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 1i89_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDLHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.096 176.094 0.003 0.000 1.182 2 V CA 0.000 62.301 62.300 0.002 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 S N 3.096 118.798 115.700 0.003 0.000 2.422 3 S HA 0.454 4.924 4.470 0.000 0.000 0.298 3 S C 0.829 175.432 174.600 0.005 0.000 1.118 3 S CA -0.314 57.888 58.200 0.004 0.000 1.083 3 S CB 1.502 64.704 63.200 0.004 0.000 0.971 3 S HN 0.576 nan 8.310 nan 0.000 0.478 4 V N 5.331 125.248 119.914 0.005 0.000 2.548 4 V HA -0.105 4.015 4.120 0.000 0.000 0.249 4 V C 2.572 178.670 176.094 0.007 0.000 1.055 4 V CA 2.057 64.360 62.300 0.006 0.000 1.065 4 V CB -0.903 30.924 31.823 0.006 0.000 0.681 4 V HN 0.992 nan 8.190 nan 0.000 0.462 5 S N -0.022 115.682 115.700 0.006 0.000 2.402 5 S HA -0.197 4.273 4.470 0.000 0.000 0.229 5 S C 1.745 176.349 174.600 0.007 0.000 1.021 5 S CA 1.342 59.546 58.200 0.006 0.000 0.974 5 S CB -0.376 62.827 63.200 0.006 0.000 0.800 5 S HN 0.709 nan 8.310 nan 0.000 0.484 6 E N 1.224 121.428 120.200 0.006 0.000 2.072 6 E HA -0.018 4.332 4.350 0.000 0.000 0.191 6 E C 2.003 178.608 176.600 0.008 0.000 0.985 6 E CA 1.276 57.680 56.400 0.007 0.000 0.801 6 E CB -0.368 29.336 29.700 0.005 0.000 0.750 6 E HN 0.544 nan 8.360 nan 0.000 0.452 7 I N 0.710 121.285 120.570 0.008 0.000 2.179 7 I HA -0.279 3.891 4.170 0.000 0.000 0.242 7 I C 2.664 178.788 176.117 0.012 0.000 1.088 7 I CA 1.035 62.341 61.300 0.009 0.000 1.357 7 I CB -0.108 37.897 38.000 0.009 0.000 1.051 7 I HN -0.011 nan 8.210 nan 0.000 0.409 8 R N 1.497 122.004 120.500 0.011 0.000 2.081 8 R HA -0.215 4.125 4.340 0.000 0.000 0.235 8 R C 2.185 178.493 176.300 0.012 0.000 1.131 8 R CA 1.769 57.876 56.100 0.012 0.000 0.960 8 R CB -0.291 30.015 30.300 0.011 0.000 0.856 8 R HN 0.198 nan 8.270 nan 0.000 0.436 9 K N -0.609 119.798 120.400 0.011 0.000 2.097 9 K HA -0.006 4.314 4.320 0.000 0.000 0.205 9 K C 1.707 178.314 176.600 0.012 0.000 1.050 9 K CA 1.464 57.757 56.287 0.010 0.000 0.938 9 K CB -0.204 32.302 32.500 0.009 0.000 0.718 9 K HN 0.223 nan 8.250 nan 0.000 0.442 10 A N 0.381 123.208 122.820 0.012 0.000 2.119 10 A HA -0.096 4.224 4.320 0.000 0.000 0.216 10 A C 1.974 179.569 177.584 0.018 0.000 1.152 10 A CA 1.082 53.127 52.037 0.014 0.000 0.708 10 A CB -0.325 18.683 19.000 0.012 0.000 0.805 10 A HN 0.522 nan 8.150 nan 0.000 0.460 11 Q N -0.052 119.759 119.800 0.019 0.000 2.302 11 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 11 Q C 0.924 176.941 176.000 0.027 0.000 0.936 11 Q CA 0.120 55.939 55.803 0.026 0.000 0.886 11 Q CB 0.090 28.843 28.738 0.027 0.000 0.986 11 Q HN 0.798 nan 8.270 nan 0.000 0.487 12 R N -0.439 120.073 120.500 0.020 0.000 2.532 12 R HA 0.642 4.982 4.340 0.000 0.000 0.272 12 R C -0.536 175.772 176.300 0.013 0.000 1.032 12 R CA -0.130 55.979 56.100 0.014 0.000 1.089 12 R CB 0.894 31.200 30.300 0.009 0.000 1.098 12 R HN -0.058 nan 8.270 nan 0.000 0.526 13 A N 0.909 123.733 122.820 0.007 0.000 2.259 13 A HA 0.127 4.447 4.320 0.000 0.000 0.278 13 A C 0.574 178.161 177.584 0.006 0.000 1.107 13 A CA -0.236 51.805 52.037 0.007 0.000 0.828 13 A CB 0.711 19.710 19.000 -0.002 0.000 1.111 13 A HN 0.960 nan 8.150 nan 0.000 0.498 14 E N -0.849 119.356 120.200 0.009 0.000 2.228 14 E HA 0.251 4.601 4.350 0.000 0.000 0.197 14 E C 0.980 177.587 176.600 0.011 0.000 0.909 14 E CA 1.000 57.407 56.400 0.011 0.000 0.911 14 E CB -0.052 29.656 29.700 0.013 0.000 0.887 14 E HN 0.810 nan 8.360 nan 0.000 0.481 15 G N 0.684 109.491 108.800 0.011 0.000 2.557 15 G HA2 0.464 4.424 3.960 0.000 0.000 0.302 15 G HA3 0.464 4.424 3.960 0.000 0.000 0.302 15 G C -2.456 172.450 174.900 0.010 0.000 1.311 15 G CA -1.396 43.712 45.100 0.014 0.000 1.030 15 G HN 0.056 nan 8.290 nan 0.000 0.509 16 P HA 0.276 nan 4.420 nan 0.000 0.271 16 P C -0.096 177.207 177.300 0.004 0.000 1.216 16 P CA 0.010 63.121 63.100 0.018 0.000 0.776 16 P CB 0.935 32.657 31.700 0.036 0.000 0.881 17 A N 3.577 126.391 122.820 -0.010 0.000 2.520 17 A HA 0.341 4.661 4.320 0.000 0.000 0.245 17 A C 0.390 177.968 177.584 -0.010 0.000 1.072 17 A CA 0.626 52.646 52.037 -0.029 0.000 0.761 17 A CB -0.630 18.337 19.000 -0.055 0.000 1.004 17 A HN 0.530 nan 8.150 nan 0.000 0.499 18 T N 2.990 117.534 114.554 -0.016 0.000 2.876 18 T HA 0.492 4.842 4.350 0.000 0.000 0.289 18 T C -0.074 174.620 174.700 -0.009 0.000 1.014 18 T CA -0.208 61.895 62.100 0.005 0.000 0.986 18 T CB 1.012 69.882 68.868 0.004 0.000 1.021 18 T HN 0.467 nan 8.240 nan 0.000 0.458 19 I N 3.438 124.027 120.570 0.031 0.000 2.396 19 I HA 0.206 4.376 4.170 0.000 0.000 0.289 19 I C 0.703 176.813 176.117 -0.011 0.000 1.056 19 I CA -0.070 61.240 61.300 0.016 0.000 1.365 19 I CB 0.800 38.865 38.000 0.109 0.000 1.407 19 I HN 0.554 nan 8.210 nan 0.000 0.509 20 L N 6.508 127.695 121.223 -0.059 0.000 2.701 20 L HA 0.519 4.860 4.340 0.000 0.000 0.238 20 L C 0.462 177.327 176.870 -0.007 0.000 1.106 20 L CA 0.020 54.843 54.840 -0.028 0.000 0.898 20 L CB 0.290 42.328 42.059 -0.036 0.000 1.188 20 L HN 0.716 nan 8.230 nan 0.000 0.508 21 A N 0.660 123.450 122.820 -0.050 0.000 2.594 21 A HA 0.741 5.062 4.320 0.000 0.000 0.296 21 A C -1.510 176.046 177.584 -0.047 0.000 1.056 21 A CA -0.329 51.695 52.037 -0.021 0.000 0.693 21 A CB 1.187 20.199 19.000 0.020 0.000 1.278 21 A HN 0.036 nan 8.150 nan 0.000 0.408 22 I N 1.049 121.594 120.570 -0.042 0.000 2.534 22 I HA 0.653 4.823 4.170 0.000 0.000 0.288 22 I C 0.331 176.389 176.117 -0.098 0.000 1.077 22 I CA -0.543 60.716 61.300 -0.069 0.000 1.051 22 I CB 2.630 40.600 38.000 -0.050 0.000 1.234 22 I HN 0.878 nan 8.210 nan 0.000 0.425 23 G N 2.849 111.569 108.800 -0.134 0.000 2.662 23 G HA2 0.720 4.680 3.960 0.000 0.000 0.302 23 G HA3 0.720 4.680 3.960 0.000 0.000 0.302 23 G C -0.830 173.917 174.900 -0.254 0.000 1.389 23 G CA -0.484 44.523 45.100 -0.155 0.000 0.998 23 G HN 0.576 nan 8.290 nan 0.000 0.502 24 T N -1.532 112.823 114.554 -0.333 0.000 2.930 24 T HA 0.910 5.260 4.350 0.000 0.000 0.290 24 T C -0.251 174.294 174.700 -0.259 0.000 1.052 24 T CA -0.386 61.399 62.100 -0.525 0.000 1.017 24 T CB 2.220 70.332 68.868 -1.260 0.000 1.137 24 T HN 1.922 nan 8.240 nan 0.000 0.511 25 A N 1.283 124.026 122.820 -0.129 0.000 2.604 25 A HA 0.822 5.142 4.320 0.000 0.000 0.295 25 A C -1.521 176.116 177.584 0.087 0.000 1.067 25 A CA -1.114 50.917 52.037 -0.010 0.000 0.683 25 A CB 1.273 20.267 19.000 -0.011 0.000 1.281 25 A HN 0.944 nan 8.150 nan 0.000 0.407 26 N N 0.257 118.974 118.700 0.029 0.000 2.484 26 N HA 0.661 5.401 4.740 0.000 0.000 0.269 26 N C -3.183 172.362 175.510 0.058 0.000 1.237 26 N CA -1.118 51.950 53.050 0.030 0.000 0.838 26 N CB 1.988 40.382 38.487 -0.156 0.000 1.593 26 N HN 0.399 nan 8.380 nan 0.000 0.485 27 P HA 0.047 nan 4.420 nan 0.000 0.267 27 P C -0.034 177.387 177.300 0.202 0.000 1.201 27 P CA -0.079 63.130 63.100 0.182 0.000 0.775 27 P CB 0.571 32.411 31.700 0.233 0.000 0.854 28 A N 2.443 125.355 122.820 0.152 0.000 1.969 28 A HA -0.125 4.195 4.320 0.000 0.000 0.218 28 A C 1.184 178.882 177.584 0.189 0.000 1.169 28 A CA 0.958 53.088 52.037 0.154 0.000 0.635 28 A CB -1.037 18.016 19.000 0.089 0.000 0.810 28 A HN 0.645 nan 8.150 nan 0.000 0.445 29 N N 0.106 118.887 118.700 0.136 0.000 2.427 29 N HA 0.112 4.852 4.740 0.000 0.000 0.269 29 N C -0.736 174.792 175.510 0.031 0.000 1.235 29 N CA 0.036 53.123 53.050 0.061 0.000 0.934 29 N CB 0.007 38.495 38.487 0.000 0.000 1.121 29 N HN 0.293 nan 8.380 nan 0.000 0.480 30 C N 4.999 124.256 119.300 -0.071 0.000 2.285 30 C HA 0.599 5.059 4.460 0.000 0.000 0.335 30 C C -0.470 174.344 174.990 -0.293 0.000 1.267 30 C CA -0.568 58.242 59.018 -0.346 0.000 1.762 30 C CB -0.838 26.729 27.740 -0.288 0.000 2.365 30 C HN 0.489 nan 8.230 nan 0.000 0.527 31 V N 7.679 127.387 119.914 -0.343 0.000 2.350 31 V HA 0.368 4.488 4.120 0.000 0.000 0.285 31 V C 0.008 175.962 176.094 -0.234 0.000 1.014 31 V CA -0.406 61.739 62.300 -0.258 0.000 0.831 31 V CB 1.172 32.853 31.823 -0.238 0.000 1.000 31 V HN 0.793 nan 8.190 nan 0.000 0.433 32 E N 2.895 123.005 120.200 -0.151 0.000 2.360 32 E HA 0.056 4.406 4.350 0.000 0.000 0.269 32 E C 0.614 177.182 176.600 -0.053 0.000 1.022 32 E CA -0.032 56.303 56.400 -0.109 0.000 0.887 32 E CB 1.702 31.364 29.700 -0.063 0.000 0.990 32 E HN 0.683 nan 8.360 nan 0.000 0.426 33 Q N 2.203 121.957 119.800 -0.077 0.000 2.137 33 Q HA -0.128 4.213 4.340 0.000 0.000 0.198 33 Q C 1.827 177.837 176.000 0.018 0.000 0.960 33 Q CA 1.753 57.529 55.803 -0.045 0.000 0.847 33 Q CB -0.013 28.662 28.738 -0.105 0.000 0.915 33 Q HN 0.605 nan 8.270 nan 0.000 0.448 34 S N -0.774 114.925 115.700 -0.002 0.000 2.374 34 S HA -0.197 4.273 4.470 0.000 0.000 0.227 34 S C 1.840 176.474 174.600 0.056 0.000 1.037 34 S CA 1.681 59.887 58.200 0.011 0.000 1.024 34 S CB -1.147 62.052 63.200 -0.001 0.000 0.861 34 S HN 0.567 nan 8.310 nan 0.000 0.456 35 T N -3.091 111.516 114.554 0.089 0.000 3.145 35 T HA 0.277 4.627 4.350 0.000 0.000 0.255 35 T C 1.089 175.937 174.700 0.246 0.000 1.039 35 T CA -0.302 61.879 62.100 0.134 0.000 0.928 35 T CB -0.458 68.472 68.868 0.105 0.000 1.029 35 T HN 0.358 nan 8.240 nan 0.000 0.554 36 Y N 3.267 123.650 120.300 0.137 0.000 2.200 36 Y HA 0.119 4.669 4.550 0.000 0.000 0.290 36 Y C -1.041 175.138 175.900 0.465 0.000 1.137 36 Y CA 0.720 58.989 58.100 0.283 0.000 1.163 36 Y CB -1.077 37.501 38.460 0.197 0.000 0.988 36 Y HN 0.204 nan 8.280 nan 0.000 0.518 37 P HA -0.169 nan 4.420 nan 0.000 0.215 37 P C 1.257 178.776 177.300 0.364 0.000 1.157 37 P CA 2.297 65.692 63.100 0.492 0.000 0.874 37 P CB 0.038 31.901 31.700 0.271 0.000 0.790 38 D N -1.709 118.831 120.400 0.234 0.000 2.097 38 D HA -0.155 4.485 4.640 0.000 0.000 0.195 38 D C 1.755 178.175 176.300 0.199 0.000 0.989 38 D CA 0.995 55.104 54.000 0.181 0.000 0.827 38 D CB -0.922 39.966 40.800 0.147 0.000 0.966 38 D HN 0.120 nan 8.370 nan 0.000 0.456 39 F N 0.357 120.359 119.950 0.087 0.000 2.102 39 F HA -0.249 4.278 4.527 0.000 0.000 0.298 39 F C 2.338 178.152 175.800 0.022 0.000 1.105 39 F CA 1.215 59.248 58.000 0.056 0.000 1.239 39 F CB -0.500 38.552 39.000 0.086 0.000 0.991 39 F HN -0.023 nan 8.300 nan 0.000 0.474 40 Y N -0.571 119.600 120.300 -0.216 0.000 2.263 40 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 40 Y C 1.818 177.553 175.900 -0.275 0.000 1.130 40 Y CA 1.575 59.452 58.100 -0.371 0.000 1.179 40 Y CB -0.840 37.310 38.460 -0.517 0.000 0.998 40 Y HN 0.052 nan 8.280 nan 0.000 0.532 41 F N 0.818 120.627 119.950 -0.236 0.000 2.451 41 F HA -0.050 4.477 4.527 0.000 0.000 0.299 41 F C 2.041 177.673 175.800 -0.280 0.000 1.101 41 F CA 1.262 59.076 58.000 -0.310 0.000 1.436 41 F CB -0.145 38.771 39.000 -0.141 0.000 1.074 41 F HN 0.025 nan 8.300 nan 0.000 0.553 42 K N -0.554 119.773 120.400 -0.122 0.000 2.078 42 K HA -0.032 4.288 4.320 0.000 0.000 0.203 42 K C 1.874 178.325 176.600 -0.247 0.000 1.043 42 K CA 0.778 56.978 56.287 -0.145 0.000 0.960 42 K CB -0.366 32.075 32.500 -0.098 0.000 0.761 42 K HN 0.044 nan 8.250 nan 0.000 0.448 43 I N 2.022 122.339 120.570 -0.421 0.000 2.700 43 I HA -0.193 3.977 4.170 0.000 0.000 0.261 43 I C 1.733 177.682 176.117 -0.280 0.000 1.219 43 I CA 1.493 62.561 61.300 -0.388 0.000 1.463 43 I CB -0.222 37.404 38.000 -0.622 0.000 1.092 43 I HN 0.242 nan 8.210 nan 0.000 0.452 44 T N -3.747 110.575 114.554 -0.386 0.000 3.105 44 T HA 0.205 4.555 4.350 0.000 0.000 0.253 44 T C 0.756 175.284 174.700 -0.286 0.000 1.047 44 T CA 0.055 61.924 62.100 -0.384 0.000 0.944 44 T CB -0.567 67.852 68.868 -0.749 0.000 1.016 44 T HN 0.269 nan 8.240 nan 0.000 0.544 45 N N 0.756 119.335 118.700 -0.202 0.000 2.740 45 N HA -0.145 4.595 4.740 0.000 0.000 0.248 45 N C -0.050 175.436 175.510 -0.040 0.000 1.062 45 N CA 0.969 53.969 53.050 -0.083 0.000 0.704 45 N CB -1.552 36.909 38.487 -0.044 0.000 0.968 45 N HN 0.512 nan 8.380 nan 0.000 0.547 46 S N -1.075 114.538 115.700 -0.145 0.000 2.741 46 S HA 0.137 4.607 4.470 0.000 0.000 0.247 46 S C 1.043 175.626 174.600 -0.029 0.000 1.050 46 S CA -0.707 57.361 58.200 -0.221 0.000 1.025 46 S CB 0.631 63.564 63.200 -0.445 0.000 0.897 46 S HN 0.236 nan 8.310 nan 0.000 0.508 47 E N 2.030 122.268 120.200 0.065 0.000 2.204 47 E HA -0.195 4.155 4.350 0.000 0.000 0.195 47 E C 1.773 178.410 176.600 0.062 0.000 0.990 47 E CA 1.068 57.521 56.400 0.088 0.000 0.821 47 E CB -0.281 29.466 29.700 0.078 0.000 0.750 47 E HN 0.806 nan 8.360 nan 0.000 0.477 48 H N 1.045 120.145 119.070 0.049 0.000 2.387 48 H HA 0.021 4.577 4.556 0.000 0.000 0.299 48 H C 0.461 175.815 175.328 0.043 0.000 1.090 48 H CA 0.650 56.717 56.048 0.032 0.000 1.332 48 H CB -0.520 29.253 29.762 0.018 0.000 1.386 48 H HN -0.063 nan 8.280 nan 0.000 0.516 49 K N 2.053 122.255 120.400 -0.330 0.000 2.081 49 K HA 0.059 4.379 4.320 0.000 0.000 0.230 49 K C 0.680 177.239 176.600 -0.069 0.000 1.199 49 K CA 0.019 56.220 56.287 -0.143 0.000 1.130 49 K CB 0.414 32.827 32.500 -0.146 0.000 1.386 49 K HN 0.174 nan 8.250 nan 0.000 0.280 50 T N 1.137 115.657 114.554 -0.056 0.000 2.770 50 T HA -0.114 4.236 4.350 0.000 0.000 0.263 50 T C 1.498 176.144 174.700 -0.090 0.000 1.039 50 T CA 1.011 63.063 62.100 -0.080 0.000 1.142 50 T CB 0.082 68.929 68.868 -0.034 0.000 0.868 50 T HN 0.503 nan 8.240 nan 0.000 0.435 51 E N 0.406 120.578 120.200 -0.046 0.000 2.077 51 E HA -0.103 4.247 4.350 0.000 0.000 0.193 51 E C 2.169 178.749 176.600 -0.034 0.000 0.989 51 E CA 0.808 57.189 56.400 -0.033 0.000 0.800 51 E CB -0.192 29.503 29.700 -0.009 0.000 0.746 51 E HN 0.206 nan 8.360 nan 0.000 0.452 52 L N 1.833 123.044 121.223 -0.019 0.000 2.046 52 L HA -0.184 4.156 4.340 0.000 0.000 0.208 52 L C 2.276 179.112 176.870 -0.057 0.000 1.077 52 L CA 1.858 56.725 54.840 0.045 0.000 0.747 52 L CB -0.399 41.752 42.059 0.154 0.000 0.896 52 L HN -0.081 nan 8.230 nan 0.000 0.432 53 K N -0.560 119.586 120.400 -0.423 0.000 2.147 53 K HA -0.198 4.122 4.320 0.000 0.000 0.205 53 K C 1.887 178.291 176.600 -0.327 0.000 1.049 53 K CA 1.642 57.366 56.287 -0.938 0.000 0.936 53 K CB -0.060 31.738 32.500 -1.172 0.000 0.722 53 K HN 0.498 nan 8.250 nan 0.000 0.446 54 E N 0.385 120.481 120.200 -0.172 0.000 2.106 54 E HA -0.166 4.184 4.350 0.000 0.000 0.192 54 E C 1.907 178.500 176.600 -0.012 0.000 0.984 54 E CA 1.138 57.494 56.400 -0.074 0.000 0.806 54 E CB 0.120 29.788 29.700 -0.054 0.000 0.750 54 E HN 0.288 nan 8.360 nan 0.000 0.458 55 K N 0.185 120.599 120.400 0.022 0.000 2.057 55 K HA -0.149 4.171 4.320 0.000 0.000 0.207 55 K C 2.002 178.694 176.600 0.152 0.000 1.049 55 K CA 1.030 57.364 56.287 0.078 0.000 0.931 55 K CB -0.227 32.330 32.500 0.095 0.000 0.714 55 K HN 0.055 nan 8.250 nan 0.000 0.440 56 F N 2.500 122.461 119.950 0.018 0.000 2.134 56 F HA -0.215 4.312 4.527 0.000 0.000 0.299 56 F C 2.566 178.396 175.800 0.049 0.000 1.097 56 F CA 1.571 59.621 58.000 0.083 0.000 1.264 56 F CB -0.370 38.754 39.000 0.207 0.000 1.001 56 F HN -0.003 nan 8.300 nan 0.000 0.479 57 Q N 0.555 120.371 119.800 0.027 0.000 2.124 57 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 57 Q C 2.445 178.393 176.000 -0.088 0.000 0.977 57 Q CA 1.856 57.617 55.803 -0.070 0.000 0.850 57 Q CB -0.428 28.291 28.738 -0.031 0.000 0.901 57 Q HN 0.435 nan 8.270 nan 0.000 0.429 58 R N -0.764 119.707 120.500 -0.047 0.000 2.075 58 R HA -0.089 4.251 4.340 0.000 0.000 0.232 58 R C 2.146 178.409 176.300 -0.062 0.000 1.126 58 R CA 1.512 57.587 56.100 -0.041 0.000 0.963 58 R CB -0.187 30.105 30.300 -0.013 0.000 0.858 58 R HN 0.362 nan 8.270 nan 0.000 0.435 59 M N -0.090 119.469 119.600 -0.067 0.000 2.065 59 M HA -0.264 4.216 4.480 0.000 0.000 0.259 59 M C 2.562 178.756 176.300 -0.177 0.000 1.069 59 M CA 1.786 57.033 55.300 -0.090 0.000 1.110 59 M CB -0.298 32.273 32.600 -0.049 0.000 1.328 59 M HN 0.333 nan 8.290 nan 0.000 0.405 60 C N 0.492 119.603 119.300 -0.315 0.000 2.429 60 C HA -0.153 4.308 4.460 0.000 0.000 0.277 60 C C 2.198 177.093 174.990 -0.159 0.000 1.262 60 C CA 0.916 59.758 59.018 -0.293 0.000 1.733 60 C CB -1.084 26.442 27.740 -0.356 0.000 2.010 60 C HN 0.546 nan 8.230 nan 0.000 0.483 61 D N 0.572 120.899 120.400 -0.122 0.000 2.219 61 D HA -0.090 4.550 4.640 0.000 0.000 0.205 61 D C 2.030 178.289 176.300 -0.069 0.000 0.970 61 D CA 1.108 55.061 54.000 -0.079 0.000 0.851 61 D CB -0.334 40.431 40.800 -0.059 0.000 0.943 61 D HN 0.538 nan 8.370 nan 0.000 0.488 62 K N 0.227 120.585 120.400 -0.069 0.000 2.400 62 K HA 0.038 4.358 4.320 0.000 0.000 0.194 62 K C 2.009 178.572 176.600 -0.062 0.000 1.033 62 K CA 0.290 56.544 56.287 -0.055 0.000 1.021 62 K CB 0.310 32.784 32.500 -0.043 0.000 0.808 62 K HN 0.040 nan 8.250 nan 0.000 0.505 63 S N 0.817 116.468 115.700 -0.081 0.000 2.419 63 S HA -0.141 4.329 4.470 0.000 0.000 0.233 63 S C 1.123 175.675 174.600 -0.080 0.000 1.016 63 S CA 0.746 58.893 58.200 -0.089 0.000 0.974 63 S CB -0.192 62.937 63.200 -0.118 0.000 0.786 63 S HN 0.239 nan 8.310 nan 0.000 0.492 64 M N -0.594 118.962 119.600 -0.073 0.000 2.879 64 M HA -0.087 4.393 4.480 0.000 0.000 0.210 64 M C -0.703 175.555 176.300 -0.070 0.000 0.550 64 M CA 0.493 55.755 55.300 -0.062 0.000 0.732 64 M CB -2.484 30.085 32.600 -0.051 0.000 2.662 64 M HN 0.492 nan 8.290 nan 0.000 0.516 65 I N -0.280 120.237 120.570 -0.088 0.000 2.362 65 I HA 0.174 4.344 4.170 0.000 0.000 0.289 65 I C 1.277 177.331 176.117 -0.105 0.000 0.994 65 I CA -0.444 60.795 61.300 -0.101 0.000 1.158 65 I CB 1.696 39.621 38.000 -0.125 0.000 1.315 65 I HN 0.149 nan 8.210 nan 0.000 0.451 66 K N 5.503 125.840 120.400 -0.106 0.000 2.128 66 K HA 0.152 4.472 4.320 0.000 0.000 0.202 66 K C 0.397 176.913 176.600 -0.140 0.000 1.050 66 K CA 0.649 56.872 56.287 -0.106 0.000 0.966 66 K CB 0.357 32.800 32.500 -0.095 0.000 0.759 66 K HN 0.594 nan 8.250 nan 0.000 0.454 67 R N -0.117 120.275 120.500 -0.180 0.000 2.752 67 R HA 0.485 4.825 4.340 0.000 0.000 0.271 67 R C -1.336 174.798 176.300 -0.277 0.000 1.026 67 R CA -0.980 54.968 56.100 -0.254 0.000 0.901 67 R CB 1.522 31.630 30.300 -0.320 0.000 1.243 67 R HN -0.155 nan 8.270 nan 0.000 0.463 68 R N 0.327 120.611 120.500 -0.361 0.000 2.740 68 R HA 0.377 4.717 4.340 0.000 0.000 0.273 68 R C -1.539 174.501 176.300 -0.433 0.000 0.998 68 R CA -0.857 55.092 56.100 -0.251 0.000 0.900 68 R CB 2.122 32.322 30.300 -0.167 0.000 1.223 68 R HN 0.501 nan 8.270 nan 0.000 0.466 69 Y N 1.709 122.021 120.300 0.020 0.000 2.326 69 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 69 Y C 0.308 176.242 175.900 0.055 0.000 1.023 69 Y CA -0.310 57.818 58.100 0.047 0.000 1.143 69 Y CB 1.380 39.906 38.460 0.110 0.000 1.183 69 Y HN 0.201 nan 8.280 nan 0.000 0.485 70 M N 3.182 122.864 119.600 0.137 0.000 2.263 70 M HA 0.167 4.647 4.480 0.000 0.000 0.295 70 M C 0.076 176.468 176.300 0.154 0.000 1.028 70 M CA -0.818 54.566 55.300 0.140 0.000 0.921 70 M CB 1.764 34.418 32.600 0.090 0.000 1.601 70 M HN 0.861 nan 8.290 nan 0.000 0.440 71 Y N 3.742 124.085 120.300 0.072 0.000 2.181 71 Y HA 0.046 4.596 4.550 0.000 0.000 0.288 71 Y C 0.200 176.115 175.900 0.026 0.000 1.146 71 Y CA 1.324 59.455 58.100 0.053 0.000 1.164 71 Y CB 0.253 38.741 38.460 0.047 0.000 0.982 71 Y HN 0.530 nan 8.280 nan 0.000 0.515 72 L N 2.698 123.982 121.223 0.102 0.000 2.462 72 L HA 0.116 4.456 4.340 0.000 0.000 0.272 72 L C 0.601 177.421 176.870 -0.082 0.000 1.166 72 L CA 0.265 55.067 54.840 -0.063 0.000 0.880 72 L CB 0.337 42.339 42.059 -0.096 0.000 1.142 72 L HN 0.285 nan 8.230 nan 0.000 0.473 73 T N -1.914 112.569 114.554 -0.118 0.000 2.938 73 T HA 0.208 4.558 4.350 0.000 0.000 0.285 73 T C 0.762 175.499 174.700 0.063 0.000 1.028 73 T CA -0.789 61.291 62.100 -0.033 0.000 1.005 73 T CB 1.793 70.617 68.868 -0.074 0.000 1.157 73 T HN 0.669 nan 8.240 nan 0.000 0.550 74 E N 0.119 120.419 120.200 0.167 0.000 2.118 74 E HA -0.241 4.109 4.350 0.000 0.000 0.195 74 E C 1.833 178.470 176.600 0.063 0.000 0.992 74 E CA 1.551 58.074 56.400 0.205 0.000 0.804 74 E CB -0.060 29.811 29.700 0.285 0.000 0.741 74 E HN 0.830 nan 8.360 nan 0.000 0.458 75 E N 0.271 120.487 120.200 0.027 0.000 2.077 75 E HA -0.190 4.160 4.350 0.000 0.000 0.193 75 E C 2.158 178.745 176.600 -0.021 0.000 0.989 75 E CA 1.250 57.649 56.400 -0.001 0.000 0.800 75 E CB -0.103 29.591 29.700 -0.011 0.000 0.746 75 E HN 0.383 nan 8.360 nan 0.000 0.452 76 I N 0.868 121.408 120.570 -0.049 0.000 2.226 76 I HA -0.289 3.881 4.170 0.000 0.000 0.245 76 I C 2.388 178.479 176.117 -0.043 0.000 1.100 76 I CA 0.883 62.148 61.300 -0.058 0.000 1.374 76 I CB -0.135 37.795 38.000 -0.118 0.000 1.057 76 I HN 0.206 nan 8.210 nan 0.000 0.413 77 L N 0.746 121.935 121.223 -0.057 0.000 2.093 77 L HA -0.207 4.134 4.340 0.000 0.000 0.208 77 L C 2.513 179.361 176.870 -0.037 0.000 1.085 77 L CA 1.318 56.115 54.840 -0.071 0.000 0.755 77 L CB -0.561 41.428 42.059 -0.117 0.000 0.904 77 L HN 0.306 nan 8.230 nan 0.000 0.435 78 K N 0.146 120.531 120.400 -0.026 0.000 2.283 78 K HA -0.143 4.177 4.320 0.000 0.000 0.202 78 K C 1.465 178.057 176.600 -0.012 0.000 1.048 78 K CA 1.253 57.529 56.287 -0.019 0.000 0.948 78 K CB -0.325 32.168 32.500 -0.012 0.000 0.742 78 K HN 0.285 nan 8.250 nan 0.000 0.458 79 E N 0.330 120.524 120.200 -0.009 0.000 2.481 79 E HA 0.048 4.398 4.350 0.000 0.000 0.195 79 E C -0.161 176.440 176.600 0.002 0.000 1.047 79 E CA 0.129 56.527 56.400 -0.003 0.000 0.867 79 E CB 0.023 29.723 29.700 -0.000 0.000 0.858 79 E HN 0.328 nan 8.360 nan 0.000 0.513 80 N N 1.163 119.863 118.700 0.000 0.000 2.791 80 N HA 0.096 4.836 4.740 0.000 0.000 0.265 80 N C -2.218 173.300 175.510 0.012 0.000 1.580 80 N CA -0.940 52.116 53.050 0.010 0.000 0.809 80 N CB 1.439 39.936 38.487 0.016 0.000 1.178 80 N HN 0.013 nan 8.380 nan 0.000 0.499 81 P HA -0.110 nan 4.420 nan 0.000 0.220 81 P C 0.874 178.183 177.300 0.014 0.000 1.148 81 P CA 1.137 64.240 63.100 0.005 0.000 0.803 81 P CB 0.560 32.258 31.700 -0.003 0.000 0.782 82 N N -0.425 118.285 118.700 0.016 0.000 2.188 82 N HA -0.074 4.666 4.740 0.000 0.000 0.184 82 N C 1.652 177.182 175.510 0.033 0.000 1.018 82 N CA 0.599 53.658 53.050 0.016 0.000 0.858 82 N CB -0.183 38.310 38.487 0.009 0.000 0.989 82 N HN -0.045 nan 8.380 nan 0.000 0.426 83 V N 0.604 120.552 119.914 0.057 0.000 2.515 83 V HA -0.217 3.903 4.120 0.000 0.000 0.250 83 V C 2.073 178.287 176.094 0.200 0.000 1.058 83 V CA 1.178 63.549 62.300 0.119 0.000 1.064 83 V CB -0.308 31.582 31.823 0.113 0.000 0.675 83 V HN 0.488 nan 8.190 nan 0.000 0.461 84 C N -0.849 118.541 119.300 0.151 0.000 2.539 84 C HA 0.098 4.558 4.460 0.000 0.000 0.268 84 C C 1.283 176.282 174.990 0.015 0.000 1.395 84 C CA -0.600 58.512 59.018 0.156 0.000 1.757 84 C CB -1.062 26.715 27.740 0.062 0.000 1.851 84 C HN 0.533 nan 8.230 nan 0.000 0.545 85 E N -0.326 119.880 120.200 0.010 0.000 2.392 85 E HA -0.008 4.342 4.350 0.000 0.000 0.256 85 E C 0.426 177.026 176.600 -0.000 0.000 1.145 85 E CA -0.175 56.222 56.400 -0.005 0.000 0.929 85 E CB 0.363 30.064 29.700 0.002 0.000 0.998 85 E HN 0.476 nan 8.360 nan 0.000 0.442 86 Y N 1.871 122.116 120.300 -0.092 0.000 2.242 86 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 86 Y C 0.695 176.553 175.900 -0.070 0.000 1.137 86 Y CA 1.165 59.206 58.100 -0.098 0.000 1.181 86 Y CB 0.380 38.782 38.460 -0.096 0.000 0.989 86 Y HN 0.385 nan 8.280 nan 0.000 0.527 87 M N 0.700 120.182 119.600 -0.197 0.000 2.167 87 M HA 0.565 5.045 4.480 0.000 0.000 0.218 87 M C -1.629 174.609 176.300 -0.104 0.000 0.968 87 M CA -0.341 54.792 55.300 -0.278 0.000 1.004 87 M CB 1.034 33.425 32.600 -0.347 0.000 2.485 87 M HN 0.166 nan 8.290 nan 0.000 0.404 88 A N 3.587 126.361 122.820 -0.076 0.000 2.401 88 A HA 1.063 5.383 4.320 0.000 0.000 0.310 88 A C -2.888 174.677 177.584 -0.032 0.000 1.075 88 A CA -1.586 50.430 52.037 -0.035 0.000 0.746 88 A CB 1.068 20.059 19.000 -0.015 0.000 1.277 88 A HN 0.462 nan 8.150 nan 0.000 0.425 89 P HA 0.067 nan 4.420 nan 0.000 0.258 89 P C 0.381 177.675 177.300 -0.010 0.000 1.187 89 P CA 0.814 63.904 63.100 -0.017 0.000 0.767 89 P CB 0.578 32.271 31.700 -0.012 0.000 0.770 90 S N 1.037 116.731 115.700 -0.009 0.000 2.752 90 S HA 0.007 4.477 4.470 0.000 0.000 0.242 90 S C 1.004 175.605 174.600 0.002 0.000 0.914 90 S CA -0.338 57.863 58.200 0.002 0.000 1.427 90 S CB -0.891 62.316 63.200 0.011 0.000 1.244 90 S HN 0.219 nan 8.310 nan 0.000 0.655 91 L N 2.966 124.185 121.223 -0.007 0.000 2.083 91 L HA 0.031 4.371 4.340 0.000 0.000 0.209 91 L C 1.595 178.458 176.870 -0.010 0.000 1.083 91 L CA 2.238 57.071 54.840 -0.011 0.000 0.752 91 L CB -0.661 41.387 42.059 -0.018 0.000 0.899 91 L HN 0.165 nan 8.230 nan 0.000 0.433 92 D N -0.058 120.337 120.400 -0.009 0.000 2.117 92 D HA -0.163 4.477 4.640 0.000 0.000 0.197 92 D C 2.221 178.521 176.300 -0.000 0.000 0.987 92 D CA 1.568 55.563 54.000 -0.008 0.000 0.829 92 D CB -0.295 40.501 40.800 -0.006 0.000 0.961 92 D HN 0.504 nan 8.370 nan 0.000 0.460 93 A N 0.917 123.741 122.820 0.008 0.000 1.902 93 A HA -0.175 4.145 4.320 0.000 0.000 0.217 93 A C 2.188 179.786 177.584 0.023 0.000 1.181 93 A CA 1.300 53.348 52.037 0.019 0.000 0.623 93 A CB -0.405 18.610 19.000 0.025 0.000 0.818 93 A HN 0.117 nan 8.150 nan 0.000 0.443 94 R N -0.703 119.807 120.500 0.017 0.000 2.081 94 R HA -0.108 4.232 4.340 0.000 0.000 0.235 94 R C 2.484 178.775 176.300 -0.016 0.000 1.131 94 R CA 1.449 57.555 56.100 0.011 0.000 0.960 94 R CB -0.305 30.003 30.300 0.013 0.000 0.856 94 R HN 0.556 nan 8.270 nan 0.000 0.436 95 Q N 0.669 120.456 119.800 -0.021 0.000 2.084 95 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 95 Q C 1.560 177.543 176.000 -0.029 0.000 0.978 95 Q CA 1.383 57.165 55.803 -0.034 0.000 0.844 95 Q CB -0.194 28.522 28.738 -0.037 0.000 0.898 95 Q HN 0.356 nan 8.270 nan 0.000 0.426 96 D N 0.251 120.645 120.400 -0.011 0.000 2.149 96 D HA -0.138 4.502 4.640 0.000 0.000 0.198 96 D C 1.949 178.246 176.300 -0.005 0.000 0.990 96 D CA 1.137 55.137 54.000 0.001 0.000 0.839 96 D CB -0.148 40.662 40.800 0.017 0.000 0.948 96 D HN 0.260 nan 8.370 nan 0.000 0.460 97 M N 0.056 119.646 119.600 -0.016 0.000 2.077 97 M HA -0.118 4.362 4.480 0.000 0.000 0.261 97 M C 2.363 178.524 176.300 -0.232 0.000 1.070 97 M CA 1.107 56.356 55.300 -0.085 0.000 1.125 97 M CB -0.220 32.339 32.600 -0.069 0.000 1.339 97 M HN -0.008 nan 8.290 nan 0.000 0.409 98 V N -3.538 116.263 119.914 -0.187 0.000 3.129 98 V HA -0.007 4.113 4.120 0.000 0.000 0.259 98 V C 1.984 178.027 176.094 -0.086 0.000 1.116 98 V CA 0.701 62.893 62.300 -0.179 0.000 1.127 98 V CB -0.906 30.843 31.823 -0.124 0.000 0.742 98 V HN 0.278 nan 8.190 nan 0.000 0.474 99 V N 0.277 120.162 119.914 -0.048 0.000 2.626 99 V HA -0.132 3.988 4.120 0.000 0.000 0.252 99 V C 2.455 178.552 176.094 0.005 0.000 1.067 99 V CA 2.036 64.335 62.300 -0.002 0.000 1.081 99 V CB 0.178 32.002 31.823 0.001 0.000 0.686 99 V HN 0.520 nan 8.190 nan 0.000 0.468 100 V N -0.664 119.237 119.914 -0.022 0.000 2.575 100 V HA -0.022 4.098 4.120 0.000 0.000 0.242 100 V C 2.338 178.417 176.094 -0.026 0.000 1.045 100 V CA 1.353 63.649 62.300 -0.006 0.000 1.065 100 V CB -0.147 31.683 31.823 0.012 0.000 0.717 100 V HN 0.529 nan 8.190 nan 0.000 0.467 101 E N 0.723 120.861 120.200 -0.102 0.000 2.152 101 E HA -0.128 4.222 4.350 0.000 0.000 0.192 101 E C 1.987 178.551 176.600 -0.060 0.000 0.983 101 E CA 1.176 57.506 56.400 -0.117 0.000 0.818 101 E CB -0.260 29.209 29.700 -0.385 0.000 0.758 101 E HN 0.299 nan 8.360 nan 0.000 0.467 102 V N 1.729 121.610 119.914 -0.056 0.000 2.233 102 V HA -0.184 3.936 4.120 0.000 0.000 0.247 102 V C -0.809 175.286 176.094 0.002 0.000 1.050 102 V CA 2.454 64.747 62.300 -0.013 0.000 1.010 102 V CB -1.397 30.433 31.823 0.012 0.000 0.637 102 V HN 0.344 nan 8.190 nan 0.000 0.444 103 P HA -0.122 nan 4.420 nan 0.000 0.219 103 P C 1.621 178.924 177.300 0.004 0.000 1.150 103 P CA 1.274 64.377 63.100 0.005 0.000 0.814 103 P CB -0.123 31.584 31.700 0.012 0.000 0.787 104 R N -0.137 120.369 120.500 0.011 0.000 2.070 104 R HA -0.137 4.203 4.340 0.000 0.000 0.233 104 R C 2.202 178.516 176.300 0.023 0.000 1.137 104 R CA 1.373 57.486 56.100 0.021 0.000 0.945 104 R CB -1.059 29.263 30.300 0.038 0.000 0.845 104 R HN 0.067 nan 8.270 nan 0.000 0.430 105 L N 0.531 121.771 121.223 0.029 0.000 2.083 105 L HA 0.003 4.343 4.340 0.000 0.000 0.209 105 L C 2.183 179.065 176.870 0.020 0.000 1.083 105 L CA 2.255 57.116 54.840 0.036 0.000 0.752 105 L CB -0.916 41.174 42.059 0.051 0.000 0.899 105 L HN 0.336 nan 8.230 nan 0.000 0.433 106 G N -0.867 107.939 108.800 0.010 0.000 2.422 106 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 106 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 106 G C 1.703 176.596 174.900 -0.012 0.000 1.146 106 G CA 0.831 45.930 45.100 -0.003 0.000 0.769 106 G HN 0.444 nan 8.290 nan 0.000 0.547 107 K N 0.552 120.947 120.400 -0.009 0.000 2.097 107 K HA -0.088 4.232 4.320 0.000 0.000 0.206 107 K C 2.291 178.885 176.600 -0.011 0.000 1.049 107 K CA 1.401 57.680 56.287 -0.013 0.000 0.933 107 K CB -0.168 32.325 32.500 -0.011 0.000 0.717 107 K HN 0.420 nan 8.250 nan 0.000 0.442 108 E N 0.077 120.274 120.200 -0.005 0.000 2.051 108 E HA -0.186 4.164 4.350 0.000 0.000 0.192 108 E C 2.016 178.601 176.600 -0.025 0.000 0.991 108 E CA 1.156 57.551 56.400 -0.008 0.000 0.799 108 E CB -0.140 29.560 29.700 0.001 0.000 0.748 108 E HN 0.432 nan 8.360 nan 0.000 0.449 109 A N 1.502 124.301 122.820 -0.034 0.000 1.877 109 A HA -0.153 4.167 4.320 0.000 0.000 0.216 109 A C 2.398 179.948 177.584 -0.057 0.000 1.186 109 A CA 1.850 53.848 52.037 -0.066 0.000 0.620 109 A CB -0.734 18.223 19.000 -0.073 0.000 0.822 109 A HN 0.303 nan 8.150 nan 0.000 0.443 110 A N -0.715 122.080 122.820 -0.040 0.000 1.902 110 A HA 0.008 4.328 4.320 0.000 0.000 0.217 110 A C 2.230 179.805 177.584 -0.014 0.000 1.181 110 A CA 1.739 53.756 52.037 -0.033 0.000 0.623 110 A CB -0.924 18.058 19.000 -0.029 0.000 0.818 110 A HN 0.390 nan 8.150 nan 0.000 0.443 111 V N 0.286 120.194 119.914 -0.010 0.000 2.343 111 V HA -0.291 3.829 4.120 0.000 0.000 0.247 111 V C 2.471 178.569 176.094 0.006 0.000 1.051 111 V CA 2.365 64.666 62.300 0.003 0.000 1.036 111 V CB -0.647 31.175 31.823 -0.001 0.000 0.654 111 V HN 0.557 nan 8.190 nan 0.000 0.451 112 K N 0.216 120.608 120.400 -0.013 0.000 2.032 112 K HA -0.173 4.147 4.320 0.000 0.000 0.209 112 K C 2.326 178.923 176.600 -0.004 0.000 1.048 112 K CA 1.614 57.891 56.287 -0.017 0.000 0.927 112 K CB -0.472 32.001 32.500 -0.045 0.000 0.712 112 K HN 0.476 nan 8.250 nan 0.000 0.441 113 A N 1.594 124.404 122.820 -0.015 0.000 1.902 113 A HA -0.144 4.176 4.320 0.000 0.000 0.217 113 A C 2.140 179.770 177.584 0.077 0.000 1.181 113 A CA 1.313 53.349 52.037 -0.002 0.000 0.623 113 A CB -0.628 18.343 19.000 -0.049 0.000 0.818 113 A HN 0.194 nan 8.150 nan 0.000 0.443 114 I N -0.544 120.087 120.570 0.102 0.000 2.286 114 I HA -0.259 3.911 4.170 0.000 0.000 0.248 114 I C 2.518 178.750 176.117 0.191 0.000 1.115 114 I CA 1.834 63.272 61.300 0.230 0.000 1.392 114 I CB -0.261 37.848 38.000 0.181 0.000 1.065 114 I HN 0.418 nan 8.210 nan 0.000 0.418 115 K N 1.380 121.836 120.400 0.094 0.000 2.057 115 K HA -0.255 4.065 4.320 0.000 0.000 0.206 115 K C 2.116 178.751 176.600 0.060 0.000 1.050 115 K CA 1.725 58.043 56.287 0.052 0.000 0.935 115 K CB -0.088 32.426 32.500 0.023 0.000 0.715 115 K HN 0.304 nan 8.250 nan 0.000 0.439 116 E N -0.292 119.952 120.200 0.074 0.000 2.031 116 E HA -0.244 4.106 4.350 0.000 0.000 0.193 116 E C 1.813 178.495 176.600 0.137 0.000 0.994 116 E CA 1.424 57.868 56.400 0.072 0.000 0.800 116 E CB -0.355 29.375 29.700 0.050 0.000 0.752 116 E HN 0.495 nan 8.360 nan 0.000 0.447 117 W N 0.887 122.168 121.300 -0.032 0.000 2.318 117 W HA -0.142 4.518 4.660 0.000 0.000 0.313 117 W C 1.590 178.095 176.519 -0.024 0.000 1.221 117 W CA 2.930 60.258 57.345 -0.027 0.000 1.266 117 W CB -0.668 28.778 29.460 -0.023 0.000 1.150 117 W HN 0.405 nan 8.180 nan 0.000 0.496 118 G N -0.517 108.259 108.800 -0.040 0.000 2.179 118 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 118 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 118 G C 0.274 174.916 174.900 -0.429 0.000 0.977 118 G CA 0.472 45.451 45.100 -0.201 0.000 0.641 118 G HN 0.385 nan 8.290 nan 0.000 0.533 119 Q N 0.167 119.436 119.800 -0.885 0.000 2.215 119 Q HA 0.578 4.918 4.340 0.000 0.000 0.256 119 Q C -2.432 173.185 176.000 -0.639 0.000 0.972 119 Q CA -2.209 52.990 55.803 -1.006 0.000 0.889 119 Q CB 0.708 28.330 28.738 -1.861 0.000 1.281 119 Q HN 0.190 nan 8.270 nan 0.000 0.456 120 P HA 0.004 nan 4.420 nan 0.000 0.268 120 P C 0.372 177.657 177.300 -0.024 0.000 1.204 120 P CA 0.085 63.097 63.100 -0.147 0.000 0.768 120 P CB 0.460 32.101 31.700 -0.098 0.000 0.842 121 K N 1.033 121.468 120.400 0.060 0.000 2.280 121 K HA -0.119 4.201 4.320 0.000 0.000 0.202 121 K C 1.417 178.084 176.600 0.112 0.000 1.047 121 K CA 1.654 58.032 56.287 0.152 0.000 0.942 121 K CB -0.617 31.935 32.500 0.087 0.000 0.739 121 K HN 0.409 nan 8.250 nan 0.000 0.457 122 S N 1.095 116.827 115.700 0.055 0.000 2.500 122 S HA -0.037 4.433 4.470 0.000 0.000 0.239 122 S C 1.494 176.149 174.600 0.091 0.000 0.989 122 S CA 0.493 58.716 58.200 0.038 0.000 0.951 122 S CB -0.077 63.139 63.200 0.027 0.000 0.759 122 S HN 0.261 nan 8.310 nan 0.000 0.523 123 K N 0.667 121.159 120.400 0.153 0.000 2.444 123 K HA 0.310 4.630 4.320 0.000 0.000 0.193 123 K C 0.092 176.866 176.600 0.291 0.000 1.024 123 K CA -0.036 56.388 56.287 0.228 0.000 1.077 123 K CB -0.053 32.595 32.500 0.246 0.000 0.833 123 K HN 0.511 nan 8.250 nan 0.000 0.517 124 I N 2.543 123.251 120.570 0.230 0.000 2.421 124 I HA -0.070 4.100 4.170 0.000 0.000 0.291 124 I C 1.561 177.729 176.117 0.085 0.000 1.089 124 I CA 0.179 61.553 61.300 0.123 0.000 1.354 124 I CB 0.998 39.036 38.000 0.063 0.000 1.413 124 I HN 0.103 nan 8.210 nan 0.000 0.513 125 T N 1.004 115.635 114.554 0.129 0.000 3.014 125 T HA 0.161 4.511 4.350 0.000 0.000 0.250 125 T C 0.374 175.039 174.700 -0.058 0.000 1.060 125 T CA 0.244 62.405 62.100 0.101 0.000 1.040 125 T CB 0.002 69.005 68.868 0.224 0.000 0.971 125 T HN 0.512 nan 8.240 nan 0.000 0.497 126 H N -0.021 119.084 119.070 0.058 0.000 2.806 126 H HA 0.744 5.300 4.556 0.000 0.000 0.367 126 H C -1.569 173.795 175.328 0.059 0.000 1.136 126 H CA -1.050 55.061 56.048 0.105 0.000 1.178 126 H CB 2.001 31.819 29.762 0.093 0.000 1.718 126 H HN 0.167 nan 8.280 nan 0.000 0.540 127 L N 3.114 124.467 121.223 0.218 0.000 2.406 127 L HA 0.563 4.903 4.340 0.000 0.000 0.272 127 L C -1.639 175.339 176.870 0.180 0.000 0.980 127 L CA -0.277 54.635 54.840 0.119 0.000 0.831 127 L CB 0.906 42.990 42.059 0.042 0.000 1.253 127 L HN 0.639 nan 8.230 nan 0.000 0.406 128 I N 5.804 126.432 120.570 0.096 0.000 2.339 128 I HA 0.499 4.669 4.170 0.000 0.000 0.290 128 I C -0.715 175.406 176.117 0.006 0.000 0.994 128 I CA -0.830 60.519 61.300 0.081 0.000 1.191 128 I CB 1.750 39.749 38.000 -0.003 0.000 1.343 128 I HN 0.297 nan 8.210 nan 0.000 0.458 129 V N 5.808 125.709 119.914 -0.022 0.000 2.495 129 V HA 0.395 4.515 4.120 0.000 0.000 0.298 129 V C -0.517 175.508 176.094 -0.115 0.000 1.031 129 V CA -0.568 61.687 62.300 -0.075 0.000 0.871 129 V CB 1.918 33.680 31.823 -0.101 0.000 0.988 129 V HN 0.896 nan 8.190 nan 0.000 0.432 130 C N 4.123 123.369 119.300 -0.090 0.000 2.547 130 C HA 0.909 5.369 4.460 0.000 0.000 0.313 130 C C -0.165 174.786 174.990 -0.065 0.000 1.191 130 C CA 0.096 59.060 59.018 -0.091 0.000 1.474 130 C CB 1.044 28.746 27.740 -0.063 0.000 2.081 130 C HN 1.075 nan 8.230 nan 0.000 0.476 131 T N 2.388 116.914 114.554 -0.046 0.000 2.885 131 T HA 0.494 4.844 4.350 0.000 0.000 0.322 131 T C 0.237 174.962 174.700 0.042 0.000 1.387 131 T CA -0.127 61.980 62.100 0.012 0.000 1.041 131 T CB 1.571 70.473 68.868 0.056 0.000 1.287 131 T HN 0.681 nan 8.240 nan 0.000 0.491 132 T N 1.860 116.421 114.554 0.013 0.000 3.092 132 T HA 0.266 4.616 4.350 0.000 0.000 0.258 132 T C 0.253 174.951 174.700 -0.004 0.000 1.031 132 T CA -0.131 61.965 62.100 -0.007 0.000 0.925 132 T CB -0.044 68.786 68.868 -0.063 0.000 1.036 132 T HN 0.663 nan 8.240 nan 0.000 0.544 133 S N 1.075 116.789 115.700 0.024 0.000 2.733 133 S HA 0.701 5.171 4.470 0.000 0.000 0.307 133 S C 0.335 174.942 174.600 0.012 0.000 1.127 133 S CA -0.555 57.643 58.200 -0.003 0.000 1.097 133 S CB 1.095 64.282 63.200 -0.021 0.000 1.003 133 S HN 0.672 nan 8.310 nan 0.000 0.477 134 G N 1.133 109.914 108.800 -0.031 0.000 2.758 134 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 134 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 134 G C -0.599 174.181 174.900 -0.201 0.000 1.389 134 G CA -0.368 44.686 45.100 -0.077 0.000 0.845 134 G HN 2.191 nan 8.290 nan 0.000 0.572 135 V N -2.375 117.321 119.914 -0.363 0.000 3.087 135 V HA 0.989 5.109 4.120 0.000 0.000 0.306 135 V C -0.634 175.220 176.094 -0.400 0.000 1.187 135 V CA 0.002 61.781 62.300 -0.870 0.000 0.999 135 V CB 2.114 33.412 31.823 -0.875 0.000 1.049 135 V HN 1.691 nan 8.190 nan 0.000 0.431 136 D N 1.522 121.737 120.400 -0.309 0.000 2.694 136 D HA 0.671 5.311 4.640 0.000 0.000 0.260 136 D C -1.388 174.918 176.300 0.009 0.000 1.250 136 D CA -0.414 53.538 54.000 -0.080 0.000 0.763 136 D CB 2.082 42.885 40.800 0.005 0.000 1.311 136 D HN 0.862 nan 8.370 nan 0.000 0.420 137 M N 1.777 121.373 119.600 -0.006 0.000 2.267 137 M HA 0.455 4.935 4.480 0.000 0.000 0.289 137 M C -2.271 173.992 176.300 -0.062 0.000 1.043 137 M CA -1.573 53.721 55.300 -0.009 0.000 0.928 137 M CB 1.832 34.419 32.600 -0.022 0.000 1.613 137 M HN 0.197 nan 8.290 nan 0.000 0.450 138 P HA 0.133 nan 4.420 nan 0.000 0.267 138 P C 0.235 177.565 177.300 0.049 0.000 1.195 138 P CA -0.077 62.942 63.100 -0.135 0.000 0.773 138 P CB 0.335 31.728 31.700 -0.513 0.000 0.837 139 G N 0.127 109.011 108.800 0.140 0.000 2.553 139 G HA2 0.353 4.313 3.960 0.000 0.000 0.278 139 G HA3 0.353 4.313 3.960 0.000 0.000 0.278 139 G C 0.940 175.961 174.900 0.202 0.000 1.349 139 G CA -0.074 45.171 45.100 0.241 0.000 1.037 139 G HN 0.537 nan 8.290 nan 0.000 0.508 140 A N -0.586 122.325 122.820 0.152 0.000 2.119 140 A HA -0.000 4.320 4.320 0.000 0.000 0.217 140 A C 1.964 179.558 177.584 0.017 0.000 1.153 140 A CA 1.935 54.017 52.037 0.076 0.000 0.692 140 A CB -0.395 18.625 19.000 0.034 0.000 0.799 140 A HN 0.692 nan 8.150 nan 0.000 0.458 141 D N -1.163 119.231 120.400 -0.010 0.000 2.144 141 D HA -0.238 4.402 4.640 0.000 0.000 0.200 141 D C 1.763 178.082 176.300 0.032 0.000 0.978 141 D CA 1.518 55.511 54.000 -0.011 0.000 0.833 141 D CB -0.748 40.032 40.800 -0.033 0.000 0.961 141 D HN 0.564 nan 8.370 nan 0.000 0.470 142 Y N 1.464 121.746 120.300 -0.029 0.000 2.163 142 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 142 Y C 2.464 178.356 175.900 -0.015 0.000 1.136 142 Y CA 1.683 59.770 58.100 -0.021 0.000 1.147 142 Y CB -0.193 38.262 38.460 -0.008 0.000 0.987 142 Y HN -0.202 nan 8.280 nan 0.000 0.509 143 Q N 0.670 120.493 119.800 0.039 0.000 2.061 143 Q HA -0.192 4.149 4.340 0.000 0.000 0.204 143 Q C 2.452 178.375 176.000 -0.128 0.000 0.984 143 Q CA 1.959 57.726 55.803 -0.060 0.000 0.846 143 Q CB -0.819 27.951 28.738 0.053 0.000 0.902 143 Q HN 0.578 nan 8.270 nan 0.000 0.421 144 L N 0.276 121.452 121.223 -0.079 0.000 2.141 144 L HA -0.145 4.195 4.340 0.000 0.000 0.209 144 L C 2.334 179.137 176.870 -0.112 0.000 1.094 144 L CA 1.110 55.903 54.840 -0.078 0.000 0.763 144 L CB -0.467 41.561 42.059 -0.050 0.000 0.908 144 L HN 0.216 nan 8.230 nan 0.000 0.437 145 T N -0.684 113.778 114.554 -0.154 0.000 2.746 145 T HA -0.244 4.106 4.350 0.000 0.000 0.267 145 T C 1.940 176.514 174.700 -0.210 0.000 1.039 145 T CA 1.414 63.410 62.100 -0.173 0.000 1.142 145 T CB -0.043 68.716 68.868 -0.182 0.000 0.866 145 T HN 0.250 nan 8.240 nan 0.000 0.444 146 K N 0.598 120.812 120.400 -0.310 0.000 2.025 146 K HA 0.039 4.359 4.320 0.000 0.000 0.207 146 K C 2.296 178.804 176.600 -0.155 0.000 1.049 146 K CA 0.959 57.083 56.287 -0.273 0.000 0.933 146 K CB -0.259 32.003 32.500 -0.396 0.000 0.714 146 K HN 0.266 nan 8.250 nan 0.000 0.438 147 L N 0.907 122.052 121.223 -0.130 0.000 2.046 147 L HA -0.178 4.162 4.340 0.000 0.000 0.208 147 L C 2.257 179.091 176.870 -0.060 0.000 1.077 147 L CA 1.045 55.840 54.840 -0.075 0.000 0.747 147 L CB -0.225 41.802 42.059 -0.054 0.000 0.896 147 L HN 0.222 nan 8.230 nan 0.000 0.432 148 L N -0.740 120.444 121.223 -0.066 0.000 2.492 148 L HA 0.114 4.454 4.340 0.000 0.000 0.223 148 L C 1.395 178.236 176.870 -0.050 0.000 1.132 148 L CA 0.530 55.341 54.840 -0.048 0.000 0.850 148 L CB -0.368 41.666 42.059 -0.042 0.000 0.966 148 L HN 0.481 nan 8.230 nan 0.000 0.454 149 G N 0.738 109.495 108.800 -0.071 0.000 2.176 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 149 G C 0.291 175.143 174.900 -0.080 0.000 1.024 149 G CA -0.110 44.948 45.100 -0.070 0.000 0.755 149 G HN 0.210 nan 8.290 nan 0.000 0.507 150 L N -0.361 120.805 121.223 -0.095 0.000 2.473 150 L HA 0.301 4.641 4.340 0.000 0.000 0.265 150 L C 1.517 178.279 176.870 -0.179 0.000 1.243 150 L CA -0.570 54.202 54.840 -0.113 0.000 0.822 150 L CB 0.162 42.157 42.059 -0.106 0.000 1.101 150 L HN 0.133 nan 8.230 nan 0.000 0.507 151 R N 1.835 122.165 120.500 -0.283 0.000 2.590 151 R HA 0.081 4.421 4.340 0.000 0.000 0.274 151 R C -1.550 174.466 176.300 -0.473 0.000 1.061 151 R CA -1.403 54.388 56.100 -0.516 0.000 1.081 151 R CB 0.132 29.750 30.300 -1.137 0.000 0.984 151 R HN 0.397 nan 8.270 nan 0.000 0.448 152 P HA -0.107 nan 4.420 nan 0.000 0.228 152 P C 0.362 177.619 177.300 -0.072 0.000 1.151 152 P CA 1.228 64.244 63.100 -0.140 0.000 0.770 152 P CB -0.081 31.605 31.700 -0.024 0.000 0.786 153 Y N -2.308 117.981 120.300 -0.018 0.000 2.532 153 Y HA 0.405 4.955 4.550 0.000 0.000 0.283 153 Y C 0.757 176.625 175.900 -0.053 0.000 1.181 153 Y CA -1.363 56.718 58.100 -0.031 0.000 1.256 153 Y CB -1.073 37.372 38.460 -0.025 0.000 1.112 153 Y HN -0.320 nan 8.280 nan 0.000 0.521 154 V N 2.825 122.650 119.914 -0.148 0.000 2.655 154 V HA 0.043 4.164 4.120 0.000 0.000 0.300 154 V C 0.041 176.089 176.094 -0.078 0.000 1.044 154 V CA -0.615 61.621 62.300 -0.107 0.000 1.095 154 V CB 0.501 32.252 31.823 -0.120 0.000 0.952 154 V HN 0.442 nan 8.190 nan 0.000 0.485 155 K N 7.197 127.517 120.400 -0.132 0.000 2.316 155 K HA 0.424 4.744 4.320 0.000 0.000 0.289 155 K C -0.289 176.273 176.600 -0.064 0.000 1.070 155 K CA -0.064 56.134 56.287 -0.147 0.000 0.928 155 K CB 0.748 33.105 32.500 -0.239 0.000 1.039 155 K HN 0.636 nan 8.250 nan 0.000 0.480 156 R N 2.297 122.668 120.500 -0.214 0.000 2.540 156 R HA 0.348 4.688 4.340 0.000 0.000 0.287 156 R C -0.943 175.035 176.300 -0.538 0.000 0.980 156 R CA -0.746 55.238 56.100 -0.194 0.000 0.966 156 R CB 0.959 31.193 30.300 -0.110 0.000 1.106 156 R HN 0.475 nan 8.270 nan 0.000 0.480 157 Y N 1.784 122.076 120.300 -0.013 0.000 2.445 157 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 157 Y C -0.408 175.451 175.900 -0.068 0.000 1.037 157 Y CA -0.817 57.271 58.100 -0.021 0.000 1.296 157 Y CB 1.586 40.042 38.460 -0.006 0.000 1.099 157 Y HN 0.387 nan 8.280 nan 0.000 0.496 158 M N 5.178 124.756 119.600 -0.036 0.000 2.069 158 M HA 0.467 4.947 4.480 0.000 0.000 0.349 158 M C -1.541 174.658 176.300 -0.169 0.000 1.194 158 M CA -0.458 54.742 55.300 -0.166 0.000 1.081 158 M CB 0.324 32.805 32.600 -0.198 0.000 1.500 158 M HN 0.346 nan 8.290 nan 0.000 0.438 159 M N 5.955 125.447 119.600 -0.180 0.000 2.111 159 M HA 0.301 4.781 4.480 0.000 0.000 0.351 159 M C -1.439 174.785 176.300 -0.126 0.000 1.214 159 M CA -0.180 55.065 55.300 -0.092 0.000 1.120 159 M CB -0.663 31.913 32.600 -0.041 0.000 1.443 159 M HN 0.492 nan 8.290 nan 0.000 0.429 160 Y N 1.085 121.384 120.300 -0.002 0.000 2.457 160 Y HA 0.338 4.888 4.550 0.000 0.000 0.333 160 Y C 1.009 176.893 175.900 -0.028 0.000 1.119 160 Y CA -0.444 57.647 58.100 -0.016 0.000 1.143 160 Y CB 1.293 39.749 38.460 -0.006 0.000 1.230 160 Y HN 0.688 nan 8.280 nan 0.000 0.469 161 Q N 0.736 120.639 119.800 0.172 0.000 2.468 161 Q HA -0.239 4.102 4.340 0.000 0.000 0.289 161 Q C 0.514 176.507 176.000 -0.012 0.000 1.299 161 Q CA 0.664 56.499 55.803 0.053 0.000 0.838 161 Q CB -0.632 28.134 28.738 0.047 0.000 1.195 161 Q HN 0.763 nan 8.270 nan 0.000 0.456 162 Q N -1.103 118.650 119.800 -0.079 0.000 2.134 162 Q HA 0.297 4.637 4.340 0.000 0.000 0.195 162 Q C 1.234 176.923 176.000 -0.517 0.000 0.958 162 Q CA 1.381 57.041 55.803 -0.238 0.000 0.840 162 Q CB 0.316 28.922 28.738 -0.220 0.000 0.918 162 Q HN 0.665 nan 8.270 nan 0.000 0.467 166 A N 1.236 123.921 122.820 -0.225 0.000 2.307 166 A HA 0.591 4.911 4.320 0.000 0.000 0.218 166 A C 2.082 179.653 177.584 -0.021 0.000 1.228 166 A CA 0.710 52.707 52.037 -0.067 0.000 0.857 166 A CB -1.207 17.654 19.000 -0.232 0.000 0.897 166 A HN 0.577 nan 8.150 nan 0.000 0.495 167 G N 0.282 109.066 108.800 -0.027 0.000 2.422 167 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 167 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 167 G C 1.441 176.336 174.900 -0.008 0.000 1.146 167 G CA 1.136 46.230 45.100 -0.010 0.000 0.769 167 G HN 0.580 nan 8.290 nan 0.000 0.547 168 G N 0.394 109.199 108.800 0.009 0.000 2.404 168 G HA2 -0.144 3.816 3.960 0.000 0.000 0.215 168 G HA3 -0.144 3.816 3.960 0.000 0.000 0.215 168 G C 1.861 176.759 174.900 -0.004 0.000 1.174 168 G CA 1.747 46.841 45.100 -0.011 0.000 0.780 168 G HN 0.371 nan 8.290 nan 0.000 0.537 169 T N 1.266 115.859 114.554 0.065 0.000 2.720 169 T HA -0.182 4.168 4.350 0.000 0.000 0.268 169 T C 2.659 177.352 174.700 -0.011 0.000 1.037 169 T CA 2.007 64.139 62.100 0.054 0.000 1.144 169 T CB -0.538 68.418 68.868 0.147 0.000 0.864 169 T HN 0.360 nan 8.240 nan 0.000 0.444 170 V N 0.020 119.920 119.914 -0.023 0.000 2.548 170 V HA 0.027 4.147 4.120 0.000 0.000 0.249 170 V C 2.263 178.310 176.094 -0.079 0.000 1.055 170 V CA 1.210 63.477 62.300 -0.054 0.000 1.065 170 V CB -1.135 30.658 31.823 -0.050 0.000 0.681 170 V HN 0.403 nan 8.190 nan 0.000 0.462 171 L N 0.038 121.219 121.223 -0.071 0.000 2.056 171 L HA -0.055 4.285 4.340 0.000 0.000 0.207 171 L C 2.984 179.791 176.870 -0.104 0.000 1.078 171 L CA 2.136 56.925 54.840 -0.085 0.000 0.749 171 L CB -0.609 41.403 42.059 -0.078 0.000 0.901 171 L HN 0.295 nan 8.230 nan 0.000 0.433 172 R N 0.266 120.704 120.500 -0.103 0.000 2.091 172 R HA -0.232 4.108 4.340 0.000 0.000 0.238 172 R C 2.298 178.517 176.300 -0.135 0.000 1.136 172 R CA 1.649 57.673 56.100 -0.127 0.000 0.959 172 R CB -0.267 29.959 30.300 -0.123 0.000 0.856 172 R HN 0.198 nan 8.270 nan 0.000 0.437 173 L N 0.452 121.596 121.223 -0.131 0.000 2.005 173 L HA 0.016 4.356 4.340 0.000 0.000 0.207 173 L C 2.268 179.001 176.870 -0.227 0.000 1.072 173 L CA 2.240 56.974 54.840 -0.176 0.000 0.744 173 L CB -0.816 41.140 42.059 -0.172 0.000 0.895 173 L HN 0.238 nan 8.230 nan 0.000 0.433 174 A N -0.645 122.052 122.820 -0.205 0.000 1.969 174 A HA -0.235 4.085 4.320 0.000 0.000 0.218 174 A C 2.405 179.872 177.584 -0.196 0.000 1.169 174 A CA 1.751 53.654 52.037 -0.223 0.000 0.635 174 A CB -0.631 18.268 19.000 -0.168 0.000 0.810 174 A HN 0.540 nan 8.150 nan 0.000 0.445 175 K N -0.212 120.096 120.400 -0.154 0.000 2.020 175 K HA -0.245 4.075 4.320 0.000 0.000 0.212 175 K C 1.353 177.869 176.600 -0.139 0.000 1.050 175 K CA 2.003 58.215 56.287 -0.126 0.000 0.929 175 K CB -0.261 32.174 32.500 -0.108 0.000 0.714 175 K HN 0.362 nan 8.250 nan 0.000 0.443 176 D N 0.682 120.990 120.400 -0.153 0.000 2.144 176 D HA -0.125 4.515 4.640 0.000 0.000 0.200 176 D C 2.037 178.233 176.300 -0.173 0.000 0.978 176 D CA 0.897 54.813 54.000 -0.140 0.000 0.833 176 D CB -0.089 40.634 40.800 -0.129 0.000 0.961 176 D HN 0.261 nan 8.370 nan 0.000 0.470 177 L N 0.592 121.658 121.223 -0.262 0.000 2.017 177 L HA -0.163 4.177 4.340 0.000 0.000 0.208 177 L C 2.536 179.184 176.870 -0.369 0.000 1.073 177 L CA 1.311 55.919 54.840 -0.386 0.000 0.745 177 L CB -0.478 41.225 42.059 -0.593 0.000 0.894 177 L HN -0.012 nan 8.230 nan 0.000 0.432 178 A N -0.313 122.340 122.820 -0.279 0.000 1.929 178 A HA -0.169 4.151 4.320 0.000 0.000 0.216 178 A C 2.145 179.660 177.584 -0.114 0.000 1.176 178 A CA 1.306 53.228 52.037 -0.192 0.000 0.628 178 A CB -0.337 18.576 19.000 -0.146 0.000 0.816 178 A HN 0.417 nan 8.150 nan 0.000 0.444 179 E N -0.764 119.375 120.200 -0.101 0.000 2.208 179 E HA -0.129 4.221 4.350 0.000 0.000 0.193 179 E C 1.316 177.889 176.600 -0.046 0.000 0.988 179 E CA 0.927 57.292 56.400 -0.059 0.000 0.828 179 E CB -0.064 29.604 29.700 -0.053 0.000 0.763 179 E HN 0.600 nan 8.360 nan 0.000 0.478 180 N N 0.418 119.082 118.700 -0.060 0.000 2.280 180 N HA -0.002 4.738 4.740 0.000 0.000 0.192 180 N C -0.868 174.636 175.510 -0.010 0.000 1.109 180 N CA 0.142 53.174 53.050 -0.031 0.000 0.855 180 N CB 0.508 38.977 38.487 -0.031 0.000 0.974 180 N HN -0.051 nan 8.380 nan 0.000 0.482 181 N N 0.838 119.526 118.700 -0.019 0.000 2.540 181 N HA 0.043 4.783 4.740 0.000 0.000 0.275 181 N C -1.334 174.193 175.510 0.029 0.000 1.053 181 N CA -0.431 52.632 53.050 0.023 0.000 0.876 181 N CB 1.838 40.362 38.487 0.061 0.000 1.284 181 N HN 0.140 nan 8.380 nan 0.000 0.518 182 K N 0.602 121.024 120.400 0.037 0.000 2.472 182 K HA 0.088 4.408 4.320 0.000 0.000 0.280 182 K C 1.122 177.757 176.600 0.059 0.000 1.028 182 K CA 1.269 57.579 56.287 0.039 0.000 1.045 182 K CB 0.081 32.602 32.500 0.035 0.000 0.902 182 K HN 0.745 nan 8.250 nan 0.000 0.478 183 G N 2.120 110.956 108.800 0.060 0.000 2.234 183 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 183 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 183 G C 0.199 175.164 174.900 0.107 0.000 0.987 183 G CA 0.186 45.337 45.100 0.084 0.000 0.625 183 G HN 0.970 nan 8.290 nan 0.000 0.532 184 A N 0.438 123.315 122.820 0.094 0.000 2.511 184 A HA 0.607 4.927 4.320 0.000 0.000 0.242 184 A C 0.663 178.284 177.584 0.062 0.000 1.069 184 A CA 0.474 52.585 52.037 0.122 0.000 0.763 184 A CB 0.259 19.270 19.000 0.019 0.000 1.001 184 A HN 0.401 nan 8.150 nan 0.000 0.498 185 R N 1.993 122.545 120.500 0.087 0.000 2.483 185 R HA 0.424 4.764 4.340 0.000 0.000 0.303 185 R C -1.543 174.716 176.300 -0.068 0.000 0.987 185 R CA -0.541 55.533 56.100 -0.044 0.000 0.881 185 R CB 1.490 31.765 30.300 -0.042 0.000 1.177 185 R HN 0.454 nan 8.270 nan 0.000 0.451 186 V N 4.511 124.336 119.914 -0.148 0.000 2.394 186 V HA 0.320 4.440 4.120 0.000 0.000 0.282 186 V C 0.045 176.040 176.094 -0.166 0.000 1.031 186 V CA -0.947 61.291 62.300 -0.103 0.000 0.881 186 V CB 1.533 33.267 31.823 -0.149 0.000 0.982 186 V HN 0.480 nan 8.190 nan 0.000 0.451 187 L N 7.040 128.197 121.223 -0.110 0.000 2.276 187 L HA 0.633 4.973 4.340 0.000 0.000 0.286 187 L C -0.340 176.481 176.870 -0.082 0.000 1.061 187 L CA 0.309 55.072 54.840 -0.129 0.000 0.807 187 L CB 1.486 43.489 42.059 -0.093 0.000 1.177 187 L HN 0.450 nan 8.230 nan 0.000 0.429 188 V N 5.963 125.820 119.914 -0.094 0.000 2.417 188 V HA 0.566 4.686 4.120 0.000 0.000 0.291 188 V C -0.507 175.551 176.094 -0.061 0.000 1.024 188 V CA -0.638 61.619 62.300 -0.071 0.000 0.861 188 V CB 1.739 33.513 31.823 -0.082 0.000 0.985 188 V HN 0.541 nan 8.190 nan 0.000 0.436 189 V N 3.808 123.694 119.914 -0.047 0.000 2.483 189 V HA 0.395 4.515 4.120 0.000 0.000 0.297 189 V C -0.378 175.699 176.094 -0.030 0.000 1.027 189 V CA -0.424 61.852 62.300 -0.039 0.000 0.855 189 V CB 1.786 33.587 31.823 -0.037 0.000 0.995 189 V HN 0.970 nan 8.190 nan 0.000 0.424 190 C N 3.540 122.833 119.300 -0.012 0.000 2.322 190 C HA 0.782 5.243 4.460 0.000 0.000 0.324 190 C C 0.502 175.509 174.990 0.028 0.000 1.284 190 C CA -0.376 58.643 59.018 0.002 0.000 1.606 190 C CB 0.851 28.601 27.740 0.017 0.000 2.251 190 C HN 0.870 nan 8.230 nan 0.000 0.502 191 S N 3.019 118.731 115.700 0.020 0.000 2.736 191 S HA 0.513 4.983 4.470 0.000 0.000 0.285 191 S C -1.374 173.244 174.600 0.031 0.000 1.163 191 S CA -0.329 57.892 58.200 0.035 0.000 1.025 191 S CB 0.546 63.759 63.200 0.021 0.000 1.030 191 S HN 0.749 nan 8.310 nan 0.000 0.486 192 E N 3.129 123.355 120.200 0.043 0.000 2.218 192 E HA 0.463 4.813 4.350 0.000 0.000 0.263 192 E C -1.225 175.401 176.600 0.044 0.000 0.879 192 E CA -0.588 55.834 56.400 0.038 0.000 0.762 192 E CB 2.037 31.768 29.700 0.052 0.000 1.166 192 E HN 0.435 nan 8.360 nan 0.000 0.415 193 V N 2.152 122.079 119.914 0.021 0.000 2.531 193 V HA 0.190 4.310 4.120 0.000 0.000 0.301 193 V C 1.147 177.259 176.094 0.031 0.000 1.034 193 V CA -0.678 61.637 62.300 0.025 0.000 0.865 193 V CB 1.654 33.446 31.823 -0.052 0.000 0.995 193 V HN 0.792 nan 8.190 nan 0.000 0.424 194 T N 0.375 114.979 114.554 0.084 0.000 3.284 194 T HA 0.052 4.402 4.350 0.000 0.000 0.252 194 T C 1.572 176.350 174.700 0.131 0.000 1.144 194 T CA 0.677 62.832 62.100 0.092 0.000 1.021 194 T CB 0.112 69.078 68.868 0.163 0.000 0.984 194 T HN 0.760 nan 8.240 nan 0.000 0.545 195 A N 1.117 123.999 122.820 0.103 0.000 2.125 195 A HA 0.125 4.445 4.320 0.000 0.000 0.219 195 A C 2.260 179.896 177.584 0.086 0.000 1.156 195 A CA 0.996 53.100 52.037 0.113 0.000 0.671 195 A CB -0.629 18.414 19.000 0.073 0.000 0.794 195 A HN 0.508 nan 8.150 nan 0.000 0.459 196 V N -0.179 119.756 119.914 0.035 0.000 3.235 196 V HA -0.079 4.041 4.120 0.000 0.000 0.259 196 V C 2.416 178.518 176.094 0.014 0.000 1.133 196 V CA 1.895 64.203 62.300 0.013 0.000 1.128 196 V CB -0.693 31.116 31.823 -0.023 0.000 0.757 196 V HN 0.779 nan 8.190 nan 0.000 0.469 197 T N -3.089 111.475 114.554 0.018 0.000 3.023 197 T HA 0.177 4.527 4.350 0.000 0.000 0.249 197 T C 0.598 175.333 174.700 0.059 0.000 1.050 197 T CA -0.240 61.845 62.100 -0.024 0.000 1.088 197 T CB -0.295 68.465 68.868 -0.181 0.000 0.946 197 T HN 0.191 nan 8.240 nan 0.000 0.480 198 F N 4.854 124.818 119.950 0.023 0.000 2.623 198 F HA 0.316 4.843 4.527 0.000 0.000 0.383 198 F C 0.662 176.512 175.800 0.083 0.000 1.077 198 F CA -0.306 57.751 58.000 0.095 0.000 1.268 198 F CB 0.396 39.482 39.000 0.143 0.000 1.053 198 F HN 0.339 nan 8.300 nan 0.000 0.571 199 R N 4.028 124.262 120.500 -0.443 0.000 2.712 199 R HA 0.584 4.924 4.340 0.000 0.000 0.272 199 R C -0.610 175.516 176.300 -0.289 0.000 1.032 199 R CA -0.830 55.144 56.100 -0.210 0.000 0.874 199 R CB 0.286 30.516 30.300 -0.117 0.000 1.256 199 R HN 0.801 nan 8.270 nan 0.000 0.468 200 G N 0.904 109.598 108.800 -0.178 0.000 2.684 200 G HA2 0.416 4.376 3.960 0.000 0.000 0.255 200 G HA3 0.416 4.376 3.960 0.000 0.000 0.255 200 G C -2.240 172.594 174.900 -0.110 0.000 1.219 200 G CA -1.026 43.900 45.100 -0.291 0.000 0.901 200 G HN 0.528 nan 8.290 nan 0.000 0.548 201 P HA 0.353 nan 4.420 nan 0.000 0.284 201 P C -0.777 176.374 177.300 -0.249 0.000 1.258 201 P CA -0.411 62.546 63.100 -0.238 0.000 0.824 201 P CB 1.901 33.313 31.700 -0.479 0.000 1.038 202 S N 0.487 116.020 115.700 -0.278 0.000 2.575 202 S HA 0.326 4.797 4.470 0.000 0.000 0.278 202 S C 0.405 174.913 174.600 -0.153 0.000 1.139 202 S CA -0.616 57.380 58.200 -0.340 0.000 0.954 202 S CB 0.771 63.468 63.200 -0.839 0.000 1.054 202 S HN 0.408 nan 8.310 nan 0.000 0.483 203 D N 2.807 123.155 120.400 -0.086 0.000 2.371 203 D HA -0.055 4.585 4.640 0.000 0.000 0.221 203 D C 1.397 177.656 176.300 -0.068 0.000 0.986 203 D CA 1.273 55.250 54.000 -0.038 0.000 0.899 203 D CB -0.518 40.275 40.800 -0.012 0.000 0.902 203 D HN 0.611 nan 8.370 nan 0.000 0.530 204 T N -3.859 110.623 114.554 -0.120 0.000 3.086 204 T HA 0.108 4.458 4.350 0.000 0.000 0.250 204 T C -0.060 174.330 174.700 -0.517 0.000 1.074 204 T CA -0.187 61.763 62.100 -0.249 0.000 0.988 204 T CB -0.423 68.302 68.868 -0.238 0.000 0.988 204 T HN 0.182 nan 8.240 nan 0.000 0.530 205 H N 0.493 119.503 119.070 -0.099 0.000 2.380 205 H HA 0.483 5.039 4.556 0.000 0.000 0.231 205 H C 0.665 175.997 175.328 0.007 0.000 1.415 205 H CA -0.515 55.514 56.048 -0.032 0.000 1.433 205 H CB 0.384 30.138 29.762 -0.013 0.000 1.544 205 H HN 0.065 nan 8.280 nan 0.000 0.503 206 L N 0.332 121.602 121.223 0.077 0.000 2.313 206 L HA -0.086 4.254 4.340 0.000 0.000 0.214 206 L C 1.753 178.712 176.870 0.147 0.000 1.119 206 L CA 0.720 55.624 54.840 0.107 0.000 0.809 206 L CB -0.027 42.079 42.059 0.077 0.000 0.933 206 L HN 0.569 nan 8.230 nan 0.000 0.449 207 D N -0.854 119.624 120.400 0.130 0.000 2.097 207 D HA -0.230 4.410 4.640 0.000 0.000 0.195 207 D C 2.170 178.612 176.300 0.236 0.000 0.989 207 D CA 1.563 55.642 54.000 0.133 0.000 0.827 207 D CB -0.479 40.330 40.800 0.015 0.000 0.966 207 D HN 0.128 nan 8.370 nan 0.000 0.456 208 S N -0.548 115.286 115.700 0.223 0.000 2.382 208 S HA -0.131 4.339 4.470 0.000 0.000 0.228 208 S C 1.886 176.654 174.600 0.280 0.000 1.027 208 S CA 0.745 59.120 58.200 0.292 0.000 0.991 208 S CB -0.499 62.850 63.200 0.249 0.000 0.823 208 S HN 0.236 nan 8.310 nan 0.000 0.469 209 L N 1.636 122.992 121.223 0.221 0.000 2.046 209 L HA 0.024 4.365 4.340 0.000 0.000 0.208 209 L C 2.357 179.406 176.870 0.299 0.000 1.077 209 L CA 1.532 56.482 54.840 0.184 0.000 0.747 209 L CB -0.817 41.350 42.059 0.181 0.000 0.896 209 L HN 0.217 nan 8.230 nan 0.000 0.432 210 V N 0.067 120.170 119.914 0.314 0.000 2.332 210 V HA -0.283 3.837 4.120 0.000 0.000 0.248 210 V C 2.606 178.869 176.094 0.282 0.000 1.055 210 V CA 1.862 64.343 62.300 0.301 0.000 1.038 210 V CB -1.580 30.423 31.823 0.301 0.000 0.651 210 V HN 0.657 nan 8.190 nan 0.000 0.450 211 G N -0.815 108.185 108.800 0.333 0.000 2.469 211 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 211 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 211 G C 1.413 176.424 174.900 0.184 0.000 1.136 211 G CA 0.667 45.847 45.100 0.132 0.000 0.759 211 G HN 0.508 nan 8.290 nan 0.000 0.562 212 Q N 0.298 120.187 119.800 0.149 0.000 2.291 212 Q HA 0.097 4.438 4.340 0.000 0.000 0.205 212 Q C 2.658 178.816 176.000 0.264 0.000 0.970 212 Q CA 1.140 57.000 55.803 0.095 0.000 0.876 212 Q CB -0.347 28.230 28.738 -0.268 0.000 0.935 212 Q HN 0.514 nan 8.270 nan 0.000 0.455 213 A N -0.270 122.716 122.820 0.276 0.000 2.132 213 A HA 0.117 4.438 4.320 0.000 0.000 0.213 213 A C 1.918 179.465 177.584 -0.063 0.000 1.154 213 A CA 0.354 52.422 52.037 0.052 0.000 0.753 213 A CB 0.027 18.979 19.000 -0.081 0.000 0.826 213 A HN 0.258 nan 8.150 nan 0.000 0.469 214 L N -2.497 118.692 121.223 -0.057 0.000 2.445 214 L HA 0.313 4.654 4.340 0.000 0.000 0.207 214 L C -0.063 176.640 176.870 -0.279 0.000 1.053 214 L CA -0.183 54.522 54.840 -0.225 0.000 0.841 214 L CB -0.062 41.768 42.059 -0.382 0.000 1.074 214 L HN 0.218 nan 8.230 nan 0.000 0.479 215 F N 0.751 120.642 119.950 -0.098 0.000 2.456 215 F HA 0.472 4.999 4.527 0.000 0.000 0.358 215 F C 0.959 176.731 175.800 -0.047 0.000 1.095 215 F CA -0.190 57.762 58.000 -0.080 0.000 1.216 215 F CB 0.917 39.849 39.000 -0.112 0.000 1.125 215 F HN -0.160 nan 8.300 nan 0.000 0.549 216 G N 1.648 110.526 108.800 0.130 0.000 2.818 216 G HA2 0.516 4.476 3.960 0.000 0.000 0.286 216 G HA3 0.516 4.476 3.960 0.000 0.000 0.286 216 G C -1.861 173.112 174.900 0.122 0.000 1.364 216 G CA -0.787 44.373 45.100 0.100 0.000 0.938 216 G HN 0.376 nan 8.290 nan 0.000 0.490 217 D N -0.940 119.543 120.400 0.138 0.000 2.181 217 D HA 0.700 5.340 4.640 0.000 0.000 0.248 217 D C 0.383 176.737 176.300 0.091 0.000 1.020 217 D CA 0.359 54.436 54.000 0.128 0.000 0.891 217 D CB 1.773 42.673 40.800 0.166 0.000 1.187 217 D HN 0.794 nan 8.370 nan 0.000 0.443 218 G N -0.887 107.949 108.800 0.060 0.000 2.411 218 G HA2 0.607 4.567 3.960 0.000 0.000 0.295 218 G HA3 0.607 4.567 3.960 0.000 0.000 0.295 218 G C -1.874 173.121 174.900 0.158 0.000 1.542 218 G CA -0.484 44.659 45.100 0.071 0.000 0.814 218 G HN 0.551 nan 8.290 nan 0.000 0.557 219 A N -0.560 122.409 122.820 0.248 0.000 2.401 219 A HA 1.075 5.395 4.320 0.000 0.000 0.310 219 A C -0.065 177.604 177.584 0.142 0.000 1.075 219 A CA 0.035 52.177 52.037 0.174 0.000 0.746 219 A CB 1.778 20.819 19.000 0.068 0.000 1.277 219 A HN 2.459 nan 8.150 nan 0.000 0.425 220 A N 0.472 123.328 122.820 0.061 0.000 2.414 220 A HA 0.907 5.227 4.320 0.000 0.000 0.306 220 A C -0.328 177.205 177.584 -0.084 0.000 1.054 220 A CA 0.053 52.014 52.037 -0.128 0.000 0.724 220 A CB 1.453 20.377 19.000 -0.126 0.000 1.267 220 A HN 2.417 nan 8.150 nan 0.000 0.418 221 A N 1.670 124.419 122.820 -0.119 0.000 2.386 221 A HA 0.847 5.167 4.320 0.000 0.000 0.311 221 A C -0.970 176.555 177.584 -0.099 0.000 1.068 221 A CA -0.443 51.539 52.037 -0.091 0.000 0.743 221 A CB 0.927 19.878 19.000 -0.082 0.000 1.258 221 A HN 0.909 nan 8.150 nan 0.000 0.429 222 L N 1.919 123.081 121.223 -0.101 0.000 2.333 222 L HA 0.614 4.954 4.340 0.000 0.000 0.263 222 L C -1.012 175.753 176.870 -0.176 0.000 1.014 222 L CA -0.896 53.875 54.840 -0.115 0.000 0.820 222 L CB 1.907 43.909 42.059 -0.096 0.000 1.352 222 L HN 0.454 nan 8.230 nan 0.000 0.421 223 I N 2.381 122.809 120.570 -0.237 0.000 2.389 223 I HA 0.461 4.631 4.170 0.000 0.000 0.288 223 I C -0.384 175.539 176.117 -0.323 0.000 0.999 223 I CA -0.494 60.554 61.300 -0.421 0.000 1.129 223 I CB 1.952 39.467 38.000 -0.808 0.000 1.288 223 I HN 0.190 nan 8.210 nan 0.000 0.444 224 V N 5.144 124.887 119.914 -0.284 0.000 2.604 224 V HA 0.942 5.062 4.120 0.000 0.000 0.305 224 V C 0.255 176.239 176.094 -0.183 0.000 1.043 224 V CA -0.400 61.787 62.300 -0.189 0.000 0.888 224 V CB 2.018 33.752 31.823 -0.148 0.000 0.995 224 V HN 0.957 nan 8.190 nan 0.000 0.429 225 G N 2.127 110.855 108.800 -0.119 0.000 2.673 225 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 225 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 225 G C -1.219 173.659 174.900 -0.036 0.000 1.450 225 G CA -0.439 44.616 45.100 -0.076 0.000 0.837 225 G HN 0.573 nan 8.290 nan 0.000 0.505 226 S N 0.029 115.715 115.700 -0.023 0.000 2.654 226 S HA 0.557 5.027 4.470 0.000 0.000 0.283 226 S C -0.471 174.138 174.600 0.015 0.000 1.180 226 S CA -0.295 57.901 58.200 -0.007 0.000 1.021 226 S CB 1.091 64.283 63.200 -0.014 0.000 1.018 226 S HN 0.693 nan 8.310 nan 0.000 0.532 227 D N 0.888 121.298 120.400 0.018 0.000 2.746 227 D HA -0.091 4.549 4.640 0.000 0.000 0.241 227 D C -2.548 173.775 176.300 0.039 0.000 1.140 227 D CA 0.162 54.177 54.000 0.025 0.000 0.707 227 D CB -1.603 39.213 40.800 0.026 0.000 1.034 227 D HN 0.241 nan 8.370 nan 0.000 0.423 228 P HA 0.068 nan 4.420 nan 0.000 0.267 228 P C 0.176 177.504 177.300 0.048 0.000 1.200 228 P CA -0.466 62.670 63.100 0.060 0.000 0.772 228 P CB 0.700 32.429 31.700 0.049 0.000 0.855 229 V N 5.290 125.237 119.914 0.056 0.000 2.405 229 V HA 0.126 4.246 4.120 0.000 0.000 0.264 229 V C -1.907 174.198 176.094 0.018 0.000 1.048 229 V CA -1.469 60.849 62.300 0.030 0.000 0.966 229 V CB 0.139 31.976 31.823 0.024 0.000 1.015 229 V HN 0.561 nan 8.190 nan 0.000 0.477 230 P HA 0.050 nan 4.420 nan 0.000 0.260 230 P C 0.464 177.761 177.300 -0.005 0.000 1.172 230 P CA 0.432 63.533 63.100 0.001 0.000 0.760 230 P CB 0.138 31.838 31.700 -0.001 0.000 0.773 231 E N 1.143 121.338 120.200 -0.008 0.000 3.253 231 E HA -0.228 4.122 4.350 0.000 0.000 0.284 231 E C 0.613 177.201 176.600 -0.019 0.000 0.958 231 E CA 0.507 56.899 56.400 -0.014 0.000 0.917 231 E CB -1.090 28.600 29.700 -0.016 0.000 1.466 231 E HN 0.389 nan 8.360 nan 0.000 0.455 232 I N -0.246 120.313 120.570 -0.018 0.000 3.570 232 I HA 0.141 4.311 4.170 0.000 0.000 0.270 232 I C 0.910 177.010 176.117 -0.029 0.000 1.162 232 I CA 0.789 62.066 61.300 -0.037 0.000 1.413 232 I CB -0.182 37.791 38.000 -0.045 0.000 1.437 232 I HN 0.019 nan 8.210 nan 0.000 0.457 233 E N 1.431 121.639 120.200 0.014 0.000 2.248 233 E HA 0.321 4.671 4.350 0.000 0.000 0.272 233 E C -0.427 176.209 176.600 0.060 0.000 1.008 233 E CA -0.489 55.959 56.400 0.080 0.000 0.856 233 E CB 1.870 31.667 29.700 0.162 0.000 1.120 233 E HN -0.085 nan 8.360 nan 0.000 0.397 234 K N 2.784 123.230 120.400 0.076 0.000 2.575 234 K HA 0.304 4.624 4.320 0.000 0.000 0.236 234 K C -2.788 173.813 176.600 0.002 0.000 0.976 234 K CA -2.032 54.268 56.287 0.022 0.000 0.985 234 K CB 0.927 33.433 32.500 0.010 0.000 1.198 234 K HN 0.081 nan 8.250 nan 0.000 0.464 235 P HA -0.015 nan 4.420 nan 0.000 0.264 235 P C -0.226 177.010 177.300 -0.107 0.000 1.179 235 P CA 0.197 63.272 63.100 -0.041 0.000 0.763 235 P CB 0.600 32.277 31.700 -0.038 0.000 0.806 236 I N 0.039 120.522 120.570 -0.145 0.000 3.673 236 I HA 0.203 4.373 4.170 0.000 0.000 0.281 236 I C 0.136 175.901 176.117 -0.586 0.000 1.182 236 I CA 0.507 61.600 61.300 -0.345 0.000 1.391 236 I CB 0.205 38.046 38.000 -0.265 0.000 1.383 236 I HN 0.158 nan 8.210 nan 0.000 0.456 237 F N 0.709 120.641 119.950 -0.031 0.000 2.601 237 F HA 0.434 4.961 4.527 0.000 0.000 0.309 237 F C -0.449 175.348 175.800 -0.005 0.000 1.089 237 F CA -0.885 57.112 58.000 -0.006 0.000 0.940 237 F CB 1.678 40.699 39.000 0.035 0.000 1.273 237 F HN -0.202 nan 8.300 nan 0.000 0.450 238 E N 2.404 122.735 120.200 0.219 0.000 2.191 238 E HA 0.530 4.880 4.350 0.000 0.000 0.274 238 E C -0.938 175.731 176.600 0.116 0.000 0.948 238 E CA -0.823 55.643 56.400 0.110 0.000 0.802 238 E CB 2.133 31.861 29.700 0.047 0.000 1.137 238 E HN 0.471 nan 8.360 nan 0.000 0.397 239 M N 2.303 121.947 119.600 0.075 0.000 2.233 239 M HA 0.173 4.653 4.480 0.000 0.000 0.355 239 M C 0.294 176.649 176.300 0.090 0.000 1.191 239 M CA -0.178 55.159 55.300 0.062 0.000 1.101 239 M CB 1.418 34.023 32.600 0.008 0.000 1.592 239 M HN 0.396 nan 8.290 nan 0.000 0.461 240 V N 1.797 121.795 119.914 0.141 0.000 3.371 240 V HA 0.224 4.345 4.120 0.000 0.000 0.246 240 V C -0.610 175.615 176.094 0.219 0.000 1.303 240 V CA 0.185 62.602 62.300 0.195 0.000 1.156 240 V CB 0.656 32.684 31.823 0.342 0.000 0.929 240 V HN 0.911 nan 8.190 nan 0.000 0.459 241 W N 0.228 121.484 121.300 -0.074 0.000 3.419 241 W HA 0.545 5.205 4.660 0.000 0.000 0.298 241 W C -0.945 175.486 176.519 -0.147 0.000 1.260 241 W CA 0.028 57.301 57.345 -0.120 0.000 1.199 241 W CB 1.486 30.838 29.460 -0.180 0.000 1.349 241 W HN 0.031 nan 8.180 nan 0.000 0.557 242 T N 1.554 115.700 114.554 -0.680 0.000 2.896 242 T HA 0.938 5.288 4.350 0.000 0.000 0.297 242 T C -0.930 173.090 174.700 -1.133 0.000 1.108 242 T CA -0.377 61.339 62.100 -0.641 0.000 1.004 242 T CB 1.717 70.358 68.868 -0.380 0.000 1.159 242 T HN 1.388 nan 8.240 nan 0.000 0.499 243 A N 0.900 123.318 122.820 -0.670 0.000 2.612 243 A HA 0.802 5.122 4.320 0.000 0.000 0.293 243 A C -1.493 175.957 177.584 -0.223 0.000 1.075 243 A CA -0.837 50.895 52.037 -0.507 0.000 0.680 243 A CB 1.980 20.720 19.000 -0.433 0.000 1.279 243 A HN 1.003 nan 8.150 nan 0.000 0.411 244 Q N 0.547 120.246 119.800 -0.168 0.000 2.289 244 Q HA 0.655 4.995 4.340 0.000 0.000 0.270 244 Q C -1.379 174.565 176.000 -0.094 0.000 1.038 244 Q CA -0.269 55.457 55.803 -0.129 0.000 0.812 244 Q CB 2.315 30.963 28.738 -0.151 0.000 1.300 244 Q HN 0.921 nan 8.270 nan 0.000 0.427 245 T N 2.824 117.335 114.554 -0.072 0.000 2.841 245 T HA 0.660 5.010 4.350 0.000 0.000 0.296 245 T C -1.308 173.356 174.700 -0.061 0.000 1.166 245 T CA -0.474 61.597 62.100 -0.048 0.000 1.007 245 T CB 1.117 69.986 68.868 0.000 0.000 1.253 245 T HN 0.545 nan 8.240 nan 0.000 0.511 246 I N 2.562 123.107 120.570 -0.041 0.000 2.382 246 I HA 0.555 4.725 4.170 0.000 0.000 0.286 246 I C 0.553 176.663 176.117 -0.012 0.000 1.002 246 I CA -1.023 60.257 61.300 -0.035 0.000 1.135 246 I CB 1.536 39.519 38.000 -0.029 0.000 1.288 246 I HN 0.759 nan 8.210 nan 0.000 0.448 247 A N 9.130 131.946 122.820 -0.006 0.000 2.462 247 A HA 0.480 4.800 4.320 0.000 0.000 0.243 247 A C -2.250 175.334 177.584 -0.001 0.000 1.076 247 A CA -0.970 51.066 52.037 -0.002 0.000 0.773 247 A CB -0.428 18.569 19.000 -0.005 0.000 1.010 247 A HN 0.433 nan 8.150 nan 0.000 0.493 248 P HA 0.122 nan 4.420 nan 0.000 0.272 248 P C -0.663 176.637 177.300 -0.000 0.000 1.230 248 P CA 0.071 63.171 63.100 0.001 0.000 0.788 248 P CB 0.329 32.030 31.700 0.001 0.000 0.949 249 D N -0.456 119.945 120.400 0.001 0.000 2.772 249 D HA -0.127 4.514 4.640 0.000 0.000 0.233 249 D C 0.278 176.580 176.300 0.002 0.000 1.143 249 D CA 1.494 55.495 54.000 0.001 0.000 0.700 249 D CB -1.799 39.000 40.800 -0.001 0.000 1.076 249 D HN 0.567 nan 8.370 nan 0.000 0.430 250 S N -1.656 114.048 115.700 0.006 0.000 2.937 250 S HA 0.127 4.597 4.470 0.000 0.000 0.252 250 S C 0.248 174.858 174.600 0.017 0.000 1.022 250 S CA -0.580 57.626 58.200 0.010 0.000 1.079 250 S CB 1.011 64.217 63.200 0.010 0.000 1.035 250 S HN 0.250 nan 8.310 nan 0.000 0.594 251 E N 1.342 121.551 120.200 0.015 0.000 2.417 251 E HA 0.377 4.727 4.350 0.000 0.000 0.261 251 E C 1.211 177.823 176.600 0.021 0.000 1.000 251 E CA 1.083 57.494 56.400 0.020 0.000 0.919 251 E CB -0.135 29.575 29.700 0.017 0.000 0.955 251 E HN 0.667 nan 8.360 nan 0.000 0.455 252 G N 2.987 111.804 108.800 0.028 0.000 2.155 252 G HA2 -0.394 3.566 3.960 0.000 0.000 0.257 252 G HA3 -0.394 3.566 3.960 0.000 0.000 0.257 252 G C 0.905 175.817 174.900 0.020 0.000 0.983 252 G CA 0.665 45.780 45.100 0.025 0.000 0.676 252 G HN 0.755 nan 8.290 nan 0.000 0.528 253 A N -0.644 122.192 122.820 0.027 0.000 1.883 253 A HA 0.375 4.695 4.320 0.000 0.000 0.217 253 A C 1.208 178.804 177.584 0.020 0.000 1.186 253 A CA 1.642 53.694 52.037 0.026 0.000 0.624 253 A CB -0.047 18.974 19.000 0.035 0.000 0.822 253 A HN 1.038 nan 8.150 nan 0.000 0.444 254 I N 0.409 121.003 120.570 0.041 0.000 2.468 254 I HA 0.332 4.503 4.170 0.000 0.000 0.284 254 I C -1.807 174.323 176.117 0.022 0.000 1.038 254 I CA -0.652 60.664 61.300 0.027 0.000 1.083 254 I CB 2.003 40.090 38.000 0.145 0.000 1.223 254 I HN 0.014 nan 8.210 nan 0.000 0.443 255 D N 6.928 127.300 120.400 -0.046 0.000 2.481 255 D HA 0.749 5.389 4.640 0.000 0.000 0.244 255 D C -0.845 175.372 176.300 -0.139 0.000 1.057 255 D CA -0.317 53.623 54.000 -0.100 0.000 0.848 255 D CB 2.909 43.606 40.800 -0.170 0.000 1.388 255 D HN 0.159 nan 8.370 nan 0.000 0.475 256 L N 2.310 123.411 121.223 -0.204 0.000 2.438 256 L HA 0.330 4.670 4.340 0.000 0.000 0.270 256 L C -0.769 175.961 176.870 -0.233 0.000 0.972 256 L CA -0.646 54.120 54.840 -0.124 0.000 0.831 256 L CB 1.910 43.986 42.059 0.029 0.000 1.273 256 L HN 0.275 nan 8.230 nan 0.000 0.405 257 H N 2.968 122.119 119.070 0.136 0.000 2.524 257 H HA 0.489 5.045 4.556 0.000 0.000 0.353 257 H C -0.970 174.382 175.328 0.040 0.000 1.136 257 H CA -0.870 55.218 56.048 0.067 0.000 1.193 257 H CB 2.781 32.574 29.762 0.052 0.000 1.558 257 H HN 0.325 nan 8.280 nan 0.000 0.515 258 L N 4.246 125.549 121.223 0.133 0.000 2.260 258 L HA 0.312 4.652 4.340 0.000 0.000 0.289 258 L C -0.246 176.651 176.870 0.045 0.000 1.057 258 L CA -0.146 54.728 54.840 0.055 0.000 0.811 258 L CB -0.139 41.929 42.059 0.015 0.000 1.184 258 L HN 0.458 nan 8.230 nan 0.000 0.429 259 R N 3.004 123.522 120.500 0.029 0.000 2.950 259 R HA 0.348 4.688 4.340 0.000 0.000 0.253 259 R C 0.681 176.976 176.300 -0.008 0.000 1.168 259 R CA -0.743 55.364 56.100 0.012 0.000 1.014 259 R CB 0.535 30.848 30.300 0.021 0.000 1.228 259 R HN 0.571 nan 8.270 nan 0.000 0.487 260 E N 0.722 120.913 120.200 -0.015 0.000 2.204 260 E HA -0.095 4.255 4.350 0.000 0.000 0.195 260 E C 0.884 177.470 176.600 -0.023 0.000 0.990 260 E CA 1.520 57.909 56.400 -0.019 0.000 0.821 260 E CB 0.110 29.799 29.700 -0.019 0.000 0.750 260 E HN 0.559 nan 8.360 nan 0.000 0.477 261 A N 0.659 123.459 122.820 -0.033 0.000 2.337 261 A HA 0.438 4.758 4.320 0.000 0.000 0.227 261 A C 0.851 178.408 177.584 -0.046 0.000 1.259 261 A CA 0.613 52.619 52.037 -0.051 0.000 0.870 261 A CB -0.135 18.810 19.000 -0.091 0.000 0.927 261 A HN 0.266 nan 8.150 nan 0.000 0.497 262 G N -1.115 107.670 108.800 -0.026 0.000 2.526 262 G HA2 0.075 4.035 3.960 0.000 0.000 0.250 262 G HA3 0.075 4.035 3.960 0.000 0.000 0.250 262 G C -0.655 174.237 174.900 -0.013 0.000 1.289 262 G CA -0.301 44.789 45.100 -0.017 0.000 0.947 262 G HN 1.062 nan 8.290 nan 0.000 0.517 263 L N 1.686 122.900 121.223 -0.016 0.000 2.260 263 L HA 0.655 4.996 4.340 0.000 0.000 0.289 263 L C 1.423 178.284 176.870 -0.014 0.000 1.057 263 L CA 0.595 55.430 54.840 -0.008 0.000 0.811 263 L CB 0.758 42.797 42.059 -0.032 0.000 1.184 263 L HN 1.227 nan 8.230 nan 0.000 0.429 264 T N 1.869 116.434 114.554 0.020 0.000 2.899 264 T HA 0.501 4.851 4.350 0.000 0.000 0.284 264 T C -0.485 174.203 174.700 -0.019 0.000 1.004 264 T CA -0.465 61.621 62.100 -0.023 0.000 1.043 264 T CB 1.013 69.939 68.868 0.097 0.000 1.013 264 T HN 0.412 nan 8.240 nan 0.000 0.518 265 F N 2.069 121.794 119.950 -0.375 0.000 2.562 265 F HA 0.471 4.998 4.527 0.000 0.000 0.319 265 F C -0.870 174.693 175.800 -0.396 0.000 1.154 265 F CA -0.810 57.030 58.000 -0.267 0.000 0.931 265 F CB 1.383 40.293 39.000 -0.151 0.000 1.198 265 F HN 0.741 nan 8.300 nan 0.000 0.444 266 H N 6.936 125.656 119.070 -0.582 0.000 2.637 266 H HA 0.561 5.117 4.556 0.000 0.000 0.363 266 H C -1.238 173.773 175.328 -0.528 0.000 1.131 266 H CA -0.969 54.836 56.048 -0.405 0.000 1.183 266 H CB 2.757 32.426 29.762 -0.156 0.000 1.637 266 H HN 0.567 nan 8.280 nan 0.000 0.531 267 L N 3.851 124.932 121.223 -0.236 0.000 2.415 267 L HA 0.250 4.590 4.340 0.000 0.000 0.268 267 L C 0.481 177.331 176.870 -0.034 0.000 0.984 267 L CA -0.217 54.529 54.840 -0.157 0.000 0.853 267 L CB 1.513 43.490 42.059 -0.137 0.000 1.215 267 L HN 0.493 nan 8.230 nan 0.000 0.419 268 L N 1.787 123.004 121.223 -0.011 0.000 2.766 268 L HA 0.346 4.686 4.340 0.000 0.000 0.242 268 L C 0.494 177.368 176.870 0.008 0.000 1.136 268 L CA 0.155 55.000 54.840 0.009 0.000 0.933 268 L CB 0.123 42.191 42.059 0.015 0.000 1.241 268 L HN 0.509 nan 8.230 nan 0.000 0.522 269 K N -0.245 120.159 120.400 0.007 0.000 2.439 269 K HA 0.271 4.592 4.320 0.000 0.000 0.260 269 K C -1.188 175.417 176.600 0.008 0.000 1.032 269 K CA -0.944 55.347 56.287 0.007 0.000 0.882 269 K CB 1.991 34.496 32.500 0.007 0.000 1.420 269 K HN -0.300 nan 8.250 nan 0.000 0.455 270 D N 1.809 122.210 120.400 0.002 0.000 2.422 270 D HA 0.085 4.725 4.640 0.000 0.000 0.227 270 D C 0.764 177.059 176.300 -0.009 0.000 1.190 270 D CA -0.048 53.951 54.000 -0.001 0.000 0.905 270 D CB 0.726 41.521 40.800 -0.008 0.000 1.034 270 D HN 0.226 nan 8.370 nan 0.000 0.507 271 V N 5.791 125.707 119.914 0.002 0.000 2.255 271 V HA -0.153 3.967 4.120 0.000 0.000 0.247 271 V C -0.701 175.356 176.094 -0.061 0.000 1.051 271 V CA 1.580 63.876 62.300 -0.007 0.000 1.018 271 V CB -1.168 30.682 31.823 0.045 0.000 0.641 271 V HN 0.523 nan 8.190 nan 0.000 0.445 272 P HA -0.135 nan 4.420 nan 0.000 0.215 272 P C 1.707 178.947 177.300 -0.100 0.000 1.153 272 P CA 1.946 64.990 63.100 -0.094 0.000 0.853 272 P CB -0.346 31.319 31.700 -0.057 0.000 0.788 273 G N -0.361 108.399 108.800 -0.067 0.000 2.421 273 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 273 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 273 G C 1.520 176.378 174.900 -0.070 0.000 1.171 273 G CA 0.666 45.731 45.100 -0.059 0.000 0.775 273 G HN 0.225 nan 8.290 nan 0.000 0.543 274 I N 0.292 120.822 120.570 -0.067 0.000 2.226 274 I HA -0.141 4.029 4.170 0.000 0.000 0.245 274 I C 2.793 178.841 176.117 -0.115 0.000 1.100 274 I CA 0.441 61.701 61.300 -0.068 0.000 1.374 274 I CB -0.256 37.717 38.000 -0.046 0.000 1.057 274 I HN 0.023 nan 8.210 nan 0.000 0.413 275 V N 0.779 120.581 119.914 -0.187 0.000 2.295 275 V HA -0.292 3.828 4.120 0.000 0.000 0.246 275 V C 2.682 178.619 176.094 -0.262 0.000 1.049 275 V CA 2.305 64.408 62.300 -0.328 0.000 1.024 275 V CB -0.839 30.592 31.823 -0.654 0.000 0.648 275 V HN 0.640 nan 8.190 nan 0.000 0.447 276 S N -0.168 115.412 115.700 -0.201 0.000 2.399 276 S HA -0.222 4.248 4.470 0.000 0.000 0.231 276 S C 1.920 176.465 174.600 -0.091 0.000 1.022 276 S CA 1.415 59.532 58.200 -0.138 0.000 0.983 276 S CB -0.432 62.701 63.200 -0.112 0.000 0.803 276 S HN 0.626 nan 8.310 nan 0.000 0.480 277 K N 1.008 121.362 120.400 -0.076 0.000 2.288 277 K HA 0.153 4.473 4.320 0.000 0.000 0.201 277 K C 1.268 177.843 176.600 -0.041 0.000 1.048 277 K CA 0.895 57.154 56.287 -0.047 0.000 0.956 277 K CB -0.110 32.367 32.500 -0.037 0.000 0.746 277 K HN 0.420 nan 8.250 nan 0.000 0.461 278 N N 0.356 119.019 118.700 -0.061 0.000 2.205 278 N HA 0.017 4.757 4.740 0.000 0.000 0.201 278 N C 1.301 176.778 175.510 -0.056 0.000 1.128 278 N CA 0.209 53.232 53.050 -0.044 0.000 0.867 278 N CB 0.511 38.972 38.487 -0.042 0.000 0.996 278 N HN 0.064 nan 8.380 nan 0.000 0.503 279 I N 1.170 121.682 120.570 -0.096 0.000 2.439 279 I HA -0.125 4.045 4.170 0.000 0.000 0.251 279 I C 1.852 177.931 176.117 -0.063 0.000 1.139 279 I CA 1.311 62.529 61.300 -0.137 0.000 1.438 279 I CB -0.109 37.783 38.000 -0.180 0.000 1.085 279 I HN -0.048 nan 8.210 nan 0.000 0.427 280 T N 0.402 114.943 114.554 -0.022 0.000 2.746 280 T HA -0.231 4.119 4.350 0.000 0.000 0.267 280 T C 1.922 176.638 174.700 0.028 0.000 1.039 280 T CA 1.681 63.785 62.100 0.007 0.000 1.142 280 T CB -0.238 68.665 68.868 0.058 0.000 0.866 280 T HN 0.339 nan 8.240 nan 0.000 0.444 281 K N 1.263 121.682 120.400 0.032 0.000 2.063 281 K HA -0.078 4.242 4.320 0.000 0.000 0.208 281 K C 2.440 179.081 176.600 0.067 0.000 1.048 281 K CA 1.378 57.693 56.287 0.047 0.000 0.928 281 K CB -0.341 32.182 32.500 0.037 0.000 0.713 281 K HN 0.280 nan 8.250 nan 0.000 0.442 282 A N 1.017 123.886 122.820 0.080 0.000 1.930 282 A HA -0.072 4.248 4.320 0.000 0.000 0.217 282 A C 2.100 179.796 177.584 0.187 0.000 1.175 282 A CA 1.151 53.289 52.037 0.168 0.000 0.627 282 A CB -0.472 18.666 19.000 0.229 0.000 0.815 282 A HN 0.333 nan 8.150 nan 0.000 0.443 283 L N -0.319 120.978 121.223 0.123 0.000 2.109 283 L HA -0.124 4.216 4.340 0.000 0.000 0.207 283 L C 2.699 179.638 176.870 0.115 0.000 1.086 283 L CA 1.334 56.219 54.840 0.075 0.000 0.760 283 L CB -0.466 41.331 42.059 -0.438 0.000 0.910 283 L HN 0.430 nan 8.230 nan 0.000 0.437 284 V N -1.375 118.596 119.914 0.095 0.000 2.427 284 V HA -0.254 3.866 4.120 0.000 0.000 0.248 284 V C 2.205 178.291 176.094 -0.013 0.000 1.051 284 V CA 2.079 64.445 62.300 0.111 0.000 1.048 284 V CB -0.355 31.535 31.823 0.112 0.000 0.666 284 V HN 0.581 nan 8.190 nan 0.000 0.456 285 E N 0.760 120.943 120.200 -0.029 0.000 2.058 285 E HA -0.190 4.160 4.350 0.000 0.000 0.194 285 E C 2.164 178.468 176.600 -0.493 0.000 0.997 285 E CA 1.867 58.203 56.400 -0.107 0.000 0.801 285 E CB -0.513 29.237 29.700 0.084 0.000 0.746 285 E HN 0.740 nan 8.360 nan 0.000 0.450 286 A N -0.291 122.180 122.820 -0.581 0.000 1.873 286 A HA -0.075 4.245 4.320 0.000 0.000 0.215 286 A C 1.750 178.633 177.584 -1.169 0.000 1.186 286 A CA 1.186 52.464 52.037 -1.266 0.000 0.616 286 A CB -0.505 17.936 19.000 -0.931 0.000 0.823 286 A HN 0.380 nan 8.150 nan 0.000 0.442 287 F N -1.122 118.597 119.950 -0.386 0.000 2.717 287 F HA 0.206 4.733 4.527 0.000 0.000 0.295 287 F C 2.046 177.696 175.800 -0.249 0.000 1.117 287 F CA 0.605 58.424 58.000 -0.302 0.000 1.361 287 F CB 0.057 39.002 39.000 -0.091 0.000 1.112 287 F HN 0.174 nan 8.300 nan 0.000 0.594 288 E N 1.144 121.295 120.200 -0.083 0.000 2.085 288 E HA -0.158 4.192 4.350 0.000 0.000 0.194 288 E C -0.684 175.825 176.600 -0.151 0.000 0.994 288 E CA 1.527 57.878 56.400 -0.081 0.000 0.801 288 E CB -1.139 28.527 29.700 -0.057 0.000 0.743 288 E HN 0.165 nan 8.360 nan 0.000 0.453 289 P HA -0.077 nan 4.420 nan 0.000 0.223 289 P C 0.640 177.787 177.300 -0.254 0.000 1.151 289 P CA 0.929 63.881 63.100 -0.247 0.000 0.787 289 P CB 0.133 31.633 31.700 -0.334 0.000 0.788 290 L N -2.687 118.346 121.223 -0.316 0.000 2.567 290 L HA 0.246 4.586 4.340 0.000 0.000 0.225 290 L C 1.396 178.135 176.870 -0.220 0.000 1.119 290 L CA 0.697 55.328 54.840 -0.349 0.000 0.871 290 L CB -0.832 40.883 42.059 -0.573 0.000 1.036 290 L HN 0.116 nan 8.230 nan 0.000 0.459 291 G N 1.985 110.699 108.800 -0.143 0.000 2.143 291 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 291 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 291 G C -0.005 174.849 174.900 -0.076 0.000 0.991 291 G CA 0.439 45.485 45.100 -0.090 0.000 0.689 291 G HN 0.394 nan 8.290 nan 0.000 0.522 292 I N -0.609 119.926 120.570 -0.058 0.000 2.378 292 I HA 0.790 4.960 4.170 0.000 0.000 0.291 292 I C 0.709 176.781 176.117 -0.076 0.000 0.992 292 I CA 0.167 61.428 61.300 -0.065 0.000 1.154 292 I CB 2.061 40.010 38.000 -0.085 0.000 1.315 292 I HN 0.296 nan 8.210 nan 0.000 0.448 293 S N 2.274 117.844 115.700 -0.217 0.000 2.649 293 S HA 0.217 4.687 4.470 0.000 0.000 0.246 293 S C 0.235 174.335 174.600 -0.833 0.000 1.057 293 S CA -0.183 57.750 58.200 -0.444 0.000 1.051 293 S CB -0.308 62.740 63.200 -0.253 0.000 1.018 293 S HN 0.740 nan 8.310 nan 0.000 0.569 294 D N 1.393 121.498 120.400 -0.492 0.000 2.352 294 D HA 0.200 4.840 4.640 0.000 0.000 0.245 294 D C -0.147 175.970 176.300 -0.305 0.000 1.224 294 D CA -0.518 53.255 54.000 -0.377 0.000 0.879 294 D CB 0.215 40.917 40.800 -0.162 0.000 1.057 294 D HN 0.207 nan 8.370 nan 0.000 0.491 295 Y N 2.232 122.551 120.300 0.031 0.000 2.578 295 Y HA 0.085 4.635 4.550 0.000 0.000 0.297 295 Y C 1.719 177.758 175.900 0.232 0.000 1.176 295 Y CA -0.022 58.152 58.100 0.124 0.000 1.315 295 Y CB -0.273 38.339 38.460 0.253 0.000 1.031 295 Y HN 0.440 nan 8.280 nan 0.000 0.524 296 N N -0.696 118.119 118.700 0.191 0.000 2.422 296 N HA -0.063 4.677 4.740 0.000 0.000 0.181 296 N C 1.558 177.157 175.510 0.149 0.000 1.080 296 N CA 0.944 54.089 53.050 0.158 0.000 0.893 296 N CB 0.033 38.564 38.487 0.073 0.000 0.973 296 N HN 0.339 nan 8.380 nan 0.000 0.456 297 S N 0.256 116.019 115.700 0.105 0.000 2.593 297 S HA 0.136 4.607 4.470 0.000 0.000 0.217 297 S C 0.791 175.467 174.600 0.126 0.000 0.966 297 S CA -0.513 57.744 58.200 0.096 0.000 0.914 297 S CB -0.574 62.652 63.200 0.044 0.000 0.776 297 S HN 0.291 nan 8.310 nan 0.000 0.523 298 I N -1.530 119.117 120.570 0.129 0.000 2.846 298 I HA 0.800 4.970 4.170 0.000 0.000 0.307 298 I C -0.355 175.873 176.117 0.186 0.000 1.053 298 I CA -1.873 59.461 61.300 0.057 0.000 1.050 298 I CB 1.406 39.233 38.000 -0.289 0.000 1.239 298 I HN 0.056 nan 8.210 nan 0.000 0.439 299 F N 0.939 120.975 119.950 0.143 0.000 2.370 299 F HA 0.723 5.251 4.527 0.000 0.000 0.324 299 F C -1.135 174.744 175.800 0.132 0.000 1.116 299 F CA -0.829 57.292 58.000 0.202 0.000 1.123 299 F CB 0.379 39.482 39.000 0.172 0.000 1.238 299 F HN 0.442 nan 8.300 nan 0.000 0.536 300 W N 2.597 124.041 121.300 0.240 0.000 2.736 300 W HA 0.701 5.361 4.660 0.000 0.000 0.335 300 W C -1.550 175.069 176.519 0.167 0.000 1.059 300 W CA -0.628 56.804 57.345 0.144 0.000 1.226 300 W CB 2.055 31.607 29.460 0.153 0.000 1.416 300 W HN 0.291 nan 8.180 nan 0.000 0.505 301 I N 3.533 124.283 120.570 0.300 0.000 2.497 301 I HA 0.547 4.717 4.170 0.000 0.000 0.284 301 I C -0.291 175.996 176.117 0.284 0.000 1.060 301 I CA -0.536 60.904 61.300 0.233 0.000 1.071 301 I CB 1.393 39.444 38.000 0.086 0.000 1.216 301 I HN 0.412 nan 8.210 nan 0.000 0.442 302 A N 3.901 126.938 122.820 0.361 0.000 2.343 302 A HA 0.610 4.930 4.320 0.000 0.000 0.316 302 A C -0.850 176.896 177.584 0.270 0.000 1.104 302 A CA -0.652 51.629 52.037 0.407 0.000 0.768 302 A CB 0.463 19.840 19.000 0.628 0.000 1.213 302 A HN 0.740 nan 8.150 nan 0.000 0.456 303 H N 4.166 123.270 119.070 0.058 0.000 3.091 303 H HA 0.274 4.830 4.556 0.000 0.000 0.289 303 H C -2.026 173.456 175.328 0.256 0.000 0.995 303 H CA -1.161 54.948 56.048 0.103 0.000 1.461 303 H CB 0.677 30.448 29.762 0.015 0.000 1.510 303 H HN 0.318 nan 8.280 nan 0.000 0.546 304 P HA 0.082 nan 4.420 nan 0.000 0.230 304 P C 1.024 178.097 177.300 -0.378 0.000 1.791 304 P CA 0.138 63.100 63.100 -0.230 0.000 1.020 304 P CB 0.166 31.775 31.700 -0.152 0.000 1.977 305 G N 1.765 110.452 108.800 -0.189 0.000 2.469 305 G HA2 -0.022 3.938 3.960 0.000 0.000 0.219 305 G HA3 -0.022 3.938 3.960 0.000 0.000 0.219 305 G C 0.701 175.533 174.900 -0.113 0.000 1.150 305 G CA 0.712 45.792 45.100 -0.033 0.000 0.763 305 G HN 0.637 nan 8.290 nan 0.000 0.561 306 G N -1.943 106.815 108.800 -0.070 0.000 2.677 306 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 306 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 306 G C -2.199 172.669 174.900 -0.053 0.000 1.435 306 G CA -0.133 44.924 45.100 -0.072 0.000 0.826 306 G HN -0.129 nan 8.290 nan 0.000 0.491 307 P HA -0.031 nan 4.420 nan 0.000 0.220 307 P C 1.763 179.042 177.300 -0.035 0.000 1.148 307 P CA 1.449 64.524 63.100 -0.042 0.000 0.803 307 P CB 0.295 31.968 31.700 -0.045 0.000 0.782 308 A N -0.178 122.623 122.820 -0.032 0.000 2.015 308 A HA -0.088 4.232 4.320 0.000 0.000 0.219 308 A C 2.286 179.842 177.584 -0.046 0.000 1.163 308 A CA 0.822 52.839 52.037 -0.034 0.000 0.646 308 A CB -1.421 17.564 19.000 -0.025 0.000 0.806 308 A HN 0.110 nan 8.150 nan 0.000 0.448 309 I N -0.162 120.381 120.570 -0.046 0.000 2.163 309 I HA -0.289 3.881 4.170 0.000 0.000 0.243 309 I C 2.347 178.424 176.117 -0.066 0.000 1.085 309 I CA 1.295 62.547 61.300 -0.080 0.000 1.347 309 I CB -0.336 37.624 38.000 -0.067 0.000 1.044 309 I HN 0.313 nan 8.210 nan 0.000 0.408 310 L N 0.098 121.306 121.223 -0.024 0.000 2.027 310 L HA -0.218 4.122 4.340 0.000 0.000 0.206 310 L C 2.199 179.036 176.870 -0.054 0.000 1.074 310 L CA 1.233 56.063 54.840 -0.017 0.000 0.745 310 L CB -0.899 41.161 42.059 0.002 0.000 0.898 310 L HN 0.266 nan 8.230 nan 0.000 0.433 311 D N -0.019 120.351 120.400 -0.051 0.000 2.117 311 D HA -0.195 4.445 4.640 0.000 0.000 0.197 311 D C 2.279 178.541 176.300 -0.064 0.000 0.987 311 D CA 1.198 55.164 54.000 -0.056 0.000 0.829 311 D CB -0.199 40.574 40.800 -0.044 0.000 0.961 311 D HN 0.421 nan 8.370 nan 0.000 0.460 312 Q N 0.036 119.796 119.800 -0.067 0.000 2.245 312 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 312 Q C 2.297 178.247 176.000 -0.084 0.000 0.955 312 Q CA 0.329 56.090 55.803 -0.071 0.000 0.870 312 Q CB 0.330 29.026 28.738 -0.070 0.000 0.945 312 Q HN 0.126 nan 8.270 nan 0.000 0.461 313 V N 1.170 121.024 119.914 -0.101 0.000 2.323 313 V HA -0.254 3.866 4.120 0.000 0.000 0.244 313 V C 2.197 178.211 176.094 -0.134 0.000 1.041 313 V CA 2.030 64.264 62.300 -0.110 0.000 1.025 313 V CB -0.424 31.340 31.823 -0.098 0.000 0.656 313 V HN 0.418 nan 8.190 nan 0.000 0.451 314 E N -0.105 120.004 120.200 -0.152 0.000 2.085 314 E HA -0.307 4.043 4.350 0.000 0.000 0.194 314 E C 2.210 178.746 176.600 -0.107 0.000 0.994 314 E CA 1.755 58.054 56.400 -0.170 0.000 0.801 314 E CB -0.090 29.522 29.700 -0.148 0.000 0.743 314 E HN 0.691 nan 8.360 nan 0.000 0.453 315 Q N 0.161 119.915 119.800 -0.077 0.000 2.084 315 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 315 Q C 2.144 178.121 176.000 -0.037 0.000 0.978 315 Q CA 1.675 57.447 55.803 -0.052 0.000 0.844 315 Q CB -0.096 28.615 28.738 -0.045 0.000 0.898 315 Q HN 0.003 nan 8.270 nan 0.000 0.426 316 K N 1.045 121.422 120.400 -0.038 0.000 2.026 316 K HA -0.114 4.206 4.320 0.000 0.000 0.208 316 K C 1.554 178.160 176.600 0.009 0.000 1.048 316 K CA 1.381 57.657 56.287 -0.017 0.000 0.929 316 K CB -0.145 32.340 32.500 -0.025 0.000 0.713 316 K HN 0.161 nan 8.250 nan 0.000 0.439 317 L N -0.396 120.831 121.223 0.006 0.000 2.509 317 L HA 0.258 4.599 4.340 0.000 0.000 0.222 317 L C 0.573 177.467 176.870 0.039 0.000 1.123 317 L CA 0.299 55.177 54.840 0.063 0.000 0.856 317 L CB -0.261 41.849 42.059 0.084 0.000 0.985 317 L HN 0.329 nan 8.230 nan 0.000 0.456 318 A N 0.804 123.619 122.820 -0.009 0.000 2.800 318 A HA -0.197 4.124 4.320 0.000 0.000 0.292 318 A C 0.289 177.853 177.584 -0.033 0.000 1.474 318 A CA 0.264 52.290 52.037 -0.018 0.000 0.744 318 A CB -2.393 16.605 19.000 -0.003 0.000 1.044 318 A HN 0.301 nan 8.150 nan 0.000 0.489 319 L N -0.072 121.100 121.223 -0.084 0.000 2.456 319 L HA 0.142 4.482 4.340 0.000 0.000 0.272 319 L C 1.193 178.005 176.870 -0.098 0.000 1.189 319 L CA 0.079 54.838 54.840 -0.135 0.000 0.846 319 L CB 0.489 42.354 42.059 -0.322 0.000 1.111 319 L HN 0.429 nan 8.230 nan 0.000 0.475 320 K N 3.820 124.181 120.400 -0.066 0.000 2.414 320 K HA 0.032 4.352 4.320 0.000 0.000 0.272 320 K C -1.522 175.043 176.600 -0.058 0.000 0.993 320 K CA -1.227 55.034 56.287 -0.043 0.000 0.964 320 K CB 0.379 32.872 32.500 -0.012 0.000 0.925 320 K HN 0.317 nan 8.250 nan 0.000 0.487 321 P HA -0.180 nan 4.420 nan 0.000 0.218 321 P C 0.166 177.452 177.300 -0.024 0.000 1.146 321 P CA 1.278 64.355 63.100 -0.038 0.000 0.813 321 P CB 0.269 31.955 31.700 -0.023 0.000 0.778 322 E N -0.681 119.515 120.200 -0.006 0.000 2.347 322 E HA -0.110 4.240 4.350 0.000 0.000 0.196 322 E C 1.771 178.389 176.600 0.030 0.000 1.008 322 E CA 0.742 57.153 56.400 0.018 0.000 0.852 322 E CB -0.588 29.132 29.700 0.033 0.000 0.783 322 E HN 0.181 nan 8.360 nan 0.000 0.505 323 K N 0.121 120.518 120.400 -0.005 0.000 2.063 323 K HA -0.020 4.300 4.320 0.000 0.000 0.208 323 K C 1.456 178.086 176.600 0.051 0.000 1.048 323 K CA 0.953 57.246 56.287 0.011 0.000 0.928 323 K CB -0.150 32.240 32.500 -0.183 0.000 0.713 323 K HN 0.239 nan 8.250 nan 0.000 0.442 324 M N 1.335 120.928 119.600 -0.011 0.000 2.628 324 M HA 0.016 4.496 4.480 0.000 0.000 0.232 324 M C 0.827 177.167 176.300 0.066 0.000 1.128 324 M CA 0.279 55.601 55.300 0.038 0.000 1.040 324 M CB -0.865 31.725 32.600 -0.018 0.000 1.608 324 M HN 0.020 nan 8.290 nan 0.000 0.507 325 N N 1.919 120.660 118.700 0.068 0.000 2.036 325 N HA -0.135 4.605 4.740 0.000 0.000 0.195 325 N C 1.764 177.327 175.510 0.088 0.000 1.037 325 N CA 2.074 55.164 53.050 0.067 0.000 0.855 325 N CB -0.230 38.297 38.487 0.066 0.000 1.033 325 N HN 0.404 nan 8.380 nan 0.000 0.423 326 A N -0.131 122.760 122.820 0.118 0.000 1.933 326 A HA -0.120 4.200 4.320 0.000 0.000 0.218 326 A C 2.376 180.041 177.584 0.135 0.000 1.175 326 A CA 2.052 54.168 52.037 0.131 0.000 0.628 326 A CB -1.087 18.004 19.000 0.152 0.000 0.814 326 A HN 0.350 nan 8.150 nan 0.000 0.444 327 T N -0.283 114.355 114.554 0.140 0.000 2.674 327 T HA -0.157 4.193 4.350 0.000 0.000 0.265 327 T C 2.070 176.822 174.700 0.088 0.000 1.039 327 T CA 1.673 63.850 62.100 0.128 0.000 1.150 327 T CB -0.249 68.709 68.868 0.151 0.000 0.864 327 T HN 0.524 nan 8.240 nan 0.000 0.427 328 R N 0.616 121.157 120.500 0.068 0.000 2.120 328 R HA -0.097 4.243 4.340 0.000 0.000 0.234 328 R C 2.547 178.873 176.300 0.042 0.000 1.123 328 R CA 1.405 57.528 56.100 0.038 0.000 0.975 328 R CB -0.197 30.116 30.300 0.022 0.000 0.866 328 R HN 0.397 nan 8.270 nan 0.000 0.446 329 E N 0.656 120.896 120.200 0.066 0.000 2.110 329 E HA -0.130 4.220 4.350 0.000 0.000 0.193 329 E C 1.725 178.390 176.600 0.108 0.000 0.988 329 E CA 1.211 57.654 56.400 0.072 0.000 0.804 329 E CB -0.006 29.746 29.700 0.086 0.000 0.745 329 E HN 0.052 nan 8.360 nan 0.000 0.458 330 V N 0.636 120.646 119.914 0.160 0.000 2.379 330 V HA -0.169 3.951 4.120 0.000 0.000 0.245 330 V C 2.353 178.545 176.094 0.162 0.000 1.044 330 V CA 1.444 63.900 62.300 0.259 0.000 1.036 330 V CB -0.583 31.374 31.823 0.223 0.000 0.664 330 V HN 0.331 nan 8.190 nan 0.000 0.453 331 L N 0.391 121.650 121.223 0.059 0.000 2.012 331 L HA -0.165 4.176 4.340 0.000 0.000 0.210 331 L C 2.650 179.507 176.870 -0.022 0.000 1.073 331 L CA 2.496 57.331 54.840 -0.008 0.000 0.748 331 L CB -0.960 41.076 42.059 -0.038 0.000 0.891 331 L HN 0.356 nan 8.230 nan 0.000 0.431 332 S N -1.044 114.646 115.700 -0.016 0.000 2.356 332 S HA -0.172 4.298 4.470 0.000 0.000 0.223 332 S C 1.840 176.383 174.600 -0.094 0.000 1.032 332 S CA 1.458 59.628 58.200 -0.051 0.000 1.005 332 S CB -0.310 62.868 63.200 -0.036 0.000 0.867 332 S HN 0.593 nan 8.310 nan 0.000 0.449 333 E N -0.898 119.223 120.200 -0.131 0.000 2.371 333 E HA 0.061 4.411 4.350 0.000 0.000 0.194 333 E C 0.670 176.995 176.600 -0.459 0.000 1.012 333 E CA 0.686 56.883 56.400 -0.338 0.000 0.860 333 E CB 0.062 29.423 29.700 -0.565 0.000 0.811 333 E HN 0.755 nan 8.360 nan 0.000 0.502 334 Y N -1.098 119.212 120.300 0.018 0.000 2.435 334 Y HA 0.326 4.876 4.550 0.000 0.000 0.270 334 Y C 1.212 177.064 175.900 -0.080 0.000 1.093 334 Y CA 0.278 58.381 58.100 0.005 0.000 1.226 334 Y CB 0.849 39.221 38.460 -0.146 0.000 1.289 334 Y HN 0.043 nan 8.280 nan 0.000 0.529 335 G N 1.552 110.363 108.800 0.017 0.000 2.681 335 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 335 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 335 G C -0.735 174.102 174.900 -0.105 0.000 1.353 335 G CA -0.443 44.612 45.100 -0.075 0.000 0.872 335 G HN 0.287 nan 8.290 nan 0.000 0.557 336 N N 0.416 118.997 118.700 -0.199 0.000 2.402 336 N HA 0.404 5.144 4.740 0.000 0.000 0.252 336 N C 1.059 176.525 175.510 -0.073 0.000 1.118 336 N CA -0.112 52.794 53.050 -0.240 0.000 0.945 336 N CB 0.170 38.336 38.487 -0.536 0.000 1.147 336 N HN 0.485 nan 8.380 nan 0.000 0.495 337 M N 2.430 122.026 119.600 -0.007 0.000 2.626 337 M HA 0.065 4.545 4.480 0.000 0.000 0.262 337 M C 0.962 177.350 176.300 0.146 0.000 1.256 337 M CA -0.228 55.093 55.300 0.036 0.000 0.981 337 M CB -0.491 32.008 32.600 -0.169 0.000 1.492 337 M HN 0.726 nan 8.290 nan 0.000 0.474 338 S N 0.861 116.737 115.700 0.294 0.000 3.938 338 S HA -0.310 4.160 4.470 0.000 0.000 0.624 338 S C 1.450 176.104 174.600 0.089 0.000 2.186 338 S CA 2.010 60.359 58.200 0.248 0.000 4.144 338 S CB -1.255 62.060 63.200 0.191 0.000 0.230 338 S HN 0.730 nan 8.310 nan 0.000 0.755 339 S N 1.497 117.195 115.700 -0.004 0.000 2.442 339 S HA 0.114 4.584 4.470 0.000 0.000 0.236 339 S C 1.938 176.558 174.600 0.033 0.000 1.007 339 S CA 1.729 59.905 58.200 -0.041 0.000 0.965 339 S CB -0.919 62.238 63.200 -0.073 0.000 0.773 339 S HN 1.601 nan 8.310 nan 0.000 0.504 340 A N 0.240 123.105 122.820 0.076 0.000 2.067 340 A HA 0.085 4.405 4.320 0.000 0.000 0.217 340 A C 2.377 180.077 177.584 0.194 0.000 1.156 340 A CA 0.790 52.915 52.037 0.146 0.000 0.683 340 A CB -1.421 17.695 19.000 0.193 0.000 0.808 340 A HN 0.661 nan 8.150 nan 0.000 0.455 341 C N -1.356 118.023 119.300 0.133 0.000 2.413 341 C HA -0.121 4.339 4.460 0.000 0.000 0.277 341 C C 2.653 177.751 174.990 0.179 0.000 1.228 341 C CA 1.567 60.649 59.018 0.106 0.000 1.731 341 C CB -1.134 26.712 27.740 0.178 0.000 2.042 341 C HN 0.439 nan 8.230 nan 0.000 0.468 342 V N 0.787 120.819 119.914 0.197 0.000 2.594 342 V HA -0.168 3.953 4.120 0.000 0.000 0.253 342 V C 2.194 178.360 176.094 0.119 0.000 1.069 342 V CA 1.870 64.257 62.300 0.144 0.000 1.082 342 V CB -0.403 31.491 31.823 0.118 0.000 0.680 342 V HN 0.575 nan 8.190 nan 0.000 0.469 343 L N -1.994 119.309 121.223 0.133 0.000 2.072 343 L HA -0.100 4.240 4.340 0.000 0.000 0.205 343 L C 2.361 179.295 176.870 0.106 0.000 1.079 343 L CA 1.430 56.324 54.840 0.089 0.000 0.752 343 L CB -0.647 41.444 42.059 0.055 0.000 0.906 343 L HN 0.262 nan 8.230 nan 0.000 0.436 344 F N 0.464 120.390 119.950 -0.039 0.000 2.171 344 F HA -0.184 4.343 4.527 0.000 0.000 0.300 344 F C 2.360 178.166 175.800 0.009 0.000 1.090 344 F CA 1.319 59.281 58.000 -0.064 0.000 1.293 344 F CB -0.442 38.453 39.000 -0.175 0.000 1.013 344 F HN -0.057 nan 8.300 nan 0.000 0.486 345 I N -0.622 120.086 120.570 0.230 0.000 2.252 345 I HA -0.299 3.871 4.170 0.000 0.000 0.245 345 I C 2.261 178.464 176.117 0.143 0.000 1.102 345 I CA 1.081 62.487 61.300 0.177 0.000 1.385 345 I CB -0.548 37.547 38.000 0.158 0.000 1.064 345 I HN 0.089 nan 8.210 nan 0.000 0.414 346 L N 0.313 121.598 121.223 0.102 0.000 2.042 346 L HA -0.266 4.074 4.340 0.000 0.000 0.210 346 L C 2.245 179.233 176.870 0.197 0.000 1.076 346 L CA 1.462 56.365 54.840 0.105 0.000 0.749 346 L CB -0.615 41.471 42.059 0.044 0.000 0.893 346 L HN 0.277 nan 8.230 nan 0.000 0.432 347 D N -0.195 120.271 120.400 0.111 0.000 2.117 347 D HA -0.227 4.413 4.640 0.000 0.000 0.198 347 D C 2.045 178.395 176.300 0.083 0.000 0.982 347 D CA 1.080 55.118 54.000 0.063 0.000 0.828 347 D CB 0.189 40.956 40.800 -0.055 0.000 0.967 347 D HN 0.215 nan 8.370 nan 0.000 0.464 348 E N -0.049 120.220 120.200 0.116 0.000 2.051 348 E HA -0.172 4.178 4.350 0.000 0.000 0.192 348 E C 2.184 178.851 176.600 0.112 0.000 0.991 348 E CA 1.089 57.564 56.400 0.125 0.000 0.799 348 E CB -0.471 29.329 29.700 0.166 0.000 0.748 348 E HN 0.377 nan 8.360 nan 0.000 0.449 349 M N 0.305 119.988 119.600 0.138 0.000 2.086 349 M HA -0.222 4.258 4.480 0.000 0.000 0.261 349 M C 2.188 178.543 176.300 0.092 0.000 1.067 349 M CA 2.422 57.800 55.300 0.131 0.000 1.116 349 M CB -0.172 32.535 32.600 0.177 0.000 1.348 349 M HN 0.135 nan 8.290 nan 0.000 0.407 350 R N 0.049 120.616 120.500 0.112 0.000 2.115 350 R HA -0.042 4.298 4.340 0.000 0.000 0.230 350 R C 1.801 178.079 176.300 -0.037 0.000 1.111 350 R CA 1.584 57.667 56.100 -0.028 0.000 0.976 350 R CB -0.805 29.417 30.300 -0.129 0.000 0.870 350 R HN 0.337 nan 8.270 nan 0.000 0.445 351 K N 0.704 121.107 120.400 0.005 0.000 2.057 351 K HA -0.002 4.318 4.320 0.000 0.000 0.206 351 K C 1.970 178.574 176.600 0.006 0.000 1.050 351 K CA 1.455 57.742 56.287 0.000 0.000 0.935 351 K CB -0.005 32.506 32.500 0.019 0.000 0.715 351 K HN 0.167 nan 8.250 nan 0.000 0.439 352 K N 0.343 120.757 120.400 0.023 0.000 2.097 352 K HA -0.029 4.291 4.320 0.000 0.000 0.205 352 K C 2.260 178.863 176.600 0.005 0.000 1.050 352 K CA 1.022 57.322 56.287 0.023 0.000 0.938 352 K CB -0.030 32.495 32.500 0.041 0.000 0.718 352 K HN -0.003 nan 8.250 nan 0.000 0.442 353 S N 0.777 116.471 115.700 -0.009 0.000 2.368 353 S HA -0.134 4.336 4.470 0.000 0.000 0.225 353 S C 2.200 176.775 174.600 -0.041 0.000 1.030 353 S CA 2.112 60.293 58.200 -0.032 0.000 0.999 353 S CB -0.384 62.773 63.200 -0.070 0.000 0.844 353 S HN 0.563 nan 8.310 nan 0.000 0.459 354 T N 0.429 114.954 114.554 -0.049 0.000 2.812 354 T HA -0.094 4.256 4.350 0.000 0.000 0.264 354 T C 1.859 176.541 174.700 -0.030 0.000 1.042 354 T CA 1.245 63.316 62.100 -0.050 0.000 1.140 354 T CB -0.466 68.367 68.868 -0.059 0.000 0.870 354 T HN 0.473 nan 8.240 nan 0.000 0.445 355 Q N 1.708 121.497 119.800 -0.018 0.000 2.079 355 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 355 Q C 1.736 177.732 176.000 -0.007 0.000 0.974 355 Q CA 1.524 57.322 55.803 -0.009 0.000 0.840 355 Q CB -0.408 28.330 28.738 0.000 0.000 0.898 355 Q HN 0.693 nan 8.270 nan 0.000 0.430 356 N N -0.474 118.223 118.700 -0.005 0.000 2.449 356 N HA 0.062 4.803 4.740 0.000 0.000 0.191 356 N C 0.164 175.670 175.510 -0.007 0.000 1.161 356 N CA 0.206 53.254 53.050 -0.002 0.000 0.863 356 N CB 0.204 38.693 38.487 0.004 0.000 0.980 356 N HN 0.470 nan 8.380 nan 0.000 0.458 357 G N 1.378 110.169 108.800 -0.014 0.000 2.249 357 G HA2 -0.285 3.675 3.960 0.000 0.000 0.273 357 G HA3 -0.285 3.675 3.960 0.000 0.000 0.273 357 G C 0.096 174.985 174.900 -0.018 0.000 1.036 357 G CA 0.121 45.210 45.100 -0.017 0.000 0.824 357 G HN 0.215 nan 8.290 nan 0.000 0.504 358 L N -1.333 119.876 121.223 -0.023 0.000 2.475 358 L HA 0.339 4.679 4.340 0.000 0.000 0.253 358 L C 1.969 178.818 176.870 -0.035 0.000 1.198 358 L CA -0.495 54.332 54.840 -0.022 0.000 0.814 358 L CB 0.329 42.375 42.059 -0.021 0.000 1.134 358 L HN 0.030 nan 8.230 nan 0.000 0.478 359 K N -0.450 119.932 120.400 -0.029 0.000 2.296 359 K HA 0.004 4.325 4.320 0.000 0.000 0.200 359 K C 0.532 177.097 176.600 -0.059 0.000 1.048 359 K CA 0.890 57.156 56.287 -0.036 0.000 0.966 359 K CB 0.104 32.593 32.500 -0.020 0.000 0.754 359 K HN 0.845 nan 8.250 nan 0.000 0.466 360 T N -3.290 111.219 114.554 -0.075 0.000 2.864 360 T HA 0.120 4.470 4.350 0.000 0.000 0.289 360 T C 1.038 175.629 174.700 -0.181 0.000 1.082 360 T CA -0.628 61.398 62.100 -0.123 0.000 1.009 360 T CB 1.598 70.400 68.868 -0.110 0.000 1.234 360 T HN 0.030 nan 8.240 nan 0.000 0.526 361 T N -2.466 111.916 114.554 -0.287 0.000 3.118 361 T HA 0.222 4.572 4.350 0.000 0.000 0.260 361 T C 1.362 175.834 174.700 -0.380 0.000 1.139 361 T CA 0.522 62.383 62.100 -0.399 0.000 1.085 361 T CB -0.572 67.853 68.868 -0.738 0.000 0.934 361 T HN 1.004 nan 8.240 nan 0.000 0.518 362 G N 1.138 109.661 108.800 -0.461 0.000 4.464 362 G HA2 0.435 4.395 3.960 0.000 0.000 0.297 362 G HA3 0.435 4.395 3.960 0.000 0.000 0.297 362 G C -0.140 174.558 174.900 -0.337 0.000 1.342 362 G CA -0.761 43.775 45.100 -0.940 0.000 1.335 362 G HN 0.489 nan 8.290 nan 0.000 0.609 363 E N -0.861 119.251 120.200 -0.147 0.000 2.586 363 E HA -0.279 4.071 4.350 0.000 0.000 0.259 363 E C 1.510 178.121 176.600 0.017 0.000 1.107 363 E CA 0.570 56.965 56.400 -0.009 0.000 0.754 363 E CB -1.418 28.331 29.700 0.081 0.000 1.335 363 E HN 1.318 nan 8.360 nan 0.000 0.411 364 G N -0.752 108.037 108.800 -0.018 0.000 2.179 364 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 364 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 364 G C 0.282 175.213 174.900 0.051 0.000 0.977 364 G CA 0.607 45.713 45.100 0.009 0.000 0.641 364 G HN 0.267 nan 8.290 nan 0.000 0.533 365 L N -0.314 120.972 121.223 0.106 0.000 2.358 365 L HA 0.595 4.935 4.340 0.000 0.000 0.268 365 L C 1.502 178.503 176.870 0.219 0.000 1.032 365 L CA -0.417 54.543 54.840 0.199 0.000 0.805 365 L CB 1.374 43.623 42.059 0.317 0.000 1.253 365 L HN 0.238 nan 8.230 nan 0.000 0.452 366 E N 1.049 121.361 120.200 0.186 0.000 2.021 366 E HA -0.047 4.303 4.350 0.000 0.000 0.189 366 E C -0.386 176.244 176.600 0.050 0.000 0.980 366 E CA 0.717 57.127 56.400 0.017 0.000 0.803 366 E CB 0.151 29.802 29.700 -0.082 0.000 0.766 366 E HN 0.482 nan 8.360 nan 0.000 0.449 367 W N -0.476 120.966 121.300 0.236 0.000 2.516 367 W HA 0.604 5.264 4.660 0.000 0.000 0.343 367 W C 0.264 176.559 176.519 -0.373 0.000 1.094 367 W CA -0.345 57.047 57.345 0.078 0.000 1.250 367 W CB 1.830 31.354 29.460 0.105 0.000 1.308 367 W HN 0.162 nan 8.180 nan 0.000 0.588 368 G N -0.031 108.432 108.800 -0.562 0.000 2.727 368 G HA2 0.608 4.568 3.960 0.000 0.000 0.289 368 G HA3 0.608 4.568 3.960 0.000 0.000 0.289 368 G C -2.240 172.306 174.900 -0.589 0.000 1.418 368 G CA -0.774 43.431 45.100 -1.493 0.000 0.818 368 G HN 0.514 nan 8.290 nan 0.000 0.486 369 V N -0.142 119.353 119.914 -0.699 0.000 2.888 369 V HA 0.814 4.934 4.120 0.000 0.000 0.309 369 V C -1.398 174.315 176.094 -0.636 0.000 1.114 369 V CA -0.870 61.069 62.300 -0.601 0.000 0.940 369 V CB 1.793 33.170 31.823 -0.742 0.000 1.021 369 V HN 0.921 nan 8.190 nan 0.000 0.426 370 L N 5.910 126.777 121.223 -0.593 0.000 2.362 370 L HA 0.749 5.089 4.340 0.000 0.000 0.275 370 L C -1.863 174.689 176.870 -0.530 0.000 0.998 370 L CA -0.290 54.304 54.840 -0.409 0.000 0.820 370 L CB 1.651 43.568 42.059 -0.237 0.000 1.270 370 L HN 0.631 nan 8.230 nan 0.000 0.415 371 F N 2.656 122.503 119.950 -0.171 0.000 2.495 371 F HA 0.724 5.251 4.527 0.000 0.000 0.327 371 F C 0.713 176.191 175.800 -0.538 0.000 1.103 371 F CA -0.700 57.101 58.000 -0.333 0.000 0.949 371 F CB 2.215 40.994 39.000 -0.369 0.000 1.142 371 F HN 0.464 nan 8.300 nan 0.000 0.457 372 G N 2.509 111.146 108.800 -0.272 0.000 2.416 372 G HA2 0.653 4.613 3.960 0.000 0.000 0.324 372 G HA3 0.653 4.613 3.960 0.000 0.000 0.324 372 G C -1.821 172.921 174.900 -0.264 0.000 1.194 372 G CA -0.367 44.592 45.100 -0.235 0.000 0.922 372 G HN 0.290 nan 8.290 nan 0.000 0.467 373 F N 0.755 120.848 119.950 0.237 0.000 2.540 373 F HA 0.866 5.393 4.527 0.000 0.000 0.317 373 F C 0.661 176.630 175.800 0.281 0.000 1.104 373 F CA -0.716 57.417 58.000 0.222 0.000 0.913 373 F CB 2.546 41.681 39.000 0.225 0.000 1.170 373 F HN 0.860 nan 8.300 nan 0.000 0.450 374 G N 1.307 110.409 108.800 0.502 0.000 2.427 374 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 374 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 374 G C -3.397 171.787 174.900 0.473 0.000 1.280 374 G CA -1.146 44.281 45.100 0.545 0.000 0.837 374 G HN 0.239 nan 8.290 nan 0.000 0.482 375 P HA 0.327 nan 4.420 nan 0.000 0.264 375 P C 0.863 178.316 177.300 0.255 0.000 1.179 375 P CA 1.964 65.251 63.100 0.312 0.000 0.763 375 P CB 1.024 32.891 31.700 0.278 0.000 0.806 376 G N 2.251 111.134 108.800 0.138 0.000 3.432 376 G HA2 -0.140 3.820 3.960 0.000 0.000 0.188 376 G HA3 -0.140 3.820 3.960 0.000 0.000 0.188 376 G C -0.556 174.372 174.900 0.046 0.000 2.301 376 G CA -0.398 44.742 45.100 0.066 0.000 1.337 376 G HN 0.613 nan 8.290 nan 0.000 0.406 377 L N 3.113 124.359 121.223 0.039 0.000 2.360 377 L HA 0.648 4.988 4.340 0.000 0.000 0.276 377 L C -0.148 176.728 176.870 0.012 0.000 1.121 377 L CA 0.047 54.922 54.840 0.057 0.000 0.845 377 L CB 1.161 43.252 42.059 0.053 0.000 1.143 377 L HN 0.316 nan 8.230 nan 0.000 0.452 378 T N 6.489 121.025 114.554 -0.029 0.000 2.837 378 T HA 0.522 4.872 4.350 0.000 0.000 0.285 378 T C -0.142 174.508 174.700 -0.083 0.000 0.984 378 T CA -0.161 61.812 62.100 -0.212 0.000 1.049 378 T CB 0.874 69.285 68.868 -0.760 0.000 0.947 378 T HN 0.395 nan 8.240 nan 0.000 0.472 379 I N 3.089 123.640 120.570 -0.032 0.000 2.389 379 I HA 0.317 4.487 4.170 0.000 0.000 0.288 379 I C 0.150 176.282 176.117 0.025 0.000 0.999 379 I CA -0.753 60.622 61.300 0.125 0.000 1.129 379 I CB 1.458 39.581 38.000 0.205 0.000 1.288 379 I HN 0.382 nan 8.210 nan 0.000 0.444 380 E N 4.858 125.071 120.200 0.023 0.000 2.175 380 E HA 0.432 4.782 4.350 0.000 0.000 0.278 380 E C -0.873 175.766 176.600 0.065 0.000 0.969 380 E CA -0.385 56.008 56.400 -0.010 0.000 0.796 380 E CB 2.299 31.987 29.700 -0.021 0.000 1.104 380 E HN 0.430 nan 8.360 nan 0.000 0.395 381 T N 1.717 116.281 114.554 0.016 0.000 2.792 381 T HA 0.424 4.774 4.350 0.000 0.000 0.280 381 T C -0.380 174.235 174.700 -0.142 0.000 0.990 381 T CA -0.548 61.525 62.100 -0.045 0.000 0.960 381 T CB 1.327 70.281 68.868 0.144 0.000 0.939 381 T HN 0.080 nan 8.240 nan 0.000 0.439 382 V N 3.812 123.590 119.914 -0.227 0.000 2.483 382 V HA 0.401 4.521 4.120 0.000 0.000 0.297 382 V C -0.061 175.934 176.094 -0.164 0.000 1.027 382 V CA -0.854 61.351 62.300 -0.158 0.000 0.855 382 V CB 1.873 33.605 31.823 -0.151 0.000 0.995 382 V HN 0.714 nan 8.190 nan 0.000 0.424 383 V N 6.733 126.620 119.914 -0.046 0.000 2.546 383 V HA 0.476 4.596 4.120 0.000 0.000 0.284 383 V C -0.058 176.063 176.094 0.046 0.000 1.050 383 V CA -0.185 62.074 62.300 -0.069 0.000 0.981 383 V CB 1.423 33.160 31.823 -0.143 0.000 0.990 383 V HN 0.630 nan 8.190 nan 0.000 0.474 384 L N 5.042 126.299 121.223 0.056 0.000 2.370 384 L HA 0.686 5.026 4.340 0.000 0.000 0.266 384 L C -0.184 176.814 176.870 0.214 0.000 1.002 384 L CA -0.667 54.242 54.840 0.116 0.000 0.818 384 L CB 2.218 44.307 42.059 0.049 0.000 1.325 384 L HN 0.541 nan 8.230 nan 0.000 0.418 385 R N 0.734 121.324 120.500 0.151 0.000 2.589 385 R HA 0.553 4.893 4.340 0.000 0.000 0.293 385 R C -0.098 176.331 176.300 0.214 0.000 0.963 385 R CA -0.386 55.661 56.100 -0.088 0.000 0.905 385 R CB 1.900 31.857 30.300 -0.572 0.000 1.144 385 R HN 0.840 nan 8.270 nan 0.000 0.459 386 S N 1.582 117.422 115.700 0.234 0.000 2.640 386 S HA 0.390 4.860 4.470 0.000 0.000 0.262 386 S C -0.162 174.387 174.600 -0.084 0.000 1.232 386 S CA -0.660 57.594 58.200 0.090 0.000 0.988 386 S CB 1.247 64.416 63.200 -0.052 0.000 1.034 386 S HN 0.282 nan 8.310 nan 0.000 0.569 387 V N 0.623 120.423 119.914 -0.189 0.000 2.735 387 V HA 0.695 4.815 4.120 0.000 0.000 0.310 387 V C 0.351 176.351 176.094 -0.156 0.000 1.061 387 V CA -0.763 61.438 62.300 -0.167 0.000 0.913 387 V CB 1.460 33.170 31.823 -0.189 0.000 1.005 387 V HN 1.223 nan 8.190 nan 0.000 0.428 388 A N 4.268 127.021 122.820 -0.112 0.000 2.524 388 A HA 0.593 4.913 4.320 0.000 0.000 0.250 388 A C -0.099 177.428 177.584 -0.095 0.000 1.078 388 A CA 0.470 52.453 52.037 -0.090 0.000 0.761 388 A CB -0.576 18.385 19.000 -0.064 0.000 1.012 388 A HN 1.100 nan 8.150 nan 0.000 0.500 389 I N 0.000 120.515 120.570 -0.092 0.000 2.984 389 I HA 0.000 4.170 4.170 0.000 0.000 0.288 389 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 389 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494