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 2hzm_1_D DATA FIRST_RESID 2 DATA SEQUENCE VQQLSLFGSI GDDGYDLLIS TLTTISGNPP LLYNSLCTVW KPNPSYXXXX DATA SEQUENCE XXXXXXXXXP NRIKLSKEVP FSYLIDETMM DKPLNFRILK SFXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSC SPWSLQISDI PAAGNNRSVS MQTIAETIIL SSAGKNSSVS DATA SEQUENCE SLMNGLGYVF EFQYLTIGVK FFMKHGLILE LQKIWQIEEA GNSQITSGGF DATA SEQUENCE LLKAYINVSR GTDIDRINYT ETVLMNLKKE LQGYIELSVP DRQSMDSRVA DATA SEQUENCE HGNILIAAAL EH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.127 176.094 0.055 0.000 1.182 2 V CA 0.000 62.330 62.300 0.050 0.000 1.235 2 V CB 0.000 31.857 31.823 0.057 0.000 1.184 3 Q N 1.850 121.686 119.800 0.061 0.000 2.256 3 Q HA 0.547 4.887 4.340 0.000 0.000 0.254 3 Q C -0.544 175.505 176.000 0.081 0.000 0.916 3 Q CA 0.294 56.136 55.803 0.065 0.000 0.932 3 Q CB 1.514 30.289 28.738 0.062 0.000 1.207 3 Q HN 0.721 nan 8.270 nan 0.000 0.426 4 Q N 3.684 123.533 119.800 0.081 0.000 2.341 4 Q HA 0.447 4.787 4.340 0.000 0.000 0.268 4 Q C -1.359 174.703 176.000 0.102 0.000 1.013 4 Q CA -0.435 55.429 55.803 0.102 0.000 0.798 4 Q CB 0.787 29.565 28.738 0.067 0.000 1.253 4 Q HN 0.580 nan 8.270 nan 0.000 0.457 5 L N 3.009 124.300 121.223 0.113 0.000 2.295 5 L HA 0.642 4.982 4.340 0.000 0.000 0.285 5 L C -0.136 176.791 176.870 0.094 0.000 1.035 5 L CA -0.496 54.398 54.840 0.090 0.000 0.806 5 L CB 1.410 43.505 42.059 0.060 0.000 1.214 5 L HN 0.762 nan 8.230 nan 0.000 0.426 6 S N 3.381 119.123 115.700 0.070 0.000 2.671 6 S HA 0.849 5.319 4.470 0.000 0.000 0.277 6 S C -1.053 173.513 174.600 -0.057 0.000 1.165 6 S CA -0.901 57.283 58.200 -0.026 0.000 0.822 6 S CB 2.431 65.554 63.200 -0.129 0.000 1.150 6 S HN 0.472 nan 8.310 nan 0.000 0.479 7 L N 0.376 121.447 121.223 -0.253 0.000 2.424 7 L HA 0.721 5.061 4.340 0.000 0.000 0.258 7 L C -1.776 174.868 176.870 -0.376 0.000 0.995 7 L CA -0.670 54.108 54.840 -0.104 0.000 0.821 7 L CB 2.073 44.117 42.059 -0.026 0.000 1.383 7 L HN 0.752 nan 8.230 nan 0.000 0.410 8 F N -0.331 119.661 119.950 0.071 0.000 2.588 8 F HA 0.868 5.395 4.527 0.000 0.000 0.314 8 F C 0.507 176.324 175.800 0.029 0.000 1.069 8 F CA -0.638 57.386 58.000 0.041 0.000 0.931 8 F CB 2.390 41.418 39.000 0.047 0.000 1.260 8 F HN 0.404 nan 8.300 nan 0.000 0.465 9 G N -0.064 108.786 108.800 0.084 0.000 2.687 9 G HA2 0.659 4.619 3.960 0.000 0.000 0.291 9 G HA3 0.659 4.619 3.960 0.000 0.000 0.291 9 G C -1.732 173.047 174.900 -0.202 0.000 1.420 9 G CA -0.774 44.326 45.100 -0.000 0.000 0.796 9 G HN 0.903 nan 8.290 nan 0.000 0.485 10 S N -1.040 114.621 115.700 -0.065 0.000 2.579 10 S HA 0.821 5.291 4.470 0.000 0.000 0.272 10 S C -1.390 173.277 174.600 0.112 0.000 1.141 10 S CA -0.773 57.422 58.200 -0.008 0.000 0.843 10 S CB 2.353 65.528 63.200 -0.042 0.000 1.122 10 S HN 1.181 nan 8.310 nan 0.000 0.468 11 I N 0.874 121.538 120.570 0.156 0.000 2.827 11 I HA 0.646 4.816 4.170 0.000 0.000 0.298 11 I C 0.360 176.606 176.117 0.216 0.000 1.235 11 I CA -0.160 61.244 61.300 0.174 0.000 1.021 11 I CB 1.654 39.757 38.000 0.171 0.000 1.259 11 I HN 1.113 nan 8.210 nan 0.000 0.427 12 G N 3.498 112.405 108.800 0.179 0.000 2.539 12 G HA2 0.183 4.143 3.960 0.000 0.000 0.258 12 G HA3 0.183 4.143 3.960 0.000 0.000 0.258 12 G C 0.510 175.561 174.900 0.252 0.000 1.202 12 G CA -0.208 44.995 45.100 0.172 0.000 0.851 12 G HN 0.712 nan 8.290 nan 0.000 0.556 13 D N 0.718 121.260 120.400 0.236 0.000 2.239 13 D HA -0.130 4.511 4.640 0.000 0.000 0.202 13 D C 1.568 178.038 176.300 0.283 0.000 0.993 13 D CA 1.336 55.524 54.000 0.314 0.000 0.874 13 D CB 0.068 40.980 40.800 0.187 0.000 0.922 13 D HN 0.429 nan 8.370 nan 0.000 0.464 14 D N -0.665 119.854 120.400 0.198 0.000 2.312 14 D HA -0.015 4.625 4.640 0.000 0.000 0.211 14 D C 1.942 178.339 176.300 0.163 0.000 0.964 14 D CA 0.937 55.035 54.000 0.164 0.000 0.877 14 D CB -0.234 40.636 40.800 0.117 0.000 0.924 14 D HN 0.274 nan 8.370 nan 0.000 0.515 15 G N -1.093 107.813 108.800 0.177 0.000 3.126 15 G HA2 -0.121 3.839 3.960 0.000 0.000 0.224 15 G HA3 -0.121 3.839 3.960 0.000 0.000 0.224 15 G C 1.088 176.063 174.900 0.125 0.000 1.142 15 G CA -0.311 44.869 45.100 0.133 0.000 0.759 15 G HN 0.160 nan 8.290 nan 0.000 0.550 16 Y N 2.429 122.744 120.300 0.027 0.000 2.014 16 Y HA -0.269 4.281 4.550 0.000 0.000 0.272 16 Y C 2.186 178.048 175.900 -0.063 0.000 1.164 16 Y CA 2.366 60.405 58.100 -0.102 0.000 1.114 16 Y CB -0.170 38.215 38.460 -0.125 0.000 0.961 16 Y HN 0.238 nan 8.280 nan 0.000 0.489 17 D N -0.180 120.223 120.400 0.006 0.000 2.133 17 D HA -0.200 4.440 4.640 0.000 0.000 0.195 17 D C 2.258 178.474 176.300 -0.140 0.000 0.997 17 D CA 1.290 55.257 54.000 -0.056 0.000 0.840 17 D CB -0.439 40.447 40.800 0.142 0.000 0.947 17 D HN 0.295 nan 8.370 nan 0.000 0.452 18 L N 0.257 121.436 121.223 -0.074 0.000 2.109 18 L HA -0.043 4.297 4.340 0.000 0.000 0.207 18 L C 2.094 178.859 176.870 -0.175 0.000 1.086 18 L CA 0.821 55.608 54.840 -0.087 0.000 0.760 18 L CB -0.696 41.356 42.059 -0.011 0.000 0.910 18 L HN 0.134 nan 8.230 nan 0.000 0.437 19 L N -0.046 121.062 121.223 -0.191 0.000 2.017 19 L HA -0.192 4.148 4.340 0.000 0.000 0.208 19 L C 2.459 179.098 176.870 -0.385 0.000 1.073 19 L CA 1.616 56.303 54.840 -0.255 0.000 0.745 19 L CB -0.663 41.284 42.059 -0.187 0.000 0.894 19 L HN 0.078 nan 8.230 nan 0.000 0.432 20 I N -0.473 119.812 120.570 -0.474 0.000 2.113 20 I HA -0.340 3.830 4.170 0.000 0.000 0.242 20 I C 2.514 178.396 176.117 -0.392 0.000 1.064 20 I CA 1.757 62.755 61.300 -0.504 0.000 1.320 20 I CB -1.563 35.922 38.000 -0.857 0.000 1.028 20 I HN 0.288 nan 8.210 nan 0.000 0.406 21 S N 0.257 115.750 115.700 -0.345 0.000 2.370 21 S HA -0.184 4.286 4.470 0.000 0.000 0.226 21 S C 2.004 176.442 174.600 -0.271 0.000 1.033 21 S CA 2.046 60.095 58.200 -0.253 0.000 1.011 21 S CB -0.579 62.515 63.200 -0.176 0.000 0.852 21 S HN 0.511 nan 8.310 nan 0.000 0.457 22 T N 2.802 117.145 114.554 -0.351 0.000 2.777 22 T HA 0.103 4.453 4.350 0.000 0.000 0.266 22 T C 1.781 176.202 174.700 -0.466 0.000 1.040 22 T CA 0.847 62.667 62.100 -0.466 0.000 1.141 22 T CB -0.411 68.003 68.868 -0.757 0.000 0.868 22 T HN 0.228 nan 8.240 nan 0.000 0.444 23 L N 0.717 121.614 121.223 -0.544 0.000 2.046 23 L HA -0.132 4.208 4.340 0.000 0.000 0.208 23 L C 2.915 179.441 176.870 -0.573 0.000 1.077 23 L CA 1.283 55.677 54.840 -0.742 0.000 0.747 23 L CB -1.139 40.143 42.059 -1.295 0.000 0.896 23 L HN 0.297 nan 8.230 nan 0.000 0.432 24 T N -1.086 113.288 114.554 -0.299 0.000 2.708 24 T HA -0.178 4.172 4.350 0.000 0.000 0.266 24 T C 1.886 176.545 174.700 -0.067 0.000 1.037 24 T CA 1.975 64.090 62.100 0.024 0.000 1.146 24 T CB -0.284 68.595 68.868 0.020 0.000 0.865 24 T HN 0.363 nan 8.240 nan 0.000 0.435 25 T N 1.990 116.460 114.554 -0.139 0.000 2.746 25 T HA 0.046 4.396 4.350 0.000 0.000 0.267 25 T C 1.986 176.618 174.700 -0.113 0.000 1.039 25 T CA 0.917 62.947 62.100 -0.116 0.000 1.142 25 T CB -0.347 68.440 68.868 -0.135 0.000 0.866 25 T HN 0.322 nan 8.240 nan 0.000 0.444 26 I N 1.616 122.086 120.570 -0.168 0.000 2.286 26 I HA -0.138 4.032 4.170 0.000 0.000 0.245 26 I C 2.805 178.866 176.117 -0.093 0.000 1.104 26 I CA 1.287 62.507 61.300 -0.134 0.000 1.397 26 I CB -0.325 37.569 38.000 -0.178 0.000 1.072 26 I HN 0.319 nan 8.210 nan 0.000 0.417 27 S N 0.370 116.010 115.700 -0.100 0.000 2.414 27 S HA 0.040 4.511 4.470 0.000 0.000 0.227 27 S C 1.866 176.473 174.600 0.012 0.000 1.022 27 S CA 0.724 58.910 58.200 -0.024 0.000 0.958 27 S CB -0.069 63.156 63.200 0.042 0.000 0.797 27 S HN 0.584 nan 8.310 nan 0.000 0.493 28 G N 1.265 110.069 108.800 0.006 0.000 2.143 28 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 28 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 28 G C -0.149 174.775 174.900 0.040 0.000 0.981 28 G CA 0.194 45.301 45.100 0.011 0.000 0.665 28 G HN 0.576 nan 8.290 nan 0.000 0.528 29 N N 0.531 119.287 118.700 0.093 0.000 2.402 29 N HA 0.640 5.380 4.740 0.000 0.000 0.294 29 N C -2.662 172.895 175.510 0.079 0.000 1.203 29 N CA -1.360 51.747 53.050 0.095 0.000 0.838 29 N CB 2.590 41.156 38.487 0.130 0.000 1.306 29 N HN 0.126 nan 8.380 nan 0.000 0.510 30 P HA 0.323 nan 4.420 nan 0.000 0.279 30 P C -2.771 174.250 177.300 -0.465 0.000 1.252 30 P CA -1.255 61.761 63.100 -0.141 0.000 0.811 30 P CB 0.506 32.155 31.700 -0.085 0.000 1.035 31 P HA 0.294 nan 4.420 nan 0.000 0.280 31 P C -0.836 176.189 177.300 -0.457 0.000 1.244 31 P CA -0.015 62.423 63.100 -1.104 0.000 0.784 31 P CB 0.815 32.073 31.700 -0.736 0.000 0.913 32 L N 3.888 124.885 121.223 -0.377 0.000 2.319 32 L HA 0.408 4.748 4.340 0.000 0.000 0.281 32 L C 0.652 177.545 176.870 0.039 0.000 1.005 32 L CA -1.001 53.765 54.840 -0.124 0.000 0.828 32 L CB 1.361 43.361 42.059 -0.098 0.000 1.227 32 L HN 0.228 nan 8.230 nan 0.000 0.415 33 L N 4.309 125.560 121.223 0.047 0.000 2.485 33 L HA 0.194 4.534 4.340 0.000 0.000 0.275 33 L C -0.409 176.632 176.870 0.285 0.000 1.207 33 L CA 0.379 55.277 54.840 0.097 0.000 0.855 33 L CB 0.164 42.105 42.059 -0.197 0.000 1.114 33 L HN 0.561 nan 8.230 nan 0.000 0.485 34 Y N 1.722 122.206 120.300 0.305 0.000 2.725 34 Y HA 0.657 5.207 4.550 0.000 0.000 0.333 34 Y C -1.200 174.899 175.900 0.331 0.000 1.242 34 Y CA -1.659 56.637 58.100 0.327 0.000 1.059 34 Y CB 1.423 39.981 38.460 0.163 0.000 1.306 34 Y HN 0.633 nan 8.280 nan 0.000 0.454 35 N N -0.131 118.650 118.700 0.135 0.000 2.710 35 N HA 0.698 5.438 4.740 0.000 0.000 0.257 35 N C -2.045 173.511 175.510 0.076 0.000 1.327 35 N CA -0.222 52.754 53.050 -0.123 0.000 0.861 35 N CB 2.154 40.394 38.487 -0.412 0.000 1.532 35 N HN 1.197 nan 8.380 nan 0.000 0.499 36 S N -0.041 115.686 115.700 0.045 0.000 2.543 36 S HA 0.596 5.067 4.470 0.000 0.000 0.271 36 S C -1.765 172.833 174.600 -0.002 0.000 1.148 36 S CA -0.921 57.316 58.200 0.062 0.000 0.914 36 S CB 1.108 64.412 63.200 0.173 0.000 1.096 36 S HN 0.788 nan 8.310 nan 0.000 0.471 37 L N 2.584 123.781 121.223 -0.043 0.000 2.287 37 L HA 0.781 5.121 4.340 0.000 0.000 0.287 37 L C -1.141 175.698 176.870 -0.051 0.000 1.022 37 L CA -0.210 54.597 54.840 -0.056 0.000 0.814 37 L CB 0.527 42.575 42.059 -0.019 0.000 1.217 37 L HN 1.014 nan 8.230 nan 0.000 0.420 38 C N 2.908 122.024 119.300 -0.307 0.000 2.369 38 C HA 0.788 5.248 4.460 0.000 0.000 0.322 38 C C 0.136 174.896 174.990 -0.383 0.000 1.258 38 C CA -0.651 58.142 59.018 -0.375 0.000 1.487 38 C CB 1.162 28.423 27.740 -0.799 0.000 2.165 38 C HN 0.868 nan 8.230 nan 0.000 0.483 39 T N 0.357 114.844 114.554 -0.112 0.000 2.792 39 T HA 0.701 5.051 4.350 0.000 0.000 0.280 39 T C -0.547 174.023 174.700 -0.217 0.000 0.990 39 T CA -0.463 61.509 62.100 -0.213 0.000 0.960 39 T CB 0.984 69.838 68.868 -0.024 0.000 0.939 39 T HN 0.400 nan 8.240 nan 0.000 0.439 40 V N 3.186 122.814 119.914 -0.477 0.000 2.612 40 V HA 0.668 4.788 4.120 0.000 0.000 0.301 40 V C -0.888 174.848 176.094 -0.597 0.000 1.046 40 V CA -0.793 61.354 62.300 -0.255 0.000 0.946 40 V CB 1.070 32.853 31.823 -0.067 0.000 1.003 40 V HN 0.962 nan 8.190 nan 0.000 0.459 41 W N 2.871 124.129 121.300 -0.071 0.000 3.032 41 W HA 0.734 5.394 4.660 0.000 0.000 0.335 41 W C -0.312 176.321 176.519 0.190 0.000 1.154 41 W CA -0.928 56.433 57.345 0.026 0.000 1.204 41 W CB 1.490 30.997 29.460 0.079 0.000 1.416 41 W HN 0.547 nan 8.180 nan 0.000 0.521 42 K N 0.753 121.359 120.400 0.343 0.000 2.400 42 K HA 0.782 5.102 4.320 0.000 0.000 0.246 42 K C -2.907 173.568 176.600 -0.208 0.000 0.995 42 K CA -2.251 54.119 56.287 0.138 0.000 0.840 42 K CB 1.946 34.467 32.500 0.034 0.000 1.293 42 K HN -0.035 nan 8.250 nan 0.000 0.445 43 P HA -0.063 nan 4.420 nan 0.000 0.264 43 P C -0.851 176.331 177.300 -0.197 0.000 1.193 43 P CA -0.142 62.532 63.100 -0.710 0.000 0.763 43 P CB 0.338 31.757 31.700 -0.468 0.000 0.810 44 N N 5.926 124.615 118.700 -0.019 0.000 2.365 44 N HA -0.062 4.679 4.740 0.000 0.000 0.265 44 N C -1.005 174.544 175.510 0.065 0.000 1.288 44 N CA -1.069 52.059 53.050 0.131 0.000 0.869 44 N CB 0.253 38.968 38.487 0.379 0.000 1.071 44 N HN 0.276 nan 8.380 nan 0.000 0.480 45 P HA -0.151 nan 4.420 nan 0.000 0.216 45 P C 0.427 177.661 177.300 -0.109 0.000 1.153 45 P CA 1.235 64.306 63.100 -0.048 0.000 0.858 45 P CB -0.173 31.502 31.700 -0.042 0.000 0.789 46 S N -1.454 114.091 115.700 -0.259 0.000 3.227 46 S HA 0.140 4.610 4.470 0.000 0.000 0.249 46 S C -0.338 173.908 174.600 -0.589 0.000 1.322 46 S CA -0.419 57.554 58.200 -0.377 0.000 1.253 46 S CB -1.399 61.553 63.200 -0.414 0.000 1.076 46 S HN 0.049 nan 8.310 nan 0.000 0.471 62 N N 2.888 121.661 118.700 0.123 0.000 2.394 62 N HA 0.043 4.783 4.740 0.000 0.000 0.288 62 N C 0.450 176.133 175.510 0.289 0.000 1.272 62 N CA 0.323 53.478 53.050 0.175 0.000 1.004 62 N CB 0.637 39.233 38.487 0.182 0.000 1.393 62 N HN 0.313 nan 8.380 nan 0.000 0.488 63 R N 1.424 122.056 120.500 0.220 0.000 2.615 63 R HA 0.400 4.741 4.340 0.000 0.000 0.270 63 R C 0.378 176.808 176.300 0.217 0.000 1.081 63 R CA -0.163 56.096 56.100 0.266 0.000 1.154 63 R CB 1.125 31.530 30.300 0.174 0.000 1.063 63 R HN 0.359 nan 8.270 nan 0.000 0.519 64 I N 1.432 122.135 120.570 0.221 0.000 2.433 64 I HA 0.271 4.441 4.170 0.000 0.000 0.292 64 I C -0.234 175.997 176.117 0.190 0.000 1.001 64 I CA -0.641 60.702 61.300 0.072 0.000 1.119 64 I CB 1.941 39.829 38.000 -0.187 0.000 1.289 64 I HN 0.358 nan 8.210 nan 0.000 0.438 65 K N 6.276 126.755 120.400 0.131 0.000 2.323 65 K HA 0.566 4.886 4.320 0.000 0.000 0.259 65 K C -1.694 174.987 176.600 0.135 0.000 0.947 65 K CA -0.666 55.720 56.287 0.165 0.000 0.819 65 K CB 1.322 33.908 32.500 0.143 0.000 1.109 65 K HN 0.345 nan 8.250 nan 0.000 0.429 66 L N 2.570 123.901 121.223 0.180 0.000 2.296 66 L HA 0.442 4.782 4.340 0.000 0.000 0.286 66 L C -0.358 176.730 176.870 0.364 0.000 1.023 66 L CA 0.089 55.043 54.840 0.190 0.000 0.812 66 L CB 1.510 43.515 42.059 -0.090 0.000 1.223 66 L HN 0.619 nan 8.230 nan 0.000 0.421 67 S N 3.543 119.500 115.700 0.428 0.000 2.549 67 S HA 0.948 5.418 4.470 0.000 0.000 0.280 67 S C -1.143 173.566 174.600 0.183 0.000 1.109 67 S CA -0.612 57.765 58.200 0.296 0.000 0.905 67 S CB 1.334 64.620 63.200 0.143 0.000 1.081 67 S HN 0.680 nan 8.310 nan 0.000 0.477 68 K N 1.362 121.753 120.400 -0.014 0.000 2.658 68 K HA 0.483 4.803 4.320 0.000 0.000 0.293 68 K C -1.503 174.994 176.600 -0.172 0.000 1.026 68 K CA -0.972 55.189 56.287 -0.209 0.000 0.871 68 K CB 0.751 32.872 32.500 -0.632 0.000 1.524 68 K HN 0.483 nan 8.250 nan 0.000 0.400 69 E N 1.569 121.667 120.200 -0.171 0.000 2.250 69 E HA 0.474 4.824 4.350 0.000 0.000 0.269 69 E C -1.255 175.208 176.600 -0.228 0.000 1.018 69 E CA -0.844 55.477 56.400 -0.133 0.000 0.873 69 E CB 1.997 31.666 29.700 -0.052 0.000 1.134 69 E HN 0.334 nan 8.360 nan 0.000 0.403 70 V N 2.153 121.915 119.914 -0.253 0.000 2.823 70 V HA 0.398 4.518 4.120 0.000 0.000 0.312 70 V C -2.430 173.430 176.094 -0.391 0.000 1.072 70 V CA -2.411 59.665 62.300 -0.373 0.000 0.937 70 V CB 2.327 33.950 31.823 -0.332 0.000 1.013 70 V HN 0.685 nan 8.190 nan 0.000 0.430 71 P HA 0.087 nan 4.420 nan 0.000 0.267 71 P C 0.565 177.757 177.300 -0.179 0.000 1.205 71 P CA 0.241 63.164 63.100 -0.296 0.000 0.765 71 P CB 0.421 31.920 31.700 -0.334 0.000 0.828 72 F N 2.257 122.168 119.950 -0.064 0.000 2.147 72 F HA -0.282 4.246 4.527 0.000 0.000 0.301 72 F C 2.572 178.412 175.800 0.067 0.000 1.084 72 F CA 2.557 60.561 58.000 0.007 0.000 1.268 72 F CB -0.685 38.331 39.000 0.026 0.000 1.009 72 F HN 0.326 nan 8.300 nan 0.000 0.486 73 S N -1.278 114.569 115.700 0.244 0.000 2.462 73 S HA -0.269 4.201 4.470 0.000 0.000 0.243 73 S C 1.588 176.358 174.600 0.283 0.000 1.003 73 S CA 1.151 59.495 58.200 0.241 0.000 0.970 73 S CB -1.048 62.286 63.200 0.222 0.000 0.762 73 S HN 0.407 nan 8.310 nan 0.000 0.510 74 Y N 1.217 121.505 120.300 -0.019 0.000 2.529 74 Y HA 0.406 4.956 4.550 0.000 0.000 0.290 74 Y C 1.543 177.396 175.900 -0.078 0.000 1.177 74 Y CA -0.628 57.439 58.100 -0.054 0.000 1.305 74 Y CB -0.312 38.099 38.460 -0.082 0.000 1.047 74 Y HN 0.313 nan 8.280 nan 0.000 0.522 75 L N -1.048 120.226 121.223 0.085 0.000 2.858 75 L HA 0.264 4.604 4.340 0.000 0.000 0.251 75 L C -0.560 176.395 176.870 0.141 0.000 1.149 75 L CA 0.025 54.879 54.840 0.024 0.000 0.955 75 L CB 0.535 42.511 42.059 -0.138 0.000 1.289 75 L HN -0.140 nan 8.230 nan 0.000 0.542 76 I N 1.304 121.953 120.570 0.131 0.000 2.359 76 I HA 0.146 4.316 4.170 0.000 0.000 0.284 76 I C 0.181 176.316 176.117 0.031 0.000 1.018 76 I CA -0.585 60.771 61.300 0.094 0.000 1.173 76 I CB 1.028 39.098 38.000 0.117 0.000 1.326 76 I HN 0.069 nan 8.210 nan 0.000 0.462 77 D N 4.559 124.955 120.400 -0.007 0.000 2.403 77 D HA 0.105 4.746 4.640 0.000 0.000 0.278 77 D C 0.051 176.334 176.300 -0.029 0.000 1.230 77 D CA -0.433 53.553 54.000 -0.023 0.000 1.062 77 D CB 0.361 41.140 40.800 -0.035 0.000 1.119 77 D HN 0.447 nan 8.370 nan 0.000 0.557 78 E N -1.342 118.839 120.200 -0.032 0.000 2.042 78 E HA 0.331 4.681 4.350 0.000 0.000 0.260 78 E C -0.760 175.818 176.600 -0.037 0.000 0.975 78 E CA -0.221 56.161 56.400 -0.030 0.000 0.799 78 E CB -0.062 29.623 29.700 -0.025 0.000 1.131 78 E HN 0.529 nan 8.360 nan 0.000 0.423 79 T N 2.298 116.824 114.554 -0.046 0.000 3.997 79 T HA -0.084 4.266 4.350 0.000 0.000 0.278 79 T C 0.686 175.342 174.700 -0.073 0.000 0.984 79 T CA 0.244 62.312 62.100 -0.053 0.000 0.790 79 T CB -0.606 68.229 68.868 -0.055 0.000 1.089 79 T HN 0.437 nan 8.240 nan 0.000 0.851 80 M N 1.593 121.143 119.600 -0.083 0.000 2.435 80 M HA 0.484 4.964 4.480 0.000 0.000 0.265 80 M C 0.407 176.668 176.300 -0.065 0.000 1.104 80 M CA 0.458 55.692 55.300 -0.109 0.000 1.140 80 M CB 0.119 32.642 32.600 -0.128 0.000 1.372 80 M HN 0.182 nan 8.290 nan 0.000 0.456 81 M N 2.453 122.028 119.600 -0.042 0.000 2.226 81 M HA -0.140 4.340 4.480 0.000 0.000 0.352 81 M C 0.232 176.516 176.300 -0.027 0.000 1.226 81 M CA 1.071 56.356 55.300 -0.025 0.000 0.943 81 M CB -0.863 31.725 32.600 -0.020 0.000 1.805 81 M HN 0.386 nan 8.290 nan 0.000 0.465 82 D N 2.969 123.357 120.400 -0.019 0.000 3.038 82 D HA -0.178 4.463 4.640 0.000 0.000 0.229 82 D C -0.862 175.419 176.300 -0.032 0.000 1.182 82 D CA 1.035 55.022 54.000 -0.021 0.000 0.852 82 D CB -0.096 40.693 40.800 -0.018 0.000 0.932 82 D HN 0.621 nan 8.370 nan 0.000 0.406 83 K N 2.158 122.536 120.400 -0.037 0.000 2.565 83 K HA 0.358 4.678 4.320 0.000 0.000 0.249 83 K C -2.523 174.045 176.600 -0.053 0.000 0.958 83 K CA -1.676 54.581 56.287 -0.050 0.000 0.806 83 K CB 1.920 34.380 32.500 -0.066 0.000 1.194 83 K HN -0.033 nan 8.250 nan 0.000 0.434 84 P HA -0.161 nan 4.420 nan 0.000 0.255 84 P C -0.558 176.695 177.300 -0.078 0.000 1.141 84 P CA -0.076 62.983 63.100 -0.068 0.000 0.767 84 P CB 0.276 31.925 31.700 -0.085 0.000 0.726 85 L N 5.100 126.279 121.223 -0.074 0.000 2.416 85 L HA 0.138 4.478 4.340 0.000 0.000 0.243 85 L C 0.764 177.559 176.870 -0.125 0.000 1.373 85 L CA 0.448 55.224 54.840 -0.107 0.000 1.227 85 L CB -1.541 40.450 42.059 -0.113 0.000 1.428 85 L HN 0.431 nan 8.230 nan 0.000 0.425 86 N N -0.508 118.130 118.700 -0.104 0.000 3.343 86 N HA 0.213 4.953 4.740 0.000 0.000 0.330 86 N C 0.815 176.319 175.510 -0.009 0.000 1.560 86 N CA -0.492 52.522 53.050 -0.059 0.000 0.752 86 N CB 0.174 38.626 38.487 -0.059 0.000 1.863 86 N HN 0.060 nan 8.380 nan 0.000 0.636 87 F N 0.328 120.305 119.950 0.044 0.000 2.250 87 F HA 0.127 4.654 4.527 0.000 0.000 0.301 87 F C 2.101 178.072 175.800 0.285 0.000 1.077 87 F CA 0.551 58.642 58.000 0.151 0.000 1.348 87 F CB -0.361 38.690 39.000 0.085 0.000 1.040 87 F HN 0.256 nan 8.300 nan 0.000 0.509 88 R N 1.152 121.256 120.500 -0.660 0.000 2.237 88 R HA -0.011 4.329 4.340 0.000 0.000 0.219 88 R C 2.078 178.362 176.300 -0.027 0.000 1.080 88 R CA 1.468 57.366 56.100 -0.337 0.000 0.995 88 R CB -0.634 29.359 30.300 -0.513 0.000 0.875 88 R HN 0.476 nan 8.270 nan 0.000 0.462 89 I N 0.697 121.275 120.570 0.014 0.000 2.361 89 I HA -0.281 3.889 4.170 0.000 0.000 0.251 89 I C 2.011 178.267 176.117 0.232 0.000 1.133 89 I CA 1.268 62.613 61.300 0.074 0.000 1.413 89 I CB -0.496 37.580 38.000 0.126 0.000 1.073 89 I HN 0.113 nan 8.210 nan 0.000 0.424 90 L N 0.783 122.235 121.223 0.381 0.000 2.127 90 L HA -0.204 4.136 4.340 0.000 0.000 0.211 90 L C 2.608 179.723 176.870 0.407 0.000 1.089 90 L CA 1.477 56.646 54.840 0.550 0.000 0.757 90 L CB -0.768 41.597 42.059 0.509 0.000 0.899 90 L HN 0.249 nan 8.230 nan 0.000 0.434 91 K N 0.482 121.014 120.400 0.219 0.000 2.032 91 K HA -0.126 4.194 4.320 0.000 0.000 0.209 91 K C 1.524 178.190 176.600 0.111 0.000 1.048 91 K CA 1.679 58.056 56.287 0.149 0.000 0.927 91 K CB -0.213 32.364 32.500 0.128 0.000 0.712 91 K HN 0.342 nan 8.250 nan 0.000 0.441 92 S N 0.641 116.355 115.700 0.023 0.000 3.544 92 S HA 0.180 4.650 4.470 0.000 0.000 0.227 92 S C -0.115 174.346 174.600 -0.231 0.000 1.387 92 S CA -0.314 57.825 58.200 -0.101 0.000 1.182 92 S CB -0.733 62.359 63.200 -0.180 0.000 1.243 92 S HN 0.078 nan 8.310 nan 0.000 0.467 161 C N 2.770 122.123 119.300 0.090 0.000 2.470 161 C HA 0.934 5.394 4.460 0.000 0.000 0.350 161 C C 1.261 176.342 174.990 0.151 0.000 1.341 161 C CA 0.129 59.243 59.018 0.159 0.000 2.440 161 C CB 0.656 28.515 27.740 0.199 0.000 2.295 161 C HN 0.803 nan 8.230 nan 0.000 0.645 162 S N 0.834 116.647 115.700 0.188 0.000 2.694 162 S HA 0.733 5.203 4.470 0.000 0.000 0.278 162 S C -2.955 171.643 174.600 -0.004 0.000 1.152 162 S CA -0.921 57.289 58.200 0.016 0.000 1.010 162 S CB 0.112 63.230 63.200 -0.137 0.000 1.104 162 S HN 0.764 nan 8.310 nan 0.000 0.547 163 P HA 0.406 nan 4.420 nan 0.000 0.279 163 P C -1.434 175.726 177.300 -0.233 0.000 1.239 163 P CA -0.110 62.942 63.100 -0.079 0.000 0.789 163 P CB 0.260 31.910 31.700 -0.082 0.000 0.933 164 W N 0.288 121.581 121.300 -0.012 0.000 3.107 164 W HA 0.464 5.124 4.660 0.000 0.000 0.331 164 W C -0.291 176.221 176.519 -0.012 0.000 1.204 164 W CA -0.459 56.881 57.345 -0.009 0.000 1.184 164 W CB 1.377 30.828 29.460 -0.015 0.000 1.421 164 W HN 0.071 nan 8.180 nan 0.000 0.544 165 S N 3.179 119.026 115.700 0.246 0.000 2.422 165 S HA 0.523 4.993 4.470 0.000 0.000 0.298 165 S C -0.988 173.697 174.600 0.141 0.000 1.118 165 S CA -0.566 57.721 58.200 0.145 0.000 1.083 165 S CB 0.043 63.307 63.200 0.106 0.000 0.971 165 S HN 0.539 nan 8.310 nan 0.000 0.478 166 L N 5.840 127.109 121.223 0.077 0.000 2.257 166 L HA 0.512 4.853 4.340 0.000 0.000 0.290 166 L C -0.494 176.385 176.870 0.016 0.000 1.044 166 L CA -0.209 54.642 54.840 0.019 0.000 0.810 166 L CB 0.761 42.791 42.059 -0.049 0.000 1.193 166 L HN 0.748 nan 8.230 nan 0.000 0.425 167 Q N 5.740 125.557 119.800 0.028 0.000 2.377 167 Q HA 0.631 4.971 4.340 0.000 0.000 0.271 167 Q C -1.310 174.708 176.000 0.031 0.000 1.077 167 Q CA -0.752 55.072 55.803 0.035 0.000 0.820 167 Q CB 3.334 32.108 28.738 0.059 0.000 1.347 167 Q HN 0.610 nan 8.270 nan 0.000 0.444 168 I N 1.739 122.327 120.570 0.031 0.000 2.529 168 I HA 0.230 4.400 4.170 0.000 0.000 0.284 168 I C -0.471 175.675 176.117 0.049 0.000 1.088 168 I CA -0.387 60.937 61.300 0.040 0.000 1.062 168 I CB 1.827 39.838 38.000 0.019 0.000 1.218 168 I HN 0.661 nan 8.210 nan 0.000 0.442 169 S N 3.796 119.533 115.700 0.062 0.000 2.739 169 S HA 0.930 5.400 4.470 0.000 0.000 0.306 169 S C -1.014 173.621 174.600 0.058 0.000 1.115 169 S CA -0.471 57.764 58.200 0.059 0.000 0.985 169 S CB 2.595 65.833 63.200 0.064 0.000 1.133 169 S HN 0.688 nan 8.310 nan 0.000 0.541 170 D N -1.486 118.946 120.400 0.053 0.000 2.710 170 D HA 0.298 4.938 4.640 0.000 0.000 0.276 170 D C -1.340 174.987 176.300 0.045 0.000 1.267 170 D CA -0.777 53.252 54.000 0.048 0.000 0.772 170 D CB 0.123 40.949 40.800 0.044 0.000 1.299 170 D HN 0.426 nan 8.370 nan 0.000 0.421 171 I N 1.472 122.066 120.570 0.040 0.000 2.287 171 I HA 0.290 4.460 4.170 0.000 0.000 0.290 171 I C -2.009 174.129 176.117 0.034 0.000 1.069 171 I CA -1.794 59.529 61.300 0.038 0.000 1.237 171 I CB -0.135 37.884 38.000 0.033 0.000 1.418 171 I HN 0.333 nan 8.210 nan 0.000 0.481 172 P HA 0.093 nan 4.420 nan 0.000 0.268 172 P C 0.672 177.990 177.300 0.029 0.000 1.204 172 P CA -0.182 62.937 63.100 0.032 0.000 0.768 172 P CB 1.357 33.078 31.700 0.034 0.000 0.842 173 A N 3.724 126.559 122.820 0.025 0.000 2.070 173 A HA -0.060 4.260 4.320 0.000 0.000 0.220 173 A C 1.978 179.576 177.584 0.023 0.000 1.159 173 A CA 1.523 53.573 52.037 0.022 0.000 0.656 173 A CB -1.131 17.880 19.000 0.019 0.000 0.800 173 A HN 0.610 nan 8.150 nan 0.000 0.453 174 A N -1.071 121.764 122.820 0.025 0.000 2.250 174 A HA 0.393 4.713 4.320 0.000 0.000 0.208 174 A C 1.467 179.067 177.584 0.028 0.000 1.254 174 A CA 1.069 53.121 52.037 0.025 0.000 0.858 174 A CB -0.732 18.284 19.000 0.026 0.000 0.820 174 A HN 0.887 nan 8.150 nan 0.000 0.484 175 G N -1.514 107.303 108.800 0.029 0.000 3.531 175 G HA2 0.002 3.962 3.960 0.000 0.000 0.212 175 G HA3 0.002 3.962 3.960 0.000 0.000 0.212 175 G C 0.805 175.724 174.900 0.031 0.000 1.146 175 G CA 0.173 45.292 45.100 0.033 0.000 0.916 175 G HN 0.344 nan 8.290 nan 0.000 0.637 176 N N 1.223 119.939 118.700 0.027 0.000 2.258 176 N HA -0.107 4.633 4.740 0.000 0.000 0.187 176 N C 1.385 176.908 175.510 0.022 0.000 1.012 176 N CA 0.889 53.954 53.050 0.024 0.000 0.870 176 N CB -0.138 38.361 38.487 0.019 0.000 0.977 176 N HN 0.434 nan 8.380 nan 0.000 0.434 177 N N 0.246 118.958 118.700 0.021 0.000 2.336 177 N HA 0.029 4.769 4.740 0.000 0.000 0.189 177 N C -0.189 175.333 175.510 0.020 0.000 1.113 177 N CA -0.228 52.833 53.050 0.018 0.000 0.858 177 N CB 0.427 38.923 38.487 0.016 0.000 0.970 177 N HN 0.064 nan 8.380 nan 0.000 0.471 178 R N 0.281 120.796 120.500 0.025 0.000 2.560 178 R HA 0.091 4.431 4.340 0.000 0.000 0.270 178 R C 0.982 177.299 176.300 0.028 0.000 1.074 178 R CA -0.011 56.105 56.100 0.026 0.000 1.140 178 R CB 0.958 31.277 30.300 0.032 0.000 1.073 178 R HN 0.100 nan 8.270 nan 0.000 0.527 179 S N -1.176 114.539 115.700 0.025 0.000 2.660 179 S HA 0.138 4.608 4.470 0.000 0.000 0.227 179 S C 0.692 175.315 174.600 0.039 0.000 0.948 179 S CA -0.518 57.698 58.200 0.028 0.000 0.948 179 S CB -0.546 62.665 63.200 0.018 0.000 0.779 179 S HN 0.401 nan 8.310 nan 0.000 0.487 180 V N -2.593 117.349 119.914 0.046 0.000 3.130 180 V HA 0.772 4.892 4.120 0.000 0.000 0.310 180 V C -0.095 176.050 176.094 0.085 0.000 1.158 180 V CA -0.999 61.340 62.300 0.064 0.000 1.029 180 V CB 1.167 33.016 31.823 0.043 0.000 1.057 180 V HN 0.155 nan 8.190 nan 0.000 0.436 181 S N 2.338 118.115 115.700 0.129 0.000 2.548 181 S HA 0.625 5.095 4.470 0.000 0.000 0.277 181 S C -0.442 174.228 174.600 0.116 0.000 1.315 181 S CA -0.444 57.844 58.200 0.148 0.000 1.050 181 S CB 0.194 63.555 63.200 0.269 0.000 0.918 181 S HN 0.935 nan 8.310 nan 0.000 0.497 182 M N 4.554 124.209 119.600 0.092 0.000 2.259 182 M HA 0.390 4.870 4.480 0.000 0.000 0.304 182 M C -1.172 175.172 176.300 0.073 0.000 1.019 182 M CA -0.398 54.949 55.300 0.077 0.000 0.922 182 M CB 1.594 34.230 32.600 0.060 0.000 1.600 182 M HN 0.872 nan 8.290 nan 0.000 0.433 183 Q N 2.661 122.505 119.800 0.074 0.000 2.359 183 Q HA 0.517 4.857 4.340 0.000 0.000 0.274 183 Q C -1.592 174.444 176.000 0.059 0.000 1.074 183 Q CA -0.589 55.254 55.803 0.067 0.000 0.810 183 Q CB 2.644 31.427 28.738 0.075 0.000 1.342 183 Q HN 0.681 nan 8.270 nan 0.000 0.427 184 T N 4.062 118.647 114.554 0.053 0.000 2.799 184 T HA 0.541 4.891 4.350 0.000 0.000 0.286 184 T C -0.308 174.420 174.700 0.047 0.000 0.973 184 T CA -0.257 61.872 62.100 0.048 0.000 1.035 184 T CB 0.319 69.213 68.868 0.043 0.000 0.932 184 T HN 0.419 nan 8.240 nan 0.000 0.469 185 I N 2.584 123.182 120.570 0.046 0.000 2.418 185 I HA 0.544 4.714 4.170 0.000 0.000 0.287 185 I C 0.046 176.186 176.117 0.038 0.000 1.008 185 I CA -1.081 60.245 61.300 0.044 0.000 1.104 185 I CB 1.588 39.614 38.000 0.044 0.000 1.264 185 I HN 0.628 nan 8.210 nan 0.000 0.438 186 A N 6.123 128.964 122.820 0.033 0.000 2.274 186 A HA 0.663 4.983 4.320 0.000 0.000 0.309 186 A C -0.447 177.151 177.584 0.022 0.000 1.226 186 A CA -0.293 51.759 52.037 0.025 0.000 0.853 186 A CB 0.958 19.970 19.000 0.019 0.000 1.146 186 A HN 0.792 nan 8.150 nan 0.000 0.518 187 E N 1.200 121.413 120.200 0.022 0.000 2.367 187 E HA 0.680 5.030 4.350 0.000 0.000 0.273 187 E C -1.176 175.433 176.600 0.015 0.000 0.903 187 E CA -0.441 55.972 56.400 0.022 0.000 0.764 187 E CB 2.201 31.921 29.700 0.034 0.000 1.252 187 E HN 0.598 nan 8.360 nan 0.000 0.446 188 T N 2.219 116.781 114.554 0.013 0.000 2.843 188 T HA 0.487 4.837 4.350 0.000 0.000 0.302 188 T C -1.547 173.166 174.700 0.023 0.000 1.232 188 T CA -0.666 61.440 62.100 0.010 0.000 1.009 188 T CB 0.951 69.815 68.868 -0.006 0.000 1.254 188 T HN 0.337 nan 8.240 nan 0.000 0.504 189 I N 3.285 123.870 120.570 0.025 0.000 2.412 189 I HA 0.482 4.652 4.170 0.000 0.000 0.296 189 I C -0.059 176.082 176.117 0.041 0.000 0.987 189 I CA -0.994 60.331 61.300 0.040 0.000 1.180 189 I CB 1.560 39.580 38.000 0.033 0.000 1.340 189 I HN 0.630 nan 8.210 nan 0.000 0.455 190 I N 6.504 127.119 120.570 0.074 0.000 2.312 190 I HA 0.230 4.400 4.170 0.000 0.000 0.290 190 I C 0.955 177.123 176.117 0.084 0.000 1.008 190 I CA -0.258 61.089 61.300 0.078 0.000 1.226 190 I CB 1.432 39.504 38.000 0.119 0.000 1.371 190 I HN 0.487 nan 8.210 nan 0.000 0.468 191 L N 4.761 126.014 121.223 0.051 0.000 2.298 191 L HA 0.142 4.482 4.340 0.000 0.000 0.209 191 L C 0.760 177.656 176.870 0.043 0.000 1.084 191 L CA 0.399 55.262 54.840 0.038 0.000 0.816 191 L CB -0.037 42.034 42.059 0.021 0.000 0.967 191 L HN 0.804 nan 8.230 nan 0.000 0.460 192 S N -1.620 114.108 115.700 0.046 0.000 2.669 192 S HA 0.582 5.053 4.470 0.000 0.000 0.266 192 S C -0.794 173.826 174.600 0.034 0.000 1.149 192 S CA -0.286 57.941 58.200 0.045 0.000 0.842 192 S CB 1.589 64.806 63.200 0.029 0.000 1.160 192 S HN 0.099 nan 8.310 nan 0.000 0.487 193 S N -0.131 115.587 115.700 0.030 0.000 2.625 193 S HA 0.987 5.458 4.470 0.000 0.000 0.271 193 S C -0.647 173.961 174.600 0.014 0.000 1.161 193 S CA -0.402 57.807 58.200 0.015 0.000 0.820 193 S CB 0.932 64.139 63.200 0.012 0.000 1.137 193 S HN 2.433 nan 8.310 nan 0.000 0.470 194 A N -0.331 122.492 122.820 0.006 0.000 2.599 194 A HA 1.021 5.341 4.320 0.000 0.000 0.290 194 A C 0.312 177.898 177.584 0.003 0.000 1.101 194 A CA -0.027 52.014 52.037 0.007 0.000 0.674 194 A CB 0.400 19.404 19.000 0.006 0.000 1.277 194 A HN 2.854 nan 8.150 nan 0.000 0.419 195 G N -0.112 108.690 108.800 0.004 0.000 2.472 195 G HA2 -0.055 3.905 3.960 0.000 0.000 0.205 195 G HA3 -0.055 3.905 3.960 0.000 0.000 0.205 195 G C 0.293 175.196 174.900 0.005 0.000 1.270 195 G CA 0.367 45.469 45.100 0.003 0.000 0.974 195 G HN 0.922 nan 8.290 nan 0.000 0.542 196 K N 0.185 120.587 120.400 0.004 0.000 2.168 196 K HA 0.122 4.443 4.320 0.000 0.000 0.201 196 K C 1.270 177.874 176.600 0.006 0.000 1.049 196 K CA 0.949 57.239 56.287 0.006 0.000 0.974 196 K CB 0.035 32.538 32.500 0.006 0.000 0.792 196 K HN 0.403 nan 8.250 nan 0.000 0.463 197 N N 1.668 120.369 118.700 0.002 0.000 3.091 197 N HA -0.005 4.735 4.740 0.000 0.000 0.301 197 N C 0.490 175.996 175.510 -0.007 0.000 1.325 197 N CA -0.269 52.780 53.050 -0.000 0.000 1.143 197 N CB 0.515 39.000 38.487 -0.004 0.000 1.450 197 N HN 0.141 nan 8.380 nan 0.000 0.542 198 S N -0.786 114.915 115.700 0.001 0.000 2.461 198 S HA -0.097 4.373 4.470 0.000 0.000 0.228 198 S C 1.196 175.799 174.600 0.004 0.000 1.005 198 S CA -0.334 57.868 58.200 0.003 0.000 0.942 198 S CB -0.142 63.066 63.200 0.014 0.000 0.776 198 S HN 0.364 nan 8.310 nan 0.000 0.514 199 S N 1.208 116.913 115.700 0.008 0.000 2.563 199 S HA 0.185 4.655 4.470 0.000 0.000 0.284 199 S C 1.121 175.700 174.600 -0.034 0.000 1.331 199 S CA -0.164 58.044 58.200 0.014 0.000 1.047 199 S CB 1.139 64.355 63.200 0.026 0.000 0.859 199 S HN 0.429 nan 8.310 nan 0.000 0.514 200 V N 3.037 122.921 119.914 -0.050 0.000 2.469 200 V HA -0.119 4.001 4.120 0.000 0.000 0.251 200 V C 2.470 178.389 176.094 -0.292 0.000 1.064 200 V CA 2.624 64.797 62.300 -0.211 0.000 1.066 200 V CB -0.850 30.768 31.823 -0.343 0.000 0.667 200 V HN 1.070 nan 8.190 nan 0.000 0.461 201 S N -0.619 115.022 115.700 -0.099 0.000 2.368 201 S HA -0.155 4.315 4.470 0.000 0.000 0.224 201 S C 2.164 176.735 174.600 -0.049 0.000 1.029 201 S CA 1.848 60.054 58.200 0.011 0.000 0.988 201 S CB -0.307 63.028 63.200 0.225 0.000 0.838 201 S HN 0.784 nan 8.310 nan 0.000 0.462 202 S N 1.788 117.469 115.700 -0.031 0.000 2.359 202 S HA -0.045 4.426 4.470 0.000 0.000 0.224 202 S C 1.795 176.351 174.600 -0.072 0.000 1.035 202 S CA 1.368 59.555 58.200 -0.023 0.000 1.018 202 S CB -0.573 62.620 63.200 -0.012 0.000 0.876 202 S HN 0.430 nan 8.310 nan 0.000 0.448 203 L N 0.773 121.920 121.223 -0.128 0.000 2.079 203 L HA -0.145 4.195 4.340 0.000 0.000 0.210 203 L C 2.535 179.273 176.870 -0.220 0.000 1.081 203 L CA 0.914 55.658 54.840 -0.160 0.000 0.752 203 L CB -0.505 41.443 42.059 -0.185 0.000 0.896 203 L HN 0.315 nan 8.230 nan 0.000 0.433 204 M N -0.823 118.563 119.600 -0.356 0.000 2.254 204 M HA -0.133 4.347 4.480 0.000 0.000 0.265 204 M C 1.909 178.145 176.300 -0.107 0.000 1.066 204 M CA 1.539 56.586 55.300 -0.422 0.000 1.123 204 M CB -1.420 30.568 32.600 -1.020 0.000 1.388 204 M HN 0.339 nan 8.290 nan 0.000 0.425 205 N N 0.065 118.749 118.700 -0.028 0.000 2.188 205 N HA -0.096 4.644 4.740 0.000 0.000 0.184 205 N C 1.858 177.402 175.510 0.055 0.000 1.018 205 N CA 1.012 54.115 53.050 0.087 0.000 0.858 205 N CB -0.283 38.262 38.487 0.097 0.000 0.989 205 N HN 0.441 nan 8.380 nan 0.000 0.426 206 G N 1.490 110.289 108.800 -0.003 0.000 2.442 206 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 206 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 206 G C 1.366 176.258 174.900 -0.014 0.000 1.141 206 G CA 0.511 45.603 45.100 -0.014 0.000 0.763 206 G HN 0.183 nan 8.290 nan 0.000 0.554 207 L N 0.276 121.489 121.223 -0.017 0.000 2.478 207 L HA 0.227 4.567 4.340 0.000 0.000 0.223 207 L C 1.796 178.749 176.870 0.138 0.000 1.140 207 L CA 0.469 55.316 54.840 0.011 0.000 0.842 207 L CB -0.207 41.802 42.059 -0.083 0.000 0.953 207 L HN 0.401 nan 8.230 nan 0.000 0.452 208 G N -0.815 108.071 108.800 0.144 0.000 2.270 208 G HA2 -0.263 3.697 3.960 0.000 0.000 0.224 208 G HA3 -0.263 3.697 3.960 0.000 0.000 0.224 208 G C -0.554 174.474 174.900 0.213 0.000 1.079 208 G CA -0.563 44.607 45.100 0.117 0.000 0.807 208 G HN 0.173 nan 8.290 nan 0.000 0.492 209 Y N -1.556 118.797 120.300 0.088 0.000 2.576 209 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 209 Y C 0.436 176.497 175.900 0.268 0.000 1.018 209 Y CA -0.742 57.453 58.100 0.158 0.000 1.050 209 Y CB 2.469 40.995 38.460 0.110 0.000 1.280 209 Y HN 0.684 nan 8.280 nan 0.000 0.474 210 V N -0.653 119.531 119.914 0.450 0.000 2.962 210 V HA 0.536 4.656 4.120 0.000 0.000 0.313 210 V C -0.744 175.599 176.094 0.414 0.000 1.099 210 V CA -1.445 61.135 62.300 0.466 0.000 0.971 210 V CB 1.848 33.821 31.823 0.250 0.000 1.028 210 V HN 0.650 nan 8.190 nan 0.000 0.430 211 F N 2.221 122.202 119.950 0.052 0.000 2.623 211 F HA 0.271 4.798 4.527 0.000 0.000 0.383 211 F C 1.074 176.672 175.800 -0.336 0.000 1.077 211 F CA 1.259 58.865 58.000 -0.656 0.000 1.268 211 F CB 0.746 39.327 39.000 -0.699 0.000 1.053 211 F HN 1.013 nan 8.300 nan 0.000 0.571 212 E N 4.918 124.452 120.200 -1.110 0.000 2.870 212 E HA 0.121 4.471 4.350 0.000 0.000 0.185 212 E C -0.749 175.367 176.600 -0.806 0.000 1.084 212 E CA -0.239 55.777 56.400 -0.640 0.000 1.246 212 E CB 0.188 29.657 29.700 -0.385 0.000 1.382 212 E HN 0.451 nan 8.360 nan 0.000 0.492 213 F N 1.346 120.612 119.950 -1.140 0.000 2.613 213 F HA 0.531 5.058 4.527 0.000 0.000 0.342 213 F C -1.245 174.144 175.800 -0.684 0.000 1.066 213 F CA -0.701 56.836 58.000 -0.772 0.000 1.002 213 F CB 1.992 40.591 39.000 -0.668 0.000 1.319 213 F HN 0.115 nan 8.300 nan 0.000 0.495 214 Q N 2.925 122.023 119.800 -1.170 0.000 2.378 214 Q HA 0.433 4.773 4.340 0.000 0.000 0.262 214 Q C -2.297 173.238 176.000 -0.775 0.000 0.978 214 Q CA -0.656 54.711 55.803 -0.726 0.000 0.918 214 Q CB 2.326 30.982 28.738 -0.136 0.000 1.415 214 Q HN 0.705 nan 8.270 nan 0.000 0.409 215 Y N 1.441 121.442 120.300 -0.498 0.000 2.638 215 Y HA 0.836 5.386 4.550 0.000 0.000 0.335 215 Y C -2.333 173.533 175.900 -0.056 0.000 1.155 215 Y CA -1.298 56.642 58.100 -0.268 0.000 1.046 215 Y CB 1.288 39.614 38.460 -0.225 0.000 1.303 215 Y HN 0.600 nan 8.280 nan 0.000 0.460 216 L N 2.368 123.743 121.223 0.253 0.000 2.381 216 L HA 0.902 5.242 4.340 0.000 0.000 0.268 216 L C -0.751 176.311 176.870 0.319 0.000 0.997 216 L CA -0.142 54.804 54.840 0.176 0.000 0.818 216 L CB 2.455 44.555 42.059 0.069 0.000 1.310 216 L HN 1.054 nan 8.230 nan 0.000 0.416 217 T N 2.621 117.305 114.554 0.217 0.000 2.876 217 T HA 0.790 5.140 4.350 0.000 0.000 0.289 217 T C -0.633 174.077 174.700 0.015 0.000 1.014 217 T CA -0.518 61.698 62.100 0.192 0.000 0.986 217 T CB 1.090 70.104 68.868 0.244 0.000 1.021 217 T HN 0.536 nan 8.240 nan 0.000 0.458 218 I N 2.042 122.614 120.570 0.004 0.000 2.512 218 I HA 0.713 4.883 4.170 0.000 0.000 0.287 218 I C 0.459 176.515 176.117 -0.100 0.000 1.069 218 I CA -0.749 60.474 61.300 -0.127 0.000 1.056 218 I CB 1.859 39.807 38.000 -0.086 0.000 1.229 218 I HN 1.068 nan 8.210 nan 0.000 0.429 219 G N 4.614 113.196 108.800 -0.364 0.000 2.706 219 G HA2 0.741 4.701 3.960 0.000 0.000 0.307 219 G HA3 0.741 4.701 3.960 0.000 0.000 0.307 219 G C -1.408 173.531 174.900 0.065 0.000 1.307 219 G CA -0.507 44.569 45.100 -0.041 0.000 0.790 219 G HN 0.529 nan 8.290 nan 0.000 0.503 220 V N -1.828 118.302 119.914 0.359 0.000 2.823 220 V HA 0.915 5.035 4.120 0.000 0.000 0.312 220 V C -0.745 175.555 176.094 0.344 0.000 1.072 220 V CA -1.130 61.360 62.300 0.316 0.000 0.937 220 V CB 1.343 33.256 31.823 0.151 0.000 1.013 220 V HN 1.121 nan 8.190 nan 0.000 0.430 221 K N 2.254 122.707 120.400 0.088 0.000 2.328 221 K HA 0.850 5.170 4.320 0.000 0.000 0.246 221 K C -1.732 174.641 176.600 -0.378 0.000 0.955 221 K CA -0.570 55.659 56.287 -0.097 0.000 0.817 221 K CB 2.305 34.596 32.500 -0.348 0.000 1.208 221 K HN 0.483 nan 8.250 nan 0.000 0.432 222 F N 1.030 120.791 119.950 -0.315 0.000 2.540 222 F HA 0.443 4.970 4.527 0.000 0.000 0.317 222 F C -0.876 174.695 175.800 -0.382 0.000 1.104 222 F CA -0.930 56.899 58.000 -0.285 0.000 0.913 222 F CB 1.375 40.271 39.000 -0.172 0.000 1.170 222 F HN 0.366 nan 8.300 nan 0.000 0.450 223 F N 4.019 124.014 119.950 0.075 0.000 2.405 223 F HA 0.557 5.084 4.527 0.000 0.000 0.355 223 F C 0.272 176.074 175.800 0.004 0.000 1.121 223 F CA -0.480 57.519 58.000 -0.002 0.000 1.112 223 F CB 0.919 39.901 39.000 -0.030 0.000 1.126 223 F HN 0.291 nan 8.300 nan 0.000 0.481 224 M N 2.033 121.723 119.600 0.149 0.000 2.826 224 M HA 0.439 4.919 4.480 0.000 0.000 0.288 224 M C -0.090 176.219 176.300 0.015 0.000 1.141 224 M CA -1.352 53.983 55.300 0.058 0.000 0.816 224 M CB 1.251 33.856 32.600 0.008 0.000 1.704 224 M HN 0.187 nan 8.290 nan 0.000 0.497 225 K N 0.527 120.899 120.400 -0.047 0.000 2.202 225 K HA 0.205 4.525 4.320 0.000 0.000 0.264 225 K C -0.503 176.002 176.600 -0.160 0.000 1.010 225 K CA 0.214 56.368 56.287 -0.222 0.000 0.940 225 K CB 0.073 32.325 32.500 -0.413 0.000 0.983 225 K HN 0.726 nan 8.250 nan 0.000 0.475 226 H N -0.535 118.557 119.070 0.036 0.000 2.886 226 H HA -0.167 4.389 4.556 0.000 0.000 0.294 226 H C 0.851 176.200 175.328 0.034 0.000 1.246 226 H CA 0.534 56.617 56.048 0.058 0.000 1.142 226 H CB -1.800 28.002 29.762 0.067 0.000 1.358 226 H HN 1.051 nan 8.280 nan 0.000 0.406 227 G N -0.693 108.149 108.800 0.070 0.000 2.175 227 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 227 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 227 G C 0.272 175.176 174.900 0.006 0.000 0.979 227 G CA 0.207 45.337 45.100 0.050 0.000 0.663 227 G HN 0.584 nan 8.290 nan 0.000 0.533 228 L N 0.978 122.203 121.223 0.003 0.000 2.410 228 L HA 0.666 5.006 4.340 0.000 0.000 0.273 228 L C 0.330 177.116 176.870 -0.140 0.000 1.144 228 L CA -0.142 54.647 54.840 -0.084 0.000 0.863 228 L CB 0.476 42.512 42.059 -0.039 0.000 1.140 228 L HN 0.183 nan 8.230 nan 0.000 0.463 229 I N 5.812 126.156 120.570 -0.377 0.000 2.433 229 I HA 0.297 4.467 4.170 0.000 0.000 0.292 229 I C -1.042 174.841 176.117 -0.391 0.000 1.001 229 I CA -0.767 60.262 61.300 -0.452 0.000 1.119 229 I CB 1.811 39.372 38.000 -0.732 0.000 1.289 229 I HN 0.403 nan 8.210 nan 0.000 0.438 230 L N 6.509 127.620 121.223 -0.187 0.000 2.305 230 L HA 0.420 4.761 4.340 0.000 0.000 0.284 230 L C -0.430 176.482 176.870 0.071 0.000 1.013 230 L CA -0.134 54.673 54.840 -0.055 0.000 0.819 230 L CB 1.377 43.402 42.059 -0.057 0.000 1.227 230 L HN 0.500 nan 8.230 nan 0.000 0.417 231 E N 3.904 124.181 120.200 0.129 0.000 2.165 231 E HA 0.442 4.792 4.350 0.000 0.000 0.266 231 E C -1.317 175.455 176.600 0.287 0.000 0.889 231 E CA -0.867 55.686 56.400 0.255 0.000 0.756 231 E CB 2.477 32.357 29.700 0.300 0.000 1.131 231 E HN 0.195 nan 8.360 nan 0.000 0.411 232 L N 4.579 126.014 121.223 0.353 0.000 2.294 232 L HA 0.257 4.597 4.340 0.000 0.000 0.283 232 L C -0.667 176.475 176.870 0.453 0.000 1.015 232 L CA 0.091 55.136 54.840 0.341 0.000 0.831 232 L CB 0.682 42.907 42.059 0.276 0.000 1.217 232 L HN 0.568 nan 8.230 nan 0.000 0.420 233 Q N 3.549 123.619 119.800 0.451 0.000 2.626 233 Q HA 0.629 4.969 4.340 0.000 0.000 0.300 233 Q C -1.534 174.554 176.000 0.147 0.000 0.988 233 Q CA -1.175 54.835 55.803 0.345 0.000 0.761 233 Q CB 2.389 31.278 28.738 0.251 0.000 1.494 233 Q HN 0.416 nan 8.270 nan 0.000 0.439 234 K N 0.678 121.033 120.400 -0.076 0.000 2.318 234 K HA 0.666 4.986 4.320 0.000 0.000 0.249 234 K C -1.071 175.271 176.600 -0.429 0.000 0.942 234 K CA -0.617 55.392 56.287 -0.463 0.000 0.808 234 K CB 2.055 34.079 32.500 -0.793 0.000 1.189 234 K HN 0.502 nan 8.250 nan 0.000 0.428 235 I N 1.271 121.500 120.570 -0.568 0.000 2.545 235 I HA 0.421 4.591 4.170 0.000 0.000 0.292 235 I C -0.931 174.937 176.117 -0.415 0.000 1.040 235 I CA -0.798 60.333 61.300 -0.282 0.000 1.068 235 I CB 1.618 39.534 38.000 -0.141 0.000 1.251 235 I HN 0.373 nan 8.210 nan 0.000 0.424 236 W N 5.259 126.558 121.300 -0.002 0.000 2.683 236 W HA 0.374 5.034 4.660 0.000 0.000 0.329 236 W C -0.781 175.770 176.519 0.054 0.000 1.037 236 W CA -0.590 56.758 57.345 0.005 0.000 1.232 236 W CB 2.122 31.558 29.460 -0.039 0.000 1.390 236 W HN 0.478 nan 8.180 nan 0.000 0.465 237 Q N 2.274 122.227 119.800 0.256 0.000 2.278 237 Q HA 0.558 4.899 4.340 0.000 0.000 0.257 237 Q C -0.334 175.752 176.000 0.144 0.000 0.928 237 Q CA -0.534 55.377 55.803 0.181 0.000 0.932 237 Q CB 1.792 30.748 28.738 0.364 0.000 1.221 237 Q HN 0.417 nan 8.270 nan 0.000 0.434 238 I N 3.522 124.119 120.570 0.044 0.000 2.322 238 I HA 0.111 4.281 4.170 0.000 0.000 0.292 238 I C 0.321 176.481 176.117 0.072 0.000 1.060 238 I CA -0.274 61.058 61.300 0.053 0.000 1.309 238 I CB 0.345 38.354 38.000 0.015 0.000 1.415 238 I HN 0.595 nan 8.210 nan 0.000 0.492 239 E N 5.540 125.796 120.200 0.093 0.000 2.254 239 E HA 0.233 4.583 4.350 0.000 0.000 0.258 239 E C 0.439 177.071 176.600 0.054 0.000 1.033 239 E CA -0.538 55.923 56.400 0.102 0.000 0.893 239 E CB 1.023 30.790 29.700 0.112 0.000 1.204 239 E HN 0.479 nan 8.360 nan 0.000 0.425 240 E N 0.221 120.448 120.200 0.044 0.000 2.204 240 E HA -0.105 4.245 4.350 0.000 0.000 0.194 240 E C 1.382 177.989 176.600 0.012 0.000 0.989 240 E CA 1.025 57.430 56.400 0.008 0.000 0.824 240 E CB 0.096 29.798 29.700 0.003 0.000 0.756 240 E HN 0.483 nan 8.360 nan 0.000 0.477 241 A N 0.734 123.571 122.820 0.029 0.000 2.147 241 A HA 0.378 4.698 4.320 0.000 0.000 0.211 241 A C 0.936 178.539 177.584 0.030 0.000 1.160 241 A CA 0.859 52.911 52.037 0.026 0.000 0.781 241 A CB 0.608 19.626 19.000 0.031 0.000 0.842 241 A HN 0.264 nan 8.150 nan 0.000 0.475 242 G N -0.884 107.941 108.800 0.042 0.000 2.321 242 G HA2 0.338 4.298 3.960 0.000 0.000 0.298 242 G HA3 0.338 4.298 3.960 0.000 0.000 0.298 242 G C -2.103 172.841 174.900 0.074 0.000 1.385 242 G CA -0.928 44.200 45.100 0.047 0.000 0.856 242 G HN 0.068 nan 8.290 nan 0.000 0.584 243 N N 0.803 119.553 118.700 0.085 0.000 2.422 243 N HA 0.555 5.295 4.740 0.000 0.000 0.266 243 N C -0.251 175.394 175.510 0.225 0.000 1.007 243 N CA -0.209 52.928 53.050 0.144 0.000 0.941 243 N CB 1.640 40.182 38.487 0.091 0.000 1.115 243 N HN 0.776 nan 8.380 nan 0.000 0.492 244 S N 0.595 116.437 115.700 0.237 0.000 2.530 244 S HA 0.188 4.659 4.470 0.000 0.000 0.322 244 S C -0.154 174.523 174.600 0.128 0.000 1.085 244 S CA -0.992 57.321 58.200 0.188 0.000 1.096 244 S CB 1.780 65.049 63.200 0.115 0.000 0.988 244 S HN 0.534 nan 8.310 nan 0.000 0.466 245 Q N 3.557 123.352 119.800 -0.007 0.000 2.325 245 Q HA 0.218 4.558 4.340 0.000 0.000 0.256 245 Q C 0.498 176.303 176.000 -0.325 0.000 1.142 245 Q CA -0.203 55.285 55.803 -0.524 0.000 0.902 245 Q CB -0.031 28.227 28.738 -0.799 0.000 1.350 245 Q HN 0.867 nan 8.270 nan 0.000 0.449 246 I N 2.510 122.929 120.570 -0.252 0.000 2.530 246 I HA -0.259 3.912 4.170 0.000 0.000 0.257 246 I C 1.771 177.767 176.117 -0.202 0.000 1.179 246 I CA 1.509 62.713 61.300 -0.161 0.000 1.440 246 I CB -0.197 37.737 38.000 -0.109 0.000 1.087 246 I HN 0.652 nan 8.210 nan 0.000 0.440 247 T N -2.301 112.056 114.554 -0.328 0.000 3.122 247 T HA 0.134 4.484 4.350 0.000 0.000 0.250 247 T C 0.792 175.308 174.700 -0.306 0.000 1.067 247 T CA -0.130 61.788 62.100 -0.304 0.000 0.966 247 T CB -0.588 68.050 68.868 -0.382 0.000 1.002 247 T HN 0.313 nan 8.240 nan 0.000 0.542 248 S N 0.988 116.518 115.700 -0.283 0.000 2.810 248 S HA 0.329 4.800 4.470 0.000 0.000 0.329 248 S C 1.688 176.208 174.600 -0.133 0.000 1.231 248 S CA 0.116 58.197 58.200 -0.199 0.000 1.042 248 S CB -0.350 62.780 63.200 -0.117 0.000 0.756 248 S HN 1.395 nan 8.310 nan 0.000 0.504 249 G N 2.239 110.966 108.800 -0.122 0.000 2.279 249 G HA2 0.121 4.082 3.960 0.000 0.000 0.223 249 G HA3 0.121 4.082 3.960 0.000 0.000 0.223 249 G C 0.436 175.308 174.900 -0.047 0.000 1.015 249 G CA -0.045 45.021 45.100 -0.057 0.000 0.621 249 G HN 1.832 nan 8.290 nan 0.000 0.506 250 G N -1.173 107.553 108.800 -0.124 0.000 2.731 250 G HA2 0.683 4.643 3.960 0.000 0.000 0.309 250 G HA3 0.683 4.643 3.960 0.000 0.000 0.309 250 G C -1.618 173.142 174.900 -0.234 0.000 1.273 250 G CA -0.601 44.477 45.100 -0.037 0.000 0.798 250 G HN 0.587 nan 8.290 nan 0.000 0.509 251 F N -0.418 119.533 119.950 0.001 0.000 2.532 251 F HA 0.634 5.162 4.527 0.000 0.000 0.321 251 F C -0.128 175.674 175.800 0.003 0.000 1.089 251 F CA -0.773 57.232 58.000 0.008 0.000 0.926 251 F CB 2.302 41.364 39.000 0.103 0.000 1.168 251 F HN 0.368 nan 8.300 nan 0.000 0.459 252 L N 4.329 125.649 121.223 0.162 0.000 2.292 252 L HA 0.594 4.934 4.340 0.000 0.000 0.284 252 L C -1.213 175.752 176.870 0.158 0.000 1.065 252 L CA -0.504 54.383 54.840 0.079 0.000 0.806 252 L CB 0.878 42.967 42.059 0.050 0.000 1.175 252 L HN 0.558 nan 8.230 nan 0.000 0.431 253 L N 5.811 127.094 121.223 0.100 0.000 2.287 253 L HA 0.521 4.861 4.340 0.000 0.000 0.287 253 L C -0.694 176.213 176.870 0.061 0.000 1.022 253 L CA -0.080 54.819 54.840 0.098 0.000 0.814 253 L CB 0.877 42.965 42.059 0.049 0.000 1.217 253 L HN 0.762 nan 8.230 nan 0.000 0.420 254 K N 4.571 124.995 120.400 0.040 0.000 2.358 254 K HA 0.839 5.159 4.320 0.000 0.000 0.260 254 K C -1.452 175.097 176.600 -0.084 0.000 0.956 254 K CA -0.555 55.639 56.287 -0.156 0.000 0.834 254 K CB 1.483 33.953 32.500 -0.050 0.000 1.102 254 K HN 0.769 nan 8.250 nan 0.000 0.431 255 A N 4.395 127.099 122.820 -0.194 0.000 2.318 255 A HA 0.611 4.931 4.320 0.000 0.000 0.317 255 A C -1.557 175.988 177.584 -0.065 0.000 1.159 255 A CA -0.623 51.343 52.037 -0.119 0.000 0.799 255 A CB 0.243 19.170 19.000 -0.121 0.000 1.194 255 A HN 0.793 nan 8.150 nan 0.000 0.479 256 Y N -0.220 119.999 120.300 -0.135 0.000 2.670 256 Y HA 0.846 5.396 4.550 0.000 0.000 0.334 256 Y C -1.403 174.476 175.900 -0.034 0.000 1.185 256 Y CA -1.732 56.309 58.100 -0.098 0.000 1.053 256 Y CB 1.202 39.603 38.460 -0.099 0.000 1.298 256 Y HN 0.461 nan 8.280 nan 0.000 0.459 257 I N 2.014 122.654 120.570 0.116 0.000 2.610 257 I HA 0.296 4.467 4.170 0.000 0.000 0.289 257 I C -1.390 174.842 176.117 0.191 0.000 1.163 257 I CA -0.733 60.604 61.300 0.062 0.000 1.044 257 I CB 2.267 40.281 38.000 0.023 0.000 1.251 257 I HN 0.693 nan 8.210 nan 0.000 0.424 258 N N 4.384 123.203 118.700 0.198 0.000 2.479 258 N HA 0.653 5.393 4.740 0.000 0.000 0.285 258 N C -1.230 174.350 175.510 0.116 0.000 1.075 258 N CA -0.416 52.739 53.050 0.174 0.000 0.967 258 N CB 2.584 41.181 38.487 0.184 0.000 1.137 258 N HN 0.243 nan 8.380 nan 0.000 0.472 259 V N 1.003 120.976 119.914 0.098 0.000 3.120 259 V HA 0.513 4.633 4.120 0.000 0.000 0.303 259 V C -1.196 174.940 176.094 0.070 0.000 1.238 259 V CA -0.340 62.010 62.300 0.083 0.000 1.008 259 V CB 2.391 34.266 31.823 0.087 0.000 1.064 259 V HN 0.627 nan 8.190 nan 0.000 0.434 260 S N 2.904 118.641 115.700 0.061 0.000 2.600 260 S HA 0.777 5.248 4.470 0.000 0.000 0.300 260 S C -0.881 173.747 174.600 0.047 0.000 1.087 260 S CA -0.792 57.438 58.200 0.050 0.000 0.965 260 S CB 1.686 64.912 63.200 0.043 0.000 1.089 260 S HN 0.819 nan 8.310 nan 0.000 0.496 261 R N 0.854 121.378 120.500 0.040 0.000 2.643 261 R HA 0.641 4.981 4.340 0.000 0.000 0.270 261 R C 0.837 177.155 176.300 0.029 0.000 1.061 261 R CA -0.000 56.121 56.100 0.035 0.000 1.107 261 R CB -0.144 30.175 30.300 0.031 0.000 0.999 261 R HN 0.751 nan 8.270 nan 0.000 0.460 262 G N -0.505 108.310 108.800 0.026 0.000 3.003 262 G HA2 0.179 4.139 3.960 0.000 0.000 0.243 262 G HA3 0.179 4.139 3.960 0.000 0.000 0.243 262 G C 0.166 175.074 174.900 0.013 0.000 1.176 262 G CA -0.299 44.812 45.100 0.019 0.000 0.812 262 G HN 0.425 nan 8.290 nan 0.000 0.584 263 T N 0.461 115.020 114.554 0.008 0.000 2.770 263 T HA 0.028 4.378 4.350 0.000 0.000 0.263 263 T C 0.739 175.440 174.700 0.001 0.000 1.039 263 T CA 1.319 63.421 62.100 0.003 0.000 1.142 263 T CB -0.207 68.660 68.868 -0.001 0.000 0.868 263 T HN 0.395 nan 8.240 nan 0.000 0.435 264 D N 1.811 122.210 120.400 -0.002 0.000 2.371 264 D HA 0.040 4.680 4.640 0.000 0.000 0.256 264 D C 1.390 177.694 176.300 0.007 0.000 1.193 264 D CA -0.482 53.514 54.000 -0.005 0.000 0.881 264 D CB 0.492 41.279 40.800 -0.021 0.000 1.143 264 D HN 0.409 nan 8.370 nan 0.000 0.473 265 I N 0.426 121.001 120.570 0.009 0.000 2.916 265 I HA -0.042 4.128 4.170 0.000 0.000 0.267 265 I C 0.866 176.998 176.117 0.025 0.000 1.263 265 I CA 0.718 62.028 61.300 0.016 0.000 1.471 265 I CB 0.106 38.114 38.000 0.014 0.000 1.089 265 I HN 0.102 nan 8.210 nan 0.000 0.468 266 D N 1.389 121.804 120.400 0.025 0.000 2.339 266 D HA 0.003 4.643 4.640 0.000 0.000 0.217 266 D C 1.984 178.330 176.300 0.076 0.000 1.050 266 D CA 0.098 54.124 54.000 0.044 0.000 0.856 266 D CB 0.097 40.919 40.800 0.035 0.000 0.922 266 D HN 0.403 nan 8.370 nan 0.000 0.518 267 R N 0.628 121.166 120.500 0.063 0.000 2.094 267 R HA -0.160 4.180 4.340 0.000 0.000 0.239 267 R C 2.008 178.384 176.300 0.126 0.000 1.137 267 R CA 1.142 57.299 56.100 0.095 0.000 0.943 267 R CB -0.021 30.317 30.300 0.063 0.000 0.850 267 R HN 0.103 nan 8.270 nan 0.000 0.433 268 I N 1.534 122.155 120.570 0.084 0.000 2.286 268 I HA -0.255 3.915 4.170 0.000 0.000 0.248 268 I C 1.741 177.896 176.117 0.063 0.000 1.115 268 I CA 1.301 62.643 61.300 0.070 0.000 1.392 268 I CB -1.519 36.512 38.000 0.052 0.000 1.065 268 I HN 0.237 nan 8.210 nan 0.000 0.418 269 N N 0.708 119.449 118.700 0.068 0.000 2.084 269 N HA -0.244 4.496 4.740 0.000 0.000 0.190 269 N C 1.952 177.492 175.510 0.049 0.000 1.030 269 N CA 1.208 54.289 53.050 0.052 0.000 0.849 269 N CB -0.841 37.679 38.487 0.056 0.000 1.012 269 N HN 0.397 nan 8.380 nan 0.000 0.423 270 Y N 2.128 122.420 120.300 -0.014 0.000 2.207 270 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 270 Y C 2.180 178.057 175.900 -0.038 0.000 1.156 270 Y CA 1.623 59.703 58.100 -0.032 0.000 1.182 270 Y CB -0.650 37.790 38.460 -0.033 0.000 0.979 270 Y HN -0.001 nan 8.280 nan 0.000 0.521 271 T N 0.063 114.560 114.554 -0.095 0.000 2.821 271 T HA -0.206 4.144 4.350 0.000 0.000 0.267 271 T C 1.721 176.330 174.700 -0.151 0.000 1.046 271 T CA 1.547 63.564 62.100 -0.138 0.000 1.139 271 T CB -0.281 68.596 68.868 0.014 0.000 0.871 271 T HN 0.524 nan 8.240 nan 0.000 0.454 272 E N 0.500 120.646 120.200 -0.090 0.000 2.110 272 E HA -0.152 4.198 4.350 0.000 0.000 0.193 272 E C 2.080 178.611 176.600 -0.114 0.000 0.988 272 E CA 1.257 57.616 56.400 -0.067 0.000 0.804 272 E CB -0.072 29.612 29.700 -0.027 0.000 0.745 272 E HN 0.337 nan 8.360 nan 0.000 0.458 273 T N 0.260 114.711 114.554 -0.171 0.000 2.788 273 T HA -0.123 4.228 4.350 0.000 0.000 0.268 273 T C 1.822 176.369 174.700 -0.254 0.000 1.044 273 T CA 1.162 63.143 62.100 -0.198 0.000 1.139 273 T CB -0.075 68.664 68.868 -0.216 0.000 0.867 273 T HN 0.030 nan 8.240 nan 0.000 0.454 274 V N 1.456 121.148 119.914 -0.370 0.000 2.307 274 V HA -0.098 4.022 4.120 0.000 0.000 0.245 274 V C 2.484 178.483 176.094 -0.160 0.000 1.045 274 V CA 1.116 63.228 62.300 -0.314 0.000 1.024 274 V CB -0.577 31.036 31.823 -0.349 0.000 0.651 274 V HN 0.333 nan 8.190 nan 0.000 0.449 275 L N -0.612 120.533 121.223 -0.129 0.000 2.043 275 L HA -0.180 4.160 4.340 0.000 0.000 0.212 275 L C 2.378 179.211 176.870 -0.061 0.000 1.075 275 L CA 2.123 56.916 54.840 -0.078 0.000 0.752 275 L CB -1.061 40.965 42.059 -0.056 0.000 0.891 275 L HN 0.288 nan 8.230 nan 0.000 0.432 276 M N -1.106 118.455 119.600 -0.065 0.000 2.296 276 M HA -0.118 4.362 4.480 0.000 0.000 0.265 276 M C 1.786 178.060 176.300 -0.044 0.000 1.064 276 M CA 0.900 56.174 55.300 -0.044 0.000 1.109 276 M CB -1.189 31.387 32.600 -0.041 0.000 1.396 276 M HN 0.299 nan 8.290 nan 0.000 0.430 277 N N 0.817 119.480 118.700 -0.062 0.000 2.216 277 N HA -0.081 4.660 4.740 0.000 0.000 0.183 277 N C 1.769 177.261 175.510 -0.031 0.000 1.017 277 N CA 0.783 53.804 53.050 -0.048 0.000 0.861 277 N CB -0.439 38.010 38.487 -0.064 0.000 0.986 277 N HN 0.263 nan 8.380 nan 0.000 0.428 278 L N 1.813 123.014 121.223 -0.038 0.000 2.046 278 L HA -0.101 4.239 4.340 0.000 0.000 0.208 278 L C 2.195 179.055 176.870 -0.016 0.000 1.077 278 L CA 1.726 56.548 54.840 -0.030 0.000 0.747 278 L CB -0.415 41.617 42.059 -0.046 0.000 0.896 278 L HN 0.038 nan 8.230 nan 0.000 0.432 279 K N -0.305 120.086 120.400 -0.016 0.000 2.044 279 K HA -0.250 4.070 4.320 0.000 0.000 0.210 279 K C 2.106 178.709 176.600 0.005 0.000 1.049 279 K CA 1.993 58.279 56.287 -0.001 0.000 0.927 279 K CB -0.088 32.412 32.500 -0.000 0.000 0.713 279 K HN 0.371 nan 8.250 nan 0.000 0.443 280 K N 0.181 120.580 120.400 -0.002 0.000 2.025 280 K HA -0.172 4.149 4.320 0.000 0.000 0.207 280 K C 2.144 178.750 176.600 0.011 0.000 1.049 280 K CA 1.513 57.799 56.287 -0.001 0.000 0.933 280 K CB -0.107 32.388 32.500 -0.007 0.000 0.714 280 K HN 0.143 nan 8.250 nan 0.000 0.438 281 E N 1.223 121.435 120.200 0.019 0.000 2.160 281 E HA -0.126 4.224 4.350 0.000 0.000 0.195 281 E C 1.407 178.077 176.600 0.116 0.000 0.991 281 E CA 1.038 57.467 56.400 0.047 0.000 0.810 281 E CB 0.033 29.747 29.700 0.023 0.000 0.742 281 E HN 0.217 nan 8.360 nan 0.000 0.466 282 L N 0.422 121.704 121.223 0.098 0.000 2.640 282 L HA 0.090 4.430 4.340 0.000 0.000 0.230 282 L C 2.131 179.074 176.870 0.122 0.000 1.123 282 L CA 0.263 55.215 54.840 0.187 0.000 0.900 282 L CB -0.210 41.899 42.059 0.083 0.000 1.146 282 L HN 0.248 nan 8.230 nan 0.000 0.484 283 Q N 0.366 120.179 119.800 0.022 0.000 2.234 283 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 283 Q C 1.880 177.809 176.000 -0.118 0.000 0.980 283 Q CA 1.809 57.593 55.803 -0.031 0.000 0.869 283 Q CB -0.465 28.253 28.738 -0.033 0.000 0.912 283 Q HN 0.359 nan 8.270 nan 0.000 0.436 284 G N -0.799 107.828 108.800 -0.288 0.000 2.572 284 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 284 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 284 G C 0.403 174.979 174.900 -0.540 0.000 1.133 284 G CA 0.361 45.175 45.100 -0.477 0.000 0.791 284 G HN 0.417 nan 8.290 nan 0.000 0.538 285 Y N -0.899 119.387 120.300 -0.024 0.000 2.500 285 Y HA 0.527 5.077 4.550 0.000 0.000 0.284 285 Y C 0.671 176.562 175.900 -0.014 0.000 1.118 285 Y CA -0.621 57.463 58.100 -0.028 0.000 1.241 285 Y CB 0.739 39.166 38.460 -0.055 0.000 1.171 285 Y HN 0.060 nan 8.280 nan 0.000 0.540 286 I N 0.200 120.844 120.570 0.124 0.000 2.752 286 I HA 0.205 4.375 4.170 0.000 0.000 0.290 286 I C -1.590 174.570 176.117 0.071 0.000 1.507 286 I CA -1.016 60.338 61.300 0.090 0.000 1.038 286 I CB 1.825 39.877 38.000 0.086 0.000 1.390 286 I HN -0.100 nan 8.210 nan 0.000 0.435 287 E N 7.450 127.695 120.200 0.075 0.000 2.257 287 E HA 0.411 4.762 4.350 0.000 0.000 0.278 287 E C -1.737 174.925 176.600 0.102 0.000 1.049 287 E CA -0.002 56.443 56.400 0.075 0.000 0.876 287 E CB 0.797 30.543 29.700 0.076 0.000 1.035 287 E HN 0.516 nan 8.360 nan 0.000 0.419 288 L N 4.390 125.663 121.223 0.083 0.000 2.309 288 L HA 0.580 4.920 4.340 0.000 0.000 0.282 288 L C 0.041 176.979 176.870 0.114 0.000 1.036 288 L CA -0.546 54.353 54.840 0.097 0.000 0.806 288 L CB 1.336 43.425 42.059 0.050 0.000 1.220 288 L HN 0.808 nan 8.230 nan 0.000 0.429 289 S N 1.579 117.382 115.700 0.173 0.000 2.727 289 S HA 0.636 5.106 4.470 0.000 0.000 0.278 289 S C -0.890 173.850 174.600 0.233 0.000 1.186 289 S CA -0.786 57.509 58.200 0.159 0.000 0.836 289 S CB 1.586 64.858 63.200 0.121 0.000 1.186 289 S HN 0.416 nan 8.310 nan 0.000 0.499 290 V N -0.430 119.587 119.914 0.172 0.000 2.472 290 V HA 0.804 4.924 4.120 0.000 0.000 0.290 290 V C -2.624 173.525 176.094 0.092 0.000 1.037 290 V CA -2.103 60.309 62.300 0.186 0.000 0.908 290 V CB 0.711 32.610 31.823 0.127 0.000 0.985 290 V HN 0.887 nan 8.190 nan 0.000 0.454 291 P HA 0.195 nan 4.420 nan 0.000 0.271 291 P C -0.648 176.621 177.300 -0.051 0.000 1.216 291 P CA 0.097 63.160 63.100 -0.061 0.000 0.776 291 P CB 0.704 32.295 31.700 -0.182 0.000 0.881 292 D N 1.998 122.362 120.400 -0.061 0.000 2.384 292 D HA 0.063 4.703 4.640 0.000 0.000 0.244 292 D C 1.346 177.614 176.300 -0.053 0.000 1.251 292 D CA -0.298 53.672 54.000 -0.049 0.000 0.961 292 D CB 0.631 41.400 40.800 -0.053 0.000 1.116 292 D HN 0.216 nan 8.370 nan 0.000 0.484 293 R N -0.706 119.769 120.500 -0.041 0.000 2.096 293 R HA -0.153 4.187 4.340 0.000 0.000 0.229 293 R C 1.794 178.063 176.300 -0.052 0.000 1.134 293 R CA 1.547 57.623 56.100 -0.041 0.000 0.917 293 R CB -0.425 29.857 30.300 -0.030 0.000 0.832 293 R HN 0.586 nan 8.270 nan 0.000 0.430 294 Q N -0.016 119.752 119.800 -0.052 0.000 2.486 294 Q HA -0.035 4.305 4.340 0.000 0.000 0.211 294 Q C 0.832 176.788 176.000 -0.074 0.000 0.949 294 Q CA 0.263 56.031 55.803 -0.059 0.000 0.998 294 Q CB 0.291 28.998 28.738 -0.053 0.000 1.004 294 Q HN 0.186 nan 8.270 nan 0.000 0.531 295 S N -1.124 114.527 115.700 -0.082 0.000 2.930 295 S HA 0.119 4.589 4.470 0.000 0.000 0.253 295 S C 1.488 176.023 174.600 -0.109 0.000 1.083 295 S CA -0.292 57.847 58.200 -0.100 0.000 0.836 295 S CB 0.345 63.482 63.200 -0.104 0.000 0.814 295 S HN 0.234 nan 8.310 nan 0.000 0.467 296 M N 2.149 121.693 119.600 -0.094 0.000 2.175 296 M HA -0.005 4.475 4.480 0.000 0.000 0.264 296 M C 0.855 177.106 176.300 -0.081 0.000 1.063 296 M CA 1.350 56.597 55.300 -0.088 0.000 1.119 296 M CB -1.001 31.561 32.600 -0.064 0.000 1.377 296 M HN 0.332 nan 8.290 nan 0.000 0.415 297 D N 0.389 120.744 120.400 -0.075 0.000 2.289 297 D HA 0.005 4.645 4.640 0.000 0.000 0.207 297 D C 0.750 176.994 176.300 -0.094 0.000 0.966 297 D CA 0.244 54.202 54.000 -0.070 0.000 0.868 297 D CB -0.008 40.760 40.800 -0.054 0.000 0.943 297 D HN 0.325 nan 8.370 nan 0.000 0.514 298 S N 0.851 116.483 115.700 -0.113 0.000 2.561 298 S HA -0.000 4.470 4.470 0.000 0.000 0.294 298 S C 1.178 175.660 174.600 -0.196 0.000 1.294 298 S CA -0.267 57.849 58.200 -0.140 0.000 1.055 298 S CB 1.221 64.333 63.200 -0.146 0.000 0.819 298 S HN 0.101 nan 8.310 nan 0.000 0.503 299 R N 1.617 121.994 120.500 -0.205 0.000 2.152 299 R HA -0.052 4.288 4.340 0.000 0.000 0.232 299 R C 1.985 177.954 176.300 -0.552 0.000 1.117 299 R CA 1.286 57.215 56.100 -0.284 0.000 0.981 299 R CB -0.772 29.410 30.300 -0.195 0.000 0.870 299 R HN 0.680 nan 8.270 nan 0.000 0.451 300 V N 0.641 120.291 119.914 -0.441 0.000 2.490 300 V HA -0.209 3.911 4.120 0.000 0.000 0.250 300 V C 2.347 178.055 176.094 -0.644 0.000 1.061 300 V CA 1.912 63.908 62.300 -0.507 0.000 1.064 300 V CB -0.715 30.943 31.823 -0.275 0.000 0.670 300 V HN 0.360 nan 8.190 nan 0.000 0.461 301 A N -1.891 120.645 122.820 -0.473 0.000 1.970 301 A HA -0.089 4.231 4.320 0.000 0.000 0.216 301 A C 1.210 178.622 177.584 -0.287 0.000 1.170 301 A CA 0.873 52.705 52.037 -0.342 0.000 0.645 301 A CB -0.379 18.494 19.000 -0.212 0.000 0.816 301 A HN 0.688 nan 8.150 nan 0.000 0.447 302 H N -2.207 116.713 119.070 -0.251 0.000 2.862 302 H HA -0.188 4.368 4.556 0.000 0.000 0.290 302 H C 1.328 176.599 175.328 -0.096 0.000 1.211 302 H CA 0.942 56.868 56.048 -0.202 0.000 1.140 302 H CB -1.890 27.682 29.762 -0.316 0.000 1.341 302 H HN 1.386 nan 8.280 nan 0.000 0.392 303 G N 0.170 108.966 108.800 -0.007 0.000 2.175 303 G HA2 -0.366 3.594 3.960 0.000 0.000 0.265 303 G HA3 -0.366 3.594 3.960 0.000 0.000 0.265 303 G C 0.216 175.133 174.900 0.028 0.000 0.979 303 G CA 0.546 45.653 45.100 0.011 0.000 0.663 303 G HN 0.690 nan 8.290 nan 0.000 0.533 304 N N 0.333 119.048 118.700 0.025 0.000 2.426 304 N HA 0.347 5.087 4.740 0.000 0.000 0.257 304 N C 1.482 176.973 175.510 -0.031 0.000 1.002 304 N CA -0.175 52.902 53.050 0.045 0.000 0.942 304 N CB 0.923 39.477 38.487 0.111 0.000 1.112 304 N HN 0.220 nan 8.380 nan 0.000 0.499 305 I N 3.851 124.407 120.570 -0.024 0.000 2.286 305 I HA -0.256 3.915 4.170 0.000 0.000 0.248 305 I C 1.761 177.739 176.117 -0.231 0.000 1.115 305 I CA 0.958 62.191 61.300 -0.112 0.000 1.392 305 I CB 0.190 38.169 38.000 -0.034 0.000 1.065 305 I HN 0.528 nan 8.210 nan 0.000 0.418 306 L N 0.847 122.016 121.223 -0.090 0.000 1.994 306 L HA -0.224 4.116 4.340 0.000 0.000 0.208 306 L C 2.194 178.961 176.870 -0.172 0.000 1.071 306 L CA 1.938 56.736 54.840 -0.070 0.000 0.745 306 L CB -0.580 41.515 42.059 0.060 0.000 0.892 306 L HN 0.167 nan 8.230 nan 0.000 0.431 307 I N 0.112 120.566 120.570 -0.194 0.000 2.361 307 I HA -0.210 3.960 4.170 0.000 0.000 0.251 307 I C 2.587 178.597 176.117 -0.178 0.000 1.133 307 I CA 1.311 62.489 61.300 -0.204 0.000 1.413 307 I CB -1.458 36.427 38.000 -0.192 0.000 1.073 307 I HN 0.338 nan 8.210 nan 0.000 0.424 308 A N 0.255 122.961 122.820 -0.190 0.000 1.877 308 A HA -0.108 4.212 4.320 0.000 0.000 0.216 308 A C 2.531 180.004 177.584 -0.184 0.000 1.186 308 A CA 1.872 53.798 52.037 -0.185 0.000 0.620 308 A CB -1.077 17.813 19.000 -0.184 0.000 0.822 308 A HN 0.383 nan 8.150 nan 0.000 0.443 309 A N -0.289 122.359 122.820 -0.288 0.000 1.972 309 A HA 0.190 4.510 4.320 0.000 0.000 0.219 309 A C 2.450 180.042 177.584 0.014 0.000 1.169 309 A CA 1.980 53.881 52.037 -0.227 0.000 0.635 309 A CB -0.872 17.689 19.000 -0.733 0.000 0.810 309 A HN 1.016 nan 8.150 nan 0.000 0.446 310 A N -0.335 122.441 122.820 -0.074 0.000 1.898 310 A HA 0.034 4.354 4.320 0.000 0.000 0.216 310 A C 2.120 179.695 177.584 -0.016 0.000 1.181 310 A CA 1.378 53.388 52.037 -0.044 0.000 0.620 310 A CB -0.494 18.448 19.000 -0.097 0.000 0.819 310 A HN 0.459 nan 8.150 nan 0.000 0.442 311 L N -0.968 120.223 121.223 -0.053 0.000 2.156 311 L HA -0.118 4.222 4.340 0.000 0.000 0.208 311 L C 2.582 179.427 176.870 -0.042 0.000 1.095 311 L CA 1.373 56.177 54.840 -0.060 0.000 0.770 311 L CB -0.395 41.606 42.059 -0.097 0.000 0.914 311 L HN 0.563 nan 8.230 nan 0.000 0.439 312 E N -0.318 119.861 120.200 -0.035 0.000 2.031 312 E HA -0.169 4.181 4.350 0.000 0.000 0.193 312 E C 0.539 177.076 176.600 -0.106 0.000 0.994 312 E CA 0.918 57.264 56.400 -0.090 0.000 0.800 312 E CB 0.099 29.716 29.700 -0.139 0.000 0.752 312 E HN 0.469 nan 8.360 nan 0.000 0.447 313 H N 0.000 119.043 119.070 -0.046 0.000 2.539 313 H HA 0.000 4.556 4.556 0.000 0.000 0.296 313 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 313 H CB 0.000 29.765 29.762 0.006 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496