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 1fvi_1_A DATA FIRST_RESID 2 DATA SEQUENCE AITKPLLAAT LENIEDVQFP CLATPKIAGI RSVKQTQMLS RTFKPIRNSV DATA SEQUENCE MNRLLTELLP EGSDGEISIE GATFQDTTSA VMTGHXXXXA KFSYYWFDYV DATA SEQUENCE TDDPLKKYID RVEDMKNYIT VHPHILEHAQ VKIIPLIPVE INNITELLQY DATA SEQUENCE ERDVLSKGFE GVMIRKPDGK YKFGRSTLKE GILLKMKQFK DAEATIISMT DATA SEQUENCE ALFKXXXXXX XXXXXXXXXX XXXSGKVEED VMGSIEVDYD GVVFSIGTGF DATA SEQUENCE DADQRRDFWQ NKESYIGKMV KFKYFEMXXX XXPRFPVFIG IR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.037 52.037 0.000 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 I N 2.304 122.811 120.570 -0.105 0.000 2.389 3 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 3 I C 1.453 177.419 176.117 -0.251 0.000 0.999 3 I CA -0.149 61.025 61.300 -0.209 0.000 1.129 3 I CB 2.393 40.405 38.000 0.020 0.000 1.288 3 I HN 0.938 nan 8.210 nan 0.000 0.444 4 T N 1.949 115.993 114.554 -0.849 0.000 3.044 4 T HA 0.156 4.506 4.350 -0.001 0.000 0.255 4 T C 0.415 174.814 174.700 -0.501 0.000 1.073 4 T CA 0.316 62.104 62.100 -0.519 0.000 1.125 4 T CB 0.162 68.663 68.868 -0.612 0.000 0.908 4 T HN 0.695 nan 8.240 nan 0.000 0.480 5 K N 0.168 120.213 120.400 -0.591 0.000 2.610 5 K HA 0.465 4.785 4.320 -0.001 0.000 0.278 5 K C -3.538 172.916 176.600 -0.243 0.000 0.964 5 K CA -1.995 53.811 56.287 -0.801 0.000 0.859 5 K CB 0.863 33.115 32.500 -0.413 0.000 1.434 5 K HN -0.184 nan 8.250 nan 0.000 0.410 6 P HA -0.000 nan 4.420 nan 0.000 0.270 6 P C -0.312 177.082 177.300 0.157 0.000 1.223 6 P CA -0.557 62.671 63.100 0.214 0.000 0.785 6 P CB 0.753 32.586 31.700 0.220 0.000 0.923 7 L N 2.784 124.051 121.223 0.074 0.000 2.360 7 L HA 0.253 4.593 4.340 -0.001 0.000 0.276 7 L C -0.241 176.568 176.870 -0.101 0.000 1.121 7 L CA -0.367 54.353 54.840 -0.201 0.000 0.845 7 L CB -0.154 41.512 42.059 -0.656 0.000 1.143 7 L HN 0.289 nan 8.230 nan 0.000 0.452 8 L N 4.438 125.603 121.223 -0.097 0.000 2.313 8 L HA 0.706 5.046 4.340 -0.001 0.000 0.268 8 L C -0.014 176.784 176.870 -0.119 0.000 1.010 8 L CA -0.756 54.035 54.840 -0.081 0.000 0.814 8 L CB 1.791 43.822 42.059 -0.047 0.000 1.304 8 L HN 0.642 nan 8.230 nan 0.000 0.441 9 A N 0.684 123.435 122.820 -0.115 0.000 2.306 9 A HA 0.847 5.167 4.320 -0.001 0.000 0.330 9 A C -0.314 177.209 177.584 -0.103 0.000 1.146 9 A CA -0.403 51.556 52.037 -0.130 0.000 0.827 9 A CB 1.345 20.254 19.000 -0.151 0.000 1.178 9 A HN 0.753 nan 8.150 nan 0.000 0.490 10 A N 0.683 123.439 122.820 -0.106 0.000 2.264 10 A HA 0.688 5.007 4.320 -0.001 0.000 0.304 10 A C 0.363 177.895 177.584 -0.086 0.000 1.100 10 A CA -0.277 51.708 52.037 -0.087 0.000 0.839 10 A CB 0.188 19.137 19.000 -0.086 0.000 1.121 10 A HN 0.785 nan 8.150 nan 0.000 0.496 11 T N 2.429 116.941 114.554 -0.070 0.000 2.806 11 T HA 0.366 4.716 4.350 -0.001 0.000 0.290 11 T C -0.180 174.484 174.700 -0.060 0.000 0.966 11 T CA -0.237 61.825 62.100 -0.064 0.000 1.060 11 T CB 0.667 69.504 68.868 -0.051 0.000 0.927 11 T HN 0.478 nan 8.240 nan 0.000 0.485 12 L N 4.091 125.277 121.223 -0.062 0.000 2.261 12 L HA 0.390 4.729 4.340 -0.001 0.000 0.289 12 L C 0.461 177.313 176.870 -0.029 0.000 1.059 12 L CA -0.014 54.793 54.840 -0.054 0.000 0.816 12 L CB 0.705 42.723 42.059 -0.067 0.000 1.191 12 L HN 0.725 nan 8.230 nan 0.000 0.431 13 E N 2.993 123.181 120.200 -0.020 0.000 2.162 13 E HA 0.034 4.383 4.350 -0.001 0.000 0.193 13 E C 0.086 176.696 176.600 0.016 0.000 0.953 13 E CA 0.276 56.674 56.400 -0.003 0.000 0.849 13 E CB 0.288 29.983 29.700 -0.008 0.000 0.810 13 E HN 0.560 nan 8.360 nan 0.000 0.470 14 N N 0.928 119.634 118.700 0.010 0.000 2.457 14 N HA 0.100 4.839 4.740 -0.001 0.000 0.250 14 N C 0.247 175.774 175.510 0.029 0.000 0.982 14 N CA -0.067 53.001 53.050 0.029 0.000 0.941 14 N CB 0.730 39.229 38.487 0.020 0.000 1.120 14 N HN 0.093 nan 8.380 nan 0.000 0.505 15 I N 2.616 123.223 120.570 0.063 0.000 2.530 15 I HA -0.190 3.980 4.170 -0.001 0.000 0.257 15 I C 1.062 177.229 176.117 0.083 0.000 1.179 15 I CA 1.266 62.606 61.300 0.068 0.000 1.440 15 I CB 0.264 38.320 38.000 0.094 0.000 1.087 15 I HN 0.632 nan 8.210 nan 0.000 0.440 16 E N 0.163 120.413 120.200 0.083 0.000 2.478 16 E HA -0.169 4.180 4.350 -0.001 0.000 0.198 16 E C 0.982 177.604 176.600 0.036 0.000 1.046 16 E CA 0.373 56.828 56.400 0.091 0.000 0.870 16 E CB -0.024 29.723 29.700 0.079 0.000 0.818 16 E HN 0.548 nan 8.360 nan 0.000 0.527 17 D N 0.489 120.883 120.400 -0.010 0.000 2.323 17 D HA -0.027 4.612 4.640 -0.001 0.000 0.209 17 D C 0.373 176.596 176.300 -0.128 0.000 0.973 17 D CA 0.274 54.241 54.000 -0.053 0.000 0.874 17 D CB 0.344 41.112 40.800 -0.053 0.000 0.930 17 D HN -0.063 nan 8.370 nan 0.000 0.521 18 V N 2.894 122.681 119.914 -0.211 0.000 2.540 18 V HA -0.066 4.054 4.120 -0.001 0.000 0.297 18 V C 0.612 176.374 176.094 -0.554 0.000 1.024 18 V CA -0.009 62.018 62.300 -0.455 0.000 1.105 18 V CB 0.804 32.181 31.823 -0.743 0.000 0.938 18 V HN 0.038 nan 8.190 nan 0.000 0.482 19 Q N 4.274 123.830 119.800 -0.406 0.000 2.307 19 Q HA 0.223 4.563 4.340 -0.001 0.000 0.261 19 Q C 0.765 176.534 176.000 -0.385 0.000 1.051 19 Q CA 0.090 55.730 55.803 -0.272 0.000 0.911 19 Q CB 0.527 29.167 28.738 -0.164 0.000 1.227 19 Q HN 0.720 nan 8.270 nan 0.000 0.418 20 F N 3.216 123.145 119.950 -0.036 0.000 2.043 20 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 20 F C -0.723 175.050 175.800 -0.045 0.000 1.121 20 F CA 0.879 58.855 58.000 -0.040 0.000 1.199 20 F CB -0.849 38.130 39.000 -0.035 0.000 0.968 20 F HN 0.413 nan 8.300 nan 0.000 0.478 21 P HA 0.047 nan 4.420 nan 0.000 0.267 21 P C -0.980 176.329 177.300 0.016 0.000 1.328 21 P CA 0.001 63.152 63.100 0.084 0.000 0.990 21 P CB 0.095 31.822 31.700 0.044 0.000 1.168 22 C N 3.083 122.391 119.300 0.013 0.000 2.779 22 C HA 0.682 5.142 4.460 -0.001 0.000 0.314 22 C C -0.766 174.196 174.990 -0.047 0.000 1.231 22 C CA -1.321 57.663 59.018 -0.058 0.000 1.652 22 C CB 0.612 28.253 27.740 -0.165 0.000 2.198 22 C HN 0.284 nan 8.230 nan 0.000 0.483 23 L N 2.781 123.980 121.223 -0.040 0.000 2.280 23 L HA 0.680 5.020 4.340 -0.001 0.000 0.287 23 L C 0.563 177.380 176.870 -0.087 0.000 1.023 23 L CA -0.132 54.695 54.840 -0.021 0.000 0.819 23 L CB 1.122 43.269 42.059 0.146 0.000 1.212 23 L HN 1.024 nan 8.230 nan 0.000 0.420 24 A N 2.492 125.188 122.820 -0.206 0.000 2.320 24 A HA 0.935 5.255 4.320 -0.001 0.000 0.334 24 A C -0.095 177.367 177.584 -0.204 0.000 1.147 24 A CA -0.385 51.489 52.037 -0.273 0.000 0.820 24 A CB 1.528 20.230 19.000 -0.496 0.000 1.218 24 A HN 0.660 nan 8.150 nan 0.000 0.482 25 T N -0.811 113.699 114.554 -0.073 0.000 2.841 25 T HA 0.797 5.146 4.350 -0.001 0.000 0.296 25 T C -3.275 171.401 174.700 -0.040 0.000 1.166 25 T CA -1.874 60.212 62.100 -0.023 0.000 1.007 25 T CB 1.865 70.673 68.868 -0.099 0.000 1.253 25 T HN 0.448 nan 8.240 nan 0.000 0.511 26 P HA 0.263 nan 4.420 nan 0.000 0.280 26 P C -0.892 176.142 177.300 -0.443 0.000 1.244 26 P CA -0.530 62.258 63.100 -0.519 0.000 0.784 26 P CB 0.852 31.763 31.700 -1.315 0.000 0.913 27 K N 4.061 124.294 120.400 -0.279 0.000 2.336 27 K HA 0.216 4.536 4.320 -0.001 0.000 0.290 27 K C -0.184 176.349 176.600 -0.112 0.000 1.067 27 K CA -0.348 55.827 56.287 -0.187 0.000 0.962 27 K CB -0.482 31.938 32.500 -0.134 0.000 1.008 27 K HN 0.427 nan 8.250 nan 0.000 0.467 28 I N 3.450 123.948 120.570 -0.120 0.000 2.396 28 I HA 0.157 4.326 4.170 -0.001 0.000 0.292 28 I C 0.246 176.374 176.117 0.019 0.000 0.999 28 I CA -0.451 60.837 61.300 -0.022 0.000 1.310 28 I CB 1.711 39.633 38.000 -0.130 0.000 1.404 28 I HN 0.581 nan 8.210 nan 0.000 0.496 29 A N 5.362 128.209 122.820 0.045 0.000 2.391 29 A HA 0.756 5.075 4.320 -0.001 0.000 0.316 29 A C 0.309 178.020 177.584 0.210 0.000 1.381 29 A CA 0.058 52.086 52.037 -0.015 0.000 0.998 29 A CB -0.341 18.608 19.000 -0.084 0.000 1.147 29 A HN 0.941 nan 8.150 nan 0.000 0.545 30 G N 0.944 109.922 108.800 0.298 0.000 2.578 30 G HA2 0.487 4.446 3.960 -0.001 0.000 0.302 30 G HA3 0.487 4.446 3.960 -0.001 0.000 0.302 30 G C -1.347 173.796 174.900 0.406 0.000 1.243 30 G CA -0.580 44.773 45.100 0.421 0.000 0.843 30 G HN 0.333 nan 8.290 nan 0.000 0.486 31 I N 1.324 122.055 120.570 0.270 0.000 2.328 31 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 31 I C 0.467 176.700 176.117 0.194 0.000 1.012 31 I CA -0.812 60.609 61.300 0.202 0.000 1.195 31 I CB 0.948 39.013 38.000 0.108 0.000 1.350 31 I HN 0.459 nan 8.210 nan 0.000 0.464 32 R N 4.302 124.922 120.500 0.201 0.000 2.484 32 R HA 0.209 4.548 4.340 -0.001 0.000 0.293 32 R C -0.499 175.917 176.300 0.192 0.000 1.023 32 R CA 0.572 56.798 56.100 0.210 0.000 1.037 32 R CB 0.278 30.715 30.300 0.229 0.000 0.951 32 R HN 0.651 nan 8.270 nan 0.000 0.418 33 S N 3.102 118.920 115.700 0.195 0.000 2.575 33 S HA 0.588 5.058 4.470 -0.001 0.000 0.278 33 S C -1.577 173.131 174.600 0.180 0.000 1.139 33 S CA -0.693 57.618 58.200 0.185 0.000 0.954 33 S CB 1.150 64.474 63.200 0.208 0.000 1.054 33 S HN 0.308 nan 8.310 nan 0.000 0.483 34 V N 4.387 124.357 119.914 0.092 0.000 2.628 34 V HA 0.560 4.680 4.120 -0.001 0.000 0.306 34 V C -0.276 175.747 176.094 -0.118 0.000 1.045 34 V CA -0.984 61.345 62.300 0.048 0.000 0.905 34 V CB 1.919 33.823 31.823 0.135 0.000 0.997 34 V HN 0.770 nan 8.190 nan 0.000 0.436 35 K N 3.831 124.152 120.400 -0.131 0.000 2.273 35 K HA 0.382 4.702 4.320 -0.001 0.000 0.287 35 K C -0.498 175.997 176.600 -0.176 0.000 1.089 35 K CA 0.228 56.393 56.287 -0.203 0.000 0.909 35 K CB 0.292 32.631 32.500 -0.269 0.000 1.123 35 K HN 0.722 nan 8.250 nan 0.000 0.473 36 Q N 3.980 123.649 119.800 -0.219 0.000 3.021 36 Q HA 0.217 4.556 4.340 -0.001 0.000 0.234 36 Q C -0.722 175.167 176.000 -0.184 0.000 0.930 36 Q CA 0.048 55.729 55.803 -0.203 0.000 0.714 36 Q CB 0.532 29.095 28.738 -0.291 0.000 1.325 36 Q HN 0.887 nan 8.270 nan 0.000 0.473 37 T N 0.154 114.626 114.554 -0.137 0.000 12.518 37 T HA -0.330 4.019 4.350 -0.001 0.000 0.408 37 T C 0.063 174.688 174.700 -0.125 0.000 1.526 37 T CA 1.937 63.969 62.100 -0.113 0.000 2.493 37 T CB -1.078 67.729 68.868 -0.101 0.000 2.732 37 T HN 0.763 nan 8.240 nan 0.000 0.713 38 Q N 0.029 119.738 119.800 -0.153 0.000 2.626 38 Q HA 0.742 5.081 4.340 -0.001 0.000 0.300 38 Q C -1.251 174.636 176.000 -0.189 0.000 0.988 38 Q CA -1.426 54.284 55.803 -0.155 0.000 0.761 38 Q CB 0.976 29.637 28.738 -0.128 0.000 1.494 38 Q HN 0.145 nan 8.270 nan 0.000 0.439 39 M N 1.751 121.242 119.600 -0.182 0.000 2.184 39 M HA 0.315 4.795 4.480 -0.001 0.000 0.351 39 M C -1.041 175.160 176.300 -0.166 0.000 1.395 39 M CA -0.156 55.033 55.300 -0.186 0.000 1.117 39 M CB -0.287 32.205 32.600 -0.181 0.000 1.708 39 M HN 0.533 nan 8.290 nan 0.000 0.468 40 L N 2.082 123.190 121.223 -0.191 0.000 2.330 40 L HA 0.598 4.937 4.340 -0.001 0.000 0.271 40 L C 0.737 177.579 176.870 -0.047 0.000 1.013 40 L CA -0.298 54.426 54.840 -0.192 0.000 0.816 40 L CB 1.776 43.542 42.059 -0.489 0.000 1.287 40 L HN 0.861 nan 8.230 nan 0.000 0.435 41 S N 1.660 117.382 115.700 0.036 0.000 2.666 41 S HA 0.411 4.880 4.470 -0.001 0.000 0.279 41 S C 1.166 175.920 174.600 0.257 0.000 1.149 41 S CA -0.230 58.041 58.200 0.118 0.000 1.020 41 S CB 0.563 63.812 63.200 0.082 0.000 1.127 41 S HN 0.664 nan 8.310 nan 0.000 0.537 42 R N -0.290 120.344 120.500 0.224 0.000 2.148 42 R HA -0.057 4.283 4.340 -0.001 0.000 0.227 42 R C 1.703 178.121 176.300 0.197 0.000 1.103 42 R CA 1.706 57.944 56.100 0.229 0.000 0.983 42 R CB -1.565 28.825 30.300 0.150 0.000 0.874 42 R HN 0.770 nan 8.270 nan 0.000 0.451 43 T N -3.281 111.380 114.554 0.180 0.000 3.148 43 T HA 0.053 4.402 4.350 -0.001 0.000 0.253 43 T C 0.312 175.168 174.700 0.259 0.000 1.134 43 T CA -0.188 61.996 62.100 0.140 0.000 1.051 43 T CB -0.273 68.650 68.868 0.093 0.000 0.959 43 T HN 0.271 nan 8.240 nan 0.000 0.525 44 F N 0.210 120.169 119.950 0.015 0.000 2.988 44 F HA -0.137 4.390 4.527 -0.000 0.000 0.287 44 F C 0.306 176.099 175.800 -0.011 0.000 0.781 44 F CA 0.018 58.018 58.000 0.001 0.000 1.221 44 F CB -1.741 37.254 39.000 -0.008 0.000 1.392 44 F HN 0.249 nan 8.300 nan 0.000 0.425 45 K N 1.503 121.962 120.400 0.098 0.000 2.110 45 K HA 0.421 4.741 4.320 -0.001 0.000 0.263 45 K C -2.108 174.475 176.600 -0.029 0.000 0.975 45 K CA -1.697 54.603 56.287 0.022 0.000 0.895 45 K CB 0.764 33.281 32.500 0.028 0.000 1.060 45 K HN -0.116 nan 8.250 nan 0.000 0.448 46 P HA 0.003 nan 4.420 nan 0.000 0.267 46 P C 0.080 177.340 177.300 -0.066 0.000 1.200 46 P CA -0.239 62.814 63.100 -0.078 0.000 0.772 46 P CB 0.394 32.048 31.700 -0.076 0.000 0.855 47 I N 3.984 124.507 120.570 -0.079 0.000 2.668 47 I HA -0.033 4.137 4.170 -0.001 0.000 0.285 47 I C 2.171 178.236 176.117 -0.087 0.000 1.168 47 I CA 0.452 61.704 61.300 -0.080 0.000 1.424 47 I CB -0.315 37.626 38.000 -0.098 0.000 1.377 47 I HN 0.391 nan 8.210 nan 0.000 0.560 48 R N 3.688 124.134 120.500 -0.091 0.000 2.096 48 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 48 R C 0.703 176.934 176.300 -0.114 0.000 1.127 48 R CA 0.701 56.739 56.100 -0.103 0.000 0.968 48 R CB -0.249 29.978 30.300 -0.123 0.000 0.861 48 R HN 0.560 nan 8.270 nan 0.000 0.440 49 N N 1.579 120.205 118.700 -0.124 0.000 2.402 49 N HA -0.002 4.738 4.740 -0.001 0.000 0.259 49 N C 0.199 175.665 175.510 -0.074 0.000 1.167 49 N CA 0.266 53.263 53.050 -0.089 0.000 0.949 49 N CB 0.903 39.336 38.487 -0.090 0.000 1.212 49 N HN -0.071 nan 8.380 nan 0.000 0.493 50 S N 2.170 117.846 115.700 -0.040 0.000 2.383 50 S HA -0.113 4.357 4.470 -0.001 0.000 0.229 50 S C 1.891 176.471 174.600 -0.033 0.000 1.030 50 S CA 0.997 59.174 58.200 -0.038 0.000 1.002 50 S CB 0.094 63.281 63.200 -0.021 0.000 0.829 50 S HN 0.492 nan 8.310 nan 0.000 0.467 51 V N 1.890 121.795 119.914 -0.015 0.000 2.358 51 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 51 V C 2.225 178.315 176.094 -0.007 0.000 1.047 51 V CA 1.597 63.901 62.300 0.007 0.000 1.035 51 V CB -0.669 31.176 31.823 0.037 0.000 0.658 51 V HN 0.471 nan 8.190 nan 0.000 0.452 52 M N 0.142 119.680 119.600 -0.103 0.000 2.086 52 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 52 M C 2.345 178.569 176.300 -0.127 0.000 1.067 52 M CA 1.878 57.047 55.300 -0.218 0.000 1.116 52 M CB -0.729 31.573 32.600 -0.497 0.000 1.348 52 M HN 0.399 nan 8.290 nan 0.000 0.407 53 N N 0.824 119.447 118.700 -0.128 0.000 2.025 53 N HA -0.208 4.532 4.740 -0.001 0.000 0.194 53 N C 1.736 177.180 175.510 -0.109 0.000 1.044 53 N CA 1.545 54.521 53.050 -0.123 0.000 0.851 53 N CB -0.377 38.047 38.487 -0.105 0.000 1.036 53 N HN 0.218 nan 8.380 nan 0.000 0.422 54 R N 1.012 121.467 120.500 -0.075 0.000 2.080 54 R HA -0.087 4.253 4.340 -0.001 0.000 0.236 54 R C 2.434 178.693 176.300 -0.068 0.000 1.137 54 R CA 1.040 57.103 56.100 -0.062 0.000 0.943 54 R CB -0.891 29.390 30.300 -0.033 0.000 0.846 54 R HN 0.324 nan 8.270 nan 0.000 0.431 55 L N 0.836 122.032 121.223 -0.045 0.000 1.971 55 L HA -0.242 4.097 4.340 -0.001 0.000 0.215 55 L C 2.726 179.502 176.870 -0.157 0.000 1.072 55 L CA 1.554 56.349 54.840 -0.073 0.000 0.758 55 L CB -0.563 41.487 42.059 -0.016 0.000 0.889 55 L HN 0.224 nan 8.230 nan 0.000 0.433 56 L N -0.584 120.541 121.223 -0.164 0.000 2.083 56 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 56 L C 2.843 179.520 176.870 -0.321 0.000 1.083 56 L CA 1.793 56.452 54.840 -0.302 0.000 0.752 56 L CB -0.988 40.846 42.059 -0.375 0.000 0.899 56 L HN 0.508 nan 8.230 nan 0.000 0.433 57 T N -3.326 111.086 114.554 -0.236 0.000 2.833 57 T HA -0.187 4.163 4.350 -0.001 0.000 0.269 57 T C 1.577 176.169 174.700 -0.180 0.000 1.054 57 T CA 1.253 63.226 62.100 -0.213 0.000 1.135 57 T CB -0.238 68.536 68.868 -0.157 0.000 0.869 57 T HN 0.387 nan 8.240 nan 0.000 0.466 58 E N 0.399 120.513 120.200 -0.143 0.000 2.107 58 E HA 0.044 4.394 4.350 -0.001 0.000 0.191 58 E C 1.980 178.512 176.600 -0.113 0.000 0.982 58 E CA 0.630 56.974 56.400 -0.094 0.000 0.809 58 E CB -0.108 29.564 29.700 -0.048 0.000 0.756 58 E HN 0.276 nan 8.360 nan 0.000 0.459 59 L N 0.403 121.517 121.223 -0.182 0.000 2.095 59 L HA 0.043 4.383 4.340 -0.001 0.000 0.204 59 L C 0.804 177.475 176.870 -0.331 0.000 1.080 59 L CA 1.128 55.839 54.840 -0.215 0.000 0.759 59 L CB -0.209 41.692 42.059 -0.264 0.000 0.914 59 L HN 0.010 nan 8.230 nan 0.000 0.439 60 L N 1.080 122.019 121.223 -0.474 0.000 2.357 60 L HA 0.317 4.657 4.340 -0.001 0.000 0.273 60 L C -2.051 174.458 176.870 -0.602 0.000 1.080 60 L CA -1.862 52.546 54.840 -0.719 0.000 0.803 60 L CB 0.740 42.269 42.059 -0.883 0.000 1.174 60 L HN -0.031 nan 8.230 nan 0.000 0.443 61 P HA 0.076 nan 4.420 nan 0.000 0.277 61 P C -0.825 176.306 177.300 -0.282 0.000 1.240 61 P CA -0.551 62.216 63.100 -0.555 0.000 0.798 61 P CB 0.973 32.074 31.700 -0.998 0.000 0.979 62 E N 1.254 121.401 120.200 -0.087 0.000 2.529 62 E HA 0.228 4.578 4.350 -0.001 0.000 0.259 62 E C 1.219 177.886 176.600 0.112 0.000 0.966 62 E CA 1.554 57.939 56.400 -0.024 0.000 0.937 62 E CB -0.822 28.875 29.700 -0.005 0.000 0.923 62 E HN 0.792 nan 8.360 nan 0.000 0.468 63 G N 2.980 111.818 108.800 0.064 0.000 2.176 63 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.232 63 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.232 63 G C 0.176 175.246 174.900 0.283 0.000 0.986 63 G CA 0.100 45.288 45.100 0.147 0.000 0.643 63 G HN 0.597 nan 8.290 nan 0.000 0.522 64 S N 0.635 116.427 115.700 0.153 0.000 2.564 64 S HA 0.492 4.962 4.470 -0.001 0.000 0.278 64 S C -0.237 174.489 174.600 0.211 0.000 1.333 64 S CA 0.168 58.474 58.200 0.176 0.000 1.048 64 S CB 1.609 64.543 63.200 -0.444 0.000 0.900 64 S HN 0.452 nan 8.310 nan 0.000 0.505 65 D N 0.214 120.839 120.400 0.376 0.000 2.619 65 D HA 0.764 5.404 4.640 -0.001 0.000 0.241 65 D C 0.014 176.155 176.300 -0.265 0.000 1.087 65 D CA -0.031 54.088 54.000 0.199 0.000 0.851 65 D CB 1.671 42.716 40.800 0.409 0.000 1.474 65 D HN 0.669 nan 8.370 nan 0.000 0.478 66 G N 1.782 110.202 108.800 -0.633 0.000 2.348 66 G HA2 0.358 4.318 3.960 -0.001 0.000 0.296 66 G HA3 0.358 4.318 3.960 -0.001 0.000 0.296 66 G C -1.609 172.894 174.900 -0.662 0.000 1.258 66 G CA -0.640 43.666 45.100 -1.324 0.000 0.868 66 G HN 0.315 nan 8.290 nan 0.000 0.488 67 E N -0.061 119.816 120.200 -0.537 0.000 2.234 67 E HA 0.489 4.838 4.350 -0.001 0.000 0.266 67 E C -0.681 175.960 176.600 0.069 0.000 0.877 67 E CA -0.488 55.896 56.400 -0.027 0.000 0.758 67 E CB 2.540 32.361 29.700 0.202 0.000 1.170 67 E HN 0.440 nan 8.360 nan 0.000 0.415 68 I N 1.838 122.545 120.570 0.227 0.000 2.440 68 I HA 0.298 4.467 4.170 -0.001 0.000 0.294 68 I C 0.245 176.535 176.117 0.288 0.000 0.995 68 I CA -0.235 61.251 61.300 0.310 0.000 1.306 68 I CB 1.186 39.323 38.000 0.229 0.000 1.407 68 I HN 0.457 nan 8.210 nan 0.000 0.501 69 S N 5.440 121.333 115.700 0.323 0.000 2.558 69 S HA 0.542 5.012 4.470 -0.001 0.000 0.277 69 S C -0.972 173.798 174.600 0.284 0.000 1.143 69 S CA -0.939 57.444 58.200 0.304 0.000 0.865 69 S CB 1.014 64.454 63.200 0.401 0.000 1.102 69 S HN 0.437 nan 8.310 nan 0.000 0.454 70 I N 3.537 124.239 120.570 0.221 0.000 2.291 70 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 70 I C 1.471 177.690 176.117 0.169 0.000 1.050 70 I CA -0.665 60.752 61.300 0.195 0.000 1.245 70 I CB 0.714 38.803 38.000 0.147 0.000 1.405 70 I HN 0.748 nan 8.210 nan 0.000 0.478 71 E N 5.006 125.303 120.200 0.162 0.000 2.241 71 E HA -0.270 4.079 4.350 -0.001 0.000 0.244 71 E C 1.756 178.418 176.600 0.103 0.000 1.070 71 E CA 2.177 58.661 56.400 0.140 0.000 0.998 71 E CB -0.421 29.340 29.700 0.103 0.000 0.879 71 E HN 0.861 nan 8.360 nan 0.000 0.501 72 G N -0.055 108.793 108.800 0.080 0.000 3.448 72 G HA2 0.418 4.378 3.960 -0.001 0.000 0.261 72 G HA3 0.418 4.378 3.960 -0.001 0.000 0.261 72 G C 0.168 175.107 174.900 0.064 0.000 1.173 72 G CA 0.394 45.531 45.100 0.061 0.000 0.835 72 G HN 0.392 nan 8.290 nan 0.000 0.534 73 A N 0.233 123.101 122.820 0.079 0.000 2.248 73 A HA 0.801 5.120 4.320 -0.001 0.000 0.316 73 A C 0.794 178.429 177.584 0.086 0.000 1.101 73 A CA -0.027 52.055 52.037 0.074 0.000 0.875 73 A CB 0.455 19.500 19.000 0.074 0.000 1.207 73 A HN 0.444 nan 8.150 nan 0.000 0.504 74 T N -2.434 112.168 114.554 0.080 0.000 2.849 74 T HA 0.333 4.682 4.350 -0.001 0.000 0.284 74 T C 0.734 175.517 174.700 0.138 0.000 1.004 74 T CA 0.044 62.207 62.100 0.106 0.000 1.021 74 T CB 0.303 69.223 68.868 0.087 0.000 1.013 74 T HN 0.606 nan 8.240 nan 0.000 0.527 75 F N 1.818 121.788 119.950 0.034 0.000 2.171 75 F HA -0.088 4.439 4.527 -0.000 0.000 0.300 75 F C 2.688 178.510 175.800 0.037 0.000 1.090 75 F CA 1.848 59.871 58.000 0.038 0.000 1.293 75 F CB -0.533 38.485 39.000 0.030 0.000 1.013 75 F HN 0.807 nan 8.300 nan 0.000 0.486 76 Q N -0.930 118.846 119.800 -0.039 0.000 2.224 76 Q HA -0.151 4.189 4.340 -0.001 0.000 0.203 76 Q C 1.334 177.259 176.000 -0.124 0.000 0.970 76 Q CA 1.509 57.236 55.803 -0.127 0.000 0.865 76 Q CB -0.520 28.218 28.738 -0.001 0.000 0.922 76 Q HN 0.329 nan 8.270 nan 0.000 0.445 77 D N 1.178 121.541 120.400 -0.062 0.000 2.110 77 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 77 D C 1.879 178.144 176.300 -0.058 0.000 0.975 77 D CA 1.750 55.731 54.000 -0.031 0.000 0.839 77 D CB -0.321 40.487 40.800 0.013 0.000 0.996 77 D HN 0.219 nan 8.370 nan 0.000 0.464 78 T N 0.707 115.217 114.554 -0.073 0.000 2.665 78 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 78 T C 1.995 176.594 174.700 -0.169 0.000 1.035 78 T CA 1.936 63.992 62.100 -0.073 0.000 1.151 78 T CB -0.576 68.279 68.868 -0.021 0.000 0.862 78 T HN 0.146 nan 8.240 nan 0.000 0.438 79 T N 2.172 116.515 114.554 -0.352 0.000 2.699 79 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 79 T C 2.435 177.018 174.700 -0.195 0.000 1.036 79 T CA 1.768 63.651 62.100 -0.362 0.000 1.147 79 T CB -0.479 68.065 68.868 -0.541 0.000 0.862 79 T HN 0.632 nan 8.240 nan 0.000 0.446 80 S N 1.525 117.138 115.700 -0.144 0.000 2.436 80 S HA 0.194 4.664 4.470 -0.001 0.000 0.228 80 S C 2.389 176.957 174.600 -0.054 0.000 1.014 80 S CA 0.636 58.781 58.200 -0.092 0.000 0.950 80 S CB -0.431 62.741 63.200 -0.047 0.000 0.784 80 S HN 0.507 nan 8.310 nan 0.000 0.504 81 A N 1.643 124.463 122.820 -0.001 0.000 1.897 81 A HA 0.153 4.472 4.320 -0.001 0.000 0.215 81 A C 2.356 179.931 177.584 -0.014 0.000 1.181 81 A CA 1.466 53.568 52.037 0.107 0.000 0.620 81 A CB -0.911 18.119 19.000 0.050 0.000 0.821 81 A HN 0.415 nan 8.150 nan 0.000 0.443 82 V N -0.292 119.564 119.914 -0.097 0.000 2.346 82 V HA -0.156 3.963 4.120 -0.001 0.000 0.244 82 V C 2.291 178.302 176.094 -0.138 0.000 1.037 82 V CA 1.626 63.846 62.300 -0.132 0.000 1.029 82 V CB -0.581 31.179 31.823 -0.104 0.000 0.663 82 V HN 0.471 nan 8.190 nan 0.000 0.454 83 M N -0.473 119.044 119.600 -0.138 0.000 2.561 83 M HA 0.135 4.615 4.480 -0.001 0.000 0.238 83 M C 0.629 176.823 176.300 -0.176 0.000 1.131 83 M CA 0.531 55.752 55.300 -0.133 0.000 1.046 83 M CB -0.852 31.686 32.600 -0.103 0.000 1.532 83 M HN 0.230 nan 8.290 nan 0.000 0.497 84 T N 0.593 114.977 114.554 -0.283 0.000 2.799 84 T HA 0.460 4.810 4.350 -0.001 0.000 0.286 84 T C 0.966 175.383 174.700 -0.472 0.000 0.973 84 T CA -0.543 61.323 62.100 -0.391 0.000 1.035 84 T CB 1.624 70.182 68.868 -0.516 0.000 0.932 84 T HN 0.415 nan 8.240 nan 0.000 0.469 85 G N 2.712 111.341 108.800 -0.285 0.000 2.991 85 G HA2 0.085 4.045 3.960 -0.001 0.000 0.262 85 G HA3 0.085 4.045 3.960 -0.001 0.000 0.262 85 G C 0.188 175.010 174.900 -0.130 0.000 0.765 85 G CA -0.017 44.974 45.100 -0.181 0.000 2.051 85 G HN 0.798 nan 8.290 nan 0.000 0.602 92 K N 0.341 120.815 120.400 0.122 0.000 2.237 92 K HA 0.645 4.964 4.320 -0.001 0.000 0.270 92 K C -0.576 176.123 176.600 0.165 0.000 1.015 92 K CA 0.324 56.643 56.287 0.053 0.000 0.949 92 K CB 0.421 32.924 32.500 0.004 0.000 0.976 92 K HN 0.739 nan 8.250 nan 0.000 0.472 93 F N -2.518 117.449 119.950 0.029 0.000 2.711 93 F HA 0.591 5.117 4.527 -0.001 0.000 0.313 93 F C -0.890 174.924 175.800 0.023 0.000 1.141 93 F CA -1.090 56.931 58.000 0.035 0.000 0.941 93 F CB 1.252 40.276 39.000 0.039 0.000 1.349 93 F HN 0.261 nan 8.300 nan 0.000 0.464 94 S N -0.148 115.677 115.700 0.209 0.000 2.677 94 S HA 0.631 5.101 4.470 -0.001 0.000 0.304 94 S C -2.230 172.501 174.600 0.218 0.000 1.108 94 S CA -0.683 57.542 58.200 0.042 0.000 0.944 94 S CB 1.937 65.062 63.200 -0.125 0.000 1.127 94 S HN 0.759 nan 8.310 nan 0.000 0.511 95 Y N 1.329 121.589 120.300 -0.067 0.000 2.317 95 Y HA 0.451 5.000 4.550 -0.001 0.000 0.325 95 Y C -1.961 173.935 175.900 -0.007 0.000 1.066 95 Y CA -0.794 57.322 58.100 0.027 0.000 1.203 95 Y CB 0.482 38.950 38.460 0.014 0.000 1.127 95 Y HN 0.659 nan 8.280 nan 0.000 0.451 96 Y N 5.539 125.680 120.300 -0.265 0.000 2.539 96 Y HA 0.110 4.660 4.550 -0.000 0.000 0.352 96 Y C -0.473 175.196 175.900 -0.384 0.000 1.004 96 Y CA -0.224 57.796 58.100 -0.134 0.000 1.278 96 Y CB 0.339 38.810 38.460 0.019 0.000 1.136 96 Y HN 0.636 nan 8.280 nan 0.000 0.528 97 W N 7.911 129.081 121.300 -0.217 0.000 2.367 97 W HA 0.200 4.859 4.660 -0.000 0.000 0.329 97 W C -0.477 176.045 176.519 0.004 0.000 1.066 97 W CA -2.230 55.002 57.345 -0.189 0.000 1.435 97 W CB -0.126 29.379 29.460 0.075 0.000 1.296 97 W HN 0.575 nan 8.180 nan 0.000 0.401 98 F N 1.533 121.609 119.950 0.210 0.000 2.720 98 F HA 0.387 4.913 4.527 -0.000 0.000 0.301 98 F C -0.059 175.822 175.800 0.135 0.000 1.103 98 F CA -0.453 57.606 58.000 0.099 0.000 1.291 98 F CB -0.139 38.912 39.000 0.086 0.000 1.086 98 F HN 0.017 nan 8.300 nan 0.000 0.592 99 D N -1.126 119.532 120.400 0.430 0.000 2.583 99 D HA 0.305 4.945 4.640 -0.001 0.000 0.248 99 D C -2.292 174.318 176.300 0.517 0.000 1.209 99 D CA -0.412 53.882 54.000 0.491 0.000 0.848 99 D CB 2.311 43.537 40.800 0.710 0.000 1.431 99 D HN -0.083 nan 8.370 nan 0.000 0.436 100 Y N 2.242 122.715 120.300 0.287 0.000 2.287 100 Y HA 0.277 4.827 4.550 -0.000 0.000 0.325 100 Y C -0.252 175.752 175.900 0.173 0.000 1.139 100 Y CA -0.699 57.564 58.100 0.272 0.000 1.167 100 Y CB 0.710 39.281 38.460 0.186 0.000 1.158 100 Y HN 0.180 nan 8.280 nan 0.000 0.434 101 V N 3.792 123.797 119.914 0.151 0.000 2.407 101 V HA -0.113 4.006 4.120 -0.001 0.000 0.245 101 V C 1.595 177.534 176.094 -0.258 0.000 1.041 101 V CA 2.608 64.874 62.300 -0.056 0.000 1.040 101 V CB -0.605 31.158 31.823 -0.100 0.000 0.671 101 V HN 1.056 nan 8.190 nan 0.000 0.455 102 T N -1.045 113.252 114.554 -0.427 0.000 13.275 102 T HA -0.362 3.987 4.350 -0.001 0.000 0.419 102 T C 0.936 175.541 174.700 -0.158 0.000 1.444 102 T CA 2.326 64.153 62.100 -0.455 0.000 2.363 102 T CB -0.880 67.631 68.868 -0.595 0.000 2.804 102 T HN 0.703 nan 8.240 nan 0.000 0.610 103 D N -0.111 120.223 120.400 -0.110 0.000 2.519 103 D HA 0.187 4.827 4.640 -0.001 0.000 0.114 103 D C -0.628 175.671 176.300 -0.001 0.000 1.463 103 D CA 0.537 54.515 54.000 -0.036 0.000 1.454 103 D CB -0.265 40.519 40.800 -0.027 0.000 2.156 103 D HN 0.329 nan 8.370 nan 0.000 0.210 104 D N 1.504 121.902 120.400 -0.004 0.000 2.344 104 D HA 0.175 4.815 4.640 -0.001 0.000 0.253 104 D C -1.482 174.834 176.300 0.027 0.000 1.255 104 D CA -1.620 52.391 54.000 0.018 0.000 0.894 104 D CB 1.669 42.473 40.800 0.007 0.000 1.067 104 D HN 0.034 nan 8.370 nan 0.000 0.492 105 P HA -0.121 nan 4.420 nan 0.000 0.225 105 P C 1.338 178.650 177.300 0.021 0.000 1.148 105 P CA 0.654 63.787 63.100 0.056 0.000 0.779 105 P CB 0.291 31.983 31.700 -0.013 0.000 0.780 106 L N -0.736 120.484 121.223 -0.005 0.000 2.478 106 L HA 0.044 4.384 4.340 -0.001 0.000 0.223 106 L C 1.603 178.478 176.870 0.009 0.000 1.140 106 L CA 0.182 55.015 54.840 -0.012 0.000 0.842 106 L CB -0.690 41.358 42.059 -0.019 0.000 0.953 106 L HN -0.013 nan 8.230 nan 0.000 0.452 107 K N 2.363 122.776 120.400 0.021 0.000 2.484 107 K HA -0.002 4.318 4.320 -0.001 0.000 0.280 107 K C -0.125 176.501 176.600 0.044 0.000 1.013 107 K CA -0.098 56.202 56.287 0.021 0.000 1.029 107 K CB 0.530 33.036 32.500 0.011 0.000 0.902 107 K HN 0.022 nan 8.250 nan 0.000 0.481 108 K N 3.649 124.069 120.400 0.032 0.000 2.485 108 K HA -0.136 4.183 4.320 -0.001 0.000 0.277 108 K C 0.801 177.452 176.600 0.085 0.000 0.990 108 K CA -0.021 56.297 56.287 0.052 0.000 0.994 108 K CB 0.151 32.666 32.500 0.024 0.000 0.906 108 K HN 0.535 nan 8.250 nan 0.000 0.488 109 Y N 4.455 124.754 120.300 -0.002 0.000 2.102 109 Y HA -0.314 4.235 4.550 -0.001 0.000 0.280 109 Y C 1.675 177.577 175.900 0.003 0.000 1.178 109 Y CA 2.187 60.291 58.100 0.007 0.000 1.146 109 Y CB -0.411 38.036 38.460 -0.021 0.000 0.968 109 Y HN 0.625 nan 8.280 nan 0.000 0.504 110 I N -1.670 118.734 120.570 -0.277 0.000 2.264 110 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 110 I C 1.780 177.757 176.117 -0.233 0.000 1.111 110 I CA 1.941 63.031 61.300 -0.350 0.000 1.382 110 I CB -0.687 37.217 38.000 -0.161 0.000 1.060 110 I HN 0.083 nan 8.210 nan 0.000 0.418 111 D N 1.411 121.738 120.400 -0.122 0.000 2.149 111 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 111 D C 2.428 178.694 176.300 -0.057 0.000 0.972 111 D CA 1.069 55.028 54.000 -0.069 0.000 0.835 111 D CB -0.229 40.552 40.800 -0.031 0.000 0.966 111 D HN 0.439 nan 8.370 nan 0.000 0.476 112 R N 0.467 120.941 120.500 -0.042 0.000 2.092 112 R HA -0.033 4.307 4.340 -0.001 0.000 0.231 112 R C 2.357 178.652 176.300 -0.009 0.000 1.119 112 R CA 0.507 56.613 56.100 0.011 0.000 0.970 112 R CB -0.340 30.029 30.300 0.116 0.000 0.864 112 R HN 0.085 nan 8.270 nan 0.000 0.440 113 V N 1.236 121.057 119.914 -0.155 0.000 2.407 113 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 113 V C 2.228 178.242 176.094 -0.133 0.000 1.055 113 V CA 1.954 64.129 62.300 -0.208 0.000 1.049 113 V CB -0.399 31.187 31.823 -0.395 0.000 0.662 113 V HN 0.257 nan 8.190 nan 0.000 0.455 114 E N 0.403 120.543 120.200 -0.100 0.000 2.150 114 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 114 E C 1.766 178.380 176.600 0.022 0.000 0.985 114 E CA 1.299 57.671 56.400 -0.046 0.000 0.814 114 E CB -0.283 29.392 29.700 -0.041 0.000 0.752 114 E HN 0.571 nan 8.360 nan 0.000 0.466 115 D N -0.226 120.211 120.400 0.062 0.000 2.097 115 D HA -0.183 4.457 4.640 -0.001 0.000 0.195 115 D C 1.937 178.427 176.300 0.317 0.000 0.989 115 D CA 1.396 55.510 54.000 0.188 0.000 0.827 115 D CB -0.369 40.513 40.800 0.137 0.000 0.966 115 D HN 0.328 nan 8.370 nan 0.000 0.456 116 M N 0.603 120.310 119.600 0.178 0.000 2.080 116 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 116 M C 1.786 178.005 176.300 -0.134 0.000 1.068 116 M CA 1.612 56.773 55.300 -0.233 0.000 1.109 116 M CB 0.099 32.243 32.600 -0.760 0.000 1.342 116 M HN -0.181 nan 8.290 nan 0.000 0.405 117 K N 0.311 120.665 120.400 -0.078 0.000 2.032 117 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 117 K C 1.597 178.237 176.600 0.068 0.000 1.048 117 K CA 2.236 58.510 56.287 -0.021 0.000 0.927 117 K CB -0.425 32.057 32.500 -0.030 0.000 0.712 117 K HN 0.530 nan 8.250 nan 0.000 0.441 118 N N -0.194 118.570 118.700 0.106 0.000 2.188 118 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 118 N C 1.684 177.315 175.510 0.203 0.000 1.018 118 N CA 0.905 54.034 53.050 0.132 0.000 0.858 118 N CB -0.157 38.406 38.487 0.127 0.000 0.989 118 N HN 0.196 nan 8.380 nan 0.000 0.426 119 Y N 1.451 121.862 120.300 0.185 0.000 2.165 119 Y HA -0.142 4.408 4.550 -0.001 0.000 0.286 119 Y C 1.835 177.915 175.900 0.300 0.000 1.155 119 Y CA 1.402 59.670 58.100 0.280 0.000 1.164 119 Y CB -0.152 38.466 38.460 0.263 0.000 0.978 119 Y HN 0.035 nan 8.280 nan 0.000 0.513 120 I N -0.900 119.876 120.570 0.344 0.000 2.361 120 I HA -0.314 3.856 4.170 -0.001 0.000 0.251 120 I C 2.233 178.417 176.117 0.111 0.000 1.133 120 I CA 1.679 63.119 61.300 0.234 0.000 1.413 120 I CB -0.563 37.554 38.000 0.195 0.000 1.073 120 I HN 0.197 nan 8.210 nan 0.000 0.424 121 T N 0.206 114.811 114.554 0.085 0.000 2.821 121 T HA -0.092 4.257 4.350 -0.001 0.000 0.267 121 T C 1.914 176.609 174.700 -0.008 0.000 1.046 121 T CA 1.146 63.269 62.100 0.039 0.000 1.139 121 T CB -0.025 68.865 68.868 0.036 0.000 0.871 121 T HN 0.123 nan 8.240 nan 0.000 0.454 122 V N 0.279 120.162 119.914 -0.051 0.000 2.591 122 V HA -0.008 4.112 4.120 -0.001 0.000 0.249 122 V C 0.477 176.330 176.094 -0.402 0.000 1.053 122 V CA 1.212 63.368 62.300 -0.241 0.000 1.068 122 V CB -0.427 31.187 31.823 -0.349 0.000 0.689 122 V HN 0.537 nan 8.190 nan 0.000 0.462 123 H N -1.096 117.877 119.070 -0.161 0.000 2.336 123 H HA 0.295 4.851 4.556 -0.001 0.000 0.230 123 H C -2.065 173.107 175.328 -0.260 0.000 1.426 123 H CA -1.748 54.186 56.048 -0.191 0.000 1.359 123 H CB 0.449 29.960 29.762 -0.419 0.000 1.555 123 H HN 0.229 nan 8.280 nan 0.000 0.512 124 P HA -0.219 nan 4.420 nan 0.000 0.217 124 P C 1.592 178.899 177.300 0.012 0.000 1.150 124 P CA 1.267 64.396 63.100 0.049 0.000 0.832 124 P CB 0.145 31.900 31.700 0.092 0.000 0.787 125 H N -0.682 118.426 119.070 0.064 0.000 2.518 125 H HA -0.082 4.474 4.556 -0.001 0.000 0.294 125 H C 1.501 176.876 175.328 0.078 0.000 1.083 125 H CA 0.858 56.941 56.048 0.057 0.000 1.264 125 H CB -1.193 28.595 29.762 0.043 0.000 1.370 125 H HN 0.119 nan 8.280 nan 0.000 0.560 126 I N 1.310 121.696 120.570 -0.307 0.000 2.614 126 I HA -0.154 4.015 4.170 -0.001 0.000 0.258 126 I C 2.398 178.512 176.117 -0.005 0.000 1.189 126 I CA 0.582 61.801 61.300 -0.135 0.000 1.462 126 I CB -0.666 37.245 38.000 -0.149 0.000 1.092 126 I HN 0.256 nan 8.210 nan 0.000 0.442 127 L N 0.191 121.425 121.223 0.020 0.000 2.492 127 L HA -0.019 4.320 4.340 -0.001 0.000 0.223 127 L C 1.472 178.370 176.870 0.048 0.000 1.132 127 L CA 0.525 55.393 54.840 0.047 0.000 0.850 127 L CB -0.331 41.763 42.059 0.059 0.000 0.966 127 L HN 0.229 nan 8.230 nan 0.000 0.454 128 E N -1.515 118.720 120.200 0.059 0.000 2.444 128 E HA 0.011 4.360 4.350 -0.001 0.000 0.191 128 E C 0.094 176.724 176.600 0.050 0.000 1.041 128 E CA -0.227 56.205 56.400 0.053 0.000 0.883 128 E CB 0.128 29.864 29.700 0.060 0.000 1.024 128 E HN 0.376 nan 8.360 nan 0.000 0.470 129 H N 0.139 119.192 119.070 -0.027 0.000 2.871 129 H HA 0.094 4.650 4.556 -0.001 0.000 0.355 129 H C 1.207 176.493 175.328 -0.069 0.000 1.092 129 H CA 0.490 56.509 56.048 -0.049 0.000 1.420 129 H CB 1.034 30.745 29.762 -0.085 0.000 1.400 129 H HN 0.097 nan 8.280 nan 0.000 0.604 130 A N 3.409 126.023 122.820 -0.344 0.000 1.832 130 A HA -0.170 4.149 4.320 -0.001 0.000 0.214 130 A C 2.152 179.742 177.584 0.011 0.000 1.200 130 A CA 1.611 53.559 52.037 -0.148 0.000 0.610 130 A CB -0.724 18.145 19.000 -0.219 0.000 0.842 130 A HN 0.889 nan 8.150 nan 0.000 0.444 131 Q N -0.464 119.427 119.800 0.152 0.000 2.123 131 Q HA 0.040 4.380 4.340 -0.001 0.000 0.196 131 Q C -0.330 175.496 176.000 -0.290 0.000 0.958 131 Q CA 0.833 56.643 55.803 0.012 0.000 0.841 131 Q CB 0.101 28.878 28.738 0.064 0.000 0.915 131 Q HN 0.377 nan 8.270 nan 0.000 0.455 132 V N 2.557 122.280 119.914 -0.319 0.000 2.383 132 V HA 0.239 4.359 4.120 -0.001 0.000 0.275 132 V C -0.304 175.595 176.094 -0.325 0.000 1.036 132 V CA -0.449 61.406 62.300 -0.741 0.000 0.889 132 V CB 1.223 32.533 31.823 -0.854 0.000 0.985 132 V HN 0.096 nan 8.190 nan 0.000 0.459 133 K N 5.629 125.859 120.400 -0.285 0.000 2.268 133 K HA 0.400 4.719 4.320 -0.001 0.000 0.276 133 K C -0.767 175.779 176.600 -0.090 0.000 1.080 133 K CA -0.660 55.547 56.287 -0.132 0.000 0.910 133 K CB 0.568 33.000 32.500 -0.114 0.000 1.163 133 K HN 0.501 nan 8.250 nan 0.000 0.465 134 I N 6.765 127.316 120.570 -0.031 0.000 2.337 134 I HA 0.173 4.343 4.170 -0.001 0.000 0.291 134 I C 0.223 176.382 176.117 0.071 0.000 1.046 134 I CA -0.392 60.943 61.300 0.057 0.000 1.324 134 I CB 0.537 38.579 38.000 0.069 0.000 1.409 134 I HN 0.527 nan 8.210 nan 0.000 0.494 135 I N 8.875 129.476 120.570 0.051 0.000 2.359 135 I HA 0.265 4.434 4.170 -0.001 0.000 0.284 135 I C -2.317 173.902 176.117 0.169 0.000 1.018 135 I CA -1.848 59.476 61.300 0.041 0.000 1.173 135 I CB 1.620 39.519 38.000 -0.167 0.000 1.326 135 I HN 0.218 nan 8.210 nan 0.000 0.462 136 P HA 0.127 nan 4.420 nan 0.000 0.271 136 P C -0.403 176.964 177.300 0.112 0.000 1.233 136 P CA -0.069 63.104 63.100 0.121 0.000 0.764 136 P CB 0.522 32.252 31.700 0.050 0.000 0.825 137 L N 5.561 126.862 121.223 0.130 0.000 2.389 137 L HA 0.295 4.634 4.340 -0.001 0.000 0.265 137 L C 0.219 177.134 176.870 0.074 0.000 1.167 137 L CA -0.401 54.526 54.840 0.146 0.000 1.045 137 L CB -0.242 41.959 42.059 0.236 0.000 1.351 137 L HN 0.310 nan 8.230 nan 0.000 0.419 138 I N 5.398 125.988 120.570 0.033 0.000 2.416 138 I HA 0.184 4.354 4.170 -0.001 0.000 0.288 138 I C -1.446 174.673 176.117 0.003 0.000 1.051 138 I CA -1.580 59.714 61.300 -0.010 0.000 1.375 138 I CB 1.036 39.021 38.000 -0.025 0.000 1.407 138 I HN 0.345 nan 8.210 nan 0.000 0.516 139 P HA 0.118 nan 4.420 nan 0.000 0.272 139 P C -0.708 176.553 177.300 -0.065 0.000 1.230 139 P CA -0.196 62.897 63.100 -0.013 0.000 0.788 139 P CB 1.153 32.889 31.700 0.061 0.000 0.949 140 V N 1.554 121.382 119.914 -0.144 0.000 2.472 140 V HA 0.201 4.321 4.120 -0.001 0.000 0.290 140 V C 0.652 176.635 176.094 -0.186 0.000 1.037 140 V CA -0.536 61.653 62.300 -0.185 0.000 0.908 140 V CB 1.104 32.715 31.823 -0.354 0.000 0.985 140 V HN 0.614 nan 8.190 nan 0.000 0.454 141 E N 4.721 124.851 120.200 -0.117 0.000 2.152 141 E HA 0.317 4.666 4.350 -0.001 0.000 0.285 141 E C -1.096 175.455 176.600 -0.082 0.000 1.043 141 E CA -0.550 55.802 56.400 -0.080 0.000 0.839 141 E CB 0.665 30.338 29.700 -0.045 0.000 1.069 141 E HN 0.437 nan 8.360 nan 0.000 0.399 142 I N 4.642 125.177 120.570 -0.059 0.000 2.412 142 I HA 0.155 4.325 4.170 -0.001 0.000 0.296 142 I C 0.576 176.754 176.117 0.102 0.000 0.987 142 I CA -0.533 60.762 61.300 -0.009 0.000 1.180 142 I CB 1.410 39.419 38.000 0.016 0.000 1.340 142 I HN 0.634 nan 8.210 nan 0.000 0.455 143 N N 4.415 123.117 118.700 0.003 0.000 2.348 143 N HA 0.081 4.820 4.740 -0.001 0.000 0.183 143 N C -0.030 175.288 175.510 -0.322 0.000 1.094 143 N CA 0.198 53.233 53.050 -0.024 0.000 0.885 143 N CB 0.778 39.234 38.487 -0.052 0.000 1.065 143 N HN 0.717 nan 8.380 nan 0.000 0.472 144 N N -0.790 117.486 118.700 -0.706 0.000 2.934 144 N HA 0.240 4.979 4.740 -0.001 0.000 0.253 144 N C 0.391 175.159 175.510 -1.237 0.000 1.466 144 N CA -0.544 51.753 53.050 -1.256 0.000 0.858 144 N CB 1.072 39.240 38.487 -0.532 0.000 1.459 144 N HN -0.297 nan 8.380 nan 0.000 0.532 145 I N 0.660 120.681 120.570 -0.915 0.000 2.208 145 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 145 I C 2.094 178.111 176.117 -0.166 0.000 1.097 145 I CA 1.692 62.817 61.300 -0.291 0.000 1.363 145 I CB -0.460 37.490 38.000 -0.083 0.000 1.051 145 I HN 0.621 nan 8.210 nan 0.000 0.413 146 T N -0.036 114.427 114.554 -0.151 0.000 2.746 146 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 146 T C 1.745 176.408 174.700 -0.062 0.000 1.039 146 T CA 1.357 63.433 62.100 -0.040 0.000 1.142 146 T CB -0.285 68.580 68.868 -0.005 0.000 0.866 146 T HN 0.421 nan 8.240 nan 0.000 0.444 147 E N 0.540 120.673 120.200 -0.112 0.000 2.110 147 E HA -0.028 4.322 4.350 -0.001 0.000 0.193 147 E C 2.236 178.817 176.600 -0.032 0.000 0.988 147 E CA 0.574 56.928 56.400 -0.076 0.000 0.804 147 E CB -0.212 29.430 29.700 -0.097 0.000 0.745 147 E HN 0.369 nan 8.360 nan 0.000 0.458 148 L N 0.672 121.885 121.223 -0.016 0.000 1.994 148 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 148 L C 2.387 179.261 176.870 0.008 0.000 1.071 148 L CA 1.132 56.015 54.840 0.070 0.000 0.745 148 L CB -0.200 41.968 42.059 0.183 0.000 0.892 148 L HN 0.218 nan 8.230 nan 0.000 0.431 149 L N -0.820 120.352 121.223 -0.085 0.000 2.046 149 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 149 L C 2.657 179.327 176.870 -0.332 0.000 1.077 149 L CA 1.326 56.086 54.840 -0.134 0.000 0.747 149 L CB -0.524 41.416 42.059 -0.197 0.000 0.896 149 L HN 0.363 nan 8.230 nan 0.000 0.432 150 Q N -1.201 118.337 119.800 -0.438 0.000 2.124 150 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 150 Q C 2.104 177.950 176.000 -0.256 0.000 0.977 150 Q CA 1.782 57.272 55.803 -0.521 0.000 0.850 150 Q CB -0.295 28.287 28.738 -0.259 0.000 0.901 150 Q HN 0.460 nan 8.270 nan 0.000 0.429 151 Y N 1.598 121.754 120.300 -0.238 0.000 2.200 151 Y HA -0.230 4.320 4.550 -0.001 0.000 0.290 151 Y C 2.204 177.963 175.900 -0.234 0.000 1.137 151 Y CA 1.804 59.794 58.100 -0.182 0.000 1.163 151 Y CB -0.019 38.362 38.460 -0.131 0.000 0.988 151 Y HN 0.114 nan 8.280 nan 0.000 0.518 152 E N 0.032 120.004 120.200 -0.380 0.000 2.051 152 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 152 E C 2.534 178.683 176.600 -0.752 0.000 0.991 152 E CA 1.160 57.197 56.400 -0.606 0.000 0.799 152 E CB -0.304 28.982 29.700 -0.690 0.000 0.748 152 E HN 0.416 nan 8.360 nan 0.000 0.449 153 R N 0.513 120.603 120.500 -0.685 0.000 2.083 153 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 153 R C 1.582 177.741 176.300 -0.236 0.000 1.137 153 R CA 2.144 58.038 56.100 -0.343 0.000 0.951 153 R CB -0.315 29.950 30.300 -0.057 0.000 0.851 153 R HN 0.209 nan 8.270 nan 0.000 0.434 154 D N 0.093 120.337 120.400 -0.261 0.000 2.092 154 D HA -0.142 4.498 4.640 -0.001 0.000 0.193 154 D C 1.989 178.168 176.300 -0.202 0.000 0.994 154 D CA 1.270 55.154 54.000 -0.192 0.000 0.828 154 D CB -0.381 40.303 40.800 -0.192 0.000 0.963 154 D HN 0.083 nan 8.370 nan 0.000 0.450 155 V N 0.875 120.568 119.914 -0.369 0.000 2.332 155 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 155 V C 2.579 178.638 176.094 -0.058 0.000 1.055 155 V CA 1.215 63.378 62.300 -0.228 0.000 1.038 155 V CB -0.346 31.148 31.823 -0.549 0.000 0.651 155 V HN 0.205 nan 8.190 nan 0.000 0.450 156 L N 0.366 121.471 121.223 -0.195 0.000 2.141 156 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 156 L C 2.645 179.450 176.870 -0.108 0.000 1.094 156 L CA 1.744 56.491 54.840 -0.155 0.000 0.763 156 L CB -0.637 41.292 42.059 -0.216 0.000 0.908 156 L HN 0.558 nan 8.230 nan 0.000 0.437 157 S N -0.474 115.172 115.700 -0.091 0.000 2.447 157 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 157 S C 1.755 176.318 174.600 -0.062 0.000 1.006 157 S CA 0.714 58.878 58.200 -0.059 0.000 0.957 157 S CB -0.200 62.981 63.200 -0.032 0.000 0.773 157 S HN 0.392 nan 8.310 nan 0.000 0.507 158 K N 0.552 120.908 120.400 -0.074 0.000 2.444 158 K HA 0.296 4.616 4.320 -0.001 0.000 0.193 158 K C 1.158 177.526 176.600 -0.386 0.000 1.024 158 K CA 0.386 56.593 56.287 -0.134 0.000 1.077 158 K CB 0.038 32.548 32.500 0.018 0.000 0.833 158 K HN 0.553 nan 8.250 nan 0.000 0.517 159 G N 0.930 109.541 108.800 -0.316 0.000 2.159 159 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.227 159 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.227 159 G C 0.002 174.651 174.900 -0.419 0.000 0.986 159 G CA -0.484 44.407 45.100 -0.348 0.000 0.651 159 G HN 0.168 nan 8.290 nan 0.000 0.523 160 F N 0.453 120.334 119.950 -0.116 0.000 2.375 160 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 160 F C 1.747 177.452 175.800 -0.160 0.000 1.176 160 F CA -0.594 57.316 58.000 -0.149 0.000 1.142 160 F CB 0.553 39.439 39.000 -0.190 0.000 1.275 160 F HN -0.140 nan 8.300 nan 0.000 0.544 161 E N 0.573 120.807 120.200 0.057 0.000 2.158 161 E HA 0.170 4.520 4.350 -0.001 0.000 0.191 161 E C 0.973 177.521 176.600 -0.087 0.000 0.982 161 E CA 0.884 57.256 56.400 -0.046 0.000 0.823 161 E CB -0.051 29.607 29.700 -0.069 0.000 0.766 161 E HN 0.853 nan 8.360 nan 0.000 0.468 162 G N -0.219 108.520 108.800 -0.101 0.000 2.452 162 G HA2 0.235 4.194 3.960 -0.001 0.000 0.224 162 G HA3 0.235 4.194 3.960 -0.001 0.000 0.224 162 G C -1.473 173.331 174.900 -0.161 0.000 1.208 162 G CA -0.168 44.838 45.100 -0.157 0.000 0.946 162 G HN 0.208 nan 8.290 nan 0.000 0.481 163 V N -0.513 119.324 119.914 -0.128 0.000 2.914 163 V HA 0.879 4.999 4.120 -0.001 0.000 0.314 163 V C -0.758 175.278 176.094 -0.096 0.000 1.084 163 V CA -1.023 61.232 62.300 -0.074 0.000 0.963 163 V CB 1.866 33.737 31.823 0.080 0.000 1.025 163 V HN 0.774 nan 8.190 nan 0.000 0.432 164 M N 5.858 125.388 119.600 -0.117 0.000 2.227 164 M HA 0.583 5.063 4.480 -0.001 0.000 0.335 164 M C -0.721 175.471 176.300 -0.181 0.000 1.053 164 M CA -0.343 54.846 55.300 -0.186 0.000 0.973 164 M CB 0.951 33.384 32.600 -0.278 0.000 1.623 164 M HN 0.589 nan 8.290 nan 0.000 0.434 165 I N 3.770 124.224 120.570 -0.193 0.000 2.412 165 I HA 0.526 4.695 4.170 -0.001 0.000 0.296 165 I C 0.110 176.078 176.117 -0.247 0.000 0.987 165 I CA -0.598 60.582 61.300 -0.199 0.000 1.180 165 I CB 1.394 39.285 38.000 -0.183 0.000 1.340 165 I HN 0.523 nan 8.210 nan 0.000 0.455 166 R N 4.882 125.237 120.500 -0.243 0.000 2.673 166 R HA 0.380 4.719 4.340 -0.001 0.000 0.281 166 R C -1.097 175.112 176.300 -0.151 0.000 0.991 166 R CA -1.104 54.821 56.100 -0.291 0.000 0.896 166 R CB 2.847 32.785 30.300 -0.605 0.000 1.201 166 R HN 0.603 nan 8.270 nan 0.000 0.457 167 K N 2.017 122.337 120.400 -0.132 0.000 2.270 167 K HA 0.264 4.583 4.320 -0.001 0.000 0.276 167 K C -2.080 174.551 176.600 0.052 0.000 1.023 167 K CA -1.426 54.827 56.287 -0.056 0.000 0.955 167 K CB 1.180 33.636 32.500 -0.073 0.000 0.975 167 K HN 0.045 nan 8.250 nan 0.000 0.471 168 P HA -0.231 nan 4.420 nan 0.000 0.216 168 P C 0.369 177.731 177.300 0.104 0.000 1.153 168 P CA 1.498 64.667 63.100 0.115 0.000 0.858 168 P CB 0.010 31.730 31.700 0.033 0.000 0.789 169 D N -1.222 119.208 120.400 0.051 0.000 2.340 169 D HA 0.039 4.679 4.640 -0.001 0.000 0.220 169 D C 0.972 177.292 176.300 0.034 0.000 1.039 169 D CA 0.001 54.022 54.000 0.034 0.000 0.866 169 D CB -0.855 39.948 40.800 0.006 0.000 0.913 169 D HN -0.011 nan 8.370 nan 0.000 0.523 170 G N 0.636 109.461 108.800 0.043 0.000 2.432 170 G HA2 0.228 4.187 3.960 -0.001 0.000 0.239 170 G HA3 0.228 4.187 3.960 -0.001 0.000 0.239 170 G C -0.067 174.847 174.900 0.024 0.000 1.291 170 G CA -0.344 44.753 45.100 -0.006 0.000 0.863 170 G HN 0.070 nan 8.290 nan 0.000 0.560 171 K N 0.298 120.683 120.400 -0.025 0.000 2.148 171 K HA 0.344 4.664 4.320 -0.001 0.000 0.239 171 K C -0.701 175.883 176.600 -0.026 0.000 1.018 171 K CA -0.814 55.467 56.287 -0.009 0.000 0.923 171 K CB 0.697 33.161 32.500 -0.060 0.000 1.117 171 K HN 0.498 nan 8.250 nan 0.000 0.477 172 Y N 1.033 121.284 120.300 -0.082 0.000 2.535 172 Y HA 0.135 4.684 4.550 -0.001 0.000 0.349 172 Y C -0.092 175.655 175.900 -0.255 0.000 0.992 172 Y CA -0.259 57.802 58.100 -0.065 0.000 1.248 172 Y CB 0.427 38.917 38.460 0.050 0.000 1.124 172 Y HN 0.359 nan 8.280 nan 0.000 0.520 173 K N 6.138 126.367 120.400 -0.285 0.000 2.276 173 K HA 0.182 4.502 4.320 -0.001 0.000 0.283 173 K C -0.942 175.639 176.600 -0.032 0.000 1.044 173 K CA -0.324 55.820 56.287 -0.239 0.000 0.944 173 K CB 0.366 32.756 32.500 -0.184 0.000 1.012 173 K HN 0.695 nan 8.250 nan 0.000 0.472 174 F N 3.984 123.985 119.950 0.085 0.000 2.640 174 F HA 0.266 4.792 4.527 -0.000 0.000 0.354 174 F C 1.117 176.913 175.800 -0.005 0.000 1.213 174 F CA -0.263 57.784 58.000 0.078 0.000 1.314 174 F CB 0.417 39.459 39.000 0.069 0.000 1.679 174 F HN 0.779 nan 8.300 nan 0.000 0.622 175 G N 0.999 109.870 108.800 0.118 0.000 2.343 175 G HA2 0.134 4.094 3.960 -0.001 0.000 0.289 175 G HA3 0.134 4.094 3.960 -0.001 0.000 0.289 175 G C -1.898 172.986 174.900 -0.027 0.000 1.295 175 G CA -1.311 43.807 45.100 0.030 0.000 0.869 175 G HN 0.274 nan 8.290 nan 0.000 0.522 176 R N 0.370 120.847 120.500 -0.037 0.000 2.308 176 R HA 0.558 4.898 4.340 -0.001 0.000 0.305 176 R C 0.629 176.883 176.300 -0.075 0.000 1.053 176 R CA 0.101 56.165 56.100 -0.061 0.000 0.957 176 R CB 0.913 31.183 30.300 -0.050 0.000 1.022 176 R HN 0.617 nan 8.270 nan 0.000 0.461 177 S N 2.201 117.840 115.700 -0.102 0.000 2.572 177 S HA 0.068 4.537 4.470 -0.001 0.000 0.279 177 S C 0.108 174.654 174.600 -0.090 0.000 1.341 177 S CA -0.296 57.838 58.200 -0.110 0.000 1.043 177 S CB 0.646 63.760 63.200 -0.143 0.000 0.887 177 S HN 0.693 nan 8.310 nan 0.000 0.516 178 T N 2.685 117.189 114.554 -0.083 0.000 2.912 178 T HA 0.391 4.740 4.350 -0.001 0.000 0.280 178 T C 1.226 175.878 174.700 -0.080 0.000 0.989 178 T CA -0.802 61.256 62.100 -0.071 0.000 0.995 178 T CB 0.813 69.646 68.868 -0.059 0.000 1.077 178 T HN 0.468 nan 8.240 nan 0.000 0.531 179 L N 0.912 122.092 121.223 -0.072 0.000 2.056 179 L HA 0.109 4.449 4.340 -0.001 0.000 0.207 179 L C 2.581 179.403 176.870 -0.080 0.000 1.078 179 L CA 1.786 56.579 54.840 -0.078 0.000 0.749 179 L CB -0.934 41.086 42.059 -0.065 0.000 0.901 179 L HN 0.773 nan 8.230 nan 0.000 0.433 180 K N -0.503 119.857 120.400 -0.067 0.000 2.103 180 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 180 K C 1.988 178.546 176.600 -0.071 0.000 1.048 180 K CA 1.824 58.073 56.287 -0.063 0.000 0.930 180 K CB -0.194 32.276 32.500 -0.050 0.000 0.716 180 K HN 0.450 nan 8.250 nan 0.000 0.444 181 E N -0.236 119.919 120.200 -0.075 0.000 2.153 181 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 181 E C 1.003 177.544 176.600 -0.098 0.000 0.988 181 E CA 0.659 57.009 56.400 -0.082 0.000 0.811 181 E CB -0.083 29.564 29.700 -0.087 0.000 0.746 181 E HN 0.493 nan 8.360 nan 0.000 0.466 182 G N 0.910 109.644 108.800 -0.111 0.000 2.283 182 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.280 182 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.280 182 G C 0.681 175.489 174.900 -0.152 0.000 1.029 182 G CA 0.666 45.686 45.100 -0.133 0.000 0.840 182 G HN 0.279 nan 8.290 nan 0.000 0.505 183 I N -1.343 119.131 120.570 -0.160 0.000 2.333 183 I HA 0.230 4.400 4.170 -0.001 0.000 0.246 183 I C 1.272 177.232 176.117 -0.262 0.000 1.106 183 I CA 0.877 62.061 61.300 -0.194 0.000 1.411 183 I CB 0.113 38.003 38.000 -0.183 0.000 1.082 183 I HN 0.246 nan 8.210 nan 0.000 0.420 184 L N 1.929 123.007 121.223 -0.241 0.000 2.516 184 L HA 0.493 4.833 4.340 -0.001 0.000 0.267 184 L C -1.617 175.126 176.870 -0.212 0.000 0.957 184 L CA -0.389 54.288 54.840 -0.271 0.000 0.860 184 L CB 1.967 43.850 42.059 -0.294 0.000 1.265 184 L HN 0.022 nan 8.230 nan 0.000 0.403 185 L N 4.642 125.741 121.223 -0.207 0.000 2.401 185 L HA 0.558 4.898 4.340 -0.001 0.000 0.266 185 L C -0.624 176.151 176.870 -0.158 0.000 0.991 185 L CA -0.846 53.895 54.840 -0.165 0.000 0.818 185 L CB 2.488 44.454 42.059 -0.154 0.000 1.321 185 L HN 0.522 nan 8.230 nan 0.000 0.413 186 K N 2.715 123.037 120.400 -0.130 0.000 2.182 186 K HA 0.733 5.053 4.320 -0.001 0.000 0.262 186 K C -1.027 175.518 176.600 -0.091 0.000 0.957 186 K CA -0.681 55.535 56.287 -0.118 0.000 0.842 186 K CB 2.802 35.234 32.500 -0.113 0.000 1.099 186 K HN 0.597 nan 8.250 nan 0.000 0.438 187 M N 2.956 122.506 119.600 -0.085 0.000 2.259 187 M HA 0.303 4.782 4.480 -0.001 0.000 0.304 187 M C -1.767 174.500 176.300 -0.055 0.000 1.019 187 M CA -0.453 54.812 55.300 -0.058 0.000 0.922 187 M CB 1.592 34.162 32.600 -0.049 0.000 1.600 187 M HN 0.703 nan 8.290 nan 0.000 0.433 188 K N 4.012 124.395 120.400 -0.027 0.000 2.752 188 K HA 0.239 4.559 4.320 -0.001 0.000 0.199 188 K C -0.015 176.618 176.600 0.055 0.000 1.069 188 K CA -0.405 55.871 56.287 -0.017 0.000 1.033 188 K CB 1.196 33.675 32.500 -0.036 0.000 1.229 188 K HN 0.648 nan 8.250 nan 0.000 0.572 189 Q N 0.455 120.333 119.800 0.130 0.000 2.398 189 Q HA 0.121 4.461 4.340 -0.001 0.000 0.204 189 Q C 0.125 176.380 176.000 0.425 0.000 0.932 189 Q CA 0.616 56.577 55.803 0.264 0.000 0.916 189 Q CB 0.248 29.153 28.738 0.277 0.000 1.024 189 Q HN 0.323 nan 8.270 nan 0.000 0.504 190 F N 1.479 121.455 119.950 0.043 0.000 2.418 190 F HA 0.227 4.753 4.527 -0.001 0.000 0.341 190 F C 0.888 176.594 175.800 -0.157 0.000 1.120 190 F CA -0.649 57.339 58.000 -0.019 0.000 1.232 190 F CB 0.446 39.437 39.000 -0.016 0.000 1.175 190 F HN -0.299 nan 8.300 nan 0.000 0.569 191 K N 1.674 121.926 120.400 -0.245 0.000 2.123 191 K HA 0.229 4.549 4.320 -0.001 0.000 0.259 191 K C -1.027 175.392 176.600 -0.301 0.000 0.960 191 K CA -0.738 55.343 56.287 -0.345 0.000 0.872 191 K CB 0.776 32.909 32.500 -0.613 0.000 1.079 191 K HN 0.502 nan 8.250 nan 0.000 0.440 192 D N 1.756 122.048 120.400 -0.180 0.000 2.225 192 D HA 0.403 5.042 4.640 -0.001 0.000 0.248 192 D C -0.821 175.368 176.300 -0.185 0.000 1.096 192 D CA 0.088 53.987 54.000 -0.169 0.000 0.863 192 D CB 1.782 42.524 40.800 -0.096 0.000 1.156 192 D HN 0.614 nan 8.370 nan 0.000 0.450 193 A N 2.535 125.120 122.820 -0.392 0.000 2.593 193 A HA 0.620 4.940 4.320 -0.001 0.000 0.290 193 A C -0.848 176.578 177.584 -0.263 0.000 1.126 193 A CA -0.706 51.094 52.037 -0.395 0.000 0.695 193 A CB 1.958 20.528 19.000 -0.717 0.000 1.290 193 A HN 0.473 nan 8.150 nan 0.000 0.414 194 E N -0.760 119.521 120.200 0.136 0.000 2.288 194 E HA 0.692 5.042 4.350 -0.001 0.000 0.268 194 E C -0.753 176.157 176.600 0.516 0.000 0.885 194 E CA -0.777 55.830 56.400 0.346 0.000 0.767 194 E CB 2.441 32.279 29.700 0.230 0.000 1.220 194 E HN 1.049 nan 8.360 nan 0.000 0.427 195 A N 1.380 124.434 122.820 0.389 0.000 2.572 195 A HA 0.601 4.921 4.320 -0.001 0.000 0.295 195 A C -0.829 176.837 177.584 0.136 0.000 1.072 195 A CA -0.669 51.520 52.037 0.253 0.000 0.691 195 A CB 1.901 20.902 19.000 0.001 0.000 1.291 195 A HN 0.441 nan 8.150 nan 0.000 0.404 196 T N 2.078 116.693 114.554 0.101 0.000 2.845 196 T HA 0.484 4.834 4.350 -0.001 0.000 0.288 196 T C 0.240 174.943 174.700 0.005 0.000 0.980 196 T CA 0.113 62.254 62.100 0.068 0.000 1.071 196 T CB 0.214 69.123 68.868 0.068 0.000 0.941 196 T HN 0.409 nan 8.240 nan 0.000 0.487 197 I N 4.419 124.996 120.570 0.012 0.000 2.496 197 I HA 0.207 4.376 4.170 -0.001 0.000 0.285 197 I C 1.488 177.589 176.117 -0.027 0.000 1.080 197 I CA -0.011 61.267 61.300 -0.037 0.000 1.404 197 I CB 0.692 38.689 38.000 -0.006 0.000 1.403 197 I HN 0.714 nan 8.210 nan 0.000 0.539 198 I N 1.684 122.219 120.570 -0.059 0.000 3.971 198 I HA 0.272 4.442 4.170 -0.001 0.000 0.303 198 I C 0.577 176.668 176.117 -0.044 0.000 1.233 198 I CA 0.058 61.333 61.300 -0.041 0.000 1.346 198 I CB 0.563 38.538 38.000 -0.041 0.000 1.273 198 I HN 0.612 nan 8.210 nan 0.000 0.448 199 S N 0.418 116.081 115.700 -0.063 0.000 2.643 199 S HA 0.730 5.200 4.470 -0.001 0.000 0.270 199 S C -0.920 173.644 174.600 -0.060 0.000 1.166 199 S CA -0.855 57.315 58.200 -0.050 0.000 0.815 199 S CB 2.351 65.529 63.200 -0.036 0.000 1.139 199 S HN 0.218 nan 8.310 nan 0.000 0.472 200 M N 0.814 120.408 119.600 -0.010 0.000 2.593 200 M HA 0.566 5.046 4.480 -0.001 0.000 0.290 200 M C -1.395 174.995 176.300 0.151 0.000 1.244 200 M CA -0.417 54.907 55.300 0.041 0.000 0.857 200 M CB 2.938 35.612 32.600 0.122 0.000 1.738 200 M HN 0.787 nan 8.290 nan 0.000 0.461 201 T N 1.151 115.754 114.554 0.083 0.000 2.841 201 T HA 0.657 5.006 4.350 -0.001 0.000 0.285 201 T C -0.290 174.292 174.700 -0.196 0.000 0.991 201 T CA -0.688 61.424 62.100 0.019 0.000 0.966 201 T CB 1.664 70.500 68.868 -0.053 0.000 0.962 201 T HN 0.739 nan 8.240 nan 0.000 0.438 202 A N 2.064 124.626 122.820 -0.430 0.000 2.386 202 A HA 0.499 4.819 4.320 -0.001 0.000 0.246 202 A C 1.242 178.460 177.584 -0.610 0.000 1.089 202 A CA -0.271 51.178 52.037 -0.981 0.000 0.790 202 A CB 0.038 18.423 19.000 -1.024 0.000 1.042 202 A HN 0.816 nan 8.150 nan 0.000 0.497 203 L N -0.180 120.593 121.223 -0.750 0.000 2.145 203 L HA 0.284 4.624 4.340 -0.001 0.000 0.201 203 L C 0.922 177.435 176.870 -0.594 0.000 1.075 203 L CA 1.493 55.904 54.840 -0.715 0.000 0.773 203 L CB -0.439 41.012 42.059 -1.014 0.000 0.936 203 L HN 0.618 nan 8.230 nan 0.000 0.451 204 F N 1.709 121.529 119.950 -0.216 0.000 2.974 204 F HA 0.300 4.827 4.527 -0.001 0.000 0.292 204 F C 0.784 176.515 175.800 -0.116 0.000 1.209 204 F CA -0.528 57.391 58.000 -0.136 0.000 1.366 204 F CB -0.745 38.187 39.000 -0.113 0.000 1.033 204 F HN 0.074 nan 8.300 nan 0.000 0.516 226 G N 1.330 110.131 108.800 0.002 0.000 2.151 226 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.140 226 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.140 226 G C 0.233 175.135 174.900 0.003 0.000 1.020 226 G CA 0.251 45.350 45.100 -0.001 0.000 0.688 226 G HN 0.495 nan 8.290 nan 0.000 0.500 227 K N 1.110 121.515 120.400 0.008 0.000 2.417 227 K HA 0.264 4.584 4.320 -0.001 0.000 0.196 227 K C 2.387 178.994 176.600 0.012 0.000 1.023 227 K CA 0.784 57.081 56.287 0.017 0.000 1.122 227 K CB 0.037 32.554 32.500 0.029 0.000 0.850 227 K HN 0.991 nan 8.250 nan 0.000 0.521 228 V N -1.165 118.743 119.914 -0.009 0.000 2.764 228 V HA -0.270 3.850 4.120 -0.001 0.000 0.261 228 V C 1.764 177.822 176.094 -0.060 0.000 1.108 228 V CA 1.573 63.849 62.300 -0.040 0.000 1.129 228 V CB -0.689 31.098 31.823 -0.059 0.000 0.701 228 V HN 0.239 nan 8.190 nan 0.000 0.495 229 E N 0.442 120.627 120.200 -0.026 0.000 2.046 229 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 229 E C 1.145 177.757 176.600 0.019 0.000 0.982 229 E CA 0.567 56.956 56.400 -0.018 0.000 0.800 229 E CB -0.034 29.670 29.700 0.006 0.000 0.756 229 E HN 0.781 nan 8.360 nan 0.000 0.449 230 E N 1.492 121.728 120.200 0.059 0.000 2.653 230 E HA -0.114 4.236 4.350 -0.001 0.000 0.264 230 E C -0.400 176.293 176.600 0.155 0.000 0.949 230 E CA 0.100 56.574 56.400 0.122 0.000 0.953 230 E CB 0.423 30.201 29.700 0.129 0.000 0.925 230 E HN -0.019 nan 8.360 nan 0.000 0.475 231 D N 1.545 122.050 120.400 0.175 0.000 2.387 231 D HA 0.411 5.051 4.640 -0.001 0.000 0.255 231 D C -0.935 175.261 176.300 -0.174 0.000 1.081 231 D CA -0.456 53.580 54.000 0.061 0.000 0.994 231 D CB 1.407 42.118 40.800 -0.148 0.000 1.127 231 D HN 0.176 nan 8.370 nan 0.000 0.513 232 V N -1.152 118.491 119.914 -0.452 0.000 3.141 232 V HA 0.529 4.648 4.120 -0.001 0.000 0.312 232 V C -0.048 175.596 176.094 -0.750 0.000 1.157 232 V CA -1.108 60.943 62.300 -0.414 0.000 1.041 232 V CB 1.786 33.493 31.823 -0.194 0.000 1.071 232 V HN 0.576 nan 8.190 nan 0.000 0.441 233 M N 1.995 121.359 119.600 -0.392 0.000 2.219 233 M HA 0.380 4.860 4.480 -0.001 0.000 0.353 233 M C 0.885 176.879 176.300 -0.510 0.000 1.304 233 M CA 1.021 56.077 55.300 -0.407 0.000 1.115 233 M CB 0.863 33.342 32.600 -0.203 0.000 1.664 233 M HN 1.109 nan 8.290 nan 0.000 0.459 234 G N 3.245 111.760 108.800 -0.476 0.000 2.559 234 G HA2 0.103 4.063 3.960 -0.001 0.000 0.209 234 G HA3 0.103 4.063 3.960 -0.001 0.000 0.209 234 G C 0.040 174.788 174.900 -0.252 0.000 1.151 234 G CA 0.613 45.495 45.100 -0.364 0.000 0.824 234 G HN 0.822 nan 8.290 nan 0.000 0.543 235 S N -0.653 114.899 115.700 -0.247 0.000 2.570 235 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 235 S C -0.963 173.507 174.600 -0.216 0.000 1.149 235 S CA -0.943 57.162 58.200 -0.159 0.000 0.837 235 S CB 1.643 64.805 63.200 -0.064 0.000 1.124 235 S HN 0.786 nan 8.310 nan 0.000 0.465 236 I N -0.924 119.518 120.570 -0.213 0.000 2.474 236 I HA 0.840 5.010 4.170 -0.001 0.000 0.294 236 I C -1.055 174.918 176.117 -0.241 0.000 1.005 236 I CA -0.831 60.310 61.300 -0.266 0.000 1.113 236 I CB 1.734 39.488 38.000 -0.409 0.000 1.289 236 I HN 0.446 nan 8.210 nan 0.000 0.436 237 E N 5.232 125.301 120.200 -0.219 0.000 2.197 237 E HA 0.563 4.912 4.350 -0.001 0.000 0.281 237 E C -0.504 175.921 176.600 -0.292 0.000 0.995 237 E CA -0.524 55.727 56.400 -0.249 0.000 0.808 237 E CB 1.999 31.611 29.700 -0.147 0.000 1.093 237 E HN 0.620 nan 8.360 nan 0.000 0.394 238 V N -0.561 119.075 119.914 -0.463 0.000 3.001 238 V HA 0.474 4.594 4.120 -0.001 0.000 0.314 238 V C 0.460 176.394 176.094 -0.266 0.000 1.099 238 V CA -0.749 61.308 62.300 -0.405 0.000 0.989 238 V CB 2.162 33.636 31.823 -0.582 0.000 1.040 238 V HN 0.605 nan 8.190 nan 0.000 0.434 239 D N 1.061 121.414 120.400 -0.077 0.000 2.107 239 D HA -0.038 4.602 4.640 -0.001 0.000 0.204 239 D C 0.388 176.814 176.300 0.210 0.000 0.978 239 D CA 1.213 55.241 54.000 0.048 0.000 0.852 239 D CB -0.016 40.813 40.800 0.049 0.000 1.008 239 D HN 0.869 nan 8.370 nan 0.000 0.458 240 Y N 1.828 122.181 120.300 0.088 0.000 2.942 240 Y HA -0.253 4.297 4.550 -0.001 0.000 0.149 240 Y C -0.799 175.180 175.900 0.131 0.000 1.751 240 Y CA 0.277 58.490 58.100 0.189 0.000 0.938 240 Y CB -1.889 36.803 38.460 0.386 0.000 1.525 240 Y HN 0.360 nan 8.280 nan 0.000 0.350 241 D N 2.057 122.426 120.400 -0.052 0.000 2.802 241 D HA -0.134 4.506 4.640 -0.001 0.000 0.229 241 D C 1.374 177.605 176.300 -0.116 0.000 1.203 241 D CA 2.265 56.179 54.000 -0.143 0.000 0.712 241 D CB -1.177 39.449 40.800 -0.291 0.000 0.973 241 D HN 1.648 nan 8.370 nan 0.000 0.407 242 G N -1.913 106.868 108.800 -0.031 0.000 2.347 242 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.247 242 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.247 242 G C 0.439 175.345 174.900 0.010 0.000 1.037 242 G CA 0.225 45.315 45.100 -0.016 0.000 0.622 242 G HN 0.646 nan 8.290 nan 0.000 0.521 243 V N 2.268 122.196 119.914 0.024 0.000 2.368 243 V HA 0.515 4.634 4.120 -0.001 0.000 0.266 243 V C 0.749 176.988 176.094 0.242 0.000 1.045 243 V CA -0.536 61.818 62.300 0.089 0.000 0.899 243 V CB 1.472 33.316 31.823 0.034 0.000 1.006 243 V HN 0.323 nan 8.190 nan 0.000 0.470 244 V N 7.482 127.500 119.914 0.173 0.000 2.546 244 V HA 0.612 4.731 4.120 -0.001 0.000 0.284 244 V C -0.200 176.052 176.094 0.262 0.000 1.050 244 V CA -0.121 62.271 62.300 0.153 0.000 0.981 244 V CB 0.714 32.563 31.823 0.044 0.000 0.990 244 V HN 0.825 nan 8.190 nan 0.000 0.474 245 F N 1.595 121.518 119.950 -0.045 0.000 2.741 245 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 245 F C -0.374 175.376 175.800 -0.083 0.000 1.149 245 F CA -0.940 57.026 58.000 -0.058 0.000 0.930 245 F CB 1.277 40.240 39.000 -0.062 0.000 1.312 245 F HN 0.423 nan 8.300 nan 0.000 0.450 246 S N 1.256 116.896 115.700 -0.100 0.000 2.651 246 S HA 0.837 5.307 4.470 -0.001 0.000 0.291 246 S C -0.899 173.638 174.600 -0.106 0.000 1.141 246 S CA -0.725 57.356 58.200 -0.198 0.000 1.027 246 S CB 1.773 64.927 63.200 -0.076 0.000 1.043 246 S HN 0.704 nan 8.310 nan 0.000 0.530 247 I N 1.540 122.035 120.570 -0.126 0.000 2.411 247 I HA 0.434 4.604 4.170 -0.001 0.000 0.284 247 I C 0.773 176.986 176.117 0.160 0.000 1.012 247 I CA -0.753 60.555 61.300 0.013 0.000 1.119 247 I CB 1.808 39.777 38.000 -0.050 0.000 1.261 247 I HN 0.993 nan 8.210 nan 0.000 0.448 248 G N 3.664 112.561 108.800 0.162 0.000 3.192 248 G HA2 0.146 4.106 3.960 -0.001 0.000 0.239 248 G HA3 0.146 4.106 3.960 -0.001 0.000 0.239 248 G C 0.355 175.424 174.900 0.281 0.000 1.084 248 G CA 0.165 45.420 45.100 0.259 0.000 0.784 248 G HN 0.554 nan 8.290 nan 0.000 0.540 249 T N -4.332 110.226 114.554 0.007 0.000 2.916 249 T HA 0.599 4.949 4.350 -0.001 0.000 0.292 249 T C 0.766 175.183 174.700 -0.472 0.000 1.055 249 T CA 0.205 62.236 62.100 -0.116 0.000 1.009 249 T CB 2.137 71.012 68.868 0.012 0.000 1.118 249 T HN 1.127 nan 8.240 nan 0.000 0.497 250 G N 0.679 109.284 108.800 -0.325 0.000 2.211 250 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.201 250 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.201 250 G C -0.279 174.575 174.900 -0.077 0.000 0.997 250 G CA -0.185 44.780 45.100 -0.225 0.000 0.652 250 G HN 0.901 nan 8.290 nan 0.000 0.500 251 F N 2.263 122.339 119.950 0.210 0.000 2.492 251 F HA 0.698 5.225 4.527 -0.000 0.000 0.327 251 F C 0.335 176.190 175.800 0.092 0.000 1.079 251 F CA -1.631 56.473 58.000 0.173 0.000 0.967 251 F CB 0.818 39.831 39.000 0.020 0.000 1.169 251 F HN 0.122 nan 8.300 nan 0.000 0.472 252 D N 0.682 121.252 120.400 0.283 0.000 2.451 252 D HA 0.481 5.121 4.640 -0.001 0.000 0.259 252 D C 1.084 177.464 176.300 0.134 0.000 1.201 252 D CA -0.477 53.622 54.000 0.165 0.000 1.028 252 D CB 0.442 41.310 40.800 0.112 0.000 1.095 252 D HN 0.606 nan 8.370 nan 0.000 0.539 253 A N -0.199 122.676 122.820 0.091 0.000 1.917 253 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 253 A C 1.828 179.443 177.584 0.052 0.000 1.182 253 A CA 2.146 54.223 52.037 0.066 0.000 0.633 253 A CB -1.113 17.928 19.000 0.069 0.000 0.819 253 A HN 0.809 nan 8.150 nan 0.000 0.448 254 D N -0.757 119.675 120.400 0.053 0.000 2.106 254 D HA -0.244 4.396 4.640 -0.001 0.000 0.191 254 D C 2.019 178.320 176.300 0.001 0.000 0.997 254 D CA 1.989 56.008 54.000 0.032 0.000 0.834 254 D CB -0.176 40.645 40.800 0.035 0.000 0.956 254 D HN 0.664 nan 8.370 nan 0.000 0.448 255 Q N -0.132 119.678 119.800 0.016 0.000 2.050 255 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 255 Q C 2.602 178.580 176.000 -0.037 0.000 0.980 255 Q CA 1.170 56.943 55.803 -0.051 0.000 0.840 255 Q CB -0.033 28.789 28.738 0.140 0.000 0.898 255 Q HN 0.297 nan 8.270 nan 0.000 0.424 256 R N 0.292 120.782 120.500 -0.016 0.000 2.105 256 R HA -0.129 4.211 4.340 -0.001 0.000 0.239 256 R C 2.413 178.716 176.300 0.004 0.000 1.135 256 R CA 1.114 57.155 56.100 -0.098 0.000 0.967 256 R CB -0.314 29.890 30.300 -0.159 0.000 0.861 256 R HN 0.161 nan 8.270 nan 0.000 0.442 257 R N 1.239 121.758 120.500 0.032 0.000 2.062 257 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 257 R C 1.176 177.548 176.300 0.120 0.000 1.128 257 R CA 1.811 57.968 56.100 0.095 0.000 0.960 257 R CB -0.256 30.090 30.300 0.077 0.000 0.855 257 R HN 0.123 nan 8.270 nan 0.000 0.432 258 D N 0.267 120.684 120.400 0.029 0.000 2.092 258 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 258 D C 1.928 178.271 176.300 0.071 0.000 0.994 258 D CA 1.328 55.330 54.000 0.003 0.000 0.828 258 D CB -0.620 40.100 40.800 -0.134 0.000 0.963 258 D HN 0.219 nan 8.370 nan 0.000 0.450 259 F N -0.216 119.674 119.950 -0.099 0.000 2.120 259 F HA -0.210 4.317 4.527 -0.001 0.000 0.300 259 F C 2.549 178.418 175.800 0.116 0.000 1.095 259 F CA 0.829 58.729 58.000 -0.168 0.000 1.249 259 F CB -0.080 38.708 39.000 -0.355 0.000 0.995 259 F HN 0.127 nan 8.300 nan 0.000 0.480 260 W N 0.679 122.044 121.300 0.108 0.000 2.453 260 W HA -0.143 4.517 4.660 -0.001 0.000 0.289 260 W C 2.036 178.598 176.519 0.071 0.000 1.215 260 W CA 0.876 58.253 57.345 0.053 0.000 1.297 260 W CB -0.087 29.369 29.460 -0.007 0.000 1.113 260 W HN 0.047 nan 8.180 nan 0.000 0.551 261 Q N 0.057 119.970 119.800 0.189 0.000 2.172 261 Q HA -0.119 4.221 4.340 -0.001 0.000 0.200 261 Q C 0.466 176.472 176.000 0.009 0.000 0.964 261 Q CA 1.326 57.174 55.803 0.074 0.000 0.855 261 Q CB -0.632 28.172 28.738 0.111 0.000 0.918 261 Q HN 0.385 nan 8.270 nan 0.000 0.444 262 N N 0.163 118.920 118.700 0.094 0.000 2.480 262 N HA 0.034 4.774 4.740 -0.001 0.000 0.281 262 N C 0.724 176.276 175.510 0.069 0.000 1.381 262 N CA -0.104 52.972 53.050 0.043 0.000 0.903 262 N CB 0.562 39.071 38.487 0.038 0.000 1.274 262 N HN 0.179 nan 8.380 nan 0.000 0.505 263 K N 0.137 120.571 120.400 0.057 0.000 2.160 263 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 263 K C 0.609 177.207 176.600 -0.003 0.000 1.047 263 K CA 1.384 57.729 56.287 0.097 0.000 0.930 263 K CB -0.030 32.394 32.500 -0.127 0.000 0.720 263 K HN 0.088 nan 8.250 nan 0.000 0.450 264 E N 1.253 121.394 120.200 -0.100 0.000 2.265 264 E HA -0.080 4.270 4.350 -0.001 0.000 0.196 264 E C 1.679 178.199 176.600 -0.133 0.000 0.996 264 E CA 1.269 57.604 56.400 -0.108 0.000 0.832 264 E CB -0.012 29.619 29.700 -0.114 0.000 0.756 264 E HN 0.319 nan 8.360 nan 0.000 0.491 265 S N -0.601 114.955 115.700 -0.240 0.000 2.458 265 S HA 0.017 4.487 4.470 -0.001 0.000 0.223 265 S C 1.006 175.320 174.600 -0.476 0.000 1.019 265 S CA 0.342 58.294 58.200 -0.415 0.000 0.937 265 S CB -0.068 62.746 63.200 -0.643 0.000 0.788 265 S HN 0.363 nan 8.310 nan 0.000 0.511 266 Y N 0.803 121.146 120.300 0.072 0.000 2.478 266 Y HA 0.321 4.871 4.550 -0.001 0.000 0.261 266 Y C 0.526 176.469 175.900 0.071 0.000 1.127 266 Y CA -0.539 57.637 58.100 0.127 0.000 1.288 266 Y CB 0.114 38.745 38.460 0.286 0.000 1.084 266 Y HN 0.100 nan 8.280 nan 0.000 0.530 267 I N 1.385 122.017 120.570 0.104 0.000 2.662 267 I HA 0.008 4.178 4.170 -0.001 0.000 0.285 267 I C 1.371 177.514 176.117 0.044 0.000 1.161 267 I CA 1.111 62.442 61.300 0.051 0.000 1.415 267 I CB -0.156 37.846 38.000 0.003 0.000 1.385 267 I HN 0.594 nan 8.210 nan 0.000 0.552 268 G N 5.639 114.469 108.800 0.051 0.000 2.194 268 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.236 268 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.236 268 G C 0.481 175.430 174.900 0.081 0.000 0.987 268 G CA -0.421 44.709 45.100 0.050 0.000 0.635 268 G HN 0.461 nan 8.290 nan 0.000 0.520 269 K N -0.002 120.473 120.400 0.125 0.000 2.237 269 K HA 0.551 4.870 4.320 -0.001 0.000 0.270 269 K C 0.307 177.006 176.600 0.165 0.000 1.015 269 K CA -0.566 55.823 56.287 0.171 0.000 0.949 269 K CB 1.053 33.723 32.500 0.283 0.000 0.976 269 K HN 0.257 nan 8.250 nan 0.000 0.472 270 M N 2.871 122.572 119.600 0.167 0.000 2.144 270 M HA 0.131 4.610 4.480 -0.001 0.000 0.356 270 M C -0.796 175.631 176.300 0.213 0.000 1.217 270 M CA -0.651 54.750 55.300 0.169 0.000 1.087 270 M CB 0.885 33.573 32.600 0.148 0.000 1.609 270 M HN 0.323 nan 8.290 nan 0.000 0.467 271 V N 2.505 122.559 119.914 0.233 0.000 2.581 271 V HA 0.655 4.774 4.120 -0.001 0.000 0.303 271 V C -0.617 175.647 176.094 0.283 0.000 1.041 271 V CA -0.979 61.500 62.300 0.297 0.000 0.907 271 V CB 1.563 33.634 31.823 0.413 0.000 0.994 271 V HN 0.778 nan 8.190 nan 0.000 0.442 272 K N 4.336 124.843 120.400 0.178 0.000 2.201 272 K HA 0.672 4.992 4.320 -0.001 0.000 0.278 272 K C -0.845 175.856 176.600 0.168 0.000 1.027 272 K CA -0.065 56.299 56.287 0.127 0.000 0.909 272 K CB 1.304 33.804 32.500 -0.001 0.000 1.062 272 K HN 0.821 nan 8.250 nan 0.000 0.465 273 F N -0.797 119.150 119.950 -0.005 0.000 2.685 273 F HA 0.630 5.157 4.527 -0.001 0.000 0.315 273 F C -1.086 174.782 175.800 0.113 0.000 1.126 273 F CA -1.361 56.661 58.000 0.036 0.000 0.950 273 F CB 1.508 40.572 39.000 0.107 0.000 1.360 273 F HN 0.153 nan 8.300 nan 0.000 0.469 274 K N 0.570 121.069 120.400 0.165 0.000 2.400 274 K HA 0.678 4.998 4.320 -0.001 0.000 0.246 274 K C -1.932 174.931 176.600 0.438 0.000 0.995 274 K CA -0.978 55.395 56.287 0.144 0.000 0.840 274 K CB 2.898 35.535 32.500 0.228 0.000 1.293 274 K HN 0.848 nan 8.250 nan 0.000 0.445 275 Y N -1.896 118.436 120.300 0.053 0.000 2.741 275 Y HA 0.501 5.051 4.550 -0.001 0.000 0.339 275 Y C -1.877 173.660 175.900 -0.605 0.000 1.226 275 Y CA -1.523 56.478 58.100 -0.164 0.000 1.072 275 Y CB 0.641 39.078 38.460 -0.039 0.000 1.331 275 Y HN 0.414 nan 8.280 nan 0.000 0.453 276 F N 2.809 122.196 119.950 -0.939 0.000 2.391 276 F HA 0.441 4.967 4.527 -0.001 0.000 0.359 276 F C 0.212 175.808 175.800 -0.340 0.000 1.122 276 F CA -1.060 56.464 58.000 -0.793 0.000 1.120 276 F CB 1.156 39.829 39.000 -0.544 0.000 1.142 276 F HN 0.677 nan 8.300 nan 0.000 0.483 277 E N 7.903 127.466 120.200 -1.062 0.000 2.271 277 E HA 0.238 4.588 4.350 -0.001 0.000 0.255 277 E C 0.125 176.253 176.600 -0.787 0.000 1.177 277 E CA 0.358 56.363 56.400 -0.659 0.000 0.946 277 E CB -0.132 29.266 29.700 -0.504 0.000 1.009 277 E HN 0.784 nan 8.360 nan 0.000 0.451 285 R N 1.366 121.811 120.500 -0.093 0.000 2.490 285 R HA 0.433 4.773 4.340 -0.001 0.000 0.278 285 R C 0.194 176.476 176.300 -0.030 0.000 1.069 285 R CA -0.471 55.502 56.100 -0.211 0.000 1.080 285 R CB -0.234 29.880 30.300 -0.309 0.000 1.030 285 R HN 0.711 nan 8.270 nan 0.000 0.491 286 F N 0.064 120.085 119.950 0.119 0.000 2.970 286 F HA -0.206 4.321 4.527 -0.001 0.000 0.251 286 F C -1.419 174.560 175.800 0.300 0.000 0.993 286 F CA -0.369 57.756 58.000 0.207 0.000 0.869 286 F CB -1.379 37.789 39.000 0.279 0.000 0.762 286 F HN 0.306 nan 8.300 nan 0.000 0.817 287 P HA 0.274 nan 4.420 nan 0.000 0.271 287 P C -0.298 177.265 177.300 0.438 0.000 1.218 287 P CA 0.147 63.550 63.100 0.504 0.000 0.780 287 P CB 1.950 33.939 31.700 0.481 0.000 0.901 288 V N 3.695 123.886 119.914 0.463 0.000 2.686 288 V HA 0.249 4.368 4.120 -0.001 0.000 0.306 288 V C -0.200 176.046 176.094 0.253 0.000 1.065 288 V CA -0.779 61.682 62.300 0.269 0.000 0.894 288 V CB 1.603 33.551 31.823 0.209 0.000 1.004 288 V HN 0.476 nan 8.190 nan 0.000 0.424 289 F N 5.168 125.056 119.950 -0.104 0.000 2.495 289 F HA 0.408 4.935 4.527 -0.001 0.000 0.365 289 F C 0.681 176.454 175.800 -0.044 0.000 1.090 289 F CA 0.007 57.938 58.000 -0.115 0.000 1.235 289 F CB 0.654 39.352 39.000 -0.504 0.000 1.119 289 F HN 0.346 nan 8.300 nan 0.000 0.562 290 I N 3.611 123.769 120.570 -0.686 0.000 3.132 290 I HA 0.376 4.545 4.170 -0.001 0.000 0.255 290 I C 1.112 176.690 176.117 -0.898 0.000 1.118 290 I CA 0.792 61.756 61.300 -0.561 0.000 1.463 290 I CB -0.699 37.151 38.000 -0.250 0.000 1.356 290 I HN 0.675 nan 8.210 nan 0.000 0.463 291 G N 0.464 108.651 108.800 -1.022 0.000 2.506 291 G HA2 0.479 4.439 3.960 -0.001 0.000 0.292 291 G HA3 0.479 4.439 3.960 -0.001 0.000 0.292 291 G C -1.770 173.060 174.900 -0.117 0.000 1.425 291 G CA -0.371 44.377 45.100 -0.587 0.000 0.788 291 G HN -0.101 nan 8.290 nan 0.000 0.490 292 I N 0.275 120.967 120.570 0.203 0.000 2.713 292 I HA 0.776 4.946 4.170 -0.001 0.000 0.300 292 I C 0.644 176.870 176.117 0.182 0.000 1.009 292 I CA -0.039 61.449 61.300 0.314 0.000 1.305 292 I CB 0.801 39.009 38.000 0.347 0.000 1.430 292 I HN 0.847 nan 8.210 nan 0.000 0.546 293 R N 0.000 120.615 120.500 0.191 0.000 2.786 293 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 293 R CA 0.000 56.183 56.100 0.139 0.000 0.921 293 R CB 0.000 30.368 30.300 0.114 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535