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 1w5r_1_B DATA FIRST_RESID 3 DATA SEQUENCE MDLGGYLTRI GLDGRPRPDL GTLHAIVAAH NRSIPFENLD PLLGIPVADL DATA SEQUENCE SAEALFAKLV DRRRGGYQYE HNGLLGYVLE ELGFEVERLS GRVVWMRADD DATA SEQUENCE APLPAQTHNV LSVAVPGADG RYLVDVGFGG QTLTSPIRLE AGPVQQTRHE DATA SEQUENCE PYRLTRHGDD HTLAAQVRGE WQPLYTFTTE PRPRIDLEVG SWYVSTHPGS DATA SEQUENCE HFVTGLTVAV VTDDARYNLR GRNLAVHRSG ATEHIRFDSA AQVLDAIVNR DATA SEQUENCE FGIDLGDLAG RDVQARVAEV LDT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.184 176.300 -0.193 0.000 1.140 3 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 3 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 4 D N 2.098 122.363 120.400 -0.226 0.000 2.343 4 D HA 0.374 5.014 4.640 -0.000 0.000 0.255 4 D C 0.235 176.476 176.300 -0.098 0.000 1.187 4 D CA -0.148 53.777 54.000 -0.125 0.000 0.875 4 D CB 1.117 41.861 40.800 -0.093 0.000 1.136 4 D HN 0.489 nan 8.370 nan 0.000 0.469 5 L N 3.682 124.924 121.223 0.031 0.000 2.664 5 L HA 0.379 4.719 4.340 -0.000 0.000 0.233 5 L C 2.155 179.157 176.870 0.221 0.000 1.113 5 L CA 0.441 55.388 54.840 0.178 0.000 0.896 5 L CB 0.136 42.299 42.059 0.173 0.000 1.163 5 L HN 0.719 nan 8.230 nan 0.000 0.497 6 G N -0.531 108.346 108.800 0.129 0.000 2.442 6 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 6 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 6 G C 1.551 176.522 174.900 0.119 0.000 1.141 6 G CA 0.731 45.895 45.100 0.108 0.000 0.763 6 G HN 0.476 nan 8.290 nan 0.000 0.554 7 G N -0.165 108.719 108.800 0.140 0.000 2.421 7 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 7 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 7 G C 1.640 176.643 174.900 0.172 0.000 1.171 7 G CA 1.122 46.306 45.100 0.140 0.000 0.775 7 G HN 0.447 nan 8.290 nan 0.000 0.543 8 Y N 1.146 121.550 120.300 0.172 0.000 2.145 8 Y HA -0.025 4.525 4.550 -0.000 0.000 0.286 8 Y C 2.566 178.519 175.900 0.089 0.000 1.145 8 Y CA 1.425 59.611 58.100 0.143 0.000 1.148 8 Y CB -0.235 38.368 38.460 0.239 0.000 0.981 8 Y HN 0.112 nan 8.280 nan 0.000 0.507 9 L N -0.874 120.420 121.223 0.118 0.000 2.046 9 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 9 L C 2.354 179.188 176.870 -0.060 0.000 1.077 9 L CA 1.838 56.690 54.840 0.020 0.000 0.747 9 L CB -0.981 41.157 42.059 0.131 0.000 0.896 9 L HN 0.183 nan 8.230 nan 0.000 0.432 10 T N -0.924 113.618 114.554 -0.020 0.000 2.746 10 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 10 T C 1.987 176.639 174.700 -0.080 0.000 1.039 10 T CA 1.486 63.567 62.100 -0.032 0.000 1.142 10 T CB -0.233 68.634 68.868 -0.002 0.000 0.866 10 T HN 0.151 nan 8.240 nan 0.000 0.444 11 R N 1.788 122.214 120.500 -0.124 0.000 2.091 11 R HA -0.033 4.307 4.340 -0.000 0.000 0.238 11 R C 2.114 178.281 176.300 -0.221 0.000 1.136 11 R CA 1.389 57.389 56.100 -0.166 0.000 0.959 11 R CB -0.659 29.524 30.300 -0.196 0.000 0.856 11 R HN 0.684 nan 8.270 nan 0.000 0.437 12 I N -3.536 116.841 120.570 -0.320 0.000 3.883 12 I HA 0.431 4.601 4.170 -0.000 0.000 0.326 12 I C 0.724 176.766 176.117 -0.124 0.000 1.283 12 I CA 0.451 61.594 61.300 -0.262 0.000 1.161 12 I CB 0.361 38.133 38.000 -0.379 0.000 1.012 12 I HN 0.256 nan 8.210 nan 0.000 0.421 13 G N 1.906 110.649 108.800 -0.094 0.000 2.149 13 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.235 13 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.235 13 G C -0.223 174.666 174.900 -0.018 0.000 1.018 13 G CA 0.327 45.402 45.100 -0.042 0.000 0.728 13 G HN 0.421 nan 8.290 nan 0.000 0.508 14 L N -0.067 121.145 121.223 -0.018 0.000 2.286 14 L HA 0.849 5.189 4.340 -0.000 0.000 0.265 14 L C 0.040 176.925 176.870 0.024 0.000 1.012 14 L CA -0.932 53.918 54.840 0.016 0.000 0.818 14 L CB 1.652 43.735 42.059 0.041 0.000 1.337 14 L HN 0.370 nan 8.230 nan 0.000 0.438 15 D N -0.711 119.712 120.400 0.038 0.000 2.744 15 D HA 0.574 5.214 4.640 -0.000 0.000 0.304 15 D C 0.114 176.444 176.300 0.051 0.000 1.179 15 D CA 0.205 54.230 54.000 0.041 0.000 1.024 15 D CB 1.327 42.145 40.800 0.029 0.000 1.453 15 D HN 0.729 nan 8.370 nan 0.000 0.529 16 G N 0.073 108.901 108.800 0.046 0.000 2.575 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.267 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.267 16 G C -0.527 174.409 174.900 0.060 0.000 1.264 16 G CA 0.361 45.489 45.100 0.046 0.000 0.935 16 G HN 0.795 nan 8.290 nan 0.000 0.568 17 R N 1.473 122.006 120.500 0.055 0.000 2.407 17 R HA 0.563 4.903 4.340 -0.000 0.000 0.298 17 R C -2.035 174.303 176.300 0.062 0.000 1.166 17 R CA -1.273 54.865 56.100 0.064 0.000 1.006 17 R CB 1.031 31.359 30.300 0.047 0.000 1.145 17 R HN 0.649 nan 8.270 nan 0.000 0.538 18 P HA 0.145 nan 4.420 nan 0.000 0.271 18 P C -0.758 176.577 177.300 0.059 0.000 1.218 18 P CA -0.209 62.941 63.100 0.083 0.000 0.780 18 P CB 0.818 32.593 31.700 0.125 0.000 0.901 19 R N 2.688 123.204 120.500 0.027 0.000 2.539 19 R HA 0.218 4.558 4.340 -0.000 0.000 0.275 19 R C -1.809 174.428 176.300 -0.105 0.000 1.077 19 R CA -1.550 54.528 56.100 -0.036 0.000 1.097 19 R CB 0.081 30.360 30.300 -0.034 0.000 1.018 19 R HN 0.406 nan 8.270 nan 0.000 0.483 20 P HA 0.011 nan 4.420 nan 0.000 0.230 20 P C -1.355 175.589 177.300 -0.593 0.000 1.791 20 P CA -0.000 62.571 63.100 -0.881 0.000 1.020 20 P CB -0.187 30.905 31.700 -1.012 0.000 1.977 21 D N 0.001 120.316 120.400 -0.140 0.000 2.525 21 D HA 0.123 4.763 4.640 -0.000 0.000 0.249 21 D C 1.056 177.469 176.300 0.189 0.000 1.072 21 D CA -0.975 53.038 54.000 0.020 0.000 1.067 21 D CB 0.221 41.028 40.800 0.011 0.000 1.282 21 D HN -0.130 nan 8.370 nan 0.000 0.587 22 L N 0.395 121.686 121.223 0.113 0.000 2.093 22 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 22 L C 2.095 179.069 176.870 0.173 0.000 1.085 22 L CA 2.383 57.274 54.840 0.085 0.000 0.755 22 L CB -1.102 40.973 42.059 0.026 0.000 0.904 22 L HN 0.679 nan 8.230 nan 0.000 0.435 23 G N -1.797 107.074 108.800 0.119 0.000 2.440 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 23 G C 1.466 176.450 174.900 0.141 0.000 1.154 23 G CA 1.252 46.412 45.100 0.100 0.000 0.767 23 G HN 0.423 nan 8.290 nan 0.000 0.552 24 T N 0.803 115.456 114.554 0.164 0.000 2.777 24 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 24 T C 2.250 177.050 174.700 0.167 0.000 1.040 24 T CA 1.012 63.227 62.100 0.191 0.000 1.141 24 T CB -0.195 68.825 68.868 0.254 0.000 0.868 24 T HN 0.111 nan 8.240 nan 0.000 0.444 25 L N 0.940 122.246 121.223 0.138 0.000 2.012 25 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 25 L C 2.393 179.191 176.870 -0.120 0.000 1.073 25 L CA 1.872 56.631 54.840 -0.136 0.000 0.748 25 L CB -0.748 41.122 42.059 -0.315 0.000 0.891 25 L HN 0.389 nan 8.230 nan 0.000 0.431 26 H N -0.878 118.155 119.070 -0.061 0.000 2.319 26 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 26 H C 2.065 177.396 175.328 0.004 0.000 1.092 26 H CA 1.538 57.566 56.048 -0.033 0.000 1.302 26 H CB -0.184 29.566 29.762 -0.020 0.000 1.373 26 H HN 0.512 nan 8.280 nan 0.000 0.497 27 A N 1.139 124.049 122.820 0.150 0.000 1.902 27 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 27 A C 2.647 180.290 177.584 0.099 0.000 1.181 27 A CA 1.225 53.328 52.037 0.111 0.000 0.623 27 A CB -0.732 18.328 19.000 0.101 0.000 0.818 27 A HN 0.277 nan 8.150 nan 0.000 0.443 28 I N -0.555 120.072 120.570 0.095 0.000 2.202 28 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 28 I C 2.361 178.548 176.117 0.116 0.000 1.091 28 I CA 1.056 62.430 61.300 0.123 0.000 1.368 28 I CB -0.387 37.692 38.000 0.132 0.000 1.058 28 I HN 0.147 nan 8.210 nan 0.000 0.410 29 V N 1.214 121.146 119.914 0.030 0.000 2.287 29 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 29 V C 2.739 178.879 176.094 0.076 0.000 1.053 29 V CA 2.163 64.465 62.300 0.004 0.000 1.027 29 V CB -1.025 30.742 31.823 -0.094 0.000 0.646 29 V HN 0.510 nan 8.190 nan 0.000 0.447 30 A N -0.239 122.632 122.820 0.086 0.000 1.902 30 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 30 A C 2.410 180.065 177.584 0.118 0.000 1.181 30 A CA 2.117 54.221 52.037 0.111 0.000 0.623 30 A CB -0.769 18.297 19.000 0.110 0.000 0.818 30 A HN 0.576 nan 8.150 nan 0.000 0.443 31 A N -1.127 121.757 122.820 0.108 0.000 1.873 31 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 31 A C 2.005 179.643 177.584 0.090 0.000 1.186 31 A CA 1.922 54.006 52.037 0.078 0.000 0.616 31 A CB -0.955 18.075 19.000 0.050 0.000 0.823 31 A HN 0.779 nan 8.150 nan 0.000 0.442 32 H N 0.130 119.225 119.070 0.042 0.000 2.319 32 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 32 H C 2.127 177.508 175.328 0.090 0.000 1.092 32 H CA 1.895 57.987 56.048 0.073 0.000 1.302 32 H CB -0.003 29.846 29.762 0.145 0.000 1.373 32 H HN 0.419 nan 8.280 nan 0.000 0.497 33 N N 0.356 119.224 118.700 0.280 0.000 2.091 33 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 33 N C 1.949 177.556 175.510 0.162 0.000 1.021 33 N CA 1.961 55.128 53.050 0.194 0.000 0.862 33 N CB -0.330 38.235 38.487 0.129 0.000 1.018 33 N HN 0.644 nan 8.380 nan 0.000 0.429 34 R N -0.697 119.881 120.500 0.129 0.000 2.246 34 R HA 0.276 4.616 4.340 -0.000 0.000 0.199 34 R C 1.412 177.751 176.300 0.066 0.000 0.984 34 R CA 0.810 56.971 56.100 0.103 0.000 1.015 34 R CB 0.080 30.433 30.300 0.089 0.000 0.930 34 R HN -0.034 nan 8.270 nan 0.000 0.475 35 S N 0.663 116.384 115.700 0.035 0.000 2.502 35 S HA 0.326 4.796 4.470 -0.000 0.000 0.228 35 S C 0.654 175.236 174.600 -0.029 0.000 1.061 35 S CA -0.032 58.154 58.200 -0.025 0.000 0.935 35 S CB 0.400 63.542 63.200 -0.097 0.000 0.809 35 S HN 0.149 nan 8.310 nan 0.000 0.510 36 I N 3.911 124.466 120.570 -0.025 0.000 2.382 36 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 36 I C -2.677 173.591 176.117 0.252 0.000 1.007 36 I CA -2.450 58.860 61.300 0.018 0.000 1.142 36 I CB 2.016 39.902 38.000 -0.190 0.000 1.289 36 I HN -0.018 nan 8.210 nan 0.000 0.453 37 P HA 0.098 nan 4.420 nan 0.000 0.276 37 P C -0.697 176.846 177.300 0.404 0.000 1.244 37 P CA -0.296 62.976 63.100 0.286 0.000 0.801 37 P CB 0.872 32.707 31.700 0.225 0.000 1.006 38 F N 2.161 122.227 119.950 0.194 0.000 2.495 38 F HA 0.206 4.733 4.527 -0.000 0.000 0.365 38 F C 0.451 176.286 175.800 0.058 0.000 1.090 38 F CA 0.564 58.674 58.000 0.183 0.000 1.235 38 F CB 0.507 39.523 39.000 0.025 0.000 1.119 38 F HN 0.391 nan 8.300 nan 0.000 0.562 39 E N 3.083 123.181 120.200 -0.171 0.000 2.390 39 E HA 0.232 4.582 4.350 -0.000 0.000 0.280 39 E C -1.545 174.906 176.600 -0.249 0.000 0.992 39 E CA -1.023 55.321 56.400 -0.093 0.000 0.790 39 E CB 0.965 30.613 29.700 -0.086 0.000 1.248 39 E HN 0.445 nan 8.360 nan 0.000 0.447 40 N N 2.685 121.333 118.700 -0.087 0.000 2.480 40 N HA 0.132 4.872 4.740 -0.000 0.000 0.281 40 N C 0.107 175.554 175.510 -0.105 0.000 1.381 40 N CA -0.322 52.651 53.050 -0.128 0.000 0.903 40 N CB -0.035 38.523 38.487 0.119 0.000 1.274 40 N HN 0.624 nan 8.380 nan 0.000 0.505 41 L N -0.203 120.952 121.223 -0.113 0.000 2.079 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 41 L C 1.495 178.301 176.870 -0.106 0.000 1.081 41 L CA 1.382 56.169 54.840 -0.089 0.000 0.752 41 L CB -0.227 41.785 42.059 -0.079 0.000 0.896 41 L HN 0.088 nan 8.230 nan 0.000 0.433 42 D N -0.304 120.005 120.400 -0.152 0.000 2.078 42 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 42 D C -0.461 175.750 176.300 -0.147 0.000 0.990 42 D CA 1.371 55.281 54.000 -0.150 0.000 0.827 42 D CB -1.517 39.173 40.800 -0.183 0.000 0.975 42 D HN 0.195 nan 8.370 nan 0.000 0.451 43 P HA -0.109 nan 4.420 nan 0.000 0.216 43 P C 1.712 178.962 177.300 -0.084 0.000 1.150 43 P CA 0.652 63.668 63.100 -0.140 0.000 0.837 43 P CB -0.020 31.606 31.700 -0.125 0.000 0.786 44 L N -0.820 120.365 121.223 -0.063 0.000 2.079 44 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 44 L C 1.858 178.695 176.870 -0.055 0.000 1.081 44 L CA 1.861 56.672 54.840 -0.048 0.000 0.752 44 L CB -1.274 40.763 42.059 -0.037 0.000 0.896 44 L HN -0.106 nan 8.230 nan 0.000 0.433 45 L N -0.580 120.606 121.223 -0.063 0.000 2.629 45 L HA 0.282 4.622 4.340 -0.000 0.000 0.230 45 L C 1.348 178.183 176.870 -0.059 0.000 1.151 45 L CA 0.440 55.247 54.840 -0.055 0.000 0.924 45 L CB -0.626 41.401 42.059 -0.053 0.000 1.137 45 L HN 0.511 nan 8.230 nan 0.000 0.457 46 G N 0.931 109.687 108.800 -0.073 0.000 2.143 46 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 46 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 46 G C 0.125 174.977 174.900 -0.080 0.000 0.991 46 G CA -0.179 44.874 45.100 -0.079 0.000 0.689 46 G HN 0.332 nan 8.290 nan 0.000 0.522 47 I N 1.702 122.220 120.570 -0.088 0.000 2.306 47 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 47 I C -1.961 174.088 176.117 -0.113 0.000 1.036 47 I CA -2.385 58.868 61.300 -0.078 0.000 1.221 47 I CB 1.507 39.466 38.000 -0.069 0.000 1.385 47 I HN -0.137 nan 8.210 nan 0.000 0.472 48 P HA 0.041 nan 4.420 nan 0.000 0.270 48 P C -0.517 176.742 177.300 -0.069 0.000 1.223 48 P CA -0.218 62.793 63.100 -0.148 0.000 0.785 48 P CB 0.682 32.299 31.700 -0.138 0.000 0.923 49 V N 2.011 121.877 119.914 -0.081 0.000 2.270 49 V HA 0.341 4.461 4.120 -0.000 0.000 0.263 49 V C 1.019 177.180 176.094 0.110 0.000 1.066 49 V CA 0.305 62.587 62.300 -0.031 0.000 0.857 49 V CB -0.142 31.593 31.823 -0.147 0.000 1.099 49 V HN 0.710 nan 8.190 nan 0.000 0.476 50 A N 2.968 125.883 122.820 0.158 0.000 2.108 50 A HA 0.227 4.547 4.320 -0.000 0.000 0.206 50 A C 0.834 178.491 177.584 0.123 0.000 1.212 50 A CA 0.226 52.404 52.037 0.235 0.000 0.843 50 A CB 0.233 19.428 19.000 0.325 0.000 0.902 50 A HN 0.615 nan 8.150 nan 0.000 0.477 51 D N 0.299 120.755 120.400 0.093 0.000 2.414 51 D HA 0.469 5.109 4.640 -0.000 0.000 0.232 51 D C -0.177 176.177 176.300 0.090 0.000 1.070 51 D CA -0.226 53.819 54.000 0.074 0.000 0.839 51 D CB 0.876 41.710 40.800 0.057 0.000 1.079 51 D HN 0.172 nan 8.370 nan 0.000 0.521 52 L N 2.765 124.053 121.223 0.108 0.000 2.872 52 L HA 0.155 4.495 4.340 -0.000 0.000 0.245 52 L C 0.983 178.000 176.870 0.245 0.000 1.211 52 L CA -0.411 54.526 54.840 0.163 0.000 1.013 52 L CB -0.077 42.071 42.059 0.148 0.000 1.326 52 L HN 0.276 nan 8.230 nan 0.000 0.525 53 S N -0.366 115.429 115.700 0.159 0.000 2.584 53 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 53 S C 1.522 176.115 174.600 -0.011 0.000 1.346 53 S CA 0.016 58.272 58.200 0.092 0.000 1.018 53 S CB 1.820 65.030 63.200 0.017 0.000 0.899 53 S HN 0.236 nan 8.310 nan 0.000 0.542 54 A N 1.533 124.070 122.820 -0.471 0.000 1.908 54 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 54 A C 2.028 179.618 177.584 0.010 0.000 1.181 54 A CA 1.930 53.659 52.037 -0.513 0.000 0.627 54 A CB -1.281 17.215 19.000 -0.840 0.000 0.818 54 A HN 0.916 nan 8.150 nan 0.000 0.445 55 E N 0.151 120.307 120.200 -0.073 0.000 2.058 55 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 55 E C 2.240 178.874 176.600 0.057 0.000 0.997 55 E CA 1.584 57.976 56.400 -0.013 0.000 0.801 55 E CB -0.526 29.147 29.700 -0.044 0.000 0.746 55 E HN 0.601 nan 8.360 nan 0.000 0.450 56 A N 0.386 123.236 122.820 0.050 0.000 1.898 56 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 56 A C 2.203 179.831 177.584 0.072 0.000 1.181 56 A CA 1.149 53.220 52.037 0.056 0.000 0.620 56 A CB -0.566 18.465 19.000 0.051 0.000 0.819 56 A HN 0.186 nan 8.150 nan 0.000 0.442 57 L N -2.383 118.900 121.223 0.100 0.000 2.131 57 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 57 L C 2.435 179.315 176.870 0.017 0.000 1.087 57 L CA 0.886 55.758 54.840 0.054 0.000 0.767 57 L CB -0.542 41.566 42.059 0.081 0.000 0.917 57 L HN 0.341 nan 8.230 nan 0.000 0.441 58 F N 0.453 120.412 119.950 0.016 0.000 2.146 58 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 58 F C 2.645 178.454 175.800 0.014 0.000 1.096 58 F CA 1.296 59.311 58.000 0.025 0.000 1.275 58 F CB -0.554 38.446 39.000 0.000 0.000 1.008 58 F HN -0.002 nan 8.300 nan 0.000 0.480 59 A N -0.348 122.581 122.820 0.181 0.000 1.902 59 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 59 A C 2.224 179.839 177.584 0.051 0.000 1.181 59 A CA 1.939 54.033 52.037 0.095 0.000 0.623 59 A CB -0.634 18.401 19.000 0.059 0.000 0.818 59 A HN 0.355 nan 8.150 nan 0.000 0.443 60 K N -1.037 119.380 120.400 0.028 0.000 2.005 60 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 60 K C 1.622 178.203 176.600 -0.032 0.000 1.044 60 K CA 1.113 57.392 56.287 -0.012 0.000 0.942 60 K CB -0.220 32.260 32.500 -0.034 0.000 0.727 60 K HN 0.283 nan 8.250 nan 0.000 0.439 61 L N 0.442 121.633 121.223 -0.052 0.000 2.313 61 L HA -0.038 4.301 4.340 -0.000 0.000 0.214 61 L C 1.795 178.635 176.870 -0.050 0.000 1.119 61 L CA 0.713 55.499 54.840 -0.090 0.000 0.809 61 L CB 0.248 42.214 42.059 -0.155 0.000 0.933 61 L HN 0.048 nan 8.230 nan 0.000 0.449 62 V N -1.579 118.341 119.914 0.011 0.000 2.784 62 V HA -0.003 4.117 4.120 -0.000 0.000 0.231 62 V C 1.783 177.908 176.094 0.051 0.000 1.128 62 V CA 0.739 63.074 62.300 0.057 0.000 1.178 62 V CB -0.306 31.628 31.823 0.185 0.000 0.943 62 V HN 0.173 nan 8.190 nan 0.000 0.500 63 D N 0.725 121.169 120.400 0.073 0.000 2.117 63 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 63 D C 2.163 178.476 176.300 0.022 0.000 0.987 63 D CA 1.264 55.295 54.000 0.051 0.000 0.829 63 D CB -0.198 40.636 40.800 0.056 0.000 0.961 63 D HN 0.315 nan 8.370 nan 0.000 0.460 64 R N 0.020 120.528 120.500 0.012 0.000 2.317 64 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 64 R C 0.175 176.468 176.300 -0.012 0.000 0.914 64 R CA -0.174 55.925 56.100 -0.003 0.000 1.060 64 R CB 0.463 30.758 30.300 -0.008 0.000 1.015 64 R HN 0.064 nan 8.270 nan 0.000 0.498 65 R N 1.187 121.678 120.500 -0.014 0.000 3.525 65 R HA -0.145 4.195 4.340 -0.000 0.000 0.276 65 R C -0.453 175.831 176.300 -0.028 0.000 1.116 65 R CA 0.616 56.703 56.100 -0.022 0.000 0.745 65 R CB -1.046 29.245 30.300 -0.015 0.000 1.185 65 R HN 0.129 nan 8.270 nan 0.000 0.454 66 R N -0.236 120.240 120.500 -0.041 0.000 2.607 66 R HA 0.491 4.831 4.340 -0.000 0.000 0.261 66 R C 1.082 177.337 176.300 -0.074 0.000 1.051 66 R CA 0.272 56.339 56.100 -0.054 0.000 1.110 66 R CB 0.925 31.184 30.300 -0.068 0.000 1.158 66 R HN 0.224 nan 8.270 nan 0.000 0.543 67 G N -1.208 107.546 108.800 -0.077 0.000 2.641 67 G HA2 0.626 4.586 3.960 -0.000 0.000 0.239 67 G HA3 0.626 4.586 3.960 -0.000 0.000 0.239 67 G C -0.507 174.276 174.900 -0.195 0.000 1.402 67 G CA -0.057 44.981 45.100 -0.102 0.000 1.046 67 G HN 0.637 nan 8.290 nan 0.000 0.565 68 G N -2.306 106.346 108.800 -0.246 0.000 2.548 68 G HA2 0.556 4.516 3.960 -0.000 0.000 0.301 68 G HA3 0.556 4.516 3.960 -0.000 0.000 0.301 68 G C -1.020 173.693 174.900 -0.312 0.000 1.349 68 G CA -0.262 44.661 45.100 -0.295 0.000 0.792 68 G HN 0.976 nan 8.290 nan 0.000 0.481 69 Y N -1.364 118.640 120.300 -0.494 0.000 2.780 69 Y HA 0.483 5.033 4.550 -0.000 0.000 0.340 69 Y C 2.064 177.837 175.900 -0.212 0.000 1.216 69 Y CA -0.120 57.485 58.100 -0.825 0.000 1.245 69 Y CB 0.526 38.402 38.460 -0.973 0.000 1.492 69 Y HN 0.544 nan 8.280 nan 0.000 0.660 70 Q N 0.530 120.208 119.800 -0.202 0.000 2.061 70 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 70 Q C 1.704 177.614 176.000 -0.150 0.000 0.984 70 Q CA 2.099 57.844 55.803 -0.098 0.000 0.846 70 Q CB -1.409 27.255 28.738 -0.123 0.000 0.902 70 Q HN 0.900 nan 8.270 nan 0.000 0.421 71 Y N 1.703 121.929 120.300 -0.125 0.000 2.352 71 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 71 Y C 2.321 178.253 175.900 0.053 0.000 1.136 71 Y CA 1.301 59.387 58.100 -0.022 0.000 1.227 71 Y CB 0.044 38.519 38.460 0.026 0.000 0.991 71 Y HN 0.250 nan 8.280 nan 0.000 0.545 72 E N -1.226 119.133 120.200 0.265 0.000 2.086 72 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 72 E C 1.889 178.503 176.600 0.024 0.000 0.975 72 E CA 0.657 57.126 56.400 0.116 0.000 0.813 72 E CB -0.145 29.578 29.700 0.039 0.000 0.768 72 E HN 0.537 nan 8.360 nan 0.000 0.457 73 H N 0.842 119.949 119.070 0.063 0.000 2.270 73 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 73 H C 1.909 177.214 175.328 -0.038 0.000 1.077 73 H CA 1.323 57.419 56.048 0.080 0.000 1.294 73 H CB 0.016 29.839 29.762 0.103 0.000 1.371 73 H HN 0.105 nan 8.280 nan 0.000 0.491 74 N N 0.217 118.939 118.700 0.037 0.000 2.331 74 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 74 N C 2.119 177.539 175.510 -0.151 0.000 1.019 74 N CA 0.766 53.745 53.050 -0.118 0.000 0.881 74 N CB -0.450 37.916 38.487 -0.201 0.000 0.972 74 N HN 0.366 nan 8.380 nan 0.000 0.435 75 G N 1.799 110.545 108.800 -0.091 0.000 2.480 75 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 75 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 75 G C 1.579 176.380 174.900 -0.166 0.000 1.200 75 G CA 0.651 45.666 45.100 -0.142 0.000 0.782 75 G HN 0.262 nan 8.290 nan 0.000 0.554 76 L N 0.135 121.328 121.223 -0.049 0.000 1.989 76 L HA -0.003 4.337 4.340 -0.000 0.000 0.211 76 L C 2.567 179.309 176.870 -0.213 0.000 1.071 76 L CA 1.838 56.601 54.840 -0.128 0.000 0.749 76 L CB -0.663 41.276 42.059 -0.202 0.000 0.890 76 L HN 0.196 nan 8.230 nan 0.000 0.431 77 L N -0.070 121.051 121.223 -0.169 0.000 2.083 77 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 77 L C 2.320 179.065 176.870 -0.208 0.000 1.083 77 L CA 1.981 56.693 54.840 -0.214 0.000 0.752 77 L CB -1.405 40.515 42.059 -0.232 0.000 0.899 77 L HN 0.348 nan 8.230 nan 0.000 0.433 78 G N -1.447 107.210 108.800 -0.237 0.000 2.446 78 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 78 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 78 G C 1.462 176.259 174.900 -0.172 0.000 1.168 78 G CA 1.190 46.137 45.100 -0.255 0.000 0.771 78 G HN 0.519 nan 8.290 nan 0.000 0.551 79 Y N 0.169 120.458 120.300 -0.018 0.000 2.181 79 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 79 Y C 3.070 179.019 175.900 0.082 0.000 1.146 79 Y CA 0.606 58.751 58.100 0.075 0.000 1.164 79 Y CB -0.328 38.263 38.460 0.220 0.000 0.982 79 Y HN 0.046 nan 8.280 nan 0.000 0.515 80 V N 0.451 120.443 119.914 0.131 0.000 2.295 80 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 80 V C 2.224 178.368 176.094 0.083 0.000 1.049 80 V CA 1.818 64.135 62.300 0.029 0.000 1.024 80 V CB -0.747 30.835 31.823 -0.402 0.000 0.648 80 V HN 0.406 nan 8.190 nan 0.000 0.447 81 L N -0.497 120.744 121.223 0.031 0.000 2.046 81 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 81 L C 2.591 179.624 176.870 0.272 0.000 1.077 81 L CA 1.663 56.576 54.840 0.121 0.000 0.747 81 L CB -0.680 41.292 42.059 -0.146 0.000 0.896 81 L HN 0.396 nan 8.230 nan 0.000 0.432 82 E N -0.058 120.239 120.200 0.162 0.000 2.085 82 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 82 E C 2.050 178.736 176.600 0.144 0.000 0.994 82 E CA 1.432 57.924 56.400 0.154 0.000 0.801 82 E CB -0.012 29.766 29.700 0.130 0.000 0.743 82 E HN 0.330 nan 8.360 nan 0.000 0.453 83 E N 1.040 121.329 120.200 0.148 0.000 2.153 83 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 83 E C 1.823 178.483 176.600 0.099 0.000 0.988 83 E CA 0.806 57.273 56.400 0.110 0.000 0.811 83 E CB -0.130 29.635 29.700 0.108 0.000 0.746 83 E HN 0.216 nan 8.360 nan 0.000 0.466 84 L N -1.407 119.904 121.223 0.147 0.000 2.376 84 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 84 L C 1.514 178.379 176.870 -0.007 0.000 1.133 84 L CA 0.734 55.645 54.840 0.119 0.000 0.816 84 L CB -0.037 42.172 42.059 0.251 0.000 0.933 84 L HN 0.486 nan 8.230 nan 0.000 0.449 85 G N -1.414 107.391 108.800 0.008 0.000 2.192 85 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.193 85 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.193 85 G C 0.117 174.925 174.900 -0.153 0.000 0.999 85 G CA -0.692 44.353 45.100 -0.092 0.000 0.659 85 G HN 0.087 nan 8.290 nan 0.000 0.503 86 F N 1.174 121.132 119.950 0.013 0.000 2.440 86 F HA 0.570 5.097 4.527 -0.000 0.000 0.323 86 F C 1.001 176.807 175.800 0.009 0.000 1.192 86 F CA -0.171 57.833 58.000 0.007 0.000 1.252 86 F CB 0.690 39.688 39.000 -0.005 0.000 1.214 86 F HN -0.041 nan 8.300 nan 0.000 0.578 87 E N 1.381 121.710 120.200 0.215 0.000 2.151 87 E HA 0.463 4.812 4.350 -0.000 0.000 0.275 87 E C -1.743 174.914 176.600 0.095 0.000 0.936 87 E CA -0.399 56.073 56.400 0.120 0.000 0.777 87 E CB 1.675 31.426 29.700 0.085 0.000 1.108 87 E HN 0.383 nan 8.360 nan 0.000 0.401 88 V N 4.558 124.502 119.914 0.049 0.000 2.531 88 V HA 0.331 4.451 4.120 -0.000 0.000 0.301 88 V C -0.408 175.671 176.094 -0.026 0.000 1.034 88 V CA -0.798 61.499 62.300 -0.005 0.000 0.865 88 V CB 1.805 33.603 31.823 -0.041 0.000 0.995 88 V HN 0.631 nan 8.190 nan 0.000 0.424 89 E N 3.287 123.463 120.200 -0.039 0.000 2.179 89 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 89 E C -0.959 175.589 176.600 -0.086 0.000 0.945 89 E CA -1.054 55.318 56.400 -0.047 0.000 0.792 89 E CB 2.092 31.777 29.700 -0.026 0.000 1.125 89 E HN 0.428 nan 8.360 nan 0.000 0.397 90 R N 2.085 122.532 120.500 -0.089 0.000 2.254 90 R HA 0.415 4.755 4.340 -0.000 0.000 0.318 90 R C -0.575 175.668 176.300 -0.095 0.000 1.031 90 R CA -0.161 55.868 56.100 -0.118 0.000 0.905 90 R CB 0.423 30.657 30.300 -0.109 0.000 1.050 90 R HN 0.360 nan 8.270 nan 0.000 0.456 91 L N 1.056 122.194 121.223 -0.143 0.000 2.322 91 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 91 L C 0.125 176.913 176.870 -0.137 0.000 1.012 91 L CA -0.955 53.821 54.840 -0.107 0.000 0.815 91 L CB 2.052 44.034 42.059 -0.128 0.000 1.295 91 L HN 0.712 nan 8.230 nan 0.000 0.438 92 S N -0.266 115.409 115.700 -0.042 0.000 2.621 92 S HA 0.954 5.424 4.470 -0.000 0.000 0.302 92 S C -0.363 174.257 174.600 0.034 0.000 1.093 92 S CA -0.470 57.710 58.200 -0.033 0.000 1.017 92 S CB 2.264 65.493 63.200 0.047 0.000 1.077 92 S HN 0.882 nan 8.310 nan 0.000 0.517 93 G N 0.484 109.300 108.800 0.027 0.000 2.682 93 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 93 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 93 G C -1.761 173.241 174.900 0.170 0.000 1.425 93 G CA -1.152 44.042 45.100 0.157 0.000 0.807 93 G HN 0.751 nan 8.290 nan 0.000 0.482 94 R N -0.335 120.300 120.500 0.225 0.000 2.494 94 R HA 0.562 4.902 4.340 -0.000 0.000 0.305 94 R C -0.907 175.550 176.300 0.262 0.000 0.959 94 R CA -0.719 55.505 56.100 0.207 0.000 0.864 94 R CB 2.545 32.945 30.300 0.166 0.000 1.159 94 R HN 0.263 nan 8.270 nan 0.000 0.446 95 V N 3.882 123.948 119.914 0.253 0.000 2.461 95 V HA 0.062 4.182 4.120 -0.000 0.000 0.275 95 V C 1.036 177.290 176.094 0.268 0.000 1.047 95 V CA -0.128 62.362 62.300 0.316 0.000 0.955 95 V CB 1.403 33.424 31.823 0.329 0.000 0.988 95 V HN 0.767 nan 8.190 nan 0.000 0.471 96 V N 1.206 121.291 119.914 0.285 0.000 3.380 96 V HA 0.313 4.432 4.120 -0.000 0.000 0.307 96 V C 0.300 176.567 176.094 0.288 0.000 1.434 96 V CA -0.531 61.902 62.300 0.222 0.000 1.075 96 V CB -0.205 31.714 31.823 0.161 0.000 0.954 96 V HN 0.726 nan 8.190 nan 0.000 0.444 97 W N 3.286 124.665 121.300 0.132 0.000 2.443 97 W HA 0.361 5.021 4.660 -0.000 0.000 0.335 97 W C 0.977 177.519 176.519 0.039 0.000 1.382 97 W CA -0.218 57.191 57.345 0.106 0.000 1.305 97 W CB 0.259 29.828 29.460 0.182 0.000 1.283 97 W HN 0.340 nan 8.180 nan 0.000 0.567 98 M N 2.997 122.701 119.600 0.174 0.000 2.872 98 M HA -0.309 4.171 4.480 -0.000 0.000 0.183 98 M C 0.366 176.659 176.300 -0.010 0.000 0.631 98 M CA 1.142 56.415 55.300 -0.045 0.000 0.672 98 M CB -2.105 30.316 32.600 -0.298 0.000 2.432 98 M HN 0.512 nan 8.290 nan 0.000 0.376 99 R N 0.467 120.999 120.500 0.054 0.000 2.390 99 R HA 0.624 4.963 4.340 -0.000 0.000 0.291 99 R C 0.776 177.095 176.300 0.032 0.000 1.070 99 R CA 0.429 56.551 56.100 0.037 0.000 1.014 99 R CB 0.952 31.290 30.300 0.063 0.000 1.007 99 R HN 0.375 nan 8.270 nan 0.000 0.466 100 A N 1.587 124.416 122.820 0.015 0.000 2.492 100 A HA -0.100 4.220 4.320 -0.000 0.000 0.236 100 A C 0.951 178.545 177.584 0.017 0.000 1.078 100 A CA 0.033 52.077 52.037 0.012 0.000 0.773 100 A CB 0.190 19.192 19.000 0.004 0.000 1.023 100 A HN 0.833 nan 8.150 nan 0.000 0.504 101 D N -0.390 120.017 120.400 0.011 0.000 2.178 101 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 101 D C 0.835 177.139 176.300 0.006 0.000 0.974 101 D CA 1.734 55.739 54.000 0.007 0.000 0.841 101 D CB 0.063 40.862 40.800 -0.001 0.000 0.953 101 D HN 0.635 nan 8.370 nan 0.000 0.478 102 D N -0.621 119.783 120.400 0.007 0.000 2.388 102 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 102 D C 0.107 176.414 176.300 0.012 0.000 1.133 102 D CA -0.346 53.658 54.000 0.007 0.000 0.831 102 D CB -0.494 40.308 40.800 0.004 0.000 0.962 102 D HN 0.105 nan 8.370 nan 0.000 0.502 103 A N 1.342 124.172 122.820 0.017 0.000 2.445 103 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 103 A C -1.980 175.619 177.584 0.026 0.000 1.075 103 A CA -0.874 51.176 52.037 0.021 0.000 0.777 103 A CB -0.278 18.737 19.000 0.026 0.000 1.013 103 A HN 0.103 nan 8.150 nan 0.000 0.493 104 P HA 0.194 nan 4.420 nan 0.000 0.269 104 P C -0.254 177.069 177.300 0.039 0.000 1.217 104 P CA -0.481 62.637 63.100 0.031 0.000 0.783 104 P CB 0.253 31.972 31.700 0.031 0.000 0.898 105 L N 4.258 125.504 121.223 0.039 0.000 2.559 105 L HA 0.167 4.507 4.340 -0.000 0.000 0.274 105 L C -2.047 174.856 176.870 0.055 0.000 1.205 105 L CA -0.897 53.971 54.840 0.047 0.000 0.907 105 L CB -0.791 41.292 42.059 0.040 0.000 1.153 105 L HN 0.325 nan 8.230 nan 0.000 0.490 106 P HA 0.325 nan 4.420 nan 0.000 0.276 106 P C -1.001 176.346 177.300 0.079 0.000 1.244 106 P CA -0.557 62.595 63.100 0.086 0.000 0.801 106 P CB 0.658 32.427 31.700 0.115 0.000 1.006 107 A N 1.700 124.568 122.820 0.081 0.000 2.448 107 A HA 0.041 4.361 4.320 -0.000 0.000 0.239 107 A C 0.131 177.769 177.584 0.089 0.000 1.080 107 A CA -0.153 51.908 52.037 0.040 0.000 0.779 107 A CB -0.443 18.556 19.000 -0.001 0.000 1.026 107 A HN 0.574 nan 8.150 nan 0.000 0.499 108 Q N 0.529 120.368 119.800 0.065 0.000 2.325 108 Q HA 0.226 4.566 4.340 -0.000 0.000 0.256 108 Q C 0.662 176.773 176.000 0.185 0.000 1.142 108 Q CA 0.638 56.510 55.803 0.116 0.000 0.902 108 Q CB 0.179 28.973 28.738 0.093 0.000 1.350 108 Q HN 0.841 nan 8.270 nan 0.000 0.449 109 T N -2.262 112.422 114.554 0.216 0.000 3.043 109 T HA 0.098 4.448 4.350 -0.000 0.000 0.272 109 T C -0.109 174.655 174.700 0.108 0.000 0.990 109 T CA -0.239 62.032 62.100 0.284 0.000 0.897 109 T CB 0.236 69.288 68.868 0.306 0.000 1.111 109 T HN 0.458 nan 8.240 nan 0.000 0.529 110 H N 1.655 120.639 119.070 -0.143 0.000 2.670 110 H HA 0.689 5.245 4.556 -0.000 0.000 0.361 110 H C -1.096 173.946 175.328 -0.477 0.000 1.169 110 H CA -1.331 54.472 56.048 -0.407 0.000 1.198 110 H CB 1.789 31.336 29.762 -0.358 0.000 1.700 110 H HN 0.319 nan 8.280 nan 0.000 0.542 111 N N 3.176 121.269 118.700 -1.012 0.000 2.430 111 N HA 0.475 5.215 4.740 -0.000 0.000 0.290 111 N C -1.501 173.474 175.510 -0.891 0.000 1.063 111 N CA -0.467 52.142 53.050 -0.736 0.000 0.883 111 N CB 1.726 39.881 38.487 -0.553 0.000 1.465 111 N HN 0.388 nan 8.380 nan 0.000 0.493 112 V N 0.724 120.223 119.914 -0.691 0.000 3.158 112 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 112 V C -0.877 174.979 176.094 -0.396 0.000 1.181 112 V CA -0.858 61.087 62.300 -0.592 0.000 1.054 112 V CB 1.873 33.286 31.823 -0.683 0.000 1.085 112 V HN 0.468 nan 8.190 nan 0.000 0.446 113 L N 1.576 122.602 121.223 -0.330 0.000 2.346 113 L HA 0.712 5.052 4.340 -0.000 0.000 0.274 113 L C -0.053 176.693 176.870 -0.207 0.000 1.007 113 L CA -0.434 54.260 54.840 -0.244 0.000 0.818 113 L CB 1.917 43.842 42.059 -0.222 0.000 1.284 113 L HN 0.850 nan 8.230 nan 0.000 0.424 114 S N 2.215 117.828 115.700 -0.145 0.000 2.474 114 S HA 0.648 5.118 4.470 -0.000 0.000 0.321 114 S C -0.778 173.799 174.600 -0.038 0.000 1.080 114 S CA -0.499 57.652 58.200 -0.083 0.000 1.106 114 S CB 0.907 64.072 63.200 -0.058 0.000 0.984 114 S HN 0.310 nan 8.310 nan 0.000 0.464 115 V N 4.360 124.275 119.914 0.002 0.000 2.448 115 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 115 V C 0.334 176.518 176.094 0.149 0.000 1.025 115 V CA -0.853 61.469 62.300 0.037 0.000 0.859 115 V CB 1.334 33.117 31.823 -0.068 0.000 0.988 115 V HN 1.007 nan 8.190 nan 0.000 0.431 116 A N 4.694 127.610 122.820 0.161 0.000 2.290 116 A HA 0.758 5.078 4.320 -0.000 0.000 0.310 116 A C -0.461 177.284 177.584 0.269 0.000 1.202 116 A CA -0.437 51.718 52.037 0.195 0.000 0.837 116 A CB 0.953 20.028 19.000 0.125 0.000 1.139 116 A HN 0.685 nan 8.150 nan 0.000 0.509 117 V N 5.081 125.164 119.914 0.282 0.000 2.383 117 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 117 V C -2.182 173.979 176.094 0.112 0.000 1.036 117 V CA -1.548 60.903 62.300 0.251 0.000 0.889 117 V CB 1.153 33.111 31.823 0.224 0.000 0.985 117 V HN 0.783 nan 8.190 nan 0.000 0.459 118 P HA 0.192 nan 4.420 nan 0.000 0.262 118 P C 1.037 178.342 177.300 0.008 0.000 1.182 118 P CA 1.386 64.479 63.100 -0.010 0.000 0.761 118 P CB 0.552 32.205 31.700 -0.078 0.000 0.795 119 G N 1.788 110.603 108.800 0.025 0.000 2.225 119 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.254 119 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.254 119 G C 0.334 175.268 174.900 0.057 0.000 0.988 119 G CA 0.071 45.190 45.100 0.032 0.000 0.625 119 G HN 0.884 nan 8.290 nan 0.000 0.527 120 A N 0.161 123.035 122.820 0.089 0.000 2.325 120 A HA 0.651 4.971 4.320 -0.000 0.000 0.333 120 A C -0.190 177.474 177.584 0.133 0.000 1.155 120 A CA -0.316 51.800 52.037 0.132 0.000 0.814 120 A CB 0.819 19.941 19.000 0.203 0.000 1.206 120 A HN 0.176 nan 8.150 nan 0.000 0.482 121 D N 0.932 121.399 120.400 0.112 0.000 2.382 121 D HA 0.443 5.083 4.640 -0.000 0.000 0.245 121 D C 1.140 177.468 176.300 0.047 0.000 1.120 121 D CA 1.895 55.935 54.000 0.067 0.000 0.890 121 D CB 1.091 41.916 40.800 0.041 0.000 1.201 121 D HN 1.145 nan 8.370 nan 0.000 0.433 122 G N 2.363 111.175 108.800 0.019 0.000 2.562 122 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.250 122 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.250 122 G C -0.378 174.513 174.900 -0.015 0.000 1.269 122 G CA -0.424 44.659 45.100 -0.028 0.000 0.919 122 G HN 0.615 nan 8.290 nan 0.000 0.574 123 R N -1.452 118.988 120.500 -0.100 0.000 2.837 123 R HA 0.609 4.949 4.340 -0.000 0.000 0.271 123 R C -1.559 174.608 176.300 -0.222 0.000 0.993 123 R CA -0.768 55.311 56.100 -0.036 0.000 0.931 123 R CB 1.713 32.012 30.300 -0.003 0.000 1.206 123 R HN 0.466 nan 8.270 nan 0.000 0.474 124 Y N 0.732 121.021 120.300 -0.019 0.000 2.393 124 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 124 Y C -0.245 175.599 175.900 -0.093 0.000 0.988 124 Y CA -0.979 57.090 58.100 -0.050 0.000 1.078 124 Y CB 1.552 39.968 38.460 -0.073 0.000 1.203 124 Y HN 0.312 nan 8.280 nan 0.000 0.453 125 L N 4.476 125.712 121.223 0.022 0.000 2.360 125 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 125 L C -0.981 175.834 176.870 -0.092 0.000 1.121 125 L CA -0.142 54.656 54.840 -0.071 0.000 0.845 125 L CB 0.312 42.327 42.059 -0.073 0.000 1.143 125 L HN 0.421 nan 8.230 nan 0.000 0.452 126 V N 4.767 124.587 119.914 -0.157 0.000 2.531 126 V HA 0.482 4.602 4.120 -0.000 0.000 0.301 126 V C -1.084 174.884 176.094 -0.209 0.000 1.034 126 V CA -0.583 61.604 62.300 -0.188 0.000 0.865 126 V CB 1.732 33.424 31.823 -0.219 0.000 0.995 126 V HN 0.777 nan 8.190 nan 0.000 0.424 127 D N 3.441 123.734 120.400 -0.179 0.000 2.375 127 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 127 D C 0.102 176.339 176.300 -0.105 0.000 1.361 127 D CA -0.270 53.646 54.000 -0.141 0.000 0.995 127 D CB 2.018 42.789 40.800 -0.048 0.000 1.312 127 D HN 0.379 nan 8.370 nan 0.000 0.576 128 V N 1.779 121.604 119.914 -0.148 0.000 3.376 128 V HA 0.575 4.695 4.120 -0.000 0.000 0.313 128 V C 1.070 177.079 176.094 -0.143 0.000 1.393 128 V CA 0.581 62.785 62.300 -0.159 0.000 1.125 128 V CB 0.686 32.300 31.823 -0.348 0.000 1.037 128 V HN 0.446 nan 8.190 nan 0.000 0.440 129 G N -1.002 107.795 108.800 -0.004 0.000 3.519 129 G HA2 0.141 4.101 3.960 -0.000 0.000 0.269 129 G HA3 0.141 4.101 3.960 -0.000 0.000 0.269 129 G C 0.585 175.665 174.900 0.301 0.000 1.028 129 G CA 0.076 45.238 45.100 0.103 0.000 0.809 129 G HN 0.430 nan 8.290 nan 0.000 0.521 130 F N 1.867 121.837 119.950 0.033 0.000 2.797 130 F HA 0.384 4.910 4.527 -0.000 0.000 0.302 130 F C 1.542 177.187 175.800 -0.259 0.000 1.130 130 F CA 0.658 58.585 58.000 -0.121 0.000 1.387 130 F CB 0.430 39.373 39.000 -0.094 0.000 1.107 130 F HN 0.338 nan 8.300 nan 0.000 0.577 131 G N 0.269 108.901 108.800 -0.280 0.000 2.503 131 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 131 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 131 G C 1.090 175.864 174.900 -0.209 0.000 1.179 131 G CA -0.223 44.534 45.100 -0.572 0.000 0.944 131 G HN 0.580 nan 8.290 nan 0.000 0.580 132 G N -0.674 108.010 108.800 -0.193 0.000 2.442 132 G HA2 0.067 4.027 3.960 -0.000 0.000 0.219 132 G HA3 0.067 4.027 3.960 -0.000 0.000 0.219 132 G C 1.437 176.334 174.900 -0.004 0.000 1.141 132 G CA 2.080 47.158 45.100 -0.037 0.000 0.763 132 G HN 0.869 nan 8.290 nan 0.000 0.554 133 Q N 0.343 120.150 119.800 0.012 0.000 2.201 133 Q HA 0.276 4.616 4.340 -0.000 0.000 0.217 133 Q C 0.727 176.849 176.000 0.204 0.000 0.860 133 Q CA -0.228 55.612 55.803 0.061 0.000 0.984 133 Q CB -0.489 28.166 28.738 -0.138 0.000 1.095 133 Q HN 0.235 nan 8.270 nan 0.000 0.477 134 T N -0.234 114.416 114.554 0.160 0.000 2.900 134 T HA 0.212 4.562 4.350 -0.000 0.000 0.307 134 T C 0.068 174.775 174.700 0.012 0.000 1.065 134 T CA -0.337 61.863 62.100 0.167 0.000 1.105 134 T CB 0.237 69.163 68.868 0.097 0.000 0.979 134 T HN 0.365 nan 8.240 nan 0.000 0.544 135 L N 3.623 124.778 121.223 -0.112 0.000 2.540 135 L HA 0.109 4.449 4.340 -0.000 0.000 0.276 135 L C 1.777 178.513 176.870 -0.222 0.000 1.212 135 L CA 0.203 54.812 54.840 -0.384 0.000 0.893 135 L CB 0.809 42.640 42.059 -0.381 0.000 1.138 135 L HN 0.917 nan 8.230 nan 0.000 0.491 136 T N -2.564 111.868 114.554 -0.203 0.000 3.085 136 T HA 0.241 4.591 4.350 -0.000 0.000 0.264 136 T C 0.405 175.100 174.700 -0.008 0.000 1.019 136 T CA -0.325 61.747 62.100 -0.046 0.000 0.910 136 T CB 0.279 69.187 68.868 0.066 0.000 1.059 136 T HN 0.411 nan 8.240 nan 0.000 0.542 137 S N 2.483 118.124 115.700 -0.098 0.000 2.569 137 S HA 0.650 5.120 4.470 -0.000 0.000 0.280 137 S C -2.998 171.474 174.600 -0.213 0.000 1.111 137 S CA -1.273 56.862 58.200 -0.108 0.000 0.887 137 S CB 2.310 65.520 63.200 0.016 0.000 1.095 137 S HN 0.154 nan 8.310 nan 0.000 0.476 138 P HA 0.366 nan 4.420 nan 0.000 0.271 138 P C -0.886 176.381 177.300 -0.055 0.000 1.218 138 P CA -0.303 62.654 63.100 -0.238 0.000 0.780 138 P CB 0.208 31.667 31.700 -0.401 0.000 0.901 139 I N -1.370 119.241 120.570 0.067 0.000 2.892 139 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 139 I C -0.056 176.127 176.117 0.110 0.000 1.078 139 I CA -1.867 59.510 61.300 0.128 0.000 1.032 139 I CB 2.263 40.292 38.000 0.049 0.000 1.229 139 I HN 0.090 nan 8.210 nan 0.000 0.435 140 R N 2.550 123.028 120.500 -0.036 0.000 2.522 140 R HA 0.173 4.513 4.340 -0.000 0.000 0.284 140 R C -0.472 175.730 176.300 -0.163 0.000 1.032 140 R CA -0.627 55.265 56.100 -0.347 0.000 1.049 140 R CB 0.457 30.602 30.300 -0.260 0.000 0.956 140 R HN 0.441 nan 8.270 nan 0.000 0.422 141 L N 4.123 125.234 121.223 -0.186 0.000 2.384 141 L HA 0.109 4.449 4.340 -0.000 0.000 0.258 141 L C -0.222 176.642 176.870 -0.010 0.000 1.266 141 L CA 0.708 55.524 54.840 -0.040 0.000 1.162 141 L CB -0.914 41.123 42.059 -0.038 0.000 1.375 141 L HN 0.619 nan 8.230 nan 0.000 0.420 142 E N 2.641 122.853 120.200 0.020 0.000 2.294 142 E HA 0.560 4.910 4.350 -0.000 0.000 0.272 142 E C -1.141 175.481 176.600 0.037 0.000 0.896 142 E CA -0.670 55.743 56.400 0.021 0.000 0.802 142 E CB 1.478 31.158 29.700 -0.033 0.000 1.267 142 E HN 0.531 nan 8.360 nan 0.000 0.406 143 A N 2.877 125.717 122.820 0.033 0.000 2.450 143 A HA 0.618 4.938 4.320 -0.000 0.000 0.255 143 A C 1.049 178.602 177.584 -0.052 0.000 1.096 143 A CA 0.987 53.007 52.037 -0.029 0.000 0.778 143 A CB 0.309 19.234 19.000 -0.125 0.000 1.031 143 A HN 1.048 nan 8.150 nan 0.000 0.494 144 G N 2.269 111.028 108.800 -0.069 0.000 3.038 144 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.197 144 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.197 144 G C -2.225 172.626 174.900 -0.081 0.000 1.925 144 G CA -0.057 44.995 45.100 -0.079 0.000 1.405 144 G HN 0.917 nan 8.290 nan 0.000 0.524 145 P HA 0.568 nan 4.420 nan 0.000 0.275 145 P C 0.073 177.365 177.300 -0.013 0.000 1.227 145 P CA -0.144 62.939 63.100 -0.027 0.000 0.781 145 P CB 1.688 33.388 31.700 -0.000 0.000 0.906 146 V N 3.936 123.851 119.914 0.002 0.000 2.529 146 V HA 0.022 4.142 4.120 -0.000 0.000 0.292 146 V C 0.802 176.978 176.094 0.136 0.000 1.028 146 V CA 0.395 62.751 62.300 0.092 0.000 1.074 146 V CB -0.297 31.625 31.823 0.165 0.000 0.958 146 V HN 0.527 nan 8.190 nan 0.000 0.481 147 Q N 3.690 123.603 119.800 0.188 0.000 2.337 147 Q HA 0.429 4.769 4.340 -0.000 0.000 0.266 147 Q C -0.900 175.220 176.000 0.200 0.000 1.023 147 Q CA -0.913 54.990 55.803 0.167 0.000 0.829 147 Q CB 2.368 31.192 28.738 0.145 0.000 1.306 147 Q HN 0.598 nan 8.270 nan 0.000 0.449 148 Q N 1.385 121.280 119.800 0.158 0.000 2.354 148 Q HA 0.287 4.627 4.340 -0.000 0.000 0.244 148 Q C 0.206 176.295 176.000 0.148 0.000 0.969 148 Q CA 0.183 56.075 55.803 0.149 0.000 0.885 148 Q CB 1.348 30.151 28.738 0.108 0.000 1.241 148 Q HN 0.829 nan 8.270 nan 0.000 0.461 149 T N -2.634 112.009 114.554 0.148 0.000 2.773 149 T HA 0.438 4.788 4.350 -0.000 0.000 0.278 149 T C 0.837 175.608 174.700 0.118 0.000 1.011 149 T CA -0.863 61.311 62.100 0.124 0.000 1.014 149 T CB 1.152 70.062 68.868 0.070 0.000 1.293 149 T HN 0.519 nan 8.240 nan 0.000 0.554 150 R N -0.215 120.363 120.500 0.131 0.000 2.249 150 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 150 R C 1.356 177.582 176.300 -0.124 0.000 1.121 150 R CA 1.327 57.456 56.100 0.048 0.000 0.997 150 R CB -0.307 30.065 30.300 0.120 0.000 0.867 150 R HN 0.640 nan 8.270 nan 0.000 0.465 151 H N -0.311 118.804 119.070 0.076 0.000 5.246 151 H HA 0.207 4.763 4.556 -0.000 0.000 0.117 151 H C -0.068 175.319 175.328 0.097 0.000 1.327 151 H CA -0.616 55.484 56.048 0.087 0.000 0.393 151 H CB 0.057 29.882 29.762 0.105 0.000 1.660 151 H HN -0.090 nan 8.280 nan 0.000 0.203 152 E N 1.820 122.196 120.200 0.294 0.000 2.349 152 E HA 0.237 4.587 4.350 -0.000 0.000 0.262 152 E C -2.474 174.253 176.600 0.213 0.000 1.088 152 E CA -1.797 54.690 56.400 0.146 0.000 0.899 152 E CB 0.276 29.983 29.700 0.011 0.000 1.044 152 E HN 0.185 nan 8.360 nan 0.000 0.420 153 P HA 0.033 nan 4.420 nan 0.000 0.268 153 P C -1.242 176.196 177.300 0.231 0.000 1.205 153 P CA 0.372 63.576 63.100 0.173 0.000 0.771 153 P CB 0.289 32.051 31.700 0.103 0.000 0.858 154 Y N 1.234 121.670 120.300 0.228 0.000 2.602 154 Y HA 0.674 5.224 4.550 -0.000 0.000 0.342 154 Y C 0.554 176.644 175.900 0.317 0.000 1.029 154 Y CA -0.685 57.587 58.100 0.286 0.000 1.080 154 Y CB 2.325 40.846 38.460 0.102 0.000 1.284 154 Y HN 0.204 nan 8.280 nan 0.000 0.485 155 R N 1.907 122.610 120.500 0.338 0.000 2.535 155 R HA 0.580 4.920 4.340 -0.000 0.000 0.274 155 R C -2.356 173.946 176.300 0.004 0.000 1.090 155 R CA -0.534 55.596 56.100 0.050 0.000 0.930 155 R CB 1.183 31.287 30.300 -0.327 0.000 1.223 155 R HN 0.753 nan 8.270 nan 0.000 0.441 156 L N 3.548 124.780 121.223 0.015 0.000 2.307 156 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 156 L C 0.124 176.959 176.870 -0.057 0.000 1.051 156 L CA -0.399 54.453 54.840 0.020 0.000 0.804 156 L CB 1.911 44.040 42.059 0.116 0.000 1.197 156 L HN 0.834 nan 8.230 nan 0.000 0.431 157 T N 0.319 114.816 114.554 -0.094 0.000 2.901 157 T HA 0.682 5.032 4.350 -0.000 0.000 0.293 157 T C -0.676 173.899 174.700 -0.208 0.000 1.084 157 T CA -1.021 60.993 62.100 -0.143 0.000 1.008 157 T CB 2.438 71.215 68.868 -0.153 0.000 1.170 157 T HN 0.577 nan 8.240 nan 0.000 0.509 158 R N 0.161 120.518 120.500 -0.238 0.000 2.604 158 R HA 0.390 4.730 4.340 -0.000 0.000 0.281 158 R C -1.765 174.444 176.300 -0.151 0.000 1.020 158 R CA -0.680 55.209 56.100 -0.352 0.000 0.899 158 R CB 1.497 31.442 30.300 -0.591 0.000 1.205 158 R HN 0.954 nan 8.270 nan 0.000 0.450 159 H N 3.354 122.284 119.070 -0.234 0.000 2.970 159 H HA 0.289 4.845 4.556 -0.000 0.000 0.315 159 H C 0.197 175.440 175.328 -0.142 0.000 0.992 159 H CA 0.747 56.702 56.048 -0.156 0.000 1.363 159 H CB 1.359 31.053 29.762 -0.115 0.000 1.532 159 H HN 0.994 nan 8.280 nan 0.000 0.514 160 G N 4.802 113.376 108.800 -0.377 0.000 2.556 160 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.283 160 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.283 160 G C 0.649 175.434 174.900 -0.192 0.000 1.177 160 G CA 0.434 45.373 45.100 -0.269 0.000 0.978 160 G HN 0.639 nan 8.290 nan 0.000 0.554 161 D N 1.382 121.709 120.400 -0.122 0.000 2.339 161 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 161 D C -0.044 176.232 176.300 -0.040 0.000 1.050 161 D CA 0.262 54.222 54.000 -0.066 0.000 0.856 161 D CB -0.077 40.720 40.800 -0.005 0.000 0.922 161 D HN 0.353 nan 8.370 nan 0.000 0.518 162 D N 0.351 120.697 120.400 -0.090 0.000 2.336 162 D HA 0.086 4.726 4.640 -0.000 0.000 0.249 162 D C 0.011 176.190 176.300 -0.202 0.000 1.213 162 D CA 0.212 54.163 54.000 -0.081 0.000 0.870 162 D CB 0.542 41.329 40.800 -0.022 0.000 1.076 162 D HN 0.162 nan 8.370 nan 0.000 0.483 163 H N 1.562 120.361 119.070 -0.452 0.000 2.481 163 H HA 0.368 4.924 4.556 -0.000 0.000 0.339 163 H C -0.135 174.947 175.328 -0.410 0.000 1.131 163 H CA -0.310 55.401 56.048 -0.562 0.000 1.301 163 H CB 1.354 30.444 29.762 -1.119 0.000 1.476 163 H HN 0.253 nan 8.280 nan 0.000 0.529 164 T N 3.467 117.943 114.554 -0.130 0.000 2.812 164 T HA 0.184 4.534 4.350 -0.000 0.000 0.282 164 T C -0.310 174.350 174.700 -0.067 0.000 0.990 164 T CA -0.686 61.371 62.100 -0.071 0.000 0.960 164 T CB 1.196 70.019 68.868 -0.074 0.000 0.948 164 T HN 0.183 nan 8.240 nan 0.000 0.438 165 L N 3.897 125.034 121.223 -0.144 0.000 2.276 165 L HA 0.792 5.132 4.340 -0.000 0.000 0.286 165 L C -0.223 176.486 176.870 -0.267 0.000 1.061 165 L CA -0.109 54.593 54.840 -0.230 0.000 0.807 165 L CB 0.284 42.013 42.059 -0.549 0.000 1.177 165 L HN 0.777 nan 8.230 nan 0.000 0.429 166 A N 4.257 127.008 122.820 -0.114 0.000 2.413 166 A HA 0.966 5.286 4.320 -0.000 0.000 0.307 166 A C -1.071 176.472 177.584 -0.068 0.000 1.087 166 A CA -0.177 51.825 52.037 -0.059 0.000 0.750 166 A CB 1.504 20.546 19.000 0.070 0.000 1.296 166 A HN 1.037 nan 8.150 nan 0.000 0.423 167 A N 0.634 123.272 122.820 -0.303 0.000 2.365 167 A HA 0.678 4.998 4.320 -0.000 0.000 0.318 167 A C -0.415 176.812 177.584 -0.595 0.000 1.091 167 A CA -0.526 51.032 52.037 -0.799 0.000 0.763 167 A CB 1.064 19.299 19.000 -1.274 0.000 1.248 167 A HN 0.840 nan 8.150 nan 0.000 0.442 168 Q N 1.920 121.089 119.800 -1.051 0.000 2.423 168 Q HA 0.442 4.782 4.340 -0.000 0.000 0.235 168 Q C -1.304 174.358 176.000 -0.563 0.000 1.100 168 Q CA -0.163 54.928 55.803 -1.185 0.000 0.908 168 Q CB 0.339 28.047 28.738 -1.717 0.000 1.312 168 Q HN 0.522 nan 8.270 nan 0.000 0.497 169 V N 5.923 125.634 119.914 -0.337 0.000 2.364 169 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 169 V C 0.218 176.247 176.094 -0.108 0.000 1.036 169 V CA -0.542 61.681 62.300 -0.127 0.000 0.880 169 V CB 0.897 32.745 31.823 0.041 0.000 0.991 169 V HN 0.915 nan 8.190 nan 0.000 0.460 170 R N 3.997 124.433 120.500 -0.107 0.000 3.158 170 R HA -0.244 4.096 4.340 -0.000 0.000 0.244 170 R C 1.213 177.436 176.300 -0.128 0.000 0.900 170 R CA 0.586 56.614 56.100 -0.121 0.000 0.618 170 R CB -1.890 28.324 30.300 -0.143 0.000 1.061 170 R HN 1.475 nan 8.270 nan 0.000 0.471 171 G N -0.700 107.994 108.800 -0.176 0.000 2.179 171 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 171 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 171 G C -0.059 174.727 174.900 -0.190 0.000 0.977 171 G CA 0.648 45.644 45.100 -0.174 0.000 0.641 171 G HN 0.529 nan 8.290 nan 0.000 0.533 172 E N -0.661 119.421 120.200 -0.196 0.000 2.165 172 E HA 0.392 4.742 4.350 -0.000 0.000 0.266 172 E C -0.625 175.877 176.600 -0.163 0.000 0.889 172 E CA -1.035 55.296 56.400 -0.114 0.000 0.756 172 E CB 0.935 30.621 29.700 -0.024 0.000 1.131 172 E HN 0.307 nan 8.360 nan 0.000 0.411 173 W N 2.809 124.093 121.300 -0.027 0.000 2.381 173 W HA 0.032 4.692 4.660 -0.000 0.000 0.321 173 W C 0.437 176.940 176.519 -0.026 0.000 1.407 173 W CA -0.039 57.275 57.345 -0.051 0.000 1.274 173 W CB 0.596 30.024 29.460 -0.054 0.000 1.310 173 W HN 0.144 nan 8.180 nan 0.000 0.551 174 Q N 4.976 124.890 119.800 0.189 0.000 2.320 174 Q HA 0.284 4.624 4.340 -0.000 0.000 0.268 174 Q C -2.328 173.717 176.000 0.075 0.000 1.023 174 Q CA -2.246 53.657 55.803 0.167 0.000 0.744 174 Q CB 1.684 30.564 28.738 0.237 0.000 1.246 174 Q HN 0.105 nan 8.270 nan 0.000 0.462 175 P HA 0.078 nan 4.420 nan 0.000 0.267 175 P C 0.333 177.605 177.300 -0.047 0.000 1.205 175 P CA 0.202 63.303 63.100 0.001 0.000 0.765 175 P CB 0.817 32.542 31.700 0.042 0.000 0.828 176 L N 2.958 124.028 121.223 -0.255 0.000 2.262 176 L HA 0.188 4.528 4.340 -0.000 0.000 0.197 176 L C 0.290 177.129 176.870 -0.052 0.000 1.073 176 L CA 0.689 55.304 54.840 -0.375 0.000 0.800 176 L CB -0.295 41.261 42.059 -0.839 0.000 0.987 176 L HN 0.435 nan 8.230 nan 0.000 0.470 177 Y N -2.185 118.052 120.300 -0.106 0.000 2.677 177 Y HA 0.558 5.107 4.550 -0.000 0.000 0.334 177 Y C -0.575 175.400 175.900 0.125 0.000 1.196 177 Y CA -1.671 56.450 58.100 0.034 0.000 1.059 177 Y CB 0.557 39.028 38.460 0.019 0.000 1.315 177 Y HN -0.075 nan 8.280 nan 0.000 0.455 178 T N 0.230 115.020 114.554 0.394 0.000 2.940 178 T HA 0.866 5.216 4.350 -0.000 0.000 0.288 178 T C -0.982 173.998 174.700 0.468 0.000 1.033 178 T CA -0.553 61.727 62.100 0.300 0.000 1.033 178 T CB 1.723 70.677 68.868 0.143 0.000 1.079 178 T HN 1.196 nan 8.240 nan 0.000 0.496 179 F N -1.494 118.571 119.950 0.192 0.000 2.719 179 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 179 F C -0.539 175.332 175.800 0.118 0.000 1.138 179 F CA -1.047 57.032 58.000 0.133 0.000 0.943 179 F CB 1.061 40.128 39.000 0.112 0.000 1.304 179 F HN 0.878 nan 8.300 nan 0.000 0.445 180 T N -2.480 112.186 114.554 0.186 0.000 2.952 180 T HA 0.478 4.828 4.350 -0.000 0.000 0.286 180 T C 0.517 175.322 174.700 0.174 0.000 1.024 180 T CA -0.003 62.156 62.100 0.098 0.000 1.029 180 T CB 1.425 70.342 68.868 0.082 0.000 1.094 180 T HN 1.060 nan 8.240 nan 0.000 0.515 181 T N -2.101 112.502 114.554 0.081 0.000 3.188 181 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 181 T C 0.411 175.143 174.700 0.054 0.000 1.077 181 T CA -0.386 61.757 62.100 0.070 0.000 0.967 181 T CB -0.467 68.408 68.868 0.011 0.000 1.006 181 T HN 0.799 nan 8.240 nan 0.000 0.552 182 E N 2.966 123.200 120.200 0.057 0.000 2.328 182 E HA 0.162 4.512 4.350 -0.000 0.000 0.265 182 E C -2.465 174.152 176.600 0.029 0.000 1.057 182 E CA -2.181 54.242 56.400 0.038 0.000 0.916 182 E CB 0.474 30.197 29.700 0.038 0.000 0.993 182 E HN 0.213 nan 8.360 nan 0.000 0.446 183 P HA 0.053 nan 4.420 nan 0.000 0.268 183 P C -1.038 176.267 177.300 0.008 0.000 1.204 183 P CA -0.002 63.102 63.100 0.005 0.000 0.768 183 P CB 0.561 32.263 31.700 0.003 0.000 0.842 184 R N 3.803 124.304 120.500 0.002 0.000 2.460 184 R HA 0.488 4.828 4.340 -0.000 0.000 0.303 184 R C -2.221 174.085 176.300 0.010 0.000 0.968 184 R CA -2.230 53.877 56.100 0.011 0.000 0.889 184 R CB 0.159 30.470 30.300 0.017 0.000 1.123 184 R HN 0.403 nan 8.270 nan 0.000 0.455 185 P HA 0.220 nan 4.420 nan 0.000 0.274 185 P C 0.391 177.707 177.300 0.027 0.000 1.237 185 P CA -0.482 62.630 63.100 0.021 0.000 0.793 185 P CB 1.184 32.897 31.700 0.020 0.000 0.977 186 R N 0.959 121.480 120.500 0.036 0.000 2.103 186 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 186 R C 2.059 178.383 176.300 0.040 0.000 1.142 186 R CA 1.413 57.543 56.100 0.049 0.000 0.960 186 R CB -0.689 29.660 30.300 0.081 0.000 0.858 186 R HN 0.369 nan 8.270 nan 0.000 0.439 187 I N 1.571 122.159 120.570 0.029 0.000 2.264 187 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 187 I C 1.020 177.146 176.117 0.015 0.000 1.111 187 I CA 1.798 63.108 61.300 0.016 0.000 1.382 187 I CB -0.264 37.740 38.000 0.007 0.000 1.060 187 I HN 0.196 nan 8.210 nan 0.000 0.418 188 D N -0.096 120.318 120.400 0.023 0.000 2.183 188 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 188 D C 2.297 178.620 176.300 0.039 0.000 0.969 188 D CA 1.160 55.178 54.000 0.029 0.000 0.842 188 D CB -0.201 40.619 40.800 0.033 0.000 0.957 188 D HN 0.359 nan 8.370 nan 0.000 0.484 189 L N 0.561 121.811 121.223 0.046 0.000 2.093 189 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 189 L C 2.198 178.996 176.870 -0.121 0.000 1.085 189 L CA 1.047 55.922 54.840 0.058 0.000 0.755 189 L CB -0.349 41.786 42.059 0.127 0.000 0.904 189 L HN -0.006 nan 8.230 nan 0.000 0.435 190 E N -0.249 119.921 120.200 -0.049 0.000 2.150 190 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 190 E C 2.298 178.901 176.600 0.005 0.000 0.985 190 E CA 0.962 57.336 56.400 -0.043 0.000 0.814 190 E CB 0.024 29.730 29.700 0.010 0.000 0.752 190 E HN 0.253 nan 8.360 nan 0.000 0.466 191 V N 0.689 120.616 119.914 0.021 0.000 2.358 191 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 191 V C 2.299 178.472 176.094 0.132 0.000 1.047 191 V CA 1.973 64.326 62.300 0.088 0.000 1.035 191 V CB -0.831 31.023 31.823 0.051 0.000 0.658 191 V HN 0.404 nan 8.190 nan 0.000 0.452 192 G N -1.201 107.614 108.800 0.026 0.000 2.421 192 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 192 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 192 G C 1.939 176.806 174.900 -0.056 0.000 1.171 192 G CA 1.231 46.365 45.100 0.057 0.000 0.775 192 G HN 0.477 nan 8.290 nan 0.000 0.543 193 S N -0.892 114.476 115.700 -0.554 0.000 2.382 193 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 193 S C 1.871 176.517 174.600 0.077 0.000 1.027 193 S CA 1.372 59.292 58.200 -0.466 0.000 0.991 193 S CB -0.443 62.402 63.200 -0.592 0.000 0.823 193 S HN 0.583 nan 8.310 nan 0.000 0.469 194 W N 0.770 122.060 121.300 -0.016 0.000 2.335 194 W HA -0.259 4.401 4.660 -0.000 0.000 0.311 194 W C 1.978 178.597 176.519 0.167 0.000 1.213 194 W CA 1.698 59.086 57.345 0.072 0.000 1.274 194 W CB -0.850 28.646 29.460 0.061 0.000 1.148 194 W HN 0.492 nan 8.180 nan 0.000 0.498 195 Y N 1.207 121.596 120.300 0.147 0.000 2.097 195 Y HA -0.277 4.273 4.550 -0.000 0.000 0.282 195 Y C 2.500 178.463 175.900 0.105 0.000 1.152 195 Y CA 2.948 61.118 58.100 0.117 0.000 1.136 195 Y CB -0.882 37.679 38.460 0.169 0.000 0.975 195 Y HN -0.236 nan 8.280 nan 0.000 0.498 196 V N -0.093 119.982 119.914 0.269 0.000 2.515 196 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 196 V C 2.268 178.518 176.094 0.259 0.000 1.058 196 V CA 2.031 64.509 62.300 0.295 0.000 1.064 196 V CB -0.945 31.136 31.823 0.429 0.000 0.675 196 V HN 0.631 nan 8.190 nan 0.000 0.461 197 S N -0.696 115.085 115.700 0.136 0.000 2.535 197 S HA -0.019 4.451 4.470 -0.000 0.000 0.214 197 S C 1.522 175.988 174.600 -0.223 0.000 0.980 197 S CA 0.680 58.878 58.200 -0.003 0.000 0.907 197 S CB 0.166 63.324 63.200 -0.070 0.000 0.790 197 S HN 0.709 nan 8.310 nan 0.000 0.510 198 T N -2.988 111.357 114.554 -0.347 0.000 2.993 198 T HA 0.228 4.578 4.350 -0.000 0.000 0.260 198 T C 0.359 174.883 174.700 -0.293 0.000 0.939 198 T CA -0.327 61.504 62.100 -0.448 0.000 0.886 198 T CB -0.547 67.772 68.868 -0.916 0.000 1.209 198 T HN 0.448 nan 8.240 nan 0.000 0.518 199 H N 4.284 123.141 119.070 -0.355 0.000 2.929 199 H HA 0.182 4.738 4.556 -0.000 0.000 0.317 199 H C -1.620 173.584 175.328 -0.207 0.000 1.031 199 H CA -1.219 54.633 56.048 -0.326 0.000 1.466 199 H CB 1.738 31.118 29.762 -0.636 0.000 1.482 199 H HN 0.083 nan 8.280 nan 0.000 0.561 200 P HA -0.055 nan 4.420 nan 0.000 0.225 200 P C 1.086 178.393 177.300 0.011 0.000 1.148 200 P CA 1.129 64.143 63.100 -0.143 0.000 0.779 200 P CB 0.095 31.680 31.700 -0.193 0.000 0.780 201 G N -0.520 108.427 108.800 0.244 0.000 3.042 201 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.212 201 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.212 201 G C 0.526 175.481 174.900 0.091 0.000 1.166 201 G CA 0.034 45.245 45.100 0.185 0.000 0.767 201 G HN 0.336 nan 8.290 nan 0.000 0.546 202 S N -0.204 115.543 115.700 0.079 0.000 2.549 202 S HA 0.010 4.480 4.470 -0.000 0.000 0.283 202 S C 1.478 176.085 174.600 0.011 0.000 1.320 202 S CA -0.373 57.845 58.200 0.031 0.000 1.058 202 S CB 0.280 63.513 63.200 0.056 0.000 0.882 202 S HN 0.459 nan 8.310 nan 0.000 0.498 203 H N 3.817 122.779 119.070 -0.180 0.000 2.426 203 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 203 H C 0.553 175.613 175.328 -0.447 0.000 1.107 203 H CA 2.058 57.866 56.048 -0.400 0.000 1.298 203 H CB -0.011 29.342 29.762 -0.682 0.000 1.377 203 H HN 0.816 nan 8.280 nan 0.000 0.519 204 F N -0.771 119.237 119.950 0.096 0.000 2.765 204 F HA 0.052 4.579 4.527 -0.000 0.000 0.302 204 F C 1.876 177.680 175.800 0.006 0.000 1.111 204 F CA -0.236 57.815 58.000 0.084 0.000 1.359 204 F CB 0.631 39.807 39.000 0.293 0.000 1.097 204 F HN -0.030 nan 8.300 nan 0.000 0.577 205 V N -1.228 118.725 119.914 0.066 0.000 3.212 205 V HA -0.099 4.021 4.120 -0.000 0.000 0.244 205 V C 2.192 178.258 176.094 -0.046 0.000 1.151 205 V CA 1.629 63.929 62.300 0.000 0.000 1.119 205 V CB -0.128 31.682 31.823 -0.021 0.000 0.838 205 V HN 0.401 nan 8.190 nan 0.000 0.470 206 T N -2.111 112.396 114.554 -0.079 0.000 3.088 206 T HA 0.415 4.765 4.350 -0.000 0.000 0.259 206 T C 0.759 175.393 174.700 -0.110 0.000 1.122 206 T CA 0.812 62.860 62.100 -0.086 0.000 1.095 206 T CB 0.337 69.158 68.868 -0.078 0.000 0.930 206 T HN 0.574 nan 8.240 nan 0.000 0.508 207 G N 0.436 109.146 108.800 -0.150 0.000 2.619 207 G HA2 0.538 4.498 3.960 -0.000 0.000 0.305 207 G HA3 0.538 4.498 3.960 -0.000 0.000 0.305 207 G C -2.258 172.577 174.900 -0.108 0.000 1.330 207 G CA -0.966 44.049 45.100 -0.141 0.000 0.789 207 G HN 0.368 nan 8.290 nan 0.000 0.487 208 L N 0.412 121.593 121.223 -0.070 0.000 2.313 208 L HA 0.828 5.167 4.340 -0.000 0.000 0.283 208 L C -0.430 176.451 176.870 0.018 0.000 1.013 208 L CA -0.136 54.698 54.840 -0.010 0.000 0.816 208 L CB 1.990 44.047 42.059 -0.005 0.000 1.236 208 L HN 0.467 nan 8.230 nan 0.000 0.419 209 T N 4.676 119.302 114.554 0.121 0.000 2.840 209 T HA 0.704 5.054 4.350 -0.000 0.000 0.287 209 T C -1.057 173.774 174.700 0.217 0.000 0.991 209 T CA -0.395 61.824 62.100 0.198 0.000 0.964 209 T CB 1.449 70.562 68.868 0.409 0.000 0.954 209 T HN 0.368 nan 8.240 nan 0.000 0.438 210 V N 2.066 122.001 119.914 0.035 0.000 2.709 210 V HA 0.966 5.086 4.120 -0.000 0.000 0.308 210 V C -0.426 175.524 176.094 -0.239 0.000 1.062 210 V CA -0.805 61.384 62.300 -0.185 0.000 0.901 210 V CB 1.778 33.229 31.823 -0.619 0.000 1.003 210 V HN 1.110 nan 8.190 nan 0.000 0.425 211 A N 3.178 125.946 122.820 -0.088 0.000 2.587 211 A HA 0.983 5.303 4.320 -0.000 0.000 0.293 211 A C -1.592 176.184 177.584 0.319 0.000 1.087 211 A CA -0.671 51.448 52.037 0.136 0.000 0.692 211 A CB 2.305 21.335 19.000 0.051 0.000 1.291 211 A HN 1.230 nan 8.150 nan 0.000 0.407 212 V N 0.444 120.640 119.914 0.470 0.000 3.178 212 V HA 0.701 4.820 4.120 -0.000 0.000 0.302 212 V C -1.630 174.669 176.094 0.342 0.000 1.262 212 V CA -0.393 62.130 62.300 0.373 0.000 1.030 212 V CB 2.427 34.476 31.823 0.377 0.000 1.074 212 V HN 1.120 nan 8.190 nan 0.000 0.438 213 V N 3.686 123.742 119.914 0.236 0.000 2.525 213 V HA 0.638 4.758 4.120 -0.000 0.000 0.299 213 V C 0.187 176.407 176.094 0.209 0.000 1.034 213 V CA -0.012 62.403 62.300 0.193 0.000 0.863 213 V CB 1.835 33.669 31.823 0.018 0.000 0.999 213 V HN 1.094 nan 8.190 nan 0.000 0.423 214 T N -0.565 114.160 114.554 0.284 0.000 2.910 214 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 214 T C 0.673 175.563 174.700 0.316 0.000 0.989 214 T CA -0.541 61.713 62.100 0.257 0.000 0.968 214 T CB 1.373 70.398 68.868 0.261 0.000 1.135 214 T HN 0.439 nan 8.240 nan 0.000 0.562 215 D N 0.260 120.792 120.400 0.219 0.000 2.182 215 D HA -0.065 4.575 4.640 -0.000 0.000 0.201 215 D C 1.270 177.638 176.300 0.114 0.000 0.986 215 D CA 1.244 55.330 54.000 0.142 0.000 0.847 215 D CB -0.100 40.737 40.800 0.061 0.000 0.942 215 D HN 0.576 nan 8.370 nan 0.000 0.467 216 D N -0.769 119.728 120.400 0.162 0.000 2.392 216 D HA 0.300 4.940 4.640 -0.000 0.000 0.206 216 D C 0.401 176.788 176.300 0.145 0.000 1.046 216 D CA 0.310 54.380 54.000 0.117 0.000 0.865 216 D CB 0.875 41.730 40.800 0.091 0.000 0.969 216 D HN 0.095 nan 8.370 nan 0.000 0.509 217 A N 0.204 123.141 122.820 0.195 0.000 2.594 217 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 217 A C -1.029 176.556 177.584 0.002 0.000 1.071 217 A CA -0.757 51.294 52.037 0.024 0.000 0.685 217 A CB 1.602 20.466 19.000 -0.226 0.000 1.285 217 A HN -0.107 nan 8.150 nan 0.000 0.405 218 R N 0.356 120.784 120.500 -0.119 0.000 2.393 218 R HA 0.574 4.914 4.340 -0.000 0.000 0.310 218 R C -1.797 174.372 176.300 -0.220 0.000 0.968 218 R CA -0.244 55.813 56.100 -0.070 0.000 0.867 218 R CB 1.345 31.617 30.300 -0.047 0.000 1.124 218 R HN 0.657 nan 8.270 nan 0.000 0.450 219 Y N 1.175 121.540 120.300 0.108 0.000 2.341 219 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 219 Y C -0.104 175.909 175.900 0.189 0.000 0.965 219 Y CA -0.918 57.287 58.100 0.174 0.000 1.108 219 Y CB 1.917 40.527 38.460 0.251 0.000 1.180 219 Y HN 0.524 nan 8.280 nan 0.000 0.458 220 N N 2.977 121.835 118.700 0.263 0.000 2.480 220 N HA 0.385 5.125 4.740 -0.000 0.000 0.289 220 N C -2.315 173.302 175.510 0.179 0.000 1.073 220 N CA -0.527 52.621 53.050 0.163 0.000 0.885 220 N CB 1.172 39.675 38.487 0.026 0.000 1.421 220 N HN 0.582 nan 8.380 nan 0.000 0.503 221 L N 2.831 124.159 121.223 0.175 0.000 2.282 221 L HA 0.683 5.023 4.340 -0.000 0.000 0.288 221 L C -0.622 176.306 176.870 0.097 0.000 1.033 221 L CA -0.461 54.487 54.840 0.179 0.000 0.807 221 L CB 0.771 42.949 42.059 0.198 0.000 1.209 221 L HN 0.586 nan 8.230 nan 0.000 0.423 222 R N 4.231 124.786 120.500 0.090 0.000 2.409 222 R HA 0.722 5.062 4.340 -0.000 0.000 0.313 222 R C 0.478 176.815 176.300 0.062 0.000 0.953 222 R CA 0.336 56.464 56.100 0.047 0.000 0.849 222 R CB 1.009 31.321 30.300 0.020 0.000 1.171 222 R HN 0.969 nan 8.270 nan 0.000 0.458 223 G N 4.901 113.730 108.800 0.047 0.000 2.629 223 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.313 223 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.313 223 G C 0.533 175.517 174.900 0.140 0.000 1.217 223 G CA 0.689 45.827 45.100 0.063 0.000 0.994 223 G HN 0.775 nan 8.290 nan 0.000 0.549 224 R N 0.940 121.535 120.500 0.159 0.000 2.299 224 R HA 0.187 4.527 4.340 -0.000 0.000 0.197 224 R C 0.211 176.681 176.300 0.283 0.000 0.971 224 R CA 0.798 57.054 56.100 0.261 0.000 1.030 224 R CB -0.106 30.310 30.300 0.194 0.000 0.932 224 R HN 0.354 nan 8.270 nan 0.000 0.477 225 N N 1.781 120.612 118.700 0.218 0.000 2.469 225 N HA 0.142 4.882 4.740 -0.000 0.000 0.253 225 N C -1.552 174.082 175.510 0.207 0.000 0.970 225 N CA -0.531 52.652 53.050 0.221 0.000 0.940 225 N CB 2.039 40.623 38.487 0.161 0.000 1.128 225 N HN 0.064 nan 8.380 nan 0.000 0.503 226 L N 2.423 123.764 121.223 0.197 0.000 2.265 226 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 226 L C -0.272 176.721 176.870 0.205 0.000 1.033 226 L CA -0.656 54.324 54.840 0.234 0.000 0.814 226 L CB 0.715 42.938 42.059 0.275 0.000 1.203 226 L HN 0.515 nan 8.230 nan 0.000 0.423 227 A N 5.166 128.078 122.820 0.154 0.000 2.301 227 A HA 0.778 5.098 4.320 -0.000 0.000 0.312 227 A C -1.005 176.615 177.584 0.060 0.000 1.182 227 A CA -0.520 51.573 52.037 0.093 0.000 0.826 227 A CB 1.087 20.087 19.000 0.001 0.000 1.134 227 A HN 0.562 nan 8.150 nan 0.000 0.501 228 V N 3.229 123.173 119.914 0.049 0.000 2.531 228 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 228 V C -0.534 175.619 176.094 0.098 0.000 1.034 228 V CA -0.453 61.794 62.300 -0.089 0.000 0.865 228 V CB 1.386 33.114 31.823 -0.159 0.000 0.995 228 V HN 0.969 nan 8.190 nan 0.000 0.424 229 H N 5.383 124.366 119.070 -0.144 0.000 2.511 229 H HA 0.694 5.250 4.556 -0.000 0.000 0.328 229 H C -0.071 175.205 175.328 -0.087 0.000 1.044 229 H CA -0.788 55.214 56.048 -0.077 0.000 1.212 229 H CB 1.727 31.473 29.762 -0.027 0.000 1.428 229 H HN 0.730 nan 8.280 nan 0.000 0.483 230 R N 0.990 121.508 120.500 0.031 0.000 2.885 230 R HA 0.397 4.737 4.340 -0.000 0.000 0.260 230 R C -0.807 175.493 176.300 0.001 0.000 1.107 230 R CA -1.027 55.082 56.100 0.015 0.000 0.978 230 R CB 1.171 31.465 30.300 -0.010 0.000 1.227 230 R HN 0.391 nan 8.270 nan 0.000 0.473 231 S N -0.511 115.193 115.700 0.007 0.000 2.509 231 S HA 0.328 4.798 4.470 -0.000 0.000 0.287 231 S C 1.116 175.705 174.600 -0.018 0.000 1.248 231 S CA 1.150 59.346 58.200 -0.006 0.000 1.089 231 S CB -0.487 62.712 63.200 -0.003 0.000 0.900 231 S HN 1.061 nan 8.310 nan 0.000 0.496 232 G N 2.893 111.675 108.800 -0.031 0.000 2.199 232 G HA2 0.017 3.977 3.960 -0.000 0.000 0.254 232 G HA3 0.017 3.977 3.960 -0.000 0.000 0.254 232 G C 0.111 174.987 174.900 -0.040 0.000 0.982 232 G CA -0.106 44.974 45.100 -0.033 0.000 0.632 232 G HN 1.693 nan 8.290 nan 0.000 0.529 233 A N -0.973 121.818 122.820 -0.047 0.000 2.594 233 A HA 0.962 5.282 4.320 -0.000 0.000 0.295 233 A C -0.138 177.407 177.584 -0.065 0.000 1.071 233 A CA 0.669 52.678 52.037 -0.047 0.000 0.685 233 A CB 1.162 20.147 19.000 -0.024 0.000 1.285 233 A HN 1.797 nan 8.150 nan 0.000 0.405 234 T N -0.844 113.673 114.554 -0.061 0.000 2.918 234 T HA 0.807 5.157 4.350 -0.000 0.000 0.286 234 T C -0.607 174.109 174.700 0.027 0.000 1.026 234 T CA -0.598 61.487 62.100 -0.025 0.000 1.031 234 T CB 1.545 70.376 68.868 -0.061 0.000 1.046 234 T HN 0.633 nan 8.240 nan 0.000 0.479 235 E N 0.600 120.841 120.200 0.069 0.000 2.288 235 E HA 0.401 4.751 4.350 -0.000 0.000 0.268 235 E C -1.470 175.209 176.600 0.132 0.000 0.885 235 E CA -0.957 55.483 56.400 0.068 0.000 0.767 235 E CB 1.796 31.519 29.700 0.039 0.000 1.220 235 E HN 0.786 nan 8.360 nan 0.000 0.427 236 H N 2.344 121.407 119.070 -0.011 0.000 2.800 236 H HA 0.408 4.964 4.556 -0.000 0.000 0.322 236 H C -1.536 173.748 175.328 -0.073 0.000 0.979 236 H CA -0.644 55.387 56.048 -0.027 0.000 1.277 236 H CB 0.242 29.991 29.762 -0.022 0.000 1.484 236 H HN 0.440 nan 8.280 nan 0.000 0.512 237 I N 5.432 125.915 120.570 -0.145 0.000 2.336 237 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 237 I C 0.236 176.023 176.117 -0.551 0.000 0.991 237 I CA -0.640 60.417 61.300 -0.405 0.000 1.227 237 I CB 1.133 38.901 38.000 -0.387 0.000 1.366 237 I HN 0.417 nan 8.210 nan 0.000 0.466 238 R N 7.021 127.166 120.500 -0.593 0.000 2.246 238 R HA 0.441 4.781 4.340 -0.000 0.000 0.332 238 R C -1.248 174.868 176.300 -0.307 0.000 0.974 238 R CA -0.547 55.331 56.100 -0.371 0.000 0.837 238 R CB 0.755 30.890 30.300 -0.276 0.000 1.145 238 R HN 0.386 nan 8.270 nan 0.000 0.467 239 F N 2.753 122.716 119.950 0.022 0.000 2.429 239 F HA 0.047 4.574 4.527 -0.000 0.000 0.348 239 F C 1.474 177.285 175.800 0.018 0.000 1.109 239 F CA -0.414 57.601 58.000 0.025 0.000 1.232 239 F CB 0.984 40.011 39.000 0.045 0.000 1.157 239 F HN 0.558 nan 8.300 nan 0.000 0.564 240 D N 0.377 120.909 120.400 0.220 0.000 2.117 240 D HA -0.073 4.566 4.640 -0.000 0.000 0.198 240 D C 0.736 177.098 176.300 0.102 0.000 0.982 240 D CA 1.418 55.488 54.000 0.117 0.000 0.828 240 D CB 0.114 40.966 40.800 0.087 0.000 0.967 240 D HN 0.460 nan 8.370 nan 0.000 0.464 241 S N -2.288 113.478 115.700 0.110 0.000 2.672 241 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 241 S C 0.758 175.384 174.600 0.043 0.000 1.171 241 S CA -0.216 58.023 58.200 0.064 0.000 0.817 241 S CB 1.319 64.543 63.200 0.039 0.000 1.150 241 S HN -0.037 nan 8.310 nan 0.000 0.478 242 A N 0.736 123.567 122.820 0.018 0.000 1.978 242 A HA 0.226 4.546 4.320 -0.000 0.000 0.220 242 A C 2.310 179.870 177.584 -0.041 0.000 1.170 242 A CA 2.228 54.259 52.037 -0.010 0.000 0.636 242 A CB -1.685 17.310 19.000 -0.009 0.000 0.810 242 A HN 1.591 nan 8.150 nan 0.000 0.448 243 A N -0.807 121.996 122.820 -0.029 0.000 1.883 243 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 243 A C 2.094 179.626 177.584 -0.086 0.000 1.186 243 A CA 2.007 54.019 52.037 -0.042 0.000 0.624 243 A CB -0.505 18.483 19.000 -0.020 0.000 0.822 243 A HN 0.533 nan 8.150 nan 0.000 0.444 244 Q N -0.609 119.132 119.800 -0.098 0.000 2.172 244 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 244 Q C 2.050 177.720 176.000 -0.550 0.000 0.964 244 Q CA 1.361 57.034 55.803 -0.217 0.000 0.855 244 Q CB -0.443 28.269 28.738 -0.044 0.000 0.918 244 Q HN 0.453 nan 8.270 nan 0.000 0.444 245 V N 0.142 119.794 119.914 -0.437 0.000 2.343 245 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 245 V C 1.868 177.810 176.094 -0.252 0.000 1.051 245 V CA 1.315 63.353 62.300 -0.436 0.000 1.036 245 V CB -0.452 31.287 31.823 -0.140 0.000 0.654 245 V HN 0.271 nan 8.190 nan 0.000 0.451 246 L N 0.415 121.546 121.223 -0.154 0.000 2.083 246 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 246 L C 2.200 179.015 176.870 -0.092 0.000 1.083 246 L CA 2.254 57.039 54.840 -0.092 0.000 0.752 246 L CB -0.894 41.128 42.059 -0.063 0.000 0.899 246 L HN 0.468 nan 8.230 nan 0.000 0.433 247 D N -0.676 119.645 120.400 -0.132 0.000 2.104 247 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 247 D C 2.179 178.418 176.300 -0.103 0.000 0.994 247 D CA 1.425 55.360 54.000 -0.108 0.000 0.830 247 D CB 0.074 40.804 40.800 -0.116 0.000 0.959 247 D HN 0.266 nan 8.370 nan 0.000 0.452 248 A N 0.072 122.780 122.820 -0.186 0.000 1.898 248 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 248 A C 2.457 180.122 177.584 0.134 0.000 1.181 248 A CA 1.245 53.236 52.037 -0.077 0.000 0.620 248 A CB -0.851 18.049 19.000 -0.166 0.000 0.819 248 A HN 0.399 nan 8.150 nan 0.000 0.442 249 I N -0.406 120.237 120.570 0.122 0.000 2.151 249 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 249 I C 2.333 178.528 176.117 0.131 0.000 1.080 249 I CA 1.540 62.941 61.300 0.170 0.000 1.339 249 I CB -0.287 37.734 38.000 0.034 0.000 1.039 249 I HN 0.183 nan 8.210 nan 0.000 0.409 250 V N 0.609 120.551 119.914 0.046 0.000 2.346 250 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 250 V C 1.647 177.750 176.094 0.014 0.000 1.037 250 V CA 2.235 64.549 62.300 0.023 0.000 1.029 250 V CB -0.755 31.066 31.823 -0.004 0.000 0.663 250 V HN 0.446 nan 8.190 nan 0.000 0.454 251 N N -0.961 117.735 118.700 -0.007 0.000 2.415 251 N HA 0.084 4.824 4.740 -0.000 0.000 0.174 251 N C 1.949 177.419 175.510 -0.066 0.000 1.048 251 N CA 0.226 53.258 53.050 -0.031 0.000 0.895 251 N CB 0.185 38.652 38.487 -0.034 0.000 1.036 251 N HN 0.312 nan 8.380 nan 0.000 0.449 252 R N -0.455 119.984 120.500 -0.101 0.000 2.103 252 R HA 0.216 4.556 4.340 -0.000 0.000 0.212 252 R C 0.846 176.932 176.300 -0.356 0.000 1.107 252 R CA 0.636 56.577 56.100 -0.266 0.000 1.025 252 R CB 0.021 30.098 30.300 -0.371 0.000 0.929 252 R HN 0.141 nan 8.270 nan 0.000 0.456 253 F N -0.006 119.911 119.950 -0.056 0.000 2.743 253 F HA 0.224 4.751 4.527 -0.000 0.000 0.297 253 F C 1.362 177.145 175.800 -0.029 0.000 1.131 253 F CA 0.637 58.613 58.000 -0.039 0.000 1.426 253 F CB 0.599 39.597 39.000 -0.003 0.000 1.116 253 F HN 0.234 nan 8.300 nan 0.000 0.583 254 G N 1.706 110.567 108.800 0.101 0.000 2.176 254 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 254 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 254 G C 0.086 175.016 174.900 0.051 0.000 1.024 254 G CA -0.166 44.963 45.100 0.049 0.000 0.755 254 G HN 0.328 nan 8.290 nan 0.000 0.507 255 I N 0.774 121.384 120.570 0.067 0.000 2.342 255 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 255 I C 0.104 176.228 176.117 0.010 0.000 1.010 255 I CA -0.660 60.659 61.300 0.033 0.000 1.308 255 I CB 1.143 39.160 38.000 0.029 0.000 1.400 255 I HN 0.019 nan 8.210 nan 0.000 0.488 256 D N 7.116 127.515 120.400 -0.003 0.000 2.325 256 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 256 D C 0.498 176.790 176.300 -0.015 0.000 1.196 256 D CA 0.023 54.018 54.000 -0.009 0.000 0.866 256 D CB 1.180 41.974 40.800 -0.010 0.000 1.101 256 D HN 0.437 nan 8.370 nan 0.000 0.476 257 L N 3.229 124.443 121.223 -0.015 0.000 2.611 257 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 257 L C 2.303 179.161 176.870 -0.019 0.000 1.137 257 L CA -0.090 54.738 54.840 -0.020 0.000 0.901 257 L CB 0.236 42.283 42.059 -0.020 0.000 1.098 257 L HN 0.484 nan 8.230 nan 0.000 0.456 258 G N 1.236 110.027 108.800 -0.016 0.000 2.469 258 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 258 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 258 G C 1.201 176.092 174.900 -0.015 0.000 1.150 258 G CA 1.171 46.263 45.100 -0.014 0.000 0.763 258 G HN 0.594 nan 8.290 nan 0.000 0.561 259 D N 0.389 120.778 120.400 -0.018 0.000 2.371 259 D HA -0.034 4.606 4.640 -0.000 0.000 0.221 259 D C 1.905 178.192 176.300 -0.022 0.000 0.986 259 D CA 0.254 54.243 54.000 -0.019 0.000 0.899 259 D CB -0.379 40.409 40.800 -0.020 0.000 0.902 259 D HN 0.408 nan 8.370 nan 0.000 0.530 260 L N 0.016 121.224 121.223 -0.024 0.000 2.667 260 L HA 0.378 4.717 4.340 -0.000 0.000 0.232 260 L C 0.906 177.763 176.870 -0.021 0.000 1.138 260 L CA -0.493 54.331 54.840 -0.026 0.000 0.921 260 L CB 0.024 42.064 42.059 -0.032 0.000 1.180 260 L HN -0.045 nan 8.230 nan 0.000 0.487 261 A N 0.402 123.211 122.820 -0.018 0.000 2.567 261 A HA 0.360 4.680 4.320 -0.000 0.000 0.240 261 A C 1.435 179.011 177.584 -0.014 0.000 1.053 261 A CA 0.936 52.964 52.037 -0.015 0.000 0.755 261 A CB -0.288 18.705 19.000 -0.013 0.000 0.978 261 A HN 0.633 nan 8.150 nan 0.000 0.507 262 G N 2.186 110.977 108.800 -0.014 0.000 2.157 262 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 262 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 262 G C 0.660 175.552 174.900 -0.014 0.000 0.982 262 G CA 0.523 45.615 45.100 -0.013 0.000 0.650 262 G HN 0.843 nan 8.290 nan 0.000 0.527 263 R N 0.077 120.567 120.500 -0.017 0.000 2.509 263 R HA 0.211 4.551 4.340 -0.000 0.000 0.300 263 R C 0.463 176.751 176.300 -0.020 0.000 0.985 263 R CA 0.045 56.133 56.100 -0.019 0.000 1.092 263 R CB 0.324 30.610 30.300 -0.023 0.000 1.237 263 R HN 0.224 nan 8.270 nan 0.000 0.546 264 D N 1.270 121.660 120.400 -0.018 0.000 2.890 264 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 264 D C 0.891 177.179 176.300 -0.020 0.000 1.207 264 D CA 0.191 54.180 54.000 -0.017 0.000 0.764 264 D CB -0.462 40.329 40.800 -0.015 0.000 0.948 264 D HN -0.020 nan 8.370 nan 0.000 0.404 265 V N 1.388 121.289 119.914 -0.023 0.000 2.332 265 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 265 V C 2.615 178.695 176.094 -0.024 0.000 1.055 265 V CA 2.492 64.776 62.300 -0.026 0.000 1.038 265 V CB -0.419 31.387 31.823 -0.028 0.000 0.651 265 V HN 0.538 nan 8.190 nan 0.000 0.450 266 Q N -0.218 119.569 119.800 -0.022 0.000 2.084 266 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 266 Q C 2.278 178.269 176.000 -0.016 0.000 0.978 266 Q CA 1.928 57.719 55.803 -0.020 0.000 0.844 266 Q CB -0.282 28.444 28.738 -0.019 0.000 0.898 266 Q HN 0.652 nan 8.270 nan 0.000 0.426 267 A N 0.562 123.374 122.820 -0.015 0.000 1.930 267 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 267 A C 2.021 179.596 177.584 -0.014 0.000 1.175 267 A CA 1.555 53.584 52.037 -0.012 0.000 0.627 267 A CB -0.475 18.517 19.000 -0.012 0.000 0.815 267 A HN 0.265 nan 8.150 nan 0.000 0.443 268 R N -0.049 120.440 120.500 -0.018 0.000 2.075 268 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 268 R C 1.797 178.086 176.300 -0.019 0.000 1.126 268 R CA 1.995 58.083 56.100 -0.021 0.000 0.963 268 R CB -1.162 29.122 30.300 -0.026 0.000 0.858 268 R HN 0.234 nan 8.270 nan 0.000 0.435 269 V N 1.099 121.002 119.914 -0.018 0.000 2.343 269 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 269 V C 2.364 178.455 176.094 -0.005 0.000 1.051 269 V CA 1.898 64.190 62.300 -0.014 0.000 1.036 269 V CB -1.021 30.791 31.823 -0.017 0.000 0.654 269 V HN 0.530 nan 8.190 nan 0.000 0.451 270 A N -0.270 122.547 122.820 -0.005 0.000 1.948 270 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 270 A C 2.136 179.720 177.584 0.001 0.000 1.177 270 A CA 2.054 54.093 52.037 0.002 0.000 0.636 270 A CB -0.503 18.497 19.000 -0.000 0.000 0.815 270 A HN 0.655 nan 8.150 nan 0.000 0.449 271 E N -0.609 119.588 120.200 -0.006 0.000 2.268 271 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 271 E C 1.200 177.794 176.600 -0.010 0.000 0.995 271 E CA 1.300 57.695 56.400 -0.009 0.000 0.836 271 E CB -0.114 29.577 29.700 -0.014 0.000 0.763 271 E HN 0.673 nan 8.360 nan 0.000 0.491 272 V N -2.131 117.778 119.914 -0.010 0.000 3.070 272 V HA 0.195 4.315 4.120 -0.000 0.000 0.345 272 V C 1.298 177.391 176.094 -0.002 0.000 1.403 272 V CA -0.142 62.149 62.300 -0.015 0.000 1.155 272 V CB -0.398 31.407 31.823 -0.030 0.000 1.140 272 V HN 0.110 nan 8.190 nan 0.000 0.505 273 L N -0.069 121.162 121.223 0.014 0.000 2.127 273 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 273 L C 1.546 178.437 176.870 0.036 0.000 1.089 273 L CA 1.743 56.606 54.840 0.038 0.000 0.757 273 L CB -0.227 41.861 42.059 0.049 0.000 0.899 273 L HN 0.434 nan 8.230 nan 0.000 0.434 274 D N -1.149 119.262 120.400 0.018 0.000 2.501 274 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 274 D C 0.793 177.091 176.300 -0.004 0.000 1.202 274 D CA 0.265 54.273 54.000 0.013 0.000 0.829 274 D CB 0.577 41.386 40.800 0.015 0.000 1.023 274 D HN 0.311 nan 8.370 nan 0.000 0.499 275 T N 0.000 114.544 114.554 -0.016 0.000 3.816 275 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 275 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 275 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658