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 2ram_1_B DATA FIRST_RESID 19 DATA SEQUENCE PYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.388 177.300 0.146 0.000 1.155 19 P CA 0.000 63.147 63.100 0.077 0.000 0.800 19 P CB 0.000 31.727 31.700 0.045 0.000 0.726 20 Y N -2.029 118.282 120.300 0.018 0.000 2.480 20 Y HA 0.661 5.213 4.550 0.003 0.000 0.329 20 Y C -1.189 174.711 175.900 0.001 0.000 1.127 20 Y CA -1.342 56.759 58.100 0.002 0.000 1.037 20 Y CB 0.390 38.852 38.460 0.003 0.000 1.320 20 Y HN 0.151 nan 8.280 nan 0.000 0.446 21 V N 3.315 123.321 119.914 0.154 0.000 2.775 21 V HA 0.313 4.434 4.120 0.001 0.000 0.299 21 V C -0.071 176.106 176.094 0.139 0.000 1.062 21 V CA -0.180 62.162 62.300 0.069 0.000 1.063 21 V CB 1.308 33.149 31.823 0.029 0.000 0.994 21 V HN 0.880 nan 8.190 nan 0.000 0.483 22 E N 3.350 123.577 120.200 0.044 0.000 2.278 22 E HA 0.434 4.784 4.350 0.001 0.000 0.272 22 E C -1.459 175.098 176.600 -0.071 0.000 0.890 22 E CA -0.765 55.667 56.400 0.054 0.000 0.770 22 E CB 1.712 31.494 29.700 0.137 0.000 1.212 22 E HN 0.636 nan 8.360 nan 0.000 0.415 23 I N 6.546 127.045 120.570 -0.118 0.000 2.308 23 I HA 0.147 4.317 4.170 0.001 0.000 0.293 23 I C 0.978 177.043 176.117 -0.086 0.000 1.078 23 I CA -0.138 61.050 61.300 -0.186 0.000 1.292 23 I CB 0.448 38.310 38.000 -0.231 0.000 1.423 23 I HN 0.573 nan 8.210 nan 0.000 0.493 24 I N 2.110 122.641 120.570 -0.065 0.000 3.928 24 I HA 0.328 4.498 4.170 0.001 0.000 0.335 24 I C 0.343 176.450 176.117 -0.017 0.000 1.325 24 I CA 0.470 61.754 61.300 -0.028 0.000 1.107 24 I CB 0.108 38.095 38.000 -0.021 0.000 1.014 24 I HN 0.417 nan 8.210 nan 0.000 0.400 25 E N 1.567 121.753 120.200 -0.024 0.000 2.738 25 E HA 0.236 4.586 4.350 0.001 0.000 0.347 25 E C -1.024 175.582 176.600 0.010 0.000 1.077 25 E CA -0.291 56.114 56.400 0.008 0.000 0.755 25 E CB 0.542 30.261 29.700 0.031 0.000 1.576 25 E HN 0.211 nan 8.360 nan 0.000 0.379 26 Q N 3.628 123.420 119.800 -0.014 0.000 2.392 26 Q HA 0.242 4.582 4.340 0.001 0.000 0.262 26 Q C -1.982 174.049 176.000 0.052 0.000 1.003 26 Q CA -1.379 54.369 55.803 -0.091 0.000 0.888 26 Q CB 0.487 29.087 28.738 -0.231 0.000 1.260 26 Q HN 0.437 nan 8.270 nan 0.000 0.435 27 P HA 0.069 nan 4.420 nan 0.000 0.274 27 P C -0.629 176.827 177.300 0.259 0.000 1.246 27 P CA -0.197 63.005 63.100 0.170 0.000 0.795 27 P CB 0.766 32.554 31.700 0.146 0.000 1.006 28 K N 1.687 122.188 120.400 0.168 0.000 2.378 28 K HA 0.010 4.330 4.320 0.001 0.000 0.288 28 K C 1.653 178.345 176.600 0.154 0.000 1.057 28 K CA 0.124 56.497 56.287 0.143 0.000 0.971 28 K CB 0.229 32.782 32.500 0.088 0.000 0.975 28 K HN 0.363 nan 8.250 nan 0.000 0.475 29 Q N 2.220 122.095 119.800 0.125 0.000 2.124 29 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 29 Q C 0.019 176.149 176.000 0.217 0.000 0.977 29 Q CA 1.434 57.312 55.803 0.125 0.000 0.850 29 Q CB 0.191 28.947 28.738 0.029 0.000 0.901 29 Q HN 0.338 nan 8.270 nan 0.000 0.429 30 R N -2.190 118.399 120.500 0.147 0.000 2.854 30 R HA 0.488 4.829 4.340 0.001 0.000 0.271 30 R C 0.222 176.568 176.300 0.078 0.000 0.996 30 R CA 0.344 56.518 56.100 0.123 0.000 0.961 30 R CB 1.890 32.232 30.300 0.069 0.000 1.182 30 R HN 0.177 nan 8.270 nan 0.000 0.479 31 G N 0.279 109.112 108.800 0.054 0.000 2.184 31 G HA2 -0.220 3.741 3.960 0.001 0.000 0.206 31 G HA3 -0.220 3.741 3.960 0.001 0.000 0.206 31 G C -0.223 174.698 174.900 0.035 0.000 0.995 31 G CA -0.208 44.913 45.100 0.034 0.000 0.651 31 G HN 0.416 nan 8.290 nan 0.000 0.511 32 M N 1.040 120.672 119.600 0.053 0.000 2.243 32 M HA 0.576 5.057 4.480 0.001 0.000 0.324 32 M C 0.085 176.369 176.300 -0.028 0.000 1.031 32 M CA -0.809 54.533 55.300 0.069 0.000 0.949 32 M CB 1.298 33.992 32.600 0.158 0.000 1.615 32 M HN 0.177 nan 8.290 nan 0.000 0.430 33 R N 3.048 123.529 120.500 -0.031 0.000 2.349 33 R HA 0.452 4.792 4.340 0.001 0.000 0.299 33 R C -1.530 174.783 176.300 0.022 0.000 1.027 33 R CA -0.434 55.585 56.100 -0.135 0.000 0.958 33 R CB 0.904 31.174 30.300 -0.050 0.000 1.047 33 R HN 0.456 nan 8.270 nan 0.000 0.468 34 F N 3.207 123.110 119.950 -0.079 0.000 2.411 34 F HA 0.351 4.879 4.527 0.001 0.000 0.355 34 F C 0.754 176.462 175.800 -0.153 0.000 1.117 34 F CA -1.098 56.801 58.000 -0.167 0.000 1.139 34 F CB 0.521 39.325 39.000 -0.327 0.000 1.120 34 F HN 0.263 nan 8.300 nan 0.000 0.493 35 R N 1.960 122.505 120.500 0.074 0.000 2.537 35 R HA 0.153 4.493 4.340 0.001 0.000 0.280 35 R C -1.046 175.264 176.300 0.016 0.000 1.058 35 R CA -0.088 56.050 56.100 0.062 0.000 1.057 35 R CB -0.109 30.223 30.300 0.052 0.000 0.973 35 R HN 0.424 nan 8.270 nan 0.000 0.438 36 Y N 1.796 122.101 120.300 0.008 0.000 2.304 36 Y HA 0.045 4.595 4.550 0.001 0.000 0.327 36 Y C 1.679 177.580 175.900 0.003 0.000 1.209 36 Y CA 0.081 58.184 58.100 0.005 0.000 1.299 36 Y CB 1.139 39.604 38.460 0.010 0.000 1.249 36 Y HN 0.573 nan 8.280 nan 0.000 0.519 37 K N 1.126 121.613 120.400 0.146 0.000 2.160 37 K HA -0.225 4.096 4.320 0.001 0.000 0.206 37 K C 1.877 178.529 176.600 0.086 0.000 1.047 37 K CA 1.905 58.242 56.287 0.084 0.000 0.930 37 K CB -0.386 32.150 32.500 0.060 0.000 0.720 37 K HN 0.956 nan 8.250 nan 0.000 0.450 38 C N 0.621 119.989 119.300 0.113 0.000 2.413 38 C HA -0.026 4.434 4.460 0.001 0.000 0.277 38 C C 1.808 176.828 174.990 0.050 0.000 1.265 38 C CA 0.726 59.782 59.018 0.063 0.000 1.752 38 C CB -0.991 26.768 27.740 0.032 0.000 1.998 38 C HN 0.418 nan 8.230 nan 0.000 0.489 39 E N 1.571 121.815 120.200 0.074 0.000 2.516 39 E HA 0.310 4.661 4.350 0.001 0.000 0.199 39 E C 1.578 178.204 176.600 0.043 0.000 1.069 39 E CA 0.423 56.857 56.400 0.056 0.000 0.876 39 E CB -0.494 29.253 29.700 0.077 0.000 0.843 39 E HN 0.880 nan 8.360 nan 0.000 0.530 40 G N 2.345 111.170 108.800 0.041 0.000 2.682 40 G HA2 -0.433 3.528 3.960 0.001 0.000 0.256 40 G HA3 -0.433 3.528 3.960 0.001 0.000 0.256 40 G C 0.521 175.438 174.900 0.028 0.000 1.333 40 G CA 0.532 45.649 45.100 0.029 0.000 0.904 40 G HN 0.359 nan 8.290 nan 0.000 0.569 41 R N 0.135 120.648 120.500 0.021 0.000 2.171 41 R HA -0.120 4.220 4.340 0.001 0.000 0.232 41 R C 2.686 179.001 176.300 0.025 0.000 1.116 41 R CA 3.761 59.873 56.100 0.021 0.000 0.901 41 R CB -0.891 29.420 30.300 0.017 0.000 0.850 41 R HN 2.258 nan 8.270 nan 0.000 0.431 42 S N -1.769 113.946 115.700 0.024 0.000 4.151 42 S HA -0.353 4.118 4.470 0.001 0.000 0.533 42 S C -0.179 174.437 174.600 0.027 0.000 1.753 42 S CA 2.319 60.535 58.200 0.026 0.000 4.124 42 S CB -1.745 61.472 63.200 0.029 0.000 0.941 42 S HN 1.475 nan 8.310 nan 0.000 0.454 43 A N -0.356 122.483 122.820 0.032 0.000 2.572 43 A HA 0.628 4.949 4.320 0.001 0.000 0.303 43 A C -0.048 177.560 177.584 0.041 0.000 1.059 43 A CA 0.456 52.514 52.037 0.035 0.000 0.788 43 A CB 0.501 19.521 19.000 0.034 0.000 1.282 43 A HN 2.095 nan 8.150 nan 0.000 0.397 44 G N -0.039 108.788 108.800 0.045 0.000 2.635 44 G HA2 0.675 4.636 3.960 0.001 0.000 0.295 44 G HA3 0.675 4.636 3.960 0.001 0.000 0.295 44 G C -1.033 173.901 174.900 0.057 0.000 1.359 44 G CA 0.512 45.642 45.100 0.049 0.000 1.232 44 G HN 1.827 nan 8.290 nan 0.000 0.597 45 S N 2.535 118.278 115.700 0.071 0.000 2.461 45 S HA 0.325 4.795 4.470 0.001 0.000 0.245 45 S C 0.031 174.693 174.600 0.103 0.000 1.039 45 S CA -0.638 57.621 58.200 0.097 0.000 1.077 45 S CB -0.031 63.251 63.200 0.135 0.000 1.171 45 S HN 0.659 nan 8.310 nan 0.000 0.433 46 I N 6.613 127.235 120.570 0.087 0.000 2.821 46 I HA 0.140 4.311 4.170 0.001 0.000 0.294 46 I C -1.591 174.587 176.117 0.102 0.000 1.210 46 I CA -0.645 60.705 61.300 0.083 0.000 1.430 46 I CB 0.307 38.336 38.000 0.049 0.000 1.356 46 I HN 0.451 nan 8.210 nan 0.000 0.563 47 P HA 0.270 nan 4.420 nan 0.000 0.284 47 P C -0.249 177.060 177.300 0.015 0.000 1.287 47 P CA -0.425 62.670 63.100 -0.009 0.000 0.824 47 P CB 1.043 32.729 31.700 -0.022 0.000 1.180 48 G N -0.409 108.361 108.800 -0.050 0.000 2.537 48 G HA2 0.085 4.045 3.960 0.001 0.000 0.273 48 G HA3 0.085 4.045 3.960 0.001 0.000 0.273 48 G C 0.191 175.114 174.900 0.038 0.000 1.189 48 G CA -0.415 44.693 45.100 0.012 0.000 0.881 48 G HN 0.593 nan 8.290 nan 0.000 0.535 49 E N 0.080 120.325 120.200 0.074 0.000 2.506 49 E HA 0.005 4.356 4.350 0.001 0.000 0.210 49 E C 0.873 177.505 176.600 0.054 0.000 1.325 49 E CA 0.106 56.563 56.400 0.095 0.000 1.273 49 E CB -0.320 29.467 29.700 0.144 0.000 1.276 49 E HN 0.592 nan 8.360 nan 0.000 0.442 50 R N -1.660 118.855 120.500 0.025 0.000 2.526 50 R HA 0.021 4.361 4.340 0.001 0.000 0.067 50 R C -0.299 175.991 176.300 -0.017 0.000 0.504 50 R CA -0.218 55.888 56.100 0.009 0.000 0.732 50 R CB -1.174 29.134 30.300 0.013 0.000 0.925 50 R HN -0.011 nan 8.270 nan 0.000 0.574 51 S N 0.790 116.466 115.700 -0.040 0.000 2.579 51 S HA 0.446 4.917 4.470 0.001 0.000 0.275 51 S C -0.077 174.496 174.600 -0.044 0.000 1.345 51 S CA 1.128 59.278 58.200 -0.083 0.000 1.031 51 S CB 1.411 64.522 63.200 -0.149 0.000 0.892 51 S HN 0.427 nan 8.310 nan 0.000 0.529 52 T N 1.498 116.026 114.554 -0.042 0.000 2.677 52 T HA 0.296 4.646 4.350 0.001 0.000 0.305 52 T C -0.860 173.835 174.700 -0.010 0.000 1.569 52 T CA 0.044 62.133 62.100 -0.018 0.000 0.984 52 T CB -0.033 68.830 68.868 -0.008 0.000 1.629 52 T HN 0.805 nan 8.240 nan 0.000 0.494 53 D N 0.517 120.917 120.400 0.000 0.000 3.890 53 D HA -0.225 4.415 4.640 0.001 0.000 0.208 53 D C 1.201 177.508 176.300 0.011 0.000 0.754 53 D CA 2.223 56.227 54.000 0.007 0.000 0.792 53 D CB -1.253 39.551 40.800 0.007 0.000 0.378 53 D HN 0.626 nan 8.370 nan 0.000 0.293 54 T N -0.264 114.299 114.554 0.015 0.000 2.976 54 T HA 0.020 4.370 4.350 0.001 0.000 0.257 54 T C 0.887 175.602 174.700 0.025 0.000 1.051 54 T CA 1.392 63.506 62.100 0.023 0.000 1.141 54 T CB -0.192 68.689 68.868 0.021 0.000 0.881 54 T HN 0.572 nan 8.240 nan 0.000 0.461 55 T N 2.203 116.766 114.554 0.016 0.000 2.961 55 T HA 0.355 4.706 4.350 0.001 0.000 0.270 55 T C 0.055 174.754 174.700 -0.001 0.000 0.926 55 T CA -0.346 61.762 62.100 0.013 0.000 1.112 55 T CB 0.048 68.922 68.868 0.009 0.000 0.926 55 T HN 0.229 nan 8.240 nan 0.000 0.612 56 K N 2.083 122.480 120.400 -0.004 0.000 2.727 56 K HA 0.757 5.077 4.320 0.001 0.000 0.299 56 K C -0.209 176.328 176.600 -0.105 0.000 0.996 56 K CA -1.076 55.165 56.287 -0.077 0.000 1.212 56 K CB 0.764 33.182 32.500 -0.136 0.000 1.529 56 K HN 0.457 nan 8.250 nan 0.000 0.646 57 T N 0.366 114.752 114.554 -0.280 0.000 3.289 57 T HA 0.253 4.603 4.350 0.001 0.000 0.370 57 T C -1.834 172.621 174.700 -0.409 0.000 1.546 57 T CA -0.807 61.178 62.100 -0.192 0.000 1.144 57 T CB 0.720 69.544 68.868 -0.074 0.000 1.379 57 T HN 0.526 nan 8.240 nan 0.000 0.478 58 H N 1.047 120.142 119.070 0.042 0.000 2.771 58 H HA 0.549 5.106 4.556 0.001 0.000 0.367 58 H C -2.708 172.682 175.328 0.104 0.000 1.172 58 H CA -2.111 53.980 56.048 0.071 0.000 1.186 58 H CB 1.110 30.909 29.762 0.061 0.000 1.790 58 H HN 0.241 nan 8.280 nan 0.000 0.556 59 P HA 0.060 nan 4.420 nan 0.000 0.265 59 P C -0.826 176.696 177.300 0.370 0.000 1.222 59 P CA 0.308 63.590 63.100 0.304 0.000 0.767 59 P CB 0.411 32.340 31.700 0.382 0.000 0.801 60 T N 4.586 119.246 114.554 0.178 0.000 2.841 60 T HA 0.654 5.005 4.350 0.001 0.000 0.283 60 T C 0.290 174.988 174.700 -0.003 0.000 1.000 60 T CA -0.460 61.697 62.100 0.096 0.000 0.977 60 T CB 0.604 69.476 68.868 0.007 0.000 0.979 60 T HN 0.213 nan 8.240 nan 0.000 0.446 61 I N -0.315 120.270 120.570 0.024 0.000 3.023 61 I HA 0.827 4.998 4.170 0.001 0.000 0.312 61 I C -0.574 175.550 176.117 0.013 0.000 1.056 61 I CA -1.162 60.087 61.300 -0.084 0.000 1.033 61 I CB 1.909 39.796 38.000 -0.189 0.000 1.233 61 I HN 0.419 nan 8.210 nan 0.000 0.462 62 K N 3.064 123.460 120.400 -0.006 0.000 2.482 62 K HA 0.578 4.899 4.320 0.001 0.000 0.251 62 K C -1.922 174.677 176.600 -0.001 0.000 0.936 62 K CA -0.627 55.664 56.287 0.008 0.000 0.791 62 K CB 1.968 34.447 32.500 -0.035 0.000 1.213 62 K HN 0.665 nan 8.250 nan 0.000 0.428 63 I N 3.317 123.909 120.570 0.037 0.000 2.342 63 I HA 0.207 4.378 4.170 0.001 0.000 0.291 63 I C -0.481 175.564 176.117 -0.121 0.000 1.010 63 I CA -0.221 61.066 61.300 -0.023 0.000 1.308 63 I CB 1.305 39.338 38.000 0.055 0.000 1.400 63 I HN 0.533 nan 8.210 nan 0.000 0.488 64 N N 4.677 123.165 118.700 -0.353 0.000 2.424 64 N HA 0.603 5.344 4.740 0.001 0.000 0.271 64 N C 0.223 175.539 175.510 -0.323 0.000 0.985 64 N CA -0.389 52.370 53.050 -0.486 0.000 0.921 64 N CB 1.496 39.334 38.487 -1.082 0.000 1.149 64 N HN 0.900 nan 8.380 nan 0.000 0.492 65 G N 1.455 110.180 108.800 -0.126 0.000 2.270 65 G HA2 -0.249 3.712 3.960 0.001 0.000 0.224 65 G HA3 -0.249 3.712 3.960 0.001 0.000 0.224 65 G C -1.034 173.936 174.900 0.116 0.000 1.079 65 G CA -0.322 44.769 45.100 -0.014 0.000 0.807 65 G HN 0.650 nan 8.290 nan 0.000 0.492 66 Y N -0.760 119.504 120.300 -0.060 0.000 2.527 66 Y HA 0.468 5.018 4.550 0.001 0.000 0.328 66 Y C -0.595 175.294 175.900 -0.018 0.000 1.216 66 Y CA 0.043 58.124 58.100 -0.031 0.000 1.152 66 Y CB 1.341 39.786 38.460 -0.026 0.000 1.342 66 Y HN 0.851 nan 8.280 nan 0.000 0.465 67 T N 2.223 116.424 114.554 -0.588 0.000 3.422 67 T HA 0.736 5.087 4.350 0.001 0.000 0.327 67 T C -0.334 174.071 174.700 -0.491 0.000 0.840 67 T CA -0.042 61.862 62.100 -0.327 0.000 1.126 67 T CB 0.522 69.281 68.868 -0.180 0.000 1.008 67 T HN 1.350 nan 8.240 nan 0.000 0.485 68 G N 2.506 111.094 108.800 -0.354 0.000 2.512 68 G HA2 0.666 4.627 3.960 0.001 0.000 0.186 68 G HA3 0.666 4.627 3.960 0.001 0.000 0.186 68 G C -3.427 171.582 174.900 0.182 0.000 1.189 68 G CA -0.759 44.245 45.100 -0.160 0.000 0.994 68 G HN 0.490 nan 8.290 nan 0.000 0.506 69 P HA 0.631 nan 4.420 nan 0.000 0.292 69 P C -0.021 177.397 177.300 0.197 0.000 1.283 69 P CA 0.105 63.325 63.100 0.199 0.000 0.835 69 P CB 1.833 33.603 31.700 0.116 0.000 1.017 70 G N 0.378 109.221 108.800 0.072 0.000 2.430 70 G HA2 0.602 4.562 3.960 0.001 0.000 0.300 70 G HA3 0.602 4.562 3.960 0.001 0.000 0.300 70 G C -1.528 173.346 174.900 -0.044 0.000 1.330 70 G CA -0.523 44.554 45.100 -0.038 0.000 0.813 70 G HN 0.611 nan 8.290 nan 0.000 0.487 71 T N -2.966 111.546 114.554 -0.069 0.000 2.906 71 T HA 0.795 5.145 4.350 0.001 0.000 0.295 71 T C -1.295 173.382 174.700 -0.039 0.000 1.075 71 T CA -0.732 61.341 62.100 -0.044 0.000 1.005 71 T CB 1.866 70.707 68.868 -0.044 0.000 1.136 71 T HN 1.771 nan 8.240 nan 0.000 0.498 72 V N 1.097 121.024 119.914 0.021 0.000 2.789 72 V HA 0.850 4.970 4.120 0.001 0.000 0.311 72 V C -1.070 175.070 176.094 0.076 0.000 1.073 72 V CA -1.028 61.316 62.300 0.074 0.000 0.921 72 V CB 1.927 33.877 31.823 0.211 0.000 1.009 72 V HN 1.203 nan 8.190 nan 0.000 0.426 73 R N 6.288 126.797 120.500 0.015 0.000 2.532 73 R HA 0.657 4.998 4.340 0.001 0.000 0.297 73 R C -1.840 174.420 176.300 -0.068 0.000 0.984 73 R CA -0.656 55.424 56.100 -0.033 0.000 0.884 73 R CB 1.703 31.886 30.300 -0.196 0.000 1.182 73 R HN 0.777 nan 8.270 nan 0.000 0.442 74 I N 3.580 124.134 120.570 -0.027 0.000 2.406 74 I HA 0.342 4.513 4.170 0.001 0.000 0.290 74 I C -0.084 175.944 176.117 -0.149 0.000 0.999 74 I CA -0.730 60.404 61.300 -0.277 0.000 1.124 74 I CB 1.942 39.595 38.000 -0.578 0.000 1.289 74 I HN 0.718 nan 8.210 nan 0.000 0.441 75 S N 6.348 121.929 115.700 -0.198 0.000 2.667 75 S HA 0.728 5.199 4.470 0.001 0.000 0.292 75 S C -1.074 173.448 174.600 -0.129 0.000 1.126 75 S CA -0.872 57.275 58.200 -0.089 0.000 0.881 75 S CB 2.027 65.186 63.200 -0.068 0.000 1.132 75 S HN 0.319 nan 8.310 nan 0.000 0.492 76 L N 2.492 123.671 121.223 -0.073 0.000 2.289 76 L HA 0.670 5.010 4.340 0.001 0.000 0.285 76 L C 0.200 177.091 176.870 0.035 0.000 1.049 76 L CA -0.564 54.228 54.840 -0.080 0.000 0.804 76 L CB 1.100 43.076 42.059 -0.139 0.000 1.195 76 L HN 0.821 nan 8.230 nan 0.000 0.428 77 V N -0.092 119.868 119.914 0.077 0.000 3.166 77 V HA 0.773 4.894 4.120 0.001 0.000 0.317 77 V C 0.905 177.147 176.094 0.247 0.000 1.136 77 V CA -0.226 62.189 62.300 0.191 0.000 1.035 77 V CB 1.128 33.116 31.823 0.275 0.000 1.110 77 V HN 0.850 nan 8.190 nan 0.000 0.450 78 T N 0.095 114.803 114.554 0.258 0.000 4.399 78 T HA 0.028 4.379 4.350 0.001 0.000 0.207 78 T C 0.837 175.665 174.700 0.215 0.000 0.948 78 T CA 1.754 64.011 62.100 0.263 0.000 2.140 78 T CB -0.418 68.501 68.868 0.086 0.000 1.283 78 T HN 1.372 nan 8.240 nan 0.000 0.301 79 K N -0.854 119.605 120.400 0.100 0.000 2.430 79 K HA 0.225 4.545 4.320 0.001 0.000 0.158 79 K C -1.378 175.204 176.600 -0.029 0.000 1.655 79 K CA -0.330 56.023 56.287 0.111 0.000 1.051 79 K CB 0.129 32.677 32.500 0.081 0.000 1.547 79 K HN 0.378 nan 8.250 nan 0.000 0.505 80 D N 1.136 121.348 120.400 -0.315 0.000 2.936 80 D HA 0.220 4.861 4.640 0.001 0.000 0.238 80 D C -2.232 173.647 176.300 -0.700 0.000 1.248 80 D CA -1.402 52.374 54.000 -0.373 0.000 0.903 80 D CB 2.314 43.008 40.800 -0.175 0.000 1.544 80 D HN -0.299 nan 8.370 nan 0.000 0.543 81 P HA -0.234 nan 4.420 nan 0.000 0.231 81 P C -2.094 174.937 177.300 -0.448 0.000 0.865 81 P CA 1.882 64.715 63.100 -0.445 0.000 1.112 81 P CB -1.130 30.452 31.700 -0.197 0.000 0.653 82 P HA 0.061 nan 4.420 nan 0.000 0.231 82 P C -0.587 176.564 177.300 -0.248 0.000 1.811 82 P CA 0.153 63.120 63.100 -0.222 0.000 1.051 82 P CB -0.828 30.780 31.700 -0.154 0.000 1.951 83 H N 3.085 121.993 119.070 -0.271 0.000 3.596 83 H HA 0.049 4.606 4.556 0.000 0.000 0.231 83 H C 0.746 176.047 175.328 -0.044 0.000 1.234 83 H CA 0.591 56.481 56.048 -0.263 0.000 1.498 83 H CB -0.084 29.248 29.762 -0.716 0.000 1.668 83 H HN 0.204 nan 8.280 nan 0.000 0.555 84 R N 3.422 123.975 120.500 0.088 0.000 2.500 84 R HA 0.193 4.534 4.340 0.001 0.000 0.275 84 R C -2.183 174.225 176.300 0.179 0.000 1.051 84 R CA -1.870 54.313 56.100 0.139 0.000 1.088 84 R CB 0.393 30.766 30.300 0.122 0.000 1.063 84 R HN 0.353 nan 8.270 nan 0.000 0.511 85 P HA -0.099 nan 4.420 nan 0.000 0.263 85 P C -0.556 176.785 177.300 0.068 0.000 1.276 85 P CA 0.382 63.545 63.100 0.105 0.000 0.986 85 P CB 0.095 31.832 31.700 0.062 0.000 1.105 86 H N 6.851 125.911 119.070 -0.016 0.000 3.119 86 H HA -0.076 4.480 4.556 0.001 0.000 0.334 86 H C -0.989 174.175 175.328 -0.273 0.000 1.042 86 H CA -0.263 55.698 56.048 -0.145 0.000 1.354 86 H CB 0.617 30.304 29.762 -0.126 0.000 1.285 86 H HN 0.316 nan 8.280 nan 0.000 0.601 87 P HA -0.093 nan 4.420 nan 0.000 0.222 87 P C 0.487 177.778 177.300 -0.014 0.000 1.153 87 P CA 0.881 63.794 63.100 -0.312 0.000 0.798 87 P CB 0.402 31.775 31.700 -0.545 0.000 0.796 88 H N 0.787 119.953 119.070 0.161 0.000 2.355 88 H HA 0.256 4.813 4.556 0.001 0.000 0.367 88 H C 0.832 176.100 175.328 -0.099 0.000 1.912 88 H CA 0.256 56.278 56.048 -0.043 0.000 1.424 88 H CB 0.048 29.663 29.762 -0.245 0.000 1.612 88 H HN 0.127 nan 8.280 nan 0.000 0.557 89 E N -0.216 119.980 120.200 -0.007 0.000 2.408 89 E HA 0.288 4.639 4.350 0.001 0.000 0.275 89 E C -1.126 175.405 176.600 -0.116 0.000 0.935 89 E CA -0.995 55.368 56.400 -0.063 0.000 0.775 89 E CB 2.656 32.319 29.700 -0.061 0.000 1.277 89 E HN 0.033 nan 8.360 nan 0.000 0.455 90 L N 2.436 123.604 121.223 -0.092 0.000 2.280 90 L HA 0.359 4.699 4.340 0.001 0.000 0.287 90 L C -0.901 175.933 176.870 -0.059 0.000 1.023 90 L CA -0.616 54.171 54.840 -0.088 0.000 0.819 90 L CB 1.264 43.288 42.059 -0.059 0.000 1.212 90 L HN 0.379 nan 8.230 nan 0.000 0.420 91 V N 1.976 121.860 119.914 -0.050 0.000 2.864 91 V HA 1.120 5.241 4.120 0.001 0.000 0.314 91 V C 0.210 176.307 176.094 0.005 0.000 1.073 91 V CA -0.031 62.252 62.300 -0.029 0.000 0.956 91 V CB 1.039 32.840 31.823 -0.036 0.000 1.023 91 V HN 1.033 nan 8.190 nan 0.000 0.435 92 G N 1.381 110.194 108.800 0.022 0.000 2.325 92 G HA2 0.225 4.185 3.960 0.001 0.000 0.285 92 G HA3 0.225 4.185 3.960 0.001 0.000 0.285 92 G C -0.987 173.960 174.900 0.079 0.000 1.303 92 G CA -0.511 44.619 45.100 0.049 0.000 0.970 92 G HN 1.119 nan 8.290 nan 0.000 0.490 93 K N 1.336 121.799 120.400 0.106 0.000 2.489 93 K HA 0.355 4.676 4.320 0.001 0.000 0.278 93 K C 0.969 177.689 176.600 0.199 0.000 1.000 93 K CA 1.602 57.965 56.287 0.126 0.000 1.012 93 K CB -0.131 32.447 32.500 0.130 0.000 0.903 93 K HN 0.661 nan 8.250 nan 0.000 0.485 94 D N 0.700 121.144 120.400 0.074 0.000 2.978 94 D HA -0.233 4.408 4.640 0.001 0.000 0.205 94 D C -0.263 175.950 176.300 -0.144 0.000 1.093 94 D CA 1.178 55.133 54.000 -0.075 0.000 1.006 94 D CB -1.839 38.833 40.800 -0.215 0.000 1.116 94 D HN 0.512 nan 8.370 nan 0.000 0.419 95 C N 1.080 120.384 119.300 0.006 0.000 2.604 95 C HA 0.604 5.065 4.460 0.001 0.000 0.396 95 C C 1.011 175.902 174.990 -0.164 0.000 1.282 95 C CA -0.414 58.582 59.018 -0.038 0.000 2.292 95 C CB 0.827 28.581 27.740 0.024 0.000 2.633 95 C HN 0.374 nan 8.230 nan 0.000 0.620 96 R N 1.073 121.361 120.500 -0.353 0.000 2.633 96 R HA 0.284 4.624 4.340 0.001 0.000 0.256 96 R C -1.395 174.412 176.300 -0.821 0.000 1.131 96 R CA -0.288 55.545 56.100 -0.445 0.000 0.994 96 R CB 0.645 30.735 30.300 -0.351 0.000 1.261 96 R HN 0.757 nan 8.270 nan 0.000 0.446 97 D N 2.781 122.888 120.400 -0.488 0.000 2.945 97 D HA -0.164 4.476 4.640 0.001 0.000 0.225 97 D C 0.785 176.890 176.300 -0.326 0.000 1.158 97 D CA 2.331 56.092 54.000 -0.399 0.000 0.805 97 D CB -1.257 39.321 40.800 -0.369 0.000 1.098 97 D HN 1.225 nan 8.370 nan 0.000 0.426 98 G N -0.795 107.840 108.800 -0.276 0.000 2.132 98 G HA2 -0.205 3.755 3.960 0.001 0.000 0.234 98 G HA3 -0.205 3.755 3.960 0.001 0.000 0.234 98 G C -0.057 174.818 174.900 -0.042 0.000 0.989 98 G CA 0.659 45.684 45.100 -0.125 0.000 0.676 98 G HN 1.002 nan 8.290 nan 0.000 0.522 99 Y N -2.223 118.051 120.300 -0.043 0.000 2.571 99 Y HA 0.761 5.312 4.550 0.001 0.000 0.341 99 Y C -0.671 175.226 175.900 -0.006 0.000 1.076 99 Y CA -3.598 54.476 58.100 -0.043 0.000 1.029 99 Y CB 0.545 38.968 38.460 -0.062 0.000 1.308 99 Y HN 0.465 nan 8.280 nan 0.000 0.461 100 Y N 1.823 122.231 120.300 0.181 0.000 2.376 100 Y HA 0.665 5.215 4.550 0.001 0.000 0.325 100 Y C -0.585 175.421 175.900 0.177 0.000 1.199 100 Y CA -0.559 57.604 58.100 0.105 0.000 1.206 100 Y CB 1.491 39.927 38.460 -0.040 0.000 1.229 100 Y HN 0.889 nan 8.280 nan 0.000 0.480 101 E N 3.431 123.214 120.200 -0.696 0.000 2.531 101 E HA 0.585 4.936 4.350 0.001 0.000 0.323 101 E C -2.153 174.122 176.600 -0.542 0.000 0.908 101 E CA -0.401 55.759 56.400 -0.400 0.000 0.792 101 E CB 0.635 30.299 29.700 -0.060 0.000 1.360 101 E HN 0.875 nan 8.360 nan 0.000 0.394 102 A N 3.556 126.157 122.820 -0.364 0.000 2.556 102 A HA 0.576 4.896 4.320 0.001 0.000 0.294 102 A C -1.355 176.234 177.584 0.008 0.000 1.091 102 A CA -0.883 51.064 52.037 -0.150 0.000 0.704 102 A CB 1.447 20.425 19.000 -0.037 0.000 1.300 102 A HN 0.561 nan 8.150 nan 0.000 0.406 103 D N 1.352 121.759 120.400 0.012 0.000 2.342 103 D HA 0.348 4.988 4.640 0.001 0.000 0.260 103 D C 0.094 176.416 176.300 0.037 0.000 1.278 103 D CA 0.343 54.354 54.000 0.018 0.000 0.910 103 D CB 0.347 41.157 40.800 0.015 0.000 1.079 103 D HN 0.435 nan 8.370 nan 0.000 0.496 104 L N 3.176 124.398 121.223 -0.002 0.000 2.559 104 L HA -0.055 4.286 4.340 0.001 0.000 0.282 104 L C 0.134 177.009 176.870 0.008 0.000 1.232 104 L CA -0.050 54.729 54.840 -0.101 0.000 0.885 104 L CB 0.388 42.307 42.059 -0.233 0.000 1.131 104 L HN 0.552 nan 8.230 nan 0.000 0.498 105 C N 8.277 127.649 119.300 0.120 0.000 2.634 105 C HA 0.187 4.648 4.460 0.001 0.000 0.418 105 C C -0.591 174.500 174.990 0.167 0.000 1.373 105 C CA -0.944 58.172 59.018 0.163 0.000 1.756 105 C CB -0.102 27.749 27.740 0.185 0.000 2.589 105 C HN 0.862 nan 8.230 nan 0.000 0.602 106 P HA -0.056 nan 4.420 nan 0.000 0.223 106 P C 0.196 177.539 177.300 0.072 0.000 1.151 106 P CA 1.556 64.713 63.100 0.095 0.000 0.787 106 P CB -0.094 31.642 31.700 0.061 0.000 0.788 107 D N -1.354 119.084 120.400 0.063 0.000 2.892 107 D HA 0.262 4.903 4.640 0.001 0.000 0.291 107 D C 0.192 176.503 176.300 0.019 0.000 1.341 107 D CA -0.547 53.470 54.000 0.028 0.000 0.844 107 D CB 0.153 40.958 40.800 0.008 0.000 1.093 107 D HN -0.014 nan 8.370 nan 0.000 0.480 108 R N -0.798 119.733 120.500 0.051 0.000 2.680 108 R HA 0.444 4.784 4.340 0.001 0.000 0.269 108 R C -0.139 176.144 176.300 -0.029 0.000 1.026 108 R CA -0.505 55.571 56.100 -0.041 0.000 0.889 108 R CB 1.777 32.002 30.300 -0.124 0.000 1.241 108 R HN 0.108 nan 8.270 nan 0.000 0.463 109 S N 0.112 115.723 115.700 -0.147 0.000 2.520 109 S HA 0.245 4.716 4.470 0.001 0.000 0.219 109 S C 0.448 174.916 174.600 -0.219 0.000 1.028 109 S CA 0.011 58.179 58.200 -0.055 0.000 0.921 109 S CB 0.350 63.533 63.200 -0.028 0.000 0.844 109 S HN 0.334 nan 8.310 nan 0.000 0.495 110 I N 3.216 123.520 120.570 -0.444 0.000 2.355 110 I HA 0.416 4.586 4.170 0.001 0.000 0.288 110 I C -1.149 174.583 176.117 -0.641 0.000 0.999 110 I CA -0.712 60.365 61.300 -0.370 0.000 1.163 110 I CB 0.956 38.833 38.000 -0.205 0.000 1.316 110 I HN 0.197 nan 8.210 nan 0.000 0.454 111 H N 3.441 122.433 119.070 -0.130 0.000 2.638 111 H HA 0.529 5.085 4.556 0.001 0.000 0.317 111 H C -0.174 174.820 175.328 -0.555 0.000 1.006 111 H CA -0.439 55.428 56.048 -0.302 0.000 1.222 111 H CB 1.510 31.147 29.762 -0.209 0.000 1.419 111 H HN 0.432 nan 8.280 nan 0.000 0.489 112 S N 2.852 118.239 115.700 -0.522 0.000 2.617 112 S HA 0.578 5.049 4.470 0.001 0.000 0.283 112 S C -1.065 173.046 174.600 -0.816 0.000 1.189 112 S CA -0.657 57.276 58.200 -0.444 0.000 1.036 112 S CB 0.331 63.428 63.200 -0.173 0.000 1.014 112 S HN 0.426 nan 8.310 nan 0.000 0.522 113 F N 2.152 122.109 119.950 0.011 0.000 2.496 113 F HA 0.423 4.951 4.527 0.001 0.000 0.341 113 F C 0.888 176.618 175.800 -0.117 0.000 1.134 113 F CA -0.533 57.411 58.000 -0.094 0.000 0.968 113 F CB 1.824 40.730 39.000 -0.156 0.000 1.205 113 F HN 0.587 nan 8.300 nan 0.000 0.436 114 Q N 1.191 120.899 119.800 -0.154 0.000 2.247 114 Q HA 0.211 4.551 4.340 0.001 0.000 0.211 114 Q C -0.053 175.902 176.000 -0.074 0.000 0.861 114 Q CA 0.215 55.800 55.803 -0.363 0.000 0.949 114 Q CB 0.251 28.564 28.738 -0.710 0.000 1.115 114 Q HN 0.701 nan 8.270 nan 0.000 0.507 115 N N 0.384 119.084 118.700 0.001 0.000 2.497 115 N HA 0.222 4.963 4.740 0.001 0.000 0.284 115 N C -1.088 174.443 175.510 0.036 0.000 1.459 115 N CA -0.130 52.942 53.050 0.036 0.000 0.899 115 N CB 0.901 39.419 38.487 0.053 0.000 1.316 115 N HN -0.017 nan 8.380 nan 0.000 0.500 116 L N 1.254 122.492 121.223 0.025 0.000 2.281 116 L HA 0.533 4.874 4.340 0.001 0.000 0.285 116 L C 0.602 177.469 176.870 -0.004 0.000 1.074 116 L CA -0.537 54.292 54.840 -0.017 0.000 0.817 116 L CB 1.028 43.046 42.059 -0.067 0.000 1.168 116 L HN 0.107 nan 8.230 nan 0.000 0.434 117 G N 4.518 113.305 108.800 -0.022 0.000 2.666 117 G HA2 0.606 4.567 3.960 0.001 0.000 0.303 117 G HA3 0.606 4.567 3.960 0.001 0.000 0.303 117 G C -0.675 174.177 174.900 -0.079 0.000 1.412 117 G CA -0.521 44.565 45.100 -0.023 0.000 0.979 117 G HN 0.484 nan 8.290 nan 0.000 0.507 118 I N 1.863 122.361 120.570 -0.120 0.000 2.308 118 I HA 0.195 4.366 4.170 0.001 0.000 0.293 118 I C 0.433 176.424 176.117 -0.210 0.000 1.078 118 I CA -0.275 60.860 61.300 -0.275 0.000 1.292 118 I CB 1.309 38.926 38.000 -0.639 0.000 1.423 118 I HN 0.372 nan 8.210 nan 0.000 0.493 119 Q N 7.076 126.760 119.800 -0.193 0.000 2.360 119 Q HA 0.304 4.645 4.340 0.001 0.000 0.254 119 Q C -0.337 175.497 176.000 -0.277 0.000 0.975 119 Q CA -0.834 54.873 55.803 -0.160 0.000 0.912 119 Q CB 1.202 29.885 28.738 -0.091 0.000 1.212 119 Q HN 0.906 nan 8.270 nan 0.000 0.452 120 C N 2.228 121.278 119.300 -0.417 0.000 2.604 120 C HA 0.743 5.204 4.460 0.001 0.000 0.396 120 C C 0.614 175.413 174.990 -0.320 0.000 1.282 120 C CA -0.952 57.654 59.018 -0.687 0.000 2.292 120 C CB -0.332 26.927 27.740 -0.801 0.000 2.633 120 C HN 0.637 nan 8.230 nan 0.000 0.620 121 V N 0.238 120.143 119.914 -0.014 0.000 2.630 121 V HA 0.597 4.718 4.120 0.001 0.000 0.305 121 V C -0.217 175.919 176.094 0.069 0.000 1.046 121 V CA -0.858 61.464 62.300 0.037 0.000 0.934 121 V CB 0.918 32.790 31.823 0.082 0.000 1.003 121 V HN 0.982 nan 8.190 nan 0.000 0.451 122 K N 2.372 122.861 120.400 0.148 0.000 2.382 122 K HA 0.200 4.521 4.320 0.001 0.000 0.275 122 K C 0.872 177.558 176.600 0.143 0.000 1.009 122 K CA 0.073 56.503 56.287 0.238 0.000 0.970 122 K CB 0.668 33.303 32.500 0.226 0.000 0.934 122 K HN 0.901 nan 8.250 nan 0.000 0.479 123 K N 2.495 122.979 120.400 0.140 0.000 2.616 123 K HA -0.123 4.198 4.320 0.001 0.000 0.192 123 K C 1.042 177.683 176.600 0.069 0.000 1.031 123 K CA 0.962 57.305 56.287 0.093 0.000 1.004 123 K CB -0.034 32.523 32.500 0.095 0.000 0.810 123 K HN 0.560 nan 8.250 nan 0.000 0.497 124 R N -0.681 119.861 120.500 0.071 0.000 2.362 124 R HA 0.144 4.484 4.340 0.001 0.000 0.227 124 R C -0.010 176.315 176.300 0.041 0.000 0.905 124 R CA 0.128 56.259 56.100 0.052 0.000 1.067 124 R CB 0.324 30.654 30.300 0.051 0.000 1.078 124 R HN 0.072 nan 8.270 nan 0.000 0.516 125 D N 0.228 120.653 120.400 0.042 0.000 2.479 125 D HA 0.008 4.649 4.640 0.001 0.000 0.216 125 D C 1.636 177.938 176.300 0.003 0.000 1.110 125 D CA -0.262 53.754 54.000 0.026 0.000 0.841 125 D CB 0.252 41.073 40.800 0.035 0.000 1.040 125 D HN 0.012 nan 8.370 nan 0.000 0.505 126 L N 1.778 123.001 121.223 -0.002 0.000 2.026 126 L HA -0.268 4.072 4.340 0.001 0.000 0.231 126 L C 1.823 178.661 176.870 -0.053 0.000 1.095 126 L CA 2.066 56.878 54.840 -0.048 0.000 0.810 126 L CB -0.446 41.606 42.059 -0.013 0.000 0.909 126 L HN 0.046 nan 8.230 nan 0.000 0.444 127 E N -0.030 120.167 120.200 -0.006 0.000 2.070 127 E HA -0.277 4.074 4.350 0.001 0.000 0.197 127 E C 1.948 178.544 176.600 -0.006 0.000 1.004 127 E CA 1.810 58.213 56.400 0.006 0.000 0.805 127 E CB -0.427 29.285 29.700 0.020 0.000 0.744 127 E HN 0.817 nan 8.360 nan 0.000 0.451 128 Q N -0.072 119.724 119.800 -0.007 0.000 2.482 128 Q HA 0.217 4.558 4.340 0.001 0.000 0.209 128 Q C 1.707 177.695 176.000 -0.020 0.000 0.961 128 Q CA 0.869 56.668 55.803 -0.007 0.000 0.945 128 Q CB 0.135 28.873 28.738 -0.000 0.000 1.012 128 Q HN 0.143 nan 8.270 nan 0.000 0.515 129 A N 1.354 124.149 122.820 -0.042 0.000 1.887 129 A HA 0.021 4.342 4.320 0.001 0.000 0.212 129 A C 2.006 179.543 177.584 -0.078 0.000 1.198 129 A CA 0.425 52.423 52.037 -0.064 0.000 0.628 129 A CB -0.099 18.841 19.000 -0.099 0.000 0.847 129 A HN 0.313 nan 8.150 nan 0.000 0.449 130 I N 1.683 122.194 120.570 -0.100 0.000 2.361 130 I HA -0.182 3.989 4.170 0.001 0.000 0.251 130 I C 2.711 178.820 176.117 -0.013 0.000 1.133 130 I CA 2.014 63.273 61.300 -0.069 0.000 1.413 130 I CB -1.447 36.535 38.000 -0.030 0.000 1.073 130 I HN 0.504 nan 8.210 nan 0.000 0.424 131 S N 0.178 115.874 115.700 -0.007 0.000 2.447 131 S HA -0.235 4.236 4.470 0.001 0.000 0.233 131 S C 1.897 176.501 174.600 0.006 0.000 1.006 131 S CA 1.022 59.225 58.200 0.005 0.000 0.957 131 S CB -0.513 62.691 63.200 0.006 0.000 0.773 131 S HN 0.608 nan 8.310 nan 0.000 0.507 132 Q N 0.509 120.308 119.800 -0.002 0.000 2.269 132 Q HA 0.029 4.370 4.340 0.001 0.000 0.201 132 Q C 1.989 178.002 176.000 0.020 0.000 0.946 132 Q CA 0.308 56.114 55.803 0.004 0.000 0.877 132 Q CB 0.046 28.779 28.738 -0.009 0.000 0.963 132 Q HN 0.369 nan 8.270 nan 0.000 0.472 133 R N 0.337 120.847 120.500 0.015 0.000 2.075 133 R HA -0.038 4.302 4.340 0.001 0.000 0.232 133 R C 2.152 178.474 176.300 0.036 0.000 1.126 133 R CA 1.015 57.135 56.100 0.032 0.000 0.963 133 R CB -0.697 29.613 30.300 0.016 0.000 0.858 133 R HN 0.381 nan 8.270 nan 0.000 0.435 134 I N 1.192 121.780 120.570 0.030 0.000 2.133 134 I HA -0.259 3.911 4.170 0.001 0.000 0.238 134 I C 2.845 178.981 176.117 0.031 0.000 1.074 134 I CA 1.165 62.484 61.300 0.031 0.000 1.342 134 I CB -0.546 37.471 38.000 0.030 0.000 1.053 134 I HN 0.145 nan 8.210 nan 0.000 0.404 135 Q N 1.196 121.012 119.800 0.027 0.000 2.156 135 Q HA -0.269 4.072 4.340 0.001 0.000 0.211 135 Q C 1.960 177.980 176.000 0.034 0.000 0.995 135 Q CA 2.876 58.694 55.803 0.025 0.000 0.877 135 Q CB -0.385 28.365 28.738 0.019 0.000 0.920 135 Q HN 0.634 nan 8.270 nan 0.000 0.416 136 T N -2.415 112.168 114.554 0.049 0.000 3.107 136 T HA 0.102 4.453 4.350 0.001 0.000 0.249 136 T C 0.258 174.998 174.700 0.067 0.000 1.096 136 T CA 0.255 62.403 62.100 0.080 0.000 1.012 136 T CB -0.127 68.826 68.868 0.142 0.000 0.977 136 T HN 0.384 nan 8.240 nan 0.000 0.527 137 N N 2.378 121.102 118.700 0.039 0.000 2.726 137 N HA -0.144 4.597 4.740 0.001 0.000 0.253 137 N C -1.105 174.393 175.510 -0.020 0.000 1.059 137 N CA 0.426 53.485 53.050 0.015 0.000 0.701 137 N CB -1.361 37.131 38.487 0.008 0.000 0.899 137 N HN 0.563 nan 8.380 nan 0.000 0.548 138 N N 1.778 120.477 118.700 -0.002 0.000 2.511 138 N HA 0.335 5.076 4.740 0.001 0.000 0.249 138 N C -1.183 174.307 175.510 -0.033 0.000 0.971 138 N CA -0.317 52.713 53.050 -0.032 0.000 0.938 138 N CB 0.575 39.097 38.487 0.059 0.000 1.131 138 N HN 0.367 nan 8.380 nan 0.000 0.505 139 N N 5.305 123.945 118.700 -0.100 0.000 3.937 139 N HA 0.100 4.841 4.740 0.001 0.000 0.161 139 N C -2.381 172.942 175.510 -0.313 0.000 1.467 139 N CA -0.716 52.273 53.050 -0.103 0.000 0.884 139 N CB 0.943 39.402 38.487 -0.047 0.000 1.743 139 N HN 0.296 nan 8.380 nan 0.000 0.725 140 P HA -0.084 nan 4.420 nan 0.000 0.216 140 P C 0.902 177.682 177.300 -0.868 0.000 1.150 140 P CA 1.178 63.913 63.100 -0.608 0.000 0.837 140 P CB -0.004 31.317 31.700 -0.633 0.000 0.786 141 F N -2.041 117.723 119.950 -0.310 0.000 2.797 141 F HA 0.149 4.676 4.527 0.001 0.000 0.302 141 F C 0.596 176.322 175.800 -0.123 0.000 1.130 141 F CA -0.024 57.873 58.000 -0.171 0.000 1.387 141 F CB -1.426 37.562 39.000 -0.020 0.000 1.107 141 F HN 0.012 nan 8.300 nan 0.000 0.577 142 H N -1.614 117.520 119.070 0.107 0.000 2.756 142 H HA -0.120 4.437 4.556 0.001 0.000 0.315 142 H C -0.422 174.958 175.328 0.086 0.000 1.210 142 H CA -0.179 55.911 56.048 0.069 0.000 1.150 142 H CB -2.042 27.742 29.762 0.036 0.000 1.463 142 H HN -0.033 nan 8.280 nan 0.000 0.427 143 V N 1.391 121.387 119.914 0.137 0.000 2.470 143 V HA 0.145 4.266 4.120 0.001 0.000 0.276 143 V C -1.408 174.735 176.094 0.080 0.000 1.040 143 V CA -1.269 61.094 62.300 0.104 0.000 1.008 143 V CB 0.818 32.693 31.823 0.086 0.000 0.990 143 V HN 0.169 nan 8.190 nan 0.000 0.477 144 P HA 0.114 nan 4.420 nan 0.000 0.268 144 P C 1.134 178.455 177.300 0.036 0.000 1.208 144 P CA -0.284 62.844 63.100 0.048 0.000 0.777 144 P CB 0.513 32.235 31.700 0.036 0.000 0.875 145 I N 1.501 122.090 120.570 0.033 0.000 2.163 145 I HA -0.222 3.949 4.170 0.001 0.000 0.243 145 I C 1.744 177.871 176.117 0.016 0.000 1.085 145 I CA 1.951 63.268 61.300 0.028 0.000 1.347 145 I CB -1.468 36.547 38.000 0.025 0.000 1.044 145 I HN 0.523 nan 8.210 nan 0.000 0.408 146 E N 0.361 120.567 120.200 0.010 0.000 2.106 146 E HA -0.239 4.112 4.350 0.001 0.000 0.192 146 E C 1.940 178.534 176.600 -0.010 0.000 0.984 146 E CA 0.952 57.352 56.400 -0.000 0.000 0.806 146 E CB -0.081 29.620 29.700 0.001 0.000 0.750 146 E HN 0.348 nan 8.360 nan 0.000 0.458 147 E N 1.014 121.212 120.200 -0.004 0.000 2.427 147 E HA -0.086 4.265 4.350 0.001 0.000 0.196 147 E C 1.296 177.879 176.600 -0.029 0.000 1.028 147 E CA 0.545 56.937 56.400 -0.015 0.000 0.864 147 E CB 0.120 29.821 29.700 0.001 0.000 0.813 147 E HN 0.133 nan 8.360 nan 0.000 0.514 148 Q N 0.082 119.874 119.800 -0.014 0.000 2.373 148 Q HA 0.065 4.405 4.340 0.001 0.000 0.206 148 Q C -0.228 175.730 176.000 -0.070 0.000 0.942 148 Q CA -0.124 55.669 55.803 -0.017 0.000 0.953 148 Q CB 0.279 29.041 28.738 0.040 0.000 1.022 148 Q HN -0.066 nan 8.270 nan 0.000 0.502 149 R N -0.174 120.276 120.500 -0.082 0.000 2.490 149 R HA 0.546 4.886 4.340 0.001 0.000 0.278 149 R C 0.176 176.363 176.300 -0.187 0.000 1.069 149 R CA 0.556 56.592 56.100 -0.107 0.000 1.080 149 R CB 1.114 31.373 30.300 -0.068 0.000 1.030 149 R HN 0.272 nan 8.270 nan 0.000 0.491 150 G N 1.075 109.742 108.800 -0.222 0.000 2.361 150 G HA2 -0.004 3.957 3.960 0.001 0.000 0.331 150 G HA3 -0.004 3.957 3.960 0.001 0.000 0.331 150 G C -1.810 172.879 174.900 -0.352 0.000 1.324 150 G CA -1.058 43.880 45.100 -0.270 0.000 0.984 150 G HN 0.469 nan 8.290 nan 0.000 0.586 151 D N 0.104 120.335 120.400 -0.282 0.000 2.232 151 D HA 0.548 5.188 4.640 0.001 0.000 0.242 151 D C -0.613 175.527 176.300 -0.267 0.000 1.093 151 D CA 0.239 54.114 54.000 -0.208 0.000 0.845 151 D CB 0.733 41.475 40.800 -0.096 0.000 1.124 151 D HN 0.345 nan 8.370 nan 0.000 0.467 152 Y N 1.138 121.371 120.300 -0.112 0.000 2.327 152 Y HA 0.178 4.729 4.550 0.001 0.000 0.336 152 Y C 0.574 176.401 175.900 -0.121 0.000 1.035 152 Y CA -0.785 57.203 58.100 -0.186 0.000 1.165 152 Y CB 0.766 39.044 38.460 -0.303 0.000 1.181 152 Y HN 0.256 nan 8.280 nan 0.000 0.494 153 D N 4.341 124.784 120.400 0.072 0.000 2.352 153 D HA 0.074 4.714 4.640 0.001 0.000 0.245 153 D C 0.359 176.782 176.300 0.205 0.000 1.224 153 D CA 0.077 54.153 54.000 0.127 0.000 0.879 153 D CB 0.669 41.551 40.800 0.136 0.000 1.057 153 D HN 0.642 nan 8.370 nan 0.000 0.491 154 L N 3.132 124.476 121.223 0.200 0.000 2.610 154 L HA 0.060 4.401 4.340 0.001 0.000 0.232 154 L C 1.196 178.395 176.870 0.550 0.000 1.149 154 L CA 0.143 55.164 54.840 0.302 0.000 0.872 154 L CB -0.254 41.964 42.059 0.264 0.000 0.992 154 L HN 0.374 nan 8.230 nan 0.000 0.447 155 N N 0.349 119.299 118.700 0.417 0.000 2.236 155 N HA 0.208 4.949 4.740 0.001 0.000 0.196 155 N C 0.272 176.090 175.510 0.514 0.000 1.114 155 N CA 0.195 53.498 53.050 0.422 0.000 0.859 155 N CB 1.401 40.039 38.487 0.251 0.000 0.982 155 N HN 0.168 nan 8.380 nan 0.000 0.493 156 A N 0.767 123.830 122.820 0.406 0.000 2.459 156 A HA 0.601 4.922 4.320 0.001 0.000 0.296 156 A C -0.434 177.147 177.584 -0.006 0.000 1.039 156 A CA -0.609 51.501 52.037 0.121 0.000 0.698 156 A CB 1.367 20.325 19.000 -0.071 0.000 1.261 156 A HN -0.068 nan 8.150 nan 0.000 0.405 157 V N -0.521 119.279 119.914 -0.191 0.000 3.102 157 V HA 0.864 4.984 4.120 0.001 0.000 0.312 157 V C -0.797 175.196 176.094 -0.169 0.000 1.135 157 V CA -1.203 60.941 62.300 -0.261 0.000 1.022 157 V CB 2.118 33.630 31.823 -0.519 0.000 1.056 157 V HN 0.869 nan 8.190 nan 0.000 0.436 158 R N 1.792 122.237 120.500 -0.091 0.000 2.561 158 R HA 0.617 4.958 4.340 0.001 0.000 0.297 158 R C -1.118 175.121 176.300 -0.101 0.000 0.969 158 R CA -0.703 55.367 56.100 -0.049 0.000 0.879 158 R CB 2.154 32.473 30.300 0.032 0.000 1.178 158 R HN 0.781 nan 8.270 nan 0.000 0.445 159 L N 1.443 122.574 121.223 -0.153 0.000 2.426 159 L HA 0.238 4.579 4.340 0.001 0.000 0.271 159 L C 0.302 176.993 176.870 -0.299 0.000 1.169 159 L CA -0.313 54.322 54.840 -0.342 0.000 0.836 159 L CB 0.874 42.590 42.059 -0.572 0.000 1.112 159 L HN 0.545 nan 8.230 nan 0.000 0.465 160 C N 4.353 123.441 119.300 -0.354 0.000 2.316 160 C HA 0.486 4.947 4.460 0.001 0.000 0.324 160 C C -0.230 174.586 174.990 -0.291 0.000 1.226 160 C CA -0.817 58.091 59.018 -0.184 0.000 1.450 160 C CB -0.659 27.027 27.740 -0.090 0.000 2.123 160 C HN 0.530 nan 8.230 nan 0.000 0.454 161 F N 4.553 124.422 119.950 -0.136 0.000 2.390 161 F HA 0.418 4.945 4.527 0.001 0.000 0.361 161 F C 0.674 176.392 175.800 -0.136 0.000 1.124 161 F CA -0.040 57.869 58.000 -0.151 0.000 1.149 161 F CB 0.752 39.678 39.000 -0.124 0.000 1.160 161 F HN 0.494 nan 8.300 nan 0.000 0.501 162 Q N 2.952 122.746 119.800 -0.011 0.000 2.425 162 Q HA 0.464 4.804 4.340 0.001 0.000 0.254 162 Q C -0.784 175.191 176.000 -0.042 0.000 1.032 162 Q CA -0.473 55.289 55.803 -0.069 0.000 0.798 162 Q CB 1.900 30.545 28.738 -0.155 0.000 1.210 162 Q HN 0.433 nan 8.270 nan 0.000 0.491 163 V N 2.126 122.026 119.914 -0.025 0.000 2.567 163 V HA 0.427 4.548 4.120 0.001 0.000 0.289 163 V C 0.123 176.161 176.094 -0.093 0.000 1.049 163 V CA -0.252 62.020 62.300 -0.047 0.000 0.969 163 V CB 1.822 33.619 31.823 -0.043 0.000 0.995 163 V HN 0.677 nan 8.190 nan 0.000 0.471 164 T N 4.393 118.878 114.554 -0.116 0.000 2.847 164 T HA 0.587 4.938 4.350 0.001 0.000 0.291 164 T C -0.265 174.314 174.700 -0.201 0.000 0.998 164 T CA -0.341 61.678 62.100 -0.136 0.000 0.967 164 T CB 1.337 70.145 68.868 -0.101 0.000 0.954 164 T HN 0.660 nan 8.240 nan 0.000 0.441 165 V N 2.238 121.971 119.914 -0.301 0.000 3.240 165 V HA 0.798 4.918 4.120 0.001 0.000 0.306 165 V C -0.474 175.451 176.094 -0.282 0.000 1.227 165 V CA -1.495 60.490 62.300 -0.525 0.000 1.047 165 V CB 1.452 32.529 31.823 -1.244 0.000 1.203 165 V HN 0.604 nan 8.190 nan 0.000 0.471 166 R N 1.265 121.663 120.500 -0.170 0.000 2.532 166 R HA 0.523 4.864 4.340 0.001 0.000 0.295 166 R C -0.715 175.670 176.300 0.140 0.000 0.968 166 R CA -0.406 55.732 56.100 0.063 0.000 0.916 166 R CB 1.056 31.453 30.300 0.161 0.000 1.124 166 R HN 1.027 nan 8.270 nan 0.000 0.463 167 D N 2.407 122.853 120.400 0.076 0.000 2.440 167 D HA 0.142 4.783 4.640 0.001 0.000 0.269 167 D C -1.627 174.724 176.300 0.085 0.000 1.249 167 D CA -1.605 52.442 54.000 0.077 0.000 1.055 167 D CB -0.142 40.680 40.800 0.036 0.000 1.104 167 D HN 0.165 nan 8.370 nan 0.000 0.561 168 P HA 0.025 nan 4.420 nan 0.000 0.217 168 P C 1.063 178.383 177.300 0.033 0.000 1.150 168 P CA 2.107 65.233 63.100 0.043 0.000 0.832 168 P CB -0.130 31.589 31.700 0.031 0.000 0.787 169 A N -0.942 121.895 122.820 0.028 0.000 2.239 169 A HA 0.306 4.626 4.320 0.001 0.000 0.209 169 A C 1.854 179.452 177.584 0.024 0.000 1.171 169 A CA 1.139 53.189 52.037 0.021 0.000 0.768 169 A CB -1.467 17.543 19.000 0.015 0.000 0.790 169 A HN 0.272 nan 8.150 nan 0.000 0.478 170 G N -1.292 107.530 108.800 0.037 0.000 2.205 170 G HA2 -0.261 3.700 3.960 0.001 0.000 0.261 170 G HA3 -0.261 3.700 3.960 0.001 0.000 0.261 170 G C 0.334 175.254 174.900 0.033 0.000 0.980 170 G CA 0.262 45.388 45.100 0.043 0.000 0.632 170 G HN 0.478 nan 8.290 nan 0.000 0.533 171 R N 0.900 121.413 120.500 0.022 0.000 2.491 171 R HA 0.368 4.709 4.340 0.001 0.000 0.283 171 R C -2.388 173.914 176.300 0.003 0.000 1.072 171 R CA -2.443 53.662 56.100 0.010 0.000 1.048 171 R CB -0.328 29.975 30.300 0.004 0.000 0.983 171 R HN 0.136 nan 8.270 nan 0.000 0.450 172 P HA -0.101 nan 4.420 nan 0.000 0.259 172 P C -0.608 176.670 177.300 -0.037 0.000 1.163 172 P CA 0.340 63.424 63.100 -0.027 0.000 0.760 172 P CB 0.353 32.035 31.700 -0.029 0.000 0.762 173 L N 5.498 126.685 121.223 -0.060 0.000 2.349 173 L HA 0.510 4.851 4.340 0.001 0.000 0.278 173 L C -1.323 175.495 176.870 -0.086 0.000 0.996 173 L CA -0.845 53.959 54.840 -0.061 0.000 0.825 173 L CB 1.452 43.480 42.059 -0.052 0.000 1.243 173 L HN 0.099 nan 8.230 nan 0.000 0.412 174 L N 5.959 127.143 121.223 -0.064 0.000 2.265 174 L HA 0.507 4.848 4.340 0.001 0.000 0.288 174 L C -0.907 175.931 176.870 -0.054 0.000 1.058 174 L CA 0.047 54.847 54.840 -0.066 0.000 0.809 174 L CB 0.711 42.739 42.059 -0.051 0.000 1.179 174 L HN 0.605 nan 8.230 nan 0.000 0.429 175 L N 4.147 125.333 121.223 -0.061 0.000 2.375 175 L HA 0.347 4.687 4.340 0.001 0.000 0.271 175 L C 0.816 177.668 176.870 -0.030 0.000 1.107 175 L CA -0.720 54.101 54.840 -0.032 0.000 0.806 175 L CB 0.769 42.812 42.059 -0.027 0.000 1.146 175 L HN 0.574 nan 8.230 nan 0.000 0.447 176 T N 2.731 117.279 114.554 -0.011 0.000 2.933 176 T HA 0.037 4.387 4.350 0.001 0.000 0.306 176 T C -2.154 172.514 174.700 -0.054 0.000 1.045 176 T CA -0.428 61.656 62.100 -0.027 0.000 1.143 176 T CB 0.054 68.926 68.868 0.007 0.000 1.003 176 T HN 0.370 nan 8.240 nan 0.000 0.540 177 P HA 0.156 nan 4.420 nan 0.000 0.264 177 P C -0.908 176.367 177.300 -0.042 0.000 1.193 177 P CA -0.157 62.817 63.100 -0.211 0.000 0.763 177 P CB 0.414 31.719 31.700 -0.659 0.000 0.810 178 V N 6.017 125.957 119.914 0.044 0.000 2.378 178 V HA 0.318 4.438 4.120 0.001 0.000 0.288 178 V C -0.796 175.422 176.094 0.205 0.000 1.016 178 V CA -0.797 61.568 62.300 0.108 0.000 0.840 178 V CB 0.737 32.603 31.823 0.071 0.000 0.994 178 V HN 0.199 nan 8.190 nan 0.000 0.431 179 L N 5.904 127.215 121.223 0.146 0.000 2.399 179 L HA 0.614 4.955 4.340 0.001 0.000 0.266 179 L C 0.745 177.681 176.870 0.111 0.000 1.114 179 L CA 0.457 55.370 54.840 0.121 0.000 0.804 179 L CB 1.663 43.728 42.059 0.010 0.000 1.146 179 L HN 0.922 nan 8.230 nan 0.000 0.451 180 S N 0.139 115.902 115.700 0.106 0.000 2.654 180 S HA 0.569 5.040 4.470 0.001 0.000 0.283 180 S C -0.296 174.315 174.600 0.019 0.000 1.180 180 S CA -0.720 57.489 58.200 0.015 0.000 1.021 180 S CB 1.021 64.255 63.200 0.057 0.000 1.018 180 S HN 0.642 nan 8.310 nan 0.000 0.532 181 H N -1.140 117.966 119.070 0.060 0.000 2.771 181 H HA 0.480 5.037 4.556 0.001 0.000 0.364 181 H C -3.008 172.316 175.328 -0.007 0.000 1.133 181 H CA -2.142 53.932 56.048 0.044 0.000 1.423 181 H CB -1.580 28.221 29.762 0.065 0.000 1.425 181 H HN 0.316 nan 8.280 nan 0.000 0.606 182 P HA -0.044 nan 4.420 nan 0.000 0.264 182 P C -0.212 176.900 177.300 -0.314 0.000 1.173 182 P CA 0.754 63.750 63.100 -0.174 0.000 0.761 182 P CB 0.377 31.895 31.700 -0.305 0.000 0.794 183 I N 3.615 123.959 120.570 -0.377 0.000 2.404 183 I HA 0.351 4.521 4.170 0.001 0.000 0.293 183 I C -0.040 175.881 176.117 -0.327 0.000 0.992 183 I CA -0.572 60.604 61.300 -0.207 0.000 1.149 183 I CB 0.770 38.744 38.000 -0.043 0.000 1.315 183 I HN 0.186 nan 8.210 nan 0.000 0.446 184 F N 3.093 123.169 119.950 0.209 0.000 2.523 184 F HA 0.373 4.900 4.527 0.000 0.000 0.329 184 F C 0.470 176.282 175.800 0.021 0.000 1.061 184 F CA -0.672 57.428 58.000 0.167 0.000 0.967 184 F CB 0.869 39.902 39.000 0.055 0.000 1.218 184 F HN 0.350 nan 8.300 nan 0.000 0.480 185 D N 0.213 120.569 120.400 -0.073 0.000 2.354 185 D HA 0.116 4.757 4.640 0.001 0.000 0.247 185 D C 0.308 176.455 176.300 -0.254 0.000 1.138 185 D CA 0.173 53.780 54.000 -0.654 0.000 0.958 185 D CB 1.007 41.255 40.800 -0.920 0.000 1.144 185 D HN 0.483 nan 8.370 nan 0.000 0.458 186 N N 0.165 118.704 118.700 -0.269 0.000 2.463 186 N HA 0.008 4.749 4.740 0.001 0.000 0.183 186 N C 1.170 176.615 175.510 -0.108 0.000 1.064 186 N CA 0.172 53.147 53.050 -0.125 0.000 0.879 186 N CB 0.130 38.568 38.487 -0.081 0.000 1.148 186 N HN 0.296 nan 8.380 nan 0.000 0.451 187 R N 0.453 120.868 120.500 -0.142 0.000 2.369 187 R HA 0.220 4.560 4.340 0.001 0.000 0.200 187 R C -0.073 176.195 176.300 -0.053 0.000 1.046 187 R CA 0.112 56.168 56.100 -0.073 0.000 1.057 187 R CB -0.298 29.973 30.300 -0.048 0.000 0.888 187 R HN 0.140 nan 8.270 nan 0.000 0.474 188 A N 1.369 124.144 122.820 -0.075 0.000 2.407 188 A HA 0.209 4.530 4.320 0.001 0.000 0.248 188 A C -1.509 176.059 177.584 -0.026 0.000 1.082 188 A CA -1.257 50.757 52.037 -0.038 0.000 0.785 188 A CB 0.284 19.260 19.000 -0.040 0.000 1.020 188 A HN 0.212 nan 8.150 nan 0.000 0.489 189 P HA -0.100 nan 4.420 nan 0.000 0.223 189 P C -0.090 177.199 177.300 -0.019 0.000 1.151 189 P CA 1.322 64.415 63.100 -0.011 0.000 0.787 189 P CB -0.195 31.503 31.700 -0.002 0.000 0.788 190 N N -0.797 117.887 118.700 -0.027 0.000 2.696 190 N HA 0.162 4.903 4.740 0.001 0.000 0.308 190 N C 0.297 175.777 175.510 -0.050 0.000 1.915 190 N CA -0.335 52.693 53.050 -0.036 0.000 0.906 190 N CB 0.162 38.626 38.487 -0.039 0.000 1.284 190 N HN -0.038 nan 8.380 nan 0.000 0.488 191 T N -5.200 109.327 114.554 -0.045 0.000 3.265 191 T HA 0.405 4.755 4.350 0.001 0.000 0.263 191 T C 0.807 175.484 174.700 -0.039 0.000 0.862 191 T CA 0.296 62.365 62.100 -0.051 0.000 0.900 191 T CB -0.479 68.355 68.868 -0.056 0.000 1.260 191 T HN 0.317 nan 8.240 nan 0.000 0.547 192 A N 2.615 125.415 122.820 -0.033 0.000 2.455 192 A HA 0.472 4.793 4.320 0.001 0.000 0.244 192 A C 0.581 178.153 177.584 -0.020 0.000 1.099 192 A CA -0.039 51.983 52.037 -0.025 0.000 0.786 192 A CB -0.237 18.750 19.000 -0.021 0.000 1.051 192 A HN 0.778 nan 8.150 nan 0.000 0.508 193 E N 0.201 120.392 120.200 -0.015 0.000 2.436 193 E HA 0.272 4.623 4.350 0.001 0.000 0.262 193 E C -1.023 175.570 176.600 -0.011 0.000 1.063 193 E CA -0.196 56.197 56.400 -0.011 0.000 0.944 193 E CB 0.245 29.941 29.700 -0.006 0.000 0.950 193 E HN 0.441 nan 8.360 nan 0.000 0.444 194 L N 2.478 123.694 121.223 -0.011 0.000 2.275 194 L HA 0.410 4.750 4.340 0.001 0.000 0.288 194 L C 0.108 176.973 176.870 -0.008 0.000 1.046 194 L CA -0.568 54.265 54.840 -0.011 0.000 0.805 194 L CB 0.965 43.016 42.059 -0.013 0.000 1.193 194 L HN 0.683 nan 8.230 nan 0.000 0.426 195 K N 4.094 124.490 120.400 -0.006 0.000 2.513 195 K HA 0.523 4.844 4.320 0.001 0.000 0.251 195 K C -1.416 175.184 176.600 -0.000 0.000 0.939 195 K CA -0.547 55.738 56.287 -0.003 0.000 0.793 195 K CB 2.056 34.556 32.500 0.000 0.000 1.241 195 K HN 0.493 nan 8.250 nan 0.000 0.431 196 I N 5.004 125.575 120.570 0.001 0.000 2.304 196 I HA 0.135 4.305 4.170 0.001 0.000 0.291 196 I C 0.565 176.692 176.117 0.017 0.000 1.018 196 I CA -0.720 60.586 61.300 0.010 0.000 1.260 196 I CB 1.099 39.103 38.000 0.006 0.000 1.390 196 I HN 0.825 nan 8.210 nan 0.000 0.475 197 C N 4.310 123.624 119.300 0.024 0.000 2.541 197 C HA 0.199 4.660 4.460 0.001 0.000 0.284 197 C C 1.047 176.054 174.990 0.029 0.000 1.341 197 C CA 0.007 59.039 59.018 0.024 0.000 1.732 197 C CB -0.436 27.318 27.740 0.024 0.000 2.126 197 C HN 0.778 nan 8.230 nan 0.000 0.505 198 R N -0.370 120.155 120.500 0.041 0.000 2.604 198 R HA 0.661 5.001 4.340 0.001 0.000 0.270 198 R C -2.074 174.265 176.300 0.065 0.000 1.052 198 R CA -0.106 56.021 56.100 0.045 0.000 0.902 198 R CB 1.299 31.622 30.300 0.040 0.000 1.233 198 R HN -0.007 nan 8.270 nan 0.000 0.455 199 V N 4.770 124.724 119.914 0.067 0.000 2.656 199 V HA 0.282 4.403 4.120 0.001 0.000 0.307 199 V C 0.238 176.375 176.094 0.072 0.000 1.051 199 V CA -0.723 61.632 62.300 0.092 0.000 0.893 199 V CB 1.879 33.770 31.823 0.114 0.000 0.999 199 V HN 1.031 nan 8.190 nan 0.000 0.426 200 N N 5.345 124.093 118.700 0.080 0.000 2.381 200 N HA -0.077 4.663 4.740 0.001 0.000 0.182 200 N C 0.347 175.872 175.510 0.024 0.000 1.025 200 N CA 0.720 53.791 53.050 0.035 0.000 0.888 200 N CB 0.052 38.548 38.487 0.016 0.000 0.965 200 N HN 0.791 nan 8.380 nan 0.000 0.438 201 R N -1.037 119.498 120.500 0.059 0.000 2.561 201 R HA 0.310 4.651 4.340 0.001 0.000 0.266 201 R C -1.493 174.874 176.300 0.112 0.000 1.091 201 R CA -0.797 55.334 56.100 0.051 0.000 0.927 201 R CB 0.337 30.667 30.300 0.050 0.000 1.240 201 R HN 0.013 nan 8.270 nan 0.000 0.449 202 N N 1.173 119.865 118.700 -0.013 0.000 2.467 202 N HA 0.117 4.857 4.740 0.001 0.000 0.278 202 N C -1.194 173.935 175.510 -0.636 0.000 1.306 202 N CA -0.407 52.592 53.050 -0.085 0.000 0.905 202 N CB 1.061 39.519 38.487 -0.048 0.000 1.236 202 N HN 0.644 nan 8.380 nan 0.000 0.509 203 S N -1.614 113.605 115.700 -0.803 0.000 2.578 203 S HA 0.809 5.280 4.470 0.001 0.000 0.272 203 S C -1.002 173.296 174.600 -0.504 0.000 1.145 203 S CA 0.016 57.628 58.200 -0.980 0.000 0.835 203 S CB 1.259 64.196 63.200 -0.439 0.000 1.104 203 S HN 0.737 nan 8.310 nan 0.000 0.458 204 G N 0.852 109.471 108.800 -0.300 0.000 2.322 204 G HA2 0.478 4.439 3.960 0.001 0.000 0.295 204 G HA3 0.478 4.439 3.960 0.001 0.000 0.295 204 G C -0.743 174.273 174.900 0.195 0.000 1.369 204 G CA 0.051 45.202 45.100 0.085 0.000 0.821 204 G HN 1.397 nan 8.290 nan 0.000 0.536 205 S N -1.243 114.582 115.700 0.209 0.000 2.560 205 S HA 0.168 4.639 4.470 0.001 0.000 0.284 205 S C 1.967 176.767 174.600 0.333 0.000 1.327 205 S CA 0.315 58.638 58.200 0.206 0.000 1.055 205 S CB -0.015 63.266 63.200 0.134 0.000 0.868 205 S HN 1.854 nan 8.310 nan 0.000 0.506 206 C N 5.671 125.100 119.300 0.215 0.000 2.472 206 C HA 0.168 4.629 4.460 0.001 0.000 0.278 206 C C 2.022 177.029 174.990 0.027 0.000 1.447 206 C CA -0.291 58.778 59.018 0.085 0.000 1.773 206 C CB -1.503 26.257 27.740 0.034 0.000 1.793 206 C HN 0.793 nan 8.230 nan 0.000 0.544 207 L N 1.422 122.691 121.223 0.076 0.000 2.492 207 L HA 0.265 4.606 4.340 0.001 0.000 0.223 207 L C 1.895 178.814 176.870 0.081 0.000 1.132 207 L CA 1.750 56.620 54.840 0.050 0.000 0.850 207 L CB -1.969 40.118 42.059 0.047 0.000 0.966 207 L HN 0.765 nan 8.230 nan 0.000 0.454 208 G N 0.029 108.925 108.800 0.161 0.000 2.525 208 G HA2 -0.125 3.835 3.960 0.001 0.000 0.248 208 G HA3 -0.125 3.835 3.960 0.001 0.000 0.248 208 G C 0.833 175.806 174.900 0.123 0.000 1.238 208 G CA -0.071 45.138 45.100 0.181 0.000 0.926 208 G HN 0.712 nan 8.290 nan 0.000 0.574 209 G N -1.207 107.648 108.800 0.093 0.000 2.245 209 G HA2 -0.277 3.684 3.960 0.001 0.000 0.264 209 G HA3 -0.277 3.684 3.960 0.001 0.000 0.264 209 G C 0.303 175.244 174.900 0.069 0.000 0.985 209 G CA 1.407 46.553 45.100 0.075 0.000 0.625 209 G HN 1.503 nan 8.290 nan 0.000 0.536 210 D N 1.210 121.659 120.400 0.081 0.000 2.424 210 D HA 0.289 4.930 4.640 0.001 0.000 0.244 210 D C 0.412 176.720 176.300 0.014 0.000 1.134 210 D CA 0.129 54.169 54.000 0.066 0.000 0.881 210 D CB 1.217 42.081 40.800 0.107 0.000 1.191 210 D HN 0.539 nan 8.370 nan 0.000 0.445 211 E N 2.106 122.308 120.200 0.004 0.000 2.289 211 E HA 0.240 4.591 4.350 0.001 0.000 0.278 211 E C -0.590 175.951 176.600 -0.098 0.000 1.032 211 E CA -0.518 55.854 56.400 -0.047 0.000 0.854 211 E CB 0.659 30.386 29.700 0.044 0.000 1.046 211 E HN 0.319 nan 8.360 nan 0.000 0.409 212 I N 3.912 124.256 120.570 -0.377 0.000 2.569 212 I HA 0.303 4.474 4.170 0.001 0.000 0.296 212 I C -0.785 175.158 176.117 -0.290 0.000 1.028 212 I CA -0.797 60.261 61.300 -0.403 0.000 1.082 212 I CB 1.174 38.651 38.000 -0.872 0.000 1.264 212 I HN 0.519 nan 8.210 nan 0.000 0.429 213 F N 5.503 125.323 119.950 -0.217 0.000 2.325 213 F HA 0.447 4.975 4.527 0.001 0.000 0.369 213 F C -0.052 175.721 175.800 -0.045 0.000 1.095 213 F CA -0.498 57.434 58.000 -0.113 0.000 1.082 213 F CB 1.391 40.344 39.000 -0.078 0.000 1.289 213 F HN 0.257 nan 8.300 nan 0.000 0.462 214 L N 5.439 126.715 121.223 0.089 0.000 2.287 214 L HA 0.585 4.925 4.340 0.001 0.000 0.287 214 L C -1.301 175.618 176.870 0.081 0.000 1.022 214 L CA -0.478 54.439 54.840 0.128 0.000 0.814 214 L CB 0.774 42.976 42.059 0.239 0.000 1.217 214 L HN 0.418 nan 8.230 nan 0.000 0.420 215 L N 6.139 127.411 121.223 0.081 0.000 2.264 215 L HA 0.470 4.810 4.340 0.001 0.000 0.289 215 L C -0.177 176.719 176.870 0.044 0.000 1.044 215 L CA -0.654 54.225 54.840 0.065 0.000 0.807 215 L CB 1.012 43.113 42.059 0.071 0.000 1.192 215 L HN 0.785 nan 8.230 nan 0.000 0.425 216 C N -0.382 118.936 119.300 0.030 0.000 2.973 216 C HA 0.582 5.043 4.460 0.001 0.000 0.329 216 C C -0.044 174.953 174.990 0.012 0.000 1.327 216 C CA -1.086 57.942 59.018 0.016 0.000 1.632 216 C CB 1.960 29.702 27.740 0.003 0.000 2.098 216 C HN 0.645 nan 8.230 nan 0.000 0.469 217 D N 0.889 121.292 120.400 0.006 0.000 2.357 217 D HA 0.138 4.778 4.640 0.001 0.000 0.242 217 D C -0.132 176.167 176.300 -0.002 0.000 1.153 217 D CA 0.277 54.279 54.000 0.002 0.000 0.918 217 D CB 0.763 41.563 40.800 -0.000 0.000 1.181 217 D HN 0.618 nan 8.370 nan 0.000 0.435 218 K N 0.984 121.381 120.400 -0.005 0.000 2.477 218 K HA 0.026 4.347 4.320 0.001 0.000 0.275 218 K C -0.220 176.375 176.600 -0.008 0.000 1.054 218 K CA 0.127 56.409 56.287 -0.009 0.000 1.135 218 K CB 0.044 32.538 32.500 -0.011 0.000 0.854 218 K HN 0.256 nan 8.250 nan 0.000 0.484 219 V N 0.851 120.762 119.914 -0.007 0.000 3.156 219 V HA 0.451 4.572 4.120 0.001 0.000 0.311 219 V C -1.213 174.883 176.094 0.002 0.000 1.208 219 V CA -1.012 61.287 62.300 -0.002 0.000 1.063 219 V CB 1.931 33.756 31.823 0.004 0.000 1.098 219 V HN 0.760 nan 8.190 nan 0.000 0.452 220 Q N 0.760 120.564 119.800 0.008 0.000 2.339 220 Q HA 0.352 4.693 4.340 0.001 0.000 0.268 220 Q C 0.542 176.562 176.000 0.032 0.000 1.027 220 Q CA -0.541 55.268 55.803 0.011 0.000 0.759 220 Q CB 2.116 30.853 28.738 -0.000 0.000 1.244 220 Q HN 0.907 nan 8.270 nan 0.000 0.464 221 K N 1.451 121.880 120.400 0.049 0.000 2.218 221 K HA -0.242 4.079 4.320 0.001 0.000 0.205 221 K C 0.744 177.381 176.600 0.062 0.000 1.046 221 K CA 2.106 58.450 56.287 0.095 0.000 0.933 221 K CB 0.135 32.693 32.500 0.098 0.000 0.728 221 K HN 0.467 nan 8.250 nan 0.000 0.454 222 E N 1.189 121.403 120.200 0.025 0.000 2.418 222 E HA -0.086 4.264 4.350 0.001 0.000 0.197 222 E C -0.105 176.486 176.600 -0.014 0.000 1.026 222 E CA 1.136 57.536 56.400 -0.000 0.000 0.862 222 E CB 0.080 29.777 29.700 -0.005 0.000 0.799 222 E HN 0.473 nan 8.360 nan 0.000 0.518 223 D N -0.395 120.002 120.400 -0.004 0.000 2.586 223 D HA 0.391 5.031 4.640 0.001 0.000 0.254 223 D C -1.453 174.845 176.300 -0.003 0.000 1.248 223 D CA -0.459 53.530 54.000 -0.019 0.000 0.843 223 D CB 0.103 40.886 40.800 -0.029 0.000 1.332 223 D HN 0.085 nan 8.370 nan 0.000 0.523 224 I N 1.077 121.658 120.570 0.017 0.000 3.033 224 I HA 0.544 4.715 4.170 0.001 0.000 0.306 224 I C -2.003 174.173 176.117 0.098 0.000 1.473 224 I CA -0.310 61.024 61.300 0.056 0.000 0.951 224 I CB 1.752 39.811 38.000 0.098 0.000 1.338 224 I HN 0.326 nan 8.210 nan 0.000 0.518 225 E N 2.567 122.843 120.200 0.127 0.000 2.392 225 E HA 0.555 4.906 4.350 0.001 0.000 0.281 225 E C -1.950 174.712 176.600 0.102 0.000 1.088 225 E CA -1.018 55.482 56.400 0.166 0.000 0.850 225 E CB 1.487 31.179 29.700 -0.014 0.000 1.267 225 E HN 0.258 nan 8.360 nan 0.000 0.438 226 V N 1.931 121.891 119.914 0.076 0.000 2.370 226 V HA 0.307 4.427 4.120 0.001 0.000 0.279 226 V C -1.184 174.941 176.094 0.051 0.000 1.029 226 V CA -0.598 61.612 62.300 -0.150 0.000 0.870 226 V CB 0.497 31.897 31.823 -0.705 0.000 0.984 226 V HN 0.625 nan 8.190 nan 0.000 0.451 227 Y N 6.092 126.301 120.300 -0.151 0.000 2.328 227 Y HA 0.674 5.225 4.550 0.001 0.000 0.337 227 Y C -0.951 174.858 175.900 -0.153 0.000 0.966 227 Y CA -1.928 56.125 58.100 -0.079 0.000 1.136 227 Y CB 1.124 39.526 38.460 -0.097 0.000 1.170 227 Y HN 0.500 nan 8.280 nan 0.000 0.470 228 F N 3.605 123.363 119.950 -0.319 0.000 2.421 228 F HA 0.630 5.158 4.527 0.001 0.000 0.337 228 F C 0.297 175.663 175.800 -0.723 0.000 1.105 228 F CA -0.390 57.412 58.000 -0.330 0.000 1.049 228 F CB 1.959 40.962 39.000 0.004 0.000 1.139 228 F HN 0.491 nan 8.300 nan 0.000 0.479 229 T N -0.190 114.193 114.554 -0.285 0.000 2.932 229 T HA 0.881 5.232 4.350 0.001 0.000 0.318 229 T C -0.670 174.153 174.700 0.205 0.000 1.265 229 T CA -0.824 61.097 62.100 -0.297 0.000 1.036 229 T CB 1.721 70.300 68.868 -0.482 0.000 1.209 229 T HN 0.969 nan 8.240 nan 0.000 0.484 230 G N 0.759 109.766 108.800 0.344 0.000 2.660 230 G HA2 0.673 4.634 3.960 0.001 0.000 0.290 230 G HA3 0.673 4.634 3.960 0.001 0.000 0.290 230 G C -3.304 171.780 174.900 0.306 0.000 1.432 230 G CA -1.510 43.842 45.100 0.420 0.000 0.807 230 G HN 0.638 nan 8.290 nan 0.000 0.485 231 P HA 0.159 nan 4.420 nan 0.000 0.247 231 P C 1.066 178.475 177.300 0.181 0.000 1.141 231 P CA 2.202 65.402 63.100 0.167 0.000 0.858 231 P CB 0.233 32.016 31.700 0.138 0.000 0.804 232 G N 1.357 110.242 108.800 0.142 0.000 2.168 232 G HA2 -0.249 3.712 3.960 0.001 0.000 0.263 232 G HA3 -0.249 3.712 3.960 0.001 0.000 0.263 232 G C -0.378 174.632 174.900 0.184 0.000 0.977 232 G CA -0.224 44.952 45.100 0.128 0.000 0.659 232 G HN 0.535 nan 8.290 nan 0.000 0.533 233 W N 1.437 122.768 121.300 0.050 0.000 2.656 233 W HA 0.666 5.327 4.660 0.002 0.000 0.327 233 W C -0.402 176.160 176.519 0.073 0.000 1.041 233 W CA -0.746 56.630 57.345 0.052 0.000 1.229 233 W CB 1.170 30.665 29.460 0.058 0.000 1.397 233 W HN 0.410 nan 8.180 nan 0.000 0.479 234 E N 4.634 124.127 120.200 -1.178 0.000 2.307 234 E HA 0.702 5.053 4.350 0.001 0.000 0.280 234 E C -1.747 174.320 176.600 -0.888 0.000 0.900 234 E CA -0.859 54.907 56.400 -1.056 0.000 0.790 234 E CB 1.242 30.766 29.700 -0.293 0.000 1.261 234 E HN 0.517 nan 8.360 nan 0.000 0.405 235 A N 3.534 125.841 122.820 -0.856 0.000 2.437 235 A HA 0.891 5.212 4.320 0.001 0.000 0.292 235 A C -0.857 176.760 177.584 0.054 0.000 1.173 235 A CA -0.957 50.944 52.037 -0.227 0.000 0.785 235 A CB 1.644 20.686 19.000 0.070 0.000 1.351 235 A HN 0.645 nan 8.150 nan 0.000 0.431 236 R N -0.423 120.144 120.500 0.111 0.000 2.744 236 R HA 0.535 4.876 4.340 0.001 0.000 0.279 236 R C 0.102 176.478 176.300 0.126 0.000 0.977 236 R CA -0.573 55.647 56.100 0.200 0.000 0.906 236 R CB 2.131 32.500 30.300 0.114 0.000 1.197 236 R HN 0.957 nan 8.270 nan 0.000 0.463 237 G N 0.478 109.387 108.800 0.182 0.000 2.441 237 G HA2 0.076 4.037 3.960 0.001 0.000 0.243 237 G HA3 0.076 4.037 3.960 0.001 0.000 0.243 237 G C -0.301 174.739 174.900 0.233 0.000 1.281 237 G CA -0.094 45.106 45.100 0.167 0.000 0.854 237 G HN 0.325 nan 8.290 nan 0.000 0.560 238 S N 1.202 117.080 115.700 0.297 0.000 2.438 238 S HA 0.749 5.219 4.470 0.001 0.000 0.293 238 S C -0.603 174.214 174.600 0.362 0.000 1.141 238 S CA -0.787 57.541 58.200 0.213 0.000 1.080 238 S CB -0.307 62.972 63.200 0.132 0.000 0.978 238 S HN 0.885 nan 8.310 nan 0.000 0.479 239 F N 1.608 121.607 119.950 0.082 0.000 2.773 239 F HA 0.745 5.273 4.527 0.001 0.000 0.314 239 F C -0.614 175.207 175.800 0.036 0.000 1.160 239 F CA -0.951 57.095 58.000 0.076 0.000 0.920 239 F CB 0.619 39.690 39.000 0.119 0.000 1.323 239 F HN 0.447 nan 8.300 nan 0.000 0.457 240 S N 0.193 115.994 115.700 0.169 0.000 2.766 240 S HA 0.391 4.862 4.470 0.001 0.000 0.307 240 S C 0.179 174.895 174.600 0.193 0.000 1.121 240 S CA -0.644 57.577 58.200 0.035 0.000 0.980 240 S CB 1.751 64.982 63.200 0.052 0.000 1.159 240 S HN 0.833 nan 8.310 nan 0.000 0.546 241 Q N -0.064 119.792 119.800 0.093 0.000 2.291 241 Q HA -0.032 4.309 4.340 0.001 0.000 0.205 241 Q C 2.179 178.257 176.000 0.130 0.000 0.970 241 Q CA 1.239 57.118 55.803 0.128 0.000 0.876 241 Q CB -0.519 28.252 28.738 0.055 0.000 0.935 241 Q HN 0.860 nan 8.270 nan 0.000 0.455 242 A N 1.478 124.363 122.820 0.108 0.000 2.067 242 A HA -0.142 4.178 4.320 0.001 0.000 0.219 242 A C 1.287 178.929 177.584 0.097 0.000 1.158 242 A CA 1.159 53.248 52.037 0.088 0.000 0.661 242 A CB -0.005 19.036 19.000 0.068 0.000 0.801 242 A HN 0.194 nan 8.150 nan 0.000 0.452 243 D N -0.436 120.048 120.400 0.141 0.000 2.340 243 D HA 0.105 4.745 4.640 0.001 0.000 0.220 243 D C -0.071 176.232 176.300 0.005 0.000 1.039 243 D CA 0.346 54.394 54.000 0.080 0.000 0.866 243 D CB 0.283 41.166 40.800 0.139 0.000 0.913 243 D HN 0.169 nan 8.370 nan 0.000 0.523 244 V N 1.776 121.732 119.914 0.070 0.000 2.334 244 V HA 0.048 4.169 4.120 0.001 0.000 0.267 244 V C -0.155 175.976 176.094 0.061 0.000 1.040 244 V CA -0.684 61.631 62.300 0.026 0.000 0.866 244 V CB 0.631 32.503 31.823 0.082 0.000 1.019 244 V HN 0.079 nan 8.190 nan 0.000 0.468 245 H N 6.912 125.954 119.070 -0.048 0.000 2.911 245 H HA 0.326 4.883 4.556 0.001 0.000 0.273 245 H C 0.973 176.297 175.328 -0.007 0.000 1.157 245 H CA -0.264 55.771 56.048 -0.021 0.000 1.402 245 H CB -0.055 29.693 29.762 -0.023 0.000 1.463 245 H HN 0.538 nan 8.280 nan 0.000 0.475 246 R N 4.129 124.430 120.500 -0.331 0.000 3.741 246 R HA -0.321 4.019 4.340 0.001 0.000 0.292 246 R C 0.338 176.562 176.300 -0.127 0.000 1.176 246 R CA 1.167 57.098 56.100 -0.282 0.000 0.794 246 R CB -2.321 27.705 30.300 -0.457 0.000 1.213 246 R HN 1.060 nan 8.270 nan 0.000 0.494 247 Q N -3.325 116.436 119.800 -0.065 0.000 2.217 247 Q HA -0.257 4.083 4.340 0.001 0.000 0.170 247 Q C 0.957 176.947 176.000 -0.017 0.000 0.597 247 Q CA 1.886 57.672 55.803 -0.028 0.000 1.426 247 Q CB -1.810 26.912 28.738 -0.027 0.000 1.504 247 Q HN 0.532 nan 8.270 nan 0.000 0.860 248 V N -3.912 115.994 119.914 -0.014 0.000 3.483 248 V HA 0.794 4.915 4.120 0.001 0.000 0.301 248 V C 0.241 176.360 176.094 0.041 0.000 1.389 248 V CA 0.504 62.811 62.300 0.013 0.000 1.101 248 V CB 0.954 32.787 31.823 0.017 0.000 0.971 248 V HN 0.459 nan 8.190 nan 0.000 0.434 249 A N 0.466 123.312 122.820 0.043 0.000 2.540 249 A HA 0.851 5.172 4.320 0.001 0.000 0.297 249 A C -1.234 176.327 177.584 -0.038 0.000 1.056 249 A CA -0.459 51.603 52.037 0.041 0.000 0.700 249 A CB 1.560 20.633 19.000 0.122 0.000 1.280 249 A HN 0.306 nan 8.150 nan 0.000 0.398 250 I N 1.732 122.236 120.570 -0.110 0.000 2.545 250 I HA 0.514 4.685 4.170 0.001 0.000 0.292 250 I C -0.892 175.054 176.117 -0.284 0.000 1.040 250 I CA -1.126 60.023 61.300 -0.252 0.000 1.068 250 I CB 2.360 40.120 38.000 -0.401 0.000 1.251 250 I HN 0.338 nan 8.210 nan 0.000 0.424 251 V N 6.567 126.245 119.914 -0.393 0.000 2.350 251 V HA 0.502 4.623 4.120 0.001 0.000 0.285 251 V C -0.556 175.424 176.094 -0.189 0.000 1.014 251 V CA -0.515 61.473 62.300 -0.519 0.000 0.831 251 V CB 0.784 32.127 31.823 -0.800 0.000 1.000 251 V HN 0.595 nan 8.190 nan 0.000 0.433 252 F N 2.602 122.440 119.950 -0.186 0.000 2.650 252 F HA 0.840 5.368 4.527 0.002 0.000 0.320 252 F C -0.505 175.329 175.800 0.057 0.000 1.091 252 F CA -1.500 56.501 58.000 0.002 0.000 0.962 252 F CB 1.687 40.724 39.000 0.062 0.000 1.363 252 F HN 0.171 nan 8.300 nan 0.000 0.482 253 R N 0.962 121.628 120.500 0.276 0.000 2.514 253 R HA 0.454 4.794 4.340 0.001 0.000 0.301 253 R C -0.654 175.799 176.300 0.255 0.000 0.962 253 R CA -0.766 55.415 56.100 0.135 0.000 0.882 253 R CB 2.050 32.414 30.300 0.107 0.000 1.143 253 R HN 0.950 nan 8.270 nan 0.000 0.452 254 T N 0.866 115.487 114.554 0.111 0.000 2.932 254 T HA 0.169 4.520 4.350 0.001 0.000 0.312 254 T C -1.928 172.743 174.700 -0.048 0.000 1.071 254 T CA -1.153 60.921 62.100 -0.044 0.000 1.128 254 T CB 0.734 69.528 68.868 -0.123 0.000 0.984 254 T HN 0.342 nan 8.240 nan 0.000 0.549 255 P HA 0.324 nan 4.420 nan 0.000 0.282 255 P C -2.689 174.669 177.300 0.096 0.000 1.249 255 P CA -2.168 60.923 63.100 -0.015 0.000 0.806 255 P CB 0.286 31.964 31.700 -0.037 0.000 0.984 256 P HA -0.006 nan 4.420 nan 0.000 0.268 256 P C -0.088 177.190 177.300 -0.036 0.000 1.204 256 P CA 0.189 63.309 63.100 0.034 0.000 0.768 256 P CB 0.288 31.998 31.700 0.017 0.000 0.842 257 Y N 3.655 123.648 120.300 -0.512 0.000 2.158 257 Y HA 0.199 4.750 4.550 0.001 0.000 0.365 257 Y C 1.841 177.327 175.900 -0.689 0.000 1.301 257 Y CA 0.190 57.700 58.100 -0.984 0.000 1.735 257 Y CB -0.116 37.469 38.460 -1.458 0.000 1.509 257 Y HN 0.521 nan 8.280 nan 0.000 0.657 258 A N 0.654 122.194 122.820 -2.133 0.000 1.841 258 A HA -0.095 4.226 4.320 0.001 0.000 0.214 258 A C 0.621 177.674 177.584 -0.884 0.000 1.195 258 A CA 1.600 52.804 52.037 -1.388 0.000 0.611 258 A CB -0.737 17.327 19.000 -1.560 0.000 0.835 258 A HN 0.666 nan 8.150 nan 0.000 0.443 259 D N -0.052 119.746 120.400 -1.003 0.000 2.441 259 D HA 0.255 4.896 4.640 0.001 0.000 0.221 259 D C -2.143 174.038 176.300 -0.199 0.000 1.156 259 D CA -2.192 51.584 54.000 -0.373 0.000 0.896 259 D CB 1.099 41.794 40.800 -0.174 0.000 1.028 259 D HN 0.162 nan 8.370 nan 0.000 0.509 260 P HA 0.077 nan 4.420 nan 0.000 0.255 260 P C 0.029 177.303 177.300 -0.043 0.000 1.427 260 P CA 0.052 63.096 63.100 -0.094 0.000 0.863 260 P CB 0.324 31.969 31.700 -0.092 0.000 1.444 261 S N -0.365 115.312 115.700 -0.038 0.000 2.828 261 S HA 0.265 4.735 4.470 0.001 0.000 0.240 261 S C 0.233 174.829 174.600 -0.007 0.000 0.912 261 S CA -0.506 57.683 58.200 -0.019 0.000 1.100 261 S CB -0.715 62.469 63.200 -0.026 0.000 1.271 261 S HN -0.070 nan 8.310 nan 0.000 0.476 262 L N 1.430 122.659 121.223 0.009 0.000 2.479 262 L HA 0.250 4.591 4.340 0.001 0.000 0.270 262 L C 1.256 178.134 176.870 0.012 0.000 1.236 262 L CA 0.384 55.236 54.840 0.020 0.000 0.823 262 L CB 0.304 42.386 42.059 0.038 0.000 1.098 262 L HN 0.444 nan 8.230 nan 0.000 0.500 263 Q N 0.529 120.336 119.800 0.011 0.000 2.103 263 Q HA 0.463 4.804 4.340 0.001 0.000 0.219 263 Q C -0.679 175.324 176.000 0.005 0.000 0.784 263 Q CA -0.175 55.632 55.803 0.006 0.000 1.014 263 Q CB 1.627 30.367 28.738 0.003 0.000 1.183 263 Q HN 0.717 nan 8.270 nan 0.000 0.469 264 A N 1.614 124.439 122.820 0.007 0.000 2.608 264 A HA 0.639 4.959 4.320 0.001 0.000 0.292 264 A C -2.879 174.704 177.584 -0.001 0.000 1.066 264 A CA -1.263 50.776 52.037 0.002 0.000 0.676 264 A CB 1.106 20.108 19.000 0.003 0.000 1.277 264 A HN -0.139 nan 8.150 nan 0.000 0.413 265 P HA 0.405 nan 4.420 nan 0.000 0.272 265 P C -0.753 176.531 177.300 -0.028 0.000 1.223 265 P CA 0.007 63.094 63.100 -0.022 0.000 0.784 265 P CB 1.027 32.705 31.700 -0.035 0.000 0.923 266 V N 3.635 123.519 119.914 -0.050 0.000 2.488 266 V HA 0.255 4.375 4.120 0.001 0.000 0.293 266 V C 0.593 176.659 176.094 -0.046 0.000 1.027 266 V CA -0.649 61.605 62.300 -0.075 0.000 0.862 266 V CB 1.343 33.029 31.823 -0.228 0.000 1.008 266 V HN 0.444 nan 8.190 nan 0.000 0.428 267 R N 3.307 123.802 120.500 -0.009 0.000 2.387 267 R HA 0.332 4.672 4.340 0.001 0.000 0.321 267 R C 0.158 176.509 176.300 0.085 0.000 1.174 267 R CA -0.078 56.035 56.100 0.020 0.000 1.002 267 R CB 0.552 30.861 30.300 0.016 0.000 1.028 267 R HN 0.694 nan 8.270 nan 0.000 0.482 268 V N -0.687 119.326 119.914 0.166 0.000 3.503 268 V HA 0.543 4.664 4.120 0.001 0.000 0.294 268 V C 0.312 176.543 176.094 0.228 0.000 1.102 268 V CA -0.844 61.626 62.300 0.283 0.000 0.979 268 V CB 1.777 33.927 31.823 0.545 0.000 1.240 268 V HN 0.427 nan 8.190 nan 0.000 0.444 269 S N 0.416 116.241 115.700 0.207 0.000 2.526 269 S HA 0.723 5.194 4.470 0.001 0.000 0.293 269 S C -0.791 173.744 174.600 -0.109 0.000 1.092 269 S CA -0.740 57.491 58.200 0.050 0.000 0.980 269 S CB 1.223 64.426 63.200 0.006 0.000 1.048 269 S HN 0.973 nan 8.310 nan 0.000 0.483 270 M N 4.934 124.389 119.600 -0.241 0.000 2.321 270 M HA 0.556 5.036 4.480 0.001 0.000 0.315 270 M C -1.414 174.672 176.300 -0.355 0.000 1.052 270 M CA -0.299 54.641 55.300 -0.599 0.000 0.936 270 M CB 1.400 33.502 32.600 -0.830 0.000 1.639 270 M HN 0.843 nan 8.290 nan 0.000 0.433 271 Q N 3.838 123.436 119.800 -0.337 0.000 2.590 271 Q HA 0.571 4.912 4.340 0.001 0.000 0.295 271 Q C -1.938 174.004 176.000 -0.097 0.000 0.973 271 Q CA -1.150 54.559 55.803 -0.156 0.000 0.768 271 Q CB 1.920 30.614 28.738 -0.072 0.000 1.479 271 Q HN 0.758 nan 8.270 nan 0.000 0.419 272 L N 1.008 122.199 121.223 -0.053 0.000 2.375 272 L HA 0.620 4.960 4.340 0.001 0.000 0.271 272 L C 0.002 176.874 176.870 0.003 0.000 1.107 272 L CA -0.550 54.271 54.840 -0.032 0.000 0.806 272 L CB 1.130 43.170 42.059 -0.032 0.000 1.146 272 L HN 0.624 nan 8.230 nan 0.000 0.447 273 R N 2.225 122.721 120.500 -0.007 0.000 2.574 273 R HA 0.375 4.716 4.340 0.001 0.000 0.288 273 R C -1.005 175.261 176.300 -0.057 0.000 1.004 273 R CA -0.838 55.236 56.100 -0.044 0.000 0.895 273 R CB 1.683 31.906 30.300 -0.128 0.000 1.191 273 R HN 0.573 nan 8.270 nan 0.000 0.444 274 R N 5.862 126.325 120.500 -0.062 0.000 2.233 274 R HA 0.286 4.627 4.340 0.001 0.000 0.334 274 R C -2.021 174.229 176.300 -0.083 0.000 1.037 274 R CA -1.842 54.223 56.100 -0.059 0.000 0.920 274 R CB 1.069 31.339 30.300 -0.050 0.000 1.137 274 R HN 0.404 nan 8.270 nan 0.000 0.492 275 P HA -0.265 nan 4.420 nan 0.000 0.216 275 P C 1.202 178.448 177.300 -0.091 0.000 1.154 275 P CA 1.878 64.916 63.100 -0.103 0.000 0.865 275 P CB 0.201 31.844 31.700 -0.096 0.000 0.789 276 S N -0.090 115.563 115.700 -0.079 0.000 2.392 276 S HA -0.233 4.237 4.470 0.001 0.000 0.232 276 S C 1.196 175.744 174.600 -0.086 0.000 1.041 276 S CA 2.101 60.254 58.200 -0.079 0.000 1.026 276 S CB -1.243 61.911 63.200 -0.077 0.000 0.845 276 S HN 0.277 nan 8.310 nan 0.000 0.465 277 D N -1.211 119.137 120.400 -0.086 0.000 2.538 277 D HA 0.232 4.872 4.640 0.001 0.000 0.241 277 D C 0.466 176.719 176.300 -0.079 0.000 1.297 277 D CA -0.442 53.507 54.000 -0.085 0.000 0.804 277 D CB -0.475 40.270 40.800 -0.090 0.000 1.122 277 D HN 0.384 nan 8.370 nan 0.000 0.519 278 R N -0.496 119.951 120.500 -0.089 0.000 3.863 278 R HA -0.219 4.122 4.340 0.001 0.000 0.313 278 R C -0.250 176.005 176.300 -0.076 0.000 1.202 278 R CA 0.907 56.947 56.100 -0.101 0.000 0.852 278 R CB -1.985 28.255 30.300 -0.100 0.000 1.292 278 R HN 0.316 nan 8.270 nan 0.000 0.519 279 E N 0.985 121.148 120.200 -0.062 0.000 2.404 279 E HA 0.341 4.691 4.350 0.001 0.000 0.261 279 E C -0.164 176.417 176.600 -0.031 0.000 1.074 279 E CA 0.213 56.589 56.400 -0.041 0.000 0.917 279 E CB 0.587 30.263 29.700 -0.039 0.000 0.965 279 E HN 0.224 nan 8.360 nan 0.000 0.433 280 L N 2.061 123.278 121.223 -0.011 0.000 2.354 280 L HA 0.467 4.807 4.340 0.001 0.000 0.264 280 L C -0.126 176.746 176.870 0.003 0.000 1.008 280 L CA -1.129 53.715 54.840 0.007 0.000 0.819 280 L CB 2.065 44.148 42.059 0.039 0.000 1.339 280 L HN 0.656 nan 8.230 nan 0.000 0.420 281 S N -0.446 115.254 115.700 0.001 0.000 2.672 281 S HA 0.351 4.821 4.470 0.001 0.000 0.276 281 S C -0.311 174.286 174.600 -0.004 0.000 1.207 281 S CA -0.761 57.435 58.200 -0.005 0.000 1.002 281 S CB 1.822 65.015 63.200 -0.012 0.000 0.998 281 S HN 0.553 nan 8.310 nan 0.000 0.542 282 E N 2.300 122.497 120.200 -0.005 0.000 2.442 282 E HA 0.194 4.545 4.350 0.001 0.000 0.262 282 E C -2.058 174.534 176.600 -0.013 0.000 1.004 282 E CA -1.118 55.280 56.400 -0.004 0.000 0.928 282 E CB 0.223 29.922 29.700 -0.002 0.000 0.937 282 E HN 0.471 nan 8.360 nan 0.000 0.446 283 P HA 0.095 nan 4.420 nan 0.000 0.276 283 P C -0.945 176.339 177.300 -0.026 0.000 1.252 283 P CA -0.337 62.743 63.100 -0.033 0.000 0.802 283 P CB 0.794 32.476 31.700 -0.030 0.000 1.035 284 M N 0.799 120.376 119.600 -0.039 0.000 2.326 284 M HA 0.278 4.759 4.480 0.001 0.000 0.306 284 M C 0.035 176.339 176.300 0.006 0.000 1.054 284 M CA -0.760 54.533 55.300 -0.011 0.000 0.922 284 M CB 1.995 34.593 32.600 -0.004 0.000 1.632 284 M HN 0.347 nan 8.290 nan 0.000 0.436 285 E N 2.948 123.164 120.200 0.027 0.000 2.404 285 E HA 0.145 4.496 4.350 0.001 0.000 0.261 285 E C -1.960 174.706 176.600 0.110 0.000 1.074 285 E CA 0.096 56.525 56.400 0.050 0.000 0.917 285 E CB 0.821 30.531 29.700 0.017 0.000 0.965 285 E HN 0.610 nan 8.360 nan 0.000 0.433 286 F N 2.792 122.713 119.950 -0.049 0.000 2.617 286 F HA 0.173 4.701 4.527 0.001 0.000 0.325 286 F C -0.879 174.855 175.800 -0.109 0.000 1.179 286 F CA -0.750 57.203 58.000 -0.078 0.000 0.965 286 F CB 1.800 40.757 39.000 -0.070 0.000 1.232 286 F HN 0.350 nan 8.300 nan 0.000 0.461 287 Q N 4.798 124.236 119.800 -0.602 0.000 2.389 287 Q HA 0.281 4.621 4.340 0.001 0.000 0.244 287 Q C -1.589 174.168 176.000 -0.404 0.000 1.056 287 Q CA -0.048 55.528 55.803 -0.379 0.000 0.908 287 Q CB 0.207 28.768 28.738 -0.296 0.000 1.273 287 Q HN 0.556 nan 8.270 nan 0.000 0.471 288 Y N 3.298 123.506 120.300 -0.153 0.000 2.304 288 Y HA 0.479 5.030 4.550 0.001 0.000 0.327 288 Y C -0.038 175.790 175.900 -0.120 0.000 1.209 288 Y CA -0.089 57.958 58.100 -0.088 0.000 1.299 288 Y CB 0.689 39.011 38.460 -0.231 0.000 1.249 288 Y HN 0.478 nan 8.280 nan 0.000 0.519 289 L N 3.751 125.053 121.223 0.132 0.000 2.502 289 L HA 0.627 4.968 4.340 0.001 0.000 0.253 289 L C -2.555 174.352 176.870 0.062 0.000 1.070 289 L CA -2.432 52.437 54.840 0.050 0.000 0.871 289 L CB 2.085 44.148 42.059 0.007 0.000 1.487 289 L HN 0.319 nan 8.230 nan 0.000 0.408 290 P HA 0.234 nan 4.420 nan 0.000 0.297 290 P C -1.360 175.958 177.300 0.030 0.000 1.303 290 P CA -0.268 62.850 63.100 0.030 0.000 0.753 290 P CB 0.667 32.377 31.700 0.016 0.000 1.281 291 D N 0.000 120.414 120.400 0.024 0.000 6.856 291 D HA 0.000 4.641 4.640 0.001 0.000 0.175 291 D CA 0.000 54.013 54.000 0.022 0.000 0.868 291 D CB 0.000 40.813 40.800 0.022 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683