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 1zsp_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAAVNNLNV 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 0.000 176.500 176.600 -0.167 0.000 0.988 1 K CA 0.000 56.194 56.287 -0.154 0.000 0.838 1 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 2 H N 0.689 119.760 119.070 0.000 0.000 2.771 2 H HA 0.288 4.844 4.556 -0.000 0.000 0.364 2 H C 0.428 175.718 175.328 -0.063 0.000 1.133 2 H CA 1.141 57.189 56.048 0.001 0.000 1.423 2 H CB 0.870 30.607 29.762 -0.041 0.000 1.425 2 H HN 0.596 nan 8.280 nan 0.000 0.606 3 S N 1.775 117.530 115.700 0.092 0.000 2.595 3 S HA 0.367 4.837 4.470 -0.000 0.000 0.281 3 S C -1.025 173.570 174.600 -0.007 0.000 1.117 3 S CA -1.156 57.046 58.200 0.003 0.000 0.873 3 S CB 1.563 64.777 63.200 0.023 0.000 1.108 3 S HN 0.461 nan 8.310 nan 0.000 0.477 4 L N 3.493 124.659 121.223 -0.095 0.000 2.418 4 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 4 L C -2.118 174.759 176.870 0.012 0.000 1.135 4 L CA -1.219 53.527 54.840 -0.157 0.000 0.870 4 L CB -0.013 41.890 42.059 -0.260 0.000 1.154 4 L HN 0.582 nan 8.230 nan 0.000 0.462 5 P HA 0.182 nan 4.420 nan 0.000 0.279 5 P C -1.034 176.365 177.300 0.166 0.000 1.239 5 P CA -0.522 62.685 63.100 0.179 0.000 0.789 5 P CB 0.856 32.725 31.700 0.281 0.000 0.933 6 D N 1.221 121.647 120.400 0.044 0.000 2.382 6 D HA 0.120 4.760 4.640 -0.000 0.000 0.240 6 D C 0.326 176.456 176.300 -0.284 0.000 1.146 6 D CA 0.040 53.990 54.000 -0.083 0.000 0.897 6 D CB 0.311 41.047 40.800 -0.108 0.000 1.197 6 D HN 0.167 nan 8.370 nan 0.000 0.432 7 L N 3.286 124.117 121.223 -0.653 0.000 2.426 7 L HA 0.169 4.509 4.340 -0.000 0.000 0.271 7 L C -1.421 175.020 176.870 -0.714 0.000 1.169 7 L CA -0.913 53.372 54.840 -0.924 0.000 0.836 7 L CB 0.618 41.944 42.059 -1.221 0.000 1.112 7 L HN 0.323 nan 8.230 nan 0.000 0.465 8 P HA 0.012 nan 4.420 nan 0.000 0.237 8 P C -1.634 175.466 177.300 -0.333 0.000 1.178 8 P CA 0.834 63.677 63.100 -0.429 0.000 0.766 8 P CB 0.042 31.645 31.700 -0.161 0.000 0.876 9 Y N -4.312 115.892 120.300 -0.161 0.000 2.705 9 Y HA 0.486 5.036 4.550 0.000 0.000 0.332 9 Y C -0.362 175.398 175.900 -0.232 0.000 1.221 9 Y CA -1.849 56.163 58.100 -0.146 0.000 1.059 9 Y CB 0.106 38.514 38.460 -0.086 0.000 1.298 9 Y HN -0.370 nan 8.280 nan 0.000 0.459 10 D N 0.203 120.609 120.400 0.010 0.000 2.368 10 D HA -0.009 4.631 4.640 -0.000 0.000 0.240 10 D C 0.351 176.656 176.300 0.008 0.000 1.169 10 D CA 0.227 54.160 54.000 -0.112 0.000 0.906 10 D CB 0.678 41.459 40.800 -0.031 0.000 1.187 10 D HN 0.667 nan 8.370 nan 0.000 0.435 11 Y N 0.334 120.647 120.300 0.021 0.000 2.403 11 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 11 Y C 2.330 178.274 175.900 0.073 0.000 1.143 11 Y CA 0.926 59.049 58.100 0.039 0.000 1.257 11 Y CB -0.175 38.293 38.460 0.014 0.000 0.984 11 Y HN 0.477 nan 8.280 nan 0.000 0.550 12 G N -1.618 107.300 108.800 0.198 0.000 3.393 12 G HA2 0.278 4.238 3.960 -0.000 0.000 0.255 12 G HA3 0.278 4.238 3.960 -0.000 0.000 0.255 12 G C 1.565 176.517 174.900 0.088 0.000 1.097 12 G CA 0.396 45.573 45.100 0.129 0.000 0.780 12 G HN 0.345 nan 8.290 nan 0.000 0.540 13 A N 0.355 123.233 122.820 0.096 0.000 2.121 13 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 13 A C 1.884 179.451 177.584 -0.028 0.000 1.154 13 A CA 0.579 52.635 52.037 0.032 0.000 0.679 13 A CB -0.138 18.893 19.000 0.051 0.000 0.795 13 A HN 0.377 nan 8.150 nan 0.000 0.458 14 L N -0.349 120.875 121.223 0.002 0.000 2.667 14 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 14 L C 0.031 176.953 176.870 0.086 0.000 1.138 14 L CA -0.354 54.498 54.840 0.019 0.000 0.921 14 L CB -0.128 41.938 42.059 0.013 0.000 1.180 14 L HN 0.229 nan 8.230 nan 0.000 0.487 15 E N 2.408 122.636 120.200 0.045 0.000 2.398 15 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 15 E C -1.437 175.100 176.600 -0.105 0.000 1.046 15 E CA -0.894 55.503 56.400 -0.006 0.000 0.908 15 E CB 0.898 30.598 29.700 -0.000 0.000 0.963 15 E HN 0.048 nan 8.360 nan 0.000 0.431 16 P HA 0.044 nan 4.420 nan 0.000 0.261 16 P C 0.603 177.816 177.300 -0.145 0.000 1.268 16 P CA 0.385 63.369 63.100 -0.193 0.000 0.833 16 P CB 0.326 31.910 31.700 -0.192 0.000 1.231 17 H N 0.860 119.999 119.070 0.114 0.000 2.353 17 H HA 0.090 4.646 4.556 -0.000 0.000 0.300 17 H C 0.967 176.462 175.328 0.279 0.000 1.090 17 H CA 1.000 57.158 56.048 0.182 0.000 1.327 17 H CB 0.131 29.955 29.762 0.104 0.000 1.383 17 H HN 0.238 nan 8.280 nan 0.000 0.508 18 I N 2.640 123.394 120.570 0.308 0.000 2.497 18 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 18 I C -0.441 175.795 176.117 0.198 0.000 1.060 18 I CA -0.996 60.495 61.300 0.319 0.000 1.071 18 I CB 1.639 39.849 38.000 0.349 0.000 1.216 18 I HN 0.099 nan 8.210 nan 0.000 0.442 19 N N 4.989 123.771 118.700 0.136 0.000 2.453 19 N HA 0.143 4.883 4.740 -0.000 0.000 0.253 19 N C 1.048 176.623 175.510 0.109 0.000 1.252 19 N CA 0.125 53.224 53.050 0.082 0.000 0.917 19 N CB 1.017 39.517 38.487 0.022 0.000 1.117 19 N HN 0.655 nan 8.380 nan 0.000 0.442 20 A N 0.731 123.606 122.820 0.091 0.000 1.978 20 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 20 A C 2.086 179.695 177.584 0.042 0.000 1.170 20 A CA 1.716 53.816 52.037 0.106 0.000 0.636 20 A CB -0.975 18.089 19.000 0.106 0.000 0.810 20 A HN 0.900 nan 8.150 nan 0.000 0.448 21 Q N -0.508 119.308 119.800 0.026 0.000 2.050 21 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 21 Q C 1.919 177.927 176.000 0.013 0.000 0.980 21 Q CA 1.638 57.439 55.803 -0.005 0.000 0.840 21 Q CB -0.184 28.557 28.738 0.005 0.000 0.898 21 Q HN 0.582 nan 8.270 nan 0.000 0.424 22 I N 0.711 121.325 120.570 0.073 0.000 2.127 22 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 22 I C 2.385 178.624 176.117 0.204 0.000 1.075 22 I CA 1.356 62.739 61.300 0.137 0.000 1.334 22 I CB -1.153 36.959 38.000 0.187 0.000 1.040 22 I HN 0.413 nan 8.210 nan 0.000 0.405 23 M N -0.063 119.658 119.600 0.202 0.000 2.108 23 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 23 M C 2.257 178.534 176.300 -0.038 0.000 1.066 23 M CA 1.633 57.069 55.300 0.228 0.000 1.107 23 M CB -1.395 31.382 32.600 0.296 0.000 1.356 23 M HN 0.387 nan 8.290 nan 0.000 0.406 24 Q N 0.308 119.858 119.800 -0.416 0.000 2.046 24 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 24 Q C 2.144 177.948 176.000 -0.326 0.000 0.975 24 Q CA 1.145 56.364 55.803 -0.974 0.000 0.836 24 Q CB 0.037 28.262 28.738 -0.855 0.000 0.896 24 Q HN 0.477 nan 8.270 nan 0.000 0.428 25 L N -0.536 120.632 121.223 -0.091 0.000 2.027 25 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 25 L C 2.572 179.592 176.870 0.249 0.000 1.074 25 L CA 1.623 56.490 54.840 0.045 0.000 0.745 25 L CB -0.648 41.464 42.059 0.088 0.000 0.898 25 L HN 0.444 nan 8.230 nan 0.000 0.433 26 H N -1.600 117.606 119.070 0.226 0.000 2.387 26 H HA -0.258 4.298 4.556 -0.000 0.000 0.299 26 H C 2.349 177.930 175.328 0.421 0.000 1.099 26 H CA 1.800 58.062 56.048 0.358 0.000 1.315 26 H CB 0.335 30.398 29.762 0.501 0.000 1.380 26 H HN 0.358 nan 8.280 nan 0.000 0.513 27 H N -0.382 118.822 119.070 0.223 0.000 2.344 27 H HA -0.023 4.533 4.556 -0.000 0.000 0.307 27 H C 2.494 177.871 175.328 0.081 0.000 1.057 27 H CA 1.799 57.890 56.048 0.073 0.000 1.373 27 H CB -0.236 29.391 29.762 -0.226 0.000 1.421 27 H HN 0.259 nan 8.280 nan 0.000 0.532 28 S N -0.490 115.159 115.700 -0.085 0.000 2.481 28 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 28 S C 1.477 175.991 174.600 -0.142 0.000 0.996 28 S CA 0.536 58.638 58.200 -0.163 0.000 0.942 28 S CB 0.131 63.303 63.200 -0.048 0.000 0.768 28 S HN 0.257 nan 8.310 nan 0.000 0.520 29 K N 0.438 120.775 120.400 -0.105 0.000 2.309 29 K HA 0.282 4.602 4.320 -0.000 0.000 0.210 29 K C 2.035 178.502 176.600 -0.221 0.000 1.114 29 K CA 0.718 56.897 56.287 -0.180 0.000 0.912 29 K CB -0.943 31.409 32.500 -0.246 0.000 1.198 29 K HN 0.411 nan 8.250 nan 0.000 0.471 30 H N 0.401 119.416 119.070 -0.092 0.000 2.276 30 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 30 H C 2.216 177.445 175.328 -0.165 0.000 1.073 30 H CA 1.726 57.667 56.048 -0.179 0.000 1.311 30 H CB -0.119 29.471 29.762 -0.285 0.000 1.379 30 H HN 0.240 nan 8.280 nan 0.000 0.494 31 H N 1.129 120.129 119.070 -0.117 0.000 2.357 31 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 31 H C 2.194 177.464 175.328 -0.096 0.000 1.082 31 H CA 1.415 57.389 56.048 -0.123 0.000 1.342 31 H CB -0.347 29.518 29.762 0.172 0.000 1.389 31 H HN 0.335 nan 8.280 nan 0.000 0.511 32 A N 1.017 123.776 122.820 -0.101 0.000 1.883 32 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 32 A C 2.752 180.265 177.584 -0.117 0.000 1.186 32 A CA 2.409 54.334 52.037 -0.187 0.000 0.624 32 A CB -1.368 17.513 19.000 -0.198 0.000 0.822 32 A HN 0.571 nan 8.150 nan 0.000 0.444 33 A N -0.257 122.509 122.820 -0.092 0.000 1.908 33 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 33 A C 2.533 180.095 177.584 -0.037 0.000 1.181 33 A CA 2.322 54.320 52.037 -0.065 0.000 0.627 33 A CB -1.111 17.847 19.000 -0.070 0.000 0.818 33 A HN 1.171 nan 8.150 nan 0.000 0.445 34 A N -0.537 122.267 122.820 -0.027 0.000 1.908 34 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 34 A C 2.246 179.806 177.584 -0.039 0.000 1.181 34 A CA 1.954 53.981 52.037 -0.017 0.000 0.627 34 A CB -0.980 18.019 19.000 -0.002 0.000 0.818 34 A HN 0.431 nan 8.150 nan 0.000 0.445 35 V N 0.840 120.698 119.914 -0.093 0.000 2.295 35 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 35 V C 2.314 178.333 176.094 -0.125 0.000 1.049 35 V CA 2.147 64.306 62.300 -0.235 0.000 1.024 35 V CB -1.005 30.599 31.823 -0.364 0.000 0.648 35 V HN 0.543 nan 8.190 nan 0.000 0.447 36 N N 0.699 119.347 118.700 -0.086 0.000 2.120 36 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 36 N C 1.682 177.186 175.510 -0.010 0.000 1.024 36 N CA 1.670 54.693 53.050 -0.044 0.000 0.852 36 N CB -0.650 37.811 38.487 -0.043 0.000 1.003 36 N HN 0.622 nan 8.380 nan 0.000 0.424 37 N N 0.352 119.051 118.700 -0.001 0.000 2.223 37 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 37 N C 1.644 177.179 175.510 0.043 0.000 1.016 37 N CA 0.334 53.404 53.050 0.034 0.000 0.863 37 N CB -0.035 38.489 38.487 0.062 0.000 0.983 37 N HN 0.072 nan 8.380 nan 0.000 0.429 38 L N 1.783 123.016 121.223 0.016 0.000 2.027 38 L HA -0.076 4.264 4.340 -0.000 0.000 0.206 38 L C 1.597 178.508 176.870 0.069 0.000 1.074 38 L CA 1.689 56.540 54.840 0.018 0.000 0.745 38 L CB -0.732 41.285 42.059 -0.071 0.000 0.898 38 L HN 0.109 nan 8.230 nan 0.000 0.433 39 N N -0.392 118.354 118.700 0.077 0.000 2.104 39 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 39 N C 1.890 177.446 175.510 0.077 0.000 1.024 39 N CA 1.735 54.848 53.050 0.105 0.000 0.853 39 N CB -0.404 38.123 38.487 0.066 0.000 1.008 39 N HN 0.310 nan 8.380 nan 0.000 0.424 40 V N 1.033 120.982 119.914 0.058 0.000 2.358 40 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 40 V C 2.163 178.302 176.094 0.074 0.000 1.047 40 V CA 1.678 64.011 62.300 0.055 0.000 1.035 40 V CB -0.805 31.045 31.823 0.045 0.000 0.658 40 V HN 0.342 nan 8.190 nan 0.000 0.452 41 T N -0.735 113.871 114.554 0.087 0.000 2.821 41 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 41 T C 1.810 176.595 174.700 0.142 0.000 1.046 41 T CA 1.290 63.457 62.100 0.112 0.000 1.139 41 T CB -0.175 68.761 68.868 0.114 0.000 0.871 41 T HN 0.547 nan 8.240 nan 0.000 0.454 42 E N 0.513 120.789 120.200 0.127 0.000 2.110 42 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 42 E C 2.287 178.972 176.600 0.142 0.000 0.988 42 E CA 0.886 57.369 56.400 0.140 0.000 0.804 42 E CB -0.036 29.748 29.700 0.139 0.000 0.745 42 E HN 0.358 nan 8.360 nan 0.000 0.458 43 E N 1.538 121.802 120.200 0.106 0.000 2.051 43 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 43 E C 1.680 178.332 176.600 0.087 0.000 0.991 43 E CA 1.496 57.945 56.400 0.082 0.000 0.799 43 E CB 0.058 29.793 29.700 0.057 0.000 0.748 43 E HN 0.067 nan 8.360 nan 0.000 0.449 44 K N -0.986 119.469 120.400 0.092 0.000 2.097 44 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 44 K C 2.206 178.851 176.600 0.076 0.000 1.049 44 K CA 1.375 57.705 56.287 0.070 0.000 0.933 44 K CB -0.369 32.170 32.500 0.066 0.000 0.717 44 K HN 0.203 nan 8.250 nan 0.000 0.442 45 Y N 1.821 122.141 120.300 0.033 0.000 2.293 45 Y HA -0.231 4.319 4.550 -0.000 0.000 0.291 45 Y C 2.549 178.465 175.900 0.027 0.000 1.137 45 Y CA 1.479 59.598 58.100 0.031 0.000 1.202 45 Y CB -0.015 38.468 38.460 0.038 0.000 0.990 45 Y HN 0.050 nan 8.280 nan 0.000 0.537 46 Q N 0.708 120.638 119.800 0.217 0.000 2.167 46 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 46 Q C 1.769 177.807 176.000 0.063 0.000 0.970 46 Q CA 2.029 57.918 55.803 0.144 0.000 0.855 46 Q CB -0.136 28.664 28.738 0.104 0.000 0.911 46 Q HN 0.597 nan 8.270 nan 0.000 0.438 47 E N -0.540 119.680 120.200 0.033 0.000 2.046 47 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 47 E C 1.927 178.506 176.600 -0.036 0.000 0.982 47 E CA 0.833 57.234 56.400 0.001 0.000 0.800 47 E CB -0.244 29.457 29.700 0.001 0.000 0.756 47 E HN 0.453 nan 8.360 nan 0.000 0.449 48 A N 1.356 124.122 122.820 -0.090 0.000 1.940 48 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 48 A C 2.174 179.668 177.584 -0.150 0.000 1.176 48 A CA 1.060 53.003 52.037 -0.156 0.000 0.631 48 A CB -0.493 18.335 19.000 -0.287 0.000 0.814 48 A HN 0.196 nan 8.150 nan 0.000 0.446 49 L N -0.351 120.794 121.223 -0.130 0.000 2.027 49 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 49 L C 2.713 179.579 176.870 -0.006 0.000 1.074 49 L CA 2.093 56.909 54.840 -0.040 0.000 0.745 49 L CB -0.779 41.335 42.059 0.091 0.000 0.898 49 L HN 0.331 nan 8.230 nan 0.000 0.433 50 A N -0.782 122.040 122.820 0.003 0.000 1.978 50 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 50 A C 2.157 179.738 177.584 -0.005 0.000 1.170 50 A CA 1.913 53.955 52.037 0.007 0.000 0.636 50 A CB -0.494 18.512 19.000 0.010 0.000 0.810 50 A HN 0.544 nan 8.150 nan 0.000 0.448 51 K N -1.366 119.023 120.400 -0.018 0.000 2.404 51 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 51 K C 0.898 177.483 176.600 -0.024 0.000 1.023 51 K CA 0.380 56.655 56.287 -0.020 0.000 1.094 51 K CB 0.061 32.545 32.500 -0.026 0.000 0.841 51 K HN 0.577 nan 8.250 nan 0.000 0.523 52 G N 2.923 111.707 108.800 -0.027 0.000 2.283 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 52 G C -0.485 174.391 174.900 -0.039 0.000 1.029 52 G CA 0.373 45.458 45.100 -0.025 0.000 0.840 52 G HN 0.379 nan 8.290 nan 0.000 0.505 53 D N 0.282 120.644 120.400 -0.064 0.000 2.453 53 D HA 0.382 5.022 4.640 -0.000 0.000 0.223 53 D C 1.703 177.948 176.300 -0.091 0.000 1.183 53 D CA -0.126 53.833 54.000 -0.069 0.000 0.933 53 D CB 0.734 41.488 40.800 -0.075 0.000 1.038 53 D HN 0.052 nan 8.370 nan 0.000 0.513 54 V N 3.116 122.995 119.914 -0.058 0.000 2.407 54 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 54 V C 2.467 178.532 176.094 -0.047 0.000 1.055 54 V CA 1.679 63.950 62.300 -0.048 0.000 1.049 54 V CB -0.663 31.150 31.823 -0.016 0.000 0.662 54 V HN 0.504 nan 8.190 nan 0.000 0.455 55 T N 0.500 115.030 114.554 -0.040 0.000 2.746 55 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 55 T C 2.099 176.773 174.700 -0.044 0.000 1.039 55 T CA 1.701 63.784 62.100 -0.030 0.000 1.142 55 T CB -0.400 68.455 68.868 -0.022 0.000 0.866 55 T HN 0.587 nan 8.240 nan 0.000 0.444 56 A N 1.299 124.075 122.820 -0.074 0.000 1.902 56 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 56 A C 2.273 179.770 177.584 -0.144 0.000 1.181 56 A CA 1.567 53.548 52.037 -0.095 0.000 0.623 56 A CB -0.677 18.254 19.000 -0.114 0.000 0.818 56 A HN 0.544 nan 8.150 nan 0.000 0.443 57 Q N -0.692 118.961 119.800 -0.245 0.000 2.096 57 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 57 Q C 2.000 177.999 176.000 -0.002 0.000 0.982 57 Q CA 1.423 57.001 55.803 -0.376 0.000 0.850 57 Q CB -0.287 28.224 28.738 -0.378 0.000 0.901 57 Q HN 0.607 nan 8.270 nan 0.000 0.422 58 I N 0.413 120.990 120.570 0.012 0.000 2.252 58 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 58 I C 2.315 178.468 176.117 0.059 0.000 1.102 58 I CA 1.169 62.504 61.300 0.059 0.000 1.385 58 I CB -1.507 36.513 38.000 0.034 0.000 1.064 58 I HN 0.111 nan 8.210 nan 0.000 0.414 59 A N 0.585 123.422 122.820 0.029 0.000 2.019 59 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 59 A C 2.254 179.872 177.584 0.057 0.000 1.164 59 A CA 1.192 53.248 52.037 0.032 0.000 0.644 59 A CB -0.723 18.283 19.000 0.011 0.000 0.805 59 A HN 0.447 nan 8.150 nan 0.000 0.449 60 L N -0.856 120.417 121.223 0.083 0.000 2.591 60 L HA -0.042 4.298 4.340 -0.000 0.000 0.228 60 L C 2.418 179.394 176.870 0.177 0.000 1.133 60 L CA 0.153 55.075 54.840 0.136 0.000 0.880 60 L CB -0.263 41.905 42.059 0.181 0.000 1.033 60 L HN 0.453 nan 8.230 nan 0.000 0.450 61 Q N 0.431 120.329 119.800 0.163 0.000 2.050 61 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 61 Q C -0.402 175.668 176.000 0.117 0.000 0.980 61 Q CA 1.542 57.430 55.803 0.142 0.000 0.840 61 Q CB -1.050 27.759 28.738 0.118 0.000 0.898 61 Q HN 0.417 nan 8.270 nan 0.000 0.424 62 P HA -0.180 nan 4.420 nan 0.000 0.215 62 P C 0.860 178.251 177.300 0.152 0.000 1.153 62 P CA 1.916 65.078 63.100 0.104 0.000 0.853 62 P CB -0.083 31.652 31.700 0.059 0.000 0.788 63 A N -0.490 122.415 122.820 0.141 0.000 1.930 63 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 63 A C 2.120 179.816 177.584 0.187 0.000 1.175 63 A CA 1.058 53.202 52.037 0.180 0.000 0.627 63 A CB -1.549 17.533 19.000 0.138 0.000 0.815 63 A HN 0.125 nan 8.150 nan 0.000 0.443 64 L N -0.116 121.193 121.223 0.143 0.000 2.056 64 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 64 L C 2.237 179.158 176.870 0.085 0.000 1.078 64 L CA 2.583 57.480 54.840 0.095 0.000 0.749 64 L CB -0.831 41.261 42.059 0.055 0.000 0.901 64 L HN 0.545 nan 8.230 nan 0.000 0.433 65 K N -1.007 119.461 120.400 0.113 0.000 2.057 65 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 65 K C 2.224 178.924 176.600 0.166 0.000 1.050 65 K CA 1.518 57.870 56.287 0.108 0.000 0.935 65 K CB -0.348 32.221 32.500 0.115 0.000 0.715 65 K HN 0.225 nan 8.250 nan 0.000 0.439 66 F N 1.568 121.567 119.950 0.081 0.000 2.113 66 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 66 F C 1.492 177.353 175.800 0.101 0.000 1.103 66 F CA 1.986 60.057 58.000 0.119 0.000 1.248 66 F CB -0.060 39.024 39.000 0.140 0.000 0.999 66 F HN 0.141 nan 8.300 nan 0.000 0.475 67 N N -0.360 118.399 118.700 0.099 0.000 2.333 67 N HA 0.013 4.753 4.740 -0.000 0.000 0.178 67 N C 1.962 177.455 175.510 -0.027 0.000 1.018 67 N CA 0.863 53.900 53.050 -0.022 0.000 0.882 67 N CB -0.516 38.016 38.487 0.075 0.000 0.984 67 N HN 0.370 nan 8.380 nan 0.000 0.434 68 G N 0.244 109.041 108.800 -0.005 0.000 2.404 68 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 68 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 68 G C 1.570 176.438 174.900 -0.052 0.000 1.174 68 G CA 0.832 45.911 45.100 -0.036 0.000 0.780 68 G HN 0.371 nan 8.290 nan 0.000 0.537 69 G N 0.821 109.583 108.800 -0.063 0.000 2.442 69 G HA2 0.040 4.000 3.960 -0.000 0.000 0.219 69 G HA3 0.040 4.000 3.960 -0.000 0.000 0.219 69 G C 1.769 176.574 174.900 -0.158 0.000 1.141 69 G CA 1.388 46.419 45.100 -0.116 0.000 0.763 69 G HN 0.599 nan 8.290 nan 0.000 0.554 70 G N -0.103 108.611 108.800 -0.143 0.000 2.440 70 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 70 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 70 G C 1.642 176.576 174.900 0.057 0.000 1.154 70 G CA 1.416 46.471 45.100 -0.075 0.000 0.767 70 G HN 0.533 nan 8.290 nan 0.000 0.552 71 H N 0.751 119.785 119.070 -0.059 0.000 2.357 71 H HA 0.128 4.684 4.556 -0.000 0.000 0.301 71 H C 2.509 177.802 175.328 -0.058 0.000 1.082 71 H CA 1.200 57.275 56.048 0.045 0.000 1.342 71 H CB -0.289 29.494 29.762 0.034 0.000 1.389 71 H HN 0.334 nan 8.280 nan 0.000 0.511 72 I N 0.284 120.732 120.570 -0.203 0.000 2.142 72 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 72 I C 2.018 177.941 176.117 -0.324 0.000 1.078 72 I CA 1.336 62.460 61.300 -0.294 0.000 1.343 72 I CB -0.291 37.557 38.000 -0.253 0.000 1.046 72 I HN 0.292 nan 8.210 nan 0.000 0.405 73 N N 0.247 118.689 118.700 -0.430 0.000 2.120 73 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 73 N C 1.836 176.921 175.510 -0.709 0.000 1.024 73 N CA 1.612 54.227 53.050 -0.724 0.000 0.852 73 N CB -0.704 36.959 38.487 -1.375 0.000 1.003 73 N HN 0.487 nan 8.380 nan 0.000 0.424 74 H N 0.121 118.860 119.070 -0.551 0.000 2.395 74 H HA 0.158 4.714 4.556 -0.000 0.000 0.299 74 H C 2.133 176.980 175.328 -0.802 0.000 1.070 74 H CA 1.291 56.873 56.048 -0.778 0.000 1.356 74 H CB 0.017 29.183 29.762 -0.993 0.000 1.401 74 H HN 0.103 nan 8.280 nan 0.000 0.524 75 S N 0.070 115.602 115.700 -0.280 0.000 2.370 75 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 75 S C 2.150 176.750 174.600 0.001 0.000 1.033 75 S CA 1.221 59.449 58.200 0.046 0.000 1.011 75 S CB -0.161 63.038 63.200 -0.003 0.000 0.852 75 S HN 0.310 nan 8.310 nan 0.000 0.457 76 I N 0.096 120.628 120.570 -0.064 0.000 2.233 76 I HA -0.128 4.041 4.170 -0.000 0.000 0.243 76 I C 2.117 178.272 176.117 0.064 0.000 1.093 76 I CA 0.939 62.262 61.300 0.038 0.000 1.380 76 I CB -0.330 37.740 38.000 0.117 0.000 1.067 76 I HN 0.197 nan 8.210 nan 0.000 0.413 77 F N 1.326 121.132 119.950 -0.239 0.000 2.091 77 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 77 F C 2.120 177.885 175.800 -0.057 0.000 1.103 77 F CA 1.530 59.392 58.000 -0.231 0.000 1.228 77 F CB -0.766 38.006 39.000 -0.379 0.000 0.984 77 F HN 0.067 nan 8.300 nan 0.000 0.477 78 W N 0.119 121.493 121.300 0.123 0.000 2.338 78 W HA -0.254 4.406 4.660 -0.000 0.000 0.304 78 W C 2.701 179.257 176.519 0.062 0.000 1.212 78 W CA 1.359 58.730 57.345 0.043 0.000 1.264 78 W CB -1.288 28.199 29.460 0.044 0.000 1.142 78 W HN 0.097 nan 8.180 nan 0.000 0.512 79 T N -2.578 112.125 114.554 0.248 0.000 2.995 79 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 79 T C 1.164 175.915 174.700 0.084 0.000 1.091 79 T CA 1.355 63.556 62.100 0.168 0.000 1.128 79 T CB -0.789 68.156 68.868 0.128 0.000 0.891 79 T HN 0.280 nan 8.240 nan 0.000 0.492 80 N N 0.447 119.155 118.700 0.014 0.000 2.550 80 N HA 0.183 4.923 4.740 -0.000 0.000 0.186 80 N C -0.151 175.241 175.510 -0.195 0.000 1.110 80 N CA 0.153 53.148 53.050 -0.092 0.000 0.912 80 N CB -0.073 38.359 38.487 -0.092 0.000 0.968 80 N HN 0.439 nan 8.380 nan 0.000 0.448 81 L N -0.684 120.456 121.223 -0.138 0.000 2.333 81 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 81 L C -0.272 176.491 176.870 -0.179 0.000 1.010 81 L CA -0.669 54.045 54.840 -0.211 0.000 0.818 81 L CB 2.068 43.969 42.059 -0.264 0.000 1.306 81 L HN -0.229 nan 8.230 nan 0.000 0.430 82 S N 0.297 115.816 115.700 -0.301 0.000 2.543 82 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 82 S C -2.327 172.101 174.600 -0.286 0.000 1.149 82 S CA -0.891 57.127 58.200 -0.304 0.000 0.866 82 S CB 1.984 65.130 63.200 -0.091 0.000 1.111 82 S HN 0.419 nan 8.310 nan 0.000 0.457 83 P HA -0.082 nan 4.420 nan 0.000 0.218 83 P C 0.406 177.674 177.300 -0.053 0.000 1.149 83 P CA 1.397 64.411 63.100 -0.144 0.000 0.817 83 P CB -0.440 31.203 31.700 -0.095 0.000 0.785 84 N N -0.752 117.926 118.700 -0.037 0.000 2.276 84 N HA 0.160 4.900 4.740 -0.000 0.000 0.212 84 N C 1.001 176.521 175.510 0.016 0.000 1.127 84 N CA -0.291 52.761 53.050 0.003 0.000 0.834 84 N CB -0.481 38.016 38.487 0.017 0.000 1.014 84 N HN -0.044 nan 8.380 nan 0.000 0.491 85 G N -0.745 108.046 108.800 -0.015 0.000 2.485 85 G HA2 0.523 4.483 3.960 -0.000 0.000 0.260 85 G HA3 0.523 4.483 3.960 -0.000 0.000 0.260 85 G C 0.428 175.372 174.900 0.073 0.000 1.459 85 G CA -0.077 45.028 45.100 0.008 0.000 1.060 85 G HN 0.687 nan 8.290 nan 0.000 0.546 86 G N -3.046 105.841 108.800 0.145 0.000 2.631 86 G HA2 0.493 4.453 3.960 -0.000 0.000 0.504 86 G HA3 0.493 4.453 3.960 -0.000 0.000 0.504 86 G C 0.889 175.998 174.900 0.347 0.000 1.306 86 G CA 0.402 45.642 45.100 0.233 0.000 0.897 86 G HN 2.732 nan 8.290 nan 0.000 0.520 87 G N -0.508 108.443 108.800 0.250 0.000 2.547 87 G HA2 0.339 4.299 3.960 -0.000 0.000 0.271 87 G HA3 0.339 4.299 3.960 -0.000 0.000 0.271 87 G C 0.119 174.987 174.900 -0.053 0.000 1.209 87 G CA 1.544 46.700 45.100 0.094 0.000 0.959 87 G HN 2.501 nan 8.290 nan 0.000 0.563 88 E N 0.097 120.010 120.200 -0.478 0.000 2.429 88 E HA 0.702 5.052 4.350 -0.000 0.000 0.276 88 E C -2.831 173.149 176.600 -1.033 0.000 0.953 88 E CA -1.877 53.746 56.400 -1.296 0.000 0.787 88 E CB 2.646 31.213 29.700 -1.887 0.000 1.307 88 E HN 0.587 nan 8.360 nan 0.000 0.458 89 P HA 0.094 nan 4.420 nan 0.000 0.274 89 P C -1.189 175.856 177.300 -0.425 0.000 1.260 89 P CA -0.327 62.412 63.100 -0.601 0.000 0.793 89 P CB 0.485 31.858 31.700 -0.544 0.000 1.048 90 K N -1.011 119.246 120.400 -0.239 0.000 2.525 90 K HA 0.658 4.978 4.320 -0.000 0.000 0.254 90 K C -0.111 176.417 176.600 -0.122 0.000 0.934 90 K CA -0.617 55.562 56.287 -0.181 0.000 0.802 90 K CB 1.541 33.960 32.500 -0.134 0.000 1.295 90 K HN 0.792 nan 8.250 nan 0.000 0.433 91 G N 2.277 111.010 108.800 -0.111 0.000 2.418 91 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.206 91 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.206 91 G C 0.351 175.200 174.900 -0.085 0.000 1.202 91 G CA 0.002 45.059 45.100 -0.073 0.000 1.061 91 G HN 0.634 nan 8.290 nan 0.000 0.563 92 E N -0.167 120.003 120.200 -0.050 0.000 2.085 92 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 92 E C 2.608 179.070 176.600 -0.230 0.000 0.994 92 E CA 1.277 57.651 56.400 -0.043 0.000 0.801 92 E CB 0.003 29.765 29.700 0.103 0.000 0.743 92 E HN 0.390 nan 8.360 nan 0.000 0.453 93 L N 0.940 121.940 121.223 -0.372 0.000 2.012 93 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 93 L C 2.514 179.148 176.870 -0.393 0.000 1.073 93 L CA 0.914 55.368 54.840 -0.643 0.000 0.748 93 L CB -0.148 41.666 42.059 -0.409 0.000 0.891 93 L HN 0.192 nan 8.230 nan 0.000 0.431 94 L N 0.207 121.256 121.223 -0.290 0.000 2.046 94 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 94 L C 2.350 179.123 176.870 -0.161 0.000 1.077 94 L CA 1.999 56.687 54.840 -0.254 0.000 0.747 94 L CB -0.601 41.301 42.059 -0.263 0.000 0.896 94 L HN 0.287 nan 8.230 nan 0.000 0.432 95 E N -0.270 119.849 120.200 -0.134 0.000 2.110 95 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 95 E C 2.113 178.680 176.600 -0.054 0.000 0.988 95 E CA 1.393 57.749 56.400 -0.074 0.000 0.804 95 E CB -0.317 29.355 29.700 -0.047 0.000 0.745 95 E HN 0.568 nan 8.360 nan 0.000 0.458 96 A N 0.744 123.510 122.820 -0.090 0.000 1.898 96 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 96 A C 2.140 179.720 177.584 -0.007 0.000 1.181 96 A CA 1.337 53.355 52.037 -0.031 0.000 0.620 96 A CB -0.560 18.402 19.000 -0.063 0.000 0.819 96 A HN 0.302 nan 8.150 nan 0.000 0.442 97 I N 0.190 120.739 120.570 -0.035 0.000 2.127 97 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 97 I C 2.272 178.483 176.117 0.155 0.000 1.075 97 I CA 1.864 63.211 61.300 0.078 0.000 1.334 97 I CB -1.242 36.714 38.000 -0.073 0.000 1.040 97 I HN 0.391 nan 8.210 nan 0.000 0.405 98 K N 0.067 120.505 120.400 0.063 0.000 2.057 98 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 98 K C 2.254 178.871 176.600 0.029 0.000 1.049 98 K CA 1.064 57.387 56.287 0.060 0.000 0.931 98 K CB -0.212 32.300 32.500 0.020 0.000 0.714 98 K HN 0.231 nan 8.250 nan 0.000 0.440 99 R N 1.153 121.651 120.500 -0.002 0.000 2.073 99 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 99 R C 1.024 177.264 176.300 -0.101 0.000 1.134 99 R CA 1.917 57.999 56.100 -0.030 0.000 0.952 99 R CB 0.040 30.332 30.300 -0.012 0.000 0.850 99 R HN 0.162 nan 8.270 nan 0.000 0.433 100 D N -1.169 119.110 120.400 -0.202 0.000 2.346 100 D HA -0.026 4.614 4.640 -0.000 0.000 0.206 100 D C 0.662 176.482 176.300 -0.801 0.000 1.001 100 D CA 0.830 54.504 54.000 -0.544 0.000 0.871 100 D CB 0.284 40.617 40.800 -0.778 0.000 0.943 100 D HN 0.280 nan 8.370 nan 0.000 0.518 101 F N -0.996 118.967 119.950 0.022 0.000 2.798 101 F HA 0.335 4.862 4.527 -0.000 0.000 0.328 101 F C 1.827 177.646 175.800 0.032 0.000 1.098 101 F CA -0.006 58.022 58.000 0.047 0.000 1.172 101 F CB 1.302 40.376 39.000 0.123 0.000 1.072 101 F HN 0.010 nan 8.300 nan 0.000 0.555 102 G N 0.893 109.765 108.800 0.119 0.000 2.812 102 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 102 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 102 G C 0.275 175.224 174.900 0.083 0.000 1.275 102 G CA 0.172 45.319 45.100 0.079 0.000 0.769 102 G HN 0.820 nan 8.290 nan 0.000 0.527 103 S N -1.260 114.513 115.700 0.121 0.000 2.567 103 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 103 S C 0.287 174.979 174.600 0.153 0.000 1.152 103 S CA 0.413 58.678 58.200 0.107 0.000 0.835 103 S CB 1.211 64.447 63.200 0.061 0.000 1.115 103 S HN 1.351 nan 8.310 nan 0.000 0.459 104 F N 1.884 121.831 119.950 -0.006 0.000 2.095 104 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 104 F C 1.923 177.714 175.800 -0.015 0.000 1.104 104 F CA 2.437 60.433 58.000 -0.006 0.000 1.232 104 F CB -0.574 38.352 39.000 -0.122 0.000 0.987 104 F HN 0.900 nan 8.300 nan 0.000 0.475 105 D N -0.260 120.074 120.400 -0.109 0.000 2.149 105 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 105 D C 2.127 178.261 176.300 -0.277 0.000 0.990 105 D CA 1.556 55.398 54.000 -0.264 0.000 0.839 105 D CB -0.080 40.651 40.800 -0.115 0.000 0.948 105 D HN 0.294 nan 8.370 nan 0.000 0.460 106 K N -0.849 119.478 120.400 -0.122 0.000 2.097 106 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 106 K C 2.019 178.546 176.600 -0.122 0.000 1.050 106 K CA 0.861 57.103 56.287 -0.074 0.000 0.938 106 K CB -0.309 32.216 32.500 0.042 0.000 0.718 106 K HN 0.236 nan 8.250 nan 0.000 0.442 107 F N 2.604 122.390 119.950 -0.273 0.000 2.102 107 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 107 F C 1.749 177.251 175.800 -0.498 0.000 1.105 107 F CA 1.531 59.251 58.000 -0.467 0.000 1.239 107 F CB -0.153 38.562 39.000 -0.475 0.000 0.991 107 F HN -0.187 nan 8.300 nan 0.000 0.474 108 K N 0.149 119.848 120.400 -1.169 0.000 2.063 108 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 108 K C 2.180 178.350 176.600 -0.717 0.000 1.048 108 K CA 1.894 57.345 56.287 -1.394 0.000 0.928 108 K CB -0.406 31.142 32.500 -1.588 0.000 0.713 108 K HN 0.505 nan 8.250 nan 0.000 0.442 109 E N 1.293 121.195 120.200 -0.496 0.000 2.106 109 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 109 E C 1.610 178.083 176.600 -0.211 0.000 0.984 109 E CA 1.275 57.510 56.400 -0.276 0.000 0.806 109 E CB 0.224 29.807 29.700 -0.195 0.000 0.750 109 E HN 0.181 nan 8.360 nan 0.000 0.458 110 K N 0.093 120.347 120.400 -0.244 0.000 2.025 110 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 110 K C 2.191 178.692 176.600 -0.165 0.000 1.049 110 K CA 0.993 57.188 56.287 -0.155 0.000 0.933 110 K CB -0.173 32.269 32.500 -0.098 0.000 0.714 110 K HN 0.132 nan 8.250 nan 0.000 0.438 111 L N 1.356 122.397 121.223 -0.304 0.000 2.141 111 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 111 L C 1.867 178.682 176.870 -0.092 0.000 1.094 111 L CA 1.859 56.590 54.840 -0.183 0.000 0.763 111 L CB -0.585 41.313 42.059 -0.268 0.000 0.908 111 L HN 0.091 nan 8.230 nan 0.000 0.437 112 T N -0.266 114.251 114.554 -0.061 0.000 2.777 112 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 112 T C 1.938 176.601 174.700 -0.061 0.000 1.040 112 T CA 1.207 63.291 62.100 -0.027 0.000 1.141 112 T CB -0.425 68.457 68.868 0.023 0.000 0.868 112 T HN 0.506 nan 8.240 nan 0.000 0.444 113 A N 1.560 124.342 122.820 -0.063 0.000 1.908 113 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 113 A C 2.630 180.196 177.584 -0.029 0.000 1.181 113 A CA 1.938 53.949 52.037 -0.044 0.000 0.627 113 A CB -1.114 17.864 19.000 -0.037 0.000 0.818 113 A HN 0.508 nan 8.150 nan 0.000 0.445 114 A N -0.663 122.145 122.820 -0.021 0.000 1.930 114 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 114 A C 2.442 180.022 177.584 -0.006 0.000 1.175 114 A CA 2.050 54.091 52.037 0.007 0.000 0.627 114 A CB -0.748 18.275 19.000 0.038 0.000 0.815 114 A HN 0.471 nan 8.150 nan 0.000 0.443 115 S N -0.403 115.271 115.700 -0.044 0.000 2.357 115 S HA -0.095 4.375 4.470 -0.000 0.000 0.221 115 S C 1.812 176.371 174.600 -0.068 0.000 1.031 115 S CA 1.360 59.516 58.200 -0.072 0.000 0.982 115 S CB -0.425 62.691 63.200 -0.140 0.000 0.853 115 S HN 0.316 nan 8.310 nan 0.000 0.458 116 V N 1.756 121.626 119.914 -0.073 0.000 2.626 116 V HA -0.056 4.064 4.120 -0.000 0.000 0.252 116 V C 2.419 178.488 176.094 -0.042 0.000 1.067 116 V CA 1.661 63.919 62.300 -0.069 0.000 1.081 116 V CB -1.230 30.550 31.823 -0.072 0.000 0.686 116 V HN 0.598 nan 8.190 nan 0.000 0.468 117 G N -0.362 108.421 108.800 -0.029 0.000 2.650 117 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.214 117 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.214 117 G C 0.687 175.581 174.900 -0.010 0.000 1.136 117 G CA 0.054 45.145 45.100 -0.014 0.000 0.789 117 G HN 0.374 nan 8.290 nan 0.000 0.536 118 V N 1.282 121.187 119.914 -0.014 0.000 2.493 118 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 118 V C 0.146 176.220 176.094 -0.034 0.000 1.016 118 V CA 0.369 62.660 62.300 -0.015 0.000 1.097 118 V CB 0.832 32.643 31.823 -0.021 0.000 0.947 118 V HN 0.375 nan 8.190 nan 0.000 0.479 119 Q N 4.070 123.850 119.800 -0.033 0.000 2.390 119 Q HA 0.569 4.909 4.340 -0.000 0.000 0.249 119 Q C 0.704 176.658 176.000 -0.077 0.000 0.996 119 Q CA 0.507 56.284 55.803 -0.044 0.000 0.899 119 Q CB 1.449 30.170 28.738 -0.029 0.000 1.216 119 Q HN 1.096 nan 8.270 nan 0.000 0.465 120 G N 1.675 110.409 108.800 -0.111 0.000 2.451 120 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.208 120 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.208 120 G C -0.625 174.100 174.900 -0.291 0.000 1.248 120 G CA -0.775 44.216 45.100 -0.182 0.000 0.989 120 G HN 0.495 nan 8.290 nan 0.000 0.559 121 S N 0.117 115.525 115.700 -0.488 0.000 2.610 121 S HA 0.833 5.303 4.470 -0.000 0.000 0.273 121 S C 0.739 175.024 174.600 -0.525 0.000 1.274 121 S CA 0.900 58.556 58.200 -0.908 0.000 1.023 121 S CB 1.164 63.188 63.200 -1.959 0.000 0.962 121 S HN 2.297 nan 8.310 nan 0.000 0.523 122 G N 0.201 108.767 108.800 -0.389 0.000 2.333 122 G HA2 0.416 4.376 3.960 -0.000 0.000 0.288 122 G HA3 0.416 4.376 3.960 -0.000 0.000 0.288 122 G C -2.654 172.355 174.900 0.182 0.000 1.286 122 G CA -0.925 44.273 45.100 0.165 0.000 0.865 122 G HN 0.548 nan 8.290 nan 0.000 0.506 123 W N -0.626 120.736 121.300 0.103 0.000 3.032 123 W HA 0.662 5.322 4.660 -0.000 0.000 0.335 123 W C 0.272 176.737 176.519 -0.091 0.000 1.154 123 W CA -0.203 57.100 57.345 -0.068 0.000 1.204 123 W CB 2.413 31.826 29.460 -0.077 0.000 1.416 123 W HN 0.951 nan 8.180 nan 0.000 0.521 124 G N 1.000 109.767 108.800 -0.054 0.000 2.379 124 G HA2 0.630 4.589 3.960 -0.000 0.000 0.327 124 G HA3 0.630 4.589 3.960 -0.000 0.000 0.327 124 G C -2.063 172.729 174.900 -0.179 0.000 1.145 124 G CA -0.462 44.620 45.100 -0.031 0.000 0.905 124 G HN 0.421 nan 8.290 nan 0.000 0.466 125 W N 1.045 122.425 121.300 0.134 0.000 2.936 125 W HA 0.541 5.201 4.660 -0.000 0.000 0.338 125 W C -0.770 175.856 176.519 0.178 0.000 1.121 125 W CA -0.920 56.511 57.345 0.144 0.000 1.209 125 W CB 2.413 31.941 29.460 0.112 0.000 1.420 125 W HN 0.441 nan 8.180 nan 0.000 0.516 126 L N 3.137 124.663 121.223 0.505 0.000 2.298 126 L HA 0.936 5.276 4.340 -0.000 0.000 0.284 126 L C -0.148 176.999 176.870 0.460 0.000 1.013 126 L CA -0.052 55.070 54.840 0.470 0.000 0.824 126 L CB 0.528 42.893 42.059 0.510 0.000 1.221 126 L HN 0.468 nan 8.230 nan 0.000 0.418 127 G N 3.202 112.243 108.800 0.403 0.000 2.816 127 G HA2 0.554 4.514 3.960 -0.000 0.000 0.288 127 G HA3 0.554 4.514 3.960 -0.000 0.000 0.288 127 G C -1.915 173.224 174.900 0.399 0.000 1.334 127 G CA -0.566 44.739 45.100 0.342 0.000 0.978 127 G HN 0.464 nan 8.290 nan 0.000 0.493 128 F N 1.064 121.121 119.950 0.178 0.000 2.493 128 F HA 0.533 5.060 4.527 -0.000 0.000 0.329 128 F C -0.393 175.479 175.800 0.121 0.000 1.126 128 F CA -1.460 56.645 58.000 0.174 0.000 0.937 128 F CB 2.087 41.160 39.000 0.123 0.000 1.146 128 F HN 0.328 nan 8.300 nan 0.000 0.442 129 N N 6.139 124.518 118.700 -0.534 0.000 2.500 129 N HA 0.153 4.893 4.740 -0.000 0.000 0.236 129 N C 0.568 175.589 175.510 -0.814 0.000 1.022 129 N CA 0.026 52.818 53.050 -0.430 0.000 0.935 129 N CB 0.983 39.375 38.487 -0.160 0.000 1.147 129 N HN 0.795 nan 8.380 nan 0.000 0.512 130 K N 2.063 122.171 120.400 -0.487 0.000 2.097 130 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 130 K C 1.312 177.775 176.600 -0.228 0.000 1.049 130 K CA 1.156 57.281 56.287 -0.270 0.000 0.933 130 K CB 0.241 32.740 32.500 -0.001 0.000 0.717 130 K HN 0.624 nan 8.250 nan 0.000 0.442 131 E N 0.690 120.765 120.200 -0.209 0.000 2.077 131 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 131 E C 1.907 178.364 176.600 -0.238 0.000 0.989 131 E CA 0.971 57.269 56.400 -0.170 0.000 0.800 131 E CB 0.281 29.903 29.700 -0.130 0.000 0.746 131 E HN 0.073 nan 8.360 nan 0.000 0.452 132 R N -0.743 119.524 120.500 -0.387 0.000 2.246 132 R HA 0.070 4.410 4.340 -0.000 0.000 0.199 132 R C 1.152 177.107 176.300 -0.575 0.000 0.984 132 R CA 0.831 56.580 56.100 -0.585 0.000 1.015 132 R CB 0.048 29.683 30.300 -1.107 0.000 0.930 132 R HN 0.351 nan 8.270 nan 0.000 0.475 133 G N 2.464 110.963 108.800 -0.500 0.000 2.246 133 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 133 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 133 G C -0.088 174.744 174.900 -0.115 0.000 1.055 133 G CA 1.055 45.994 45.100 -0.267 0.000 0.851 133 G HN 0.723 nan 8.290 nan 0.000 0.500 134 H N -3.206 115.676 119.070 -0.314 0.000 2.990 134 H HA 0.697 5.253 4.556 -0.000 0.000 0.336 134 H C -0.163 175.145 175.328 -0.033 0.000 1.306 134 H CA -1.623 54.399 56.048 -0.043 0.000 1.118 134 H CB 1.113 30.843 29.762 -0.054 0.000 1.856 134 H HN 0.125 nan 8.280 nan 0.000 0.538 135 L N 0.886 122.291 121.223 0.303 0.000 2.453 135 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 135 L C -0.013 176.950 176.870 0.155 0.000 1.179 135 L CA 0.033 55.074 54.840 0.334 0.000 0.813 135 L CB 1.053 43.363 42.059 0.418 0.000 1.110 135 L HN 0.631 nan 8.230 nan 0.000 0.466 136 Q N 1.474 121.474 119.800 0.334 0.000 2.386 136 Q HA 0.479 4.819 4.340 -0.000 0.000 0.274 136 Q C -1.657 174.573 176.000 0.382 0.000 1.011 136 Q CA -0.539 55.435 55.803 0.286 0.000 0.867 136 Q CB 2.475 31.310 28.738 0.162 0.000 1.409 136 Q HN 0.517 nan 8.270 nan 0.000 0.395 137 I N 2.180 122.980 120.570 0.383 0.000 2.437 137 I HA 0.812 4.982 4.170 -0.000 0.000 0.298 137 I C -0.346 175.915 176.117 0.240 0.000 0.984 137 I CA -0.454 61.032 61.300 0.310 0.000 1.214 137 I CB 1.728 39.875 38.000 0.246 0.000 1.365 137 I HN 0.726 nan 8.210 nan 0.000 0.469 138 A N 4.568 127.541 122.820 0.255 0.000 2.606 138 A HA 0.904 5.224 4.320 -0.000 0.000 0.293 138 A C -1.440 176.309 177.584 0.274 0.000 1.082 138 A CA -0.578 51.592 52.037 0.220 0.000 0.685 138 A CB 1.717 20.826 19.000 0.181 0.000 1.284 138 A HN 0.753 nan 8.150 nan 0.000 0.408 139 A N -0.026 122.928 122.820 0.222 0.000 2.365 139 A HA 0.696 5.016 4.320 -0.000 0.000 0.318 139 A C -0.578 177.156 177.584 0.251 0.000 1.091 139 A CA -0.419 51.766 52.037 0.246 0.000 0.763 139 A CB 0.779 19.870 19.000 0.151 0.000 1.248 139 A HN 1.336 nan 8.150 nan 0.000 0.442 140 C N 3.188 122.692 119.300 0.340 0.000 2.507 140 C HA 0.773 5.233 4.460 -0.000 0.000 0.319 140 C C -2.398 172.767 174.990 0.291 0.000 1.208 140 C CA -0.982 58.205 59.018 0.282 0.000 1.619 140 C CB 1.703 29.618 27.740 0.292 0.000 2.230 140 C HN 0.755 nan 8.230 nan 0.000 0.492 141 P HA 0.236 nan 4.420 nan 0.000 0.281 141 P C -0.059 177.422 177.300 0.301 0.000 1.249 141 P CA 0.363 63.576 63.100 0.190 0.000 0.810 141 P CB 0.706 32.475 31.700 0.114 0.000 1.008 142 N N 1.216 120.092 118.700 0.293 0.000 1.194 142 N HA -0.234 4.506 4.740 -0.000 0.000 0.131 142 N C 0.840 176.916 175.510 0.943 0.000 0.688 142 N CA 1.168 54.575 53.050 0.595 0.000 0.927 142 N CB -1.385 37.417 38.487 0.525 0.000 1.224 142 N HN 0.575 nan 8.380 nan 0.000 0.529 143 Q N 1.611 121.841 119.800 0.716 0.000 2.198 143 Q HA 0.201 4.541 4.340 -0.000 0.000 0.209 143 Q C -0.885 175.213 176.000 0.163 0.000 0.848 143 Q CA 0.075 56.096 55.803 0.362 0.000 0.974 143 Q CB -0.213 28.524 28.738 -0.000 0.000 1.115 143 Q HN 0.419 nan 8.270 nan 0.000 0.494 144 D N 3.833 124.364 120.400 0.218 0.000 2.502 144 D HA 0.011 4.651 4.640 -0.000 0.000 0.249 144 D C -2.107 174.174 176.300 -0.032 0.000 1.188 144 D CA -0.688 53.368 54.000 0.093 0.000 0.890 144 D CB 0.585 41.452 40.800 0.111 0.000 1.140 144 D HN 0.115 nan 8.370 nan 0.000 0.505 145 P HA -0.005 nan 4.420 nan 0.000 0.275 145 P C 0.784 177.872 177.300 -0.354 0.000 1.228 145 P CA -0.651 62.274 63.100 -0.293 0.000 0.786 145 P CB 1.258 32.802 31.700 -0.260 0.000 0.927 146 L N 3.163 123.992 121.223 -0.657 0.000 1.970 146 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 146 L C 2.737 179.383 176.870 -0.374 0.000 1.071 146 L CA 2.095 56.546 54.840 -0.648 0.000 0.751 146 L CB -1.298 40.045 42.059 -1.193 0.000 0.889 146 L HN 0.462 nan 8.230 nan 0.000 0.432 147 Q N -1.141 118.446 119.800 -0.354 0.000 2.079 147 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 147 Q C 1.999 177.909 176.000 -0.151 0.000 0.974 147 Q CA 1.476 57.154 55.803 -0.209 0.000 0.840 147 Q CB -0.441 28.189 28.738 -0.179 0.000 0.898 147 Q HN 0.646 nan 8.270 nan 0.000 0.430 148 G N -0.417 108.288 108.800 -0.158 0.000 2.448 148 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 148 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 148 G C 1.376 176.226 174.900 -0.082 0.000 1.127 148 G CA 1.425 46.461 45.100 -0.108 0.000 0.766 148 G HN 0.561 nan 8.290 nan 0.000 0.552 149 T N -3.416 111.081 114.554 -0.094 0.000 2.990 149 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 149 T C 2.065 176.735 174.700 -0.049 0.000 1.039 149 T CA 1.522 63.588 62.100 -0.056 0.000 1.036 149 T CB 0.221 69.066 68.868 -0.039 0.000 0.994 149 T HN 0.290 nan 8.240 nan 0.000 0.489 150 T N -2.898 111.613 114.554 -0.073 0.000 2.959 150 T HA 0.517 4.867 4.350 -0.000 0.000 0.254 150 T C 1.969 176.638 174.700 -0.052 0.000 1.003 150 T CA 0.885 62.955 62.100 -0.051 0.000 0.950 150 T CB 0.029 68.869 68.868 -0.047 0.000 1.090 150 T HN 0.933 nan 8.240 nan 0.000 0.503 151 G N 1.671 110.429 108.800 -0.071 0.000 2.225 151 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 151 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 151 G C -0.012 174.855 174.900 -0.056 0.000 0.988 151 G CA 0.196 45.261 45.100 -0.059 0.000 0.625 151 G HN 0.655 nan 8.290 nan 0.000 0.527 152 L N 1.254 122.441 121.223 -0.061 0.000 2.426 152 L HA 0.426 4.766 4.340 -0.000 0.000 0.271 152 L C 1.108 177.953 176.870 -0.042 0.000 1.169 152 L CA -0.496 54.325 54.840 -0.031 0.000 0.836 152 L CB 0.766 42.819 42.059 -0.010 0.000 1.112 152 L HN 0.097 nan 8.230 nan 0.000 0.465 153 I N 5.031 125.630 120.570 0.049 0.000 2.371 153 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 153 I C -1.851 174.298 176.117 0.055 0.000 1.028 153 I CA -1.833 59.496 61.300 0.049 0.000 1.345 153 I CB 1.095 39.181 38.000 0.145 0.000 1.407 153 I HN 0.347 nan 8.210 nan 0.000 0.501 154 P HA 0.113 nan 4.420 nan 0.000 0.271 154 P C -0.078 177.340 177.300 0.196 0.000 1.220 154 P CA 0.058 63.151 63.100 -0.012 0.000 0.768 154 P CB 1.551 33.045 31.700 -0.343 0.000 0.848 155 L N 2.332 123.758 121.223 0.338 0.000 2.586 155 L HA 0.324 4.664 4.340 -0.000 0.000 0.204 155 L C 0.661 177.715 176.870 0.307 0.000 1.053 155 L CA 0.251 55.277 54.840 0.310 0.000 0.856 155 L CB 0.041 42.307 42.059 0.346 0.000 1.192 155 L HN 0.262 nan 8.230 nan 0.000 0.484 156 L N 0.476 121.921 121.223 0.370 0.000 2.470 156 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 156 L C -0.682 176.251 176.870 0.104 0.000 0.964 156 L CA -0.225 54.736 54.840 0.202 0.000 0.839 156 L CB 1.744 43.882 42.059 0.132 0.000 1.276 156 L HN -0.039 nan 8.230 nan 0.000 0.403 157 G N 4.590 113.252 108.800 -0.231 0.000 2.452 157 G HA2 0.674 4.634 3.960 -0.000 0.000 0.324 157 G HA3 0.674 4.634 3.960 -0.000 0.000 0.324 157 G C -1.520 173.173 174.900 -0.346 0.000 1.214 157 G CA -0.411 44.108 45.100 -0.968 0.000 0.947 157 G HN 0.413 nan 8.290 nan 0.000 0.478 158 I N 1.668 121.977 120.570 -0.436 0.000 2.420 158 I HA 0.220 4.390 4.170 -0.000 0.000 0.282 158 I C -0.581 175.169 176.117 -0.611 0.000 1.019 158 I CA -0.967 60.123 61.300 -0.351 0.000 1.130 158 I CB 1.810 39.592 38.000 -0.363 0.000 1.262 158 I HN 0.329 nan 8.210 nan 0.000 0.454 159 D N 5.611 125.276 120.400 -1.226 0.000 2.358 159 D HA 0.138 4.778 4.640 -0.000 0.000 0.258 159 D C 0.783 176.683 176.300 -0.667 0.000 1.223 159 D CA 0.149 53.086 54.000 -1.771 0.000 0.886 159 D CB 1.126 40.607 40.800 -2.198 0.000 1.120 159 D HN 0.341 nan 8.370 nan 0.000 0.482 160 V N 1.540 121.167 119.914 -0.478 0.000 3.271 160 V HA 0.349 4.469 4.120 -0.000 0.000 0.327 160 V C 0.397 176.448 176.094 -0.072 0.000 1.389 160 V CA -1.039 61.201 62.300 -0.100 0.000 1.156 160 V CB -1.174 30.609 31.823 -0.066 0.000 1.103 160 V HN 0.285 nan 8.190 nan 0.000 0.453 161 W N 1.726 122.681 121.300 -0.575 0.000 2.170 161 W HA 0.292 4.952 4.660 -0.000 0.000 0.342 161 W C 1.594 177.658 176.519 -0.757 0.000 1.294 161 W CA 0.158 57.117 57.345 -0.644 0.000 1.246 161 W CB 0.459 29.300 29.460 -1.032 0.000 1.156 161 W HN 0.231 nan 8.180 nan 0.000 0.572 162 E N 0.501 120.414 120.200 -0.479 0.000 2.204 162 E HA -0.269 4.080 4.350 -0.000 0.000 0.195 162 E C 1.914 178.095 176.600 -0.699 0.000 0.990 162 E CA 1.460 57.394 56.400 -0.777 0.000 0.821 162 E CB -0.253 29.163 29.700 -0.473 0.000 0.750 162 E HN 0.640 nan 8.360 nan 0.000 0.477 163 H N -0.746 118.114 119.070 -0.350 0.000 2.545 163 H HA 0.156 4.712 4.556 -0.000 0.000 0.282 163 H C 1.665 176.686 175.328 -0.513 0.000 1.020 163 H CA 0.779 56.599 56.048 -0.381 0.000 1.243 163 H CB 0.049 29.519 29.762 -0.488 0.000 1.377 163 H HN 0.095 nan 8.280 nan 0.000 0.581 164 A N 0.583 123.036 122.820 -0.613 0.000 2.208 164 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 164 A C 1.275 178.666 177.584 -0.321 0.000 1.161 164 A CA 0.660 52.439 52.037 -0.431 0.000 0.782 164 A CB -0.498 18.257 19.000 -0.409 0.000 0.816 164 A HN 0.771 nan 8.150 nan 0.000 0.477 165 Y N -7.889 112.179 120.300 -0.387 0.000 2.580 165 Y HA 0.262 4.812 4.550 -0.000 0.000 0.290 165 Y C 1.441 177.327 175.900 -0.024 0.000 0.981 165 Y CA -0.368 57.556 58.100 -0.293 0.000 1.120 165 Y CB -0.253 37.695 38.460 -0.854 0.000 1.415 165 Y HN -0.033 nan 8.280 nan 0.000 0.588 166 Y N 2.164 122.181 120.300 -0.473 0.000 2.151 166 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 166 Y C 2.049 177.923 175.900 -0.042 0.000 1.166 166 Y CA 2.470 60.448 58.100 -0.204 0.000 1.163 166 Y CB -0.159 38.127 38.460 -0.291 0.000 0.974 166 Y HN 0.260 nan 8.280 nan 0.000 0.511 167 L N -0.420 120.847 121.223 0.073 0.000 2.191 167 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 167 L C 2.415 179.251 176.870 -0.056 0.000 1.103 167 L CA 1.831 56.689 54.840 0.031 0.000 0.769 167 L CB -0.375 41.708 42.059 0.039 0.000 0.908 167 L HN 0.346 nan 8.230 nan 0.000 0.438 168 Q N -1.247 118.502 119.800 -0.086 0.000 2.387 168 Q HA -0.055 4.285 4.340 -0.000 0.000 0.212 168 Q C 1.396 177.141 176.000 -0.425 0.000 0.925 168 Q CA 0.549 56.184 55.803 -0.279 0.000 0.901 168 Q CB 0.324 28.834 28.738 -0.380 0.000 1.020 168 Q HN 0.478 nan 8.270 nan 0.000 0.545 169 Y N 0.074 120.374 120.300 -0.001 0.000 2.481 169 Y HA 0.267 4.817 4.550 -0.000 0.000 0.247 169 Y C 0.251 176.067 175.900 -0.141 0.000 1.151 169 Y CA -0.471 57.620 58.100 -0.015 0.000 1.238 169 Y CB 0.786 39.286 38.460 0.067 0.000 1.179 169 Y HN -0.051 nan 8.280 nan 0.000 0.524 170 K N 0.396 120.625 120.400 -0.284 0.000 1.898 170 K HA -0.313 4.007 4.320 -0.000 0.000 0.256 170 K C 0.944 177.186 176.600 -0.596 0.000 1.652 170 K CA 1.615 57.352 56.287 -0.916 0.000 0.589 170 K CB -1.313 30.890 32.500 -0.494 0.000 0.785 170 K HN 0.427 nan 8.250 nan 0.000 0.824 171 N N 0.855 119.380 118.700 -0.291 0.000 2.520 171 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 171 N C 0.090 175.667 175.510 0.113 0.000 1.068 171 N CA 1.172 54.299 53.050 0.130 0.000 0.911 171 N CB -0.058 38.516 38.487 0.145 0.000 0.961 171 N HN 0.186 nan 8.380 nan 0.000 0.446 172 V N 2.268 122.210 119.914 0.048 0.000 2.153 172 V HA 0.147 4.266 4.120 -0.000 0.000 0.250 172 V C 1.812 177.847 176.094 -0.097 0.000 1.334 172 V CA -0.349 61.954 62.300 0.006 0.000 1.249 172 V CB -0.167 31.670 31.823 0.023 0.000 1.371 172 V HN 0.254 nan 8.190 nan 0.000 0.498 173 R N 4.154 124.533 120.500 -0.202 0.000 2.105 173 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 173 R C -0.615 175.486 176.300 -0.331 0.000 1.135 173 R CA 1.599 57.386 56.100 -0.521 0.000 0.967 173 R CB -0.616 29.421 30.300 -0.439 0.000 0.861 173 R HN 0.483 nan 8.270 nan 0.000 0.442 174 P HA -0.128 nan 4.420 nan 0.000 0.218 174 P C 0.255 177.443 177.300 -0.186 0.000 1.148 174 P CA 1.327 64.332 63.100 -0.159 0.000 0.822 174 P CB -0.015 31.629 31.700 -0.093 0.000 0.784 175 D N -2.123 118.161 120.400 -0.193 0.000 2.178 175 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 175 D C 1.827 177.779 176.300 -0.579 0.000 0.974 175 D CA 0.992 54.861 54.000 -0.219 0.000 0.841 175 D CB -0.840 39.950 40.800 -0.016 0.000 0.953 175 D HN 0.297 nan 8.370 nan 0.000 0.478 176 Y N 1.081 120.813 120.300 -0.948 0.000 2.163 176 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 176 Y C 2.085 177.632 175.900 -0.588 0.000 1.136 176 Y CA 1.021 58.455 58.100 -1.110 0.000 1.147 176 Y CB -0.081 37.847 38.460 -0.888 0.000 0.987 176 Y HN -0.148 nan 8.280 nan 0.000 0.509 177 L N 1.389 122.231 121.223 -0.635 0.000 2.017 177 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 177 L C 2.494 179.148 176.870 -0.359 0.000 1.073 177 L CA 2.260 56.735 54.840 -0.608 0.000 0.745 177 L CB -1.339 40.519 42.059 -0.335 0.000 0.894 177 L HN 0.365 nan 8.230 nan 0.000 0.432 178 K N -0.109 120.197 120.400 -0.157 0.000 2.074 178 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 178 K C 1.997 178.616 176.600 0.031 0.000 1.048 178 K CA 1.847 58.157 56.287 0.037 0.000 0.926 178 K CB 0.037 32.533 32.500 -0.006 0.000 0.713 178 K HN 0.267 nan 8.250 nan 0.000 0.444 179 A N 1.380 124.137 122.820 -0.105 0.000 1.897 179 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 179 A C 2.132 179.627 177.584 -0.148 0.000 1.181 179 A CA 1.243 53.276 52.037 -0.005 0.000 0.620 179 A CB -0.541 18.544 19.000 0.142 0.000 0.821 179 A HN 0.494 nan 8.150 nan 0.000 0.443 180 I N -1.528 118.825 120.570 -0.362 0.000 2.423 180 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 180 I C 2.071 177.945 176.117 -0.405 0.000 1.151 180 I CA 1.271 62.301 61.300 -0.449 0.000 1.421 180 I CB -0.116 37.438 38.000 -0.743 0.000 1.079 180 I HN 0.620 nan 8.210 nan 0.000 0.431 181 W N 0.962 122.136 121.300 -0.210 0.000 2.364 181 W HA -0.201 4.459 4.660 0.000 0.000 0.281 181 W C 2.246 178.711 176.519 -0.091 0.000 1.219 181 W CA 0.619 57.905 57.345 -0.097 0.000 1.220 181 W CB -0.562 28.872 29.460 -0.044 0.000 1.127 181 W HN 0.180 nan 8.180 nan 0.000 0.556 182 N N 0.189 118.853 118.700 -0.060 0.000 2.453 182 N HA -0.102 4.638 4.740 -0.000 0.000 0.183 182 N C 1.408 176.777 175.510 -0.235 0.000 1.041 182 N CA 1.761 54.664 53.050 -0.246 0.000 0.900 182 N CB -0.201 37.783 38.487 -0.838 0.000 0.961 182 N HN 0.263 nan 8.380 nan 0.000 0.443 183 V N -2.391 117.389 119.914 -0.223 0.000 3.477 183 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 183 V C 0.574 176.543 176.094 -0.209 0.000 1.433 183 V CA -0.459 61.732 62.300 -0.182 0.000 1.052 183 V CB 0.031 31.750 31.823 -0.172 0.000 0.895 183 V HN -0.144 nan 8.190 nan 0.000 0.438 184 I N 3.523 123.960 120.570 -0.223 0.000 2.741 184 I HA 0.097 4.267 4.170 -0.000 0.000 0.288 184 I C 0.589 176.437 176.117 -0.449 0.000 1.192 184 I CA 0.768 61.807 61.300 -0.436 0.000 1.426 184 I CB -0.234 37.383 38.000 -0.640 0.000 1.367 184 I HN 0.320 nan 8.210 nan 0.000 0.563 185 N N 6.682 125.152 118.700 -0.382 0.000 2.663 185 N HA 0.031 4.771 4.740 -0.000 0.000 0.250 185 N C 0.623 176.020 175.510 -0.188 0.000 1.129 185 N CA -0.216 52.717 53.050 -0.194 0.000 0.995 185 N CB 0.043 38.474 38.487 -0.093 0.000 1.324 185 N HN 0.441 nan 8.380 nan 0.000 0.512 186 W N 1.333 122.671 121.300 0.062 0.000 2.421 186 W HA -0.042 4.618 4.660 0.000 0.000 0.270 186 W C 2.007 178.553 176.519 0.046 0.000 1.233 186 W CA 0.131 57.514 57.345 0.064 0.000 1.226 186 W CB 0.232 29.714 29.460 0.038 0.000 1.121 186 W HN 0.576 nan 8.180 nan 0.000 0.579 187 E N 0.836 121.162 120.200 0.210 0.000 2.077 187 E HA -0.271 4.079 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 1.345 57.832 56.400 0.145 0.000 0.800 187 E CB -0.444 29.316 29.700 0.100 0.000 0.746 187 E HN 0.233 nan 8.360 nan 0.000 0.452 188 N N 0.277 119.036 118.700 0.098 0.000 2.216 188 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 188 N C 1.916 177.493 175.510 0.112 0.000 1.017 188 N CA 1.183 54.285 53.050 0.087 0.000 0.861 188 N CB 0.127 38.651 38.487 0.061 0.000 0.986 188 N HN 0.086 nan 8.380 nan 0.000 0.428 189 V N 1.040 121.029 119.914 0.125 0.000 2.407 189 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 189 V C 2.349 178.595 176.094 0.252 0.000 1.055 189 V CA 1.883 64.297 62.300 0.190 0.000 1.049 189 V CB -0.957 31.001 31.823 0.225 0.000 0.662 189 V HN 0.383 nan 8.190 nan 0.000 0.455 190 T N -0.416 114.287 114.554 0.248 0.000 2.746 190 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 190 T C 1.818 176.637 174.700 0.199 0.000 1.039 190 T CA 1.643 63.872 62.100 0.216 0.000 1.142 190 T CB -0.210 68.754 68.868 0.159 0.000 0.866 190 T HN 0.597 nan 8.240 nan 0.000 0.444 191 E N 0.816 121.102 120.200 0.143 0.000 2.077 191 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 191 E C 2.566 179.216 176.600 0.083 0.000 0.989 191 E CA 0.869 57.328 56.400 0.098 0.000 0.800 191 E CB -0.100 29.646 29.700 0.078 0.000 0.746 191 E HN 0.378 nan 8.360 nan 0.000 0.452 192 R N -0.234 120.330 120.500 0.107 0.000 2.096 192 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 192 R C 2.291 178.623 176.300 0.053 0.000 1.127 192 R CA 1.381 57.531 56.100 0.083 0.000 0.968 192 R CB -0.355 30.017 30.300 0.120 0.000 0.861 192 R HN 0.289 nan 8.270 nan 0.000 0.440 193 Y N 0.791 121.089 120.300 -0.004 0.000 2.145 193 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 193 Y C 2.124 177.919 175.900 -0.176 0.000 1.145 193 Y CA 1.447 59.494 58.100 -0.088 0.000 1.148 193 Y CB 0.053 38.501 38.460 -0.019 0.000 0.981 193 Y HN -0.096 nan 8.280 nan 0.000 0.507 194 M N 0.186 119.733 119.600 -0.089 0.000 2.229 194 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 194 M C 2.394 178.566 176.300 -0.213 0.000 1.063 194 M CA 1.364 56.566 55.300 -0.163 0.000 1.114 194 M CB -1.757 30.850 32.600 0.011 0.000 1.387 194 M HN 0.488 nan 8.290 nan 0.000 0.420 195 A N -0.794 121.934 122.820 -0.153 0.000 2.070 195 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 195 A C 2.310 179.786 177.584 -0.180 0.000 1.159 195 A CA 1.376 53.340 52.037 -0.121 0.000 0.656 195 A CB -1.022 17.941 19.000 -0.063 0.000 0.800 195 A HN 0.592 nan 8.150 nan 0.000 0.453 196 C N -0.475 118.620 119.300 -0.341 0.000 2.562 196 C HA 0.093 4.553 4.460 -0.000 0.000 0.266 196 C C 2.402 177.173 174.990 -0.365 0.000 1.382 196 C CA 0.266 59.047 59.018 -0.396 0.000 1.742 196 C CB -0.693 26.529 27.740 -0.863 0.000 1.812 196 C HN 0.476 nan 8.230 nan 0.000 0.559 197 K N 1.562 121.750 120.400 -0.353 0.000 2.019 197 K HA 0.104 4.424 4.320 -0.000 0.000 0.209 197 K C 0.669 177.205 176.600 -0.108 0.000 1.032 197 K CA 0.597 56.748 56.287 -0.227 0.000 0.947 197 K CB -0.600 31.773 32.500 -0.212 0.000 0.757 197 K HN 0.490 nan 8.250 nan 0.000 0.444 198 K N 0.000 120.347 120.400 -0.088 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 198 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543