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 3iei_1_G DATA FIRST_RESID 25 DATA SEQUENCE GVRGTCEDAS LCKRFAVSIG YWHDPYIQHF VRLSKERKAP EINRGYFARV DATA SEQUENCE HGVSQLIKAF LRKTECHCQI VNLGAGMDTT FWRLKDEDLL SSKYFEVDFP DATA SEQUENCE MIVTRKLHSI KCKPPLSSPI LELHSEDTLQ MDGHILDSKR YAVIGADLRD DATA SEQUENCE LSELEEKLKK CNMNTQLPTL LIAECVLVYM TPEQSANLLK WAANSFERAM DATA SEQUENCE FINYEQVNMG DRFGQIMIEN LRRRQCDLAG VETCKSLESQ KERLLSNGWE DATA SEQUENCE TASAVDMMEL YNRLPRAEVS RIESLEFLDE MELLEQLMRH YCLCWATKGG DATA SEQUENCE NELGLKEITY 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 25 G C 0.000 174.823 174.900 -0.128 0.000 0.946 25 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 26 V N 1.888 121.706 119.914 -0.160 0.000 2.287 26 V HA -0.140 3.981 4.120 0.001 0.000 0.248 26 V C 2.822 178.800 176.094 -0.194 0.000 1.053 26 V CA 2.461 64.600 62.300 -0.268 0.000 1.027 26 V CB -0.604 31.141 31.823 -0.129 0.000 0.646 26 V HN 0.298 nan 8.190 nan 0.000 0.447 27 R N 0.192 120.610 120.500 -0.136 0.000 2.081 27 R HA -0.120 4.220 4.340 0.001 0.000 0.235 27 R C 2.480 178.749 176.300 -0.051 0.000 1.131 27 R CA 1.426 57.484 56.100 -0.069 0.000 0.960 27 R CB -0.908 29.300 30.300 -0.155 0.000 0.856 27 R HN 0.605 nan 8.270 nan 0.000 0.436 28 G N 0.627 109.384 108.800 -0.072 0.000 2.499 28 G HA2 -0.315 3.645 3.960 0.001 0.000 0.221 28 G HA3 -0.315 3.645 3.960 0.001 0.000 0.221 28 G C 1.478 176.363 174.900 -0.026 0.000 1.109 28 G CA 1.501 46.576 45.100 -0.042 0.000 0.749 28 G HN 0.483 nan 8.290 nan 0.000 0.568 29 T N -2.032 112.484 114.554 -0.064 0.000 2.833 29 T HA -0.226 4.125 4.350 0.001 0.000 0.269 29 T C 2.389 177.117 174.700 0.047 0.000 1.054 29 T CA 1.362 63.449 62.100 -0.021 0.000 1.135 29 T CB -0.905 67.880 68.868 -0.138 0.000 0.869 29 T HN 0.283 nan 8.240 nan 0.000 0.466 30 C N 1.582 120.905 119.300 0.038 0.000 2.413 30 C HA -0.078 4.382 4.460 0.001 0.000 0.277 30 C C 2.748 177.774 174.990 0.060 0.000 1.228 30 C CA 1.540 60.595 59.018 0.062 0.000 1.731 30 C CB -1.310 26.466 27.740 0.059 0.000 2.042 30 C HN 0.751 nan 8.230 nan 0.000 0.468 31 E N 0.002 120.229 120.200 0.045 0.000 2.085 31 E HA -0.276 4.074 4.350 0.001 0.000 0.194 31 E C 1.726 178.352 176.600 0.042 0.000 0.994 31 E CA 1.967 58.392 56.400 0.043 0.000 0.801 31 E CB -0.373 29.346 29.700 0.031 0.000 0.743 31 E HN 0.762 nan 8.360 nan 0.000 0.453 32 D N -0.181 120.248 120.400 0.049 0.000 2.104 32 D HA -0.152 4.489 4.640 0.001 0.000 0.194 32 D C 1.850 178.194 176.300 0.074 0.000 0.994 32 D CA 1.855 55.891 54.000 0.060 0.000 0.830 32 D CB -0.180 40.671 40.800 0.085 0.000 0.959 32 D HN 0.259 nan 8.370 nan 0.000 0.452 33 A N -0.249 122.646 122.820 0.124 0.000 1.883 33 A HA -0.167 4.153 4.320 0.001 0.000 0.217 33 A C 2.404 180.021 177.584 0.054 0.000 1.186 33 A CA 2.218 54.352 52.037 0.160 0.000 0.624 33 A CB -0.838 18.293 19.000 0.218 0.000 0.822 33 A HN 0.276 nan 8.150 nan 0.000 0.444 34 S N -0.137 115.600 115.700 0.062 0.000 2.368 34 S HA -0.099 4.371 4.470 0.001 0.000 0.225 34 S C 1.848 176.460 174.600 0.021 0.000 1.030 34 S CA 1.451 59.686 58.200 0.057 0.000 0.999 34 S CB -0.483 62.759 63.200 0.071 0.000 0.844 34 S HN 0.488 nan 8.310 nan 0.000 0.459 35 L N 0.662 121.888 121.223 0.005 0.000 2.046 35 L HA -0.178 4.163 4.340 0.001 0.000 0.208 35 L C 2.587 179.427 176.870 -0.051 0.000 1.077 35 L CA 0.997 55.830 54.840 -0.011 0.000 0.747 35 L CB -0.640 41.408 42.059 -0.017 0.000 0.896 35 L HN 0.418 nan 8.230 nan 0.000 0.432 36 C N -0.341 118.866 119.300 -0.156 0.000 2.446 36 C HA -0.133 4.328 4.460 0.001 0.000 0.277 36 C C 2.782 177.565 174.990 -0.344 0.000 1.275 36 C CA 0.598 59.415 59.018 -0.336 0.000 1.727 36 C CB -0.649 26.643 27.740 -0.748 0.000 2.010 36 C HN 0.428 nan 8.230 nan 0.000 0.486 37 K N 0.435 120.673 120.400 -0.269 0.000 2.025 37 K HA -0.141 4.179 4.320 0.001 0.000 0.207 37 K C 2.386 178.926 176.600 -0.101 0.000 1.049 37 K CA 1.088 57.366 56.287 -0.015 0.000 0.933 37 K CB -0.287 32.351 32.500 0.230 0.000 0.714 37 K HN 0.391 nan 8.250 nan 0.000 0.438 38 R N 0.298 120.767 120.500 -0.053 0.000 2.091 38 R HA -0.169 4.171 4.340 0.001 0.000 0.238 38 R C 2.217 178.453 176.300 -0.107 0.000 1.136 38 R CA 1.478 57.526 56.100 -0.088 0.000 0.959 38 R CB -0.289 29.993 30.300 -0.030 0.000 0.856 38 R HN 0.160 nan 8.270 nan 0.000 0.437 39 F N 0.926 120.773 119.950 -0.171 0.000 2.102 39 F HA -0.152 4.375 4.527 0.001 0.000 0.298 39 F C 2.149 177.856 175.800 -0.154 0.000 1.105 39 F CA 1.555 59.471 58.000 -0.140 0.000 1.239 39 F CB -0.470 38.464 39.000 -0.111 0.000 0.991 39 F HN 0.091 nan 8.300 nan 0.000 0.474 40 A N -0.134 122.575 122.820 -0.184 0.000 1.883 40 A HA -0.159 4.162 4.320 0.001 0.000 0.217 40 A C 2.308 179.645 177.584 -0.413 0.000 1.186 40 A CA 2.081 53.944 52.037 -0.290 0.000 0.624 40 A CB -1.432 17.404 19.000 -0.273 0.000 0.822 40 A HN 0.277 nan 8.150 nan 0.000 0.444 41 V N 1.031 120.531 119.914 -0.689 0.000 2.343 41 V HA -0.259 3.862 4.120 0.001 0.000 0.247 41 V C 3.000 178.864 176.094 -0.383 0.000 1.051 41 V CA 2.403 64.299 62.300 -0.673 0.000 1.036 41 V CB -0.967 30.459 31.823 -0.661 0.000 0.654 41 V HN 0.844 nan 8.190 nan 0.000 0.451 42 S N -0.080 115.410 115.700 -0.350 0.000 2.419 42 S HA -0.089 4.381 4.470 0.001 0.000 0.233 42 S C 1.797 176.224 174.600 -0.289 0.000 1.016 42 S CA 1.519 59.543 58.200 -0.294 0.000 0.974 42 S CB -0.571 62.459 63.200 -0.283 0.000 0.786 42 S HN 0.597 nan 8.310 nan 0.000 0.492 43 I N 1.008 121.382 120.570 -0.325 0.000 3.419 43 I HA 0.226 4.397 4.170 0.001 0.000 0.286 43 I C 1.815 177.801 176.117 -0.217 0.000 1.268 43 I CA 0.571 61.722 61.300 -0.248 0.000 1.414 43 I CB -0.349 37.546 38.000 -0.174 0.000 1.074 43 I HN 0.593 nan 8.210 nan 0.000 0.457 44 G N -0.013 108.668 108.800 -0.197 0.000 2.138 44 G HA2 -0.286 3.674 3.960 0.001 0.000 0.193 44 G HA3 -0.286 3.674 3.960 0.001 0.000 0.193 44 G C 0.425 175.225 174.900 -0.166 0.000 0.998 44 G CA -0.305 44.686 45.100 -0.182 0.000 0.668 44 G HN 0.249 nan 8.290 nan 0.000 0.516 45 Y N -0.924 119.300 120.300 -0.126 0.000 2.181 45 Y HA 0.265 4.816 4.550 0.001 0.000 0.288 45 Y C 1.648 177.783 175.900 0.391 0.000 1.146 45 Y CA 2.269 60.413 58.100 0.074 0.000 1.164 45 Y CB -0.005 38.596 38.460 0.234 0.000 0.982 45 Y HN 0.706 nan 8.280 nan 0.000 0.515 46 W N -3.059 118.430 121.300 0.315 0.000 3.074 46 W HA 0.389 5.049 4.660 0.001 0.000 0.332 46 W C -1.159 175.494 176.519 0.223 0.000 1.253 46 W CA -1.414 56.114 57.345 0.306 0.000 1.180 46 W CB 0.119 29.816 29.460 0.395 0.000 1.445 46 W HN -0.306 nan 8.180 nan 0.000 0.573 47 H N 2.300 121.563 119.070 0.321 0.000 2.668 47 H HA 0.247 4.803 4.556 0.001 0.000 0.303 47 H C -1.255 174.192 175.328 0.197 0.000 1.074 47 H CA 0.545 56.680 56.048 0.144 0.000 1.406 47 H CB 1.072 30.915 29.762 0.134 0.000 1.442 47 H HN 0.542 nan 8.280 nan 0.000 0.482 48 D N 7.618 127.801 120.400 -0.362 0.000 2.351 48 D HA 0.106 4.746 4.640 0.001 0.000 0.235 48 D C -2.237 173.824 176.300 -0.398 0.000 1.331 48 D CA -1.396 52.459 54.000 -0.243 0.000 0.959 48 D CB 1.439 42.280 40.800 0.067 0.000 1.432 48 D HN 0.358 nan 8.370 nan 0.000 0.544 49 P HA 0.062 nan 4.420 nan 0.000 0.249 49 P C 0.607 177.476 177.300 -0.718 0.000 1.229 49 P CA 0.312 63.016 63.100 -0.659 0.000 0.788 49 P CB 0.031 31.314 31.700 -0.696 0.000 1.072 50 Y N -1.052 119.131 120.300 -0.196 0.000 2.479 50 Y HA 0.212 4.762 4.550 0.001 0.000 0.283 50 Y C 2.386 178.147 175.900 -0.232 0.000 1.109 50 Y CA -0.141 57.831 58.100 -0.213 0.000 1.239 50 Y CB -0.452 37.864 38.460 -0.240 0.000 1.108 50 Y HN -0.176 nan 8.280 nan 0.000 0.548 51 I N 1.345 121.921 120.570 0.009 0.000 2.454 51 I HA -0.322 3.848 4.170 0.001 0.000 0.254 51 I C 2.425 178.513 176.117 -0.048 0.000 1.156 51 I CA 1.320 62.678 61.300 0.096 0.000 1.433 51 I CB -0.172 37.891 38.000 0.104 0.000 1.082 51 I HN 0.375 nan 8.210 nan 0.000 0.432 52 Q N -0.542 119.099 119.800 -0.266 0.000 2.234 52 Q HA -0.261 4.079 4.340 0.001 0.000 0.206 52 Q C 1.352 177.140 176.000 -0.353 0.000 0.980 52 Q CA 1.533 57.133 55.803 -0.338 0.000 0.869 52 Q CB -0.590 27.861 28.738 -0.477 0.000 0.912 52 Q HN 0.593 nan 8.270 nan 0.000 0.436 53 H N -1.301 117.618 119.070 -0.251 0.000 2.548 53 H HA 0.121 4.677 4.556 0.001 0.000 0.265 53 H C 0.576 175.645 175.328 -0.430 0.000 0.969 53 H CA 0.438 56.253 56.048 -0.389 0.000 1.155 53 H CB 0.136 29.559 29.762 -0.565 0.000 1.394 53 H HN 0.387 nan 8.280 nan 0.000 0.570 54 F N -0.486 119.475 119.950 0.018 0.000 2.727 54 F HA 0.254 4.781 4.527 0.001 0.000 0.302 54 F C 0.509 176.327 175.800 0.030 0.000 1.107 54 F CA -0.104 57.913 58.000 0.029 0.000 1.277 54 F CB 1.539 40.557 39.000 0.029 0.000 1.079 54 F HN -0.170 nan 8.300 nan 0.000 0.594 55 V N 1.004 121.018 119.914 0.165 0.000 3.023 55 V HA 0.319 4.439 4.120 0.001 0.000 0.294 55 V C -0.853 175.267 176.094 0.042 0.000 1.324 55 V CA -1.149 61.214 62.300 0.105 0.000 0.979 55 V CB 1.883 33.770 31.823 0.107 0.000 1.093 55 V HN 0.204 nan 8.190 nan 0.000 0.434 56 R N 4.092 124.614 120.500 0.035 0.000 2.774 56 R HA 0.455 4.795 4.340 0.001 0.000 0.269 56 R C -0.669 175.640 176.300 0.015 0.000 1.068 56 R CA -0.480 55.629 56.100 0.016 0.000 1.180 56 R CB 0.608 30.919 30.300 0.019 0.000 1.077 56 R HN 0.523 nan 8.270 nan 0.000 0.513 57 L N 1.594 122.823 121.223 0.011 0.000 2.278 57 L HA 0.168 4.508 4.340 0.001 0.000 0.287 57 L C -0.066 176.838 176.870 0.058 0.000 1.072 57 L CA 0.319 55.182 54.840 0.038 0.000 0.819 57 L CB 1.294 43.366 42.059 0.021 0.000 1.176 57 L HN 0.820 nan 8.230 nan 0.000 0.435 58 S N 3.915 119.659 115.700 0.075 0.000 2.560 58 S HA 0.126 4.597 4.470 0.001 0.000 0.284 58 S C 1.064 175.692 174.600 0.047 0.000 1.327 58 S CA 0.099 58.309 58.200 0.017 0.000 1.055 58 S CB 0.510 63.661 63.200 -0.082 0.000 0.868 58 S HN 0.828 nan 8.310 nan 0.000 0.506 59 K N 1.993 122.392 120.400 -0.001 0.000 2.308 59 K HA 0.190 4.510 4.320 0.001 0.000 0.197 59 K C 0.637 177.230 176.600 -0.012 0.000 1.049 59 K CA 0.214 56.516 56.287 0.025 0.000 0.991 59 K CB 0.117 32.626 32.500 0.015 0.000 0.836 59 K HN 0.646 nan 8.250 nan 0.000 0.500 60 E N 1.432 121.576 120.200 -0.094 0.000 2.392 60 E HA 0.077 4.427 4.350 0.001 0.000 0.256 60 E C -0.318 176.171 176.600 -0.185 0.000 1.145 60 E CA -0.027 56.305 56.400 -0.112 0.000 0.929 60 E CB 0.740 30.373 29.700 -0.112 0.000 0.998 60 E HN 0.074 nan 8.360 nan 0.000 0.442 61 R N 1.593 122.033 120.500 -0.099 0.000 2.490 61 R HA 0.232 4.573 4.340 0.001 0.000 0.280 61 R C -0.067 176.157 176.300 -0.127 0.000 1.077 61 R CA 0.232 56.293 56.100 -0.066 0.000 1.065 61 R CB 0.704 31.011 30.300 0.012 0.000 1.003 61 R HN 0.282 nan 8.270 nan 0.000 0.470 62 K N 0.683 121.026 120.400 -0.096 0.000 2.435 62 K HA 0.411 4.732 4.320 0.001 0.000 0.251 62 K C -0.972 175.664 176.600 0.059 0.000 0.954 62 K CA -0.839 55.407 56.287 -0.069 0.000 0.820 62 K CB 2.349 34.738 32.500 -0.186 0.000 1.292 62 K HN 0.611 nan 8.250 nan 0.000 0.436 63 A N 2.716 125.571 122.820 0.060 0.000 2.488 63 A HA 0.194 4.514 4.320 0.001 0.000 0.249 63 A C -1.859 175.792 177.584 0.112 0.000 1.083 63 A CA -0.943 51.144 52.037 0.085 0.000 0.768 63 A CB -0.142 18.902 19.000 0.073 0.000 1.017 63 A HN 0.452 nan 8.150 nan 0.000 0.496 64 P HA -0.163 nan 4.420 nan 0.000 0.219 64 P C 0.778 178.137 177.300 0.098 0.000 1.146 64 P CA 1.470 64.657 63.100 0.145 0.000 0.808 64 P CB 0.187 31.971 31.700 0.141 0.000 0.779 65 E N -0.524 119.715 120.200 0.064 0.000 2.118 65 E HA -0.159 4.192 4.350 0.001 0.000 0.195 65 E C 1.924 178.552 176.600 0.047 0.000 0.992 65 E CA 0.988 57.407 56.400 0.032 0.000 0.804 65 E CB -1.088 28.628 29.700 0.026 0.000 0.741 65 E HN 0.297 nan 8.360 nan 0.000 0.458 66 I N 1.167 121.787 120.570 0.084 0.000 2.252 66 I HA -0.250 3.920 4.170 0.001 0.000 0.245 66 I C 1.765 177.983 176.117 0.169 0.000 1.102 66 I CA 0.877 62.256 61.300 0.131 0.000 1.385 66 I CB -0.322 37.775 38.000 0.161 0.000 1.064 66 I HN 0.118 nan 8.210 nan 0.000 0.414 67 N N 1.013 119.748 118.700 0.058 0.000 2.142 67 N HA -0.126 4.614 4.740 0.001 0.000 0.186 67 N C 1.923 177.287 175.510 -0.242 0.000 1.023 67 N CA 1.163 54.099 53.050 -0.190 0.000 0.852 67 N CB -0.312 37.851 38.487 -0.539 0.000 0.998 67 N HN 0.371 nan 8.380 nan 0.000 0.424 68 R N 0.278 120.743 120.500 -0.057 0.000 2.096 68 R HA -0.035 4.306 4.340 0.001 0.000 0.235 68 R C 2.329 178.731 176.300 0.171 0.000 1.127 68 R CA 1.226 57.422 56.100 0.161 0.000 0.968 68 R CB -0.592 29.781 30.300 0.122 0.000 0.861 68 R HN 0.238 nan 8.270 nan 0.000 0.440 69 G N 0.154 108.981 108.800 0.046 0.000 2.446 69 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 69 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 69 G C 1.095 175.938 174.900 -0.094 0.000 1.168 69 G CA 0.699 45.769 45.100 -0.050 0.000 0.771 69 G HN 0.291 nan 8.290 nan 0.000 0.551 70 Y N -0.543 119.752 120.300 -0.008 0.000 2.224 70 Y HA -0.032 4.518 4.550 0.001 0.000 0.289 70 Y C 2.379 178.251 175.900 -0.047 0.000 1.146 70 Y CA 1.301 59.398 58.100 -0.005 0.000 1.182 70 Y CB -0.346 38.213 38.460 0.165 0.000 0.983 70 Y HN 0.240 nan 8.280 nan 0.000 0.524 71 F N 0.298 120.362 119.950 0.191 0.000 2.102 71 F HA -0.234 4.294 4.527 0.001 0.000 0.298 71 F C 2.280 178.088 175.800 0.013 0.000 1.105 71 F CA 1.430 59.520 58.000 0.150 0.000 1.239 71 F CB -0.669 38.593 39.000 0.436 0.000 0.991 71 F HN -0.043 nan 8.300 nan 0.000 0.474 72 A N 0.847 123.644 122.820 -0.038 0.000 1.930 72 A HA -0.175 4.145 4.320 0.001 0.000 0.217 72 A C 2.402 179.851 177.584 -0.225 0.000 1.175 72 A CA 1.599 53.578 52.037 -0.097 0.000 0.627 72 A CB -0.903 18.205 19.000 0.180 0.000 0.815 72 A HN 0.529 nan 8.150 nan 0.000 0.443 73 R N -0.222 120.099 120.500 -0.299 0.000 2.082 73 R HA -0.121 4.219 4.340 0.001 0.000 0.234 73 R C 1.917 177.890 176.300 -0.545 0.000 1.136 73 R CA 2.168 57.935 56.100 -0.555 0.000 0.935 73 R CB -0.657 29.104 30.300 -0.898 0.000 0.842 73 R HN 0.237 nan 8.270 nan 0.000 0.430 74 V N 0.711 120.271 119.914 -0.590 0.000 2.287 74 V HA -0.262 3.859 4.120 0.001 0.000 0.248 74 V C 2.336 178.097 176.094 -0.556 0.000 1.053 74 V CA 2.372 64.285 62.300 -0.644 0.000 1.027 74 V CB -0.832 30.338 31.823 -1.089 0.000 0.646 74 V HN 0.548 nan 8.190 nan 0.000 0.447 75 H N 0.439 119.071 119.070 -0.730 0.000 2.321 75 H HA -0.094 4.462 4.556 0.001 0.000 0.300 75 H C 2.216 177.337 175.328 -0.345 0.000 1.087 75 H CA 2.066 57.763 56.048 -0.585 0.000 1.319 75 H CB -0.604 28.646 29.762 -0.852 0.000 1.379 75 H HN 0.361 nan 8.280 nan 0.000 0.501 76 G N -0.291 108.358 108.800 -0.251 0.000 2.421 76 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 76 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 76 G C 1.859 176.614 174.900 -0.241 0.000 1.171 76 G CA 1.120 46.102 45.100 -0.197 0.000 0.775 76 G HN 0.377 nan 8.290 nan 0.000 0.543 77 V N 0.836 120.601 119.914 -0.249 0.000 2.287 77 V HA -0.202 3.919 4.120 0.001 0.000 0.248 77 V C 3.042 179.003 176.094 -0.223 0.000 1.053 77 V CA 2.298 64.468 62.300 -0.217 0.000 1.027 77 V CB -0.518 31.176 31.823 -0.216 0.000 0.646 77 V HN 0.485 nan 8.190 nan 0.000 0.447 78 S N -1.145 114.394 115.700 -0.268 0.000 2.368 78 S HA -0.247 4.223 4.470 0.001 0.000 0.225 78 S C 2.075 176.534 174.600 -0.235 0.000 1.030 78 S CA 1.506 59.566 58.200 -0.234 0.000 0.999 78 S CB -0.230 62.812 63.200 -0.264 0.000 0.844 78 S HN 0.589 nan 8.310 nan 0.000 0.459 79 Q N 0.765 120.369 119.800 -0.327 0.000 2.084 79 Q HA -0.020 4.320 4.340 0.001 0.000 0.202 79 Q C 2.333 178.215 176.000 -0.197 0.000 0.978 79 Q CA 1.250 56.892 55.803 -0.269 0.000 0.844 79 Q CB -0.661 27.905 28.738 -0.287 0.000 0.898 79 Q HN 0.558 nan 8.270 nan 0.000 0.426 80 L N -0.039 121.044 121.223 -0.233 0.000 2.056 80 L HA -0.160 4.181 4.340 0.001 0.000 0.207 80 L C 2.417 179.214 176.870 -0.123 0.000 1.078 80 L CA 0.770 55.461 54.840 -0.248 0.000 0.749 80 L CB -0.456 41.389 42.059 -0.356 0.000 0.901 80 L HN 0.169 nan 8.230 nan 0.000 0.433 81 I N -0.048 120.458 120.570 -0.107 0.000 2.179 81 I HA -0.320 3.850 4.170 0.001 0.000 0.242 81 I C 2.518 178.664 176.117 0.049 0.000 1.088 81 I CA 1.523 62.807 61.300 -0.026 0.000 1.357 81 I CB -0.293 37.690 38.000 -0.029 0.000 1.051 81 I HN 0.196 nan 8.210 nan 0.000 0.409 82 K N 0.795 121.188 120.400 -0.010 0.000 2.147 82 K HA -0.125 4.195 4.320 0.001 0.000 0.205 82 K C 2.239 178.845 176.600 0.011 0.000 1.049 82 K CA 1.392 57.679 56.287 0.001 0.000 0.936 82 K CB -0.245 32.234 32.500 -0.036 0.000 0.722 82 K HN 0.331 nan 8.250 nan 0.000 0.446 83 A N 1.025 123.842 122.820 -0.005 0.000 1.898 83 A HA -0.167 4.154 4.320 0.001 0.000 0.216 83 A C 1.988 179.603 177.584 0.051 0.000 1.181 83 A CA 1.089 53.126 52.037 -0.000 0.000 0.620 83 A CB -0.668 18.309 19.000 -0.038 0.000 0.819 83 A HN 0.348 nan 8.150 nan 0.000 0.442 84 F N 0.708 120.627 119.950 -0.052 0.000 2.095 84 F HA -0.171 4.356 4.527 0.001 0.000 0.298 84 F C 1.938 177.732 175.800 -0.011 0.000 1.104 84 F CA 1.860 59.845 58.000 -0.026 0.000 1.232 84 F CB -0.292 38.687 39.000 -0.036 0.000 0.987 84 F HN 0.143 nan 8.300 nan 0.000 0.475 85 L N -0.119 121.164 121.223 0.101 0.000 2.042 85 L HA -0.252 4.089 4.340 0.001 0.000 0.210 85 L C 2.713 179.546 176.870 -0.063 0.000 1.076 85 L CA 1.540 56.386 54.840 0.011 0.000 0.749 85 L CB -0.701 41.408 42.059 0.083 0.000 0.893 85 L HN 0.092 nan 8.230 nan 0.000 0.432 86 R N -0.098 120.376 120.500 -0.043 0.000 2.083 86 R HA -0.154 4.186 4.340 0.001 0.000 0.237 86 R C 2.416 178.668 176.300 -0.080 0.000 1.137 86 R CA 1.271 57.343 56.100 -0.048 0.000 0.951 86 R CB -0.075 30.207 30.300 -0.030 0.000 0.851 86 R HN 0.214 nan 8.270 nan 0.000 0.434 87 K N -0.304 120.024 120.400 -0.120 0.000 2.097 87 K HA -0.091 4.229 4.320 0.001 0.000 0.206 87 K C 1.960 178.453 176.600 -0.179 0.000 1.049 87 K CA 1.906 58.111 56.287 -0.137 0.000 0.933 87 K CB -0.367 32.045 32.500 -0.146 0.000 0.717 87 K HN 0.380 nan 8.250 nan 0.000 0.442 88 T N -1.706 112.677 114.554 -0.285 0.000 3.107 88 T HA 0.101 4.451 4.350 0.001 0.000 0.249 88 T C 0.214 174.859 174.700 -0.093 0.000 1.096 88 T CA -0.126 61.823 62.100 -0.252 0.000 1.012 88 T CB -0.129 68.465 68.868 -0.457 0.000 0.977 88 T HN 0.253 nan 8.240 nan 0.000 0.527 89 E N -0.543 119.614 120.200 -0.071 0.000 2.440 89 E HA -0.257 4.094 4.350 0.001 0.000 0.246 89 E C 0.379 176.987 176.600 0.013 0.000 1.165 89 E CA 0.158 56.546 56.400 -0.020 0.000 0.726 89 E CB -2.489 27.207 29.700 -0.006 0.000 1.271 89 E HN 0.741 nan 8.360 nan 0.000 0.397 90 C N -1.449 117.854 119.300 0.005 0.000 4.473 90 C HA -0.239 4.222 4.460 0.001 0.000 0.272 90 C C 0.925 175.990 174.990 0.125 0.000 1.434 90 C CA 1.082 60.133 59.018 0.056 0.000 1.761 90 C CB -2.386 25.385 27.740 0.052 0.000 1.564 90 C HN 0.769 nan 8.230 nan 0.000 0.725 91 H N 0.373 119.433 119.070 -0.016 0.000 2.982 91 H HA 0.454 5.010 4.556 0.000 0.000 0.261 91 H C 0.372 175.708 175.328 0.014 0.000 1.603 91 H CA 0.679 56.731 56.048 0.006 0.000 1.398 91 H CB -0.168 29.590 29.762 -0.006 0.000 1.693 91 H HN 0.858 nan 8.280 nan 0.000 0.535 92 C N 2.058 121.411 119.300 0.089 0.000 3.165 92 C HA 0.367 4.828 4.460 0.001 0.000 0.345 92 C C -1.721 173.370 174.990 0.169 0.000 1.367 92 C CA -1.138 57.936 59.018 0.094 0.000 1.205 92 C CB 1.846 29.672 27.740 0.143 0.000 1.447 92 C HN 0.701 nan 8.230 nan 0.000 0.451 93 Q N 0.277 120.182 119.800 0.177 0.000 2.387 93 Q HA 0.826 5.166 4.340 0.001 0.000 0.273 93 Q C -1.261 174.774 176.000 0.058 0.000 1.089 93 Q CA -0.562 55.339 55.803 0.164 0.000 0.824 93 Q CB 2.639 31.502 28.738 0.209 0.000 1.367 93 Q HN 0.677 nan 8.270 nan 0.000 0.443 94 I N 1.333 121.896 120.570 -0.012 0.000 2.433 94 I HA 0.420 4.591 4.170 0.001 0.000 0.292 94 I C -0.961 174.985 176.117 -0.284 0.000 1.001 94 I CA -1.020 60.128 61.300 -0.253 0.000 1.119 94 I CB 1.984 39.760 38.000 -0.375 0.000 1.289 94 I HN 0.242 nan 8.210 nan 0.000 0.438 95 V N 5.129 124.875 119.914 -0.280 0.000 2.349 95 V HA 0.315 4.435 4.120 0.001 0.000 0.284 95 V C -0.276 175.683 176.094 -0.224 0.000 1.014 95 V CA -0.694 61.504 62.300 -0.172 0.000 0.826 95 V CB 1.498 33.270 31.823 -0.085 0.000 1.009 95 V HN 0.624 nan 8.190 nan 0.000 0.431 96 N N 5.223 123.805 118.700 -0.198 0.000 2.437 96 N HA 0.408 5.149 4.740 0.001 0.000 0.243 96 N C -0.777 174.706 175.510 -0.045 0.000 1.041 96 N CA -0.213 52.768 53.050 -0.115 0.000 0.940 96 N CB 0.841 39.322 38.487 -0.010 0.000 1.133 96 N HN 0.617 nan 8.380 nan 0.000 0.506 97 L N 2.126 123.315 121.223 -0.057 0.000 2.265 97 L HA 0.403 4.743 4.340 0.001 0.000 0.288 97 L C 1.347 178.215 176.870 -0.003 0.000 1.058 97 L CA -0.688 54.141 54.840 -0.018 0.000 0.809 97 L CB 1.155 43.228 42.059 0.024 0.000 1.179 97 L HN 0.714 nan 8.230 nan 0.000 0.429 98 G N 2.499 111.285 108.800 -0.024 0.000 2.272 98 G HA2 -0.273 3.687 3.960 0.001 0.000 0.280 98 G HA3 -0.273 3.687 3.960 0.001 0.000 0.280 98 G C 0.892 175.815 174.900 0.039 0.000 1.067 98 G CA 0.288 45.385 45.100 -0.005 0.000 0.902 98 G HN 0.904 nan 8.290 nan 0.000 0.500 99 A N -0.589 122.253 122.820 0.038 0.000 2.067 99 A HA 0.453 4.774 4.320 0.001 0.000 0.219 99 A C 2.944 180.567 177.584 0.065 0.000 1.158 99 A CA 2.031 54.110 52.037 0.071 0.000 0.661 99 A CB -0.570 18.495 19.000 0.109 0.000 0.801 99 A HN 2.695 nan 8.150 nan 0.000 0.452 100 G N -0.651 108.176 108.800 0.046 0.000 2.634 100 G HA2 -0.319 3.641 3.960 0.001 0.000 0.309 100 G HA3 -0.319 3.641 3.960 0.001 0.000 0.309 100 G C 0.491 175.364 174.900 -0.045 0.000 1.265 100 G CA 0.625 45.742 45.100 0.027 0.000 0.998 100 G HN 0.383 nan 8.290 nan 0.000 0.551 101 M N 1.678 121.224 119.600 -0.090 0.000 2.626 101 M HA 0.263 4.744 4.480 0.001 0.000 0.262 101 M C 0.505 176.682 176.300 -0.205 0.000 1.256 101 M CA -0.542 54.561 55.300 -0.327 0.000 0.981 101 M CB -1.119 31.319 32.600 -0.271 0.000 1.492 101 M HN 0.535 nan 8.290 nan 0.000 0.474 102 D N 1.197 121.593 120.400 -0.007 0.000 2.488 102 D HA -0.001 4.640 4.640 0.001 0.000 0.238 102 D C 1.049 177.496 176.300 0.244 0.000 1.138 102 D CA 0.738 54.817 54.000 0.131 0.000 0.873 102 D CB 1.092 41.991 40.800 0.165 0.000 1.183 102 D HN 0.359 nan 8.370 nan 0.000 0.458 103 T N -0.911 113.834 114.554 0.319 0.000 3.134 103 T HA 0.075 4.426 4.350 0.001 0.000 0.260 103 T C 1.542 176.476 174.700 0.389 0.000 1.027 103 T CA -0.323 62.072 62.100 0.492 0.000 0.913 103 T CB 0.156 69.276 68.868 0.420 0.000 1.046 103 T HN 0.292 nan 8.240 nan 0.000 0.553 104 T N 1.857 116.551 114.554 0.233 0.000 2.737 104 T HA -0.073 4.277 4.350 0.001 0.000 0.269 104 T C 1.174 175.792 174.700 -0.137 0.000 1.040 104 T CA 1.446 63.603 62.100 0.095 0.000 1.142 104 T CB -0.567 68.400 68.868 0.166 0.000 0.861 104 T HN 0.500 nan 8.240 nan 0.000 0.456 105 F N 0.786 120.370 119.950 -0.611 0.000 2.065 105 F HA -0.147 4.380 4.527 0.001 0.000 0.298 105 F C 2.081 177.457 175.800 -0.706 0.000 1.112 105 F CA 1.303 58.667 58.000 -1.059 0.000 1.212 105 F CB -0.438 37.552 39.000 -1.683 0.000 0.975 105 F HN 0.249 nan 8.300 nan 0.000 0.476 106 W N 0.584 121.469 121.300 -0.692 0.000 2.409 106 W HA -0.083 4.577 4.660 0.001 0.000 0.299 106 W C 2.613 178.778 176.519 -0.589 0.000 1.203 106 W CA 1.162 57.961 57.345 -0.909 0.000 1.298 106 W CB -0.991 27.633 29.460 -1.394 0.000 1.127 106 W HN 0.063 nan 8.180 nan 0.000 0.528 107 R N 0.293 120.764 120.500 -0.049 0.000 2.073 107 R HA -0.147 4.193 4.340 0.001 0.000 0.234 107 R C 2.334 178.634 176.300 0.000 0.000 1.134 107 R CA 1.413 57.580 56.100 0.111 0.000 0.952 107 R CB -0.858 29.551 30.300 0.181 0.000 0.850 107 R HN 0.190 nan 8.270 nan 0.000 0.433 108 L N 0.654 121.807 121.223 -0.118 0.000 2.046 108 L HA -0.189 4.151 4.340 0.001 0.000 0.208 108 L C 2.623 179.385 176.870 -0.180 0.000 1.077 108 L CA 1.356 56.122 54.840 -0.123 0.000 0.747 108 L CB -0.425 41.564 42.059 -0.116 0.000 0.896 108 L HN 0.180 nan 8.230 nan 0.000 0.432 109 K N 0.227 120.407 120.400 -0.367 0.000 2.063 109 K HA -0.242 4.078 4.320 0.001 0.000 0.208 109 K C 1.653 178.165 176.600 -0.146 0.000 1.048 109 K CA 1.979 58.055 56.287 -0.351 0.000 0.928 109 K CB -0.037 32.091 32.500 -0.619 0.000 0.713 109 K HN 0.212 nan 8.250 nan 0.000 0.442 110 D N 0.880 121.243 120.400 -0.061 0.000 2.182 110 D HA -0.136 4.505 4.640 0.001 0.000 0.201 110 D C 0.893 177.220 176.300 0.045 0.000 0.986 110 D CA 1.160 55.195 54.000 0.059 0.000 0.847 110 D CB 0.025 40.941 40.800 0.193 0.000 0.942 110 D HN 0.409 nan 8.370 nan 0.000 0.467 111 E N 0.362 120.576 120.200 0.023 0.000 2.403 111 E HA -0.027 4.323 4.350 0.001 0.000 0.188 111 E C -0.253 176.347 176.600 -0.001 0.000 1.056 111 E CA -0.114 56.301 56.400 0.024 0.000 0.892 111 E CB 0.297 30.017 29.700 0.033 0.000 1.049 111 E HN 0.076 nan 8.360 nan 0.000 0.465 112 D N 0.718 121.106 120.400 -0.020 0.000 2.800 112 D HA -0.186 4.454 4.640 0.001 0.000 0.232 112 D C -1.036 175.248 176.300 -0.027 0.000 1.137 112 D CA 0.770 54.755 54.000 -0.025 0.000 0.718 112 D CB -1.019 39.775 40.800 -0.010 0.000 1.084 112 D HN 0.239 nan 8.370 nan 0.000 0.432 113 L N 0.741 121.938 121.223 -0.043 0.000 2.349 113 L HA 0.570 4.910 4.340 0.001 0.000 0.278 113 L C -0.463 176.378 176.870 -0.049 0.000 0.996 113 L CA -0.816 54.008 54.840 -0.026 0.000 0.825 113 L CB 1.881 43.935 42.059 -0.008 0.000 1.243 113 L HN -0.103 nan 8.230 nan 0.000 0.412 114 L N 3.037 124.255 121.223 -0.008 0.000 2.528 114 L HA 0.419 4.759 4.340 0.001 0.000 0.267 114 L C 0.182 177.103 176.870 0.084 0.000 0.961 114 L CA -0.120 54.725 54.840 0.008 0.000 0.866 114 L CB 2.176 44.222 42.059 -0.021 0.000 1.248 114 L HN 0.675 nan 8.230 nan 0.000 0.404 115 S N 1.752 117.545 115.700 0.154 0.000 2.617 115 S HA 0.298 4.769 4.470 0.001 0.000 0.259 115 S C 1.224 175.921 174.600 0.161 0.000 1.301 115 S CA 0.117 58.423 58.200 0.176 0.000 0.984 115 S CB 0.846 64.182 63.200 0.227 0.000 0.954 115 S HN 0.580 nan 8.310 nan 0.000 0.572 116 S N 0.730 116.529 115.700 0.165 0.000 2.359 116 S HA -0.020 4.450 4.470 0.001 0.000 0.224 116 S C 0.720 175.393 174.600 0.122 0.000 1.035 116 S CA 1.420 59.715 58.200 0.158 0.000 1.018 116 S CB -0.449 62.871 63.200 0.200 0.000 0.876 116 S HN 0.783 nan 8.310 nan 0.000 0.448 117 K N -0.830 119.638 120.400 0.112 0.000 2.542 117 K HA 0.347 4.667 4.320 0.001 0.000 0.259 117 K C -2.213 174.355 176.600 -0.054 0.000 0.932 117 K CA -0.601 55.664 56.287 -0.036 0.000 0.820 117 K CB 1.442 33.830 32.500 -0.188 0.000 1.345 117 K HN 0.121 nan 8.250 nan 0.000 0.432 118 Y N 3.828 123.976 120.300 -0.253 0.000 2.331 118 Y HA 0.489 5.040 4.550 0.001 0.000 0.338 118 Y C -1.519 174.152 175.900 -0.382 0.000 0.976 118 Y CA -0.533 57.496 58.100 -0.118 0.000 1.137 118 Y CB 0.725 39.258 38.460 0.121 0.000 1.172 118 Y HN 0.424 nan 8.280 nan 0.000 0.478 119 F N 3.715 123.558 119.950 -0.178 0.000 2.495 119 F HA 0.484 5.011 4.527 0.000 0.000 0.327 119 F C -0.267 175.442 175.800 -0.152 0.000 1.103 119 F CA -0.827 57.083 58.000 -0.149 0.000 0.949 119 F CB 1.713 40.649 39.000 -0.107 0.000 1.142 119 F HN 0.391 nan 8.300 nan 0.000 0.457 120 E N 1.640 121.878 120.200 0.063 0.000 2.238 120 E HA 0.705 5.055 4.350 0.001 0.000 0.267 120 E C -1.463 175.153 176.600 0.028 0.000 0.887 120 E CA -0.981 55.456 56.400 0.061 0.000 0.769 120 E CB 3.046 32.805 29.700 0.098 0.000 1.187 120 E HN 0.278 nan 8.360 nan 0.000 0.416 121 V N 2.483 122.404 119.914 0.011 0.000 2.588 121 V HA 0.444 4.565 4.120 0.001 0.000 0.304 121 V C -0.431 175.632 176.094 -0.051 0.000 1.042 121 V CA -0.638 61.646 62.300 -0.027 0.000 0.877 121 V CB 1.896 33.688 31.823 -0.052 0.000 0.996 121 V HN 0.711 nan 8.190 nan 0.000 0.425 122 D N 1.463 121.824 120.400 -0.066 0.000 2.677 122 D HA 0.423 5.063 4.640 0.001 0.000 0.298 122 D C -0.856 175.375 176.300 -0.114 0.000 1.250 122 D CA -0.558 53.381 54.000 -0.103 0.000 0.888 122 D CB 2.102 42.900 40.800 -0.004 0.000 1.397 122 D HN 0.248 nan 8.370 nan 0.000 0.461 123 F N 0.928 120.860 119.950 -0.030 0.000 2.602 123 F HA 0.062 4.589 4.527 0.001 0.000 0.367 123 F C -1.039 174.711 175.800 -0.084 0.000 1.126 123 F CA -0.796 57.167 58.000 -0.062 0.000 1.321 123 F CB 0.337 39.302 39.000 -0.058 0.000 1.094 123 F HN 0.281 nan 8.300 nan 0.000 0.594 124 P HA -0.300 nan 4.420 nan 0.000 0.218 124 P C 1.856 179.126 177.300 -0.051 0.000 1.154 124 P CA 1.763 64.741 63.100 -0.203 0.000 0.872 124 P CB -0.020 31.313 31.700 -0.612 0.000 0.790 125 M N -1.377 118.220 119.600 -0.005 0.000 2.086 125 M HA -0.154 4.326 4.480 0.001 0.000 0.261 125 M C 1.645 177.989 176.300 0.074 0.000 1.067 125 M CA 1.942 57.261 55.300 0.030 0.000 1.116 125 M CB -0.416 32.175 32.600 -0.015 0.000 1.348 125 M HN -0.212 nan 8.290 nan 0.000 0.407 126 I N -0.259 120.370 120.570 0.099 0.000 2.179 126 I HA -0.221 3.949 4.170 0.001 0.000 0.242 126 I C 2.421 178.599 176.117 0.101 0.000 1.088 126 I CA 1.189 62.549 61.300 0.100 0.000 1.357 126 I CB -1.630 36.442 38.000 0.120 0.000 1.051 126 I HN 0.203 nan 8.210 nan 0.000 0.409 127 V N 0.835 120.812 119.914 0.105 0.000 2.407 127 V HA -0.263 3.857 4.120 0.001 0.000 0.248 127 V C 2.607 178.795 176.094 0.157 0.000 1.055 127 V CA 2.196 64.566 62.300 0.117 0.000 1.049 127 V CB -1.040 30.847 31.823 0.107 0.000 0.662 127 V HN 0.437 nan 8.190 nan 0.000 0.455 128 T N -0.235 114.426 114.554 0.178 0.000 2.684 128 T HA -0.243 4.107 4.350 0.001 0.000 0.267 128 T C 2.061 176.864 174.700 0.171 0.000 1.036 128 T CA 1.818 64.025 62.100 0.179 0.000 1.148 128 T CB -0.250 68.723 68.868 0.176 0.000 0.863 128 T HN 0.454 nan 8.240 nan 0.000 0.436 129 R N 0.732 121.324 120.500 0.153 0.000 2.083 129 R HA -0.063 4.278 4.340 0.001 0.000 0.237 129 R C 2.612 179.068 176.300 0.259 0.000 1.137 129 R CA 1.464 57.675 56.100 0.185 0.000 0.951 129 R CB -0.225 30.159 30.300 0.141 0.000 0.851 129 R HN 0.318 nan 8.270 nan 0.000 0.434 130 K N 0.970 121.501 120.400 0.218 0.000 2.026 130 K HA -0.107 4.214 4.320 0.001 0.000 0.208 130 K C 2.093 178.908 176.600 0.359 0.000 1.048 130 K CA 1.208 57.658 56.287 0.273 0.000 0.929 130 K CB -0.050 32.524 32.500 0.124 0.000 0.713 130 K HN 0.109 nan 8.250 nan 0.000 0.439 131 L N -0.245 121.138 121.223 0.267 0.000 2.131 131 L HA -0.194 4.146 4.340 0.001 0.000 0.210 131 L C 2.541 179.549 176.870 0.231 0.000 1.092 131 L CA 1.350 56.332 54.840 0.236 0.000 0.759 131 L CB -0.646 41.517 42.059 0.173 0.000 0.903 131 L HN 0.373 nan 8.230 nan 0.000 0.435 132 H N -0.000 119.155 119.070 0.143 0.000 2.357 132 H HA -0.113 4.443 4.556 0.001 0.000 0.301 132 H C 2.431 177.820 175.328 0.101 0.000 1.082 132 H CA 1.781 57.892 56.048 0.106 0.000 1.342 132 H CB 0.112 29.931 29.762 0.095 0.000 1.389 132 H HN 0.106 nan 8.280 nan 0.000 0.511 133 S N -0.127 115.637 115.700 0.107 0.000 2.356 133 S HA -0.126 4.344 4.470 0.001 0.000 0.223 133 S C 2.337 176.891 174.600 -0.078 0.000 1.032 133 S CA 1.377 59.571 58.200 -0.011 0.000 1.005 133 S CB -0.283 62.998 63.200 0.134 0.000 0.867 133 S HN 0.386 nan 8.310 nan 0.000 0.449 134 I N 1.252 121.877 120.570 0.090 0.000 2.163 134 I HA -0.236 3.935 4.170 0.001 0.000 0.243 134 I C 2.550 178.678 176.117 0.019 0.000 1.085 134 I CA 1.331 62.687 61.300 0.094 0.000 1.347 134 I CB -0.233 37.941 38.000 0.290 0.000 1.044 134 I HN 0.213 nan 8.210 nan 0.000 0.408 135 K N -0.029 120.383 120.400 0.020 0.000 2.211 135 K HA -0.136 4.184 4.320 0.001 0.000 0.203 135 K C 2.052 178.609 176.600 -0.072 0.000 1.050 135 K CA 1.179 57.463 56.287 -0.005 0.000 0.945 135 K CB -0.018 32.498 32.500 0.027 0.000 0.732 135 K HN 0.395 nan 8.250 nan 0.000 0.451 136 C N 0.981 120.186 119.300 -0.159 0.000 2.563 136 C HA 0.155 4.616 4.460 0.001 0.000 0.268 136 C C 0.194 175.087 174.990 -0.161 0.000 1.365 136 C CA -0.117 58.790 59.018 -0.185 0.000 1.754 136 C CB -0.245 27.316 27.740 -0.299 0.000 1.932 136 C HN 0.164 nan 8.230 nan 0.000 0.536 137 K N 0.859 121.149 120.400 -0.184 0.000 2.507 137 K HA 0.239 4.559 4.320 0.001 0.000 0.253 137 K C -2.268 174.199 176.600 -0.221 0.000 0.969 137 K CA -1.468 54.664 56.287 -0.258 0.000 0.908 137 K CB 1.569 33.814 32.500 -0.425 0.000 1.127 137 K HN -0.118 nan 8.250 nan 0.000 0.437 138 P HA -0.120 nan 4.420 nan 0.000 0.216 138 P C -1.533 175.705 177.300 -0.104 0.000 1.150 138 P CA 1.123 64.165 63.100 -0.098 0.000 0.843 138 P CB -0.427 31.231 31.700 -0.071 0.000 0.787 139 P HA -0.085 nan 4.420 nan 0.000 0.225 139 P C 1.267 178.507 177.300 -0.101 0.000 1.148 139 P CA 1.152 64.159 63.100 -0.155 0.000 0.779 139 P CB -0.341 31.161 31.700 -0.331 0.000 0.780 140 L N -1.297 119.798 121.223 -0.214 0.000 2.269 140 L HA -0.007 4.333 4.340 0.001 0.000 0.200 140 L C 2.483 179.510 176.870 0.262 0.000 1.069 140 L CA 1.395 56.150 54.840 -0.143 0.000 0.804 140 L CB -0.966 40.855 42.059 -0.396 0.000 0.987 140 L HN 0.020 nan 8.230 nan 0.000 0.468 141 S N -1.431 114.342 115.700 0.122 0.000 2.406 141 S HA -0.160 4.311 4.470 0.001 0.000 0.228 141 S C 2.154 176.844 174.600 0.149 0.000 1.020 141 S CA 1.205 59.498 58.200 0.155 0.000 0.965 141 S CB -0.278 62.968 63.200 0.077 0.000 0.798 141 S HN 0.290 nan 8.310 nan 0.000 0.488 142 S N 3.100 118.870 115.700 0.116 0.000 2.353 142 S HA 0.024 4.495 4.470 0.001 0.000 0.222 142 S C -0.822 173.857 174.600 0.132 0.000 1.035 142 S CA 1.350 59.612 58.200 0.103 0.000 1.025 142 S CB -1.373 61.869 63.200 0.070 0.000 0.902 142 S HN 0.428 nan 8.310 nan 0.000 0.440 143 P HA -0.029 nan 4.420 nan 0.000 0.218 143 P C 1.144 178.522 177.300 0.129 0.000 1.148 143 P CA 1.061 64.251 63.100 0.151 0.000 0.822 143 P CB -0.112 31.723 31.700 0.225 0.000 0.784 144 I N -1.735 118.935 120.570 0.165 0.000 2.193 144 I HA -0.183 3.987 4.170 0.001 0.000 0.240 144 I C 2.318 178.495 176.117 0.101 0.000 1.084 144 I CA 1.174 62.530 61.300 0.094 0.000 1.365 144 I CB -0.736 37.284 38.000 0.033 0.000 1.064 144 I HN -0.135 nan 8.210 nan 0.000 0.410 145 L N 0.591 121.883 121.223 0.114 0.000 2.131 145 L HA -0.217 4.123 4.340 0.001 0.000 0.210 145 L C 2.453 179.404 176.870 0.135 0.000 1.092 145 L CA 1.436 56.360 54.840 0.139 0.000 0.759 145 L CB -0.440 41.688 42.059 0.116 0.000 0.903 145 L HN 0.258 nan 8.230 nan 0.000 0.435 146 E N -0.294 119.969 120.200 0.104 0.000 2.209 146 E HA -0.214 4.136 4.350 0.001 0.000 0.196 146 E C 1.948 178.596 176.600 0.080 0.000 0.993 146 E CA 0.985 57.432 56.400 0.079 0.000 0.819 146 E CB 0.024 29.761 29.700 0.062 0.000 0.745 146 E HN 0.509 nan 8.360 nan 0.000 0.477 147 L N -0.451 120.836 121.223 0.106 0.000 2.590 147 L HA 0.127 4.467 4.340 0.001 0.000 0.227 147 L C 0.859 177.819 176.870 0.149 0.000 1.099 147 L CA -0.371 54.533 54.840 0.107 0.000 0.872 147 L CB 0.168 42.295 42.059 0.115 0.000 1.088 147 L HN 0.116 nan 8.230 nan 0.000 0.479 148 H N -0.016 119.076 119.070 0.036 0.000 2.603 148 H HA 0.060 4.616 4.556 0.001 0.000 0.370 148 H C 1.309 176.652 175.328 0.025 0.000 1.225 148 H CA -0.091 55.974 56.048 0.028 0.000 1.410 148 H CB 1.311 31.091 29.762 0.030 0.000 1.495 148 H HN 0.023 nan 8.280 nan 0.000 0.602 149 S N 1.186 116.617 115.700 -0.449 0.000 2.478 149 S HA 0.089 4.560 4.470 0.001 0.000 0.222 149 S C 0.269 174.629 174.600 -0.400 0.000 1.008 149 S CA -0.086 57.909 58.200 -0.341 0.000 0.928 149 S CB 0.313 63.376 63.200 -0.228 0.000 0.781 149 S HN 0.549 nan 8.310 nan 0.000 0.518 150 E N 1.989 121.745 120.200 -0.740 0.000 2.243 150 E HA 0.291 4.642 4.350 0.001 0.000 0.260 150 E C -0.191 176.355 176.600 -0.090 0.000 0.985 150 E CA -0.322 55.889 56.400 -0.316 0.000 0.858 150 E CB 0.823 30.400 29.700 -0.205 0.000 1.210 150 E HN 0.380 nan 8.360 nan 0.000 0.411 151 D N -1.237 119.160 120.400 -0.006 0.000 2.347 151 D HA -0.001 4.639 4.640 0.001 0.000 0.213 151 D C -0.006 176.344 176.300 0.083 0.000 0.985 151 D CA 0.424 54.448 54.000 0.039 0.000 0.879 151 D CB 0.158 40.971 40.800 0.022 0.000 0.919 151 D HN 0.068 nan 8.370 nan 0.000 0.526 152 T N 0.017 114.640 114.554 0.116 0.000 2.906 152 T HA 0.483 4.833 4.350 0.001 0.000 0.295 152 T C -0.163 174.654 174.700 0.195 0.000 1.061 152 T CA -0.827 61.347 62.100 0.124 0.000 1.000 152 T CB 1.974 70.890 68.868 0.080 0.000 1.103 152 T HN -0.041 nan 8.240 nan 0.000 0.486 153 L N 2.086 123.378 121.223 0.116 0.000 2.395 153 L HA 0.397 4.737 4.340 0.001 0.000 0.269 153 L C 0.166 177.058 176.870 0.038 0.000 1.133 153 L CA -0.767 54.091 54.840 0.029 0.000 0.812 153 L CB 0.524 42.576 42.059 -0.013 0.000 1.125 153 L HN 0.515 nan 8.230 nan 0.000 0.452 154 Q N 2.743 122.545 119.800 0.004 0.000 2.406 154 Q HA 0.321 4.662 4.340 0.001 0.000 0.242 154 Q C 0.177 176.178 176.000 0.001 0.000 1.036 154 Q CA 0.561 56.379 55.803 0.024 0.000 0.904 154 Q CB 1.312 30.076 28.738 0.044 0.000 1.244 154 Q HN 0.550 nan 8.270 nan 0.000 0.478 155 M N 0.010 119.619 119.600 0.015 0.000 2.249 155 M HA 0.156 4.636 4.480 0.001 0.000 0.318 155 M C -0.439 175.870 176.300 0.015 0.000 0.930 155 M CA -0.091 55.219 55.300 0.018 0.000 1.080 155 M CB 0.922 33.543 32.600 0.035 0.000 1.797 155 M HN 0.492 nan 8.290 nan 0.000 0.619 156 D N 0.986 121.390 120.400 0.006 0.000 2.389 156 D HA 0.435 5.075 4.640 0.001 0.000 0.247 156 D C 0.744 177.014 176.300 -0.050 0.000 1.128 156 D CA 1.840 55.832 54.000 -0.014 0.000 0.884 156 D CB 0.745 41.539 40.800 -0.010 0.000 1.194 156 D HN 0.425 nan 8.370 nan 0.000 0.441 157 G N 3.047 111.782 108.800 -0.108 0.000 2.481 157 G HA2 -0.216 3.744 3.960 0.001 0.000 0.230 157 G HA3 -0.216 3.744 3.960 0.001 0.000 0.230 157 G C 0.085 174.819 174.900 -0.277 0.000 1.210 157 G CA -0.256 44.684 45.100 -0.266 0.000 0.936 157 G HN 0.662 nan 8.290 nan 0.000 0.583 158 H N 0.285 119.373 119.070 0.030 0.000 2.524 158 H HA 0.516 5.072 4.556 0.001 0.000 0.299 158 H C 0.441 175.782 175.328 0.023 0.000 1.074 158 H CA 0.474 56.542 56.048 0.033 0.000 1.115 158 H CB 0.110 29.893 29.762 0.035 0.000 1.522 158 H HN 0.354 nan 8.280 nan 0.000 0.543 159 I N 1.611 122.226 120.570 0.075 0.000 2.499 159 I HA 0.185 4.356 4.170 0.001 0.000 0.288 159 I C -0.757 175.367 176.117 0.011 0.000 1.048 159 I CA -0.659 60.666 61.300 0.042 0.000 1.062 159 I CB 3.245 41.268 38.000 0.038 0.000 1.238 159 I HN -0.003 nan 8.210 nan 0.000 0.426 160 L N 5.938 127.148 121.223 -0.022 0.000 2.313 160 L HA 0.626 4.967 4.340 0.001 0.000 0.283 160 L C -1.471 175.329 176.870 -0.117 0.000 1.013 160 L CA -0.163 54.643 54.840 -0.057 0.000 0.816 160 L CB 1.330 43.358 42.059 -0.052 0.000 1.236 160 L HN 0.509 nan 8.230 nan 0.000 0.419 161 D N 2.880 123.219 120.400 -0.103 0.000 2.649 161 D HA 0.658 5.298 4.640 0.001 0.000 0.249 161 D C -1.060 175.118 176.300 -0.203 0.000 1.112 161 D CA 0.028 53.955 54.000 -0.123 0.000 0.850 161 D CB 2.158 42.940 40.800 -0.031 0.000 1.399 161 D HN 0.646 nan 8.370 nan 0.000 0.503 162 S N 2.183 117.727 115.700 -0.258 0.000 2.705 162 S HA 0.360 4.830 4.470 0.001 0.000 0.280 162 S C 0.870 175.410 174.600 -0.099 0.000 1.174 162 S CA -0.809 57.133 58.200 -0.430 0.000 0.823 162 S CB 1.762 64.620 63.200 -0.570 0.000 1.162 162 S HN 0.352 nan 8.310 nan 0.000 0.487 163 K N -0.014 120.482 120.400 0.160 0.000 2.063 163 K HA -0.034 4.287 4.320 0.001 0.000 0.208 163 K C 1.142 177.760 176.600 0.030 0.000 1.048 163 K CA 1.248 57.629 56.287 0.156 0.000 0.928 163 K CB -0.069 32.563 32.500 0.220 0.000 0.713 163 K HN 0.461 nan 8.250 nan 0.000 0.442 164 R N -1.531 118.970 120.500 0.002 0.000 2.404 164 R HA 0.106 4.446 4.340 0.001 0.000 0.237 164 R C -0.511 175.725 176.300 -0.106 0.000 0.907 164 R CA -0.004 56.098 56.100 0.004 0.000 1.063 164 R CB 0.453 30.828 30.300 0.126 0.000 1.134 164 R HN 0.151 nan 8.270 nan 0.000 0.529 165 Y N 0.022 120.049 120.300 -0.455 0.000 2.442 165 Y HA 0.590 5.140 4.550 0.001 0.000 0.330 165 Y C -1.779 173.826 175.900 -0.493 0.000 1.100 165 Y CA -1.502 56.191 58.100 -0.679 0.000 1.034 165 Y CB 1.792 39.490 38.460 -1.269 0.000 1.285 165 Y HN 0.029 nan 8.280 nan 0.000 0.440 166 A N 4.374 126.670 122.820 -0.872 0.000 2.449 166 A HA 0.850 5.170 4.320 0.001 0.000 0.302 166 A C -2.101 175.109 177.584 -0.624 0.000 1.048 166 A CA -0.700 50.966 52.037 -0.618 0.000 0.708 166 A CB 1.622 20.450 19.000 -0.287 0.000 1.274 166 A HN 0.593 nan 8.150 nan 0.000 0.410 167 V N 2.641 122.307 119.914 -0.414 0.000 2.483 167 V HA 0.503 4.623 4.120 0.001 0.000 0.297 167 V C -0.727 175.328 176.094 -0.066 0.000 1.027 167 V CA -0.123 62.038 62.300 -0.232 0.000 0.855 167 V CB 1.333 33.047 31.823 -0.183 0.000 0.995 167 V HN 0.725 nan 8.190 nan 0.000 0.424 168 I N 3.458 124.020 120.570 -0.014 0.000 2.418 168 I HA 0.536 4.707 4.170 0.001 0.000 0.287 168 I C 0.812 176.938 176.117 0.016 0.000 1.008 168 I CA -0.417 60.894 61.300 0.019 0.000 1.104 168 I CB 2.026 40.042 38.000 0.028 0.000 1.264 168 I HN 0.724 nan 8.210 nan 0.000 0.438 169 G N 5.223 114.052 108.800 0.048 0.000 2.394 169 G HA2 0.623 4.583 3.960 0.001 0.000 0.298 169 G HA3 0.623 4.583 3.960 0.001 0.000 0.298 169 G C -0.405 174.483 174.900 -0.021 0.000 1.087 169 G CA -0.025 45.087 45.100 0.019 0.000 1.035 169 G HN 0.774 nan 8.290 nan 0.000 0.420 170 A N 2.739 125.518 122.820 -0.068 0.000 2.589 170 A HA 0.579 4.899 4.320 0.001 0.000 0.296 170 A C -1.154 176.319 177.584 -0.185 0.000 1.062 170 A CA -0.732 51.247 52.037 -0.097 0.000 0.686 170 A CB 1.671 20.609 19.000 -0.104 0.000 1.282 170 A HN 0.526 nan 8.150 nan 0.000 0.404 171 D N 1.696 122.011 120.400 -0.143 0.000 2.317 171 D HA 0.317 4.957 4.640 0.001 0.000 0.252 171 D C 0.916 177.086 176.300 -0.216 0.000 1.174 171 D CA -0.171 53.709 54.000 -0.200 0.000 0.866 171 D CB 0.928 41.739 40.800 0.017 0.000 1.127 171 D HN 0.441 nan 8.370 nan 0.000 0.467 172 L N 3.543 124.598 121.223 -0.280 0.000 2.450 172 L HA -0.061 4.279 4.340 0.001 0.000 0.224 172 L C 2.065 178.848 176.870 -0.145 0.000 1.149 172 L CA 0.710 55.426 54.840 -0.208 0.000 0.816 172 L CB -0.087 41.874 42.059 -0.163 0.000 0.932 172 L HN 0.246 nan 8.230 nan 0.000 0.449 173 R N -0.943 119.498 120.500 -0.098 0.000 2.310 173 R HA 0.023 4.364 4.340 0.001 0.000 0.202 173 R C 0.174 176.433 176.300 -0.068 0.000 0.933 173 R CA 0.109 56.178 56.100 -0.051 0.000 1.054 173 R CB 0.042 30.345 30.300 0.006 0.000 0.985 173 R HN 0.052 nan 8.270 nan 0.000 0.489 174 D N 0.723 121.061 120.400 -0.103 0.000 2.479 174 D HA 0.118 4.758 4.640 0.001 0.000 0.247 174 D C 0.836 177.024 176.300 -0.186 0.000 1.119 174 D CA -0.203 53.732 54.000 -0.108 0.000 0.922 174 D CB 0.629 41.385 40.800 -0.072 0.000 1.014 174 D HN 0.005 nan 8.370 nan 0.000 0.510 175 L N 1.386 122.476 121.223 -0.223 0.000 2.131 175 L HA -0.121 4.219 4.340 0.001 0.000 0.210 175 L C 2.341 179.022 176.870 -0.315 0.000 1.092 175 L CA 0.655 55.259 54.840 -0.393 0.000 0.759 175 L CB -0.313 41.523 42.059 -0.373 0.000 0.903 175 L HN 0.266 nan 8.230 nan 0.000 0.435 176 S N -0.156 115.448 115.700 -0.161 0.000 2.356 176 S HA -0.267 4.204 4.470 0.001 0.000 0.223 176 S C 1.997 176.539 174.600 -0.096 0.000 1.032 176 S CA 1.777 59.920 58.200 -0.094 0.000 1.005 176 S CB -0.140 63.030 63.200 -0.051 0.000 0.867 176 S HN 0.485 nan 8.310 nan 0.000 0.449 177 E N -0.023 120.117 120.200 -0.101 0.000 2.058 177 E HA -0.192 4.158 4.350 0.001 0.000 0.194 177 E C 2.171 178.700 176.600 -0.118 0.000 0.997 177 E CA 1.465 57.813 56.400 -0.085 0.000 0.801 177 E CB -0.314 29.343 29.700 -0.071 0.000 0.746 177 E HN 0.479 nan 8.360 nan 0.000 0.450 178 L N 1.710 122.808 121.223 -0.209 0.000 1.989 178 L HA -0.222 4.118 4.340 0.001 0.000 0.211 178 L C 2.358 179.102 176.870 -0.210 0.000 1.071 178 L CA 2.463 57.137 54.840 -0.276 0.000 0.749 178 L CB -0.646 41.106 42.059 -0.511 0.000 0.890 178 L HN 0.212 nan 8.230 nan 0.000 0.431 179 E N -0.786 119.288 120.200 -0.211 0.000 2.077 179 E HA -0.304 4.046 4.350 0.001 0.000 0.193 179 E C 2.150 178.767 176.600 0.027 0.000 0.989 179 E CA 1.410 57.830 56.400 0.033 0.000 0.800 179 E CB -0.224 29.575 29.700 0.166 0.000 0.746 179 E HN 0.693 nan 8.360 nan 0.000 0.452 180 E N 0.472 120.666 120.200 -0.010 0.000 2.051 180 E HA -0.242 4.109 4.350 0.001 0.000 0.192 180 E C 1.935 178.540 176.600 0.008 0.000 0.991 180 E CA 1.396 57.798 56.400 0.002 0.000 0.799 180 E CB 0.091 29.787 29.700 -0.006 0.000 0.748 180 E HN 0.134 nan 8.360 nan 0.000 0.449 181 K N 0.088 120.485 120.400 -0.005 0.000 2.103 181 K HA -0.058 4.262 4.320 0.001 0.000 0.204 181 K C 2.294 178.907 176.600 0.023 0.000 1.052 181 K CA 0.865 57.159 56.287 0.011 0.000 0.945 181 K CB -0.041 32.461 32.500 0.003 0.000 0.722 181 K HN 0.180 nan 8.250 nan 0.000 0.443 182 L N 1.176 122.397 121.223 -0.003 0.000 2.046 182 L HA -0.217 4.123 4.340 0.001 0.000 0.208 182 L C 2.200 179.054 176.870 -0.026 0.000 1.077 182 L CA 1.475 56.286 54.840 -0.049 0.000 0.747 182 L CB -0.239 41.769 42.059 -0.084 0.000 0.896 182 L HN 0.118 nan 8.230 nan 0.000 0.432 183 K N -0.211 120.195 120.400 0.009 0.000 2.217 183 K HA -0.141 4.179 4.320 0.001 0.000 0.202 183 K C 2.074 178.706 176.600 0.052 0.000 1.051 183 K CA 0.871 57.174 56.287 0.027 0.000 0.952 183 K CB 0.014 32.528 32.500 0.024 0.000 0.736 183 K HN 0.214 nan 8.250 nan 0.000 0.453 184 K N 0.146 120.578 120.400 0.052 0.000 2.209 184 K HA -0.084 4.236 4.320 0.001 0.000 0.204 184 K C 1.352 178.006 176.600 0.090 0.000 1.048 184 K CA 0.868 57.191 56.287 0.061 0.000 0.940 184 K CB 0.026 32.555 32.500 0.049 0.000 0.729 184 K HN 0.138 nan 8.250 nan 0.000 0.451 185 C N 1.621 121.000 119.300 0.130 0.000 2.559 185 C HA 0.188 4.648 4.460 0.001 0.000 0.300 185 C C 0.052 175.225 174.990 0.305 0.000 1.288 185 C CA -0.535 58.612 59.018 0.215 0.000 1.699 185 C CB -1.711 26.212 27.740 0.305 0.000 1.819 185 C HN 0.516 nan 8.230 nan 0.000 0.600 186 N N 0.023 118.843 118.700 0.199 0.000 2.747 186 N HA -0.196 4.545 4.740 0.001 0.000 0.249 186 N C -0.009 175.659 175.510 0.262 0.000 1.107 186 N CA 0.665 53.829 53.050 0.191 0.000 0.707 186 N CB -1.024 37.562 38.487 0.164 0.000 1.054 186 N HN 0.678 nan 8.380 nan 0.000 0.555 187 M N 0.973 120.671 119.600 0.164 0.000 2.284 187 M HA -0.021 4.459 4.480 0.001 0.000 0.351 187 M C 0.374 176.718 176.300 0.072 0.000 1.443 187 M CA 0.533 55.813 55.300 -0.033 0.000 1.031 187 M CB 0.258 32.555 32.600 -0.505 0.000 1.893 187 M HN 0.055 nan 8.290 nan 0.000 0.456 188 N N 3.295 122.083 118.700 0.146 0.000 2.457 188 N HA 0.144 4.884 4.740 0.001 0.000 0.250 188 N C 0.641 176.248 175.510 0.161 0.000 0.982 188 N CA -0.121 53.006 53.050 0.128 0.000 0.941 188 N CB 1.199 39.767 38.487 0.135 0.000 1.120 188 N HN 0.746 nan 8.380 nan 0.000 0.505 189 T N 0.635 115.233 114.554 0.073 0.000 3.051 189 T HA -0.098 4.252 4.350 0.001 0.000 0.269 189 T C 0.954 175.717 174.700 0.105 0.000 1.127 189 T CA 1.116 63.231 62.100 0.025 0.000 1.107 189 T CB -0.049 68.677 68.868 -0.237 0.000 0.898 189 T HN 0.559 nan 8.240 nan 0.000 0.517 190 Q N 0.098 119.945 119.800 0.079 0.000 2.360 190 Q HA 0.400 4.740 4.340 0.001 0.000 0.202 190 Q C -0.001 176.024 176.000 0.042 0.000 0.915 190 Q CA -0.082 55.751 55.803 0.051 0.000 0.943 190 Q CB 0.251 29.004 28.738 0.025 0.000 1.064 190 Q HN 0.521 nan 8.270 nan 0.000 0.511 191 L N 1.696 122.963 121.223 0.073 0.000 2.322 191 L HA 0.414 4.755 4.340 0.001 0.000 0.279 191 L C -2.286 174.609 176.870 0.042 0.000 1.036 191 L CA -2.517 52.324 54.840 0.000 0.000 0.807 191 L CB 1.170 43.233 42.059 0.008 0.000 1.226 191 L HN -0.177 nan 8.230 nan 0.000 0.433 192 P HA 0.057 nan 4.420 nan 0.000 0.264 192 P C -0.997 176.406 177.300 0.172 0.000 1.193 192 P CA 0.157 63.312 63.100 0.092 0.000 0.763 192 P CB 0.515 32.226 31.700 0.017 0.000 0.810 193 T N 3.761 118.351 114.554 0.059 0.000 2.881 193 T HA 0.469 4.820 4.350 0.001 0.000 0.290 193 T C -0.811 173.645 174.700 -0.406 0.000 1.000 193 T CA -0.426 61.519 62.100 -0.258 0.000 0.978 193 T CB 0.847 69.121 68.868 -0.991 0.000 0.997 193 T HN 0.144 nan 8.240 nan 0.000 0.443 194 L N 4.583 125.414 121.223 -0.653 0.000 2.296 194 L HA 0.751 5.091 4.340 0.001 0.000 0.286 194 L C -1.680 174.841 176.870 -0.581 0.000 1.023 194 L CA -0.452 53.838 54.840 -0.916 0.000 0.812 194 L CB 0.537 41.683 42.059 -1.522 0.000 1.223 194 L HN 0.515 nan 8.230 nan 0.000 0.421 195 L N 6.220 127.122 121.223 -0.536 0.000 2.346 195 L HA 0.638 4.978 4.340 0.001 0.000 0.274 195 L C -0.652 175.699 176.870 -0.865 0.000 1.007 195 L CA -0.169 54.331 54.840 -0.566 0.000 0.818 195 L CB 1.895 43.719 42.059 -0.392 0.000 1.284 195 L HN 0.502 nan 8.230 nan 0.000 0.424 196 I N 1.891 122.059 120.570 -0.669 0.000 2.533 196 I HA 0.731 4.901 4.170 0.001 0.000 0.290 196 I C -0.550 175.347 176.117 -0.368 0.000 1.056 196 I CA -0.643 60.343 61.300 -0.523 0.000 1.057 196 I CB 2.205 40.034 38.000 -0.285 0.000 1.240 196 I HN 0.652 nan 8.210 nan 0.000 0.423 197 A N 4.914 127.592 122.820 -0.237 0.000 2.545 197 A HA 0.416 4.737 4.320 0.001 0.000 0.300 197 A C -0.572 177.061 177.584 0.082 0.000 1.252 197 A CA -0.425 51.614 52.037 0.004 0.000 0.753 197 A CB 0.604 19.713 19.000 0.183 0.000 1.144 197 A HN 0.749 nan 8.150 nan 0.000 0.457 198 E N 1.588 121.836 120.200 0.080 0.000 2.014 198 E HA 0.383 4.733 4.350 0.001 0.000 0.275 198 E C -0.496 176.227 176.600 0.205 0.000 0.997 198 E CA -0.286 56.194 56.400 0.133 0.000 0.804 198 E CB 0.360 30.072 29.700 0.020 0.000 1.090 198 E HN 0.815 nan 8.360 nan 0.000 0.401 199 C N 3.727 123.203 119.300 0.293 0.000 4.234 199 C HA -0.141 4.319 4.460 0.001 0.000 0.308 199 C C 0.971 176.113 174.990 0.253 0.000 1.286 199 C CA 0.335 59.513 59.018 0.266 0.000 2.102 199 C CB -2.059 25.885 27.740 0.340 0.000 1.311 199 C HN 0.725 nan 8.230 nan 0.000 0.689 200 V N -0.404 119.611 119.914 0.169 0.000 3.177 200 V HA 0.063 4.183 4.120 0.001 0.000 0.219 200 V C 1.852 178.028 176.094 0.136 0.000 1.344 200 V CA 0.980 63.420 62.300 0.233 0.000 1.324 200 V CB -0.353 31.575 31.823 0.176 0.000 1.165 200 V HN 0.548 nan 8.190 nan 0.000 0.510 201 L N 0.357 121.621 121.223 0.069 0.000 2.131 201 L HA -0.115 4.226 4.340 0.001 0.000 0.210 201 L C 2.499 179.346 176.870 -0.038 0.000 1.092 201 L CA 1.282 56.146 54.840 0.040 0.000 0.759 201 L CB -0.524 41.562 42.059 0.044 0.000 0.903 201 L HN 0.309 nan 8.230 nan 0.000 0.435 202 V N -0.744 119.067 119.914 -0.171 0.000 2.720 202 V HA -0.295 3.825 4.120 0.001 0.000 0.256 202 V C 1.994 177.933 176.094 -0.258 0.000 1.082 202 V CA 1.670 63.808 62.300 -0.269 0.000 1.101 202 V CB -0.436 31.153 31.823 -0.391 0.000 0.693 202 V HN 0.402 nan 8.190 nan 0.000 0.479 203 Y N -0.108 120.227 120.300 0.057 0.000 2.475 203 Y HA 0.198 4.749 4.550 0.001 0.000 0.289 203 Y C 1.380 177.317 175.900 0.061 0.000 1.121 203 Y CA 0.340 58.480 58.100 0.065 0.000 1.257 203 Y CB -0.017 38.499 38.460 0.093 0.000 1.026 203 Y HN 0.340 nan 8.280 nan 0.000 0.555 204 M N -0.096 119.601 119.600 0.161 0.000 2.573 204 M HA 0.453 4.934 4.480 0.001 0.000 0.309 204 M C 0.364 176.700 176.300 0.060 0.000 1.202 204 M CA -0.915 54.451 55.300 0.110 0.000 0.975 204 M CB 1.051 33.705 32.600 0.090 0.000 1.600 204 M HN -0.005 nan 8.290 nan 0.000 0.479 205 T N -1.577 113.006 114.554 0.048 0.000 2.855 205 T HA 0.230 4.581 4.350 0.001 0.000 0.314 205 T C -2.098 172.611 174.700 0.015 0.000 1.077 205 T CA -0.961 61.156 62.100 0.027 0.000 1.095 205 T CB 0.059 68.941 68.868 0.024 0.000 0.987 205 T HN 0.550 nan 8.240 nan 0.000 0.546 206 P HA -0.098 nan 4.420 nan 0.000 0.216 206 P C 1.456 178.758 177.300 0.002 0.000 1.150 206 P CA 1.191 64.289 63.100 -0.003 0.000 0.843 206 P CB 0.063 31.758 31.700 -0.008 0.000 0.787 207 E N -0.365 119.839 120.200 0.006 0.000 2.077 207 E HA -0.236 4.114 4.350 0.001 0.000 0.193 207 E C 2.045 178.653 176.600 0.014 0.000 0.989 207 E CA 1.073 57.478 56.400 0.009 0.000 0.800 207 E CB -0.221 29.485 29.700 0.008 0.000 0.746 207 E HN 0.266 nan 8.360 nan 0.000 0.452 208 Q N -0.058 119.752 119.800 0.017 0.000 2.084 208 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 208 Q C 2.408 178.423 176.000 0.025 0.000 0.978 208 Q CA 1.992 57.807 55.803 0.019 0.000 0.844 208 Q CB -0.023 28.730 28.738 0.025 0.000 0.898 208 Q HN 0.314 nan 8.270 nan 0.000 0.426 209 S N 0.247 115.961 115.700 0.023 0.000 2.387 209 S HA -0.012 4.458 4.470 0.001 0.000 0.226 209 S C 2.164 176.772 174.600 0.012 0.000 1.026 209 S CA 0.650 58.863 58.200 0.022 0.000 0.972 209 S CB -0.261 62.945 63.200 0.009 0.000 0.814 209 S HN 0.366 nan 8.310 nan 0.000 0.477 210 A N 3.165 125.990 122.820 0.009 0.000 1.908 210 A HA -0.144 4.177 4.320 0.001 0.000 0.218 210 A C 2.142 179.753 177.584 0.044 0.000 1.181 210 A CA 1.825 53.870 52.037 0.014 0.000 0.627 210 A CB -0.920 18.086 19.000 0.009 0.000 0.818 210 A HN 0.547 nan 8.150 nan 0.000 0.445 211 N N -0.369 118.361 118.700 0.050 0.000 2.188 211 N HA -0.104 4.636 4.740 0.001 0.000 0.184 211 N C 1.556 177.152 175.510 0.143 0.000 1.018 211 N CA 1.308 54.404 53.050 0.077 0.000 0.858 211 N CB -0.561 37.955 38.487 0.048 0.000 0.989 211 N HN 0.409 nan 8.380 nan 0.000 0.426 212 L N 1.166 122.466 121.223 0.127 0.000 2.017 212 L HA -0.030 4.310 4.340 0.001 0.000 0.208 212 L C 1.965 179.029 176.870 0.324 0.000 1.073 212 L CA 1.327 56.296 54.840 0.216 0.000 0.745 212 L CB -0.688 41.458 42.059 0.146 0.000 0.894 212 L HN 0.102 nan 8.230 nan 0.000 0.432 213 L N -0.701 120.613 121.223 0.151 0.000 2.046 213 L HA -0.220 4.120 4.340 0.001 0.000 0.208 213 L C 2.593 179.634 176.870 0.286 0.000 1.077 213 L CA 1.492 56.404 54.840 0.119 0.000 0.747 213 L CB -0.566 41.456 42.059 -0.061 0.000 0.896 213 L HN 0.242 nan 8.230 nan 0.000 0.432 214 K N -0.312 120.191 120.400 0.172 0.000 2.057 214 K HA -0.242 4.078 4.320 0.001 0.000 0.206 214 K C 1.887 178.535 176.600 0.080 0.000 1.050 214 K CA 1.346 57.680 56.287 0.079 0.000 0.935 214 K CB -0.566 31.967 32.500 0.055 0.000 0.715 214 K HN 0.321 nan 8.250 nan 0.000 0.439 215 W N 0.837 122.149 121.300 0.019 0.000 2.335 215 W HA -0.191 4.470 4.660 0.000 0.000 0.311 215 W C 1.808 178.352 176.519 0.041 0.000 1.213 215 W CA 2.598 59.948 57.345 0.008 0.000 1.274 215 W CB -0.620 28.854 29.460 0.024 0.000 1.148 215 W HN 0.112 nan 8.180 nan 0.000 0.498 216 A N 0.884 123.763 122.820 0.098 0.000 1.877 216 A HA -0.057 4.263 4.320 0.001 0.000 0.216 216 A C 2.141 179.684 177.584 -0.069 0.000 1.186 216 A CA 2.704 54.766 52.037 0.040 0.000 0.620 216 A CB -1.602 17.824 19.000 0.710 0.000 0.822 216 A HN 0.484 nan 8.150 nan 0.000 0.443 217 A N 0.139 122.810 122.820 -0.247 0.000 1.902 217 A HA -0.188 4.132 4.320 0.001 0.000 0.217 217 A C 1.899 179.197 177.584 -0.478 0.000 1.181 217 A CA 1.771 53.363 52.037 -0.742 0.000 0.623 217 A CB -0.597 17.762 19.000 -1.069 0.000 0.818 217 A HN 0.547 nan 8.150 nan 0.000 0.443 218 N N 0.181 118.649 118.700 -0.387 0.000 2.331 218 N HA -0.058 4.683 4.740 0.001 0.000 0.180 218 N C 1.803 177.043 175.510 -0.450 0.000 1.019 218 N CA 1.386 54.230 53.050 -0.344 0.000 0.881 218 N CB -0.320 38.021 38.487 -0.243 0.000 0.972 218 N HN 0.426 nan 8.380 nan 0.000 0.435 219 S N -0.120 115.155 115.700 -0.708 0.000 2.406 219 S HA 0.066 4.536 4.470 0.001 0.000 0.228 219 S C 0.101 174.069 174.600 -1.054 0.000 1.020 219 S CA 0.740 58.306 58.200 -1.056 0.000 0.965 219 S CB 0.019 62.160 63.200 -1.765 0.000 0.798 219 S HN 0.176 nan 8.310 nan 0.000 0.488 220 F N 0.776 120.541 119.950 -0.310 0.000 2.507 220 F HA 0.400 4.927 4.527 0.001 0.000 0.328 220 F C 0.987 176.678 175.800 -0.182 0.000 1.136 220 F CA -1.275 56.604 58.000 -0.201 0.000 0.930 220 F CB 1.279 40.195 39.000 -0.141 0.000 1.166 220 F HN -0.071 nan 8.300 nan 0.000 0.436 221 E N 2.525 122.738 120.200 0.022 0.000 2.110 221 E HA -0.062 4.288 4.350 0.001 0.000 0.193 221 E C 0.059 176.675 176.600 0.026 0.000 0.988 221 E CA 1.067 57.460 56.400 -0.012 0.000 0.804 221 E CB 0.355 30.047 29.700 -0.013 0.000 0.745 221 E HN 0.551 nan 8.360 nan 0.000 0.458 222 R N -0.347 120.206 120.500 0.089 0.000 2.451 222 R HA 0.633 4.974 4.340 0.001 0.000 0.307 222 R C -1.235 175.165 176.300 0.167 0.000 0.965 222 R CA -0.284 55.882 56.100 0.110 0.000 0.865 222 R CB 2.159 32.508 30.300 0.082 0.000 1.174 222 R HN 0.057 nan 8.270 nan 0.000 0.455 223 A N 2.941 125.899 122.820 0.230 0.000 2.610 223 A HA 0.730 5.050 4.320 0.001 0.000 0.291 223 A C -1.622 176.242 177.584 0.467 0.000 1.086 223 A CA -0.752 51.461 52.037 0.294 0.000 0.677 223 A CB 2.169 21.341 19.000 0.288 0.000 1.278 223 A HN 0.667 nan 8.150 nan 0.000 0.414 224 M N 0.638 120.402 119.600 0.274 0.000 2.501 224 M HA 0.803 5.284 4.480 0.001 0.000 0.293 224 M C -2.281 173.944 176.300 -0.125 0.000 1.192 224 M CA -0.600 54.779 55.300 0.132 0.000 0.886 224 M CB 1.908 34.527 32.600 0.032 0.000 1.710 224 M HN 0.785 nan 8.290 nan 0.000 0.457 225 F N 4.147 123.806 119.950 -0.485 0.000 2.529 225 F HA 0.661 5.188 4.527 0.000 0.000 0.320 225 F C -1.535 174.091 175.800 -0.289 0.000 1.118 225 F CA -0.572 57.107 58.000 -0.534 0.000 0.915 225 F CB 1.388 39.759 39.000 -1.049 0.000 1.161 225 F HN 0.440 nan 8.300 nan 0.000 0.445 226 I N 4.835 125.228 120.570 -0.295 0.000 2.378 226 I HA 0.309 4.479 4.170 0.001 0.000 0.291 226 I C -0.958 175.176 176.117 0.030 0.000 0.992 226 I CA -0.675 60.597 61.300 -0.047 0.000 1.154 226 I CB 1.719 39.645 38.000 -0.124 0.000 1.315 226 I HN 0.512 nan 8.210 nan 0.000 0.448 227 N N 5.683 124.504 118.700 0.202 0.000 2.399 227 N HA 0.304 5.045 4.740 0.001 0.000 0.280 227 N C -1.674 173.944 175.510 0.180 0.000 1.008 227 N CA -0.462 52.716 53.050 0.214 0.000 0.894 227 N CB 1.070 39.682 38.487 0.209 0.000 1.273 227 N HN 0.448 nan 8.380 nan 0.000 0.486 228 Y N 3.400 123.731 120.300 0.052 0.000 2.341 228 Y HA 0.494 5.044 4.550 0.001 0.000 0.338 228 Y C -0.423 175.515 175.900 0.063 0.000 0.965 228 Y CA -0.278 57.849 58.100 0.045 0.000 1.108 228 Y CB 0.766 39.230 38.460 0.006 0.000 1.180 228 Y HN 0.734 nan 8.280 nan 0.000 0.458 229 E N 2.291 122.211 120.200 -0.466 0.000 2.238 229 E HA 0.228 4.578 4.350 0.001 0.000 0.252 229 E C -1.552 174.837 176.600 -0.351 0.000 1.317 229 E CA -1.244 54.989 56.400 -0.279 0.000 0.921 229 E CB 0.881 30.507 29.700 -0.123 0.000 1.626 229 E HN 0.509 nan 8.360 nan 0.000 0.488 230 Q N 0.159 119.759 119.800 -0.334 0.000 2.454 230 Q HA 0.564 4.904 4.340 0.001 0.000 0.247 230 Q C -0.717 175.094 176.000 -0.314 0.000 1.028 230 Q CA 0.016 55.520 55.803 -0.498 0.000 0.910 230 Q CB 1.334 29.819 28.738 -0.422 0.000 1.276 230 Q HN 0.376 nan 8.270 nan 0.000 0.489 231 V N 1.069 120.811 119.914 -0.286 0.000 3.258 231 V HA 0.296 4.416 4.120 0.001 0.000 0.299 231 V C -1.336 174.647 176.094 -0.185 0.000 1.376 231 V CA -0.706 61.475 62.300 -0.198 0.000 1.063 231 V CB 2.309 34.020 31.823 -0.186 0.000 1.103 231 V HN 0.938 nan 8.190 nan 0.000 0.451 232 N N 2.729 121.331 118.700 -0.165 0.000 2.735 232 N HA -0.156 4.584 4.740 0.001 0.000 0.248 232 N C 0.473 175.971 175.510 -0.020 0.000 1.083 232 N CA 1.130 54.077 53.050 -0.172 0.000 0.703 232 N CB -0.588 37.668 38.487 -0.386 0.000 1.005 232 N HN 0.581 nan 8.380 nan 0.000 0.550 233 M N -1.394 118.211 119.600 0.009 0.000 2.618 233 M HA 0.107 4.588 4.480 0.001 0.000 0.240 233 M C 2.013 178.342 176.300 0.049 0.000 1.123 233 M CA 0.619 55.956 55.300 0.063 0.000 1.060 233 M CB -0.583 32.005 32.600 -0.020 0.000 1.535 233 M HN 0.256 nan 8.290 nan 0.000 0.507 234 G N 0.753 109.575 108.800 0.036 0.000 2.712 234 G HA2 -0.055 3.906 3.960 0.001 0.000 0.212 234 G HA3 -0.055 3.906 3.960 0.001 0.000 0.212 234 G C 0.313 175.240 174.900 0.045 0.000 1.142 234 G CA -0.012 45.102 45.100 0.024 0.000 0.789 234 G HN 0.502 nan 8.290 nan 0.000 0.535 235 D N -0.738 119.719 120.400 0.095 0.000 2.451 235 D HA 0.202 4.842 4.640 0.001 0.000 0.259 235 D C 1.505 177.864 176.300 0.098 0.000 1.201 235 D CA -0.852 53.214 54.000 0.110 0.000 1.028 235 D CB 0.592 41.490 40.800 0.164 0.000 1.095 235 D HN 0.035 nan 8.370 nan 0.000 0.539 236 R N -0.867 119.687 120.500 0.089 0.000 2.094 236 R HA -0.160 4.180 4.340 0.001 0.000 0.239 236 R C 2.172 178.500 176.300 0.046 0.000 1.137 236 R CA 1.515 57.651 56.100 0.059 0.000 0.943 236 R CB -0.804 29.536 30.300 0.066 0.000 0.850 236 R HN 0.422 nan 8.270 nan 0.000 0.433 237 F N 1.259 121.162 119.950 -0.079 0.000 2.126 237 F HA -0.118 4.409 4.527 0.001 0.000 0.299 237 F C 2.332 177.982 175.800 -0.250 0.000 1.096 237 F CA 1.859 59.733 58.000 -0.210 0.000 1.255 237 F CB -0.629 38.140 39.000 -0.384 0.000 0.997 237 F HN 0.054 nan 8.300 nan 0.000 0.479 238 G N -0.568 108.199 108.800 -0.055 0.000 2.418 238 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 238 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 238 G C 1.465 176.297 174.900 -0.113 0.000 1.158 238 G CA 0.618 45.682 45.100 -0.061 0.000 0.771 238 G HN 0.302 nan 8.290 nan 0.000 0.545 239 Q N 0.366 120.123 119.800 -0.072 0.000 2.096 239 Q HA -0.036 4.305 4.340 0.001 0.000 0.204 239 Q C 2.698 178.631 176.000 -0.112 0.000 0.982 239 Q CA 0.906 56.667 55.803 -0.071 0.000 0.850 239 Q CB -0.436 28.280 28.738 -0.037 0.000 0.901 239 Q HN 0.594 nan 8.270 nan 0.000 0.422 240 I N 0.208 120.678 120.570 -0.167 0.000 2.226 240 I HA -0.293 3.877 4.170 0.001 0.000 0.245 240 I C 2.464 178.441 176.117 -0.234 0.000 1.100 240 I CA 0.997 62.177 61.300 -0.199 0.000 1.374 240 I CB -0.297 37.553 38.000 -0.251 0.000 1.057 240 I HN 0.186 nan 8.210 nan 0.000 0.413 241 M N 0.275 119.673 119.600 -0.338 0.000 2.073 241 M HA -0.261 4.219 4.480 0.001 0.000 0.258 241 M C 2.408 178.624 176.300 -0.139 0.000 1.070 241 M CA 2.144 57.277 55.300 -0.277 0.000 1.103 241 M CB -0.513 31.895 32.600 -0.320 0.000 1.321 241 M HN 0.181 nan 8.290 nan 0.000 0.405 242 I N -0.206 120.295 120.570 -0.115 0.000 2.208 242 I HA -0.285 3.886 4.170 0.001 0.000 0.245 242 I C 2.480 178.570 176.117 -0.044 0.000 1.097 242 I CA 1.226 62.488 61.300 -0.063 0.000 1.363 242 I CB -0.585 37.383 38.000 -0.054 0.000 1.051 242 I HN 0.309 nan 8.210 nan 0.000 0.413 243 E N 0.931 121.096 120.200 -0.058 0.000 2.058 243 E HA -0.206 4.145 4.350 0.001 0.000 0.194 243 E C 1.889 178.468 176.600 -0.035 0.000 0.997 243 E CA 1.279 57.653 56.400 -0.043 0.000 0.801 243 E CB -0.478 29.192 29.700 -0.050 0.000 0.746 243 E HN 0.532 nan 8.360 nan 0.000 0.450 244 N N 0.783 119.453 118.700 -0.049 0.000 2.166 244 N HA -0.102 4.638 4.740 0.001 0.000 0.186 244 N C 2.055 177.561 175.510 -0.008 0.000 1.019 244 N CA 0.683 53.712 53.050 -0.034 0.000 0.856 244 N CB -0.339 38.117 38.487 -0.052 0.000 0.993 244 N HN 0.147 nan 8.380 nan 0.000 0.426 245 L N 0.430 121.655 121.223 0.003 0.000 2.109 245 L HA 0.031 4.371 4.340 0.001 0.000 0.207 245 L C 2.382 179.274 176.870 0.037 0.000 1.086 245 L CA 0.705 55.568 54.840 0.039 0.000 0.760 245 L CB -0.153 41.948 42.059 0.070 0.000 0.910 245 L HN 0.058 nan 8.230 nan 0.000 0.437 246 R N -0.039 120.473 120.500 0.020 0.000 2.105 246 R HA -0.160 4.181 4.340 0.001 0.000 0.239 246 R C 2.372 178.678 176.300 0.009 0.000 1.135 246 R CA 1.356 57.466 56.100 0.016 0.000 0.967 246 R CB -0.218 30.084 30.300 0.004 0.000 0.861 246 R HN 0.350 nan 8.270 nan 0.000 0.442 247 R N 0.066 120.568 120.500 0.003 0.000 2.148 247 R HA -0.028 4.313 4.340 0.001 0.000 0.223 247 R C 1.428 177.728 176.300 0.001 0.000 1.088 247 R CA 0.849 56.949 56.100 -0.001 0.000 0.985 247 R CB -0.017 30.280 30.300 -0.006 0.000 0.880 247 R HN 0.115 nan 8.270 nan 0.000 0.451 248 R N 1.316 121.821 120.500 0.008 0.000 2.541 248 R HA 0.031 4.372 4.340 0.001 0.000 0.245 248 R C -0.077 176.224 176.300 0.003 0.000 1.154 248 R CA 0.051 56.155 56.100 0.007 0.000 1.179 248 R CB -0.128 30.182 30.300 0.016 0.000 1.189 248 R HN 0.251 nan 8.270 nan 0.000 0.526 249 Q N -0.949 118.852 119.800 0.002 0.000 2.436 249 Q HA -0.250 4.090 4.340 0.001 0.000 0.264 249 Q C -0.574 175.428 176.000 0.002 0.000 1.093 249 Q CA 0.807 56.609 55.803 -0.002 0.000 0.994 249 Q CB -1.605 27.126 28.738 -0.013 0.000 1.434 249 Q HN 0.476 nan 8.270 nan 0.000 0.520 250 C N 1.131 120.444 119.300 0.022 0.000 2.521 250 C HA 0.400 4.860 4.460 0.001 0.000 0.291 250 C C -0.203 174.849 174.990 0.104 0.000 1.074 250 C CA -0.927 58.117 59.018 0.044 0.000 1.495 250 C CB 0.443 28.200 27.740 0.028 0.000 1.862 250 C HN 0.358 nan 8.230 nan 0.000 0.418 251 D N 2.843 123.305 120.400 0.104 0.000 2.304 251 D HA 0.315 4.955 4.640 0.001 0.000 0.247 251 D C 0.023 176.420 176.300 0.161 0.000 1.089 251 D CA -0.111 53.951 54.000 0.103 0.000 0.910 251 D CB 0.937 41.776 40.800 0.065 0.000 1.199 251 D HN 0.632 nan 8.370 nan 0.000 0.426 252 L N 3.602 124.880 121.223 0.092 0.000 2.466 252 L HA 0.291 4.632 4.340 0.001 0.000 0.248 252 L C 1.479 178.358 176.870 0.015 0.000 1.240 252 L CA -0.536 54.325 54.840 0.034 0.000 1.180 252 L CB 0.226 42.267 42.059 -0.030 0.000 1.413 252 L HN 0.534 nan 8.230 nan 0.000 0.406 253 A N 1.722 124.573 122.820 0.051 0.000 2.024 253 A HA -0.100 4.220 4.320 0.001 0.000 0.220 253 A C 1.915 179.503 177.584 0.007 0.000 1.164 253 A CA 1.689 53.748 52.037 0.036 0.000 0.643 253 A CB -0.261 18.776 19.000 0.063 0.000 0.806 253 A HN 0.685 nan 8.150 nan 0.000 0.451 254 G N -1.420 107.370 108.800 -0.017 0.000 3.434 254 G HA2 0.284 4.244 3.960 0.001 0.000 0.258 254 G HA3 0.284 4.244 3.960 0.001 0.000 0.258 254 G C 0.941 175.806 174.900 -0.058 0.000 1.128 254 G CA 0.587 45.666 45.100 -0.036 0.000 0.792 254 G HN 0.276 nan 8.290 nan 0.000 0.539 255 V N 0.147 120.026 119.914 -0.057 0.000 2.720 255 V HA -0.127 3.993 4.120 0.001 0.000 0.256 255 V C 2.464 178.524 176.094 -0.057 0.000 1.082 255 V CA 2.418 64.677 62.300 -0.068 0.000 1.101 255 V CB 0.177 31.964 31.823 -0.060 0.000 0.693 255 V HN 0.649 nan 8.190 nan 0.000 0.479 256 E N -0.397 119.777 120.200 -0.042 0.000 2.130 256 E HA -0.249 4.101 4.350 0.001 0.000 0.196 256 E C 1.939 178.512 176.600 -0.045 0.000 0.998 256 E CA 1.961 58.339 56.400 -0.037 0.000 0.806 256 E CB -0.166 29.517 29.700 -0.027 0.000 0.738 256 E HN 0.681 nan 8.360 nan 0.000 0.459 257 T N -0.355 114.168 114.554 -0.052 0.000 3.035 257 T HA -0.062 4.288 4.350 0.001 0.000 0.268 257 T C 1.512 176.168 174.700 -0.073 0.000 1.109 257 T CA 0.753 62.818 62.100 -0.058 0.000 1.119 257 T CB -0.126 68.708 68.868 -0.058 0.000 0.900 257 T HN 0.283 nan 8.240 nan 0.000 0.503 258 C N 1.758 121.009 119.300 -0.081 0.000 2.578 258 C HA 0.251 4.711 4.460 0.001 0.000 0.285 258 C C 2.408 177.346 174.990 -0.087 0.000 1.297 258 C CA -0.932 58.025 59.018 -0.100 0.000 1.690 258 C CB -1.381 26.285 27.740 -0.123 0.000 1.773 258 C HN 0.575 nan 8.230 nan 0.000 0.594 259 K N 2.324 122.684 120.400 -0.068 0.000 2.044 259 K HA -0.132 4.188 4.320 0.001 0.000 0.210 259 K C 0.883 177.442 176.600 -0.068 0.000 1.049 259 K CA 1.898 58.151 56.287 -0.057 0.000 0.927 259 K CB 0.118 32.591 32.500 -0.045 0.000 0.713 259 K HN 0.647 nan 8.250 nan 0.000 0.443 260 S N -2.474 113.181 115.700 -0.075 0.000 2.615 260 S HA 0.233 4.703 4.470 0.001 0.000 0.269 260 S C 0.694 175.243 174.600 -0.084 0.000 1.161 260 S CA -0.994 57.158 58.200 -0.080 0.000 0.817 260 S CB 0.750 63.912 63.200 -0.063 0.000 1.131 260 S HN 0.096 nan 8.310 nan 0.000 0.467 261 L N 0.884 122.057 121.223 -0.083 0.000 2.127 261 L HA -0.088 4.253 4.340 0.001 0.000 0.211 261 L C 2.501 179.327 176.870 -0.075 0.000 1.089 261 L CA 1.346 56.138 54.840 -0.079 0.000 0.757 261 L CB -0.561 41.456 42.059 -0.069 0.000 0.899 261 L HN 0.694 nan 8.230 nan 0.000 0.434 262 E N 0.122 120.283 120.200 -0.065 0.000 2.077 262 E HA -0.189 4.162 4.350 0.001 0.000 0.193 262 E C 2.423 178.988 176.600 -0.058 0.000 0.989 262 E CA 1.713 58.078 56.400 -0.058 0.000 0.800 262 E CB -0.394 29.278 29.700 -0.047 0.000 0.746 262 E HN 0.579 nan 8.360 nan 0.000 0.452 263 S N 0.802 116.467 115.700 -0.058 0.000 2.402 263 S HA -0.130 4.340 4.470 0.001 0.000 0.229 263 S C 1.876 176.438 174.600 -0.063 0.000 1.021 263 S CA 0.685 58.852 58.200 -0.055 0.000 0.974 263 S CB -0.085 63.084 63.200 -0.052 0.000 0.800 263 S HN 0.088 nan 8.310 nan 0.000 0.484 264 Q N 1.607 121.363 119.800 -0.074 0.000 2.046 264 Q HA 0.018 4.358 4.340 0.001 0.000 0.200 264 Q C 2.226 178.173 176.000 -0.089 0.000 0.975 264 Q CA 1.361 57.115 55.803 -0.082 0.000 0.836 264 Q CB -0.359 28.327 28.738 -0.087 0.000 0.896 264 Q HN 0.670 nan 8.270 nan 0.000 0.428 265 K N 0.575 120.920 120.400 -0.092 0.000 2.057 265 K HA -0.196 4.124 4.320 0.001 0.000 0.207 265 K C 2.055 178.612 176.600 -0.072 0.000 1.049 265 K CA 1.328 57.556 56.287 -0.099 0.000 0.931 265 K CB -0.051 32.387 32.500 -0.103 0.000 0.714 265 K HN 0.059 nan 8.250 nan 0.000 0.440 266 E N 1.603 121.768 120.200 -0.057 0.000 2.077 266 E HA -0.199 4.151 4.350 0.001 0.000 0.193 266 E C 1.973 178.554 176.600 -0.032 0.000 0.989 266 E CA 1.253 57.629 56.400 -0.039 0.000 0.800 266 E CB -0.081 29.598 29.700 -0.035 0.000 0.746 266 E HN 0.168 nan 8.360 nan 0.000 0.452 267 R N 0.395 120.868 120.500 -0.045 0.000 2.117 267 R HA -0.173 4.167 4.340 0.001 0.000 0.243 267 R C 2.200 178.479 176.300 -0.035 0.000 1.143 267 R CA 1.702 57.776 56.100 -0.043 0.000 0.968 267 R CB -0.534 29.729 30.300 -0.062 0.000 0.863 267 R HN 0.326 nan 8.270 nan 0.000 0.444 268 L N 0.738 121.923 121.223 -0.063 0.000 2.005 268 L HA -0.163 4.177 4.340 0.001 0.000 0.207 268 L C 2.640 179.582 176.870 0.120 0.000 1.072 268 L CA 1.207 56.019 54.840 -0.048 0.000 0.744 268 L CB -0.474 41.488 42.059 -0.161 0.000 0.895 268 L HN 0.204 nan 8.230 nan 0.000 0.433 269 L N -0.288 120.970 121.223 0.059 0.000 2.131 269 L HA -0.161 4.179 4.340 0.001 0.000 0.210 269 L C 2.599 179.502 176.870 0.055 0.000 1.092 269 L CA 1.434 56.316 54.840 0.070 0.000 0.759 269 L CB -0.570 41.501 42.059 0.020 0.000 0.903 269 L HN 0.401 nan 8.230 nan 0.000 0.435 270 S N -1.911 113.811 115.700 0.036 0.000 2.593 270 S HA 0.042 4.512 4.470 0.001 0.000 0.217 270 S C 1.002 175.618 174.600 0.026 0.000 0.966 270 S CA -0.045 58.166 58.200 0.019 0.000 0.914 270 S CB -0.120 63.083 63.200 0.004 0.000 0.776 270 S HN 0.389 nan 8.310 nan 0.000 0.523 271 N N 0.948 119.688 118.700 0.067 0.000 2.480 271 N HA 0.300 5.040 4.740 0.001 0.000 0.281 271 N C 0.714 176.242 175.510 0.031 0.000 1.381 271 N CA 0.512 53.602 53.050 0.067 0.000 0.903 271 N CB 0.946 39.488 38.487 0.092 0.000 1.274 271 N HN 0.581 nan 8.380 nan 0.000 0.505 272 G N 0.090 108.860 108.800 -0.050 0.000 2.176 272 G HA2 -0.225 3.735 3.960 0.001 0.000 0.232 272 G HA3 -0.225 3.735 3.960 0.001 0.000 0.232 272 G C -0.423 174.252 174.900 -0.375 0.000 0.986 272 G CA -0.473 44.484 45.100 -0.237 0.000 0.643 272 G HN 0.289 nan 8.290 nan 0.000 0.522 273 W N 0.724 122.000 121.300 -0.039 0.000 2.381 273 W HA 0.707 5.367 4.660 0.001 0.000 0.329 273 W C 1.228 177.733 176.519 -0.022 0.000 1.157 273 W CA -0.451 56.880 57.345 -0.024 0.000 1.240 273 W CB 0.841 30.281 29.460 -0.034 0.000 1.199 273 W HN 0.113 nan 8.180 nan 0.000 0.579 274 E N 0.251 120.575 120.200 0.205 0.000 2.216 274 E HA -0.019 4.331 4.350 0.001 0.000 0.192 274 E C 0.668 177.324 176.600 0.094 0.000 0.973 274 E CA 0.767 57.230 56.400 0.105 0.000 0.851 274 E CB 0.341 30.083 29.700 0.071 0.000 0.804 274 E HN 0.416 nan 8.360 nan 0.000 0.477 275 T N -1.665 112.963 114.554 0.122 0.000 2.907 275 T HA 0.778 5.129 4.350 0.001 0.000 0.292 275 T C -0.789 173.903 174.700 -0.014 0.000 1.043 275 T CA -0.964 61.160 62.100 0.040 0.000 1.003 275 T CB 2.246 71.137 68.868 0.038 0.000 1.084 275 T HN 0.010 nan 8.240 nan 0.000 0.483 276 A N 1.556 124.304 122.820 -0.120 0.000 2.456 276 A HA 0.709 5.030 4.320 0.001 0.000 0.288 276 A C -0.486 176.885 177.584 -0.356 0.000 1.042 276 A CA -0.786 51.117 52.037 -0.224 0.000 0.738 276 A CB 1.366 20.282 19.000 -0.140 0.000 1.266 276 A HN 0.850 nan 8.150 nan 0.000 0.407 277 S N 0.193 115.492 115.700 -0.668 0.000 2.566 277 S HA 0.960 5.430 4.470 0.001 0.000 0.298 277 S C -0.222 173.920 174.600 -0.764 0.000 1.083 277 S CA -0.029 57.653 58.200 -0.863 0.000 0.978 277 S CB 1.886 64.142 63.200 -1.573 0.000 1.073 277 S HN 2.022 nan 8.310 nan 0.000 0.491 278 A N 1.054 123.618 122.820 -0.426 0.000 2.589 278 A HA 0.831 5.151 4.320 0.001 0.000 0.296 278 A C -1.575 176.011 177.584 0.002 0.000 1.062 278 A CA -0.692 51.261 52.037 -0.141 0.000 0.686 278 A CB 1.489 20.422 19.000 -0.111 0.000 1.282 278 A HN 0.875 nan 8.150 nan 0.000 0.404 279 V N 1.859 121.825 119.914 0.086 0.000 2.888 279 V HA 0.627 4.747 4.120 0.001 0.000 0.309 279 V C -1.315 174.779 176.094 0.001 0.000 1.114 279 V CA -0.344 61.993 62.300 0.062 0.000 0.940 279 V CB 2.130 33.995 31.823 0.069 0.000 1.021 279 V HN 1.274 nan 8.190 nan 0.000 0.426 280 D N 5.603 125.996 120.400 -0.012 0.000 2.358 280 D HA 0.172 4.812 4.640 0.001 0.000 0.244 280 D C 0.878 177.176 176.300 -0.003 0.000 1.163 280 D CA -0.447 53.539 54.000 -0.023 0.000 0.945 280 D CB 0.771 41.544 40.800 -0.046 0.000 1.152 280 D HN 0.342 nan 8.370 nan 0.000 0.451 281 M N 0.540 120.159 119.600 0.031 0.000 2.476 281 M HA 0.008 4.489 4.480 0.001 0.000 0.262 281 M C 1.614 177.965 176.300 0.086 0.000 1.079 281 M CA 0.789 56.129 55.300 0.066 0.000 1.104 281 M CB -0.946 31.732 32.600 0.130 0.000 1.409 281 M HN 0.602 nan 8.290 nan 0.000 0.467 282 M N 0.612 120.249 119.600 0.062 0.000 2.156 282 M HA -0.135 4.346 4.480 0.001 0.000 0.264 282 M C 2.010 178.388 176.300 0.131 0.000 1.067 282 M CA 1.709 57.059 55.300 0.083 0.000 1.131 282 M CB -0.405 32.213 32.600 0.031 0.000 1.368 282 M HN 0.332 nan 8.290 nan 0.000 0.416 283 E N -0.322 119.930 120.200 0.088 0.000 2.077 283 E HA -0.236 4.114 4.350 0.001 0.000 0.193 283 E C 2.079 178.762 176.600 0.138 0.000 0.989 283 E CA 1.444 57.910 56.400 0.111 0.000 0.800 283 E CB -0.339 29.421 29.700 0.100 0.000 0.746 283 E HN 0.601 nan 8.360 nan 0.000 0.452 284 L N 0.067 121.319 121.223 0.048 0.000 2.046 284 L HA -0.207 4.134 4.340 0.001 0.000 0.208 284 L C 2.435 179.402 176.870 0.162 0.000 1.077 284 L CA 1.667 56.504 54.840 -0.004 0.000 0.747 284 L CB -0.406 41.510 42.059 -0.239 0.000 0.896 284 L HN 0.265 nan 8.230 nan 0.000 0.432 285 Y N 0.834 121.169 120.300 0.058 0.000 2.145 285 Y HA -0.291 4.259 4.550 0.001 0.000 0.286 285 Y C 2.362 178.317 175.900 0.092 0.000 1.145 285 Y CA 2.091 60.244 58.100 0.089 0.000 1.148 285 Y CB -0.221 38.291 38.460 0.087 0.000 0.981 285 Y HN 0.323 nan 8.280 nan 0.000 0.507 286 N N 0.308 119.145 118.700 0.229 0.000 2.443 286 N HA -0.125 4.616 4.740 0.001 0.000 0.184 286 N C 1.306 176.864 175.510 0.080 0.000 1.037 286 N CA 1.186 54.316 53.050 0.134 0.000 0.896 286 N CB -0.247 38.329 38.487 0.148 0.000 0.959 286 N HN 0.471 nan 8.380 nan 0.000 0.442 287 R N -0.147 120.423 120.500 0.118 0.000 2.334 287 R HA 0.227 4.567 4.340 0.001 0.000 0.216 287 R C 0.269 176.621 176.300 0.086 0.000 0.905 287 R CA -0.213 55.964 56.100 0.128 0.000 1.064 287 R CB 0.283 30.729 30.300 0.243 0.000 1.046 287 R HN 0.139 nan 8.270 nan 0.000 0.508 288 L N 2.438 123.671 121.223 0.017 0.000 2.483 288 L HA 0.081 4.421 4.340 0.001 0.000 0.275 288 L C -1.872 174.974 176.870 -0.040 0.000 1.220 288 L CA -1.639 53.178 54.840 -0.037 0.000 0.833 288 L CB -0.075 41.882 42.059 -0.171 0.000 1.102 288 L HN -0.228 nan 8.230 nan 0.000 0.490 289 P HA 0.023 nan 4.420 nan 0.000 0.264 289 P C 0.135 177.406 177.300 -0.048 0.000 1.183 289 P CA 0.141 63.230 63.100 -0.019 0.000 0.763 289 P CB 0.483 32.182 31.700 -0.002 0.000 0.807 290 R N 2.988 123.467 120.500 -0.035 0.000 2.119 290 R HA -0.235 4.105 4.340 0.001 0.000 0.246 290 R C 2.068 178.339 176.300 -0.047 0.000 1.146 290 R CA 2.131 58.207 56.100 -0.041 0.000 0.962 290 R CB -0.859 29.429 30.300 -0.020 0.000 0.863 290 R HN 0.548 nan 8.270 nan 0.000 0.442 291 A N 0.773 123.571 122.820 -0.036 0.000 1.933 291 A HA -0.169 4.151 4.320 0.001 0.000 0.218 291 A C 1.965 179.514 177.584 -0.058 0.000 1.175 291 A CA 1.231 53.246 52.037 -0.038 0.000 0.628 291 A CB -0.260 18.726 19.000 -0.023 0.000 0.814 291 A HN 0.153 nan 8.150 nan 0.000 0.444 292 E N -0.046 120.114 120.200 -0.066 0.000 2.077 292 E HA -0.109 4.242 4.350 0.001 0.000 0.193 292 E C 2.231 178.735 176.600 -0.160 0.000 0.989 292 E CA 1.348 57.690 56.400 -0.097 0.000 0.800 292 E CB -0.445 29.212 29.700 -0.072 0.000 0.746 292 E HN 0.369 nan 8.360 nan 0.000 0.452 293 V N 0.917 120.731 119.914 -0.168 0.000 2.343 293 V HA -0.231 3.890 4.120 0.001 0.000 0.247 293 V C 2.398 178.433 176.094 -0.100 0.000 1.051 293 V CA 1.844 64.029 62.300 -0.192 0.000 1.036 293 V CB -0.623 31.067 31.823 -0.222 0.000 0.654 293 V HN 0.164 nan 8.190 nan 0.000 0.451 294 S N -0.556 115.098 115.700 -0.076 0.000 2.370 294 S HA -0.252 4.219 4.470 0.001 0.000 0.226 294 S C 2.111 176.668 174.600 -0.072 0.000 1.033 294 S CA 1.836 60.005 58.200 -0.051 0.000 1.011 294 S CB -0.412 62.766 63.200 -0.037 0.000 0.852 294 S HN 0.534 nan 8.310 nan 0.000 0.457 295 R N 0.744 121.183 120.500 -0.102 0.000 2.073 295 R HA -0.087 4.253 4.340 0.001 0.000 0.234 295 R C 2.034 178.219 176.300 -0.192 0.000 1.134 295 R CA 1.369 57.388 56.100 -0.134 0.000 0.952 295 R CB -0.334 29.883 30.300 -0.139 0.000 0.850 295 R HN 0.282 nan 8.270 nan 0.000 0.433 296 I N 1.614 122.049 120.570 -0.224 0.000 2.127 296 I HA -0.263 3.908 4.170 0.001 0.000 0.241 296 I C 2.035 178.080 176.117 -0.120 0.000 1.075 296 I CA 1.654 62.810 61.300 -0.241 0.000 1.334 296 I CB -1.256 36.648 38.000 -0.159 0.000 1.040 296 I HN 0.309 nan 8.210 nan 0.000 0.405 297 E N 0.633 120.810 120.200 -0.039 0.000 2.204 297 E HA -0.183 4.167 4.350 0.001 0.000 0.195 297 E C 2.157 178.753 176.600 -0.006 0.000 0.990 297 E CA 1.524 57.927 56.400 0.005 0.000 0.821 297 E CB -0.104 29.610 29.700 0.023 0.000 0.750 297 E HN 0.555 nan 8.360 nan 0.000 0.477 298 S N 0.487 116.158 115.700 -0.049 0.000 2.481 298 S HA -0.048 4.422 4.470 0.001 0.000 0.231 298 S C 1.947 176.505 174.600 -0.069 0.000 0.996 298 S CA 0.413 58.588 58.200 -0.043 0.000 0.942 298 S CB -0.230 62.932 63.200 -0.062 0.000 0.768 298 S HN 0.178 nan 8.310 nan 0.000 0.520 299 L N 0.265 121.400 121.223 -0.147 0.000 2.095 299 L HA 0.274 4.614 4.340 0.001 0.000 0.204 299 L C 0.796 177.625 176.870 -0.069 0.000 1.080 299 L CA 0.897 55.612 54.840 -0.208 0.000 0.759 299 L CB -0.254 41.480 42.059 -0.541 0.000 0.914 299 L HN 0.358 nan 8.230 nan 0.000 0.439 300 E N -1.167 119.045 120.200 0.019 0.000 2.352 300 E HA 0.249 4.599 4.350 0.001 0.000 0.280 300 E C -1.648 175.048 176.600 0.161 0.000 0.930 300 E CA -0.651 55.823 56.400 0.124 0.000 0.765 300 E CB 2.580 32.395 29.700 0.193 0.000 1.219 300 E HN -0.132 nan 8.360 nan 0.000 0.434 301 F N 2.951 122.932 119.950 0.052 0.000 2.410 301 F HA 0.334 4.861 4.527 0.001 0.000 0.348 301 F C -0.843 174.996 175.800 0.065 0.000 1.106 301 F CA -0.698 57.332 58.000 0.050 0.000 1.163 301 F CB 0.505 39.527 39.000 0.036 0.000 1.129 301 F HN 0.269 nan 8.300 nan 0.000 0.516 302 L N 7.277 128.143 121.223 -0.594 0.000 2.280 302 L HA 0.297 4.637 4.340 0.001 0.000 0.287 302 L C 0.544 177.058 176.870 -0.593 0.000 1.023 302 L CA -0.372 54.237 54.840 -0.383 0.000 0.819 302 L CB 0.818 42.750 42.059 -0.213 0.000 1.212 302 L HN 0.736 nan 8.230 nan 0.000 0.420 303 D N 2.460 122.749 120.400 -0.185 0.000 2.323 303 D HA -0.051 4.589 4.640 0.001 0.000 0.209 303 D C -0.155 176.136 176.300 -0.014 0.000 0.973 303 D CA 0.447 54.451 54.000 0.006 0.000 0.874 303 D CB 0.226 41.156 40.800 0.216 0.000 0.930 303 D HN 0.535 nan 8.370 nan 0.000 0.521 304 E N 0.607 120.780 120.200 -0.046 0.000 2.283 304 E HA 0.138 4.488 4.350 0.001 0.000 0.258 304 E C 0.395 176.965 176.600 -0.049 0.000 0.893 304 E CA -0.675 55.709 56.400 -0.027 0.000 0.798 304 E CB 1.596 31.299 29.700 0.005 0.000 1.242 304 E HN -0.243 nan 8.360 nan 0.000 0.414 305 M N 1.520 121.090 119.600 -0.051 0.000 2.319 305 M HA -0.026 4.455 4.480 0.001 0.000 0.265 305 M C 1.429 177.698 176.300 -0.052 0.000 1.068 305 M CA 1.135 56.402 55.300 -0.055 0.000 1.118 305 M CB -0.834 31.743 32.600 -0.039 0.000 1.395 305 M HN 0.561 nan 8.290 nan 0.000 0.435 306 E N 0.709 120.884 120.200 -0.042 0.000 2.208 306 E HA -0.036 4.315 4.350 0.001 0.000 0.193 306 E C 2.024 178.576 176.600 -0.079 0.000 0.988 306 E CA 0.759 57.128 56.400 -0.052 0.000 0.828 306 E CB -0.263 29.415 29.700 -0.036 0.000 0.763 306 E HN 0.455 nan 8.360 nan 0.000 0.478 307 L N -0.294 120.895 121.223 -0.056 0.000 2.017 307 L HA -0.166 4.175 4.340 0.001 0.000 0.208 307 L C 2.280 179.105 176.870 -0.076 0.000 1.073 307 L CA 0.862 55.670 54.840 -0.052 0.000 0.745 307 L CB -0.403 41.659 42.059 0.006 0.000 0.894 307 L HN 0.276 nan 8.230 nan 0.000 0.432 308 L N 0.349 121.528 121.223 -0.073 0.000 1.989 308 L HA -0.263 4.078 4.340 0.001 0.000 0.211 308 L C 2.446 179.247 176.870 -0.115 0.000 1.071 308 L CA 2.082 56.861 54.840 -0.101 0.000 0.749 308 L CB -0.575 41.401 42.059 -0.139 0.000 0.890 308 L HN 0.231 nan 8.230 nan 0.000 0.431 309 E N -0.687 119.450 120.200 -0.107 0.000 2.065 309 E HA -0.340 4.010 4.350 0.001 0.000 0.201 309 E C 2.259 178.791 176.600 -0.113 0.000 1.016 309 E CA 2.017 58.362 56.400 -0.091 0.000 0.818 309 E CB -0.339 29.319 29.700 -0.070 0.000 0.749 309 E HN 0.587 nan 8.360 nan 0.000 0.453 310 Q N -0.359 119.322 119.800 -0.198 0.000 2.061 310 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 310 Q C 2.185 177.982 176.000 -0.338 0.000 0.984 310 Q CA 1.728 57.299 55.803 -0.387 0.000 0.846 310 Q CB -0.419 27.873 28.738 -0.744 0.000 0.902 310 Q HN 0.435 nan 8.270 nan 0.000 0.421 311 L N -0.715 120.385 121.223 -0.205 0.000 2.017 311 L HA -0.170 4.171 4.340 0.001 0.000 0.208 311 L C 1.977 178.990 176.870 0.239 0.000 1.073 311 L CA 1.644 56.553 54.840 0.114 0.000 0.745 311 L CB -0.305 41.840 42.059 0.145 0.000 0.894 311 L HN 0.323 nan 8.230 nan 0.000 0.432 312 M N -0.877 118.777 119.600 0.090 0.000 2.229 312 M HA -0.088 4.392 4.480 0.001 0.000 0.264 312 M C 2.032 178.383 176.300 0.085 0.000 1.063 312 M CA 1.234 56.586 55.300 0.087 0.000 1.114 312 M CB -1.011 31.573 32.600 -0.026 0.000 1.387 312 M HN 0.247 nan 8.290 nan 0.000 0.420 313 R N -0.607 119.910 120.500 0.028 0.000 2.323 313 R HA -0.028 4.312 4.340 0.001 0.000 0.198 313 R C 0.475 176.640 176.300 -0.225 0.000 0.988 313 R CA 0.676 56.724 56.100 -0.087 0.000 1.041 313 R CB -0.533 29.683 30.300 -0.142 0.000 0.926 313 R HN 0.525 nan 8.270 nan 0.000 0.476 314 H N -1.655 117.399 119.070 -0.027 0.000 2.542 314 H HA 0.246 4.803 4.556 0.001 0.000 0.283 314 H C -0.801 174.281 175.328 -0.410 0.000 1.059 314 H CA 0.034 56.005 56.048 -0.128 0.000 1.162 314 H CB 0.244 30.007 29.762 0.002 0.000 1.539 314 H HN -0.004 nan 8.280 nan 0.000 0.543 315 Y N -0.348 119.925 120.300 -0.044 0.000 2.545 315 Y HA 0.469 5.019 4.550 0.001 0.000 0.348 315 Y C -0.108 175.648 175.900 -0.241 0.000 1.002 315 Y CA -1.387 56.587 58.100 -0.209 0.000 1.039 315 Y CB 1.602 39.938 38.460 -0.207 0.000 1.271 315 Y HN 0.172 nan 8.280 nan 0.000 0.467 316 C N 1.285 120.447 119.300 -0.231 0.000 3.090 316 C HA 0.872 5.332 4.460 0.001 0.000 0.305 316 C C -1.758 173.147 174.990 -0.142 0.000 1.292 316 C CA -1.135 57.796 59.018 -0.146 0.000 1.482 316 C CB 1.081 28.748 27.740 -0.121 0.000 1.897 316 C HN 0.843 nan 8.230 nan 0.000 0.469 317 L N 2.188 123.431 121.223 0.033 0.000 2.349 317 L HA 0.796 5.137 4.340 0.001 0.000 0.278 317 L C -0.532 176.502 176.870 0.274 0.000 0.996 317 L CA 0.047 54.987 54.840 0.167 0.000 0.825 317 L CB 0.897 43.045 42.059 0.147 0.000 1.243 317 L HN 1.075 nan 8.230 nan 0.000 0.412 318 C N 3.857 123.318 119.300 0.268 0.000 2.561 318 C HA 0.863 5.323 4.460 0.001 0.000 0.319 318 C C -1.069 174.157 174.990 0.394 0.000 1.198 318 C CA -0.850 58.304 59.018 0.227 0.000 1.665 318 C CB 0.624 28.386 27.740 0.038 0.000 2.258 318 C HN 0.973 nan 8.230 nan 0.000 0.493 319 W N 0.772 122.062 121.300 -0.016 0.000 3.256 319 W HA 0.794 5.454 4.660 0.000 0.000 0.324 319 W C -0.842 175.642 176.519 -0.059 0.000 1.196 319 W CA -0.746 56.575 57.345 -0.039 0.000 1.206 319 W CB 0.864 30.318 29.460 -0.010 0.000 1.385 319 W HN 0.899 nan 8.180 nan 0.000 0.522 320 A N 2.106 124.906 122.820 -0.034 0.000 2.454 320 A HA 0.941 5.262 4.320 0.001 0.000 0.302 320 A C -0.444 177.198 177.584 0.095 0.000 1.079 320 A CA -0.360 51.617 52.037 -0.100 0.000 0.731 320 A CB 1.748 20.551 19.000 -0.330 0.000 1.299 320 A HN 1.125 nan 8.150 nan 0.000 0.413 321 T N -1.117 113.620 114.554 0.306 0.000 2.887 321 T HA 0.845 5.196 4.350 0.001 0.000 0.292 321 T C -0.862 174.140 174.700 0.503 0.000 1.087 321 T CA -0.709 61.659 62.100 0.448 0.000 1.009 321 T CB 1.777 70.829 68.868 0.306 0.000 1.203 321 T HN 1.173 nan 8.240 nan 0.000 0.518 322 K N -0.657 119.967 120.400 0.373 0.000 2.546 322 K HA 0.611 4.932 4.320 0.001 0.000 0.264 322 K C 0.535 177.198 176.600 0.104 0.000 0.937 322 K CA -0.751 55.627 56.287 0.152 0.000 0.833 322 K CB 1.122 33.593 32.500 -0.047 0.000 1.378 322 K HN 1.475 nan 8.250 nan 0.000 0.432 323 G N 0.718 109.551 108.800 0.054 0.000 2.233 323 G HA2 -0.286 3.675 3.960 0.001 0.000 0.270 323 G HA3 -0.286 3.675 3.960 0.001 0.000 0.270 323 G C 0.605 175.543 174.900 0.062 0.000 1.011 323 G CA 0.565 45.690 45.100 0.042 0.000 0.762 323 G HN 0.999 nan 8.290 nan 0.000 0.511 324 G N -0.565 108.287 108.800 0.087 0.000 3.088 324 G HA2 0.120 4.080 3.960 0.001 0.000 0.217 324 G HA3 0.120 4.080 3.960 0.001 0.000 0.217 324 G C 1.305 176.242 174.900 0.062 0.000 1.159 324 G CA 0.841 45.995 45.100 0.091 0.000 0.760 324 G HN 0.399 nan 8.290 nan 0.000 0.550 325 N N 1.327 120.057 118.700 0.049 0.000 2.149 325 N HA -0.089 4.651 4.740 0.001 0.000 0.188 325 N C 1.944 177.470 175.510 0.026 0.000 1.019 325 N CA 0.835 53.907 53.050 0.037 0.000 0.857 325 N CB 0.027 38.532 38.487 0.030 0.000 0.997 325 N HN 0.268 nan 8.380 nan 0.000 0.426 326 E N 0.377 120.589 120.200 0.020 0.000 2.208 326 E HA 0.003 4.354 4.350 0.001 0.000 0.193 326 E C 1.900 178.504 176.600 0.006 0.000 0.988 326 E CA 0.348 56.755 56.400 0.012 0.000 0.828 326 E CB -0.020 29.685 29.700 0.009 0.000 0.763 326 E HN 0.421 nan 8.360 nan 0.000 0.478 327 L N -0.648 120.578 121.223 0.005 0.000 2.529 327 L HA 0.168 4.508 4.340 0.001 0.000 0.223 327 L C 1.283 178.151 176.870 -0.004 0.000 1.113 327 L CA 0.444 55.276 54.840 -0.014 0.000 0.861 327 L CB 0.017 42.053 42.059 -0.038 0.000 1.012 327 L HN 0.170 nan 8.230 nan 0.000 0.461 328 G N 0.185 108.997 108.800 0.021 0.000 2.160 328 G HA2 -0.269 3.691 3.960 0.001 0.000 0.244 328 G HA3 -0.269 3.691 3.960 0.001 0.000 0.244 328 G C 0.815 175.751 174.900 0.061 0.000 1.022 328 G CA 0.321 45.442 45.100 0.035 0.000 0.741 328 G HN 0.277 nan 8.290 nan 0.000 0.508 329 L N -0.039 121.235 121.223 0.084 0.000 2.079 329 L HA -0.121 4.219 4.340 0.001 0.000 0.210 329 L C 2.976 179.953 176.870 0.180 0.000 1.081 329 L CA 2.326 57.253 54.840 0.146 0.000 0.752 329 L CB -0.480 41.696 42.059 0.194 0.000 0.896 329 L HN 0.649 nan 8.230 nan 0.000 0.433 330 K N 0.451 120.939 120.400 0.146 0.000 2.442 330 K HA -0.163 4.157 4.320 0.001 0.000 0.198 330 K C 1.339 178.031 176.600 0.152 0.000 1.044 330 K CA 1.306 57.681 56.287 0.147 0.000 0.948 330 K CB -0.135 32.425 32.500 0.099 0.000 0.762 330 K HN 0.391 nan 8.250 nan 0.000 0.472 331 E N 0.821 121.099 120.200 0.129 0.000 2.478 331 E HA 0.114 4.464 4.350 0.001 0.000 0.194 331 E C 0.014 176.694 176.600 0.132 0.000 1.045 331 E CA -0.221 56.245 56.400 0.111 0.000 0.868 331 E CB 0.104 29.844 29.700 0.066 0.000 0.885 331 E HN 0.323 nan 8.360 nan 0.000 0.505 332 I N 1.437 122.112 120.570 0.176 0.000 2.683 332 I HA -0.043 4.127 4.170 0.001 0.000 0.286 332 I C 0.581 176.815 176.117 0.194 0.000 1.175 332 I CA 0.711 62.093 61.300 0.138 0.000 1.429 332 I CB 0.800 38.884 38.000 0.140 0.000 1.371 332 I HN -0.072 nan 8.210 nan 0.000 0.569 333 T N 4.819 119.366 114.554 -0.011 0.000 2.812 333 T HA 0.488 4.839 4.350 0.001 0.000 0.294 333 T C -0.670 173.829 174.700 -0.335 0.000 1.159 333 T CA -0.566 61.466 62.100 -0.112 0.000 1.008 333 T CB 0.958 69.812 68.868 -0.023 0.000 1.289 333 T HN 0.362 nan 8.240 nan 0.000 0.514 334 Y N 0.000 120.092 120.300 -0.347 0.000 2.660 334 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 334 Y CA 0.000 57.917 58.100 -0.306 0.000 1.940 334 Y CB 0.000 38.277 38.460 -0.306 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758