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 2osl_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIVLSQSPAI LSASPGEKVT MTcRASSSVS YIHWFQQKPG SSPKPWIYAT DATA SEQUENCE SNLASGVPVR FSGSGSGTSY SLTISRVEAE DAATYYcQQW TSNPPTFGGG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 I N 2.116 122.682 120.570 -0.007 0.000 2.377 2 I HA 0.454 4.624 4.170 0.001 0.000 0.293 2 I C -0.091 176.019 176.117 -0.011 0.000 0.987 2 I CA -0.965 60.332 61.300 -0.005 0.000 1.185 2 I CB 1.939 39.936 38.000 -0.006 0.000 1.341 2 I HN 0.224 nan 8.210 nan 0.000 0.455 3 V N 7.466 127.380 119.914 0.001 0.000 2.398 3 V HA 0.393 4.514 4.120 0.001 0.000 0.286 3 V C -0.017 176.081 176.094 0.007 0.000 1.026 3 V CA -0.531 61.771 62.300 0.004 0.000 0.868 3 V CB 1.748 33.579 31.823 0.014 0.000 0.982 3 V HN 0.449 nan 8.190 nan 0.000 0.443 4 L N 4.384 125.609 121.223 0.002 0.000 2.296 4 L HA 0.562 4.902 4.340 0.001 0.000 0.286 4 L C -0.060 176.827 176.870 0.029 0.000 1.023 4 L CA -0.129 54.712 54.840 0.001 0.000 0.812 4 L CB 1.873 43.908 42.059 -0.040 0.000 1.223 4 L HN 0.582 nan 8.230 nan 0.000 0.421 5 S N 2.902 118.626 115.700 0.039 0.000 2.530 5 S HA 0.441 4.911 4.470 0.001 0.000 0.322 5 S C -0.599 174.044 174.600 0.072 0.000 1.085 5 S CA -0.759 57.474 58.200 0.056 0.000 1.096 5 S CB 1.652 64.883 63.200 0.052 0.000 0.988 5 S HN 0.518 nan 8.310 nan 0.000 0.466 6 Q N 1.668 121.519 119.800 0.086 0.000 2.256 6 Q HA 0.623 4.963 4.340 0.001 0.000 0.257 6 Q C -0.623 175.444 176.000 0.111 0.000 0.936 6 Q CA -0.400 55.473 55.803 0.117 0.000 0.903 6 Q CB 1.750 30.571 28.738 0.137 0.000 1.263 6 Q HN 0.618 nan 8.270 nan 0.000 0.440 7 S N 3.063 118.837 115.700 0.124 0.000 2.538 7 S HA 0.687 5.157 4.470 0.001 0.000 0.288 7 S C -2.694 171.966 174.600 0.101 0.000 1.108 7 S CA -1.528 56.731 58.200 0.097 0.000 0.971 7 S CB 1.389 64.637 63.200 0.080 0.000 1.041 7 S HN 0.384 nan 8.310 nan 0.000 0.483 8 P HA 0.390 nan 4.420 nan 0.000 0.285 8 P C 0.531 177.872 177.300 0.068 0.000 1.269 8 P CA -0.506 62.633 63.100 0.065 0.000 0.844 8 P CB 1.422 33.153 31.700 0.051 0.000 1.094 9 A N 2.789 125.644 122.820 0.059 0.000 1.927 9 A HA -0.109 4.212 4.320 0.001 0.000 0.220 9 A C 1.142 178.758 177.584 0.052 0.000 1.185 9 A CA 1.509 53.579 52.037 0.055 0.000 0.639 9 A CB -1.042 17.986 19.000 0.048 0.000 0.820 9 A HN 0.586 nan 8.150 nan 0.000 0.451 10 I N -0.782 119.820 120.570 0.053 0.000 2.447 10 I HA 0.362 4.533 4.170 0.001 0.000 0.287 10 I C -0.834 175.317 176.117 0.057 0.000 1.023 10 I CA -0.141 61.192 61.300 0.056 0.000 1.083 10 I CB 2.032 40.064 38.000 0.053 0.000 1.245 10 I HN 0.099 nan 8.210 nan 0.000 0.434 11 L N 5.255 126.516 121.223 0.063 0.000 2.276 11 L HA 0.472 4.813 4.340 0.001 0.000 0.286 11 L C -0.161 176.742 176.870 0.056 0.000 1.024 11 L CA -0.120 54.752 54.840 0.052 0.000 0.826 11 L CB 1.497 43.583 42.059 0.044 0.000 1.211 11 L HN 0.554 nan 8.230 nan 0.000 0.422 12 S N 3.394 119.125 115.700 0.052 0.000 2.442 12 S HA 0.840 5.310 4.470 0.001 0.000 0.297 12 S C -0.476 174.147 174.600 0.038 0.000 1.131 12 S CA -0.416 57.821 58.200 0.061 0.000 1.092 12 S CB 1.160 64.405 63.200 0.076 0.000 0.998 12 S HN 0.706 nan 8.310 nan 0.000 0.478 13 A N 3.583 126.421 122.820 0.030 0.000 2.520 13 A HA 0.715 5.036 4.320 0.001 0.000 0.298 13 A C -0.319 177.261 177.584 -0.006 0.000 1.051 13 A CA -0.659 51.380 52.037 0.004 0.000 0.690 13 A CB 1.555 20.544 19.000 -0.019 0.000 1.281 13 A HN 0.642 nan 8.150 nan 0.000 0.402 14 S N 2.914 118.605 115.700 -0.014 0.000 2.580 14 S HA 0.476 4.946 4.470 0.001 0.000 0.274 14 S C -2.344 172.230 174.600 -0.043 0.000 1.329 14 S CA -0.690 57.492 58.200 -0.030 0.000 1.036 14 S CB 0.453 63.641 63.200 -0.021 0.000 0.919 14 S HN 0.605 nan 8.310 nan 0.000 0.515 15 P HA 0.136 nan 4.420 nan 0.000 0.259 15 P C 0.627 177.900 177.300 -0.045 0.000 1.211 15 P CA 0.625 63.694 63.100 -0.052 0.000 0.810 15 P CB -0.113 31.550 31.700 -0.061 0.000 0.815 16 G N 2.238 111.009 108.800 -0.048 0.000 2.260 16 G HA2 -0.154 3.806 3.960 0.001 0.000 0.179 16 G HA3 -0.154 3.806 3.960 0.001 0.000 0.179 16 G C 0.076 174.944 174.900 -0.053 0.000 1.002 16 G CA -0.485 44.586 45.100 -0.047 0.000 0.677 16 G HN 0.509 nan 8.290 nan 0.000 0.486 17 E N 0.615 120.782 120.200 -0.054 0.000 2.392 17 E HA 0.360 4.710 4.350 0.001 0.000 0.259 17 E C -0.101 176.452 176.600 -0.078 0.000 1.108 17 E CA -0.319 56.048 56.400 -0.056 0.000 0.916 17 E CB 0.622 30.295 29.700 -0.045 0.000 0.989 17 E HN 0.167 nan 8.360 nan 0.000 0.432 18 K N 2.473 122.828 120.400 -0.074 0.000 2.281 18 K HA 0.285 4.605 4.320 0.001 0.000 0.272 18 K C -1.430 175.114 176.600 -0.093 0.000 1.048 18 K CA -0.335 55.895 56.287 -0.093 0.000 0.898 18 K CB 1.024 33.478 32.500 -0.076 0.000 1.128 18 K HN 0.185 nan 8.250 nan 0.000 0.460 19 V N 3.292 123.131 119.914 -0.125 0.000 2.769 19 V HA 0.493 4.613 4.120 0.001 0.000 0.312 19 V C -0.856 175.155 176.094 -0.138 0.000 1.061 19 V CA -0.377 61.855 62.300 -0.113 0.000 0.931 19 V CB 2.567 34.325 31.823 -0.109 0.000 1.010 19 V HN 0.901 nan 8.190 nan 0.000 0.433 20 T N 6.481 120.973 114.554 -0.102 0.000 2.900 20 T HA 0.688 5.038 4.350 0.001 0.000 0.295 20 T C -0.669 173.989 174.700 -0.070 0.000 1.044 20 T CA -0.536 61.502 62.100 -0.105 0.000 0.995 20 T CB 1.525 70.355 68.868 -0.065 0.000 1.072 20 T HN 0.737 nan 8.240 nan 0.000 0.473 21 M N 0.421 119.976 119.600 -0.075 0.000 2.457 21 M HA 0.738 5.218 4.480 0.001 0.000 0.300 21 M C -0.807 175.573 176.300 0.133 0.000 1.141 21 M CA -0.765 54.547 55.300 0.021 0.000 0.901 21 M CB 2.314 34.922 32.600 0.013 0.000 1.687 21 M HN 0.451 nan 8.290 nan 0.000 0.449 22 T N 1.040 115.716 114.554 0.204 0.000 2.940 22 T HA 0.677 5.028 4.350 0.001 0.000 0.288 22 T C -1.572 173.326 174.700 0.330 0.000 1.033 22 T CA -0.387 61.879 62.100 0.275 0.000 1.033 22 T CB 1.534 70.498 68.868 0.161 0.000 1.079 22 T HN 0.878 nan 8.240 nan 0.000 0.496 23 c N 4.887 123.686 118.600 0.332 0.000 2.481 23 c HA 0.852 5.422 4.570 0.001 0.000 0.324 23 c C -0.674 173.525 174.090 0.182 0.000 1.170 23 c CA -0.760 55.680 56.329 0.184 0.000 1.361 23 c CB 0.137 42.630 42.510 -0.029 0.000 1.977 23 c HN 1.128 nan 8.230 nan 0.000 0.459 24 R N 4.567 125.141 120.500 0.124 0.000 2.803 24 R HA 0.931 5.272 4.340 0.001 0.000 0.276 24 R C -0.893 175.462 176.300 0.091 0.000 0.978 24 R CA -0.312 55.863 56.100 0.124 0.000 0.939 24 R CB 1.540 31.893 30.300 0.088 0.000 1.179 24 R HN 0.883 nan 8.270 nan 0.000 0.472 25 A N 0.923 123.804 122.820 0.102 0.000 2.350 25 A HA 0.406 4.726 4.320 0.001 0.000 0.324 25 A C 0.479 178.095 177.584 0.052 0.000 1.118 25 A CA -0.583 51.495 52.037 0.069 0.000 0.783 25 A CB 1.593 20.645 19.000 0.087 0.000 1.236 25 A HN 0.968 nan 8.150 nan 0.000 0.457 26 S N 0.579 116.300 115.700 0.036 0.000 2.515 26 S HA 0.133 4.604 4.470 0.001 0.000 0.231 26 S C 0.611 175.228 174.600 0.029 0.000 0.987 26 S CA 0.846 59.064 58.200 0.030 0.000 0.936 26 S CB -0.341 62.873 63.200 0.023 0.000 0.766 26 S HN 0.732 nan 8.310 nan 0.000 0.528 27 S N 0.324 116.045 115.700 0.034 0.000 2.579 27 S HA 0.531 5.001 4.470 0.001 0.000 0.272 27 S C -0.651 173.977 174.600 0.047 0.000 1.141 27 S CA -0.783 57.437 58.200 0.033 0.000 0.843 27 S CB 1.733 64.950 63.200 0.028 0.000 1.122 27 S HN 0.230 nan 8.310 nan 0.000 0.468 28 S N 0.647 116.373 115.700 0.044 0.000 2.558 28 S HA 0.412 4.883 4.470 0.001 0.000 0.288 28 S C -0.516 174.128 174.600 0.073 0.000 1.318 28 S CA -0.121 58.113 58.200 0.057 0.000 1.056 28 S CB 0.031 63.252 63.200 0.034 0.000 0.853 28 S HN 0.502 nan 8.310 nan 0.000 0.505 29 V N 4.416 124.400 119.914 0.117 0.000 2.656 29 V HA 0.294 4.414 4.120 0.001 0.000 0.307 29 V C 0.735 176.892 176.094 0.104 0.000 1.051 29 V CA -0.477 61.890 62.300 0.112 0.000 0.893 29 V CB 2.227 34.110 31.823 0.101 0.000 0.999 29 V HN 1.041 nan 8.190 nan 0.000 0.426 30 S N 3.232 118.951 115.700 0.031 0.000 2.387 30 S HA 0.086 4.556 4.470 0.001 0.000 0.226 30 S C -0.172 174.164 174.600 -0.440 0.000 1.026 30 S CA 1.257 59.343 58.200 -0.189 0.000 0.972 30 S CB -0.052 63.077 63.200 -0.119 0.000 0.814 30 S HN 0.661 nan 8.310 nan 0.000 0.477 31 Y N -0.822 119.536 120.300 0.097 0.000 2.571 31 Y HA 0.577 5.127 4.550 0.001 0.000 0.341 31 Y C -0.589 175.209 175.900 -0.170 0.000 1.076 31 Y CA -1.125 56.984 58.100 0.015 0.000 1.029 31 Y CB 1.178 39.690 38.460 0.085 0.000 1.308 31 Y HN -0.069 nan 8.280 nan 0.000 0.461 32 I N 1.900 122.324 120.570 -0.243 0.000 2.569 32 I HA 0.366 4.536 4.170 0.001 0.000 0.296 32 I C -0.874 175.099 176.117 -0.240 0.000 1.028 32 I CA -0.893 60.159 61.300 -0.413 0.000 1.082 32 I CB 1.824 39.209 38.000 -1.024 0.000 1.264 32 I HN 0.750 nan 8.210 nan 0.000 0.429 33 H N 3.671 122.597 119.070 -0.239 0.000 2.569 33 H HA 0.508 5.064 4.556 0.001 0.000 0.357 33 H C -1.392 173.771 175.328 -0.275 0.000 1.153 33 H CA -0.224 55.753 56.048 -0.118 0.000 1.193 33 H CB 1.562 31.325 29.762 0.002 0.000 1.602 33 H HN 0.397 nan 8.280 nan 0.000 0.523 34 W N 2.018 123.285 121.300 -0.055 0.000 2.761 34 W HA 0.585 5.245 4.660 0.001 0.000 0.340 34 W C -1.298 175.117 176.519 -0.174 0.000 1.072 34 W CA -0.529 56.849 57.345 0.056 0.000 1.215 34 W CB 1.239 30.797 29.460 0.164 0.000 1.420 34 W HN 0.342 nan 8.180 nan 0.000 0.519 35 F N 1.458 121.776 119.950 0.614 0.000 2.569 35 F HA 0.322 4.849 4.527 0.001 0.000 0.312 35 F C -0.066 175.883 175.800 0.248 0.000 1.109 35 F CA -1.204 57.064 58.000 0.446 0.000 0.919 35 F CB 2.096 41.341 39.000 0.408 0.000 1.211 35 F HN 0.271 nan 8.300 nan 0.000 0.446 36 Q N 3.017 122.844 119.800 0.045 0.000 2.271 36 Q HA 0.559 4.899 4.340 0.001 0.000 0.258 36 Q C -1.295 174.520 176.000 -0.308 0.000 0.936 36 Q CA -0.738 54.720 55.803 -0.575 0.000 0.909 36 Q CB 2.363 30.235 28.738 -1.444 0.000 1.253 36 Q HN 0.705 nan 8.270 nan 0.000 0.440 37 Q N 2.839 122.473 119.800 -0.276 0.000 2.285 37 Q HA 0.372 4.712 4.340 0.001 0.000 0.269 37 Q C -1.482 174.433 176.000 -0.141 0.000 1.030 37 Q CA -0.736 55.006 55.803 -0.100 0.000 0.788 37 Q CB 1.669 30.475 28.738 0.113 0.000 1.266 37 Q HN 0.667 nan 8.270 nan 0.000 0.438 38 K N 4.774 125.104 120.400 -0.116 0.000 2.156 38 K HA 0.433 4.753 4.320 0.001 0.000 0.271 38 K C -2.379 174.197 176.600 -0.040 0.000 0.995 38 K CA -1.914 54.320 56.287 -0.088 0.000 0.890 38 K CB 1.427 33.877 32.500 -0.084 0.000 1.073 38 K HN 0.543 nan 8.250 nan 0.000 0.454 39 P HA -0.155 nan 4.420 nan 0.000 0.263 39 P C 0.630 177.923 177.300 -0.011 0.000 1.175 39 P CA 0.950 64.046 63.100 -0.007 0.000 0.761 39 P CB 0.453 32.157 31.700 0.006 0.000 0.794 40 G N 1.572 110.364 108.800 -0.013 0.000 2.176 40 G HA2 -0.199 3.761 3.960 0.001 0.000 0.253 40 G HA3 -0.199 3.761 3.960 0.001 0.000 0.253 40 G C 0.144 175.032 174.900 -0.020 0.000 0.979 40 G CA 0.262 45.353 45.100 -0.015 0.000 0.641 40 G HN 0.706 nan 8.290 nan 0.000 0.530 41 S N -0.435 115.251 115.700 -0.023 0.000 2.634 41 S HA 0.781 5.251 4.470 0.001 0.000 0.296 41 S C 0.247 174.828 174.600 -0.032 0.000 1.104 41 S CA 0.053 58.240 58.200 -0.022 0.000 0.920 41 S CB 1.888 65.079 63.200 -0.015 0.000 1.111 41 S HN 1.288 nan 8.310 nan 0.000 0.493 42 S N 2.109 117.792 115.700 -0.027 0.000 2.580 42 S HA 0.407 4.877 4.470 0.001 0.000 0.274 42 S C -2.754 171.835 174.600 -0.020 0.000 1.329 42 S CA -1.171 57.003 58.200 -0.044 0.000 1.036 42 S CB -0.279 62.900 63.200 -0.036 0.000 0.919 42 S HN 0.505 nan 8.310 nan 0.000 0.515 43 P HA 0.149 nan 4.420 nan 0.000 0.263 43 P C -0.794 176.612 177.300 0.176 0.000 1.195 43 P CA -0.052 63.070 63.100 0.036 0.000 0.762 43 P CB 0.295 31.926 31.700 -0.116 0.000 0.799 44 K N 4.754 125.313 120.400 0.266 0.000 2.110 44 K HA 0.436 4.756 4.320 0.001 0.000 0.263 44 K C -2.418 174.550 176.600 0.614 0.000 0.975 44 K CA -2.259 54.248 56.287 0.367 0.000 0.895 44 K CB 0.423 33.104 32.500 0.302 0.000 1.060 44 K HN 0.260 nan 8.250 nan 0.000 0.448 45 P HA -0.046 nan 4.420 nan 0.000 0.271 45 P C -0.473 177.068 177.300 0.402 0.000 1.233 45 P CA 0.072 63.412 63.100 0.399 0.000 0.764 45 P CB 0.408 32.302 31.700 0.324 0.000 0.825 46 W N 4.472 125.736 121.300 -0.059 0.000 3.298 46 W HA 0.314 4.975 4.660 0.001 0.000 0.239 46 W C -0.261 176.243 176.519 -0.025 0.000 1.082 46 W CA 0.100 57.421 57.345 -0.040 0.000 1.711 46 W CB 0.681 30.141 29.460 0.000 0.000 0.944 46 W HN 0.149 nan 8.180 nan 0.000 0.712 47 I N 1.299 121.977 120.570 0.181 0.000 2.571 47 I HA 0.184 4.354 4.170 0.001 0.000 0.289 47 I C -1.253 174.921 176.117 0.096 0.000 1.115 47 I CA -1.111 60.248 61.300 0.098 0.000 1.045 47 I CB 1.998 40.093 38.000 0.157 0.000 1.238 47 I HN -0.155 nan 8.210 nan 0.000 0.424 48 Y N 3.947 124.206 120.300 -0.069 0.000 2.485 48 Y HA 0.782 5.332 4.550 0.001 0.000 0.345 48 Y C 0.469 176.170 175.900 -0.331 0.000 0.998 48 Y CA -1.172 56.802 58.100 -0.211 0.000 1.059 48 Y CB 1.707 40.187 38.460 0.035 0.000 1.234 48 Y HN 0.765 nan 8.280 nan 0.000 0.461 49 A N 1.986 124.429 122.820 -0.629 0.000 2.739 49 A HA -0.181 4.139 4.320 0.001 0.000 0.296 49 A C 1.003 178.537 177.584 -0.084 0.000 1.488 49 A CA 1.471 53.309 52.037 -0.330 0.000 0.746 49 A CB -2.684 16.154 19.000 -0.270 0.000 1.047 49 A HN 1.809 nan 8.150 nan 0.000 0.477 50 T N -2.495 112.017 114.554 -0.071 0.000 12.481 50 T HA -0.393 3.958 4.350 0.001 0.000 0.418 50 T C 1.573 176.332 174.700 0.099 0.000 1.450 50 T CA 3.031 65.203 62.100 0.119 0.000 2.393 50 T CB -1.847 67.183 68.868 0.269 0.000 2.837 50 T HN 2.408 nan 8.240 nan 0.000 0.792 51 S N 0.841 116.530 115.700 -0.018 0.000 2.733 51 S HA 0.289 4.760 4.470 0.001 0.000 0.247 51 S C -0.003 174.488 174.600 -0.180 0.000 1.043 51 S CA -0.640 57.526 58.200 -0.058 0.000 1.066 51 S CB 0.362 63.554 63.200 -0.013 0.000 1.045 51 S HN 0.585 nan 8.310 nan 0.000 0.586 52 N N 2.136 120.604 118.700 -0.387 0.000 2.499 52 N HA 0.414 5.155 4.740 0.001 0.000 0.281 52 N C -0.939 174.296 175.510 -0.460 0.000 1.098 52 N CA -0.219 52.487 53.050 -0.574 0.000 0.979 52 N CB 1.419 39.137 38.487 -1.281 0.000 1.121 52 N HN 0.295 nan 8.380 nan 0.000 0.466 53 L N 1.631 122.708 121.223 -0.244 0.000 2.326 53 L HA 0.409 4.749 4.340 0.001 0.000 0.278 53 L C 0.976 177.834 176.870 -0.021 0.000 1.092 53 L CA -0.609 54.131 54.840 -0.166 0.000 0.810 53 L CB 0.937 42.894 42.059 -0.169 0.000 1.153 53 L HN 0.486 nan 8.230 nan 0.000 0.439 54 A N 2.258 125.063 122.820 -0.025 0.000 2.313 54 A HA 0.411 4.731 4.320 0.001 0.000 0.261 54 A C 0.308 177.851 177.584 -0.067 0.000 1.090 54 A CA -0.398 51.676 52.037 0.063 0.000 0.807 54 A CB 0.257 19.287 19.000 0.050 0.000 1.055 54 A HN 0.675 nan 8.150 nan 0.000 0.492 55 S N -0.092 115.592 115.700 -0.026 0.000 2.544 55 S HA 0.407 4.878 4.470 0.001 0.000 0.290 55 S C 1.373 175.918 174.600 -0.092 0.000 1.276 55 S CA 0.894 59.066 58.200 -0.047 0.000 1.075 55 S CB 0.325 63.515 63.200 -0.018 0.000 0.849 55 S HN 2.103 nan 8.310 nan 0.000 0.494 56 G N 2.055 110.788 108.800 -0.111 0.000 2.254 56 G HA2 -0.250 3.710 3.960 0.001 0.000 0.225 56 G HA3 -0.250 3.710 3.960 0.001 0.000 0.225 56 G C 0.106 174.859 174.900 -0.245 0.000 1.003 56 G CA -0.174 44.853 45.100 -0.121 0.000 0.622 56 G HN 0.743 nan 8.290 nan 0.000 0.507 57 V N 3.364 123.004 119.914 -0.456 0.000 2.521 57 V HA 0.405 4.526 4.120 0.001 0.000 0.286 57 V C -1.056 174.821 176.094 -0.363 0.000 1.034 57 V CA -0.903 60.928 62.300 -0.782 0.000 1.045 57 V CB 0.885 31.980 31.823 -1.214 0.000 0.974 57 V HN 0.238 nan 8.190 nan 0.000 0.480 58 P HA 0.095 nan 4.420 nan 0.000 0.270 58 P C 0.867 178.219 177.300 0.085 0.000 1.223 58 P CA -0.274 62.853 63.100 0.045 0.000 0.785 58 P CB 0.530 32.349 31.700 0.199 0.000 0.923 59 V N 1.728 121.670 119.914 0.046 0.000 3.141 59 V HA -0.152 3.969 4.120 0.001 0.000 0.265 59 V C 2.049 178.162 176.094 0.030 0.000 1.126 59 V CA 1.354 63.668 62.300 0.024 0.000 1.141 59 V CB -1.239 30.583 31.823 -0.002 0.000 0.743 59 V HN 0.530 nan 8.190 nan 0.000 0.492 60 R N -0.390 120.139 120.500 0.048 0.000 2.120 60 R HA -0.047 4.293 4.340 0.001 0.000 0.234 60 R C 0.503 176.699 176.300 -0.173 0.000 1.123 60 R CA 0.921 56.971 56.100 -0.083 0.000 0.975 60 R CB -0.218 29.989 30.300 -0.155 0.000 0.866 60 R HN 0.409 nan 8.270 nan 0.000 0.446 61 F N 0.598 120.511 119.950 -0.062 0.000 2.382 61 F HA 0.197 4.724 4.527 0.001 0.000 0.331 61 F C 0.784 176.511 175.800 -0.121 0.000 1.121 61 F CA -0.203 57.745 58.000 -0.087 0.000 1.183 61 F CB 1.342 40.306 39.000 -0.061 0.000 1.207 61 F HN -0.078 nan 8.300 nan 0.000 0.555 62 S N 0.208 115.935 115.700 0.044 0.000 2.552 62 S HA 0.800 5.270 4.470 0.001 0.000 0.272 62 S C -0.950 173.607 174.600 -0.072 0.000 1.150 62 S CA -0.745 57.439 58.200 -0.027 0.000 0.849 62 S CB 1.356 64.529 63.200 -0.046 0.000 1.113 62 S HN 1.032 nan 8.310 nan 0.000 0.458 63 G N 0.412 109.183 108.800 -0.049 0.000 2.519 63 G HA2 0.806 4.767 3.960 0.001 0.000 0.307 63 G HA3 0.806 4.767 3.960 0.001 0.000 0.307 63 G C -0.639 174.299 174.900 0.063 0.000 1.266 63 G CA -0.351 44.740 45.100 -0.015 0.000 0.970 63 G HN 1.757 nan 8.290 nan 0.000 0.481 64 S N -0.835 114.950 115.700 0.140 0.000 2.643 64 S HA 0.958 5.429 4.470 0.001 0.000 0.270 64 S C -0.095 174.621 174.600 0.192 0.000 1.166 64 S CA -0.022 58.256 58.200 0.129 0.000 0.815 64 S CB 1.615 64.842 63.200 0.046 0.000 1.139 64 S HN 2.637 nan 8.310 nan 0.000 0.472 65 G N -0.085 108.742 108.800 0.045 0.000 2.381 65 G HA2 0.470 4.431 3.960 0.001 0.000 0.672 65 G HA3 0.470 4.431 3.960 0.001 0.000 0.672 65 G C -0.637 174.024 174.900 -0.398 0.000 1.324 65 G CA 0.074 45.053 45.100 -0.202 0.000 0.975 65 G HN 2.340 nan 8.290 nan 0.000 0.593 66 S N -1.290 113.949 115.700 -0.769 0.000 2.587 66 S HA 0.928 5.399 4.470 0.001 0.000 0.269 66 S C 1.253 175.538 174.600 -0.525 0.000 1.154 66 S CA 0.636 58.529 58.200 -0.512 0.000 0.824 66 S CB 1.267 64.346 63.200 -0.203 0.000 1.118 66 S HN 2.979 nan 8.310 nan 0.000 0.462 67 G N 1.521 110.226 108.800 -0.159 0.000 2.774 67 G HA2 -0.413 3.548 3.960 0.001 0.000 0.342 67 G HA3 -0.413 3.548 3.960 0.001 0.000 0.342 67 G C 1.035 175.969 174.900 0.057 0.000 1.185 67 G CA 1.617 46.695 45.100 -0.037 0.000 0.956 67 G HN 1.788 nan 8.290 nan 0.000 0.561 68 T N -0.165 114.378 114.554 -0.019 0.000 3.044 68 T HA 0.487 4.837 4.350 0.001 0.000 0.250 68 T C 0.853 175.581 174.700 0.046 0.000 1.081 68 T CA 1.596 63.730 62.100 0.056 0.000 1.040 68 T CB -0.282 68.600 68.868 0.025 0.000 0.962 68 T HN 0.909 nan 8.240 nan 0.000 0.506 69 S N 0.142 115.750 115.700 -0.153 0.000 2.500 69 S HA 0.751 5.221 4.470 0.001 0.000 0.301 69 S C -1.810 172.578 174.600 -0.355 0.000 1.092 69 S CA -0.579 57.553 58.200 -0.113 0.000 1.030 69 S CB 0.690 63.839 63.200 -0.084 0.000 1.031 69 S HN 0.329 nan 8.310 nan 0.000 0.483 70 Y N 0.918 121.284 120.300 0.110 0.000 2.644 70 Y HA 0.690 5.240 4.550 0.001 0.000 0.338 70 Y C 0.160 176.237 175.900 0.295 0.000 1.119 70 Y CA -0.580 57.634 58.100 0.190 0.000 1.060 70 Y CB 2.100 40.684 38.460 0.207 0.000 1.294 70 Y HN 0.814 nan 8.280 nan 0.000 0.472 71 S N 0.899 116.919 115.700 0.534 0.000 2.588 71 S HA 0.778 5.249 4.470 0.001 0.000 0.269 71 S C -2.442 172.192 174.600 0.056 0.000 1.157 71 S CA -0.770 57.643 58.200 0.355 0.000 0.824 71 S CB 1.990 65.272 63.200 0.137 0.000 1.126 71 S HN 0.823 nan 8.310 nan 0.000 0.464 72 L N 1.374 122.372 121.223 -0.374 0.000 2.406 72 L HA 0.835 5.175 4.340 0.001 0.000 0.272 72 L C -0.906 175.731 176.870 -0.388 0.000 0.980 72 L CA 0.145 54.575 54.840 -0.683 0.000 0.831 72 L CB 1.721 42.850 42.059 -1.551 0.000 1.253 72 L HN 0.991 nan 8.230 nan 0.000 0.406 73 T N 4.661 119.054 114.554 -0.269 0.000 2.885 73 T HA 0.759 5.110 4.350 0.001 0.000 0.285 73 T C -0.186 174.337 174.700 -0.295 0.000 1.019 73 T CA -0.380 61.581 62.100 -0.231 0.000 1.010 73 T CB 1.597 70.373 68.868 -0.153 0.000 1.022 73 T HN 0.503 nan 8.240 nan 0.000 0.466 74 I N 1.492 121.847 120.570 -0.359 0.000 2.418 74 I HA 0.311 4.481 4.170 0.001 0.000 0.287 74 I C 1.099 177.024 176.117 -0.321 0.000 1.008 74 I CA -0.680 60.305 61.300 -0.525 0.000 1.104 74 I CB 2.055 39.640 38.000 -0.692 0.000 1.264 74 I HN 0.612 nan 8.210 nan 0.000 0.438 75 S N 3.741 119.280 115.700 -0.267 0.000 2.345 75 S HA 0.041 4.511 4.470 0.001 0.000 0.220 75 S C 1.110 175.625 174.600 -0.143 0.000 1.031 75 S CA 1.258 59.358 58.200 -0.167 0.000 0.996 75 S CB 0.016 63.141 63.200 -0.124 0.000 0.882 75 S HN 0.520 nan 8.310 nan 0.000 0.445 76 R N 1.615 122.025 120.500 -0.150 0.000 2.402 76 R HA 0.345 4.686 4.340 0.001 0.000 0.290 76 R C -1.369 174.861 176.300 -0.117 0.000 1.321 76 R CA -0.207 55.829 56.100 -0.106 0.000 1.283 76 R CB 0.821 31.079 30.300 -0.070 0.000 1.111 76 R HN 0.063 nan 8.270 nan 0.000 0.578 77 V N 3.264 123.103 119.914 -0.125 0.000 2.584 77 V HA -0.094 4.026 4.120 0.001 0.000 0.303 77 V C 0.579 176.640 176.094 -0.054 0.000 1.035 77 V CA 1.088 63.324 62.300 -0.107 0.000 1.172 77 V CB 0.609 32.379 31.823 -0.088 0.000 0.896 77 V HN 0.674 nan 8.190 nan 0.000 0.486 78 E N 2.495 122.685 120.200 -0.017 0.000 2.277 78 E HA 0.605 4.956 4.350 0.001 0.000 0.266 78 E C 0.924 177.538 176.600 0.023 0.000 0.901 78 E CA -0.253 56.153 56.400 0.009 0.000 0.782 78 E CB 1.980 31.704 29.700 0.040 0.000 1.228 78 E HN 0.639 nan 8.360 nan 0.000 0.424 79 A N 2.271 125.091 122.820 0.000 0.000 1.915 79 A HA -0.299 4.021 4.320 0.001 0.000 0.220 79 A C 1.574 179.169 177.584 0.019 0.000 1.198 79 A CA 2.208 54.236 52.037 -0.014 0.000 0.647 79 A CB -0.661 18.319 19.000 -0.035 0.000 0.825 79 A HN 0.704 nan 8.150 nan 0.000 0.456 80 E N 0.427 120.661 120.200 0.056 0.000 2.401 80 E HA -0.120 4.230 4.350 0.001 0.000 0.199 80 E C 0.929 177.612 176.600 0.138 0.000 1.023 80 E CA 1.072 57.525 56.400 0.088 0.000 0.859 80 E CB -0.176 29.597 29.700 0.122 0.000 0.780 80 E HN 0.606 nan 8.360 nan 0.000 0.523 81 D N 0.414 120.921 120.400 0.179 0.000 2.355 81 D HA 0.032 4.672 4.640 0.001 0.000 0.218 81 D C 0.240 176.672 176.300 0.220 0.000 1.004 81 D CA 0.356 54.535 54.000 0.298 0.000 0.880 81 D CB -0.060 40.920 40.800 0.301 0.000 0.911 81 D HN 0.136 nan 8.370 nan 0.000 0.528 82 A N 0.747 123.625 122.820 0.096 0.000 2.515 82 A HA 0.487 4.808 4.320 0.001 0.000 0.263 82 A C 0.494 178.063 177.584 -0.024 0.000 1.096 82 A CA 0.524 52.591 52.037 0.050 0.000 0.769 82 A CB 0.004 19.003 19.000 -0.000 0.000 1.040 82 A HN 0.224 nan 8.150 nan 0.000 0.505 83 A N 2.281 125.064 122.820 -0.063 0.000 2.462 83 A HA 0.732 5.053 4.320 0.001 0.000 0.299 83 A C -0.319 177.108 177.584 -0.262 0.000 1.047 83 A CA -0.191 51.712 52.037 -0.223 0.000 0.581 83 A CB 0.071 18.808 19.000 -0.438 0.000 1.466 83 A HN 0.974 nan 8.150 nan 0.000 0.616 84 T N 0.663 114.988 114.554 -0.382 0.000 2.829 84 T HA 0.647 4.997 4.350 0.001 0.000 0.280 84 T C -1.589 172.775 174.700 -0.560 0.000 0.999 84 T CA 0.162 62.049 62.100 -0.355 0.000 0.983 84 T CB 0.676 69.341 68.868 -0.338 0.000 0.968 84 T HN 0.374 nan 8.240 nan 0.000 0.446 85 Y N 1.619 121.790 120.300 -0.214 0.000 2.328 85 Y HA 0.463 5.013 4.550 0.001 0.000 0.337 85 Y C -0.429 175.472 175.900 0.002 0.000 0.966 85 Y CA -0.976 57.114 58.100 -0.017 0.000 1.136 85 Y CB 0.879 39.416 38.460 0.129 0.000 1.170 85 Y HN 0.602 nan 8.280 nan 0.000 0.470 86 Y N 1.882 122.451 120.300 0.449 0.000 2.330 86 Y HA 0.391 4.942 4.550 0.000 0.000 0.336 86 Y C 0.314 176.432 175.900 0.363 0.000 1.036 86 Y CA -0.666 57.671 58.100 0.396 0.000 1.125 86 Y CB 1.153 39.834 38.460 0.369 0.000 1.194 86 Y HN 0.609 nan 8.280 nan 0.000 0.469 87 c N 4.656 123.390 118.600 0.224 0.000 2.466 87 c HA 0.503 5.074 4.570 0.001 0.000 0.379 87 c C -0.498 173.524 174.090 -0.113 0.000 1.251 87 c CA -0.106 56.045 56.329 -0.297 0.000 2.263 87 c CB 0.404 42.656 42.510 -0.429 0.000 2.511 87 c HN 0.836 nan 8.230 nan 0.000 0.573 88 Q N 3.774 123.401 119.800 -0.289 0.000 2.320 88 Q HA 0.320 4.660 4.340 0.001 0.000 0.272 88 Q C -1.830 173.942 176.000 -0.379 0.000 1.023 88 Q CA -0.272 55.256 55.803 -0.458 0.000 0.855 88 Q CB 2.152 30.517 28.738 -0.622 0.000 1.367 88 Q HN 0.909 nan 8.270 nan 0.000 0.406 89 Q N 3.062 122.589 119.800 -0.456 0.000 2.375 89 Q HA 0.267 4.607 4.340 0.001 0.000 0.271 89 Q C -1.006 174.802 176.000 -0.321 0.000 1.074 89 Q CA -0.270 55.377 55.803 -0.260 0.000 0.808 89 Q CB 1.114 29.753 28.738 -0.165 0.000 1.327 89 Q HN 0.914 nan 8.270 nan 0.000 0.441 90 W N 0.810 122.066 121.300 -0.073 0.000 2.940 90 W HA 0.037 4.698 4.660 0.001 0.000 0.297 90 W C 2.126 178.644 176.519 -0.001 0.000 1.149 90 W CA 0.762 58.071 57.345 -0.060 0.000 1.564 90 W CB 0.887 30.308 29.460 -0.065 0.000 1.010 90 W HN 0.824 nan 8.180 nan 0.000 0.578 91 T N -1.596 113.110 114.554 0.253 0.000 2.897 91 T HA -0.059 4.291 4.350 0.001 0.000 0.271 91 T C 0.874 175.650 174.700 0.126 0.000 1.084 91 T CA 1.311 63.520 62.100 0.181 0.000 1.123 91 T CB -0.199 68.752 68.868 0.139 0.000 0.865 91 T HN -0.150 nan 8.240 nan 0.000 0.496 92 S N 1.350 117.107 115.700 0.095 0.000 2.607 92 S HA 0.620 5.090 4.470 0.001 0.000 0.303 92 S C -0.840 173.797 174.600 0.062 0.000 1.086 92 S CA -0.858 57.380 58.200 0.064 0.000 0.995 92 S CB 1.635 64.854 63.200 0.032 0.000 1.084 92 S HN 0.568 nan 8.310 nan 0.000 0.507 93 N N 2.671 121.404 118.700 0.055 0.000 2.417 93 N HA 0.521 5.262 4.740 0.001 0.000 0.274 93 N C -2.552 172.972 175.510 0.023 0.000 0.987 93 N CA -1.577 51.504 53.050 0.051 0.000 0.912 93 N CB 0.841 39.367 38.487 0.065 0.000 1.177 93 N HN 0.332 nan 8.380 nan 0.000 0.490 94 P HA 0.414 nan 4.420 nan 0.000 0.277 94 P C -2.879 174.385 177.300 -0.061 0.000 1.240 94 P CA -1.217 61.876 63.100 -0.012 0.000 0.798 94 P CB 0.550 32.238 31.700 -0.020 0.000 0.979 95 P HA 0.107 nan 4.420 nan 0.000 0.275 95 P C -0.315 176.796 177.300 -0.314 0.000 1.227 95 P CA 0.189 63.093 63.100 -0.328 0.000 0.781 95 P CB 0.659 31.918 31.700 -0.735 0.000 0.906 96 T N -0.430 113.926 114.554 -0.330 0.000 2.916 96 T HA 0.693 5.044 4.350 0.001 0.000 0.292 96 T C -0.639 173.860 174.700 -0.336 0.000 1.055 96 T CA -0.587 61.388 62.100 -0.210 0.000 1.009 96 T CB 0.901 69.710 68.868 -0.099 0.000 1.118 96 T HN 0.090 nan 8.240 nan 0.000 0.497 97 F N -0.044 119.812 119.950 -0.157 0.000 2.523 97 F HA 0.713 5.240 4.527 0.001 0.000 0.329 97 F C 1.137 176.917 175.800 -0.034 0.000 1.061 97 F CA -0.441 57.493 58.000 -0.110 0.000 0.967 97 F CB 1.867 40.769 39.000 -0.163 0.000 1.218 97 F HN 1.015 nan 8.300 nan 0.000 0.480 98 G N -0.088 108.844 108.800 0.220 0.000 2.528 98 G HA2 0.408 4.369 3.960 0.001 0.000 0.289 98 G HA3 0.408 4.369 3.960 0.001 0.000 0.289 98 G C 0.890 175.959 174.900 0.282 0.000 1.192 98 G CA -0.324 44.879 45.100 0.172 0.000 0.921 98 G HN 0.913 nan 8.290 nan 0.000 0.512 99 G N -1.186 107.732 108.800 0.197 0.000 2.559 99 G HA2 0.434 4.395 3.960 0.001 0.000 0.216 99 G HA3 0.434 4.395 3.960 0.001 0.000 0.216 99 G C 1.061 176.092 174.900 0.219 0.000 1.126 99 G CA 1.026 46.252 45.100 0.208 0.000 0.778 99 G HN 2.000 nan 8.290 nan 0.000 0.543 100 G N -1.399 107.484 108.800 0.137 0.000 2.730 100 G HA2 0.296 4.257 3.960 0.001 0.000 0.686 100 G HA3 0.296 4.257 3.960 0.001 0.000 0.686 100 G C -0.246 174.633 174.900 -0.034 0.000 1.343 100 G CA -0.110 44.906 45.100 -0.140 0.000 0.826 100 G HN 1.344 nan 8.290 nan 0.000 0.582 101 T N -1.815 112.730 114.554 -0.015 0.000 2.890 101 T HA 0.657 5.007 4.350 0.001 0.000 0.295 101 T C -0.290 174.448 174.700 0.063 0.000 0.993 101 T CA -0.580 61.561 62.100 0.068 0.000 0.979 101 T CB 1.961 70.917 68.868 0.147 0.000 0.967 101 T HN 0.798 nan 8.240 nan 0.000 0.441 102 K N 3.118 123.539 120.400 0.036 0.000 2.312 102 K HA 0.486 4.806 4.320 0.001 0.000 0.287 102 K C -0.797 175.857 176.600 0.091 0.000 1.062 102 K CA -0.920 55.391 56.287 0.039 0.000 0.934 102 K CB 0.571 33.087 32.500 0.027 0.000 1.027 102 K HN 0.595 nan 8.250 nan 0.000 0.478 103 L N 5.190 126.490 121.223 0.129 0.000 2.265 103 L HA 0.264 4.605 4.340 0.001 0.000 0.289 103 L C -0.985 175.947 176.870 0.103 0.000 1.033 103 L CA 0.207 55.129 54.840 0.136 0.000 0.814 103 L CB 0.968 43.162 42.059 0.226 0.000 1.203 103 L HN 0.661 nan 8.230 nan 0.000 0.423 104 E N 5.899 126.157 120.200 0.097 0.000 2.195 104 E HA 0.416 4.767 4.350 0.001 0.000 0.271 104 E C -0.998 175.651 176.600 0.080 0.000 0.923 104 E CA -0.951 55.515 56.400 0.110 0.000 0.790 104 E CB 2.124 31.923 29.700 0.166 0.000 1.155 104 E HN 0.338 nan 8.360 nan 0.000 0.402 105 I N 2.492 123.086 120.570 0.041 0.000 2.291 105 I HA 0.094 4.264 4.170 0.001 0.000 0.292 105 I C 0.459 176.535 176.117 -0.067 0.000 1.064 105 I CA -0.515 60.769 61.300 -0.027 0.000 1.269 105 I CB 0.296 38.244 38.000 -0.087 0.000 1.418 105 I HN 0.415 nan 8.210 nan 0.000 0.485 106 K N 7.877 128.269 120.400 -0.013 0.000 2.054 106 K HA 0.079 4.399 4.320 0.001 0.000 0.242 106 K C 0.679 177.171 176.600 -0.179 0.000 1.157 106 K CA -0.153 56.141 56.287 0.012 0.000 1.079 106 K CB 0.183 32.735 32.500 0.088 0.000 1.331 106 K HN 0.656 nan 8.250 nan 0.000 0.317 107 R N -0.207 119.964 120.500 -0.550 0.000 2.611 107 R HA 0.261 4.601 4.340 0.001 0.000 0.243 107 R C 0.292 176.409 176.300 -0.304 0.000 1.260 107 R CA -0.664 55.172 56.100 -0.439 0.000 1.095 107 R CB -0.142 29.860 30.300 -0.497 0.000 1.259 107 R HN -0.061 nan 8.270 nan 0.000 0.575 108 T N 0.271 114.731 114.554 -0.158 0.000 2.910 108 T HA 0.185 4.536 4.350 0.001 0.000 0.293 108 T C -0.099 174.668 174.700 0.111 0.000 1.015 108 T CA -0.566 61.531 62.100 -0.004 0.000 1.094 108 T CB 0.778 69.648 68.868 0.004 0.000 0.968 108 T HN 0.306 nan 8.240 nan 0.000 0.521 109 V N 3.157 123.188 119.914 0.195 0.000 2.644 109 V HA 0.353 4.473 4.120 0.001 0.000 0.305 109 V C 0.560 176.801 176.094 0.245 0.000 1.053 109 V CA 0.244 62.711 62.300 0.280 0.000 1.186 109 V CB 0.250 32.190 31.823 0.195 0.000 0.895 109 V HN 0.996 nan 8.190 nan 0.000 0.490 110 A N 4.968 127.992 122.820 0.339 0.000 2.385 110 A HA 0.810 5.131 4.320 0.001 0.000 0.290 110 A C -0.081 177.638 177.584 0.226 0.000 1.094 110 A CA -0.141 52.044 52.037 0.246 0.000 0.729 110 A CB 1.253 20.378 19.000 0.207 0.000 1.194 110 A HN 1.315 nan 8.150 nan 0.000 0.442 111 A N 4.430 127.331 122.820 0.136 0.000 2.388 111 A HA 0.726 5.047 4.320 0.001 0.000 0.257 111 A C -2.187 175.379 177.584 -0.030 0.000 1.095 111 A CA -1.228 50.826 52.037 0.029 0.000 0.791 111 A CB -0.187 18.845 19.000 0.053 0.000 1.029 111 A HN 0.606 nan 8.150 nan 0.000 0.489 112 P HA 0.246 nan 4.420 nan 0.000 0.281 112 P C -0.616 176.648 177.300 -0.059 0.000 1.249 112 P CA -0.262 62.815 63.100 -0.038 0.000 0.810 112 P CB 1.196 32.775 31.700 -0.202 0.000 1.008 113 S N 0.717 116.414 115.700 -0.005 0.000 2.457 113 S HA 0.368 4.838 4.470 0.001 0.000 0.289 113 S C 0.150 174.626 174.600 -0.206 0.000 1.163 113 S CA -0.642 57.482 58.200 -0.127 0.000 1.078 113 S CB 0.850 64.045 63.200 -0.008 0.000 0.987 113 S HN 0.468 nan 8.310 nan 0.000 0.482 114 V N 3.501 123.172 119.914 -0.404 0.000 2.581 114 V HA 0.841 4.962 4.120 0.001 0.000 0.303 114 V C -1.596 174.144 176.094 -0.591 0.000 1.041 114 V CA -0.680 61.427 62.300 -0.321 0.000 0.907 114 V CB 1.074 32.762 31.823 -0.225 0.000 0.994 114 V HN 0.708 nan 8.190 nan 0.000 0.442 115 F N 5.197 125.067 119.950 -0.133 0.000 2.565 115 F HA 0.637 5.165 4.527 0.001 0.000 0.313 115 F C -0.285 175.294 175.800 -0.369 0.000 1.091 115 F CA -0.601 57.224 58.000 -0.293 0.000 0.915 115 F CB 2.130 40.876 39.000 -0.423 0.000 1.208 115 F HN 0.604 nan 8.300 nan 0.000 0.453 116 I N 3.320 123.776 120.570 -0.191 0.000 2.389 116 I HA 0.525 4.695 4.170 0.001 0.000 0.288 116 I C -1.637 174.375 176.117 -0.176 0.000 0.999 116 I CA -0.485 60.794 61.300 -0.035 0.000 1.129 116 I CB 0.723 38.844 38.000 0.202 0.000 1.288 116 I HN 0.418 nan 8.210 nan 0.000 0.444 117 F N 8.087 128.156 119.950 0.198 0.000 2.420 117 F HA 0.596 5.123 4.527 0.000 0.000 0.342 117 F C -2.214 173.527 175.800 -0.099 0.000 1.113 117 F CA -2.254 55.758 58.000 0.021 0.000 1.059 117 F CB 0.966 39.979 39.000 0.022 0.000 1.128 117 F HN 0.300 nan 8.300 nan 0.000 0.475 118 P HA 0.224 nan 4.420 nan 0.000 0.279 118 P C -2.557 174.634 177.300 -0.181 0.000 1.252 118 P CA -1.486 61.301 63.100 -0.520 0.000 0.811 118 P CB 0.220 31.342 31.700 -0.963 0.000 1.035 119 P HA 0.040 nan 4.420 nan 0.000 0.271 119 P C -0.390 176.818 177.300 -0.153 0.000 1.216 119 P CA 0.005 62.978 63.100 -0.211 0.000 0.771 119 P CB 0.360 31.809 31.700 -0.419 0.000 0.864 120 S N 1.359 116.989 115.700 -0.116 0.000 2.562 120 S HA 0.052 4.523 4.470 0.001 0.000 0.281 120 S C 0.921 175.481 174.600 -0.067 0.000 1.333 120 S CA -0.479 57.673 58.200 -0.080 0.000 1.052 120 S CB 0.366 63.523 63.200 -0.071 0.000 0.884 120 S HN 0.386 nan 8.310 nan 0.000 0.506 121 D N 1.131 121.509 120.400 -0.036 0.000 2.265 121 D HA -0.140 4.500 4.640 0.001 0.000 0.208 121 D C 1.536 177.822 176.300 -0.023 0.000 0.977 121 D CA 1.147 55.137 54.000 -0.016 0.000 0.871 121 D CB -0.000 40.800 40.800 0.001 0.000 0.925 121 D HN 0.857 nan 8.370 nan 0.000 0.485 122 E N 0.466 120.646 120.200 -0.034 0.000 2.107 122 E HA -0.151 4.199 4.350 0.001 0.000 0.191 122 E C 1.982 178.557 176.600 -0.042 0.000 0.982 122 E CA 0.459 56.839 56.400 -0.033 0.000 0.809 122 E CB 0.159 29.838 29.700 -0.035 0.000 0.756 122 E HN 0.242 nan 8.360 nan 0.000 0.459 123 Q N 0.091 119.855 119.800 -0.060 0.000 2.187 123 Q HA -0.110 4.231 4.340 0.001 0.000 0.199 123 Q C 2.209 178.162 176.000 -0.077 0.000 0.957 123 Q CA 0.207 55.967 55.803 -0.072 0.000 0.857 123 Q CB 0.139 28.819 28.738 -0.096 0.000 0.929 123 Q HN 0.252 nan 8.270 nan 0.000 0.453 124 L N 1.400 122.575 121.223 -0.079 0.000 2.030 124 L HA -0.300 4.040 4.340 0.001 0.000 0.222 124 L C 2.335 179.189 176.870 -0.027 0.000 1.082 124 L CA 1.978 56.781 54.840 -0.062 0.000 0.785 124 L CB -1.036 41.018 42.059 -0.010 0.000 0.895 124 L HN 0.295 nan 8.230 nan 0.000 0.439 125 K N -0.120 120.270 120.400 -0.016 0.000 1.974 125 K HA -0.031 4.290 4.320 0.001 0.000 0.211 125 K C 0.916 177.507 176.600 -0.015 0.000 1.039 125 K CA 1.069 57.352 56.287 -0.007 0.000 0.947 125 K CB -0.222 32.275 32.500 -0.004 0.000 0.735 125 K HN 0.448 nan 8.250 nan 0.000 0.441 126 S N -0.980 114.707 115.700 -0.022 0.000 2.422 126 S HA 0.560 5.030 4.470 0.001 0.000 0.308 126 S C 0.498 175.076 174.600 -0.036 0.000 1.097 126 S CA -0.096 58.089 58.200 -0.024 0.000 1.099 126 S CB 1.621 64.809 63.200 -0.020 0.000 0.976 126 S HN 0.531 nan 8.310 nan 0.000 0.471 127 G N 1.935 110.712 108.800 -0.040 0.000 2.935 127 G HA2 -0.028 3.932 3.960 0.001 0.000 0.213 127 G HA3 -0.028 3.932 3.960 0.001 0.000 0.213 127 G C 0.465 175.327 174.900 -0.063 0.000 0.984 127 G CA 0.301 45.369 45.100 -0.052 0.000 0.790 127 G HN 2.175 nan 8.290 nan 0.000 0.538 128 T N -1.899 112.620 114.554 -0.058 0.000 4.331 128 T HA 0.169 4.519 4.350 0.001 0.000 0.323 128 T C 1.328 175.964 174.700 -0.107 0.000 0.836 128 T CA 1.391 63.456 62.100 -0.060 0.000 1.985 128 T CB -2.340 66.503 68.868 -0.040 0.000 1.919 128 T HN 2.647 nan 8.240 nan 0.000 0.905 129 A N -1.509 121.209 122.820 -0.169 0.000 1.574 129 A HA 0.287 4.608 4.320 0.001 0.000 0.304 129 A C 0.376 177.802 177.584 -0.264 0.000 0.927 129 A CA 0.475 52.328 52.037 -0.307 0.000 0.514 129 A CB -1.374 17.322 19.000 -0.508 0.000 1.812 129 A HN 1.853 nan 8.150 nan 0.000 0.245 130 S N 1.517 117.073 115.700 -0.240 0.000 2.596 130 S HA 0.579 5.050 4.470 0.001 0.000 0.318 130 S C 0.022 174.535 174.600 -0.145 0.000 1.097 130 S CA -0.334 57.762 58.200 -0.174 0.000 1.080 130 S CB 1.548 64.682 63.200 -0.110 0.000 0.991 130 S HN 1.301 nan 8.310 nan 0.000 0.471 131 V N 3.986 123.809 119.914 -0.153 0.000 2.439 131 V HA 0.530 4.651 4.120 0.001 0.000 0.282 131 V C -0.128 176.045 176.094 0.132 0.000 1.039 131 V CA -0.603 61.695 62.300 -0.004 0.000 0.913 131 V CB 1.465 33.250 31.823 -0.063 0.000 0.983 131 V HN 0.614 nan 8.190 nan 0.000 0.460 132 V N 3.733 123.887 119.914 0.400 0.000 2.540 132 V HA 0.401 4.522 4.120 0.001 0.000 0.302 132 V C -0.290 176.211 176.094 0.679 0.000 1.035 132 V CA -0.485 62.136 62.300 0.535 0.000 0.873 132 V CB 1.866 33.934 31.823 0.408 0.000 0.992 132 V HN 1.017 nan 8.190 nan 0.000 0.428 133 c N 6.730 125.693 118.600 0.605 0.000 2.322 133 c HA 0.649 5.219 4.570 0.001 0.000 0.324 133 c C -0.474 173.769 174.090 0.255 0.000 1.284 133 c CA -0.581 55.907 56.329 0.265 0.000 1.606 133 c CB 0.330 42.735 42.510 -0.175 0.000 2.251 133 c HN 0.882 nan 8.230 nan 0.000 0.502 134 L N 7.054 128.430 121.223 0.254 0.000 2.316 134 L HA 0.586 4.927 4.340 0.001 0.000 0.280 134 L C -1.419 175.599 176.870 0.246 0.000 1.006 134 L CA -0.415 54.615 54.840 0.317 0.000 0.836 134 L CB 1.204 43.566 42.059 0.505 0.000 1.221 134 L HN 0.622 nan 8.230 nan 0.000 0.418 135 L N 5.255 126.592 121.223 0.191 0.000 2.264 135 L HA 0.419 4.760 4.340 0.001 0.000 0.289 135 L C -0.066 177.020 176.870 0.360 0.000 1.044 135 L CA 0.068 54.989 54.840 0.133 0.000 0.807 135 L CB 1.133 43.116 42.059 -0.126 0.000 1.192 135 L HN 0.533 nan 8.230 nan 0.000 0.425 136 N N 2.855 121.761 118.700 0.343 0.000 2.321 136 N HA 0.365 5.105 4.740 0.001 0.000 0.299 136 N C -0.904 174.783 175.510 0.295 0.000 1.048 136 N CA -0.414 52.837 53.050 0.334 0.000 0.836 136 N CB 0.964 39.654 38.487 0.338 0.000 1.269 136 N HN 0.423 nan 8.380 nan 0.000 0.486 137 N N 1.946 120.753 118.700 0.178 0.000 2.607 137 N HA -0.235 4.506 4.740 0.001 0.000 0.285 137 N C -1.245 174.342 175.510 0.129 0.000 1.151 137 N CA 0.999 54.093 53.050 0.072 0.000 0.749 137 N CB -1.331 37.201 38.487 0.075 0.000 0.923 137 N HN 0.457 nan 8.380 nan 0.000 0.552 138 F N -0.951 119.054 119.950 0.091 0.000 2.611 138 F HA 0.851 5.378 4.527 0.001 0.000 0.324 138 F C -0.660 175.320 175.800 0.300 0.000 1.061 138 F CA -1.377 56.649 58.000 0.043 0.000 0.954 138 F CB 1.438 40.277 39.000 -0.269 0.000 1.301 138 F HN 0.068 nan 8.300 nan 0.000 0.482 139 Y N 1.694 122.258 120.300 0.439 0.000 2.521 139 Y HA 0.500 5.050 4.550 0.001 0.000 0.328 139 Y C -2.947 173.289 175.900 0.559 0.000 1.151 139 Y CA -2.005 56.373 58.100 0.464 0.000 1.054 139 Y CB 2.514 41.119 38.460 0.241 0.000 1.338 139 Y HN 0.546 nan 8.280 nan 0.000 0.453 140 P HA 0.146 nan 4.420 nan 0.000 0.297 140 P C 0.306 177.526 177.300 -0.133 0.000 1.303 140 P CA -0.092 62.416 63.100 -0.988 0.000 0.753 140 P CB 1.130 32.333 31.700 -0.828 0.000 1.281 141 R N -0.013 120.289 120.500 -0.330 0.000 2.105 141 R HA -0.115 4.225 4.340 0.001 0.000 0.239 141 R C 0.851 177.176 176.300 0.041 0.000 1.135 141 R CA 1.054 56.978 56.100 -0.293 0.000 0.967 141 R CB -0.672 29.248 30.300 -0.632 0.000 0.861 141 R HN 0.590 nan 8.270 nan 0.000 0.442 142 E N 0.413 120.578 120.200 -0.059 0.000 2.606 142 E HA 0.084 4.434 4.350 0.001 0.000 0.248 142 E C -1.409 175.188 176.600 -0.004 0.000 1.005 142 E CA 0.051 56.418 56.400 -0.056 0.000 0.946 142 E CB 0.291 29.920 29.700 -0.119 0.000 0.928 142 E HN 0.289 nan 8.360 nan 0.000 0.494 143 A N 5.308 128.113 122.820 -0.025 0.000 2.465 143 A HA 0.322 4.643 4.320 0.001 0.000 0.292 143 A C -1.053 176.466 177.584 -0.109 0.000 1.041 143 A CA -0.798 51.181 52.037 -0.096 0.000 0.718 143 A CB 1.333 20.106 19.000 -0.378 0.000 1.266 143 A HN 0.565 nan 8.150 nan 0.000 0.403 144 K N 2.254 122.590 120.400 -0.106 0.000 2.213 144 K HA 0.655 4.976 4.320 0.001 0.000 0.270 144 K C -1.250 175.275 176.600 -0.126 0.000 1.002 144 K CA -0.356 55.876 56.287 -0.093 0.000 0.868 144 K CB 1.295 33.752 32.500 -0.073 0.000 1.093 144 K HN 0.466 nan 8.250 nan 0.000 0.454 145 V N 4.317 124.157 119.914 -0.123 0.000 2.495 145 V HA 0.330 4.451 4.120 0.001 0.000 0.298 145 V C -0.615 175.377 176.094 -0.171 0.000 1.031 145 V CA -0.843 61.339 62.300 -0.197 0.000 0.871 145 V CB 1.633 33.321 31.823 -0.226 0.000 0.988 145 V HN 0.731 nan 8.190 nan 0.000 0.432 146 Q N 2.954 122.620 119.800 -0.224 0.000 2.290 146 Q HA 0.341 4.682 4.340 0.001 0.000 0.269 146 Q C -1.391 174.517 176.000 -0.154 0.000 1.016 146 Q CA -0.309 55.424 55.803 -0.116 0.000 0.754 146 Q CB 2.295 30.993 28.738 -0.067 0.000 1.247 146 Q HN 0.763 nan 8.270 nan 0.000 0.451 147 W N 2.832 124.132 121.300 0.001 0.000 2.261 147 W HA 0.305 4.966 4.660 0.000 0.000 0.323 147 W C 0.596 177.100 176.519 -0.026 0.000 1.243 147 W CA -0.171 57.179 57.345 0.008 0.000 1.210 147 W CB 0.941 30.422 29.460 0.035 0.000 1.149 147 W HN 0.091 nan 8.180 nan 0.000 0.562 148 K N 2.913 123.450 120.400 0.228 0.000 2.507 148 K HA 0.451 4.771 4.320 0.001 0.000 0.252 148 K C -1.492 175.096 176.600 -0.020 0.000 0.943 148 K CA -0.934 55.387 56.287 0.057 0.000 0.808 148 K CB 2.224 34.715 32.500 -0.014 0.000 1.142 148 K HN 0.148 nan 8.250 nan 0.000 0.426 149 V N 3.299 123.121 119.914 -0.152 0.000 2.334 149 V HA 0.095 4.215 4.120 0.001 0.000 0.281 149 V C -0.105 175.730 176.094 -0.432 0.000 1.016 149 V CA -0.465 61.578 62.300 -0.428 0.000 0.832 149 V CB 0.971 32.489 31.823 -0.508 0.000 0.999 149 V HN 0.834 nan 8.190 nan 0.000 0.439 150 D N 4.447 124.612 120.400 -0.391 0.000 2.723 150 D HA -0.192 4.448 4.640 0.001 0.000 0.236 150 D C 0.871 177.079 176.300 -0.154 0.000 1.138 150 D CA 1.174 55.033 54.000 -0.235 0.000 0.676 150 D CB -0.911 39.791 40.800 -0.163 0.000 1.069 150 D HN 0.843 nan 8.370 nan 0.000 0.430 151 N N -2.807 115.810 118.700 -0.139 0.000 2.909 151 N HA -0.218 4.522 4.740 0.001 0.000 0.242 151 N C -0.153 175.309 175.510 -0.080 0.000 0.975 151 N CA 1.359 54.355 53.050 -0.091 0.000 0.921 151 N CB -1.113 37.332 38.487 -0.070 0.000 1.112 151 N HN 0.596 nan 8.380 nan 0.000 0.581 152 A N 0.494 123.250 122.820 -0.106 0.000 2.274 152 A HA 0.608 4.928 4.320 0.001 0.000 0.309 152 A C 0.443 177.992 177.584 -0.059 0.000 1.226 152 A CA -0.507 51.479 52.037 -0.085 0.000 0.853 152 A CB 0.512 19.444 19.000 -0.114 0.000 1.146 152 A HN 0.235 nan 8.150 nan 0.000 0.518 153 L N 2.212 123.418 121.223 -0.028 0.000 2.513 153 L HA 0.098 4.439 4.340 0.001 0.000 0.272 153 L C 0.573 177.454 176.870 0.018 0.000 1.187 153 L CA -0.043 54.800 54.840 0.004 0.000 0.895 153 L CB 0.333 42.394 42.059 0.004 0.000 1.147 153 L HN 0.761 nan 8.230 nan 0.000 0.483 154 Q N 2.258 122.098 119.800 0.067 0.000 2.214 154 Q HA 0.577 4.917 4.340 0.001 0.000 0.251 154 Q C -0.715 175.338 176.000 0.087 0.000 0.936 154 Q CA -0.301 55.545 55.803 0.071 0.000 0.894 154 Q CB 1.918 30.725 28.738 0.115 0.000 1.252 154 Q HN 0.702 nan 8.270 nan 0.000 0.448 155 S N -0.100 115.634 115.700 0.057 0.000 2.542 155 S HA 0.617 5.087 4.470 0.001 0.000 0.276 155 S C 0.156 174.778 174.600 0.037 0.000 1.148 155 S CA -0.255 57.979 58.200 0.057 0.000 0.886 155 S CB 1.165 64.391 63.200 0.042 0.000 1.109 155 S HN 1.266 nan 8.310 nan 0.000 0.458 156 G N 2.028 110.852 108.800 0.040 0.000 2.179 156 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 156 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 156 G C 0.027 174.935 174.900 0.014 0.000 0.977 156 G CA 0.408 45.524 45.100 0.025 0.000 0.641 156 G HN 1.748 nan 8.290 nan 0.000 0.533 157 N N -0.359 118.344 118.700 0.005 0.000 2.517 157 N HA 0.414 5.154 4.740 0.001 0.000 0.285 157 N C -0.169 175.303 175.510 -0.064 0.000 1.528 157 N CA 0.468 53.502 53.050 -0.027 0.000 0.892 157 N CB 0.183 38.648 38.487 -0.038 0.000 1.356 157 N HN 0.930 nan 8.380 nan 0.000 0.495 158 S N -1.174 114.517 115.700 -0.015 0.000 2.550 158 S HA 0.604 5.075 4.470 0.001 0.000 0.270 158 S C -1.105 173.536 174.600 0.069 0.000 1.145 158 S CA -0.800 57.401 58.200 0.002 0.000 0.852 158 S CB 2.263 65.493 63.200 0.050 0.000 1.119 158 S HN 0.133 nan 8.310 nan 0.000 0.465 159 Q N 0.309 120.160 119.800 0.084 0.000 2.394 159 Q HA 0.592 4.932 4.340 0.001 0.000 0.273 159 Q C -1.210 174.863 176.000 0.123 0.000 1.089 159 Q CA -0.616 55.239 55.803 0.086 0.000 0.812 159 Q CB 2.619 31.390 28.738 0.054 0.000 1.353 159 Q HN 0.779 nan 8.270 nan 0.000 0.438 160 E N 0.292 120.556 120.200 0.107 0.000 2.212 160 E HA 0.629 4.980 4.350 0.001 0.000 0.270 160 E C -1.401 175.256 176.600 0.096 0.000 0.956 160 E CA -0.445 56.024 56.400 0.115 0.000 0.825 160 E CB 1.746 31.505 29.700 0.099 0.000 1.167 160 E HN 0.342 nan 8.360 nan 0.000 0.400 161 S N 1.806 117.570 115.700 0.108 0.000 2.614 161 S HA 0.408 4.878 4.470 0.001 0.000 0.275 161 S C -1.623 173.046 174.600 0.116 0.000 1.161 161 S CA -0.663 57.594 58.200 0.095 0.000 0.969 161 S CB 1.106 64.357 63.200 0.085 0.000 1.059 161 S HN 0.242 nan 8.310 nan 0.000 0.482 162 V N 3.749 123.727 119.914 0.106 0.000 2.513 162 V HA 0.532 4.652 4.120 0.001 0.000 0.299 162 V C 0.892 177.060 176.094 0.123 0.000 1.035 162 V CA -0.644 61.734 62.300 0.131 0.000 0.889 162 V CB 1.755 33.639 31.823 0.103 0.000 0.988 162 V HN 0.865 nan 8.190 nan 0.000 0.440 163 T N 2.736 117.372 114.554 0.137 0.000 2.828 163 T HA 0.258 4.608 4.350 0.001 0.000 0.290 163 T C 0.060 174.848 174.700 0.147 0.000 1.019 163 T CA -0.061 62.103 62.100 0.107 0.000 1.031 163 T CB 1.085 70.000 68.868 0.078 0.000 1.001 163 T HN 0.845 nan 8.240 nan 0.000 0.531 164 E N 1.034 121.288 120.200 0.091 0.000 2.369 164 E HA 0.185 4.535 4.350 0.001 0.000 0.255 164 E C -0.274 176.311 176.600 -0.025 0.000 1.172 164 E CA -0.223 56.234 56.400 0.096 0.000 0.932 164 E CB 0.521 30.246 29.700 0.043 0.000 1.040 164 E HN 0.544 nan 8.360 nan 0.000 0.454 165 Q N 1.613 121.333 119.800 -0.132 0.000 2.239 165 Q HA -0.029 4.311 4.340 0.001 0.000 0.286 165 Q C -0.872 174.978 176.000 -0.249 0.000 1.102 165 Q CA 0.174 55.697 55.803 -0.467 0.000 0.936 165 Q CB 0.255 28.766 28.738 -0.379 0.000 1.127 165 Q HN 0.438 nan 8.270 nan 0.000 0.380 166 D N 1.349 121.597 120.400 -0.252 0.000 2.472 166 D HA -0.076 4.564 4.640 0.001 0.000 0.237 166 D C 0.710 176.943 176.300 -0.112 0.000 1.141 166 D CA 0.826 54.741 54.000 -0.141 0.000 0.875 166 D CB 0.861 41.587 40.800 -0.123 0.000 1.192 166 D HN 0.658 nan 8.370 nan 0.000 0.450 167 S N 2.352 118.013 115.700 -0.065 0.000 2.489 167 S HA -0.052 4.418 4.470 0.001 0.000 0.228 167 S C 1.251 175.834 174.600 -0.029 0.000 0.995 167 S CA 0.504 58.682 58.200 -0.037 0.000 0.934 167 S CB 0.082 63.274 63.200 -0.013 0.000 0.771 167 S HN 0.427 nan 8.310 nan 0.000 0.522 168 K N 1.545 121.923 120.400 -0.037 0.000 2.102 168 K HA 0.056 4.376 4.320 0.001 0.000 0.206 168 K C 1.318 177.891 176.600 -0.045 0.000 1.031 168 K CA 1.272 57.542 56.287 -0.028 0.000 0.962 168 K CB -0.266 32.222 32.500 -0.019 0.000 0.811 168 K HN 0.520 nan 8.250 nan 0.000 0.453 169 D N -0.570 119.793 120.400 -0.061 0.000 2.349 169 D HA 0.067 4.707 4.640 0.001 0.000 0.214 169 D C -0.017 176.208 176.300 -0.125 0.000 1.063 169 D CA -0.013 53.943 54.000 -0.074 0.000 0.847 169 D CB 0.611 41.380 40.800 -0.052 0.000 0.933 169 D HN -0.068 nan 8.370 nan 0.000 0.513 170 S N -0.984 114.621 115.700 -0.158 0.000 3.476 170 S HA -0.190 4.280 4.470 0.001 0.000 0.309 170 S C 0.573 174.979 174.600 -0.323 0.000 1.222 170 S CA 1.045 59.100 58.200 -0.241 0.000 0.922 170 S CB -2.399 60.655 63.200 -0.243 0.000 1.023 170 S HN 0.851 nan 8.310 nan 0.000 0.591 171 T N -1.454 112.940 114.554 -0.266 0.000 2.884 171 T HA 0.768 5.119 4.350 0.001 0.000 0.277 171 T C -0.220 174.204 174.700 -0.459 0.000 0.976 171 T CA -0.565 61.390 62.100 -0.241 0.000 0.956 171 T CB 0.987 69.792 68.868 -0.106 0.000 1.113 171 T HN 0.166 nan 8.240 nan 0.000 0.554 172 Y N -1.032 119.039 120.300 -0.381 0.000 2.630 172 Y HA 0.666 5.217 4.550 0.001 0.000 0.337 172 Y C 0.306 175.797 175.900 -0.682 0.000 1.051 172 Y CA -0.974 56.808 58.100 -0.529 0.000 1.121 172 Y CB 2.575 40.624 38.460 -0.684 0.000 1.299 172 Y HN 0.718 nan 8.280 nan 0.000 0.498 173 S N 1.696 117.321 115.700 -0.125 0.000 2.575 173 S HA 0.592 5.063 4.470 0.001 0.000 0.278 173 S C -1.696 173.074 174.600 0.283 0.000 1.139 173 S CA -0.646 57.621 58.200 0.112 0.000 0.954 173 S CB 1.265 64.530 63.200 0.107 0.000 1.054 173 S HN 0.558 nan 8.310 nan 0.000 0.483 174 L N 2.583 124.105 121.223 0.498 0.000 2.362 174 L HA 0.838 5.178 4.340 0.001 0.000 0.271 174 L C -0.573 176.448 176.870 0.252 0.000 1.002 174 L CA -0.190 54.863 54.840 0.354 0.000 0.818 174 L CB 2.006 44.302 42.059 0.396 0.000 1.298 174 L HN 0.633 nan 8.230 nan 0.000 0.420 175 S N 2.327 118.148 115.700 0.201 0.000 2.519 175 S HA 0.593 5.063 4.470 0.001 0.000 0.309 175 S C -1.028 173.693 174.600 0.201 0.000 1.100 175 S CA -0.430 57.889 58.200 0.199 0.000 1.059 175 S CB 1.463 64.763 63.200 0.165 0.000 1.008 175 S HN 0.660 nan 8.310 nan 0.000 0.478 176 S N 3.317 119.173 115.700 0.259 0.000 2.596 176 S HA 0.640 5.111 4.470 0.001 0.000 0.318 176 S C -0.530 174.362 174.600 0.486 0.000 1.097 176 S CA -0.461 57.945 58.200 0.343 0.000 1.080 176 S CB 0.938 64.343 63.200 0.342 0.000 0.991 176 S HN 0.918 nan 8.310 nan 0.000 0.471 177 T N 3.796 118.540 114.554 0.315 0.000 2.792 177 T HA 0.619 4.969 4.350 0.001 0.000 0.280 177 T C -0.723 173.952 174.700 -0.041 0.000 0.990 177 T CA -0.765 61.445 62.100 0.183 0.000 0.960 177 T CB 1.085 70.010 68.868 0.094 0.000 0.939 177 T HN 0.504 nan 8.240 nan 0.000 0.439 178 L N 4.146 125.125 121.223 -0.408 0.000 2.264 178 L HA 0.621 4.962 4.340 0.001 0.000 0.289 178 L C -0.092 176.564 176.870 -0.357 0.000 1.044 178 L CA 0.214 54.652 54.840 -0.671 0.000 0.807 178 L CB 1.414 42.572 42.059 -1.501 0.000 1.192 178 L HN 0.852 nan 8.230 nan 0.000 0.425 179 T N 6.241 120.665 114.554 -0.218 0.000 2.779 179 T HA 0.597 4.947 4.350 0.001 0.000 0.280 179 T C 0.284 174.924 174.700 -0.099 0.000 0.987 179 T CA -0.246 61.770 62.100 -0.140 0.000 0.966 179 T CB 0.933 69.748 68.868 -0.089 0.000 0.933 179 T HN 0.516 nan 8.240 nan 0.000 0.442 180 L N 1.651 122.830 121.223 -0.074 0.000 2.845 180 L HA 0.776 5.117 4.340 0.001 0.000 0.223 180 L C 0.195 177.070 176.870 0.007 0.000 1.981 180 L CA -0.901 53.938 54.840 -0.001 0.000 2.671 180 L CB 0.544 42.653 42.059 0.083 0.000 2.610 180 L HN 0.694 nan 8.230 nan 0.000 0.629 181 S N -2.015 113.717 115.700 0.054 0.000 2.565 181 S HA 0.290 4.760 4.470 0.001 0.000 0.269 181 S C -0.023 174.635 174.600 0.097 0.000 1.153 181 S CA -0.785 57.442 58.200 0.045 0.000 0.835 181 S CB 1.985 65.212 63.200 0.046 0.000 1.122 181 S HN 0.423 nan 8.310 nan 0.000 0.462 182 K N 0.645 121.088 120.400 0.072 0.000 2.032 182 K HA -0.124 4.197 4.320 0.001 0.000 0.209 182 K C 2.152 178.835 176.600 0.139 0.000 1.048 182 K CA 1.735 58.093 56.287 0.118 0.000 0.927 182 K CB -0.827 31.714 32.500 0.069 0.000 0.712 182 K HN 0.784 nan 8.250 nan 0.000 0.441 183 A N 1.299 124.172 122.820 0.087 0.000 1.933 183 A HA -0.171 4.149 4.320 0.001 0.000 0.218 183 A C 1.722 179.348 177.584 0.070 0.000 1.175 183 A CA 1.822 53.897 52.037 0.063 0.000 0.628 183 A CB -0.284 18.740 19.000 0.040 0.000 0.814 183 A HN 0.348 nan 8.150 nan 0.000 0.444 184 D N -2.345 118.123 120.400 0.113 0.000 2.249 184 D HA -0.045 4.596 4.640 0.001 0.000 0.205 184 D C 1.517 177.969 176.300 0.253 0.000 0.962 184 D CA 0.799 54.888 54.000 0.147 0.000 0.860 184 D CB -0.090 40.809 40.800 0.165 0.000 0.955 184 D HN 0.574 nan 8.370 nan 0.000 0.505 185 Y N 2.058 122.440 120.300 0.137 0.000 2.314 185 Y HA -0.056 4.495 4.550 0.000 0.000 0.293 185 Y C 1.832 177.848 175.900 0.194 0.000 1.129 185 Y CA 1.282 59.495 58.100 0.188 0.000 1.201 185 Y CB 0.131 38.619 38.460 0.047 0.000 0.999 185 Y HN -0.109 nan 8.280 nan 0.000 0.541 186 E N -0.318 119.893 120.200 0.018 0.000 2.371 186 E HA -0.090 4.260 4.350 0.001 0.000 0.194 186 E C 1.674 178.203 176.600 -0.117 0.000 1.012 186 E CA 0.369 56.721 56.400 -0.080 0.000 0.860 186 E CB 0.063 29.765 29.700 0.003 0.000 0.811 186 E HN 0.437 nan 8.360 nan 0.000 0.502 187 K N 0.071 120.367 120.400 -0.174 0.000 2.432 187 K HA 0.017 4.337 4.320 0.001 0.000 0.196 187 K C 0.225 176.478 176.600 -0.580 0.000 1.038 187 K CA 0.501 56.567 56.287 -0.367 0.000 0.986 187 K CB 0.253 32.475 32.500 -0.464 0.000 0.782 187 K HN 0.122 nan 8.250 nan 0.000 0.485 188 H N -0.500 118.539 119.070 -0.052 0.000 2.622 188 H HA 0.247 4.804 4.556 0.001 0.000 0.363 188 H C 0.479 175.725 175.328 -0.137 0.000 1.151 188 H CA -0.623 55.339 56.048 -0.144 0.000 1.184 188 H CB 1.971 31.556 29.762 -0.294 0.000 1.643 188 H HN -0.213 nan 8.280 nan 0.000 0.531 189 K N 1.138 121.507 120.400 -0.052 0.000 2.054 189 K HA 0.114 4.434 4.320 0.001 0.000 0.207 189 K C 0.403 176.945 176.600 -0.097 0.000 1.031 189 K CA 0.581 56.842 56.287 -0.044 0.000 0.952 189 K CB 0.215 32.691 32.500 -0.039 0.000 0.775 189 K HN 0.219 nan 8.250 nan 0.000 0.447 190 V N 2.273 122.060 119.914 -0.212 0.000 2.498 190 V HA 0.100 4.220 4.120 0.001 0.000 0.279 190 V C -0.708 175.080 176.094 -0.510 0.000 1.048 190 V CA -0.349 61.801 62.300 -0.249 0.000 0.967 190 V CB 0.212 31.935 31.823 -0.168 0.000 0.988 190 V HN 0.142 nan 8.190 nan 0.000 0.473 191 Y N 2.926 122.992 120.300 -0.391 0.000 2.376 191 Y HA 0.698 5.249 4.550 0.000 0.000 0.326 191 Y C 0.374 176.138 175.900 -0.225 0.000 0.970 191 Y CA -0.266 57.611 58.100 -0.371 0.000 1.248 191 Y CB 1.717 39.737 38.460 -0.732 0.000 1.117 191 Y HN 0.797 nan 8.280 nan 0.000 0.476 192 A N 1.731 124.575 122.820 0.040 0.000 2.354 192 A HA 0.769 5.090 4.320 0.001 0.000 0.321 192 A C -1.211 176.400 177.584 0.045 0.000 1.125 192 A CA -0.705 51.355 52.037 0.038 0.000 0.799 192 A CB 1.226 20.205 19.000 -0.035 0.000 1.293 192 A HN 0.798 nan 8.150 nan 0.000 0.452 193 c N 1.307 119.825 118.600 -0.137 0.000 2.407 193 c HA 0.645 5.215 4.570 0.001 0.000 0.328 193 c C -0.513 173.391 174.090 -0.311 0.000 1.137 193 c CA -0.385 55.677 56.329 -0.446 0.000 1.390 193 c CB -0.435 41.695 42.510 -0.633 0.000 1.989 193 c HN 0.914 nan 8.230 nan 0.000 0.432 194 E N 3.983 124.014 120.200 -0.281 0.000 2.156 194 E HA 0.633 4.984 4.350 0.001 0.000 0.279 194 E C -1.141 175.334 176.600 -0.210 0.000 0.965 194 E CA -0.307 55.976 56.400 -0.196 0.000 0.789 194 E CB 1.640 31.260 29.700 -0.134 0.000 1.098 194 E HN 0.651 nan 8.360 nan 0.000 0.397 195 V N 3.509 123.314 119.914 -0.181 0.000 2.540 195 V HA 0.387 4.507 4.120 0.001 0.000 0.302 195 V C -0.178 175.843 176.094 -0.122 0.000 1.035 195 V CA -0.683 61.513 62.300 -0.175 0.000 0.873 195 V CB 1.948 33.647 31.823 -0.207 0.000 0.992 195 V HN 0.836 nan 8.190 nan 0.000 0.428 196 T N 1.154 115.647 114.554 -0.102 0.000 2.824 196 T HA 0.792 5.143 4.350 0.001 0.000 0.282 196 T C -0.920 173.769 174.700 -0.018 0.000 0.993 196 T CA -0.698 61.366 62.100 -0.060 0.000 0.967 196 T CB 1.566 70.395 68.868 -0.064 0.000 0.960 196 T HN 0.897 nan 8.240 nan 0.000 0.441 197 H N 0.654 119.656 119.070 -0.114 0.000 3.079 197 H HA 0.330 4.886 4.556 0.001 0.000 0.356 197 H C 0.815 176.112 175.328 -0.052 0.000 1.221 197 H CA -0.534 55.451 56.048 -0.105 0.000 1.185 197 H CB 1.922 31.595 29.762 -0.148 0.000 1.882 197 H HN 0.606 nan 8.280 nan 0.000 0.543 198 Q N 2.192 121.677 119.800 -0.524 0.000 2.197 198 Q HA -0.111 4.229 4.340 0.001 0.000 0.207 198 Q C 1.803 177.800 176.000 -0.005 0.000 0.984 198 Q CA 1.872 57.530 55.803 -0.242 0.000 0.869 198 Q CB -0.032 28.535 28.738 -0.285 0.000 0.906 198 Q HN 0.842 nan 8.270 nan 0.000 0.426 199 G N -0.586 108.371 108.800 0.260 0.000 2.572 199 G HA2 -0.029 3.932 3.960 0.001 0.000 0.216 199 G HA3 -0.029 3.932 3.960 0.001 0.000 0.216 199 G C 0.342 175.332 174.900 0.151 0.000 1.133 199 G CA -0.086 45.170 45.100 0.261 0.000 0.791 199 G HN 0.036 nan 8.290 nan 0.000 0.538 200 L N 1.089 122.393 121.223 0.136 0.000 2.436 200 L HA 0.315 4.656 4.340 0.001 0.000 0.265 200 L C 1.621 178.507 176.870 0.026 0.000 1.168 200 L CA 0.062 54.934 54.840 0.053 0.000 0.815 200 L CB 1.201 43.275 42.059 0.026 0.000 1.109 200 L HN -0.001 nan 8.230 nan 0.000 0.462 201 S N 0.439 116.144 115.700 0.009 0.000 2.371 201 S HA -0.005 4.466 4.470 0.001 0.000 0.224 201 S C 0.589 175.185 174.600 -0.008 0.000 1.029 201 S CA 0.940 59.140 58.200 0.001 0.000 0.978 201 S CB 0.036 63.234 63.200 -0.004 0.000 0.833 201 S HN 0.822 nan 8.310 nan 0.000 0.466 202 S N -0.131 115.560 115.700 -0.015 0.000 2.587 202 S HA 0.456 4.926 4.470 0.001 0.000 0.269 202 S C -3.469 171.111 174.600 -0.033 0.000 1.154 202 S CA -1.636 56.550 58.200 -0.023 0.000 0.824 202 S CB 0.746 63.931 63.200 -0.024 0.000 1.118 202 S HN -0.051 nan 8.310 nan 0.000 0.462 203 P HA 0.127 nan 4.420 nan 0.000 0.260 203 P C -0.684 176.577 177.300 -0.064 0.000 1.172 203 P CA 0.051 63.118 63.100 -0.055 0.000 0.760 203 P CB 0.107 31.773 31.700 -0.057 0.000 0.773 204 V N 3.874 123.740 119.914 -0.080 0.000 2.472 204 V HA 0.465 4.586 4.120 0.001 0.000 0.290 204 V C 0.749 176.777 176.094 -0.111 0.000 1.037 204 V CA -0.036 62.209 62.300 -0.091 0.000 0.908 204 V CB 1.773 33.533 31.823 -0.104 0.000 0.985 204 V HN 0.684 nan 8.190 nan 0.000 0.454 205 T N 5.037 119.531 114.554 -0.100 0.000 2.876 205 T HA 0.551 4.902 4.350 0.001 0.000 0.289 205 T C -1.007 173.636 174.700 -0.094 0.000 1.014 205 T CA -0.725 61.311 62.100 -0.106 0.000 0.986 205 T CB 1.175 69.991 68.868 -0.086 0.000 1.021 205 T HN 0.622 nan 8.240 nan 0.000 0.458 206 K N 2.990 123.333 120.400 -0.095 0.000 2.471 206 K HA 0.631 4.951 4.320 0.001 0.000 0.252 206 K C -0.899 175.705 176.600 0.007 0.000 0.938 206 K CA -0.764 55.488 56.287 -0.058 0.000 0.796 206 K CB 2.096 34.536 32.500 -0.099 0.000 1.161 206 K HN 0.847 nan 8.250 nan 0.000 0.425 207 S N 1.394 117.129 115.700 0.058 0.000 2.720 207 S HA 0.820 5.291 4.470 0.001 0.000 0.287 207 S C -0.973 173.766 174.600 0.232 0.000 1.168 207 S CA -0.925 57.340 58.200 0.108 0.000 0.832 207 S CB 1.251 64.455 63.200 0.006 0.000 1.166 207 S HN 0.525 nan 8.310 nan 0.000 0.493 208 F N -0.967 119.065 119.950 0.136 0.000 2.641 208 F HA 0.745 5.273 4.527 0.001 0.000 0.308 208 F C -1.307 174.596 175.800 0.170 0.000 1.105 208 F CA -1.031 57.049 58.000 0.132 0.000 0.964 208 F CB 0.859 39.941 39.000 0.137 0.000 1.294 208 F HN 0.573 nan 8.300 nan 0.000 0.442 209 N N 1.892 120.762 118.700 0.283 0.000 2.455 209 N HA 0.313 5.053 4.740 0.001 0.000 0.280 209 N C -0.829 174.887 175.510 0.342 0.000 1.055 209 N CA -0.778 52.380 53.050 0.180 0.000 0.961 209 N CB 1.142 39.701 38.487 0.120 0.000 1.121 209 N HN 0.713 nan 8.380 nan 0.000 0.476 210 R N 2.236 122.907 120.500 0.286 0.000 2.522 210 R HA 0.152 4.492 4.340 0.001 0.000 0.284 210 R C 0.563 176.974 176.300 0.186 0.000 1.032 210 R CA 0.928 57.208 56.100 0.300 0.000 1.049 210 R CB -0.112 30.254 30.300 0.111 0.000 0.956 210 R HN 0.847 nan 8.270 nan 0.000 0.422 211 G N 3.002 111.916 108.800 0.190 0.000 2.179 211 G HA2 -0.296 3.664 3.960 0.001 0.000 0.257 211 G HA3 -0.296 3.664 3.960 0.001 0.000 0.257 211 G C 0.426 175.390 174.900 0.106 0.000 1.010 211 G CA 0.604 45.777 45.100 0.121 0.000 0.736 211 G HN 0.786 nan 8.290 nan 0.000 0.513 212 E N -1.550 118.731 120.200 0.135 0.000 2.399 212 E HA 0.298 4.648 4.350 0.001 0.000 0.205 212 E C 1.257 177.914 176.600 0.095 0.000 0.906 212 E CA 0.563 57.028 56.400 0.108 0.000 0.998 212 E CB 0.331 30.105 29.700 0.123 0.000 1.002 212 E HN 0.805 nan 8.360 nan 0.000 0.501 213 C N 0.000 119.362 119.300 0.104 0.000 2.653 213 C HA 0.000 4.460 4.460 0.001 0.000 0.325 213 C CA 0.000 59.059 59.018 0.068 0.000 1.963 213 C CB 0.000 27.769 27.740 0.049 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568