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 1qp0_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLERNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.586 174.700 -0.190 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 3 T CB 0.000 68.942 68.868 0.124 0.000 0.612 4 I N 1.558 122.025 120.570 -0.172 0.000 2.315 4 I HA -0.135 4.033 4.170 -0.003 0.000 0.251 4 I C 2.009 177.971 176.117 -0.258 0.000 1.125 4 I CA 1.686 62.778 61.300 -0.346 0.000 1.392 4 I CB 0.017 37.941 38.000 -0.126 0.000 1.065 4 I HN 0.153 nan 8.210 nan 0.000 0.424 5 K N 0.745 121.056 120.400 -0.147 0.000 2.097 5 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 5 K C 1.578 178.108 176.600 -0.118 0.000 1.049 5 K CA 1.821 58.043 56.287 -0.107 0.000 0.933 5 K CB -0.111 32.350 32.500 -0.065 0.000 0.717 5 K HN 0.436 nan 8.250 nan 0.000 0.442 6 D N -0.198 120.123 120.400 -0.131 0.000 2.224 6 D HA -0.107 4.531 4.640 -0.003 0.000 0.205 6 D C 1.775 177.987 176.300 -0.147 0.000 0.965 6 D CA 0.867 54.801 54.000 -0.110 0.000 0.852 6 D CB -0.035 40.718 40.800 -0.078 0.000 0.947 6 D HN 0.022 nan 8.370 nan 0.000 0.494 7 V N 1.750 121.515 119.914 -0.249 0.000 2.302 7 V HA -0.141 3.977 4.120 -0.003 0.000 0.243 7 V C 2.726 178.712 176.094 -0.179 0.000 1.036 7 V CA 1.510 63.654 62.300 -0.259 0.000 1.020 7 V CB -1.035 30.513 31.823 -0.459 0.000 0.657 7 V HN 0.151 nan 8.190 nan 0.000 0.453 8 A N 0.248 122.962 122.820 -0.176 0.000 1.903 8 A HA -0.364 3.955 4.320 -0.003 0.000 0.219 8 A C 2.343 179.872 177.584 -0.091 0.000 1.191 8 A CA 2.750 54.712 52.037 -0.125 0.000 0.638 8 A CB -0.643 18.294 19.000 -0.106 0.000 0.823 8 A HN 0.544 nan 8.150 nan 0.000 0.451 9 K N -1.000 119.350 120.400 -0.083 0.000 2.057 9 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 9 K C 2.329 178.898 176.600 -0.052 0.000 1.049 9 K CA 1.708 57.959 56.287 -0.059 0.000 0.931 9 K CB -0.143 32.326 32.500 -0.052 0.000 0.714 9 K HN 0.350 nan 8.250 nan 0.000 0.440 10 R N 0.098 120.564 120.500 -0.058 0.000 2.092 10 R HA -0.022 4.316 4.340 -0.003 0.000 0.231 10 R C 1.655 177.930 176.300 -0.041 0.000 1.119 10 R CA 1.504 57.579 56.100 -0.042 0.000 0.970 10 R CB -0.255 30.022 30.300 -0.038 0.000 0.864 10 R HN 0.258 nan 8.270 nan 0.000 0.440 11 A N 0.311 123.096 122.820 -0.059 0.000 2.238 11 A HA 0.051 4.369 4.320 -0.003 0.000 0.208 11 A C -0.102 177.452 177.584 -0.050 0.000 1.177 11 A CA 0.478 52.480 52.037 -0.059 0.000 0.804 11 A CB -0.723 18.224 19.000 -0.088 0.000 0.823 11 A HN 0.699 nan 8.150 nan 0.000 0.482 12 N N -1.841 116.832 118.700 -0.045 0.000 2.740 12 N HA -0.131 4.608 4.740 -0.003 0.000 0.248 12 N C -0.227 175.259 175.510 -0.039 0.000 1.062 12 N CA 0.550 53.578 53.050 -0.036 0.000 0.704 12 N CB -2.339 36.132 38.487 -0.026 0.000 0.968 12 N HN 1.125 nan 8.380 nan 0.000 0.547 13 V N -5.045 114.839 119.914 -0.050 0.000 3.181 13 V HA 0.851 4.969 4.120 -0.003 0.000 0.307 13 V C 0.489 176.553 176.094 -0.050 0.000 1.310 13 V CA -0.443 61.828 62.300 -0.049 0.000 1.067 13 V CB 1.576 33.363 31.823 -0.060 0.000 1.081 13 V HN 0.316 nan 8.190 nan 0.000 0.453 14 S N 0.293 115.968 115.700 -0.041 0.000 2.634 14 S HA 0.294 4.762 4.470 -0.003 0.000 0.261 14 S C 1.241 175.813 174.600 -0.048 0.000 1.271 14 S CA 0.563 58.741 58.200 -0.036 0.000 0.985 14 S CB 1.040 64.229 63.200 -0.018 0.000 0.968 14 S HN 1.883 nan 8.310 nan 0.000 0.568 15 T N -1.305 113.223 114.554 -0.044 0.000 3.014 15 T HA -0.009 4.339 4.350 -0.003 0.000 0.263 15 T C 1.782 176.463 174.700 -0.032 0.000 1.078 15 T CA 1.272 63.337 62.100 -0.058 0.000 1.135 15 T CB -1.244 67.594 68.868 -0.050 0.000 0.895 15 T HN 0.634 nan 8.240 nan 0.000 0.480 16 T N 2.179 116.737 114.554 0.005 0.000 2.746 16 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 16 T C 2.154 176.936 174.700 0.136 0.000 1.039 16 T CA 1.852 63.995 62.100 0.072 0.000 1.142 16 T CB -0.849 68.084 68.868 0.108 0.000 0.866 16 T HN 0.472 nan 8.240 nan 0.000 0.444 17 T N 1.775 116.361 114.554 0.053 0.000 2.614 17 T HA -0.095 4.253 4.350 -0.003 0.000 0.263 17 T C 2.182 176.867 174.700 -0.024 0.000 1.055 17 T CA 1.229 63.344 62.100 0.025 0.000 1.162 17 T CB -0.650 68.200 68.868 -0.030 0.000 0.863 17 T HN 0.110 nan 8.240 nan 0.000 0.414 18 V N 1.598 121.460 119.914 -0.088 0.000 2.252 18 V HA -0.256 3.862 4.120 -0.003 0.000 0.255 18 V C 2.669 178.687 176.094 -0.127 0.000 1.071 18 V CA 2.359 64.567 62.300 -0.153 0.000 1.050 18 V CB -1.095 30.628 31.823 -0.167 0.000 0.654 18 V HN 0.615 nan 8.190 nan 0.000 0.448 19 S N -0.846 114.804 115.700 -0.083 0.000 2.380 19 S HA -0.316 4.152 4.470 -0.003 0.000 0.217 19 S C 1.997 176.529 174.600 -0.114 0.000 1.036 19 S CA 1.958 60.098 58.200 -0.101 0.000 1.050 19 S CB -0.721 62.400 63.200 -0.131 0.000 1.016 19 S HN 0.706 nan 8.310 nan 0.000 0.419 20 H N 0.759 119.792 119.070 -0.063 0.000 2.414 20 H HA -0.138 4.415 4.556 -0.005 0.000 0.290 20 H C 2.378 177.658 175.328 -0.080 0.000 1.125 20 H CA 2.025 58.039 56.048 -0.056 0.000 1.207 20 H CB -1.092 28.638 29.762 -0.053 0.000 1.356 20 H HN 0.491 nan 8.280 nan 0.000 0.494 21 V N 0.139 120.034 119.914 -0.032 0.000 2.307 21 V HA -0.150 3.968 4.120 -0.003 0.000 0.245 21 V C 2.426 178.463 176.094 -0.094 0.000 1.045 21 V CA 1.563 63.786 62.300 -0.129 0.000 1.024 21 V CB -0.726 30.898 31.823 -0.332 0.000 0.651 21 V HN 0.283 nan 8.190 nan 0.000 0.449 22 I N 1.329 121.807 120.570 -0.152 0.000 2.454 22 I HA -0.178 3.990 4.170 -0.003 0.000 0.254 22 I C 1.547 177.703 176.117 0.065 0.000 1.156 22 I CA 1.922 63.208 61.300 -0.024 0.000 1.433 22 I CB -0.243 37.743 38.000 -0.024 0.000 1.082 22 I HN 0.564 nan 8.210 nan 0.000 0.432 23 N N 0.687 119.398 118.700 0.018 0.000 2.282 23 N HA 0.107 4.845 4.740 -0.003 0.000 0.240 23 N C -0.451 175.086 175.510 0.046 0.000 1.182 23 N CA -0.116 52.952 53.050 0.029 0.000 0.874 23 N CB 0.656 39.135 38.487 -0.014 0.000 1.126 23 N HN 0.106 nan 8.380 nan 0.000 0.516 24 K N 0.531 120.972 120.400 0.068 0.000 3.213 24 K HA -0.190 4.128 4.320 -0.003 0.000 0.266 24 K C 0.703 177.354 176.600 0.085 0.000 0.911 24 K CA 0.617 56.948 56.287 0.075 0.000 0.684 24 K CB -1.285 31.261 32.500 0.076 0.000 1.402 24 K HN 0.169 nan 8.250 nan 0.000 0.465 25 T N -0.743 113.883 114.554 0.120 0.000 3.069 25 T HA 0.112 4.461 4.350 -0.003 0.000 0.252 25 T C 0.024 174.879 174.700 0.258 0.000 1.053 25 T CA 0.328 62.524 62.100 0.160 0.000 0.964 25 T CB 0.071 68.985 68.868 0.077 0.000 1.005 25 T HN 0.592 nan 8.240 nan 0.000 0.532 26 R N -0.680 119.955 120.500 0.224 0.000 2.739 26 R HA 0.416 4.754 4.340 -0.003 0.000 0.266 26 R C -1.285 175.048 176.300 0.054 0.000 1.044 26 R CA -0.919 55.239 56.100 0.096 0.000 0.885 26 R CB -0.343 29.920 30.300 -0.062 0.000 1.260 26 R HN -0.026 nan 8.270 nan 0.000 0.477 27 F N 2.389 122.319 119.950 -0.033 0.000 2.628 27 F HA 0.448 4.973 4.527 -0.004 0.000 0.362 27 F C -0.735 175.041 175.800 -0.040 0.000 1.148 27 F CA 0.844 58.830 58.000 -0.023 0.000 1.352 27 F CB 0.771 39.761 39.000 -0.018 0.000 1.081 27 F HN 0.300 nan 8.300 nan 0.000 0.605 28 V N 5.027 124.185 119.914 -1.260 0.000 2.851 28 V HA 0.589 4.707 4.120 -0.003 0.000 0.307 28 V C -0.166 175.372 176.094 -0.927 0.000 1.129 28 V CA -0.903 60.958 62.300 -0.733 0.000 0.932 28 V CB 1.223 32.829 31.823 -0.362 0.000 1.024 28 V HN 1.142 nan 8.190 nan 0.000 0.426 29 A N 2.168 124.819 122.820 -0.282 0.000 2.507 29 A HA 0.262 4.580 4.320 -0.003 0.000 0.235 29 A C 1.154 178.668 177.584 -0.117 0.000 1.070 29 A CA 0.342 52.349 52.037 -0.049 0.000 0.768 29 A CB 0.123 19.173 19.000 0.084 0.000 1.011 29 A HN 1.007 nan 8.150 nan 0.000 0.502 30 E N 0.350 120.535 120.200 -0.024 0.000 2.017 30 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 30 E C 1.717 178.321 176.600 0.007 0.000 0.997 30 E CA 1.635 58.033 56.400 -0.004 0.000 0.804 30 E CB -0.100 29.623 29.700 0.039 0.000 0.757 30 E HN 0.852 nan 8.360 nan 0.000 0.448 31 E N -0.307 119.903 120.200 0.018 0.000 2.086 31 E HA -0.227 4.121 4.350 -0.003 0.000 0.200 31 E C 2.114 178.712 176.600 -0.004 0.000 1.012 31 E CA 1.900 58.309 56.400 0.015 0.000 0.812 31 E CB -0.104 29.607 29.700 0.018 0.000 0.743 31 E HN 0.265 nan 8.360 nan 0.000 0.453 32 T N 0.398 114.937 114.554 -0.024 0.000 2.643 32 T HA -0.171 4.177 4.350 -0.003 0.000 0.264 32 T C 1.845 176.493 174.700 -0.086 0.000 1.045 32 T CA 1.097 63.164 62.100 -0.056 0.000 1.155 32 T CB -0.263 68.568 68.868 -0.062 0.000 0.863 32 T HN 0.144 nan 8.240 nan 0.000 0.420 33 R N 0.963 121.405 120.500 -0.096 0.000 2.133 33 R HA -0.173 4.165 4.340 -0.003 0.000 0.245 33 R C 2.424 178.710 176.300 -0.022 0.000 1.137 33 R CA 2.175 58.212 56.100 -0.104 0.000 0.947 33 R CB -0.573 29.721 30.300 -0.011 0.000 0.865 33 R HN 0.562 nan 8.270 nan 0.000 0.437 34 N N -0.241 118.506 118.700 0.078 0.000 2.018 34 N HA -0.245 4.493 4.740 -0.003 0.000 0.196 34 N C 1.898 177.468 175.510 0.101 0.000 1.043 34 N CA 1.255 54.392 53.050 0.144 0.000 0.856 34 N CB -0.298 38.243 38.487 0.091 0.000 1.042 34 N HN 0.262 nan 8.380 nan 0.000 0.423 35 A N 1.226 124.060 122.820 0.024 0.000 1.881 35 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 35 A C 2.505 180.070 177.584 -0.031 0.000 1.215 35 A CA 2.167 54.204 52.037 -0.001 0.000 0.648 35 A CB -1.245 17.740 19.000 -0.025 0.000 0.832 35 A HN 0.166 nan 8.150 nan 0.000 0.455 36 V N -2.372 117.465 119.914 -0.129 0.000 2.287 36 V HA -0.348 3.770 4.120 -0.003 0.000 0.248 36 V C 2.273 178.249 176.094 -0.197 0.000 1.053 36 V CA 2.044 64.198 62.300 -0.243 0.000 1.027 36 V CB -1.452 30.102 31.823 -0.450 0.000 0.646 36 V HN 0.762 nan 8.190 nan 0.000 0.447 37 W N 0.206 121.500 121.300 -0.009 0.000 2.318 37 W HA -0.195 4.465 4.660 -0.000 0.000 0.313 37 W C 2.750 179.264 176.519 -0.008 0.000 1.221 37 W CA 1.276 58.619 57.345 -0.004 0.000 1.266 37 W CB -0.444 29.010 29.460 -0.011 0.000 1.150 37 W HN 0.223 nan 8.180 nan 0.000 0.496 38 A N 0.379 123.344 122.820 0.241 0.000 1.908 38 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 38 A C 1.973 179.610 177.584 0.089 0.000 1.181 38 A CA 2.476 54.592 52.037 0.133 0.000 0.627 38 A CB -1.363 17.687 19.000 0.082 0.000 0.818 38 A HN 0.259 nan 8.150 nan 0.000 0.445 39 A N 0.129 122.978 122.820 0.048 0.000 1.877 39 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 39 A C 2.078 179.689 177.584 0.044 0.000 1.186 39 A CA 1.572 53.616 52.037 0.012 0.000 0.620 39 A CB -0.617 18.353 19.000 -0.050 0.000 0.822 39 A HN 0.492 nan 8.150 nan 0.000 0.443 40 I N -0.821 119.803 120.570 0.090 0.000 2.335 40 I HA -0.241 3.927 4.170 -0.003 0.000 0.251 40 I C 2.233 178.464 176.117 0.189 0.000 1.129 40 I CA 1.434 62.855 61.300 0.202 0.000 1.402 40 I CB -0.576 37.639 38.000 0.359 0.000 1.069 40 I HN 0.217 nan 8.210 nan 0.000 0.424 41 K N 1.371 121.859 120.400 0.147 0.000 1.980 41 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 41 K C 1.944 178.529 176.600 -0.025 0.000 1.043 41 K CA 1.252 57.561 56.287 0.037 0.000 0.938 41 K CB -0.774 31.745 32.500 0.030 0.000 0.724 41 K HN 0.192 nan 8.250 nan 0.000 0.438 42 E N 0.594 120.810 120.200 0.026 0.000 2.171 42 E HA -0.111 4.237 4.350 -0.003 0.000 0.197 42 E C 1.719 178.378 176.600 0.099 0.000 0.997 42 E CA 0.672 57.102 56.400 0.049 0.000 0.810 42 E CB -0.055 29.674 29.700 0.047 0.000 0.738 42 E HN 0.071 nan 8.360 nan 0.000 0.467 43 L N -0.304 120.978 121.223 0.098 0.000 2.395 43 L HA -0.029 4.309 4.340 -0.003 0.000 0.218 43 L C -0.132 176.884 176.870 0.244 0.000 1.130 43 L CA 0.684 55.606 54.840 0.138 0.000 0.826 43 L CB -0.448 41.667 42.059 0.093 0.000 0.941 43 L HN 0.378 nan 8.230 nan 0.000 0.451 44 H N -1.538 117.606 119.070 0.123 0.000 2.794 44 H HA -0.254 4.300 4.556 -0.004 0.000 0.334 44 H C -0.521 174.905 175.328 0.165 0.000 1.154 44 H CA 0.344 56.461 56.048 0.114 0.000 1.129 44 H CB -1.450 28.356 29.762 0.074 0.000 1.600 44 H HN 0.238 nan 8.280 nan 0.000 0.410 45 Y N 1.394 121.760 120.300 0.110 0.000 2.326 45 Y HA 0.497 5.045 4.550 -0.003 0.000 0.337 45 Y C -0.386 175.565 175.900 0.086 0.000 1.023 45 Y CA -0.682 57.471 58.100 0.089 0.000 1.143 45 Y CB 1.379 39.876 38.460 0.061 0.000 1.183 45 Y HN 0.304 nan 8.280 nan 0.000 0.485 46 S N 8.806 124.197 115.700 -0.514 0.000 2.640 46 S HA 0.493 4.961 4.470 -0.003 0.000 0.320 46 S C -2.812 171.317 174.600 -0.786 0.000 1.097 46 S CA -1.603 56.284 58.200 -0.522 0.000 1.092 46 S CB 0.523 63.612 63.200 -0.186 0.000 0.988 46 S HN 0.534 nan 8.310 nan 0.000 0.470 47 P HA 0.101 nan 4.420 nan 0.000 0.271 47 P C -0.409 176.782 177.300 -0.182 0.000 1.226 47 P CA -0.116 62.686 63.100 -0.497 0.000 0.765 47 P CB 0.733 32.283 31.700 -0.249 0.000 0.835 48 S N 2.549 118.210 115.700 -0.064 0.000 2.533 48 S HA 0.246 4.714 4.470 -0.003 0.000 0.282 48 S C 1.378 175.960 174.600 -0.030 0.000 1.304 48 S CA -0.006 58.174 58.200 -0.032 0.000 1.063 48 S CB 0.110 63.312 63.200 0.004 0.000 0.881 48 S HN 0.474 nan 8.310 nan 0.000 0.493 49 A N 4.649 127.449 122.820 -0.033 0.000 2.132 49 A HA 0.129 4.447 4.320 -0.003 0.000 0.213 49 A C 1.994 179.561 177.584 -0.028 0.000 1.154 49 A CA 0.826 52.843 52.037 -0.033 0.000 0.753 49 A CB -0.581 18.401 19.000 -0.029 0.000 0.826 49 A HN 1.147 nan 8.150 nan 0.000 0.469 50 V N -0.536 119.368 119.914 -0.017 0.000 2.488 50 V HA -0.018 4.100 4.120 -0.003 0.000 0.246 50 V C 2.455 178.537 176.094 -0.019 0.000 1.046 50 V CA 2.075 64.368 62.300 -0.013 0.000 1.053 50 V CB -0.508 31.315 31.823 -0.001 0.000 0.679 50 V HN 0.510 nan 8.190 nan 0.000 0.458 51 A N 1.086 123.898 122.820 -0.014 0.000 1.845 51 A HA -0.234 4.084 4.320 -0.003 0.000 0.215 51 A C 2.452 180.017 177.584 -0.032 0.000 1.195 51 A CA 2.120 54.149 52.037 -0.014 0.000 0.616 51 A CB -0.892 18.109 19.000 0.002 0.000 0.832 51 A HN 0.643 nan 8.150 nan 0.000 0.443 52 R N -0.222 120.255 120.500 -0.038 0.000 2.117 52 R HA -0.132 4.206 4.340 -0.003 0.000 0.243 52 R C 2.144 178.381 176.300 -0.105 0.000 1.143 52 R CA 1.997 58.058 56.100 -0.065 0.000 0.968 52 R CB -0.417 29.845 30.300 -0.062 0.000 0.863 52 R HN 0.438 nan 8.270 nan 0.000 0.444 53 S N 0.956 116.599 115.700 -0.096 0.000 2.399 53 S HA -0.112 4.356 4.470 -0.003 0.000 0.231 53 S C 1.673 176.209 174.600 -0.106 0.000 1.022 53 S CA 0.943 59.067 58.200 -0.127 0.000 0.983 53 S CB -0.278 62.881 63.200 -0.069 0.000 0.803 53 S HN 0.281 nan 8.310 nan 0.000 0.480 54 L N 1.964 123.148 121.223 -0.064 0.000 2.012 54 L HA -0.097 4.241 4.340 -0.003 0.000 0.210 54 L C 2.071 178.909 176.870 -0.053 0.000 1.073 54 L CA 1.950 56.764 54.840 -0.043 0.000 0.748 54 L CB -0.669 41.373 42.059 -0.027 0.000 0.891 54 L HN 0.149 nan 8.230 nan 0.000 0.431 55 K N -0.950 119.410 120.400 -0.066 0.000 2.005 55 K HA -0.060 4.258 4.320 -0.003 0.000 0.206 55 K C 1.937 178.484 176.600 -0.088 0.000 1.044 55 K CA 1.667 57.915 56.287 -0.064 0.000 0.942 55 K CB -0.366 32.101 32.500 -0.055 0.000 0.727 55 K HN 0.261 nan 8.250 nan 0.000 0.439 56 V N -0.777 119.047 119.914 -0.150 0.000 2.688 56 V HA -0.112 4.006 4.120 -0.003 0.000 0.256 56 V C 0.380 176.341 176.094 -0.221 0.000 1.084 56 V CA 1.573 63.745 62.300 -0.214 0.000 1.103 56 V CB -1.311 30.263 31.823 -0.415 0.000 0.688 56 V HN 0.715 nan 8.190 nan 0.000 0.480 57 N N 0.992 119.575 118.700 -0.194 0.000 2.815 57 N HA -0.187 4.551 4.740 -0.003 0.000 0.248 57 N C -0.157 175.358 175.510 0.008 0.000 1.110 57 N CA 1.150 54.154 53.050 -0.077 0.000 0.699 57 N CB -1.742 36.744 38.487 -0.001 0.000 1.040 57 N HN 1.145 nan 8.380 nan 0.000 0.555 58 H N -3.843 115.236 119.070 0.014 0.000 3.151 58 H HA 0.304 4.859 4.556 -0.002 0.000 0.333 58 H C 0.579 175.909 175.328 0.002 0.000 1.093 58 H CA -0.175 55.886 56.048 0.021 0.000 1.342 58 H CB 0.413 30.189 29.762 0.025 0.000 1.983 58 H HN 0.060 nan 8.280 nan 0.000 0.503 59 T N -0.509 114.142 114.554 0.161 0.000 3.023 59 T HA -0.047 4.301 4.350 -0.003 0.000 0.266 59 T C 0.908 175.654 174.700 0.077 0.000 1.093 59 T CA 0.522 62.677 62.100 0.092 0.000 1.129 59 T CB -0.167 68.753 68.868 0.087 0.000 0.899 59 T HN 0.620 nan 8.240 nan 0.000 0.491 60 K N 1.388 121.841 120.400 0.088 0.000 3.162 60 K HA -0.139 4.179 4.320 -0.003 0.000 0.268 60 K C -0.549 175.969 176.600 -0.138 0.000 1.062 60 K CA 0.714 56.872 56.287 -0.215 0.000 0.769 60 K CB -2.014 30.334 32.500 -0.253 0.000 1.274 60 K HN 0.905 nan 8.250 nan 0.000 0.478 61 S N -1.020 114.774 115.700 0.157 0.000 2.535 61 S HA 0.741 5.209 4.470 -0.003 0.000 0.272 61 S C -0.484 174.280 174.600 0.274 0.000 1.149 61 S CA -0.799 57.539 58.200 0.230 0.000 0.888 61 S CB 1.737 65.008 63.200 0.118 0.000 1.110 61 S HN 0.664 nan 8.310 nan 0.000 0.463 62 I N -0.162 120.568 120.570 0.266 0.000 2.648 62 I HA 0.971 5.139 4.170 -0.003 0.000 0.304 62 I C 0.042 176.211 176.117 0.087 0.000 1.009 62 I CA -0.512 60.879 61.300 0.152 0.000 1.114 62 I CB 1.599 39.659 38.000 0.101 0.000 1.293 62 I HN 0.907 nan 8.210 nan 0.000 0.449 63 G N 5.753 114.574 108.800 0.035 0.000 2.478 63 G HA2 0.577 4.535 3.960 -0.003 0.000 0.317 63 G HA3 0.577 4.535 3.960 -0.003 0.000 0.317 63 G C -1.507 173.359 174.900 -0.056 0.000 1.259 63 G CA -0.546 44.550 45.100 -0.008 0.000 0.933 63 G HN 0.590 nan 8.290 nan 0.000 0.478 64 L N 3.431 124.598 121.223 -0.093 0.000 2.255 64 L HA 0.449 4.787 4.340 -0.003 0.000 0.289 64 L C -0.350 176.390 176.870 -0.217 0.000 1.046 64 L CA -1.356 53.399 54.840 -0.143 0.000 0.816 64 L CB 1.066 43.036 42.059 -0.150 0.000 1.197 64 L HN 0.389 nan 8.230 nan 0.000 0.427 65 L N 5.768 126.866 121.223 -0.209 0.000 2.449 65 L HA 0.561 4.899 4.340 -0.003 0.000 0.255 65 L C 0.437 177.137 176.870 -0.283 0.000 1.167 65 L CA -0.037 54.650 54.840 -0.254 0.000 1.090 65 L CB 0.170 42.124 42.059 -0.176 0.000 1.385 65 L HN 0.706 nan 8.230 nan 0.000 0.411 66 A N 2.301 124.903 122.820 -0.363 0.000 2.249 66 A HA 0.562 4.880 4.320 -0.003 0.000 0.281 66 A C 1.072 178.356 177.584 -0.500 0.000 1.127 66 A CA 0.270 52.040 52.037 -0.445 0.000 0.833 66 A CB 0.317 19.028 19.000 -0.481 0.000 1.140 66 A HN 0.627 nan 8.150 nan 0.000 0.502 67 T N -0.423 113.730 114.554 -0.669 0.000 2.980 67 T HA 0.271 4.619 4.350 -0.003 0.000 0.239 67 T C 0.808 174.920 174.700 -0.981 0.000 1.011 67 T CA 1.262 62.961 62.100 -0.667 0.000 1.171 67 T CB -0.106 68.386 68.868 -0.627 0.000 0.873 67 T HN 1.002 nan 8.240 nan 0.000 0.431 68 S N -0.216 114.888 115.700 -0.993 0.000 2.596 68 S HA 0.499 4.967 4.470 -0.003 0.000 0.270 68 S C 0.137 174.452 174.600 -0.476 0.000 1.155 68 S CA 0.044 57.636 58.200 -1.013 0.000 0.827 68 S CB 1.653 64.376 63.200 -0.794 0.000 1.130 68 S HN 0.202 nan 8.310 nan 0.000 0.467 69 S N 0.684 116.247 115.700 -0.229 0.000 2.687 69 S HA 0.274 4.742 4.470 -0.003 0.000 0.247 69 S C 1.044 175.680 174.600 0.060 0.000 1.050 69 S CA 0.065 58.225 58.200 -0.066 0.000 1.063 69 S CB 0.049 63.188 63.200 -0.103 0.000 1.039 69 S HN 0.662 nan 8.310 nan 0.000 0.580 70 E N 2.357 122.617 120.200 0.100 0.000 2.051 70 E HA 0.186 4.534 4.350 -0.003 0.000 0.189 70 E C 0.965 177.627 176.600 0.103 0.000 0.979 70 E CA 0.702 57.167 56.400 0.109 0.000 0.803 70 E CB -0.239 29.542 29.700 0.135 0.000 0.761 70 E HN 0.656 nan 8.360 nan 0.000 0.451 71 A N 1.298 124.190 122.820 0.120 0.000 2.581 71 A HA 0.059 4.377 4.320 -0.003 0.000 0.257 71 A C 1.443 179.035 177.584 0.014 0.000 1.022 71 A CA 0.799 52.861 52.037 0.040 0.000 0.812 71 A CB -0.117 18.839 19.000 -0.075 0.000 0.918 71 A HN 0.376 nan 8.150 nan 0.000 0.516 72 A N 3.463 126.297 122.820 0.023 0.000 1.929 72 A HA -0.260 4.058 4.320 -0.003 0.000 0.221 72 A C 1.919 179.506 177.584 0.006 0.000 1.211 72 A CA 2.430 54.485 52.037 0.031 0.000 0.657 72 A CB -1.089 17.947 19.000 0.061 0.000 0.827 72 A HN 1.332 nan 8.150 nan 0.000 0.462 73 Y N -0.503 119.674 120.300 -0.205 0.000 2.014 73 Y HA -0.254 4.294 4.550 -0.003 0.000 0.270 73 Y C 2.126 177.950 175.900 -0.127 0.000 1.145 73 Y CA 2.114 60.058 58.100 -0.260 0.000 1.106 73 Y CB -0.820 37.325 38.460 -0.525 0.000 0.968 73 Y HN 0.290 nan 8.280 nan 0.000 0.484 74 F N 0.230 120.137 119.950 -0.072 0.000 2.027 74 F HA -0.292 4.233 4.527 -0.003 0.000 0.297 74 F C 2.777 178.476 175.800 -0.169 0.000 1.129 74 F CA 1.341 59.242 58.000 -0.164 0.000 1.195 74 F CB -1.779 37.154 39.000 -0.111 0.000 0.960 74 F HN 0.192 nan 8.300 nan 0.000 0.485 75 A N -0.620 122.272 122.820 0.121 0.000 1.997 75 A HA -0.279 4.039 4.320 -0.003 0.000 0.221 75 A C 2.200 179.767 177.584 -0.029 0.000 1.172 75 A CA 2.190 54.244 52.037 0.027 0.000 0.645 75 A CB -0.946 18.072 19.000 0.031 0.000 0.813 75 A HN 0.525 nan 8.150 nan 0.000 0.454 76 E N -0.664 119.500 120.200 -0.060 0.000 2.112 76 E HA -0.065 4.283 4.350 -0.003 0.000 0.190 76 E C 1.933 178.459 176.600 -0.122 0.000 0.979 76 E CA 0.820 57.167 56.400 -0.089 0.000 0.814 76 E CB -0.130 29.510 29.700 -0.101 0.000 0.762 76 E HN 0.701 nan 8.360 nan 0.000 0.460 77 I N 0.811 121.281 120.570 -0.167 0.000 2.163 77 I HA -0.270 3.898 4.170 -0.003 0.000 0.240 77 I C 2.408 178.448 176.117 -0.128 0.000 1.081 77 I CA 1.063 62.260 61.300 -0.171 0.000 1.353 77 I CB -0.525 37.354 38.000 -0.202 0.000 1.054 77 I HN 0.156 nan 8.210 nan 0.000 0.407 78 I N 1.000 121.504 120.570 -0.110 0.000 2.113 78 I HA -0.357 3.811 4.170 -0.003 0.000 0.242 78 I C 2.678 178.735 176.117 -0.099 0.000 1.064 78 I CA 1.683 62.919 61.300 -0.107 0.000 1.320 78 I CB -0.416 37.526 38.000 -0.097 0.000 1.028 78 I HN 0.294 nan 8.210 nan 0.000 0.406 79 E N 0.513 120.662 120.200 -0.085 0.000 2.130 79 E HA -0.297 4.051 4.350 -0.003 0.000 0.196 79 E C 2.167 178.710 176.600 -0.095 0.000 0.998 79 E CA 1.337 57.688 56.400 -0.081 0.000 0.806 79 E CB -0.033 29.627 29.700 -0.066 0.000 0.738 79 E HN 0.558 nan 8.360 nan 0.000 0.459 80 A N 0.361 123.119 122.820 -0.104 0.000 1.828 80 A HA -0.162 4.156 4.320 -0.003 0.000 0.215 80 A C 2.408 179.898 177.584 -0.157 0.000 1.203 80 A CA 1.487 53.455 52.037 -0.115 0.000 0.614 80 A CB -1.024 17.910 19.000 -0.110 0.000 0.844 80 A HN 0.185 nan 8.150 nan 0.000 0.445 81 V N 1.149 120.963 119.914 -0.168 0.000 2.250 81 V HA -0.404 3.714 4.120 -0.003 0.000 0.253 81 V C 2.745 178.690 176.094 -0.249 0.000 1.065 81 V CA 3.015 65.181 62.300 -0.223 0.000 1.039 81 V CB -1.075 30.658 31.823 -0.150 0.000 0.647 81 V HN 0.944 nan 8.190 nan 0.000 0.446 82 E N 0.347 120.456 120.200 -0.150 0.000 2.130 82 E HA -0.285 4.063 4.350 -0.003 0.000 0.196 82 E C 2.101 178.641 176.600 -0.100 0.000 0.998 82 E CA 1.991 58.328 56.400 -0.105 0.000 0.806 82 E CB -0.424 29.233 29.700 -0.072 0.000 0.738 82 E HN 0.515 nan 8.360 nan 0.000 0.459 83 K N 0.233 120.562 120.400 -0.118 0.000 2.063 83 K HA -0.138 4.180 4.320 -0.003 0.000 0.208 83 K C 2.047 178.601 176.600 -0.076 0.000 1.048 83 K CA 1.542 57.788 56.287 -0.069 0.000 0.928 83 K CB -0.308 32.144 32.500 -0.080 0.000 0.713 83 K HN 0.341 nan 8.250 nan 0.000 0.442 84 N N 0.710 119.240 118.700 -0.283 0.000 2.106 84 N HA -0.132 4.606 4.740 -0.003 0.000 0.188 84 N C 2.091 177.258 175.510 -0.572 0.000 1.029 84 N CA 1.051 53.796 53.050 -0.508 0.000 0.848 84 N CB -0.347 37.592 38.487 -0.914 0.000 1.007 84 N HN 0.188 nan 8.380 nan 0.000 0.423 85 C N 0.957 119.905 119.300 -0.586 0.000 2.388 85 C HA -0.165 4.293 4.460 -0.003 0.000 0.277 85 C C 2.570 177.686 174.990 0.209 0.000 1.210 85 C CA 0.412 59.433 59.018 0.005 0.000 1.743 85 C CB -1.536 26.278 27.740 0.123 0.000 2.047 85 C HN 0.408 nan 8.230 nan 0.000 0.458 86 F N 1.365 121.318 119.950 0.004 0.000 2.154 86 F HA -0.220 4.305 4.527 -0.003 0.000 0.301 86 F C 2.552 178.378 175.800 0.043 0.000 1.087 86 F CA 2.090 60.107 58.000 0.028 0.000 1.274 86 F CB -0.603 38.388 39.000 -0.014 0.000 1.009 86 F HN 0.314 nan 8.300 nan 0.000 0.485 87 Q N 0.636 120.469 119.800 0.054 0.000 2.297 87 Q HA -0.108 4.230 4.340 -0.003 0.000 0.204 87 Q C 0.443 176.419 176.000 -0.040 0.000 0.962 87 Q CA 1.005 56.782 55.803 -0.042 0.000 0.879 87 Q CB 0.027 28.803 28.738 0.064 0.000 0.947 87 Q HN 0.419 nan 8.270 nan 0.000 0.462 88 K N -0.834 119.621 120.400 0.093 0.000 2.896 88 K HA 0.221 4.539 4.320 -0.003 0.000 0.210 88 K C 0.579 177.318 176.600 0.231 0.000 1.116 88 K CA 0.292 56.701 56.287 0.202 0.000 1.050 88 K CB 0.942 33.675 32.500 0.388 0.000 0.812 88 K HN 0.246 nan 8.250 nan 0.000 0.462 89 G N 1.049 109.847 108.800 -0.003 0.000 2.382 89 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.259 89 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.259 89 G C 0.259 175.107 174.900 -0.087 0.000 1.009 89 G CA 0.587 45.630 45.100 -0.096 0.000 0.625 89 G HN 0.371 nan 8.290 nan 0.000 0.541 90 Y N 0.959 121.309 120.300 0.084 0.000 2.607 90 Y HA 0.464 5.013 4.550 -0.003 0.000 0.348 90 Y C 1.345 177.315 175.900 0.115 0.000 1.261 90 Y CA 1.009 59.181 58.100 0.121 0.000 1.480 90 Y CB 0.468 39.056 38.460 0.213 0.000 1.358 90 Y HN 0.065 nan 8.280 nan 0.000 0.630 91 T N 3.469 118.156 114.554 0.222 0.000 2.887 91 T HA 0.507 4.855 4.350 -0.003 0.000 0.288 91 T C -1.220 173.578 174.700 0.165 0.000 1.021 91 T CA -0.788 61.406 62.100 0.156 0.000 1.000 91 T CB 0.563 69.485 68.868 0.090 0.000 1.034 91 T HN 0.434 nan 8.240 nan 0.000 0.467 92 L N 4.681 125.974 121.223 0.116 0.000 2.329 92 L HA 0.642 4.980 4.340 -0.003 0.000 0.279 92 L C -1.058 175.839 176.870 0.045 0.000 1.014 92 L CA -0.881 54.008 54.840 0.081 0.000 0.814 92 L CB 1.366 43.454 42.059 0.049 0.000 1.257 92 L HN 0.665 nan 8.230 nan 0.000 0.424 93 I N 5.514 126.101 120.570 0.029 0.000 2.382 93 I HA 0.178 4.346 4.170 -0.003 0.000 0.285 93 I C -0.630 175.456 176.117 -0.052 0.000 1.007 93 I CA -0.697 60.608 61.300 0.009 0.000 1.142 93 I CB 1.874 39.892 38.000 0.030 0.000 1.289 93 I HN 0.334 nan 8.210 nan 0.000 0.453 94 L N 7.087 128.269 121.223 -0.069 0.000 2.281 94 L HA 0.695 5.033 4.340 -0.003 0.000 0.285 94 L C 0.142 176.870 176.870 -0.237 0.000 1.074 94 L CA 0.055 54.813 54.840 -0.136 0.000 0.817 94 L CB 0.797 42.798 42.059 -0.096 0.000 1.168 94 L HN 0.583 nan 8.230 nan 0.000 0.434 95 G N 4.052 112.601 108.800 -0.418 0.000 2.683 95 G HA2 0.425 4.383 3.960 -0.003 0.000 0.299 95 G HA3 0.425 4.383 3.960 -0.003 0.000 0.299 95 G C -1.120 173.305 174.900 -0.793 0.000 1.432 95 G CA -0.704 43.859 45.100 -0.895 0.000 0.978 95 G HN 0.712 nan 8.290 nan 0.000 0.513 96 N N 1.345 119.714 118.700 -0.553 0.000 2.469 96 N HA 0.441 5.179 4.740 -0.003 0.000 0.253 96 N C 0.873 176.306 175.510 -0.128 0.000 0.970 96 N CA -0.444 52.358 53.050 -0.414 0.000 0.940 96 N CB 2.140 40.355 38.487 -0.453 0.000 1.128 96 N HN 0.530 nan 8.380 nan 0.000 0.503 97 A N 2.326 125.071 122.820 -0.123 0.000 2.251 97 A HA 0.033 4.352 4.320 -0.003 0.000 0.209 97 A C -0.121 177.600 177.584 0.228 0.000 1.187 97 A CA -0.372 51.750 52.037 0.141 0.000 0.823 97 A CB -0.669 18.369 19.000 0.063 0.000 0.846 97 A HN 0.979 nan 8.150 nan 0.000 0.486 98 W N 0.157 121.449 121.300 -0.013 0.000 6.840 98 W HA -0.249 4.408 4.660 -0.004 0.000 0.413 98 W C 0.611 177.129 176.519 -0.001 0.000 1.605 98 W CA 0.889 58.234 57.345 -0.001 0.000 1.122 98 W CB -2.422 27.052 29.460 0.023 0.000 2.811 98 W HN 0.701 nan 8.180 nan 0.000 1.578 99 N N -0.095 118.664 118.700 0.098 0.000 2.710 99 N HA -0.323 4.415 4.740 -0.003 0.000 0.249 99 N C -0.175 175.386 175.510 0.085 0.000 1.059 99 N CA 1.075 54.161 53.050 0.060 0.000 0.720 99 N CB -0.717 37.815 38.487 0.074 0.000 0.983 99 N HN 0.660 nan 8.380 nan 0.000 0.544 100 N N 0.311 119.073 118.700 0.104 0.000 2.442 100 N HA 0.213 4.951 4.740 -0.003 0.000 0.274 100 N C 0.849 176.399 175.510 0.067 0.000 1.002 100 N CA -0.811 52.294 53.050 0.092 0.000 0.910 100 N CB 0.914 39.475 38.487 0.124 0.000 1.244 100 N HN 0.010 nan 8.380 nan 0.000 0.492 101 L N 3.176 124.427 121.223 0.046 0.000 1.971 101 L HA -0.111 4.227 4.340 -0.003 0.000 0.215 101 L C 1.846 178.743 176.870 0.046 0.000 1.072 101 L CA 1.952 56.816 54.840 0.039 0.000 0.758 101 L CB -0.809 41.272 42.059 0.037 0.000 0.889 101 L HN 0.706 nan 8.230 nan 0.000 0.433 102 E N -0.083 120.143 120.200 0.043 0.000 2.070 102 E HA -0.263 4.086 4.350 -0.003 0.000 0.197 102 E C 2.341 178.963 176.600 0.037 0.000 1.004 102 E CA 1.549 57.970 56.400 0.035 0.000 0.805 102 E CB -0.230 29.485 29.700 0.026 0.000 0.744 102 E HN 0.387 nan 8.360 nan 0.000 0.451 103 K N 0.175 120.612 120.400 0.060 0.000 2.148 103 K HA -0.117 4.201 4.320 -0.003 0.000 0.204 103 K C 2.172 178.850 176.600 0.131 0.000 1.050 103 K CA 1.266 57.604 56.287 0.085 0.000 0.942 103 K CB 0.032 32.633 32.500 0.168 0.000 0.724 103 K HN 0.278 nan 8.250 nan 0.000 0.446 104 Q N 0.736 120.599 119.800 0.105 0.000 2.049 104 Q HA -0.215 4.123 4.340 -0.003 0.000 0.198 104 Q C 2.035 178.071 176.000 0.061 0.000 0.971 104 Q CA 1.359 57.217 55.803 0.091 0.000 0.833 104 Q CB -0.475 28.283 28.738 0.033 0.000 0.896 104 Q HN 0.286 nan 8.270 nan 0.000 0.434 105 R N 1.428 121.954 120.500 0.045 0.000 2.094 105 R HA -0.133 4.205 4.340 -0.003 0.000 0.239 105 R C 2.389 178.711 176.300 0.037 0.000 1.137 105 R CA 1.615 57.740 56.100 0.042 0.000 0.943 105 R CB -1.037 29.298 30.300 0.058 0.000 0.850 105 R HN 0.242 nan 8.270 nan 0.000 0.433 106 A N 0.764 123.594 122.820 0.017 0.000 1.869 106 A HA -0.246 4.072 4.320 -0.003 0.000 0.218 106 A C 2.170 179.733 177.584 -0.034 0.000 1.203 106 A CA 1.742 53.758 52.037 -0.034 0.000 0.638 106 A CB -1.151 17.782 19.000 -0.111 0.000 0.831 106 A HN 0.552 nan 8.150 nan 0.000 0.450 107 Y N -0.333 119.961 120.300 -0.010 0.000 2.128 107 Y HA -0.154 4.394 4.550 -0.003 0.000 0.284 107 Y C 2.338 178.206 175.900 -0.054 0.000 1.154 107 Y CA 1.347 59.433 58.100 -0.024 0.000 1.149 107 Y CB -0.577 37.862 38.460 -0.035 0.000 0.976 107 Y HN 0.229 nan 8.280 nan 0.000 0.505 108 L N -0.809 120.450 121.223 0.061 0.000 2.013 108 L HA -0.329 4.009 4.340 -0.003 0.000 0.212 108 L C 2.736 179.573 176.870 -0.055 0.000 1.073 108 L CA 2.012 56.765 54.840 -0.144 0.000 0.753 108 L CB -0.760 41.082 42.059 -0.362 0.000 0.890 108 L HN 0.330 nan 8.230 nan 0.000 0.432 109 S N 0.055 115.789 115.700 0.058 0.000 2.356 109 S HA -0.236 4.233 4.470 -0.003 0.000 0.223 109 S C 2.055 176.729 174.600 0.123 0.000 1.032 109 S CA 1.514 59.811 58.200 0.161 0.000 1.005 109 S CB -0.249 63.035 63.200 0.140 0.000 0.867 109 S HN 0.378 nan 8.310 nan 0.000 0.449 110 M N 0.704 120.352 119.600 0.081 0.000 2.086 110 M HA -0.071 4.407 4.480 -0.003 0.000 0.261 110 M C 2.581 178.943 176.300 0.103 0.000 1.067 110 M CA 1.523 56.869 55.300 0.077 0.000 1.116 110 M CB -1.106 31.526 32.600 0.054 0.000 1.348 110 M HN 0.327 nan 8.290 nan 0.000 0.407 111 M N 1.100 120.768 119.600 0.114 0.000 2.073 111 M HA -0.188 4.290 4.480 -0.003 0.000 0.258 111 M C 2.680 179.047 176.300 0.111 0.000 1.070 111 M CA 2.111 57.469 55.300 0.097 0.000 1.103 111 M CB -1.081 31.552 32.600 0.055 0.000 1.321 111 M HN 0.469 nan 8.290 nan 0.000 0.405 112 A N 0.305 123.219 122.820 0.156 0.000 1.865 112 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 112 A C 2.026 179.710 177.584 0.167 0.000 1.191 112 A CA 1.967 54.141 52.037 0.229 0.000 0.623 112 A CB -0.966 18.278 19.000 0.407 0.000 0.826 112 A HN 0.615 nan 8.150 nan 0.000 0.444 113 Q N -0.434 119.449 119.800 0.139 0.000 2.077 113 Q HA -0.179 4.159 4.340 -0.003 0.000 0.206 113 Q C 1.651 177.701 176.000 0.083 0.000 0.989 113 Q CA 1.646 57.508 55.803 0.098 0.000 0.853 113 Q CB -0.236 28.550 28.738 0.080 0.000 0.907 113 Q HN 0.552 nan 8.270 nan 0.000 0.418 114 K N 0.515 120.966 120.400 0.084 0.000 2.555 114 K HA 0.008 4.326 4.320 -0.003 0.000 0.193 114 K C -0.285 176.362 176.600 0.078 0.000 1.032 114 K CA 0.077 56.407 56.287 0.072 0.000 1.004 114 K CB 0.261 32.803 32.500 0.071 0.000 0.804 114 K HN 0.093 nan 8.250 nan 0.000 0.496 115 R N 0.360 120.916 120.500 0.094 0.000 3.079 115 R HA -0.120 4.218 4.340 -0.003 0.000 0.254 115 R C -0.271 176.091 176.300 0.102 0.000 0.900 115 R CA 0.429 56.591 56.100 0.103 0.000 0.641 115 R CB -2.765 27.586 30.300 0.085 0.000 1.307 115 R HN 0.173 nan 8.270 nan 0.000 0.477 116 V N -1.331 118.643 119.914 0.101 0.000 2.614 116 V HA 0.144 4.262 4.120 -0.003 0.000 0.291 116 V C 1.614 177.770 176.094 0.104 0.000 1.049 116 V CA -0.362 61.998 62.300 0.099 0.000 1.038 116 V CB 1.240 33.109 31.823 0.077 0.000 0.980 116 V HN 0.190 nan 8.190 nan 0.000 0.481 117 D N 3.301 123.781 120.400 0.133 0.000 2.221 117 D HA 0.127 4.765 4.640 -0.003 0.000 0.204 117 D C 0.852 177.184 176.300 0.053 0.000 0.982 117 D CA 1.994 56.071 54.000 0.128 0.000 0.857 117 D CB 0.154 41.085 40.800 0.219 0.000 0.934 117 D HN 0.989 nan 8.370 nan 0.000 0.475 118 G N -1.050 107.765 108.800 0.025 0.000 2.608 118 G HA2 0.493 4.451 3.960 -0.003 0.000 0.291 118 G HA3 0.493 4.451 3.960 -0.003 0.000 0.291 118 G C -2.132 172.753 174.900 -0.026 0.000 1.425 118 G CA -0.560 44.522 45.100 -0.029 0.000 0.787 118 G HN 0.013 nan 8.290 nan 0.000 0.484 119 L N -0.145 121.048 121.223 -0.050 0.000 2.408 119 L HA 0.734 5.072 4.340 -0.003 0.000 0.268 119 L C -1.272 175.551 176.870 -0.080 0.000 0.986 119 L CA -0.971 53.834 54.840 -0.059 0.000 0.820 119 L CB 1.949 43.969 42.059 -0.065 0.000 1.303 119 L HN 0.399 nan 8.230 nan 0.000 0.411 120 L N 4.990 126.163 121.223 -0.084 0.000 2.305 120 L HA 0.605 4.943 4.340 -0.003 0.000 0.284 120 L C -0.632 176.161 176.870 -0.128 0.000 1.013 120 L CA -0.409 54.370 54.840 -0.102 0.000 0.819 120 L CB 1.757 43.770 42.059 -0.076 0.000 1.227 120 L HN 0.260 nan 8.230 nan 0.000 0.417 121 V N 5.589 125.414 119.914 -0.149 0.000 2.417 121 V HA 0.519 4.637 4.120 -0.003 0.000 0.291 121 V C 0.123 176.140 176.094 -0.129 0.000 1.024 121 V CA -0.392 61.829 62.300 -0.132 0.000 0.861 121 V CB 1.744 33.513 31.823 -0.090 0.000 0.985 121 V HN 0.768 nan 8.190 nan 0.000 0.436 122 M N 4.701 124.227 119.600 -0.124 0.000 2.353 122 M HA 0.295 4.773 4.480 -0.003 0.000 0.218 122 M C -0.306 175.899 176.300 -0.160 0.000 1.044 122 M CA -0.181 55.045 55.300 -0.122 0.000 0.615 122 M CB 0.693 33.147 32.600 -0.243 0.000 1.531 122 M HN 0.733 nan 8.290 nan 0.000 0.378 123 C N 0.186 119.453 119.300 -0.054 0.000 2.754 123 C HA 0.287 4.746 4.460 -0.003 0.000 0.276 123 C C 1.673 176.528 174.990 -0.225 0.000 1.264 123 C CA 0.367 59.234 59.018 -0.251 0.000 1.700 123 C CB -1.296 26.188 27.740 -0.426 0.000 1.885 123 C HN 1.063 nan 8.230 nan 0.000 0.607 124 S N 0.834 116.554 115.700 0.033 0.000 4.130 124 S HA -0.259 4.210 4.470 -0.003 0.000 0.326 124 S C -0.011 174.695 174.600 0.177 0.000 1.851 124 S CA 1.817 60.105 58.200 0.145 0.000 4.216 124 S CB -0.882 62.375 63.200 0.095 0.000 0.301 124 S HN 0.832 nan 8.310 nan 0.000 0.455 125 E N 0.809 120.997 120.200 -0.021 0.000 2.204 125 E HA 0.518 4.866 4.350 -0.003 0.000 0.276 125 E C -1.400 175.044 176.600 -0.260 0.000 0.974 125 E CA -0.262 56.152 56.400 0.024 0.000 0.815 125 E CB 0.791 30.518 29.700 0.045 0.000 1.119 125 E HN 0.509 nan 8.360 nan 0.000 0.393 126 Y N 1.642 122.010 120.300 0.113 0.000 2.658 126 Y HA 0.237 4.785 4.550 -0.003 0.000 0.362 126 Y C -2.171 173.761 175.900 0.052 0.000 1.017 126 Y CA -2.418 55.751 58.100 0.114 0.000 1.134 126 Y CB 0.330 38.880 38.460 0.149 0.000 1.144 126 Y HN 0.437 nan 8.280 nan 0.000 0.655 127 P HA 0.052 nan 4.420 nan 0.000 0.272 127 P C 1.095 178.454 177.300 0.098 0.000 1.240 127 P CA -0.171 62.979 63.100 0.084 0.000 0.791 127 P CB 1.344 33.076 31.700 0.053 0.000 0.978 128 E N 0.863 121.107 120.200 0.073 0.000 2.086 128 E HA -0.183 4.165 4.350 -0.003 0.000 0.200 128 E C -0.811 175.843 176.600 0.090 0.000 1.012 128 E CA 2.234 58.680 56.400 0.076 0.000 0.812 128 E CB -1.865 27.867 29.700 0.053 0.000 0.743 128 E HN 0.397 nan 8.360 nan 0.000 0.453 129 P HA -0.182 nan 4.420 nan 0.000 0.212 129 P C 1.767 179.125 177.300 0.097 0.000 1.178 129 P CA 0.949 64.093 63.100 0.074 0.000 0.915 129 P CB -0.255 31.479 31.700 0.057 0.000 0.788 130 L N -0.745 120.535 121.223 0.095 0.000 2.129 130 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 130 L C 2.061 179.058 176.870 0.211 0.000 1.087 130 L CA 1.854 56.764 54.840 0.117 0.000 0.757 130 L CB -1.158 40.938 42.059 0.061 0.000 0.896 130 L HN 0.027 nan 8.230 nan 0.000 0.434 131 L N -0.285 121.077 121.223 0.232 0.000 2.012 131 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 131 L C 2.837 179.870 176.870 0.271 0.000 1.073 131 L CA 1.748 56.766 54.840 0.297 0.000 0.748 131 L CB -0.989 41.198 42.059 0.214 0.000 0.891 131 L HN 0.346 nan 8.230 nan 0.000 0.431 132 A N -0.412 122.509 122.820 0.170 0.000 1.858 132 A HA -0.268 4.050 4.320 -0.003 0.000 0.216 132 A C 2.279 179.928 177.584 0.108 0.000 1.190 132 A CA 1.776 53.880 52.037 0.112 0.000 0.617 132 A CB -0.543 18.506 19.000 0.082 0.000 0.827 132 A HN 0.329 nan 8.150 nan 0.000 0.443 133 M N -0.624 119.057 119.600 0.134 0.000 2.089 133 M HA -0.231 4.247 4.480 -0.003 0.000 0.257 133 M C 2.182 178.607 176.300 0.208 0.000 1.071 133 M CA 1.794 57.195 55.300 0.168 0.000 1.096 133 M CB -0.638 32.039 32.600 0.129 0.000 1.330 133 M HN 0.441 nan 8.290 nan 0.000 0.403 134 L N -0.606 120.730 121.223 0.188 0.000 2.042 134 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 134 L C 2.380 179.305 176.870 0.092 0.000 1.076 134 L CA 1.638 56.611 54.840 0.222 0.000 0.749 134 L CB -0.768 41.541 42.059 0.417 0.000 0.893 134 L HN 0.373 nan 8.230 nan 0.000 0.432 135 E N 0.558 120.631 120.200 -0.211 0.000 2.160 135 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 135 E C 1.747 178.176 176.600 -0.285 0.000 0.991 135 E CA 1.075 56.978 56.400 -0.827 0.000 0.810 135 E CB 0.043 29.337 29.700 -0.675 0.000 0.742 135 E HN 0.446 nan 8.360 nan 0.000 0.466 136 E N -0.892 119.299 120.200 -0.013 0.000 2.510 136 E HA -0.168 4.180 4.350 -0.003 0.000 0.202 136 E C -0.161 176.395 176.600 -0.074 0.000 1.072 136 E CA 0.389 56.786 56.400 -0.005 0.000 0.883 136 E CB 0.108 29.825 29.700 0.029 0.000 0.818 136 E HN 0.473 nan 8.360 nan 0.000 0.548 137 Y N -1.075 119.172 120.300 -0.088 0.000 2.768 137 Y HA 0.227 4.775 4.550 -0.003 0.000 0.249 137 Y C 1.089 176.825 175.900 -0.274 0.000 1.146 137 Y CA -0.757 57.218 58.100 -0.209 0.000 1.171 137 Y CB 0.044 38.374 38.460 -0.217 0.000 1.249 137 Y HN -0.072 nan 8.280 nan 0.000 0.567 138 R N 0.105 120.594 120.500 -0.017 0.000 2.154 138 R HA -0.264 4.074 4.340 -0.003 0.000 0.248 138 R C 1.946 178.278 176.300 0.054 0.000 1.155 138 R CA 2.078 58.204 56.100 0.044 0.000 0.979 138 R CB -0.891 29.424 30.300 0.025 0.000 0.869 138 R HN 0.579 nan 8.270 nan 0.000 0.452 139 H N 1.369 120.471 119.070 0.054 0.000 2.352 139 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 139 H C 0.984 176.356 175.328 0.073 0.000 1.097 139 H CA 0.780 56.856 56.048 0.047 0.000 1.311 139 H CB -0.479 29.290 29.762 0.011 0.000 1.377 139 H HN 0.251 nan 8.280 nan 0.000 0.504 140 I N 3.335 123.642 120.570 -0.438 0.000 2.474 140 I HA 0.244 4.412 4.170 -0.003 0.000 0.287 140 I C -2.584 173.503 176.117 -0.050 0.000 1.048 140 I CA -3.350 57.863 61.300 -0.144 0.000 1.383 140 I CB 1.139 39.050 38.000 -0.148 0.000 1.412 140 I HN -0.106 nan 8.210 nan 0.000 0.531 141 P HA 0.224 nan 4.420 nan 0.000 0.276 141 P C -0.934 176.348 177.300 -0.031 0.000 1.243 141 P CA -0.195 62.900 63.100 -0.009 0.000 0.768 141 P CB 0.746 32.431 31.700 -0.023 0.000 0.856 142 M N 2.960 122.544 119.600 -0.026 0.000 2.531 142 M HA 0.579 5.057 4.480 -0.003 0.000 0.286 142 M C -1.856 174.378 176.300 -0.110 0.000 1.232 142 M CA -1.278 53.986 55.300 -0.062 0.000 0.877 142 M CB 2.627 35.201 32.600 -0.043 0.000 1.726 142 M HN 0.077 nan 8.290 nan 0.000 0.463 143 V N 2.681 122.508 119.914 -0.144 0.000 2.495 143 V HA 0.640 4.759 4.120 -0.003 0.000 0.298 143 V C -1.270 174.654 176.094 -0.284 0.000 1.031 143 V CA -0.470 61.709 62.300 -0.202 0.000 0.871 143 V CB 1.901 33.623 31.823 -0.169 0.000 0.988 143 V HN 0.791 nan 8.190 nan 0.000 0.432 144 V N 8.393 128.027 119.914 -0.467 0.000 2.432 144 V HA 0.248 4.366 4.120 -0.003 0.000 0.271 144 V C 1.023 176.806 176.094 -0.518 0.000 1.046 144 V CA 0.041 61.939 62.300 -0.671 0.000 0.945 144 V CB 1.263 32.192 31.823 -1.491 0.000 0.992 144 V HN 1.025 nan 8.190 nan 0.000 0.471 145 M N 2.944 122.340 119.600 -0.340 0.000 2.495 145 M HA 0.114 4.592 4.480 -0.003 0.000 0.237 145 M C 0.298 176.506 176.300 -0.154 0.000 1.131 145 M CA 0.382 55.554 55.300 -0.214 0.000 1.032 145 M CB 0.068 32.580 32.600 -0.147 0.000 1.513 145 M HN 0.847 nan 8.290 nan 0.000 0.488 146 D N -1.308 118.973 120.400 -0.199 0.000 2.819 146 D HA 0.076 4.714 4.640 -0.003 0.000 0.326 146 D C -0.774 175.598 176.300 0.120 0.000 1.408 146 D CA -0.341 53.654 54.000 -0.009 0.000 0.811 146 D CB -0.113 40.754 40.800 0.111 0.000 1.148 146 D HN -0.036 nan 8.370 nan 0.000 0.457 147 W N -0.119 121.125 121.300 -0.093 0.000 2.578 147 W HA 0.680 5.339 4.660 -0.003 0.000 0.364 147 W C 1.495 177.978 176.519 -0.060 0.000 1.144 147 W CA -0.961 56.311 57.345 -0.121 0.000 1.242 147 W CB 1.218 30.546 29.460 -0.219 0.000 1.382 147 W HN -0.003 nan 8.180 nan 0.000 0.625 148 G N -0.142 108.773 108.800 0.192 0.000 2.459 148 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.213 148 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.213 148 G C 0.130 175.074 174.900 0.073 0.000 1.155 148 G CA 0.467 45.631 45.100 0.107 0.000 0.811 148 G HN 0.358 nan 8.290 nan 0.000 0.534 149 E N -0.434 119.802 120.200 0.061 0.000 2.408 149 E HA 0.575 4.923 4.350 -0.003 0.000 0.275 149 E C -1.166 175.474 176.600 0.066 0.000 0.935 149 E CA -1.047 55.370 56.400 0.028 0.000 0.775 149 E CB 1.304 30.983 29.700 -0.035 0.000 1.277 149 E HN 0.060 nan 8.360 nan 0.000 0.455 150 A N 1.920 124.785 122.820 0.073 0.000 2.476 150 A HA 0.139 4.457 4.320 -0.003 0.000 0.275 150 A C 0.507 178.040 177.584 -0.085 0.000 1.133 150 A CA -0.125 51.997 52.037 0.140 0.000 0.797 150 A CB -0.105 18.949 19.000 0.090 0.000 1.081 150 A HN 0.542 nan 8.150 nan 0.000 0.510 151 K N 0.979 121.129 120.400 -0.418 0.000 2.444 151 K HA 0.397 4.715 4.320 -0.003 0.000 0.193 151 K C 0.291 176.646 176.600 -0.409 0.000 1.024 151 K CA 1.088 56.924 56.287 -0.752 0.000 1.077 151 K CB 0.343 31.823 32.500 -1.700 0.000 0.833 151 K HN 0.878 nan 8.250 nan 0.000 0.517 152 A N 0.186 122.907 122.820 -0.166 0.000 2.608 152 A HA 0.219 4.538 4.320 -0.003 0.000 0.292 152 A C -0.754 176.737 177.584 -0.155 0.000 1.066 152 A CA -0.631 51.314 52.037 -0.154 0.000 0.676 152 A CB 0.783 19.545 19.000 -0.397 0.000 1.277 152 A HN 0.184 nan 8.150 nan 0.000 0.413 153 D N -0.181 120.185 120.400 -0.058 0.000 2.348 153 D HA -0.026 4.612 4.640 -0.003 0.000 0.211 153 D C 0.703 177.029 176.300 0.043 0.000 0.998 153 D CA 0.957 54.964 54.000 0.011 0.000 0.873 153 D CB -0.218 40.635 40.800 0.089 0.000 0.925 153 D HN 0.568 nan 8.370 nan 0.000 0.524 154 F N 1.092 121.088 119.950 0.077 0.000 2.645 154 F HA 0.443 4.968 4.527 -0.003 0.000 0.300 154 F C -0.139 175.688 175.800 0.045 0.000 1.115 154 F CA -0.592 57.444 58.000 0.060 0.000 1.355 154 F CB -0.145 38.897 39.000 0.069 0.000 1.026 154 F HN -0.310 nan 8.300 nan 0.000 0.536 155 T N -1.844 112.547 114.554 -0.272 0.000 2.812 155 T HA 0.338 4.686 4.350 -0.003 0.000 0.294 155 T C -1.379 173.224 174.700 -0.163 0.000 1.159 155 T CA -0.862 61.113 62.100 -0.207 0.000 1.008 155 T CB 1.989 70.631 68.868 -0.377 0.000 1.289 155 T HN -0.165 nan 8.240 nan 0.000 0.514 156 D N 0.305 120.604 120.400 -0.168 0.000 2.277 156 D HA 0.734 5.372 4.640 -0.003 0.000 0.250 156 D C -0.609 175.559 176.300 -0.221 0.000 1.032 156 D CA -0.185 53.724 54.000 -0.151 0.000 0.947 156 D CB 1.540 42.267 40.800 -0.123 0.000 1.159 156 D HN 0.839 nan 8.370 nan 0.000 0.460 157 A N 0.515 123.237 122.820 -0.164 0.000 2.486 157 A HA 0.569 4.887 4.320 -0.003 0.000 0.300 157 A C -1.400 176.109 177.584 -0.124 0.000 1.048 157 A CA -0.736 51.188 52.037 -0.189 0.000 0.696 157 A CB 1.685 20.626 19.000 -0.097 0.000 1.278 157 A HN 0.330 nan 8.150 nan 0.000 0.405 158 V N 4.207 124.040 119.914 -0.136 0.000 2.448 158 V HA 0.784 4.902 4.120 -0.003 0.000 0.295 158 V C -0.652 175.404 176.094 -0.064 0.000 1.025 158 V CA -0.603 61.644 62.300 -0.089 0.000 0.859 158 V CB 1.032 32.801 31.823 -0.089 0.000 0.988 158 V HN 1.090 nan 8.190 nan 0.000 0.431 159 I N 3.846 124.390 120.570 -0.044 0.000 2.433 159 I HA 0.661 4.829 4.170 -0.003 0.000 0.292 159 I C 0.530 176.618 176.117 -0.048 0.000 1.001 159 I CA -0.491 60.797 61.300 -0.020 0.000 1.119 159 I CB 2.097 40.096 38.000 -0.001 0.000 1.289 159 I HN 0.650 nan 8.210 nan 0.000 0.438 160 D N 3.813 124.209 120.400 -0.006 0.000 2.333 160 D HA -0.075 4.563 4.640 -0.003 0.000 0.208 160 D C 0.220 176.539 176.300 0.031 0.000 0.984 160 D CA 0.308 54.311 54.000 0.006 0.000 0.873 160 D CB -0.234 40.608 40.800 0.069 0.000 0.935 160 D HN 0.735 nan 8.370 nan 0.000 0.521 161 N N -0.170 118.567 118.700 0.062 0.000 2.783 161 N HA -0.170 4.568 4.740 -0.003 0.000 0.247 161 N C 0.839 176.497 175.510 0.247 0.000 1.089 161 N CA 0.669 53.809 53.050 0.149 0.000 0.690 161 N CB -1.300 37.275 38.487 0.147 0.000 0.991 161 N HN 0.428 nan 8.380 nan 0.000 0.552 162 A N -0.122 122.833 122.820 0.225 0.000 1.978 162 A HA -0.143 4.175 4.320 -0.003 0.000 0.220 162 A C 1.869 179.655 177.584 0.337 0.000 1.170 162 A CA 1.603 53.785 52.037 0.242 0.000 0.636 162 A CB -0.451 18.636 19.000 0.145 0.000 0.810 162 A HN 0.467 nan 8.150 nan 0.000 0.448 163 F N 1.460 121.510 119.950 0.166 0.000 2.146 163 F HA -0.126 4.399 4.527 -0.003 0.000 0.298 163 F C 2.196 178.117 175.800 0.201 0.000 1.096 163 F CA 1.903 60.008 58.000 0.176 0.000 1.275 163 F CB -0.271 38.801 39.000 0.119 0.000 1.008 163 F HN 0.459 nan 8.300 nan 0.000 0.480 164 E N -0.495 120.009 120.200 0.508 0.000 2.478 164 E HA 0.035 4.383 4.350 -0.003 0.000 0.198 164 E C 2.089 178.844 176.600 0.259 0.000 1.046 164 E CA 0.972 57.574 56.400 0.337 0.000 0.870 164 E CB -0.597 29.285 29.700 0.303 0.000 0.818 164 E HN 0.436 nan 8.360 nan 0.000 0.527 165 G N 0.773 109.754 108.800 0.301 0.000 2.437 165 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.212 165 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.212 165 G C 1.543 176.595 174.900 0.253 0.000 1.174 165 G CA 0.210 45.484 45.100 0.291 0.000 0.811 165 G HN 0.363 nan 8.290 nan 0.000 0.537 166 G N 0.041 109.035 108.800 0.323 0.000 2.440 166 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.218 166 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.218 166 G C 1.626 176.558 174.900 0.052 0.000 1.154 166 G CA 1.164 46.400 45.100 0.227 0.000 0.767 166 G HN 0.400 nan 8.290 nan 0.000 0.552 167 Y N 0.876 121.084 120.300 -0.153 0.000 2.163 167 Y HA -0.043 4.505 4.550 -0.003 0.000 0.288 167 Y C 2.997 178.823 175.900 -0.124 0.000 1.136 167 Y CA 1.772 59.750 58.100 -0.204 0.000 1.147 167 Y CB -0.122 38.200 38.460 -0.230 0.000 0.987 167 Y HN 0.133 nan 8.280 nan 0.000 0.509 168 M N -0.542 119.122 119.600 0.107 0.000 2.108 168 M HA -0.274 4.204 4.480 -0.003 0.000 0.261 168 M C 2.452 178.687 176.300 -0.109 0.000 1.066 168 M CA 1.822 57.130 55.300 0.013 0.000 1.107 168 M CB -0.647 31.961 32.600 0.012 0.000 1.356 168 M HN 0.430 nan 8.290 nan 0.000 0.406 169 A N 0.527 123.230 122.820 -0.195 0.000 1.902 169 A HA -0.042 4.276 4.320 -0.003 0.000 0.217 169 A C 2.331 179.803 177.584 -0.186 0.000 1.181 169 A CA 1.924 53.772 52.037 -0.315 0.000 0.623 169 A CB -1.476 17.039 19.000 -0.808 0.000 0.818 169 A HN 0.551 nan 8.150 nan 0.000 0.443 170 G N -0.360 108.335 108.800 -0.176 0.000 2.484 170 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.215 170 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.215 170 G C 1.674 176.420 174.900 -0.257 0.000 1.219 170 G CA 0.813 45.741 45.100 -0.285 0.000 0.791 170 G HN 0.426 nan 8.290 nan 0.000 0.550 171 R N -0.412 119.890 120.500 -0.331 0.000 2.136 171 R HA -0.218 4.120 4.340 -0.003 0.000 0.242 171 R C 2.218 178.475 176.300 -0.071 0.000 1.131 171 R CA 1.828 57.786 56.100 -0.237 0.000 0.937 171 R CB -1.456 28.712 30.300 -0.220 0.000 0.863 171 R HN 0.498 nan 8.270 nan 0.000 0.435 172 Y N 1.761 121.978 120.300 -0.139 0.000 2.069 172 Y HA -0.261 4.287 4.550 -0.003 0.000 0.278 172 Y C 2.452 178.321 175.900 -0.051 0.000 1.175 172 Y CA 1.732 59.784 58.100 -0.080 0.000 1.134 172 Y CB -0.587 37.821 38.460 -0.086 0.000 0.965 172 Y HN 0.004 nan 8.280 nan 0.000 0.498 173 L N -0.573 120.680 121.223 0.049 0.000 1.990 173 L HA -0.315 4.023 4.340 -0.003 0.000 0.213 173 L C 2.519 179.380 176.870 -0.015 0.000 1.072 173 L CA 1.912 56.733 54.840 -0.033 0.000 0.755 173 L CB -0.834 41.213 42.059 -0.020 0.000 0.889 173 L HN 0.323 nan 8.230 nan 0.000 0.432 174 I N 0.103 120.633 120.570 -0.066 0.000 2.091 174 I HA -0.322 3.846 4.170 -0.003 0.000 0.239 174 I C 2.373 178.449 176.117 -0.068 0.000 1.061 174 I CA 1.689 62.940 61.300 -0.081 0.000 1.317 174 I CB -0.448 37.465 38.000 -0.144 0.000 1.031 174 I HN 0.388 nan 8.210 nan 0.000 0.401 175 E N 0.389 120.530 120.200 -0.097 0.000 2.472 175 E HA -0.154 4.194 4.350 -0.003 0.000 0.200 175 E C 1.692 178.219 176.600 -0.121 0.000 1.046 175 E CA 0.405 56.749 56.400 -0.094 0.000 0.871 175 E CB -0.102 29.544 29.700 -0.091 0.000 0.806 175 E HN 0.447 nan 8.360 nan 0.000 0.533 176 R N -0.345 120.072 120.500 -0.138 0.000 2.362 176 R HA 0.080 4.418 4.340 -0.003 0.000 0.227 176 R C 1.003 177.285 176.300 -0.030 0.000 0.905 176 R CA 0.670 56.694 56.100 -0.127 0.000 1.067 176 R CB 1.186 31.333 30.300 -0.255 0.000 1.078 176 R HN 0.348 nan 8.270 nan 0.000 0.516 177 G N 0.336 109.137 108.800 0.003 0.000 2.260 177 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.179 177 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.179 177 G C 0.025 174.905 174.900 -0.033 0.000 1.002 177 G CA -0.530 44.560 45.100 -0.016 0.000 0.677 177 G HN 0.364 nan 8.290 nan 0.000 0.486 178 H N 0.010 119.086 119.070 0.010 0.000 2.505 178 H HA 0.641 5.195 4.556 -0.003 0.000 0.355 178 H C 0.987 176.244 175.328 -0.118 0.000 1.179 178 H CA -0.037 56.013 56.048 0.002 0.000 1.343 178 H CB 1.172 30.937 29.762 0.006 0.000 1.501 178 H HN 0.195 nan 8.280 nan 0.000 0.569 179 R N 0.321 120.831 120.500 0.016 0.000 2.495 179 R HA 0.059 4.397 4.340 -0.003 0.000 0.299 179 R C -0.402 175.937 176.300 0.065 0.000 0.902 179 R CA 0.023 56.052 56.100 -0.119 0.000 1.103 179 R CB 0.878 30.882 30.300 -0.494 0.000 1.750 179 R HN 0.622 nan 8.270 nan 0.000 0.480 180 E N 1.717 122.023 120.200 0.176 0.000 2.376 180 E HA 0.371 4.720 4.350 -0.003 0.000 0.236 180 E C -1.044 175.613 176.600 0.096 0.000 0.962 180 E CA -0.145 56.433 56.400 0.297 0.000 0.768 180 E CB 1.134 31.057 29.700 0.371 0.000 1.236 180 E HN 0.074 nan 8.360 nan 0.000 0.431 181 I N 1.194 121.847 120.570 0.138 0.000 2.530 181 I HA 0.522 4.690 4.170 -0.003 0.000 0.297 181 I C 0.642 176.798 176.117 0.066 0.000 1.011 181 I CA -0.720 60.612 61.300 0.054 0.000 1.107 181 I CB 2.089 40.200 38.000 0.185 0.000 1.285 181 I HN 0.334 nan 8.210 nan 0.000 0.436 182 G N 3.348 112.090 108.800 -0.097 0.000 2.537 182 G HA2 0.697 4.655 3.960 -0.003 0.000 0.323 182 G HA3 0.697 4.655 3.960 -0.003 0.000 0.323 182 G C -1.662 173.213 174.900 -0.042 0.000 1.207 182 G CA -0.656 44.397 45.100 -0.079 0.000 0.976 182 G HN 0.464 nan 8.290 nan 0.000 0.487 183 V N 0.680 120.557 119.914 -0.061 0.000 2.711 183 V HA 0.571 4.689 4.120 -0.003 0.000 0.304 183 V C -1.181 174.782 176.094 -0.217 0.000 1.097 183 V CA -0.862 61.316 62.300 -0.202 0.000 0.906 183 V CB 1.551 33.224 31.823 -0.249 0.000 1.015 183 V HN 0.622 nan 8.190 nan 0.000 0.427 184 I N 9.597 129.966 120.570 -0.334 0.000 2.388 184 I HA 0.438 4.606 4.170 -0.003 0.000 0.281 184 I C -2.326 173.539 176.117 -0.420 0.000 1.046 184 I CA -1.705 59.414 61.300 -0.302 0.000 1.187 184 I CB 1.750 39.588 38.000 -0.271 0.000 1.351 184 I HN 0.487 nan 8.210 nan 0.000 0.472 185 P HA 0.322 nan 4.420 nan 0.000 0.281 185 P C 0.046 177.079 177.300 -0.444 0.000 1.281 185 P CA -0.163 62.709 63.100 -0.379 0.000 0.811 185 P CB 1.315 32.884 31.700 -0.218 0.000 1.154 186 G N -0.456 108.007 108.800 -0.562 0.000 2.557 186 G HA2 0.511 4.469 3.960 -0.003 0.000 0.302 186 G HA3 0.511 4.469 3.960 -0.003 0.000 0.302 186 G C -2.663 172.047 174.900 -0.317 0.000 1.311 186 G CA -1.979 42.627 45.100 -0.822 0.000 1.030 186 G HN 0.301 nan 8.290 nan 0.000 0.509 187 P HA 0.014 nan 4.420 nan 0.000 0.261 187 P C 0.932 178.250 177.300 0.030 0.000 1.173 187 P CA 0.155 63.255 63.100 0.001 0.000 0.760 187 P CB 0.544 32.305 31.700 0.102 0.000 0.783 188 L N 2.424 123.660 121.223 0.021 0.000 2.291 188 L HA -0.120 4.218 4.340 -0.003 0.000 0.214 188 L C 1.408 178.316 176.870 0.063 0.000 1.120 188 L CA 1.400 56.261 54.840 0.036 0.000 0.799 188 L CB -0.561 41.514 42.059 0.027 0.000 0.925 188 L HN 0.388 nan 8.230 nan 0.000 0.446 189 E N -0.188 120.056 120.200 0.072 0.000 2.512 189 E HA 0.009 4.357 4.350 -0.003 0.000 0.195 189 E C 0.308 176.983 176.600 0.125 0.000 1.083 189 E CA 0.192 56.644 56.400 0.087 0.000 0.873 189 E CB 0.117 29.865 29.700 0.080 0.000 0.897 189 E HN 0.307 nan 8.360 nan 0.000 0.514 190 R N -0.883 119.700 120.500 0.138 0.000 2.960 190 R HA 0.340 4.678 4.340 -0.003 0.000 0.249 190 R C 0.701 177.092 176.300 0.152 0.000 1.192 190 R CA -0.561 55.645 56.100 0.176 0.000 1.035 190 R CB 0.523 30.948 30.300 0.208 0.000 1.234 190 R HN -0.103 nan 8.270 nan 0.000 0.493 191 N N -0.849 117.948 118.700 0.162 0.000 2.245 191 N HA -0.110 4.628 4.740 -0.003 0.000 0.185 191 N C 0.983 176.555 175.510 0.103 0.000 1.036 191 N CA 1.998 55.128 53.050 0.133 0.000 0.857 191 N CB -0.057 38.520 38.487 0.149 0.000 1.015 191 N HN 0.641 nan 8.380 nan 0.000 0.436 192 T N -2.718 111.879 114.554 0.072 0.000 2.996 192 T HA 0.056 4.404 4.350 -0.003 0.000 0.271 192 T C 1.481 176.243 174.700 0.104 0.000 1.126 192 T CA 0.964 63.067 62.100 0.006 0.000 1.103 192 T CB -0.692 68.115 68.868 -0.103 0.000 0.870 192 T HN 0.265 nan 8.240 nan 0.000 0.528 193 G N 1.220 110.104 108.800 0.140 0.000 2.722 193 G HA2 0.421 4.380 3.960 -0.003 0.000 0.201 193 G HA3 0.421 4.380 3.960 -0.003 0.000 0.201 193 G C 1.767 176.695 174.900 0.046 0.000 1.926 193 G CA 0.166 45.299 45.100 0.055 0.000 0.872 193 G HN 0.422 nan 8.290 nan 0.000 0.581 194 A N 0.243 123.102 122.820 0.066 0.000 2.001 194 A HA -0.110 4.208 4.320 -0.003 0.000 0.224 194 A C 2.551 180.213 177.584 0.131 0.000 1.203 194 A CA 2.897 54.986 52.037 0.087 0.000 0.667 194 A CB -1.301 17.751 19.000 0.086 0.000 0.823 194 A HN 0.935 nan 8.150 nan 0.000 0.473 195 G N -1.616 107.267 108.800 0.139 0.000 2.421 195 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.217 195 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.217 195 G C 1.737 176.775 174.900 0.229 0.000 1.143 195 G CA 0.770 45.991 45.100 0.201 0.000 0.784 195 G HN 0.589 nan 8.290 nan 0.000 0.541 196 R N -0.782 119.811 120.500 0.156 0.000 2.073 196 R HA 0.099 4.437 4.340 -0.003 0.000 0.229 196 R C 2.397 178.862 176.300 0.276 0.000 1.120 196 R CA 0.647 56.868 56.100 0.201 0.000 0.967 196 R CB -0.469 29.869 30.300 0.063 0.000 0.862 196 R HN 0.304 nan 8.270 nan 0.000 0.436 197 L N 0.817 122.163 121.223 0.204 0.000 2.012 197 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 197 L C 2.168 179.203 176.870 0.274 0.000 1.073 197 L CA 2.121 57.098 54.840 0.228 0.000 0.748 197 L CB -0.628 41.509 42.059 0.130 0.000 0.891 197 L HN 0.154 nan 8.230 nan 0.000 0.431 198 A N -1.171 121.782 122.820 0.222 0.000 2.016 198 A HA 0.076 4.395 4.320 -0.003 0.000 0.217 198 A C 2.301 179.881 177.584 -0.007 0.000 1.162 198 A CA 1.054 53.215 52.037 0.207 0.000 0.662 198 A CB -1.293 17.884 19.000 0.296 0.000 0.812 198 A HN 0.512 nan 8.150 nan 0.000 0.450 199 G N -0.839 107.840 108.800 -0.201 0.000 2.418 199 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 199 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 199 G C 1.431 176.168 174.900 -0.271 0.000 1.158 199 G CA 1.197 45.761 45.100 -0.892 0.000 0.771 199 G HN 0.478 nan 8.290 nan 0.000 0.545 200 F N 0.730 120.586 119.950 -0.157 0.000 2.075 200 F HA 0.024 4.549 4.527 -0.003 0.000 0.297 200 F C 2.593 178.338 175.800 -0.091 0.000 1.113 200 F CA 1.835 59.756 58.000 -0.132 0.000 1.218 200 F CB -0.142 38.872 39.000 0.024 0.000 0.984 200 F HN 0.125 nan 8.300 nan 0.000 0.472 201 M N 0.985 120.644 119.600 0.097 0.000 2.213 201 M HA -0.161 4.317 4.480 -0.003 0.000 0.263 201 M C 2.147 178.389 176.300 -0.098 0.000 1.062 201 M CA 1.925 57.212 55.300 -0.021 0.000 1.105 201 M CB -0.554 32.129 32.600 0.139 0.000 1.385 201 M HN 0.249 nan 8.290 nan 0.000 0.417 202 K N -0.154 120.221 120.400 -0.042 0.000 2.026 202 K HA -0.069 4.249 4.320 -0.003 0.000 0.208 202 K C 1.853 178.443 176.600 -0.018 0.000 1.048 202 K CA 1.854 58.172 56.287 0.052 0.000 0.929 202 K CB -0.706 31.910 32.500 0.195 0.000 0.713 202 K HN 0.191 nan 8.250 nan 0.000 0.439 203 A N 1.597 124.300 122.820 -0.194 0.000 1.903 203 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 203 A C 2.280 179.637 177.584 -0.379 0.000 1.191 203 A CA 2.255 53.980 52.037 -0.519 0.000 0.638 203 A CB -0.640 17.814 19.000 -0.911 0.000 0.823 203 A HN 0.423 nan 8.150 nan 0.000 0.451 204 M N -0.238 119.101 119.600 -0.436 0.000 2.065 204 M HA -0.172 4.306 4.480 -0.003 0.000 0.259 204 M C 2.043 178.241 176.300 -0.171 0.000 1.071 204 M CA 1.839 56.940 55.300 -0.330 0.000 1.109 204 M CB -1.800 30.591 32.600 -0.348 0.000 1.313 204 M HN 0.544 nan 8.290 nan 0.000 0.408 205 E N 0.410 120.544 120.200 -0.109 0.000 2.114 205 E HA -0.243 4.105 4.350 -0.003 0.000 0.199 205 E C 1.858 178.433 176.600 -0.041 0.000 1.008 205 E CA 1.409 57.780 56.400 -0.047 0.000 0.810 205 E CB -0.568 29.131 29.700 -0.002 0.000 0.739 205 E HN 0.636 nan 8.360 nan 0.000 0.456 206 E N 0.416 120.592 120.200 -0.041 0.000 2.160 206 E HA -0.131 4.217 4.350 -0.003 0.000 0.195 206 E C 1.302 177.872 176.600 -0.051 0.000 0.991 206 E CA 1.038 57.427 56.400 -0.019 0.000 0.810 206 E CB -0.014 29.692 29.700 0.011 0.000 0.742 206 E HN 0.202 nan 8.360 nan 0.000 0.466 207 A N 0.417 123.179 122.820 -0.096 0.000 2.577 207 A HA 0.187 4.505 4.320 -0.003 0.000 0.280 207 A C 0.566 178.093 177.584 -0.095 0.000 1.331 207 A CA -0.253 51.722 52.037 -0.103 0.000 0.935 207 A CB -0.302 18.610 19.000 -0.146 0.000 1.082 207 A HN 0.203 nan 8.150 nan 0.000 0.525 208 M N -0.949 118.609 119.600 -0.070 0.000 2.545 208 M HA -0.202 4.276 4.480 -0.003 0.000 0.192 208 M C -0.495 175.763 176.300 -0.069 0.000 0.512 208 M CA 0.997 56.263 55.300 -0.058 0.000 0.508 208 M CB -1.826 30.746 32.600 -0.046 0.000 1.844 208 M HN 0.438 nan 8.290 nan 0.000 0.756 209 I N 2.366 122.884 120.570 -0.086 0.000 2.331 209 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 209 I C 0.756 176.845 176.117 -0.047 0.000 0.998 209 I CA -0.638 60.615 61.300 -0.078 0.000 1.267 209 I CB 1.360 39.295 38.000 -0.108 0.000 1.386 209 I HN 0.064 nan 8.210 nan 0.000 0.476 210 K N 6.912 127.301 120.400 -0.019 0.000 2.207 210 K HA 0.492 4.810 4.320 -0.003 0.000 0.255 210 K C -0.952 175.668 176.600 0.033 0.000 0.941 210 K CA -0.686 55.600 56.287 -0.003 0.000 0.825 210 K CB 2.429 34.919 32.500 -0.018 0.000 1.119 210 K HN 0.367 nan 8.250 nan 0.000 0.430 211 V N 2.096 122.047 119.914 0.061 0.000 2.347 211 V HA 0.398 4.516 4.120 -0.003 0.000 0.280 211 V C -2.351 173.773 176.094 0.048 0.000 1.021 211 V CA -1.842 60.532 62.300 0.123 0.000 0.847 211 V CB 0.933 32.907 31.823 0.252 0.000 0.990 211 V HN 0.765 nan 8.190 nan 0.000 0.444 212 P HA 0.165 nan 4.420 nan 0.000 0.268 212 P C 0.497 177.762 177.300 -0.057 0.000 1.204 212 P CA 0.038 63.021 63.100 -0.195 0.000 0.768 212 P CB 0.867 32.186 31.700 -0.635 0.000 0.842 213 E N 1.123 121.295 120.200 -0.046 0.000 2.204 213 E HA -0.163 4.185 4.350 -0.003 0.000 0.195 213 E C 1.320 177.940 176.600 0.033 0.000 0.990 213 E CA 1.262 57.668 56.400 0.011 0.000 0.821 213 E CB -0.656 29.044 29.700 0.001 0.000 0.750 213 E HN 0.401 nan 8.360 nan 0.000 0.477 214 S N -0.502 115.184 115.700 -0.023 0.000 2.595 214 S HA -0.079 4.389 4.470 -0.003 0.000 0.235 214 S C 0.699 175.455 174.600 0.260 0.000 0.974 214 S CA 0.227 58.455 58.200 0.047 0.000 0.942 214 S CB -0.333 62.847 63.200 -0.034 0.000 0.766 214 S HN 0.402 nan 8.310 nan 0.000 0.536 215 W N 1.605 122.888 121.300 -0.029 0.000 3.127 215 W HA 0.525 5.183 4.660 -0.003 0.000 0.344 215 W C 0.360 176.863 176.519 -0.026 0.000 1.151 215 W CA -1.538 55.787 57.345 -0.033 0.000 1.765 215 W CB 0.131 29.569 29.460 -0.038 0.000 1.085 215 W HN 0.236 nan 8.180 nan 0.000 0.596 216 I N 1.556 122.231 120.570 0.176 0.000 2.355 216 I HA 0.523 4.691 4.170 -0.003 0.000 0.288 216 I C -1.085 175.046 176.117 0.023 0.000 0.999 216 I CA -0.718 60.628 61.300 0.076 0.000 1.163 216 I CB 1.019 39.065 38.000 0.077 0.000 1.316 216 I HN -0.301 nan 8.210 nan 0.000 0.454 217 V N 6.524 126.420 119.914 -0.030 0.000 2.531 217 V HA 0.360 4.478 4.120 -0.003 0.000 0.301 217 V C 0.184 176.223 176.094 -0.091 0.000 1.034 217 V CA -0.773 61.501 62.300 -0.043 0.000 0.865 217 V CB 1.482 33.284 31.823 -0.035 0.000 0.995 217 V HN 0.692 nan 8.190 nan 0.000 0.424 218 Q N 2.325 122.078 119.800 -0.078 0.000 2.300 218 Q HA 0.380 4.718 4.340 -0.003 0.000 0.280 218 Q C 0.403 176.327 176.000 -0.126 0.000 1.033 218 Q CA 0.627 56.367 55.803 -0.105 0.000 0.903 218 Q CB 1.613 30.311 28.738 -0.067 0.000 1.195 218 Q HN 1.038 nan 8.270 nan 0.000 0.386 219 G N 1.326 110.008 108.800 -0.197 0.000 2.932 219 G HA2 0.443 4.401 3.960 -0.003 0.000 0.283 219 G HA3 0.443 4.401 3.960 -0.003 0.000 0.283 219 G C -0.492 174.276 174.900 -0.221 0.000 1.336 219 G CA -0.446 44.526 45.100 -0.213 0.000 1.056 219 G HN 0.668 nan 8.290 nan 0.000 0.522 220 D N -3.268 117.022 120.400 -0.182 0.000 2.562 220 D HA 0.151 4.789 4.640 -0.003 0.000 0.246 220 D C 0.461 176.803 176.300 0.070 0.000 1.347 220 D CA -0.595 53.367 54.000 -0.063 0.000 0.800 220 D CB -0.219 40.595 40.800 0.024 0.000 1.111 220 D HN 0.263 nan 8.370 nan 0.000 0.508 221 F N -0.199 119.708 119.950 -0.072 0.000 2.544 221 F HA -0.204 4.321 4.527 -0.003 0.000 0.389 221 F C 0.164 175.927 175.800 -0.063 0.000 0.588 221 F CA 0.509 58.447 58.000 -0.103 0.000 1.461 221 F CB -1.185 37.723 39.000 -0.154 0.000 1.995 221 F HN 0.015 nan 8.300 nan 0.000 0.282 222 E N 1.008 121.271 120.200 0.105 0.000 2.204 222 E HA 0.268 4.616 4.350 -0.003 0.000 0.276 222 E C -1.595 175.032 176.600 0.045 0.000 0.974 222 E CA -1.670 54.778 56.400 0.081 0.000 0.815 222 E CB 1.251 31.001 29.700 0.083 0.000 1.119 222 E HN -0.141 nan 8.360 nan 0.000 0.393 223 P HA -0.267 nan 4.420 nan 0.000 0.217 223 P C 1.226 178.555 177.300 0.048 0.000 1.162 223 P CA 1.623 64.746 63.100 0.038 0.000 0.901 223 P CB 0.378 32.092 31.700 0.024 0.000 0.793 224 E N 0.039 120.255 120.200 0.027 0.000 2.097 224 E HA -0.221 4.128 4.350 -0.003 0.000 0.196 224 E C 1.982 178.618 176.600 0.061 0.000 1.000 224 E CA 2.190 58.603 56.400 0.021 0.000 0.804 224 E CB -0.830 28.860 29.700 -0.017 0.000 0.740 224 E HN 0.273 nan 8.360 nan 0.000 0.454 225 S N -1.043 114.674 115.700 0.029 0.000 2.419 225 S HA -0.057 4.411 4.470 -0.003 0.000 0.233 225 S C 2.126 176.724 174.600 -0.004 0.000 1.016 225 S CA 0.878 59.081 58.200 0.005 0.000 0.974 225 S CB -0.699 62.482 63.200 -0.031 0.000 0.786 225 S HN 0.384 nan 8.310 nan 0.000 0.492 226 G N 0.405 109.209 108.800 0.007 0.000 2.434 226 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.214 226 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.214 226 G C 1.144 176.053 174.900 0.016 0.000 1.202 226 G CA 0.763 45.854 45.100 -0.016 0.000 0.788 226 G HN 0.497 nan 8.290 nan 0.000 0.539 227 Y N 1.527 121.794 120.300 -0.054 0.000 1.979 227 Y HA -0.272 4.276 4.550 -0.003 0.000 0.262 227 Y C 3.163 179.038 175.900 -0.043 0.000 1.142 227 Y CA 2.555 60.628 58.100 -0.046 0.000 1.096 227 Y CB -0.367 38.070 38.460 -0.038 0.000 0.958 227 Y HN 0.073 nan 8.280 nan 0.000 0.484 228 R N 0.130 120.784 120.500 0.257 0.000 2.153 228 R HA -0.265 4.073 4.340 -0.003 0.000 0.252 228 R C 2.338 178.647 176.300 0.015 0.000 1.158 228 R CA 1.650 57.825 56.100 0.125 0.000 0.975 228 R CB -1.005 29.350 30.300 0.092 0.000 0.871 228 R HN 0.560 nan 8.270 nan 0.000 0.450 229 A N -0.522 122.286 122.820 -0.020 0.000 1.855 229 A HA -0.099 4.219 4.320 -0.003 0.000 0.213 229 A C 2.027 179.561 177.584 -0.084 0.000 1.195 229 A CA 1.275 53.279 52.037 -0.054 0.000 0.610 229 A CB -0.429 18.523 19.000 -0.080 0.000 0.837 229 A HN 0.208 nan 8.150 nan 0.000 0.444 230 M N 0.417 119.947 119.600 -0.118 0.000 2.082 230 M HA -0.242 4.236 4.480 -0.003 0.000 0.258 230 M C 2.271 178.480 176.300 -0.151 0.000 1.069 230 M CA 2.419 57.627 55.300 -0.153 0.000 1.102 230 M CB -0.863 31.621 32.600 -0.193 0.000 1.336 230 M HN 0.663 nan 8.290 nan 0.000 0.404 231 Q N -0.987 118.710 119.800 -0.171 0.000 2.167 231 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 231 Q C 1.982 177.946 176.000 -0.059 0.000 0.970 231 Q CA 1.522 57.243 55.803 -0.136 0.000 0.855 231 Q CB -0.306 28.334 28.738 -0.163 0.000 0.911 231 Q HN 0.683 nan 8.270 nan 0.000 0.438 232 Q N -0.080 119.698 119.800 -0.036 0.000 2.297 232 Q HA -0.036 4.303 4.340 -0.003 0.000 0.204 232 Q C 1.917 177.923 176.000 0.010 0.000 0.962 232 Q CA 0.763 56.566 55.803 -0.001 0.000 0.879 232 Q CB 0.193 28.937 28.738 0.011 0.000 0.947 232 Q HN 0.489 nan 8.270 nan 0.000 0.462 233 I N -0.015 120.537 120.570 -0.030 0.000 2.400 233 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 233 I C 1.636 177.725 176.117 -0.047 0.000 1.109 233 I CA 0.831 62.106 61.300 -0.042 0.000 1.425 233 I CB 0.157 38.065 38.000 -0.154 0.000 1.094 233 I HN 0.144 nan 8.210 nan 0.000 0.425 234 L N -0.961 120.220 121.223 -0.070 0.000 2.554 234 L HA 0.036 4.374 4.340 -0.003 0.000 0.226 234 L C 2.229 179.097 176.870 -0.003 0.000 1.137 234 L CA 0.246 55.055 54.840 -0.051 0.000 0.863 234 L CB -0.485 41.527 42.059 -0.078 0.000 0.985 234 L HN 0.064 nan 8.230 nan 0.000 0.451 235 S N -0.667 115.038 115.700 0.009 0.000 2.489 235 S HA -0.008 4.460 4.470 -0.003 0.000 0.228 235 S C 0.970 175.606 174.600 0.060 0.000 0.995 235 S CA 0.348 58.564 58.200 0.027 0.000 0.934 235 S CB -0.018 63.195 63.200 0.021 0.000 0.771 235 S HN 0.450 nan 8.310 nan 0.000 0.522 236 Q N 1.494 121.354 119.800 0.099 0.000 2.417 236 Q HA 0.146 4.484 4.340 -0.003 0.000 0.241 236 Q C -1.505 174.585 176.000 0.151 0.000 1.008 236 Q CA -1.545 54.343 55.803 0.141 0.000 0.901 236 Q CB -0.231 28.643 28.738 0.227 0.000 1.259 236 Q HN 0.158 nan 8.270 nan 0.000 0.489 237 P HA -0.231 nan 4.420 nan 0.000 0.213 237 P C -0.087 177.338 177.300 0.208 0.000 1.170 237 P CA 1.648 64.828 63.100 0.133 0.000 0.902 237 P CB 0.054 31.819 31.700 0.108 0.000 0.789 238 H N 0.156 119.309 119.070 0.139 0.000 2.556 238 H HA 0.388 4.942 4.556 -0.003 0.000 0.310 238 H C 0.248 175.854 175.328 0.463 0.000 1.057 238 H CA -1.044 55.134 56.048 0.216 0.000 1.264 238 H CB 0.740 30.570 29.762 0.114 0.000 1.404 238 H HN -0.043 nan 8.280 nan 0.000 0.462 239 R N 5.768 126.611 120.500 0.571 0.000 2.740 239 R HA 0.462 4.800 4.340 -0.003 0.000 0.282 239 R C -3.146 173.110 176.300 -0.074 0.000 0.969 239 R CA -2.060 54.205 56.100 0.275 0.000 0.918 239 R CB 1.995 32.353 30.300 0.096 0.000 1.175 239 R HN 0.389 nan 8.270 nan 0.000 0.464 240 P HA 0.092 nan 4.420 nan 0.000 0.274 240 P C 0.174 177.302 177.300 -0.286 0.000 1.256 240 P CA -0.226 62.341 63.100 -0.889 0.000 0.795 240 P CB 0.820 31.700 31.700 -1.367 0.000 1.038 241 T N -3.597 110.906 114.554 -0.084 0.000 3.069 241 T HA 0.575 4.923 4.350 -0.003 0.000 0.252 241 T C 0.304 175.072 174.700 0.114 0.000 1.053 241 T CA 0.055 62.210 62.100 0.092 0.000 0.964 241 T CB -0.281 68.728 68.868 0.235 0.000 1.005 241 T HN 0.613 nan 8.240 nan 0.000 0.532 242 A N 0.185 122.967 122.820 -0.065 0.000 2.577 242 A HA 0.678 4.996 4.320 -0.003 0.000 0.297 242 A C -1.509 175.978 177.584 -0.161 0.000 1.060 242 A CA -0.637 51.286 52.037 -0.191 0.000 0.697 242 A CB 1.799 20.483 19.000 -0.527 0.000 1.281 242 A HN 0.245 nan 8.150 nan 0.000 0.402 243 V N 2.492 122.331 119.914 -0.124 0.000 2.531 243 V HA 0.563 4.681 4.120 -0.003 0.000 0.301 243 V C -1.280 174.821 176.094 0.011 0.000 1.034 243 V CA -0.431 61.816 62.300 -0.089 0.000 0.865 243 V CB 1.672 33.412 31.823 -0.139 0.000 0.995 243 V HN 0.890 nan 8.190 nan 0.000 0.424 244 F N 6.287 126.106 119.950 -0.218 0.000 2.371 244 F HA 0.506 5.032 4.527 -0.003 0.000 0.363 244 F C -0.021 175.617 175.800 -0.270 0.000 1.122 244 F CA -1.228 56.603 58.000 -0.281 0.000 1.129 244 F CB 0.678 39.310 39.000 -0.614 0.000 1.173 244 F HN 0.513 nan 8.300 nan 0.000 0.489 245 C N 6.974 125.972 119.300 -0.504 0.000 2.255 245 C HA 0.492 4.950 4.460 -0.003 0.000 0.326 245 C C 1.829 176.375 174.990 -0.741 0.000 1.258 245 C CA 0.208 58.875 59.018 -0.584 0.000 1.676 245 C CB -0.360 27.245 27.740 -0.224 0.000 2.314 245 C HN 1.093 nan 8.230 nan 0.000 0.509 246 G N 4.302 112.611 108.800 -0.819 0.000 2.661 246 G HA2 0.168 4.126 3.960 -0.003 0.000 0.224 246 G HA3 0.168 4.126 3.960 -0.003 0.000 0.224 246 G C 0.710 175.468 174.900 -0.237 0.000 1.114 246 G CA 1.189 45.926 45.100 -0.605 0.000 0.751 246 G HN 1.313 nan 8.290 nan 0.000 0.609 247 G N -2.079 106.651 108.800 -0.117 0.000 2.720 247 G HA2 0.437 4.395 3.960 -0.003 0.000 0.295 247 G HA3 0.437 4.395 3.960 -0.003 0.000 0.295 247 G C -0.256 174.706 174.900 0.103 0.000 1.437 247 G CA 0.134 45.291 45.100 0.095 0.000 0.886 247 G HN -0.115 nan 8.290 nan 0.000 0.509 248 D N 0.285 120.767 120.400 0.137 0.000 2.158 248 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 248 D C 2.370 178.848 176.300 0.296 0.000 0.995 248 D CA 0.861 54.966 54.000 0.175 0.000 0.846 248 D CB 0.274 41.107 40.800 0.055 0.000 0.941 248 D HN 0.347 nan 8.370 nan 0.000 0.456 249 I N -0.070 120.627 120.570 0.211 0.000 2.406 249 I HA -0.106 4.062 4.170 -0.003 0.000 0.249 249 I C 2.311 178.499 176.117 0.119 0.000 1.122 249 I CA 0.594 62.014 61.300 0.199 0.000 1.431 249 I CB -0.415 37.673 38.000 0.146 0.000 1.087 249 I HN 0.057 nan 8.210 nan 0.000 0.424 250 M N 0.521 120.171 119.600 0.083 0.000 2.229 250 M HA -0.146 4.332 4.480 -0.003 0.000 0.264 250 M C 2.466 178.774 176.300 0.012 0.000 1.063 250 M CA 1.651 56.959 55.300 0.013 0.000 1.114 250 M CB -0.176 32.379 32.600 -0.075 0.000 1.387 250 M HN 0.246 nan 8.290 nan 0.000 0.420 251 A N 0.864 123.719 122.820 0.058 0.000 1.877 251 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 251 A C 2.080 179.700 177.584 0.060 0.000 1.186 251 A CA 1.981 54.059 52.037 0.069 0.000 0.620 251 A CB -0.822 18.270 19.000 0.153 0.000 0.822 251 A HN 0.695 nan 8.150 nan 0.000 0.443 252 M N -0.363 119.283 119.600 0.077 0.000 2.435 252 M HA 0.027 4.505 4.480 -0.003 0.000 0.262 252 M C 1.503 177.729 176.300 -0.123 0.000 1.065 252 M CA 1.951 57.119 55.300 -0.219 0.000 1.076 252 M CB -0.421 31.750 32.600 -0.714 0.000 1.403 252 M HN 0.158 nan 8.290 nan 0.000 0.454 253 G N -0.650 108.134 108.800 -0.027 0.000 2.838 253 G HA2 0.337 4.295 3.960 -0.003 0.000 0.210 253 G HA3 0.337 4.295 3.960 -0.003 0.000 0.210 253 G C 1.389 176.296 174.900 0.012 0.000 1.153 253 G CA 0.379 45.500 45.100 0.035 0.000 0.778 253 G HN 0.615 nan 8.290 nan 0.000 0.539 254 A N 0.382 123.174 122.820 -0.045 0.000 1.984 254 A HA 0.310 4.628 4.320 -0.003 0.000 0.214 254 A C 2.160 179.679 177.584 -0.109 0.000 1.173 254 A CA 0.627 52.606 52.037 -0.098 0.000 0.673 254 A CB -0.177 18.773 19.000 -0.083 0.000 0.830 254 A HN 0.236 nan 8.150 nan 0.000 0.453 255 L N -0.467 120.713 121.223 -0.071 0.000 2.027 255 L HA -0.151 4.187 4.340 -0.003 0.000 0.206 255 L C 2.721 179.546 176.870 -0.075 0.000 1.074 255 L CA 1.372 56.173 54.840 -0.064 0.000 0.745 255 L CB -1.494 40.532 42.059 -0.055 0.000 0.898 255 L HN 0.578 nan 8.230 nan 0.000 0.433 256 C N -0.619 118.648 119.300 -0.054 0.000 2.367 256 C HA -0.301 4.157 4.460 -0.003 0.000 0.276 256 C C 3.035 177.967 174.990 -0.095 0.000 1.195 256 C CA 1.143 60.162 59.018 0.001 0.000 1.756 256 C CB -1.143 26.694 27.740 0.162 0.000 2.046 256 C HN 0.627 nan 8.230 nan 0.000 0.453 257 A N 0.170 122.759 122.820 -0.386 0.000 1.892 257 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 257 A C 2.453 179.855 177.584 -0.303 0.000 1.188 257 A CA 2.895 54.522 52.037 -0.685 0.000 0.631 257 A CB -1.320 17.092 19.000 -0.980 0.000 0.822 257 A HN 0.930 nan 8.150 nan 0.000 0.447 258 A N -0.386 122.307 122.820 -0.212 0.000 1.877 258 A HA -0.239 4.079 4.320 -0.003 0.000 0.216 258 A C 1.947 179.480 177.584 -0.085 0.000 1.186 258 A CA 1.920 53.881 52.037 -0.128 0.000 0.620 258 A CB -0.682 18.258 19.000 -0.100 0.000 0.822 258 A HN 0.642 nan 8.150 nan 0.000 0.443 259 D N -0.483 119.875 120.400 -0.070 0.000 2.350 259 D HA -0.116 4.522 4.640 -0.003 0.000 0.216 259 D C 1.402 177.686 176.300 -0.026 0.000 0.968 259 D CA 1.095 55.074 54.000 -0.035 0.000 0.894 259 D CB -0.023 40.764 40.800 -0.021 0.000 0.909 259 D HN 0.693 nan 8.370 nan 0.000 0.520 260 E N -0.277 119.896 120.200 -0.044 0.000 2.340 260 E HA 0.024 4.372 4.350 -0.003 0.000 0.194 260 E C 1.386 177.976 176.600 -0.016 0.000 0.996 260 E CA 0.224 56.619 56.400 -0.009 0.000 0.869 260 E CB 0.184 29.916 29.700 0.053 0.000 0.835 260 E HN 0.430 nan 8.360 nan 0.000 0.493 261 M N -0.284 119.290 119.600 -0.043 0.000 2.637 261 M HA 0.347 4.825 4.480 -0.003 0.000 0.286 261 M C 0.779 177.065 176.300 -0.022 0.000 1.246 261 M CA 0.070 55.352 55.300 -0.030 0.000 0.978 261 M CB 0.095 32.669 32.600 -0.045 0.000 1.417 261 M HN 0.056 nan 8.290 nan 0.000 0.487 262 G N 1.933 110.722 108.800 -0.018 0.000 2.361 262 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.294 262 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.294 262 G C -0.106 174.786 174.900 -0.014 0.000 1.004 262 G CA 0.080 45.173 45.100 -0.012 0.000 0.870 262 G HN 0.429 nan 8.290 nan 0.000 0.510 263 L N -0.710 120.498 121.223 -0.025 0.000 2.456 263 L HA 0.682 5.020 4.340 -0.003 0.000 0.257 263 L C 0.835 177.695 176.870 -0.017 0.000 1.162 263 L CA -0.714 54.113 54.840 -0.023 0.000 0.808 263 L CB 0.922 42.959 42.059 -0.037 0.000 1.136 263 L HN 0.138 nan 8.230 nan 0.000 0.466 264 R N 0.623 121.118 120.500 -0.009 0.000 2.437 264 R HA 0.596 4.934 4.340 -0.003 0.000 0.310 264 R C -1.596 174.706 176.300 0.003 0.000 0.955 264 R CA -0.645 55.454 56.100 -0.001 0.000 0.851 264 R CB 1.643 31.947 30.300 0.005 0.000 1.161 264 R HN 0.328 nan 8.270 nan 0.000 0.446 265 V N 6.190 126.108 119.914 0.006 0.000 2.448 265 V HA 0.368 4.486 4.120 -0.003 0.000 0.295 265 V C -1.549 174.561 176.094 0.026 0.000 1.025 265 V CA -1.287 61.022 62.300 0.015 0.000 0.859 265 V CB 2.052 33.880 31.823 0.009 0.000 0.988 265 V HN 0.637 nan 8.190 nan 0.000 0.431 266 P HA 0.098 nan 4.420 nan 0.000 0.261 266 P C 0.791 178.117 177.300 0.043 0.000 1.268 266 P CA 0.054 63.179 63.100 0.042 0.000 0.833 266 P CB 0.653 32.389 31.700 0.060 0.000 1.231 267 Q N 0.620 120.439 119.800 0.032 0.000 2.077 267 Q HA -0.184 4.154 4.340 -0.003 0.000 0.206 267 Q C 1.445 177.461 176.000 0.026 0.000 0.989 267 Q CA 2.102 57.922 55.803 0.028 0.000 0.853 267 Q CB -0.614 28.136 28.738 0.020 0.000 0.907 267 Q HN 0.295 nan 8.270 nan 0.000 0.418 268 D N -0.902 119.509 120.400 0.018 0.000 2.301 268 D HA 0.058 4.696 4.640 -0.003 0.000 0.206 268 D C -0.035 176.273 176.300 0.014 0.000 0.979 268 D CA 0.530 54.539 54.000 0.014 0.000 0.874 268 D CB 0.757 41.558 40.800 0.003 0.000 0.968 268 D HN 0.142 nan 8.370 nan 0.000 0.510 269 V N -0.895 119.025 119.914 0.010 0.000 2.851 269 V HA 0.547 4.665 4.120 -0.003 0.000 0.307 269 V C -0.503 175.596 176.094 0.009 0.000 1.129 269 V CA -1.055 61.242 62.300 -0.004 0.000 0.932 269 V CB 2.053 33.849 31.823 -0.046 0.000 1.024 269 V HN -0.190 nan 8.190 nan 0.000 0.426 270 S N 4.596 120.299 115.700 0.006 0.000 2.525 270 S HA 0.851 5.319 4.470 -0.003 0.000 0.290 270 S C -0.779 173.800 174.600 -0.035 0.000 1.152 270 S CA -0.582 57.618 58.200 -0.000 0.000 1.072 270 S CB 1.775 64.978 63.200 0.003 0.000 1.027 270 S HN 0.723 nan 8.310 nan 0.000 0.500 271 L N 3.020 124.245 121.223 0.004 0.000 2.381 271 L HA 0.621 4.960 4.340 -0.003 0.000 0.274 271 L C -0.934 175.969 176.870 0.055 0.000 0.988 271 L CA -0.818 54.031 54.840 0.015 0.000 0.824 271 L CB 1.316 43.388 42.059 0.022 0.000 1.263 271 L HN 0.799 nan 8.230 nan 0.000 0.410 272 I N 3.623 124.250 120.570 0.095 0.000 2.406 272 I HA 0.682 4.851 4.170 -0.003 0.000 0.290 272 I C 0.269 176.512 176.117 0.210 0.000 0.999 272 I CA -0.242 61.134 61.300 0.126 0.000 1.124 272 I CB 1.656 39.721 38.000 0.108 0.000 1.289 272 I HN 0.697 nan 8.210 nan 0.000 0.441 273 G N 5.477 114.359 108.800 0.136 0.000 2.702 273 G HA2 0.402 4.360 3.960 -0.003 0.000 0.254 273 G HA3 0.402 4.360 3.960 -0.003 0.000 0.254 273 G C -2.010 173.040 174.900 0.250 0.000 1.380 273 G CA -0.204 44.992 45.100 0.160 0.000 1.042 273 G HN 0.524 nan 8.290 nan 0.000 0.557 274 Y N -0.551 119.799 120.300 0.083 0.000 2.299 274 Y HA 0.434 4.982 4.550 -0.003 0.000 0.318 274 Y C -0.445 175.474 175.900 0.032 0.000 1.205 274 Y CA -1.029 57.129 58.100 0.096 0.000 1.106 274 Y CB 1.766 40.317 38.460 0.150 0.000 1.246 274 Y HN 0.652 nan 8.280 nan 0.000 0.415 275 D N 1.741 122.420 120.400 0.465 0.000 2.720 275 D HA -0.137 4.501 4.640 -0.003 0.000 0.248 275 D C -0.441 175.902 176.300 0.072 0.000 0.431 275 D CA 0.936 55.106 54.000 0.285 0.000 0.877 275 D CB -0.728 40.181 40.800 0.181 0.000 1.521 275 D HN 0.443 nan 8.370 nan 0.000 0.680 276 N N 0.473 119.189 118.700 0.026 0.000 2.806 276 N HA -0.139 4.599 4.740 -0.003 0.000 0.248 276 N C -0.999 174.502 175.510 -0.014 0.000 1.081 276 N CA 0.695 53.745 53.050 -0.001 0.000 0.680 276 N CB -1.154 37.413 38.487 0.134 0.000 0.941 276 N HN 0.184 nan 8.380 nan 0.000 0.554 277 V N 1.528 121.416 119.914 -0.044 0.000 2.999 277 V HA 0.031 4.149 4.120 -0.003 0.000 0.307 277 V C 2.164 178.236 176.094 -0.036 0.000 1.084 277 V CA 0.163 62.447 62.300 -0.025 0.000 1.155 277 V CB 0.958 32.778 31.823 -0.006 0.000 0.975 277 V HN 0.469 nan 8.190 nan 0.000 0.490 278 R N 2.487 122.992 120.500 0.007 0.000 2.174 278 R HA -0.185 4.153 4.340 -0.003 0.000 0.253 278 R C 1.071 177.412 176.300 0.069 0.000 1.165 278 R CA 1.991 58.112 56.100 0.036 0.000 0.984 278 R CB -0.048 30.278 30.300 0.043 0.000 0.873 278 R HN 0.792 nan 8.270 nan 0.000 0.456 279 N N -1.146 117.592 118.700 0.063 0.000 2.187 279 N HA 0.075 4.813 4.740 -0.003 0.000 0.212 279 N C 1.013 176.500 175.510 -0.039 0.000 1.152 279 N CA 0.414 53.569 53.050 0.174 0.000 0.872 279 N CB 0.817 39.483 38.487 0.300 0.000 1.025 279 N HN 0.092 nan 8.380 nan 0.000 0.514 280 A N 2.042 124.560 122.820 -0.504 0.000 1.978 280 A HA -0.174 4.144 4.320 -0.003 0.000 0.220 280 A C 2.255 179.553 177.584 -0.477 0.000 1.170 280 A CA 1.017 52.338 52.037 -1.193 0.000 0.636 280 A CB -0.458 18.001 19.000 -0.901 0.000 0.810 280 A HN 0.108 nan 8.150 nan 0.000 0.448 281 R N -1.129 119.199 120.500 -0.286 0.000 2.193 281 R HA -0.132 4.206 4.340 -0.003 0.000 0.229 281 R C 0.183 176.261 176.300 -0.370 0.000 1.110 281 R CA 1.265 57.162 56.100 -0.338 0.000 0.988 281 R CB -0.341 29.668 30.300 -0.485 0.000 0.871 281 R HN 0.604 nan 8.270 nan 0.000 0.458 282 Y N -0.683 119.668 120.300 0.086 0.000 2.625 282 Y HA 0.208 4.756 4.550 -0.003 0.000 0.285 282 Y C 0.128 176.207 175.900 0.298 0.000 1.168 282 Y CA -0.731 57.461 58.100 0.153 0.000 1.250 282 Y CB 0.025 38.559 38.460 0.123 0.000 1.130 282 Y HN -0.193 nan 8.280 nan 0.000 0.526 283 F N 0.218 120.224 119.950 0.094 0.000 2.426 283 F HA 0.331 4.856 4.527 -0.003 0.000 0.309 283 F C 0.895 176.727 175.800 0.054 0.000 1.246 283 F CA -0.686 57.356 58.000 0.070 0.000 1.229 283 F CB 0.511 39.535 39.000 0.041 0.000 1.255 283 F HN -0.339 nan 8.300 nan 0.000 0.558 284 T N 3.334 117.990 114.554 0.169 0.000 3.008 284 T HA 0.361 4.709 4.350 -0.003 0.000 0.328 284 T C -2.415 172.325 174.700 0.067 0.000 1.020 284 T CA -1.044 61.115 62.100 0.099 0.000 1.043 284 T CB 1.282 70.186 68.868 0.060 0.000 1.010 284 T HN 0.180 nan 8.240 nan 0.000 0.466 285 P HA 0.488 nan 4.420 nan 0.000 0.275 285 P C -0.599 176.771 177.300 0.117 0.000 1.266 285 P CA -0.705 62.442 63.100 0.080 0.000 0.793 285 P CB 0.409 32.145 31.700 0.059 0.000 1.074 286 A N 0.930 123.796 122.820 0.076 0.000 2.522 286 A HA 0.180 4.498 4.320 -0.003 0.000 0.256 286 A C 0.105 177.713 177.584 0.040 0.000 1.086 286 A CA -0.206 51.858 52.037 0.044 0.000 0.763 286 A CB -0.962 18.012 19.000 -0.043 0.000 1.024 286 A HN 0.571 nan 8.150 nan 0.000 0.502 287 L N 3.125 124.373 121.223 0.041 0.000 2.453 287 L HA 0.247 4.585 4.340 -0.003 0.000 0.272 287 L C 0.692 177.534 176.870 -0.046 0.000 1.182 287 L CA 1.106 55.957 54.840 0.017 0.000 0.858 287 L CB 0.697 42.738 42.059 -0.030 0.000 1.120 287 L HN 0.687 nan 8.230 nan 0.000 0.474 288 T N 4.011 118.551 114.554 -0.022 0.000 2.799 288 T HA 0.577 4.925 4.350 -0.003 0.000 0.286 288 T C -0.258 174.391 174.700 -0.085 0.000 0.973 288 T CA -0.182 61.877 62.100 -0.068 0.000 1.035 288 T CB 0.885 69.732 68.868 -0.034 0.000 0.932 288 T HN 0.816 nan 8.240 nan 0.000 0.469 289 T N 2.362 116.833 114.554 -0.139 0.000 2.749 289 T HA 0.458 4.806 4.350 -0.003 0.000 0.310 289 T C -1.556 173.019 174.700 -0.208 0.000 1.496 289 T CA -0.726 61.294 62.100 -0.133 0.000 1.006 289 T CB 0.688 69.510 68.868 -0.078 0.000 1.457 289 T HN 0.273 nan 8.240 nan 0.000 0.497 290 I N 3.548 123.923 120.570 -0.327 0.000 2.352 290 I HA 0.269 4.437 4.170 -0.003 0.000 0.290 290 I C 0.522 176.477 176.117 -0.270 0.000 1.036 290 I CA -0.250 60.773 61.300 -0.462 0.000 1.336 290 I CB 0.281 37.678 38.000 -1.005 0.000 1.407 290 I HN 0.723 nan 8.210 nan 0.000 0.497 291 H N 5.675 124.638 119.070 -0.178 0.000 2.620 291 H HA 0.333 4.887 4.556 -0.003 0.000 0.313 291 H C -0.257 175.100 175.328 0.048 0.000 1.075 291 H CA -0.378 55.644 56.048 -0.044 0.000 1.397 291 H CB 0.898 30.632 29.762 -0.047 0.000 1.446 291 H HN 0.578 nan 8.280 nan 0.000 0.493 292 Q N 6.409 125.960 119.800 -0.414 0.000 2.290 292 Q HA 0.327 4.665 4.340 -0.003 0.000 0.259 292 Q C -2.599 173.098 176.000 -0.506 0.000 0.941 292 Q CA -2.495 53.202 55.803 -0.177 0.000 0.912 292 Q CB 1.412 30.199 28.738 0.082 0.000 1.244 292 Q HN 0.489 nan 8.270 nan 0.000 0.441 293 P HA 0.070 nan 4.420 nan 0.000 0.271 293 P C -0.804 176.466 177.300 -0.051 0.000 1.380 293 P CA 0.138 63.275 63.100 0.062 0.000 0.992 293 P CB 0.741 32.533 31.700 0.153 0.000 1.230 294 K N 2.003 122.331 120.400 -0.120 0.000 2.044 294 K HA -0.123 4.195 4.320 -0.003 0.000 0.204 294 K C 1.312 177.850 176.600 -0.102 0.000 1.049 294 K CA 1.854 58.050 56.287 -0.152 0.000 0.945 294 K CB -0.181 32.185 32.500 -0.223 0.000 0.724 294 K HN 0.377 nan 8.250 nan 0.000 0.440 295 D N 0.518 120.884 120.400 -0.056 0.000 2.123 295 D HA -0.176 4.462 4.640 -0.003 0.000 0.196 295 D C 1.594 177.873 176.300 -0.035 0.000 0.992 295 D CA 1.782 55.755 54.000 -0.045 0.000 0.833 295 D CB -0.562 40.226 40.800 -0.020 0.000 0.954 295 D HN 0.084 nan 8.370 nan 0.000 0.455 296 S N -0.059 115.636 115.700 -0.010 0.000 2.453 296 S HA 0.011 4.479 4.470 -0.003 0.000 0.231 296 S C 1.964 176.552 174.600 -0.021 0.000 1.005 296 S CA 0.032 58.230 58.200 -0.004 0.000 0.949 296 S CB -0.498 62.715 63.200 0.022 0.000 0.774 296 S HN 0.248 nan 8.310 nan 0.000 0.510 297 L N 1.577 122.777 121.223 -0.038 0.000 2.027 297 L HA -0.015 4.323 4.340 -0.003 0.000 0.206 297 L C 2.585 179.417 176.870 -0.064 0.000 1.074 297 L CA 1.439 56.246 54.840 -0.054 0.000 0.745 297 L CB -1.050 40.962 42.059 -0.080 0.000 0.898 297 L HN 0.476 nan 8.230 nan 0.000 0.433 298 G N -0.211 108.543 108.800 -0.078 0.000 2.484 298 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.215 298 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.215 298 G C 1.313 176.180 174.900 -0.056 0.000 1.219 298 G CA 0.840 45.889 45.100 -0.084 0.000 0.791 298 G HN 0.609 nan 8.290 nan 0.000 0.550 299 E N -0.287 119.881 120.200 -0.054 0.000 2.110 299 E HA -0.128 4.220 4.350 -0.003 0.000 0.193 299 E C 2.230 178.850 176.600 0.034 0.000 0.988 299 E CA 1.668 58.056 56.400 -0.020 0.000 0.804 299 E CB -0.680 29.005 29.700 -0.025 0.000 0.745 299 E HN 0.278 nan 8.360 nan 0.000 0.458 300 T N 0.148 114.705 114.554 0.006 0.000 2.881 300 T HA -0.063 4.285 4.350 -0.003 0.000 0.270 300 T C 1.724 176.428 174.700 0.006 0.000 1.068 300 T CA 1.183 63.287 62.100 0.006 0.000 1.131 300 T CB -0.228 68.634 68.868 -0.010 0.000 0.871 300 T HN 0.439 nan 8.240 nan 0.000 0.479 301 A N 0.590 123.414 122.820 0.005 0.000 1.897 301 A HA 0.061 4.379 4.320 -0.003 0.000 0.215 301 A C 1.913 179.526 177.584 0.048 0.000 1.181 301 A CA 0.897 52.929 52.037 -0.008 0.000 0.620 301 A CB -0.840 18.140 19.000 -0.034 0.000 0.821 301 A HN 0.433 nan 8.150 nan 0.000 0.443 302 F N 2.005 121.889 119.950 -0.111 0.000 2.025 302 F HA -0.247 4.279 4.527 -0.003 0.000 0.297 302 F C 2.072 177.792 175.800 -0.134 0.000 1.132 302 F CA 2.120 60.041 58.000 -0.132 0.000 1.191 302 F CB -0.582 38.348 39.000 -0.116 0.000 0.963 302 F HN 0.251 nan 8.300 nan 0.000 0.481 303 N N 0.144 118.909 118.700 0.108 0.000 2.132 303 N HA -0.252 4.486 4.740 -0.003 0.000 0.191 303 N C 1.962 177.408 175.510 -0.107 0.000 1.015 303 N CA 1.969 54.995 53.050 -0.039 0.000 0.864 303 N CB -0.605 37.901 38.487 0.033 0.000 1.006 303 N HN 0.395 nan 8.380 nan 0.000 0.430 304 M N -0.300 119.251 119.600 -0.082 0.000 2.099 304 M HA -0.115 4.363 4.480 -0.003 0.000 0.262 304 M C 1.895 178.110 176.300 -0.142 0.000 1.067 304 M CA 0.949 56.192 55.300 -0.095 0.000 1.124 304 M CB -0.267 32.285 32.600 -0.081 0.000 1.353 304 M HN 0.057 nan 8.290 nan 0.000 0.410 305 L N 0.535 121.648 121.223 -0.183 0.000 1.944 305 L HA -0.244 4.094 4.340 -0.003 0.000 0.218 305 L C 2.258 178.943 176.870 -0.310 0.000 1.075 305 L CA 1.867 56.562 54.840 -0.241 0.000 0.767 305 L CB -1.011 40.870 42.059 -0.296 0.000 0.890 305 L HN 0.179 nan 8.230 nan 0.000 0.434 306 L N -0.325 120.608 121.223 -0.483 0.000 2.103 306 L HA -0.316 4.022 4.340 -0.003 0.000 0.215 306 L C 2.213 178.930 176.870 -0.254 0.000 1.080 306 L CA 2.235 56.791 54.840 -0.473 0.000 0.764 306 L CB -0.810 40.917 42.059 -0.553 0.000 0.890 306 L HN 0.537 nan 8.230 nan 0.000 0.435 307 D N -1.133 119.154 120.400 -0.189 0.000 2.077 307 D HA -0.188 4.450 4.640 -0.003 0.000 0.193 307 D C 2.323 178.563 176.300 -0.100 0.000 0.989 307 D CA 1.343 55.273 54.000 -0.117 0.000 0.831 307 D CB -0.045 40.700 40.800 -0.091 0.000 0.979 307 D HN 0.127 nan 8.370 nan 0.000 0.449 308 R N -0.408 120.031 120.500 -0.101 0.000 2.119 308 R HA -0.171 4.167 4.340 -0.003 0.000 0.246 308 R C 2.407 178.666 176.300 -0.069 0.000 1.146 308 R CA 1.219 57.276 56.100 -0.072 0.000 0.962 308 R CB -0.531 29.728 30.300 -0.069 0.000 0.863 308 R HN 0.332 nan 8.270 nan 0.000 0.442 309 I N -0.521 119.985 120.570 -0.106 0.000 2.055 309 I HA -0.298 3.870 4.170 -0.003 0.000 0.228 309 I C 2.516 178.591 176.117 -0.070 0.000 1.050 309 I CA 1.449 62.695 61.300 -0.089 0.000 1.326 309 I CB -0.691 37.223 38.000 -0.145 0.000 1.077 309 I HN 0.031 nan 8.210 nan 0.000 0.392 310 V N 1.491 121.351 119.914 -0.090 0.000 2.214 310 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 310 V C 1.763 177.832 176.094 -0.042 0.000 1.051 310 V CA 2.371 64.634 62.300 -0.062 0.000 1.003 310 V CB -0.936 30.851 31.823 -0.059 0.000 0.635 310 V HN 0.560 nan 8.190 nan 0.000 0.447 311 N N 0.404 119.077 118.700 -0.045 0.000 2.627 311 N HA -0.056 4.682 4.740 -0.003 0.000 0.196 311 N C 0.859 176.356 175.510 -0.022 0.000 1.268 311 N CA 0.761 53.793 53.050 -0.030 0.000 0.904 311 N CB -0.677 37.792 38.487 -0.030 0.000 1.016 311 N HN 0.679 nan 8.380 nan 0.000 0.448 312 K N 0.428 120.814 120.400 -0.022 0.000 2.948 312 K HA -0.261 4.057 4.320 -0.003 0.000 0.253 312 K C 0.283 176.879 176.600 -0.007 0.000 0.970 312 K CA 0.358 56.639 56.287 -0.010 0.000 0.716 312 K CB -0.867 31.634 32.500 0.001 0.000 1.249 312 K HN 0.475 nan 8.250 nan 0.000 0.483 313 R N 0.645 121.135 120.500 -0.016 0.000 2.756 313 R HA -0.058 4.280 4.340 -0.003 0.000 0.264 313 R C 0.760 177.059 176.300 -0.001 0.000 1.026 313 R CA 0.416 56.510 56.100 -0.011 0.000 1.121 313 R CB 0.567 30.855 30.300 -0.020 0.000 0.999 313 R HN 0.070 nan 8.270 nan 0.000 0.449 314 E N 1.368 121.572 120.200 0.007 0.000 2.441 314 E HA 0.047 4.396 4.350 -0.003 0.000 0.212 314 E C -0.547 176.067 176.600 0.023 0.000 0.840 314 E CA 0.443 56.854 56.400 0.019 0.000 1.143 314 E CB 0.511 30.224 29.700 0.022 0.000 1.153 314 E HN 0.623 nan 8.360 nan 0.000 0.539 315 E N 2.830 123.037 120.200 0.013 0.000 2.259 315 E HA 0.209 4.557 4.350 -0.003 0.000 0.281 315 E C -2.338 174.263 176.600 0.001 0.000 1.027 315 E CA -2.227 54.180 56.400 0.012 0.000 0.838 315 E CB 0.481 30.185 29.700 0.007 0.000 1.066 315 E HN -0.046 nan 8.360 nan 0.000 0.401 316 P HA -0.073 nan 4.420 nan 0.000 0.266 316 P C -0.780 176.506 177.300 -0.023 0.000 1.195 316 P CA -0.064 63.026 63.100 -0.017 0.000 0.768 316 P CB 0.777 32.467 31.700 -0.017 0.000 0.838 317 Q N 1.047 120.825 119.800 -0.037 0.000 2.445 317 Q HA 0.621 4.959 4.340 -0.003 0.000 0.281 317 Q C -1.097 174.879 176.000 -0.041 0.000 1.101 317 Q CA -0.761 55.021 55.803 -0.034 0.000 0.833 317 Q CB 1.864 30.579 28.738 -0.038 0.000 1.416 317 Q HN 0.546 nan 8.270 nan 0.000 0.451 318 S N 1.393 117.073 115.700 -0.032 0.000 2.706 318 S HA 0.541 5.009 4.470 -0.003 0.000 0.270 318 S C -1.202 173.381 174.600 -0.029 0.000 1.163 318 S CA -0.686 57.494 58.200 -0.033 0.000 1.042 318 S CB 0.312 63.502 63.200 -0.017 0.000 1.079 318 S HN 0.562 nan 8.310 nan 0.000 0.474 319 I N 2.855 123.402 120.570 -0.039 0.000 2.460 319 I HA 0.477 4.645 4.170 -0.003 0.000 0.298 319 I C 0.323 176.411 176.117 -0.048 0.000 0.989 319 I CA -0.615 60.664 61.300 -0.034 0.000 1.173 319 I CB 1.787 39.768 38.000 -0.032 0.000 1.338 319 I HN 0.660 nan 8.210 nan 0.000 0.456 320 E N 3.735 123.902 120.200 -0.055 0.000 2.214 320 E HA 0.561 4.909 4.350 -0.003 0.000 0.274 320 E C -1.270 175.225 176.600 -0.175 0.000 0.977 320 E CA -0.605 55.721 56.400 -0.123 0.000 0.827 320 E CB 2.980 32.607 29.700 -0.121 0.000 1.130 320 E HN 0.266 nan 8.360 nan 0.000 0.394 321 V N 2.870 122.625 119.914 -0.266 0.000 2.960 321 V HA 0.334 4.452 4.120 -0.003 0.000 0.315 321 V C -1.330 174.521 176.094 -0.405 0.000 1.087 321 V CA -0.577 61.603 62.300 -0.199 0.000 0.982 321 V CB 1.990 33.768 31.823 -0.074 0.000 1.039 321 V HN 0.685 nan 8.190 nan 0.000 0.437 322 H N 4.491 123.606 119.070 0.076 0.000 2.505 322 H HA 0.479 5.034 4.556 -0.003 0.000 0.338 322 H C -2.463 172.936 175.328 0.118 0.000 1.057 322 H CA -1.538 54.564 56.048 0.090 0.000 1.202 322 H CB 2.019 31.823 29.762 0.070 0.000 1.466 322 H HN 0.556 nan 8.280 nan 0.000 0.499 323 P HA 0.210 nan 4.420 nan 0.000 0.274 323 P C -0.268 177.132 177.300 0.166 0.000 1.246 323 P CA -0.414 62.820 63.100 0.223 0.000 0.795 323 P CB 1.643 33.483 31.700 0.234 0.000 1.006 324 R N 0.437 121.007 120.500 0.117 0.000 2.629 324 R HA 0.475 4.814 4.340 -0.003 0.000 0.266 324 R C -1.483 174.790 176.300 -0.044 0.000 1.051 324 R CA -1.089 55.032 56.100 0.034 0.000 0.895 324 R CB 0.531 30.848 30.300 0.028 0.000 1.246 324 R HN 0.246 nan 8.270 nan 0.000 0.459 325 L N 3.527 124.691 121.223 -0.098 0.000 2.360 325 L HA 0.375 4.713 4.340 -0.003 0.000 0.276 325 L C -0.821 175.944 176.870 -0.174 0.000 1.121 325 L CA -0.377 54.354 54.840 -0.182 0.000 0.845 325 L CB 0.598 42.501 42.059 -0.261 0.000 1.143 325 L HN 0.612 nan 8.230 nan 0.000 0.452 326 I N 5.282 125.738 120.570 -0.190 0.000 2.359 326 I HA 0.292 4.461 4.170 -0.003 0.000 0.284 326 I C 0.255 176.259 176.117 -0.187 0.000 1.018 326 I CA -0.313 60.892 61.300 -0.158 0.000 1.173 326 I CB 0.894 38.825 38.000 -0.115 0.000 1.326 326 I HN 0.641 nan 8.210 nan 0.000 0.462 327 E N 5.262 125.363 120.200 -0.165 0.000 2.180 327 E HA 0.244 4.593 4.350 -0.003 0.000 0.283 327 E C 0.113 176.674 176.600 -0.066 0.000 1.061 327 E CA -0.021 56.301 56.400 -0.129 0.000 0.861 327 E CB 1.558 31.231 29.700 -0.046 0.000 1.056 327 E HN 0.428 nan 8.360 nan 0.000 0.407 328 R N 1.754 122.224 120.500 -0.049 0.000 2.495 328 R HA 0.394 4.732 4.340 -0.003 0.000 0.109 328 R C 0.010 176.320 176.300 0.017 0.000 1.362 328 R CA -0.208 55.875 56.100 -0.028 0.000 1.165 328 R CB 0.780 31.049 30.300 -0.051 0.000 1.003 328 R HN 0.274 nan 8.270 nan 0.000 0.412 329 R N 0.176 120.691 120.500 0.025 0.000 2.648 329 R HA 0.222 4.560 4.340 -0.003 0.000 0.341 329 R C -0.441 175.891 176.300 0.054 0.000 1.154 329 R CA 0.215 56.340 56.100 0.042 0.000 1.228 329 R CB 1.358 31.676 30.300 0.030 0.000 1.311 329 R HN 0.546 nan 8.270 nan 0.000 0.659 330 S N -1.887 113.852 115.700 0.065 0.000 2.847 330 S HA 0.218 4.686 4.470 -0.003 0.000 0.254 330 S C 0.243 174.888 174.600 0.076 0.000 1.039 330 S CA -0.239 58.000 58.200 0.065 0.000 1.113 330 S CB 0.866 64.106 63.200 0.068 0.000 1.092 330 S HN -0.017 nan 8.310 nan 0.000 0.620 331 V N 1.648 121.626 119.914 0.106 0.000 2.680 331 V HA 0.915 5.033 4.120 -0.003 0.000 0.309 331 V C -0.178 175.993 176.094 0.127 0.000 1.052 331 V CA -0.266 62.113 62.300 0.132 0.000 0.908 331 V CB 1.567 33.520 31.823 0.217 0.000 1.001 331 V HN 0.602 nan 8.190 nan 0.000 0.431 332 A N 2.377 125.285 122.820 0.146 0.000 2.454 332 A HA 0.710 5.028 4.320 -0.003 0.000 0.302 332 A C -0.705 176.964 177.584 0.142 0.000 1.079 332 A CA -0.734 51.374 52.037 0.119 0.000 0.731 332 A CB 1.087 20.144 19.000 0.095 0.000 1.299 332 A HN 0.750 nan 8.150 nan 0.000 0.413 333 D N 0.192 120.614 120.400 0.037 0.000 2.390 333 D HA 0.369 5.007 4.640 -0.003 0.000 0.236 333 D C 0.524 176.734 176.300 -0.150 0.000 1.189 333 D CA 1.333 55.314 54.000 -0.033 0.000 0.887 333 D CB 1.000 41.779 40.800 -0.035 0.000 1.198 333 D HN 0.734 nan 8.370 nan 0.000 0.444 334 G N 0.058 108.665 108.800 -0.323 0.000 2.685 334 G HA2 0.406 4.364 3.960 -0.003 0.000 0.298 334 G HA3 0.406 4.364 3.960 -0.003 0.000 0.298 334 G C -1.990 172.802 174.900 -0.180 0.000 1.277 334 G CA -1.094 43.684 45.100 -0.537 0.000 0.986 334 G HN 0.139 nan 8.290 nan 0.000 0.487 335 P HA -0.169 nan 4.420 nan 0.000 0.219 335 P C 0.800 177.954 177.300 -0.244 0.000 1.153 335 P CA 1.451 64.448 63.100 -0.172 0.000 0.865 335 P CB 0.022 31.611 31.700 -0.185 0.000 0.788 336 F N -2.029 117.847 119.950 -0.123 0.000 2.693 336 F HA 0.298 4.824 4.527 -0.003 0.000 0.303 336 F C 2.241 178.076 175.800 0.058 0.000 1.097 336 F CA -0.609 57.356 58.000 -0.059 0.000 1.330 336 F CB -0.792 38.153 39.000 -0.092 0.000 1.067 336 F HN -0.219 nan 8.300 nan 0.000 0.565 337 R N 1.345 121.944 120.500 0.165 0.000 2.115 337 R HA -0.198 4.140 4.340 -0.003 0.000 0.239 337 R C 1.419 177.793 176.300 0.123 0.000 1.133 337 R CA 2.499 58.660 56.100 0.102 0.000 0.935 337 R CB -0.418 29.895 30.300 0.022 0.000 0.853 337 R HN 0.291 nan 8.270 nan 0.000 0.433 338 D N -0.663 119.820 120.400 0.137 0.000 2.264 338 D HA -0.160 4.478 4.640 -0.003 0.000 0.208 338 D C 0.244 176.521 176.300 -0.040 0.000 0.966 338 D CA 0.855 54.861 54.000 0.011 0.000 0.864 338 D CB -0.065 40.669 40.800 -0.109 0.000 0.933 338 D HN 0.368 nan 8.370 nan 0.000 0.499 339 Y N 1.350 121.660 120.300 0.016 0.000 2.903 339 Y HA 0.363 4.911 4.550 -0.003 0.000 0.387 339 Y C 0.872 176.808 175.900 0.060 0.000 1.189 339 Y CA -0.158 57.965 58.100 0.038 0.000 1.856 339 Y CB -0.361 38.136 38.460 0.061 0.000 1.917 339 Y HN -0.241 nan 8.280 nan 0.000 0.448 340 R N 0.000 120.579 120.500 0.132 0.000 2.786 340 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 340 R CA 0.000 56.152 56.100 0.086 0.000 0.921 340 R CB 0.000 30.346 30.300 0.077 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535