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 2vgd_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQTcLTSSQT GTNNGFYYSF WKDSPGTVNF cLQSGGRYTS NWSGINNWVG DATA SEQUENCE GKGWQTGSRR NITYSGSFNS PGNGYLALYG WTTNPLVEYY VVDSWGSWRP DATA SEQUENCE PGSDGTFLGT VNSDGGTYDI YRAQRVNAPS IIGNATFYQY WSVRQSKRVG DATA SEQUENCE GTITTGNHFD AWASVGLNLG THNYQIMATE GYQSSGSSDI TVSEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.561 177.584 -0.038 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 Q N 0.568 120.341 119.800 -0.046 0.000 2.282 3 Q HA 0.715 5.057 4.340 0.004 0.000 0.260 3 Q C -1.333 174.628 176.000 -0.066 0.000 0.964 3 Q CA -0.289 55.474 55.803 -0.068 0.000 0.880 3 Q CB 1.657 30.352 28.738 -0.072 0.000 1.286 3 Q HN 0.654 nan 8.270 nan 0.000 0.445 4 T N 3.650 118.150 114.554 -0.090 0.000 2.892 4 T HA 0.357 4.709 4.350 0.004 0.000 0.311 4 T C -0.881 173.754 174.700 -0.109 0.000 1.033 4 T CA -0.393 61.659 62.100 -0.081 0.000 0.991 4 T CB 0.382 69.206 68.868 -0.073 0.000 0.981 4 T HN 0.624 nan 8.240 nan 0.000 0.457 5 c N 4.695 123.245 118.600 -0.083 0.000 2.369 5 c HA 0.645 5.217 4.570 0.004 0.000 0.358 5 c C 0.294 174.363 174.090 -0.036 0.000 1.274 5 c CA -0.902 55.373 56.329 -0.090 0.000 1.935 5 c CB -0.799 41.661 42.510 -0.083 0.000 2.431 5 c HN 0.743 nan 8.230 nan 0.000 0.545 6 L N 3.235 124.445 121.223 -0.022 0.000 2.342 6 L HA 0.603 4.945 4.340 0.004 0.000 0.271 6 L C 1.058 177.999 176.870 0.118 0.000 1.008 6 L CA -0.129 54.767 54.840 0.093 0.000 0.818 6 L CB 2.058 44.247 42.059 0.216 0.000 1.296 6 L HN 0.865 nan 8.230 nan 0.000 0.427 7 T N -4.057 110.641 114.554 0.241 0.000 2.986 7 T HA 0.152 4.504 4.350 0.004 0.000 0.264 7 T C 0.401 175.273 174.700 0.287 0.000 0.964 7 T CA 0.011 62.261 62.100 0.249 0.000 0.895 7 T CB 0.319 69.241 68.868 0.089 0.000 1.163 7 T HN 0.528 nan 8.240 nan 0.000 0.517 8 S N 0.900 116.744 115.700 0.240 0.000 2.536 8 S HA 0.682 5.155 4.470 0.004 0.000 0.298 8 S C -0.297 174.169 174.600 -0.223 0.000 1.083 8 S CA -0.665 57.511 58.200 -0.040 0.000 0.995 8 S CB 1.729 64.910 63.200 -0.033 0.000 1.058 8 S HN 0.185 nan 8.310 nan 0.000 0.488 9 S N 1.847 117.234 115.700 -0.522 0.000 2.642 9 S HA 0.150 4.622 4.470 0.004 0.000 0.308 9 S C -0.073 174.416 174.600 -0.184 0.000 1.255 9 S CA 0.091 57.958 58.200 -0.555 0.000 1.057 9 S CB -0.249 62.752 63.200 -0.332 0.000 0.785 9 S HN 0.752 nan 8.310 nan 0.000 0.500 10 Q N 0.958 120.708 119.800 -0.083 0.000 2.527 10 Q HA 0.476 4.818 4.340 0.004 0.000 0.280 10 Q C -1.208 174.789 176.000 -0.005 0.000 0.977 10 Q CA -0.696 55.139 55.803 0.054 0.000 0.837 10 Q CB 1.719 30.589 28.738 0.220 0.000 1.454 10 Q HN 0.750 nan 8.270 nan 0.000 0.387 11 T N -0.907 113.540 114.554 -0.179 0.000 2.916 11 T HA 1.005 5.357 4.350 0.004 0.000 0.292 11 T C 0.122 174.350 174.700 -0.786 0.000 1.064 11 T CA 0.077 61.815 62.100 -0.603 0.000 1.011 11 T CB 2.036 70.671 68.868 -0.388 0.000 1.152 11 T HN 0.964 nan 8.240 nan 0.000 0.510 12 G N 0.217 108.182 108.800 -1.390 0.000 2.399 12 G HA2 0.500 4.462 3.960 0.004 0.000 0.256 12 G HA3 0.500 4.462 3.960 0.004 0.000 0.256 12 G C -1.330 173.185 174.900 -0.642 0.000 1.236 12 G CA -0.443 44.210 45.100 -0.744 0.000 0.914 12 G HN 0.944 nan 8.290 nan 0.000 0.482 13 T N 1.124 115.640 114.554 -0.063 0.000 2.876 13 T HA 0.674 5.026 4.350 0.004 0.000 0.289 13 T C -0.782 174.097 174.700 0.299 0.000 1.014 13 T CA -0.720 61.463 62.100 0.137 0.000 0.986 13 T CB 1.655 70.590 68.868 0.111 0.000 1.021 13 T HN 0.680 nan 8.240 nan 0.000 0.458 14 N N 2.507 121.393 118.700 0.310 0.000 2.478 14 N HA 0.115 4.857 4.740 0.004 0.000 0.291 14 N C -0.686 174.948 175.510 0.207 0.000 1.090 14 N CA -0.370 52.813 53.050 0.220 0.000 0.911 14 N CB 0.985 39.551 38.487 0.131 0.000 1.546 14 N HN 0.631 nan 8.380 nan 0.000 0.500 15 N N 2.620 121.412 118.700 0.154 0.000 2.721 15 N HA -0.198 4.544 4.740 0.004 0.000 0.249 15 N C 0.802 176.444 175.510 0.220 0.000 1.072 15 N CA 1.609 54.758 53.050 0.166 0.000 0.710 15 N CB -1.321 37.257 38.487 0.152 0.000 0.993 15 N HN 1.041 nan 8.380 nan 0.000 0.547 16 G N -2.021 106.850 108.800 0.118 0.000 2.176 16 G HA2 -0.315 3.647 3.960 0.004 0.000 0.253 16 G HA3 -0.315 3.647 3.960 0.004 0.000 0.253 16 G C -0.142 174.594 174.900 -0.273 0.000 0.979 16 G CA 0.357 45.425 45.100 -0.053 0.000 0.641 16 G HN 0.393 nan 8.290 nan 0.000 0.530 17 F N -0.335 119.614 119.950 -0.002 0.000 2.520 17 F HA 0.619 5.146 4.527 0.000 0.000 0.322 17 F C 0.398 176.220 175.800 0.037 0.000 1.103 17 F CA -1.569 56.385 58.000 -0.077 0.000 0.926 17 F CB 1.194 40.126 39.000 -0.114 0.000 1.154 17 F HN 0.145 nan 8.300 nan 0.000 0.453 18 Y N 4.221 124.536 120.300 0.025 0.000 2.578 18 Y HA 0.254 4.802 4.550 -0.003 0.000 0.339 18 Y C -0.794 175.175 175.900 0.116 0.000 1.231 18 Y CA -0.537 57.575 58.100 0.020 0.000 1.461 18 Y CB 0.279 38.730 38.460 -0.014 0.000 1.323 18 Y HN 0.496 nan 8.280 nan 0.000 0.590 19 Y N 1.572 121.417 120.300 -0.759 0.000 2.553 19 Y HA 0.677 5.231 4.550 0.006 0.000 0.347 19 Y C -1.193 174.127 175.900 -0.966 0.000 1.019 19 Y CA -1.324 56.437 58.100 -0.565 0.000 1.032 19 Y CB 1.424 39.815 38.460 -0.116 0.000 1.284 19 Y HN 0.537 nan 8.280 nan 0.000 0.466 20 S N 3.305 118.714 115.700 -0.486 0.000 2.557 20 S HA 0.737 5.209 4.470 0.004 0.000 0.291 20 S C -2.112 172.363 174.600 -0.209 0.000 1.116 20 S CA -0.496 57.429 58.200 -0.459 0.000 0.992 20 S CB 0.793 63.524 63.200 -0.782 0.000 1.028 20 S HN 0.737 nan 8.310 nan 0.000 0.484 21 F N 5.554 125.302 119.950 -0.337 0.000 2.562 21 F HA 0.767 5.296 4.527 0.004 0.000 0.319 21 F C -1.775 174.017 175.800 -0.014 0.000 1.154 21 F CA -1.255 56.488 58.000 -0.428 0.000 0.931 21 F CB 1.013 39.438 39.000 -0.957 0.000 1.198 21 F HN 0.758 nan 8.300 nan 0.000 0.444 22 W N 8.844 129.966 121.300 -0.296 0.000 3.022 22 W HA 0.640 5.294 4.660 -0.010 0.000 0.335 22 W C -1.924 174.499 176.519 -0.160 0.000 1.133 22 W CA -0.831 56.305 57.345 -0.349 0.000 1.219 22 W CB 1.645 31.045 29.460 -0.100 0.000 1.409 22 W HN 0.696 nan 8.180 nan 0.000 0.507 23 K N 3.594 123.289 120.400 -1.174 0.000 2.508 23 K HA 0.509 4.832 4.320 0.004 0.000 0.260 23 K C -0.875 174.796 176.600 -1.548 0.000 0.949 23 K CA -0.857 54.775 56.287 -1.092 0.000 0.834 23 K CB 2.251 34.511 32.500 -0.400 0.000 1.365 23 K HN 0.429 nan 8.250 nan 0.000 0.437 24 D N 0.903 120.577 120.400 -1.211 0.000 2.414 24 D HA 0.001 4.644 4.640 0.004 0.000 0.259 24 D C 1.086 177.195 176.300 -0.318 0.000 1.269 24 D CA -0.133 53.522 54.000 -0.575 0.000 1.028 24 D CB 0.601 41.289 40.800 -0.186 0.000 1.093 24 D HN 0.588 nan 8.370 nan 0.000 0.545 25 S N -1.661 113.938 115.700 -0.169 0.000 2.368 25 S HA 0.006 4.478 4.470 0.004 0.000 0.225 25 S C -1.514 173.032 174.600 -0.092 0.000 1.030 25 S CA 0.035 58.163 58.200 -0.120 0.000 0.999 25 S CB -1.743 61.415 63.200 -0.069 0.000 0.844 25 S HN 0.458 nan 8.310 nan 0.000 0.459 26 P HA 0.456 nan 4.420 nan 0.000 0.269 26 P C 0.938 178.213 177.300 -0.042 0.000 1.215 26 P CA 1.030 64.101 63.100 -0.048 0.000 0.780 26 P CB -0.111 31.564 31.700 -0.041 0.000 0.898 27 G N 1.414 110.197 108.800 -0.028 0.000 2.645 27 G HA2 -0.117 3.845 3.960 0.004 0.000 0.246 27 G HA3 -0.117 3.845 3.960 0.004 0.000 0.246 27 G C -0.900 173.988 174.900 -0.020 0.000 1.322 27 G CA -0.256 44.836 45.100 -0.014 0.000 0.898 27 G HN 0.668 nan 8.290 nan 0.000 0.573 28 T N -0.343 114.205 114.554 -0.010 0.000 2.886 28 T HA 0.601 4.954 4.350 0.004 0.000 0.292 28 T C -0.462 174.216 174.700 -0.037 0.000 1.012 28 T CA -0.182 61.905 62.100 -0.021 0.000 0.982 28 T CB 2.081 70.934 68.868 -0.025 0.000 1.018 28 T HN 1.140 nan 8.240 nan 0.000 0.451 29 V N 3.462 123.345 119.914 -0.052 0.000 2.531 29 V HA 0.449 4.571 4.120 0.004 0.000 0.301 29 V C -0.606 175.409 176.094 -0.132 0.000 1.034 29 V CA -1.112 61.086 62.300 -0.171 0.000 0.865 29 V CB 1.795 33.396 31.823 -0.369 0.000 0.995 29 V HN 0.874 nan 8.190 nan 0.000 0.424 30 N N 4.172 122.769 118.700 -0.171 0.000 2.527 30 N HA 0.439 5.181 4.740 0.004 0.000 0.236 30 N C -1.096 174.274 175.510 -0.233 0.000 0.999 30 N CA -0.279 52.675 53.050 -0.160 0.000 0.935 30 N CB 1.030 39.452 38.487 -0.108 0.000 1.132 30 N HN 0.673 nan 8.380 nan 0.000 0.511 31 F N 3.433 123.043 119.950 -0.567 0.000 2.313 31 F HA 0.413 4.945 4.527 0.007 0.000 0.369 31 F C -0.640 174.934 175.800 -0.377 0.000 1.109 31 F CA -1.042 56.574 58.000 -0.640 0.000 1.132 31 F CB 0.337 38.444 39.000 -1.487 0.000 1.291 31 F HN 0.355 nan 8.300 nan 0.000 0.496 32 c N 7.869 126.140 118.600 -0.547 0.000 2.251 32 c HA 0.478 5.050 4.570 0.004 0.000 0.323 32 c C 0.137 173.970 174.090 -0.427 0.000 1.241 32 c CA -1.218 54.887 56.329 -0.372 0.000 1.601 32 c CB -0.190 42.185 42.510 -0.225 0.000 2.251 32 c HN 0.675 nan 8.230 nan 0.000 0.488 33 L N 4.656 125.658 121.223 -0.369 0.000 2.360 33 L HA 0.268 4.610 4.340 0.004 0.000 0.276 33 L C 0.401 177.164 176.870 -0.179 0.000 1.121 33 L CA 0.416 55.076 54.840 -0.300 0.000 0.845 33 L CB 0.238 42.111 42.059 -0.310 0.000 1.143 33 L HN 0.622 nan 8.230 nan 0.000 0.452 34 Q N 1.507 121.225 119.800 -0.137 0.000 2.712 34 Q HA 0.461 4.803 4.340 0.004 0.000 0.267 34 Q C -0.406 175.559 176.000 -0.058 0.000 1.062 34 Q CA -0.848 54.897 55.803 -0.096 0.000 0.888 34 Q CB 1.531 30.206 28.738 -0.105 0.000 1.374 34 Q HN 0.553 nan 8.270 nan 0.000 0.498 35 S N -0.031 115.646 115.700 -0.039 0.000 2.566 35 S HA 0.354 4.827 4.470 0.004 0.000 0.280 35 S C 0.814 175.412 174.600 -0.004 0.000 1.343 35 S CA 0.651 58.848 58.200 -0.006 0.000 1.036 35 S CB -0.035 63.165 63.200 -0.000 0.000 0.866 35 S HN 0.809 nan 8.310 nan 0.000 0.526 36 G N 2.339 111.173 108.800 0.057 0.000 2.611 36 G HA2 -0.252 3.710 3.960 0.004 0.000 0.301 36 G HA3 -0.252 3.710 3.960 0.004 0.000 0.301 36 G C 0.739 175.595 174.900 -0.073 0.000 1.233 36 G CA 0.077 45.238 45.100 0.102 0.000 0.993 36 G HN 1.372 nan 8.290 nan 0.000 0.553 37 G N 0.223 108.768 108.800 -0.425 0.000 3.383 37 G HA2 0.429 4.392 3.960 0.004 0.000 0.251 37 G HA3 0.429 4.392 3.960 0.004 0.000 0.251 37 G C 0.664 175.279 174.900 -0.475 0.000 1.203 37 G CA 0.932 45.345 45.100 -1.145 0.000 0.852 37 G HN 0.654 nan 8.290 nan 0.000 0.531 38 R N 0.073 120.431 120.500 -0.237 0.000 2.428 38 R HA 0.566 4.908 4.340 0.004 0.000 0.294 38 R C -1.020 175.233 176.300 -0.078 0.000 1.000 38 R CA -0.764 55.245 56.100 -0.152 0.000 0.960 38 R CB 0.763 30.983 30.300 -0.133 0.000 1.076 38 R HN 0.267 nan 8.270 nan 0.000 0.475 39 Y N -0.741 119.441 120.300 -0.196 0.000 2.588 39 Y HA 0.581 5.136 4.550 0.009 0.000 0.343 39 Y C -1.115 174.640 175.900 -0.241 0.000 1.065 39 Y CA -1.045 56.865 58.100 -0.316 0.000 1.038 39 Y CB 1.643 39.813 38.460 -0.483 0.000 1.297 39 Y HN 0.626 nan 8.280 nan 0.000 0.467 40 T N -0.401 113.994 114.554 -0.265 0.000 2.924 40 T HA 0.805 5.157 4.350 0.004 0.000 0.291 40 T C -0.536 174.121 174.700 -0.072 0.000 1.045 40 T CA -0.332 61.654 62.100 -0.189 0.000 1.015 40 T CB 1.439 70.220 68.868 -0.146 0.000 1.103 40 T HN 1.317 nan 8.240 nan 0.000 0.496 41 S N 1.038 116.809 115.700 0.118 0.000 2.569 41 S HA 0.716 5.189 4.470 0.004 0.000 0.280 41 S C -1.313 173.404 174.600 0.196 0.000 1.111 41 S CA -1.046 57.278 58.200 0.207 0.000 0.887 41 S CB 1.512 65.080 63.200 0.613 0.000 1.095 41 S HN 1.160 nan 8.310 nan 0.000 0.476 42 N N 0.162 118.919 118.700 0.095 0.000 2.264 42 N HA 0.565 5.307 4.740 0.004 0.000 0.288 42 N C -1.547 174.003 175.510 0.068 0.000 1.094 42 N CA -0.866 52.207 53.050 0.038 0.000 0.817 42 N CB 1.818 40.249 38.487 -0.093 0.000 1.604 42 N HN 0.888 nan 8.380 nan 0.000 0.473 43 W N 0.485 121.711 121.300 -0.123 0.000 2.950 43 W HA 0.761 5.423 4.660 0.005 0.000 0.340 43 W C -1.368 175.110 176.519 -0.068 0.000 1.139 43 W CA -1.025 56.216 57.345 -0.173 0.000 1.188 43 W CB 1.702 31.027 29.460 -0.225 0.000 1.426 43 W HN 0.489 nan 8.180 nan 0.000 0.531 44 S N 1.684 117.437 115.700 0.088 0.000 2.626 44 S HA 0.476 4.949 4.470 0.004 0.000 0.275 44 S C 0.330 174.960 174.600 0.049 0.000 1.175 44 S CA 0.083 58.286 58.200 0.005 0.000 0.982 44 S CB 0.651 63.818 63.200 -0.054 0.000 1.093 44 S HN 2.187 nan 8.310 nan 0.000 0.472 45 G N 3.180 112.012 108.800 0.053 0.000 2.179 45 G HA2 -0.254 3.708 3.960 0.004 0.000 0.257 45 G HA3 -0.254 3.708 3.960 0.004 0.000 0.257 45 G C 0.062 174.984 174.900 0.036 0.000 1.010 45 G CA 0.857 45.975 45.100 0.030 0.000 0.736 45 G HN 1.410 nan 8.290 nan 0.000 0.513 46 I N -2.565 118.064 120.570 0.098 0.000 2.886 46 I HA 0.695 4.867 4.170 0.004 0.000 0.299 46 I C 1.033 177.151 176.117 0.002 0.000 1.044 46 I CA -0.591 60.753 61.300 0.073 0.000 1.310 46 I CB 0.622 38.718 38.000 0.161 0.000 1.441 46 I HN -0.010 nan 8.210 nan 0.000 0.578 47 N N 1.441 120.119 118.700 -0.037 0.000 2.319 47 N HA 0.082 4.824 4.740 0.004 0.000 0.189 47 N C -0.257 175.199 175.510 -0.090 0.000 1.042 47 N CA 0.671 53.644 53.050 -0.128 0.000 0.879 47 N CB 0.196 38.636 38.487 -0.078 0.000 1.052 47 N HN 0.807 nan 8.380 nan 0.000 0.446 48 N N -0.494 118.256 118.700 0.082 0.000 2.324 48 N HA 0.283 5.025 4.740 0.004 0.000 0.285 48 N C -1.975 173.689 175.510 0.257 0.000 1.076 48 N CA -0.810 52.397 53.050 0.262 0.000 0.864 48 N CB 1.053 39.829 38.487 0.482 0.000 1.632 48 N HN 0.361 nan 8.380 nan 0.000 0.478 49 W N 3.184 124.533 121.300 0.082 0.000 3.213 49 W HA 0.761 5.420 4.660 -0.002 0.000 0.318 49 W C -2.210 174.389 176.519 0.134 0.000 1.248 49 W CA -0.828 56.559 57.345 0.070 0.000 1.187 49 W CB 0.359 29.805 29.460 -0.023 0.000 1.403 49 W HN 0.362 nan 8.180 nan 0.000 0.556 50 V N 2.565 122.419 119.914 -0.101 0.000 2.891 50 V HA 0.907 5.029 4.120 0.004 0.000 0.304 50 V C -0.674 175.282 176.094 -0.230 0.000 1.171 50 V CA 0.373 62.302 62.300 -0.620 0.000 0.943 50 V CB 1.568 33.083 31.823 -0.513 0.000 1.037 50 V HN 1.372 nan 8.190 nan 0.000 0.427 51 G N 2.769 111.343 108.800 -0.378 0.000 2.601 51 G HA2 0.879 4.841 3.960 0.004 0.000 0.291 51 G HA3 0.879 4.841 3.960 0.004 0.000 0.291 51 G C -0.469 174.423 174.900 -0.013 0.000 1.456 51 G CA 0.134 45.217 45.100 -0.028 0.000 0.804 51 G HN 1.821 nan 8.290 nan 0.000 0.499 52 G N -0.833 107.908 108.800 -0.097 0.000 2.315 52 G HA2 0.521 4.483 3.960 0.004 0.000 0.294 52 G HA3 0.521 4.483 3.960 0.004 0.000 0.294 52 G C -1.666 173.143 174.900 -0.152 0.000 1.300 52 G CA -0.844 43.949 45.100 -0.512 0.000 0.843 52 G HN 0.581 nan 8.290 nan 0.000 0.527 53 K N -0.679 119.668 120.400 -0.089 0.000 2.156 53 K HA 0.765 5.088 4.320 0.004 0.000 0.250 53 K C 0.436 177.116 176.600 0.132 0.000 0.955 53 K CA 0.233 56.579 56.287 0.098 0.000 0.855 53 K CB 1.933 34.471 32.500 0.063 0.000 1.101 53 K HN 1.161 nan 8.250 nan 0.000 0.434 54 G N 1.037 109.898 108.800 0.103 0.000 2.600 54 G HA2 0.125 4.088 3.960 0.004 0.000 0.072 54 G HA3 0.125 4.088 3.960 0.004 0.000 0.072 54 G C -1.763 172.943 174.900 -0.324 0.000 1.051 54 G CA -0.654 44.379 45.100 -0.112 0.000 1.230 54 G HN 0.500 nan 8.290 nan 0.000 0.547 55 W N 1.027 122.541 121.300 0.357 0.000 2.998 55 W HA 0.481 5.144 4.660 0.005 0.000 0.335 55 W C 0.781 177.202 176.519 -0.163 0.000 1.110 55 W CA -0.483 56.955 57.345 0.155 0.000 1.230 55 W CB 2.049 31.570 29.460 0.103 0.000 1.405 55 W HN 0.759 nan 8.180 nan 0.000 0.493 56 Q N 1.087 120.749 119.800 -0.229 0.000 2.170 56 Q HA -0.079 4.264 4.340 0.004 0.000 0.203 56 Q C 0.263 176.122 176.000 -0.236 0.000 0.976 56 Q CA 1.438 56.817 55.803 -0.706 0.000 0.858 56 Q CB 0.279 28.799 28.738 -0.362 0.000 0.907 56 Q HN 0.237 nan 8.270 nan 0.000 0.433 57 T N 0.495 115.045 114.554 -0.007 0.000 2.847 57 T HA 0.538 4.890 4.350 0.004 0.000 0.291 57 T C -0.282 174.463 174.700 0.075 0.000 0.998 57 T CA -0.356 61.771 62.100 0.045 0.000 0.967 57 T CB 1.474 70.363 68.868 0.034 0.000 0.954 57 T HN 0.360 nan 8.240 nan 0.000 0.441 58 G N 2.162 111.009 108.800 0.077 0.000 2.594 58 G HA2 0.524 4.486 3.960 0.004 0.000 0.243 58 G HA3 0.524 4.486 3.960 0.004 0.000 0.243 58 G C 0.038 174.730 174.900 -0.348 0.000 1.229 58 G CA -0.187 44.881 45.100 -0.054 0.000 0.843 58 G HN 0.919 nan 8.290 nan 0.000 0.578 59 S N -0.161 115.323 115.700 -0.360 0.000 2.790 59 S HA 0.416 4.888 4.470 0.004 0.000 0.292 59 S C 0.419 174.923 174.600 -0.161 0.000 1.197 59 S CA -0.968 57.054 58.200 -0.296 0.000 0.851 59 S CB 1.316 64.392 63.200 -0.208 0.000 1.217 59 S HN 0.488 nan 8.310 nan 0.000 0.526 60 R N 0.889 121.326 120.500 -0.105 0.000 2.363 60 R HA 0.160 4.502 4.340 0.004 0.000 0.236 60 R C 0.466 176.630 176.300 -0.228 0.000 0.966 60 R CA -0.244 55.765 56.100 -0.152 0.000 1.100 60 R CB -0.358 29.903 30.300 -0.066 0.000 1.125 60 R HN 0.578 nan 8.270 nan 0.000 0.514 61 R N 0.893 121.234 120.500 -0.265 0.000 2.698 61 R HA 0.020 4.363 4.340 0.004 0.000 0.266 61 R C -0.575 175.570 176.300 -0.258 0.000 1.026 61 R CA -0.082 55.842 56.100 -0.293 0.000 1.102 61 R CB 0.258 30.275 30.300 -0.472 0.000 0.978 61 R HN -0.118 nan 8.270 nan 0.000 0.436 62 N N 2.427 121.020 118.700 -0.179 0.000 2.472 62 N HA 0.272 5.014 4.740 0.004 0.000 0.277 62 N C -0.565 174.913 175.510 -0.053 0.000 1.081 62 N CA -0.214 52.772 53.050 -0.107 0.000 0.973 62 N CB 1.189 39.639 38.487 -0.061 0.000 1.105 62 N HN 0.491 nan 8.380 nan 0.000 0.470 63 I N 1.244 121.825 120.570 0.020 0.000 2.406 63 I HA 0.226 4.398 4.170 0.004 0.000 0.290 63 I C 0.010 176.274 176.117 0.245 0.000 0.999 63 I CA -0.436 60.961 61.300 0.161 0.000 1.124 63 I CB 1.808 39.933 38.000 0.209 0.000 1.289 63 I HN 0.202 nan 8.210 nan 0.000 0.441 64 T N 5.419 120.143 114.554 0.282 0.000 2.855 64 T HA 0.615 4.967 4.350 0.004 0.000 0.281 64 T C -0.995 173.892 174.700 0.312 0.000 1.007 64 T CA -0.452 61.789 62.100 0.235 0.000 1.009 64 T CB 1.246 70.194 68.868 0.133 0.000 0.983 64 T HN 0.481 nan 8.240 nan 0.000 0.455 65 Y N -0.328 120.053 120.300 0.135 0.000 2.615 65 Y HA 0.834 5.387 4.550 0.005 0.000 0.341 65 Y C -0.594 175.354 175.900 0.079 0.000 1.089 65 Y CA -1.362 56.806 58.100 0.113 0.000 1.049 65 Y CB 1.236 39.778 38.460 0.137 0.000 1.296 65 Y HN 0.739 nan 8.280 nan 0.000 0.470 66 S N 0.183 115.892 115.700 0.015 0.000 2.588 66 S HA 0.961 5.433 4.470 0.004 0.000 0.269 66 S C -0.418 174.227 174.600 0.074 0.000 1.157 66 S CA -0.242 57.921 58.200 -0.062 0.000 0.824 66 S CB 1.337 64.497 63.200 -0.068 0.000 1.126 66 S HN 2.427 nan 8.310 nan 0.000 0.464 67 G N 0.698 109.533 108.800 0.060 0.000 2.288 67 G HA2 0.407 4.370 3.960 0.004 0.000 0.227 67 G HA3 0.407 4.370 3.960 0.004 0.000 0.227 67 G C -1.172 173.791 174.900 0.106 0.000 1.339 67 G CA -0.146 44.992 45.100 0.063 0.000 1.057 67 G HN 1.619 nan 8.290 nan 0.000 0.470 68 S N -0.825 114.949 115.700 0.123 0.000 2.570 68 S HA 0.806 5.278 4.470 0.004 0.000 0.286 68 S C -1.618 173.155 174.600 0.287 0.000 1.099 68 S CA -0.433 57.865 58.200 0.164 0.000 0.913 68 S CB 2.330 65.582 63.200 0.086 0.000 1.085 68 S HN 1.471 nan 8.310 nan 0.000 0.480 69 F N 2.490 122.509 119.950 0.115 0.000 2.653 69 F HA 0.469 4.997 4.527 0.003 0.000 0.327 69 F C -1.656 174.230 175.800 0.143 0.000 1.195 69 F CA -0.697 57.408 58.000 0.175 0.000 0.993 69 F CB 1.250 40.377 39.000 0.210 0.000 1.259 69 F HN 0.560 nan 8.300 nan 0.000 0.478 70 N N 4.689 123.203 118.700 -0.310 0.000 2.626 70 N HA 0.209 4.951 4.740 0.004 0.000 0.249 70 N C -1.241 173.994 175.510 -0.459 0.000 1.021 70 N CA -0.331 52.529 53.050 -0.317 0.000 0.886 70 N CB 1.798 40.176 38.487 -0.183 0.000 1.149 70 N HN 0.406 nan 8.380 nan 0.000 0.517 71 S N 2.335 117.750 115.700 -0.475 0.000 2.389 71 S HA 0.336 4.808 4.470 0.004 0.000 0.201 71 S C -1.810 172.750 174.600 -0.067 0.000 1.422 71 S CA -1.216 56.827 58.200 -0.261 0.000 1.216 71 S CB 0.707 63.739 63.200 -0.281 0.000 1.130 71 S HN 0.212 nan 8.310 nan 0.000 0.465 72 P HA 0.140 nan 4.420 nan 0.000 0.221 72 P C 0.992 178.340 177.300 0.080 0.000 1.150 72 P CA 0.711 63.813 63.100 0.004 0.000 0.800 72 P CB -0.020 31.662 31.700 -0.030 0.000 0.787 73 G N -0.254 108.614 108.800 0.114 0.000 2.782 73 G HA2 0.167 4.129 3.960 0.004 0.000 0.201 73 G HA3 0.167 4.129 3.960 0.004 0.000 0.201 73 G C -0.546 174.519 174.900 0.276 0.000 1.374 73 G CA -0.327 44.881 45.100 0.179 0.000 1.039 73 G HN 0.041 nan 8.290 nan 0.000 0.576 74 N N 0.577 119.450 118.700 0.289 0.000 2.399 74 N HA 0.474 5.216 4.740 0.004 0.000 0.259 74 N C -0.063 175.621 175.510 0.290 0.000 1.160 74 N CA 0.174 53.417 53.050 0.321 0.000 0.946 74 N CB 0.457 39.096 38.487 0.253 0.000 1.156 74 N HN 0.714 nan 8.380 nan 0.000 0.489 75 G N 1.983 110.994 108.800 0.351 0.000 2.690 75 G HA2 0.578 4.540 3.960 0.004 0.000 0.291 75 G HA3 0.578 4.540 3.960 0.004 0.000 0.291 75 G C -2.015 173.220 174.900 0.559 0.000 1.403 75 G CA -0.394 44.894 45.100 0.313 0.000 0.864 75 G HN 0.327 nan 8.290 nan 0.000 0.480 76 Y N -0.762 119.849 120.300 0.519 0.000 2.499 76 Y HA 0.715 5.267 4.550 0.003 0.000 0.347 76 Y C -0.503 175.364 175.900 -0.055 0.000 0.987 76 Y CA -1.695 56.604 58.100 0.331 0.000 1.044 76 Y CB 2.380 41.002 38.460 0.269 0.000 1.245 76 Y HN 0.495 nan 8.280 nan 0.000 0.461 77 L N 2.598 123.705 121.223 -0.195 0.000 2.342 77 L HA 0.949 5.291 4.340 0.004 0.000 0.276 77 L C -0.975 175.854 176.870 -0.068 0.000 0.997 77 L CA -0.552 54.056 54.840 -0.387 0.000 0.838 77 L CB 0.605 42.123 42.059 -0.902 0.000 1.224 77 L HN 0.729 nan 8.230 nan 0.000 0.416 78 A N 4.327 127.152 122.820 0.009 0.000 2.547 78 A HA 0.606 4.929 4.320 0.004 0.000 0.297 78 A C -1.631 176.008 177.584 0.091 0.000 1.056 78 A CA -0.681 51.429 52.037 0.123 0.000 0.688 78 A CB 1.166 20.374 19.000 0.347 0.000 1.282 78 A HN 0.716 nan 8.150 nan 0.000 0.400 79 L N 1.811 123.092 121.223 0.097 0.000 2.490 79 L HA 0.493 4.835 4.340 0.004 0.000 0.274 79 L C -0.801 176.179 176.870 0.183 0.000 1.201 79 L CA 0.843 55.780 54.840 0.162 0.000 0.869 79 L CB 0.023 42.181 42.059 0.165 0.000 1.123 79 L HN 0.712 nan 8.230 nan 0.000 0.484 80 Y N 4.364 124.623 120.300 -0.067 0.000 2.441 80 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 80 Y C -0.270 175.308 175.900 -0.536 0.000 1.061 80 Y CA -0.072 57.771 58.100 -0.427 0.000 1.032 80 Y CB 1.727 39.988 38.460 -0.331 0.000 1.266 80 Y HN 0.793 nan 8.280 nan 0.000 0.441 81 G N 2.495 110.162 108.800 -1.888 0.000 2.550 81 G HA2 0.471 4.433 3.960 0.004 0.000 0.293 81 G HA3 0.471 4.433 3.960 0.004 0.000 0.293 81 G C -2.540 171.281 174.900 -1.798 0.000 1.402 81 G CA -0.880 43.278 45.100 -1.570 0.000 0.784 81 G HN 0.553 nan 8.290 nan 0.000 0.482 82 W N -0.271 120.431 121.300 -0.995 0.000 2.950 82 W HA 0.684 5.354 4.660 0.017 0.000 0.340 82 W C 0.271 176.584 176.519 -0.344 0.000 1.139 82 W CA -0.373 56.545 57.345 -0.711 0.000 1.188 82 W CB 2.445 31.405 29.460 -0.832 0.000 1.426 82 W HN 0.750 nan 8.180 nan 0.000 0.531 83 T N -1.765 112.750 114.554 -0.066 0.000 2.930 83 T HA 0.856 5.208 4.350 0.004 0.000 0.290 83 T C -0.317 174.316 174.700 -0.112 0.000 1.052 83 T CA -0.723 61.295 62.100 -0.135 0.000 1.017 83 T CB 1.578 70.284 68.868 -0.270 0.000 1.137 83 T HN 0.440 nan 8.240 nan 0.000 0.511 84 T N -0.431 114.048 114.554 -0.125 0.000 2.912 84 T HA 0.566 4.918 4.350 0.004 0.000 0.288 84 T C -0.459 174.184 174.700 -0.094 0.000 1.030 84 T CA -0.934 61.099 62.100 -0.111 0.000 1.020 84 T CB 0.669 69.468 68.868 -0.115 0.000 1.056 84 T HN 0.789 nan 8.240 nan 0.000 0.480 85 N N 1.174 119.832 118.700 -0.071 0.000 2.681 85 N HA -0.090 4.653 4.740 0.004 0.000 0.259 85 N C -2.561 172.922 175.510 -0.045 0.000 1.066 85 N CA 0.341 53.361 53.050 -0.049 0.000 0.717 85 N CB -1.284 37.174 38.487 -0.049 0.000 0.885 85 N HN 0.693 nan 8.380 nan 0.000 0.547 86 P HA 0.224 nan 4.420 nan 0.000 0.279 86 P C 0.249 177.518 177.300 -0.052 0.000 1.252 86 P CA -0.846 62.246 63.100 -0.012 0.000 0.811 86 P CB 0.879 32.605 31.700 0.044 0.000 1.035 87 L N 2.341 123.540 121.223 -0.040 0.000 2.500 87 L HA 0.189 4.531 4.340 0.004 0.000 0.272 87 L C -0.745 176.075 176.870 -0.082 0.000 1.149 87 L CA 0.386 55.183 54.840 -0.072 0.000 0.897 87 L CB -0.284 41.718 42.059 -0.094 0.000 1.178 87 L HN 0.061 nan 8.230 nan 0.000 0.473 88 V N 5.219 125.026 119.914 -0.177 0.000 2.686 88 V HA 0.397 4.519 4.120 0.004 0.000 0.306 88 V C -0.451 175.265 176.094 -0.630 0.000 1.065 88 V CA -0.823 61.240 62.300 -0.395 0.000 0.894 88 V CB 1.882 33.331 31.823 -0.623 0.000 1.004 88 V HN 0.744 nan 8.190 nan 0.000 0.424 89 E N 3.823 123.482 120.200 -0.903 0.000 2.151 89 E HA 0.566 4.918 4.350 0.004 0.000 0.275 89 E C -1.686 174.279 176.600 -1.057 0.000 0.936 89 E CA -0.535 54.913 56.400 -1.587 0.000 0.777 89 E CB 1.354 30.038 29.700 -1.693 0.000 1.108 89 E HN 0.693 nan 8.360 nan 0.000 0.401 90 Y N 2.321 121.951 120.300 -1.116 0.000 2.562 90 Y HA 0.639 5.193 4.550 0.006 0.000 0.343 90 Y C -1.783 173.710 175.900 -0.678 0.000 1.025 90 Y CA -1.198 56.454 58.100 -0.747 0.000 1.082 90 Y CB 1.012 39.240 38.460 -0.385 0.000 1.264 90 Y HN 0.340 nan 8.280 nan 0.000 0.478 91 Y N 0.855 121.060 120.300 -0.158 0.000 2.457 91 Y HA 0.606 5.159 4.550 0.006 0.000 0.343 91 Y C -1.178 174.896 175.900 0.291 0.000 0.994 91 Y CA -1.372 56.699 58.100 -0.049 0.000 1.031 91 Y CB 2.653 40.842 38.460 -0.452 0.000 1.246 91 Y HN 0.564 nan 8.280 nan 0.000 0.449 92 V N 4.515 124.661 119.914 0.387 0.000 2.284 92 V HA 0.286 4.409 4.120 0.004 0.000 0.274 92 V C -0.580 175.687 176.094 0.288 0.000 1.023 92 V CA -0.834 61.582 62.300 0.194 0.000 0.808 92 V CB 0.955 32.618 31.823 -0.266 0.000 1.035 92 V HN 0.542 nan 8.190 nan 0.000 0.445 93 V N 4.167 124.333 119.914 0.419 0.000 2.408 93 V HA 0.239 4.361 4.120 0.004 0.000 0.267 93 V C 0.768 177.153 176.094 0.486 0.000 1.047 93 V CA 0.059 62.601 62.300 0.403 0.000 0.937 93 V CB 1.281 33.307 31.823 0.339 0.000 0.999 93 V HN 0.780 nan 8.190 nan 0.000 0.472 94 D N 1.847 122.474 120.400 0.379 0.000 2.277 94 D HA 0.124 4.766 4.640 0.004 0.000 0.209 94 D C 0.909 177.387 176.300 0.297 0.000 0.970 94 D CA 0.859 55.081 54.000 0.371 0.000 0.874 94 D CB 0.748 41.762 40.800 0.357 0.000 0.982 94 D HN 0.548 nan 8.370 nan 0.000 0.504 95 S N -1.550 114.300 115.700 0.249 0.000 2.651 95 S HA 0.685 5.157 4.470 0.004 0.000 0.279 95 S C -1.922 172.944 174.600 0.444 0.000 1.148 95 S CA -0.912 57.365 58.200 0.129 0.000 0.837 95 S CB 0.825 64.036 63.200 0.018 0.000 1.138 95 S HN 0.203 nan 8.310 nan 0.000 0.478 96 W N 0.082 121.617 121.300 0.392 0.000 2.988 96 W HA 0.790 5.452 4.660 0.003 0.000 0.355 96 W C 0.112 176.988 176.519 0.595 0.000 1.233 96 W CA -0.458 57.228 57.345 0.569 0.000 1.176 96 W CB 0.081 29.803 29.460 0.437 0.000 1.477 96 W HN 0.792 nan 8.180 nan 0.000 0.582 97 G N 0.270 109.517 108.800 0.744 0.000 3.199 97 G HA2 0.241 4.203 3.960 0.004 0.000 0.184 97 G HA3 0.241 4.203 3.960 0.004 0.000 0.184 97 G C 0.970 176.142 174.900 0.453 0.000 1.974 97 G CA 0.482 45.842 45.100 0.433 0.000 0.885 97 G HN 0.891 nan 8.290 nan 0.000 0.575 98 S N -2.285 113.678 115.700 0.439 0.000 2.496 98 S HA 0.081 4.553 4.470 0.004 0.000 0.224 98 S C 0.262 175.172 174.600 0.516 0.000 0.996 98 S CA 0.186 58.620 58.200 0.391 0.000 0.927 98 S CB -0.006 63.372 63.200 0.296 0.000 0.774 98 S HN 0.404 nan 8.310 nan 0.000 0.524 99 W N 2.190 123.718 121.300 0.381 0.000 2.647 99 W HA 0.536 5.198 4.660 0.003 0.000 0.328 99 W C -0.537 176.037 176.519 0.092 0.000 1.018 99 W CA -1.133 56.346 57.345 0.223 0.000 1.245 99 W CB 1.281 30.839 29.460 0.164 0.000 1.356 99 W HN -0.065 nan 8.180 nan 0.000 0.443 100 R N 7.692 127.793 120.500 -0.666 0.000 2.296 100 R HA 0.252 4.594 4.340 0.004 0.000 0.323 100 R C -1.981 173.425 176.300 -1.491 0.000 1.067 100 R CA -1.112 54.168 56.100 -1.367 0.000 0.946 100 R CB 0.603 30.181 30.300 -1.202 0.000 0.991 100 R HN 0.194 nan 8.270 nan 0.000 0.448 101 P HA 0.135 nan 4.420 nan 0.000 0.274 101 P C -2.413 173.990 177.300 -1.496 0.000 1.256 101 P CA -1.353 60.927 63.100 -1.368 0.000 0.795 101 P CB 0.872 31.803 31.700 -1.282 0.000 1.038 102 P HA 0.108 nan 4.420 nan 0.000 0.257 102 P C 0.825 177.666 177.300 -0.765 0.000 1.281 102 P CA 0.552 62.755 63.100 -1.494 0.000 0.826 102 P CB -0.212 30.372 31.700 -1.860 0.000 1.237 103 G N 1.353 109.590 108.800 -0.938 0.000 2.642 103 G HA2 -0.274 3.688 3.960 0.004 0.000 0.231 103 G HA3 -0.274 3.688 3.960 0.004 0.000 0.231 103 G C 0.981 175.714 174.900 -0.278 0.000 1.338 103 G CA 0.197 45.039 45.100 -0.430 0.000 0.883 103 G HN 0.207 nan 8.290 nan 0.000 0.570 104 S N -0.825 114.824 115.700 -0.085 0.000 2.447 104 S HA -0.011 4.461 4.470 0.004 0.000 0.233 104 S C 1.371 175.942 174.600 -0.048 0.000 1.006 104 S CA 1.801 59.966 58.200 -0.059 0.000 0.957 104 S CB 0.078 63.273 63.200 -0.007 0.000 0.773 104 S HN 0.584 nan 8.310 nan 0.000 0.507 105 D N 2.139 122.508 120.400 -0.052 0.000 2.363 105 D HA 0.186 4.828 4.640 0.004 0.000 0.226 105 D C 0.763 177.032 176.300 -0.051 0.000 1.020 105 D CA 0.199 54.180 54.000 -0.031 0.000 0.892 105 D CB -0.226 40.567 40.800 -0.013 0.000 0.900 105 D HN 0.525 nan 8.370 nan 0.000 0.531 106 G N -0.205 108.504 108.800 -0.151 0.000 2.325 106 G HA2 0.315 4.277 3.960 0.004 0.000 0.298 106 G HA3 0.315 4.277 3.960 0.004 0.000 0.298 106 G C -0.118 174.840 174.900 0.097 0.000 1.134 106 G CA -0.296 44.733 45.100 -0.119 0.000 0.876 106 G HN -0.102 nan 8.290 nan 0.000 0.452 107 T N 3.059 117.715 114.554 0.170 0.000 2.728 107 T HA 0.191 4.543 4.350 0.004 0.000 0.296 107 T C -0.185 174.653 174.700 0.229 0.000 0.940 107 T CA -0.137 62.067 62.100 0.174 0.000 1.013 107 T CB 0.480 69.395 68.868 0.080 0.000 0.912 107 T HN 0.349 nan 8.240 nan 0.000 0.484 108 F N 4.428 124.437 119.950 0.098 0.000 2.543 108 F HA 0.244 4.773 4.527 0.004 0.000 0.375 108 F C 0.474 176.193 175.800 -0.135 0.000 1.075 108 F CA -0.400 57.518 58.000 -0.137 0.000 1.225 108 F CB 0.263 39.192 39.000 -0.118 0.000 1.099 108 F HN 0.516 nan 8.300 nan 0.000 0.561 109 L N 5.380 126.023 121.223 -0.966 0.000 2.817 109 L HA 0.483 4.825 4.340 0.004 0.000 0.248 109 L C 0.838 177.231 176.870 -0.794 0.000 1.133 109 L CA 0.325 54.764 54.840 -0.668 0.000 0.935 109 L CB -0.054 41.784 42.059 -0.368 0.000 1.266 109 L HN 0.921 nan 8.230 nan 0.000 0.535 110 G N 0.049 108.006 108.800 -1.405 0.000 2.350 110 G HA2 0.201 4.163 3.960 0.004 0.000 0.282 110 G HA3 0.201 4.163 3.960 0.004 0.000 0.282 110 G C -1.018 173.617 174.900 -0.441 0.000 1.314 110 G CA -0.086 44.577 45.100 -0.728 0.000 0.915 110 G HN -0.055 nan 8.290 nan 0.000 0.499 111 T N -3.038 111.463 114.554 -0.089 0.000 2.906 111 T HA 0.823 5.175 4.350 0.004 0.000 0.295 111 T C -1.165 173.560 174.700 0.041 0.000 1.075 111 T CA -0.303 61.830 62.100 0.055 0.000 1.005 111 T CB 1.949 70.899 68.868 0.137 0.000 1.136 111 T HN 2.039 nan 8.240 nan 0.000 0.498 112 V N 1.600 121.571 119.914 0.095 0.000 2.709 112 V HA 0.568 4.690 4.120 0.004 0.000 0.308 112 V C -1.520 174.631 176.094 0.095 0.000 1.062 112 V CA -0.954 61.358 62.300 0.022 0.000 0.901 112 V CB 2.008 33.761 31.823 -0.115 0.000 1.003 112 V HN 0.980 nan 8.190 nan 0.000 0.425 113 N N 3.906 122.627 118.700 0.035 0.000 2.419 113 N HA 0.571 5.314 4.740 0.004 0.000 0.264 113 N C -0.766 174.750 175.510 0.009 0.000 1.031 113 N CA 0.065 53.156 53.050 0.069 0.000 0.951 113 N CB 1.627 40.135 38.487 0.036 0.000 1.101 113 N HN 0.688 nan 8.380 nan 0.000 0.488 114 S N 0.881 116.645 115.700 0.106 0.000 2.543 114 S HA 0.213 4.685 4.470 0.004 0.000 0.271 114 S C -1.357 173.354 174.600 0.184 0.000 1.148 114 S CA -0.689 57.525 58.200 0.023 0.000 0.914 114 S CB 0.560 63.603 63.200 -0.263 0.000 1.096 114 S HN 0.612 nan 8.310 nan 0.000 0.471 115 D N 2.815 123.278 120.400 0.106 0.000 2.708 115 D HA -0.184 4.458 4.640 0.004 0.000 0.236 115 D C 0.941 177.328 176.300 0.144 0.000 1.146 115 D CA 1.574 55.653 54.000 0.130 0.000 0.662 115 D CB -1.518 39.387 40.800 0.176 0.000 1.059 115 D HN 1.487 nan 8.370 nan 0.000 0.428 116 G N -1.290 107.574 108.800 0.106 0.000 2.184 116 G HA2 -0.202 3.760 3.960 0.004 0.000 0.264 116 G HA3 -0.202 3.760 3.960 0.004 0.000 0.264 116 G C 0.573 175.522 174.900 0.083 0.000 0.975 116 G CA 0.699 45.847 45.100 0.080 0.000 0.642 116 G HN 0.953 nan 8.290 nan 0.000 0.536 117 G N -1.436 107.444 108.800 0.133 0.000 2.511 117 G HA2 0.684 4.646 3.960 0.004 0.000 0.318 117 G HA3 0.684 4.646 3.960 0.004 0.000 0.318 117 G C -0.653 174.289 174.900 0.069 0.000 1.210 117 G CA 0.303 45.428 45.100 0.042 0.000 0.969 117 G HN 0.568 nan 8.290 nan 0.000 0.484 118 T N 0.631 115.158 114.554 -0.044 0.000 2.792 118 T HA 0.491 4.843 4.350 0.004 0.000 0.280 118 T C -1.352 173.336 174.700 -0.019 0.000 0.990 118 T CA 0.029 62.164 62.100 0.058 0.000 0.960 118 T CB 0.766 69.669 68.868 0.058 0.000 0.939 118 T HN 0.332 nan 8.240 nan 0.000 0.439 119 Y N 1.256 121.656 120.300 0.167 0.000 2.364 119 Y HA 0.351 4.904 4.550 0.004 0.000 0.340 119 Y C 0.422 176.439 175.900 0.194 0.000 0.975 119 Y CA -1.245 56.994 58.100 0.231 0.000 1.089 119 Y CB 1.208 39.874 38.460 0.343 0.000 1.192 119 Y HN 0.513 nan 8.280 nan 0.000 0.454 120 D N 3.774 124.371 120.400 0.329 0.000 2.308 120 D HA 0.280 4.923 4.640 0.004 0.000 0.251 120 D C -0.301 176.024 176.300 0.041 0.000 1.127 120 D CA 0.211 54.329 54.000 0.197 0.000 0.876 120 D CB 1.410 42.325 40.800 0.193 0.000 1.176 120 D HN 0.406 nan 8.370 nan 0.000 0.446 121 I N 2.563 122.995 120.570 -0.230 0.000 2.359 121 I HA 0.254 4.426 4.170 0.004 0.000 0.294 121 I C -0.605 175.218 176.117 -0.491 0.000 0.987 121 I CA -0.609 60.604 61.300 -0.145 0.000 1.225 121 I CB 0.602 38.579 38.000 -0.039 0.000 1.366 121 I HN 0.197 nan 8.210 nan 0.000 0.466 122 Y N 4.381 124.719 120.300 0.064 0.000 2.524 122 Y HA 0.560 5.112 4.550 0.003 0.000 0.347 122 Y C -0.203 175.741 175.900 0.074 0.000 1.005 122 Y CA -0.934 57.178 58.100 0.020 0.000 1.025 122 Y CB 1.750 40.178 38.460 -0.054 0.000 1.275 122 Y HN 0.423 nan 8.280 nan 0.000 0.460 123 R N 1.740 122.358 120.500 0.196 0.000 2.460 123 R HA 0.903 5.246 4.340 0.004 0.000 0.303 123 R C -1.310 175.146 176.300 0.260 0.000 0.968 123 R CA -0.530 55.700 56.100 0.217 0.000 0.889 123 R CB 1.117 31.431 30.300 0.024 0.000 1.123 123 R HN 0.883 nan 8.270 nan 0.000 0.455 124 A N 3.196 126.233 122.820 0.361 0.000 2.469 124 A HA 0.388 4.710 4.320 0.004 0.000 0.299 124 A C -1.552 176.208 177.584 0.293 0.000 1.098 124 A CA -0.698 51.503 52.037 0.273 0.000 0.737 124 A CB 2.065 21.217 19.000 0.252 0.000 1.312 124 A HN 0.697 nan 8.150 nan 0.000 0.414 125 Q N 0.970 120.849 119.800 0.132 0.000 2.333 125 Q HA 0.478 4.820 4.340 0.004 0.000 0.267 125 Q C -1.069 174.784 176.000 -0.245 0.000 1.012 125 Q CA -0.823 54.913 55.803 -0.111 0.000 0.824 125 Q CB 1.125 29.763 28.738 -0.168 0.000 1.290 125 Q HN 0.677 nan 8.270 nan 0.000 0.449 126 R N 2.340 122.513 120.500 -0.544 0.000 2.294 126 R HA 0.434 4.776 4.340 0.004 0.000 0.319 126 R C -1.057 174.924 176.300 -0.532 0.000 0.984 126 R CA -0.533 55.205 56.100 -0.604 0.000 0.861 126 R CB 1.520 31.179 30.300 -1.068 0.000 1.104 126 R HN 0.400 nan 8.270 nan 0.000 0.451 127 V N 4.398 124.151 119.914 -0.267 0.000 2.384 127 V HA 0.143 4.266 4.120 0.004 0.000 0.287 127 V C 0.218 176.265 176.094 -0.078 0.000 1.020 127 V CA -0.969 61.233 62.300 -0.163 0.000 0.850 127 V CB 1.195 32.956 31.823 -0.103 0.000 0.987 127 V HN 0.774 nan 8.190 nan 0.000 0.436 128 N N 2.676 121.353 118.700 -0.038 0.000 2.688 128 N HA -0.196 4.546 4.740 0.004 0.000 0.258 128 N C -0.070 175.475 175.510 0.058 0.000 1.016 128 N CA 1.156 54.220 53.050 0.023 0.000 0.747 128 N CB -0.358 38.139 38.487 0.018 0.000 0.895 128 N HN 0.993 nan 8.380 nan 0.000 0.543 129 A N -0.042 122.840 122.820 0.104 0.000 2.330 129 A HA 0.807 5.129 4.320 0.004 0.000 0.329 129 A C -2.345 175.383 177.584 0.240 0.000 1.135 129 A CA -1.569 50.567 52.037 0.165 0.000 0.817 129 A CB 1.217 20.288 19.000 0.119 0.000 1.269 129 A HN -0.034 nan 8.150 nan 0.000 0.469 130 P HA 0.233 nan 4.420 nan 0.000 0.267 130 P C -0.168 177.109 177.300 -0.037 0.000 1.200 130 P CA 0.369 63.484 63.100 0.024 0.000 0.772 130 P CB 0.849 32.507 31.700 -0.070 0.000 0.855 131 S N 1.029 116.558 115.700 -0.284 0.000 2.643 131 S HA 0.331 4.804 4.470 0.004 0.000 0.270 131 S C 0.918 174.996 174.600 -0.870 0.000 1.166 131 S CA -0.759 57.036 58.200 -0.675 0.000 0.815 131 S CB 0.181 62.964 63.200 -0.694 0.000 1.139 131 S HN 0.376 nan 8.310 nan 0.000 0.472 132 I N -0.331 119.386 120.570 -1.421 0.000 2.850 132 I HA 0.131 4.304 4.170 0.004 0.000 0.266 132 I C 1.373 177.151 176.117 -0.565 0.000 1.257 132 I CA 1.243 61.958 61.300 -0.975 0.000 1.465 132 I CB -0.695 36.594 38.000 -1.185 0.000 1.091 132 I HN 0.670 nan 8.210 nan 0.000 0.467 133 I N -1.320 118.945 120.570 -0.508 0.000 3.936 133 I HA 0.716 4.888 4.170 0.004 0.000 0.330 133 I C 0.683 176.676 176.117 -0.207 0.000 1.509 133 I CA -0.172 60.949 61.300 -0.298 0.000 1.126 133 I CB -0.067 37.782 38.000 -0.252 0.000 1.115 133 I HN 0.238 nan 8.210 nan 0.000 0.424 134 G N 1.991 110.661 108.800 -0.217 0.000 2.685 134 G HA2 -0.250 3.713 3.960 0.004 0.000 0.387 134 G HA3 -0.250 3.713 3.960 0.004 0.000 0.387 134 G C -0.618 174.235 174.900 -0.077 0.000 1.324 134 G CA -0.357 44.672 45.100 -0.118 0.000 0.878 134 G HN 0.552 nan 8.290 nan 0.000 0.527 135 N N 0.758 119.451 118.700 -0.011 0.000 2.357 135 N HA 0.416 5.158 4.740 0.004 0.000 0.257 135 N C 0.308 175.852 175.510 0.057 0.000 1.250 135 N CA 1.349 54.425 53.050 0.043 0.000 0.862 135 N CB 0.398 38.913 38.487 0.047 0.000 1.066 135 N HN 1.614 nan 8.380 nan 0.000 0.468 136 A N 2.480 125.387 122.820 0.145 0.000 2.599 136 A HA 0.505 4.827 4.320 0.004 0.000 0.290 136 A C -1.098 176.642 177.584 0.260 0.000 1.101 136 A CA -0.649 51.500 52.037 0.186 0.000 0.674 136 A CB 1.485 20.584 19.000 0.164 0.000 1.277 136 A HN 0.469 nan 8.150 nan 0.000 0.419 137 T N 1.670 116.326 114.554 0.170 0.000 2.786 137 T HA 0.703 5.055 4.350 0.004 0.000 0.283 137 T C -0.974 173.733 174.700 0.012 0.000 0.992 137 T CA 0.049 62.136 62.100 -0.022 0.000 0.954 137 T CB -0.129 68.689 68.868 -0.082 0.000 0.934 137 T HN 1.088 nan 8.240 nan 0.000 0.440 138 F N 0.356 120.180 119.950 -0.209 0.000 2.713 138 F HA 0.718 5.249 4.527 0.008 0.000 0.311 138 F C -1.848 173.741 175.800 -0.352 0.000 1.141 138 F CA -1.848 56.005 58.000 -0.245 0.000 0.939 138 F CB 0.837 39.785 39.000 -0.086 0.000 1.325 138 F HN 0.294 nan 8.300 nan 0.000 0.453 139 Y N 1.296 121.662 120.300 0.109 0.000 2.320 139 Y HA 0.506 5.059 4.550 0.004 0.000 0.324 139 Y C 0.024 175.898 175.900 -0.044 0.000 1.190 139 Y CA -0.466 57.648 58.100 0.024 0.000 1.215 139 Y CB 1.167 39.693 38.460 0.109 0.000 1.221 139 Y HN 0.515 nan 8.280 nan 0.000 0.486 140 Q N 1.866 121.753 119.800 0.145 0.000 2.274 140 Q HA 0.401 4.744 4.340 0.004 0.000 0.260 140 Q C -1.638 174.397 176.000 0.058 0.000 0.974 140 Q CA -0.955 54.809 55.803 -0.066 0.000 0.876 140 Q CB 1.681 30.448 28.738 0.048 0.000 1.297 140 Q HN 0.488 nan 8.270 nan 0.000 0.446 141 Y N 0.629 120.716 120.300 -0.355 0.000 2.331 141 Y HA 0.399 4.952 4.550 0.006 0.000 0.338 141 Y C -0.883 174.638 175.900 -0.632 0.000 0.992 141 Y CA -1.641 56.092 58.100 -0.612 0.000 1.121 141 Y CB 0.717 38.455 38.460 -1.204 0.000 1.184 141 Y HN 0.541 nan 8.280 nan 0.000 0.469 142 W N 0.895 122.085 121.300 -0.183 0.000 2.656 142 W HA 0.670 5.334 4.660 0.006 0.000 0.327 142 W C -0.502 176.212 176.519 0.324 0.000 1.041 142 W CA -0.580 56.831 57.345 0.110 0.000 1.229 142 W CB 2.047 31.586 29.460 0.131 0.000 1.397 142 W HN 0.246 nan 8.180 nan 0.000 0.479 143 S N 1.789 117.965 115.700 0.792 0.000 2.454 143 S HA 0.707 5.180 4.470 0.004 0.000 0.306 143 S C -0.898 174.114 174.600 0.688 0.000 1.100 143 S CA -0.712 57.932 58.200 0.740 0.000 1.087 143 S CB 1.226 64.796 63.200 0.617 0.000 1.019 143 S HN 0.203 nan 8.310 nan 0.000 0.480 144 V N 3.919 124.226 119.914 0.656 0.000 2.443 144 V HA 0.424 4.547 4.120 0.004 0.000 0.293 144 V C 0.298 176.622 176.094 0.383 0.000 1.021 144 V CA -0.905 61.672 62.300 0.461 0.000 0.848 144 V CB 1.494 33.416 31.823 0.165 0.000 0.998 144 V HN 0.786 nan 8.190 nan 0.000 0.424 145 R N 2.459 123.134 120.500 0.292 0.000 2.585 145 R HA 0.075 4.417 4.340 0.004 0.000 0.275 145 R C 1.179 177.557 176.300 0.130 0.000 1.018 145 R CA 0.239 56.242 56.100 -0.162 0.000 1.072 145 R CB 0.550 30.740 30.300 -0.183 0.000 0.953 145 R HN 0.749 nan 8.270 nan 0.000 0.419 146 Q N 0.663 120.481 119.800 0.030 0.000 2.297 146 Q HA -0.055 4.287 4.340 0.004 0.000 0.204 146 Q C 0.158 176.290 176.000 0.220 0.000 0.962 146 Q CA 1.094 56.968 55.803 0.118 0.000 0.879 146 Q CB 0.305 29.078 28.738 0.058 0.000 0.947 146 Q HN 0.639 nan 8.270 nan 0.000 0.462 147 S N -0.646 115.161 115.700 0.178 0.000 2.570 147 S HA 0.466 4.938 4.470 0.004 0.000 0.286 147 S C -0.929 173.691 174.600 0.034 0.000 1.099 147 S CA -1.167 57.117 58.200 0.141 0.000 0.913 147 S CB 2.154 65.384 63.200 0.050 0.000 1.085 147 S HN -0.049 nan 8.310 nan 0.000 0.480 148 K N 0.881 121.155 120.400 -0.210 0.000 2.382 148 K HA 0.323 4.645 4.320 0.004 0.000 0.275 148 K C 0.066 176.622 176.600 -0.074 0.000 1.009 148 K CA -0.135 55.971 56.287 -0.301 0.000 0.970 148 K CB 0.469 32.663 32.500 -0.510 0.000 0.934 148 K HN 0.624 nan 8.250 nan 0.000 0.479 149 R N 1.370 121.878 120.500 0.013 0.000 2.651 149 R HA 0.330 4.672 4.340 0.004 0.000 0.278 149 R C -1.755 174.634 176.300 0.148 0.000 1.010 149 R CA -0.631 55.515 56.100 0.078 0.000 0.896 149 R CB 1.593 31.961 30.300 0.113 0.000 1.211 149 R HN 0.374 nan 8.270 nan 0.000 0.456 150 V N 3.498 123.495 119.914 0.138 0.000 2.289 150 V HA 0.708 4.830 4.120 0.004 0.000 0.272 150 V C -0.043 176.104 176.094 0.088 0.000 1.026 150 V CA 0.112 62.537 62.300 0.209 0.000 0.807 150 V CB 0.816 32.762 31.823 0.205 0.000 1.044 150 V HN 1.059 nan 8.190 nan 0.000 0.443 151 G N 2.463 111.216 108.800 -0.078 0.000 2.627 151 G HA2 0.548 4.510 3.960 0.004 0.000 0.680 151 G HA3 0.548 4.510 3.960 0.004 0.000 0.680 151 G C -0.262 174.342 174.900 -0.494 0.000 1.341 151 G CA 0.006 44.739 45.100 -0.611 0.000 0.835 151 G HN 1.772 nan 8.290 nan 0.000 0.643 152 G N -0.732 107.678 108.800 -0.650 0.000 2.302 152 G HA2 0.608 4.570 3.960 0.004 0.000 0.276 152 G HA3 0.608 4.570 3.960 0.004 0.000 0.276 152 G C -0.484 174.354 174.900 -0.104 0.000 1.316 152 G CA 0.477 45.441 45.100 -0.227 0.000 0.988 152 G HN 1.632 nan 8.290 nan 0.000 0.479 153 T N 0.473 115.059 114.554 0.053 0.000 2.859 153 T HA 0.669 5.022 4.350 0.004 0.000 0.281 153 T C -0.029 174.777 174.700 0.177 0.000 1.005 153 T CA -0.127 62.044 62.100 0.118 0.000 1.025 153 T CB 1.240 70.150 68.868 0.070 0.000 0.977 153 T HN 0.520 nan 8.240 nan 0.000 0.458 154 I N 2.665 123.343 120.570 0.179 0.000 2.390 154 I HA 0.214 4.386 4.170 0.004 0.000 0.283 154 I C 0.288 176.417 176.117 0.021 0.000 1.016 154 I CA -0.559 60.818 61.300 0.129 0.000 1.151 154 I CB 1.461 39.536 38.000 0.124 0.000 1.293 154 I HN 0.534 nan 8.210 nan 0.000 0.458 155 T N 4.607 119.157 114.554 -0.007 0.000 3.185 155 T HA 0.049 4.401 4.350 0.004 0.000 0.287 155 T C 1.480 176.058 174.700 -0.203 0.000 1.051 155 T CA -0.169 61.868 62.100 -0.105 0.000 1.051 155 T CB 0.142 68.949 68.868 -0.102 0.000 1.034 155 T HN 0.624 nan 8.240 nan 0.000 0.685 156 T N 2.499 116.858 114.554 -0.326 0.000 2.737 156 T HA -0.131 4.222 4.350 0.004 0.000 0.269 156 T C 2.452 176.593 174.700 -0.932 0.000 1.040 156 T CA 1.452 63.135 62.100 -0.694 0.000 1.142 156 T CB -0.417 67.938 68.868 -0.856 0.000 0.861 156 T HN 0.690 nan 8.240 nan 0.000 0.456 157 G N 2.155 110.605 108.800 -0.584 0.000 2.442 157 G HA2 -0.294 3.668 3.960 0.004 0.000 0.219 157 G HA3 -0.294 3.668 3.960 0.004 0.000 0.219 157 G C 1.658 176.347 174.900 -0.352 0.000 1.141 157 G CA 0.796 45.660 45.100 -0.393 0.000 0.763 157 G HN 0.408 nan 8.290 nan 0.000 0.554 158 N N 0.328 118.798 118.700 -0.383 0.000 2.120 158 N HA -0.073 4.670 4.740 0.004 0.000 0.188 158 N C 1.901 177.062 175.510 -0.580 0.000 1.024 158 N CA 1.042 53.838 53.050 -0.424 0.000 0.852 158 N CB -0.520 37.701 38.487 -0.444 0.000 1.003 158 N HN 0.442 nan 8.380 nan 0.000 0.424 159 H N -0.346 118.347 119.070 -0.629 0.000 2.333 159 H HA -0.007 4.552 4.556 0.004 0.000 0.302 159 H C 1.737 176.379 175.328 -1.144 0.000 1.075 159 H CA 0.840 56.309 56.048 -0.966 0.000 1.348 159 H CB -0.353 28.757 29.762 -1.087 0.000 1.393 159 H HN 0.155 nan 8.280 nan 0.000 0.509 160 F N 1.832 121.285 119.950 -0.828 0.000 2.126 160 F HA -0.161 4.368 4.527 0.003 0.000 0.299 160 F C 2.207 177.833 175.800 -0.289 0.000 1.096 160 F CA 0.796 58.485 58.000 -0.518 0.000 1.255 160 F CB -0.840 37.992 39.000 -0.279 0.000 0.997 160 F HN 0.112 nan 8.300 nan 0.000 0.479 161 D N -0.040 120.310 120.400 -0.084 0.000 2.117 161 D HA -0.095 4.547 4.640 0.004 0.000 0.198 161 D C 2.389 178.633 176.300 -0.092 0.000 0.982 161 D CA 1.439 55.392 54.000 -0.077 0.000 0.828 161 D CB -0.614 40.125 40.800 -0.102 0.000 0.967 161 D HN 0.190 nan 8.370 nan 0.000 0.464 162 A N 0.813 123.530 122.820 -0.172 0.000 1.902 162 A HA -0.170 4.152 4.320 0.004 0.000 0.217 162 A C 2.015 179.616 177.584 0.029 0.000 1.181 162 A CA 1.056 53.026 52.037 -0.112 0.000 0.623 162 A CB -0.996 17.902 19.000 -0.170 0.000 0.818 162 A HN 0.222 nan 8.150 nan 0.000 0.443 163 W N -0.334 120.923 121.300 -0.072 0.000 2.355 163 W HA -0.070 4.591 4.660 0.002 0.000 0.309 163 W C 2.844 179.232 176.519 -0.218 0.000 1.206 163 W CA 0.735 57.981 57.345 -0.165 0.000 1.284 163 W CB -1.431 27.934 29.460 -0.158 0.000 1.145 163 W HN 0.438 nan 8.180 nan 0.000 0.502 164 A N 0.707 123.573 122.820 0.076 0.000 1.940 164 A HA -0.245 4.077 4.320 0.004 0.000 0.219 164 A C 2.202 179.761 177.584 -0.042 0.000 1.176 164 A CA 2.988 55.017 52.037 -0.013 0.000 0.631 164 A CB -1.240 17.757 19.000 -0.005 0.000 0.814 164 A HN 0.289 nan 8.150 nan 0.000 0.446 165 S N -0.329 115.350 115.700 -0.035 0.000 2.474 165 S HA -0.013 4.460 4.470 0.004 0.000 0.235 165 S C 1.124 175.684 174.600 -0.066 0.000 0.997 165 S CA 1.175 59.344 58.200 -0.050 0.000 0.949 165 S CB -0.667 62.503 63.200 -0.051 0.000 0.766 165 S HN 1.132 nan 8.310 nan 0.000 0.517 166 V N -2.844 117.023 119.914 -0.079 0.000 3.043 166 V HA 0.769 4.891 4.120 0.004 0.000 0.357 166 V C 1.141 177.146 176.094 -0.149 0.000 1.372 166 V CA -0.198 62.034 62.300 -0.114 0.000 1.214 166 V CB -0.813 30.928 31.823 -0.137 0.000 1.224 166 V HN 0.668 nan 8.190 nan 0.000 0.507 167 G N 1.153 109.871 108.800 -0.136 0.000 2.143 167 G HA2 -0.221 3.741 3.960 0.004 0.000 0.249 167 G HA3 -0.221 3.741 3.960 0.004 0.000 0.249 167 G C -0.133 174.633 174.900 -0.224 0.000 0.981 167 G CA 0.327 45.338 45.100 -0.149 0.000 0.665 167 G HN 0.640 nan 8.290 nan 0.000 0.528 168 L N 1.253 122.275 121.223 -0.333 0.000 2.270 168 L HA 0.390 4.732 4.340 0.004 0.000 0.286 168 L C -0.331 176.305 176.870 -0.390 0.000 1.059 168 L CA -0.986 53.436 54.840 -0.695 0.000 0.839 168 L CB 0.635 41.886 42.059 -1.347 0.000 1.221 168 L HN -0.012 nan 8.230 nan 0.000 0.431 169 N N 4.166 122.811 118.700 -0.090 0.000 2.444 169 N HA 0.430 5.172 4.740 0.004 0.000 0.271 169 N C -0.391 175.230 175.510 0.184 0.000 1.069 169 N CA -0.231 52.842 53.050 0.038 0.000 0.965 169 N CB 1.778 40.281 38.487 0.027 0.000 1.092 169 N HN 0.434 nan 8.380 nan 0.000 0.476 170 L N 1.031 122.294 121.223 0.067 0.000 2.350 170 L HA 0.433 4.775 4.340 0.004 0.000 0.275 170 L C 1.604 178.379 176.870 -0.160 0.000 1.099 170 L CA -0.427 54.370 54.840 -0.073 0.000 0.808 170 L CB 0.892 42.752 42.059 -0.331 0.000 1.149 170 L HN 0.534 nan 8.230 nan 0.000 0.442 171 G N 1.122 109.800 108.800 -0.202 0.000 2.582 171 G HA2 0.185 4.148 3.960 0.004 0.000 0.232 171 G HA3 0.185 4.148 3.960 0.004 0.000 0.232 171 G C -0.372 174.373 174.900 -0.258 0.000 1.458 171 G CA -0.381 44.610 45.100 -0.181 0.000 1.062 171 G HN 0.484 nan 8.290 nan 0.000 0.566 172 T N 1.334 115.782 114.554 -0.177 0.000 2.799 172 T HA 0.189 4.541 4.350 0.004 0.000 0.296 172 T C -0.019 174.588 174.700 -0.156 0.000 0.947 172 T CA 0.023 62.040 62.100 -0.138 0.000 1.141 172 T CB 0.027 68.851 68.868 -0.074 0.000 0.891 172 T HN 0.281 nan 8.240 nan 0.000 0.533 173 H N 4.098 123.138 119.070 -0.050 0.000 3.004 173 H HA 0.082 4.640 4.556 0.002 0.000 0.316 173 H C 0.795 176.102 175.328 -0.036 0.000 1.014 173 H CA 0.380 56.410 56.048 -0.030 0.000 1.454 173 H CB 0.549 30.310 29.762 -0.001 0.000 1.472 173 H HN 0.560 nan 8.280 nan 0.000 0.571 174 N N 2.196 120.936 118.700 0.066 0.000 2.818 174 N HA -0.017 4.725 4.740 0.004 0.000 0.312 174 N C -0.190 175.332 175.510 0.020 0.000 1.368 174 N CA -0.475 52.563 53.050 -0.019 0.000 0.817 174 N CB 0.693 39.095 38.487 -0.143 0.000 1.116 174 N HN 0.431 nan 8.380 nan 0.000 0.519 175 Y N 0.499 120.785 120.300 -0.024 0.000 2.385 175 Y HA 0.296 4.847 4.550 0.003 0.000 0.346 175 Y C -0.063 175.893 175.900 0.095 0.000 1.270 175 Y CA -0.527 57.538 58.100 -0.058 0.000 1.472 175 Y CB 0.144 38.527 38.460 -0.129 0.000 1.354 175 Y HN 0.361 nan 8.280 nan 0.000 0.611 176 Q N 3.488 123.581 119.800 0.487 0.000 2.334 176 Q HA 0.585 4.927 4.340 0.004 0.000 0.249 176 Q C -1.854 174.497 176.000 0.585 0.000 0.909 176 Q CA -0.626 55.444 55.803 0.446 0.000 0.823 176 Q CB 1.403 30.385 28.738 0.408 0.000 1.353 176 Q HN 0.905 nan 8.270 nan 0.000 0.433 177 I N -0.146 120.730 120.570 0.509 0.000 2.969 177 I HA 0.601 4.774 4.170 0.004 0.000 0.307 177 I C -1.043 175.294 176.117 0.367 0.000 1.149 177 I CA -1.434 60.139 61.300 0.456 0.000 1.008 177 I CB 2.111 40.341 38.000 0.383 0.000 1.232 177 I HN 0.609 nan 8.210 nan 0.000 0.435 178 M N 4.294 124.090 119.600 0.326 0.000 2.201 178 M HA 0.630 5.112 4.480 0.004 0.000 0.345 178 M C -0.358 176.094 176.300 0.253 0.000 1.352 178 M CA -0.112 55.332 55.300 0.239 0.000 1.218 178 M CB 0.056 32.791 32.600 0.226 0.000 1.512 178 M HN 0.795 nan 8.290 nan 0.000 0.447 179 A N 3.433 126.354 122.820 0.168 0.000 2.306 179 A HA 0.829 5.151 4.320 0.004 0.000 0.330 179 A C -0.309 177.322 177.584 0.079 0.000 1.146 179 A CA -0.601 51.492 52.037 0.095 0.000 0.827 179 A CB 0.721 19.675 19.000 -0.077 0.000 1.178 179 A HN 0.681 nan 8.150 nan 0.000 0.490 180 T N 1.433 116.022 114.554 0.059 0.000 2.794 180 T HA 0.531 4.883 4.350 0.004 0.000 0.280 180 T C -0.468 173.863 174.700 -0.615 0.000 0.987 180 T CA -0.261 61.828 62.100 -0.019 0.000 0.993 180 T CB 1.127 70.232 68.868 0.395 0.000 0.939 180 T HN 0.715 nan 8.240 nan 0.000 0.449 181 E N 1.380 121.278 120.200 -0.503 0.000 2.248 181 E HA 0.636 4.988 4.350 0.004 0.000 0.267 181 E C -0.647 175.488 176.600 -0.775 0.000 0.877 181 E CA -0.836 55.099 56.400 -0.775 0.000 0.759 181 E CB 1.359 30.902 29.700 -0.261 0.000 1.182 181 E HN 0.768 nan 8.360 nan 0.000 0.418 182 G N 2.431 110.655 108.800 -0.960 0.000 2.482 182 G HA2 0.445 4.407 3.960 0.004 0.000 0.317 182 G HA3 0.445 4.407 3.960 0.004 0.000 0.317 182 G C -2.058 172.804 174.900 -0.062 0.000 1.241 182 G CA -0.490 44.324 45.100 -0.477 0.000 0.967 182 G HN 0.445 nan 8.290 nan 0.000 0.482 183 Y N 0.946 121.204 120.300 -0.070 0.000 2.327 183 Y HA 0.338 4.889 4.550 0.002 0.000 0.325 183 Y C 0.599 176.535 175.900 0.060 0.000 0.999 183 Y CA -0.466 57.627 58.100 -0.012 0.000 1.195 183 Y CB 1.340 39.745 38.460 -0.092 0.000 1.132 183 Y HN 0.787 nan 8.280 nan 0.000 0.455 184 Q N 3.073 122.641 119.800 -0.386 0.000 2.431 184 Q HA -0.223 4.119 4.340 0.004 0.000 0.344 184 Q C -0.487 175.511 176.000 -0.004 0.000 1.384 184 Q CA 1.304 56.943 55.803 -0.273 0.000 0.984 184 Q CB -1.337 27.113 28.738 -0.479 0.000 1.204 184 Q HN 0.700 nan 8.270 nan 0.000 0.392 185 S N -2.477 113.321 115.700 0.164 0.000 2.752 185 S HA 0.815 5.287 4.470 0.004 0.000 0.284 185 S C -0.728 174.077 174.600 0.342 0.000 1.189 185 S CA -0.696 57.666 58.200 0.268 0.000 0.835 185 S CB 2.631 66.061 63.200 0.383 0.000 1.192 185 S HN 0.084 nan 8.310 nan 0.000 0.506 186 S N -1.001 114.762 115.700 0.105 0.000 2.548 186 S HA 1.000 5.472 4.470 0.004 0.000 0.286 186 S C -0.043 174.056 174.600 -0.835 0.000 1.098 186 S CA -0.127 57.864 58.200 -0.349 0.000 0.930 186 S CB 1.449 64.516 63.200 -0.221 0.000 1.070 186 S HN 1.588 nan 8.310 nan 0.000 0.480 187 G N 0.878 108.652 108.800 -1.710 0.000 2.325 187 G HA2 0.608 4.570 3.960 0.004 0.000 0.295 187 G HA3 0.608 4.570 3.960 0.004 0.000 0.295 187 G C -1.439 172.501 174.900 -1.600 0.000 1.274 187 G CA -0.004 44.112 45.100 -1.639 0.000 0.857 187 G HN 1.322 nan 8.290 nan 0.000 0.499 188 S N -1.585 113.545 115.700 -0.950 0.000 2.588 188 S HA 0.918 5.390 4.470 0.004 0.000 0.269 188 S C -0.539 174.179 174.600 0.198 0.000 1.157 188 S CA 0.438 58.509 58.200 -0.216 0.000 0.824 188 S CB 1.527 64.625 63.200 -0.171 0.000 1.126 188 S HN 2.447 nan 8.310 nan 0.000 0.464 189 S N 0.054 115.964 115.700 0.351 0.000 2.625 189 S HA 0.790 5.262 4.470 0.004 0.000 0.271 189 S C -2.265 172.402 174.600 0.112 0.000 1.161 189 S CA -0.603 57.803 58.200 0.342 0.000 0.820 189 S CB 2.087 65.647 63.200 0.601 0.000 1.137 189 S HN 0.913 nan 8.310 nan 0.000 0.470 190 D N 0.794 121.204 120.400 0.015 0.000 2.470 190 D HA 0.446 5.088 4.640 0.004 0.000 0.233 190 D C -1.493 174.701 176.300 -0.177 0.000 1.372 190 D CA -0.256 53.663 54.000 -0.135 0.000 0.994 190 D CB 0.930 41.689 40.800 -0.067 0.000 1.377 190 D HN 0.563 nan 8.370 nan 0.000 0.586 191 I N 2.267 122.574 120.570 -0.439 0.000 2.582 191 I HA 0.359 4.532 4.170 0.004 0.000 0.292 191 I C -0.014 175.937 176.117 -0.277 0.000 1.066 191 I CA -0.441 60.671 61.300 -0.313 0.000 1.053 191 I CB 2.019 39.826 38.000 -0.322 0.000 1.241 191 I HN 0.212 nan 8.210 nan 0.000 0.421 192 T N 4.915 119.428 114.554 -0.067 0.000 2.792 192 T HA 0.513 4.865 4.350 0.004 0.000 0.280 192 T C -0.422 174.299 174.700 0.035 0.000 0.990 192 T CA -0.431 61.633 62.100 -0.060 0.000 0.960 192 T CB 2.431 71.265 68.868 -0.056 0.000 0.939 192 T HN 0.342 nan 8.240 nan 0.000 0.439 193 V N 3.453 123.338 119.914 -0.049 0.000 2.732 193 V HA 0.908 5.031 4.120 0.004 0.000 0.310 193 V C -0.574 175.562 176.094 0.070 0.000 1.053 193 V CA -0.256 62.088 62.300 0.073 0.000 0.957 193 V CB 1.912 33.786 31.823 0.085 0.000 1.018 193 V HN 1.131 nan 8.190 nan 0.000 0.452 194 S N 4.011 119.916 115.700 0.342 0.000 2.570 194 S HA 0.668 5.140 4.470 0.004 0.000 0.270 194 S C -0.999 173.968 174.600 0.612 0.000 1.149 194 S CA -0.848 57.653 58.200 0.502 0.000 0.837 194 S CB 1.848 65.242 63.200 0.322 0.000 1.124 194 S HN 0.983 nan 8.310 nan 0.000 0.465 195 E N 0.385 120.957 120.200 0.619 0.000 2.243 195 E HA 0.763 5.115 4.350 0.004 0.000 0.260 195 E C 0.393 177.094 176.600 0.169 0.000 0.985 195 E CA -0.924 55.666 56.400 0.317 0.000 0.858 195 E CB 1.214 31.001 29.700 0.145 0.000 1.210 195 E HN 1.720 nan 8.360 nan 0.000 0.411 196 G N 0.000 108.834 108.800 0.057 0.000 5.446 196 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 196 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 196 G CA 0.000 45.120 45.100 0.034 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925