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 1qwk_1_A DATA FIRST_RESID 5 DATA SEQUENCE TASIKLSNGV EMPVIGLGTW QSSPAEVITA VKTAVKAGYR LIDTASVYQN DATA SEQUENCE EEAIGTAIKE LLEEGVVKRE ELFITTKAWT HELAPGKLEG GLRESLKKLQ DATA SEQUENCE LEYVDLYLAH MPAAFNDDMS EHIASPVEDV WRQFDAVYKA GLAKAVGVSN DATA SEQUENCE WNNDQISRAL ALGLTPVHNS QVELHLYFPQ HDHVDFCKKH NISVTSYATL DATA SEQUENCE GSPGRVNFTL PTGQKLDWAP APSDLQDQNV LALAEKTHKT PAQVLLRYAL DATA SEQUENCE DRGCAILPKS IQENRIKENF EVFDFSLTEE DIAKLEESKN SQRLFLQDFM DATA SEQUENCE TGHPEDAFAA ER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.639 174.700 -0.102 0.000 1.109 5 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 5 T CB 0.000 68.871 68.868 0.006 0.000 0.612 6 A N 2.960 125.656 122.820 -0.207 0.000 2.522 6 A HA 0.661 4.981 4.320 -0.001 0.000 0.256 6 A C 0.397 177.920 177.584 -0.103 0.000 1.086 6 A CA 0.189 52.103 52.037 -0.205 0.000 0.763 6 A CB -0.010 18.756 19.000 -0.391 0.000 1.024 6 A HN 0.747 nan 8.150 nan 0.000 0.502 7 S N 1.435 117.092 115.700 -0.071 0.000 2.651 7 S HA 0.670 5.140 4.470 -0.001 0.000 0.279 7 S C -0.808 173.761 174.600 -0.052 0.000 1.148 7 S CA -0.617 57.547 58.200 -0.060 0.000 0.837 7 S CB 1.184 64.355 63.200 -0.048 0.000 1.138 7 S HN 0.548 nan 8.310 nan 0.000 0.478 8 I N 1.924 122.456 120.570 -0.063 0.000 2.377 8 I HA 0.395 4.565 4.170 -0.001 0.000 0.293 8 I C 0.126 176.220 176.117 -0.038 0.000 0.987 8 I CA -0.624 60.647 61.300 -0.049 0.000 1.185 8 I CB 1.587 39.554 38.000 -0.055 0.000 1.341 8 I HN 0.614 nan 8.210 nan 0.000 0.455 9 K N 6.912 127.299 120.400 -0.021 0.000 2.285 9 K HA 0.438 4.757 4.320 -0.001 0.000 0.286 9 K C -0.549 176.052 176.600 0.001 0.000 1.072 9 K CA -0.471 55.813 56.287 -0.005 0.000 0.913 9 K CB 0.667 33.165 32.500 -0.004 0.000 1.067 9 K HN 0.493 nan 8.250 nan 0.000 0.479 10 L N 2.655 123.885 121.223 0.012 0.000 2.472 10 L HA 0.024 4.363 4.340 -0.001 0.000 0.260 10 L C 1.879 178.762 176.870 0.021 0.000 1.209 10 L CA -0.192 54.660 54.840 0.021 0.000 0.817 10 L CB 1.043 43.109 42.059 0.012 0.000 1.106 10 L HN 0.832 nan 8.230 nan 0.000 0.479 11 S N 0.108 115.846 115.700 0.062 0.000 2.440 11 S HA -0.168 4.302 4.470 -0.001 0.000 0.238 11 S C 1.109 175.747 174.600 0.064 0.000 1.010 11 S CA 1.225 59.471 58.200 0.076 0.000 0.972 11 S CB -0.526 62.747 63.200 0.123 0.000 0.774 11 S HN 0.869 nan 8.310 nan 0.000 0.501 12 N N 0.692 119.395 118.700 0.004 0.000 2.268 12 N HA 0.278 5.017 4.740 -0.001 0.000 0.204 12 N C 1.188 176.703 175.510 0.008 0.000 1.124 12 N CA 0.530 53.586 53.050 0.008 0.000 0.838 12 N CB -0.162 38.293 38.487 -0.053 0.000 0.994 12 N HN 0.584 nan 8.380 nan 0.000 0.489 13 G N -0.641 108.163 108.800 0.006 0.000 2.217 13 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.246 13 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.246 13 G C -0.220 174.695 174.900 0.025 0.000 0.990 13 G CA 0.154 45.263 45.100 0.016 0.000 0.627 13 G HN 0.295 nan 8.290 nan 0.000 0.522 14 V N 2.258 122.189 119.914 0.028 0.000 2.585 14 V HA 0.296 4.415 4.120 -0.001 0.000 0.296 14 V C 0.554 176.714 176.094 0.109 0.000 1.035 14 V CA 0.072 62.423 62.300 0.085 0.000 1.084 14 V CB 1.431 33.325 31.823 0.117 0.000 0.953 14 V HN 0.325 nan 8.190 nan 0.000 0.483 15 E N 5.078 125.357 120.200 0.132 0.000 2.167 15 E HA 0.318 4.668 4.350 -0.001 0.000 0.284 15 E C -0.397 176.248 176.600 0.075 0.000 1.016 15 E CA -0.248 56.202 56.400 0.083 0.000 0.817 15 E CB 1.727 31.467 29.700 0.066 0.000 1.080 15 E HN 0.617 nan 8.360 nan 0.000 0.397 16 M N 4.888 124.410 119.600 -0.129 0.000 2.167 16 M HA 0.352 4.832 4.480 -0.001 0.000 0.333 16 M C -2.621 173.463 176.300 -0.359 0.000 1.030 16 M CA -1.966 52.994 55.300 -0.566 0.000 0.963 16 M CB 1.674 33.890 32.600 -0.639 0.000 1.589 16 M HN -0.047 nan 8.290 nan 0.000 0.431 17 P HA -0.086 nan 4.420 nan 0.000 0.264 17 P C 0.817 178.065 177.300 -0.087 0.000 1.183 17 P CA -0.131 62.901 63.100 -0.113 0.000 0.763 17 P CB 0.454 32.146 31.700 -0.014 0.000 0.807 18 V N 2.592 122.498 119.914 -0.013 0.000 2.809 18 V HA 0.010 4.129 4.120 -0.001 0.000 0.256 18 V C 0.818 176.961 176.094 0.081 0.000 1.080 18 V CA 1.101 63.418 62.300 0.028 0.000 1.102 18 V CB -0.769 31.096 31.823 0.071 0.000 0.705 18 V HN 0.414 nan 8.190 nan 0.000 0.475 19 I N 0.314 120.965 120.570 0.135 0.000 2.582 19 I HA 0.818 4.987 4.170 -0.001 0.000 0.292 19 I C 0.015 176.284 176.117 0.254 0.000 1.066 19 I CA -0.307 61.098 61.300 0.176 0.000 1.053 19 I CB 1.666 39.761 38.000 0.159 0.000 1.241 19 I HN 0.224 nan 8.210 nan 0.000 0.421 20 G N 5.990 114.985 108.800 0.325 0.000 2.694 20 G HA2 0.523 4.482 3.960 -0.001 0.000 0.290 20 G HA3 0.523 4.482 3.960 -0.001 0.000 0.290 20 G C -2.101 173.055 174.900 0.426 0.000 1.386 20 G CA -0.786 44.554 45.100 0.400 0.000 0.872 20 G HN 0.532 nan 8.290 nan 0.000 0.475 21 L N 1.443 122.825 121.223 0.266 0.000 2.265 21 L HA 0.687 5.027 4.340 -0.001 0.000 0.288 21 L C 0.754 177.696 176.870 0.121 0.000 1.058 21 L CA -0.306 54.572 54.840 0.063 0.000 0.809 21 L CB 0.765 42.735 42.059 -0.149 0.000 1.179 21 L HN 0.594 nan 8.230 nan 0.000 0.429 22 G N 2.167 111.053 108.800 0.144 0.000 2.339 22 G HA2 0.391 4.351 3.960 -0.001 0.000 0.287 22 G HA3 0.391 4.351 3.960 -0.001 0.000 0.287 22 G C 0.587 175.548 174.900 0.103 0.000 1.163 22 G CA 0.246 45.472 45.100 0.211 0.000 0.872 22 G HN 0.796 nan 8.290 nan 0.000 0.464 23 T N -0.359 114.255 114.554 0.100 0.000 3.105 23 T HA -0.001 4.349 4.350 -0.001 0.000 0.253 23 T C 1.525 176.034 174.700 -0.319 0.000 1.047 23 T CA -0.046 62.017 62.100 -0.062 0.000 0.944 23 T CB -0.185 68.705 68.868 0.036 0.000 1.016 23 T HN 0.788 nan 8.240 nan 0.000 0.544 24 W N 1.160 122.078 121.300 -0.637 0.000 2.468 24 W HA 0.075 4.735 4.660 -0.001 0.000 0.262 24 W C 0.325 176.494 176.519 -0.583 0.000 1.241 24 W CA 0.117 56.770 57.345 -1.155 0.000 1.232 24 W CB -0.639 28.326 29.460 -0.824 0.000 1.124 24 W HN 0.257 nan 8.180 nan 0.000 0.597 25 Q N 1.094 120.348 119.800 -0.909 0.000 2.206 25 Q HA 0.201 4.540 4.340 -0.001 0.000 0.265 25 Q C -0.583 175.154 176.000 -0.438 0.000 0.866 25 Q CA 0.226 55.563 55.803 -0.778 0.000 1.073 25 Q CB 0.834 28.951 28.738 -1.035 0.000 1.165 25 Q HN 0.013 nan 8.270 nan 0.000 0.465 26 S N 0.406 115.907 115.700 -0.332 0.000 2.561 26 S HA 0.421 4.891 4.470 -0.001 0.000 0.303 26 S C 0.004 174.521 174.600 -0.138 0.000 1.110 26 S CA -0.615 57.462 58.200 -0.207 0.000 1.034 26 S CB 1.782 64.881 63.200 -0.168 0.000 1.010 26 S HN 0.309 nan 8.310 nan 0.000 0.482 27 S N 2.823 118.459 115.700 -0.108 0.000 2.645 27 S HA 0.386 4.856 4.470 -0.001 0.000 0.266 27 S C -2.105 172.465 174.600 -0.049 0.000 1.258 27 S CA -1.078 57.080 58.200 -0.070 0.000 0.990 27 S CB 0.187 63.349 63.200 -0.064 0.000 0.967 27 S HN 0.310 nan 8.310 nan 0.000 0.556 28 P HA -0.108 nan 4.420 nan 0.000 0.216 28 P C 1.486 178.769 177.300 -0.027 0.000 1.153 28 P CA 2.081 65.169 63.100 -0.020 0.000 0.858 28 P CB -0.209 31.484 31.700 -0.012 0.000 0.789 29 A N -0.322 122.478 122.820 -0.033 0.000 1.897 29 A HA -0.186 4.134 4.320 -0.001 0.000 0.215 29 A C 2.102 179.660 177.584 -0.043 0.000 1.181 29 A CA 1.459 53.476 52.037 -0.034 0.000 0.620 29 A CB -1.051 17.929 19.000 -0.033 0.000 0.821 29 A HN 0.173 nan 8.150 nan 0.000 0.443 30 E N -0.595 119.573 120.200 -0.054 0.000 2.106 30 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 30 E C 1.869 178.427 176.600 -0.069 0.000 0.984 30 E CA 0.979 57.339 56.400 -0.066 0.000 0.806 30 E CB -0.251 29.398 29.700 -0.085 0.000 0.750 30 E HN 0.347 nan 8.360 nan 0.000 0.458 31 V N 1.368 121.244 119.914 -0.064 0.000 2.515 31 V HA -0.220 3.899 4.120 -0.001 0.000 0.250 31 V C 1.965 178.030 176.094 -0.049 0.000 1.058 31 V CA 1.326 63.590 62.300 -0.059 0.000 1.064 31 V CB -0.215 31.584 31.823 -0.039 0.000 0.675 31 V HN 0.243 nan 8.190 nan 0.000 0.461 32 I N -0.240 120.307 120.570 -0.040 0.000 2.142 32 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 32 I C 2.483 178.575 176.117 -0.043 0.000 1.078 32 I CA 2.194 63.473 61.300 -0.035 0.000 1.343 32 I CB -0.777 37.206 38.000 -0.028 0.000 1.046 32 I HN 0.294 nan 8.210 nan 0.000 0.405 33 T N 0.729 115.255 114.554 -0.047 0.000 2.788 33 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 33 T C 2.024 176.685 174.700 -0.066 0.000 1.044 33 T CA 1.354 63.424 62.100 -0.050 0.000 1.139 33 T CB -0.296 68.544 68.868 -0.048 0.000 0.867 33 T HN 0.474 nan 8.240 nan 0.000 0.454 34 A N 0.986 123.759 122.820 -0.079 0.000 1.873 34 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 34 A C 2.587 180.095 177.584 -0.126 0.000 1.186 34 A CA 1.280 53.252 52.037 -0.108 0.000 0.616 34 A CB -1.004 17.927 19.000 -0.116 0.000 0.823 34 A HN 0.343 nan 8.150 nan 0.000 0.442 35 V N 0.369 120.227 119.914 -0.094 0.000 2.295 35 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 35 V C 2.458 178.507 176.094 -0.076 0.000 1.049 35 V CA 2.406 64.655 62.300 -0.084 0.000 1.024 35 V CB -0.709 31.088 31.823 -0.043 0.000 0.648 35 V HN 0.559 nan 8.190 nan 0.000 0.447 36 K N -0.325 120.039 120.400 -0.059 0.000 2.097 36 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 36 K C 2.195 178.762 176.600 -0.055 0.000 1.049 36 K CA 1.849 58.108 56.287 -0.046 0.000 0.933 36 K CB -0.483 31.995 32.500 -0.036 0.000 0.717 36 K HN 0.457 nan 8.250 nan 0.000 0.442 37 T N 1.164 115.675 114.554 -0.071 0.000 2.777 37 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 37 T C 2.042 176.686 174.700 -0.093 0.000 1.040 37 T CA 1.357 63.414 62.100 -0.071 0.000 1.141 37 T CB -0.225 68.599 68.868 -0.074 0.000 0.868 37 T HN 0.333 nan 8.240 nan 0.000 0.444 38 A N 1.015 123.731 122.820 -0.174 0.000 1.877 38 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 38 A C 2.585 180.140 177.584 -0.048 0.000 1.186 38 A CA 1.400 53.264 52.037 -0.288 0.000 0.620 38 A CB -1.047 17.570 19.000 -0.639 0.000 0.822 38 A HN 0.343 nan 8.150 nan 0.000 0.443 39 V N 0.207 120.095 119.914 -0.043 0.000 2.343 39 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 39 V C 2.371 178.450 176.094 -0.025 0.000 1.051 39 V CA 2.345 64.645 62.300 0.000 0.000 1.036 39 V CB -0.690 31.134 31.823 0.002 0.000 0.654 39 V HN 0.547 nan 8.190 nan 0.000 0.451 40 K N 0.265 120.645 120.400 -0.034 0.000 2.283 40 K HA -0.016 4.303 4.320 -0.001 0.000 0.202 40 K C 2.106 178.674 176.600 -0.054 0.000 1.048 40 K CA 1.220 57.487 56.287 -0.033 0.000 0.948 40 K CB -0.264 32.221 32.500 -0.024 0.000 0.742 40 K HN 0.490 nan 8.250 nan 0.000 0.458 41 A N 0.128 122.900 122.820 -0.080 0.000 2.072 41 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 41 A C 1.603 178.924 177.584 -0.438 0.000 1.156 41 A CA 1.291 53.236 52.037 -0.152 0.000 0.701 41 A CB 0.025 18.983 19.000 -0.071 0.000 0.816 41 A HN 0.408 nan 8.150 nan 0.000 0.458 42 G N -3.034 105.511 108.800 -0.426 0.000 2.485 42 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.181 42 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.181 42 G C 0.007 174.665 174.900 -0.403 0.000 0.999 42 G CA -0.243 44.541 45.100 -0.526 0.000 0.721 42 G HN 0.291 nan 8.290 nan 0.000 0.486 43 Y N 1.295 121.305 120.300 -0.484 0.000 2.610 43 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 43 Y C 1.721 177.630 175.900 0.015 0.000 1.201 43 Y CA 0.274 58.327 58.100 -0.078 0.000 1.465 43 Y CB 0.636 39.073 38.460 -0.038 0.000 1.283 43 Y HN -0.040 nan 8.280 nan 0.000 0.563 44 R N 2.886 123.533 120.500 0.245 0.000 2.549 44 R HA 0.281 4.621 4.340 -0.001 0.000 0.344 44 R C -1.191 175.249 176.300 0.232 0.000 0.979 44 R CA -0.143 56.072 56.100 0.191 0.000 1.140 44 R CB 0.319 30.708 30.300 0.148 0.000 1.377 44 R HN 0.624 nan 8.270 nan 0.000 0.541 45 L N 1.013 122.394 121.223 0.264 0.000 2.410 45 L HA 0.564 4.903 4.340 -0.001 0.000 0.270 45 L C -1.405 175.618 176.870 0.256 0.000 0.983 45 L CA -0.739 54.271 54.840 0.284 0.000 0.822 45 L CB 1.669 43.851 42.059 0.206 0.000 1.285 45 L HN -0.205 nan 8.230 nan 0.000 0.409 46 I N 3.358 124.070 120.570 0.237 0.000 2.436 46 I HA 0.346 4.515 4.170 -0.001 0.000 0.289 46 I C -0.851 175.388 176.117 0.203 0.000 1.010 46 I CA -0.374 61.032 61.300 0.176 0.000 1.098 46 I CB 1.574 39.645 38.000 0.117 0.000 1.266 46 I HN 0.608 nan 8.210 nan 0.000 0.434 47 D N 3.950 124.470 120.400 0.200 0.000 2.303 47 D HA 0.555 5.195 4.640 -0.001 0.000 0.236 47 D C -0.339 176.113 176.300 0.253 0.000 1.068 47 D CA 0.020 54.152 54.000 0.220 0.000 0.830 47 D CB 1.514 42.447 40.800 0.222 0.000 1.109 47 D HN 0.601 nan 8.370 nan 0.000 0.496 48 T N 1.659 116.350 114.554 0.230 0.000 2.669 48 T HA 0.875 5.224 4.350 -0.001 0.000 0.283 48 T C -1.764 172.931 174.700 -0.008 0.000 1.019 48 T CA -0.360 61.907 62.100 0.279 0.000 1.039 48 T CB 1.170 70.159 68.868 0.200 0.000 1.374 48 T HN 0.531 nan 8.240 nan 0.000 0.523 49 A N 0.186 122.820 122.820 -0.309 0.000 2.594 49 A HA 0.576 4.895 4.320 -0.001 0.000 0.296 49 A C 0.947 178.339 177.584 -0.320 0.000 1.061 49 A CA 0.282 52.003 52.037 -0.527 0.000 0.689 49 A CB 0.668 18.954 19.000 -1.189 0.000 1.280 49 A HN 1.203 nan 8.150 nan 0.000 0.406 50 S N 0.931 116.582 115.700 -0.081 0.000 2.383 50 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 50 S C 1.648 176.203 174.600 -0.075 0.000 1.030 50 S CA 1.940 60.142 58.200 0.005 0.000 1.002 50 S CB -0.547 62.731 63.200 0.130 0.000 0.829 50 S HN 1.604 nan 8.310 nan 0.000 0.467 51 V N 0.605 120.382 119.914 -0.228 0.000 2.759 51 V HA -0.065 4.055 4.120 -0.001 0.000 0.256 51 V C 1.738 177.721 176.094 -0.185 0.000 1.080 51 V CA 1.244 63.287 62.300 -0.428 0.000 1.101 51 V CB -0.978 30.167 31.823 -1.131 0.000 0.698 51 V HN 0.595 nan 8.190 nan 0.000 0.477 52 Y N 0.262 120.502 120.300 -0.099 0.000 2.509 52 Y HA 0.043 4.592 4.550 -0.001 0.000 0.293 52 Y C 1.718 177.587 175.900 -0.051 0.000 1.133 52 Y CA -0.151 57.916 58.100 -0.055 0.000 1.283 52 Y CB -0.540 37.928 38.460 0.013 0.000 1.001 52 Y HN 0.371 nan 8.280 nan 0.000 0.555 53 Q N 0.152 120.006 119.800 0.090 0.000 2.494 53 Q HA -0.240 4.100 4.340 -0.001 0.000 0.272 53 Q C -0.083 175.952 176.000 0.059 0.000 1.145 53 Q CA 1.136 56.967 55.803 0.047 0.000 0.943 53 Q CB -2.720 26.027 28.738 0.015 0.000 1.338 53 Q HN 0.809 nan 8.270 nan 0.000 0.492 54 N N -1.998 116.760 118.700 0.098 0.000 2.170 54 N HA 0.091 4.831 4.740 -0.001 0.000 0.222 54 N C 0.851 176.401 175.510 0.067 0.000 1.218 54 N CA 0.179 53.273 53.050 0.074 0.000 0.889 54 N CB 0.249 38.784 38.487 0.080 0.000 1.083 54 N HN 0.217 nan 8.380 nan 0.000 0.520 55 E N 0.921 121.160 120.200 0.065 0.000 2.110 55 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 55 E C 1.256 177.871 176.600 0.025 0.000 0.988 55 E CA 1.046 57.475 56.400 0.048 0.000 0.804 55 E CB 0.072 29.797 29.700 0.041 0.000 0.745 55 E HN 0.572 nan 8.360 nan 0.000 0.458 56 E N 0.610 120.822 120.200 0.019 0.000 2.077 56 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 56 E C 2.033 178.636 176.600 0.003 0.000 0.989 56 E CA 0.999 57.403 56.400 0.007 0.000 0.800 56 E CB -0.037 29.667 29.700 0.006 0.000 0.746 56 E HN 0.228 nan 8.360 nan 0.000 0.452 57 A N 0.899 123.722 122.820 0.007 0.000 1.898 57 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 57 A C 2.138 179.721 177.584 -0.001 0.000 1.181 57 A CA 1.164 53.201 52.037 -0.000 0.000 0.620 57 A CB -0.557 18.442 19.000 -0.002 0.000 0.819 57 A HN 0.318 nan 8.150 nan 0.000 0.442 58 I N -0.283 120.293 120.570 0.009 0.000 2.286 58 I HA -0.194 3.976 4.170 -0.001 0.000 0.248 58 I C 2.648 178.764 176.117 -0.002 0.000 1.115 58 I CA 1.031 62.336 61.300 0.009 0.000 1.392 58 I CB -0.585 37.432 38.000 0.029 0.000 1.065 58 I HN 0.406 nan 8.210 nan 0.000 0.418 59 G N 0.259 109.056 108.800 -0.005 0.000 2.422 59 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 59 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 59 G C 1.659 176.548 174.900 -0.018 0.000 1.146 59 G CA 1.339 46.429 45.100 -0.017 0.000 0.769 59 G HN 0.275 nan 8.290 nan 0.000 0.547 60 T N 1.541 116.087 114.554 -0.014 0.000 2.777 60 T HA 0.066 4.415 4.350 -0.001 0.000 0.266 60 T C 2.833 177.523 174.700 -0.016 0.000 1.040 60 T CA 1.390 63.481 62.100 -0.015 0.000 1.141 60 T CB -0.331 68.529 68.868 -0.013 0.000 0.868 60 T HN 0.364 nan 8.240 nan 0.000 0.444 61 A N 1.309 124.120 122.820 -0.015 0.000 1.877 61 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 61 A C 2.278 179.853 177.584 -0.016 0.000 1.186 61 A CA 1.288 53.315 52.037 -0.017 0.000 0.620 61 A CB -0.811 18.178 19.000 -0.018 0.000 0.822 61 A HN 0.522 nan 8.150 nan 0.000 0.443 62 I N -0.696 119.865 120.570 -0.016 0.000 2.226 62 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 62 I C 2.555 178.660 176.117 -0.020 0.000 1.100 62 I CA 1.803 63.092 61.300 -0.017 0.000 1.374 62 I CB -0.288 37.698 38.000 -0.024 0.000 1.057 62 I HN 0.380 nan 8.210 nan 0.000 0.413 63 K N 1.209 121.596 120.400 -0.022 0.000 2.032 63 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 63 K C 1.990 178.580 176.600 -0.017 0.000 1.048 63 K CA 1.756 58.030 56.287 -0.021 0.000 0.927 63 K CB -0.021 32.467 32.500 -0.021 0.000 0.712 63 K HN 0.316 nan 8.250 nan 0.000 0.441 64 E N 0.483 120.674 120.200 -0.015 0.000 2.077 64 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 64 E C 2.108 178.701 176.600 -0.012 0.000 0.989 64 E CA 1.173 57.565 56.400 -0.014 0.000 0.800 64 E CB -0.056 29.635 29.700 -0.014 0.000 0.746 64 E HN 0.288 nan 8.360 nan 0.000 0.452 65 L N 0.611 121.826 121.223 -0.012 0.000 2.046 65 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 65 L C 2.414 179.280 176.870 -0.007 0.000 1.077 65 L CA 0.933 55.768 54.840 -0.009 0.000 0.747 65 L CB -0.333 41.722 42.059 -0.008 0.000 0.896 65 L HN 0.189 nan 8.230 nan 0.000 0.432 66 L N -0.707 120.510 121.223 -0.010 0.000 2.056 66 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 66 L C 2.498 179.363 176.870 -0.007 0.000 1.078 66 L CA 1.290 56.125 54.840 -0.009 0.000 0.749 66 L CB -0.531 41.520 42.059 -0.014 0.000 0.901 66 L HN 0.287 nan 8.230 nan 0.000 0.433 67 E N 0.157 120.352 120.200 -0.009 0.000 2.150 67 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 67 E C 1.855 178.451 176.600 -0.006 0.000 0.985 67 E CA 0.964 57.359 56.400 -0.008 0.000 0.814 67 E CB -0.023 29.672 29.700 -0.009 0.000 0.752 67 E HN 0.536 nan 8.360 nan 0.000 0.466 68 E N -0.380 119.816 120.200 -0.006 0.000 2.427 68 E HA -0.014 4.336 4.350 -0.001 0.000 0.196 68 E C 0.999 177.597 176.600 -0.003 0.000 1.028 68 E CA 0.328 56.725 56.400 -0.005 0.000 0.864 68 E CB 0.238 29.934 29.700 -0.006 0.000 0.813 68 E HN 0.373 nan 8.360 nan 0.000 0.514 69 G N 0.703 109.502 108.800 -0.002 0.000 2.143 69 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.248 69 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.248 69 G C 0.980 175.881 174.900 0.002 0.000 0.991 69 G CA 0.416 45.516 45.100 0.000 0.000 0.689 69 G HN 0.225 nan 8.290 nan 0.000 0.522 70 V N -0.662 119.253 119.914 0.001 0.000 2.307 70 V HA 0.162 4.281 4.120 -0.001 0.000 0.245 70 V C 1.717 177.815 176.094 0.006 0.000 1.045 70 V CA 2.238 64.539 62.300 0.002 0.000 1.024 70 V CB -0.313 31.509 31.823 -0.001 0.000 0.651 70 V HN 1.398 nan 8.190 nan 0.000 0.449 71 V N -3.855 116.064 119.914 0.008 0.000 3.226 71 V HA 0.587 4.707 4.120 -0.001 0.000 0.304 71 V C -1.076 175.025 176.094 0.012 0.000 1.336 71 V CA -1.399 60.910 62.300 0.014 0.000 1.066 71 V CB 2.200 34.036 31.823 0.022 0.000 1.087 71 V HN 0.131 nan 8.190 nan 0.000 0.451 72 K N -0.055 120.355 120.400 0.018 0.000 2.221 72 K HA 0.571 4.891 4.320 -0.001 0.000 0.243 72 K C 0.655 177.265 176.600 0.017 0.000 0.968 72 K CA -0.949 55.347 56.287 0.015 0.000 0.846 72 K CB 2.187 34.699 32.500 0.020 0.000 1.141 72 K HN 0.759 nan 8.250 nan 0.000 0.434 73 R N 1.661 122.164 120.500 0.005 0.000 2.113 73 R HA -0.231 4.109 4.340 -0.001 0.000 0.244 73 R C 1.556 177.870 176.300 0.023 0.000 1.142 73 R CA 2.090 58.183 56.100 -0.011 0.000 0.953 73 R CB -0.340 29.936 30.300 -0.040 0.000 0.860 73 R HN 0.686 nan 8.270 nan 0.000 0.438 74 E N 0.385 120.616 120.200 0.053 0.000 2.267 74 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 74 E C 1.175 177.825 176.600 0.084 0.000 0.998 74 E CA 1.594 58.044 56.400 0.083 0.000 0.830 74 E CB 0.002 29.746 29.700 0.072 0.000 0.751 74 E HN 0.608 nan 8.360 nan 0.000 0.491 75 E N -0.824 119.417 120.200 0.069 0.000 2.442 75 E HA 0.073 4.422 4.350 -0.001 0.000 0.195 75 E C -0.082 176.581 176.600 0.105 0.000 1.030 75 E CA -0.042 56.406 56.400 0.079 0.000 0.869 75 E CB 0.326 30.061 29.700 0.057 0.000 0.857 75 E HN 0.234 nan 8.360 nan 0.000 0.505 76 L N 0.803 122.085 121.223 0.098 0.000 2.325 76 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 76 L C -0.668 176.301 176.870 0.165 0.000 1.023 76 L CA -0.851 54.064 54.840 0.124 0.000 0.811 76 L CB 1.186 43.287 42.059 0.069 0.000 1.249 76 L HN -0.041 nan 8.230 nan 0.000 0.431 77 F N 4.377 124.374 119.950 0.080 0.000 2.375 77 F HA 0.501 5.027 4.527 -0.001 0.000 0.361 77 F C -0.449 175.406 175.800 0.092 0.000 1.117 77 F CA -0.710 57.348 58.000 0.096 0.000 1.037 77 F CB 0.808 39.870 39.000 0.104 0.000 1.192 77 F HN 0.142 nan 8.300 nan 0.000 0.452 78 I N 5.295 125.841 120.570 -0.040 0.000 2.354 78 I HA 0.299 4.469 4.170 -0.001 0.000 0.292 78 I C -0.138 176.014 176.117 0.058 0.000 0.989 78 I CA -0.397 60.932 61.300 0.049 0.000 1.188 78 I CB 1.382 39.364 38.000 -0.032 0.000 1.342 78 I HN 0.475 nan 8.210 nan 0.000 0.457 79 T N 4.600 119.279 114.554 0.210 0.000 2.807 79 T HA 0.550 4.900 4.350 -0.001 0.000 0.279 79 T C 0.088 174.901 174.700 0.187 0.000 0.993 79 T CA -0.371 61.873 62.100 0.240 0.000 0.970 79 T CB 2.142 71.200 68.868 0.317 0.000 0.950 79 T HN 0.686 nan 8.240 nan 0.000 0.441 80 T N 2.264 116.947 114.554 0.216 0.000 2.865 80 T HA 0.671 5.020 4.350 -0.001 0.000 0.294 80 T C -1.668 173.153 174.700 0.202 0.000 1.119 80 T CA -0.826 61.387 62.100 0.189 0.000 1.007 80 T CB 1.142 70.128 68.868 0.197 0.000 1.225 80 T HN 0.547 nan 8.240 nan 0.000 0.515 81 K N 1.009 121.457 120.400 0.080 0.000 2.464 81 K HA 0.747 5.066 4.320 -0.001 0.000 0.253 81 K C -1.108 175.546 176.600 0.090 0.000 0.933 81 K CA -1.026 55.238 56.287 -0.039 0.000 0.801 81 K CB 2.180 34.541 32.500 -0.232 0.000 1.271 81 K HN 0.644 nan 8.250 nan 0.000 0.430 82 A N 2.421 125.236 122.820 -0.009 0.000 2.366 82 A HA 0.199 4.519 4.320 -0.001 0.000 0.272 82 A C -0.718 177.078 177.584 0.352 0.000 1.135 82 A CA -0.595 51.546 52.037 0.173 0.000 0.804 82 A CB 0.283 19.335 19.000 0.086 0.000 1.064 82 A HN 0.794 nan 8.150 nan 0.000 0.499 83 W N 2.366 123.728 121.300 0.104 0.000 2.089 83 W HA 0.136 4.796 4.660 -0.000 0.000 0.362 83 W C 1.480 178.091 176.519 0.153 0.000 1.362 83 W CA 0.239 57.667 57.345 0.139 0.000 1.460 83 W CB 0.994 30.578 29.460 0.206 0.000 1.204 83 W HN 0.953 nan 8.180 nan 0.000 0.657 84 T N -1.020 113.038 114.554 -0.827 0.000 2.737 84 T HA -0.375 3.975 4.350 -0.001 0.000 0.269 84 T C 1.600 176.293 174.700 -0.011 0.000 1.040 84 T CA 2.085 63.912 62.100 -0.455 0.000 1.142 84 T CB -0.751 67.708 68.868 -0.682 0.000 0.861 84 T HN 0.632 nan 8.240 nan 0.000 0.456 85 H N 1.180 120.217 119.070 -0.054 0.000 2.529 85 H HA 0.217 4.773 4.556 -0.000 0.000 0.277 85 H C 1.488 176.876 175.328 0.100 0.000 0.999 85 H CA 1.069 57.165 56.048 0.080 0.000 1.256 85 H CB -0.463 29.373 29.762 0.124 0.000 1.402 85 H HN 0.566 nan 8.280 nan 0.000 0.566 86 E N 0.743 120.727 120.200 -0.359 0.000 2.442 86 E HA 0.103 4.452 4.350 -0.001 0.000 0.195 86 E C 1.840 178.423 176.600 -0.029 0.000 1.030 86 E CA -0.008 56.256 56.400 -0.226 0.000 0.869 86 E CB 0.326 29.900 29.700 -0.210 0.000 0.857 86 E HN 0.411 nan 8.360 nan 0.000 0.505 87 L N 0.823 122.068 121.223 0.035 0.000 2.418 87 L HA 0.113 4.452 4.340 -0.001 0.000 0.218 87 L C 1.277 178.204 176.870 0.095 0.000 1.125 87 L CA -0.422 54.488 54.840 0.117 0.000 0.835 87 L CB -0.259 41.890 42.059 0.150 0.000 0.953 87 L HN -0.006 nan 8.230 nan 0.000 0.454 88 A N 0.674 123.535 122.820 0.069 0.000 2.507 88 A HA 0.221 4.540 4.320 -0.001 0.000 0.235 88 A C -2.119 175.494 177.584 0.049 0.000 1.070 88 A CA -0.933 51.143 52.037 0.065 0.000 0.768 88 A CB -0.597 18.445 19.000 0.071 0.000 1.011 88 A HN -0.028 nan 8.150 nan 0.000 0.502 89 P HA 0.134 nan 4.420 nan 0.000 0.260 89 P C 0.997 178.311 177.300 0.022 0.000 1.172 89 P CA 2.181 65.302 63.100 0.035 0.000 0.760 89 P CB 0.264 31.982 31.700 0.031 0.000 0.773 90 G N 3.079 111.886 108.800 0.011 0.000 2.166 90 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.260 90 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.260 90 G C 1.004 175.901 174.900 -0.005 0.000 0.986 90 G CA 0.128 45.228 45.100 -0.000 0.000 0.683 90 G HN 0.488 nan 8.290 nan 0.000 0.527 91 K N -0.867 119.530 120.400 -0.004 0.000 2.354 91 K HA 0.353 4.673 4.320 -0.001 0.000 0.194 91 K C 2.223 178.803 176.600 -0.032 0.000 1.038 91 K CA 0.353 56.634 56.287 -0.010 0.000 1.052 91 K CB -0.009 32.491 32.500 0.000 0.000 0.861 91 K HN 0.391 nan 8.250 nan 0.000 0.535 92 L N 2.238 123.431 121.223 -0.050 0.000 1.994 92 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 92 L C 2.348 179.176 176.870 -0.071 0.000 1.071 92 L CA 1.910 56.703 54.840 -0.079 0.000 0.745 92 L CB -0.323 41.611 42.059 -0.208 0.000 0.892 92 L HN 0.222 nan 8.230 nan 0.000 0.431 93 E N -1.026 119.121 120.200 -0.089 0.000 2.058 93 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 93 E C 2.062 178.617 176.600 -0.075 0.000 0.997 93 E CA 1.197 57.539 56.400 -0.096 0.000 0.801 93 E CB -0.466 29.186 29.700 -0.080 0.000 0.746 93 E HN 0.624 nan 8.360 nan 0.000 0.450 94 G N 0.132 108.904 108.800 -0.046 0.000 2.440 94 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 94 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 94 G C 1.524 176.410 174.900 -0.023 0.000 1.154 94 G CA 0.823 45.906 45.100 -0.029 0.000 0.767 94 G HN 0.439 nan 8.290 nan 0.000 0.552 95 G N 0.686 109.477 108.800 -0.015 0.000 2.418 95 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.217 95 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.217 95 G C 1.731 176.636 174.900 0.009 0.000 1.158 95 G CA 1.030 46.140 45.100 0.016 0.000 0.771 95 G HN 0.401 nan 8.290 nan 0.000 0.545 96 L N 0.631 121.813 121.223 -0.070 0.000 2.056 96 L HA 0.102 4.442 4.340 -0.001 0.000 0.207 96 L C 2.805 179.563 176.870 -0.188 0.000 1.078 96 L CA 1.573 56.244 54.840 -0.281 0.000 0.749 96 L CB -0.561 41.149 42.059 -0.581 0.000 0.901 96 L HN 0.121 nan 8.230 nan 0.000 0.433 97 R N -0.694 119.730 120.500 -0.126 0.000 2.120 97 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 97 R C 2.142 178.409 176.300 -0.056 0.000 1.123 97 R CA 1.238 57.286 56.100 -0.088 0.000 0.975 97 R CB -0.228 30.033 30.300 -0.065 0.000 0.866 97 R HN 0.374 nan 8.270 nan 0.000 0.446 98 E N 0.521 120.700 120.200 -0.034 0.000 2.072 98 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 98 E C 1.752 178.347 176.600 -0.008 0.000 0.985 98 E CA 1.530 57.925 56.400 -0.008 0.000 0.801 98 E CB -0.040 29.671 29.700 0.019 0.000 0.750 98 E HN 0.038 nan 8.360 nan 0.000 0.452 99 S N 0.092 115.785 115.700 -0.012 0.000 2.382 99 S HA -0.077 4.392 4.470 -0.001 0.000 0.228 99 S C 1.894 176.473 174.600 -0.035 0.000 1.027 99 S CA 1.037 59.234 58.200 -0.004 0.000 0.991 99 S CB -0.281 62.930 63.200 0.019 0.000 0.823 99 S HN 0.266 nan 8.310 nan 0.000 0.469 100 L N 1.250 122.432 121.223 -0.069 0.000 2.083 100 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 100 L C 2.553 179.388 176.870 -0.058 0.000 1.083 100 L CA 1.222 56.015 54.840 -0.079 0.000 0.752 100 L CB -0.413 41.589 42.059 -0.095 0.000 0.899 100 L HN 0.288 nan 8.230 nan 0.000 0.433 101 K N 0.776 121.151 120.400 -0.043 0.000 2.026 101 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 101 K C 2.112 178.697 176.600 -0.025 0.000 1.048 101 K CA 1.446 57.714 56.287 -0.031 0.000 0.929 101 K CB 0.085 32.572 32.500 -0.021 0.000 0.713 101 K HN 0.189 nan 8.250 nan 0.000 0.439 102 K N 0.456 120.846 120.400 -0.016 0.000 2.097 102 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 102 K C 2.017 178.608 176.600 -0.015 0.000 1.050 102 K CA 1.208 57.490 56.287 -0.008 0.000 0.938 102 K CB -0.051 32.452 32.500 0.005 0.000 0.718 102 K HN 0.165 nan 8.250 nan 0.000 0.442 103 L N 0.863 122.072 121.223 -0.024 0.000 2.478 103 L HA -0.060 4.280 4.340 -0.001 0.000 0.223 103 L C 0.232 177.072 176.870 -0.050 0.000 1.140 103 L CA 0.433 55.253 54.840 -0.033 0.000 0.842 103 L CB -0.277 41.756 42.059 -0.043 0.000 0.953 103 L HN 0.279 nan 8.230 nan 0.000 0.452 104 Q N 0.152 119.922 119.800 -0.051 0.000 2.478 104 Q HA -0.188 4.151 4.340 -0.001 0.000 0.286 104 Q C -0.693 175.257 176.000 -0.084 0.000 1.299 104 Q CA 0.444 56.214 55.803 -0.055 0.000 0.826 104 Q CB -1.760 26.952 28.738 -0.044 0.000 1.199 104 Q HN 0.456 nan 8.270 nan 0.000 0.451 105 L N -0.702 120.456 121.223 -0.109 0.000 2.323 105 L HA 0.356 4.696 4.340 -0.001 0.000 0.265 105 L C 1.258 178.034 176.870 -0.157 0.000 1.012 105 L CA -0.917 53.818 54.840 -0.176 0.000 0.820 105 L CB 1.244 43.158 42.059 -0.242 0.000 1.334 105 L HN -0.062 nan 8.230 nan 0.000 0.427 106 E N 0.728 120.814 120.200 -0.189 0.000 2.385 106 E HA 0.047 4.396 4.350 -0.001 0.000 0.194 106 E C -0.957 175.664 176.600 0.036 0.000 1.013 106 E CA 0.623 56.994 56.400 -0.049 0.000 0.866 106 E CB 0.453 30.182 29.700 0.048 0.000 0.832 106 E HN 0.525 nan 8.360 nan 0.000 0.500 107 Y N -2.559 117.691 120.300 -0.084 0.000 2.702 107 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 107 Y C -0.803 175.034 175.900 -0.106 0.000 1.203 107 Y CA -1.863 56.176 58.100 -0.102 0.000 1.072 107 Y CB 0.623 39.024 38.460 -0.098 0.000 1.327 107 Y HN -0.250 nan 8.280 nan 0.000 0.456 108 V N -1.329 118.627 119.914 0.069 0.000 2.769 108 V HA 0.506 4.625 4.120 -0.001 0.000 0.312 108 V C -0.033 176.106 176.094 0.075 0.000 1.058 108 V CA -0.518 61.773 62.300 -0.013 0.000 0.952 108 V CB 2.059 33.875 31.823 -0.012 0.000 1.019 108 V HN 0.992 nan 8.190 nan 0.000 0.445 109 D N 0.779 121.083 120.400 -0.159 0.000 2.194 109 D HA 0.092 4.732 4.640 -0.001 0.000 0.204 109 D C 0.090 176.245 176.300 -0.241 0.000 0.964 109 D CA 1.443 55.187 54.000 -0.427 0.000 0.846 109 D CB 0.694 40.650 40.800 -1.406 0.000 0.962 109 D HN 0.410 nan 8.370 nan 0.000 0.490 110 L N -0.042 121.157 121.223 -0.041 0.000 2.464 110 L HA 0.338 4.678 4.340 -0.001 0.000 0.266 110 L C -2.004 175.069 176.870 0.338 0.000 0.965 110 L CA -0.950 54.039 54.840 0.248 0.000 0.833 110 L CB 2.198 44.521 42.059 0.441 0.000 1.296 110 L HN -0.222 nan 8.230 nan 0.000 0.405 111 Y N 5.273 125.706 120.300 0.220 0.000 2.331 111 Y HA 0.758 5.307 4.550 -0.001 0.000 0.334 111 Y C -1.536 174.559 175.900 0.324 0.000 0.960 111 Y CA -1.087 57.166 58.100 0.255 0.000 1.130 111 Y CB 1.363 39.977 38.460 0.258 0.000 1.164 111 Y HN 0.581 nan 8.280 nan 0.000 0.458 112 L N 4.875 126.073 121.223 -0.042 0.000 2.333 112 L HA 0.838 5.178 4.340 -0.001 0.000 0.269 112 L C -0.195 176.529 176.870 -0.242 0.000 1.010 112 L CA -1.563 53.169 54.840 -0.179 0.000 0.818 112 L CB 1.876 43.870 42.059 -0.109 0.000 1.306 112 L HN 0.710 nan 8.230 nan 0.000 0.430 113 A N 0.019 122.599 122.820 -0.401 0.000 2.347 113 A HA 0.152 4.472 4.320 -0.001 0.000 0.287 113 A C 0.746 178.419 177.584 0.148 0.000 1.199 113 A CA -0.212 51.819 52.037 -0.009 0.000 0.851 113 A CB -0.124 18.881 19.000 0.007 0.000 1.118 113 A HN 0.825 nan 8.150 nan 0.000 0.525 114 H N 2.595 121.758 119.070 0.155 0.000 2.456 114 H HA 0.034 4.589 4.556 -0.001 0.000 0.296 114 H C 0.261 175.741 175.328 0.252 0.000 1.079 114 H CA 1.605 57.783 56.048 0.216 0.000 1.322 114 H CB 0.156 30.146 29.762 0.379 0.000 1.388 114 H HN 0.603 nan 8.280 nan 0.000 0.538 115 M N -1.409 118.416 119.600 0.376 0.000 2.755 115 M HA 0.213 4.693 4.480 -0.001 0.000 0.273 115 M C -2.037 174.392 176.300 0.215 0.000 1.278 115 M CA -1.704 53.734 55.300 0.229 0.000 0.819 115 M CB 1.750 34.359 32.600 0.016 0.000 1.694 115 M HN -0.208 nan 8.290 nan 0.000 0.460 116 P HA 0.201 nan 4.420 nan 0.000 0.264 116 P C -0.259 176.738 177.300 -0.504 0.000 1.259 116 P CA 0.408 63.062 63.100 -0.743 0.000 0.841 116 P CB 0.687 31.539 31.700 -1.414 0.000 1.232 117 A N 0.595 123.150 122.820 -0.442 0.000 2.249 117 A HA 0.654 4.974 4.320 -0.001 0.000 0.314 117 A C 0.298 177.713 177.584 -0.282 0.000 1.290 117 A CA -0.565 51.056 52.037 -0.693 0.000 0.893 117 A CB 0.444 18.777 19.000 -1.112 0.000 1.165 117 A HN 0.185 nan 8.150 nan 0.000 0.530 118 A N 2.363 125.113 122.820 -0.118 0.000 2.340 118 A HA 0.792 5.111 4.320 -0.001 0.000 0.268 118 A C -0.594 177.070 177.584 0.134 0.000 1.100 118 A CA 0.026 52.119 52.037 0.094 0.000 0.803 118 A CB 0.064 19.117 19.000 0.088 0.000 1.043 118 A HN 0.736 nan 8.150 nan 0.000 0.488 119 F N 0.293 120.273 119.950 0.051 0.000 2.650 119 F HA 0.372 4.899 4.527 -0.000 0.000 0.320 119 F C 0.643 176.501 175.800 0.096 0.000 1.091 119 F CA -0.851 57.211 58.000 0.102 0.000 0.962 119 F CB 1.681 40.711 39.000 0.050 0.000 1.363 119 F HN 0.758 nan 8.300 nan 0.000 0.482 120 N N -0.116 118.765 118.700 0.302 0.000 2.418 120 N HA 0.102 4.841 4.740 -0.001 0.000 0.283 120 N C 0.059 175.684 175.510 0.191 0.000 1.267 120 N CA -0.244 52.926 53.050 0.201 0.000 0.975 120 N CB 0.115 38.683 38.487 0.135 0.000 1.167 120 N HN 0.551 nan 8.380 nan 0.000 0.581 121 D N -0.741 119.737 120.400 0.130 0.000 2.126 121 D HA -0.218 4.422 4.640 -0.001 0.000 0.190 121 D C 0.708 177.001 176.300 -0.011 0.000 1.001 121 D CA 2.072 56.095 54.000 0.038 0.000 0.841 121 D CB -0.219 40.604 40.800 0.038 0.000 0.949 121 D HN 0.797 nan 8.370 nan 0.000 0.446 122 D N -0.328 120.093 120.400 0.035 0.000 2.388 122 D HA -0.024 4.615 4.640 -0.001 0.000 0.221 122 D C 0.305 176.637 176.300 0.052 0.000 1.133 122 D CA -0.106 53.908 54.000 0.023 0.000 0.831 122 D CB -0.327 40.487 40.800 0.024 0.000 0.962 122 D HN 0.224 nan 8.370 nan 0.000 0.502 123 M N 0.560 120.225 119.600 0.109 0.000 2.393 123 M HA -0.232 4.247 4.480 -0.001 0.000 0.201 123 M C 0.703 177.165 176.300 0.269 0.000 0.403 123 M CA 0.910 56.329 55.300 0.198 0.000 0.471 123 M CB -1.960 30.565 32.600 -0.125 0.000 1.669 123 M HN 0.279 nan 8.290 nan 0.000 0.864 124 S N -2.280 113.536 115.700 0.194 0.000 2.535 124 S HA 0.265 4.734 4.470 -0.001 0.000 0.214 124 S C 0.326 174.981 174.600 0.093 0.000 0.980 124 S CA -0.035 58.241 58.200 0.126 0.000 0.907 124 S CB 0.589 63.830 63.200 0.068 0.000 0.790 124 S HN 0.660 nan 8.310 nan 0.000 0.510 125 E N 0.226 120.511 120.200 0.141 0.000 2.331 125 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 125 E C -1.385 175.220 176.600 0.008 0.000 0.895 125 E CA -0.692 55.711 56.400 0.004 0.000 0.753 125 E CB 1.516 31.214 29.700 -0.003 0.000 1.216 125 E HN 0.487 nan 8.360 nan 0.000 0.434 126 H N 1.852 120.791 119.070 -0.218 0.000 2.562 126 H HA 0.353 4.908 4.556 -0.001 0.000 0.352 126 H C -0.186 174.945 175.328 -0.328 0.000 1.125 126 H CA -0.331 55.416 56.048 -0.502 0.000 1.379 126 H CB 1.108 30.509 29.762 -0.601 0.000 1.464 126 H HN 0.213 nan 8.280 nan 0.000 0.563 127 I N 2.090 122.569 120.570 -0.152 0.000 2.390 127 I HA 0.190 4.360 4.170 -0.001 0.000 0.283 127 I C 0.108 176.159 176.117 -0.110 0.000 1.016 127 I CA -0.611 60.645 61.300 -0.073 0.000 1.151 127 I CB 1.497 39.505 38.000 0.014 0.000 1.293 127 I HN 0.680 nan 8.210 nan 0.000 0.458 128 A N 4.538 127.259 122.820 -0.165 0.000 3.029 128 A HA 0.154 4.473 4.320 -0.001 0.000 0.251 128 A C 0.591 178.139 177.584 -0.061 0.000 1.749 128 A CA 0.137 52.072 52.037 -0.170 0.000 1.386 128 A CB -0.403 18.493 19.000 -0.173 0.000 1.043 128 A HN 0.588 nan 8.150 nan 0.000 0.638 129 S N 2.754 118.450 115.700 -0.008 0.000 2.411 129 S HA 0.441 4.911 4.470 -0.001 0.000 0.294 129 S C -2.196 172.408 174.600 0.006 0.000 1.115 129 S CA -1.605 56.603 58.200 0.013 0.000 1.071 129 S CB 0.355 63.579 63.200 0.040 0.000 0.967 129 S HN 0.524 nan 8.310 nan 0.000 0.488 130 P HA -0.015 nan 4.420 nan 0.000 0.267 130 P C 1.402 178.696 177.300 -0.010 0.000 1.200 130 P CA -0.279 62.807 63.100 -0.023 0.000 0.772 130 P CB 0.502 32.197 31.700 -0.007 0.000 0.855 131 V N 0.207 120.065 119.914 -0.093 0.000 2.688 131 V HA -0.244 3.875 4.120 -0.001 0.000 0.256 131 V C 1.945 178.150 176.094 0.185 0.000 1.084 131 V CA 1.771 64.017 62.300 -0.091 0.000 1.103 131 V CB -1.626 29.920 31.823 -0.462 0.000 0.688 131 V HN 0.354 nan 8.190 nan 0.000 0.480 132 E N 0.911 121.193 120.200 0.136 0.000 2.072 132 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 132 E C 1.973 178.711 176.600 0.229 0.000 0.985 132 E CA 1.619 58.139 56.400 0.200 0.000 0.801 132 E CB -0.340 29.432 29.700 0.120 0.000 0.750 132 E HN 0.646 nan 8.360 nan 0.000 0.452 133 D N -0.321 120.177 120.400 0.162 0.000 2.178 133 D HA -0.088 4.552 4.640 -0.001 0.000 0.202 133 D C 1.940 178.360 176.300 0.199 0.000 0.974 133 D CA 0.618 54.706 54.000 0.145 0.000 0.841 133 D CB -0.080 40.775 40.800 0.092 0.000 0.953 133 D HN 0.033 nan 8.370 nan 0.000 0.478 134 V N 0.524 120.598 119.914 0.266 0.000 2.307 134 V HA -0.189 3.930 4.120 -0.001 0.000 0.245 134 V C 2.200 178.626 176.094 0.553 0.000 1.045 134 V CA 1.236 63.767 62.300 0.385 0.000 1.024 134 V CB -0.497 31.589 31.823 0.439 0.000 0.651 134 V HN 0.403 nan 8.190 nan 0.000 0.449 135 W N 1.165 122.686 121.300 0.368 0.000 2.374 135 W HA -0.165 4.495 4.660 -0.001 0.000 0.288 135 W C 2.612 179.292 176.519 0.267 0.000 1.218 135 W CA 1.398 58.938 57.345 0.325 0.000 1.245 135 W CB -0.080 29.505 29.460 0.208 0.000 1.126 135 W HN 0.228 nan 8.180 nan 0.000 0.545 136 R N 0.055 120.655 120.500 0.167 0.000 2.127 136 R HA -0.201 4.138 4.340 -0.001 0.000 0.238 136 R C 2.185 178.453 176.300 -0.055 0.000 1.134 136 R CA 1.601 57.716 56.100 0.026 0.000 0.975 136 R CB -0.631 29.717 30.300 0.079 0.000 0.865 136 R HN 0.402 nan 8.270 nan 0.000 0.447 137 Q N -0.494 119.298 119.800 -0.014 0.000 2.172 137 Q HA -0.096 4.244 4.340 -0.001 0.000 0.200 137 Q C 1.734 177.585 176.000 -0.249 0.000 0.964 137 Q CA 1.179 56.917 55.803 -0.107 0.000 0.855 137 Q CB -0.026 28.650 28.738 -0.102 0.000 0.918 137 Q HN 0.300 nan 8.270 nan 0.000 0.444 138 F N 1.059 120.830 119.950 -0.299 0.000 2.186 138 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 138 F C 2.021 177.542 175.800 -0.465 0.000 1.090 138 F CA 1.402 59.140 58.000 -0.437 0.000 1.307 138 F CB -0.161 38.306 39.000 -0.888 0.000 1.019 138 F HN 0.118 nan 8.300 nan 0.000 0.489 139 D N 0.090 120.222 120.400 -0.447 0.000 2.123 139 D HA -0.201 4.439 4.640 -0.001 0.000 0.196 139 D C 2.203 178.481 176.300 -0.036 0.000 0.992 139 D CA 1.426 55.282 54.000 -0.241 0.000 0.833 139 D CB -0.162 40.514 40.800 -0.208 0.000 0.954 139 D HN 0.157 nan 8.370 nan 0.000 0.455 140 A N 0.124 122.900 122.820 -0.073 0.000 1.877 140 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 140 A C 2.561 180.122 177.584 -0.038 0.000 1.186 140 A CA 2.303 54.314 52.037 -0.043 0.000 0.620 140 A CB -1.178 17.786 19.000 -0.059 0.000 0.822 140 A HN 0.369 nan 8.150 nan 0.000 0.443 141 V N -3.212 116.666 119.914 -0.061 0.000 2.515 141 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 141 V C 2.301 178.403 176.094 0.014 0.000 1.058 141 V CA 2.059 64.326 62.300 -0.056 0.000 1.064 141 V CB -1.354 30.404 31.823 -0.107 0.000 0.675 141 V HN 0.539 nan 8.190 nan 0.000 0.461 142 Y N 1.927 122.201 120.300 -0.044 0.000 2.163 142 Y HA -0.087 4.463 4.550 -0.001 0.000 0.288 142 Y C 2.522 178.415 175.900 -0.012 0.000 1.136 142 Y CA 2.194 60.297 58.100 0.006 0.000 1.147 142 Y CB -0.302 38.185 38.460 0.044 0.000 0.987 142 Y HN 0.175 nan 8.280 nan 0.000 0.509 143 K N -0.172 120.214 120.400 -0.023 0.000 2.211 143 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 143 K C 2.077 178.594 176.600 -0.139 0.000 1.050 143 K CA 0.859 57.080 56.287 -0.111 0.000 0.945 143 K CB -0.240 32.263 32.500 0.003 0.000 0.732 143 K HN 0.388 nan 8.250 nan 0.000 0.451 144 A N 0.351 123.107 122.820 -0.107 0.000 2.167 144 A HA 0.123 4.443 4.320 -0.001 0.000 0.214 144 A C 1.514 179.021 177.584 -0.128 0.000 1.151 144 A CA 0.974 52.951 52.037 -0.100 0.000 0.735 144 A CB -0.374 18.579 19.000 -0.078 0.000 0.802 144 A HN 0.407 nan 8.150 nan 0.000 0.467 145 G N -1.270 107.420 108.800 -0.184 0.000 2.143 145 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.249 145 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.249 145 G C 0.744 175.563 174.900 -0.135 0.000 0.981 145 G CA 0.471 45.447 45.100 -0.206 0.000 0.665 145 G HN 0.443 nan 8.290 nan 0.000 0.528 146 L N -0.312 120.856 121.223 -0.091 0.000 2.313 146 L HA 0.452 4.791 4.340 -0.001 0.000 0.214 146 L C 1.554 178.416 176.870 -0.013 0.000 1.119 146 L CA 1.210 56.017 54.840 -0.054 0.000 0.809 146 L CB -0.082 41.911 42.059 -0.110 0.000 0.933 146 L HN 0.595 nan 8.230 nan 0.000 0.449 147 A N -0.931 121.894 122.820 0.009 0.000 2.398 147 A HA 0.440 4.759 4.320 -0.001 0.000 0.301 147 A C 0.328 177.988 177.584 0.128 0.000 1.041 147 A CA -0.647 51.455 52.037 0.109 0.000 0.711 147 A CB 1.166 20.293 19.000 0.211 0.000 1.240 147 A HN -0.140 nan 8.150 nan 0.000 0.420 148 K N 0.479 120.935 120.400 0.094 0.000 2.432 148 K HA 0.295 4.614 4.320 -0.001 0.000 0.196 148 K C 0.528 177.290 176.600 0.271 0.000 1.038 148 K CA 1.264 57.587 56.287 0.059 0.000 0.986 148 K CB 0.017 32.488 32.500 -0.047 0.000 0.782 148 K HN 1.003 nan 8.250 nan 0.000 0.485 149 A N 0.111 123.140 122.820 0.349 0.000 2.605 149 A HA 0.534 4.853 4.320 -0.001 0.000 0.294 149 A C -1.095 176.768 177.584 0.465 0.000 1.062 149 A CA -0.774 51.472 52.037 0.348 0.000 0.682 149 A CB 1.269 20.379 19.000 0.183 0.000 1.278 149 A HN -0.079 nan 8.150 nan 0.000 0.410 150 V N -1.380 118.873 119.914 0.564 0.000 2.962 150 V HA 1.073 5.193 4.120 -0.001 0.000 0.313 150 V C 0.167 176.451 176.094 0.318 0.000 1.099 150 V CA 0.107 62.642 62.300 0.392 0.000 0.971 150 V CB 1.257 33.235 31.823 0.258 0.000 1.028 150 V HN 2.340 nan 8.190 nan 0.000 0.430 151 G N 0.472 109.369 108.800 0.161 0.000 2.561 151 G HA2 0.806 4.766 3.960 -0.001 0.000 0.310 151 G HA3 0.806 4.766 3.960 -0.001 0.000 0.310 151 G C -1.094 173.571 174.900 -0.391 0.000 1.292 151 G CA 0.035 45.094 45.100 -0.067 0.000 0.811 151 G HN 2.017 nan 8.290 nan 0.000 0.482 152 V N -2.999 116.593 119.914 -0.537 0.000 3.130 152 V HA 0.955 5.074 4.120 -0.001 0.000 0.310 152 V C -0.483 175.384 176.094 -0.379 0.000 1.158 152 V CA -0.562 61.252 62.300 -0.810 0.000 1.029 152 V CB 1.497 32.217 31.823 -1.838 0.000 1.057 152 V HN 1.420 nan 8.190 nan 0.000 0.436 153 S N 0.947 116.533 115.700 -0.190 0.000 2.548 153 S HA 0.582 5.052 4.470 -0.001 0.000 0.276 153 S C -0.112 174.685 174.600 0.328 0.000 1.129 153 S CA 0.088 58.356 58.200 0.114 0.000 0.931 153 S CB 0.706 63.998 63.200 0.153 0.000 1.068 153 S HN 1.345 nan 8.310 nan 0.000 0.480 154 N N 0.930 119.823 118.700 0.321 0.000 2.741 154 N HA -0.148 4.592 4.740 -0.001 0.000 0.250 154 N C -1.455 174.191 175.510 0.228 0.000 1.115 154 N CA 1.022 54.263 53.050 0.318 0.000 0.724 154 N CB -1.018 37.642 38.487 0.290 0.000 1.090 154 N HN 0.494 nan 8.380 nan 0.000 0.558 155 W N 1.548 122.808 121.300 -0.065 0.000 2.448 155 W HA 0.437 5.096 4.660 -0.001 0.000 0.339 155 W C 0.855 177.317 176.519 -0.094 0.000 1.124 155 W CA -0.681 56.594 57.345 -0.116 0.000 1.262 155 W CB 0.356 29.758 29.460 -0.097 0.000 1.251 155 W HN 0.099 nan 8.180 nan 0.000 0.597 156 N N 0.616 119.366 118.700 0.082 0.000 2.478 156 N HA 0.185 4.924 4.740 -0.001 0.000 0.275 156 N C 0.532 176.022 175.510 -0.033 0.000 1.221 156 N CA -0.397 52.667 53.050 0.023 0.000 0.979 156 N CB 0.323 38.803 38.487 -0.010 0.000 1.202 156 N HN 0.217 nan 8.380 nan 0.000 0.564 157 N N 0.028 118.605 118.700 -0.205 0.000 2.104 157 N HA -0.147 4.593 4.740 -0.001 0.000 0.190 157 N C 0.433 175.659 175.510 -0.473 0.000 1.024 157 N CA 1.252 53.882 53.050 -0.700 0.000 0.853 157 N CB -0.417 37.441 38.487 -1.049 0.000 1.008 157 N HN 0.603 nan 8.380 nan 0.000 0.424 158 D N 0.880 121.135 120.400 -0.242 0.000 2.144 158 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 158 D C 1.850 178.107 176.300 -0.073 0.000 0.984 158 D CA 0.852 54.774 54.000 -0.130 0.000 0.834 158 D CB -0.135 40.607 40.800 -0.097 0.000 0.955 158 D HN 0.446 nan 8.370 nan 0.000 0.465 159 Q N 0.150 119.913 119.800 -0.061 0.000 2.079 159 Q HA -0.038 4.302 4.340 -0.001 0.000 0.200 159 Q C 2.493 178.595 176.000 0.170 0.000 0.974 159 Q CA 0.662 56.449 55.803 -0.026 0.000 0.840 159 Q CB 0.088 28.720 28.738 -0.177 0.000 0.898 159 Q HN 0.331 nan 8.270 nan 0.000 0.430 160 I N 0.269 120.956 120.570 0.195 0.000 2.252 160 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 160 I C 2.196 178.321 176.117 0.014 0.000 1.102 160 I CA 0.826 62.197 61.300 0.119 0.000 1.385 160 I CB -0.184 37.921 38.000 0.175 0.000 1.064 160 I HN 0.092 nan 8.210 nan 0.000 0.414 161 S N 0.503 116.243 115.700 0.068 0.000 2.382 161 S HA -0.166 4.304 4.470 -0.001 0.000 0.228 161 S C 2.047 176.632 174.600 -0.025 0.000 1.027 161 S CA 1.261 59.473 58.200 0.019 0.000 0.991 161 S CB -0.264 62.979 63.200 0.071 0.000 0.823 161 S HN 0.378 nan 8.310 nan 0.000 0.469 162 R N 1.036 121.533 120.500 -0.004 0.000 2.115 162 R HA 0.032 4.372 4.340 -0.001 0.000 0.230 162 R C 2.503 178.809 176.300 0.011 0.000 1.111 162 R CA 1.186 57.289 56.100 0.005 0.000 0.976 162 R CB -0.390 29.912 30.300 0.004 0.000 0.870 162 R HN 0.402 nan 8.270 nan 0.000 0.445 163 A N 0.974 123.781 122.820 -0.022 0.000 1.897 163 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 163 A C 2.113 179.578 177.584 -0.199 0.000 1.181 163 A CA 0.923 52.881 52.037 -0.131 0.000 0.620 163 A CB -0.407 18.319 19.000 -0.457 0.000 0.821 163 A HN 0.156 nan 8.150 nan 0.000 0.443 164 L N -0.622 120.464 121.223 -0.228 0.000 2.083 164 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 164 L C 2.999 179.834 176.870 -0.058 0.000 1.083 164 L CA 0.986 55.721 54.840 -0.175 0.000 0.752 164 L CB -0.547 41.374 42.059 -0.231 0.000 0.899 164 L HN 0.428 nan 8.230 nan 0.000 0.433 165 A N 0.062 122.861 122.820 -0.034 0.000 2.076 165 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 165 A C 2.207 179.813 177.584 0.037 0.000 1.160 165 A CA 1.150 53.191 52.037 0.005 0.000 0.653 165 A CB -0.652 18.354 19.000 0.010 0.000 0.801 165 A HN 0.411 nan 8.150 nan 0.000 0.455 166 L N -1.314 119.948 121.223 0.065 0.000 2.265 166 L HA -0.021 4.319 4.340 -0.001 0.000 0.215 166 L C 1.868 178.795 176.870 0.095 0.000 1.117 166 L CA 0.734 55.636 54.840 0.102 0.000 0.782 166 L CB -0.632 41.534 42.059 0.177 0.000 0.914 166 L HN 0.602 nan 8.230 nan 0.000 0.441 167 G N -0.079 108.771 108.800 0.084 0.000 2.147 167 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 167 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 167 G C 0.260 175.218 174.900 0.097 0.000 1.005 167 G CA 0.343 45.488 45.100 0.075 0.000 0.713 167 G HN 0.252 nan 8.290 nan 0.000 0.515 168 L N -0.777 120.533 121.223 0.145 0.000 2.902 168 L HA 0.552 4.891 4.340 -0.001 0.000 0.229 168 L C 1.397 178.366 176.870 0.166 0.000 1.324 168 L CA -0.751 54.182 54.840 0.154 0.000 1.230 168 L CB -0.255 41.911 42.059 0.178 0.000 2.134 168 L HN 0.053 nan 8.230 nan 0.000 0.567 169 T N 1.432 116.077 114.554 0.152 0.000 2.908 169 T HA 0.099 4.449 4.350 -0.001 0.000 0.301 169 T C -2.295 172.490 174.700 0.141 0.000 1.019 169 T CA -0.467 61.677 62.100 0.074 0.000 1.152 169 T CB 0.383 69.194 68.868 -0.096 0.000 0.966 169 T HN 0.199 nan 8.240 nan 0.000 0.540 170 P HA 0.155 nan 4.420 nan 0.000 0.272 170 P C -0.548 176.559 177.300 -0.322 0.000 1.230 170 P CA -0.539 62.481 63.100 -0.133 0.000 0.788 170 P CB 0.444 32.081 31.700 -0.104 0.000 0.949 171 V N 3.882 123.560 119.914 -0.394 0.000 2.470 171 V HA -0.017 4.103 4.120 -0.001 0.000 0.276 171 V C 1.445 177.347 176.094 -0.321 0.000 1.040 171 V CA 0.463 62.459 62.300 -0.508 0.000 1.008 171 V CB -0.147 31.245 31.823 -0.719 0.000 0.990 171 V HN 0.645 nan 8.190 nan 0.000 0.477 172 H N 3.180 122.235 119.070 -0.025 0.000 2.497 172 H HA 0.193 4.748 4.556 -0.001 0.000 0.282 172 H C 0.833 176.152 175.328 -0.015 0.000 1.003 172 H CA 0.453 56.495 56.048 -0.010 0.000 1.307 172 H CB 0.511 30.295 29.762 0.037 0.000 1.437 172 H HN 0.648 nan 8.280 nan 0.000 0.544 173 N N -0.009 118.730 118.700 0.064 0.000 2.484 173 N HA 0.074 4.813 4.740 -0.001 0.000 0.269 173 N C -1.564 173.921 175.510 -0.041 0.000 1.237 173 N CA -0.126 52.943 53.050 0.032 0.000 0.838 173 N CB 2.679 41.223 38.487 0.094 0.000 1.593 173 N HN 0.001 nan 8.380 nan 0.000 0.485 174 S N 1.506 117.207 115.700 0.001 0.000 2.647 174 S HA 0.262 4.732 4.470 -0.001 0.000 0.300 174 S C -1.233 173.429 174.600 0.103 0.000 1.129 174 S CA -0.558 57.665 58.200 0.039 0.000 1.029 174 S CB 1.049 64.349 63.200 0.167 0.000 1.007 174 S HN 0.593 nan 8.310 nan 0.000 0.484 175 Q N 4.275 124.132 119.800 0.094 0.000 2.347 175 Q HA 0.666 5.006 4.340 -0.001 0.000 0.262 175 Q C -0.779 175.330 176.000 0.182 0.000 0.980 175 Q CA -0.639 55.252 55.803 0.147 0.000 0.867 175 Q CB 1.201 30.034 28.738 0.158 0.000 1.242 175 Q HN 0.710 nan 8.270 nan 0.000 0.453 176 V N 0.138 120.088 119.914 0.060 0.000 3.181 176 V HA 0.530 4.650 4.120 -0.001 0.000 0.308 176 V C -0.668 175.022 176.094 -0.674 0.000 1.214 176 V CA -1.213 60.996 62.300 -0.151 0.000 1.053 176 V CB 1.743 33.499 31.823 -0.110 0.000 1.069 176 V HN 0.858 nan 8.190 nan 0.000 0.441 177 E N 0.947 120.599 120.200 -0.914 0.000 2.366 177 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 177 E C -1.266 175.289 176.600 -0.075 0.000 1.015 177 E CA -0.191 55.750 56.400 -0.765 0.000 0.906 177 E CB 0.800 30.353 29.700 -0.245 0.000 0.979 177 E HN 0.737 nan 8.360 nan 0.000 0.443 178 L N 6.780 128.041 121.223 0.063 0.000 2.614 178 L HA 0.358 4.697 4.340 -0.001 0.000 0.264 178 L C -1.391 175.643 176.870 0.273 0.000 0.940 178 L CA -0.467 54.437 54.840 0.106 0.000 0.903 178 L CB 1.357 43.419 42.059 0.004 0.000 1.306 178 L HN 0.781 nan 8.230 nan 0.000 0.410 179 H N 2.814 121.989 119.070 0.176 0.000 2.948 179 H HA 0.228 4.784 4.556 -0.001 0.000 0.315 179 H C -0.078 175.360 175.328 0.182 0.000 1.360 179 H CA -0.845 55.318 56.048 0.191 0.000 1.125 179 H CB 1.359 31.212 29.762 0.152 0.000 1.844 179 H HN 0.524 nan 8.280 nan 0.000 0.529 180 L N 0.193 121.475 121.223 0.099 0.000 2.051 180 L HA -0.186 4.153 4.340 -0.001 0.000 0.214 180 L C 1.133 178.090 176.870 0.144 0.000 1.076 180 L CA 1.899 56.636 54.840 -0.172 0.000 0.758 180 L CB -1.035 40.797 42.059 -0.379 0.000 0.890 180 L HN 0.569 nan 8.230 nan 0.000 0.433 181 Y N -1.511 118.785 120.300 -0.007 0.000 2.496 181 Y HA 0.207 4.757 4.550 -0.001 0.000 0.313 181 Y C -0.016 175.848 175.900 -0.059 0.000 1.184 181 Y CA -0.620 57.488 58.100 0.013 0.000 1.275 181 Y CB -0.431 38.115 38.460 0.143 0.000 1.103 181 Y HN 0.199 nan 8.280 nan 0.000 0.513 182 F N -0.243 119.496 119.950 -0.351 0.000 3.092 182 F HA 0.326 4.853 4.527 -0.000 0.000 0.431 182 F C -2.489 173.111 175.800 -0.333 0.000 1.096 182 F CA -2.340 55.420 58.000 -0.400 0.000 1.220 182 F CB 0.605 39.257 39.000 -0.579 0.000 2.714 182 F HN -0.187 nan 8.300 nan 0.000 0.590 183 P HA -0.178 nan 4.420 nan 0.000 0.217 183 P C 0.008 176.951 177.300 -0.594 0.000 1.148 183 P CA 1.617 64.438 63.100 -0.465 0.000 0.828 183 P CB 0.085 31.382 31.700 -0.671 0.000 0.783 184 Q N -2.158 117.225 119.800 -0.695 0.000 2.451 184 Q HA -0.262 4.078 4.340 -0.001 0.000 0.305 184 Q C 0.688 176.531 176.000 -0.260 0.000 1.345 184 Q CA 0.499 56.008 55.803 -0.490 0.000 0.854 184 Q CB -2.090 26.431 28.738 -0.361 0.000 1.162 184 Q HN 0.569 nan 8.270 nan 0.000 0.440 185 H N -0.129 118.870 119.070 -0.119 0.000 2.352 185 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 185 H C 1.811 177.125 175.328 -0.023 0.000 1.097 185 H CA 1.902 57.916 56.048 -0.057 0.000 1.311 185 H CB 0.132 29.865 29.762 -0.048 0.000 1.377 185 H HN 0.492 nan 8.280 nan 0.000 0.504 186 D N -0.315 120.143 120.400 0.098 0.000 2.097 186 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 186 D C 2.281 178.658 176.300 0.130 0.000 0.989 186 D CA 1.311 55.364 54.000 0.088 0.000 0.827 186 D CB -0.088 40.741 40.800 0.049 0.000 0.966 186 D HN 0.333 nan 8.370 nan 0.000 0.456 187 H N -0.668 118.405 119.070 0.005 0.000 2.321 187 H HA -0.028 4.528 4.556 -0.001 0.000 0.300 187 H C 2.006 177.404 175.328 0.116 0.000 1.087 187 H CA 1.802 57.883 56.048 0.054 0.000 1.319 187 H CB -0.347 29.410 29.762 -0.009 0.000 1.379 187 H HN 0.056 nan 8.280 nan 0.000 0.501 188 V N 0.799 120.725 119.914 0.020 0.000 2.343 188 V HA -0.244 3.876 4.120 -0.001 0.000 0.247 188 V C 2.005 178.076 176.094 -0.038 0.000 1.051 188 V CA 2.130 64.400 62.300 -0.050 0.000 1.036 188 V CB -0.402 31.404 31.823 -0.029 0.000 0.654 188 V HN 0.523 nan 8.190 nan 0.000 0.451 189 D N -0.538 119.875 120.400 0.021 0.000 2.144 189 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 189 D C 1.918 178.226 176.300 0.013 0.000 0.984 189 D CA 1.327 55.335 54.000 0.012 0.000 0.834 189 D CB -0.238 40.585 40.800 0.039 0.000 0.955 189 D HN 0.483 nan 8.370 nan 0.000 0.465 190 F N 1.483 121.389 119.950 -0.074 0.000 2.102 190 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 190 F C 2.338 178.117 175.800 -0.034 0.000 1.105 190 F CA 1.204 59.185 58.000 -0.032 0.000 1.239 190 F CB -0.416 38.579 39.000 -0.008 0.000 0.991 190 F HN -0.034 nan 8.300 nan 0.000 0.474 191 C N 1.044 120.263 119.300 -0.134 0.000 2.429 191 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 191 C C 2.688 177.549 174.990 -0.216 0.000 1.262 191 C CA 1.252 60.132 59.018 -0.231 0.000 1.733 191 C CB -1.143 26.463 27.740 -0.222 0.000 2.010 191 C HN 0.463 nan 8.230 nan 0.000 0.483 192 K N 0.865 121.160 120.400 -0.174 0.000 2.057 192 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 192 K C 2.079 178.552 176.600 -0.212 0.000 1.049 192 K CA 1.295 57.490 56.287 -0.153 0.000 0.931 192 K CB -0.165 32.267 32.500 -0.113 0.000 0.714 192 K HN 0.517 nan 8.250 nan 0.000 0.440 193 K N -0.034 120.182 120.400 -0.306 0.000 2.147 193 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 193 K C 1.270 177.512 176.600 -0.597 0.000 1.049 193 K CA 0.987 57.004 56.287 -0.450 0.000 0.936 193 K CB -0.018 32.142 32.500 -0.566 0.000 0.722 193 K HN 0.330 nan 8.250 nan 0.000 0.446 194 H N 0.393 119.245 119.070 -0.363 0.000 2.505 194 H HA 0.160 4.716 4.556 -0.001 0.000 0.289 194 H C -0.226 174.969 175.328 -0.222 0.000 1.052 194 H CA -0.138 55.715 56.048 -0.325 0.000 1.156 194 H CB 0.169 29.639 29.762 -0.487 0.000 1.507 194 H HN 0.181 nan 8.280 nan 0.000 0.548 195 N N 1.011 119.640 118.700 -0.118 0.000 2.727 195 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 195 N C -0.417 175.062 175.510 -0.053 0.000 1.048 195 N CA 0.605 53.611 53.050 -0.073 0.000 0.714 195 N CB -1.496 36.966 38.487 -0.043 0.000 0.959 195 N HN 0.474 nan 8.380 nan 0.000 0.544 196 I N 0.719 121.239 120.570 -0.083 0.000 2.354 196 I HA 0.134 4.303 4.170 -0.001 0.000 0.292 196 I C 0.952 177.035 176.117 -0.057 0.000 0.989 196 I CA -0.651 60.606 61.300 -0.071 0.000 1.188 196 I CB 1.527 39.459 38.000 -0.114 0.000 1.342 196 I HN 0.108 nan 8.210 nan 0.000 0.457 197 S N 5.888 121.577 115.700 -0.019 0.000 2.585 197 S HA 0.511 4.980 4.470 -0.001 0.000 0.273 197 S C -0.348 174.245 174.600 -0.012 0.000 1.339 197 S CA -0.666 57.524 58.200 -0.017 0.000 1.028 197 S CB 1.465 64.665 63.200 0.001 0.000 0.906 197 S HN 0.341 nan 8.310 nan 0.000 0.528 198 V N 2.326 122.233 119.914 -0.012 0.000 2.495 198 V HA 0.521 4.641 4.120 -0.001 0.000 0.298 198 V C -0.010 176.101 176.094 0.027 0.000 1.031 198 V CA -0.589 61.721 62.300 0.016 0.000 0.871 198 V CB 1.845 33.671 31.823 0.005 0.000 0.988 198 V HN 1.064 nan 8.190 nan 0.000 0.432 199 T N 3.071 117.659 114.554 0.058 0.000 2.792 199 T HA 0.374 4.723 4.350 -0.001 0.000 0.280 199 T C -0.106 174.643 174.700 0.081 0.000 0.990 199 T CA -0.270 61.871 62.100 0.068 0.000 0.960 199 T CB 1.465 70.386 68.868 0.089 0.000 0.939 199 T HN 0.742 nan 8.240 nan 0.000 0.439 200 S N 3.480 119.224 115.700 0.074 0.000 2.480 200 S HA 0.607 5.076 4.470 -0.001 0.000 0.286 200 S C -0.632 174.049 174.600 0.134 0.000 1.180 200 S CA -0.723 57.513 58.200 0.060 0.000 1.075 200 S CB 0.045 63.285 63.200 0.067 0.000 0.996 200 S HN 0.597 nan 8.310 nan 0.000 0.487 201 Y N 2.420 122.753 120.300 0.055 0.000 2.567 201 Y HA 0.746 5.296 4.550 -0.000 0.000 0.333 201 Y C 0.401 176.312 175.900 0.019 0.000 1.106 201 Y CA -1.109 56.986 58.100 -0.008 0.000 1.157 201 Y CB 0.626 38.982 38.460 -0.174 0.000 1.277 201 Y HN 1.126 nan 8.280 nan 0.000 0.490 202 A N 0.483 123.505 122.820 0.336 0.000 2.822 202 A HA -0.263 4.057 4.320 -0.001 0.000 0.287 202 A C 1.100 178.785 177.584 0.169 0.000 1.479 202 A CA 1.372 53.580 52.037 0.284 0.000 0.779 202 A CB -2.785 16.412 19.000 0.328 0.000 1.022 202 A HN 0.995 nan 8.150 nan 0.000 0.532 203 T N -0.200 114.473 114.554 0.199 0.000 2.849 203 T HA -0.091 4.259 4.350 -0.001 0.000 0.270 203 T C 1.501 176.287 174.700 0.143 0.000 1.066 203 T CA 1.480 63.693 62.100 0.190 0.000 1.130 203 T CB -0.225 68.745 68.868 0.170 0.000 0.864 203 T HN 0.612 nan 8.240 nan 0.000 0.481 204 L N 0.564 121.844 121.223 0.096 0.000 2.591 204 L HA 0.277 4.617 4.340 -0.001 0.000 0.228 204 L C 1.699 178.547 176.870 -0.036 0.000 1.133 204 L CA -0.153 54.712 54.840 0.041 0.000 0.880 204 L CB -1.169 40.919 42.059 0.047 0.000 1.033 204 L HN 0.466 nan 8.230 nan 0.000 0.450 205 G N 0.574 109.282 108.800 -0.152 0.000 2.569 205 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.259 205 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.259 205 G C 0.068 174.878 174.900 -0.151 0.000 1.263 205 G CA -0.091 44.802 45.100 -0.344 0.000 0.928 205 G HN 0.437 nan 8.290 nan 0.000 0.572 206 S N 0.492 116.134 115.700 -0.096 0.000 2.632 206 S HA 0.622 5.092 4.470 -0.001 0.000 0.267 206 S C -2.437 172.146 174.600 -0.028 0.000 1.276 206 S CA -0.588 57.591 58.200 -0.036 0.000 0.998 206 S CB 1.399 64.596 63.200 -0.005 0.000 0.953 206 S HN 0.683 nan 8.310 nan 0.000 0.547 207 P HA 0.146 nan 4.420 nan 0.000 0.258 207 P C 0.724 178.005 177.300 -0.032 0.000 1.172 207 P CA 0.283 63.364 63.100 -0.032 0.000 0.762 207 P CB 0.057 31.738 31.700 -0.031 0.000 0.764 208 G N 3.584 112.351 108.800 -0.056 0.000 2.939 208 G HA2 0.039 3.998 3.960 -0.001 0.000 0.210 208 G HA3 0.039 3.998 3.960 -0.001 0.000 0.210 208 G C 0.468 175.347 174.900 -0.034 0.000 1.160 208 G CA 0.035 45.107 45.100 -0.047 0.000 0.770 208 G HN 0.382 nan 8.290 nan 0.000 0.543 209 R N -1.189 119.274 120.500 -0.063 0.000 2.774 209 R HA 0.581 4.921 4.340 -0.001 0.000 0.272 209 R C -1.846 174.445 176.300 -0.015 0.000 1.000 209 R CA -0.685 55.403 56.100 -0.020 0.000 0.906 209 R CB 2.730 32.886 30.300 -0.241 0.000 1.227 209 R HN -0.061 nan 8.270 nan 0.000 0.468 210 V N 2.409 122.344 119.914 0.035 0.000 2.443 210 V HA 0.321 4.441 4.120 -0.001 0.000 0.293 210 V C -0.571 175.359 176.094 -0.272 0.000 1.021 210 V CA -1.008 61.202 62.300 -0.150 0.000 0.848 210 V CB 1.583 33.303 31.823 -0.171 0.000 0.998 210 V HN 0.656 nan 8.190 nan 0.000 0.424 211 N N 3.386 121.896 118.700 -0.316 0.000 2.487 211 N HA 0.607 5.347 4.740 -0.001 0.000 0.292 211 N C -1.233 173.977 175.510 -0.500 0.000 1.108 211 N CA -0.223 52.684 53.050 -0.238 0.000 0.956 211 N CB 2.021 40.460 38.487 -0.081 0.000 1.176 211 N HN 0.427 nan 8.380 nan 0.000 0.484 212 F N 0.190 120.192 119.950 0.087 0.000 2.477 212 F HA 0.352 4.878 4.527 -0.001 0.000 0.335 212 F C 0.296 176.123 175.800 0.045 0.000 1.130 212 F CA -0.464 57.568 58.000 0.054 0.000 0.948 212 F CB 1.767 40.794 39.000 0.044 0.000 1.154 212 F HN 0.099 nan 8.300 nan 0.000 0.439 213 T N 4.261 118.917 114.554 0.170 0.000 2.886 213 T HA 0.564 4.914 4.350 -0.001 0.000 0.292 213 T C -0.262 174.493 174.700 0.091 0.000 1.012 213 T CA -0.714 61.451 62.100 0.108 0.000 0.982 213 T CB 1.514 70.417 68.868 0.059 0.000 1.018 213 T HN 0.289 nan 8.240 nan 0.000 0.451 214 L N 3.370 124.636 121.223 0.071 0.000 2.453 214 L HA 0.266 4.605 4.340 -0.001 0.000 0.261 214 L C -1.224 175.669 176.870 0.038 0.000 1.179 214 L CA -2.055 52.816 54.840 0.052 0.000 0.813 214 L CB 0.560 42.644 42.059 0.040 0.000 1.110 214 L HN 0.428 nan 8.230 nan 0.000 0.466 215 P HA -0.176 nan 4.420 nan 0.000 0.217 215 P C 1.464 178.775 177.300 0.018 0.000 1.148 215 P CA 1.438 64.552 63.100 0.022 0.000 0.828 215 P CB -0.014 31.697 31.700 0.019 0.000 0.783 216 T N -5.119 109.446 114.554 0.018 0.000 2.929 216 T HA 0.058 4.407 4.350 -0.001 0.000 0.271 216 T C 1.648 176.357 174.700 0.016 0.000 1.085 216 T CA 1.250 63.359 62.100 0.015 0.000 1.125 216 T CB -0.961 67.916 68.868 0.015 0.000 0.874 216 T HN 0.272 nan 8.240 nan 0.000 0.494 217 G N 0.372 109.185 108.800 0.021 0.000 2.184 217 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.206 217 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.206 217 G C -0.120 174.796 174.900 0.027 0.000 0.995 217 G CA 0.037 45.149 45.100 0.020 0.000 0.651 217 G HN 0.827 nan 8.290 nan 0.000 0.511 218 Q N 1.241 121.059 119.800 0.030 0.000 2.271 218 Q HA 0.354 4.693 4.340 -0.001 0.000 0.273 218 Q C 0.084 176.114 176.000 0.052 0.000 1.051 218 Q CA 0.206 56.030 55.803 0.036 0.000 0.901 218 Q CB 0.238 28.994 28.738 0.031 0.000 1.174 218 Q HN 0.395 nan 8.270 nan 0.000 0.385 219 K N 4.436 124.870 120.400 0.057 0.000 2.258 219 K HA 0.296 4.616 4.320 -0.001 0.000 0.284 219 K C -0.307 176.352 176.600 0.097 0.000 1.051 219 K CA -0.197 56.139 56.287 0.081 0.000 0.923 219 K CB 0.833 33.378 32.500 0.076 0.000 1.046 219 K HN 0.545 nan 8.250 nan 0.000 0.474 220 L N 0.987 122.291 121.223 0.135 0.000 2.578 220 L HA 0.317 4.657 4.340 -0.001 0.000 0.259 220 L C 0.329 177.304 176.870 0.175 0.000 1.082 220 L CA -1.096 53.822 54.840 0.131 0.000 0.843 220 L CB 0.561 42.699 42.059 0.132 0.000 1.535 220 L HN 0.519 nan 8.230 nan 0.000 0.510 221 D N 0.800 121.274 120.400 0.124 0.000 2.389 221 D HA 0.083 4.723 4.640 -0.001 0.000 0.247 221 D C -0.500 175.943 176.300 0.238 0.000 1.128 221 D CA -0.015 54.035 54.000 0.082 0.000 0.884 221 D CB 0.898 41.650 40.800 -0.080 0.000 1.194 221 D HN 0.297 nan 8.370 nan 0.000 0.441 222 W N 0.455 121.861 121.300 0.177 0.000 2.213 222 W HA 0.642 5.301 4.660 -0.001 0.000 0.356 222 W C -1.006 175.635 176.519 0.204 0.000 1.273 222 W CA -1.155 56.297 57.345 0.179 0.000 1.391 222 W CB 0.259 29.750 29.460 0.051 0.000 1.187 222 W HN 0.221 nan 8.180 nan 0.000 0.649 223 A N 2.932 126.032 122.820 0.466 0.000 2.414 223 A HA 0.666 4.985 4.320 -0.001 0.000 0.306 223 A C -2.489 175.369 177.584 0.456 0.000 1.054 223 A CA -1.744 50.455 52.037 0.271 0.000 0.724 223 A CB 1.425 20.627 19.000 0.337 0.000 1.267 223 A HN 0.387 nan 8.150 nan 0.000 0.418 224 P HA 0.422 nan 4.420 nan 0.000 0.271 224 P C -0.451 176.973 177.300 0.207 0.000 1.218 224 P CA 0.175 63.501 63.100 0.377 0.000 0.780 224 P CB 1.426 33.304 31.700 0.296 0.000 0.901 225 A N 4.010 126.922 122.820 0.153 0.000 2.374 225 A HA 0.668 4.987 4.320 -0.001 0.000 0.317 225 A C -2.512 175.124 177.584 0.088 0.000 1.094 225 A CA -2.126 49.971 52.037 0.099 0.000 0.765 225 A CB 0.701 19.740 19.000 0.064 0.000 1.268 225 A HN 0.398 nan 8.150 nan 0.000 0.438 226 P HA 0.167 nan 4.420 nan 0.000 0.261 226 P C -0.273 177.096 177.300 0.115 0.000 1.203 226 P CA 0.761 63.927 63.100 0.109 0.000 0.767 226 P CB 0.283 32.043 31.700 0.100 0.000 0.785 227 S N 1.579 117.347 115.700 0.113 0.000 2.643 227 S HA 0.199 4.669 4.470 -0.001 0.000 0.266 227 S C 0.297 174.758 174.600 -0.232 0.000 1.130 227 S CA -0.719 57.495 58.200 0.023 0.000 0.817 227 S CB 0.395 63.586 63.200 -0.015 0.000 1.107 227 S HN 0.180 nan 8.310 nan 0.000 0.471 228 D N 1.051 121.161 120.400 -0.483 0.000 2.123 228 D HA -0.030 4.610 4.640 -0.001 0.000 0.196 228 D C 1.705 177.785 176.300 -0.368 0.000 0.992 228 D CA 1.516 55.050 54.000 -0.776 0.000 0.833 228 D CB -0.430 40.103 40.800 -0.445 0.000 0.954 228 D HN 0.467 nan 8.370 nan 0.000 0.455 229 L N 0.125 121.230 121.223 -0.197 0.000 2.265 229 L HA -0.121 4.219 4.340 -0.001 0.000 0.215 229 L C 1.647 178.478 176.870 -0.064 0.000 1.117 229 L CA 0.853 55.627 54.840 -0.110 0.000 0.782 229 L CB -0.093 41.915 42.059 -0.086 0.000 0.914 229 L HN 0.026 nan 8.230 nan 0.000 0.441 230 Q N -0.817 118.952 119.800 -0.051 0.000 2.219 230 Q HA 0.088 4.427 4.340 -0.001 0.000 0.209 230 Q C -0.211 175.806 176.000 0.028 0.000 0.854 230 Q CA -0.016 55.799 55.803 0.021 0.000 0.960 230 Q CB 0.070 28.849 28.738 0.068 0.000 1.116 230 Q HN 0.390 nan 8.270 nan 0.000 0.500 231 D N 0.931 121.318 120.400 -0.022 0.000 2.493 231 D HA -0.100 4.539 4.640 -0.001 0.000 0.240 231 D C 1.309 177.636 176.300 0.045 0.000 1.142 231 D CA 0.195 54.222 54.000 0.045 0.000 0.872 231 D CB 0.914 41.709 40.800 -0.008 0.000 1.173 231 D HN -0.139 nan 8.370 nan 0.000 0.467 232 Q N 3.200 123.040 119.800 0.068 0.000 2.096 232 Q HA -0.241 4.099 4.340 -0.001 0.000 0.204 232 Q C 1.066 177.088 176.000 0.037 0.000 0.982 232 Q CA 1.881 57.714 55.803 0.050 0.000 0.850 232 Q CB -0.121 28.647 28.738 0.050 0.000 0.901 232 Q HN 0.686 nan 8.270 nan 0.000 0.422 233 N N -0.877 117.847 118.700 0.040 0.000 2.188 233 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 233 N C 1.894 177.415 175.510 0.018 0.000 1.018 233 N CA 1.091 54.159 53.050 0.030 0.000 0.858 233 N CB 0.124 38.632 38.487 0.036 0.000 0.989 233 N HN -0.009 nan 8.380 nan 0.000 0.426 234 V N 1.488 121.405 119.914 0.005 0.000 2.295 234 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 234 V C 2.136 178.231 176.094 0.003 0.000 1.049 234 V CA 1.422 63.717 62.300 -0.009 0.000 1.024 234 V CB -0.538 31.256 31.823 -0.049 0.000 0.648 234 V HN 0.308 nan 8.190 nan 0.000 0.447 235 L N 0.065 121.293 121.223 0.009 0.000 2.083 235 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 235 L C 2.710 179.586 176.870 0.011 0.000 1.083 235 L CA 1.552 56.402 54.840 0.017 0.000 0.752 235 L CB -0.832 41.247 42.059 0.033 0.000 0.899 235 L HN 0.372 nan 8.230 nan 0.000 0.433 236 A N -0.030 122.797 122.820 0.011 0.000 1.898 236 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 236 A C 2.194 179.772 177.584 -0.010 0.000 1.181 236 A CA 1.499 53.538 52.037 0.004 0.000 0.620 236 A CB -0.606 18.400 19.000 0.011 0.000 0.819 236 A HN 0.312 nan 8.150 nan 0.000 0.442 237 L N -0.421 120.802 121.223 0.000 0.000 2.156 237 L HA 0.053 4.393 4.340 -0.001 0.000 0.208 237 L C 2.593 179.445 176.870 -0.030 0.000 1.095 237 L CA 1.837 56.677 54.840 0.001 0.000 0.770 237 L CB -0.700 41.383 42.059 0.041 0.000 0.914 237 L HN 0.334 nan 8.230 nan 0.000 0.439 238 A N -0.784 122.020 122.820 -0.027 0.000 1.898 238 A HA -0.248 4.072 4.320 -0.001 0.000 0.216 238 A C 2.327 179.860 177.584 -0.086 0.000 1.181 238 A CA 1.695 53.699 52.037 -0.055 0.000 0.620 238 A CB -0.656 18.329 19.000 -0.025 0.000 0.819 238 A HN 0.588 nan 8.150 nan 0.000 0.442 239 E N -0.105 120.059 120.200 -0.061 0.000 2.077 239 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 239 E C 2.082 178.564 176.600 -0.197 0.000 0.989 239 E CA 1.494 57.855 56.400 -0.065 0.000 0.800 239 E CB -0.152 29.536 29.700 -0.021 0.000 0.746 239 E HN 0.615 nan 8.360 nan 0.000 0.452 240 K N -0.083 120.203 120.400 -0.189 0.000 2.097 240 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 240 K C 1.934 178.263 176.600 -0.453 0.000 1.049 240 K CA 1.815 57.945 56.287 -0.262 0.000 0.933 240 K CB -0.095 32.331 32.500 -0.123 0.000 0.717 240 K HN 0.231 nan 8.250 nan 0.000 0.442 241 T N -2.444 111.899 114.554 -0.351 0.000 3.081 241 T HA 0.025 4.374 4.350 -0.001 0.000 0.250 241 T C -0.029 174.472 174.700 -0.332 0.000 1.100 241 T CA -0.018 61.881 62.100 -0.334 0.000 1.038 241 T CB -0.158 68.546 68.868 -0.273 0.000 0.962 241 T HN 0.347 nan 8.240 nan 0.000 0.516 242 H N 0.552 119.548 119.070 -0.123 0.000 2.862 242 H HA -0.078 4.477 4.556 -0.001 0.000 0.290 242 H C -0.247 174.980 175.328 -0.168 0.000 1.211 242 H CA 0.775 56.756 56.048 -0.112 0.000 1.140 242 H CB -1.596 28.114 29.762 -0.087 0.000 1.341 242 H HN 0.432 nan 8.280 nan 0.000 0.392 243 K N 0.775 121.076 120.400 -0.165 0.000 2.306 243 K HA 0.485 4.805 4.320 -0.001 0.000 0.236 243 K C 1.051 177.583 176.600 -0.114 0.000 1.013 243 K CA -0.183 55.966 56.287 -0.229 0.000 0.857 243 K CB 1.488 33.669 32.500 -0.531 0.000 1.214 243 K HN 0.231 nan 8.250 nan 0.000 0.449 244 T N -2.214 112.292 114.554 -0.079 0.000 2.899 244 T HA 0.249 4.598 4.350 -0.001 0.000 0.284 244 T C -1.877 172.809 174.700 -0.023 0.000 1.004 244 T CA -1.614 60.465 62.100 -0.036 0.000 1.043 244 T CB 1.177 70.031 68.868 -0.024 0.000 1.013 244 T HN 0.090 nan 8.240 nan 0.000 0.518 245 P HA -0.073 nan 4.420 nan 0.000 0.216 245 P C 1.663 178.962 177.300 -0.001 0.000 1.153 245 P CA 1.629 64.723 63.100 -0.011 0.000 0.858 245 P CB -0.265 31.422 31.700 -0.022 0.000 0.789 246 A N -0.361 122.456 122.820 -0.006 0.000 1.902 246 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 246 A C 2.207 179.817 177.584 0.044 0.000 1.181 246 A CA 1.688 53.731 52.037 0.011 0.000 0.623 246 A CB -1.354 17.647 19.000 0.003 0.000 0.818 246 A HN 0.213 nan 8.150 nan 0.000 0.443 247 Q N -0.517 119.311 119.800 0.047 0.000 2.170 247 Q HA -0.100 4.239 4.340 -0.001 0.000 0.203 247 Q C 2.068 178.191 176.000 0.204 0.000 0.976 247 Q CA 1.502 57.363 55.803 0.096 0.000 0.858 247 Q CB -0.345 28.428 28.738 0.058 0.000 0.907 247 Q HN 0.502 nan 8.270 nan 0.000 0.433 248 V N 0.999 121.016 119.914 0.172 0.000 2.358 248 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 248 V C 2.124 178.316 176.094 0.163 0.000 1.047 248 V CA 1.429 63.864 62.300 0.225 0.000 1.035 248 V CB -0.429 31.474 31.823 0.132 0.000 0.658 248 V HN 0.356 nan 8.190 nan 0.000 0.452 249 L N -0.755 120.529 121.223 0.101 0.000 2.083 249 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 249 L C 2.371 179.336 176.870 0.159 0.000 1.083 249 L CA 1.417 56.321 54.840 0.106 0.000 0.752 249 L CB -0.475 41.612 42.059 0.047 0.000 0.899 249 L HN 0.316 nan 8.230 nan 0.000 0.433 250 L N -0.768 120.515 121.223 0.100 0.000 2.056 250 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 250 L C 2.760 179.623 176.870 -0.012 0.000 1.078 250 L CA 0.831 55.701 54.840 0.051 0.000 0.749 250 L CB -0.442 41.623 42.059 0.010 0.000 0.901 250 L HN 0.183 nan 8.230 nan 0.000 0.433 251 R N -0.305 120.175 120.500 -0.034 0.000 2.120 251 R HA -0.227 4.113 4.340 -0.001 0.000 0.234 251 R C 2.256 178.493 176.300 -0.104 0.000 1.123 251 R CA 1.400 57.383 56.100 -0.195 0.000 0.975 251 R CB -0.774 29.273 30.300 -0.421 0.000 0.866 251 R HN 0.351 nan 8.270 nan 0.000 0.446 252 Y N 0.050 120.306 120.300 -0.075 0.000 2.097 252 Y HA -0.197 4.352 4.550 -0.001 0.000 0.282 252 Y C 1.989 177.864 175.900 -0.042 0.000 1.152 252 Y CA 1.991 60.067 58.100 -0.041 0.000 1.136 252 Y CB -0.786 37.676 38.460 0.002 0.000 0.975 252 Y HN 0.112 nan 8.280 nan 0.000 0.498 253 A N 0.519 123.271 122.820 -0.114 0.000 1.902 253 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 253 A C 2.357 179.823 177.584 -0.198 0.000 1.181 253 A CA 1.807 53.728 52.037 -0.194 0.000 0.623 253 A CB -1.180 17.831 19.000 0.019 0.000 0.818 253 A HN 0.592 nan 8.150 nan 0.000 0.443 254 L N -0.490 120.642 121.223 -0.153 0.000 2.017 254 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 254 L C 1.649 178.421 176.870 -0.164 0.000 1.073 254 L CA 1.485 56.240 54.840 -0.142 0.000 0.745 254 L CB -0.530 41.432 42.059 -0.162 0.000 0.894 254 L HN 0.311 nan 8.230 nan 0.000 0.432 255 D N -0.603 119.673 120.400 -0.206 0.000 2.363 255 D HA -0.068 4.571 4.640 -0.001 0.000 0.220 255 D C 2.063 178.240 176.300 -0.204 0.000 0.994 255 D CA 0.425 54.313 54.000 -0.187 0.000 0.890 255 D CB 0.035 40.728 40.800 -0.177 0.000 0.906 255 D HN 0.138 nan 8.370 nan 0.000 0.530 256 R N -0.165 120.165 120.500 -0.283 0.000 2.275 256 R HA 0.093 4.433 4.340 -0.001 0.000 0.199 256 R C 1.130 177.333 176.300 -0.162 0.000 0.989 256 R CA 0.538 56.474 56.100 -0.272 0.000 1.016 256 R CB 0.212 30.265 30.300 -0.412 0.000 0.918 256 R HN 0.188 nan 8.270 nan 0.000 0.473 257 G N 0.627 109.343 108.800 -0.140 0.000 2.141 257 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.195 257 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.195 257 G C 0.012 174.864 174.900 -0.080 0.000 1.012 257 G CA -0.089 44.953 45.100 -0.096 0.000 0.696 257 G HN 0.288 nan 8.290 nan 0.000 0.508 258 C N -0.034 119.215 119.300 -0.084 0.000 2.595 258 C HA 0.977 5.436 4.460 -0.001 0.000 0.338 258 C C 0.982 175.952 174.990 -0.033 0.000 1.219 258 C CA -0.074 58.913 59.018 -0.052 0.000 1.811 258 C CB 1.435 29.147 27.740 -0.047 0.000 2.313 258 C HN 1.218 nan 8.230 nan 0.000 0.499 259 A N 1.217 124.031 122.820 -0.010 0.000 2.279 259 A HA 0.893 5.212 4.320 -0.001 0.000 0.303 259 A C -0.430 177.177 177.584 0.038 0.000 1.108 259 A CA -0.407 51.634 52.037 0.006 0.000 0.830 259 A CB 0.326 19.322 19.000 -0.006 0.000 1.106 259 A HN 0.963 nan 8.150 nan 0.000 0.493 260 I N -2.067 118.542 120.570 0.064 0.000 2.785 260 I HA 0.665 4.834 4.170 -0.001 0.000 0.302 260 I C -1.258 174.952 176.117 0.155 0.000 1.069 260 I CA -0.931 60.430 61.300 0.101 0.000 1.045 260 I CB 2.057 40.106 38.000 0.081 0.000 1.236 260 I HN 0.414 nan 8.210 nan 0.000 0.429 261 L N 4.830 126.166 121.223 0.189 0.000 2.594 261 L HA 0.421 4.760 4.340 -0.001 0.000 0.245 261 L C -2.392 174.629 176.870 0.253 0.000 1.460 261 L CA -1.504 53.474 54.840 0.231 0.000 0.865 261 L CB 1.095 43.293 42.059 0.233 0.000 1.131 261 L HN 0.432 nan 8.230 nan 0.000 0.506 262 P HA -0.011 nan 4.420 nan 0.000 0.265 262 P C 0.101 177.513 177.300 0.186 0.000 1.193 262 P CA -0.060 63.169 63.100 0.215 0.000 0.765 262 P CB 0.893 32.720 31.700 0.211 0.000 0.823 263 K N 0.805 121.306 120.400 0.167 0.000 2.400 263 K HA 0.088 4.408 4.320 -0.001 0.000 0.194 263 K C 0.460 177.004 176.600 -0.094 0.000 1.033 263 K CA -0.233 56.072 56.287 0.029 0.000 1.021 263 K CB -0.189 32.290 32.500 -0.036 0.000 0.808 263 K HN 0.151 nan 8.250 nan 0.000 0.505 264 S N 1.712 117.392 115.700 -0.034 0.000 2.599 264 S HA -0.052 4.418 4.470 -0.001 0.000 0.303 264 S C 1.109 175.649 174.600 -0.101 0.000 1.267 264 S CA 0.301 58.464 58.200 -0.062 0.000 1.055 264 S CB 0.194 63.388 63.200 -0.009 0.000 0.790 264 S HN 0.532 nan 8.310 nan 0.000 0.500 265 I N -0.714 119.785 120.570 -0.118 0.000 4.288 265 I HA 0.255 4.424 4.170 -0.001 0.000 0.331 265 I C 0.228 176.287 176.117 -0.097 0.000 1.322 265 I CA -0.344 60.881 61.300 -0.125 0.000 1.149 265 I CB 0.084 37.995 38.000 -0.148 0.000 1.112 265 I HN 0.413 nan 8.210 nan 0.000 0.403 266 Q N 2.763 122.515 119.800 -0.079 0.000 2.314 266 Q HA 0.061 4.401 4.340 -0.001 0.000 0.258 266 Q C 0.917 176.889 176.000 -0.046 0.000 0.954 266 Q CA 0.089 55.855 55.803 -0.060 0.000 0.890 266 Q CB 1.895 30.600 28.738 -0.055 0.000 1.210 266 Q HN 0.329 nan 8.270 nan 0.000 0.410 267 E N 3.128 123.304 120.200 -0.040 0.000 2.086 267 E HA -0.358 3.991 4.350 -0.001 0.000 0.200 267 E C 0.869 177.467 176.600 -0.003 0.000 1.012 267 E CA 1.669 58.053 56.400 -0.026 0.000 0.812 267 E CB 0.182 29.869 29.700 -0.023 0.000 0.743 267 E HN 0.602 nan 8.360 nan 0.000 0.453 268 N N 0.213 118.911 118.700 -0.002 0.000 2.188 268 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 268 N C 1.834 177.360 175.510 0.026 0.000 1.018 268 N CA 0.991 54.049 53.050 0.013 0.000 0.858 268 N CB -0.210 38.278 38.487 0.002 0.000 0.989 268 N HN 0.251 nan 8.380 nan 0.000 0.426 269 R N 0.575 121.082 120.500 0.011 0.000 2.090 269 R HA 0.124 4.464 4.340 -0.001 0.000 0.228 269 R C 2.268 178.611 176.300 0.072 0.000 1.110 269 R CA 0.509 56.624 56.100 0.025 0.000 0.973 269 R CB -0.234 30.062 30.300 -0.006 0.000 0.869 269 R HN 0.229 nan 8.270 nan 0.000 0.440 270 I N 1.249 121.851 120.570 0.054 0.000 2.226 270 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 270 I C 2.123 178.390 176.117 0.250 0.000 1.100 270 I CA 1.523 62.877 61.300 0.091 0.000 1.374 270 I CB -0.169 37.796 38.000 -0.058 0.000 1.057 270 I HN 0.137 nan 8.210 nan 0.000 0.413 271 K N 0.312 120.815 120.400 0.171 0.000 2.103 271 K HA -0.193 4.126 4.320 -0.001 0.000 0.204 271 K C 2.074 178.807 176.600 0.222 0.000 1.052 271 K CA 1.122 57.533 56.287 0.206 0.000 0.945 271 K CB -0.144 32.428 32.500 0.120 0.000 0.722 271 K HN 0.305 nan 8.250 nan 0.000 0.443 272 E N 1.235 121.526 120.200 0.152 0.000 2.051 272 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 272 E C 1.492 178.174 176.600 0.136 0.000 0.991 272 E CA 1.112 57.582 56.400 0.116 0.000 0.799 272 E CB 0.096 29.835 29.700 0.066 0.000 0.748 272 E HN 0.224 nan 8.360 nan 0.000 0.449 273 N N 0.009 118.816 118.700 0.179 0.000 2.364 273 N HA -0.151 4.589 4.740 -0.001 0.000 0.183 273 N C 1.346 176.952 175.510 0.160 0.000 1.022 273 N CA 0.661 53.816 53.050 0.175 0.000 0.883 273 N CB -0.325 38.303 38.487 0.236 0.000 0.965 273 N HN 0.218 nan 8.380 nan 0.000 0.438 274 F N 1.818 121.800 119.950 0.053 0.000 2.615 274 F HA 0.076 4.603 4.527 -0.001 0.000 0.297 274 F C 0.672 176.465 175.800 -0.011 0.000 1.124 274 F CA 0.382 58.339 58.000 -0.072 0.000 1.451 274 F CB 0.267 39.220 39.000 -0.079 0.000 1.103 274 F HN -0.181 nan 8.300 nan 0.000 0.569 275 E N 1.395 121.625 120.200 0.050 0.000 2.346 275 E HA 0.086 4.436 4.350 -0.001 0.000 0.317 275 E C 0.741 177.304 176.600 -0.061 0.000 1.404 275 E CA 0.194 56.600 56.400 0.011 0.000 1.534 275 E CB -0.145 29.601 29.700 0.078 0.000 1.309 275 E HN 0.325 nan 8.360 nan 0.000 0.499 276 V N -2.675 117.050 119.914 -0.314 0.000 3.166 276 V HA 0.287 4.406 4.120 -0.001 0.000 0.332 276 V C 0.390 176.173 176.094 -0.519 0.000 1.434 276 V CA -0.291 61.849 62.300 -0.268 0.000 1.121 276 V CB -0.804 30.761 31.823 -0.430 0.000 1.062 276 V HN 0.091 nan 8.190 nan 0.000 0.489 277 F N 1.981 121.903 119.950 -0.048 0.000 2.654 277 F HA 0.387 4.913 4.527 -0.001 0.000 0.303 277 F C 1.416 177.228 175.800 0.019 0.000 1.099 277 F CA -0.339 57.609 58.000 -0.087 0.000 1.270 277 F CB 0.479 39.365 39.000 -0.190 0.000 1.024 277 F HN 0.363 nan 8.300 nan 0.000 0.548 278 D N 0.157 120.717 120.400 0.267 0.000 2.368 278 D HA 0.099 4.739 4.640 -0.001 0.000 0.218 278 D C 0.168 176.668 176.300 0.333 0.000 1.112 278 D CA 0.042 54.184 54.000 0.237 0.000 0.834 278 D CB -0.532 40.365 40.800 0.162 0.000 0.953 278 D HN 0.318 nan 8.370 nan 0.000 0.505 279 F N -1.170 118.779 119.950 -0.001 0.000 2.817 279 F HA 0.641 5.167 4.527 -0.001 0.000 0.317 279 F C -1.611 174.179 175.800 -0.016 0.000 1.168 279 F CA -1.082 56.914 58.000 -0.006 0.000 0.911 279 F CB 1.145 40.138 39.000 -0.012 0.000 1.337 279 F HN -0.102 nan 8.300 nan 0.000 0.464 280 S N 1.017 116.582 115.700 -0.225 0.000 2.570 280 S HA 0.758 5.227 4.470 -0.001 0.000 0.270 280 S C -1.879 172.611 174.600 -0.183 0.000 1.149 280 S CA -0.987 57.006 58.200 -0.345 0.000 0.837 280 S CB 1.875 64.978 63.200 -0.162 0.000 1.124 280 S HN 0.912 nan 8.310 nan 0.000 0.465 281 L N 2.548 123.663 121.223 -0.180 0.000 2.307 281 L HA 0.587 4.927 4.340 -0.001 0.000 0.284 281 L C 0.870 177.719 176.870 -0.034 0.000 1.023 281 L CA -0.715 54.091 54.840 -0.056 0.000 0.810 281 L CB 1.996 44.038 42.059 -0.029 0.000 1.231 281 L HN 1.030 nan 8.230 nan 0.000 0.423 282 T N -2.002 112.552 114.554 -0.000 0.000 2.788 282 T HA 0.181 4.531 4.350 -0.001 0.000 0.280 282 T C 0.905 175.610 174.700 0.008 0.000 0.984 282 T CA -0.624 61.475 62.100 -0.001 0.000 0.972 282 T CB 1.211 70.085 68.868 0.009 0.000 1.039 282 T HN 0.641 nan 8.240 nan 0.000 0.530 283 E N -0.052 120.149 120.200 0.002 0.000 2.118 283 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 283 E C 2.053 178.667 176.600 0.024 0.000 0.992 283 E CA 1.297 57.701 56.400 0.008 0.000 0.804 283 E CB -0.049 29.650 29.700 -0.002 0.000 0.741 283 E HN 0.860 nan 8.360 nan 0.000 0.458 284 E N 0.868 121.081 120.200 0.021 0.000 2.077 284 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 284 E C 1.453 178.078 176.600 0.041 0.000 0.989 284 E CA 1.259 57.674 56.400 0.026 0.000 0.800 284 E CB 0.132 29.844 29.700 0.020 0.000 0.746 284 E HN 0.171 nan 8.360 nan 0.000 0.452 285 D N 0.616 121.044 120.400 0.047 0.000 2.117 285 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 285 D C 2.118 178.476 176.300 0.097 0.000 0.987 285 D CA 1.035 55.075 54.000 0.065 0.000 0.829 285 D CB -0.242 40.599 40.800 0.069 0.000 0.961 285 D HN 0.330 nan 8.370 nan 0.000 0.460 286 I N 1.308 121.946 120.570 0.112 0.000 2.179 286 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 286 I C 2.560 178.781 176.117 0.173 0.000 1.088 286 I CA 1.056 62.473 61.300 0.194 0.000 1.357 286 I CB -0.270 37.816 38.000 0.145 0.000 1.051 286 I HN -0.079 nan 8.210 nan 0.000 0.409 287 A N 0.741 123.623 122.820 0.103 0.000 1.902 287 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 287 A C 2.272 179.896 177.584 0.066 0.000 1.181 287 A CA 2.090 54.172 52.037 0.075 0.000 0.623 287 A CB -0.476 18.548 19.000 0.039 0.000 0.818 287 A HN 0.256 nan 8.150 nan 0.000 0.443 288 K N 0.163 120.599 120.400 0.060 0.000 2.057 288 K HA -0.009 4.310 4.320 -0.001 0.000 0.207 288 K C 1.703 178.333 176.600 0.050 0.000 1.049 288 K CA 1.476 57.792 56.287 0.048 0.000 0.931 288 K CB -0.606 31.920 32.500 0.043 0.000 0.714 288 K HN 0.471 nan 8.250 nan 0.000 0.440 289 L N 0.487 121.744 121.223 0.056 0.000 2.191 289 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 289 L C 1.594 178.474 176.870 0.017 0.000 1.103 289 L CA 1.324 56.174 54.840 0.017 0.000 0.769 289 L CB -0.321 41.718 42.059 -0.033 0.000 0.908 289 L HN 0.282 nan 8.230 nan 0.000 0.438 290 E N -0.082 120.154 120.200 0.061 0.000 2.489 290 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 290 E C 1.664 178.301 176.600 0.062 0.000 1.057 290 E CA 0.200 56.650 56.400 0.083 0.000 0.866 290 E CB 0.173 29.970 29.700 0.162 0.000 0.916 290 E HN 0.565 nan 8.360 nan 0.000 0.500 291 E N 1.295 121.524 120.200 0.048 0.000 2.153 291 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 291 E C 1.938 178.548 176.600 0.017 0.000 0.988 291 E CA 1.534 57.952 56.400 0.030 0.000 0.811 291 E CB -0.158 29.559 29.700 0.027 0.000 0.746 291 E HN 0.137 nan 8.360 nan 0.000 0.466 292 S N 0.801 116.515 115.700 0.023 0.000 2.419 292 S HA -0.156 4.314 4.470 -0.001 0.000 0.233 292 S C 1.023 175.583 174.600 -0.067 0.000 1.016 292 S CA 1.082 59.272 58.200 -0.016 0.000 0.974 292 S CB -0.190 63.008 63.200 -0.003 0.000 0.786 292 S HN 0.273 nan 8.310 nan 0.000 0.492 293 K N 0.113 120.485 120.400 -0.047 0.000 3.472 293 K HA -0.122 4.198 4.320 -0.001 0.000 0.315 293 K C -0.840 175.688 176.600 -0.121 0.000 1.320 293 K CA 0.818 57.074 56.287 -0.051 0.000 0.962 293 K CB -2.670 29.809 32.500 -0.036 0.000 1.251 293 K HN 0.576 nan 8.250 nan 0.000 0.443 294 N N 1.449 119.983 118.700 -0.276 0.000 2.454 294 N HA 0.064 4.803 4.740 -0.001 0.000 0.260 294 N C -0.283 175.076 175.510 -0.253 0.000 1.218 294 N CA 0.577 53.362 53.050 -0.442 0.000 0.904 294 N CB 1.148 38.925 38.487 -1.183 0.000 1.065 294 N HN 0.192 nan 8.380 nan 0.000 0.462 295 S N 2.106 117.741 115.700 -0.108 0.000 2.689 295 S HA 0.286 4.756 4.470 -0.001 0.000 0.274 295 S C -1.441 173.229 174.600 0.117 0.000 1.176 295 S CA -0.702 57.531 58.200 0.054 0.000 1.014 295 S CB 0.697 63.923 63.200 0.043 0.000 1.071 295 S HN 0.616 nan 8.310 nan 0.000 0.478 296 Q N 3.238 123.150 119.800 0.186 0.000 2.313 296 Q HA 0.303 4.642 4.340 -0.001 0.000 0.260 296 Q C -1.235 174.579 176.000 -0.309 0.000 0.972 296 Q CA -0.580 55.229 55.803 0.010 0.000 0.886 296 Q CB 1.531 30.259 28.738 -0.017 0.000 1.373 296 Q HN 0.794 nan 8.270 nan 0.000 0.416 297 R N 4.303 124.388 120.500 -0.692 0.000 2.449 297 R HA 0.128 4.468 4.340 -0.001 0.000 0.296 297 R C 0.284 176.278 176.300 -0.510 0.000 1.047 297 R CA 0.259 55.648 56.100 -1.185 0.000 1.018 297 R CB 0.409 30.106 30.300 -1.005 0.000 0.962 297 R HN 0.752 nan 8.270 nan 0.000 0.428 298 L N 4.334 125.343 121.223 -0.356 0.000 2.249 298 L HA 0.119 4.458 4.340 -0.001 0.000 0.207 298 L C 0.114 176.724 176.870 -0.434 0.000 1.090 298 L CA 0.474 55.132 54.840 -0.303 0.000 0.802 298 L CB 0.114 42.014 42.059 -0.266 0.000 0.947 298 L HN 0.542 nan 8.230 nan 0.000 0.453 299 F N 0.667 120.560 119.950 -0.094 0.000 2.291 299 F HA 0.265 4.792 4.527 -0.001 0.000 0.368 299 F C 0.981 176.777 175.800 -0.005 0.000 1.085 299 F CA -0.392 57.618 58.000 0.017 0.000 1.165 299 F CB 0.576 39.663 39.000 0.144 0.000 1.429 299 F HN -0.134 nan 8.300 nan 0.000 0.503 300 L N 1.561 122.838 121.223 0.090 0.000 2.395 300 L HA -0.075 4.265 4.340 -0.001 0.000 0.218 300 L C 0.844 177.852 176.870 0.230 0.000 1.130 300 L CA 0.183 55.076 54.840 0.089 0.000 0.826 300 L CB -0.431 41.644 42.059 0.027 0.000 0.941 300 L HN 0.506 nan 8.230 nan 0.000 0.451 301 Q N 0.851 120.789 119.800 0.231 0.000 2.416 301 Q HA -0.247 4.092 4.340 -0.001 0.000 0.319 301 Q C 0.658 176.503 176.000 -0.257 0.000 1.318 301 Q CA 1.161 56.989 55.803 0.043 0.000 0.915 301 Q CB -1.708 27.039 28.738 0.014 0.000 1.184 301 Q HN 0.777 nan 8.270 nan 0.000 0.444 302 D N -1.252 119.136 120.400 -0.020 0.000 2.378 302 D HA -0.168 4.472 4.640 -0.001 0.000 0.222 302 D C 1.356 177.653 176.300 -0.004 0.000 0.980 302 D CA 0.977 54.969 54.000 -0.013 0.000 0.907 302 D CB -0.770 40.070 40.800 0.067 0.000 0.899 302 D HN 0.587 nan 8.370 nan 0.000 0.527 303 F N -0.863 119.144 119.950 0.095 0.000 2.451 303 F HA 0.177 4.704 4.527 -0.000 0.000 0.299 303 F C 1.939 177.842 175.800 0.171 0.000 1.101 303 F CA 0.221 58.277 58.000 0.092 0.000 1.436 303 F CB -0.700 38.293 39.000 -0.011 0.000 1.074 303 F HN -0.102 nan 8.300 nan 0.000 0.553 304 M N 0.429 119.770 119.600 -0.432 0.000 2.558 304 M HA 0.024 4.503 4.480 -0.001 0.000 0.255 304 M C 0.290 176.551 176.300 -0.065 0.000 1.113 304 M CA 0.298 55.463 55.300 -0.225 0.000 1.097 304 M CB -0.528 31.758 32.600 -0.524 0.000 1.426 304 M HN -0.036 nan 8.290 nan 0.000 0.488 305 T N 1.174 115.728 114.554 -0.000 0.000 2.866 305 T HA 0.147 4.497 4.350 -0.001 0.000 0.293 305 T C 1.195 175.955 174.700 0.099 0.000 1.005 305 T CA 1.257 63.384 62.100 0.045 0.000 1.162 305 T CB 0.387 69.301 68.868 0.076 0.000 0.968 305 T HN 0.721 nan 8.240 nan 0.000 0.530 306 G N 1.955 110.786 108.800 0.053 0.000 2.217 306 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.246 306 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.246 306 G C 0.150 175.044 174.900 -0.011 0.000 0.990 306 G CA 0.059 45.209 45.100 0.084 0.000 0.627 306 G HN 0.912 nan 8.290 nan 0.000 0.522 307 H N 2.904 121.779 119.070 -0.325 0.000 2.683 307 H HA 0.300 4.855 4.556 -0.001 0.000 0.339 307 H C -0.653 174.496 175.328 -0.299 0.000 1.081 307 H CA -0.678 55.031 56.048 -0.566 0.000 1.432 307 H CB 1.773 31.094 29.762 -0.734 0.000 1.462 307 H HN 0.144 nan 8.280 nan 0.000 0.557 308 P HA -0.120 nan 4.420 nan 0.000 0.221 308 P C 0.246 177.529 177.300 -0.029 0.000 1.145 308 P CA 1.125 64.156 63.100 -0.113 0.000 0.795 308 P CB 0.539 32.132 31.700 -0.179 0.000 0.775 309 E N 0.166 120.453 120.200 0.145 0.000 2.499 309 E HA 0.067 4.416 4.350 -0.001 0.000 0.207 309 E C -0.140 176.287 176.600 -0.289 0.000 1.034 309 E CA -0.232 56.090 56.400 -0.129 0.000 1.098 309 E CB -0.344 29.224 29.700 -0.220 0.000 1.148 309 E HN 0.198 nan 8.360 nan 0.000 0.447 310 D N 0.773 121.044 120.400 -0.214 0.000 2.363 310 D HA 0.059 4.699 4.640 -0.001 0.000 0.263 310 D C 1.108 177.206 176.300 -0.336 0.000 1.258 310 D CA 0.038 53.858 54.000 -0.302 0.000 0.907 310 D CB 1.075 41.767 40.800 -0.181 0.000 1.107 310 D HN 0.088 nan 8.370 nan 0.000 0.495 311 A N 3.914 126.410 122.820 -0.540 0.000 2.019 311 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 311 A C 1.126 178.562 177.584 -0.246 0.000 1.164 311 A CA 0.866 52.597 52.037 -0.510 0.000 0.644 311 A CB -0.394 18.162 19.000 -0.739 0.000 0.805 311 A HN 0.549 nan 8.150 nan 0.000 0.449 312 F N -1.052 118.843 119.950 -0.093 0.000 2.708 312 F HA 0.514 5.041 4.527 -0.001 0.000 0.300 312 F C 1.932 177.699 175.800 -0.056 0.000 1.118 312 F CA -0.930 57.034 58.000 -0.060 0.000 1.307 312 F CB -1.078 37.893 39.000 -0.049 0.000 0.986 312 F HN 0.189 nan 8.300 nan 0.000 0.522 313 A N 0.885 123.731 122.820 0.044 0.000 1.927 313 A HA -0.194 4.125 4.320 -0.001 0.000 0.220 313 A C 2.479 180.083 177.584 0.034 0.000 1.185 313 A CA 2.171 54.216 52.037 0.014 0.000 0.639 313 A CB -0.933 18.050 19.000 -0.028 0.000 0.820 313 A HN 0.364 nan 8.150 nan 0.000 0.451 314 A N -0.685 122.161 122.820 0.043 0.000 2.121 314 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 314 A C 1.708 179.314 177.584 0.037 0.000 1.154 314 A CA 1.405 53.462 52.037 0.033 0.000 0.679 314 A CB -0.372 18.645 19.000 0.028 0.000 0.795 314 A HN 0.702 nan 8.150 nan 0.000 0.458 315 E N -0.539 119.695 120.200 0.057 0.000 2.472 315 E HA 0.041 4.391 4.350 -0.001 0.000 0.196 315 E C 0.401 177.021 176.600 0.033 0.000 1.033 315 E CA -0.427 55.996 56.400 0.039 0.000 0.886 315 E CB 0.276 29.994 29.700 0.029 0.000 0.944 315 E HN 0.352 nan 8.360 nan 0.000 0.492 316 R N 0.000 120.525 120.500 0.041 0.000 2.786 316 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 316 R CA 0.000 56.120 56.100 0.034 0.000 0.921 316 R CB 0.000 30.321 30.300 0.034 0.000 0.687 316 R HN 0.000 nan 8.270 nan 0.000 0.535