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 3dwl_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLSLDYNNIF IYELLTERFS SENXXXXXQV VTDFDGVTFH ISTPXXXTKI DATA SEQUENCE LISLSMKCYP ELVNYGTLDL LKQIYGAYVH EPEMGYNFSI LIDLQQLPAX DATA SEQUENCE DEEKEQLAMS ISMLKRNVLA APFHRAFTKQ AELAXXXXXX XXXXPMLDKQ DATA SEQUENCE ATSQELMAIH YRDEETIVLW PEHDRVTVVF STKFREETDR IFGKVFLQEF DATA SEQUENCE VDARRXXXXX TAPQVLFSYR DPPLEIRDIQ XXXXXXXFGF VTFVLFERHF DATA SEQUENCE TPQNREDCIS HIQVFRNTLH FHIKASKAYM HQRMRKRVAD FQKVLNRAKP DATA SEQUENCE DVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.413 176.300 0.189 0.000 1.140 1 M CA 0.000 55.353 55.300 0.089 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 L N 0.309 121.626 121.223 0.157 0.000 2.515 2 L HA 0.401 4.741 4.340 -0.000 0.000 0.202 2 L C 0.283 177.325 176.870 0.286 0.000 1.056 2 L CA 0.661 55.654 54.840 0.254 0.000 0.847 2 L CB 0.638 42.798 42.059 0.168 0.000 1.131 2 L HN 0.534 nan 8.230 nan 0.000 0.484 3 S N 0.332 116.115 115.700 0.138 0.000 2.500 3 S HA 0.480 4.950 4.470 -0.000 0.000 0.301 3 S C -0.471 174.109 174.600 -0.033 0.000 1.092 3 S CA -0.624 57.636 58.200 0.100 0.000 1.030 3 S CB 2.150 65.418 63.200 0.113 0.000 1.031 3 S HN 0.063 nan 8.310 nan 0.000 0.483 4 L N 2.089 123.246 121.223 -0.110 0.000 2.473 4 L HA 0.185 4.525 4.340 -0.000 0.000 0.268 4 L C 0.183 176.995 176.870 -0.095 0.000 1.215 4 L CA -0.141 54.576 54.840 -0.205 0.000 0.823 4 L CB 0.323 42.201 42.059 -0.302 0.000 1.099 4 L HN 0.573 nan 8.230 nan 0.000 0.483 5 D N -0.232 120.123 120.400 -0.075 0.000 2.255 5 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 5 D C 0.713 177.015 176.300 0.003 0.000 1.078 5 D CA 0.166 54.156 54.000 -0.017 0.000 0.896 5 D CB 1.136 41.941 40.800 0.008 0.000 1.194 5 D HN 0.528 nan 8.370 nan 0.000 0.429 6 Y N 0.993 121.297 120.300 0.007 0.000 2.397 6 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 6 Y C 1.109 177.034 175.900 0.042 0.000 1.115 6 Y CA 0.212 58.324 58.100 0.019 0.000 1.208 6 Y CB -0.567 37.900 38.460 0.011 0.000 1.046 6 Y HN 0.480 nan 8.280 nan 0.000 0.552 7 N N 0.520 119.231 118.700 0.019 0.000 2.485 7 N HA 0.133 4.873 4.740 -0.000 0.000 0.280 7 N C -1.260 174.272 175.510 0.036 0.000 1.205 7 N CA -0.775 52.284 53.050 0.015 0.000 0.959 7 N CB 0.676 39.126 38.487 -0.061 0.000 1.206 7 N HN 0.254 nan 8.380 nan 0.000 0.545 8 N N 0.574 119.276 118.700 0.002 0.000 2.415 8 N HA 0.137 4.877 4.740 -0.000 0.000 0.250 8 N C 0.739 176.270 175.510 0.035 0.000 1.127 8 N CA -0.334 52.703 53.050 -0.021 0.000 0.945 8 N CB -0.154 38.194 38.487 -0.232 0.000 1.196 8 N HN 0.548 nan 8.380 nan 0.000 0.499 9 I N 3.357 123.978 120.570 0.084 0.000 2.264 9 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 9 I C 1.831 178.021 176.117 0.123 0.000 1.111 9 I CA 0.880 62.260 61.300 0.132 0.000 1.382 9 I CB -0.412 37.653 38.000 0.108 0.000 1.060 9 I HN 0.496 nan 8.210 nan 0.000 0.418 10 F N 1.493 121.426 119.950 -0.028 0.000 2.011 10 F HA -0.292 4.235 4.527 -0.000 0.000 0.296 10 F C 2.464 178.230 175.800 -0.057 0.000 1.144 10 F CA 1.967 59.933 58.000 -0.056 0.000 1.185 10 F CB -0.503 38.447 39.000 -0.084 0.000 0.961 10 F HN -0.096 nan 8.300 nan 0.000 0.485 11 I N -0.679 119.965 120.570 0.124 0.000 2.147 11 I HA -0.441 3.729 4.170 -0.000 0.000 0.245 11 I C 2.360 178.459 176.117 -0.030 0.000 1.059 11 I CA 2.275 63.574 61.300 -0.003 0.000 1.320 11 I CB -0.890 37.062 38.000 -0.080 0.000 1.021 11 I HN 0.378 nan 8.210 nan 0.000 0.415 12 Y N 1.692 121.931 120.300 -0.103 0.000 2.049 12 Y HA -0.308 4.242 4.550 -0.000 0.000 0.277 12 Y C 2.775 178.610 175.900 -0.108 0.000 1.143 12 Y CA 1.620 59.679 58.100 -0.067 0.000 1.115 12 Y CB -0.011 38.426 38.460 -0.037 0.000 0.975 12 Y HN 0.100 nan 8.280 nan 0.000 0.487 13 E N 0.411 120.447 120.200 -0.274 0.000 2.118 13 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 13 E C 2.207 178.563 176.600 -0.406 0.000 0.992 13 E CA 1.024 57.191 56.400 -0.388 0.000 0.804 13 E CB -0.587 28.954 29.700 -0.264 0.000 0.741 13 E HN 0.466 nan 8.360 nan 0.000 0.458 14 L N 0.912 121.822 121.223 -0.521 0.000 2.012 14 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 14 L C 2.215 178.868 176.870 -0.361 0.000 1.073 14 L CA 1.535 56.041 54.840 -0.558 0.000 0.748 14 L CB -0.830 40.752 42.059 -0.796 0.000 0.891 14 L HN 0.146 nan 8.230 nan 0.000 0.431 15 L N -0.643 120.415 121.223 -0.275 0.000 2.068 15 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 15 L C 2.447 179.254 176.870 -0.104 0.000 1.076 15 L CA 1.509 56.203 54.840 -0.244 0.000 0.753 15 L CB -0.744 41.313 42.059 -0.005 0.000 0.910 15 L HN 0.252 nan 8.230 nan 0.000 0.439 16 T N -0.446 114.070 114.554 -0.063 0.000 2.822 16 T HA -0.221 4.129 4.350 -0.000 0.000 0.270 16 T C 1.459 176.147 174.700 -0.020 0.000 1.064 16 T CA 1.745 63.836 62.100 -0.016 0.000 1.131 16 T CB -0.317 68.347 68.868 -0.341 0.000 0.858 16 T HN 0.499 nan 8.240 nan 0.000 0.483 17 E N 0.719 120.844 120.200 -0.126 0.000 2.276 17 E HA 0.098 4.448 4.350 -0.000 0.000 0.193 17 E C 2.137 178.661 176.600 -0.127 0.000 0.983 17 E CA 0.172 56.505 56.400 -0.112 0.000 0.861 17 E CB -0.220 29.397 29.700 -0.139 0.000 0.817 17 E HN 0.096 nan 8.360 nan 0.000 0.485 18 R N -0.021 120.341 120.500 -0.229 0.000 2.280 18 R HA 0.057 4.397 4.340 -0.000 0.000 0.207 18 R C -0.015 176.080 176.300 -0.342 0.000 1.043 18 R CA 0.409 56.325 56.100 -0.307 0.000 1.006 18 R CB -0.243 29.806 30.300 -0.417 0.000 0.885 18 R HN 0.250 nan 8.270 nan 0.000 0.467 19 F N 0.110 120.016 119.950 -0.073 0.000 2.954 19 F HA 0.174 4.701 4.527 -0.000 0.000 0.300 19 F C 1.147 176.919 175.800 -0.047 0.000 1.206 19 F CA -0.096 57.873 58.000 -0.051 0.000 1.345 19 F CB 0.271 39.242 39.000 -0.047 0.000 1.206 19 F HN -0.177 nan 8.300 nan 0.000 0.537 20 S N -1.202 114.536 115.700 0.062 0.000 4.406 20 S HA 0.034 4.504 4.470 -0.000 0.000 0.160 20 S C 1.693 176.299 174.600 0.009 0.000 0.981 20 S CA 0.389 58.608 58.200 0.031 0.000 1.170 20 S CB -0.271 62.931 63.200 0.002 0.000 1.909 20 S HN 0.302 nan 8.310 nan 0.000 0.836 21 S N 1.491 117.182 115.700 -0.015 0.000 2.288 21 S HA 0.483 4.953 4.470 -0.000 0.000 0.198 21 S C 0.566 175.157 174.600 -0.015 0.000 1.021 21 S CA 1.050 59.241 58.200 -0.015 0.000 0.973 21 S CB -0.771 62.416 63.200 -0.023 0.000 0.946 21 S HN 0.896 nan 8.310 nan 0.000 0.470 22 E N 0.246 120.430 120.200 -0.026 0.000 2.454 22 E HA 0.542 4.892 4.350 -0.000 0.000 0.315 22 E C -0.229 176.351 176.600 -0.034 0.000 0.907 22 E CA 0.268 56.653 56.400 -0.024 0.000 0.797 22 E CB -0.637 29.053 29.700 -0.017 0.000 1.396 22 E HN 1.595 nan 8.360 nan 0.000 0.389 30 V N 3.854 123.542 119.914 -0.377 0.000 2.398 30 V HA 0.710 4.830 4.120 -0.000 0.000 0.286 30 V C -0.625 175.327 176.094 -0.236 0.000 1.026 30 V CA -0.289 61.807 62.300 -0.339 0.000 0.868 30 V CB 1.810 33.492 31.823 -0.235 0.000 0.982 30 V HN 0.432 nan 8.190 nan 0.000 0.443 31 V N 5.295 125.101 119.914 -0.180 0.000 2.581 31 V HA 0.508 4.628 4.120 -0.000 0.000 0.303 31 V C 0.321 176.397 176.094 -0.031 0.000 1.041 31 V CA -0.382 61.787 62.300 -0.218 0.000 0.907 31 V CB 2.076 33.686 31.823 -0.355 0.000 0.994 31 V HN 0.949 nan 8.190 nan 0.000 0.442 32 T N 2.331 116.838 114.554 -0.078 0.000 2.928 32 T HA 0.423 4.773 4.350 -0.000 0.000 0.284 32 T C -0.887 173.804 174.700 -0.015 0.000 1.008 32 T CA -0.259 61.822 62.100 -0.032 0.000 1.057 32 T CB 1.171 69.984 68.868 -0.091 0.000 1.018 32 T HN 0.866 nan 8.240 nan 0.000 0.493 33 D N 0.965 121.381 120.400 0.027 0.000 2.592 33 D HA 0.374 5.014 4.640 -0.000 0.000 0.263 33 D C -0.651 175.610 176.300 -0.066 0.000 1.132 33 D CA -0.665 53.335 54.000 -0.001 0.000 0.996 33 D CB 1.265 42.263 40.800 0.330 0.000 1.442 33 D HN 0.391 nan 8.370 nan 0.000 0.486 34 F N 1.008 121.016 119.950 0.097 0.000 2.539 34 F HA 0.091 4.618 4.527 -0.000 0.000 0.340 34 F C 1.172 177.020 175.800 0.080 0.000 1.185 34 F CA 0.464 58.503 58.000 0.065 0.000 1.333 34 F CB 0.169 39.203 39.000 0.056 0.000 1.152 34 F HN 0.253 nan 8.300 nan 0.000 0.602 35 D N 0.571 121.134 120.400 0.272 0.000 2.746 35 D HA -0.142 4.498 4.640 -0.000 0.000 0.236 35 D C 1.019 177.376 176.300 0.096 0.000 1.129 35 D CA 1.240 55.334 54.000 0.156 0.000 0.691 35 D CB -1.656 39.309 40.800 0.274 0.000 1.077 35 D HN 1.088 nan 8.370 nan 0.000 0.432 36 G N -1.826 107.009 108.800 0.057 0.000 2.179 36 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 36 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 36 G C 0.423 175.338 174.900 0.024 0.000 1.010 36 G CA 0.390 45.505 45.100 0.025 0.000 0.736 36 G HN 0.678 nan 8.290 nan 0.000 0.513 37 V N 0.664 120.602 119.914 0.041 0.000 2.686 37 V HA 0.712 4.832 4.120 -0.000 0.000 0.295 37 V C 0.676 176.749 176.094 -0.035 0.000 1.057 37 V CA 0.391 62.686 62.300 -0.009 0.000 1.012 37 V CB 1.709 33.544 31.823 0.019 0.000 1.006 37 V HN 0.406 nan 8.190 nan 0.000 0.477 38 T N 3.711 118.202 114.554 -0.104 0.000 2.876 38 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 38 T C -0.996 173.631 174.700 -0.122 0.000 1.014 38 T CA -0.311 61.780 62.100 -0.015 0.000 0.986 38 T CB 1.413 70.324 68.868 0.072 0.000 1.021 38 T HN 0.254 nan 8.240 nan 0.000 0.458 39 F N 0.992 120.996 119.950 0.090 0.000 2.532 39 F HA 0.479 5.006 4.527 -0.000 0.000 0.321 39 F C 0.240 176.030 175.800 -0.016 0.000 1.089 39 F CA -0.837 57.188 58.000 0.042 0.000 0.926 39 F CB 1.908 40.916 39.000 0.014 0.000 1.168 39 F HN 0.698 nan 8.300 nan 0.000 0.459 40 H N 3.262 122.296 119.070 -0.060 0.000 2.866 40 H HA 0.518 5.074 4.556 -0.000 0.000 0.287 40 H C -1.141 174.110 175.328 -0.129 0.000 1.106 40 H CA -0.711 55.216 56.048 -0.200 0.000 1.396 40 H CB 0.566 29.949 29.762 -0.632 0.000 1.469 40 H HN 0.455 nan 8.280 nan 0.000 0.500 41 I N 3.795 124.401 120.570 0.061 0.000 2.347 41 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 41 I C 0.399 176.588 176.117 0.121 0.000 1.090 41 I CA 0.502 61.853 61.300 0.086 0.000 1.314 41 I CB 0.783 38.843 38.000 0.100 0.000 1.423 41 I HN 0.406 nan 8.210 nan 0.000 0.503 42 S N 3.933 119.721 115.700 0.146 0.000 2.689 42 S HA 0.846 5.316 4.470 -0.000 0.000 0.306 42 S C -0.417 174.199 174.600 0.027 0.000 1.104 42 S CA -0.467 57.818 58.200 0.142 0.000 0.973 42 S CB 1.313 64.571 63.200 0.097 0.000 1.121 42 S HN 0.605 nan 8.310 nan 0.000 0.523 43 T N 2.065 116.630 114.554 0.018 0.000 3.262 43 T HA 0.490 4.840 4.350 -0.000 0.000 0.336 43 T C -2.682 172.011 174.700 -0.011 0.000 0.911 43 T CA -0.967 61.124 62.100 -0.015 0.000 1.154 43 T CB 0.285 69.141 68.868 -0.021 0.000 1.007 43 T HN 0.515 nan 8.240 nan 0.000 0.488 49 K N 0.610 120.985 120.400 -0.043 0.000 2.668 49 K HA 0.897 5.217 4.320 -0.000 0.000 0.246 49 K C -0.209 176.353 176.600 -0.063 0.000 0.976 49 K CA -0.021 56.241 56.287 -0.042 0.000 0.902 49 K CB -0.235 32.249 32.500 -0.028 0.000 1.172 49 K HN 1.822 nan 8.250 nan 0.000 0.452 50 I N 1.756 122.279 120.570 -0.077 0.000 2.634 50 I HA 0.737 4.907 4.170 -0.000 0.000 0.284 50 I C 0.650 176.717 176.117 -0.083 0.000 1.124 50 I CA -0.470 60.779 61.300 -0.085 0.000 1.417 50 I CB 0.439 38.369 38.000 -0.117 0.000 1.396 50 I HN 0.873 nan 8.210 nan 0.000 0.571 51 L N 5.107 126.282 121.223 -0.080 0.000 2.635 51 L HA 0.966 5.306 4.340 -0.000 0.000 0.250 51 L C -0.190 176.642 176.870 -0.063 0.000 1.117 51 L CA -0.771 54.010 54.840 -0.098 0.000 0.834 51 L CB 1.521 43.511 42.059 -0.115 0.000 1.544 51 L HN 0.829 nan 8.230 nan 0.000 0.511 52 I N -0.063 120.462 120.570 -0.074 0.000 2.728 52 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 52 I C -1.683 174.396 176.117 -0.064 0.000 1.623 52 I CA 0.241 61.523 61.300 -0.030 0.000 1.048 52 I CB 1.557 39.558 38.000 0.001 0.000 1.474 52 I HN 0.549 nan 8.210 nan 0.000 0.439 53 S N 6.925 122.587 115.700 -0.064 0.000 2.541 53 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 53 S C -1.171 173.381 174.600 -0.080 0.000 1.112 53 S CA -0.557 57.542 58.200 -0.168 0.000 0.925 53 S CB 2.277 65.149 63.200 -0.546 0.000 1.067 53 S HN 0.625 nan 8.310 nan 0.000 0.479 54 L N 2.533 123.728 121.223 -0.046 0.000 2.330 54 L HA 0.880 5.219 4.340 -0.000 0.000 0.271 54 L C -0.797 176.034 176.870 -0.065 0.000 1.013 54 L CA -0.178 54.510 54.840 -0.252 0.000 0.816 54 L CB 1.813 43.776 42.059 -0.161 0.000 1.287 54 L HN 0.789 nan 8.230 nan 0.000 0.435 55 S N 3.988 119.619 115.700 -0.116 0.000 2.673 55 S HA 0.525 4.995 4.470 -0.000 0.000 0.256 55 S C -0.848 173.716 174.600 -0.060 0.000 1.141 55 S CA -0.865 57.300 58.200 -0.059 0.000 1.109 55 S CB 0.741 63.926 63.200 -0.025 0.000 1.101 55 S HN 0.596 nan 8.310 nan 0.000 0.471 56 M N 2.916 122.518 119.600 0.003 0.000 2.318 56 M HA 0.461 4.941 4.480 -0.000 0.000 0.347 56 M C 1.584 177.945 176.300 0.102 0.000 1.175 56 M CA -0.553 54.797 55.300 0.084 0.000 1.075 56 M CB 1.523 34.232 32.600 0.182 0.000 1.614 56 M HN 0.803 nan 8.290 nan 0.000 0.456 57 K N 1.046 121.495 120.400 0.082 0.000 2.097 57 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 57 K C 1.648 178.314 176.600 0.110 0.000 1.049 57 K CA 2.115 58.446 56.287 0.073 0.000 0.933 57 K CB -1.447 31.083 32.500 0.049 0.000 0.717 57 K HN 1.023 nan 8.250 nan 0.000 0.442 58 C N -1.635 117.754 119.300 0.147 0.000 2.618 58 C HA 0.265 4.725 4.460 -0.000 0.000 0.264 58 C C 2.192 177.280 174.990 0.163 0.000 1.334 58 C CA 0.006 59.117 59.018 0.156 0.000 1.731 58 C CB -1.773 26.087 27.740 0.200 0.000 1.852 58 C HN 0.560 nan 8.230 nan 0.000 0.566 59 Y N 4.226 124.566 120.300 0.067 0.000 2.062 59 Y HA -0.169 4.381 4.550 -0.000 0.000 0.276 59 Y C -0.211 175.715 175.900 0.044 0.000 1.189 59 Y CA 2.916 61.051 58.100 0.059 0.000 1.130 59 Y CB -1.379 37.114 38.460 0.054 0.000 0.959 59 Y HN 0.272 nan 8.280 nan 0.000 0.499 60 P HA -0.172 nan 4.420 nan 0.000 0.223 60 P C 1.081 178.319 177.300 -0.103 0.000 1.151 60 P CA 1.889 64.978 63.100 -0.020 0.000 0.787 60 P CB -0.157 31.587 31.700 0.073 0.000 0.788 61 E N 0.207 120.371 120.200 -0.060 0.000 2.110 61 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 61 E C 1.663 178.189 176.600 -0.123 0.000 0.988 61 E CA 0.793 57.150 56.400 -0.072 0.000 0.804 61 E CB -0.435 29.282 29.700 0.028 0.000 0.745 61 E HN 0.152 nan 8.360 nan 0.000 0.458 62 L N 0.267 121.432 121.223 -0.097 0.000 2.552 62 L HA -0.013 4.327 4.340 -0.000 0.000 0.227 62 L C 2.276 179.029 176.870 -0.195 0.000 1.146 62 L CA 0.711 55.517 54.840 -0.056 0.000 0.858 62 L CB -0.242 41.781 42.059 -0.060 0.000 0.969 62 L HN 0.183 nan 8.230 nan 0.000 0.451 63 V N -0.784 118.950 119.914 -0.300 0.000 2.427 63 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 63 V C 2.193 178.174 176.094 -0.190 0.000 1.051 63 V CA 2.374 64.519 62.300 -0.259 0.000 1.048 63 V CB -0.474 31.223 31.823 -0.211 0.000 0.666 63 V HN 0.358 nan 8.190 nan 0.000 0.456 64 N N -0.819 117.716 118.700 -0.276 0.000 2.270 64 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 64 N C 1.555 176.902 175.510 -0.272 0.000 1.016 64 N CA 1.342 54.202 53.050 -0.316 0.000 0.870 64 N CB -0.468 37.742 38.487 -0.462 0.000 0.979 64 N HN 0.821 nan 8.380 nan 0.000 0.431 65 Y N -0.870 119.385 120.300 -0.075 0.000 2.583 65 Y HA 0.180 4.730 4.550 -0.000 0.000 0.293 65 Y C 1.520 177.389 175.900 -0.052 0.000 1.157 65 Y CA 0.148 58.206 58.100 -0.070 0.000 1.315 65 Y CB 0.307 38.711 38.460 -0.093 0.000 1.021 65 Y HN 0.109 nan 8.280 nan 0.000 0.536 66 G N -0.738 108.091 108.800 0.048 0.000 2.143 66 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.175 66 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.175 66 G C 0.785 175.695 174.900 0.016 0.000 1.004 66 G CA 0.355 45.472 45.100 0.028 0.000 0.671 66 G HN 0.291 nan 8.290 nan 0.000 0.512 67 T N 0.595 115.137 114.554 -0.020 0.000 2.674 67 T HA -0.016 4.334 4.350 -0.000 0.000 0.265 67 T C 3.148 177.821 174.700 -0.046 0.000 1.039 67 T CA 2.928 65.000 62.100 -0.048 0.000 1.150 67 T CB -0.526 68.254 68.868 -0.147 0.000 0.864 67 T HN 1.350 nan 8.240 nan 0.000 0.427 68 L N 1.512 122.701 121.223 -0.055 0.000 2.351 68 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 68 L C 2.154 179.066 176.870 0.070 0.000 1.127 68 L CA 2.372 57.235 54.840 0.039 0.000 0.786 68 L CB -1.350 40.741 42.059 0.052 0.000 0.914 68 L HN 0.307 nan 8.230 nan 0.000 0.443 69 D N -1.198 119.227 120.400 0.042 0.000 2.320 69 D HA -0.024 4.616 4.640 -0.000 0.000 0.228 69 D C 2.169 178.500 176.300 0.051 0.000 0.978 69 D CA 0.954 54.985 54.000 0.052 0.000 0.905 69 D CB 0.152 40.972 40.800 0.034 0.000 1.051 69 D HN 0.504 nan 8.370 nan 0.000 0.471 70 L N 1.208 122.451 121.223 0.034 0.000 2.089 70 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 70 L C 2.313 179.205 176.870 0.036 0.000 1.079 70 L CA 1.053 55.908 54.840 0.024 0.000 0.758 70 L CB -0.116 41.966 42.059 0.039 0.000 0.891 70 L HN 0.021 nan 8.230 nan 0.000 0.433 71 L N -0.084 121.172 121.223 0.054 0.000 2.044 71 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 71 L C 2.996 180.028 176.870 0.270 0.000 1.075 71 L CA 1.446 56.362 54.840 0.127 0.000 0.747 71 L CB -0.958 41.019 42.059 -0.137 0.000 0.903 71 L HN 0.180 nan 8.230 nan 0.000 0.435 72 K N 0.181 120.722 120.400 0.235 0.000 2.585 72 K HA -0.177 4.143 4.320 -0.000 0.000 0.194 72 K C 1.758 178.450 176.600 0.153 0.000 1.037 72 K CA 1.445 57.874 56.287 0.237 0.000 0.964 72 K CB -0.610 32.003 32.500 0.188 0.000 0.787 72 K HN 0.561 nan 8.250 nan 0.000 0.488 73 Q N -0.896 118.966 119.800 0.103 0.000 2.387 73 Q HA 0.157 4.497 4.340 -0.000 0.000 0.208 73 Q C 2.055 178.065 176.000 0.016 0.000 0.935 73 Q CA 0.373 56.204 55.803 0.047 0.000 0.891 73 Q CB 0.166 28.911 28.738 0.011 0.000 1.007 73 Q HN 0.582 nan 8.270 nan 0.000 0.548 74 I N 0.197 120.736 120.570 -0.052 0.000 2.193 74 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 74 I C 0.992 176.981 176.117 -0.212 0.000 1.084 74 I CA 1.142 62.299 61.300 -0.238 0.000 1.365 74 I CB -0.044 37.640 38.000 -0.527 0.000 1.064 74 I HN 0.230 nan 8.210 nan 0.000 0.410 75 Y N 1.028 121.482 120.300 0.256 0.000 2.493 75 Y HA 0.311 4.861 4.550 -0.000 0.000 0.275 75 Y C 2.086 178.170 175.900 0.306 0.000 1.183 75 Y CA -0.044 58.272 58.100 0.360 0.000 1.258 75 Y CB -0.949 37.765 38.460 0.424 0.000 1.108 75 Y HN 0.112 nan 8.280 nan 0.000 0.521 76 G N 1.660 110.622 108.800 0.270 0.000 3.135 76 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.315 76 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.315 76 G C 1.879 176.845 174.900 0.110 0.000 1.187 76 G CA 2.126 47.321 45.100 0.158 0.000 1.089 76 G HN 0.509 nan 8.290 nan 0.000 0.972 77 A N -1.078 121.732 122.820 -0.016 0.000 1.935 77 A HA 0.307 4.627 4.320 -0.000 0.000 0.214 77 A C 2.202 179.723 177.584 -0.106 0.000 1.178 77 A CA 1.547 53.497 52.037 -0.144 0.000 0.640 77 A CB -0.345 18.452 19.000 -0.339 0.000 0.825 77 A HN 0.530 nan 8.150 nan 0.000 0.447 78 Y N 0.306 120.691 120.300 0.141 0.000 2.639 78 Y HA 0.053 4.603 4.550 -0.000 0.000 0.297 78 Y C 0.883 176.830 175.900 0.079 0.000 1.151 78 Y CA -0.212 57.958 58.100 0.115 0.000 1.335 78 Y CB -0.894 37.656 38.460 0.151 0.000 0.994 78 Y HN -0.016 nan 8.280 nan 0.000 0.548 79 V N 1.878 121.922 119.914 0.216 0.000 2.655 79 V HA -0.012 4.107 4.120 -0.000 0.000 0.300 79 V C 0.226 176.376 176.094 0.093 0.000 1.044 79 V CA -0.118 62.242 62.300 0.100 0.000 1.095 79 V CB 0.405 32.329 31.823 0.169 0.000 0.952 79 V HN 0.358 nan 8.190 nan 0.000 0.485 80 H N 2.272 121.267 119.070 -0.125 0.000 2.980 80 H HA 0.365 4.921 4.556 -0.000 0.000 0.367 80 H C -0.564 174.696 175.328 -0.114 0.000 1.206 80 H CA -0.951 55.042 56.048 -0.093 0.000 1.126 80 H CB 1.980 31.688 29.762 -0.090 0.000 1.838 80 H HN 0.687 nan 8.280 nan 0.000 0.552 81 E N 3.897 123.653 120.200 -0.740 0.000 2.694 81 E HA 0.031 4.380 4.350 -0.000 0.000 0.250 81 E C -2.153 174.248 176.600 -0.331 0.000 0.963 81 E CA -0.706 55.403 56.400 -0.486 0.000 0.949 81 E CB 0.414 29.828 29.700 -0.475 0.000 0.911 81 E HN 0.254 nan 8.360 nan 0.000 0.500 82 P HA -0.080 nan 4.420 nan 0.000 0.267 82 P C -0.339 176.936 177.300 -0.041 0.000 1.209 82 P CA 0.169 63.212 63.100 -0.094 0.000 0.763 82 P CB 0.591 32.264 31.700 -0.045 0.000 0.816 83 E N 3.140 123.333 120.200 -0.012 0.000 2.502 83 E HA -0.015 4.334 4.350 -0.000 0.000 0.261 83 E C 0.169 176.835 176.600 0.111 0.000 0.974 83 E CA -0.307 56.108 56.400 0.025 0.000 0.936 83 E CB 0.317 29.973 29.700 -0.073 0.000 0.926 83 E HN 0.314 nan 8.360 nan 0.000 0.459 84 M N 3.438 123.076 119.600 0.064 0.000 2.356 84 M HA 0.023 4.503 4.480 -0.000 0.000 0.348 84 M C 0.906 177.227 176.300 0.035 0.000 1.595 84 M CA 1.399 56.721 55.300 0.036 0.000 1.095 84 M CB -0.270 32.335 32.600 0.007 0.000 1.963 84 M HN 0.880 nan 8.290 nan 0.000 0.459 85 G N 3.745 112.504 108.800 -0.068 0.000 2.184 85 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 85 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 85 G C -0.550 173.984 174.900 -0.610 0.000 0.995 85 G CA -0.464 44.450 45.100 -0.311 0.000 0.651 85 G HN 0.611 nan 8.290 nan 0.000 0.511 86 Y N -1.204 119.050 120.300 -0.076 0.000 2.638 86 Y HA 0.586 5.136 4.550 -0.000 0.000 0.339 86 Y C 1.021 176.842 175.900 -0.133 0.000 1.084 86 Y CA -0.692 57.347 58.100 -0.101 0.000 1.068 86 Y CB 0.994 39.397 38.460 -0.095 0.000 1.294 86 Y HN -0.032 nan 8.280 nan 0.000 0.480 87 N N -0.102 118.571 118.700 -0.045 0.000 2.432 87 N HA 0.133 4.873 4.740 -0.000 0.000 0.174 87 N C -1.208 174.173 175.510 -0.215 0.000 1.037 87 N CA 0.363 53.238 53.050 -0.293 0.000 0.892 87 N CB 0.872 38.886 38.487 -0.787 0.000 1.049 87 N HN 0.399 nan 8.380 nan 0.000 0.442 88 F N -0.128 119.659 119.950 -0.272 0.000 2.641 88 F HA 0.554 5.081 4.527 -0.000 0.000 0.308 88 F C -1.727 174.034 175.800 -0.065 0.000 1.105 88 F CA -0.649 57.266 58.000 -0.142 0.000 0.964 88 F CB 1.663 40.585 39.000 -0.131 0.000 1.294 88 F HN -0.345 nan 8.300 nan 0.000 0.442 89 S N 4.251 119.415 115.700 -0.893 0.000 2.548 89 S HA 0.860 5.330 4.470 -0.000 0.000 0.276 89 S C -0.400 173.788 174.600 -0.688 0.000 1.129 89 S CA -0.193 57.656 58.200 -0.585 0.000 0.931 89 S CB 1.386 64.452 63.200 -0.224 0.000 1.068 89 S HN 0.908 nan 8.310 nan 0.000 0.480 90 I N 0.785 121.110 120.570 -0.409 0.000 2.924 90 I HA 0.994 5.164 4.170 -0.000 0.000 0.316 90 I C -0.114 175.951 176.117 -0.087 0.000 1.014 90 I CA -1.114 60.072 61.300 -0.190 0.000 1.106 90 I CB 0.540 38.433 38.000 -0.178 0.000 1.311 90 I HN 0.981 nan 8.210 nan 0.000 0.502 91 L N 3.781 125.012 121.223 0.013 0.000 2.563 91 L HA 0.820 5.160 4.340 -0.000 0.000 0.259 91 L C -0.030 176.896 176.870 0.093 0.000 1.034 91 L CA -0.193 54.631 54.840 -0.026 0.000 0.899 91 L CB 0.092 42.046 42.059 -0.175 0.000 1.159 91 L HN 2.312 nan 8.230 nan 0.000 0.456 92 I N 0.422 121.020 120.570 0.047 0.000 2.517 92 I HA 0.537 4.707 4.170 -0.000 0.000 0.285 92 I C 0.475 176.655 176.117 0.105 0.000 1.106 92 I CA -0.060 61.299 61.300 0.099 0.000 1.402 92 I CB 0.638 38.660 38.000 0.038 0.000 1.399 92 I HN 0.837 nan 8.210 nan 0.000 0.535 93 D N 5.244 125.749 120.400 0.175 0.000 2.380 93 D HA 0.445 5.085 4.640 -0.000 0.000 0.230 93 D C 1.136 177.512 176.300 0.127 0.000 1.154 93 D CA 0.263 54.328 54.000 0.108 0.000 0.859 93 D CB 1.546 42.405 40.800 0.099 0.000 1.045 93 D HN 0.740 nan 8.370 nan 0.000 0.495 94 L N 3.040 124.302 121.223 0.066 0.000 2.450 94 L HA -0.085 4.255 4.340 -0.000 0.000 0.224 94 L C 2.507 179.434 176.870 0.095 0.000 1.149 94 L CA 2.322 57.207 54.840 0.074 0.000 0.816 94 L CB -1.908 40.122 42.059 -0.049 0.000 0.932 94 L HN 0.706 nan 8.230 nan 0.000 0.449 95 Q N -1.407 118.437 119.800 0.073 0.000 2.339 95 Q HA 0.334 4.674 4.340 -0.000 0.000 0.205 95 Q C 1.806 177.850 176.000 0.073 0.000 0.925 95 Q CA 1.227 57.066 55.803 0.061 0.000 0.898 95 Q CB -0.300 28.460 28.738 0.037 0.000 1.013 95 Q HN 1.273 nan 8.270 nan 0.000 0.504 96 Q N -0.527 119.329 119.800 0.093 0.000 2.211 96 Q HA 0.760 5.099 4.340 -0.000 0.000 0.301 96 Q C 0.647 176.729 176.000 0.136 0.000 0.884 96 Q CA 0.327 56.186 55.803 0.093 0.000 1.115 96 Q CB -0.964 27.818 28.738 0.073 0.000 1.217 96 Q HN 1.295 nan 8.270 nan 0.000 0.451 97 L N -0.672 120.645 121.223 0.157 0.000 2.474 97 L HA 0.918 5.258 4.340 -0.000 0.000 0.259 97 L C -0.154 176.763 176.870 0.079 0.000 1.232 97 L CA -0.743 54.194 54.840 0.163 0.000 0.821 97 L CB -1.200 40.983 42.059 0.206 0.000 1.108 97 L HN 0.556 nan 8.230 nan 0.000 0.495 98 P HA 0.555 nan 4.420 nan 0.000 0.270 98 P C 0.481 177.771 177.300 -0.016 0.000 1.227 98 P CA 0.474 63.577 63.100 0.005 0.000 0.788 98 P CB 0.021 31.702 31.700 -0.032 0.000 0.926 102 E N -0.026 120.159 120.200 -0.026 0.000 2.318 102 E HA 0.331 4.681 4.350 -0.000 0.000 0.193 102 E C 2.079 178.660 176.600 -0.032 0.000 0.998 102 E CA 1.834 58.220 56.400 -0.022 0.000 0.859 102 E CB -0.979 28.714 29.700 -0.012 0.000 0.812 102 E HN 1.007 nan 8.360 nan 0.000 0.492 103 E N 0.452 120.628 120.200 -0.040 0.000 2.274 103 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 103 E C 2.362 178.903 176.600 -0.099 0.000 0.996 103 E CA 1.649 58.021 56.400 -0.046 0.000 0.840 103 E CB -1.138 28.546 29.700 -0.027 0.000 0.772 103 E HN 0.718 nan 8.360 nan 0.000 0.491 104 K N 0.031 120.345 120.400 -0.142 0.000 2.097 104 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 104 K C 2.150 178.555 176.600 -0.326 0.000 1.049 104 K CA 1.874 57.980 56.287 -0.303 0.000 0.933 104 K CB -0.984 31.355 32.500 -0.269 0.000 0.717 104 K HN 0.762 nan 8.250 nan 0.000 0.442 105 E N -0.219 119.901 120.200 -0.133 0.000 2.394 105 E HA 0.393 4.743 4.350 -0.000 0.000 0.191 105 E C 1.710 178.332 176.600 0.038 0.000 1.044 105 E CA 0.788 57.181 56.400 -0.011 0.000 0.939 105 E CB -0.747 28.976 29.700 0.039 0.000 1.089 105 E HN 0.822 nan 8.360 nan 0.000 0.456 106 Q N -1.310 118.475 119.800 -0.025 0.000 2.431 106 Q HA 0.534 4.874 4.340 -0.000 0.000 0.244 106 Q C 2.565 178.558 176.000 -0.010 0.000 0.880 106 Q CA 0.997 56.793 55.803 -0.011 0.000 0.954 106 Q CB -0.713 28.014 28.738 -0.018 0.000 1.105 106 Q HN 1.128 nan 8.270 nan 0.000 0.558 107 L N 0.496 121.688 121.223 -0.051 0.000 2.093 107 L HA 0.409 4.749 4.340 -0.000 0.000 0.208 107 L C 2.945 179.838 176.870 0.038 0.000 1.085 107 L CA 2.503 57.318 54.840 -0.042 0.000 0.755 107 L CB -1.884 40.078 42.059 -0.163 0.000 0.904 107 L HN 0.748 nan 8.230 nan 0.000 0.435 108 A N -0.637 122.224 122.820 0.069 0.000 1.842 108 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 108 A C 2.795 180.508 177.584 0.215 0.000 1.206 108 A CA 4.265 56.459 52.037 0.262 0.000 0.630 108 A CB -1.072 18.173 19.000 0.409 0.000 0.839 108 A HN 1.455 nan 8.150 nan 0.000 0.447 109 M N -1.171 118.467 119.600 0.064 0.000 2.108 109 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 109 M C 2.607 178.901 176.300 -0.010 0.000 1.066 109 M CA 3.046 58.247 55.300 -0.165 0.000 1.107 109 M CB -2.080 30.350 32.600 -0.283 0.000 1.356 109 M HN 0.658 nan 8.290 nan 0.000 0.406 110 S N -0.149 115.582 115.700 0.052 0.000 2.359 110 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 110 S C 2.014 176.808 174.600 0.324 0.000 1.039 110 S CA 2.029 60.307 58.200 0.130 0.000 1.042 110 S CB -0.592 62.663 63.200 0.092 0.000 0.915 110 S HN 0.727 nan 8.310 nan 0.000 0.439 111 I N 1.510 122.257 120.570 0.296 0.000 2.315 111 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 111 I C 2.550 178.744 176.117 0.128 0.000 1.117 111 I CA 1.378 62.820 61.300 0.236 0.000 1.404 111 I CB -0.385 37.684 38.000 0.114 0.000 1.071 111 I HN 0.461 nan 8.210 nan 0.000 0.419 112 S N 0.177 115.931 115.700 0.090 0.000 2.489 112 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 112 S C 1.764 176.380 174.600 0.026 0.000 0.995 112 S CA 0.465 58.668 58.200 0.005 0.000 0.934 112 S CB -0.083 63.134 63.200 0.027 0.000 0.771 112 S HN 0.274 nan 8.310 nan 0.000 0.522 113 M N 1.357 121.019 119.600 0.104 0.000 2.628 113 M HA 0.270 4.750 4.480 -0.000 0.000 0.232 113 M C 1.410 177.860 176.300 0.251 0.000 1.128 113 M CA -0.068 55.316 55.300 0.140 0.000 1.040 113 M CB -0.858 31.810 32.600 0.113 0.000 1.608 113 M HN 0.313 nan 8.290 nan 0.000 0.507 114 L N 1.045 122.448 121.223 0.300 0.000 2.034 114 L HA -0.294 4.046 4.340 -0.000 0.000 0.217 114 L C 2.271 179.376 176.870 0.392 0.000 1.077 114 L CA 2.021 57.102 54.840 0.401 0.000 0.769 114 L CB -0.873 41.476 42.059 0.483 0.000 0.890 114 L HN 0.335 nan 8.230 nan 0.000 0.435 115 K N -1.051 119.611 120.400 0.438 0.000 2.062 115 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 115 K C 2.195 178.937 176.600 0.237 0.000 1.051 115 K CA 0.546 57.042 56.287 0.349 0.000 0.941 115 K CB -0.069 32.671 32.500 0.400 0.000 0.719 115 K HN 0.121 nan 8.250 nan 0.000 0.440 116 R N 1.619 122.239 120.500 0.201 0.000 2.112 116 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 116 R C 1.673 178.057 176.300 0.139 0.000 1.137 116 R CA 1.754 57.935 56.100 0.135 0.000 0.944 116 R CB -0.808 29.553 30.300 0.102 0.000 0.857 116 R HN 0.330 nan 8.270 nan 0.000 0.435 117 N N 0.307 119.113 118.700 0.178 0.000 2.106 117 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 117 N C 1.839 177.441 175.510 0.153 0.000 1.029 117 N CA 1.777 54.930 53.050 0.171 0.000 0.848 117 N CB -0.614 37.998 38.487 0.209 0.000 1.007 117 N HN 0.282 nan 8.380 nan 0.000 0.423 118 V N -0.965 119.045 119.914 0.159 0.000 2.982 118 V HA -0.018 4.102 4.120 -0.000 0.000 0.265 118 V C 1.399 177.568 176.094 0.126 0.000 1.122 118 V CA 1.269 63.646 62.300 0.128 0.000 1.143 118 V CB -0.695 31.244 31.823 0.193 0.000 0.726 118 V HN 0.175 nan 8.190 nan 0.000 0.507 119 L N 0.046 121.355 121.223 0.144 0.000 3.186 119 L HA 0.712 5.052 4.340 -0.000 0.000 0.292 119 L C 1.105 178.082 176.870 0.177 0.000 1.303 119 L CA 0.534 55.463 54.840 0.147 0.000 0.940 119 L CB 0.597 42.745 42.059 0.150 0.000 1.358 119 L HN 0.302 nan 8.230 nan 0.000 0.581 120 A N -1.453 121.473 122.820 0.176 0.000 2.701 120 A HA 0.447 4.767 4.320 -0.000 0.000 0.241 120 A C 1.695 179.416 177.584 0.228 0.000 1.231 120 A CA 0.691 52.847 52.037 0.197 0.000 1.003 120 A CB 0.242 19.318 19.000 0.128 0.000 1.281 120 A HN 0.339 nan 8.150 nan 0.000 0.600 121 A N 1.488 124.418 122.820 0.183 0.000 1.898 121 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 121 A C 0.007 177.625 177.584 0.056 0.000 1.181 121 A CA 1.906 54.040 52.037 0.160 0.000 0.620 121 A CB -1.403 17.663 19.000 0.109 0.000 0.819 121 A HN 0.369 nan 8.150 nan 0.000 0.442 122 P HA -0.145 nan 4.420 nan 0.000 0.215 122 P C 1.019 178.018 177.300 -0.503 0.000 1.153 122 P CA 1.114 63.972 63.100 -0.404 0.000 0.853 122 P CB -0.187 31.127 31.700 -0.643 0.000 0.788 123 F N -1.609 118.104 119.950 -0.396 0.000 2.102 123 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 123 F C 2.555 177.934 175.800 -0.701 0.000 1.105 123 F CA 1.630 59.223 58.000 -0.679 0.000 1.239 123 F CB -1.415 37.223 39.000 -0.603 0.000 0.991 123 F HN 0.063 nan 8.300 nan 0.000 0.474 124 H N -0.361 118.691 119.070 -0.029 0.000 2.290 124 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 124 H C 1.129 176.454 175.328 -0.004 0.000 1.087 124 H CA 1.247 57.351 56.048 0.093 0.000 1.291 124 H CB -0.056 29.780 29.762 0.123 0.000 1.369 124 H HN -0.039 nan 8.280 nan 0.000 0.492 125 R N 0.567 121.108 120.500 0.068 0.000 3.907 125 R HA 0.208 4.548 4.340 -0.000 0.000 0.241 125 R C 0.172 176.402 176.300 -0.116 0.000 1.784 125 R CA 0.538 56.641 56.100 0.006 0.000 1.509 125 R CB 0.442 30.761 30.300 0.030 0.000 1.275 125 R HN 0.351 nan 8.270 nan 0.000 0.642 126 A N -0.703 121.991 122.820 -0.210 0.000 2.212 126 A HA 0.107 4.427 4.320 -0.000 0.000 0.169 126 A C 0.907 178.309 177.584 -0.303 0.000 1.802 126 A CA -0.292 51.554 52.037 -0.317 0.000 1.344 126 A CB 0.061 18.741 19.000 -0.533 0.000 1.566 126 A HN 0.188 nan 8.150 nan 0.000 0.419 127 F N 1.761 121.605 119.950 -0.176 0.000 2.407 127 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 127 F C 2.381 178.190 175.800 0.016 0.000 1.097 127 F CA 1.831 59.702 58.000 -0.214 0.000 1.422 127 F CB -0.825 38.093 39.000 -0.138 0.000 1.067 127 F HN 0.156 nan 8.300 nan 0.000 0.539 128 T N -0.713 113.955 114.554 0.190 0.000 2.896 128 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 128 T C 2.404 177.173 174.700 0.115 0.000 1.050 128 T CA 1.642 63.837 62.100 0.159 0.000 1.140 128 T CB -0.327 68.615 68.868 0.124 0.000 0.877 128 T HN 0.323 nan 8.240 nan 0.000 0.457 129 K N 1.050 121.493 120.400 0.071 0.000 2.116 129 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 129 K C 2.228 178.882 176.600 0.090 0.000 1.052 129 K CA 1.393 57.718 56.287 0.063 0.000 0.952 129 K CB -1.548 30.970 32.500 0.029 0.000 0.729 129 K HN 0.563 nan 8.250 nan 0.000 0.446 130 Q N -0.104 119.754 119.800 0.097 0.000 2.408 130 Q HA 0.621 4.960 4.340 -0.000 0.000 0.214 130 Q C 1.761 177.903 176.000 0.237 0.000 0.957 130 Q CA 1.151 57.044 55.803 0.149 0.000 0.965 130 Q CB -0.809 28.000 28.738 0.120 0.000 0.991 130 Q HN 0.875 nan 8.270 nan 0.000 0.505 131 A N -1.358 121.578 122.820 0.193 0.000 1.917 131 A HA 0.457 4.777 4.320 -0.000 0.000 0.200 131 A C 2.098 179.755 177.584 0.123 0.000 1.671 131 A CA 1.202 53.342 52.037 0.172 0.000 1.034 131 A CB -0.294 18.815 19.000 0.181 0.000 1.057 131 A HN 0.678 nan 8.150 nan 0.000 0.507 132 E N -0.242 120.023 120.200 0.109 0.000 2.267 132 E HA 0.233 4.583 4.350 -0.000 0.000 0.197 132 E C 1.114 177.765 176.600 0.085 0.000 0.998 132 E CA 1.305 57.755 56.400 0.084 0.000 0.830 132 E CB -1.602 28.141 29.700 0.072 0.000 0.751 132 E HN 1.502 nan 8.360 nan 0.000 0.491 133 L N 0.256 121.541 121.223 0.104 0.000 2.448 133 L HA 0.786 5.126 4.340 -0.000 0.000 0.278 133 L C 0.699 177.643 176.870 0.123 0.000 1.201 133 L CA 0.252 55.162 54.840 0.116 0.000 1.036 133 L CB -0.883 41.265 42.059 0.149 0.000 1.325 133 L HN 0.855 nan 8.230 nan 0.000 0.441 146 M N -0.339 119.222 119.600 -0.064 0.000 5.718 146 M HA 0.644 5.124 4.480 -0.000 0.000 0.675 146 M C 0.341 176.621 176.300 -0.033 0.000 2.436 146 M CA 0.491 55.730 55.300 -0.102 0.000 0.265 146 M CB -0.761 31.778 32.600 -0.102 0.000 1.453 146 M HN 1.610 nan 8.290 nan 0.000 0.718 147 L N -0.055 121.162 121.223 -0.011 0.000 2.399 147 L HA 0.751 5.091 4.340 -0.000 0.000 0.257 147 L C 0.535 177.434 176.870 0.050 0.000 1.236 147 L CA 0.748 55.600 54.840 0.020 0.000 1.144 147 L CB -1.596 40.471 42.059 0.013 0.000 1.379 147 L HN 1.076 nan 8.230 nan 0.000 0.414 148 D N 0.383 120.840 120.400 0.094 0.000 2.349 148 D HA 0.310 4.950 4.640 -0.000 0.000 0.214 148 D C 1.875 178.252 176.300 0.129 0.000 1.063 148 D CA 0.972 55.068 54.000 0.159 0.000 0.847 148 D CB 0.191 41.185 40.800 0.324 0.000 0.933 148 D HN 0.832 nan 8.370 nan 0.000 0.513 149 K N -0.615 119.833 120.400 0.080 0.000 2.155 149 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 149 K C 2.412 179.018 176.600 0.009 0.000 1.052 149 K CA 1.547 57.857 56.287 0.037 0.000 0.948 149 K CB -1.282 31.229 32.500 0.019 0.000 0.728 149 K HN 0.694 nan 8.250 nan 0.000 0.448 150 Q N -0.206 119.606 119.800 0.020 0.000 2.431 150 Q HA 0.593 4.933 4.340 -0.000 0.000 0.210 150 Q C 2.005 178.016 176.000 0.019 0.000 0.958 150 Q CA 1.259 57.067 55.803 0.009 0.000 0.957 150 Q CB -0.641 28.104 28.738 0.011 0.000 1.007 150 Q HN 0.853 nan 8.270 nan 0.000 0.511 151 A N -1.461 121.383 122.820 0.040 0.000 1.997 151 A HA 0.418 4.738 4.320 -0.000 0.000 0.198 151 A C 2.562 180.179 177.584 0.056 0.000 1.449 151 A CA 1.554 53.628 52.037 0.062 0.000 0.908 151 A CB -0.548 18.515 19.000 0.104 0.000 0.984 151 A HN 0.659 nan 8.150 nan 0.000 0.487 152 T N -0.731 113.850 114.554 0.045 0.000 2.849 152 T HA 0.095 4.445 4.350 -0.000 0.000 0.270 152 T C 2.022 176.540 174.700 -0.303 0.000 1.066 152 T CA 2.862 64.861 62.100 -0.168 0.000 1.130 152 T CB -0.601 68.101 68.868 -0.277 0.000 0.864 152 T HN 0.630 nan 8.240 nan 0.000 0.481 153 S N 0.217 115.822 115.700 -0.158 0.000 2.339 153 S HA 0.326 4.796 4.470 -0.000 0.000 0.213 153 S C 2.532 177.080 174.600 -0.088 0.000 1.033 153 S CA 1.603 59.719 58.200 -0.139 0.000 0.950 153 S CB -0.879 62.265 63.200 -0.094 0.000 0.893 153 S HN 0.731 nan 8.310 nan 0.000 0.492 154 Q N -0.370 119.405 119.800 -0.043 0.000 2.049 154 Q HA 0.281 4.621 4.340 -0.000 0.000 0.198 154 Q C 1.619 177.618 176.000 -0.002 0.000 0.971 154 Q CA 1.789 57.581 55.803 -0.018 0.000 0.833 154 Q CB -1.485 27.251 28.738 -0.004 0.000 0.896 154 Q HN 0.938 nan 8.270 nan 0.000 0.434 155 E N -0.205 120.003 120.200 0.012 0.000 2.462 155 E HA 0.616 4.966 4.350 -0.000 0.000 0.255 155 E C -0.031 176.586 176.600 0.029 0.000 1.311 155 E CA 0.241 56.657 56.400 0.027 0.000 1.629 155 E CB -0.583 29.136 29.700 0.033 0.000 1.510 155 E HN 1.245 nan 8.360 nan 0.000 0.438 156 L N 0.251 121.481 121.223 0.012 0.000 2.264 156 L HA 0.943 5.283 4.340 -0.000 0.000 0.287 156 L C 0.805 177.667 176.870 -0.014 0.000 1.039 156 L CA -0.330 54.516 54.840 0.011 0.000 0.829 156 L CB 0.066 42.080 42.059 -0.075 0.000 1.211 156 L HN 0.859 nan 8.230 nan 0.000 0.427 157 M N 2.143 121.663 119.600 -0.132 0.000 2.250 157 M HA 0.898 5.378 4.480 -0.000 0.000 0.344 157 M C 0.425 176.587 176.300 -0.230 0.000 1.150 157 M CA -0.124 54.979 55.300 -0.330 0.000 1.147 157 M CB 0.521 32.561 32.600 -0.933 0.000 1.498 157 M HN 2.497 nan 8.290 nan 0.000 0.461 158 A N 3.270 126.043 122.820 -0.079 0.000 2.402 158 A HA 0.754 5.074 4.320 -0.000 0.000 0.291 158 A C -1.071 176.592 177.584 0.132 0.000 1.051 158 A CA -0.544 51.497 52.037 0.007 0.000 0.716 158 A CB 0.819 19.891 19.000 0.121 0.000 1.223 158 A HN 0.985 nan 8.150 nan 0.000 0.425 159 I N 1.998 122.579 120.570 0.018 0.000 2.392 159 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 159 I C -0.234 175.999 176.117 0.194 0.000 0.985 159 I CA -0.358 61.025 61.300 0.137 0.000 1.221 159 I CB 1.138 39.144 38.000 0.009 0.000 1.366 159 I HN 0.681 nan 8.210 nan 0.000 0.467 160 H N 5.524 124.706 119.070 0.187 0.000 2.421 160 H HA 0.174 4.730 4.556 -0.000 0.000 0.241 160 H C 0.858 176.317 175.328 0.219 0.000 1.428 160 H CA -0.375 55.789 56.048 0.194 0.000 1.136 160 H CB -0.154 29.680 29.762 0.121 0.000 1.612 160 H HN 0.531 nan 8.280 nan 0.000 0.537 161 Y N -1.252 119.120 120.300 0.119 0.000 2.163 161 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 161 Y C 1.794 177.752 175.900 0.097 0.000 1.136 161 Y CA 0.411 58.579 58.100 0.114 0.000 1.147 161 Y CB -0.254 38.274 38.460 0.113 0.000 0.987 161 Y HN 0.268 nan 8.280 nan 0.000 0.509 162 R N 1.289 121.450 120.500 -0.565 0.000 2.542 162 R HA 0.448 4.788 4.340 -0.000 0.000 0.227 162 R C 1.386 177.590 176.300 -0.160 0.000 1.257 162 R CA 0.667 56.512 56.100 -0.425 0.000 1.053 162 R CB -1.381 28.530 30.300 -0.649 0.000 1.463 162 R HN 0.472 nan 8.270 nan 0.000 0.550 163 D N -1.781 118.543 120.400 -0.127 0.000 2.165 163 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 163 D C 1.851 178.158 176.300 0.011 0.000 0.983 163 D CA 1.723 55.702 54.000 -0.035 0.000 0.881 163 D CB -0.478 40.303 40.800 -0.031 0.000 1.028 163 D HN 0.896 nan 8.370 nan 0.000 0.457 164 E N -0.079 120.118 120.200 -0.005 0.000 2.481 164 E HA 0.317 4.667 4.350 -0.000 0.000 0.198 164 E C 0.468 177.067 176.600 -0.002 0.000 1.027 164 E CA 0.061 56.515 56.400 0.090 0.000 0.900 164 E CB -0.008 29.810 29.700 0.196 0.000 0.993 164 E HN 0.731 nan 8.360 nan 0.000 0.482 165 E N 0.131 120.247 120.200 -0.141 0.000 2.207 165 E HA 0.586 4.936 4.350 -0.000 0.000 0.270 165 E C -0.256 176.286 176.600 -0.097 0.000 0.927 165 E CA -0.459 55.827 56.400 -0.191 0.000 0.799 165 E CB 2.020 31.547 29.700 -0.288 0.000 1.172 165 E HN 0.332 nan 8.360 nan 0.000 0.404 166 T N -1.320 113.279 114.554 0.075 0.000 2.841 166 T HA 0.657 5.007 4.350 -0.000 0.000 0.296 166 T C -0.560 174.291 174.700 0.251 0.000 1.166 166 T CA -0.798 61.392 62.100 0.150 0.000 1.007 166 T CB 0.768 69.516 68.868 -0.201 0.000 1.253 166 T HN 0.308 nan 8.240 nan 0.000 0.511 167 I N 1.707 122.320 120.570 0.071 0.000 2.436 167 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 167 I C -0.436 175.562 176.117 -0.198 0.000 1.010 167 I CA -1.329 59.858 61.300 -0.188 0.000 1.098 167 I CB 2.101 39.858 38.000 -0.405 0.000 1.266 167 I HN 0.717 nan 8.210 nan 0.000 0.434 168 V N 6.022 125.834 119.914 -0.169 0.000 2.495 168 V HA 0.820 4.940 4.120 -0.000 0.000 0.298 168 V C -0.648 175.372 176.094 -0.124 0.000 1.031 168 V CA -0.664 61.574 62.300 -0.103 0.000 0.871 168 V CB 1.576 33.414 31.823 0.025 0.000 0.988 168 V HN 0.676 nan 8.190 nan 0.000 0.432 169 L N 2.474 123.594 121.223 -0.172 0.000 2.409 169 L HA 0.985 5.325 4.340 -0.000 0.000 0.262 169 L C -1.362 175.460 176.870 -0.080 0.000 0.992 169 L CA -0.580 54.097 54.840 -0.272 0.000 0.817 169 L CB 2.702 44.408 42.059 -0.589 0.000 1.350 169 L HN 1.010 nan 8.230 nan 0.000 0.411 170 W N 1.017 122.153 121.300 -0.273 0.000 3.615 170 W HA 0.533 5.193 4.660 -0.000 0.000 0.319 170 W C -3.382 173.030 176.519 -0.178 0.000 1.172 170 W CA -1.662 55.557 57.345 -0.210 0.000 1.240 170 W CB 0.636 30.008 29.460 -0.146 0.000 1.313 170 W HN 0.325 nan 8.180 nan 0.000 0.487 171 P HA 0.442 nan 4.420 nan 0.000 0.279 171 P C -0.648 176.673 177.300 0.035 0.000 1.252 171 P CA 0.259 63.306 63.100 -0.089 0.000 0.811 171 P CB 2.453 34.114 31.700 -0.064 0.000 1.035 172 E N -1.047 119.138 120.200 -0.024 0.000 2.445 172 E HA 0.159 4.509 4.350 -0.000 0.000 0.273 172 E C 0.995 177.592 176.600 -0.005 0.000 0.961 172 E CA -0.480 55.939 56.400 0.031 0.000 0.807 172 E CB 0.891 30.581 29.700 -0.016 0.000 1.362 172 E HN 0.569 nan 8.360 nan 0.000 0.453 173 H N 0.144 119.262 119.070 0.079 0.000 2.431 173 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 173 H C 0.919 176.309 175.328 0.103 0.000 1.115 173 H CA 2.331 58.430 56.048 0.086 0.000 1.277 173 H CB 0.081 29.888 29.762 0.074 0.000 1.372 173 H HN 0.469 nan 8.280 nan 0.000 0.516 174 D N -0.148 119.976 120.400 -0.460 0.000 2.498 174 D HA 0.056 4.696 4.640 -0.000 0.000 0.223 174 D C 0.602 176.852 176.300 -0.083 0.000 1.125 174 D CA -0.273 53.623 54.000 -0.174 0.000 0.835 174 D CB 0.322 41.018 40.800 -0.174 0.000 1.086 174 D HN 0.663 nan 8.370 nan 0.000 0.510 175 R N -0.782 119.605 120.500 -0.188 0.000 2.836 175 R HA 0.709 5.048 4.340 -0.000 0.000 0.269 175 R C -1.327 174.850 176.300 -0.205 0.000 1.010 175 R CA -1.048 54.917 56.100 -0.224 0.000 0.930 175 R CB 1.805 31.812 30.300 -0.488 0.000 1.218 175 R HN -0.183 nan 8.270 nan 0.000 0.473 176 V N 0.813 120.585 119.914 -0.237 0.000 2.405 176 V HA 0.147 4.267 4.120 -0.000 0.000 0.253 176 V C -0.034 175.787 176.094 -0.455 0.000 0.963 176 V CA -0.798 61.289 62.300 -0.355 0.000 1.003 176 V CB 0.501 32.120 31.823 -0.340 0.000 1.251 176 V HN 0.972 nan 8.190 nan 0.000 0.520 177 T N 0.096 114.214 114.554 -0.726 0.000 2.800 177 T HA 0.271 4.621 4.350 -0.000 0.000 0.283 177 T C -0.087 174.224 174.700 -0.648 0.000 0.999 177 T CA 0.059 61.704 62.100 -0.758 0.000 1.176 177 T CB 0.823 68.942 68.868 -1.249 0.000 0.973 177 T HN 0.227 nan 8.240 nan 0.000 0.519 178 V N 4.525 124.255 119.914 -0.308 0.000 2.409 178 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 178 V C 0.053 176.049 176.094 -0.164 0.000 1.020 178 V CA -0.885 61.256 62.300 -0.265 0.000 0.848 178 V CB 1.748 33.459 31.823 -0.187 0.000 0.990 178 V HN 0.885 nan 8.190 nan 0.000 0.430 179 V N 5.512 125.321 119.914 -0.176 0.000 2.417 179 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 179 V C -0.619 175.402 176.094 -0.122 0.000 1.024 179 V CA -0.512 61.787 62.300 -0.002 0.000 0.861 179 V CB 1.479 33.398 31.823 0.159 0.000 0.985 179 V HN 0.653 nan 8.190 nan 0.000 0.436 180 F N 2.916 122.979 119.950 0.188 0.000 2.404 180 F HA 0.484 5.011 4.527 -0.000 0.000 0.354 180 F C 0.897 176.817 175.800 0.199 0.000 1.122 180 F CA -0.337 57.786 58.000 0.205 0.000 1.080 180 F CB 1.783 40.951 39.000 0.280 0.000 1.131 180 F HN 0.531 nan 8.300 nan 0.000 0.471 181 S N 1.616 117.488 115.700 0.287 0.000 2.525 181 S HA 0.652 5.122 4.470 -0.000 0.000 0.278 181 S C -0.277 174.242 174.600 -0.135 0.000 1.234 181 S CA -0.555 57.655 58.200 0.017 0.000 1.058 181 S CB 1.673 64.917 63.200 0.074 0.000 0.983 181 S HN 0.664 nan 8.310 nan 0.000 0.495 182 T N 1.558 115.858 114.554 -0.424 0.000 2.971 182 T HA 0.407 4.757 4.350 -0.000 0.000 0.304 182 T C -1.263 172.965 174.700 -0.787 0.000 1.038 182 T CA -0.757 61.042 62.100 -0.501 0.000 1.007 182 T CB 1.099 69.728 68.868 -0.399 0.000 1.055 182 T HN 0.827 nan 8.240 nan 0.000 0.451 183 K N 4.199 124.128 120.400 -0.785 0.000 2.183 183 K HA 0.512 4.832 4.320 -0.000 0.000 0.274 183 K C -1.211 175.151 176.600 -0.396 0.000 1.009 183 K CA -0.642 55.282 56.287 -0.604 0.000 0.888 183 K CB 0.563 32.790 32.500 -0.456 0.000 1.078 183 K HN 0.508 nan 8.250 nan 0.000 0.459 184 F N 4.969 124.952 119.950 0.055 0.000 2.350 184 F HA 0.297 4.824 4.527 -0.000 0.000 0.365 184 F C 1.421 177.287 175.800 0.110 0.000 1.122 184 F CA -0.732 57.349 58.000 0.135 0.000 1.139 184 F CB 1.084 40.172 39.000 0.147 0.000 1.220 184 F HN 0.522 nan 8.300 nan 0.000 0.499 185 R N 1.645 122.256 120.500 0.185 0.000 2.117 185 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 185 R C 0.636 177.028 176.300 0.154 0.000 1.143 185 R CA 1.170 57.342 56.100 0.120 0.000 0.968 185 R CB -0.223 30.103 30.300 0.043 0.000 0.863 185 R HN 0.641 nan 8.270 nan 0.000 0.444 186 E N -0.355 119.964 120.200 0.198 0.000 3.552 186 E HA 0.057 4.407 4.350 -0.000 0.000 0.264 186 E C 0.909 177.602 176.600 0.155 0.000 1.170 186 E CA -0.199 56.298 56.400 0.161 0.000 1.313 186 E CB 0.598 30.395 29.700 0.162 0.000 1.522 186 E HN 0.239 nan 8.360 nan 0.000 0.653 187 E N -1.056 119.213 120.200 0.114 0.000 2.639 187 E HA 0.143 4.493 4.350 -0.000 0.000 0.225 187 E C 0.893 177.512 176.600 0.033 0.000 0.921 187 E CA 0.162 56.606 56.400 0.074 0.000 1.184 187 E CB 0.832 30.567 29.700 0.058 0.000 1.160 187 E HN 0.173 nan 8.360 nan 0.000 0.547 188 T N 0.973 115.567 114.554 0.068 0.000 3.046 188 T HA -0.004 4.346 4.350 -0.000 0.000 0.242 188 T C 0.989 175.781 174.700 0.153 0.000 1.018 188 T CA 0.793 62.925 62.100 0.053 0.000 1.131 188 T CB -0.073 68.876 68.868 0.136 0.000 0.904 188 T HN -0.011 nan 8.240 nan 0.000 0.459 189 D N 1.392 121.931 120.400 0.233 0.000 2.218 189 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 189 D C 2.083 178.385 176.300 0.005 0.000 0.976 189 D CA 0.728 54.895 54.000 0.279 0.000 0.853 189 D CB -0.124 40.904 40.800 0.382 0.000 0.939 189 D HN 0.278 nan 8.370 nan 0.000 0.481 190 R N 0.442 120.866 120.500 -0.127 0.000 2.062 190 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 190 R C 2.011 178.065 176.300 -0.412 0.000 1.136 190 R CA 0.970 56.766 56.100 -0.506 0.000 0.948 190 R CB -0.156 30.053 30.300 -0.153 0.000 0.845 190 R HN 0.043 nan 8.270 nan 0.000 0.430 191 I N 0.674 121.109 120.570 -0.225 0.000 2.163 191 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 191 I C 2.218 178.216 176.117 -0.198 0.000 1.085 191 I CA 1.431 62.590 61.300 -0.235 0.000 1.347 191 I CB -1.157 36.679 38.000 -0.274 0.000 1.044 191 I HN 0.146 nan 8.210 nan 0.000 0.408 192 F N 1.465 121.360 119.950 -0.090 0.000 2.161 192 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 192 F C 2.640 178.471 175.800 0.052 0.000 1.089 192 F CA 1.337 59.341 58.000 0.007 0.000 1.282 192 F CB -1.423 37.636 39.000 0.099 0.000 1.010 192 F HN 0.081 nan 8.300 nan 0.000 0.485 193 G N -0.269 108.542 108.800 0.018 0.000 2.459 193 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.217 193 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.217 193 G C 1.826 176.628 174.900 -0.165 0.000 1.183 193 G CA 0.897 45.898 45.100 -0.166 0.000 0.776 193 G HN 0.255 nan 8.290 nan 0.000 0.552 194 K N -0.159 120.073 120.400 -0.280 0.000 2.089 194 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 194 K C 2.599 179.121 176.600 -0.129 0.000 1.048 194 K CA 1.446 57.581 56.287 -0.254 0.000 0.926 194 K CB -0.360 32.012 32.500 -0.214 0.000 0.714 194 K HN 0.264 nan 8.250 nan 0.000 0.448 195 V N 0.610 120.490 119.914 -0.058 0.000 2.407 195 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 195 V C 1.959 177.993 176.094 -0.099 0.000 1.055 195 V CA 1.669 63.925 62.300 -0.073 0.000 1.049 195 V CB -0.579 31.194 31.823 -0.084 0.000 0.662 195 V HN 0.149 nan 8.190 nan 0.000 0.455 196 F N -0.104 119.835 119.950 -0.018 0.000 2.060 196 F HA -0.069 4.458 4.527 -0.000 0.000 0.295 196 F C 2.203 178.073 175.800 0.117 0.000 1.120 196 F CA 1.564 59.590 58.000 0.042 0.000 1.205 196 F CB -0.635 38.405 39.000 0.066 0.000 0.986 196 F HN -0.017 nan 8.300 nan 0.000 0.470 197 L N -0.416 120.887 121.223 0.134 0.000 2.079 197 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 197 L C 2.477 179.335 176.870 -0.020 0.000 1.081 197 L CA 1.244 56.005 54.840 -0.132 0.000 0.752 197 L CB -0.588 40.856 42.059 -1.024 0.000 0.896 197 L HN 0.189 nan 8.230 nan 0.000 0.433 198 Q N 0.192 119.990 119.800 -0.003 0.000 2.124 198 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 198 Q C 1.987 178.065 176.000 0.130 0.000 0.977 198 Q CA 1.558 57.456 55.803 0.160 0.000 0.850 198 Q CB -0.016 28.799 28.738 0.128 0.000 0.901 198 Q HN 0.261 nan 8.270 nan 0.000 0.429 199 E N -1.187 119.060 120.200 0.078 0.000 2.274 199 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 199 E C 1.157 177.759 176.600 0.003 0.000 0.996 199 E CA 0.572 56.977 56.400 0.008 0.000 0.840 199 E CB -0.194 29.456 29.700 -0.083 0.000 0.772 199 E HN 0.381 nan 8.360 nan 0.000 0.491 200 F N -0.329 119.645 119.950 0.040 0.000 2.113 200 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 200 F C 2.360 178.169 175.800 0.017 0.000 1.103 200 F CA 1.425 59.446 58.000 0.035 0.000 1.248 200 F CB -0.574 38.439 39.000 0.021 0.000 0.999 200 F HN 0.119 nan 8.300 nan 0.000 0.475 201 V N -0.537 119.527 119.914 0.250 0.000 3.078 201 V HA -0.032 4.087 4.120 -0.000 0.000 0.265 201 V C 0.471 176.638 176.094 0.122 0.000 1.122 201 V CA 2.168 64.577 62.300 0.183 0.000 1.141 201 V CB -1.921 30.050 31.823 0.246 0.000 0.735 201 V HN 0.253 nan 8.190 nan 0.000 0.498 202 D N -0.047 120.410 120.400 0.096 0.000 2.453 202 D HA 0.817 5.457 4.640 -0.000 0.000 0.238 202 D C -0.360 175.956 176.300 0.028 0.000 1.088 202 D CA 0.209 54.243 54.000 0.056 0.000 0.854 202 D CB 1.287 42.114 40.800 0.044 0.000 1.076 202 D HN 1.312 nan 8.370 nan 0.000 0.533 203 A N 1.400 124.238 122.820 0.031 0.000 2.569 203 A HA 0.851 5.171 4.320 -0.000 0.000 0.282 203 A C 0.163 177.758 177.584 0.018 0.000 1.165 203 A CA -0.290 51.757 52.037 0.016 0.000 0.747 203 A CB 0.665 19.678 19.000 0.022 0.000 1.215 203 A HN 1.303 nan 8.150 nan 0.000 0.431 204 R N 0.844 121.348 120.500 0.008 0.000 2.740 204 R HA 0.982 5.322 4.340 -0.000 0.000 0.282 204 R C 0.695 176.995 176.300 -0.000 0.000 0.969 204 R CA 0.904 57.008 56.100 0.006 0.000 0.918 204 R CB 0.028 30.332 30.300 0.007 0.000 1.175 204 R HN 2.803 nan 8.270 nan 0.000 0.464 212 A N 1.141 124.037 122.820 0.127 0.000 2.858 212 A HA 0.974 5.294 4.320 -0.000 0.000 0.232 212 A C -2.093 175.582 177.584 0.153 0.000 1.258 212 A CA -0.106 52.059 52.037 0.213 0.000 0.909 212 A CB -0.324 18.744 19.000 0.112 0.000 1.491 212 A HN 0.958 nan 8.150 nan 0.000 0.472 213 P HA 0.502 nan 4.420 nan 0.000 0.266 213 P C -0.392 177.008 177.300 0.167 0.000 1.195 213 P CA 1.247 64.306 63.100 -0.067 0.000 0.768 213 P CB -0.009 31.616 31.700 -0.125 0.000 0.838 214 Q N 1.309 121.252 119.800 0.238 0.000 2.271 214 Q HA 0.632 4.972 4.340 -0.000 0.000 0.258 214 Q C -0.248 175.766 176.000 0.023 0.000 0.936 214 Q CA -0.422 55.479 55.803 0.164 0.000 0.909 214 Q CB 1.050 29.932 28.738 0.239 0.000 1.253 214 Q HN 0.538 nan 8.270 nan 0.000 0.440 215 V N 2.357 122.232 119.914 -0.064 0.000 2.713 215 V HA 0.729 4.849 4.120 -0.000 0.000 0.307 215 V C -0.140 175.905 176.094 -0.080 0.000 1.052 215 V CA -0.891 61.237 62.300 -0.285 0.000 0.967 215 V CB 1.778 33.396 31.823 -0.341 0.000 1.019 215 V HN 0.867 nan 8.190 nan 0.000 0.459 216 L N 5.540 126.716 121.223 -0.078 0.000 2.611 216 L HA 0.518 4.858 4.340 -0.000 0.000 0.263 216 L C -1.501 175.466 176.870 0.161 0.000 0.969 216 L CA -0.180 54.699 54.840 0.064 0.000 0.894 216 L CB 1.465 43.551 42.059 0.045 0.000 1.229 216 L HN 0.800 nan 8.230 nan 0.000 0.416 217 F N 3.644 123.627 119.950 0.056 0.000 2.538 217 F HA 0.828 5.355 4.527 -0.000 0.000 0.325 217 F C -0.499 175.422 175.800 0.201 0.000 1.066 217 F CA -0.563 57.519 58.000 0.137 0.000 0.946 217 F CB 2.312 41.392 39.000 0.135 0.000 1.199 217 F HN 0.417 nan 8.300 nan 0.000 0.473 218 S N 3.146 118.770 115.700 -0.126 0.000 2.488 218 S HA 0.099 4.569 4.470 -0.000 0.000 0.151 218 S C 0.134 174.879 174.600 0.241 0.000 1.401 218 S CA -0.336 57.773 58.200 -0.152 0.000 1.221 218 S CB -0.974 62.206 63.200 -0.034 0.000 1.407 218 S HN 1.012 nan 8.310 nan 0.000 0.406 219 Y N 0.837 121.181 120.300 0.074 0.000 2.139 219 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 219 Y C 2.465 178.588 175.900 0.371 0.000 1.179 219 Y CA 1.456 59.783 58.100 0.379 0.000 1.161 219 Y CB -0.996 37.740 38.460 0.459 0.000 0.970 219 Y HN 0.600 nan 8.280 nan 0.000 0.511 220 R N 1.647 121.878 120.500 -0.447 0.000 2.075 220 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 220 R C 0.901 177.233 176.300 0.054 0.000 1.140 220 R CA 2.006 57.899 56.100 -0.344 0.000 0.928 220 R CB -1.833 28.186 30.300 -0.468 0.000 0.834 220 R HN 0.716 nan 8.270 nan 0.000 0.429 221 D N 1.202 121.628 120.400 0.043 0.000 2.457 221 D HA 0.622 5.262 4.640 -0.000 0.000 0.240 221 D C -2.891 173.309 176.300 -0.168 0.000 1.041 221 D CA -1.732 52.265 54.000 -0.005 0.000 0.861 221 D CB 1.855 42.619 40.800 -0.060 0.000 1.394 221 D HN 0.407 nan 8.370 nan 0.000 0.473 222 P HA 0.430 nan 4.420 nan 0.000 0.276 222 P C -2.508 174.551 177.300 -0.401 0.000 1.244 222 P CA -1.059 61.428 63.100 -1.022 0.000 0.801 222 P CB -0.219 30.740 31.700 -1.235 0.000 1.006 223 P HA 0.020 nan 4.420 nan 0.000 0.269 223 P C 0.928 178.151 177.300 -0.129 0.000 1.217 223 P CA 0.002 63.038 63.100 -0.107 0.000 0.783 223 P CB -0.016 31.684 31.700 0.001 0.000 0.898 224 L N 0.469 121.636 121.223 -0.094 0.000 2.784 224 L HA -0.027 4.313 4.340 -0.000 0.000 0.247 224 L C 0.948 177.730 176.870 -0.146 0.000 1.162 224 L CA 1.498 56.273 54.840 -0.108 0.000 0.881 224 L CB -2.032 39.977 42.059 -0.083 0.000 1.032 224 L HN 0.403 nan 8.230 nan 0.000 0.446 225 E N 0.313 120.412 120.200 -0.169 0.000 2.597 225 E HA 0.611 4.961 4.350 -0.000 0.000 0.235 225 E C 0.423 176.932 176.600 -0.152 0.000 1.155 225 E CA 0.531 56.798 56.400 -0.221 0.000 1.199 225 E CB 0.310 29.785 29.700 -0.375 0.000 1.409 225 E HN 0.655 nan 8.360 nan 0.000 0.453 226 I N -0.023 120.472 120.570 -0.126 0.000 4.575 226 I HA 0.716 4.886 4.170 -0.000 0.000 0.212 226 I C 1.790 177.873 176.117 -0.056 0.000 1.552 226 I CA -0.085 61.163 61.300 -0.086 0.000 1.147 226 I CB -0.915 37.030 38.000 -0.090 0.000 1.680 226 I HN 0.461 nan 8.210 nan 0.000 0.682 227 R N -1.016 119.467 120.500 -0.029 0.000 4.000 227 R HA -0.169 4.171 4.340 -0.000 0.000 0.362 227 R C 0.686 176.993 176.300 0.013 0.000 1.183 227 R CA 2.671 58.764 56.100 -0.013 0.000 1.011 227 R CB -3.222 27.058 30.300 -0.032 0.000 1.501 227 R HN 2.682 nan 8.270 nan 0.000 0.553 228 D N -1.145 119.277 120.400 0.037 0.000 2.587 228 D HA 0.704 5.344 4.640 -0.000 0.000 0.233 228 D C 1.452 177.853 176.300 0.168 0.000 1.213 228 D CA 1.016 55.066 54.000 0.085 0.000 0.827 228 D CB -0.932 39.909 40.800 0.069 0.000 1.006 228 D HN 2.390 nan 8.370 nan 0.000 0.490 229 I N -1.901 118.752 120.570 0.137 0.000 6.992 229 I HA 0.261 4.431 4.170 -0.000 0.000 0.126 229 I C 0.563 176.820 176.117 0.234 0.000 1.809 229 I CA 1.585 62.989 61.300 0.173 0.000 2.121 229 I CB -2.703 35.401 38.000 0.173 0.000 3.531 229 I HN 1.374 nan 8.210 nan 0.000 0.194 239 G N 1.329 110.041 108.800 -0.147 0.000 2.742 239 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 239 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 239 G C -2.395 172.308 174.900 -0.327 0.000 1.436 239 G CA -0.622 44.530 45.100 0.085 0.000 0.928 239 G HN 0.307 nan 8.290 nan 0.000 0.520 240 F N 1.223 121.426 119.950 0.422 0.000 2.500 240 F HA 0.470 4.997 4.527 -0.000 0.000 0.349 240 F C 0.053 176.065 175.800 0.353 0.000 1.127 240 F CA -0.878 57.317 58.000 0.325 0.000 0.998 240 F CB 2.490 41.634 39.000 0.241 0.000 1.237 240 F HN 0.270 nan 8.300 nan 0.000 0.439 241 V N 2.048 122.238 119.914 0.460 0.000 2.398 241 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 241 V C -0.122 176.119 176.094 0.244 0.000 1.026 241 V CA -0.553 61.938 62.300 0.318 0.000 0.868 241 V CB 1.586 33.540 31.823 0.218 0.000 0.982 241 V HN 0.729 nan 8.190 nan 0.000 0.443 242 T N 5.524 120.135 114.554 0.095 0.000 2.809 242 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 242 T C -0.547 174.092 174.700 -0.102 0.000 1.015 242 T CA -0.102 62.037 62.100 0.064 0.000 0.954 242 T CB 0.341 69.259 68.868 0.084 0.000 0.950 242 T HN 0.299 nan 8.240 nan 0.000 0.450 243 F N 2.467 122.390 119.950 -0.046 0.000 2.384 243 F HA 0.434 4.961 4.527 -0.000 0.000 0.338 243 F C 0.764 176.498 175.800 -0.110 0.000 1.103 243 F CA -0.850 57.110 58.000 -0.066 0.000 1.157 243 F CB 1.205 40.171 39.000 -0.057 0.000 1.167 243 F HN 0.324 nan 8.300 nan 0.000 0.529 244 V N 3.326 123.276 119.914 0.060 0.000 2.239 244 V HA 0.401 4.521 4.120 -0.000 0.000 0.267 244 V C -0.389 175.669 176.094 -0.059 0.000 1.056 244 V CA -0.839 61.389 62.300 -0.120 0.000 0.830 244 V CB 0.182 31.858 31.823 -0.246 0.000 1.090 244 V HN 0.595 nan 8.190 nan 0.000 0.459 245 L N 4.867 126.108 121.223 0.031 0.000 2.565 245 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 245 L C 0.183 177.260 176.870 0.345 0.000 1.137 245 L CA 0.412 55.414 54.840 0.270 0.000 0.915 245 L CB -0.335 41.904 42.059 0.299 0.000 1.232 245 L HN 0.489 nan 8.230 nan 0.000 0.473 246 F N 1.603 121.875 119.950 0.537 0.000 2.403 246 F HA 0.023 4.550 4.527 -0.000 0.000 0.320 246 F C 1.756 177.614 175.800 0.096 0.000 1.176 246 F CA 0.049 58.219 58.000 0.283 0.000 1.206 246 F CB 0.489 39.574 39.000 0.142 0.000 1.235 246 F HN 0.514 nan 8.300 nan 0.000 0.565 247 E N 1.024 121.283 120.200 0.098 0.000 2.136 247 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 247 E C 2.155 178.288 176.600 -0.777 0.000 1.019 247 E CA 2.031 58.159 56.400 -0.454 0.000 0.819 247 E CB 0.021 29.608 29.700 -0.189 0.000 0.739 247 E HN 0.589 nan 8.360 nan 0.000 0.458 248 R N -0.518 119.677 120.500 -0.509 0.000 2.148 248 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 248 R C 1.533 177.542 176.300 -0.485 0.000 1.103 248 R CA 1.444 57.235 56.100 -0.515 0.000 0.983 248 R CB -0.576 29.433 30.300 -0.486 0.000 0.874 248 R HN 0.346 nan 8.270 nan 0.000 0.451 249 H N 0.579 119.569 119.070 -0.133 0.000 2.547 249 H HA 0.026 4.582 4.556 -0.000 0.000 0.266 249 H C 0.262 175.588 175.328 -0.004 0.000 0.988 249 H CA 0.576 56.625 56.048 0.002 0.000 1.147 249 H CB 0.075 29.936 29.762 0.164 0.000 1.365 249 H HN 0.479 nan 8.280 nan 0.000 0.589 250 F N -0.231 119.622 119.950 -0.163 0.000 2.671 250 F HA 0.285 4.812 4.527 -0.000 0.000 0.384 250 F C 0.303 175.922 175.800 -0.302 0.000 1.351 250 F CA -1.165 56.584 58.000 -0.418 0.000 1.151 250 F CB -0.667 37.712 39.000 -1.036 0.000 1.147 250 F HN -0.253 nan 8.300 nan 0.000 0.513 251 T N -0.847 113.506 114.554 -0.335 0.000 2.855 251 T HA 0.109 4.459 4.350 -0.000 0.000 0.322 251 T C -1.331 173.302 174.700 -0.112 0.000 1.088 251 T CA -0.929 61.032 62.100 -0.231 0.000 1.104 251 T CB 0.719 69.470 68.868 -0.194 0.000 0.996 251 T HN 0.062 nan 8.240 nan 0.000 0.549 252 P HA -0.151 nan 4.420 nan 0.000 0.218 252 P C 1.405 178.691 177.300 -0.024 0.000 1.146 252 P CA 1.130 64.219 63.100 -0.020 0.000 0.813 252 P CB 0.043 31.738 31.700 -0.010 0.000 0.778 253 Q N -0.250 119.524 119.800 -0.044 0.000 2.364 253 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 253 Q C 1.227 177.204 176.000 -0.038 0.000 0.970 253 Q CA 1.202 56.981 55.803 -0.039 0.000 0.888 253 Q CB -0.361 28.349 28.738 -0.048 0.000 0.951 253 Q HN 0.534 nan 8.270 nan 0.000 0.469 254 N N -1.459 117.213 118.700 -0.046 0.000 1.938 254 N HA -0.052 4.688 4.740 -0.000 0.000 0.225 254 N C 1.100 176.581 175.510 -0.049 0.000 1.400 254 N CA 0.178 53.201 53.050 -0.044 0.000 0.772 254 N CB -0.278 38.180 38.487 -0.047 0.000 1.124 254 N HN 0.141 nan 8.380 nan 0.000 0.513 255 R N 0.507 120.968 120.500 -0.065 0.000 2.139 255 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 255 R C 1.491 177.751 176.300 -0.066 0.000 1.145 255 R CA 1.675 57.699 56.100 -0.127 0.000 0.976 255 R CB -0.367 29.832 30.300 -0.167 0.000 0.866 255 R HN 0.124 nan 8.270 nan 0.000 0.449 256 E N 1.038 121.244 120.200 0.009 0.000 2.106 256 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 256 E C 1.241 177.838 176.600 -0.004 0.000 0.984 256 E CA 1.601 58.026 56.400 0.040 0.000 0.806 256 E CB -0.165 29.577 29.700 0.070 0.000 0.750 256 E HN 0.329 nan 8.360 nan 0.000 0.458 257 D N -0.873 119.515 120.400 -0.019 0.000 2.144 257 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 257 D C 1.898 178.182 176.300 -0.026 0.000 0.978 257 D CA 0.885 54.866 54.000 -0.031 0.000 0.833 257 D CB -0.527 40.242 40.800 -0.052 0.000 0.961 257 D HN 0.278 nan 8.370 nan 0.000 0.470 258 C N 0.304 119.585 119.300 -0.031 0.000 2.413 258 C HA -0.140 4.320 4.460 -0.000 0.000 0.276 258 C C 2.640 177.601 174.990 -0.048 0.000 1.248 258 C CA 0.493 59.508 59.018 -0.006 0.000 1.742 258 C CB -1.194 26.545 27.740 -0.001 0.000 2.017 258 C HN 0.263 nan 8.230 nan 0.000 0.481 259 I N 1.650 122.154 120.570 -0.111 0.000 2.133 259 I HA -0.121 4.049 4.170 -0.000 0.000 0.238 259 I C 2.297 178.270 176.117 -0.239 0.000 1.074 259 I CA 1.875 62.985 61.300 -0.317 0.000 1.342 259 I CB -0.784 37.035 38.000 -0.302 0.000 1.053 259 I HN 0.356 nan 8.210 nan 0.000 0.404 260 S N -0.629 115.011 115.700 -0.101 0.000 2.889 260 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 260 S C 0.985 175.598 174.600 0.022 0.000 0.978 260 S CA 0.841 59.017 58.200 -0.040 0.000 1.010 260 S CB -0.683 62.514 63.200 -0.006 0.000 0.799 260 S HN 0.574 nan 8.310 nan 0.000 0.534 261 H N -0.297 118.689 119.070 -0.141 0.000 1.855 261 H HA 0.374 4.930 4.556 -0.000 0.000 0.178 261 H C 1.336 176.572 175.328 -0.154 0.000 0.923 261 H CA 0.109 56.087 56.048 -0.117 0.000 0.993 261 H CB -0.569 29.138 29.762 -0.091 0.000 1.078 261 H HN 0.216 nan 8.280 nan 0.000 0.349 262 I N 1.948 122.395 120.570 -0.205 0.000 2.335 262 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 262 I C 2.044 178.092 176.117 -0.115 0.000 1.129 262 I CA 1.963 63.094 61.300 -0.282 0.000 1.402 262 I CB -0.380 37.458 38.000 -0.269 0.000 1.069 262 I HN 0.622 nan 8.210 nan 0.000 0.424 263 Q N -0.928 118.750 119.800 -0.203 0.000 2.472 263 Q HA -0.022 4.318 4.340 -0.000 0.000 0.208 263 Q C 1.514 177.490 176.000 -0.041 0.000 0.958 263 Q CA 0.873 56.631 55.803 -0.075 0.000 0.932 263 Q CB -0.244 28.385 28.738 -0.182 0.000 1.007 263 Q HN 0.379 nan 8.270 nan 0.000 0.508 264 V N 0.547 120.384 119.914 -0.128 0.000 3.376 264 V HA 0.039 4.159 4.120 -0.000 0.000 0.313 264 V C 0.884 176.840 176.094 -0.230 0.000 1.393 264 V CA -0.214 61.991 62.300 -0.158 0.000 1.125 264 V CB -0.446 31.275 31.823 -0.170 0.000 1.037 264 V HN 0.459 nan 8.190 nan 0.000 0.440 265 F N 1.417 121.080 119.950 -0.478 0.000 2.046 265 F HA -0.161 4.366 4.527 -0.000 0.000 0.297 265 F C 2.456 177.965 175.800 -0.486 0.000 1.123 265 F CA 2.377 59.996 58.000 -0.635 0.000 1.199 265 F CB -0.347 37.939 39.000 -1.190 0.000 0.972 265 F HN 0.153 nan 8.300 nan 0.000 0.474 266 R N 0.911 121.048 120.500 -0.605 0.000 2.096 266 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 266 R C 1.899 177.984 176.300 -0.357 0.000 1.139 266 R CA 2.377 58.195 56.100 -0.469 0.000 0.952 266 R CB -1.294 28.988 30.300 -0.031 0.000 0.854 266 R HN 0.391 nan 8.270 nan 0.000 0.436 267 N N -0.711 117.827 118.700 -0.271 0.000 2.142 267 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 267 N C 1.583 176.937 175.510 -0.260 0.000 1.023 267 N CA 2.294 55.177 53.050 -0.278 0.000 0.852 267 N CB -0.228 37.994 38.487 -0.440 0.000 0.998 267 N HN 0.259 nan 8.380 nan 0.000 0.424 268 T N 0.776 115.157 114.554 -0.289 0.000 2.759 268 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 268 T C 1.750 176.363 174.700 -0.146 0.000 1.042 268 T CA 0.692 62.703 62.100 -0.149 0.000 1.140 268 T CB -0.278 68.530 68.868 -0.100 0.000 0.864 268 T HN 0.102 nan 8.240 nan 0.000 0.455 269 L N 0.695 121.652 121.223 -0.443 0.000 1.988 269 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 269 L C 2.403 179.004 176.870 -0.449 0.000 1.071 269 L CA 1.861 56.366 54.840 -0.558 0.000 0.744 269 L CB -0.838 40.684 42.059 -0.896 0.000 0.893 269 L HN 0.258 nan 8.230 nan 0.000 0.433 270 H N -1.353 117.533 119.070 -0.307 0.000 2.421 270 H HA -0.187 4.369 4.556 -0.000 0.000 0.298 270 H C 2.060 177.309 175.328 -0.132 0.000 1.087 270 H CA 1.902 57.838 56.048 -0.186 0.000 1.330 270 H CB -0.254 29.409 29.762 -0.165 0.000 1.388 270 H HN 0.473 nan 8.280 nan 0.000 0.526 271 F N 1.325 121.175 119.950 -0.167 0.000 2.102 271 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 271 F C 2.515 178.171 175.800 -0.241 0.000 1.105 271 F CA 1.488 59.363 58.000 -0.209 0.000 1.239 271 F CB -0.484 38.335 39.000 -0.302 0.000 0.991 271 F HN 0.130 nan 8.300 nan 0.000 0.474 272 H N 0.382 119.144 119.070 -0.512 0.000 2.457 272 H HA -0.024 4.531 4.556 -0.000 0.000 0.294 272 H C 2.448 177.462 175.328 -0.523 0.000 1.064 272 H CA 1.762 57.443 56.048 -0.612 0.000 1.330 272 H CB -0.298 29.183 29.762 -0.468 0.000 1.395 272 H HN 0.369 nan 8.280 nan 0.000 0.541 273 I N 0.602 120.923 120.570 -0.415 0.000 2.202 273 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 273 I C 2.400 178.401 176.117 -0.193 0.000 1.091 273 I CA 1.207 62.358 61.300 -0.248 0.000 1.368 273 I CB -0.107 37.817 38.000 -0.127 0.000 1.058 273 I HN 0.097 nan 8.210 nan 0.000 0.410 274 K N 0.826 121.120 120.400 -0.176 0.000 2.097 274 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 274 K C 2.271 178.751 176.600 -0.199 0.000 1.049 274 K CA 1.421 57.629 56.287 -0.132 0.000 0.933 274 K CB -0.227 32.233 32.500 -0.067 0.000 0.717 274 K HN 0.306 nan 8.250 nan 0.000 0.442 275 A N 0.956 123.549 122.820 -0.378 0.000 1.877 275 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 275 A C 2.204 179.709 177.584 -0.132 0.000 1.186 275 A CA 1.928 53.775 52.037 -0.317 0.000 0.620 275 A CB -0.543 18.143 19.000 -0.523 0.000 0.822 275 A HN 0.180 nan 8.150 nan 0.000 0.443 276 S N -0.577 115.040 115.700 -0.138 0.000 2.368 276 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 276 S C 1.940 176.411 174.600 -0.215 0.000 1.029 276 S CA 1.505 59.625 58.200 -0.132 0.000 0.988 276 S CB -0.248 62.829 63.200 -0.205 0.000 0.838 276 S HN 0.636 nan 8.310 nan 0.000 0.462 277 K N 1.007 121.248 120.400 -0.266 0.000 2.281 277 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 277 K C 1.827 178.437 176.600 0.017 0.000 1.046 277 K CA 1.132 57.342 56.287 -0.128 0.000 0.938 277 K CB -0.158 32.318 32.500 -0.039 0.000 0.737 277 K HN 0.361 nan 8.250 nan 0.000 0.458 278 A N -0.588 122.244 122.820 0.020 0.000 2.014 278 A HA -0.044 4.276 4.320 -0.000 0.000 0.210 278 A C 1.725 179.389 177.584 0.133 0.000 1.188 278 A CA 0.158 52.243 52.037 0.081 0.000 0.731 278 A CB -0.432 18.582 19.000 0.024 0.000 0.858 278 A HN 0.463 nan 8.150 nan 0.000 0.464 279 Y N 0.426 120.719 120.300 -0.013 0.000 2.421 279 Y HA -0.118 4.431 4.550 -0.000 0.000 0.292 279 Y C 2.019 177.936 175.900 0.028 0.000 1.136 279 Y CA 1.262 59.363 58.100 0.001 0.000 1.255 279 Y CB -0.185 38.261 38.460 -0.024 0.000 0.991 279 Y HN 0.192 nan 8.280 nan 0.000 0.552 280 M N -0.862 118.690 119.600 -0.079 0.000 2.132 280 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 280 M C 2.188 178.448 176.300 -0.066 0.000 1.065 280 M CA 1.612 56.844 55.300 -0.114 0.000 1.122 280 M CB -1.584 31.030 32.600 0.023 0.000 1.365 280 M HN 0.386 nan 8.290 nan 0.000 0.411 281 H N 0.742 119.778 119.070 -0.056 0.000 2.290 281 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 281 H C 2.088 177.384 175.328 -0.053 0.000 1.087 281 H CA 2.179 58.208 56.048 -0.032 0.000 1.291 281 H CB -0.208 29.553 29.762 -0.001 0.000 1.369 281 H HN 0.473 nan 8.280 nan 0.000 0.492 282 Q N 0.357 120.235 119.800 0.131 0.000 2.014 282 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 282 Q C 1.775 177.744 176.000 -0.052 0.000 0.993 282 Q CA 1.185 57.018 55.803 0.051 0.000 0.850 282 Q CB -0.008 28.775 28.738 0.074 0.000 0.916 282 Q HN 0.159 nan 8.270 nan 0.000 0.417 283 R N -0.217 120.162 120.500 -0.201 0.000 2.386 283 R HA 0.018 4.358 4.340 -0.000 0.000 0.216 283 R C 1.044 177.250 176.300 -0.156 0.000 1.119 283 R CA 0.487 56.442 56.100 -0.241 0.000 1.158 283 R CB -0.181 29.844 30.300 -0.457 0.000 1.057 283 R HN 0.491 nan 8.270 nan 0.000 0.489 284 M N -2.138 117.396 119.600 -0.110 0.000 2.049 284 M HA 0.052 4.532 4.480 -0.000 0.000 0.223 284 M C 1.845 178.094 176.300 -0.086 0.000 1.356 284 M CA 0.202 55.443 55.300 -0.099 0.000 1.017 284 M CB 0.356 32.883 32.600 -0.121 0.000 1.639 284 M HN -0.082 nan 8.290 nan 0.000 0.583 285 R N 0.864 121.338 120.500 -0.043 0.000 2.115 285 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 285 R C 2.110 178.380 176.300 -0.049 0.000 1.111 285 R CA 1.384 57.478 56.100 -0.010 0.000 0.976 285 R CB -0.063 30.289 30.300 0.088 0.000 0.870 285 R HN 0.086 nan 8.270 nan 0.000 0.445 286 K N 0.453 120.814 120.400 -0.065 0.000 2.209 286 K HA -0.174 4.146 4.320 -0.000 0.000 0.204 286 K C 1.807 178.294 176.600 -0.188 0.000 1.048 286 K CA 1.326 57.555 56.287 -0.096 0.000 0.940 286 K CB 0.049 32.502 32.500 -0.079 0.000 0.729 286 K HN 0.054 nan 8.250 nan 0.000 0.451 287 R N 0.273 120.627 120.500 -0.243 0.000 2.100 287 R HA -0.033 4.307 4.340 -0.000 0.000 0.220 287 R C 2.211 178.049 176.300 -0.770 0.000 1.091 287 R CA 1.140 56.947 56.100 -0.490 0.000 0.986 287 R CB -0.283 29.809 30.300 -0.347 0.000 0.888 287 R HN 0.157 nan 8.270 nan 0.000 0.444 288 V N -1.592 118.132 119.914 -0.317 0.000 2.358 288 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 288 V C 2.198 178.224 176.094 -0.113 0.000 1.047 288 V CA 1.624 63.865 62.300 -0.099 0.000 1.035 288 V CB -1.341 30.507 31.823 0.042 0.000 0.658 288 V HN 0.253 nan 8.190 nan 0.000 0.452 289 A N 0.439 123.183 122.820 -0.127 0.000 1.917 289 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 289 A C 2.067 179.585 177.584 -0.110 0.000 1.182 289 A CA 2.227 54.213 52.037 -0.084 0.000 0.633 289 A CB -0.883 18.075 19.000 -0.070 0.000 0.819 289 A HN 0.577 nan 8.150 nan 0.000 0.448 290 D N -0.702 119.558 120.400 -0.232 0.000 2.087 290 D HA -0.160 4.480 4.640 -0.000 0.000 0.192 290 D C 1.759 178.004 176.300 -0.092 0.000 0.993 290 D CA 1.533 55.398 54.000 -0.224 0.000 0.828 290 D CB -0.392 40.178 40.800 -0.383 0.000 0.968 290 D HN 0.408 nan 8.370 nan 0.000 0.448 291 F N 1.141 121.089 119.950 -0.004 0.000 2.095 291 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 291 F C 2.697 178.496 175.800 -0.002 0.000 1.104 291 F CA 0.790 58.788 58.000 -0.004 0.000 1.232 291 F CB -1.218 37.778 39.000 -0.006 0.000 0.987 291 F HN -0.000 nan 8.300 nan 0.000 0.475 292 Q N 0.090 119.990 119.800 0.167 0.000 2.364 292 Q HA -0.124 4.216 4.340 -0.000 0.000 0.207 292 Q C 2.385 178.419 176.000 0.058 0.000 0.970 292 Q CA 1.807 57.667 55.803 0.094 0.000 0.888 292 Q CB -0.224 28.553 28.738 0.065 0.000 0.951 292 Q HN 0.551 nan 8.270 nan 0.000 0.469 293 K N -0.238 120.189 120.400 0.044 0.000 2.137 293 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 293 K C 1.831 178.455 176.600 0.041 0.000 1.052 293 K CA 0.984 57.288 56.287 0.028 0.000 0.961 293 K CB -0.555 31.949 32.500 0.007 0.000 0.741 293 K HN 0.067 nan 8.250 nan 0.000 0.452 294 V N 1.265 121.218 119.914 0.065 0.000 2.548 294 V HA -0.120 4.000 4.120 -0.000 0.000 0.249 294 V C 2.455 178.584 176.094 0.059 0.000 1.055 294 V CA 1.318 63.660 62.300 0.069 0.000 1.065 294 V CB -0.336 31.550 31.823 0.105 0.000 0.681 294 V HN 0.457 nan 8.190 nan 0.000 0.462 295 L N -0.146 121.117 121.223 0.066 0.000 2.072 295 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 295 L C 2.127 179.017 176.870 0.033 0.000 1.079 295 L CA 1.405 56.273 54.840 0.046 0.000 0.752 295 L CB -0.475 41.614 42.059 0.050 0.000 0.906 295 L HN 0.319 nan 8.230 nan 0.000 0.436 296 N N -0.272 118.448 118.700 0.034 0.000 2.494 296 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 296 N C 1.901 177.423 175.510 0.020 0.000 1.076 296 N CA 0.892 53.956 53.050 0.024 0.000 0.908 296 N CB -0.089 38.412 38.487 0.022 0.000 0.967 296 N HN 0.222 nan 8.380 nan 0.000 0.449 297 R N 0.211 120.724 120.500 0.022 0.000 2.223 297 R HA 0.417 4.757 4.340 -0.000 0.000 0.198 297 R C 1.947 178.257 176.300 0.017 0.000 0.984 297 R CA 0.970 57.081 56.100 0.018 0.000 1.018 297 R CB -1.025 29.287 30.300 0.020 0.000 0.945 297 R HN 0.251 nan 8.270 nan 0.000 0.479 298 A N 0.781 123.612 122.820 0.019 0.000 2.168 298 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 298 A C 1.701 179.292 177.584 0.011 0.000 1.152 298 A CA 1.101 53.147 52.037 0.015 0.000 0.716 298 A CB -0.650 18.360 19.000 0.016 0.000 0.794 298 A HN 0.720 nan 8.150 nan 0.000 0.465 299 K N 1.390 121.797 120.400 0.012 0.000 2.350 299 K HA 0.496 4.816 4.320 -0.000 0.000 0.279 299 K C -2.275 174.330 176.600 0.008 0.000 1.027 299 K CA -1.417 54.875 56.287 0.009 0.000 0.969 299 K CB -0.810 31.696 32.500 0.010 0.000 0.954 299 K HN 0.351 nan 8.250 nan 0.000 0.474 300 P HA 0.401 nan 4.420 nan 0.000 0.273 300 P C -0.792 176.511 177.300 0.006 0.000 1.250 300 P CA -0.385 62.719 63.100 0.006 0.000 0.793 300 P CB 0.595 32.298 31.700 0.005 0.000 1.011 301 D N -2.222 118.181 120.400 0.005 0.000 2.758 301 D HA 0.471 5.111 4.640 -0.000 0.000 0.262 301 D C 1.090 177.392 176.300 0.004 0.000 1.113 301 D CA -0.573 53.430 54.000 0.005 0.000 1.114 301 D CB 0.226 41.029 40.800 0.005 0.000 1.363 301 D HN 0.115 nan 8.370 nan 0.000 0.617 302 V N -0.878 119.039 119.914 0.004 0.000 2.500 302 V HA 0.359 4.479 4.120 -0.000 0.000 0.243 302 V C 0.991 177.087 176.094 0.003 0.000 1.039 302 V CA 2.360 64.662 62.300 0.003 0.000 1.053 302 V CB -1.435 30.390 31.823 0.003 0.000 0.695 302 V HN 0.847 nan 8.190 nan 0.000 0.463 303 E N 0.000 120.202 120.200 0.003 0.000 2.725 303 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 303 E CA 0.000 56.402 56.400 0.003 0.000 0.976 303 E CB 0.000 29.702 29.700 0.003 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440