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_H 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 0.000 174.837 174.900 -0.105 0.000 0.946 25 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 26 V N 2.211 122.048 119.914 -0.127 0.000 2.626 26 V HA -0.060 4.060 4.120 0.001 0.000 0.252 26 V C 2.741 178.732 176.094 -0.171 0.000 1.067 26 V CA 1.961 64.126 62.300 -0.226 0.000 1.081 26 V CB -0.536 31.241 31.823 -0.077 0.000 0.686 26 V HN 0.294 nan 8.190 nan 0.000 0.468 27 R N 0.580 120.989 120.500 -0.152 0.000 2.148 27 R HA -0.055 4.286 4.340 0.001 0.000 0.227 27 R C 2.217 178.470 176.300 -0.079 0.000 1.103 27 R CA 1.326 57.340 56.100 -0.142 0.000 0.983 27 R CB -0.464 29.728 30.300 -0.180 0.000 0.874 27 R HN 0.580 nan 8.270 nan 0.000 0.451 28 G N 0.414 109.167 108.800 -0.078 0.000 2.939 28 G HA2 -0.125 3.835 3.960 0.001 0.000 0.210 28 G HA3 -0.125 3.835 3.960 0.001 0.000 0.210 28 G C 1.412 176.291 174.900 -0.035 0.000 1.160 28 G CA 0.502 45.576 45.100 -0.043 0.000 0.770 28 G HN 0.347 nan 8.290 nan 0.000 0.543 29 T N -1.970 112.532 114.554 -0.087 0.000 2.821 29 T HA -0.230 4.120 4.350 0.001 0.000 0.267 29 T C 2.399 177.112 174.700 0.021 0.000 1.046 29 T CA 1.305 63.361 62.100 -0.073 0.000 1.139 29 T CB -0.877 67.809 68.868 -0.302 0.000 0.871 29 T HN 0.195 nan 8.240 nan 0.000 0.454 30 C N 1.597 120.912 119.300 0.026 0.000 2.413 30 C HA -0.075 4.386 4.460 0.001 0.000 0.276 30 C C 2.764 177.792 174.990 0.064 0.000 1.236 30 C CA 1.536 60.591 59.018 0.061 0.000 1.735 30 C CB -1.312 26.467 27.740 0.065 0.000 2.031 30 C HN 0.754 nan 8.230 nan 0.000 0.474 31 E N 0.017 120.246 120.200 0.049 0.000 2.051 31 E HA -0.261 4.089 4.350 0.001 0.000 0.192 31 E C 1.750 178.378 176.600 0.047 0.000 0.991 31 E CA 1.899 58.328 56.400 0.048 0.000 0.799 31 E CB -0.365 29.355 29.700 0.035 0.000 0.748 31 E HN 0.761 nan 8.360 nan 0.000 0.449 32 D N -0.228 120.201 120.400 0.048 0.000 2.123 32 D HA -0.154 4.487 4.640 0.001 0.000 0.196 32 D C 1.816 178.163 176.300 0.078 0.000 0.992 32 D CA 1.696 55.730 54.000 0.056 0.000 0.833 32 D CB -0.113 40.733 40.800 0.077 0.000 0.954 32 D HN 0.266 nan 8.370 nan 0.000 0.455 33 A N -0.248 122.649 122.820 0.128 0.000 1.877 33 A HA -0.153 4.167 4.320 0.001 0.000 0.216 33 A C 2.383 180.024 177.584 0.095 0.000 1.186 33 A CA 2.137 54.284 52.037 0.183 0.000 0.620 33 A CB -0.787 18.345 19.000 0.220 0.000 0.822 33 A HN 0.278 nan 8.150 nan 0.000 0.443 34 S N -0.040 115.712 115.700 0.086 0.000 2.368 34 S HA -0.094 4.376 4.470 0.001 0.000 0.225 34 S C 1.844 176.470 174.600 0.044 0.000 1.030 34 S CA 1.424 59.673 58.200 0.082 0.000 0.999 34 S CB -0.485 62.771 63.200 0.093 0.000 0.844 34 S HN 0.469 nan 8.310 nan 0.000 0.459 35 L N 0.704 121.938 121.223 0.019 0.000 2.017 35 L HA -0.167 4.173 4.340 0.001 0.000 0.208 35 L C 2.601 179.442 176.870 -0.048 0.000 1.073 35 L CA 1.027 55.864 54.840 -0.005 0.000 0.745 35 L CB -0.594 41.452 42.059 -0.022 0.000 0.894 35 L HN 0.407 nan 8.230 nan 0.000 0.432 36 C N -0.383 118.827 119.300 -0.149 0.000 2.446 36 C HA -0.135 4.325 4.460 0.001 0.000 0.277 36 C C 2.780 177.559 174.990 -0.351 0.000 1.275 36 C CA 0.629 59.440 59.018 -0.344 0.000 1.727 36 C CB -0.649 26.652 27.740 -0.730 0.000 2.010 36 C HN 0.425 nan 8.230 nan 0.000 0.486 37 K N 0.556 120.812 120.400 -0.240 0.000 2.025 37 K HA -0.152 4.168 4.320 0.001 0.000 0.207 37 K C 2.275 178.833 176.600 -0.069 0.000 1.049 37 K CA 1.237 57.534 56.287 0.016 0.000 0.933 37 K CB -0.276 32.391 32.500 0.279 0.000 0.714 37 K HN 0.411 nan 8.250 nan 0.000 0.438 38 R N 0.528 121.014 120.500 -0.023 0.000 2.091 38 R HA -0.179 4.161 4.340 0.001 0.000 0.238 38 R C 2.126 178.371 176.300 -0.092 0.000 1.136 38 R CA 1.419 57.483 56.100 -0.059 0.000 0.959 38 R CB -0.393 29.906 30.300 -0.002 0.000 0.856 38 R HN 0.129 nan 8.270 nan 0.000 0.437 39 F N 0.940 120.785 119.950 -0.175 0.000 2.102 39 F HA -0.095 4.432 4.527 0.001 0.000 0.298 39 F C 2.186 177.880 175.800 -0.175 0.000 1.105 39 F CA 1.645 59.554 58.000 -0.152 0.000 1.239 39 F CB -0.640 38.283 39.000 -0.128 0.000 0.991 39 F HN 0.159 nan 8.300 nan 0.000 0.474 40 A N -0.244 122.468 122.820 -0.181 0.000 1.908 40 A HA -0.168 4.152 4.320 0.001 0.000 0.218 40 A C 2.317 179.648 177.584 -0.422 0.000 1.181 40 A CA 2.068 53.917 52.037 -0.313 0.000 0.627 40 A CB -1.438 17.366 19.000 -0.327 0.000 0.818 40 A HN 0.274 nan 8.150 nan 0.000 0.445 41 V N 0.984 120.479 119.914 -0.698 0.000 2.392 41 V HA -0.256 3.864 4.120 0.001 0.000 0.249 41 V C 3.010 178.885 176.094 -0.366 0.000 1.059 41 V CA 2.402 64.297 62.300 -0.676 0.000 1.051 41 V CB -0.877 30.553 31.823 -0.654 0.000 0.658 41 V HN 0.851 nan 8.190 nan 0.000 0.455 42 S N -0.067 115.432 115.700 -0.335 0.000 2.402 42 S HA -0.084 4.386 4.470 0.001 0.000 0.229 42 S C 1.868 176.305 174.600 -0.272 0.000 1.021 42 S CA 1.429 59.460 58.200 -0.282 0.000 0.974 42 S CB -0.571 62.460 63.200 -0.283 0.000 0.800 42 S HN 0.575 nan 8.310 nan 0.000 0.484 43 I N 1.261 121.649 120.570 -0.302 0.000 2.761 43 I HA 0.170 4.341 4.170 0.001 0.000 0.261 43 I C 1.965 177.978 176.117 -0.175 0.000 1.198 43 I CA 0.795 61.968 61.300 -0.211 0.000 1.482 43 I CB -0.466 37.462 38.000 -0.120 0.000 1.100 43 I HN 0.617 nan 8.210 nan 0.000 0.445 44 G N -0.607 108.100 108.800 -0.154 0.000 2.159 44 G HA2 -0.260 3.700 3.960 0.001 0.000 0.170 44 G HA3 -0.260 3.700 3.960 0.001 0.000 0.170 44 G C 0.457 175.282 174.900 -0.124 0.000 1.007 44 G CA -0.325 44.686 45.100 -0.148 0.000 0.672 44 G HN 0.213 nan 8.290 nan 0.000 0.507 45 Y N -0.750 119.484 120.300 -0.109 0.000 2.165 45 Y HA 0.220 4.771 4.550 0.001 0.000 0.286 45 Y C 1.666 177.802 175.900 0.393 0.000 1.155 45 Y CA 2.341 60.487 58.100 0.077 0.000 1.164 45 Y CB -0.061 38.530 38.460 0.218 0.000 0.978 45 Y HN 0.701 nan 8.280 nan 0.000 0.513 46 W N -2.952 118.545 121.300 0.328 0.000 3.042 46 W HA 0.415 5.075 4.660 0.000 0.000 0.342 46 W C -1.117 175.538 176.519 0.228 0.000 1.240 46 W CA -1.415 56.110 57.345 0.301 0.000 1.166 46 W CB 0.181 29.857 29.460 0.360 0.000 1.469 46 W HN -0.286 nan 8.180 nan 0.000 0.579 47 H N 2.256 121.522 119.070 0.328 0.000 2.604 47 H HA 0.276 4.833 4.556 0.001 0.000 0.306 47 H C -1.333 174.136 175.328 0.236 0.000 1.075 47 H CA 0.296 56.441 56.048 0.161 0.000 1.357 47 H CB 1.216 31.061 29.762 0.139 0.000 1.426 47 H HN 0.558 nan 8.280 nan 0.000 0.470 48 D N 7.667 127.872 120.400 -0.324 0.000 2.351 48 D HA 0.114 4.754 4.640 0.001 0.000 0.235 48 D C -2.139 173.971 176.300 -0.318 0.000 1.331 48 D CA -1.482 52.408 54.000 -0.183 0.000 0.959 48 D CB 1.580 42.466 40.800 0.143 0.000 1.432 48 D HN 0.353 nan 8.370 nan 0.000 0.544 49 P HA 0.012 nan 4.420 nan 0.000 0.241 49 P C 0.648 177.615 177.300 -0.556 0.000 1.191 49 P CA 0.439 63.208 63.100 -0.552 0.000 0.771 49 P CB 0.111 31.424 31.700 -0.645 0.000 0.929 50 Y N -1.097 119.141 120.300 -0.102 0.000 2.503 50 Y HA 0.211 4.762 4.550 0.000 0.000 0.277 50 Y C 2.408 178.272 175.900 -0.061 0.000 1.102 50 Y CA -0.138 57.922 58.100 -0.068 0.000 1.261 50 Y CB -0.504 37.881 38.460 -0.124 0.000 1.096 50 Y HN -0.175 nan 8.280 nan 0.000 0.546 51 I N 1.294 121.944 120.570 0.134 0.000 2.454 51 I HA -0.329 3.841 4.170 0.001 0.000 0.254 51 I C 2.389 178.524 176.117 0.029 0.000 1.156 51 I CA 1.285 62.702 61.300 0.195 0.000 1.433 51 I CB -0.152 37.950 38.000 0.168 0.000 1.082 51 I HN 0.384 nan 8.210 nan 0.000 0.432 52 Q N -0.492 119.193 119.800 -0.191 0.000 2.234 52 Q HA -0.268 4.073 4.340 0.001 0.000 0.206 52 Q C 1.427 177.218 176.000 -0.348 0.000 0.980 52 Q CA 1.600 57.221 55.803 -0.303 0.000 0.869 52 Q CB -0.662 27.805 28.738 -0.452 0.000 0.912 52 Q HN 0.594 nan 8.270 nan 0.000 0.436 53 H N -1.344 117.569 119.070 -0.262 0.000 2.547 53 H HA 0.097 4.653 4.556 0.001 0.000 0.266 53 H C 0.508 175.547 175.328 -0.482 0.000 0.988 53 H CA 0.583 56.372 56.048 -0.433 0.000 1.147 53 H CB 0.157 29.531 29.762 -0.646 0.000 1.365 53 H HN 0.399 nan 8.280 nan 0.000 0.589 54 F N -0.638 119.334 119.950 0.037 0.000 2.752 54 F HA 0.255 4.782 4.527 0.000 0.000 0.310 54 F C 0.467 176.291 175.800 0.039 0.000 1.097 54 F CA -0.128 57.899 58.000 0.046 0.000 1.238 54 F CB 1.560 40.594 39.000 0.056 0.000 1.061 54 F HN -0.167 nan 8.300 nan 0.000 0.591 55 V N 0.932 120.949 119.914 0.172 0.000 3.077 55 V HA 0.360 4.480 4.120 0.001 0.000 0.299 55 V C -0.924 175.197 176.094 0.045 0.000 1.276 55 V CA -1.132 61.233 62.300 0.109 0.000 0.993 55 V CB 2.003 33.895 31.823 0.114 0.000 1.076 55 V HN 0.203 nan 8.190 nan 0.000 0.434 56 R N 3.848 124.369 120.500 0.034 0.000 2.707 56 R HA 0.477 4.818 4.340 0.001 0.000 0.270 56 R C -0.678 175.633 176.300 0.017 0.000 1.083 56 R CA -0.503 55.605 56.100 0.013 0.000 1.182 56 R CB 0.612 30.922 30.300 0.015 0.000 1.084 56 R HN 0.526 nan 8.270 nan 0.000 0.528 57 L N 1.650 122.881 121.223 0.013 0.000 2.283 57 L HA 0.163 4.503 4.340 0.001 0.000 0.287 57 L C -0.085 176.827 176.870 0.070 0.000 1.073 57 L CA 0.370 55.238 54.840 0.046 0.000 0.822 57 L CB 1.131 43.205 42.059 0.025 0.000 1.186 57 L HN 0.803 nan 8.230 nan 0.000 0.436 58 S N 3.819 119.573 115.700 0.090 0.000 2.560 58 S HA 0.112 4.582 4.470 0.001 0.000 0.284 58 S C 1.039 175.684 174.600 0.075 0.000 1.327 58 S CA 0.106 58.317 58.200 0.018 0.000 1.055 58 S CB 0.440 63.565 63.200 -0.126 0.000 0.868 58 S HN 0.799 nan 8.310 nan 0.000 0.506 59 K N 1.827 122.232 120.400 0.009 0.000 2.360 59 K HA 0.211 4.531 4.320 0.001 0.000 0.196 59 K C 0.302 176.901 176.600 -0.001 0.000 1.049 59 K CA 0.052 56.369 56.287 0.051 0.000 1.049 59 K CB 0.315 32.833 32.500 0.031 0.000 0.881 59 K HN 0.620 nan 8.250 nan 0.000 0.542 60 E N 1.666 121.790 120.200 -0.127 0.000 2.383 60 E HA 0.094 4.445 4.350 0.001 0.000 0.264 60 E C -0.373 176.106 176.600 -0.202 0.000 1.050 60 E CA -0.156 56.155 56.400 -0.148 0.000 0.896 60 E CB 0.779 30.383 29.700 -0.159 0.000 0.982 60 E HN 0.066 nan 8.360 nan 0.000 0.424 61 R N 2.286 122.739 120.500 -0.078 0.000 2.491 61 R HA 0.166 4.507 4.340 0.001 0.000 0.283 61 R C -0.008 176.254 176.300 -0.062 0.000 1.072 61 R CA 0.386 56.477 56.100 -0.014 0.000 1.048 61 R CB 0.569 30.885 30.300 0.028 0.000 0.983 61 R HN 0.278 nan 8.270 nan 0.000 0.450 62 K N 1.130 121.533 120.400 0.004 0.000 2.375 62 K HA 0.362 4.682 4.320 0.001 0.000 0.249 62 K C -0.820 175.836 176.600 0.094 0.000 0.942 62 K CA -0.851 55.443 56.287 0.011 0.000 0.806 62 K CB 2.413 34.907 32.500 -0.010 0.000 1.227 62 K HN 0.605 nan 8.250 nan 0.000 0.430 63 A N 2.970 125.838 122.820 0.080 0.000 2.548 63 A HA 0.143 4.464 4.320 0.001 0.000 0.247 63 A C -1.779 175.877 177.584 0.119 0.000 1.067 63 A CA -0.748 51.347 52.037 0.095 0.000 0.757 63 A CB -0.224 18.827 19.000 0.085 0.000 0.996 63 A HN 0.419 nan 8.150 nan 0.000 0.504 64 P HA -0.101 nan 4.420 nan 0.000 0.225 64 P C 0.810 178.176 177.300 0.111 0.000 1.148 64 P CA 1.121 64.312 63.100 0.152 0.000 0.779 64 P CB 0.259 32.055 31.700 0.161 0.000 0.780 65 E N -0.602 119.647 120.200 0.081 0.000 2.110 65 E HA -0.138 4.212 4.350 0.001 0.000 0.193 65 E C 1.867 178.509 176.600 0.069 0.000 0.988 65 E CA 0.945 57.377 56.400 0.053 0.000 0.804 65 E CB -0.826 28.901 29.700 0.045 0.000 0.745 65 E HN 0.280 nan 8.360 nan 0.000 0.458 66 I N 1.080 121.712 120.570 0.103 0.000 2.252 66 I HA -0.260 3.910 4.170 0.001 0.000 0.245 66 I C 1.712 177.944 176.117 0.192 0.000 1.102 66 I CA 0.809 62.203 61.300 0.157 0.000 1.385 66 I CB -0.277 37.828 38.000 0.176 0.000 1.064 66 I HN 0.127 nan 8.210 nan 0.000 0.414 67 N N 1.014 119.751 118.700 0.062 0.000 2.188 67 N HA -0.131 4.610 4.740 0.001 0.000 0.184 67 N C 1.909 177.274 175.510 -0.243 0.000 1.018 67 N CA 1.170 54.106 53.050 -0.191 0.000 0.858 67 N CB -0.323 37.845 38.487 -0.533 0.000 0.989 67 N HN 0.379 nan 8.380 nan 0.000 0.426 68 R N 0.250 120.723 120.500 -0.045 0.000 2.092 68 R HA -0.009 4.331 4.340 0.001 0.000 0.231 68 R C 2.343 178.772 176.300 0.214 0.000 1.119 68 R CA 1.172 57.387 56.100 0.192 0.000 0.970 68 R CB -0.579 29.820 30.300 0.164 0.000 0.864 68 R HN 0.231 nan 8.270 nan 0.000 0.440 69 G N 0.207 109.060 108.800 0.087 0.000 2.446 69 G HA2 -0.285 3.675 3.960 0.001 0.000 0.217 69 G HA3 -0.285 3.675 3.960 0.001 0.000 0.217 69 G C 1.087 175.950 174.900 -0.061 0.000 1.168 69 G CA 0.697 45.791 45.100 -0.011 0.000 0.771 69 G HN 0.285 nan 8.290 nan 0.000 0.551 70 Y N -0.551 119.755 120.300 0.010 0.000 2.224 70 Y HA -0.017 4.534 4.550 0.000 0.000 0.289 70 Y C 2.369 178.268 175.900 -0.003 0.000 1.146 70 Y CA 1.256 59.366 58.100 0.017 0.000 1.182 70 Y CB -0.340 38.226 38.460 0.176 0.000 0.983 70 Y HN 0.240 nan 8.280 nan 0.000 0.524 71 F N 0.290 120.375 119.950 0.225 0.000 2.102 71 F HA -0.239 4.288 4.527 0.001 0.000 0.298 71 F C 2.282 178.101 175.800 0.031 0.000 1.105 71 F CA 1.452 59.567 58.000 0.191 0.000 1.239 71 F CB -0.716 38.549 39.000 0.441 0.000 0.991 71 F HN -0.041 nan 8.300 nan 0.000 0.474 72 A N 0.930 123.745 122.820 -0.009 0.000 1.902 72 A HA -0.193 4.127 4.320 0.001 0.000 0.217 72 A C 2.412 179.847 177.584 -0.248 0.000 1.181 72 A CA 1.688 53.664 52.037 -0.101 0.000 0.623 72 A CB -0.970 18.141 19.000 0.185 0.000 0.818 72 A HN 0.524 nan 8.150 nan 0.000 0.443 73 R N -0.285 120.029 120.500 -0.311 0.000 2.097 73 R HA -0.150 4.191 4.340 0.001 0.000 0.236 73 R C 1.905 177.860 176.300 -0.575 0.000 1.135 73 R CA 2.322 58.063 56.100 -0.597 0.000 0.934 73 R CB -0.665 29.074 30.300 -0.934 0.000 0.846 73 R HN 0.253 nan 8.270 nan 0.000 0.431 74 V N 1.030 120.583 119.914 -0.603 0.000 2.407 74 V HA -0.244 3.876 4.120 0.001 0.000 0.248 74 V C 2.533 178.292 176.094 -0.559 0.000 1.055 74 V CA 2.104 64.015 62.300 -0.647 0.000 1.049 74 V CB -0.855 30.324 31.823 -1.075 0.000 0.662 74 V HN 0.525 nan 8.190 nan 0.000 0.455 75 H N 0.475 119.119 119.070 -0.709 0.000 2.326 75 H HA -0.121 4.435 4.556 0.001 0.000 0.301 75 H C 2.284 177.397 175.328 -0.358 0.000 1.081 75 H CA 1.890 57.590 56.048 -0.580 0.000 1.334 75 H CB -0.227 29.038 29.762 -0.828 0.000 1.385 75 H HN 0.430 nan 8.280 nan 0.000 0.504 76 G N 0.499 109.112 108.800 -0.312 0.000 2.433 76 G HA2 -0.214 3.746 3.960 0.001 0.000 0.216 76 G HA3 -0.214 3.746 3.960 0.001 0.000 0.216 76 G C 1.949 176.677 174.900 -0.287 0.000 1.186 76 G CA 1.217 46.161 45.100 -0.260 0.000 0.779 76 G HN 0.350 nan 8.290 nan 0.000 0.543 77 V N 0.867 120.612 119.914 -0.282 0.000 2.332 77 V HA -0.206 3.914 4.120 0.001 0.000 0.248 77 V C 3.047 178.996 176.094 -0.242 0.000 1.055 77 V CA 2.312 64.468 62.300 -0.241 0.000 1.038 77 V CB -0.578 31.106 31.823 -0.231 0.000 0.651 77 V HN 0.499 nan 8.190 nan 0.000 0.450 78 S N -1.097 114.433 115.700 -0.283 0.000 2.368 78 S HA -0.257 4.213 4.470 0.001 0.000 0.225 78 S C 2.075 176.528 174.600 -0.245 0.000 1.030 78 S CA 1.588 59.642 58.200 -0.243 0.000 0.999 78 S CB -0.247 62.792 63.200 -0.268 0.000 0.844 78 S HN 0.603 nan 8.310 nan 0.000 0.459 79 Q N 0.597 120.191 119.800 -0.344 0.000 2.084 79 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 79 Q C 2.349 178.219 176.000 -0.217 0.000 0.978 79 Q CA 1.285 56.913 55.803 -0.291 0.000 0.844 79 Q CB -0.548 27.991 28.738 -0.332 0.000 0.898 79 Q HN 0.566 nan 8.270 nan 0.000 0.426 80 L N 0.002 121.072 121.223 -0.255 0.000 2.056 80 L HA -0.153 4.188 4.340 0.001 0.000 0.207 80 L C 2.424 179.213 176.870 -0.136 0.000 1.078 80 L CA 0.703 55.383 54.840 -0.267 0.000 0.749 80 L CB -0.449 41.376 42.059 -0.389 0.000 0.901 80 L HN 0.169 nan 8.230 nan 0.000 0.433 81 I N 0.057 120.554 120.570 -0.121 0.000 2.127 81 I HA -0.332 3.838 4.170 0.001 0.000 0.241 81 I C 2.541 178.678 176.117 0.034 0.000 1.075 81 I CA 1.582 62.860 61.300 -0.037 0.000 1.334 81 I CB -0.351 37.625 38.000 -0.040 0.000 1.040 81 I HN 0.214 nan 8.210 nan 0.000 0.405 82 K N 0.892 121.277 120.400 -0.025 0.000 2.097 82 K HA -0.147 4.173 4.320 0.001 0.000 0.206 82 K C 2.246 178.840 176.600 -0.011 0.000 1.049 82 K CA 1.470 57.746 56.287 -0.018 0.000 0.933 82 K CB -0.291 32.178 32.500 -0.051 0.000 0.717 82 K HN 0.342 nan 8.250 nan 0.000 0.442 83 A N 1.155 123.960 122.820 -0.024 0.000 1.902 83 A HA -0.174 4.147 4.320 0.001 0.000 0.217 83 A C 1.998 179.600 177.584 0.030 0.000 1.181 83 A CA 1.137 53.163 52.037 -0.019 0.000 0.623 83 A CB -0.667 18.300 19.000 -0.055 0.000 0.818 83 A HN 0.353 nan 8.150 nan 0.000 0.443 84 F N 0.581 120.490 119.950 -0.069 0.000 2.102 84 F HA -0.139 4.389 4.527 0.000 0.000 0.298 84 F C 1.904 177.684 175.800 -0.032 0.000 1.105 84 F CA 1.742 59.718 58.000 -0.041 0.000 1.239 84 F CB -0.246 38.724 39.000 -0.049 0.000 0.991 84 F HN 0.140 nan 8.300 nan 0.000 0.474 85 L N -0.169 121.084 121.223 0.050 0.000 2.046 85 L HA -0.208 4.132 4.340 0.001 0.000 0.208 85 L C 2.700 179.498 176.870 -0.119 0.000 1.077 85 L CA 1.393 56.205 54.840 -0.046 0.000 0.747 85 L CB -0.639 41.436 42.059 0.028 0.000 0.896 85 L HN 0.052 nan 8.230 nan 0.000 0.432 86 R N -0.178 120.271 120.500 -0.085 0.000 2.073 86 R HA -0.124 4.216 4.340 0.001 0.000 0.234 86 R C 2.377 178.615 176.300 -0.103 0.000 1.134 86 R CA 1.025 57.076 56.100 -0.081 0.000 0.952 86 R CB -0.107 30.161 30.300 -0.053 0.000 0.850 86 R HN 0.213 nan 8.270 nan 0.000 0.433 87 K N -0.076 120.245 120.400 -0.131 0.000 2.097 87 K HA -0.094 4.226 4.320 0.001 0.000 0.206 87 K C 1.978 178.470 176.600 -0.180 0.000 1.049 87 K CA 1.889 58.093 56.287 -0.138 0.000 0.933 87 K CB -0.323 32.095 32.500 -0.136 0.000 0.717 87 K HN 0.361 nan 8.250 nan 0.000 0.442 88 T N -1.792 112.585 114.554 -0.295 0.000 3.107 88 T HA 0.082 4.433 4.350 0.001 0.000 0.249 88 T C 0.213 174.838 174.700 -0.124 0.000 1.096 88 T CA -0.069 61.875 62.100 -0.259 0.000 1.012 88 T CB -0.122 68.466 68.868 -0.467 0.000 0.977 88 T HN 0.261 nan 8.240 nan 0.000 0.527 89 E N -0.573 119.548 120.200 -0.133 0.000 2.440 89 E HA -0.246 4.104 4.350 0.001 0.000 0.246 89 E C 0.358 176.747 176.600 -0.352 0.000 1.165 89 E CA 0.138 56.452 56.400 -0.145 0.000 0.726 89 E CB -2.555 27.136 29.700 -0.015 0.000 1.271 89 E HN 0.722 nan 8.360 nan 0.000 0.397 90 C N -1.611 117.528 119.300 -0.268 0.000 4.473 90 C HA -0.205 4.256 4.460 0.001 0.000 0.272 90 C C 0.554 175.375 174.990 -0.282 0.000 1.434 90 C CA 1.206 60.075 59.018 -0.249 0.000 1.761 90 C CB -2.496 25.104 27.740 -0.233 0.000 1.564 90 C HN 0.606 nan 8.230 nan 0.000 0.725 91 H N 0.347 119.405 119.070 -0.020 0.000 2.882 91 H HA 0.479 5.035 4.556 0.001 0.000 0.258 91 H C 0.483 175.818 175.328 0.012 0.000 1.579 91 H CA 0.483 56.534 56.048 0.004 0.000 1.340 91 H CB 0.014 29.773 29.762 -0.005 0.000 1.645 91 H HN 0.776 nan 8.280 nan 0.000 0.541 92 C N 0.446 119.830 119.300 0.139 0.000 3.216 92 C HA 0.466 4.927 4.460 0.001 0.000 0.346 92 C C -1.481 173.634 174.990 0.208 0.000 1.384 92 C CA -1.168 57.955 59.018 0.174 0.000 1.208 92 C CB 1.417 29.267 27.740 0.184 0.000 1.483 92 C HN 0.596 nan 8.230 nan 0.000 0.453 93 Q N 0.315 120.246 119.800 0.219 0.000 2.348 93 Q HA 0.819 5.159 4.340 0.001 0.000 0.271 93 Q C -1.231 174.818 176.000 0.082 0.000 1.067 93 Q CA -0.520 55.400 55.803 0.195 0.000 0.839 93 Q CB 2.559 31.437 28.738 0.234 0.000 1.354 93 Q HN 0.673 nan 8.270 nan 0.000 0.447 94 I N 1.371 121.945 120.570 0.007 0.000 2.433 94 I HA 0.412 4.583 4.170 0.001 0.000 0.292 94 I C -0.945 175.004 176.117 -0.280 0.000 1.001 94 I CA -1.016 60.136 61.300 -0.248 0.000 1.119 94 I CB 1.976 39.745 38.000 -0.386 0.000 1.289 94 I HN 0.244 nan 8.210 nan 0.000 0.438 95 V N 4.974 124.723 119.914 -0.275 0.000 2.349 95 V HA 0.316 4.436 4.120 0.001 0.000 0.284 95 V C -0.304 175.655 176.094 -0.224 0.000 1.014 95 V CA -0.691 61.508 62.300 -0.168 0.000 0.826 95 V CB 1.468 33.238 31.823 -0.088 0.000 1.009 95 V HN 0.635 nan 8.190 nan 0.000 0.431 96 N N 5.252 123.830 118.700 -0.204 0.000 2.462 96 N HA 0.406 5.146 4.740 0.001 0.000 0.242 96 N C -0.750 174.725 175.510 -0.059 0.000 1.010 96 N CA -0.233 52.739 53.050 -0.131 0.000 0.939 96 N CB 0.782 39.246 38.487 -0.039 0.000 1.127 96 N HN 0.626 nan 8.380 nan 0.000 0.509 97 L N 2.187 123.368 121.223 -0.071 0.000 2.290 97 L HA 0.402 4.742 4.340 0.001 0.000 0.284 97 L C 1.350 178.212 176.870 -0.013 0.000 1.078 97 L CA -0.684 54.138 54.840 -0.031 0.000 0.815 97 L CB 1.057 43.120 42.059 0.006 0.000 1.162 97 L HN 0.715 nan 8.230 nan 0.000 0.435 98 G N 2.525 111.306 108.800 -0.031 0.000 2.298 98 G HA2 -0.263 3.697 3.960 0.001 0.000 0.287 98 G HA3 -0.263 3.697 3.960 0.001 0.000 0.287 98 G C 0.882 175.801 174.900 0.033 0.000 1.075 98 G CA 0.274 45.368 45.100 -0.009 0.000 0.960 98 G HN 0.915 nan 8.290 nan 0.000 0.502 99 A N -0.478 122.359 122.820 0.028 0.000 2.067 99 A HA 0.457 4.777 4.320 0.001 0.000 0.219 99 A C 2.937 180.556 177.584 0.059 0.000 1.158 99 A CA 2.007 54.079 52.037 0.058 0.000 0.661 99 A CB -0.581 18.470 19.000 0.086 0.000 0.801 99 A HN 2.688 nan 8.150 nan 0.000 0.452 100 G N -0.508 108.320 108.800 0.046 0.000 2.634 100 G HA2 -0.326 3.634 3.960 0.001 0.000 0.309 100 G HA3 -0.326 3.634 3.960 0.001 0.000 0.309 100 G C 0.522 175.404 174.900 -0.030 0.000 1.265 100 G CA 0.668 45.788 45.100 0.034 0.000 0.998 100 G HN 0.381 nan 8.290 nan 0.000 0.551 101 M N 1.683 121.238 119.600 -0.075 0.000 2.719 101 M HA 0.250 4.730 4.480 0.001 0.000 0.247 101 M C 0.514 176.679 176.300 -0.226 0.000 1.287 101 M CA -0.466 54.651 55.300 -0.305 0.000 1.004 101 M CB -1.211 31.255 32.600 -0.224 0.000 1.514 101 M HN 0.527 nan 8.290 nan 0.000 0.462 102 D N 1.121 121.505 120.400 -0.026 0.000 2.443 102 D HA 0.014 4.654 4.640 0.001 0.000 0.239 102 D C 1.069 177.497 176.300 0.212 0.000 1.136 102 D CA 0.704 54.769 54.000 0.108 0.000 0.879 102 D CB 1.101 41.989 40.800 0.147 0.000 1.195 102 D HN 0.361 nan 8.370 nan 0.000 0.443 103 T N -1.048 113.683 114.554 0.294 0.000 3.129 103 T HA 0.080 4.430 4.350 0.001 0.000 0.267 103 T C 1.525 176.444 174.700 0.366 0.000 1.018 103 T CA -0.312 62.082 62.100 0.490 0.000 0.903 103 T CB 0.146 69.278 68.868 0.439 0.000 1.067 103 T HN 0.290 nan 8.240 nan 0.000 0.549 104 T N 1.848 116.514 114.554 0.188 0.000 2.759 104 T HA -0.062 4.288 4.350 0.001 0.000 0.269 104 T C 1.175 175.762 174.700 -0.188 0.000 1.042 104 T CA 1.447 63.577 62.100 0.050 0.000 1.140 104 T CB -0.569 68.370 68.868 0.119 0.000 0.864 104 T HN 0.492 nan 8.240 nan 0.000 0.455 105 F N 0.868 120.401 119.950 -0.695 0.000 2.065 105 F HA -0.158 4.369 4.527 0.001 0.000 0.298 105 F C 2.074 177.398 175.800 -0.793 0.000 1.112 105 F CA 1.350 58.654 58.000 -1.159 0.000 1.212 105 F CB -0.432 37.462 39.000 -1.843 0.000 0.975 105 F HN 0.246 nan 8.300 nan 0.000 0.476 106 W N 0.610 121.523 121.300 -0.645 0.000 2.388 106 W HA -0.079 4.581 4.660 0.000 0.000 0.294 106 W C 2.581 178.766 176.519 -0.558 0.000 1.212 106 W CA 1.123 57.966 57.345 -0.838 0.000 1.271 106 W CB -1.010 27.664 29.460 -1.310 0.000 1.126 106 W HN 0.070 nan 8.180 nan 0.000 0.535 107 R N 0.249 120.706 120.500 -0.072 0.000 2.092 107 R HA -0.109 4.232 4.340 0.001 0.000 0.231 107 R C 2.285 178.574 176.300 -0.019 0.000 1.119 107 R CA 1.096 57.241 56.100 0.076 0.000 0.970 107 R CB -0.755 29.637 30.300 0.154 0.000 0.864 107 R HN 0.227 nan 8.270 nan 0.000 0.440 108 L N 0.659 121.799 121.223 -0.138 0.000 2.056 108 L HA -0.156 4.185 4.340 0.001 0.000 0.207 108 L C 2.636 179.390 176.870 -0.194 0.000 1.078 108 L CA 1.237 55.992 54.840 -0.143 0.000 0.749 108 L CB -0.387 41.582 42.059 -0.150 0.000 0.901 108 L HN 0.161 nan 8.230 nan 0.000 0.433 109 K N 0.248 120.434 120.400 -0.358 0.000 2.063 109 K HA -0.227 4.093 4.320 0.001 0.000 0.208 109 K C 1.570 178.077 176.600 -0.154 0.000 1.048 109 K CA 1.855 57.932 56.287 -0.350 0.000 0.928 109 K CB -0.006 32.134 32.500 -0.600 0.000 0.713 109 K HN 0.219 nan 8.250 nan 0.000 0.442 110 D N 0.828 121.187 120.400 -0.067 0.000 2.263 110 D HA -0.117 4.523 4.640 0.001 0.000 0.208 110 D C 0.665 176.980 176.300 0.025 0.000 0.971 110 D CA 1.084 55.106 54.000 0.037 0.000 0.867 110 D CB 0.079 40.972 40.800 0.156 0.000 0.929 110 D HN 0.403 nan 8.370 nan 0.000 0.492 111 E N 0.400 120.600 120.200 -0.001 0.000 2.419 111 E HA 0.010 4.360 4.350 0.001 0.000 0.190 111 E C -0.417 176.168 176.600 -0.026 0.000 1.040 111 E CA -0.155 56.245 56.400 0.000 0.000 0.900 111 E CB 0.373 30.079 29.700 0.010 0.000 1.054 111 E HN 0.026 nan 8.360 nan 0.000 0.462 112 D N 0.612 120.985 120.400 -0.045 0.000 2.811 112 D HA -0.206 4.434 4.640 0.001 0.000 0.231 112 D C -0.751 175.510 176.300 -0.064 0.000 1.157 112 D CA 0.965 54.932 54.000 -0.054 0.000 0.716 112 D CB -0.994 39.786 40.800 -0.034 0.000 1.077 112 D HN 0.309 nan 8.370 nan 0.000 0.428 113 L N 0.564 121.739 121.223 -0.081 0.000 2.298 113 L HA 0.474 4.815 4.340 0.001 0.000 0.284 113 L C -0.349 176.458 176.870 -0.104 0.000 1.013 113 L CA -0.712 54.083 54.840 -0.076 0.000 0.824 113 L CB 1.547 43.575 42.059 -0.052 0.000 1.221 113 L HN -0.134 nan 8.230 nan 0.000 0.418 114 L N 3.458 124.632 121.223 -0.081 0.000 2.491 114 L HA 0.384 4.724 4.340 0.001 0.000 0.267 114 L C 0.265 177.133 176.870 -0.002 0.000 0.971 114 L CA -0.148 54.650 54.840 -0.069 0.000 0.857 114 L CB 1.991 43.998 42.059 -0.087 0.000 1.226 114 L HN 0.640 nan 8.230 nan 0.000 0.408 115 S N 1.833 117.581 115.700 0.079 0.000 2.596 115 S HA 0.234 4.704 4.470 0.001 0.000 0.260 115 S C 1.242 175.907 174.600 0.109 0.000 1.336 115 S CA 0.158 58.424 58.200 0.110 0.000 0.993 115 S CB 0.788 64.108 63.200 0.199 0.000 0.923 115 S HN 0.587 nan 8.310 nan 0.000 0.567 116 S N 0.870 116.639 115.700 0.115 0.000 2.359 116 S HA -0.020 4.450 4.470 0.001 0.000 0.224 116 S C 0.718 175.385 174.600 0.113 0.000 1.035 116 S CA 1.427 59.702 58.200 0.125 0.000 1.018 116 S CB -0.447 62.847 63.200 0.156 0.000 0.876 116 S HN 0.803 nan 8.310 nan 0.000 0.448 117 K N -0.758 119.712 120.400 0.117 0.000 2.543 117 K HA 0.369 4.689 4.320 0.001 0.000 0.255 117 K C -2.187 174.401 176.600 -0.020 0.000 0.934 117 K CA -0.603 55.674 56.287 -0.015 0.000 0.810 117 K CB 1.452 33.865 32.500 -0.145 0.000 1.315 117 K HN 0.118 nan 8.250 nan 0.000 0.433 118 Y N 3.944 124.107 120.300 -0.229 0.000 2.328 118 Y HA 0.495 5.046 4.550 0.000 0.000 0.337 118 Y C -1.530 174.156 175.900 -0.356 0.000 0.966 118 Y CA -0.573 57.468 58.100 -0.098 0.000 1.136 118 Y CB 0.751 39.280 38.460 0.116 0.000 1.170 118 Y HN 0.442 nan 8.280 nan 0.000 0.470 119 F N 3.768 123.616 119.950 -0.170 0.000 2.469 119 F HA 0.487 5.014 4.527 0.000 0.000 0.332 119 F C -0.270 175.437 175.800 -0.155 0.000 1.103 119 F CA -0.772 57.142 58.000 -0.144 0.000 0.979 119 F CB 1.711 40.647 39.000 -0.106 0.000 1.137 119 F HN 0.393 nan 8.300 nan 0.000 0.463 120 E N 1.751 121.985 120.200 0.056 0.000 2.238 120 E HA 0.700 5.050 4.350 0.001 0.000 0.267 120 E C -1.484 175.128 176.600 0.020 0.000 0.887 120 E CA -0.953 55.477 56.400 0.049 0.000 0.769 120 E CB 3.055 32.806 29.700 0.084 0.000 1.187 120 E HN 0.276 nan 8.360 nan 0.000 0.416 121 V N 2.278 122.194 119.914 0.003 0.000 2.656 121 V HA 0.507 4.627 4.120 0.001 0.000 0.307 121 V C -0.401 175.658 176.094 -0.058 0.000 1.051 121 V CA -0.674 61.606 62.300 -0.033 0.000 0.893 121 V CB 2.003 33.792 31.823 -0.057 0.000 0.999 121 V HN 0.721 nan 8.190 nan 0.000 0.426 122 D N 1.102 121.456 120.400 -0.077 0.000 2.692 122 D HA 0.386 5.027 4.640 0.001 0.000 0.303 122 D C -0.921 175.306 176.300 -0.121 0.000 1.278 122 D CA -0.554 53.379 54.000 -0.112 0.000 0.852 122 D CB 1.986 42.783 40.800 -0.005 0.000 1.375 122 D HN 0.258 nan 8.370 nan 0.000 0.453 123 F N 0.993 120.927 119.950 -0.027 0.000 2.629 123 F HA 0.040 4.567 4.527 0.001 0.000 0.369 123 F C -1.016 174.741 175.800 -0.072 0.000 1.125 123 F CA -0.706 57.261 58.000 -0.055 0.000 1.330 123 F CB 0.243 39.214 39.000 -0.049 0.000 1.071 123 F HN 0.280 nan 8.300 nan 0.000 0.595 124 P HA -0.298 nan 4.420 nan 0.000 0.216 124 P C 1.876 179.187 177.300 0.019 0.000 1.154 124 P CA 1.735 64.749 63.100 -0.143 0.000 0.865 124 P CB -0.052 31.291 31.700 -0.595 0.000 0.789 125 M N -1.382 118.243 119.600 0.042 0.000 2.117 125 M HA -0.156 4.325 4.480 0.001 0.000 0.262 125 M C 1.589 177.948 176.300 0.098 0.000 1.065 125 M CA 1.982 57.321 55.300 0.065 0.000 1.114 125 M CB -0.382 32.222 32.600 0.006 0.000 1.361 125 M HN -0.199 nan 8.290 nan 0.000 0.408 126 I N -0.206 120.437 120.570 0.122 0.000 2.202 126 I HA -0.197 3.974 4.170 0.001 0.000 0.242 126 I C 2.461 178.649 176.117 0.118 0.000 1.091 126 I CA 1.043 62.415 61.300 0.119 0.000 1.368 126 I CB -1.596 36.486 38.000 0.137 0.000 1.058 126 I HN 0.189 nan 8.210 nan 0.000 0.410 127 V N 1.046 121.031 119.914 0.118 0.000 2.332 127 V HA -0.291 3.829 4.120 0.001 0.000 0.248 127 V C 2.618 178.806 176.094 0.156 0.000 1.055 127 V CA 2.349 64.721 62.300 0.121 0.000 1.038 127 V CB -1.120 30.767 31.823 0.106 0.000 0.651 127 V HN 0.444 nan 8.190 nan 0.000 0.450 128 T N -0.351 114.310 114.554 0.177 0.000 2.720 128 T HA -0.230 4.120 4.350 0.001 0.000 0.268 128 T C 2.044 176.846 174.700 0.170 0.000 1.037 128 T CA 1.723 63.925 62.100 0.169 0.000 1.144 128 T CB -0.252 68.714 68.868 0.164 0.000 0.864 128 T HN 0.463 nan 8.240 nan 0.000 0.444 129 R N 0.783 121.381 120.500 0.163 0.000 2.073 129 R HA -0.041 4.300 4.340 0.001 0.000 0.234 129 R C 2.594 179.055 176.300 0.268 0.000 1.134 129 R CA 1.416 57.637 56.100 0.202 0.000 0.952 129 R CB -0.214 30.184 30.300 0.163 0.000 0.850 129 R HN 0.308 nan 8.270 nan 0.000 0.433 130 K N 0.986 121.526 120.400 0.233 0.000 2.057 130 K HA -0.094 4.226 4.320 0.001 0.000 0.207 130 K C 2.026 178.835 176.600 0.349 0.000 1.049 130 K CA 1.145 57.609 56.287 0.294 0.000 0.931 130 K CB -0.008 32.584 32.500 0.155 0.000 0.714 130 K HN 0.111 nan 8.250 nan 0.000 0.440 131 L N -0.225 121.153 121.223 0.257 0.000 2.141 131 L HA -0.167 4.173 4.340 0.001 0.000 0.209 131 L C 2.488 179.497 176.870 0.231 0.000 1.094 131 L CA 1.184 56.159 54.840 0.225 0.000 0.763 131 L CB -0.654 41.502 42.059 0.161 0.000 0.908 131 L HN 0.366 nan 8.230 nan 0.000 0.437 132 H N 0.162 119.312 119.070 0.134 0.000 2.326 132 H HA -0.107 4.450 4.556 0.001 0.000 0.301 132 H C 2.452 177.834 175.328 0.090 0.000 1.081 132 H CA 1.745 57.852 56.048 0.098 0.000 1.334 132 H CB 0.070 29.885 29.762 0.088 0.000 1.385 132 H HN 0.076 nan 8.280 nan 0.000 0.504 133 S N -0.099 115.644 115.700 0.073 0.000 2.359 133 S HA -0.144 4.326 4.470 0.001 0.000 0.224 133 S C 2.359 176.896 174.600 -0.104 0.000 1.035 133 S CA 1.476 59.642 58.200 -0.057 0.000 1.018 133 S CB -0.321 62.908 63.200 0.049 0.000 0.876 133 S HN 0.390 nan 8.310 nan 0.000 0.448 134 I N 1.249 121.860 120.570 0.070 0.000 2.163 134 I HA -0.238 3.933 4.170 0.001 0.000 0.243 134 I C 2.539 178.667 176.117 0.018 0.000 1.085 134 I CA 1.322 62.670 61.300 0.080 0.000 1.347 134 I CB -0.283 37.880 38.000 0.271 0.000 1.044 134 I HN 0.220 nan 8.210 nan 0.000 0.408 135 K N 0.246 120.664 120.400 0.030 0.000 2.103 135 K HA -0.190 4.130 4.320 0.001 0.000 0.207 135 K C 2.136 178.705 176.600 -0.052 0.000 1.048 135 K CA 1.689 57.984 56.287 0.013 0.000 0.930 135 K CB -0.083 32.448 32.500 0.053 0.000 0.716 135 K HN 0.404 nan 8.250 nan 0.000 0.444 136 C N 0.960 120.179 119.300 -0.135 0.000 2.485 136 C HA 0.133 4.594 4.460 0.001 0.000 0.277 136 C C 0.255 175.156 174.990 -0.148 0.000 1.376 136 C CA -0.140 58.783 59.018 -0.158 0.000 1.759 136 C CB -0.237 27.348 27.740 -0.259 0.000 1.970 136 C HN 0.193 nan 8.230 nan 0.000 0.509 137 K N 1.100 121.387 120.400 -0.188 0.000 2.389 137 K HA 0.244 4.564 4.320 0.001 0.000 0.261 137 K C -2.199 174.264 176.600 -0.229 0.000 1.014 137 K CA -1.658 54.470 56.287 -0.265 0.000 0.920 137 K CB 1.236 33.453 32.500 -0.473 0.000 1.149 137 K HN -0.058 nan 8.250 nan 0.000 0.444 138 P HA -0.113 nan 4.420 nan 0.000 0.217 138 P C -1.499 175.742 177.300 -0.099 0.000 1.148 138 P CA 1.037 64.081 63.100 -0.092 0.000 0.828 138 P CB -0.391 31.272 31.700 -0.061 0.000 0.783 139 P HA -0.090 nan 4.420 nan 0.000 0.222 139 P C 1.278 178.516 177.300 -0.103 0.000 1.147 139 P CA 1.139 64.155 63.100 -0.140 0.000 0.790 139 P CB -0.339 31.197 31.700 -0.274 0.000 0.780 140 L N -1.170 119.908 121.223 -0.241 0.000 2.200 140 L HA -0.022 4.319 4.340 0.001 0.000 0.200 140 L C 2.473 179.487 176.870 0.240 0.000 1.072 140 L CA 1.568 56.291 54.840 -0.196 0.000 0.787 140 L CB -0.963 40.854 42.059 -0.403 0.000 0.957 140 L HN 0.025 nan 8.230 nan 0.000 0.459 141 S N -1.481 114.293 115.700 0.123 0.000 2.414 141 S HA -0.071 4.399 4.470 0.001 0.000 0.227 141 S C 2.042 176.736 174.600 0.157 0.000 1.022 141 S CA 0.925 59.225 58.200 0.168 0.000 0.958 141 S CB -0.144 63.113 63.200 0.095 0.000 0.797 141 S HN 0.226 nan 8.310 nan 0.000 0.493 142 S N 3.490 119.262 115.700 0.120 0.000 2.368 142 S HA 0.044 4.515 4.470 0.001 0.000 0.225 142 S C -0.709 173.972 174.600 0.135 0.000 1.030 142 S CA 1.412 59.676 58.200 0.107 0.000 0.999 142 S CB -1.372 61.871 63.200 0.072 0.000 0.844 142 S HN 0.480 nan 8.310 nan 0.000 0.459 143 P HA -0.012 nan 4.420 nan 0.000 0.217 143 P C 1.179 178.578 177.300 0.165 0.000 1.150 143 P CA 0.893 64.090 63.100 0.163 0.000 0.832 143 P CB -0.123 31.712 31.700 0.224 0.000 0.787 144 I N -1.620 119.081 120.570 0.218 0.000 2.202 144 I HA -0.206 3.964 4.170 0.001 0.000 0.242 144 I C 2.312 178.515 176.117 0.144 0.000 1.091 144 I CA 1.253 62.651 61.300 0.163 0.000 1.368 144 I CB -0.707 37.366 38.000 0.122 0.000 1.058 144 I HN -0.121 nan 8.210 nan 0.000 0.410 145 L N 0.509 121.819 121.223 0.146 0.000 2.083 145 L HA -0.219 4.121 4.340 0.001 0.000 0.209 145 L C 2.524 179.478 176.870 0.140 0.000 1.083 145 L CA 1.435 56.368 54.840 0.156 0.000 0.752 145 L CB -0.454 41.681 42.059 0.127 0.000 0.899 145 L HN 0.244 nan 8.230 nan 0.000 0.433 146 E N -0.205 120.062 120.200 0.111 0.000 2.147 146 E HA -0.255 4.096 4.350 0.001 0.000 0.199 146 E C 1.973 178.625 176.600 0.087 0.000 1.005 146 E CA 1.272 57.722 56.400 0.084 0.000 0.810 146 E CB -0.080 29.660 29.700 0.067 0.000 0.736 146 E HN 0.518 nan 8.360 nan 0.000 0.460 147 L N -0.755 120.538 121.223 0.116 0.000 2.616 147 L HA 0.126 4.466 4.340 0.001 0.000 0.229 147 L C 1.258 178.224 176.870 0.161 0.000 1.110 147 L CA -0.200 54.709 54.840 0.116 0.000 0.884 147 L CB 0.028 42.159 42.059 0.120 0.000 1.115 147 L HN 0.156 nan 8.230 nan 0.000 0.481 148 H N 0.254 119.354 119.070 0.050 0.000 2.551 148 H HA 0.072 4.628 4.556 0.001 0.000 0.358 148 H C 0.677 176.026 175.328 0.034 0.000 1.151 148 H CA 0.052 56.125 56.048 0.040 0.000 1.374 148 H CB 1.542 31.329 29.762 0.042 0.000 1.473 148 H HN 0.054 nan 8.280 nan 0.000 0.574 149 S N 2.788 118.299 115.700 -0.315 0.000 2.634 149 S HA 0.135 4.606 4.470 0.001 0.000 0.221 149 S C -0.031 174.338 174.600 -0.385 0.000 0.952 149 S CA -0.378 57.664 58.200 -0.263 0.000 0.930 149 S CB 0.237 63.358 63.200 -0.132 0.000 0.780 149 S HN 0.539 nan 8.310 nan 0.000 0.498 150 E N 0.971 120.766 120.200 -0.675 0.000 2.369 150 E HA 0.303 4.654 4.350 0.001 0.000 0.270 150 E C -0.990 175.538 176.600 -0.119 0.000 0.909 150 E CA -0.586 55.606 56.400 -0.348 0.000 0.775 150 E CB 1.333 30.847 29.700 -0.309 0.000 1.270 150 E HN 0.009 nan 8.360 nan 0.000 0.445 151 D N 0.499 120.884 120.400 -0.025 0.000 2.328 151 D HA 0.094 4.734 4.640 0.001 0.000 0.226 151 D C -0.452 175.891 176.300 0.071 0.000 1.066 151 D CA 0.576 54.594 54.000 0.030 0.000 0.861 151 D CB 0.390 41.201 40.800 0.017 0.000 0.912 151 D HN 0.162 nan 8.370 nan 0.000 0.521 152 T N 0.005 114.622 114.554 0.105 0.000 2.993 152 T HA 0.404 4.755 4.350 0.001 0.000 0.312 152 T C -0.143 174.670 174.700 0.188 0.000 1.115 152 T CA -0.687 61.484 62.100 0.119 0.000 1.027 152 T CB 2.033 70.947 68.868 0.077 0.000 1.116 152 T HN -0.142 nan 8.240 nan 0.000 0.464 153 L N 2.662 123.967 121.223 0.135 0.000 2.290 153 L HA 0.389 4.730 4.340 0.001 0.000 0.284 153 L C 0.636 177.543 176.870 0.062 0.000 1.078 153 L CA -0.600 54.289 54.840 0.081 0.000 0.815 153 L CB 0.865 42.946 42.059 0.036 0.000 1.162 153 L HN 0.499 nan 8.230 nan 0.000 0.435 154 Q N 4.619 124.450 119.800 0.051 0.000 2.337 154 Q HA 0.354 4.695 4.340 0.001 0.000 0.255 154 Q C -0.712 175.297 176.000 0.014 0.000 0.997 154 Q CA 0.066 55.892 55.803 0.039 0.000 0.925 154 Q CB 1.241 30.009 28.738 0.049 0.000 1.212 154 Q HN 0.573 nan 8.270 nan 0.000 0.436 155 M N 2.906 122.519 119.600 0.022 0.000 2.386 155 M HA 0.235 4.715 4.480 0.001 0.000 0.245 155 M C -0.926 175.381 176.300 0.012 0.000 0.982 155 M CA -0.306 55.006 55.300 0.020 0.000 0.860 155 M CB 0.950 33.574 32.600 0.041 0.000 1.371 155 M HN 0.237 nan 8.290 nan 0.000 0.425 156 D N 2.618 123.019 120.400 0.003 0.000 2.470 156 D HA 0.232 4.872 4.640 0.001 0.000 0.226 156 D C 1.172 177.443 176.300 -0.049 0.000 1.196 156 D CA 0.667 54.659 54.000 -0.014 0.000 0.979 156 D CB 0.901 41.699 40.800 -0.003 0.000 1.059 156 D HN 0.884 nan 8.370 nan 0.000 0.515 157 G N 3.119 111.865 108.800 -0.090 0.000 3.729 157 G HA2 -0.359 3.601 3.960 0.001 0.000 0.327 157 G HA3 -0.359 3.601 3.960 0.001 0.000 0.327 157 G C 0.778 175.558 174.900 -0.200 0.000 1.293 157 G CA -0.008 44.950 45.100 -0.237 0.000 1.011 157 G HN 0.633 nan 8.290 nan 0.000 0.673 158 H N 0.843 119.929 119.070 0.027 0.000 2.594 158 H HA 0.570 5.126 4.556 0.001 0.000 0.279 158 H C 0.571 175.910 175.328 0.018 0.000 1.042 158 H CA 0.551 56.617 56.048 0.028 0.000 1.177 158 H CB 0.393 30.172 29.762 0.029 0.000 1.524 158 H HN 0.420 nan 8.280 nan 0.000 0.537 159 I N 1.227 121.851 120.570 0.090 0.000 2.607 159 I HA 0.180 4.351 4.170 0.001 0.000 0.290 159 I C -0.995 175.125 176.117 0.005 0.000 1.129 159 I CA -0.559 60.767 61.300 0.043 0.000 1.042 159 I CB 3.391 41.418 38.000 0.044 0.000 1.242 159 I HN -0.094 nan 8.210 nan 0.000 0.421 160 L N 5.579 126.779 121.223 -0.039 0.000 2.313 160 L HA 0.640 4.981 4.340 0.001 0.000 0.283 160 L C -1.592 175.195 176.870 -0.138 0.000 1.013 160 L CA -0.195 54.597 54.840 -0.080 0.000 0.816 160 L CB 1.410 43.414 42.059 -0.093 0.000 1.236 160 L HN 0.522 nan 8.230 nan 0.000 0.419 161 D N 2.952 123.280 120.400 -0.120 0.000 2.757 161 D HA 0.598 5.238 4.640 0.001 0.000 0.249 161 D C -1.125 175.049 176.300 -0.211 0.000 1.168 161 D CA 0.028 53.948 54.000 -0.134 0.000 0.870 161 D CB 2.053 42.831 40.800 -0.038 0.000 1.411 161 D HN 0.604 nan 8.370 nan 0.000 0.525 162 S N 2.248 117.784 115.700 -0.274 0.000 2.685 162 S HA 0.376 4.846 4.470 0.001 0.000 0.282 162 S C 0.949 175.476 174.600 -0.122 0.000 1.159 162 S CA -0.825 57.110 58.200 -0.442 0.000 0.833 162 S CB 1.979 64.816 63.200 -0.605 0.000 1.151 162 S HN 0.331 nan 8.310 nan 0.000 0.485 163 K N 0.115 120.586 120.400 0.119 0.000 2.044 163 K HA -0.076 4.245 4.320 0.001 0.000 0.210 163 K C 1.203 177.818 176.600 0.026 0.000 1.049 163 K CA 1.436 57.803 56.287 0.133 0.000 0.927 163 K CB -0.073 32.548 32.500 0.203 0.000 0.713 163 K HN 0.487 nan 8.250 nan 0.000 0.443 164 R N -1.605 118.901 120.500 0.011 0.000 2.404 164 R HA 0.103 4.443 4.340 0.001 0.000 0.237 164 R C -0.471 175.797 176.300 -0.054 0.000 0.907 164 R CA 0.014 56.132 56.100 0.029 0.000 1.063 164 R CB 0.471 30.858 30.300 0.146 0.000 1.134 164 R HN 0.160 nan 8.270 nan 0.000 0.529 165 Y N 0.165 120.219 120.300 -0.410 0.000 2.441 165 Y HA 0.583 5.133 4.550 0.001 0.000 0.334 165 Y C -1.746 173.862 175.900 -0.488 0.000 1.061 165 Y CA -1.633 56.082 58.100 -0.643 0.000 1.032 165 Y CB 1.779 39.530 38.460 -1.182 0.000 1.266 165 Y HN 0.035 nan 8.280 nan 0.000 0.441 166 A N 4.706 127.009 122.820 -0.862 0.000 2.422 166 A HA 0.835 5.156 4.320 0.001 0.000 0.302 166 A C -2.039 175.160 177.584 -0.642 0.000 1.041 166 A CA -0.682 50.974 52.037 -0.635 0.000 0.708 166 A CB 1.459 20.250 19.000 -0.348 0.000 1.257 166 A HN 0.547 nan 8.150 nan 0.000 0.414 167 V N 2.825 122.465 119.914 -0.457 0.000 2.487 167 V HA 0.532 4.653 4.120 0.001 0.000 0.298 167 V C -0.655 175.386 176.094 -0.087 0.000 1.028 167 V CA -0.167 61.975 62.300 -0.265 0.000 0.860 167 V CB 1.286 32.978 31.823 -0.219 0.000 0.991 167 V HN 0.720 nan 8.190 nan 0.000 0.427 168 I N 3.440 123.993 120.570 -0.028 0.000 2.447 168 I HA 0.533 4.704 4.170 0.001 0.000 0.287 168 I C 0.786 176.905 176.117 0.004 0.000 1.023 168 I CA -0.346 60.959 61.300 0.009 0.000 1.083 168 I CB 1.998 40.014 38.000 0.028 0.000 1.245 168 I HN 0.723 nan 8.210 nan 0.000 0.434 169 G N 5.127 113.944 108.800 0.028 0.000 2.372 169 G HA2 0.634 4.594 3.960 0.001 0.000 0.286 169 G HA3 0.634 4.594 3.960 0.001 0.000 0.286 169 G C -0.419 174.456 174.900 -0.042 0.000 1.153 169 G CA -0.006 45.093 45.100 -0.003 0.000 0.985 169 G HN 0.809 nan 8.290 nan 0.000 0.429 170 A N 2.726 125.497 122.820 -0.081 0.000 2.594 170 A HA 0.540 4.860 4.320 0.001 0.000 0.296 170 A C -1.202 176.268 177.584 -0.191 0.000 1.061 170 A CA -0.737 51.236 52.037 -0.107 0.000 0.689 170 A CB 1.575 20.509 19.000 -0.109 0.000 1.280 170 A HN 0.554 nan 8.150 nan 0.000 0.406 171 D N 1.877 122.187 120.400 -0.149 0.000 2.317 171 D HA 0.321 4.962 4.640 0.001 0.000 0.252 171 D C 0.930 177.100 176.300 -0.217 0.000 1.174 171 D CA -0.187 53.691 54.000 -0.204 0.000 0.866 171 D CB 0.887 41.693 40.800 0.009 0.000 1.127 171 D HN 0.449 nan 8.370 nan 0.000 0.467 172 L N 3.533 124.588 121.223 -0.280 0.000 2.549 172 L HA -0.048 4.293 4.340 0.001 0.000 0.229 172 L C 1.960 178.738 176.870 -0.155 0.000 1.158 172 L CA 0.635 55.346 54.840 -0.216 0.000 0.842 172 L CB -0.104 41.850 42.059 -0.175 0.000 0.952 172 L HN 0.231 nan 8.230 nan 0.000 0.452 173 R N -0.884 119.551 120.500 -0.108 0.000 2.317 173 R HA 0.035 4.376 4.340 0.001 0.000 0.208 173 R C 0.119 176.373 176.300 -0.075 0.000 0.914 173 R CA 0.054 56.117 56.100 -0.061 0.000 1.060 173 R CB 0.078 30.376 30.300 -0.003 0.000 1.015 173 R HN 0.043 nan 8.270 nan 0.000 0.498 174 D N 0.730 121.063 120.400 -0.112 0.000 2.460 174 D HA 0.122 4.763 4.640 0.001 0.000 0.268 174 D C 0.839 177.026 176.300 -0.189 0.000 1.153 174 D CA -0.211 53.722 54.000 -0.112 0.000 0.929 174 D CB 0.565 41.319 40.800 -0.077 0.000 1.015 174 D HN 0.002 nan 8.370 nan 0.000 0.502 175 L N 1.311 122.399 121.223 -0.225 0.000 2.141 175 L HA -0.151 4.189 4.340 0.001 0.000 0.209 175 L C 2.477 179.153 176.870 -0.324 0.000 1.094 175 L CA 1.141 55.739 54.840 -0.403 0.000 0.763 175 L CB -0.445 41.388 42.059 -0.376 0.000 0.908 175 L HN 0.302 nan 8.230 nan 0.000 0.437 176 S N -0.333 115.275 115.700 -0.153 0.000 2.356 176 S HA -0.275 4.196 4.470 0.001 0.000 0.223 176 S C 1.860 176.413 174.600 -0.078 0.000 1.032 176 S CA 1.328 59.483 58.200 -0.076 0.000 1.005 176 S CB -0.483 62.695 63.200 -0.036 0.000 0.867 176 S HN 0.534 nan 8.310 nan 0.000 0.449 177 E N 0.965 121.112 120.200 -0.089 0.000 2.058 177 E HA -0.217 4.134 4.350 0.001 0.000 0.194 177 E C 2.122 178.662 176.600 -0.101 0.000 0.997 177 E CA 1.442 57.797 56.400 -0.074 0.000 0.801 177 E CB -0.334 29.326 29.700 -0.066 0.000 0.746 177 E HN 0.466 nan 8.360 nan 0.000 0.450 178 L N 1.740 122.852 121.223 -0.185 0.000 1.990 178 L HA -0.237 4.103 4.340 0.001 0.000 0.213 178 L C 2.377 179.153 176.870 -0.156 0.000 1.072 178 L CA 2.545 57.239 54.840 -0.242 0.000 0.755 178 L CB -0.730 41.047 42.059 -0.470 0.000 0.889 178 L HN 0.267 nan 8.230 nan 0.000 0.432 179 E N -0.793 119.329 120.200 -0.130 0.000 2.077 179 E HA -0.306 4.045 4.350 0.001 0.000 0.193 179 E C 2.144 178.783 176.600 0.066 0.000 0.989 179 E CA 1.405 57.878 56.400 0.121 0.000 0.800 179 E CB -0.203 29.658 29.700 0.269 0.000 0.746 179 E HN 0.695 nan 8.360 nan 0.000 0.452 180 E N 0.514 120.725 120.200 0.020 0.000 2.049 180 E HA -0.259 4.091 4.350 0.001 0.000 0.198 180 E C 1.972 178.584 176.600 0.020 0.000 1.007 180 E CA 1.598 58.009 56.400 0.018 0.000 0.809 180 E CB 0.088 29.790 29.700 0.004 0.000 0.749 180 E HN 0.120 nan 8.360 nan 0.000 0.450 181 K N 0.003 120.408 120.400 0.009 0.000 2.097 181 K HA -0.074 4.246 4.320 0.001 0.000 0.205 181 K C 2.284 178.907 176.600 0.037 0.000 1.050 181 K CA 0.960 57.259 56.287 0.021 0.000 0.938 181 K CB -0.056 32.449 32.500 0.008 0.000 0.718 181 K HN 0.169 nan 8.250 nan 0.000 0.442 182 L N 1.071 122.304 121.223 0.017 0.000 2.046 182 L HA -0.216 4.124 4.340 0.001 0.000 0.208 182 L C 2.255 179.124 176.870 -0.002 0.000 1.077 182 L CA 1.463 56.287 54.840 -0.026 0.000 0.747 182 L CB -0.252 41.764 42.059 -0.071 0.000 0.896 182 L HN 0.107 nan 8.230 nan 0.000 0.432 183 K N -0.164 120.249 120.400 0.022 0.000 2.097 183 K HA -0.161 4.160 4.320 0.001 0.000 0.205 183 K C 2.138 178.774 176.600 0.060 0.000 1.050 183 K CA 1.065 57.373 56.287 0.035 0.000 0.938 183 K CB -0.021 32.495 32.500 0.026 0.000 0.718 183 K HN 0.193 nan 8.250 nan 0.000 0.442 184 K N 0.133 120.568 120.400 0.059 0.000 2.103 184 K HA -0.128 4.193 4.320 0.001 0.000 0.207 184 K C 1.463 178.119 176.600 0.093 0.000 1.048 184 K CA 1.079 57.405 56.287 0.065 0.000 0.930 184 K CB -0.074 32.458 32.500 0.053 0.000 0.716 184 K HN 0.182 nan 8.250 nan 0.000 0.444 185 C N 1.325 120.706 119.300 0.134 0.000 2.480 185 C HA 0.173 4.634 4.460 0.001 0.000 0.317 185 C C 0.523 175.693 174.990 0.300 0.000 1.300 185 C CA -0.488 58.654 59.018 0.206 0.000 1.706 185 C CB -1.897 26.011 27.740 0.280 0.000 1.840 185 C HN 0.557 nan 8.230 nan 0.000 0.596 186 N N 0.088 118.914 118.700 0.211 0.000 2.815 186 N HA -0.198 4.543 4.740 0.001 0.000 0.249 186 N C -0.129 175.555 175.510 0.290 0.000 1.114 186 N CA 0.422 53.596 53.050 0.208 0.000 0.717 186 N CB -1.317 37.277 38.487 0.178 0.000 1.074 186 N HN 0.710 nan 8.380 nan 0.000 0.555 187 M N 0.660 120.375 119.600 0.192 0.000 2.307 187 M HA 0.051 4.531 4.480 0.001 0.000 0.346 187 M C 0.157 176.513 176.300 0.093 0.000 1.552 187 M CA 0.049 55.361 55.300 0.021 0.000 1.116 187 M CB 0.146 32.515 32.600 -0.385 0.000 1.889 187 M HN 0.230 nan 8.290 nan 0.000 0.460 188 N N 3.499 122.299 118.700 0.167 0.000 2.462 188 N HA 0.122 4.862 4.740 0.001 0.000 0.242 188 N C 0.650 176.273 175.510 0.188 0.000 1.010 188 N CA -0.189 52.948 53.050 0.144 0.000 0.939 188 N CB 1.030 39.607 38.487 0.149 0.000 1.127 188 N HN 0.717 nan 8.380 nan 0.000 0.509 189 T N 0.334 114.953 114.554 0.108 0.000 3.163 189 T HA -0.051 4.300 4.350 0.001 0.000 0.260 189 T C 0.916 175.710 174.700 0.156 0.000 1.156 189 T CA 0.749 62.909 62.100 0.099 0.000 1.072 189 T CB 0.024 68.740 68.868 -0.254 0.000 0.937 189 T HN 0.347 nan 8.240 nan 0.000 0.528 190 Q N 0.274 120.145 119.800 0.119 0.000 2.424 190 Q HA 0.375 4.716 4.340 0.001 0.000 0.204 190 Q C 0.618 176.690 176.000 0.119 0.000 0.933 190 Q CA 0.135 55.995 55.803 0.095 0.000 0.929 190 Q CB 0.056 28.828 28.738 0.058 0.000 1.037 190 Q HN 0.557 nan 8.270 nan 0.000 0.511 191 L N 2.310 123.628 121.223 0.159 0.000 2.357 191 L HA 0.287 4.628 4.340 0.001 0.000 0.273 191 L C -2.147 174.812 176.870 0.149 0.000 1.080 191 L CA -2.075 52.852 54.840 0.145 0.000 0.803 191 L CB 0.817 42.971 42.059 0.158 0.000 1.174 191 L HN -0.165 nan 8.230 nan 0.000 0.443 192 P HA 0.062 nan 4.420 nan 0.000 0.264 192 P C -1.009 176.437 177.300 0.245 0.000 1.193 192 P CA 0.094 63.301 63.100 0.179 0.000 0.763 192 P CB 0.540 32.307 31.700 0.111 0.000 0.810 193 T N 3.958 118.558 114.554 0.077 0.000 2.841 193 T HA 0.433 4.783 4.350 0.001 0.000 0.285 193 T C -0.675 173.789 174.700 -0.395 0.000 0.991 193 T CA -0.431 61.519 62.100 -0.251 0.000 0.966 193 T CB 0.738 68.990 68.868 -1.028 0.000 0.962 193 T HN 0.135 nan 8.240 nan 0.000 0.438 194 L N 4.892 125.725 121.223 -0.650 0.000 2.272 194 L HA 0.681 5.021 4.340 0.001 0.000 0.289 194 L C -1.529 175.006 176.870 -0.559 0.000 1.032 194 L CA -0.436 53.863 54.840 -0.902 0.000 0.810 194 L CB 0.304 41.511 42.059 -1.420 0.000 1.205 194 L HN 0.496 nan 8.230 nan 0.000 0.422 195 L N 6.369 127.285 121.223 -0.512 0.000 2.334 195 L HA 0.611 4.951 4.340 0.001 0.000 0.276 195 L C -0.547 175.821 176.870 -0.837 0.000 1.014 195 L CA -0.135 54.379 54.840 -0.543 0.000 0.815 195 L CB 1.740 43.587 42.059 -0.352 0.000 1.268 195 L HN 0.488 nan 8.230 nan 0.000 0.428 196 I N 2.023 122.210 120.570 -0.637 0.000 2.498 196 I HA 0.716 4.886 4.170 0.001 0.000 0.290 196 I C -0.370 175.523 176.117 -0.373 0.000 1.032 196 I CA -0.607 60.383 61.300 -0.517 0.000 1.073 196 I CB 2.120 39.946 38.000 -0.290 0.000 1.251 196 I HN 0.658 nan 8.210 nan 0.000 0.426 197 A N 5.035 127.700 122.820 -0.258 0.000 2.586 197 A HA 0.401 4.721 4.320 0.001 0.000 0.320 197 A C -0.455 177.175 177.584 0.077 0.000 1.281 197 A CA -0.418 51.619 52.037 -0.001 0.000 0.775 197 A CB 0.436 19.556 19.000 0.200 0.000 1.122 197 A HN 0.749 nan 8.150 nan 0.000 0.470 198 E N 1.559 121.803 120.200 0.074 0.000 2.014 198 E HA 0.357 4.707 4.350 0.001 0.000 0.275 198 E C -0.343 176.379 176.600 0.203 0.000 0.997 198 E CA -0.281 56.199 56.400 0.133 0.000 0.804 198 E CB 0.492 30.206 29.700 0.024 0.000 1.090 198 E HN 0.921 nan 8.360 nan 0.000 0.401 199 C N 4.073 123.542 119.300 0.282 0.000 4.234 199 C HA -0.149 4.312 4.460 0.001 0.000 0.308 199 C C 0.677 175.827 174.990 0.266 0.000 1.286 199 C CA 0.485 59.661 59.018 0.264 0.000 2.102 199 C CB -1.883 26.062 27.740 0.342 0.000 1.311 199 C HN 0.738 nan 8.230 nan 0.000 0.689 200 V N 0.758 120.778 119.914 0.178 0.000 3.177 200 V HA 0.081 4.201 4.120 0.001 0.000 0.220 200 V C 1.848 178.030 176.094 0.146 0.000 1.395 200 V CA 0.979 63.428 62.300 0.247 0.000 1.317 200 V CB -0.358 31.571 31.823 0.176 0.000 1.148 200 V HN 0.554 nan 8.190 nan 0.000 0.499 201 L N 0.286 121.552 121.223 0.072 0.000 2.191 201 L HA -0.093 4.247 4.340 0.001 0.000 0.212 201 L C 2.431 179.276 176.870 -0.041 0.000 1.103 201 L CA 1.229 56.093 54.840 0.039 0.000 0.769 201 L CB -0.408 41.676 42.059 0.042 0.000 0.908 201 L HN 0.304 nan 8.230 nan 0.000 0.438 202 V N -0.903 118.906 119.914 -0.174 0.000 2.913 202 V HA -0.252 3.868 4.120 0.001 0.000 0.260 202 V C 1.636 177.551 176.094 -0.299 0.000 1.098 202 V CA 1.411 63.539 62.300 -0.286 0.000 1.121 202 V CB -0.455 31.129 31.823 -0.398 0.000 0.714 202 V HN 0.412 nan 8.190 nan 0.000 0.487 203 Y N 0.102 120.437 120.300 0.058 0.000 2.466 203 Y HA 0.323 4.873 4.550 0.001 0.000 0.272 203 Y C 0.947 176.885 175.900 0.064 0.000 1.169 203 Y CA -0.242 57.898 58.100 0.068 0.000 1.285 203 Y CB 0.012 38.529 38.460 0.096 0.000 1.078 203 Y HN 0.345 nan 8.280 nan 0.000 0.523 204 M N -1.214 118.470 119.600 0.141 0.000 2.727 204 M HA 0.555 5.035 4.480 0.001 0.000 0.300 204 M C 0.023 176.354 176.300 0.052 0.000 1.246 204 M CA -1.088 54.271 55.300 0.100 0.000 0.835 204 M CB 1.401 34.050 32.600 0.082 0.000 1.755 204 M HN -0.054 nan 8.290 nan 0.000 0.473 205 T N -1.902 112.677 114.554 0.042 0.000 2.900 205 T HA 0.260 4.611 4.350 0.001 0.000 0.307 205 T C -2.153 172.553 174.700 0.010 0.000 1.065 205 T CA -0.917 61.197 62.100 0.022 0.000 1.105 205 T CB 0.091 68.971 68.868 0.020 0.000 0.979 205 T HN 0.539 nan 8.240 nan 0.000 0.544 206 P HA -0.087 nan 4.420 nan 0.000 0.218 206 P C 1.437 178.735 177.300 -0.003 0.000 1.148 206 P CA 1.034 64.129 63.100 -0.008 0.000 0.822 206 P CB 0.090 31.782 31.700 -0.013 0.000 0.784 207 E N -0.241 119.961 120.200 0.002 0.000 2.047 207 E HA -0.235 4.116 4.350 0.001 0.000 0.191 207 E C 1.999 178.605 176.600 0.010 0.000 0.987 207 E CA 1.099 57.502 56.400 0.006 0.000 0.799 207 E CB -0.201 29.502 29.700 0.006 0.000 0.752 207 E HN 0.260 nan 8.360 nan 0.000 0.449 208 Q N 0.047 119.854 119.800 0.012 0.000 2.084 208 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 208 Q C 2.402 178.413 176.000 0.017 0.000 0.978 208 Q CA 1.990 57.801 55.803 0.013 0.000 0.844 208 Q CB -0.036 28.713 28.738 0.018 0.000 0.898 208 Q HN 0.304 nan 8.270 nan 0.000 0.426 209 S N 0.445 116.154 115.700 0.015 0.000 2.368 209 S HA -0.073 4.397 4.470 0.001 0.000 0.224 209 S C 2.192 176.794 174.600 0.004 0.000 1.029 209 S CA 0.768 58.975 58.200 0.013 0.000 0.988 209 S CB -0.382 62.819 63.200 0.001 0.000 0.838 209 S HN 0.376 nan 8.310 nan 0.000 0.462 210 A N 3.034 125.855 122.820 0.002 0.000 1.940 210 A HA -0.143 4.177 4.320 0.001 0.000 0.219 210 A C 2.149 179.756 177.584 0.039 0.000 1.176 210 A CA 1.780 53.822 52.037 0.008 0.000 0.631 210 A CB -0.912 18.091 19.000 0.006 0.000 0.814 210 A HN 0.550 nan 8.150 nan 0.000 0.446 211 N N -0.338 118.388 118.700 0.044 0.000 2.142 211 N HA -0.118 4.622 4.740 0.001 0.000 0.186 211 N C 1.584 177.172 175.510 0.130 0.000 1.023 211 N CA 1.415 54.506 53.050 0.070 0.000 0.852 211 N CB -0.551 37.960 38.487 0.041 0.000 0.998 211 N HN 0.429 nan 8.380 nan 0.000 0.424 212 L N 1.110 122.399 121.223 0.110 0.000 2.046 212 L HA -0.012 4.328 4.340 0.001 0.000 0.208 212 L C 1.970 179.022 176.870 0.303 0.000 1.077 212 L CA 1.280 56.235 54.840 0.191 0.000 0.747 212 L CB -0.643 41.492 42.059 0.126 0.000 0.896 212 L HN 0.092 nan 8.230 nan 0.000 0.432 213 L N -0.628 120.672 121.223 0.129 0.000 2.046 213 L HA -0.208 4.132 4.340 0.001 0.000 0.208 213 L C 2.584 179.633 176.870 0.297 0.000 1.077 213 L CA 1.454 56.354 54.840 0.101 0.000 0.747 213 L CB -0.541 41.467 42.059 -0.085 0.000 0.896 213 L HN 0.241 nan 8.230 nan 0.000 0.432 214 K N -0.354 120.155 120.400 0.181 0.000 2.057 214 K HA -0.239 4.082 4.320 0.001 0.000 0.206 214 K C 1.897 178.556 176.600 0.099 0.000 1.050 214 K CA 1.333 57.676 56.287 0.093 0.000 0.935 214 K CB -0.578 31.961 32.500 0.064 0.000 0.715 214 K HN 0.319 nan 8.250 nan 0.000 0.439 215 W N 0.857 122.170 121.300 0.022 0.000 2.335 215 W HA -0.198 4.462 4.660 0.000 0.000 0.311 215 W C 1.808 178.356 176.519 0.049 0.000 1.213 215 W CA 2.629 59.982 57.345 0.013 0.000 1.274 215 W CB -0.585 28.891 29.460 0.028 0.000 1.148 215 W HN 0.115 nan 8.180 nan 0.000 0.498 216 A N 0.931 123.876 122.820 0.209 0.000 1.877 216 A HA -0.071 4.250 4.320 0.001 0.000 0.216 216 A C 2.143 179.705 177.584 -0.037 0.000 1.186 216 A CA 2.734 54.849 52.037 0.129 0.000 0.620 216 A CB -1.623 17.837 19.000 0.767 0.000 0.822 216 A HN 0.492 nan 8.150 nan 0.000 0.443 217 A N 0.381 123.061 122.820 -0.233 0.000 1.883 217 A HA -0.229 4.091 4.320 0.001 0.000 0.217 217 A C 1.883 179.181 177.584 -0.477 0.000 1.186 217 A CA 1.943 53.519 52.037 -0.769 0.000 0.624 217 A CB -0.714 17.675 19.000 -1.019 0.000 0.822 217 A HN 0.544 nan 8.150 nan 0.000 0.444 218 N N 0.200 118.675 118.700 -0.374 0.000 2.289 218 N HA -0.067 4.673 4.740 0.001 0.000 0.184 218 N C 1.772 177.022 175.510 -0.434 0.000 1.016 218 N CA 1.439 54.288 53.050 -0.335 0.000 0.872 218 N CB -0.384 37.953 38.487 -0.250 0.000 0.973 218 N HN 0.438 nan 8.380 nan 0.000 0.433 219 S N -0.464 114.840 115.700 -0.659 0.000 2.436 219 S HA 0.131 4.602 4.470 0.001 0.000 0.228 219 S C 0.004 174.000 174.600 -1.006 0.000 1.014 219 S CA 0.539 58.147 58.200 -0.987 0.000 0.950 219 S CB 0.112 62.337 63.200 -1.625 0.000 0.784 219 S HN 0.157 nan 8.310 nan 0.000 0.504 220 F N 0.572 120.340 119.950 -0.303 0.000 2.547 220 F HA 0.389 4.916 4.527 0.001 0.000 0.316 220 F C 0.965 176.666 175.800 -0.166 0.000 1.121 220 F CA -1.200 56.687 58.000 -0.188 0.000 0.911 220 F CB 1.435 40.359 39.000 -0.127 0.000 1.179 220 F HN -0.080 nan 8.300 nan 0.000 0.443 221 E N 2.243 122.477 120.200 0.058 0.000 2.106 221 E HA -0.019 4.331 4.350 0.001 0.000 0.192 221 E C -0.000 176.630 176.600 0.050 0.000 0.984 221 E CA 0.997 57.405 56.400 0.014 0.000 0.806 221 E CB 0.362 30.068 29.700 0.009 0.000 0.750 221 E HN 0.543 nan 8.360 nan 0.000 0.458 222 R N -0.130 120.439 120.500 0.115 0.000 2.435 222 R HA 0.637 4.977 4.340 0.001 0.000 0.308 222 R C -1.260 175.147 176.300 0.177 0.000 0.975 222 R CA -0.298 55.881 56.100 0.132 0.000 0.867 222 R CB 2.130 32.499 30.300 0.115 0.000 1.171 222 R HN 0.064 nan 8.270 nan 0.000 0.470 223 A N 2.939 125.896 122.820 0.228 0.000 2.610 223 A HA 0.738 5.059 4.320 0.001 0.000 0.291 223 A C -1.606 176.257 177.584 0.465 0.000 1.086 223 A CA -0.766 51.438 52.037 0.279 0.000 0.677 223 A CB 2.194 21.342 19.000 0.246 0.000 1.278 223 A HN 0.662 nan 8.150 nan 0.000 0.414 224 M N 0.696 120.462 119.600 0.278 0.000 2.501 224 M HA 0.789 5.269 4.480 0.001 0.000 0.293 224 M C -2.267 173.958 176.300 -0.126 0.000 1.192 224 M CA -0.567 54.811 55.300 0.130 0.000 0.886 224 M CB 1.815 34.421 32.600 0.009 0.000 1.710 224 M HN 0.759 nan 8.290 nan 0.000 0.457 225 F N 4.308 123.955 119.950 -0.505 0.000 2.507 225 F HA 0.680 5.207 4.527 0.000 0.000 0.325 225 F C -1.417 174.211 175.800 -0.286 0.000 1.116 225 F CA -0.571 57.104 58.000 -0.542 0.000 0.930 225 F CB 1.402 39.770 39.000 -1.054 0.000 1.146 225 F HN 0.440 nan 8.300 nan 0.000 0.447 226 I N 4.646 125.023 120.570 -0.322 0.000 2.378 226 I HA 0.309 4.480 4.170 0.001 0.000 0.291 226 I C -1.055 175.076 176.117 0.024 0.000 0.992 226 I CA -0.738 60.525 61.300 -0.061 0.000 1.154 226 I CB 1.829 39.747 38.000 -0.136 0.000 1.315 226 I HN 0.506 nan 8.210 nan 0.000 0.448 227 N N 5.638 124.454 118.700 0.194 0.000 2.448 227 N HA 0.290 5.030 4.740 0.001 0.000 0.279 227 N C -1.669 173.945 175.510 0.173 0.000 1.025 227 N CA -0.461 52.712 53.050 0.206 0.000 0.898 227 N CB 1.058 39.669 38.487 0.206 0.000 1.303 227 N HN 0.448 nan 8.380 nan 0.000 0.495 228 Y N 3.562 123.890 120.300 0.047 0.000 2.335 228 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 228 Y C -0.373 175.562 175.900 0.057 0.000 0.977 228 Y CA -0.244 57.879 58.100 0.038 0.000 1.114 228 Y CB 0.716 39.172 38.460 -0.007 0.000 1.182 228 Y HN 0.724 nan 8.280 nan 0.000 0.463 229 E N 2.296 122.170 120.200 -0.542 0.000 2.331 229 E HA 0.222 4.572 4.350 0.001 0.000 0.263 229 E C -1.551 174.844 176.600 -0.341 0.000 1.224 229 E CA -1.240 54.959 56.400 -0.335 0.000 0.898 229 E CB 0.826 30.436 29.700 -0.150 0.000 1.591 229 E HN 0.500 nan 8.360 nan 0.000 0.463 230 Q N 0.119 119.734 119.800 -0.309 0.000 2.474 230 Q HA 0.556 4.897 4.340 0.001 0.000 0.256 230 Q C -0.759 175.059 176.000 -0.303 0.000 1.048 230 Q CA 0.019 55.536 55.803 -0.476 0.000 0.922 230 Q CB 1.252 29.736 28.738 -0.423 0.000 1.288 230 Q HN 0.372 nan 8.270 nan 0.000 0.484 231 V N 1.319 121.065 119.914 -0.279 0.000 3.178 231 V HA 0.301 4.422 4.120 0.001 0.000 0.302 231 V C -1.305 174.674 176.094 -0.190 0.000 1.262 231 V CA -0.674 61.509 62.300 -0.196 0.000 1.030 231 V CB 2.251 33.965 31.823 -0.181 0.000 1.074 231 V HN 0.944 nan 8.190 nan 0.000 0.438 232 N N 3.249 121.850 118.700 -0.165 0.000 2.754 232 N HA -0.156 4.585 4.740 0.001 0.000 0.248 232 N C 0.576 176.090 175.510 0.006 0.000 1.093 232 N CA 1.097 54.048 53.050 -0.164 0.000 0.699 232 N CB -0.596 37.647 38.487 -0.408 0.000 1.016 232 N HN 0.584 nan 8.380 nan 0.000 0.552 233 M N -1.284 118.323 119.600 0.011 0.000 2.619 233 M HA 0.082 4.563 4.480 0.001 0.000 0.251 233 M C 2.093 178.409 176.300 0.026 0.000 1.106 233 M CA 0.854 56.180 55.300 0.043 0.000 1.086 233 M CB -0.708 31.870 32.600 -0.036 0.000 1.465 233 M HN 0.271 nan 8.290 nan 0.000 0.506 234 G N 0.530 109.341 108.800 0.019 0.000 2.683 234 G HA2 -0.041 3.920 3.960 0.001 0.000 0.213 234 G HA3 -0.041 3.920 3.960 0.001 0.000 0.213 234 G C 0.360 175.280 174.900 0.033 0.000 1.142 234 G CA 0.017 45.124 45.100 0.012 0.000 0.793 234 G HN 0.511 nan 8.290 nan 0.000 0.534 235 D N -0.384 120.062 120.400 0.077 0.000 2.398 235 D HA 0.144 4.785 4.640 0.001 0.000 0.264 235 D C 1.678 178.038 176.300 0.101 0.000 1.263 235 D CA -0.614 53.444 54.000 0.098 0.000 1.037 235 D CB 0.451 41.328 40.800 0.128 0.000 1.101 235 D HN -0.018 nan 8.370 nan 0.000 0.551 236 R N -1.405 119.161 120.500 0.110 0.000 2.070 236 R HA -0.096 4.245 4.340 0.001 0.000 0.233 236 R C 2.246 178.593 176.300 0.077 0.000 1.137 236 R CA 1.223 57.373 56.100 0.083 0.000 0.945 236 R CB -0.756 29.597 30.300 0.088 0.000 0.845 236 R HN 0.435 nan 8.270 nan 0.000 0.430 237 F N 1.242 121.165 119.950 -0.045 0.000 2.234 237 F HA -0.023 4.504 4.527 0.001 0.000 0.299 237 F C 2.166 177.786 175.800 -0.300 0.000 1.087 237 F CA 1.352 59.235 58.000 -0.195 0.000 1.340 237 F CB -0.445 38.372 39.000 -0.305 0.000 1.031 237 F HN 0.031 nan 8.300 nan 0.000 0.500 238 G N -0.307 108.447 108.800 -0.077 0.000 2.446 238 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 238 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 238 G C 1.489 176.299 174.900 -0.151 0.000 1.168 238 G CA 0.681 45.740 45.100 -0.070 0.000 0.771 238 G HN 0.304 nan 8.290 nan 0.000 0.551 239 Q N 0.126 119.865 119.800 -0.102 0.000 2.167 239 Q HA 0.032 4.373 4.340 0.001 0.000 0.202 239 Q C 2.703 178.606 176.000 -0.161 0.000 0.970 239 Q CA 0.646 56.388 55.803 -0.102 0.000 0.855 239 Q CB -0.222 28.483 28.738 -0.055 0.000 0.911 239 Q HN 0.596 nan 8.270 nan 0.000 0.438 240 I N 0.243 120.664 120.570 -0.249 0.000 2.179 240 I HA -0.289 3.882 4.170 0.001 0.000 0.242 240 I C 2.412 178.305 176.117 -0.374 0.000 1.088 240 I CA 1.048 62.157 61.300 -0.318 0.000 1.357 240 I CB -0.262 37.485 38.000 -0.422 0.000 1.051 240 I HN 0.176 nan 8.210 nan 0.000 0.409 241 M N 0.124 119.415 119.600 -0.515 0.000 2.108 241 M HA -0.233 4.247 4.480 0.001 0.000 0.261 241 M C 2.320 178.501 176.300 -0.198 0.000 1.066 241 M CA 2.011 57.080 55.300 -0.386 0.000 1.107 241 M CB -0.386 31.980 32.600 -0.391 0.000 1.356 241 M HN 0.193 nan 8.290 nan 0.000 0.406 242 I N -0.360 120.111 120.570 -0.165 0.000 2.394 242 I HA -0.225 3.945 4.170 0.001 0.000 0.251 242 I C 2.296 178.366 176.117 -0.078 0.000 1.136 242 I CA 0.858 62.099 61.300 -0.097 0.000 1.425 242 I CB -0.364 37.587 38.000 -0.080 0.000 1.079 242 I HN 0.241 nan 8.210 nan 0.000 0.425 243 E N 0.605 120.746 120.200 -0.099 0.000 2.158 243 E HA -0.109 4.241 4.350 0.001 0.000 0.191 243 E C 1.814 178.374 176.600 -0.065 0.000 0.982 243 E CA 0.646 57.002 56.400 -0.075 0.000 0.823 243 E CB -0.403 29.250 29.700 -0.078 0.000 0.766 243 E HN 0.451 nan 8.360 nan 0.000 0.468 244 N N 0.822 119.469 118.700 -0.088 0.000 2.149 244 N HA -0.124 4.616 4.740 0.001 0.000 0.188 244 N C 1.995 177.489 175.510 -0.026 0.000 1.019 244 N CA 0.769 53.782 53.050 -0.061 0.000 0.857 244 N CB -0.191 38.248 38.487 -0.080 0.000 0.997 244 N HN 0.196 nan 8.380 nan 0.000 0.426 245 L N 0.331 121.540 121.223 -0.023 0.000 2.131 245 L HA 0.048 4.388 4.340 0.001 0.000 0.206 245 L C 2.458 179.333 176.870 0.008 0.000 1.087 245 L CA 0.536 55.381 54.840 0.008 0.000 0.767 245 L CB -0.236 41.836 42.059 0.020 0.000 0.917 245 L HN 0.057 nan 8.230 nan 0.000 0.441 246 R N 0.059 120.555 120.500 -0.007 0.000 2.193 246 R HA -0.111 4.230 4.340 0.001 0.000 0.229 246 R C 2.226 178.523 176.300 -0.005 0.000 1.110 246 R CA 0.861 56.958 56.100 -0.005 0.000 0.988 246 R CB 0.088 30.379 30.300 -0.014 0.000 0.871 246 R HN 0.248 nan 8.270 nan 0.000 0.458 247 R N -0.288 120.208 120.500 -0.007 0.000 2.127 247 R HA 0.021 4.362 4.340 0.001 0.000 0.217 247 R C 1.230 177.530 176.300 -0.000 0.000 1.074 247 R CA 0.608 56.705 56.100 -0.006 0.000 0.991 247 R CB -0.113 30.180 30.300 -0.011 0.000 0.895 247 R HN 0.095 nan 8.270 nan 0.000 0.450 248 R N 1.592 122.095 120.500 0.005 0.000 2.893 248 R HA 0.031 4.372 4.340 0.001 0.000 0.317 248 R C -0.195 176.113 176.300 0.013 0.000 1.239 248 R CA -0.059 56.047 56.100 0.009 0.000 1.128 248 R CB 0.069 30.378 30.300 0.015 0.000 1.377 248 R HN 0.071 nan 8.270 nan 0.000 0.583 249 Q N 0.008 119.813 119.800 0.010 0.000 2.468 249 Q HA -0.237 4.103 4.340 0.001 0.000 0.289 249 Q C -1.730 174.282 176.000 0.020 0.000 1.299 249 Q CA 0.792 56.601 55.803 0.010 0.000 0.838 249 Q CB -1.732 27.008 28.738 0.003 0.000 1.195 249 Q HN 0.465 nan 8.270 nan 0.000 0.456 250 C N 0.792 120.111 119.300 0.031 0.000 2.441 250 C HA 0.717 5.177 4.460 0.001 0.000 0.318 250 C C -0.513 174.514 174.990 0.062 0.000 1.222 250 C CA -0.505 58.547 59.018 0.057 0.000 1.474 250 C CB 1.664 29.451 27.740 0.079 0.000 2.125 250 C HN 0.586 nan 8.230 nan 0.000 0.479 251 D N 3.051 123.501 120.400 0.083 0.000 2.619 251 D HA 0.557 5.197 4.640 0.001 0.000 0.241 251 D C -1.061 175.304 176.300 0.109 0.000 1.087 251 D CA -0.293 53.749 54.000 0.070 0.000 0.851 251 D CB 1.401 42.231 40.800 0.050 0.000 1.474 251 D HN 0.569 nan 8.370 nan 0.000 0.478 252 L N 3.343 124.602 121.223 0.059 0.000 2.321 252 L HA 0.438 4.778 4.340 0.001 0.000 0.272 252 L C 1.293 178.170 176.870 0.011 0.000 1.050 252 L CA -0.550 54.307 54.840 0.027 0.000 0.893 252 L CB 1.296 43.327 42.059 -0.046 0.000 1.272 252 L HN 0.600 nan 8.230 nan 0.000 0.435 253 A N 2.631 125.478 122.820 0.046 0.000 1.978 253 A HA -0.102 4.218 4.320 0.001 0.000 0.220 253 A C 1.821 179.407 177.584 0.002 0.000 1.170 253 A CA 1.779 53.837 52.037 0.034 0.000 0.636 253 A CB -0.324 18.715 19.000 0.065 0.000 0.810 253 A HN 0.785 nan 8.150 nan 0.000 0.448 254 G N -1.341 107.444 108.800 -0.024 0.000 3.523 254 G HA2 0.295 4.256 3.960 0.001 0.000 0.270 254 G HA3 0.295 4.256 3.960 0.001 0.000 0.270 254 G C 0.915 175.776 174.900 -0.065 0.000 1.134 254 G CA 0.556 45.630 45.100 -0.044 0.000 0.825 254 G HN 0.259 nan 8.290 nan 0.000 0.534 255 V N -0.019 119.858 119.914 -0.061 0.000 2.626 255 V HA -0.118 4.003 4.120 0.001 0.000 0.252 255 V C 2.490 178.548 176.094 -0.061 0.000 1.067 255 V CA 2.274 64.532 62.300 -0.071 0.000 1.081 255 V CB 0.211 31.997 31.823 -0.062 0.000 0.686 255 V HN 0.622 nan 8.190 nan 0.000 0.468 256 E N -0.445 119.727 120.200 -0.046 0.000 2.118 256 E HA -0.226 4.124 4.350 0.001 0.000 0.195 256 E C 1.904 178.476 176.600 -0.047 0.000 0.992 256 E CA 1.857 58.233 56.400 -0.040 0.000 0.804 256 E CB -0.085 29.597 29.700 -0.030 0.000 0.741 256 E HN 0.670 nan 8.360 nan 0.000 0.458 257 T N -0.468 114.054 114.554 -0.054 0.000 3.118 257 T HA -0.034 4.316 4.350 0.001 0.000 0.260 257 T C 1.405 176.061 174.700 -0.074 0.000 1.139 257 T CA 0.469 62.533 62.100 -0.059 0.000 1.085 257 T CB -0.073 68.760 68.868 -0.059 0.000 0.934 257 T HN 0.255 nan 8.240 nan 0.000 0.518 258 C N 1.776 121.026 119.300 -0.084 0.000 2.524 258 C HA 0.274 4.735 4.460 0.001 0.000 0.301 258 C C 2.369 177.306 174.990 -0.088 0.000 1.296 258 C CA -0.985 57.971 59.018 -0.102 0.000 1.683 258 C CB -1.416 26.247 27.740 -0.127 0.000 1.764 258 C HN 0.566 nan 8.230 nan 0.000 0.597 259 K N 2.283 122.641 120.400 -0.069 0.000 2.032 259 K HA -0.126 4.195 4.320 0.001 0.000 0.209 259 K C 0.900 177.459 176.600 -0.068 0.000 1.048 259 K CA 1.847 58.100 56.287 -0.057 0.000 0.927 259 K CB 0.136 32.608 32.500 -0.046 0.000 0.712 259 K HN 0.657 nan 8.250 nan 0.000 0.441 260 S N -2.641 113.013 115.700 -0.075 0.000 2.615 260 S HA 0.209 4.679 4.470 0.001 0.000 0.269 260 S C 0.661 175.212 174.600 -0.082 0.000 1.161 260 S CA -0.993 57.158 58.200 -0.080 0.000 0.817 260 S CB 0.617 63.779 63.200 -0.063 0.000 1.131 260 S HN 0.078 nan 8.310 nan 0.000 0.467 261 L N 0.875 122.049 121.223 -0.082 0.000 2.079 261 L HA -0.091 4.249 4.340 0.001 0.000 0.210 261 L C 2.536 179.362 176.870 -0.073 0.000 1.081 261 L CA 1.399 56.193 54.840 -0.077 0.000 0.752 261 L CB -0.571 41.449 42.059 -0.066 0.000 0.896 261 L HN 0.702 nan 8.230 nan 0.000 0.433 262 E N 0.119 120.281 120.200 -0.063 0.000 2.077 262 E HA -0.178 4.172 4.350 0.001 0.000 0.193 262 E C 2.426 178.992 176.600 -0.056 0.000 0.989 262 E CA 1.690 58.056 56.400 -0.056 0.000 0.800 262 E CB -0.320 29.353 29.700 -0.046 0.000 0.746 262 E HN 0.575 nan 8.360 nan 0.000 0.452 263 S N 0.876 116.542 115.700 -0.057 0.000 2.383 263 S HA -0.133 4.337 4.470 0.001 0.000 0.227 263 S C 1.883 176.446 174.600 -0.062 0.000 1.026 263 S CA 0.686 58.853 58.200 -0.054 0.000 0.981 263 S CB -0.129 63.039 63.200 -0.052 0.000 0.818 263 S HN 0.100 nan 8.310 nan 0.000 0.472 264 Q N 1.559 121.315 119.800 -0.073 0.000 2.084 264 Q HA -0.008 4.333 4.340 0.001 0.000 0.202 264 Q C 2.210 178.158 176.000 -0.088 0.000 0.978 264 Q CA 1.369 57.123 55.803 -0.081 0.000 0.844 264 Q CB -0.337 28.350 28.738 -0.085 0.000 0.898 264 Q HN 0.674 nan 8.270 nan 0.000 0.426 265 K N 0.706 121.052 120.400 -0.090 0.000 2.057 265 K HA -0.166 4.155 4.320 0.001 0.000 0.206 265 K C 2.064 178.623 176.600 -0.069 0.000 1.050 265 K CA 1.092 57.321 56.287 -0.097 0.000 0.935 265 K CB -0.072 32.367 32.500 -0.102 0.000 0.715 265 K HN 0.245 nan 8.250 nan 0.000 0.439 266 E N 1.473 121.640 120.200 -0.055 0.000 2.110 266 E HA -0.235 4.115 4.350 0.001 0.000 0.193 266 E C 2.170 178.752 176.600 -0.030 0.000 0.988 266 E CA 0.973 57.351 56.400 -0.037 0.000 0.804 266 E CB 0.047 29.727 29.700 -0.034 0.000 0.745 266 E HN 0.188 nan 8.360 nan 0.000 0.458 267 R N 0.627 121.102 120.500 -0.043 0.000 2.105 267 R HA -0.180 4.160 4.340 0.001 0.000 0.239 267 R C 2.169 178.449 176.300 -0.033 0.000 1.135 267 R CA 1.550 57.624 56.100 -0.042 0.000 0.967 267 R CB -0.389 29.873 30.300 -0.063 0.000 0.861 267 R HN 0.258 nan 8.270 nan 0.000 0.442 268 L N 0.645 121.836 121.223 -0.053 0.000 2.044 268 L HA -0.091 4.250 4.340 0.001 0.000 0.205 268 L C 2.575 179.519 176.870 0.124 0.000 1.075 268 L CA 0.939 55.761 54.840 -0.030 0.000 0.747 268 L CB -0.372 41.598 42.059 -0.148 0.000 0.903 268 L HN 0.172 nan 8.230 nan 0.000 0.435 269 L N -0.334 120.926 121.223 0.062 0.000 2.131 269 L HA -0.148 4.192 4.340 0.001 0.000 0.210 269 L C 2.527 179.431 176.870 0.056 0.000 1.092 269 L CA 1.405 56.288 54.840 0.072 0.000 0.759 269 L CB -0.538 41.536 42.059 0.024 0.000 0.903 269 L HN 0.387 nan 8.230 nan 0.000 0.435 270 S N -2.072 113.651 115.700 0.038 0.000 2.593 270 S HA 0.062 4.532 4.470 0.001 0.000 0.217 270 S C 0.999 175.617 174.600 0.029 0.000 0.966 270 S CA -0.139 58.074 58.200 0.021 0.000 0.914 270 S CB -0.120 63.083 63.200 0.005 0.000 0.776 270 S HN 0.379 nan 8.310 nan 0.000 0.523 271 N N 1.129 119.870 118.700 0.069 0.000 2.467 271 N HA 0.295 5.035 4.740 0.001 0.000 0.278 271 N C 0.739 176.279 175.510 0.051 0.000 1.306 271 N CA 0.522 53.617 53.050 0.075 0.000 0.905 271 N CB 0.939 39.483 38.487 0.095 0.000 1.236 271 N HN 0.599 nan 8.380 nan 0.000 0.509 272 G N 0.142 108.926 108.800 -0.027 0.000 2.176 272 G HA2 -0.224 3.736 3.960 0.001 0.000 0.232 272 G HA3 -0.224 3.736 3.960 0.001 0.000 0.232 272 G C -0.470 174.220 174.900 -0.350 0.000 0.986 272 G CA -0.494 44.481 45.100 -0.207 0.000 0.643 272 G HN 0.287 nan 8.290 nan 0.000 0.522 273 W N 0.714 121.995 121.300 -0.032 0.000 2.376 273 W HA 0.699 5.360 4.660 0.001 0.000 0.322 273 W C 1.232 177.741 176.519 -0.016 0.000 1.160 273 W CA -0.495 56.840 57.345 -0.017 0.000 1.218 273 W CB 0.868 30.313 29.460 -0.025 0.000 1.205 273 W HN 0.122 nan 8.180 nan 0.000 0.559 274 E N 0.357 120.677 120.200 0.200 0.000 2.170 274 E HA -0.043 4.307 4.350 0.001 0.000 0.191 274 E C 0.748 177.410 176.600 0.103 0.000 0.981 274 E CA 0.889 57.354 56.400 0.108 0.000 0.830 274 E CB 0.288 30.034 29.700 0.077 0.000 0.775 274 E HN 0.417 nan 8.360 nan 0.000 0.470 275 T N -1.926 112.710 114.554 0.137 0.000 2.916 275 T HA 0.771 5.121 4.350 0.001 0.000 0.292 275 T C -0.858 173.841 174.700 -0.002 0.000 1.055 275 T CA -0.953 61.178 62.100 0.052 0.000 1.009 275 T CB 2.254 71.148 68.868 0.045 0.000 1.118 275 T HN 0.002 nan 8.240 nan 0.000 0.497 276 A N 1.497 124.252 122.820 -0.108 0.000 2.456 276 A HA 0.729 5.049 4.320 0.001 0.000 0.288 276 A C -0.502 176.872 177.584 -0.350 0.000 1.042 276 A CA -0.779 51.130 52.037 -0.212 0.000 0.738 276 A CB 1.470 20.390 19.000 -0.135 0.000 1.266 276 A HN 0.858 nan 8.150 nan 0.000 0.407 277 S N 0.196 115.502 115.700 -0.658 0.000 2.536 277 S HA 0.936 5.407 4.470 0.001 0.000 0.298 277 S C -0.283 173.845 174.600 -0.785 0.000 1.083 277 S CA -0.043 57.635 58.200 -0.869 0.000 0.995 277 S CB 1.869 64.124 63.200 -1.576 0.000 1.058 277 S HN 1.937 nan 8.310 nan 0.000 0.488 278 A N 1.307 123.867 122.820 -0.434 0.000 2.574 278 A HA 0.853 5.173 4.320 0.001 0.000 0.297 278 A C -1.536 176.047 177.584 -0.002 0.000 1.062 278 A CA -0.719 51.222 52.037 -0.160 0.000 0.686 278 A CB 1.595 20.526 19.000 -0.115 0.000 1.285 278 A HN 0.806 nan 8.150 nan 0.000 0.403 279 V N 2.096 122.068 119.914 0.097 0.000 2.808 279 V HA 0.602 4.722 4.120 0.001 0.000 0.308 279 V C -1.359 174.748 176.094 0.022 0.000 1.099 279 V CA -0.474 61.875 62.300 0.081 0.000 0.920 279 V CB 2.107 33.987 31.823 0.095 0.000 1.014 279 V HN 1.214 nan 8.190 nan 0.000 0.425 280 D N 5.750 126.153 120.400 0.004 0.000 2.344 280 D HA 0.173 4.813 4.640 0.001 0.000 0.244 280 D C 0.927 177.237 176.300 0.017 0.000 1.134 280 D CA -0.508 53.490 54.000 -0.004 0.000 0.930 280 D CB 0.792 41.575 40.800 -0.030 0.000 1.175 280 D HN 0.323 nan 8.370 nan 0.000 0.437 281 M N 0.629 120.262 119.600 0.055 0.000 2.374 281 M HA -0.022 4.458 4.480 0.001 0.000 0.264 281 M C 1.689 178.050 176.300 0.101 0.000 1.067 281 M CA 0.936 56.286 55.300 0.084 0.000 1.103 281 M CB -1.021 31.667 32.600 0.147 0.000 1.402 281 M HN 0.607 nan 8.290 nan 0.000 0.444 282 M N 0.629 120.276 119.600 0.077 0.000 2.132 282 M HA -0.167 4.313 4.480 0.001 0.000 0.263 282 M C 2.035 178.418 176.300 0.138 0.000 1.065 282 M CA 1.764 57.120 55.300 0.093 0.000 1.122 282 M CB -0.421 32.203 32.600 0.040 0.000 1.365 282 M HN 0.358 nan 8.290 nan 0.000 0.411 283 E N -0.354 119.902 120.200 0.094 0.000 2.077 283 E HA -0.239 4.112 4.350 0.001 0.000 0.193 283 E C 2.085 178.763 176.600 0.130 0.000 0.989 283 E CA 1.502 57.969 56.400 0.112 0.000 0.800 283 E CB -0.377 29.385 29.700 0.103 0.000 0.746 283 E HN 0.595 nan 8.360 nan 0.000 0.452 284 L N 0.099 121.341 121.223 0.033 0.000 2.012 284 L HA -0.227 4.113 4.340 0.001 0.000 0.210 284 L C 2.464 179.419 176.870 0.143 0.000 1.073 284 L CA 1.852 56.669 54.840 -0.037 0.000 0.748 284 L CB -0.431 41.486 42.059 -0.237 0.000 0.891 284 L HN 0.291 nan 8.230 nan 0.000 0.431 285 Y N 0.674 121.008 120.300 0.056 0.000 2.145 285 Y HA -0.287 4.264 4.550 0.001 0.000 0.286 285 Y C 2.393 178.350 175.900 0.095 0.000 1.145 285 Y CA 2.039 60.196 58.100 0.095 0.000 1.148 285 Y CB -0.215 38.303 38.460 0.097 0.000 0.981 285 Y HN 0.323 nan 8.280 nan 0.000 0.507 286 N N 0.379 119.228 118.700 0.248 0.000 2.348 286 N HA -0.141 4.600 4.740 0.001 0.000 0.185 286 N C 1.374 176.935 175.510 0.084 0.000 1.019 286 N CA 1.257 54.395 53.050 0.147 0.000 0.880 286 N CB -0.274 38.305 38.487 0.154 0.000 0.965 286 N HN 0.470 nan 8.380 nan 0.000 0.437 287 R N -0.048 120.523 120.500 0.118 0.000 2.317 287 R HA 0.209 4.550 4.340 0.001 0.000 0.208 287 R C 0.238 176.588 176.300 0.083 0.000 0.914 287 R CA -0.182 55.996 56.100 0.129 0.000 1.060 287 R CB 0.192 30.640 30.300 0.247 0.000 1.015 287 R HN 0.144 nan 8.270 nan 0.000 0.498 288 L N 2.622 123.851 121.223 0.009 0.000 2.483 288 L HA 0.098 4.438 4.340 0.001 0.000 0.276 288 L C -1.895 174.948 176.870 -0.046 0.000 1.213 288 L CA -1.733 53.080 54.840 -0.045 0.000 0.843 288 L CB 0.001 41.953 42.059 -0.178 0.000 1.107 288 L HN -0.206 nan 8.230 nan 0.000 0.487 289 P HA -0.006 nan 4.420 nan 0.000 0.265 289 P C 0.079 177.349 177.300 -0.050 0.000 1.193 289 P CA -0.275 62.812 63.100 -0.022 0.000 0.765 289 P CB 0.544 32.240 31.700 -0.006 0.000 0.823 290 R N 4.618 125.096 120.500 -0.037 0.000 2.103 290 R HA -0.216 4.125 4.340 0.001 0.000 0.242 290 R C 1.874 178.145 176.300 -0.048 0.000 1.142 290 R CA 2.442 58.517 56.100 -0.041 0.000 0.960 290 R CB -1.529 28.759 30.300 -0.021 0.000 0.858 290 R HN 0.520 nan 8.270 nan 0.000 0.439 291 A N 0.442 123.239 122.820 -0.038 0.000 1.933 291 A HA -0.127 4.193 4.320 0.001 0.000 0.218 291 A C 2.065 179.614 177.584 -0.059 0.000 1.175 291 A CA 1.634 53.648 52.037 -0.039 0.000 0.628 291 A CB -0.479 18.506 19.000 -0.025 0.000 0.814 291 A HN 0.385 nan 8.150 nan 0.000 0.444 292 E N -0.165 119.994 120.200 -0.067 0.000 2.072 292 E HA -0.083 4.268 4.350 0.001 0.000 0.190 292 E C 2.242 178.746 176.600 -0.160 0.000 0.982 292 E CA 1.198 57.540 56.400 -0.097 0.000 0.803 292 E CB -0.429 29.231 29.700 -0.068 0.000 0.755 292 E HN 0.362 nan 8.360 nan 0.000 0.453 293 V N 1.822 121.635 119.914 -0.168 0.000 2.332 293 V HA -0.289 3.831 4.120 0.001 0.000 0.248 293 V C 2.613 178.642 176.094 -0.109 0.000 1.055 293 V CA 2.110 64.292 62.300 -0.197 0.000 1.038 293 V CB -0.875 30.828 31.823 -0.201 0.000 0.651 293 V HN 0.323 nan 8.190 nan 0.000 0.450 294 S N 0.457 116.108 115.700 -0.082 0.000 2.368 294 S HA -0.271 4.200 4.470 0.001 0.000 0.224 294 S C 2.103 176.655 174.600 -0.080 0.000 1.029 294 S CA 1.577 59.742 58.200 -0.058 0.000 0.988 294 S CB -0.547 62.629 63.200 -0.039 0.000 0.838 294 S HN 0.564 nan 8.310 nan 0.000 0.462 295 R N 0.694 121.129 120.500 -0.108 0.000 2.080 295 R HA -0.078 4.262 4.340 0.001 0.000 0.236 295 R C 2.146 178.322 176.300 -0.207 0.000 1.137 295 R CA 1.842 57.859 56.100 -0.139 0.000 0.943 295 R CB -0.461 29.757 30.300 -0.138 0.000 0.846 295 R HN 0.390 nan 8.270 nan 0.000 0.431 296 I N 1.465 121.883 120.570 -0.254 0.000 2.163 296 I HA -0.256 3.914 4.170 0.001 0.000 0.243 296 I C 2.021 178.040 176.117 -0.164 0.000 1.085 296 I CA 1.629 62.748 61.300 -0.301 0.000 1.347 296 I CB -1.224 36.615 38.000 -0.268 0.000 1.044 296 I HN 0.302 nan 8.210 nan 0.000 0.408 297 E N 0.363 120.521 120.200 -0.069 0.000 2.338 297 E HA -0.150 4.200 4.350 0.001 0.000 0.197 297 E C 2.077 178.659 176.600 -0.031 0.000 1.007 297 E CA 1.201 57.587 56.400 -0.024 0.000 0.849 297 E CB 0.002 29.697 29.700 -0.008 0.000 0.774 297 E HN 0.517 nan 8.360 nan 0.000 0.506 298 S N -0.363 115.297 115.700 -0.066 0.000 2.558 298 S HA 0.053 4.523 4.470 0.001 0.000 0.217 298 S C 1.729 176.284 174.600 -0.074 0.000 0.975 298 S CA 0.029 58.203 58.200 -0.043 0.000 0.912 298 S CB -0.016 63.151 63.200 -0.055 0.000 0.776 298 S HN 0.159 nan 8.310 nan 0.000 0.526 299 L N 0.281 121.408 121.223 -0.159 0.000 2.127 299 L HA 0.335 4.675 4.340 0.001 0.000 0.203 299 L C 0.800 177.628 176.870 -0.069 0.000 1.080 299 L CA 0.759 55.472 54.840 -0.212 0.000 0.768 299 L CB -0.171 41.561 42.059 -0.545 0.000 0.924 299 L HN 0.328 nan 8.230 nan 0.000 0.444 300 E N -1.018 119.188 120.200 0.011 0.000 2.340 300 E HA 0.307 4.657 4.350 0.001 0.000 0.273 300 E C -1.638 175.053 176.600 0.152 0.000 0.891 300 E CA -0.710 55.761 56.400 0.119 0.000 0.757 300 E CB 2.749 32.562 29.700 0.189 0.000 1.231 300 E HN -0.146 nan 8.360 nan 0.000 0.439 301 F N 2.386 122.362 119.950 0.044 0.000 2.404 301 F HA 0.450 4.977 4.527 -0.000 0.000 0.339 301 F C -1.159 174.672 175.800 0.052 0.000 1.105 301 F CA -0.719 57.305 58.000 0.039 0.000 1.087 301 F CB 0.625 39.640 39.000 0.026 0.000 1.143 301 F HN 0.246 nan 8.300 nan 0.000 0.491 302 L N 5.708 126.597 121.223 -0.556 0.000 2.381 302 L HA 0.350 4.691 4.340 0.001 0.000 0.274 302 L C -0.205 176.401 176.870 -0.441 0.000 0.988 302 L CA -0.313 54.344 54.840 -0.306 0.000 0.824 302 L CB 1.582 43.533 42.059 -0.179 0.000 1.263 302 L HN 0.729 nan 8.230 nan 0.000 0.410 303 D N 0.999 121.336 120.400 -0.105 0.000 2.323 303 D HA -0.015 4.625 4.640 0.001 0.000 0.218 303 D C 0.135 176.426 176.300 -0.015 0.000 0.973 303 D CA 0.299 54.296 54.000 -0.004 0.000 0.890 303 D CB -0.006 40.890 40.800 0.161 0.000 1.011 303 D HN 0.475 nan 8.370 nan 0.000 0.499 304 E N 1.443 121.639 120.200 -0.007 0.000 1.963 304 E HA 0.073 4.423 4.350 0.001 0.000 0.274 304 E C 0.389 176.968 176.600 -0.035 0.000 1.061 304 E CA -0.344 56.051 56.400 -0.009 0.000 0.847 304 E CB 1.085 30.792 29.700 0.011 0.000 1.083 304 E HN 0.011 nan 8.360 nan 0.000 0.402 305 M N 1.972 121.546 119.600 -0.043 0.000 2.394 305 M HA -0.065 4.415 4.480 0.001 0.000 0.264 305 M C 1.690 177.954 176.300 -0.060 0.000 1.073 305 M CA 1.084 56.351 55.300 -0.055 0.000 1.111 305 M CB -0.845 31.728 32.600 -0.044 0.000 1.401 305 M HN 0.499 nan 8.290 nan 0.000 0.448 306 E N 0.950 121.119 120.200 -0.052 0.000 2.150 306 E HA -0.086 4.264 4.350 0.001 0.000 0.193 306 E C 1.979 178.508 176.600 -0.118 0.000 0.985 306 E CA 0.874 57.230 56.400 -0.073 0.000 0.814 306 E CB -0.215 29.454 29.700 -0.050 0.000 0.752 306 E HN 0.445 nan 8.360 nan 0.000 0.466 307 L N -0.163 121.009 121.223 -0.086 0.000 2.027 307 L HA -0.105 4.235 4.340 0.001 0.000 0.206 307 L C 2.304 179.109 176.870 -0.108 0.000 1.074 307 L CA 1.195 55.980 54.840 -0.092 0.000 0.745 307 L CB -0.362 41.694 42.059 -0.004 0.000 0.898 307 L HN 0.325 nan 8.230 nan 0.000 0.433 308 L N 0.536 121.710 121.223 -0.082 0.000 1.989 308 L HA -0.283 4.057 4.340 0.001 0.000 0.211 308 L C 2.414 179.211 176.870 -0.121 0.000 1.071 308 L CA 2.222 57.003 54.840 -0.099 0.000 0.749 308 L CB -0.505 41.478 42.059 -0.126 0.000 0.890 308 L HN 0.293 nan 8.230 nan 0.000 0.431 309 E N -0.845 119.282 120.200 -0.121 0.000 2.049 309 E HA -0.326 4.024 4.350 0.001 0.000 0.198 309 E C 2.253 178.783 176.600 -0.117 0.000 1.007 309 E CA 1.832 58.170 56.400 -0.103 0.000 0.809 309 E CB -0.285 29.365 29.700 -0.083 0.000 0.749 309 E HN 0.553 nan 8.360 nan 0.000 0.450 310 Q N -0.141 119.518 119.800 -0.235 0.000 2.079 310 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 310 Q C 2.159 178.003 176.000 -0.260 0.000 0.974 310 Q CA 1.465 57.016 55.803 -0.421 0.000 0.840 310 Q CB -0.164 27.961 28.738 -1.021 0.000 0.898 310 Q HN 0.414 nan 8.270 nan 0.000 0.430 311 L N -0.901 120.229 121.223 -0.156 0.000 2.056 311 L HA -0.151 4.189 4.340 0.001 0.000 0.207 311 L C 2.262 179.297 176.870 0.275 0.000 1.078 311 L CA 0.800 55.750 54.840 0.183 0.000 0.749 311 L CB -0.403 41.773 42.059 0.195 0.000 0.901 311 L HN 0.326 nan 8.230 nan 0.000 0.433 312 M N -0.647 119.023 119.600 0.116 0.000 2.213 312 M HA -0.146 4.334 4.480 0.001 0.000 0.263 312 M C 2.085 178.450 176.300 0.108 0.000 1.062 312 M CA 1.468 56.830 55.300 0.103 0.000 1.105 312 M CB -0.892 31.699 32.600 -0.015 0.000 1.385 312 M HN 0.204 nan 8.290 nan 0.000 0.417 313 R N -0.643 119.898 120.500 0.068 0.000 2.323 313 R HA -0.033 4.308 4.340 0.001 0.000 0.198 313 R C 0.444 176.642 176.300 -0.171 0.000 0.988 313 R CA 0.717 56.795 56.100 -0.036 0.000 1.041 313 R CB -0.539 29.714 30.300 -0.078 0.000 0.926 313 R HN 0.528 nan 8.270 nan 0.000 0.476 314 H N -1.721 117.353 119.070 0.007 0.000 2.528 314 H HA 0.255 4.811 4.556 0.000 0.000 0.282 314 H C -0.868 174.227 175.328 -0.387 0.000 1.097 314 H CA -0.008 55.970 56.048 -0.116 0.000 1.121 314 H CB 0.246 29.988 29.762 -0.035 0.000 1.590 314 H HN -0.011 nan 8.280 nan 0.000 0.553 315 Y N -0.215 120.067 120.300 -0.029 0.000 2.512 315 Y HA 0.455 5.005 4.550 0.000 0.000 0.348 315 Y C -0.066 175.710 175.900 -0.207 0.000 0.990 315 Y CA -1.409 56.577 58.100 -0.189 0.000 1.033 315 Y CB 1.510 39.857 38.460 -0.189 0.000 1.259 315 Y HN 0.173 nan 8.280 nan 0.000 0.461 316 C N 1.535 120.729 119.300 -0.176 0.000 2.889 316 C HA 0.874 5.334 4.460 0.001 0.000 0.307 316 C C -1.422 173.519 174.990 -0.081 0.000 1.251 316 C CA -1.179 57.779 59.018 -0.100 0.000 1.593 316 C CB 1.064 28.750 27.740 -0.090 0.000 2.104 316 C HN 0.835 nan 8.230 nan 0.000 0.476 317 L N 2.404 123.675 121.223 0.079 0.000 2.319 317 L HA 0.764 5.104 4.340 0.001 0.000 0.281 317 L C -0.473 176.583 176.870 0.311 0.000 1.005 317 L CA 0.036 54.998 54.840 0.203 0.000 0.828 317 L CB 0.584 42.743 42.059 0.166 0.000 1.227 317 L HN 1.055 nan 8.230 nan 0.000 0.415 318 C N 3.897 123.369 119.300 0.287 0.000 2.561 318 C HA 0.870 5.330 4.460 0.001 0.000 0.319 318 C C -0.993 174.239 174.990 0.404 0.000 1.198 318 C CA -0.871 58.296 59.018 0.248 0.000 1.665 318 C CB 0.578 28.342 27.740 0.039 0.000 2.258 318 C HN 0.985 nan 8.230 nan 0.000 0.493 319 W N 0.565 121.855 121.300 -0.017 0.000 3.217 319 W HA 0.788 5.448 4.660 0.000 0.000 0.323 319 W C -0.908 175.574 176.519 -0.062 0.000 1.216 319 W CA -0.776 56.544 57.345 -0.042 0.000 1.194 319 W CB 0.898 30.348 29.460 -0.017 0.000 1.397 319 W HN 0.904 nan 8.180 nan 0.000 0.537 320 A N 2.086 124.889 122.820 -0.028 0.000 2.475 320 A HA 0.922 5.243 4.320 0.001 0.000 0.301 320 A C -0.482 177.162 177.584 0.101 0.000 1.059 320 A CA -0.372 51.606 52.037 -0.099 0.000 0.710 320 A CB 1.713 20.493 19.000 -0.366 0.000 1.288 320 A HN 1.123 nan 8.150 nan 0.000 0.408 321 T N -0.990 113.752 114.554 0.313 0.000 2.901 321 T HA 0.839 5.189 4.350 0.001 0.000 0.293 321 T C -0.864 174.139 174.700 0.504 0.000 1.084 321 T CA -0.747 61.623 62.100 0.449 0.000 1.008 321 T CB 1.753 70.806 68.868 0.307 0.000 1.170 321 T HN 1.115 nan 8.240 nan 0.000 0.509 322 K N -0.372 120.256 120.400 0.381 0.000 2.542 322 K HA 0.610 4.930 4.320 0.001 0.000 0.259 322 K C 0.530 177.196 176.600 0.110 0.000 0.932 322 K CA -0.764 55.617 56.287 0.155 0.000 0.820 322 K CB 1.226 33.693 32.500 -0.056 0.000 1.345 322 K HN 1.420 nan 8.250 nan 0.000 0.432 323 G N 1.267 110.106 108.800 0.065 0.000 2.233 323 G HA2 -0.281 3.680 3.960 0.001 0.000 0.270 323 G HA3 -0.281 3.680 3.960 0.001 0.000 0.270 323 G C 0.570 175.514 174.900 0.073 0.000 1.011 323 G CA 0.427 45.558 45.100 0.053 0.000 0.762 323 G HN 0.998 nan 8.290 nan 0.000 0.511 324 G N -0.596 108.262 108.800 0.097 0.000 3.284 324 G HA2 0.202 4.163 3.960 0.001 0.000 0.236 324 G HA3 0.202 4.163 3.960 0.001 0.000 0.236 324 G C 1.240 176.180 174.900 0.066 0.000 1.158 324 G CA 0.753 45.911 45.100 0.097 0.000 0.774 324 G HN 0.388 nan 8.290 nan 0.000 0.545 325 N N 1.717 120.448 118.700 0.053 0.000 2.166 325 N HA -0.122 4.618 4.740 0.001 0.000 0.186 325 N C 2.227 177.754 175.510 0.028 0.000 1.019 325 N CA 1.307 54.381 53.050 0.040 0.000 0.856 325 N CB -0.155 38.351 38.487 0.032 0.000 0.993 325 N HN 0.634 nan 8.380 nan 0.000 0.426 326 E N 1.257 121.472 120.200 0.023 0.000 2.153 326 E HA -0.147 4.203 4.350 0.001 0.000 0.194 326 E C 1.714 178.320 176.600 0.010 0.000 0.988 326 E CA 0.871 57.279 56.400 0.014 0.000 0.811 326 E CB -0.403 29.304 29.700 0.012 0.000 0.746 326 E HN 0.368 nan 8.360 nan 0.000 0.466 327 L N -0.111 121.118 121.223 0.011 0.000 2.375 327 L HA 0.191 4.531 4.340 0.001 0.000 0.215 327 L C 1.457 178.328 176.870 0.001 0.000 1.108 327 L CA 0.507 55.343 54.840 -0.006 0.000 0.830 327 L CB -0.072 41.973 42.059 -0.023 0.000 0.959 327 L HN 0.392 nan 8.230 nan 0.000 0.457 328 G N 0.232 109.046 108.800 0.024 0.000 2.212 328 G HA2 -0.252 3.708 3.960 0.001 0.000 0.255 328 G HA3 -0.252 3.708 3.960 0.001 0.000 0.255 328 G C 0.730 175.667 174.900 0.061 0.000 1.062 328 G CA 0.178 45.300 45.100 0.037 0.000 0.815 328 G HN 0.253 nan 8.290 nan 0.000 0.497 329 L N -0.276 120.999 121.223 0.087 0.000 2.083 329 L HA -0.091 4.249 4.340 0.001 0.000 0.209 329 L C 2.978 179.956 176.870 0.180 0.000 1.083 329 L CA 2.202 57.131 54.840 0.149 0.000 0.752 329 L CB -0.412 41.767 42.059 0.200 0.000 0.899 329 L HN 0.668 nan 8.230 nan 0.000 0.433 330 K N 0.302 120.790 120.400 0.146 0.000 2.360 330 K HA -0.164 4.157 4.320 0.001 0.000 0.201 330 K C 1.349 178.036 176.600 0.145 0.000 1.046 330 K CA 1.268 57.641 56.287 0.143 0.000 0.945 330 K CB -0.143 32.416 32.500 0.099 0.000 0.750 330 K HN 0.373 nan 8.250 nan 0.000 0.464 331 E N 0.858 121.132 120.200 0.123 0.000 2.442 331 E HA 0.100 4.450 4.350 0.001 0.000 0.195 331 E C 0.029 176.705 176.600 0.126 0.000 1.030 331 E CA -0.176 56.287 56.400 0.104 0.000 0.869 331 E CB 0.073 29.810 29.700 0.061 0.000 0.857 331 E HN 0.311 nan 8.360 nan 0.000 0.505 332 I N 1.430 122.100 120.570 0.167 0.000 2.683 332 I HA -0.043 4.128 4.170 0.001 0.000 0.286 332 I C 0.526 176.752 176.117 0.182 0.000 1.175 332 I CA 0.719 62.098 61.300 0.132 0.000 1.429 332 I CB 0.791 38.872 38.000 0.136 0.000 1.371 332 I HN -0.087 nan 8.210 nan 0.000 0.569 333 T N 4.748 119.293 114.554 -0.015 0.000 2.841 333 T HA 0.465 4.816 4.350 0.001 0.000 0.296 333 T C -0.601 173.901 174.700 -0.330 0.000 1.166 333 T CA -0.563 61.469 62.100 -0.113 0.000 1.007 333 T CB 0.880 69.733 68.868 -0.026 0.000 1.253 333 T HN 0.355 nan 8.240 nan 0.000 0.511 334 Y N 0.000 120.084 120.300 -0.360 0.000 2.660 334 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 334 Y CA 0.000 57.907 58.100 -0.322 0.000 1.940 334 Y CB 0.000 38.269 38.460 -0.318 0.000 1.050 334 Y HN 0.000 nan 8.280 nan 0.000 0.758