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 1ti6_1_B 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 E N 2.107 122.270 120.200 -0.062 0.000 2.392 2 E HA 0.213 4.562 4.350 -0.001 0.000 0.264 2 E C -0.780 175.715 176.600 -0.174 0.000 1.024 2 E CA 0.474 56.820 56.400 -0.090 0.000 0.903 2 E CB 0.949 30.579 29.700 -0.116 0.000 0.963 2 E HN 0.576 nan 8.360 nan 0.000 0.432 3 Q N 1.803 121.505 119.800 -0.163 0.000 2.416 3 Q HA 0.325 4.664 4.340 -0.001 0.000 0.279 3 Q C -1.256 174.447 176.000 -0.496 0.000 1.101 3 Q CA -0.868 54.735 55.803 -0.333 0.000 0.830 3 Q CB 1.634 30.175 28.738 -0.328 0.000 1.402 3 Q HN 0.527 nan 8.270 nan 0.000 0.445 4 Y N 0.210 120.245 120.300 -0.442 0.000 2.320 4 Y HA 0.396 4.945 4.550 -0.001 0.000 0.324 4 Y C -0.707 174.769 175.900 -0.706 0.000 1.190 4 Y CA -0.075 57.743 58.100 -0.470 0.000 1.215 4 Y CB 0.848 39.140 38.460 -0.281 0.000 1.221 4 Y HN 0.458 nan 8.280 nan 0.000 0.486 5 Y N 1.840 122.077 120.300 -0.104 0.000 2.571 5 Y HA 0.490 5.040 4.550 -0.001 0.000 0.341 5 Y C -0.571 175.306 175.900 -0.039 0.000 1.076 5 Y CA -1.243 56.855 58.100 -0.003 0.000 1.029 5 Y CB 2.152 40.634 38.460 0.037 0.000 1.308 5 Y HN 0.457 nan 8.280 nan 0.000 0.461 6 M N 2.538 122.310 119.600 0.287 0.000 2.393 6 M HA 0.785 5.264 4.480 -0.001 0.000 0.299 6 M C -2.290 174.143 176.300 0.222 0.000 1.103 6 M CA -0.780 54.692 55.300 0.286 0.000 0.910 6 M CB 1.597 34.400 32.600 0.338 0.000 1.659 6 M HN 0.470 nan 8.290 nan 0.000 0.445 7 V N 6.115 126.137 119.914 0.179 0.000 2.448 7 V HA 0.532 4.651 4.120 -0.001 0.000 0.295 7 V C -0.529 175.573 176.094 0.014 0.000 1.025 7 V CA -0.526 61.825 62.300 0.085 0.000 0.859 7 V CB 1.729 33.595 31.823 0.072 0.000 0.988 7 V HN 0.771 nan 8.190 nan 0.000 0.431 8 I N 3.576 124.061 120.570 -0.142 0.000 2.362 8 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 8 I C -0.533 175.550 176.117 -0.056 0.000 0.994 8 I CA -0.390 60.786 61.300 -0.206 0.000 1.158 8 I CB 1.788 39.584 38.000 -0.340 0.000 1.315 8 I HN 0.503 nan 8.210 nan 0.000 0.451 9 D N 6.210 126.582 120.400 -0.047 0.000 2.411 9 D HA 0.151 4.790 4.640 -0.001 0.000 0.225 9 D C 0.953 177.269 176.300 0.027 0.000 1.156 9 D CA -0.181 53.834 54.000 0.024 0.000 0.874 9 D CB 1.684 42.505 40.800 0.034 0.000 1.034 9 D HN 0.258 nan 8.370 nan 0.000 0.502 10 V N 4.165 124.116 119.914 0.062 0.000 2.392 10 V HA -0.255 3.864 4.120 -0.001 0.000 0.249 10 V C 2.452 178.559 176.094 0.023 0.000 1.059 10 V CA 2.109 64.434 62.300 0.041 0.000 1.051 10 V CB -0.664 31.167 31.823 0.013 0.000 0.658 10 V HN 0.690 nan 8.190 nan 0.000 0.455 11 A N -0.700 122.120 122.820 -0.001 0.000 2.125 11 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 11 A C 2.150 179.762 177.584 0.046 0.000 1.156 11 A CA 1.495 53.534 52.037 0.003 0.000 0.671 11 A CB -0.319 18.684 19.000 0.005 0.000 0.794 11 A HN 0.591 nan 8.150 nan 0.000 0.459 12 K N -1.742 118.693 120.400 0.057 0.000 2.358 12 K HA 0.143 4.462 4.320 -0.001 0.000 0.197 12 K C -0.058 176.595 176.600 0.088 0.000 1.025 12 K CA -0.299 56.035 56.287 0.078 0.000 1.104 12 K CB 0.125 32.678 32.500 0.087 0.000 0.855 12 K HN 0.379 nan 8.250 nan 0.000 0.531 13 C N 2.680 122.040 119.300 0.100 0.000 2.637 13 C HA 0.056 4.515 4.460 -0.001 0.000 0.418 13 C C 1.492 176.612 174.990 0.217 0.000 1.319 13 C CA -0.016 59.079 59.018 0.129 0.000 1.949 13 C CB 0.011 27.864 27.740 0.188 0.000 2.639 13 C HN 0.576 nan 8.230 nan 0.000 0.594 14 Q N 1.615 121.472 119.800 0.095 0.000 2.189 14 Q HA 0.205 4.544 4.340 -0.001 0.000 0.223 14 Q C 0.195 176.054 176.000 -0.235 0.000 0.828 14 Q CA 0.298 56.144 55.803 0.072 0.000 0.967 14 Q CB 0.116 28.893 28.738 0.064 0.000 1.139 14 Q HN 0.746 nan 8.270 nan 0.000 0.497 15 D N 0.143 120.312 120.400 -0.384 0.000 2.800 15 D HA -0.186 4.453 4.640 -0.001 0.000 0.232 15 D C 0.497 176.651 176.300 -0.244 0.000 1.137 15 D CA 0.974 54.649 54.000 -0.541 0.000 0.718 15 D CB -1.422 38.584 40.800 -1.324 0.000 1.084 15 D HN 0.659 nan 8.370 nan 0.000 0.432 16 C N -1.340 117.894 119.300 -0.111 0.000 2.456 16 C HA 0.200 4.659 4.460 -0.001 0.000 0.279 16 C C 1.512 176.495 174.990 -0.011 0.000 1.427 16 C CA 0.323 59.313 59.018 -0.047 0.000 1.778 16 C CB -0.851 26.878 27.740 -0.017 0.000 1.842 16 C HN 0.637 nan 8.230 nan 0.000 0.531 17 N N 1.054 119.758 118.700 0.006 0.000 2.782 17 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 17 N C 0.104 175.671 175.510 0.096 0.000 1.101 17 N CA 0.847 53.951 53.050 0.090 0.000 0.764 17 N CB -1.464 37.105 38.487 0.136 0.000 1.122 17 N HN 0.631 nan 8.380 nan 0.000 0.561 18 N N 0.493 119.226 118.700 0.055 0.000 2.205 18 N HA -0.057 4.682 4.740 -0.001 0.000 0.186 18 N C 1.786 177.323 175.510 0.045 0.000 1.015 18 N CA 1.661 54.728 53.050 0.029 0.000 0.862 18 N CB -0.246 38.246 38.487 0.008 0.000 0.986 18 N HN 0.500 nan 8.380 nan 0.000 0.429 19 C N -0.035 119.327 119.300 0.103 0.000 2.440 19 C HA -0.092 4.367 4.460 -0.001 0.000 0.282 19 C C 2.351 177.422 174.990 0.135 0.000 1.223 19 C CA 0.035 59.119 59.018 0.110 0.000 1.744 19 C CB -1.640 26.217 27.740 0.196 0.000 2.061 19 C HN 0.378 nan 8.230 nan 0.000 0.456 20 F N 1.617 121.571 119.950 0.006 0.000 2.085 20 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 20 F C 2.375 178.146 175.800 -0.049 0.000 1.096 20 F CA 2.183 60.173 58.000 -0.018 0.000 1.227 20 F CB -0.817 38.172 39.000 -0.017 0.000 0.983 20 F HN 0.101 nan 8.300 nan 0.000 0.482 21 M N 0.473 119.988 119.600 -0.141 0.000 2.213 21 M HA 0.006 4.485 4.480 -0.001 0.000 0.263 21 M C 2.392 178.579 176.300 -0.187 0.000 1.062 21 M CA 1.647 56.789 55.300 -0.263 0.000 1.105 21 M CB -1.352 31.161 32.600 -0.144 0.000 1.385 21 M HN 0.205 nan 8.290 nan 0.000 0.417 22 G N -1.382 107.361 108.800 -0.095 0.000 2.402 22 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 22 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 22 G C 1.676 176.510 174.900 -0.109 0.000 1.162 22 G CA 0.991 46.041 45.100 -0.084 0.000 0.777 22 G HN 0.508 nan 8.290 nan 0.000 0.539 23 C N 0.521 119.783 119.300 -0.063 0.000 2.436 23 C HA -0.016 4.443 4.460 -0.001 0.000 0.277 23 C C 3.068 177.978 174.990 -0.134 0.000 1.241 23 C CA 1.238 60.256 59.018 -0.000 0.000 1.721 23 C CB -0.776 26.998 27.740 0.058 0.000 2.043 23 C HN 0.474 nan 8.230 nan 0.000 0.472 24 M N 0.226 119.666 119.600 -0.266 0.000 2.106 24 M HA -0.196 4.283 4.480 -0.001 0.000 0.259 24 M C 1.827 177.984 176.300 -0.239 0.000 1.068 24 M CA 2.272 57.375 55.300 -0.327 0.000 1.100 24 M CB -1.003 31.317 32.600 -0.467 0.000 1.351 24 M HN 0.458 nan 8.290 nan 0.000 0.404 25 D N 0.284 120.558 120.400 -0.211 0.000 2.123 25 D HA -0.214 4.426 4.640 -0.001 0.000 0.196 25 D C 1.829 178.037 176.300 -0.154 0.000 0.992 25 D CA 1.523 55.427 54.000 -0.160 0.000 0.833 25 D CB 0.070 40.793 40.800 -0.128 0.000 0.954 25 D HN 0.270 nan 8.370 nan 0.000 0.455 26 E N -1.315 118.753 120.200 -0.221 0.000 2.170 26 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 26 E C 1.408 177.842 176.600 -0.276 0.000 0.981 26 E CA 1.144 57.367 56.400 -0.295 0.000 0.830 26 E CB 0.050 29.418 29.700 -0.554 0.000 0.775 26 E HN 0.475 nan 8.360 nan 0.000 0.470 27 H N -1.347 117.717 119.070 -0.009 0.000 3.017 27 H HA 0.171 4.726 4.556 -0.001 0.000 0.255 27 H C 1.436 176.658 175.328 -0.177 0.000 0.990 27 H CA 0.348 56.371 56.048 -0.042 0.000 1.205 27 H CB 0.417 30.068 29.762 -0.185 0.000 1.460 27 H HN 0.136 nan 8.280 nan 0.000 0.478 28 E N 1.600 121.717 120.200 -0.138 0.000 2.072 28 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 28 E C 1.626 178.137 176.600 -0.147 0.000 0.985 28 E CA 0.653 56.946 56.400 -0.178 0.000 0.801 28 E CB 0.156 29.729 29.700 -0.212 0.000 0.750 28 E HN 0.366 nan 8.360 nan 0.000 0.452 29 L N 0.829 121.965 121.223 -0.145 0.000 2.640 29 L HA 0.137 4.476 4.340 -0.001 0.000 0.230 29 L C 0.047 176.798 176.870 -0.197 0.000 1.123 29 L CA -0.114 54.636 54.840 -0.150 0.000 0.900 29 L CB 0.241 42.221 42.059 -0.132 0.000 1.146 29 L HN -0.089 nan 8.230 nan 0.000 0.484 30 N N 0.429 118.983 118.700 -0.243 0.000 2.335 30 N HA 0.361 5.100 4.740 -0.001 0.000 0.304 30 N C -0.829 174.351 175.510 -0.550 0.000 1.135 30 N CA -0.385 52.380 53.050 -0.475 0.000 0.817 30 N CB 1.898 40.002 38.487 -0.637 0.000 1.294 30 N HN 0.003 nan 8.380 nan 0.000 0.497 31 E N 0.371 120.147 120.200 -0.708 0.000 2.199 31 E HA 0.332 4.681 4.350 -0.001 0.000 0.269 31 E C -0.956 175.226 176.600 -0.696 0.000 0.899 31 E CA -0.508 55.603 56.400 -0.483 0.000 0.772 31 E CB 1.741 31.289 29.700 -0.255 0.000 1.155 31 E HN 0.423 nan 8.360 nan 0.000 0.408 32 W N 3.980 125.272 121.300 -0.013 0.000 2.453 32 W HA 0.308 4.967 4.660 -0.001 0.000 0.298 32 W C -2.277 174.324 176.519 0.137 0.000 0.983 32 W CA -2.065 55.278 57.345 -0.003 0.000 1.600 32 W CB 0.978 30.312 29.460 -0.209 0.000 1.430 32 W HN 0.307 nan 8.180 nan 0.000 0.422 33 P HA -0.011 nan 4.420 nan 0.000 0.258 33 P C 1.029 178.468 177.300 0.231 0.000 1.172 33 P CA 1.988 65.203 63.100 0.191 0.000 0.762 33 P CB 0.537 32.313 31.700 0.128 0.000 0.764 34 G N 1.779 110.639 108.800 0.100 0.000 2.234 34 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.235 34 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.235 34 G C 0.518 175.280 174.900 -0.231 0.000 0.997 34 G CA 0.024 45.069 45.100 -0.092 0.000 0.623 34 G HN 0.494 nan 8.290 nan 0.000 0.514 35 Y N -0.162 120.218 120.300 0.134 0.000 2.678 35 Y HA 0.587 5.136 4.550 -0.001 0.000 0.274 35 Y C 1.416 177.360 175.900 0.073 0.000 1.114 35 Y CA 0.979 59.146 58.100 0.111 0.000 1.274 35 Y CB 0.742 39.271 38.460 0.115 0.000 1.438 35 Y HN 0.416 nan 8.280 nan 0.000 0.493 36 T N -0.515 114.216 114.554 0.294 0.000 2.893 36 T HA 0.686 5.035 4.350 -0.001 0.000 0.337 36 T C -1.243 173.569 174.700 0.188 0.000 1.587 36 T CA -0.327 61.884 62.100 0.185 0.000 1.066 36 T CB 0.731 69.694 68.868 0.158 0.000 1.414 36 T HN 0.303 nan 8.240 nan 0.000 0.488 37 A N 2.053 124.949 122.820 0.126 0.000 2.250 37 A HA 0.785 5.104 4.320 -0.001 0.000 0.283 37 A C 0.804 178.455 177.584 0.112 0.000 1.206 37 A CA 0.084 52.163 52.037 0.071 0.000 0.840 37 A CB -0.157 18.858 19.000 0.025 0.000 1.220 37 A HN 1.621 nan 8.150 nan 0.000 0.505 38 S N -0.051 115.663 115.700 0.024 0.000 2.572 38 S HA 0.335 4.804 4.470 -0.001 0.000 0.279 38 S C 0.326 174.950 174.600 0.040 0.000 1.341 38 S CA -0.242 57.963 58.200 0.007 0.000 1.043 38 S CB 0.046 63.198 63.200 -0.080 0.000 0.887 38 S HN 0.823 nan 8.310 nan 0.000 0.516 39 M N 1.965 121.544 119.600 -0.035 0.000 2.240 39 M HA 0.145 4.625 4.480 -0.001 0.000 0.333 39 M C 0.077 176.227 176.300 -0.250 0.000 1.110 39 M CA -0.122 55.076 55.300 -0.169 0.000 1.173 39 M CB 0.623 32.826 32.600 -0.661 0.000 1.458 39 M HN 0.913 nan 8.290 nan 0.000 0.458 40 Q N 3.554 123.100 119.800 -0.424 0.000 2.256 40 Q HA 0.278 4.618 4.340 -0.001 0.000 0.254 40 Q C -0.933 174.784 176.000 -0.471 0.000 0.916 40 Q CA -0.530 54.946 55.803 -0.544 0.000 0.932 40 Q CB 0.952 29.151 28.738 -0.899 0.000 1.207 40 Q HN 0.710 nan 8.270 nan 0.000 0.426 41 R N 1.926 122.266 120.500 -0.267 0.000 2.502 41 R HA 0.077 4.417 4.340 -0.001 0.000 0.292 41 R C 0.864 177.108 176.300 -0.093 0.000 0.998 41 R CA 1.388 57.387 56.100 -0.169 0.000 1.056 41 R CB 0.144 30.375 30.300 -0.116 0.000 0.939 41 R HN 1.057 nan 8.270 nan 0.000 0.411 42 G N 1.324 110.118 108.800 -0.011 0.000 2.259 42 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 42 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 42 G C 0.049 175.035 174.900 0.142 0.000 1.001 42 G CA -0.444 44.712 45.100 0.093 0.000 0.627 42 G HN 0.732 nan 8.290 nan 0.000 0.501 43 H N 0.518 119.536 119.070 -0.087 0.000 2.679 43 H HA 0.500 5.056 4.556 -0.001 0.000 0.369 43 H C 0.568 175.652 175.328 -0.405 0.000 1.178 43 H CA -0.076 55.770 56.048 -0.336 0.000 1.419 43 H CB 0.486 30.129 29.762 -0.198 0.000 1.458 43 H HN 0.139 nan 8.280 nan 0.000 0.605 44 R N 2.601 122.625 120.500 -0.795 0.000 2.681 44 R HA -0.003 4.336 4.340 -0.001 0.000 0.277 44 R C -0.038 176.218 176.300 -0.073 0.000 1.563 44 R CA -0.375 55.504 56.100 -0.369 0.000 1.673 44 R CB 0.321 30.437 30.300 -0.307 0.000 1.258 44 R HN 0.676 nan 8.270 nan 0.000 0.650 45 W N 0.703 121.927 121.300 -0.126 0.000 2.325 45 W HA -0.126 4.533 4.660 -0.001 0.000 0.299 45 W C 0.920 177.485 176.519 0.075 0.000 1.215 45 W CA 0.581 57.944 57.345 0.031 0.000 1.244 45 W CB -0.115 29.374 29.460 0.049 0.000 1.140 45 W HN 0.224 nan 8.180 nan 0.000 0.523 46 M N 1.656 121.432 119.600 0.294 0.000 2.066 46 M HA 0.244 4.723 4.480 -0.001 0.000 0.340 46 M C -0.962 175.343 176.300 0.009 0.000 1.053 46 M CA -0.465 54.950 55.300 0.192 0.000 0.983 46 M CB 0.469 33.212 32.600 0.239 0.000 1.520 46 M HN -0.217 nan 8.290 nan 0.000 0.428 47 N N 6.047 124.766 118.700 0.032 0.000 2.511 47 N HA 0.352 5.091 4.740 -0.001 0.000 0.249 47 N C -1.564 173.930 175.510 -0.027 0.000 0.971 47 N CA -0.300 52.721 53.050 -0.047 0.000 0.938 47 N CB 0.551 39.083 38.487 0.075 0.000 1.131 47 N HN 0.838 nan 8.380 nan 0.000 0.505 48 I N 2.882 123.401 120.570 -0.085 0.000 2.329 48 I HA 0.090 4.259 4.170 -0.001 0.000 0.295 48 I C 0.591 176.724 176.117 0.026 0.000 1.109 48 I CA -0.396 60.890 61.300 -0.023 0.000 1.297 48 I CB 0.296 38.270 38.000 -0.043 0.000 1.433 48 I HN 0.183 nan 8.210 nan 0.000 0.509 49 E N 7.223 127.440 120.200 0.027 0.000 2.373 49 E HA 0.289 4.638 4.350 -0.001 0.000 0.267 49 E C -0.232 176.563 176.600 0.325 0.000 1.032 49 E CA -0.146 56.332 56.400 0.130 0.000 0.889 49 E CB 0.981 30.718 29.700 0.062 0.000 0.984 49 E HN 0.468 nan 8.360 nan 0.000 0.425 50 R N 2.249 122.985 120.500 0.392 0.000 2.562 50 R HA 0.534 4.874 4.340 -0.001 0.000 0.298 50 R C 0.179 176.628 176.300 0.249 0.000 0.961 50 R CA -0.707 55.645 56.100 0.420 0.000 0.881 50 R CB 2.267 32.790 30.300 0.372 0.000 1.159 50 R HN 0.234 nan 8.270 nan 0.000 0.450 51 R N 2.334 122.876 120.500 0.071 0.000 2.518 51 R HA 0.161 4.500 4.340 -0.001 0.000 0.296 51 R C -1.032 175.158 176.300 -0.183 0.000 1.080 51 R CA -0.352 55.645 56.100 -0.172 0.000 0.922 51 R CB 1.586 31.498 30.300 -0.647 0.000 1.184 51 R HN 0.703 nan 8.270 nan 0.000 0.445 52 E N 3.286 123.413 120.200 -0.120 0.000 2.313 52 E HA 0.321 4.670 4.350 -0.001 0.000 0.272 52 E C -0.449 176.090 176.600 -0.102 0.000 1.038 52 E CA -0.402 55.943 56.400 -0.091 0.000 0.863 52 E CB 1.493 31.168 29.700 -0.042 0.000 1.060 52 E HN 0.361 nan 8.360 nan 0.000 0.402 53 R N 0.581 121.042 120.500 -0.064 0.000 2.795 53 R HA 0.576 4.915 4.340 -0.001 0.000 0.275 53 R C -0.045 176.218 176.300 -0.061 0.000 0.981 53 R CA -0.403 55.641 56.100 -0.093 0.000 0.917 53 R CB 2.045 32.303 30.300 -0.071 0.000 1.202 53 R HN 0.793 nan 8.270 nan 0.000 0.469 54 G N 0.789 109.485 108.800 -0.173 0.000 2.698 54 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.233 54 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.233 54 G C -0.600 174.273 174.900 -0.045 0.000 1.352 54 G CA -0.196 44.829 45.100 -0.125 0.000 0.879 54 G HN 0.819 nan 8.290 nan 0.000 0.567 55 T N -3.071 111.469 114.554 -0.025 0.000 2.900 55 T HA 0.574 4.923 4.350 -0.001 0.000 0.295 55 T C -0.256 174.453 174.700 0.016 0.000 1.044 55 T CA -0.045 62.059 62.100 0.008 0.000 0.995 55 T CB 2.065 70.932 68.868 -0.001 0.000 1.072 55 T HN 1.717 nan 8.240 nan 0.000 0.473 56 Y N 4.285 124.561 120.300 -0.042 0.000 2.904 56 Y HA 0.250 4.800 4.550 -0.001 0.000 0.336 56 Y C -1.347 174.513 175.900 -0.067 0.000 1.263 56 Y CA -0.877 57.194 58.100 -0.049 0.000 1.547 56 Y CB 0.739 39.177 38.460 -0.036 0.000 1.272 56 Y HN 0.520 nan 8.280 nan 0.000 0.596 57 P HA 0.154 nan 4.420 nan 0.000 0.268 57 P C -0.401 176.602 177.300 -0.496 0.000 1.329 57 P CA 0.426 62.852 63.100 -1.124 0.000 0.899 57 P CB 0.412 31.312 31.700 -1.334 0.000 1.378 58 R N 1.069 121.372 120.500 -0.328 0.000 2.935 58 R HA 0.201 4.540 4.340 -0.001 0.000 0.354 58 R C 0.220 176.481 176.300 -0.066 0.000 1.206 58 R CA -0.260 55.703 56.100 -0.229 0.000 1.082 58 R CB -0.135 30.013 30.300 -0.253 0.000 1.431 58 R HN 0.398 nan 8.270 nan 0.000 0.582 59 N N 0.070 118.744 118.700 -0.042 0.000 2.447 59 N HA 0.285 5.024 4.740 -0.001 0.000 0.271 59 N C -0.584 174.946 175.510 0.033 0.000 1.226 59 N CA -0.687 52.397 53.050 0.055 0.000 0.980 59 N CB 0.843 39.354 38.487 0.039 0.000 1.206 59 N HN -0.043 nan 8.380 nan 0.000 0.558 60 D N -1.444 118.995 120.400 0.065 0.000 2.768 60 D HA 0.479 5.118 4.640 -0.001 0.000 0.327 60 D C -1.339 174.949 176.300 -0.019 0.000 1.302 60 D CA -0.665 53.339 54.000 0.007 0.000 0.897 60 D CB 0.912 41.698 40.800 -0.024 0.000 1.420 60 D HN 0.661 nan 8.370 nan 0.000 0.494 61 I N -0.413 120.106 120.570 -0.084 0.000 2.787 61 I HA 0.448 4.617 4.170 -0.001 0.000 0.294 61 I C -1.945 173.967 176.117 -0.343 0.000 1.365 61 I CA -0.549 60.632 61.300 -0.198 0.000 1.029 61 I CB 1.786 39.667 38.000 -0.199 0.000 1.313 61 I HN 0.406 nan 8.210 nan 0.000 0.431 62 N N 5.013 123.469 118.700 -0.407 0.000 2.357 62 N HA 0.522 5.261 4.740 -0.001 0.000 0.284 62 N C -1.976 173.310 175.510 -0.373 0.000 1.236 62 N CA -0.415 52.419 53.050 -0.361 0.000 0.774 62 N CB 2.214 40.663 38.487 -0.063 0.000 1.534 62 N HN 0.405 nan 8.380 nan 0.000 0.478 63 Y N -0.270 120.129 120.300 0.165 0.000 2.524 63 Y HA 0.505 5.054 4.550 -0.001 0.000 0.344 63 Y C 0.344 176.181 175.900 -0.104 0.000 1.012 63 Y CA -0.961 57.196 58.100 0.096 0.000 1.068 63 Y CB 2.256 40.746 38.460 0.051 0.000 1.249 63 Y HN 0.188 nan 8.280 nan 0.000 0.468 64 R N 2.774 123.174 120.500 -0.167 0.000 2.472 64 R HA 0.420 4.759 4.340 -0.001 0.000 0.294 64 R C -3.237 172.980 176.300 -0.138 0.000 1.243 64 R CA -1.951 53.919 56.100 -0.384 0.000 1.023 64 R CB 1.171 30.764 30.300 -1.178 0.000 1.157 64 R HN 0.336 nan 8.270 nan 0.000 0.530 65 P HA 0.046 nan 4.420 nan 0.000 0.264 65 P C -1.069 176.338 177.300 0.178 0.000 1.193 65 P CA 0.332 63.497 63.100 0.108 0.000 0.763 65 P CB 0.991 32.772 31.700 0.135 0.000 0.810 66 T N 5.729 120.366 114.554 0.140 0.000 3.009 66 T HA 0.368 4.718 4.350 -0.001 0.000 0.346 66 T C -2.369 172.432 174.700 0.168 0.000 1.092 66 T CA -1.286 60.914 62.100 0.167 0.000 1.080 66 T CB 1.191 70.109 68.868 0.085 0.000 1.037 66 T HN 0.304 nan 8.240 nan 0.000 0.487 67 P HA 0.422 nan 4.420 nan 0.000 0.336 67 P C -0.101 177.263 177.300 0.108 0.000 1.288 67 P CA -0.723 62.481 63.100 0.174 0.000 0.766 67 P CB 0.973 32.790 31.700 0.195 0.000 1.461 68 C N 0.727 120.074 119.300 0.078 0.000 2.644 68 C HA 0.165 4.624 4.460 -0.001 0.000 0.417 68 C C 2.263 177.229 174.990 -0.040 0.000 1.304 68 C CA -0.274 58.685 59.018 -0.098 0.000 2.035 68 C CB -1.289 26.193 27.740 -0.430 0.000 2.673 68 C HN 0.354 nan 8.230 nan 0.000 0.602 69 M N 2.582 122.061 119.600 -0.201 0.000 2.558 69 M HA 0.043 4.522 4.480 -0.001 0.000 0.255 69 M C 0.928 177.201 176.300 -0.046 0.000 1.113 69 M CA 0.794 55.977 55.300 -0.194 0.000 1.097 69 M CB -1.415 30.869 32.600 -0.526 0.000 1.426 69 M HN 0.913 nan 8.290 nan 0.000 0.488 70 H N -0.489 118.510 119.070 -0.120 0.000 2.557 70 H HA -0.148 4.408 4.556 -0.001 0.000 0.319 70 H C 0.445 175.726 175.328 -0.079 0.000 1.102 70 H CA 0.355 56.352 56.048 -0.086 0.000 1.126 70 H CB -2.162 27.562 29.762 -0.063 0.000 1.498 70 H HN 0.564 nan 8.280 nan 0.000 0.411 71 C N -1.263 118.016 119.300 -0.034 0.000 2.665 71 C HA 0.011 4.470 4.460 -0.001 0.000 0.416 71 C C 2.115 177.118 174.990 0.022 0.000 1.305 71 C CA -0.382 58.628 59.018 -0.013 0.000 1.903 71 C CB 0.745 28.476 27.740 -0.014 0.000 2.704 71 C HN 0.676 nan 8.230 nan 0.000 0.629 72 E N 0.756 120.979 120.200 0.039 0.000 2.204 72 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 72 E C 0.937 177.565 176.600 0.046 0.000 0.989 72 E CA 0.982 57.411 56.400 0.049 0.000 0.824 72 E CB -0.068 29.675 29.700 0.073 0.000 0.756 72 E HN 0.811 nan 8.360 nan 0.000 0.477 73 N N 0.438 119.166 118.700 0.047 0.000 2.914 73 N HA 0.249 4.988 4.740 -0.001 0.000 0.304 73 N C -1.174 174.363 175.510 0.044 0.000 1.727 73 N CA -0.387 52.691 53.050 0.046 0.000 0.986 73 N CB 0.542 39.059 38.487 0.051 0.000 1.297 73 N HN -0.049 nan 8.380 nan 0.000 0.490 74 A N 1.837 124.676 122.820 0.033 0.000 2.491 74 A HA 0.228 4.547 4.320 -0.001 0.000 0.261 74 A C -1.526 176.073 177.584 0.025 0.000 1.101 74 A CA -0.897 51.155 52.037 0.025 0.000 0.772 74 A CB 0.367 19.365 19.000 -0.003 0.000 1.043 74 A HN 0.448 nan 8.150 nan 0.000 0.501 75 P HA -0.076 nan 4.420 nan 0.000 0.221 75 P C 1.232 178.539 177.300 0.011 0.000 1.150 75 P CA 1.125 64.239 63.100 0.022 0.000 0.800 75 P CB -0.064 31.651 31.700 0.026 0.000 0.787 76 C N -1.507 117.795 119.300 0.003 0.000 2.432 76 C HA -0.075 4.384 4.460 -0.001 0.000 0.277 76 C C 2.633 177.625 174.990 0.004 0.000 1.249 76 C CA 0.302 59.317 59.018 -0.006 0.000 1.725 76 C CB -1.702 26.021 27.740 -0.028 0.000 2.028 76 C HN 0.088 nan 8.230 nan 0.000 0.477 77 V N 2.089 122.006 119.914 0.005 0.000 2.287 77 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 77 V C 2.960 179.070 176.094 0.026 0.000 1.053 77 V CA 2.396 64.709 62.300 0.022 0.000 1.027 77 V CB -1.481 30.358 31.823 0.026 0.000 0.646 77 V HN 0.627 nan 8.190 nan 0.000 0.447 78 A N -0.307 122.526 122.820 0.021 0.000 1.883 78 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 78 A C 2.048 179.642 177.584 0.017 0.000 1.186 78 A CA 1.922 53.971 52.037 0.020 0.000 0.624 78 A CB -0.299 18.712 19.000 0.018 0.000 0.822 78 A HN 0.588 nan 8.150 nan 0.000 0.444 79 K N -0.904 119.504 120.400 0.013 0.000 2.514 79 K HA 0.198 4.517 4.320 -0.001 0.000 0.207 79 K C 1.105 177.712 176.600 0.012 0.000 1.035 79 K CA 0.409 56.702 56.287 0.010 0.000 1.113 79 K CB 0.488 32.990 32.500 0.004 0.000 0.846 79 K HN 0.369 nan 8.250 nan 0.000 0.491 80 G N 1.169 109.980 108.800 0.018 0.000 3.042 80 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.212 80 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.212 80 G C 0.590 175.507 174.900 0.030 0.000 1.166 80 G CA -0.250 44.865 45.100 0.024 0.000 0.767 80 G HN 0.377 nan 8.290 nan 0.000 0.546 81 N N -0.229 118.487 118.700 0.026 0.000 2.708 81 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 81 N C 1.457 176.985 175.510 0.030 0.000 1.097 81 N CA 1.540 54.605 53.050 0.024 0.000 0.710 81 N CB -1.269 37.231 38.487 0.021 0.000 1.032 81 N HN 1.026 nan 8.380 nan 0.000 0.551 82 G N -2.067 106.757 108.800 0.040 0.000 2.176 82 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 82 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 82 G C 0.894 175.833 174.900 0.066 0.000 0.979 82 G CA 0.995 46.124 45.100 0.048 0.000 0.641 82 G HN 1.067 nan 8.290 nan 0.000 0.530 83 A N -0.841 122.018 122.820 0.064 0.000 2.169 83 A HA 0.638 4.957 4.320 -0.001 0.000 0.212 83 A C 0.914 178.557 177.584 0.099 0.000 1.153 83 A CA 1.536 53.617 52.037 0.073 0.000 0.756 83 A CB 0.348 19.382 19.000 0.058 0.000 0.813 83 A HN 1.127 nan 8.150 nan 0.000 0.471 84 V N 0.186 120.162 119.914 0.103 0.000 2.638 84 V HA 0.534 4.653 4.120 -0.001 0.000 0.306 84 V C -0.881 175.301 176.094 0.147 0.000 1.052 84 V CA -0.811 61.535 62.300 0.076 0.000 0.885 84 V CB 1.383 33.206 31.823 -0.001 0.000 0.999 84 V HN 0.450 nan 8.190 nan 0.000 0.424 85 Y N 1.244 121.541 120.300 -0.006 0.000 2.605 85 Y HA 0.802 5.351 4.550 -0.001 0.000 0.343 85 Y C -0.582 175.327 175.900 0.015 0.000 1.036 85 Y CA -1.405 56.696 58.100 0.002 0.000 1.065 85 Y CB 1.771 40.229 38.460 -0.002 0.000 1.288 85 Y HN 0.593 nan 8.280 nan 0.000 0.481 86 Q N 2.769 122.634 119.800 0.109 0.000 2.331 86 Q HA 0.492 4.831 4.340 -0.001 0.000 0.267 86 Q C -1.017 175.061 176.000 0.130 0.000 1.006 86 Q CA -0.876 54.950 55.803 0.038 0.000 0.818 86 Q CB 1.327 30.093 28.738 0.046 0.000 1.276 86 Q HN 0.887 nan 8.270 nan 0.000 0.450 87 R N 2.283 122.839 120.500 0.094 0.000 2.543 87 R HA 0.150 4.489 4.340 -0.001 0.000 0.268 87 R C 0.605 176.957 176.300 0.087 0.000 1.067 87 R CA -0.456 55.728 56.100 0.139 0.000 1.142 87 R CB 0.647 31.034 30.300 0.145 0.000 1.110 87 R HN 0.743 nan 8.270 nan 0.000 0.549 88 E N 1.094 121.340 120.200 0.077 0.000 2.153 88 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 88 E C 0.695 177.301 176.600 0.011 0.000 0.988 88 E CA 1.489 57.914 56.400 0.041 0.000 0.811 88 E CB 0.010 29.729 29.700 0.033 0.000 0.746 88 E HN 0.583 nan 8.360 nan 0.000 0.466 89 D N -0.909 119.505 120.400 0.023 0.000 2.352 89 D HA 0.007 4.647 4.640 -0.001 0.000 0.232 89 D C 1.265 177.556 176.300 -0.016 0.000 1.055 89 D CA 0.792 54.773 54.000 -0.032 0.000 0.891 89 D CB 0.208 41.016 40.800 0.012 0.000 0.897 89 D HN 0.229 nan 8.370 nan 0.000 0.529 90 G N 0.137 108.938 108.800 0.002 0.000 2.241 90 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 90 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 90 G C 0.260 175.178 174.900 0.029 0.000 0.998 90 G CA 0.002 45.091 45.100 -0.018 0.000 0.621 90 G HN 0.432 nan 8.290 nan 0.000 0.519 91 I N 1.781 122.384 120.570 0.055 0.000 2.618 91 I HA 0.280 4.450 4.170 -0.001 0.000 0.284 91 I C 0.631 176.807 176.117 0.099 0.000 1.146 91 I CA -0.124 61.207 61.300 0.052 0.000 1.425 91 I CB 1.167 39.171 38.000 0.007 0.000 1.383 91 I HN -0.078 nan 8.210 nan 0.000 0.562 92 V N 8.240 128.328 119.914 0.290 0.000 2.370 92 V HA 0.413 4.533 4.120 -0.001 0.000 0.279 92 V C 0.089 176.088 176.094 -0.157 0.000 1.029 92 V CA -0.428 61.855 62.300 -0.029 0.000 0.870 92 V CB 1.245 33.010 31.823 -0.096 0.000 0.984 92 V HN 0.460 nan 8.190 nan 0.000 0.451 93 L N 5.584 126.548 121.223 -0.432 0.000 2.381 93 L HA 0.619 4.958 4.340 -0.001 0.000 0.268 93 L C -0.448 176.183 176.870 -0.399 0.000 0.997 93 L CA -0.640 53.937 54.840 -0.439 0.000 0.818 93 L CB 2.468 44.217 42.059 -0.517 0.000 1.310 93 L HN 0.440 nan 8.230 nan 0.000 0.416 94 I N 1.698 122.151 120.570 -0.194 0.000 2.474 94 I HA 0.076 4.245 4.170 -0.001 0.000 0.287 94 I C 0.225 176.363 176.117 0.035 0.000 1.048 94 I CA -0.126 61.128 61.300 -0.076 0.000 1.383 94 I CB 1.005 38.950 38.000 -0.091 0.000 1.412 94 I HN 0.574 nan 8.210 nan 0.000 0.531 95 D N 8.755 129.233 120.400 0.131 0.000 2.344 95 D HA 0.117 4.756 4.640 -0.001 0.000 0.253 95 D C -1.716 174.624 176.300 0.067 0.000 1.255 95 D CA -1.754 52.339 54.000 0.156 0.000 0.894 95 D CB 1.587 42.468 40.800 0.136 0.000 1.067 95 D HN 0.212 nan 8.370 nan 0.000 0.492 96 P HA -0.169 nan 4.420 nan 0.000 0.217 96 P C 0.854 178.165 177.300 0.017 0.000 1.148 96 P CA 1.155 64.270 63.100 0.026 0.000 0.834 96 P CB 0.478 32.202 31.700 0.041 0.000 0.783 97 E N -0.718 119.494 120.200 0.021 0.000 2.099 97 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 97 E C 1.818 178.432 176.600 0.022 0.000 0.962 97 E CA 0.762 57.171 56.400 0.015 0.000 0.826 97 E CB -0.470 29.235 29.700 0.008 0.000 0.788 97 E HN 0.307 nan 8.360 nan 0.000 0.461 98 K N 1.075 121.491 120.400 0.026 0.000 2.209 98 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 98 K C 1.940 178.568 176.600 0.047 0.000 1.048 98 K CA 1.002 57.309 56.287 0.032 0.000 0.940 98 K CB -0.010 32.509 32.500 0.031 0.000 0.729 98 K HN 0.003 nan 8.250 nan 0.000 0.451 99 A N 1.577 124.427 122.820 0.050 0.000 2.119 99 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 99 A C 0.412 178.051 177.584 0.091 0.000 1.152 99 A CA 0.319 52.397 52.037 0.068 0.000 0.708 99 A CB -0.072 18.960 19.000 0.053 0.000 0.805 99 A HN 0.126 nan 8.150 nan 0.000 0.460 100 K N -0.440 119.995 120.400 0.059 0.000 2.524 100 K HA 0.237 4.556 4.320 -0.001 0.000 0.279 100 K C 1.132 177.820 176.600 0.146 0.000 0.993 100 K CA 0.769 57.095 56.287 0.066 0.000 1.030 100 K CB -0.048 32.472 32.500 0.033 0.000 0.891 100 K HN 0.635 nan 8.250 nan 0.000 0.488 101 G N 2.670 111.629 108.800 0.266 0.000 2.162 101 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 101 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 101 G C -0.280 174.796 174.900 0.292 0.000 0.976 101 G CA 0.218 45.512 45.100 0.323 0.000 0.655 101 G HN 0.579 nan 8.290 nan 0.000 0.533 102 K N 0.283 120.897 120.400 0.357 0.000 2.499 102 K HA 0.344 4.663 4.320 -0.001 0.000 0.215 102 K C 1.155 177.857 176.600 0.170 0.000 1.041 102 K CA -0.575 55.825 56.287 0.188 0.000 1.031 102 K CB 0.865 33.447 32.500 0.136 0.000 1.479 102 K HN 0.175 nan 8.250 nan 0.000 0.518 103 K N 1.004 121.274 120.400 -0.218 0.000 2.283 103 K HA -0.160 4.159 4.320 -0.001 0.000 0.202 103 K C 0.827 177.323 176.600 -0.174 0.000 1.048 103 K CA 1.221 57.211 56.287 -0.495 0.000 0.948 103 K CB 0.195 32.139 32.500 -0.927 0.000 0.742 103 K HN 0.330 nan 8.250 nan 0.000 0.458 104 E N 1.317 121.452 120.200 -0.107 0.000 2.209 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 104 E C 1.720 178.304 176.600 -0.026 0.000 0.993 104 E CA 0.787 57.148 56.400 -0.065 0.000 0.819 104 E CB -0.349 29.326 29.700 -0.042 0.000 0.745 104 E HN 0.231 nan 8.360 nan 0.000 0.477 105 L N 0.263 121.496 121.223 0.016 0.000 2.081 105 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 105 L C 2.203 179.077 176.870 0.007 0.000 1.080 105 L CA 1.047 55.904 54.840 0.028 0.000 0.754 105 L CB -0.480 41.620 42.059 0.067 0.000 0.893 105 L HN 0.242 nan 8.230 nan 0.000 0.433 106 L N -0.530 120.698 121.223 0.009 0.000 2.081 106 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 106 L C 1.858 178.697 176.870 -0.051 0.000 1.080 106 L CA 1.251 56.075 54.840 -0.027 0.000 0.754 106 L CB -0.734 41.304 42.059 -0.035 0.000 0.893 106 L HN 0.367 nan 8.230 nan 0.000 0.433 107 D N -0.695 119.675 120.400 -0.049 0.000 2.363 107 D HA -0.084 4.555 4.640 -0.001 0.000 0.220 107 D C 1.991 178.267 176.300 -0.040 0.000 0.994 107 D CA 1.422 55.392 54.000 -0.051 0.000 0.890 107 D CB 0.042 40.809 40.800 -0.054 0.000 0.906 107 D HN 0.439 nan 8.370 nan 0.000 0.530 108 T N -2.406 112.130 114.554 -0.029 0.000 3.148 108 T HA 0.035 4.385 4.350 -0.001 0.000 0.253 108 T C 0.911 175.602 174.700 -0.014 0.000 1.134 108 T CA -0.348 61.740 62.100 -0.019 0.000 1.051 108 T CB -0.456 68.406 68.868 -0.010 0.000 0.959 108 T HN -0.033 nan 8.240 nan 0.000 0.525 109 C N 3.167 122.454 119.300 -0.021 0.000 2.255 109 C HA 0.524 4.983 4.460 -0.001 0.000 0.326 109 C C -1.053 173.922 174.990 -0.026 0.000 1.258 109 C CA -1.632 57.387 59.018 0.001 0.000 1.676 109 C CB 0.982 28.721 27.740 -0.001 0.000 2.314 109 C HN 0.380 nan 8.230 nan 0.000 0.509 110 P HA -0.015 nan 4.420 nan 0.000 0.222 110 P C 0.377 177.488 177.300 -0.314 0.000 1.153 110 P CA 1.211 64.181 63.100 -0.217 0.000 0.798 110 P CB 0.060 31.561 31.700 -0.331 0.000 0.796 111 Y N -1.087 119.195 120.300 -0.030 0.000 2.517 111 Y HA 0.310 4.859 4.550 -0.001 0.000 0.281 111 Y C 1.787 177.665 175.900 -0.037 0.000 1.125 111 Y CA 0.516 58.603 58.100 -0.022 0.000 1.283 111 Y CB -0.744 37.711 38.460 -0.010 0.000 1.042 111 Y HN -0.076 nan 8.280 nan 0.000 0.547 112 G N 0.930 109.757 108.800 0.045 0.000 2.295 112 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.287 112 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.287 112 G C 0.792 175.643 174.900 -0.082 0.000 1.055 112 G CA 0.610 45.677 45.100 -0.055 0.000 0.922 112 G HN 0.563 nan 8.290 nan 0.000 0.503 113 V N -2.669 117.240 119.914 -0.009 0.000 3.608 113 V HA 0.508 4.628 4.120 -0.001 0.000 0.269 113 V C 1.438 177.549 176.094 0.029 0.000 1.245 113 V CA 1.311 63.644 62.300 0.055 0.000 1.138 113 V CB -0.436 31.423 31.823 0.060 0.000 0.841 113 V HN 0.644 nan 8.190 nan 0.000 0.451 114 M N 0.201 119.723 119.600 -0.129 0.000 2.367 114 M HA 0.670 5.149 4.480 -0.001 0.000 0.339 114 M C -1.245 174.891 176.300 -0.274 0.000 1.177 114 M CA -0.571 54.670 55.300 -0.098 0.000 1.068 114 M CB 1.074 33.620 32.600 -0.089 0.000 1.602 114 M HN 0.027 nan 8.290 nan 0.000 0.457 115 Y N 0.274 120.491 120.300 -0.138 0.000 2.499 115 Y HA 0.411 4.960 4.550 -0.001 0.000 0.347 115 Y C -0.952 174.892 175.900 -0.093 0.000 0.987 115 Y CA -0.935 57.017 58.100 -0.247 0.000 1.044 115 Y CB 1.563 39.542 38.460 -0.800 0.000 1.245 115 Y HN 0.719 nan 8.280 nan 0.000 0.461 116 W N 5.184 126.495 121.300 0.018 0.000 2.335 116 W HA 0.209 4.868 4.660 -0.001 0.000 0.306 116 W C -0.689 176.052 176.519 0.370 0.000 1.216 116 W CA -0.376 57.057 57.345 0.147 0.000 1.237 116 W CB 1.027 30.543 29.460 0.095 0.000 1.243 116 W HN 0.549 nan 8.180 nan 0.000 0.493 117 N N 4.911 123.460 118.700 -0.250 0.000 2.420 117 N HA -0.036 4.704 4.740 -0.001 0.000 0.249 117 N C 0.923 176.145 175.510 -0.480 0.000 1.033 117 N CA 0.249 53.214 53.050 -0.142 0.000 0.944 117 N CB 1.035 39.473 38.487 -0.081 0.000 1.113 117 N HN 0.470 nan 8.380 nan 0.000 0.502 118 E N 2.632 122.748 120.200 -0.139 0.000 2.051 118 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 118 E C 1.072 177.649 176.600 -0.038 0.000 0.991 118 E CA 1.122 57.526 56.400 0.007 0.000 0.799 118 E CB 0.120 29.899 29.700 0.133 0.000 0.748 118 E HN 0.785 nan 8.360 nan 0.000 0.449 119 E N 0.472 120.634 120.200 -0.063 0.000 2.077 119 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 119 E C 1.447 178.001 176.600 -0.078 0.000 0.989 119 E CA 0.932 57.300 56.400 -0.054 0.000 0.800 119 E CB 0.229 29.894 29.700 -0.059 0.000 0.746 119 E HN 0.069 nan 8.360 nan 0.000 0.452 120 E N 0.467 120.585 120.200 -0.136 0.000 2.447 120 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 120 E C -0.083 176.389 176.600 -0.214 0.000 1.028 120 E CA 0.003 56.317 56.400 -0.143 0.000 0.876 120 E CB 0.109 29.731 29.700 -0.131 0.000 0.885 120 E HN 0.256 nan 8.360 nan 0.000 0.500 121 N N 0.616 119.108 118.700 -0.346 0.000 2.696 121 N HA -0.176 4.563 4.740 -0.001 0.000 0.256 121 N C -0.872 174.206 175.510 -0.720 0.000 1.031 121 N CA 0.731 53.524 53.050 -0.429 0.000 0.730 121 N CB -1.101 37.415 38.487 0.048 0.000 0.894 121 N HN 0.079 nan 8.380 nan 0.000 0.544 122 V N -0.909 118.274 119.914 -1.218 0.000 3.167 122 V HA 0.723 4.842 4.120 -0.001 0.000 0.293 122 V C -0.907 174.869 176.094 -0.530 0.000 1.379 122 V CA -0.364 61.536 62.300 -0.665 0.000 1.019 122 V CB 2.100 33.778 31.823 -0.242 0.000 1.115 122 V HN 0.410 nan 8.190 nan 0.000 0.442 123 A N 4.565 127.351 122.820 -0.057 0.000 2.388 123 A HA 0.791 5.111 4.320 -0.001 0.000 0.257 123 A C -0.280 177.288 177.584 -0.027 0.000 1.095 123 A CA -0.112 51.978 52.037 0.088 0.000 0.791 123 A CB 0.515 19.613 19.000 0.164 0.000 1.029 123 A HN 0.870 nan 8.150 nan 0.000 0.489 124 Q N 0.189 119.972 119.800 -0.029 0.000 2.456 124 Q HA 0.633 4.972 4.340 -0.001 0.000 0.283 124 Q C -1.169 174.552 176.000 -0.465 0.000 1.084 124 Q CA -0.990 54.692 55.803 -0.202 0.000 0.801 124 Q CB 2.717 31.508 28.738 0.087 0.000 1.434 124 Q HN 0.862 nan 8.270 nan 0.000 0.419 125 K N -1.773 117.999 120.400 -1.047 0.000 2.889 125 K HA 0.321 4.640 4.320 -0.001 0.000 0.290 125 K C -1.265 174.692 176.600 -1.072 0.000 1.035 125 K CA -0.760 54.898 56.287 -1.048 0.000 0.776 125 K CB -0.170 32.097 32.500 -0.390 0.000 1.457 125 K HN 0.593 nan 8.250 nan 0.000 0.363 126 C N 1.912 120.947 119.300 -0.441 0.000 2.334 126 C HA 0.156 4.615 4.460 -0.001 0.000 0.395 126 C C 1.525 176.450 174.990 -0.108 0.000 1.507 126 C CA 1.240 60.185 59.018 -0.122 0.000 1.494 126 C CB -1.051 26.729 27.740 0.067 0.000 2.509 126 C HN 0.756 nan 8.230 nan 0.000 0.599 127 T N 2.175 116.722 114.554 -0.012 0.000 3.040 127 T HA 0.137 4.486 4.350 -0.001 0.000 0.266 127 T C 0.889 175.632 174.700 0.071 0.000 1.005 127 T CA 0.301 62.434 62.100 0.055 0.000 0.906 127 T CB -0.208 68.672 68.868 0.021 0.000 1.082 127 T HN 0.964 nan 8.240 nan 0.000 0.531 128 M N 1.313 120.938 119.600 0.041 0.000 2.461 128 M HA -0.234 4.245 4.480 -0.001 0.000 0.203 128 M C -0.005 176.163 176.300 -0.220 0.000 0.428 128 M CA 0.312 55.518 55.300 -0.156 0.000 0.509 128 M CB -2.195 30.152 32.600 -0.423 0.000 1.851 128 M HN 0.666 nan 8.290 nan 0.000 0.834 129 C N -0.733 118.509 119.300 -0.097 0.000 3.447 129 C HA -0.190 4.269 4.460 -0.001 0.000 0.270 129 C C 2.035 176.777 174.990 -0.412 0.000 1.417 129 C CA 0.566 59.458 59.018 -0.210 0.000 2.101 129 C CB -3.093 24.360 27.740 -0.477 0.000 1.375 129 C HN 0.913 nan 8.230 nan 0.000 0.564 130 A N 1.153 123.851 122.820 -0.204 0.000 1.978 130 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 130 A C 2.096 179.426 177.584 -0.424 0.000 1.170 130 A CA 2.007 53.940 52.037 -0.175 0.000 0.636 130 A CB -0.595 18.496 19.000 0.152 0.000 0.810 130 A HN 1.030 nan 8.150 nan 0.000 0.448 131 H N -0.610 117.856 119.070 -1.006 0.000 2.421 131 H HA 0.006 4.561 4.556 -0.001 0.000 0.298 131 H C 1.751 176.617 175.328 -0.769 0.000 1.087 131 H CA 1.501 56.770 56.048 -1.299 0.000 1.330 131 H CB -0.741 28.104 29.762 -1.529 0.000 1.388 131 H HN 0.469 nan 8.280 nan 0.000 0.526 132 L N 0.285 120.685 121.223 -1.371 0.000 2.127 132 L HA -0.007 4.333 4.340 -0.001 0.000 0.203 132 L C 2.845 179.438 176.870 -0.461 0.000 1.080 132 L CA 0.377 54.557 54.840 -1.100 0.000 0.768 132 L CB -0.217 40.882 42.059 -1.600 0.000 0.924 132 L HN 0.136 nan 8.230 nan 0.000 0.444 133 L N -0.335 120.663 121.223 -0.374 0.000 2.201 133 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 133 L C 1.300 178.172 176.870 0.004 0.000 1.105 133 L CA 0.802 55.572 54.840 -0.117 0.000 0.775 133 L CB -0.464 41.462 42.059 -0.222 0.000 0.913 133 L HN 0.265 nan 8.230 nan 0.000 0.440 134 D N -0.812 119.559 120.400 -0.048 0.000 2.328 134 D HA 0.000 4.639 4.640 -0.001 0.000 0.226 134 D C 0.226 176.547 176.300 0.035 0.000 1.066 134 D CA 0.558 54.590 54.000 0.053 0.000 0.861 134 D CB 0.068 40.949 40.800 0.135 0.000 0.912 134 D HN 0.133 nan 8.370 nan 0.000 0.521 135 D N 0.749 121.143 120.400 -0.011 0.000 2.471 135 D HA 0.054 4.693 4.640 -0.001 0.000 0.245 135 D C 0.989 177.325 176.300 0.060 0.000 1.116 135 D CA -0.304 53.705 54.000 0.016 0.000 0.853 135 D CB 1.353 42.131 40.800 -0.035 0.000 1.123 135 D HN -0.265 nan 8.370 nan 0.000 0.540 136 E N 1.520 121.754 120.200 0.056 0.000 2.209 136 E HA -0.111 4.239 4.350 -0.001 0.000 0.196 136 E C 1.484 178.111 176.600 0.044 0.000 0.993 136 E CA 0.712 57.142 56.400 0.049 0.000 0.819 136 E CB 0.181 29.903 29.700 0.037 0.000 0.745 136 E HN 0.399 nan 8.360 nan 0.000 0.477 137 S N 0.124 115.858 115.700 0.057 0.000 2.419 137 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 137 S C 0.655 175.311 174.600 0.094 0.000 1.016 137 S CA 0.221 58.457 58.200 0.060 0.000 0.974 137 S CB -0.249 62.990 63.200 0.066 0.000 0.786 137 S HN 0.452 nan 8.310 nan 0.000 0.492 138 W N 2.887 124.116 121.300 -0.119 0.000 2.351 138 W HA 0.382 5.042 4.660 -0.001 0.000 0.421 138 W C 1.078 177.507 176.519 -0.150 0.000 1.000 138 W CA -0.650 56.592 57.345 -0.173 0.000 1.610 138 W CB -0.130 29.180 29.460 -0.251 0.000 1.700 138 W HN 0.246 nan 8.180 nan 0.000 0.351 139 A N 6.334 128.898 122.820 -0.427 0.000 1.917 139 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 139 A C -0.345 176.882 177.584 -0.595 0.000 1.182 139 A CA 1.581 53.363 52.037 -0.424 0.000 0.633 139 A CB -1.681 17.129 19.000 -0.318 0.000 0.819 139 A HN 0.493 nan 8.150 nan 0.000 0.448 140 P HA -0.104 nan 4.420 nan 0.000 0.221 140 P C 0.068 177.064 177.300 -0.507 0.000 1.145 140 P CA 1.076 63.648 63.100 -0.880 0.000 0.795 140 P CB -0.129 30.680 31.700 -1.485 0.000 0.775 141 K N -1.386 118.713 120.400 -0.502 0.000 3.016 141 K HA -0.200 4.119 4.320 -0.001 0.000 0.262 141 K C 0.286 176.937 176.600 0.086 0.000 1.043 141 K CA 0.717 56.978 56.287 -0.044 0.000 0.761 141 K CB -1.920 30.595 32.500 0.025 0.000 1.230 141 K HN 0.415 nan 8.250 nan 0.000 0.485 142 M N -3.768 115.843 119.600 0.020 0.000 2.644 142 M HA 0.575 5.054 4.480 -0.001 0.000 0.273 142 M C -3.068 173.097 176.300 -0.225 0.000 1.253 142 M CA -2.473 52.675 55.300 -0.254 0.000 0.852 142 M CB 2.310 34.835 32.600 -0.126 0.000 1.708 142 M HN -0.355 nan 8.290 nan 0.000 0.471 143 P HA 0.247 nan 4.420 nan 0.000 0.273 143 P C -0.015 177.143 177.300 -0.237 0.000 1.250 143 P CA -0.431 62.389 63.100 -0.466 0.000 0.793 143 P CB 0.489 31.847 31.700 -0.569 0.000 1.011 144 R N 0.322 120.691 120.500 -0.218 0.000 2.120 144 R HA -0.086 4.253 4.340 -0.001 0.000 0.234 144 R C 1.930 178.165 176.300 -0.108 0.000 1.123 144 R CA 1.214 57.253 56.100 -0.100 0.000 0.975 144 R CB -1.892 28.320 30.300 -0.148 0.000 0.866 144 R HN 0.554 nan 8.270 nan 0.000 0.446 145 C N 0.653 119.817 119.300 -0.227 0.000 2.396 145 C HA -0.136 4.324 4.460 -0.001 0.000 0.281 145 C C 2.899 177.581 174.990 -0.513 0.000 1.208 145 C CA 0.965 59.759 59.018 -0.374 0.000 1.754 145 C CB -1.444 25.840 27.740 -0.760 0.000 2.044 145 C HN 0.534 nan 8.230 nan 0.000 0.449 146 A N -0.484 121.896 122.820 -0.733 0.000 1.917 146 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 146 A C 2.168 179.688 177.584 -0.107 0.000 1.182 146 A CA 2.247 54.006 52.037 -0.462 0.000 0.633 146 A CB -1.217 17.611 19.000 -0.288 0.000 0.819 146 A HN 0.865 nan 8.150 nan 0.000 0.448 147 H N -1.031 117.943 119.070 -0.159 0.000 2.395 147 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 147 H C 1.583 176.871 175.328 -0.066 0.000 1.070 147 H CA 1.429 57.432 56.048 -0.074 0.000 1.356 147 H CB 0.123 29.898 29.762 0.022 0.000 1.401 147 H HN 0.448 nan 8.280 nan 0.000 0.524 148 N N 0.125 118.785 118.700 -0.067 0.000 2.457 148 N HA -0.057 4.682 4.740 -0.001 0.000 0.180 148 N C 0.295 175.748 175.510 -0.095 0.000 1.050 148 N CA 0.052 53.045 53.050 -0.095 0.000 0.906 148 N CB -0.233 38.234 38.487 -0.033 0.000 0.968 148 N HN 0.148 nan 8.380 nan 0.000 0.445 149 C N -0.019 119.247 119.300 -0.056 0.000 2.611 149 C HA 0.239 4.698 4.460 -0.001 0.000 0.416 149 C C 1.854 176.741 174.990 -0.173 0.000 1.366 149 C CA 0.089 59.096 59.018 -0.019 0.000 1.761 149 C CB -0.230 27.563 27.740 0.088 0.000 2.619 149 C HN 0.553 nan 8.230 nan 0.000 0.606 150 G N 1.930 110.636 108.800 -0.157 0.000 3.192 150 G HA2 0.118 4.077 3.960 -0.001 0.000 0.239 150 G HA3 0.118 4.077 3.960 -0.001 0.000 0.239 150 G C 0.912 175.667 174.900 -0.242 0.000 1.084 150 G CA 0.093 45.055 45.100 -0.230 0.000 0.784 150 G HN 0.694 nan 8.290 nan 0.000 0.540 151 S N 0.477 116.080 115.700 -0.162 0.000 2.593 151 S HA 0.249 4.718 4.470 -0.001 0.000 0.236 151 S C 0.362 175.080 174.600 0.196 0.000 0.991 151 S CA -0.689 57.541 58.200 0.050 0.000 0.963 151 S CB -0.171 63.077 63.200 0.079 0.000 0.865 151 S HN 0.358 nan 8.310 nan 0.000 0.488 152 F N -0.052 119.935 119.950 0.061 0.000 3.090 152 F HA -0.235 4.292 4.527 -0.001 0.000 0.282 152 F C 1.157 176.984 175.800 0.045 0.000 0.923 152 F CA -0.112 57.927 58.000 0.064 0.000 0.977 152 F CB -2.368 36.659 39.000 0.046 0.000 0.954 152 F HN 0.106 nan 8.300 nan 0.000 0.695 153 V N -1.973 117.998 119.914 0.094 0.000 2.535 153 V HA -0.129 3.991 4.120 -0.001 0.000 0.246 153 V C 0.990 176.997 176.094 -0.144 0.000 1.045 153 V CA 1.320 63.575 62.300 -0.075 0.000 1.058 153 V CB -0.233 31.428 31.823 -0.271 0.000 0.689 153 V HN 0.310 nan 8.190 nan 0.000 0.461 154 Y N 0.160 120.511 120.300 0.085 0.000 2.310 154 Y HA 0.535 5.084 4.550 -0.001 0.000 0.326 154 Y C 0.360 176.337 175.900 0.128 0.000 1.151 154 Y CA -0.577 57.582 58.100 0.098 0.000 1.195 154 Y CB 0.903 39.416 38.460 0.088 0.000 1.210 154 Y HN 0.069 nan 8.280 nan 0.000 0.483 155 E N 3.416 123.803 120.200 0.311 0.000 2.267 155 E HA 0.253 4.602 4.350 -0.001 0.000 0.248 155 E C -1.932 174.844 176.600 0.293 0.000 0.899 155 E CA -0.582 55.963 56.400 0.242 0.000 0.764 155 E CB 0.629 30.418 29.700 0.148 0.000 1.227 155 E HN 0.511 nan 8.360 nan 0.000 0.421 156 F N 6.032 126.071 119.950 0.147 0.000 2.415 156 F HA 0.470 4.996 4.527 -0.001 0.000 0.348 156 F C -1.457 174.432 175.800 0.149 0.000 1.119 156 F CA -0.638 57.445 58.000 0.138 0.000 1.069 156 F CB 0.456 39.509 39.000 0.089 0.000 1.124 156 F HN 0.329 nan 8.300 nan 0.000 0.472 157 L N 3.373 124.334 121.223 -0.436 0.000 2.415 157 L HA 0.606 4.946 4.340 -0.001 0.000 0.256 157 L C -1.284 175.430 176.870 -0.260 0.000 1.010 157 L CA -1.430 53.269 54.840 -0.236 0.000 0.826 157 L CB 1.698 43.725 42.059 -0.054 0.000 1.405 157 L HN 0.493 nan 8.230 nan 0.000 0.410 158 K N 0.145 120.467 120.400 -0.130 0.000 2.535 158 K HA 0.758 5.077 4.320 -0.001 0.000 0.253 158 K C -1.105 175.450 176.600 -0.075 0.000 0.953 158 K CA -0.072 56.105 56.287 -0.184 0.000 0.863 158 K CB 1.500 33.819 32.500 -0.301 0.000 1.111 158 K HN 0.940 nan 8.250 nan 0.000 0.431 159 T N 0.573 115.145 114.554 0.029 0.000 2.645 159 T HA 0.369 4.718 4.350 -0.001 0.000 0.300 159 T C -0.953 173.804 174.700 0.096 0.000 1.210 159 T CA -0.438 61.680 62.100 0.029 0.000 1.034 159 T CB 1.081 69.942 68.868 -0.012 0.000 1.537 159 T HN 0.615 nan 8.240 nan 0.000 0.492 160 T N 0.653 115.228 114.554 0.034 0.000 2.899 160 T HA 0.469 4.818 4.350 -0.001 0.000 0.284 160 T C -1.969 172.753 174.700 0.037 0.000 1.004 160 T CA -1.300 60.827 62.100 0.046 0.000 1.043 160 T CB 0.859 69.730 68.868 0.005 0.000 1.013 160 T HN 0.298 nan 8.240 nan 0.000 0.518 161 P HA -0.080 nan 4.420 nan 0.000 0.216 161 P C 1.244 178.512 177.300 -0.053 0.000 1.150 161 P CA 1.011 64.145 63.100 0.057 0.000 0.837 161 P CB 0.085 31.848 31.700 0.105 0.000 0.786 162 E N -0.301 119.879 120.200 -0.033 0.000 2.051 162 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 162 E C 2.155 178.703 176.600 -0.088 0.000 0.991 162 E CA 1.643 58.014 56.400 -0.048 0.000 0.799 162 E CB -1.346 28.337 29.700 -0.028 0.000 0.748 162 E HN 0.132 nan 8.360 nan 0.000 0.449 163 A N 0.423 123.185 122.820 -0.097 0.000 1.902 163 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 163 A C 2.186 179.650 177.584 -0.201 0.000 1.181 163 A CA 1.947 53.912 52.037 -0.120 0.000 0.623 163 A CB -0.502 18.440 19.000 -0.097 0.000 0.818 163 A HN 0.269 nan 8.150 nan 0.000 0.443 164 M N 0.157 119.566 119.600 -0.318 0.000 2.132 164 M HA 0.031 4.510 4.480 -0.001 0.000 0.263 164 M C 2.153 178.216 176.300 -0.395 0.000 1.065 164 M CA 1.652 56.641 55.300 -0.518 0.000 1.122 164 M CB -0.653 31.310 32.600 -1.063 0.000 1.365 164 M HN 0.366 nan 8.290 nan 0.000 0.411 165 A N -0.028 122.635 122.820 -0.261 0.000 1.908 165 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 165 A C 2.279 179.776 177.584 -0.145 0.000 1.181 165 A CA 2.208 54.145 52.037 -0.166 0.000 0.627 165 A CB -0.907 18.043 19.000 -0.082 0.000 0.818 165 A HN 0.624 nan 8.150 nan 0.000 0.445 166 K N -0.187 120.134 120.400 -0.130 0.000 2.057 166 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 166 K C 2.181 178.712 176.600 -0.115 0.000 1.049 166 K CA 1.807 58.034 56.287 -0.099 0.000 0.931 166 K CB -0.203 32.248 32.500 -0.082 0.000 0.714 166 K HN 0.447 nan 8.250 nan 0.000 0.440 167 K N 0.423 120.726 120.400 -0.162 0.000 2.057 167 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 167 K C 1.918 178.413 176.600 -0.176 0.000 1.049 167 K CA 1.303 57.492 56.287 -0.164 0.000 0.931 167 K CB 0.032 32.406 32.500 -0.209 0.000 0.714 167 K HN 0.009 nan 8.250 nan 0.000 0.440 168 V N 1.504 121.269 119.914 -0.248 0.000 2.287 168 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 168 V C 2.334 178.373 176.094 -0.091 0.000 1.053 168 V CA 2.328 64.492 62.300 -0.227 0.000 1.027 168 V CB -0.495 31.168 31.823 -0.267 0.000 0.646 168 V HN 0.492 nan 8.190 nan 0.000 0.447 169 E N -0.120 120.037 120.200 -0.071 0.000 2.072 169 E HA -0.232 4.117 4.350 -0.001 0.000 0.191 169 E C 2.172 178.760 176.600 -0.021 0.000 0.985 169 E CA 1.426 57.808 56.400 -0.030 0.000 0.801 169 E CB -0.054 29.630 29.700 -0.026 0.000 0.750 169 E HN 0.725 nan 8.360 nan 0.000 0.452 170 E N 0.181 120.360 120.200 -0.035 0.000 2.106 170 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 170 E C 1.711 178.305 176.600 -0.010 0.000 0.984 170 E CA 1.125 57.512 56.400 -0.022 0.000 0.806 170 E CB 0.041 29.722 29.700 -0.031 0.000 0.750 170 E HN 0.336 nan 8.360 nan 0.000 0.458 171 E N -0.485 119.705 120.200 -0.017 0.000 2.472 171 E HA 0.091 4.440 4.350 -0.001 0.000 0.196 171 E C 0.565 177.185 176.600 0.034 0.000 1.033 171 E CA 0.202 56.606 56.400 0.007 0.000 0.886 171 E CB 0.774 30.470 29.700 -0.006 0.000 0.944 171 E HN 0.302 nan 8.360 nan 0.000 0.492 172 G N 2.188 111.006 108.800 0.030 0.000 2.295 172 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.287 172 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.287 172 G C 0.097 175.055 174.900 0.098 0.000 1.055 172 G CA -0.007 45.131 45.100 0.063 0.000 0.922 172 G HN 0.147 nan 8.290 nan 0.000 0.503 173 L N -0.654 120.614 121.223 0.075 0.000 2.439 173 L HA 0.514 4.853 4.340 -0.001 0.000 0.269 173 L C 0.839 177.857 176.870 0.245 0.000 1.179 173 L CA 0.165 55.090 54.840 0.142 0.000 0.828 173 L CB 0.588 42.670 42.059 0.037 0.000 1.106 173 L HN 0.360 nan 8.230 nan 0.000 0.467 174 E N 0.761 121.154 120.200 0.322 0.000 2.392 174 E HA 0.623 4.972 4.350 -0.001 0.000 0.269 174 E C -1.257 175.547 176.600 0.339 0.000 0.924 174 E CA -0.811 55.774 56.400 0.309 0.000 0.784 174 E CB 2.820 32.661 29.700 0.236 0.000 1.292 174 E HN 0.385 nan 8.360 nan 0.000 0.447 175 V N -1.731 118.323 119.914 0.233 0.000 3.113 175 V HA 0.611 4.730 4.120 -0.001 0.000 0.316 175 V C -0.243 175.962 176.094 0.185 0.000 1.125 175 V CA -0.997 61.409 62.300 0.177 0.000 1.026 175 V CB 1.227 33.051 31.823 0.003 0.000 1.080 175 V HN 0.591 nan 8.190 nan 0.000 0.444 176 I N 1.483 122.172 120.570 0.198 0.000 2.474 176 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 176 I C 0.637 176.927 176.117 0.288 0.000 1.048 176 I CA -0.463 60.958 61.300 0.202 0.000 1.383 176 I CB 0.951 39.091 38.000 0.233 0.000 1.412 176 I HN 0.817 nan 8.210 nan 0.000 0.531 177 K N 3.806 124.308 120.400 0.170 0.000 3.689 177 K HA -0.181 4.138 4.320 -0.001 0.000 0.276 177 K C -2.117 174.553 176.600 0.118 0.000 0.932 177 K CA -0.216 56.127 56.287 0.093 0.000 0.758 177 K CB -1.036 31.433 32.500 -0.051 0.000 1.500 177 K HN 0.474 nan 8.250 nan 0.000 0.448 178 P HA -0.255 nan 4.420 nan 0.000 0.216 178 P C 1.322 178.668 177.300 0.075 0.000 1.150 178 P CA 1.299 64.460 63.100 0.103 0.000 0.837 178 P CB 0.062 31.821 31.700 0.098 0.000 0.786 179 E N 0.541 120.773 120.200 0.054 0.000 2.333 179 E HA -0.181 4.168 4.350 -0.001 0.000 0.200 179 E C 1.644 178.259 176.600 0.025 0.000 1.010 179 E CA 1.141 57.561 56.400 0.034 0.000 0.841 179 E CB -1.243 28.470 29.700 0.021 0.000 0.757 179 E HN 0.324 nan 8.360 nan 0.000 0.508 180 L N -0.008 121.229 121.223 0.024 0.000 2.313 180 L HA 0.111 4.450 4.340 -0.001 0.000 0.214 180 L C 1.718 178.612 176.870 0.039 0.000 1.119 180 L CA 0.601 55.447 54.840 0.011 0.000 0.809 180 L CB -0.519 41.523 42.059 -0.029 0.000 0.933 180 L HN 0.382 nan 8.230 nan 0.000 0.449 181 G N 0.509 109.346 108.800 0.062 0.000 2.153 181 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 181 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 181 G C 0.921 175.866 174.900 0.076 0.000 0.994 181 G CA 0.728 45.867 45.100 0.065 0.000 0.698 181 G HN 0.413 nan 8.290 nan 0.000 0.521 182 T N -2.004 112.614 114.554 0.106 0.000 3.055 182 T HA 0.242 4.591 4.350 -0.001 0.000 0.265 182 T C 1.026 175.776 174.700 0.084 0.000 1.111 182 T CA 1.091 63.258 62.100 0.112 0.000 1.118 182 T CB -0.139 68.847 68.868 0.197 0.000 0.909 182 T HN 0.862 nan 8.240 nan 0.000 0.501 183 K N 1.273 121.721 120.400 0.080 0.000 4.361 183 K HA -0.099 4.220 4.320 -0.001 0.000 0.294 183 K C -2.723 173.878 176.600 0.001 0.000 0.970 183 K CA -0.111 56.208 56.287 0.054 0.000 0.913 183 K CB -1.348 31.198 32.500 0.076 0.000 1.583 183 K HN 0.384 nan 8.250 nan 0.000 0.438 184 P HA -0.080 nan 4.420 nan 0.000 0.268 184 P C 0.336 177.502 177.300 -0.222 0.000 1.208 184 P CA 0.069 63.066 63.100 -0.171 0.000 0.777 184 P CB 0.455 32.010 31.700 -0.242 0.000 0.875 185 R N 0.333 120.766 120.500 -0.111 0.000 2.472 185 R HA 0.273 4.612 4.340 -0.001 0.000 0.279 185 R C -0.747 175.592 176.300 0.065 0.000 0.953 185 R CA -0.099 56.038 56.100 0.063 0.000 1.088 185 R CB -0.064 30.272 30.300 0.060 0.000 1.197 185 R HN 0.120 nan 8.270 nan 0.000 0.536 186 V N 2.473 122.300 119.914 -0.145 0.000 2.347 186 V HA 0.341 4.460 4.120 -0.001 0.000 0.280 186 V C -1.032 174.880 176.094 -0.304 0.000 1.021 186 V CA -0.648 61.590 62.300 -0.103 0.000 0.847 186 V CB 0.499 32.271 31.823 -0.085 0.000 0.990 186 V HN 0.100 nan 8.190 nan 0.000 0.444 187 Y N 3.753 123.965 120.300 -0.147 0.000 2.496 187 Y HA 0.668 5.218 4.550 -0.001 0.000 0.331 187 Y C -0.442 175.245 175.900 -0.355 0.000 1.140 187 Y CA -0.879 57.149 58.100 -0.119 0.000 1.166 187 Y CB 1.607 40.062 38.460 -0.007 0.000 1.249 187 Y HN 0.503 nan 8.280 nan 0.000 0.479 188 Y N 0.666 121.093 120.300 0.211 0.000 2.409 188 Y HA 0.423 4.973 4.550 -0.001 0.000 0.343 188 Y C -0.196 175.775 175.900 0.119 0.000 0.973 188 Y CA -1.239 56.931 58.100 0.117 0.000 1.064 188 Y CB 1.904 40.401 38.460 0.062 0.000 1.207 188 Y HN 0.354 nan 8.280 nan 0.000 0.452 189 K N 2.642 123.167 120.400 0.209 0.000 2.159 189 K HA 0.300 4.619 4.320 -0.001 0.000 0.266 189 K C -0.254 176.429 176.600 0.137 0.000 0.975 189 K CA -0.333 56.047 56.287 0.155 0.000 0.865 189 K CB 0.506 33.067 32.500 0.102 0.000 1.087 189 K HN 0.826 nan 8.250 nan 0.000 0.446 190 N N 2.714 121.505 118.700 0.152 0.000 2.754 190 N HA -0.216 4.523 4.740 -0.001 0.000 0.248 190 N C 0.463 175.893 175.510 -0.134 0.000 1.093 190 N CA 0.462 53.539 53.050 0.046 0.000 0.699 190 N CB -0.961 37.504 38.487 -0.036 0.000 1.016 190 N HN 0.557 nan 8.380 nan 0.000 0.552 191 L N 0.589 121.857 121.223 0.073 0.000 2.265 191 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 191 L C 2.289 179.186 176.870 0.045 0.000 1.117 191 L CA 1.711 56.589 54.840 0.063 0.000 0.782 191 L CB -0.669 41.472 42.059 0.136 0.000 0.914 191 L HN 0.457 nan 8.230 nan 0.000 0.441 192 Y N -1.839 118.533 120.300 0.120 0.000 2.315 192 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 192 Y C 2.260 178.225 175.900 0.108 0.000 1.154 192 Y CA 0.897 59.060 58.100 0.106 0.000 1.229 192 Y CB -0.972 37.544 38.460 0.093 0.000 0.980 192 Y HN 0.000 nan 8.280 nan 0.000 0.540 193 R N -0.260 119.888 120.500 -0.586 0.000 2.127 193 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 193 R C 1.920 178.200 176.300 -0.032 0.000 1.134 193 R CA 1.626 57.536 56.100 -0.316 0.000 0.975 193 R CB -0.999 29.080 30.300 -0.368 0.000 0.865 193 R HN 0.544 nan 8.270 nan 0.000 0.447 194 F N 1.028 120.895 119.950 -0.138 0.000 2.437 194 F HA 0.077 4.604 4.527 -0.001 0.000 0.288 194 F C 1.801 177.572 175.800 -0.048 0.000 1.085 194 F CA 0.697 58.641 58.000 -0.093 0.000 1.430 194 F CB 0.370 39.301 39.000 -0.115 0.000 1.120 194 F HN -0.071 nan 8.300 nan 0.000 0.556 195 E N -0.276 119.995 120.200 0.119 0.000 2.400 195 E HA 0.018 4.368 4.350 -0.001 0.000 0.195 195 E C 0.424 177.046 176.600 0.037 0.000 1.012 195 E CA 0.269 56.708 56.400 0.065 0.000 0.875 195 E CB 0.351 30.128 29.700 0.128 0.000 0.859 195 E HN 0.110 nan 8.360 nan 0.000 0.498 196 K N 0.546 120.995 120.400 0.081 0.000 2.380 196 K HA 0.404 4.724 4.320 -0.001 0.000 0.243 196 K C 0.025 176.660 176.600 0.058 0.000 1.071 196 K CA -0.638 55.706 56.287 0.094 0.000 0.942 196 K CB 0.664 33.271 32.500 0.179 0.000 1.324 196 K HN -0.113 nan 8.250 nan 0.000 0.517 197 N N -0.405 118.328 118.700 0.055 0.000 2.629 197 N HA 0.418 5.157 4.740 -0.001 0.000 0.279 197 N C -1.126 174.416 175.510 0.053 0.000 1.344 197 N CA -0.412 52.621 53.050 -0.028 0.000 0.789 197 N CB 1.837 40.252 38.487 -0.121 0.000 1.508 197 N HN 0.464 nan 8.380 nan 0.000 0.516 198 Y N -2.620 117.678 120.300 -0.003 0.000 2.677 198 Y HA 0.790 5.340 4.550 -0.001 0.000 0.334 198 Y C -1.154 174.736 175.900 -0.016 0.000 1.154 198 Y CA -1.154 56.946 58.100 0.000 0.000 1.070 198 Y CB 0.718 39.185 38.460 0.013 0.000 1.294 198 Y HN 0.183 nan 8.280 nan 0.000 0.475 199 V N 0.945 121.051 119.914 0.322 0.000 2.709 199 V HA 0.819 4.938 4.120 -0.001 0.000 0.308 199 V C -1.098 175.112 176.094 0.194 0.000 1.062 199 V CA 0.226 62.661 62.300 0.225 0.000 0.901 199 V CB 1.785 33.738 31.823 0.216 0.000 1.003 199 V HN 1.234 nan 8.190 nan 0.000 0.425 200 T N 4.076 118.608 114.554 -0.036 0.000 2.816 200 T HA 0.947 5.296 4.350 -0.001 0.000 0.299 200 T C -0.901 173.406 174.700 -0.654 0.000 1.230 200 T CA 0.266 62.056 62.100 -0.518 0.000 1.007 200 T CB 1.758 70.413 68.868 -0.355 0.000 1.289 200 T HN 2.079 nan 8.240 nan 0.000 0.508 201 A N 0.121 122.336 122.820 -1.008 0.000 2.515 201 A HA 0.776 5.095 4.320 -0.001 0.000 0.292 201 A C -0.644 176.627 177.584 -0.521 0.000 1.065 201 A CA -0.300 51.364 52.037 -0.623 0.000 0.641 201 A CB 0.633 19.432 19.000 -0.335 0.000 1.306 201 A HN 1.375 nan 8.150 nan 0.000 0.441 202 G N 0.037 108.650 108.800 -0.312 0.000 2.626 202 G HA2 0.601 4.560 3.960 -0.001 0.000 0.304 202 G HA3 0.601 4.560 3.960 -0.001 0.000 0.304 202 G C -1.245 173.710 174.900 0.090 0.000 1.385 202 G CA -0.350 44.673 45.100 -0.129 0.000 0.957 202 G HN 0.503 nan 8.290 nan 0.000 0.504 203 I N 2.000 122.662 120.570 0.154 0.000 2.331 203 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 203 I C 0.098 176.330 176.117 0.190 0.000 0.998 203 I CA -0.364 61.030 61.300 0.158 0.000 1.267 203 I CB 1.520 39.629 38.000 0.182 0.000 1.386 203 I HN 0.219 nan 8.210 nan 0.000 0.476 204 L N 6.491 127.786 121.223 0.121 0.000 2.346 204 L HA 0.706 5.045 4.340 -0.001 0.000 0.276 204 L C -0.911 175.973 176.870 0.024 0.000 1.006 204 L CA -0.939 53.955 54.840 0.090 0.000 0.817 204 L CB 1.989 44.060 42.059 0.020 0.000 1.272 204 L HN 0.169 nan 8.230 nan 0.000 0.421 205 V N 2.441 122.385 119.914 0.050 0.000 2.443 205 V HA 0.248 4.367 4.120 -0.001 0.000 0.293 205 V C -0.029 176.079 176.094 0.022 0.000 1.021 205 V CA -0.398 61.888 62.300 -0.024 0.000 0.848 205 V CB 1.351 33.105 31.823 -0.115 0.000 0.998 205 V HN 0.904 nan 8.190 nan 0.000 0.424 206 Q N 3.433 123.230 119.800 -0.006 0.000 2.457 206 Q HA -0.283 4.056 4.340 -0.001 0.000 0.283 206 Q C 1.271 177.272 176.000 0.002 0.000 1.234 206 Q CA 0.900 56.705 55.803 0.002 0.000 0.877 206 Q CB -1.346 27.402 28.738 0.017 0.000 1.250 206 Q HN 1.616 nan 8.270 nan 0.000 0.481 207 G N -1.062 107.730 108.800 -0.014 0.000 2.225 207 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 207 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 207 G C -0.165 174.720 174.900 -0.025 0.000 0.988 207 G CA 0.337 45.416 45.100 -0.035 0.000 0.625 207 G HN 0.422 nan 8.290 nan 0.000 0.527 208 D N -0.174 120.241 120.400 0.025 0.000 2.340 208 D HA 0.493 5.132 4.640 -0.001 0.000 0.240 208 D C 0.596 176.961 176.300 0.109 0.000 1.001 208 D CA -0.266 53.767 54.000 0.054 0.000 0.888 208 D CB 1.462 42.301 40.800 0.065 0.000 1.310 208 D HN 0.182 nan 8.370 nan 0.000 0.474 209 C N 1.683 121.055 119.300 0.120 0.000 2.590 209 C HA 0.040 4.499 4.460 -0.001 0.000 0.411 209 C C 0.466 175.569 174.990 0.188 0.000 1.420 209 C CA -0.299 58.820 59.018 0.169 0.000 1.643 209 C CB -1.600 26.242 27.740 0.169 0.000 2.528 209 C HN 0.371 nan 8.230 nan 0.000 0.606 210 F N 3.529 123.516 119.950 0.063 0.000 2.385 210 F HA 0.358 4.885 4.527 -0.001 0.000 0.360 210 F C 0.357 176.190 175.800 0.056 0.000 1.122 210 F CA -0.337 57.694 58.000 0.051 0.000 1.090 210 F CB 0.369 39.396 39.000 0.045 0.000 1.150 210 F HN 0.679 nan 8.300 nan 0.000 0.472 211 E N 3.769 123.673 120.200 -0.493 0.000 2.266 211 E HA 0.471 4.821 4.350 -0.001 0.000 0.277 211 E C 0.746 177.049 176.600 -0.496 0.000 1.018 211 E CA 0.265 56.469 56.400 -0.328 0.000 0.840 211 E CB 1.110 30.692 29.700 -0.197 0.000 1.082 211 E HN 0.974 nan 8.360 nan 0.000 0.395 212 G N 2.366 111.064 108.800 -0.168 0.000 2.157 212 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.248 212 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.248 212 G C 0.207 175.174 174.900 0.111 0.000 0.979 212 G CA 0.016 45.071 45.100 -0.075 0.000 0.650 212 G HN 0.792 nan 8.290 nan 0.000 0.529 213 A N 0.093 123.078 122.820 0.274 0.000 2.425 213 A HA 0.603 4.922 4.320 -0.001 0.000 0.249 213 A C 0.596 178.284 177.584 0.172 0.000 1.084 213 A CA 0.345 52.609 52.037 0.379 0.000 0.781 213 A CB 0.331 19.585 19.000 0.423 0.000 1.019 213 A HN 0.424 nan 8.150 nan 0.000 0.490 214 K N 1.409 121.884 120.400 0.125 0.000 2.276 214 K HA 0.474 4.793 4.320 -0.001 0.000 0.285 214 K C -1.050 175.568 176.600 0.030 0.000 1.062 214 K CA -0.243 56.086 56.287 0.070 0.000 0.918 214 K CB 1.309 33.846 32.500 0.061 0.000 1.055 214 K HN 0.407 nan 8.250 nan 0.000 0.477 215 V N 3.444 123.358 119.914 0.001 0.000 2.604 215 V HA 0.420 4.540 4.120 -0.001 0.000 0.305 215 V C -0.366 175.759 176.094 0.051 0.000 1.043 215 V CA -0.979 61.280 62.300 -0.068 0.000 0.888 215 V CB 1.843 33.430 31.823 -0.393 0.000 0.995 215 V HN 0.425 nan 8.190 nan 0.000 0.429 216 V N 5.046 124.951 119.914 -0.015 0.000 2.735 216 V HA 0.553 4.672 4.120 -0.001 0.000 0.310 216 V C -0.844 175.124 176.094 -0.210 0.000 1.061 216 V CA -0.679 61.565 62.300 -0.093 0.000 0.913 216 V CB 2.083 33.870 31.823 -0.060 0.000 1.005 216 V HN 0.687 nan 8.190 nan 0.000 0.428 217 L N 4.811 125.768 121.223 -0.443 0.000 2.313 217 L HA 0.646 4.986 4.340 -0.001 0.000 0.283 217 L C -0.416 176.345 176.870 -0.181 0.000 1.013 217 L CA 0.065 54.654 54.840 -0.418 0.000 0.816 217 L CB 1.199 42.719 42.059 -0.898 0.000 1.236 217 L HN 0.612 nan 8.230 nan 0.000 0.419 218 K N 2.760 123.138 120.400 -0.037 0.000 2.316 218 K HA 0.712 5.032 4.320 -0.001 0.000 0.251 218 K C -1.019 175.617 176.600 0.060 0.000 0.934 218 K CA -0.673 55.615 56.287 0.002 0.000 0.802 218 K CB 2.028 34.518 32.500 -0.016 0.000 1.171 218 K HN 0.654 nan 8.250 nan 0.000 0.426 219 S N 0.037 115.739 115.700 0.004 0.000 2.659 219 S HA 0.517 4.986 4.470 -0.001 0.000 0.312 219 S C 0.640 175.179 174.600 -0.101 0.000 1.114 219 S CA -0.165 57.966 58.200 -0.115 0.000 1.063 219 S CB 1.275 64.363 63.200 -0.187 0.000 0.996 219 S HN 0.930 nan 8.310 nan 0.000 0.478 220 G N 1.812 110.548 108.800 -0.107 0.000 2.168 220 G HA2 0.100 4.060 3.960 -0.001 0.000 0.257 220 G HA3 0.100 4.060 3.960 -0.001 0.000 0.257 220 G C 1.207 176.077 174.900 -0.051 0.000 0.997 220 G CA 0.678 45.732 45.100 -0.077 0.000 0.708 220 G HN 2.449 nan 8.290 nan 0.000 0.520 221 G N -1.134 107.640 108.800 -0.042 0.000 2.232 221 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.226 221 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.226 221 G C 0.304 175.187 174.900 -0.028 0.000 0.996 221 G CA 0.957 46.038 45.100 -0.031 0.000 0.626 221 G HN 1.793 nan 8.290 nan 0.000 0.509 222 K N 0.967 121.349 120.400 -0.030 0.000 2.182 222 K HA 0.685 5.005 4.320 -0.001 0.000 0.262 222 K C -0.119 176.463 176.600 -0.030 0.000 0.957 222 K CA -0.813 55.458 56.287 -0.027 0.000 0.842 222 K CB 2.371 34.856 32.500 -0.025 0.000 1.099 222 K HN 0.208 nan 8.250 nan 0.000 0.438 223 E N 2.145 122.324 120.200 -0.036 0.000 2.465 223 E HA -0.053 4.297 4.350 -0.001 0.000 0.260 223 E C -0.173 176.394 176.600 -0.055 0.000 0.980 223 E CA -0.142 56.224 56.400 -0.055 0.000 0.927 223 E CB 0.666 30.334 29.700 -0.053 0.000 0.934 223 E HN 0.543 nan 8.360 nan 0.000 0.459 224 V N 3.285 123.149 119.914 -0.083 0.000 3.612 224 V HA 0.392 4.511 4.120 -0.001 0.000 0.268 224 V C 0.177 176.191 176.094 -0.132 0.000 1.365 224 V CA 0.616 62.876 62.300 -0.067 0.000 1.044 224 V CB 0.255 32.080 31.823 0.004 0.000 0.820 224 V HN 0.732 nan 8.190 nan 0.000 0.444 225 A N 0.005 122.684 122.820 -0.234 0.000 2.567 225 A HA 0.788 5.107 4.320 -0.001 0.000 0.291 225 A C -0.740 176.668 177.584 -0.293 0.000 1.048 225 A CA 0.256 52.138 52.037 -0.259 0.000 0.661 225 A CB 1.344 20.125 19.000 -0.364 0.000 1.288 225 A HN 0.612 nan 8.150 nan 0.000 0.424 226 S N -0.570 115.120 115.700 -0.017 0.000 2.565 226 S HA 1.042 5.511 4.470 -0.001 0.000 0.269 226 S C -0.543 174.229 174.600 0.287 0.000 1.153 226 S CA 0.109 58.383 58.200 0.125 0.000 0.835 226 S CB 1.195 64.416 63.200 0.035 0.000 1.122 226 S HN 2.732 nan 8.310 nan 0.000 0.462 227 A N 0.897 123.865 122.820 0.248 0.000 2.540 227 A HA 0.777 5.096 4.320 -0.001 0.000 0.291 227 A C -1.840 175.788 177.584 0.073 0.000 1.083 227 A CA -0.898 51.223 52.037 0.140 0.000 0.650 227 A CB 0.892 19.957 19.000 0.108 0.000 1.292 227 A HN 0.825 nan 8.150 nan 0.000 0.435 228 E N 0.778 121.011 120.200 0.055 0.000 2.212 228 E HA 0.524 4.873 4.350 -0.001 0.000 0.268 228 E C -0.461 176.175 176.600 0.060 0.000 0.902 228 E CA -0.593 55.840 56.400 0.055 0.000 0.779 228 E CB 1.934 31.661 29.700 0.046 0.000 1.172 228 E HN 0.800 nan 8.360 nan 0.000 0.409 229 T N 0.467 115.075 114.554 0.090 0.000 2.930 229 T HA 0.065 4.414 4.350 -0.001 0.000 0.306 229 T C 0.447 175.177 174.700 0.049 0.000 1.045 229 T CA -0.857 61.307 62.100 0.106 0.000 1.134 229 T CB 0.309 69.280 68.868 0.173 0.000 0.961 229 T HN 0.493 nan 8.240 nan 0.000 0.545 230 N N 1.611 120.329 118.700 0.030 0.000 2.374 230 N HA 0.157 4.896 4.740 -0.001 0.000 0.284 230 N C 0.794 176.300 175.510 -0.007 0.000 1.280 230 N CA -1.168 51.894 53.050 0.020 0.000 0.963 230 N CB -0.322 38.162 38.487 -0.006 0.000 1.141 230 N HN 0.711 nan 8.380 nan 0.000 0.565 231 F N -3.080 116.794 119.950 -0.126 0.000 2.641 231 F HA 0.280 4.807 4.527 -0.001 0.000 0.298 231 F C 0.790 176.428 175.800 -0.270 0.000 1.146 231 F CA 0.081 57.938 58.000 -0.238 0.000 1.464 231 F CB -0.616 38.182 39.000 -0.337 0.000 1.101 231 F HN 0.255 nan 8.300 nan 0.000 0.585 232 F N 0.925 120.589 119.950 -0.476 0.000 2.664 232 F HA 0.399 4.925 4.527 -0.001 0.000 0.303 232 F C 1.865 177.597 175.800 -0.114 0.000 1.092 232 F CA 0.210 58.011 58.000 -0.331 0.000 1.305 232 F CB 0.370 39.090 39.000 -0.466 0.000 1.054 232 F HN 0.190 nan 8.300 nan 0.000 0.565 233 G N 1.018 109.864 108.800 0.076 0.000 2.168 233 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 233 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 233 G C -0.004 174.956 174.900 0.101 0.000 0.997 233 G CA 0.027 45.206 45.100 0.132 0.000 0.708 233 G HN 0.425 nan 8.290 nan 0.000 0.520 234 E N -0.851 119.361 120.200 0.021 0.000 2.227 234 E HA 0.729 5.078 4.350 -0.001 0.000 0.268 234 E C -0.104 176.469 176.600 -0.044 0.000 0.990 234 E CA -0.665 55.675 56.400 -0.099 0.000 0.856 234 E CB 1.189 30.767 29.700 -0.204 0.000 1.159 234 E HN 0.590 nan 8.360 nan 0.000 0.401 235 F N -0.973 118.853 119.950 -0.207 0.000 2.626 235 F HA 0.655 5.181 4.527 -0.001 0.000 0.311 235 F C -1.238 174.310 175.800 -0.419 0.000 1.088 235 F CA -1.184 56.615 58.000 -0.335 0.000 0.949 235 F CB 1.585 40.338 39.000 -0.412 0.000 1.322 235 F HN 0.223 nan 8.300 nan 0.000 0.461 236 K N 2.968 123.168 120.400 -0.333 0.000 2.615 236 K HA 0.467 4.787 4.320 -0.001 0.000 0.249 236 K C -2.437 174.028 176.600 -0.225 0.000 0.977 236 K CA -0.435 55.648 56.287 -0.341 0.000 0.833 236 K CB 1.199 33.483 32.500 -0.359 0.000 1.208 236 K HN 0.762 nan 8.250 nan 0.000 0.443 237 F N 3.300 123.346 119.950 0.161 0.000 2.334 237 F HA 0.245 4.771 4.527 -0.001 0.000 0.367 237 F C 0.706 176.555 175.800 0.081 0.000 1.115 237 F CA -0.698 57.359 58.000 0.095 0.000 1.116 237 F CB 1.037 40.085 39.000 0.080 0.000 1.230 237 F HN 0.478 nan 8.300 nan 0.000 0.484 238 D N 1.773 122.301 120.400 0.215 0.000 2.549 238 D HA 0.541 5.180 4.640 -0.001 0.000 0.270 238 D C 0.328 176.676 176.300 0.081 0.000 1.181 238 D CA 0.254 54.376 54.000 0.203 0.000 1.070 238 D CB 1.700 42.634 40.800 0.223 0.000 1.154 238 D HN 0.600 nan 8.370 nan 0.000 0.602 239 A N 0.096 122.996 122.820 0.134 0.000 2.822 239 A HA -0.191 4.129 4.320 -0.001 0.000 0.287 239 A C -0.221 177.395 177.584 0.053 0.000 1.479 239 A CA 0.687 52.760 52.037 0.061 0.000 0.779 239 A CB -2.292 16.558 19.000 -0.251 0.000 1.022 239 A HN 0.359 nan 8.150 nan 0.000 0.532 240 L N 0.635 121.894 121.223 0.061 0.000 2.307 240 L HA 0.417 4.756 4.340 -0.001 0.000 0.282 240 L C 0.396 177.330 176.870 0.107 0.000 1.051 240 L CA -0.933 53.926 54.840 0.032 0.000 0.804 240 L CB 0.894 42.860 42.059 -0.154 0.000 1.197 240 L HN 0.305 nan 8.230 nan 0.000 0.431 241 D N 1.578 122.085 120.400 0.178 0.000 2.354 241 D HA 0.135 4.774 4.640 -0.001 0.000 0.247 241 D C -0.106 176.313 176.300 0.198 0.000 1.138 241 D CA -0.316 53.776 54.000 0.152 0.000 0.958 241 D CB 0.760 41.635 40.800 0.124 0.000 1.144 241 D HN 0.399 nan 8.370 nan 0.000 0.458 242 N N -0.179 118.592 118.700 0.119 0.000 2.453 242 N HA 0.428 5.168 4.740 -0.001 0.000 0.253 242 N C 0.614 176.176 175.510 0.087 0.000 1.252 242 N CA 0.259 53.375 53.050 0.110 0.000 0.917 242 N CB 1.165 39.682 38.487 0.049 0.000 1.117 242 N HN 0.627 nan 8.380 nan 0.000 0.442 243 G N -0.352 108.494 108.800 0.076 0.000 2.362 243 G HA2 0.030 3.989 3.960 -0.001 0.000 0.288 243 G HA3 0.030 3.989 3.960 -0.001 0.000 0.288 243 G C -1.740 173.110 174.900 -0.084 0.000 1.305 243 G CA -0.774 44.282 45.100 -0.074 0.000 0.910 243 G HN 0.546 nan 8.290 nan 0.000 0.518 244 E N -0.674 119.381 120.200 -0.241 0.000 2.191 244 E HA 0.718 5.067 4.350 -0.001 0.000 0.274 244 E C -1.313 175.090 176.600 -0.329 0.000 0.948 244 E CA -0.724 55.595 56.400 -0.134 0.000 0.802 244 E CB 1.293 30.943 29.700 -0.083 0.000 1.137 244 E HN 0.448 nan 8.360 nan 0.000 0.397 245 Y N 0.471 120.774 120.300 0.004 0.000 2.638 245 Y HA 0.413 4.962 4.550 -0.001 0.000 0.339 245 Y C -0.251 175.652 175.900 0.006 0.000 1.084 245 Y CA -0.836 57.263 58.100 -0.002 0.000 1.068 245 Y CB 2.558 41.020 38.460 0.004 0.000 1.294 245 Y HN 0.334 nan 8.280 nan 0.000 0.480 246 T N 1.630 116.286 114.554 0.170 0.000 2.848 246 T HA 0.591 4.941 4.350 -0.001 0.000 0.285 246 T C -1.260 173.493 174.700 0.088 0.000 0.995 246 T CA -0.635 61.523 62.100 0.096 0.000 0.970 246 T CB 1.324 70.214 68.868 0.036 0.000 0.976 246 T HN 0.315 nan 8.240 nan 0.000 0.441 247 V N 3.738 123.715 119.914 0.106 0.000 2.417 247 V HA 0.441 4.560 4.120 -0.001 0.000 0.291 247 V C -0.158 175.989 176.094 0.089 0.000 1.024 247 V CA -0.734 61.632 62.300 0.111 0.000 0.861 247 V CB 1.565 33.525 31.823 0.228 0.000 0.985 247 V HN 0.848 nan 8.190 nan 0.000 0.436 248 E N 5.404 125.629 120.200 0.042 0.000 2.199 248 E HA 0.633 4.982 4.350 -0.001 0.000 0.265 248 E C -1.243 175.384 176.600 0.045 0.000 0.882 248 E CA -0.535 55.893 56.400 0.046 0.000 0.759 248 E CB 2.757 32.465 29.700 0.013 0.000 1.148 248 E HN 0.517 nan 8.360 nan 0.000 0.412 249 I N 1.930 122.562 120.570 0.102 0.000 2.509 249 I HA 0.297 4.466 4.170 -0.001 0.000 0.293 249 I C -0.663 175.498 176.117 0.074 0.000 1.020 249 I CA -0.661 60.687 61.300 0.080 0.000 1.088 249 I CB 1.847 39.918 38.000 0.117 0.000 1.267 249 I HN 0.434 nan 8.210 nan 0.000 0.430 250 D N 5.858 126.286 120.400 0.047 0.000 2.542 250 D HA 0.605 5.244 4.640 -0.001 0.000 0.252 250 D C -1.486 174.829 176.300 0.025 0.000 1.222 250 D CA -0.215 53.805 54.000 0.032 0.000 0.895 250 D CB 2.142 42.962 40.800 0.034 0.000 1.207 250 D HN 0.637 nan 8.370 nan 0.000 0.558 251 A N 3.463 126.245 122.820 -0.065 0.000 2.353 251 A HA 0.518 4.837 4.320 -0.001 0.000 0.299 251 A C -0.058 177.358 177.584 -0.280 0.000 1.089 251 A CA -0.466 51.437 52.037 -0.223 0.000 0.736 251 A CB 1.007 19.648 19.000 -0.599 0.000 1.195 251 A HN 0.517 nan 8.150 nan 0.000 0.447 252 D N 1.552 121.880 120.400 -0.120 0.000 2.751 252 D HA -0.188 4.451 4.640 -0.001 0.000 0.233 252 D C 1.260 177.536 176.300 -0.039 0.000 1.149 252 D CA 3.023 56.992 54.000 -0.052 0.000 0.682 252 D CB -1.166 39.550 40.800 -0.140 0.000 1.068 252 D HN 2.049 nan 8.370 nan 0.000 0.429 253 G N -0.971 107.819 108.800 -0.016 0.000 2.212 253 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.266 253 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.266 253 G C 0.363 175.252 174.900 -0.018 0.000 0.978 253 G CA 0.733 45.829 45.100 -0.007 0.000 0.632 253 G HN 0.492 nan 8.290 nan 0.000 0.537 254 K N 1.313 121.686 120.400 -0.046 0.000 2.201 254 K HA 0.539 4.858 4.320 -0.001 0.000 0.278 254 K C 0.471 177.068 176.600 -0.005 0.000 1.027 254 K CA 0.299 56.566 56.287 -0.034 0.000 0.909 254 K CB 1.283 33.741 32.500 -0.070 0.000 1.062 254 K HN 0.401 nan 8.250 nan 0.000 0.465 255 S N 2.185 117.903 115.700 0.030 0.000 2.621 255 S HA 0.537 5.006 4.470 -0.001 0.000 0.302 255 S C -1.140 173.547 174.600 0.145 0.000 1.093 255 S CA -0.793 57.446 58.200 0.065 0.000 1.017 255 S CB 1.009 64.230 63.200 0.036 0.000 1.077 255 S HN 0.648 nan 8.310 nan 0.000 0.517 256 Y N 0.631 120.931 120.300 0.000 0.000 2.521 256 Y HA 0.548 5.097 4.550 -0.001 0.000 0.332 256 Y C -1.161 174.753 175.900 0.022 0.000 1.121 256 Y CA -0.121 57.989 58.100 0.015 0.000 1.037 256 Y CB 1.774 40.251 38.460 0.027 0.000 1.330 256 Y HN 1.223 nan 8.280 nan 0.000 0.452 257 S N 3.870 119.339 115.700 -0.386 0.000 2.537 257 S HA 0.759 5.228 4.470 -0.001 0.000 0.270 257 S C -2.004 172.400 174.600 -0.327 0.000 1.142 257 S CA -0.644 57.443 58.200 -0.189 0.000 0.870 257 S CB 2.542 65.683 63.200 -0.098 0.000 1.112 257 S HN 0.699 nan 8.310 nan 0.000 0.466 258 D N 0.438 120.787 120.400 -0.086 0.000 2.623 258 D HA 0.595 5.235 4.640 -0.001 0.000 0.241 258 D C -0.756 175.574 176.300 0.049 0.000 1.241 258 D CA -0.056 53.919 54.000 -0.041 0.000 0.788 258 D CB 2.189 43.007 40.800 0.030 0.000 1.413 258 D HN 0.819 nan 8.370 nan 0.000 0.429 259 T N -1.455 113.126 114.554 0.045 0.000 2.934 259 T HA 0.699 5.048 4.350 -0.001 0.000 0.283 259 T C -0.428 174.333 174.700 0.100 0.000 1.005 259 T CA -0.700 61.442 62.100 0.070 0.000 1.041 259 T CB 1.433 70.325 68.868 0.039 0.000 1.042 259 T HN 0.299 nan 8.240 nan 0.000 0.505 260 V N 1.539 121.532 119.914 0.132 0.000 2.851 260 V HA 0.606 4.725 4.120 -0.001 0.000 0.307 260 V C -1.329 174.862 176.094 0.160 0.000 1.129 260 V CA -0.749 61.634 62.300 0.138 0.000 0.932 260 V CB 2.165 34.082 31.823 0.156 0.000 1.024 260 V HN 0.963 nan 8.190 nan 0.000 0.426 261 V N 7.619 127.599 119.914 0.109 0.000 2.370 261 V HA 0.524 4.643 4.120 -0.001 0.000 0.283 261 V C -0.224 175.927 176.094 0.095 0.000 1.023 261 V CA -0.571 61.790 62.300 0.101 0.000 0.857 261 V CB 1.527 33.380 31.823 0.050 0.000 0.985 261 V HN 0.649 nan 8.190 nan 0.000 0.443 262 I N 4.283 124.940 120.570 0.145 0.000 2.312 262 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 262 I C -0.194 175.960 176.117 0.062 0.000 1.008 262 I CA -0.081 61.276 61.300 0.095 0.000 1.226 262 I CB 1.210 39.301 38.000 0.153 0.000 1.371 262 I HN 0.659 nan 8.210 nan 0.000 0.468 263 D N 6.189 126.598 120.400 0.014 0.000 2.443 263 D HA 0.209 4.848 4.640 -0.001 0.000 0.281 263 D C -0.118 176.169 176.300 -0.021 0.000 1.210 263 D CA -0.157 53.844 54.000 0.003 0.000 0.875 263 D CB 0.308 41.107 40.800 -0.001 0.000 1.125 263 D HN 0.409 nan 8.370 nan 0.000 0.503 264 D N 1.299 121.685 120.400 -0.024 0.000 2.983 264 D HA -0.212 4.428 4.640 -0.001 0.000 0.225 264 D C -0.387 175.864 176.300 -0.082 0.000 1.174 264 D CA 1.048 55.019 54.000 -0.049 0.000 0.831 264 D CB -0.463 40.310 40.800 -0.044 0.000 1.104 264 D HN 0.547 nan 8.370 nan 0.000 0.421 265 K N -0.546 119.799 120.400 -0.092 0.000 2.508 265 K HA 0.530 4.849 4.320 -0.001 0.000 0.260 265 K C -0.636 175.844 176.600 -0.200 0.000 0.949 265 K CA -0.627 55.578 56.287 -0.137 0.000 0.834 265 K CB 2.164 34.602 32.500 -0.102 0.000 1.365 265 K HN -0.202 nan 8.250 nan 0.000 0.437 266 S N 0.944 116.445 115.700 -0.333 0.000 2.578 266 S HA 0.495 4.964 4.470 -0.001 0.000 0.283 266 S C -0.584 173.784 174.600 -0.387 0.000 1.195 266 S CA -0.796 57.063 58.200 -0.570 0.000 1.050 266 S CB 1.431 63.838 63.200 -1.322 0.000 1.012 266 S HN 0.265 nan 8.310 nan 0.000 0.511 267 V N 2.315 122.059 119.914 -0.282 0.000 2.555 267 V HA 0.422 4.541 4.120 -0.001 0.000 0.302 267 V C -0.684 175.374 176.094 -0.061 0.000 1.038 267 V CA -0.810 61.417 62.300 -0.122 0.000 0.887 267 V CB 1.986 33.782 31.823 -0.044 0.000 0.991 267 V HN 0.854 nan 8.190 nan 0.000 0.434 268 D N 3.295 123.659 120.400 -0.061 0.000 2.414 268 D HA 0.388 5.027 4.640 -0.001 0.000 0.232 268 D C 0.638 176.892 176.300 -0.076 0.000 1.070 268 D CA -0.330 53.619 54.000 -0.084 0.000 0.839 268 D CB 1.484 42.217 40.800 -0.113 0.000 1.079 268 D HN 0.396 nan 8.370 nan 0.000 0.521 269 L N 3.144 124.325 121.223 -0.071 0.000 2.552 269 L HA 0.270 4.609 4.340 -0.001 0.000 0.227 269 L C 1.573 178.409 176.870 -0.057 0.000 1.146 269 L CA 0.403 55.235 54.840 -0.014 0.000 0.858 269 L CB -1.001 41.099 42.059 0.068 0.000 0.969 269 L HN 0.725 nan 8.230 nan 0.000 0.451 270 G N 0.138 108.839 108.800 -0.164 0.000 2.593 270 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.237 270 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.237 270 G C -0.401 174.339 174.900 -0.266 0.000 1.312 270 G CA -0.616 44.342 45.100 -0.236 0.000 0.896 270 G HN 0.025 nan 8.290 nan 0.000 0.574 271 F N 0.347 120.257 119.950 -0.068 0.000 2.438 271 F HA 0.552 5.078 4.527 -0.001 0.000 0.356 271 F C 1.212 176.958 175.800 -0.089 0.000 1.099 271 F CA -0.118 57.839 58.000 -0.071 0.000 1.185 271 F CB 0.879 39.848 39.000 -0.051 0.000 1.115 271 F HN 0.271 nan 8.300 nan 0.000 0.526 272 I N 4.956 125.561 120.570 0.059 0.000 2.330 272 I HA 0.187 4.356 4.170 -0.001 0.000 0.286 272 I C -0.490 175.562 176.117 -0.109 0.000 1.025 272 I CA -0.654 60.547 61.300 -0.165 0.000 1.197 272 I CB 0.759 38.528 38.000 -0.385 0.000 1.358 272 I HN 0.467 nan 8.210 nan 0.000 0.467 273 K N 7.638 127.992 120.400 -0.076 0.000 2.273 273 K HA 0.504 4.823 4.320 -0.001 0.000 0.287 273 K C -0.592 175.974 176.600 -0.056 0.000 1.089 273 K CA -0.195 56.065 56.287 -0.044 0.000 0.909 273 K CB 0.877 33.367 32.500 -0.016 0.000 1.123 273 K HN 0.501 nan 8.250 nan 0.000 0.473 274 L N 0.000 121.181 121.223 -0.071 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 274 L CB 0.000 41.993 42.059 -0.111 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502