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 1kif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 R N 0.951 121.467 120.500 0.026 0.000 2.298 2 R HA 0.697 5.037 4.340 -0.000 0.000 0.310 2 R C -1.206 175.106 176.300 0.020 0.000 1.068 2 R CA -0.353 55.757 56.100 0.017 0.000 0.957 2 R CB 1.027 31.330 30.300 0.004 0.000 1.003 2 R HN 0.389 nan 8.270 nan 0.000 0.454 3 V N 3.584 123.496 119.914 -0.003 0.000 2.789 3 V HA 0.471 4.590 4.120 -0.000 0.000 0.311 3 V C -0.689 175.349 176.094 -0.094 0.000 1.073 3 V CA -0.816 61.471 62.300 -0.022 0.000 0.921 3 V CB 2.421 34.216 31.823 -0.047 0.000 1.009 3 V HN 0.409 nan 8.190 nan 0.000 0.426 4 V N 4.187 124.030 119.914 -0.118 0.000 2.623 4 V HA 0.499 4.618 4.120 -0.000 0.000 0.304 4 V C -0.598 175.407 176.094 -0.149 0.000 1.054 4 V CA -0.579 61.589 62.300 -0.220 0.000 0.882 4 V CB 2.242 33.890 31.823 -0.291 0.000 1.002 4 V HN 0.612 nan 8.190 nan 0.000 0.424 5 V N 6.022 125.841 119.914 -0.159 0.000 2.427 5 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 5 V C -0.159 175.923 176.094 -0.020 0.000 1.034 5 V CA -0.441 61.819 62.300 -0.067 0.000 0.893 5 V CB 1.832 33.613 31.823 -0.069 0.000 0.982 5 V HN 0.680 nan 8.190 nan 0.000 0.452 6 I N 4.310 124.918 120.570 0.064 0.000 2.354 6 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 6 I C 0.538 176.732 176.117 0.129 0.000 1.007 6 I CA -0.065 61.308 61.300 0.121 0.000 1.167 6 I CB 1.367 39.464 38.000 0.160 0.000 1.320 6 I HN 0.869 nan 8.210 nan 0.000 0.458 7 G N 4.277 113.149 108.800 0.120 0.000 2.521 7 G HA2 0.289 4.248 3.960 -0.000 0.000 0.589 7 G HA3 0.289 4.248 3.960 -0.000 0.000 0.589 7 G C -0.681 174.307 174.900 0.146 0.000 1.501 7 G CA -0.221 44.955 45.100 0.127 0.000 0.887 7 G HN 0.802 nan 8.290 nan 0.000 0.654 8 A N 0.680 123.592 122.820 0.153 0.000 2.594 8 A HA 0.799 5.119 4.320 -0.000 0.000 0.292 8 A C 1.123 178.829 177.584 0.204 0.000 1.026 8 A CA 1.140 53.330 52.037 0.255 0.000 0.983 8 A CB -0.019 19.256 19.000 0.457 0.000 1.233 8 A HN 2.096 nan 8.150 nan 0.000 0.519 9 G N -1.329 107.567 108.800 0.159 0.000 2.525 9 G HA2 0.376 4.336 3.960 -0.000 0.000 0.287 9 G HA3 0.376 4.336 3.960 -0.000 0.000 0.287 9 G C 1.105 176.059 174.900 0.090 0.000 1.350 9 G CA 0.390 45.570 45.100 0.133 0.000 1.039 9 G HN 0.517 nan 8.290 nan 0.000 0.513 10 V N -0.059 119.886 119.914 0.052 0.000 2.490 10 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 10 V C 2.521 178.636 176.094 0.034 0.000 1.061 10 V CA 1.422 63.725 62.300 0.005 0.000 1.064 10 V CB -0.548 31.252 31.823 -0.038 0.000 0.670 10 V HN 0.521 nan 8.190 nan 0.000 0.461 11 I N 0.947 121.541 120.570 0.039 0.000 2.163 11 I HA -0.067 4.103 4.170 -0.000 0.000 0.240 11 I C 2.735 178.896 176.117 0.074 0.000 1.081 11 I CA 1.775 63.098 61.300 0.039 0.000 1.353 11 I CB -2.153 35.865 38.000 0.029 0.000 1.054 11 I HN 0.399 nan 8.210 nan 0.000 0.407 12 G N 1.499 110.357 108.800 0.097 0.000 2.433 12 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.216 12 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.216 12 G C 1.817 176.760 174.900 0.073 0.000 1.186 12 G CA 0.501 45.655 45.100 0.090 0.000 0.779 12 G HN 0.299 nan 8.290 nan 0.000 0.543 13 L N 1.484 122.762 121.223 0.092 0.000 2.046 13 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 13 L C 3.354 180.273 176.870 0.082 0.000 1.077 13 L CA 1.645 56.535 54.840 0.084 0.000 0.747 13 L CB -0.687 41.421 42.059 0.082 0.000 0.896 13 L HN 0.442 nan 8.230 nan 0.000 0.432 14 S N -1.410 114.364 115.700 0.123 0.000 2.383 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 14 S C 1.945 176.626 174.600 0.136 0.000 1.026 14 S CA 1.595 59.953 58.200 0.263 0.000 0.981 14 S CB -0.808 62.702 63.200 0.517 0.000 0.818 14 S HN 0.334 nan 8.310 nan 0.000 0.472 15 T N 2.776 117.355 114.554 0.042 0.000 2.708 15 T HA 0.075 4.425 4.350 -0.000 0.000 0.266 15 T C 2.249 176.917 174.700 -0.053 0.000 1.037 15 T CA 1.398 63.466 62.100 -0.054 0.000 1.146 15 T CB -0.852 67.987 68.868 -0.048 0.000 0.865 15 T HN 0.621 nan 8.240 nan 0.000 0.435 16 A N 1.263 124.067 122.820 -0.027 0.000 1.883 16 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 16 A C 2.249 179.833 177.584 -0.001 0.000 1.186 16 A CA 1.433 53.441 52.037 -0.048 0.000 0.624 16 A CB -0.863 18.098 19.000 -0.065 0.000 0.822 16 A HN 0.409 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.710 121.223 0.039 0.000 2.056 17 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 17 L C 2.582 179.532 176.870 0.133 0.000 1.078 17 L CA 2.135 57.024 54.840 0.081 0.000 0.749 17 L CB -0.893 41.254 42.059 0.147 0.000 0.901 17 L HN 0.533 nan 8.230 nan 0.000 0.433 18 C N -0.410 118.943 119.300 0.089 0.000 2.413 18 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 18 C C 2.735 177.718 174.990 -0.012 0.000 1.236 18 C CA 1.217 60.228 59.018 -0.012 0.000 1.735 18 C CB -0.892 26.648 27.740 -0.334 0.000 2.031 18 C HN 0.601 nan 8.230 nan 0.000 0.474 19 I N -0.464 120.094 120.570 -0.020 0.000 2.202 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 19 I C 2.736 178.925 176.117 0.119 0.000 1.091 19 I CA 1.732 63.049 61.300 0.029 0.000 1.368 19 I CB -0.870 37.016 38.000 -0.189 0.000 1.058 19 I HN 0.535 nan 8.210 nan 0.000 0.410 20 H N 1.296 120.367 119.070 0.003 0.000 2.353 20 H HA -0.220 4.336 4.556 -0.000 0.000 0.300 20 H C 2.013 177.381 175.328 0.067 0.000 1.090 20 H CA 1.997 58.078 56.048 0.054 0.000 1.327 20 H CB 0.061 29.828 29.762 0.009 0.000 1.383 20 H HN 0.400 nan 8.280 nan 0.000 0.508 21 E N 0.306 120.665 120.200 0.265 0.000 2.085 21 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 21 E C 2.436 179.059 176.600 0.037 0.000 0.994 21 E CA 0.995 57.511 56.400 0.193 0.000 0.801 21 E CB 0.123 29.938 29.700 0.190 0.000 0.743 21 E HN 0.473 nan 8.360 nan 0.000 0.453 22 R N -1.180 119.262 120.500 -0.097 0.000 2.093 22 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 22 R C 1.647 177.650 176.300 -0.494 0.000 1.101 22 R CA 1.152 57.029 56.100 -0.370 0.000 0.979 22 R CB 0.029 29.941 30.300 -0.645 0.000 0.877 22 R HN 0.293 nan 8.270 nan 0.000 0.441 23 Y N -1.364 118.965 120.300 0.049 0.000 2.458 23 Y HA 0.067 4.616 4.550 -0.000 0.000 0.254 23 Y C 2.169 178.059 175.900 -0.016 0.000 1.120 23 Y CA -0.021 58.111 58.100 0.053 0.000 1.282 23 Y CB -0.345 38.219 38.460 0.174 0.000 1.109 23 Y HN 0.148 nan 8.280 nan 0.000 0.526 24 H N 0.828 119.824 119.070 -0.123 0.000 2.426 24 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 24 H C 2.003 177.293 175.328 -0.063 0.000 1.107 24 H CA 1.845 57.765 56.048 -0.213 0.000 1.298 24 H CB 0.194 29.647 29.762 -0.515 0.000 1.377 24 H HN 0.443 nan 8.280 nan 0.000 0.519 25 S N -0.154 115.576 115.700 0.050 0.000 2.348 25 S HA -0.112 4.358 4.470 -0.000 0.000 0.221 25 S C 2.429 177.022 174.600 -0.012 0.000 1.033 25 S CA 1.440 59.660 58.200 0.034 0.000 1.010 25 S CB -0.984 62.251 63.200 0.058 0.000 0.891 25 S HN 0.178 nan 8.310 nan 0.000 0.442 26 V N 2.163 122.095 119.914 0.030 0.000 2.229 26 V HA 0.051 4.171 4.120 -0.000 0.000 0.243 26 V C 1.386 177.492 176.094 0.020 0.000 1.042 26 V CA 1.157 63.489 62.300 0.052 0.000 1.000 26 V CB -0.799 31.106 31.823 0.137 0.000 0.637 26 V HN 0.439 nan 8.190 nan 0.000 0.446 27 L N 0.874 122.117 121.223 0.033 0.000 2.313 27 L HA 0.118 4.458 4.340 -0.000 0.000 0.282 27 L C 1.396 178.206 176.870 -0.099 0.000 1.092 27 L CA 0.138 54.968 54.840 -0.016 0.000 0.831 27 L CB 0.956 43.026 42.059 0.019 0.000 1.159 27 L HN 0.363 nan 8.230 nan 0.000 0.442 28 Q N 3.562 123.309 119.800 -0.089 0.000 1.942 28 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 28 Q C -1.495 174.419 176.000 -0.143 0.000 0.987 28 Q CA 0.691 56.417 55.803 -0.127 0.000 0.844 28 Q CB -0.921 27.774 28.738 -0.071 0.000 0.911 28 Q HN 0.522 nan 8.270 nan 0.000 0.423 29 P HA 0.173 nan 4.420 nan 0.000 0.282 29 P C -1.239 176.042 177.300 -0.031 0.000 1.262 29 P CA 0.167 63.240 63.100 -0.044 0.000 0.773 29 P CB 0.811 32.500 31.700 -0.018 0.000 0.879 30 L N 3.050 124.268 121.223 -0.007 0.000 2.666 30 L HA 0.320 4.660 4.340 -0.000 0.000 0.258 30 L C -1.277 175.641 176.870 0.079 0.000 0.991 30 L CA -0.189 54.672 54.840 0.036 0.000 0.916 30 L CB 1.122 43.187 42.059 0.010 0.000 1.199 30 L HN 0.275 nan 8.230 nan 0.000 0.439 31 D N 4.639 125.077 120.400 0.064 0.000 2.443 31 D HA 0.306 4.946 4.640 -0.000 0.000 0.221 31 D C -0.955 175.369 176.300 0.039 0.000 1.097 31 D CA -0.123 53.916 54.000 0.065 0.000 0.865 31 D CB 1.364 42.197 40.800 0.053 0.000 1.034 31 D HN 0.283 nan 8.370 nan 0.000 0.511 32 V N 4.058 124.002 119.914 0.050 0.000 2.539 32 V HA 0.450 4.570 4.120 -0.000 0.000 0.292 32 V C 0.353 176.412 176.094 -0.059 0.000 1.045 32 V CA -0.465 61.824 62.300 -0.018 0.000 0.945 32 V CB 1.699 33.519 31.823 -0.005 0.000 0.993 32 V HN 0.411 nan 8.190 nan 0.000 0.464 33 K N 2.545 122.870 120.400 -0.125 0.000 2.508 33 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 33 K C -1.873 174.583 176.600 -0.241 0.000 0.949 33 K CA -0.767 55.456 56.287 -0.106 0.000 0.834 33 K CB 2.852 35.333 32.500 -0.033 0.000 1.365 33 K HN 0.370 nan 8.250 nan 0.000 0.437 34 V N 2.719 122.518 119.914 -0.193 0.000 2.531 34 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 34 V C -1.438 174.823 176.094 0.278 0.000 1.034 34 V CA -0.867 61.356 62.300 -0.129 0.000 0.865 34 V CB 1.029 32.651 31.823 -0.335 0.000 0.995 34 V HN 0.569 nan 8.190 nan 0.000 0.424 35 Y N 2.553 122.958 120.300 0.176 0.000 2.387 35 Y HA 0.880 5.430 4.550 -0.000 0.000 0.336 35 Y C 0.367 176.318 175.900 0.086 0.000 1.067 35 Y CA -1.477 56.738 58.100 0.192 0.000 1.114 35 Y CB 2.057 40.575 38.460 0.096 0.000 1.208 35 Y HN 0.784 nan 8.280 nan 0.000 0.458 36 A N 1.577 124.480 122.820 0.138 0.000 2.577 36 A HA 0.421 4.740 4.320 -0.000 0.000 0.297 36 A C -0.329 177.021 177.584 -0.390 0.000 1.060 36 A CA -0.663 51.249 52.037 -0.208 0.000 0.697 36 A CB 0.881 19.612 19.000 -0.449 0.000 1.281 36 A HN 0.667 nan 8.150 nan 0.000 0.402 37 D N 0.538 120.733 120.400 -0.341 0.000 2.350 37 D HA 0.086 4.726 4.640 -0.000 0.000 0.213 37 D C 0.321 176.395 176.300 -0.377 0.000 1.031 37 D CA 0.484 54.293 54.000 -0.318 0.000 0.861 37 D CB 0.240 40.872 40.800 -0.280 0.000 0.926 37 D HN 0.506 nan 8.370 nan 0.000 0.520 38 R N -0.394 119.818 120.500 -0.481 0.000 2.548 38 R HA 0.437 4.777 4.340 -0.000 0.000 0.280 38 R C -1.368 174.712 176.300 -0.367 0.000 1.061 38 R CA -0.665 55.247 56.100 -0.313 0.000 0.915 38 R CB 1.327 31.538 30.300 -0.148 0.000 1.210 38 R HN -0.136 nan 8.270 nan 0.000 0.442 39 F N -0.147 119.893 119.950 0.151 0.000 2.557 39 F HA 0.399 4.926 4.527 -0.000 0.000 0.336 39 F C 1.278 177.171 175.800 0.156 0.000 1.058 39 F CA -0.777 57.303 58.000 0.134 0.000 0.988 39 F CB 1.543 40.594 39.000 0.086 0.000 1.275 39 F HN 0.281 nan 8.300 nan 0.000 0.488 40 T N 2.749 117.470 114.554 0.278 0.000 2.932 40 T HA 0.112 4.462 4.350 -0.000 0.000 0.312 40 T C -1.555 173.182 174.700 0.061 0.000 1.071 40 T CA -1.078 61.083 62.100 0.101 0.000 1.128 40 T CB 0.560 69.453 68.868 0.042 0.000 0.984 40 T HN 0.392 nan 8.240 nan 0.000 0.549 41 P HA 0.146 nan 4.420 nan 0.000 0.253 41 P C 0.492 177.538 177.300 -0.423 0.000 1.281 41 P CA 0.307 63.209 63.100 -0.331 0.000 0.792 41 P CB -0.226 31.189 31.700 -0.476 0.000 1.193 42 F N 0.426 120.412 119.950 0.059 0.000 2.811 42 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 42 F C 1.799 177.643 175.800 0.073 0.000 1.151 42 F CA 0.219 58.253 58.000 0.056 0.000 1.412 42 F CB -1.035 37.986 39.000 0.035 0.000 1.113 42 F HN -0.089 nan 8.300 nan 0.000 0.579 43 T N -3.460 111.205 114.554 0.186 0.000 2.788 43 T HA 0.102 4.451 4.350 -0.000 0.000 0.280 43 T C 1.440 176.249 174.700 0.181 0.000 0.984 43 T CA -0.215 62.008 62.100 0.204 0.000 0.972 43 T CB 1.138 70.104 68.868 0.163 0.000 1.039 43 T HN 0.011 nan 8.240 nan 0.000 0.530 44 T N 0.735 115.423 114.554 0.224 0.000 2.904 44 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 44 T C 2.167 176.893 174.700 0.042 0.000 1.059 44 T CA 1.543 63.717 62.100 0.122 0.000 1.137 44 T CB -0.785 68.143 68.868 0.100 0.000 0.879 44 T HN 0.780 nan 8.240 nan 0.000 0.467 45 T N 2.318 116.909 114.554 0.061 0.000 2.737 45 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 45 T C 1.593 176.283 174.700 -0.017 0.000 1.040 45 T CA 1.211 63.324 62.100 0.021 0.000 1.142 45 T CB -0.428 68.467 68.868 0.044 0.000 0.861 45 T HN 0.417 nan 8.240 nan 0.000 0.456 46 D N 0.564 120.949 120.400 -0.024 0.000 2.309 46 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 46 D C 1.859 178.063 176.300 -0.160 0.000 0.968 46 D CA 0.599 54.544 54.000 -0.091 0.000 0.882 46 D CB 0.026 40.758 40.800 -0.114 0.000 0.918 46 D HN 0.272 nan 8.370 nan 0.000 0.503 47 V N 1.008 120.847 119.914 -0.126 0.000 3.354 47 V HA 0.080 4.199 4.120 -0.000 0.000 0.258 47 V C 1.153 177.177 176.094 -0.118 0.000 1.159 47 V CA 0.124 62.332 62.300 -0.153 0.000 1.125 47 V CB -0.218 31.551 31.823 -0.091 0.000 0.774 47 V HN 0.093 nan 8.190 nan 0.000 0.464 48 A N 0.410 123.171 122.820 -0.098 0.000 2.561 48 A HA 0.372 4.692 4.320 -0.000 0.000 0.234 48 A C 1.756 179.276 177.584 -0.106 0.000 1.055 48 A CA 0.630 52.608 52.037 -0.098 0.000 0.756 48 A CB 0.176 19.123 19.000 -0.089 0.000 0.986 48 A HN 0.577 nan 8.150 nan 0.000 0.505 49 A N 1.883 124.632 122.820 -0.118 0.000 2.131 49 A HA 0.294 4.614 4.320 -0.000 0.000 0.220 49 A C 2.132 179.634 177.584 -0.136 0.000 1.158 49 A CA 1.814 53.780 52.037 -0.118 0.000 0.665 49 A CB -0.934 17.929 19.000 -0.229 0.000 0.795 49 A HN 2.765 nan 8.150 nan 0.000 0.460 50 G N -2.604 106.111 108.800 -0.142 0.000 2.176 50 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 50 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 50 G C 0.117 174.935 174.900 -0.135 0.000 0.979 50 G CA 0.353 45.378 45.100 -0.125 0.000 0.641 50 G HN 0.915 nan 8.290 nan 0.000 0.530 51 L N 0.028 121.135 121.223 -0.193 0.000 2.395 51 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 51 L C 0.196 176.990 176.870 -0.127 0.000 1.133 51 L CA -1.283 53.433 54.840 -0.206 0.000 0.812 51 L CB 0.679 42.507 42.059 -0.385 0.000 1.125 51 L HN 0.223 nan 8.230 nan 0.000 0.452 52 W N 6.446 127.615 121.300 -0.218 0.000 2.342 52 W HA 0.524 5.184 4.660 -0.001 0.000 0.310 52 W C -0.672 175.691 176.519 -0.260 0.000 1.128 52 W CA -0.165 57.094 57.345 -0.143 0.000 1.322 52 W CB 0.240 29.694 29.460 -0.010 0.000 1.251 52 W HN 0.619 nan 8.180 nan 0.000 0.439 53 Q N 7.459 126.873 119.800 -0.644 0.000 2.507 53 Q HA 0.254 4.593 4.340 -0.000 0.000 0.242 53 Q C -2.727 172.784 176.000 -0.815 0.000 0.911 53 Q CA -1.384 53.939 55.803 -0.800 0.000 1.019 53 Q CB 2.046 30.504 28.738 -0.467 0.000 1.523 53 Q HN 0.177 nan 8.270 nan 0.000 0.459 54 P HA 0.199 nan 4.420 nan 0.000 0.289 54 P C -1.051 176.165 177.300 -0.140 0.000 1.299 54 P CA -0.277 62.389 63.100 -0.723 0.000 0.766 54 P CB 0.387 31.578 31.700 -0.848 0.000 1.226 55 Y N -0.917 119.418 120.300 0.059 0.000 2.296 55 Y HA 0.070 4.620 4.550 -0.000 0.000 0.343 55 Y C 2.296 178.488 175.900 0.485 0.000 1.292 55 Y CA -0.150 58.096 58.100 0.244 0.000 1.490 55 Y CB -1.019 37.547 38.460 0.177 0.000 1.359 55 Y HN 0.382 nan 8.280 nan 0.000 0.599 56 T N -3.047 111.866 114.554 0.598 0.000 2.904 56 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 56 T C 0.648 175.573 174.700 0.376 0.000 1.059 56 T CA 0.597 63.017 62.100 0.534 0.000 1.137 56 T CB -0.626 68.498 68.868 0.428 0.000 0.879 56 T HN 0.493 nan 8.240 nan 0.000 0.467 57 S N 0.815 116.710 115.700 0.326 0.000 2.601 57 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 57 S C -0.236 174.512 174.600 0.245 0.000 1.305 57 S CA -0.991 57.340 58.200 0.219 0.000 1.022 57 S CB 1.393 64.671 63.200 0.129 0.000 0.940 57 S HN 0.556 nan 8.310 nan 0.000 0.525 58 E N 2.120 122.366 120.200 0.077 0.000 2.373 58 E HA 0.276 4.626 4.350 -0.000 0.000 0.267 58 E C -1.890 174.582 176.600 -0.213 0.000 1.032 58 E CA -1.871 54.414 56.400 -0.192 0.000 0.889 58 E CB 0.331 29.882 29.700 -0.247 0.000 0.984 58 E HN 0.545 nan 8.360 nan 0.000 0.425 59 P HA 0.032 nan 4.420 nan 0.000 0.272 59 P C -0.175 177.038 177.300 -0.145 0.000 1.240 59 P CA -0.176 62.804 63.100 -0.200 0.000 0.791 59 P CB 1.257 32.804 31.700 -0.256 0.000 0.978 60 S N -0.159 115.499 115.700 -0.070 0.000 2.357 60 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 60 S C 0.766 175.314 174.600 -0.086 0.000 1.031 60 S CA 0.774 58.940 58.200 -0.058 0.000 0.982 60 S CB -0.524 62.668 63.200 -0.014 0.000 0.853 60 S HN 0.568 nan 8.310 nan 0.000 0.458 61 N N 1.824 120.466 118.700 -0.096 0.000 2.426 61 N HA 0.203 4.943 4.740 -0.000 0.000 0.257 61 N C -2.415 172.962 175.510 -0.222 0.000 1.002 61 N CA -1.502 51.466 53.050 -0.136 0.000 0.942 61 N CB 1.537 39.961 38.487 -0.105 0.000 1.112 61 N HN 0.036 nan 8.380 nan 0.000 0.499 62 P HA -0.120 nan 4.420 nan 0.000 0.222 62 P C 0.797 177.893 177.300 -0.339 0.000 1.147 62 P CA 1.114 64.061 63.100 -0.254 0.000 0.790 62 P CB 0.295 31.882 31.700 -0.189 0.000 0.780 63 Q N -0.403 119.114 119.800 -0.471 0.000 2.291 63 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 63 Q C 1.832 177.186 176.000 -1.076 0.000 0.976 63 Q CA 0.980 56.305 55.803 -0.797 0.000 0.875 63 Q CB -0.377 27.740 28.738 -1.035 0.000 0.927 63 Q HN 0.470 nan 8.270 nan 0.000 0.450 64 E N 0.688 120.469 120.200 -0.698 0.000 2.110 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 64 E C 1.994 178.531 176.600 -0.105 0.000 0.988 64 E CA 0.964 57.185 56.400 -0.298 0.000 0.804 64 E CB -0.133 29.506 29.700 -0.101 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.835 124.569 122.820 -0.144 0.000 1.902 65 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 65 A C 1.852 179.502 177.584 0.111 0.000 1.181 65 A CA 1.569 53.660 52.037 0.091 0.000 0.623 65 A CB -0.399 18.603 19.000 0.004 0.000 0.818 65 A HN 0.133 nan 8.150 nan 0.000 0.443 66 N N -0.831 117.840 118.700 -0.048 0.000 2.216 66 N HA -0.136 4.603 4.740 -0.000 0.000 0.183 66 N C 1.404 177.055 175.510 0.234 0.000 1.017 66 N CA 1.210 54.294 53.050 0.056 0.000 0.861 66 N CB -0.478 37.997 38.487 -0.020 0.000 0.986 66 N HN 0.683 nan 8.380 nan 0.000 0.428 67 W N 2.092 123.472 121.300 0.133 0.000 2.325 67 W HA -0.015 4.645 4.660 -0.000 0.000 0.299 67 W C 1.834 178.482 176.519 0.214 0.000 1.215 67 W CA 0.476 57.909 57.345 0.146 0.000 1.244 67 W CB -1.217 28.320 29.460 0.128 0.000 1.140 67 W HN 0.154 nan 8.180 nan 0.000 0.523 68 N N 0.009 118.982 118.700 0.455 0.000 2.106 68 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 68 N C 1.744 177.621 175.510 0.613 0.000 1.029 68 N CA 1.573 54.903 53.050 0.465 0.000 0.848 68 N CB -0.932 37.732 38.487 0.296 0.000 1.007 68 N HN 0.333 nan 8.380 nan 0.000 0.423 69 Q N 0.848 120.916 119.800 0.445 0.000 2.084 69 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 69 Q C 1.766 177.976 176.000 0.349 0.000 0.978 69 Q CA 1.360 57.375 55.803 0.354 0.000 0.844 69 Q CB 0.050 28.930 28.738 0.236 0.000 0.898 69 Q HN 0.454 nan 8.270 nan 0.000 0.426 70 Q N -0.817 119.196 119.800 0.355 0.000 2.170 70 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 70 Q C 1.988 178.240 176.000 0.420 0.000 0.976 70 Q CA 1.703 57.720 55.803 0.356 0.000 0.858 70 Q CB 0.019 28.967 28.738 0.350 0.000 0.907 70 Q HN 0.374 nan 8.270 nan 0.000 0.433 71 T N 0.725 115.551 114.554 0.454 0.000 2.737 71 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 71 T C 1.344 176.255 174.700 0.352 0.000 1.038 71 T CA 0.951 63.316 62.100 0.442 0.000 1.144 71 T CB -0.347 68.799 68.868 0.463 0.000 0.866 71 T HN 0.246 nan 8.240 nan 0.000 0.434 72 F N 2.789 122.811 119.950 0.119 0.000 2.134 72 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 72 F C 2.097 177.781 175.800 -0.193 0.000 1.097 72 F CA 1.109 58.892 58.000 -0.361 0.000 1.264 72 F CB -0.256 38.278 39.000 -0.777 0.000 1.001 72 F HN 0.067 nan 8.300 nan 0.000 0.479 73 N N -0.647 118.150 118.700 0.162 0.000 2.188 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.184 73 N C 1.736 177.239 175.510 -0.011 0.000 1.018 73 N CA 1.435 54.527 53.050 0.071 0.000 0.858 73 N CB -1.002 37.571 38.487 0.143 0.000 0.989 73 N HN 0.484 nan 8.380 nan 0.000 0.426 74 Y N 1.792 122.053 120.300 -0.065 0.000 2.181 74 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 74 Y C 2.080 177.877 175.900 -0.172 0.000 1.146 74 Y CA 1.285 59.291 58.100 -0.157 0.000 1.164 74 Y CB -0.420 37.856 38.460 -0.307 0.000 0.982 74 Y HN -0.057 nan 8.280 nan 0.000 0.515 75 L N -0.429 120.602 121.223 -0.321 0.000 2.005 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 75 L C 2.569 179.174 176.870 -0.442 0.000 1.072 75 L CA 1.312 55.883 54.840 -0.449 0.000 0.744 75 L CB -0.806 40.998 42.059 -0.426 0.000 0.895 75 L HN 0.277 nan 8.230 nan 0.000 0.433 76 L N 0.120 121.020 121.223 -0.538 0.000 2.129 76 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 76 L C 2.871 179.549 176.870 -0.320 0.000 1.087 76 L CA 1.601 56.175 54.840 -0.443 0.000 0.757 76 L CB -0.504 41.329 42.059 -0.377 0.000 0.896 76 L HN 0.466 nan 8.230 nan 0.000 0.434 77 S N -1.658 113.835 115.700 -0.344 0.000 2.440 77 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 77 S C 1.506 175.808 174.600 -0.497 0.000 1.010 77 S CA 1.288 59.256 58.200 -0.387 0.000 0.972 77 S CB -0.581 62.362 63.200 -0.427 0.000 0.774 77 S HN 0.559 nan 8.310 nan 0.000 0.501 78 H N 0.274 119.117 119.070 -0.379 0.000 2.544 78 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 78 H C 0.178 175.343 175.328 -0.272 0.000 0.970 78 H CA -0.029 55.814 56.048 -0.341 0.000 1.219 78 H CB 0.054 29.548 29.762 -0.448 0.000 1.421 78 H HN 0.322 nan 8.280 nan 0.000 0.555 79 I N 1.442 121.910 120.570 -0.170 0.000 2.581 79 I HA 0.073 4.242 4.170 -0.000 0.000 0.285 79 I C 1.380 177.423 176.117 -0.125 0.000 1.129 79 I CA 1.056 62.264 61.300 -0.154 0.000 1.397 79 I CB 0.043 37.940 38.000 -0.172 0.000 1.399 79 I HN 0.623 nan 8.210 nan 0.000 0.537 80 G N 4.727 113.467 108.800 -0.099 0.000 2.624 80 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.190 80 G C 0.275 175.135 174.900 -0.067 0.000 1.008 80 G CA 0.097 45.150 45.100 -0.079 0.000 0.731 80 G HN 0.708 nan 8.290 nan 0.000 0.478 81 S N 0.887 116.546 115.700 -0.069 0.000 2.632 81 S HA 0.664 5.133 4.470 -0.000 0.000 0.267 81 S C -0.958 173.615 174.600 -0.044 0.000 1.276 81 S CA -0.394 57.779 58.200 -0.045 0.000 0.998 81 S CB 2.215 65.401 63.200 -0.023 0.000 0.953 81 S HN 0.005 nan 8.310 nan 0.000 0.547 82 P HA 0.089 nan 4.420 nan 0.000 0.229 82 P C 0.443 177.726 177.300 -0.028 0.000 1.160 82 P CA 0.674 63.761 63.100 -0.023 0.000 0.777 82 P CB -0.079 31.617 31.700 -0.007 0.000 0.814 83 N N -0.387 118.296 118.700 -0.029 0.000 2.373 83 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 83 N C 1.633 177.051 175.510 -0.153 0.000 1.082 83 N CA 0.584 53.606 53.050 -0.048 0.000 0.885 83 N CB -0.292 38.212 38.487 0.028 0.000 0.977 83 N HN 0.011 nan 8.380 nan 0.000 0.462 84 A N 1.450 124.173 122.820 -0.162 0.000 1.903 84 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 84 A C 2.318 179.763 177.584 -0.232 0.000 1.191 84 A CA 2.218 54.115 52.037 -0.233 0.000 0.638 84 A CB -0.742 18.152 19.000 -0.176 0.000 0.823 84 A HN 0.312 nan 8.150 nan 0.000 0.451 85 A N -0.589 122.140 122.820 -0.153 0.000 2.014 85 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 85 A C 1.797 179.306 177.584 -0.125 0.000 1.163 85 A CA 1.395 53.354 52.037 -0.130 0.000 0.652 85 A CB -0.475 18.475 19.000 -0.084 0.000 0.808 85 A HN 0.561 nan 8.150 nan 0.000 0.449 86 N N -0.159 118.471 118.700 -0.117 0.000 2.396 86 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 86 N C 1.391 176.819 175.510 -0.137 0.000 1.028 86 N CA 1.142 54.154 53.050 -0.063 0.000 0.893 86 N CB -0.303 38.196 38.487 0.021 0.000 0.967 86 N HN 0.559 nan 8.380 nan 0.000 0.440 87 M N -1.030 118.335 119.600 -0.392 0.000 2.556 87 M HA 0.174 4.654 4.480 -0.000 0.000 0.245 87 M C 0.881 177.005 176.300 -0.294 0.000 1.128 87 M CA 0.362 55.274 55.300 -0.645 0.000 1.069 87 M CB 0.459 32.418 32.600 -1.070 0.000 1.469 87 M HN 0.177 nan 8.290 nan 0.000 0.494 88 G N 1.370 110.037 108.800 -0.221 0.000 2.159 88 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 88 G C -0.108 174.657 174.900 -0.226 0.000 0.986 88 G CA -0.472 44.526 45.100 -0.169 0.000 0.651 88 G HN 0.360 nan 8.290 nan 0.000 0.523 89 L N 1.306 122.361 121.223 -0.280 0.000 2.343 89 L HA 0.825 5.165 4.340 -0.000 0.000 0.275 89 L C 0.621 177.375 176.870 -0.193 0.000 1.056 89 L CA 0.133 54.813 54.840 -0.267 0.000 0.804 89 L CB 1.997 43.854 42.059 -0.336 0.000 1.203 89 L HN 0.502 nan 8.230 nan 0.000 0.440 90 T N 0.185 114.640 114.554 -0.165 0.000 3.128 90 T HA 0.330 4.680 4.350 -0.000 0.000 0.363 90 T C -3.009 171.632 174.700 -0.098 0.000 1.610 90 T CA -1.326 60.703 62.100 -0.119 0.000 1.126 90 T CB 1.603 70.423 68.868 -0.081 0.000 1.416 90 T HN 0.119 nan 8.240 nan 0.000 0.480 91 P HA 0.607 nan 4.420 nan 0.000 0.274 91 P C -0.885 176.418 177.300 0.006 0.000 1.231 91 P CA -0.516 62.558 63.100 -0.044 0.000 0.790 91 P CB 0.777 32.455 31.700 -0.037 0.000 0.951 92 V N -0.123 119.827 119.914 0.060 0.000 3.048 92 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 92 V C -0.446 175.719 176.094 0.118 0.000 1.214 92 V CA -0.677 61.684 62.300 0.101 0.000 0.984 92 V CB 2.046 33.995 31.823 0.209 0.000 1.054 92 V HN 0.387 nan 8.190 nan 0.000 0.430 93 S N 0.637 116.306 115.700 -0.051 0.000 2.621 93 S HA 1.010 5.480 4.470 -0.000 0.000 0.302 93 S C 0.207 174.211 174.600 -0.993 0.000 1.093 93 S CA 0.006 57.981 58.200 -0.374 0.000 1.017 93 S CB 1.937 65.005 63.200 -0.220 0.000 1.077 93 S HN 1.582 nan 8.310 nan 0.000 0.517 94 G N 0.405 108.100 108.800 -1.842 0.000 2.441 94 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 94 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 94 G C -2.447 171.358 174.900 -1.824 0.000 1.393 94 G CA -0.717 43.000 45.100 -2.304 0.000 0.796 94 G HN 0.487 nan 8.290 nan 0.000 0.494 95 Y N 0.181 120.037 120.300 -0.740 0.000 2.420 95 Y HA 0.578 5.128 4.550 -0.000 0.000 0.334 95 Y C 0.440 176.304 175.900 -0.060 0.000 1.094 95 Y CA -1.049 56.895 58.100 -0.260 0.000 1.126 95 Y CB 1.982 40.254 38.460 -0.313 0.000 1.217 95 Y HN 0.249 nan 8.280 nan 0.000 0.462 96 N N 3.515 122.315 118.700 0.167 0.000 2.479 96 N HA 0.415 5.155 4.740 -0.000 0.000 0.261 96 N C -1.463 173.865 175.510 -0.303 0.000 0.979 96 N CA -0.311 52.767 53.050 0.047 0.000 0.930 96 N CB 1.338 40.002 38.487 0.294 0.000 1.172 96 N HN 0.541 nan 8.380 nan 0.000 0.499 97 L N 2.612 123.527 121.223 -0.513 0.000 2.334 97 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 97 L C -0.677 175.857 176.870 -0.561 0.000 1.036 97 L CA -0.643 53.877 54.840 -0.533 0.000 0.807 97 L CB 0.814 42.332 42.059 -0.901 0.000 1.231 97 L HN 0.294 nan 8.230 nan 0.000 0.438 98 F N -0.219 119.794 119.950 0.104 0.000 2.643 98 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 98 F C 0.827 176.816 175.800 0.314 0.000 1.096 98 F CA -0.863 57.271 58.000 0.224 0.000 0.953 98 F CB 1.786 40.838 39.000 0.088 0.000 1.345 98 F HN 0.240 nan 8.300 nan 0.000 0.468 99 R N 0.145 120.901 120.500 0.426 0.000 2.313 99 R HA 0.110 4.450 4.340 -0.000 0.000 0.199 99 R C -0.517 175.872 176.300 0.148 0.000 0.958 99 R CA 0.463 56.682 56.100 0.199 0.000 1.047 99 R CB 0.102 30.444 30.300 0.070 0.000 0.955 99 R HN 0.780 nan 8.270 nan 0.000 0.481 100 E N -1.685 118.614 120.200 0.166 0.000 2.409 100 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 100 E C -1.577 174.910 176.600 -0.188 0.000 1.079 100 E CA -1.024 55.385 56.400 0.015 0.000 0.840 100 E CB 0.642 30.329 29.700 -0.021 0.000 1.309 100 E HN -0.061 nan 8.360 nan 0.000 0.447 101 A N 0.766 123.346 122.820 -0.400 0.000 2.520 101 A HA 0.483 4.803 4.320 -0.000 0.000 0.235 101 A C -0.208 176.935 177.584 -0.735 0.000 1.065 101 A CA 0.021 51.457 52.037 -1.002 0.000 0.764 101 A CB 0.407 18.988 19.000 -0.699 0.000 1.002 101 A HN 0.408 nan 8.150 nan 0.000 0.502 102 V N 3.226 122.600 119.914 -0.901 0.000 3.048 102 V HA 0.453 4.572 4.120 -0.000 0.000 0.303 102 V C -2.401 173.601 176.094 -0.154 0.000 1.214 102 V CA -1.090 60.936 62.300 -0.457 0.000 0.984 102 V CB 2.365 33.759 31.823 -0.716 0.000 1.054 102 V HN 0.938 nan 8.190 nan 0.000 0.430 103 P HA 0.254 nan 4.420 nan 0.000 0.272 103 P C -0.975 176.363 177.300 0.063 0.000 1.223 103 P CA -0.293 62.810 63.100 0.005 0.000 0.784 103 P CB 0.456 32.132 31.700 -0.041 0.000 0.923 104 D N 2.562 122.928 120.400 -0.058 0.000 2.443 104 D HA 0.127 4.767 4.640 -0.000 0.000 0.239 104 D C -1.895 174.076 176.300 -0.549 0.000 1.136 104 D CA -0.585 53.180 54.000 -0.391 0.000 0.879 104 D CB -0.709 39.833 40.800 -0.429 0.000 1.195 104 D HN 0.278 nan 8.370 nan 0.000 0.443 105 P HA 0.009 nan 4.420 nan 0.000 0.272 105 P C 0.472 177.230 177.300 -0.904 0.000 1.223 105 P CA -0.289 62.175 63.100 -1.059 0.000 0.784 105 P CB 0.155 30.518 31.700 -2.228 0.000 0.923 106 Y N 0.438 120.404 120.300 -0.557 0.000 2.483 106 Y HA -0.057 4.492 4.550 -0.000 0.000 0.291 106 Y C 1.408 177.154 175.900 -0.256 0.000 1.143 106 Y CA 0.335 58.247 58.100 -0.312 0.000 1.289 106 Y CB -1.086 37.308 38.460 -0.110 0.000 0.983 106 Y HN 0.446 nan 8.280 nan 0.000 0.556 107 W N 2.985 123.863 121.300 -0.704 0.000 3.290 107 W HA 0.225 4.885 4.660 -0.000 0.000 0.287 107 W C 1.243 177.491 176.519 -0.451 0.000 1.288 107 W CA 0.161 57.181 57.345 -0.542 0.000 1.725 107 W CB -0.464 28.660 29.460 -0.559 0.000 1.103 107 W HN 0.237 nan 8.180 nan 0.000 0.670 108 K N 1.234 121.154 120.400 -0.799 0.000 2.144 108 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 108 K C 0.960 177.324 176.600 -0.393 0.000 1.047 108 K CA 2.292 57.979 56.287 -1.001 0.000 0.927 108 K CB -0.606 31.006 32.500 -1.480 0.000 0.716 108 K HN -0.071 nan 8.250 nan 0.000 0.454 109 D N 0.096 120.337 120.400 -0.266 0.000 2.349 109 D HA 0.062 4.702 4.640 -0.000 0.000 0.215 109 D C 1.703 177.927 176.300 -0.127 0.000 1.016 109 D CA 0.701 54.616 54.000 -0.142 0.000 0.870 109 D CB 0.121 40.856 40.800 -0.108 0.000 0.917 109 D HN 0.405 nan 8.370 nan 0.000 0.524 110 M N 0.384 119.896 119.600 -0.147 0.000 2.325 110 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 110 M C 1.319 177.188 176.300 -0.718 0.000 1.094 110 M CA 0.417 55.525 55.300 -0.319 0.000 1.161 110 M CB 0.071 32.548 32.600 -0.205 0.000 1.358 110 M HN -0.182 nan 8.290 nan 0.000 0.446 111 V N 0.210 119.830 119.914 -0.491 0.000 3.385 111 V HA 0.308 4.427 4.120 -0.000 0.000 0.301 111 V C 0.017 176.024 176.094 -0.145 0.000 1.082 111 V CA -1.015 60.996 62.300 -0.482 0.000 1.085 111 V CB 0.385 32.199 31.823 -0.015 0.000 1.152 111 V HN 0.193 nan 8.190 nan 0.000 0.465 112 L N 1.646 122.881 121.223 0.020 0.000 2.307 112 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 112 L C 1.326 178.279 176.870 0.139 0.000 1.051 112 L CA 0.056 54.951 54.840 0.092 0.000 0.804 112 L CB 1.017 43.153 42.059 0.128 0.000 1.197 112 L HN 1.184 nan 8.230 nan 0.000 0.431 113 G N 2.356 111.237 108.800 0.135 0.000 2.225 113 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 113 G C 0.027 175.053 174.900 0.210 0.000 1.024 113 G CA -0.009 45.190 45.100 0.164 0.000 0.784 113 G HN 0.507 nan 8.290 nan 0.000 0.507 114 F N 1.480 121.473 119.950 0.071 0.000 2.602 114 F HA 0.496 5.022 4.527 -0.001 0.000 0.367 114 F C 1.009 176.842 175.800 0.055 0.000 1.126 114 F CA 0.734 58.768 58.000 0.057 0.000 1.321 114 F CB 0.501 39.464 39.000 -0.062 0.000 1.094 114 F HN 0.692 nan 8.300 nan 0.000 0.594 115 R N 3.629 123.708 120.500 -0.702 0.000 2.753 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.272 115 R C -1.992 174.069 176.300 -0.398 0.000 1.034 115 R CA -1.306 54.588 56.100 -0.344 0.000 0.869 115 R CB 0.884 31.133 30.300 -0.085 0.000 1.264 115 R HN 0.519 nan 8.270 nan 0.000 0.481 116 K N 1.798 122.108 120.400 -0.152 0.000 2.218 116 K HA 0.331 4.650 4.320 -0.000 0.000 0.276 116 K C -0.056 176.526 176.600 -0.030 0.000 1.022 116 K CA -0.620 55.630 56.287 -0.061 0.000 0.946 116 K CB 0.910 33.398 32.500 -0.020 0.000 1.000 116 K HN 0.316 nan 8.250 nan 0.000 0.468 117 L N 2.052 123.273 121.223 -0.004 0.000 2.467 117 L HA 0.059 4.398 4.340 -0.000 0.000 0.270 117 L C 1.124 178.012 176.870 0.030 0.000 1.205 117 L CA -0.053 54.823 54.840 0.060 0.000 0.828 117 L CB 0.243 42.384 42.059 0.138 0.000 1.101 117 L HN 0.804 nan 8.230 nan 0.000 0.479 118 T N -1.561 113.018 114.554 0.041 0.000 2.897 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 118 T C -2.022 172.708 174.700 0.050 0.000 0.981 118 T CA -1.851 60.268 62.100 0.032 0.000 0.973 118 T CB 1.605 70.481 68.868 0.012 0.000 1.092 118 T HN 0.310 nan 8.240 nan 0.000 0.543 119 P HA 0.020 nan 4.420 nan 0.000 0.217 119 P C 1.438 178.757 177.300 0.030 0.000 1.150 119 P CA 0.893 64.021 63.100 0.046 0.000 0.832 119 P CB 0.047 31.769 31.700 0.037 0.000 0.787 120 R N -0.109 120.399 120.500 0.013 0.000 2.115 120 R HA -0.089 4.250 4.340 -0.000 0.000 0.230 120 R C 2.135 178.425 176.300 -0.016 0.000 1.111 120 R CA 1.089 57.184 56.100 -0.008 0.000 0.976 120 R CB -0.631 29.659 30.300 -0.016 0.000 0.870 120 R HN 0.359 nan 8.270 nan 0.000 0.445 121 E N 1.033 121.245 120.200 0.021 0.000 2.047 121 E HA -0.134 4.215 4.350 -0.000 0.000 0.191 121 E C 1.991 178.634 176.600 0.072 0.000 0.987 121 E CA 0.964 57.394 56.400 0.049 0.000 0.799 121 E CB -0.103 29.683 29.700 0.142 0.000 0.752 121 E HN 0.264 nan 8.360 nan 0.000 0.449 122 L N 1.432 122.735 121.223 0.133 0.000 2.187 122 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 122 L C 1.582 178.514 176.870 0.102 0.000 1.100 122 L CA 0.669 55.632 54.840 0.206 0.000 0.765 122 L CB -0.362 41.801 42.059 0.173 0.000 0.904 122 L HN 0.066 nan 8.230 nan 0.000 0.437 123 D N -0.179 120.224 120.400 0.004 0.000 2.350 123 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 123 D C 2.078 178.286 176.300 -0.153 0.000 0.968 123 D CA 1.064 55.038 54.000 -0.042 0.000 0.894 123 D CB -0.015 40.758 40.800 -0.044 0.000 0.909 123 D HN 0.413 nan 8.370 nan 0.000 0.520 124 M N -0.813 118.579 119.600 -0.346 0.000 2.595 124 M HA 0.044 4.524 4.480 -0.000 0.000 0.248 124 M C -0.294 175.500 176.300 -0.843 0.000 1.119 124 M CA 0.576 55.472 55.300 -0.673 0.000 1.079 124 M CB 0.308 32.276 32.600 -1.053 0.000 1.472 124 M HN -0.163 nan 8.290 nan 0.000 0.501 125 F N -1.099 118.834 119.950 -0.027 0.000 2.931 125 F HA 0.346 4.873 4.527 -0.000 0.000 0.375 125 F C -2.086 173.783 175.800 0.114 0.000 1.243 125 F CA -2.336 55.688 58.000 0.041 0.000 1.206 125 F CB 0.146 39.159 39.000 0.022 0.000 1.643 125 F HN -0.169 nan 8.300 nan 0.000 0.593 126 P HA -0.158 nan 4.420 nan 0.000 0.217 126 P C 1.006 178.350 177.300 0.074 0.000 1.148 126 P CA 1.499 64.663 63.100 0.107 0.000 0.828 126 P CB 0.398 32.127 31.700 0.047 0.000 0.783 127 D N -2.288 118.142 120.400 0.050 0.000 2.277 127 D HA -0.063 4.576 4.640 -0.000 0.000 0.208 127 D C 0.563 176.606 176.300 -0.429 0.000 0.962 127 D CA 0.799 54.652 54.000 -0.245 0.000 0.865 127 D CB -0.345 40.129 40.800 -0.543 0.000 0.939 127 D HN 0.252 nan 8.370 nan 0.000 0.510 128 Y N 0.051 120.403 120.300 0.087 0.000 2.316 128 Y HA 0.327 4.877 4.550 -0.000 0.000 0.324 128 Y C 1.758 177.726 175.900 0.114 0.000 1.267 128 Y CA -0.270 57.884 58.100 0.089 0.000 1.311 128 Y CB 0.903 39.390 38.460 0.045 0.000 1.267 128 Y HN -0.344 nan 8.280 nan 0.000 0.516 129 R N 0.102 120.769 120.500 0.278 0.000 2.541 129 R HA 0.173 4.513 4.340 -0.000 0.000 0.332 129 R C -1.356 175.130 176.300 0.311 0.000 0.951 129 R CA -0.174 56.063 56.100 0.229 0.000 1.136 129 R CB 0.820 31.214 30.300 0.157 0.000 1.449 129 R HN 0.690 nan 8.270 nan 0.000 0.531 130 Y N -0.655 119.756 120.300 0.185 0.000 2.604 130 Y HA 0.541 5.090 4.550 -0.000 0.000 0.331 130 Y C -0.979 175.033 175.900 0.187 0.000 1.158 130 Y CA -0.560 57.628 58.100 0.147 0.000 1.056 130 Y CB 2.031 40.539 38.460 0.081 0.000 1.330 130 Y HN 0.038 nan 8.280 nan 0.000 0.457 131 G N 1.321 109.837 108.800 -0.473 0.000 2.430 131 G HA2 0.464 4.424 3.960 -0.000 0.000 0.300 131 G HA3 0.464 4.424 3.960 -0.000 0.000 0.300 131 G C -2.446 172.314 174.900 -0.234 0.000 1.330 131 G CA -0.811 44.143 45.100 -0.243 0.000 0.813 131 G HN 0.528 nan 8.290 nan 0.000 0.487 132 W N -1.379 119.943 121.300 0.037 0.000 3.040 132 W HA 0.827 5.487 4.660 -0.001 0.000 0.344 132 W C -1.378 175.128 176.519 -0.023 0.000 1.201 132 W CA -1.580 55.680 57.345 -0.142 0.000 1.119 132 W CB 1.617 30.996 29.460 -0.135 0.000 1.478 132 W HN 0.536 nan 8.180 nan 0.000 0.586 133 F N 2.094 121.996 119.950 -0.080 0.000 2.608 133 F HA 0.538 5.065 4.527 -0.000 0.000 0.309 133 F C -1.049 174.656 175.800 -0.158 0.000 1.103 133 F CA -0.668 57.226 58.000 -0.177 0.000 0.954 133 F CB 1.430 40.297 39.000 -0.221 0.000 1.267 133 F HN 0.507 nan 8.300 nan 0.000 0.444 134 N N 0.571 118.924 118.700 -0.579 0.000 3.322 134 N HA 0.484 5.224 4.740 -0.000 0.000 0.233 134 N C -1.853 173.519 175.510 -0.230 0.000 1.399 134 N CA -0.894 52.107 53.050 -0.082 0.000 0.894 134 N CB 1.840 40.483 38.487 0.260 0.000 1.440 134 N HN 0.564 nan 8.380 nan 0.000 0.503 135 T N -1.836 112.731 114.554 0.021 0.000 2.925 135 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 135 T C -0.370 174.439 174.700 0.181 0.000 1.021 135 T CA -0.158 61.966 62.100 0.041 0.000 1.042 135 T CB 1.583 70.488 68.868 0.062 0.000 1.037 135 T HN 0.716 nan 8.240 nan 0.000 0.481 136 S N 1.573 117.409 115.700 0.227 0.000 3.341 136 S HA 0.803 5.272 4.470 -0.000 0.000 0.326 136 S C -1.828 172.850 174.600 0.129 0.000 1.178 136 S CA -0.875 57.484 58.200 0.265 0.000 1.002 136 S CB 0.474 63.827 63.200 0.255 0.000 1.385 136 S HN 0.796 nan 8.310 nan 0.000 0.710 137 L N 1.304 122.571 121.223 0.073 0.000 2.393 137 L HA 0.649 4.988 4.340 -0.000 0.000 0.260 137 L C -1.107 175.742 176.870 -0.035 0.000 1.002 137 L CA -0.695 54.107 54.840 -0.063 0.000 0.818 137 L CB 1.946 43.854 42.059 -0.251 0.000 1.369 137 L HN 0.565 nan 8.230 nan 0.000 0.412 138 I N 2.424 122.947 120.570 -0.079 0.000 2.437 138 I HA 0.389 4.559 4.170 -0.000 0.000 0.298 138 I C -1.084 174.948 176.117 -0.141 0.000 0.984 138 I CA -0.628 60.617 61.300 -0.090 0.000 1.214 138 I CB 2.067 40.021 38.000 -0.077 0.000 1.365 138 I HN 0.290 nan 8.210 nan 0.000 0.469 139 L N 6.525 127.660 121.223 -0.146 0.000 2.529 139 L HA 0.356 4.695 4.340 -0.000 0.000 0.260 139 L C -0.575 176.199 176.870 -0.160 0.000 0.997 139 L CA -0.156 54.549 54.840 -0.225 0.000 0.885 139 L CB 1.172 43.071 42.059 -0.267 0.000 1.185 139 L HN 0.477 nan 8.230 nan 0.000 0.442 140 E N 2.726 122.849 120.200 -0.128 0.000 2.299 140 E HA 0.190 4.540 4.350 -0.000 0.000 0.272 140 E C 0.937 177.522 176.600 -0.026 0.000 1.043 140 E CA 0.510 56.862 56.400 -0.079 0.000 0.895 140 E CB 1.174 30.832 29.700 -0.070 0.000 1.011 140 E HN 0.862 nan 8.360 nan 0.000 0.432 141 G N 4.076 112.861 108.800 -0.026 0.000 2.476 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 141 G C 1.546 176.465 174.900 0.033 0.000 1.164 141 G CA 0.367 45.481 45.100 0.023 0.000 0.768 141 G HN 0.365 nan 8.290 nan 0.000 0.560 142 R N 0.838 121.325 120.500 -0.022 0.000 2.073 142 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 142 R C 2.465 178.773 176.300 0.013 0.000 1.134 142 R CA 1.784 57.868 56.100 -0.027 0.000 0.952 142 R CB -0.647 29.606 30.300 -0.078 0.000 0.850 142 R HN 0.399 nan 8.270 nan 0.000 0.433 143 K N -0.911 119.502 120.400 0.022 0.000 2.057 143 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 143 K C 2.110 178.798 176.600 0.147 0.000 1.049 143 K CA 1.387 57.705 56.287 0.051 0.000 0.931 143 K CB -0.313 32.193 32.500 0.008 0.000 0.714 143 K HN 0.094 nan 8.250 nan 0.000 0.440 144 Y N 1.526 121.814 120.300 -0.019 0.000 2.224 144 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 144 Y C 1.648 177.622 175.900 0.123 0.000 1.146 144 Y CA 1.221 59.336 58.100 0.025 0.000 1.182 144 Y CB -0.219 38.204 38.460 -0.061 0.000 0.983 144 Y HN 0.007 nan 8.280 nan 0.000 0.524 145 L N -0.338 120.918 121.223 0.055 0.000 2.046 145 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 145 L C 2.422 179.280 176.870 -0.020 0.000 1.077 145 L CA 1.638 56.460 54.840 -0.030 0.000 0.747 145 L CB -0.622 41.446 42.059 0.014 0.000 0.896 145 L HN 0.273 nan 8.230 nan 0.000 0.432 146 Q N -1.253 118.559 119.800 0.020 0.000 2.119 146 Q HA -0.248 4.092 4.340 -0.000 0.000 0.201 146 Q C 2.005 178.014 176.000 0.015 0.000 0.972 146 Q CA 1.797 57.592 55.803 -0.013 0.000 0.847 146 Q CB -0.312 28.428 28.738 0.003 0.000 0.903 146 Q HN 0.569 nan 8.270 nan 0.000 0.433 147 W N 1.705 122.947 121.300 -0.097 0.000 2.355 147 W HA -0.137 4.523 4.660 -0.000 0.000 0.309 147 W C 1.658 178.103 176.519 -0.123 0.000 1.206 147 W CA 1.170 58.464 57.345 -0.086 0.000 1.284 147 W CB -0.209 29.237 29.460 -0.023 0.000 1.145 147 W HN -0.014 nan 8.180 nan 0.000 0.502 148 L N -0.075 121.133 121.223 -0.026 0.000 2.079 148 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 148 L C 2.413 179.147 176.870 -0.225 0.000 1.081 148 L CA 1.829 56.534 54.840 -0.225 0.000 0.752 148 L CB -1.337 40.626 42.059 -0.161 0.000 0.896 148 L HN -0.039 nan 8.230 nan 0.000 0.433 149 T N -0.659 113.787 114.554 -0.180 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.725 176.250 174.700 -0.292 0.000 1.039 149 T CA 1.496 63.449 62.100 -0.246 0.000 1.142 149 T CB -0.158 68.486 68.868 -0.374 0.000 0.866 149 T HN 0.432 nan 8.240 nan 0.000 0.444 150 E N 0.477 120.490 120.200 -0.312 0.000 2.072 150 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 150 E C 2.599 178.999 176.600 -0.333 0.000 0.985 150 E CA 0.714 56.932 56.400 -0.303 0.000 0.801 150 E CB -0.070 29.457 29.700 -0.290 0.000 0.750 150 E HN 0.119 nan 8.360 nan 0.000 0.452 151 R N 0.836 121.041 120.500 -0.492 0.000 2.083 151 R HA -0.100 4.239 4.340 -0.000 0.000 0.237 151 R C 2.293 178.416 176.300 -0.293 0.000 1.137 151 R CA 1.068 56.885 56.100 -0.471 0.000 0.951 151 R CB -0.779 29.104 30.300 -0.695 0.000 0.851 151 R HN 0.194 nan 8.270 nan 0.000 0.434 152 L N -0.594 120.507 121.223 -0.202 0.000 2.017 152 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 152 L C 2.157 178.993 176.870 -0.056 0.000 1.073 152 L CA 1.724 56.502 54.840 -0.102 0.000 0.745 152 L CB -0.736 41.404 42.059 0.134 0.000 0.894 152 L HN 0.233 nan 8.230 nan 0.000 0.432 153 T N -0.250 114.301 114.554 -0.005 0.000 2.720 153 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 153 T C 1.654 176.301 174.700 -0.088 0.000 1.037 153 T CA 1.796 63.887 62.100 -0.016 0.000 1.144 153 T CB -0.244 68.550 68.868 -0.123 0.000 0.864 153 T HN 0.589 nan 8.240 nan 0.000 0.444 154 E N 1.050 121.168 120.200 -0.138 0.000 2.274 154 E HA -0.082 4.267 4.350 -0.000 0.000 0.194 154 E C 1.896 178.410 176.600 -0.143 0.000 0.996 154 E CA 0.636 56.958 56.400 -0.130 0.000 0.840 154 E CB -0.169 29.448 29.700 -0.137 0.000 0.772 154 E HN 0.362 nan 8.360 nan 0.000 0.491 155 R N 0.224 120.596 120.500 -0.212 0.000 2.313 155 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 155 R C 0.951 177.125 176.300 -0.209 0.000 0.958 155 R CA 0.540 56.460 56.100 -0.301 0.000 1.047 155 R CB 0.355 30.267 30.300 -0.646 0.000 0.955 155 R HN 0.450 nan 8.270 nan 0.000 0.481 156 G N 0.759 109.489 108.800 -0.118 0.000 2.176 156 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 156 G C 0.298 175.183 174.900 -0.024 0.000 0.979 156 G CA 0.006 45.085 45.100 -0.035 0.000 0.641 156 G HN 0.151 nan 8.290 nan 0.000 0.530 157 V N 1.250 121.115 119.914 -0.083 0.000 2.740 157 V HA 0.314 4.434 4.120 -0.000 0.000 0.303 157 V C 0.861 176.883 176.094 -0.119 0.000 1.054 157 V CA 0.417 62.645 62.300 -0.120 0.000 1.106 157 V CB 1.264 32.947 31.823 -0.233 0.000 0.957 157 V HN 0.341 nan 8.190 nan 0.000 0.486 158 K N 3.961 124.263 120.400 -0.164 0.000 2.138 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 158 K C -1.232 175.124 176.600 -0.407 0.000 0.965 158 K CA -0.361 55.821 56.287 -0.176 0.000 0.868 158 K CB 1.508 33.961 32.500 -0.079 0.000 1.083 158 K HN 0.386 nan 8.250 nan 0.000 0.443 159 F N 1.867 121.548 119.950 -0.448 0.000 2.458 159 F HA 0.518 5.045 4.527 -0.000 0.000 0.330 159 F C -0.312 175.134 175.800 -0.589 0.000 1.082 159 F CA -0.636 57.165 58.000 -0.332 0.000 0.995 159 F CB 0.893 39.659 39.000 -0.391 0.000 1.170 159 F HN 0.313 nan 8.300 nan 0.000 0.478 160 F N 2.419 122.667 119.950 0.496 0.000 2.588 160 F HA 0.382 4.909 4.527 -0.000 0.000 0.314 160 F C -0.944 175.133 175.800 0.463 0.000 1.134 160 F CA -0.904 57.323 58.000 0.379 0.000 0.961 160 F CB 1.582 40.745 39.000 0.271 0.000 1.239 160 F HN 0.140 nan 8.300 nan 0.000 0.448 161 L N 4.948 126.490 121.223 0.533 0.000 2.295 161 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 161 L C -0.574 176.367 176.870 0.118 0.000 1.079 161 L CA 0.189 55.247 54.840 0.363 0.000 0.830 161 L CB -0.226 42.025 42.059 0.321 0.000 1.200 161 L HN 0.603 nan 8.230 nan 0.000 0.438 162 R N 4.150 124.650 120.500 0.001 0.000 2.515 162 R HA 0.272 4.612 4.340 -0.000 0.000 0.278 162 R C -1.095 175.120 176.300 -0.141 0.000 1.107 162 R CA -0.875 55.145 56.100 -0.133 0.000 0.945 162 R CB 1.850 31.936 30.300 -0.357 0.000 1.219 162 R HN 0.451 nan 8.270 nan 0.000 0.434 163 K N 3.014 123.325 120.400 -0.149 0.000 2.316 163 K HA 0.234 4.554 4.320 -0.000 0.000 0.289 163 K C -0.493 176.026 176.600 -0.135 0.000 1.070 163 K CA -0.326 55.872 56.287 -0.148 0.000 0.928 163 K CB 0.977 33.383 32.500 -0.155 0.000 1.039 163 K HN 0.247 nan 8.250 nan 0.000 0.480 164 V N 4.683 124.533 119.914 -0.105 0.000 2.530 164 V HA 0.005 4.125 4.120 -0.000 0.000 0.282 164 V C 1.375 177.392 176.094 -0.129 0.000 1.048 164 V CA 0.010 62.254 62.300 -0.094 0.000 0.997 164 V CB 1.268 33.076 31.823 -0.025 0.000 0.987 164 V HN 0.960 nan 8.190 nan 0.000 0.477 165 E N 3.352 123.473 120.200 -0.131 0.000 2.170 165 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 165 E C 0.520 177.020 176.600 -0.167 0.000 0.981 165 E CA 0.875 57.194 56.400 -0.136 0.000 0.830 165 E CB 0.492 30.124 29.700 -0.112 0.000 0.775 165 E HN 0.841 nan 8.360 nan 0.000 0.470 166 S N -2.150 113.432 115.700 -0.196 0.000 2.611 166 S HA 0.190 4.659 4.470 -0.000 0.000 0.270 166 S C -0.056 174.406 174.600 -0.231 0.000 1.131 166 S CA -0.774 57.273 58.200 -0.255 0.000 0.826 166 S CB -0.141 62.977 63.200 -0.138 0.000 1.095 166 S HN 0.035 nan 8.310 nan 0.000 0.461 167 F N 1.147 121.090 119.950 -0.013 0.000 2.293 167 F HA 0.148 4.674 4.527 -0.000 0.000 0.300 167 F C 2.587 178.219 175.800 -0.280 0.000 1.086 167 F CA 1.318 59.296 58.000 -0.038 0.000 1.375 167 F CB -0.446 38.619 39.000 0.108 0.000 1.045 167 F HN 0.909 nan 8.300 nan 0.000 0.516 168 E N 0.827 120.826 120.200 -0.336 0.000 2.049 168 E HA -0.314 4.036 4.350 -0.000 0.000 0.198 168 E C 2.257 178.588 176.600 -0.449 0.000 1.007 168 E CA 1.669 57.510 56.400 -0.931 0.000 0.809 168 E CB -0.256 29.063 29.700 -0.635 0.000 0.749 168 E HN 0.553 nan 8.360 nan 0.000 0.450 169 E N -0.139 119.918 120.200 -0.237 0.000 2.097 169 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 169 E C 2.040 178.582 176.600 -0.097 0.000 1.000 169 E CA 1.717 58.030 56.400 -0.144 0.000 0.804 169 E CB 0.089 29.722 29.700 -0.112 0.000 0.740 169 E HN 0.228 nan 8.360 nan 0.000 0.454 170 V N 0.889 120.771 119.914 -0.053 0.000 2.453 170 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 170 V C 2.430 178.519 176.094 -0.008 0.000 1.048 170 V CA 1.462 63.778 62.300 0.028 0.000 1.049 170 V CB -0.532 31.362 31.823 0.119 0.000 0.672 170 V HN 0.424 nan 8.190 nan 0.000 0.457 171 A N 0.349 123.123 122.820 -0.076 0.000 1.898 171 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 171 A C 2.370 179.923 177.584 -0.052 0.000 1.181 171 A CA 1.558 53.562 52.037 -0.055 0.000 0.620 171 A CB -0.469 18.469 19.000 -0.103 0.000 0.819 171 A HN 0.487 nan 8.150 nan 0.000 0.442 172 R N -0.758 119.679 120.500 -0.105 0.000 2.152 172 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 172 R C 1.903 178.182 176.300 -0.035 0.000 1.117 172 R CA 0.899 56.960 56.100 -0.064 0.000 0.981 172 R CB -0.485 29.765 30.300 -0.085 0.000 0.870 172 R HN 0.501 nan 8.270 nan 0.000 0.451 173 G N -0.402 108.381 108.800 -0.029 0.000 3.061 173 G HA2 0.144 4.104 3.960 -0.000 0.000 0.208 173 G HA3 0.144 4.104 3.960 -0.000 0.000 0.208 173 G C 0.813 175.711 174.900 -0.003 0.000 1.175 173 G CA 0.369 45.462 45.100 -0.012 0.000 0.812 173 G HN 0.449 nan 8.290 nan 0.000 0.523 174 G N -1.372 107.427 108.800 -0.002 0.000 2.143 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.249 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.249 174 G C 0.515 175.419 174.900 0.006 0.000 0.981 174 G CA 0.190 45.293 45.100 0.004 0.000 0.665 174 G HN 1.395 nan 8.290 nan 0.000 0.528 175 A N 0.117 122.941 122.820 0.007 0.000 2.454 175 A HA 0.555 4.874 4.320 -0.000 0.000 0.260 175 A C 1.205 178.799 177.584 0.017 0.000 1.106 175 A CA 0.692 52.732 52.037 0.004 0.000 0.780 175 A CB 0.341 19.341 19.000 -0.000 0.000 1.044 175 A HN 0.193 nan 8.150 nan 0.000 0.498 176 D N 1.108 121.518 120.400 0.016 0.000 2.162 176 D HA 0.071 4.711 4.640 -0.000 0.000 0.203 176 D C 0.319 176.632 176.300 0.021 0.000 0.967 176 D CA 1.409 55.419 54.000 0.016 0.000 0.840 176 D CB 0.112 40.917 40.800 0.010 0.000 0.972 176 D HN 0.274 nan 8.370 nan 0.000 0.482 177 V N 0.651 120.586 119.914 0.036 0.000 2.971 177 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 177 V C -0.617 175.487 176.094 0.017 0.000 1.130 177 V CA -0.812 61.514 62.300 0.043 0.000 0.964 177 V CB 3.170 35.077 31.823 0.140 0.000 1.029 177 V HN -0.126 nan 8.190 nan 0.000 0.427 178 I N 3.997 124.562 120.570 -0.008 0.000 2.569 178 I HA 0.511 4.680 4.170 -0.000 0.000 0.290 178 I C -1.058 175.035 176.117 -0.041 0.000 1.088 178 I CA -0.430 60.861 61.300 -0.015 0.000 1.047 178 I CB 2.271 40.276 38.000 0.008 0.000 1.237 178 I HN 0.414 nan 8.210 nan 0.000 0.421 179 I N 4.872 125.432 120.570 -0.016 0.000 2.330 179 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 179 I C -0.203 175.959 176.117 0.075 0.000 1.001 179 I CA -0.511 60.786 61.300 -0.004 0.000 1.193 179 I CB 1.266 39.250 38.000 -0.027 0.000 1.345 179 I HN 0.491 nan 8.210 nan 0.000 0.461 180 N N 6.129 124.898 118.700 0.115 0.000 2.406 180 N HA 0.240 4.980 4.740 -0.000 0.000 0.251 180 N C -0.793 174.904 175.510 0.312 0.000 1.069 180 N CA -0.259 52.958 53.050 0.277 0.000 0.947 180 N CB 0.686 39.430 38.487 0.427 0.000 1.111 180 N HN 0.586 nan 8.380 nan 0.000 0.497 181 C N 2.592 122.045 119.300 0.255 0.000 2.955 181 C HA 0.187 4.646 4.460 -0.000 0.000 0.229 181 C C 1.587 176.726 174.990 0.248 0.000 1.842 181 C CA -0.518 58.658 59.018 0.262 0.000 1.539 181 C CB -1.315 26.538 27.740 0.187 0.000 2.869 181 C HN 0.828 nan 8.230 nan 0.000 0.503 182 T N -1.798 112.899 114.554 0.238 0.000 3.160 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.257 182 T C 1.380 176.262 174.700 0.304 0.000 1.147 182 T CA 0.918 63.163 62.100 0.241 0.000 1.064 182 T CB 0.054 69.027 68.868 0.175 0.000 0.949 182 T HN 1.049 nan 8.240 nan 0.000 0.526 183 G N 1.845 110.790 108.800 0.242 0.000 2.581 183 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.291 183 G C 0.955 175.839 174.900 -0.028 0.000 1.277 183 G CA 1.373 46.568 45.100 0.160 0.000 0.959 183 G HN 1.149 nan 8.290 nan 0.000 0.554 184 V N -3.137 116.599 119.914 -0.297 0.000 2.660 184 V HA -0.117 4.003 4.120 -0.000 0.000 0.257 184 V C 2.098 178.020 176.094 -0.287 0.000 1.088 184 V CA 2.656 64.711 62.300 -0.408 0.000 1.106 184 V CB -0.761 30.620 31.823 -0.738 0.000 0.686 184 V HN 0.670 nan 8.190 nan 0.000 0.481 185 W N 0.210 121.576 121.300 0.110 0.000 3.256 185 W HA 0.497 5.157 4.660 -0.000 0.000 0.269 185 W C 2.362 178.844 176.519 -0.062 0.000 1.310 185 W CA 0.123 57.503 57.345 0.058 0.000 1.673 185 W CB -0.507 28.980 29.460 0.047 0.000 1.115 185 W HN 0.432 nan 8.180 nan 0.000 0.686 186 A N 1.078 123.886 122.820 -0.021 0.000 2.024 186 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 186 A C 2.387 179.878 177.584 -0.154 0.000 1.164 186 A CA 2.019 53.913 52.037 -0.239 0.000 0.643 186 A CB -1.159 17.259 19.000 -0.970 0.000 0.806 186 A HN 0.270 nan 8.150 nan 0.000 0.451 187 G N -0.566 108.185 108.800 -0.081 0.000 2.450 187 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 187 G C 1.462 176.356 174.900 -0.010 0.000 1.130 187 G CA 1.189 46.281 45.100 -0.013 0.000 0.760 187 G HN 0.334 nan 8.290 nan 0.000 0.557 188 V N 0.794 120.702 119.914 -0.011 0.000 2.343 188 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 188 V C 2.759 178.798 176.094 -0.091 0.000 1.051 188 V CA 1.365 63.641 62.300 -0.041 0.000 1.036 188 V CB -0.259 31.548 31.823 -0.026 0.000 0.654 188 V HN 0.373 nan 8.190 nan 0.000 0.451 189 L N -0.793 120.345 121.223 -0.140 0.000 2.478 189 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 189 L C 0.955 177.734 176.870 -0.152 0.000 1.140 189 L CA 0.615 55.256 54.840 -0.333 0.000 0.842 189 L CB -0.008 41.636 42.059 -0.690 0.000 0.953 189 L HN 0.471 nan 8.230 nan 0.000 0.452 190 Q N 0.130 119.944 119.800 0.024 0.000 2.857 190 Q HA 0.186 4.526 4.340 -0.000 0.000 0.214 190 Q C -2.745 173.315 176.000 0.099 0.000 0.912 190 Q CA -1.219 54.671 55.803 0.144 0.000 1.183 190 Q CB 1.467 30.425 28.738 0.367 0.000 1.689 190 Q HN -0.187 nan 8.270 nan 0.000 0.565 191 P HA 0.072 nan 4.420 nan 0.000 0.264 191 P C -1.027 176.320 177.300 0.079 0.000 1.179 191 P CA 0.505 63.642 63.100 0.062 0.000 0.763 191 P CB 0.428 32.160 31.700 0.054 0.000 0.806 192 D N 3.197 123.645 120.400 0.081 0.000 2.452 192 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 192 D C -2.280 174.076 176.300 0.093 0.000 1.366 192 D CA -1.747 52.314 54.000 0.102 0.000 0.986 192 D CB 1.119 42.021 40.800 0.170 0.000 1.420 192 D HN 0.024 nan 8.370 nan 0.000 0.583 193 P HA 0.104 nan 4.420 nan 0.000 0.229 193 P C 1.585 178.929 177.300 0.073 0.000 1.160 193 P CA 0.287 63.428 63.100 0.069 0.000 0.777 193 P CB 0.514 32.247 31.700 0.055 0.000 0.814 194 L N -1.723 119.547 121.223 0.078 0.000 2.313 194 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 194 L C 1.058 177.982 176.870 0.090 0.000 1.119 194 L CA -0.041 54.845 54.840 0.076 0.000 0.809 194 L CB -0.361 41.738 42.059 0.067 0.000 0.933 194 L HN 0.046 nan 8.230 nan 0.000 0.449 195 L N 0.789 122.078 121.223 0.111 0.000 2.331 195 L HA 0.244 4.583 4.340 -0.000 0.000 0.278 195 L C -0.405 176.511 176.870 0.077 0.000 1.106 195 L CA 0.639 55.547 54.840 0.113 0.000 0.824 195 L CB 0.741 42.892 42.059 0.153 0.000 1.142 195 L HN 0.101 nan 8.230 nan 0.000 0.443 196 Q N 5.987 125.803 119.800 0.026 0.000 2.418 196 Q HA 0.469 4.809 4.340 -0.000 0.000 0.282 196 Q C -2.641 173.235 176.000 -0.207 0.000 1.044 196 Q CA -1.855 53.921 55.803 -0.045 0.000 0.813 196 Q CB 2.785 31.522 28.738 -0.001 0.000 1.428 196 Q HN 0.431 nan 8.270 nan 0.000 0.402 197 P HA 0.093 nan 4.420 nan 0.000 0.281 197 P C -0.566 176.534 177.300 -0.333 0.000 1.252 197 P CA -0.059 62.623 63.100 -0.696 0.000 0.778 197 P CB 0.788 31.470 31.700 -1.696 0.000 0.895 198 G N 3.835 112.506 108.800 -0.215 0.000 3.005 198 G HA2 0.222 4.182 3.960 -0.000 0.000 0.342 198 G HA3 0.222 4.182 3.960 -0.000 0.000 0.342 198 G C 0.147 174.899 174.900 -0.247 0.000 1.101 198 G CA -0.541 44.429 45.100 -0.216 0.000 1.225 198 G HN 0.474 nan 8.290 nan 0.000 0.462 199 R N 1.522 121.988 120.500 -0.057 0.000 2.643 199 R HA 0.467 4.806 4.340 -0.000 0.000 0.270 199 R C 0.054 176.275 176.300 -0.131 0.000 1.061 199 R CA 0.336 56.421 56.100 -0.025 0.000 1.107 199 R CB 0.640 31.015 30.300 0.125 0.000 0.999 199 R HN 0.465 nan 8.270 nan 0.000 0.460 200 G N 2.797 111.492 108.800 -0.175 0.000 2.753 200 G HA2 0.220 4.179 3.960 -0.000 0.000 0.295 200 G HA3 0.220 4.179 3.960 -0.000 0.000 0.295 200 G C -1.536 173.311 174.900 -0.088 0.000 1.437 200 G CA -0.603 44.433 45.100 -0.107 0.000 1.094 200 G HN 0.555 nan 8.290 nan 0.000 0.540 201 Q N 0.066 119.845 119.800 -0.035 0.000 2.204 201 Q HA 0.784 5.124 4.340 -0.000 0.000 0.254 201 Q C -0.051 175.956 176.000 0.011 0.000 0.981 201 Q CA -0.826 54.974 55.803 -0.006 0.000 0.897 201 Q CB 2.749 31.497 28.738 0.017 0.000 1.273 201 Q HN 0.731 nan 8.270 nan 0.000 0.464 202 I N -2.501 118.107 120.570 0.064 0.000 3.195 202 I HA 0.617 4.786 4.170 -0.000 0.000 0.313 202 I C -1.337 174.858 176.117 0.131 0.000 1.237 202 I CA -1.245 60.101 61.300 0.077 0.000 0.963 202 I CB 2.053 40.124 38.000 0.118 0.000 1.278 202 I HN 0.489 nan 8.210 nan 0.000 0.460 203 I N 2.006 122.652 120.570 0.126 0.000 2.533 203 I HA 0.426 4.595 4.170 -0.000 0.000 0.290 203 I C -0.612 175.609 176.117 0.173 0.000 1.056 203 I CA -0.713 60.675 61.300 0.146 0.000 1.057 203 I CB 2.224 40.312 38.000 0.147 0.000 1.240 203 I HN 0.520 nan 8.210 nan 0.000 0.423 204 K N 4.574 125.099 120.400 0.209 0.000 2.156 204 K HA 0.730 5.050 4.320 -0.000 0.000 0.271 204 K C -1.063 175.618 176.600 0.136 0.000 0.995 204 K CA -0.580 55.817 56.287 0.185 0.000 0.890 204 K CB 2.505 35.149 32.500 0.240 0.000 1.073 204 K HN 0.272 nan 8.250 nan 0.000 0.454 205 V N 1.701 121.676 119.914 0.102 0.000 3.007 205 V HA 0.119 4.238 4.120 -0.000 0.000 0.311 205 V C -1.309 174.802 176.094 0.030 0.000 1.120 205 V CA -0.849 61.507 62.300 0.094 0.000 0.980 205 V CB 2.415 34.322 31.823 0.141 0.000 1.033 205 V HN 0.730 nan 8.190 nan 0.000 0.429 206 D N 2.969 123.388 120.400 0.031 0.000 2.359 206 D HA 0.687 5.326 4.640 -0.000 0.000 0.230 206 D C -0.257 175.987 176.300 -0.093 0.000 1.118 206 D CA 0.103 54.097 54.000 -0.010 0.000 0.844 206 D CB 1.301 42.124 40.800 0.037 0.000 1.059 206 D HN 0.835 nan 8.370 nan 0.000 0.493 207 A N 4.833 127.476 122.820 -0.295 0.000 3.044 207 A HA 0.378 4.698 4.320 -0.000 0.000 0.289 207 A C -2.234 174.854 177.584 -0.825 0.000 1.236 207 A CA -0.853 50.655 52.037 -0.882 0.000 0.871 207 A CB 0.944 19.337 19.000 -1.012 0.000 1.424 207 A HN 0.403 nan 8.150 nan 0.000 0.564 208 P HA -0.107 nan 4.420 nan 0.000 0.226 208 P C 1.155 178.412 177.300 -0.072 0.000 1.153 208 P CA 1.050 64.061 63.100 -0.147 0.000 0.777 208 P CB -0.226 31.495 31.700 0.036 0.000 0.794 209 W N -0.640 120.683 121.300 0.038 0.000 2.825 209 W HA 0.148 4.808 4.660 -0.000 0.000 0.243 209 W C -0.019 176.525 176.519 0.041 0.000 1.293 209 W CA -0.241 57.125 57.345 0.034 0.000 1.403 209 W CB -1.396 28.082 29.460 0.029 0.000 1.134 209 W HN -0.246 nan 8.180 nan 0.000 0.666 210 L N 3.241 124.226 121.223 -0.396 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.004 177.839 176.870 -0.058 0.000 1.073 210 L CA -0.341 54.391 54.840 -0.181 0.000 0.822 210 L CB 0.822 42.706 42.059 -0.291 0.000 1.186 210 L HN -0.071 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.786 120.400 0.033 0.000 2.353 211 K HA 0.259 4.579 4.320 -0.000 0.000 0.195 211 K C -0.076 176.554 176.600 0.049 0.000 1.031 211 K CA 0.102 56.414 56.287 0.042 0.000 1.079 211 K CB 0.319 32.858 32.500 0.065 0.000 0.857 211 K HN 0.487 nan 8.250 nan 0.000 0.535 212 N N 0.919 119.657 118.700 0.063 0.000 2.265 212 N HA 0.272 5.012 4.740 -0.000 0.000 0.300 212 N C -0.549 174.991 175.510 0.050 0.000 1.148 212 N CA -0.658 52.398 53.050 0.010 0.000 0.772 212 N CB 1.400 39.917 38.487 0.049 0.000 1.434 212 N HN -0.099 nan 8.380 nan 0.000 0.481 213 F N -0.116 119.847 119.950 0.022 0.000 2.380 213 F HA 0.730 5.257 4.527 -0.000 0.000 0.325 213 F C -0.148 175.696 175.800 0.074 0.000 1.136 213 F CA -0.668 57.341 58.000 0.016 0.000 1.171 213 F CB 0.516 39.493 39.000 -0.039 0.000 1.230 213 F HN 0.224 nan 8.300 nan 0.000 0.554 214 I N 3.607 124.365 120.570 0.314 0.000 2.586 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 214 I C -1.159 175.036 176.117 0.131 0.000 1.147 214 I CA -0.476 60.917 61.300 0.155 0.000 1.047 214 I CB 2.090 40.112 38.000 0.037 0.000 1.244 214 I HN 0.598 nan 8.210 nan 0.000 0.429 215 I N 4.701 125.309 120.570 0.063 0.000 2.478 215 I HA 0.331 4.500 4.170 -0.000 0.000 0.287 215 I C -0.193 175.726 176.117 -0.330 0.000 1.042 215 I CA -0.329 60.940 61.300 -0.051 0.000 1.067 215 I CB 2.421 40.428 38.000 0.011 0.000 1.233 215 I HN 0.462 nan 8.210 nan 0.000 0.431 216 T N 3.947 118.273 114.554 -0.380 0.000 2.922 216 T HA 0.477 4.826 4.350 -0.000 0.000 0.285 216 T C -0.829 173.536 174.700 -0.559 0.000 1.005 216 T CA -0.335 61.471 62.100 -0.491 0.000 1.061 216 T CB 0.697 69.385 68.868 -0.300 0.000 1.007 216 T HN 0.421 nan 8.240 nan 0.000 0.502 217 H N 0.601 119.505 119.070 -0.277 0.000 2.679 217 H HA 0.506 5.062 4.556 -0.000 0.000 0.360 217 H C -1.024 174.318 175.328 0.023 0.000 1.105 217 H CA -0.753 55.199 56.048 -0.159 0.000 1.196 217 H CB 1.470 31.014 29.762 -0.364 0.000 1.636 217 H HN 0.387 nan 8.280 nan 0.000 0.531 218 D N 2.953 123.448 120.400 0.157 0.000 2.542 218 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 218 D C 0.592 176.953 176.300 0.102 0.000 1.222 218 D CA -0.416 53.661 54.000 0.129 0.000 0.895 218 D CB 1.280 42.130 40.800 0.084 0.000 1.207 218 D HN 0.515 nan 8.370 nan 0.000 0.558 219 L N 2.562 123.853 121.223 0.113 0.000 2.083 219 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 219 L C 2.007 178.893 176.870 0.026 0.000 1.083 219 L CA 0.996 55.878 54.840 0.071 0.000 0.752 219 L CB -0.079 42.024 42.059 0.074 0.000 0.899 219 L HN 0.451 nan 8.230 nan 0.000 0.433 220 E N 0.076 120.292 120.200 0.027 0.000 2.028 220 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 220 E C 2.234 178.835 176.600 0.001 0.000 0.988 220 E CA 0.775 57.182 56.400 0.011 0.000 0.799 220 E CB -0.112 29.596 29.700 0.014 0.000 0.755 220 E HN 0.289 nan 8.360 nan 0.000 0.447 221 R N 0.570 121.076 120.500 0.010 0.000 2.285 221 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 221 R C 0.130 176.417 176.300 -0.022 0.000 1.068 221 R CA 0.688 56.791 56.100 0.005 0.000 1.004 221 R CB -0.128 30.186 30.300 0.023 0.000 0.873 221 R HN 0.221 nan 8.270 nan 0.000 0.467 222 G N 0.486 109.255 108.800 -0.052 0.000 2.690 222 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.686 222 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.686 222 G C -0.458 174.330 174.900 -0.186 0.000 1.277 222 G CA -0.413 44.602 45.100 -0.142 0.000 0.799 222 G HN 0.258 nan 8.290 nan 0.000 0.613 223 I N 1.433 121.780 120.570 -0.370 0.000 2.752 223 I HA 0.274 4.443 4.170 -0.000 0.000 0.287 223 I C 1.370 177.292 176.117 -0.324 0.000 1.188 223 I CA 0.505 61.514 61.300 -0.486 0.000 1.427 223 I CB 0.047 37.582 38.000 -0.775 0.000 1.365 223 I HN 1.019 nan 8.210 nan 0.000 0.585 224 Y N 3.402 123.780 120.300 0.131 0.000 4.881 224 Y HA -0.281 4.269 4.550 -0.000 0.000 0.241 224 Y C 0.731 176.756 175.900 0.209 0.000 0.985 224 Y CA 0.360 58.634 58.100 0.290 0.000 1.976 224 Y CB -2.554 36.219 38.460 0.523 0.000 1.528 224 Y HN 0.619 nan 8.280 nan 0.000 0.581 225 N N 0.411 119.229 118.700 0.196 0.000 2.575 225 N HA 0.322 5.062 4.740 -0.000 0.000 0.275 225 N C -0.186 175.368 175.510 0.075 0.000 1.202 225 N CA 0.637 53.763 53.050 0.126 0.000 0.945 225 N CB 1.055 39.593 38.487 0.084 0.000 1.247 225 N HN 0.268 nan 8.380 nan 0.000 0.510 226 S N 0.265 116.009 115.700 0.073 0.000 2.547 226 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 226 S C -2.837 171.753 174.600 -0.016 0.000 1.150 226 S CA -1.058 57.159 58.200 0.030 0.000 0.850 226 S CB 1.361 64.579 63.200 0.030 0.000 1.118 226 S HN -0.109 nan 8.310 nan 0.000 0.461 227 P HA 0.261 nan 4.420 nan 0.000 0.265 227 P C -1.407 175.872 177.300 -0.035 0.000 1.187 227 P CA 0.346 63.383 63.100 -0.106 0.000 0.766 227 P CB -0.133 31.531 31.700 -0.060 0.000 0.820 228 Y N 0.362 120.631 120.300 -0.052 0.000 2.581 228 Y HA 0.766 5.316 4.550 -0.000 0.000 0.337 228 Y C -1.556 174.322 175.900 -0.035 0.000 1.108 228 Y CA -1.823 56.242 58.100 -0.059 0.000 1.033 228 Y CB 0.816 39.241 38.460 -0.059 0.000 1.318 228 Y HN 0.178 nan 8.280 nan 0.000 0.459 229 I N 4.299 125.034 120.570 0.274 0.000 2.534 229 I HA 0.551 4.721 4.170 -0.000 0.000 0.288 229 I C -1.193 175.033 176.117 0.181 0.000 1.077 229 I CA -0.798 60.610 61.300 0.179 0.000 1.051 229 I CB 2.211 40.263 38.000 0.088 0.000 1.234 229 I HN 0.635 nan 8.210 nan 0.000 0.425 230 I N 7.325 127.978 120.570 0.138 0.000 2.529 230 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 230 I C -2.602 173.541 176.117 0.044 0.000 1.088 230 I CA -1.794 59.560 61.300 0.090 0.000 1.062 230 I CB 2.493 40.484 38.000 -0.014 0.000 1.218 230 I HN 0.180 nan 8.210 nan 0.000 0.442 231 P HA 0.208 nan 4.420 nan 0.000 0.269 231 P C -0.000 177.295 177.300 -0.007 0.000 1.209 231 P CA 0.026 63.128 63.100 0.003 0.000 0.776 231 P CB 0.942 32.651 31.700 0.015 0.000 0.876 232 G N 0.656 109.440 108.800 -0.027 0.000 3.176 232 G HA2 0.374 4.333 3.960 -0.000 0.000 0.272 232 G HA3 0.374 4.333 3.960 -0.000 0.000 0.272 232 G C 0.562 175.438 174.900 -0.040 0.000 1.349 232 G CA -0.785 44.291 45.100 -0.039 0.000 0.953 232 G HN 0.359 nan 8.290 nan 0.000 0.559 233 L N -0.756 120.439 121.223 -0.047 0.000 1.994 233 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 233 L C 2.844 179.694 176.870 -0.034 0.000 1.071 233 L CA 1.432 56.246 54.840 -0.043 0.000 0.745 233 L CB -0.269 41.760 42.059 -0.050 0.000 0.892 233 L HN 0.498 nan 8.230 nan 0.000 0.431 234 Q N -1.342 118.438 119.800 -0.033 0.000 2.392 234 Q HA 0.317 4.657 4.340 -0.000 0.000 0.219 234 Q C 0.255 176.240 176.000 -0.025 0.000 0.895 234 Q CA 0.256 56.045 55.803 -0.024 0.000 0.929 234 Q CB 1.140 29.868 28.738 -0.017 0.000 1.077 234 Q HN 0.470 nan 8.270 nan 0.000 0.532 235 A N 0.070 122.872 122.820 -0.028 0.000 2.564 235 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 235 A C -1.175 176.390 177.584 -0.032 0.000 1.164 235 A CA -0.553 51.468 52.037 -0.027 0.000 0.712 235 A CB 1.471 20.471 19.000 -0.001 0.000 1.303 235 A HN -0.026 nan 8.150 nan 0.000 0.418 236 V N 0.779 120.673 119.914 -0.035 0.000 2.472 236 V HA 0.537 4.656 4.120 -0.000 0.000 0.290 236 V C 0.050 176.158 176.094 0.023 0.000 1.037 236 V CA -0.280 62.004 62.300 -0.027 0.000 0.908 236 V CB 1.620 33.395 31.823 -0.081 0.000 0.985 236 V HN 0.865 nan 8.190 nan 0.000 0.454 237 T N 6.225 120.804 114.554 0.043 0.000 2.749 237 T HA 0.551 4.900 4.350 -0.000 0.000 0.287 237 T C -0.474 174.296 174.700 0.117 0.000 0.970 237 T CA -0.298 61.853 62.100 0.085 0.000 0.980 237 T CB 0.794 69.715 68.868 0.088 0.000 0.924 237 T HN 0.190 nan 8.240 nan 0.000 0.456 238 L N 3.268 124.544 121.223 0.089 0.000 2.325 238 L HA 0.831 5.171 4.340 -0.000 0.000 0.279 238 L C 0.749 177.560 176.870 -0.099 0.000 1.054 238 L CA 0.297 55.150 54.840 0.022 0.000 0.804 238 L CB 1.287 43.374 42.059 0.048 0.000 1.200 238 L HN 0.876 nan 8.230 nan 0.000 0.436 239 G N 0.209 108.762 108.800 -0.411 0.000 2.682 239 G HA2 0.582 4.541 3.960 -0.000 0.000 0.303 239 G HA3 0.582 4.541 3.960 -0.000 0.000 0.303 239 G C -0.415 173.923 174.900 -0.937 0.000 1.341 239 G CA -0.042 44.593 45.100 -0.776 0.000 0.784 239 G HN 0.856 nan 8.290 nan 0.000 0.497 240 G N -0.985 107.355 108.800 -0.767 0.000 3.442 240 G HA2 0.503 4.463 3.960 -0.000 0.000 0.224 240 G HA3 0.503 4.463 3.960 -0.000 0.000 0.224 240 G C -0.098 174.768 174.900 -0.058 0.000 0.988 240 G CA 1.069 45.953 45.100 -0.359 0.000 1.133 240 G HN 1.801 nan 8.290 nan 0.000 0.659 241 T N -2.012 112.558 114.554 0.027 0.000 2.912 241 T HA 0.761 5.110 4.350 -0.000 0.000 0.299 241 T C -1.642 173.188 174.700 0.216 0.000 1.052 241 T CA -1.069 61.100 62.100 0.116 0.000 0.996 241 T CB 2.696 71.602 68.868 0.063 0.000 1.070 241 T HN 0.977 nan 8.240 nan 0.000 0.465 242 F N 2.051 122.056 119.950 0.091 0.000 2.831 242 F HA 0.486 5.013 4.527 -0.000 0.000 0.346 242 F C -1.179 174.658 175.800 0.062 0.000 1.224 242 F CA -0.688 57.375 58.000 0.104 0.000 1.048 242 F CB 2.003 41.090 39.000 0.146 0.000 1.339 242 F HN 0.737 nan 8.300 nan 0.000 0.514 243 Q N 5.386 125.349 119.800 0.272 0.000 2.394 243 Q HA 0.502 4.842 4.340 -0.000 0.000 0.261 243 Q C -0.912 175.179 176.000 0.151 0.000 1.023 243 Q CA -0.893 55.030 55.803 0.201 0.000 0.720 243 Q CB 2.649 31.457 28.738 0.118 0.000 1.241 243 Q HN 0.399 nan 8.270 nan 0.000 0.483 244 V N 1.626 121.654 119.914 0.190 0.000 2.655 244 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 244 V C 1.427 177.541 176.094 0.034 0.000 1.044 244 V CA 1.241 63.609 62.300 0.114 0.000 1.095 244 V CB 0.639 32.544 31.823 0.136 0.000 0.952 244 V HN 1.116 nan 8.190 nan 0.000 0.485 245 G N 3.693 112.462 108.800 -0.051 0.000 2.205 245 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 245 G C 0.369 175.232 174.900 -0.062 0.000 0.980 245 G CA 0.284 45.358 45.100 -0.045 0.000 0.632 245 G HN 0.785 nan 8.290 nan 0.000 0.533 246 N N 0.022 118.681 118.700 -0.069 0.000 2.422 246 N HA 0.343 5.082 4.740 -0.000 0.000 0.264 246 N C 0.384 175.846 175.510 -0.080 0.000 1.063 246 N CA -0.677 52.384 53.050 0.018 0.000 0.959 246 N CB 0.337 38.878 38.487 0.090 0.000 1.087 246 N HN 0.313 nan 8.380 nan 0.000 0.483 247 W N 1.779 123.080 121.300 0.002 0.000 3.239 247 W HA 0.277 4.937 4.660 -0.000 0.000 0.348 247 W C -0.005 176.611 176.519 0.162 0.000 1.183 247 W CA -0.588 56.663 57.345 -0.157 0.000 1.819 247 W CB 0.109 29.433 29.460 -0.227 0.000 1.091 247 W HN 0.367 nan 8.180 nan 0.000 0.629 248 N N 1.773 120.737 118.700 0.439 0.000 2.427 248 N HA -0.038 4.702 4.740 -0.000 0.000 0.269 248 N C 1.091 176.876 175.510 0.458 0.000 1.235 248 N CA 0.450 53.725 53.050 0.375 0.000 0.934 248 N CB 0.493 39.118 38.487 0.230 0.000 1.121 248 N HN 0.466 nan 8.380 nan 0.000 0.480 249 E N 1.411 121.888 120.200 0.462 0.000 2.489 249 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 249 E C 0.070 176.755 176.600 0.142 0.000 1.057 249 E CA 0.115 56.709 56.400 0.324 0.000 0.866 249 E CB 0.318 30.293 29.700 0.458 0.000 0.916 249 E HN 0.336 nan 8.360 nan 0.000 0.500 250 I N 2.881 123.532 120.570 0.134 0.000 2.428 250 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 250 I C 0.322 176.466 176.117 0.046 0.000 1.019 250 I CA -0.752 60.595 61.300 0.078 0.000 1.351 250 I CB 0.554 38.600 38.000 0.076 0.000 1.412 250 I HN 0.039 nan 8.210 nan 0.000 0.513 251 N N 5.210 123.919 118.700 0.015 0.000 2.513 251 N HA 0.043 4.783 4.740 -0.000 0.000 0.268 251 N C -0.198 175.317 175.510 0.008 0.000 1.180 251 N CA -0.079 52.971 53.050 0.000 0.000 0.948 251 N CB 0.523 38.986 38.487 -0.039 0.000 1.083 251 N HN 0.620 nan 8.380 nan 0.000 0.455 252 N N 0.458 119.174 118.700 0.027 0.000 2.361 252 N HA 0.268 5.008 4.740 -0.000 0.000 0.302 252 N C 0.777 176.311 175.510 0.040 0.000 1.074 252 N CA -0.798 52.270 53.050 0.030 0.000 0.850 252 N CB 1.655 40.170 38.487 0.045 0.000 1.228 252 N HN 0.498 nan 8.380 nan 0.000 0.491 253 I N 0.758 121.337 120.570 0.016 0.000 2.567 253 I HA -0.254 3.916 4.170 -0.000 0.000 0.257 253 I C 1.493 177.667 176.117 0.096 0.000 1.184 253 I CA 1.270 62.584 61.300 0.023 0.000 1.451 253 I CB 0.010 37.994 38.000 -0.026 0.000 1.089 253 I HN 0.690 nan 8.210 nan 0.000 0.441 254 Q N 0.147 119.993 119.800 0.075 0.000 2.123 254 Q HA -0.194 4.146 4.340 -0.000 0.000 0.199 254 Q C 1.605 177.662 176.000 0.095 0.000 0.966 254 Q CA 1.473 57.326 55.803 0.082 0.000 0.845 254 Q CB -0.090 28.685 28.738 0.062 0.000 0.907 254 Q HN 0.509 nan 8.270 nan 0.000 0.439 255 D N -0.056 120.398 120.400 0.091 0.000 2.117 255 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 255 D C 1.720 178.077 176.300 0.096 0.000 0.987 255 D CA 1.266 55.313 54.000 0.078 0.000 0.829 255 D CB -0.280 40.557 40.800 0.063 0.000 0.961 255 D HN 0.361 nan 8.370 nan 0.000 0.460 256 H N 0.923 120.008 119.070 0.025 0.000 2.319 256 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 256 H C 1.677 177.056 175.328 0.086 0.000 1.092 256 H CA 2.006 58.075 56.048 0.034 0.000 1.302 256 H CB 0.055 29.809 29.762 -0.012 0.000 1.373 256 H HN -0.045 nan 8.280 nan 0.000 0.497 257 N N -0.439 118.370 118.700 0.182 0.000 2.166 257 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 257 N C 2.157 177.720 175.510 0.089 0.000 1.019 257 N CA 1.853 54.986 53.050 0.139 0.000 0.856 257 N CB -0.771 37.815 38.487 0.164 0.000 0.993 257 N HN 0.698 nan 8.380 nan 0.000 0.426 258 T N -1.014 113.578 114.554 0.063 0.000 2.904 258 T HA 0.064 4.414 4.350 -0.000 0.000 0.267 258 T C 2.068 176.774 174.700 0.009 0.000 1.059 258 T CA 0.485 62.609 62.100 0.040 0.000 1.137 258 T CB -0.318 68.572 68.868 0.036 0.000 0.879 258 T HN 0.104 nan 8.240 nan 0.000 0.467 259 I N -0.569 119.996 120.570 -0.009 0.000 2.202 259 I HA -0.036 4.134 4.170 -0.000 0.000 0.242 259 I C 2.590 178.693 176.117 -0.025 0.000 1.091 259 I CA 1.325 62.597 61.300 -0.048 0.000 1.368 259 I CB -0.425 37.538 38.000 -0.062 0.000 1.058 259 I HN 0.430 nan 8.210 nan 0.000 0.410 260 W N 2.519 123.679 121.300 -0.234 0.000 2.355 260 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 260 W C 2.156 178.615 176.519 -0.099 0.000 1.206 260 W CA 1.641 58.862 57.345 -0.206 0.000 1.284 260 W CB -0.092 29.166 29.460 -0.336 0.000 1.145 260 W HN 0.182 nan 8.180 nan 0.000 0.502 261 E N -0.367 119.834 120.200 0.001 0.000 2.150 261 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 261 E C 2.387 178.912 176.600 -0.126 0.000 0.985 261 E CA 1.117 57.466 56.400 -0.084 0.000 0.814 261 E CB -0.661 29.060 29.700 0.035 0.000 0.752 261 E HN 0.339 nan 8.360 nan 0.000 0.466 262 G N 0.840 109.586 108.800 -0.090 0.000 2.404 262 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 262 G C 1.706 176.542 174.900 -0.107 0.000 1.174 262 G CA 0.770 45.828 45.100 -0.069 0.000 0.780 262 G HN 0.297 nan 8.290 nan 0.000 0.537 263 C N -0.342 118.854 119.300 -0.174 0.000 2.446 263 C HA -0.036 4.423 4.460 -0.000 0.000 0.277 263 C C 3.001 177.839 174.990 -0.253 0.000 1.275 263 C CA 0.594 59.497 59.018 -0.192 0.000 1.727 263 C CB -1.207 26.399 27.740 -0.223 0.000 2.010 263 C HN 0.584 nan 8.230 nan 0.000 0.486 264 C N 0.807 119.843 119.300 -0.440 0.000 2.410 264 C HA -0.108 4.352 4.460 -0.000 0.000 0.281 264 C C 2.964 177.830 174.990 -0.207 0.000 1.318 264 C CA 1.307 60.051 59.018 -0.457 0.000 1.776 264 C CB -1.561 25.728 27.740 -0.752 0.000 1.942 264 C HN 0.648 nan 8.230 nan 0.000 0.508 265 R N -0.425 119.993 120.500 -0.137 0.000 2.127 265 R HA -0.015 4.325 4.340 -0.000 0.000 0.217 265 R C 2.009 178.311 176.300 0.004 0.000 1.074 265 R CA 0.974 57.045 56.100 -0.049 0.000 0.991 265 R CB -0.298 29.988 30.300 -0.023 0.000 0.895 265 R HN 0.485 nan 8.270 nan 0.000 0.450 266 L N 0.428 121.655 121.223 0.007 0.000 2.270 266 L HA 0.121 4.461 4.340 -0.000 0.000 0.210 266 L C -0.235 176.676 176.870 0.067 0.000 1.104 266 L CA 1.468 56.351 54.840 0.072 0.000 0.804 266 L CB 0.368 42.450 42.059 0.039 0.000 0.937 266 L HN -0.005 nan 8.230 nan 0.000 0.450 267 E N -1.109 119.096 120.200 0.009 0.000 2.768 267 E HA 0.264 4.614 4.350 -0.000 0.000 0.290 267 E C -2.189 174.411 176.600 0.001 0.000 1.100 267 E CA -2.069 54.352 56.400 0.035 0.000 0.768 267 E CB 1.247 30.973 29.700 0.043 0.000 1.501 267 E HN 0.004 nan 8.360 nan 0.000 0.384 268 P HA -0.112 nan 4.420 nan 0.000 0.221 268 P C 1.197 178.513 177.300 0.026 0.000 1.145 268 P CA 1.264 64.358 63.100 -0.011 0.000 0.795 268 P CB 0.113 31.808 31.700 -0.008 0.000 0.775 269 T N -3.648 110.959 114.554 0.089 0.000 3.113 269 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 269 T C 1.638 176.512 174.700 0.289 0.000 1.143 269 T CA 0.490 62.674 62.100 0.140 0.000 1.090 269 T CB -1.231 67.748 68.868 0.184 0.000 0.922 269 T HN 0.062 nan 8.240 nan 0.000 0.521 270 L N 0.811 122.147 121.223 0.189 0.000 2.353 270 L HA -0.045 4.295 4.340 -0.000 0.000 0.220 270 L C 2.860 179.840 176.870 0.184 0.000 1.133 270 L CA 1.224 56.148 54.840 0.140 0.000 0.798 270 L CB -0.618 41.318 42.059 -0.205 0.000 0.922 270 L HN 0.391 nan 8.230 nan 0.000 0.445 271 K N 0.605 121.085 120.400 0.134 0.000 2.107 271 K HA -0.253 4.066 4.320 -0.000 0.000 0.211 271 K C 0.896 177.641 176.600 0.242 0.000 1.049 271 K CA 2.129 58.520 56.287 0.175 0.000 0.927 271 K CB -0.071 32.483 32.500 0.090 0.000 0.714 271 K HN 0.374 nan 8.250 nan 0.000 0.452 272 D N 0.263 120.805 120.400 0.236 0.000 2.340 272 D HA 0.100 4.739 4.640 -0.000 0.000 0.217 272 D C -0.023 176.502 176.300 0.373 0.000 1.081 272 D CA 0.201 54.342 54.000 0.235 0.000 0.842 272 D CB 0.482 41.339 40.800 0.096 0.000 0.934 272 D HN 0.323 nan 8.370 nan 0.000 0.511 273 A N 1.119 124.214 122.820 0.458 0.000 2.425 273 A HA 0.201 4.520 4.320 -0.000 0.000 0.249 273 A C 0.430 178.187 177.584 0.289 0.000 1.084 273 A CA -0.139 52.134 52.037 0.394 0.000 0.781 273 A CB 0.567 19.766 19.000 0.331 0.000 1.019 273 A HN -0.083 nan 8.150 nan 0.000 0.490 274 K N 1.942 122.458 120.400 0.193 0.000 2.234 274 K HA 0.398 4.718 4.320 -0.000 0.000 0.282 274 K C -0.800 175.854 176.600 0.090 0.000 1.039 274 K CA 0.024 56.382 56.287 0.117 0.000 0.928 274 K CB 1.221 33.776 32.500 0.092 0.000 1.039 274 K HN 0.608 nan 8.250 nan 0.000 0.470 275 I N 3.686 124.273 120.570 0.030 0.000 2.416 275 I HA -0.058 4.111 4.170 -0.000 0.000 0.288 275 I C 1.418 177.543 176.117 0.014 0.000 1.051 275 I CA -0.134 61.173 61.300 0.012 0.000 1.375 275 I CB 1.145 39.094 38.000 -0.086 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.140 123.078 119.914 0.042 0.000 3.565 276 V HA 0.589 4.709 4.120 -0.000 0.000 0.260 276 V C 0.626 176.734 176.094 0.024 0.000 1.231 276 V CA 0.689 63.013 62.300 0.040 0.000 1.100 276 V CB 0.041 31.902 31.823 0.064 0.000 0.807 276 V HN 0.874 nan 8.190 nan 0.000 0.454 277 G N -0.540 108.259 108.800 -0.003 0.000 2.338 277 G HA2 0.509 4.469 3.960 -0.000 0.000 0.295 277 G HA3 0.509 4.469 3.960 -0.000 0.000 0.295 277 G C -1.926 172.781 174.900 -0.322 0.000 1.461 277 G CA -0.634 44.351 45.100 -0.192 0.000 0.817 277 G HN 0.243 nan 8.290 nan 0.000 0.556 278 E N -0.737 119.011 120.200 -0.753 0.000 2.340 278 E HA 0.632 4.982 4.350 -0.000 0.000 0.273 278 E C -1.718 174.364 176.600 -0.864 0.000 0.891 278 E CA -0.663 55.438 56.400 -0.498 0.000 0.757 278 E CB 2.907 32.495 29.700 -0.186 0.000 1.231 278 E HN 0.485 nan 8.360 nan 0.000 0.439 279 Y N -0.655 119.644 120.300 -0.003 0.000 2.638 279 Y HA 0.455 5.005 4.550 -0.000 0.000 0.335 279 Y C 0.032 175.902 175.900 -0.050 0.000 1.155 279 Y CA -0.863 57.224 58.100 -0.023 0.000 1.046 279 Y CB 2.321 40.763 38.460 -0.031 0.000 1.303 279 Y HN 0.540 nan 8.280 nan 0.000 0.460 280 T N -1.204 113.391 114.554 0.068 0.000 2.896 280 T HA 0.947 5.297 4.350 -0.000 0.000 0.297 280 T C -0.557 174.014 174.700 -0.217 0.000 1.108 280 T CA -0.410 61.638 62.100 -0.086 0.000 1.004 280 T CB 2.064 70.852 68.868 -0.135 0.000 1.159 280 T HN 1.280 nan 8.240 nan 0.000 0.499 281 G N 0.598 109.150 108.800 -0.412 0.000 2.623 281 G HA2 0.585 4.544 3.960 -0.000 0.000 0.290 281 G HA3 0.585 4.544 3.960 -0.000 0.000 0.290 281 G C -1.993 172.469 174.900 -0.731 0.000 1.437 281 G CA -0.900 43.878 45.100 -0.537 0.000 0.798 281 G HN 0.578 nan 8.290 nan 0.000 0.488 282 F N 0.898 120.753 119.950 -0.158 0.000 2.361 282 F HA 0.562 5.089 4.527 -0.000 0.000 0.364 282 F C 1.011 176.613 175.800 -0.330 0.000 1.117 282 F CA -0.850 56.955 58.000 -0.324 0.000 1.071 282 F CB 1.586 40.280 39.000 -0.509 0.000 1.188 282 F HN 0.098 nan 8.300 nan 0.000 0.464 283 R N 4.364 124.754 120.500 -0.183 0.000 2.537 283 R HA 0.184 4.524 4.340 -0.000 0.000 0.280 283 R C -2.339 173.874 176.300 -0.146 0.000 1.058 283 R CA -1.343 54.651 56.100 -0.176 0.000 1.057 283 R CB 0.214 30.349 30.300 -0.277 0.000 0.973 283 R HN 0.269 nan 8.270 nan 0.000 0.438 284 P HA 0.046 nan 4.420 nan 0.000 0.256 284 P C -0.597 176.695 177.300 -0.014 0.000 1.689 284 P CA -0.121 62.929 63.100 -0.082 0.000 1.124 284 P CB 0.511 32.206 31.700 -0.009 0.000 1.766 285 V N 4.950 124.865 119.914 0.003 0.000 2.637 285 V HA 0.250 4.369 4.120 -0.000 0.000 0.296 285 V C 0.952 177.105 176.094 0.099 0.000 1.046 285 V CA 0.418 62.780 62.300 0.104 0.000 1.066 285 V CB 0.064 31.978 31.823 0.151 0.000 0.968 285 V HN 0.533 nan 8.190 nan 0.000 0.483 286 R N 4.025 124.601 120.500 0.126 0.000 2.664 286 R HA 0.332 4.672 4.340 -0.000 0.000 0.266 286 R C -2.433 173.945 176.300 0.130 0.000 1.046 286 R CA -1.079 55.083 56.100 0.104 0.000 0.885 286 R CB 2.012 32.352 30.300 0.068 0.000 1.254 286 R HN 0.403 nan 8.270 nan 0.000 0.465 287 P HA -0.098 nan 4.420 nan 0.000 0.222 287 P C -0.927 176.442 177.300 0.114 0.000 1.147 287 P CA 0.899 64.064 63.100 0.108 0.000 0.790 287 P CB 0.228 31.969 31.700 0.068 0.000 0.780 288 Q N -3.010 116.844 119.800 0.090 0.000 2.545 288 Q HA 0.330 4.670 4.340 -0.000 0.000 0.273 288 Q C -1.257 174.761 176.000 0.030 0.000 0.975 288 Q CA -0.960 54.897 55.803 0.089 0.000 0.876 288 Q CB 1.085 29.857 28.738 0.055 0.000 1.472 288 Q HN -0.363 nan 8.270 nan 0.000 0.389 289 V N 1.809 121.759 119.914 0.060 0.000 2.694 289 V HA 0.021 4.140 4.120 -0.000 0.000 0.306 289 V C 0.502 176.513 176.094 -0.138 0.000 1.054 289 V CA 0.368 62.604 62.300 -0.107 0.000 1.161 289 V CB 0.498 32.333 31.823 0.019 0.000 0.916 289 V HN 0.690 nan 8.190 nan 0.000 0.490 290 R N 4.756 125.031 120.500 -0.376 0.000 2.196 290 R HA 0.539 4.878 4.340 -0.000 0.000 0.340 290 R C -1.217 174.919 176.300 -0.274 0.000 1.043 290 R CA -0.614 55.248 56.100 -0.396 0.000 0.883 290 R CB 0.566 30.375 30.300 -0.819 0.000 1.078 290 R HN 0.508 nan 8.270 nan 0.000 0.462 291 L N 4.958 126.144 121.223 -0.062 0.000 2.518 291 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 291 L C -1.729 175.182 176.870 0.069 0.000 0.982 291 L CA -0.128 54.719 54.840 0.012 0.000 0.873 291 L CB 1.280 43.332 42.059 -0.013 0.000 1.198 291 L HN 0.876 nan 8.230 nan 0.000 0.427 292 E N 3.032 123.290 120.200 0.097 0.000 2.396 292 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 292 E C -1.566 175.100 176.600 0.110 0.000 1.065 292 E CA -1.103 55.358 56.400 0.101 0.000 0.831 292 E CB 1.345 31.104 29.700 0.099 0.000 1.272 292 E HN 0.570 nan 8.360 nan 0.000 0.443 293 R N 0.986 121.521 120.500 0.058 0.000 2.459 293 R HA 0.385 4.724 4.340 -0.000 0.000 0.281 293 R C -0.807 175.505 176.300 0.020 0.000 1.050 293 R CA -0.153 55.953 56.100 0.009 0.000 1.055 293 R CB 1.198 31.497 30.300 -0.001 0.000 1.045 293 R HN 0.707 nan 8.270 nan 0.000 0.495 294 E N 2.384 122.565 120.200 -0.031 0.000 2.335 294 E HA 0.125 4.474 4.350 -0.000 0.000 0.280 294 E C -1.527 175.036 176.600 -0.062 0.000 0.918 294 E CA -0.598 55.796 56.400 -0.010 0.000 0.765 294 E CB 1.639 31.375 29.700 0.060 0.000 1.218 294 E HN 0.641 nan 8.360 nan 0.000 0.425 295 Q N 2.899 122.668 119.800 -0.052 0.000 2.214 295 Q HA 0.595 4.935 4.340 -0.000 0.000 0.251 295 Q C -0.562 175.381 176.000 -0.095 0.000 0.936 295 Q CA -0.707 55.055 55.803 -0.069 0.000 0.894 295 Q CB 1.918 30.621 28.738 -0.059 0.000 1.252 295 Q HN 0.429 nan 8.270 nan 0.000 0.448 296 L N 1.791 122.947 121.223 -0.112 0.000 2.470 296 L HA 0.488 4.828 4.340 -0.000 0.000 0.268 296 L C -0.693 175.985 176.870 -0.319 0.000 0.964 296 L CA -0.644 54.050 54.840 -0.244 0.000 0.839 296 L CB 2.113 44.051 42.059 -0.201 0.000 1.276 296 L HN 0.465 nan 8.230 nan 0.000 0.403 297 R N 3.030 123.273 120.500 -0.428 0.000 2.265 297 R HA 0.494 4.833 4.340 -0.000 0.000 0.314 297 R C -1.371 174.591 176.300 -0.564 0.000 1.053 297 R CA -0.183 55.723 56.100 -0.323 0.000 0.931 297 R CB 0.832 31.008 30.300 -0.207 0.000 1.024 297 R HN 0.287 nan 8.270 nan 0.000 0.457 298 F N 2.141 122.101 119.950 0.016 0.000 2.824 298 F HA 0.276 4.803 4.527 -0.000 0.000 0.375 298 F C 1.077 176.886 175.800 0.015 0.000 1.190 298 F CA -0.189 57.825 58.000 0.023 0.000 1.180 298 F CB 1.436 40.455 39.000 0.032 0.000 1.477 298 F HN 0.890 nan 8.300 nan 0.000 0.542 299 G N 1.522 110.395 108.800 0.122 0.000 3.274 299 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.313 299 G C 0.853 175.775 174.900 0.038 0.000 1.295 299 G CA 0.409 45.551 45.100 0.070 0.000 1.004 299 G HN 0.432 nan 8.290 nan 0.000 0.614 300 S N 1.334 117.062 115.700 0.046 0.000 2.506 300 S HA 0.588 5.057 4.470 -0.000 0.000 0.245 300 S C 0.052 174.673 174.600 0.035 0.000 1.088 300 S CA 0.747 58.964 58.200 0.028 0.000 1.099 300 S CB 0.307 63.519 63.200 0.021 0.000 0.805 300 S HN 1.629 nan 8.310 nan 0.000 0.461 301 S N 1.284 117.017 115.700 0.055 0.000 2.677 301 S HA 0.488 4.958 4.470 -0.000 0.000 0.283 301 S C -1.088 173.546 174.600 0.057 0.000 1.159 301 S CA -1.025 57.214 58.200 0.064 0.000 1.001 301 S CB 0.873 64.133 63.200 0.099 0.000 1.032 301 S HN 0.117 nan 8.310 nan 0.000 0.487 302 N N 2.131 120.843 118.700 0.020 0.000 2.499 302 N HA 0.561 5.301 4.740 -0.000 0.000 0.281 302 N C -0.827 174.699 175.510 0.028 0.000 1.098 302 N CA -0.017 53.030 53.050 -0.005 0.000 0.979 302 N CB 1.543 40.015 38.487 -0.025 0.000 1.121 302 N HN 0.723 nan 8.380 nan 0.000 0.466 303 T N 1.347 115.926 114.554 0.041 0.000 2.991 303 T HA 0.219 4.569 4.350 -0.000 0.000 0.303 303 T C -0.506 174.199 174.700 0.007 0.000 1.015 303 T CA -0.754 61.382 62.100 0.060 0.000 1.007 303 T CB 1.807 70.773 68.868 0.163 0.000 1.034 303 T HN 0.216 nan 8.240 nan 0.000 0.446 304 E N 1.778 121.964 120.200 -0.022 0.000 2.343 304 E HA 0.541 4.891 4.350 -0.000 0.000 0.269 304 E C -0.493 176.049 176.600 -0.097 0.000 1.047 304 E CA -0.395 55.970 56.400 -0.059 0.000 0.874 304 E CB 1.792 31.462 29.700 -0.050 0.000 1.033 304 E HN 0.295 nan 8.360 nan 0.000 0.409 305 V N 3.482 123.291 119.914 -0.175 0.000 2.760 305 V HA 0.460 4.580 4.120 -0.000 0.000 0.309 305 V C -0.259 175.642 176.094 -0.322 0.000 1.077 305 V CA -0.667 61.442 62.300 -0.318 0.000 0.910 305 V CB 1.907 33.389 31.823 -0.569 0.000 1.008 305 V HN 0.479 nan 8.190 nan 0.000 0.424 306 I N 3.441 123.838 120.570 -0.288 0.000 2.478 306 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 306 I C -0.763 175.238 176.117 -0.193 0.000 1.042 306 I CA -0.543 60.648 61.300 -0.181 0.000 1.067 306 I CB 1.916 39.889 38.000 -0.045 0.000 1.233 306 I HN 0.666 nan 8.210 nan 0.000 0.431 307 H N 4.538 123.643 119.070 0.059 0.000 2.481 307 H HA 0.418 4.974 4.556 -0.000 0.000 0.339 307 H C -0.156 175.219 175.328 0.077 0.000 1.131 307 H CA -0.366 55.762 56.048 0.134 0.000 1.301 307 H CB 0.985 30.821 29.762 0.123 0.000 1.476 307 H HN 0.388 nan 8.280 nan 0.000 0.529 308 N N 2.437 121.328 118.700 0.318 0.000 2.793 308 N HA 0.092 4.832 4.740 -0.000 0.000 0.251 308 N C -2.026 173.710 175.510 0.377 0.000 1.308 308 N CA -0.574 52.601 53.050 0.208 0.000 0.781 308 N CB 0.239 38.827 38.487 0.169 0.000 1.439 308 N HN 0.621 nan 8.380 nan 0.000 0.562 309 Y N -0.802 119.563 120.300 0.109 0.000 2.713 309 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 309 Y C 0.583 176.341 175.900 -0.238 0.000 1.222 309 Y CA -0.684 57.452 58.100 0.060 0.000 1.061 309 Y CB 0.731 39.272 38.460 0.134 0.000 1.314 309 Y HN 0.298 nan 8.280 nan 0.000 0.453 310 G N 0.673 109.499 108.800 0.044 0.000 2.141 310 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.195 310 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.195 310 G C -0.269 174.453 174.900 -0.297 0.000 1.012 310 G CA 0.193 45.238 45.100 -0.092 0.000 0.696 310 G HN 1.092 nan 8.290 nan 0.000 0.508 311 H N 0.324 119.326 119.070 -0.113 0.000 2.556 311 H HA 0.412 4.968 4.556 -0.000 0.000 0.268 311 H C 2.240 177.077 175.328 -0.818 0.000 0.996 311 H CA 1.259 57.043 56.048 -0.441 0.000 1.157 311 H CB 0.004 29.596 29.762 -0.284 0.000 1.355 311 H HN 1.243 nan 8.280 nan 0.000 0.597 312 G N 0.647 109.276 108.800 -0.286 0.000 2.602 312 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.306 312 G C 1.380 176.235 174.900 -0.076 0.000 1.301 312 G CA 0.170 45.212 45.100 -0.095 0.000 0.974 312 G HN 0.595 nan 8.290 nan 0.000 0.547 313 G N -0.579 108.375 108.800 0.257 0.000 3.332 313 G HA2 0.437 4.397 3.960 -0.000 0.000 0.242 313 G HA3 0.437 4.397 3.960 -0.000 0.000 0.242 313 G C 0.520 175.538 174.900 0.196 0.000 1.276 313 G CA 1.349 46.660 45.100 0.353 0.000 0.988 313 G HN 1.527 nan 8.290 nan 0.000 0.517 314 Y N -4.402 115.880 120.300 -0.030 0.000 2.863 314 Y HA 0.409 4.958 4.550 -0.000 0.000 0.254 314 Y C 1.521 177.387 175.900 -0.057 0.000 1.124 314 Y CA -0.877 57.134 58.100 -0.149 0.000 1.203 314 Y CB -0.124 38.135 38.460 -0.336 0.000 1.269 314 Y HN -0.077 nan 8.280 nan 0.000 0.586 315 G N 1.733 110.479 108.800 -0.089 0.000 2.422 315 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 315 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 315 G C 1.329 176.246 174.900 0.029 0.000 1.146 315 G CA 1.389 46.449 45.100 -0.067 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 L N 0.286 121.523 121.223 0.024 0.000 2.056 316 L HA -0.051 4.288 4.340 -0.000 0.000 0.207 316 L C 3.122 180.131 176.870 0.231 0.000 1.078 316 L CA 1.430 56.323 54.840 0.088 0.000 0.749 316 L CB -0.766 41.290 42.059 -0.005 0.000 0.901 316 L HN 0.130 nan 8.230 nan 0.000 0.433 317 T N -0.381 114.172 114.554 -0.002 0.000 2.897 317 T HA -0.169 4.180 4.350 -0.000 0.000 0.271 317 T C 1.610 176.322 174.700 0.020 0.000 1.084 317 T CA 1.372 63.293 62.100 -0.298 0.000 1.123 317 T CB 0.039 68.479 68.868 -0.713 0.000 0.865 317 T HN 0.287 nan 8.240 nan 0.000 0.496 318 I N 0.282 120.974 120.570 0.203 0.000 4.442 318 I HA 0.083 4.253 4.170 -0.000 0.000 0.331 318 I C 2.113 178.349 176.117 0.198 0.000 1.364 318 I CA -0.169 61.298 61.300 0.278 0.000 1.207 318 I CB 0.203 38.433 38.000 0.382 0.000 1.298 318 I HN 0.297 nan 8.210 nan 0.000 0.463 319 H N 0.444 119.591 119.070 0.128 0.000 2.394 319 H HA -0.318 4.238 4.556 -0.000 0.000 0.297 319 H C 1.796 177.195 175.328 0.118 0.000 1.113 319 H CA 1.932 58.013 56.048 0.056 0.000 1.277 319 H CB -0.952 28.883 29.762 0.122 0.000 1.370 319 H HN 0.639 nan 8.280 nan 0.000 0.506 320 W N 2.707 123.564 121.300 -0.737 0.000 2.418 320 W HA -0.054 4.605 4.660 -0.000 0.000 0.292 320 W C 2.513 178.868 176.519 -0.273 0.000 1.213 320 W CA 1.412 58.439 57.345 -0.530 0.000 1.283 320 W CB -0.294 28.775 29.460 -0.652 0.000 1.119 320 W HN 0.372 nan 8.180 nan 0.000 0.542 321 G N 0.359 109.101 108.800 -0.097 0.000 2.418 321 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.217 321 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.217 321 G C 1.450 175.940 174.900 -0.684 0.000 1.158 321 G CA 1.460 46.464 45.100 -0.161 0.000 0.771 321 G HN 0.325 nan 8.290 nan 0.000 0.545 322 C N 0.992 119.874 119.300 -0.698 0.000 2.429 322 C HA 0.198 4.657 4.460 -0.000 0.000 0.277 322 C C 3.536 178.209 174.990 -0.528 0.000 1.262 322 C CA 0.667 59.208 59.018 -0.795 0.000 1.733 322 C CB -1.025 26.455 27.740 -0.434 0.000 2.010 322 C HN 0.568 nan 8.230 nan 0.000 0.483 323 A N 0.597 123.135 122.820 -0.471 0.000 1.940 323 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 323 A C 2.140 179.406 177.584 -0.529 0.000 1.176 323 A CA 1.539 53.295 52.037 -0.468 0.000 0.631 323 A CB -0.613 18.035 19.000 -0.588 0.000 0.814 323 A HN 0.638 nan 8.150 nan 0.000 0.446 324 L N -1.202 119.624 121.223 -0.663 0.000 2.056 324 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 324 L C 2.679 179.402 176.870 -0.246 0.000 1.078 324 L CA 1.746 56.309 54.840 -0.462 0.000 0.749 324 L CB -0.516 41.301 42.059 -0.403 0.000 0.901 324 L HN 0.435 nan 8.230 nan 0.000 0.433 325 E N 0.242 120.272 120.200 -0.284 0.000 2.085 325 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 325 E C 2.096 178.640 176.600 -0.094 0.000 0.994 325 E CA 1.322 57.636 56.400 -0.144 0.000 0.801 325 E CB -0.166 29.376 29.700 -0.264 0.000 0.743 325 E HN 0.182 nan 8.360 nan 0.000 0.453 326 V N 0.733 120.555 119.914 -0.152 0.000 2.407 326 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 326 V C 2.340 178.444 176.094 0.018 0.000 1.055 326 V CA 1.767 64.028 62.300 -0.065 0.000 1.049 326 V CB -0.958 30.808 31.823 -0.095 0.000 0.662 326 V HN 0.454 nan 8.190 nan 0.000 0.455 327 A N -0.191 122.628 122.820 -0.003 0.000 1.940 327 A HA -0.292 4.027 4.320 -0.000 0.000 0.219 327 A C 2.341 180.095 177.584 0.283 0.000 1.176 327 A CA 2.284 54.422 52.037 0.170 0.000 0.631 327 A CB -0.483 18.567 19.000 0.083 0.000 0.814 327 A HN 0.560 nan 8.150 nan 0.000 0.446 328 K N -0.190 120.295 120.400 0.142 0.000 2.026 328 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 328 K C 1.879 178.550 176.600 0.119 0.000 1.048 328 K CA 1.499 57.867 56.287 0.135 0.000 0.929 328 K CB -0.338 32.213 32.500 0.084 0.000 0.713 328 K HN 0.480 nan 8.250 nan 0.000 0.439 329 L N 0.140 121.420 121.223 0.095 0.000 2.083 329 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 329 L C 2.464 179.372 176.870 0.063 0.000 1.083 329 L CA 1.039 55.919 54.840 0.065 0.000 0.752 329 L CB -0.523 41.569 42.059 0.055 0.000 0.899 329 L HN 0.218 nan 8.230 nan 0.000 0.433 330 F N 1.214 121.127 119.950 -0.062 0.000 2.216 330 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 330 F C 2.191 177.857 175.800 -0.224 0.000 1.085 330 F CA 1.253 59.163 58.000 -0.150 0.000 1.326 330 F CB -0.484 38.415 39.000 -0.168 0.000 1.027 330 F HN -0.033 nan 8.300 nan 0.000 0.497 331 G N 0.385 109.161 108.800 -0.039 0.000 2.446 331 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 331 G C 1.780 176.580 174.900 -0.166 0.000 1.168 331 G CA 0.890 45.936 45.100 -0.090 0.000 0.771 331 G HN 0.337 nan 8.290 nan 0.000 0.551 332 K N -0.059 120.286 120.400 -0.092 0.000 2.063 332 K HA -0.045 4.274 4.320 -0.000 0.000 0.208 332 K C 2.543 179.045 176.600 -0.163 0.000 1.048 332 K CA 1.144 57.374 56.287 -0.093 0.000 0.928 332 K CB -0.439 32.032 32.500 -0.050 0.000 0.713 332 K HN 0.199 nan 8.250 nan 0.000 0.442 333 V N 2.066 121.844 119.914 -0.228 0.000 2.469 333 V HA -0.242 3.877 4.120 -0.000 0.000 0.251 333 V C 2.158 178.047 176.094 -0.342 0.000 1.064 333 V CA 1.581 63.719 62.300 -0.270 0.000 1.066 333 V CB -0.434 31.190 31.823 -0.332 0.000 0.667 333 V HN 0.298 nan 8.190 nan 0.000 0.461 334 L N 0.214 121.157 121.223 -0.466 0.000 2.109 334 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 334 L C 2.692 179.428 176.870 -0.223 0.000 1.086 334 L CA 1.820 56.415 54.840 -0.410 0.000 0.760 334 L CB -0.681 41.082 42.059 -0.494 0.000 0.910 334 L HN 0.546 nan 8.230 nan 0.000 0.437 335 E N 0.450 120.549 120.200 -0.168 0.000 2.208 335 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 335 E C 1.542 178.088 176.600 -0.090 0.000 0.988 335 E CA 0.932 57.271 56.400 -0.100 0.000 0.828 335 E CB -0.140 29.523 29.700 -0.062 0.000 0.763 335 E HN 0.566 nan 8.360 nan 0.000 0.478 336 E N 1.144 121.281 120.200 -0.105 0.000 2.046 336 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 336 E C 2.071 178.619 176.600 -0.085 0.000 0.982 336 E CA 0.668 57.018 56.400 -0.084 0.000 0.800 336 E CB -0.075 29.575 29.700 -0.084 0.000 0.756 336 E HN 0.224 nan 8.360 nan 0.000 0.449 337 R N 0.844 121.277 120.500 -0.112 0.000 2.339 337 R HA 0.023 4.362 4.340 -0.000 0.000 0.199 337 R C -0.015 176.234 176.300 -0.085 0.000 1.018 337 R CA 0.155 56.195 56.100 -0.099 0.000 1.036 337 R CB -0.145 30.083 30.300 -0.120 0.000 0.899 337 R HN 0.139 nan 8.270 nan 0.000 0.473 338 N N 0.515 119.165 118.700 -0.082 0.000 2.780 338 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 338 N C -0.551 174.920 175.510 -0.065 0.000 1.102 338 N CA 1.205 54.217 53.050 -0.063 0.000 0.697 338 N CB -1.256 37.203 38.487 -0.046 0.000 1.028 338 N HN 0.222 nan 8.380 nan 0.000 0.554 339 L N 0.000 121.169 121.223 -0.090 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.786 54.840 -0.089 0.000 0.813 339 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502