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 2p4k_1_C DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAANVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.444 176.600 -0.260 0.000 0.988 1 K CA 0.000 56.163 56.287 -0.206 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.069 0.000 1.064 2 H N 0.391 119.455 119.070 -0.010 0.000 2.505 2 H HA 0.324 4.881 4.556 0.001 0.000 0.355 2 H C -0.426 174.861 175.328 -0.069 0.000 1.179 2 H CA -0.184 55.851 56.048 -0.022 0.000 1.343 2 H CB 2.056 31.758 29.762 -0.100 0.000 1.501 2 H HN 0.373 nan 8.280 nan 0.000 0.569 3 S N 1.095 116.841 115.700 0.075 0.000 2.549 3 S HA 0.262 4.733 4.470 0.001 0.000 0.280 3 S C -1.005 173.600 174.600 0.008 0.000 1.109 3 S CA -0.831 57.377 58.200 0.012 0.000 0.905 3 S CB 1.266 64.482 63.200 0.027 0.000 1.081 3 S HN 0.415 nan 8.310 nan 0.000 0.477 4 L N 6.262 127.439 121.223 -0.077 0.000 2.418 4 L HA 0.493 4.833 4.340 0.001 0.000 0.274 4 L C -2.014 174.862 176.870 0.010 0.000 1.135 4 L CA -0.921 53.833 54.840 -0.143 0.000 0.870 4 L CB 0.281 42.180 42.059 -0.266 0.000 1.154 4 L HN 0.459 nan 8.230 nan 0.000 0.462 5 P HA 0.167 nan 4.420 nan 0.000 0.278 5 P C -1.161 176.252 177.300 0.190 0.000 1.238 5 P CA -0.472 62.736 63.100 0.181 0.000 0.794 5 P CB 0.710 32.582 31.700 0.287 0.000 0.955 6 D N 1.557 121.992 120.400 0.059 0.000 2.414 6 D HA 0.117 4.757 4.640 0.001 0.000 0.242 6 D C 0.786 176.927 176.300 -0.264 0.000 1.129 6 D CA 0.082 54.033 54.000 -0.082 0.000 0.885 6 D CB 0.634 41.368 40.800 -0.110 0.000 1.198 6 D HN 0.263 nan 8.370 nan 0.000 0.437 7 L N 2.789 123.633 121.223 -0.632 0.000 2.482 7 L HA 0.063 4.403 4.340 0.001 0.000 0.273 7 L C -1.131 175.340 176.870 -0.664 0.000 1.228 7 L CA -1.231 53.124 54.840 -0.808 0.000 0.827 7 L CB -0.044 41.339 42.059 -1.128 0.000 1.099 7 L HN 0.240 nan 8.230 nan 0.000 0.494 8 P HA 0.031 nan 4.420 nan 0.000 0.249 8 P C -1.355 175.732 177.300 -0.354 0.000 1.241 8 P CA 0.651 63.485 63.100 -0.444 0.000 0.781 8 P CB 0.028 31.600 31.700 -0.213 0.000 1.088 9 Y N -4.465 115.751 120.300 -0.139 0.000 2.689 9 Y HA 0.498 5.048 4.550 0.001 0.000 0.333 9 Y C -0.531 175.246 175.900 -0.205 0.000 1.208 9 Y CA -1.850 56.174 58.100 -0.126 0.000 1.055 9 Y CB 0.126 38.543 38.460 -0.072 0.000 1.304 9 Y HN -0.376 nan 8.280 nan 0.000 0.455 10 D N 0.232 120.662 120.400 0.050 0.000 2.360 10 D HA 0.020 4.660 4.640 0.001 0.000 0.242 10 D C 0.515 176.833 176.300 0.029 0.000 1.184 10 D CA 0.060 54.008 54.000 -0.087 0.000 0.930 10 D CB 0.533 41.308 40.800 -0.041 0.000 1.161 10 D HN 0.639 nan 8.370 nan 0.000 0.447 11 Y N 0.424 120.734 120.300 0.017 0.000 2.315 11 Y HA -0.018 4.533 4.550 0.001 0.000 0.288 11 Y C 2.356 178.283 175.900 0.046 0.000 1.154 11 Y CA 1.180 59.294 58.100 0.023 0.000 1.229 11 Y CB -0.378 38.084 38.460 0.003 0.000 0.980 11 Y HN 0.481 nan 8.280 nan 0.000 0.540 12 G N -1.493 107.414 108.800 0.178 0.000 3.371 12 G HA2 0.279 4.239 3.960 0.001 0.000 0.248 12 G HA3 0.279 4.239 3.960 0.001 0.000 0.248 12 G C 1.510 176.447 174.900 0.062 0.000 1.161 12 G CA 0.434 45.598 45.100 0.107 0.000 0.796 12 G HN 0.368 nan 8.290 nan 0.000 0.539 13 A N 0.165 123.020 122.820 0.057 0.000 2.119 13 A HA 0.299 4.619 4.320 0.001 0.000 0.216 13 A C 1.823 179.370 177.584 -0.060 0.000 1.152 13 A CA 0.424 52.458 52.037 -0.005 0.000 0.708 13 A CB -0.066 18.939 19.000 0.008 0.000 0.805 13 A HN 0.366 nan 8.150 nan 0.000 0.460 14 L N 0.084 121.278 121.223 -0.049 0.000 2.700 14 L HA 0.152 4.493 4.340 0.001 0.000 0.234 14 L C -0.096 176.803 176.870 0.049 0.000 1.156 14 L CA -0.320 54.508 54.840 -0.019 0.000 0.946 14 L CB -0.123 41.912 42.059 -0.041 0.000 1.216 14 L HN 0.258 nan 8.230 nan 0.000 0.493 15 E N 2.367 122.571 120.200 0.007 0.000 2.392 15 E HA 0.040 4.390 4.350 0.001 0.000 0.264 15 E C -1.447 175.058 176.600 -0.159 0.000 1.024 15 E CA -0.970 55.401 56.400 -0.047 0.000 0.903 15 E CB 0.921 30.605 29.700 -0.026 0.000 0.963 15 E HN 0.051 nan 8.360 nan 0.000 0.432 16 P HA 0.040 nan 4.420 nan 0.000 0.262 16 P C 0.558 177.722 177.300 -0.226 0.000 1.304 16 P CA 0.431 63.380 63.100 -0.252 0.000 0.859 16 P CB 0.301 31.859 31.700 -0.237 0.000 1.310 17 H N 0.584 119.720 119.070 0.111 0.000 2.389 17 H HA 0.147 4.703 4.556 0.001 0.000 0.299 17 H C 0.969 176.466 175.328 0.281 0.000 1.081 17 H CA 0.894 57.053 56.048 0.185 0.000 1.345 17 H CB 0.234 30.063 29.762 0.111 0.000 1.393 17 H HN 0.233 nan 8.280 nan 0.000 0.520 18 I N 2.716 123.462 120.570 0.294 0.000 2.468 18 I HA 0.057 4.227 4.170 0.001 0.000 0.285 18 I C -0.265 175.954 176.117 0.169 0.000 1.039 18 I CA -1.075 60.404 61.300 0.297 0.000 1.074 18 I CB 1.824 40.028 38.000 0.339 0.000 1.228 18 I HN 0.076 nan 8.210 nan 0.000 0.436 19 N N 5.183 123.954 118.700 0.119 0.000 2.399 19 N HA 0.247 4.987 4.740 0.001 0.000 0.250 19 N C 0.900 176.458 175.510 0.081 0.000 1.272 19 N CA -0.022 53.063 53.050 0.059 0.000 0.928 19 N CB 0.978 39.466 38.487 0.002 0.000 1.158 19 N HN 0.647 nan 8.380 nan 0.000 0.463 20 A N 0.095 122.951 122.820 0.061 0.000 1.933 20 A HA -0.223 4.098 4.320 0.001 0.000 0.218 20 A C 2.068 179.667 177.584 0.024 0.000 1.175 20 A CA 1.669 53.751 52.037 0.075 0.000 0.628 20 A CB -1.038 18.007 19.000 0.075 0.000 0.814 20 A HN 0.876 nan 8.150 nan 0.000 0.444 21 Q N -0.354 119.451 119.800 0.009 0.000 2.084 21 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 21 Q C 1.956 177.951 176.000 -0.008 0.000 0.978 21 Q CA 1.616 57.408 55.803 -0.020 0.000 0.844 21 Q CB -0.248 28.486 28.738 -0.006 0.000 0.898 21 Q HN 0.731 nan 8.270 nan 0.000 0.426 22 I N 0.257 120.855 120.570 0.047 0.000 2.127 22 I HA -0.322 3.849 4.170 0.001 0.000 0.241 22 I C 2.336 178.545 176.117 0.153 0.000 1.075 22 I CA 0.922 62.282 61.300 0.101 0.000 1.334 22 I CB -0.296 37.788 38.000 0.140 0.000 1.040 22 I HN 0.350 nan 8.210 nan 0.000 0.405 23 M N -0.011 119.674 119.600 0.142 0.000 2.108 23 M HA -0.262 4.219 4.480 0.001 0.000 0.261 23 M C 2.325 178.529 176.300 -0.161 0.000 1.066 23 M CA 1.776 57.166 55.300 0.149 0.000 1.107 23 M CB -1.361 31.375 32.600 0.227 0.000 1.356 23 M HN 0.344 nan 8.290 nan 0.000 0.406 24 Q N 0.482 119.964 119.800 -0.529 0.000 2.050 24 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 24 Q C 2.113 177.881 176.000 -0.386 0.000 0.980 24 Q CA 1.386 56.545 55.803 -1.073 0.000 0.840 24 Q CB -0.059 28.202 28.738 -0.796 0.000 0.898 24 Q HN 0.491 nan 8.270 nan 0.000 0.424 25 L N -0.594 120.554 121.223 -0.125 0.000 2.046 25 L HA -0.200 4.141 4.340 0.001 0.000 0.208 25 L C 2.585 179.578 176.870 0.206 0.000 1.077 25 L CA 1.657 56.512 54.840 0.024 0.000 0.747 25 L CB -0.645 41.461 42.059 0.079 0.000 0.896 25 L HN 0.452 nan 8.230 nan 0.000 0.432 26 H N -1.455 117.703 119.070 0.146 0.000 2.353 26 H HA -0.231 4.325 4.556 0.001 0.000 0.300 26 H C 2.425 177.936 175.328 0.305 0.000 1.090 26 H CA 1.712 57.913 56.048 0.254 0.000 1.327 26 H CB 0.241 30.252 29.762 0.415 0.000 1.383 26 H HN 0.366 nan 8.280 nan 0.000 0.508 27 H N -0.361 118.783 119.070 0.124 0.000 2.329 27 H HA -0.067 4.489 4.556 0.001 0.000 0.306 27 H C 2.376 177.733 175.328 0.049 0.000 1.062 27 H CA 1.552 57.600 56.048 0.001 0.000 1.364 27 H CB 0.106 29.689 29.762 -0.299 0.000 1.409 27 H HN 0.430 nan 8.280 nan 0.000 0.519 28 S N -0.271 115.376 115.700 -0.088 0.000 2.496 28 S HA 0.053 4.524 4.470 0.001 0.000 0.224 28 S C 1.572 176.095 174.600 -0.128 0.000 0.996 28 S CA 0.149 58.260 58.200 -0.149 0.000 0.927 28 S CB 0.302 63.488 63.200 -0.023 0.000 0.774 28 S HN 0.236 nan 8.310 nan 0.000 0.524 29 K N 0.553 120.894 120.400 -0.098 0.000 2.309 29 K HA 0.287 4.607 4.320 0.001 0.000 0.210 29 K C 1.979 178.457 176.600 -0.202 0.000 1.114 29 K CA 0.674 56.860 56.287 -0.168 0.000 0.912 29 K CB -0.892 31.468 32.500 -0.234 0.000 1.198 29 K HN 0.405 nan 8.250 nan 0.000 0.471 30 H N 0.490 119.504 119.070 -0.092 0.000 2.276 30 H HA -0.056 4.500 4.556 0.001 0.000 0.301 30 H C 2.173 177.441 175.328 -0.099 0.000 1.073 30 H CA 1.670 57.624 56.048 -0.156 0.000 1.311 30 H CB -0.174 29.385 29.762 -0.339 0.000 1.379 30 H HN 0.404 nan 8.280 nan 0.000 0.494 31 H N 0.498 119.501 119.070 -0.111 0.000 2.353 31 H HA -0.081 4.476 4.556 0.001 0.000 0.300 31 H C 2.283 177.586 175.328 -0.041 0.000 1.090 31 H CA 0.820 56.818 56.048 -0.084 0.000 1.327 31 H CB 0.263 30.087 29.762 0.102 0.000 1.383 31 H HN 0.330 nan 8.280 nan 0.000 0.508 32 A N 1.277 124.058 122.820 -0.065 0.000 1.892 32 A HA -0.254 4.067 4.320 0.001 0.000 0.218 32 A C 2.609 180.153 177.584 -0.067 0.000 1.188 32 A CA 1.968 53.921 52.037 -0.140 0.000 0.631 32 A CB -1.324 17.580 19.000 -0.160 0.000 0.822 32 A HN 0.623 nan 8.150 nan 0.000 0.447 33 A N -0.115 122.682 122.820 -0.039 0.000 1.933 33 A HA -0.239 4.081 4.320 0.001 0.000 0.218 33 A C 1.893 179.500 177.584 0.039 0.000 1.175 33 A CA 1.818 53.850 52.037 -0.008 0.000 0.628 33 A CB -0.947 18.044 19.000 -0.015 0.000 0.814 33 A HN 0.752 nan 8.150 nan 0.000 0.444 34 N N -0.289 118.456 118.700 0.075 0.000 2.069 34 N HA -0.142 4.599 4.740 0.001 0.000 0.191 34 N C 1.587 177.114 175.510 0.028 0.000 1.031 34 N CA 1.523 54.630 53.050 0.096 0.000 0.852 34 N CB -0.272 38.325 38.487 0.183 0.000 1.018 34 N HN 0.267 nan 8.380 nan 0.000 0.423 35 V N 1.805 121.699 119.914 -0.034 0.000 2.295 35 V HA -0.219 3.901 4.120 0.001 0.000 0.246 35 V C 1.765 177.806 176.094 -0.088 0.000 1.049 35 V CA 1.528 63.715 62.300 -0.190 0.000 1.024 35 V CB -0.555 31.100 31.823 -0.279 0.000 0.648 35 V HN 0.381 nan 8.190 nan 0.000 0.447 36 N N 0.723 119.393 118.700 -0.050 0.000 2.142 36 N HA -0.123 4.618 4.740 0.001 0.000 0.186 36 N C 1.648 177.165 175.510 0.011 0.000 1.023 36 N CA 1.327 54.365 53.050 -0.019 0.000 0.852 36 N CB -0.591 37.885 38.487 -0.019 0.000 0.998 36 N HN 0.470 nan 8.380 nan 0.000 0.424 37 N N 0.971 119.688 118.700 0.029 0.000 2.244 37 N HA -0.079 4.662 4.740 0.001 0.000 0.183 37 N C 1.787 177.333 175.510 0.060 0.000 1.016 37 N CA 0.252 53.337 53.050 0.058 0.000 0.866 37 N CB -0.362 38.185 38.487 0.099 0.000 0.980 37 N HN 0.178 nan 8.380 nan 0.000 0.430 38 L N 1.762 123.005 121.223 0.033 0.000 2.046 38 L HA -0.043 4.297 4.340 0.001 0.000 0.208 38 L C 1.595 178.502 176.870 0.062 0.000 1.077 38 L CA 1.677 56.528 54.840 0.018 0.000 0.747 38 L CB -0.870 41.137 42.059 -0.086 0.000 0.896 38 L HN 0.033 nan 8.230 nan 0.000 0.432 39 N N -0.415 118.330 118.700 0.075 0.000 2.104 39 N HA -0.158 4.582 4.740 0.001 0.000 0.190 39 N C 1.902 177.461 175.510 0.081 0.000 1.024 39 N CA 1.765 54.881 53.050 0.109 0.000 0.853 39 N CB -0.486 38.045 38.487 0.073 0.000 1.008 39 N HN 0.301 nan 8.380 nan 0.000 0.424 40 V N 1.047 120.998 119.914 0.062 0.000 2.295 40 V HA -0.203 3.918 4.120 0.001 0.000 0.246 40 V C 2.191 178.331 176.094 0.076 0.000 1.049 40 V CA 1.859 64.195 62.300 0.059 0.000 1.024 40 V CB -0.968 30.884 31.823 0.048 0.000 0.648 40 V HN 0.351 nan 8.190 nan 0.000 0.447 41 T N -0.721 113.885 114.554 0.087 0.000 2.821 41 T HA -0.182 4.168 4.350 0.001 0.000 0.267 41 T C 1.816 176.601 174.700 0.141 0.000 1.046 41 T CA 1.471 63.637 62.100 0.111 0.000 1.139 41 T CB -0.208 68.726 68.868 0.110 0.000 0.871 41 T HN 0.560 nan 8.240 nan 0.000 0.454 42 E N 0.655 120.929 120.200 0.124 0.000 2.072 42 E HA -0.147 4.204 4.350 0.001 0.000 0.191 42 E C 2.351 179.040 176.600 0.148 0.000 0.985 42 E CA 0.812 57.295 56.400 0.139 0.000 0.801 42 E CB -0.056 29.727 29.700 0.139 0.000 0.750 42 E HN 0.562 nan 8.360 nan 0.000 0.452 43 E N 1.326 121.592 120.200 0.110 0.000 2.077 43 E HA -0.229 4.122 4.350 0.001 0.000 0.193 43 E C 1.753 178.406 176.600 0.087 0.000 0.989 43 E CA 1.150 57.601 56.400 0.085 0.000 0.800 43 E CB 0.124 29.859 29.700 0.059 0.000 0.746 43 E HN 0.099 nan 8.360 nan 0.000 0.452 44 K N -0.508 119.947 120.400 0.092 0.000 2.097 44 K HA -0.179 4.141 4.320 0.001 0.000 0.206 44 K C 2.106 178.753 176.600 0.078 0.000 1.049 44 K CA 1.327 57.656 56.287 0.071 0.000 0.933 44 K CB -0.302 32.238 32.500 0.067 0.000 0.717 44 K HN 0.203 nan 8.250 nan 0.000 0.442 45 Y N 1.880 122.199 120.300 0.032 0.000 2.242 45 Y HA -0.271 4.279 4.550 0.000 0.000 0.291 45 Y C 2.623 178.539 175.900 0.027 0.000 1.137 45 Y CA 1.631 59.749 58.100 0.031 0.000 1.181 45 Y CB -0.041 38.442 38.460 0.038 0.000 0.989 45 Y HN 0.049 nan 8.280 nan 0.000 0.527 46 Q N 0.812 120.735 119.800 0.204 0.000 2.084 46 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 46 Q C 1.883 177.910 176.000 0.045 0.000 0.978 46 Q CA 2.311 58.192 55.803 0.131 0.000 0.844 46 Q CB -0.262 28.538 28.738 0.103 0.000 0.898 46 Q HN 0.602 nan 8.270 nan 0.000 0.426 47 E N -0.334 119.879 120.200 0.022 0.000 2.077 47 E HA -0.185 4.166 4.350 0.001 0.000 0.193 47 E C 1.907 178.479 176.600 -0.047 0.000 0.989 47 E CA 1.012 57.407 56.400 -0.007 0.000 0.800 47 E CB -0.273 29.425 29.700 -0.004 0.000 0.746 47 E HN 0.498 nan 8.360 nan 0.000 0.452 48 A N 1.273 124.030 122.820 -0.104 0.000 1.930 48 A HA -0.137 4.184 4.320 0.001 0.000 0.217 48 A C 2.168 179.653 177.584 -0.166 0.000 1.175 48 A CA 0.889 52.826 52.037 -0.167 0.000 0.627 48 A CB -0.401 18.425 19.000 -0.289 0.000 0.815 48 A HN 0.204 nan 8.150 nan 0.000 0.443 49 L N -0.362 120.764 121.223 -0.161 0.000 2.072 49 L HA 0.043 4.383 4.340 0.001 0.000 0.205 49 L C 2.617 179.472 176.870 -0.024 0.000 1.079 49 L CA 2.019 56.813 54.840 -0.076 0.000 0.752 49 L CB -0.682 41.406 42.059 0.050 0.000 0.906 49 L HN 0.306 nan 8.230 nan 0.000 0.436 50 A N -0.508 122.305 122.820 -0.012 0.000 1.972 50 A HA -0.205 4.116 4.320 0.001 0.000 0.219 50 A C 2.137 179.714 177.584 -0.012 0.000 1.169 50 A CA 1.849 53.885 52.037 -0.002 0.000 0.635 50 A CB -0.486 18.516 19.000 0.004 0.000 0.810 50 A HN 0.561 nan 8.150 nan 0.000 0.446 51 K N -1.300 119.084 120.400 -0.026 0.000 2.404 51 K HA 0.271 4.591 4.320 0.001 0.000 0.194 51 K C 0.968 177.551 176.600 -0.028 0.000 1.023 51 K CA 0.402 56.674 56.287 -0.025 0.000 1.094 51 K CB 0.026 32.509 32.500 -0.029 0.000 0.841 51 K HN 0.585 nan 8.250 nan 0.000 0.523 52 G N 2.806 111.586 108.800 -0.033 0.000 2.225 52 G HA2 -0.259 3.701 3.960 0.001 0.000 0.267 52 G HA3 -0.259 3.701 3.960 0.001 0.000 0.267 52 G C -0.458 174.417 174.900 -0.041 0.000 1.024 52 G CA 0.364 45.446 45.100 -0.030 0.000 0.784 52 G HN 0.396 nan 8.290 nan 0.000 0.507 53 D N 0.331 120.693 120.400 -0.063 0.000 2.435 53 D HA 0.403 5.044 4.640 0.001 0.000 0.230 53 D C 1.587 177.835 176.300 -0.087 0.000 1.215 53 D CA -0.126 53.834 54.000 -0.067 0.000 0.947 53 D CB 0.832 41.590 40.800 -0.070 0.000 1.048 53 D HN 0.038 nan 8.370 nan 0.000 0.512 54 V N 3.165 123.046 119.914 -0.055 0.000 2.548 54 V HA -0.165 3.955 4.120 0.001 0.000 0.249 54 V C 2.423 178.494 176.094 -0.039 0.000 1.055 54 V CA 1.469 63.742 62.300 -0.045 0.000 1.065 54 V CB -0.436 31.378 31.823 -0.016 0.000 0.681 54 V HN 0.521 nan 8.190 nan 0.000 0.462 55 T N 0.609 115.144 114.554 -0.032 0.000 2.746 55 T HA -0.145 4.206 4.350 0.001 0.000 0.267 55 T C 2.086 176.766 174.700 -0.033 0.000 1.039 55 T CA 1.671 63.758 62.100 -0.021 0.000 1.142 55 T CB -0.344 68.514 68.868 -0.016 0.000 0.866 55 T HN 0.563 nan 8.240 nan 0.000 0.444 56 A N 1.214 123.998 122.820 -0.060 0.000 1.930 56 A HA -0.146 4.174 4.320 0.001 0.000 0.217 56 A C 2.267 179.782 177.584 -0.114 0.000 1.175 56 A CA 1.463 53.455 52.037 -0.075 0.000 0.627 56 A CB -0.619 18.327 19.000 -0.090 0.000 0.815 56 A HN 0.538 nan 8.150 nan 0.000 0.443 57 Q N -0.492 119.185 119.800 -0.205 0.000 2.030 57 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 57 Q C 2.037 178.064 176.000 0.044 0.000 0.986 57 Q CA 1.807 57.428 55.803 -0.303 0.000 0.843 57 Q CB -0.355 28.186 28.738 -0.329 0.000 0.904 57 Q HN 0.742 nan 8.270 nan 0.000 0.420 58 I N 0.392 120.984 120.570 0.037 0.000 2.315 58 I HA -0.243 3.927 4.170 0.001 0.000 0.248 58 I C 2.314 178.474 176.117 0.071 0.000 1.117 58 I CA 0.819 62.164 61.300 0.075 0.000 1.404 58 I CB -0.326 37.702 38.000 0.046 0.000 1.071 58 I HN 0.164 nan 8.210 nan 0.000 0.419 59 A N 0.522 123.367 122.820 0.042 0.000 2.070 59 A HA -0.097 4.223 4.320 0.001 0.000 0.220 59 A C 2.183 179.807 177.584 0.067 0.000 1.159 59 A CA 1.226 53.289 52.037 0.042 0.000 0.656 59 A CB -0.620 18.392 19.000 0.020 0.000 0.800 59 A HN 0.433 nan 8.150 nan 0.000 0.453 60 L N -1.020 120.264 121.223 0.102 0.000 2.509 60 L HA -0.073 4.268 4.340 0.001 0.000 0.222 60 L C 2.527 179.500 176.870 0.172 0.000 1.123 60 L CA 0.286 55.217 54.840 0.152 0.000 0.856 60 L CB -0.313 41.887 42.059 0.235 0.000 0.985 60 L HN 0.459 nan 8.230 nan 0.000 0.456 61 Q N 0.381 120.278 119.800 0.162 0.000 2.061 61 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 61 Q C -0.372 175.692 176.000 0.107 0.000 0.984 61 Q CA 1.669 57.550 55.803 0.130 0.000 0.846 61 Q CB -0.992 27.813 28.738 0.112 0.000 0.902 61 Q HN 0.424 nan 8.270 nan 0.000 0.421 62 P HA -0.168 nan 4.420 nan 0.000 0.215 62 P C 0.806 178.191 177.300 0.143 0.000 1.153 62 P CA 1.873 65.036 63.100 0.104 0.000 0.853 62 P CB -0.080 31.657 31.700 0.061 0.000 0.788 63 A N -0.528 122.367 122.820 0.126 0.000 1.968 63 A HA -0.120 4.200 4.320 0.001 0.000 0.217 63 A C 2.133 179.823 177.584 0.176 0.000 1.169 63 A CA 0.989 53.122 52.037 0.160 0.000 0.638 63 A CB -1.526 17.546 19.000 0.120 0.000 0.812 63 A HN 0.119 nan 8.150 nan 0.000 0.446 64 L N -0.213 121.086 121.223 0.128 0.000 2.027 64 L HA -0.130 4.211 4.340 0.001 0.000 0.206 64 L C 2.313 179.226 176.870 0.073 0.000 1.074 64 L CA 2.535 57.421 54.840 0.077 0.000 0.745 64 L CB -0.761 41.309 42.059 0.018 0.000 0.898 64 L HN 0.527 nan 8.230 nan 0.000 0.433 65 K N -0.940 119.520 120.400 0.099 0.000 2.057 65 K HA -0.255 4.066 4.320 0.001 0.000 0.206 65 K C 2.199 178.886 176.600 0.145 0.000 1.050 65 K CA 1.680 58.023 56.287 0.093 0.000 0.935 65 K CB -0.346 32.216 32.500 0.103 0.000 0.715 65 K HN 0.212 nan 8.250 nan 0.000 0.439 66 F N 1.663 121.656 119.950 0.073 0.000 2.113 66 F HA -0.165 4.362 4.527 0.001 0.000 0.297 66 F C 1.905 177.762 175.800 0.096 0.000 1.103 66 F CA 1.527 59.595 58.000 0.114 0.000 1.248 66 F CB -0.059 39.024 39.000 0.138 0.000 0.999 66 F HN 0.118 nan 8.300 nan 0.000 0.475 67 N N 0.238 119.046 118.700 0.181 0.000 2.290 67 N HA -0.041 4.699 4.740 0.001 0.000 0.179 67 N C 2.055 177.568 175.510 0.005 0.000 1.016 67 N CA 1.135 54.225 53.050 0.066 0.000 0.871 67 N CB -0.860 37.721 38.487 0.157 0.000 0.987 67 N HN 0.438 nan 8.380 nan 0.000 0.431 68 G N 0.709 109.510 108.800 0.002 0.000 2.421 68 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 68 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 68 G C 1.573 176.432 174.900 -0.068 0.000 1.171 68 G CA 1.121 46.198 45.100 -0.039 0.000 0.775 68 G HN 0.390 nan 8.290 nan 0.000 0.543 69 G N 0.763 109.507 108.800 -0.095 0.000 2.418 69 G HA2 0.051 4.011 3.960 0.001 0.000 0.217 69 G HA3 0.051 4.011 3.960 0.001 0.000 0.217 69 G C 1.777 176.527 174.900 -0.250 0.000 1.158 69 G CA 1.382 46.378 45.100 -0.173 0.000 0.771 69 G HN 0.607 nan 8.290 nan 0.000 0.545 70 G N -0.168 108.489 108.800 -0.239 0.000 2.422 70 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 70 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 70 G C 1.629 176.481 174.900 -0.081 0.000 1.146 70 G CA 1.367 46.325 45.100 -0.236 0.000 0.769 70 G HN 0.531 nan 8.290 nan 0.000 0.547 71 H N 0.835 119.854 119.070 -0.085 0.000 2.353 71 H HA 0.085 4.641 4.556 0.001 0.000 0.300 71 H C 2.497 177.771 175.328 -0.089 0.000 1.090 71 H CA 1.312 57.373 56.048 0.023 0.000 1.327 71 H CB -0.301 29.487 29.762 0.042 0.000 1.383 71 H HN 0.337 nan 8.280 nan 0.000 0.508 72 I N 0.224 120.647 120.570 -0.246 0.000 2.163 72 I HA -0.325 3.845 4.170 0.001 0.000 0.243 72 I C 2.064 177.962 176.117 -0.366 0.000 1.085 72 I CA 1.458 62.561 61.300 -0.329 0.000 1.347 72 I CB -0.296 37.534 38.000 -0.282 0.000 1.044 72 I HN 0.308 nan 8.210 nan 0.000 0.408 73 N N 0.133 118.533 118.700 -0.500 0.000 2.080 73 N HA -0.171 4.570 4.740 0.001 0.000 0.189 73 N C 1.855 176.961 175.510 -0.674 0.000 1.036 73 N CA 1.563 54.154 53.050 -0.765 0.000 0.846 73 N CB -0.729 36.873 38.487 -1.476 0.000 1.015 73 N HN 0.484 nan 8.380 nan 0.000 0.423 74 H N 0.091 118.826 119.070 -0.559 0.000 2.387 74 H HA 0.094 4.650 4.556 0.001 0.000 0.299 74 H C 2.142 176.971 175.328 -0.833 0.000 1.090 74 H CA 1.452 57.021 56.048 -0.799 0.000 1.332 74 H CB 0.074 29.177 29.762 -1.099 0.000 1.386 74 H HN 0.107 nan 8.280 nan 0.000 0.516 75 S N 0.126 115.640 115.700 -0.310 0.000 2.370 75 S HA -0.150 4.320 4.470 0.001 0.000 0.226 75 S C 2.149 176.747 174.600 -0.003 0.000 1.033 75 S CA 1.273 59.487 58.200 0.023 0.000 1.011 75 S CB -0.179 63.009 63.200 -0.019 0.000 0.852 75 S HN 0.284 nan 8.310 nan 0.000 0.457 76 I N 0.213 120.750 120.570 -0.056 0.000 2.252 76 I HA -0.151 4.019 4.170 0.001 0.000 0.245 76 I C 2.098 178.278 176.117 0.104 0.000 1.102 76 I CA 1.012 62.347 61.300 0.058 0.000 1.385 76 I CB -0.348 37.728 38.000 0.127 0.000 1.064 76 I HN 0.197 nan 8.210 nan 0.000 0.414 77 F N 1.125 120.974 119.950 -0.169 0.000 2.091 77 F HA -0.254 4.274 4.527 0.001 0.000 0.299 77 F C 2.100 177.904 175.800 0.006 0.000 1.103 77 F CA 1.444 59.358 58.000 -0.143 0.000 1.228 77 F CB -0.767 38.096 39.000 -0.229 0.000 0.984 77 F HN 0.063 nan 8.300 nan 0.000 0.477 78 W N 0.112 121.497 121.300 0.142 0.000 2.342 78 W HA -0.230 4.430 4.660 0.001 0.000 0.297 78 W C 2.653 179.204 176.519 0.053 0.000 1.213 78 W CA 1.229 58.603 57.345 0.048 0.000 1.251 78 W CB -1.219 28.280 29.460 0.064 0.000 1.136 78 W HN 0.109 nan 8.180 nan 0.000 0.526 79 T N -2.730 111.974 114.554 0.251 0.000 3.035 79 T HA -0.078 4.273 4.350 0.001 0.000 0.268 79 T C 1.108 175.870 174.700 0.103 0.000 1.109 79 T CA 1.230 63.430 62.100 0.167 0.000 1.119 79 T CB -0.696 68.249 68.868 0.128 0.000 0.900 79 T HN 0.264 nan 8.240 nan 0.000 0.503 80 N N 0.331 119.056 118.700 0.042 0.000 2.467 80 N HA 0.251 4.992 4.740 0.001 0.000 0.184 80 N C -0.217 175.207 175.510 -0.144 0.000 1.106 80 N CA -0.024 52.994 53.050 -0.054 0.000 0.892 80 N CB 0.021 38.479 38.487 -0.048 0.000 0.969 80 N HN 0.422 nan 8.380 nan 0.000 0.454 81 L N -0.493 120.679 121.223 -0.084 0.000 2.330 81 L HA 0.554 4.894 4.340 0.001 0.000 0.271 81 L C -0.188 176.644 176.870 -0.064 0.000 1.013 81 L CA -0.672 54.085 54.840 -0.138 0.000 0.816 81 L CB 1.971 43.912 42.059 -0.197 0.000 1.287 81 L HN -0.202 nan 8.230 nan 0.000 0.435 82 S N 0.413 116.000 115.700 -0.187 0.000 2.535 82 S HA 0.462 4.933 4.470 0.001 0.000 0.272 82 S C -2.367 172.111 174.600 -0.202 0.000 1.149 82 S CA -0.920 57.180 58.200 -0.167 0.000 0.888 82 S CB 2.015 65.205 63.200 -0.016 0.000 1.110 82 S HN 0.383 nan 8.310 nan 0.000 0.463 83 P HA 0.029 nan 4.420 nan 0.000 0.226 83 P C 0.043 177.334 177.300 -0.015 0.000 1.153 83 P CA 0.978 64.018 63.100 -0.099 0.000 0.777 83 P CB -0.351 31.306 31.700 -0.072 0.000 0.794 84 N N -0.538 118.160 118.700 -0.003 0.000 2.321 84 N HA 0.225 4.965 4.740 0.001 0.000 0.242 84 N C 0.911 176.446 175.510 0.041 0.000 1.141 84 N CA -0.325 52.743 53.050 0.029 0.000 0.864 84 N CB 0.483 38.992 38.487 0.036 0.000 1.100 84 N HN 0.075 nan 8.380 nan 0.000 0.510 85 G N -0.635 108.179 108.800 0.023 0.000 2.606 85 G HA2 0.710 4.671 3.960 0.001 0.000 0.262 85 G HA3 0.710 4.671 3.960 0.001 0.000 0.262 85 G C 0.365 175.320 174.900 0.092 0.000 1.394 85 G CA -0.018 45.109 45.100 0.046 0.000 1.044 85 G HN 0.312 nan 8.290 nan 0.000 0.553 86 G N -2.657 106.244 108.800 0.168 0.000 2.610 86 G HA2 0.501 4.462 3.960 0.001 0.000 0.304 86 G HA3 0.501 4.462 3.960 0.001 0.000 0.304 86 G C 0.866 175.967 174.900 0.334 0.000 1.309 86 G CA 0.486 45.733 45.100 0.245 0.000 0.906 86 G HN 2.759 nan 8.290 nan 0.000 0.521 87 G N -0.923 108.005 108.800 0.213 0.000 2.528 87 G HA2 0.170 4.131 3.960 0.001 0.000 0.262 87 G HA3 0.170 4.131 3.960 0.001 0.000 0.262 87 G C -0.100 174.710 174.900 -0.151 0.000 1.200 87 G CA 1.202 46.325 45.100 0.040 0.000 0.951 87 G HN 1.671 nan 8.290 nan 0.000 0.566 88 E N 1.049 120.955 120.200 -0.490 0.000 2.369 88 E HA 0.540 4.891 4.350 0.001 0.000 0.270 88 E C -2.418 173.612 176.600 -0.949 0.000 0.909 88 E CA -1.625 54.078 56.400 -1.163 0.000 0.775 88 E CB 2.914 31.921 29.700 -1.156 0.000 1.270 88 E HN 0.480 nan 8.360 nan 0.000 0.445 89 P HA 0.224 nan 4.420 nan 0.000 0.275 89 P C -0.771 176.302 177.300 -0.378 0.000 1.266 89 P CA -0.436 62.322 63.100 -0.571 0.000 0.793 89 P CB 0.914 32.281 31.700 -0.555 0.000 1.074 90 K N -1.230 119.057 120.400 -0.188 0.000 2.349 90 K HA 0.619 4.940 4.320 0.001 0.000 0.243 90 K C 0.638 177.189 176.600 -0.082 0.000 1.058 90 K CA -0.064 56.141 56.287 -0.137 0.000 0.871 90 K CB 0.732 33.179 32.500 -0.088 0.000 1.337 90 K HN 0.864 nan 8.250 nan 0.000 0.469 91 G N 1.062 109.828 108.800 -0.056 0.000 2.566 91 G HA2 -0.346 3.614 3.960 0.001 0.000 0.280 91 G HA3 -0.346 3.614 3.960 0.001 0.000 0.280 91 G C 0.785 175.679 174.900 -0.010 0.000 1.225 91 G CA 0.711 45.801 45.100 -0.017 0.000 0.966 91 G HN 0.597 nan 8.290 nan 0.000 0.560 92 E N -0.357 119.872 120.200 0.049 0.000 2.118 92 E HA -0.135 4.216 4.350 0.001 0.000 0.195 92 E C 2.634 179.237 176.600 0.004 0.000 0.992 92 E CA 1.387 57.849 56.400 0.104 0.000 0.804 92 E CB -0.105 29.740 29.700 0.242 0.000 0.741 92 E HN 0.383 nan 8.360 nan 0.000 0.458 93 L N 1.141 122.300 121.223 -0.107 0.000 2.046 93 L HA -0.137 4.204 4.340 0.001 0.000 0.208 93 L C 2.223 178.910 176.870 -0.305 0.000 1.077 93 L CA 1.331 55.889 54.840 -0.470 0.000 0.747 93 L CB -0.541 41.322 42.059 -0.328 0.000 0.896 93 L HN 0.111 nan 8.230 nan 0.000 0.432 94 L N -0.210 120.889 121.223 -0.205 0.000 2.046 94 L HA -0.200 4.141 4.340 0.001 0.000 0.208 94 L C 2.397 179.202 176.870 -0.109 0.000 1.077 94 L CA 1.787 56.516 54.840 -0.184 0.000 0.747 94 L CB -0.675 41.267 42.059 -0.196 0.000 0.896 94 L HN 0.420 nan 8.230 nan 0.000 0.432 95 E N -0.469 119.686 120.200 -0.076 0.000 2.077 95 E HA -0.227 4.123 4.350 0.001 0.000 0.193 95 E C 2.147 178.733 176.600 -0.024 0.000 0.989 95 E CA 1.168 57.549 56.400 -0.031 0.000 0.800 95 E CB -0.327 29.374 29.700 0.001 0.000 0.746 95 E HN 0.667 nan 8.360 nan 0.000 0.452 96 A N 1.213 124.005 122.820 -0.046 0.000 1.930 96 A HA -0.131 4.189 4.320 0.001 0.000 0.217 96 A C 2.171 179.733 177.584 -0.036 0.000 1.175 96 A CA 0.847 52.872 52.037 -0.020 0.000 0.627 96 A CB -0.522 18.471 19.000 -0.012 0.000 0.815 96 A HN 0.123 nan 8.150 nan 0.000 0.443 97 I N -0.487 120.053 120.570 -0.050 0.000 2.264 97 I HA -0.300 3.870 4.170 0.001 0.000 0.248 97 I C 2.457 178.647 176.117 0.123 0.000 1.111 97 I CA 1.650 62.997 61.300 0.078 0.000 1.382 97 I CB -0.209 37.746 38.000 -0.075 0.000 1.060 97 I HN 0.299 nan 8.210 nan 0.000 0.418 98 K N 0.166 120.591 120.400 0.042 0.000 2.057 98 K HA -0.155 4.165 4.320 0.001 0.000 0.206 98 K C 2.282 178.886 176.600 0.007 0.000 1.050 98 K CA 1.053 57.365 56.287 0.042 0.000 0.935 98 K CB -0.133 32.377 32.500 0.016 0.000 0.715 98 K HN 0.122 nan 8.250 nan 0.000 0.439 99 R N 0.908 121.395 120.500 -0.022 0.000 2.073 99 R HA -0.141 4.199 4.340 0.001 0.000 0.234 99 R C 1.329 177.549 176.300 -0.134 0.000 1.134 99 R CA 1.976 58.046 56.100 -0.051 0.000 0.952 99 R CB 0.076 30.358 30.300 -0.030 0.000 0.850 99 R HN 0.151 nan 8.270 nan 0.000 0.433 100 D N -1.596 118.654 120.400 -0.251 0.000 2.301 100 D HA -0.016 4.624 4.640 0.001 0.000 0.206 100 D C 0.795 176.651 176.300 -0.740 0.000 0.979 100 D CA 0.946 54.596 54.000 -0.583 0.000 0.874 100 D CB 0.314 40.598 40.800 -0.860 0.000 0.968 100 D HN 0.244 nan 8.370 nan 0.000 0.510 101 F N -1.079 118.876 119.950 0.008 0.000 2.767 101 F HA 0.323 4.851 4.527 0.001 0.000 0.323 101 F C 1.862 177.675 175.800 0.022 0.000 1.091 101 F CA 0.099 58.121 58.000 0.038 0.000 1.192 101 F CB 1.379 40.454 39.000 0.125 0.000 1.056 101 F HN 0.027 nan 8.300 nan 0.000 0.571 102 G N 0.744 109.616 108.800 0.120 0.000 2.399 102 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 102 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 102 G C 0.236 175.183 174.900 0.078 0.000 1.096 102 G CA 0.113 45.257 45.100 0.073 0.000 0.650 102 G HN 0.786 nan 8.290 nan 0.000 0.512 103 S N -1.479 114.293 115.700 0.120 0.000 2.578 103 S HA 0.582 5.052 4.470 0.001 0.000 0.272 103 S C 0.227 174.922 174.600 0.158 0.000 1.145 103 S CA 0.424 58.690 58.200 0.108 0.000 0.835 103 S CB 0.874 64.112 63.200 0.064 0.000 1.104 103 S HN 1.311 nan 8.310 nan 0.000 0.458 104 F N 1.784 121.736 119.950 0.003 0.000 2.161 104 F HA -0.030 4.498 4.527 0.001 0.000 0.300 104 F C 1.654 177.453 175.800 -0.000 0.000 1.089 104 F CA 2.223 60.230 58.000 0.010 0.000 1.282 104 F CB -0.281 38.654 39.000 -0.109 0.000 1.010 104 F HN 0.713 nan 8.300 nan 0.000 0.485 105 D N 0.123 120.502 120.400 -0.036 0.000 2.144 105 D HA -0.124 4.517 4.640 0.001 0.000 0.200 105 D C 2.189 178.346 176.300 -0.238 0.000 0.978 105 D CA 1.133 55.011 54.000 -0.203 0.000 0.833 105 D CB -0.214 40.535 40.800 -0.085 0.000 0.961 105 D HN 0.295 nan 8.370 nan 0.000 0.470 106 K N -0.064 120.275 120.400 -0.102 0.000 2.057 106 K HA -0.122 4.199 4.320 0.001 0.000 0.207 106 K C 1.974 178.499 176.600 -0.125 0.000 1.049 106 K CA 0.685 56.930 56.287 -0.070 0.000 0.931 106 K CB -0.296 32.229 32.500 0.042 0.000 0.714 106 K HN 0.097 nan 8.250 nan 0.000 0.440 107 F N 2.230 122.029 119.950 -0.251 0.000 2.095 107 F HA -0.238 4.290 4.527 0.001 0.000 0.298 107 F C 1.701 177.190 175.800 -0.519 0.000 1.104 107 F CA 1.634 59.339 58.000 -0.492 0.000 1.232 107 F CB -0.099 38.614 39.000 -0.478 0.000 0.987 107 F HN -0.161 nan 8.300 nan 0.000 0.475 108 K N 0.161 119.868 120.400 -1.155 0.000 2.097 108 K HA -0.223 4.097 4.320 0.001 0.000 0.206 108 K C 2.270 178.454 176.600 -0.694 0.000 1.049 108 K CA 1.466 56.963 56.287 -1.315 0.000 0.933 108 K CB -0.440 31.164 32.500 -1.494 0.000 0.717 108 K HN 0.429 nan 8.250 nan 0.000 0.442 109 E N 1.668 121.573 120.200 -0.492 0.000 2.085 109 E HA -0.240 4.111 4.350 0.001 0.000 0.194 109 E C 1.478 177.935 176.600 -0.238 0.000 0.994 109 E CA 1.579 57.808 56.400 -0.286 0.000 0.801 109 E CB 0.160 29.740 29.700 -0.199 0.000 0.743 109 E HN 0.240 nan 8.360 nan 0.000 0.453 110 K N 0.058 120.284 120.400 -0.289 0.000 2.116 110 K HA -0.091 4.230 4.320 0.001 0.000 0.203 110 K C 2.216 178.684 176.600 -0.219 0.000 1.052 110 K CA 0.725 56.892 56.287 -0.201 0.000 0.952 110 K CB -0.142 32.271 32.500 -0.145 0.000 0.729 110 K HN 0.066 nan 8.250 nan 0.000 0.446 111 L N 1.352 122.354 121.223 -0.368 0.000 2.093 111 L HA -0.110 4.231 4.340 0.001 0.000 0.208 111 L C 1.890 178.687 176.870 -0.121 0.000 1.085 111 L CA 1.887 56.592 54.840 -0.226 0.000 0.755 111 L CB -0.649 41.235 42.059 -0.292 0.000 0.904 111 L HN 0.094 nan 8.230 nan 0.000 0.435 112 T N -0.182 114.325 114.554 -0.078 0.000 2.708 112 T HA -0.154 4.197 4.350 0.001 0.000 0.266 112 T C 1.908 176.560 174.700 -0.081 0.000 1.037 112 T CA 1.410 63.486 62.100 -0.038 0.000 1.146 112 T CB -0.479 68.393 68.868 0.007 0.000 0.865 112 T HN 0.510 nan 8.240 nan 0.000 0.435 113 A N 1.386 124.154 122.820 -0.085 0.000 1.902 113 A HA 0.136 4.457 4.320 0.001 0.000 0.217 113 A C 2.613 180.165 177.584 -0.053 0.000 1.181 113 A CA 1.854 53.851 52.037 -0.066 0.000 0.623 113 A CB -1.046 17.918 19.000 -0.060 0.000 0.818 113 A HN 0.510 nan 8.150 nan 0.000 0.443 114 A N -0.718 122.073 122.820 -0.049 0.000 1.969 114 A HA -0.018 4.303 4.320 0.001 0.000 0.218 114 A C 2.397 179.960 177.584 -0.035 0.000 1.169 114 A CA 1.964 53.989 52.037 -0.020 0.000 0.635 114 A CB -0.620 18.387 19.000 0.012 0.000 0.810 114 A HN 0.453 nan 8.150 nan 0.000 0.445 115 S N -0.694 114.962 115.700 -0.074 0.000 2.377 115 S HA -0.065 4.406 4.470 0.001 0.000 0.223 115 S C 1.800 176.342 174.600 -0.098 0.000 1.030 115 S CA 1.130 59.267 58.200 -0.105 0.000 0.970 115 S CB -0.266 62.830 63.200 -0.173 0.000 0.830 115 S HN 0.303 nan 8.310 nan 0.000 0.473 116 V N 1.799 121.657 119.914 -0.094 0.000 2.515 116 V HA -0.083 4.038 4.120 0.001 0.000 0.250 116 V C 2.412 178.470 176.094 -0.059 0.000 1.058 116 V CA 1.766 64.014 62.300 -0.087 0.000 1.064 116 V CB -1.106 30.668 31.823 -0.082 0.000 0.675 116 V HN 0.596 nan 8.190 nan 0.000 0.461 117 G N -0.520 108.252 108.800 -0.046 0.000 2.598 117 G HA2 -0.057 3.904 3.960 0.001 0.000 0.215 117 G HA3 -0.057 3.904 3.960 0.001 0.000 0.215 117 G C 0.700 175.585 174.900 -0.025 0.000 1.131 117 G CA 0.133 45.216 45.100 -0.029 0.000 0.785 117 G HN 0.377 nan 8.290 nan 0.000 0.539 118 V N 1.355 121.249 119.914 -0.033 0.000 2.485 118 V HA 0.060 4.181 4.120 0.001 0.000 0.287 118 V C 0.134 176.199 176.094 -0.048 0.000 1.022 118 V CA 0.236 62.515 62.300 -0.034 0.000 1.067 118 V CB 0.901 32.696 31.823 -0.046 0.000 0.967 118 V HN 0.371 nan 8.190 nan 0.000 0.479 119 Q N 4.001 123.774 119.800 -0.044 0.000 2.349 119 Q HA 0.562 4.902 4.340 0.001 0.000 0.254 119 Q C 0.764 176.714 176.000 -0.083 0.000 0.980 119 Q CA 0.507 56.280 55.803 -0.051 0.000 0.924 119 Q CB 1.481 30.198 28.738 -0.034 0.000 1.209 119 Q HN 1.099 nan 8.270 nan 0.000 0.445 120 G N 1.970 110.702 108.800 -0.112 0.000 2.482 120 G HA2 -0.204 3.756 3.960 0.001 0.000 0.214 120 G HA3 -0.204 3.756 3.960 0.001 0.000 0.214 120 G C -0.620 174.101 174.900 -0.298 0.000 1.271 120 G CA -0.694 44.296 45.100 -0.184 0.000 0.944 120 G HN 0.517 nan 8.290 nan 0.000 0.568 121 S N 0.237 115.645 115.700 -0.487 0.000 2.616 121 S HA 0.857 5.328 4.470 0.001 0.000 0.277 121 S C 0.736 174.997 174.600 -0.565 0.000 1.234 121 S CA 0.876 58.535 58.200 -0.901 0.000 1.028 121 S CB 1.221 63.275 63.200 -1.910 0.000 0.988 121 S HN 2.304 nan 8.310 nan 0.000 0.522 122 G N 0.419 108.940 108.800 -0.466 0.000 2.344 122 G HA2 0.411 4.372 3.960 0.001 0.000 0.282 122 G HA3 0.411 4.372 3.960 0.001 0.000 0.282 122 G C -2.668 172.253 174.900 0.034 0.000 1.281 122 G CA -0.900 44.240 45.100 0.067 0.000 0.877 122 G HN 0.548 nan 8.290 nan 0.000 0.494 123 W N -0.343 120.971 121.300 0.023 0.000 3.022 123 W HA 0.651 5.312 4.660 0.001 0.000 0.335 123 W C 0.296 176.715 176.519 -0.167 0.000 1.133 123 W CA -0.154 57.107 57.345 -0.139 0.000 1.219 123 W CB 2.333 31.699 29.460 -0.157 0.000 1.409 123 W HN 0.932 nan 8.180 nan 0.000 0.507 124 G N 1.037 109.767 108.800 -0.117 0.000 2.371 124 G HA2 0.623 4.583 3.960 0.001 0.000 0.326 124 G HA3 0.623 4.583 3.960 0.001 0.000 0.326 124 G C -2.031 172.717 174.900 -0.253 0.000 1.127 124 G CA -0.482 44.565 45.100 -0.089 0.000 0.885 124 G HN 0.452 nan 8.290 nan 0.000 0.477 125 W N 1.049 122.419 121.300 0.116 0.000 2.883 125 W HA 0.474 5.135 4.660 0.001 0.000 0.335 125 W C -0.666 175.950 176.519 0.161 0.000 1.083 125 W CA -0.900 56.523 57.345 0.129 0.000 1.233 125 W CB 2.314 31.836 29.460 0.103 0.000 1.412 125 W HN 0.436 nan 8.180 nan 0.000 0.490 126 L N 3.696 125.203 121.223 0.472 0.000 2.265 126 L HA 0.856 5.197 4.340 0.001 0.000 0.288 126 L C 0.105 177.252 176.870 0.463 0.000 1.058 126 L CA 0.275 55.397 54.840 0.470 0.000 0.809 126 L CB 0.099 42.457 42.059 0.500 0.000 1.179 126 L HN 0.469 nan 8.230 nan 0.000 0.429 127 G N 3.382 112.421 108.800 0.397 0.000 2.788 127 G HA2 0.500 4.460 3.960 0.001 0.000 0.293 127 G HA3 0.500 4.460 3.960 0.001 0.000 0.293 127 G C -1.807 173.324 174.900 0.384 0.000 1.305 127 G CA -0.545 44.746 45.100 0.318 0.000 1.005 127 G HN 0.439 nan 8.290 nan 0.000 0.496 128 F N 1.247 121.302 119.950 0.176 0.000 2.449 128 F HA 0.474 5.002 4.527 0.001 0.000 0.342 128 F C -0.113 175.752 175.800 0.109 0.000 1.127 128 F CA -1.425 56.681 58.000 0.177 0.000 0.975 128 F CB 1.863 40.962 39.000 0.165 0.000 1.146 128 F HN 0.332 nan 8.300 nan 0.000 0.444 129 N N 6.070 124.500 118.700 -0.450 0.000 2.437 129 N HA 0.121 4.861 4.740 0.001 0.000 0.243 129 N C 0.588 175.735 175.510 -0.605 0.000 1.041 129 N CA 0.101 52.934 53.050 -0.362 0.000 0.940 129 N CB 0.901 39.255 38.487 -0.223 0.000 1.133 129 N HN 0.762 nan 8.380 nan 0.000 0.506 130 K N 2.108 122.355 120.400 -0.255 0.000 2.148 130 K HA -0.131 4.189 4.320 0.001 0.000 0.204 130 K C 1.333 177.852 176.600 -0.135 0.000 1.050 130 K CA 0.858 57.092 56.287 -0.087 0.000 0.942 130 K CB 0.275 32.821 32.500 0.076 0.000 0.724 130 K HN 0.626 nan 8.250 nan 0.000 0.446 131 E N 1.019 121.126 120.200 -0.155 0.000 2.072 131 E HA -0.169 4.181 4.350 0.001 0.000 0.191 131 E C 1.796 178.269 176.600 -0.212 0.000 0.985 131 E CA 0.933 57.249 56.400 -0.139 0.000 0.801 131 E CB 0.289 29.924 29.700 -0.108 0.000 0.750 131 E HN 0.112 nan 8.360 nan 0.000 0.452 132 R N -0.701 119.583 120.500 -0.361 0.000 2.276 132 R HA 0.061 4.401 4.340 0.001 0.000 0.196 132 R C 1.158 177.107 176.300 -0.585 0.000 0.961 132 R CA 0.777 56.548 56.100 -0.549 0.000 1.024 132 R CB 0.053 29.781 30.300 -0.954 0.000 0.940 132 R HN 0.335 nan 8.270 nan 0.000 0.480 133 G N 2.720 111.218 108.800 -0.503 0.000 2.272 133 G HA2 -0.279 3.681 3.960 0.001 0.000 0.280 133 G HA3 -0.279 3.681 3.960 0.001 0.000 0.280 133 G C -0.079 174.674 174.900 -0.246 0.000 1.067 133 G CA 1.093 46.009 45.100 -0.308 0.000 0.902 133 G HN 0.725 nan 8.290 nan 0.000 0.500 134 H N -3.191 115.585 119.070 -0.491 0.000 2.960 134 H HA 0.668 5.224 4.556 0.001 0.000 0.323 134 H C -0.135 175.055 175.328 -0.231 0.000 1.326 134 H CA -1.563 54.367 56.048 -0.197 0.000 1.124 134 H CB 1.030 30.717 29.762 -0.124 0.000 1.853 134 H HN 0.123 nan 8.280 nan 0.000 0.536 135 L N 0.866 122.222 121.223 0.222 0.000 2.464 135 L HA 0.242 4.583 4.340 0.001 0.000 0.264 135 L C 0.050 177.038 176.870 0.196 0.000 1.199 135 L CA 0.123 55.129 54.840 0.276 0.000 0.818 135 L CB 0.813 43.079 42.059 0.346 0.000 1.102 135 L HN 0.622 nan 8.230 nan 0.000 0.473 136 Q N 1.688 121.704 119.800 0.359 0.000 2.327 136 Q HA 0.478 4.818 4.340 0.001 0.000 0.265 136 Q C -1.639 174.600 176.000 0.399 0.000 0.993 136 Q CA -0.508 55.492 55.803 0.329 0.000 0.885 136 Q CB 2.205 31.067 28.738 0.207 0.000 1.379 136 Q HN 0.533 nan 8.270 nan 0.000 0.408 137 I N 2.421 123.232 120.570 0.402 0.000 2.428 137 I HA 0.796 4.967 4.170 0.001 0.000 0.296 137 I C -0.303 175.956 176.117 0.236 0.000 0.985 137 I CA -0.441 61.043 61.300 0.307 0.000 1.260 137 I CB 1.720 39.853 38.000 0.222 0.000 1.389 137 I HN 0.725 nan 8.210 nan 0.000 0.484 138 A N 4.563 127.533 122.820 0.249 0.000 2.572 138 A HA 0.894 5.215 4.320 0.001 0.000 0.295 138 A C -1.263 176.477 177.584 0.260 0.000 1.072 138 A CA -0.580 51.586 52.037 0.215 0.000 0.691 138 A CB 1.637 20.747 19.000 0.185 0.000 1.291 138 A HN 0.752 nan 8.150 nan 0.000 0.404 139 A N 0.040 122.982 122.820 0.204 0.000 2.340 139 A HA 0.706 5.026 4.320 0.001 0.000 0.331 139 A C -0.490 177.236 177.584 0.237 0.000 1.140 139 A CA -0.422 51.744 52.037 0.216 0.000 0.801 139 A CB 0.690 19.764 19.000 0.122 0.000 1.234 139 A HN 1.319 nan 8.150 nan 0.000 0.469 140 C N 2.803 122.288 119.300 0.307 0.000 2.498 140 C HA 0.739 5.200 4.460 0.001 0.000 0.316 140 C C -2.473 172.670 174.990 0.256 0.000 1.209 140 C CA -0.964 58.213 59.018 0.265 0.000 1.518 140 C CB 1.710 29.632 27.740 0.305 0.000 2.147 140 C HN 0.755 nan 8.230 nan 0.000 0.483 141 P HA 0.248 nan 4.420 nan 0.000 0.281 141 P C -0.032 177.417 177.300 0.249 0.000 1.249 141 P CA 0.441 63.633 63.100 0.154 0.000 0.810 141 P CB 0.664 32.423 31.700 0.098 0.000 1.008 142 N N 1.174 120.008 118.700 0.224 0.000 1.188 142 N HA -0.226 4.515 4.740 0.001 0.000 0.128 142 N C 0.693 176.675 175.510 0.787 0.000 0.759 142 N CA 1.052 54.380 53.050 0.462 0.000 0.905 142 N CB -1.345 37.414 38.487 0.453 0.000 1.156 142 N HN 0.583 nan 8.380 nan 0.000 0.553 143 Q N 1.515 121.650 119.800 0.558 0.000 2.188 143 Q HA 0.197 4.538 4.340 0.001 0.000 0.212 143 Q C -0.927 175.114 176.000 0.068 0.000 0.846 143 Q CA -0.021 55.919 55.803 0.228 0.000 0.989 143 Q CB -0.141 28.465 28.738 -0.220 0.000 1.114 143 Q HN 0.405 nan 8.270 nan 0.000 0.488 144 D N 3.941 124.433 120.400 0.154 0.000 2.472 144 D HA 0.028 4.669 4.640 0.001 0.000 0.248 144 D C -2.114 174.152 176.300 -0.057 0.000 1.174 144 D CA -0.694 53.340 54.000 0.057 0.000 0.883 144 D CB 0.671 41.525 40.800 0.089 0.000 1.149 144 D HN 0.110 nan 8.370 nan 0.000 0.488 145 P HA 0.039 nan 4.420 nan 0.000 0.281 145 P C 0.704 177.803 177.300 -0.336 0.000 1.249 145 P CA -0.677 62.245 63.100 -0.298 0.000 0.810 145 P CB 1.291 32.822 31.700 -0.282 0.000 1.008 146 L N 2.526 123.383 121.223 -0.610 0.000 1.994 146 L HA -0.176 4.164 4.340 0.001 0.000 0.208 146 L C 2.688 179.339 176.870 -0.364 0.000 1.071 146 L CA 2.053 56.528 54.840 -0.608 0.000 0.745 146 L CB -1.131 40.251 42.059 -1.128 0.000 0.892 146 L HN 0.436 nan 8.230 nan 0.000 0.431 147 Q N -1.145 118.442 119.800 -0.356 0.000 2.083 147 Q HA -0.115 4.225 4.340 0.001 0.000 0.198 147 Q C 1.959 177.867 176.000 -0.153 0.000 0.969 147 Q CA 1.340 57.015 55.803 -0.213 0.000 0.838 147 Q CB -0.386 28.239 28.738 -0.189 0.000 0.900 147 Q HN 0.631 nan 8.270 nan 0.000 0.436 148 G N -0.564 108.141 108.800 -0.159 0.000 2.509 148 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 148 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 148 G C 1.272 176.123 174.900 -0.083 0.000 1.124 148 G CA 1.359 46.394 45.100 -0.108 0.000 0.776 148 G HN 0.544 nan 8.290 nan 0.000 0.547 149 T N -3.811 110.688 114.554 -0.092 0.000 2.969 149 T HA 0.083 4.433 4.350 0.001 0.000 0.250 149 T C 2.010 176.681 174.700 -0.047 0.000 1.021 149 T CA 1.379 63.446 62.100 -0.054 0.000 1.003 149 T CB 0.312 69.158 68.868 -0.037 0.000 1.040 149 T HN 0.250 nan 8.240 nan 0.000 0.492 150 T N -2.610 111.903 114.554 -0.069 0.000 2.958 150 T HA 0.511 4.862 4.350 0.001 0.000 0.256 150 T C 1.986 176.657 174.700 -0.049 0.000 0.983 150 T CA 0.918 62.989 62.100 -0.047 0.000 0.924 150 T CB 0.023 68.865 68.868 -0.043 0.000 1.136 150 T HN 0.947 nan 8.240 nan 0.000 0.506 151 G N 1.751 110.511 108.800 -0.067 0.000 2.234 151 G HA2 -0.215 3.745 3.960 0.001 0.000 0.260 151 G HA3 -0.215 3.745 3.960 0.001 0.000 0.260 151 G C 0.005 174.875 174.900 -0.051 0.000 0.987 151 G CA 0.242 45.308 45.100 -0.055 0.000 0.625 151 G HN 0.666 nan 8.290 nan 0.000 0.532 152 L N 1.846 123.034 121.223 -0.058 0.000 2.416 152 L HA 0.330 4.670 4.340 0.001 0.000 0.272 152 L C 0.889 177.730 176.870 -0.048 0.000 1.161 152 L CA -0.811 54.012 54.840 -0.029 0.000 0.845 152 L CB 0.457 42.509 42.059 -0.011 0.000 1.119 152 L HN 0.005 nan 8.230 nan 0.000 0.464 153 I N 4.766 125.362 120.570 0.044 0.000 2.416 153 I HA 0.204 4.374 4.170 0.001 0.000 0.288 153 I C -1.886 174.245 176.117 0.023 0.000 1.051 153 I CA -2.640 58.678 61.300 0.029 0.000 1.375 153 I CB 0.451 38.525 38.000 0.123 0.000 1.407 153 I HN 0.311 nan 8.210 nan 0.000 0.516 154 P HA 0.252 nan 4.420 nan 0.000 0.276 154 P C 0.151 177.537 177.300 0.144 0.000 1.230 154 P CA -0.174 62.872 63.100 -0.089 0.000 0.776 154 P CB 1.769 33.176 31.700 -0.489 0.000 0.888 155 L N 1.755 123.161 121.223 0.304 0.000 2.586 155 L HA 0.327 4.668 4.340 0.001 0.000 0.204 155 L C 0.550 177.604 176.870 0.307 0.000 1.053 155 L CA 0.270 55.288 54.840 0.297 0.000 0.856 155 L CB 0.098 42.353 42.059 0.327 0.000 1.192 155 L HN 0.255 nan 8.230 nan 0.000 0.484 156 L N 0.445 121.900 121.223 0.386 0.000 2.470 156 L HA 0.779 5.119 4.340 0.001 0.000 0.268 156 L C -0.689 176.277 176.870 0.159 0.000 0.964 156 L CA -0.252 54.721 54.840 0.221 0.000 0.839 156 L CB 1.705 43.834 42.059 0.117 0.000 1.276 156 L HN -0.046 nan 8.230 nan 0.000 0.403 157 G N 5.259 113.956 108.800 -0.171 0.000 2.448 157 G HA2 0.686 4.646 3.960 0.001 0.000 0.324 157 G HA3 0.686 4.646 3.960 0.001 0.000 0.324 157 G C -1.377 173.319 174.900 -0.339 0.000 1.203 157 G CA -0.460 44.065 45.100 -0.959 0.000 0.954 157 G HN 0.394 nan 8.290 nan 0.000 0.480 158 I N 2.030 122.328 120.570 -0.453 0.000 2.411 158 I HA 0.228 4.399 4.170 0.001 0.000 0.284 158 I C -0.709 174.999 176.117 -0.680 0.000 1.012 158 I CA -1.424 59.640 61.300 -0.394 0.000 1.119 158 I CB 1.291 39.051 38.000 -0.399 0.000 1.261 158 I HN 0.380 nan 8.210 nan 0.000 0.448 159 D N 6.036 125.680 120.400 -1.261 0.000 2.371 159 D HA 0.179 4.819 4.640 0.001 0.000 0.256 159 D C 0.748 176.647 176.300 -0.668 0.000 1.193 159 D CA 0.086 53.036 54.000 -1.749 0.000 0.881 159 D CB 1.256 40.790 40.800 -2.109 0.000 1.143 159 D HN 0.380 nan 8.370 nan 0.000 0.473 160 V N 1.497 121.115 119.914 -0.493 0.000 3.085 160 V HA 0.366 4.487 4.120 0.001 0.000 0.345 160 V C 0.189 176.239 176.094 -0.073 0.000 1.397 160 V CA -1.050 61.197 62.300 -0.088 0.000 1.165 160 V CB -1.157 30.620 31.823 -0.077 0.000 1.153 160 V HN 0.280 nan 8.190 nan 0.000 0.495 161 W N 1.723 122.691 121.300 -0.552 0.000 2.231 161 W HA 0.238 4.898 4.660 0.001 0.000 0.341 161 W C 1.618 177.703 176.519 -0.722 0.000 1.298 161 W CA 0.424 57.386 57.345 -0.638 0.000 1.266 161 W CB 0.265 29.061 29.460 -1.108 0.000 1.172 161 W HN 0.298 nan 8.180 nan 0.000 0.568 162 E N 0.597 120.506 120.200 -0.485 0.000 2.160 162 E HA -0.286 4.065 4.350 0.001 0.000 0.195 162 E C 1.968 178.153 176.600 -0.691 0.000 0.991 162 E CA 1.647 57.567 56.400 -0.800 0.000 0.810 162 E CB -0.283 29.123 29.700 -0.490 0.000 0.742 162 E HN 0.645 nan 8.360 nan 0.000 0.466 163 H N -0.758 118.102 119.070 -0.350 0.000 2.521 163 H HA 0.136 4.693 4.556 0.001 0.000 0.286 163 H C 1.736 176.747 175.328 -0.528 0.000 1.034 163 H CA 0.791 56.593 56.048 -0.410 0.000 1.278 163 H CB -0.007 29.400 29.762 -0.593 0.000 1.386 163 H HN 0.106 nan 8.280 nan 0.000 0.567 164 A N 0.782 123.264 122.820 -0.563 0.000 2.167 164 A HA -0.036 4.284 4.320 0.001 0.000 0.214 164 A C 1.360 178.757 177.584 -0.311 0.000 1.151 164 A CA 0.881 52.691 52.037 -0.379 0.000 0.735 164 A CB -0.590 18.236 19.000 -0.290 0.000 0.802 164 A HN 0.783 nan 8.150 nan 0.000 0.467 165 Y N -7.826 112.245 120.300 -0.381 0.000 2.532 165 Y HA 0.309 4.859 4.550 0.001 0.000 0.282 165 Y C 1.493 177.374 175.900 -0.033 0.000 1.013 165 Y CA -0.422 57.480 58.100 -0.330 0.000 1.159 165 Y CB -0.222 37.715 38.460 -0.872 0.000 1.393 165 Y HN -0.020 nan 8.280 nan 0.000 0.580 166 Y N 2.001 122.077 120.300 -0.373 0.000 2.165 166 Y HA -0.177 4.373 4.550 0.001 0.000 0.286 166 Y C 2.082 177.954 175.900 -0.046 0.000 1.155 166 Y CA 2.297 60.280 58.100 -0.195 0.000 1.164 166 Y CB -0.218 38.072 38.460 -0.283 0.000 0.978 166 Y HN 0.222 nan 8.280 nan 0.000 0.513 167 L N -0.275 120.990 121.223 0.070 0.000 2.129 167 L HA -0.297 4.043 4.340 0.001 0.000 0.212 167 L C 2.499 179.326 176.870 -0.072 0.000 1.087 167 L CA 2.085 56.940 54.840 0.024 0.000 0.757 167 L CB -0.422 41.654 42.059 0.027 0.000 0.896 167 L HN 0.359 nan 8.230 nan 0.000 0.434 168 Q N -1.364 118.369 119.800 -0.112 0.000 2.287 168 Q HA -0.075 4.266 4.340 0.001 0.000 0.201 168 Q C 1.641 177.393 176.000 -0.413 0.000 0.946 168 Q CA 0.659 56.281 55.803 -0.301 0.000 0.868 168 Q CB 0.170 28.653 28.738 -0.425 0.000 0.967 168 Q HN 0.481 nan 8.270 nan 0.000 0.516 169 Y N 0.387 120.669 120.300 -0.029 0.000 2.449 169 Y HA 0.262 4.812 4.550 0.001 0.000 0.254 169 Y C 0.418 176.228 175.900 -0.150 0.000 1.140 169 Y CA -0.237 57.847 58.100 -0.027 0.000 1.272 169 Y CB 0.671 39.170 38.460 0.065 0.000 1.114 169 Y HN 0.022 nan 8.280 nan 0.000 0.525 170 K N 0.213 120.422 120.400 -0.318 0.000 1.939 170 K HA -0.330 3.990 4.320 0.001 0.000 0.165 170 K C 0.845 177.095 176.600 -0.582 0.000 1.508 170 K CA 1.529 57.246 56.287 -0.951 0.000 0.525 170 K CB -1.154 31.042 32.500 -0.507 0.000 0.615 170 K HN 0.409 nan 8.250 nan 0.000 0.888 171 N N 1.088 119.646 118.700 -0.237 0.000 2.550 171 N HA -0.053 4.687 4.740 0.001 0.000 0.186 171 N C 0.233 175.818 175.510 0.124 0.000 1.110 171 N CA 1.011 54.145 53.050 0.141 0.000 0.912 171 N CB 0.040 38.609 38.487 0.138 0.000 0.968 171 N HN 0.183 nan 8.380 nan 0.000 0.448 172 V N 2.067 122.019 119.914 0.063 0.000 2.096 172 V HA 0.162 4.282 4.120 0.001 0.000 0.259 172 V C 1.818 177.857 176.094 -0.092 0.000 1.420 172 V CA -0.389 61.919 62.300 0.014 0.000 1.336 172 V CB -0.275 31.571 31.823 0.038 0.000 1.394 172 V HN 0.233 nan 8.190 nan 0.000 0.494 173 R N 3.585 123.966 120.500 -0.198 0.000 2.105 173 R HA -0.140 4.200 4.340 0.001 0.000 0.239 173 R C -0.587 175.518 176.300 -0.324 0.000 1.135 173 R CA 1.810 57.602 56.100 -0.514 0.000 0.967 173 R CB -0.663 29.360 30.300 -0.462 0.000 0.861 173 R HN 0.488 nan 8.270 nan 0.000 0.442 174 P HA -0.100 nan 4.420 nan 0.000 0.219 174 P C 0.193 177.393 177.300 -0.167 0.000 1.146 174 P CA 1.255 64.261 63.100 -0.156 0.000 0.808 174 P CB -0.003 31.642 31.700 -0.092 0.000 0.779 175 D N -2.052 118.250 120.400 -0.163 0.000 2.144 175 D HA -0.169 4.471 4.640 0.001 0.000 0.200 175 D C 1.799 177.804 176.300 -0.492 0.000 0.978 175 D CA 0.959 54.859 54.000 -0.167 0.000 0.833 175 D CB -0.946 39.876 40.800 0.037 0.000 0.961 175 D HN 0.278 nan 8.370 nan 0.000 0.470 176 Y N 1.067 120.805 120.300 -0.936 0.000 2.145 176 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 176 Y C 2.083 177.643 175.900 -0.567 0.000 1.145 176 Y CA 1.196 58.617 58.100 -1.130 0.000 1.148 176 Y CB -0.158 37.757 38.460 -0.909 0.000 0.981 176 Y HN -0.098 nan 8.280 nan 0.000 0.507 177 L N 0.639 121.511 121.223 -0.585 0.000 2.046 177 L HA -0.234 4.107 4.340 0.001 0.000 0.208 177 L C 2.630 179.323 176.870 -0.296 0.000 1.077 177 L CA 1.880 56.381 54.840 -0.565 0.000 0.747 177 L CB -0.537 41.324 42.059 -0.331 0.000 0.896 177 L HN 0.231 nan 8.230 nan 0.000 0.432 178 K N 0.302 120.628 120.400 -0.123 0.000 2.032 178 K HA -0.209 4.112 4.320 0.001 0.000 0.209 178 K C 2.069 178.702 176.600 0.055 0.000 1.048 178 K CA 1.520 57.850 56.287 0.072 0.000 0.927 178 K CB -0.103 32.408 32.500 0.019 0.000 0.712 178 K HN 0.271 nan 8.250 nan 0.000 0.441 179 A N 1.087 123.858 122.820 -0.083 0.000 1.930 179 A HA -0.099 4.221 4.320 0.001 0.000 0.217 179 A C 2.094 179.615 177.584 -0.106 0.000 1.175 179 A CA 1.212 53.259 52.037 0.017 0.000 0.627 179 A CB -0.495 18.605 19.000 0.166 0.000 0.815 179 A HN 0.489 nan 8.150 nan 0.000 0.443 180 I N -1.715 118.661 120.570 -0.323 0.000 2.614 180 I HA -0.221 3.950 4.170 0.001 0.000 0.258 180 I C 1.849 177.752 176.117 -0.357 0.000 1.189 180 I CA 0.823 61.881 61.300 -0.404 0.000 1.462 180 I CB -0.087 37.502 38.000 -0.686 0.000 1.092 180 I HN 0.599 nan 8.210 nan 0.000 0.442 181 W N 0.790 121.992 121.300 -0.164 0.000 2.421 181 W HA -0.153 4.508 4.660 0.001 0.000 0.270 181 W C 2.179 178.671 176.519 -0.046 0.000 1.233 181 W CA 0.348 57.663 57.345 -0.050 0.000 1.226 181 W CB -0.524 28.939 29.460 0.006 0.000 1.121 181 W HN 0.148 nan 8.180 nan 0.000 0.579 182 N N 0.137 118.825 118.700 -0.020 0.000 2.459 182 N HA -0.091 4.650 4.740 0.001 0.000 0.181 182 N C 1.355 176.754 175.510 -0.185 0.000 1.046 182 N CA 1.704 54.625 53.050 -0.215 0.000 0.904 182 N CB -0.051 37.942 38.487 -0.823 0.000 0.964 182 N HN 0.233 nan 8.380 nan 0.000 0.444 183 V N -2.201 117.616 119.914 -0.162 0.000 3.253 183 V HA 0.322 4.442 4.120 0.001 0.000 0.320 183 V C 0.350 176.351 176.094 -0.156 0.000 1.442 183 V CA -0.496 61.726 62.300 -0.130 0.000 1.097 183 V CB 0.010 31.764 31.823 -0.114 0.000 1.008 183 V HN -0.168 nan 8.190 nan 0.000 0.463 184 I N 3.130 123.601 120.570 -0.165 0.000 2.618 184 I HA 0.216 4.386 4.170 0.001 0.000 0.284 184 I C 0.547 176.451 176.117 -0.354 0.000 1.146 184 I CA 0.447 61.533 61.300 -0.356 0.000 1.425 184 I CB 0.158 37.807 38.000 -0.583 0.000 1.383 184 I HN 0.289 nan 8.210 nan 0.000 0.562 185 N N 6.256 124.768 118.700 -0.313 0.000 2.719 185 N HA 0.047 4.788 4.740 0.001 0.000 0.243 185 N C 0.610 176.037 175.510 -0.138 0.000 1.104 185 N CA -0.221 52.746 53.050 -0.139 0.000 0.981 185 N CB 0.042 38.503 38.487 -0.044 0.000 1.290 185 N HN 0.453 nan 8.380 nan 0.000 0.513 186 W N 1.238 122.590 121.300 0.086 0.000 2.421 186 W HA -0.032 4.628 4.660 0.001 0.000 0.270 186 W C 2.001 178.561 176.519 0.069 0.000 1.233 186 W CA 0.086 57.483 57.345 0.087 0.000 1.226 186 W CB 0.272 29.771 29.460 0.065 0.000 1.121 186 W HN 0.573 nan 8.180 nan 0.000 0.579 187 E N 0.743 121.080 120.200 0.230 0.000 2.106 187 E HA -0.249 4.102 4.350 0.001 0.000 0.192 187 E C 2.063 178.745 176.600 0.137 0.000 0.984 187 E CA 1.119 57.617 56.400 0.163 0.000 0.806 187 E CB -0.437 29.333 29.700 0.117 0.000 0.750 187 E HN 0.294 nan 8.360 nan 0.000 0.458 188 N N 0.376 119.141 118.700 0.108 0.000 2.171 188 N HA -0.125 4.616 4.740 0.001 0.000 0.184 188 N C 1.970 177.549 175.510 0.115 0.000 1.021 188 N CA 1.276 54.381 53.050 0.092 0.000 0.854 188 N CB 0.116 38.642 38.487 0.066 0.000 0.994 188 N HN 0.051 nan 8.380 nan 0.000 0.426 189 V N 1.180 121.168 119.914 0.123 0.000 2.343 189 V HA -0.181 3.939 4.120 0.001 0.000 0.247 189 V C 2.405 178.652 176.094 0.255 0.000 1.051 189 V CA 1.941 64.350 62.300 0.182 0.000 1.036 189 V CB -1.088 30.844 31.823 0.182 0.000 0.654 189 V HN 0.380 nan 8.190 nan 0.000 0.451 190 T N -0.287 114.431 114.554 0.273 0.000 2.720 190 T HA -0.247 4.103 4.350 0.001 0.000 0.268 190 T C 1.821 176.647 174.700 0.211 0.000 1.037 190 T CA 1.902 64.154 62.100 0.254 0.000 1.144 190 T CB -0.274 68.717 68.868 0.205 0.000 0.864 190 T HN 0.606 nan 8.240 nan 0.000 0.444 191 E N 0.511 120.800 120.200 0.148 0.000 2.110 191 E HA -0.082 4.268 4.350 0.001 0.000 0.193 191 E C 2.585 179.229 176.600 0.073 0.000 0.988 191 E CA 0.752 57.209 56.400 0.094 0.000 0.804 191 E CB -0.068 29.677 29.700 0.075 0.000 0.745 191 E HN 0.396 nan 8.360 nan 0.000 0.458 192 R N -0.260 120.302 120.500 0.104 0.000 2.092 192 R HA -0.149 4.191 4.340 0.001 0.000 0.231 192 R C 2.268 178.602 176.300 0.056 0.000 1.119 192 R CA 1.335 57.483 56.100 0.080 0.000 0.970 192 R CB -0.334 30.036 30.300 0.117 0.000 0.864 192 R HN 0.301 nan 8.270 nan 0.000 0.440 193 Y N 0.843 121.136 120.300 -0.012 0.000 2.163 193 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 193 Y C 2.170 177.961 175.900 -0.181 0.000 1.136 193 Y CA 1.371 59.414 58.100 -0.096 0.000 1.147 193 Y CB 0.057 38.514 38.460 -0.005 0.000 0.987 193 Y HN -0.104 nan 8.280 nan 0.000 0.509 194 M N 0.269 119.754 119.600 -0.192 0.000 2.279 194 M HA -0.121 4.360 4.480 0.001 0.000 0.264 194 M C 2.310 178.445 176.300 -0.274 0.000 1.062 194 M CA 1.406 56.530 55.300 -0.294 0.000 1.099 194 M CB -1.604 30.949 32.600 -0.077 0.000 1.394 194 M HN 0.527 nan 8.290 nan 0.000 0.426 195 A N -1.093 121.614 122.820 -0.189 0.000 2.119 195 A HA -0.093 4.227 4.320 0.001 0.000 0.217 195 A C 2.278 179.740 177.584 -0.203 0.000 1.153 195 A CA 0.915 52.865 52.037 -0.146 0.000 0.692 195 A CB -0.890 18.064 19.000 -0.076 0.000 0.799 195 A HN 0.572 nan 8.150 nan 0.000 0.458 196 C N -0.621 118.467 119.300 -0.353 0.000 2.522 196 C HA 0.111 4.571 4.460 0.001 0.000 0.271 196 C C 1.791 176.539 174.990 -0.404 0.000 1.425 196 C CA 0.737 59.508 59.018 -0.412 0.000 1.751 196 C CB -1.100 26.125 27.740 -0.860 0.000 1.775 196 C HN 0.554 nan 8.230 nan 0.000 0.557 197 K N 0.234 120.389 120.400 -0.409 0.000 2.478 197 K HA 0.147 4.468 4.320 0.001 0.000 0.205 197 K C 0.300 176.804 176.600 -0.159 0.000 1.033 197 K CA 0.030 56.144 56.287 -0.287 0.000 1.091 197 K CB 0.459 32.719 32.500 -0.399 0.000 0.844 197 K HN 0.521 nan 8.250 nan 0.000 0.507 198 K N 0.000 120.320 120.400 -0.134 0.000 2.780 198 K HA 0.000 4.321 4.320 0.001 0.000 0.191 198 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 198 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543