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 1ats_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGPAVGIDL GTTYSCVGVF QHGKVEIIAN DQGNRTTPSY VAFTDTERLI DATA SEQUENCE GDAAKNQVAM NPTNTVFDAK RLIGRRFDDA VVQSDMKHWP FMVVNDAGRP DATA SEQUENCE KVQVEYKGET KSFYPEEVSS MVLTKMKEIA EAYLGKTVTN AVVTVPAYFN DATA SEQUENCE DSQRQATKDA GTIAGLNVLR IINEPTAAAI AYGLDKKVGA ERNVLIFDLG DATA SEQUENCE GGEFDVSILT IEDGIFEVKS TAGDTHLGGE DFDNRMVNHF IAEFKRKHKK DATA SEQUENCE DISENKRAVR RLRTACERAK RTLSSSTQAS IEIDSLYEGI DFYTSITRAR DATA SEQUENCE FEELNADLFR GTLDPVEKAL RDAKLDKSQI HDIVLVGGST RIPKIQKLLQ DATA SEQUENCE DFFNGKELNK SINPDEAVAY GAAVQAAILS GD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 K N 1.244 121.644 120.400 0.000 0.000 2.578 3 K HA 0.538 4.858 4.320 -0.001 0.000 0.263 3 K C -0.429 176.170 176.600 -0.000 0.000 0.973 3 K CA 1.119 57.407 56.287 0.000 0.000 0.909 3 K CB 1.150 33.650 32.500 -0.000 0.000 1.326 3 K HN 0.665 nan 8.250 nan 0.000 0.440 4 G N 4.726 113.526 108.800 -0.000 0.000 2.981 4 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 4 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 4 G C -2.484 172.418 174.900 0.003 0.000 1.068 4 G CA -0.622 44.477 45.100 -0.001 0.000 0.806 4 G HN 0.406 nan 8.290 nan 0.000 0.568 5 P HA 0.471 nan 4.420 nan 0.000 0.269 5 P C 0.482 177.788 177.300 0.010 0.000 1.209 5 P CA 0.563 63.672 63.100 0.014 0.000 0.776 5 P CB 0.954 32.670 31.700 0.027 0.000 0.876 6 A N 2.995 125.818 122.820 0.006 0.000 2.386 6 A HA 0.448 4.767 4.320 -0.001 0.000 0.248 6 A C 0.517 178.101 177.584 0.001 0.000 1.082 6 A CA -0.386 51.651 52.037 -0.001 0.000 0.789 6 A CB -0.008 18.986 19.000 -0.010 0.000 1.025 6 A HN 0.483 nan 8.150 nan 0.000 0.490 7 V N -0.518 119.394 119.914 -0.004 0.000 2.850 7 V HA 0.896 5.016 4.120 -0.001 0.000 0.315 7 V C 0.435 176.519 176.094 -0.017 0.000 1.064 7 V CA -0.226 62.069 62.300 -0.009 0.000 0.979 7 V CB 1.447 33.265 31.823 -0.009 0.000 1.039 7 V HN 1.279 nan 8.190 nan 0.000 0.452 8 G N 2.466 111.251 108.800 -0.025 0.000 2.384 8 G HA2 0.686 4.646 3.960 -0.001 0.000 0.316 8 G HA3 0.686 4.646 3.960 -0.001 0.000 0.316 8 G C -0.813 174.071 174.900 -0.027 0.000 1.160 8 G CA -0.618 44.466 45.100 -0.028 0.000 0.936 8 G HN 0.750 nan 8.290 nan 0.000 0.455 9 I N 2.063 122.619 120.570 -0.023 0.000 2.406 9 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 9 I C -1.062 175.043 176.117 -0.020 0.000 0.999 9 I CA -0.868 60.421 61.300 -0.019 0.000 1.124 9 I CB 2.332 40.323 38.000 -0.015 0.000 1.289 9 I HN 0.364 nan 8.210 nan 0.000 0.441 10 D N 6.962 127.354 120.400 -0.013 0.000 2.329 10 D HA 0.305 4.944 4.640 -0.001 0.000 0.232 10 D C -1.117 175.180 176.300 -0.005 0.000 1.088 10 D CA -0.362 53.630 54.000 -0.014 0.000 0.835 10 D CB 1.476 42.275 40.800 -0.003 0.000 1.078 10 D HN 0.259 nan 8.370 nan 0.000 0.495 11 L N 4.953 126.167 121.223 -0.015 0.000 2.321 11 L HA 0.645 4.984 4.340 -0.001 0.000 0.272 11 L C 0.241 177.109 176.870 -0.003 0.000 1.050 11 L CA -0.259 54.579 54.840 -0.003 0.000 0.893 11 L CB 0.815 42.873 42.059 -0.002 0.000 1.272 11 L HN 0.467 nan 8.230 nan 0.000 0.435 12 G N 1.602 110.415 108.800 0.022 0.000 2.488 12 G HA2 0.351 4.310 3.960 -0.001 0.000 0.318 12 G HA3 0.351 4.310 3.960 -0.001 0.000 0.318 12 G C 0.490 175.420 174.900 0.051 0.000 1.188 12 G CA -0.079 45.041 45.100 0.034 0.000 0.944 12 G HN 0.490 nan 8.290 nan 0.000 0.495 13 T N -0.519 114.075 114.554 0.067 0.000 2.915 13 T HA -0.076 4.273 4.350 -0.001 0.000 0.269 13 T C 2.397 177.149 174.700 0.086 0.000 1.071 13 T CA 2.094 64.247 62.100 0.087 0.000 1.132 13 T CB -0.107 68.828 68.868 0.112 0.000 0.878 13 T HN 0.724 nan 8.240 nan 0.000 0.479 14 T N -2.327 112.288 114.554 0.103 0.000 3.075 14 T HA 0.275 4.625 4.350 -0.001 0.000 0.251 14 T C -0.046 174.581 174.700 -0.121 0.000 0.979 14 T CA -0.328 61.811 62.100 0.065 0.000 1.033 14 T CB 0.168 69.150 68.868 0.190 0.000 1.104 14 T HN 0.211 nan 8.240 nan 0.000 0.473 15 Y N 1.004 121.342 120.300 0.064 0.000 2.477 15 Y HA 0.753 5.302 4.550 -0.001 0.000 0.347 15 Y C -0.142 175.773 175.900 0.024 0.000 0.981 15 Y CA -1.028 57.097 58.100 0.043 0.000 1.033 15 Y CB 2.643 41.118 38.460 0.025 0.000 1.245 15 Y HN 0.073 nan 8.280 nan 0.000 0.455 16 S N 0.934 116.726 115.700 0.153 0.000 2.648 16 S HA 0.761 5.230 4.470 -0.001 0.000 0.305 16 S C -1.315 173.329 174.600 0.074 0.000 1.094 16 S CA -0.622 57.627 58.200 0.081 0.000 0.983 16 S CB 1.949 65.171 63.200 0.036 0.000 1.101 16 S HN 0.756 nan 8.310 nan 0.000 0.514 17 C N 1.607 120.929 119.300 0.037 0.000 3.082 17 C HA 0.838 5.298 4.460 -0.001 0.000 0.324 17 C C -1.225 173.762 174.990 -0.005 0.000 1.210 17 C CA -0.297 58.731 59.018 0.017 0.000 1.366 17 C CB 0.884 28.636 27.740 0.020 0.000 1.756 17 C HN 0.738 nan 8.230 nan 0.000 0.485 18 V N 4.270 124.169 119.914 -0.025 0.000 2.760 18 V HA 0.964 5.083 4.120 -0.001 0.000 0.309 18 V C 0.006 176.057 176.094 -0.071 0.000 1.077 18 V CA 0.859 63.135 62.300 -0.039 0.000 0.910 18 V CB 1.743 33.546 31.823 -0.034 0.000 1.008 18 V HN 1.399 nan 8.190 nan 0.000 0.424 19 G N 3.387 112.142 108.800 -0.075 0.000 2.605 19 G HA2 0.710 4.669 3.960 -0.001 0.000 0.296 19 G HA3 0.710 4.669 3.960 -0.001 0.000 0.296 19 G C -1.795 173.049 174.900 -0.093 0.000 1.304 19 G CA -0.536 44.494 45.100 -0.117 0.000 0.941 19 G HN 1.261 nan 8.290 nan 0.000 0.475 20 V N 1.003 120.853 119.914 -0.105 0.000 2.733 20 V HA 0.607 4.726 4.120 -0.001 0.000 0.306 20 V C -1.420 174.653 176.094 -0.035 0.000 1.084 20 V CA -0.997 61.280 62.300 -0.039 0.000 0.905 20 V CB 1.662 33.480 31.823 -0.008 0.000 1.010 20 V HN 0.720 nan 8.190 nan 0.000 0.424 21 F N 6.170 126.050 119.950 -0.117 0.000 2.600 21 F HA 0.378 4.905 4.527 -0.001 0.000 0.345 21 F C 0.578 176.332 175.800 -0.077 0.000 1.271 21 F CA 0.343 58.280 58.000 -0.105 0.000 1.138 21 F CB 0.245 39.194 39.000 -0.085 0.000 1.449 21 F HN 0.618 nan 8.300 nan 0.000 0.645 22 Q N 5.281 124.946 119.800 -0.226 0.000 2.322 22 Q HA 0.123 4.462 4.340 -0.001 0.000 0.256 22 Q C -0.244 175.590 176.000 -0.277 0.000 0.960 22 Q CA -0.879 54.748 55.803 -0.293 0.000 0.934 22 Q CB 0.333 28.871 28.738 -0.334 0.000 1.200 22 Q HN 0.724 nan 8.270 nan 0.000 0.435 23 H N 2.404 121.430 119.070 -0.074 0.000 2.099 23 H HA -0.254 4.302 4.556 -0.001 0.000 0.310 23 H C 0.646 175.867 175.328 -0.179 0.000 0.858 23 H CA 1.194 57.209 56.048 -0.056 0.000 1.024 23 H CB -1.869 27.881 29.762 -0.020 0.000 1.578 23 H HN 0.940 nan 8.280 nan 0.000 0.302 24 G N 1.237 109.946 108.800 -0.150 0.000 2.397 24 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.211 24 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.211 24 G C 0.227 174.751 174.900 -0.627 0.000 1.077 24 G CA 0.316 45.293 45.100 -0.205 0.000 0.649 24 G HN 1.038 nan 8.290 nan 0.000 0.511 25 K N -0.259 119.671 120.400 -0.785 0.000 2.395 25 K HA 0.821 5.140 4.320 -0.001 0.000 0.245 25 K C -0.922 175.208 176.600 -0.783 0.000 1.017 25 K CA -0.974 54.930 56.287 -0.638 0.000 0.852 25 K CB 2.745 35.104 32.500 -0.235 0.000 1.311 25 K HN 0.251 nan 8.250 nan 0.000 0.452 26 V N 1.809 121.418 119.914 -0.508 0.000 2.383 26 V HA 0.216 4.335 4.120 -0.001 0.000 0.275 26 V C -0.731 175.150 176.094 -0.356 0.000 1.036 26 V CA -0.548 61.464 62.300 -0.480 0.000 0.889 26 V CB 0.799 32.090 31.823 -0.887 0.000 0.985 26 V HN 0.739 nan 8.190 nan 0.000 0.459 27 E N 4.911 124.954 120.200 -0.262 0.000 2.133 27 E HA 0.489 4.838 4.350 -0.001 0.000 0.274 27 E C -0.819 175.632 176.600 -0.248 0.000 0.930 27 E CA -0.435 55.838 56.400 -0.211 0.000 0.770 27 E CB 2.190 31.791 29.700 -0.165 0.000 1.104 27 E HN 0.571 nan 8.360 nan 0.000 0.403 28 I N 4.642 125.091 120.570 -0.202 0.000 2.337 28 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 28 I C -0.047 175.925 176.117 -0.241 0.000 1.046 28 I CA -0.382 60.812 61.300 -0.177 0.000 1.324 28 I CB 0.426 38.376 38.000 -0.084 0.000 1.409 28 I HN 0.394 nan 8.210 nan 0.000 0.494 29 I N 6.814 127.214 120.570 -0.283 0.000 2.517 29 I HA 0.190 4.359 4.170 -0.001 0.000 0.285 29 I C 0.843 176.851 176.117 -0.182 0.000 1.106 29 I CA 0.060 61.154 61.300 -0.344 0.000 1.402 29 I CB 0.546 38.361 38.000 -0.308 0.000 1.399 29 I HN 0.571 nan 8.210 nan 0.000 0.535 30 A N 5.878 128.602 122.820 -0.160 0.000 2.340 30 A HA 0.438 4.758 4.320 -0.001 0.000 0.268 30 A C 0.122 177.683 177.584 -0.039 0.000 1.100 30 A CA -0.687 51.306 52.037 -0.074 0.000 0.803 30 A CB 0.346 19.314 19.000 -0.054 0.000 1.043 30 A HN 0.837 nan 8.150 nan 0.000 0.488 31 N N 0.650 119.339 118.700 -0.019 0.000 2.366 31 N HA 0.059 4.798 4.740 -0.001 0.000 0.277 31 N C 0.586 176.099 175.510 0.004 0.000 1.275 31 N CA 0.014 53.061 53.050 -0.004 0.000 0.964 31 N CB 0.143 38.628 38.487 -0.002 0.000 1.167 31 N HN 0.638 nan 8.380 nan 0.000 0.568 32 D N -1.337 119.067 120.400 0.006 0.000 2.149 32 D HA -0.282 4.357 4.640 -0.001 0.000 0.198 32 D C 0.995 177.298 176.300 0.003 0.000 0.990 32 D CA 1.389 55.394 54.000 0.007 0.000 0.839 32 D CB -0.276 40.526 40.800 0.004 0.000 0.948 32 D HN 0.738 nan 8.370 nan 0.000 0.460 33 Q N 0.011 119.811 119.800 -0.000 0.000 2.444 33 Q HA 0.108 4.447 4.340 -0.001 0.000 0.206 33 Q C 0.876 176.875 176.000 -0.002 0.000 0.948 33 Q CA 0.687 56.488 55.803 -0.002 0.000 0.946 33 Q CB 0.034 28.768 28.738 -0.006 0.000 1.027 33 Q HN 0.558 nan 8.270 nan 0.000 0.513 34 G N 0.959 109.759 108.800 -0.001 0.000 2.157 34 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.248 34 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.248 34 G C -0.367 174.528 174.900 -0.008 0.000 0.979 34 G CA 0.196 45.294 45.100 -0.003 0.000 0.650 34 G HN 0.332 nan 8.290 nan 0.000 0.529 35 N N -0.621 118.076 118.700 -0.005 0.000 2.508 35 N HA 0.639 5.378 4.740 -0.001 0.000 0.285 35 N C 1.194 176.699 175.510 -0.010 0.000 1.144 35 N CA -0.596 52.452 53.050 -0.004 0.000 0.978 35 N CB 0.687 39.183 38.487 0.015 0.000 1.180 35 N HN 0.202 nan 8.380 nan 0.000 0.484 36 R N -0.704 119.787 120.500 -0.016 0.000 2.300 36 R HA 0.108 4.447 4.340 -0.001 0.000 0.199 36 R C -0.086 176.211 176.300 -0.005 0.000 0.920 36 R CA 0.523 56.608 56.100 -0.024 0.000 1.046 36 R CB 0.106 30.386 30.300 -0.033 0.000 0.984 36 R HN 0.725 nan 8.270 nan 0.000 0.493 37 T N -1.810 112.758 114.554 0.025 0.000 2.912 37 T HA 0.358 4.708 4.350 -0.001 0.000 0.299 37 T C -0.319 174.483 174.700 0.170 0.000 1.052 37 T CA -0.861 61.291 62.100 0.088 0.000 0.996 37 T CB 2.363 71.269 68.868 0.064 0.000 1.070 37 T HN 0.005 nan 8.240 nan 0.000 0.465 38 T N 0.181 114.838 114.554 0.172 0.000 2.841 38 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 38 T C -3.115 171.614 174.700 0.048 0.000 1.000 38 T CA -2.380 59.790 62.100 0.117 0.000 0.977 38 T CB 1.266 70.154 68.868 0.032 0.000 0.979 38 T HN 0.389 nan 8.240 nan 0.000 0.446 39 P HA 0.163 nan 4.420 nan 0.000 0.267 39 P C -0.088 177.160 177.300 -0.086 0.000 1.200 39 P CA -0.172 62.683 63.100 -0.408 0.000 0.772 39 P CB 0.338 31.747 31.700 -0.485 0.000 0.855 40 S N 1.675 117.358 115.700 -0.029 0.000 3.697 40 S HA 0.192 4.661 4.470 -0.001 0.000 0.207 40 S C -0.465 174.138 174.600 0.005 0.000 1.459 40 S CA 0.056 58.253 58.200 -0.006 0.000 1.122 40 S CB -1.196 61.990 63.200 -0.023 0.000 1.311 40 S HN 0.312 nan 8.310 nan 0.000 0.487 41 Y N 0.430 120.637 120.300 -0.156 0.000 2.377 41 Y HA 0.576 5.125 4.550 -0.001 0.000 0.339 41 Y C 0.061 175.841 175.900 -0.200 0.000 1.011 41 Y CA -0.999 57.018 58.100 -0.138 0.000 1.093 41 Y CB 1.361 39.747 38.460 -0.124 0.000 1.201 41 Y HN 0.009 nan 8.280 nan 0.000 0.455 42 V N 2.685 122.490 119.914 -0.182 0.000 2.709 42 V HA 0.900 5.019 4.120 -0.001 0.000 0.308 42 V C -0.698 175.112 176.094 -0.473 0.000 1.062 42 V CA -0.956 61.117 62.300 -0.378 0.000 0.901 42 V CB 1.628 33.160 31.823 -0.486 0.000 1.003 42 V HN 0.844 nan 8.190 nan 0.000 0.425 43 A N 3.786 126.254 122.820 -0.587 0.000 2.435 43 A HA 0.960 5.279 4.320 -0.001 0.000 0.304 43 A C -1.539 175.638 177.584 -0.680 0.000 1.064 43 A CA -0.399 51.362 52.037 -0.460 0.000 0.727 43 A CB 1.365 20.278 19.000 -0.145 0.000 1.284 43 A HN 0.609 nan 8.150 nan 0.000 0.415 44 F N 1.251 121.196 119.950 -0.007 0.000 2.477 44 F HA 0.594 5.120 4.527 -0.002 0.000 0.335 44 F C 0.986 176.894 175.800 0.180 0.000 1.130 44 F CA -0.127 57.925 58.000 0.087 0.000 0.948 44 F CB 2.485 41.523 39.000 0.063 0.000 1.154 44 F HN 0.725 nan 8.300 nan 0.000 0.439 45 T N -2.478 112.302 114.554 0.376 0.000 2.804 45 T HA 0.331 4.680 4.350 -0.001 0.000 0.272 45 T C 0.576 175.380 174.700 0.172 0.000 0.986 45 T CA -0.675 61.560 62.100 0.225 0.000 0.999 45 T CB 1.359 70.307 68.868 0.133 0.000 1.307 45 T HN 0.351 nan 8.240 nan 0.000 0.586 46 D N 0.006 120.447 120.400 0.069 0.000 2.183 46 D HA 0.022 4.661 4.640 -0.001 0.000 0.203 46 D C 1.731 177.989 176.300 -0.070 0.000 0.969 46 D CA 1.267 55.257 54.000 -0.016 0.000 0.842 46 D CB -0.065 40.733 40.800 -0.003 0.000 0.957 46 D HN 0.665 nan 8.370 nan 0.000 0.484 47 T N -0.737 113.812 114.554 -0.009 0.000 2.971 47 T HA 0.049 4.398 4.350 -0.001 0.000 0.252 47 T C 0.171 174.900 174.700 0.048 0.000 1.022 47 T CA -0.024 62.070 62.100 -0.010 0.000 0.980 47 T CB 0.496 69.369 68.868 0.008 0.000 1.044 47 T HN 0.305 nan 8.240 nan 0.000 0.501 48 E N -0.159 120.130 120.200 0.149 0.000 2.447 48 E HA 0.418 4.767 4.350 -0.001 0.000 0.279 48 E C -1.248 175.572 176.600 0.367 0.000 1.053 48 E CA -1.194 55.355 56.400 0.249 0.000 0.840 48 E CB 1.400 31.171 29.700 0.117 0.000 1.409 48 E HN 0.010 nan 8.360 nan 0.000 0.461 49 R N 1.438 122.060 120.500 0.203 0.000 2.337 49 R HA 0.349 4.689 4.340 -0.001 0.000 0.319 49 R C -1.321 174.895 176.300 -0.139 0.000 0.954 49 R CA -0.667 55.390 56.100 -0.071 0.000 0.840 49 R CB 0.667 30.882 30.300 -0.142 0.000 1.164 49 R HN 0.328 nan 8.270 nan 0.000 0.472 50 L N 6.045 127.139 121.223 -0.215 0.000 2.295 50 L HA 0.497 4.836 4.340 -0.001 0.000 0.285 50 L C -0.123 176.621 176.870 -0.211 0.000 1.035 50 L CA -0.777 53.968 54.840 -0.159 0.000 0.806 50 L CB 1.262 43.259 42.059 -0.105 0.000 1.214 50 L HN 0.551 nan 8.230 nan 0.000 0.426 51 I N 1.455 121.937 120.570 -0.146 0.000 2.569 51 I HA 0.735 4.904 4.170 -0.001 0.000 0.296 51 I C 0.834 176.903 176.117 -0.081 0.000 1.028 51 I CA -0.273 60.946 61.300 -0.134 0.000 1.082 51 I CB 1.100 39.026 38.000 -0.124 0.000 1.264 51 I HN 0.731 nan 8.210 nan 0.000 0.429 52 G N 5.709 114.472 108.800 -0.061 0.000 2.514 52 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.265 52 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.265 52 G C 0.592 175.450 174.900 -0.070 0.000 1.150 52 G CA 0.362 45.432 45.100 -0.049 0.000 0.959 52 G HN 0.533 nan 8.290 nan 0.000 0.556 53 D N 0.854 121.217 120.400 -0.062 0.000 2.123 53 D HA -0.017 4.623 4.640 -0.001 0.000 0.196 53 D C 2.827 179.080 176.300 -0.078 0.000 0.992 53 D CA 2.066 56.021 54.000 -0.074 0.000 0.833 53 D CB -0.545 40.232 40.800 -0.039 0.000 0.954 53 D HN 0.766 nan 8.370 nan 0.000 0.455 54 A N 1.060 123.845 122.820 -0.058 0.000 2.019 54 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 54 A C 2.284 179.835 177.584 -0.054 0.000 1.164 54 A CA 1.955 53.962 52.037 -0.049 0.000 0.644 54 A CB -0.363 18.614 19.000 -0.040 0.000 0.805 54 A HN 0.256 nan 8.150 nan 0.000 0.449 55 A N -0.072 122.711 122.820 -0.063 0.000 1.874 55 A HA -0.028 4.291 4.320 -0.001 0.000 0.214 55 A C 2.052 179.618 177.584 -0.029 0.000 1.189 55 A CA 2.027 54.042 52.037 -0.036 0.000 0.615 55 A CB -0.368 18.619 19.000 -0.022 0.000 0.830 55 A HN 0.420 nan 8.150 nan 0.000 0.443 56 K N 0.711 121.009 120.400 -0.170 0.000 2.097 56 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 56 K C 1.103 177.568 176.600 -0.225 0.000 1.049 56 K CA 1.753 57.776 56.287 -0.440 0.000 0.933 56 K CB -0.387 31.684 32.500 -0.715 0.000 0.717 56 K HN 0.373 nan 8.250 nan 0.000 0.442 57 N N 0.634 119.252 118.700 -0.137 0.000 2.571 57 N HA -0.089 4.650 4.740 -0.001 0.000 0.189 57 N C 0.390 175.877 175.510 -0.038 0.000 1.154 57 N CA 0.893 53.896 53.050 -0.078 0.000 0.907 57 N CB 0.251 38.704 38.487 -0.058 0.000 0.977 57 N HN 0.581 nan 8.380 nan 0.000 0.449 58 Q N -1.990 117.798 119.800 -0.020 0.000 2.127 58 Q HA 0.253 4.592 4.340 -0.001 0.000 0.222 58 Q C 1.163 177.191 176.000 0.046 0.000 0.794 58 Q CA -0.136 55.675 55.803 0.013 0.000 1.010 58 Q CB -0.267 28.481 28.738 0.016 0.000 1.170 58 Q HN -0.059 nan 8.270 nan 0.000 0.479 59 V N 0.978 120.926 119.914 0.056 0.000 2.324 59 V HA -0.297 3.822 4.120 -0.001 0.000 0.250 59 V C 2.171 178.335 176.094 0.117 0.000 1.060 59 V CA 2.505 64.880 62.300 0.125 0.000 1.042 59 V CB -0.664 31.256 31.823 0.161 0.000 0.650 59 V HN 0.585 nan 8.190 nan 0.000 0.450 60 A N -1.186 121.679 122.820 0.075 0.000 2.024 60 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 60 A C 2.227 179.853 177.584 0.071 0.000 1.164 60 A CA 2.408 54.488 52.037 0.070 0.000 0.643 60 A CB -0.466 18.561 19.000 0.045 0.000 0.806 60 A HN 0.616 nan 8.150 nan 0.000 0.451 61 M N -1.780 117.860 119.600 0.066 0.000 2.325 61 M HA 0.028 4.507 4.480 -0.001 0.000 0.265 61 M C 1.062 177.409 176.300 0.078 0.000 1.094 61 M CA 0.927 56.264 55.300 0.063 0.000 1.161 61 M CB 0.240 32.870 32.600 0.050 0.000 1.358 61 M HN 0.517 nan 8.290 nan 0.000 0.446 62 N N 0.290 119.047 118.700 0.094 0.000 2.699 62 N HA 0.156 4.895 4.740 -0.001 0.000 0.317 62 N C -2.148 173.451 175.510 0.148 0.000 1.661 62 N CA -1.425 51.692 53.050 0.111 0.000 0.979 62 N CB 0.828 39.377 38.487 0.103 0.000 1.329 62 N HN 0.031 nan 8.380 nan 0.000 0.497 63 P HA -0.192 nan 4.420 nan 0.000 0.215 63 P C 1.294 178.729 177.300 0.225 0.000 1.157 63 P CA 1.757 64.985 63.100 0.214 0.000 0.874 63 P CB -0.141 31.671 31.700 0.187 0.000 0.790 64 T N -3.382 111.279 114.554 0.178 0.000 3.007 64 T HA -0.017 4.332 4.350 -0.001 0.000 0.270 64 T C 1.271 176.087 174.700 0.192 0.000 1.107 64 T CA 0.870 63.079 62.100 0.181 0.000 1.118 64 T CB -0.713 68.235 68.868 0.134 0.000 0.889 64 T HN 0.081 nan 8.240 nan 0.000 0.506 65 N N 0.920 119.728 118.700 0.181 0.000 2.235 65 N HA 0.145 4.884 4.740 -0.001 0.000 0.231 65 N C -0.709 174.898 175.510 0.162 0.000 1.177 65 N CA -0.020 53.150 53.050 0.200 0.000 0.874 65 N CB 1.149 39.769 38.487 0.222 0.000 1.097 65 N HN 0.314 nan 8.380 nan 0.000 0.518 66 T N 1.054 115.682 114.554 0.124 0.000 2.809 66 T HA 0.373 4.722 4.350 -0.001 0.000 0.296 66 T C 0.184 174.820 174.700 -0.107 0.000 1.015 66 T CA -0.360 61.784 62.100 0.072 0.000 0.954 66 T CB 2.004 71.008 68.868 0.226 0.000 0.950 66 T HN -0.255 nan 8.240 nan 0.000 0.450 67 V N 5.735 125.422 119.914 -0.379 0.000 2.539 67 V HA 0.807 4.926 4.120 -0.001 0.000 0.292 67 V C -0.329 175.280 176.094 -0.809 0.000 1.045 67 V CA -0.619 61.120 62.300 -0.935 0.000 0.945 67 V CB 0.500 31.857 31.823 -0.778 0.000 0.993 67 V HN 0.868 nan 8.190 nan 0.000 0.464 68 F N 0.307 119.680 119.950 -0.961 0.000 2.779 68 F HA 0.691 5.218 4.527 -0.001 0.000 0.316 68 F C -0.125 175.352 175.800 -0.539 0.000 1.164 68 F CA -1.441 56.065 58.000 -0.823 0.000 0.924 68 F CB 0.959 39.198 39.000 -1.268 0.000 1.348 68 F HN 0.399 nan 8.300 nan 0.000 0.467 69 D N -0.297 120.090 120.400 -0.022 0.000 3.041 69 D HA -0.179 4.460 4.640 -0.001 0.000 0.220 69 D C 1.295 177.532 176.300 -0.105 0.000 1.157 69 D CA 1.158 55.192 54.000 0.056 0.000 0.876 69 D CB -1.156 39.809 40.800 0.276 0.000 1.107 69 D HN 0.979 nan 8.370 nan 0.000 0.422 70 A N 0.125 122.827 122.820 -0.196 0.000 2.019 70 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 70 A C 2.010 179.599 177.584 0.007 0.000 1.164 70 A CA 2.027 53.970 52.037 -0.156 0.000 0.644 70 A CB -0.269 18.626 19.000 -0.175 0.000 0.805 70 A HN 0.324 nan 8.150 nan 0.000 0.449 71 K N -0.233 120.209 120.400 0.069 0.000 2.362 71 K HA -0.059 4.261 4.320 -0.001 0.000 0.200 71 K C 1.751 178.494 176.600 0.238 0.000 1.046 71 K CA 0.863 57.252 56.287 0.170 0.000 0.952 71 K CB -0.097 32.508 32.500 0.175 0.000 0.753 71 K HN 0.457 nan 8.250 nan 0.000 0.466 72 R N -0.273 120.376 120.500 0.248 0.000 2.313 72 R HA 0.027 4.367 4.340 -0.001 0.000 0.199 72 R C 0.912 177.388 176.300 0.293 0.000 0.958 72 R CA 0.140 56.435 56.100 0.324 0.000 1.047 72 R CB 0.268 30.863 30.300 0.490 0.000 0.955 72 R HN 0.124 nan 8.270 nan 0.000 0.481 73 L N -0.057 121.291 121.223 0.208 0.000 2.624 73 L HA 0.238 4.577 4.340 -0.001 0.000 0.222 73 L C 0.870 177.786 176.870 0.077 0.000 1.046 73 L CA -0.043 54.895 54.840 0.164 0.000 0.872 73 L CB -0.139 42.009 42.059 0.149 0.000 1.190 73 L HN 0.041 nan 8.230 nan 0.000 0.487 74 I N 1.058 121.657 120.570 0.047 0.000 2.996 74 I HA 0.033 4.203 4.170 -0.001 0.000 0.310 74 I C 1.447 177.500 176.117 -0.107 0.000 1.225 74 I CA 1.467 62.761 61.300 -0.010 0.000 1.442 74 I CB 0.212 38.220 38.000 0.014 0.000 1.334 74 I HN 0.613 nan 8.210 nan 0.000 0.550 75 G N 5.722 114.471 108.800 -0.084 0.000 2.168 75 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.263 75 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.263 75 G C 0.493 175.344 174.900 -0.082 0.000 0.977 75 G CA 0.300 45.329 45.100 -0.118 0.000 0.659 75 G HN 0.660 nan 8.290 nan 0.000 0.533 76 R N -0.579 119.903 120.500 -0.030 0.000 2.691 76 R HA 0.660 4.999 4.340 -0.001 0.000 0.259 76 R C 0.263 176.594 176.300 0.052 0.000 1.048 76 R CA -0.947 55.157 56.100 0.007 0.000 1.086 76 R CB 0.683 30.999 30.300 0.027 0.000 1.166 76 R HN 0.050 nan 8.270 nan 0.000 0.526 77 R N 1.254 121.791 120.500 0.061 0.000 2.407 77 R HA 0.104 4.443 4.340 -0.001 0.000 0.303 77 R C 0.837 177.224 176.300 0.145 0.000 0.981 77 R CA -0.286 55.877 56.100 0.106 0.000 0.905 77 R CB 0.841 31.190 30.300 0.082 0.000 1.099 77 R HN 0.599 nan 8.270 nan 0.000 0.459 78 F N 3.205 123.190 119.950 0.059 0.000 2.115 78 F HA -0.259 4.267 4.527 -0.002 0.000 0.300 78 F C 1.646 177.473 175.800 0.045 0.000 1.092 78 F CA 2.206 60.245 58.000 0.064 0.000 1.245 78 F CB 0.163 39.200 39.000 0.061 0.000 0.995 78 F HN 0.596 nan 8.300 nan 0.000 0.481 79 D N -0.255 120.316 120.400 0.285 0.000 2.378 79 D HA -0.125 4.514 4.640 -0.001 0.000 0.227 79 D C 0.057 176.388 176.300 0.052 0.000 1.012 79 D CA 0.501 54.607 54.000 0.177 0.000 0.905 79 D CB -1.233 39.669 40.800 0.170 0.000 0.895 79 D HN 0.505 nan 8.370 nan 0.000 0.532 80 D N -0.299 120.111 120.400 0.016 0.000 2.256 80 D HA 0.344 4.983 4.640 -0.001 0.000 0.250 80 D C 1.332 177.609 176.300 -0.038 0.000 1.093 80 D CA -0.442 53.556 54.000 -0.002 0.000 0.882 80 D CB 1.622 42.428 40.800 0.011 0.000 1.185 80 D HN -0.077 nan 8.370 nan 0.000 0.437 81 A N 2.565 125.368 122.820 -0.028 0.000 1.958 81 A HA -0.208 4.111 4.320 -0.001 0.000 0.221 81 A C 2.113 179.663 177.584 -0.056 0.000 1.178 81 A CA 1.827 53.838 52.037 -0.043 0.000 0.642 81 A CB -0.954 18.029 19.000 -0.028 0.000 0.816 81 A HN 0.523 nan 8.150 nan 0.000 0.453 82 V N -0.696 119.199 119.914 -0.031 0.000 2.343 82 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 82 V C 2.564 178.626 176.094 -0.053 0.000 1.051 82 V CA 1.976 64.267 62.300 -0.015 0.000 1.036 82 V CB -0.698 31.145 31.823 0.035 0.000 0.654 82 V HN 0.407 nan 8.190 nan 0.000 0.451 83 V N -0.581 119.293 119.914 -0.067 0.000 2.270 83 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 83 V C 2.605 178.556 176.094 -0.239 0.000 1.043 83 V CA 1.731 63.960 62.300 -0.118 0.000 1.014 83 V CB -0.713 31.029 31.823 -0.135 0.000 0.645 83 V HN 0.496 nan 8.190 nan 0.000 0.447 84 Q N 0.098 119.756 119.800 -0.237 0.000 2.112 84 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 84 Q C 2.516 178.381 176.000 -0.226 0.000 0.987 84 Q CA 2.218 57.876 55.803 -0.242 0.000 0.858 84 Q CB -0.662 27.979 28.738 -0.161 0.000 0.905 84 Q HN 0.650 nan 8.270 nan 0.000 0.420 85 S N 1.220 116.810 115.700 -0.183 0.000 2.355 85 S HA -0.119 4.350 4.470 -0.001 0.000 0.222 85 S C 1.505 175.982 174.600 -0.204 0.000 1.031 85 S CA 1.235 59.340 58.200 -0.158 0.000 0.993 85 S CB -0.209 62.923 63.200 -0.114 0.000 0.859 85 S HN 0.325 nan 8.310 nan 0.000 0.453 86 D N 1.632 121.845 120.400 -0.312 0.000 2.123 86 D HA -0.054 4.585 4.640 -0.001 0.000 0.196 86 D C 1.888 177.613 176.300 -0.957 0.000 0.992 86 D CA 0.979 54.630 54.000 -0.581 0.000 0.833 86 D CB -0.374 39.981 40.800 -0.742 0.000 0.954 86 D HN 0.322 nan 8.370 nan 0.000 0.455 87 M N 0.044 119.176 119.600 -0.780 0.000 2.143 87 M HA -0.208 4.271 4.480 -0.001 0.000 0.258 87 M C 1.679 177.707 176.300 -0.454 0.000 1.071 87 M CA 1.106 56.104 55.300 -0.504 0.000 1.088 87 M CB -0.202 32.246 32.600 -0.254 0.000 1.360 87 M HN -0.169 nan 8.290 nan 0.000 0.404 88 K N 0.092 120.145 120.400 -0.579 0.000 2.616 88 K HA -0.081 4.238 4.320 -0.001 0.000 0.192 88 K C 0.447 176.486 176.600 -0.935 0.000 1.031 88 K CA 0.943 56.811 56.287 -0.699 0.000 1.004 88 K CB -0.441 31.647 32.500 -0.687 0.000 0.810 88 K HN 0.533 nan 8.250 nan 0.000 0.497 89 H N -2.544 116.344 119.070 -0.303 0.000 3.182 89 H HA 0.093 4.648 4.556 -0.002 0.000 0.254 89 H C -0.653 174.634 175.328 -0.069 0.000 1.197 89 H CA -0.461 55.477 56.048 -0.183 0.000 1.061 89 H CB 0.087 29.736 29.762 -0.188 0.000 1.722 89 H HN 0.011 nan 8.280 nan 0.000 0.662 90 W N 2.924 124.111 121.300 -0.188 0.000 2.469 90 W HA 0.308 4.968 4.660 -0.001 0.000 0.320 90 W C -1.740 174.501 176.519 -0.463 0.000 1.086 90 W CA -2.605 54.439 57.345 -0.501 0.000 1.211 90 W CB 1.123 29.951 29.460 -1.054 0.000 1.298 90 W HN -0.015 nan 8.180 nan 0.000 0.525 91 P HA -0.074 nan 4.420 nan 0.000 0.222 91 P C 0.202 177.501 177.300 -0.001 0.000 1.153 91 P CA 0.952 64.068 63.100 0.027 0.000 0.798 91 P CB 0.019 31.841 31.700 0.203 0.000 0.796 92 F N -1.384 118.575 119.950 0.015 0.000 2.378 92 F HA 0.597 5.124 4.527 -0.001 0.000 0.319 92 F C 0.582 176.402 175.800 0.033 0.000 1.155 92 F CA -1.939 56.047 58.000 -0.023 0.000 1.157 92 F CB -0.177 38.731 39.000 -0.154 0.000 1.252 92 F HN -0.329 nan 8.300 nan 0.000 0.550 93 M N 2.120 121.860 119.600 0.234 0.000 2.233 93 M HA 0.562 5.041 4.480 -0.001 0.000 0.355 93 M C -1.521 174.919 176.300 0.233 0.000 1.191 93 M CA -0.229 55.171 55.300 0.168 0.000 1.101 93 M CB 1.190 33.863 32.600 0.123 0.000 1.592 93 M HN 0.484 nan 8.290 nan 0.000 0.461 94 V N 5.759 125.808 119.914 0.225 0.000 2.444 94 V HA 0.641 4.760 4.120 -0.001 0.000 0.294 94 V C -0.719 175.576 176.094 0.334 0.000 1.022 94 V CA -0.746 61.724 62.300 0.285 0.000 0.850 94 V CB 1.456 33.471 31.823 0.319 0.000 0.992 94 V HN 0.748 nan 8.190 nan 0.000 0.426 95 V N 3.967 124.052 119.914 0.285 0.000 3.103 95 V HA 0.658 4.777 4.120 -0.001 0.000 0.318 95 V C -0.640 175.511 176.094 0.096 0.000 1.114 95 V CA -0.717 61.691 62.300 0.180 0.000 1.020 95 V CB 2.493 34.337 31.823 0.034 0.000 1.085 95 V HN 0.933 nan 8.190 nan 0.000 0.446 96 N N 2.420 120.915 118.700 -0.343 0.000 2.408 96 N HA 0.376 5.116 4.740 -0.001 0.000 0.280 96 N C -1.615 173.746 175.510 -0.249 0.000 1.002 96 N CA -0.268 52.429 53.050 -0.588 0.000 0.907 96 N CB 1.512 39.181 38.487 -1.363 0.000 1.161 96 N HN 0.711 nan 8.380 nan 0.000 0.488 97 D N 2.698 123.042 120.400 -0.094 0.000 2.421 97 D HA 0.480 5.120 4.640 -0.001 0.000 0.254 97 D C -0.182 176.135 176.300 0.029 0.000 1.238 97 D CA -0.031 53.950 54.000 -0.031 0.000 0.919 97 D CB 0.469 41.265 40.800 -0.006 0.000 1.152 97 D HN 0.686 nan 8.370 nan 0.000 0.552 98 A N 2.844 125.657 122.820 -0.012 0.000 2.860 98 A HA 0.072 4.391 4.320 -0.001 0.000 0.267 98 A C 1.560 179.158 177.584 0.023 0.000 1.421 98 A CA 1.587 53.629 52.037 0.008 0.000 0.831 98 A CB -2.014 17.005 19.000 0.032 0.000 1.041 98 A HN 1.796 nan 8.150 nan 0.000 0.623 99 G N -2.760 106.046 108.800 0.010 0.000 2.157 99 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.239 99 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.239 99 G C 0.025 175.015 174.900 0.151 0.000 0.982 99 G CA 0.609 45.750 45.100 0.068 0.000 0.650 99 G HN 1.123 nan 8.290 nan 0.000 0.527 100 R N 0.422 121.017 120.500 0.158 0.000 2.514 100 R HA 0.478 4.817 4.340 -0.001 0.000 0.301 100 R C -2.807 173.679 176.300 0.309 0.000 0.962 100 R CA -1.809 54.429 56.100 0.231 0.000 0.882 100 R CB 1.861 32.310 30.300 0.249 0.000 1.143 100 R HN 0.071 nan 8.270 nan 0.000 0.452 101 P HA 0.216 nan 4.420 nan 0.000 0.278 101 P C -0.997 176.467 177.300 0.275 0.000 1.238 101 P CA -0.253 63.089 63.100 0.402 0.000 0.794 101 P CB 0.828 32.712 31.700 0.306 0.000 0.955 102 K N 1.039 121.558 120.400 0.199 0.000 2.513 102 K HA 0.374 4.693 4.320 -0.001 0.000 0.251 102 K C -1.426 175.221 176.600 0.079 0.000 0.939 102 K CA -1.007 55.309 56.287 0.047 0.000 0.793 102 K CB 2.727 35.147 32.500 -0.134 0.000 1.241 102 K HN 0.137 nan 8.250 nan 0.000 0.431 103 V N 3.935 123.884 119.914 0.057 0.000 2.427 103 V HA 0.080 4.200 4.120 -0.001 0.000 0.268 103 V C -0.312 175.810 176.094 0.047 0.000 1.046 103 V CA 0.050 62.390 62.300 0.066 0.000 0.970 103 V CB 1.028 32.811 31.823 -0.066 0.000 1.001 103 V HN 0.631 nan 8.190 nan 0.000 0.476 104 Q N 4.708 124.550 119.800 0.069 0.000 2.279 104 Q HA 0.503 4.843 4.340 -0.001 0.000 0.256 104 Q C -0.774 175.251 176.000 0.042 0.000 0.937 104 Q CA -0.017 55.803 55.803 0.028 0.000 0.933 104 Q CB 1.950 30.708 28.738 0.034 0.000 1.189 104 Q HN 0.670 nan 8.270 nan 0.000 0.417 105 V N 2.487 122.397 119.914 -0.006 0.000 3.167 105 V HA 0.377 4.496 4.120 -0.001 0.000 0.310 105 V C -1.398 174.695 176.094 -0.002 0.000 1.207 105 V CA -0.607 61.695 62.300 0.004 0.000 1.059 105 V CB 2.747 34.526 31.823 -0.074 0.000 1.079 105 V HN 0.737 nan 8.190 nan 0.000 0.446 106 E N 1.913 122.151 120.200 0.063 0.000 2.185 106 E HA 0.317 4.666 4.350 -0.001 0.000 0.261 106 E C -2.124 174.590 176.600 0.189 0.000 0.879 106 E CA -0.422 56.030 56.400 0.087 0.000 0.756 106 E CB 2.189 31.938 29.700 0.082 0.000 1.152 106 E HN 0.514 nan 8.360 nan 0.000 0.416 107 Y N 3.031 123.328 120.300 -0.005 0.000 2.345 107 Y HA 0.167 4.716 4.550 -0.001 0.000 0.331 107 Y C -0.341 175.587 175.900 0.047 0.000 0.959 107 Y CA -1.303 56.830 58.100 0.056 0.000 1.204 107 Y CB 0.499 38.968 38.460 0.016 0.000 1.135 107 Y HN 0.515 nan 8.280 nan 0.000 0.477 108 K N 4.698 124.968 120.400 -0.215 0.000 3.150 108 K HA -0.233 4.086 4.320 -0.001 0.000 0.267 108 K C 1.015 177.549 176.600 -0.110 0.000 1.028 108 K CA 0.809 56.944 56.287 -0.253 0.000 0.753 108 K CB -1.592 30.631 32.500 -0.462 0.000 1.288 108 K HN 1.268 nan 8.250 nan 0.000 0.473 109 G N -0.386 108.392 108.800 -0.038 0.000 2.435 109 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.245 109 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.245 109 G C 0.046 174.938 174.900 -0.013 0.000 1.073 109 G CA 0.576 45.666 45.100 -0.018 0.000 0.638 109 G HN 0.385 nan 8.290 nan 0.000 0.521 110 E N 2.158 122.344 120.200 -0.023 0.000 2.316 110 E HA 0.409 4.758 4.350 -0.001 0.000 0.275 110 E C 0.210 176.810 176.600 0.000 0.000 1.029 110 E CA 0.213 56.604 56.400 -0.016 0.000 0.871 110 E CB 0.709 30.397 29.700 -0.020 0.000 1.022 110 E HN 0.316 nan 8.360 nan 0.000 0.418 111 T N 5.080 119.623 114.554 -0.018 0.000 2.832 111 T HA 0.288 4.637 4.350 -0.001 0.000 0.296 111 T C 0.310 174.967 174.700 -0.071 0.000 0.968 111 T CA -0.500 61.583 62.100 -0.028 0.000 1.107 111 T CB 0.903 69.753 68.868 -0.030 0.000 0.916 111 T HN 0.106 nan 8.240 nan 0.000 0.517 112 K N 1.525 121.863 120.400 -0.102 0.000 2.372 112 K HA 0.803 5.123 4.320 -0.001 0.000 0.251 112 K C -0.564 175.890 176.600 -0.242 0.000 1.055 112 K CA -0.933 55.221 56.287 -0.222 0.000 0.879 112 K CB 2.065 34.401 32.500 -0.274 0.000 1.384 112 K HN 0.730 nan 8.250 nan 0.000 0.465 113 S N -0.161 115.283 115.700 -0.426 0.000 2.542 113 S HA 0.751 5.220 4.470 -0.001 0.000 0.276 113 S C -1.414 172.867 174.600 -0.532 0.000 1.148 113 S CA -0.865 57.158 58.200 -0.294 0.000 0.886 113 S CB 0.532 63.600 63.200 -0.219 0.000 1.109 113 S HN 0.332 nan 8.310 nan 0.000 0.458 114 F N 0.596 120.389 119.950 -0.261 0.000 2.603 114 F HA 0.640 5.166 4.527 -0.003 0.000 0.317 114 F C -0.617 175.054 175.800 -0.215 0.000 1.066 114 F CA -1.025 56.833 58.000 -0.237 0.000 0.941 114 F CB 1.013 39.925 39.000 -0.146 0.000 1.291 114 F HN 0.613 nan 8.300 nan 0.000 0.472 115 Y N 1.833 122.228 120.300 0.159 0.000 2.304 115 Y HA 0.254 4.804 4.550 0.000 0.000 0.327 115 Y C -1.463 174.479 175.900 0.071 0.000 1.209 115 Y CA -1.828 56.324 58.100 0.087 0.000 1.299 115 Y CB 0.299 38.792 38.460 0.056 0.000 1.249 115 Y HN 0.333 nan 8.280 nan 0.000 0.519 116 P HA -0.246 nan 4.420 nan 0.000 0.216 116 P C 1.211 178.552 177.300 0.067 0.000 1.154 116 P CA 2.188 65.340 63.100 0.086 0.000 0.865 116 P CB 0.237 31.984 31.700 0.079 0.000 0.789 117 E N 0.305 120.562 120.200 0.095 0.000 2.265 117 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 117 E C 1.526 178.168 176.600 0.070 0.000 0.996 117 E CA 1.284 57.721 56.400 0.061 0.000 0.832 117 E CB -0.908 28.815 29.700 0.038 0.000 0.756 117 E HN 0.420 nan 8.360 nan 0.000 0.491 118 E N 0.815 121.090 120.200 0.126 0.000 2.158 118 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 118 E C 2.302 178.899 176.600 -0.005 0.000 0.982 118 E CA 0.874 57.348 56.400 0.123 0.000 0.823 118 E CB 0.165 30.044 29.700 0.298 0.000 0.766 118 E HN 0.097 nan 8.360 nan 0.000 0.468 119 V N 1.056 120.940 119.914 -0.051 0.000 2.307 119 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 119 V C 2.232 178.253 176.094 -0.122 0.000 1.045 119 V CA 1.815 64.019 62.300 -0.160 0.000 1.024 119 V CB -0.415 31.295 31.823 -0.188 0.000 0.651 119 V HN 0.177 nan 8.190 nan 0.000 0.449 120 S N 0.982 116.642 115.700 -0.066 0.000 2.383 120 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 120 S C 2.236 176.814 174.600 -0.036 0.000 1.026 120 S CA 1.594 59.767 58.200 -0.045 0.000 0.981 120 S CB -0.415 62.780 63.200 -0.008 0.000 0.818 120 S HN 0.819 nan 8.310 nan 0.000 0.472 121 S N 1.943 117.630 115.700 -0.022 0.000 2.419 121 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 121 S C 1.807 176.387 174.600 -0.033 0.000 1.019 121 S CA 1.023 59.214 58.200 -0.014 0.000 0.982 121 S CB -0.571 62.635 63.200 0.008 0.000 0.789 121 S HN 0.419 nan 8.310 nan 0.000 0.490 122 M N 0.951 120.513 119.600 -0.065 0.000 2.132 122 M HA -0.026 4.453 4.480 -0.001 0.000 0.263 122 M C 2.235 178.485 176.300 -0.082 0.000 1.065 122 M CA 1.243 56.489 55.300 -0.090 0.000 1.122 122 M CB -0.649 31.856 32.600 -0.158 0.000 1.365 122 M HN 0.245 nan 8.290 nan 0.000 0.411 123 V N 0.360 120.226 119.914 -0.081 0.000 2.427 123 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 123 V C 2.298 178.369 176.094 -0.038 0.000 1.051 123 V CA 1.260 63.523 62.300 -0.062 0.000 1.048 123 V CB -0.652 31.137 31.823 -0.057 0.000 0.666 123 V HN 0.330 nan 8.190 nan 0.000 0.456 124 L N 0.117 121.321 121.223 -0.031 0.000 2.083 124 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 124 L C 2.594 179.454 176.870 -0.017 0.000 1.083 124 L CA 2.195 57.024 54.840 -0.019 0.000 0.752 124 L CB -1.305 40.747 42.059 -0.012 0.000 0.899 124 L HN 0.341 nan 8.230 nan 0.000 0.433 125 T N -1.306 113.234 114.554 -0.022 0.000 2.788 125 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 125 T C 1.957 176.646 174.700 -0.018 0.000 1.044 125 T CA 1.375 63.465 62.100 -0.017 0.000 1.139 125 T CB -0.057 68.799 68.868 -0.020 0.000 0.867 125 T HN 0.058 nan 8.240 nan 0.000 0.454 126 K N 1.046 121.430 120.400 -0.027 0.000 2.057 126 K HA 0.027 4.346 4.320 -0.001 0.000 0.207 126 K C 2.136 178.727 176.600 -0.015 0.000 1.049 126 K CA 1.222 57.494 56.287 -0.025 0.000 0.931 126 K CB -0.361 32.117 32.500 -0.036 0.000 0.714 126 K HN 0.123 nan 8.250 nan 0.000 0.440 127 M N 0.919 120.510 119.600 -0.014 0.000 2.086 127 M HA -0.113 4.366 4.480 -0.001 0.000 0.261 127 M C 2.119 178.415 176.300 -0.006 0.000 1.067 127 M CA 1.728 57.021 55.300 -0.010 0.000 1.116 127 M CB -1.091 31.503 32.600 -0.011 0.000 1.348 127 M HN 0.207 nan 8.290 nan 0.000 0.407 128 K N 0.541 120.938 120.400 -0.005 0.000 2.103 128 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 128 K C 1.792 178.395 176.600 0.006 0.000 1.048 128 K CA 1.627 57.914 56.287 0.000 0.000 0.930 128 K CB 0.009 32.508 32.500 -0.001 0.000 0.716 128 K HN 0.396 nan 8.250 nan 0.000 0.444 129 E N 0.481 120.682 120.200 0.003 0.000 2.031 129 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 129 E C 2.109 178.719 176.600 0.016 0.000 0.994 129 E CA 1.548 57.952 56.400 0.007 0.000 0.800 129 E CB -0.147 29.554 29.700 0.001 0.000 0.752 129 E HN 0.340 nan 8.360 nan 0.000 0.447 130 I N 1.208 121.785 120.570 0.012 0.000 2.194 130 I HA -0.332 3.838 4.170 -0.001 0.000 0.246 130 I C 2.511 178.653 176.117 0.042 0.000 1.093 130 I CA 1.164 62.475 61.300 0.019 0.000 1.355 130 I CB -0.312 37.688 38.000 -0.000 0.000 1.046 130 I HN 0.110 nan 8.210 nan 0.000 0.413 131 A N 0.490 123.329 122.820 0.032 0.000 1.845 131 A HA -0.234 4.085 4.320 -0.001 0.000 0.215 131 A C 2.218 179.853 177.584 0.084 0.000 1.195 131 A CA 1.781 53.851 52.037 0.055 0.000 0.616 131 A CB -0.758 18.258 19.000 0.026 0.000 0.832 131 A HN 0.436 nan 8.150 nan 0.000 0.443 132 E N -0.164 120.064 120.200 0.047 0.000 2.130 132 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 132 E C 2.265 178.886 176.600 0.036 0.000 0.998 132 E CA 0.997 57.417 56.400 0.033 0.000 0.806 132 E CB -0.345 29.365 29.700 0.017 0.000 0.738 132 E HN 0.624 nan 8.360 nan 0.000 0.459 133 A N 0.983 123.833 122.820 0.050 0.000 1.858 133 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 133 A C 2.071 179.695 177.584 0.066 0.000 1.190 133 A CA 1.604 53.670 52.037 0.048 0.000 0.617 133 A CB -0.849 18.183 19.000 0.053 0.000 0.827 133 A HN 0.412 nan 8.150 nan 0.000 0.443 134 Y N 0.406 120.693 120.300 -0.022 0.000 2.163 134 Y HA -0.117 4.432 4.550 -0.002 0.000 0.288 134 Y C 1.978 177.859 175.900 -0.031 0.000 1.136 134 Y CA 1.922 60.007 58.100 -0.026 0.000 1.147 134 Y CB -0.270 38.171 38.460 -0.031 0.000 0.987 134 Y HN 0.195 nan 8.280 nan 0.000 0.509 135 L N -0.623 120.583 121.223 -0.028 0.000 2.156 135 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 135 L C 1.759 178.554 176.870 -0.125 0.000 1.095 135 L CA 1.016 55.783 54.840 -0.121 0.000 0.770 135 L CB -0.891 41.168 42.059 0.001 0.000 0.914 135 L HN 0.526 nan 8.230 nan 0.000 0.439 136 G N 0.773 109.529 108.800 -0.072 0.000 2.171 136 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.238 136 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.238 136 G C -0.006 174.870 174.900 -0.039 0.000 1.039 136 G CA 0.129 45.193 45.100 -0.059 0.000 0.759 136 G HN 0.363 nan 8.290 nan 0.000 0.501 137 K N -1.098 119.287 120.400 -0.025 0.000 2.579 137 K HA 0.471 4.790 4.320 -0.001 0.000 0.284 137 K C -0.377 176.219 176.600 -0.006 0.000 0.990 137 K CA -0.761 55.516 56.287 -0.016 0.000 0.880 137 K CB 1.232 33.720 32.500 -0.020 0.000 1.488 137 K HN 0.069 nan 8.250 nan 0.000 0.425 138 T N 1.287 115.838 114.554 -0.004 0.000 2.851 138 T HA 0.204 4.553 4.350 -0.001 0.000 0.298 138 T C -0.214 174.487 174.700 0.002 0.000 0.977 138 T CA -0.407 61.693 62.100 0.000 0.000 1.126 138 T CB 0.642 69.510 68.868 -0.000 0.000 0.916 138 T HN 0.138 nan 8.240 nan 0.000 0.529 139 V N 4.190 124.106 119.914 0.004 0.000 2.347 139 V HA 0.284 4.403 4.120 -0.001 0.000 0.280 139 V C 0.802 176.898 176.094 0.003 0.000 1.021 139 V CA -0.315 61.988 62.300 0.005 0.000 0.847 139 V CB 1.358 33.186 31.823 0.008 0.000 0.990 139 V HN 1.068 nan 8.190 nan 0.000 0.444 140 T N 2.589 117.144 114.554 0.001 0.000 3.085 140 T HA 0.148 4.497 4.350 -0.001 0.000 0.241 140 T C 0.747 175.446 174.700 -0.001 0.000 0.988 140 T CA 0.056 62.156 62.100 0.000 0.000 1.117 140 T CB 0.184 69.052 68.868 0.000 0.000 0.978 140 T HN 0.588 nan 8.240 nan 0.000 0.454 141 N N 2.053 120.752 118.700 -0.002 0.000 2.518 141 N HA 0.617 5.357 4.740 -0.001 0.000 0.283 141 N C -0.694 174.812 175.510 -0.006 0.000 1.119 141 N CA -0.047 53.001 53.050 -0.005 0.000 0.983 141 N CB 1.670 40.154 38.487 -0.006 0.000 1.139 141 N HN 0.409 nan 8.380 nan 0.000 0.465 142 A N 0.824 123.639 122.820 -0.009 0.000 2.601 142 A HA 0.551 4.870 4.320 -0.001 0.000 0.291 142 A C -1.423 176.152 177.584 -0.016 0.000 1.075 142 A CA -0.626 51.404 52.037 -0.012 0.000 0.671 142 A CB 1.190 20.184 19.000 -0.010 0.000 1.277 142 A HN 0.318 nan 8.150 nan 0.000 0.417 143 V N 0.989 120.891 119.914 -0.021 0.000 2.444 143 V HA 0.564 4.683 4.120 -0.001 0.000 0.294 143 V C -0.488 175.590 176.094 -0.027 0.000 1.022 143 V CA -0.506 61.779 62.300 -0.026 0.000 0.850 143 V CB 1.433 33.236 31.823 -0.033 0.000 0.992 143 V HN 0.743 nan 8.190 nan 0.000 0.426 144 V N 3.998 123.896 119.914 -0.026 0.000 2.581 144 V HA 0.615 4.735 4.120 -0.001 0.000 0.303 144 V C 0.449 176.518 176.094 -0.041 0.000 1.041 144 V CA -0.464 61.820 62.300 -0.026 0.000 0.907 144 V CB 2.311 34.126 31.823 -0.013 0.000 0.994 144 V HN 1.001 nan 8.190 nan 0.000 0.442 145 T N 1.420 115.941 114.554 -0.055 0.000 2.944 145 T HA 0.837 5.186 4.350 -0.001 0.000 0.284 145 T C -0.597 174.026 174.700 -0.127 0.000 1.010 145 T CA -0.742 61.304 62.100 -0.090 0.000 1.025 145 T CB 1.975 70.786 68.868 -0.096 0.000 1.079 145 T HN 0.423 nan 8.240 nan 0.000 0.516 146 V N 1.942 121.737 119.914 -0.199 0.000 3.087 146 V HA 0.479 4.599 4.120 -0.001 0.000 0.306 146 V C -2.579 173.189 176.094 -0.543 0.000 1.187 146 V CA -2.308 59.769 62.300 -0.371 0.000 0.999 146 V CB 2.701 34.421 31.823 -0.171 0.000 1.049 146 V HN 0.776 nan 8.190 nan 0.000 0.431 147 P HA 0.130 nan 4.420 nan 0.000 0.269 147 P C 0.262 177.170 177.300 -0.654 0.000 1.217 147 P CA 0.370 62.919 63.100 -0.918 0.000 0.783 147 P CB 0.679 31.421 31.700 -1.597 0.000 0.898 148 A N 2.281 124.867 122.820 -0.390 0.000 1.969 148 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 148 A C 1.568 179.122 177.584 -0.050 0.000 1.169 148 A CA 1.481 53.427 52.037 -0.152 0.000 0.635 148 A CB -1.608 17.368 19.000 -0.039 0.000 0.810 148 A HN 0.751 nan 8.150 nan 0.000 0.445 149 Y N -3.820 116.497 120.300 0.028 0.000 2.529 149 Y HA 0.432 4.981 4.550 -0.001 0.000 0.290 149 Y C 0.153 176.197 175.900 0.240 0.000 1.177 149 Y CA -1.540 56.621 58.100 0.103 0.000 1.305 149 Y CB -0.670 37.840 38.460 0.084 0.000 1.047 149 Y HN 0.068 nan 8.280 nan 0.000 0.522 150 F N 4.469 124.284 119.950 -0.225 0.000 2.541 150 F HA 0.084 4.609 4.527 -0.002 0.000 0.378 150 F C 0.717 176.503 175.800 -0.023 0.000 1.068 150 F CA -1.214 56.717 58.000 -0.115 0.000 1.199 150 F CB -0.281 38.613 39.000 -0.177 0.000 1.091 150 F HN 0.318 nan 8.300 nan 0.000 0.555 151 N N 1.794 120.550 118.700 0.093 0.000 2.328 151 N HA 0.042 4.781 4.740 -0.001 0.000 0.277 151 N C 0.553 176.067 175.510 0.008 0.000 1.286 151 N CA -0.300 52.778 53.050 0.045 0.000 0.949 151 N CB 0.234 38.735 38.487 0.023 0.000 1.136 151 N HN 0.343 nan 8.380 nan 0.000 0.550 152 D N -0.936 119.466 120.400 0.003 0.000 2.178 152 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 152 D C 1.499 177.780 176.300 -0.032 0.000 0.980 152 D CA 1.228 55.224 54.000 -0.006 0.000 0.842 152 D CB -0.403 40.396 40.800 -0.001 0.000 0.948 152 D HN 0.511 nan 8.370 nan 0.000 0.472 153 S N 0.667 116.334 115.700 -0.055 0.000 2.355 153 S HA -0.142 4.327 4.470 -0.001 0.000 0.222 153 S C 1.952 176.479 174.600 -0.122 0.000 1.031 153 S CA 0.796 58.950 58.200 -0.076 0.000 0.993 153 S CB -0.212 62.944 63.200 -0.074 0.000 0.859 153 S HN 0.341 nan 8.310 nan 0.000 0.453 154 Q N 0.755 120.424 119.800 -0.218 0.000 2.124 154 Q HA -0.054 4.285 4.340 -0.001 0.000 0.202 154 Q C 2.367 178.259 176.000 -0.179 0.000 0.977 154 Q CA 1.086 56.641 55.803 -0.414 0.000 0.850 154 Q CB -0.175 27.933 28.738 -1.050 0.000 0.901 154 Q HN 0.446 nan 8.270 nan 0.000 0.429 155 R N 0.338 120.814 120.500 -0.040 0.000 2.092 155 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 155 R C 2.263 178.575 176.300 0.020 0.000 1.119 155 R CA 1.196 57.333 56.100 0.060 0.000 0.970 155 R CB -0.173 30.164 30.300 0.062 0.000 0.864 155 R HN 0.335 nan 8.270 nan 0.000 0.440 156 Q N 0.570 120.362 119.800 -0.014 0.000 2.079 156 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 156 Q C 2.097 178.084 176.000 -0.022 0.000 0.974 156 Q CA 1.400 57.192 55.803 -0.018 0.000 0.840 156 Q CB -0.036 28.684 28.738 -0.029 0.000 0.898 156 Q HN 0.354 nan 8.270 nan 0.000 0.430 157 A N -0.006 122.791 122.820 -0.038 0.000 1.940 157 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 157 A C 2.172 179.755 177.584 -0.002 0.000 1.176 157 A CA 2.047 54.063 52.037 -0.035 0.000 0.631 157 A CB -0.937 18.029 19.000 -0.057 0.000 0.814 157 A HN 0.481 nan 8.150 nan 0.000 0.446 158 T N -0.435 114.133 114.554 0.023 0.000 2.737 158 T HA -0.111 4.238 4.350 -0.001 0.000 0.265 158 T C 1.987 176.704 174.700 0.027 0.000 1.038 158 T CA 1.446 63.576 62.100 0.050 0.000 1.144 158 T CB -0.179 68.752 68.868 0.105 0.000 0.866 158 T HN 0.620 nan 8.240 nan 0.000 0.434 159 K N 1.043 121.454 120.400 0.018 0.000 2.063 159 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 159 K C 1.671 178.273 176.600 0.004 0.000 1.048 159 K CA 1.797 58.089 56.287 0.008 0.000 0.928 159 K CB -0.234 32.268 32.500 0.003 0.000 0.713 159 K HN 0.181 nan 8.250 nan 0.000 0.442 160 D N 0.573 120.973 120.400 -0.001 0.000 2.117 160 D HA -0.140 4.500 4.640 -0.001 0.000 0.197 160 D C 1.848 178.152 176.300 0.006 0.000 0.987 160 D CA 1.386 55.384 54.000 -0.003 0.000 0.829 160 D CB -0.259 40.531 40.800 -0.016 0.000 0.961 160 D HN 0.387 nan 8.370 nan 0.000 0.460 161 A N 0.895 123.722 122.820 0.011 0.000 1.940 161 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 161 A C 2.371 179.961 177.584 0.010 0.000 1.176 161 A CA 2.276 54.322 52.037 0.015 0.000 0.631 161 A CB -1.090 17.920 19.000 0.017 0.000 0.814 161 A HN 0.320 nan 8.150 nan 0.000 0.446 162 G N -1.110 107.695 108.800 0.008 0.000 2.433 162 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.216 162 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.216 162 G C 1.594 176.497 174.900 0.005 0.000 1.186 162 G CA 1.640 46.743 45.100 0.005 0.000 0.779 162 G HN 0.429 nan 8.290 nan 0.000 0.543 163 T N 1.640 116.197 114.554 0.005 0.000 2.665 163 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 163 T C 2.377 177.083 174.700 0.010 0.000 1.035 163 T CA 1.296 63.399 62.100 0.006 0.000 1.151 163 T CB -0.227 68.643 68.868 0.003 0.000 0.862 163 T HN 0.264 nan 8.240 nan 0.000 0.438 164 I N 1.426 122.005 120.570 0.015 0.000 2.208 164 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 164 I C 2.795 178.923 176.117 0.019 0.000 1.097 164 I CA 1.199 62.512 61.300 0.023 0.000 1.363 164 I CB -0.465 37.556 38.000 0.034 0.000 1.051 164 I HN 0.191 nan 8.210 nan 0.000 0.413 165 A N 0.416 123.243 122.820 0.012 0.000 2.239 165 A HA 0.192 4.511 4.320 -0.001 0.000 0.209 165 A C 1.805 179.393 177.584 0.007 0.000 1.171 165 A CA 0.929 52.970 52.037 0.007 0.000 0.768 165 A CB -0.802 18.198 19.000 0.001 0.000 0.790 165 A HN 0.650 nan 8.150 nan 0.000 0.478 166 G N -2.089 106.715 108.800 0.008 0.000 2.142 166 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.225 166 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.225 166 G C -0.307 174.595 174.900 0.004 0.000 1.015 166 G CA 0.181 45.285 45.100 0.007 0.000 0.716 166 G HN 0.371 nan 8.290 nan 0.000 0.508 167 L N 0.788 122.013 121.223 0.003 0.000 2.325 167 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 167 L C 0.415 177.284 176.870 -0.000 0.000 1.023 167 L CA -1.151 53.689 54.840 0.000 0.000 0.811 167 L CB 1.675 43.734 42.059 -0.001 0.000 1.249 167 L HN 0.304 nan 8.230 nan 0.000 0.431 168 N N 2.728 121.427 118.700 -0.002 0.000 2.500 168 N HA 0.172 4.911 4.740 -0.001 0.000 0.236 168 N C -1.122 174.385 175.510 -0.005 0.000 1.022 168 N CA -0.445 52.604 53.050 -0.003 0.000 0.935 168 N CB 0.908 39.393 38.487 -0.003 0.000 1.147 168 N HN 0.324 nan 8.380 nan 0.000 0.512 169 V N 6.291 126.202 119.914 -0.005 0.000 2.364 169 V HA 0.009 4.128 4.120 -0.001 0.000 0.252 169 V C 1.779 177.868 176.094 -0.009 0.000 1.075 169 V CA -0.028 62.267 62.300 -0.007 0.000 1.033 169 V CB 0.268 32.088 31.823 -0.004 0.000 1.116 169 V HN 0.705 nan 8.190 nan 0.000 0.488 170 L N 2.903 124.119 121.223 -0.011 0.000 2.083 170 L HA -0.019 4.320 4.340 -0.001 0.000 0.209 170 L C 1.258 178.120 176.870 -0.014 0.000 1.083 170 L CA 1.304 56.136 54.840 -0.013 0.000 0.752 170 L CB -0.187 41.862 42.059 -0.016 0.000 0.899 170 L HN 0.628 nan 8.230 nan 0.000 0.433 171 R N -1.083 119.407 120.500 -0.017 0.000 2.687 171 R HA 0.467 4.806 4.340 -0.001 0.000 0.265 171 R C -1.959 174.327 176.300 -0.023 0.000 1.048 171 R CA -0.413 55.676 56.100 -0.019 0.000 0.884 171 R CB 0.966 31.251 30.300 -0.024 0.000 1.258 171 R HN -0.070 nan 8.270 nan 0.000 0.469 172 I N 5.838 126.395 120.570 -0.022 0.000 2.382 172 I HA 0.479 4.649 4.170 -0.001 0.000 0.286 172 I C -0.041 176.051 176.117 -0.042 0.000 1.002 172 I CA -0.816 60.469 61.300 -0.025 0.000 1.135 172 I CB 1.214 39.211 38.000 -0.006 0.000 1.288 172 I HN 0.550 nan 8.210 nan 0.000 0.448 173 I N 3.265 123.795 120.570 -0.065 0.000 2.910 173 I HA 0.578 4.747 4.170 -0.001 0.000 0.310 173 I C -0.411 175.633 176.117 -0.121 0.000 1.043 173 I CA -1.010 60.233 61.300 -0.095 0.000 1.053 173 I CB 1.675 39.605 38.000 -0.116 0.000 1.242 173 I HN 0.337 nan 8.210 nan 0.000 0.452 174 N N 2.671 121.284 118.700 -0.145 0.000 2.508 174 N HA 0.076 4.815 4.740 -0.001 0.000 0.264 174 N C 0.555 175.961 175.510 -0.172 0.000 1.216 174 N CA -0.069 52.882 53.050 -0.166 0.000 0.943 174 N CB 1.280 39.678 38.487 -0.148 0.000 1.113 174 N HN 0.695 nan 8.380 nan 0.000 0.447 175 E N 1.561 121.653 120.200 -0.179 0.000 2.051 175 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 175 E C -0.784 175.751 176.600 -0.109 0.000 0.991 175 E CA 1.162 57.477 56.400 -0.142 0.000 0.799 175 E CB -0.571 29.037 29.700 -0.154 0.000 0.748 175 E HN 0.575 nan 8.360 nan 0.000 0.449 176 P HA -0.122 nan 4.420 nan 0.000 0.217 176 P C 1.202 178.444 177.300 -0.096 0.000 1.150 176 P CA 1.402 64.466 63.100 -0.059 0.000 0.832 176 P CB -0.031 31.648 31.700 -0.035 0.000 0.787 177 T N 0.313 114.741 114.554 -0.209 0.000 2.746 177 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 177 T C 2.087 176.577 174.700 -0.349 0.000 1.039 177 T CA 1.675 63.495 62.100 -0.465 0.000 1.142 177 T CB -0.771 67.723 68.868 -0.624 0.000 0.866 177 T HN 0.090 nan 8.240 nan 0.000 0.444 178 A N 1.357 124.053 122.820 -0.207 0.000 1.933 178 A HA 0.194 4.513 4.320 -0.001 0.000 0.218 178 A C 2.616 180.168 177.584 -0.053 0.000 1.175 178 A CA 1.708 53.674 52.037 -0.118 0.000 0.628 178 A CB -0.977 17.970 19.000 -0.087 0.000 0.814 178 A HN 0.501 nan 8.150 nan 0.000 0.444 179 A N -0.179 122.619 122.820 -0.036 0.000 1.930 179 A HA 0.205 4.524 4.320 -0.001 0.000 0.217 179 A C 2.465 180.095 177.584 0.077 0.000 1.175 179 A CA 1.893 53.938 52.037 0.013 0.000 0.627 179 A CB -0.878 18.151 19.000 0.048 0.000 0.815 179 A HN 0.986 nan 8.150 nan 0.000 0.443 180 A N -0.068 122.808 122.820 0.094 0.000 1.898 180 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 180 A C 2.085 179.793 177.584 0.207 0.000 1.181 180 A CA 1.406 53.564 52.037 0.203 0.000 0.620 180 A CB -0.547 18.643 19.000 0.316 0.000 0.819 180 A HN 0.484 nan 8.150 nan 0.000 0.442 181 I N -0.193 120.453 120.570 0.125 0.000 2.315 181 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 181 I C 2.915 179.091 176.117 0.099 0.000 1.117 181 I CA 0.857 62.236 61.300 0.131 0.000 1.404 181 I CB -0.336 37.697 38.000 0.054 0.000 1.071 181 I HN 0.360 nan 8.210 nan 0.000 0.419 182 A N 0.214 123.050 122.820 0.026 0.000 1.986 182 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 182 A C 1.717 179.102 177.584 -0.331 0.000 1.171 182 A CA 1.733 53.690 52.037 -0.133 0.000 0.640 182 A CB -0.749 18.035 19.000 -0.360 0.000 0.811 182 A HN 0.500 nan 8.150 nan 0.000 0.451 183 Y N -0.796 119.484 120.300 -0.034 0.000 2.524 183 Y HA 0.386 4.936 4.550 -0.001 0.000 0.266 183 Y C 1.672 177.580 175.900 0.013 0.000 1.180 183 Y CA -0.289 57.788 58.100 -0.039 0.000 1.244 183 Y CB -0.199 38.236 38.460 -0.042 0.000 1.125 183 Y HN 0.414 nan 8.280 nan 0.000 0.524 184 G N 0.701 109.596 108.800 0.158 0.000 2.225 184 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.267 184 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.267 184 G C 0.805 175.767 174.900 0.103 0.000 1.024 184 G CA 0.608 45.784 45.100 0.127 0.000 0.784 184 G HN 0.490 nan 8.290 nan 0.000 0.507 185 L N 0.477 121.777 121.223 0.129 0.000 2.650 185 L HA 0.118 4.458 4.340 -0.001 0.000 0.235 185 L C 2.111 178.990 176.870 0.014 0.000 1.149 185 L CA 0.935 55.811 54.840 0.059 0.000 0.887 185 L CB -0.151 41.958 42.059 0.084 0.000 1.021 185 L HN 0.472 nan 8.230 nan 0.000 0.441 186 D N -0.626 119.826 120.400 0.085 0.000 2.354 186 D HA -0.055 4.585 4.640 -0.001 0.000 0.209 186 D C 0.530 176.805 176.300 -0.041 0.000 1.015 186 D CA -0.055 53.960 54.000 0.025 0.000 0.867 186 D CB 0.146 41.116 40.800 0.284 0.000 0.933 186 D HN 0.160 nan 8.370 nan 0.000 0.520 187 K N 1.297 121.687 120.400 -0.016 0.000 2.382 187 K HA 0.129 4.449 4.320 -0.001 0.000 0.275 187 K C 0.058 176.624 176.600 -0.058 0.000 1.009 187 K CA -0.144 56.130 56.287 -0.022 0.000 0.970 187 K CB 0.963 33.462 32.500 -0.001 0.000 0.934 187 K HN -0.040 nan 8.250 nan 0.000 0.479 188 K N 1.750 122.121 120.400 -0.048 0.000 2.402 188 K HA 0.031 4.350 4.320 -0.001 0.000 0.285 188 K C 0.367 176.941 176.600 -0.044 0.000 1.054 188 K CA -0.146 56.108 56.287 -0.055 0.000 1.001 188 K CB 0.557 33.033 32.500 -0.040 0.000 0.946 188 K HN 0.281 nan 8.250 nan 0.000 0.473 189 V N 2.023 121.904 119.914 -0.056 0.000 3.376 189 V HA 0.127 4.246 4.120 -0.001 0.000 0.313 189 V C 1.043 177.121 176.094 -0.027 0.000 1.393 189 V CA 0.245 62.522 62.300 -0.039 0.000 1.125 189 V CB 0.024 31.815 31.823 -0.053 0.000 1.037 189 V HN 1.117 nan 8.190 nan 0.000 0.440 190 G N 0.985 109.766 108.800 -0.031 0.000 2.295 190 G HA2 0.078 4.037 3.960 -0.001 0.000 0.287 190 G HA3 0.078 4.037 3.960 -0.001 0.000 0.287 190 G C 0.072 174.961 174.900 -0.019 0.000 1.055 190 G CA 0.694 45.781 45.100 -0.022 0.000 0.922 190 G HN 1.461 nan 8.290 nan 0.000 0.503 191 A N -1.322 121.481 122.820 -0.029 0.000 2.567 191 A HA 0.748 5.068 4.320 -0.001 0.000 0.291 191 A C -0.389 177.173 177.584 -0.037 0.000 1.048 191 A CA 0.213 52.238 52.037 -0.019 0.000 0.661 191 A CB 0.717 19.719 19.000 0.002 0.000 1.288 191 A HN 0.931 nan 8.150 nan 0.000 0.424 192 E N 0.844 121.031 120.200 -0.021 0.000 2.313 192 E HA 0.491 4.840 4.350 -0.001 0.000 0.276 192 E C -0.249 176.339 176.600 -0.019 0.000 1.031 192 E CA -0.350 56.033 56.400 -0.029 0.000 0.857 192 E CB 0.674 30.369 29.700 -0.008 0.000 1.040 192 E HN 0.516 nan 8.360 nan 0.000 0.408 193 R N 3.520 123.987 120.500 -0.054 0.000 2.628 193 R HA 0.317 4.656 4.340 -0.001 0.000 0.288 193 R C -1.384 174.901 176.300 -0.024 0.000 0.980 193 R CA -0.709 55.357 56.100 -0.057 0.000 0.891 193 R CB 1.257 31.425 30.300 -0.219 0.000 1.188 193 R HN 0.635 nan 8.270 nan 0.000 0.450 194 N N 1.611 120.337 118.700 0.043 0.000 2.392 194 N HA 0.381 5.120 4.740 -0.001 0.000 0.283 194 N C -1.396 174.152 175.510 0.063 0.000 1.003 194 N CA -0.590 52.493 53.050 0.056 0.000 0.892 194 N CB 2.541 41.075 38.487 0.077 0.000 1.193 194 N HN 0.089 nan 8.380 nan 0.000 0.487 195 V N 2.352 122.297 119.914 0.052 0.000 2.604 195 V HA 0.412 4.532 4.120 -0.001 0.000 0.305 195 V C -0.594 175.533 176.094 0.055 0.000 1.043 195 V CA -0.858 61.469 62.300 0.045 0.000 0.888 195 V CB 1.898 33.752 31.823 0.052 0.000 0.995 195 V HN 0.516 nan 8.190 nan 0.000 0.429 196 L N 5.726 126.963 121.223 0.024 0.000 2.280 196 L HA 0.589 4.928 4.340 -0.001 0.000 0.287 196 L C -0.710 176.198 176.870 0.063 0.000 1.023 196 L CA -0.195 54.674 54.840 0.048 0.000 0.819 196 L CB 0.745 42.822 42.059 0.029 0.000 1.212 196 L HN 0.448 nan 8.230 nan 0.000 0.420 197 I N 5.430 126.053 120.570 0.088 0.000 2.325 197 I HA 0.182 4.351 4.170 -0.001 0.000 0.291 197 I C -0.563 175.646 176.117 0.153 0.000 1.019 197 I CA -0.079 61.284 61.300 0.105 0.000 1.302 197 I CB 0.876 38.915 38.000 0.066 0.000 1.401 197 I HN 0.552 nan 8.210 nan 0.000 0.485 198 F N 6.370 126.345 119.950 0.042 0.000 2.347 198 F HA 0.351 4.877 4.527 -0.001 0.000 0.366 198 F C -0.162 175.719 175.800 0.136 0.000 1.107 198 F CA -0.506 57.556 58.000 0.102 0.000 1.058 198 F CB 0.621 39.701 39.000 0.134 0.000 1.236 198 F HN 0.373 nan 8.300 nan 0.000 0.456 199 D N 6.670 127.024 120.400 -0.077 0.000 2.441 199 D HA 0.255 4.894 4.640 -0.001 0.000 0.231 199 D C -1.647 174.681 176.300 0.048 0.000 1.073 199 D CA -0.295 53.709 54.000 0.008 0.000 0.850 199 D CB 1.452 42.245 40.800 -0.012 0.000 1.062 199 D HN 0.507 nan 8.370 nan 0.000 0.524 200 L N 4.611 125.897 121.223 0.104 0.000 2.353 200 L HA 0.637 4.976 4.340 -0.001 0.000 0.270 200 L C 0.301 177.235 176.870 0.108 0.000 1.003 200 L CA -0.270 54.645 54.840 0.125 0.000 0.862 200 L CB 1.294 43.393 42.059 0.066 0.000 1.221 200 L HN 0.409 nan 8.230 nan 0.000 0.430 201 G N 2.033 110.886 108.800 0.087 0.000 2.849 201 G HA2 0.421 4.380 3.960 -0.001 0.000 0.174 201 G HA3 0.421 4.380 3.960 -0.001 0.000 0.174 201 G C 0.724 175.662 174.900 0.063 0.000 1.370 201 G CA -0.019 45.127 45.100 0.077 0.000 1.040 201 G HN 0.638 nan 8.290 nan 0.000 0.582 202 G N -1.028 107.831 108.800 0.098 0.000 2.403 202 G HA2 0.276 4.235 3.960 -0.001 0.000 0.216 202 G HA3 0.276 4.235 3.960 -0.001 0.000 0.216 202 G C 1.177 176.103 174.900 0.044 0.000 1.154 202 G CA 1.590 46.754 45.100 0.107 0.000 0.784 202 G HN 1.172 nan 8.290 nan 0.000 0.538 203 G N -0.993 107.834 108.800 0.044 0.000 3.314 203 G HA2 0.437 4.397 3.960 -0.001 0.000 0.230 203 G HA3 0.437 4.397 3.960 -0.001 0.000 0.230 203 G C 0.026 174.911 174.900 -0.024 0.000 1.058 203 G CA -0.187 44.919 45.100 0.010 0.000 0.926 203 G HN 0.428 nan 8.290 nan 0.000 0.564 204 E N -0.547 119.661 120.200 0.013 0.000 2.369 204 E HA 0.635 4.984 4.350 -0.001 0.000 0.270 204 E C -1.970 174.699 176.600 0.115 0.000 0.909 204 E CA -0.922 55.496 56.400 0.031 0.000 0.775 204 E CB 2.610 32.332 29.700 0.036 0.000 1.270 204 E HN -0.021 nan 8.360 nan 0.000 0.445 205 F N 1.995 121.894 119.950 -0.085 0.000 2.499 205 F HA 0.418 4.945 4.527 -0.001 0.000 0.333 205 F C -1.455 174.271 175.800 -0.122 0.000 1.138 205 F CA -1.101 56.819 58.000 -0.133 0.000 0.945 205 F CB 1.081 40.002 39.000 -0.132 0.000 1.181 205 F HN 0.278 nan 8.300 nan 0.000 0.435 206 D N 5.623 125.781 120.400 -0.402 0.000 2.502 206 D HA 0.472 5.111 4.640 -0.001 0.000 0.249 206 D C -1.066 174.904 176.300 -0.551 0.000 1.092 206 D CA -0.129 53.626 54.000 -0.409 0.000 0.839 206 D CB 2.886 43.623 40.800 -0.105 0.000 1.264 206 D HN 0.227 nan 8.370 nan 0.000 0.511 207 V N 1.700 121.306 119.914 -0.512 0.000 2.448 207 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 207 V C -0.177 175.844 176.094 -0.121 0.000 1.025 207 V CA -0.454 61.654 62.300 -0.320 0.000 0.859 207 V CB 1.780 33.405 31.823 -0.329 0.000 0.988 207 V HN 0.496 nan 8.190 nan 0.000 0.431 208 S N 5.311 120.993 115.700 -0.031 0.000 2.547 208 S HA 0.697 5.166 4.470 -0.001 0.000 0.281 208 S C -0.680 173.952 174.600 0.053 0.000 1.118 208 S CA -0.502 57.706 58.200 0.013 0.000 0.947 208 S CB 1.882 65.091 63.200 0.015 0.000 1.053 208 S HN 0.548 nan 8.310 nan 0.000 0.482 209 I N 3.367 123.975 120.570 0.064 0.000 2.359 209 I HA 0.307 4.476 4.170 -0.001 0.000 0.284 209 I C -1.279 174.887 176.117 0.082 0.000 1.018 209 I CA -0.620 60.728 61.300 0.081 0.000 1.173 209 I CB 0.939 38.993 38.000 0.091 0.000 1.326 209 I HN 0.308 nan 8.210 nan 0.000 0.462 210 L N 5.734 127.014 121.223 0.095 0.000 2.360 210 L HA 0.540 4.879 4.340 -0.001 0.000 0.271 210 L C 0.274 177.194 176.870 0.084 0.000 1.057 210 L CA -0.037 54.874 54.840 0.120 0.000 0.803 210 L CB 1.628 43.810 42.059 0.204 0.000 1.207 210 L HN 0.414 nan 8.230 nan 0.000 0.445 211 T N 3.105 117.698 114.554 0.066 0.000 2.840 211 T HA 0.680 5.029 4.350 -0.001 0.000 0.287 211 T C -0.352 174.316 174.700 -0.053 0.000 0.991 211 T CA -0.201 61.906 62.100 0.012 0.000 0.964 211 T CB 0.607 69.487 68.868 0.020 0.000 0.954 211 T HN 0.246 nan 8.240 nan 0.000 0.438 212 I N 2.686 123.171 120.570 -0.141 0.000 2.433 212 I HA 0.596 4.765 4.170 -0.001 0.000 0.292 212 I C 0.024 176.011 176.117 -0.217 0.000 1.001 212 I CA -0.664 60.450 61.300 -0.310 0.000 1.119 212 I CB 1.887 39.578 38.000 -0.516 0.000 1.289 212 I HN 0.543 nan 8.210 nan 0.000 0.438 213 E N 4.763 124.843 120.200 -0.200 0.000 2.321 213 E HA 0.170 4.519 4.350 -0.001 0.000 0.281 213 E C -0.874 175.655 176.600 -0.119 0.000 0.910 213 E CA -0.363 55.960 56.400 -0.128 0.000 0.770 213 E CB 1.306 30.961 29.700 -0.075 0.000 1.225 213 E HN 0.679 nan 8.360 nan 0.000 0.417 214 D N 3.096 123.437 120.400 -0.099 0.000 3.079 214 D HA -0.201 4.438 4.640 -0.001 0.000 0.214 214 D C 0.616 176.864 176.300 -0.086 0.000 1.145 214 D CA 2.613 56.569 54.000 -0.073 0.000 0.958 214 D CB -1.154 39.618 40.800 -0.046 0.000 1.117 214 D HN 1.013 nan 8.370 nan 0.000 0.416 215 G N -1.490 107.218 108.800 -0.153 0.000 2.143 215 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.249 215 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.249 215 G C 0.121 174.921 174.900 -0.167 0.000 0.981 215 G CA 0.214 45.213 45.100 -0.169 0.000 0.665 215 G HN 0.530 nan 8.290 nan 0.000 0.528 216 I N 1.103 121.568 120.570 -0.174 0.000 2.339 216 I HA 0.604 4.773 4.170 -0.001 0.000 0.290 216 I C 0.192 176.224 176.117 -0.141 0.000 0.994 216 I CA -1.313 59.951 61.300 -0.060 0.000 1.191 216 I CB 0.820 38.812 38.000 -0.013 0.000 1.343 216 I HN 0.022 nan 8.210 nan 0.000 0.458 217 F N 4.548 124.497 119.950 -0.001 0.000 2.375 217 F HA 0.433 4.959 4.527 -0.001 0.000 0.333 217 F C 0.717 176.520 175.800 0.005 0.000 1.104 217 F CA -0.343 57.658 58.000 0.001 0.000 1.149 217 F CB 0.736 39.736 39.000 0.001 0.000 1.190 217 F HN 0.392 nan 8.300 nan 0.000 0.533 218 E N 2.131 122.437 120.200 0.177 0.000 2.343 218 E HA 0.327 4.677 4.350 -0.001 0.000 0.260 218 E C -1.717 174.947 176.600 0.108 0.000 0.908 218 E CA -0.489 55.977 56.400 0.111 0.000 0.814 218 E CB 1.499 31.235 29.700 0.059 0.000 1.302 218 E HN 0.405 nan 8.360 nan 0.000 0.408 219 V N 6.000 125.973 119.914 0.099 0.000 2.403 219 V HA 0.009 4.128 4.120 -0.001 0.000 0.265 219 V C 1.405 177.539 176.094 0.066 0.000 1.034 219 V CA 0.507 62.855 62.300 0.081 0.000 1.036 219 V CB 0.725 32.586 31.823 0.064 0.000 1.032 219 V HN 0.692 nan 8.190 nan 0.000 0.478 220 K N 2.976 123.414 120.400 0.064 0.000 2.186 220 K HA 0.103 4.422 4.320 -0.001 0.000 0.202 220 K C 0.836 177.467 176.600 0.051 0.000 1.052 220 K CA 0.696 57.016 56.287 0.055 0.000 0.965 220 K CB 0.308 32.841 32.500 0.055 0.000 0.746 220 K HN 0.656 nan 8.250 nan 0.000 0.457 221 S N -0.855 114.877 115.700 0.053 0.000 2.567 221 S HA 0.387 4.856 4.470 -0.001 0.000 0.270 221 S C -1.517 173.106 174.600 0.037 0.000 1.152 221 S CA -0.645 57.582 58.200 0.045 0.000 0.835 221 S CB 1.706 64.934 63.200 0.048 0.000 1.115 221 S HN 0.295 nan 8.310 nan 0.000 0.459 222 T N -0.036 114.531 114.554 0.022 0.000 2.843 222 T HA 0.965 5.314 4.350 -0.001 0.000 0.302 222 T C -0.438 174.240 174.700 -0.036 0.000 1.232 222 T CA -0.114 61.984 62.100 -0.002 0.000 1.009 222 T CB 1.067 69.950 68.868 0.024 0.000 1.254 222 T HN 1.732 nan 8.240 nan 0.000 0.504 223 A N -0.413 122.350 122.820 -0.095 0.000 2.467 223 A HA 1.043 5.362 4.320 -0.001 0.000 0.301 223 A C 0.097 177.529 177.584 -0.254 0.000 1.126 223 A CA -0.018 51.941 52.037 -0.129 0.000 0.632 223 A CB 0.637 19.585 19.000 -0.087 0.000 1.331 223 A HN 2.653 nan 8.150 nan 0.000 0.482 224 G N -0.930 107.718 108.800 -0.253 0.000 2.270 224 G HA2 0.495 4.454 3.960 -0.001 0.000 0.268 224 G HA3 0.495 4.454 3.960 -0.001 0.000 0.268 224 G C -2.141 172.706 174.900 -0.087 0.000 1.312 224 G CA 0.313 45.188 45.100 -0.375 0.000 1.050 224 G HN 1.512 nan 8.290 nan 0.000 0.474 225 D N -0.886 119.520 120.400 0.008 0.000 2.966 225 D HA 0.536 5.175 4.640 -0.001 0.000 0.222 225 D C 1.433 177.750 176.300 0.028 0.000 1.292 225 D CA 0.461 54.497 54.000 0.061 0.000 0.907 225 D CB 1.514 42.407 40.800 0.156 0.000 1.621 225 D HN 0.754 nan 8.370 nan 0.000 0.557 226 T N -0.254 114.286 114.554 -0.024 0.000 3.113 226 T HA -0.020 4.329 4.350 -0.001 0.000 0.263 226 T C 0.715 175.224 174.700 -0.318 0.000 1.143 226 T CA 0.841 62.870 62.100 -0.118 0.000 1.090 226 T CB -0.130 68.673 68.868 -0.109 0.000 0.922 226 T HN 0.426 nan 8.240 nan 0.000 0.521 227 H N 0.396 119.473 119.070 0.013 0.000 2.535 227 H HA 0.453 5.008 4.556 -0.001 0.000 0.232 227 H C -0.904 174.414 175.328 -0.015 0.000 1.405 227 H CA -0.492 55.552 56.048 -0.008 0.000 1.224 227 H CB 0.463 30.197 29.762 -0.047 0.000 1.763 227 H HN 0.201 nan 8.280 nan 0.000 0.529 228 L N 0.986 122.228 121.223 0.031 0.000 2.528 228 L HA 0.616 4.955 4.340 -0.001 0.000 0.267 228 L C -0.759 176.066 176.870 -0.075 0.000 0.961 228 L CA -0.068 54.766 54.840 -0.011 0.000 0.866 228 L CB 1.472 43.563 42.059 0.054 0.000 1.248 228 L HN 0.576 nan 8.230 nan 0.000 0.404 229 G N 1.970 110.628 108.800 -0.236 0.000 2.490 229 G HA2 0.385 4.344 3.960 -0.001 0.000 0.308 229 G HA3 0.385 4.344 3.960 -0.001 0.000 0.308 229 G C 0.440 174.990 174.900 -0.584 0.000 1.286 229 G CA 0.068 45.004 45.100 -0.273 0.000 0.825 229 G HN 0.684 nan 8.290 nan 0.000 0.479 230 G N 0.042 108.646 108.800 -0.326 0.000 2.505 230 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.220 230 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.220 230 G C 1.421 176.199 174.900 -0.203 0.000 1.145 230 G CA 1.973 46.929 45.100 -0.241 0.000 0.761 230 G HN 0.990 nan 8.290 nan 0.000 0.571 231 E N 0.408 120.538 120.200 -0.116 0.000 2.160 231 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 231 E C 1.608 178.173 176.600 -0.060 0.000 0.991 231 E CA 1.387 57.767 56.400 -0.033 0.000 0.810 231 E CB -0.377 29.326 29.700 0.006 0.000 0.742 231 E HN 0.412 nan 8.360 nan 0.000 0.466 232 D N 0.115 120.390 120.400 -0.207 0.000 2.178 232 D HA -0.111 4.528 4.640 -0.001 0.000 0.202 232 D C 1.574 177.880 176.300 0.009 0.000 0.974 232 D CA 0.951 54.863 54.000 -0.145 0.000 0.841 232 D CB -0.081 40.582 40.800 -0.228 0.000 0.953 232 D HN 0.262 nan 8.370 nan 0.000 0.478 233 F N 1.948 121.952 119.950 0.091 0.000 2.163 233 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 233 F C 2.187 178.095 175.800 0.179 0.000 1.094 233 F CA 0.367 58.432 58.000 0.109 0.000 1.290 233 F CB -1.004 38.163 39.000 0.280 0.000 1.017 233 F HN -0.164 nan 8.300 nan 0.000 0.483 234 D N 0.268 120.863 120.400 0.324 0.000 2.104 234 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 234 D C 1.900 178.320 176.300 0.200 0.000 0.994 234 D CA 1.209 55.362 54.000 0.255 0.000 0.830 234 D CB -0.614 40.287 40.800 0.169 0.000 0.959 234 D HN 0.195 nan 8.370 nan 0.000 0.452 235 N N 0.703 119.487 118.700 0.140 0.000 2.149 235 N HA -0.106 4.633 4.740 -0.001 0.000 0.188 235 N C 1.772 177.342 175.510 0.099 0.000 1.019 235 N CA 0.609 53.722 53.050 0.105 0.000 0.857 235 N CB -0.044 38.483 38.487 0.066 0.000 0.997 235 N HN 0.190 nan 8.380 nan 0.000 0.426 236 R N 0.631 121.188 120.500 0.094 0.000 2.096 236 R HA 0.046 4.385 4.340 -0.001 0.000 0.235 236 R C 2.187 178.520 176.300 0.054 0.000 1.127 236 R CA 0.724 56.848 56.100 0.040 0.000 0.968 236 R CB -0.554 29.730 30.300 -0.027 0.000 0.861 236 R HN 0.390 nan 8.270 nan 0.000 0.440 237 M N 0.059 119.729 119.600 0.117 0.000 2.132 237 M HA -0.122 4.357 4.480 -0.001 0.000 0.263 237 M C 2.364 178.774 176.300 0.183 0.000 1.065 237 M CA 1.252 56.627 55.300 0.125 0.000 1.122 237 M CB -0.338 32.429 32.600 0.278 0.000 1.365 237 M HN -0.139 nan 8.290 nan 0.000 0.411 238 V N 1.387 121.439 119.914 0.231 0.000 2.255 238 V HA -0.335 3.785 4.120 -0.001 0.000 0.247 238 V C 1.701 177.897 176.094 0.170 0.000 1.051 238 V CA 2.377 64.821 62.300 0.239 0.000 1.018 238 V CB -1.057 30.863 31.823 0.161 0.000 0.641 238 V HN 0.553 nan 8.190 nan 0.000 0.445 239 N N -0.767 117.998 118.700 0.110 0.000 2.272 239 N HA -0.257 4.482 4.740 -0.001 0.000 0.185 239 N C 1.835 177.391 175.510 0.075 0.000 1.014 239 N CA 1.351 54.445 53.050 0.074 0.000 0.870 239 N CB -0.258 38.259 38.487 0.049 0.000 0.975 239 N HN 0.699 nan 8.380 nan 0.000 0.433 240 H N 0.030 119.071 119.070 -0.049 0.000 2.395 240 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 240 H C 1.406 176.689 175.328 -0.074 0.000 1.070 240 H CA 1.377 57.342 56.048 -0.138 0.000 1.356 240 H CB -0.081 29.494 29.762 -0.313 0.000 1.401 240 H HN 0.095 nan 8.280 nan 0.000 0.524 241 F N 0.017 119.970 119.950 0.005 0.000 2.293 241 F HA 0.068 4.594 4.527 -0.002 0.000 0.297 241 F C 2.302 178.120 175.800 0.029 0.000 1.089 241 F CA 0.514 58.550 58.000 0.060 0.000 1.377 241 F CB -0.403 38.766 39.000 0.282 0.000 1.051 241 F HN 0.187 nan 8.300 nan 0.000 0.511 242 I N -0.185 120.478 120.570 0.155 0.000 2.208 242 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 242 I C 2.577 178.732 176.117 0.063 0.000 1.097 242 I CA 1.363 62.685 61.300 0.038 0.000 1.363 242 I CB -0.689 37.312 38.000 0.002 0.000 1.051 242 I HN 0.083 nan 8.210 nan 0.000 0.413 243 A N 0.001 122.849 122.820 0.047 0.000 1.969 243 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 243 A C 2.306 179.923 177.584 0.056 0.000 1.169 243 A CA 1.723 53.781 52.037 0.036 0.000 0.635 243 A CB -0.516 18.493 19.000 0.015 0.000 0.810 243 A HN 0.507 nan 8.150 nan 0.000 0.445 244 E N -1.458 118.790 120.200 0.079 0.000 2.107 244 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 244 E C 1.714 178.453 176.600 0.231 0.000 0.982 244 E CA 0.884 57.377 56.400 0.154 0.000 0.809 244 E CB -0.226 29.609 29.700 0.226 0.000 0.756 244 E HN 0.576 nan 8.360 nan 0.000 0.459 245 F N 1.886 121.861 119.950 0.041 0.000 2.134 245 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 245 F C 2.269 178.080 175.800 0.019 0.000 1.097 245 F CA 1.674 59.612 58.000 -0.103 0.000 1.264 245 F CB -0.029 38.643 39.000 -0.547 0.000 1.001 245 F HN -0.128 nan 8.300 nan 0.000 0.479 246 K N 0.063 120.546 120.400 0.139 0.000 2.097 246 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 246 K C 2.297 178.896 176.600 -0.002 0.000 1.049 246 K CA 1.321 57.646 56.287 0.064 0.000 0.933 246 K CB -0.060 32.476 32.500 0.061 0.000 0.717 246 K HN 0.243 nan 8.250 nan 0.000 0.442 247 R N 0.485 120.989 120.500 0.006 0.000 2.061 247 R HA -0.086 4.253 4.340 -0.001 0.000 0.230 247 R C 2.354 178.610 176.300 -0.073 0.000 1.140 247 R CA 1.863 57.955 56.100 -0.014 0.000 0.940 247 R CB -0.129 30.179 30.300 0.013 0.000 0.839 247 R HN 0.103 nan 8.270 nan 0.000 0.429 248 K N -0.786 119.547 120.400 -0.113 0.000 2.148 248 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 248 K C 1.550 177.844 176.600 -0.511 0.000 1.050 248 K CA 1.419 57.542 56.287 -0.274 0.000 0.942 248 K CB -0.021 32.318 32.500 -0.268 0.000 0.724 248 K HN 0.379 nan 8.250 nan 0.000 0.446 249 H N -0.642 118.237 119.070 -0.319 0.000 2.740 249 H HA 0.225 4.780 4.556 -0.001 0.000 0.265 249 H C -0.199 175.021 175.328 -0.181 0.000 0.978 249 H CA -0.059 55.781 56.048 -0.347 0.000 1.198 249 H CB 0.716 30.022 29.762 -0.760 0.000 1.467 249 H HN -0.013 nan 8.280 nan 0.000 0.511 250 K N 0.484 120.857 120.400 -0.044 0.000 3.281 250 K HA -0.192 4.128 4.320 -0.001 0.000 0.295 250 K C -0.844 175.787 176.600 0.052 0.000 1.233 250 K CA 0.899 57.188 56.287 0.004 0.000 0.866 250 K CB -1.307 31.195 32.500 0.002 0.000 1.265 250 K HN 0.465 nan 8.250 nan 0.000 0.482 251 K N 0.209 120.659 120.400 0.084 0.000 2.482 251 K HA 0.369 4.688 4.320 -0.001 0.000 0.251 251 K C -1.334 175.342 176.600 0.127 0.000 0.936 251 K CA -1.156 55.223 56.287 0.153 0.000 0.791 251 K CB 2.083 34.761 32.500 0.296 0.000 1.213 251 K HN -0.152 nan 8.250 nan 0.000 0.428 252 D N 3.720 124.134 120.400 0.022 0.000 2.316 252 D HA 0.131 4.771 4.640 -0.001 0.000 0.245 252 D C 0.806 176.905 176.300 -0.334 0.000 1.171 252 D CA -0.782 53.170 54.000 -0.080 0.000 0.856 252 D CB 0.896 41.672 40.800 -0.040 0.000 1.090 252 D HN 0.715 nan 8.370 nan 0.000 0.476 253 I N 1.077 121.345 120.570 -0.503 0.000 3.728 253 I HA -0.008 4.161 4.170 -0.001 0.000 0.307 253 I C 1.696 177.585 176.117 -0.379 0.000 1.276 253 I CA -0.042 60.772 61.300 -0.810 0.000 1.285 253 I CB -0.136 37.305 38.000 -0.931 0.000 1.038 253 I HN 0.235 nan 8.210 nan 0.000 0.445 254 S N 2.257 117.822 115.700 -0.225 0.000 2.406 254 S HA -0.337 4.132 4.470 -0.001 0.000 0.242 254 S C 1.593 176.147 174.600 -0.076 0.000 1.079 254 S CA 2.225 60.356 58.200 -0.115 0.000 1.133 254 S CB -1.059 62.101 63.200 -0.065 0.000 1.005 254 S HN 0.742 nan 8.310 nan 0.000 0.443 255 E N 1.540 121.702 120.200 -0.063 0.000 2.494 255 E HA 0.126 4.475 4.350 -0.001 0.000 0.193 255 E C 0.078 176.681 176.600 0.004 0.000 1.074 255 E CA -0.192 56.198 56.400 -0.016 0.000 0.867 255 E CB -0.172 29.530 29.700 0.003 0.000 0.924 255 E HN 0.457 nan 8.360 nan 0.000 0.502 256 N N 1.803 120.494 118.700 -0.015 0.000 2.558 256 N HA 0.024 4.763 4.740 -0.001 0.000 0.233 256 N C 0.414 175.935 175.510 0.019 0.000 1.038 256 N CA 0.058 53.128 53.050 0.035 0.000 0.934 256 N CB 0.571 39.113 38.487 0.091 0.000 1.175 256 N HN -0.052 nan 8.380 nan 0.000 0.512 257 K N 1.815 122.236 120.400 0.035 0.000 2.293 257 K HA -0.212 4.108 4.320 -0.001 0.000 0.204 257 K C 1.581 178.206 176.600 0.043 0.000 1.045 257 K CA 1.196 57.508 56.287 0.042 0.000 0.933 257 K CB 0.300 32.834 32.500 0.057 0.000 0.736 257 K HN 0.438 nan 8.250 nan 0.000 0.463 258 R N 0.511 121.036 120.500 0.041 0.000 2.066 258 R HA -0.000 4.339 4.340 -0.001 0.000 0.224 258 R C 2.186 178.499 176.300 0.021 0.000 1.122 258 R CA 1.151 57.274 56.100 0.038 0.000 0.974 258 R CB -0.191 30.134 30.300 0.041 0.000 0.871 258 R HN 0.131 nan 8.270 nan 0.000 0.435 259 A N 0.339 123.164 122.820 0.009 0.000 1.877 259 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 259 A C 2.239 179.791 177.584 -0.052 0.000 1.186 259 A CA 1.740 53.755 52.037 -0.035 0.000 0.620 259 A CB -0.749 18.206 19.000 -0.075 0.000 0.822 259 A HN 0.212 nan 8.150 nan 0.000 0.443 260 V N 0.040 119.929 119.914 -0.041 0.000 2.332 260 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 260 V C 2.647 178.751 176.094 0.016 0.000 1.055 260 V CA 2.345 64.633 62.300 -0.019 0.000 1.038 260 V CB -0.832 30.987 31.823 -0.007 0.000 0.651 260 V HN 0.538 nan 8.190 nan 0.000 0.450 261 R N -0.422 120.094 120.500 0.026 0.000 2.115 261 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 261 R C 2.520 178.835 176.300 0.025 0.000 1.111 261 R CA 1.187 57.308 56.100 0.036 0.000 0.976 261 R CB -0.295 30.034 30.300 0.048 0.000 0.870 261 R HN 0.494 nan 8.270 nan 0.000 0.445 262 R N 0.259 120.768 120.500 0.016 0.000 2.075 262 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 262 R C 2.245 178.555 176.300 0.017 0.000 1.126 262 R CA 0.908 57.015 56.100 0.012 0.000 0.963 262 R CB -0.408 29.896 30.300 0.008 0.000 0.858 262 R HN 0.094 nan 8.270 nan 0.000 0.435 263 L N 1.314 122.548 121.223 0.018 0.000 2.017 263 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 263 L C 2.454 179.372 176.870 0.080 0.000 1.073 263 L CA 1.756 56.622 54.840 0.044 0.000 0.745 263 L CB -0.424 41.660 42.059 0.042 0.000 0.894 263 L HN -0.018 nan 8.230 nan 0.000 0.432 264 R N -1.367 119.178 120.500 0.076 0.000 2.105 264 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 264 R C 2.042 178.383 176.300 0.068 0.000 1.135 264 R CA 2.121 58.274 56.100 0.088 0.000 0.967 264 R CB -0.478 29.864 30.300 0.070 0.000 0.861 264 R HN 0.421 nan 8.270 nan 0.000 0.442 265 T N 0.115 114.692 114.554 0.038 0.000 2.821 265 T HA -0.065 4.284 4.350 -0.001 0.000 0.267 265 T C 1.722 176.435 174.700 0.022 0.000 1.046 265 T CA 1.243 63.354 62.100 0.018 0.000 1.139 265 T CB -0.228 68.639 68.868 -0.002 0.000 0.871 265 T HN 0.482 nan 8.240 nan 0.000 0.454 266 A N 0.457 123.291 122.820 0.024 0.000 1.898 266 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 266 A C 2.690 180.297 177.584 0.038 0.000 1.181 266 A CA 1.334 53.377 52.037 0.009 0.000 0.620 266 A CB -1.256 17.735 19.000 -0.015 0.000 0.819 266 A HN 0.615 nan 8.150 nan 0.000 0.442 267 C N -0.808 118.551 119.300 0.099 0.000 2.432 267 C HA -0.097 4.362 4.460 -0.001 0.000 0.277 267 C C 2.681 177.739 174.990 0.114 0.000 1.249 267 C CA 1.228 60.348 59.018 0.169 0.000 1.725 267 C CB -1.004 26.891 27.740 0.258 0.000 2.028 267 C HN 0.688 nan 8.230 nan 0.000 0.477 268 E N 0.686 120.942 120.200 0.094 0.000 2.160 268 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 268 E C 2.381 178.997 176.600 0.027 0.000 0.991 268 E CA 0.955 57.399 56.400 0.073 0.000 0.810 268 E CB -0.336 29.408 29.700 0.072 0.000 0.742 268 E HN 0.557 nan 8.360 nan 0.000 0.466 269 R N -0.324 120.185 120.500 0.015 0.000 2.093 269 R HA -0.013 4.327 4.340 -0.001 0.000 0.224 269 R C 2.183 178.465 176.300 -0.030 0.000 1.101 269 R CA 0.943 57.035 56.100 -0.012 0.000 0.979 269 R CB -0.073 30.218 30.300 -0.016 0.000 0.877 269 R HN 0.112 nan 8.270 nan 0.000 0.441 270 A N 1.303 124.111 122.820 -0.019 0.000 1.897 270 A HA -0.164 4.155 4.320 -0.001 0.000 0.215 270 A C 2.051 179.569 177.584 -0.110 0.000 1.181 270 A CA 1.324 53.338 52.037 -0.037 0.000 0.620 270 A CB -0.384 18.630 19.000 0.022 0.000 0.821 270 A HN 0.283 nan 8.150 nan 0.000 0.443 271 K N -0.233 120.083 120.400 -0.139 0.000 2.063 271 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 271 K C 2.237 178.703 176.600 -0.223 0.000 1.048 271 K CA 1.549 57.645 56.287 -0.317 0.000 0.928 271 K CB -0.204 32.196 32.500 -0.168 0.000 0.713 271 K HN 0.438 nan 8.250 nan 0.000 0.442 272 R N -0.280 120.153 120.500 -0.111 0.000 2.081 272 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 272 R C 2.348 178.595 176.300 -0.087 0.000 1.131 272 R CA 1.936 57.986 56.100 -0.083 0.000 0.960 272 R CB -0.375 29.888 30.300 -0.060 0.000 0.856 272 R HN 0.263 nan 8.270 nan 0.000 0.436 273 T N 1.346 115.848 114.554 -0.087 0.000 2.777 273 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 273 T C 1.580 176.230 174.700 -0.083 0.000 1.040 273 T CA 0.799 62.856 62.100 -0.073 0.000 1.141 273 T CB -0.120 68.710 68.868 -0.062 0.000 0.868 273 T HN 0.000 nan 8.240 nan 0.000 0.444 274 L N 1.429 122.575 121.223 -0.130 0.000 2.261 274 L HA 0.014 4.353 4.340 -0.001 0.000 0.216 274 L C 2.465 179.276 176.870 -0.099 0.000 1.114 274 L CA 1.255 56.013 54.840 -0.137 0.000 0.777 274 L CB -0.984 40.910 42.059 -0.275 0.000 0.910 274 L HN 0.162 nan 8.230 nan 0.000 0.440 275 S N -1.972 113.670 115.700 -0.096 0.000 2.481 275 S HA -0.026 4.444 4.470 -0.001 0.000 0.231 275 S C 1.880 176.458 174.600 -0.037 0.000 0.996 275 S CA 1.036 59.203 58.200 -0.055 0.000 0.942 275 S CB 0.105 63.277 63.200 -0.048 0.000 0.768 275 S HN 0.445 nan 8.310 nan 0.000 0.520 276 S N -0.119 115.558 115.700 -0.039 0.000 2.589 276 S HA 0.319 4.788 4.470 -0.001 0.000 0.235 276 S C 0.433 175.018 174.600 -0.024 0.000 1.051 276 S CA -0.384 57.799 58.200 -0.028 0.000 0.978 276 S CB 0.730 63.913 63.200 -0.028 0.000 0.929 276 S HN 0.244 nan 8.310 nan 0.000 0.523 277 S N 0.930 116.613 115.700 -0.028 0.000 2.677 277 S HA 0.365 4.835 4.470 -0.001 0.000 0.304 277 S C 0.946 175.537 174.600 -0.015 0.000 1.108 277 S CA -0.607 57.581 58.200 -0.020 0.000 0.944 277 S CB 1.643 64.829 63.200 -0.023 0.000 1.127 277 S HN 0.385 nan 8.310 nan 0.000 0.511 278 T N -1.214 113.337 114.554 -0.005 0.000 3.081 278 T HA 0.158 4.507 4.350 -0.001 0.000 0.255 278 T C 0.294 175.001 174.700 0.012 0.000 1.113 278 T CA 0.171 62.275 62.100 0.007 0.000 1.082 278 T CB -0.441 68.433 68.868 0.010 0.000 0.939 278 T HN 0.732 nan 8.240 nan 0.000 0.506 279 Q N -0.431 119.371 119.800 0.004 0.000 2.527 279 Q HA 0.710 5.049 4.340 -0.001 0.000 0.280 279 Q C -2.124 173.875 176.000 -0.002 0.000 0.977 279 Q CA -1.467 54.343 55.803 0.012 0.000 0.837 279 Q CB 1.480 30.231 28.738 0.022 0.000 1.454 279 Q HN 0.165 nan 8.270 nan 0.000 0.387 280 A N 0.957 123.780 122.820 0.006 0.000 2.556 280 A HA 0.849 5.168 4.320 -0.001 0.000 0.294 280 A C -0.958 176.619 177.584 -0.012 0.000 1.091 280 A CA -0.359 51.670 52.037 -0.013 0.000 0.704 280 A CB 2.100 21.085 19.000 -0.026 0.000 1.300 280 A HN 0.950 nan 8.150 nan 0.000 0.406 281 S N 1.042 116.712 115.700 -0.051 0.000 2.475 281 S HA 0.722 5.191 4.470 -0.001 0.000 0.298 281 S C -0.477 174.037 174.600 -0.143 0.000 1.119 281 S CA -0.587 57.557 58.200 -0.094 0.000 1.085 281 S CB 0.958 64.091 63.200 -0.112 0.000 1.028 281 S HN 0.494 nan 8.310 nan 0.000 0.489 282 I N 2.386 122.830 120.570 -0.211 0.000 2.330 282 I HA 0.371 4.540 4.170 -0.001 0.000 0.286 282 I C -0.024 175.901 176.117 -0.320 0.000 1.025 282 I CA -0.216 60.922 61.300 -0.270 0.000 1.197 282 I CB 0.602 38.340 38.000 -0.437 0.000 1.358 282 I HN 0.808 nan 8.210 nan 0.000 0.467 283 E N 7.309 127.325 120.200 -0.307 0.000 2.141 283 E HA 0.537 4.886 4.350 -0.001 0.000 0.259 283 E C -0.782 175.717 176.600 -0.169 0.000 0.883 283 E CA -0.339 55.792 56.400 -0.447 0.000 0.744 283 E CB 2.212 31.465 29.700 -0.745 0.000 1.150 283 E HN 0.458 nan 8.360 nan 0.000 0.420 284 I N 2.962 123.555 120.570 0.038 0.000 2.448 284 I HA 0.197 4.366 4.170 -0.001 0.000 0.281 284 I C -0.456 175.790 176.117 0.214 0.000 1.027 284 I CA -0.887 60.478 61.300 0.108 0.000 1.111 284 I CB 1.320 39.386 38.000 0.110 0.000 1.236 284 I HN 0.275 nan 8.210 nan 0.000 0.452 285 D N 4.722 125.233 120.400 0.184 0.000 2.389 285 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 285 D C 0.455 176.823 176.300 0.115 0.000 1.128 285 D CA 0.453 54.562 54.000 0.183 0.000 0.884 285 D CB 1.041 41.926 40.800 0.142 0.000 1.194 285 D HN 0.562 nan 8.370 nan 0.000 0.441 286 S N 0.774 116.534 115.700 0.099 0.000 3.484 286 S HA -0.187 4.282 4.470 -0.001 0.000 0.384 286 S C 1.164 175.796 174.600 0.053 0.000 0.932 286 S CA -0.137 58.100 58.200 0.061 0.000 1.293 286 S CB -0.892 62.330 63.200 0.036 0.000 0.919 286 S HN 0.526 nan 8.310 nan 0.000 0.540 287 L N 0.302 121.564 121.223 0.066 0.000 1.973 287 L HA 0.046 4.385 4.340 -0.001 0.000 0.208 287 L C 0.889 177.749 176.870 -0.018 0.000 1.073 287 L CA 1.997 56.830 54.840 -0.012 0.000 0.746 287 L CB -0.075 41.928 42.059 -0.093 0.000 0.891 287 L HN 0.697 nan 8.230 nan 0.000 0.433 288 Y N 1.288 121.467 120.300 -0.202 0.000 2.328 288 Y HA 0.293 4.842 4.550 -0.001 0.000 0.333 288 Y C 0.691 176.574 175.900 -0.029 0.000 0.958 288 Y CA -0.990 57.016 58.100 -0.157 0.000 1.167 288 Y CB 0.703 39.016 38.460 -0.244 0.000 1.151 288 Y HN 0.468 nan 8.280 nan 0.000 0.470 289 E N 2.917 122.941 120.200 -0.294 0.000 3.414 289 E HA -0.325 4.024 4.350 -0.001 0.000 0.386 289 E C 0.790 177.324 176.600 -0.111 0.000 1.447 289 E CA 1.646 57.875 56.400 -0.285 0.000 1.430 289 E CB -1.474 27.965 29.700 -0.435 0.000 1.533 289 E HN 0.822 nan 8.360 nan 0.000 0.423 290 G N 0.585 109.341 108.800 -0.074 0.000 3.342 290 G HA2 0.428 4.387 3.960 -0.001 0.000 0.252 290 G HA3 0.428 4.387 3.960 -0.001 0.000 0.252 290 G C 0.248 175.155 174.900 0.011 0.000 1.011 290 G CA -0.179 44.907 45.100 -0.023 0.000 0.869 290 G HN 0.168 nan 8.290 nan 0.000 0.514 291 I N 2.135 122.726 120.570 0.036 0.000 2.441 291 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 291 I C -0.723 175.470 176.117 0.126 0.000 1.049 291 I CA -0.754 60.578 61.300 0.053 0.000 1.381 291 I CB 1.143 39.117 38.000 -0.044 0.000 1.409 291 I HN -0.110 nan 8.210 nan 0.000 0.523 292 D N 5.714 126.186 120.400 0.121 0.000 2.256 292 D HA 0.180 4.819 4.640 -0.001 0.000 0.250 292 D C -0.697 175.833 176.300 0.384 0.000 1.093 292 D CA 0.020 54.135 54.000 0.191 0.000 0.882 292 D CB 1.553 42.360 40.800 0.012 0.000 1.185 292 D HN 0.214 nan 8.370 nan 0.000 0.437 293 F N 3.350 123.459 119.950 0.265 0.000 2.293 293 F HA 0.217 4.744 4.527 -0.001 0.000 0.370 293 F C -1.246 174.757 175.800 0.338 0.000 1.090 293 F CA -0.986 57.191 58.000 0.294 0.000 1.133 293 F CB -0.027 39.090 39.000 0.194 0.000 1.360 293 F HN 0.127 nan 8.300 nan 0.000 0.489 294 Y N 3.447 123.676 120.300 -0.118 0.000 2.331 294 Y HA 0.580 5.129 4.550 -0.001 0.000 0.338 294 Y C 0.637 176.320 175.900 -0.361 0.000 0.976 294 Y CA -0.708 57.275 58.100 -0.195 0.000 1.137 294 Y CB 1.586 40.010 38.460 -0.061 0.000 1.172 294 Y HN 0.580 nan 8.280 nan 0.000 0.478 295 T N 1.073 115.441 114.554 -0.310 0.000 2.661 295 T HA 0.711 5.060 4.350 -0.001 0.000 0.305 295 T C -1.431 173.163 174.700 -0.178 0.000 1.535 295 T CA -0.295 61.632 62.100 -0.287 0.000 1.000 295 T CB 0.748 69.292 68.868 -0.541 0.000 1.811 295 T HN 0.611 nan 8.240 nan 0.000 0.471 296 S N 0.054 115.732 115.700 -0.036 0.000 2.588 296 S HA 0.811 5.280 4.470 -0.001 0.000 0.269 296 S C -1.808 172.921 174.600 0.215 0.000 1.157 296 S CA -0.842 57.389 58.200 0.050 0.000 0.824 296 S CB 1.031 64.246 63.200 0.025 0.000 1.126 296 S HN 0.871 nan 8.310 nan 0.000 0.464 297 I N 0.089 120.786 120.570 0.212 0.000 2.934 297 I HA 0.791 4.960 4.170 -0.001 0.000 0.306 297 I C -0.023 176.166 176.117 0.119 0.000 1.110 297 I CA -0.839 60.596 61.300 0.226 0.000 1.019 297 I CB 1.875 40.044 38.000 0.281 0.000 1.227 297 I HN 0.882 nan 8.210 nan 0.000 0.434 298 T N -1.020 113.592 114.554 0.096 0.000 2.888 298 T HA 0.478 4.827 4.350 -0.001 0.000 0.284 298 T C 0.779 175.531 174.700 0.086 0.000 1.017 298 T CA -0.782 61.359 62.100 0.068 0.000 1.022 298 T CB 2.027 70.927 68.868 0.054 0.000 1.013 298 T HN 0.837 nan 8.240 nan 0.000 0.465 299 R N 1.337 121.881 120.500 0.074 0.000 2.103 299 R HA -0.168 4.171 4.340 -0.001 0.000 0.242 299 R C 2.352 178.739 176.300 0.145 0.000 1.142 299 R CA 1.879 58.049 56.100 0.116 0.000 0.960 299 R CB -0.983 29.361 30.300 0.073 0.000 0.858 299 R HN 0.853 nan 8.270 nan 0.000 0.439 300 A N 1.112 123.980 122.820 0.080 0.000 1.908 300 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 300 A C 2.235 179.832 177.584 0.022 0.000 1.181 300 A CA 1.312 53.378 52.037 0.048 0.000 0.627 300 A CB -0.588 18.428 19.000 0.027 0.000 0.818 300 A HN 0.247 nan 8.150 nan 0.000 0.445 301 R N -1.635 118.876 120.500 0.019 0.000 2.092 301 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 301 R C 1.935 178.187 176.300 -0.080 0.000 1.119 301 R CA 1.513 57.581 56.100 -0.053 0.000 0.970 301 R CB -0.765 29.496 30.300 -0.065 0.000 0.864 301 R HN 0.593 nan 8.270 nan 0.000 0.440 302 F N 2.177 122.055 119.950 -0.120 0.000 2.069 302 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 302 F C 1.930 177.644 175.800 -0.144 0.000 1.113 302 F CA 1.809 59.739 58.000 -0.118 0.000 1.214 302 F CB -0.254 38.730 39.000 -0.027 0.000 0.978 302 F HN 0.047 nan 8.300 nan 0.000 0.474 303 E N -0.216 119.911 120.200 -0.123 0.000 2.085 303 E HA -0.303 4.046 4.350 -0.001 0.000 0.194 303 E C 2.025 178.417 176.600 -0.346 0.000 0.994 303 E CA 1.484 57.770 56.400 -0.190 0.000 0.801 303 E CB -0.333 29.414 29.700 0.078 0.000 0.743 303 E HN 0.613 nan 8.360 nan 0.000 0.453 304 E N 1.475 121.535 120.200 -0.235 0.000 2.077 304 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 304 E C 1.934 178.352 176.600 -0.303 0.000 0.989 304 E CA 1.105 57.374 56.400 -0.219 0.000 0.800 304 E CB -0.342 29.271 29.700 -0.145 0.000 0.746 304 E HN 0.234 nan 8.360 nan 0.000 0.452 305 L N -0.020 120.979 121.223 -0.373 0.000 2.191 305 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 305 L C 1.249 177.845 176.870 -0.457 0.000 1.103 305 L CA 1.468 56.083 54.840 -0.375 0.000 0.769 305 L CB -0.316 41.514 42.059 -0.382 0.000 0.908 305 L HN 0.213 nan 8.230 nan 0.000 0.438 306 N N -1.145 117.114 118.700 -0.735 0.000 2.184 306 N HA 0.180 4.920 4.740 -0.001 0.000 0.206 306 N C 1.675 176.604 175.510 -0.969 0.000 1.151 306 N CA 0.466 52.931 53.050 -0.975 0.000 0.878 306 N CB 0.416 37.885 38.487 -1.697 0.000 1.014 306 N HN 0.130 nan 8.380 nan 0.000 0.512 307 A N 2.297 124.745 122.820 -0.620 0.000 1.894 307 A HA -0.358 3.961 4.320 -0.001 0.000 0.220 307 A C 1.910 179.367 177.584 -0.213 0.000 1.237 307 A CA 2.459 54.295 52.037 -0.334 0.000 0.660 307 A CB -0.846 18.040 19.000 -0.190 0.000 0.835 307 A HN 0.547 nan 8.150 nan 0.000 0.461 308 D N -0.391 119.898 120.400 -0.185 0.000 2.123 308 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 308 D C 1.694 177.955 176.300 -0.065 0.000 0.992 308 D CA 1.623 55.565 54.000 -0.097 0.000 0.833 308 D CB -0.726 40.024 40.800 -0.084 0.000 0.954 308 D HN 0.304 nan 8.370 nan 0.000 0.455 309 L N -0.373 120.780 121.223 -0.117 0.000 2.093 309 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 309 L C 2.455 179.406 176.870 0.136 0.000 1.085 309 L CA 0.953 55.800 54.840 0.012 0.000 0.755 309 L CB -0.998 41.109 42.059 0.079 0.000 0.904 309 L HN -0.049 nan 8.230 nan 0.000 0.435 310 F N 0.115 119.987 119.950 -0.130 0.000 2.146 310 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 310 F C 2.618 178.371 175.800 -0.078 0.000 1.096 310 F CA 0.985 58.895 58.000 -0.150 0.000 1.275 310 F CB -0.963 37.907 39.000 -0.217 0.000 1.008 310 F HN 0.098 nan 8.300 nan 0.000 0.480 311 R N -0.308 120.273 120.500 0.134 0.000 2.075 311 R HA -0.055 4.285 4.340 -0.001 0.000 0.232 311 R C 2.533 178.866 176.300 0.055 0.000 1.126 311 R CA 1.084 57.226 56.100 0.071 0.000 0.963 311 R CB -1.116 29.210 30.300 0.042 0.000 0.858 311 R HN 0.331 nan 8.270 nan 0.000 0.435 312 G N -0.041 108.791 108.800 0.054 0.000 2.462 312 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 312 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 312 G C 1.334 176.274 174.900 0.068 0.000 1.121 312 G CA 1.187 46.319 45.100 0.053 0.000 0.758 312 G HN 0.240 nan 8.290 nan 0.000 0.559 313 T N 0.838 115.420 114.554 0.047 0.000 2.802 313 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 313 T C 2.289 177.110 174.700 0.202 0.000 1.062 313 T CA 0.983 63.091 62.100 0.013 0.000 1.133 313 T CB -0.184 68.662 68.868 -0.037 0.000 0.852 313 T HN 0.255 nan 8.240 nan 0.000 0.485 314 L N 0.279 121.544 121.223 0.070 0.000 2.313 314 L HA 0.004 4.343 4.340 -0.001 0.000 0.214 314 L C 2.261 179.079 176.870 -0.086 0.000 1.119 314 L CA 0.524 55.305 54.840 -0.098 0.000 0.809 314 L CB -0.370 41.534 42.059 -0.258 0.000 0.933 314 L HN 0.118 nan 8.230 nan 0.000 0.449 315 D N 0.594 121.011 120.400 0.029 0.000 2.084 315 D HA -0.136 4.503 4.640 -0.001 0.000 0.194 315 D C -0.399 175.939 176.300 0.062 0.000 0.990 315 D CA 1.320 55.347 54.000 0.044 0.000 0.826 315 D CB -1.595 39.241 40.800 0.061 0.000 0.971 315 D HN 0.211 nan 8.370 nan 0.000 0.453 316 P HA -0.082 nan 4.420 nan 0.000 0.219 316 P C 1.622 178.952 177.300 0.049 0.000 1.146 316 P CA 0.652 63.800 63.100 0.079 0.000 0.808 316 P CB 0.174 31.942 31.700 0.115 0.000 0.779 317 V N 0.017 119.981 119.914 0.083 0.000 2.283 317 V HA -0.222 3.897 4.120 -0.001 0.000 0.243 317 V C 2.448 178.581 176.094 0.064 0.000 1.039 317 V CA 1.826 64.175 62.300 0.083 0.000 1.016 317 V CB -1.155 30.680 31.823 0.019 0.000 0.650 317 V HN 0.190 nan 8.190 nan 0.000 0.449 318 E N 0.611 120.812 120.200 0.002 0.000 2.097 318 E HA -0.331 4.019 4.350 -0.001 0.000 0.196 318 E C 2.278 178.936 176.600 0.097 0.000 1.000 318 E CA 1.945 58.410 56.400 0.108 0.000 0.804 318 E CB -0.097 29.663 29.700 0.101 0.000 0.740 318 E HN 0.592 nan 8.360 nan 0.000 0.454 319 K N -0.066 120.373 120.400 0.065 0.000 2.097 319 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 319 K C 2.014 178.648 176.600 0.056 0.000 1.050 319 K CA 1.003 57.322 56.287 0.053 0.000 0.938 319 K CB -0.143 32.379 32.500 0.035 0.000 0.718 319 K HN 0.148 nan 8.250 nan 0.000 0.442 320 A N 1.327 124.185 122.820 0.062 0.000 1.902 320 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 320 A C 1.981 179.620 177.584 0.092 0.000 1.181 320 A CA 1.097 53.174 52.037 0.067 0.000 0.623 320 A CB -0.488 18.555 19.000 0.073 0.000 0.818 320 A HN 0.256 nan 8.150 nan 0.000 0.443 321 L N -0.431 120.866 121.223 0.124 0.000 2.017 321 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 321 L C 2.518 179.442 176.870 0.090 0.000 1.073 321 L CA 1.982 56.899 54.840 0.130 0.000 0.745 321 L CB -1.498 40.657 42.059 0.159 0.000 0.894 321 L HN 0.494 nan 8.230 nan 0.000 0.432 322 R N 0.047 120.594 120.500 0.078 0.000 2.112 322 R HA -0.222 4.117 4.340 -0.001 0.000 0.242 322 R C 1.882 178.212 176.300 0.049 0.000 1.137 322 R CA 2.198 58.333 56.100 0.058 0.000 0.944 322 R CB -0.113 30.218 30.300 0.052 0.000 0.857 322 R HN 0.353 nan 8.270 nan 0.000 0.435 323 D N -0.310 120.119 120.400 0.048 0.000 2.144 323 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 323 D C 1.429 177.755 176.300 0.044 0.000 0.978 323 D CA 1.427 55.452 54.000 0.041 0.000 0.833 323 D CB -0.160 40.661 40.800 0.036 0.000 0.961 323 D HN 0.381 nan 8.370 nan 0.000 0.470 324 A N 0.261 123.113 122.820 0.054 0.000 2.235 324 A HA -0.037 4.282 4.320 -0.001 0.000 0.208 324 A C 0.498 178.113 177.584 0.052 0.000 1.172 324 A CA 0.219 52.289 52.037 0.055 0.000 0.786 324 A CB -0.125 18.916 19.000 0.068 0.000 0.804 324 A HN -0.016 nan 8.150 nan 0.000 0.479 325 K N -1.188 119.241 120.400 0.049 0.000 3.096 325 K HA -0.160 4.159 4.320 -0.001 0.000 0.266 325 K C -0.601 176.026 176.600 0.046 0.000 1.043 325 K CA 0.812 57.125 56.287 0.042 0.000 0.758 325 K CB -2.345 30.176 32.500 0.034 0.000 1.260 325 K HN 0.579 nan 8.250 nan 0.000 0.481 326 L N -0.642 120.617 121.223 0.059 0.000 2.309 326 L HA 0.497 4.836 4.340 -0.001 0.000 0.261 326 L C 0.122 177.032 176.870 0.068 0.000 1.021 326 L CA -1.164 53.716 54.840 0.066 0.000 0.823 326 L CB 1.871 43.981 42.059 0.086 0.000 1.366 326 L HN 0.015 nan 8.230 nan 0.000 0.423 327 D N -0.785 119.652 120.400 0.061 0.000 2.299 327 D HA 0.272 4.912 4.640 -0.001 0.000 0.243 327 D C 0.621 176.963 176.300 0.069 0.000 0.982 327 D CA -0.536 53.489 54.000 0.040 0.000 0.924 327 D CB 1.716 42.523 40.800 0.012 0.000 1.238 327 D HN 0.363 nan 8.370 nan 0.000 0.484 328 K N 0.215 120.626 120.400 0.019 0.000 2.077 328 K HA -0.217 4.102 4.320 -0.001 0.000 0.213 328 K C 1.864 178.564 176.600 0.167 0.000 1.051 328 K CA 1.947 58.267 56.287 0.055 0.000 0.929 328 K CB -0.371 31.975 32.500 -0.257 0.000 0.715 328 K HN 0.551 nan 8.250 nan 0.000 0.451 329 S N 1.023 116.761 115.700 0.063 0.000 2.469 329 S HA -0.184 4.286 4.470 -0.001 0.000 0.238 329 S C 1.692 176.327 174.600 0.059 0.000 0.998 329 S CA 1.024 59.256 58.200 0.053 0.000 0.957 329 S CB -0.208 62.997 63.200 0.009 0.000 0.764 329 S HN 0.356 nan 8.310 nan 0.000 0.514 330 Q N 0.142 119.989 119.800 0.079 0.000 2.444 330 Q HA 0.250 4.589 4.340 -0.001 0.000 0.206 330 Q C -0.325 175.731 176.000 0.093 0.000 0.948 330 Q CA 0.053 55.899 55.803 0.072 0.000 0.946 330 Q CB 0.052 28.831 28.738 0.068 0.000 1.027 330 Q HN 0.492 nan 8.270 nan 0.000 0.513 331 I N 0.923 121.568 120.570 0.124 0.000 2.379 331 I HA -0.016 4.153 4.170 -0.001 0.000 0.290 331 I C 1.140 177.297 176.117 0.066 0.000 1.063 331 I CA 0.465 61.827 61.300 0.104 0.000 1.351 331 I CB 0.380 38.441 38.000 0.100 0.000 1.410 331 I HN 0.177 nan 8.210 nan 0.000 0.505 332 H N 4.999 124.059 119.070 -0.016 0.000 2.363 332 H HA -0.005 4.550 4.556 -0.001 0.000 0.301 332 H C -0.358 174.931 175.328 -0.065 0.000 1.074 332 H CA 1.155 57.184 56.048 -0.032 0.000 1.354 332 H CB 0.636 30.383 29.762 -0.024 0.000 1.397 332 H HN 0.646 nan 8.280 nan 0.000 0.516 333 D N -0.773 119.693 120.400 0.111 0.000 2.756 333 D HA 0.351 4.990 4.640 -0.001 0.000 0.226 333 D C -1.172 175.070 176.300 -0.096 0.000 1.186 333 D CA -0.444 53.552 54.000 -0.006 0.000 0.845 333 D CB 2.654 43.446 40.800 -0.013 0.000 1.610 333 D HN 0.083 nan 8.370 nan 0.000 0.465 334 I N 1.626 122.096 120.570 -0.166 0.000 2.410 334 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 334 I C -0.884 175.148 176.117 -0.142 0.000 1.009 334 I CA -0.962 60.215 61.300 -0.205 0.000 1.111 334 I CB 1.601 39.387 38.000 -0.357 0.000 1.262 334 I HN 0.046 nan 8.210 nan 0.000 0.443 335 V N 7.197 127.078 119.914 -0.056 0.000 2.435 335 V HA 0.391 4.510 4.120 -0.001 0.000 0.290 335 V C 0.148 176.294 176.094 0.087 0.000 1.030 335 V CA -0.588 61.708 62.300 -0.008 0.000 0.881 335 V CB 1.927 33.797 31.823 0.077 0.000 0.983 335 V HN 0.495 nan 8.190 nan 0.000 0.445 336 L N 5.468 126.746 121.223 0.092 0.000 2.276 336 L HA 0.655 4.994 4.340 -0.001 0.000 0.286 336 L C -0.370 176.602 176.870 0.171 0.000 1.061 336 L CA -0.285 54.648 54.840 0.156 0.000 0.807 336 L CB 1.622 43.740 42.059 0.098 0.000 1.177 336 L HN 0.502 nan 8.230 nan 0.000 0.429 337 V N 3.220 123.247 119.914 0.187 0.000 2.841 337 V HA 0.961 5.081 4.120 -0.001 0.000 0.310 337 V C -0.310 175.857 176.094 0.122 0.000 1.090 337 V CA 0.252 62.629 62.300 0.129 0.000 0.930 337 V CB 1.909 33.791 31.823 0.097 0.000 1.014 337 V HN 0.920 nan 8.190 nan 0.000 0.425 338 G N 3.805 112.655 108.800 0.084 0.000 3.225 338 G HA2 0.172 4.131 3.960 -0.001 0.000 0.686 338 G HA3 0.172 4.131 3.960 -0.001 0.000 0.686 338 G C 0.621 175.562 174.900 0.068 0.000 1.105 338 G CA -0.177 44.969 45.100 0.076 0.000 0.831 338 G HN 1.923 nan 8.290 nan 0.000 0.578 339 G N 0.511 109.327 108.800 0.026 0.000 2.532 339 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.222 339 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.222 339 G C 1.939 176.867 174.900 0.046 0.000 1.102 339 G CA 2.008 47.106 45.100 -0.003 0.000 0.742 339 G HN 1.299 nan 8.290 nan 0.000 0.577 340 S N 0.043 115.803 115.700 0.100 0.000 2.489 340 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 340 S C 2.487 177.183 174.600 0.159 0.000 0.995 340 S CA 1.392 59.697 58.200 0.175 0.000 0.934 340 S CB -0.182 63.171 63.200 0.255 0.000 0.771 340 S HN 0.713 nan 8.310 nan 0.000 0.522 341 T N -0.086 114.556 114.554 0.147 0.000 3.160 341 T HA 0.127 4.476 4.350 -0.001 0.000 0.257 341 T C 1.344 176.081 174.700 0.060 0.000 1.147 341 T CA 0.250 62.437 62.100 0.144 0.000 1.064 341 T CB -0.209 68.786 68.868 0.212 0.000 0.949 341 T HN 0.272 nan 8.240 nan 0.000 0.526 342 R N 0.222 120.749 120.500 0.046 0.000 2.275 342 R HA 0.315 4.654 4.340 -0.001 0.000 0.199 342 R C 0.406 176.703 176.300 -0.005 0.000 0.989 342 R CA 0.072 56.180 56.100 0.014 0.000 1.016 342 R CB -0.194 30.110 30.300 0.006 0.000 0.918 342 R HN 0.454 nan 8.270 nan 0.000 0.473 343 I N 2.735 123.301 120.570 -0.006 0.000 2.587 343 I HA -0.015 4.154 4.170 -0.001 0.000 0.284 343 I C -1.478 174.587 176.117 -0.087 0.000 1.134 343 I CA -1.529 59.749 61.300 -0.036 0.000 1.410 343 I CB 1.026 38.987 38.000 -0.066 0.000 1.392 343 I HN -0.189 nan 8.210 nan 0.000 0.545 344 P HA -0.232 nan 4.420 nan 0.000 0.216 344 P C 1.479 178.721 177.300 -0.096 0.000 1.153 344 P CA 1.179 64.245 63.100 -0.057 0.000 0.858 344 P CB 0.183 31.870 31.700 -0.022 0.000 0.789 345 K N -0.370 119.952 120.400 -0.129 0.000 2.211 345 K HA -0.084 4.235 4.320 -0.001 0.000 0.203 345 K C 1.848 178.267 176.600 -0.303 0.000 1.050 345 K CA 1.278 57.460 56.287 -0.176 0.000 0.945 345 K CB -1.072 31.359 32.500 -0.116 0.000 0.732 345 K HN -0.004 nan 8.250 nan 0.000 0.451 346 I N 1.164 121.479 120.570 -0.424 0.000 2.286 346 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 346 I C 2.086 178.064 176.117 -0.231 0.000 1.104 346 I CA 1.331 62.405 61.300 -0.377 0.000 1.397 346 I CB -0.972 36.833 38.000 -0.324 0.000 1.072 346 I HN 0.365 nan 8.210 nan 0.000 0.417 347 Q N 0.473 120.169 119.800 -0.173 0.000 2.084 347 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 347 Q C 2.221 178.157 176.000 -0.107 0.000 0.978 347 Q CA 1.512 57.234 55.803 -0.136 0.000 0.844 347 Q CB -0.206 28.478 28.738 -0.090 0.000 0.898 347 Q HN 0.429 nan 8.270 nan 0.000 0.426 348 K N 1.249 121.595 120.400 -0.090 0.000 2.009 348 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 348 K C 2.079 178.657 176.600 -0.037 0.000 1.049 348 K CA 1.155 57.411 56.287 -0.052 0.000 0.929 348 K CB -0.196 32.278 32.500 -0.043 0.000 0.714 348 K HN 0.134 nan 8.250 nan 0.000 0.440 349 L N 1.001 122.188 121.223 -0.060 0.000 2.081 349 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 349 L C 2.499 179.372 176.870 0.006 0.000 1.080 349 L CA 1.038 55.862 54.840 -0.026 0.000 0.754 349 L CB -0.268 41.758 42.059 -0.055 0.000 0.893 349 L HN 0.354 nan 8.230 nan 0.000 0.433 350 L N -1.020 120.162 121.223 -0.068 0.000 2.027 350 L HA -0.232 4.108 4.340 -0.001 0.000 0.206 350 L C 2.723 179.698 176.870 0.175 0.000 1.074 350 L CA 1.383 56.210 54.840 -0.022 0.000 0.745 350 L CB -0.311 41.584 42.059 -0.272 0.000 0.898 350 L HN 0.381 nan 8.230 nan 0.000 0.433 351 Q N -0.311 119.533 119.800 0.074 0.000 2.050 351 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 351 Q C 1.766 177.837 176.000 0.118 0.000 0.980 351 Q CA 1.739 57.600 55.803 0.096 0.000 0.840 351 Q CB -0.159 28.593 28.738 0.024 0.000 0.898 351 Q HN 0.498 nan 8.270 nan 0.000 0.424 352 D N 0.393 120.844 120.400 0.084 0.000 2.106 352 D HA -0.181 4.458 4.640 -0.001 0.000 0.191 352 D C 1.520 177.860 176.300 0.067 0.000 0.997 352 D CA 0.983 55.019 54.000 0.061 0.000 0.834 352 D CB -0.443 40.388 40.800 0.052 0.000 0.956 352 D HN 0.143 nan 8.370 nan 0.000 0.448 353 F N -0.012 119.920 119.950 -0.030 0.000 2.126 353 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 353 F C 1.496 177.156 175.800 -0.234 0.000 1.096 353 F CA 1.109 59.032 58.000 -0.129 0.000 1.255 353 F CB -0.173 38.743 39.000 -0.139 0.000 0.997 353 F HN -0.148 nan 8.300 nan 0.000 0.479 354 F N 1.392 121.374 119.950 0.054 0.000 2.701 354 F HA 0.204 4.731 4.527 -0.001 0.000 0.295 354 F C 0.401 176.159 175.800 -0.070 0.000 1.165 354 F CA -0.159 57.821 58.000 -0.033 0.000 1.399 354 F CB -1.412 37.623 39.000 0.059 0.000 0.996 354 F HN -0.022 nan 8.300 nan 0.000 0.513 355 N N 0.542 119.243 118.700 0.002 0.000 2.688 355 N HA -0.226 4.513 4.740 -0.001 0.000 0.258 355 N C 1.172 176.694 175.510 0.020 0.000 1.016 355 N CA 0.357 53.398 53.050 -0.015 0.000 0.747 355 N CB -1.176 37.277 38.487 -0.057 0.000 0.895 355 N HN 0.618 nan 8.380 nan 0.000 0.543 356 G N -0.829 107.994 108.800 0.038 0.000 2.205 356 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.261 356 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.261 356 G C 0.221 175.132 174.900 0.019 0.000 0.980 356 G CA 0.591 45.704 45.100 0.022 0.000 0.632 356 G HN 0.635 nan 8.290 nan 0.000 0.533 357 K N 1.508 121.933 120.400 0.042 0.000 2.527 357 K HA 0.241 4.560 4.320 -0.001 0.000 0.278 357 K C 0.670 177.252 176.600 -0.030 0.000 0.981 357 K CA 0.603 56.893 56.287 0.005 0.000 1.009 357 K CB 0.138 32.646 32.500 0.013 0.000 0.895 357 K HN 0.527 nan 8.250 nan 0.000 0.493 358 E N 3.327 123.495 120.200 -0.052 0.000 2.290 358 E HA 0.133 4.482 4.350 -0.001 0.000 0.277 358 E C -0.842 175.696 176.600 -0.103 0.000 1.035 358 E CA -0.530 55.829 56.400 -0.067 0.000 0.873 358 E CB 0.397 30.060 29.700 -0.061 0.000 1.029 358 E HN 0.170 nan 8.360 nan 0.000 0.419 359 L N 3.196 124.356 121.223 -0.106 0.000 2.350 359 L HA 0.226 4.565 4.340 -0.001 0.000 0.275 359 L C 0.306 177.081 176.870 -0.158 0.000 1.099 359 L CA -0.373 54.386 54.840 -0.135 0.000 0.808 359 L CB 0.583 42.573 42.059 -0.114 0.000 1.149 359 L HN 0.582 nan 8.230 nan 0.000 0.442 360 N N 4.010 122.571 118.700 -0.231 0.000 2.411 360 N HA 0.192 4.931 4.740 -0.001 0.000 0.259 360 N C 0.072 175.453 175.510 -0.215 0.000 1.103 360 N CA -0.027 52.783 53.050 -0.399 0.000 0.954 360 N CB 0.925 38.931 38.487 -0.802 0.000 1.085 360 N HN 0.572 nan 8.380 nan 0.000 0.485 361 K N -0.828 119.523 120.400 -0.082 0.000 2.850 361 K HA 0.086 4.405 4.320 -0.001 0.000 0.175 361 K C 0.372 177.029 176.600 0.095 0.000 1.137 361 K CA -0.320 56.002 56.287 0.059 0.000 1.125 361 K CB -0.289 32.218 32.500 0.013 0.000 0.766 361 K HN 0.276 nan 8.250 nan 0.000 0.438 362 S N 0.269 116.060 115.700 0.152 0.000 2.489 362 S HA 0.155 4.625 4.470 -0.001 0.000 0.228 362 S C 0.828 175.470 174.600 0.071 0.000 0.995 362 S CA -0.071 58.194 58.200 0.108 0.000 0.934 362 S CB -0.468 62.803 63.200 0.119 0.000 0.771 362 S HN 0.357 nan 8.310 nan 0.000 0.522 363 I N 2.689 123.301 120.570 0.071 0.000 2.377 363 I HA 0.251 4.420 4.170 -0.001 0.000 0.293 363 I C -0.463 175.647 176.117 -0.012 0.000 0.987 363 I CA -0.870 60.377 61.300 -0.087 0.000 1.185 363 I CB 0.929 38.677 38.000 -0.421 0.000 1.341 363 I HN -0.005 nan 8.210 nan 0.000 0.455 364 N N 7.854 126.549 118.700 -0.008 0.000 2.301 364 N HA -0.040 4.699 4.740 -0.001 0.000 0.267 364 N C -1.716 173.800 175.510 0.010 0.000 1.304 364 N CA -0.679 52.374 53.050 0.005 0.000 0.851 364 N CB 0.632 39.118 38.487 -0.002 0.000 1.070 364 N HN 0.349 nan 8.380 nan 0.000 0.483 365 P HA -0.155 nan 4.420 nan 0.000 0.217 365 P C 0.691 178.011 177.300 0.033 0.000 1.148 365 P CA 1.221 64.352 63.100 0.052 0.000 0.828 365 P CB 0.200 31.943 31.700 0.072 0.000 0.783 366 D N -0.527 119.880 120.400 0.012 0.000 2.317 366 D HA -0.113 4.526 4.640 -0.001 0.000 0.211 366 D C 1.111 177.415 176.300 0.006 0.000 0.966 366 D CA 0.830 54.829 54.000 -0.002 0.000 0.876 366 D CB -0.338 40.434 40.800 -0.048 0.000 0.927 366 D HN 0.324 nan 8.370 nan 0.000 0.519 367 E N 0.222 120.429 120.200 0.010 0.000 2.498 367 E HA 0.248 4.597 4.350 -0.001 0.000 0.203 367 E C 1.872 178.501 176.600 0.048 0.000 1.013 367 E CA 0.062 56.480 56.400 0.028 0.000 0.927 367 E CB 0.597 30.319 29.700 0.036 0.000 1.012 367 E HN 0.221 nan 8.360 nan 0.000 0.482 368 A N 1.114 123.938 122.820 0.006 0.000 1.883 368 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 368 A C 2.389 179.979 177.584 0.010 0.000 1.186 368 A CA 1.289 53.301 52.037 -0.040 0.000 0.624 368 A CB -0.650 18.318 19.000 -0.053 0.000 0.822 368 A HN 0.126 nan 8.150 nan 0.000 0.444 369 V N -0.252 119.669 119.914 0.013 0.000 2.343 369 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 369 V C 3.032 179.135 176.094 0.016 0.000 1.051 369 V CA 1.933 64.234 62.300 0.001 0.000 1.036 369 V CB -1.232 30.581 31.823 -0.018 0.000 0.654 369 V HN 0.619 nan 8.190 nan 0.000 0.451 370 A N -1.218 121.619 122.820 0.028 0.000 1.969 370 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 370 A C 2.140 179.746 177.584 0.036 0.000 1.169 370 A CA 1.778 53.825 52.037 0.017 0.000 0.635 370 A CB -0.703 18.301 19.000 0.007 0.000 0.810 370 A HN 0.602 nan 8.150 nan 0.000 0.445 371 Y N 0.759 121.025 120.300 -0.057 0.000 2.145 371 Y HA -0.086 4.464 4.550 -0.001 0.000 0.286 371 Y C 2.526 178.400 175.900 -0.043 0.000 1.145 371 Y CA 1.520 59.586 58.100 -0.056 0.000 1.148 371 Y CB -0.800 37.598 38.460 -0.103 0.000 0.981 371 Y HN 0.243 nan 8.280 nan 0.000 0.507 372 G N -0.654 108.269 108.800 0.206 0.000 2.422 372 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 372 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 372 G C 1.806 176.723 174.900 0.029 0.000 1.146 372 G CA 0.886 46.051 45.100 0.108 0.000 0.769 372 G HN 0.580 nan 8.290 nan 0.000 0.547 373 A N 1.013 123.834 122.820 0.002 0.000 1.969 373 A HA 0.350 4.669 4.320 -0.001 0.000 0.218 373 A C 2.753 180.321 177.584 -0.027 0.000 1.169 373 A CA 2.005 54.027 52.037 -0.025 0.000 0.635 373 A CB -0.577 18.405 19.000 -0.030 0.000 0.810 373 A HN 0.693 nan 8.150 nan 0.000 0.445 374 A N -0.549 122.254 122.820 -0.028 0.000 1.930 374 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 374 A C 2.196 179.770 177.584 -0.016 0.000 1.175 374 A CA 1.618 53.637 52.037 -0.030 0.000 0.627 374 A CB -0.746 18.209 19.000 -0.074 0.000 0.815 374 A HN 0.336 nan 8.150 nan 0.000 0.443 375 V N -0.171 119.732 119.914 -0.017 0.000 2.270 375 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 375 V C 2.723 178.735 176.094 -0.137 0.000 1.043 375 V CA 2.319 64.570 62.300 -0.082 0.000 1.014 375 V CB -0.824 31.007 31.823 0.013 0.000 0.645 375 V HN 0.687 nan 8.190 nan 0.000 0.447 376 Q N 0.812 120.570 119.800 -0.070 0.000 2.045 376 Q HA -0.228 4.111 4.340 -0.001 0.000 0.206 376 Q C 2.141 178.095 176.000 -0.076 0.000 0.991 376 Q CA 2.608 58.371 55.803 -0.067 0.000 0.851 376 Q CB -0.771 27.936 28.738 -0.051 0.000 0.911 376 Q HN 0.586 nan 8.270 nan 0.000 0.418 377 A N 0.254 123.036 122.820 -0.063 0.000 1.883 377 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 377 A C 2.322 179.865 177.584 -0.068 0.000 1.186 377 A CA 2.284 54.290 52.037 -0.051 0.000 0.624 377 A CB -1.359 17.622 19.000 -0.032 0.000 0.822 377 A HN 0.575 nan 8.150 nan 0.000 0.444 378 A N 0.638 123.394 122.820 -0.107 0.000 1.883 378 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 378 A C 2.183 179.664 177.584 -0.172 0.000 1.186 378 A CA 1.710 53.654 52.037 -0.155 0.000 0.624 378 A CB -0.869 17.922 19.000 -0.349 0.000 0.822 378 A HN 1.086 nan 8.150 nan 0.000 0.444 379 I N -3.083 117.370 120.570 -0.196 0.000 2.394 379 I HA -0.100 4.069 4.170 -0.001 0.000 0.251 379 I C 1.468 177.536 176.117 -0.083 0.000 1.136 379 I CA 1.295 62.508 61.300 -0.144 0.000 1.425 379 I CB -0.266 37.656 38.000 -0.129 0.000 1.079 379 I HN 0.102 nan 8.210 nan 0.000 0.425 380 L N 0.982 122.164 121.223 -0.069 0.000 2.675 380 L HA 0.121 4.461 4.340 -0.001 0.000 0.239 380 L C 1.541 178.390 176.870 -0.036 0.000 1.151 380 L CA 0.845 55.659 54.840 -0.043 0.000 0.905 380 L CB -0.525 41.512 42.059 -0.037 0.000 1.057 380 L HN 0.307 nan 8.230 nan 0.000 0.435 381 S N -2.186 113.488 115.700 -0.042 0.000 3.526 381 S HA 0.598 5.068 4.470 -0.001 0.000 0.222 381 S C 1.355 175.941 174.600 -0.024 0.000 1.001 381 S CA 0.288 58.471 58.200 -0.028 0.000 0.831 381 S CB 1.219 64.406 63.200 -0.023 0.000 0.941 381 S HN 0.272 nan 8.310 nan 0.000 0.585 382 G N 0.529 109.310 108.800 -0.031 0.000 3.006 382 G HA2 0.047 4.006 3.960 -0.001 0.000 0.195 382 G HA3 0.047 4.006 3.960 -0.001 0.000 0.195 382 G C -0.430 174.467 174.900 -0.004 0.000 1.034 382 G CA 0.368 45.456 45.100 -0.020 0.000 0.807 382 G HN 0.474 nan 8.290 nan 0.000 0.469 383 D N 0.000 120.407 120.400 0.011 0.000 6.856 383 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 383 D CA 0.000 54.031 54.000 0.052 0.000 0.868 383 D CB 0.000 40.834 40.800 0.057 0.000 0.688 383 D HN 0.000 nan 8.370 nan 0.000 0.683