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 2obc_1_B DATA FIRST_RESID -4 DATA SEQUENCE TLYIQGQDEY YXARALKLAQ RGRFTTHPNP NVGCVIVKDG EIVGEGYHQR DATA SEQUENCE AGEPHAEVHA LRXAGEKAKG ATAYVTLEPC SXXXXXXXXX DALIAAGVAR DATA SEQUENCE VVASXQDPNX QVAGRGLYRL QQAGIDVSHG LXXSEAEQLN KGFLKRXRTG DATA SEQUENCE FPYIQLKLGA SLDGRTAXAS GESQWITSPQ ARRDVQLLRA QSHAILTSSA DATA SEQUENCE TVLADDPALT VRWSELDEQT QALYPQQNLR QPIRIVIDSQ NRVTPVHRIV DATA SEQUENCE QQPGETWFAR TQEDSREWPE TVRTLLIPEH KGHLDLVVLX XQLGKQQINS DATA SEQUENCE IWVEAGPTLA GALLQAGLVD ELIVYIAPKL LGSDARGLCT LPGLEKLADA DATA SEQUENCE PQFKFKEIRH VGPDVCLHLV GA 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 -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.751 174.700 0.085 0.000 1.109 -4 T CA 0.000 62.147 62.100 0.078 0.000 1.349 -4 T CB 0.000 68.905 68.868 0.061 0.000 0.612 -3 L N 0.525 121.806 121.223 0.096 0.000 2.240 -3 L HA 0.374 4.714 4.340 -0.000 0.000 0.211 -3 L C 2.356 179.305 176.870 0.132 0.000 1.106 -3 L CA 2.235 57.131 54.840 0.092 0.000 0.793 -3 L CB -2.063 40.043 42.059 0.078 0.000 0.927 -3 L HN 0.586 nan 8.230 nan 0.000 0.446 -2 Y N 1.031 121.349 120.300 0.030 0.000 2.165 -2 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 -2 Y C 2.627 178.562 175.900 0.058 0.000 1.155 -2 Y CA 2.565 60.686 58.100 0.035 0.000 1.164 -2 Y CB -0.416 38.062 38.460 0.029 0.000 0.978 -2 Y HN 0.335 nan 8.280 nan 0.000 0.513 -1 I N -0.100 120.422 120.570 -0.080 0.000 2.286 -1 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 -1 I C 2.267 178.366 176.117 -0.030 0.000 1.104 -1 I CA 2.599 63.822 61.300 -0.128 0.000 1.397 -1 I CB -2.082 35.905 38.000 -0.022 0.000 1.072 -1 I HN 0.473 nan 8.210 nan 0.000 0.417 0 Q N 0.522 120.331 119.800 0.015 0.000 2.230 0 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 0 Q C 2.520 178.541 176.000 0.035 0.000 0.963 0 Q CA 1.786 57.611 55.803 0.038 0.000 0.866 0 Q CB -1.464 27.298 28.738 0.039 0.000 0.931 0 Q HN 0.997 nan 8.270 nan 0.000 0.452 1 G N -0.662 108.150 108.800 0.020 0.000 2.492 1 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 1 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 1 G C 1.578 176.476 174.900 -0.003 0.000 1.147 1 G CA 0.869 45.980 45.100 0.019 0.000 0.809 1 G HN 0.515 nan 8.290 nan 0.000 0.533 2 Q N 0.588 120.357 119.800 -0.051 0.000 2.230 2 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 2 Q C 1.900 177.943 176.000 0.072 0.000 0.963 2 Q CA 1.040 56.810 55.803 -0.056 0.000 0.866 2 Q CB -0.067 28.566 28.738 -0.175 0.000 0.931 2 Q HN 0.307 nan 8.270 nan 0.000 0.452 3 D N 0.260 120.738 120.400 0.130 0.000 2.123 3 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 3 D C 1.292 177.628 176.300 0.060 0.000 0.992 3 D CA 1.252 55.395 54.000 0.238 0.000 0.833 3 D CB 0.008 40.980 40.800 0.286 0.000 0.954 3 D HN 0.438 nan 8.370 nan 0.000 0.455 4 E N -0.773 119.447 120.200 0.034 0.000 2.268 4 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 4 E C 1.715 178.272 176.600 -0.073 0.000 0.995 4 E CA 0.341 56.735 56.400 -0.011 0.000 0.836 4 E CB -0.072 29.630 29.700 0.002 0.000 0.763 4 E HN 0.420 nan 8.360 nan 0.000 0.491 5 Y N -0.038 120.116 120.300 -0.244 0.000 2.153 5 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 5 Y C 0.563 176.198 175.900 -0.441 0.000 1.127 5 Y CA 1.009 58.880 58.100 -0.381 0.000 1.131 5 Y CB 0.010 38.130 38.460 -0.568 0.000 0.995 5 Y HN -0.121 nan 8.280 nan 0.000 0.505 9 R N 0.911 121.246 120.500 -0.276 0.000 2.096 9 R HA 0.012 4.352 4.340 -0.000 0.000 0.235 9 R C 2.119 178.355 176.300 -0.107 0.000 1.127 9 R CA 2.144 58.111 56.100 -0.222 0.000 0.968 9 R CB -0.300 29.850 30.300 -0.251 0.000 0.861 9 R HN 0.570 nan 8.270 nan 0.000 0.440 10 A N 0.526 123.309 122.820 -0.061 0.000 1.930 10 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 10 A C 2.120 179.685 177.584 -0.031 0.000 1.175 10 A CA 1.030 53.065 52.037 -0.003 0.000 0.627 10 A CB -0.428 18.608 19.000 0.060 0.000 0.815 10 A HN 0.345 nan 8.150 nan 0.000 0.443 11 L N -0.689 120.500 121.223 -0.058 0.000 2.056 11 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 11 L C 2.582 179.387 176.870 -0.109 0.000 1.078 11 L CA 1.607 56.404 54.840 -0.073 0.000 0.749 11 L CB -0.393 41.623 42.059 -0.072 0.000 0.901 11 L HN 0.334 nan 8.230 nan 0.000 0.433 12 K N 0.056 120.382 120.400 -0.125 0.000 2.063 12 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 12 K C 2.086 178.567 176.600 -0.200 0.000 1.048 12 K CA 1.300 57.498 56.287 -0.149 0.000 0.928 12 K CB -0.233 32.182 32.500 -0.142 0.000 0.713 12 K HN 0.252 nan 8.250 nan 0.000 0.442 13 L N 0.230 121.342 121.223 -0.185 0.000 2.056 13 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 13 L C 2.574 179.193 176.870 -0.418 0.000 1.078 13 L CA 1.005 55.666 54.840 -0.299 0.000 0.749 13 L CB -0.554 41.468 42.059 -0.062 0.000 0.901 13 L HN 0.196 nan 8.230 nan 0.000 0.433 14 A N -0.496 122.217 122.820 -0.178 0.000 1.908 14 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 14 A C 2.212 179.669 177.584 -0.211 0.000 1.181 14 A CA 1.597 53.564 52.037 -0.117 0.000 0.627 14 A CB -0.550 18.412 19.000 -0.064 0.000 0.818 14 A HN 0.459 nan 8.150 nan 0.000 0.445 15 Q N -0.913 118.745 119.800 -0.236 0.000 2.248 15 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 15 Q C 2.173 177.978 176.000 -0.325 0.000 0.984 15 Q CA 1.304 56.951 55.803 -0.260 0.000 0.875 15 Q CB -0.166 28.443 28.738 -0.215 0.000 0.910 15 Q HN 0.605 nan 8.270 nan 0.000 0.433 16 R N -1.028 119.210 120.500 -0.438 0.000 2.237 16 R HA -0.072 4.268 4.340 -0.000 0.000 0.219 16 R C 1.802 177.965 176.300 -0.227 0.000 1.080 16 R CA 0.988 56.818 56.100 -0.449 0.000 0.995 16 R CB 0.013 29.811 30.300 -0.836 0.000 0.875 16 R HN 0.210 nan 8.270 nan 0.000 0.462 17 G N 0.677 109.377 108.800 -0.167 0.000 3.126 17 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.224 17 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.224 17 G C 1.192 175.979 174.900 -0.188 0.000 1.142 17 G CA -0.394 44.700 45.100 -0.010 0.000 0.759 17 G HN 0.293 nan 8.290 nan 0.000 0.550 18 R N -0.466 119.813 120.500 -0.368 0.000 2.185 18 R HA -0.109 4.231 4.340 -0.000 0.000 0.247 18 R C 1.496 177.510 176.300 -0.477 0.000 1.159 18 R CA 1.482 57.287 56.100 -0.492 0.000 0.988 18 R CB -0.679 29.245 30.300 -0.627 0.000 0.871 18 R HN 0.319 nan 8.270 nan 0.000 0.458 19 F N 1.495 121.283 119.950 -0.270 0.000 2.335 19 F HA 0.052 4.579 4.527 -0.000 0.000 0.296 19 F C 2.223 177.890 175.800 -0.222 0.000 1.091 19 F CA 1.412 59.198 58.000 -0.357 0.000 1.399 19 F CB -0.178 38.217 39.000 -1.010 0.000 1.067 19 F HN 0.135 nan 8.300 nan 0.000 0.520 20 T N -5.360 109.165 114.554 -0.049 0.000 3.023 20 T HA 0.052 4.402 4.350 -0.000 0.000 0.253 20 T C 1.638 176.323 174.700 -0.025 0.000 1.038 20 T CA 0.660 62.771 62.100 0.018 0.000 0.962 20 T CB -0.094 68.795 68.868 0.034 0.000 1.018 20 T HN 0.091 nan 8.240 nan 0.000 0.521 21 T N 1.267 115.755 114.554 -0.111 0.000 3.043 21 T HA 0.038 4.388 4.350 -0.000 0.000 0.263 21 T C 0.591 175.184 174.700 -0.177 0.000 1.094 21 T CA 0.013 62.013 62.100 -0.166 0.000 1.127 21 T CB -0.434 68.317 68.868 -0.195 0.000 0.905 21 T HN 0.512 nan 8.240 nan 0.000 0.490 22 H N 2.016 120.989 119.070 -0.162 0.000 2.972 22 H HA 0.061 4.617 4.556 -0.000 0.000 0.343 22 H C -1.587 173.639 175.328 -0.170 0.000 1.054 22 H CA -0.912 54.960 56.048 -0.295 0.000 1.412 22 H CB 0.719 29.952 29.762 -0.883 0.000 1.385 22 H HN 0.249 nan 8.280 nan 0.000 0.600 23 P HA -0.014 nan 4.420 nan 0.000 0.249 23 P C -0.008 177.419 177.300 0.212 0.000 1.229 23 P CA 0.090 63.361 63.100 0.286 0.000 0.788 23 P CB 0.338 32.295 31.700 0.427 0.000 1.072 24 N N 1.856 120.601 118.700 0.075 0.000 2.482 24 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 24 N C -2.171 173.161 175.510 -0.298 0.000 1.236 24 N CA -1.757 51.265 53.050 -0.047 0.000 0.938 24 N CB -0.181 38.389 38.487 0.138 0.000 1.128 24 N HN 0.162 nan 8.380 nan 0.000 0.448 25 P HA 0.151 nan 4.420 nan 0.000 0.277 25 P C -0.846 176.261 177.300 -0.322 0.000 1.271 25 P CA -0.456 62.206 63.100 -0.730 0.000 0.795 25 P CB 0.850 31.810 31.700 -1.234 0.000 1.101 26 N N -0.125 118.425 118.700 -0.250 0.000 2.419 26 N HA 0.303 5.043 4.740 -0.000 0.000 0.264 26 N C -0.729 174.730 175.510 -0.085 0.000 1.031 26 N CA -0.173 52.801 53.050 -0.126 0.000 0.951 26 N CB 0.973 39.369 38.487 -0.153 0.000 1.101 26 N HN 0.154 nan 8.380 nan 0.000 0.488 27 V N 0.363 120.277 119.914 0.001 0.000 2.709 27 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 27 V C 0.445 176.591 176.094 0.087 0.000 1.062 27 V CA -0.991 61.314 62.300 0.008 0.000 0.901 27 V CB 2.079 33.883 31.823 -0.031 0.000 1.003 27 V HN 0.698 nan 8.190 nan 0.000 0.425 28 G N 1.273 110.111 108.800 0.063 0.000 2.495 28 G HA2 0.589 4.549 3.960 -0.000 0.000 0.318 28 G HA3 0.589 4.549 3.960 -0.000 0.000 0.318 28 G C -1.264 173.696 174.900 0.100 0.000 1.257 28 G CA -0.523 44.635 45.100 0.097 0.000 0.962 28 G HN 0.868 nan 8.290 nan 0.000 0.483 29 C N 2.182 121.558 119.300 0.127 0.000 2.481 29 C HA 0.758 5.218 4.460 -0.000 0.000 0.324 29 C C -0.751 174.313 174.990 0.122 0.000 1.170 29 C CA -0.272 58.816 59.018 0.118 0.000 1.361 29 C CB 0.513 28.315 27.740 0.104 0.000 1.977 29 C HN 0.576 nan 8.230 nan 0.000 0.459 30 V N 7.505 127.503 119.914 0.139 0.000 2.525 30 V HA 0.506 4.626 4.120 -0.000 0.000 0.299 30 V C -0.336 175.842 176.094 0.139 0.000 1.034 30 V CA -0.262 62.116 62.300 0.131 0.000 0.863 30 V CB 1.714 33.614 31.823 0.128 0.000 0.999 30 V HN 0.767 nan 8.190 nan 0.000 0.423 31 I N 5.266 125.881 120.570 0.075 0.000 2.354 31 I HA 0.559 4.729 4.170 -0.000 0.000 0.292 31 I C -0.590 175.517 176.117 -0.016 0.000 0.989 31 I CA -0.749 60.574 61.300 0.038 0.000 1.188 31 I CB 1.897 39.911 38.000 0.023 0.000 1.342 31 I HN 0.272 nan 8.210 nan 0.000 0.457 32 V N 5.576 125.459 119.914 -0.052 0.000 2.555 32 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 32 V C -0.345 175.703 176.094 -0.077 0.000 1.038 32 V CA -0.768 61.445 62.300 -0.145 0.000 0.887 32 V CB 1.922 33.520 31.823 -0.375 0.000 0.991 32 V HN 0.574 nan 8.190 nan 0.000 0.434 33 K N 2.998 123.366 120.400 -0.054 0.000 2.541 33 K HA 0.415 4.735 4.320 -0.000 0.000 0.250 33 K C -0.644 175.957 176.600 0.001 0.000 0.950 33 K CA -0.595 55.680 56.287 -0.019 0.000 0.805 33 K CB 0.891 33.386 32.500 -0.008 0.000 1.166 33 K HN 0.814 nan 8.250 nan 0.000 0.430 34 D N 3.462 123.870 120.400 0.015 0.000 3.421 34 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 34 D C 0.817 177.149 176.300 0.055 0.000 1.267 34 D CA 1.525 55.550 54.000 0.041 0.000 0.702 34 D CB -1.213 39.613 40.800 0.044 0.000 0.925 34 D HN 0.952 nan 8.370 nan 0.000 0.424 35 G N 0.261 109.098 108.800 0.063 0.000 2.176 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 35 G C -0.051 174.915 174.900 0.110 0.000 0.986 35 G CA 0.092 45.254 45.100 0.104 0.000 0.643 35 G HN 1.012 nan 8.290 nan 0.000 0.522 36 E N -0.438 119.793 120.200 0.053 0.000 2.331 36 E HA 0.672 5.022 4.350 -0.000 0.000 0.275 36 E C -0.399 176.212 176.600 0.019 0.000 0.895 36 E CA -1.402 55.038 56.400 0.066 0.000 0.753 36 E CB 1.456 31.190 29.700 0.058 0.000 1.216 36 E HN 0.191 nan 8.360 nan 0.000 0.434 37 I N 3.885 124.495 120.570 0.067 0.000 2.406 37 I HA 0.003 4.173 4.170 -0.000 0.000 0.293 37 I C 1.202 177.343 176.117 0.040 0.000 1.101 37 I CA -0.254 61.072 61.300 0.044 0.000 1.334 37 I CB 0.905 38.973 38.000 0.113 0.000 1.421 37 I HN 0.655 nan 8.210 nan 0.000 0.513 38 V N 3.097 123.023 119.914 0.020 0.000 3.174 38 V HA 0.410 4.530 4.120 -0.000 0.000 0.254 38 V C 0.837 176.950 176.094 0.032 0.000 1.120 38 V CA 0.606 62.920 62.300 0.024 0.000 1.114 38 V CB -0.286 31.545 31.823 0.014 0.000 0.756 38 V HN 0.726 nan 8.190 nan 0.000 0.467 39 G N -0.571 108.252 108.800 0.038 0.000 2.753 39 G HA2 0.661 4.621 3.960 -0.000 0.000 0.297 39 G HA3 0.661 4.621 3.960 -0.000 0.000 0.297 39 G C -1.595 173.344 174.900 0.066 0.000 1.430 39 G CA -0.457 44.673 45.100 0.049 0.000 1.040 39 G HN 0.257 nan 8.290 nan 0.000 0.530 40 E N -0.531 119.714 120.200 0.075 0.000 2.343 40 E HA 0.761 5.111 4.350 -0.000 0.000 0.270 40 E C -0.229 176.432 176.600 0.103 0.000 0.895 40 E CA -0.855 55.601 56.400 0.095 0.000 0.767 40 E CB 2.866 32.624 29.700 0.096 0.000 1.248 40 E HN 0.934 nan 8.360 nan 0.000 0.440 41 G N 1.026 109.910 108.800 0.140 0.000 2.519 41 G HA2 0.476 4.436 3.960 -0.000 0.000 0.292 41 G HA3 0.476 4.436 3.960 -0.000 0.000 0.292 41 G C -2.055 172.979 174.900 0.224 0.000 1.507 41 G CA -0.680 44.493 45.100 0.121 0.000 0.806 41 G HN 0.464 nan 8.290 nan 0.000 0.523 42 Y N -1.484 118.851 120.300 0.058 0.000 2.655 42 Y HA 0.788 5.338 4.550 0.000 0.000 0.336 42 Y C -0.843 175.150 175.900 0.154 0.000 1.154 42 Y CA -1.604 56.544 58.100 0.081 0.000 1.055 42 Y CB 1.281 39.750 38.460 0.015 0.000 1.295 42 Y HN 0.703 nan 8.280 nan 0.000 0.465 43 H N 1.806 120.987 119.070 0.185 0.000 2.782 43 H HA 0.353 4.909 4.556 -0.000 0.000 0.285 43 H C 0.210 175.588 175.328 0.083 0.000 1.093 43 H CA 0.195 56.301 56.048 0.096 0.000 1.410 43 H CB 1.436 31.247 29.762 0.080 0.000 1.439 43 H HN 0.825 nan 8.280 nan 0.000 0.469 44 Q N 3.420 123.028 119.800 -0.319 0.000 2.107 44 Q HA 0.138 4.478 4.340 -0.000 0.000 0.195 44 Q C 0.464 176.292 176.000 -0.287 0.000 0.964 44 Q CA 0.630 56.303 55.803 -0.218 0.000 0.833 44 Q CB 0.720 29.339 28.738 -0.199 0.000 0.910 44 Q HN 0.493 nan 8.270 nan 0.000 0.465 45 R N -1.689 118.539 120.500 -0.454 0.000 2.855 45 R HA 0.500 4.840 4.340 -0.000 0.000 0.266 45 R C -0.059 176.059 176.300 -0.303 0.000 1.034 45 R CA 0.169 56.102 56.100 -0.278 0.000 0.944 45 R CB 0.926 31.155 30.300 -0.118 0.000 1.219 45 R HN 0.083 nan 8.270 nan 0.000 0.474 46 A N 0.581 123.372 122.820 -0.049 0.000 1.933 46 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 46 A C 1.700 179.328 177.584 0.074 0.000 1.175 46 A CA 1.857 53.954 52.037 0.100 0.000 0.628 46 A CB -0.898 18.166 19.000 0.106 0.000 0.814 46 A HN 0.813 nan 8.150 nan 0.000 0.444 47 G N -0.740 108.068 108.800 0.014 0.000 2.430 47 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 47 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 47 G C 0.589 175.468 174.900 -0.035 0.000 1.146 47 G CA 0.340 45.439 45.100 -0.002 0.000 0.793 47 G HN 0.452 nan 8.290 nan 0.000 0.537 48 E N 1.029 121.193 120.200 -0.059 0.000 2.425 48 E HA 0.269 4.619 4.350 -0.000 0.000 0.258 48 E C -1.987 174.566 176.600 -0.078 0.000 1.151 48 E CA -1.675 54.681 56.400 -0.073 0.000 0.958 48 E CB 0.183 29.824 29.700 -0.099 0.000 0.968 48 E HN 0.067 nan 8.360 nan 0.000 0.451 49 P HA -0.011 nan 4.420 nan 0.000 0.268 49 P C -0.679 176.575 177.300 -0.077 0.000 1.208 49 P CA 0.434 63.371 63.100 -0.271 0.000 0.777 49 P CB 0.320 31.657 31.700 -0.606 0.000 0.875 50 H N 0.035 119.116 119.070 0.018 0.000 2.671 50 H HA 0.208 4.764 4.556 -0.000 0.000 0.372 50 H C 1.553 176.935 175.328 0.090 0.000 1.227 50 H CA 0.064 56.138 56.048 0.043 0.000 1.426 50 H CB 0.473 30.176 29.762 -0.098 0.000 1.480 50 H HN 0.451 nan 8.280 nan 0.000 0.611 51 A N 1.983 124.969 122.820 0.277 0.000 1.917 51 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 51 A C 1.975 179.657 177.584 0.164 0.000 1.182 51 A CA 2.139 54.315 52.037 0.230 0.000 0.633 51 A CB -0.484 18.629 19.000 0.189 0.000 0.819 51 A HN 0.848 nan 8.150 nan 0.000 0.448 52 E N -0.460 119.805 120.200 0.108 0.000 2.072 52 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 52 E C 1.922 178.555 176.600 0.055 0.000 0.985 52 E CA 1.079 57.520 56.400 0.067 0.000 0.801 52 E CB -0.496 29.221 29.700 0.029 0.000 0.750 52 E HN 0.320 nan 8.360 nan 0.000 0.452 53 V N 0.969 120.903 119.914 0.035 0.000 2.287 53 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 53 V C 1.929 177.999 176.094 -0.041 0.000 1.053 53 V CA 2.344 64.623 62.300 -0.035 0.000 1.027 53 V CB -0.645 31.111 31.823 -0.111 0.000 0.646 53 V HN 0.353 nan 8.190 nan 0.000 0.447 54 H N -0.208 118.871 119.070 0.015 0.000 2.267 54 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 54 H C 2.305 177.635 175.328 0.004 0.000 1.080 54 H CA 1.785 57.827 56.048 -0.010 0.000 1.278 54 H CB -0.311 29.422 29.762 -0.049 0.000 1.365 54 H HN 0.452 nan 8.280 nan 0.000 0.489 55 A N 0.797 123.708 122.820 0.152 0.000 1.908 55 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 55 A C 2.184 179.807 177.584 0.064 0.000 1.181 55 A CA 1.347 53.443 52.037 0.097 0.000 0.627 55 A CB -0.575 18.480 19.000 0.091 0.000 0.818 55 A HN 0.214 nan 8.150 nan 0.000 0.445 56 L N -0.302 120.950 121.223 0.049 0.000 1.989 56 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 56 L C 1.738 178.624 176.870 0.026 0.000 1.071 56 L CA 1.373 56.230 54.840 0.028 0.000 0.749 56 L CB -1.435 40.632 42.059 0.014 0.000 0.890 56 L HN 0.394 nan 8.230 nan 0.000 0.431 60 G N 0.495 109.304 108.800 0.016 0.000 2.611 60 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.301 60 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.301 60 G C 0.635 175.539 174.900 0.007 0.000 1.233 60 G CA 0.746 45.853 45.100 0.011 0.000 0.993 60 G HN 0.556 nan 8.290 nan 0.000 0.553 61 E N 0.729 120.933 120.200 0.006 0.000 2.268 61 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 61 E C 2.426 179.029 176.600 0.004 0.000 0.995 61 E CA 1.177 57.579 56.400 0.004 0.000 0.836 61 E CB -0.152 29.550 29.700 0.004 0.000 0.763 61 E HN 0.628 nan 8.360 nan 0.000 0.491 62 K N 0.570 120.974 120.400 0.006 0.000 2.442 62 K HA 0.014 4.334 4.320 -0.000 0.000 0.198 62 K C 1.933 178.534 176.600 0.001 0.000 1.042 62 K CA 0.588 56.878 56.287 0.005 0.000 0.958 62 K CB 0.040 32.545 32.500 0.009 0.000 0.766 62 K HN 0.025 nan 8.250 nan 0.000 0.474 63 A N 1.733 124.553 122.820 0.001 0.000 1.933 63 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 63 A C 1.742 179.320 177.584 -0.010 0.000 1.175 63 A CA 1.218 53.252 52.037 -0.004 0.000 0.628 63 A CB -0.167 18.832 19.000 -0.001 0.000 0.814 63 A HN 0.075 nan 8.150 nan 0.000 0.444 64 K N -0.532 119.864 120.400 -0.007 0.000 1.998 64 K HA -0.245 4.075 4.320 -0.000 0.000 0.228 64 K C 2.061 178.653 176.600 -0.012 0.000 1.053 64 K CA 1.744 58.025 56.287 -0.009 0.000 0.988 64 K CB -1.374 31.123 32.500 -0.005 0.000 0.735 64 K HN 0.451 nan 8.250 nan 0.000 0.448 65 G N 0.386 109.181 108.800 -0.009 0.000 2.908 65 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 65 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 65 G C 1.021 175.910 174.900 -0.019 0.000 1.311 65 G CA 2.338 47.432 45.100 -0.010 0.000 0.787 65 G HN 0.660 nan 8.290 nan 0.000 0.700 66 A N -2.251 120.554 122.820 -0.025 0.000 3.907 66 A HA 0.700 5.020 4.320 -0.000 0.000 0.166 66 A C 0.345 177.889 177.584 -0.066 0.000 0.948 66 A CA 0.536 52.548 52.037 -0.041 0.000 1.077 66 A CB -0.209 18.773 19.000 -0.031 0.000 1.553 66 A HN 0.439 nan 8.150 nan 0.000 0.740 67 T N 1.620 116.119 114.554 -0.093 0.000 2.851 67 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 67 T C -0.041 174.552 174.700 -0.179 0.000 0.977 67 T CA 0.633 62.619 62.100 -0.190 0.000 1.126 67 T CB 0.800 69.499 68.868 -0.281 0.000 0.916 67 T HN 1.055 nan 8.240 nan 0.000 0.529 68 A N 3.769 126.456 122.820 -0.221 0.000 2.316 68 A HA 0.544 4.864 4.320 -0.000 0.000 0.324 68 A C -0.851 176.637 177.584 -0.161 0.000 1.375 68 A CA -0.702 51.266 52.037 -0.116 0.000 0.882 68 A CB -0.045 18.916 19.000 -0.065 0.000 1.152 68 A HN 0.829 nan 8.150 nan 0.000 0.512 69 Y N 2.146 122.438 120.300 -0.014 0.000 2.436 69 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 69 Y C 0.788 176.698 175.900 0.017 0.000 1.008 69 Y CA 0.064 58.172 58.100 0.012 0.000 1.241 69 Y CB 0.885 39.370 38.460 0.041 0.000 1.153 69 Y HN 0.584 nan 8.280 nan 0.000 0.521 70 V N -0.210 119.775 119.914 0.119 0.000 3.019 70 V HA 0.528 4.648 4.120 -0.000 0.000 0.317 70 V C 0.299 176.437 176.094 0.072 0.000 1.094 70 V CA -0.682 61.664 62.300 0.078 0.000 1.000 70 V CB 1.783 33.623 31.823 0.028 0.000 1.060 70 V HN 0.668 nan 8.190 nan 0.000 0.443 71 T N 1.095 115.675 114.554 0.044 0.000 3.039 71 T HA 0.368 4.718 4.350 -0.000 0.000 0.250 71 T C -0.120 174.590 174.700 0.017 0.000 1.052 71 T CA 0.893 63.010 62.100 0.028 0.000 1.125 71 T CB -0.063 68.811 68.868 0.010 0.000 0.908 71 T HN 0.521 nan 8.240 nan 0.000 0.473 72 L N 1.722 122.946 121.223 0.002 0.000 2.505 72 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 72 L C -0.424 176.434 176.870 -0.020 0.000 0.954 72 L CA -0.609 54.229 54.840 -0.004 0.000 0.852 72 L CB 0.922 42.963 42.059 -0.030 0.000 1.282 72 L HN 0.155 nan 8.230 nan 0.000 0.403 73 E N 4.736 124.933 120.200 -0.005 0.000 2.760 73 E HA 0.250 4.600 4.350 -0.000 0.000 0.268 73 E C -2.510 174.056 176.600 -0.058 0.000 0.935 73 E CA -0.109 56.276 56.400 -0.024 0.000 0.960 73 E CB -1.230 28.459 29.700 -0.018 0.000 0.931 73 E HN 0.566 nan 8.360 nan 0.000 0.483 74 P HA 0.602 nan 4.420 nan 0.000 0.306 74 P C 0.099 177.339 177.300 -0.100 0.000 1.309 74 P CA 0.091 63.128 63.100 -0.105 0.000 0.759 74 P CB 0.442 32.093 31.700 -0.081 0.000 1.314 75 C N -4.221 115.009 119.300 -0.116 0.000 0.168 75 C HA -0.139 4.321 4.460 -0.000 0.000 0.017 75 C C 0.983 175.931 174.990 -0.070 0.000 0.171 75 C CA -0.127 58.844 59.018 -0.077 0.000 0.499 75 C CB -2.754 24.957 27.740 -0.049 0.000 3.212 75 C HN 0.942 nan 8.230 nan 0.000 1.118 87 A N 0.974 123.789 122.820 -0.008 0.000 1.873 87 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 87 A C 2.295 179.873 177.584 -0.009 0.000 1.186 87 A CA 1.609 53.642 52.037 -0.006 0.000 0.616 87 A CB -0.828 18.171 19.000 -0.002 0.000 0.823 87 A HN 0.204 nan 8.150 nan 0.000 0.442 88 L N -0.045 121.170 121.223 -0.014 0.000 2.265 88 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 88 L C 2.134 178.993 176.870 -0.019 0.000 1.117 88 L CA 0.935 55.765 54.840 -0.018 0.000 0.782 88 L CB -0.656 41.389 42.059 -0.024 0.000 0.914 88 L HN 0.378 nan 8.230 nan 0.000 0.441 89 I N -0.250 120.310 120.570 -0.018 0.000 2.141 89 I HA -0.236 3.934 4.170 -0.000 0.000 0.236 89 I C 2.732 178.841 176.117 -0.013 0.000 1.071 89 I CA 1.233 62.523 61.300 -0.017 0.000 1.345 89 I CB -0.690 37.300 38.000 -0.016 0.000 1.066 89 I HN 0.203 nan 8.210 nan 0.000 0.406 90 A N 0.857 123.670 122.820 -0.011 0.000 1.933 90 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 90 A C 2.536 180.115 177.584 -0.008 0.000 1.175 90 A CA 1.813 53.845 52.037 -0.008 0.000 0.628 90 A CB -0.932 18.064 19.000 -0.007 0.000 0.814 90 A HN 0.455 nan 8.150 nan 0.000 0.444 91 A N -1.532 121.283 122.820 -0.008 0.000 1.948 91 A HA 0.237 4.557 4.320 -0.000 0.000 0.220 91 A C 2.113 179.691 177.584 -0.009 0.000 1.177 91 A CA 2.010 54.043 52.037 -0.007 0.000 0.636 91 A CB -1.100 17.896 19.000 -0.007 0.000 0.815 91 A HN 2.074 nan 8.150 nan 0.000 0.449 92 G N -1.656 107.137 108.800 -0.012 0.000 2.141 92 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.195 92 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.195 92 G C 0.284 175.174 174.900 -0.018 0.000 1.012 92 G CA 0.438 45.530 45.100 -0.013 0.000 0.696 92 G HN 1.826 nan 8.290 nan 0.000 0.508 93 V N -1.400 118.500 119.914 -0.023 0.000 2.637 93 V HA 0.789 4.909 4.120 -0.000 0.000 0.296 93 V C 0.691 176.764 176.094 -0.035 0.000 1.046 93 V CA -0.030 62.251 62.300 -0.032 0.000 1.066 93 V CB 1.296 33.094 31.823 -0.041 0.000 0.968 93 V HN 1.827 nan 8.190 nan 0.000 0.483 94 A N 5.228 128.026 122.820 -0.038 0.000 2.301 94 A HA 0.802 5.122 4.320 -0.000 0.000 0.312 94 A C 0.395 177.942 177.584 -0.062 0.000 1.182 94 A CA -0.471 51.542 52.037 -0.041 0.000 0.826 94 A CB 0.364 19.346 19.000 -0.031 0.000 1.134 94 A HN 1.689 nan 8.150 nan 0.000 0.501 95 R N -0.458 120.001 120.500 -0.068 0.000 1.282 95 R HA -0.052 4.288 4.340 -0.000 0.000 0.415 95 R C -1.370 174.849 176.300 -0.136 0.000 1.333 95 R CA 0.754 56.794 56.100 -0.100 0.000 1.160 95 R CB -1.271 28.961 30.300 -0.114 0.000 3.395 95 R HN 1.900 nan 8.270 nan 0.000 0.494 96 V N 5.634 125.470 119.914 -0.131 0.000 2.525 96 V HA 0.707 4.827 4.120 -0.000 0.000 0.299 96 V C -0.867 175.140 176.094 -0.146 0.000 1.034 96 V CA -0.467 61.743 62.300 -0.149 0.000 0.863 96 V CB 2.208 33.977 31.823 -0.091 0.000 0.999 96 V HN 0.499 nan 8.190 nan 0.000 0.423 97 V N 7.091 126.874 119.914 -0.218 0.000 2.333 97 V HA 0.786 4.906 4.120 -0.000 0.000 0.274 97 V C 0.737 176.818 176.094 -0.022 0.000 1.028 97 V CA 0.203 62.427 62.300 -0.127 0.000 0.851 97 V CB 1.086 32.792 31.823 -0.195 0.000 1.000 97 V HN 1.192 nan 8.190 nan 0.000 0.456 98 A N 3.987 126.823 122.820 0.028 0.000 2.305 98 A HA 0.739 5.059 4.320 -0.000 0.000 0.322 98 A C 0.369 178.005 177.584 0.086 0.000 1.187 98 A CA -0.253 51.817 52.037 0.056 0.000 0.825 98 A CB 1.365 20.394 19.000 0.048 0.000 1.164 98 A HN 0.755 nan 8.150 nan 0.000 0.498 102 D N -1.584 118.857 120.400 0.068 0.000 9.668 102 D HA -0.080 4.560 4.640 -0.000 0.000 0.272 102 D C -1.775 174.561 176.300 0.060 0.000 2.707 102 D CA 0.644 54.684 54.000 0.067 0.000 2.597 102 D CB -0.322 40.502 40.800 0.041 0.000 1.005 102 D HN 0.204 nan 8.370 nan 0.000 0.719 103 P HA -0.122 nan 4.420 nan 0.000 0.210 103 P C 0.471 177.777 177.300 0.010 0.000 1.191 103 P CA 1.174 64.291 63.100 0.027 0.000 0.917 103 P CB -0.371 31.324 31.700 -0.008 0.000 0.778 107 V N 1.438 121.353 119.914 0.002 0.000 2.275 107 V HA 0.025 4.145 4.120 -0.000 0.000 0.215 107 V C 1.267 177.361 176.094 -0.001 0.000 1.008 107 V CA 1.820 64.120 62.300 0.000 0.000 1.036 107 V CB -0.737 31.087 31.823 0.001 0.000 0.663 107 V HN 0.313 nan 8.190 nan 0.000 0.468 108 A N 0.718 123.538 122.820 0.000 0.000 2.981 108 A HA 0.530 4.850 4.320 -0.000 0.000 0.280 108 A C 0.640 178.224 177.584 -0.001 0.000 1.743 108 A CA 0.627 52.663 52.037 -0.001 0.000 1.430 108 A CB -1.168 17.833 19.000 0.001 0.000 1.085 108 A HN 0.871 nan 8.150 nan 0.000 0.597 109 G N 0.929 109.727 108.800 -0.004 0.000 4.632 109 G HA2 0.425 4.385 3.960 -0.000 0.000 0.244 109 G HA3 0.425 4.385 3.960 -0.000 0.000 0.244 109 G C 0.328 175.218 174.900 -0.016 0.000 1.070 109 G CA -0.361 44.737 45.100 -0.004 0.000 0.791 109 G HN 0.355 nan 8.290 nan 0.000 0.544 110 R N 0.076 120.561 120.500 -0.025 0.000 2.539 110 R HA 0.136 4.476 4.340 -0.000 0.000 0.342 110 R C 1.744 178.015 176.300 -0.048 0.000 0.941 110 R CA 0.235 56.310 56.100 -0.041 0.000 1.146 110 R CB 0.755 31.033 30.300 -0.035 0.000 1.541 110 R HN 0.348 nan 8.270 nan 0.000 0.525 111 G N 1.551 110.328 108.800 -0.039 0.000 3.079 111 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.205 111 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.205 111 G C 1.166 176.036 174.900 -0.050 0.000 1.203 111 G CA 0.099 45.175 45.100 -0.040 0.000 0.929 111 G HN 0.184 nan 8.290 nan 0.000 0.498 112 L N -0.759 120.425 121.223 -0.065 0.000 2.131 112 L HA 0.069 4.409 4.340 -0.000 0.000 0.206 112 L C 2.979 179.804 176.870 -0.074 0.000 1.087 112 L CA 1.474 56.267 54.840 -0.078 0.000 0.767 112 L CB -0.111 41.875 42.059 -0.122 0.000 0.917 112 L HN 0.448 nan 8.230 nan 0.000 0.441 113 Y N -0.940 119.316 120.300 -0.073 0.000 2.373 113 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 113 Y C 2.558 178.432 175.900 -0.044 0.000 1.129 113 Y CA 1.365 59.430 58.100 -0.059 0.000 1.226 113 Y CB -0.648 37.778 38.460 -0.056 0.000 1.000 113 Y HN 0.165 nan 8.280 nan 0.000 0.549 114 R N 0.609 121.085 120.500 -0.041 0.000 2.170 114 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 114 R C 1.932 178.213 176.300 -0.031 0.000 1.145 114 R CA 1.630 57.710 56.100 -0.032 0.000 0.984 114 R CB -0.648 29.634 30.300 -0.031 0.000 0.869 114 R HN 0.701 nan 8.270 nan 0.000 0.455 115 L N -0.562 120.639 121.223 -0.036 0.000 2.162 115 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 115 L C 2.614 179.464 176.870 -0.032 0.000 1.086 115 L CA 0.829 55.648 54.840 -0.034 0.000 0.778 115 L CB -0.434 41.601 42.059 -0.039 0.000 0.928 115 L HN 0.142 nan 8.230 nan 0.000 0.446 116 Q N 0.074 119.853 119.800 -0.035 0.000 2.364 116 Q HA -0.250 4.090 4.340 -0.000 0.000 0.207 116 Q C 2.126 178.111 176.000 -0.025 0.000 0.970 116 Q CA 0.967 56.752 55.803 -0.030 0.000 0.888 116 Q CB 0.152 28.871 28.738 -0.033 0.000 0.951 116 Q HN 0.370 nan 8.270 nan 0.000 0.469 117 Q N -0.166 119.619 119.800 -0.024 0.000 2.181 117 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 117 Q C 0.635 176.624 176.000 -0.017 0.000 0.980 117 Q CA 1.607 57.398 55.803 -0.020 0.000 0.862 117 Q CB -0.027 28.699 28.738 -0.020 0.000 0.905 117 Q HN 0.389 nan 8.270 nan 0.000 0.429 118 A N -1.121 121.687 122.820 -0.019 0.000 2.833 118 A HA 0.527 4.847 4.320 -0.000 0.000 0.293 118 A C 0.860 178.434 177.584 -0.018 0.000 1.338 118 A CA 0.209 52.236 52.037 -0.017 0.000 0.959 118 A CB -0.795 18.195 19.000 -0.017 0.000 1.094 118 A HN 0.412 nan 8.150 nan 0.000 0.569 119 G N 0.043 108.833 108.800 -0.018 0.000 2.249 119 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 119 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 119 G C 0.065 174.952 174.900 -0.021 0.000 1.036 119 G CA 0.566 45.656 45.100 -0.018 0.000 0.824 119 G HN 0.590 nan 8.290 nan 0.000 0.504 120 I N 0.181 120.735 120.570 -0.026 0.000 2.395 120 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 120 I C 0.454 176.551 176.117 -0.034 0.000 1.023 120 I CA -0.568 60.713 61.300 -0.033 0.000 1.350 120 I CB 1.139 39.116 38.000 -0.038 0.000 1.409 120 I HN 0.005 nan 8.210 nan 0.000 0.507 121 D N 6.859 127.237 120.400 -0.037 0.000 2.600 121 D HA 0.126 4.766 4.640 -0.000 0.000 0.226 121 D C 0.123 176.397 176.300 -0.043 0.000 1.119 121 D CA -0.230 53.749 54.000 -0.035 0.000 1.051 121 D CB -0.090 40.691 40.800 -0.033 0.000 1.106 121 D HN 0.274 nan 8.370 nan 0.000 0.491 122 V N 0.537 120.428 119.914 -0.038 0.000 3.441 122 V HA 0.692 4.812 4.120 -0.000 0.000 0.300 122 V C 0.207 176.292 176.094 -0.014 0.000 1.091 122 V CA -0.461 61.815 62.300 -0.039 0.000 1.099 122 V CB 1.282 33.078 31.823 -0.046 0.000 1.138 122 V HN 0.444 nan 8.190 nan 0.000 0.471 123 S N 0.584 116.291 115.700 0.011 0.000 2.709 123 S HA 0.412 4.882 4.470 -0.000 0.000 0.305 123 S C -1.182 173.504 174.600 0.143 0.000 0.974 123 S CA -0.295 57.947 58.200 0.071 0.000 0.837 123 S CB 0.685 63.902 63.200 0.028 0.000 1.032 123 S HN 2.150 nan 8.310 nan 0.000 0.461 124 H N 1.441 120.507 119.070 -0.008 0.000 2.949 124 H HA 0.798 5.354 4.556 0.000 0.000 0.356 124 H C 0.706 176.039 175.328 0.009 0.000 1.212 124 H CA -0.127 55.921 56.048 0.000 0.000 1.136 124 H CB 1.126 30.887 29.762 -0.002 0.000 1.869 124 H HN 1.946 nan 8.280 nan 0.000 0.556 125 G N -0.094 108.591 108.800 -0.191 0.000 2.195 125 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 125 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 125 G C 0.182 175.028 174.900 -0.089 0.000 0.990 125 G CA 0.096 45.050 45.100 -0.244 0.000 0.639 125 G HN 0.689 nan 8.290 nan 0.000 0.514 130 E N 2.073 122.263 120.200 -0.017 0.000 2.072 130 E HA 0.257 4.607 4.350 -0.000 0.000 0.191 130 E C 2.156 178.739 176.600 -0.028 0.000 0.985 130 E CA 1.380 57.764 56.400 -0.026 0.000 0.801 130 E CB -0.255 29.425 29.700 -0.033 0.000 0.750 130 E HN 0.588 nan 8.360 nan 0.000 0.452 131 A N 0.580 123.389 122.820 -0.018 0.000 1.969 131 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 131 A C 2.045 179.625 177.584 -0.006 0.000 1.169 131 A CA 1.557 53.585 52.037 -0.014 0.000 0.635 131 A CB -0.351 18.649 19.000 -0.000 0.000 0.810 131 A HN 0.164 nan 8.150 nan 0.000 0.445 132 E N -0.318 119.883 120.200 0.002 0.000 2.031 132 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 132 E C 2.151 178.747 176.600 -0.006 0.000 0.994 132 E CA 1.672 58.079 56.400 0.012 0.000 0.800 132 E CB -0.248 29.462 29.700 0.017 0.000 0.752 132 E HN 0.668 nan 8.360 nan 0.000 0.447 133 Q N -0.374 119.415 119.800 -0.018 0.000 2.297 133 Q HA -0.156 4.184 4.340 -0.000 0.000 0.208 133 Q C 1.980 177.942 176.000 -0.063 0.000 0.981 133 Q CA 1.038 56.818 55.803 -0.038 0.000 0.876 133 Q CB -0.157 28.563 28.738 -0.031 0.000 0.921 133 Q HN 0.326 nan 8.270 nan 0.000 0.446 134 L N 0.184 121.372 121.223 -0.059 0.000 2.201 134 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 134 L C 0.237 177.056 176.870 -0.085 0.000 1.105 134 L CA 1.395 56.187 54.840 -0.081 0.000 0.775 134 L CB 0.221 42.234 42.059 -0.075 0.000 0.913 134 L HN 0.163 nan 8.230 nan 0.000 0.440 135 N N -1.087 117.586 118.700 -0.045 0.000 2.536 135 N HA 0.081 4.821 4.740 -0.000 0.000 0.286 135 N C 0.687 176.214 175.510 0.028 0.000 1.577 135 N CA -0.051 53.001 53.050 0.003 0.000 0.883 135 N CB 0.525 39.050 38.487 0.064 0.000 1.390 135 N HN 0.223 nan 8.380 nan 0.000 0.491 136 K N 0.478 120.821 120.400 -0.095 0.000 2.049 136 K HA -0.206 4.114 4.320 -0.000 0.000 0.219 136 K C 1.861 178.381 176.600 -0.135 0.000 1.056 136 K CA 2.094 58.253 56.287 -0.215 0.000 0.946 136 K CB -0.280 31.849 32.500 -0.619 0.000 0.723 136 K HN 0.260 nan 8.250 nan 0.000 0.453 137 G N 1.170 109.896 108.800 -0.124 0.000 2.587 137 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 137 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 137 G C 1.369 176.404 174.900 0.225 0.000 1.240 137 G CA 1.038 46.218 45.100 0.132 0.000 0.794 137 G HN 0.318 nan 8.290 nan 0.000 0.580 138 F N 1.367 121.377 119.950 0.100 0.000 2.063 138 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 138 F C 2.572 178.419 175.800 0.078 0.000 1.109 138 F CA 1.818 59.875 58.000 0.095 0.000 1.212 138 F CB -0.379 38.648 39.000 0.046 0.000 0.973 138 F HN 0.068 nan 8.300 nan 0.000 0.480 139 L N 0.266 121.564 121.223 0.125 0.000 2.079 139 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 139 L C 2.628 179.485 176.870 -0.022 0.000 1.081 139 L CA 1.868 56.712 54.840 0.006 0.000 0.752 139 L CB -0.800 41.324 42.059 0.108 0.000 0.896 139 L HN 0.190 nan 8.230 nan 0.000 0.433 140 K N 0.525 120.963 120.400 0.064 0.000 2.097 140 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 140 K C 1.491 178.134 176.600 0.071 0.000 1.050 140 K CA 0.448 56.801 56.287 0.110 0.000 0.938 140 K CB 0.127 32.775 32.500 0.247 0.000 0.718 140 K HN 0.135 nan 8.250 nan 0.000 0.442 144 T N -1.843 112.744 114.554 0.056 0.000 2.849 144 T HA 0.400 4.750 4.350 -0.000 0.000 0.276 144 T C 1.312 176.097 174.700 0.142 0.000 0.971 144 T CA 0.025 62.197 62.100 0.120 0.000 0.949 144 T CB 1.626 70.588 68.868 0.156 0.000 1.093 144 T HN 0.285 nan 8.240 nan 0.000 0.545 145 G N -0.786 108.158 108.800 0.240 0.000 2.650 145 G HA2 0.203 4.163 3.960 -0.000 0.000 0.214 145 G HA3 0.203 4.163 3.960 -0.000 0.000 0.214 145 G C -0.044 174.814 174.900 -0.069 0.000 1.136 145 G CA -0.133 44.986 45.100 0.032 0.000 0.789 145 G HN 0.545 nan 8.290 nan 0.000 0.536 146 F N 0.668 120.621 119.950 0.006 0.000 2.422 146 F HA 0.474 5.001 4.527 0.000 0.000 0.333 146 F C -1.948 173.879 175.800 0.045 0.000 1.095 146 F CA -2.845 55.165 58.000 0.017 0.000 1.038 146 F CB 1.821 40.824 39.000 0.004 0.000 1.156 146 F HN -0.193 nan 8.300 nan 0.000 0.483 147 P HA -0.021 nan 4.420 nan 0.000 0.271 147 P C -1.346 176.104 177.300 0.249 0.000 1.244 147 P CA -0.096 63.120 63.100 0.194 0.000 0.793 147 P CB 0.381 32.158 31.700 0.128 0.000 0.984 148 Y N 0.787 121.166 120.300 0.131 0.000 2.326 148 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 148 Y C -0.519 175.447 175.900 0.110 0.000 1.023 148 Y CA -0.370 57.803 58.100 0.122 0.000 1.143 148 Y CB 0.335 38.875 38.460 0.133 0.000 1.183 148 Y HN 0.108 nan 8.280 nan 0.000 0.485 149 I N 5.715 126.211 120.570 -0.124 0.000 2.362 149 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 149 I C -0.819 175.241 176.117 -0.094 0.000 0.994 149 I CA -0.304 60.970 61.300 -0.044 0.000 1.158 149 I CB 1.764 39.731 38.000 -0.054 0.000 1.315 149 I HN 0.525 nan 8.210 nan 0.000 0.451 150 Q N 5.615 125.412 119.800 -0.004 0.000 2.347 150 Q HA 0.482 4.822 4.340 -0.000 0.000 0.262 150 Q C -1.135 174.642 176.000 -0.372 0.000 0.980 150 Q CA -1.009 54.734 55.803 -0.100 0.000 0.867 150 Q CB 2.431 31.232 28.738 0.106 0.000 1.242 150 Q HN 0.418 nan 8.270 nan 0.000 0.453 151 L N 4.099 125.112 121.223 -0.351 0.000 2.265 151 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 151 L C -0.668 175.912 176.870 -0.484 0.000 1.058 151 L CA -0.263 54.344 54.840 -0.389 0.000 0.809 151 L CB 0.615 42.513 42.059 -0.268 0.000 1.179 151 L HN 0.366 nan 8.230 nan 0.000 0.429 152 K N 4.819 124.869 120.400 -0.583 0.000 2.185 152 K HA 0.681 5.001 4.320 -0.000 0.000 0.269 152 K C -1.651 174.842 176.600 -0.180 0.000 0.987 152 K CA -0.252 55.793 56.287 -0.403 0.000 0.865 152 K CB 1.291 33.543 32.500 -0.415 0.000 1.090 152 K HN 0.503 nan 8.250 nan 0.000 0.450 153 L N 2.675 123.847 121.223 -0.085 0.000 2.362 153 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 153 L C -0.215 176.694 176.870 0.065 0.000 1.002 153 L CA -0.158 54.668 54.840 -0.024 0.000 0.818 153 L CB 2.378 44.400 42.059 -0.062 0.000 1.298 153 L HN 0.926 nan 8.230 nan 0.000 0.420 154 G N 1.943 110.788 108.800 0.075 0.000 2.605 154 G HA2 0.750 4.710 3.960 -0.000 0.000 0.304 154 G HA3 0.750 4.710 3.960 -0.000 0.000 0.304 154 G C -1.179 173.808 174.900 0.144 0.000 1.333 154 G CA 0.010 45.137 45.100 0.046 0.000 0.973 154 G HN 0.823 nan 8.290 nan 0.000 0.507 155 A N 1.978 124.871 122.820 0.122 0.000 2.437 155 A HA 0.941 5.261 4.320 -0.000 0.000 0.292 155 A C 0.508 178.300 177.584 0.346 0.000 1.173 155 A CA -0.111 52.093 52.037 0.277 0.000 0.785 155 A CB 1.409 20.500 19.000 0.152 0.000 1.351 155 A HN 1.534 nan 8.150 nan 0.000 0.431 156 S N -0.735 115.243 115.700 0.464 0.000 2.719 156 S HA 0.502 4.972 4.470 -0.000 0.000 0.285 156 S C 1.041 175.747 174.600 0.177 0.000 1.137 156 S CA -0.423 58.008 58.200 0.386 0.000 1.012 156 S CB -0.015 63.400 63.200 0.358 0.000 1.134 156 S HN 0.602 nan 8.310 nan 0.000 0.544 157 L N 0.674 121.977 121.223 0.133 0.000 2.079 157 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 157 L C 0.859 177.768 176.870 0.065 0.000 1.081 157 L CA 1.648 56.535 54.840 0.078 0.000 0.752 157 L CB -0.712 41.384 42.059 0.062 0.000 0.896 157 L HN 0.785 nan 8.230 nan 0.000 0.433 158 D N -0.471 119.970 120.400 0.069 0.000 3.058 158 D HA 0.302 4.942 4.640 -0.000 0.000 0.272 158 D C 0.911 177.243 176.300 0.052 0.000 1.350 158 D CA 0.321 54.351 54.000 0.050 0.000 0.863 158 D CB -0.237 40.584 40.800 0.037 0.000 1.064 158 D HN 0.232 nan 8.370 nan 0.000 0.488 159 G N 1.418 110.257 108.800 0.066 0.000 2.574 159 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.282 159 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.282 159 G C -0.189 174.762 174.900 0.086 0.000 1.257 159 G CA 0.112 45.253 45.100 0.068 0.000 0.956 159 G HN 0.710 nan 8.290 nan 0.000 0.560 160 R N -2.062 118.475 120.500 0.063 0.000 1.024 160 R HA 0.054 4.394 4.340 -0.000 0.000 0.429 160 R C 0.121 176.464 176.300 0.072 0.000 1.365 160 R CA 1.183 57.305 56.100 0.038 0.000 1.302 160 R CB -1.677 28.623 30.300 0.001 0.000 3.631 160 R HN 2.001 nan 8.270 nan 0.000 0.508 161 T N -0.956 113.599 114.554 0.001 0.000 2.883 161 T HA 0.805 5.155 4.350 -0.000 0.000 0.301 161 T C 0.152 174.700 174.700 -0.255 0.000 1.158 161 T CA -0.219 61.880 62.100 -0.002 0.000 1.007 161 T CB 2.141 71.094 68.868 0.142 0.000 1.186 161 T HN 1.797 nan 8.240 nan 0.000 0.499 165 S N 0.366 116.050 115.700 -0.027 0.000 2.383 165 S HA 0.101 4.571 4.470 -0.000 0.000 0.229 165 S C 1.462 176.061 174.600 -0.003 0.000 1.030 165 S CA 1.321 59.514 58.200 -0.012 0.000 1.002 165 S CB -1.121 62.076 63.200 -0.005 0.000 0.829 165 S HN 2.544 nan 8.310 nan 0.000 0.467 166 G N 2.116 110.915 108.800 -0.002 0.000 2.775 166 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.298 166 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.298 166 G C 0.295 175.205 174.900 0.017 0.000 0.415 166 G CA 0.472 45.578 45.100 0.010 0.000 1.178 166 G HN 0.572 nan 8.290 nan 0.000 0.205 167 E N 1.608 121.822 120.200 0.023 0.000 2.504 167 E HA -0.103 4.247 4.350 -0.000 0.000 0.206 167 E C 1.868 178.490 176.600 0.037 0.000 1.109 167 E CA 0.711 57.127 56.400 0.028 0.000 0.906 167 E CB -0.213 29.504 29.700 0.028 0.000 0.843 167 E HN 0.662 nan 8.360 nan 0.000 0.584 168 S N 0.189 115.914 115.700 0.041 0.000 2.563 168 S HA -0.096 4.374 4.470 -0.000 0.000 0.284 168 S C 0.159 174.805 174.600 0.077 0.000 1.331 168 S CA -0.583 57.651 58.200 0.057 0.000 1.047 168 S CB 0.650 63.884 63.200 0.057 0.000 0.859 168 S HN 0.323 nan 8.310 nan 0.000 0.514 169 Q N 1.758 121.614 119.800 0.093 0.000 2.243 169 Q HA 0.310 4.650 4.340 -0.000 0.000 0.252 169 Q C -1.095 175.030 176.000 0.208 0.000 0.909 169 Q CA -0.835 55.044 55.803 0.125 0.000 0.922 169 Q CB 0.615 29.405 28.738 0.086 0.000 1.215 169 Q HN 0.801 nan 8.270 nan 0.000 0.427 170 W N 5.093 126.398 121.300 0.009 0.000 2.345 170 W HA 0.366 5.026 4.660 -0.000 0.000 0.308 170 W C -1.244 175.276 176.519 0.002 0.000 1.273 170 W CA -1.438 55.912 57.345 0.008 0.000 1.243 170 W CB 0.344 29.810 29.460 0.011 0.000 1.260 170 W HN 0.656 nan 8.180 nan 0.000 0.509 171 I N 7.918 128.509 120.570 0.035 0.000 2.337 171 I HA 0.003 4.173 4.170 -0.000 0.000 0.285 171 I C 1.574 177.473 176.117 -0.363 0.000 1.041 171 I CA -0.113 61.087 61.300 -0.166 0.000 1.199 171 I CB 1.108 39.077 38.000 -0.051 0.000 1.370 171 I HN 0.522 nan 8.210 nan 0.000 0.470 172 T N 1.263 115.445 114.554 -0.619 0.000 2.788 172 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 172 T C 0.780 175.272 174.700 -0.346 0.000 1.044 172 T CA 0.965 62.601 62.100 -0.773 0.000 1.139 172 T CB -0.106 68.338 68.868 -0.705 0.000 0.867 172 T HN 0.627 nan 8.240 nan 0.000 0.454 173 S N -0.269 115.289 115.700 -0.236 0.000 2.587 173 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 173 S C -2.940 171.595 174.600 -0.107 0.000 1.154 173 S CA -1.271 56.855 58.200 -0.125 0.000 0.824 173 S CB 1.562 64.705 63.200 -0.095 0.000 1.118 173 S HN -0.088 nan 8.310 nan 0.000 0.462 174 P HA -0.011 nan 4.420 nan 0.000 0.217 174 P C 1.163 178.422 177.300 -0.069 0.000 1.150 174 P CA 1.262 64.327 63.100 -0.058 0.000 0.832 174 P CB 0.015 31.694 31.700 -0.035 0.000 0.787 175 Q N -0.382 119.383 119.800 -0.059 0.000 2.079 175 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 175 Q C 2.285 178.242 176.000 -0.073 0.000 0.974 175 Q CA 1.823 57.599 55.803 -0.045 0.000 0.840 175 Q CB -1.343 27.388 28.738 -0.013 0.000 0.898 175 Q HN 0.162 nan 8.270 nan 0.000 0.430 176 A N 0.751 123.492 122.820 -0.132 0.000 1.933 176 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 176 A C 2.059 179.433 177.584 -0.350 0.000 1.175 176 A CA 1.531 53.385 52.037 -0.305 0.000 0.628 176 A CB -0.465 18.279 19.000 -0.428 0.000 0.814 176 A HN 0.255 nan 8.150 nan 0.000 0.444 177 R N -0.424 119.942 120.500 -0.224 0.000 2.073 177 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 177 R C 2.355 178.577 176.300 -0.131 0.000 1.134 177 R CA 1.596 57.596 56.100 -0.166 0.000 0.952 177 R CB -0.249 29.985 30.300 -0.109 0.000 0.850 177 R HN 0.505 nan 8.270 nan 0.000 0.433 178 R N 0.065 120.502 120.500 -0.106 0.000 2.096 178 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 178 R C 1.963 178.216 176.300 -0.079 0.000 1.127 178 R CA 1.765 57.812 56.100 -0.089 0.000 0.968 178 R CB -0.335 29.920 30.300 -0.075 0.000 0.861 178 R HN 0.323 nan 8.270 nan 0.000 0.440 179 D N -0.208 120.158 120.400 -0.057 0.000 2.117 179 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 179 D C 1.667 177.961 176.300 -0.011 0.000 0.987 179 D CA 0.897 54.905 54.000 0.012 0.000 0.829 179 D CB 0.209 41.087 40.800 0.129 0.000 0.961 179 D HN -0.067 nan 8.370 nan 0.000 0.460 180 V N 0.629 120.498 119.914 -0.077 0.000 2.407 180 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 180 V C 2.486 178.426 176.094 -0.255 0.000 1.055 180 V CA 1.331 63.558 62.300 -0.122 0.000 1.049 180 V CB -0.524 31.269 31.823 -0.050 0.000 0.662 180 V HN 0.305 nan 8.190 nan 0.000 0.455 181 Q N -0.569 119.131 119.800 -0.167 0.000 2.077 181 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 181 Q C 2.321 178.227 176.000 -0.157 0.000 0.989 181 Q CA 1.883 57.592 55.803 -0.156 0.000 0.853 181 Q CB -0.617 28.049 28.738 -0.120 0.000 0.907 181 Q HN 0.579 nan 8.270 nan 0.000 0.418 182 L N 0.303 121.453 121.223 -0.122 0.000 2.083 182 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 182 L C 1.994 178.840 176.870 -0.040 0.000 1.083 182 L CA 1.377 56.187 54.840 -0.049 0.000 0.752 182 L CB -0.559 41.492 42.059 -0.013 0.000 0.899 182 L HN 0.131 nan 8.230 nan 0.000 0.433 183 L N -0.432 120.662 121.223 -0.215 0.000 2.109 183 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 183 L C 2.740 179.255 176.870 -0.592 0.000 1.086 183 L CA 1.438 56.042 54.840 -0.394 0.000 0.760 183 L CB -1.183 40.486 42.059 -0.650 0.000 0.910 183 L HN 0.344 nan 8.230 nan 0.000 0.437 184 R N -0.639 119.428 120.500 -0.721 0.000 2.096 184 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 184 R C 2.064 178.272 176.300 -0.154 0.000 1.127 184 R CA 1.319 57.096 56.100 -0.539 0.000 0.968 184 R CB -0.251 29.808 30.300 -0.401 0.000 0.861 184 R HN 0.331 nan 8.270 nan 0.000 0.440 185 A N 1.232 124.036 122.820 -0.026 0.000 2.119 185 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 185 A C 1.804 179.606 177.584 0.362 0.000 1.153 185 A CA 1.022 53.166 52.037 0.178 0.000 0.692 185 A CB -0.148 18.949 19.000 0.162 0.000 0.799 185 A HN 0.508 nan 8.150 nan 0.000 0.458 186 Q N -1.445 118.500 119.800 0.242 0.000 2.247 186 Q HA 0.299 4.639 4.340 -0.000 0.000 0.211 186 Q C 0.374 176.449 176.000 0.124 0.000 0.861 186 Q CA 0.219 56.101 55.803 0.131 0.000 0.949 186 Q CB -0.021 28.626 28.738 -0.152 0.000 1.115 186 Q HN 0.272 nan 8.270 nan 0.000 0.507 187 S N 0.311 116.038 115.700 0.045 0.000 2.565 187 S HA 0.051 4.521 4.470 -0.000 0.000 0.276 187 S C 0.566 175.047 174.600 -0.198 0.000 1.326 187 S CA -0.468 57.740 58.200 0.012 0.000 1.045 187 S CB 0.806 64.064 63.200 0.097 0.000 0.918 187 S HN 0.418 nan 8.310 nan 0.000 0.505 188 H N 3.459 122.205 119.070 -0.540 0.000 2.326 188 H HA 0.257 4.812 4.556 -0.000 0.000 0.301 188 H C 0.643 175.792 175.328 -0.299 0.000 1.081 188 H CA 1.719 57.344 56.048 -0.706 0.000 1.334 188 H CB -0.179 29.283 29.762 -0.501 0.000 1.385 188 H HN 0.665 nan 8.280 nan 0.000 0.504 189 A N -0.169 122.640 122.820 -0.018 0.000 2.479 189 A HA 0.618 4.938 4.320 -0.000 0.000 0.296 189 A C -0.990 176.599 177.584 0.008 0.000 1.121 189 A CA -0.647 51.336 52.037 -0.091 0.000 0.743 189 A CB 1.450 20.309 19.000 -0.236 0.000 1.323 189 A HN 0.187 nan 8.150 nan 0.000 0.415 190 I N 0.942 121.503 120.570 -0.014 0.000 2.418 190 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 190 I C -0.958 175.161 176.117 0.004 0.000 1.008 190 I CA -0.481 60.867 61.300 0.079 0.000 1.104 190 I CB 1.710 39.766 38.000 0.093 0.000 1.264 190 I HN 0.586 nan 8.210 nan 0.000 0.438 191 L N 6.511 127.745 121.223 0.018 0.000 2.325 191 L HA 0.764 5.104 4.340 -0.000 0.000 0.278 191 L C -0.253 176.600 176.870 -0.029 0.000 1.023 191 L CA 0.409 55.231 54.840 -0.030 0.000 0.811 191 L CB 1.922 43.963 42.059 -0.030 0.000 1.249 191 L HN 0.647 nan 8.230 nan 0.000 0.431 192 T N 1.502 116.028 114.554 -0.046 0.000 2.792 192 T HA 0.628 4.978 4.350 -0.000 0.000 0.303 192 T C -1.147 173.530 174.700 -0.038 0.000 1.310 192 T CA -0.145 61.934 62.100 -0.035 0.000 1.007 192 T CB 1.201 70.054 68.868 -0.024 0.000 1.335 192 T HN 0.809 nan 8.240 nan 0.000 0.504 193 S N 0.857 116.546 115.700 -0.018 0.000 2.608 193 S HA 0.427 4.897 4.470 -0.000 0.000 0.291 193 S C 1.675 176.274 174.600 -0.002 0.000 1.146 193 S CA 0.016 58.214 58.200 -0.004 0.000 1.043 193 S CB 1.399 64.606 63.200 0.012 0.000 1.037 193 S HN 1.010 nan 8.310 nan 0.000 0.520 194 S N 1.899 117.607 115.700 0.015 0.000 2.370 194 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 194 S C 2.030 176.638 174.600 0.013 0.000 1.033 194 S CA 0.961 59.175 58.200 0.024 0.000 1.011 194 S CB -1.320 61.916 63.200 0.059 0.000 0.852 194 S HN 1.159 nan 8.310 nan 0.000 0.457 195 A N 1.568 124.402 122.820 0.023 0.000 1.986 195 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 195 A C 2.382 179.982 177.584 0.028 0.000 1.171 195 A CA 2.185 54.238 52.037 0.027 0.000 0.640 195 A CB -1.586 17.432 19.000 0.029 0.000 0.811 195 A HN 0.630 nan 8.150 nan 0.000 0.451 196 T N -0.696 113.871 114.554 0.022 0.000 2.851 196 T HA -0.052 4.298 4.350 -0.000 0.000 0.262 196 T C 1.863 176.583 174.700 0.033 0.000 1.043 196 T CA 1.347 63.465 62.100 0.030 0.000 1.140 196 T CB -0.320 68.563 68.868 0.025 0.000 0.872 196 T HN 0.186 nan 8.240 nan 0.000 0.446 197 V N 1.794 121.714 119.914 0.009 0.000 2.407 197 V HA -0.084 4.036 4.120 -0.000 0.000 0.248 197 V C 2.426 178.524 176.094 0.006 0.000 1.055 197 V CA 1.379 63.674 62.300 -0.008 0.000 1.049 197 V CB -0.732 31.044 31.823 -0.079 0.000 0.662 197 V HN 0.437 nan 8.190 nan 0.000 0.455 198 L N -0.008 121.216 121.223 0.000 0.000 2.217 198 L HA -0.053 4.287 4.340 -0.000 0.000 0.211 198 L C 2.518 179.461 176.870 0.122 0.000 1.107 198 L CA 1.349 56.245 54.840 0.094 0.000 0.783 198 L CB -0.580 41.520 42.059 0.069 0.000 0.919 198 L HN 0.362 nan 8.230 nan 0.000 0.442 199 A N -1.229 121.641 122.820 0.082 0.000 2.044 199 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 199 A C 1.539 179.170 177.584 0.078 0.000 1.169 199 A CA 0.986 53.067 52.037 0.073 0.000 0.724 199 A CB 0.039 19.071 19.000 0.054 0.000 0.840 199 A HN 0.276 nan 8.150 nan 0.000 0.463 200 D N -1.701 118.752 120.400 0.088 0.000 2.473 200 D HA 0.079 4.719 4.640 -0.000 0.000 0.242 200 D C -0.330 176.033 176.300 0.105 0.000 1.106 200 D CA 0.566 54.617 54.000 0.086 0.000 0.854 200 D CB 0.140 40.986 40.800 0.076 0.000 1.192 200 D HN 0.211 nan 8.370 nan 0.000 0.503 201 D N 1.252 121.741 120.400 0.147 0.000 2.697 201 D HA -0.120 4.520 4.640 -0.000 0.000 0.235 201 D C -2.372 174.012 176.300 0.139 0.000 1.167 201 D CA 0.247 54.369 54.000 0.203 0.000 0.656 201 D CB -0.166 40.748 40.800 0.190 0.000 1.025 201 D HN 0.179 nan 8.370 nan 0.000 0.419 202 P HA 0.376 nan 4.420 nan 0.000 0.278 202 P C 0.267 177.617 177.300 0.083 0.000 1.266 202 P CA -0.158 62.992 63.100 0.083 0.000 0.807 202 P CB 1.276 33.016 31.700 0.068 0.000 1.094 203 A N 1.038 123.897 122.820 0.066 0.000 2.044 203 A HA 0.136 4.456 4.320 -0.000 0.000 0.213 203 A C 1.335 178.948 177.584 0.048 0.000 1.169 203 A CA 0.091 52.165 52.037 0.061 0.000 0.724 203 A CB -1.084 17.947 19.000 0.051 0.000 0.840 203 A HN 0.579 nan 8.150 nan 0.000 0.463 204 L N 1.171 122.420 121.223 0.044 0.000 3.941 204 L HA -0.231 4.109 4.340 -0.000 0.000 0.455 204 L C 0.612 177.499 176.870 0.027 0.000 1.179 204 L CA 0.459 55.323 54.840 0.040 0.000 0.782 204 L CB -2.520 39.562 42.059 0.039 0.000 1.679 204 L HN 0.678 nan 8.230 nan 0.000 0.871 205 T N -4.265 110.304 114.554 0.025 0.000 2.919 205 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 205 T C 0.065 174.770 174.700 0.009 0.000 1.020 205 T CA -0.876 61.235 62.100 0.020 0.000 0.994 205 T CB 2.475 71.359 68.868 0.026 0.000 1.180 205 T HN -0.075 nan 8.240 nan 0.000 0.566 206 V N 1.638 121.560 119.914 0.013 0.000 2.350 206 V HA 0.468 4.588 4.120 -0.000 0.000 0.276 206 V C 0.056 176.160 176.094 0.017 0.000 1.028 206 V CA -0.853 61.449 62.300 0.004 0.000 0.860 206 V CB 0.760 32.596 31.823 0.023 0.000 0.990 206 V HN 0.695 nan 8.190 nan 0.000 0.453 207 R N 3.280 123.783 120.500 0.005 0.000 2.248 207 R HA 0.143 4.483 4.340 -0.000 0.000 0.328 207 R C 0.512 176.831 176.300 0.032 0.000 1.067 207 R CA -0.221 55.894 56.100 0.026 0.000 0.924 207 R CB 0.227 30.531 30.300 0.007 0.000 1.013 207 R HN 0.827 nan 8.270 nan 0.000 0.454 208 W N 2.771 123.993 121.300 -0.131 0.000 2.338 208 W HA -0.248 4.412 4.660 0.000 0.000 0.304 208 W C 1.666 178.104 176.519 -0.135 0.000 1.212 208 W CA 2.239 59.477 57.345 -0.178 0.000 1.264 208 W CB -0.076 29.255 29.460 -0.215 0.000 1.142 208 W HN 0.658 nan 8.180 nan 0.000 0.512 209 S N -0.351 115.382 115.700 0.055 0.000 2.584 209 S HA -0.147 4.323 4.470 -0.000 0.000 0.240 209 S C 1.115 175.613 174.600 -0.170 0.000 0.975 209 S CA 1.336 59.498 58.200 -0.063 0.000 0.949 209 S CB -0.539 62.687 63.200 0.044 0.000 0.761 209 S HN 0.513 nan 8.310 nan 0.000 0.536 210 E N 0.447 120.535 120.200 -0.186 0.000 2.476 210 E HA 0.295 4.645 4.350 -0.000 0.000 0.196 210 E C -0.120 176.344 176.600 -0.225 0.000 1.029 210 E CA -0.142 56.158 56.400 -0.167 0.000 0.896 210 E CB 0.233 29.866 29.700 -0.112 0.000 1.012 210 E HN 0.561 nan 8.360 nan 0.000 0.475 211 L N 1.816 122.820 121.223 -0.366 0.000 2.375 211 L HA 0.186 4.526 4.340 -0.000 0.000 0.268 211 L C 1.150 177.789 176.870 -0.384 0.000 1.058 211 L CA -0.729 53.873 54.840 -0.397 0.000 0.803 211 L CB 0.739 42.453 42.059 -0.575 0.000 1.212 211 L HN 0.002 nan 8.230 nan 0.000 0.451 212 D N 0.993 121.228 120.400 -0.275 0.000 2.714 212 D HA -0.052 4.588 4.640 -0.000 0.000 0.259 212 D C 0.791 176.975 176.300 -0.193 0.000 1.242 212 D CA 0.243 54.122 54.000 -0.202 0.000 1.106 212 D CB -0.160 40.569 40.800 -0.119 0.000 0.931 212 D HN 0.620 nan 8.370 nan 0.000 0.231 213 E N -0.263 119.869 120.200 -0.115 0.000 2.479 213 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 213 E C 1.754 178.327 176.600 -0.046 0.000 1.049 213 E CA 0.299 56.656 56.400 -0.073 0.000 0.870 213 E CB -0.123 29.554 29.700 -0.039 0.000 0.944 213 E HN 0.208 nan 8.360 nan 0.000 0.492 214 Q N 0.415 120.177 119.800 -0.064 0.000 2.297 214 Q HA -0.119 4.221 4.340 -0.000 0.000 0.208 214 Q C 1.585 177.552 176.000 -0.055 0.000 0.981 214 Q CA 1.615 57.402 55.803 -0.028 0.000 0.876 214 Q CB -0.654 28.046 28.738 -0.064 0.000 0.921 214 Q HN 0.362 nan 8.270 nan 0.000 0.446 215 T N 0.845 115.297 114.554 -0.169 0.000 2.788 215 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 215 T C 2.072 176.853 174.700 0.136 0.000 1.044 215 T CA 2.112 64.098 62.100 -0.189 0.000 1.139 215 T CB 0.139 68.673 68.868 -0.557 0.000 0.867 215 T HN 0.631 nan 8.240 nan 0.000 0.454 216 Q N -0.021 119.826 119.800 0.077 0.000 2.287 216 Q HA 0.530 4.870 4.340 -0.000 0.000 0.201 216 Q C 2.522 178.588 176.000 0.110 0.000 0.946 216 Q CA 1.133 57.004 55.803 0.112 0.000 0.868 216 Q CB -1.181 27.597 28.738 0.068 0.000 0.967 216 Q HN 0.563 nan 8.270 nan 0.000 0.516 217 A N -0.445 122.423 122.820 0.081 0.000 1.929 217 A HA 0.177 4.497 4.320 -0.000 0.000 0.221 217 A C 1.454 179.097 177.584 0.097 0.000 1.211 217 A CA 2.102 54.181 52.037 0.070 0.000 0.657 217 A CB -0.311 18.721 19.000 0.054 0.000 0.827 217 A HN 0.708 nan 8.150 nan 0.000 0.462 218 L N -6.981 114.335 121.223 0.154 0.000 2.775 218 L HA 0.472 4.812 4.340 -0.000 0.000 0.234 218 L C -0.811 176.249 176.870 0.317 0.000 1.169 218 L CA -0.358 54.608 54.840 0.209 0.000 1.281 218 L CB 0.444 42.632 42.059 0.215 0.000 1.616 218 L HN 0.328 nan 8.230 nan 0.000 0.441 219 Y N 1.393 121.790 120.300 0.163 0.000 3.018 219 Y HA -0.109 4.441 4.550 -0.000 0.000 0.181 219 Y C -2.289 173.749 175.900 0.230 0.000 1.542 219 Y CA -0.447 57.747 58.100 0.158 0.000 0.975 219 Y CB -1.922 36.559 38.460 0.035 0.000 1.379 219 Y HN 0.184 nan 8.280 nan 0.000 0.423 220 P HA 0.069 nan 4.420 nan 0.000 0.276 220 P C 0.860 177.955 177.300 -0.341 0.000 1.230 220 P CA 0.363 63.476 63.100 0.021 0.000 0.776 220 P CB 1.341 33.041 31.700 -0.001 0.000 0.888 221 Q N 3.934 123.175 119.800 -0.931 0.000 2.440 221 Q HA -0.348 3.992 4.340 -0.000 0.000 0.228 221 Q C 1.877 177.408 176.000 -0.781 0.000 1.100 221 Q CA 3.507 58.419 55.803 -1.485 0.000 0.991 221 Q CB -1.282 26.737 28.738 -1.197 0.000 1.027 221 Q HN 0.595 nan 8.270 nan 0.000 0.528 222 Q N -0.669 118.860 119.800 -0.452 0.000 2.224 222 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 222 Q C 1.165 177.058 176.000 -0.177 0.000 0.970 222 Q CA 1.803 57.444 55.803 -0.269 0.000 0.865 222 Q CB -0.644 27.986 28.738 -0.180 0.000 0.922 222 Q HN 0.568 nan 8.270 nan 0.000 0.445 223 N N 1.003 119.619 118.700 -0.141 0.000 2.573 223 N HA -0.010 4.730 4.740 -0.000 0.000 0.187 223 N C 0.459 176.011 175.510 0.070 0.000 1.107 223 N CA 0.118 53.176 53.050 0.013 0.000 0.918 223 N CB -0.216 38.355 38.487 0.140 0.000 0.966 223 N HN 0.277 nan 8.380 nan 0.000 0.448 224 L N 2.143 123.257 121.223 -0.182 0.000 2.660 224 L HA -0.031 4.309 4.340 -0.000 0.000 0.272 224 L C 0.617 177.532 176.870 0.075 0.000 1.194 224 L CA 0.593 55.304 54.840 -0.215 0.000 0.945 224 L CB 0.097 41.975 42.059 -0.302 0.000 1.212 224 L HN 0.131 nan 8.230 nan 0.000 0.490 225 R N 4.922 125.598 120.500 0.292 0.000 2.295 225 R HA 0.231 4.571 4.340 -0.000 0.000 0.324 225 R C -0.773 175.630 176.300 0.171 0.000 0.968 225 R CA -0.732 55.498 56.100 0.217 0.000 0.837 225 R CB 1.141 31.583 30.300 0.237 0.000 1.133 225 R HN 0.602 nan 8.270 nan 0.000 0.450 226 Q N 5.170 125.030 119.800 0.100 0.000 2.314 226 Q HA 0.309 4.649 4.340 -0.000 0.000 0.257 226 Q C -2.270 173.757 176.000 0.046 0.000 0.975 226 Q CA -1.870 53.974 55.803 0.067 0.000 0.933 226 Q CB 1.479 30.245 28.738 0.047 0.000 1.195 226 Q HN 0.435 nan 8.270 nan 0.000 0.426 227 P HA -0.001 nan 4.420 nan 0.000 0.268 227 P C -0.564 176.695 177.300 -0.068 0.000 1.204 227 P CA -0.293 62.803 63.100 -0.005 0.000 0.768 227 P CB 0.439 32.134 31.700 -0.008 0.000 0.842 228 I N 3.079 123.562 120.570 -0.145 0.000 2.906 228 I HA -0.132 4.038 4.170 -0.000 0.000 0.302 228 I C 1.273 177.183 176.117 -0.346 0.000 1.220 228 I CA 1.207 62.279 61.300 -0.380 0.000 1.441 228 I CB -0.109 37.422 38.000 -0.782 0.000 1.336 228 I HN 0.173 nan 8.210 nan 0.000 0.565 229 R N 6.933 127.237 120.500 -0.326 0.000 2.215 229 R HA 0.559 4.899 4.340 -0.000 0.000 0.336 229 R C -0.885 175.248 176.300 -0.278 0.000 0.996 229 R CA -0.451 55.513 56.100 -0.227 0.000 0.847 229 R CB 0.698 30.916 30.300 -0.136 0.000 1.127 229 R HN 0.510 nan 8.270 nan 0.000 0.465 230 I N 3.647 124.080 120.570 -0.228 0.000 2.354 230 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 230 I C -0.430 175.573 176.117 -0.191 0.000 0.989 230 I CA -1.011 60.182 61.300 -0.178 0.000 1.188 230 I CB 1.805 39.737 38.000 -0.113 0.000 1.342 230 I HN 0.184 nan 8.210 nan 0.000 0.457 231 V N 7.293 127.036 119.914 -0.286 0.000 2.487 231 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 231 V C -0.002 176.013 176.094 -0.132 0.000 1.028 231 V CA -0.539 61.581 62.300 -0.300 0.000 0.860 231 V CB 2.167 33.602 31.823 -0.647 0.000 0.991 231 V HN 0.490 nan 8.190 nan 0.000 0.427 232 I N 5.638 126.181 120.570 -0.045 0.000 2.304 232 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 232 I C -0.840 175.309 176.117 0.054 0.000 1.018 232 I CA -0.080 61.231 61.300 0.019 0.000 1.260 232 I CB 1.028 39.041 38.000 0.021 0.000 1.390 232 I HN 0.731 nan 8.210 nan 0.000 0.475 233 D N 3.713 124.171 120.400 0.096 0.000 2.616 233 D HA 0.203 4.843 4.640 -0.000 0.000 0.238 233 D C 0.192 176.530 176.300 0.064 0.000 1.354 233 D CA -0.686 53.366 54.000 0.087 0.000 0.970 233 D CB 1.400 42.268 40.800 0.112 0.000 1.369 233 D HN 0.293 nan 8.370 nan 0.000 0.585 234 S N 2.000 117.722 115.700 0.038 0.000 2.378 234 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 234 S C 1.094 175.704 174.600 0.017 0.000 1.037 234 S CA 1.006 59.217 58.200 0.018 0.000 1.069 234 S CB -0.554 62.639 63.200 -0.012 0.000 1.006 234 S HN 0.758 nan 8.310 nan 0.000 0.423 235 Q N 2.087 121.895 119.800 0.013 0.000 2.421 235 Q HA 0.173 4.513 4.340 -0.000 0.000 0.255 235 Q C -0.808 175.216 176.000 0.041 0.000 1.013 235 Q CA -0.028 55.788 55.803 0.022 0.000 0.895 235 Q CB -0.003 28.746 28.738 0.018 0.000 1.271 235 Q HN 0.292 nan 8.270 nan 0.000 0.460 236 N N 1.886 120.613 118.700 0.045 0.000 3.250 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.307 236 N C 0.595 176.165 175.510 0.100 0.000 1.355 236 N CA -0.006 53.080 53.050 0.060 0.000 1.192 236 N CB 0.286 38.803 38.487 0.049 0.000 1.478 236 N HN 0.441 nan 8.380 nan 0.000 0.543 237 R N -0.401 120.156 120.500 0.095 0.000 2.092 237 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 237 R C 0.518 176.898 176.300 0.134 0.000 1.119 237 R CA 0.551 56.711 56.100 0.100 0.000 0.970 237 R CB 0.153 30.497 30.300 0.073 0.000 0.864 237 R HN 0.060 nan 8.270 nan 0.000 0.440 238 V N 2.416 122.419 119.914 0.147 0.000 2.585 238 V HA -0.025 4.095 4.120 -0.000 0.000 0.296 238 V C 0.685 177.009 176.094 0.383 0.000 1.035 238 V CA 0.250 62.637 62.300 0.145 0.000 1.084 238 V CB 1.073 33.071 31.823 0.292 0.000 0.953 238 V HN 0.369 nan 8.190 nan 0.000 0.483 239 T N 3.843 118.684 114.554 0.478 0.000 2.902 239 T HA 0.413 4.763 4.350 -0.000 0.000 0.283 239 T C -1.585 173.127 174.700 0.020 0.000 1.009 239 T CA -2.142 60.100 62.100 0.237 0.000 1.051 239 T CB 1.848 70.811 68.868 0.158 0.000 0.999 239 T HN 0.497 nan 8.240 nan 0.000 0.474 240 P HA -0.033 nan 4.420 nan 0.000 0.228 240 P C 1.376 178.551 177.300 -0.209 0.000 1.151 240 P CA 0.159 62.752 63.100 -0.846 0.000 0.770 240 P CB 0.014 30.979 31.700 -1.224 0.000 0.786 241 V N -1.080 118.754 119.914 -0.134 0.000 3.217 241 V HA -0.064 4.056 4.120 -0.000 0.000 0.264 241 V C 0.740 176.814 176.094 -0.035 0.000 1.135 241 V CA 0.543 62.790 62.300 -0.089 0.000 1.142 241 V CB -1.417 30.326 31.823 -0.133 0.000 0.754 241 V HN 0.135 nan 8.190 nan 0.000 0.484 242 H N 0.138 119.250 119.070 0.070 0.000 2.928 242 H HA 0.146 4.702 4.556 -0.000 0.000 0.338 242 H C 1.544 176.951 175.328 0.132 0.000 1.047 242 H CA 0.484 56.606 56.048 0.124 0.000 1.435 242 H CB 0.505 30.386 29.762 0.198 0.000 1.428 242 H HN 0.141 nan 8.280 nan 0.000 0.590 243 R N 2.594 123.219 120.500 0.208 0.000 2.133 243 R HA -0.217 4.123 4.340 -0.000 0.000 0.247 243 R C 2.123 178.525 176.300 0.170 0.000 1.151 243 R CA 1.863 58.053 56.100 0.150 0.000 0.971 243 R CB -0.345 30.025 30.300 0.117 0.000 0.866 243 R HN 0.691 nan 8.270 nan 0.000 0.447 244 I N 1.146 121.842 120.570 0.209 0.000 2.264 244 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 244 I C 1.988 178.219 176.117 0.191 0.000 1.111 244 I CA 1.386 62.785 61.300 0.166 0.000 1.382 244 I CB 0.140 38.216 38.000 0.127 0.000 1.060 244 I HN 0.036 nan 8.210 nan 0.000 0.418 245 V N -0.769 119.319 119.914 0.290 0.000 3.406 245 V HA -0.088 4.032 4.120 -0.000 0.000 0.263 245 V C 1.826 178.063 176.094 0.239 0.000 1.172 245 V CA 1.069 63.570 62.300 0.335 0.000 1.140 245 V CB -0.878 31.284 31.823 0.564 0.000 0.784 245 V HN 0.691 nan 8.190 nan 0.000 0.467 246 Q N -0.549 119.360 119.800 0.182 0.000 2.220 246 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 246 Q C 0.119 176.179 176.000 0.100 0.000 0.865 246 Q CA -0.365 55.515 55.803 0.128 0.000 0.960 246 Q CB 0.127 28.925 28.738 0.100 0.000 1.097 246 Q HN 0.556 nan 8.270 nan 0.000 0.493 247 Q N 2.671 122.533 119.800 0.103 0.000 2.299 247 Q HA 0.331 4.671 4.340 -0.000 0.000 0.246 247 Q C -2.173 173.872 176.000 0.076 0.000 0.935 247 Q CA -2.124 53.726 55.803 0.078 0.000 0.887 247 Q CB 0.463 29.243 28.738 0.070 0.000 1.223 247 Q HN 0.192 nan 8.270 nan 0.000 0.439 248 P HA 0.172 nan 4.420 nan 0.000 0.266 248 P C 0.159 177.496 177.300 0.062 0.000 1.195 248 P CA 0.557 63.691 63.100 0.056 0.000 0.768 248 P CB 0.440 32.163 31.700 0.037 0.000 0.838 249 G N 1.912 110.757 108.800 0.074 0.000 2.661 249 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 249 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 249 G C -0.959 174.004 174.900 0.105 0.000 1.298 249 G CA -0.840 44.309 45.100 0.081 0.000 0.855 249 G HN 0.551 nan 8.290 nan 0.000 0.560 250 E N -0.633 119.637 120.200 0.117 0.000 2.373 250 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 250 E C 0.092 176.747 176.600 0.092 0.000 1.073 250 E CA 0.366 56.878 56.400 0.186 0.000 0.894 250 E CB 1.422 31.332 29.700 0.351 0.000 1.008 250 E HN 0.638 nan 8.360 nan 0.000 0.420 251 T N 2.532 117.211 114.554 0.208 0.000 3.050 251 T HA 0.315 4.665 4.350 -0.000 0.000 0.310 251 T C -1.797 173.075 174.700 0.286 0.000 0.978 251 T CA -0.756 61.403 62.100 0.098 0.000 1.013 251 T CB 0.218 69.114 68.868 0.047 0.000 1.000 251 T HN 0.310 nan 8.240 nan 0.000 0.447 252 W N 5.282 126.512 121.300 -0.118 0.000 2.349 252 W HA 0.559 5.219 4.660 0.000 0.000 0.309 252 W C -0.622 175.776 176.519 -0.201 0.000 1.083 252 W CA -1.962 55.336 57.345 -0.078 0.000 1.224 252 W CB -0.208 29.218 29.460 -0.057 0.000 1.256 252 W HN 0.555 nan 8.180 nan 0.000 0.461 253 F N 2.147 122.120 119.950 0.038 0.000 2.404 253 F HA 0.506 5.033 4.527 0.000 0.000 0.345 253 F C 0.846 176.626 175.800 -0.033 0.000 1.110 253 F CA -0.833 57.130 58.000 -0.062 0.000 1.130 253 F CB 1.014 39.872 39.000 -0.237 0.000 1.129 253 F HN 0.394 nan 8.300 nan 0.000 0.500 254 A N 6.023 128.916 122.820 0.122 0.000 2.366 254 A HA 0.574 4.894 4.320 -0.000 0.000 0.322 254 A C -0.119 177.513 177.584 0.079 0.000 1.397 254 A CA -0.710 51.376 52.037 0.082 0.000 0.984 254 A CB -0.012 19.023 19.000 0.058 0.000 1.149 254 A HN 0.809 nan 8.150 nan 0.000 0.540 255 R N 1.661 122.192 120.500 0.053 0.000 2.664 255 R HA 0.468 4.808 4.340 -0.000 0.000 0.286 255 R C 0.306 176.618 176.300 0.019 0.000 0.967 255 R CA -0.670 55.449 56.100 0.031 0.000 0.933 255 R CB 1.243 31.538 30.300 -0.007 0.000 1.146 255 R HN 0.496 nan 8.270 nan 0.000 0.468 256 T N 0.767 115.331 114.554 0.017 0.000 2.985 256 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 256 T C 0.113 174.817 174.700 0.006 0.000 1.076 256 T CA 1.227 63.335 62.100 0.014 0.000 1.135 256 T CB 0.192 69.067 68.868 0.012 0.000 0.890 256 T HN 0.671 nan 8.240 nan 0.000 0.480 257 Q N -0.169 119.631 119.800 0.001 0.000 2.522 257 Q HA 0.552 4.892 4.340 -0.000 0.000 0.285 257 Q C -1.273 174.719 176.000 -0.013 0.000 0.982 257 Q CA -1.037 54.763 55.803 -0.004 0.000 0.805 257 Q CB 0.995 29.733 28.738 0.000 0.000 1.457 257 Q HN -0.144 nan 8.270 nan 0.000 0.394 258 E N 0.972 121.163 120.200 -0.016 0.000 2.467 258 E HA 0.006 4.356 4.350 -0.000 0.000 0.264 258 E C -1.121 175.472 176.600 -0.011 0.000 1.020 258 E CA 0.618 57.003 56.400 -0.024 0.000 0.945 258 E CB 0.571 30.262 29.700 -0.015 0.000 0.942 258 E HN 0.599 nan 8.360 nan 0.000 0.449 259 D N 0.908 121.296 120.400 -0.020 0.000 2.312 259 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 259 D C 0.174 176.528 176.300 0.090 0.000 1.086 259 D CA -0.062 53.967 54.000 0.049 0.000 0.948 259 D CB 0.983 41.835 40.800 0.087 0.000 1.162 259 D HN 0.320 nan 8.370 nan 0.000 0.446 260 S N 0.827 116.589 115.700 0.104 0.000 2.486 260 S HA 0.128 4.598 4.470 -0.000 0.000 0.220 260 S C 0.835 175.484 174.600 0.081 0.000 1.011 260 S CA -0.019 58.225 58.200 0.074 0.000 0.921 260 S CB 0.165 63.392 63.200 0.044 0.000 0.785 260 S HN 0.362 nan 8.310 nan 0.000 0.517 261 R N 1.566 122.136 120.500 0.117 0.000 2.571 261 R HA 0.367 4.707 4.340 -0.000 0.000 0.259 261 R C -0.294 176.024 176.300 0.031 0.000 1.226 261 R CA -0.185 55.919 56.100 0.006 0.000 1.157 261 R CB 0.378 30.582 30.300 -0.159 0.000 1.220 261 R HN 0.243 nan 8.270 nan 0.000 0.605 262 E N 0.111 120.243 120.200 -0.112 0.000 2.174 262 E HA 0.134 4.484 4.350 -0.000 0.000 0.282 262 E C -1.276 175.202 176.600 -0.204 0.000 0.992 262 E CA -0.159 56.208 56.400 -0.054 0.000 0.803 262 E CB 0.891 30.558 29.700 -0.053 0.000 1.090 262 E HN 0.255 nan 8.360 nan 0.000 0.396 263 W N 2.972 124.265 121.300 -0.011 0.000 2.689 263 W HA 0.364 5.024 4.660 -0.000 0.000 0.340 263 W C -1.938 174.601 176.519 0.033 0.000 1.060 263 W CA -1.978 55.370 57.345 0.004 0.000 1.218 263 W CB 0.347 29.796 29.460 -0.017 0.000 1.410 263 W HN 0.409 nan 8.180 nan 0.000 0.528 264 P HA -0.100 nan 4.420 nan 0.000 0.269 264 P C 0.837 178.252 177.300 0.191 0.000 1.211 264 P CA 0.103 63.312 63.100 0.183 0.000 0.781 264 P CB 0.727 32.537 31.700 0.183 0.000 0.877 265 E N 0.171 120.453 120.200 0.136 0.000 2.209 265 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 265 E C 1.332 178.014 176.600 0.138 0.000 0.993 265 E CA 1.704 58.176 56.400 0.119 0.000 0.819 265 E CB -0.117 29.636 29.700 0.089 0.000 0.745 265 E HN 0.651 nan 8.360 nan 0.000 0.477 266 T N -1.949 112.701 114.554 0.161 0.000 2.962 266 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 266 T C 0.955 175.794 174.700 0.232 0.000 1.088 266 T CA 0.280 62.490 62.100 0.183 0.000 1.127 266 T CB -0.141 68.832 68.868 0.175 0.000 0.883 266 T HN -0.133 nan 8.240 nan 0.000 0.493 267 V N 1.987 122.048 119.914 0.246 0.000 2.583 267 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 267 V C 0.474 176.659 176.094 0.151 0.000 1.051 267 V CA -0.609 61.849 62.300 0.263 0.000 1.010 267 V CB 0.761 32.764 31.823 0.301 0.000 0.988 267 V HN 0.383 nan 8.190 nan 0.000 0.478 268 R N 1.582 122.160 120.500 0.130 0.000 2.888 268 R HA 0.744 5.084 4.340 -0.000 0.000 0.266 268 R C -0.622 175.646 176.300 -0.053 0.000 1.020 268 R CA -0.625 55.435 56.100 -0.068 0.000 0.963 268 R CB 2.239 32.322 30.300 -0.363 0.000 1.197 268 R HN 0.749 nan 8.270 nan 0.000 0.481 269 T N 0.864 115.341 114.554 -0.128 0.000 2.893 269 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 269 T C -1.312 173.323 174.700 -0.109 0.000 1.027 269 T CA -0.639 61.410 62.100 -0.085 0.000 0.988 269 T CB 0.891 69.688 68.868 -0.119 0.000 1.043 269 T HN 0.281 nan 8.240 nan 0.000 0.461 270 L N 4.396 125.587 121.223 -0.053 0.000 2.362 270 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 270 L C -0.652 176.204 176.870 -0.024 0.000 0.998 270 L CA -1.072 53.734 54.840 -0.056 0.000 0.820 270 L CB 1.977 44.015 42.059 -0.035 0.000 1.270 270 L HN 0.522 nan 8.230 nan 0.000 0.415 271 L N 4.549 125.753 121.223 -0.031 0.000 2.264 271 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 271 L C -0.766 176.100 176.870 -0.007 0.000 1.044 271 L CA -0.308 54.522 54.840 -0.017 0.000 0.807 271 L CB 1.227 43.273 42.059 -0.022 0.000 1.192 271 L HN 0.418 nan 8.230 nan 0.000 0.425 272 I N 5.498 126.072 120.570 0.007 0.000 2.436 272 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 272 I C -2.015 174.117 176.117 0.024 0.000 1.010 272 I CA -1.745 59.564 61.300 0.015 0.000 1.098 272 I CB 1.883 39.898 38.000 0.025 0.000 1.266 272 I HN 0.382 nan 8.210 nan 0.000 0.434 273 P HA 0.162 nan 4.420 nan 0.000 0.272 273 P C -0.491 176.847 177.300 0.064 0.000 1.223 273 P CA -0.295 62.829 63.100 0.039 0.000 0.784 273 P CB 0.770 32.492 31.700 0.036 0.000 0.923 274 E N 0.163 120.407 120.200 0.072 0.000 2.369 274 E HA 0.241 4.591 4.350 -0.000 0.000 0.255 274 E C -0.413 176.290 176.600 0.172 0.000 1.172 274 E CA -0.106 56.355 56.400 0.102 0.000 0.932 274 E CB 0.302 30.043 29.700 0.067 0.000 1.040 274 E HN 0.527 nan 8.360 nan 0.000 0.454 275 H N -0.210 118.900 119.070 0.067 0.000 3.240 275 H HA 0.277 4.833 4.556 -0.000 0.000 0.326 275 H C -1.210 174.165 175.328 0.077 0.000 1.015 275 H CA 0.342 56.424 56.048 0.057 0.000 1.504 275 H CB 0.308 30.096 29.762 0.043 0.000 1.754 275 H HN 0.546 nan 8.280 nan 0.000 0.505 276 K N 2.776 122.999 120.400 -0.296 0.000 3.974 276 K HA -0.017 4.303 4.320 -0.000 0.000 0.280 276 K C 1.310 177.958 176.600 0.080 0.000 0.949 276 K CA 1.451 57.635 56.287 -0.172 0.000 0.817 276 K CB -2.871 29.456 32.500 -0.288 0.000 1.535 276 K HN 2.149 nan 8.250 nan 0.000 0.444 277 G N -0.870 107.972 108.800 0.071 0.000 2.186 277 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.266 277 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.266 277 G C 0.179 175.075 174.900 -0.007 0.000 0.982 277 G CA 1.330 46.466 45.100 0.060 0.000 0.670 277 G HN 1.969 nan 8.290 nan 0.000 0.533 278 H N -1.676 117.398 119.070 0.007 0.000 2.690 278 H HA 0.602 5.158 4.556 0.000 0.000 0.368 278 H C 0.196 175.553 175.328 0.050 0.000 1.150 278 H CA -0.858 55.206 56.048 0.027 0.000 1.174 278 H CB 1.531 31.310 29.762 0.028 0.000 1.684 278 H HN 0.263 nan 8.280 nan 0.000 0.538 279 L N 2.036 123.342 121.223 0.139 0.000 2.513 279 L HA 0.027 4.367 4.340 -0.000 0.000 0.272 279 L C 0.036 176.982 176.870 0.126 0.000 1.187 279 L CA 0.101 55.005 54.840 0.106 0.000 0.895 279 L CB 0.145 42.247 42.059 0.072 0.000 1.147 279 L HN 0.596 nan 8.230 nan 0.000 0.483 280 D N 4.573 125.041 120.400 0.114 0.000 2.358 280 D HA 0.052 4.692 4.640 -0.000 0.000 0.258 280 D C 0.957 177.301 176.300 0.072 0.000 1.223 280 D CA 0.169 54.232 54.000 0.104 0.000 0.886 280 D CB 1.059 41.907 40.800 0.079 0.000 1.120 280 D HN 0.564 nan 8.370 nan 0.000 0.482 281 L N 3.478 124.745 121.223 0.073 0.000 2.179 281 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 281 L C 2.316 179.236 176.870 0.083 0.000 1.096 281 L CA 0.257 55.137 54.840 0.067 0.000 0.779 281 L CB -0.040 42.054 42.059 0.059 0.000 0.922 281 L HN 0.329 nan 8.230 nan 0.000 0.443 282 V N -0.578 119.389 119.914 0.088 0.000 2.358 282 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 282 V C 2.430 178.593 176.094 0.114 0.000 1.047 282 V CA 1.298 63.697 62.300 0.164 0.000 1.035 282 V CB -0.094 31.806 31.823 0.128 0.000 0.658 282 V HN 0.183 nan 8.190 nan 0.000 0.452 283 V N -0.079 119.858 119.914 0.039 0.000 2.343 283 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 283 V C 1.519 177.597 176.094 -0.027 0.000 1.051 283 V CA 0.920 63.215 62.300 -0.009 0.000 1.036 283 V CB -0.597 31.222 31.823 -0.006 0.000 0.654 283 V HN 0.467 nan 8.190 nan 0.000 0.451 288 L N 0.404 121.617 121.223 -0.016 0.000 2.191 288 L HA 0.049 4.389 4.340 -0.000 0.000 0.212 288 L C 1.968 178.841 176.870 0.005 0.000 1.103 288 L CA 1.508 56.376 54.840 0.046 0.000 0.769 288 L CB -0.454 41.633 42.059 0.046 0.000 0.908 288 L HN 0.392 nan 8.230 nan 0.000 0.438 289 G N 0.433 109.190 108.800 -0.072 0.000 2.511 289 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 289 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 289 G C 1.576 176.454 174.900 -0.037 0.000 1.218 289 G CA 0.632 45.685 45.100 -0.079 0.000 0.788 289 G HN 0.286 nan 8.290 nan 0.000 0.560 290 K N -0.249 120.118 120.400 -0.056 0.000 2.228 290 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 290 K C 2.368 178.975 176.600 0.011 0.000 1.045 290 K CA 1.330 57.601 56.287 -0.028 0.000 0.931 290 K CB -0.054 32.420 32.500 -0.044 0.000 0.727 290 K HN 0.220 nan 8.250 nan 0.000 0.458 291 Q N 0.426 120.247 119.800 0.036 0.000 2.365 291 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 291 Q C -0.302 175.787 176.000 0.147 0.000 0.929 291 Q CA 0.405 56.266 55.803 0.095 0.000 0.948 291 Q CB 0.194 29.033 28.738 0.168 0.000 1.043 291 Q HN 0.159 nan 8.270 nan 0.000 0.505 292 Q N -1.334 118.531 119.800 0.110 0.000 2.460 292 Q HA -0.226 4.114 4.340 -0.000 0.000 0.248 292 Q C -0.831 175.260 176.000 0.151 0.000 0.847 292 Q CA 0.184 56.082 55.803 0.158 0.000 1.214 292 Q CB -1.423 27.447 28.738 0.220 0.000 1.523 292 Q HN 0.268 nan 8.270 nan 0.000 0.602 293 I N 1.122 121.691 120.570 -0.003 0.000 2.436 293 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 293 I C 1.338 177.489 176.117 0.057 0.000 1.083 293 I CA 0.809 61.965 61.300 -0.238 0.000 1.372 293 I CB 0.696 38.532 38.000 -0.274 0.000 1.408 293 I HN 0.170 nan 8.210 nan 0.000 0.516 294 N N 2.825 121.721 118.700 0.327 0.000 2.207 294 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 294 N C -0.335 175.361 175.510 0.310 0.000 1.020 294 N CA 0.726 54.020 53.050 0.406 0.000 0.858 294 N CB 0.203 39.084 38.487 0.656 0.000 0.991 294 N HN 0.678 nan 8.380 nan 0.000 0.427 295 S N -0.155 115.703 115.700 0.264 0.000 2.543 295 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 295 S C -1.124 173.580 174.600 0.173 0.000 1.148 295 S CA -0.922 57.434 58.200 0.259 0.000 0.914 295 S CB 1.505 64.878 63.200 0.288 0.000 1.096 295 S HN 0.025 nan 8.310 nan 0.000 0.471 296 I N 2.806 123.487 120.570 0.184 0.000 2.474 296 I HA 0.454 4.624 4.170 -0.000 0.000 0.294 296 I C -0.805 175.444 176.117 0.220 0.000 1.005 296 I CA -0.524 60.860 61.300 0.140 0.000 1.113 296 I CB 1.587 39.625 38.000 0.064 0.000 1.289 296 I HN 0.754 nan 8.210 nan 0.000 0.436 297 W N 7.666 128.982 121.300 0.026 0.000 2.294 297 W HA 0.527 5.187 4.660 -0.000 0.000 0.314 297 W C -1.594 174.931 176.519 0.011 0.000 1.044 297 W CA -0.705 56.661 57.345 0.034 0.000 1.284 297 W CB 1.412 30.896 29.460 0.039 0.000 1.231 297 W HN 0.124 nan 8.180 nan 0.000 0.419 298 V N 6.734 126.405 119.914 -0.404 0.000 2.368 298 V HA 0.089 4.209 4.120 -0.000 0.000 0.266 298 V C 0.360 176.245 176.094 -0.347 0.000 1.045 298 V CA -0.226 61.904 62.300 -0.283 0.000 0.899 298 V CB 0.944 32.639 31.823 -0.213 0.000 1.006 298 V HN 0.355 nan 8.190 nan 0.000 0.470 299 E N 4.498 124.619 120.200 -0.131 0.000 1.963 299 E HA 0.572 4.922 4.350 -0.000 0.000 0.274 299 E C -0.038 176.540 176.600 -0.036 0.000 1.061 299 E CA -0.003 56.368 56.400 -0.047 0.000 0.847 299 E CB 1.742 31.488 29.700 0.077 0.000 1.083 299 E HN 0.744 nan 8.360 nan 0.000 0.402 300 A N 2.189 124.976 122.820 -0.055 0.000 2.374 300 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 300 A C 0.458 178.039 177.584 -0.005 0.000 1.094 300 A CA -0.407 51.610 52.037 -0.033 0.000 0.765 300 A CB 1.521 20.486 19.000 -0.057 0.000 1.268 300 A HN 0.491 nan 8.150 nan 0.000 0.438 301 G N 0.412 109.217 108.800 0.008 0.000 2.588 301 G HA2 0.451 4.411 3.960 -0.000 0.000 0.278 301 G HA3 0.451 4.411 3.960 -0.000 0.000 0.278 301 G C -1.668 173.240 174.900 0.012 0.000 1.307 301 G CA -0.942 44.170 45.100 0.021 0.000 1.016 301 G HN 0.419 nan 8.290 nan 0.000 0.503 302 P HA -0.098 nan 4.420 nan 0.000 0.213 302 P C 2.155 179.458 177.300 0.006 0.000 1.170 302 P CA 2.250 65.357 63.100 0.011 0.000 0.898 302 P CB -0.127 31.582 31.700 0.015 0.000 0.787 303 T N 0.389 114.952 114.554 0.015 0.000 2.635 303 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 303 T C 1.786 176.495 174.700 0.016 0.000 1.040 303 T CA 1.140 63.252 62.100 0.020 0.000 1.156 303 T CB -1.146 67.744 68.868 0.037 0.000 0.863 303 T HN 0.028 nan 8.240 nan 0.000 0.430 304 L N 0.534 121.765 121.223 0.013 0.000 2.012 304 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 304 L C 2.906 179.768 176.870 -0.013 0.000 1.073 304 L CA 1.801 56.644 54.840 0.004 0.000 0.748 304 L CB -0.737 41.320 42.059 -0.003 0.000 0.891 304 L HN 0.337 nan 8.230 nan 0.000 0.431 305 A N -0.331 122.473 122.820 -0.025 0.000 1.908 305 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 305 A C 2.266 179.831 177.584 -0.033 0.000 1.181 305 A CA 1.713 53.723 52.037 -0.045 0.000 0.627 305 A CB -1.244 17.722 19.000 -0.057 0.000 0.818 305 A HN 0.543 nan 8.150 nan 0.000 0.445 306 G N -0.744 108.045 108.800 -0.019 0.000 2.408 306 G HA2 0.053 4.013 3.960 -0.000 0.000 0.217 306 G HA3 0.053 4.013 3.960 -0.000 0.000 0.217 306 G C 1.695 176.589 174.900 -0.010 0.000 1.150 306 G CA 1.310 46.402 45.100 -0.012 0.000 0.776 306 G HN 0.780 nan 8.290 nan 0.000 0.542 307 A N 0.507 123.323 122.820 -0.008 0.000 1.930 307 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 307 A C 2.411 179.993 177.584 -0.003 0.000 1.175 307 A CA 1.013 53.046 52.037 -0.007 0.000 0.627 307 A CB -0.335 18.669 19.000 0.006 0.000 0.815 307 A HN 0.343 nan 8.150 nan 0.000 0.443 308 L N -0.690 120.530 121.223 -0.006 0.000 2.046 308 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 308 L C 2.563 179.434 176.870 0.001 0.000 1.077 308 L CA 1.073 55.909 54.840 -0.007 0.000 0.747 308 L CB -0.578 41.466 42.059 -0.024 0.000 0.896 308 L HN 0.372 nan 8.230 nan 0.000 0.432 309 L N -0.885 120.345 121.223 0.011 0.000 2.046 309 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 309 L C 2.693 179.577 176.870 0.024 0.000 1.077 309 L CA 1.322 56.194 54.840 0.053 0.000 0.747 309 L CB -0.494 41.605 42.059 0.066 0.000 0.896 309 L HN 0.322 nan 8.230 nan 0.000 0.432 310 Q N -0.431 119.371 119.800 0.003 0.000 2.172 310 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 310 Q C 2.226 178.213 176.000 -0.022 0.000 0.964 310 Q CA 1.277 57.072 55.803 -0.012 0.000 0.855 310 Q CB -0.087 28.641 28.738 -0.016 0.000 0.918 310 Q HN 0.548 nan 8.270 nan 0.000 0.444 311 A N -0.003 122.807 122.820 -0.017 0.000 2.209 311 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 311 A C 1.471 179.024 177.584 -0.051 0.000 1.158 311 A CA 0.888 52.912 52.037 -0.022 0.000 0.742 311 A CB -0.490 18.509 19.000 -0.001 0.000 0.790 311 A HN 0.473 nan 8.150 nan 0.000 0.472 312 G N -1.123 107.643 108.800 -0.057 0.000 2.179 312 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 312 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 312 G C 0.537 175.366 174.900 -0.117 0.000 1.010 312 G CA 0.575 45.618 45.100 -0.096 0.000 0.736 312 G HN 0.543 nan 8.290 nan 0.000 0.513 313 L N -0.367 120.811 121.223 -0.075 0.000 2.607 313 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 313 L C 0.923 177.753 176.870 -0.066 0.000 1.123 313 L CA -0.122 54.672 54.840 -0.078 0.000 0.890 313 L CB 0.539 42.592 42.059 -0.009 0.000 1.103 313 L HN 0.133 nan 8.230 nan 0.000 0.468 314 V N 0.630 120.523 119.914 -0.034 0.000 2.406 314 V HA 0.065 4.185 4.120 -0.000 0.000 0.272 314 V C 0.644 176.720 176.094 -0.030 0.000 1.043 314 V CA -0.172 62.117 62.300 -0.019 0.000 0.915 314 V CB 1.441 33.294 31.823 0.050 0.000 0.988 314 V HN 0.186 nan 8.190 nan 0.000 0.466 315 D N 3.373 123.658 120.400 -0.192 0.000 2.144 315 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 315 D C 0.681 176.906 176.300 -0.125 0.000 0.970 315 D CA 0.911 54.718 54.000 -0.322 0.000 0.853 315 D CB 0.704 40.907 40.800 -0.995 0.000 1.007 315 D HN 0.837 nan 8.370 nan 0.000 0.469 316 E N 0.790 120.921 120.200 -0.115 0.000 2.331 316 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 316 E C -0.780 175.746 176.600 -0.124 0.000 0.895 316 E CA -0.851 55.547 56.400 -0.004 0.000 0.753 316 E CB 2.107 31.887 29.700 0.132 0.000 1.216 316 E HN 0.034 nan 8.360 nan 0.000 0.434 317 L N 0.817 121.889 121.223 -0.251 0.000 2.322 317 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 317 L C -1.347 175.321 176.870 -0.337 0.000 1.014 317 L CA -1.231 53.397 54.840 -0.352 0.000 0.815 317 L CB 0.982 42.739 42.059 -0.503 0.000 1.247 317 L HN 0.552 nan 8.230 nan 0.000 0.421 318 I N 4.488 124.840 120.570 -0.364 0.000 2.330 318 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 318 I C -0.156 175.753 176.117 -0.347 0.000 1.001 318 I CA -0.260 60.772 61.300 -0.446 0.000 1.193 318 I CB 1.756 39.529 38.000 -0.378 0.000 1.345 318 I HN 0.387 nan 8.210 nan 0.000 0.461 319 V N 7.261 126.960 119.914 -0.357 0.000 2.347 319 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 319 V C -0.698 175.212 176.094 -0.307 0.000 1.021 319 V CA -0.806 61.360 62.300 -0.223 0.000 0.847 319 V CB 0.592 32.334 31.823 -0.136 0.000 0.990 319 V HN 0.394 nan 8.190 nan 0.000 0.444 320 Y N 4.899 125.145 120.300 -0.090 0.000 2.341 320 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 320 Y C 0.350 176.173 175.900 -0.128 0.000 0.997 320 Y CA -0.409 57.629 58.100 -0.103 0.000 1.149 320 Y CB 1.161 39.548 38.460 -0.121 0.000 1.171 320 Y HN 0.479 nan 8.280 nan 0.000 0.494 321 I N 3.738 124.308 120.570 -0.000 0.000 2.336 321 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 321 I C 0.070 176.154 176.117 -0.054 0.000 0.991 321 I CA -0.762 60.524 61.300 -0.024 0.000 1.227 321 I CB 1.251 39.242 38.000 -0.015 0.000 1.366 321 I HN 0.641 nan 8.210 nan 0.000 0.466 322 A N 8.499 131.259 122.820 -0.100 0.000 2.304 322 A HA 0.603 4.923 4.320 -0.000 0.000 0.301 322 A C -2.148 175.467 177.584 0.051 0.000 1.132 322 A CA -1.485 50.506 52.037 -0.077 0.000 0.819 322 A CB 0.123 18.996 19.000 -0.212 0.000 1.094 322 A HN 0.548 nan 8.150 nan 0.000 0.492 323 P HA 0.222 nan 4.420 nan 0.000 0.226 323 P C -0.648 176.712 177.300 0.101 0.000 1.758 323 P CA 0.202 63.342 63.100 0.067 0.000 0.896 323 P CB -0.309 31.421 31.700 0.049 0.000 1.784 324 K N 0.313 120.808 120.400 0.157 0.000 2.259 324 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 324 K C -0.346 176.330 176.600 0.127 0.000 0.942 324 K CA -0.691 55.691 56.287 0.159 0.000 0.816 324 K CB 1.721 34.365 32.500 0.241 0.000 1.155 324 K HN 0.056 nan 8.250 nan 0.000 0.428 325 L N 3.446 124.716 121.223 0.078 0.000 2.282 325 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 325 L C -0.634 176.252 176.870 0.025 0.000 1.033 325 L CA -0.646 54.225 54.840 0.052 0.000 0.807 325 L CB 0.780 42.860 42.059 0.036 0.000 1.209 325 L HN 0.359 nan 8.230 nan 0.000 0.423 326 L N 2.207 123.433 121.223 0.005 0.000 2.357 326 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 326 L C 0.973 177.819 176.870 -0.040 0.000 1.080 326 L CA -0.396 54.416 54.840 -0.047 0.000 0.803 326 L CB 1.416 43.414 42.059 -0.102 0.000 1.174 326 L HN 0.665 nan 8.230 nan 0.000 0.443 327 G N 0.872 109.639 108.800 -0.054 0.000 2.634 327 G HA2 0.237 4.197 3.960 -0.000 0.000 0.255 327 G HA3 0.237 4.197 3.960 -0.000 0.000 0.255 327 G C 0.782 175.662 174.900 -0.033 0.000 1.205 327 G CA 0.153 45.230 45.100 -0.038 0.000 0.884 327 G HN 0.794 nan 8.290 nan 0.000 0.549 328 S N 0.202 115.888 115.700 -0.024 0.000 1.978 328 S HA -0.267 4.203 4.470 -0.000 0.000 0.533 328 S C 0.419 175.008 174.600 -0.018 0.000 0.920 328 S CA 2.075 60.264 58.200 -0.018 0.000 3.354 328 S CB -0.622 62.567 63.200 -0.018 0.000 2.336 328 S HN 0.741 nan 8.310 nan 0.000 0.579 329 D N 1.253 121.640 120.400 -0.023 0.000 2.358 329 D HA 0.639 5.279 4.640 -0.000 0.000 0.253 329 D C -0.296 175.985 176.300 -0.031 0.000 1.288 329 D CA 0.114 54.101 54.000 -0.021 0.000 0.950 329 D CB 1.339 42.130 40.800 -0.014 0.000 1.197 329 D HN 0.491 nan 8.370 nan 0.000 0.550 330 A N 1.390 124.185 122.820 -0.042 0.000 2.246 330 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 330 A C 1.338 178.897 177.584 -0.041 0.000 1.103 330 A CA -0.028 51.973 52.037 -0.059 0.000 0.844 330 A CB 0.643 19.585 19.000 -0.097 0.000 1.136 330 A HN 0.533 nan 8.150 nan 0.000 0.500 331 R N 0.074 120.547 120.500 -0.044 0.000 1.167 331 R HA 0.513 4.853 4.340 -0.000 0.000 0.087 331 R C 1.705 178.000 176.300 -0.007 0.000 0.646 331 R CA 1.376 57.463 56.100 -0.021 0.000 1.985 331 R CB -1.773 28.516 30.300 -0.018 0.000 0.553 331 R HN 2.906 nan 8.270 nan 0.000 0.746 332 G N -1.570 107.235 108.800 0.007 0.000 2.880 332 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.686 332 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.686 332 G C 0.650 175.562 174.900 0.020 0.000 1.505 332 G CA 0.235 45.353 45.100 0.029 0.000 1.057 332 G HN 1.528 nan 8.290 nan 0.000 0.599 333 L N 1.729 122.963 121.223 0.019 0.000 2.270 333 L HA -0.026 4.314 4.340 -0.000 0.000 0.217 333 L C 2.757 179.631 176.870 0.007 0.000 1.107 333 L CA 2.699 57.543 54.840 0.006 0.000 0.772 333 L CB -0.709 41.346 42.059 -0.006 0.000 0.902 333 L HN 1.273 nan 8.230 nan 0.000 0.439 334 C N 1.013 120.321 119.300 0.013 0.000 2.642 334 C HA 0.353 4.813 4.460 -0.000 0.000 0.420 334 C C 1.674 176.670 174.990 0.009 0.000 1.349 334 C CA 0.167 59.194 59.018 0.014 0.000 1.821 334 C CB -1.220 26.533 27.740 0.023 0.000 2.637 334 C HN 0.747 nan 8.230 nan 0.000 0.605 335 T N 1.001 115.559 114.554 0.008 0.000 3.720 335 T HA -0.114 4.236 4.350 -0.000 0.000 0.381 335 T C -0.347 174.355 174.700 0.003 0.000 0.763 335 T CA 1.523 63.627 62.100 0.006 0.000 1.957 335 T CB -2.433 66.439 68.868 0.006 0.000 1.767 335 T HN 1.455 nan 8.240 nan 0.000 0.743 336 L N 0.387 121.612 121.223 0.003 0.000 2.476 336 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 336 L C -2.061 174.810 176.870 0.001 0.000 0.965 336 L CA -2.286 52.555 54.840 0.002 0.000 0.845 336 L CB 2.126 44.187 42.059 0.002 0.000 1.259 336 L HN 0.135 nan 8.230 nan 0.000 0.403 337 P HA 0.415 nan 4.420 nan 0.000 0.269 337 P C 0.616 177.915 177.300 -0.002 0.000 1.215 337 P CA 0.268 63.367 63.100 -0.001 0.000 0.780 337 P CB 1.120 32.819 31.700 -0.000 0.000 0.898 338 G N 0.354 109.151 108.800 -0.006 0.000 2.909 338 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.198 338 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.198 338 G C -0.488 174.403 174.900 -0.016 0.000 1.124 338 G CA -0.661 44.432 45.100 -0.011 0.000 0.796 338 G HN 0.471 nan 8.290 nan 0.000 0.489 339 L N 2.708 123.924 121.223 -0.011 0.000 2.401 339 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 339 L C 1.360 178.224 176.870 -0.010 0.000 1.151 339 L CA 0.150 54.983 54.840 -0.011 0.000 0.942 339 L CB 1.102 43.157 42.059 -0.006 0.000 1.283 339 L HN 0.253 nan 8.230 nan 0.000 0.442 340 E N 2.188 122.380 120.200 -0.014 0.000 2.057 340 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 340 E C 1.134 177.726 176.600 -0.013 0.000 0.959 340 E CA 0.862 57.255 56.400 -0.012 0.000 0.828 340 E CB 0.064 29.755 29.700 -0.014 0.000 0.800 340 E HN 0.335 nan 8.360 nan 0.000 0.460 341 K N 1.691 122.081 120.400 -0.016 0.000 2.997 341 K HA 0.269 4.589 4.320 -0.000 0.000 0.249 341 K C 0.973 177.560 176.600 -0.021 0.000 1.284 341 K CA -0.026 56.250 56.287 -0.019 0.000 1.245 341 K CB -0.681 31.806 32.500 -0.021 0.000 1.670 341 K HN 0.028 nan 8.250 nan 0.000 0.385 342 L N -0.520 120.694 121.223 -0.014 0.000 2.362 342 L HA 0.413 4.753 4.340 -0.000 0.000 0.204 342 L C 2.528 179.389 176.870 -0.015 0.000 1.060 342 L CA 1.885 56.720 54.840 -0.009 0.000 0.827 342 L CB -0.096 41.968 42.059 0.009 0.000 1.027 342 L HN 0.332 nan 8.230 nan 0.000 0.474 343 A N -0.686 122.127 122.820 -0.012 0.000 1.986 343 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 343 A C 1.103 178.666 177.584 -0.035 0.000 1.171 343 A CA 1.865 53.892 52.037 -0.017 0.000 0.640 343 A CB -0.916 18.077 19.000 -0.012 0.000 0.811 343 A HN 0.575 nan 8.150 nan 0.000 0.451 344 D N -0.823 119.555 120.400 -0.036 0.000 2.622 344 D HA 0.571 5.211 4.640 -0.000 0.000 0.262 344 D C -0.452 175.812 176.300 -0.060 0.000 1.189 344 D CA 0.747 54.719 54.000 -0.047 0.000 0.985 344 D CB -0.128 40.651 40.800 -0.036 0.000 0.994 344 D HN 0.514 nan 8.370 nan 0.000 0.513 345 A N 2.156 124.925 122.820 -0.085 0.000 2.571 345 A HA 0.443 4.763 4.320 -0.000 0.000 0.296 345 A C -2.698 174.772 177.584 -0.190 0.000 1.005 345 A CA -1.214 50.755 52.037 -0.112 0.000 0.682 345 A CB 0.624 19.575 19.000 -0.082 0.000 1.292 345 A HN 0.137 nan 8.150 nan 0.000 0.420 346 P HA -0.073 nan 4.420 nan 0.000 0.198 346 P C -0.278 176.594 177.300 -0.713 0.000 0.910 346 P CA 0.968 63.832 63.100 -0.394 0.000 1.202 346 P CB -0.082 31.396 31.700 -0.371 0.000 1.231 347 Q N 1.765 121.243 119.800 -0.537 0.000 2.382 347 Q HA 0.381 4.721 4.340 -0.000 0.000 0.229 347 Q C 0.402 175.986 176.000 -0.692 0.000 1.006 347 Q CA 0.171 55.649 55.803 -0.541 0.000 0.916 347 Q CB 0.333 28.952 28.738 -0.198 0.000 1.235 347 Q HN 0.270 nan 8.270 nan 0.000 0.512 348 F N -0.260 119.609 119.950 -0.134 0.000 2.613 348 F HA 0.533 5.060 4.527 -0.000 0.000 0.342 348 F C -0.033 175.655 175.800 -0.187 0.000 1.066 348 F CA -1.066 56.840 58.000 -0.157 0.000 1.002 348 F CB 0.955 39.840 39.000 -0.193 0.000 1.319 348 F HN 0.283 nan 8.300 nan 0.000 0.495 349 K N -0.329 120.089 120.400 0.030 0.000 2.498 349 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 349 K C -1.741 174.834 176.600 -0.041 0.000 0.933 349 K CA -0.568 55.688 56.287 -0.053 0.000 0.806 349 K CB 1.034 33.542 32.500 0.014 0.000 1.301 349 K HN 0.297 nan 8.250 nan 0.000 0.432 350 F N 2.408 122.395 119.950 0.062 0.000 2.572 350 F HA 0.192 4.719 4.527 0.000 0.000 0.370 350 F C 1.453 177.284 175.800 0.050 0.000 1.103 350 F CA 0.122 58.151 58.000 0.047 0.000 1.286 350 F CB 0.709 39.724 39.000 0.026 0.000 1.105 350 F HN 0.593 nan 8.300 nan 0.000 0.583 351 K N 1.217 121.776 120.400 0.264 0.000 2.273 351 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 351 K C -0.002 176.664 176.600 0.111 0.000 1.072 351 K CA 0.579 56.960 56.287 0.158 0.000 0.953 351 K CB 0.378 32.958 32.500 0.132 0.000 1.043 351 K HN 0.648 nan 8.250 nan 0.000 0.477 352 E N 0.440 120.720 120.200 0.133 0.000 2.343 352 E HA 0.347 4.697 4.350 -0.000 0.000 0.278 352 E C -1.411 175.238 176.600 0.082 0.000 0.910 352 E CA -0.502 55.925 56.400 0.045 0.000 0.757 352 E CB 2.189 31.835 29.700 -0.090 0.000 1.218 352 E HN 0.120 nan 8.360 nan 0.000 0.435 353 I N 1.023 121.599 120.570 0.010 0.000 2.499 353 I HA 0.665 4.835 4.170 -0.000 0.000 0.288 353 I C -0.883 175.219 176.117 -0.025 0.000 1.048 353 I CA -0.748 60.535 61.300 -0.029 0.000 1.062 353 I CB 1.597 39.520 38.000 -0.129 0.000 1.238 353 I HN 0.436 nan 8.210 nan 0.000 0.426 354 R N 3.048 123.536 120.500 -0.020 0.000 2.707 354 R HA 0.493 4.833 4.340 -0.000 0.000 0.272 354 R C -1.528 174.770 176.300 -0.003 0.000 1.011 354 R CA -0.955 55.160 56.100 0.025 0.000 0.893 354 R CB 1.152 31.487 30.300 0.058 0.000 1.233 354 R HN 0.706 nan 8.270 nan 0.000 0.464 355 H N 0.133 119.207 119.070 0.007 0.000 2.848 355 H HA 0.277 4.833 4.556 -0.000 0.000 0.341 355 H C -0.405 174.945 175.328 0.037 0.000 1.060 355 H CA 0.364 56.422 56.048 0.015 0.000 1.444 355 H CB 1.232 30.998 29.762 0.007 0.000 1.446 355 H HN 0.262 nan 8.280 nan 0.000 0.583 356 V N 4.013 124.015 119.914 0.146 0.000 2.385 356 V HA 0.367 4.487 4.120 -0.000 0.000 0.277 356 V C 1.045 177.199 176.094 0.099 0.000 1.012 356 V CA 0.182 62.562 62.300 0.134 0.000 0.832 356 V CB 0.635 32.575 31.823 0.195 0.000 1.028 356 V HN 1.212 nan 8.190 nan 0.000 0.436 357 G N 7.215 116.064 108.800 0.083 0.000 2.651 357 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.315 357 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.315 357 G C -0.835 174.108 174.900 0.073 0.000 1.258 357 G CA 0.599 45.733 45.100 0.055 0.000 1.002 357 G HN 0.597 nan 8.290 nan 0.000 0.551 358 P HA 0.257 nan 4.420 nan 0.000 0.249 358 P C -0.225 177.098 177.300 0.039 0.000 1.229 358 P CA 0.806 63.935 63.100 0.048 0.000 0.788 358 P CB 0.203 31.920 31.700 0.028 0.000 1.072 359 D N -0.010 120.411 120.400 0.035 0.000 2.442 359 D HA 0.351 4.991 4.640 -0.000 0.000 0.254 359 D C -0.228 176.068 176.300 -0.006 0.000 1.069 359 D CA -0.594 53.415 54.000 0.015 0.000 1.017 359 D CB 2.241 43.063 40.800 0.036 0.000 1.172 359 D HN -0.161 nan 8.370 nan 0.000 0.561 360 V N -2.251 117.633 119.914 -0.051 0.000 2.680 360 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 360 V C -0.718 175.310 176.094 -0.110 0.000 1.052 360 V CA -0.837 61.388 62.300 -0.125 0.000 0.908 360 V CB 1.528 33.212 31.823 -0.231 0.000 1.001 360 V HN 0.656 nan 8.190 nan 0.000 0.431 361 C N 6.222 125.437 119.300 -0.142 0.000 2.281 361 C HA 0.732 5.192 4.460 -0.000 0.000 0.325 361 C C -0.215 174.676 174.990 -0.166 0.000 1.282 361 C CA -0.525 58.312 59.018 -0.302 0.000 1.640 361 C CB -0.558 26.971 27.740 -0.352 0.000 2.288 361 C HN 0.948 nan 8.230 nan 0.000 0.507 362 L N 7.444 128.555 121.223 -0.186 0.000 2.276 362 L HA 0.436 4.776 4.340 -0.000 0.000 0.286 362 L C 0.130 176.983 176.870 -0.028 0.000 1.024 362 L CA -0.256 54.579 54.840 -0.009 0.000 0.826 362 L CB 0.550 42.664 42.059 0.092 0.000 1.211 362 L HN 0.642 nan 8.230 nan 0.000 0.422 363 H N 4.777 123.865 119.070 0.030 0.000 2.604 363 H HA 0.516 5.072 4.556 -0.000 0.000 0.306 363 H C -0.709 174.664 175.328 0.076 0.000 1.075 363 H CA -0.339 55.725 56.048 0.027 0.000 1.357 363 H CB 1.831 31.619 29.762 0.042 0.000 1.426 363 H HN 0.346 nan 8.280 nan 0.000 0.470 364 L N 2.855 124.099 121.223 0.035 0.000 2.309 364 L HA 0.558 4.898 4.340 -0.000 0.000 0.261 364 L C -0.478 176.413 176.870 0.036 0.000 1.021 364 L CA -0.905 53.922 54.840 -0.023 0.000 0.823 364 L CB 2.206 44.102 42.059 -0.272 0.000 1.366 364 L HN 0.296 nan 8.230 nan 0.000 0.423 365 V N -0.591 119.407 119.914 0.139 0.000 2.969 365 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 365 V C 0.866 177.117 176.094 0.263 0.000 1.192 365 V CA 0.031 62.464 62.300 0.222 0.000 0.962 365 V CB 2.132 34.052 31.823 0.163 0.000 1.045 365 V HN 0.767 nan 8.190 nan 0.000 0.428 366 G N 3.923 112.856 108.800 0.222 0.000 2.507 366 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.221 366 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.221 366 G C 0.999 175.819 174.900 -0.133 0.000 1.119 366 G CA 1.024 46.015 45.100 -0.181 0.000 0.751 366 G HN 1.703 nan 8.290 nan 0.000 0.574 367 A N 0.000 122.803 122.820 -0.028 0.000 2.254 367 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 367 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 367 A CB 0.000 19.013 19.000 0.022 0.000 0.831 367 A HN 0.000 nan 8.150 nan 0.000 0.486