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 1luw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKQ HAAYVNNLNV 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 0.000 176.445 176.600 -0.258 0.000 0.988 1 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 1 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 2 H N 1.092 120.166 119.070 0.005 0.000 2.562 2 H HA 0.332 4.889 4.556 0.000 0.000 0.352 2 H C -0.316 174.982 175.328 -0.050 0.000 1.125 2 H CA -0.121 55.926 56.048 -0.002 0.000 1.379 2 H CB 1.839 31.570 29.762 -0.050 0.000 1.464 2 H HN 0.439 nan 8.280 nan 0.000 0.563 3 S N 1.650 117.411 115.700 0.102 0.000 2.542 3 S HA 0.195 4.665 4.470 0.000 0.000 0.293 3 S C -0.433 174.183 174.600 0.028 0.000 1.089 3 S CA -0.797 57.423 58.200 0.034 0.000 0.961 3 S CB 2.102 65.332 63.200 0.049 0.000 1.062 3 S HN 0.362 nan 8.310 nan 0.000 0.483 4 L N 5.590 126.776 121.223 -0.061 0.000 2.369 4 L HA 0.381 4.721 4.340 0.000 0.000 0.279 4 L C -2.105 174.786 176.870 0.035 0.000 1.108 4 L CA -1.190 53.572 54.840 -0.131 0.000 0.852 4 L CB 0.005 41.918 42.059 -0.242 0.000 1.169 4 L HN 0.351 nan 8.230 nan 0.000 0.452 5 P HA 0.137 nan 4.420 nan 0.000 0.276 5 P C -0.950 176.457 177.300 0.178 0.000 1.230 5 P CA -0.441 62.775 63.100 0.193 0.000 0.776 5 P CB 0.761 32.631 31.700 0.284 0.000 0.888 6 D N 1.660 122.092 120.400 0.054 0.000 2.400 6 D HA 0.078 4.718 4.640 0.000 0.000 0.238 6 D C 0.556 176.704 176.300 -0.254 0.000 1.157 6 D CA 0.160 54.113 54.000 -0.078 0.000 0.889 6 D CB 0.443 41.187 40.800 -0.093 0.000 1.199 6 D HN 0.165 nan 8.370 nan 0.000 0.436 7 L N 3.078 123.959 121.223 -0.571 0.000 2.452 7 L HA 0.173 4.513 4.340 0.000 0.000 0.267 7 L C -1.310 175.201 176.870 -0.597 0.000 1.188 7 L CA -1.017 53.360 54.840 -0.770 0.000 0.821 7 L CB 0.192 41.634 42.059 -1.029 0.000 1.102 7 L HN 0.316 nan 8.230 nan 0.000 0.470 8 P HA 0.098 nan 4.420 nan 0.000 0.249 8 P C -1.578 175.536 177.300 -0.310 0.000 1.229 8 P CA 0.448 63.305 63.100 -0.405 0.000 0.788 8 P CB -0.014 31.544 31.700 -0.236 0.000 1.072 9 Y N -4.593 115.625 120.300 -0.137 0.000 2.788 9 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 9 Y C -0.847 174.936 175.900 -0.194 0.000 1.287 9 Y CA -1.935 56.090 58.100 -0.125 0.000 1.068 9 Y CB -0.050 38.370 38.460 -0.067 0.000 1.340 9 Y HN -0.399 nan 8.280 nan 0.000 0.449 10 D N 0.284 120.778 120.400 0.158 0.000 2.424 10 D HA 0.071 4.711 4.640 0.000 0.000 0.244 10 D C 0.471 176.859 176.300 0.147 0.000 1.134 10 D CA 0.374 54.391 54.000 0.029 0.000 0.881 10 D CB 0.435 41.257 40.800 0.037 0.000 1.191 10 D HN 0.620 nan 8.370 nan 0.000 0.445 11 Y N 1.617 121.948 120.300 0.051 0.000 2.241 11 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 11 Y C 2.231 178.166 175.900 0.060 0.000 1.166 11 Y CA 0.600 58.727 58.100 0.047 0.000 1.203 11 Y CB 0.292 38.760 38.460 0.014 0.000 0.977 11 Y HN 0.560 nan 8.280 nan 0.000 0.529 12 G N -1.453 107.464 108.800 0.195 0.000 3.337 12 G HA2 0.230 4.191 3.960 0.000 0.000 0.246 12 G HA3 0.230 4.191 3.960 0.000 0.000 0.246 12 G C 1.336 176.267 174.900 0.051 0.000 1.131 12 G CA 0.398 45.563 45.100 0.108 0.000 0.773 12 G HN 0.357 nan 8.290 nan 0.000 0.544 13 A N 0.087 122.927 122.820 0.034 0.000 2.209 13 A HA 0.262 4.582 4.320 0.000 0.000 0.212 13 A C 1.663 179.185 177.584 -0.104 0.000 1.158 13 A CA 0.652 52.662 52.037 -0.045 0.000 0.742 13 A CB -0.011 18.947 19.000 -0.071 0.000 0.790 13 A HN 0.283 nan 8.150 nan 0.000 0.472 14 L N 0.124 121.302 121.223 -0.076 0.000 2.667 14 L HA 0.209 4.549 4.340 0.000 0.000 0.232 14 L C 0.400 177.294 176.870 0.039 0.000 1.138 14 L CA -0.060 54.762 54.840 -0.029 0.000 0.921 14 L CB -0.327 41.715 42.059 -0.029 0.000 1.180 14 L HN 0.213 nan 8.230 nan 0.000 0.487 15 E N 1.512 121.707 120.200 -0.008 0.000 2.437 15 E HA 0.016 4.366 4.350 0.000 0.000 0.263 15 E C -1.393 175.074 176.600 -0.221 0.000 1.030 15 E CA -0.697 55.664 56.400 -0.065 0.000 0.934 15 E CB 0.639 30.314 29.700 -0.042 0.000 0.943 15 E HN 0.087 nan 8.360 nan 0.000 0.444 16 P HA 0.046 nan 4.420 nan 0.000 0.267 16 P C 0.635 177.847 177.300 -0.146 0.000 1.289 16 P CA 0.348 63.301 63.100 -0.245 0.000 0.866 16 P CB 0.363 31.933 31.700 -0.217 0.000 1.309 17 H N 1.125 120.276 119.070 0.135 0.000 2.290 17 H HA 0.035 4.591 4.556 0.000 0.000 0.298 17 H C 1.046 176.565 175.328 0.317 0.000 1.087 17 H CA 1.014 57.188 56.048 0.210 0.000 1.291 17 H CB -0.252 29.578 29.762 0.112 0.000 1.369 17 H HN 0.223 nan 8.280 nan 0.000 0.492 18 I N 2.766 123.533 120.570 0.328 0.000 2.439 18 I HA 0.057 4.227 4.170 0.000 0.000 0.285 18 I C -0.221 176.016 176.117 0.201 0.000 1.021 18 I CA -0.993 60.510 61.300 0.338 0.000 1.091 18 I CB 1.688 39.899 38.000 0.351 0.000 1.242 18 I HN 0.129 nan 8.210 nan 0.000 0.439 19 N N 5.265 124.058 118.700 0.155 0.000 2.424 19 N HA 0.236 4.976 4.740 0.000 0.000 0.257 19 N C 0.888 176.454 175.510 0.093 0.000 1.250 19 N CA -0.148 52.951 53.050 0.082 0.000 0.946 19 N CB 0.905 39.408 38.487 0.027 0.000 1.175 19 N HN 0.625 nan 8.380 nan 0.000 0.477 20 A N 0.008 122.869 122.820 0.068 0.000 1.902 20 A HA -0.241 4.079 4.320 0.000 0.000 0.217 20 A C 2.057 179.651 177.584 0.017 0.000 1.181 20 A CA 1.723 53.804 52.037 0.074 0.000 0.623 20 A CB -1.065 17.982 19.000 0.078 0.000 0.818 20 A HN 0.875 nan 8.150 nan 0.000 0.443 21 Q N -0.431 119.374 119.800 0.008 0.000 2.096 21 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 21 Q C 1.977 177.966 176.000 -0.018 0.000 0.982 21 Q CA 1.738 57.528 55.803 -0.021 0.000 0.850 21 Q CB -0.228 28.503 28.738 -0.011 0.000 0.901 21 Q HN 0.730 nan 8.270 nan 0.000 0.422 22 I N 0.132 120.724 120.570 0.036 0.000 2.202 22 I HA -0.290 3.880 4.170 0.000 0.000 0.242 22 I C 2.308 178.509 176.117 0.141 0.000 1.091 22 I CA 0.740 62.089 61.300 0.082 0.000 1.368 22 I CB -0.201 37.877 38.000 0.129 0.000 1.058 22 I HN 0.347 nan 8.210 nan 0.000 0.410 23 M N -0.110 119.574 119.600 0.140 0.000 2.117 23 M HA -0.255 4.225 4.480 0.000 0.000 0.262 23 M C 2.289 178.477 176.300 -0.186 0.000 1.065 23 M CA 1.739 57.126 55.300 0.146 0.000 1.114 23 M CB -1.328 31.387 32.600 0.191 0.000 1.361 23 M HN 0.321 nan 8.290 nan 0.000 0.408 24 Q N 0.450 119.939 119.800 -0.518 0.000 2.020 24 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 24 Q C 2.177 177.936 176.000 -0.401 0.000 0.982 24 Q CA 1.410 56.615 55.803 -0.996 0.000 0.838 24 Q CB -0.042 28.276 28.738 -0.700 0.000 0.899 24 Q HN 0.464 nan 8.270 nan 0.000 0.423 25 L N -0.537 120.581 121.223 -0.176 0.000 1.994 25 L HA -0.253 4.087 4.340 0.000 0.000 0.208 25 L C 2.579 179.455 176.870 0.011 0.000 1.071 25 L CA 1.831 56.621 54.840 -0.082 0.000 0.745 25 L CB -0.761 41.267 42.059 -0.053 0.000 0.892 25 L HN 0.484 nan 8.230 nan 0.000 0.431 26 H N -1.463 117.610 119.070 0.004 0.000 2.289 26 H HA -0.276 4.280 4.556 0.000 0.000 0.296 26 H C 2.447 177.937 175.328 0.270 0.000 1.091 26 H CA 1.980 58.129 56.048 0.168 0.000 1.274 26 H CB 0.135 30.174 29.762 0.461 0.000 1.364 26 H HN 0.381 nan 8.280 nan 0.000 0.490 27 H N -0.356 118.792 119.070 0.130 0.000 2.294 27 H HA -0.090 4.466 4.556 0.000 0.000 0.306 27 H C 2.549 177.902 175.328 0.042 0.000 1.065 27 H CA 1.616 57.691 56.048 0.044 0.000 1.343 27 H CB -0.007 29.623 29.762 -0.220 0.000 1.396 27 H HN 0.436 nan 8.280 nan 0.000 0.506 28 S N 0.091 115.702 115.700 -0.149 0.000 2.423 28 S HA -0.033 4.438 4.470 0.000 0.000 0.231 28 S C 1.774 176.272 174.600 -0.169 0.000 1.014 28 S CA 0.603 58.687 58.200 -0.195 0.000 0.965 28 S CB 0.153 63.319 63.200 -0.057 0.000 0.785 28 S HN 0.271 nan 8.310 nan 0.000 0.495 29 K N 0.623 120.940 120.400 -0.139 0.000 2.214 29 K HA 0.260 4.580 4.320 0.000 0.000 0.210 29 K C 2.554 179.019 176.600 -0.226 0.000 1.036 29 K CA 0.519 56.712 56.287 -0.156 0.000 0.958 29 K CB -0.858 31.562 32.500 -0.133 0.000 0.973 29 K HN 0.320 nan 8.250 nan 0.000 0.466 30 Q N 0.849 120.499 119.800 -0.251 0.000 1.948 30 Q HA -0.202 4.138 4.340 0.000 0.000 0.205 30 Q C 2.189 177.847 176.000 -0.569 0.000 0.992 30 Q CA 1.679 57.193 55.803 -0.483 0.000 0.849 30 Q CB -0.848 27.611 28.738 -0.466 0.000 0.918 30 Q HN 0.384 nan 8.270 nan 0.000 0.421 31 H N 0.883 119.746 119.070 -0.345 0.000 2.353 31 H HA -0.059 4.497 4.556 0.000 0.000 0.298 31 H C 1.877 177.126 175.328 -0.132 0.000 1.103 31 H CA 1.869 57.840 56.048 -0.128 0.000 1.293 31 H CB -0.326 29.549 29.762 0.188 0.000 1.372 31 H HN 0.282 nan 8.280 nan 0.000 0.501 32 A N 0.742 123.484 122.820 -0.131 0.000 1.940 32 A HA -0.105 4.215 4.320 0.000 0.000 0.219 32 A C 2.750 180.240 177.584 -0.156 0.000 1.176 32 A CA 2.131 54.049 52.037 -0.197 0.000 0.631 32 A CB -1.167 17.705 19.000 -0.212 0.000 0.814 32 A HN 0.588 nan 8.150 nan 0.000 0.446 33 A N -0.991 121.692 122.820 -0.228 0.000 1.845 33 A HA -0.092 4.228 4.320 0.000 0.000 0.215 33 A C 2.059 179.582 177.584 -0.102 0.000 1.195 33 A CA 1.459 53.372 52.037 -0.207 0.000 0.616 33 A CB -1.074 17.733 19.000 -0.321 0.000 0.832 33 A HN 0.630 nan 8.150 nan 0.000 0.443 34 Y N -0.098 120.183 120.300 -0.031 0.000 2.062 34 Y HA -0.300 4.250 4.550 0.000 0.000 0.276 34 Y C 2.622 178.500 175.900 -0.036 0.000 1.189 34 Y CA 1.172 59.256 58.100 -0.027 0.000 1.130 34 Y CB -0.673 37.769 38.460 -0.031 0.000 0.959 34 Y HN 0.132 nan 8.280 nan 0.000 0.499 35 V N 0.591 120.550 119.914 0.075 0.000 2.255 35 V HA -0.369 3.751 4.120 0.000 0.000 0.247 35 V C 1.680 177.743 176.094 -0.052 0.000 1.051 35 V CA 2.434 64.650 62.300 -0.140 0.000 1.018 35 V CB -0.849 30.821 31.823 -0.255 0.000 0.641 35 V HN 0.511 nan 8.190 nan 0.000 0.445 36 N N 0.369 119.049 118.700 -0.033 0.000 2.043 36 N HA -0.227 4.514 4.740 0.000 0.000 0.193 36 N C 1.678 177.209 175.510 0.035 0.000 1.037 36 N CA 1.844 54.890 53.050 -0.007 0.000 0.851 36 N CB -0.339 38.135 38.487 -0.023 0.000 1.027 36 N HN 0.604 nan 8.380 nan 0.000 0.422 37 N N 0.543 119.280 118.700 0.061 0.000 2.166 37 N HA -0.120 4.621 4.740 0.000 0.000 0.186 37 N C 1.795 177.373 175.510 0.114 0.000 1.019 37 N CA 0.379 53.490 53.050 0.103 0.000 0.856 37 N CB -0.054 38.527 38.487 0.158 0.000 0.993 37 N HN 0.133 nan 8.380 nan 0.000 0.426 38 L N 1.669 122.952 121.223 0.100 0.000 2.046 38 L HA -0.108 4.233 4.340 0.000 0.000 0.208 38 L C 1.545 178.484 176.870 0.115 0.000 1.077 38 L CA 1.729 56.619 54.840 0.083 0.000 0.747 38 L CB -0.705 41.350 42.059 -0.008 0.000 0.896 38 L HN 0.116 nan 8.230 nan 0.000 0.432 39 N N -0.467 118.304 118.700 0.118 0.000 2.166 39 N HA -0.138 4.602 4.740 0.000 0.000 0.186 39 N C 1.861 177.435 175.510 0.106 0.000 1.019 39 N CA 1.659 54.793 53.050 0.140 0.000 0.856 39 N CB -0.350 38.194 38.487 0.095 0.000 0.993 39 N HN 0.323 nan 8.380 nan 0.000 0.426 40 V N 0.670 120.637 119.914 0.089 0.000 2.453 40 V HA -0.142 3.978 4.120 0.000 0.000 0.247 40 V C 2.105 178.257 176.094 0.097 0.000 1.048 40 V CA 1.566 63.913 62.300 0.078 0.000 1.049 40 V CB -0.713 31.150 31.823 0.066 0.000 0.672 40 V HN 0.324 nan 8.190 nan 0.000 0.457 41 T N -0.635 113.992 114.554 0.120 0.000 2.812 41 T HA -0.150 4.200 4.350 0.000 0.000 0.264 41 T C 1.832 176.646 174.700 0.190 0.000 1.042 41 T CA 1.341 63.530 62.100 0.149 0.000 1.140 41 T CB -0.159 68.809 68.868 0.168 0.000 0.870 41 T HN 0.533 nan 8.240 nan 0.000 0.445 42 E N 0.607 120.914 120.200 0.177 0.000 2.077 42 E HA -0.162 4.189 4.350 0.000 0.000 0.193 42 E C 2.387 179.087 176.600 0.166 0.000 0.989 42 E CA 0.742 57.252 56.400 0.184 0.000 0.800 42 E CB -0.050 29.756 29.700 0.176 0.000 0.746 42 E HN 0.272 nan 8.360 nan 0.000 0.452 43 E N 1.493 121.768 120.200 0.124 0.000 2.058 43 E HA -0.196 4.154 4.350 0.000 0.000 0.194 43 E C 1.785 178.440 176.600 0.092 0.000 0.997 43 E CA 1.352 57.806 56.400 0.091 0.000 0.801 43 E CB 0.036 29.776 29.700 0.066 0.000 0.746 43 E HN 0.148 nan 8.360 nan 0.000 0.450 44 K N -0.898 119.556 120.400 0.091 0.000 2.148 44 K HA -0.144 4.177 4.320 0.000 0.000 0.204 44 K C 2.303 178.934 176.600 0.051 0.000 1.050 44 K CA 0.898 57.218 56.287 0.055 0.000 0.942 44 K CB -0.271 32.248 32.500 0.032 0.000 0.724 44 K HN 0.219 nan 8.250 nan 0.000 0.446 45 Y N 1.727 122.050 120.300 0.039 0.000 2.200 45 Y HA -0.293 4.257 4.550 0.000 0.000 0.290 45 Y C 2.754 178.673 175.900 0.031 0.000 1.137 45 Y CA 1.462 59.584 58.100 0.036 0.000 1.163 45 Y CB 0.137 38.623 38.460 0.043 0.000 0.988 45 Y HN 0.060 nan 8.280 nan 0.000 0.518 46 Q N 0.806 120.748 119.800 0.237 0.000 2.170 46 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 46 Q C 1.803 177.860 176.000 0.095 0.000 0.976 46 Q CA 1.933 57.827 55.803 0.151 0.000 0.858 46 Q CB -0.199 28.600 28.738 0.101 0.000 0.907 46 Q HN 0.480 nan 8.270 nan 0.000 0.433 47 E N -0.445 119.794 120.200 0.065 0.000 2.047 47 E HA -0.161 4.190 4.350 0.000 0.000 0.191 47 E C 1.881 178.488 176.600 0.011 0.000 0.987 47 E CA 1.049 57.466 56.400 0.029 0.000 0.799 47 E CB -0.269 29.439 29.700 0.015 0.000 0.752 47 E HN 0.482 nan 8.360 nan 0.000 0.449 48 A N 1.584 124.392 122.820 -0.021 0.000 1.883 48 A HA -0.191 4.129 4.320 0.000 0.000 0.217 48 A C 2.226 179.807 177.584 -0.005 0.000 1.186 48 A CA 1.252 53.253 52.037 -0.061 0.000 0.624 48 A CB -0.696 18.182 19.000 -0.203 0.000 0.822 48 A HN 0.210 nan 8.150 nan 0.000 0.444 49 L N -0.125 121.135 121.223 0.061 0.000 2.012 49 L HA -0.126 4.214 4.340 0.000 0.000 0.210 49 L C 2.747 179.653 176.870 0.061 0.000 1.073 49 L CA 2.340 57.242 54.840 0.102 0.000 0.748 49 L CB -0.955 41.209 42.059 0.174 0.000 0.891 49 L HN 0.375 nan 8.230 nan 0.000 0.431 50 A N -0.050 122.801 122.820 0.052 0.000 1.940 50 A HA -0.241 4.079 4.320 0.000 0.000 0.219 50 A C 1.953 179.551 177.584 0.024 0.000 1.176 50 A CA 2.112 54.170 52.037 0.036 0.000 0.631 50 A CB -0.641 18.378 19.000 0.032 0.000 0.814 50 A HN 0.679 nan 8.150 nan 0.000 0.446 51 K N -1.496 118.915 120.400 0.017 0.000 2.437 51 K HA 0.407 4.727 4.320 0.000 0.000 0.205 51 K C 0.773 177.378 176.600 0.008 0.000 1.026 51 K CA 0.354 56.647 56.287 0.010 0.000 1.153 51 K CB -0.298 32.203 32.500 0.003 0.000 0.863 51 K HN 0.681 nan 8.250 nan 0.000 0.502 52 G N 2.418 111.227 108.800 0.015 0.000 2.283 52 G HA2 -0.267 3.694 3.960 0.000 0.000 0.280 52 G HA3 -0.267 3.694 3.960 0.000 0.000 0.280 52 G C -0.635 174.268 174.900 0.005 0.000 1.029 52 G CA 0.521 45.630 45.100 0.016 0.000 0.840 52 G HN 0.569 nan 8.290 nan 0.000 0.505 53 D N 0.175 120.570 120.400 -0.008 0.000 2.453 53 D HA 0.405 5.045 4.640 0.000 0.000 0.223 53 D C 1.620 177.900 176.300 -0.033 0.000 1.183 53 D CA -0.182 53.804 54.000 -0.024 0.000 0.933 53 D CB 0.766 41.543 40.800 -0.039 0.000 1.038 53 D HN 0.036 nan 8.370 nan 0.000 0.513 54 V N 3.097 123.003 119.914 -0.013 0.000 2.427 54 V HA -0.196 3.924 4.120 0.000 0.000 0.248 54 V C 2.414 178.495 176.094 -0.022 0.000 1.051 54 V CA 1.653 63.951 62.300 -0.004 0.000 1.048 54 V CB -0.626 31.204 31.823 0.012 0.000 0.666 54 V HN 0.516 nan 8.190 nan 0.000 0.456 55 T N 0.706 115.245 114.554 -0.026 0.000 2.708 55 T HA -0.183 4.167 4.350 0.000 0.000 0.266 55 T C 2.133 176.798 174.700 -0.058 0.000 1.037 55 T CA 1.780 63.862 62.100 -0.030 0.000 1.146 55 T CB -0.454 68.400 68.868 -0.024 0.000 0.865 55 T HN 0.577 nan 8.240 nan 0.000 0.435 56 A N 1.391 124.160 122.820 -0.085 0.000 1.883 56 A HA -0.210 4.110 4.320 0.000 0.000 0.217 56 A C 2.296 179.731 177.584 -0.249 0.000 1.186 56 A CA 1.802 53.757 52.037 -0.137 0.000 0.624 56 A CB -0.796 18.123 19.000 -0.136 0.000 0.822 56 A HN 0.562 nan 8.150 nan 0.000 0.444 57 Q N -0.603 119.012 119.800 -0.308 0.000 2.077 57 Q HA -0.175 4.166 4.340 0.000 0.000 0.206 57 Q C 2.090 177.982 176.000 -0.180 0.000 0.989 57 Q CA 1.808 57.290 55.803 -0.535 0.000 0.853 57 Q CB -0.370 28.283 28.738 -0.142 0.000 0.907 57 Q HN 0.759 nan 8.270 nan 0.000 0.418 58 I N 0.293 120.839 120.570 -0.039 0.000 2.315 58 I HA -0.244 3.926 4.170 0.000 0.000 0.248 58 I C 2.368 178.495 176.117 0.016 0.000 1.117 58 I CA 0.828 62.147 61.300 0.031 0.000 1.404 58 I CB -0.381 37.634 38.000 0.025 0.000 1.071 58 I HN 0.166 nan 8.210 nan 0.000 0.419 59 A N 0.767 123.572 122.820 -0.026 0.000 1.972 59 A HA -0.109 4.211 4.320 0.000 0.000 0.219 59 A C 2.181 179.765 177.584 -0.001 0.000 1.169 59 A CA 1.236 53.263 52.037 -0.016 0.000 0.635 59 A CB -0.707 18.274 19.000 -0.032 0.000 0.810 59 A HN 0.420 nan 8.150 nan 0.000 0.446 60 L N -0.555 120.648 121.223 -0.032 0.000 2.610 60 L HA -0.104 4.236 4.340 0.000 0.000 0.232 60 L C 2.502 179.470 176.870 0.162 0.000 1.149 60 L CA 0.283 55.139 54.840 0.027 0.000 0.872 60 L CB -0.358 41.645 42.059 -0.094 0.000 0.992 60 L HN 0.492 nan 8.230 nan 0.000 0.447 61 Q N 0.312 120.211 119.800 0.165 0.000 2.050 61 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 61 Q C -0.322 175.764 176.000 0.143 0.000 0.980 61 Q CA 1.583 57.498 55.803 0.187 0.000 0.840 61 Q CB -0.956 27.868 28.738 0.144 0.000 0.898 61 Q HN 0.420 nan 8.270 nan 0.000 0.424 62 P HA -0.167 nan 4.420 nan 0.000 0.215 62 P C 0.782 178.173 177.300 0.152 0.000 1.153 62 P CA 1.863 65.024 63.100 0.100 0.000 0.853 62 P CB -0.063 31.665 31.700 0.047 0.000 0.788 63 A N -1.023 121.888 122.820 0.151 0.000 1.929 63 A HA -0.118 4.202 4.320 0.000 0.000 0.216 63 A C 2.178 179.903 177.584 0.235 0.000 1.176 63 A CA 1.128 53.289 52.037 0.206 0.000 0.628 63 A CB -1.552 17.544 19.000 0.159 0.000 0.816 63 A HN 0.177 nan 8.150 nan 0.000 0.444 64 L N -0.503 120.838 121.223 0.196 0.000 2.109 64 L HA -0.082 4.258 4.340 0.000 0.000 0.207 64 L C 2.420 179.360 176.870 0.115 0.000 1.086 64 L CA 2.166 57.100 54.840 0.157 0.000 0.760 64 L CB -0.225 41.928 42.059 0.157 0.000 0.910 64 L HN 0.442 nan 8.230 nan 0.000 0.437 65 K N -0.887 119.592 120.400 0.132 0.000 2.062 65 K HA -0.223 4.097 4.320 0.000 0.000 0.205 65 K C 2.105 178.784 176.600 0.132 0.000 1.051 65 K CA 1.593 57.940 56.287 0.100 0.000 0.941 65 K CB -0.319 32.245 32.500 0.106 0.000 0.719 65 K HN 0.318 nan 8.250 nan 0.000 0.440 66 F N 1.754 121.735 119.950 0.052 0.000 2.051 66 F HA -0.189 4.338 4.527 0.000 0.000 0.296 66 F C 1.583 177.374 175.800 -0.015 0.000 1.122 66 F CA 2.190 60.228 58.000 0.063 0.000 1.201 66 F CB -0.210 38.870 39.000 0.134 0.000 0.978 66 F HN 0.135 nan 8.300 nan 0.000 0.472 67 N N -0.259 118.495 118.700 0.090 0.000 2.216 67 N HA -0.044 4.696 4.740 0.000 0.000 0.183 67 N C 1.967 177.446 175.510 -0.052 0.000 1.017 67 N CA 1.034 54.091 53.050 0.011 0.000 0.861 67 N CB -0.614 38.002 38.487 0.214 0.000 0.986 67 N HN 0.418 nan 8.380 nan 0.000 0.428 68 G N 0.105 108.894 108.800 -0.019 0.000 2.402 68 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 68 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 68 G C 1.549 176.386 174.900 -0.105 0.000 1.162 68 G CA 0.842 45.912 45.100 -0.050 0.000 0.777 68 G HN 0.386 nan 8.290 nan 0.000 0.539 69 G N 0.777 109.488 108.800 -0.148 0.000 2.408 69 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 69 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 69 G C 1.762 176.465 174.900 -0.329 0.000 1.150 69 G CA 1.327 46.298 45.100 -0.215 0.000 0.776 69 G HN 0.569 nan 8.290 nan 0.000 0.542 70 G N 0.002 108.500 108.800 -0.504 0.000 2.440 70 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 70 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 70 G C 1.624 176.404 174.900 -0.200 0.000 1.154 70 G CA 1.428 46.075 45.100 -0.756 0.000 0.767 70 G HN 0.525 nan 8.290 nan 0.000 0.552 71 H N 0.816 119.784 119.070 -0.170 0.000 2.321 71 H HA 0.079 4.635 4.556 0.000 0.000 0.300 71 H C 2.528 177.830 175.328 -0.043 0.000 1.087 71 H CA 1.441 57.516 56.048 0.045 0.000 1.319 71 H CB -0.383 29.418 29.762 0.065 0.000 1.379 71 H HN 0.324 nan 8.280 nan 0.000 0.501 72 I N 0.333 120.752 120.570 -0.253 0.000 2.099 72 I HA -0.356 3.814 4.170 0.000 0.000 0.239 72 I C 2.148 178.063 176.117 -0.338 0.000 1.066 72 I CA 1.532 62.636 61.300 -0.327 0.000 1.324 72 I CB -0.350 37.480 38.000 -0.284 0.000 1.037 72 I HN 0.333 nan 8.210 nan 0.000 0.401 73 N N 0.277 118.711 118.700 -0.444 0.000 2.069 73 N HA -0.226 4.514 4.740 0.000 0.000 0.191 73 N C 1.832 176.935 175.510 -0.677 0.000 1.031 73 N CA 1.799 54.408 53.050 -0.734 0.000 0.852 73 N CB -0.807 36.861 38.487 -1.366 0.000 1.018 73 N HN 0.497 nan 8.380 nan 0.000 0.423 74 H N 0.008 118.781 119.070 -0.495 0.000 2.428 74 H HA 0.173 4.730 4.556 0.000 0.000 0.296 74 H C 2.129 176.979 175.328 -0.797 0.000 1.062 74 H CA 1.181 56.814 56.048 -0.691 0.000 1.350 74 H CB -0.039 29.141 29.762 -0.970 0.000 1.403 74 H HN 0.120 nan 8.280 nan 0.000 0.533 75 S N 0.085 115.642 115.700 -0.238 0.000 2.382 75 S HA -0.120 4.350 4.470 0.000 0.000 0.228 75 S C 2.129 176.731 174.600 0.003 0.000 1.027 75 S CA 1.179 59.416 58.200 0.063 0.000 0.991 75 S CB -0.142 63.081 63.200 0.039 0.000 0.823 75 S HN 0.324 nan 8.310 nan 0.000 0.469 76 I N 0.168 120.706 120.570 -0.053 0.000 2.286 76 I HA -0.117 4.053 4.170 0.000 0.000 0.245 76 I C 2.120 178.296 176.117 0.099 0.000 1.104 76 I CA 0.888 62.222 61.300 0.056 0.000 1.397 76 I CB -0.333 37.742 38.000 0.126 0.000 1.072 76 I HN 0.188 nan 8.210 nan 0.000 0.417 77 F N 1.370 121.207 119.950 -0.188 0.000 2.091 77 F HA -0.254 4.273 4.527 0.000 0.000 0.299 77 F C 2.114 177.917 175.800 0.005 0.000 1.103 77 F CA 1.449 59.351 58.000 -0.164 0.000 1.228 77 F CB -0.747 38.076 39.000 -0.295 0.000 0.984 77 F HN 0.060 nan 8.300 nan 0.000 0.477 78 W N 0.184 121.551 121.300 0.113 0.000 2.335 78 W HA -0.270 4.391 4.660 0.000 0.000 0.311 78 W C 2.750 179.277 176.519 0.014 0.000 1.213 78 W CA 1.386 58.736 57.345 0.008 0.000 1.274 78 W CB -1.333 28.137 29.460 0.018 0.000 1.148 78 W HN 0.106 nan 8.180 nan 0.000 0.498 79 T N -1.732 112.967 114.554 0.242 0.000 2.915 79 T HA -0.146 4.204 4.350 0.000 0.000 0.269 79 T C 1.371 176.133 174.700 0.104 0.000 1.071 79 T CA 1.356 63.552 62.100 0.159 0.000 1.132 79 T CB -0.568 68.375 68.868 0.125 0.000 0.878 79 T HN 0.006 nan 8.240 nan 0.000 0.479 80 N N 1.103 119.833 118.700 0.050 0.000 2.515 80 N HA 0.208 4.948 4.740 0.000 0.000 0.185 80 N C 0.194 175.636 175.510 -0.113 0.000 1.109 80 N CA 0.330 53.360 53.050 -0.034 0.000 0.903 80 N CB -0.190 38.278 38.487 -0.031 0.000 0.969 80 N HN 0.533 nan 8.380 nan 0.000 0.450 81 L N -0.983 120.214 121.223 -0.044 0.000 2.322 81 L HA 0.568 4.908 4.340 0.000 0.000 0.269 81 L C 0.195 177.072 176.870 0.011 0.000 1.012 81 L CA -0.644 54.148 54.840 -0.080 0.000 0.815 81 L CB 2.004 43.991 42.059 -0.120 0.000 1.295 81 L HN -0.231 nan 8.230 nan 0.000 0.438 82 S N 0.145 115.760 115.700 -0.141 0.000 2.552 82 S HA 0.470 4.940 4.470 0.000 0.000 0.272 82 S C -2.508 171.977 174.600 -0.192 0.000 1.150 82 S CA -0.807 57.307 58.200 -0.143 0.000 0.849 82 S CB 2.008 65.204 63.200 -0.005 0.000 1.113 82 S HN 0.303 nan 8.310 nan 0.000 0.458 83 P HA 0.084 nan 4.420 nan 0.000 0.217 83 P C 0.371 177.659 177.300 -0.021 0.000 1.151 83 P CA 0.920 63.955 63.100 -0.109 0.000 0.828 83 P CB -0.034 31.613 31.700 -0.088 0.000 0.788 84 N N -0.805 117.893 118.700 -0.003 0.000 2.268 84 N HA 0.095 4.836 4.740 0.000 0.000 0.204 84 N C 1.151 176.686 175.510 0.043 0.000 1.124 84 N CA -0.085 52.982 53.050 0.028 0.000 0.838 84 N CB 0.311 38.819 38.487 0.035 0.000 0.994 84 N HN 0.108 nan 8.380 nan 0.000 0.489 85 G N 0.552 109.366 108.800 0.023 0.000 2.468 85 G HA2 0.464 4.425 3.960 0.000 0.000 0.264 85 G HA3 0.464 4.425 3.960 0.000 0.000 0.264 85 G C 0.588 175.543 174.900 0.091 0.000 1.460 85 G CA 0.411 45.536 45.100 0.041 0.000 1.060 85 G HN 0.349 nan 8.290 nan 0.000 0.543 86 G N -2.774 106.113 108.800 0.145 0.000 2.548 86 G HA2 0.477 4.437 3.960 0.000 0.000 0.208 86 G HA3 0.477 4.437 3.960 0.000 0.000 0.208 86 G C 0.981 176.109 174.900 0.381 0.000 1.308 86 G CA 0.488 45.731 45.100 0.237 0.000 0.924 86 G HN 2.724 nan 8.290 nan 0.000 0.540 87 G N -0.830 108.134 108.800 0.272 0.000 2.564 87 G HA2 0.181 4.141 3.960 0.000 0.000 0.273 87 G HA3 0.181 4.141 3.960 0.000 0.000 0.273 87 G C -0.029 174.879 174.900 0.013 0.000 1.242 87 G CA 1.467 46.647 45.100 0.133 0.000 0.951 87 G HN 1.824 nan 8.290 nan 0.000 0.564 88 E N 0.816 120.765 120.200 -0.419 0.000 2.369 88 E HA 0.576 4.926 4.350 0.000 0.000 0.270 88 E C -2.502 173.449 176.600 -1.081 0.000 0.909 88 E CA -1.737 53.939 56.400 -1.207 0.000 0.775 88 E CB 2.734 31.578 29.700 -1.426 0.000 1.270 88 E HN 0.536 nan 8.360 nan 0.000 0.445 89 P HA 0.205 nan 4.420 nan 0.000 0.279 89 P C -0.865 176.142 177.300 -0.488 0.000 1.282 89 P CA -0.292 62.360 63.100 -0.746 0.000 0.788 89 P CB 1.320 32.568 31.700 -0.754 0.000 1.139 90 K N -1.487 118.747 120.400 -0.276 0.000 2.047 90 K HA 0.563 4.883 4.320 0.000 0.000 0.244 90 K C 0.496 177.003 176.600 -0.155 0.000 1.048 90 K CA -0.462 55.700 56.287 -0.207 0.000 0.871 90 K CB 0.161 32.578 32.500 -0.138 0.000 1.445 90 K HN 0.707 nan 8.250 nan 0.000 0.514 91 G N 1.139 109.875 108.800 -0.107 0.000 2.582 91 G HA2 -0.368 3.592 3.960 0.000 0.000 0.300 91 G HA3 -0.368 3.592 3.960 0.000 0.000 0.300 91 G C 0.699 175.550 174.900 -0.082 0.000 1.300 91 G CA 0.911 45.968 45.100 -0.071 0.000 0.959 91 G HN 0.744 nan 8.290 nan 0.000 0.548 92 E N -0.659 119.519 120.200 -0.038 0.000 2.049 92 E HA -0.181 4.170 4.350 0.000 0.000 0.198 92 E C 2.650 179.150 176.600 -0.167 0.000 1.007 92 E CA 1.467 57.857 56.400 -0.016 0.000 0.809 92 E CB -0.181 29.598 29.700 0.131 0.000 0.749 92 E HN 0.410 nan 8.360 nan 0.000 0.450 93 L N 1.265 122.278 121.223 -0.349 0.000 2.010 93 L HA -0.231 4.109 4.340 0.000 0.000 0.219 93 L C 2.290 178.913 176.870 -0.410 0.000 1.077 93 L CA 1.618 56.048 54.840 -0.684 0.000 0.773 93 L CB -0.680 41.070 42.059 -0.514 0.000 0.892 93 L HN 0.183 nan 8.230 nan 0.000 0.436 94 L N -0.071 120.967 121.223 -0.308 0.000 2.083 94 L HA -0.203 4.137 4.340 0.000 0.000 0.209 94 L C 2.566 179.337 176.870 -0.165 0.000 1.083 94 L CA 2.271 56.947 54.840 -0.274 0.000 0.752 94 L CB -0.973 40.912 42.059 -0.289 0.000 0.899 94 L HN 0.686 nan 8.230 nan 0.000 0.433 95 E N -0.414 119.708 120.200 -0.130 0.000 2.106 95 E HA -0.194 4.156 4.350 0.000 0.000 0.192 95 E C 1.961 178.539 176.600 -0.038 0.000 0.984 95 E CA 1.092 57.454 56.400 -0.064 0.000 0.806 95 E CB -0.243 29.433 29.700 -0.040 0.000 0.750 95 E HN 0.531 nan 8.360 nan 0.000 0.458 96 A N 1.705 124.484 122.820 -0.069 0.000 1.877 96 A HA -0.109 4.212 4.320 0.000 0.000 0.216 96 A C 2.266 179.847 177.584 -0.005 0.000 1.186 96 A CA 1.356 53.389 52.037 -0.006 0.000 0.620 96 A CB -0.644 18.324 19.000 -0.053 0.000 0.822 96 A HN 0.341 nan 8.150 nan 0.000 0.443 97 I N -0.497 120.043 120.570 -0.050 0.000 2.127 97 I HA -0.305 3.865 4.170 0.000 0.000 0.241 97 I C 2.544 178.734 176.117 0.122 0.000 1.075 97 I CA 1.806 63.142 61.300 0.060 0.000 1.334 97 I CB -0.353 37.601 38.000 -0.078 0.000 1.040 97 I HN 0.318 nan 8.210 nan 0.000 0.405 98 K N 0.276 120.709 120.400 0.055 0.000 2.032 98 K HA -0.237 4.083 4.320 0.000 0.000 0.209 98 K C 2.285 178.911 176.600 0.044 0.000 1.048 98 K CA 1.468 57.794 56.287 0.065 0.000 0.927 98 K CB -0.267 32.247 32.500 0.023 0.000 0.712 98 K HN 0.222 nan 8.250 nan 0.000 0.441 99 R N 1.040 121.552 120.500 0.021 0.000 2.081 99 R HA -0.161 4.179 4.340 0.000 0.000 0.235 99 R C 1.364 177.636 176.300 -0.046 0.000 1.131 99 R CA 1.970 58.079 56.100 0.015 0.000 0.960 99 R CB -0.001 30.335 30.300 0.060 0.000 0.856 99 R HN 0.180 nan 8.270 nan 0.000 0.436 100 D N -0.975 119.349 120.400 -0.127 0.000 2.213 100 D HA -0.074 4.566 4.640 0.000 0.000 0.205 100 D C 0.913 176.836 176.300 -0.628 0.000 0.961 100 D CA 1.130 54.870 54.000 -0.434 0.000 0.853 100 D CB 0.197 40.617 40.800 -0.635 0.000 0.967 100 D HN 0.304 nan 8.370 nan 0.000 0.496 101 F N -1.050 118.960 119.950 0.100 0.000 2.746 101 F HA 0.335 4.862 4.527 0.000 0.000 0.320 101 F C 1.714 177.555 175.800 0.068 0.000 1.097 101 F CA 0.010 58.072 58.000 0.104 0.000 1.195 101 F CB 1.504 40.618 39.000 0.190 0.000 1.056 101 F HN 0.014 nan 8.300 nan 0.000 0.562 102 G N 0.736 109.632 108.800 0.159 0.000 4.240 102 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 102 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 102 G C 0.306 175.270 174.900 0.107 0.000 1.712 102 G CA 0.003 45.167 45.100 0.106 0.000 1.374 102 G HN 0.526 nan 8.290 nan 0.000 0.631 103 S N -0.779 114.999 115.700 0.130 0.000 2.874 103 S HA 0.755 5.225 4.470 0.000 0.000 0.318 103 S C 0.613 175.327 174.600 0.191 0.000 1.109 103 S CA 0.397 58.671 58.200 0.122 0.000 0.878 103 S CB 1.498 64.744 63.200 0.076 0.000 1.307 103 S HN 1.168 nan 8.310 nan 0.000 0.592 104 F N 1.490 121.441 119.950 0.001 0.000 2.270 104 F HA 0.155 4.682 4.527 0.000 0.000 0.295 104 F C 1.533 177.329 175.800 -0.008 0.000 1.087 104 F CA 1.279 59.277 58.000 -0.003 0.000 1.365 104 F CB -0.453 38.481 39.000 -0.111 0.000 1.056 104 F HN 0.518 nan 8.300 nan 0.000 0.506 105 D N 0.326 120.655 120.400 -0.118 0.000 2.183 105 D HA -0.118 4.522 4.640 0.000 0.000 0.203 105 D C 2.058 178.205 176.300 -0.257 0.000 0.969 105 D CA 0.958 54.789 54.000 -0.282 0.000 0.842 105 D CB -0.237 40.480 40.800 -0.138 0.000 0.957 105 D HN 0.341 nan 8.370 nan 0.000 0.484 106 K N 0.041 120.379 120.400 -0.103 0.000 2.097 106 K HA -0.089 4.231 4.320 0.000 0.000 0.205 106 K C 2.036 178.571 176.600 -0.108 0.000 1.050 106 K CA 0.505 56.758 56.287 -0.057 0.000 0.938 106 K CB -0.211 32.324 32.500 0.058 0.000 0.718 106 K HN 0.128 nan 8.250 nan 0.000 0.442 107 F N 2.427 122.246 119.950 -0.220 0.000 2.075 107 F HA -0.237 4.290 4.527 0.000 0.000 0.297 107 F C 1.881 177.411 175.800 -0.449 0.000 1.113 107 F CA 1.539 59.322 58.000 -0.361 0.000 1.218 107 F CB -0.002 38.852 39.000 -0.243 0.000 0.984 107 F HN -0.176 nan 8.300 nan 0.000 0.472 108 K N 0.233 120.026 120.400 -1.013 0.000 2.044 108 K HA -0.277 4.043 4.320 0.000 0.000 0.210 108 K C 2.094 178.328 176.600 -0.609 0.000 1.049 108 K CA 2.155 57.740 56.287 -1.170 0.000 0.927 108 K CB -0.481 31.151 32.500 -1.447 0.000 0.713 108 K HN 0.417 nan 8.250 nan 0.000 0.443 109 E N 0.898 120.826 120.200 -0.453 0.000 2.085 109 E HA -0.230 4.121 4.350 0.000 0.000 0.194 109 E C 1.845 178.306 176.600 -0.232 0.000 0.994 109 E CA 1.563 57.804 56.400 -0.264 0.000 0.801 109 E CB 0.177 29.762 29.700 -0.191 0.000 0.743 109 E HN 0.092 nan 8.360 nan 0.000 0.453 110 K N 0.106 120.331 120.400 -0.293 0.000 2.001 110 K HA -0.129 4.191 4.320 0.000 0.000 0.208 110 K C 1.923 178.365 176.600 -0.263 0.000 1.048 110 K CA 0.779 56.919 56.287 -0.245 0.000 0.932 110 K CB -0.384 31.951 32.500 -0.275 0.000 0.715 110 K HN 0.062 nan 8.250 nan 0.000 0.437 111 L N 0.967 121.937 121.223 -0.423 0.000 2.131 111 L HA -0.155 4.185 4.340 0.000 0.000 0.210 111 L C 1.696 178.476 176.870 -0.150 0.000 1.092 111 L CA 1.934 56.597 54.840 -0.295 0.000 0.759 111 L CB -0.875 40.933 42.059 -0.418 0.000 0.903 111 L HN 0.207 nan 8.230 nan 0.000 0.435 112 T N -0.334 114.158 114.554 -0.105 0.000 2.777 112 T HA -0.114 4.237 4.350 0.000 0.000 0.266 112 T C 1.880 176.530 174.700 -0.083 0.000 1.040 112 T CA 1.321 63.389 62.100 -0.053 0.000 1.141 112 T CB -0.402 68.464 68.868 -0.003 0.000 0.868 112 T HN 0.513 nan 8.240 nan 0.000 0.444 113 A N 1.206 123.974 122.820 -0.087 0.000 1.969 113 A HA 0.247 4.567 4.320 0.000 0.000 0.218 113 A C 2.578 180.130 177.584 -0.053 0.000 1.169 113 A CA 1.643 53.641 52.037 -0.065 0.000 0.635 113 A CB -0.899 18.065 19.000 -0.059 0.000 0.810 113 A HN 0.492 nan 8.150 nan 0.000 0.445 114 A N -0.535 122.250 122.820 -0.058 0.000 1.930 114 A HA -0.021 4.299 4.320 0.000 0.000 0.217 114 A C 2.417 179.983 177.584 -0.031 0.000 1.175 114 A CA 1.969 53.989 52.037 -0.028 0.000 0.627 114 A CB -0.656 18.336 19.000 -0.015 0.000 0.815 114 A HN 0.445 nan 8.150 nan 0.000 0.443 115 S N -0.514 115.145 115.700 -0.067 0.000 2.371 115 S HA -0.074 4.396 4.470 0.000 0.000 0.224 115 S C 1.813 176.369 174.600 -0.073 0.000 1.029 115 S CA 1.224 59.373 58.200 -0.085 0.000 0.978 115 S CB -0.330 62.778 63.200 -0.153 0.000 0.833 115 S HN 0.301 nan 8.310 nan 0.000 0.466 116 V N 1.846 121.714 119.914 -0.077 0.000 2.626 116 V HA -0.079 4.041 4.120 0.000 0.000 0.252 116 V C 2.440 178.510 176.094 -0.040 0.000 1.067 116 V CA 1.720 63.981 62.300 -0.066 0.000 1.081 116 V CB -1.231 30.551 31.823 -0.068 0.000 0.686 116 V HN 0.597 nan 8.190 nan 0.000 0.468 117 G N -0.347 108.434 108.800 -0.032 0.000 2.679 117 G HA2 -0.055 3.905 3.960 0.000 0.000 0.212 117 G HA3 -0.055 3.905 3.960 0.000 0.000 0.212 117 G C 0.693 175.585 174.900 -0.012 0.000 1.137 117 G CA 0.100 45.189 45.100 -0.018 0.000 0.787 117 G HN 0.387 nan 8.290 nan 0.000 0.534 118 V N 1.478 121.383 119.914 -0.015 0.000 2.450 118 V HA 0.045 4.165 4.120 0.000 0.000 0.281 118 V C 0.199 176.275 176.094 -0.029 0.000 1.019 118 V CA 0.220 62.511 62.300 -0.015 0.000 1.062 118 V CB 0.801 32.613 31.823 -0.018 0.000 0.979 118 V HN 0.376 nan 8.190 nan 0.000 0.477 119 Q N 4.323 124.105 119.800 -0.030 0.000 2.377 119 Q HA 0.532 4.872 4.340 0.000 0.000 0.249 119 Q C 0.844 176.802 176.000 -0.069 0.000 1.005 119 Q CA 0.555 56.335 55.803 -0.038 0.000 0.912 119 Q CB 1.266 29.988 28.738 -0.027 0.000 1.223 119 Q HN 1.087 nan 8.270 nan 0.000 0.459 120 G N 2.048 110.792 108.800 -0.094 0.000 2.466 120 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 120 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 120 G C -0.575 174.171 174.900 -0.257 0.000 1.237 120 G CA -0.701 44.303 45.100 -0.160 0.000 0.954 120 G HN 0.499 nan 8.290 nan 0.000 0.580 121 S N 0.539 115.976 115.700 -0.437 0.000 2.562 121 S HA 0.786 5.256 4.470 0.000 0.000 0.275 121 S C 0.707 175.004 174.600 -0.506 0.000 1.281 121 S CA 0.863 58.567 58.200 -0.827 0.000 1.045 121 S CB 1.109 63.272 63.200 -1.729 0.000 0.962 121 S HN 2.204 nan 8.310 nan 0.000 0.503 122 G N 0.784 109.377 108.800 -0.345 0.000 2.325 122 G HA2 0.459 4.419 3.960 0.000 0.000 0.295 122 G HA3 0.459 4.419 3.960 0.000 0.000 0.295 122 G C -2.596 172.422 174.900 0.196 0.000 1.274 122 G CA -0.869 44.314 45.100 0.138 0.000 0.857 122 G HN 0.546 nan 8.290 nan 0.000 0.499 123 W N -0.833 120.495 121.300 0.047 0.000 3.031 123 W HA 0.676 5.336 4.660 0.000 0.000 0.337 123 W C 0.249 176.660 176.519 -0.180 0.000 1.187 123 W CA -0.251 57.007 57.345 -0.145 0.000 1.166 123 W CB 2.353 31.674 29.460 -0.233 0.000 1.437 123 W HN 0.932 nan 8.180 nan 0.000 0.551 124 G N 0.793 109.520 108.800 -0.123 0.000 2.416 124 G HA2 0.621 4.581 3.960 0.000 0.000 0.324 124 G HA3 0.621 4.581 3.960 0.000 0.000 0.324 124 G C -2.167 172.594 174.900 -0.232 0.000 1.194 124 G CA -0.514 44.527 45.100 -0.098 0.000 0.922 124 G HN 0.416 nan 8.290 nan 0.000 0.467 125 W N 1.390 122.756 121.300 0.110 0.000 2.915 125 W HA 0.521 5.181 4.660 0.000 0.000 0.337 125 W C -0.673 175.945 176.519 0.165 0.000 1.102 125 W CA -0.942 56.480 57.345 0.127 0.000 1.224 125 W CB 2.507 32.024 29.460 0.094 0.000 1.416 125 W HN 0.457 nan 8.180 nan 0.000 0.503 126 L N 3.647 125.190 121.223 0.534 0.000 2.280 126 L HA 0.925 5.265 4.340 0.000 0.000 0.287 126 L C -0.082 177.087 176.870 0.497 0.000 1.023 126 L CA 0.088 55.242 54.840 0.523 0.000 0.819 126 L CB 0.432 42.862 42.059 0.619 0.000 1.212 126 L HN 0.450 nan 8.230 nan 0.000 0.420 127 G N 3.159 112.216 108.800 0.428 0.000 2.816 127 G HA2 0.521 4.481 3.960 0.000 0.000 0.288 127 G HA3 0.521 4.481 3.960 0.000 0.000 0.288 127 G C -1.893 173.239 174.900 0.387 0.000 1.334 127 G CA -0.565 44.738 45.100 0.339 0.000 0.978 127 G HN 0.422 nan 8.290 nan 0.000 0.493 128 F N 1.221 121.269 119.950 0.163 0.000 2.444 128 F HA 0.499 5.027 4.527 0.000 0.000 0.342 128 F C -0.145 175.704 175.800 0.082 0.000 1.121 128 F CA -1.548 56.540 58.000 0.146 0.000 0.997 128 F CB 1.935 41.002 39.000 0.111 0.000 1.130 128 F HN 0.317 nan 8.300 nan 0.000 0.454 129 N N 5.974 124.315 118.700 -0.599 0.000 2.469 129 N HA 0.122 4.862 4.740 0.000 0.000 0.239 129 N C 0.643 175.773 175.510 -0.634 0.000 1.053 129 N CA 0.088 52.888 53.050 -0.417 0.000 0.937 129 N CB 0.845 39.183 38.487 -0.249 0.000 1.163 129 N HN 0.751 nan 8.380 nan 0.000 0.509 130 K N 2.146 122.358 120.400 -0.314 0.000 2.147 130 K HA -0.142 4.178 4.320 0.000 0.000 0.205 130 K C 0.702 177.235 176.600 -0.112 0.000 1.049 130 K CA 1.434 57.642 56.287 -0.132 0.000 0.936 130 K CB 0.344 32.861 32.500 0.028 0.000 0.722 130 K HN 0.484 nan 8.250 nan 0.000 0.446 131 E N 0.119 120.253 120.200 -0.109 0.000 2.285 131 E HA -0.031 4.320 4.350 0.000 0.000 0.194 131 E C 1.454 178.013 176.600 -0.068 0.000 0.997 131 E CA 0.701 57.061 56.400 -0.067 0.000 0.845 131 E CB 0.195 29.866 29.700 -0.048 0.000 0.782 131 E HN 0.155 nan 8.360 nan 0.000 0.491 132 R N -0.862 119.571 120.500 -0.112 0.000 2.290 132 R HA 0.179 4.519 4.340 0.000 0.000 0.197 132 R C 0.931 177.210 176.300 -0.035 0.000 0.913 132 R CA 0.534 56.601 56.100 -0.054 0.000 1.040 132 R CB 0.553 30.823 30.300 -0.050 0.000 0.992 132 R HN 0.234 nan 8.270 nan 0.000 0.500 133 G N 1.100 109.790 108.800 -0.183 0.000 2.166 133 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 133 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 133 G C -0.231 174.502 174.900 -0.278 0.000 0.986 133 G CA 0.914 45.915 45.100 -0.165 0.000 0.683 133 G HN 0.465 nan 8.290 nan 0.000 0.527 134 H N -1.828 117.063 119.070 -0.298 0.000 2.908 134 H HA 0.734 5.290 4.556 0.000 0.000 0.350 134 H C 0.716 175.935 175.328 -0.181 0.000 1.217 134 H CA -0.935 55.053 56.048 -0.101 0.000 1.168 134 H CB 1.030 30.741 29.762 -0.084 0.000 1.891 134 H HN 0.133 nan 8.280 nan 0.000 0.566 135 L N 0.529 121.901 121.223 0.248 0.000 2.479 135 L HA 0.362 4.702 4.340 0.000 0.000 0.248 135 L C -0.257 176.743 176.870 0.215 0.000 1.205 135 L CA 0.021 55.050 54.840 0.314 0.000 0.817 135 L CB 0.559 42.857 42.059 0.399 0.000 1.162 135 L HN 0.508 nan 8.230 nan 0.000 0.486 136 Q N 0.454 120.496 119.800 0.403 0.000 2.503 136 Q HA 0.466 4.806 4.340 0.000 0.000 0.268 136 Q C -1.784 174.499 176.000 0.472 0.000 0.982 136 Q CA -0.495 55.548 55.803 0.401 0.000 0.907 136 Q CB 2.426 31.275 28.738 0.186 0.000 1.467 136 Q HN 0.459 nan 8.270 nan 0.000 0.394 137 I N 2.075 122.906 120.570 0.435 0.000 2.377 137 I HA 0.831 5.001 4.170 0.000 0.000 0.293 137 I C -0.336 175.913 176.117 0.219 0.000 0.987 137 I CA -0.517 60.956 61.300 0.288 0.000 1.185 137 I CB 1.714 39.788 38.000 0.123 0.000 1.341 137 I HN 0.675 nan 8.210 nan 0.000 0.455 138 A N 4.675 127.636 122.820 0.235 0.000 2.566 138 A HA 0.957 5.278 4.320 0.000 0.000 0.292 138 A C -1.371 176.364 177.584 0.251 0.000 1.112 138 A CA -0.628 51.532 52.037 0.204 0.000 0.707 138 A CB 1.860 20.965 19.000 0.175 0.000 1.302 138 A HN 0.762 nan 8.150 nan 0.000 0.409 139 A N -0.299 122.643 122.820 0.204 0.000 2.365 139 A HA 0.682 5.002 4.320 0.000 0.000 0.318 139 A C -0.726 176.997 177.584 0.231 0.000 1.091 139 A CA -0.412 51.756 52.037 0.217 0.000 0.763 139 A CB 0.881 19.955 19.000 0.124 0.000 1.248 139 A HN 1.283 nan 8.150 nan 0.000 0.442 140 C N 3.214 122.697 119.300 0.306 0.000 2.498 140 C HA 0.747 5.207 4.460 0.000 0.000 0.316 140 C C -2.378 172.759 174.990 0.247 0.000 1.209 140 C CA -0.993 58.177 59.018 0.254 0.000 1.518 140 C CB 1.686 29.592 27.740 0.276 0.000 2.147 140 C HN 0.758 nan 8.230 nan 0.000 0.483 141 P HA 0.197 nan 4.420 nan 0.000 0.274 141 P C 0.011 177.448 177.300 0.229 0.000 1.231 141 P CA 0.538 63.724 63.100 0.143 0.000 0.790 141 P CB 0.621 32.372 31.700 0.086 0.000 0.951 142 N N 0.475 119.285 118.700 0.183 0.000 1.211 142 N HA -0.272 4.469 4.740 0.000 0.000 0.135 142 N C 0.740 176.725 175.510 0.792 0.000 0.603 142 N CA 1.390 54.668 53.050 0.379 0.000 0.964 142 N CB -1.208 37.514 38.487 0.391 0.000 1.307 142 N HN 0.559 nan 8.380 nan 0.000 0.501 143 Q N 0.985 121.140 119.800 0.591 0.000 2.179 143 Q HA 0.192 4.532 4.340 0.000 0.000 0.213 143 Q C -1.167 174.874 176.000 0.070 0.000 0.833 143 Q CA 0.170 56.130 55.803 0.262 0.000 0.990 143 Q CB 0.125 28.740 28.738 -0.205 0.000 1.132 143 Q HN 0.407 nan 8.270 nan 0.000 0.493 144 D N 3.951 124.439 120.400 0.146 0.000 2.451 144 D HA 0.014 4.654 4.640 0.000 0.000 0.254 144 D C -2.100 174.165 176.300 -0.059 0.000 1.204 144 D CA -0.725 53.305 54.000 0.050 0.000 0.896 144 D CB 0.603 41.452 40.800 0.082 0.000 1.136 144 D HN 0.115 nan 8.370 nan 0.000 0.499 145 P HA -0.032 nan 4.420 nan 0.000 0.271 145 P C 0.850 177.939 177.300 -0.350 0.000 1.218 145 P CA -0.612 62.308 63.100 -0.299 0.000 0.780 145 P CB 1.173 32.704 31.700 -0.282 0.000 0.901 146 L N 2.875 123.711 121.223 -0.646 0.000 1.970 146 L HA -0.207 4.133 4.340 0.000 0.000 0.212 146 L C 2.824 179.461 176.870 -0.387 0.000 1.071 146 L CA 2.104 56.545 54.840 -0.665 0.000 0.751 146 L CB -1.244 40.071 42.059 -1.240 0.000 0.889 146 L HN 0.455 nan 8.230 nan 0.000 0.432 147 Q N -1.191 118.385 119.800 -0.373 0.000 2.079 147 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 147 Q C 1.993 177.896 176.000 -0.161 0.000 0.974 147 Q CA 1.523 57.191 55.803 -0.225 0.000 0.840 147 Q CB -0.453 28.166 28.738 -0.198 0.000 0.898 147 Q HN 0.648 nan 8.270 nan 0.000 0.430 148 G N -0.557 108.143 108.800 -0.166 0.000 2.443 148 G HA2 -0.236 3.725 3.960 0.000 0.000 0.219 148 G HA3 -0.236 3.725 3.960 0.000 0.000 0.219 148 G C 1.347 176.195 174.900 -0.087 0.000 1.131 148 G CA 1.406 46.437 45.100 -0.115 0.000 0.775 148 G HN 0.553 nan 8.290 nan 0.000 0.547 149 T N -3.607 110.889 114.554 -0.096 0.000 2.990 149 T HA 0.110 4.460 4.350 0.000 0.000 0.250 149 T C 1.934 176.603 174.700 -0.052 0.000 1.041 149 T CA 1.421 63.486 62.100 -0.059 0.000 1.010 149 T CB 0.340 69.184 68.868 -0.040 0.000 1.003 149 T HN 0.287 nan 8.240 nan 0.000 0.499 150 T N -3.226 111.282 114.554 -0.075 0.000 2.969 150 T HA 0.529 4.880 4.350 0.000 0.000 0.258 150 T C 1.957 176.622 174.700 -0.058 0.000 0.962 150 T CA 0.885 62.952 62.100 -0.056 0.000 0.903 150 T CB 0.101 68.937 68.868 -0.053 0.000 1.177 150 T HN 0.904 nan 8.240 nan 0.000 0.511 151 G N 1.899 110.653 108.800 -0.077 0.000 2.268 151 G HA2 -0.213 3.747 3.960 0.000 0.000 0.240 151 G HA3 -0.213 3.747 3.960 0.000 0.000 0.240 151 G C 0.048 174.908 174.900 -0.067 0.000 1.010 151 G CA 0.115 45.176 45.100 -0.065 0.000 0.618 151 G HN 0.679 nan 8.290 nan 0.000 0.516 152 L N 1.825 123.004 121.223 -0.073 0.000 2.483 152 L HA 0.314 4.654 4.340 0.000 0.000 0.275 152 L C 0.865 177.693 176.870 -0.070 0.000 1.220 152 L CA -0.485 54.324 54.840 -0.053 0.000 0.833 152 L CB 0.265 42.304 42.059 -0.034 0.000 1.102 152 L HN 0.027 nan 8.230 nan 0.000 0.490 153 I N 3.782 124.360 120.570 0.014 0.000 2.325 153 I HA 0.235 4.406 4.170 0.000 0.000 0.291 153 I C -1.907 174.219 176.117 0.015 0.000 1.019 153 I CA -2.521 58.788 61.300 0.015 0.000 1.302 153 I CB 0.850 38.920 38.000 0.118 0.000 1.401 153 I HN 0.296 nan 8.210 nan 0.000 0.485 154 P HA 0.168 nan 4.420 nan 0.000 0.271 154 P C 0.147 177.532 177.300 0.141 0.000 1.220 154 P CA 0.029 63.055 63.100 -0.123 0.000 0.768 154 P CB 1.580 32.972 31.700 -0.513 0.000 0.848 155 L N 2.648 124.059 121.223 0.314 0.000 2.588 155 L HA 0.369 4.709 4.340 0.000 0.000 0.194 155 L C 1.041 178.113 176.870 0.336 0.000 1.070 155 L CA 0.232 55.261 54.840 0.315 0.000 0.852 155 L CB 0.157 42.430 42.059 0.356 0.000 1.199 155 L HN 0.290 nan 8.230 nan 0.000 0.486 156 L N 0.486 121.959 121.223 0.416 0.000 2.410 156 L HA 0.744 5.084 4.340 0.000 0.000 0.270 156 L C -1.096 175.915 176.870 0.234 0.000 0.983 156 L CA -0.429 54.578 54.840 0.277 0.000 0.822 156 L CB 2.115 44.303 42.059 0.215 0.000 1.285 156 L HN 0.045 nan 8.230 nan 0.000 0.409 157 G N 4.802 113.551 108.800 -0.085 0.000 2.542 157 G HA2 0.677 4.637 3.960 0.000 0.000 0.311 157 G HA3 0.677 4.637 3.960 0.000 0.000 0.311 157 G C -1.295 173.416 174.900 -0.316 0.000 1.298 157 G CA -0.438 44.152 45.100 -0.849 0.000 0.973 157 G HN 0.520 nan 8.290 nan 0.000 0.487 158 I N 1.936 122.238 120.570 -0.448 0.000 2.466 158 I HA 0.142 4.312 4.170 0.000 0.000 0.279 158 I C -0.909 174.830 176.117 -0.629 0.000 1.033 158 I CA -0.740 60.333 61.300 -0.378 0.000 1.123 158 I CB 1.867 39.639 38.000 -0.381 0.000 1.237 158 I HN 0.335 nan 8.210 nan 0.000 0.460 159 D N 6.000 125.619 120.400 -1.301 0.000 2.363 159 D HA 0.061 4.701 4.640 0.000 0.000 0.263 159 D C 0.797 176.671 176.300 -0.709 0.000 1.258 159 D CA 0.126 52.995 54.000 -1.885 0.000 0.907 159 D CB 1.273 40.603 40.800 -2.450 0.000 1.107 159 D HN 0.361 nan 8.370 nan 0.000 0.495 160 V N 1.765 121.395 119.914 -0.474 0.000 3.177 160 V HA 0.357 4.477 4.120 0.000 0.000 0.342 160 V C 0.336 176.418 176.094 -0.019 0.000 1.379 160 V CA -1.032 61.227 62.300 -0.069 0.000 1.191 160 V CB -1.137 30.664 31.823 -0.036 0.000 1.167 160 V HN 0.263 nan 8.190 nan 0.000 0.471 161 W N 1.587 122.574 121.300 -0.521 0.000 2.158 161 W HA 0.324 4.984 4.660 0.000 0.000 0.339 161 W C 1.608 177.732 176.519 -0.659 0.000 1.294 161 W CA 0.072 57.090 57.345 -0.545 0.000 1.231 161 W CB 0.481 29.438 29.460 -0.838 0.000 1.143 161 W HN 0.252 nan 8.180 nan 0.000 0.571 162 E N 0.411 120.396 120.200 -0.359 0.000 2.204 162 E HA -0.278 4.073 4.350 0.000 0.000 0.195 162 E C 1.904 178.125 176.600 -0.632 0.000 0.990 162 E CA 1.528 57.520 56.400 -0.680 0.000 0.821 162 E CB -0.291 29.143 29.700 -0.444 0.000 0.750 162 E HN 0.637 nan 8.360 nan 0.000 0.477 163 H N -0.560 118.360 119.070 -0.249 0.000 2.545 163 H HA 0.146 4.703 4.556 0.000 0.000 0.282 163 H C 1.644 176.748 175.328 -0.374 0.000 1.020 163 H CA 0.785 56.691 56.048 -0.237 0.000 1.243 163 H CB 0.030 29.716 29.762 -0.127 0.000 1.377 163 H HN 0.101 nan 8.280 nan 0.000 0.581 164 A N 0.448 122.944 122.820 -0.540 0.000 2.208 164 A HA 0.031 4.351 4.320 0.000 0.000 0.209 164 A C 1.162 178.520 177.584 -0.376 0.000 1.161 164 A CA 0.657 52.430 52.037 -0.441 0.000 0.782 164 A CB -0.556 18.173 19.000 -0.450 0.000 0.816 164 A HN 0.798 nan 8.150 nan 0.000 0.477 165 Y N -8.237 111.851 120.300 -0.353 0.000 2.690 165 Y HA 0.214 4.765 4.550 0.000 0.000 0.306 165 Y C 1.382 177.280 175.900 -0.004 0.000 0.927 165 Y CA -0.354 57.581 58.100 -0.274 0.000 1.039 165 Y CB -0.277 37.715 38.460 -0.780 0.000 1.437 165 Y HN -0.053 nan 8.280 nan 0.000 0.585 166 Y N 2.154 122.196 120.300 -0.430 0.000 2.139 166 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 166 Y C 2.150 178.029 175.900 -0.035 0.000 1.179 166 Y CA 2.579 60.575 58.100 -0.172 0.000 1.161 166 Y CB -0.254 38.047 38.460 -0.265 0.000 0.970 166 Y HN 0.286 nan 8.280 nan 0.000 0.511 167 L N -0.515 120.748 121.223 0.067 0.000 2.127 167 L HA -0.277 4.063 4.340 0.000 0.000 0.211 167 L C 2.495 179.336 176.870 -0.048 0.000 1.089 167 L CA 1.972 56.825 54.840 0.021 0.000 0.757 167 L CB -0.372 41.700 42.059 0.022 0.000 0.899 167 L HN 0.357 nan 8.230 nan 0.000 0.434 168 Q N -1.328 118.444 119.800 -0.047 0.000 2.388 168 Q HA -0.074 4.267 4.340 0.000 0.000 0.204 168 Q C 1.652 177.451 176.000 -0.335 0.000 0.946 168 Q CA 0.572 56.251 55.803 -0.206 0.000 0.880 168 Q CB 0.133 28.727 28.738 -0.239 0.000 0.997 168 Q HN 0.431 nan 8.270 nan 0.000 0.552 169 Y N 0.583 120.899 120.300 0.026 0.000 2.457 169 Y HA 0.197 4.747 4.550 0.000 0.000 0.263 169 Y C 0.457 176.308 175.900 -0.081 0.000 1.164 169 Y CA -0.119 57.990 58.100 0.015 0.000 1.274 169 Y CB 0.506 39.011 38.460 0.074 0.000 1.097 169 Y HN 0.047 nan 8.280 nan 0.000 0.523 170 K N 0.047 120.347 120.400 -0.165 0.000 1.882 170 K HA -0.373 3.948 4.320 0.000 0.000 0.199 170 K C 1.005 177.316 176.600 -0.482 0.000 1.562 170 K CA 1.944 57.799 56.287 -0.720 0.000 0.515 170 K CB -1.389 30.837 32.500 -0.457 0.000 0.682 170 K HN 0.514 nan 8.250 nan 0.000 0.843 171 N N -0.013 118.505 118.700 -0.305 0.000 2.309 171 N HA -0.043 4.697 4.740 0.000 0.000 0.182 171 N C 0.219 175.811 175.510 0.136 0.000 1.018 171 N CA 0.966 54.086 53.050 0.117 0.000 0.876 171 N CB -0.066 38.492 38.487 0.119 0.000 0.972 171 N HN 0.175 nan 8.380 nan 0.000 0.434 172 V N 1.652 121.603 119.914 0.061 0.000 2.180 172 V HA 0.040 4.160 4.120 0.000 0.000 0.238 172 V C 1.722 177.769 176.094 -0.079 0.000 1.337 172 V CA 0.061 62.376 62.300 0.024 0.000 1.338 172 V CB -0.764 31.088 31.823 0.048 0.000 1.431 172 V HN 0.368 nan 8.190 nan 0.000 0.498 173 R N 4.094 124.484 120.500 -0.183 0.000 2.105 173 R HA -0.130 4.210 4.340 0.000 0.000 0.239 173 R C -0.544 175.569 176.300 -0.312 0.000 1.135 173 R CA 1.610 57.416 56.100 -0.490 0.000 0.967 173 R CB -0.713 29.353 30.300 -0.390 0.000 0.861 173 R HN 0.501 nan 8.270 nan 0.000 0.442 174 P HA -0.124 nan 4.420 nan 0.000 0.216 174 P C 0.275 177.483 177.300 -0.153 0.000 1.150 174 P CA 1.365 64.382 63.100 -0.138 0.000 0.837 174 P CB -0.010 31.645 31.700 -0.075 0.000 0.786 175 D N -2.247 118.069 120.400 -0.140 0.000 2.178 175 D HA -0.166 4.474 4.640 0.000 0.000 0.202 175 D C 1.807 177.831 176.300 -0.460 0.000 0.974 175 D CA 0.921 54.843 54.000 -0.130 0.000 0.841 175 D CB -0.881 39.979 40.800 0.100 0.000 0.953 175 D HN 0.277 nan 8.370 nan 0.000 0.478 176 Y N 0.771 120.571 120.300 -0.833 0.000 2.145 176 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 176 Y C 2.002 177.546 175.900 -0.593 0.000 1.145 176 Y CA 1.132 58.600 58.100 -1.054 0.000 1.148 176 Y CB -0.144 37.783 38.460 -0.888 0.000 0.981 176 Y HN -0.118 nan 8.280 nan 0.000 0.507 177 L N 0.901 121.734 121.223 -0.650 0.000 2.141 177 L HA -0.170 4.170 4.340 0.000 0.000 0.209 177 L C 2.547 179.171 176.870 -0.410 0.000 1.094 177 L CA 1.715 56.153 54.840 -0.671 0.000 0.763 177 L CB -0.515 41.288 42.059 -0.428 0.000 0.908 177 L HN 0.161 nan 8.230 nan 0.000 0.437 178 K N -0.159 120.144 120.400 -0.163 0.000 2.097 178 K HA -0.158 4.162 4.320 0.000 0.000 0.205 178 K C 2.098 178.724 176.600 0.043 0.000 1.050 178 K CA 1.192 57.527 56.287 0.081 0.000 0.938 178 K CB -0.061 32.462 32.500 0.039 0.000 0.718 178 K HN 0.286 nan 8.250 nan 0.000 0.442 179 A N 1.231 123.982 122.820 -0.115 0.000 1.898 179 A HA -0.114 4.207 4.320 0.000 0.000 0.216 179 A C 2.052 179.538 177.584 -0.164 0.000 1.181 179 A CA 1.169 53.184 52.037 -0.037 0.000 0.620 179 A CB -0.488 18.532 19.000 0.035 0.000 0.819 179 A HN 0.453 nan 8.150 nan 0.000 0.442 180 I N -1.665 118.670 120.570 -0.392 0.000 2.756 180 I HA -0.223 3.947 4.170 0.000 0.000 0.262 180 I C 1.841 177.703 176.117 -0.424 0.000 1.225 180 I CA 0.747 61.773 61.300 -0.457 0.000 1.472 180 I CB -0.089 37.484 38.000 -0.711 0.000 1.094 180 I HN 0.604 nan 8.210 nan 0.000 0.454 181 W N 0.812 122.008 121.300 -0.174 0.000 2.392 181 W HA -0.154 4.506 4.660 0.000 0.000 0.279 181 W C 2.120 178.602 176.519 -0.060 0.000 1.225 181 W CA 0.374 57.681 57.345 -0.062 0.000 1.233 181 W CB -0.452 29.005 29.460 -0.004 0.000 1.122 181 W HN 0.152 nan 8.180 nan 0.000 0.561 182 N N 0.230 118.905 118.700 -0.042 0.000 2.512 182 N HA -0.079 4.661 4.740 0.000 0.000 0.183 182 N C 1.183 176.586 175.510 -0.178 0.000 1.073 182 N CA 1.538 54.467 53.050 -0.201 0.000 0.911 182 N CB 0.003 38.056 38.487 -0.723 0.000 0.964 182 N HN 0.232 nan 8.380 nan 0.000 0.447 183 V N -2.268 117.549 119.914 -0.162 0.000 3.166 183 V HA 0.326 4.447 4.120 0.000 0.000 0.332 183 V C 0.288 176.282 176.094 -0.167 0.000 1.434 183 V CA -0.552 61.673 62.300 -0.126 0.000 1.121 183 V CB -0.031 31.729 31.823 -0.106 0.000 1.062 183 V HN -0.172 nan 8.190 nan 0.000 0.489 184 I N 2.907 123.359 120.570 -0.197 0.000 2.648 184 I HA 0.229 4.399 4.170 0.000 0.000 0.284 184 I C 0.557 176.433 176.117 -0.402 0.000 1.153 184 I CA 0.540 61.596 61.300 -0.406 0.000 1.426 184 I CB 0.350 37.940 38.000 -0.684 0.000 1.381 184 I HN 0.305 nan 8.210 nan 0.000 0.571 185 N N 6.046 124.545 118.700 -0.335 0.000 2.918 185 N HA 0.063 4.803 4.740 0.000 0.000 0.247 185 N C 0.647 176.065 175.510 -0.153 0.000 1.117 185 N CA -0.327 52.632 53.050 -0.152 0.000 1.005 185 N CB 0.059 38.523 38.487 -0.038 0.000 1.297 185 N HN 0.465 nan 8.380 nan 0.000 0.513 186 W N 1.193 122.542 121.300 0.083 0.000 2.364 186 W HA -0.083 4.578 4.660 0.000 0.000 0.281 186 W C 2.010 178.559 176.519 0.051 0.000 1.219 186 W CA 0.250 57.637 57.345 0.070 0.000 1.220 186 W CB 0.248 29.730 29.460 0.037 0.000 1.127 186 W HN 0.553 nan 8.180 nan 0.000 0.556 187 E N 0.678 121.009 120.200 0.219 0.000 2.077 187 E HA -0.268 4.082 4.350 0.000 0.000 0.193 187 E C 2.145 178.820 176.600 0.125 0.000 0.989 187 E CA 1.298 57.788 56.400 0.150 0.000 0.800 187 E CB -0.407 29.358 29.700 0.109 0.000 0.746 187 E HN 0.255 nan 8.360 nan 0.000 0.452 188 N N 0.275 119.037 118.700 0.104 0.000 2.250 188 N HA -0.109 4.631 4.740 0.000 0.000 0.181 188 N C 1.896 177.476 175.510 0.117 0.000 1.017 188 N CA 1.000 54.106 53.050 0.094 0.000 0.866 188 N CB 0.146 38.678 38.487 0.075 0.000 0.985 188 N HN 0.048 nan 8.380 nan 0.000 0.429 189 V N 1.132 121.125 119.914 0.132 0.000 2.343 189 V HA -0.165 3.955 4.120 0.000 0.000 0.247 189 V C 2.411 178.643 176.094 0.230 0.000 1.051 189 V CA 1.950 64.362 62.300 0.188 0.000 1.036 189 V CB -1.076 30.879 31.823 0.220 0.000 0.654 189 V HN 0.367 nan 8.190 nan 0.000 0.451 190 T N -0.254 114.438 114.554 0.229 0.000 2.684 190 T HA -0.226 4.124 4.350 0.000 0.000 0.267 190 T C 1.813 176.622 174.700 0.181 0.000 1.036 190 T CA 1.826 64.043 62.100 0.195 0.000 1.148 190 T CB -0.297 68.660 68.868 0.148 0.000 0.863 190 T HN 0.599 nan 8.240 nan 0.000 0.436 191 E N 0.819 121.099 120.200 0.134 0.000 2.070 191 E HA -0.197 4.153 4.350 0.000 0.000 0.197 191 E C 2.537 179.188 176.600 0.084 0.000 1.004 191 E CA 1.145 57.601 56.400 0.093 0.000 0.805 191 E CB -0.176 29.570 29.700 0.076 0.000 0.744 191 E HN 0.420 nan 8.360 nan 0.000 0.451 192 R N -0.416 120.150 120.500 0.110 0.000 2.115 192 R HA -0.154 4.186 4.340 0.000 0.000 0.230 192 R C 2.280 178.627 176.300 0.078 0.000 1.111 192 R CA 1.337 57.493 56.100 0.092 0.000 0.976 192 R CB -0.330 30.045 30.300 0.125 0.000 0.870 192 R HN 0.306 nan 8.270 nan 0.000 0.445 193 Y N 0.828 121.118 120.300 -0.018 0.000 2.133 193 Y HA -0.175 4.376 4.550 0.000 0.000 0.287 193 Y C 2.162 177.941 175.900 -0.202 0.000 1.134 193 Y CA 1.394 59.421 58.100 -0.122 0.000 1.133 193 Y CB 0.020 38.444 38.460 -0.060 0.000 0.987 193 Y HN -0.131 nan 8.280 nan 0.000 0.502 194 M N 0.425 120.006 119.600 -0.032 0.000 2.358 194 M HA -0.156 4.325 4.480 0.000 0.000 0.264 194 M C 2.325 178.513 176.300 -0.186 0.000 1.064 194 M CA 1.382 56.597 55.300 -0.142 0.000 1.093 194 M CB -1.795 30.813 32.600 0.013 0.000 1.401 194 M HN 0.541 nan 8.290 nan 0.000 0.440 195 A N 0.135 122.877 122.820 -0.130 0.000 1.873 195 A HA -0.172 4.148 4.320 0.000 0.000 0.215 195 A C 2.354 179.847 177.584 -0.151 0.000 1.186 195 A CA 1.923 53.899 52.037 -0.102 0.000 0.616 195 A CB -1.043 17.930 19.000 -0.046 0.000 0.823 195 A HN 0.704 nan 8.150 nan 0.000 0.442 196 C N -1.888 117.277 119.300 -0.225 0.000 2.696 196 C HA 0.376 4.836 4.460 0.000 0.000 0.264 196 C C 1.954 176.724 174.990 -0.367 0.000 1.288 196 C CA 0.272 59.165 59.018 -0.209 0.000 1.717 196 C CB -1.186 26.498 27.740 -0.093 0.000 1.893 196 C HN 0.519 nan 8.230 nan 0.000 0.577 197 K N 1.489 121.521 120.400 -0.614 0.000 2.589 197 K HA 0.077 4.397 4.320 0.000 0.000 0.192 197 K C 0.532 176.951 176.600 -0.302 0.000 1.029 197 K CA 0.490 56.372 56.287 -0.675 0.000 1.031 197 K CB -0.016 31.932 32.500 -0.920 0.000 0.821 197 K HN 0.735 nan 8.250 nan 0.000 0.502 198 K N 0.000 120.279 120.400 -0.202 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 198 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543