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 2qml_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKLAPFEVFD HVVNKKLSFR HVTXDDVDXL HSWXHEEHVI PYWKLNIPLV DATA SEQUENCE DYKKHLQTFL NDDHQTLXVG AINGVPXSYW ESYWVKEDII ANYYPFEEHD DATA SEQUENCE QGIHLLIGPQ EYLGQGLIYP LLLAIXQQKF QEPDTNTIVA EPDRRNKKXI DATA SEQUENCE HVFKKCGFQP VKEVELPDKI GLLXKCEQNV FEKRWSDWKX NKF 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.452 176.300 0.254 0.000 2.045 5 D CA 0.000 54.151 54.000 0.252 0.000 0.868 5 D CB 0.000 40.986 40.800 0.311 0.000 0.688 6 K N 0.465 120.952 120.400 0.145 0.000 2.185 6 K HA 0.559 4.879 4.320 -0.000 0.000 0.271 6 K C 0.010 176.662 176.600 0.088 0.000 1.013 6 K CA -0.720 55.612 56.287 0.074 0.000 0.943 6 K CB 2.440 34.951 32.500 0.019 0.000 0.998 6 K HN 0.352 nan 8.250 nan 0.000 0.468 7 L N 2.152 123.395 121.223 0.033 0.000 2.462 7 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 7 L C -0.127 176.878 176.870 0.226 0.000 1.166 7 L CA 0.402 55.271 54.840 0.048 0.000 0.880 7 L CB 0.204 42.243 42.059 -0.034 0.000 1.142 7 L HN 0.737 nan 8.230 nan 0.000 0.473 8 A N 7.835 130.751 122.820 0.160 0.000 2.351 8 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 8 A C -2.272 175.408 177.584 0.160 0.000 1.087 8 A CA -1.110 51.017 52.037 0.150 0.000 0.798 8 A CB -0.618 18.434 19.000 0.086 0.000 1.033 8 A HN 0.711 nan 8.150 nan 0.000 0.488 9 P HA 0.426 nan 4.420 nan 0.000 0.272 9 P C -0.945 176.439 177.300 0.139 0.000 1.223 9 P CA 0.387 63.464 63.100 -0.039 0.000 0.784 9 P CB 0.357 31.938 31.700 -0.199 0.000 0.923 10 F N -2.217 117.743 119.950 0.016 0.000 2.693 10 F HA 0.681 5.208 4.527 -0.000 0.000 0.309 10 F C -1.317 174.542 175.800 0.098 0.000 1.129 10 F CA -1.261 56.755 58.000 0.027 0.000 0.948 10 F CB 1.783 40.766 39.000 -0.029 0.000 1.315 10 F HN 0.334 nan 8.300 nan 0.000 0.447 11 E N 2.050 122.416 120.200 0.276 0.000 2.263 11 E HA 0.651 5.000 4.350 -0.000 0.000 0.268 11 E C -1.958 174.823 176.600 0.302 0.000 0.884 11 E CA -0.958 55.572 56.400 0.217 0.000 0.766 11 E CB 2.669 32.443 29.700 0.122 0.000 1.196 11 E HN 0.995 nan 8.360 nan 0.000 0.416 12 V N 1.164 121.276 119.914 0.330 0.000 3.040 12 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 12 V C -0.993 175.295 176.094 0.324 0.000 1.115 12 V CA -1.067 61.428 62.300 0.325 0.000 0.998 12 V CB 1.523 33.554 31.823 0.346 0.000 1.042 12 V HN 0.661 nan 8.190 nan 0.000 0.433 13 F N 2.348 122.401 119.950 0.172 0.000 2.394 13 F HA 0.595 5.122 4.527 -0.000 0.000 0.340 13 F C 0.098 176.005 175.800 0.177 0.000 1.105 13 F CA -0.321 57.770 58.000 0.152 0.000 1.124 13 F CB 1.169 40.244 39.000 0.126 0.000 1.145 13 F HN 0.860 nan 8.300 nan 0.000 0.505 14 D N 4.242 124.332 120.400 -0.517 0.000 2.440 14 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 14 D C 0.493 176.418 176.300 -0.626 0.000 1.084 14 D CA -0.226 53.585 54.000 -0.315 0.000 0.843 14 D CB 0.739 41.495 40.800 -0.073 0.000 1.097 14 D HN 0.871 nan 8.370 nan 0.000 0.531 15 H N 1.649 120.549 119.070 -0.284 0.000 2.502 15 H HA 0.006 4.562 4.556 -0.000 0.000 0.283 15 H C 1.258 176.486 175.328 -0.166 0.000 1.015 15 H CA 0.664 56.648 56.048 -0.108 0.000 1.298 15 H CB 0.135 29.975 29.762 0.130 0.000 1.411 15 H HN 0.145 nan 8.280 nan 0.000 0.556 16 V N 1.149 120.584 119.914 -0.798 0.000 2.307 16 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 16 V C 2.464 178.356 176.094 -0.337 0.000 1.045 16 V CA 1.622 63.488 62.300 -0.723 0.000 1.024 16 V CB -0.259 30.839 31.823 -1.209 0.000 0.651 16 V HN 0.653 nan 8.190 nan 0.000 0.449 17 V N -2.346 117.457 119.914 -0.185 0.000 3.608 17 V HA 0.314 4.434 4.120 -0.000 0.000 0.269 17 V C 0.974 177.010 176.094 -0.097 0.000 1.245 17 V CA 0.645 62.902 62.300 -0.072 0.000 1.138 17 V CB -1.248 30.602 31.823 0.044 0.000 0.841 17 V HN 0.693 nan 8.190 nan 0.000 0.451 18 N N 1.129 119.712 118.700 -0.195 0.000 2.727 18 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 18 N C -0.522 174.898 175.510 -0.149 0.000 1.040 18 N CA 0.775 53.730 53.050 -0.157 0.000 0.712 18 N CB -0.833 37.688 38.487 0.055 0.000 0.912 18 N HN 0.710 nan 8.380 nan 0.000 0.545 19 K N 0.430 120.612 120.400 -0.363 0.000 2.482 19 K HA 0.327 4.647 4.320 -0.000 0.000 0.257 19 K C -0.262 176.235 176.600 -0.171 0.000 0.969 19 K CA -0.766 55.440 56.287 -0.135 0.000 0.842 19 K CB 1.527 34.001 32.500 -0.043 0.000 1.359 19 K HN 0.250 nan 8.250 nan 0.000 0.441 20 K N 2.905 123.354 120.400 0.081 0.000 2.276 20 K HA 0.315 4.634 4.320 -0.000 0.000 0.285 20 K C -0.788 175.859 176.600 0.078 0.000 1.062 20 K CA -0.331 56.051 56.287 0.158 0.000 0.918 20 K CB 0.357 32.974 32.500 0.195 0.000 1.055 20 K HN 0.474 nan 8.250 nan 0.000 0.477 21 L N 3.922 125.207 121.223 0.104 0.000 2.296 21 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 21 L C -0.392 176.528 176.870 0.083 0.000 1.023 21 L CA -0.754 54.137 54.840 0.086 0.000 0.812 21 L CB 1.683 43.869 42.059 0.211 0.000 1.223 21 L HN 0.748 nan 8.230 nan 0.000 0.421 22 S N 1.732 117.376 115.700 -0.092 0.000 2.547 22 S HA 0.766 5.236 4.470 -0.000 0.000 0.281 22 S C -1.073 173.294 174.600 -0.388 0.000 1.118 22 S CA -0.706 57.414 58.200 -0.133 0.000 0.947 22 S CB 1.668 64.823 63.200 -0.076 0.000 1.053 22 S HN 0.287 nan 8.310 nan 0.000 0.482 23 F N 1.865 121.455 119.950 -0.601 0.000 2.493 23 F HA 0.692 5.219 4.527 -0.000 0.000 0.329 23 F C 0.452 176.016 175.800 -0.393 0.000 1.126 23 F CA -0.608 57.027 58.000 -0.608 0.000 0.937 23 F CB 2.256 40.560 39.000 -1.160 0.000 1.146 23 F HN 0.843 nan 8.300 nan 0.000 0.442 24 R N 0.728 121.204 120.500 -0.040 0.000 2.837 24 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 24 R C -1.341 175.037 176.300 0.131 0.000 0.993 24 R CA -1.054 55.038 56.100 -0.015 0.000 0.931 24 R CB 1.228 31.515 30.300 -0.022 0.000 1.206 24 R HN 0.633 nan 8.270 nan 0.000 0.474 25 H N 0.334 119.434 119.070 0.050 0.000 2.848 25 H HA 0.094 4.649 4.556 -0.000 0.000 0.341 25 H C 0.154 175.529 175.328 0.078 0.000 1.060 25 H CA -0.614 55.475 56.048 0.069 0.000 1.444 25 H CB 1.121 30.918 29.762 0.058 0.000 1.446 25 H HN 0.146 nan 8.280 nan 0.000 0.583 26 V N 3.326 123.380 119.914 0.233 0.000 2.843 26 V HA 0.027 4.147 4.120 -0.000 0.000 0.305 26 V C 0.881 177.055 176.094 0.134 0.000 1.065 26 V CA 0.432 62.841 62.300 0.181 0.000 1.116 26 V CB 1.229 33.191 31.823 0.233 0.000 0.968 26 V HN 0.974 nan 8.190 nan 0.000 0.487 30 D N 0.993 121.376 120.400 -0.028 0.000 2.339 30 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 30 D C 1.997 178.246 176.300 -0.085 0.000 1.050 30 D CA 0.067 54.023 54.000 -0.073 0.000 0.856 30 D CB 1.046 41.813 40.800 -0.054 0.000 0.922 30 D HN 0.061 nan 8.370 nan 0.000 0.518 31 V N 0.825 120.725 119.914 -0.024 0.000 2.343 31 V HA -0.154 3.965 4.120 -0.000 0.000 0.247 31 V C 0.683 176.785 176.094 0.014 0.000 1.051 31 V CA 1.519 63.848 62.300 0.049 0.000 1.036 31 V CB -0.003 31.848 31.823 0.046 0.000 0.654 31 V HN 0.091 nan 8.190 nan 0.000 0.451 35 H N 0.608 119.304 119.070 -0.623 0.000 2.352 35 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 35 H C 2.047 177.208 175.328 -0.279 0.000 1.097 35 H CA 2.273 57.951 56.048 -0.616 0.000 1.311 35 H CB 0.452 30.026 29.762 -0.313 0.000 1.377 35 H HN 0.300 nan 8.280 nan 0.000 0.504 36 S N -0.091 115.431 115.700 -0.296 0.000 2.368 36 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 36 S C 0.621 175.206 174.600 -0.024 0.000 1.030 36 S CA 0.498 58.592 58.200 -0.176 0.000 0.999 36 S CB -0.257 62.898 63.200 -0.076 0.000 0.844 36 S HN 0.348 nan 8.310 nan 0.000 0.459 40 E N 2.040 122.152 120.200 -0.147 0.000 2.373 40 E HA 0.011 4.361 4.350 -0.000 0.000 0.267 40 E C 0.982 177.448 176.600 -0.223 0.000 1.032 40 E CA 0.021 56.312 56.400 -0.182 0.000 0.889 40 E CB 1.405 30.894 29.700 -0.350 0.000 0.984 40 E HN 0.287 nan 8.360 nan 0.000 0.425 41 E N 1.514 121.661 120.200 -0.089 0.000 2.153 41 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 41 E C 1.685 178.258 176.600 -0.046 0.000 0.988 41 E CA 1.031 57.399 56.400 -0.053 0.000 0.811 41 E CB -0.176 29.529 29.700 0.008 0.000 0.746 41 E HN 0.549 nan 8.360 nan 0.000 0.466 42 H N -0.909 118.154 119.070 -0.013 0.000 2.547 42 H HA 0.097 4.653 4.556 -0.000 0.000 0.272 42 H C 1.741 177.127 175.328 0.096 0.000 0.989 42 H CA 0.647 56.714 56.048 0.032 0.000 1.214 42 H CB -0.107 29.671 29.762 0.028 0.000 1.389 42 H HN -0.042 nan 8.280 nan 0.000 0.577 43 V N 1.018 120.729 119.914 -0.338 0.000 2.672 43 V HA -0.060 4.060 4.120 -0.000 0.000 0.242 43 V C 2.792 178.891 176.094 0.008 0.000 1.059 43 V CA 0.449 62.675 62.300 -0.124 0.000 1.081 43 V CB -0.201 31.408 31.823 -0.355 0.000 0.752 43 V HN 0.184 nan 8.190 nan 0.000 0.472 44 I N 1.093 121.586 120.570 -0.129 0.000 2.145 44 I HA -0.217 3.953 4.170 -0.000 0.000 0.244 44 I C -0.255 175.777 176.117 -0.142 0.000 1.075 44 I CA 2.012 63.232 61.300 -0.134 0.000 1.332 44 I CB -1.439 36.456 38.000 -0.174 0.000 1.033 44 I HN 0.369 nan 8.210 nan 0.000 0.410 45 P HA -0.152 nan 4.420 nan 0.000 0.220 45 P C 0.963 178.002 177.300 -0.436 0.000 1.148 45 P CA 1.601 64.437 63.100 -0.439 0.000 0.803 45 P CB -0.074 31.182 31.700 -0.741 0.000 0.782 46 Y N -4.133 116.179 120.300 0.021 0.000 2.509 46 Y HA 0.155 4.705 4.550 -0.000 0.000 0.270 46 Y C 1.812 177.600 175.900 -0.187 0.000 1.103 46 Y CA -0.068 58.001 58.100 -0.053 0.000 1.278 46 Y CB -0.749 37.719 38.460 0.013 0.000 1.087 46 Y HN -0.054 nan 8.280 nan 0.000 0.542 47 W N -0.016 121.297 121.300 0.022 0.000 2.792 47 W HA 0.207 4.867 4.660 -0.000 0.000 0.262 47 W C 0.473 176.935 176.519 -0.096 0.000 1.212 47 W CA -0.069 57.258 57.345 -0.030 0.000 1.433 47 W CB 0.267 29.708 29.460 -0.032 0.000 1.004 47 W HN -0.314 nan 8.180 nan 0.000 0.608 48 K N 0.322 120.758 120.400 0.060 0.000 3.071 48 K HA -0.223 4.097 4.320 -0.000 0.000 0.265 48 K C -0.020 176.543 176.600 -0.063 0.000 1.060 48 K CA 0.483 56.745 56.287 -0.042 0.000 0.767 48 K CB -2.063 30.402 32.500 -0.059 0.000 1.241 48 K HN 0.250 nan 8.250 nan 0.000 0.486 49 L N 1.039 122.219 121.223 -0.072 0.000 3.110 49 L HA 0.076 4.416 4.340 -0.000 0.000 0.266 49 L C 0.456 177.163 176.870 -0.270 0.000 1.257 49 L CA -0.490 54.284 54.840 -0.109 0.000 1.038 49 L CB 0.112 42.162 42.059 -0.015 0.000 1.395 49 L HN 0.239 nan 8.230 nan 0.000 0.566 50 N N 2.667 121.126 118.700 -0.400 0.000 3.050 50 N HA 0.139 4.879 4.740 -0.000 0.000 0.289 50 N C -0.336 174.960 175.510 -0.356 0.000 1.209 50 N CA -0.035 52.501 53.050 -0.856 0.000 1.154 50 N CB 0.076 38.106 38.487 -0.762 0.000 1.444 50 N HN 0.436 nan 8.380 nan 0.000 0.529 51 I N -3.545 116.984 120.570 -0.068 0.000 2.957 51 I HA 0.682 4.852 4.170 -0.000 0.000 0.310 51 I C -2.759 173.579 176.117 0.369 0.000 1.063 51 I CA -3.023 58.364 61.300 0.145 0.000 1.033 51 I CB 1.895 39.949 38.000 0.091 0.000 1.230 51 I HN -0.170 nan 8.210 nan 0.000 0.447 52 P HA 0.006 nan 4.420 nan 0.000 0.267 52 P C 0.546 177.905 177.300 0.099 0.000 1.200 52 P CA -0.202 62.999 63.100 0.169 0.000 0.772 52 P CB 0.563 32.306 31.700 0.072 0.000 0.855 53 L N 5.308 126.423 121.223 -0.181 0.000 2.043 53 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 53 L C 2.131 178.928 176.870 -0.122 0.000 1.075 53 L CA 1.843 56.409 54.840 -0.458 0.000 0.752 53 L CB -1.126 40.577 42.059 -0.593 0.000 0.891 53 L HN 0.225 nan 8.230 nan 0.000 0.432 54 V N -0.325 119.547 119.914 -0.069 0.000 2.332 54 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 54 V C 2.130 178.223 176.094 -0.001 0.000 1.055 54 V CA 2.443 64.723 62.300 -0.033 0.000 1.038 54 V CB -0.484 31.324 31.823 -0.025 0.000 0.651 54 V HN 0.584 nan 8.190 nan 0.000 0.450 55 D N -1.388 119.030 120.400 0.031 0.000 2.123 55 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 55 D C 1.920 178.261 176.300 0.068 0.000 0.976 55 D CA 1.627 55.654 54.000 0.046 0.000 0.831 55 D CB -0.361 40.475 40.800 0.059 0.000 0.974 55 D HN 0.620 nan 8.370 nan 0.000 0.469 56 Y N 2.237 122.553 120.300 0.027 0.000 2.165 56 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 56 Y C 2.130 178.051 175.900 0.035 0.000 1.155 56 Y CA 1.551 59.688 58.100 0.062 0.000 1.164 56 Y CB 0.026 38.568 38.460 0.137 0.000 0.978 56 Y HN -0.155 nan 8.280 nan 0.000 0.513 57 K N -0.227 120.147 120.400 -0.044 0.000 2.032 57 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 57 K C 2.158 178.679 176.600 -0.132 0.000 1.048 57 K CA 1.935 58.163 56.287 -0.100 0.000 0.927 57 K CB -0.224 32.247 32.500 -0.048 0.000 0.712 57 K HN 0.065 nan 8.250 nan 0.000 0.441 58 K N 0.347 120.698 120.400 -0.081 0.000 2.057 58 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 58 K C 2.048 178.595 176.600 -0.088 0.000 1.049 58 K CA 1.657 57.907 56.287 -0.061 0.000 0.931 58 K CB -0.287 32.200 32.500 -0.020 0.000 0.714 58 K HN 0.246 nan 8.250 nan 0.000 0.440 59 H N -0.359 118.576 119.070 -0.225 0.000 2.321 59 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 59 H C 1.770 176.886 175.328 -0.354 0.000 1.087 59 H CA 1.994 57.856 56.048 -0.310 0.000 1.319 59 H CB -0.389 29.132 29.762 -0.401 0.000 1.379 59 H HN 0.166 nan 8.280 nan 0.000 0.501 60 L N 0.738 121.557 121.223 -0.674 0.000 2.042 60 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 60 L C 2.591 179.315 176.870 -0.243 0.000 1.076 60 L CA 2.187 56.699 54.840 -0.547 0.000 0.749 60 L CB -1.021 40.751 42.059 -0.479 0.000 0.893 60 L HN 0.523 nan 8.230 nan 0.000 0.432 61 Q N -1.430 118.266 119.800 -0.173 0.000 2.096 61 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 61 Q C 1.903 177.886 176.000 -0.029 0.000 0.982 61 Q CA 2.523 58.283 55.803 -0.072 0.000 0.850 61 Q CB -0.105 28.599 28.738 -0.057 0.000 0.901 61 Q HN 0.582 nan 8.270 nan 0.000 0.422 62 T N 0.289 114.822 114.554 -0.034 0.000 2.708 62 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 62 T C 1.292 176.090 174.700 0.164 0.000 1.037 62 T CA 1.151 63.286 62.100 0.059 0.000 1.146 62 T CB -0.308 68.610 68.868 0.083 0.000 0.865 62 T HN 0.220 nan 8.240 nan 0.000 0.435 63 F N 1.181 121.021 119.950 -0.184 0.000 2.186 63 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 63 F C 2.042 177.809 175.800 -0.054 0.000 1.090 63 F CA 0.080 58.010 58.000 -0.117 0.000 1.307 63 F CB -0.835 38.051 39.000 -0.191 0.000 1.019 63 F HN 0.109 nan 8.300 nan 0.000 0.489 64 L N -0.413 120.873 121.223 0.104 0.000 2.201 64 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 64 L C 1.382 178.266 176.870 0.023 0.000 1.105 64 L CA 0.860 55.727 54.840 0.046 0.000 0.775 64 L CB -0.477 41.602 42.059 0.033 0.000 0.913 64 L HN 0.066 nan 8.230 nan 0.000 0.440 65 N N -0.892 117.827 118.700 0.031 0.000 2.336 65 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 65 N C 0.092 175.618 175.510 0.027 0.000 1.113 65 N CA 0.254 53.319 53.050 0.026 0.000 0.858 65 N CB -0.089 38.415 38.487 0.028 0.000 0.970 65 N HN 0.185 nan 8.380 nan 0.000 0.471 66 D N 0.844 121.253 120.400 0.015 0.000 2.295 66 D HA 0.068 4.708 4.640 -0.000 0.000 0.248 66 D C 0.145 176.463 176.300 0.029 0.000 1.154 66 D CA -0.146 53.863 54.000 0.015 0.000 0.857 66 D CB 1.031 41.793 40.800 -0.064 0.000 1.117 66 D HN -0.105 nan 8.370 nan 0.000 0.468 67 D N 1.099 121.546 120.400 0.077 0.000 2.347 67 D HA -0.125 4.515 4.640 -0.000 0.000 0.213 67 D C 1.431 177.842 176.300 0.184 0.000 0.985 67 D CA 0.515 54.574 54.000 0.098 0.000 0.879 67 D CB 0.066 40.915 40.800 0.081 0.000 0.919 67 D HN 0.643 nan 8.370 nan 0.000 0.526 68 H N 0.509 119.630 119.070 0.085 0.000 2.539 68 H HA 0.091 4.647 4.556 -0.000 0.000 0.267 68 H C 0.010 175.443 175.328 0.175 0.000 0.982 68 H CA 0.027 56.200 56.048 0.209 0.000 1.146 68 H CB 0.318 30.169 29.762 0.149 0.000 1.382 68 H HN 0.204 nan 8.280 nan 0.000 0.577 69 Q N 0.061 119.739 119.800 -0.203 0.000 2.462 69 Q HA 0.502 4.842 4.340 -0.000 0.000 0.285 69 Q C -1.612 174.291 176.000 -0.162 0.000 1.035 69 Q CA -1.111 54.513 55.803 -0.297 0.000 0.799 69 Q CB 2.000 30.441 28.738 -0.496 0.000 1.452 69 Q HN 0.012 nan 8.270 nan 0.000 0.404 70 T N 1.964 116.432 114.554 -0.143 0.000 2.812 70 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 70 T C -0.672 174.000 174.700 -0.047 0.000 0.990 70 T CA -0.459 61.565 62.100 -0.127 0.000 0.960 70 T CB 0.864 69.657 68.868 -0.126 0.000 0.948 70 T HN 0.376 nan 8.240 nan 0.000 0.438 74 G N 2.268 111.048 108.800 -0.033 0.000 2.379 74 G HA2 0.892 4.852 3.960 -0.000 0.000 0.327 74 G HA3 0.892 4.852 3.960 -0.000 0.000 0.327 74 G C -0.514 174.153 174.900 -0.390 0.000 1.145 74 G CA 0.050 44.699 45.100 -0.752 0.000 0.905 74 G HN 1.332 nan 8.290 nan 0.000 0.466 75 A N 1.821 124.367 122.820 -0.456 0.000 2.413 75 A HA 0.775 5.095 4.320 -0.000 0.000 0.307 75 A C -0.924 176.522 177.584 -0.229 0.000 1.087 75 A CA -0.628 51.246 52.037 -0.271 0.000 0.750 75 A CB 1.463 20.364 19.000 -0.164 0.000 1.296 75 A HN 0.543 nan 8.150 nan 0.000 0.423 76 I N 2.444 122.901 120.570 -0.188 0.000 2.382 76 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 76 I C -0.223 175.893 176.117 -0.002 0.000 1.002 76 I CA -0.237 61.020 61.300 -0.073 0.000 1.135 76 I CB 0.706 38.690 38.000 -0.026 0.000 1.288 76 I HN 0.774 nan 8.210 nan 0.000 0.448 77 N N 5.326 124.045 118.700 0.031 0.000 2.727 77 N HA -0.213 4.526 4.740 -0.000 0.000 0.249 77 N C 1.181 176.716 175.510 0.042 0.000 1.048 77 N CA 1.309 54.395 53.050 0.060 0.000 0.714 77 N CB -0.999 37.540 38.487 0.087 0.000 0.959 77 N HN 1.103 nan 8.380 nan 0.000 0.544 78 G N -3.082 105.723 108.800 0.009 0.000 2.234 78 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 78 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 78 G C 0.078 174.974 174.900 -0.007 0.000 0.987 78 G CA 0.320 45.421 45.100 0.001 0.000 0.625 78 G HN 0.564 nan 8.290 nan 0.000 0.532 79 V N 4.096 124.001 119.914 -0.015 0.000 2.427 79 V HA 0.409 4.529 4.120 -0.000 0.000 0.268 79 V C -0.802 175.225 176.094 -0.111 0.000 1.046 79 V CA -0.999 61.289 62.300 -0.019 0.000 0.970 79 V CB 1.187 33.041 31.823 0.052 0.000 1.001 79 V HN 0.274 nan 8.190 nan 0.000 0.476 83 Y N 0.912 121.096 120.300 -0.193 0.000 2.462 83 Y HA 0.806 5.356 4.550 -0.000 0.000 0.346 83 Y C -2.181 173.522 175.900 -0.327 0.000 0.976 83 Y CA -0.737 57.382 58.100 0.032 0.000 1.044 83 Y CB 1.401 39.936 38.460 0.124 0.000 1.230 83 Y HN 0.885 nan 8.280 nan 0.000 0.455 84 W N 3.916 124.974 121.300 -0.403 0.000 3.129 84 W HA 0.550 5.210 4.660 -0.000 0.000 0.333 84 W C -1.346 174.988 176.519 -0.309 0.000 1.141 84 W CA -0.756 56.485 57.345 -0.173 0.000 1.224 84 W CB 1.724 31.235 29.460 0.085 0.000 1.393 84 W HN 0.437 nan 8.180 nan 0.000 0.499 85 E N 1.694 121.998 120.200 0.174 0.000 2.145 85 E HA 0.404 4.754 4.350 -0.000 0.000 0.262 85 E C -0.791 175.948 176.600 0.231 0.000 0.883 85 E CA -0.760 55.770 56.400 0.217 0.000 0.748 85 E CB 2.055 32.011 29.700 0.427 0.000 1.140 85 E HN 0.175 nan 8.360 nan 0.000 0.417 86 S N 3.747 119.492 115.700 0.075 0.000 2.442 86 S HA 0.514 4.984 4.470 -0.000 0.000 0.297 86 S C -1.128 173.358 174.600 -0.190 0.000 1.131 86 S CA -0.495 57.635 58.200 -0.116 0.000 1.092 86 S CB 0.140 63.240 63.200 -0.168 0.000 0.998 86 S HN 0.486 nan 8.310 nan 0.000 0.478 87 Y N 1.460 121.539 120.300 -0.369 0.000 2.615 87 Y HA 0.746 5.295 4.550 -0.000 0.000 0.341 87 Y C -1.597 174.088 175.900 -0.358 0.000 1.089 87 Y CA -1.985 55.862 58.100 -0.421 0.000 1.049 87 Y CB 0.386 38.606 38.460 -0.400 0.000 1.296 87 Y HN 0.574 nan 8.280 nan 0.000 0.470 88 W N 2.073 123.447 121.300 0.124 0.000 2.322 88 W HA 0.488 5.147 4.660 -0.000 0.000 0.307 88 W C 0.790 177.456 176.519 0.246 0.000 1.220 88 W CA -0.659 56.753 57.345 0.111 0.000 1.210 88 W CB 1.590 31.111 29.460 0.102 0.000 1.223 88 W HN 0.503 nan 8.180 nan 0.000 0.511 89 V N 3.271 123.387 119.914 0.336 0.000 2.332 89 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 89 V C 2.441 178.483 176.094 -0.087 0.000 1.055 89 V CA 1.987 64.410 62.300 0.206 0.000 1.038 89 V CB -0.584 31.331 31.823 0.154 0.000 0.651 89 V HN 0.684 nan 8.190 nan 0.000 0.450 90 K N 0.094 120.407 120.400 -0.146 0.000 2.160 90 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 90 K C 1.489 177.948 176.600 -0.235 0.000 1.047 90 K CA 1.937 57.997 56.287 -0.378 0.000 0.930 90 K CB -0.005 32.446 32.500 -0.081 0.000 0.720 90 K HN 0.481 nan 8.250 nan 0.000 0.450 91 E N 0.328 120.494 120.200 -0.056 0.000 2.451 91 E HA 0.088 4.438 4.350 -0.000 0.000 0.194 91 E C -1.028 175.351 176.600 -0.368 0.000 1.027 91 E CA -0.076 56.221 56.400 -0.171 0.000 0.914 91 E CB 0.748 30.385 29.700 -0.106 0.000 1.054 91 E HN 0.259 nan 8.360 nan 0.000 0.461 92 D N -0.821 119.489 120.400 -0.151 0.000 2.299 92 D HA 0.236 4.876 4.640 -0.000 0.000 0.243 92 D C 0.794 177.051 176.300 -0.071 0.000 0.982 92 D CA -0.569 53.366 54.000 -0.108 0.000 0.924 92 D CB 1.165 42.033 40.800 0.113 0.000 1.238 92 D HN -0.058 nan 8.370 nan 0.000 0.484 93 I N 2.209 122.759 120.570 -0.032 0.000 2.335 93 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 93 I C 1.619 177.851 176.117 0.191 0.000 1.129 93 I CA 0.971 62.309 61.300 0.064 0.000 1.402 93 I CB 0.046 38.092 38.000 0.076 0.000 1.069 93 I HN 0.528 nan 8.210 nan 0.000 0.424 94 I N 1.167 121.836 120.570 0.165 0.000 2.614 94 I HA -0.147 4.023 4.170 -0.000 0.000 0.258 94 I C 2.383 178.703 176.117 0.338 0.000 1.189 94 I CA 1.280 62.750 61.300 0.283 0.000 1.462 94 I CB -0.581 37.564 38.000 0.243 0.000 1.092 94 I HN 0.240 nan 8.210 nan 0.000 0.442 95 A N 0.374 123.228 122.820 0.055 0.000 2.024 95 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 95 A C 1.977 179.563 177.584 0.004 0.000 1.164 95 A CA 1.851 53.734 52.037 -0.256 0.000 0.643 95 A CB -0.830 17.708 19.000 -0.770 0.000 0.806 95 A HN 0.556 nan 8.150 nan 0.000 0.451 96 N N -1.556 117.184 118.700 0.066 0.000 2.512 96 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 96 N C 0.492 175.899 175.510 -0.172 0.000 1.073 96 N CA 1.030 54.036 53.050 -0.073 0.000 0.911 96 N CB -0.229 38.124 38.487 -0.222 0.000 0.964 96 N HN 0.711 nan 8.380 nan 0.000 0.447 97 Y N -0.877 119.507 120.300 0.140 0.000 2.444 97 Y HA 0.126 4.675 4.550 -0.000 0.000 0.249 97 Y C 0.024 176.097 175.900 0.289 0.000 1.134 97 Y CA -0.549 57.665 58.100 0.189 0.000 1.261 97 Y CB 0.230 38.804 38.460 0.192 0.000 1.143 97 Y HN 0.016 nan 8.280 nan 0.000 0.523 98 Y N -2.620 117.824 120.300 0.241 0.000 2.656 98 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 98 Y C -3.273 172.752 175.900 0.209 0.000 1.179 98 Y CA -3.511 54.703 58.100 0.190 0.000 1.050 98 Y CB 0.881 39.449 38.460 0.179 0.000 1.308 98 Y HN -0.292 nan 8.280 nan 0.000 0.456 99 P HA 0.143 nan 4.420 nan 0.000 0.237 99 P C -0.567 176.541 177.300 -0.320 0.000 1.788 99 P CA 0.120 63.111 63.100 -0.181 0.000 1.061 99 P CB -1.174 30.496 31.700 -0.051 0.000 1.967 100 F N -0.567 118.969 119.950 -0.689 0.000 2.545 100 F HA 0.291 4.818 4.527 -0.000 0.000 0.348 100 F C 0.257 175.972 175.800 -0.140 0.000 1.163 100 F CA -0.842 56.833 58.000 -0.541 0.000 1.331 100 F CB 0.195 38.827 39.000 -0.614 0.000 1.138 100 F HN -0.086 nan 8.300 nan 0.000 0.602 101 E N 0.989 121.240 120.200 0.084 0.000 2.248 101 E HA 0.126 4.476 4.350 -0.000 0.000 0.272 101 E C 0.836 177.554 176.600 0.197 0.000 1.008 101 E CA -0.143 56.279 56.400 0.036 0.000 0.856 101 E CB 1.613 31.376 29.700 0.105 0.000 1.120 101 E HN 0.841 nan 8.360 nan 0.000 0.397 102 E N 0.825 121.056 120.200 0.051 0.000 2.136 102 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 102 E C 0.839 177.329 176.600 -0.185 0.000 1.019 102 E CA 2.155 58.516 56.400 -0.066 0.000 0.819 102 E CB -0.191 29.347 29.700 -0.271 0.000 0.739 102 E HN 0.683 nan 8.360 nan 0.000 0.458 103 H N -0.361 118.819 119.070 0.183 0.000 2.505 103 H HA 0.241 4.797 4.556 -0.000 0.000 0.286 103 H C -0.601 174.949 175.328 0.369 0.000 1.072 103 H CA -0.121 56.090 56.048 0.272 0.000 1.141 103 H CB 0.229 30.115 29.762 0.206 0.000 1.550 103 H HN 0.044 nan 8.280 nan 0.000 0.547 104 D N 1.560 122.184 120.400 0.372 0.000 2.423 104 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 104 D C 0.319 176.741 176.300 0.203 0.000 1.142 104 D CA 0.526 54.694 54.000 0.280 0.000 0.884 104 D CB 0.926 41.933 40.800 0.345 0.000 1.199 104 D HN 0.391 nan 8.370 nan 0.000 0.438 105 Q N -0.084 119.686 119.800 -0.050 0.000 2.416 105 Q HA 0.755 5.095 4.340 -0.000 0.000 0.279 105 Q C -0.072 175.641 176.000 -0.477 0.000 1.101 105 Q CA -1.197 54.408 55.803 -0.330 0.000 0.830 105 Q CB 2.401 30.809 28.738 -0.549 0.000 1.402 105 Q HN 0.499 nan 8.270 nan 0.000 0.445 106 G N 0.068 108.295 108.800 -0.956 0.000 2.658 106 G HA2 0.736 4.696 3.960 -0.000 0.000 0.292 106 G HA3 0.736 4.696 3.960 -0.000 0.000 0.292 106 G C -1.849 172.377 174.900 -1.124 0.000 1.320 106 G CA -0.367 44.007 45.100 -1.210 0.000 0.933 106 G HN 0.384 nan 8.290 nan 0.000 0.476 107 I N -0.091 120.122 120.570 -0.594 0.000 2.607 107 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 107 I C -1.237 174.842 176.117 -0.063 0.000 1.129 107 I CA -0.806 60.373 61.300 -0.201 0.000 1.042 107 I CB 1.954 39.955 38.000 0.002 0.000 1.242 107 I HN 0.514 nan 8.210 nan 0.000 0.421 108 H N 7.083 126.346 119.070 0.321 0.000 2.569 108 H HA 0.860 5.416 4.556 -0.000 0.000 0.357 108 H C -1.041 174.490 175.328 0.339 0.000 1.153 108 H CA -0.601 55.642 56.048 0.325 0.000 1.193 108 H CB 1.971 31.936 29.762 0.338 0.000 1.602 108 H HN 0.575 nan 8.280 nan 0.000 0.523 109 L N 0.353 121.842 121.223 0.444 0.000 2.671 109 L HA 0.727 5.067 4.340 -0.000 0.000 0.259 109 L C -1.809 175.088 176.870 0.045 0.000 1.021 109 L CA -1.149 53.655 54.840 -0.060 0.000 0.871 109 L CB 1.863 43.574 42.059 -0.579 0.000 1.472 109 L HN 0.466 nan 8.230 nan 0.000 0.410 110 L N -0.706 120.323 121.223 -0.323 0.000 2.556 110 L HA 0.754 5.094 4.340 -0.000 0.000 0.257 110 L C -1.513 175.128 176.870 -0.381 0.000 0.955 110 L CA -0.646 54.051 54.840 -0.237 0.000 0.850 110 L CB 1.808 43.684 42.059 -0.306 0.000 1.398 110 L HN 0.647 nan 8.230 nan 0.000 0.412 111 I N 2.081 122.491 120.570 -0.266 0.000 2.315 111 I HA 0.513 4.682 4.170 -0.000 0.000 0.291 111 I C 1.113 177.055 176.117 -0.292 0.000 1.006 111 I CA -0.034 61.084 61.300 -0.304 0.000 1.265 111 I CB 1.796 39.679 38.000 -0.194 0.000 1.387 111 I HN 1.007 nan 8.210 nan 0.000 0.475 112 G N 7.658 115.997 108.800 -0.768 0.000 2.572 112 G HA2 0.090 4.050 3.960 -0.000 0.000 0.214 112 G HA3 0.090 4.050 3.960 -0.000 0.000 0.214 112 G C -2.141 172.468 174.900 -0.484 0.000 1.246 112 G CA 0.179 44.668 45.100 -1.019 0.000 0.835 112 G HN 0.367 nan 8.290 nan 0.000 0.551 113 P HA 0.207 nan 4.420 nan 0.000 0.271 113 P C 0.331 177.621 177.300 -0.017 0.000 1.220 113 P CA 0.078 63.135 63.100 -0.072 0.000 0.768 113 P CB 1.004 32.757 31.700 0.088 0.000 0.848 114 Q N 1.538 121.338 119.800 0.001 0.000 2.197 114 Q HA -0.243 4.097 4.340 -0.000 0.000 0.207 114 Q C 1.262 177.196 176.000 -0.109 0.000 0.984 114 Q CA 1.593 57.341 55.803 -0.091 0.000 0.869 114 Q CB -0.240 28.472 28.738 -0.043 0.000 0.906 114 Q HN 0.512 nan 8.270 nan 0.000 0.426 115 E N -0.280 119.868 120.200 -0.087 0.000 2.219 115 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 115 E C 0.645 177.014 176.600 -0.385 0.000 0.998 115 E CA 1.148 57.419 56.400 -0.215 0.000 0.818 115 E CB -0.120 29.449 29.700 -0.218 0.000 0.741 115 E HN 0.483 nan 8.360 nan 0.000 0.477 116 Y N -0.595 119.636 120.300 -0.115 0.000 2.485 116 Y HA 0.260 4.810 4.550 -0.000 0.000 0.260 116 Y C 0.345 176.167 175.900 -0.131 0.000 1.173 116 Y CA -0.299 57.734 58.100 -0.113 0.000 1.252 116 Y CB 0.309 38.690 38.460 -0.131 0.000 1.123 116 Y HN -0.106 nan 8.280 nan 0.000 0.524 117 L N -0.971 120.202 121.223 -0.084 0.000 2.399 117 L HA 0.491 4.831 4.340 -0.000 0.000 0.265 117 L C 1.404 178.222 176.870 -0.086 0.000 1.089 117 L CA -0.076 54.690 54.840 -0.123 0.000 0.802 117 L CB 0.779 42.694 42.059 -0.240 0.000 1.180 117 L HN 0.315 nan 8.230 nan 0.000 0.454 118 G N 0.950 109.714 108.800 -0.061 0.000 2.153 118 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 118 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 118 G C 0.487 175.387 174.900 -0.001 0.000 0.994 118 G CA 0.475 45.557 45.100 -0.030 0.000 0.698 118 G HN 0.734 nan 8.290 nan 0.000 0.521 119 Q N -1.171 118.639 119.800 0.017 0.000 2.139 119 Q HA 0.448 4.788 4.340 -0.000 0.000 0.219 119 Q C 1.737 177.797 176.000 0.099 0.000 0.805 119 Q CA 0.355 56.182 55.803 0.041 0.000 1.024 119 Q CB 0.951 29.698 28.738 0.015 0.000 1.163 119 Q HN 1.390 nan 8.270 nan 0.000 0.485 120 G N 1.056 109.939 108.800 0.138 0.000 2.155 120 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 120 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 120 G C 0.675 175.723 174.900 0.246 0.000 0.983 120 G CA 0.491 45.749 45.100 0.263 0.000 0.676 120 G HN 0.397 nan 8.290 nan 0.000 0.528 121 L N -0.594 120.711 121.223 0.137 0.000 2.291 121 L HA 0.113 4.453 4.340 -0.000 0.000 0.214 121 L C 2.666 179.575 176.870 0.064 0.000 1.120 121 L CA 0.845 55.755 54.840 0.118 0.000 0.799 121 L CB -0.337 41.800 42.059 0.131 0.000 0.925 121 L HN 0.354 nan 8.230 nan 0.000 0.446 122 I N -0.740 119.815 120.570 -0.024 0.000 2.335 122 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 122 I C 2.208 178.228 176.117 -0.162 0.000 1.129 122 I CA 1.669 62.904 61.300 -0.107 0.000 1.402 122 I CB -0.260 37.571 38.000 -0.283 0.000 1.069 122 I HN 0.103 nan 8.210 nan 0.000 0.424 123 Y N 1.504 121.731 120.300 -0.120 0.000 2.089 123 Y HA -0.108 4.442 4.550 -0.000 0.000 0.282 123 Y C -0.201 175.343 175.900 -0.593 0.000 1.139 123 Y CA 2.084 59.957 58.100 -0.379 0.000 1.123 123 Y CB -2.493 35.616 38.460 -0.586 0.000 0.980 123 Y HN 0.240 nan 8.280 nan 0.000 0.493 124 P HA -0.153 nan 4.420 nan 0.000 0.218 124 P C 1.527 178.803 177.300 -0.041 0.000 1.149 124 P CA 1.600 64.500 63.100 -0.332 0.000 0.817 124 P CB -0.052 31.658 31.700 0.016 0.000 0.785 125 L N -1.185 120.089 121.223 0.085 0.000 2.005 125 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 125 L C 2.712 179.694 176.870 0.187 0.000 1.072 125 L CA 0.993 55.989 54.840 0.259 0.000 0.744 125 L CB -1.190 41.102 42.059 0.389 0.000 0.895 125 L HN -0.052 nan 8.230 nan 0.000 0.433 126 L N -0.247 121.115 121.223 0.232 0.000 2.046 126 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 126 L C 2.310 179.279 176.870 0.166 0.000 1.077 126 L CA 1.695 56.682 54.840 0.245 0.000 0.747 126 L CB -0.406 41.804 42.059 0.252 0.000 0.896 126 L HN 0.105 nan 8.230 nan 0.000 0.432 127 L N -0.752 120.558 121.223 0.145 0.000 2.046 127 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 127 L C 2.671 179.741 176.870 0.334 0.000 1.077 127 L CA 1.182 56.219 54.840 0.329 0.000 0.747 127 L CB -0.950 41.134 42.059 0.042 0.000 0.896 127 L HN 0.396 nan 8.230 nan 0.000 0.432 128 A N -0.049 122.865 122.820 0.156 0.000 1.877 128 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 128 A C 1.558 178.970 177.584 -0.288 0.000 1.186 128 A CA 0.851 52.932 52.037 0.075 0.000 0.620 128 A CB -0.477 18.662 19.000 0.231 0.000 0.822 128 A HN 0.291 nan 8.150 nan 0.000 0.443 132 Q N 1.266 120.754 119.800 -0.521 0.000 2.020 132 Q HA -0.005 4.334 4.340 -0.000 0.000 0.202 132 Q C 1.349 177.114 176.000 -0.391 0.000 0.982 132 Q CA 2.408 57.873 55.803 -0.563 0.000 0.838 132 Q CB 0.069 28.246 28.738 -0.934 0.000 0.899 132 Q HN 0.351 nan 8.270 nan 0.000 0.423 133 K N -0.902 119.235 120.400 -0.439 0.000 2.103 133 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 133 K C 1.662 178.036 176.600 -0.377 0.000 1.048 133 K CA 1.253 57.272 56.287 -0.447 0.000 0.930 133 K CB -0.217 31.938 32.500 -0.575 0.000 0.716 133 K HN 0.172 nan 8.250 nan 0.000 0.444 134 F N 1.678 121.414 119.950 -0.358 0.000 2.699 134 F HA -0.084 4.442 4.527 -0.000 0.000 0.298 134 F C 1.974 177.649 175.800 -0.208 0.000 1.154 134 F CA 0.808 58.637 58.000 -0.286 0.000 1.457 134 F CB -0.024 38.774 39.000 -0.338 0.000 1.106 134 F HN 0.005 nan 8.300 nan 0.000 0.585 135 Q N 0.192 119.959 119.800 -0.055 0.000 2.435 135 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 135 Q C 0.633 176.612 176.000 -0.034 0.000 0.956 135 Q CA 0.271 56.036 55.803 -0.064 0.000 0.917 135 Q CB -0.541 28.131 28.738 -0.110 0.000 0.997 135 Q HN 0.352 nan 8.270 nan 0.000 0.497 136 E N 2.286 122.472 120.200 -0.023 0.000 2.406 136 E HA -0.023 4.327 4.350 -0.000 0.000 0.258 136 E C -1.790 174.823 176.600 0.022 0.000 1.043 136 E CA -1.258 55.160 56.400 0.030 0.000 0.929 136 E CB 0.916 30.670 29.700 0.091 0.000 0.969 136 E HN -0.080 nan 8.360 nan 0.000 0.462 137 P HA -0.118 nan 4.420 nan 0.000 0.216 137 P C 0.013 177.281 177.300 -0.054 0.000 1.150 137 P CA 1.103 64.182 63.100 -0.034 0.000 0.837 137 P CB 0.289 31.960 31.700 -0.048 0.000 0.786 138 D N -2.184 118.138 120.400 -0.130 0.000 2.339 138 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 138 D C 0.159 176.466 176.300 0.010 0.000 1.050 138 D CA 0.641 54.528 54.000 -0.189 0.000 0.856 138 D CB -0.357 40.025 40.800 -0.697 0.000 0.922 138 D HN 0.122 nan 8.370 nan 0.000 0.518 139 T N 1.794 116.411 114.554 0.106 0.000 2.737 139 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 139 T C 1.144 175.974 174.700 0.216 0.000 0.922 139 T CA -0.256 61.965 62.100 0.203 0.000 1.079 139 T CB 0.720 69.678 68.868 0.149 0.000 0.892 139 T HN 0.005 nan 8.240 nan 0.000 0.514 140 N N 1.801 120.626 118.700 0.209 0.000 2.250 140 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 140 N C -0.056 175.615 175.510 0.269 0.000 1.116 140 N CA 0.156 53.319 53.050 0.188 0.000 0.881 140 N CB 0.979 39.530 38.487 0.106 0.000 1.006 140 N HN 0.443 nan 8.380 nan 0.000 0.491 141 T N 1.122 115.830 114.554 0.257 0.000 2.971 141 T HA 0.549 4.899 4.350 -0.000 0.000 0.304 141 T C -0.348 174.350 174.700 -0.002 0.000 1.038 141 T CA -0.417 61.784 62.100 0.169 0.000 1.007 141 T CB 2.138 71.083 68.868 0.128 0.000 1.055 141 T HN -0.134 nan 8.240 nan 0.000 0.451 142 I N 2.925 123.396 120.570 -0.164 0.000 2.433 142 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 142 I C 0.005 176.031 176.117 -0.153 0.000 1.001 142 I CA -1.256 59.850 61.300 -0.323 0.000 1.119 142 I CB 1.907 39.531 38.000 -0.628 0.000 1.289 142 I HN 0.443 nan 8.210 nan 0.000 0.438 143 V N 2.845 122.699 119.914 -0.099 0.000 2.881 143 V HA 1.022 5.142 4.120 -0.000 0.000 0.316 143 V C -0.371 175.664 176.094 -0.098 0.000 1.070 143 V CA -0.423 61.854 62.300 -0.038 0.000 0.976 143 V CB 1.713 33.457 31.823 -0.131 0.000 1.038 143 V HN 0.855 nan 8.190 nan 0.000 0.446 144 A N 2.824 125.507 122.820 -0.228 0.000 2.515 144 A HA 0.921 5.241 4.320 -0.000 0.000 0.298 144 A C -0.825 176.537 177.584 -0.370 0.000 1.059 144 A CA -0.380 51.339 52.037 -0.530 0.000 0.698 144 A CB 2.030 20.147 19.000 -1.472 0.000 1.289 144 A HN 1.418 nan 8.150 nan 0.000 0.404 145 E N 1.010 121.068 120.200 -0.237 0.000 3.935 145 E HA 0.332 4.682 4.350 -0.000 0.000 0.226 145 E C -2.881 173.663 176.600 -0.093 0.000 1.220 145 E CA -1.813 54.501 56.400 -0.143 0.000 1.226 145 E CB 0.044 29.686 29.700 -0.096 0.000 1.237 145 E HN 0.364 nan 8.360 nan 0.000 0.417 146 P HA -0.041 nan 4.420 nan 0.000 0.267 146 P C 0.065 177.329 177.300 -0.060 0.000 1.200 146 P CA 0.015 63.095 63.100 -0.033 0.000 0.772 146 P CB 0.794 32.529 31.700 0.058 0.000 0.855 147 D N 2.337 122.694 120.400 -0.073 0.000 2.583 147 D HA -0.118 4.522 4.640 -0.000 0.000 0.232 147 D C 1.539 177.841 176.300 0.003 0.000 1.128 147 D CA 0.233 54.235 54.000 0.002 0.000 0.859 147 D CB 0.745 41.640 40.800 0.158 0.000 1.169 147 D HN 0.393 nan 8.370 nan 0.000 0.481 148 R N 3.476 123.989 120.500 0.022 0.000 2.241 148 R HA -0.116 4.224 4.340 -0.000 0.000 0.224 148 R C 1.486 177.813 176.300 0.044 0.000 1.101 148 R CA 0.983 57.097 56.100 0.024 0.000 0.995 148 R CB -0.100 30.214 30.300 0.022 0.000 0.870 148 R HN 0.355 nan 8.270 nan 0.000 0.463 149 R N 0.367 120.916 120.500 0.082 0.000 2.275 149 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 149 R C 0.398 176.766 176.300 0.113 0.000 0.989 149 R CA 0.190 56.357 56.100 0.111 0.000 1.016 149 R CB -0.074 30.320 30.300 0.157 0.000 0.918 149 R HN 0.120 nan 8.270 nan 0.000 0.473 150 N N 1.847 120.559 118.700 0.020 0.000 3.050 150 N HA -0.012 4.728 4.740 -0.000 0.000 0.289 150 N C 0.338 175.820 175.510 -0.047 0.000 1.209 150 N CA 0.138 53.116 53.050 -0.120 0.000 1.154 150 N CB 0.437 38.611 38.487 -0.521 0.000 1.444 150 N HN -0.081 nan 8.380 nan 0.000 0.529 151 K N -0.067 120.342 120.400 0.015 0.000 2.103 151 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 151 K C 1.063 177.688 176.600 0.041 0.000 1.048 151 K CA 0.566 56.874 56.287 0.034 0.000 0.930 151 K CB -0.720 31.802 32.500 0.037 0.000 0.716 151 K HN 0.305 nan 8.250 nan 0.000 0.444 155 H N 1.980 121.077 119.070 0.047 0.000 2.319 155 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 155 H C 1.978 177.375 175.328 0.115 0.000 1.092 155 H CA 2.812 58.908 56.048 0.080 0.000 1.302 155 H CB 0.043 29.846 29.762 0.068 0.000 1.373 155 H HN 0.071 nan 8.280 nan 0.000 0.497 156 V N 0.145 120.028 119.914 -0.051 0.000 2.287 156 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 156 V C 2.248 178.317 176.094 -0.042 0.000 1.053 156 V CA 2.008 64.218 62.300 -0.150 0.000 1.027 156 V CB -0.799 30.737 31.823 -0.478 0.000 0.646 156 V HN 0.336 nan 8.190 nan 0.000 0.447 157 F N 0.647 120.565 119.950 -0.053 0.000 2.095 157 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 157 F C 2.379 178.297 175.800 0.197 0.000 1.104 157 F CA 1.611 59.576 58.000 -0.059 0.000 1.232 157 F CB -0.796 37.947 39.000 -0.428 0.000 0.987 157 F HN 0.078 nan 8.300 nan 0.000 0.475 158 K N 0.055 120.618 120.400 0.272 0.000 2.063 158 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 158 K C 2.056 178.733 176.600 0.128 0.000 1.048 158 K CA 1.267 57.670 56.287 0.193 0.000 0.928 158 K CB -0.205 32.349 32.500 0.090 0.000 0.713 158 K HN 0.127 nan 8.250 nan 0.000 0.442 159 K N 0.239 120.665 120.400 0.042 0.000 2.209 159 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 159 K C 1.769 178.458 176.600 0.149 0.000 1.048 159 K CA 0.949 57.218 56.287 -0.030 0.000 0.940 159 K CB -0.088 32.419 32.500 0.011 0.000 0.729 159 K HN 0.231 nan 8.250 nan 0.000 0.451 160 C N 0.050 119.606 119.300 0.426 0.000 2.613 160 C HA 0.212 4.672 4.460 -0.000 0.000 0.273 160 C C 1.515 176.792 174.990 0.479 0.000 1.304 160 C CA 0.314 59.674 59.018 0.569 0.000 1.702 160 C CB -0.727 27.430 27.740 0.694 0.000 1.792 160 C HN 0.728 nan 8.230 nan 0.000 0.588 161 G N -0.147 108.849 108.800 0.326 0.000 2.211 161 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.201 161 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.201 161 G C -0.048 174.929 174.900 0.128 0.000 0.997 161 G CA -0.592 44.621 45.100 0.188 0.000 0.652 161 G HN 0.364 nan 8.290 nan 0.000 0.500 162 F N 2.290 122.340 119.950 0.167 0.000 2.538 162 F HA 0.497 5.023 4.527 -0.000 0.000 0.371 162 F C 1.007 176.842 175.800 0.058 0.000 1.087 162 F CA 0.287 58.342 58.000 0.092 0.000 1.250 162 F CB 1.159 40.196 39.000 0.063 0.000 1.110 162 F HN 0.041 nan 8.300 nan 0.000 0.570 163 Q N 4.172 124.073 119.800 0.169 0.000 2.293 163 Q HA 0.364 4.704 4.340 -0.000 0.000 0.261 163 Q C -2.317 173.736 176.000 0.088 0.000 0.960 163 Q CA -2.228 53.638 55.803 0.105 0.000 0.882 163 Q CB 1.583 30.353 28.738 0.054 0.000 1.275 163 Q HN 0.357 nan 8.270 nan 0.000 0.445 164 P HA 0.168 nan 4.420 nan 0.000 0.271 164 P C -0.109 177.207 177.300 0.026 0.000 1.216 164 P CA -0.015 63.111 63.100 0.043 0.000 0.776 164 P CB 1.053 32.781 31.700 0.047 0.000 0.881 165 V N 2.641 122.560 119.914 0.007 0.000 2.735 165 V HA 0.158 4.278 4.120 -0.000 0.000 0.234 165 V C 0.826 176.934 176.094 0.024 0.000 1.121 165 V CA 1.344 63.650 62.300 0.009 0.000 1.160 165 V CB -0.565 31.248 31.823 -0.018 0.000 0.908 165 V HN 0.757 nan 8.190 nan 0.000 0.495 166 K N -0.179 120.232 120.400 0.020 0.000 2.685 166 K HA 0.353 4.673 4.320 -0.000 0.000 0.290 166 K C -1.483 175.131 176.600 0.024 0.000 1.018 166 K CA -0.767 55.541 56.287 0.034 0.000 0.860 166 K CB 1.464 33.999 32.500 0.058 0.000 1.498 166 K HN 0.089 nan 8.250 nan 0.000 0.390 167 E N 0.902 121.119 120.200 0.030 0.000 2.398 167 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 167 E C -0.384 176.233 176.600 0.028 0.000 1.046 167 E CA -0.598 55.812 56.400 0.018 0.000 0.908 167 E CB 1.327 31.042 29.700 0.025 0.000 0.963 167 E HN 0.407 nan 8.360 nan 0.000 0.431 168 V N -0.380 119.517 119.914 -0.029 0.000 2.483 168 V HA 0.283 4.403 4.120 -0.000 0.000 0.297 168 V C -0.297 175.739 176.094 -0.097 0.000 1.027 168 V CA -0.951 61.293 62.300 -0.092 0.000 0.855 168 V CB 1.726 33.323 31.823 -0.377 0.000 0.995 168 V HN 0.533 nan 8.190 nan 0.000 0.424 169 E N 5.019 125.253 120.200 0.058 0.000 1.814 169 E HA 0.366 4.716 4.350 -0.000 0.000 0.264 169 E C -0.547 176.108 176.600 0.092 0.000 1.179 169 E CA 0.074 56.523 56.400 0.082 0.000 0.972 169 E CB 1.077 30.857 29.700 0.134 0.000 1.077 169 E HN 0.676 nan 8.360 nan 0.000 0.417 170 L N 2.935 124.136 121.223 -0.037 0.000 2.416 170 L HA 0.227 4.566 4.340 -0.000 0.000 0.262 170 L C -1.170 175.712 176.870 0.021 0.000 1.093 170 L CA -1.907 52.913 54.840 -0.034 0.000 0.801 170 L CB 0.422 42.397 42.059 -0.141 0.000 1.191 170 L HN 0.159 nan 8.230 nan 0.000 0.459 171 P HA -0.156 nan 4.420 nan 0.000 0.218 171 P C 0.414 177.712 177.300 -0.003 0.000 1.148 171 P CA 1.160 64.274 63.100 0.024 0.000 0.822 171 P CB 0.063 31.778 31.700 0.026 0.000 0.784 172 D N -1.229 119.156 120.400 -0.025 0.000 2.379 172 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 172 D C 0.529 176.805 176.300 -0.041 0.000 1.065 172 D CA 0.325 54.300 54.000 -0.041 0.000 0.848 172 D CB 0.211 40.970 40.800 -0.069 0.000 0.949 172 D HN 0.307 nan 8.370 nan 0.000 0.509 173 K N -0.668 119.710 120.400 -0.036 0.000 2.711 173 K HA 0.406 4.726 4.320 -0.000 0.000 0.294 173 K C -1.513 175.072 176.600 -0.025 0.000 1.037 173 K CA -0.888 55.383 56.287 -0.025 0.000 0.858 173 K CB 0.490 32.974 32.500 -0.027 0.000 1.521 173 K HN -0.158 nan 8.250 nan 0.000 0.386 174 I N 1.942 122.506 120.570 -0.010 0.000 2.297 174 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 174 I C 0.465 176.567 176.117 -0.024 0.000 1.033 174 I CA -0.428 60.864 61.300 -0.014 0.000 1.253 174 I CB 1.258 39.261 38.000 0.006 0.000 1.396 174 I HN 0.766 nan 8.210 nan 0.000 0.476 175 G N 5.818 114.582 108.800 -0.060 0.000 2.502 175 G HA2 0.553 4.513 3.960 -0.000 0.000 0.305 175 G HA3 0.553 4.513 3.960 -0.000 0.000 0.305 175 G C -1.129 173.737 174.900 -0.057 0.000 1.190 175 G CA -0.542 44.518 45.100 -0.067 0.000 0.933 175 G HN 0.420 nan 8.290 nan 0.000 0.503 176 L N 1.197 122.387 121.223 -0.054 0.000 2.277 176 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 176 L C 0.004 176.826 176.870 -0.079 0.000 1.028 176 L CA -0.776 54.038 54.840 -0.043 0.000 0.835 176 L CB 0.935 42.984 42.059 -0.017 0.000 1.215 176 L HN 0.465 nan 8.230 nan 0.000 0.425 180 C N 2.933 121.976 119.300 -0.428 0.000 2.301 180 C HA 0.386 4.846 4.460 -0.000 0.000 0.323 180 C C -0.396 174.531 174.990 -0.105 0.000 1.265 180 C CA -0.398 58.306 59.018 -0.525 0.000 1.503 180 C CB -0.017 26.929 27.740 -1.323 0.000 2.195 180 C HN 0.630 nan 8.230 nan 0.000 0.477 181 E N 3.185 123.359 120.200 -0.043 0.000 2.301 181 E HA 0.087 4.437 4.350 -0.000 0.000 0.275 181 E C 0.669 177.198 176.600 -0.118 0.000 1.030 181 E CA -0.076 56.319 56.400 -0.007 0.000 0.852 181 E CB 1.017 30.704 29.700 -0.021 0.000 1.060 181 E HN 0.836 nan 8.360 nan 0.000 0.401 182 Q N 2.633 122.250 119.800 -0.306 0.000 2.135 182 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 182 Q C 1.432 177.205 176.000 -0.379 0.000 0.981 182 Q CA 1.755 57.064 55.803 -0.823 0.000 0.856 182 Q CB 0.126 28.360 28.738 -0.841 0.000 0.902 182 Q HN 0.519 nan 8.270 nan 0.000 0.425 183 N N -0.399 118.183 118.700 -0.197 0.000 2.166 183 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 183 N C 1.681 177.146 175.510 -0.074 0.000 1.019 183 N CA 1.705 54.686 53.050 -0.114 0.000 0.856 183 N CB -0.687 37.758 38.487 -0.071 0.000 0.993 183 N HN 0.137 nan 8.380 nan 0.000 0.426 184 V N 0.809 120.691 119.914 -0.053 0.000 2.307 184 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 184 V C 2.221 178.323 176.094 0.013 0.000 1.045 184 V CA 1.515 63.807 62.300 -0.012 0.000 1.024 184 V CB -0.976 30.848 31.823 0.001 0.000 0.651 184 V HN 0.166 nan 8.190 nan 0.000 0.449 185 F N 1.561 121.444 119.950 -0.112 0.000 2.095 185 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 185 F C 2.486 178.305 175.800 0.033 0.000 1.104 185 F CA 1.998 59.976 58.000 -0.037 0.000 1.232 185 F CB -0.273 38.657 39.000 -0.118 0.000 0.987 185 F HN 0.144 nan 8.300 nan 0.000 0.475 186 E N 0.465 120.550 120.200 -0.192 0.000 2.110 186 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 186 E C 2.082 178.655 176.600 -0.045 0.000 0.988 186 E CA 1.245 57.540 56.400 -0.174 0.000 0.804 186 E CB -0.435 29.203 29.700 -0.103 0.000 0.745 186 E HN 0.316 nan 8.360 nan 0.000 0.458 187 K N 1.259 121.637 120.400 -0.037 0.000 2.026 187 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 187 K C 1.965 178.590 176.600 0.040 0.000 1.048 187 K CA 1.171 57.465 56.287 0.013 0.000 0.929 187 K CB 0.010 32.512 32.500 0.002 0.000 0.713 187 K HN -0.124 nan 8.250 nan 0.000 0.439 188 R N -0.775 119.735 120.500 0.015 0.000 2.092 188 R HA -0.113 4.226 4.340 -0.000 0.000 0.231 188 R C 2.176 178.609 176.300 0.221 0.000 1.119 188 R CA 1.427 57.606 56.100 0.131 0.000 0.970 188 R CB -1.106 29.286 30.300 0.154 0.000 0.864 188 R HN 0.458 nan 8.270 nan 0.000 0.440 189 W N 1.436 122.566 121.300 -0.283 0.000 2.358 189 W HA -0.168 4.492 4.660 0.000 0.000 0.303 189 W C 2.545 179.071 176.519 0.011 0.000 1.208 189 W CA 1.944 59.140 57.345 -0.248 0.000 1.274 189 W CB -0.351 28.731 29.460 -0.630 0.000 1.138 189 W HN 0.055 nan 8.180 nan 0.000 0.515 190 S N 0.315 116.146 115.700 0.217 0.000 2.353 190 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 190 S C 1.595 176.214 174.600 0.031 0.000 1.035 190 S CA 2.081 60.342 58.200 0.103 0.000 1.025 190 S CB -0.763 62.526 63.200 0.148 0.000 0.902 190 S HN 0.267 nan 8.310 nan 0.000 0.440 191 D N 0.657 121.123 120.400 0.110 0.000 2.116 191 D HA -0.150 4.489 4.640 -0.000 0.000 0.193 191 D C 1.574 177.970 176.300 0.160 0.000 0.998 191 D CA 1.174 55.260 54.000 0.143 0.000 0.836 191 D CB -0.678 40.246 40.800 0.208 0.000 0.951 191 D HN 0.640 nan 8.370 nan 0.000 0.449 192 W N 1.929 123.238 121.300 0.015 0.000 2.333 192 W HA -0.159 4.501 4.660 -0.000 0.000 0.316 192 W C 0.655 176.983 176.519 -0.319 0.000 1.215 192 W CA 0.803 57.989 57.345 -0.265 0.000 1.278 192 W CB -0.018 29.096 29.460 -0.576 0.000 1.154 192 W HN -0.141 nan 8.180 nan 0.000 0.486 196 K N -0.343 120.029 120.400 -0.045 0.000 2.826 196 K HA 0.256 4.576 4.320 -0.000 0.000 0.206 196 K C -0.547 176.108 176.600 0.091 0.000 1.116 196 K CA -0.548 55.745 56.287 0.010 0.000 1.045 196 K CB 0.190 32.691 32.500 0.002 0.000 0.758 196 K HN -0.058 nan 8.250 nan 0.000 0.465 197 F N 0.000 119.911 119.950 -0.065 0.000 2.286 197 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 197 F CA 0.000 58.008 58.000 0.014 0.000 1.383 197 F CB 0.000 39.074 39.000 0.123 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574