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 3aht_1_B DATA FIRST_RESID 6 DATA SEQUENCE WLGGLSRAAF PKRFVFGTVT SAYQVEGMAA SGGRGPSIWD AFAHTPGNVA DATA SEQUENCE GNQNGDVATD QYHRYKEDVN LMKSLNFDAY RFSISWSRIF PDGEGRVNQE DATA SEQUENCE GVAYYNNLIN YLLQKGITPY VNLYHYDLPL ALEKKYGGWL NAKMADLFTE DATA SEQUENCE YADFCFKTFG NRVKHWFTFN QPRIVALLGY DQGTNPPKRC TKCAAGGNSA DATA SEQUENCE TEPYIVAHNF LLSHAAAVAR YRTKYQAAQQ GKVGIVLDFN WYEALSNSTE DATA SEQUENCE DQAAAQRARD FHIGWYLDPL INGHYPQIMQ DLVKDRLPKF TPEQARLVKG DATA SEQUENCE SADYIGINQY TASYMKGQQL MQQTPTSYSA DWQVTYVFAK NGKPIGPQAN DATA SEQUENCE SNWLYIVPWG MYGCVNYIKQ KYGNPTVVIT ENGMDQPANL SRDQYLRDTT DATA SEQUENCE RVHFYRSYLT QLKKAIDEGA NVAGYFAWSL LDNFEWLSGY TSKFGIVYVD DATA SEQUENCE FNTLERHPKA SAYWFRDMLK H 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 6 W HA 0.000 nan 4.660 nan 0.000 0.303 6 W C 0.000 176.719 176.519 0.334 0.000 1.175 6 W CA 0.000 57.458 57.345 0.189 0.000 1.226 6 W CB 0.000 29.546 29.460 0.144 0.000 1.126 7 L N 2.402 123.680 121.223 0.091 0.000 2.567 7 L HA 0.343 4.742 4.340 0.098 0.000 0.225 7 L C 1.836 178.755 176.870 0.082 0.000 1.119 7 L CA 1.055 55.832 54.840 -0.106 0.000 0.871 7 L CB -0.770 41.144 42.059 -0.241 0.000 1.036 7 L HN 0.244 nan 8.230 nan 0.000 0.459 8 G N 0.740 109.616 108.800 0.126 0.000 2.321 8 G HA2 -0.264 3.755 3.960 0.098 0.000 0.287 8 G HA3 -0.264 3.755 3.960 0.098 0.000 0.287 8 G C 1.048 175.983 174.900 0.058 0.000 1.018 8 G CA 0.545 45.708 45.100 0.105 0.000 0.855 8 G HN 0.657 nan 8.290 nan 0.000 0.507 9 G N -2.059 106.760 108.800 0.032 0.000 2.179 9 G HA2 -0.246 3.773 3.960 0.098 0.000 0.260 9 G HA3 -0.246 3.773 3.960 0.098 0.000 0.260 9 G C 0.494 175.383 174.900 -0.019 0.000 0.977 9 G CA 0.539 45.640 45.100 0.002 0.000 0.641 9 G HN 1.289 nan 8.290 nan 0.000 0.533 10 L N 1.218 122.432 121.223 -0.015 0.000 2.395 10 L HA 0.644 5.043 4.340 0.098 0.000 0.269 10 L C 0.900 177.712 176.870 -0.095 0.000 1.133 10 L CA 0.449 55.283 54.840 -0.009 0.000 0.812 10 L CB 1.499 43.601 42.059 0.072 0.000 1.125 10 L HN 0.719 nan 8.230 nan 0.000 0.452 11 S N 1.375 117.058 115.700 -0.027 0.000 2.656 11 S HA 0.290 4.819 4.470 0.098 0.000 0.265 11 S C 0.234 174.851 174.600 0.029 0.000 1.110 11 S CA -1.027 57.113 58.200 -0.101 0.000 0.821 11 S CB 1.183 64.326 63.200 -0.095 0.000 1.099 11 S HN 0.583 nan 8.310 nan 0.000 0.471 12 R N 0.287 120.757 120.500 -0.049 0.000 2.127 12 R HA -0.039 4.360 4.340 0.098 0.000 0.238 12 R C 2.413 178.811 176.300 0.163 0.000 1.134 12 R CA 1.522 57.670 56.100 0.080 0.000 0.975 12 R CB -0.874 29.429 30.300 0.005 0.000 0.865 12 R HN 0.783 nan 8.270 nan 0.000 0.447 13 A N 0.953 123.821 122.820 0.078 0.000 2.070 13 A HA -0.066 4.313 4.320 0.098 0.000 0.220 13 A C 2.122 179.734 177.584 0.046 0.000 1.159 13 A CA 1.543 53.617 52.037 0.061 0.000 0.656 13 A CB -0.289 18.724 19.000 0.021 0.000 0.800 13 A HN 0.378 nan 8.150 nan 0.000 0.453 14 A N -1.865 120.988 122.820 0.055 0.000 2.238 14 A HA 0.493 4.872 4.320 0.098 0.000 0.208 14 A C 0.296 177.672 177.584 -0.346 0.000 1.177 14 A CA 0.134 52.096 52.037 -0.125 0.000 0.804 14 A CB -0.221 18.676 19.000 -0.171 0.000 0.823 14 A HN 0.329 nan 8.150 nan 0.000 0.482 15 F N -1.174 118.739 119.950 -0.063 0.000 2.618 15 F HA 0.536 5.123 4.527 0.100 0.000 0.332 15 F C -2.380 173.392 175.800 -0.047 0.000 1.061 15 F CA -2.785 55.120 58.000 -0.160 0.000 0.974 15 F CB 0.749 39.522 39.000 -0.378 0.000 1.310 15 F HN -0.223 nan 8.300 nan 0.000 0.491 16 P HA 0.063 nan 4.420 nan 0.000 0.267 16 P C -1.132 176.312 177.300 0.241 0.000 1.200 16 P CA -0.390 62.824 63.100 0.190 0.000 0.772 16 P CB 0.344 32.187 31.700 0.240 0.000 0.855 17 K N 3.309 123.815 120.400 0.177 0.000 2.489 17 K HA 0.042 4.421 4.320 0.098 0.000 0.278 17 K C 0.833 177.546 176.600 0.189 0.000 1.000 17 K CA 0.449 56.837 56.287 0.168 0.000 1.012 17 K CB -0.148 32.424 32.500 0.119 0.000 0.903 17 K HN 0.328 nan 8.250 nan 0.000 0.485 18 R N 0.066 120.681 120.500 0.191 0.000 3.963 18 R HA -0.209 4.190 4.340 0.098 0.000 0.394 18 R C -0.135 176.262 176.300 0.163 0.000 1.131 18 R CA 0.384 56.580 56.100 0.159 0.000 1.059 18 R CB -2.893 27.479 30.300 0.119 0.000 1.614 18 R HN 0.627 nan 8.270 nan 0.000 0.546 19 F N 0.995 120.982 119.950 0.062 0.000 2.602 19 F HA 0.163 4.748 4.527 0.098 0.000 0.367 19 F C 0.840 176.566 175.800 -0.124 0.000 1.126 19 F CA 0.134 58.109 58.000 -0.041 0.000 1.321 19 F CB 0.717 39.691 39.000 -0.044 0.000 1.094 19 F HN -0.164 nan 8.300 nan 0.000 0.594 20 V N 6.977 126.445 119.914 -0.744 0.000 2.394 20 V HA 0.270 4.449 4.120 0.098 0.000 0.282 20 V C -0.535 175.087 176.094 -0.786 0.000 1.031 20 V CA -0.573 61.400 62.300 -0.545 0.000 0.881 20 V CB 0.964 32.490 31.823 -0.494 0.000 0.982 20 V HN 0.511 nan 8.190 nan 0.000 0.451 21 F N 2.810 122.591 119.950 -0.282 0.000 2.458 21 F HA 0.832 5.417 4.527 0.096 0.000 0.336 21 F C 0.743 176.380 175.800 -0.272 0.000 1.114 21 F CA -0.157 57.712 58.000 -0.219 0.000 0.987 21 F CB 2.185 41.182 39.000 -0.005 0.000 1.130 21 F HN 0.641 nan 8.300 nan 0.000 0.458 22 G N 0.551 109.084 108.800 -0.445 0.000 2.788 22 G HA2 0.680 4.699 3.960 0.098 0.000 0.293 22 G HA3 0.680 4.699 3.960 0.098 0.000 0.293 22 G C -1.308 173.252 174.900 -0.568 0.000 1.392 22 G CA -0.765 44.032 45.100 -0.504 0.000 0.810 22 G HN 0.612 nan 8.290 nan 0.000 0.508 23 T N -2.996 111.301 114.554 -0.428 0.000 2.901 23 T HA 0.767 5.176 4.350 0.098 0.000 0.293 23 T C -0.983 173.713 174.700 -0.007 0.000 1.084 23 T CA -0.761 61.130 62.100 -0.348 0.000 1.008 23 T CB 1.796 70.294 68.868 -0.616 0.000 1.170 23 T HN 0.837 nan 8.240 nan 0.000 0.509 24 V N 1.415 121.289 119.914 -0.068 0.000 2.735 24 V HA 0.867 5.046 4.120 0.098 0.000 0.310 24 V C 0.263 176.225 176.094 -0.221 0.000 1.061 24 V CA -0.661 61.595 62.300 -0.073 0.000 0.913 24 V CB 1.711 33.633 31.823 0.165 0.000 1.005 24 V HN 1.415 nan 8.190 nan 0.000 0.428 25 T N -0.387 114.076 114.554 -0.153 0.000 2.804 25 T HA 0.856 5.265 4.350 0.098 0.000 0.290 25 T C -0.435 174.332 174.700 0.112 0.000 1.099 25 T CA -0.344 61.671 62.100 -0.141 0.000 1.011 25 T CB 2.002 70.857 68.868 -0.022 0.000 1.291 25 T HN 1.157 nan 8.240 nan 0.000 0.523 26 S N -0.619 115.138 115.700 0.096 0.000 2.569 26 S HA 0.752 5.281 4.470 0.098 0.000 0.280 26 S C 1.340 175.983 174.600 0.072 0.000 1.111 26 S CA -0.350 57.853 58.200 0.006 0.000 0.887 26 S CB 1.328 64.203 63.200 -0.542 0.000 1.095 26 S HN 1.413 nan 8.310 nan 0.000 0.476 27 A N 1.742 124.667 122.820 0.175 0.000 1.848 27 A HA -0.130 4.249 4.320 0.098 0.000 0.217 27 A C 1.841 179.543 177.584 0.197 0.000 1.220 27 A CA 2.251 54.450 52.037 0.271 0.000 0.645 27 A CB -1.876 17.347 19.000 0.371 0.000 0.842 27 A HN 1.249 nan 8.150 nan 0.000 0.451 28 Y N 0.779 121.133 120.300 0.091 0.000 2.315 28 Y HA -0.208 4.485 4.550 0.238 0.000 0.288 28 Y C 2.488 178.337 175.900 -0.084 0.000 1.154 28 Y CA 2.206 60.329 58.100 0.040 0.000 1.229 28 Y CB -0.286 38.252 38.460 0.129 0.000 0.980 28 Y HN 0.503 nan 8.280 nan 0.000 0.540 29 Q N -1.224 118.490 119.800 -0.143 0.000 2.378 29 Q HA -0.033 4.366 4.340 0.098 0.000 0.205 29 Q C 1.805 177.741 176.000 -0.106 0.000 0.954 29 Q CA 1.516 57.181 55.803 -0.230 0.000 0.901 29 Q CB 0.267 28.848 28.738 -0.262 0.000 0.981 29 Q HN 0.557 nan 8.270 nan 0.000 0.483 30 V N -5.176 114.704 119.914 -0.058 0.000 3.368 30 V HA 0.120 4.299 4.120 0.098 0.000 0.255 30 V C 1.462 177.560 176.094 0.006 0.000 1.466 30 V CA -0.032 62.270 62.300 0.002 0.000 1.095 30 V CB 0.094 31.932 31.823 0.026 0.000 0.899 30 V HN 0.003 nan 8.190 nan 0.000 0.440 31 E N 2.023 122.229 120.200 0.011 0.000 2.058 31 E HA 0.221 4.630 4.350 0.098 0.000 0.194 31 E C 1.550 178.112 176.600 -0.064 0.000 0.997 31 E CA 1.457 57.867 56.400 0.016 0.000 0.801 31 E CB -0.418 29.310 29.700 0.046 0.000 0.746 31 E HN 0.958 nan 8.360 nan 0.000 0.450 32 G N 0.845 109.565 108.800 -0.134 0.000 2.598 32 G HA2 -0.327 3.692 3.960 0.098 0.000 0.244 32 G HA3 -0.327 3.692 3.960 0.098 0.000 0.244 32 G C 0.177 174.934 174.900 -0.237 0.000 1.302 32 G CA -0.123 44.875 45.100 -0.170 0.000 0.903 32 G HN 0.179 nan 8.290 nan 0.000 0.575 33 M N -1.696 117.740 119.600 -0.274 0.000 2.253 33 M HA -0.266 4.273 4.480 0.098 0.000 0.199 33 M C 1.897 178.035 176.300 -0.270 0.000 0.342 33 M CA 1.489 56.554 55.300 -0.390 0.000 0.417 33 M CB -2.528 29.534 32.600 -0.898 0.000 1.338 33 M HN 2.070 nan 8.290 nan 0.000 0.920 34 A N -0.287 122.460 122.820 -0.122 0.000 1.933 34 A HA 0.202 4.581 4.320 0.098 0.000 0.218 34 A C 1.648 179.230 177.584 -0.004 0.000 1.175 34 A CA 1.997 54.037 52.037 0.004 0.000 0.628 34 A CB -0.037 19.036 19.000 0.121 0.000 0.814 34 A HN 1.041 nan 8.150 nan 0.000 0.444 35 A N -0.922 121.874 122.820 -0.041 0.000 2.749 35 A HA 0.657 5.036 4.320 0.098 0.000 0.299 35 A C 0.242 177.785 177.584 -0.067 0.000 1.105 35 A CA 0.146 52.160 52.037 -0.038 0.000 0.987 35 A CB 0.088 19.074 19.000 -0.023 0.000 1.180 35 A HN 0.236 nan 8.150 nan 0.000 0.528 36 S N -2.069 113.556 115.700 -0.126 0.000 2.794 36 S HA 0.667 5.196 4.470 0.098 0.000 0.299 36 S C 0.988 175.477 174.600 -0.184 0.000 1.179 36 S CA 0.070 58.185 58.200 -0.142 0.000 0.838 36 S CB 1.126 64.225 63.200 -0.168 0.000 1.206 36 S HN 1.612 nan 8.310 nan 0.000 0.523 37 G N 0.017 108.731 108.800 -0.143 0.000 2.212 37 G HA2 -0.011 4.008 3.960 0.098 0.000 0.267 37 G HA3 -0.011 4.008 3.960 0.098 0.000 0.267 37 G C 1.122 176.011 174.900 -0.018 0.000 1.002 37 G CA 1.075 46.126 45.100 -0.081 0.000 0.729 37 G HN 2.093 nan 8.290 nan 0.000 0.517 38 G N -1.346 107.441 108.800 -0.022 0.000 2.157 38 G HA2 -0.238 3.781 3.960 0.098 0.000 0.248 38 G HA3 -0.238 3.781 3.960 0.098 0.000 0.248 38 G C 0.408 175.318 174.900 0.017 0.000 0.979 38 G CA 1.106 46.211 45.100 0.008 0.000 0.650 38 G HN 1.369 nan 8.290 nan 0.000 0.529 39 R N 0.807 121.307 120.500 0.001 0.000 2.590 39 R HA 0.477 4.876 4.340 0.098 0.000 0.274 39 R C 1.008 177.330 176.300 0.038 0.000 1.061 39 R CA 0.571 56.693 56.100 0.037 0.000 1.081 39 R CB 0.106 30.418 30.300 0.020 0.000 0.984 39 R HN 0.368 nan 8.270 nan 0.000 0.448 40 G N 3.880 112.717 108.800 0.062 0.000 2.451 40 G HA2 0.411 4.430 3.960 0.098 0.000 0.303 40 G HA3 0.411 4.430 3.960 0.098 0.000 0.303 40 G C -2.456 172.471 174.900 0.045 0.000 1.166 40 G CA -1.419 43.707 45.100 0.042 0.000 0.884 40 G HN 0.552 nan 8.290 nan 0.000 0.514 41 P HA 0.195 nan 4.420 nan 0.000 0.275 41 P C 0.000 177.314 177.300 0.023 0.000 1.228 41 P CA -0.177 62.936 63.100 0.021 0.000 0.786 41 P CB 1.583 33.274 31.700 -0.014 0.000 0.927 42 S N 1.869 117.597 115.700 0.046 0.000 2.747 42 S HA 0.358 4.887 4.470 0.098 0.000 0.300 42 S C 1.616 176.243 174.600 0.045 0.000 1.121 42 S CA -0.800 57.429 58.200 0.049 0.000 0.995 42 S CB 0.430 63.687 63.200 0.095 0.000 1.113 42 S HN 0.499 nan 8.310 nan 0.000 0.547 43 I N -2.803 117.798 120.570 0.052 0.000 2.454 43 I HA 0.012 4.241 4.170 0.098 0.000 0.254 43 I C 1.751 177.866 176.117 -0.003 0.000 1.156 43 I CA 1.049 62.352 61.300 0.005 0.000 1.433 43 I CB -0.413 37.568 38.000 -0.032 0.000 1.082 43 I HN 0.643 nan 8.210 nan 0.000 0.432 44 W N 2.334 123.606 121.300 -0.046 0.000 2.467 44 W HA -0.073 4.679 4.660 0.153 0.000 0.275 44 W C 1.942 178.465 176.519 0.007 0.000 1.239 44 W CA 1.477 58.802 57.345 -0.033 0.000 1.266 44 W CB -0.162 29.194 29.460 -0.173 0.000 1.112 44 W HN 0.221 nan 8.180 nan 0.000 0.576 45 D N -0.211 120.272 120.400 0.138 0.000 2.084 45 D HA -0.195 4.504 4.640 0.098 0.000 0.194 45 D C 2.315 178.755 176.300 0.233 0.000 0.990 45 D CA 2.087 56.217 54.000 0.218 0.000 0.826 45 D CB -0.767 40.090 40.800 0.095 0.000 0.971 45 D HN 0.032 nan 8.370 nan 0.000 0.453 46 A N 0.416 123.303 122.820 0.112 0.000 1.873 46 A HA -0.227 4.152 4.320 0.098 0.000 0.218 46 A C 2.092 179.761 177.584 0.141 0.000 1.193 46 A CA 1.415 53.502 52.037 0.084 0.000 0.629 46 A CB -1.236 17.784 19.000 0.034 0.000 0.826 46 A HN 0.301 nan 8.150 nan 0.000 0.447 47 F N 0.915 120.840 119.950 -0.042 0.000 2.065 47 F HA -0.170 4.409 4.527 0.086 0.000 0.298 47 F C 2.555 178.381 175.800 0.043 0.000 1.112 47 F CA 1.748 59.676 58.000 -0.119 0.000 1.212 47 F CB -0.527 38.206 39.000 -0.446 0.000 0.975 47 F HN 0.240 nan 8.300 nan 0.000 0.476 48 A N -1.337 121.690 122.820 0.346 0.000 2.019 48 A HA -0.210 4.169 4.320 0.098 0.000 0.219 48 A C 1.532 179.203 177.584 0.145 0.000 1.164 48 A CA 1.804 54.064 52.037 0.372 0.000 0.644 48 A CB -1.164 18.229 19.000 0.655 0.000 0.805 48 A HN 0.643 nan 8.150 nan 0.000 0.449 49 H N -0.809 118.309 119.070 0.079 0.000 2.539 49 H HA 0.157 4.770 4.556 0.094 0.000 0.267 49 H C -0.121 175.195 175.328 -0.020 0.000 0.982 49 H CA 0.712 56.784 56.048 0.040 0.000 1.146 49 H CB 0.133 29.925 29.762 0.050 0.000 1.382 49 H HN 0.242 nan 8.280 nan 0.000 0.577 50 T N 3.262 117.813 114.554 -0.005 0.000 2.728 50 T HA 0.178 4.587 4.350 0.098 0.000 0.296 50 T C -2.431 172.200 174.700 -0.113 0.000 0.940 50 T CA -1.564 60.489 62.100 -0.079 0.000 1.013 50 T CB 1.147 69.922 68.868 -0.155 0.000 0.912 50 T HN 0.030 nan 8.240 nan 0.000 0.484 51 P HA 0.162 nan 4.420 nan 0.000 0.261 51 P C 1.098 178.351 177.300 -0.078 0.000 1.173 51 P CA 0.942 64.009 63.100 -0.054 0.000 0.760 51 P CB 0.264 31.946 31.700 -0.030 0.000 0.783 52 G N 3.037 111.798 108.800 -0.066 0.000 2.217 52 G HA2 -0.280 3.739 3.960 0.098 0.000 0.246 52 G HA3 -0.280 3.739 3.960 0.098 0.000 0.246 52 G C 1.257 176.097 174.900 -0.099 0.000 0.990 52 G CA 0.093 45.156 45.100 -0.062 0.000 0.627 52 G HN 0.468 nan 8.290 nan 0.000 0.522 53 N N -0.176 118.401 118.700 -0.206 0.000 2.250 53 N HA 0.163 4.961 4.740 0.098 0.000 0.181 53 N C 0.789 176.239 175.510 -0.100 0.000 1.017 53 N CA 1.482 54.307 53.050 -0.375 0.000 0.866 53 N CB 0.233 38.075 38.487 -1.075 0.000 0.985 53 N HN 0.441 nan 8.380 nan 0.000 0.429 54 V N 0.423 120.346 119.914 0.015 0.000 2.823 54 V HA 0.587 4.766 4.120 0.098 0.000 0.312 54 V C -0.280 175.884 176.094 0.117 0.000 1.072 54 V CA -1.582 60.820 62.300 0.170 0.000 0.937 54 V CB 1.699 33.724 31.823 0.336 0.000 1.013 54 V HN 0.171 nan 8.190 nan 0.000 0.430 55 A N 2.477 125.364 122.820 0.111 0.000 2.584 55 A HA 0.429 4.808 4.320 0.098 0.000 0.239 55 A C 1.529 179.168 177.584 0.092 0.000 1.043 55 A CA 0.857 52.944 52.037 0.082 0.000 0.756 55 A CB -0.701 18.337 19.000 0.064 0.000 0.963 55 A HN 2.405 nan 8.150 nan 0.000 0.511 56 G N 2.344 111.188 108.800 0.072 0.000 2.269 56 G HA2 -0.313 3.706 3.960 0.098 0.000 0.277 56 G HA3 -0.313 3.706 3.960 0.098 0.000 0.277 56 G C 0.450 175.394 174.900 0.072 0.000 1.008 56 G CA 0.782 45.924 45.100 0.070 0.000 0.774 56 G HN 1.581 nan 8.290 nan 0.000 0.511 57 N N -1.515 117.224 118.700 0.065 0.000 2.693 57 N HA -0.159 4.640 4.740 0.098 0.000 0.249 57 N C 0.726 176.281 175.510 0.074 0.000 1.119 57 N CA 1.858 54.937 53.050 0.049 0.000 0.717 57 N CB -0.422 38.073 38.487 0.014 0.000 1.071 57 N HN 0.738 nan 8.380 nan 0.000 0.555 58 Q N 0.487 120.383 119.800 0.161 0.000 2.443 58 Q HA 0.386 4.785 4.340 0.098 0.000 0.232 58 Q C 1.003 177.157 176.000 0.258 0.000 1.026 58 Q CA 0.135 56.084 55.803 0.243 0.000 0.924 58 Q CB 0.852 29.838 28.738 0.413 0.000 1.256 58 Q HN 0.692 nan 8.270 nan 0.000 0.519 59 N N -2.959 115.800 118.700 0.098 0.000 3.316 59 N HA 0.482 5.281 4.740 0.098 0.000 0.300 59 N C -0.167 174.962 175.510 -0.635 0.000 1.567 59 N CA -0.592 52.327 53.050 -0.219 0.000 0.821 59 N CB 0.309 38.703 38.487 -0.155 0.000 1.748 59 N HN 0.388 nan 8.380 nan 0.000 0.603 60 G N -1.492 106.847 108.800 -0.768 0.000 3.523 60 G HA2 0.102 4.121 3.960 0.098 0.000 0.270 60 G HA3 0.102 4.121 3.960 0.098 0.000 0.270 60 G C -0.230 174.386 174.900 -0.474 0.000 1.134 60 G CA -0.207 44.274 45.100 -1.031 0.000 0.825 60 G HN 0.513 nan 8.290 nan 0.000 0.534 61 D N 0.522 120.822 120.400 -0.166 0.000 2.092 61 D HA -0.127 4.572 4.640 0.098 0.000 0.193 61 D C 2.501 178.742 176.300 -0.099 0.000 0.994 61 D CA 1.158 55.130 54.000 -0.047 0.000 0.828 61 D CB 0.180 41.003 40.800 0.038 0.000 0.963 61 D HN 0.252 nan 8.370 nan 0.000 0.450 62 V N -0.197 119.661 119.914 -0.094 0.000 2.922 62 V HA 0.296 4.475 4.120 0.098 0.000 0.242 62 V C 1.417 177.475 176.094 -0.060 0.000 1.094 62 V CA 0.648 62.905 62.300 -0.072 0.000 1.106 62 V CB -0.265 31.530 31.823 -0.047 0.000 0.799 62 V HN 0.361 nan 8.190 nan 0.000 0.474 63 A N 1.499 124.298 122.820 -0.035 0.000 5.391 63 A HA -0.431 3.948 4.320 0.098 0.000 0.315 63 A C 1.733 179.425 177.584 0.180 0.000 1.874 63 A CA 2.754 54.852 52.037 0.102 0.000 0.714 63 A CB -2.133 16.837 19.000 -0.050 0.000 1.335 63 A HN 1.096 nan 8.150 nan 0.000 0.382 64 T N -2.491 112.152 114.554 0.147 0.000 3.107 64 T HA 0.386 4.795 4.350 0.098 0.000 0.249 64 T C 0.498 175.199 174.700 0.002 0.000 1.096 64 T CA 1.585 63.724 62.100 0.066 0.000 1.012 64 T CB -0.039 68.842 68.868 0.022 0.000 0.977 64 T HN 2.060 nan 8.240 nan 0.000 0.527 65 D N 0.982 121.388 120.400 0.009 0.000 2.772 65 D HA -0.224 4.475 4.640 0.098 0.000 0.233 65 D C 0.687 177.012 176.300 0.041 0.000 1.143 65 D CA 1.024 55.033 54.000 0.014 0.000 0.700 65 D CB -1.598 39.228 40.800 0.043 0.000 1.076 65 D HN 0.731 nan 8.370 nan 0.000 0.430 66 Q N -1.124 118.704 119.800 0.046 0.000 2.224 66 Q HA -0.194 4.205 4.340 0.098 0.000 0.203 66 Q C 1.835 177.929 176.000 0.156 0.000 0.970 66 Q CA 1.181 57.037 55.803 0.088 0.000 0.865 66 Q CB -0.196 28.602 28.738 0.100 0.000 0.922 66 Q HN 0.720 nan 8.270 nan 0.000 0.445 67 Y N -0.029 120.213 120.300 -0.097 0.000 2.241 67 Y HA -0.296 4.306 4.550 0.087 0.000 0.286 67 Y C 1.257 177.118 175.900 -0.065 0.000 1.166 67 Y CA 2.414 60.342 58.100 -0.286 0.000 1.203 67 Y CB 0.028 38.113 38.460 -0.625 0.000 0.977 67 Y HN 0.354 nan 8.280 nan 0.000 0.529 68 H N -1.949 117.227 119.070 0.176 0.000 2.595 68 H HA 0.254 4.872 4.556 0.103 0.000 0.265 68 H C 1.143 176.443 175.328 -0.046 0.000 0.953 68 H CA 0.208 56.303 56.048 0.077 0.000 1.197 68 H CB 0.390 30.188 29.762 0.060 0.000 1.438 68 H HN 0.141 nan 8.280 nan 0.000 0.531 69 R N 0.497 121.038 120.500 0.069 0.000 2.577 69 R HA 0.052 4.451 4.340 0.098 0.000 0.344 69 R C 0.695 176.912 176.300 -0.138 0.000 1.037 69 R CA -0.149 55.903 56.100 -0.081 0.000 1.102 69 R CB 0.015 30.281 30.300 -0.056 0.000 1.313 69 R HN 0.414 nan 8.270 nan 0.000 0.561 70 Y N 0.968 121.214 120.300 -0.090 0.000 2.151 70 Y HA -0.176 4.428 4.550 0.090 0.000 0.284 70 Y C 1.546 177.348 175.900 -0.163 0.000 1.166 70 Y CA 1.054 59.076 58.100 -0.130 0.000 1.163 70 Y CB -0.360 38.010 38.460 -0.151 0.000 0.974 70 Y HN -0.191 nan 8.280 nan 0.000 0.511 71 K N 0.397 120.314 120.400 -0.805 0.000 2.103 71 K HA -0.226 4.153 4.320 0.098 0.000 0.207 71 K C 2.211 178.675 176.600 -0.226 0.000 1.048 71 K CA 1.633 57.536 56.287 -0.639 0.000 0.930 71 K CB -0.259 31.582 32.500 -1.098 0.000 0.716 71 K HN 0.590 nan 8.250 nan 0.000 0.444 72 E N 1.154 121.214 120.200 -0.234 0.000 2.058 72 E HA -0.234 4.175 4.350 0.098 0.000 0.194 72 E C 1.245 177.788 176.600 -0.094 0.000 0.997 72 E CA 1.534 57.853 56.400 -0.134 0.000 0.801 72 E CB 0.103 29.720 29.700 -0.139 0.000 0.746 72 E HN 0.213 nan 8.360 nan 0.000 0.450 73 D N -0.002 120.333 120.400 -0.109 0.000 2.144 73 D HA -0.123 4.576 4.640 0.098 0.000 0.199 73 D C 2.049 178.266 176.300 -0.137 0.000 0.984 73 D CA 0.777 54.702 54.000 -0.125 0.000 0.834 73 D CB -0.093 40.624 40.800 -0.138 0.000 0.955 73 D HN 0.111 nan 8.370 nan 0.000 0.465 74 V N 1.529 121.398 119.914 -0.074 0.000 2.427 74 V HA -0.196 3.983 4.120 0.098 0.000 0.248 74 V C 1.932 178.021 176.094 -0.009 0.000 1.051 74 V CA 1.292 63.563 62.300 -0.047 0.000 1.048 74 V CB -0.426 31.484 31.823 0.145 0.000 0.666 74 V HN 0.118 nan 8.190 nan 0.000 0.456 75 N N 0.159 118.888 118.700 0.049 0.000 2.166 75 N HA -0.138 4.661 4.740 0.098 0.000 0.186 75 N C 1.590 177.101 175.510 0.003 0.000 1.019 75 N CA 1.078 54.146 53.050 0.030 0.000 0.856 75 N CB -0.540 37.971 38.487 0.041 0.000 0.993 75 N HN 0.284 nan 8.380 nan 0.000 0.426 76 L N 1.752 122.963 121.223 -0.019 0.000 1.976 76 L HA -0.084 4.314 4.340 0.098 0.000 0.209 76 L C 2.274 179.152 176.870 0.013 0.000 1.071 76 L CA 1.603 56.433 54.840 -0.017 0.000 0.746 76 L CB -0.992 41.038 42.059 -0.049 0.000 0.890 76 L HN 0.284 nan 8.230 nan 0.000 0.432 77 M N -1.761 117.833 119.600 -0.009 0.000 2.159 77 M HA -0.232 4.307 4.480 0.098 0.000 0.263 77 M C 2.241 178.624 176.300 0.140 0.000 1.063 77 M CA 2.150 57.494 55.300 0.074 0.000 1.110 77 M CB -0.862 31.696 32.600 -0.071 0.000 1.374 77 M HN 0.179 nan 8.290 nan 0.000 0.411 78 K N 1.405 121.838 120.400 0.055 0.000 2.057 78 K HA -0.121 4.258 4.320 0.098 0.000 0.206 78 K C 2.075 178.710 176.600 0.058 0.000 1.050 78 K CA 1.895 58.215 56.287 0.054 0.000 0.935 78 K CB -0.129 32.373 32.500 0.002 0.000 0.715 78 K HN 0.588 nan 8.250 nan 0.000 0.439 79 S N 0.309 116.037 115.700 0.046 0.000 2.555 79 S HA -0.017 4.512 4.470 0.098 0.000 0.230 79 S C 1.602 176.227 174.600 0.041 0.000 0.978 79 S CA 0.406 58.633 58.200 0.044 0.000 0.934 79 S CB -0.175 63.052 63.200 0.044 0.000 0.766 79 S HN 0.321 nan 8.310 nan 0.000 0.533 80 L N 0.772 122.024 121.223 0.048 0.000 2.592 80 L HA 0.273 4.672 4.340 0.098 0.000 0.227 80 L C 0.234 176.990 176.870 -0.191 0.000 1.127 80 L CA -0.153 54.679 54.840 -0.014 0.000 0.884 80 L CB -0.576 41.545 42.059 0.104 0.000 1.065 80 L HN 0.226 nan 8.230 nan 0.000 0.457 81 N N -0.982 117.669 118.700 -0.082 0.000 2.829 81 N HA -0.182 4.617 4.740 0.098 0.000 0.250 81 N C -0.250 175.161 175.510 -0.166 0.000 1.090 81 N CA 0.751 53.737 53.050 -0.107 0.000 0.781 81 N CB -1.667 36.669 38.487 -0.252 0.000 1.124 81 N HN 0.174 nan 8.380 nan 0.000 0.559 82 F N 1.129 121.077 119.950 -0.003 0.000 2.418 82 F HA 0.149 4.740 4.527 0.107 0.000 0.341 82 F C 1.932 177.761 175.800 0.049 0.000 1.120 82 F CA -0.218 57.775 58.000 -0.011 0.000 1.232 82 F CB 0.642 39.607 39.000 -0.057 0.000 1.175 82 F HN -0.113 nan 8.300 nan 0.000 0.569 83 D N 1.156 121.714 120.400 0.264 0.000 2.327 83 D HA 0.216 4.915 4.640 0.098 0.000 0.205 83 D C 0.297 176.685 176.300 0.146 0.000 0.989 83 D CA 0.541 54.647 54.000 0.176 0.000 0.873 83 D CB 0.412 41.297 40.800 0.142 0.000 0.955 83 D HN 0.398 nan 8.370 nan 0.000 0.515 84 A N -0.102 122.800 122.820 0.137 0.000 2.594 84 A HA 0.552 4.931 4.320 0.098 0.000 0.291 84 A C -2.076 175.674 177.584 0.278 0.000 1.105 84 A CA -0.646 51.498 52.037 0.179 0.000 0.694 84 A CB 1.961 20.969 19.000 0.013 0.000 1.291 84 A HN 0.022 nan 8.150 nan 0.000 0.410 85 Y N 0.648 121.086 120.300 0.229 0.000 2.354 85 Y HA 0.617 5.218 4.550 0.084 0.000 0.330 85 Y C -0.271 175.794 175.900 0.275 0.000 1.011 85 Y CA -0.736 57.487 58.100 0.205 0.000 1.099 85 Y CB 1.509 40.071 38.460 0.169 0.000 1.179 85 Y HN 0.801 nan 8.280 nan 0.000 0.442 86 R N 7.282 127.645 120.500 -0.228 0.000 2.255 86 R HA 0.586 4.985 4.340 0.098 0.000 0.326 86 R C -1.682 174.298 176.300 -0.533 0.000 0.986 86 R CA -0.313 55.544 56.100 -0.405 0.000 0.847 86 R CB 0.337 30.266 30.300 -0.618 0.000 1.111 86 R HN 0.583 nan 8.270 nan 0.000 0.452 87 F N 0.865 120.525 119.950 -0.482 0.000 2.664 87 F HA 0.663 5.244 4.527 0.090 0.000 0.317 87 F C -1.149 174.610 175.800 -0.068 0.000 1.108 87 F CA -1.091 56.711 58.000 -0.330 0.000 0.957 87 F CB 1.431 40.225 39.000 -0.344 0.000 1.365 87 F HN 0.420 nan 8.300 nan 0.000 0.475 88 S N 1.115 116.929 115.700 0.189 0.000 2.607 88 S HA 0.768 5.297 4.470 0.098 0.000 0.303 88 S C -0.986 173.784 174.600 0.283 0.000 1.086 88 S CA -0.779 57.504 58.200 0.139 0.000 0.995 88 S CB 1.632 64.963 63.200 0.218 0.000 1.084 88 S HN 0.736 nan 8.310 nan 0.000 0.507 89 I N 2.158 122.805 120.570 0.127 0.000 2.336 89 I HA 0.265 4.494 4.170 0.098 0.000 0.292 89 I C 0.451 176.718 176.117 0.250 0.000 0.991 89 I CA -0.462 60.813 61.300 -0.042 0.000 1.227 89 I CB 1.829 39.696 38.000 -0.221 0.000 1.366 89 I HN 0.766 nan 8.210 nan 0.000 0.466 90 S N 6.715 122.643 115.700 0.380 0.000 2.443 90 S HA -0.027 4.502 4.470 0.098 0.000 0.284 90 S C 0.914 175.798 174.600 0.473 0.000 1.206 90 S CA -0.315 58.155 58.200 0.450 0.000 1.074 90 S CB 0.130 63.617 63.200 0.478 0.000 0.963 90 S HN 0.684 nan 8.310 nan 0.000 0.501 91 W N 4.833 126.251 121.300 0.196 0.000 2.302 91 W HA -0.214 4.501 4.660 0.091 0.000 0.320 91 W C 2.268 178.845 176.519 0.096 0.000 1.241 91 W CA 2.263 59.572 57.345 -0.060 0.000 1.264 91 W CB -1.296 28.002 29.460 -0.271 0.000 1.154 91 W HN 0.856 nan 8.180 nan 0.000 0.483 92 S N -0.277 115.651 115.700 0.379 0.000 2.522 92 S HA -0.084 4.445 4.470 0.098 0.000 0.227 92 S C 1.920 176.669 174.600 0.248 0.000 0.986 92 S CA 0.913 59.255 58.200 0.236 0.000 0.929 92 S CB -0.393 62.873 63.200 0.111 0.000 0.769 92 S HN 0.388 nan 8.310 nan 0.000 0.529 93 R N 0.514 121.203 120.500 0.316 0.000 2.115 93 R HA 0.113 4.511 4.340 0.098 0.000 0.226 93 R C 1.639 178.118 176.300 0.298 0.000 1.100 93 R CA 1.102 57.385 56.100 0.306 0.000 0.980 93 R CB -0.115 30.441 30.300 0.427 0.000 0.875 93 R HN 0.386 nan 8.270 nan 0.000 0.445 94 I N -0.452 120.323 120.570 0.340 0.000 2.339 94 I HA -0.044 4.185 4.170 0.098 0.000 0.245 94 I C 0.256 176.260 176.117 -0.188 0.000 1.096 94 I CA 1.081 62.472 61.300 0.152 0.000 1.408 94 I CB -0.267 37.926 38.000 0.322 0.000 1.092 94 I HN -0.044 nan 8.210 nan 0.000 0.423 95 F N 1.553 121.632 119.950 0.215 0.000 2.552 95 F HA 0.356 4.941 4.527 0.096 0.000 0.369 95 F C -1.677 174.173 175.800 0.084 0.000 1.112 95 F CA -1.723 56.358 58.000 0.135 0.000 1.129 95 F CB 0.841 39.965 39.000 0.207 0.000 1.360 95 F HN -0.174 nan 8.300 nan 0.000 0.473 96 P HA -0.190 nan 4.420 nan 0.000 0.218 96 P C 0.568 177.910 177.300 0.070 0.000 1.146 96 P CA 1.593 64.753 63.100 0.101 0.000 0.820 96 P CB 0.282 32.022 31.700 0.065 0.000 0.778 97 D N -3.240 117.218 120.400 0.097 0.000 2.431 97 D HA 0.191 4.890 4.640 0.098 0.000 0.213 97 D C 1.603 177.889 176.300 -0.023 0.000 1.130 97 D CA 0.666 54.685 54.000 0.031 0.000 0.834 97 D CB 0.195 41.024 40.800 0.048 0.000 0.985 97 D HN 0.112 nan 8.370 nan 0.000 0.504 98 G N 1.838 110.639 108.800 0.002 0.000 2.284 98 G HA2 -0.287 3.732 3.960 0.098 0.000 0.261 98 G HA3 -0.287 3.732 3.960 0.098 0.000 0.261 98 G C 0.237 175.098 174.900 -0.065 0.000 0.997 98 G CA 0.798 45.774 45.100 -0.207 0.000 0.621 98 G HN 0.505 nan 8.290 nan 0.000 0.534 99 E N -1.665 118.520 120.200 -0.025 0.000 2.413 99 E HA 0.587 4.996 4.350 0.098 0.000 0.277 99 E C 0.672 177.334 176.600 0.104 0.000 0.958 99 E CA -0.455 55.880 56.400 -0.108 0.000 0.779 99 E CB 1.557 31.233 29.700 -0.041 0.000 1.278 99 E HN 1.746 nan 8.360 nan 0.000 0.456 100 G N 2.012 110.885 108.800 0.122 0.000 2.650 100 G HA2 -0.324 3.695 3.960 0.098 0.000 0.264 100 G HA3 -0.324 3.695 3.960 0.098 0.000 0.264 100 G C -0.257 174.823 174.900 0.300 0.000 1.263 100 G CA 0.037 45.252 45.100 0.191 0.000 0.960 100 G HN 0.765 nan 8.290 nan 0.000 0.548 101 R N 0.366 120.981 120.500 0.192 0.000 2.522 101 R HA 0.415 4.813 4.340 0.098 0.000 0.284 101 R C 0.156 176.434 176.300 -0.037 0.000 1.032 101 R CA -0.017 56.134 56.100 0.086 0.000 1.049 101 R CB 0.295 30.627 30.300 0.053 0.000 0.956 101 R HN 0.434 nan 8.270 nan 0.000 0.422 102 V N 4.480 124.264 119.914 -0.218 0.000 2.509 102 V HA 0.047 4.226 4.120 0.098 0.000 0.284 102 V C 0.191 176.141 176.094 -0.241 0.000 1.047 102 V CA -0.572 61.412 62.300 -0.527 0.000 0.952 102 V CB 1.365 32.834 31.823 -0.590 0.000 0.988 102 V HN 0.741 nan 8.190 nan 0.000 0.469 103 N N 4.126 122.699 118.700 -0.211 0.000 2.439 103 N HA 0.120 4.919 4.740 0.098 0.000 0.243 103 N C 1.032 176.558 175.510 0.026 0.000 1.088 103 N CA -0.137 52.888 53.050 -0.042 0.000 0.940 103 N CB 1.023 39.518 38.487 0.014 0.000 1.180 103 N HN 0.519 nan 8.380 nan 0.000 0.505 104 Q N 1.900 121.726 119.800 0.043 0.000 2.135 104 Q HA -0.217 4.182 4.340 0.098 0.000 0.204 104 Q C 1.120 177.201 176.000 0.135 0.000 0.981 104 Q CA 1.374 57.233 55.803 0.093 0.000 0.856 104 Q CB -0.128 28.656 28.738 0.076 0.000 0.902 104 Q HN 0.791 nan 8.270 nan 0.000 0.425 105 E N -0.406 119.868 120.200 0.123 0.000 2.110 105 E HA -0.138 4.271 4.350 0.098 0.000 0.193 105 E C 1.925 178.654 176.600 0.215 0.000 0.988 105 E CA 1.004 57.495 56.400 0.153 0.000 0.804 105 E CB -0.178 29.600 29.700 0.130 0.000 0.745 105 E HN 0.432 nan 8.360 nan 0.000 0.458 106 G N 0.367 109.303 108.800 0.227 0.000 2.421 106 G HA2 -0.230 3.789 3.960 0.098 0.000 0.216 106 G HA3 -0.230 3.789 3.960 0.098 0.000 0.216 106 G C 1.642 176.815 174.900 0.455 0.000 1.171 106 G CA 0.916 46.215 45.100 0.331 0.000 0.775 106 G HN 0.216 nan 8.290 nan 0.000 0.543 107 V N 1.783 121.949 119.914 0.419 0.000 2.287 107 V HA -0.188 3.991 4.120 0.098 0.000 0.248 107 V C 3.360 179.703 176.094 0.414 0.000 1.053 107 V CA 2.088 64.705 62.300 0.528 0.000 1.027 107 V CB -1.057 31.008 31.823 0.403 0.000 0.646 107 V HN 0.482 nan 8.190 nan 0.000 0.447 108 A N -0.680 122.300 122.820 0.266 0.000 1.917 108 A HA -0.311 4.068 4.320 0.098 0.000 0.219 108 A C 2.167 179.804 177.584 0.089 0.000 1.182 108 A CA 2.387 54.526 52.037 0.171 0.000 0.633 108 A CB -0.847 18.236 19.000 0.138 0.000 0.819 108 A HN 0.673 nan 8.150 nan 0.000 0.448 109 Y N -0.596 119.661 120.300 -0.072 0.000 2.070 109 Y HA -0.298 4.310 4.550 0.097 0.000 0.280 109 Y C 2.183 177.818 175.900 -0.441 0.000 1.148 109 Y CA 2.094 59.968 58.100 -0.377 0.000 1.125 109 Y CB -0.815 37.324 38.460 -0.534 0.000 0.975 109 Y HN 0.375 nan 8.280 nan 0.000 0.492 110 Y N 0.446 120.559 120.300 -0.312 0.000 2.352 110 Y HA -0.202 4.403 4.550 0.090 0.000 0.292 110 Y C 2.442 178.101 175.900 -0.401 0.000 1.136 110 Y CA 1.363 59.159 58.100 -0.507 0.000 1.227 110 Y CB -0.810 37.430 38.460 -0.368 0.000 0.991 110 Y HN 0.225 nan 8.280 nan 0.000 0.545 111 N N 0.312 119.032 118.700 0.035 0.000 2.043 111 N HA -0.179 4.620 4.740 0.098 0.000 0.193 111 N C 1.459 176.928 175.510 -0.068 0.000 1.037 111 N CA 1.347 54.457 53.050 0.100 0.000 0.851 111 N CB -0.534 38.077 38.487 0.206 0.000 1.027 111 N HN 0.360 nan 8.380 nan 0.000 0.422 112 N N 1.003 119.592 118.700 -0.185 0.000 2.166 112 N HA -0.130 4.669 4.740 0.098 0.000 0.186 112 N C 1.780 177.084 175.510 -0.342 0.000 1.019 112 N CA 0.443 53.370 53.050 -0.205 0.000 0.856 112 N CB -0.512 37.855 38.487 -0.201 0.000 0.993 112 N HN 0.200 nan 8.380 nan 0.000 0.426 113 L N 1.298 122.073 121.223 -0.747 0.000 1.994 113 L HA 0.013 4.412 4.340 0.098 0.000 0.208 113 L C 2.000 178.703 176.870 -0.278 0.000 1.071 113 L CA 1.302 55.695 54.840 -0.745 0.000 0.745 113 L CB -0.747 40.641 42.059 -1.118 0.000 0.892 113 L HN 0.059 nan 8.230 nan 0.000 0.431 114 I N 0.092 120.539 120.570 -0.204 0.000 2.208 114 I HA -0.308 3.921 4.170 0.098 0.000 0.245 114 I C 2.101 178.228 176.117 0.017 0.000 1.097 114 I CA 1.232 62.513 61.300 -0.031 0.000 1.363 114 I CB -0.521 37.482 38.000 0.006 0.000 1.051 114 I HN 0.393 nan 8.210 nan 0.000 0.413 115 N N -0.004 118.711 118.700 0.024 0.000 2.142 115 N HA -0.226 4.573 4.740 0.098 0.000 0.186 115 N C 1.826 177.392 175.510 0.094 0.000 1.023 115 N CA 1.317 54.404 53.050 0.062 0.000 0.852 115 N CB -0.500 38.032 38.487 0.074 0.000 0.998 115 N HN 0.353 nan 8.380 nan 0.000 0.424 116 Y N 1.581 121.881 120.300 -0.001 0.000 2.242 116 Y HA 0.013 4.621 4.550 0.097 0.000 0.291 116 Y C 2.155 178.060 175.900 0.009 0.000 1.137 116 Y CA 0.938 59.053 58.100 0.026 0.000 1.181 116 Y CB -0.362 38.161 38.460 0.105 0.000 0.989 116 Y HN -0.043 nan 8.280 nan 0.000 0.527 117 L N -0.778 120.453 121.223 0.012 0.000 2.012 117 L HA -0.288 4.111 4.340 0.098 0.000 0.210 117 L C 2.440 179.274 176.870 -0.061 0.000 1.073 117 L CA 1.467 56.286 54.840 -0.035 0.000 0.748 117 L CB -0.728 41.368 42.059 0.063 0.000 0.891 117 L HN 0.237 nan 8.230 nan 0.000 0.431 118 L N -0.801 120.408 121.223 -0.023 0.000 2.083 118 L HA -0.245 4.154 4.340 0.098 0.000 0.209 118 L C 2.716 179.549 176.870 -0.061 0.000 1.083 118 L CA 1.214 56.042 54.840 -0.019 0.000 0.752 118 L CB -0.517 41.546 42.059 0.008 0.000 0.899 118 L HN 0.424 nan 8.230 nan 0.000 0.433 119 Q N 0.328 120.067 119.800 -0.101 0.000 2.170 119 Q HA -0.194 4.205 4.340 0.098 0.000 0.203 119 Q C 1.406 177.290 176.000 -0.193 0.000 0.976 119 Q CA 1.237 56.961 55.803 -0.132 0.000 0.858 119 Q CB 0.278 28.935 28.738 -0.135 0.000 0.907 119 Q HN 0.318 nan 8.270 nan 0.000 0.433 120 K N -0.986 119.247 120.400 -0.279 0.000 2.387 120 K HA 0.120 4.499 4.320 0.098 0.000 0.198 120 K C 0.603 177.127 176.600 -0.127 0.000 1.022 120 K CA 0.668 56.805 56.287 -0.250 0.000 1.128 120 K CB 0.918 33.188 32.500 -0.383 0.000 0.853 120 K HN 0.375 nan 8.250 nan 0.000 0.523 121 G N 2.044 110.792 108.800 -0.086 0.000 2.160 121 G HA2 -0.196 3.823 3.960 0.098 0.000 0.244 121 G HA3 -0.196 3.823 3.960 0.098 0.000 0.244 121 G C -0.050 174.851 174.900 0.001 0.000 1.022 121 G CA -0.237 44.840 45.100 -0.038 0.000 0.741 121 G HN 0.169 nan 8.290 nan 0.000 0.508 122 I N 1.335 121.911 120.570 0.010 0.000 2.354 122 I HA 0.359 4.588 4.170 0.098 0.000 0.292 122 I C 0.725 176.913 176.117 0.118 0.000 0.989 122 I CA -0.683 60.662 61.300 0.075 0.000 1.188 122 I CB 1.078 39.120 38.000 0.070 0.000 1.342 122 I HN -0.005 nan 8.210 nan 0.000 0.457 123 T N 8.187 122.841 114.554 0.167 0.000 2.761 123 T HA 0.243 4.652 4.350 0.098 0.000 0.296 123 T C -2.331 172.540 174.700 0.285 0.000 0.934 123 T CA -1.022 61.188 62.100 0.183 0.000 1.091 123 T CB 0.480 69.463 68.868 0.192 0.000 0.896 123 T HN 0.368 nan 8.240 nan 0.000 0.515 124 P HA 0.191 nan 4.420 nan 0.000 0.276 124 P C -1.276 176.015 177.300 -0.016 0.000 1.243 124 P CA -0.388 62.829 63.100 0.195 0.000 0.768 124 P CB 0.291 32.063 31.700 0.120 0.000 0.856 125 Y N 1.971 122.169 120.300 -0.170 0.000 2.388 125 Y HA 0.273 4.881 4.550 0.097 0.000 0.328 125 Y C 0.200 175.832 175.900 -0.446 0.000 0.963 125 Y CA -0.788 57.154 58.100 -0.265 0.000 1.240 125 Y CB 1.430 39.774 38.460 -0.194 0.000 1.118 125 Y HN 0.068 nan 8.280 nan 0.000 0.484 126 V N 3.723 123.349 119.914 -0.481 0.000 2.394 126 V HA 0.299 4.478 4.120 0.098 0.000 0.282 126 V C -0.185 175.831 176.094 -0.131 0.000 1.031 126 V CA -1.086 60.834 62.300 -0.634 0.000 0.881 126 V CB 1.414 32.730 31.823 -0.844 0.000 0.982 126 V HN 0.666 nan 8.190 nan 0.000 0.451 127 N N 2.665 121.305 118.700 -0.100 0.000 2.499 127 N HA 0.420 5.219 4.740 0.098 0.000 0.281 127 N C 0.808 176.400 175.510 0.136 0.000 1.098 127 N CA -0.477 52.642 53.050 0.114 0.000 0.979 127 N CB 1.373 39.914 38.487 0.090 0.000 1.121 127 N HN 0.623 nan 8.380 nan 0.000 0.466 128 L N 1.480 122.825 121.223 0.203 0.000 2.375 128 L HA 0.153 4.552 4.340 0.098 0.000 0.215 128 L C -0.350 176.842 176.870 0.536 0.000 1.108 128 L CA 0.386 55.353 54.840 0.211 0.000 0.830 128 L CB 0.029 42.071 42.059 -0.029 0.000 0.959 128 L HN 0.589 nan 8.230 nan 0.000 0.457 129 Y N -0.842 119.670 120.300 0.352 0.000 2.479 129 Y HA 0.363 4.980 4.550 0.112 0.000 0.338 129 Y C -1.004 175.095 175.900 0.333 0.000 1.055 129 Y CA -1.123 57.269 58.100 0.486 0.000 1.023 129 Y CB 1.306 40.172 38.460 0.678 0.000 1.287 129 Y HN -0.023 nan 8.280 nan 0.000 0.447 130 H N 6.473 125.380 119.070 -0.272 0.000 2.643 130 H HA 0.244 4.877 4.556 0.129 0.000 0.229 130 H C -0.713 174.370 175.328 -0.409 0.000 1.410 130 H CA -0.267 55.573 56.048 -0.346 0.000 1.458 130 H CB -0.192 29.477 29.762 -0.154 0.000 1.792 130 H HN 0.928 nan 8.280 nan 0.000 0.563 131 Y N -0.182 119.915 120.300 -0.338 0.000 4.543 131 Y HA -0.376 4.227 4.550 0.088 0.000 0.303 131 Y C 0.308 176.200 175.900 -0.014 0.000 1.054 131 Y CA 0.686 58.714 58.100 -0.120 0.000 1.902 131 Y CB -0.987 37.315 38.460 -0.263 0.000 1.052 131 Y HN 0.563 nan 8.280 nan 0.000 0.448 132 D N 1.573 121.955 120.400 -0.031 0.000 3.057 132 D HA 0.352 5.051 4.640 0.098 0.000 0.246 132 D C -0.120 176.328 176.300 0.246 0.000 1.238 132 D CA -0.243 53.865 54.000 0.181 0.000 0.949 132 D CB 0.005 40.941 40.800 0.227 0.000 1.086 132 D HN 0.202 nan 8.370 nan 0.000 0.487 133 L N 0.929 122.387 121.223 0.391 0.000 2.499 133 L HA 0.233 4.632 4.340 0.098 0.000 0.273 133 L C -2.341 174.531 176.870 0.003 0.000 1.195 133 L CA -1.436 53.606 54.840 0.337 0.000 0.882 133 L CB 0.168 42.453 42.059 0.377 0.000 1.133 133 L HN -0.015 nan 8.230 nan 0.000 0.483 134 P HA -0.071 nan 4.420 nan 0.000 0.263 134 P C 0.483 177.671 177.300 -0.186 0.000 1.195 134 P CA -0.050 62.891 63.100 -0.264 0.000 0.762 134 P CB 0.555 31.933 31.700 -0.537 0.000 0.799 135 L N 5.543 126.711 121.223 -0.092 0.000 2.043 135 L HA -0.247 4.152 4.340 0.098 0.000 0.212 135 L C 2.131 178.949 176.870 -0.088 0.000 1.075 135 L CA 2.395 57.193 54.840 -0.070 0.000 0.752 135 L CB -1.424 40.610 42.059 -0.041 0.000 0.891 135 L HN 0.418 nan 8.230 nan 0.000 0.432 136 A N -0.703 122.061 122.820 -0.094 0.000 1.940 136 A HA -0.192 4.187 4.320 0.098 0.000 0.219 136 A C 2.242 179.779 177.584 -0.078 0.000 1.176 136 A CA 2.041 54.030 52.037 -0.080 0.000 0.631 136 A CB -0.859 18.104 19.000 -0.063 0.000 0.814 136 A HN 0.531 nan 8.150 nan 0.000 0.446 137 L N -1.172 119.974 121.223 -0.129 0.000 2.141 137 L HA -0.145 4.254 4.340 0.098 0.000 0.209 137 L C 2.569 179.401 176.870 -0.063 0.000 1.094 137 L CA 1.516 56.311 54.840 -0.076 0.000 0.763 137 L CB -0.482 41.371 42.059 -0.343 0.000 0.908 137 L HN 0.449 nan 8.230 nan 0.000 0.437 138 E N 1.045 121.177 120.200 -0.113 0.000 2.051 138 E HA -0.201 4.208 4.350 0.098 0.000 0.192 138 E C 2.101 178.666 176.600 -0.059 0.000 0.991 138 E CA 1.496 57.846 56.400 -0.083 0.000 0.799 138 E CB 0.089 29.748 29.700 -0.069 0.000 0.748 138 E HN 0.266 nan 8.360 nan 0.000 0.449 139 K N -0.167 120.193 120.400 -0.067 0.000 2.155 139 K HA -0.068 4.311 4.320 0.098 0.000 0.203 139 K C 2.168 178.704 176.600 -0.107 0.000 1.052 139 K CA 1.104 57.347 56.287 -0.074 0.000 0.948 139 K CB -0.008 32.449 32.500 -0.071 0.000 0.728 139 K HN 0.004 nan 8.250 nan 0.000 0.448 140 K N -0.257 120.058 120.400 -0.142 0.000 2.166 140 K HA -0.039 4.340 4.320 0.098 0.000 0.201 140 K C 0.979 177.327 176.600 -0.420 0.000 1.052 140 K CA 0.964 57.063 56.287 -0.314 0.000 0.969 140 K CB 0.291 32.525 32.500 -0.443 0.000 0.761 140 K HN 0.092 nan 8.250 nan 0.000 0.459 141 Y N -1.237 118.996 120.300 -0.110 0.000 2.430 141 Y HA 0.272 4.880 4.550 0.097 0.000 0.248 141 Y C 1.028 176.866 175.900 -0.103 0.000 1.108 141 Y CA 0.182 58.217 58.100 -0.110 0.000 1.264 141 Y CB 1.668 40.042 38.460 -0.144 0.000 1.172 141 Y HN 0.259 nan 8.280 nan 0.000 0.520 142 G N 0.308 109.125 108.800 0.028 0.000 2.132 142 G HA2 -0.019 4.000 3.960 0.098 0.000 0.234 142 G HA3 -0.019 4.000 3.960 0.098 0.000 0.234 142 G C 0.929 175.825 174.900 -0.006 0.000 0.989 142 G CA 0.083 45.189 45.100 0.010 0.000 0.676 142 G HN 0.999 nan 8.290 nan 0.000 0.522 143 G N -0.763 107.985 108.800 -0.086 0.000 2.582 143 G HA2 -0.293 3.726 3.960 0.098 0.000 0.288 143 G HA3 -0.293 3.726 3.960 0.098 0.000 0.288 143 G C 0.849 175.558 174.900 -0.318 0.000 1.247 143 G CA 0.901 45.851 45.100 -0.250 0.000 0.972 143 G HN 1.108 nan 8.290 nan 0.000 0.557 144 W N 0.616 121.842 121.300 -0.124 0.000 2.961 144 W HA 0.363 5.079 4.660 0.093 0.000 0.240 144 W C 2.401 178.740 176.519 -0.299 0.000 1.305 144 W CA 0.147 57.286 57.345 -0.344 0.000 1.465 144 W CB -0.198 28.876 29.460 -0.644 0.000 1.135 144 W HN 0.293 nan 8.180 nan 0.000 0.688 145 L N 0.455 121.675 121.223 -0.005 0.000 2.478 145 L HA -0.023 4.376 4.340 0.098 0.000 0.223 145 L C 0.933 177.795 176.870 -0.015 0.000 1.140 145 L CA 0.501 55.330 54.840 -0.020 0.000 0.842 145 L CB -0.459 41.635 42.059 0.059 0.000 0.953 145 L HN -0.087 nan 8.230 nan 0.000 0.452 146 N N 0.042 118.722 118.700 -0.033 0.000 2.424 146 N HA 0.223 5.022 4.740 0.098 0.000 0.271 146 N C 0.662 176.153 175.510 -0.032 0.000 0.985 146 N CA 0.193 53.231 53.050 -0.021 0.000 0.921 146 N CB 2.037 40.523 38.487 -0.002 0.000 1.149 146 N HN -0.021 nan 8.380 nan 0.000 0.492 147 A N 3.756 126.577 122.820 0.003 0.000 2.076 147 A HA -0.168 4.211 4.320 0.098 0.000 0.220 147 A C 1.852 179.438 177.584 0.002 0.000 1.160 147 A CA 1.369 53.419 52.037 0.022 0.000 0.653 147 A CB -0.235 18.791 19.000 0.044 0.000 0.801 147 A HN 0.700 nan 8.150 nan 0.000 0.455 148 K N -0.595 119.787 120.400 -0.031 0.000 2.360 148 K HA -0.038 4.341 4.320 0.098 0.000 0.201 148 K C 1.622 178.130 176.600 -0.154 0.000 1.046 148 K CA 1.024 57.264 56.287 -0.078 0.000 0.945 148 K CB -0.337 32.116 32.500 -0.078 0.000 0.750 148 K HN 0.344 nan 8.250 nan 0.000 0.464 149 M N -0.147 119.355 119.600 -0.163 0.000 2.267 149 M HA -0.071 4.468 4.480 0.098 0.000 0.263 149 M C 1.985 178.321 176.300 0.061 0.000 1.063 149 M CA 1.464 56.643 55.300 -0.201 0.000 1.090 149 M CB -1.143 31.231 32.600 -0.376 0.000 1.392 149 M HN 0.292 nan 8.290 nan 0.000 0.422 150 A N 0.554 123.438 122.820 0.107 0.000 1.858 150 A HA -0.186 4.193 4.320 0.098 0.000 0.216 150 A C 1.906 179.588 177.584 0.164 0.000 1.190 150 A CA 1.961 54.115 52.037 0.194 0.000 0.617 150 A CB -0.712 18.373 19.000 0.142 0.000 0.827 150 A HN 0.371 nan 8.150 nan 0.000 0.443 151 D N 0.184 120.624 120.400 0.066 0.000 2.087 151 D HA -0.157 4.542 4.640 0.098 0.000 0.192 151 D C 2.011 178.327 176.300 0.026 0.000 0.993 151 D CA 1.443 55.461 54.000 0.030 0.000 0.828 151 D CB -0.566 40.226 40.800 -0.014 0.000 0.968 151 D HN 0.437 nan 8.370 nan 0.000 0.448 152 L N -0.269 120.947 121.223 -0.011 0.000 1.990 152 L HA -0.197 4.202 4.340 0.098 0.000 0.213 152 L C 2.474 179.470 176.870 0.209 0.000 1.072 152 L CA 1.057 55.915 54.840 0.029 0.000 0.755 152 L CB -0.505 41.485 42.059 -0.116 0.000 0.889 152 L HN -0.021 nan 8.230 nan 0.000 0.432 153 F N 0.627 120.669 119.950 0.152 0.000 2.171 153 F HA -0.219 4.365 4.527 0.095 0.000 0.300 153 F C 2.473 178.253 175.800 -0.033 0.000 1.090 153 F CA 1.939 60.002 58.000 0.104 0.000 1.293 153 F CB -0.421 38.775 39.000 0.326 0.000 1.013 153 F HN -0.046 nan 8.300 nan 0.000 0.486 154 T N 0.182 114.750 114.554 0.023 0.000 2.746 154 T HA -0.157 4.252 4.350 0.098 0.000 0.267 154 T C 1.740 176.324 174.700 -0.194 0.000 1.039 154 T CA 1.526 63.567 62.100 -0.098 0.000 1.142 154 T CB -0.230 68.662 68.868 0.041 0.000 0.866 154 T HN 0.203 nan 8.240 nan 0.000 0.444 155 E N 0.642 120.768 120.200 -0.123 0.000 2.077 155 E HA -0.115 4.294 4.350 0.098 0.000 0.193 155 E C 1.865 178.345 176.600 -0.199 0.000 0.989 155 E CA 1.004 57.333 56.400 -0.118 0.000 0.800 155 E CB -0.569 29.074 29.700 -0.095 0.000 0.746 155 E HN 0.641 nan 8.360 nan 0.000 0.452 156 Y N 1.515 121.525 120.300 -0.483 0.000 2.145 156 Y HA -0.168 4.440 4.550 0.096 0.000 0.286 156 Y C 2.273 177.764 175.900 -0.681 0.000 1.145 156 Y CA 1.540 59.252 58.100 -0.646 0.000 1.148 156 Y CB -0.748 36.998 38.460 -1.189 0.000 0.981 156 Y HN -0.014 nan 8.280 nan 0.000 0.507 157 A N 0.249 122.338 122.820 -1.219 0.000 1.908 157 A HA -0.245 4.134 4.320 0.098 0.000 0.218 157 A C 2.231 178.997 177.584 -1.363 0.000 1.181 157 A CA 1.942 53.051 52.037 -1.547 0.000 0.627 157 A CB -1.216 17.003 19.000 -1.302 0.000 0.818 157 A HN 0.658 nan 8.150 nan 0.000 0.445 158 D N -1.167 118.857 120.400 -0.628 0.000 2.116 158 D HA -0.207 4.492 4.640 0.098 0.000 0.193 158 D C 1.779 177.875 176.300 -0.340 0.000 0.998 158 D CA 1.676 55.516 54.000 -0.267 0.000 0.836 158 D CB -0.227 40.580 40.800 0.012 0.000 0.951 158 D HN 0.394 nan 8.370 nan 0.000 0.449 159 F N 1.235 120.975 119.950 -0.349 0.000 2.134 159 F HA -0.208 4.377 4.527 0.096 0.000 0.299 159 F C 2.575 178.137 175.800 -0.396 0.000 1.097 159 F CA 1.317 59.184 58.000 -0.221 0.000 1.264 159 F CB -0.450 38.586 39.000 0.059 0.000 1.001 159 F HN 0.109 nan 8.300 nan 0.000 0.479 160 C N 0.250 119.245 119.300 -0.507 0.000 2.432 160 C HA -0.184 4.335 4.460 0.098 0.000 0.277 160 C C 2.637 177.279 174.990 -0.579 0.000 1.249 160 C CA 0.807 59.517 59.018 -0.514 0.000 1.725 160 C CB -1.668 25.667 27.740 -0.675 0.000 2.028 160 C HN 0.471 nan 8.230 nan 0.000 0.477 161 F N 1.560 121.030 119.950 -0.801 0.000 2.095 161 F HA -0.125 4.461 4.527 0.100 0.000 0.298 161 F C 2.402 177.754 175.800 -0.747 0.000 1.104 161 F CA 1.546 59.033 58.000 -0.856 0.000 1.232 161 F CB -1.153 37.133 39.000 -1.191 0.000 0.987 161 F HN 0.244 nan 8.300 nan 0.000 0.475 162 K N -0.115 119.868 120.400 -0.694 0.000 2.063 162 K HA -0.158 4.221 4.320 0.098 0.000 0.208 162 K C 1.837 178.174 176.600 -0.438 0.000 1.048 162 K CA 2.007 58.044 56.287 -0.417 0.000 0.928 162 K CB -0.272 32.059 32.500 -0.281 0.000 0.713 162 K HN 0.264 nan 8.250 nan 0.000 0.442 163 T N -0.310 113.785 114.554 -0.764 0.000 2.978 163 T HA -0.000 4.409 4.350 0.098 0.000 0.262 163 T C 0.962 175.189 174.700 -0.788 0.000 1.063 163 T CA 0.920 62.425 62.100 -0.992 0.000 1.140 163 T CB -0.021 67.828 68.868 -1.697 0.000 0.886 163 T HN 0.175 nan 8.240 nan 0.000 0.470 164 F N 0.061 120.008 119.950 -0.005 0.000 2.767 164 F HA 0.455 5.044 4.527 0.104 0.000 0.323 164 F C 2.173 178.096 175.800 0.205 0.000 1.091 164 F CA -0.992 57.078 58.000 0.116 0.000 1.192 164 F CB -0.510 38.598 39.000 0.179 0.000 1.056 164 F HN 0.115 nan 8.300 nan 0.000 0.571 165 G N 0.472 109.494 108.800 0.371 0.000 2.498 165 G HA2 -0.236 3.783 3.960 0.098 0.000 0.219 165 G HA3 -0.236 3.783 3.960 0.098 0.000 0.219 165 G C 1.505 176.551 174.900 0.243 0.000 1.119 165 G CA 0.810 46.170 45.100 0.434 0.000 0.766 165 G HN 0.190 nan 8.290 nan 0.000 0.552 166 N N 0.065 118.855 118.700 0.150 0.000 2.459 166 N HA 0.036 4.835 4.740 0.098 0.000 0.181 166 N C 2.126 177.687 175.510 0.085 0.000 1.046 166 N CA 0.504 53.611 53.050 0.096 0.000 0.904 166 N CB 0.042 38.566 38.487 0.062 0.000 0.964 166 N HN 0.379 nan 8.380 nan 0.000 0.444 167 R N -1.008 119.554 120.500 0.104 0.000 2.310 167 R HA 0.270 4.669 4.340 0.098 0.000 0.199 167 R C -0.092 176.212 176.300 0.006 0.000 0.891 167 R CA 0.002 56.140 56.100 0.062 0.000 1.060 167 R CB 0.831 31.179 30.300 0.080 0.000 1.188 167 R HN -0.130 nan 8.270 nan 0.000 0.607 168 V N 2.844 122.748 119.914 -0.017 0.000 2.432 168 V HA 0.111 4.290 4.120 0.098 0.000 0.271 168 V C 0.498 176.423 176.094 -0.282 0.000 1.046 168 V CA 0.214 62.339 62.300 -0.292 0.000 0.945 168 V CB 1.500 32.870 31.823 -0.755 0.000 0.992 168 V HN 0.144 nan 8.190 nan 0.000 0.471 169 K N 2.527 122.722 120.400 -0.342 0.000 2.373 169 K HA 0.237 4.616 4.320 0.098 0.000 0.200 169 K C -0.136 176.047 176.600 -0.694 0.000 1.054 169 K CA 0.146 56.217 56.287 -0.360 0.000 1.065 169 K CB 0.388 32.707 32.500 -0.303 0.000 0.886 169 K HN 0.749 nan 8.250 nan 0.000 0.546 170 H N -0.816 117.847 119.070 -0.679 0.000 2.860 170 H HA 0.299 4.914 4.556 0.098 0.000 0.312 170 H C -1.196 173.692 175.328 -0.734 0.000 0.995 170 H CA -0.564 55.082 56.048 -0.670 0.000 1.311 170 H CB 0.394 29.473 29.762 -1.138 0.000 1.478 170 H HN -0.064 nan 8.280 nan 0.000 0.508 171 W N 3.028 124.121 121.300 -0.346 0.000 2.627 171 W HA 0.592 5.309 4.660 0.096 0.000 0.339 171 W C -0.830 175.413 176.519 -0.461 0.000 1.058 171 W CA -0.730 56.419 57.345 -0.326 0.000 1.223 171 W CB 1.171 30.477 29.460 -0.256 0.000 1.389 171 W HN 0.346 nan 8.180 nan 0.000 0.541 172 F N 0.885 120.975 119.950 0.233 0.000 2.520 172 F HA 0.290 4.878 4.527 0.100 0.000 0.322 172 F C 1.399 177.253 175.800 0.090 0.000 1.103 172 F CA -0.752 57.337 58.000 0.148 0.000 0.926 172 F CB 2.060 41.100 39.000 0.068 0.000 1.154 172 F HN 0.426 nan 8.300 nan 0.000 0.453 173 T N -0.547 114.139 114.554 0.219 0.000 2.684 173 T HA 0.166 4.575 4.350 0.098 0.000 0.253 173 T C 0.382 174.930 174.700 -0.253 0.000 1.057 173 T CA 0.863 62.936 62.100 -0.044 0.000 1.162 173 T CB -0.218 68.566 68.868 -0.139 0.000 0.868 173 T HN 0.241 nan 8.240 nan 0.000 0.409 174 F N 1.366 121.396 119.950 0.132 0.000 2.594 174 F HA 0.626 5.210 4.527 0.095 0.000 0.335 174 F C 0.075 175.762 175.800 -0.189 0.000 1.058 174 F CA -1.474 56.496 58.000 -0.050 0.000 0.981 174 F CB 1.420 40.206 39.000 -0.358 0.000 1.289 174 F HN 0.153 nan 8.300 nan 0.000 0.490 175 N N 0.509 119.155 118.700 -0.091 0.000 2.531 175 N HA 0.234 5.033 4.740 0.098 0.000 0.268 175 N C -1.651 173.588 175.510 -0.452 0.000 1.023 175 N CA -0.352 52.454 53.050 -0.407 0.000 0.896 175 N CB 0.657 38.675 38.487 -0.781 0.000 1.233 175 N HN 0.605 nan 8.380 nan 0.000 0.512 176 Q N 1.796 121.334 119.800 -0.436 0.000 2.454 176 Q HA -0.132 4.267 4.340 0.098 0.000 0.341 176 Q C -1.711 173.961 176.000 -0.546 0.000 1.437 176 Q CA 0.266 55.815 55.803 -0.424 0.000 0.935 176 Q CB -0.667 27.915 28.738 -0.260 0.000 1.164 176 Q HN 0.660 nan 8.270 nan 0.000 0.373 177 P HA -0.204 nan 4.420 nan 0.000 0.229 177 P C 0.896 177.705 177.300 -0.818 0.000 1.150 177 P CA 0.987 63.326 63.100 -1.268 0.000 0.765 177 P CB 0.057 30.729 31.700 -1.714 0.000 0.783 178 R N 0.029 120.111 120.500 -0.696 0.000 2.073 178 R HA -0.040 4.359 4.340 0.098 0.000 0.229 178 R C 2.098 178.278 176.300 -0.199 0.000 1.120 178 R CA 0.956 56.850 56.100 -0.344 0.000 0.967 178 R CB -0.332 29.857 30.300 -0.185 0.000 0.862 178 R HN 0.031 nan 8.270 nan 0.000 0.436 179 I N 0.774 121.207 120.570 -0.227 0.000 2.394 179 I HA -0.186 4.043 4.170 0.098 0.000 0.251 179 I C 2.338 178.312 176.117 -0.239 0.000 1.136 179 I CA 0.912 62.087 61.300 -0.207 0.000 1.425 179 I CB -0.914 36.953 38.000 -0.223 0.000 1.079 179 I HN 0.034 nan 8.210 nan 0.000 0.425 180 V N 1.580 121.346 119.914 -0.245 0.000 2.237 180 V HA -0.269 3.910 4.120 0.098 0.000 0.245 180 V C 2.893 179.000 176.094 0.021 0.000 1.046 180 V CA 1.986 64.207 62.300 -0.132 0.000 1.007 180 V CB -1.243 30.563 31.823 -0.028 0.000 0.638 180 V HN 0.445 nan 8.190 nan 0.000 0.445 181 A N -0.222 122.574 122.820 -0.040 0.000 1.883 181 A HA -0.233 4.146 4.320 0.098 0.000 0.217 181 A C 2.192 179.796 177.584 0.034 0.000 1.186 181 A CA 2.412 54.439 52.037 -0.017 0.000 0.624 181 A CB -0.656 18.246 19.000 -0.164 0.000 0.822 181 A HN 0.463 nan 8.150 nan 0.000 0.444 182 L N -0.369 120.842 121.223 -0.020 0.000 1.988 182 L HA -0.045 4.354 4.340 0.098 0.000 0.207 182 L C 2.266 179.136 176.870 0.001 0.000 1.071 182 L CA 1.845 56.701 54.840 0.026 0.000 0.744 182 L CB -0.410 41.700 42.059 0.085 0.000 0.893 182 L HN 0.389 nan 8.230 nan 0.000 0.433 183 L N -0.900 120.281 121.223 -0.070 0.000 2.313 183 L HA 0.040 4.439 4.340 0.098 0.000 0.214 183 L C 2.252 179.032 176.870 -0.150 0.000 1.119 183 L CA 0.805 55.573 54.840 -0.120 0.000 0.809 183 L CB -0.976 40.968 42.059 -0.193 0.000 0.933 183 L HN 0.488 nan 8.230 nan 0.000 0.449 184 G N -1.814 106.917 108.800 -0.116 0.000 2.719 184 G HA2 -0.089 3.929 3.960 0.098 0.000 0.211 184 G HA3 -0.089 3.929 3.960 0.098 0.000 0.211 184 G C 0.975 175.653 174.900 -0.370 0.000 1.140 184 G CA 0.154 45.112 45.100 -0.237 0.000 0.790 184 G HN 0.321 nan 8.290 nan 0.000 0.529 185 Y N -1.262 118.996 120.300 -0.071 0.000 2.476 185 Y HA 0.245 4.854 4.550 0.097 0.000 0.261 185 Y C 1.694 177.576 175.900 -0.031 0.000 1.077 185 Y CA -0.146 57.928 58.100 -0.043 0.000 1.240 185 Y CB 0.882 39.323 38.460 -0.031 0.000 1.317 185 Y HN 0.124 nan 8.280 nan 0.000 0.540 186 D N 0.119 120.579 120.400 0.099 0.000 2.805 186 D HA -0.050 4.649 4.640 0.098 0.000 0.271 186 D C 1.591 177.905 176.300 0.024 0.000 1.166 186 D CA 1.275 55.318 54.000 0.072 0.000 1.004 186 D CB 0.178 41.043 40.800 0.108 0.000 1.136 186 D HN 0.235 nan 8.370 nan 0.000 0.444 187 Q N -0.413 119.387 119.800 0.000 0.000 2.269 187 Q HA 0.194 4.593 4.340 0.098 0.000 0.201 187 Q C 1.084 177.060 176.000 -0.039 0.000 0.946 187 Q CA 0.805 56.594 55.803 -0.023 0.000 0.877 187 Q CB 0.429 29.149 28.738 -0.031 0.000 0.963 187 Q HN 0.487 nan 8.270 nan 0.000 0.472 188 G N 1.270 110.028 108.800 -0.069 0.000 2.160 188 G HA2 -0.317 3.702 3.960 0.098 0.000 0.251 188 G HA3 -0.317 3.702 3.960 0.098 0.000 0.251 188 G C 0.794 175.640 174.900 -0.089 0.000 1.008 188 G CA 0.817 45.855 45.100 -0.104 0.000 0.724 188 G HN 0.477 nan 8.290 nan 0.000 0.514 189 T N -3.184 111.319 114.554 -0.084 0.000 3.081 189 T HA 0.251 4.660 4.350 0.098 0.000 0.255 189 T C 0.856 175.480 174.700 -0.127 0.000 1.113 189 T CA 0.936 63.012 62.100 -0.041 0.000 1.082 189 T CB 0.432 69.295 68.868 -0.009 0.000 0.939 189 T HN 0.309 nan 8.240 nan 0.000 0.506 190 N N 1.879 120.393 118.700 -0.310 0.000 2.432 190 N HA 0.507 5.306 4.740 0.098 0.000 0.292 190 N C -3.029 172.018 175.510 -0.773 0.000 1.193 190 N CA -2.221 50.428 53.050 -0.668 0.000 0.878 190 N CB 1.320 39.490 38.487 -0.527 0.000 1.252 190 N HN 0.022 nan 8.380 nan 0.000 0.520 191 P HA 0.093 nan 4.420 nan 0.000 0.266 191 P C -2.176 174.837 177.300 -0.477 0.000 1.195 191 P CA -0.753 61.887 63.100 -0.767 0.000 0.768 191 P CB 0.146 31.302 31.700 -0.906 0.000 0.838 192 P HA 0.082 nan 4.420 nan 0.000 0.253 192 P C -0.353 176.771 177.300 -0.293 0.000 1.459 192 P CA -0.266 62.644 63.100 -0.318 0.000 0.908 192 P CB -0.219 31.319 31.700 -0.270 0.000 1.470 193 K N 0.323 120.529 120.400 -0.324 0.000 3.689 193 K HA -0.186 4.193 4.320 0.098 0.000 0.276 193 K C -0.154 176.328 176.600 -0.196 0.000 0.932 193 K CA 0.614 56.779 56.287 -0.203 0.000 0.758 193 K CB -1.258 31.207 32.500 -0.058 0.000 1.500 193 K HN 0.445 nan 8.250 nan 0.000 0.448 194 R N -0.130 120.198 120.500 -0.287 0.000 2.778 194 R HA 0.740 5.139 4.340 0.098 0.000 0.277 194 R C -0.067 176.163 176.300 -0.117 0.000 0.977 194 R CA -0.276 55.701 56.100 -0.206 0.000 0.950 194 R CB 1.808 31.942 30.300 -0.277 0.000 1.165 194 R HN 0.620 nan 8.270 nan 0.000 0.474 195 C N -1.903 117.370 119.300 -0.045 0.000 3.056 195 C HA 0.210 4.729 4.460 0.098 0.000 0.336 195 C C 1.535 176.528 174.990 0.005 0.000 1.356 195 C CA -0.758 58.257 59.018 -0.005 0.000 1.216 195 C CB 0.881 28.612 27.740 -0.016 0.000 1.391 195 C HN 0.833 nan 8.230 nan 0.000 0.445 196 T N 1.069 115.632 114.554 0.015 0.000 2.684 196 T HA -0.179 4.230 4.350 0.098 0.000 0.267 196 T C 1.556 176.258 174.700 0.004 0.000 1.036 196 T CA 2.386 64.495 62.100 0.014 0.000 1.148 196 T CB -0.363 68.515 68.868 0.017 0.000 0.863 196 T HN 0.925 nan 8.240 nan 0.000 0.436 197 K N 0.278 120.678 120.400 -0.001 0.000 2.426 197 K HA 0.158 4.537 4.320 0.098 0.000 0.193 197 K C 0.525 177.120 176.600 -0.009 0.000 1.028 197 K CA -0.049 56.236 56.287 -0.004 0.000 1.047 197 K CB -0.349 32.148 32.500 -0.004 0.000 0.821 197 K HN 0.207 nan 8.250 nan 0.000 0.513 198 C N 1.807 121.099 119.300 -0.014 0.000 2.703 198 C HA 0.177 4.696 4.460 0.098 0.000 0.411 198 C C 2.102 177.079 174.990 -0.021 0.000 1.290 198 C CA 0.005 59.010 59.018 -0.022 0.000 2.054 198 C CB 0.704 28.422 27.740 -0.037 0.000 2.732 198 C HN 0.651 nan 8.230 nan 0.000 0.650 199 A N 2.347 125.153 122.820 -0.022 0.000 1.969 199 A HA 0.085 4.464 4.320 0.098 0.000 0.218 199 A C 2.128 179.697 177.584 -0.025 0.000 1.169 199 A CA 1.748 53.773 52.037 -0.021 0.000 0.635 199 A CB -0.601 18.387 19.000 -0.020 0.000 0.810 199 A HN 1.131 nan 8.150 nan 0.000 0.445 200 A N -1.244 121.555 122.820 -0.034 0.000 2.239 200 A HA 0.447 4.826 4.320 0.098 0.000 0.209 200 A C 1.470 179.034 177.584 -0.034 0.000 1.171 200 A CA 1.305 53.318 52.037 -0.040 0.000 0.768 200 A CB -1.268 17.695 19.000 -0.061 0.000 0.790 200 A HN 2.095 nan 8.150 nan 0.000 0.478 201 G N -2.494 106.291 108.800 -0.025 0.000 2.698 201 G HA2 0.465 4.484 3.960 0.098 0.000 0.225 201 G HA3 0.465 4.484 3.960 0.098 0.000 0.225 201 G C 0.525 175.418 174.900 -0.011 0.000 1.345 201 G CA -0.168 44.924 45.100 -0.013 0.000 0.871 201 G HN 2.506 nan 8.290 nan 0.000 0.540 202 G N -1.076 107.731 108.800 0.011 0.000 2.354 202 G HA2 0.485 4.504 3.960 0.098 0.000 0.582 202 G HA3 0.485 4.504 3.960 0.098 0.000 0.582 202 G C -1.123 173.805 174.900 0.046 0.000 1.316 202 G CA 0.431 45.552 45.100 0.035 0.000 0.995 202 G HN 2.340 nan 8.290 nan 0.000 0.573 203 N N -0.598 118.145 118.700 0.073 0.000 2.699 203 N HA 0.381 5.180 4.740 0.098 0.000 0.271 203 N C 0.889 176.453 175.510 0.090 0.000 1.216 203 N CA 0.184 53.276 53.050 0.070 0.000 0.844 203 N CB 1.437 39.964 38.487 0.067 0.000 1.462 203 N HN 0.454 nan 8.380 nan 0.000 0.555 204 S N 1.006 116.752 115.700 0.076 0.000 2.469 204 S HA -0.070 4.459 4.470 0.098 0.000 0.238 204 S C 1.591 176.260 174.600 0.115 0.000 0.998 204 S CA 1.171 59.423 58.200 0.085 0.000 0.957 204 S CB 0.148 63.382 63.200 0.058 0.000 0.764 204 S HN 0.675 nan 8.310 nan 0.000 0.514 205 A N 1.067 123.962 122.820 0.125 0.000 2.147 205 A HA 0.117 4.496 4.320 0.098 0.000 0.211 205 A C 2.139 179.883 177.584 0.268 0.000 1.160 205 A CA 1.208 53.355 52.037 0.183 0.000 0.781 205 A CB -0.283 18.788 19.000 0.119 0.000 0.842 205 A HN 0.575 nan 8.150 nan 0.000 0.475 206 T N -4.516 110.160 114.554 0.204 0.000 3.028 206 T HA 0.161 4.570 4.350 0.098 0.000 0.250 206 T C 1.484 176.295 174.700 0.185 0.000 0.979 206 T CA 0.618 62.847 62.100 0.215 0.000 1.004 206 T CB -0.154 68.779 68.868 0.110 0.000 1.120 206 T HN 0.313 nan 8.240 nan 0.000 0.482 207 E N 2.215 122.486 120.200 0.118 0.000 2.072 207 E HA -0.009 4.400 4.350 0.098 0.000 0.191 207 E C -0.773 175.797 176.600 -0.050 0.000 0.985 207 E CA 1.241 57.678 56.400 0.062 0.000 0.801 207 E CB -0.961 28.840 29.700 0.169 0.000 0.750 207 E HN 0.430 nan 8.360 nan 0.000 0.452 208 P HA -0.194 nan 4.420 nan 0.000 0.217 208 P C 0.723 177.933 177.300 -0.150 0.000 1.151 208 P CA 1.400 64.390 63.100 -0.184 0.000 0.849 208 P CB -0.108 31.385 31.700 -0.345 0.000 0.787 209 Y N -1.429 118.953 120.300 0.137 0.000 2.286 209 Y HA -0.029 4.581 4.550 0.100 0.000 0.293 209 Y C 2.372 178.295 175.900 0.038 0.000 1.124 209 Y CA 0.588 58.788 58.100 0.166 0.000 1.178 209 Y CB -1.258 37.227 38.460 0.041 0.000 1.010 209 Y HN -0.123 nan 8.280 nan 0.000 0.536 210 I N -0.979 119.650 120.570 0.098 0.000 2.163 210 I HA -0.294 3.935 4.170 0.098 0.000 0.243 210 I C 2.173 178.258 176.117 -0.054 0.000 1.085 210 I CA 1.133 62.435 61.300 0.004 0.000 1.347 210 I CB -0.572 37.410 38.000 -0.030 0.000 1.044 210 I HN 0.023 nan 8.210 nan 0.000 0.408 211 V N 0.904 120.702 119.914 -0.193 0.000 2.295 211 V HA -0.310 3.869 4.120 0.098 0.000 0.246 211 V C 2.694 178.668 176.094 -0.199 0.000 1.049 211 V CA 2.075 64.180 62.300 -0.325 0.000 1.024 211 V CB -0.975 30.480 31.823 -0.612 0.000 0.648 211 V HN 0.511 nan 8.190 nan 0.000 0.447 212 A N -0.888 121.851 122.820 -0.134 0.000 1.902 212 A HA -0.307 4.072 4.320 0.098 0.000 0.217 212 A C 2.071 179.633 177.584 -0.036 0.000 1.181 212 A CA 2.323 54.251 52.037 -0.183 0.000 0.623 212 A CB -0.861 17.685 19.000 -0.757 0.000 0.818 212 A HN 0.721 nan 8.150 nan 0.000 0.443 213 H N 0.396 119.447 119.070 -0.031 0.000 2.319 213 H HA -0.097 4.518 4.556 0.098 0.000 0.299 213 H C 1.998 177.341 175.328 0.026 0.000 1.092 213 H CA 2.119 58.191 56.048 0.040 0.000 1.302 213 H CB -0.001 29.750 29.762 -0.019 0.000 1.373 213 H HN 0.427 nan 8.280 nan 0.000 0.497 214 N N -0.269 118.451 118.700 0.033 0.000 2.188 214 N HA -0.136 4.663 4.740 0.098 0.000 0.184 214 N C 1.802 177.220 175.510 -0.154 0.000 1.018 214 N CA 0.966 53.997 53.050 -0.030 0.000 0.858 214 N CB -0.518 37.954 38.487 -0.025 0.000 0.989 214 N HN 0.350 nan 8.380 nan 0.000 0.426 215 F N 1.350 121.078 119.950 -0.369 0.000 2.095 215 F HA -0.127 4.458 4.527 0.097 0.000 0.298 215 F C 2.252 177.824 175.800 -0.379 0.000 1.104 215 F CA 0.746 58.272 58.000 -0.791 0.000 1.232 215 F CB -0.239 38.166 39.000 -0.991 0.000 0.987 215 F HN -0.027 nan 8.300 nan 0.000 0.475 216 L N -0.343 120.888 121.223 0.015 0.000 2.017 216 L HA -0.269 4.130 4.340 0.098 0.000 0.208 216 L C 2.367 179.303 176.870 0.111 0.000 1.073 216 L CA 1.223 56.101 54.840 0.064 0.000 0.745 216 L CB -0.798 41.288 42.059 0.045 0.000 0.894 216 L HN 0.185 nan 8.230 nan 0.000 0.432 217 L N -1.035 120.232 121.223 0.074 0.000 2.012 217 L HA -0.234 4.165 4.340 0.098 0.000 0.210 217 L C 2.745 179.714 176.870 0.165 0.000 1.073 217 L CA 1.279 56.182 54.840 0.105 0.000 0.748 217 L CB -0.602 41.511 42.059 0.091 0.000 0.891 217 L HN 0.213 nan 8.230 nan 0.000 0.431 218 S N -1.357 114.462 115.700 0.197 0.000 2.370 218 S HA -0.276 4.253 4.470 0.098 0.000 0.226 218 S C 1.887 176.738 174.600 0.420 0.000 1.033 218 S CA 1.626 60.024 58.200 0.330 0.000 1.011 218 S CB -0.439 62.980 63.200 0.365 0.000 0.852 218 S HN 0.558 nan 8.310 nan 0.000 0.457 219 H N 1.770 121.065 119.070 0.375 0.000 2.290 219 H HA -0.028 4.586 4.556 0.097 0.000 0.298 219 H C 2.119 177.551 175.328 0.174 0.000 1.087 219 H CA 1.860 58.096 56.048 0.314 0.000 1.291 219 H CB -0.636 29.291 29.762 0.274 0.000 1.369 219 H HN 0.295 nan 8.280 nan 0.000 0.492 220 A N 1.050 123.951 122.820 0.135 0.000 1.908 220 A HA -0.163 4.216 4.320 0.098 0.000 0.218 220 A C 2.659 180.241 177.584 -0.004 0.000 1.181 220 A CA 2.101 54.150 52.037 0.019 0.000 0.627 220 A CB -1.532 17.496 19.000 0.047 0.000 0.818 220 A HN 0.688 nan 8.150 nan 0.000 0.445 221 A N -0.314 122.551 122.820 0.074 0.000 1.902 221 A HA 0.136 4.515 4.320 0.098 0.000 0.217 221 A C 2.505 180.131 177.584 0.070 0.000 1.181 221 A CA 2.227 54.313 52.037 0.081 0.000 0.623 221 A CB -0.989 18.090 19.000 0.133 0.000 0.818 221 A HN 1.104 nan 8.150 nan 0.000 0.443 222 A N -0.773 122.108 122.820 0.102 0.000 1.930 222 A HA 0.065 4.444 4.320 0.098 0.000 0.217 222 A C 2.193 179.788 177.584 0.019 0.000 1.175 222 A CA 1.657 53.747 52.037 0.088 0.000 0.627 222 A CB -0.751 18.347 19.000 0.162 0.000 0.815 222 A HN 0.377 nan 8.150 nan 0.000 0.443 223 V N -0.197 119.637 119.914 -0.134 0.000 2.453 223 V HA -0.174 4.005 4.120 0.098 0.000 0.247 223 V C 3.012 179.060 176.094 -0.075 0.000 1.048 223 V CA 1.626 63.820 62.300 -0.177 0.000 1.049 223 V CB -1.101 30.538 31.823 -0.308 0.000 0.672 223 V HN 0.593 nan 8.190 nan 0.000 0.457 224 A N 0.693 123.480 122.820 -0.055 0.000 1.908 224 A HA -0.273 4.106 4.320 0.098 0.000 0.218 224 A C 2.311 179.879 177.584 -0.026 0.000 1.181 224 A CA 2.278 54.293 52.037 -0.037 0.000 0.627 224 A CB -0.505 18.483 19.000 -0.021 0.000 0.818 224 A HN 0.477 nan 8.150 nan 0.000 0.445 225 R N -1.419 119.090 120.500 0.015 0.000 2.075 225 R HA -0.148 4.251 4.340 0.098 0.000 0.232 225 R C 1.933 178.258 176.300 0.040 0.000 1.126 225 R CA 2.043 58.171 56.100 0.046 0.000 0.963 225 R CB -1.109 29.265 30.300 0.122 0.000 0.858 225 R HN 0.569 nan 8.270 nan 0.000 0.435 226 Y N 0.785 120.994 120.300 -0.152 0.000 2.145 226 Y HA -0.142 4.468 4.550 0.100 0.000 0.286 226 Y C 2.067 177.817 175.900 -0.251 0.000 1.145 226 Y CA 2.102 59.974 58.100 -0.380 0.000 1.148 226 Y CB -0.111 37.827 38.460 -0.870 0.000 0.981 226 Y HN 0.021 nan 8.280 nan 0.000 0.507 227 R N -0.890 119.531 120.500 -0.133 0.000 2.120 227 R HA -0.125 4.274 4.340 0.098 0.000 0.234 227 R C 2.132 178.307 176.300 -0.209 0.000 1.123 227 R CA 1.903 57.903 56.100 -0.167 0.000 0.975 227 R CB -0.509 29.743 30.300 -0.080 0.000 0.866 227 R HN 0.532 nan 8.270 nan 0.000 0.446 228 T N -2.358 112.087 114.554 -0.182 0.000 3.057 228 T HA 0.089 4.498 4.350 0.098 0.000 0.254 228 T C 1.669 176.217 174.700 -0.252 0.000 1.094 228 T CA 0.447 62.441 62.100 -0.178 0.000 1.088 228 T CB 0.362 69.156 68.868 -0.124 0.000 0.934 228 T HN 0.127 nan 8.240 nan 0.000 0.497 229 K N -0.982 119.208 120.400 -0.351 0.000 2.403 229 K HA 0.244 4.623 4.320 0.098 0.000 0.199 229 K C 0.871 176.996 176.600 -0.792 0.000 1.199 229 K CA -0.023 55.917 56.287 -0.578 0.000 0.924 229 K CB 0.552 32.628 32.500 -0.708 0.000 1.137 229 K HN 0.338 nan 8.250 nan 0.000 0.510 230 Y N 0.238 120.246 120.300 -0.487 0.000 2.535 230 Y HA 0.166 4.776 4.550 0.101 0.000 0.264 230 Y C 2.221 177.705 175.900 -0.693 0.000 1.087 230 Y CA -0.192 57.568 58.100 -0.566 0.000 1.285 230 Y CB 0.159 38.250 38.460 -0.614 0.000 1.200 230 Y HN 0.022 nan 8.280 nan 0.000 0.514 231 Q N 1.552 120.876 119.800 -0.794 0.000 2.077 231 Q HA -0.238 4.161 4.340 0.098 0.000 0.206 231 Q C 2.277 178.115 176.000 -0.270 0.000 0.989 231 Q CA 1.906 57.353 55.803 -0.592 0.000 0.853 231 Q CB -0.222 28.257 28.738 -0.431 0.000 0.907 231 Q HN 0.501 nan 8.270 nan 0.000 0.418 232 A N 0.748 123.428 122.820 -0.234 0.000 1.892 232 A HA -0.190 4.189 4.320 0.098 0.000 0.218 232 A C 2.293 179.809 177.584 -0.113 0.000 1.188 232 A CA 2.612 54.559 52.037 -0.150 0.000 0.631 232 A CB -0.957 17.956 19.000 -0.145 0.000 0.822 232 A HN 0.563 nan 8.150 nan 0.000 0.447 233 A N -1.560 121.190 122.820 -0.117 0.000 1.898 233 A HA -0.046 4.333 4.320 0.098 0.000 0.214 233 A C 2.086 179.645 177.584 -0.041 0.000 1.183 233 A CA 1.397 53.393 52.037 -0.068 0.000 0.622 233 A CB -0.342 18.625 19.000 -0.055 0.000 0.824 233 A HN 0.625 nan 8.150 nan 0.000 0.444 234 Q N -1.338 118.434 119.800 -0.047 0.000 2.354 234 Q HA 0.000 4.399 4.340 0.098 0.000 0.203 234 Q C -0.310 175.703 176.000 0.022 0.000 0.933 234 Q CA 0.290 56.102 55.803 0.016 0.000 0.901 234 Q CB 0.311 29.095 28.738 0.077 0.000 1.007 234 Q HN 0.552 nan 8.270 nan 0.000 0.495 235 Q N -0.784 119.006 119.800 -0.017 0.000 2.468 235 Q HA -0.165 4.234 4.340 0.098 0.000 0.289 235 Q C 0.051 176.062 176.000 0.020 0.000 1.299 235 Q CA 1.032 56.830 55.803 -0.009 0.000 0.838 235 Q CB -2.251 26.475 28.738 -0.019 0.000 1.195 235 Q HN 0.472 nan 8.270 nan 0.000 0.456 236 G N -0.147 108.738 108.800 0.143 0.000 2.568 236 G HA2 0.643 4.662 3.960 0.098 0.000 0.293 236 G HA3 0.643 4.662 3.960 0.098 0.000 0.293 236 G C -0.235 174.666 174.900 0.001 0.000 1.347 236 G CA -0.615 44.550 45.100 0.109 0.000 1.039 236 G HN 0.051 nan 8.290 nan 0.000 0.523 237 K N -1.686 118.603 120.400 -0.186 0.000 2.482 237 K HA 0.644 5.023 4.320 0.098 0.000 0.257 237 K C -1.582 174.768 176.600 -0.417 0.000 0.969 237 K CA -0.685 55.429 56.287 -0.287 0.000 0.842 237 K CB 2.973 35.339 32.500 -0.224 0.000 1.359 237 K HN 0.245 nan 8.250 nan 0.000 0.441 238 V N 1.010 120.589 119.914 -0.559 0.000 2.668 238 V HA 0.613 4.792 4.120 0.098 0.000 0.304 238 V C -0.076 175.672 176.094 -0.576 0.000 1.071 238 V CA -0.718 61.285 62.300 -0.494 0.000 0.894 238 V CB 1.688 33.218 31.823 -0.489 0.000 1.008 238 V HN 1.005 nan 8.190 nan 0.000 0.425 239 G N 2.885 111.400 108.800 -0.476 0.000 3.262 239 G HA2 0.909 4.928 3.960 0.098 0.000 0.229 239 G HA3 0.909 4.928 3.960 0.098 0.000 0.229 239 G C -1.357 173.735 174.900 0.319 0.000 1.280 239 G CA -0.664 44.347 45.100 -0.148 0.000 0.951 239 G HN 0.743 nan 8.290 nan 0.000 0.589 240 I N -1.105 119.712 120.570 0.411 0.000 2.918 240 I HA 0.542 4.771 4.170 0.098 0.000 0.301 240 I C -1.436 174.756 176.117 0.125 0.000 1.312 240 I CA -0.928 60.512 61.300 0.234 0.000 1.007 240 I CB 2.355 40.273 38.000 -0.136 0.000 1.281 240 I HN 0.297 nan 8.210 nan 0.000 0.440 241 V N 7.138 127.002 119.914 -0.084 0.000 2.370 241 V HA 0.477 4.656 4.120 0.098 0.000 0.283 241 V C -0.298 175.638 176.094 -0.263 0.000 1.023 241 V CA -0.409 61.739 62.300 -0.253 0.000 0.857 241 V CB 1.243 32.796 31.823 -0.451 0.000 0.985 241 V HN 0.424 nan 8.190 nan 0.000 0.443 242 L N 5.005 126.109 121.223 -0.198 0.000 2.362 242 L HA 0.582 4.981 4.340 0.098 0.000 0.275 242 L C -0.174 176.664 176.870 -0.054 0.000 0.998 242 L CA -0.834 53.884 54.840 -0.203 0.000 0.820 242 L CB 2.068 44.021 42.059 -0.177 0.000 1.270 242 L HN 0.668 nan 8.230 nan 0.000 0.415 243 D N 1.745 122.132 120.400 -0.023 0.000 2.345 243 D HA 0.210 4.909 4.640 0.098 0.000 0.247 243 D C -1.045 175.534 176.300 0.464 0.000 1.108 243 D CA -0.069 54.033 54.000 0.169 0.000 0.894 243 D CB 2.316 43.195 40.800 0.132 0.000 1.203 243 D HN 0.198 nan 8.370 nan 0.000 0.430 244 F N 2.018 122.129 119.950 0.268 0.000 2.831 244 F HA 0.301 4.885 4.527 0.097 0.000 0.346 244 F C -1.562 174.297 175.800 0.098 0.000 1.224 244 F CA -1.328 56.818 58.000 0.244 0.000 1.048 244 F CB 1.028 40.160 39.000 0.221 0.000 1.339 244 F HN 0.193 nan 8.300 nan 0.000 0.514 245 N N 4.757 123.390 118.700 -0.112 0.000 2.430 245 N HA 0.135 4.934 4.740 0.098 0.000 0.292 245 N C -0.722 174.355 175.510 -0.721 0.000 1.051 245 N CA -0.329 52.520 53.050 -0.336 0.000 0.917 245 N CB 1.901 40.283 38.487 -0.176 0.000 1.164 245 N HN 0.752 nan 8.380 nan 0.000 0.484 246 W N 2.976 123.816 121.300 -0.767 0.000 2.190 246 W HA 0.170 4.888 4.660 0.096 0.000 0.330 246 W C -1.105 175.043 176.519 -0.620 0.000 1.299 246 W CA -0.131 56.798 57.345 -0.693 0.000 1.215 246 W CB 0.451 29.642 29.460 -0.449 0.000 1.147 246 W HN 0.451 nan 8.180 nan 0.000 0.563 247 Y N 3.799 123.422 120.300 -1.130 0.000 2.331 247 Y HA 0.156 4.765 4.550 0.099 0.000 0.334 247 Y C -0.270 174.980 175.900 -1.084 0.000 0.960 247 Y CA -0.895 56.712 58.100 -0.820 0.000 1.130 247 Y CB 1.711 39.888 38.460 -0.472 0.000 1.164 247 Y HN 0.366 nan 8.280 nan 0.000 0.458 248 E N 2.317 122.320 120.200 -0.329 0.000 2.171 248 E HA 0.712 5.121 4.350 0.098 0.000 0.271 248 E C -0.923 175.768 176.600 0.152 0.000 0.916 248 E CA -0.738 55.666 56.400 0.007 0.000 0.774 248 E CB 1.330 31.255 29.700 0.375 0.000 1.128 248 E HN 0.686 nan 8.360 nan 0.000 0.403 249 A N 4.316 127.210 122.820 0.124 0.000 2.511 249 A HA 0.079 4.458 4.320 0.098 0.000 0.242 249 A C 0.872 178.533 177.584 0.128 0.000 1.069 249 A CA -0.222 51.876 52.037 0.102 0.000 0.763 249 A CB 0.146 19.189 19.000 0.072 0.000 1.001 249 A HN 0.856 nan 8.150 nan 0.000 0.498 250 L N 2.974 124.234 121.223 0.063 0.000 2.046 250 L HA -0.013 4.386 4.340 0.098 0.000 0.208 250 L C 1.352 178.174 176.870 -0.081 0.000 1.077 250 L CA 2.708 57.512 54.840 -0.059 0.000 0.747 250 L CB -0.528 41.482 42.059 -0.081 0.000 0.896 250 L HN 0.951 nan 8.230 nan 0.000 0.432 251 S N -2.731 112.951 115.700 -0.029 0.000 2.732 251 S HA 0.298 4.827 4.470 0.098 0.000 0.293 251 S C 0.268 174.870 174.600 0.003 0.000 1.159 251 S CA -0.335 57.849 58.200 -0.025 0.000 0.847 251 S CB 0.828 64.009 63.200 -0.031 0.000 1.169 251 S HN 0.118 nan 8.310 nan 0.000 0.501 252 N N 1.138 119.840 118.700 0.004 0.000 2.370 252 N HA 0.148 4.947 4.740 0.098 0.000 0.198 252 N C 0.352 175.871 175.510 0.016 0.000 1.156 252 N CA 0.241 53.301 53.050 0.017 0.000 0.839 252 N CB -0.209 38.287 38.487 0.015 0.000 0.989 252 N HN 0.711 nan 8.380 nan 0.000 0.468 253 S N -1.975 113.730 115.700 0.010 0.000 2.579 253 S HA 0.069 4.598 4.470 0.098 0.000 0.275 253 S C 1.427 176.036 174.600 0.015 0.000 1.345 253 S CA -0.271 57.935 58.200 0.009 0.000 1.031 253 S CB 0.893 64.094 63.200 0.003 0.000 0.892 253 S HN 0.181 nan 8.310 nan 0.000 0.529 254 T N 1.526 116.089 114.554 0.015 0.000 2.635 254 T HA -0.211 4.198 4.350 0.098 0.000 0.267 254 T C 1.644 176.353 174.700 0.015 0.000 1.040 254 T CA 1.993 64.103 62.100 0.017 0.000 1.156 254 T CB -0.759 68.118 68.868 0.015 0.000 0.863 254 T HN 0.894 nan 8.240 nan 0.000 0.430 255 E N 0.683 120.890 120.200 0.010 0.000 2.065 255 E HA -0.248 4.161 4.350 0.098 0.000 0.201 255 E C 1.758 178.363 176.600 0.007 0.000 1.016 255 E CA 1.812 58.216 56.400 0.007 0.000 0.818 255 E CB -0.084 29.618 29.700 0.003 0.000 0.749 255 E HN 0.370 nan 8.360 nan 0.000 0.453 256 D N -0.295 120.110 120.400 0.008 0.000 2.149 256 D HA -0.116 4.583 4.640 0.098 0.000 0.201 256 D C 2.082 178.393 176.300 0.017 0.000 0.972 256 D CA 0.640 54.645 54.000 0.010 0.000 0.835 256 D CB -0.206 40.598 40.800 0.007 0.000 0.966 256 D HN 0.196 nan 8.370 nan 0.000 0.476 257 Q N 0.511 120.326 119.800 0.025 0.000 2.084 257 Q HA -0.082 4.317 4.340 0.098 0.000 0.202 257 Q C 2.213 178.230 176.000 0.029 0.000 0.978 257 Q CA 1.256 57.081 55.803 0.036 0.000 0.844 257 Q CB -0.453 28.312 28.738 0.045 0.000 0.898 257 Q HN 0.251 nan 8.270 nan 0.000 0.426 258 A N 1.140 123.974 122.820 0.023 0.000 1.908 258 A HA -0.140 4.239 4.320 0.098 0.000 0.218 258 A C 2.342 179.928 177.584 0.003 0.000 1.181 258 A CA 2.052 54.100 52.037 0.018 0.000 0.627 258 A CB -0.719 18.291 19.000 0.017 0.000 0.818 258 A HN 0.384 nan 8.150 nan 0.000 0.445 259 A N -0.006 122.811 122.820 -0.005 0.000 1.851 259 A HA 0.108 4.487 4.320 0.098 0.000 0.216 259 A C 2.577 180.127 177.584 -0.056 0.000 1.195 259 A CA 2.505 54.529 52.037 -0.022 0.000 0.622 259 A CB -1.347 17.646 19.000 -0.011 0.000 0.831 259 A HN 1.249 nan 8.150 nan 0.000 0.444 260 A N -1.164 121.628 122.820 -0.047 0.000 1.958 260 A HA -0.303 4.076 4.320 0.098 0.000 0.221 260 A C 2.155 179.659 177.584 -0.132 0.000 1.178 260 A CA 2.535 54.515 52.037 -0.094 0.000 0.642 260 A CB -0.556 18.402 19.000 -0.069 0.000 0.816 260 A HN 0.599 nan 8.150 nan 0.000 0.453 261 Q N -0.511 119.254 119.800 -0.058 0.000 2.137 261 Q HA -0.020 4.379 4.340 0.098 0.000 0.198 261 Q C 2.181 178.160 176.000 -0.035 0.000 0.960 261 Q CA 1.464 57.257 55.803 -0.017 0.000 0.847 261 Q CB -0.248 28.522 28.738 0.052 0.000 0.915 261 Q HN 0.655 nan 8.270 nan 0.000 0.448 262 R N -0.434 120.038 120.500 -0.048 0.000 2.081 262 R HA -0.100 4.299 4.340 0.098 0.000 0.235 262 R C 2.176 178.355 176.300 -0.200 0.000 1.131 262 R CA 1.175 57.255 56.100 -0.033 0.000 0.960 262 R CB -0.518 29.774 30.300 -0.014 0.000 0.856 262 R HN 0.357 nan 8.270 nan 0.000 0.436 263 A N 1.401 124.003 122.820 -0.363 0.000 1.873 263 A HA -0.232 4.147 4.320 0.098 0.000 0.218 263 A C 2.135 179.353 177.584 -0.611 0.000 1.193 263 A CA 1.562 53.138 52.037 -0.768 0.000 0.629 263 A CB -0.528 17.894 19.000 -0.963 0.000 0.826 263 A HN 0.274 nan 8.150 nan 0.000 0.447 264 R N -0.511 119.830 120.500 -0.265 0.000 2.096 264 R HA -0.164 4.235 4.340 0.098 0.000 0.240 264 R C 1.796 178.132 176.300 0.060 0.000 1.139 264 R CA 1.674 57.790 56.100 0.027 0.000 0.952 264 R CB -0.539 29.718 30.300 -0.072 0.000 0.854 264 R HN 0.533 nan 8.270 nan 0.000 0.436 265 D N -0.213 120.184 120.400 -0.006 0.000 2.117 265 D HA -0.122 4.577 4.640 0.098 0.000 0.198 265 D C 1.712 177.934 176.300 -0.129 0.000 0.982 265 D CA 1.170 55.168 54.000 -0.003 0.000 0.828 265 D CB -0.139 40.639 40.800 -0.037 0.000 0.967 265 D HN 0.126 nan 8.370 nan 0.000 0.464 266 F N -0.197 119.483 119.950 -0.449 0.000 2.325 266 F HA -0.046 4.539 4.527 0.097 0.000 0.299 266 F C 2.332 178.009 175.800 -0.205 0.000 1.090 266 F CA 0.812 58.434 58.000 -0.629 0.000 1.392 266 F CB -0.082 37.914 39.000 -1.673 0.000 1.053 266 F HN 0.073 nan 8.300 nan 0.000 0.521 267 H N -1.128 117.910 119.070 -0.054 0.000 2.273 267 H HA -0.013 4.601 4.556 0.097 0.000 0.311 267 H C 1.960 177.538 175.328 0.417 0.000 1.057 267 H CA 1.824 58.095 56.048 0.372 0.000 1.360 267 H CB -0.011 30.076 29.762 0.542 0.000 1.414 267 H HN 0.093 nan 8.280 nan 0.000 0.516 268 I N -0.038 120.798 120.570 0.443 0.000 3.172 268 I HA 0.213 4.442 4.170 0.098 0.000 0.278 268 I C 2.334 178.571 176.117 0.199 0.000 1.174 268 I CA 1.102 62.524 61.300 0.204 0.000 1.445 268 I CB -0.383 37.385 38.000 -0.386 0.000 1.175 268 I HN 0.395 nan 8.210 nan 0.000 0.447 269 G N 0.307 109.243 108.800 0.228 0.000 2.469 269 G HA2 -0.334 3.685 3.960 0.098 0.000 0.220 269 G HA3 -0.334 3.685 3.960 0.098 0.000 0.220 269 G C 1.482 176.535 174.900 0.256 0.000 1.136 269 G CA 0.864 46.113 45.100 0.248 0.000 0.759 269 G HN 0.515 nan 8.290 nan 0.000 0.562 270 W N 0.836 122.158 121.300 0.035 0.000 2.276 270 W HA -0.197 4.523 4.660 0.099 0.000 0.307 270 W C 1.833 178.222 176.519 -0.217 0.000 1.240 270 W CA 1.489 58.791 57.345 -0.071 0.000 1.249 270 W CB -0.522 28.876 29.460 -0.102 0.000 1.140 270 W HN 0.413 nan 8.180 nan 0.000 0.519 271 Y N -2.581 117.801 120.300 0.138 0.000 2.535 271 Y HA 0.151 4.762 4.550 0.101 0.000 0.264 271 Y C 2.369 178.182 175.900 -0.146 0.000 1.087 271 Y CA 0.290 58.340 58.100 -0.083 0.000 1.285 271 Y CB -0.825 37.509 38.460 -0.209 0.000 1.200 271 Y HN -0.269 nan 8.280 nan 0.000 0.514 272 L N -0.090 121.118 121.223 -0.025 0.000 2.109 272 L HA -0.165 4.234 4.340 0.098 0.000 0.207 272 L C 1.737 178.480 176.870 -0.211 0.000 1.086 272 L CA 1.325 55.993 54.840 -0.287 0.000 0.760 272 L CB -0.252 41.375 42.059 -0.720 0.000 0.910 272 L HN 0.283 nan 8.230 nan 0.000 0.437 273 D N -0.124 120.260 120.400 -0.026 0.000 2.117 273 D HA -0.135 4.564 4.640 0.098 0.000 0.197 273 D C -0.570 175.578 176.300 -0.253 0.000 0.987 273 D CA 1.394 55.366 54.000 -0.047 0.000 0.829 273 D CB -0.922 39.860 40.800 -0.030 0.000 0.961 273 D HN 0.268 nan 8.370 nan 0.000 0.460 274 P HA -0.062 nan 4.420 nan 0.000 0.215 274 P C 1.840 178.953 177.300 -0.313 0.000 1.157 274 P CA 0.740 63.609 63.100 -0.385 0.000 0.863 274 P CB -0.030 31.396 31.700 -0.456 0.000 0.787 275 L N -1.458 119.628 121.223 -0.227 0.000 2.141 275 L HA -0.112 4.287 4.340 0.098 0.000 0.209 275 L C 2.064 178.852 176.870 -0.138 0.000 1.094 275 L CA 1.107 55.839 54.840 -0.179 0.000 0.763 275 L CB -0.537 41.420 42.059 -0.169 0.000 0.908 275 L HN -0.031 nan 8.230 nan 0.000 0.437 276 I N -0.960 119.535 120.570 -0.125 0.000 2.927 276 I HA -0.028 4.201 4.170 0.098 0.000 0.268 276 I C 1.327 177.422 176.117 -0.037 0.000 1.153 276 I CA 0.926 62.199 61.300 -0.045 0.000 1.459 276 I CB -0.632 37.401 38.000 0.055 0.000 1.149 276 I HN 0.303 nan 8.210 nan 0.000 0.443 277 N N 0.497 119.136 118.700 -0.101 0.000 2.181 277 N HA 0.130 4.929 4.740 0.098 0.000 0.207 277 N C 1.244 176.683 175.510 -0.118 0.000 1.182 277 N CA 0.859 53.844 53.050 -0.108 0.000 0.893 277 N CB 1.256 39.629 38.487 -0.191 0.000 1.032 277 N HN 0.341 nan 8.380 nan 0.000 0.513 278 G N 1.746 110.421 108.800 -0.208 0.000 2.198 278 G HA2 -0.262 3.757 3.960 0.098 0.000 0.257 278 G HA3 -0.262 3.757 3.960 0.098 0.000 0.257 278 G C -0.361 174.471 174.900 -0.113 0.000 1.042 278 G CA 1.018 45.997 45.100 -0.202 0.000 0.791 278 G HN 0.774 nan 8.290 nan 0.000 0.502 279 H N -3.975 115.011 119.070 -0.139 0.000 3.060 279 H HA 0.610 5.225 4.556 0.099 0.000 0.330 279 H C -0.570 174.766 175.328 0.013 0.000 1.305 279 H CA -1.609 54.418 56.048 -0.035 0.000 1.209 279 H CB 0.147 29.936 29.762 0.044 0.000 1.913 279 H HN 0.086 nan 8.280 nan 0.000 0.534 280 Y N 1.041 121.532 120.300 0.318 0.000 2.426 280 Y HA 0.248 4.857 4.550 0.097 0.000 0.344 280 Y C -1.905 174.123 175.900 0.214 0.000 1.256 280 Y CA -1.741 56.486 58.100 0.213 0.000 1.451 280 Y CB 0.077 38.648 38.460 0.187 0.000 1.342 280 Y HN 0.560 nan 8.280 nan 0.000 0.600 281 P HA -0.063 nan 4.420 nan 0.000 0.266 281 P C 0.165 177.527 177.300 0.103 0.000 1.193 281 P CA 0.130 63.319 63.100 0.150 0.000 0.770 281 P CB 0.714 32.416 31.700 0.004 0.000 0.836 282 Q N 2.955 122.814 119.800 0.098 0.000 2.061 282 Q HA -0.179 4.220 4.340 0.098 0.000 0.204 282 Q C 1.623 177.616 176.000 -0.011 0.000 0.984 282 Q CA 1.775 57.603 55.803 0.041 0.000 0.846 282 Q CB -1.165 27.591 28.738 0.030 0.000 0.902 282 Q HN 0.386 nan 8.270 nan 0.000 0.421 283 I N -0.177 120.377 120.570 -0.027 0.000 2.194 283 I HA -0.278 3.951 4.170 0.098 0.000 0.246 283 I C 1.939 177.996 176.117 -0.100 0.000 1.093 283 I CA 1.667 62.948 61.300 -0.032 0.000 1.355 283 I CB -0.310 37.693 38.000 0.006 0.000 1.046 283 I HN 0.346 nan 8.210 nan 0.000 0.413 284 M N -0.824 118.596 119.600 -0.300 0.000 2.159 284 M HA -0.248 4.291 4.480 0.098 0.000 0.263 284 M C 2.221 178.376 176.300 -0.242 0.000 1.063 284 M CA 1.698 56.718 55.300 -0.467 0.000 1.110 284 M CB -0.496 31.662 32.600 -0.736 0.000 1.374 284 M HN 0.302 nan 8.290 nan 0.000 0.411 285 Q N 0.269 119.989 119.800 -0.134 0.000 2.084 285 Q HA -0.187 4.212 4.340 0.098 0.000 0.202 285 Q C 1.546 177.504 176.000 -0.070 0.000 0.978 285 Q CA 1.248 57.002 55.803 -0.081 0.000 0.844 285 Q CB -0.181 28.554 28.738 -0.006 0.000 0.898 285 Q HN 0.483 nan 8.270 nan 0.000 0.426 286 D N 0.447 120.819 120.400 -0.046 0.000 2.097 286 D HA -0.091 4.608 4.640 0.098 0.000 0.197 286 D C 1.909 178.197 176.300 -0.019 0.000 0.984 286 D CA 1.026 55.011 54.000 -0.024 0.000 0.826 286 D CB 0.004 40.800 40.800 -0.006 0.000 0.973 286 D HN 0.195 nan 8.370 nan 0.000 0.460 287 L N -0.135 121.088 121.223 0.000 0.000 2.168 287 L HA -0.001 4.398 4.340 0.098 0.000 0.203 287 L C 2.299 179.166 176.870 -0.006 0.000 1.078 287 L CA 0.366 55.228 54.840 0.036 0.000 0.780 287 L CB -0.060 42.089 42.059 0.149 0.000 0.939 287 L HN -0.103 nan 8.230 nan 0.000 0.451 288 V N -0.931 118.940 119.914 -0.072 0.000 2.951 288 V HA -0.064 4.115 4.120 0.098 0.000 0.255 288 V C 1.262 177.234 176.094 -0.203 0.000 1.088 288 V CA 0.536 62.719 62.300 -0.195 0.000 1.109 288 V CB -0.525 31.014 31.823 -0.473 0.000 0.724 288 V HN 0.422 nan 8.190 nan 0.000 0.471 289 K N -0.326 119.979 120.400 -0.158 0.000 1.931 289 K HA -0.329 4.050 4.320 0.098 0.000 0.126 289 K C 0.764 177.276 176.600 -0.148 0.000 1.372 289 K CA 1.716 57.930 56.287 -0.122 0.000 0.483 289 K CB -1.296 31.155 32.500 -0.080 0.000 0.562 289 K HN 0.250 nan 8.250 nan 0.000 0.923 290 D N 0.908 121.241 120.400 -0.111 0.000 2.392 290 D HA -0.014 4.685 4.640 0.098 0.000 0.228 290 D C 1.441 177.663 176.300 -0.130 0.000 1.003 290 D CA 0.737 54.673 54.000 -0.106 0.000 0.917 290 D CB -0.028 40.730 40.800 -0.070 0.000 0.890 290 D HN 0.212 nan 8.370 nan 0.000 0.532 291 R N -0.436 119.961 120.500 -0.171 0.000 2.299 291 R HA 0.100 4.499 4.340 0.098 0.000 0.197 291 R C 0.131 176.238 176.300 -0.321 0.000 0.971 291 R CA -0.145 55.842 56.100 -0.189 0.000 1.030 291 R CB 0.323 30.523 30.300 -0.166 0.000 0.932 291 R HN 0.030 nan 8.270 nan 0.000 0.477 292 L N 1.899 122.894 121.223 -0.380 0.000 2.265 292 L HA 0.399 4.798 4.340 0.098 0.000 0.289 292 L C -2.503 174.177 176.870 -0.317 0.000 1.033 292 L CA -2.505 52.061 54.840 -0.457 0.000 0.814 292 L CB 1.115 42.850 42.059 -0.540 0.000 1.203 292 L HN -0.215 nan 8.230 nan 0.000 0.423 293 P HA 0.141 nan 4.420 nan 0.000 0.267 293 P C -1.271 175.834 177.300 -0.325 0.000 1.200 293 P CA -0.138 62.682 63.100 -0.467 0.000 0.772 293 P CB 0.447 31.543 31.700 -1.008 0.000 0.855 294 K N 1.800 122.066 120.400 -0.224 0.000 2.156 294 K HA 0.435 4.814 4.320 0.098 0.000 0.271 294 K C -0.558 176.037 176.600 -0.008 0.000 0.995 294 K CA -0.199 56.066 56.287 -0.037 0.000 0.890 294 K CB 0.145 32.653 32.500 0.013 0.000 1.073 294 K HN 0.248 nan 8.250 nan 0.000 0.454 295 F N 1.415 121.516 119.950 0.253 0.000 2.427 295 F HA 0.128 4.713 4.527 0.097 0.000 0.352 295 F C 1.277 177.141 175.800 0.106 0.000 1.100 295 F CA -0.454 57.661 58.000 0.191 0.000 1.191 295 F CB 0.636 39.681 39.000 0.074 0.000 1.128 295 F HN 0.488 nan 8.300 nan 0.000 0.533 296 T N 1.411 116.130 114.554 0.275 0.000 2.856 296 T HA 0.149 4.558 4.350 0.098 0.000 0.306 296 T C -1.840 172.950 174.700 0.149 0.000 1.062 296 T CA -1.469 60.730 62.100 0.165 0.000 1.083 296 T CB 1.139 70.079 68.868 0.122 0.000 0.984 296 T HN 0.311 nan 8.240 nan 0.000 0.542 297 P HA -0.096 nan 4.420 nan 0.000 0.216 297 P C 1.361 178.687 177.300 0.043 0.000 1.153 297 P CA 1.158 64.296 63.100 0.063 0.000 0.858 297 P CB 0.068 31.794 31.700 0.044 0.000 0.789 298 E N -0.629 119.599 120.200 0.047 0.000 2.051 298 E HA -0.202 4.207 4.350 0.098 0.000 0.192 298 E C 2.241 178.857 176.600 0.027 0.000 0.991 298 E CA 1.267 57.686 56.400 0.031 0.000 0.799 298 E CB -0.586 29.136 29.700 0.037 0.000 0.748 298 E HN 0.336 nan 8.360 nan 0.000 0.449 299 Q N -0.278 119.564 119.800 0.070 0.000 2.084 299 Q HA -0.166 4.233 4.340 0.098 0.000 0.202 299 Q C 2.227 178.190 176.000 -0.063 0.000 0.978 299 Q CA 1.432 57.281 55.803 0.077 0.000 0.844 299 Q CB -0.221 28.663 28.738 0.244 0.000 0.898 299 Q HN 0.307 nan 8.270 nan 0.000 0.426 300 A N 1.110 123.886 122.820 -0.073 0.000 1.877 300 A HA -0.235 4.144 4.320 0.098 0.000 0.216 300 A C 2.047 179.524 177.584 -0.179 0.000 1.186 300 A CA 1.754 53.641 52.037 -0.250 0.000 0.620 300 A CB -0.476 18.462 19.000 -0.103 0.000 0.822 300 A HN 0.147 nan 8.150 nan 0.000 0.443 301 R N -0.548 119.903 120.500 -0.083 0.000 2.120 301 R HA -0.056 4.343 4.340 0.098 0.000 0.234 301 R C 1.761 178.018 176.300 -0.072 0.000 1.123 301 R CA 1.536 57.598 56.100 -0.063 0.000 0.975 301 R CB -0.827 29.455 30.300 -0.030 0.000 0.866 301 R HN 0.442 nan 8.270 nan 0.000 0.446 302 L N -0.704 120.475 121.223 -0.074 0.000 2.179 302 L HA 0.022 4.421 4.340 0.098 0.000 0.208 302 L C 1.814 178.633 176.870 -0.085 0.000 1.096 302 L CA 1.148 55.951 54.840 -0.061 0.000 0.779 302 L CB -0.047 41.993 42.059 -0.032 0.000 0.922 302 L HN 0.029 nan 8.230 nan 0.000 0.443 303 V N -0.755 119.061 119.914 -0.164 0.000 2.346 303 V HA -0.134 4.045 4.120 0.098 0.000 0.244 303 V C 1.368 177.364 176.094 -0.163 0.000 1.037 303 V CA 0.755 62.935 62.300 -0.200 0.000 1.029 303 V CB -0.538 30.998 31.823 -0.479 0.000 0.663 303 V HN 0.325 nan 8.190 nan 0.000 0.454 304 K N 0.457 120.743 120.400 -0.190 0.000 2.489 304 K HA 0.198 4.577 4.320 0.098 0.000 0.278 304 K C 1.130 177.682 176.600 -0.079 0.000 1.000 304 K CA 0.875 57.080 56.287 -0.137 0.000 1.012 304 K CB 0.257 32.685 32.500 -0.120 0.000 0.903 304 K HN 0.481 nan 8.250 nan 0.000 0.485 305 G N 2.184 110.947 108.800 -0.061 0.000 2.189 305 G HA2 -0.334 3.685 3.960 0.098 0.000 0.267 305 G HA3 -0.334 3.685 3.960 0.098 0.000 0.267 305 G C 0.500 175.384 174.900 -0.027 0.000 0.975 305 G CA 0.848 45.925 45.100 -0.039 0.000 0.644 305 G HN 0.803 nan 8.290 nan 0.000 0.537 306 S N -0.976 114.722 115.700 -0.004 0.000 2.671 306 S HA 0.672 5.201 4.470 0.098 0.000 0.220 306 S C 0.810 175.492 174.600 0.138 0.000 0.951 306 S CA 0.962 59.184 58.200 0.036 0.000 0.932 306 S CB 0.574 63.808 63.200 0.057 0.000 0.777 306 S HN 1.856 nan 8.310 nan 0.000 0.508 307 A N 0.867 123.727 122.820 0.068 0.000 2.311 307 A HA 0.572 4.951 4.320 0.098 0.000 0.306 307 A C 0.322 177.837 177.584 -0.114 0.000 1.189 307 A CA -0.700 51.350 52.037 0.022 0.000 0.791 307 A CB 0.882 19.884 19.000 0.003 0.000 1.172 307 A HN 0.150 nan 8.150 nan 0.000 0.481 308 D N 0.696 120.921 120.400 -0.292 0.000 2.219 308 D HA 0.009 4.708 4.640 0.098 0.000 0.205 308 D C -0.089 176.059 176.300 -0.254 0.000 0.970 308 D CA 2.247 56.039 54.000 -0.346 0.000 0.851 308 D CB -0.075 40.408 40.800 -0.527 0.000 0.943 308 D HN 0.679 nan 8.370 nan 0.000 0.488 309 Y N -1.880 118.441 120.300 0.035 0.000 2.624 309 Y HA 0.482 5.090 4.550 0.098 0.000 0.334 309 Y C -1.102 174.863 175.900 0.108 0.000 1.155 309 Y CA -1.684 56.461 58.100 0.074 0.000 1.046 309 Y CB 0.756 39.275 38.460 0.098 0.000 1.316 309 Y HN -0.364 nan 8.280 nan 0.000 0.457 310 I N 2.434 123.208 120.570 0.340 0.000 2.330 310 I HA 0.474 4.703 4.170 0.098 0.000 0.289 310 I C 0.596 176.858 176.117 0.240 0.000 1.001 310 I CA -0.629 60.808 61.300 0.227 0.000 1.193 310 I CB 1.032 39.084 38.000 0.086 0.000 1.345 310 I HN 0.938 nan 8.210 nan 0.000 0.461 311 G N 7.390 116.326 108.800 0.228 0.000 2.355 311 G HA2 0.505 4.524 3.960 0.098 0.000 0.276 311 G HA3 0.505 4.524 3.960 0.098 0.000 0.276 311 G C -0.283 174.607 174.900 -0.016 0.000 1.198 311 G CA -0.286 44.834 45.100 0.034 0.000 0.876 311 G HN 0.385 nan 8.290 nan 0.000 0.478 312 I N 2.389 122.971 120.570 0.021 0.000 2.362 312 I HA 0.219 4.448 4.170 0.098 0.000 0.289 312 I C -0.657 175.470 176.117 0.018 0.000 0.994 312 I CA -1.451 59.894 61.300 0.074 0.000 1.158 312 I CB 1.528 39.642 38.000 0.191 0.000 1.315 312 I HN 0.286 nan 8.210 nan 0.000 0.451 313 N N 5.848 124.553 118.700 0.008 0.000 2.437 313 N HA 0.174 4.973 4.740 0.098 0.000 0.243 313 N C -0.212 175.322 175.510 0.039 0.000 1.041 313 N CA -0.151 52.877 53.050 -0.038 0.000 0.940 313 N CB 1.033 39.508 38.487 -0.021 0.000 1.133 313 N HN 0.416 nan 8.380 nan 0.000 0.506 314 Q N 2.239 121.993 119.800 -0.076 0.000 2.322 314 Q HA 0.290 4.689 4.340 0.098 0.000 0.265 314 Q C -0.653 175.297 176.000 -0.083 0.000 0.985 314 Q CA -0.309 55.511 55.803 0.029 0.000 0.849 314 Q CB 1.184 29.982 28.738 0.100 0.000 1.274 314 Q HN 0.629 nan 8.270 nan 0.000 0.449 315 Y N 0.537 120.988 120.300 0.252 0.000 2.820 315 Y HA 0.194 4.800 4.550 0.095 0.000 0.261 315 Y C 0.941 177.060 175.900 0.364 0.000 1.123 315 Y CA 0.081 58.384 58.100 0.339 0.000 1.217 315 Y CB 1.475 40.218 38.460 0.472 0.000 1.432 315 Y HN 0.514 nan 8.280 nan 0.000 0.461 316 T N -0.565 114.244 114.554 0.425 0.000 2.696 316 T HA 0.844 5.253 4.350 0.098 0.000 0.291 316 T C -1.868 172.856 174.700 0.040 0.000 1.095 316 T CA -0.108 62.165 62.100 0.288 0.000 1.026 316 T CB 1.446 70.558 68.868 0.408 0.000 1.390 316 T HN 0.158 nan 8.240 nan 0.000 0.513 317 A N 0.698 123.479 122.820 -0.065 0.000 2.594 317 A HA 0.811 5.190 4.320 0.098 0.000 0.295 317 A C -1.159 176.261 177.584 -0.272 0.000 1.071 317 A CA -0.523 51.374 52.037 -0.233 0.000 0.685 317 A CB 1.768 20.537 19.000 -0.386 0.000 1.285 317 A HN 0.716 nan 8.150 nan 0.000 0.405 318 S N -0.434 115.082 115.700 -0.306 0.000 2.546 318 S HA 0.660 5.189 4.470 0.098 0.000 0.274 318 S C -1.625 172.843 174.600 -0.220 0.000 1.121 318 S CA -0.342 57.721 58.200 -0.229 0.000 0.887 318 S CB 0.857 64.110 63.200 0.088 0.000 1.094 318 S HN 0.480 nan 8.310 nan 0.000 0.474 319 Y N 1.804 122.035 120.300 -0.115 0.000 2.309 319 Y HA 0.517 5.127 4.550 0.100 0.000 0.327 319 Y C 0.472 176.314 175.900 -0.097 0.000 1.172 319 Y CA -0.493 57.557 58.100 -0.082 0.000 1.280 319 Y CB 0.572 38.967 38.460 -0.108 0.000 1.234 319 Y HN 0.326 nan 8.280 nan 0.000 0.512 320 M N 3.304 122.991 119.600 0.144 0.000 2.393 320 M HA 0.348 4.887 4.480 0.098 0.000 0.316 320 M C -0.718 175.603 176.300 0.035 0.000 1.087 320 M CA -0.948 54.393 55.300 0.069 0.000 0.937 320 M CB 2.047 34.676 32.600 0.049 0.000 1.668 320 M HN 0.579 nan 8.290 nan 0.000 0.438 321 K N 0.638 121.044 120.400 0.011 0.000 2.270 321 K HA 0.752 5.131 4.320 0.098 0.000 0.255 321 K C 0.013 176.613 176.600 0.000 0.000 0.936 321 K CA -0.393 55.894 56.287 0.000 0.000 0.809 321 K CB 2.146 34.640 32.500 -0.010 0.000 1.131 321 K HN 0.875 nan 8.250 nan 0.000 0.427 322 G N 1.311 110.110 108.800 -0.001 0.000 2.606 322 G HA2 0.477 4.496 3.960 0.098 0.000 0.262 322 G HA3 0.477 4.496 3.960 0.098 0.000 0.262 322 G C -1.157 173.740 174.900 -0.004 0.000 1.394 322 G CA -0.261 44.837 45.100 -0.003 0.000 1.044 322 G HN 0.677 nan 8.290 nan 0.000 0.553 323 Q N -1.686 118.112 119.800 -0.004 0.000 2.920 323 Q HA 0.069 4.468 4.340 0.098 0.000 0.255 323 Q C -1.645 174.352 176.000 -0.004 0.000 0.976 323 Q CA -0.901 54.899 55.803 -0.005 0.000 0.862 323 Q CB 0.384 29.118 28.738 -0.008 0.000 1.952 323 Q HN 0.371 nan 8.270 nan 0.000 0.489 324 Q N 1.868 121.666 119.800 -0.004 0.000 2.263 324 Q HA 0.198 4.596 4.340 0.098 0.000 0.289 324 Q C -0.328 175.669 176.000 -0.005 0.000 1.061 324 Q CA 0.462 56.263 55.803 -0.003 0.000 0.927 324 Q CB 0.408 29.145 28.738 -0.002 0.000 1.154 324 Q HN 0.557 nan 8.270 nan 0.000 0.378 325 L N 4.608 125.829 121.223 -0.003 0.000 2.513 325 L HA 0.015 4.414 4.340 0.098 0.000 0.272 325 L C 0.394 177.260 176.870 -0.006 0.000 1.187 325 L CA 0.367 55.204 54.840 -0.005 0.000 0.895 325 L CB 0.138 42.197 42.059 0.001 0.000 1.147 325 L HN 0.380 nan 8.230 nan 0.000 0.483 326 M N 2.862 122.456 119.600 -0.009 0.000 2.508 326 M HA 0.278 4.817 4.480 0.098 0.000 0.327 326 M C -0.324 175.970 176.300 -0.009 0.000 1.160 326 M CA -0.914 54.380 55.300 -0.009 0.000 0.980 326 M CB 1.467 34.060 32.600 -0.012 0.000 1.693 326 M HN 0.401 nan 8.290 nan 0.000 0.452 327 Q N 2.269 122.065 119.800 -0.008 0.000 2.286 327 Q HA 0.187 4.586 4.340 0.098 0.000 0.267 327 Q C -1.380 174.614 176.000 -0.009 0.000 1.028 327 Q CA 0.857 56.655 55.803 -0.008 0.000 0.901 327 Q CB 0.635 29.369 28.738 -0.007 0.000 1.183 327 Q HN 0.577 nan 8.270 nan 0.000 0.392 328 Q N 2.052 121.846 119.800 -0.010 0.000 2.389 328 Q HA 0.414 4.813 4.340 0.098 0.000 0.277 328 Q C -0.999 174.996 176.000 -0.009 0.000 1.082 328 Q CA -0.926 54.870 55.803 -0.012 0.000 0.810 328 Q CB 2.200 30.928 28.738 -0.017 0.000 1.374 328 Q HN 0.551 nan 8.270 nan 0.000 0.422 329 T N 3.657 118.206 114.554 -0.008 0.000 2.817 329 T HA 0.182 4.591 4.350 0.098 0.000 0.295 329 T C -2.255 172.445 174.700 -0.001 0.000 0.958 329 T CA -0.815 61.283 62.100 -0.004 0.000 1.157 329 T CB -0.034 68.832 68.868 -0.004 0.000 0.898 329 T HN 0.238 nan 8.240 nan 0.000 0.536 330 P HA 0.166 nan 4.420 nan 0.000 0.268 330 P C 0.766 178.080 177.300 0.023 0.000 1.204 330 P CA -0.162 62.949 63.100 0.018 0.000 0.768 330 P CB 0.631 32.346 31.700 0.025 0.000 0.842 331 T N -1.758 112.811 114.554 0.025 0.000 3.048 331 T HA 0.272 4.681 4.350 0.098 0.000 0.254 331 T C 0.319 175.041 174.700 0.037 0.000 0.942 331 T CA 0.335 62.448 62.100 0.021 0.000 0.931 331 T CB 0.011 68.878 68.868 -0.002 0.000 1.220 331 T HN 0.519 nan 8.240 nan 0.000 0.503 332 S N -0.423 115.304 115.700 0.045 0.000 2.556 332 S HA 0.392 4.921 4.470 0.098 0.000 0.280 332 S C 0.077 174.728 174.600 0.085 0.000 1.141 332 S CA -0.403 57.830 58.200 0.056 0.000 0.883 332 S CB 0.934 64.128 63.200 -0.011 0.000 1.103 332 S HN 0.312 nan 8.310 nan 0.000 0.453 333 Y N 4.056 124.360 120.300 0.008 0.000 2.207 333 Y HA -0.062 4.547 4.550 0.098 0.000 0.287 333 Y C 2.050 177.923 175.900 -0.046 0.000 1.156 333 Y CA 2.613 60.724 58.100 0.018 0.000 1.182 333 Y CB -0.618 37.712 38.460 -0.217 0.000 0.979 333 Y HN 0.677 nan 8.280 nan 0.000 0.521 334 S N 0.665 116.091 115.700 -0.457 0.000 2.368 334 S HA -0.150 4.379 4.470 0.098 0.000 0.224 334 S C 2.237 176.395 174.600 -0.737 0.000 1.029 334 S CA 1.114 58.795 58.200 -0.864 0.000 0.988 334 S CB -0.822 62.070 63.200 -0.513 0.000 0.838 334 S HN 0.659 nan 8.310 nan 0.000 0.462 335 A N 1.615 124.214 122.820 -0.368 0.000 2.119 335 A HA -0.082 4.297 4.320 0.098 0.000 0.217 335 A C 1.583 179.038 177.584 -0.215 0.000 1.153 335 A CA 1.151 53.037 52.037 -0.251 0.000 0.692 335 A CB -0.423 18.494 19.000 -0.138 0.000 0.799 335 A HN 0.288 nan 8.150 nan 0.000 0.458 336 D N -0.911 119.366 120.400 -0.204 0.000 2.263 336 D HA -0.147 4.552 4.640 0.098 0.000 0.208 336 D C 1.299 177.356 176.300 -0.405 0.000 0.971 336 D CA 0.795 54.696 54.000 -0.164 0.000 0.867 336 D CB -0.260 40.562 40.800 0.037 0.000 0.929 336 D HN 0.702 nan 8.370 nan 0.000 0.492 337 W N 1.051 121.774 121.300 -0.963 0.000 2.425 337 W HA 0.015 4.733 4.660 0.097 0.000 0.277 337 W C 0.848 177.062 176.519 -0.508 0.000 1.231 337 W CA 0.157 56.871 57.345 -1.051 0.000 1.248 337 W CB -0.826 28.150 29.460 -0.808 0.000 1.117 337 W HN 0.092 nan 8.180 nan 0.000 0.568 338 Q N -0.584 119.140 119.800 -0.126 0.000 2.451 338 Q HA -0.164 4.235 4.340 0.098 0.000 0.305 338 Q C -0.244 175.729 176.000 -0.045 0.000 1.345 338 Q CA 0.773 56.528 55.803 -0.080 0.000 0.854 338 Q CB -2.322 26.378 28.738 -0.063 0.000 1.162 338 Q HN 0.248 nan 8.270 nan 0.000 0.440 339 V N -4.417 115.479 119.914 -0.030 0.000 3.126 339 V HA 0.848 5.027 4.120 0.098 0.000 0.314 339 V C 0.040 176.128 176.094 -0.010 0.000 1.138 339 V CA -0.707 61.591 62.300 -0.004 0.000 1.034 339 V CB 2.613 34.459 31.823 0.040 0.000 1.075 339 V HN 0.067 nan 8.190 nan 0.000 0.442 340 T N 2.352 116.912 114.554 0.010 0.000 2.809 340 T HA 0.449 4.858 4.350 0.098 0.000 0.284 340 T C -0.945 173.786 174.700 0.053 0.000 0.992 340 T CA -0.047 62.069 62.100 0.025 0.000 0.957 340 T CB 0.778 69.655 68.868 0.016 0.000 0.942 340 T HN 0.849 nan 8.240 nan 0.000 0.439 341 Y N 5.177 125.448 120.300 -0.047 0.000 2.425 341 Y HA 0.459 5.069 4.550 0.100 0.000 0.331 341 Y C -0.193 175.663 175.900 -0.074 0.000 1.157 341 Y CA -0.452 57.612 58.100 -0.060 0.000 1.372 341 Y CB 0.434 38.821 38.460 -0.123 0.000 1.253 341 Y HN 0.452 nan 8.280 nan 0.000 0.536 342 V N 3.801 123.165 119.914 -0.916 0.000 2.789 342 V HA 0.375 4.554 4.120 0.098 0.000 0.311 342 V C -0.181 175.429 176.094 -0.806 0.000 1.073 342 V CA -1.003 60.896 62.300 -0.668 0.000 0.921 342 V CB 1.366 33.081 31.823 -0.181 0.000 1.009 342 V HN 0.895 nan 8.190 nan 0.000 0.426 343 F N 2.371 122.106 119.950 -0.359 0.000 2.074 343 F HA 0.510 5.096 4.527 0.097 0.000 0.293 343 F C 1.559 177.379 175.800 0.033 0.000 1.116 343 F CA 2.171 60.093 58.000 -0.131 0.000 1.212 343 F CB -0.012 39.025 39.000 0.063 0.000 0.998 343 F HN 0.864 nan 8.300 nan 0.000 0.471 344 A N -0.683 122.296 122.820 0.265 0.000 2.437 344 A HA 0.659 5.038 4.320 0.098 0.000 0.292 344 A C -0.894 176.680 177.584 -0.017 0.000 1.173 344 A CA -0.594 51.572 52.037 0.215 0.000 0.785 344 A CB 1.557 20.653 19.000 0.160 0.000 1.351 344 A HN 0.073 nan 8.150 nan 0.000 0.431 345 K N 0.350 120.689 120.400 -0.102 0.000 2.464 345 K HA 0.378 4.757 4.320 0.098 0.000 0.253 345 K C -0.747 175.786 176.600 -0.113 0.000 0.933 345 K CA -0.550 55.555 56.287 -0.304 0.000 0.801 345 K CB 0.872 32.918 32.500 -0.757 0.000 1.271 345 K HN 0.662 nan 8.250 nan 0.000 0.430 346 N N 2.094 120.734 118.700 -0.099 0.000 2.696 346 N HA -0.223 4.576 4.740 0.098 0.000 0.249 346 N C 0.479 175.983 175.510 -0.010 0.000 1.090 346 N CA 1.692 54.715 53.050 -0.045 0.000 0.716 346 N CB -1.252 37.212 38.487 -0.038 0.000 1.020 346 N HN 1.088 nan 8.380 nan 0.000 0.548 347 G N -1.944 106.854 108.800 -0.002 0.000 2.162 347 G HA2 -0.343 3.676 3.960 0.098 0.000 0.260 347 G HA3 -0.343 3.676 3.960 0.098 0.000 0.260 347 G C -0.037 174.892 174.900 0.049 0.000 0.976 347 G CA 0.821 45.934 45.100 0.022 0.000 0.655 347 G HN 0.359 nan 8.290 nan 0.000 0.533 348 K N 0.683 121.123 120.400 0.067 0.000 2.221 348 K HA 0.554 4.933 4.320 0.098 0.000 0.258 348 K C -2.566 174.138 176.600 0.173 0.000 0.944 348 K CA -2.159 54.195 56.287 0.111 0.000 0.823 348 K CB 2.105 34.673 32.500 0.114 0.000 1.113 348 K HN 0.023 nan 8.250 nan 0.000 0.431 349 P HA 0.216 nan 4.420 nan 0.000 0.274 349 P C 0.923 178.398 177.300 0.291 0.000 1.231 349 P CA -0.341 62.912 63.100 0.254 0.000 0.790 349 P CB 0.683 32.531 31.700 0.247 0.000 0.951 350 I N 0.038 120.784 120.570 0.292 0.000 2.700 350 I HA 0.011 4.240 4.170 0.098 0.000 0.261 350 I C 0.602 176.830 176.117 0.185 0.000 1.219 350 I CA 1.311 62.741 61.300 0.218 0.000 1.463 350 I CB -0.371 37.523 38.000 -0.176 0.000 1.092 350 I HN 0.546 nan 8.210 nan 0.000 0.452 351 G N 0.255 109.196 108.800 0.236 0.000 2.340 351 G HA2 0.228 4.247 3.960 0.098 0.000 0.298 351 G HA3 0.228 4.247 3.960 0.098 0.000 0.298 351 G C -3.135 171.937 174.900 0.287 0.000 1.498 351 G CA -0.813 44.423 45.100 0.227 0.000 0.847 351 G HN -0.100 nan 8.290 nan 0.000 0.594 352 P HA 0.325 nan 4.420 nan 0.000 0.274 352 P C -0.796 176.537 177.300 0.055 0.000 1.256 352 P CA -0.102 63.078 63.100 0.133 0.000 0.795 352 P CB 0.978 32.736 31.700 0.096 0.000 1.038 353 Q N -0.176 119.581 119.800 -0.073 0.000 2.282 353 Q HA 0.585 4.984 4.340 0.098 0.000 0.260 353 Q C 0.179 176.061 176.000 -0.197 0.000 0.964 353 Q CA -0.847 54.800 55.803 -0.260 0.000 0.880 353 Q CB 2.001 30.501 28.738 -0.396 0.000 1.286 353 Q HN 0.531 nan 8.270 nan 0.000 0.445 354 A N 1.722 124.392 122.820 -0.250 0.000 2.398 354 A HA -0.001 4.378 4.320 0.098 0.000 0.264 354 A C 0.933 178.346 177.584 -0.286 0.000 1.564 354 A CA 0.474 52.354 52.037 -0.262 0.000 0.828 354 A CB -0.135 18.660 19.000 -0.341 0.000 1.444 354 A HN 0.924 nan 8.150 nan 0.000 0.565 355 N N -0.641 117.875 118.700 -0.307 0.000 2.142 355 N HA -0.071 4.728 4.740 0.098 0.000 0.186 355 N C 0.435 175.777 175.510 -0.279 0.000 1.023 355 N CA 1.474 54.373 53.050 -0.251 0.000 0.852 355 N CB -0.229 38.120 38.487 -0.231 0.000 0.998 355 N HN 0.408 nan 8.380 nan 0.000 0.424 356 S N 0.796 116.243 115.700 -0.421 0.000 2.510 356 S HA 0.102 4.631 4.470 0.098 0.000 0.279 356 S C 0.743 174.996 174.600 -0.578 0.000 1.284 356 S CA -0.637 57.255 58.200 -0.514 0.000 1.059 356 S CB 0.785 63.459 63.200 -0.876 0.000 0.901 356 S HN 0.346 nan 8.310 nan 0.000 0.491 357 N N 2.702 121.216 118.700 -0.309 0.000 2.364 357 N HA -0.094 4.704 4.740 0.098 0.000 0.183 357 N C 1.468 176.884 175.510 -0.157 0.000 1.022 357 N CA 0.878 53.815 53.050 -0.188 0.000 0.883 357 N CB -0.055 38.433 38.487 0.002 0.000 0.965 357 N HN 0.876 nan 8.380 nan 0.000 0.438 358 W N -0.228 121.057 121.300 -0.025 0.000 3.003 358 W HA 0.313 5.024 4.660 0.086 0.000 0.257 358 W C 0.026 176.601 176.519 0.093 0.000 1.308 358 W CA -0.467 56.915 57.345 0.061 0.000 1.529 358 W CB -0.496 28.989 29.460 0.043 0.000 1.115 358 W HN -0.120 nan 8.180 nan 0.000 0.659 359 L N 2.650 123.466 121.223 -0.679 0.000 2.302 359 L HA 0.273 4.671 4.340 0.098 0.000 0.285 359 L C -1.142 175.582 176.870 -0.244 0.000 1.090 359 L CA -0.704 53.836 54.840 -0.499 0.000 0.866 359 L CB -0.005 41.491 42.059 -0.938 0.000 1.244 359 L HN -0.215 nan 8.230 nan 0.000 0.435 360 Y N 4.455 124.791 120.300 0.059 0.000 2.326 360 Y HA 0.303 4.913 4.550 0.100 0.000 0.337 360 Y C 0.513 176.486 175.900 0.122 0.000 1.023 360 Y CA -0.532 57.615 58.100 0.078 0.000 1.143 360 Y CB 1.077 39.586 38.460 0.082 0.000 1.183 360 Y HN 0.367 nan 8.280 nan 0.000 0.485 361 I N 5.131 125.849 120.570 0.245 0.000 2.471 361 I HA 0.094 4.323 4.170 0.098 0.000 0.294 361 I C -0.634 175.544 176.117 0.103 0.000 1.123 361 I CA 0.055 61.524 61.300 0.280 0.000 1.336 361 I CB -0.256 37.896 38.000 0.253 0.000 1.430 361 I HN 0.283 nan 8.210 nan 0.000 0.533 362 V N 8.406 128.308 119.914 -0.019 0.000 2.465 362 V HA 0.169 4.348 4.120 0.098 0.000 0.263 362 V C -1.682 173.919 176.094 -0.821 0.000 0.981 362 V CA -1.014 61.021 62.300 -0.443 0.000 0.838 362 V CB 1.064 32.529 31.823 -0.595 0.000 1.068 362 V HN 0.486 nan 8.190 nan 0.000 0.458 363 P HA -0.174 nan 4.420 nan 0.000 0.216 363 P C 1.673 178.530 177.300 -0.737 0.000 1.157 363 P CA 1.850 64.223 63.100 -1.211 0.000 0.880 363 P CB 0.028 31.352 31.700 -0.627 0.000 0.791 364 W N -0.977 120.115 121.300 -0.347 0.000 2.611 364 W HA 0.136 4.857 4.660 0.102 0.000 0.251 364 W C 1.527 177.926 176.519 -0.201 0.000 1.265 364 W CA 0.638 57.853 57.345 -0.217 0.000 1.295 364 W CB -2.098 27.273 29.460 -0.148 0.000 1.129 364 W HN -0.088 nan 8.180 nan 0.000 0.630 365 G N 1.839 110.303 108.800 -0.560 0.000 2.443 365 G HA2 -0.270 3.749 3.960 0.098 0.000 0.219 365 G HA3 -0.270 3.749 3.960 0.098 0.000 0.219 365 G C 1.407 176.113 174.900 -0.324 0.000 1.131 365 G CA 1.176 46.012 45.100 -0.440 0.000 0.775 365 G HN 0.222 nan 8.290 nan 0.000 0.547 366 M N -0.217 119.236 119.600 -0.245 0.000 2.117 366 M HA -0.018 4.521 4.480 0.098 0.000 0.262 366 M C 2.212 178.464 176.300 -0.080 0.000 1.065 366 M CA 1.407 56.658 55.300 -0.082 0.000 1.114 366 M CB -0.627 31.968 32.600 -0.008 0.000 1.361 366 M HN 0.297 nan 8.290 nan 0.000 0.408 367 Y N 0.217 120.408 120.300 -0.182 0.000 2.200 367 Y HA 0.041 4.650 4.550 0.098 0.000 0.290 367 Y C 2.090 177.814 175.900 -0.294 0.000 1.137 367 Y CA 1.935 59.946 58.100 -0.149 0.000 1.163 367 Y CB -0.950 37.459 38.460 -0.084 0.000 0.988 367 Y HN 0.292 nan 8.280 nan 0.000 0.518 368 G N -0.240 108.285 108.800 -0.458 0.000 2.513 368 G HA2 -0.358 3.660 3.960 0.098 0.000 0.219 368 G HA3 -0.358 3.660 3.960 0.098 0.000 0.219 368 G C 1.714 175.875 174.900 -1.231 0.000 1.160 368 G CA 1.417 45.735 45.100 -1.303 0.000 0.767 368 G HN 0.551 nan 8.290 nan 0.000 0.571 369 C N -0.406 118.430 119.300 -0.774 0.000 2.462 369 C HA 0.033 4.552 4.460 0.098 0.000 0.278 369 C C 3.136 178.211 174.990 0.141 0.000 1.253 369 C CA 0.783 59.676 59.018 -0.208 0.000 1.713 369 C CB -0.915 26.638 27.740 -0.312 0.000 2.049 369 C HN 0.303 nan 8.230 nan 0.000 0.477 370 V N 1.660 121.560 119.914 -0.023 0.000 2.295 370 V HA -0.219 3.960 4.120 0.098 0.000 0.246 370 V C 2.248 178.324 176.094 -0.030 0.000 1.049 370 V CA 2.505 64.824 62.300 0.032 0.000 1.024 370 V CB -0.972 30.850 31.823 -0.002 0.000 0.648 370 V HN 0.595 nan 8.190 nan 0.000 0.447 371 N N -0.438 118.105 118.700 -0.261 0.000 2.166 371 N HA -0.238 4.561 4.740 0.098 0.000 0.186 371 N C 1.813 177.313 175.510 -0.017 0.000 1.019 371 N CA 1.766 54.653 53.050 -0.271 0.000 0.856 371 N CB -0.376 37.716 38.487 -0.658 0.000 0.993 371 N HN 0.613 nan 8.380 nan 0.000 0.426 372 Y N 0.527 120.810 120.300 -0.029 0.000 2.163 372 Y HA 0.028 4.637 4.550 0.098 0.000 0.288 372 Y C 1.955 178.010 175.900 0.258 0.000 1.136 372 Y CA 1.445 59.661 58.100 0.194 0.000 1.147 372 Y CB -0.282 38.448 38.460 0.451 0.000 0.987 372 Y HN 0.091 nan 8.280 nan 0.000 0.509 373 I N 0.743 121.517 120.570 0.341 0.000 2.361 373 I HA -0.306 3.923 4.170 0.098 0.000 0.251 373 I C 2.552 178.759 176.117 0.150 0.000 1.133 373 I CA 1.765 63.234 61.300 0.281 0.000 1.413 373 I CB -0.391 37.793 38.000 0.306 0.000 1.073 373 I HN 0.251 nan 8.210 nan 0.000 0.424 374 K N 0.567 121.021 120.400 0.090 0.000 2.025 374 K HA -0.215 4.164 4.320 0.098 0.000 0.207 374 K C 2.179 178.782 176.600 0.005 0.000 1.049 374 K CA 1.297 57.615 56.287 0.051 0.000 0.933 374 K CB 0.004 32.520 32.500 0.027 0.000 0.714 374 K HN 0.198 nan 8.250 nan 0.000 0.438 375 Q N 0.702 120.480 119.800 -0.037 0.000 2.046 375 Q HA -0.130 4.269 4.340 0.098 0.000 0.200 375 Q C 1.991 177.898 176.000 -0.154 0.000 0.975 375 Q CA 1.442 57.204 55.803 -0.069 0.000 0.836 375 Q CB -0.120 28.590 28.738 -0.045 0.000 0.896 375 Q HN 0.356 nan 8.270 nan 0.000 0.428 376 K N -0.621 119.591 120.400 -0.314 0.000 2.262 376 K HA -0.041 4.338 4.320 0.098 0.000 0.200 376 K C 0.416 176.670 176.600 -0.575 0.000 1.049 376 K CA 0.487 56.456 56.287 -0.529 0.000 0.979 376 K CB 0.378 32.308 32.500 -0.950 0.000 0.773 376 K HN 0.114 nan 8.250 nan 0.000 0.474 377 Y N -0.312 119.913 120.300 -0.125 0.000 2.720 377 Y HA 0.255 4.865 4.550 0.100 0.000 0.268 377 Y C 0.737 176.616 175.900 -0.034 0.000 1.142 377 Y CA 0.008 58.067 58.100 -0.069 0.000 1.193 377 Y CB 1.206 39.633 38.460 -0.056 0.000 1.176 377 Y HN 0.210 nan 8.280 nan 0.000 0.542 378 G N 1.284 110.116 108.800 0.053 0.000 2.179 378 G HA2 -0.396 3.623 3.960 0.098 0.000 0.257 378 G HA3 -0.396 3.623 3.960 0.098 0.000 0.257 378 G C 0.317 175.256 174.900 0.065 0.000 1.010 378 G CA 0.381 45.509 45.100 0.047 0.000 0.736 378 G HN 0.520 nan 8.290 nan 0.000 0.513 379 N N -1.230 117.517 118.700 0.079 0.000 2.708 379 N HA -0.118 4.681 4.740 0.098 0.000 0.255 379 N C -1.296 174.267 175.510 0.088 0.000 1.046 379 N CA 1.206 54.305 53.050 0.081 0.000 0.715 379 N CB -0.408 38.116 38.487 0.062 0.000 0.895 379 N HN 0.611 nan 8.380 nan 0.000 0.545 380 P HA 0.121 nan 4.420 nan 0.000 0.274 380 P C -0.338 177.028 177.300 0.110 0.000 1.246 380 P CA -0.077 63.078 63.100 0.091 0.000 0.795 380 P CB 0.356 32.101 31.700 0.074 0.000 1.006 381 T N 0.588 115.216 114.554 0.124 0.000 2.817 381 T HA 0.210 4.619 4.350 0.098 0.000 0.295 381 T C 0.313 175.120 174.700 0.180 0.000 0.958 381 T CA 0.035 62.228 62.100 0.156 0.000 1.157 381 T CB -0.218 68.763 68.868 0.189 0.000 0.898 381 T HN 0.104 nan 8.240 nan 0.000 0.536 382 V N 4.413 124.424 119.914 0.162 0.000 2.628 382 V HA 0.534 4.713 4.120 0.098 0.000 0.306 382 V C -0.168 176.010 176.094 0.142 0.000 1.045 382 V CA -0.740 61.658 62.300 0.164 0.000 0.905 382 V CB 2.229 34.149 31.823 0.162 0.000 0.997 382 V HN 0.665 nan 8.190 nan 0.000 0.436 383 V N 5.105 125.098 119.914 0.132 0.000 2.531 383 V HA 0.426 4.605 4.120 0.098 0.000 0.301 383 V C -0.244 175.910 176.094 0.101 0.000 1.034 383 V CA -0.651 61.703 62.300 0.089 0.000 0.865 383 V CB 1.903 33.757 31.823 0.053 0.000 0.995 383 V HN 0.607 nan 8.190 nan 0.000 0.424 384 I N 5.131 125.789 120.570 0.146 0.000 2.471 384 I HA 0.073 4.302 4.170 0.098 0.000 0.294 384 I C 1.647 177.783 176.117 0.031 0.000 1.123 384 I CA 0.546 61.921 61.300 0.126 0.000 1.336 384 I CB 0.390 38.558 38.000 0.280 0.000 1.430 384 I HN 0.829 nan 8.210 nan 0.000 0.533 385 T N 2.100 116.603 114.554 -0.085 0.000 3.065 385 T HA 0.235 4.644 4.350 0.098 0.000 0.252 385 T C 0.566 175.152 174.700 -0.191 0.000 1.099 385 T CA 0.091 62.043 62.100 -0.246 0.000 1.063 385 T CB 0.413 68.992 68.868 -0.482 0.000 0.948 385 T HN 0.577 nan 8.240 nan 0.000 0.506 386 E N 0.713 120.816 120.200 -0.162 0.000 2.388 386 E HA 0.395 4.804 4.350 0.098 0.000 0.289 386 E C -1.640 174.786 176.600 -0.290 0.000 0.944 386 E CA -0.641 55.675 56.400 -0.142 0.000 0.792 386 E CB 1.713 31.316 29.700 -0.161 0.000 1.239 386 E HN 0.245 nan 8.360 nan 0.000 0.412 387 N N 2.097 120.711 118.700 -0.143 0.000 2.554 387 N HA 0.531 5.330 4.740 0.098 0.000 0.271 387 N C -1.224 174.485 175.510 0.332 0.000 1.081 387 N CA -0.120 52.886 53.050 -0.074 0.000 0.994 387 N CB 1.974 40.571 38.487 0.183 0.000 1.641 387 N HN 0.662 nan 8.380 nan 0.000 0.511 388 G N 1.315 110.253 108.800 0.229 0.000 2.315 388 G HA2 0.457 4.476 3.960 0.098 0.000 0.294 388 G HA3 0.457 4.476 3.960 0.098 0.000 0.294 388 G C -1.689 173.068 174.900 -0.238 0.000 1.300 388 G CA -0.590 44.519 45.100 0.016 0.000 0.843 388 G HN 0.672 nan 8.290 nan 0.000 0.527 389 M N -0.697 118.673 119.600 -0.384 0.000 2.622 389 M HA 0.764 5.302 4.480 0.098 0.000 0.276 389 M C -1.901 174.041 176.300 -0.597 0.000 1.265 389 M CA -1.007 54.006 55.300 -0.478 0.000 0.850 389 M CB 2.575 34.602 32.600 -0.956 0.000 1.720 389 M HN 0.546 nan 8.290 nan 0.000 0.465 390 D N 0.481 120.302 120.400 -0.964 0.000 2.252 390 D HA 0.460 5.159 4.640 0.098 0.000 0.245 390 D C -1.168 174.869 176.300 -0.439 0.000 1.009 390 D CA -0.422 52.995 54.000 -0.971 0.000 0.870 390 D CB 1.347 41.270 40.800 -1.463 0.000 1.251 390 D HN 0.818 nan 8.370 nan 0.000 0.460 391 Q N 0.404 120.075 119.800 -0.215 0.000 2.212 391 Q HA 0.450 4.849 4.340 0.098 0.000 0.238 391 Q C -2.087 173.903 176.000 -0.017 0.000 0.955 391 Q CA -1.711 54.054 55.803 -0.064 0.000 0.906 391 Q CB 1.438 30.237 28.738 0.102 0.000 1.215 391 Q HN 0.386 nan 8.270 nan 0.000 0.478 392 P HA 0.134 nan 4.420 nan 0.000 0.277 392 P C -1.250 176.136 177.300 0.144 0.000 1.271 392 P CA -0.251 62.861 63.100 0.020 0.000 0.795 392 P CB 0.575 32.259 31.700 -0.026 0.000 1.101 393 A N 0.816 123.718 122.820 0.137 0.000 2.296 393 A HA 0.346 4.725 4.320 0.098 0.000 0.264 393 A C 0.737 178.430 177.584 0.182 0.000 1.097 393 A CA -0.064 52.104 52.037 0.218 0.000 0.811 393 A CB -0.827 18.264 19.000 0.151 0.000 1.072 393 A HN 0.709 nan 8.150 nan 0.000 0.495 394 N N -2.270 116.573 118.700 0.238 0.000 2.965 394 N HA -0.135 4.664 4.740 0.098 0.000 0.232 394 N C -0.166 175.388 175.510 0.073 0.000 0.913 394 N CA 1.299 54.437 53.050 0.147 0.000 0.981 394 N CB -1.830 36.705 38.487 0.079 0.000 1.077 394 N HN 0.595 nan 8.380 nan 0.000 0.589 395 L N 1.322 122.525 121.223 -0.034 0.000 2.472 395 L HA 0.220 4.619 4.340 0.098 0.000 0.260 395 L C 1.484 178.297 176.870 -0.095 0.000 1.209 395 L CA -0.111 54.556 54.840 -0.289 0.000 0.817 395 L CB 0.336 41.863 42.059 -0.886 0.000 1.106 395 L HN 0.261 nan 8.230 nan 0.000 0.479 396 S N 0.665 116.290 115.700 -0.125 0.000 2.603 396 S HA 0.154 4.683 4.470 0.098 0.000 0.268 396 S C 1.022 175.615 174.600 -0.012 0.000 1.317 396 S CA -0.600 57.587 58.200 -0.021 0.000 1.012 396 S CB 1.324 64.496 63.200 -0.048 0.000 0.926 396 S HN 0.714 nan 8.310 nan 0.000 0.539 397 R N 0.554 121.051 120.500 -0.005 0.000 2.103 397 R HA -0.201 4.198 4.340 0.098 0.000 0.242 397 R C 1.316 177.484 176.300 -0.220 0.000 1.142 397 R CA 2.134 58.111 56.100 -0.205 0.000 0.960 397 R CB -0.709 29.468 30.300 -0.205 0.000 0.858 397 R HN 0.849 nan 8.270 nan 0.000 0.439 398 D N 0.259 120.576 120.400 -0.137 0.000 2.144 398 D HA -0.138 4.561 4.640 0.098 0.000 0.200 398 D C 1.889 178.129 176.300 -0.100 0.000 0.978 398 D CA 1.130 55.065 54.000 -0.110 0.000 0.833 398 D CB 0.048 40.801 40.800 -0.077 0.000 0.961 398 D HN 0.449 nan 8.370 nan 0.000 0.470 399 Q N -0.923 118.790 119.800 -0.145 0.000 2.167 399 Q HA -0.153 4.246 4.340 0.098 0.000 0.202 399 Q C 1.983 177.867 176.000 -0.194 0.000 0.970 399 Q CA 0.932 56.625 55.803 -0.184 0.000 0.855 399 Q CB -0.124 28.456 28.738 -0.263 0.000 0.911 399 Q HN 0.488 nan 8.270 nan 0.000 0.438 400 Y N 0.619 120.833 120.300 -0.144 0.000 2.200 400 Y HA -0.154 4.464 4.550 0.113 0.000 0.290 400 Y C 2.043 177.900 175.900 -0.072 0.000 1.137 400 Y CA 0.715 58.739 58.100 -0.128 0.000 1.163 400 Y CB 0.018 38.307 38.460 -0.286 0.000 0.988 400 Y HN 0.048 nan 8.280 nan 0.000 0.518 401 L N -0.332 120.917 121.223 0.044 0.000 2.275 401 L HA -0.143 4.256 4.340 0.098 0.000 0.215 401 L C 1.003 177.949 176.870 0.127 0.000 1.119 401 L CA 1.092 55.986 54.840 0.090 0.000 0.790 401 L CB -0.334 41.749 42.059 0.040 0.000 0.919 401 L HN 0.086 nan 8.230 nan 0.000 0.443 402 R N 1.351 121.898 120.500 0.077 0.000 3.863 402 R HA 0.038 4.437 4.340 0.098 0.000 0.304 402 R C -0.288 176.065 176.300 0.088 0.000 1.485 402 R CA -0.258 55.894 56.100 0.086 0.000 1.355 402 R CB -0.193 30.129 30.300 0.037 0.000 1.457 402 R HN 0.212 nan 8.270 nan 0.000 0.669 403 D N 0.149 120.624 120.400 0.124 0.000 2.688 403 D HA -0.065 4.634 4.640 0.098 0.000 0.228 403 D C 1.007 177.369 176.300 0.103 0.000 1.116 403 D CA -0.013 54.048 54.000 0.102 0.000 1.023 403 D CB 0.916 41.791 40.800 0.124 0.000 1.100 403 D HN -0.025 nan 8.370 nan 0.000 0.487 404 T N 0.251 114.862 114.554 0.095 0.000 2.759 404 T HA -0.217 4.192 4.350 0.098 0.000 0.269 404 T C 1.606 176.360 174.700 0.090 0.000 1.042 404 T CA 2.019 64.182 62.100 0.105 0.000 1.140 404 T CB -0.248 68.677 68.868 0.095 0.000 0.864 404 T HN 0.337 nan 8.240 nan 0.000 0.455 405 T N 1.270 115.869 114.554 0.075 0.000 2.720 405 T HA -0.076 4.333 4.350 0.098 0.000 0.268 405 T C 2.027 176.765 174.700 0.063 0.000 1.037 405 T CA 1.493 63.645 62.100 0.087 0.000 1.144 405 T CB -0.297 68.596 68.868 0.041 0.000 0.864 405 T HN 0.411 nan 8.240 nan 0.000 0.444 406 R N 0.559 121.067 120.500 0.013 0.000 2.115 406 R HA -0.044 4.355 4.340 0.098 0.000 0.230 406 R C 2.292 178.572 176.300 -0.033 0.000 1.111 406 R CA 0.876 56.952 56.100 -0.040 0.000 0.976 406 R CB -0.392 29.914 30.300 0.010 0.000 0.870 406 R HN 0.235 nan 8.270 nan 0.000 0.445 407 V N 0.414 120.292 119.914 -0.061 0.000 2.261 407 V HA -0.264 3.915 4.120 0.098 0.000 0.246 407 V C 2.285 178.162 176.094 -0.362 0.000 1.047 407 V CA 2.280 64.375 62.300 -0.341 0.000 1.015 407 V CB -0.788 30.887 31.823 -0.245 0.000 0.642 407 V HN 0.493 nan 8.190 nan 0.000 0.446 408 H N -0.510 118.443 119.070 -0.194 0.000 2.421 408 H HA -0.208 4.407 4.556 0.098 0.000 0.298 408 H C 1.917 177.205 175.328 -0.066 0.000 1.087 408 H CA 1.908 57.887 56.048 -0.114 0.000 1.330 408 H CB -0.438 29.311 29.762 -0.020 0.000 1.388 408 H HN 0.423 nan 8.280 nan 0.000 0.526 409 F N -0.143 119.639 119.950 -0.280 0.000 2.046 409 F HA -0.271 4.319 4.527 0.105 0.000 0.297 409 F C 1.795 177.461 175.800 -0.224 0.000 1.123 409 F CA 1.696 59.513 58.000 -0.306 0.000 1.199 409 F CB -0.647 38.095 39.000 -0.430 0.000 0.972 409 F HN 0.125 nan 8.300 nan 0.000 0.474 410 Y N 0.435 120.750 120.300 0.026 0.000 2.224 410 Y HA -0.164 4.442 4.550 0.093 0.000 0.289 410 Y C 2.706 178.443 175.900 -0.271 0.000 1.146 410 Y CA 1.739 59.770 58.100 -0.114 0.000 1.182 410 Y CB -0.989 37.249 38.460 -0.370 0.000 0.983 410 Y HN 0.065 nan 8.280 nan 0.000 0.524 411 R N -0.181 120.117 120.500 -0.338 0.000 2.091 411 R HA -0.159 4.240 4.340 0.098 0.000 0.238 411 R C 2.223 178.548 176.300 0.041 0.000 1.136 411 R CA 1.830 57.894 56.100 -0.060 0.000 0.959 411 R CB -0.275 30.004 30.300 -0.035 0.000 0.856 411 R HN 0.223 nan 8.270 nan 0.000 0.437 412 S N -0.207 115.467 115.700 -0.043 0.000 2.338 412 S HA -0.131 4.398 4.470 0.098 0.000 0.218 412 S C 1.710 176.254 174.600 -0.094 0.000 1.032 412 S CA 1.276 59.423 58.200 -0.089 0.000 0.999 412 S CB -0.522 62.525 63.200 -0.254 0.000 0.905 412 S HN 0.362 nan 8.310 nan 0.000 0.439 413 Y N 1.778 121.923 120.300 -0.259 0.000 2.165 413 Y HA -0.078 4.534 4.550 0.103 0.000 0.286 413 Y C 2.175 178.068 175.900 -0.012 0.000 1.155 413 Y CA 0.947 58.937 58.100 -0.183 0.000 1.164 413 Y CB -0.548 37.746 38.460 -0.278 0.000 0.978 413 Y HN 0.149 nan 8.280 nan 0.000 0.513 414 L N -1.267 120.073 121.223 0.194 0.000 2.083 414 L HA -0.236 4.163 4.340 0.098 0.000 0.209 414 L C 2.307 179.285 176.870 0.180 0.000 1.083 414 L CA 1.605 56.560 54.840 0.191 0.000 0.752 414 L CB -0.756 41.460 42.059 0.261 0.000 0.899 414 L HN 0.188 nan 8.230 nan 0.000 0.433 415 T N -1.197 113.420 114.554 0.106 0.000 2.746 415 T HA -0.191 4.218 4.350 0.098 0.000 0.267 415 T C 1.907 176.611 174.700 0.007 0.000 1.039 415 T CA 1.046 63.166 62.100 0.033 0.000 1.142 415 T CB -0.081 68.797 68.868 0.018 0.000 0.866 415 T HN 0.291 nan 8.240 nan 0.000 0.444 416 Q N 0.366 120.171 119.800 0.009 0.000 2.167 416 Q HA 0.037 4.436 4.340 0.098 0.000 0.202 416 Q C 2.353 178.424 176.000 0.118 0.000 0.970 416 Q CA 0.814 56.636 55.803 0.032 0.000 0.855 416 Q CB -0.596 28.120 28.738 -0.036 0.000 0.911 416 Q HN 0.390 nan 8.270 nan 0.000 0.438 417 L N 1.216 122.514 121.223 0.125 0.000 2.156 417 L HA -0.110 4.289 4.340 0.098 0.000 0.208 417 L C 2.278 179.210 176.870 0.102 0.000 1.095 417 L CA 1.719 56.660 54.840 0.167 0.000 0.770 417 L CB -0.340 41.861 42.059 0.237 0.000 0.914 417 L HN 0.044 nan 8.230 nan 0.000 0.439 418 K N -0.458 119.933 120.400 -0.014 0.000 2.097 418 K HA -0.226 4.153 4.320 0.098 0.000 0.205 418 K C 2.287 178.823 176.600 -0.107 0.000 1.050 418 K CA 1.361 57.499 56.287 -0.248 0.000 0.938 418 K CB -0.104 32.120 32.500 -0.461 0.000 0.718 418 K HN 0.270 nan 8.250 nan 0.000 0.442 419 K N 0.221 120.614 120.400 -0.010 0.000 2.026 419 K HA -0.140 4.239 4.320 0.098 0.000 0.208 419 K C 1.981 178.692 176.600 0.185 0.000 1.048 419 K CA 1.331 57.649 56.287 0.051 0.000 0.929 419 K CB -0.202 32.305 32.500 0.012 0.000 0.713 419 K HN 0.224 nan 8.250 nan 0.000 0.439 420 A N 1.402 124.383 122.820 0.268 0.000 1.902 420 A HA -0.129 4.250 4.320 0.098 0.000 0.217 420 A C 2.089 179.719 177.584 0.077 0.000 1.181 420 A CA 1.432 53.560 52.037 0.152 0.000 0.623 420 A CB -0.528 18.473 19.000 0.002 0.000 0.818 420 A HN 0.346 nan 8.150 nan 0.000 0.443 421 I N -0.143 120.465 120.570 0.062 0.000 2.202 421 I HA -0.212 4.017 4.170 0.098 0.000 0.242 421 I C 1.578 177.708 176.117 0.021 0.000 1.091 421 I CA 1.403 62.730 61.300 0.046 0.000 1.368 421 I CB -0.595 37.418 38.000 0.021 0.000 1.058 421 I HN 0.228 nan 8.210 nan 0.000 0.410 422 D N 0.963 121.356 120.400 -0.011 0.000 2.311 422 D HA -0.177 4.522 4.640 0.098 0.000 0.212 422 D C 1.509 177.823 176.300 0.023 0.000 0.972 422 D CA 1.140 55.132 54.000 -0.013 0.000 0.887 422 D CB -0.176 40.602 40.800 -0.037 0.000 0.915 422 D HN 0.487 nan 8.370 nan 0.000 0.497 423 E N -0.865 119.367 120.200 0.052 0.000 2.444 423 E HA 0.281 4.690 4.350 0.098 0.000 0.191 423 E C 0.897 177.527 176.600 0.050 0.000 1.041 423 E CA 0.064 56.502 56.400 0.063 0.000 0.883 423 E CB 0.616 30.381 29.700 0.109 0.000 1.024 423 E HN 0.218 nan 8.360 nan 0.000 0.470 424 G N 1.131 109.959 108.800 0.047 0.000 2.134 424 G HA2 -0.247 3.772 3.960 0.098 0.000 0.209 424 G HA3 -0.247 3.772 3.960 0.098 0.000 0.209 424 G C 0.264 175.199 174.900 0.058 0.000 0.993 424 G CA -0.122 45.008 45.100 0.050 0.000 0.669 424 G HN 0.397 nan 8.290 nan 0.000 0.519 425 A N -0.012 122.844 122.820 0.061 0.000 2.401 425 A HA 0.612 4.991 4.320 0.098 0.000 0.259 425 A C 0.585 178.234 177.584 0.109 0.000 1.103 425 A CA -0.219 51.862 52.037 0.073 0.000 0.789 425 A CB 0.253 19.288 19.000 0.059 0.000 1.035 425 A HN 0.268 nan 8.150 nan 0.000 0.491 426 N N 1.851 120.619 118.700 0.114 0.000 3.178 426 N HA 0.225 5.024 4.740 0.098 0.000 0.300 426 N C -0.816 174.793 175.510 0.165 0.000 1.242 426 N CA 0.174 53.305 53.050 0.135 0.000 1.192 426 N CB 0.339 38.896 38.487 0.117 0.000 1.463 426 N HN 0.326 nan 8.380 nan 0.000 0.539 427 V N 1.147 121.193 119.914 0.219 0.000 2.364 427 V HA 0.312 4.491 4.120 0.098 0.000 0.272 427 V C 1.210 177.471 176.094 0.277 0.000 1.036 427 V CA -0.490 61.971 62.300 0.268 0.000 0.880 427 V CB 1.060 33.103 31.823 0.366 0.000 0.991 427 V HN 0.433 nan 8.190 nan 0.000 0.460 428 A N 3.896 126.746 122.820 0.050 0.000 2.132 428 A HA 0.651 5.030 4.320 0.098 0.000 0.213 428 A C 1.043 178.191 177.584 -0.726 0.000 1.154 428 A CA 0.846 52.794 52.037 -0.147 0.000 0.753 428 A CB 0.050 19.019 19.000 -0.052 0.000 0.826 428 A HN 1.133 nan 8.150 nan 0.000 0.469 429 G N -2.522 105.767 108.800 -0.852 0.000 2.466 429 G HA2 0.442 4.461 3.960 0.098 0.000 0.291 429 G HA3 0.442 4.461 3.960 0.098 0.000 0.291 429 G C -1.907 172.690 174.900 -0.506 0.000 1.460 429 G CA -0.422 43.942 45.100 -1.227 0.000 0.791 429 G HN 0.457 nan 8.290 nan 0.000 0.505 430 Y N -0.061 119.822 120.300 -0.696 0.000 2.433 430 Y HA 0.754 5.366 4.550 0.103 0.000 0.337 430 Y C -1.872 173.801 175.900 -0.377 0.000 1.026 430 Y CA -1.373 56.593 58.100 -0.225 0.000 1.037 430 Y CB 1.781 40.244 38.460 0.004 0.000 1.245 430 Y HN 0.452 nan 8.280 nan 0.000 0.443 431 F N 4.657 124.238 119.950 -0.616 0.000 2.518 431 F HA 0.740 5.325 4.527 0.097 0.000 0.323 431 F C 0.018 175.491 175.800 -0.545 0.000 1.129 431 F CA -0.841 56.877 58.000 -0.471 0.000 0.920 431 F CB 1.933 40.719 39.000 -0.356 0.000 1.160 431 F HN 0.667 nan 8.300 nan 0.000 0.440 432 A N 4.158 126.842 122.820 -0.227 0.000 2.320 432 A HA 0.290 4.669 4.320 0.098 0.000 0.287 432 A C -1.093 176.550 177.584 0.098 0.000 1.181 432 A CA -0.455 51.559 52.037 -0.039 0.000 0.831 432 A CB 0.357 19.268 19.000 -0.149 0.000 1.102 432 A HN 0.855 nan 8.150 nan 0.000 0.513 433 W N 3.835 125.180 121.300 0.076 0.000 2.316 433 W HA 0.538 5.239 4.660 0.068 0.000 0.308 433 W C -0.435 176.231 176.519 0.245 0.000 1.106 433 W CA -0.123 57.276 57.345 0.091 0.000 1.262 433 W CB 1.517 31.005 29.460 0.047 0.000 1.233 433 W HN 0.728 nan 8.180 nan 0.000 0.447 434 S N 4.380 119.989 115.700 -0.151 0.000 2.697 434 S HA 0.329 4.858 4.470 0.098 0.000 0.289 434 S C 0.215 174.633 174.600 -0.303 0.000 1.149 434 S CA -0.672 57.129 58.200 -0.666 0.000 0.850 434 S CB 1.488 63.746 63.200 -1.569 0.000 1.151 434 S HN 0.531 nan 8.310 nan 0.000 0.491 435 L N 2.088 123.119 121.223 -0.320 0.000 2.056 435 L HA 0.430 4.829 4.340 0.098 0.000 0.207 435 L C -0.136 176.651 176.870 -0.138 0.000 1.078 435 L CA 1.785 56.507 54.840 -0.198 0.000 0.749 435 L CB -0.341 41.629 42.059 -0.150 0.000 0.901 435 L HN 0.631 nan 8.230 nan 0.000 0.433 436 L N -0.283 120.836 121.223 -0.174 0.000 2.370 436 L HA 0.371 4.770 4.340 0.098 0.000 0.266 436 L C -0.739 176.082 176.870 -0.081 0.000 1.002 436 L CA -1.217 53.551 54.840 -0.120 0.000 0.818 436 L CB 1.485 43.472 42.059 -0.120 0.000 1.325 436 L HN -0.140 nan 8.230 nan 0.000 0.418 437 D N 2.099 122.486 120.400 -0.021 0.000 2.488 437 D HA 0.148 4.847 4.640 0.098 0.000 0.238 437 D C -0.440 176.029 176.300 0.283 0.000 1.138 437 D CA 0.598 54.672 54.000 0.123 0.000 0.873 437 D CB 0.707 41.571 40.800 0.107 0.000 1.183 437 D HN 0.628 nan 8.370 nan 0.000 0.458 438 N N -0.227 118.670 118.700 0.328 0.000 3.418 438 N HA 0.307 5.106 4.740 0.098 0.000 0.316 438 N C -1.301 174.278 175.510 0.113 0.000 1.601 438 N CA -0.907 52.333 53.050 0.317 0.000 0.805 438 N CB 0.248 38.780 38.487 0.074 0.000 1.873 438 N HN 0.197 nan 8.380 nan 0.000 0.615 439 F N 0.926 120.713 119.950 -0.271 0.000 2.462 439 F HA 0.311 4.788 4.527 -0.084 0.000 0.360 439 F C 0.504 175.929 175.800 -0.625 0.000 1.134 439 F CA -0.505 57.043 58.000 -0.754 0.000 1.148 439 F CB 0.456 39.012 39.000 -0.740 0.000 1.147 439 F HN 0.628 nan 8.300 nan 0.000 0.550 440 E N 7.317 127.007 120.200 -0.851 0.000 2.325 440 E HA 0.183 4.592 4.350 0.098 0.000 0.295 440 E C -0.085 176.156 176.600 -0.597 0.000 1.461 440 E CA -0.237 55.840 56.400 -0.539 0.000 1.698 440 E CB -0.534 29.148 29.700 -0.030 0.000 1.496 440 E HN 0.720 nan 8.360 nan 0.000 0.474 441 W N 0.449 121.246 121.300 -0.838 0.000 2.164 441 W HA -0.508 4.311 4.660 0.266 0.000 0.291 441 W C 1.496 177.868 176.519 -0.245 0.000 1.276 441 W CA 0.869 57.849 57.345 -0.608 0.000 1.209 441 W CB -1.377 27.929 29.460 -0.257 0.000 0.887 441 W HN 0.243 nan 8.180 nan 0.000 0.530 442 L N -0.138 121.349 121.223 0.440 0.000 2.189 442 L HA -0.210 4.189 4.340 0.098 0.000 0.214 442 L C 2.055 179.012 176.870 0.144 0.000 1.097 442 L CA 1.931 56.986 54.840 0.359 0.000 0.764 442 L CB -0.901 41.353 42.059 0.325 0.000 0.900 442 L HN 0.266 nan 8.230 nan 0.000 0.436 443 S N -0.760 114.966 115.700 0.043 0.000 2.593 443 S HA 0.174 4.703 4.470 0.098 0.000 0.217 443 S C 1.437 175.949 174.600 -0.146 0.000 0.966 443 S CA 0.403 58.599 58.200 -0.006 0.000 0.914 443 S CB 0.193 63.419 63.200 0.042 0.000 0.776 443 S HN 0.667 nan 8.310 nan 0.000 0.523 444 G N 1.867 110.429 108.800 -0.397 0.000 2.651 444 G HA2 -0.353 3.666 3.960 0.098 0.000 0.315 444 G HA3 -0.353 3.666 3.960 0.098 0.000 0.315 444 G C 0.193 174.687 174.900 -0.677 0.000 1.258 444 G CA 0.894 45.615 45.100 -0.631 0.000 1.002 444 G HN 0.550 nan 8.290 nan 0.000 0.551 445 Y N 1.890 122.098 120.300 -0.153 0.000 2.625 445 Y HA 0.379 4.896 4.550 -0.055 0.000 0.285 445 Y C 2.524 178.356 175.900 -0.114 0.000 1.168 445 Y CA 0.903 58.840 58.100 -0.272 0.000 1.250 445 Y CB 0.331 38.458 38.460 -0.554 0.000 1.130 445 Y HN 0.608 nan 8.280 nan 0.000 0.526 446 T N -3.913 110.655 114.554 0.024 0.000 3.122 446 T HA 0.129 4.538 4.350 0.098 0.000 0.250 446 T C 0.477 175.210 174.700 0.054 0.000 1.067 446 T CA 0.010 62.148 62.100 0.064 0.000 0.966 446 T CB 0.080 68.978 68.868 0.051 0.000 1.002 446 T HN 0.097 nan 8.240 nan 0.000 0.542 447 S N 0.642 116.365 115.700 0.038 0.000 2.647 447 S HA 0.643 5.172 4.470 0.098 0.000 0.300 447 S C -1.539 173.095 174.600 0.057 0.000 1.129 447 S CA -0.792 57.417 58.200 0.015 0.000 1.029 447 S CB 0.924 64.147 63.200 0.038 0.000 1.007 447 S HN 0.153 nan 8.310 nan 0.000 0.484 448 K N 3.994 124.396 120.400 0.004 0.000 2.389 448 K HA 0.474 4.853 4.320 0.098 0.000 0.261 448 K C -0.557 176.022 176.600 -0.034 0.000 1.014 448 K CA -0.309 56.025 56.287 0.078 0.000 0.920 448 K CB 0.373 32.959 32.500 0.144 0.000 1.149 448 K HN 0.628 nan 8.250 nan 0.000 0.444 449 F N 0.117 120.139 119.950 0.120 0.000 2.746 449 F HA 0.222 4.798 4.527 0.082 0.000 0.297 449 F C 1.464 177.299 175.800 0.058 0.000 1.113 449 F CA -0.254 57.821 58.000 0.126 0.000 1.367 449 F CB 0.417 39.591 39.000 0.289 0.000 1.111 449 F HN 0.575 nan 8.300 nan 0.000 0.590 450 G N 0.855 109.757 108.800 0.171 0.000 2.527 450 G HA2 0.298 4.317 3.960 0.098 0.000 0.248 450 G HA3 0.298 4.317 3.960 0.098 0.000 0.248 450 G C 1.089 176.079 174.900 0.149 0.000 1.231 450 G CA -0.344 44.806 45.100 0.083 0.000 0.838 450 G HN 0.404 nan 8.290 nan 0.000 0.570 451 I N -0.917 119.739 120.570 0.143 0.000 3.226 451 I HA 0.236 4.465 4.170 0.098 0.000 0.277 451 I C -0.067 176.140 176.117 0.149 0.000 1.243 451 I CA 0.011 61.437 61.300 0.210 0.000 1.459 451 I CB 0.033 38.194 38.000 0.269 0.000 1.093 451 I HN 0.031 nan 8.210 nan 0.000 0.453 452 V N 1.612 121.575 119.914 0.082 0.000 2.435 452 V HA 0.243 4.422 4.120 0.098 0.000 0.290 452 V C -0.632 175.509 176.094 0.078 0.000 1.030 452 V CA -0.662 61.675 62.300 0.062 0.000 0.881 452 V CB 1.335 33.149 31.823 -0.016 0.000 0.983 452 V HN 0.232 nan 8.190 nan 0.000 0.445 453 Y N 5.135 125.433 120.300 -0.003 0.000 2.319 453 Y HA 0.548 5.167 4.550 0.115 0.000 0.328 453 Y C -0.284 175.533 175.900 -0.138 0.000 1.133 453 Y CA -0.400 57.669 58.100 -0.051 0.000 1.265 453 Y CB 1.265 39.748 38.460 0.038 0.000 1.218 453 Y HN 0.361 nan 8.280 nan 0.000 0.508 454 V N 6.819 126.124 119.914 -1.015 0.000 2.444 454 V HA 0.158 4.337 4.120 0.098 0.000 0.294 454 V C -0.604 174.539 176.094 -1.585 0.000 1.022 454 V CA -1.133 60.478 62.300 -1.149 0.000 0.850 454 V CB 1.470 32.678 31.823 -1.025 0.000 0.992 454 V HN 0.765 nan 8.190 nan 0.000 0.426 455 D N 3.963 123.677 120.400 -1.143 0.000 2.352 455 D HA 0.163 4.862 4.640 0.098 0.000 0.245 455 D C 0.421 176.432 176.300 -0.481 0.000 1.224 455 D CA -0.179 53.444 54.000 -0.629 0.000 0.879 455 D CB 0.873 41.585 40.800 -0.146 0.000 1.057 455 D HN 0.401 nan 8.370 nan 0.000 0.491 456 F N 2.802 122.617 119.950 -0.225 0.000 2.816 456 F HA 0.034 4.577 4.527 0.027 0.000 0.302 456 F C 1.789 177.485 175.800 -0.173 0.000 1.178 456 F CA -0.022 57.837 58.000 -0.235 0.000 1.421 456 F CB -0.059 38.755 39.000 -0.310 0.000 1.114 456 F HN 0.329 nan 8.300 nan 0.000 0.573 457 N N -0.889 117.815 118.700 0.008 0.000 2.436 457 N HA -0.050 4.749 4.740 0.098 0.000 0.178 457 N C 2.103 177.598 175.510 -0.026 0.000 1.026 457 N CA 1.826 54.878 53.050 0.004 0.000 0.880 457 N CB -0.542 37.961 38.487 0.027 0.000 1.061 457 N HN 0.262 nan 8.380 nan 0.000 0.434 458 T N -1.673 112.852 114.554 -0.049 0.000 3.014 458 T HA 0.289 4.698 4.350 0.098 0.000 0.250 458 T C 0.978 175.614 174.700 -0.107 0.000 1.060 458 T CA -0.059 62.007 62.100 -0.057 0.000 1.040 458 T CB 0.244 69.095 68.868 -0.029 0.000 0.971 458 T HN 0.136 nan 8.240 nan 0.000 0.497 459 L N 0.206 121.321 121.223 -0.181 0.000 4.496 459 L HA -0.168 4.231 4.340 0.098 0.000 0.419 459 L C -0.137 176.575 176.870 -0.262 0.000 1.139 459 L CA 0.320 55.010 54.840 -0.250 0.000 0.975 459 L CB -1.967 40.001 42.059 -0.152 0.000 2.099 459 L HN 0.487 nan 8.230 nan 0.000 0.818 460 E N 0.189 120.241 120.200 -0.247 0.000 2.383 460 E HA 0.339 4.748 4.350 0.098 0.000 0.264 460 E C 0.323 176.677 176.600 -0.410 0.000 1.050 460 E CA -0.455 55.774 56.400 -0.284 0.000 0.896 460 E CB 0.598 30.164 29.700 -0.223 0.000 0.982 460 E HN 0.082 nan 8.360 nan 0.000 0.424 461 R N 1.418 121.667 120.500 -0.418 0.000 2.368 461 R HA 0.380 4.779 4.340 0.098 0.000 0.302 461 R C -1.078 174.931 176.300 -0.485 0.000 1.002 461 R CA -0.305 55.577 56.100 -0.364 0.000 0.929 461 R CB 0.839 31.001 30.300 -0.230 0.000 1.073 461 R HN 0.491 nan 8.270 nan 0.000 0.464 462 H N 2.153 121.259 119.070 0.060 0.000 2.782 462 H HA 0.322 4.936 4.556 0.098 0.000 0.347 462 H C -2.384 173.022 175.328 0.130 0.000 1.038 462 H CA -2.131 54.000 56.048 0.138 0.000 1.255 462 H CB 1.801 31.705 29.762 0.238 0.000 1.623 462 H HN 0.404 nan 8.280 nan 0.000 0.525 463 P HA 0.065 nan 4.420 nan 0.000 0.271 463 P C -0.388 176.991 177.300 0.132 0.000 1.216 463 P CA -0.263 62.856 63.100 0.031 0.000 0.776 463 P CB 1.049 32.595 31.700 -0.256 0.000 0.881 464 K N 1.367 121.850 120.400 0.139 0.000 2.148 464 K HA 0.502 4.881 4.320 0.098 0.000 0.239 464 K C 1.481 178.264 176.600 0.305 0.000 1.018 464 K CA -0.623 55.800 56.287 0.228 0.000 0.923 464 K CB 0.411 33.049 32.500 0.230 0.000 1.117 464 K HN 0.275 nan 8.250 nan 0.000 0.477 465 A N 0.795 123.843 122.820 0.380 0.000 1.940 465 A HA -0.211 4.168 4.320 0.098 0.000 0.219 465 A C 2.135 180.032 177.584 0.522 0.000 1.176 465 A CA 2.394 54.746 52.037 0.524 0.000 0.631 465 A CB -1.005 18.252 19.000 0.428 0.000 0.814 465 A HN 0.777 nan 8.150 nan 0.000 0.446 466 S N 0.128 116.045 115.700 0.361 0.000 2.399 466 S HA 0.037 4.566 4.470 0.098 0.000 0.231 466 S C 2.062 176.929 174.600 0.445 0.000 1.022 466 S CA 1.281 59.683 58.200 0.336 0.000 0.983 466 S CB -0.693 62.705 63.200 0.330 0.000 0.803 466 S HN 0.925 nan 8.310 nan 0.000 0.480 467 A N 1.014 124.031 122.820 0.328 0.000 1.902 467 A HA -0.004 4.375 4.320 0.098 0.000 0.217 467 A C 2.011 179.691 177.584 0.160 0.000 1.181 467 A CA 1.439 53.606 52.037 0.216 0.000 0.623 467 A CB -1.177 17.793 19.000 -0.050 0.000 0.818 467 A HN 0.663 nan 8.150 nan 0.000 0.443 468 Y N -2.848 117.665 120.300 0.356 0.000 2.314 468 Y HA -0.182 4.430 4.550 0.103 0.000 0.293 468 Y C 2.212 178.358 175.900 0.410 0.000 1.129 468 Y CA 1.046 59.351 58.100 0.341 0.000 1.201 468 Y CB -0.355 38.312 38.460 0.346 0.000 0.999 468 Y HN 0.611 nan 8.280 nan 0.000 0.541 469 W N -0.024 121.473 121.300 0.329 0.000 2.358 469 W HA -0.258 4.460 4.660 0.097 0.000 0.303 469 W C 1.529 177.919 176.519 -0.215 0.000 1.208 469 W CA 1.681 58.933 57.345 -0.155 0.000 1.274 469 W CB -0.619 28.464 29.460 -0.628 0.000 1.138 469 W HN 0.009 nan 8.180 nan 0.000 0.515 470 F N 0.422 120.461 119.950 0.149 0.000 2.146 470 F HA -0.094 4.493 4.527 0.100 0.000 0.298 470 F C 2.765 178.332 175.800 -0.389 0.000 1.096 470 F CA 2.185 60.075 58.000 -0.183 0.000 1.275 470 F CB -1.153 37.785 39.000 -0.103 0.000 1.008 470 F HN -0.198 nan 8.300 nan 0.000 0.480 471 R N 0.434 120.928 120.500 -0.009 0.000 2.091 471 R HA -0.187 4.211 4.340 0.098 0.000 0.238 471 R C 1.718 177.949 176.300 -0.115 0.000 1.136 471 R CA 2.158 58.214 56.100 -0.074 0.000 0.959 471 R CB -0.424 29.919 30.300 0.071 0.000 0.856 471 R HN 0.179 nan 8.270 nan 0.000 0.437 472 D N 0.038 120.396 120.400 -0.070 0.000 2.084 472 D HA -0.205 4.494 4.640 0.098 0.000 0.194 472 D C 1.764 177.883 176.300 -0.301 0.000 0.990 472 D CA 1.200 55.137 54.000 -0.106 0.000 0.826 472 D CB -0.171 40.663 40.800 0.056 0.000 0.971 472 D HN 0.151 nan 8.370 nan 0.000 0.453 473 M N -0.070 119.194 119.600 -0.560 0.000 2.358 473 M HA -0.040 4.499 4.480 0.098 0.000 0.264 473 M C 0.935 176.910 176.300 -0.540 0.000 1.064 473 M CA 1.151 56.040 55.300 -0.685 0.000 1.093 473 M CB -0.019 31.867 32.600 -1.190 0.000 1.401 473 M HN 0.054 nan 8.290 nan 0.000 0.440 474 L N 0.265 121.180 121.223 -0.513 0.000 2.728 474 L HA 0.134 4.533 4.340 0.098 0.000 0.238 474 L C 0.706 177.248 176.870 -0.546 0.000 1.143 474 L CA -0.347 54.155 54.840 -0.563 0.000 0.937 474 L CB -0.161 41.511 42.059 -0.645 0.000 1.225 474 L HN 0.153 nan 8.230 nan 0.000 0.507 475 K N 0.096 120.266 120.400 -0.384 0.000 2.414 475 K HA 0.099 4.478 4.320 0.098 0.000 0.272 475 K C -0.662 175.744 176.600 -0.324 0.000 0.993 475 K CA -0.038 56.065 56.287 -0.307 0.000 0.964 475 K CB 0.628 33.041 32.500 -0.145 0.000 0.925 475 K HN 0.087 nan 8.250 nan 0.000 0.487 476 H N 0.000 119.041 119.070 -0.049 0.000 2.539 476 H HA 0.000 4.614 4.556 0.097 0.000 0.296 476 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 476 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496