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 2oez_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTHKFEHPLN EKTRIYLRVE SLLRQAHLAS GFADNHQYQL FFRALFDXVE DATA SEQUENCE IFEQIQLKSE LAKDLEKQRL SYRHWLNVEG VDQEALNSLL NEIDVVHSQL DATA SEQUENCE XGAERFGQAL KEDRFLSSIR QRFNLPGGXC CFDLPALHYW LHLPIERKKH DATA SEQUENCE DANQWQKSLK PLSDALTLWL KLARETGHFK AQIARAGFFQ SDADEANILR DATA SEQUENCE LHIPXKYGVY PXISGHKNRF AIKFXAFENG QACSQDVEFE LAVC 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.598 174.700 -0.171 0.000 1.109 2 T CA 0.000 62.031 62.100 -0.114 0.000 1.349 2 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 3 T N 2.378 116.848 114.554 -0.140 0.000 2.921 3 T HA 0.550 4.900 4.350 -0.001 0.000 0.297 3 T C -1.531 173.158 174.700 -0.019 0.000 1.013 3 T CA -0.592 61.419 62.100 -0.148 0.000 0.990 3 T CB 1.224 69.996 68.868 -0.161 0.000 1.023 3 T HN 0.281 nan 8.240 nan 0.000 0.447 4 H N 2.520 121.568 119.070 -0.036 0.000 2.552 4 H HA 0.388 4.943 4.556 -0.001 0.000 0.311 4 H C 0.056 175.405 175.328 0.035 0.000 1.071 4 H CA -0.578 55.470 56.048 -0.001 0.000 1.307 4 H CB 0.701 30.487 29.762 0.040 0.000 1.416 4 H HN 0.376 nan 8.280 nan 0.000 0.464 5 K N 3.811 124.285 120.400 0.124 0.000 2.293 5 K HA 0.299 4.618 4.320 -0.001 0.000 0.267 5 K C -0.712 176.047 176.600 0.266 0.000 1.010 5 K CA -0.528 55.832 56.287 0.122 0.000 0.875 5 K CB 1.576 34.029 32.500 -0.079 0.000 1.106 5 K HN 0.249 nan 8.250 nan 0.000 0.450 6 F N 1.750 121.819 119.950 0.198 0.000 2.522 6 F HA 0.344 4.870 4.527 -0.001 0.000 0.324 6 F C -0.491 175.424 175.800 0.192 0.000 1.077 6 F CA -0.777 57.324 58.000 0.169 0.000 0.944 6 F CB 1.884 40.982 39.000 0.163 0.000 1.175 6 F HN 0.485 nan 8.300 nan 0.000 0.468 7 E N 2.767 122.598 120.200 -0.615 0.000 2.256 7 E HA 0.264 4.613 4.350 -0.001 0.000 0.268 7 E C -1.970 174.283 176.600 -0.579 0.000 0.877 7 E CA -0.822 55.369 56.400 -0.349 0.000 0.757 7 E CB 1.324 30.920 29.700 -0.173 0.000 1.183 7 E HN 0.707 nan 8.360 nan 0.000 0.418 8 H N 4.141 123.049 119.070 -0.271 0.000 2.609 8 H HA 0.437 4.992 4.556 -0.001 0.000 0.344 8 H C -2.625 172.670 175.328 -0.056 0.000 1.040 8 H CA -2.195 53.783 56.048 -0.118 0.000 1.216 8 H CB 1.637 31.478 29.762 0.132 0.000 1.529 8 H HN 0.219 nan 8.280 nan 0.000 0.519 9 P HA 0.092 nan 4.420 nan 0.000 0.287 9 P C 0.191 177.189 177.300 -0.502 0.000 1.281 9 P CA -0.280 62.595 63.100 -0.375 0.000 0.781 9 P CB 1.534 33.082 31.700 -0.254 0.000 0.903 10 L N 2.298 123.390 121.223 -0.219 0.000 2.599 10 L HA 0.068 4.407 4.340 -0.001 0.000 0.230 10 L C 0.548 177.389 176.870 -0.048 0.000 1.141 10 L CA 0.515 55.299 54.840 -0.092 0.000 0.877 10 L CB -0.729 41.324 42.059 -0.010 0.000 1.009 10 L HN 0.544 nan 8.230 nan 0.000 0.447 11 N N -3.655 114.987 118.700 -0.095 0.000 2.927 11 N HA 0.033 4.773 4.740 -0.001 0.000 0.248 11 N C 0.216 175.658 175.510 -0.113 0.000 1.443 11 N CA -0.817 52.188 53.050 -0.075 0.000 0.870 11 N CB 0.588 39.035 38.487 -0.066 0.000 1.444 11 N HN -0.077 nan 8.380 nan 0.000 0.519 12 E N 0.328 120.471 120.200 -0.094 0.000 2.058 12 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 12 E C 1.280 177.783 176.600 -0.161 0.000 0.997 12 E CA 1.383 57.724 56.400 -0.098 0.000 0.801 12 E CB 0.032 29.692 29.700 -0.066 0.000 0.746 12 E HN 0.607 nan 8.360 nan 0.000 0.450 13 K N -0.248 120.011 120.400 -0.235 0.000 2.032 13 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 13 K C 1.986 178.198 176.600 -0.647 0.000 1.048 13 K CA 1.967 58.002 56.287 -0.419 0.000 0.927 13 K CB -0.164 32.047 32.500 -0.482 0.000 0.712 13 K HN 0.095 nan 8.250 nan 0.000 0.441 14 T N 0.727 114.984 114.554 -0.494 0.000 2.904 14 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 14 T C 1.763 176.384 174.700 -0.131 0.000 1.059 14 T CA 1.248 63.144 62.100 -0.339 0.000 1.137 14 T CB -0.167 68.622 68.868 -0.131 0.000 0.879 14 T HN 0.387 nan 8.240 nan 0.000 0.467 15 R N 0.949 121.366 120.500 -0.138 0.000 2.083 15 R HA -0.051 4.288 4.340 -0.001 0.000 0.237 15 R C 2.248 178.533 176.300 -0.025 0.000 1.137 15 R CA 1.510 57.563 56.100 -0.078 0.000 0.951 15 R CB -0.512 29.741 30.300 -0.079 0.000 0.851 15 R HN 0.349 nan 8.270 nan 0.000 0.434 16 I N 0.181 120.729 120.570 -0.036 0.000 2.179 16 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 16 I C 1.980 178.198 176.117 0.168 0.000 1.088 16 I CA 1.083 62.409 61.300 0.043 0.000 1.357 16 I CB -0.449 37.577 38.000 0.042 0.000 1.051 16 I HN 0.205 nan 8.210 nan 0.000 0.409 17 Y N 0.951 121.243 120.300 -0.014 0.000 2.114 17 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 17 Y C 2.464 178.379 175.900 0.024 0.000 1.165 17 Y CA 1.257 59.360 58.100 0.004 0.000 1.148 17 Y CB -1.110 37.348 38.460 -0.003 0.000 0.972 17 Y HN 0.152 nan 8.280 nan 0.000 0.504 18 L N -0.833 120.503 121.223 0.188 0.000 2.109 18 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 18 L C 2.545 179.444 176.870 0.048 0.000 1.086 18 L CA 1.046 55.943 54.840 0.095 0.000 0.760 18 L CB -0.505 41.578 42.059 0.039 0.000 0.910 18 L HN 0.112 nan 8.230 nan 0.000 0.437 19 R N -0.225 120.298 120.500 0.038 0.000 2.073 19 R HA -0.125 4.215 4.340 -0.001 0.000 0.234 19 R C 2.239 178.541 176.300 0.003 0.000 1.134 19 R CA 1.376 57.481 56.100 0.009 0.000 0.952 19 R CB -0.612 29.687 30.300 -0.003 0.000 0.850 19 R HN 0.206 nan 8.270 nan 0.000 0.433 20 V N 1.322 121.254 119.914 0.031 0.000 2.427 20 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 20 V C 2.386 178.481 176.094 0.002 0.000 1.051 20 V CA 1.864 64.171 62.300 0.013 0.000 1.048 20 V CB -0.568 31.294 31.823 0.065 0.000 0.666 20 V HN 0.412 nan 8.190 nan 0.000 0.456 21 E N 0.264 120.478 120.200 0.023 0.000 2.058 21 E HA -0.284 4.065 4.350 -0.001 0.000 0.194 21 E C 2.420 179.019 176.600 -0.001 0.000 0.997 21 E CA 1.765 58.172 56.400 0.012 0.000 0.801 21 E CB -0.220 29.502 29.700 0.036 0.000 0.746 21 E HN 0.529 nan 8.360 nan 0.000 0.450 22 S N -0.109 115.590 115.700 -0.002 0.000 2.355 22 S HA -0.099 4.370 4.470 -0.001 0.000 0.222 22 S C 2.060 176.645 174.600 -0.026 0.000 1.031 22 S CA 1.053 59.246 58.200 -0.012 0.000 0.993 22 S CB -0.254 62.937 63.200 -0.014 0.000 0.859 22 S HN 0.343 nan 8.310 nan 0.000 0.453 23 L N 0.909 122.106 121.223 -0.042 0.000 2.141 23 L HA -0.034 4.306 4.340 -0.001 0.000 0.209 23 L C 2.446 179.273 176.870 -0.071 0.000 1.094 23 L CA 0.804 55.600 54.840 -0.074 0.000 0.763 23 L CB -0.500 41.495 42.059 -0.107 0.000 0.908 23 L HN 0.330 nan 8.230 nan 0.000 0.437 24 L N -0.551 120.644 121.223 -0.047 0.000 1.994 24 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 24 L C 2.853 179.731 176.870 0.014 0.000 1.071 24 L CA 1.406 56.230 54.840 -0.027 0.000 0.745 24 L CB -0.405 41.637 42.059 -0.029 0.000 0.892 24 L HN 0.170 nan 8.230 nan 0.000 0.431 25 R N -0.629 119.880 120.500 0.016 0.000 2.096 25 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 25 R C 2.290 178.624 176.300 0.058 0.000 1.127 25 R CA 1.331 57.464 56.100 0.056 0.000 0.968 25 R CB -0.257 30.063 30.300 0.032 0.000 0.861 25 R HN 0.420 nan 8.270 nan 0.000 0.440 26 Q N 0.359 120.163 119.800 0.007 0.000 2.050 26 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 26 Q C 2.021 178.011 176.000 -0.017 0.000 0.980 26 Q CA 1.784 57.576 55.803 -0.018 0.000 0.840 26 Q CB -0.087 28.623 28.738 -0.046 0.000 0.898 26 Q HN 0.374 nan 8.270 nan 0.000 0.424 27 A N -0.116 122.685 122.820 -0.033 0.000 1.898 27 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 27 A C 1.800 179.482 177.584 0.163 0.000 1.181 27 A CA 1.788 53.826 52.037 0.002 0.000 0.620 27 A CB -0.983 17.910 19.000 -0.179 0.000 0.819 27 A HN 0.695 nan 8.150 nan 0.000 0.442 28 H N 0.042 119.133 119.070 0.036 0.000 2.321 28 H HA -0.019 4.536 4.556 -0.001 0.000 0.300 28 H C 1.630 176.948 175.328 -0.018 0.000 1.087 28 H CA 2.055 58.118 56.048 0.025 0.000 1.319 28 H CB -0.283 29.481 29.762 0.004 0.000 1.379 28 H HN 0.356 nan 8.280 nan 0.000 0.501 29 L N -0.417 120.697 121.223 -0.181 0.000 2.217 29 L HA 0.024 4.363 4.340 -0.001 0.000 0.211 29 L C 2.599 179.331 176.870 -0.229 0.000 1.107 29 L CA 0.749 55.446 54.840 -0.239 0.000 0.783 29 L CB -0.394 41.617 42.059 -0.079 0.000 0.919 29 L HN 0.428 nan 8.230 nan 0.000 0.442 30 A N -1.294 121.417 122.820 -0.182 0.000 2.123 30 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 30 A C 2.390 179.588 177.584 -0.642 0.000 1.152 30 A CA 0.821 52.708 52.037 -0.250 0.000 0.728 30 A CB -0.258 18.690 19.000 -0.087 0.000 0.814 30 A HN 0.246 nan 8.150 nan 0.000 0.464 31 S N -0.341 115.013 115.700 -0.576 0.000 2.462 31 S HA -0.111 4.358 4.470 -0.001 0.000 0.243 31 S C 1.759 175.947 174.600 -0.686 0.000 1.003 31 S CA 1.203 58.952 58.200 -0.751 0.000 0.970 31 S CB -0.228 62.774 63.200 -0.329 0.000 0.762 31 S HN 0.773 nan 8.310 nan 0.000 0.510 32 G N -0.867 107.628 108.800 -0.508 0.000 2.838 32 G HA2 0.191 4.151 3.960 -0.001 0.000 0.210 32 G HA3 0.191 4.151 3.960 -0.001 0.000 0.210 32 G C 0.332 175.201 174.900 -0.050 0.000 1.153 32 G CA -0.330 44.651 45.100 -0.198 0.000 0.778 32 G HN 0.449 nan 8.290 nan 0.000 0.539 33 F N -0.708 119.217 119.950 -0.042 0.000 3.090 33 F HA -0.295 4.231 4.527 -0.001 0.000 0.282 33 F C 2.017 177.831 175.800 0.023 0.000 0.923 33 F CA -0.069 57.944 58.000 0.022 0.000 0.977 33 F CB -1.683 37.325 39.000 0.013 0.000 0.954 33 F HN 0.262 nan 8.300 nan 0.000 0.695 34 A N -1.226 121.634 122.820 0.067 0.000 1.898 34 A HA -0.086 4.234 4.320 -0.001 0.000 0.216 34 A C 1.155 178.784 177.584 0.075 0.000 1.181 34 A CA 1.555 53.622 52.037 0.051 0.000 0.620 34 A CB -0.077 18.925 19.000 0.003 0.000 0.819 34 A HN 0.438 nan 8.150 nan 0.000 0.442 35 D N -0.553 119.907 120.400 0.101 0.000 2.181 35 D HA 0.155 4.794 4.640 -0.001 0.000 0.248 35 D C -0.145 176.280 176.300 0.209 0.000 1.020 35 D CA -0.560 53.515 54.000 0.125 0.000 0.891 35 D CB 0.787 41.673 40.800 0.144 0.000 1.187 35 D HN 0.006 nan 8.370 nan 0.000 0.443 36 N N 0.223 119.035 118.700 0.187 0.000 2.586 36 N HA -0.157 4.582 4.740 -0.001 0.000 0.191 36 N C 1.179 176.943 175.510 0.425 0.000 1.085 36 N CA 0.771 53.982 53.050 0.268 0.000 0.921 36 N CB -0.129 38.466 38.487 0.181 0.000 0.954 36 N HN 0.518 nan 8.380 nan 0.000 0.448 37 H N 0.017 119.202 119.070 0.192 0.000 2.361 37 H HA 0.131 4.686 4.556 -0.001 0.000 0.308 37 H C 1.397 176.726 175.328 0.002 0.000 1.053 37 H CA 0.314 56.408 56.048 0.077 0.000 1.377 37 H CB 0.561 30.353 29.762 0.050 0.000 1.434 37 H HN 0.227 nan 8.280 nan 0.000 0.548 38 Q N 0.682 120.601 119.800 0.198 0.000 2.234 38 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 38 Q C 2.122 178.195 176.000 0.122 0.000 0.980 38 Q CA 1.701 57.547 55.803 0.071 0.000 0.869 38 Q CB -0.410 28.338 28.738 0.017 0.000 0.912 38 Q HN 0.739 nan 8.270 nan 0.000 0.436 39 Y N 0.643 121.181 120.300 0.396 0.000 2.274 39 Y HA -0.140 4.409 4.550 -0.001 0.000 0.290 39 Y C 2.091 178.347 175.900 0.592 0.000 1.145 39 Y CA 0.812 59.301 58.100 0.648 0.000 1.203 39 Y CB -0.513 38.461 38.460 0.857 0.000 0.984 39 Y HN -0.071 nan 8.280 nan 0.000 0.533 40 Q N 1.179 120.660 119.800 -0.533 0.000 2.077 40 Q HA -0.169 4.171 4.340 -0.001 0.000 0.206 40 Q C 2.398 178.461 176.000 0.104 0.000 0.989 40 Q CA 2.074 57.785 55.803 -0.152 0.000 0.853 40 Q CB -0.578 27.972 28.738 -0.314 0.000 0.907 40 Q HN 0.642 nan 8.270 nan 0.000 0.418 41 L N -0.618 120.605 121.223 0.001 0.000 2.156 41 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 41 L C 2.300 179.163 176.870 -0.013 0.000 1.095 41 L CA 0.645 55.480 54.840 -0.008 0.000 0.770 41 L CB -0.424 41.604 42.059 -0.051 0.000 0.914 41 L HN 0.101 nan 8.230 nan 0.000 0.439 42 F N 0.415 120.286 119.950 -0.131 0.000 2.084 42 F HA -0.213 4.314 4.527 -0.001 0.000 0.296 42 F C 2.086 177.659 175.800 -0.378 0.000 1.111 42 F CA 1.583 59.416 58.000 -0.279 0.000 1.224 42 F CB -0.289 38.484 39.000 -0.379 0.000 0.991 42 F HN -0.129 nan 8.300 nan 0.000 0.471 43 F N 0.317 120.125 119.950 -0.236 0.000 2.293 43 F HA 0.045 4.571 4.527 -0.001 0.000 0.297 43 F C 2.622 178.052 175.800 -0.617 0.000 1.089 43 F CA 1.266 58.808 58.000 -0.763 0.000 1.377 43 F CB -0.873 37.583 39.000 -0.907 0.000 1.051 43 F HN -0.149 nan 8.300 nan 0.000 0.511 44 R N 0.563 121.107 120.500 0.074 0.000 2.091 44 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 44 R C 2.357 178.635 176.300 -0.038 0.000 1.136 44 R CA 1.379 57.608 56.100 0.215 0.000 0.959 44 R CB -0.477 29.986 30.300 0.271 0.000 0.856 44 R HN 0.249 nan 8.270 nan 0.000 0.437 45 A N 0.722 123.431 122.820 -0.184 0.000 1.877 45 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 45 A C 1.995 179.369 177.584 -0.350 0.000 1.186 45 A CA 1.145 53.035 52.037 -0.245 0.000 0.620 45 A CB -0.626 18.216 19.000 -0.263 0.000 0.822 45 A HN 0.301 nan 8.150 nan 0.000 0.443 46 L N -1.461 119.402 121.223 -0.600 0.000 1.989 46 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 46 L C 2.293 178.905 176.870 -0.430 0.000 1.071 46 L CA 1.904 56.349 54.840 -0.659 0.000 0.749 46 L CB -0.939 40.460 42.059 -1.101 0.000 0.890 46 L HN 0.419 nan 8.230 nan 0.000 0.431 47 F N -0.748 119.036 119.950 -0.276 0.000 2.259 47 F HA -0.052 4.474 4.527 -0.001 0.000 0.298 47 F C 1.495 177.188 175.800 -0.178 0.000 1.088 47 F CA -0.281 57.598 58.000 -0.202 0.000 1.358 47 F CB -0.951 37.966 39.000 -0.138 0.000 1.040 47 F HN 0.074 nan 8.300 nan 0.000 0.505 51 E N 0.732 120.858 120.200 -0.123 0.000 2.051 51 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 51 E C 2.169 178.724 176.600 -0.076 0.000 0.991 51 E CA 1.764 58.122 56.400 -0.071 0.000 0.799 51 E CB 0.007 29.673 29.700 -0.057 0.000 0.748 51 E HN 0.549 nan 8.360 nan 0.000 0.449 52 I N 0.632 121.100 120.570 -0.170 0.000 2.264 52 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 52 I C 2.139 178.283 176.117 0.046 0.000 1.111 52 I CA 1.087 62.321 61.300 -0.111 0.000 1.382 52 I CB -0.326 37.559 38.000 -0.191 0.000 1.060 52 I HN 0.037 nan 8.210 nan 0.000 0.418 53 F N 0.989 120.977 119.950 0.062 0.000 2.186 53 F HA -0.122 4.404 4.527 -0.001 0.000 0.299 53 F C 2.095 177.928 175.800 0.054 0.000 1.090 53 F CA 0.770 58.826 58.000 0.094 0.000 1.307 53 F CB -0.951 38.126 39.000 0.128 0.000 1.019 53 F HN 0.087 nan 8.300 nan 0.000 0.489 54 E N -0.251 120.077 120.200 0.213 0.000 2.322 54 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 54 E C 1.065 177.709 176.600 0.073 0.000 1.198 54 E CA 0.110 56.583 56.400 0.121 0.000 1.132 54 E CB -0.122 29.624 29.700 0.077 0.000 1.213 54 E HN 0.513 nan 8.360 nan 0.000 0.450 55 Q N -0.983 118.865 119.800 0.079 0.000 2.353 55 Q HA 0.225 4.565 4.340 -0.001 0.000 0.226 55 Q C -0.332 175.693 176.000 0.042 0.000 0.741 55 Q CA -0.138 55.692 55.803 0.045 0.000 0.934 55 Q CB 1.024 29.781 28.738 0.032 0.000 1.292 55 Q HN 0.125 nan 8.270 nan 0.000 0.481 56 I N 1.109 121.720 120.570 0.067 0.000 2.562 56 I HA 0.164 4.334 4.170 -0.001 0.000 0.301 56 I C -0.655 175.491 176.117 0.048 0.000 1.003 56 I CA -0.534 60.797 61.300 0.051 0.000 1.127 56 I CB 1.627 39.663 38.000 0.060 0.000 1.304 56 I HN 0.014 nan 8.210 nan 0.000 0.446 57 Q N 6.887 126.693 119.800 0.011 0.000 3.254 57 Q HA 0.056 4.395 4.340 -0.001 0.000 0.315 57 Q C 0.901 176.902 176.000 0.001 0.000 1.405 57 Q CA -0.102 55.687 55.803 -0.023 0.000 0.966 57 Q CB 0.017 28.733 28.738 -0.036 0.000 1.706 57 Q HN 0.648 nan 8.270 nan 0.000 0.525 58 L N 1.430 122.688 121.223 0.059 0.000 2.046 58 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 58 L C 2.224 179.191 176.870 0.162 0.000 1.077 58 L CA 2.005 56.955 54.840 0.184 0.000 0.747 58 L CB -0.351 41.922 42.059 0.356 0.000 0.896 58 L HN 0.281 nan 8.230 nan 0.000 0.432 59 K N -1.201 119.181 120.400 -0.030 0.000 2.009 59 K HA -0.219 4.100 4.320 -0.001 0.000 0.210 59 K C 2.354 178.917 176.600 -0.062 0.000 1.049 59 K CA 1.784 57.999 56.287 -0.121 0.000 0.929 59 K CB -0.401 31.747 32.500 -0.585 0.000 0.714 59 K HN 0.407 nan 8.250 nan 0.000 0.440 60 S N 0.325 115.973 115.700 -0.086 0.000 2.356 60 S HA -0.152 4.317 4.470 -0.001 0.000 0.223 60 S C 1.798 176.394 174.600 -0.006 0.000 1.032 60 S CA 1.313 59.483 58.200 -0.049 0.000 1.005 60 S CB -0.310 62.857 63.200 -0.055 0.000 0.867 60 S HN 0.320 nan 8.310 nan 0.000 0.449 61 E N 0.863 121.071 120.200 0.012 0.000 2.038 61 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 61 E C 2.073 178.699 176.600 0.043 0.000 1.000 61 E CA 0.894 57.309 56.400 0.025 0.000 0.803 61 E CB -0.771 28.948 29.700 0.031 0.000 0.750 61 E HN 0.426 nan 8.360 nan 0.000 0.448 62 L N 0.840 122.101 121.223 0.064 0.000 2.046 62 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 62 L C 2.185 179.044 176.870 -0.017 0.000 1.077 62 L CA 2.008 56.817 54.840 -0.052 0.000 0.747 62 L CB -1.181 40.835 42.059 -0.073 0.000 0.896 62 L HN 0.062 nan 8.230 nan 0.000 0.432 63 A N -0.580 122.253 122.820 0.023 0.000 1.873 63 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 63 A C 2.360 180.050 177.584 0.176 0.000 1.193 63 A CA 2.233 54.320 52.037 0.083 0.000 0.629 63 A CB -0.576 18.413 19.000 -0.019 0.000 0.826 63 A HN 0.485 nan 8.150 nan 0.000 0.447 64 K N -0.784 119.675 120.400 0.098 0.000 2.103 64 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 64 K C 1.568 178.225 176.600 0.096 0.000 1.048 64 K CA 1.447 57.788 56.287 0.091 0.000 0.930 64 K CB -0.211 32.319 32.500 0.049 0.000 0.716 64 K HN 0.412 nan 8.250 nan 0.000 0.444 65 D N 0.802 121.231 120.400 0.049 0.000 2.144 65 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 65 D C 1.872 178.339 176.300 0.278 0.000 0.978 65 D CA 0.824 54.864 54.000 0.068 0.000 0.833 65 D CB 0.016 40.577 40.800 -0.398 0.000 0.961 65 D HN 0.108 nan 8.370 nan 0.000 0.470 66 L N 0.685 122.054 121.223 0.243 0.000 2.093 66 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 66 L C 2.249 179.253 176.870 0.222 0.000 1.085 66 L CA 1.017 56.052 54.840 0.325 0.000 0.755 66 L CB -0.167 42.074 42.059 0.304 0.000 0.904 66 L HN -0.003 nan 8.230 nan 0.000 0.435 67 E N -0.063 120.230 120.200 0.155 0.000 2.077 67 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 67 E C 2.159 178.810 176.600 0.085 0.000 0.989 67 E CA 1.078 57.505 56.400 0.045 0.000 0.800 67 E CB 0.052 29.765 29.700 0.022 0.000 0.746 67 E HN 0.387 nan 8.360 nan 0.000 0.452 68 K N 0.448 120.925 120.400 0.129 0.000 2.057 68 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 68 K C 2.283 178.951 176.600 0.114 0.000 1.049 68 K CA 0.944 57.304 56.287 0.121 0.000 0.931 68 K CB -0.015 32.578 32.500 0.155 0.000 0.714 68 K HN 0.068 nan 8.250 nan 0.000 0.440 69 Q N 0.519 120.425 119.800 0.177 0.000 2.084 69 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 69 Q C 2.111 178.188 176.000 0.129 0.000 0.978 69 Q CA 1.210 57.084 55.803 0.120 0.000 0.844 69 Q CB -0.237 28.622 28.738 0.203 0.000 0.898 69 Q HN 0.283 nan 8.270 nan 0.000 0.426 70 R N 0.145 120.751 120.500 0.177 0.000 2.091 70 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 70 R C 2.193 178.575 176.300 0.137 0.000 1.136 70 R CA 0.847 57.059 56.100 0.186 0.000 0.959 70 R CB -0.134 30.222 30.300 0.093 0.000 0.856 70 R HN 0.181 nan 8.270 nan 0.000 0.437 71 L N 0.998 122.266 121.223 0.075 0.000 2.043 71 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 71 L C 2.526 179.426 176.870 0.049 0.000 1.075 71 L CA 2.256 57.130 54.840 0.056 0.000 0.752 71 L CB -1.433 40.649 42.059 0.038 0.000 0.891 71 L HN 0.346 nan 8.230 nan 0.000 0.432 72 S N -1.635 114.048 115.700 -0.028 0.000 2.442 72 S HA -0.200 4.270 4.470 -0.001 0.000 0.236 72 S C 1.763 176.333 174.600 -0.049 0.000 1.007 72 S CA 0.767 58.909 58.200 -0.096 0.000 0.965 72 S CB -0.583 62.458 63.200 -0.264 0.000 0.773 72 S HN 0.446 nan 8.310 nan 0.000 0.504 73 Y N 1.092 121.503 120.300 0.184 0.000 2.482 73 Y HA 0.413 4.963 4.550 -0.001 0.000 0.270 73 Y C 2.453 178.386 175.900 0.055 0.000 1.152 73 Y CA -0.603 57.604 58.100 0.179 0.000 1.292 73 Y CB -0.213 38.315 38.460 0.114 0.000 1.070 73 Y HN 0.190 nan 8.280 nan 0.000 0.528 74 R N 0.259 120.856 120.500 0.162 0.000 2.148 74 R HA -0.145 4.194 4.340 -0.001 0.000 0.227 74 R C 2.169 178.501 176.300 0.052 0.000 1.103 74 R CA 1.422 57.585 56.100 0.105 0.000 0.983 74 R CB -0.295 30.060 30.300 0.093 0.000 0.874 74 R HN 0.581 nan 8.270 nan 0.000 0.451 75 H N -2.155 116.920 119.070 0.009 0.000 2.428 75 H HA -0.128 4.427 4.556 -0.001 0.000 0.296 75 H C 1.423 176.696 175.328 -0.091 0.000 1.062 75 H CA 0.940 56.925 56.048 -0.105 0.000 1.350 75 H CB -0.939 28.674 29.762 -0.248 0.000 1.403 75 H HN 0.245 nan 8.280 nan 0.000 0.533 76 W N 1.785 122.707 121.300 -0.630 0.000 2.387 76 W HA 0.051 4.711 4.660 -0.001 0.000 0.272 76 W C 0.757 177.210 176.519 -0.109 0.000 1.224 76 W CA -0.172 56.989 57.345 -0.306 0.000 1.210 76 W CB -0.226 29.074 29.460 -0.267 0.000 1.125 76 W HN 0.002 nan 8.180 nan 0.000 0.572 77 L N 2.490 123.783 121.223 0.117 0.000 2.490 77 L HA -0.055 4.285 4.340 -0.001 0.000 0.274 77 L C 0.812 177.723 176.870 0.068 0.000 1.201 77 L CA 0.120 55.011 54.840 0.085 0.000 0.869 77 L CB -0.026 42.070 42.059 0.061 0.000 1.123 77 L HN 0.231 nan 8.230 nan 0.000 0.484 78 N N 0.573 119.310 118.700 0.061 0.000 2.725 78 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 78 N C -0.660 174.884 175.510 0.057 0.000 1.103 78 N CA 0.369 53.448 53.050 0.049 0.000 0.707 78 N CB -1.312 37.196 38.487 0.035 0.000 1.043 78 N HN 0.268 nan 8.380 nan 0.000 0.553 79 V N 0.743 120.709 119.914 0.088 0.000 2.465 79 V HA 0.138 4.258 4.120 -0.001 0.000 0.279 79 V C 0.966 177.116 176.094 0.093 0.000 1.045 79 V CA -0.641 61.716 62.300 0.095 0.000 0.938 79 V CB 1.751 33.663 31.823 0.149 0.000 0.986 79 V HN 0.168 nan 8.190 nan 0.000 0.467 80 E N 3.569 123.810 120.200 0.067 0.000 2.652 80 E HA 0.250 4.599 4.350 -0.001 0.000 0.255 80 E C 1.247 177.893 176.600 0.076 0.000 0.952 80 E CA 1.454 57.889 56.400 0.059 0.000 0.947 80 E CB 0.110 29.837 29.700 0.044 0.000 0.912 80 E HN 1.022 nan 8.360 nan 0.000 0.489 81 G N 2.671 111.507 108.800 0.060 0.000 2.184 81 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.264 81 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.264 81 G C 0.042 174.979 174.900 0.063 0.000 0.975 81 G CA 0.195 45.329 45.100 0.056 0.000 0.642 81 G HN 0.535 nan 8.290 nan 0.000 0.536 82 V N 1.273 121.238 119.914 0.086 0.000 2.432 82 V HA 0.398 4.517 4.120 -0.001 0.000 0.275 82 V C 0.493 176.595 176.094 0.014 0.000 1.043 82 V CA -0.453 61.887 62.300 0.066 0.000 0.925 82 V CB 1.676 33.602 31.823 0.171 0.000 0.985 82 V HN 0.344 nan 8.190 nan 0.000 0.466 83 D N 4.446 124.826 120.400 -0.033 0.000 2.359 83 D HA 0.006 4.646 4.640 -0.001 0.000 0.273 83 D C 1.227 177.497 176.300 -0.050 0.000 1.362 83 D CA 0.250 54.224 54.000 -0.043 0.000 1.010 83 D CB 0.905 41.666 40.800 -0.065 0.000 1.090 83 D HN 0.451 nan 8.370 nan 0.000 0.521 84 Q N 2.919 122.704 119.800 -0.025 0.000 2.224 84 Q HA -0.115 4.224 4.340 -0.001 0.000 0.203 84 Q C 1.389 177.367 176.000 -0.037 0.000 0.970 84 Q CA 0.858 56.648 55.803 -0.021 0.000 0.865 84 Q CB 0.136 28.874 28.738 -0.000 0.000 0.922 84 Q HN 0.703 nan 8.270 nan 0.000 0.445 85 E N 0.847 121.024 120.200 -0.039 0.000 2.031 85 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 85 E C 1.955 178.517 176.600 -0.064 0.000 0.994 85 E CA 1.145 57.519 56.400 -0.043 0.000 0.800 85 E CB -0.087 29.590 29.700 -0.037 0.000 0.752 85 E HN 0.309 nan 8.360 nan 0.000 0.447 86 A N 1.717 124.488 122.820 -0.081 0.000 1.933 86 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 86 A C 2.194 179.689 177.584 -0.148 0.000 1.175 86 A CA 0.926 52.896 52.037 -0.112 0.000 0.628 86 A CB -0.624 18.300 19.000 -0.126 0.000 0.814 86 A HN 0.220 nan 8.150 nan 0.000 0.444 87 L N -0.406 120.730 121.223 -0.146 0.000 2.005 87 L HA -0.194 4.146 4.340 -0.001 0.000 0.207 87 L C 2.101 178.895 176.870 -0.127 0.000 1.072 87 L CA 1.841 56.580 54.840 -0.169 0.000 0.744 87 L CB -0.552 41.442 42.059 -0.109 0.000 0.895 87 L HN 0.371 nan 8.230 nan 0.000 0.433 88 N N -0.140 118.513 118.700 -0.077 0.000 2.149 88 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 88 N C 1.884 177.358 175.510 -0.060 0.000 1.019 88 N CA 1.555 54.574 53.050 -0.052 0.000 0.857 88 N CB -0.246 38.222 38.487 -0.031 0.000 0.997 88 N HN 0.279 nan 8.380 nan 0.000 0.426 89 S N 1.093 116.748 115.700 -0.074 0.000 2.383 89 S HA -0.004 4.466 4.470 -0.001 0.000 0.227 89 S C 1.907 176.451 174.600 -0.095 0.000 1.026 89 S CA 0.324 58.480 58.200 -0.074 0.000 0.981 89 S CB -0.161 62.995 63.200 -0.074 0.000 0.818 89 S HN 0.305 nan 8.310 nan 0.000 0.472 90 L N 1.342 122.477 121.223 -0.147 0.000 2.056 90 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 90 L C 1.994 178.777 176.870 -0.143 0.000 1.078 90 L CA 1.421 56.145 54.840 -0.195 0.000 0.749 90 L CB -0.418 41.424 42.059 -0.362 0.000 0.901 90 L HN 0.347 nan 8.230 nan 0.000 0.433 91 L N -0.138 121.018 121.223 -0.112 0.000 2.131 91 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 91 L C 2.170 179.030 176.870 -0.018 0.000 1.092 91 L CA 1.497 56.312 54.840 -0.042 0.000 0.759 91 L CB -0.494 41.555 42.059 -0.017 0.000 0.903 91 L HN 0.408 nan 8.230 nan 0.000 0.435 92 N N -0.072 118.611 118.700 -0.027 0.000 2.250 92 N HA -0.206 4.534 4.740 -0.001 0.000 0.181 92 N C 1.830 177.338 175.510 -0.002 0.000 1.017 92 N CA 0.861 53.905 53.050 -0.010 0.000 0.866 92 N CB 0.139 38.617 38.487 -0.016 0.000 0.985 92 N HN 0.244 nan 8.380 nan 0.000 0.429 93 E N 0.221 120.410 120.200 -0.018 0.000 2.051 93 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 93 E C 1.853 178.465 176.600 0.019 0.000 0.991 93 E CA 1.151 57.546 56.400 -0.009 0.000 0.799 93 E CB -0.132 29.549 29.700 -0.032 0.000 0.748 93 E HN 0.431 nan 8.360 nan 0.000 0.449 94 I N 1.723 122.306 120.570 0.023 0.000 2.151 94 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 94 I C 2.068 178.241 176.117 0.093 0.000 1.080 94 I CA 1.522 62.864 61.300 0.070 0.000 1.339 94 I CB -0.331 37.719 38.000 0.085 0.000 1.039 94 I HN 0.129 nan 8.210 nan 0.000 0.409 95 D N 0.378 120.814 120.400 0.061 0.000 2.104 95 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 95 D C 2.367 178.732 176.300 0.107 0.000 0.994 95 D CA 1.251 55.296 54.000 0.075 0.000 0.830 95 D CB -0.418 40.405 40.800 0.038 0.000 0.959 95 D HN 0.163 nan 8.370 nan 0.000 0.452 96 V N 0.518 120.473 119.914 0.069 0.000 2.307 96 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 96 V C 2.633 178.765 176.094 0.063 0.000 1.045 96 V CA 0.947 63.280 62.300 0.055 0.000 1.024 96 V CB -0.376 31.464 31.823 0.029 0.000 0.651 96 V HN 0.054 nan 8.190 nan 0.000 0.449 97 V N -0.088 119.868 119.914 0.070 0.000 2.427 97 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 97 V C 2.389 178.534 176.094 0.084 0.000 1.051 97 V CA 2.524 64.862 62.300 0.063 0.000 1.048 97 V CB -0.779 31.081 31.823 0.062 0.000 0.666 97 V HN 0.782 nan 8.190 nan 0.000 0.456 98 H N 0.061 119.154 119.070 0.038 0.000 2.326 98 H HA -0.120 4.436 4.556 -0.001 0.000 0.301 98 H C 2.426 177.775 175.328 0.035 0.000 1.081 98 H CA 1.965 58.039 56.048 0.044 0.000 1.334 98 H CB -0.052 29.742 29.762 0.052 0.000 1.385 98 H HN 0.356 nan 8.280 nan 0.000 0.504 99 S N 0.532 116.301 115.700 0.115 0.000 2.359 99 S HA -0.218 4.252 4.470 -0.001 0.000 0.223 99 S C 2.017 176.609 174.600 -0.012 0.000 1.039 99 S CA 1.487 59.715 58.200 0.048 0.000 1.042 99 S CB -0.232 63.013 63.200 0.076 0.000 0.915 99 S HN 0.521 nan 8.310 nan 0.000 0.439 100 Q N 0.332 120.135 119.800 0.005 0.000 2.170 100 Q HA 0.088 4.428 4.340 -0.001 0.000 0.203 100 Q C 1.155 177.152 176.000 -0.005 0.000 0.976 100 Q CA 0.377 56.181 55.803 0.002 0.000 0.858 100 Q CB -0.765 27.979 28.738 0.010 0.000 0.907 100 Q HN 0.445 nan 8.270 nan 0.000 0.433 104 A N 0.861 123.683 122.820 0.003 0.000 2.386 104 A HA 0.605 4.925 4.320 -0.001 0.000 0.248 104 A C 0.496 178.085 177.584 0.009 0.000 1.082 104 A CA -0.115 51.949 52.037 0.046 0.000 0.789 104 A CB 0.398 19.501 19.000 0.172 0.000 1.025 104 A HN 0.147 nan 8.150 nan 0.000 0.490 105 E N 0.751 120.969 120.200 0.031 0.000 2.438 105 E HA 0.002 4.351 4.350 -0.001 0.000 0.261 105 E C 0.515 177.108 176.600 -0.013 0.000 1.103 105 E CA -0.038 56.368 56.400 0.010 0.000 0.959 105 E CB 0.283 30.006 29.700 0.038 0.000 0.958 105 E HN 0.600 nan 8.360 nan 0.000 0.447 106 R N 1.311 121.768 120.500 -0.072 0.000 2.566 106 R HA -0.061 4.279 4.340 -0.001 0.000 0.273 106 R C -0.333 175.939 176.300 -0.047 0.000 0.981 106 R CA -0.086 55.922 56.100 -0.154 0.000 1.091 106 R CB 0.137 30.374 30.300 -0.105 0.000 0.924 106 R HN 0.156 nan 8.270 nan 0.000 0.411 107 F N 3.006 122.770 119.950 -0.310 0.000 2.504 107 F HA 0.208 4.734 4.527 -0.001 0.000 0.369 107 F C 1.729 177.289 175.800 -0.401 0.000 1.082 107 F CA 0.428 58.069 58.000 -0.598 0.000 1.216 107 F CB 0.773 38.959 39.000 -1.356 0.000 1.108 107 F HN 0.854 nan 8.300 nan 0.000 0.554 108 G N 2.574 111.436 108.800 0.103 0.000 2.199 108 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.254 108 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.254 108 G C 1.171 176.188 174.900 0.196 0.000 0.982 108 G CA 0.539 45.846 45.100 0.345 0.000 0.632 108 G HN 0.516 nan 8.290 nan 0.000 0.529 109 Q N 0.469 120.345 119.800 0.126 0.000 2.172 109 Q HA 0.437 4.776 4.340 -0.001 0.000 0.200 109 Q C 2.867 178.925 176.000 0.097 0.000 0.964 109 Q CA 2.476 58.335 55.803 0.093 0.000 0.855 109 Q CB -0.561 28.210 28.738 0.055 0.000 0.918 109 Q HN 0.986 nan 8.270 nan 0.000 0.444 110 A N -0.170 122.717 122.820 0.112 0.000 1.930 110 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 110 A C 1.965 179.636 177.584 0.146 0.000 1.175 110 A CA 1.144 53.261 52.037 0.133 0.000 0.627 110 A CB -0.634 18.456 19.000 0.149 0.000 0.815 110 A HN 0.407 nan 8.150 nan 0.000 0.443 111 L N -0.762 120.536 121.223 0.125 0.000 2.046 111 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 111 L C 2.522 179.420 176.870 0.047 0.000 1.077 111 L CA 1.677 56.548 54.840 0.050 0.000 0.747 111 L CB -0.505 41.563 42.059 0.015 0.000 0.896 111 L HN 0.330 nan 8.230 nan 0.000 0.432 112 K N 0.270 120.715 120.400 0.076 0.000 2.097 112 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 112 K C 1.767 178.397 176.600 0.051 0.000 1.049 112 K CA 1.278 57.599 56.287 0.057 0.000 0.933 112 K CB -0.068 32.469 32.500 0.063 0.000 0.717 112 K HN 0.378 nan 8.250 nan 0.000 0.442 113 E N 0.955 121.198 120.200 0.072 0.000 2.502 113 E HA -0.054 4.295 4.350 -0.001 0.000 0.194 113 E C 0.030 176.693 176.600 0.105 0.000 1.062 113 E CA -0.039 56.408 56.400 0.078 0.000 0.867 113 E CB 0.139 29.889 29.700 0.083 0.000 0.888 113 E HN 0.219 nan 8.360 nan 0.000 0.510 114 D N 1.422 121.895 120.400 0.122 0.000 2.343 114 D HA -0.021 4.618 4.640 -0.001 0.000 0.255 114 D C 0.942 177.332 176.300 0.149 0.000 1.187 114 D CA 0.043 54.156 54.000 0.188 0.000 0.875 114 D CB 0.841 41.790 40.800 0.247 0.000 1.136 114 D HN 0.007 nan 8.370 nan 0.000 0.469 115 R N 3.701 124.310 120.500 0.183 0.000 2.080 115 R HA -0.214 4.126 4.340 -0.001 0.000 0.236 115 R C 1.967 178.365 176.300 0.164 0.000 1.137 115 R CA 1.301 57.491 56.100 0.149 0.000 0.943 115 R CB -0.460 29.931 30.300 0.151 0.000 0.846 115 R HN 0.572 nan 8.270 nan 0.000 0.431 116 F N 1.657 121.669 119.950 0.102 0.000 2.069 116 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 116 F C 1.983 177.773 175.800 -0.016 0.000 1.113 116 F CA 1.572 59.612 58.000 0.067 0.000 1.214 116 F CB -0.620 38.472 39.000 0.154 0.000 0.978 116 F HN 0.011 nan 8.300 nan 0.000 0.474 117 L N 0.201 121.254 121.223 -0.284 0.000 2.012 117 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 117 L C 2.712 179.446 176.870 -0.227 0.000 1.073 117 L CA 1.901 56.508 54.840 -0.388 0.000 0.748 117 L CB -1.216 40.654 42.059 -0.314 0.000 0.891 117 L HN 0.358 nan 8.230 nan 0.000 0.431 118 S N -1.053 114.568 115.700 -0.132 0.000 2.453 118 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 118 S C 2.059 176.558 174.600 -0.168 0.000 1.005 118 S CA 0.857 58.975 58.200 -0.138 0.000 0.949 118 S CB -0.445 62.717 63.200 -0.063 0.000 0.774 118 S HN 0.545 nan 8.310 nan 0.000 0.510 119 S N 2.652 118.260 115.700 -0.153 0.000 2.428 119 S HA 0.033 4.503 4.470 -0.001 0.000 0.230 119 S C 1.801 176.287 174.600 -0.189 0.000 1.014 119 S CA 0.669 58.793 58.200 -0.127 0.000 0.957 119 S CB -0.900 62.273 63.200 -0.045 0.000 0.784 119 S HN 0.866 nan 8.310 nan 0.000 0.499 120 I N -1.775 118.604 120.570 -0.319 0.000 3.968 120 I HA 0.411 4.580 4.170 -0.001 0.000 0.328 120 I C 2.235 178.126 176.117 -0.377 0.000 1.290 120 I CA -0.318 60.799 61.300 -0.305 0.000 1.163 120 I CB -0.090 37.666 38.000 -0.407 0.000 1.024 120 I HN 0.099 nan 8.210 nan 0.000 0.413 121 R N 1.363 121.513 120.500 -0.584 0.000 2.080 121 R HA -0.189 4.150 4.340 -0.001 0.000 0.236 121 R C 2.307 178.263 176.300 -0.575 0.000 1.137 121 R CA 2.116 57.599 56.100 -1.027 0.000 0.943 121 R CB -0.299 29.472 30.300 -0.882 0.000 0.846 121 R HN 0.498 nan 8.270 nan 0.000 0.431 122 Q N -0.047 119.553 119.800 -0.333 0.000 1.967 122 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 122 Q C 2.324 178.229 176.000 -0.159 0.000 0.985 122 Q CA 1.907 57.585 55.803 -0.209 0.000 0.839 122 Q CB -0.035 28.614 28.738 -0.147 0.000 0.906 122 Q HN 0.323 nan 8.270 nan 0.000 0.423 123 R N -0.368 120.053 120.500 -0.133 0.000 2.091 123 R HA -0.169 4.171 4.340 -0.001 0.000 0.238 123 R C 2.059 178.301 176.300 -0.097 0.000 1.136 123 R CA 1.540 57.581 56.100 -0.099 0.000 0.959 123 R CB -0.442 29.812 30.300 -0.077 0.000 0.856 123 R HN 0.212 nan 8.270 nan 0.000 0.437 124 F N 2.063 121.886 119.950 -0.212 0.000 2.126 124 F HA -0.293 4.234 4.527 -0.001 0.000 0.299 124 F C 2.050 177.781 175.800 -0.115 0.000 1.096 124 F CA 2.160 60.070 58.000 -0.150 0.000 1.255 124 F CB -0.408 38.506 39.000 -0.144 0.000 0.997 124 F HN 0.153 nan 8.300 nan 0.000 0.479 125 N N 0.211 118.875 118.700 -0.060 0.000 2.289 125 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 125 N C 0.358 175.802 175.510 -0.110 0.000 1.016 125 N CA 0.699 53.709 53.050 -0.066 0.000 0.872 125 N CB -0.455 37.979 38.487 -0.089 0.000 0.973 125 N HN 0.305 nan 8.380 nan 0.000 0.433 126 L N 0.454 121.598 121.223 -0.133 0.000 2.474 126 L HA 0.248 4.588 4.340 -0.001 0.000 0.259 126 L C -1.671 175.115 176.870 -0.140 0.000 1.232 126 L CA -2.069 52.701 54.840 -0.117 0.000 0.821 126 L CB -0.454 41.543 42.059 -0.103 0.000 1.108 126 L HN 0.087 nan 8.230 nan 0.000 0.495 127 P HA -0.030 nan 4.420 nan 0.000 0.259 127 P C -0.285 176.941 177.300 -0.124 0.000 1.163 127 P CA 0.293 63.336 63.100 -0.095 0.000 0.760 127 P CB 0.156 31.820 31.700 -0.059 0.000 0.762 128 G N 2.093 110.809 108.800 -0.141 0.000 3.329 128 G HA2 0.587 4.547 3.960 -0.001 0.000 0.313 128 G HA3 0.587 4.547 3.960 -0.001 0.000 0.313 128 G C -0.332 174.486 174.900 -0.136 0.000 1.611 128 G CA -0.268 44.717 45.100 -0.191 0.000 0.991 128 G HN 0.752 nan 8.290 nan 0.000 0.508 132 C N 0.093 119.376 119.300 -0.029 0.000 3.657 132 C HA 0.260 4.719 4.460 -0.001 0.000 0.291 132 C C 1.759 176.668 174.990 -0.135 0.000 1.572 132 C CA 0.319 59.314 59.018 -0.038 0.000 1.818 132 C CB -1.900 25.953 27.740 0.189 0.000 2.903 132 C HN 0.870 nan 8.230 nan 0.000 0.632 133 F N 1.391 121.316 119.950 -0.040 0.000 2.307 133 F HA -0.038 4.488 4.527 -0.001 0.000 0.301 133 F C 1.050 176.838 175.800 -0.019 0.000 1.076 133 F CA 1.616 59.575 58.000 -0.068 0.000 1.383 133 F CB -0.689 38.282 39.000 -0.048 0.000 1.055 133 F HN 0.062 nan 8.300 nan 0.000 0.526 134 D N 0.285 120.461 120.400 -0.374 0.000 2.395 134 D HA 0.285 4.925 4.640 -0.001 0.000 0.213 134 D C -0.112 176.140 176.300 -0.080 0.000 1.110 134 D CA 0.276 54.194 54.000 -0.136 0.000 0.835 134 D CB 0.233 40.913 40.800 -0.200 0.000 0.965 134 D HN 0.295 nan 8.370 nan 0.000 0.505 135 L N 1.060 122.252 121.223 -0.052 0.000 2.529 135 L HA 0.270 4.609 4.340 -0.001 0.000 0.246 135 L C -1.694 175.242 176.870 0.111 0.000 1.394 135 L CA -1.285 53.576 54.840 0.034 0.000 0.906 135 L CB 2.075 44.166 42.059 0.054 0.000 1.170 135 L HN -0.190 nan 8.230 nan 0.000 0.501 136 P HA -0.205 nan 4.420 nan 0.000 0.218 136 P C 1.440 178.899 177.300 0.265 0.000 1.148 136 P CA 1.294 64.504 63.100 0.183 0.000 0.822 136 P CB 0.403 32.184 31.700 0.136 0.000 0.784 137 A N -0.109 122.849 122.820 0.231 0.000 1.902 137 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 137 A C 2.204 180.074 177.584 0.476 0.000 1.181 137 A CA 1.604 53.827 52.037 0.309 0.000 0.623 137 A CB -1.619 17.569 19.000 0.313 0.000 0.818 137 A HN 0.191 nan 8.150 nan 0.000 0.443 138 L N -0.715 120.760 121.223 0.419 0.000 2.017 138 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 138 L C 2.345 179.414 176.870 0.332 0.000 1.073 138 L CA 2.666 57.740 54.840 0.389 0.000 0.745 138 L CB -0.949 41.196 42.059 0.143 0.000 0.894 138 L HN 0.624 nan 8.230 nan 0.000 0.432 139 H N -1.825 117.345 119.070 0.168 0.000 2.387 139 H HA -0.268 4.287 4.556 -0.001 0.000 0.299 139 H C 2.125 177.536 175.328 0.137 0.000 1.099 139 H CA 2.305 58.401 56.048 0.080 0.000 1.315 139 H CB -0.091 29.728 29.762 0.095 0.000 1.380 139 H HN 0.584 nan 8.280 nan 0.000 0.513 140 Y N -0.193 120.241 120.300 0.224 0.000 2.145 140 Y HA -0.265 4.284 4.550 -0.001 0.000 0.286 140 Y C 2.545 178.502 175.900 0.095 0.000 1.145 140 Y CA 1.991 60.208 58.100 0.195 0.000 1.148 140 Y CB -0.880 37.682 38.460 0.170 0.000 0.981 140 Y HN 0.269 nan 8.280 nan 0.000 0.507 141 W N 0.986 122.361 121.300 0.125 0.000 2.342 141 W HA -0.245 4.415 4.660 -0.001 0.000 0.297 141 W C 1.668 178.075 176.519 -0.186 0.000 1.213 141 W CA 2.189 59.483 57.345 -0.085 0.000 1.251 141 W CB -0.318 29.022 29.460 -0.201 0.000 1.136 141 W HN 0.123 nan 8.180 nan 0.000 0.526 142 L N -0.857 120.346 121.223 -0.032 0.000 2.275 142 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 142 L C 1.979 178.598 176.870 -0.419 0.000 1.119 142 L CA 1.223 55.903 54.840 -0.267 0.000 0.790 142 L CB -0.804 41.086 42.059 -0.281 0.000 0.919 142 L HN 0.088 nan 8.230 nan 0.000 0.443 143 H N -1.021 117.799 119.070 -0.417 0.000 2.535 143 H HA 0.128 4.684 4.556 -0.001 0.000 0.273 143 H C 0.805 175.858 175.328 -0.459 0.000 0.983 143 H CA -0.533 55.267 56.048 -0.413 0.000 1.238 143 H CB 0.338 29.849 29.762 -0.419 0.000 1.412 143 H HN 0.147 nan 8.280 nan 0.000 0.562 144 L N 2.017 122.961 121.223 -0.465 0.000 2.482 144 L HA 0.062 4.401 4.340 -0.001 0.000 0.273 144 L C -1.902 174.726 176.870 -0.404 0.000 1.228 144 L CA -2.007 52.542 54.840 -0.486 0.000 0.827 144 L CB 0.048 41.733 42.059 -0.624 0.000 1.099 144 L HN -0.002 nan 8.230 nan 0.000 0.494 145 P HA -0.076 nan 4.420 nan 0.000 0.265 145 P C 0.677 177.810 177.300 -0.278 0.000 1.187 145 P CA -0.055 62.900 63.100 -0.242 0.000 0.766 145 P CB 0.502 32.089 31.700 -0.188 0.000 0.820 146 I N 2.760 123.204 120.570 -0.211 0.000 2.248 146 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 146 I C 1.888 177.910 176.117 -0.158 0.000 1.107 146 I CA 1.760 62.950 61.300 -0.184 0.000 1.373 146 I CB -0.659 37.288 38.000 -0.088 0.000 1.055 146 I HN 0.451 nan 8.210 nan 0.000 0.418 147 E N -0.259 119.862 120.200 -0.132 0.000 2.110 147 E HA -0.291 4.058 4.350 -0.001 0.000 0.193 147 E C 2.277 178.812 176.600 -0.107 0.000 0.988 147 E CA 1.073 57.417 56.400 -0.094 0.000 0.804 147 E CB -0.039 29.607 29.700 -0.090 0.000 0.745 147 E HN 0.322 nan 8.360 nan 0.000 0.458 148 R N 1.423 121.810 120.500 -0.187 0.000 2.062 148 R HA -0.059 4.280 4.340 -0.001 0.000 0.226 148 R C 1.925 178.079 176.300 -0.244 0.000 1.125 148 R CA 1.621 57.601 56.100 -0.201 0.000 0.966 148 R CB -0.173 29.971 30.300 -0.260 0.000 0.861 148 R HN -0.042 nan 8.270 nan 0.000 0.433 149 K N 0.486 120.599 120.400 -0.477 0.000 2.044 149 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 149 K C 2.111 178.593 176.600 -0.197 0.000 1.049 149 K CA 2.267 58.150 56.287 -0.672 0.000 0.927 149 K CB -0.169 31.617 32.500 -1.190 0.000 0.713 149 K HN 0.150 nan 8.250 nan 0.000 0.443 150 K N -0.205 120.156 120.400 -0.065 0.000 2.097 150 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 150 K C 2.273 178.891 176.600 0.030 0.000 1.049 150 K CA 1.199 57.535 56.287 0.081 0.000 0.933 150 K CB -0.219 32.320 32.500 0.066 0.000 0.717 150 K HN 0.308 nan 8.250 nan 0.000 0.442 151 H N 1.344 120.364 119.070 -0.084 0.000 2.321 151 H HA -0.130 4.425 4.556 -0.001 0.000 0.300 151 H C 1.142 176.370 175.328 -0.167 0.000 1.087 151 H CA 1.715 57.703 56.048 -0.099 0.000 1.319 151 H CB 0.270 29.970 29.762 -0.104 0.000 1.379 151 H HN 0.149 nan 8.280 nan 0.000 0.501 152 D N 0.513 120.826 120.400 -0.144 0.000 2.104 152 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 152 D C 2.304 178.156 176.300 -0.747 0.000 0.994 152 D CA 1.416 55.100 54.000 -0.527 0.000 0.830 152 D CB -0.542 40.050 40.800 -0.347 0.000 0.959 152 D HN 0.479 nan 8.370 nan 0.000 0.452 153 A N 0.814 123.516 122.820 -0.197 0.000 1.902 153 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 153 A C 1.993 179.648 177.584 0.119 0.000 1.181 153 A CA 2.123 54.219 52.037 0.098 0.000 0.623 153 A CB -0.965 18.022 19.000 -0.023 0.000 0.818 153 A HN 0.349 nan 8.150 nan 0.000 0.443 154 N N -0.609 118.071 118.700 -0.033 0.000 2.069 154 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 154 N C 1.870 177.337 175.510 -0.071 0.000 1.031 154 N CA 1.977 55.003 53.050 -0.040 0.000 0.852 154 N CB -0.250 38.180 38.487 -0.095 0.000 1.018 154 N HN 0.464 nan 8.380 nan 0.000 0.423 155 Q N -0.540 119.119 119.800 -0.235 0.000 2.050 155 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 155 Q C 1.832 177.846 176.000 0.024 0.000 0.980 155 Q CA 1.233 56.921 55.803 -0.191 0.000 0.840 155 Q CB -0.550 27.996 28.738 -0.320 0.000 0.898 155 Q HN 0.628 nan 8.270 nan 0.000 0.424 156 W N 1.546 122.904 121.300 0.097 0.000 2.358 156 W HA -0.109 4.551 4.660 -0.001 0.000 0.303 156 W C 2.100 178.667 176.519 0.078 0.000 1.208 156 W CA 0.764 58.173 57.345 0.107 0.000 1.274 156 W CB -0.722 28.837 29.460 0.164 0.000 1.138 156 W HN 0.367 nan 8.180 nan 0.000 0.515 157 Q N 0.143 120.133 119.800 0.317 0.000 2.172 157 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 157 Q C 2.200 178.267 176.000 0.112 0.000 0.964 157 Q CA 1.362 57.283 55.803 0.197 0.000 0.855 157 Q CB -0.376 28.488 28.738 0.210 0.000 0.918 157 Q HN 0.238 nan 8.270 nan 0.000 0.444 158 K N 0.911 121.366 120.400 0.092 0.000 2.103 158 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 158 K C 2.126 178.756 176.600 0.050 0.000 1.048 158 K CA 1.645 57.960 56.287 0.047 0.000 0.930 158 K CB -0.149 32.361 32.500 0.017 0.000 0.716 158 K HN 0.187 nan 8.250 nan 0.000 0.444 159 S N 0.450 116.203 115.700 0.088 0.000 2.440 159 S HA -0.108 4.362 4.470 -0.001 0.000 0.238 159 S C 1.651 176.274 174.600 0.039 0.000 1.010 159 S CA 0.966 59.217 58.200 0.085 0.000 0.972 159 S CB -0.300 62.983 63.200 0.139 0.000 0.774 159 S HN 0.406 nan 8.310 nan 0.000 0.501 160 L N 0.459 121.692 121.223 0.017 0.000 2.640 160 L HA 0.319 4.659 4.340 -0.001 0.000 0.230 160 L C 2.373 179.177 176.870 -0.110 0.000 1.123 160 L CA 0.075 54.873 54.840 -0.069 0.000 0.900 160 L CB -0.212 41.838 42.059 -0.016 0.000 1.146 160 L HN 0.306 nan 8.230 nan 0.000 0.484 161 K N 1.682 122.050 120.400 -0.053 0.000 2.057 161 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 161 K C -0.659 175.896 176.600 -0.076 0.000 1.049 161 K CA 1.341 57.597 56.287 -0.053 0.000 0.931 161 K CB -0.566 31.920 32.500 -0.022 0.000 0.714 161 K HN 0.157 nan 8.250 nan 0.000 0.440 162 P HA -0.151 nan 4.420 nan 0.000 0.217 162 P C 1.339 178.560 177.300 -0.131 0.000 1.150 162 P CA 0.852 63.916 63.100 -0.059 0.000 0.832 162 P CB -0.001 31.704 31.700 0.008 0.000 0.787 163 L N -0.753 120.277 121.223 -0.322 0.000 2.056 163 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 163 L C 2.423 179.146 176.870 -0.244 0.000 1.078 163 L CA 2.025 56.582 54.840 -0.472 0.000 0.749 163 L CB -1.515 39.944 42.059 -1.000 0.000 0.901 163 L HN -0.106 nan 8.230 nan 0.000 0.433 164 S N -0.629 114.962 115.700 -0.182 0.000 2.356 164 S HA -0.206 4.264 4.470 -0.001 0.000 0.223 164 S C 1.732 176.283 174.600 -0.083 0.000 1.032 164 S CA 1.564 59.696 58.200 -0.113 0.000 1.005 164 S CB -0.530 62.617 63.200 -0.088 0.000 0.867 164 S HN 0.612 nan 8.310 nan 0.000 0.449 165 D N 1.518 121.876 120.400 -0.070 0.000 2.104 165 D HA -0.048 4.591 4.640 -0.001 0.000 0.194 165 D C 2.235 178.522 176.300 -0.021 0.000 0.994 165 D CA 1.465 55.441 54.000 -0.040 0.000 0.830 165 D CB -0.747 40.037 40.800 -0.028 0.000 0.959 165 D HN 0.506 nan 8.370 nan 0.000 0.452 166 A N 0.402 123.204 122.820 -0.030 0.000 1.873 166 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 166 A C 2.158 179.742 177.584 0.001 0.000 1.186 166 A CA 1.012 53.049 52.037 -0.001 0.000 0.616 166 A CB -0.712 18.278 19.000 -0.017 0.000 0.823 166 A HN 0.233 nan 8.150 nan 0.000 0.442 167 L N -0.364 120.818 121.223 -0.069 0.000 2.056 167 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 167 L C 2.502 179.381 176.870 0.014 0.000 1.078 167 L CA 2.687 57.472 54.840 -0.092 0.000 0.749 167 L CB -0.979 40.989 42.059 -0.150 0.000 0.901 167 L HN 0.369 nan 8.230 nan 0.000 0.433 168 T N -0.149 114.401 114.554 -0.006 0.000 2.720 168 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 168 T C 1.771 176.485 174.700 0.023 0.000 1.037 168 T CA 1.787 63.888 62.100 0.002 0.000 1.144 168 T CB -0.390 68.463 68.868 -0.026 0.000 0.864 168 T HN 0.263 nan 8.240 nan 0.000 0.444 169 L N -0.309 120.938 121.223 0.040 0.000 2.027 169 L HA 0.105 4.444 4.340 -0.001 0.000 0.206 169 L C 2.100 179.020 176.870 0.084 0.000 1.074 169 L CA 1.545 56.415 54.840 0.050 0.000 0.745 169 L CB -0.796 41.300 42.059 0.061 0.000 0.898 169 L HN 0.433 nan 8.230 nan 0.000 0.433 170 W N -0.093 121.188 121.300 -0.031 0.000 2.358 170 W HA -0.196 4.463 4.660 -0.001 0.000 0.303 170 W C 2.193 178.713 176.519 0.002 0.000 1.208 170 W CA 1.975 59.313 57.345 -0.012 0.000 1.274 170 W CB -0.190 29.230 29.460 -0.066 0.000 1.138 170 W HN 0.129 nan 8.180 nan 0.000 0.515 171 L N 0.789 122.081 121.223 0.115 0.000 2.083 171 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 171 L C 2.694 179.480 176.870 -0.140 0.000 1.083 171 L CA 1.863 56.678 54.840 -0.040 0.000 0.752 171 L CB -0.987 41.136 42.059 0.108 0.000 0.899 171 L HN -0.043 nan 8.230 nan 0.000 0.433 172 K N 0.729 121.084 120.400 -0.075 0.000 2.032 172 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 172 K C 2.084 178.624 176.600 -0.101 0.000 1.048 172 K CA 1.562 57.809 56.287 -0.067 0.000 0.927 172 K CB -0.130 32.348 32.500 -0.037 0.000 0.712 172 K HN 0.266 nan 8.250 nan 0.000 0.441 173 L N 0.175 121.317 121.223 -0.136 0.000 2.156 173 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 173 L C 2.608 179.345 176.870 -0.222 0.000 1.095 173 L CA 0.862 55.639 54.840 -0.106 0.000 0.770 173 L CB -0.425 41.627 42.059 -0.012 0.000 0.914 173 L HN 0.269 nan 8.230 nan 0.000 0.439 174 A N 0.226 122.759 122.820 -0.479 0.000 1.929 174 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 174 A C 2.395 179.817 177.584 -0.271 0.000 1.176 174 A CA 1.118 52.841 52.037 -0.525 0.000 0.628 174 A CB -0.343 18.033 19.000 -1.041 0.000 0.816 174 A HN 0.278 nan 8.150 nan 0.000 0.444 175 R N -0.626 119.752 120.500 -0.203 0.000 2.115 175 R HA -0.064 4.275 4.340 -0.001 0.000 0.226 175 R C 1.665 177.938 176.300 -0.045 0.000 1.100 175 R CA 1.221 57.262 56.100 -0.099 0.000 0.980 175 R CB -0.096 30.179 30.300 -0.043 0.000 0.875 175 R HN 0.359 nan 8.270 nan 0.000 0.445 176 E N -0.538 119.644 120.200 -0.031 0.000 2.274 176 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 176 E C 1.479 178.110 176.600 0.052 0.000 0.996 176 E CA 1.174 57.591 56.400 0.029 0.000 0.840 176 E CB -0.012 29.702 29.700 0.024 0.000 0.772 176 E HN 0.304 nan 8.360 nan 0.000 0.491 177 T N -1.183 113.373 114.554 0.004 0.000 3.065 177 T HA 0.194 4.543 4.350 -0.001 0.000 0.252 177 T C 1.049 175.748 174.700 -0.001 0.000 1.099 177 T CA 0.390 62.497 62.100 0.011 0.000 1.063 177 T CB 0.249 69.106 68.868 -0.020 0.000 0.948 177 T HN 0.133 nan 8.240 nan 0.000 0.506 178 G N 0.767 109.542 108.800 -0.041 0.000 2.390 178 G HA2 0.454 4.414 3.960 -0.001 0.000 0.270 178 G HA3 0.454 4.414 3.960 -0.001 0.000 0.270 178 G C -1.264 173.602 174.900 -0.056 0.000 1.211 178 G CA -0.270 44.764 45.100 -0.109 0.000 0.842 178 G HN 0.332 nan 8.290 nan 0.000 0.519 179 H N 0.678 119.614 119.070 -0.223 0.000 2.538 179 H HA 0.432 4.988 4.556 -0.001 0.000 0.353 179 H C -0.716 174.471 175.328 -0.235 0.000 1.109 179 H CA -0.807 55.137 56.048 -0.174 0.000 1.192 179 H CB 1.127 30.869 29.762 -0.034 0.000 1.555 179 H HN 0.356 nan 8.280 nan 0.000 0.518 180 F N 3.283 123.106 119.950 -0.212 0.000 2.506 180 F HA 0.213 4.739 4.527 -0.001 0.000 0.371 180 F C 0.634 176.364 175.800 -0.117 0.000 1.078 180 F CA 0.133 58.011 58.000 -0.202 0.000 1.195 180 F CB 0.401 39.206 39.000 -0.324 0.000 1.099 180 F HN 0.182 nan 8.300 nan 0.000 0.548 181 K N 3.290 123.717 120.400 0.045 0.000 2.323 181 K HA 0.630 4.949 4.320 -0.001 0.000 0.259 181 K C -0.355 176.203 176.600 -0.069 0.000 0.947 181 K CA -0.942 55.350 56.287 0.008 0.000 0.819 181 K CB 1.896 34.401 32.500 0.008 0.000 1.109 181 K HN 0.652 nan 8.250 nan 0.000 0.429 182 A N 3.424 126.203 122.820 -0.069 0.000 2.567 182 A HA 0.001 4.320 4.320 -0.001 0.000 0.240 182 A C -0.059 177.386 177.584 -0.231 0.000 1.053 182 A CA 0.434 52.388 52.037 -0.139 0.000 0.755 182 A CB 0.193 19.153 19.000 -0.067 0.000 0.978 182 A HN 0.598 nan 8.150 nan 0.000 0.507 183 Q N 0.426 119.938 119.800 -0.479 0.000 2.892 183 Q HA 0.647 4.986 4.340 -0.001 0.000 0.307 183 Q C -1.131 174.642 176.000 -0.378 0.000 1.039 183 Q CA -0.680 54.808 55.803 -0.526 0.000 0.792 183 Q CB 1.986 30.071 28.738 -1.089 0.000 1.504 183 Q HN 0.663 nan 8.270 nan 0.000 0.487 184 I N 0.612 121.140 120.570 -0.070 0.000 2.610 184 I HA 0.468 4.638 4.170 -0.001 0.000 0.289 184 I C -1.452 174.916 176.117 0.418 0.000 1.163 184 I CA -0.513 60.883 61.300 0.161 0.000 1.044 184 I CB 1.719 39.782 38.000 0.105 0.000 1.251 184 I HN 0.655 nan 8.210 nan 0.000 0.424 185 A N 8.347 131.438 122.820 0.451 0.000 2.880 185 A HA 0.501 4.820 4.320 -0.001 0.000 0.328 185 A C 0.219 177.945 177.584 0.236 0.000 1.440 185 A CA -0.692 51.613 52.037 0.447 0.000 1.068 185 A CB -0.233 19.074 19.000 0.512 0.000 1.163 185 A HN 0.640 nan 8.150 nan 0.000 0.510 186 R N 1.810 122.443 120.500 0.223 0.000 2.489 186 R HA 0.442 4.782 4.340 -0.001 0.000 0.287 186 R C 0.734 177.118 176.300 0.141 0.000 1.053 186 R CA 0.310 56.493 56.100 0.138 0.000 1.036 186 R CB 0.129 30.499 30.300 0.118 0.000 0.966 186 R HN 1.459 nan 8.270 nan 0.000 0.432 187 A N 2.455 125.324 122.820 0.083 0.000 2.783 187 A HA -0.186 4.134 4.320 -0.001 0.000 0.292 187 A C 1.391 179.048 177.584 0.122 0.000 1.495 187 A CA 1.100 53.182 52.037 0.075 0.000 0.787 187 A CB -2.099 16.938 19.000 0.061 0.000 1.017 187 A HN 1.837 nan 8.150 nan 0.000 0.516 188 G N -3.362 105.514 108.800 0.128 0.000 2.155 188 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.257 188 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.257 188 G C 0.035 175.145 174.900 0.350 0.000 0.983 188 G CA 0.814 46.037 45.100 0.205 0.000 0.676 188 G HN 2.158 nan 8.290 nan 0.000 0.528 189 F N -0.162 119.893 119.950 0.175 0.000 2.540 189 F HA 0.780 5.306 4.527 -0.001 0.000 0.317 189 F C -0.705 175.253 175.800 0.265 0.000 1.104 189 F CA -1.870 56.217 58.000 0.145 0.000 0.913 189 F CB 1.395 40.428 39.000 0.054 0.000 1.170 189 F HN 0.095 nan 8.300 nan 0.000 0.450 190 F N 5.406 124.982 119.950 -0.622 0.000 2.578 190 F HA 0.568 5.095 4.527 -0.001 0.000 0.311 190 F C -1.494 173.922 175.800 -0.641 0.000 1.094 190 F CA -0.251 57.572 58.000 -0.294 0.000 0.923 190 F CB 1.789 40.864 39.000 0.126 0.000 1.230 190 F HN 0.584 nan 8.300 nan 0.000 0.450 191 Q N 3.759 122.953 119.800 -1.009 0.000 2.379 191 Q HA 0.649 4.988 4.340 -0.001 0.000 0.278 191 Q C -1.765 173.602 176.000 -1.055 0.000 1.068 191 Q CA -0.506 54.810 55.803 -0.813 0.000 0.816 191 Q CB 2.392 30.952 28.738 -0.297 0.000 1.387 191 Q HN 0.860 nan 8.270 nan 0.000 0.413 192 S N 1.366 116.456 115.700 -1.018 0.000 3.070 192 S HA 0.608 5.077 4.470 -0.001 0.000 0.320 192 S C -2.149 172.019 174.600 -0.720 0.000 1.215 192 S CA -0.193 57.548 58.200 -0.764 0.000 0.956 192 S CB 1.192 64.103 63.200 -0.483 0.000 1.337 192 S HN 0.797 nan 8.310 nan 0.000 0.639 193 D N 0.085 120.276 120.400 -0.349 0.000 2.936 193 D HA 0.628 5.268 4.640 -0.001 0.000 0.238 193 D C -0.999 175.427 176.300 0.210 0.000 1.248 193 D CA -0.529 53.427 54.000 -0.074 0.000 0.903 193 D CB 1.557 42.334 40.800 -0.038 0.000 1.544 193 D HN 0.591 nan 8.370 nan 0.000 0.543 194 A N 2.689 125.748 122.820 0.399 0.000 2.253 194 A HA 0.425 4.744 4.320 -0.001 0.000 0.316 194 A C -0.590 177.104 177.584 0.184 0.000 1.327 194 A CA -0.896 51.345 52.037 0.339 0.000 0.917 194 A CB 0.385 19.588 19.000 0.339 0.000 1.162 194 A HN 0.585 nan 8.150 nan 0.000 0.535 195 D N 3.229 123.706 120.400 0.127 0.000 2.336 195 D HA 0.168 4.807 4.640 -0.001 0.000 0.249 195 D C 0.129 176.473 176.300 0.074 0.000 1.213 195 D CA 0.141 54.191 54.000 0.084 0.000 0.870 195 D CB 0.776 41.611 40.800 0.060 0.000 1.076 195 D HN 0.732 nan 8.370 nan 0.000 0.483 196 E N -0.735 119.506 120.200 0.069 0.000 3.547 196 E HA -0.238 4.112 4.350 -0.001 0.000 0.300 196 E C -0.034 176.612 176.600 0.076 0.000 0.857 196 E CA 0.617 57.056 56.400 0.064 0.000 1.039 196 E CB -0.950 28.783 29.700 0.055 0.000 1.524 196 E HN 0.639 nan 8.360 nan 0.000 0.457 197 A N 0.609 123.477 122.820 0.079 0.000 2.386 197 A HA 0.313 4.633 4.320 -0.001 0.000 0.248 197 A C 1.027 178.653 177.584 0.070 0.000 1.082 197 A CA -0.009 52.069 52.037 0.069 0.000 0.789 197 A CB 0.371 19.402 19.000 0.053 0.000 1.025 197 A HN 0.202 nan 8.150 nan 0.000 0.490 198 N N -0.054 118.701 118.700 0.091 0.000 2.510 198 N HA 0.203 4.943 4.740 -0.001 0.000 0.186 198 N C -0.280 175.261 175.510 0.051 0.000 1.051 198 N CA 0.829 53.944 53.050 0.109 0.000 0.877 198 N CB 0.319 38.981 38.487 0.292 0.000 1.183 198 N HN 0.662 nan 8.380 nan 0.000 0.443 199 I N 1.585 122.175 120.570 0.033 0.000 2.582 199 I HA 0.341 4.511 4.170 -0.001 0.000 0.292 199 I C -0.841 175.245 176.117 -0.051 0.000 1.066 199 I CA -0.624 60.671 61.300 -0.008 0.000 1.053 199 I CB 2.761 40.773 38.000 0.020 0.000 1.241 199 I HN -0.264 nan 8.210 nan 0.000 0.421 200 L N 5.772 126.971 121.223 -0.040 0.000 2.295 200 L HA 0.580 4.919 4.340 -0.001 0.000 0.285 200 L C -0.248 176.654 176.870 0.054 0.000 1.035 200 L CA -0.627 54.190 54.840 -0.039 0.000 0.806 200 L CB 1.167 43.187 42.059 -0.064 0.000 1.214 200 L HN 0.509 nan 8.230 nan 0.000 0.426 201 R N 4.065 124.594 120.500 0.048 0.000 2.360 201 R HA 0.627 4.966 4.340 -0.001 0.000 0.318 201 R C -1.436 175.106 176.300 0.403 0.000 0.950 201 R CA -0.865 55.350 56.100 0.192 0.000 0.837 201 R CB 1.685 32.029 30.300 0.074 0.000 1.165 201 R HN 0.333 nan 8.270 nan 0.000 0.458 202 L N 2.802 124.343 121.223 0.529 0.000 2.334 202 L HA 0.423 4.762 4.340 -0.001 0.000 0.276 202 L C -0.122 177.155 176.870 0.678 0.000 1.014 202 L CA -0.369 54.823 54.840 0.587 0.000 0.815 202 L CB 1.536 43.896 42.059 0.502 0.000 1.268 202 L HN 0.493 nan 8.230 nan 0.000 0.428 203 H N 3.948 123.227 119.070 0.348 0.000 2.646 203 H HA 0.601 5.157 4.556 -0.001 0.000 0.328 203 H C -1.012 174.448 175.328 0.220 0.000 0.998 203 H CA -0.610 55.534 56.048 0.159 0.000 1.225 203 H CB 1.845 31.547 29.762 -0.101 0.000 1.457 203 H HN 0.403 nan 8.280 nan 0.000 0.505 204 I N 5.427 126.160 120.570 0.272 0.000 2.418 204 I HA 0.250 4.419 4.170 -0.001 0.000 0.287 204 I C -2.308 173.839 176.117 0.050 0.000 1.008 204 I CA -2.246 59.176 61.300 0.203 0.000 1.104 204 I CB 1.986 40.098 38.000 0.187 0.000 1.264 204 I HN 0.331 nan 8.210 nan 0.000 0.438 208 Y N 1.872 122.120 120.300 -0.087 0.000 2.523 208 Y HA 0.213 4.763 4.550 -0.001 0.000 0.279 208 Y C 1.498 177.390 175.900 -0.013 0.000 1.139 208 Y CA 0.692 58.750 58.100 -0.071 0.000 1.296 208 Y CB 0.651 39.028 38.460 -0.139 0.000 1.045 208 Y HN 0.410 nan 8.280 nan 0.000 0.538 209 G N 1.579 110.469 108.800 0.149 0.000 2.321 209 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.287 209 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.287 209 G C 0.082 175.128 174.900 0.243 0.000 1.018 209 G CA 0.540 45.759 45.100 0.198 0.000 0.855 209 G HN 0.342 nan 8.290 nan 0.000 0.507 210 V N -2.526 117.512 119.914 0.207 0.000 2.975 210 V HA 0.956 5.075 4.120 -0.001 0.000 0.318 210 V C -0.124 176.134 176.094 0.274 0.000 1.077 210 V CA -1.380 61.017 62.300 0.162 0.000 1.000 210 V CB 1.625 33.470 31.823 0.036 0.000 1.066 210 V HN 1.036 nan 8.190 nan 0.000 0.452 211 Y N 0.789 121.213 120.300 0.207 0.000 2.499 211 Y HA 1.002 5.552 4.550 -0.001 0.000 0.347 211 Y C -2.927 172.939 175.900 -0.057 0.000 0.987 211 Y CA -2.785 55.372 58.100 0.095 0.000 1.044 211 Y CB 1.643 40.135 38.460 0.054 0.000 1.245 211 Y HN 0.558 nan 8.280 nan 0.000 0.461 215 S N 2.888 118.569 115.700 -0.032 0.000 2.667 215 S HA 1.026 5.495 4.470 -0.001 0.000 0.292 215 S C -0.480 174.215 174.600 0.158 0.000 1.126 215 S CA -0.676 57.570 58.200 0.076 0.000 0.881 215 S CB 2.689 65.914 63.200 0.043 0.000 1.132 215 S HN 1.056 nan 8.310 nan 0.000 0.492 216 G N -0.478 108.425 108.800 0.171 0.000 2.704 216 G HA2 0.618 4.577 3.960 -0.001 0.000 0.293 216 G HA3 0.618 4.577 3.960 -0.001 0.000 0.293 216 G C -2.320 172.739 174.900 0.263 0.000 1.421 216 G CA -0.556 44.682 45.100 0.231 0.000 0.870 216 G HN 0.756 nan 8.290 nan 0.000 0.492 217 H N 0.430 119.567 119.070 0.111 0.000 3.149 217 H HA 0.367 4.922 4.556 -0.001 0.000 0.334 217 H C 0.687 176.057 175.328 0.071 0.000 1.000 217 H CA -0.425 55.668 56.048 0.075 0.000 1.415 217 H CB 1.257 31.052 29.762 0.056 0.000 1.819 217 H HN 0.844 nan 8.280 nan 0.000 0.486 218 K N 1.671 122.087 120.400 0.026 0.000 4.289 218 K HA -0.334 3.985 4.320 -0.001 0.000 0.230 218 K C 0.200 176.844 176.600 0.073 0.000 0.717 218 K CA 1.924 58.212 56.287 0.002 0.000 0.703 218 K CB -0.962 31.516 32.500 -0.038 0.000 0.779 218 K HN 0.433 nan 8.250 nan 0.000 0.801 219 N N 1.372 120.122 118.700 0.083 0.000 2.184 219 N HA 0.141 4.881 4.740 -0.001 0.000 0.206 219 N C -0.513 175.094 175.510 0.162 0.000 1.151 219 N CA 0.167 53.286 53.050 0.116 0.000 0.878 219 N CB 0.574 39.108 38.487 0.078 0.000 1.014 219 N HN 0.159 nan 8.380 nan 0.000 0.512 220 R N 0.299 120.889 120.500 0.150 0.000 2.540 220 R HA 0.455 4.794 4.340 -0.001 0.000 0.287 220 R C -0.892 175.540 176.300 0.219 0.000 0.980 220 R CA -0.610 55.547 56.100 0.096 0.000 0.966 220 R CB 1.115 31.434 30.300 0.032 0.000 1.106 220 R HN 0.009 nan 8.270 nan 0.000 0.480 221 F N -0.859 119.137 119.950 0.076 0.000 2.599 221 F HA 0.832 5.358 4.527 -0.001 0.000 0.311 221 F C -1.190 174.612 175.800 0.003 0.000 1.076 221 F CA -1.290 56.751 58.000 0.068 0.000 0.937 221 F CB 1.680 40.745 39.000 0.109 0.000 1.282 221 F HN 0.461 nan 8.300 nan 0.000 0.460 222 A N 2.785 125.671 122.820 0.110 0.000 2.371 222 A HA 0.824 5.143 4.320 -0.001 0.000 0.311 222 A C -1.262 176.240 177.584 -0.137 0.000 1.068 222 A CA -0.770 51.196 52.037 -0.118 0.000 0.744 222 A CB 0.967 19.940 19.000 -0.046 0.000 1.239 222 A HN 0.789 nan 8.150 nan 0.000 0.435 223 I N 2.183 122.566 120.570 -0.312 0.000 2.382 223 I HA 0.350 4.519 4.170 -0.001 0.000 0.285 223 I C -0.016 175.734 176.117 -0.610 0.000 1.007 223 I CA -0.347 60.704 61.300 -0.416 0.000 1.142 223 I CB 1.620 39.421 38.000 -0.332 0.000 1.289 223 I HN 0.699 nan 8.210 nan 0.000 0.453 224 K N 6.915 127.013 120.400 -0.504 0.000 2.307 224 K HA 0.545 4.864 4.320 -0.001 0.000 0.263 224 K C -1.096 175.213 176.600 -0.486 0.000 0.973 224 K CA -0.406 55.694 56.287 -0.311 0.000 0.846 224 K CB 1.109 33.579 32.500 -0.050 0.000 1.100 224 K HN 0.211 nan 8.250 nan 0.000 0.438 228 F N 2.006 122.071 119.950 0.191 0.000 2.161 228 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 228 F C 2.018 177.925 175.800 0.179 0.000 1.089 228 F CA 2.612 60.803 58.000 0.318 0.000 1.282 228 F CB 0.288 39.453 39.000 0.275 0.000 1.010 228 F HN 0.813 nan 8.300 nan 0.000 0.485 229 E N 0.744 120.992 120.200 0.080 0.000 2.110 229 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 229 E C 0.961 177.501 176.600 -0.100 0.000 0.988 229 E CA 1.628 58.009 56.400 -0.032 0.000 0.804 229 E CB -0.371 29.372 29.700 0.070 0.000 0.745 229 E HN 0.646 nan 8.360 nan 0.000 0.458 230 N N -1.720 116.950 118.700 -0.050 0.000 2.194 230 N HA 0.089 4.828 4.740 -0.001 0.000 0.231 230 N C 1.121 176.613 175.510 -0.030 0.000 1.247 230 N CA 0.778 53.801 53.050 -0.045 0.000 0.884 230 N CB 0.391 38.867 38.487 -0.017 0.000 1.146 230 N HN 0.164 nan 8.380 nan 0.000 0.516 231 G N 0.171 108.969 108.800 -0.004 0.000 2.228 231 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.270 231 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.270 231 G C 0.072 174.977 174.900 0.009 0.000 0.976 231 G CA 0.971 46.104 45.100 0.055 0.000 0.636 231 G HN 0.609 nan 8.290 nan 0.000 0.542 232 Q N 0.464 120.257 119.800 -0.013 0.000 2.368 232 Q HA 0.699 5.038 4.340 -0.001 0.000 0.237 232 Q C 0.700 176.673 176.000 -0.045 0.000 0.987 232 Q CA 0.520 56.310 55.803 -0.021 0.000 0.896 232 Q CB 0.828 29.559 28.738 -0.011 0.000 1.241 232 Q HN 0.956 nan 8.270 nan 0.000 0.485 233 A N 1.521 124.320 122.820 -0.034 0.000 2.488 233 A HA 0.198 4.517 4.320 -0.001 0.000 0.249 233 A C -0.211 177.362 177.584 -0.020 0.000 1.083 233 A CA -0.347 51.668 52.037 -0.036 0.000 0.768 233 A CB -0.187 18.804 19.000 -0.014 0.000 1.017 233 A HN 0.849 nan 8.150 nan 0.000 0.496 234 C N 3.196 122.486 119.300 -0.016 0.000 2.536 234 C HA 0.569 5.029 4.460 -0.001 0.000 0.396 234 C C 1.294 176.295 174.990 0.018 0.000 1.279 234 C CA 0.237 59.254 59.018 -0.001 0.000 2.148 234 C CB -0.041 27.695 27.740 -0.005 0.000 2.584 234 C HN 1.139 nan 8.230 nan 0.000 0.579 235 S N 4.611 120.317 115.700 0.010 0.000 2.809 235 S HA 0.327 4.796 4.470 -0.001 0.000 0.248 235 S C -0.357 174.248 174.600 0.009 0.000 1.071 235 S CA -0.454 57.758 58.200 0.020 0.000 1.059 235 S CB -0.191 63.018 63.200 0.014 0.000 0.923 235 S HN 0.880 nan 8.310 nan 0.000 0.516 236 Q N 1.116 120.905 119.800 -0.018 0.000 2.297 236 Q HA 0.405 4.744 4.340 -0.001 0.000 0.269 236 Q C -1.190 174.758 176.000 -0.086 0.000 1.051 236 Q CA -0.675 55.106 55.803 -0.036 0.000 0.869 236 Q CB 0.829 29.549 28.738 -0.031 0.000 1.346 236 Q HN 0.283 nan 8.270 nan 0.000 0.457 237 D N 1.203 121.563 120.400 -0.066 0.000 2.434 237 D HA 0.110 4.749 4.640 -0.001 0.000 0.252 237 D C -0.607 175.521 176.300 -0.287 0.000 1.185 237 D CA 0.399 54.350 54.000 -0.082 0.000 0.886 237 D CB 0.556 41.352 40.800 -0.007 0.000 1.148 237 D HN 0.048 nan 8.370 nan 0.000 0.483 238 V N 3.806 123.503 119.914 -0.360 0.000 2.409 238 V HA 0.181 4.301 4.120 -0.001 0.000 0.291 238 V C 0.339 176.309 176.094 -0.205 0.000 1.020 238 V CA -0.797 61.038 62.300 -0.774 0.000 0.848 238 V CB 1.682 32.805 31.823 -1.168 0.000 0.990 238 V HN 0.329 nan 8.190 nan 0.000 0.430 239 E N 5.324 125.509 120.200 -0.025 0.000 2.197 239 E HA 0.679 5.029 4.350 -0.001 0.000 0.281 239 E C -1.098 175.694 176.600 0.320 0.000 0.995 239 E CA -0.304 56.209 56.400 0.188 0.000 0.808 239 E CB 1.958 31.769 29.700 0.184 0.000 1.093 239 E HN 0.597 nan 8.360 nan 0.000 0.394 240 F N -0.977 118.968 119.950 -0.008 0.000 2.713 240 F HA 0.441 4.968 4.527 -0.001 0.000 0.311 240 F C -1.010 174.806 175.800 0.026 0.000 1.141 240 F CA -1.262 56.753 58.000 0.025 0.000 0.939 240 F CB 1.036 40.054 39.000 0.030 0.000 1.325 240 F HN 0.092 nan 8.300 nan 0.000 0.453 241 E N 1.849 122.086 120.200 0.061 0.000 2.191 241 E HA 0.544 4.893 4.350 -0.001 0.000 0.278 241 E C -1.668 175.018 176.600 0.142 0.000 0.972 241 E CA -0.905 55.484 56.400 -0.018 0.000 0.804 241 E CB 2.717 32.421 29.700 0.007 0.000 1.110 241 E HN 0.651 nan 8.360 nan 0.000 0.394 242 L N 1.737 122.970 121.223 0.017 0.000 2.376 242 L HA 0.545 4.885 4.340 -0.001 0.000 0.275 242 L C -1.369 175.471 176.870 -0.049 0.000 0.987 242 L CA -0.574 54.316 54.840 0.085 0.000 0.828 242 L CB 1.561 43.588 42.059 -0.054 0.000 1.249 242 L HN 0.551 nan 8.230 nan 0.000 0.409 243 A N 5.194 127.845 122.820 -0.281 0.000 2.287 243 A HA 0.733 5.052 4.320 -0.001 0.000 0.317 243 A C -1.081 176.337 177.584 -0.277 0.000 1.220 243 A CA -0.552 51.160 52.037 -0.541 0.000 0.835 243 A CB 1.120 19.284 19.000 -1.394 0.000 1.180 243 A HN 0.504 nan 8.150 nan 0.000 0.500 244 V N 2.500 122.324 119.914 -0.150 0.000 2.364 244 V HA 0.327 4.446 4.120 -0.001 0.000 0.272 244 V C 0.147 176.188 176.094 -0.087 0.000 1.036 244 V CA -0.408 61.841 62.300 -0.084 0.000 0.880 244 V CB 0.106 31.936 31.823 0.013 0.000 0.991 244 V HN 1.023 nan 8.190 nan 0.000 0.460 245 C N 0.000 119.249 119.300 -0.084 0.000 2.653 245 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 245 C CA 0.000 58.970 59.018 -0.080 0.000 1.963 245 C CB 0.000 27.669 27.740 -0.119 0.000 2.134 245 C HN 0.000 nan 8.230 nan 0.000 0.568