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 1pg7_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK EYYMHWVRQA PGKGLEWVGL DATA SEQUENCE IPEQGNTIYD PKFQDRATIS ADNSKNTAYL QLRAEDTAVY YcARDTAAYF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.549 176.600 -0.085 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 V N 3.993 123.760 119.914 -0.246 0.000 2.555 2 V HA 0.220 4.341 4.120 0.002 0.000 0.286 2 V C 0.132 176.090 176.094 -0.227 0.000 1.044 2 V CA 0.390 62.464 62.300 -0.377 0.000 1.026 2 V CB 1.235 32.344 31.823 -1.190 0.000 0.981 2 V HN 0.621 nan 8.190 nan 0.000 0.480 3 Q N 4.323 124.095 119.800 -0.048 0.000 2.379 3 Q HA 0.705 5.046 4.340 0.002 0.000 0.278 3 Q C -1.563 174.476 176.000 0.064 0.000 1.068 3 Q CA -0.730 55.084 55.803 0.019 0.000 0.816 3 Q CB 3.019 31.767 28.738 0.016 0.000 1.387 3 Q HN 0.580 nan 8.270 nan 0.000 0.413 4 L N 1.921 123.187 121.223 0.072 0.000 2.441 4 L HA 0.600 4.941 4.340 0.002 0.000 0.270 4 L C -1.221 175.681 176.870 0.053 0.000 0.973 4 L CA -0.889 53.983 54.840 0.054 0.000 0.842 4 L CB 2.016 44.108 42.059 0.055 0.000 1.239 4 L HN 0.325 nan 8.230 nan 0.000 0.406 5 V N 2.732 122.661 119.914 0.025 0.000 2.407 5 V HA 0.355 4.475 4.120 0.002 0.000 0.291 5 V C -0.163 175.956 176.094 0.042 0.000 1.018 5 V CA -0.647 61.676 62.300 0.039 0.000 0.842 5 V CB 1.910 33.748 31.823 0.025 0.000 0.996 5 V HN 0.695 nan 8.190 nan 0.000 0.426 6 E N 2.963 123.209 120.200 0.076 0.000 2.248 6 E HA 0.780 5.131 4.350 0.002 0.000 0.272 6 E C -0.375 176.285 176.600 0.101 0.000 1.008 6 E CA -0.492 55.978 56.400 0.117 0.000 0.856 6 E CB 2.073 31.878 29.700 0.175 0.000 1.120 6 E HN 0.772 nan 8.360 nan 0.000 0.397 7 S N -0.473 115.294 115.700 0.113 0.000 2.625 7 S HA 0.725 5.195 4.470 0.002 0.000 0.271 7 S C 0.469 175.114 174.600 0.075 0.000 1.161 7 S CA -0.251 57.996 58.200 0.079 0.000 0.820 7 S CB 1.680 64.917 63.200 0.062 0.000 1.137 7 S HN 0.858 nan 8.310 nan 0.000 0.470 8 G N -0.375 108.451 108.800 0.043 0.000 2.231 8 G HA2 0.064 4.025 3.960 0.002 0.000 0.206 8 G HA3 0.064 4.025 3.960 0.002 0.000 0.206 8 G C 0.671 175.566 174.900 -0.008 0.000 0.996 8 G CA 0.087 45.197 45.100 0.017 0.000 0.645 8 G HN 1.572 nan 8.290 nan 0.000 0.498 9 G N -0.104 108.700 108.800 0.007 0.000 2.636 9 G HA2 0.723 4.684 3.960 0.002 0.000 0.246 9 G HA3 0.723 4.684 3.960 0.002 0.000 0.246 9 G C 0.635 175.538 174.900 0.006 0.000 1.216 9 G CA 1.092 46.194 45.100 0.002 0.000 0.854 9 G HN 1.800 nan 8.290 nan 0.000 0.572 10 G N -1.053 107.754 108.800 0.012 0.000 2.356 10 G HA2 0.436 4.397 3.960 0.002 0.000 0.288 10 G HA3 0.436 4.397 3.960 0.002 0.000 0.288 10 G C -1.444 173.478 174.900 0.038 0.000 1.302 10 G CA -0.513 44.598 45.100 0.020 0.000 0.887 10 G HN 1.265 nan 8.290 nan 0.000 0.521 11 L N 0.577 121.833 121.223 0.054 0.000 2.360 11 L HA 0.697 5.038 4.340 0.002 0.000 0.276 11 L C -0.078 176.835 176.870 0.073 0.000 1.121 11 L CA -0.241 54.656 54.840 0.096 0.000 0.845 11 L CB 0.965 43.107 42.059 0.138 0.000 1.143 11 L HN 0.584 nan 8.230 nan 0.000 0.452 12 V N 4.649 124.608 119.914 0.075 0.000 2.709 12 V HA 0.445 4.566 4.120 0.002 0.000 0.308 12 V C -0.329 175.793 176.094 0.047 0.000 1.062 12 V CA -0.968 61.358 62.300 0.043 0.000 0.901 12 V CB 1.797 33.629 31.823 0.015 0.000 1.003 12 V HN 0.698 nan 8.190 nan 0.000 0.425 13 Q N 2.955 122.772 119.800 0.028 0.000 2.394 13 Q HA 0.316 4.657 4.340 0.002 0.000 0.248 13 Q C -2.470 173.535 176.000 0.010 0.000 0.992 13 Q CA -1.935 53.877 55.803 0.016 0.000 0.888 13 Q CB 0.543 29.283 28.738 0.004 0.000 1.257 13 Q HN 0.411 nan 8.270 nan 0.000 0.462 14 P HA 0.030 nan 4.420 nan 0.000 0.264 14 P C 0.543 177.842 177.300 -0.002 0.000 1.193 14 P CA 1.039 64.141 63.100 0.004 0.000 0.763 14 P CB 0.370 32.068 31.700 -0.003 0.000 0.810 15 G N 1.963 110.763 108.800 -0.001 0.000 2.213 15 G HA2 -0.161 3.800 3.960 0.002 0.000 0.236 15 G HA3 -0.161 3.800 3.960 0.002 0.000 0.236 15 G C 0.668 175.561 174.900 -0.012 0.000 0.991 15 G CA -0.149 44.947 45.100 -0.007 0.000 0.629 15 G HN 0.853 nan 8.290 nan 0.000 0.517 16 G N -0.051 108.742 108.800 -0.011 0.000 2.516 16 G HA2 0.694 4.655 3.960 0.002 0.000 0.276 16 G HA3 0.694 4.655 3.960 0.002 0.000 0.276 16 G C 0.379 175.260 174.900 -0.031 0.000 1.390 16 G CA 0.948 46.037 45.100 -0.019 0.000 1.050 16 G HN 1.718 nan 8.290 nan 0.000 0.519 17 S N -1.506 114.168 115.700 -0.044 0.000 2.599 17 S HA 0.698 5.169 4.470 0.002 0.000 0.287 17 S C -0.922 173.626 174.600 -0.087 0.000 1.105 17 S CA -0.793 57.366 58.200 -0.068 0.000 0.899 17 S CB 1.761 64.918 63.200 -0.072 0.000 1.100 17 S HN 1.230 nan 8.310 nan 0.000 0.482 18 L N -0.884 120.261 121.223 -0.131 0.000 2.362 18 L HA 0.985 5.326 4.340 0.002 0.000 0.271 18 L C -0.731 176.025 176.870 -0.189 0.000 1.002 18 L CA -0.954 53.785 54.840 -0.168 0.000 0.818 18 L CB 1.290 43.200 42.059 -0.249 0.000 1.298 18 L HN 0.624 nan 8.230 nan 0.000 0.420 19 R N 3.020 123.426 120.500 -0.157 0.000 2.472 19 R HA 0.671 5.012 4.340 0.002 0.000 0.294 19 R C -1.369 174.876 176.300 -0.092 0.000 1.243 19 R CA -0.356 55.666 56.100 -0.130 0.000 1.023 19 R CB 1.107 31.354 30.300 -0.088 0.000 1.157 19 R HN 0.767 nan 8.270 nan 0.000 0.530 20 L N 1.334 122.460 121.223 -0.162 0.000 2.325 20 L HA 0.602 4.943 4.340 0.002 0.000 0.279 20 L C 0.006 176.956 176.870 0.133 0.000 1.054 20 L CA -0.610 54.179 54.840 -0.086 0.000 0.804 20 L CB 1.857 43.725 42.059 -0.319 0.000 1.200 20 L HN 0.464 nan 8.230 nan 0.000 0.436 21 S N 0.876 116.706 115.700 0.218 0.000 2.537 21 S HA 0.430 4.901 4.470 0.002 0.000 0.301 21 S C -0.845 173.860 174.600 0.174 0.000 1.092 21 S CA -0.562 57.741 58.200 0.172 0.000 1.048 21 S CB 1.915 65.198 63.200 0.139 0.000 1.053 21 S HN 0.704 nan 8.310 nan 0.000 0.501 22 c N 3.508 122.111 118.600 0.006 0.000 2.534 22 c HA 0.735 5.306 4.570 0.002 0.000 0.309 22 c C 0.262 174.270 174.090 -0.136 0.000 1.072 22 c CA -0.602 55.699 56.329 -0.048 0.000 1.441 22 c CB -1.500 40.900 42.510 -0.183 0.000 1.906 22 c HN 0.956 nan 8.230 nan 0.000 0.429 23 A N 4.550 127.316 122.820 -0.091 0.000 2.354 23 A HA 0.685 5.006 4.320 0.002 0.000 0.281 23 A C 0.528 178.044 177.584 -0.113 0.000 1.174 23 A CA 0.318 52.290 52.037 -0.108 0.000 0.828 23 A CB 0.277 19.239 19.000 -0.063 0.000 1.099 23 A HN 1.541 nan 8.150 nan 0.000 0.516 24 A N 2.579 125.285 122.820 -0.189 0.000 2.295 24 A HA 0.795 5.116 4.320 0.002 0.000 0.318 24 A C 0.327 177.743 177.584 -0.280 0.000 1.134 24 A CA -0.349 51.529 52.037 -0.264 0.000 0.827 24 A CB 0.884 19.525 19.000 -0.599 0.000 1.136 24 A HN 0.950 nan 8.150 nan 0.000 0.493 25 S N -1.255 114.313 115.700 -0.220 0.000 2.541 25 S HA 0.611 5.082 4.470 0.002 0.000 0.271 25 S C 0.454 175.018 174.600 -0.060 0.000 1.133 25 S CA 0.370 58.481 58.200 -0.148 0.000 0.876 25 S CB 1.653 64.814 63.200 -0.066 0.000 1.105 25 S HN 2.448 nan 8.310 nan 0.000 0.470 26 G N 1.534 110.302 108.800 -0.054 0.000 2.159 26 G HA2 -0.188 3.773 3.960 0.002 0.000 0.256 26 G HA3 -0.188 3.773 3.960 0.002 0.000 0.256 26 G C -0.164 174.824 174.900 0.147 0.000 0.977 26 G CA 0.924 46.042 45.100 0.029 0.000 0.652 26 G HN 1.607 nan 8.290 nan 0.000 0.531 27 F N -2.337 117.542 119.950 -0.118 0.000 2.900 27 F HA 0.647 5.175 4.527 0.002 0.000 0.321 27 F C -1.556 174.218 175.800 -0.043 0.000 1.160 27 F CA -1.804 56.146 58.000 -0.083 0.000 0.890 27 F CB 0.376 39.245 39.000 -0.218 0.000 1.334 27 F HN -0.071 nan 8.300 nan 0.000 0.459 28 N N 2.113 120.803 118.700 -0.017 0.000 2.417 28 N HA 0.348 5.089 4.740 0.002 0.000 0.274 28 N C 0.921 176.450 175.510 0.032 0.000 0.987 28 N CA -0.277 52.691 53.050 -0.136 0.000 0.912 28 N CB 2.106 40.594 38.487 0.003 0.000 1.177 28 N HN 0.840 nan 8.380 nan 0.000 0.490 29 I N 0.909 121.367 120.570 -0.186 0.000 2.315 29 I HA -0.217 3.954 4.170 0.002 0.000 0.251 29 I C 2.047 178.239 176.117 0.124 0.000 1.125 29 I CA 1.467 62.802 61.300 0.058 0.000 1.392 29 I CB -0.211 37.754 38.000 -0.059 0.000 1.065 29 I HN 0.432 nan 8.210 nan 0.000 0.424 30 K N 1.121 121.551 120.400 0.050 0.000 2.218 30 K HA -0.204 4.117 4.320 0.002 0.000 0.205 30 K C 1.546 178.165 176.600 0.031 0.000 1.046 30 K CA 1.976 58.278 56.287 0.026 0.000 0.933 30 K CB -0.079 32.423 32.500 0.004 0.000 0.728 30 K HN 0.615 nan 8.250 nan 0.000 0.454 31 E N -1.317 118.946 120.200 0.106 0.000 2.474 31 E HA 0.043 4.394 4.350 0.002 0.000 0.195 31 E C -0.730 175.804 176.600 -0.111 0.000 1.039 31 E CA -0.084 56.314 56.400 -0.003 0.000 0.881 31 E CB 0.378 30.066 29.700 -0.019 0.000 0.970 31 E HN 0.166 nan 8.360 nan 0.000 0.486 32 Y N -0.931 119.401 120.300 0.053 0.000 2.576 32 Y HA 0.314 4.864 4.550 0.001 0.000 0.346 32 Y C -0.599 175.315 175.900 0.024 0.000 1.018 32 Y CA -1.371 56.778 58.100 0.082 0.000 1.050 32 Y CB 1.003 39.543 38.460 0.132 0.000 1.280 32 Y HN -0.116 nan 8.280 nan 0.000 0.474 33 Y N 2.722 123.153 120.300 0.219 0.000 2.402 33 Y HA 0.274 4.825 4.550 0.001 0.000 0.333 33 Y C -0.068 175.955 175.900 0.205 0.000 1.076 33 Y CA -0.148 58.044 58.100 0.153 0.000 1.299 33 Y CB 0.430 38.992 38.460 0.171 0.000 1.197 33 Y HN 0.233 nan 8.280 nan 0.000 0.517 34 M N 4.387 124.102 119.600 0.192 0.000 2.364 34 M HA 0.365 4.846 4.480 0.002 0.000 0.334 34 M C -0.433 175.882 176.300 0.024 0.000 1.107 34 M CA -0.557 54.813 55.300 0.117 0.000 0.988 34 M CB 1.374 33.983 32.600 0.016 0.000 1.673 34 M HN 0.709 nan 8.290 nan 0.000 0.441 35 H N 0.141 119.135 119.070 -0.127 0.000 2.855 35 H HA 0.505 5.062 4.556 0.002 0.000 0.363 35 H C -1.469 173.648 175.328 -0.351 0.000 1.185 35 H CA -0.582 55.408 56.048 -0.096 0.000 1.174 35 H CB 2.144 31.939 29.762 0.055 0.000 1.857 35 H HN 0.648 nan 8.280 nan 0.000 0.565 36 W N 0.803 122.064 121.300 -0.064 0.000 2.839 36 W HA 0.490 5.152 4.660 0.003 0.000 0.334 36 W C -1.054 175.421 176.519 -0.074 0.000 1.064 36 W CA -0.428 56.881 57.345 -0.061 0.000 1.236 36 W CB 1.893 31.322 29.460 -0.052 0.000 1.405 36 W HN 0.152 nan 8.180 nan 0.000 0.478 37 V N 3.795 123.889 119.914 0.300 0.000 2.876 37 V HA 0.683 4.804 4.120 0.002 0.000 0.312 37 V C -0.360 175.936 176.094 0.338 0.000 1.085 37 V CA -1.239 61.242 62.300 0.301 0.000 0.945 37 V CB 2.220 34.232 31.823 0.315 0.000 1.017 37 V HN 0.593 nan 8.190 nan 0.000 0.428 38 R N 2.592 123.207 120.500 0.191 0.000 2.836 38 R HA 0.832 5.173 4.340 0.002 0.000 0.269 38 R C -1.330 175.000 176.300 0.050 0.000 1.010 38 R CA -0.950 55.112 56.100 -0.063 0.000 0.930 38 R CB 2.291 32.231 30.300 -0.599 0.000 1.218 38 R HN 0.611 nan 8.270 nan 0.000 0.473 39 Q N 1.612 121.401 119.800 -0.019 0.000 2.309 39 Q HA 0.476 4.817 4.340 0.002 0.000 0.254 39 Q C -1.489 174.517 176.000 0.010 0.000 0.938 39 Q CA -0.515 55.324 55.803 0.060 0.000 0.789 39 Q CB 2.223 31.059 28.738 0.163 0.000 1.313 39 Q HN 0.862 nan 8.270 nan 0.000 0.438 40 A N 4.634 127.469 122.820 0.025 0.000 2.386 40 A HA 0.510 4.831 4.320 0.002 0.000 0.248 40 A C -2.284 175.336 177.584 0.059 0.000 1.082 40 A CA -1.094 50.968 52.037 0.041 0.000 0.789 40 A CB -0.169 18.864 19.000 0.054 0.000 1.025 40 A HN 0.592 nan 8.150 nan 0.000 0.490 41 P HA 0.131 nan 4.420 nan 0.000 0.258 41 P C 0.962 178.307 177.300 0.075 0.000 1.172 41 P CA 2.177 65.326 63.100 0.081 0.000 0.762 41 P CB 0.211 31.976 31.700 0.108 0.000 0.764 42 G N 1.677 110.518 108.800 0.069 0.000 2.187 42 G HA2 -0.251 3.710 3.960 0.002 0.000 0.261 42 G HA3 -0.251 3.710 3.960 0.002 0.000 0.261 42 G C 0.329 175.263 174.900 0.056 0.000 1.000 42 G CA 0.195 45.333 45.100 0.062 0.000 0.718 42 G HN 0.460 nan 8.290 nan 0.000 0.519 43 K N -0.307 120.128 120.400 0.059 0.000 2.354 43 K HA 0.723 5.043 4.320 0.002 0.000 0.238 43 K C 1.108 177.746 176.600 0.062 0.000 1.068 43 K CA -0.042 56.280 56.287 0.058 0.000 0.925 43 K CB 0.595 33.131 32.500 0.060 0.000 1.286 43 K HN 0.280 nan 8.250 nan 0.000 0.500 44 G N 0.082 108.922 108.800 0.066 0.000 2.563 44 G HA2 0.430 4.391 3.960 0.002 0.000 0.283 44 G HA3 0.430 4.391 3.960 0.002 0.000 0.283 44 G C -0.351 174.610 174.900 0.101 0.000 1.309 44 G CA -0.631 44.514 45.100 0.075 0.000 1.022 44 G HN 0.284 nan 8.290 nan 0.000 0.501 45 L N -0.135 121.161 121.223 0.122 0.000 2.350 45 L HA 0.431 4.772 4.340 0.002 0.000 0.275 45 L C 0.075 177.072 176.870 0.212 0.000 1.099 45 L CA -0.219 54.724 54.840 0.172 0.000 0.808 45 L CB 1.238 43.410 42.059 0.190 0.000 1.149 45 L HN 0.510 nan 8.230 nan 0.000 0.442 46 E N 1.249 121.600 120.200 0.252 0.000 2.272 46 E HA 0.193 4.544 4.350 0.002 0.000 0.269 46 E C -1.686 175.163 176.600 0.415 0.000 0.877 46 E CA -0.731 55.856 56.400 0.312 0.000 0.755 46 E CB 2.363 32.230 29.700 0.279 0.000 1.192 46 E HN 0.403 nan 8.360 nan 0.000 0.422 47 W N 3.837 125.310 121.300 0.288 0.000 2.316 47 W HA 0.264 4.925 4.660 0.001 0.000 0.311 47 W C -0.090 176.637 176.519 0.345 0.000 1.217 47 W CA -0.217 57.315 57.345 0.312 0.000 1.199 47 W CB 0.860 30.508 29.460 0.314 0.000 1.202 47 W HN 0.358 nan 8.180 nan 0.000 0.528 48 V N 5.186 124.920 119.914 -0.301 0.000 2.521 48 V HA 0.519 4.640 4.120 0.002 0.000 0.239 48 V C 1.068 176.616 176.094 -0.909 0.000 1.053 48 V CA 1.156 63.164 62.300 -0.487 0.000 1.073 48 V CB -0.724 30.851 31.823 -0.413 0.000 0.746 48 V HN 0.805 nan 8.190 nan 0.000 0.476 49 G N -0.212 107.801 108.800 -1.311 0.000 2.342 49 G HA2 0.531 4.492 3.960 0.002 0.000 0.297 49 G HA3 0.531 4.492 3.960 0.002 0.000 0.297 49 G C -2.218 172.323 174.900 -0.598 0.000 1.313 49 G CA -0.079 44.219 45.100 -1.337 0.000 0.830 49 G HN 0.493 nan 8.290 nan 0.000 0.506 50 L N -1.638 119.392 121.223 -0.322 0.000 2.403 50 L HA 0.971 5.312 4.340 0.002 0.000 0.253 50 L C -0.583 176.181 176.870 -0.176 0.000 1.045 50 L CA -1.064 53.635 54.840 -0.235 0.000 0.845 50 L CB 1.710 43.576 42.059 -0.321 0.000 1.447 50 L HN 0.969 nan 8.230 nan 0.000 0.411 51 I N -0.464 120.039 120.570 -0.111 0.000 3.595 51 I HA 0.754 4.925 4.170 0.002 0.000 0.289 51 I C -2.239 173.813 176.117 -0.108 0.000 1.145 51 I CA -1.772 59.483 61.300 -0.076 0.000 1.071 51 I CB 3.088 41.073 38.000 -0.024 0.000 1.364 51 I HN 0.740 nan 8.210 nan 0.000 0.486 52 P HA 0.220 nan 4.420 nan 0.000 0.450 52 P C 0.208 177.385 177.300 -0.205 0.000 1.203 52 P CA 0.099 63.016 63.100 -0.306 0.000 1.744 52 P CB 0.893 32.407 31.700 -0.310 0.000 1.453 53 E N 0.997 121.068 120.200 -0.214 0.000 2.106 53 E HA -0.128 4.223 4.350 0.002 0.000 0.192 53 E C 1.495 178.061 176.600 -0.058 0.000 0.984 53 E CA 1.211 57.554 56.400 -0.096 0.000 0.806 53 E CB 0.166 29.841 29.700 -0.041 0.000 0.750 53 E HN 0.259 nan 8.360 nan 0.000 0.458 54 Q N -1.450 118.317 119.800 -0.056 0.000 1.988 54 Q HA 0.114 4.454 4.340 0.002 0.000 0.202 54 Q C 0.864 176.850 176.000 -0.024 0.000 0.760 54 Q CA 0.848 56.634 55.803 -0.028 0.000 0.940 54 Q CB 0.792 29.526 28.738 -0.007 0.000 1.214 54 Q HN 0.220 nan 8.270 nan 0.000 0.432 55 G N 1.687 110.461 108.800 -0.043 0.000 2.157 55 G HA2 -0.250 3.711 3.960 0.002 0.000 0.239 55 G HA3 -0.250 3.711 3.960 0.002 0.000 0.239 55 G C -0.205 174.687 174.900 -0.012 0.000 0.982 55 G CA 0.022 45.105 45.100 -0.027 0.000 0.650 55 G HN 0.342 nan 8.290 nan 0.000 0.527 56 N N 1.340 120.035 118.700 -0.010 0.000 2.441 56 N HA 0.454 5.195 4.740 0.002 0.000 0.251 56 N C 0.518 176.016 175.510 -0.019 0.000 1.242 56 N CA 1.278 54.333 53.050 0.008 0.000 0.898 56 N CB 0.891 39.396 38.487 0.029 0.000 1.100 56 N HN 0.638 nan 8.380 nan 0.000 0.443 57 T N -0.854 113.680 114.554 -0.034 0.000 2.841 57 T HA 0.630 4.981 4.350 0.002 0.000 0.285 57 T C -0.351 174.178 174.700 -0.284 0.000 0.991 57 T CA -0.850 61.138 62.100 -0.186 0.000 0.966 57 T CB 0.855 69.650 68.868 -0.121 0.000 0.962 57 T HN 0.139 nan 8.240 nan 0.000 0.438 58 I N 3.133 123.453 120.570 -0.417 0.000 2.509 58 I HA 0.531 4.702 4.170 0.002 0.000 0.293 58 I C -1.056 174.784 176.117 -0.463 0.000 1.020 58 I CA -1.135 60.045 61.300 -0.201 0.000 1.088 58 I CB 1.667 39.744 38.000 0.129 0.000 1.267 58 I HN 0.762 nan 8.210 nan 0.000 0.430 59 Y N 1.675 122.045 120.300 0.118 0.000 2.605 59 Y HA 0.370 4.921 4.550 0.002 0.000 0.343 59 Y C 0.221 176.262 175.900 0.235 0.000 1.036 59 Y CA -1.134 56.970 58.100 0.007 0.000 1.065 59 Y CB 0.926 39.387 38.460 0.002 0.000 1.288 59 Y HN 0.432 nan 8.280 nan 0.000 0.481 60 D N 1.763 122.450 120.400 0.477 0.000 2.390 60 D HA 0.154 4.795 4.640 0.002 0.000 0.249 60 D C -1.918 174.652 176.300 0.449 0.000 1.144 60 D CA -1.940 52.395 54.000 0.558 0.000 0.880 60 D CB 1.604 42.790 40.800 0.643 0.000 1.182 60 D HN 0.216 nan 8.370 nan 0.000 0.451 61 P HA -0.146 nan 4.420 nan 0.000 0.218 61 P C 0.969 178.337 177.300 0.113 0.000 1.146 61 P CA 1.363 64.579 63.100 0.194 0.000 0.813 61 P CB 0.241 32.029 31.700 0.146 0.000 0.778 62 K N -1.474 118.952 120.400 0.043 0.000 2.173 62 K HA -0.165 4.156 4.320 0.002 0.000 0.207 62 K C 1.468 177.908 176.600 -0.266 0.000 1.046 62 K CA 1.356 57.547 56.287 -0.161 0.000 0.929 62 K CB -0.605 31.703 32.500 -0.320 0.000 0.720 62 K HN 0.222 nan 8.250 nan 0.000 0.453 63 F N 2.012 121.993 119.950 0.052 0.000 2.748 63 F HA -0.035 4.493 4.527 0.002 0.000 0.299 63 F C 0.333 176.113 175.800 -0.033 0.000 1.154 63 F CA 0.229 58.233 58.000 0.006 0.000 1.446 63 F CB -0.689 38.305 39.000 -0.010 0.000 1.112 63 F HN 0.115 nan 8.300 nan 0.000 0.584 64 Q N 0.800 120.656 119.800 0.095 0.000 2.402 64 Q HA -0.346 3.995 4.340 0.002 0.000 0.370 64 Q C -0.526 175.476 176.000 0.004 0.000 1.334 64 Q CA 0.654 56.483 55.803 0.043 0.000 1.151 64 Q CB -2.025 26.724 28.738 0.020 0.000 1.324 64 Q HN 0.547 nan 8.270 nan 0.000 0.332 65 D N -1.332 119.041 120.400 -0.045 0.000 2.978 65 D HA -0.238 4.403 4.640 0.002 0.000 0.205 65 D C 0.766 176.980 176.300 -0.143 0.000 1.093 65 D CA 1.785 55.712 54.000 -0.122 0.000 1.006 65 D CB -0.817 39.945 40.800 -0.063 0.000 1.116 65 D HN 0.774 nan 8.370 nan 0.000 0.419 66 R N 0.376 120.827 120.500 -0.083 0.000 2.148 66 R HA 0.267 4.608 4.340 0.002 0.000 0.223 66 R C 1.119 177.329 176.300 -0.150 0.000 1.088 66 R CA 1.349 57.407 56.100 -0.070 0.000 0.985 66 R CB 0.255 30.566 30.300 0.019 0.000 0.880 66 R HN 0.246 nan 8.270 nan 0.000 0.451 67 A N 0.824 123.488 122.820 -0.260 0.000 2.305 67 A HA 0.468 4.789 4.320 0.002 0.000 0.322 67 A C -0.610 176.658 177.584 -0.526 0.000 1.187 67 A CA -0.272 51.542 52.037 -0.370 0.000 0.825 67 A CB 1.162 19.910 19.000 -0.421 0.000 1.164 67 A HN 0.021 nan 8.150 nan 0.000 0.498 68 T N 3.257 117.655 114.554 -0.259 0.000 2.847 68 T HA 0.473 4.824 4.350 0.002 0.000 0.291 68 T C -0.391 174.343 174.700 0.057 0.000 0.998 68 T CA 0.048 62.098 62.100 -0.085 0.000 0.967 68 T CB 0.367 69.184 68.868 -0.084 0.000 0.954 68 T HN 0.475 nan 8.240 nan 0.000 0.441 69 I N 3.469 124.201 120.570 0.269 0.000 2.385 69 I HA 0.570 4.741 4.170 0.002 0.000 0.294 69 I C 0.617 176.836 176.117 0.171 0.000 0.988 69 I CA -0.232 61.175 61.300 0.178 0.000 1.265 69 I CB 1.426 39.527 38.000 0.169 0.000 1.388 69 I HN 0.717 nan 8.210 nan 0.000 0.480 70 S N 4.564 120.388 115.700 0.207 0.000 2.720 70 S HA 0.975 5.446 4.470 0.002 0.000 0.287 70 S C -0.995 173.767 174.600 0.271 0.000 1.168 70 S CA -0.753 57.568 58.200 0.201 0.000 0.832 70 S CB 2.356 65.649 63.200 0.156 0.000 1.166 70 S HN 0.862 nan 8.310 nan 0.000 0.493 71 A N 0.245 123.207 122.820 0.237 0.000 2.594 71 A HA 0.688 5.008 4.320 0.002 0.000 0.296 71 A C -2.079 175.614 177.584 0.182 0.000 1.061 71 A CA -0.503 51.652 52.037 0.196 0.000 0.689 71 A CB 1.592 20.642 19.000 0.083 0.000 1.280 71 A HN 0.811 nan 8.150 nan 0.000 0.406 72 D N 1.577 122.084 120.400 0.179 0.000 2.462 72 D HA 0.211 4.852 4.640 0.002 0.000 0.245 72 D C -0.065 176.263 176.300 0.047 0.000 1.122 72 D CA -0.468 53.616 54.000 0.140 0.000 0.864 72 D CB 0.960 41.903 40.800 0.238 0.000 1.098 72 D HN 0.428 nan 8.370 nan 0.000 0.541 73 N N 1.123 119.836 118.700 0.021 0.000 2.104 73 N HA -0.197 4.544 4.740 0.002 0.000 0.190 73 N C 1.896 177.394 175.510 -0.020 0.000 1.024 73 N CA 1.227 54.270 53.050 -0.012 0.000 0.853 73 N CB -0.204 38.278 38.487 -0.009 0.000 1.008 73 N HN 0.507 nan 8.380 nan 0.000 0.424 74 S N 0.436 116.135 115.700 -0.001 0.000 2.419 74 S HA -0.062 4.409 4.470 0.002 0.000 0.235 74 S C 1.435 176.029 174.600 -0.010 0.000 1.019 74 S CA 0.930 59.127 58.200 -0.005 0.000 0.982 74 S CB -0.032 63.172 63.200 0.007 0.000 0.789 74 S HN 0.286 nan 8.310 nan 0.000 0.490 75 K N 0.363 120.763 120.400 -0.001 0.000 2.353 75 K HA 0.214 4.535 4.320 0.002 0.000 0.195 75 K C 0.316 176.876 176.600 -0.067 0.000 1.031 75 K CA 0.231 56.511 56.287 -0.012 0.000 1.079 75 K CB -0.012 32.512 32.500 0.040 0.000 0.857 75 K HN 0.364 nan 8.250 nan 0.000 0.535 76 N N 1.858 120.504 118.700 -0.090 0.000 2.721 76 N HA -0.134 4.607 4.740 0.002 0.000 0.249 76 N C -1.546 173.844 175.510 -0.199 0.000 1.072 76 N CA 0.997 53.948 53.050 -0.166 0.000 0.710 76 N CB -1.097 37.263 38.487 -0.212 0.000 0.993 76 N HN 0.079 nan 8.380 nan 0.000 0.547 77 T N -0.367 114.081 114.554 -0.177 0.000 2.863 77 T HA 0.827 5.178 4.350 0.002 0.000 0.285 77 T C -0.059 174.418 174.700 -0.371 0.000 1.009 77 T CA 0.001 61.925 62.100 -0.293 0.000 0.989 77 T CB 1.863 70.520 68.868 -0.352 0.000 1.004 77 T HN 0.397 nan 8.240 nan 0.000 0.455 78 A N 2.130 124.731 122.820 -0.365 0.000 2.311 78 A HA 0.902 5.223 4.320 0.002 0.000 0.334 78 A C -1.675 175.764 177.584 -0.241 0.000 1.139 78 A CA -0.637 51.293 52.037 -0.179 0.000 0.830 78 A CB 0.805 19.788 19.000 -0.029 0.000 1.234 78 A HN 0.790 nan 8.150 nan 0.000 0.483 79 Y N -0.800 119.697 120.300 0.329 0.000 2.553 79 Y HA 0.633 5.184 4.550 0.002 0.000 0.347 79 Y C -0.613 175.314 175.900 0.045 0.000 1.019 79 Y CA -0.835 57.402 58.100 0.229 0.000 1.032 79 Y CB 2.291 40.788 38.460 0.063 0.000 1.284 79 Y HN 0.623 nan 8.280 nan 0.000 0.466 80 L N 2.813 123.872 121.223 -0.272 0.000 2.406 80 L HA 0.539 4.880 4.340 0.002 0.000 0.272 80 L C -1.344 175.246 176.870 -0.467 0.000 0.980 80 L CA -0.445 53.946 54.840 -0.749 0.000 0.831 80 L CB 1.759 42.661 42.059 -1.929 0.000 1.253 80 L HN 0.638 nan 8.230 nan 0.000 0.406 81 Q N 5.026 124.637 119.800 -0.315 0.000 2.342 81 Q HA 0.779 5.120 4.340 0.002 0.000 0.267 81 Q C -1.933 173.915 176.000 -0.253 0.000 1.038 81 Q CA -0.701 54.955 55.803 -0.244 0.000 0.832 81 Q CB 2.256 30.897 28.738 -0.162 0.000 1.323 81 Q HN 0.851 nan 8.270 nan 0.000 0.448 82 L N 2.802 124.028 121.223 0.005 0.000 2.703 82 L HA 0.476 4.817 4.340 0.002 0.000 0.257 82 L C -0.910 175.978 176.870 0.030 0.000 0.923 82 L CA -0.714 54.141 54.840 0.025 0.000 0.936 82 L CB 2.172 44.241 42.059 0.016 0.000 1.482 82 L HN 0.676 nan 8.230 nan 0.000 0.432 83 R N 1.290 121.818 120.500 0.047 0.000 2.939 83 R HA 0.846 5.187 4.340 0.002 0.000 0.254 83 R C 0.686 177.019 176.300 0.054 0.000 1.123 83 R CA -0.302 55.821 56.100 0.038 0.000 1.020 83 R CB 1.472 31.788 30.300 0.026 0.000 1.206 83 R HN 0.542 nan 8.270 nan 0.000 0.491 84 A N 0.993 123.838 122.820 0.041 0.000 1.927 84 A HA -0.306 4.015 4.320 0.002 0.000 0.220 84 A C 1.826 179.450 177.584 0.066 0.000 1.185 84 A CA 2.220 54.286 52.037 0.048 0.000 0.639 84 A CB -1.010 18.005 19.000 0.024 0.000 0.820 84 A HN 0.917 nan 8.150 nan 0.000 0.451 85 E N -0.548 119.687 120.200 0.059 0.000 2.472 85 E HA -0.110 4.241 4.350 0.002 0.000 0.200 85 E C 0.410 177.075 176.600 0.109 0.000 1.046 85 E CA 1.049 57.489 56.400 0.067 0.000 0.871 85 E CB -0.154 29.570 29.700 0.040 0.000 0.806 85 E HN 0.539 nan 8.360 nan 0.000 0.533 86 D N 0.818 121.303 120.400 0.141 0.000 2.350 86 D HA -0.010 4.631 4.640 0.002 0.000 0.213 86 D C -0.069 176.387 176.300 0.262 0.000 1.031 86 D CA 0.352 54.492 54.000 0.233 0.000 0.861 86 D CB 0.184 41.120 40.800 0.226 0.000 0.926 86 D HN 0.053 nan 8.370 nan 0.000 0.520 87 T N 1.685 116.347 114.554 0.180 0.000 2.793 87 T HA 0.396 4.747 4.350 0.002 0.000 0.289 87 T C 0.156 174.950 174.700 0.158 0.000 0.956 87 T CA 0.154 62.363 62.100 0.181 0.000 1.177 87 T CB 0.433 69.391 68.868 0.149 0.000 0.897 87 T HN 0.152 nan 8.240 nan 0.000 0.533 88 A N 3.379 126.312 122.820 0.187 0.000 2.544 88 A HA 0.577 4.898 4.320 0.002 0.000 0.291 88 A C -1.042 176.561 177.584 0.033 0.000 1.055 88 A CA -0.788 51.268 52.037 0.031 0.000 0.651 88 A CB 0.860 19.748 19.000 -0.187 0.000 1.296 88 A HN 0.521 nan 8.150 nan 0.000 0.431 89 V N 1.547 121.410 119.914 -0.085 0.000 2.432 89 V HA 0.359 4.480 4.120 0.002 0.000 0.271 89 V C -1.017 174.907 176.094 -0.284 0.000 1.046 89 V CA 0.187 62.402 62.300 -0.142 0.000 0.945 89 V CB 0.163 31.852 31.823 -0.224 0.000 0.992 89 V HN 0.631 nan 8.190 nan 0.000 0.471 90 Y N 4.781 124.991 120.300 -0.150 0.000 2.328 90 Y HA 0.572 5.123 4.550 0.002 0.000 0.337 90 Y C -0.159 175.748 175.900 0.011 0.000 1.008 90 Y CA -0.502 57.611 58.100 0.021 0.000 1.129 90 Y CB 1.088 39.609 38.460 0.103 0.000 1.185 90 Y HN 0.523 nan 8.280 nan 0.000 0.476 91 Y N 1.173 121.721 120.300 0.413 0.000 2.487 91 Y HA 0.520 5.071 4.550 0.002 0.000 0.337 91 Y C -0.152 175.818 175.900 0.115 0.000 1.076 91 Y CA -1.163 57.123 58.100 0.310 0.000 1.115 91 Y CB 1.563 40.254 38.460 0.385 0.000 1.235 91 Y HN 0.597 nan 8.280 nan 0.000 0.468 92 c N 2.701 121.262 118.600 -0.065 0.000 2.322 92 c HA 0.947 5.518 4.570 0.002 0.000 0.324 92 c C -0.443 173.359 174.090 -0.481 0.000 1.284 92 c CA -0.304 55.566 56.329 -0.767 0.000 1.606 92 c CB -1.196 40.788 42.510 -0.876 0.000 2.251 92 c HN 0.861 nan 8.230 nan 0.000 0.502 93 A N 6.090 128.513 122.820 -0.662 0.000 2.414 93 A HA 0.811 5.132 4.320 0.002 0.000 0.306 93 A C -0.761 176.539 177.584 -0.474 0.000 1.054 93 A CA -0.639 50.906 52.037 -0.819 0.000 0.724 93 A CB 1.036 19.018 19.000 -1.697 0.000 1.267 93 A HN 0.961 nan 8.150 nan 0.000 0.418 94 R N 1.056 121.339 120.500 -0.362 0.000 2.404 94 R HA 0.401 4.742 4.340 0.002 0.000 0.291 94 R C -1.351 174.908 176.300 -0.068 0.000 1.025 94 R CA -0.397 55.593 56.100 -0.182 0.000 0.991 94 R CB 0.895 30.968 30.300 -0.379 0.000 1.053 94 R HN 0.800 nan 8.270 nan 0.000 0.479 95 D N 1.797 122.264 120.400 0.111 0.000 2.278 95 D HA 0.272 4.913 4.640 0.002 0.000 0.245 95 D C -1.466 174.842 176.300 0.013 0.000 1.052 95 D CA -0.109 53.930 54.000 0.065 0.000 0.834 95 D CB 1.974 42.953 40.800 0.299 0.000 1.194 95 D HN 0.377 nan 8.370 nan 0.000 0.481 96 T N 2.405 116.766 114.554 -0.321 0.000 2.937 96 T HA 0.580 4.931 4.350 0.002 0.000 0.297 96 T C -0.003 174.332 174.700 -0.608 0.000 0.991 96 T CA 0.098 61.994 62.100 -0.340 0.000 0.990 96 T CB 1.241 69.908 68.868 -0.335 0.000 0.991 96 T HN 0.677 nan 8.240 nan 0.000 0.440 97 A N 2.804 125.448 122.820 -0.294 0.000 2.783 97 A HA 0.044 4.365 4.320 0.002 0.000 0.292 97 A C 1.457 178.931 177.584 -0.184 0.000 1.495 97 A CA 1.338 53.263 52.037 -0.186 0.000 0.787 97 A CB -2.243 16.741 19.000 -0.028 0.000 1.017 97 A HN 2.592 nan 8.150 nan 0.000 0.516 98 A N -4.040 118.615 122.820 -0.275 0.000 3.021 98 A HA -0.053 4.268 4.320 0.002 0.000 0.257 98 A C 0.345 177.715 177.584 -0.357 0.000 1.277 98 A CA 2.154 54.023 52.037 -0.279 0.000 1.012 98 A CB -2.643 16.228 19.000 -0.216 0.000 1.147 98 A HN 2.548 nan 8.150 nan 0.000 0.861 99 Y N -3.034 117.044 120.300 -0.370 0.000 2.549 99 Y HA 0.815 5.366 4.550 0.001 0.000 0.339 99 Y C -0.431 175.204 175.900 -0.441 0.000 1.053 99 Y CA -2.712 55.095 58.100 -0.488 0.000 1.105 99 Y CB 0.615 38.914 38.460 -0.269 0.000 1.258 99 Y HN 0.157 nan 8.280 nan 0.000 0.478 100 F N 2.915 122.862 119.950 -0.005 0.000 2.413 100 F HA 0.223 4.750 4.527 0.001 0.000 0.359 100 F C 0.654 176.405 175.800 -0.081 0.000 1.122 100 F CA -1.459 56.379 58.000 -0.271 0.000 1.160 100 F CB 0.518 39.151 39.000 -0.612 0.000 1.146 100 F HN 0.686 nan 8.300 nan 0.000 0.514 101 D N 1.070 121.449 120.400 -0.036 0.000 2.271 101 D HA -0.052 4.589 4.640 0.002 0.000 0.206 101 D C -0.220 175.813 176.300 -0.444 0.000 0.967 101 D CA 0.900 54.837 54.000 -0.104 0.000 0.867 101 D CB -0.232 40.517 40.800 -0.085 0.000 0.960 101 D HN 0.359 nan 8.370 nan 0.000 0.509 102 Y N -1.842 118.366 120.300 -0.154 0.000 2.553 102 Y HA 0.501 5.051 4.550 0.001 0.000 0.347 102 Y C -1.090 174.680 175.900 -0.217 0.000 1.019 102 Y CA -1.257 56.795 58.100 -0.080 0.000 1.032 102 Y CB 1.724 40.088 38.460 -0.160 0.000 1.284 102 Y HN -0.235 nan 8.280 nan 0.000 0.466 103 W N 0.087 121.433 121.300 0.077 0.000 3.033 103 W HA 0.679 5.339 4.660 0.001 0.000 0.336 103 W C 0.143 176.695 176.519 0.054 0.000 1.173 103 W CA -1.257 56.087 57.345 -0.000 0.000 1.185 103 W CB 1.376 30.788 29.460 -0.079 0.000 1.425 103 W HN 0.704 nan 8.180 nan 0.000 0.536 104 G N 1.027 110.012 108.800 0.308 0.000 2.621 104 G HA2 0.257 4.218 3.960 0.002 0.000 0.271 104 G HA3 0.257 4.218 3.960 0.002 0.000 0.271 104 G C 0.747 175.837 174.900 0.317 0.000 1.236 104 G CA -0.294 44.947 45.100 0.234 0.000 0.958 104 G HN 0.524 nan 8.290 nan 0.000 0.512 105 Q N -0.376 119.558 119.800 0.223 0.000 2.230 105 Q HA 0.188 4.529 4.340 0.002 0.000 0.202 105 Q C 0.871 177.016 176.000 0.241 0.000 0.963 105 Q CA 1.254 57.183 55.803 0.210 0.000 0.866 105 Q CB -0.400 28.413 28.738 0.125 0.000 0.931 105 Q HN 1.889 nan 8.270 nan 0.000 0.452 106 G N 0.216 109.116 108.800 0.167 0.000 2.911 106 G HA2 -0.099 3.862 3.960 0.002 0.000 0.686 106 G HA3 -0.099 3.862 3.960 0.002 0.000 0.686 106 G C -1.155 173.714 174.900 -0.052 0.000 1.136 106 G CA -0.161 44.866 45.100 -0.122 0.000 0.764 106 G HN 0.311 nan 8.290 nan 0.000 0.626 107 T N 1.497 116.038 114.554 -0.022 0.000 2.812 107 T HA 0.573 4.924 4.350 0.002 0.000 0.282 107 T C -0.081 174.657 174.700 0.063 0.000 0.990 107 T CA -0.532 61.594 62.100 0.043 0.000 0.960 107 T CB 1.072 69.995 68.868 0.093 0.000 0.948 107 T HN 1.458 nan 8.240 nan 0.000 0.438 108 L N 6.843 128.092 121.223 0.044 0.000 2.319 108 L HA 0.624 4.965 4.340 0.002 0.000 0.280 108 L C -0.861 176.065 176.870 0.093 0.000 1.099 108 L CA 0.078 54.961 54.840 0.070 0.000 0.828 108 L CB 0.763 42.843 42.059 0.034 0.000 1.150 108 L HN 0.442 nan 8.230 nan 0.000 0.442 109 V N 4.841 124.851 119.914 0.159 0.000 2.357 109 V HA 0.423 4.544 4.120 0.002 0.000 0.284 109 V C 0.025 176.205 176.094 0.144 0.000 1.018 109 V CA -0.441 61.928 62.300 0.114 0.000 0.841 109 V CB 1.558 33.413 31.823 0.053 0.000 0.991 109 V HN 0.865 nan 8.190 nan 0.000 0.437 110 T N 4.913 119.539 114.554 0.119 0.000 2.758 110 T HA 0.475 4.826 4.350 0.002 0.000 0.285 110 T C -0.233 174.561 174.700 0.155 0.000 0.981 110 T CA -0.313 61.881 62.100 0.157 0.000 0.965 110 T CB 1.388 70.359 68.868 0.171 0.000 0.927 110 T HN 0.306 nan 8.240 nan 0.000 0.448 111 V N 3.649 123.652 119.914 0.148 0.000 2.328 111 V HA 0.740 4.861 4.120 0.002 0.000 0.278 111 V C 0.106 176.264 176.094 0.107 0.000 1.021 111 V CA -0.328 62.038 62.300 0.111 0.000 0.838 111 V CB 0.987 32.861 31.823 0.085 0.000 0.999 111 V HN 0.940 nan 8.190 nan 0.000 0.447 112 S N 2.944 118.700 115.700 0.092 0.000 2.552 112 S HA 0.361 4.832 4.470 0.002 0.000 0.272 112 S C 0.499 175.075 174.600 -0.040 0.000 1.150 112 S CA 0.123 58.337 58.200 0.023 0.000 0.849 112 S CB 2.083 65.320 63.200 0.061 0.000 1.113 112 S HN 0.860 nan 8.310 nan 0.000 0.458 113 S N 1.909 117.545 115.700 -0.107 0.000 2.556 113 S HA 0.513 4.984 4.470 0.002 0.000 0.216 113 S C 0.838 175.322 174.600 -0.193 0.000 0.970 113 S CA 0.192 58.328 58.200 -0.107 0.000 0.912 113 S CB -0.088 63.066 63.200 -0.077 0.000 0.790 113 S HN 1.203 nan 8.310 nan 0.000 0.504 114 A N 1.698 124.285 122.820 -0.389 0.000 2.483 114 A HA 0.581 4.902 4.320 0.002 0.000 0.238 114 A C 0.455 177.757 177.584 -0.469 0.000 1.070 114 A CA -0.219 51.452 52.037 -0.610 0.000 0.770 114 A CB 0.161 18.393 19.000 -1.281 0.000 1.008 114 A HN 0.386 nan 8.150 nan 0.000 0.497 115 S N 0.061 115.619 115.700 -0.236 0.000 2.651 115 S HA 0.478 4.949 4.470 0.002 0.000 0.291 115 S C 0.283 174.997 174.600 0.190 0.000 1.141 115 S CA -0.483 57.719 58.200 0.004 0.000 1.027 115 S CB 1.266 64.473 63.200 0.013 0.000 1.043 115 S HN 0.768 nan 8.310 nan 0.000 0.530 116 T N 3.043 117.768 114.554 0.284 0.000 2.902 116 T HA 0.195 4.546 4.350 0.002 0.000 0.301 116 T C -0.025 174.836 174.700 0.268 0.000 1.012 116 T CA 0.451 62.765 62.100 0.357 0.000 1.151 116 T CB -0.104 68.914 68.868 0.249 0.000 0.946 116 T HN 0.443 nan 8.240 nan 0.000 0.542 117 K N 1.798 122.388 120.400 0.316 0.000 2.565 117 K HA 0.489 4.810 4.320 0.002 0.000 0.251 117 K C 0.061 176.733 176.600 0.120 0.000 0.956 117 K CA -0.656 55.749 56.287 0.196 0.000 0.809 117 K CB 1.422 34.011 32.500 0.148 0.000 1.267 117 K HN 0.745 nan 8.250 nan 0.000 0.438 118 G N 3.840 112.700 108.800 0.099 0.000 2.527 118 G HA2 0.292 4.253 3.960 0.002 0.000 0.248 118 G HA3 0.292 4.253 3.960 0.002 0.000 0.248 118 G C -2.367 172.501 174.900 -0.054 0.000 1.231 118 G CA -0.855 44.250 45.100 0.009 0.000 0.838 118 G HN 0.423 nan 8.290 nan 0.000 0.570 119 P HA 0.246 nan 4.420 nan 0.000 0.276 119 P C -0.480 176.746 177.300 -0.124 0.000 1.244 119 P CA -0.403 62.662 63.100 -0.059 0.000 0.801 119 P CB 1.493 33.119 31.700 -0.123 0.000 1.006 120 S N 0.352 115.942 115.700 -0.182 0.000 2.480 120 S HA 0.375 4.846 4.470 0.002 0.000 0.286 120 S C -0.068 174.152 174.600 -0.633 0.000 1.180 120 S CA -0.596 57.349 58.200 -0.425 0.000 1.075 120 S CB 0.751 63.663 63.200 -0.481 0.000 0.996 120 S HN 0.215 nan 8.310 nan 0.000 0.487 121 V N 4.643 124.183 119.914 -0.623 0.000 2.357 121 V HA 0.494 4.615 4.120 0.002 0.000 0.284 121 V C -1.075 174.745 176.094 -0.456 0.000 1.018 121 V CA -0.568 61.463 62.300 -0.448 0.000 0.841 121 V CB 0.206 31.885 31.823 -0.239 0.000 0.991 121 V HN 0.709 nan 8.190 nan 0.000 0.437 122 F N 5.564 125.533 119.950 0.032 0.000 2.492 122 F HA 0.688 5.216 4.527 0.002 0.000 0.327 122 F C -2.259 173.576 175.800 0.058 0.000 1.079 122 F CA -3.150 54.874 58.000 0.041 0.000 0.967 122 F CB 1.338 40.364 39.000 0.043 0.000 1.169 122 F HN 0.276 nan 8.300 nan 0.000 0.472 123 P HA 0.314 nan 4.420 nan 0.000 0.278 123 P C -0.752 176.658 177.300 0.184 0.000 1.238 123 P CA -0.243 62.976 63.100 0.198 0.000 0.794 123 P CB 0.790 32.588 31.700 0.164 0.000 0.955 124 L N 1.635 122.968 121.223 0.183 0.000 2.445 124 L HA 0.482 4.823 4.340 0.002 0.000 0.252 124 L C 0.434 177.378 176.870 0.123 0.000 1.105 124 L CA -0.787 54.139 54.840 0.144 0.000 0.943 124 L CB 0.543 42.698 42.059 0.160 0.000 1.277 124 L HN 0.372 nan 8.230 nan 0.000 0.465 125 A N 2.928 125.810 122.820 0.103 0.000 2.425 125 A HA 0.555 4.876 4.320 0.002 0.000 0.249 125 A C -2.164 175.455 177.584 0.058 0.000 1.084 125 A CA -0.885 51.204 52.037 0.088 0.000 0.781 125 A CB -0.270 18.779 19.000 0.081 0.000 1.019 125 A HN 0.345 nan 8.150 nan 0.000 0.490 126 P HA 0.061 nan 4.420 nan 0.000 0.267 126 P C 0.928 178.245 177.300 0.028 0.000 1.200 126 P CA 0.101 63.216 63.100 0.026 0.000 0.772 126 P CB 0.721 32.438 31.700 0.028 0.000 0.855 127 S N 1.223 116.934 115.700 0.018 0.000 2.423 127 S HA -0.051 4.420 4.470 0.002 0.000 0.231 127 S C 0.486 175.098 174.600 0.019 0.000 1.014 127 S CA 1.127 59.338 58.200 0.017 0.000 0.965 127 S CB -0.536 62.671 63.200 0.012 0.000 0.785 127 S HN 0.626 nan 8.310 nan 0.000 0.495 134 G N -0.730 108.070 108.800 -0.001 0.000 3.233 134 G HA2 0.423 4.384 3.960 0.002 0.000 0.227 134 G HA3 0.423 4.384 3.960 0.002 0.000 0.227 134 G C 0.270 175.167 174.900 -0.004 0.000 1.175 134 G CA 0.724 45.824 45.100 -0.000 0.000 0.781 134 G HN 0.748 nan 8.290 nan 0.000 0.542 135 T N 0.473 115.022 114.554 -0.009 0.000 2.824 135 T HA 0.693 5.044 4.350 0.002 0.000 0.282 135 T C -0.325 174.361 174.700 -0.025 0.000 0.993 135 T CA -0.278 61.810 62.100 -0.020 0.000 0.967 135 T CB 2.097 70.951 68.868 -0.023 0.000 0.960 135 T HN 0.273 nan 8.240 nan 0.000 0.441 136 A N 2.021 124.816 122.820 -0.041 0.000 2.384 136 A HA 0.973 5.294 4.320 0.002 0.000 0.312 136 A C -0.557 176.975 177.584 -0.088 0.000 1.113 136 A CA -0.961 51.048 52.037 -0.047 0.000 0.779 136 A CB 1.292 20.272 19.000 -0.034 0.000 1.307 136 A HN 1.083 nan 8.150 nan 0.000 0.436 137 A N 0.604 123.380 122.820 -0.073 0.000 2.350 137 A HA 0.808 5.129 4.320 0.002 0.000 0.324 137 A C -0.661 176.866 177.584 -0.095 0.000 1.118 137 A CA -0.416 51.563 52.037 -0.096 0.000 0.783 137 A CB 0.624 19.603 19.000 -0.035 0.000 1.236 137 A HN 2.007 nan 8.150 nan 0.000 0.457 138 L N -0.527 120.599 121.223 -0.162 0.000 2.403 138 L HA 1.096 5.437 4.340 0.002 0.000 0.253 138 L C 0.017 176.850 176.870 -0.063 0.000 1.045 138 L CA -0.008 54.774 54.840 -0.096 0.000 0.845 138 L CB 1.499 43.475 42.059 -0.139 0.000 1.447 138 L HN 1.404 nan 8.230 nan 0.000 0.411 139 G N -1.357 107.547 108.800 0.174 0.000 2.427 139 G HA2 0.542 4.503 3.960 0.002 0.000 0.306 139 G HA3 0.542 4.503 3.960 0.002 0.000 0.306 139 G C -2.035 173.161 174.900 0.494 0.000 1.280 139 G CA -0.230 45.138 45.100 0.447 0.000 0.837 139 G HN 0.827 nan 8.290 nan 0.000 0.482 140 c N -0.518 118.337 118.600 0.426 0.000 2.609 140 c HA 0.697 5.268 4.570 0.002 0.000 0.313 140 c C -0.558 173.650 174.090 0.196 0.000 1.175 140 c CA -0.534 55.925 56.329 0.216 0.000 1.434 140 c CB 0.745 43.263 42.510 0.013 0.000 2.005 140 c HN 0.818 nan 8.230 nan 0.000 0.471 141 L N 4.468 125.802 121.223 0.184 0.000 2.277 141 L HA 0.637 4.978 4.340 0.002 0.000 0.284 141 L C -0.568 176.380 176.870 0.129 0.000 1.028 141 L CA 0.201 55.160 54.840 0.198 0.000 0.835 141 L CB 0.907 43.125 42.059 0.265 0.000 1.215 141 L HN 0.524 nan 8.230 nan 0.000 0.425 142 V N 5.697 125.680 119.914 0.116 0.000 2.304 142 V HA 0.356 4.477 4.120 0.002 0.000 0.262 142 V C 0.250 176.466 176.094 0.204 0.000 1.061 142 V CA -0.479 61.859 62.300 0.064 0.000 0.872 142 V CB 0.377 32.206 31.823 0.010 0.000 1.077 142 V HN 0.748 nan 8.190 nan 0.000 0.480 143 K N 3.020 123.502 120.400 0.137 0.000 2.203 143 K HA 0.437 4.758 4.320 0.002 0.000 0.251 143 K C -0.503 176.198 176.600 0.169 0.000 0.944 143 K CA -0.552 55.849 56.287 0.190 0.000 0.829 143 K CB 1.037 33.684 32.500 0.244 0.000 1.125 143 K HN 0.565 nan 8.250 nan 0.000 0.430 144 D N 2.023 122.494 120.400 0.118 0.000 2.828 144 D HA -0.217 4.424 4.640 0.002 0.000 0.241 144 D C -1.326 175.034 176.300 0.101 0.000 1.142 144 D CA 1.280 55.319 54.000 0.065 0.000 0.755 144 D CB -1.345 39.500 40.800 0.075 0.000 1.014 144 D HN 0.501 nan 8.370 nan 0.000 0.420 145 Y N -1.493 118.834 120.300 0.045 0.000 2.562 145 Y HA 0.813 5.364 4.550 0.002 0.000 0.343 145 Y C -0.946 175.075 175.900 0.201 0.000 1.025 145 Y CA -1.775 56.296 58.100 -0.048 0.000 1.082 145 Y CB 1.653 39.906 38.460 -0.345 0.000 1.264 145 Y HN -0.026 nan 8.280 nan 0.000 0.478 146 F N 3.588 123.637 119.950 0.164 0.000 2.639 146 F HA 0.622 5.150 4.527 0.002 0.000 0.320 146 F C -3.094 172.931 175.800 0.374 0.000 1.128 146 F CA -1.828 56.337 58.000 0.274 0.000 1.037 146 F CB 2.340 41.448 39.000 0.180 0.000 1.288 146 F HN 0.467 nan 8.300 nan 0.000 0.463 147 P HA 0.303 nan 4.420 nan 0.000 0.325 147 P C -1.127 176.079 177.300 -0.157 0.000 1.298 147 P CA -0.324 62.223 63.100 -0.921 0.000 0.771 147 P CB 1.452 32.446 31.700 -1.178 0.000 1.389 148 E N 0.108 120.080 120.200 -0.380 0.000 2.392 148 E HA 0.248 4.599 4.350 0.002 0.000 0.259 148 E C -1.708 174.821 176.600 -0.119 0.000 1.108 148 E CA -1.052 55.227 56.400 -0.202 0.000 0.916 148 E CB -0.208 29.244 29.700 -0.415 0.000 0.989 148 E HN 0.453 nan 8.360 nan 0.000 0.432 149 P HA 0.399 nan 4.420 nan 0.000 0.319 149 P C -1.317 175.968 177.300 -0.026 0.000 1.291 149 P CA -0.624 62.460 63.100 -0.026 0.000 0.817 149 P CB 1.384 33.052 31.700 -0.053 0.000 1.349 150 V N -0.243 119.597 119.914 -0.124 0.000 2.760 150 V HA 0.526 4.647 4.120 0.002 0.000 0.309 150 V C -0.614 175.392 176.094 -0.148 0.000 1.077 150 V CA -0.356 61.801 62.300 -0.240 0.000 0.910 150 V CB 1.912 33.322 31.823 -0.688 0.000 1.008 150 V HN 0.905 nan 8.190 nan 0.000 0.424 151 T N 3.510 117.990 114.554 -0.124 0.000 2.902 151 T HA 0.835 5.186 4.350 0.002 0.000 0.283 151 T C -0.772 173.865 174.700 -0.106 0.000 1.009 151 T CA -0.680 61.367 62.100 -0.088 0.000 1.051 151 T CB 1.653 70.478 68.868 -0.071 0.000 0.999 151 T HN 0.598 nan 8.240 nan 0.000 0.474 152 V N 2.132 121.997 119.914 -0.081 0.000 2.638 152 V HA 0.714 4.835 4.120 0.002 0.000 0.306 152 V C -0.347 175.693 176.094 -0.089 0.000 1.052 152 V CA -0.721 61.505 62.300 -0.122 0.000 0.885 152 V CB 2.060 33.828 31.823 -0.092 0.000 0.999 152 V HN 1.178 nan 8.190 nan 0.000 0.424 153 S N 2.105 117.703 115.700 -0.170 0.000 2.627 153 S HA 0.748 5.219 4.470 0.002 0.000 0.283 153 S C -1.809 172.681 174.600 -0.184 0.000 1.127 153 S CA -0.731 57.431 58.200 -0.063 0.000 0.863 153 S CB 1.948 65.127 63.200 -0.035 0.000 1.121 153 S HN 0.621 nan 8.310 nan 0.000 0.479 154 W N 1.234 122.541 121.300 0.012 0.000 2.702 154 W HA 0.488 5.149 4.660 0.001 0.000 0.331 154 W C -0.021 176.525 176.519 0.045 0.000 1.049 154 W CA -0.404 56.963 57.345 0.037 0.000 1.230 154 W CB 0.391 29.877 29.460 0.043 0.000 1.408 154 W HN 0.871 nan 8.180 nan 0.000 0.492 155 N N 2.696 121.552 118.700 0.260 0.000 2.714 155 N HA -0.277 4.464 4.740 0.002 0.000 0.253 155 N C 0.478 176.041 175.510 0.089 0.000 1.024 155 N CA 0.774 53.920 53.050 0.160 0.000 0.726 155 N CB -0.910 37.684 38.487 0.178 0.000 0.908 155 N HN 0.559 nan 8.380 nan 0.000 0.542 156 S N -2.739 112.989 115.700 0.047 0.000 2.868 156 S HA -0.287 4.184 4.470 0.002 0.000 0.270 156 S C 1.467 176.085 174.600 0.029 0.000 1.300 156 S CA 2.274 60.486 58.200 0.020 0.000 1.362 156 S CB -1.141 62.068 63.200 0.015 0.000 1.685 156 S HN 1.385 nan 8.310 nan 0.000 0.682 157 G N -0.704 108.133 108.800 0.062 0.000 2.318 157 G HA2 0.143 4.104 3.960 0.002 0.000 0.172 157 G HA3 0.143 4.104 3.960 0.002 0.000 0.172 157 G C 0.475 175.415 174.900 0.067 0.000 1.002 157 G CA 0.591 45.727 45.100 0.061 0.000 0.697 157 G HN 1.512 nan 8.290 nan 0.000 0.483 158 A N -0.319 122.544 122.820 0.072 0.000 2.258 158 A HA 0.648 4.969 4.320 0.002 0.000 0.206 158 A C 0.542 178.173 177.584 0.079 0.000 1.222 158 A CA 1.157 53.231 52.037 0.062 0.000 0.822 158 A CB -0.074 18.956 19.000 0.050 0.000 0.804 158 A HN 1.237 nan 8.150 nan 0.000 0.483 159 L N -0.494 120.794 121.223 0.109 0.000 2.491 159 L HA 0.455 4.796 4.340 0.002 0.000 0.267 159 L C 0.618 177.532 176.870 0.075 0.000 0.971 159 L CA 0.648 55.548 54.840 0.101 0.000 0.857 159 L CB 1.653 43.813 42.059 0.169 0.000 1.226 159 L HN 0.228 nan 8.230 nan 0.000 0.408 160 T N -1.630 112.932 114.554 0.013 0.000 3.010 160 T HA 0.235 4.586 4.350 0.002 0.000 0.252 160 T C 0.700 175.351 174.700 -0.082 0.000 0.963 160 T CA 0.183 62.274 62.100 -0.015 0.000 0.952 160 T CB 0.005 68.869 68.868 -0.006 0.000 1.182 160 T HN 0.405 nan 8.240 nan 0.000 0.495 161 S N 1.280 116.932 115.700 -0.081 0.000 2.549 161 S HA 0.467 4.938 4.470 0.002 0.000 0.283 161 S C 1.556 176.049 174.600 -0.178 0.000 1.320 161 S CA 0.515 58.647 58.200 -0.113 0.000 1.058 161 S CB 0.274 63.429 63.200 -0.075 0.000 0.882 161 S HN 1.105 nan 8.310 nan 0.000 0.498 162 G N 1.796 110.457 108.800 -0.231 0.000 2.184 162 G HA2 -0.244 3.717 3.960 0.002 0.000 0.264 162 G HA3 -0.244 3.717 3.960 0.002 0.000 0.264 162 G C 0.148 174.787 174.900 -0.436 0.000 0.975 162 G CA 0.115 45.037 45.100 -0.298 0.000 0.642 162 G HN 0.687 nan 8.290 nan 0.000 0.536 163 V N 0.772 120.432 119.914 -0.424 0.000 2.530 163 V HA 0.516 4.637 4.120 0.002 0.000 0.282 163 V C 0.258 176.068 176.094 -0.474 0.000 1.048 163 V CA -0.163 61.910 62.300 -0.378 0.000 0.997 163 V CB 1.168 32.880 31.823 -0.186 0.000 0.987 163 V HN 0.420 nan 8.190 nan 0.000 0.477 164 H N 1.771 120.738 119.070 -0.171 0.000 2.970 164 H HA 0.372 4.929 4.556 0.001 0.000 0.315 164 H C -0.388 174.746 175.328 -0.323 0.000 0.992 164 H CA -0.437 55.421 56.048 -0.317 0.000 1.363 164 H CB 1.326 30.789 29.762 -0.497 0.000 1.532 164 H HN 0.582 nan 8.280 nan 0.000 0.514 165 T N 4.860 119.365 114.554 -0.082 0.000 2.832 165 T HA 0.184 4.535 4.350 0.002 0.000 0.313 165 T C 0.029 174.714 174.700 -0.025 0.000 1.035 165 T CA -0.571 61.542 62.100 0.022 0.000 0.950 165 T CB -0.325 68.594 68.868 0.085 0.000 0.984 165 T HN 0.235 nan 8.240 nan 0.000 0.486 166 F N 3.761 123.789 119.950 0.130 0.000 2.545 166 F HA 0.281 4.809 4.527 0.002 0.000 0.348 166 F C -1.509 174.350 175.800 0.098 0.000 1.163 166 F CA -1.933 56.126 58.000 0.099 0.000 1.331 166 F CB -0.239 38.814 39.000 0.088 0.000 1.138 166 F HN 0.330 nan 8.300 nan 0.000 0.602 167 P HA 0.205 nan 4.420 nan 0.000 0.271 167 P C -0.945 176.485 177.300 0.216 0.000 1.218 167 P CA -0.299 62.918 63.100 0.196 0.000 0.780 167 P CB 0.582 32.378 31.700 0.160 0.000 0.901 168 A N 2.298 125.240 122.820 0.203 0.000 2.366 168 A HA 0.507 4.828 4.320 0.002 0.000 0.249 168 A C 0.063 177.788 177.584 0.236 0.000 1.084 168 A CA -0.192 51.990 52.037 0.241 0.000 0.794 168 A CB 0.046 19.207 19.000 0.269 0.000 1.034 168 A HN 0.479 nan 8.150 nan 0.000 0.491 169 V N 0.051 120.095 119.914 0.216 0.000 2.823 169 V HA 0.737 4.858 4.120 0.002 0.000 0.312 169 V C -0.632 175.496 176.094 0.056 0.000 1.072 169 V CA -1.035 61.350 62.300 0.140 0.000 0.937 169 V CB 1.517 33.378 31.823 0.063 0.000 1.013 169 V HN 0.956 nan 8.190 nan 0.000 0.430 170 L N 3.668 124.845 121.223 -0.078 0.000 2.260 170 L HA 0.525 4.866 4.340 0.002 0.000 0.289 170 L C 0.284 177.024 176.870 -0.216 0.000 1.057 170 L CA 0.491 55.107 54.840 -0.372 0.000 0.811 170 L CB 0.722 42.568 42.059 -0.354 0.000 1.184 170 L HN 0.923 nan 8.230 nan 0.000 0.429 171 Q N 1.699 121.364 119.800 -0.225 0.000 2.317 171 Q HA 0.207 4.548 4.340 0.002 0.000 0.229 171 Q C 1.282 177.203 176.000 -0.130 0.000 0.984 171 Q CA 0.360 56.083 55.803 -0.134 0.000 0.911 171 Q CB 1.168 29.843 28.738 -0.105 0.000 1.217 171 Q HN 0.836 nan 8.270 nan 0.000 0.501 172 S N -0.670 114.977 115.700 -0.088 0.000 2.493 172 S HA -0.177 4.294 4.470 0.002 0.000 0.243 172 S C 1.597 176.145 174.600 -0.087 0.000 0.991 172 S CA 1.277 59.431 58.200 -0.078 0.000 0.957 172 S CB -0.308 62.859 63.200 -0.054 0.000 0.756 172 S HN 0.650 nan 8.310 nan 0.000 0.521 173 S N 0.348 115.991 115.700 -0.095 0.000 2.527 173 S HA 0.406 4.877 4.470 0.002 0.000 0.222 173 S C 1.694 176.213 174.600 -0.135 0.000 0.985 173 S CA 0.490 58.632 58.200 -0.096 0.000 0.921 173 S CB -0.672 62.482 63.200 -0.076 0.000 0.772 173 S HN 1.462 nan 8.310 nan 0.000 0.529 174 G N 0.545 109.241 108.800 -0.173 0.000 2.176 174 G HA2 -0.198 3.763 3.960 0.002 0.000 0.253 174 G HA3 -0.198 3.763 3.960 0.002 0.000 0.253 174 G C -0.119 174.631 174.900 -0.250 0.000 0.979 174 G CA 0.272 45.236 45.100 -0.227 0.000 0.641 174 G HN 0.530 nan 8.290 nan 0.000 0.530 175 L N -0.454 120.644 121.223 -0.208 0.000 2.334 175 L HA 0.722 5.063 4.340 0.002 0.000 0.270 175 L C 0.305 177.005 176.870 -0.283 0.000 1.018 175 L CA -1.528 53.236 54.840 -0.127 0.000 0.811 175 L CB 1.104 43.127 42.059 -0.059 0.000 1.271 175 L HN 0.066 nan 8.230 nan 0.000 0.443 176 Y N 0.114 120.208 120.300 -0.343 0.000 2.376 176 Y HA 0.469 5.020 4.550 0.002 0.000 0.325 176 Y C 0.463 175.999 175.900 -0.606 0.000 1.199 176 Y CA -0.127 57.634 58.100 -0.564 0.000 1.206 176 Y CB 2.016 39.957 38.460 -0.865 0.000 1.229 176 Y HN 0.509 nan 8.280 nan 0.000 0.480 177 S N 3.673 119.327 115.700 -0.077 0.000 2.549 177 S HA 0.824 5.295 4.470 0.002 0.000 0.280 177 S C -1.748 172.985 174.600 0.221 0.000 1.109 177 S CA -0.630 57.630 58.200 0.100 0.000 0.905 177 S CB 1.240 64.483 63.200 0.072 0.000 1.081 177 S HN 0.770 nan 8.310 nan 0.000 0.477 178 L N 2.086 123.483 121.223 0.291 0.000 2.622 178 L HA 0.831 5.172 4.340 0.002 0.000 0.258 178 L C -1.372 175.643 176.870 0.241 0.000 0.996 178 L CA -0.248 54.758 54.840 0.276 0.000 0.858 178 L CB 1.847 44.109 42.059 0.339 0.000 1.449 178 L HN 0.737 nan 8.230 nan 0.000 0.411 179 S N 1.253 117.120 115.700 0.277 0.000 2.536 179 S HA 0.716 5.187 4.470 0.002 0.000 0.287 179 S C -1.389 173.480 174.600 0.448 0.000 1.101 179 S CA -0.361 58.024 58.200 0.307 0.000 0.950 179 S CB 1.820 65.154 63.200 0.222 0.000 1.056 179 S HN 0.725 nan 8.310 nan 0.000 0.481 180 S N 3.250 119.186 115.700 0.393 0.000 2.605 180 S HA 0.729 5.200 4.470 0.002 0.000 0.308 180 S C -0.634 174.265 174.600 0.499 0.000 1.113 180 S CA -0.503 57.954 58.200 0.428 0.000 1.049 180 S CB 0.517 63.962 63.200 0.410 0.000 1.001 180 S HN 1.021 nan 8.310 nan 0.000 0.480 181 V N 2.563 122.676 119.914 0.332 0.000 3.046 181 V HA 1.007 5.128 4.120 0.002 0.000 0.316 181 V C -0.528 175.466 176.094 -0.167 0.000 1.104 181 V CA -0.735 61.651 62.300 0.144 0.000 1.006 181 V CB 1.557 33.513 31.823 0.221 0.000 1.058 181 V HN 0.721 nan 8.190 nan 0.000 0.440 182 V N 1.682 121.364 119.914 -0.387 0.000 2.932 182 V HA 0.765 4.886 4.120 0.002 0.000 0.307 182 V C -0.264 175.593 176.094 -0.394 0.000 1.147 182 V CA 0.493 62.472 62.300 -0.535 0.000 0.951 182 V CB 2.631 33.845 31.823 -1.016 0.000 1.031 182 V HN 1.461 nan 8.190 nan 0.000 0.426 183 T N 3.758 118.139 114.554 -0.288 0.000 2.771 183 T HA 0.808 5.159 4.350 0.002 0.000 0.281 183 T C -0.421 174.145 174.700 -0.224 0.000 0.982 183 T CA -0.252 61.724 62.100 -0.206 0.000 0.978 183 T CB 1.230 70.035 68.868 -0.105 0.000 0.930 183 T HN 1.487 nan 8.240 nan 0.000 0.447 184 V N -0.326 119.458 119.914 -0.216 0.000 3.141 184 V HA 0.849 4.970 4.120 0.002 0.000 0.312 184 V C -3.184 172.873 176.094 -0.062 0.000 1.157 184 V CA -3.413 58.796 62.300 -0.152 0.000 1.041 184 V CB 1.492 33.170 31.823 -0.241 0.000 1.071 184 V HN 0.613 nan 8.190 nan 0.000 0.441 185 P HA 0.295 nan 4.420 nan 0.000 0.268 185 P C 0.632 177.946 177.300 0.024 0.000 1.205 185 P CA 0.209 63.315 63.100 0.010 0.000 0.771 185 P CB 0.947 32.662 31.700 0.025 0.000 0.858 186 S N 1.153 116.861 115.700 0.014 0.000 2.419 186 S HA -0.138 4.333 4.470 0.002 0.000 0.233 186 S C 1.824 176.445 174.600 0.035 0.000 1.016 186 S CA 1.628 59.841 58.200 0.021 0.000 0.974 186 S CB -0.702 62.505 63.200 0.012 0.000 0.786 186 S HN 0.656 nan 8.310 nan 0.000 0.492 187 S N 2.232 117.951 115.700 0.031 0.000 2.402 187 S HA -0.097 4.374 4.470 0.002 0.000 0.229 187 S C 1.868 176.492 174.600 0.040 0.000 1.021 187 S CA 1.117 59.336 58.200 0.030 0.000 0.974 187 S CB -0.695 62.517 63.200 0.021 0.000 0.800 187 S HN 0.607 nan 8.310 nan 0.000 0.484 188 S N 1.572 117.309 115.700 0.061 0.000 2.603 188 S HA 0.198 4.669 4.470 0.002 0.000 0.229 188 S C 0.665 175.319 174.600 0.090 0.000 0.972 188 S CA -0.210 58.032 58.200 0.070 0.000 0.935 188 S CB -0.935 62.328 63.200 0.105 0.000 0.769 188 S HN 0.527 nan 8.310 nan 0.000 0.536 189 L N 2.425 123.711 121.223 0.105 0.000 2.617 189 L HA 0.397 4.738 4.340 0.002 0.000 0.282 189 L C 1.506 178.415 176.870 0.065 0.000 1.174 189 L CA 0.373 55.282 54.840 0.115 0.000 1.016 189 L CB -0.652 41.464 42.059 0.094 0.000 1.337 189 L HN 0.604 nan 8.230 nan 0.000 0.460 190 G N 1.491 110.318 108.800 0.045 0.000 3.330 190 G HA2 -0.270 3.691 3.960 0.002 0.000 0.197 190 G HA3 -0.270 3.691 3.960 0.002 0.000 0.197 190 G C 0.879 175.771 174.900 -0.013 0.000 1.284 190 G CA 0.137 45.248 45.100 0.019 0.000 0.921 190 G HN 0.390 nan 8.290 nan 0.000 0.466 191 T N 0.891 115.436 114.554 -0.016 0.000 2.708 191 T HA 0.084 4.435 4.350 0.002 0.000 0.266 191 T C 1.147 175.797 174.700 -0.082 0.000 1.037 191 T CA 2.016 64.095 62.100 -0.035 0.000 1.146 191 T CB -0.098 68.758 68.868 -0.020 0.000 0.865 191 T HN 0.530 nan 8.240 nan 0.000 0.435 192 Q N 1.311 121.027 119.800 -0.139 0.000 2.241 192 Q HA 0.353 4.693 4.340 0.002 0.000 0.254 192 Q C -1.060 174.655 176.000 -0.475 0.000 0.917 192 Q CA 0.030 55.648 55.803 -0.308 0.000 0.919 192 Q CB 1.236 29.741 28.738 -0.388 0.000 1.237 192 Q HN 0.042 nan 8.270 nan 0.000 0.434 193 T N 4.779 119.083 114.554 -0.417 0.000 2.749 193 T HA 0.424 4.775 4.350 0.002 0.000 0.287 193 T C -1.238 173.258 174.700 -0.339 0.000 0.970 193 T CA -0.085 61.838 62.100 -0.296 0.000 0.980 193 T CB 0.020 68.823 68.868 -0.108 0.000 0.924 193 T HN 0.369 nan 8.240 nan 0.000 0.456 194 Y N 3.482 123.858 120.300 0.127 0.000 2.331 194 Y HA 0.605 5.155 4.550 0.002 0.000 0.338 194 Y C 0.278 176.346 175.900 0.281 0.000 0.976 194 Y CA -1.165 57.076 58.100 0.235 0.000 1.137 194 Y CB 0.787 39.388 38.460 0.236 0.000 1.172 194 Y HN 0.443 nan 8.280 nan 0.000 0.478 195 I N 4.012 124.826 120.570 0.407 0.000 2.466 195 I HA 0.346 4.517 4.170 0.002 0.000 0.289 195 I C -0.703 175.365 176.117 -0.081 0.000 1.026 195 I CA -0.946 60.443 61.300 0.149 0.000 1.078 195 I CB 1.433 39.470 38.000 0.061 0.000 1.249 195 I HN 0.698 nan 8.210 nan 0.000 0.429 196 c N 3.252 121.541 118.600 -0.517 0.000 2.330 196 c HA 0.570 5.141 4.570 0.002 0.000 0.344 196 c C -0.184 173.591 174.090 -0.524 0.000 1.273 196 c CA -0.781 54.900 56.329 -1.080 0.000 1.879 196 c CB -0.477 41.014 42.510 -1.697 0.000 2.376 196 c HN 0.794 nan 8.230 nan 0.000 0.534 197 N N 2.540 120.984 118.700 -0.427 0.000 2.485 197 N HA 0.527 5.268 4.740 0.002 0.000 0.243 197 N C -0.778 174.594 175.510 -0.230 0.000 0.987 197 N CA -0.406 52.497 53.050 -0.245 0.000 0.940 197 N CB 1.566 39.960 38.487 -0.154 0.000 1.122 197 N HN 0.651 nan 8.380 nan 0.000 0.509 198 V N 2.227 122.018 119.914 -0.204 0.000 2.472 198 V HA 0.414 4.535 4.120 0.002 0.000 0.290 198 V C -0.062 175.952 176.094 -0.134 0.000 1.037 198 V CA -0.739 61.453 62.300 -0.181 0.000 0.908 198 V CB 1.436 33.143 31.823 -0.194 0.000 0.985 198 V HN 0.740 nan 8.190 nan 0.000 0.454 199 N N 2.304 120.931 118.700 -0.122 0.000 2.397 199 N HA 0.278 5.019 4.740 0.002 0.000 0.291 199 N C -1.628 173.843 175.510 -0.065 0.000 1.065 199 N CA -0.462 52.537 53.050 -0.085 0.000 0.884 199 N CB 1.694 40.132 38.487 -0.082 0.000 1.551 199 N HN 0.925 nan 8.380 nan 0.000 0.487 200 H N 4.606 123.584 119.070 -0.153 0.000 2.866 200 H HA 0.204 4.761 4.556 0.002 0.000 0.287 200 H C 0.385 175.657 175.328 -0.092 0.000 1.106 200 H CA -0.423 55.531 56.048 -0.157 0.000 1.396 200 H CB 0.925 30.585 29.762 -0.170 0.000 1.469 200 H HN 0.542 nan 8.280 nan 0.000 0.500 201 K N 3.218 123.429 120.400 -0.314 0.000 2.032 201 K HA -0.078 4.243 4.320 0.002 0.000 0.209 201 K C -1.042 175.379 176.600 -0.299 0.000 1.048 201 K CA 0.988 57.123 56.287 -0.252 0.000 0.927 201 K CB -1.066 31.323 32.500 -0.185 0.000 0.712 201 K HN 0.509 nan 8.250 nan 0.000 0.441 202 P HA -0.101 nan 4.420 nan 0.000 0.221 202 P C 1.013 178.227 177.300 -0.143 0.000 1.145 202 P CA 1.432 64.347 63.100 -0.308 0.000 0.795 202 P CB 0.040 31.533 31.700 -0.346 0.000 0.775 203 S N -3.773 111.856 115.700 -0.118 0.000 2.603 203 S HA 0.139 4.610 4.470 0.002 0.000 0.232 203 S C 0.503 175.128 174.600 0.041 0.000 1.016 203 S CA -0.423 57.825 58.200 0.079 0.000 0.976 203 S CB -0.821 62.551 63.200 0.287 0.000 0.921 203 S HN -0.048 nan 8.310 nan 0.000 0.516 204 N N 1.852 120.538 118.700 -0.024 0.000 2.725 204 N HA -0.112 4.629 4.740 0.002 0.000 0.251 204 N C -1.134 174.378 175.510 0.003 0.000 1.031 204 N CA 1.284 54.320 53.050 -0.023 0.000 0.720 204 N CB -1.670 36.806 38.487 -0.018 0.000 0.930 204 N HN 0.543 nan 8.380 nan 0.000 0.543 205 T N 1.043 115.612 114.554 0.025 0.000 2.749 205 T HA 0.356 4.707 4.350 0.002 0.000 0.287 205 T C 0.534 175.227 174.700 -0.012 0.000 0.970 205 T CA -0.397 61.717 62.100 0.023 0.000 0.980 205 T CB 2.267 71.172 68.868 0.061 0.000 0.924 205 T HN 0.119 nan 8.240 nan 0.000 0.456 206 K N 3.363 123.745 120.400 -0.030 0.000 2.502 206 K HA 0.617 4.938 4.320 0.002 0.000 0.254 206 K C -1.582 174.984 176.600 -0.058 0.000 0.947 206 K CA -0.564 55.694 56.287 -0.049 0.000 0.834 206 K CB 1.157 33.631 32.500 -0.043 0.000 1.112 206 K HN 0.366 nan 8.250 nan 0.000 0.427 207 V N 3.252 123.117 119.914 -0.081 0.000 2.656 207 V HA 0.370 4.491 4.120 0.002 0.000 0.307 207 V C -1.016 175.015 176.094 -0.105 0.000 1.051 207 V CA -0.871 61.375 62.300 -0.089 0.000 0.893 207 V CB 2.041 33.798 31.823 -0.110 0.000 0.999 207 V HN 0.762 nan 8.190 nan 0.000 0.426 208 D N 3.388 123.736 120.400 -0.086 0.000 2.454 208 D HA 0.330 4.971 4.640 0.002 0.000 0.247 208 D C -0.512 175.745 176.300 -0.073 0.000 1.129 208 D CA -0.565 53.381 54.000 -0.090 0.000 0.877 208 D CB 2.123 42.886 40.800 -0.061 0.000 1.082 208 D HN 0.296 nan 8.370 nan 0.000 0.537 209 K N 1.623 121.965 120.400 -0.097 0.000 2.211 209 K HA 0.212 4.533 4.320 0.002 0.000 0.275 209 K C -0.290 176.306 176.600 -0.007 0.000 1.024 209 K CA -0.630 55.627 56.287 -0.050 0.000 0.887 209 K CB 1.182 33.647 32.500 -0.059 0.000 1.084 209 K HN 0.054 nan 8.250 nan 0.000 0.463 210 K N 3.364 123.788 120.400 0.040 0.000 2.234 210 K HA 0.294 4.615 4.320 0.002 0.000 0.282 210 K C -1.104 175.575 176.600 0.132 0.000 1.039 210 K CA -0.629 55.713 56.287 0.090 0.000 0.928 210 K CB 0.849 33.390 32.500 0.070 0.000 1.039 210 K HN 0.343 nan 8.250 nan 0.000 0.470 211 V N 5.348 125.389 119.914 0.213 0.000 2.384 211 V HA 0.318 4.439 4.120 0.002 0.000 0.287 211 V C -0.465 175.756 176.094 0.211 0.000 1.020 211 V CA -0.512 61.925 62.300 0.227 0.000 0.850 211 V CB 1.180 33.197 31.823 0.323 0.000 0.987 211 V HN 0.969 nan 8.190 nan 0.000 0.436 212 E N 5.744 126.036 120.200 0.153 0.000 2.413 212 E HA 0.639 4.990 4.350 0.002 0.000 0.277 212 E C -2.991 173.667 176.600 0.097 0.000 0.958 212 E CA -1.843 54.634 56.400 0.128 0.000 0.779 212 E CB 2.290 32.051 29.700 0.102 0.000 1.278 212 E HN 0.417 nan 8.360 nan 0.000 0.456 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.137 63.100 0.061 0.000 0.800 213 P CB 0.000 31.732 31.700 0.054 0.000 0.726