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_A 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 0.000 176.470 176.600 -0.217 0.000 0.988 1 K CA 0.000 56.193 56.287 -0.157 0.000 0.838 1 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 2 H N 0.984 120.039 119.070 -0.025 0.000 2.551 2 H HA 0.265 4.821 4.556 -0.000 0.000 0.358 2 H C 0.260 175.540 175.328 -0.080 0.000 1.151 2 H CA 0.166 56.188 56.048 -0.042 0.000 1.374 2 H CB 1.762 31.434 29.762 -0.150 0.000 1.473 2 H HN 0.672 nan 8.280 nan 0.000 0.574 3 S N 1.803 117.551 115.700 0.080 0.000 2.568 3 S HA 0.324 4.794 4.470 -0.000 0.000 0.293 3 S C -0.663 173.952 174.600 0.024 0.000 1.089 3 S CA -1.087 57.126 58.200 0.022 0.000 0.945 3 S CB 1.973 65.196 63.200 0.038 0.000 1.077 3 S HN 0.375 nan 8.310 nan 0.000 0.485 4 L N 3.486 124.672 121.223 -0.063 0.000 2.385 4 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 4 L C -2.182 174.696 176.870 0.013 0.000 1.106 4 L CA -1.429 53.325 54.840 -0.144 0.000 0.856 4 L CB -0.055 41.840 42.059 -0.273 0.000 1.186 4 L HN 0.553 nan 8.230 nan 0.000 0.453 5 P HA 0.126 nan 4.420 nan 0.000 0.271 5 P C -0.895 176.524 177.300 0.198 0.000 1.216 5 P CA -0.359 62.853 63.100 0.187 0.000 0.771 5 P CB 0.581 32.452 31.700 0.284 0.000 0.864 6 D N 1.531 121.972 120.400 0.068 0.000 2.419 6 D HA 0.072 4.712 4.640 -0.000 0.000 0.236 6 D C 0.776 176.943 176.300 -0.223 0.000 1.165 6 D CA 0.149 54.110 54.000 -0.066 0.000 0.882 6 D CB 0.384 41.118 40.800 -0.110 0.000 1.201 6 D HN 0.260 nan 8.370 nan 0.000 0.443 7 L N 2.736 123.611 121.223 -0.581 0.000 2.483 7 L HA 0.075 4.415 4.340 -0.000 0.000 0.275 7 L C -1.085 175.406 176.870 -0.633 0.000 1.220 7 L CA -1.197 53.192 54.840 -0.750 0.000 0.833 7 L CB 0.078 41.546 42.059 -0.984 0.000 1.102 7 L HN 0.318 nan 8.230 nan 0.000 0.490 8 P HA 0.021 nan 4.420 nan 0.000 0.245 8 P C -1.217 175.828 177.300 -0.426 0.000 1.212 8 P CA 0.745 63.559 63.100 -0.476 0.000 0.774 8 P CB -0.016 31.535 31.700 -0.249 0.000 0.999 9 Y N -4.133 116.098 120.300 -0.115 0.000 2.725 9 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 9 Y C -0.453 175.337 175.900 -0.183 0.000 1.242 9 Y CA -1.841 56.194 58.100 -0.108 0.000 1.059 9 Y CB 0.008 38.434 38.460 -0.057 0.000 1.306 9 Y HN -0.398 nan 8.280 nan 0.000 0.454 10 D N 0.212 120.651 120.400 0.065 0.000 2.357 10 D HA 0.043 4.683 4.640 -0.000 0.000 0.242 10 D C 0.489 176.805 176.300 0.026 0.000 1.153 10 D CA 0.071 54.018 54.000 -0.088 0.000 0.918 10 D CB 0.520 41.288 40.800 -0.054 0.000 1.181 10 D HN 0.625 nan 8.370 nan 0.000 0.435 11 Y N 0.380 120.690 120.300 0.018 0.000 2.315 11 Y HA -0.022 4.528 4.550 -0.000 0.000 0.288 11 Y C 2.363 178.290 175.900 0.045 0.000 1.154 11 Y CA 1.106 59.221 58.100 0.024 0.000 1.229 11 Y CB -0.412 38.048 38.460 0.001 0.000 0.980 11 Y HN 0.483 nan 8.280 nan 0.000 0.540 12 G N -1.340 107.562 108.800 0.170 0.000 3.141 12 G HA2 0.227 4.187 3.960 -0.000 0.000 0.218 12 G HA3 0.227 4.187 3.960 -0.000 0.000 0.218 12 G C 1.602 176.533 174.900 0.052 0.000 1.170 12 G CA 0.434 45.594 45.100 0.100 0.000 0.769 12 G HN 0.388 nan 8.290 nan 0.000 0.546 13 A N 0.277 123.123 122.820 0.043 0.000 2.168 13 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 13 A C 1.875 179.411 177.584 -0.080 0.000 1.152 13 A CA 0.449 52.472 52.037 -0.023 0.000 0.716 13 A CB -0.109 18.877 19.000 -0.023 0.000 0.794 13 A HN 0.368 nan 8.150 nan 0.000 0.465 14 L N 0.058 121.241 121.223 -0.067 0.000 2.667 14 L HA 0.134 4.474 4.340 -0.000 0.000 0.232 14 L C -0.057 176.842 176.870 0.048 0.000 1.138 14 L CA -0.374 54.448 54.840 -0.030 0.000 0.921 14 L CB -0.146 41.882 42.059 -0.051 0.000 1.180 14 L HN 0.252 nan 8.230 nan 0.000 0.487 15 E N 2.145 122.347 120.200 0.002 0.000 2.415 15 E HA 0.016 4.366 4.350 -0.000 0.000 0.262 15 E C -1.440 175.045 176.600 -0.192 0.000 1.038 15 E CA -0.976 55.389 56.400 -0.057 0.000 0.921 15 E CB 0.676 30.354 29.700 -0.038 0.000 0.950 15 E HN 0.041 nan 8.360 nan 0.000 0.438 16 P HA 0.003 nan 4.420 nan 0.000 0.255 16 P C 0.630 177.814 177.300 -0.193 0.000 1.248 16 P CA 0.611 63.551 63.100 -0.267 0.000 0.807 16 P CB 0.263 31.812 31.700 -0.252 0.000 1.150 17 H N 0.433 119.566 119.070 0.105 0.000 2.363 17 H HA 0.143 4.699 4.556 -0.000 0.000 0.301 17 H C 1.015 176.509 175.328 0.277 0.000 1.074 17 H CA 0.861 57.017 56.048 0.180 0.000 1.354 17 H CB 0.151 29.975 29.762 0.103 0.000 1.397 17 H HN 0.221 nan 8.280 nan 0.000 0.516 18 I N 2.732 123.484 120.570 0.303 0.000 2.478 18 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 18 I C -0.195 176.026 176.117 0.173 0.000 1.042 18 I CA -1.067 60.413 61.300 0.300 0.000 1.067 18 I CB 1.866 40.066 38.000 0.332 0.000 1.233 18 I HN 0.091 nan 8.210 nan 0.000 0.431 19 N N 5.160 123.936 118.700 0.128 0.000 2.408 19 N HA 0.315 5.055 4.740 -0.000 0.000 0.260 19 N C 0.806 176.368 175.510 0.087 0.000 1.242 19 N CA -0.223 52.866 53.050 0.066 0.000 0.959 19 N CB 1.020 39.513 38.487 0.010 0.000 1.201 19 N HN 0.631 nan 8.380 nan 0.000 0.511 20 A N -0.219 122.641 122.820 0.067 0.000 1.930 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 20 A C 2.061 179.661 177.584 0.027 0.000 1.175 20 A CA 1.576 53.664 52.037 0.084 0.000 0.627 20 A CB -0.982 18.071 19.000 0.088 0.000 0.815 20 A HN 0.867 nan 8.150 nan 0.000 0.443 21 Q N -0.371 119.436 119.800 0.011 0.000 2.079 21 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 21 Q C 1.918 177.917 176.000 -0.002 0.000 0.974 21 Q CA 1.561 57.352 55.803 -0.018 0.000 0.840 21 Q CB -0.231 28.504 28.738 -0.006 0.000 0.898 21 Q HN 0.712 nan 8.270 nan 0.000 0.430 22 I N 0.236 120.837 120.570 0.052 0.000 2.179 22 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 22 I C 2.318 178.536 176.117 0.167 0.000 1.088 22 I CA 0.870 62.234 61.300 0.107 0.000 1.357 22 I CB -0.231 37.852 38.000 0.139 0.000 1.051 22 I HN 0.348 nan 8.210 nan 0.000 0.409 23 M N -0.142 119.553 119.600 0.159 0.000 2.108 23 M HA -0.264 4.216 4.480 -0.000 0.000 0.261 23 M C 2.319 178.594 176.300 -0.042 0.000 1.066 23 M CA 1.763 57.171 55.300 0.180 0.000 1.107 23 M CB -1.322 31.412 32.600 0.223 0.000 1.356 23 M HN 0.338 nan 8.290 nan 0.000 0.406 24 Q N 0.393 119.974 119.800 -0.364 0.000 2.050 24 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 24 Q C 2.142 177.961 176.000 -0.302 0.000 0.980 24 Q CA 1.337 56.618 55.803 -0.870 0.000 0.840 24 Q CB -0.009 28.202 28.738 -0.878 0.000 0.898 24 Q HN 0.476 nan 8.270 nan 0.000 0.424 25 L N -0.747 120.422 121.223 -0.091 0.000 2.056 25 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 25 L C 2.537 179.548 176.870 0.235 0.000 1.078 25 L CA 1.562 56.431 54.840 0.047 0.000 0.749 25 L CB -0.618 41.494 42.059 0.089 0.000 0.901 25 L HN 0.436 nan 8.230 nan 0.000 0.433 26 H N -1.470 117.702 119.070 0.170 0.000 2.352 26 H HA -0.237 4.319 4.556 -0.000 0.000 0.299 26 H C 2.409 177.924 175.328 0.312 0.000 1.097 26 H CA 1.693 57.900 56.048 0.264 0.000 1.311 26 H CB 0.243 30.256 29.762 0.418 0.000 1.377 26 H HN 0.361 nan 8.280 nan 0.000 0.504 27 H N -0.327 118.832 119.070 0.150 0.000 2.317 27 H HA -0.074 4.481 4.556 -0.000 0.000 0.304 27 H C 2.455 177.811 175.328 0.046 0.000 1.067 27 H CA 1.581 57.639 56.048 0.016 0.000 1.352 27 H CB 0.099 29.681 29.762 -0.301 0.000 1.398 27 H HN 0.439 nan 8.280 nan 0.000 0.510 28 S N -0.128 115.586 115.700 0.025 0.000 2.461 28 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 28 S C 1.640 176.191 174.600 -0.082 0.000 1.005 28 S CA 0.326 58.499 58.200 -0.044 0.000 0.942 28 S CB 0.268 63.481 63.200 0.022 0.000 0.776 28 S HN 0.223 nan 8.310 nan 0.000 0.514 29 K N 0.682 121.040 120.400 -0.070 0.000 2.267 29 K HA 0.284 4.604 4.320 -0.000 0.000 0.213 29 K C 2.106 178.591 176.600 -0.193 0.000 1.060 29 K CA 0.818 57.008 56.287 -0.160 0.000 0.935 29 K CB -1.022 31.330 32.500 -0.246 0.000 1.096 29 K HN 0.424 nan 8.250 nan 0.000 0.468 30 H N 0.408 119.423 119.070 -0.093 0.000 2.276 30 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 30 H C 2.211 177.478 175.328 -0.102 0.000 1.073 30 H CA 1.697 57.649 56.048 -0.160 0.000 1.311 30 H CB -0.195 29.365 29.762 -0.337 0.000 1.379 30 H HN 0.413 nan 8.280 nan 0.000 0.494 31 H N 0.456 119.449 119.070 -0.129 0.000 2.353 31 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 31 H C 2.305 177.597 175.328 -0.060 0.000 1.090 31 H CA 0.844 56.827 56.048 -0.108 0.000 1.327 31 H CB 0.250 30.039 29.762 0.045 0.000 1.383 31 H HN 0.329 nan 8.280 nan 0.000 0.508 32 A N 1.137 123.909 122.820 -0.079 0.000 1.917 32 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 32 A C 2.570 180.117 177.584 -0.061 0.000 1.182 32 A CA 1.805 53.755 52.037 -0.144 0.000 0.633 32 A CB -1.182 17.726 19.000 -0.154 0.000 0.819 32 A HN 0.618 nan 8.150 nan 0.000 0.448 33 A N -0.069 122.733 122.820 -0.029 0.000 1.930 33 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 33 A C 1.923 179.536 177.584 0.050 0.000 1.175 33 A CA 1.673 53.710 52.037 0.000 0.000 0.627 33 A CB -0.600 18.397 19.000 -0.005 0.000 0.815 33 A HN 0.567 nan 8.150 nan 0.000 0.443 34 N N 0.305 119.061 118.700 0.093 0.000 2.120 34 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 34 N C 1.745 177.286 175.510 0.052 0.000 1.024 34 N CA 1.654 54.776 53.050 0.122 0.000 0.852 34 N CB -0.615 37.991 38.487 0.198 0.000 1.003 34 N HN 0.269 nan 8.380 nan 0.000 0.424 35 V N 1.625 121.538 119.914 -0.002 0.000 2.295 35 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 35 V C 2.151 178.195 176.094 -0.084 0.000 1.049 35 V CA 1.643 63.846 62.300 -0.163 0.000 1.024 35 V CB -0.644 31.037 31.823 -0.237 0.000 0.648 35 V HN 0.312 nan 8.190 nan 0.000 0.447 36 N N 0.496 119.171 118.700 -0.042 0.000 2.188 36 N HA -0.130 4.609 4.740 -0.000 0.000 0.184 36 N C 1.614 177.130 175.510 0.011 0.000 1.018 36 N CA 1.266 54.306 53.050 -0.016 0.000 0.858 36 N CB -0.255 38.223 38.487 -0.015 0.000 0.989 36 N HN 0.396 nan 8.380 nan 0.000 0.426 37 N N 0.368 119.086 118.700 0.029 0.000 2.166 37 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 37 N C 1.587 177.131 175.510 0.056 0.000 1.019 37 N CA 0.484 53.569 53.050 0.057 0.000 0.856 37 N CB -0.461 38.084 38.487 0.096 0.000 0.993 37 N HN 0.281 nan 8.380 nan 0.000 0.426 38 L N 1.695 122.936 121.223 0.030 0.000 1.994 38 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 38 L C 1.635 178.536 176.870 0.052 0.000 1.071 38 L CA 1.746 56.591 54.840 0.009 0.000 0.745 38 L CB -0.883 41.117 42.059 -0.098 0.000 0.892 38 L HN 0.058 nan 8.230 nan 0.000 0.431 39 N N -0.474 118.262 118.700 0.060 0.000 2.120 39 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 39 N C 1.896 177.449 175.510 0.071 0.000 1.024 39 N CA 1.762 54.868 53.050 0.093 0.000 0.852 39 N CB -0.494 38.030 38.487 0.062 0.000 1.003 39 N HN 0.301 nan 8.380 nan 0.000 0.424 40 V N 1.096 121.043 119.914 0.054 0.000 2.343 40 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 40 V C 2.198 178.335 176.094 0.071 0.000 1.051 40 V CA 1.779 64.111 62.300 0.053 0.000 1.036 40 V CB -0.944 30.905 31.823 0.042 0.000 0.654 40 V HN 0.347 nan 8.190 nan 0.000 0.451 41 T N -0.563 114.040 114.554 0.081 0.000 2.746 41 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 41 T C 1.810 176.592 174.700 0.137 0.000 1.039 41 T CA 1.559 63.724 62.100 0.107 0.000 1.142 41 T CB -0.232 68.699 68.868 0.106 0.000 0.866 41 T HN 0.580 nan 8.240 nan 0.000 0.444 42 E N 0.877 121.148 120.200 0.118 0.000 2.077 42 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 42 E C 2.333 179.016 176.600 0.139 0.000 0.989 42 E CA 1.014 57.493 56.400 0.130 0.000 0.800 42 E CB -0.082 29.693 29.700 0.124 0.000 0.746 42 E HN 0.603 nan 8.360 nan 0.000 0.452 43 E N 0.676 120.937 120.200 0.102 0.000 2.106 43 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 43 E C 1.945 178.594 176.600 0.082 0.000 0.984 43 E CA 0.795 57.243 56.400 0.081 0.000 0.806 43 E CB 0.052 29.785 29.700 0.055 0.000 0.750 43 E HN 0.144 nan 8.360 nan 0.000 0.458 44 K N -0.053 120.400 120.400 0.089 0.000 2.097 44 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 44 K C 1.962 178.603 176.600 0.068 0.000 1.050 44 K CA 0.967 57.293 56.287 0.065 0.000 0.938 44 K CB -0.163 32.373 32.500 0.061 0.000 0.718 44 K HN 0.128 nan 8.250 nan 0.000 0.442 45 Y N 1.861 122.178 120.300 0.028 0.000 2.242 45 Y HA -0.260 4.290 4.550 -0.000 0.000 0.291 45 Y C 2.607 178.521 175.900 0.024 0.000 1.137 45 Y CA 1.550 59.667 58.100 0.028 0.000 1.181 45 Y CB -0.023 38.457 38.460 0.034 0.000 0.989 45 Y HN 0.042 nan 8.280 nan 0.000 0.527 46 Q N 0.798 120.713 119.800 0.191 0.000 2.096 46 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 46 Q C 1.872 177.898 176.000 0.043 0.000 0.982 46 Q CA 2.286 58.160 55.803 0.119 0.000 0.850 46 Q CB -0.212 28.581 28.738 0.091 0.000 0.901 46 Q HN 0.594 nan 8.270 nan 0.000 0.422 47 E N -0.623 119.588 120.200 0.019 0.000 2.072 47 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 47 E C 1.879 178.450 176.600 -0.047 0.000 0.985 47 E CA 0.964 57.358 56.400 -0.009 0.000 0.801 47 E CB -0.246 29.451 29.700 -0.005 0.000 0.750 47 E HN 0.477 nan 8.360 nan 0.000 0.452 48 A N 1.050 123.806 122.820 -0.106 0.000 1.902 48 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 48 A C 2.123 179.611 177.584 -0.160 0.000 1.181 48 A CA 0.969 52.902 52.037 -0.174 0.000 0.623 48 A CB -0.501 18.305 19.000 -0.324 0.000 0.818 48 A HN 0.161 nan 8.150 nan 0.000 0.443 49 L N -0.239 120.896 121.223 -0.148 0.000 2.012 49 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 49 L C 2.837 179.696 176.870 -0.018 0.000 1.073 49 L CA 2.062 56.873 54.840 -0.050 0.000 0.748 49 L CB -1.010 41.084 42.059 0.058 0.000 0.891 49 L HN 0.390 nan 8.230 nan 0.000 0.431 50 A N -1.299 121.514 122.820 -0.011 0.000 1.972 50 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 50 A C 2.184 179.760 177.584 -0.012 0.000 1.169 50 A CA 1.499 53.534 52.037 -0.003 0.000 0.635 50 A CB -0.383 18.619 19.000 0.002 0.000 0.810 50 A HN 0.448 nan 8.150 nan 0.000 0.446 51 K N -1.369 119.015 120.400 -0.026 0.000 2.426 51 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 51 K C 0.988 177.571 176.600 -0.028 0.000 1.028 51 K CA 0.512 56.783 56.287 -0.026 0.000 1.047 51 K CB -0.020 32.460 32.500 -0.033 0.000 0.821 51 K HN 0.631 nan 8.250 nan 0.000 0.513 52 G N 3.160 111.941 108.800 -0.032 0.000 2.249 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 52 G C -0.393 174.482 174.900 -0.041 0.000 1.036 52 G CA 0.425 45.508 45.100 -0.029 0.000 0.824 52 G HN 0.352 nan 8.290 nan 0.000 0.504 53 D N 0.241 120.602 120.400 -0.065 0.000 2.453 53 D HA 0.417 5.057 4.640 -0.000 0.000 0.223 53 D C 1.613 177.862 176.300 -0.085 0.000 1.183 53 D CA -0.200 53.760 54.000 -0.067 0.000 0.933 53 D CB 0.845 41.602 40.800 -0.072 0.000 1.038 53 D HN 0.029 nan 8.370 nan 0.000 0.513 54 V N 3.148 123.030 119.914 -0.053 0.000 2.427 54 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 54 V C 2.454 178.525 176.094 -0.039 0.000 1.051 54 V CA 1.583 63.857 62.300 -0.043 0.000 1.048 54 V CB -0.565 31.250 31.823 -0.014 0.000 0.666 54 V HN 0.523 nan 8.190 nan 0.000 0.456 55 T N 0.578 115.113 114.554 -0.032 0.000 2.720 55 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 55 T C 2.076 176.757 174.700 -0.033 0.000 1.037 55 T CA 1.779 63.866 62.100 -0.022 0.000 1.144 55 T CB -0.384 68.474 68.868 -0.017 0.000 0.864 55 T HN 0.582 nan 8.240 nan 0.000 0.444 56 A N 1.136 123.920 122.820 -0.060 0.000 1.933 56 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 56 A C 2.264 179.776 177.584 -0.120 0.000 1.175 56 A CA 1.475 53.465 52.037 -0.079 0.000 0.628 56 A CB -0.591 18.351 19.000 -0.098 0.000 0.814 56 A HN 0.555 nan 8.150 nan 0.000 0.444 57 Q N -0.594 119.088 119.800 -0.198 0.000 2.050 57 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 57 Q C 2.009 178.034 176.000 0.040 0.000 0.980 57 Q CA 1.636 57.269 55.803 -0.283 0.000 0.840 57 Q CB -0.307 28.247 28.738 -0.306 0.000 0.898 57 Q HN 0.743 nan 8.270 nan 0.000 0.424 58 I N 0.361 120.951 120.570 0.033 0.000 2.353 58 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 58 I C 2.282 178.439 176.117 0.067 0.000 1.119 58 I CA 0.739 62.081 61.300 0.071 0.000 1.417 58 I CB -0.249 37.779 38.000 0.045 0.000 1.078 58 I HN 0.133 nan 8.210 nan 0.000 0.421 59 A N 0.558 123.401 122.820 0.039 0.000 2.067 59 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 59 A C 2.152 179.774 177.584 0.063 0.000 1.158 59 A CA 1.093 53.154 52.037 0.039 0.000 0.661 59 A CB -0.602 18.409 19.000 0.018 0.000 0.801 59 A HN 0.413 nan 8.150 nan 0.000 0.452 60 L N -0.777 120.501 121.223 0.092 0.000 2.554 60 L HA -0.085 4.255 4.340 -0.000 0.000 0.226 60 L C 2.493 179.461 176.870 0.165 0.000 1.137 60 L CA 0.324 55.248 54.840 0.140 0.000 0.863 60 L CB -0.327 41.856 42.059 0.206 0.000 0.985 60 L HN 0.453 nan 8.230 nan 0.000 0.451 61 Q N 0.303 120.196 119.800 0.155 0.000 2.084 61 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 61 Q C -0.362 175.704 176.000 0.110 0.000 0.978 61 Q CA 1.598 57.479 55.803 0.129 0.000 0.844 61 Q CB -0.958 27.847 28.738 0.111 0.000 0.898 61 Q HN 0.437 nan 8.270 nan 0.000 0.426 62 P HA -0.152 nan 4.420 nan 0.000 0.216 62 P C 0.868 178.255 177.300 0.145 0.000 1.153 62 P CA 1.819 64.984 63.100 0.109 0.000 0.848 62 P CB -0.090 31.651 31.700 0.068 0.000 0.787 63 A N -0.205 122.688 122.820 0.122 0.000 1.933 63 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 63 A C 2.154 179.841 177.584 0.171 0.000 1.175 63 A CA 1.197 53.324 52.037 0.150 0.000 0.628 63 A CB -1.639 17.428 19.000 0.112 0.000 0.814 63 A HN 0.125 nan 8.150 nan 0.000 0.444 64 L N -0.174 121.126 121.223 0.128 0.000 2.027 64 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 64 L C 2.315 179.232 176.870 0.078 0.000 1.074 64 L CA 2.642 57.531 54.840 0.082 0.000 0.745 64 L CB -0.840 41.241 42.059 0.037 0.000 0.898 64 L HN 0.555 nan 8.230 nan 0.000 0.433 65 K N -0.999 119.461 120.400 0.101 0.000 2.057 65 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 65 K C 2.220 178.899 176.600 0.131 0.000 1.050 65 K CA 1.628 57.969 56.287 0.089 0.000 0.935 65 K CB -0.370 32.191 32.500 0.102 0.000 0.715 65 K HN 0.207 nan 8.250 nan 0.000 0.439 66 F N 1.793 121.786 119.950 0.072 0.000 2.102 66 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 66 F C 1.873 177.728 175.800 0.093 0.000 1.105 66 F CA 1.610 59.676 58.000 0.110 0.000 1.239 66 F CB -0.038 39.043 39.000 0.135 0.000 0.991 66 F HN 0.131 nan 8.300 nan 0.000 0.474 67 N N -0.026 118.796 118.700 0.202 0.000 2.336 67 N HA -0.012 4.728 4.740 -0.000 0.000 0.177 67 N C 2.043 177.567 175.510 0.024 0.000 1.018 67 N CA 1.045 54.155 53.050 0.100 0.000 0.878 67 N CB -0.686 37.903 38.487 0.170 0.000 0.997 67 N HN 0.422 nan 8.380 nan 0.000 0.433 68 G N 0.694 109.500 108.800 0.010 0.000 2.402 68 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 68 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 68 G C 1.554 176.416 174.900 -0.064 0.000 1.162 68 G CA 1.024 46.104 45.100 -0.033 0.000 0.777 68 G HN 0.369 nan 8.290 nan 0.000 0.539 69 G N 0.871 109.614 108.800 -0.096 0.000 2.418 69 G HA2 0.049 4.008 3.960 -0.000 0.000 0.217 69 G HA3 0.049 4.008 3.960 -0.000 0.000 0.217 69 G C 1.797 176.537 174.900 -0.266 0.000 1.158 69 G CA 1.353 46.345 45.100 -0.180 0.000 0.771 69 G HN 0.572 nan 8.290 nan 0.000 0.545 70 G N -0.026 108.622 108.800 -0.253 0.000 2.442 70 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 70 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 70 G C 1.619 176.462 174.900 -0.094 0.000 1.141 70 G CA 1.471 46.426 45.100 -0.242 0.000 0.763 70 G HN 0.563 nan 8.290 nan 0.000 0.554 71 H N 0.749 119.761 119.070 -0.097 0.000 2.326 71 H HA 0.081 4.637 4.556 -0.000 0.000 0.301 71 H C 2.493 177.753 175.328 -0.112 0.000 1.081 71 H CA 1.440 57.489 56.048 0.002 0.000 1.334 71 H CB -0.280 29.505 29.762 0.039 0.000 1.385 71 H HN 0.340 nan 8.280 nan 0.000 0.504 72 I N 0.264 120.671 120.570 -0.272 0.000 2.179 72 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 72 I C 2.036 177.917 176.117 -0.394 0.000 1.088 72 I CA 1.420 62.508 61.300 -0.353 0.000 1.357 72 I CB -0.306 37.521 38.000 -0.288 0.000 1.051 72 I HN 0.324 nan 8.210 nan 0.000 0.409 73 N N 0.147 118.529 118.700 -0.528 0.000 2.106 73 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 73 N C 1.854 176.930 175.510 -0.724 0.000 1.029 73 N CA 1.576 54.152 53.050 -0.790 0.000 0.848 73 N CB -0.721 36.842 38.487 -1.539 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 H N 0.098 118.813 119.070 -0.591 0.000 2.389 74 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 74 H C 2.087 176.884 175.328 -0.884 0.000 1.081 74 H CA 1.374 56.937 56.048 -0.808 0.000 1.345 74 H CB 0.127 29.252 29.762 -1.062 0.000 1.393 74 H HN 0.118 nan 8.280 nan 0.000 0.520 75 S N 0.161 115.640 115.700 -0.369 0.000 2.368 75 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 75 S C 2.136 176.711 174.600 -0.042 0.000 1.030 75 S CA 1.154 59.341 58.200 -0.022 0.000 0.999 75 S CB -0.137 63.041 63.200 -0.036 0.000 0.844 75 S HN 0.307 nan 8.310 nan 0.000 0.459 76 I N 0.198 120.714 120.570 -0.090 0.000 2.252 76 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 76 I C 2.110 178.284 176.117 0.095 0.000 1.102 76 I CA 0.977 62.302 61.300 0.042 0.000 1.385 76 I CB -0.303 37.767 38.000 0.116 0.000 1.064 76 I HN 0.197 nan 8.210 nan 0.000 0.414 77 F N 1.097 120.931 119.950 -0.193 0.000 2.126 77 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 77 F C 2.039 177.829 175.800 -0.017 0.000 1.096 77 F CA 1.390 59.296 58.000 -0.156 0.000 1.255 77 F CB -0.672 38.176 39.000 -0.253 0.000 0.997 77 F HN 0.055 nan 8.300 nan 0.000 0.479 78 W N 0.058 121.473 121.300 0.192 0.000 2.363 78 W HA -0.190 4.470 4.660 -0.000 0.000 0.296 78 W C 2.630 179.192 176.519 0.071 0.000 1.212 78 W CA 1.181 58.578 57.345 0.087 0.000 1.260 78 W CB -1.198 28.321 29.460 0.098 0.000 1.131 78 W HN 0.086 nan 8.180 nan 0.000 0.530 79 T N -2.694 112.016 114.554 0.261 0.000 3.055 79 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 79 T C 1.111 175.877 174.700 0.109 0.000 1.111 79 T CA 1.180 63.385 62.100 0.175 0.000 1.118 79 T CB -0.715 68.233 68.868 0.134 0.000 0.909 79 T HN 0.257 nan 8.240 nan 0.000 0.501 80 N N 0.396 119.126 118.700 0.049 0.000 2.521 80 N HA 0.244 4.984 4.740 -0.000 0.000 0.188 80 N C -0.272 175.156 175.510 -0.137 0.000 1.146 80 N CA 0.028 53.049 53.050 -0.048 0.000 0.893 80 N CB -0.025 38.432 38.487 -0.050 0.000 0.975 80 N HN 0.426 nan 8.380 nan 0.000 0.451 81 L N -0.683 120.501 121.223 -0.067 0.000 2.333 81 L HA 0.559 4.899 4.340 -0.000 0.000 0.269 81 L C -0.291 176.563 176.870 -0.027 0.000 1.010 81 L CA -0.748 54.017 54.840 -0.125 0.000 0.818 81 L CB 2.070 44.010 42.059 -0.198 0.000 1.306 81 L HN -0.225 nan 8.230 nan 0.000 0.430 82 S N 0.418 116.023 115.700 -0.158 0.000 2.535 82 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 82 S C -2.397 172.094 174.600 -0.182 0.000 1.149 82 S CA -0.946 57.175 58.200 -0.131 0.000 0.888 82 S CB 2.004 65.209 63.200 0.008 0.000 1.110 82 S HN 0.400 nan 8.310 nan 0.000 0.463 83 P HA 0.012 nan 4.420 nan 0.000 0.225 83 P C 0.175 177.467 177.300 -0.013 0.000 1.148 83 P CA 0.981 64.025 63.100 -0.093 0.000 0.779 83 P CB -0.366 31.295 31.700 -0.066 0.000 0.780 84 N N -0.687 118.015 118.700 0.004 0.000 2.238 84 N HA 0.170 4.910 4.740 -0.000 0.000 0.222 84 N C 1.105 176.642 175.510 0.046 0.000 1.133 84 N CA -0.342 52.728 53.050 0.033 0.000 0.854 84 N CB 0.449 38.962 38.487 0.043 0.000 1.041 84 N HN 0.099 nan 8.380 nan 0.000 0.510 85 G N -0.311 108.506 108.800 0.029 0.000 2.574 85 G HA2 0.649 4.609 3.960 -0.000 0.000 0.248 85 G HA3 0.649 4.609 3.960 -0.000 0.000 0.248 85 G C 0.389 175.343 174.900 0.089 0.000 1.422 85 G CA 0.063 45.193 45.100 0.051 0.000 1.051 85 G HN 0.283 nan 8.290 nan 0.000 0.560 86 G N -2.612 106.272 108.800 0.140 0.000 2.698 86 G HA2 0.478 4.438 3.960 -0.000 0.000 0.225 86 G HA3 0.478 4.438 3.960 -0.000 0.000 0.225 86 G C 0.920 176.013 174.900 0.321 0.000 1.345 86 G CA 0.476 45.704 45.100 0.213 0.000 0.871 86 G HN 2.750 nan 8.290 nan 0.000 0.540 87 G N -0.996 107.945 108.800 0.236 0.000 2.562 87 G HA2 0.175 4.135 3.960 -0.000 0.000 0.250 87 G HA3 0.175 4.135 3.960 -0.000 0.000 0.250 87 G C -0.129 174.748 174.900 -0.038 0.000 1.269 87 G CA 1.069 46.227 45.100 0.097 0.000 0.919 87 G HN 1.670 nan 8.290 nan 0.000 0.574 88 E N 1.067 121.010 120.200 -0.429 0.000 2.312 88 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 88 E C -2.364 173.679 176.600 -0.928 0.000 0.894 88 E CA -1.678 54.050 56.400 -1.121 0.000 0.773 88 E CB 2.659 31.674 29.700 -1.141 0.000 1.241 88 E HN 0.477 nan 8.360 nan 0.000 0.432 89 P HA 0.172 nan 4.420 nan 0.000 0.275 89 P C -0.833 176.227 177.300 -0.399 0.000 1.266 89 P CA -0.266 62.478 63.100 -0.593 0.000 0.793 89 P CB 1.124 32.468 31.700 -0.593 0.000 1.074 90 K N -1.009 119.266 120.400 -0.208 0.000 2.378 90 K HA 0.604 4.924 4.320 -0.000 0.000 0.244 90 K C 0.268 176.811 176.600 -0.096 0.000 1.039 90 K CA -0.448 55.749 56.287 -0.150 0.000 0.863 90 K CB 1.357 33.800 32.500 -0.095 0.000 1.326 90 K HN 0.811 nan 8.250 nan 0.000 0.460 91 G N 0.972 109.731 108.800 -0.068 0.000 2.562 91 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.250 91 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.250 91 G C 0.636 175.522 174.900 -0.023 0.000 1.269 91 G CA 0.446 45.530 45.100 -0.026 0.000 0.919 91 G HN 0.736 nan 8.290 nan 0.000 0.574 92 E N -0.616 119.607 120.200 0.038 0.000 2.130 92 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 92 E C 2.650 179.233 176.600 -0.028 0.000 0.998 92 E CA 1.508 57.963 56.400 0.093 0.000 0.806 92 E CB -0.115 29.729 29.700 0.239 0.000 0.738 92 E HN 0.412 nan 8.360 nan 0.000 0.459 93 L N 0.872 121.999 121.223 -0.159 0.000 2.046 93 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 93 L C 2.182 178.849 176.870 -0.338 0.000 1.077 93 L CA 1.351 55.877 54.840 -0.524 0.000 0.747 93 L CB -0.491 41.353 42.059 -0.357 0.000 0.896 93 L HN 0.125 nan 8.230 nan 0.000 0.432 94 L N -0.486 120.596 121.223 -0.235 0.000 2.083 94 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 94 L C 2.398 179.191 176.870 -0.128 0.000 1.083 94 L CA 1.698 56.410 54.840 -0.213 0.000 0.752 94 L CB -0.592 41.331 42.059 -0.227 0.000 0.899 94 L HN 0.343 nan 8.230 nan 0.000 0.433 95 E N -0.416 119.728 120.200 -0.093 0.000 2.110 95 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 95 E C 2.165 178.744 176.600 -0.035 0.000 0.988 95 E CA 1.293 57.666 56.400 -0.044 0.000 0.804 95 E CB -0.278 29.416 29.700 -0.011 0.000 0.745 95 E HN 0.589 nan 8.360 nan 0.000 0.458 96 A N 0.241 123.026 122.820 -0.057 0.000 1.902 96 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 96 A C 2.243 179.791 177.584 -0.060 0.000 1.181 96 A CA 1.283 53.300 52.037 -0.033 0.000 0.623 96 A CB -0.620 18.351 19.000 -0.049 0.000 0.818 96 A HN 0.296 nan 8.150 nan 0.000 0.443 97 I N -0.462 120.069 120.570 -0.065 0.000 2.226 97 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 97 I C 2.471 178.653 176.117 0.110 0.000 1.100 97 I CA 1.655 62.997 61.300 0.070 0.000 1.374 97 I CB -0.207 37.762 38.000 -0.052 0.000 1.057 97 I HN 0.300 nan 8.210 nan 0.000 0.413 98 K N 0.177 120.598 120.400 0.035 0.000 2.057 98 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 98 K C 2.269 178.867 176.600 -0.003 0.000 1.050 98 K CA 1.172 57.481 56.287 0.037 0.000 0.935 98 K CB -0.210 32.297 32.500 0.012 0.000 0.715 98 K HN 0.161 nan 8.250 nan 0.000 0.439 99 R N 1.112 121.590 120.500 -0.038 0.000 2.073 99 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 99 R C 1.333 177.543 176.300 -0.151 0.000 1.134 99 R CA 2.038 58.099 56.100 -0.066 0.000 0.952 99 R CB 0.047 30.322 30.300 -0.041 0.000 0.850 99 R HN 0.135 nan 8.270 nan 0.000 0.433 100 D N -1.282 118.947 120.400 -0.285 0.000 2.271 100 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 100 D C 0.872 176.704 176.300 -0.779 0.000 0.967 100 D CA 1.003 54.633 54.000 -0.616 0.000 0.867 100 D CB 0.259 40.523 40.800 -0.892 0.000 0.960 100 D HN 0.288 nan 8.370 nan 0.000 0.509 101 F N -1.104 118.849 119.950 0.004 0.000 2.706 101 F HA 0.332 4.859 4.527 -0.000 0.000 0.313 101 F C 1.861 177.672 175.800 0.020 0.000 1.096 101 F CA 0.052 58.072 58.000 0.033 0.000 1.219 101 F CB 1.369 40.438 39.000 0.115 0.000 1.051 101 F HN 0.025 nan 8.300 nan 0.000 0.568 102 G N 0.776 109.644 108.800 0.113 0.000 2.729 102 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 102 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 102 G C 0.258 175.206 174.900 0.080 0.000 1.252 102 G CA 0.103 45.247 45.100 0.073 0.000 0.751 102 G HN 0.717 nan 8.290 nan 0.000 0.527 103 S N -1.247 114.527 115.700 0.123 0.000 2.615 103 S HA 0.650 5.120 4.470 -0.000 0.000 0.269 103 S C 0.301 175.003 174.600 0.169 0.000 1.161 103 S CA 0.387 58.653 58.200 0.111 0.000 0.817 103 S CB 1.251 64.491 63.200 0.066 0.000 1.131 103 S HN 1.247 nan 8.310 nan 0.000 0.467 104 F N 1.662 121.616 119.950 0.005 0.000 2.102 104 F HA -0.016 4.511 4.527 0.000 0.000 0.298 104 F C 1.723 177.526 175.800 0.004 0.000 1.105 104 F CA 2.205 60.213 58.000 0.013 0.000 1.239 104 F CB -0.440 38.499 39.000 -0.102 0.000 0.991 104 F HN 0.691 nan 8.300 nan 0.000 0.474 105 D N 0.243 120.620 120.400 -0.038 0.000 2.144 105 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 105 D C 2.169 178.327 176.300 -0.236 0.000 0.984 105 D CA 1.286 55.164 54.000 -0.204 0.000 0.834 105 D CB -0.239 40.507 40.800 -0.089 0.000 0.955 105 D HN 0.348 nan 8.370 nan 0.000 0.465 106 K N -0.277 120.058 120.400 -0.107 0.000 2.097 106 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 106 K C 2.003 178.517 176.600 -0.143 0.000 1.050 106 K CA 0.460 56.698 56.287 -0.082 0.000 0.938 106 K CB -0.239 32.276 32.500 0.026 0.000 0.718 106 K HN 0.115 nan 8.250 nan 0.000 0.442 107 F N 2.626 122.414 119.950 -0.269 0.000 2.095 107 F HA -0.234 4.293 4.527 0.000 0.000 0.298 107 F C 1.702 177.200 175.800 -0.502 0.000 1.104 107 F CA 1.630 59.336 58.000 -0.489 0.000 1.232 107 F CB -0.119 38.617 39.000 -0.440 0.000 0.987 107 F HN -0.185 nan 8.300 nan 0.000 0.475 108 K N 0.217 119.936 120.400 -1.136 0.000 2.097 108 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 108 K C 2.011 178.210 176.600 -0.668 0.000 1.049 108 K CA 1.950 57.470 56.287 -1.278 0.000 0.933 108 K CB -0.314 31.280 32.500 -1.510 0.000 0.717 108 K HN 0.443 nan 8.250 nan 0.000 0.442 109 E N 0.738 120.649 120.200 -0.482 0.000 2.077 109 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 109 E C 1.867 178.321 176.600 -0.244 0.000 0.989 109 E CA 1.343 57.573 56.400 -0.284 0.000 0.800 109 E CB 0.065 29.646 29.700 -0.199 0.000 0.746 109 E HN 0.239 nan 8.360 nan 0.000 0.452 110 K N 0.282 120.507 120.400 -0.291 0.000 2.062 110 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 110 K C 2.126 178.584 176.600 -0.236 0.000 1.051 110 K CA 0.666 56.822 56.287 -0.219 0.000 0.941 110 K CB -0.086 32.297 32.500 -0.195 0.000 0.719 110 K HN 0.017 nan 8.250 nan 0.000 0.440 111 L N 1.281 122.273 121.223 -0.385 0.000 2.156 111 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 111 L C 1.906 178.693 176.870 -0.139 0.000 1.095 111 L CA 1.850 56.544 54.840 -0.244 0.000 0.770 111 L CB -0.614 41.255 42.059 -0.318 0.000 0.914 111 L HN 0.088 nan 8.230 nan 0.000 0.439 112 T N -0.079 114.413 114.554 -0.102 0.000 2.708 112 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 112 T C 1.921 176.567 174.700 -0.091 0.000 1.037 112 T CA 1.445 63.508 62.100 -0.061 0.000 1.146 112 T CB -0.510 68.344 68.868 -0.024 0.000 0.865 112 T HN 0.516 nan 8.240 nan 0.000 0.435 113 A N 1.438 124.201 122.820 -0.095 0.000 1.902 113 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 113 A C 2.641 180.191 177.584 -0.057 0.000 1.181 113 A CA 1.922 53.915 52.037 -0.072 0.000 0.623 113 A CB -1.117 17.845 19.000 -0.064 0.000 0.818 113 A HN 0.516 nan 8.150 nan 0.000 0.443 114 A N -0.654 122.134 122.820 -0.054 0.000 1.933 114 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 114 A C 2.424 179.986 177.584 -0.036 0.000 1.175 114 A CA 2.050 54.073 52.037 -0.024 0.000 0.628 114 A CB -0.695 18.308 19.000 0.004 0.000 0.814 114 A HN 0.468 nan 8.150 nan 0.000 0.444 115 S N -0.540 115.116 115.700 -0.074 0.000 2.371 115 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 115 S C 1.829 176.369 174.600 -0.099 0.000 1.029 115 S CA 1.165 59.303 58.200 -0.104 0.000 0.978 115 S CB -0.384 62.714 63.200 -0.170 0.000 0.833 115 S HN 0.304 nan 8.310 nan 0.000 0.466 116 V N 1.908 121.764 119.914 -0.098 0.000 2.490 116 V HA -0.129 3.991 4.120 -0.000 0.000 0.250 116 V C 2.468 178.526 176.094 -0.060 0.000 1.061 116 V CA 1.871 64.118 62.300 -0.088 0.000 1.064 116 V CB -1.259 30.515 31.823 -0.082 0.000 0.670 116 V HN 0.608 nan 8.190 nan 0.000 0.461 117 G N -0.576 108.195 108.800 -0.048 0.000 2.598 117 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 117 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 117 G C 0.681 175.565 174.900 -0.027 0.000 1.131 117 G CA 0.128 45.210 45.100 -0.031 0.000 0.785 117 G HN 0.381 nan 8.290 nan 0.000 0.539 118 V N 1.166 121.058 119.914 -0.035 0.000 2.529 118 V HA 0.092 4.212 4.120 -0.000 0.000 0.292 118 V C 0.041 176.105 176.094 -0.050 0.000 1.028 118 V CA 0.216 62.494 62.300 -0.036 0.000 1.074 118 V CB 1.011 32.805 31.823 -0.049 0.000 0.958 118 V HN 0.371 nan 8.190 nan 0.000 0.481 119 Q N 3.822 123.594 119.800 -0.047 0.000 2.340 119 Q HA 0.594 4.934 4.340 -0.000 0.000 0.259 119 Q C 0.694 176.644 176.000 -0.084 0.000 0.964 119 Q CA 0.422 56.193 55.803 -0.053 0.000 0.900 119 Q CB 1.656 30.373 28.738 -0.035 0.000 1.228 119 Q HN 1.102 nan 8.270 nan 0.000 0.449 120 G N 1.822 110.554 108.800 -0.113 0.000 2.508 120 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 120 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 120 G C -0.628 174.091 174.900 -0.301 0.000 1.287 120 G CA -0.711 44.278 45.100 -0.185 0.000 0.916 120 G HN 0.514 nan 8.290 nan 0.000 0.574 121 S N 0.417 115.818 115.700 -0.499 0.000 2.586 121 S HA 0.813 5.282 4.470 -0.000 0.000 0.274 121 S C 0.741 174.980 174.600 -0.602 0.000 1.281 121 S CA 0.885 58.520 58.200 -0.942 0.000 1.035 121 S CB 1.155 63.207 63.200 -1.914 0.000 0.962 121 S HN 2.259 nan 8.310 nan 0.000 0.512 122 G N 0.725 109.229 108.800 -0.493 0.000 2.336 122 G HA2 0.428 4.388 3.960 -0.000 0.000 0.286 122 G HA3 0.428 4.388 3.960 -0.000 0.000 0.286 122 G C -2.631 172.277 174.900 0.013 0.000 1.269 122 G CA -0.899 44.229 45.100 0.047 0.000 0.873 122 G HN 0.548 nan 8.290 nan 0.000 0.494 123 W N -0.490 120.815 121.300 0.008 0.000 3.032 123 W HA 0.656 5.316 4.660 0.000 0.000 0.335 123 W C 0.295 176.709 176.519 -0.175 0.000 1.154 123 W CA -0.192 57.062 57.345 -0.152 0.000 1.204 123 W CB 2.356 31.710 29.460 -0.176 0.000 1.416 123 W HN 0.921 nan 8.180 nan 0.000 0.521 124 G N 0.970 109.697 108.800 -0.121 0.000 2.356 124 G HA2 0.613 4.573 3.960 -0.000 0.000 0.322 124 G HA3 0.613 4.573 3.960 -0.000 0.000 0.322 124 G C -2.045 172.708 174.900 -0.244 0.000 1.125 124 G CA -0.463 44.579 45.100 -0.097 0.000 0.885 124 G HN 0.447 nan 8.290 nan 0.000 0.467 125 W N 1.158 122.530 121.300 0.120 0.000 2.915 125 W HA 0.479 5.139 4.660 -0.000 0.000 0.337 125 W C -0.677 175.942 176.519 0.166 0.000 1.102 125 W CA -0.924 56.502 57.345 0.135 0.000 1.224 125 W CB 2.339 31.863 29.460 0.106 0.000 1.416 125 W HN 0.436 nan 8.180 nan 0.000 0.503 126 L N 3.591 125.110 121.223 0.494 0.000 2.265 126 L HA 0.856 5.196 4.340 -0.000 0.000 0.288 126 L C 0.092 177.243 176.870 0.468 0.000 1.058 126 L CA 0.270 55.399 54.840 0.481 0.000 0.809 126 L CB 0.091 42.461 42.059 0.518 0.000 1.179 126 L HN 0.471 nan 8.230 nan 0.000 0.429 127 G N 3.412 112.449 108.800 0.395 0.000 2.816 127 G HA2 0.511 4.471 3.960 -0.000 0.000 0.288 127 G HA3 0.511 4.471 3.960 -0.000 0.000 0.288 127 G C -1.842 173.280 174.900 0.371 0.000 1.334 127 G CA -0.550 44.741 45.100 0.317 0.000 0.978 127 G HN 0.446 nan 8.290 nan 0.000 0.493 128 F N 1.119 121.174 119.950 0.175 0.000 2.467 128 F HA 0.479 5.006 4.527 -0.000 0.000 0.336 128 F C -0.149 175.717 175.800 0.109 0.000 1.123 128 F CA -1.279 56.828 58.000 0.177 0.000 0.964 128 F CB 1.957 41.053 39.000 0.159 0.000 1.136 128 F HN 0.340 nan 8.300 nan 0.000 0.447 129 N N 5.930 124.380 118.700 -0.416 0.000 2.437 129 N HA 0.125 4.865 4.740 -0.000 0.000 0.243 129 N C 0.498 175.739 175.510 -0.448 0.000 1.041 129 N CA 0.099 52.969 53.050 -0.299 0.000 0.940 129 N CB 0.961 39.330 38.487 -0.196 0.000 1.133 129 N HN 0.765 nan 8.380 nan 0.000 0.506 130 K N 2.159 122.515 120.400 -0.073 0.000 2.148 130 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 130 K C 1.355 177.928 176.600 -0.045 0.000 1.050 130 K CA 0.813 57.150 56.287 0.082 0.000 0.942 130 K CB 0.304 32.892 32.500 0.146 0.000 0.724 130 K HN 0.635 nan 8.250 nan 0.000 0.446 131 E N 1.085 121.226 120.200 -0.098 0.000 2.072 131 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 131 E C 1.802 178.297 176.600 -0.175 0.000 0.985 131 E CA 0.856 57.195 56.400 -0.101 0.000 0.801 131 E CB 0.281 29.932 29.700 -0.082 0.000 0.750 131 E HN 0.092 nan 8.360 nan 0.000 0.452 132 R N -0.562 119.748 120.500 -0.316 0.000 2.246 132 R HA 0.056 4.396 4.340 -0.000 0.000 0.199 132 R C 1.182 177.151 176.300 -0.551 0.000 0.984 132 R CA 0.816 56.605 56.100 -0.519 0.000 1.015 132 R CB 0.040 29.784 30.300 -0.926 0.000 0.930 132 R HN 0.361 nan 8.270 nan 0.000 0.475 133 G N 2.553 111.083 108.800 -0.450 0.000 2.246 133 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 133 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 133 G C -0.078 174.657 174.900 -0.275 0.000 1.055 133 G CA 1.036 45.988 45.100 -0.247 0.000 0.851 133 G HN 0.723 nan 8.290 nan 0.000 0.500 134 H N -3.236 115.460 119.070 -0.625 0.000 2.960 134 H HA 0.667 5.223 4.556 -0.000 0.000 0.323 134 H C -0.157 174.913 175.328 -0.429 0.000 1.326 134 H CA -1.554 54.285 56.048 -0.348 0.000 1.124 134 H CB 1.002 30.652 29.762 -0.186 0.000 1.853 134 H HN 0.128 nan 8.280 nan 0.000 0.536 135 L N 0.825 122.095 121.223 0.078 0.000 2.453 135 L HA 0.255 4.595 4.340 -0.000 0.000 0.261 135 L C 0.022 176.967 176.870 0.125 0.000 1.179 135 L CA 0.064 55.005 54.840 0.169 0.000 0.813 135 L CB 0.838 43.058 42.059 0.268 0.000 1.110 135 L HN 0.612 nan 8.230 nan 0.000 0.466 136 Q N 1.481 121.462 119.800 0.301 0.000 2.295 136 Q HA 0.494 4.834 4.340 -0.000 0.000 0.268 136 Q C -1.563 174.658 176.000 0.368 0.000 1.010 136 Q CA -0.492 55.485 55.803 0.291 0.000 0.856 136 Q CB 2.296 31.142 28.738 0.181 0.000 1.349 136 Q HN 0.510 nan 8.270 nan 0.000 0.412 137 I N 2.277 123.068 120.570 0.370 0.000 2.428 137 I HA 0.807 4.977 4.170 -0.000 0.000 0.296 137 I C -0.290 175.959 176.117 0.219 0.000 0.985 137 I CA -0.412 61.057 61.300 0.283 0.000 1.260 137 I CB 1.748 39.863 38.000 0.191 0.000 1.389 137 I HN 0.711 nan 8.210 nan 0.000 0.484 138 A N 4.318 127.281 122.820 0.237 0.000 2.594 138 A HA 0.886 5.206 4.320 -0.000 0.000 0.295 138 A C -1.327 176.409 177.584 0.252 0.000 1.071 138 A CA -0.581 51.580 52.037 0.208 0.000 0.685 138 A CB 1.567 20.675 19.000 0.181 0.000 1.285 138 A HN 0.758 nan 8.150 nan 0.000 0.405 139 A N 0.064 123.002 122.820 0.197 0.000 2.340 139 A HA 0.704 5.024 4.320 -0.000 0.000 0.331 139 A C -0.449 177.273 177.584 0.230 0.000 1.140 139 A CA -0.415 51.748 52.037 0.211 0.000 0.801 139 A CB 0.655 19.726 19.000 0.118 0.000 1.234 139 A HN 1.334 nan 8.150 nan 0.000 0.469 140 C N 2.843 122.326 119.300 0.304 0.000 2.563 140 C HA 0.740 5.200 4.460 -0.000 0.000 0.314 140 C C -2.442 172.696 174.990 0.246 0.000 1.199 140 C CA -0.991 58.182 59.018 0.258 0.000 1.564 140 C CB 1.683 29.600 27.740 0.295 0.000 2.173 140 C HN 0.752 nan 8.230 nan 0.000 0.485 141 P HA 0.237 nan 4.420 nan 0.000 0.278 141 P C -0.068 177.374 177.300 0.237 0.000 1.238 141 P CA 0.493 63.681 63.100 0.147 0.000 0.794 141 P CB 0.690 32.448 31.700 0.097 0.000 0.955 142 N N 1.443 120.268 118.700 0.209 0.000 1.222 142 N HA -0.215 4.525 4.740 -0.000 0.000 0.134 142 N C 0.650 176.614 175.510 0.758 0.000 0.787 142 N CA 0.978 54.294 53.050 0.444 0.000 0.929 142 N CB -1.353 37.401 38.487 0.444 0.000 1.170 142 N HN 0.576 nan 8.380 nan 0.000 0.541 143 Q N 1.511 121.604 119.800 0.488 0.000 2.188 143 Q HA 0.209 4.549 4.340 -0.000 0.000 0.212 143 Q C -0.936 175.081 176.000 0.029 0.000 0.846 143 Q CA -0.011 55.889 55.803 0.162 0.000 0.989 143 Q CB -0.170 28.385 28.738 -0.305 0.000 1.114 143 Q HN 0.409 nan 8.270 nan 0.000 0.488 144 D N 3.917 124.389 120.400 0.121 0.000 2.472 144 D HA 0.031 4.671 4.640 -0.000 0.000 0.248 144 D C -2.099 174.158 176.300 -0.070 0.000 1.174 144 D CA -0.684 53.339 54.000 0.038 0.000 0.883 144 D CB 0.697 41.544 40.800 0.079 0.000 1.149 144 D HN 0.112 nan 8.370 nan 0.000 0.488 145 P HA 0.044 nan 4.420 nan 0.000 0.281 145 P C 0.682 177.782 177.300 -0.333 0.000 1.249 145 P CA -0.678 62.242 63.100 -0.300 0.000 0.810 145 P CB 1.309 32.839 31.700 -0.283 0.000 1.008 146 L N 2.328 123.190 121.223 -0.601 0.000 1.994 146 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 146 L C 2.755 179.412 176.870 -0.354 0.000 1.071 146 L CA 2.067 56.548 54.840 -0.598 0.000 0.745 146 L CB -1.122 40.248 42.059 -1.149 0.000 0.892 146 L HN 0.446 nan 8.230 nan 0.000 0.431 147 Q N -1.125 118.467 119.800 -0.347 0.000 2.079 147 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 147 Q C 2.016 177.928 176.000 -0.147 0.000 0.974 147 Q CA 1.483 57.161 55.803 -0.208 0.000 0.840 147 Q CB -0.437 28.189 28.738 -0.186 0.000 0.898 147 Q HN 0.619 nan 8.270 nan 0.000 0.430 148 G N -0.432 108.276 108.800 -0.153 0.000 2.448 148 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 148 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 148 G C 1.376 176.228 174.900 -0.080 0.000 1.127 148 G CA 1.409 46.446 45.100 -0.105 0.000 0.766 148 G HN 0.559 nan 8.290 nan 0.000 0.552 149 T N -3.422 111.078 114.554 -0.089 0.000 2.990 149 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 149 T C 1.952 176.626 174.700 -0.044 0.000 1.041 149 T CA 1.492 63.561 62.100 -0.053 0.000 1.010 149 T CB 0.298 69.145 68.868 -0.036 0.000 1.003 149 T HN 0.312 nan 8.240 nan 0.000 0.499 150 T N -3.247 111.268 114.554 -0.065 0.000 2.969 150 T HA 0.534 4.884 4.350 -0.000 0.000 0.258 150 T C 1.924 176.599 174.700 -0.042 0.000 0.962 150 T CA 0.829 62.904 62.100 -0.043 0.000 0.903 150 T CB 0.132 68.977 68.868 -0.039 0.000 1.177 150 T HN 0.875 nan 8.240 nan 0.000 0.511 151 G N 1.789 110.553 108.800 -0.060 0.000 2.268 151 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 151 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 151 G C -0.028 174.848 174.900 -0.040 0.000 1.010 151 G CA 0.113 45.186 45.100 -0.045 0.000 0.618 151 G HN 0.666 nan 8.290 nan 0.000 0.516 152 L N 2.114 123.308 121.223 -0.049 0.000 2.426 152 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 152 L C 0.862 177.706 176.870 -0.044 0.000 1.169 152 L CA -0.844 53.986 54.840 -0.018 0.000 0.836 152 L CB 0.533 42.592 42.059 0.000 0.000 1.112 152 L HN 0.017 nan 8.230 nan 0.000 0.465 153 I N 4.280 124.879 120.570 0.049 0.000 2.371 153 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 153 I C -1.949 174.173 176.117 0.009 0.000 1.028 153 I CA -2.474 58.840 61.300 0.022 0.000 1.345 153 I CB 0.640 38.702 38.000 0.103 0.000 1.407 153 I HN 0.301 nan 8.210 nan 0.000 0.501 154 P HA 0.222 nan 4.420 nan 0.000 0.276 154 P C 0.192 177.576 177.300 0.140 0.000 1.235 154 P CA -0.107 62.917 63.100 -0.126 0.000 0.772 154 P CB 1.553 32.924 31.700 -0.550 0.000 0.871 155 L N 2.294 123.705 121.223 0.313 0.000 2.515 155 L HA 0.314 4.654 4.340 -0.000 0.000 0.202 155 L C 0.707 177.774 176.870 0.329 0.000 1.056 155 L CA 0.344 55.372 54.840 0.313 0.000 0.847 155 L CB -0.027 42.240 42.059 0.347 0.000 1.131 155 L HN 0.251 nan 8.230 nan 0.000 0.484 156 L N 0.480 121.946 121.223 0.405 0.000 2.476 156 L HA 0.778 5.118 4.340 -0.000 0.000 0.269 156 L C -0.632 176.349 176.870 0.185 0.000 0.965 156 L CA -0.238 54.750 54.840 0.245 0.000 0.845 156 L CB 1.690 43.838 42.059 0.149 0.000 1.259 156 L HN -0.041 nan 8.230 nan 0.000 0.403 157 G N 5.329 114.043 108.800 -0.145 0.000 2.452 157 G HA2 0.693 4.652 3.960 -0.000 0.000 0.324 157 G HA3 0.693 4.652 3.960 -0.000 0.000 0.324 157 G C -1.248 173.462 174.900 -0.317 0.000 1.214 157 G CA -0.514 44.025 45.100 -0.935 0.000 0.947 157 G HN 0.574 nan 8.290 nan 0.000 0.478 158 I N 1.884 122.196 120.570 -0.430 0.000 2.411 158 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 158 I C -0.962 174.780 176.117 -0.626 0.000 1.012 158 I CA -0.790 60.303 61.300 -0.345 0.000 1.119 158 I CB 2.003 39.779 38.000 -0.372 0.000 1.261 158 I HN 0.332 nan 8.210 nan 0.000 0.448 159 D N 6.259 125.972 120.400 -1.144 0.000 2.343 159 D HA 0.152 4.792 4.640 -0.000 0.000 0.255 159 D C 0.562 176.485 176.300 -0.630 0.000 1.187 159 D CA 0.008 52.993 54.000 -1.691 0.000 0.875 159 D CB 1.484 41.021 40.800 -2.105 0.000 1.136 159 D HN 0.366 nan 8.370 nan 0.000 0.469 160 V N 1.477 121.090 119.914 -0.501 0.000 3.070 160 V HA 0.363 4.482 4.120 -0.000 0.000 0.345 160 V C 0.194 176.231 176.094 -0.095 0.000 1.403 160 V CA -1.043 61.200 62.300 -0.095 0.000 1.155 160 V CB -1.166 30.612 31.823 -0.075 0.000 1.140 160 V HN 0.284 nan 8.190 nan 0.000 0.505 161 W N 1.720 122.685 121.300 -0.559 0.000 2.293 161 W HA 0.199 4.859 4.660 0.000 0.000 0.342 161 W C 1.619 177.705 176.519 -0.722 0.000 1.274 161 W CA 0.572 57.533 57.345 -0.640 0.000 1.290 161 W CB 0.238 29.046 29.460 -1.087 0.000 1.176 161 W HN 0.303 nan 8.180 nan 0.000 0.570 162 E N 0.584 120.505 120.200 -0.466 0.000 2.153 162 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 162 E C 2.002 178.196 176.600 -0.676 0.000 0.988 162 E CA 1.579 57.514 56.400 -0.776 0.000 0.811 162 E CB -0.286 29.132 29.700 -0.470 0.000 0.746 162 E HN 0.645 nan 8.360 nan 0.000 0.466 163 H N -0.731 118.142 119.070 -0.329 0.000 2.518 163 H HA 0.117 4.673 4.556 -0.000 0.000 0.289 163 H C 1.729 176.741 175.328 -0.528 0.000 1.051 163 H CA 0.815 56.626 56.048 -0.394 0.000 1.280 163 H CB -0.005 29.429 29.762 -0.547 0.000 1.380 163 H HN 0.108 nan 8.280 nan 0.000 0.566 164 A N 0.846 123.306 122.820 -0.600 0.000 2.119 164 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 164 A C 1.383 178.760 177.584 -0.345 0.000 1.152 164 A CA 0.912 52.687 52.037 -0.437 0.000 0.708 164 A CB -0.540 18.237 19.000 -0.371 0.000 0.805 164 A HN 0.759 nan 8.150 nan 0.000 0.460 165 Y N -7.608 112.435 120.300 -0.427 0.000 2.491 165 Y HA 0.327 4.877 4.550 -0.000 0.000 0.276 165 Y C 1.560 177.430 175.900 -0.049 0.000 1.041 165 Y CA -0.473 57.409 58.100 -0.364 0.000 1.191 165 Y CB -0.234 37.723 38.460 -0.839 0.000 1.365 165 Y HN -0.000 nan 8.280 nan 0.000 0.566 166 Y N 1.933 121.995 120.300 -0.396 0.000 2.181 166 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 166 Y C 2.022 177.893 175.900 -0.049 0.000 1.146 166 Y CA 2.094 60.078 58.100 -0.192 0.000 1.164 166 Y CB -0.145 38.142 38.460 -0.289 0.000 0.982 166 Y HN 0.201 nan 8.280 nan 0.000 0.515 167 L N -0.210 121.060 121.223 0.079 0.000 2.187 167 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 167 L C 2.429 179.262 176.870 -0.062 0.000 1.100 167 L CA 1.903 56.763 54.840 0.033 0.000 0.765 167 L CB -0.367 41.711 42.059 0.031 0.000 0.904 167 L HN 0.362 nan 8.230 nan 0.000 0.437 168 Q N -1.295 118.447 119.800 -0.096 0.000 2.387 168 Q HA -0.065 4.275 4.340 -0.000 0.000 0.208 168 Q C 1.541 177.293 176.000 -0.414 0.000 0.935 168 Q CA 0.588 56.224 55.803 -0.280 0.000 0.891 168 Q CB 0.218 28.749 28.738 -0.344 0.000 1.007 168 Q HN 0.469 nan 8.270 nan 0.000 0.548 169 Y N 0.502 120.782 120.300 -0.033 0.000 2.444 169 Y HA 0.282 4.832 4.550 -0.000 0.000 0.249 169 Y C 0.428 176.233 175.900 -0.157 0.000 1.134 169 Y CA -0.268 57.811 58.100 -0.035 0.000 1.261 169 Y CB 0.672 39.160 38.460 0.048 0.000 1.143 169 Y HN 0.007 nan 8.280 nan 0.000 0.523 170 K N 0.247 120.465 120.400 -0.303 0.000 1.867 170 K HA -0.338 3.982 4.320 -0.000 0.000 0.140 170 K C 0.841 177.067 176.600 -0.624 0.000 1.408 170 K CA 1.541 57.268 56.287 -0.933 0.000 0.461 170 K CB -1.229 30.979 32.500 -0.487 0.000 0.594 170 K HN 0.428 nan 8.250 nan 0.000 0.888 171 N N 1.317 119.856 118.700 -0.267 0.000 2.550 171 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 171 N C 0.373 175.941 175.510 0.097 0.000 1.110 171 N CA 0.962 54.070 53.050 0.096 0.000 0.912 171 N CB 0.059 38.618 38.487 0.121 0.000 0.968 171 N HN 0.193 nan 8.380 nan 0.000 0.448 172 V N 2.100 122.040 119.914 0.042 0.000 2.096 172 V HA 0.159 4.279 4.120 -0.000 0.000 0.259 172 V C 1.857 177.882 176.094 -0.114 0.000 1.420 172 V CA -0.397 61.904 62.300 0.000 0.000 1.336 172 V CB -0.345 31.498 31.823 0.033 0.000 1.394 172 V HN 0.244 nan 8.190 nan 0.000 0.494 173 R N 3.407 123.762 120.500 -0.240 0.000 2.103 173 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 173 R C -0.595 175.496 176.300 -0.348 0.000 1.142 173 R CA 1.973 57.732 56.100 -0.567 0.000 0.960 173 R CB -0.725 29.270 30.300 -0.509 0.000 0.858 173 R HN 0.480 nan 8.270 nan 0.000 0.439 174 P HA -0.100 nan 4.420 nan 0.000 0.218 174 P C 0.265 177.455 177.300 -0.184 0.000 1.148 174 P CA 1.278 64.277 63.100 -0.169 0.000 0.822 174 P CB -0.005 31.636 31.700 -0.100 0.000 0.784 175 D N -2.211 118.079 120.400 -0.183 0.000 2.183 175 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 175 D C 1.791 177.771 176.300 -0.533 0.000 0.969 175 D CA 0.853 54.742 54.000 -0.185 0.000 0.842 175 D CB -0.849 39.964 40.800 0.022 0.000 0.957 175 D HN 0.250 nan 8.370 nan 0.000 0.484 176 Y N 1.216 120.905 120.300 -1.017 0.000 2.145 176 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 176 Y C 1.999 177.546 175.900 -0.588 0.000 1.145 176 Y CA 1.344 58.741 58.100 -1.172 0.000 1.148 176 Y CB -0.172 37.743 38.460 -0.908 0.000 0.981 176 Y HN -0.097 nan 8.280 nan 0.000 0.507 177 L N 0.667 121.519 121.223 -0.618 0.000 2.093 177 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 177 L C 2.607 179.268 176.870 -0.347 0.000 1.085 177 L CA 1.735 56.204 54.840 -0.618 0.000 0.755 177 L CB -0.617 41.213 42.059 -0.382 0.000 0.904 177 L HN 0.176 nan 8.230 nan 0.000 0.435 178 K N 0.680 120.991 120.400 -0.148 0.000 2.063 178 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 178 K C 2.129 178.767 176.600 0.064 0.000 1.048 178 K CA 1.451 57.780 56.287 0.071 0.000 0.928 178 K CB -0.081 32.431 32.500 0.019 0.000 0.713 178 K HN 0.281 nan 8.250 nan 0.000 0.442 179 A N 1.141 123.908 122.820 -0.089 0.000 1.929 179 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 179 A C 2.049 179.554 177.584 -0.131 0.000 1.176 179 A CA 1.019 53.059 52.037 0.005 0.000 0.628 179 A CB -0.427 18.652 19.000 0.132 0.000 0.816 179 A HN 0.468 nan 8.150 nan 0.000 0.444 180 I N -1.651 118.705 120.570 -0.356 0.000 2.614 180 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 180 I C 1.875 177.755 176.117 -0.395 0.000 1.189 180 I CA 0.763 61.803 61.300 -0.434 0.000 1.462 180 I CB -0.095 37.491 38.000 -0.690 0.000 1.092 180 I HN 0.604 nan 8.210 nan 0.000 0.442 181 W N 0.931 122.128 121.300 -0.172 0.000 2.364 181 W HA -0.191 4.469 4.660 -0.000 0.000 0.281 181 W C 2.193 178.675 176.519 -0.062 0.000 1.219 181 W CA 0.545 57.856 57.345 -0.058 0.000 1.220 181 W CB -0.591 28.871 29.460 0.003 0.000 1.127 181 W HN 0.152 nan 8.180 nan 0.000 0.556 182 N N 0.198 118.874 118.700 -0.040 0.000 2.512 182 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 182 N C 1.266 176.646 175.510 -0.216 0.000 1.073 182 N CA 1.686 54.603 53.050 -0.222 0.000 0.911 182 N CB 0.009 38.025 38.487 -0.785 0.000 0.964 182 N HN 0.235 nan 8.380 nan 0.000 0.447 183 V N -2.220 117.577 119.914 -0.194 0.000 3.253 183 V HA 0.317 4.436 4.120 -0.000 0.000 0.320 183 V C 0.366 176.358 176.094 -0.171 0.000 1.442 183 V CA -0.490 61.721 62.300 -0.149 0.000 1.097 183 V CB 0.022 31.765 31.823 -0.134 0.000 1.008 183 V HN -0.154 nan 8.190 nan 0.000 0.463 184 I N 3.169 123.627 120.570 -0.188 0.000 2.618 184 I HA 0.192 4.362 4.170 -0.000 0.000 0.284 184 I C 0.580 176.486 176.117 -0.351 0.000 1.146 184 I CA 0.543 61.619 61.300 -0.373 0.000 1.425 184 I CB 0.186 37.828 38.000 -0.597 0.000 1.383 184 I HN 0.301 nan 8.210 nan 0.000 0.562 185 N N 6.292 124.814 118.700 -0.296 0.000 2.663 185 N HA 0.031 4.771 4.740 -0.000 0.000 0.250 185 N C 0.581 176.032 175.510 -0.098 0.000 1.129 185 N CA -0.176 52.804 53.050 -0.116 0.000 0.995 185 N CB 0.021 38.493 38.487 -0.024 0.000 1.324 185 N HN 0.459 nan 8.380 nan 0.000 0.512 186 W N 1.410 122.761 121.300 0.084 0.000 2.525 186 W HA -0.015 4.645 4.660 -0.000 0.000 0.259 186 W C 1.968 178.528 176.519 0.068 0.000 1.253 186 W CA 0.022 57.418 57.345 0.085 0.000 1.262 186 W CB 0.307 29.805 29.460 0.062 0.000 1.122 186 W HN 0.569 nan 8.180 nan 0.000 0.607 187 E N 0.711 121.054 120.200 0.237 0.000 2.072 187 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 187 E C 2.146 178.834 176.600 0.146 0.000 0.985 187 E CA 1.345 57.846 56.400 0.169 0.000 0.801 187 E CB -0.376 29.396 29.700 0.121 0.000 0.750 187 E HN 0.191 nan 8.360 nan 0.000 0.452 188 N N 0.018 118.789 118.700 0.119 0.000 2.142 188 N HA -0.138 4.601 4.740 -0.000 0.000 0.186 188 N C 1.849 177.437 175.510 0.130 0.000 1.023 188 N CA 1.506 54.618 53.050 0.104 0.000 0.852 188 N CB 0.113 38.646 38.487 0.077 0.000 0.998 188 N HN 0.084 nan 8.380 nan 0.000 0.424 189 V N 1.087 121.089 119.914 0.146 0.000 2.343 189 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 189 V C 2.398 178.657 176.094 0.275 0.000 1.051 189 V CA 1.958 64.384 62.300 0.210 0.000 1.036 189 V CB -1.087 30.876 31.823 0.234 0.000 0.654 189 V HN 0.383 nan 8.190 nan 0.000 0.451 190 T N -0.406 114.317 114.554 0.282 0.000 2.746 190 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 190 T C 1.829 176.655 174.700 0.210 0.000 1.039 190 T CA 1.704 63.954 62.100 0.251 0.000 1.142 190 T CB -0.258 68.729 68.868 0.198 0.000 0.866 190 T HN 0.596 nan 8.240 nan 0.000 0.444 191 E N 0.830 121.121 120.200 0.152 0.000 2.058 191 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 191 E C 2.571 179.222 176.600 0.085 0.000 0.997 191 E CA 1.027 57.487 56.400 0.100 0.000 0.801 191 E CB -0.129 29.620 29.700 0.081 0.000 0.746 191 E HN 0.412 nan 8.360 nan 0.000 0.450 192 R N -0.314 120.255 120.500 0.115 0.000 2.096 192 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 192 R C 2.330 178.673 176.300 0.072 0.000 1.127 192 R CA 1.434 57.588 56.100 0.091 0.000 0.968 192 R CB -0.381 29.994 30.300 0.125 0.000 0.861 192 R HN 0.315 nan 8.270 nan 0.000 0.440 193 Y N 0.822 121.127 120.300 0.009 0.000 2.163 193 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 193 Y C 2.156 177.961 175.900 -0.159 0.000 1.136 193 Y CA 1.365 59.426 58.100 -0.065 0.000 1.147 193 Y CB 0.066 38.545 38.460 0.031 0.000 0.987 193 Y HN -0.109 nan 8.280 nan 0.000 0.509 194 M N 0.225 119.747 119.600 -0.131 0.000 2.296 194 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 194 M C 2.318 178.463 176.300 -0.259 0.000 1.064 194 M CA 1.364 56.516 55.300 -0.247 0.000 1.109 194 M CB -1.561 31.015 32.600 -0.040 0.000 1.396 194 M HN 0.514 nan 8.290 nan 0.000 0.430 195 A N -1.000 121.712 122.820 -0.181 0.000 2.121 195 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 195 A C 2.309 179.760 177.584 -0.223 0.000 1.154 195 A CA 0.996 52.942 52.037 -0.151 0.000 0.679 195 A CB -0.938 18.015 19.000 -0.080 0.000 0.795 195 A HN 0.569 nan 8.150 nan 0.000 0.458 196 C N -0.420 118.646 119.300 -0.389 0.000 2.500 196 C HA 0.096 4.556 4.460 -0.000 0.000 0.273 196 C C 1.711 176.413 174.990 -0.482 0.000 1.428 196 C CA 0.751 59.468 59.018 -0.501 0.000 1.766 196 C CB -0.802 26.316 27.740 -1.037 0.000 1.817 196 C HN 0.580 nan 8.230 nan 0.000 0.543 197 K N 0.207 120.339 120.400 -0.447 0.000 2.506 197 K HA 0.156 4.476 4.320 -0.000 0.000 0.204 197 K C 0.358 176.853 176.600 -0.174 0.000 1.045 197 K CA -0.320 55.788 56.287 -0.298 0.000 1.074 197 K CB 0.544 32.829 32.500 -0.358 0.000 0.842 197 K HN 0.384 nan 8.250 nan 0.000 0.514 198 K N 0.000 120.308 120.400 -0.153 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 198 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543