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 2bc4_1_A DATA FIRST_RESID 13 DATA SEQUENCE LQNHTFLHTV YcQDGSPSVG LSEAYDEDQL FFFDFSQNTR VPRLPEFADW DATA SEQUENCE AQEQGDAPAI LFDKEFcEWM IQQIGPKLDG KIPVSRGFPI AEVFTLKPLE DATA SEQUENCE FGKPNTLVcF VSNLFPPMLT VNWQHHSVPV EGFGPTFVSA VDGLSFQAFS DATA SEQUENCE YLNFTPEPSD IFScIVTHEI DRYTAIAYWV PRNALPSD 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.864 176.870 -0.010 0.000 1.165 13 L CA 0.000 54.848 54.840 0.013 0.000 0.813 13 L CB 0.000 42.068 42.059 0.015 0.000 0.961 14 Q N 1.505 121.288 119.800 -0.028 0.000 2.312 14 Q HA 0.537 4.877 4.340 -0.000 0.000 0.236 14 Q C -0.630 175.253 176.000 -0.195 0.000 0.965 14 Q CA -0.722 55.010 55.803 -0.118 0.000 0.894 14 Q CB 1.557 30.197 28.738 -0.163 0.000 1.225 14 Q HN 0.470 nan 8.270 nan 0.000 0.478 15 N N 0.677 119.237 118.700 -0.233 0.000 2.493 15 N HA 0.317 5.057 4.740 -0.000 0.000 0.275 15 N C -1.087 174.161 175.510 -0.437 0.000 1.186 15 N CA -0.212 52.720 53.050 -0.197 0.000 0.978 15 N CB 0.860 39.288 38.487 -0.098 0.000 1.184 15 N HN 0.557 nan 8.380 nan 0.000 0.487 16 H N -1.290 117.785 119.070 0.008 0.000 2.930 16 H HA 0.372 4.928 4.556 -0.000 0.000 0.371 16 H C -0.725 174.593 175.328 -0.017 0.000 1.169 16 H CA -0.554 55.466 56.048 -0.047 0.000 1.157 16 H CB 1.659 31.435 29.762 0.022 0.000 1.789 16 H HN 0.267 nan 8.280 nan 0.000 0.547 17 T N 2.463 117.041 114.554 0.039 0.000 2.771 17 T HA 0.233 4.583 4.350 -0.000 0.000 0.281 17 T C -1.082 173.707 174.700 0.149 0.000 0.982 17 T CA -0.533 61.611 62.100 0.073 0.000 0.978 17 T CB 0.366 69.239 68.868 0.009 0.000 0.930 17 T HN 0.279 nan 8.240 nan 0.000 0.447 18 F N 5.035 125.034 119.950 0.082 0.000 2.361 18 F HA 0.624 5.151 4.527 -0.001 0.000 0.364 18 F C -1.003 174.869 175.800 0.121 0.000 1.117 18 F CA -1.642 56.432 58.000 0.124 0.000 1.071 18 F CB 0.527 39.602 39.000 0.124 0.000 1.188 18 F HN 0.333 nan 8.300 nan 0.000 0.464 19 L N 7.365 128.361 121.223 -0.377 0.000 2.282 19 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 19 L C -1.246 175.391 176.870 -0.388 0.000 1.033 19 L CA -0.215 54.470 54.840 -0.259 0.000 0.807 19 L CB 0.681 42.672 42.059 -0.114 0.000 1.209 19 L HN 0.645 nan 8.230 nan 0.000 0.423 20 H N 3.994 122.897 119.070 -0.279 0.000 2.866 20 H HA 0.407 4.963 4.556 -0.000 0.000 0.287 20 H C -1.402 173.952 175.328 0.043 0.000 1.106 20 H CA -0.383 55.585 56.048 -0.132 0.000 1.396 20 H CB 0.830 30.571 29.762 -0.034 0.000 1.469 20 H HN 0.651 nan 8.280 nan 0.000 0.500 21 T N 5.550 120.084 114.554 -0.032 0.000 2.770 21 T HA 0.225 4.575 4.350 -0.000 0.000 0.297 21 T C 0.102 174.923 174.700 0.203 0.000 0.997 21 T CA -0.518 61.652 62.100 0.116 0.000 0.949 21 T CB 1.302 70.256 68.868 0.143 0.000 0.941 21 T HN 0.260 nan 8.240 nan 0.000 0.457 22 V N 5.845 125.878 119.914 0.199 0.000 2.407 22 V HA 0.537 4.657 4.120 -0.000 0.000 0.278 22 V C -0.600 175.663 176.094 0.282 0.000 1.037 22 V CA -0.666 61.744 62.300 0.184 0.000 0.900 22 V CB -0.003 31.916 31.823 0.161 0.000 0.983 22 V HN 0.877 nan 8.190 nan 0.000 0.459 23 Y N 3.390 123.779 120.300 0.148 0.000 2.581 23 Y HA 0.874 5.424 4.550 -0.000 0.000 0.345 23 Y C -0.255 175.670 175.900 0.041 0.000 1.036 23 Y CA -1.364 56.820 58.100 0.141 0.000 1.042 23 Y CB 1.455 40.086 38.460 0.285 0.000 1.289 23 Y HN 0.686 nan 8.280 nan 0.000 0.471 24 c N 0.918 119.563 118.600 0.076 0.000 3.241 24 c HA 0.955 5.525 4.570 -0.000 0.000 0.312 24 c C -1.277 172.804 174.090 -0.015 0.000 1.350 24 c CA -0.502 55.785 56.329 -0.069 0.000 1.415 24 c CB 1.449 43.890 42.510 -0.115 0.000 1.770 24 c HN 1.323 nan 8.230 nan 0.000 0.466 25 Q N -0.191 119.567 119.800 -0.070 0.000 2.687 25 Q HA 0.432 4.772 4.340 -0.000 0.000 0.295 25 Q C -2.052 173.894 176.000 -0.090 0.000 0.920 25 Q CA -0.499 55.258 55.803 -0.076 0.000 0.766 25 Q CB 1.145 29.820 28.738 -0.104 0.000 1.467 25 Q HN 0.685 nan 8.270 nan 0.000 0.415 26 D N 0.588 120.936 120.400 -0.087 0.000 2.374 26 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 26 D C 0.097 176.344 176.300 -0.088 0.000 1.229 26 D CA 1.267 55.216 54.000 -0.084 0.000 0.895 26 D CB 0.869 41.624 40.800 -0.075 0.000 1.046 26 D HN 0.810 nan 8.370 nan 0.000 0.498 27 G N 0.861 109.610 108.800 -0.085 0.000 2.346 27 G HA2 0.032 3.992 3.960 -0.000 0.000 0.294 27 G HA3 0.032 3.992 3.960 -0.000 0.000 0.294 27 G C -1.231 173.621 174.900 -0.079 0.000 1.294 27 G CA -0.814 44.235 45.100 -0.084 0.000 0.962 27 G HN 0.289 nan 8.290 nan 0.000 0.508 28 S N 0.621 116.277 115.700 -0.073 0.000 2.451 28 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 28 S C -2.499 172.064 174.600 -0.062 0.000 1.116 28 S CA -1.038 57.126 58.200 -0.060 0.000 1.093 28 S CB 1.381 64.553 63.200 -0.047 0.000 1.017 28 S HN 0.500 nan 8.310 nan 0.000 0.482 29 P HA 0.212 nan 4.420 nan 0.000 0.279 29 P C 0.466 177.722 177.300 -0.074 0.000 1.239 29 P CA -0.426 62.650 63.100 -0.040 0.000 0.789 29 P CB 0.946 32.641 31.700 -0.008 0.000 0.933 30 S N 1.570 117.218 115.700 -0.086 0.000 2.423 30 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 30 S C 0.711 175.205 174.600 -0.177 0.000 1.014 30 S CA 0.581 58.712 58.200 -0.115 0.000 0.965 30 S CB -0.284 62.853 63.200 -0.105 0.000 0.785 30 S HN 0.368 nan 8.310 nan 0.000 0.495 31 V N -0.515 119.258 119.914 -0.234 0.000 3.012 31 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 31 V C -0.411 175.445 176.094 -0.397 0.000 1.166 31 V CA 0.179 62.238 62.300 -0.402 0.000 0.974 31 V CB 1.669 33.140 31.823 -0.586 0.000 1.040 31 V HN 0.577 nan 8.190 nan 0.000 0.428 32 G N 3.424 111.848 108.800 -0.627 0.000 2.684 32 G HA2 0.705 4.665 3.960 -0.000 0.000 0.290 32 G HA3 0.705 4.665 3.960 -0.000 0.000 0.290 32 G C -2.326 172.452 174.900 -0.203 0.000 1.425 32 G CA -0.571 44.291 45.100 -0.396 0.000 0.822 32 G HN 1.349 nan 8.290 nan 0.000 0.482 33 L N 0.471 121.853 121.223 0.265 0.000 2.528 33 L HA 0.807 5.147 4.340 -0.000 0.000 0.267 33 L C -0.726 176.364 176.870 0.367 0.000 0.961 33 L CA -0.632 54.370 54.840 0.271 0.000 0.866 33 L CB 1.794 43.965 42.059 0.186 0.000 1.248 33 L HN 0.635 nan 8.230 nan 0.000 0.404 34 S N 3.680 119.600 115.700 0.366 0.000 2.503 34 S HA 0.789 5.259 4.470 -0.000 0.000 0.301 34 S C -1.042 173.657 174.600 0.166 0.000 1.087 34 S CA -0.431 57.980 58.200 0.351 0.000 1.042 34 S CB 1.182 64.622 63.200 0.400 0.000 1.043 34 S HN 0.732 nan 8.310 nan 0.000 0.489 35 E N 1.530 121.844 120.200 0.190 0.000 2.248 35 E HA 0.717 5.067 4.350 -0.000 0.000 0.267 35 E C -1.084 175.539 176.600 0.039 0.000 0.877 35 E CA -0.954 55.471 56.400 0.042 0.000 0.759 35 E CB 2.056 31.875 29.700 0.198 0.000 1.182 35 E HN 0.650 nan 8.360 nan 0.000 0.418 36 A N 2.215 124.980 122.820 -0.092 0.000 2.498 36 A HA 0.526 4.846 4.320 -0.000 0.000 0.298 36 A C -2.042 175.581 177.584 0.064 0.000 1.075 36 A CA -0.627 51.418 52.037 0.012 0.000 0.714 36 A CB 1.129 20.148 19.000 0.031 0.000 1.299 36 A HN 0.636 nan 8.150 nan 0.000 0.407 37 Y N 2.101 122.408 120.300 0.011 0.000 2.356 37 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 37 Y C 0.358 176.287 175.900 0.048 0.000 0.958 37 Y CA -0.172 57.962 58.100 0.056 0.000 1.196 37 Y CB 0.358 38.814 38.460 -0.006 0.000 1.137 37 Y HN 1.013 nan 8.280 nan 0.000 0.485 38 D N 2.026 122.206 120.400 -0.367 0.000 3.771 38 D HA -0.306 4.334 4.640 -0.000 0.000 0.145 38 D C 0.835 177.078 176.300 -0.096 0.000 0.892 38 D CA 1.979 55.812 54.000 -0.278 0.000 1.080 38 D CB -0.237 40.319 40.800 -0.407 0.000 0.498 38 D HN 0.778 nan 8.370 nan 0.000 0.499 39 E N 1.440 121.608 120.200 -0.053 0.000 2.478 39 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 39 E C -0.056 176.577 176.600 0.056 0.000 1.045 39 E CA 0.576 56.984 56.400 0.014 0.000 0.868 39 E CB 0.077 29.789 29.700 0.019 0.000 0.885 39 E HN 0.415 nan 8.360 nan 0.000 0.505 40 D N 1.510 121.947 120.400 0.063 0.000 2.185 40 D HA 0.109 4.749 4.640 -0.000 0.000 0.247 40 D C -0.154 176.206 176.300 0.100 0.000 1.027 40 D CA -0.372 53.678 54.000 0.083 0.000 0.861 40 D CB 1.738 42.595 40.800 0.095 0.000 1.202 40 D HN -0.089 nan 8.370 nan 0.000 0.453 41 Q N 2.114 121.974 119.800 0.099 0.000 2.297 41 Q HA 0.130 4.470 4.340 -0.000 0.000 0.267 41 Q C 0.246 176.294 176.000 0.078 0.000 1.006 41 Q CA -0.117 55.758 55.803 0.120 0.000 0.896 41 Q CB 0.991 29.838 28.738 0.182 0.000 1.186 41 Q HN 0.529 nan 8.270 nan 0.000 0.392 42 L N 3.605 124.819 121.223 -0.016 0.000 2.262 42 L HA 0.249 4.589 4.340 -0.000 0.000 0.197 42 L C -0.285 176.296 176.870 -0.481 0.000 1.073 42 L CA 0.393 55.005 54.840 -0.380 0.000 0.800 42 L CB 0.399 42.150 42.059 -0.514 0.000 0.987 42 L HN 0.571 nan 8.230 nan 0.000 0.470 43 F N -1.624 118.474 119.950 0.246 0.000 2.643 43 F HA 0.445 4.972 4.527 -0.000 0.000 0.314 43 F C -0.652 175.349 175.800 0.336 0.000 1.096 43 F CA -1.246 56.899 58.000 0.243 0.000 0.953 43 F CB 1.745 40.863 39.000 0.197 0.000 1.345 43 F HN -0.188 nan 8.300 nan 0.000 0.468 44 F N 0.327 120.543 119.950 0.442 0.000 2.591 44 F HA 0.707 5.233 4.527 -0.000 0.000 0.309 44 F C -1.895 174.058 175.800 0.254 0.000 1.098 44 F CA -1.811 56.392 58.000 0.338 0.000 0.937 44 F CB 1.080 40.279 39.000 0.332 0.000 1.250 44 F HN 0.325 nan 8.300 nan 0.000 0.447 45 F N 3.340 123.407 119.950 0.195 0.000 2.404 45 F HA 0.355 4.881 4.527 -0.000 0.000 0.345 45 F C -0.009 175.718 175.800 -0.122 0.000 1.110 45 F CA -0.192 57.708 58.000 -0.167 0.000 1.130 45 F CB 0.749 39.477 39.000 -0.455 0.000 1.129 45 F HN 0.653 nan 8.300 nan 0.000 0.500 46 D N 5.848 125.907 120.400 -0.568 0.000 2.443 46 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 46 D C 0.606 176.695 176.300 -0.350 0.000 1.097 46 D CA -0.094 53.777 54.000 -0.215 0.000 0.865 46 D CB 0.315 41.013 40.800 -0.170 0.000 1.034 46 D HN 0.458 nan 8.370 nan 0.000 0.511 47 F N 1.398 121.444 119.950 0.159 0.000 2.293 47 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 47 F C 2.714 178.574 175.800 0.100 0.000 1.086 47 F CA 0.838 58.973 58.000 0.226 0.000 1.375 47 F CB -0.062 39.074 39.000 0.226 0.000 1.045 47 F HN 0.371 nan 8.300 nan 0.000 0.516 48 S N -1.008 114.811 115.700 0.199 0.000 2.453 48 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 48 S C 1.675 176.303 174.600 0.046 0.000 1.005 48 S CA 0.834 59.104 58.200 0.116 0.000 0.949 48 S CB -0.173 63.081 63.200 0.090 0.000 0.774 48 S HN 0.347 nan 8.310 nan 0.000 0.510 49 Q N 1.797 121.584 119.800 -0.021 0.000 2.217 49 Q HA 0.301 4.640 4.340 -0.000 0.000 0.217 49 Q C 0.071 175.987 176.000 -0.140 0.000 0.844 49 Q CA -0.048 55.708 55.803 -0.079 0.000 0.957 49 Q CB -0.299 28.372 28.738 -0.112 0.000 1.127 49 Q HN 0.680 nan 8.270 nan 0.000 0.503 50 N N 0.083 118.696 118.700 -0.146 0.000 2.696 50 N HA -0.212 4.528 4.740 -0.000 0.000 0.256 50 N C -1.431 173.850 175.510 -0.382 0.000 1.031 50 N CA 1.051 54.025 53.050 -0.128 0.000 0.730 50 N CB -0.625 37.880 38.487 0.030 0.000 0.894 50 N HN 0.274 nan 8.380 nan 0.000 0.544 51 T N -0.040 113.901 114.554 -1.022 0.000 2.831 51 T HA 0.278 4.628 4.350 -0.000 0.000 0.333 51 T C -1.138 172.874 174.700 -1.146 0.000 1.684 51 T CA -0.635 60.945 62.100 -0.866 0.000 1.049 51 T CB 1.149 69.772 68.868 -0.408 0.000 1.518 51 T HN 0.313 nan 8.240 nan 0.000 0.491 52 R N 1.738 121.882 120.500 -0.593 0.000 2.441 52 R HA 0.625 4.965 4.340 -0.000 0.000 0.284 52 R C -0.752 175.335 176.300 -0.356 0.000 1.070 52 R CA -0.566 55.306 56.100 -0.379 0.000 1.047 52 R CB 1.164 31.290 30.300 -0.291 0.000 1.016 52 R HN 0.383 nan 8.270 nan 0.000 0.477 53 V N 5.651 125.313 119.914 -0.421 0.000 2.448 53 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 53 V C -1.994 174.088 176.094 -0.020 0.000 1.025 53 V CA -2.056 59.987 62.300 -0.429 0.000 0.859 53 V CB 1.759 32.900 31.823 -1.137 0.000 0.988 53 V HN 0.740 nan 8.190 nan 0.000 0.431 54 P HA 0.222 nan 4.420 nan 0.000 0.279 54 P C 0.082 177.538 177.300 0.260 0.000 1.239 54 P CA -0.412 62.927 63.100 0.399 0.000 0.789 54 P CB 1.633 33.545 31.700 0.353 0.000 0.933 55 R N 2.732 123.387 120.500 0.258 0.000 2.092 55 R HA 0.039 4.378 4.340 -0.000 0.000 0.231 55 R C 0.230 176.478 176.300 -0.087 0.000 1.119 55 R CA 1.656 57.819 56.100 0.106 0.000 0.970 55 R CB -0.655 29.686 30.300 0.069 0.000 0.864 55 R HN 0.384 nan 8.270 nan 0.000 0.440 56 L N -0.394 120.720 121.223 -0.182 0.000 2.370 56 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 56 L C -1.888 174.758 176.870 -0.374 0.000 1.002 56 L CA -2.618 51.961 54.840 -0.434 0.000 0.818 56 L CB 2.149 43.678 42.059 -0.884 0.000 1.325 56 L HN -0.127 nan 8.230 nan 0.000 0.418 57 P HA -0.203 nan 4.420 nan 0.000 0.216 57 P C 0.979 178.119 177.300 -0.267 0.000 1.153 57 P CA 1.321 64.303 63.100 -0.197 0.000 0.858 57 P CB 0.200 31.806 31.700 -0.157 0.000 0.789 58 E N -0.964 118.987 120.200 -0.414 0.000 2.396 58 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 58 E C 1.050 177.401 176.600 -0.414 0.000 1.023 58 E CA 0.893 57.037 56.400 -0.426 0.000 0.857 58 E CB -1.113 28.332 29.700 -0.424 0.000 0.775 58 E HN 0.361 nan 8.360 nan 0.000 0.525 59 F N 0.101 119.887 119.950 -0.274 0.000 2.695 59 F HA 0.404 4.931 4.527 -0.000 0.000 0.303 59 F C 2.323 178.115 175.800 -0.014 0.000 1.091 59 F CA -0.371 57.518 58.000 -0.185 0.000 1.300 59 F CB 0.394 39.393 39.000 -0.002 0.000 1.071 59 F HN 0.094 nan 8.300 nan 0.000 0.578 60 A N 0.696 123.533 122.820 0.027 0.000 1.908 60 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 60 A C 1.938 179.524 177.584 0.003 0.000 1.181 60 A CA 2.095 54.154 52.037 0.036 0.000 0.627 60 A CB -0.590 18.384 19.000 -0.043 0.000 0.818 60 A HN 0.210 nan 8.150 nan 0.000 0.445 61 D N -1.159 119.150 120.400 -0.151 0.000 2.178 61 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 61 D C 1.594 177.920 176.300 0.042 0.000 0.980 61 D CA 0.971 54.891 54.000 -0.134 0.000 0.842 61 D CB -0.242 40.394 40.800 -0.274 0.000 0.948 61 D HN 0.739 nan 8.370 nan 0.000 0.472 62 W N 0.858 122.264 121.300 0.176 0.000 2.770 62 W HA 0.262 4.922 4.660 -0.000 0.000 0.256 62 W C 2.048 178.562 176.519 -0.009 0.000 1.291 62 W CA -0.099 57.343 57.345 0.163 0.000 1.396 62 W CB -0.837 28.824 29.460 0.334 0.000 1.114 62 W HN -0.084 nan 8.180 nan 0.000 0.637 63 A N 0.110 123.039 122.820 0.183 0.000 2.235 63 A HA -0.078 4.242 4.320 -0.000 0.000 0.208 63 A C 1.958 179.453 177.584 -0.147 0.000 1.172 63 A CA 0.818 52.723 52.037 -0.221 0.000 0.786 63 A CB -0.208 18.805 19.000 0.022 0.000 0.804 63 A HN 0.094 nan 8.150 nan 0.000 0.479 64 Q N 0.277 120.056 119.800 -0.037 0.000 2.204 64 Q HA 0.028 4.368 4.340 -0.000 0.000 0.198 64 Q C 0.049 176.036 176.000 -0.022 0.000 0.946 64 Q CA 0.372 56.158 55.803 -0.029 0.000 0.859 64 Q CB -0.143 28.595 28.738 0.000 0.000 0.946 64 Q HN 0.764 nan 8.270 nan 0.000 0.474 65 E N 1.695 121.892 120.200 -0.006 0.000 2.480 65 E HA -0.069 4.281 4.350 -0.000 0.000 0.258 65 E C 0.035 176.629 176.600 -0.010 0.000 0.984 65 E CA 0.319 56.718 56.400 -0.001 0.000 0.930 65 E CB 0.291 29.995 29.700 0.008 0.000 0.936 65 E HN 0.067 nan 8.360 nan 0.000 0.466 66 Q N 2.851 122.657 119.800 0.009 0.000 2.318 66 Q HA 0.192 4.532 4.340 -0.000 0.000 0.371 66 Q C 0.653 176.668 176.000 0.025 0.000 0.896 66 Q CA -0.245 55.577 55.803 0.031 0.000 1.134 66 Q CB 0.422 29.186 28.738 0.045 0.000 1.329 66 Q HN 0.777 nan 8.270 nan 0.000 0.413 67 G N 0.615 109.421 108.800 0.010 0.000 2.813 67 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.209 67 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.209 67 G C 0.496 175.396 174.900 0.001 0.000 1.150 67 G CA 0.503 45.604 45.100 0.002 0.000 0.785 67 G HN 0.547 nan 8.290 nan 0.000 0.535 68 D N -0.326 120.081 120.400 0.011 0.000 2.593 68 D HA 0.402 5.042 4.640 -0.000 0.000 0.241 68 D C 1.721 178.036 176.300 0.025 0.000 1.257 68 D CA 0.212 54.218 54.000 0.009 0.000 0.828 68 D CB 0.116 40.915 40.800 -0.001 0.000 1.049 68 D HN 0.064 nan 8.370 nan 0.000 0.490 69 A N 2.171 125.013 122.820 0.037 0.000 1.883 69 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 69 A C -0.007 177.611 177.584 0.055 0.000 1.186 69 A CA 1.388 53.455 52.037 0.049 0.000 0.624 69 A CB -1.455 17.588 19.000 0.072 0.000 0.822 69 A HN 0.321 nan 8.150 nan 0.000 0.444 70 P HA -0.128 nan 4.420 nan 0.000 0.217 70 P C 1.594 178.955 177.300 0.101 0.000 1.150 70 P CA 1.893 65.035 63.100 0.070 0.000 0.832 70 P CB -0.181 31.543 31.700 0.040 0.000 0.787 71 A N 0.203 123.062 122.820 0.066 0.000 1.877 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 71 A C 2.391 180.076 177.584 0.170 0.000 1.186 71 A CA 1.352 53.443 52.037 0.090 0.000 0.620 71 A CB -1.532 17.479 19.000 0.018 0.000 0.822 71 A HN 0.099 nan 8.150 nan 0.000 0.443 72 I N -0.815 119.821 120.570 0.111 0.000 2.208 72 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 72 I C 2.464 178.655 176.117 0.123 0.000 1.097 72 I CA 1.338 62.695 61.300 0.095 0.000 1.363 72 I CB -0.306 37.626 38.000 -0.113 0.000 1.051 72 I HN 0.400 nan 8.210 nan 0.000 0.413 73 L N 0.533 121.829 121.223 0.123 0.000 2.046 73 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 73 L C 2.325 179.279 176.870 0.139 0.000 1.077 73 L CA 1.784 56.701 54.840 0.129 0.000 0.747 73 L CB -0.816 41.316 42.059 0.123 0.000 0.896 73 L HN 0.158 nan 8.230 nan 0.000 0.432 74 F N 0.584 120.564 119.950 0.050 0.000 2.069 74 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 74 F C 2.184 178.045 175.800 0.100 0.000 1.113 74 F CA 2.172 60.202 58.000 0.050 0.000 1.214 74 F CB -0.430 38.578 39.000 0.015 0.000 0.978 74 F HN 0.200 nan 8.300 nan 0.000 0.474 75 D N 0.431 120.990 120.400 0.266 0.000 2.117 75 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 75 D C 2.193 178.553 176.300 0.100 0.000 0.987 75 D CA 1.378 55.509 54.000 0.217 0.000 0.829 75 D CB -0.488 40.488 40.800 0.294 0.000 0.961 75 D HN 0.378 nan 8.370 nan 0.000 0.460 76 K N 1.099 121.529 120.400 0.050 0.000 2.009 76 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 76 K C 1.809 178.363 176.600 -0.078 0.000 1.049 76 K CA 1.339 57.587 56.287 -0.065 0.000 0.929 76 K CB 0.039 32.475 32.500 -0.107 0.000 0.714 76 K HN 0.099 nan 8.250 nan 0.000 0.440 77 E N -0.293 119.872 120.200 -0.059 0.000 2.110 77 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 77 E C 1.966 178.557 176.600 -0.015 0.000 0.988 77 E CA 1.064 57.434 56.400 -0.051 0.000 0.804 77 E CB -0.237 29.427 29.700 -0.060 0.000 0.745 77 E HN 0.325 nan 8.360 nan 0.000 0.458 78 F N 1.368 121.177 119.950 -0.235 0.000 2.146 78 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 78 F C 2.391 178.230 175.800 0.065 0.000 1.096 78 F CA 0.845 58.746 58.000 -0.166 0.000 1.275 78 F CB -0.583 38.198 39.000 -0.364 0.000 1.008 78 F HN 0.046 nan 8.300 nan 0.000 0.480 79 c N 1.057 119.615 118.600 -0.069 0.000 2.436 79 c HA -0.179 4.391 4.570 -0.000 0.000 0.277 79 c C 2.755 176.764 174.090 -0.135 0.000 1.241 79 c CA 1.773 58.034 56.329 -0.112 0.000 1.721 79 c CB -1.240 41.255 42.510 -0.025 0.000 2.043 79 c HN 0.580 nan 8.230 nan 0.000 0.472 80 E N -1.243 118.897 120.200 -0.099 0.000 2.204 80 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 80 E C 1.782 178.337 176.600 -0.074 0.000 0.990 80 E CA 1.518 57.861 56.400 -0.096 0.000 0.821 80 E CB -0.348 29.298 29.700 -0.089 0.000 0.750 80 E HN 0.905 nan 8.360 nan 0.000 0.477 81 W N 1.296 122.455 121.300 -0.235 0.000 2.363 81 W HA -0.131 4.528 4.660 -0.000 0.000 0.296 81 W C 1.940 178.307 176.519 -0.253 0.000 1.212 81 W CA 1.394 58.606 57.345 -0.223 0.000 1.260 81 W CB -0.055 29.270 29.460 -0.226 0.000 1.131 81 W HN -0.060 nan 8.180 nan 0.000 0.530 82 M N -0.517 118.859 119.600 -0.373 0.000 2.132 82 M HA -0.179 4.301 4.480 -0.000 0.000 0.263 82 M C 1.903 177.974 176.300 -0.382 0.000 1.065 82 M CA 1.429 56.433 55.300 -0.494 0.000 1.122 82 M CB -0.692 31.712 32.600 -0.327 0.000 1.365 82 M HN -0.049 nan 8.290 nan 0.000 0.411 83 I N 0.424 120.839 120.570 -0.259 0.000 2.252 83 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 83 I C 2.423 178.410 176.117 -0.217 0.000 1.102 83 I CA 1.666 62.850 61.300 -0.192 0.000 1.385 83 I CB -0.497 37.422 38.000 -0.135 0.000 1.064 83 I HN 0.295 nan 8.210 nan 0.000 0.414 84 Q N -0.719 118.932 119.800 -0.248 0.000 2.020 84 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 84 Q C 2.232 178.052 176.000 -0.299 0.000 0.974 84 Q CA 1.149 56.815 55.803 -0.228 0.000 0.829 84 Q CB -0.066 28.569 28.738 -0.173 0.000 0.894 84 Q HN 0.404 nan 8.270 nan 0.000 0.433 85 Q N 0.004 119.495 119.800 -0.514 0.000 2.061 85 Q HA 0.101 4.440 4.340 -0.000 0.000 0.195 85 Q C 0.889 176.604 176.000 -0.476 0.000 0.967 85 Q CA 0.835 56.306 55.803 -0.554 0.000 0.829 85 Q CB 0.123 28.294 28.738 -0.945 0.000 0.900 85 Q HN 0.309 nan 8.270 nan 0.000 0.450 86 I N -0.914 119.302 120.570 -0.590 0.000 2.797 86 I HA 0.372 4.542 4.170 -0.000 0.000 0.310 86 I C 1.331 177.289 176.117 -0.264 0.000 0.990 86 I CA 0.470 61.544 61.300 -0.376 0.000 1.228 86 I CB 1.346 39.115 38.000 -0.385 0.000 1.406 86 I HN 0.406 nan 8.210 nan 0.000 0.534 87 G N 3.532 112.231 108.800 -0.169 0.000 3.211 87 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.206 87 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.206 87 G C -1.604 173.235 174.900 -0.101 0.000 1.418 87 G CA -0.066 44.959 45.100 -0.124 0.000 0.958 87 G HN 0.498 nan 8.290 nan 0.000 0.567 88 P HA 0.087 nan 4.420 nan 0.000 0.220 88 P C 1.595 178.851 177.300 -0.073 0.000 1.148 88 P CA 1.627 64.675 63.100 -0.087 0.000 0.803 88 P CB -0.140 31.504 31.700 -0.095 0.000 0.782 89 K N -1.117 119.233 120.400 -0.084 0.000 2.228 89 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 89 K C 1.551 178.121 176.600 -0.050 0.000 1.051 89 K CA 0.739 56.988 56.287 -0.064 0.000 0.960 89 K CB -0.241 32.216 32.500 -0.072 0.000 0.743 89 K HN 0.096 nan 8.250 nan 0.000 0.458 90 L N 1.032 122.222 121.223 -0.054 0.000 2.509 90 L HA 0.024 4.364 4.340 -0.000 0.000 0.222 90 L C 0.304 177.156 176.870 -0.030 0.000 1.123 90 L CA 0.700 55.517 54.840 -0.037 0.000 0.856 90 L CB -0.762 41.275 42.059 -0.036 0.000 0.985 90 L HN 0.157 nan 8.230 nan 0.000 0.456 91 D N 0.816 121.194 120.400 -0.037 0.000 2.402 91 D HA 0.289 4.929 4.640 -0.000 0.000 0.268 91 D C 1.321 177.607 176.300 -0.023 0.000 1.294 91 D CA 1.338 55.319 54.000 -0.030 0.000 0.945 91 D CB 0.393 41.170 40.800 -0.038 0.000 1.112 91 D HN 0.403 nan 8.370 nan 0.000 0.517 92 G N 4.231 113.021 108.800 -0.017 0.000 2.313 92 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.215 92 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.215 92 G C 1.345 176.238 174.900 -0.011 0.000 1.023 92 G CA 0.389 45.481 45.100 -0.013 0.000 0.626 92 G HN 0.502 nan 8.290 nan 0.000 0.503 93 K N 0.711 121.104 120.400 -0.012 0.000 2.062 93 K HA 0.309 4.629 4.320 -0.000 0.000 0.205 93 K C 1.484 178.081 176.600 -0.006 0.000 1.051 93 K CA 1.575 57.856 56.287 -0.010 0.000 0.941 93 K CB -0.122 32.371 32.500 -0.012 0.000 0.719 93 K HN 0.851 nan 8.250 nan 0.000 0.440 94 I N -1.293 119.274 120.570 -0.006 0.000 2.740 94 I HA 0.472 4.642 4.170 -0.000 0.000 0.303 94 I C -2.508 173.610 176.117 0.001 0.000 1.044 94 I CA -2.774 58.525 61.300 -0.002 0.000 1.064 94 I CB 1.935 39.935 38.000 0.000 0.000 1.249 94 I HN -0.155 nan 8.210 nan 0.000 0.433 95 P HA 0.140 nan 4.420 nan 0.000 0.276 95 P C -0.345 176.964 177.300 0.015 0.000 1.235 95 P CA -0.135 62.968 63.100 0.006 0.000 0.772 95 P CB 1.488 33.189 31.700 0.002 0.000 0.871 96 V N 3.059 122.988 119.914 0.024 0.000 2.485 96 V HA -0.007 4.113 4.120 -0.000 0.000 0.287 96 V C 1.344 177.477 176.094 0.065 0.000 1.022 96 V CA 0.142 62.470 62.300 0.048 0.000 1.067 96 V CB 0.409 32.259 31.823 0.045 0.000 0.967 96 V HN 0.745 nan 8.190 nan 0.000 0.479 97 S N 6.795 122.545 115.700 0.083 0.000 2.516 97 S HA 0.405 4.875 4.470 -0.000 0.000 0.282 97 S C 0.021 174.728 174.600 0.179 0.000 1.286 97 S CA -0.500 57.727 58.200 0.044 0.000 1.066 97 S CB -0.074 63.069 63.200 -0.094 0.000 0.884 97 S HN 0.884 nan 8.310 nan 0.000 0.491 98 R N 2.638 123.215 120.500 0.127 0.000 2.626 98 R HA 0.693 5.033 4.340 -0.000 0.000 0.274 98 R C -0.491 175.900 176.300 0.152 0.000 1.031 98 R CA -1.181 55.059 56.100 0.233 0.000 0.898 98 R CB 1.037 31.445 30.300 0.181 0.000 1.222 98 R HN 0.606 nan 8.270 nan 0.000 0.455 99 G N 2.677 111.588 108.800 0.185 0.000 2.566 99 G HA2 0.537 4.496 3.960 -0.000 0.000 0.311 99 G HA3 0.537 4.496 3.960 -0.000 0.000 0.311 99 G C -0.686 174.147 174.900 -0.112 0.000 1.322 99 G CA -1.074 44.008 45.100 -0.030 0.000 0.969 99 G HN 0.513 nan 8.290 nan 0.000 0.490 100 F N 2.110 121.977 119.950 -0.139 0.000 2.495 100 F HA 0.538 5.064 4.527 -0.000 0.000 0.365 100 F C -1.988 173.694 175.800 -0.197 0.000 1.090 100 F CA -3.017 54.833 58.000 -0.251 0.000 1.235 100 F CB 0.443 39.175 39.000 -0.446 0.000 1.119 100 F HN 0.179 nan 8.300 nan 0.000 0.562 101 P HA 0.239 nan 4.420 nan 0.000 0.275 101 P C -0.622 176.665 177.300 -0.023 0.000 1.227 101 P CA -0.012 62.973 63.100 -0.192 0.000 0.781 101 P CB 1.676 33.250 31.700 -0.210 0.000 0.906 102 I N 2.219 122.702 120.570 -0.144 0.000 2.355 102 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 102 I C 0.331 176.354 176.117 -0.156 0.000 0.999 102 I CA -0.801 60.464 61.300 -0.058 0.000 1.163 102 I CB 1.711 39.668 38.000 -0.071 0.000 1.316 102 I HN 0.325 nan 8.210 nan 0.000 0.454 103 A N 6.339 129.101 122.820 -0.097 0.000 2.324 103 A HA 0.782 5.102 4.320 -0.000 0.000 0.330 103 A C -0.556 177.006 177.584 -0.037 0.000 1.165 103 A CA -0.459 51.492 52.037 -0.143 0.000 0.813 103 A CB 0.954 19.845 19.000 -0.181 0.000 1.197 103 A HN 0.801 nan 8.150 nan 0.000 0.484 104 E N 0.409 120.626 120.200 0.027 0.000 2.340 104 E HA 0.663 5.013 4.350 -0.000 0.000 0.273 104 E C -1.680 175.050 176.600 0.217 0.000 0.891 104 E CA -0.888 55.623 56.400 0.186 0.000 0.757 104 E CB 2.157 32.045 29.700 0.314 0.000 1.231 104 E HN 0.582 nan 8.360 nan 0.000 0.439 105 V N 3.837 123.911 119.914 0.267 0.000 2.656 105 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 105 V C -1.749 174.589 176.094 0.406 0.000 1.051 105 V CA -0.472 61.932 62.300 0.174 0.000 0.893 105 V CB 1.044 32.956 31.823 0.148 0.000 0.999 105 V HN 0.740 nan 8.190 nan 0.000 0.426 106 F N 1.871 121.938 119.950 0.196 0.000 2.713 106 F HA 0.773 5.300 4.527 -0.000 0.000 0.311 106 F C -0.257 175.569 175.800 0.043 0.000 1.141 106 F CA -0.521 57.608 58.000 0.214 0.000 0.939 106 F CB 1.143 40.269 39.000 0.210 0.000 1.325 106 F HN 0.574 nan 8.300 nan 0.000 0.453 107 T N 0.015 114.708 114.554 0.233 0.000 2.910 107 T HA 0.322 4.671 4.350 -0.000 0.000 0.293 107 T C 0.622 175.449 174.700 0.212 0.000 1.015 107 T CA -0.572 61.567 62.100 0.064 0.000 1.094 107 T CB 1.620 70.538 68.868 0.084 0.000 0.968 107 T HN 0.872 nan 8.240 nan 0.000 0.521 108 L N 0.811 122.098 121.223 0.107 0.000 2.093 108 L HA 0.246 4.586 4.340 -0.000 0.000 0.208 108 L C 0.679 177.616 176.870 0.113 0.000 1.085 108 L CA 1.706 56.634 54.840 0.146 0.000 0.755 108 L CB -0.563 41.537 42.059 0.067 0.000 0.904 108 L HN 0.697 nan 8.230 nan 0.000 0.435 109 K N -1.086 119.350 120.400 0.060 0.000 2.350 109 K HA 0.465 4.785 4.320 -0.000 0.000 0.241 109 K C -2.472 174.157 176.600 0.048 0.000 0.994 109 K CA -2.160 54.148 56.287 0.035 0.000 0.839 109 K CB 1.040 33.529 32.500 -0.017 0.000 1.244 109 K HN -0.273 nan 8.250 nan 0.000 0.443 110 P HA -0.077 nan 4.420 nan 0.000 0.265 110 P C -0.923 176.386 177.300 0.014 0.000 1.187 110 P CA -0.346 62.778 63.100 0.040 0.000 0.766 110 P CB 0.336 32.046 31.700 0.018 0.000 0.820 111 L N 3.161 124.405 121.223 0.035 0.000 2.513 111 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 111 L C 0.172 176.951 176.870 -0.151 0.000 1.187 111 L CA 0.816 55.641 54.840 -0.026 0.000 0.895 111 L CB -0.567 41.503 42.059 0.018 0.000 1.147 111 L HN 0.408 nan 8.230 nan 0.000 0.483 112 E N 5.095 125.183 120.200 -0.186 0.000 2.361 112 E HA 0.241 4.591 4.350 -0.000 0.000 0.270 112 E C -1.129 175.406 176.600 -0.107 0.000 0.911 112 E CA -0.582 55.722 56.400 -0.160 0.000 0.818 112 E CB 0.516 30.171 29.700 -0.074 0.000 1.332 112 E HN 0.539 nan 8.360 nan 0.000 0.402 113 F N 2.275 122.247 119.950 0.037 0.000 2.629 113 F HA 0.126 4.653 4.527 -0.000 0.000 0.369 113 F C 1.907 177.705 175.800 -0.003 0.000 1.125 113 F CA 1.714 59.735 58.000 0.034 0.000 1.330 113 F CB 0.713 39.750 39.000 0.060 0.000 1.071 113 F HN 0.883 nan 8.300 nan 0.000 0.595 114 G N 1.833 110.754 108.800 0.202 0.000 2.189 114 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 114 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 114 G C 0.085 174.988 174.900 0.004 0.000 0.975 114 G CA 0.312 45.461 45.100 0.082 0.000 0.644 114 G HN 0.630 nan 8.290 nan 0.000 0.537 115 K N 1.016 121.395 120.400 -0.036 0.000 2.182 115 K HA 0.551 4.871 4.320 -0.000 0.000 0.262 115 K C -2.589 173.901 176.600 -0.183 0.000 0.957 115 K CA -2.399 53.834 56.287 -0.089 0.000 0.842 115 K CB 1.697 34.153 32.500 -0.073 0.000 1.099 115 K HN -0.072 nan 8.250 nan 0.000 0.438 116 P HA 0.007 nan 4.420 nan 0.000 0.262 116 P C -0.997 176.134 177.300 -0.282 0.000 1.182 116 P CA 0.149 63.105 63.100 -0.240 0.000 0.761 116 P CB 0.528 32.125 31.700 -0.171 0.000 0.795 117 N N 1.205 119.662 118.700 -0.404 0.000 3.316 117 N HA 0.524 5.263 4.740 -0.000 0.000 0.300 117 N C -1.482 173.892 175.510 -0.228 0.000 1.567 117 N CA -0.378 52.471 53.050 -0.335 0.000 0.821 117 N CB 1.851 40.077 38.487 -0.435 0.000 1.748 117 N HN 0.122 nan 8.380 nan 0.000 0.603 118 T N 0.883 115.387 114.554 -0.083 0.000 3.032 118 T HA 0.386 4.736 4.350 -0.000 0.000 0.312 118 T C -1.072 173.567 174.700 -0.101 0.000 1.078 118 T CA -0.455 61.612 62.100 -0.055 0.000 1.028 118 T CB 1.593 70.398 68.868 -0.105 0.000 1.091 118 T HN 0.244 nan 8.240 nan 0.000 0.457 119 L N 3.437 124.437 121.223 -0.371 0.000 2.326 119 L HA 0.632 4.972 4.340 -0.000 0.000 0.278 119 L C -0.451 176.250 176.870 -0.281 0.000 1.092 119 L CA -0.235 54.268 54.840 -0.561 0.000 0.810 119 L CB 1.279 42.676 42.059 -1.104 0.000 1.153 119 L HN 0.499 nan 8.230 nan 0.000 0.439 120 V N 3.046 122.771 119.914 -0.316 0.000 2.513 120 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 120 V C -0.453 175.423 176.094 -0.365 0.000 1.035 120 V CA -0.722 61.347 62.300 -0.385 0.000 0.889 120 V CB 1.711 33.094 31.823 -0.734 0.000 0.988 120 V HN 0.865 nan 8.190 nan 0.000 0.440 121 c N 6.537 125.031 118.600 -0.175 0.000 2.293 121 c HA 0.636 5.206 4.570 -0.000 0.000 0.323 121 c C -0.504 173.478 174.090 -0.179 0.000 1.240 121 c CA -0.852 55.328 56.329 -0.248 0.000 1.497 121 c CB -0.675 41.502 42.510 -0.554 0.000 2.171 121 c HN 0.856 nan 8.230 nan 0.000 0.465 122 F N 6.593 126.387 119.950 -0.260 0.000 2.427 122 F HA 0.722 5.248 4.527 -0.000 0.000 0.346 122 F C -0.619 175.004 175.800 -0.295 0.000 1.120 122 F CA -0.463 57.304 58.000 -0.387 0.000 1.033 122 F CB 1.155 40.055 39.000 -0.166 0.000 1.126 122 F HN 0.366 nan 8.300 nan 0.000 0.462 123 V N 5.782 125.117 119.914 -0.966 0.000 2.448 123 V HA 0.501 4.620 4.120 -0.000 0.000 0.295 123 V C -0.401 175.081 176.094 -1.020 0.000 1.025 123 V CA -0.439 61.386 62.300 -0.790 0.000 0.859 123 V CB 1.306 32.864 31.823 -0.443 0.000 0.988 123 V HN 0.890 nan 8.190 nan 0.000 0.431 124 S N 2.645 117.856 115.700 -0.816 0.000 2.751 124 S HA 0.520 4.990 4.470 -0.000 0.000 0.310 124 S C 0.390 174.780 174.600 -0.349 0.000 1.128 124 S CA -0.274 57.584 58.200 -0.570 0.000 0.931 124 S CB 1.357 64.270 63.200 -0.477 0.000 1.177 124 S HN 0.932 nan 8.310 nan 0.000 0.530 125 N N -1.007 117.543 118.700 -0.250 0.000 2.714 125 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 125 N C -0.782 174.590 175.510 -0.231 0.000 1.117 125 N CA 0.214 53.103 53.050 -0.267 0.000 0.719 125 N CB -0.996 37.217 38.487 -0.456 0.000 1.081 125 N HN 0.648 nan 8.380 nan 0.000 0.557 126 L N 1.395 122.536 121.223 -0.138 0.000 2.325 126 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 126 L C -0.971 175.972 176.870 0.123 0.000 1.089 126 L CA 0.392 55.155 54.840 -0.127 0.000 0.836 126 L CB 0.171 42.153 42.059 -0.128 0.000 1.184 126 L HN 0.191 nan 8.230 nan 0.000 0.444 127 F N 7.505 127.424 119.950 -0.051 0.000 2.670 127 F HA 0.468 4.995 4.527 -0.000 0.000 0.332 127 F C -2.454 173.488 175.800 0.237 0.000 1.179 127 F CA -1.132 56.934 58.000 0.110 0.000 1.076 127 F CB 1.776 40.831 39.000 0.092 0.000 1.322 127 F HN 0.449 nan 8.300 nan 0.000 0.515 128 P HA 0.175 nan 4.420 nan 0.000 0.272 128 P C -2.725 174.378 177.300 -0.327 0.000 1.240 128 P CA -1.426 61.379 63.100 -0.492 0.000 0.791 128 P CB 0.451 31.938 31.700 -0.355 0.000 0.978 129 P HA 0.215 nan 4.420 nan 0.000 0.241 129 P C -0.508 176.610 177.300 -0.304 0.000 1.760 129 P CA 0.643 63.353 63.100 -0.649 0.000 1.081 129 P CB -0.347 30.499 31.700 -1.422 0.000 1.975 130 M N 4.475 123.998 119.600 -0.128 0.000 2.124 130 M HA 0.442 4.922 4.480 -0.000 0.000 0.280 130 M C -0.415 175.896 176.300 0.019 0.000 0.954 130 M CA -0.623 54.632 55.300 -0.075 0.000 0.958 130 M CB 2.419 34.951 32.600 -0.113 0.000 1.611 130 M HN 0.141 nan 8.290 nan 0.000 0.449 131 L N -0.143 121.065 121.223 -0.025 0.000 2.671 131 L HA 0.902 5.242 4.340 -0.000 0.000 0.259 131 L C -1.526 175.312 176.870 -0.054 0.000 1.021 131 L CA -0.555 54.273 54.840 -0.019 0.000 0.871 131 L CB 2.777 44.809 42.059 -0.046 0.000 1.472 131 L HN 0.460 nan 8.230 nan 0.000 0.410 132 T N 1.515 116.030 114.554 -0.064 0.000 2.916 132 T HA 0.614 4.963 4.350 -0.000 0.000 0.298 132 T C -0.857 173.773 174.700 -0.116 0.000 1.031 132 T CA -0.461 61.593 62.100 -0.078 0.000 0.993 132 T CB 1.956 70.787 68.868 -0.061 0.000 1.045 132 T HN 0.850 nan 8.240 nan 0.000 0.454 133 V N 1.364 121.196 119.914 -0.137 0.000 2.555 133 V HA 0.779 4.899 4.120 -0.000 0.000 0.302 133 V C -0.843 175.129 176.094 -0.203 0.000 1.038 133 V CA -0.718 61.445 62.300 -0.228 0.000 0.887 133 V CB 1.887 33.528 31.823 -0.303 0.000 0.991 133 V HN 0.803 nan 8.190 nan 0.000 0.434 134 N N 3.456 122.007 118.700 -0.247 0.000 2.258 134 N HA 0.510 5.250 4.740 -0.000 0.000 0.299 134 N C -1.626 173.782 175.510 -0.171 0.000 1.047 134 N CA -0.125 52.852 53.050 -0.123 0.000 0.814 134 N CB 2.350 40.803 38.487 -0.057 0.000 1.413 134 N HN 0.833 nan 8.380 nan 0.000 0.478 135 W N 0.906 122.204 121.300 -0.004 0.000 2.496 135 W HA 0.452 5.111 4.660 -0.000 0.000 0.327 135 W C 0.322 176.880 176.519 0.066 0.000 1.086 135 W CA -0.455 56.902 57.345 0.019 0.000 1.222 135 W CB 1.289 30.760 29.460 0.018 0.000 1.304 135 W HN 0.102 nan 8.180 nan 0.000 0.547 136 Q N 1.561 121.587 119.800 0.377 0.000 2.421 136 Q HA 0.225 4.565 4.340 -0.000 0.000 0.280 136 Q C -1.606 174.570 176.000 0.294 0.000 1.085 136 Q CA -1.215 54.750 55.803 0.270 0.000 0.807 136 Q CB 2.954 31.789 28.738 0.162 0.000 1.405 136 Q HN 0.378 nan 8.270 nan 0.000 0.419 137 H N 0.743 119.817 119.070 0.006 0.000 2.800 137 H HA 0.253 4.809 4.556 -0.000 0.000 0.322 137 H C -1.174 174.061 175.328 -0.155 0.000 0.979 137 H CA -0.471 55.364 56.048 -0.354 0.000 1.277 137 H CB -0.079 29.480 29.762 -0.338 0.000 1.484 137 H HN 0.761 nan 8.280 nan 0.000 0.512 138 H N 3.060 122.031 119.070 -0.164 0.000 2.672 138 H HA -0.196 4.360 4.556 -0.000 0.000 0.325 138 H C 0.576 175.865 175.328 -0.066 0.000 1.158 138 H CA 0.745 56.699 56.048 -0.157 0.000 1.134 138 H CB -1.264 28.304 29.762 -0.324 0.000 1.553 138 H HN 0.807 nan 8.280 nan 0.000 0.419 139 S N -2.275 113.485 115.700 0.101 0.000 3.380 139 S HA -0.183 4.287 4.470 -0.000 0.000 0.300 139 S C 0.369 175.012 174.600 0.071 0.000 1.255 139 S CA 0.841 59.094 58.200 0.088 0.000 0.963 139 S CB -0.816 62.427 63.200 0.071 0.000 1.106 139 S HN 0.438 nan 8.310 nan 0.000 0.629 140 V N 1.810 121.771 119.914 0.078 0.000 2.409 140 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 140 V C -2.193 173.972 176.094 0.118 0.000 1.020 140 V CA -2.059 60.289 62.300 0.079 0.000 0.848 140 V CB 1.597 33.456 31.823 0.061 0.000 0.990 140 V HN -0.068 nan 8.190 nan 0.000 0.430 141 P HA 0.150 nan 4.420 nan 0.000 0.267 141 P C -0.856 176.533 177.300 0.147 0.000 1.200 141 P CA 0.337 63.510 63.100 0.122 0.000 0.772 141 P CB 0.785 32.537 31.700 0.087 0.000 0.855 142 V N 1.794 121.817 119.914 0.181 0.000 2.817 142 V HA 0.345 4.465 4.120 -0.000 0.000 0.303 142 V C -0.960 175.236 176.094 0.169 0.000 1.151 142 V CA -0.865 61.537 62.300 0.171 0.000 0.929 142 V CB 2.053 33.998 31.823 0.203 0.000 1.030 142 V HN 0.383 nan 8.190 nan 0.000 0.427 143 E N 4.022 124.294 120.200 0.120 0.000 2.354 143 E HA 0.618 4.968 4.350 -0.000 0.000 0.269 143 E C 0.396 177.042 176.600 0.077 0.000 1.036 143 E CA 0.797 57.266 56.400 0.115 0.000 0.876 143 E CB 1.467 31.215 29.700 0.080 0.000 1.009 143 E HN 1.002 nan 8.360 nan 0.000 0.416 144 G N 2.658 111.531 108.800 0.122 0.000 2.547 144 G HA2 0.277 4.237 3.960 -0.000 0.000 0.291 144 G HA3 0.277 4.237 3.960 -0.000 0.000 0.291 144 G C -1.091 173.867 174.900 0.097 0.000 1.211 144 G CA -0.723 44.395 45.100 0.030 0.000 0.950 144 G HN 0.531 nan 8.290 nan 0.000 0.504 145 F N 1.462 121.393 119.950 -0.032 0.000 2.421 145 F HA 0.496 5.023 4.527 -0.000 0.000 0.358 145 F C 0.886 176.746 175.800 0.099 0.000 1.115 145 F CA 0.670 58.680 58.000 0.017 0.000 1.160 145 F CB 0.054 39.045 39.000 -0.014 0.000 1.123 145 F HN 1.145 nan 8.300 nan 0.000 0.508 146 G N 6.287 114.782 108.800 -0.507 0.000 2.750 146 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.228 146 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.228 146 G C -2.834 171.980 174.900 -0.144 0.000 1.367 146 G CA -0.650 44.224 45.100 -0.376 0.000 0.871 146 G HN 0.697 nan 8.290 nan 0.000 0.560 147 P HA 0.493 nan 4.420 nan 0.000 0.282 147 P C -0.311 176.769 177.300 -0.367 0.000 1.287 147 P CA -0.183 62.726 63.100 -0.319 0.000 0.792 147 P CB 0.847 32.277 31.700 -0.450 0.000 1.163 148 T N 0.776 115.147 114.554 -0.305 0.000 2.767 148 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 148 T C -0.377 174.153 174.700 -0.282 0.000 0.963 148 T CA 0.061 62.067 62.100 -0.156 0.000 1.019 148 T CB -0.434 68.382 68.868 -0.086 0.000 0.923 148 T HN 0.108 nan 8.240 nan 0.000 0.468 149 F N 2.810 122.851 119.950 0.151 0.000 2.371 149 F HA 0.424 4.951 4.527 -0.000 0.000 0.363 149 F C 0.326 176.214 175.800 0.145 0.000 1.122 149 F CA -0.863 57.216 58.000 0.131 0.000 1.129 149 F CB 0.757 39.922 39.000 0.275 0.000 1.173 149 F HN 0.172 nan 8.300 nan 0.000 0.489 150 V N 3.468 123.488 119.914 0.177 0.000 2.427 150 V HA 0.599 4.718 4.120 -0.000 0.000 0.286 150 V C -0.207 176.048 176.094 0.268 0.000 1.034 150 V CA -0.472 61.932 62.300 0.174 0.000 0.893 150 V CB 1.552 33.416 31.823 0.068 0.000 0.982 150 V HN 0.835 nan 8.190 nan 0.000 0.452 151 S N 3.483 119.364 115.700 0.302 0.000 2.595 151 S HA 0.911 5.381 4.470 -0.000 0.000 0.281 151 S C -0.512 174.225 174.600 0.229 0.000 1.117 151 S CA -0.536 57.846 58.200 0.303 0.000 0.873 151 S CB 2.049 65.436 63.200 0.311 0.000 1.108 151 S HN 1.166 nan 8.310 nan 0.000 0.477 152 A N 1.065 123.954 122.820 0.115 0.000 2.304 152 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 152 A C 0.178 177.693 177.584 -0.116 0.000 1.132 152 A CA -0.500 51.421 52.037 -0.194 0.000 0.819 152 A CB 0.394 19.251 19.000 -0.238 0.000 1.094 152 A HN 1.887 nan 8.150 nan 0.000 0.492 153 V N -0.398 119.394 119.914 -0.203 0.000 3.102 153 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 153 V C -0.311 175.710 176.094 -0.122 0.000 1.135 153 V CA -1.032 61.213 62.300 -0.090 0.000 1.022 153 V CB 1.483 33.295 31.823 -0.019 0.000 1.056 153 V HN 0.871 nan 8.190 nan 0.000 0.436 154 D N 1.245 121.605 120.400 -0.068 0.000 2.525 154 D HA 0.426 5.065 4.640 -0.000 0.000 0.235 154 D C 1.120 177.375 176.300 -0.075 0.000 1.137 154 D CA 2.362 56.325 54.000 -0.062 0.000 0.868 154 D CB 0.651 41.429 40.800 -0.036 0.000 1.180 154 D HN 1.750 nan 8.370 nan 0.000 0.465 155 G N 2.925 111.680 108.800 -0.075 0.000 2.131 155 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 155 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 155 G C 0.746 175.582 174.900 -0.106 0.000 1.000 155 G CA -0.184 44.869 45.100 -0.079 0.000 0.680 155 G HN 1.016 nan 8.290 nan 0.000 0.514 156 L N -1.223 119.928 121.223 -0.120 0.000 3.678 156 L HA -0.227 4.113 4.340 -0.000 0.000 0.425 156 L C 0.652 177.429 176.870 -0.155 0.000 1.240 156 L CA 0.999 55.768 54.840 -0.118 0.000 0.876 156 L CB -2.265 39.780 42.059 -0.022 0.000 1.766 156 L HN 0.476 nan 8.230 nan 0.000 0.917 157 S N -1.295 114.217 115.700 -0.313 0.000 2.715 157 S HA 0.921 5.390 4.470 -0.000 0.000 0.307 157 S C -0.525 173.696 174.600 -0.632 0.000 1.119 157 S CA -0.578 57.482 58.200 -0.234 0.000 0.937 157 S CB 2.186 65.325 63.200 -0.101 0.000 1.150 157 S HN 0.173 nan 8.310 nan 0.000 0.521 158 F N 0.578 120.528 119.950 0.000 0.000 2.629 158 F HA 0.621 5.148 4.527 -0.000 0.000 0.316 158 F C -0.063 175.691 175.800 -0.077 0.000 1.081 158 F CA -0.779 57.178 58.000 -0.071 0.000 0.954 158 F CB 1.835 40.741 39.000 -0.158 0.000 1.337 158 F HN 0.613 nan 8.300 nan 0.000 0.474 159 Q N 1.065 120.950 119.800 0.142 0.000 2.590 159 Q HA 0.942 5.282 4.340 -0.000 0.000 0.295 159 Q C -2.023 173.998 176.000 0.035 0.000 0.973 159 Q CA -1.496 54.303 55.803 -0.006 0.000 0.768 159 Q CB 2.807 31.611 28.738 0.109 0.000 1.479 159 Q HN 0.874 nan 8.270 nan 0.000 0.419 160 A N 0.652 123.393 122.820 -0.132 0.000 2.549 160 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 160 A C -1.962 175.553 177.584 -0.115 0.000 1.061 160 A CA -0.612 51.425 52.037 -0.000 0.000 0.690 160 A CB 1.368 20.335 19.000 -0.054 0.000 1.287 160 A HN 0.534 nan 8.150 nan 0.000 0.402 161 F N 0.765 120.837 119.950 0.204 0.000 2.540 161 F HA 0.708 5.234 4.527 -0.000 0.000 0.317 161 F C 0.567 176.376 175.800 0.015 0.000 1.104 161 F CA -0.065 58.003 58.000 0.113 0.000 0.913 161 F CB 2.857 41.985 39.000 0.214 0.000 1.170 161 F HN 0.479 nan 8.300 nan 0.000 0.450 162 S N 1.737 117.394 115.700 -0.072 0.000 2.549 162 S HA 0.734 5.204 4.470 -0.000 0.000 0.280 162 S C -1.763 172.805 174.600 -0.054 0.000 1.109 162 S CA -0.755 57.484 58.200 0.066 0.000 0.905 162 S CB 1.559 64.814 63.200 0.092 0.000 1.081 162 S HN 0.420 nan 8.310 nan 0.000 0.477 163 Y N 0.908 121.506 120.300 0.496 0.000 2.545 163 Y HA 0.765 5.315 4.550 -0.000 0.000 0.348 163 Y C -0.735 175.078 175.900 -0.145 0.000 1.002 163 Y CA -1.092 57.157 58.100 0.247 0.000 1.039 163 Y CB 1.440 40.046 38.460 0.244 0.000 1.271 163 Y HN 0.483 nan 8.280 nan 0.000 0.467 164 L N 3.270 124.186 121.223 -0.512 0.000 2.441 164 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 164 L C -1.529 175.042 176.870 -0.499 0.000 0.973 164 L CA -0.606 53.715 54.840 -0.864 0.000 0.842 164 L CB 1.193 42.072 42.059 -1.967 0.000 1.239 164 L HN 0.580 nan 8.230 nan 0.000 0.406 165 N N 5.433 123.974 118.700 -0.266 0.000 2.514 165 N HA 0.639 5.379 4.740 -0.000 0.000 0.277 165 N C -0.912 174.577 175.510 -0.036 0.000 1.126 165 N CA 0.237 53.179 53.050 -0.180 0.000 0.978 165 N CB 1.054 39.384 38.487 -0.261 0.000 1.106 165 N HN 0.631 nan 8.380 nan 0.000 0.461 166 F N -2.104 117.636 119.950 -0.351 0.000 2.817 166 F HA 0.446 4.973 4.527 -0.000 0.000 0.317 166 F C -1.190 174.493 175.800 -0.195 0.000 1.168 166 F CA -1.009 56.824 58.000 -0.279 0.000 0.911 166 F CB 1.325 40.061 39.000 -0.440 0.000 1.337 166 F HN 0.022 nan 8.300 nan 0.000 0.464 167 T N 3.439 117.766 114.554 -0.378 0.000 2.893 167 T HA 0.377 4.726 4.350 -0.000 0.000 0.324 167 T C -2.799 171.730 174.700 -0.286 0.000 1.082 167 T CA -1.266 60.593 62.100 -0.401 0.000 0.983 167 T CB 1.098 69.889 68.868 -0.128 0.000 1.005 167 T HN 0.388 nan 8.240 nan 0.000 0.475 168 P HA 0.217 nan 4.420 nan 0.000 0.266 168 P C -0.547 177.014 177.300 0.436 0.000 1.195 168 P CA -0.085 63.093 63.100 0.131 0.000 0.768 168 P CB 0.950 32.715 31.700 0.108 0.000 0.838 169 E N 3.396 123.931 120.200 0.557 0.000 2.317 169 E HA 0.277 4.626 4.350 -0.000 0.000 0.270 169 E C -1.969 174.759 176.600 0.212 0.000 0.885 169 E CA -2.239 54.351 56.400 0.316 0.000 0.760 169 E CB 1.173 31.007 29.700 0.224 0.000 1.227 169 E HN 0.126 nan 8.360 nan 0.000 0.434 170 P HA -0.220 nan 4.420 nan 0.000 0.218 170 P C 1.020 178.332 177.300 0.021 0.000 1.152 170 P CA 1.881 64.710 63.100 -0.453 0.000 0.857 170 P CB 0.260 31.613 31.700 -0.579 0.000 0.787 171 S N -3.235 112.519 115.700 0.091 0.000 2.605 171 S HA 0.065 4.535 4.470 -0.000 0.000 0.217 171 S C 0.556 175.366 174.600 0.350 0.000 0.958 171 S CA -0.347 57.957 58.200 0.173 0.000 0.919 171 S CB -0.732 62.532 63.200 0.107 0.000 0.780 171 S HN -0.014 nan 8.310 nan 0.000 0.507 172 D N 1.907 122.549 120.400 0.405 0.000 2.423 172 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 172 D C -0.259 176.181 176.300 0.234 0.000 1.142 172 D CA 0.491 54.751 54.000 0.432 0.000 0.884 172 D CB 0.621 41.885 40.800 0.773 0.000 1.199 172 D HN 0.331 nan 8.370 nan 0.000 0.438 173 I N 2.032 122.509 120.570 -0.156 0.000 2.611 173 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 173 I C -1.053 175.002 176.117 -0.104 0.000 1.184 173 I CA -0.543 60.736 61.300 -0.034 0.000 1.054 173 I CB 1.072 39.017 38.000 -0.092 0.000 1.257 173 I HN 0.117 nan 8.210 nan 0.000 0.435 174 F N 3.293 123.432 119.950 0.315 0.000 2.598 174 F HA 0.711 5.238 4.527 -0.000 0.000 0.327 174 F C 0.264 176.242 175.800 0.297 0.000 1.057 174 F CA -0.554 57.605 58.000 0.266 0.000 0.957 174 F CB 2.356 41.432 39.000 0.126 0.000 1.278 174 F HN 0.390 nan 8.300 nan 0.000 0.484 175 S N -0.212 115.743 115.700 0.425 0.000 2.541 175 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 175 S C -1.648 172.967 174.600 0.025 0.000 1.133 175 S CA -0.876 57.404 58.200 0.134 0.000 0.876 175 S CB 1.258 64.446 63.200 -0.020 0.000 1.105 175 S HN 0.913 nan 8.310 nan 0.000 0.470 176 c N 3.795 122.247 118.600 -0.246 0.000 2.298 176 c HA 0.747 5.317 4.570 -0.000 0.000 0.323 176 c C -0.626 173.209 174.090 -0.425 0.000 1.284 176 c CA -0.738 55.256 56.329 -0.558 0.000 1.577 176 c CB -1.343 40.711 42.510 -0.759 0.000 2.249 176 c HN 0.839 nan 8.230 nan 0.000 0.497 177 I N 6.706 127.047 120.570 -0.381 0.000 2.362 177 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 177 I C -0.465 175.486 176.117 -0.277 0.000 0.994 177 I CA -0.421 60.709 61.300 -0.283 0.000 1.158 177 I CB 1.661 39.546 38.000 -0.192 0.000 1.315 177 I HN 0.313 nan 8.210 nan 0.000 0.451 178 V N 5.198 124.960 119.914 -0.252 0.000 2.384 178 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 178 V C 0.113 176.113 176.094 -0.157 0.000 1.020 178 V CA -0.373 61.801 62.300 -0.210 0.000 0.850 178 V CB 1.668 33.365 31.823 -0.210 0.000 0.987 178 V HN 0.696 nan 8.190 nan 0.000 0.436 179 T N 4.034 118.523 114.554 -0.108 0.000 2.756 179 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 179 T C -0.022 174.704 174.700 0.043 0.000 0.985 179 T CA -0.173 61.896 62.100 -0.052 0.000 0.955 179 T CB -0.015 68.819 68.868 -0.056 0.000 0.930 179 T HN 0.731 nan 8.240 nan 0.000 0.451 180 H N 4.147 123.205 119.070 -0.019 0.000 3.291 180 H HA 0.029 4.585 4.556 -0.000 0.000 0.256 180 H C 0.331 175.651 175.328 -0.014 0.000 1.315 180 H CA -0.766 55.288 56.048 0.009 0.000 1.521 180 H CB 0.232 30.055 29.762 0.102 0.000 1.621 180 H HN 0.462 nan 8.280 nan 0.000 0.498 181 E N 4.802 125.029 120.200 0.045 0.000 3.231 181 E HA -0.204 4.146 4.350 -0.000 0.000 0.271 181 E C 0.879 177.428 176.600 -0.086 0.000 0.877 181 E CA 1.084 57.459 56.400 -0.041 0.000 0.973 181 E CB 0.007 29.677 29.700 -0.050 0.000 0.922 181 E HN 0.790 nan 8.360 nan 0.000 0.532 182 I N 2.742 123.277 120.570 -0.059 0.000 5.799 182 I HA -0.311 3.859 4.170 -0.000 0.000 0.126 182 I C 0.270 176.360 176.117 -0.045 0.000 1.817 182 I CA 0.579 61.845 61.300 -0.056 0.000 2.037 182 I CB -1.254 36.705 38.000 -0.069 0.000 3.393 182 I HN 0.670 nan 8.210 nan 0.000 0.169 183 D N 0.482 120.866 120.400 -0.028 0.000 2.751 183 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 183 D C 1.257 177.567 176.300 0.015 0.000 1.149 183 D CA 1.710 55.705 54.000 -0.009 0.000 0.682 183 D CB -0.010 40.782 40.800 -0.013 0.000 1.068 183 D HN 0.615 nan 8.370 nan 0.000 0.429 184 R N -1.003 119.509 120.500 0.021 0.000 2.093 184 R HA 0.090 4.429 4.340 -0.000 0.000 0.224 184 R C 0.542 176.976 176.300 0.223 0.000 1.101 184 R CA 1.078 57.211 56.100 0.056 0.000 0.979 184 R CB 0.242 30.500 30.300 -0.070 0.000 0.877 184 R HN 0.441 nan 8.270 nan 0.000 0.441 185 Y N -1.264 119.082 120.300 0.076 0.000 2.638 185 Y HA 0.184 4.734 4.550 -0.000 0.000 0.334 185 Y C -1.835 174.100 175.900 0.058 0.000 1.182 185 Y CA -1.000 57.148 58.100 0.081 0.000 1.102 185 Y CB 1.683 40.225 38.460 0.137 0.000 1.343 185 Y HN -0.241 nan 8.280 nan 0.000 0.463 186 T N 3.964 118.057 114.554 -0.768 0.000 2.879 186 T HA 0.866 5.216 4.350 -0.000 0.000 0.290 186 T C -1.034 173.148 174.700 -0.865 0.000 0.993 186 T CA -0.223 61.522 62.100 -0.592 0.000 0.975 186 T CB 1.171 69.848 68.868 -0.319 0.000 0.981 186 T HN 0.837 nan 8.240 nan 0.000 0.439 187 A N 3.559 126.072 122.820 -0.511 0.000 2.355 187 A HA 0.948 5.268 4.320 -0.000 0.000 0.324 187 A C -0.806 176.630 177.584 -0.247 0.000 1.117 187 A CA -0.783 51.063 52.037 -0.318 0.000 0.785 187 A CB 0.741 19.691 19.000 -0.084 0.000 1.254 187 A HN 0.847 nan 8.150 nan 0.000 0.453 188 I N 0.935 121.376 120.570 -0.215 0.000 2.569 188 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 188 I C 0.022 175.937 176.117 -0.338 0.000 1.088 188 I CA -0.539 60.571 61.300 -0.316 0.000 1.047 188 I CB 2.169 39.952 38.000 -0.362 0.000 1.237 188 I HN 0.709 nan 8.210 nan 0.000 0.421 189 A N 5.788 128.381 122.820 -0.378 0.000 2.343 189 A HA 0.812 5.132 4.320 -0.000 0.000 0.316 189 A C -1.577 175.833 177.584 -0.290 0.000 1.104 189 A CA -0.349 51.555 52.037 -0.222 0.000 0.768 189 A CB 0.780 19.731 19.000 -0.082 0.000 1.213 189 A HN 0.603 nan 8.150 nan 0.000 0.456 190 Y N -0.085 120.287 120.300 0.121 0.000 2.420 190 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 190 Y C -0.331 175.725 175.900 0.259 0.000 1.094 190 Y CA -0.134 58.070 58.100 0.173 0.000 1.126 190 Y CB 1.772 40.299 38.460 0.112 0.000 1.217 190 Y HN 0.805 nan 8.280 nan 0.000 0.462 191 W N 4.801 126.282 121.300 0.302 0.000 2.739 191 W HA 0.675 5.335 4.660 -0.000 0.000 0.331 191 W C -1.796 174.883 176.519 0.268 0.000 1.049 191 W CA -1.133 56.361 57.345 0.250 0.000 1.234 191 W CB 1.331 30.912 29.460 0.202 0.000 1.404 191 W HN 0.398 nan 8.180 nan 0.000 0.477 192 V N 4.231 123.716 119.914 -0.715 0.000 2.876 192 V HA 0.731 4.851 4.120 -0.000 0.000 0.312 192 V C -2.762 172.630 176.094 -1.170 0.000 1.085 192 V CA -3.059 58.853 62.300 -0.647 0.000 0.945 192 V CB 1.730 33.413 31.823 -0.235 0.000 1.017 192 V HN 0.494 nan 8.190 nan 0.000 0.428 193 P HA 0.455 nan 4.420 nan 0.000 0.270 193 P C -0.816 176.395 177.300 -0.147 0.000 1.242 193 P CA 0.090 62.957 63.100 -0.389 0.000 0.768 193 P CB 0.262 32.120 31.700 0.263 0.000 0.820 194 R N 3.120 123.532 120.500 -0.147 0.000 2.698 194 R HA 0.304 4.643 4.340 -0.000 0.000 0.275 194 R C -0.107 176.178 176.300 -0.024 0.000 1.001 194 R CA -0.742 55.326 56.100 -0.053 0.000 0.896 194 R CB 1.427 31.684 30.300 -0.071 0.000 1.218 194 R HN 0.419 nan 8.270 nan 0.000 0.462 195 N N -0.168 118.535 118.700 0.005 0.000 2.727 195 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 195 N C -0.406 175.090 175.510 -0.023 0.000 1.048 195 N CA 1.149 54.203 53.050 0.007 0.000 0.714 195 N CB -0.956 37.539 38.487 0.013 0.000 0.959 195 N HN 0.750 nan 8.380 nan 0.000 0.544 196 A N 0.063 122.840 122.820 -0.071 0.000 2.531 196 A HA 0.268 4.588 4.320 -0.000 0.000 0.236 196 A C 0.734 178.273 177.584 -0.076 0.000 1.062 196 A CA 0.003 51.923 52.037 -0.195 0.000 0.760 196 A CB 0.303 19.010 19.000 -0.488 0.000 0.995 196 A HN 0.294 nan 8.150 nan 0.000 0.501 197 L N 3.868 125.044 121.223 -0.078 0.000 2.367 197 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 197 L C -1.817 175.054 176.870 0.000 0.000 1.129 197 L CA -0.951 53.874 54.840 -0.025 0.000 0.839 197 L CB 0.120 42.165 42.059 -0.023 0.000 1.133 197 L HN 0.469 nan 8.230 nan 0.000 0.453 198 P HA 0.014 nan 4.420 nan 0.000 0.261 198 P C -0.506 176.816 177.300 0.036 0.000 1.183 198 P CA 0.189 63.314 63.100 0.041 0.000 0.761 198 P CB 0.564 32.284 31.700 0.033 0.000 0.785 199 S N 2.247 117.979 115.700 0.053 0.000 2.585 199 S HA 0.186 4.656 4.470 -0.000 0.000 0.277 199 S C 0.140 174.759 174.600 0.033 0.000 1.241 199 S CA -0.863 57.363 58.200 0.044 0.000 1.041 199 S CB 0.173 63.411 63.200 0.065 0.000 0.987 199 S HN 0.432 nan 8.310 nan 0.000 0.512 200 D N 0.000 120.414 120.400 0.023 0.000 6.856 200 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 200 D CA 0.000 54.010 54.000 0.017 0.000 0.868 200 D CB 0.000 40.806 40.800 0.010 0.000 0.688 200 D HN 0.000 nan 8.370 nan 0.000 0.683