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 1vld_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 E N 1.605 121.787 120.200 -0.030 0.000 2.437 2 E HA 0.090 4.440 4.350 0.001 0.000 0.263 2 E C -0.580 175.966 176.600 -0.091 0.000 1.030 2 E CA 0.838 57.207 56.400 -0.051 0.000 0.934 2 E CB 0.782 30.423 29.700 -0.098 0.000 0.943 2 E HN 0.492 nan 8.360 nan 0.000 0.444 3 Q N 1.523 121.295 119.800 -0.045 0.000 2.387 3 Q HA 0.294 4.634 4.340 0.001 0.000 0.273 3 Q C -1.342 174.478 176.000 -0.299 0.000 1.089 3 Q CA -0.831 54.876 55.803 -0.160 0.000 0.824 3 Q CB 1.592 30.233 28.738 -0.162 0.000 1.367 3 Q HN 0.495 nan 8.270 nan 0.000 0.443 4 Y N 0.779 120.870 120.300 -0.348 0.000 2.316 4 Y HA 0.287 4.837 4.550 0.001 0.000 0.331 4 Y C -0.687 174.840 175.900 -0.621 0.000 1.083 4 Y CA 0.178 58.034 58.100 -0.407 0.000 1.206 4 Y CB 0.589 38.888 38.460 -0.269 0.000 1.195 4 Y HN 0.445 nan 8.280 nan 0.000 0.497 5 Y N 2.397 122.611 120.300 -0.142 0.000 2.545 5 Y HA 0.569 5.119 4.550 0.001 0.000 0.348 5 Y C -0.373 175.503 175.900 -0.039 0.000 1.002 5 Y CA -1.386 56.700 58.100 -0.022 0.000 1.039 5 Y CB 2.109 40.580 38.460 0.017 0.000 1.271 5 Y HN 0.462 nan 8.280 nan 0.000 0.467 6 M N 2.453 122.218 119.600 0.276 0.000 2.327 6 M HA 0.741 5.221 4.480 0.001 0.000 0.298 6 M C -2.257 174.178 176.300 0.226 0.000 1.065 6 M CA -0.755 54.718 55.300 0.288 0.000 0.916 6 M CB 1.441 34.240 32.600 0.332 0.000 1.630 6 M HN 0.470 nan 8.290 nan 0.000 0.442 7 V N 6.129 126.155 119.914 0.186 0.000 2.448 7 V HA 0.548 4.668 4.120 0.001 0.000 0.295 7 V C -0.504 175.604 176.094 0.023 0.000 1.025 7 V CA -0.537 61.818 62.300 0.092 0.000 0.859 7 V CB 1.799 33.668 31.823 0.077 0.000 0.988 7 V HN 0.772 nan 8.190 nan 0.000 0.431 8 I N 3.490 123.987 120.570 -0.122 0.000 2.382 8 I HA 0.350 4.520 4.170 0.001 0.000 0.286 8 I C -0.584 175.507 176.117 -0.044 0.000 1.002 8 I CA -0.386 60.806 61.300 -0.180 0.000 1.135 8 I CB 1.788 39.621 38.000 -0.278 0.000 1.288 8 I HN 0.525 nan 8.210 nan 0.000 0.448 9 D N 6.169 126.546 120.400 -0.039 0.000 2.365 9 D HA 0.129 4.770 4.640 0.001 0.000 0.237 9 D C 0.951 177.268 176.300 0.030 0.000 1.190 9 D CA -0.089 53.927 54.000 0.025 0.000 0.867 9 D CB 1.744 42.563 40.800 0.031 0.000 1.050 9 D HN 0.247 nan 8.370 nan 0.000 0.491 10 V N 4.220 124.175 119.914 0.069 0.000 2.490 10 V HA -0.235 3.886 4.120 0.001 0.000 0.250 10 V C 2.405 178.522 176.094 0.038 0.000 1.061 10 V CA 2.036 64.370 62.300 0.055 0.000 1.064 10 V CB -0.572 31.270 31.823 0.031 0.000 0.670 10 V HN 0.698 nan 8.190 nan 0.000 0.461 11 A N -0.663 122.161 122.820 0.007 0.000 2.178 11 A HA -0.164 4.156 4.320 0.001 0.000 0.218 11 A C 2.161 179.778 177.584 0.055 0.000 1.157 11 A CA 1.437 53.484 52.037 0.016 0.000 0.689 11 A CB -0.291 18.716 19.000 0.012 0.000 0.787 11 A HN 0.587 nan 8.150 nan 0.000 0.465 12 K N -1.815 118.619 120.400 0.057 0.000 2.353 12 K HA 0.142 4.462 4.320 0.001 0.000 0.195 12 K C 0.053 176.692 176.600 0.066 0.000 1.031 12 K CA -0.272 56.056 56.287 0.069 0.000 1.079 12 K CB 0.132 32.676 32.500 0.074 0.000 0.857 12 K HN 0.373 nan 8.250 nan 0.000 0.535 13 C N 2.709 122.053 119.300 0.073 0.000 2.653 13 C HA 0.034 4.495 4.460 0.001 0.000 0.421 13 C C 1.445 176.486 174.990 0.086 0.000 1.334 13 C CA 0.096 59.153 59.018 0.064 0.000 1.885 13 C CB -0.030 27.773 27.740 0.104 0.000 2.645 13 C HN 0.568 nan 8.230 nan 0.000 0.601 14 Q N 1.509 121.273 119.800 -0.060 0.000 2.149 14 Q HA 0.206 4.546 4.340 0.001 0.000 0.221 14 Q C 0.184 175.904 176.000 -0.466 0.000 0.807 14 Q CA 0.182 55.901 55.803 -0.139 0.000 1.000 14 Q CB 0.096 28.813 28.738 -0.036 0.000 1.157 14 Q HN 0.735 nan 8.270 nan 0.000 0.487 15 D N 0.367 120.430 120.400 -0.562 0.000 2.772 15 D HA -0.199 4.442 4.640 0.001 0.000 0.233 15 D C 0.498 176.638 176.300 -0.266 0.000 1.143 15 D CA 1.038 54.691 54.000 -0.578 0.000 0.700 15 D CB -1.400 38.645 40.800 -1.257 0.000 1.076 15 D HN 0.674 nan 8.370 nan 0.000 0.430 16 C N -1.439 117.773 119.300 -0.147 0.000 2.539 16 C HA 0.257 4.717 4.460 0.001 0.000 0.268 16 C C 1.351 176.330 174.990 -0.019 0.000 1.395 16 C CA 0.241 59.218 59.018 -0.068 0.000 1.757 16 C CB -0.937 26.776 27.740 -0.045 0.000 1.851 16 C HN 0.613 nan 8.230 nan 0.000 0.545 17 N N 1.463 120.164 118.700 0.001 0.000 2.776 17 N HA -0.166 4.574 4.740 0.001 0.000 0.249 17 N C -0.078 175.483 175.510 0.085 0.000 1.111 17 N CA 0.698 53.797 53.050 0.082 0.000 0.711 17 N CB -1.315 37.254 38.487 0.137 0.000 1.065 17 N HN 0.635 nan 8.380 nan 0.000 0.556 18 N N 0.388 119.117 118.700 0.048 0.000 2.244 18 N HA -0.027 4.713 4.740 0.001 0.000 0.183 18 N C 1.802 177.330 175.510 0.030 0.000 1.016 18 N CA 1.335 54.396 53.050 0.018 0.000 0.866 18 N CB -0.293 38.191 38.487 -0.005 0.000 0.980 18 N HN 0.487 nan 8.380 nan 0.000 0.430 19 C N 0.500 119.852 119.300 0.086 0.000 2.504 19 C HA -0.116 4.344 4.460 0.001 0.000 0.285 19 C C 2.354 177.406 174.990 0.102 0.000 1.225 19 C CA 0.093 59.161 59.018 0.084 0.000 1.755 19 C CB -1.646 26.197 27.740 0.171 0.000 2.065 19 C HN 0.366 nan 8.230 nan 0.000 0.452 20 F N 1.482 121.429 119.950 -0.005 0.000 2.111 20 F HA -0.259 4.269 4.527 0.000 0.000 0.300 20 F C 2.297 178.060 175.800 -0.061 0.000 1.088 20 F CA 2.182 60.166 58.000 -0.026 0.000 1.243 20 F CB -0.639 38.352 39.000 -0.015 0.000 0.996 20 F HN 0.118 nan 8.300 nan 0.000 0.483 21 M N 0.129 119.629 119.600 -0.166 0.000 2.476 21 M HA 0.097 4.578 4.480 0.001 0.000 0.262 21 M C 2.209 178.381 176.300 -0.215 0.000 1.079 21 M CA 1.231 56.362 55.300 -0.281 0.000 1.104 21 M CB -0.952 31.559 32.600 -0.149 0.000 1.409 21 M HN 0.179 nan 8.290 nan 0.000 0.467 22 G N -1.271 107.446 108.800 -0.138 0.000 2.404 22 G HA2 -0.162 3.798 3.960 0.001 0.000 0.213 22 G HA3 -0.162 3.798 3.960 0.001 0.000 0.213 22 G C 1.578 176.365 174.900 -0.188 0.000 1.189 22 G CA 0.762 45.783 45.100 -0.130 0.000 0.796 22 G HN 0.483 nan 8.290 nan 0.000 0.532 23 C N 0.759 119.972 119.300 -0.144 0.000 2.413 23 C HA -0.038 4.422 4.460 0.001 0.000 0.277 23 C C 3.065 177.890 174.990 -0.275 0.000 1.228 23 C CA 1.162 60.105 59.018 -0.126 0.000 1.731 23 C CB -0.785 26.984 27.740 0.048 0.000 2.042 23 C HN 0.432 nan 8.230 nan 0.000 0.468 24 M N 0.392 119.781 119.600 -0.351 0.000 2.089 24 M HA -0.210 4.271 4.480 0.001 0.000 0.257 24 M C 1.877 178.003 176.300 -0.289 0.000 1.071 24 M CA 2.206 57.272 55.300 -0.389 0.000 1.096 24 M CB -1.256 31.025 32.600 -0.533 0.000 1.330 24 M HN 0.426 nan 8.290 nan 0.000 0.403 25 D N 0.090 120.333 120.400 -0.262 0.000 2.182 25 D HA -0.200 4.440 4.640 0.001 0.000 0.201 25 D C 1.806 177.995 176.300 -0.184 0.000 0.986 25 D CA 1.464 55.349 54.000 -0.192 0.000 0.847 25 D CB 0.066 40.773 40.800 -0.154 0.000 0.942 25 D HN 0.328 nan 8.370 nan 0.000 0.467 26 E N -1.409 118.610 120.200 -0.302 0.000 2.216 26 E HA -0.037 4.313 4.350 0.001 0.000 0.192 26 E C 1.376 177.823 176.600 -0.255 0.000 0.973 26 E CA 0.962 57.151 56.400 -0.352 0.000 0.851 26 E CB 0.068 29.361 29.700 -0.679 0.000 0.804 26 E HN 0.426 nan 8.360 nan 0.000 0.477 27 H N -1.124 117.943 119.070 -0.005 0.000 2.885 27 H HA 0.190 4.746 4.556 0.001 0.000 0.260 27 H C 1.406 176.649 175.328 -0.143 0.000 0.985 27 H CA 0.321 56.354 56.048 -0.025 0.000 1.210 27 H CB 0.364 30.018 29.762 -0.180 0.000 1.466 27 H HN 0.131 nan 8.280 nan 0.000 0.493 28 E N 1.635 121.765 120.200 -0.117 0.000 2.051 28 E HA -0.055 4.296 4.350 0.001 0.000 0.192 28 E C 1.444 177.975 176.600 -0.116 0.000 0.991 28 E CA 0.711 57.022 56.400 -0.149 0.000 0.799 28 E CB 0.153 29.737 29.700 -0.192 0.000 0.748 28 E HN 0.366 nan 8.360 nan 0.000 0.449 29 L N 1.015 122.171 121.223 -0.113 0.000 2.728 29 L HA 0.166 4.507 4.340 0.001 0.000 0.238 29 L C -0.005 176.770 176.870 -0.157 0.000 1.143 29 L CA -0.165 54.604 54.840 -0.119 0.000 0.937 29 L CB 0.190 42.186 42.059 -0.106 0.000 1.225 29 L HN -0.092 nan 8.230 nan 0.000 0.507 30 N N 0.409 119.000 118.700 -0.181 0.000 2.328 30 N HA 0.410 5.150 4.740 0.001 0.000 0.299 30 N C -0.823 174.388 175.510 -0.499 0.000 1.179 30 N CA -0.440 52.368 53.050 -0.402 0.000 0.793 30 N CB 2.038 40.257 38.487 -0.446 0.000 1.366 30 N HN 0.001 nan 8.380 nan 0.000 0.493 31 E N 0.350 120.101 120.200 -0.747 0.000 2.210 31 E HA 0.328 4.678 4.350 0.001 0.000 0.266 31 E C -1.037 175.091 176.600 -0.786 0.000 0.883 31 E CA -0.480 55.606 56.400 -0.523 0.000 0.761 31 E CB 1.801 31.332 29.700 -0.282 0.000 1.156 31 E HN 0.421 nan 8.360 nan 0.000 0.412 32 W N 4.021 125.306 121.300 -0.025 0.000 2.453 32 W HA 0.313 4.973 4.660 0.000 0.000 0.298 32 W C -2.288 174.313 176.519 0.138 0.000 0.983 32 W CA -2.108 55.225 57.345 -0.020 0.000 1.600 32 W CB 0.942 30.224 29.460 -0.295 0.000 1.430 32 W HN 0.307 nan 8.180 nan 0.000 0.422 33 P HA -0.034 nan 4.420 nan 0.000 0.255 33 P C 1.038 178.463 177.300 0.209 0.000 1.161 33 P CA 2.094 65.301 63.100 0.179 0.000 0.768 33 P CB 0.333 32.105 31.700 0.120 0.000 0.746 34 G N 1.772 110.625 108.800 0.089 0.000 2.234 34 G HA2 -0.328 3.633 3.960 0.001 0.000 0.235 34 G HA3 -0.328 3.633 3.960 0.001 0.000 0.235 34 G C 0.488 175.276 174.900 -0.187 0.000 0.997 34 G CA -0.017 45.030 45.100 -0.089 0.000 0.623 34 G HN 0.478 nan 8.290 nan 0.000 0.514 35 Y N -0.074 120.290 120.300 0.107 0.000 2.583 35 Y HA 0.594 5.144 4.550 0.001 0.000 0.270 35 Y C 1.457 177.379 175.900 0.036 0.000 1.113 35 Y CA 1.001 59.150 58.100 0.081 0.000 1.307 35 Y CB 0.507 39.011 38.460 0.073 0.000 1.369 35 Y HN 0.413 nan 8.280 nan 0.000 0.506 36 T N -0.488 114.221 114.554 0.259 0.000 2.886 36 T HA 0.711 5.062 4.350 0.001 0.000 0.330 36 T C -1.221 173.575 174.700 0.160 0.000 1.488 36 T CA -0.345 61.842 62.100 0.146 0.000 1.054 36 T CB 0.870 69.790 68.868 0.086 0.000 1.348 36 T HN 0.334 nan 8.240 nan 0.000 0.489 37 A N 2.005 124.890 122.820 0.109 0.000 2.257 37 A HA 0.789 5.109 4.320 0.001 0.000 0.290 37 A C 0.709 178.358 177.584 0.108 0.000 1.201 37 A CA -0.001 52.072 52.037 0.061 0.000 0.863 37 A CB -0.055 18.958 19.000 0.021 0.000 1.256 37 A HN 1.654 nan 8.150 nan 0.000 0.506 38 S N 0.338 116.056 115.700 0.029 0.000 2.537 38 S HA 0.273 4.743 4.470 0.001 0.000 0.286 38 S C 0.374 175.024 174.600 0.083 0.000 1.299 38 S CA -0.238 57.978 58.200 0.026 0.000 1.067 38 S CB -0.194 62.974 63.200 -0.054 0.000 0.864 38 S HN 0.787 nan 8.310 nan 0.000 0.494 39 M N 2.403 122.041 119.600 0.064 0.000 2.240 39 M HA 0.069 4.549 4.480 0.001 0.000 0.317 39 M C 0.132 176.385 176.300 -0.078 0.000 1.087 39 M CA 0.130 55.430 55.300 0.000 0.000 1.176 39 M CB 0.465 32.750 32.600 -0.525 0.000 1.439 39 M HN 0.948 nan 8.290 nan 0.000 0.452 40 Q N 3.257 122.991 119.800 -0.110 0.000 2.256 40 Q HA 0.337 4.677 4.340 0.001 0.000 0.257 40 Q C -1.078 174.660 176.000 -0.437 0.000 0.936 40 Q CA -0.695 54.900 55.803 -0.346 0.000 0.903 40 Q CB 1.145 29.538 28.738 -0.574 0.000 1.263 40 Q HN 0.724 nan 8.270 nan 0.000 0.440 41 R N 1.923 122.254 120.500 -0.281 0.000 2.502 41 R HA 0.151 4.491 4.340 0.001 0.000 0.292 41 R C 0.810 177.010 176.300 -0.167 0.000 0.998 41 R CA 1.490 57.475 56.100 -0.192 0.000 1.056 41 R CB 0.186 30.410 30.300 -0.126 0.000 0.939 41 R HN 1.063 nan 8.270 nan 0.000 0.411 42 G N 1.391 110.157 108.800 -0.057 0.000 2.238 42 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 42 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 42 G C -0.045 174.902 174.900 0.079 0.000 0.996 42 G CA -0.436 44.685 45.100 0.035 0.000 0.632 42 G HN 0.737 nan 8.290 nan 0.000 0.503 43 H N 0.527 119.521 119.070 -0.128 0.000 2.629 43 H HA 0.542 5.098 4.556 0.001 0.000 0.357 43 H C 0.560 175.639 175.328 -0.416 0.000 1.121 43 H CA -0.259 55.515 56.048 -0.456 0.000 1.406 43 H CB 0.563 30.138 29.762 -0.312 0.000 1.456 43 H HN 0.152 nan 8.280 nan 0.000 0.579 44 R N 3.057 123.174 120.500 -0.639 0.000 2.748 44 R HA 0.010 4.350 4.340 0.001 0.000 0.283 44 R C -0.061 176.332 176.300 0.155 0.000 1.507 44 R CA -0.391 55.607 56.100 -0.170 0.000 1.666 44 R CB 0.321 30.541 30.300 -0.133 0.000 1.237 44 R HN 0.698 nan 8.270 nan 0.000 0.633 45 W N 0.622 121.919 121.300 -0.006 0.000 2.350 45 W HA -0.121 4.539 4.660 0.001 0.000 0.289 45 W C 0.894 177.493 176.519 0.133 0.000 1.215 45 W CA 0.428 57.840 57.345 0.111 0.000 1.236 45 W CB -0.157 29.355 29.460 0.085 0.000 1.130 45 W HN 0.233 nan 8.180 nan 0.000 0.541 46 M N 1.702 121.510 119.600 0.347 0.000 2.055 46 M HA 0.251 4.731 4.480 0.001 0.000 0.346 46 M C -0.881 175.485 176.300 0.110 0.000 1.074 46 M CA -0.182 55.265 55.300 0.244 0.000 1.009 46 M CB 0.237 33.000 32.600 0.273 0.000 1.423 46 M HN -0.247 nan 8.290 nan 0.000 0.410 47 N N 5.833 124.599 118.700 0.110 0.000 2.444 47 N HA 0.383 5.124 4.740 0.001 0.000 0.262 47 N C -1.540 173.988 175.510 0.029 0.000 0.974 47 N CA -0.207 52.864 53.050 0.035 0.000 0.933 47 N CB 0.907 39.459 38.487 0.109 0.000 1.137 47 N HN 0.803 nan 8.380 nan 0.000 0.498 48 I N 2.857 123.417 120.570 -0.016 0.000 2.291 48 I HA 0.157 4.328 4.170 0.001 0.000 0.290 48 I C 0.419 176.572 176.117 0.059 0.000 1.050 48 I CA -0.662 60.654 61.300 0.027 0.000 1.245 48 I CB 0.769 38.787 38.000 0.030 0.000 1.405 48 I HN 0.166 nan 8.210 nan 0.000 0.478 49 E N 6.960 127.177 120.200 0.028 0.000 2.331 49 E HA 0.350 4.700 4.350 0.001 0.000 0.272 49 E C -0.339 176.438 176.600 0.294 0.000 1.036 49 E CA -0.273 56.194 56.400 0.112 0.000 0.864 49 E CB 1.213 30.927 29.700 0.023 0.000 1.035 49 E HN 0.468 nan 8.360 nan 0.000 0.408 50 R N 2.150 122.850 120.500 0.333 0.000 2.494 50 R HA 0.517 4.858 4.340 0.001 0.000 0.305 50 R C 0.168 176.541 176.300 0.122 0.000 0.959 50 R CA -0.679 55.574 56.100 0.256 0.000 0.864 50 R CB 2.238 32.682 30.300 0.240 0.000 1.159 50 R HN 0.223 nan 8.270 nan 0.000 0.446 51 R N 2.382 122.834 120.500 -0.079 0.000 2.518 51 R HA 0.164 4.504 4.340 0.001 0.000 0.296 51 R C -1.002 175.144 176.300 -0.255 0.000 1.080 51 R CA -0.361 55.580 56.100 -0.265 0.000 0.922 51 R CB 1.512 31.380 30.300 -0.721 0.000 1.184 51 R HN 0.692 nan 8.270 nan 0.000 0.445 52 E N 3.159 123.256 120.200 -0.172 0.000 2.343 52 E HA 0.306 4.657 4.350 0.001 0.000 0.269 52 E C -0.444 176.081 176.600 -0.124 0.000 1.047 52 E CA -0.326 55.998 56.400 -0.125 0.000 0.874 52 E CB 1.436 31.092 29.700 -0.073 0.000 1.033 52 E HN 0.354 nan 8.360 nan 0.000 0.409 53 R N 0.502 120.953 120.500 -0.080 0.000 2.771 53 R HA 0.558 4.898 4.340 0.001 0.000 0.274 53 R C -0.113 176.143 176.300 -0.073 0.000 0.987 53 R CA -0.332 55.708 56.100 -0.100 0.000 0.908 53 R CB 2.079 32.333 30.300 -0.076 0.000 1.213 53 R HN 0.792 nan 8.270 nan 0.000 0.468 54 G N 0.734 109.428 108.800 -0.177 0.000 2.750 54 G HA2 -0.259 3.701 3.960 0.001 0.000 0.228 54 G HA3 -0.259 3.701 3.960 0.001 0.000 0.228 54 G C -0.598 174.262 174.900 -0.066 0.000 1.367 54 G CA -0.183 44.832 45.100 -0.142 0.000 0.871 54 G HN 0.809 nan 8.290 nan 0.000 0.560 55 T N -3.077 111.448 114.554 -0.048 0.000 2.900 55 T HA 0.577 4.927 4.350 0.001 0.000 0.295 55 T C -0.221 174.476 174.700 -0.005 0.000 1.044 55 T CA -0.028 62.064 62.100 -0.013 0.000 0.995 55 T CB 2.043 70.901 68.868 -0.018 0.000 1.072 55 T HN 1.708 nan 8.240 nan 0.000 0.473 56 Y N 4.180 124.441 120.300 -0.064 0.000 2.903 56 Y HA 0.236 4.787 4.550 0.001 0.000 0.338 56 Y C -1.319 174.520 175.900 -0.101 0.000 1.265 56 Y CA -0.773 57.283 58.100 -0.074 0.000 1.532 56 Y CB 0.722 39.146 38.460 -0.060 0.000 1.293 56 Y HN 0.529 nan 8.280 nan 0.000 0.609 57 P HA 0.169 nan 4.420 nan 0.000 0.266 57 P C -0.548 176.420 177.300 -0.553 0.000 1.381 57 P CA 0.361 62.710 63.100 -1.251 0.000 0.940 57 P CB 0.360 31.165 31.700 -1.492 0.000 1.435 58 R N 1.174 121.462 120.500 -0.354 0.000 3.130 58 R HA 0.214 4.554 4.340 0.001 0.000 0.348 58 R C 0.046 176.297 176.300 -0.082 0.000 1.241 58 R CA -0.268 55.689 56.100 -0.239 0.000 1.141 58 R CB -0.043 30.110 30.300 -0.245 0.000 1.453 58 R HN 0.391 nan 8.270 nan 0.000 0.590 59 N N -0.226 118.435 118.700 -0.065 0.000 2.477 59 N HA 0.314 5.055 4.740 0.001 0.000 0.284 59 N C -0.816 174.703 175.510 0.015 0.000 1.182 59 N CA -0.786 52.281 53.050 0.029 0.000 0.949 59 N CB 1.131 39.629 38.487 0.018 0.000 1.204 59 N HN -0.052 nan 8.380 nan 0.000 0.526 60 D N -0.689 119.744 120.400 0.056 0.000 2.652 60 D HA 0.533 5.173 4.640 0.001 0.000 0.285 60 D C -1.163 175.128 176.300 -0.014 0.000 1.173 60 D CA -0.666 53.339 54.000 0.009 0.000 0.981 60 D CB 1.174 41.965 40.800 -0.015 0.000 1.440 60 D HN 0.639 nan 8.370 nan 0.000 0.485 61 I N -0.486 120.051 120.570 -0.055 0.000 2.775 61 I HA 0.413 4.583 4.170 0.001 0.000 0.295 61 I C -1.930 174.043 176.117 -0.240 0.000 1.287 61 I CA -0.589 60.610 61.300 -0.168 0.000 1.029 61 I CB 1.772 39.653 38.000 -0.199 0.000 1.282 61 I HN 0.369 nan 8.210 nan 0.000 0.426 62 N N 5.216 123.716 118.700 -0.333 0.000 2.284 62 N HA 0.507 5.247 4.740 0.001 0.000 0.289 62 N C -1.967 173.385 175.510 -0.263 0.000 1.179 62 N CA -0.441 52.487 53.050 -0.203 0.000 0.774 62 N CB 2.217 40.708 38.487 0.006 0.000 1.548 62 N HN 0.369 nan 8.380 nan 0.000 0.473 63 Y N -0.232 120.181 120.300 0.187 0.000 2.524 63 Y HA 0.498 5.049 4.550 0.000 0.000 0.344 63 Y C 0.304 176.177 175.900 -0.044 0.000 1.012 63 Y CA -0.933 57.248 58.100 0.135 0.000 1.068 63 Y CB 2.081 40.584 38.460 0.072 0.000 1.249 63 Y HN 0.218 nan 8.280 nan 0.000 0.468 64 R N 2.795 123.220 120.500 -0.125 0.000 2.467 64 R HA 0.432 4.773 4.340 0.001 0.000 0.299 64 R C -3.290 172.935 176.300 -0.125 0.000 1.120 64 R CA -1.929 53.966 56.100 -0.342 0.000 0.940 64 R CB 1.308 30.942 30.300 -1.109 0.000 1.161 64 R HN 0.339 nan 8.270 nan 0.000 0.506 65 P HA 0.066 nan 4.420 nan 0.000 0.266 65 P C -1.049 176.374 177.300 0.204 0.000 1.215 65 P CA 0.291 63.475 63.100 0.141 0.000 0.763 65 P CB 1.013 32.822 31.700 0.181 0.000 0.806 66 T N 6.325 120.970 114.554 0.151 0.000 3.060 66 T HA 0.323 4.674 4.350 0.001 0.000 0.367 66 T C -2.131 172.675 174.700 0.175 0.000 1.229 66 T CA -1.473 60.731 62.100 0.173 0.000 1.104 66 T CB 0.681 69.601 68.868 0.088 0.000 1.083 66 T HN 0.299 nan 8.240 nan 0.000 0.524 67 P HA 0.323 nan 4.420 nan 0.000 0.333 67 P C -0.026 177.349 177.300 0.124 0.000 1.315 67 P CA -0.641 62.569 63.100 0.184 0.000 0.746 67 P CB 0.803 32.617 31.700 0.189 0.000 1.575 68 C N 0.632 119.999 119.300 0.112 0.000 2.536 68 C HA 0.247 4.708 4.460 0.001 0.000 0.396 68 C C 2.219 177.210 174.990 0.001 0.000 1.279 68 C CA -0.510 58.488 59.018 -0.034 0.000 2.148 68 C CB -1.148 26.480 27.740 -0.186 0.000 2.584 68 C HN 0.361 nan 8.230 nan 0.000 0.579 69 M N 2.559 122.037 119.600 -0.203 0.000 2.476 69 M HA 0.012 4.492 4.480 0.001 0.000 0.262 69 M C 0.974 177.251 176.300 -0.038 0.000 1.079 69 M CA 1.001 56.179 55.300 -0.205 0.000 1.104 69 M CB -1.560 30.691 32.600 -0.581 0.000 1.409 69 M HN 0.943 nan 8.290 nan 0.000 0.467 70 H N -0.733 118.245 119.070 -0.153 0.000 2.557 70 H HA -0.139 4.418 4.556 0.001 0.000 0.319 70 H C 0.414 175.680 175.328 -0.104 0.000 1.102 70 H CA 0.381 56.360 56.048 -0.114 0.000 1.126 70 H CB -2.389 27.316 29.762 -0.095 0.000 1.498 70 H HN 0.588 nan 8.280 nan 0.000 0.411 71 C N -1.318 117.953 119.300 -0.049 0.000 2.657 71 C HA 0.046 4.506 4.460 0.001 0.000 0.420 71 C C 2.123 177.119 174.990 0.011 0.000 1.323 71 C CA -0.466 58.539 59.018 -0.022 0.000 1.894 71 C CB 0.753 28.488 27.740 -0.007 0.000 2.681 71 C HN 0.680 nan 8.230 nan 0.000 0.613 72 E N 0.806 121.024 120.200 0.031 0.000 2.209 72 E HA -0.197 4.154 4.350 0.001 0.000 0.196 72 E C 0.817 177.440 176.600 0.039 0.000 0.993 72 E CA 1.100 57.525 56.400 0.042 0.000 0.819 72 E CB -0.096 29.645 29.700 0.067 0.000 0.745 72 E HN 0.774 nan 8.360 nan 0.000 0.477 73 N N 0.276 119.001 118.700 0.041 0.000 2.914 73 N HA 0.262 5.002 4.740 0.001 0.000 0.304 73 N C -1.264 174.267 175.510 0.036 0.000 1.727 73 N CA -0.427 52.647 53.050 0.039 0.000 0.986 73 N CB 0.640 39.154 38.487 0.046 0.000 1.297 73 N HN -0.021 nan 8.380 nan 0.000 0.490 74 A N 1.725 124.558 122.820 0.021 0.000 2.522 74 A HA 0.168 4.488 4.320 0.001 0.000 0.256 74 A C -1.493 176.099 177.584 0.013 0.000 1.086 74 A CA -0.790 51.254 52.037 0.010 0.000 0.763 74 A CB 0.314 19.299 19.000 -0.024 0.000 1.024 74 A HN 0.405 nan 8.150 nan 0.000 0.502 75 P HA -0.127 nan 4.420 nan 0.000 0.215 75 P C 1.441 178.741 177.300 0.001 0.000 1.157 75 P CA 1.783 64.891 63.100 0.014 0.000 0.863 75 P CB -0.130 31.581 31.700 0.018 0.000 0.787 76 C N -2.806 116.490 119.300 -0.007 0.000 2.511 76 C HA 0.125 4.585 4.460 0.001 0.000 0.277 76 C C 2.278 177.259 174.990 -0.015 0.000 1.451 76 C CA -0.228 58.780 59.018 -0.017 0.000 1.735 76 C CB -1.847 25.874 27.740 -0.031 0.000 1.704 76 C HN 0.040 nan 8.230 nan 0.000 0.571 77 V N 0.812 120.719 119.914 -0.012 0.000 3.354 77 V HA 0.167 4.287 4.120 0.001 0.000 0.258 77 V C 2.660 178.761 176.094 0.013 0.000 1.159 77 V CA 1.560 63.859 62.300 -0.001 0.000 1.125 77 V CB -0.370 31.450 31.823 -0.006 0.000 0.774 77 V HN 0.611 nan 8.190 nan 0.000 0.464 78 A N -0.104 122.721 122.820 0.009 0.000 1.997 78 A HA 0.074 4.394 4.320 0.001 0.000 0.212 78 A C 1.910 179.499 177.584 0.008 0.000 1.178 78 A CA 0.623 52.667 52.037 0.011 0.000 0.698 78 A CB 0.039 19.045 19.000 0.011 0.000 0.842 78 A HN 0.470 nan 8.150 nan 0.000 0.458 79 K N -0.423 119.979 120.400 0.003 0.000 2.387 79 K HA 0.171 4.491 4.320 0.001 0.000 0.203 79 K C 1.405 178.006 176.600 0.002 0.000 1.030 79 K CA 0.446 56.733 56.287 0.000 0.000 1.099 79 K CB 0.585 33.082 32.500 -0.006 0.000 0.863 79 K HN 0.325 nan 8.250 nan 0.000 0.529 80 G N 1.727 110.531 108.800 0.006 0.000 2.511 80 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 80 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 80 G C 0.733 175.644 174.900 0.019 0.000 1.133 80 G CA 0.019 45.126 45.100 0.012 0.000 0.792 80 G HN 0.432 nan 8.290 nan 0.000 0.539 81 N N -0.840 117.871 118.700 0.018 0.000 2.776 81 N HA -0.216 4.524 4.740 0.001 0.000 0.249 81 N C 1.332 176.856 175.510 0.024 0.000 1.111 81 N CA 1.486 54.546 53.050 0.018 0.000 0.711 81 N CB -1.358 37.137 38.487 0.014 0.000 1.065 81 N HN 1.162 nan 8.380 nan 0.000 0.556 82 G N -1.565 107.257 108.800 0.035 0.000 2.234 82 G HA2 -0.249 3.711 3.960 0.001 0.000 0.235 82 G HA3 -0.249 3.711 3.960 0.001 0.000 0.235 82 G C 0.968 175.906 174.900 0.064 0.000 0.997 82 G CA 1.086 46.213 45.100 0.044 0.000 0.623 82 G HN 1.210 nan 8.290 nan 0.000 0.514 83 A N -0.564 122.289 122.820 0.055 0.000 2.172 83 A HA 0.554 4.874 4.320 0.001 0.000 0.216 83 A C 0.944 178.577 177.584 0.082 0.000 1.154 83 A CA 1.789 53.863 52.037 0.062 0.000 0.701 83 A CB 0.105 19.133 19.000 0.047 0.000 0.789 83 A HN 1.206 nan 8.150 nan 0.000 0.465 84 V N 0.234 120.200 119.914 0.086 0.000 2.612 84 V HA 0.474 4.594 4.120 0.001 0.000 0.301 84 V C -0.848 175.311 176.094 0.109 0.000 1.059 84 V CA -0.911 61.421 62.300 0.052 0.000 0.886 84 V CB 1.108 32.916 31.823 -0.025 0.000 1.007 84 V HN 0.430 nan 8.190 nan 0.000 0.426 85 Y N 1.572 121.860 120.300 -0.020 0.000 2.630 85 Y HA 0.839 5.389 4.550 0.001 0.000 0.337 85 Y C -0.354 175.546 175.900 -0.000 0.000 1.051 85 Y CA -1.515 56.579 58.100 -0.010 0.000 1.121 85 Y CB 1.561 40.014 38.460 -0.012 0.000 1.299 85 Y HN 0.589 nan 8.280 nan 0.000 0.498 86 Q N 2.064 121.922 119.800 0.098 0.000 2.333 86 Q HA 0.490 4.830 4.340 0.001 0.000 0.267 86 Q C -1.130 174.945 176.000 0.124 0.000 1.012 86 Q CA -0.900 54.916 55.803 0.023 0.000 0.824 86 Q CB 1.444 30.203 28.738 0.035 0.000 1.290 86 Q HN 0.875 nan 8.270 nan 0.000 0.449 87 R N 2.151 122.702 120.500 0.086 0.000 2.549 87 R HA 0.190 4.530 4.340 0.001 0.000 0.267 87 R C 0.529 176.888 176.300 0.098 0.000 1.045 87 R CA -0.531 55.653 56.100 0.140 0.000 1.115 87 R CB 0.723 31.112 30.300 0.148 0.000 1.121 87 R HN 0.742 nan 8.270 nan 0.000 0.543 88 E N 1.045 121.302 120.200 0.096 0.000 2.209 88 E HA -0.191 4.159 4.350 0.001 0.000 0.196 88 E C 0.499 177.134 176.600 0.059 0.000 0.993 88 E CA 1.452 57.893 56.400 0.069 0.000 0.819 88 E CB 0.035 29.772 29.700 0.062 0.000 0.745 88 E HN 0.553 nan 8.360 nan 0.000 0.477 89 D N -1.106 119.348 120.400 0.090 0.000 2.328 89 D HA 0.043 4.683 4.640 0.001 0.000 0.226 89 D C 1.270 177.612 176.300 0.070 0.000 1.066 89 D CA 0.688 54.748 54.000 0.099 0.000 0.861 89 D CB 0.310 41.272 40.800 0.270 0.000 0.912 89 D HN 0.196 nan 8.370 nan 0.000 0.521 90 G N 0.401 109.223 108.800 0.037 0.000 2.241 90 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 90 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 90 G C 0.275 175.193 174.900 0.030 0.000 0.998 90 G CA 0.016 45.114 45.100 -0.003 0.000 0.621 90 G HN 0.434 nan 8.290 nan 0.000 0.519 91 I N 1.946 122.544 120.570 0.047 0.000 2.668 91 I HA 0.232 4.402 4.170 0.001 0.000 0.285 91 I C 0.700 176.861 176.117 0.073 0.000 1.168 91 I CA -0.028 61.318 61.300 0.076 0.000 1.424 91 I CB 0.987 38.988 38.000 0.001 0.000 1.377 91 I HN -0.075 nan 8.210 nan 0.000 0.560 92 V N 8.440 128.469 119.914 0.191 0.000 2.383 92 V HA 0.389 4.509 4.120 0.001 0.000 0.275 92 V C 0.133 176.082 176.094 -0.241 0.000 1.036 92 V CA -0.385 61.839 62.300 -0.128 0.000 0.889 92 V CB 1.188 32.892 31.823 -0.199 0.000 0.985 92 V HN 0.463 nan 8.190 nan 0.000 0.459 93 L N 5.815 126.742 121.223 -0.494 0.000 2.410 93 L HA 0.597 4.937 4.340 0.001 0.000 0.270 93 L C -0.387 176.234 176.870 -0.415 0.000 0.983 93 L CA -0.589 53.975 54.840 -0.460 0.000 0.822 93 L CB 2.369 44.148 42.059 -0.467 0.000 1.285 93 L HN 0.454 nan 8.230 nan 0.000 0.409 94 I N 1.878 122.331 120.570 -0.195 0.000 2.575 94 I HA 0.048 4.218 4.170 0.001 0.000 0.285 94 I C 0.356 176.501 176.117 0.047 0.000 1.085 94 I CA 0.002 61.258 61.300 -0.073 0.000 1.403 94 I CB 0.729 38.673 38.000 -0.093 0.000 1.409 94 I HN 0.572 nan 8.210 nan 0.000 0.557 95 D N 8.098 128.574 120.400 0.126 0.000 2.336 95 D HA 0.139 4.779 4.640 0.001 0.000 0.249 95 D C -1.682 174.651 176.300 0.056 0.000 1.213 95 D CA -1.801 52.282 54.000 0.138 0.000 0.870 95 D CB 1.659 42.526 40.800 0.112 0.000 1.076 95 D HN 0.203 nan 8.370 nan 0.000 0.483 96 P HA -0.182 nan 4.420 nan 0.000 0.216 96 P C 0.893 178.199 177.300 0.009 0.000 1.154 96 P CA 1.259 64.370 63.100 0.019 0.000 0.865 96 P CB 0.473 32.190 31.700 0.029 0.000 0.789 97 E N -0.659 119.547 120.200 0.010 0.000 2.075 97 E HA -0.016 4.334 4.350 0.001 0.000 0.190 97 E C 1.879 178.488 176.600 0.014 0.000 0.969 97 E CA 0.848 57.252 56.400 0.006 0.000 0.815 97 E CB -0.538 29.161 29.700 -0.002 0.000 0.776 97 E HN 0.316 nan 8.360 nan 0.000 0.457 98 K N 1.087 121.497 120.400 0.017 0.000 2.097 98 K HA -0.024 4.297 4.320 0.001 0.000 0.206 98 K C 1.902 178.526 176.600 0.040 0.000 1.049 98 K CA 1.225 57.527 56.287 0.024 0.000 0.933 98 K CB -0.079 32.435 32.500 0.023 0.000 0.717 98 K HN 0.009 nan 8.250 nan 0.000 0.442 99 A N 1.546 124.393 122.820 0.046 0.000 2.238 99 A HA -0.008 4.312 4.320 0.001 0.000 0.208 99 A C 0.156 177.794 177.584 0.090 0.000 1.177 99 A CA 0.208 52.284 52.037 0.065 0.000 0.804 99 A CB -0.145 18.887 19.000 0.054 0.000 0.823 99 A HN 0.115 nan 8.150 nan 0.000 0.482 100 K N -0.429 120.009 120.400 0.063 0.000 2.412 100 K HA 0.329 4.650 4.320 0.001 0.000 0.281 100 K C 1.173 177.858 176.600 0.142 0.000 1.027 100 K CA 0.720 57.047 56.287 0.067 0.000 0.989 100 K CB 0.242 32.758 32.500 0.028 0.000 0.935 100 K HN 0.524 nan 8.250 nan 0.000 0.475 101 G N 2.828 111.785 108.800 0.262 0.000 2.179 101 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 101 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 101 G C -0.239 174.854 174.900 0.323 0.000 0.977 101 G CA -0.007 45.306 45.100 0.355 0.000 0.641 101 G HN 0.572 nan 8.290 nan 0.000 0.533 102 K N 0.776 121.371 120.400 0.324 0.000 2.290 102 K HA 0.363 4.683 4.320 0.001 0.000 0.250 102 K C 1.034 177.688 176.600 0.091 0.000 1.092 102 K CA -0.495 55.881 56.287 0.148 0.000 1.006 102 K CB 0.844 33.408 32.500 0.107 0.000 1.549 102 K HN 0.215 nan 8.250 nan 0.000 0.436 103 K N 1.276 121.492 120.400 -0.306 0.000 2.442 103 K HA -0.138 4.182 4.320 0.001 0.000 0.198 103 K C 0.740 177.203 176.600 -0.228 0.000 1.042 103 K CA 1.052 56.993 56.287 -0.576 0.000 0.958 103 K CB 0.188 32.100 32.500 -0.981 0.000 0.766 103 K HN 0.377 nan 8.250 nan 0.000 0.474 104 E N 1.154 121.272 120.200 -0.136 0.000 2.204 104 E HA -0.125 4.225 4.350 0.001 0.000 0.195 104 E C 1.550 178.121 176.600 -0.048 0.000 0.990 104 E CA 0.691 57.039 56.400 -0.086 0.000 0.821 104 E CB -0.251 29.412 29.700 -0.061 0.000 0.750 104 E HN 0.224 nan 8.360 nan 0.000 0.477 105 L N 0.351 121.566 121.223 -0.013 0.000 2.353 105 L HA -0.117 4.224 4.340 0.001 0.000 0.220 105 L C 1.843 178.699 176.870 -0.023 0.000 1.133 105 L CA 0.694 55.531 54.840 -0.004 0.000 0.798 105 L CB -0.330 41.744 42.059 0.024 0.000 0.922 105 L HN 0.238 nan 8.230 nan 0.000 0.445 106 L N -0.811 120.393 121.223 -0.031 0.000 2.465 106 L HA -0.117 4.223 4.340 0.001 0.000 0.224 106 L C 1.347 178.174 176.870 -0.072 0.000 1.145 106 L CA 0.604 55.409 54.840 -0.058 0.000 0.834 106 L CB -0.375 41.645 42.059 -0.064 0.000 0.944 106 L HN 0.275 nan 8.230 nan 0.000 0.451 107 D N -0.863 119.498 120.400 -0.065 0.000 2.339 107 D HA -0.037 4.603 4.640 0.001 0.000 0.217 107 D C 1.957 178.226 176.300 -0.050 0.000 1.050 107 D CA 1.036 54.999 54.000 -0.062 0.000 0.856 107 D CB 0.398 41.160 40.800 -0.063 0.000 0.922 107 D HN 0.356 nan 8.370 nan 0.000 0.518 108 T N -2.473 112.056 114.554 -0.042 0.000 3.081 108 T HA 0.054 4.404 4.350 0.001 0.000 0.250 108 T C 1.098 175.782 174.700 -0.026 0.000 1.100 108 T CA -0.312 61.769 62.100 -0.032 0.000 1.038 108 T CB -0.302 68.552 68.868 -0.024 0.000 0.962 108 T HN -0.040 nan 8.240 nan 0.000 0.516 109 C N 3.648 122.931 119.300 -0.029 0.000 2.373 109 C HA 0.457 4.917 4.460 0.001 0.000 0.354 109 C C -1.055 173.921 174.990 -0.023 0.000 1.249 109 C CA -1.578 57.440 59.018 -0.000 0.000 1.784 109 C CB 0.726 28.464 27.740 -0.003 0.000 2.408 109 C HN 0.381 nan 8.230 nan 0.000 0.542 110 P HA -0.001 nan 4.420 nan 0.000 0.233 110 P C 0.066 177.126 177.300 -0.399 0.000 1.167 110 P CA 1.207 64.164 63.100 -0.238 0.000 0.770 110 P CB 0.040 31.547 31.700 -0.322 0.000 0.837 111 Y N -1.886 118.393 120.300 -0.036 0.000 2.462 111 Y HA 0.373 4.924 4.550 0.000 0.000 0.253 111 Y C 1.728 177.603 175.900 -0.042 0.000 1.095 111 Y CA 0.208 58.293 58.100 -0.026 0.000 1.283 111 Y CB -0.497 37.955 38.460 -0.014 0.000 1.138 111 Y HN -0.132 nan 8.280 nan 0.000 0.522 112 G N 1.359 110.188 108.800 0.049 0.000 2.338 112 G HA2 -0.274 3.686 3.960 0.001 0.000 0.296 112 G HA3 -0.274 3.686 3.960 0.001 0.000 0.296 112 G C 0.817 175.671 174.900 -0.076 0.000 1.040 112 G CA 0.695 45.765 45.100 -0.049 0.000 1.004 112 G HN 0.569 nan 8.290 nan 0.000 0.509 113 V N -2.383 117.520 119.914 -0.019 0.000 3.354 113 V HA 0.478 4.599 4.120 0.001 0.000 0.258 113 V C 1.552 177.639 176.094 -0.012 0.000 1.159 113 V CA 1.401 63.720 62.300 0.031 0.000 1.125 113 V CB -0.351 31.507 31.823 0.058 0.000 0.774 113 V HN 0.771 nan 8.190 nan 0.000 0.464 114 M N 0.186 119.692 119.600 -0.156 0.000 2.314 114 M HA 0.650 5.130 4.480 0.001 0.000 0.342 114 M C -1.079 175.028 176.300 -0.322 0.000 1.171 114 M CA -0.450 54.763 55.300 -0.145 0.000 1.098 114 M CB 0.970 33.492 32.600 -0.131 0.000 1.559 114 M HN 0.061 nan 8.290 nan 0.000 0.459 115 Y N 0.355 120.561 120.300 -0.156 0.000 2.562 115 Y HA 0.464 5.015 4.550 0.000 0.000 0.343 115 Y C -0.991 174.885 175.900 -0.040 0.000 1.025 115 Y CA -0.950 57.015 58.100 -0.225 0.000 1.082 115 Y CB 1.457 39.419 38.460 -0.830 0.000 1.264 115 Y HN 0.745 nan 8.280 nan 0.000 0.478 116 W N 4.488 125.812 121.300 0.040 0.000 2.291 116 W HA 0.263 4.923 4.660 0.000 0.000 0.312 116 W C -0.778 175.926 176.519 0.309 0.000 1.061 116 W CA -0.671 56.753 57.345 0.131 0.000 1.296 116 W CB 1.040 30.552 29.460 0.086 0.000 1.223 116 W HN 0.540 nan 8.180 nan 0.000 0.421 117 N N 5.039 123.643 118.700 -0.160 0.000 2.402 117 N HA -0.072 4.668 4.740 0.001 0.000 0.252 117 N C 1.096 176.294 175.510 -0.520 0.000 1.118 117 N CA 0.499 53.483 53.050 -0.111 0.000 0.945 117 N CB 0.911 39.368 38.487 -0.050 0.000 1.147 117 N HN 0.462 nan 8.380 nan 0.000 0.495 118 E N 2.985 123.049 120.200 -0.227 0.000 2.021 118 E HA -0.262 4.089 4.350 0.001 0.000 0.200 118 E C 1.110 177.633 176.600 -0.129 0.000 1.015 118 E CA 1.323 57.657 56.400 -0.109 0.000 0.824 118 E CB -0.189 29.558 29.700 0.079 0.000 0.762 118 E HN 0.766 nan 8.360 nan 0.000 0.454 119 E N 0.390 120.537 120.200 -0.089 0.000 2.118 119 E HA -0.202 4.148 4.350 0.001 0.000 0.195 119 E C 1.685 178.222 176.600 -0.104 0.000 0.992 119 E CA 1.074 57.431 56.400 -0.071 0.000 0.804 119 E CB 0.186 29.851 29.700 -0.057 0.000 0.741 119 E HN 0.115 nan 8.360 nan 0.000 0.458 120 E N 0.448 120.552 120.200 -0.160 0.000 2.371 120 E HA -0.056 4.295 4.350 0.001 0.000 0.194 120 E C 0.141 176.590 176.600 -0.251 0.000 1.012 120 E CA 0.136 56.436 56.400 -0.167 0.000 0.860 120 E CB -0.063 29.550 29.700 -0.144 0.000 0.811 120 E HN 0.270 nan 8.360 nan 0.000 0.502 121 N N 0.299 118.750 118.700 -0.415 0.000 2.714 121 N HA -0.180 4.561 4.740 0.001 0.000 0.253 121 N C -0.788 174.308 175.510 -0.692 0.000 1.024 121 N CA 0.810 53.544 53.050 -0.527 0.000 0.726 121 N CB -1.238 37.205 38.487 -0.072 0.000 0.908 121 N HN 0.099 nan 8.380 nan 0.000 0.542 122 V N -1.260 118.029 119.914 -1.042 0.000 3.204 122 V HA 0.753 4.873 4.120 0.001 0.000 0.298 122 V C -1.128 174.731 176.094 -0.392 0.000 1.328 122 V CA -0.389 61.606 62.300 -0.508 0.000 1.035 122 V CB 2.153 33.862 31.823 -0.190 0.000 1.095 122 V HN 0.335 nan 8.190 nan 0.000 0.442 123 A N 4.256 127.097 122.820 0.035 0.000 2.331 123 A HA 0.818 5.138 4.320 0.001 0.000 0.283 123 A C -0.346 177.225 177.584 -0.022 0.000 1.142 123 A CA -0.290 51.825 52.037 0.130 0.000 0.812 123 A CB 0.582 19.706 19.000 0.206 0.000 1.074 123 A HN 0.852 nan 8.150 nan 0.000 0.497 124 Q N 0.639 120.409 119.800 -0.051 0.000 2.433 124 Q HA 0.652 4.993 4.340 0.001 0.000 0.279 124 Q C -0.771 174.929 176.000 -0.501 0.000 1.105 124 Q CA -0.927 54.730 55.803 -0.242 0.000 0.815 124 Q CB 2.582 31.295 28.738 -0.041 0.000 1.403 124 Q HN 0.872 nan 8.270 nan 0.000 0.435 125 K N -1.711 118.080 120.400 -1.016 0.000 2.522 125 K HA 0.420 4.741 4.320 0.001 0.000 0.270 125 K C -1.304 174.582 176.600 -1.191 0.000 0.926 125 K CA -0.744 54.914 56.287 -1.047 0.000 0.730 125 K CB 0.076 32.321 32.500 -0.425 0.000 1.418 125 K HN 0.559 nan 8.250 nan 0.000 0.337 126 C N 1.646 120.663 119.300 -0.473 0.000 2.653 126 C HA 0.406 4.866 4.460 0.001 0.000 0.421 126 C C 1.385 176.313 174.990 -0.103 0.000 1.334 126 C CA 0.934 59.878 59.018 -0.124 0.000 1.885 126 C CB -0.490 27.310 27.740 0.099 0.000 2.645 126 C HN 0.781 nan 8.230 nan 0.000 0.601 127 T N 2.294 116.846 114.554 -0.002 0.000 3.043 127 T HA 0.144 4.495 4.350 0.001 0.000 0.272 127 T C 0.919 175.656 174.700 0.061 0.000 0.990 127 T CA 0.274 62.404 62.100 0.049 0.000 0.897 127 T CB -0.284 68.583 68.868 -0.002 0.000 1.111 127 T HN 0.953 nan 8.240 nan 0.000 0.529 128 M N 1.131 120.747 119.600 0.027 0.000 2.751 128 M HA -0.243 4.237 4.480 0.001 0.000 0.199 128 M C 0.062 176.233 176.300 -0.215 0.000 0.550 128 M CA 0.508 55.716 55.300 -0.153 0.000 0.640 128 M CB -2.216 30.172 32.600 -0.354 0.000 2.351 128 M HN 0.696 nan 8.290 nan 0.000 0.613 129 C N -1.106 118.141 119.300 -0.089 0.000 3.592 129 C HA -0.189 4.271 4.460 0.001 0.000 0.281 129 C C 2.022 176.792 174.990 -0.366 0.000 1.400 129 C CA 0.512 59.435 59.018 -0.158 0.000 2.104 129 C CB -3.158 24.300 27.740 -0.469 0.000 1.369 129 C HN 0.915 nan 8.230 nan 0.000 0.597 130 A N 1.259 123.976 122.820 -0.172 0.000 1.986 130 A HA -0.244 4.076 4.320 0.001 0.000 0.220 130 A C 2.096 179.467 177.584 -0.355 0.000 1.171 130 A CA 2.181 54.126 52.037 -0.154 0.000 0.640 130 A CB -0.635 18.468 19.000 0.171 0.000 0.811 130 A HN 1.070 nan 8.150 nan 0.000 0.451 131 H N -0.655 117.830 119.070 -0.976 0.000 2.421 131 H HA -0.021 4.535 4.556 0.001 0.000 0.298 131 H C 1.777 176.676 175.328 -0.715 0.000 1.087 131 H CA 1.572 56.905 56.048 -1.192 0.000 1.330 131 H CB -0.805 28.067 29.762 -1.483 0.000 1.388 131 H HN 0.475 nan 8.280 nan 0.000 0.526 132 L N 0.182 120.594 121.223 -1.352 0.000 2.127 132 L HA -0.008 4.332 4.340 0.001 0.000 0.203 132 L C 2.841 179.386 176.870 -0.541 0.000 1.080 132 L CA 0.409 54.563 54.840 -1.143 0.000 0.768 132 L CB -0.180 40.892 42.059 -1.644 0.000 0.924 132 L HN 0.147 nan 8.230 nan 0.000 0.444 133 L N -0.514 120.451 121.223 -0.430 0.000 2.201 133 L HA -0.163 4.177 4.340 0.001 0.000 0.212 133 L C 1.344 178.204 176.870 -0.017 0.000 1.105 133 L CA 0.767 55.514 54.840 -0.155 0.000 0.775 133 L CB -0.449 41.441 42.059 -0.282 0.000 0.913 133 L HN 0.249 nan 8.230 nan 0.000 0.440 134 D N -0.420 119.946 120.400 -0.057 0.000 2.336 134 D HA -0.004 4.636 4.640 0.001 0.000 0.229 134 D C 0.207 176.532 176.300 0.041 0.000 1.061 134 D CA 0.619 54.651 54.000 0.054 0.000 0.875 134 D CB 0.067 40.948 40.800 0.135 0.000 0.904 134 D HN 0.195 nan 8.370 nan 0.000 0.525 135 D N 0.506 120.905 120.400 -0.001 0.000 2.502 135 D HA 0.069 4.709 4.640 0.001 0.000 0.249 135 D C 0.911 177.254 176.300 0.072 0.000 1.092 135 D CA -0.341 53.674 54.000 0.025 0.000 0.839 135 D CB 1.773 42.556 40.800 -0.028 0.000 1.264 135 D HN -0.269 nan 8.370 nan 0.000 0.511 136 E N 1.359 121.599 120.200 0.066 0.000 2.106 136 E HA -0.081 4.269 4.350 0.001 0.000 0.192 136 E C 1.691 178.322 176.600 0.053 0.000 0.984 136 E CA 0.654 57.089 56.400 0.059 0.000 0.806 136 E CB 0.079 29.805 29.700 0.044 0.000 0.750 136 E HN 0.385 nan 8.360 nan 0.000 0.458 137 S N 0.464 116.200 115.700 0.061 0.000 2.402 137 S HA -0.167 4.303 4.470 0.001 0.000 0.233 137 S C 0.694 175.340 174.600 0.076 0.000 1.030 137 S CA 0.477 58.712 58.200 0.057 0.000 1.003 137 S CB -0.304 62.937 63.200 0.069 0.000 0.813 137 S HN 0.454 nan 8.310 nan 0.000 0.477 138 W N 2.892 124.124 121.300 -0.113 0.000 2.351 138 W HA 0.374 5.035 4.660 0.000 0.000 0.421 138 W C 1.130 177.566 176.519 -0.138 0.000 1.000 138 W CA -0.549 56.698 57.345 -0.164 0.000 1.610 138 W CB -0.246 29.072 29.460 -0.237 0.000 1.700 138 W HN 0.259 nan 8.180 nan 0.000 0.351 139 A N 6.464 129.016 122.820 -0.446 0.000 1.917 139 A HA -0.216 4.104 4.320 0.001 0.000 0.219 139 A C -0.283 176.966 177.584 -0.557 0.000 1.182 139 A CA 1.590 53.383 52.037 -0.406 0.000 0.633 139 A CB -1.743 17.059 19.000 -0.329 0.000 0.819 139 A HN 0.466 nan 8.150 nan 0.000 0.448 140 P HA -0.155 nan 4.420 nan 0.000 0.218 140 P C 0.020 177.085 177.300 -0.392 0.000 1.146 140 P CA 1.186 63.764 63.100 -0.871 0.000 0.813 140 P CB -0.205 30.529 31.700 -1.610 0.000 0.778 141 K N -0.970 119.249 120.400 -0.301 0.000 3.078 141 K HA -0.204 4.116 4.320 0.001 0.000 0.261 141 K C 0.257 177.004 176.600 0.244 0.000 0.947 141 K CA 0.709 57.086 56.287 0.150 0.000 0.702 141 K CB -1.879 30.693 32.500 0.121 0.000 1.318 141 K HN 0.429 nan 8.250 nan 0.000 0.473 142 M N -4.029 115.685 119.600 0.191 0.000 2.603 142 M HA 0.494 4.974 4.480 0.001 0.000 0.275 142 M C -3.091 173.032 176.300 -0.295 0.000 1.226 142 M CA -2.477 52.700 55.300 -0.205 0.000 0.870 142 M CB 2.152 34.736 32.600 -0.027 0.000 1.716 142 M HN -0.355 nan 8.290 nan 0.000 0.482 143 P HA 0.138 nan 4.420 nan 0.000 0.270 143 P C 0.102 177.227 177.300 -0.292 0.000 1.221 143 P CA -0.303 62.465 63.100 -0.553 0.000 0.788 143 P CB 0.468 31.791 31.700 -0.627 0.000 0.904 144 R N 0.852 121.187 120.500 -0.276 0.000 2.070 144 R HA -0.104 4.236 4.340 0.001 0.000 0.233 144 R C 2.153 178.376 176.300 -0.128 0.000 1.137 144 R CA 1.956 57.968 56.100 -0.147 0.000 0.945 144 R CB -1.967 28.207 30.300 -0.209 0.000 0.845 144 R HN 0.626 nan 8.270 nan 0.000 0.430 145 C N 0.114 119.279 119.300 -0.224 0.000 2.413 145 C HA 0.079 4.539 4.460 0.001 0.000 0.277 145 C C 2.793 177.468 174.990 -0.526 0.000 1.265 145 C CA 0.161 58.998 59.018 -0.301 0.000 1.752 145 C CB -1.421 26.136 27.740 -0.305 0.000 1.998 145 C HN 0.436 nan 8.230 nan 0.000 0.489 146 A N 0.212 122.637 122.820 -0.658 0.000 1.902 146 A HA -0.227 4.093 4.320 0.001 0.000 0.217 146 A C 2.311 179.825 177.584 -0.117 0.000 1.181 146 A CA 1.840 53.558 52.037 -0.531 0.000 0.623 146 A CB -1.196 17.614 19.000 -0.317 0.000 0.818 146 A HN 0.839 nan 8.150 nan 0.000 0.443 147 H N -0.740 118.238 119.070 -0.154 0.000 2.428 147 H HA -0.037 4.520 4.556 0.001 0.000 0.296 147 H C 1.313 176.602 175.328 -0.064 0.000 1.062 147 H CA 1.377 57.388 56.048 -0.062 0.000 1.350 147 H CB 0.100 29.880 29.762 0.029 0.000 1.403 147 H HN 0.410 nan 8.280 nan 0.000 0.533 148 N N 0.098 118.734 118.700 -0.106 0.000 2.515 148 N HA -0.044 4.697 4.740 0.001 0.000 0.185 148 N C 0.119 175.555 175.510 -0.123 0.000 1.109 148 N CA 0.020 52.992 53.050 -0.130 0.000 0.903 148 N CB -0.252 38.200 38.487 -0.060 0.000 0.969 148 N HN 0.157 nan 8.380 nan 0.000 0.450 149 C N -0.451 118.797 119.300 -0.085 0.000 2.657 149 C HA 0.331 4.791 4.460 0.001 0.000 0.420 149 C C 1.819 176.672 174.990 -0.228 0.000 1.323 149 C CA 0.030 59.016 59.018 -0.053 0.000 1.894 149 C CB 0.001 27.785 27.740 0.074 0.000 2.681 149 C HN 0.552 nan 8.230 nan 0.000 0.613 150 G N 1.507 110.174 108.800 -0.222 0.000 3.274 150 G HA2 0.122 4.082 3.960 0.001 0.000 0.250 150 G HA3 0.122 4.082 3.960 0.001 0.000 0.250 150 G C 0.852 175.556 174.900 -0.328 0.000 1.024 150 G CA 0.083 44.996 45.100 -0.311 0.000 0.840 150 G HN 0.679 nan 8.290 nan 0.000 0.522 151 S N 0.591 116.155 115.700 -0.225 0.000 2.593 151 S HA 0.251 4.721 4.470 0.001 0.000 0.236 151 S C 0.279 174.983 174.600 0.173 0.000 0.991 151 S CA -0.701 57.509 58.200 0.016 0.000 0.963 151 S CB -0.171 63.055 63.200 0.043 0.000 0.865 151 S HN 0.362 nan 8.310 nan 0.000 0.488 152 F N 0.201 120.178 119.950 0.044 0.000 3.027 152 F HA -0.224 4.304 4.527 0.001 0.000 0.276 152 F C 1.094 176.908 175.800 0.024 0.000 0.967 152 F CA -0.176 57.854 58.000 0.049 0.000 0.929 152 F CB -2.369 36.653 39.000 0.036 0.000 0.873 152 F HN 0.087 nan 8.300 nan 0.000 0.787 153 V N -1.884 118.067 119.914 0.062 0.000 2.500 153 V HA -0.098 4.022 4.120 0.001 0.000 0.243 153 V C 1.095 177.077 176.094 -0.186 0.000 1.039 153 V CA 1.149 63.378 62.300 -0.118 0.000 1.053 153 V CB -0.194 31.420 31.823 -0.348 0.000 0.695 153 V HN 0.321 nan 8.190 nan 0.000 0.463 154 Y N 0.333 120.685 120.300 0.087 0.000 2.307 154 Y HA 0.505 5.055 4.550 0.000 0.000 0.324 154 Y C 0.526 176.507 175.900 0.134 0.000 1.238 154 Y CA -0.555 57.607 58.100 0.103 0.000 1.280 154 Y CB 0.650 39.167 38.460 0.095 0.000 1.248 154 Y HN 0.088 nan 8.280 nan 0.000 0.508 155 E N 2.578 122.970 120.200 0.320 0.000 2.923 155 E HA 0.193 4.544 4.350 0.001 0.000 0.266 155 E C -1.878 174.896 176.600 0.291 0.000 1.157 155 E CA -0.432 56.118 56.400 0.249 0.000 0.795 155 E CB 0.325 30.117 29.700 0.154 0.000 1.454 155 E HN 0.510 nan 8.360 nan 0.000 0.386 156 F N 5.067 125.116 119.950 0.165 0.000 2.438 156 F HA 0.401 4.928 4.527 0.001 0.000 0.356 156 F C -0.883 175.013 175.800 0.160 0.000 1.099 156 F CA -0.234 57.863 58.000 0.161 0.000 1.185 156 F CB 0.355 39.435 39.000 0.134 0.000 1.115 156 F HN 0.394 nan 8.300 nan 0.000 0.526 157 L N 2.845 123.850 121.223 -0.364 0.000 2.502 157 L HA 0.651 4.992 4.340 0.001 0.000 0.253 157 L C -1.543 175.145 176.870 -0.302 0.000 1.070 157 L CA -1.369 53.335 54.840 -0.226 0.000 0.871 157 L CB 1.867 43.884 42.059 -0.069 0.000 1.487 157 L HN 0.484 nan 8.230 nan 0.000 0.408 158 K N 0.037 120.321 120.400 -0.192 0.000 2.690 158 K HA 0.666 4.987 4.320 0.001 0.000 0.243 158 K C -1.322 175.204 176.600 -0.123 0.000 0.982 158 K CA -0.063 56.074 56.287 -0.250 0.000 0.955 158 K CB 1.414 33.601 32.500 -0.521 0.000 1.185 158 K HN 1.020 nan 8.250 nan 0.000 0.467 159 T N 0.368 114.915 114.554 -0.011 0.000 2.654 159 T HA 0.432 4.782 4.350 0.001 0.000 0.289 159 T C -0.778 173.940 174.700 0.030 0.000 1.062 159 T CA -0.353 61.725 62.100 -0.037 0.000 1.041 159 T CB 1.203 70.014 68.868 -0.096 0.000 1.417 159 T HN 0.569 nan 8.240 nan 0.000 0.510 160 T N 0.710 115.252 114.554 -0.021 0.000 2.904 160 T HA 0.432 4.782 4.350 0.001 0.000 0.290 160 T C -1.962 172.720 174.700 -0.029 0.000 1.018 160 T CA -1.285 60.821 62.100 0.010 0.000 1.075 160 T CB 0.768 69.629 68.868 -0.011 0.000 0.986 160 T HN 0.308 nan 8.240 nan 0.000 0.523 161 P HA -0.065 nan 4.420 nan 0.000 0.218 161 P C 1.227 178.488 177.300 -0.066 0.000 1.148 161 P CA 0.895 64.008 63.100 0.021 0.000 0.822 161 P CB 0.079 31.847 31.700 0.113 0.000 0.784 162 E N -0.443 119.731 120.200 -0.044 0.000 2.077 162 E HA -0.149 4.202 4.350 0.001 0.000 0.193 162 E C 2.111 178.655 176.600 -0.093 0.000 0.989 162 E CA 1.609 57.977 56.400 -0.052 0.000 0.800 162 E CB -1.113 28.568 29.700 -0.033 0.000 0.746 162 E HN 0.151 nan 8.360 nan 0.000 0.452 163 A N 0.302 123.050 122.820 -0.119 0.000 1.855 163 A HA -0.159 4.162 4.320 0.001 0.000 0.215 163 A C 2.178 179.622 177.584 -0.233 0.000 1.191 163 A CA 1.759 53.706 52.037 -0.150 0.000 0.613 163 A CB -0.533 18.384 19.000 -0.139 0.000 0.829 163 A HN 0.263 nan 8.150 nan 0.000 0.442 164 M N 0.426 119.802 119.600 -0.374 0.000 2.080 164 M HA -0.072 4.409 4.480 0.001 0.000 0.260 164 M C 2.156 178.218 176.300 -0.396 0.000 1.068 164 M CA 1.850 56.815 55.300 -0.557 0.000 1.109 164 M CB -0.675 31.248 32.600 -1.128 0.000 1.342 164 M HN 0.384 nan 8.290 nan 0.000 0.405 165 A N -0.270 122.393 122.820 -0.261 0.000 1.940 165 A HA -0.254 4.066 4.320 0.001 0.000 0.219 165 A C 2.271 179.772 177.584 -0.138 0.000 1.176 165 A CA 2.216 54.159 52.037 -0.157 0.000 0.631 165 A CB -0.901 18.056 19.000 -0.071 0.000 0.814 165 A HN 0.645 nan 8.150 nan 0.000 0.446 166 K N -0.187 120.133 120.400 -0.133 0.000 2.025 166 K HA -0.157 4.163 4.320 0.001 0.000 0.207 166 K C 2.181 178.712 176.600 -0.114 0.000 1.049 166 K CA 1.648 57.875 56.287 -0.100 0.000 0.933 166 K CB -0.220 32.228 32.500 -0.086 0.000 0.714 166 K HN 0.422 nan 8.250 nan 0.000 0.438 167 K N 0.539 120.843 120.400 -0.160 0.000 2.063 167 K HA -0.121 4.199 4.320 0.001 0.000 0.208 167 K C 1.890 178.393 176.600 -0.162 0.000 1.048 167 K CA 1.443 57.635 56.287 -0.158 0.000 0.928 167 K CB 0.004 32.381 32.500 -0.204 0.000 0.713 167 K HN 0.022 nan 8.250 nan 0.000 0.442 168 V N 1.477 121.253 119.914 -0.230 0.000 2.332 168 V HA -0.261 3.859 4.120 0.001 0.000 0.248 168 V C 2.343 178.388 176.094 -0.082 0.000 1.055 168 V CA 2.314 64.488 62.300 -0.210 0.000 1.038 168 V CB -0.509 31.152 31.823 -0.271 0.000 0.651 168 V HN 0.505 nan 8.190 nan 0.000 0.450 169 E N 0.111 120.271 120.200 -0.066 0.000 2.072 169 E HA -0.219 4.131 4.350 0.001 0.000 0.190 169 E C 2.155 178.745 176.600 -0.016 0.000 0.982 169 E CA 1.382 57.767 56.400 -0.025 0.000 0.803 169 E CB -0.090 29.596 29.700 -0.023 0.000 0.755 169 E HN 0.713 nan 8.360 nan 0.000 0.453 170 E N 0.252 120.434 120.200 -0.030 0.000 2.072 170 E HA -0.152 4.198 4.350 0.001 0.000 0.191 170 E C 1.235 177.833 176.600 -0.004 0.000 0.985 170 E CA 1.081 57.471 56.400 -0.017 0.000 0.801 170 E CB 0.056 29.740 29.700 -0.027 0.000 0.750 170 E HN 0.349 nan 8.360 nan 0.000 0.452 171 E N -0.071 120.122 120.200 -0.011 0.000 2.451 171 E HA 0.142 4.492 4.350 0.001 0.000 0.194 171 E C 0.225 176.847 176.600 0.037 0.000 1.027 171 E CA -0.022 56.385 56.400 0.010 0.000 0.914 171 E CB 0.796 30.494 29.700 -0.003 0.000 1.054 171 E HN 0.257 nan 8.360 nan 0.000 0.461 172 G N 2.268 111.091 108.800 0.037 0.000 2.412 172 G HA2 -0.299 3.661 3.960 0.001 0.000 0.297 172 G HA3 -0.299 3.661 3.960 0.001 0.000 0.297 172 G C 0.145 175.106 174.900 0.101 0.000 0.965 172 G CA 0.243 45.385 45.100 0.070 0.000 1.134 172 G HN 0.225 nan 8.290 nan 0.000 0.511 173 L N -0.759 120.511 121.223 0.079 0.000 2.453 173 L HA 0.584 4.925 4.340 0.001 0.000 0.261 173 L C 0.849 177.866 176.870 0.246 0.000 1.179 173 L CA -0.095 54.830 54.840 0.142 0.000 0.813 173 L CB 0.752 42.830 42.059 0.032 0.000 1.110 173 L HN 0.427 nan 8.230 nan 0.000 0.466 174 E N 0.158 120.561 120.200 0.337 0.000 2.456 174 E HA 0.652 5.003 4.350 0.001 0.000 0.276 174 E C -1.517 175.290 176.600 0.345 0.000 0.981 174 E CA -0.774 55.820 56.400 0.323 0.000 0.814 174 E CB 2.739 32.587 29.700 0.247 0.000 1.382 174 E HN 0.355 nan 8.360 nan 0.000 0.459 175 V N -2.005 118.056 119.914 0.244 0.000 3.102 175 V HA 0.610 4.730 4.120 0.001 0.000 0.312 175 V C -0.399 175.815 176.094 0.200 0.000 1.135 175 V CA -1.056 61.364 62.300 0.201 0.000 1.022 175 V CB 1.317 33.156 31.823 0.026 0.000 1.056 175 V HN 0.605 nan 8.190 nan 0.000 0.436 176 I N 1.554 122.257 120.570 0.221 0.000 2.519 176 I HA 0.329 4.499 4.170 0.001 0.000 0.287 176 I C 0.743 177.019 176.117 0.264 0.000 1.047 176 I CA -0.437 60.984 61.300 0.202 0.000 1.381 176 I CB 0.843 38.977 38.000 0.223 0.000 1.417 176 I HN 0.830 nan 8.210 nan 0.000 0.540 177 K N 3.324 123.808 120.400 0.139 0.000 3.278 177 K HA -0.186 4.135 4.320 0.001 0.000 0.270 177 K C -2.093 174.557 176.600 0.083 0.000 0.955 177 K CA -0.187 56.131 56.287 0.052 0.000 0.723 177 K CB -1.134 31.295 32.500 -0.118 0.000 1.382 177 K HN 0.484 nan 8.250 nan 0.000 0.461 178 P HA -0.257 nan 4.420 nan 0.000 0.216 178 P C 1.317 178.657 177.300 0.067 0.000 1.150 178 P CA 1.339 64.497 63.100 0.097 0.000 0.837 178 P CB 0.061 31.820 31.700 0.098 0.000 0.786 179 E N 0.388 120.614 120.200 0.044 0.000 2.273 179 E HA -0.189 4.161 4.350 0.001 0.000 0.198 179 E C 1.728 178.337 176.600 0.015 0.000 1.002 179 E CA 1.168 57.584 56.400 0.026 0.000 0.828 179 E CB -1.350 28.357 29.700 0.012 0.000 0.747 179 E HN 0.327 nan 8.360 nan 0.000 0.491 180 L N 0.365 121.593 121.223 0.009 0.000 2.217 180 L HA 0.052 4.392 4.340 0.001 0.000 0.211 180 L C 1.598 178.487 176.870 0.032 0.000 1.107 180 L CA 0.631 55.469 54.840 -0.004 0.000 0.783 180 L CB -0.761 41.267 42.059 -0.051 0.000 0.919 180 L HN 0.335 nan 8.230 nan 0.000 0.442 181 G N 0.800 109.634 108.800 0.057 0.000 2.323 181 G HA2 -0.323 3.637 3.960 0.001 0.000 0.292 181 G HA3 -0.323 3.637 3.960 0.001 0.000 0.292 181 G C 0.815 175.758 174.900 0.072 0.000 1.040 181 G CA 0.657 45.795 45.100 0.064 0.000 0.942 181 G HN 0.451 nan 8.290 nan 0.000 0.506 182 T N -2.929 111.686 114.554 0.101 0.000 3.057 182 T HA 0.294 4.644 4.350 0.001 0.000 0.254 182 T C 1.004 175.754 174.700 0.083 0.000 1.094 182 T CA 0.831 62.994 62.100 0.105 0.000 1.088 182 T CB 0.026 69.003 68.868 0.181 0.000 0.934 182 T HN 0.832 nan 8.240 nan 0.000 0.497 183 K N 1.321 121.769 120.400 0.081 0.000 3.619 183 K HA -0.098 4.222 4.320 0.001 0.000 0.275 183 K C -2.770 173.831 176.600 0.002 0.000 0.993 183 K CA -0.143 56.178 56.287 0.057 0.000 0.787 183 K CB -1.461 31.089 32.500 0.083 0.000 1.431 183 K HN 0.386 nan 8.250 nan 0.000 0.451 184 P HA -0.086 nan 4.420 nan 0.000 0.268 184 P C 0.213 177.380 177.300 -0.221 0.000 1.208 184 P CA 0.030 63.034 63.100 -0.159 0.000 0.777 184 P CB 0.459 32.019 31.700 -0.234 0.000 0.875 185 R N 0.430 120.860 120.500 -0.117 0.000 2.466 185 R HA 0.275 4.615 4.340 0.001 0.000 0.279 185 R C -0.787 175.527 176.300 0.023 0.000 0.976 185 R CA -0.116 55.984 56.100 -0.000 0.000 1.081 185 R CB -0.205 30.047 30.300 -0.080 0.000 1.215 185 R HN 0.121 nan 8.270 nan 0.000 0.546 186 V N 2.481 122.290 119.914 -0.176 0.000 2.326 186 V HA 0.321 4.441 4.120 0.001 0.000 0.281 186 V C -1.013 174.874 176.094 -0.344 0.000 1.015 186 V CA -0.792 61.427 62.300 -0.134 0.000 0.823 186 V CB 0.418 32.178 31.823 -0.105 0.000 1.009 186 V HN 0.128 nan 8.190 nan 0.000 0.436 187 Y N 3.658 123.868 120.300 -0.150 0.000 2.458 187 Y HA 0.648 5.198 4.550 0.001 0.000 0.322 187 Y C -0.391 175.259 175.900 -0.417 0.000 1.259 187 Y CA -0.797 57.221 58.100 -0.136 0.000 1.302 187 Y CB 1.180 39.637 38.460 -0.004 0.000 1.314 187 Y HN 0.486 nan 8.280 nan 0.000 0.509 188 Y N 0.314 120.747 120.300 0.222 0.000 2.361 188 Y HA 0.370 4.921 4.550 0.001 0.000 0.337 188 Y C -0.278 175.693 175.900 0.118 0.000 0.965 188 Y CA -1.325 56.849 58.100 0.122 0.000 1.091 188 Y CB 1.852 40.354 38.460 0.070 0.000 1.182 188 Y HN 0.338 nan 8.280 nan 0.000 0.450 189 K N 3.155 123.678 120.400 0.206 0.000 2.183 189 K HA 0.283 4.603 4.320 0.001 0.000 0.274 189 K C -0.316 176.355 176.600 0.117 0.000 1.009 189 K CA -0.272 56.102 56.287 0.145 0.000 0.888 189 K CB 0.419 32.975 32.500 0.094 0.000 1.078 189 K HN 0.802 nan 8.250 nan 0.000 0.459 190 N N 2.983 121.748 118.700 0.109 0.000 2.738 190 N HA -0.212 4.528 4.740 0.001 0.000 0.249 190 N C 0.273 175.669 175.510 -0.191 0.000 1.047 190 N CA 0.386 53.401 53.050 -0.060 0.000 0.707 190 N CB -0.898 37.511 38.487 -0.131 0.000 0.937 190 N HN 0.529 nan 8.380 nan 0.000 0.545 191 L N 0.408 121.645 121.223 0.023 0.000 2.291 191 L HA -0.054 4.286 4.340 0.001 0.000 0.214 191 L C 2.278 179.164 176.870 0.027 0.000 1.120 191 L CA 1.423 56.287 54.840 0.040 0.000 0.799 191 L CB -0.628 41.505 42.059 0.124 0.000 0.925 191 L HN 0.454 nan 8.230 nan 0.000 0.446 192 Y N -1.508 118.868 120.300 0.126 0.000 2.298 192 Y HA -0.180 4.370 4.550 0.001 0.000 0.287 192 Y C 2.250 178.216 175.900 0.109 0.000 1.164 192 Y CA 0.976 59.141 58.100 0.109 0.000 1.229 192 Y CB -1.057 37.462 38.460 0.098 0.000 0.977 192 Y HN 0.004 nan 8.280 nan 0.000 0.538 193 R N -0.212 119.960 120.500 -0.547 0.000 2.105 193 R HA -0.160 4.180 4.340 0.001 0.000 0.239 193 R C 1.953 178.249 176.300 -0.006 0.000 1.135 193 R CA 1.663 57.603 56.100 -0.266 0.000 0.967 193 R CB -1.079 29.018 30.300 -0.339 0.000 0.861 193 R HN 0.565 nan 8.270 nan 0.000 0.442 194 F N 0.819 120.699 119.950 -0.117 0.000 2.582 194 F HA 0.089 4.616 4.527 0.001 0.000 0.290 194 F C 1.694 177.468 175.800 -0.044 0.000 1.115 194 F CA 0.585 58.535 58.000 -0.084 0.000 1.445 194 F CB 0.479 39.410 39.000 -0.116 0.000 1.126 194 F HN -0.049 nan 8.300 nan 0.000 0.574 195 E N -0.486 119.776 120.200 0.104 0.000 2.290 195 E HA 0.042 4.392 4.350 0.001 0.000 0.197 195 E C 0.557 177.182 176.600 0.041 0.000 0.948 195 E CA 0.064 56.501 56.400 0.062 0.000 0.895 195 E CB 0.325 30.103 29.700 0.129 0.000 0.865 195 E HN 0.056 nan 8.360 nan 0.000 0.486 196 K N 1.046 121.509 120.400 0.105 0.000 2.488 196 K HA 0.334 4.654 4.320 0.001 0.000 0.255 196 K C 0.244 176.888 176.600 0.072 0.000 1.036 196 K CA -0.335 56.021 56.287 0.116 0.000 0.990 196 K CB 0.383 33.006 32.500 0.206 0.000 1.304 196 K HN -0.070 nan 8.250 nan 0.000 0.505 197 N N -0.686 118.052 118.700 0.063 0.000 2.831 197 N HA 0.415 5.155 4.740 0.001 0.000 0.276 197 N C -1.079 174.463 175.510 0.052 0.000 1.416 197 N CA -0.413 52.621 53.050 -0.025 0.000 0.799 197 N CB 1.818 40.237 38.487 -0.112 0.000 1.554 197 N HN 0.489 nan 8.380 nan 0.000 0.541 198 Y N -2.765 117.521 120.300 -0.023 0.000 2.689 198 Y HA 0.772 5.323 4.550 0.000 0.000 0.333 198 Y C -1.420 174.451 175.900 -0.047 0.000 1.190 198 Y CA -1.112 56.971 58.100 -0.028 0.000 1.063 198 Y CB 0.739 39.190 38.460 -0.015 0.000 1.294 198 Y HN 0.187 nan 8.280 nan 0.000 0.466 199 V N 1.001 121.093 119.914 0.297 0.000 2.760 199 V HA 0.796 4.916 4.120 0.001 0.000 0.309 199 V C -1.193 174.951 176.094 0.084 0.000 1.077 199 V CA 0.296 62.700 62.300 0.173 0.000 0.910 199 V CB 1.734 33.661 31.823 0.174 0.000 1.008 199 V HN 1.242 nan 8.190 nan 0.000 0.424 200 T N 4.270 118.752 114.554 -0.120 0.000 2.841 200 T HA 0.962 5.313 4.350 0.001 0.000 0.296 200 T C -0.857 173.443 174.700 -0.667 0.000 1.166 200 T CA 0.262 61.985 62.100 -0.627 0.000 1.007 200 T CB 1.781 70.405 68.868 -0.408 0.000 1.253 200 T HN 2.102 nan 8.240 nan 0.000 0.511 201 A N 0.251 122.502 122.820 -0.948 0.000 2.522 201 A HA 0.741 5.062 4.320 0.001 0.000 0.291 201 A C -0.579 176.832 177.584 -0.288 0.000 1.039 201 A CA -0.316 51.451 52.037 -0.449 0.000 0.643 201 A CB 0.554 19.481 19.000 -0.121 0.000 1.310 201 A HN 1.314 nan 8.150 nan 0.000 0.436 202 G N 0.011 108.778 108.800 -0.055 0.000 2.478 202 G HA2 0.595 4.556 3.960 0.001 0.000 0.317 202 G HA3 0.595 4.556 3.960 0.001 0.000 0.317 202 G C -1.161 173.885 174.900 0.245 0.000 1.259 202 G CA -0.352 44.837 45.100 0.148 0.000 0.933 202 G HN 0.501 nan 8.290 nan 0.000 0.478 203 I N 2.182 122.877 120.570 0.207 0.000 2.315 203 I HA 0.340 4.510 4.170 0.001 0.000 0.291 203 I C 0.004 176.193 176.117 0.120 0.000 1.006 203 I CA -0.285 61.099 61.300 0.140 0.000 1.265 203 I CB 1.470 39.561 38.000 0.151 0.000 1.387 203 I HN 0.210 nan 8.210 nan 0.000 0.475 204 L N 6.818 128.056 121.223 0.026 0.000 2.333 204 L HA 0.610 4.950 4.340 0.001 0.000 0.280 204 L C -0.758 176.086 176.870 -0.043 0.000 1.004 204 L CA -0.901 53.929 54.840 -0.017 0.000 0.820 204 L CB 1.796 43.767 42.059 -0.147 0.000 1.247 204 L HN 0.168 nan 8.230 nan 0.000 0.416 205 V N 3.336 123.248 119.914 -0.003 0.000 2.357 205 V HA 0.226 4.346 4.120 0.001 0.000 0.284 205 V C 0.137 176.225 176.094 -0.011 0.000 1.018 205 V CA -0.293 61.965 62.300 -0.070 0.000 0.841 205 V CB 1.147 32.859 31.823 -0.184 0.000 0.991 205 V HN 0.911 nan 8.190 nan 0.000 0.437 206 Q N 3.558 123.338 119.800 -0.034 0.000 2.468 206 Q HA -0.240 4.100 4.340 0.001 0.000 0.289 206 Q C 1.175 177.160 176.000 -0.025 0.000 1.299 206 Q CA 0.730 56.521 55.803 -0.020 0.000 0.838 206 Q CB -1.399 27.339 28.738 -0.001 0.000 1.195 206 Q HN 1.550 nan 8.270 nan 0.000 0.456 207 G N -0.619 108.149 108.800 -0.054 0.000 2.155 207 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 207 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 207 G C -0.328 174.520 174.900 -0.087 0.000 0.983 207 G CA 0.415 45.463 45.100 -0.086 0.000 0.676 207 G HN 0.456 nan 8.290 nan 0.000 0.528 208 D N -0.754 119.622 120.400 -0.041 0.000 2.738 208 D HA 0.393 5.033 4.640 0.001 0.000 0.237 208 D C 0.534 176.858 176.300 0.040 0.000 1.123 208 D CA -0.317 53.678 54.000 -0.009 0.000 0.856 208 D CB 1.469 42.285 40.800 0.027 0.000 1.552 208 D HN 0.144 nan 8.370 nan 0.000 0.480 209 C N 2.137 121.460 119.300 0.040 0.000 2.517 209 C HA -0.003 4.457 4.460 0.001 0.000 0.403 209 C C 0.530 175.603 174.990 0.138 0.000 1.467 209 C CA -0.238 58.838 59.018 0.095 0.000 1.542 209 C CB -1.859 25.943 27.740 0.104 0.000 2.482 209 C HN 0.359 nan 8.230 nan 0.000 0.610 210 F N 3.539 123.502 119.950 0.022 0.000 2.404 210 F HA 0.356 4.884 4.527 0.000 0.000 0.354 210 F C 0.386 176.210 175.800 0.040 0.000 1.122 210 F CA -0.294 57.721 58.000 0.024 0.000 1.080 210 F CB 0.389 39.400 39.000 0.017 0.000 1.131 210 F HN 0.668 nan 8.300 nan 0.000 0.471 211 E N 3.645 123.574 120.200 -0.452 0.000 2.231 211 E HA 0.471 4.821 4.350 0.001 0.000 0.277 211 E C 0.683 177.058 176.600 -0.375 0.000 0.999 211 E CA 0.279 56.518 56.400 -0.268 0.000 0.827 211 E CB 1.194 30.791 29.700 -0.172 0.000 1.101 211 E HN 0.974 nan 8.360 nan 0.000 0.393 212 G N 2.436 111.182 108.800 -0.090 0.000 2.175 212 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 212 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 212 G C 0.268 175.258 174.900 0.150 0.000 0.982 212 G CA -0.023 45.070 45.100 -0.012 0.000 0.641 212 G HN 0.812 nan 8.290 nan 0.000 0.527 213 A N 0.292 123.282 122.820 0.284 0.000 2.511 213 A HA 0.539 4.859 4.320 0.001 0.000 0.242 213 A C 0.603 178.278 177.584 0.152 0.000 1.069 213 A CA 0.638 52.866 52.037 0.318 0.000 0.763 213 A CB 0.240 19.439 19.000 0.332 0.000 1.001 213 A HN 0.438 nan 8.150 nan 0.000 0.498 214 K N 1.712 122.177 120.400 0.109 0.000 2.262 214 K HA 0.476 4.796 4.320 0.001 0.000 0.282 214 K C -1.040 175.575 176.600 0.024 0.000 1.066 214 K CA -0.306 56.021 56.287 0.066 0.000 0.901 214 K CB 1.365 33.901 32.500 0.060 0.000 1.089 214 K HN 0.425 nan 8.250 nan 0.000 0.476 215 V N 3.247 123.165 119.914 0.006 0.000 2.628 215 V HA 0.462 4.582 4.120 0.001 0.000 0.306 215 V C -0.309 175.837 176.094 0.087 0.000 1.045 215 V CA -0.974 61.291 62.300 -0.058 0.000 0.905 215 V CB 1.884 33.471 31.823 -0.393 0.000 0.997 215 V HN 0.413 nan 8.190 nan 0.000 0.436 216 V N 4.816 124.751 119.914 0.036 0.000 2.709 216 V HA 0.535 4.655 4.120 0.001 0.000 0.308 216 V C -0.867 175.169 176.094 -0.098 0.000 1.062 216 V CA -0.612 61.669 62.300 -0.032 0.000 0.901 216 V CB 2.010 33.815 31.823 -0.030 0.000 1.003 216 V HN 0.677 nan 8.190 nan 0.000 0.425 217 L N 4.797 125.825 121.223 -0.326 0.000 2.329 217 L HA 0.725 5.065 4.340 0.001 0.000 0.279 217 L C -0.404 176.398 176.870 -0.114 0.000 1.014 217 L CA 0.112 54.793 54.840 -0.264 0.000 0.814 217 L CB 1.383 43.055 42.059 -0.645 0.000 1.257 217 L HN 0.675 nan 8.230 nan 0.000 0.424 218 K N 2.312 122.725 120.400 0.021 0.000 2.477 218 K HA 0.755 5.076 4.320 0.001 0.000 0.255 218 K C -1.337 175.305 176.600 0.070 0.000 0.952 218 K CA -0.798 55.508 56.287 0.032 0.000 0.826 218 K CB 2.204 34.705 32.500 0.000 0.000 1.331 218 K HN 0.643 nan 8.250 nan 0.000 0.437 219 S N -0.382 115.309 115.700 -0.015 0.000 2.571 219 S HA 0.652 5.123 4.470 0.001 0.000 0.284 219 S C 0.693 175.230 174.600 -0.105 0.000 1.128 219 S CA 0.098 58.211 58.200 -0.144 0.000 0.970 219 S CB 1.559 64.577 63.200 -0.304 0.000 1.039 219 S HN 0.960 nan 8.310 nan 0.000 0.485 220 G N 2.788 111.524 108.800 -0.107 0.000 4.236 220 G HA2 -0.153 3.807 3.960 0.001 0.000 0.222 220 G HA3 -0.153 3.807 3.960 0.001 0.000 0.222 220 G C 0.892 175.763 174.900 -0.048 0.000 1.354 220 G CA 0.842 45.898 45.100 -0.074 0.000 0.966 220 G HN 2.208 nan 8.290 nan 0.000 0.624 221 G N -0.517 108.258 108.800 -0.041 0.000 4.276 221 G HA2 0.353 4.313 3.960 0.001 0.000 0.178 221 G HA3 0.353 4.313 3.960 0.001 0.000 0.178 221 G C 0.239 175.124 174.900 -0.025 0.000 0.785 221 G CA 0.896 45.979 45.100 -0.028 0.000 0.853 221 G HN 1.246 nan 8.290 nan 0.000 0.428 222 K N 1.281 121.664 120.400 -0.027 0.000 2.110 222 K HA 0.658 4.979 4.320 0.001 0.000 0.263 222 K C -0.353 176.231 176.600 -0.026 0.000 0.975 222 K CA -0.668 55.605 56.287 -0.024 0.000 0.895 222 K CB 2.204 34.691 32.500 -0.023 0.000 1.060 222 K HN 0.081 nan 8.250 nan 0.000 0.448 223 E N 1.609 121.790 120.200 -0.030 0.000 2.465 223 E HA -0.053 4.297 4.350 0.001 0.000 0.260 223 E C -0.116 176.453 176.600 -0.052 0.000 0.980 223 E CA -0.213 56.159 56.400 -0.047 0.000 0.927 223 E CB 0.751 30.423 29.700 -0.048 0.000 0.934 223 E HN 0.530 nan 8.360 nan 0.000 0.459 224 V N 3.425 123.292 119.914 -0.077 0.000 3.048 224 V HA 0.352 4.473 4.120 0.001 0.000 0.241 224 V C 0.284 176.289 176.094 -0.148 0.000 1.129 224 V CA 0.911 63.170 62.300 -0.068 0.000 1.128 224 V CB 0.482 32.311 31.823 0.010 0.000 0.849 224 V HN 0.755 nan 8.190 nan 0.000 0.475 225 A N -0.191 122.456 122.820 -0.287 0.000 2.610 225 A HA 0.832 5.152 4.320 0.001 0.000 0.291 225 A C -0.785 176.537 177.584 -0.437 0.000 1.086 225 A CA 0.244 52.053 52.037 -0.380 0.000 0.677 225 A CB 1.764 20.414 19.000 -0.583 0.000 1.278 225 A HN 0.510 nan 8.150 nan 0.000 0.414 226 S N -0.805 114.793 115.700 -0.169 0.000 2.565 226 S HA 1.011 5.482 4.470 0.001 0.000 0.269 226 S C -0.498 174.269 174.600 0.277 0.000 1.153 226 S CA 0.053 58.284 58.200 0.053 0.000 0.835 226 S CB 1.188 64.396 63.200 0.014 0.000 1.122 226 S HN 2.707 nan 8.310 nan 0.000 0.462 227 A N 0.855 123.851 122.820 0.293 0.000 2.483 227 A HA 0.830 5.151 4.320 0.001 0.000 0.306 227 A C -1.973 175.688 177.584 0.128 0.000 1.137 227 A CA -0.903 51.261 52.037 0.211 0.000 0.626 227 A CB 0.789 19.937 19.000 0.247 0.000 1.352 227 A HN 0.846 nan 8.150 nan 0.000 0.508 228 E N 0.678 120.939 120.200 0.101 0.000 2.272 228 E HA 0.501 4.852 4.350 0.001 0.000 0.269 228 E C -0.769 175.887 176.600 0.094 0.000 0.877 228 E CA -0.627 55.825 56.400 0.088 0.000 0.755 228 E CB 2.038 31.783 29.700 0.074 0.000 1.192 228 E HN 0.842 nan 8.360 nan 0.000 0.422 229 T N 0.626 115.249 114.554 0.116 0.000 2.937 229 T HA 0.026 4.377 4.350 0.001 0.000 0.316 229 T C 0.424 175.172 174.700 0.079 0.000 1.079 229 T CA -0.596 61.581 62.100 0.129 0.000 1.131 229 T CB 0.196 69.172 68.868 0.179 0.000 1.000 229 T HN 0.517 nan 8.240 nan 0.000 0.549 230 N N 1.407 120.144 118.700 0.062 0.000 2.431 230 N HA 0.244 4.984 4.740 0.001 0.000 0.289 230 N C 0.798 176.323 175.510 0.025 0.000 1.277 230 N CA -1.176 51.907 53.050 0.057 0.000 0.972 230 N CB -0.276 38.234 38.487 0.038 0.000 1.143 230 N HN 0.686 nan 8.380 nan 0.000 0.578 231 F N -3.040 116.846 119.950 -0.107 0.000 2.583 231 F HA 0.251 4.778 4.527 0.001 0.000 0.297 231 F C 0.771 176.410 175.800 -0.268 0.000 1.131 231 F CA 0.170 58.033 58.000 -0.228 0.000 1.467 231 F CB -0.650 38.154 39.000 -0.327 0.000 1.097 231 F HN 0.270 nan 8.300 nan 0.000 0.586 232 F N 0.841 120.518 119.950 -0.456 0.000 2.695 232 F HA 0.392 4.920 4.527 0.001 0.000 0.303 232 F C 1.921 177.661 175.800 -0.100 0.000 1.091 232 F CA 0.306 58.111 58.000 -0.326 0.000 1.300 232 F CB 0.373 39.105 39.000 -0.447 0.000 1.071 232 F HN 0.169 nan 8.300 nan 0.000 0.578 233 G N 1.189 110.042 108.800 0.087 0.000 2.160 233 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 233 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 233 G C -0.086 174.904 174.900 0.150 0.000 1.008 233 G CA -0.074 45.112 45.100 0.144 0.000 0.724 233 G HN 0.410 nan 8.290 nan 0.000 0.514 234 E N -0.797 119.449 120.200 0.078 0.000 2.222 234 E HA 0.716 5.067 4.350 0.001 0.000 0.272 234 E C -0.101 176.497 176.600 -0.003 0.000 0.982 234 E CA -0.750 55.633 56.400 -0.027 0.000 0.842 234 E CB 1.241 30.850 29.700 -0.152 0.000 1.144 234 E HN 0.561 nan 8.360 nan 0.000 0.397 235 F N -0.894 118.945 119.950 -0.184 0.000 2.599 235 F HA 0.659 5.187 4.527 0.001 0.000 0.311 235 F C -1.003 174.549 175.800 -0.414 0.000 1.076 235 F CA -1.175 56.635 58.000 -0.318 0.000 0.937 235 F CB 1.647 40.399 39.000 -0.413 0.000 1.282 235 F HN 0.200 nan 8.300 nan 0.000 0.460 236 K N 3.411 123.555 120.400 -0.425 0.000 2.687 236 K HA 0.410 4.731 4.320 0.001 0.000 0.249 236 K C -2.324 174.138 176.600 -0.230 0.000 0.994 236 K CA -0.412 55.621 56.287 -0.423 0.000 0.913 236 K CB 0.993 33.248 32.500 -0.408 0.000 1.202 236 K HN 0.784 nan 8.250 nan 0.000 0.460 237 F N 3.340 123.354 119.950 0.108 0.000 2.375 237 F HA 0.208 4.736 4.527 0.001 0.000 0.362 237 F C 0.878 176.707 175.800 0.048 0.000 1.129 237 F CA -0.614 57.427 58.000 0.069 0.000 1.154 237 F CB 0.791 39.836 39.000 0.075 0.000 1.205 237 F HN 0.451 nan 8.300 nan 0.000 0.513 238 D N 1.952 122.454 120.400 0.170 0.000 2.549 238 D HA 0.512 5.152 4.640 0.001 0.000 0.270 238 D C 0.227 176.521 176.300 -0.010 0.000 1.181 238 D CA 0.222 54.301 54.000 0.131 0.000 1.070 238 D CB 1.798 42.665 40.800 0.112 0.000 1.154 238 D HN 0.588 nan 8.370 nan 0.000 0.602 239 A N 0.288 123.111 122.820 0.005 0.000 2.846 239 A HA -0.184 4.136 4.320 0.001 0.000 0.287 239 A C -0.371 177.221 177.584 0.013 0.000 1.469 239 A CA 0.643 52.644 52.037 -0.061 0.000 0.757 239 A CB -2.214 16.525 19.000 -0.434 0.000 1.033 239 A HN 0.360 nan 8.150 nan 0.000 0.516 240 L N 0.493 121.744 121.223 0.047 0.000 2.322 240 L HA 0.481 4.821 4.340 0.001 0.000 0.279 240 L C 0.349 177.283 176.870 0.106 0.000 1.036 240 L CA -0.998 53.862 54.840 0.035 0.000 0.807 240 L CB 1.125 43.098 42.059 -0.142 0.000 1.226 240 L HN 0.347 nan 8.230 nan 0.000 0.433 241 D N 1.035 121.549 120.400 0.190 0.000 2.423 241 D HA 0.214 4.854 4.640 0.001 0.000 0.255 241 D C -0.176 176.253 176.300 0.215 0.000 1.174 241 D CA -0.441 53.657 54.000 0.163 0.000 1.008 241 D CB 0.722 41.601 40.800 0.132 0.000 1.101 241 D HN 0.397 nan 8.370 nan 0.000 0.516 242 N N -0.397 118.383 118.700 0.133 0.000 2.371 242 N HA 0.438 5.179 4.740 0.001 0.000 0.243 242 N C 0.673 176.248 175.510 0.109 0.000 1.287 242 N CA 0.237 53.362 53.050 0.124 0.000 0.911 242 N CB 0.899 39.420 38.487 0.057 0.000 1.142 242 N HN 0.643 nan 8.380 nan 0.000 0.451 243 G N -0.485 108.364 108.800 0.081 0.000 2.353 243 G HA2 -0.074 3.887 3.960 0.001 0.000 0.424 243 G HA3 -0.074 3.887 3.960 0.001 0.000 0.424 243 G C -1.558 173.307 174.900 -0.058 0.000 1.320 243 G CA -0.815 44.252 45.100 -0.056 0.000 0.995 243 G HN 0.562 nan 8.290 nan 0.000 0.580 244 E N -0.198 119.894 120.200 -0.180 0.000 2.174 244 E HA 0.646 4.996 4.350 0.001 0.000 0.282 244 E C -0.936 175.530 176.600 -0.223 0.000 0.992 244 E CA -0.619 55.727 56.400 -0.091 0.000 0.803 244 E CB 0.695 30.360 29.700 -0.057 0.000 1.090 244 E HN 0.416 nan 8.360 nan 0.000 0.396 245 Y N 1.216 121.527 120.300 0.019 0.000 2.621 245 Y HA 0.453 5.004 4.550 0.001 0.000 0.334 245 Y C 0.135 176.051 175.900 0.027 0.000 1.074 245 Y CA -0.846 57.265 58.100 0.019 0.000 1.149 245 Y CB 2.329 40.809 38.460 0.034 0.000 1.302 245 Y HN 0.297 nan 8.280 nan 0.000 0.501 246 T N 1.595 116.267 114.554 0.196 0.000 2.848 246 T HA 0.578 4.928 4.350 0.001 0.000 0.285 246 T C -1.296 173.476 174.700 0.121 0.000 0.995 246 T CA -0.684 61.487 62.100 0.118 0.000 0.970 246 T CB 1.165 70.065 68.868 0.053 0.000 0.976 246 T HN 0.326 nan 8.240 nan 0.000 0.441 247 V N 3.363 123.354 119.914 0.128 0.000 2.417 247 V HA 0.507 4.627 4.120 0.001 0.000 0.291 247 V C -0.105 176.044 176.094 0.091 0.000 1.024 247 V CA -0.846 61.533 62.300 0.132 0.000 0.861 247 V CB 1.539 33.489 31.823 0.211 0.000 0.985 247 V HN 0.845 nan 8.190 nan 0.000 0.436 248 E N 4.741 124.971 120.200 0.051 0.000 2.210 248 E HA 0.700 5.051 4.350 0.001 0.000 0.266 248 E C -1.262 175.356 176.600 0.030 0.000 0.883 248 E CA -0.605 55.820 56.400 0.042 0.000 0.761 248 E CB 2.889 32.599 29.700 0.016 0.000 1.156 248 E HN 0.548 nan 8.360 nan 0.000 0.412 249 I N 1.549 122.165 120.570 0.076 0.000 2.689 249 I HA 0.351 4.521 4.170 0.001 0.000 0.299 249 I C -0.826 175.324 176.117 0.055 0.000 1.059 249 I CA -0.681 60.649 61.300 0.050 0.000 1.055 249 I CB 2.083 40.127 38.000 0.074 0.000 1.243 249 I HN 0.415 nan 8.210 nan 0.000 0.425 250 D N 4.772 125.190 120.400 0.030 0.000 2.616 250 D HA 0.614 5.254 4.640 0.001 0.000 0.238 250 D C -1.683 174.624 176.300 0.011 0.000 1.354 250 D CA -0.171 53.841 54.000 0.019 0.000 0.970 250 D CB 2.165 42.980 40.800 0.025 0.000 1.369 250 D HN 0.651 nan 8.370 nan 0.000 0.585 251 A N 3.364 126.140 122.820 -0.073 0.000 2.381 251 A HA 0.562 4.882 4.320 0.001 0.000 0.299 251 A C 0.193 177.600 177.584 -0.294 0.000 1.049 251 A CA -0.366 51.551 52.037 -0.200 0.000 0.715 251 A CB 1.288 19.970 19.000 -0.529 0.000 1.222 251 A HN 0.497 nan 8.150 nan 0.000 0.428 252 D N 1.003 121.324 120.400 -0.132 0.000 3.046 252 D HA -0.197 4.443 4.640 0.001 0.000 0.210 252 D C 1.203 177.479 176.300 -0.041 0.000 1.124 252 D CA 3.199 57.157 54.000 -0.070 0.000 0.986 252 D CB -1.084 39.598 40.800 -0.197 0.000 1.118 252 D HN 2.173 nan 8.370 nan 0.000 0.416 253 G N -0.651 108.131 108.800 -0.030 0.000 2.194 253 G HA2 -0.339 3.622 3.960 0.001 0.000 0.236 253 G HA3 -0.339 3.622 3.960 0.001 0.000 0.236 253 G C 0.231 175.117 174.900 -0.024 0.000 0.987 253 G CA 0.421 45.513 45.100 -0.014 0.000 0.635 253 G HN 0.436 nan 8.290 nan 0.000 0.520 254 K N 1.884 122.252 120.400 -0.053 0.000 2.285 254 K HA 0.519 4.839 4.320 0.001 0.000 0.286 254 K C 0.577 177.170 176.600 -0.013 0.000 1.072 254 K CA 0.341 56.605 56.287 -0.039 0.000 0.913 254 K CB 1.202 33.660 32.500 -0.069 0.000 1.067 254 K HN 0.415 nan 8.250 nan 0.000 0.479 255 S N 2.613 118.323 115.700 0.018 0.000 2.654 255 S HA 0.447 4.917 4.470 0.001 0.000 0.283 255 S C -0.918 173.749 174.600 0.113 0.000 1.180 255 S CA -0.742 57.486 58.200 0.047 0.000 1.021 255 S CB 0.804 64.016 63.200 0.021 0.000 1.018 255 S HN 0.623 nan 8.310 nan 0.000 0.532 256 Y N 0.755 121.044 120.300 -0.017 0.000 2.482 256 Y HA 0.530 5.081 4.550 0.001 0.000 0.334 256 Y C -0.854 175.049 175.900 0.004 0.000 1.091 256 Y CA -0.186 57.912 58.100 -0.004 0.000 1.027 256 Y CB 1.658 40.119 38.460 0.002 0.000 1.306 256 Y HN 1.188 nan 8.280 nan 0.000 0.446 257 S N 3.990 119.412 115.700 -0.464 0.000 2.588 257 S HA 0.817 5.287 4.470 0.001 0.000 0.275 257 S C -1.939 172.460 174.600 -0.334 0.000 1.130 257 S CA -0.550 57.518 58.200 -0.220 0.000 0.855 257 S CB 2.565 65.699 63.200 -0.111 0.000 1.116 257 S HN 0.751 nan 8.310 nan 0.000 0.472 258 D N 0.138 120.494 120.400 -0.072 0.000 2.648 258 D HA 0.501 5.142 4.640 0.001 0.000 0.244 258 D C -1.035 175.298 176.300 0.055 0.000 1.244 258 D CA -0.084 53.905 54.000 -0.018 0.000 0.772 258 D CB 2.108 42.959 40.800 0.085 0.000 1.379 258 D HN 0.833 nan 8.370 nan 0.000 0.428 259 T N -0.898 113.686 114.554 0.049 0.000 2.875 259 T HA 0.657 5.007 4.350 0.001 0.000 0.284 259 T C -0.543 174.215 174.700 0.097 0.000 0.995 259 T CA -0.654 61.487 62.100 0.069 0.000 1.060 259 T CB 1.273 70.165 68.868 0.039 0.000 0.967 259 T HN 0.289 nan 8.240 nan 0.000 0.476 260 V N 3.503 123.496 119.914 0.132 0.000 2.686 260 V HA 0.646 4.766 4.120 0.001 0.000 0.306 260 V C -1.077 175.116 176.094 0.166 0.000 1.065 260 V CA -0.698 61.685 62.300 0.139 0.000 0.894 260 V CB 2.102 34.020 31.823 0.159 0.000 1.004 260 V HN 0.980 nan 8.190 nan 0.000 0.424 261 V N 7.435 127.420 119.914 0.118 0.000 2.435 261 V HA 0.559 4.679 4.120 0.001 0.000 0.290 261 V C -0.334 175.824 176.094 0.106 0.000 1.030 261 V CA -0.616 61.755 62.300 0.118 0.000 0.881 261 V CB 1.732 33.593 31.823 0.063 0.000 0.983 261 V HN 0.658 nan 8.190 nan 0.000 0.445 262 I N 3.852 124.513 120.570 0.153 0.000 2.359 262 I HA 0.357 4.527 4.170 0.001 0.000 0.284 262 I C -0.362 175.796 176.117 0.068 0.000 1.018 262 I CA -0.162 61.197 61.300 0.098 0.000 1.173 262 I CB 1.119 39.208 38.000 0.149 0.000 1.326 262 I HN 0.684 nan 8.210 nan 0.000 0.462 263 D N 6.184 126.595 120.400 0.019 0.000 2.502 263 D HA 0.240 4.881 4.640 0.001 0.000 0.301 263 D C -0.073 176.217 176.300 -0.017 0.000 1.202 263 D CA -0.088 53.916 54.000 0.007 0.000 0.878 263 D CB 0.302 41.104 40.800 0.003 0.000 1.062 263 D HN 0.415 nan 8.370 nan 0.000 0.499 264 D N 1.143 121.531 120.400 -0.020 0.000 3.041 264 D HA -0.190 4.450 4.640 0.001 0.000 0.220 264 D C -0.334 175.919 176.300 -0.078 0.000 1.157 264 D CA 0.953 54.927 54.000 -0.043 0.000 0.876 264 D CB -0.641 40.136 40.800 -0.038 0.000 1.107 264 D HN 0.530 nan 8.370 nan 0.000 0.422 265 K N -0.510 119.835 120.400 -0.091 0.000 2.532 265 K HA 0.526 4.846 4.320 0.001 0.000 0.265 265 K C -0.707 175.769 176.600 -0.206 0.000 0.948 265 K CA -0.607 55.596 56.287 -0.140 0.000 0.842 265 K CB 2.147 34.581 32.500 -0.109 0.000 1.392 265 K HN -0.193 nan 8.250 nan 0.000 0.436 266 S N 0.940 116.438 115.700 -0.336 0.000 2.578 266 S HA 0.480 4.950 4.470 0.001 0.000 0.283 266 S C -0.566 173.792 174.600 -0.403 0.000 1.195 266 S CA -0.785 57.065 58.200 -0.583 0.000 1.050 266 S CB 1.334 63.760 63.200 -1.290 0.000 1.012 266 S HN 0.265 nan 8.310 nan 0.000 0.511 267 V N 2.340 122.067 119.914 -0.313 0.000 2.555 267 V HA 0.438 4.558 4.120 0.001 0.000 0.302 267 V C -0.644 175.393 176.094 -0.095 0.000 1.038 267 V CA -0.815 61.395 62.300 -0.149 0.000 0.887 267 V CB 1.983 33.769 31.823 -0.062 0.000 0.991 267 V HN 0.856 nan 8.190 nan 0.000 0.434 268 D N 3.098 123.448 120.400 -0.082 0.000 2.453 268 D HA 0.381 5.021 4.640 0.001 0.000 0.238 268 D C 0.639 176.893 176.300 -0.077 0.000 1.088 268 D CA -0.356 53.587 54.000 -0.095 0.000 0.854 268 D CB 1.358 42.083 40.800 -0.125 0.000 1.076 268 D HN 0.403 nan 8.370 nan 0.000 0.533 269 L N 3.205 124.398 121.223 -0.051 0.000 2.622 269 L HA 0.243 4.583 4.340 0.001 0.000 0.233 269 L C 1.627 178.478 176.870 -0.032 0.000 1.156 269 L CA 0.415 55.259 54.840 0.006 0.000 0.866 269 L CB -1.116 41.002 42.059 0.098 0.000 0.980 269 L HN 0.733 nan 8.230 nan 0.000 0.448 270 G N 0.295 109.018 108.800 -0.127 0.000 2.525 270 G HA2 -0.305 3.655 3.960 0.001 0.000 0.248 270 G HA3 -0.305 3.655 3.960 0.001 0.000 0.248 270 G C -0.318 174.479 174.900 -0.171 0.000 1.238 270 G CA -0.470 44.508 45.100 -0.203 0.000 0.926 270 G HN 0.080 nan 8.290 nan 0.000 0.574 271 F N 0.795 120.712 119.950 -0.054 0.000 2.390 271 F HA 0.547 5.075 4.527 0.000 0.000 0.361 271 F C 1.026 176.779 175.800 -0.080 0.000 1.124 271 F CA -0.604 57.361 58.000 -0.058 0.000 1.149 271 F CB 0.828 39.803 39.000 -0.041 0.000 1.160 271 F HN 0.223 nan 8.300 nan 0.000 0.501 272 I N 5.495 126.119 120.570 0.091 0.000 2.301 272 I HA 0.157 4.328 4.170 0.001 0.000 0.292 272 I C -0.356 175.679 176.117 -0.136 0.000 1.046 272 I CA -0.488 60.715 61.300 -0.161 0.000 1.282 272 I CB 0.749 38.516 38.000 -0.389 0.000 1.409 272 I HN 0.446 nan 8.210 nan 0.000 0.484 273 K N 7.693 128.024 120.400 -0.115 0.000 2.253 273 K HA 0.589 4.909 4.320 0.001 0.000 0.277 273 K C -0.700 175.851 176.600 -0.082 0.000 1.053 273 K CA -0.377 55.861 56.287 -0.082 0.000 0.892 273 K CB 1.374 33.849 32.500 -0.041 0.000 1.102 273 K HN 0.490 nan 8.250 nan 0.000 0.469 274 L N 0.000 121.166 121.223 -0.095 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 274 L CB 0.000 41.976 42.059 -0.139 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502