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 3fky_1_I DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.107 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.009 0.000 0.687 22 G N 0.222 109.029 108.800 0.011 0.000 2.284 22 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.230 22 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.230 22 G C 0.286 175.191 174.900 0.009 0.000 1.021 22 G CA 0.236 45.342 45.100 0.009 0.000 0.619 22 G HN 0.362 nan 8.290 nan 0.000 0.510 23 R N -0.333 120.173 120.500 0.010 0.000 2.549 23 R HA 0.765 5.105 4.340 -0.001 0.000 0.259 23 R C -0.247 176.065 176.300 0.019 0.000 1.095 23 R CA -0.655 55.450 56.100 0.009 0.000 1.148 23 R CB 0.689 30.991 30.300 0.004 0.000 1.181 23 R HN 0.152 nan 8.270 nan 0.000 0.571 24 I N 1.398 121.980 120.570 0.019 0.000 2.608 24 I HA 0.380 4.549 4.170 -0.001 0.000 0.295 24 I C -0.422 175.722 176.117 0.044 0.000 1.049 24 I CA -0.955 60.366 61.300 0.036 0.000 1.063 24 I CB 1.982 40.000 38.000 0.029 0.000 1.248 24 I HN 0.473 nan 8.210 nan 0.000 0.424 25 I N 4.460 125.074 120.570 0.074 0.000 2.354 25 I HA 0.586 4.755 4.170 -0.001 0.000 0.292 25 I C 0.126 176.324 176.117 0.135 0.000 0.989 25 I CA -0.710 60.647 61.300 0.095 0.000 1.188 25 I CB 1.755 39.820 38.000 0.108 0.000 1.342 25 I HN 0.596 nan 8.210 nan 0.000 0.457 26 A N 4.949 127.862 122.820 0.155 0.000 2.273 26 A HA 0.539 4.858 4.320 -0.001 0.000 0.315 26 A C -0.475 177.318 177.584 0.348 0.000 1.256 26 A CA -0.487 51.688 52.037 0.230 0.000 0.851 26 A CB 0.861 20.007 19.000 0.244 0.000 1.172 26 A HN 0.699 nan 8.150 nan 0.000 0.508 27 E N 1.834 122.226 120.200 0.321 0.000 2.167 27 E HA 0.427 4.776 4.350 -0.001 0.000 0.284 27 E C -1.562 175.260 176.600 0.370 0.000 1.016 27 E CA -0.018 56.592 56.400 0.351 0.000 0.817 27 E CB 0.218 30.076 29.700 0.262 0.000 1.080 27 E HN 0.490 nan 8.360 nan 0.000 0.397 28 Y N 3.086 123.565 120.300 0.299 0.000 2.336 28 Y HA 0.339 4.888 4.550 -0.002 0.000 0.335 28 Y C -0.160 175.852 175.900 0.187 0.000 1.046 28 Y CA -0.636 57.654 58.100 0.316 0.000 1.198 28 Y CB 1.075 39.857 38.460 0.536 0.000 1.182 28 Y HN 0.237 nan 8.280 nan 0.000 0.502 29 V N 4.819 124.802 119.914 0.115 0.000 2.495 29 V HA 0.492 4.612 4.120 -0.001 0.000 0.298 29 V C -0.754 175.370 176.094 0.050 0.000 1.031 29 V CA -0.999 61.198 62.300 -0.171 0.000 0.871 29 V CB 1.032 32.536 31.823 -0.531 0.000 0.988 29 V HN 0.847 nan 8.190 nan 0.000 0.432 30 W N 4.124 125.273 121.300 -0.253 0.000 3.038 30 W HA 0.871 5.530 4.660 -0.002 0.000 0.347 30 W C -1.698 174.598 176.519 -0.372 0.000 1.219 30 W CA -1.216 55.965 57.345 -0.274 0.000 1.142 30 W CB 0.970 30.286 29.460 -0.241 0.000 1.484 30 W HN 0.372 nan 8.180 nan 0.000 0.586 31 I N 3.075 123.523 120.570 -0.204 0.000 2.392 31 I HA 0.246 4.415 4.170 -0.001 0.000 0.295 31 I C -0.068 175.928 176.117 -0.202 0.000 0.985 31 I CA -0.749 60.285 61.300 -0.443 0.000 1.221 31 I CB 1.053 38.634 38.000 -0.699 0.000 1.366 31 I HN 0.514 nan 8.210 nan 0.000 0.467 32 D N 4.036 124.239 120.400 -0.328 0.000 2.564 32 D HA 0.216 4.855 4.640 -0.001 0.000 0.273 32 D C 0.893 176.837 176.300 -0.594 0.000 1.192 32 D CA -0.704 53.119 54.000 -0.295 0.000 1.080 32 D CB 0.941 41.560 40.800 -0.302 0.000 1.160 32 D HN 0.569 nan 8.370 nan 0.000 0.607 33 G N -1.644 106.685 108.800 -0.785 0.000 3.181 33 G HA2 0.199 4.158 3.960 -0.001 0.000 0.219 33 G HA3 0.199 4.158 3.960 -0.001 0.000 0.219 33 G C 0.710 175.139 174.900 -0.785 0.000 1.182 33 G CA 0.793 44.932 45.100 -1.602 0.000 0.791 33 G HN 0.755 nan 8.290 nan 0.000 0.537 34 T N -3.576 110.708 114.554 -0.451 0.000 2.780 34 T HA 0.531 4.881 4.350 -0.001 0.000 0.263 34 T C 1.285 175.879 174.700 -0.177 0.000 0.993 34 T CA 0.219 62.182 62.100 -0.228 0.000 1.010 34 T CB 1.520 70.296 68.868 -0.154 0.000 1.642 34 T HN 0.061 nan 8.240 nan 0.000 0.587 35 G N 0.531 109.289 108.800 -0.070 0.000 3.518 35 G HA2 0.379 4.339 3.960 -0.001 0.000 0.273 35 G HA3 0.379 4.339 3.960 -0.001 0.000 0.273 35 G C -0.303 174.611 174.900 0.023 0.000 1.199 35 G CA -0.593 44.515 45.100 0.012 0.000 0.899 35 G HN 0.661 nan 8.290 nan 0.000 0.533 36 N N -0.580 118.057 118.700 -0.106 0.000 2.457 36 N HA 0.613 5.352 4.740 -0.001 0.000 0.290 36 N C -0.635 174.709 175.510 -0.276 0.000 1.232 36 N CA -0.825 52.128 53.050 -0.161 0.000 0.852 36 N CB 1.704 40.052 38.487 -0.232 0.000 1.313 36 N HN -0.205 nan 8.380 nan 0.000 0.522 37 L N 1.000 122.052 121.223 -0.285 0.000 2.421 37 L HA 0.525 4.865 4.340 -0.001 0.000 0.263 37 L C 0.424 176.958 176.870 -0.561 0.000 1.122 37 L CA -0.088 54.521 54.840 -0.384 0.000 0.804 37 L CB 0.267 42.247 42.059 -0.131 0.000 1.150 37 L HN 0.505 nan 8.230 nan 0.000 0.457 38 R N 0.821 120.753 120.500 -0.947 0.000 2.837 38 R HA 0.734 5.073 4.340 -0.001 0.000 0.271 38 R C -0.867 174.621 176.300 -1.353 0.000 0.993 38 R CA -0.644 54.742 56.100 -1.189 0.000 0.931 38 R CB 2.243 31.552 30.300 -1.651 0.000 1.206 38 R HN 0.795 nan 8.270 nan 0.000 0.474 39 S N 0.055 115.221 115.700 -0.890 0.000 2.547 39 S HA 0.645 5.114 4.470 -0.001 0.000 0.270 39 S C -1.271 173.259 174.600 -0.116 0.000 1.150 39 S CA -1.005 56.920 58.200 -0.458 0.000 0.850 39 S CB 2.582 65.659 63.200 -0.204 0.000 1.118 39 S HN 0.628 nan 8.310 nan 0.000 0.461 40 K N 0.429 120.911 120.400 0.136 0.000 2.509 40 K HA 0.818 5.137 4.320 -0.001 0.000 0.266 40 K C -0.368 176.458 176.600 0.376 0.000 0.987 40 K CA -1.176 55.221 56.287 0.183 0.000 0.868 40 K CB 1.635 34.180 32.500 0.075 0.000 1.421 40 K HN 0.877 nan 8.250 nan 0.000 0.444 41 G N 0.853 109.874 108.800 0.368 0.000 2.448 41 G HA2 0.665 4.624 3.960 -0.001 0.000 0.324 41 G HA3 0.665 4.624 3.960 -0.001 0.000 0.324 41 G C -1.192 173.897 174.900 0.316 0.000 1.203 41 G CA -1.057 44.262 45.100 0.365 0.000 0.954 41 G HN 0.716 nan 8.290 nan 0.000 0.480 42 R N -0.184 120.389 120.500 0.121 0.000 2.744 42 R HA 0.647 4.986 4.340 -0.001 0.000 0.279 42 R C -0.912 175.351 176.300 -0.063 0.000 0.977 42 R CA -0.736 55.295 56.100 -0.114 0.000 0.906 42 R CB 1.297 31.203 30.300 -0.657 0.000 1.197 42 R HN 0.352 nan 8.270 nan 0.000 0.463 43 T N 3.401 117.917 114.554 -0.063 0.000 2.907 43 T HA 0.318 4.667 4.350 -0.001 0.000 0.298 43 T C 0.132 174.787 174.700 -0.075 0.000 1.017 43 T CA -0.269 61.807 62.100 -0.040 0.000 1.118 43 T CB 0.465 69.318 68.868 -0.026 0.000 0.948 43 T HN 0.287 nan 8.240 nan 0.000 0.531 44 L N 2.739 123.935 121.223 -0.045 0.000 2.354 44 L HA 0.463 4.802 4.340 -0.001 0.000 0.269 44 L C 1.216 178.065 176.870 -0.035 0.000 1.005 44 L CA -1.180 53.628 54.840 -0.054 0.000 0.819 44 L CB 1.807 43.840 42.059 -0.043 0.000 1.311 44 L HN 0.468 nan 8.230 nan 0.000 0.423 45 K N 1.116 121.492 120.400 -0.040 0.000 2.211 45 K HA -0.026 4.294 4.320 -0.001 0.000 0.203 45 K C 0.324 176.913 176.600 -0.019 0.000 1.050 45 K CA 1.045 57.316 56.287 -0.028 0.000 0.945 45 K CB 0.097 32.579 32.500 -0.031 0.000 0.732 45 K HN 0.513 nan 8.250 nan 0.000 0.451 46 K N 0.427 120.815 120.400 -0.021 0.000 2.536 46 K HA 0.192 4.511 4.320 -0.001 0.000 0.269 46 K C -0.814 175.779 176.600 -0.012 0.000 0.965 46 K CA -0.787 55.492 56.287 -0.014 0.000 0.860 46 K CB 2.142 34.632 32.500 -0.017 0.000 1.423 46 K HN -0.209 nan 8.250 nan 0.000 0.438 47 R N 2.946 123.445 120.500 -0.001 0.000 2.583 47 R HA 0.002 4.341 4.340 -0.001 0.000 0.274 47 R C -0.261 176.032 176.300 -0.011 0.000 0.998 47 R CA -0.006 56.098 56.100 0.007 0.000 1.081 47 R CB 0.231 30.542 30.300 0.019 0.000 0.940 47 R HN 0.450 nan 8.270 nan 0.000 0.413 48 I N 4.363 124.920 120.570 -0.022 0.000 2.396 48 I HA 0.071 4.240 4.170 -0.001 0.000 0.292 48 I C 1.356 177.467 176.117 -0.010 0.000 0.999 48 I CA 0.082 61.331 61.300 -0.086 0.000 1.310 48 I CB 1.498 39.346 38.000 -0.255 0.000 1.404 48 I HN 0.819 nan 8.210 nan 0.000 0.496 49 T N -0.049 114.498 114.554 -0.010 0.000 3.004 49 T HA 0.210 4.559 4.350 -0.001 0.000 0.266 49 T C 0.382 175.142 174.700 0.101 0.000 0.986 49 T CA -0.157 61.984 62.100 0.069 0.000 0.902 49 T CB 0.153 69.043 68.868 0.037 0.000 1.118 49 T HN 0.606 nan 8.240 nan 0.000 0.522 50 S N 0.264 115.982 115.700 0.030 0.000 2.537 50 S HA 0.461 4.931 4.470 -0.001 0.000 0.271 50 S C 0.674 175.249 174.600 -0.042 0.000 1.148 50 S CA -0.964 57.283 58.200 0.078 0.000 0.868 50 S CB 0.580 63.808 63.200 0.046 0.000 1.115 50 S HN 0.158 nan 8.310 nan 0.000 0.461 51 I N 0.887 121.503 120.570 0.077 0.000 2.300 51 I HA -0.200 3.969 4.170 -0.001 0.000 0.252 51 I C 1.601 177.682 176.117 -0.059 0.000 1.119 51 I CA 1.389 62.681 61.300 -0.014 0.000 1.384 51 I CB -0.714 37.342 38.000 0.092 0.000 1.062 51 I HN 0.635 nan 8.210 nan 0.000 0.426 52 D N 1.153 121.536 120.400 -0.029 0.000 2.221 52 D HA -0.187 4.452 4.640 -0.001 0.000 0.204 52 D C 2.183 178.456 176.300 -0.046 0.000 0.982 52 D CA 1.247 55.231 54.000 -0.026 0.000 0.857 52 D CB -0.193 40.599 40.800 -0.013 0.000 0.934 52 D HN 0.581 nan 8.370 nan 0.000 0.475 53 Q N -0.241 119.511 119.800 -0.079 0.000 2.378 53 Q HA 0.091 4.430 4.340 -0.001 0.000 0.205 53 Q C 0.476 176.424 176.000 -0.086 0.000 0.954 53 Q CA 0.142 55.896 55.803 -0.083 0.000 0.901 53 Q CB 0.336 29.014 28.738 -0.100 0.000 0.981 53 Q HN 0.258 nan 8.270 nan 0.000 0.483 54 L N 3.633 124.794 121.223 -0.102 0.000 2.313 54 L HA 0.237 4.576 4.340 -0.001 0.000 0.282 54 L C -1.927 174.962 176.870 0.031 0.000 1.092 54 L CA -1.912 52.898 54.840 -0.050 0.000 0.831 54 L CB 0.194 42.186 42.059 -0.111 0.000 1.159 54 L HN -0.032 nan 8.230 nan 0.000 0.442 55 P HA 0.088 nan 4.420 nan 0.000 0.272 55 P C -0.322 177.065 177.300 0.145 0.000 1.223 55 P CA -0.395 62.731 63.100 0.044 0.000 0.784 55 P CB 0.872 32.538 31.700 -0.057 0.000 0.923 56 E N 0.091 120.364 120.200 0.122 0.000 2.428 56 E HA 0.112 4.462 4.350 -0.001 0.000 0.257 56 E C -0.729 176.025 176.600 0.258 0.000 1.197 56 E CA 0.402 56.924 56.400 0.203 0.000 0.974 56 E CB 0.330 30.124 29.700 0.157 0.000 0.976 56 E HN 0.425 nan 8.360 nan 0.000 0.463 57 W N 0.652 121.976 121.300 0.041 0.000 2.874 57 W HA 0.264 4.923 4.660 -0.001 0.000 0.403 57 W C -1.505 174.933 176.519 -0.136 0.000 1.144 57 W CA -0.442 56.836 57.345 -0.113 0.000 1.175 57 W CB 0.486 29.733 29.460 -0.355 0.000 1.483 57 W HN 0.690 nan 8.180 nan 0.000 0.591 58 N N 0.702 119.202 118.700 -0.334 0.000 3.020 58 N HA 0.622 5.361 4.740 -0.001 0.000 0.248 58 N C -1.508 173.608 175.510 -0.658 0.000 1.480 58 N CA -0.388 52.312 53.050 -0.584 0.000 0.874 58 N CB 2.663 40.685 38.487 -0.774 0.000 1.433 58 N HN 0.462 nan 8.380 nan 0.000 0.530 59 F N -2.121 117.399 119.950 -0.717 0.000 2.831 59 F HA 0.462 4.989 4.527 -0.001 0.000 0.318 59 F C -1.421 174.156 175.800 -0.372 0.000 1.174 59 F CA -1.077 56.585 58.000 -0.564 0.000 0.918 59 F CB 0.750 39.364 39.000 -0.644 0.000 1.364 59 F HN 0.293 nan 8.300 nan 0.000 0.475 60 D N 0.962 121.326 120.400 -0.061 0.000 2.453 60 D HA 0.256 4.895 4.640 -0.001 0.000 0.223 60 D C 1.283 177.574 176.300 -0.015 0.000 1.183 60 D CA 0.250 54.185 54.000 -0.110 0.000 0.933 60 D CB 1.044 41.832 40.800 -0.021 0.000 1.038 60 D HN 0.874 nan 8.370 nan 0.000 0.513 61 G N 2.312 110.939 108.800 -0.288 0.000 2.501 61 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.220 61 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.220 61 G C 1.426 176.343 174.900 0.028 0.000 1.114 61 G CA 1.017 46.057 45.100 -0.100 0.000 0.757 61 G HN 0.537 nan 8.290 nan 0.000 0.559 62 S N -0.131 115.557 115.700 -0.020 0.000 2.489 62 S HA 0.048 4.518 4.470 -0.001 0.000 0.228 62 S C 2.082 176.692 174.600 0.017 0.000 0.995 62 S CA 1.197 59.391 58.200 -0.011 0.000 0.934 62 S CB -0.035 63.145 63.200 -0.033 0.000 0.771 62 S HN 0.137 nan 8.310 nan 0.000 0.522 63 S N 1.362 117.090 115.700 0.048 0.000 2.593 63 S HA 0.107 4.577 4.470 -0.001 0.000 0.217 63 S C 1.345 175.970 174.600 0.042 0.000 0.966 63 S CA 0.705 58.931 58.200 0.042 0.000 0.914 63 S CB 0.179 63.408 63.200 0.049 0.000 0.776 63 S HN 0.906 nan 8.310 nan 0.000 0.523 64 T N -1.608 112.992 114.554 0.077 0.000 3.144 64 T HA 0.270 4.619 4.350 -0.001 0.000 0.290 64 T C 0.236 174.917 174.700 -0.032 0.000 0.966 64 T CA -0.335 61.785 62.100 0.033 0.000 0.907 64 T CB -0.200 68.747 68.868 0.131 0.000 1.152 64 T HN 0.119 nan 8.240 nan 0.000 0.532 65 N N 1.624 120.317 118.700 -0.011 0.000 2.780 65 N HA -0.167 4.573 4.740 -0.001 0.000 0.247 65 N C 0.258 175.769 175.510 0.003 0.000 1.076 65 N CA 1.013 54.045 53.050 -0.031 0.000 0.688 65 N CB -1.387 37.042 38.487 -0.097 0.000 0.957 65 N HN 0.834 nan 8.380 nan 0.000 0.551 66 Q N -1.842 118.009 119.800 0.085 0.000 2.143 66 Q HA 0.472 4.812 4.340 -0.001 0.000 0.242 66 Q C 0.073 176.133 176.000 0.101 0.000 0.790 66 Q CA 0.560 56.480 55.803 0.197 0.000 0.954 66 Q CB 1.166 30.028 28.738 0.207 0.000 1.155 66 Q HN 0.434 nan 8.270 nan 0.000 0.474 67 A N 0.849 123.679 122.820 0.017 0.000 2.594 67 A HA 0.613 4.932 4.320 -0.001 0.000 0.291 67 A C -2.468 175.056 177.584 -0.100 0.000 1.105 67 A CA -1.091 50.904 52.037 -0.069 0.000 0.694 67 A CB 0.939 19.861 19.000 -0.130 0.000 1.291 67 A HN -0.135 nan 8.150 nan 0.000 0.410 68 P HA 0.253 nan 4.420 nan 0.000 0.238 68 P C 0.701 177.863 177.300 -0.230 0.000 1.183 68 P CA 1.205 64.150 63.100 -0.258 0.000 0.813 68 P CB 0.702 32.105 31.700 -0.494 0.000 0.944 69 G N -0.024 108.637 108.800 -0.232 0.000 2.151 69 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.156 69 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.156 69 G C -0.178 174.764 174.900 0.069 0.000 1.017 69 G CA -0.118 44.957 45.100 -0.042 0.000 0.686 69 G HN 0.687 nan 8.290 nan 0.000 0.503 74 I N 2.087 122.175 120.570 -0.803 0.000 2.707 74 I HA 0.499 4.668 4.170 -0.001 0.000 0.309 74 I C -0.484 175.113 176.117 -0.867 0.000 1.001 74 I CA -0.641 60.206 61.300 -0.755 0.000 1.129 74 I CB 1.188 38.680 38.000 -0.847 0.000 1.308 74 I HN 0.165 nan 8.210 nan 0.000 0.466 75 Y N 4.093 124.196 120.300 -0.329 0.000 2.420 75 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 75 Y C -0.532 175.349 175.900 -0.031 0.000 1.094 75 Y CA -0.688 57.318 58.100 -0.158 0.000 1.126 75 Y CB 1.262 39.684 38.460 -0.063 0.000 1.217 75 Y HN 0.199 nan 8.280 nan 0.000 0.462 76 L N 3.567 124.886 121.223 0.160 0.000 2.294 76 L HA 0.470 4.810 4.340 -0.001 0.000 0.283 76 L C -0.587 176.453 176.870 0.283 0.000 1.015 76 L CA -0.595 54.366 54.840 0.203 0.000 0.831 76 L CB 1.091 43.258 42.059 0.180 0.000 1.217 76 L HN 0.467 nan 8.230 nan 0.000 0.420 77 K N 4.857 125.415 120.400 0.264 0.000 2.281 77 K HA 0.373 4.693 4.320 -0.001 0.000 0.272 77 K C -2.418 174.287 176.600 0.175 0.000 1.048 77 K CA -1.762 54.633 56.287 0.181 0.000 0.898 77 K CB 1.240 33.767 32.500 0.045 0.000 1.128 77 K HN 0.156 nan 8.250 nan 0.000 0.460 78 P HA -0.094 nan 4.420 nan 0.000 0.264 78 P C -0.066 177.279 177.300 0.075 0.000 1.183 78 P CA 0.084 63.219 63.100 0.060 0.000 0.763 78 P CB 0.933 32.638 31.700 0.009 0.000 0.807 79 V N 1.903 121.866 119.914 0.083 0.000 3.251 79 V HA 0.447 4.566 4.120 -0.001 0.000 0.239 79 V C 0.427 176.577 176.094 0.094 0.000 1.332 79 V CA 1.164 63.529 62.300 0.109 0.000 1.224 79 V CB 0.515 32.427 31.823 0.149 0.000 1.004 79 V HN 0.677 nan 8.190 nan 0.000 0.464 80 A N -0.068 122.800 122.820 0.080 0.000 2.606 80 A HA 0.821 5.140 4.320 -0.001 0.000 0.293 80 A C -1.781 175.774 177.584 -0.049 0.000 1.082 80 A CA -0.405 51.618 52.037 -0.024 0.000 0.685 80 A CB 1.686 20.683 19.000 -0.004 0.000 1.284 80 A HN 0.590 nan 8.150 nan 0.000 0.408 81 Y N -1.363 118.635 120.300 -0.504 0.000 2.571 81 Y HA 0.868 5.417 4.550 -0.002 0.000 0.341 81 Y C -1.649 173.855 175.900 -0.659 0.000 1.076 81 Y CA -1.634 56.234 58.100 -0.386 0.000 1.029 81 Y CB 0.876 39.234 38.460 -0.170 0.000 1.308 81 Y HN 0.702 nan 8.280 nan 0.000 0.461 82 Y N 0.123 120.453 120.300 0.050 0.000 2.625 82 Y HA 0.650 5.198 4.550 -0.002 0.000 0.338 82 Y C -2.764 173.233 175.900 0.161 0.000 1.123 82 Y CA -3.032 55.076 58.100 0.013 0.000 1.046 82 Y CB 1.905 40.436 38.460 0.119 0.000 1.299 82 Y HN 0.383 nan 8.280 nan 0.000 0.464 83 P HA -0.028 nan 4.420 nan 0.000 0.268 83 P C -0.684 176.878 177.300 0.437 0.000 1.204 83 P CA 0.127 63.395 63.100 0.279 0.000 0.768 83 P CB 0.547 32.253 31.700 0.009 0.000 0.842 84 D N 4.950 125.590 120.400 0.400 0.000 2.338 84 D HA 0.064 4.704 4.640 -0.001 0.000 0.255 84 D C -1.545 174.791 176.300 0.061 0.000 1.237 84 D CA -1.934 52.263 54.000 0.328 0.000 0.883 84 D CB 0.760 41.752 40.800 0.319 0.000 1.087 84 D HN 0.150 nan 8.370 nan 0.000 0.485 85 P HA -0.027 nan 4.420 nan 0.000 0.226 85 P C 0.771 177.522 177.300 -0.914 0.000 1.153 85 P CA 0.759 63.278 63.100 -0.968 0.000 0.777 85 P CB 0.086 30.971 31.700 -1.359 0.000 0.794 86 F N -0.518 119.296 119.950 -0.227 0.000 2.222 86 F HA 0.178 4.704 4.527 -0.001 0.000 0.285 86 F C 2.478 178.224 175.800 -0.090 0.000 1.068 86 F CA 0.631 58.544 58.000 -0.146 0.000 1.265 86 F CB -0.845 38.119 39.000 -0.061 0.000 1.087 86 F HN -0.338 nan 8.300 nan 0.000 0.511 87 R N 0.503 121.107 120.500 0.173 0.000 2.189 87 R HA 0.051 4.391 4.340 -0.001 0.000 0.218 87 R C 0.603 176.937 176.300 0.056 0.000 1.074 87 R CA 0.273 56.443 56.100 0.116 0.000 0.991 87 R CB -0.220 30.173 30.300 0.155 0.000 0.883 87 R HN 0.268 nan 8.270 nan 0.000 0.457 88 R N -1.638 118.869 120.500 0.012 0.000 3.596 88 R HA -0.289 4.050 4.340 -0.001 0.000 0.573 88 R C 0.883 177.260 176.300 0.127 0.000 0.241 88 R CA 0.968 57.087 56.100 0.032 0.000 1.773 88 R CB -1.526 28.720 30.300 -0.090 0.000 0.930 88 R HN 0.491 nan 8.270 nan 0.000 0.597 89 G N -0.061 108.824 108.800 0.143 0.000 2.566 89 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.280 89 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.280 89 G C -0.067 174.912 174.900 0.131 0.000 1.225 89 G CA 0.699 45.869 45.100 0.116 0.000 0.966 89 G HN 0.716 nan 8.290 nan 0.000 0.560 90 D N 1.940 122.399 120.400 0.098 0.000 2.319 90 D HA 0.116 4.755 4.640 -0.001 0.000 0.230 90 D C 0.944 177.314 176.300 0.116 0.000 1.094 90 D CA -0.026 54.031 54.000 0.095 0.000 0.856 90 D CB -0.273 40.567 40.800 0.066 0.000 0.915 90 D HN 0.296 nan 8.370 nan 0.000 0.517 91 N N 1.191 119.972 118.700 0.136 0.000 2.482 91 N HA 0.212 4.951 4.740 -0.001 0.000 0.260 91 N C 0.308 175.942 175.510 0.205 0.000 1.236 91 N CA 0.012 53.154 53.050 0.154 0.000 0.938 91 N CB 1.850 40.426 38.487 0.149 0.000 1.128 91 N HN 0.189 nan 8.380 nan 0.000 0.448 92 I N -1.673 119.029 120.570 0.220 0.000 2.894 92 I HA 0.433 4.602 4.170 -0.001 0.000 0.302 92 I C -1.483 174.809 176.117 0.292 0.000 1.188 92 I CA -0.783 60.682 61.300 0.275 0.000 1.014 92 I CB 2.105 40.267 38.000 0.270 0.000 1.242 92 I HN 0.032 nan 8.210 nan 0.000 0.430 93 V N 5.850 125.976 119.914 0.354 0.000 2.435 93 V HA 0.460 4.580 4.120 -0.001 0.000 0.290 93 V C -0.184 176.057 176.094 0.245 0.000 1.030 93 V CA -0.574 61.914 62.300 0.314 0.000 0.881 93 V CB 1.634 33.715 31.823 0.429 0.000 0.983 93 V HN 0.521 nan 8.190 nan 0.000 0.445 94 V N 5.900 125.850 119.914 0.059 0.000 2.350 94 V HA 0.353 4.472 4.120 -0.001 0.000 0.285 94 V C -0.297 175.753 176.094 -0.074 0.000 1.014 94 V CA -0.585 61.659 62.300 -0.092 0.000 0.831 94 V CB 1.556 33.030 31.823 -0.582 0.000 1.000 94 V HN 0.678 nan 8.190 nan 0.000 0.433 95 L N 5.750 127.008 121.223 0.060 0.000 2.369 95 L HA 0.710 5.049 4.340 -0.001 0.000 0.279 95 L C 0.391 177.311 176.870 0.083 0.000 1.108 95 L CA 0.342 55.234 54.840 0.088 0.000 0.852 95 L CB 0.481 42.656 42.059 0.194 0.000 1.169 95 L HN 0.746 nan 8.230 nan 0.000 0.452 96 A N 4.804 127.699 122.820 0.124 0.000 2.350 96 A HA 0.903 5.223 4.320 -0.001 0.000 0.324 96 A C -0.395 177.304 177.584 0.191 0.000 1.118 96 A CA -0.214 51.927 52.037 0.174 0.000 0.783 96 A CB 1.126 20.284 19.000 0.265 0.000 1.236 96 A HN 1.015 nan 8.150 nan 0.000 0.457 97 A N 0.555 123.495 122.820 0.201 0.000 2.293 97 A HA 0.550 4.869 4.320 -0.001 0.000 0.302 97 A C -0.137 177.556 177.584 0.181 0.000 1.119 97 A CA -0.312 51.825 52.037 0.166 0.000 0.823 97 A CB 0.175 19.305 19.000 0.216 0.000 1.097 97 A HN 0.979 nan 8.150 nan 0.000 0.491 98 C N 1.590 120.898 119.300 0.013 0.000 2.285 98 C HA 0.558 5.017 4.460 -0.001 0.000 0.335 98 C C -0.606 174.269 174.990 -0.191 0.000 1.267 98 C CA -0.227 58.800 59.018 0.015 0.000 1.762 98 C CB -1.892 25.883 27.740 0.058 0.000 2.365 98 C HN 0.674 nan 8.230 nan 0.000 0.527 99 Y N 2.661 122.969 120.300 0.012 0.000 2.393 99 Y HA 0.348 4.897 4.550 -0.001 0.000 0.341 99 Y C 0.801 176.704 175.900 0.005 0.000 0.988 99 Y CA -0.647 57.444 58.100 -0.014 0.000 1.078 99 Y CB 0.971 39.406 38.460 -0.042 0.000 1.203 99 Y HN 0.627 nan 8.280 nan 0.000 0.453 100 N N 2.267 121.014 118.700 0.079 0.000 2.288 100 N HA -0.059 4.680 4.740 -0.001 0.000 0.237 100 N C 0.774 176.324 175.510 0.067 0.000 1.311 100 N CA 0.040 53.123 53.050 0.054 0.000 0.909 100 N CB 0.473 38.961 38.487 0.003 0.000 1.167 100 N HN 0.749 nan 8.380 nan 0.000 0.476 101 N N 0.637 119.373 118.700 0.060 0.000 2.520 101 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 101 N C -0.044 175.418 175.510 -0.080 0.000 1.068 101 N CA 0.760 53.788 53.050 -0.037 0.000 0.911 101 N CB -0.173 38.341 38.487 0.046 0.000 0.961 101 N HN 0.422 nan 8.380 nan 0.000 0.446 102 D N 0.648 121.027 120.400 -0.036 0.000 2.178 102 D HA -0.017 4.622 4.640 -0.001 0.000 0.202 102 D C 1.646 177.916 176.300 -0.050 0.000 0.974 102 D CA 1.752 55.730 54.000 -0.036 0.000 0.841 102 D CB -0.391 40.400 40.800 -0.016 0.000 0.953 102 D HN 0.532 nan 8.370 nan 0.000 0.478 103 G N -0.064 108.712 108.800 -0.039 0.000 2.218 103 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 103 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 103 G C 0.543 175.487 174.900 0.074 0.000 0.994 103 G CA 0.361 45.440 45.100 -0.036 0.000 0.637 103 G HN 0.496 nan 8.290 nan 0.000 0.505 104 T N 0.555 115.144 114.554 0.057 0.000 2.913 104 T HA 0.550 4.900 4.350 -0.001 0.000 0.297 104 T C -2.612 172.103 174.700 0.024 0.000 1.029 104 T CA -1.354 60.773 62.100 0.044 0.000 1.104 104 T CB 1.869 70.737 68.868 0.001 0.000 0.964 104 T HN 0.086 nan 8.240 nan 0.000 0.532 105 P HA 0.192 nan 4.420 nan 0.000 0.271 105 P C 0.176 177.337 177.300 -0.232 0.000 1.233 105 P CA -0.343 62.489 63.100 -0.446 0.000 0.764 105 P CB 0.180 31.655 31.700 -0.375 0.000 0.825 106 N N 3.126 121.689 118.700 -0.228 0.000 2.226 106 N HA -0.154 4.585 4.740 -0.001 0.000 0.232 106 N C 1.253 176.693 175.510 -0.117 0.000 1.255 106 N CA 0.660 53.647 53.050 -0.104 0.000 0.855 106 N CB 0.475 38.946 38.487 -0.026 0.000 1.095 106 N HN 0.217 nan 8.380 nan 0.000 0.444 107 K N 0.863 121.173 120.400 -0.150 0.000 2.097 107 K HA -0.233 4.086 4.320 -0.001 0.000 0.214 107 K C 0.874 177.193 176.600 -0.469 0.000 1.052 107 K CA 1.846 57.900 56.287 -0.389 0.000 0.932 107 K CB -0.326 31.712 32.500 -0.770 0.000 0.716 107 K HN 0.554 nan 8.250 nan 0.000 0.455 108 F N 0.191 120.053 119.950 -0.148 0.000 2.660 108 F HA 0.124 4.651 4.527 -0.001 0.000 0.302 108 F C 0.585 176.060 175.800 -0.542 0.000 1.103 108 F CA -0.632 57.150 58.000 -0.362 0.000 1.340 108 F CB 0.005 38.871 39.000 -0.223 0.000 1.048 108 F HN -0.081 nan 8.300 nan 0.000 0.551 109 N N 0.863 119.415 118.700 -0.247 0.000 2.437 109 N HA 0.014 4.754 4.740 -0.001 0.000 0.243 109 N C 0.235 175.686 175.510 -0.099 0.000 1.041 109 N CA 0.218 53.120 53.050 -0.247 0.000 0.940 109 N CB 0.106 38.408 38.487 -0.309 0.000 1.133 109 N HN 0.156 nan 8.380 nan 0.000 0.506 110 H N 2.175 121.237 119.070 -0.013 0.000 2.652 110 H HA 0.160 4.716 4.556 -0.001 0.000 0.274 110 H C 1.466 176.740 175.328 -0.090 0.000 1.021 110 H CA -0.102 55.963 56.048 0.028 0.000 1.187 110 H CB 0.470 30.331 29.762 0.165 0.000 1.505 110 H HN 0.565 nan 8.280 nan 0.000 0.530 111 R N 0.259 120.580 120.500 -0.297 0.000 2.075 111 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 111 R C 1.905 178.128 176.300 -0.129 0.000 1.126 111 R CA 1.281 56.991 56.100 -0.650 0.000 0.963 111 R CB -0.009 29.766 30.300 -0.875 0.000 0.858 111 R HN 0.263 nan 8.270 nan 0.000 0.435 112 H N 0.362 119.374 119.070 -0.096 0.000 2.293 112 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 112 H C 1.886 177.238 175.328 0.041 0.000 1.082 112 H CA 2.209 58.270 56.048 0.022 0.000 1.308 112 H CB -0.085 29.705 29.762 0.047 0.000 1.375 112 H HN 0.245 nan 8.280 nan 0.000 0.495 113 E N 0.266 120.486 120.200 0.034 0.000 2.049 113 E HA -0.195 4.154 4.350 -0.001 0.000 0.198 113 E C 2.318 178.875 176.600 -0.072 0.000 1.007 113 E CA 1.645 58.031 56.400 -0.023 0.000 0.809 113 E CB -0.681 29.045 29.700 0.042 0.000 0.749 113 E HN 0.557 nan 8.360 nan 0.000 0.450 114 A N 0.787 123.594 122.820 -0.022 0.000 1.883 114 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 114 A C 2.479 179.999 177.584 -0.106 0.000 1.186 114 A CA 2.477 54.460 52.037 -0.091 0.000 0.624 114 A CB -1.255 17.829 19.000 0.139 0.000 0.822 114 A HN 0.413 nan 8.150 nan 0.000 0.444 115 A N -0.035 122.837 122.820 0.088 0.000 1.903 115 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 115 A C 2.080 179.698 177.584 0.056 0.000 1.191 115 A CA 2.231 54.375 52.037 0.178 0.000 0.638 115 A CB -0.615 18.434 19.000 0.081 0.000 0.823 115 A HN 0.602 nan 8.150 nan 0.000 0.451 116 K N -0.716 119.626 120.400 -0.096 0.000 2.034 116 K HA -0.184 4.135 4.320 -0.001 0.000 0.214 116 K C 1.917 178.498 176.600 -0.031 0.000 1.051 116 K CA 1.786 58.022 56.287 -0.084 0.000 0.931 116 K CB -0.507 31.920 32.500 -0.121 0.000 0.715 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 L N -0.213 120.957 121.223 -0.088 0.000 2.017 117 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 117 L C 2.319 179.234 176.870 0.075 0.000 1.073 117 L CA 1.271 56.083 54.840 -0.046 0.000 0.745 117 L CB -0.352 41.592 42.059 -0.191 0.000 0.894 117 L HN 0.088 nan 8.230 nan 0.000 0.432 118 F N -0.389 119.676 119.950 0.191 0.000 2.171 118 F HA -0.175 4.351 4.527 -0.001 0.000 0.300 118 F C 2.507 178.399 175.800 0.154 0.000 1.090 118 F CA 0.928 59.051 58.000 0.205 0.000 1.293 118 F CB -1.206 37.916 39.000 0.204 0.000 1.013 118 F HN 0.028 nan 8.300 nan 0.000 0.486 119 A N 0.066 123.043 122.820 0.262 0.000 1.898 119 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 119 A C 2.474 180.109 177.584 0.086 0.000 1.181 119 A CA 1.662 53.791 52.037 0.152 0.000 0.620 119 A CB -1.283 17.774 19.000 0.096 0.000 0.819 119 A HN 0.283 nan 8.150 nan 0.000 0.442 120 A N -0.847 121.990 122.820 0.029 0.000 1.865 120 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 120 A C 1.740 179.222 177.584 -0.171 0.000 1.191 120 A CA 1.489 53.452 52.037 -0.124 0.000 0.623 120 A CB -0.850 18.000 19.000 -0.251 0.000 0.826 120 A HN 0.665 nan 8.150 nan 0.000 0.444 121 H N -0.593 118.536 119.070 0.097 0.000 2.568 121 H HA 0.178 4.733 4.556 -0.001 0.000 0.302 121 H C 1.081 176.481 175.328 0.119 0.000 1.065 121 H CA 0.179 56.287 56.048 0.101 0.000 1.140 121 H CB 0.068 29.899 29.762 0.115 0.000 1.474 121 H HN 0.564 nan 8.280 nan 0.000 0.545 122 K N 0.560 121.070 120.400 0.183 0.000 2.127 122 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 122 K C 1.265 177.938 176.600 0.121 0.000 1.050 122 K CA 1.922 58.301 56.287 0.152 0.000 0.929 122 K CB 0.171 32.734 32.500 0.105 0.000 0.715 122 K HN 0.250 nan 8.250 nan 0.000 0.457 123 D N 0.362 120.819 120.400 0.095 0.000 2.178 123 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 123 D C 1.670 177.996 176.300 0.043 0.000 0.980 123 D CA 1.117 55.152 54.000 0.059 0.000 0.842 123 D CB -0.069 40.756 40.800 0.042 0.000 0.948 123 D HN 0.263 nan 8.370 nan 0.000 0.472 124 E N 0.461 120.705 120.200 0.075 0.000 2.208 124 E HA -0.057 4.292 4.350 -0.001 0.000 0.193 124 E C -0.235 176.348 176.600 -0.028 0.000 0.988 124 E CA 0.241 56.653 56.400 0.019 0.000 0.828 124 E CB 0.036 29.766 29.700 0.050 0.000 0.763 124 E HN 0.253 nan 8.360 nan 0.000 0.478 125 E N 0.316 120.539 120.200 0.038 0.000 2.240 125 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 125 E C -0.710 175.862 176.600 -0.047 0.000 1.385 125 E CA 0.130 56.552 56.400 0.037 0.000 0.686 125 E CB -1.852 27.826 29.700 -0.037 0.000 1.125 125 E HN 0.384 nan 8.360 nan 0.000 0.359 126 I N -0.634 119.952 120.570 0.026 0.000 2.752 126 I HA 0.116 4.285 4.170 -0.001 0.000 0.287 126 I C 0.656 176.756 176.117 -0.028 0.000 1.188 126 I CA 0.287 61.511 61.300 -0.127 0.000 1.427 126 I CB 0.191 38.095 38.000 -0.160 0.000 1.365 126 I HN 0.058 nan 8.210 nan 0.000 0.585 127 W N 5.519 126.521 121.300 -0.497 0.000 2.666 127 W HA 0.610 5.270 4.660 -0.000 0.000 0.334 127 W C -0.766 175.369 176.519 -0.639 0.000 1.051 127 W CA -1.029 56.065 57.345 -0.419 0.000 1.224 127 W CB 1.087 30.425 29.460 -0.203 0.000 1.405 127 W HN 0.184 nan 8.180 nan 0.000 0.513 128 F N 0.794 120.811 119.950 0.113 0.000 2.593 128 F HA 0.799 5.325 4.527 -0.002 0.000 0.320 128 F C 0.692 176.459 175.800 -0.055 0.000 1.060 128 F CA -1.440 56.567 58.000 0.012 0.000 0.940 128 F CB 2.189 41.190 39.000 0.002 0.000 1.268 128 F HN 0.314 nan 8.300 nan 0.000 0.475 129 G N 2.371 111.241 108.800 0.117 0.000 2.719 129 G HA2 0.603 4.562 3.960 -0.001 0.000 0.284 129 G HA3 0.603 4.562 3.960 -0.001 0.000 0.284 129 G C -1.680 173.216 174.900 -0.007 0.000 1.488 129 G CA -0.584 44.516 45.100 0.000 0.000 1.139 129 G HN 0.519 nan 8.290 nan 0.000 0.552 130 L N 1.395 122.595 121.223 -0.038 0.000 2.325 130 L HA 0.507 4.846 4.340 -0.001 0.000 0.279 130 L C 0.001 176.800 176.870 -0.120 0.000 1.054 130 L CA -0.757 54.033 54.840 -0.083 0.000 0.804 130 L CB 2.009 43.981 42.059 -0.145 0.000 1.200 130 L HN 0.502 nan 8.230 nan 0.000 0.436 131 E N 2.454 122.584 120.200 -0.118 0.000 2.103 131 E HA 0.174 4.523 4.350 -0.001 0.000 0.254 131 E C -0.841 175.608 176.600 -0.253 0.000 0.940 131 E CA -0.525 55.773 56.400 -0.169 0.000 0.771 131 E CB 1.442 31.070 29.700 -0.120 0.000 1.153 131 E HN 0.312 nan 8.360 nan 0.000 0.428 132 Q N 3.110 122.645 119.800 -0.442 0.000 2.323 132 Q HA 0.075 4.415 4.340 -0.001 0.000 0.257 132 Q C -0.804 175.058 176.000 -0.230 0.000 1.022 132 Q CA 0.253 55.783 55.803 -0.455 0.000 0.919 132 Q CB 0.498 28.671 28.738 -0.941 0.000 1.220 132 Q HN 0.333 nan 8.270 nan 0.000 0.427 133 E N 3.479 123.642 120.200 -0.062 0.000 2.242 133 E HA 0.445 4.794 4.350 -0.001 0.000 0.275 133 E C -1.048 175.624 176.600 0.120 0.000 1.002 133 E CA -0.711 55.680 56.400 -0.015 0.000 0.841 133 E CB 1.083 30.736 29.700 -0.077 0.000 1.109 133 E HN 0.659 nan 8.360 nan 0.000 0.394 134 Y N -2.059 118.188 120.300 -0.088 0.000 2.670 134 Y HA 0.655 5.204 4.550 -0.001 0.000 0.334 134 Y C -0.872 174.969 175.900 -0.099 0.000 1.185 134 Y CA -1.165 56.803 58.100 -0.220 0.000 1.053 134 Y CB 1.426 39.587 38.460 -0.499 0.000 1.298 134 Y HN 0.201 nan 8.280 nan 0.000 0.459 135 T N 2.579 117.123 114.554 -0.017 0.000 2.886 135 T HA 0.541 4.891 4.350 -0.001 0.000 0.292 135 T C -0.818 173.922 174.700 0.067 0.000 1.012 135 T CA -0.746 61.336 62.100 -0.029 0.000 0.982 135 T CB 1.410 70.284 68.868 0.010 0.000 1.018 135 T HN 0.622 nan 8.240 nan 0.000 0.451 136 L N 2.628 123.821 121.223 -0.051 0.000 2.357 136 L HA 0.669 5.009 4.340 -0.001 0.000 0.273 136 L C -0.900 175.854 176.870 -0.193 0.000 1.080 136 L CA -0.604 54.216 54.840 -0.032 0.000 0.803 136 L CB 0.611 42.646 42.059 -0.040 0.000 1.174 136 L HN 0.576 nan 8.230 nan 0.000 0.443 137 F N -0.491 119.421 119.950 -0.064 0.000 2.601 137 F HA 0.286 4.813 4.527 -0.002 0.000 0.309 137 F C 0.240 176.086 175.800 0.078 0.000 1.089 137 F CA -0.945 57.030 58.000 -0.042 0.000 0.940 137 F CB 1.695 40.637 39.000 -0.097 0.000 1.273 137 F HN 0.397 nan 8.300 nan 0.000 0.450 138 D N 1.242 121.792 120.400 0.250 0.000 2.370 138 D HA 0.010 4.649 4.640 -0.001 0.000 0.235 138 D C 1.221 177.593 176.300 0.120 0.000 1.228 138 D CA 0.296 54.426 54.000 0.217 0.000 0.884 138 D CB 0.540 41.461 40.800 0.203 0.000 1.201 138 D HN 0.361 nan 8.370 nan 0.000 0.456 139 M N 0.704 120.291 119.600 -0.022 0.000 2.446 139 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 139 M C 0.591 176.689 176.300 -0.337 0.000 1.066 139 M CA 1.190 56.343 55.300 -0.244 0.000 1.087 139 M CB -0.520 31.813 32.600 -0.445 0.000 1.406 139 M HN 0.416 nan 8.290 nan 0.000 0.459 140 Y N -0.313 120.011 120.300 0.041 0.000 2.607 140 Y HA 0.146 4.695 4.550 -0.001 0.000 0.266 140 Y C 0.299 176.215 175.900 0.027 0.000 1.178 140 Y CA -0.948 57.163 58.100 0.018 0.000 1.226 140 Y CB -0.157 38.305 38.460 0.002 0.000 1.144 140 Y HN 0.255 nan 8.280 nan 0.000 0.528 141 D N 0.493 120.985 120.400 0.154 0.000 2.945 141 D HA -0.180 4.460 4.640 -0.001 0.000 0.225 141 D C -1.031 175.430 176.300 0.270 0.000 1.158 141 D CA 1.093 55.179 54.000 0.143 0.000 0.805 141 D CB -0.738 40.066 40.800 0.007 0.000 1.098 141 D HN 0.384 nan 8.370 nan 0.000 0.426 142 D N -0.420 120.121 120.400 0.235 0.000 2.228 142 D HA 0.345 4.984 4.640 -0.001 0.000 0.247 142 D C 0.743 176.883 176.300 -0.266 0.000 0.995 142 D CA -0.648 53.376 54.000 0.040 0.000 0.903 142 D CB 1.665 42.438 40.800 -0.046 0.000 1.205 142 D HN -0.210 nan 8.370 nan 0.000 0.459 143 V N 1.891 121.323 119.914 -0.803 0.000 2.644 143 V HA -0.187 3.932 4.120 -0.001 0.000 0.305 143 V C 0.234 175.794 176.094 -0.891 0.000 1.053 143 V CA 0.250 61.669 62.300 -1.468 0.000 1.186 143 V CB -0.522 29.971 31.823 -2.217 0.000 0.895 143 V HN 0.442 nan 8.190 nan 0.000 0.490 144 Y N 4.586 124.407 120.300 -0.799 0.000 2.677 144 Y HA 0.372 4.922 4.550 -0.001 0.000 0.335 144 Y C 1.327 176.998 175.900 -0.382 0.000 1.162 144 Y CA 1.284 59.145 58.100 -0.399 0.000 1.483 144 Y CB 0.140 38.461 38.460 -0.233 0.000 1.209 144 Y HN 0.973 nan 8.280 nan 0.000 0.528 145 G N 3.577 111.889 108.800 -0.813 0.000 2.176 145 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.253 145 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.253 145 G C -0.226 174.444 174.900 -0.383 0.000 0.979 145 G CA -0.098 44.621 45.100 -0.634 0.000 0.641 145 G HN 0.609 nan 8.290 nan 0.000 0.530 146 W N 1.727 122.641 121.300 -0.644 0.000 2.216 146 W HA 0.547 5.206 4.660 -0.002 0.000 0.326 146 W C -1.493 174.829 176.519 -0.328 0.000 1.319 146 W CA -1.971 55.072 57.345 -0.504 0.000 1.213 146 W CB -0.471 28.672 29.460 -0.529 0.000 1.171 146 W HN -0.012 nan 8.180 nan 0.000 0.557 147 P HA -0.156 nan 4.420 nan 0.000 0.264 147 P C -0.418 176.835 177.300 -0.078 0.000 1.156 147 P CA 0.664 63.721 63.100 -0.073 0.000 0.756 147 P CB 0.300 31.954 31.700 -0.076 0.000 0.764 148 K N 2.736 123.094 120.400 -0.070 0.000 2.382 148 K HA 0.281 4.600 4.320 -0.001 0.000 0.286 148 K C 1.378 177.930 176.600 -0.079 0.000 1.062 148 K CA 0.322 56.561 56.287 -0.079 0.000 1.000 148 K CB -0.472 31.986 32.500 -0.069 0.000 0.954 148 K HN 0.796 nan 8.250 nan 0.000 0.470 149 G N 2.381 111.121 108.800 -0.101 0.000 2.245 149 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 149 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 149 G C 0.504 175.328 174.900 -0.127 0.000 0.985 149 G CA 0.201 45.243 45.100 -0.096 0.000 0.625 149 G HN 0.855 nan 8.290 nan 0.000 0.536 150 G N -1.365 107.345 108.800 -0.149 0.000 3.234 150 G HA2 0.714 4.673 3.960 -0.001 0.000 0.159 150 G HA3 0.714 4.673 3.960 -0.001 0.000 0.159 150 G C -0.905 173.760 174.900 -0.391 0.000 1.175 150 G CA -0.688 44.322 45.100 -0.151 0.000 0.900 150 G HN 0.493 nan 8.290 nan 0.000 0.621 151 Y N 0.076 120.345 120.300 -0.052 0.000 2.562 151 Y HA 0.492 5.041 4.550 -0.001 0.000 0.345 151 Y C -1.948 173.765 175.900 -0.311 0.000 1.045 151 Y CA -1.547 56.414 58.100 -0.231 0.000 1.028 151 Y CB 2.186 40.626 38.460 -0.034 0.000 1.297 151 Y HN 0.360 nan 8.280 nan 0.000 0.463 152 P HA 0.242 nan 4.420 nan 0.000 0.282 152 P C -0.437 176.894 177.300 0.051 0.000 1.286 152 P CA -0.314 62.629 63.100 -0.262 0.000 0.777 152 P CB 0.464 31.809 31.700 -0.592 0.000 1.184 153 A N 0.447 123.368 122.820 0.168 0.000 2.409 153 A HA 0.338 4.657 4.320 -0.001 0.000 0.246 153 A C -1.997 175.743 177.584 0.261 0.000 1.099 153 A CA -0.681 51.457 52.037 0.169 0.000 0.789 153 A CB -1.903 17.165 19.000 0.114 0.000 1.053 153 A HN 0.429 nan 8.150 nan 0.000 0.503 154 P HA 0.201 nan 4.420 nan 0.000 0.274 154 P C -0.518 176.862 177.300 0.132 0.000 1.237 154 P CA -0.316 62.779 63.100 -0.008 0.000 0.793 154 P CB 0.341 31.966 31.700 -0.124 0.000 0.977 155 Q N 0.188 120.041 119.800 0.088 0.000 2.414 155 Q HA 0.271 4.610 4.340 -0.001 0.000 0.288 155 Q C 1.092 177.128 176.000 0.061 0.000 1.086 155 Q CA 1.461 57.415 55.803 0.253 0.000 0.943 155 Q CB -0.119 28.709 28.738 0.150 0.000 1.282 155 Q HN 0.836 nan 8.270 nan 0.000 0.438 156 G N 1.265 110.088 108.800 0.038 0.000 3.898 156 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.196 156 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.196 156 G C -1.713 173.108 174.900 -0.131 0.000 1.322 156 G CA 0.054 45.115 45.100 -0.064 0.000 0.942 156 G HN 0.633 nan 8.290 nan 0.000 0.400 157 P HA 0.265 nan 4.420 nan 0.000 0.249 157 P C 0.511 177.577 177.300 -0.389 0.000 1.229 157 P CA 0.586 63.447 63.100 -0.399 0.000 0.788 157 P CB -0.047 31.333 31.700 -0.533 0.000 1.072 158 Y N -1.386 118.928 120.300 0.023 0.000 2.441 158 Y HA 0.104 4.654 4.550 -0.001 0.000 0.288 158 Y C 1.365 177.235 175.900 -0.050 0.000 1.118 158 Y CA -0.723 57.363 58.100 -0.023 0.000 1.215 158 Y CB -1.225 37.245 38.460 0.017 0.000 1.118 158 Y HN -0.168 nan 8.280 nan 0.000 0.547 159 Y N 1.085 121.405 120.300 0.033 0.000 2.745 159 Y HA 0.067 4.617 4.550 -0.000 0.000 0.335 159 Y C 0.784 176.648 175.900 -0.060 0.000 1.212 159 Y CA -0.624 57.455 58.100 -0.035 0.000 1.535 159 Y CB -0.105 38.345 38.460 -0.016 0.000 1.220 159 Y HN 0.358 nan 8.280 nan 0.000 0.531 160 C N 4.388 123.338 119.300 -0.583 0.000 4.356 160 C HA -0.198 4.262 4.460 -0.001 0.000 0.296 160 C C 1.319 176.184 174.990 -0.209 0.000 1.424 160 C CA 0.464 59.207 59.018 -0.459 0.000 2.000 160 C CB -2.395 25.002 27.740 -0.573 0.000 1.262 160 C HN 1.300 nan 8.230 nan 0.000 0.789 161 G N -0.382 108.317 108.800 -0.168 0.000 2.614 161 G HA2 0.451 4.410 3.960 -0.001 0.000 0.239 161 G HA3 0.451 4.410 3.960 -0.001 0.000 0.239 161 G C -0.433 174.428 174.900 -0.065 0.000 1.240 161 G CA 0.658 45.701 45.100 -0.095 0.000 0.842 161 G HN 1.659 nan 8.290 nan 0.000 0.584 162 V N 0.279 120.166 119.914 -0.046 0.000 2.852 162 V HA 0.852 4.972 4.120 -0.001 0.000 0.300 162 V C -0.083 175.995 176.094 -0.026 0.000 1.205 162 V CA 0.908 63.196 62.300 -0.020 0.000 0.940 162 V CB 1.357 33.176 31.823 -0.006 0.000 1.047 162 V HN 2.590 nan 8.190 nan 0.000 0.429 163 G N 3.805 112.594 108.800 -0.018 0.000 2.465 163 G HA2 0.494 4.453 3.960 -0.001 0.000 0.681 163 G HA3 0.494 4.453 3.960 -0.001 0.000 0.681 163 G C 0.477 175.355 174.900 -0.037 0.000 1.340 163 G CA 0.047 45.133 45.100 -0.024 0.000 0.884 163 G HN 2.144 nan 8.290 nan 0.000 0.650 164 A N 0.144 122.947 122.820 -0.028 0.000 1.903 164 A HA 0.158 4.478 4.320 -0.001 0.000 0.219 164 A C 2.668 180.201 177.584 -0.085 0.000 1.191 164 A CA 3.031 55.049 52.037 -0.033 0.000 0.638 164 A CB -0.785 18.210 19.000 -0.007 0.000 0.823 164 A HN 2.368 nan 8.150 nan 0.000 0.451 165 G N -1.736 107.020 108.800 -0.073 0.000 2.880 165 G HA2 0.068 4.027 3.960 -0.001 0.000 0.209 165 G HA3 0.068 4.027 3.960 -0.001 0.000 0.209 165 G C 1.277 176.085 174.900 -0.154 0.000 1.157 165 G CA 0.381 45.423 45.100 -0.096 0.000 0.779 165 G HN 0.431 nan 8.290 nan 0.000 0.539 166 K N -0.185 120.140 120.400 -0.125 0.000 2.400 166 K HA 0.259 4.578 4.320 -0.001 0.000 0.194 166 K C -0.171 176.406 176.600 -0.038 0.000 1.033 166 K CA 0.130 56.401 56.287 -0.026 0.000 1.021 166 K CB 1.027 33.485 32.500 -0.071 0.000 0.808 166 K HN 0.207 nan 8.250 nan 0.000 0.505 167 V N 0.568 120.315 119.914 -0.279 0.000 3.048 167 V HA 0.334 4.453 4.120 -0.001 0.000 0.303 167 V C -1.979 173.931 176.094 -0.306 0.000 1.214 167 V CA -0.978 61.193 62.300 -0.215 0.000 0.984 167 V CB 2.075 33.876 31.823 -0.038 0.000 1.054 167 V HN 0.040 nan 8.190 nan 0.000 0.430 168 Y N 2.845 123.324 120.300 0.300 0.000 2.361 168 Y HA 0.660 5.209 4.550 -0.001 0.000 0.337 168 Y C 0.574 176.753 175.900 0.464 0.000 0.965 168 Y CA -0.120 58.206 58.100 0.377 0.000 1.091 168 Y CB 2.011 40.678 38.460 0.346 0.000 1.182 168 Y HN 1.052 nan 8.280 nan 0.000 0.450 169 A N 2.209 125.291 122.820 0.437 0.000 2.930 169 A HA -0.273 4.046 4.320 -0.001 0.000 0.273 169 A C 1.882 179.397 177.584 -0.116 0.000 1.435 169 A CA 1.108 53.209 52.037 0.108 0.000 0.780 169 A CB -1.757 17.146 19.000 -0.160 0.000 1.034 169 A HN 0.943 nan 8.150 nan 0.000 0.562 170 R N 0.283 120.804 120.500 0.035 0.000 2.127 170 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 170 R C 1.864 178.021 176.300 -0.238 0.000 1.134 170 R CA 2.135 58.162 56.100 -0.121 0.000 0.975 170 R CB -0.299 30.079 30.300 0.129 0.000 0.865 170 R HN 0.843 nan 8.270 nan 0.000 0.447 171 D N 0.272 120.583 120.400 -0.149 0.000 2.144 171 D HA -0.251 4.388 4.640 -0.001 0.000 0.199 171 D C 1.920 178.010 176.300 -0.349 0.000 0.984 171 D CA 0.899 54.827 54.000 -0.121 0.000 0.834 171 D CB -0.536 40.306 40.800 0.070 0.000 0.955 171 D HN 0.212 nan 8.370 nan 0.000 0.465 172 M N 0.201 119.326 119.600 -0.792 0.000 2.099 172 M HA -0.108 4.371 4.480 -0.001 0.000 0.262 172 M C 1.970 177.904 176.300 -0.609 0.000 1.067 172 M CA 0.891 55.468 55.300 -1.205 0.000 1.124 172 M CB -0.354 31.382 32.600 -1.440 0.000 1.353 172 M HN -0.070 nan 8.290 nan 0.000 0.410 173 I N 1.387 121.579 120.570 -0.629 0.000 2.194 173 I HA -0.289 3.880 4.170 -0.001 0.000 0.246 173 I C 2.430 178.385 176.117 -0.270 0.000 1.093 173 I CA 1.479 62.430 61.300 -0.580 0.000 1.355 173 I CB -0.786 36.491 38.000 -1.205 0.000 1.046 173 I HN 0.334 nan 8.210 nan 0.000 0.413 174 E N 0.136 120.200 120.200 -0.225 0.000 2.072 174 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 174 E C 2.361 178.934 176.600 -0.046 0.000 0.985 174 E CA 1.299 57.664 56.400 -0.059 0.000 0.801 174 E CB -0.400 29.268 29.700 -0.054 0.000 0.750 174 E HN 0.486 nan 8.360 nan 0.000 0.452 175 A N 1.664 124.433 122.820 -0.085 0.000 1.917 175 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 175 A C 2.143 179.676 177.584 -0.085 0.000 1.182 175 A CA 1.939 53.942 52.037 -0.057 0.000 0.633 175 A CB -0.977 18.045 19.000 0.038 0.000 0.819 175 A HN 0.395 nan 8.150 nan 0.000 0.448 176 H N -2.238 116.728 119.070 -0.173 0.000 2.321 176 H HA -0.212 4.343 4.556 -0.001 0.000 0.300 176 H C 1.990 177.237 175.328 -0.134 0.000 1.087 176 H CA 2.090 58.022 56.048 -0.193 0.000 1.319 176 H CB -0.498 29.102 29.762 -0.269 0.000 1.379 176 H HN 0.678 nan 8.280 nan 0.000 0.501 177 Y N 1.180 121.320 120.300 -0.267 0.000 2.069 177 Y HA -0.345 4.206 4.550 0.001 0.000 0.278 177 Y C 2.900 178.643 175.900 -0.263 0.000 1.175 177 Y CA 1.397 59.345 58.100 -0.254 0.000 1.134 177 Y CB 0.007 38.400 38.460 -0.112 0.000 0.965 177 Y HN 0.191 nan 8.280 nan 0.000 0.498 178 R N 0.324 120.758 120.500 -0.110 0.000 2.080 178 R HA -0.203 4.137 4.340 -0.001 0.000 0.236 178 R C 2.520 178.670 176.300 -0.251 0.000 1.137 178 R CA 1.567 57.546 56.100 -0.203 0.000 0.943 178 R CB -1.118 29.066 30.300 -0.195 0.000 0.846 178 R HN 0.482 nan 8.270 nan 0.000 0.431 179 A N 0.034 122.618 122.820 -0.393 0.000 1.873 179 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 179 A C 2.462 179.733 177.584 -0.521 0.000 1.193 179 A CA 1.994 53.638 52.037 -0.655 0.000 0.629 179 A CB -1.275 17.160 19.000 -0.942 0.000 0.826 179 A HN 0.524 nan 8.150 nan 0.000 0.447 180 C N -0.938 118.134 119.300 -0.379 0.000 2.413 180 C HA -0.075 4.384 4.460 -0.001 0.000 0.276 180 C C 2.671 177.639 174.990 -0.037 0.000 1.248 180 C CA 1.063 60.006 59.018 -0.126 0.000 1.742 180 C CB -1.609 25.997 27.740 -0.222 0.000 2.017 180 C HN 0.625 nan 8.230 nan 0.000 0.481 181 L N -0.754 120.442 121.223 -0.045 0.000 2.046 181 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 181 L C 2.513 179.379 176.870 -0.007 0.000 1.077 181 L CA 1.842 56.669 54.840 -0.021 0.000 0.747 181 L CB -0.818 41.198 42.059 -0.072 0.000 0.896 181 L HN 0.396 nan 8.230 nan 0.000 0.432 182 Y N 0.757 120.958 120.300 -0.166 0.000 2.165 182 Y HA -0.293 4.255 4.550 -0.004 0.000 0.286 182 Y C 2.418 178.269 175.900 -0.082 0.000 1.155 182 Y CA 1.488 59.499 58.100 -0.148 0.000 1.164 182 Y CB -0.123 38.201 38.460 -0.227 0.000 0.978 182 Y HN 0.115 nan 8.280 nan 0.000 0.513 183 A N -0.279 122.611 122.820 0.117 0.000 2.168 183 A HA 0.178 4.498 4.320 -0.001 0.000 0.215 183 A C 1.948 179.619 177.584 0.144 0.000 1.152 183 A CA 1.119 53.269 52.037 0.187 0.000 0.716 183 A CB -1.402 17.818 19.000 0.367 0.000 0.794 183 A HN 1.037 nan 8.150 nan 0.000 0.465 184 G N -1.401 107.430 108.800 0.053 0.000 2.136 184 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.242 184 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.242 184 G C 0.134 175.076 174.900 0.071 0.000 0.989 184 G CA 0.234 45.359 45.100 0.041 0.000 0.682 184 G HN 0.442 nan 8.290 nan 0.000 0.522 185 L N -0.321 120.933 121.223 0.052 0.000 2.483 185 L HA 0.270 4.610 4.340 -0.001 0.000 0.275 185 L C 1.243 178.126 176.870 0.023 0.000 1.220 185 L CA -0.121 54.729 54.840 0.016 0.000 0.833 185 L CB 0.422 42.457 42.059 -0.040 0.000 1.102 185 L HN 0.085 nan 8.230 nan 0.000 0.490 186 E N 2.397 122.606 120.200 0.015 0.000 2.515 186 E HA 0.141 4.491 4.350 -0.001 0.000 0.315 186 E C -0.254 176.362 176.600 0.027 0.000 1.523 186 E CA 0.047 56.450 56.400 0.004 0.000 1.704 186 E CB -0.368 29.312 29.700 -0.033 0.000 1.395 186 E HN 0.315 nan 8.360 nan 0.000 0.490 187 I N 1.282 121.885 120.570 0.054 0.000 2.363 187 I HA 0.001 4.170 4.170 -0.001 0.000 0.292 187 I C 1.183 177.356 176.117 0.094 0.000 1.075 187 I CA 0.242 61.589 61.300 0.079 0.000 1.333 187 I CB 0.618 38.653 38.000 0.059 0.000 1.415 187 I HN 0.286 nan 8.210 nan 0.000 0.502 188 S N 5.369 121.103 115.700 0.058 0.000 2.446 188 S HA 0.351 4.820 4.470 -0.001 0.000 0.225 188 S C 0.717 175.351 174.600 0.058 0.000 1.016 188 S CA 0.389 58.620 58.200 0.052 0.000 0.943 188 S CB 0.107 63.318 63.200 0.017 0.000 0.786 188 S HN 0.874 nan 8.310 nan 0.000 0.508 189 G N -0.207 108.581 108.800 -0.021 0.000 2.328 189 G HA2 0.531 4.490 3.960 -0.001 0.000 0.295 189 G HA3 0.531 4.490 3.960 -0.001 0.000 0.295 189 G C -2.022 172.769 174.900 -0.182 0.000 1.413 189 G CA -0.613 44.443 45.100 -0.074 0.000 0.817 189 G HN 0.388 nan 8.290 nan 0.000 0.546 190 I N 0.628 121.106 120.570 -0.153 0.000 2.994 190 I HA 0.703 4.872 4.170 -0.001 0.000 0.306 190 I C -1.362 174.800 176.117 0.074 0.000 1.195 190 I CA -1.006 60.266 61.300 -0.046 0.000 1.001 190 I CB 2.512 40.402 38.000 -0.184 0.000 1.244 190 I HN 0.915 nan 8.210 nan 0.000 0.437 191 N N 4.419 123.213 118.700 0.158 0.000 2.745 191 N HA 0.435 5.175 4.740 -0.001 0.000 0.256 191 N C -1.796 173.755 175.510 0.069 0.000 1.268 191 N CA -0.709 52.391 53.050 0.083 0.000 0.887 191 N CB 1.826 40.273 38.487 -0.067 0.000 1.575 191 N HN 0.604 nan 8.380 nan 0.000 0.496 192 A N 1.224 123.911 122.820 -0.222 0.000 2.366 192 A HA 0.359 4.679 4.320 -0.001 0.000 0.272 192 A C 0.372 177.679 177.584 -0.461 0.000 1.135 192 A CA -0.239 51.351 52.037 -0.746 0.000 0.804 192 A CB 0.379 18.783 19.000 -0.993 0.000 1.064 192 A HN 0.671 nan 8.150 nan 0.000 0.499 193 E N 1.159 121.119 120.200 -0.401 0.000 2.602 193 E HA 0.256 4.606 4.350 -0.001 0.000 0.255 193 E C 1.447 178.070 176.600 0.038 0.000 1.268 193 E CA -0.504 55.834 56.400 -0.103 0.000 1.007 193 E CB 0.915 30.555 29.700 -0.100 0.000 1.208 193 E HN 0.302 nan 8.360 nan 0.000 0.584 194 V N 0.569 120.579 119.914 0.160 0.000 2.323 194 V HA -0.118 4.001 4.120 -0.001 0.000 0.244 194 V C 1.595 177.839 176.094 0.250 0.000 1.041 194 V CA 1.195 63.627 62.300 0.220 0.000 1.025 194 V CB -0.209 31.698 31.823 0.141 0.000 0.656 194 V HN 0.560 nan 8.190 nan 0.000 0.451 195 M N 2.035 121.752 119.600 0.195 0.000 2.219 195 M HA 0.234 4.713 4.480 -0.001 0.000 0.353 195 M C -2.437 173.894 176.300 0.051 0.000 1.304 195 M CA -1.544 53.906 55.300 0.249 0.000 1.115 195 M CB 1.142 33.898 32.600 0.260 0.000 1.664 195 M HN -0.007 nan 8.290 nan 0.000 0.459 196 P HA 0.019 nan 4.420 nan 0.000 0.266 196 P C -0.346 177.029 177.300 0.125 0.000 1.195 196 P CA 0.507 63.458 63.100 -0.249 0.000 0.768 196 P CB 0.454 31.749 31.700 -0.674 0.000 0.838 197 S N -0.353 115.465 115.700 0.197 0.000 3.521 197 S HA -0.282 4.188 4.470 -0.001 0.000 0.328 197 S C 0.046 174.601 174.600 -0.074 0.000 1.165 197 S CA 0.808 59.083 58.200 0.125 0.000 0.941 197 S CB -2.588 60.620 63.200 0.013 0.000 0.951 197 S HN 0.781 nan 8.310 nan 0.000 0.539 198 Q N -0.374 119.293 119.800 -0.221 0.000 2.337 198 Q HA 0.682 5.021 4.340 -0.001 0.000 0.266 198 Q C -1.218 174.488 176.000 -0.490 0.000 1.023 198 Q CA -0.841 54.803 55.803 -0.265 0.000 0.829 198 Q CB 1.059 29.700 28.738 -0.161 0.000 1.306 198 Q HN 0.482 nan 8.270 nan 0.000 0.449 199 W N 1.191 122.109 121.300 -0.638 0.000 3.017 199 W HA 0.524 5.184 4.660 0.000 0.000 0.341 199 W C -0.625 175.510 176.519 -0.639 0.000 1.180 199 W CA -0.537 56.419 57.345 -0.647 0.000 1.097 199 W CB 1.633 30.656 29.460 -0.727 0.000 1.468 199 W HN 0.558 nan 8.180 nan 0.000 0.584 200 E N 1.086 121.301 120.200 0.024 0.000 2.314 200 E HA 0.528 4.878 4.350 -0.001 0.000 0.272 200 E C -1.755 175.018 176.600 0.289 0.000 0.884 200 E CA -0.798 55.646 56.400 0.073 0.000 0.753 200 E CB 1.900 31.584 29.700 -0.027 0.000 1.213 200 E HN 0.282 nan 8.360 nan 0.000 0.432 201 F N 0.506 120.581 119.950 0.208 0.000 2.576 201 F HA 0.601 5.128 4.527 0.000 0.000 0.313 201 F C -1.195 174.620 175.800 0.026 0.000 1.078 201 F CA -0.874 57.172 58.000 0.077 0.000 0.921 201 F CB 1.305 40.364 39.000 0.099 0.000 1.232 201 F HN 0.211 nan 8.300 nan 0.000 0.459 202 Q N 2.003 121.857 119.800 0.091 0.000 2.337 202 Q HA 0.735 5.074 4.340 -0.001 0.000 0.266 202 Q C -1.390 174.667 176.000 0.095 0.000 1.023 202 Q CA -1.024 54.779 55.803 0.001 0.000 0.829 202 Q CB 2.801 31.529 28.738 -0.017 0.000 1.306 202 Q HN 0.659 nan 8.270 nan 0.000 0.449 203 V N 1.584 121.529 119.914 0.052 0.000 2.444 203 V HA 0.973 5.092 4.120 -0.001 0.000 0.294 203 V C 0.108 176.201 176.094 -0.001 0.000 1.022 203 V CA -0.218 62.121 62.300 0.064 0.000 0.850 203 V CB 1.291 33.177 31.823 0.105 0.000 0.992 203 V HN 0.890 nan 8.190 nan 0.000 0.426 204 G N 5.832 114.620 108.800 -0.022 0.000 2.321 204 G HA2 0.482 4.441 3.960 -0.001 0.000 0.298 204 G HA3 0.482 4.441 3.960 -0.001 0.000 0.298 204 G C -3.603 171.237 174.900 -0.099 0.000 1.385 204 G CA -0.730 44.331 45.100 -0.065 0.000 0.856 204 G HN 0.500 nan 8.290 nan 0.000 0.584 205 P HA 0.664 nan 4.420 nan 0.000 0.286 205 P C -0.560 176.551 177.300 -0.315 0.000 1.261 205 P CA -0.509 62.453 63.100 -0.231 0.000 0.821 205 P CB 1.415 32.906 31.700 -0.347 0.000 1.013 206 C N 0.750 119.923 119.300 -0.212 0.000 2.667 206 C HA 0.640 5.099 4.460 -0.001 0.000 0.323 206 C C -0.046 174.842 174.990 -0.170 0.000 1.214 206 C CA -0.211 58.696 59.018 -0.185 0.000 1.721 206 C CB 1.809 29.520 27.740 -0.049 0.000 2.275 206 C HN 0.506 nan 8.230 nan 0.000 0.491 207 T N 1.567 116.033 114.554 -0.147 0.000 2.767 207 T HA 0.562 4.911 4.350 -0.001 0.000 0.284 207 T C 0.932 175.578 174.700 -0.090 0.000 0.973 207 T CA 0.763 62.834 62.100 -0.048 0.000 0.996 207 T CB 1.124 69.996 68.868 0.006 0.000 0.927 207 T HN 1.397 nan 8.240 nan 0.000 0.456 208 G N 3.583 112.272 108.800 -0.185 0.000 2.692 208 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.339 208 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.339 208 G C 1.062 175.369 174.900 -0.989 0.000 1.226 208 G CA 0.455 44.951 45.100 -1.008 0.000 0.979 208 G HN 0.607 nan 8.290 nan 0.000 0.549 209 I N 2.236 122.470 120.570 -0.559 0.000 2.493 209 I HA -0.052 4.117 4.170 -0.001 0.000 0.254 209 I C 2.371 178.543 176.117 0.092 0.000 1.160 209 I CA 2.083 63.372 61.300 -0.019 0.000 1.445 209 I CB -1.217 36.899 38.000 0.194 0.000 1.086 209 I HN 0.379 nan 8.210 nan 0.000 0.433 210 D N 0.055 120.465 120.400 0.016 0.000 2.149 210 D HA -0.244 4.396 4.640 -0.001 0.000 0.198 210 D C 2.046 178.378 176.300 0.054 0.000 0.990 210 D CA 1.050 55.085 54.000 0.059 0.000 0.839 210 D CB -0.099 40.710 40.800 0.014 0.000 0.948 210 D HN 0.173 nan 8.370 nan 0.000 0.460 211 M N 0.724 120.335 119.600 0.018 0.000 2.065 211 M HA -0.082 4.397 4.480 -0.001 0.000 0.259 211 M C 2.063 178.322 176.300 -0.069 0.000 1.071 211 M CA 2.114 57.408 55.300 -0.010 0.000 1.109 211 M CB -1.029 31.569 32.600 -0.003 0.000 1.313 211 M HN 0.019 nan 8.290 nan 0.000 0.408 212 G N -0.492 108.268 108.800 -0.066 0.000 2.491 212 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 212 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 212 G C 1.240 176.090 174.900 -0.084 0.000 1.180 212 G CA 1.304 46.231 45.100 -0.288 0.000 0.774 212 G HN 0.503 nan 8.290 nan 0.000 0.562 213 D N 0.443 120.978 120.400 0.225 0.000 2.126 213 D HA -0.126 4.513 4.640 -0.001 0.000 0.190 213 D C 2.699 179.108 176.300 0.181 0.000 1.001 213 D CA 1.250 55.437 54.000 0.311 0.000 0.841 213 D CB -0.397 40.597 40.800 0.323 0.000 0.949 213 D HN 0.426 nan 8.370 nan 0.000 0.446 214 Q N -0.510 119.348 119.800 0.097 0.000 2.119 214 Q HA -0.097 4.242 4.340 -0.001 0.000 0.201 214 Q C 2.265 178.239 176.000 -0.043 0.000 0.972 214 Q CA 0.459 56.263 55.803 0.001 0.000 0.847 214 Q CB -0.157 28.590 28.738 0.015 0.000 0.903 214 Q HN 0.204 nan 8.270 nan 0.000 0.433 215 L N -0.242 120.939 121.223 -0.070 0.000 2.017 215 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 215 L C 1.747 178.530 176.870 -0.144 0.000 1.073 215 L CA 1.766 56.534 54.840 -0.120 0.000 0.745 215 L CB -0.757 41.124 42.059 -0.296 0.000 0.894 215 L HN 0.242 nan 8.230 nan 0.000 0.432 216 W N -1.122 120.094 121.300 -0.140 0.000 2.338 216 W HA -0.277 4.382 4.660 -0.002 0.000 0.304 216 W C 2.541 178.989 176.519 -0.119 0.000 1.212 216 W CA 0.903 58.170 57.345 -0.130 0.000 1.264 216 W CB -0.241 29.143 29.460 -0.127 0.000 1.142 216 W HN 0.115 nan 8.180 nan 0.000 0.512 217 M N -0.222 119.393 119.600 0.026 0.000 2.117 217 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 217 M C 2.280 178.327 176.300 -0.422 0.000 1.065 217 M CA 1.912 57.032 55.300 -0.300 0.000 1.114 217 M CB -1.774 30.451 32.600 -0.624 0.000 1.361 217 M HN 0.097 nan 8.290 nan 0.000 0.408 218 A N 0.032 122.725 122.820 -0.212 0.000 1.908 218 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 218 A C 2.275 179.924 177.584 0.108 0.000 1.181 218 A CA 1.719 53.715 52.037 -0.068 0.000 0.627 218 A CB -0.625 18.381 19.000 0.009 0.000 0.818 218 A HN 0.473 nan 8.150 nan 0.000 0.445 219 R N -2.186 118.399 120.500 0.141 0.000 2.081 219 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 219 R C 2.180 178.654 176.300 0.291 0.000 1.131 219 R CA 1.702 57.931 56.100 0.214 0.000 0.960 219 R CB -0.594 29.773 30.300 0.112 0.000 0.856 219 R HN 0.741 nan 8.270 nan 0.000 0.436 220 Y N 0.727 121.104 120.300 0.128 0.000 2.081 220 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 220 Y C 1.871 177.931 175.900 0.267 0.000 1.163 220 Y CA 1.620 59.790 58.100 0.117 0.000 1.135 220 Y CB -0.265 38.165 38.460 -0.049 0.000 0.970 220 Y HN -0.099 nan 8.280 nan 0.000 0.498 221 F N -0.211 119.798 119.950 0.098 0.000 2.120 221 F HA -0.257 4.270 4.527 0.001 0.000 0.300 221 F C 2.265 178.156 175.800 0.152 0.000 1.095 221 F CA 1.230 59.320 58.000 0.150 0.000 1.249 221 F CB -1.555 37.512 39.000 0.111 0.000 0.995 221 F HN 0.235 nan 8.300 nan 0.000 0.480 222 L N -0.095 121.272 121.223 0.239 0.000 1.955 222 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 222 L C 2.700 179.454 176.870 -0.193 0.000 1.072 222 L CA 2.047 56.739 54.840 -0.247 0.000 0.755 222 L CB -1.300 40.342 42.059 -0.696 0.000 0.888 222 L HN 0.152 nan 8.230 nan 0.000 0.432 223 H N -0.775 118.228 119.070 -0.112 0.000 2.321 223 H HA -0.217 4.338 4.556 -0.001 0.000 0.295 223 H C 2.413 177.626 175.328 -0.192 0.000 1.102 223 H CA 2.079 58.054 56.048 -0.122 0.000 1.266 223 H CB -0.058 29.658 29.762 -0.076 0.000 1.363 223 H HN 0.190 nan 8.280 nan 0.000 0.492 224 R N 1.031 121.427 120.500 -0.174 0.000 2.075 224 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 224 R C 2.452 178.541 176.300 -0.351 0.000 1.126 224 R CA 1.209 57.042 56.100 -0.445 0.000 0.963 224 R CB -1.067 28.659 30.300 -0.958 0.000 0.858 224 R HN 0.179 nan 8.270 nan 0.000 0.435 225 V N 0.484 120.360 119.914 -0.064 0.000 2.453 225 V HA -0.017 4.102 4.120 -0.001 0.000 0.247 225 V C 1.964 178.151 176.094 0.156 0.000 1.048 225 V CA 1.816 64.228 62.300 0.187 0.000 1.049 225 V CB -0.421 31.623 31.823 0.368 0.000 0.672 225 V HN 0.465 nan 8.190 nan 0.000 0.457 226 A N -0.752 122.080 122.820 0.020 0.000 2.019 226 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 226 A C 1.982 179.612 177.584 0.077 0.000 1.164 226 A CA 1.711 53.755 52.037 0.011 0.000 0.644 226 A CB -0.528 18.390 19.000 -0.136 0.000 0.805 226 A HN 0.683 nan 8.150 nan 0.000 0.449 227 E N -0.023 120.176 120.200 -0.002 0.000 2.114 227 E HA -0.257 4.093 4.350 -0.001 0.000 0.199 227 E C 1.754 178.346 176.600 -0.014 0.000 1.008 227 E CA 1.638 58.018 56.400 -0.033 0.000 0.810 227 E CB -0.246 29.393 29.700 -0.102 0.000 0.739 227 E HN 0.759 nan 8.360 nan 0.000 0.456 228 E N -0.629 119.573 120.200 0.003 0.000 2.401 228 E HA -0.135 4.214 4.350 -0.001 0.000 0.199 228 E C 0.959 177.391 176.600 -0.281 0.000 1.023 228 E CA 0.599 56.922 56.400 -0.130 0.000 0.859 228 E CB 0.012 29.613 29.700 -0.165 0.000 0.780 228 E HN 0.300 nan 8.360 nan 0.000 0.523 229 F N -0.674 119.233 119.950 -0.071 0.000 2.661 229 F HA 0.289 4.815 4.527 -0.001 0.000 0.306 229 F C 1.378 177.149 175.800 -0.047 0.000 1.094 229 F CA -0.046 57.917 58.000 -0.062 0.000 1.254 229 F CB 1.135 40.068 39.000 -0.112 0.000 1.040 229 F HN -0.046 nan 8.300 nan 0.000 0.562 230 G N 2.001 110.850 108.800 0.081 0.000 2.283 230 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.280 230 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.280 230 G C 0.018 174.949 174.900 0.052 0.000 1.029 230 G CA 0.069 45.196 45.100 0.044 0.000 0.840 230 G HN 0.391 nan 8.290 nan 0.000 0.505 231 I N 0.026 120.600 120.570 0.007 0.000 2.354 231 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 231 I C 0.595 176.689 176.117 -0.039 0.000 0.989 231 I CA -0.692 60.561 61.300 -0.078 0.000 1.188 231 I CB 1.387 39.205 38.000 -0.303 0.000 1.342 231 I HN -0.053 nan 8.210 nan 0.000 0.457 232 K N 6.363 126.772 120.400 0.015 0.000 2.205 232 K HA 0.550 4.870 4.320 -0.001 0.000 0.279 232 K C -0.752 175.856 176.600 0.014 0.000 1.027 232 K CA -0.524 55.778 56.287 0.025 0.000 0.932 232 K CB 1.650 34.172 32.500 0.036 0.000 1.032 232 K HN 0.437 nan 8.250 nan 0.000 0.466 233 I N 1.343 121.879 120.570 -0.057 0.000 2.359 233 I HA 0.064 4.234 4.170 -0.001 0.000 0.294 233 I C 0.002 176.009 176.117 -0.183 0.000 0.987 233 I CA -0.088 61.090 61.300 -0.203 0.000 1.225 233 I CB 1.811 39.483 38.000 -0.547 0.000 1.366 233 I HN 0.445 nan 8.210 nan 0.000 0.466 234 S N 5.769 121.366 115.700 -0.172 0.000 2.530 234 S HA 0.458 4.927 4.470 -0.001 0.000 0.322 234 S C -0.018 174.488 174.600 -0.155 0.000 1.085 234 S CA -0.473 57.666 58.200 -0.101 0.000 1.096 234 S CB 0.319 63.501 63.200 -0.030 0.000 0.988 234 S HN 0.436 nan 8.310 nan 0.000 0.466 235 F N 3.189 123.198 119.950 0.099 0.000 2.645 235 F HA 0.262 4.788 4.527 -0.002 0.000 0.300 235 F C 1.408 177.262 175.800 0.090 0.000 1.115 235 F CA -0.407 57.645 58.000 0.085 0.000 1.355 235 F CB -0.059 38.965 39.000 0.040 0.000 1.026 235 F HN 0.640 nan 8.300 nan 0.000 0.536 236 H N 2.571 121.724 119.070 0.138 0.000 2.815 236 H HA 0.046 4.601 4.556 -0.001 0.000 0.350 236 H C -1.771 173.618 175.328 0.103 0.000 1.080 236 H CA -1.214 54.894 56.048 0.101 0.000 1.433 236 H CB 1.607 31.395 29.762 0.043 0.000 1.432 236 H HN -0.024 nan 8.280 nan 0.000 0.592 237 P HA -0.015 nan 4.420 nan 0.000 0.229 237 P C -0.275 177.146 177.300 0.201 0.000 1.160 237 P CA 1.118 64.245 63.100 0.044 0.000 0.777 237 P CB 0.410 32.073 31.700 -0.061 0.000 0.814 238 K N -0.911 119.779 120.400 0.483 0.000 2.984 238 K HA 0.258 4.577 4.320 -0.001 0.000 0.211 238 K C -2.414 174.358 176.600 0.287 0.000 1.174 238 K CA -1.725 54.779 56.287 0.362 0.000 0.978 238 K CB 0.197 32.870 32.500 0.289 0.000 1.212 238 K HN -0.199 nan 8.250 nan 0.000 0.589 239 P HA -0.080 nan 4.420 nan 0.000 0.218 239 P C -0.390 176.921 177.300 0.018 0.000 1.149 239 P CA 0.625 63.758 63.100 0.055 0.000 0.817 239 P CB 0.472 32.266 31.700 0.157 0.000 0.785 240 L N -0.216 121.046 121.223 0.065 0.000 2.381 240 L HA 0.311 4.650 4.340 -0.001 0.000 0.274 240 L C 0.134 177.145 176.870 0.235 0.000 0.988 240 L CA -1.003 53.896 54.840 0.098 0.000 0.824 240 L CB 2.231 44.279 42.059 -0.018 0.000 1.263 240 L HN -0.145 nan 8.230 nan 0.000 0.410 241 K N 2.408 122.938 120.400 0.216 0.000 2.258 241 K HA 0.610 4.929 4.320 -0.001 0.000 0.264 241 K C 0.442 177.214 176.600 0.286 0.000 1.007 241 K CA 0.151 56.566 56.287 0.213 0.000 0.941 241 K CB 1.042 33.636 32.500 0.156 0.000 0.966 241 K HN 0.821 nan 8.250 nan 0.000 0.480 242 G N 1.617 110.536 108.800 0.199 0.000 2.358 242 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.198 242 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.198 242 G C -0.542 174.395 174.900 0.063 0.000 1.220 242 G CA -0.280 44.898 45.100 0.131 0.000 1.187 242 G HN 0.557 nan 8.290 nan 0.000 0.544 243 D N 0.210 120.553 120.400 -0.095 0.000 2.350 243 D HA 0.185 4.824 4.640 -0.001 0.000 0.213 243 D C 0.543 176.783 176.300 -0.101 0.000 1.031 243 D CA -0.079 53.836 54.000 -0.142 0.000 0.861 243 D CB -0.015 40.633 40.800 -0.253 0.000 0.926 243 D HN 0.365 nan 8.370 nan 0.000 0.520 244 W N 2.084 123.436 121.300 0.086 0.000 2.264 244 W HA 0.075 4.734 4.660 -0.001 0.000 0.331 244 W C 0.992 177.568 176.519 0.096 0.000 1.364 244 W CA -0.783 56.633 57.345 0.119 0.000 1.253 244 W CB -0.012 29.567 29.460 0.197 0.000 1.215 244 W HN -0.233 nan 8.180 nan 0.000 0.561 245 N N 1.701 120.591 118.700 0.317 0.000 2.345 245 N HA 0.101 4.840 4.740 -0.001 0.000 0.243 245 N C 0.651 176.271 175.510 0.183 0.000 1.246 245 N CA 0.583 53.748 53.050 0.193 0.000 0.863 245 N CB 0.448 39.024 38.487 0.148 0.000 1.096 245 N HN 0.549 nan 8.380 nan 0.000 0.446 246 G N -0.558 108.330 108.800 0.145 0.000 2.535 246 G HA2 0.573 4.533 3.960 -0.001 0.000 0.282 246 G HA3 0.573 4.533 3.960 -0.001 0.000 0.282 246 G C -1.065 173.899 174.900 0.108 0.000 1.350 246 G CA -0.223 44.961 45.100 0.141 0.000 1.039 246 G HN 0.649 nan 8.290 nan 0.000 0.509 247 A N -0.930 121.952 122.820 0.104 0.000 2.335 247 A HA 0.789 5.108 4.320 -0.001 0.000 0.304 247 A C 0.182 177.806 177.584 0.068 0.000 1.118 247 A CA 0.109 52.188 52.037 0.070 0.000 0.757 247 A CB 1.333 20.382 19.000 0.082 0.000 1.188 247 A HN 1.389 nan 8.150 nan 0.000 0.460 248 G N -0.767 108.054 108.800 0.034 0.000 2.597 248 G HA2 0.495 4.454 3.960 -0.001 0.000 0.317 248 G HA3 0.495 4.454 3.960 -0.001 0.000 0.317 248 G C -0.625 174.277 174.900 0.004 0.000 1.230 248 G CA -0.338 44.800 45.100 0.065 0.000 0.996 248 G HN 1.223 nan 8.290 nan 0.000 0.490 249 C N 1.322 120.641 119.300 0.032 0.000 3.414 249 C HA 0.429 4.888 4.460 -0.001 0.000 0.208 249 C C 0.415 175.426 174.990 0.035 0.000 1.422 249 C CA -0.751 58.241 59.018 -0.044 0.000 1.437 249 C CB -2.274 25.394 27.740 -0.119 0.000 1.850 249 C HN 0.774 nan 8.230 nan 0.000 0.481 250 H N 2.242 121.270 119.070 -0.070 0.000 3.231 250 H HA 0.083 4.638 4.556 -0.001 0.000 0.280 250 H C 0.870 176.166 175.328 -0.053 0.000 0.901 250 H CA 0.490 56.515 56.048 -0.038 0.000 1.414 250 H CB 0.636 30.401 29.762 0.005 0.000 1.433 250 H HN 0.775 nan 8.280 nan 0.000 0.549 251 A N 5.516 128.362 122.820 0.043 0.000 2.269 251 A HA 0.128 4.447 4.320 -0.001 0.000 0.302 251 A C 0.204 177.830 177.584 0.070 0.000 1.266 251 A CA -0.856 51.199 52.037 0.030 0.000 0.894 251 A CB 0.237 19.227 19.000 -0.017 0.000 1.147 251 A HN 0.721 nan 8.150 nan 0.000 0.537 252 N N 1.401 120.130 118.700 0.048 0.000 2.479 252 N HA 0.513 5.252 4.740 -0.001 0.000 0.285 252 N C -0.815 174.647 175.510 -0.080 0.000 1.075 252 N CA -0.042 52.993 53.050 -0.026 0.000 0.967 252 N CB 1.925 40.339 38.487 -0.122 0.000 1.137 252 N HN 0.339 nan 8.380 nan 0.000 0.472 253 V N 0.456 120.153 119.914 -0.361 0.000 2.876 253 V HA 0.696 4.815 4.120 -0.001 0.000 0.312 253 V C -0.265 175.599 176.094 -0.383 0.000 1.085 253 V CA -0.775 61.252 62.300 -0.454 0.000 0.945 253 V CB 1.935 33.359 31.823 -0.663 0.000 1.017 253 V HN 0.860 nan 8.190 nan 0.000 0.428 254 S N 1.267 116.845 115.700 -0.204 0.000 2.556 254 S HA 0.708 5.178 4.470 -0.001 0.000 0.280 254 S C -0.695 173.815 174.600 -0.149 0.000 1.141 254 S CA -0.186 57.977 58.200 -0.061 0.000 0.883 254 S CB 1.986 65.203 63.200 0.028 0.000 1.103 254 S HN 1.199 nan 8.310 nan 0.000 0.453 255 T N -0.130 114.364 114.554 -0.101 0.000 2.948 255 T HA 0.518 4.867 4.350 -0.001 0.000 0.285 255 T C 1.045 175.586 174.700 -0.266 0.000 1.019 255 T CA -0.837 61.154 62.100 -0.181 0.000 1.013 255 T CB 1.513 70.327 68.868 -0.091 0.000 1.117 255 T HN 0.792 nan 8.240 nan 0.000 0.533 256 K N 0.550 120.768 120.400 -0.305 0.000 2.074 256 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 256 K C 2.010 178.471 176.600 -0.230 0.000 1.048 256 K CA 2.170 58.270 56.287 -0.312 0.000 0.926 256 K CB -0.255 32.103 32.500 -0.237 0.000 0.713 256 K HN 0.797 nan 8.250 nan 0.000 0.444 257 E N 0.289 120.342 120.200 -0.244 0.000 2.085 257 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 257 E C 2.048 178.595 176.600 -0.087 0.000 0.994 257 E CA 1.698 57.916 56.400 -0.304 0.000 0.801 257 E CB -0.271 28.979 29.700 -0.749 0.000 0.743 257 E HN 0.393 nan 8.360 nan 0.000 0.453 258 M N 0.521 120.116 119.600 -0.010 0.000 2.296 258 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 258 M C 2.097 178.483 176.300 0.144 0.000 1.064 258 M CA 1.303 56.688 55.300 0.142 0.000 1.109 258 M CB -0.198 32.500 32.600 0.165 0.000 1.396 258 M HN 0.023 nan 8.290 nan 0.000 0.430 259 R N 0.002 120.520 120.500 0.030 0.000 2.200 259 R HA 0.077 4.416 4.340 -0.001 0.000 0.208 259 R C 0.383 176.710 176.300 0.045 0.000 1.033 259 R CA 0.409 56.551 56.100 0.071 0.000 1.000 259 R CB 0.029 30.250 30.300 -0.131 0.000 0.906 259 R HN 0.488 nan 8.270 nan 0.000 0.462 260 Q N 0.860 120.622 119.800 -0.064 0.000 2.230 260 Q HA 0.255 4.594 4.340 -0.001 0.000 0.248 260 Q C -2.435 173.442 176.000 -0.204 0.000 0.915 260 Q CA -2.447 53.242 55.803 -0.189 0.000 0.900 260 Q CB 0.967 29.626 28.738 -0.131 0.000 1.229 260 Q HN -0.136 nan 8.270 nan 0.000 0.439 261 P HA -0.123 nan 4.420 nan 0.000 0.266 261 P C 0.275 177.571 177.300 -0.007 0.000 1.180 261 P CA 1.301 64.230 63.100 -0.285 0.000 0.765 261 P CB 0.264 31.815 31.700 -0.249 0.000 0.806 262 G N 1.760 110.615 108.800 0.092 0.000 2.160 262 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.244 262 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.244 262 G C 1.109 176.097 174.900 0.146 0.000 1.022 262 G CA 0.182 45.339 45.100 0.094 0.000 0.741 262 G HN 0.780 nan 8.290 nan 0.000 0.508 263 G N -0.338 108.592 108.800 0.217 0.000 2.394 263 G HA2 0.043 4.002 3.960 -0.001 0.000 0.215 263 G HA3 0.043 4.002 3.960 -0.001 0.000 0.215 263 G C 1.611 176.626 174.900 0.192 0.000 1.165 263 G CA 1.952 47.219 45.100 0.278 0.000 0.784 263 G HN 0.755 nan 8.290 nan 0.000 0.535 264 T N 0.655 115.280 114.554 0.118 0.000 2.996 264 T HA -0.081 4.268 4.350 -0.001 0.000 0.271 264 T C 2.005 176.703 174.700 -0.003 0.000 1.126 264 T CA 1.345 63.479 62.100 0.057 0.000 1.103 264 T CB -0.058 68.825 68.868 0.024 0.000 0.870 264 T HN 0.464 nan 8.240 nan 0.000 0.528 265 K N 0.675 121.034 120.400 -0.068 0.000 1.969 265 K HA -0.161 4.158 4.320 -0.001 0.000 0.216 265 K C 1.770 178.226 176.600 -0.240 0.000 1.048 265 K CA 1.630 57.772 56.287 -0.242 0.000 0.948 265 K CB -0.317 31.887 32.500 -0.494 0.000 0.726 265 K HN 0.364 nan 8.250 nan 0.000 0.442 266 Y N 0.998 121.313 120.300 0.025 0.000 2.352 266 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 266 Y C 2.149 178.070 175.900 0.034 0.000 1.136 266 Y CA 0.818 58.934 58.100 0.027 0.000 1.227 266 Y CB -0.267 38.215 38.460 0.036 0.000 0.991 266 Y HN 0.083 nan 8.280 nan 0.000 0.545 267 I N 0.199 120.881 120.570 0.186 0.000 2.163 267 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 267 I C 2.163 178.265 176.117 -0.024 0.000 1.085 267 I CA 1.679 63.055 61.300 0.127 0.000 1.347 267 I CB -0.347 37.745 38.000 0.153 0.000 1.044 267 I HN 0.263 nan 8.210 nan 0.000 0.408 268 E N 0.276 120.460 120.200 -0.026 0.000 2.110 268 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 268 E C 2.251 178.811 176.600 -0.068 0.000 0.988 268 E CA 1.053 57.417 56.400 -0.060 0.000 0.804 268 E CB -0.013 29.655 29.700 -0.054 0.000 0.745 268 E HN 0.512 nan 8.360 nan 0.000 0.458 269 Q N 0.030 119.805 119.800 -0.043 0.000 2.061 269 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 269 Q C 2.317 178.295 176.000 -0.038 0.000 0.984 269 Q CA 1.392 57.179 55.803 -0.027 0.000 0.846 269 Q CB -0.226 28.527 28.738 0.025 0.000 0.902 269 Q HN 0.255 nan 8.270 nan 0.000 0.421 270 A N 1.094 123.894 122.820 -0.034 0.000 1.908 270 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 270 A C 2.064 179.534 177.584 -0.190 0.000 1.181 270 A CA 1.270 53.264 52.037 -0.073 0.000 0.627 270 A CB -0.738 18.244 19.000 -0.029 0.000 0.818 270 A HN 0.321 nan 8.150 nan 0.000 0.445 271 I N -0.730 119.674 120.570 -0.278 0.000 2.264 271 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 271 I C 2.566 178.617 176.117 -0.110 0.000 1.111 271 I CA 1.797 62.966 61.300 -0.218 0.000 1.382 271 I CB -0.261 37.636 38.000 -0.170 0.000 1.060 271 I HN 0.517 nan 8.210 nan 0.000 0.418 272 E N 1.194 121.322 120.200 -0.120 0.000 2.072 272 E HA -0.188 4.161 4.350 -0.001 0.000 0.190 272 E C 2.143 178.633 176.600 -0.185 0.000 0.982 272 E CA 0.819 57.135 56.400 -0.139 0.000 0.803 272 E CB 0.186 29.828 29.700 -0.096 0.000 0.755 272 E HN 0.420 nan 8.360 nan 0.000 0.453 273 K N 0.483 120.801 120.400 -0.137 0.000 2.063 273 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 273 K C 2.307 178.781 176.600 -0.210 0.000 1.048 273 K CA 1.128 57.335 56.287 -0.132 0.000 0.928 273 K CB -0.274 32.187 32.500 -0.065 0.000 0.713 273 K HN 0.199 nan 8.250 nan 0.000 0.442 274 L N 1.688 122.782 121.223 -0.216 0.000 2.079 274 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 274 L C 2.778 179.296 176.870 -0.587 0.000 1.081 274 L CA 1.503 56.174 54.840 -0.282 0.000 0.752 274 L CB -0.641 41.396 42.059 -0.037 0.000 0.896 274 L HN 0.327 nan 8.230 nan 0.000 0.433 275 S N -0.674 114.500 115.700 -0.876 0.000 2.423 275 S HA -0.193 4.276 4.470 -0.001 0.000 0.231 275 S C 1.917 176.078 174.600 -0.732 0.000 1.014 275 S CA 0.931 58.227 58.200 -1.507 0.000 0.965 275 S CB -0.147 62.432 63.200 -1.034 0.000 0.785 275 S HN 0.268 nan 8.310 nan 0.000 0.495 276 K N 0.744 120.882 120.400 -0.436 0.000 2.296 276 K HA 0.242 4.561 4.320 -0.001 0.000 0.200 276 K C 1.650 178.120 176.600 -0.217 0.000 1.048 276 K CA 0.553 56.682 56.287 -0.264 0.000 0.966 276 K CB 0.052 32.443 32.500 -0.183 0.000 0.754 276 K HN 0.285 nan 8.250 nan 0.000 0.466 277 R N -0.833 119.502 120.500 -0.274 0.000 2.696 277 R HA 0.091 4.430 4.340 -0.001 0.000 0.355 277 R C 0.642 176.791 176.300 -0.252 0.000 1.138 277 R CA -0.039 55.923 56.100 -0.230 0.000 1.059 277 R CB 0.069 30.238 30.300 -0.219 0.000 1.380 277 R HN 0.239 nan 8.270 nan 0.000 0.578 278 H N 0.632 119.539 119.070 -0.272 0.000 2.319 278 H HA -0.111 4.444 4.556 -0.001 0.000 0.299 278 H C 1.899 177.184 175.328 -0.070 0.000 1.092 278 H CA 2.355 58.336 56.048 -0.112 0.000 1.302 278 H CB 0.303 30.086 29.762 0.035 0.000 1.373 278 H HN 0.300 nan 8.280 nan 0.000 0.497 279 A N 0.418 123.204 122.820 -0.058 0.000 1.898 279 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 279 A C 2.251 179.748 177.584 -0.146 0.000 1.181 279 A CA 1.775 53.753 52.037 -0.097 0.000 0.620 279 A CB -0.444 18.546 19.000 -0.017 0.000 0.819 279 A HN 0.591 nan 8.150 nan 0.000 0.442 280 E N -0.594 119.540 120.200 -0.110 0.000 2.110 280 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 280 E C 1.871 178.406 176.600 -0.108 0.000 0.988 280 E CA 1.420 57.761 56.400 -0.097 0.000 0.804 280 E CB -0.370 29.307 29.700 -0.039 0.000 0.745 280 E HN 0.807 nan 8.360 nan 0.000 0.458 281 H N -0.212 118.645 119.070 -0.354 0.000 2.276 281 H HA -0.074 4.482 4.556 -0.001 0.000 0.301 281 H C 2.039 176.919 175.328 -0.747 0.000 1.073 281 H CA 0.988 56.667 56.048 -0.615 0.000 1.311 281 H CB 0.036 29.333 29.762 -0.775 0.000 1.379 281 H HN 0.095 nan 8.280 nan 0.000 0.494 282 I N 1.437 121.701 120.570 -0.510 0.000 2.185 282 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 282 I C 2.461 178.510 176.117 -0.114 0.000 1.088 282 I CA 1.438 62.556 61.300 -0.305 0.000 1.347 282 I CB -0.786 37.029 38.000 -0.308 0.000 1.041 282 I HN 0.256 nan 8.210 nan 0.000 0.415 283 K N 0.592 120.901 120.400 -0.151 0.000 2.152 283 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 283 K C 1.811 178.363 176.600 -0.080 0.000 1.048 283 K CA 0.947 57.157 56.287 -0.129 0.000 0.933 283 K CB 0.157 32.516 32.500 -0.235 0.000 0.721 283 K HN 0.231 nan 8.250 nan 0.000 0.447 284 L N -0.964 120.217 121.223 -0.069 0.000 2.226 284 L HA -0.045 4.294 4.340 -0.001 0.000 0.218 284 L C 1.049 178.109 176.870 0.316 0.000 1.162 284 L CA 0.789 55.738 54.840 0.182 0.000 2.417 284 L CB -1.080 41.074 42.059 0.158 0.000 2.139 284 L HN 0.277 nan 8.230 nan 0.000 1.037 285 Y N 0.513 120.845 120.300 0.052 0.000 4.808 285 Y HA -0.285 4.265 4.550 -0.001 0.000 0.212 285 Y C 0.870 176.803 175.900 0.055 0.000 1.003 285 Y CA 0.336 58.462 58.100 0.044 0.000 1.871 285 Y CB -1.395 37.085 38.460 0.033 0.000 1.610 285 Y HN 0.698 nan 8.280 nan 0.000 0.556 286 G N -0.160 108.762 108.800 0.203 0.000 2.885 286 G HA2 0.132 4.091 3.960 -0.001 0.000 0.685 286 G HA3 0.132 4.091 3.960 -0.001 0.000 0.685 286 G C -0.399 174.565 174.900 0.106 0.000 1.216 286 G CA -0.592 44.582 45.100 0.123 0.000 0.790 286 G HN 0.763 nan 8.290 nan 0.000 0.631 287 S N 0.718 116.464 115.700 0.077 0.000 2.617 287 S HA 0.517 4.986 4.470 -0.001 0.000 0.269 287 S C 0.704 175.301 174.600 -0.005 0.000 1.292 287 S CA 0.382 58.617 58.200 0.058 0.000 1.010 287 S CB 1.215 64.454 63.200 0.064 0.000 0.944 287 S HN 1.984 nan 8.310 nan 0.000 0.536 288 D N -0.445 119.966 120.400 0.019 0.000 2.781 288 D HA -0.230 4.410 4.640 -0.001 0.000 0.225 288 D C 0.401 176.703 176.300 0.005 0.000 1.177 288 D CA 0.906 54.917 54.000 0.018 0.000 0.620 288 D CB -1.680 39.141 40.800 0.035 0.000 1.038 288 D HN 0.538 nan 8.370 nan 0.000 0.415 289 N N 0.788 119.508 118.700 0.033 0.000 2.453 289 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 289 N C 1.041 176.597 175.510 0.077 0.000 1.041 289 N CA 1.354 54.439 53.050 0.058 0.000 0.900 289 N CB -0.053 38.488 38.487 0.091 0.000 0.961 289 N HN 0.561 nan 8.380 nan 0.000 0.443 290 D N -0.114 120.331 120.400 0.075 0.000 2.221 290 D HA -0.205 4.434 4.640 -0.001 0.000 0.204 290 D C 1.359 177.711 176.300 0.086 0.000 0.982 290 D CA 1.041 55.089 54.000 0.081 0.000 0.857 290 D CB -0.691 40.155 40.800 0.076 0.000 0.934 290 D HN 0.490 nan 8.370 nan 0.000 0.475 291 M N -1.143 118.514 119.600 0.096 0.000 2.581 291 M HA 0.300 4.779 4.480 -0.001 0.000 0.224 291 M C 0.795 177.165 176.300 0.116 0.000 1.171 291 M CA -0.148 55.220 55.300 0.114 0.000 0.993 291 M CB -0.038 32.652 32.600 0.150 0.000 1.685 291 M HN -0.098 nan 8.290 nan 0.000 0.479 302 M N 2.675 122.354 119.600 0.131 0.000 2.319 302 M HA 0.003 4.482 4.480 -0.001 0.000 0.265 302 M C 1.890 178.360 176.300 0.283 0.000 1.068 302 M CA 2.090 57.499 55.300 0.183 0.000 1.118 302 M CB -1.321 31.352 32.600 0.122 0.000 1.395 302 M HN 0.923 nan 8.290 nan 0.000 0.435 303 T N -2.947 111.721 114.554 0.191 0.000 3.000 303 T HA 0.399 4.749 4.350 -0.001 0.000 0.248 303 T C 0.811 175.532 174.700 0.035 0.000 1.034 303 T CA 0.112 62.309 62.100 0.162 0.000 1.060 303 T CB 0.003 68.922 68.868 0.086 0.000 0.983 303 T HN 0.203 nan 8.240 nan 0.000 0.482 304 A N 1.416 124.219 122.820 -0.028 0.000 2.331 304 A HA 0.647 4.967 4.320 -0.001 0.000 0.283 304 A C -0.915 176.475 177.584 -0.323 0.000 1.142 304 A CA -0.677 51.283 52.037 -0.128 0.000 0.812 304 A CB 0.020 18.985 19.000 -0.058 0.000 1.074 304 A HN 0.542 nan 8.150 nan 0.000 0.497 305 F N 3.020 122.675 119.950 -0.492 0.000 2.444 305 F HA 0.592 5.118 4.527 -0.001 0.000 0.342 305 F C 0.366 176.055 175.800 -0.186 0.000 1.121 305 F CA 0.204 57.944 58.000 -0.434 0.000 0.997 305 F CB 1.580 40.298 39.000 -0.469 0.000 1.130 305 F HN 0.705 nan 8.300 nan 0.000 0.454 306 S N 3.505 118.912 115.700 -0.488 0.000 2.607 306 S HA 0.878 5.348 4.470 -0.001 0.000 0.273 306 S C -1.103 173.268 174.600 -0.380 0.000 1.148 306 S CA -0.339 57.724 58.200 -0.229 0.000 0.833 306 S CB 1.633 64.753 63.200 -0.133 0.000 1.130 306 S HN 1.016 nan 8.310 nan 0.000 0.470 307 S N -0.114 115.507 115.700 -0.132 0.000 2.579 307 S HA 0.985 5.454 4.470 -0.001 0.000 0.272 307 S C -0.234 174.339 174.600 -0.045 0.000 1.141 307 S CA -0.402 57.737 58.200 -0.101 0.000 0.843 307 S CB 1.129 64.320 63.200 -0.016 0.000 1.122 307 S HN 2.220 nan 8.310 nan 0.000 0.468 308 G N 0.204 108.981 108.800 -0.038 0.000 2.411 308 G HA2 0.484 4.443 3.960 -0.001 0.000 0.295 308 G HA3 0.484 4.443 3.960 -0.001 0.000 0.295 308 G C -1.395 173.493 174.900 -0.020 0.000 1.542 308 G CA -0.497 44.587 45.100 -0.025 0.000 0.814 308 G HN 1.030 nan 8.290 nan 0.000 0.557 309 V N 1.139 121.042 119.914 -0.018 0.000 2.811 309 V HA 0.430 4.549 4.120 -0.001 0.000 0.302 309 V C 1.532 177.617 176.094 -0.015 0.000 1.063 309 V CA 0.827 63.117 62.300 -0.018 0.000 1.088 309 V CB 1.119 32.929 31.823 -0.022 0.000 0.982 309 V HN 2.524 nan 8.190 nan 0.000 0.485 310 A N 3.723 126.536 122.820 -0.011 0.000 1.999 310 A HA -0.203 4.116 4.320 -0.001 0.000 0.261 310 A C 0.355 177.936 177.584 -0.005 0.000 1.316 310 A CA 0.996 53.031 52.037 -0.004 0.000 0.752 310 A CB -1.379 17.617 19.000 -0.005 0.000 1.166 310 A HN 0.851 nan 8.150 nan 0.000 0.311 311 N N 0.025 118.722 118.700 -0.004 0.000 2.653 311 N HA 0.256 4.996 4.740 -0.001 0.000 0.261 311 N C 0.600 176.104 175.510 -0.011 0.000 1.216 311 N CA -0.555 52.488 53.050 -0.013 0.000 0.784 311 N CB 0.794 39.266 38.487 -0.025 0.000 1.327 311 N HN 0.505 nan 8.380 nan 0.000 0.539 312 R N 0.217 120.717 120.500 -0.000 0.000 2.328 312 R HA 0.123 4.462 4.340 -0.001 0.000 0.200 312 R C 1.354 177.652 176.300 -0.003 0.000 0.983 312 R CA 0.632 56.739 56.100 0.011 0.000 1.062 312 R CB 0.310 30.627 30.300 0.028 0.000 0.956 312 R HN 0.375 nan 8.270 nan 0.000 0.479 313 G N 0.058 108.846 108.800 -0.019 0.000 2.833 313 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.210 313 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.210 313 G C 0.432 175.302 174.900 -0.050 0.000 1.139 313 G CA -0.196 44.889 45.100 -0.026 0.000 0.771 313 G HN 0.231 nan 8.290 nan 0.000 0.535 314 S N 0.226 115.885 115.700 -0.069 0.000 2.645 314 S HA 0.413 4.883 4.470 -0.001 0.000 0.266 314 S C 1.279 175.783 174.600 -0.159 0.000 1.258 314 S CA -0.045 58.082 58.200 -0.122 0.000 0.990 314 S CB 1.734 64.859 63.200 -0.125 0.000 0.967 314 S HN -0.002 nan 8.310 nan 0.000 0.556 315 S N -0.076 115.451 115.700 -0.288 0.000 2.371 315 S HA 0.150 4.619 4.470 -0.001 0.000 0.224 315 S C 0.654 175.119 174.600 -0.225 0.000 1.029 315 S CA 0.650 58.662 58.200 -0.312 0.000 0.978 315 S CB -0.292 62.506 63.200 -0.670 0.000 0.833 315 S HN 0.563 nan 8.310 nan 0.000 0.466 316 I N 1.353 121.761 120.570 -0.269 0.000 2.509 316 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 316 I C -0.098 176.007 176.117 -0.020 0.000 1.020 316 I CA -0.463 60.810 61.300 -0.045 0.000 1.088 316 I CB 1.707 39.710 38.000 0.005 0.000 1.267 316 I HN 0.093 nan 8.210 nan 0.000 0.430 317 R N 6.661 127.197 120.500 0.060 0.000 2.480 317 R HA 0.638 4.977 4.340 -0.001 0.000 0.306 317 R C -1.468 174.880 176.300 0.080 0.000 0.958 317 R CA -0.568 55.556 56.100 0.040 0.000 0.861 317 R CB 1.699 32.015 30.300 0.026 0.000 1.171 317 R HN 0.596 nan 8.270 nan 0.000 0.445 318 I N 6.350 126.940 120.570 0.034 0.000 2.304 318 I HA 0.290 4.459 4.170 -0.001 0.000 0.291 318 I C -2.026 174.063 176.117 -0.046 0.000 1.018 318 I CA -2.542 58.758 61.300 0.000 0.000 1.260 318 I CB 1.626 39.620 38.000 -0.011 0.000 1.390 318 I HN 0.394 nan 8.210 nan 0.000 0.475 319 P HA 0.020 nan 4.420 nan 0.000 0.264 319 P C 0.680 177.928 177.300 -0.087 0.000 1.193 319 P CA -0.045 63.001 63.100 -0.090 0.000 0.763 319 P CB 0.535 32.124 31.700 -0.185 0.000 0.810 320 R N 2.655 123.130 120.500 -0.043 0.000 2.103 320 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 320 R C 1.641 177.907 176.300 -0.057 0.000 1.142 320 R CA 2.391 58.468 56.100 -0.040 0.000 0.960 320 R CB -0.538 29.751 30.300 -0.019 0.000 0.858 320 R HN 0.476 nan 8.270 nan 0.000 0.439 321 S N 0.169 115.835 115.700 -0.057 0.000 2.359 321 S HA -0.171 4.299 4.470 -0.001 0.000 0.223 321 S C 2.076 176.595 174.600 -0.135 0.000 1.039 321 S CA 1.683 59.840 58.200 -0.070 0.000 1.042 321 S CB -0.635 62.543 63.200 -0.037 0.000 0.915 321 S HN 0.161 nan 8.310 nan 0.000 0.439 322 V N 2.426 122.224 119.914 -0.193 0.000 2.255 322 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 322 V C 2.843 178.833 176.094 -0.174 0.000 1.051 322 V CA 1.800 63.949 62.300 -0.252 0.000 1.018 322 V CB -1.456 30.166 31.823 -0.336 0.000 0.641 322 V HN 0.588 nan 8.190 nan 0.000 0.445 323 A N 0.253 123.002 122.820 -0.118 0.000 1.873 323 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 323 A C 2.471 180.020 177.584 -0.059 0.000 1.193 323 A CA 3.351 55.346 52.037 -0.070 0.000 0.629 323 A CB -1.005 17.965 19.000 -0.051 0.000 0.826 323 A HN 0.555 nan 8.150 nan 0.000 0.447 324 K N -0.262 120.101 120.400 -0.061 0.000 2.152 324 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 324 K C 1.705 178.276 176.600 -0.047 0.000 1.048 324 K CA 1.919 58.181 56.287 -0.043 0.000 0.933 324 K CB -0.677 31.801 32.500 -0.035 0.000 0.721 324 K HN 0.770 nan 8.250 nan 0.000 0.447 325 E N -2.077 118.058 120.200 -0.108 0.000 2.452 325 E HA 0.183 4.532 4.350 -0.001 0.000 0.197 325 E C 1.093 177.661 176.600 -0.054 0.000 1.022 325 E CA 0.311 56.626 56.400 -0.141 0.000 0.890 325 E CB 0.431 29.911 29.700 -0.367 0.000 0.918 325 E HN 0.667 nan 8.360 nan 0.000 0.496 326 G N 1.269 110.050 108.800 -0.031 0.000 2.179 326 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 326 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 326 G C -0.149 174.891 174.900 0.232 0.000 0.977 326 G CA 0.969 46.133 45.100 0.108 0.000 0.641 326 G HN 0.330 nan 8.290 nan 0.000 0.533 327 Y N -3.528 116.785 120.300 0.022 0.000 2.656 327 Y HA 0.729 5.278 4.550 -0.001 0.000 0.334 327 Y C 0.667 176.585 175.900 0.031 0.000 1.179 327 Y CA -0.534 57.589 58.100 0.039 0.000 1.050 327 Y CB 0.811 39.299 38.460 0.046 0.000 1.308 327 Y HN 1.538 nan 8.280 nan 0.000 0.456 328 G N 0.634 109.519 108.800 0.143 0.000 2.350 328 G HA2 0.282 4.242 3.960 -0.001 0.000 0.085 328 G HA3 0.282 4.242 3.960 -0.001 0.000 0.085 328 G C -1.684 173.327 174.900 0.186 0.000 1.159 328 G CA 0.025 45.181 45.100 0.093 0.000 1.146 328 G HN 1.551 nan 8.290 nan 0.000 0.449 329 Y N -0.639 119.713 120.300 0.085 0.000 2.689 329 Y HA 0.853 5.403 4.550 -0.001 0.000 0.333 329 Y C -0.672 175.319 175.900 0.152 0.000 1.190 329 Y CA -1.870 56.271 58.100 0.068 0.000 1.063 329 Y CB 0.929 39.382 38.460 -0.013 0.000 1.294 329 Y HN 1.182 nan 8.280 nan 0.000 0.466 330 F N -0.906 119.198 119.950 0.257 0.000 2.593 330 F HA 0.735 5.262 4.527 -0.001 0.000 0.320 330 F C -0.830 175.154 175.800 0.306 0.000 1.060 330 F CA -1.356 56.742 58.000 0.162 0.000 0.940 330 F CB 2.150 41.220 39.000 0.116 0.000 1.268 330 F HN 0.677 nan 8.300 nan 0.000 0.475 331 E N 1.636 122.065 120.200 0.382 0.000 2.114 331 E HA 0.127 4.476 4.350 -0.001 0.000 0.266 331 E C -1.632 175.119 176.600 0.253 0.000 0.896 331 E CA -0.693 55.861 56.400 0.256 0.000 0.750 331 E CB 0.839 30.667 29.700 0.214 0.000 1.121 331 E HN 0.682 nan 8.360 nan 0.000 0.413 332 D N 4.347 124.895 120.400 0.246 0.000 2.339 332 D HA 0.081 4.720 4.640 -0.001 0.000 0.241 332 D C 0.352 176.657 176.300 0.008 0.000 1.183 332 D CA -0.158 53.983 54.000 0.234 0.000 0.859 332 D CB 0.652 41.686 40.800 0.390 0.000 1.067 332 D HN 0.503 nan 8.370 nan 0.000 0.484 333 R N 3.175 123.597 120.500 -0.129 0.000 2.334 333 R HA 0.169 4.508 4.340 -0.001 0.000 0.220 333 R C 1.459 177.663 176.300 -0.159 0.000 0.917 333 R CA -0.121 55.689 56.100 -0.483 0.000 1.073 333 R CB 0.567 30.532 30.300 -0.558 0.000 1.056 333 R HN 0.298 nan 8.270 nan 0.000 0.506 334 R N 1.028 121.560 120.500 0.053 0.000 2.093 334 R HA 0.046 4.386 4.340 -0.001 0.000 0.224 334 R C -1.572 174.827 176.300 0.165 0.000 1.101 334 R CA 0.205 56.431 56.100 0.210 0.000 0.979 334 R CB -1.210 29.366 30.300 0.459 0.000 0.877 334 R HN 0.144 nan 8.270 nan 0.000 0.441 335 P HA 0.030 nan 4.420 nan 0.000 0.268 335 P C -0.880 176.383 177.300 -0.061 0.000 1.204 335 P CA 0.278 63.175 63.100 -0.338 0.000 0.768 335 P CB 1.065 32.371 31.700 -0.656 0.000 0.842 336 A N 2.436 125.250 122.820 -0.011 0.000 2.287 336 A HA 0.279 4.598 4.320 -0.001 0.000 0.273 336 A C 1.945 179.531 177.584 0.004 0.000 1.091 336 A CA 0.172 52.225 52.037 0.028 0.000 0.817 336 A CB -0.134 18.890 19.000 0.039 0.000 1.069 336 A HN 0.495 nan 8.150 nan 0.000 0.492 337 S N 0.454 116.181 115.700 0.045 0.000 2.402 337 S HA -0.202 4.267 4.470 -0.001 0.000 0.233 337 S C 1.322 175.967 174.600 0.075 0.000 1.030 337 S CA 2.039 60.292 58.200 0.089 0.000 1.003 337 S CB -0.655 62.644 63.200 0.165 0.000 0.813 337 S HN 0.906 nan 8.310 nan 0.000 0.477 338 N N 0.784 119.511 118.700 0.045 0.000 2.313 338 N HA 0.107 4.847 4.740 -0.001 0.000 0.207 338 N C 0.051 175.525 175.510 -0.060 0.000 1.141 338 N CA -0.319 52.735 53.050 0.006 0.000 0.830 338 N CB -0.700 37.818 38.487 0.052 0.000 1.008 338 N HN 0.337 nan 8.380 nan 0.000 0.481 339 I N 1.435 121.949 120.570 -0.093 0.000 2.836 339 I HA 0.046 4.215 4.170 -0.001 0.000 0.285 339 I C 0.002 176.032 176.117 -0.145 0.000 1.174 339 I CA -0.968 60.283 61.300 -0.082 0.000 1.405 339 I CB 0.406 38.327 38.000 -0.131 0.000 1.385 339 I HN 0.092 nan 8.210 nan 0.000 0.594 340 D N 9.017 129.428 120.400 0.018 0.000 2.339 340 D HA 0.205 4.844 4.640 -0.001 0.000 0.241 340 D C -1.695 174.600 176.300 -0.008 0.000 1.183 340 D CA -2.124 51.937 54.000 0.101 0.000 0.859 340 D CB 1.299 42.354 40.800 0.426 0.000 1.067 340 D HN 0.302 nan 8.370 nan 0.000 0.484 341 P HA -0.231 nan 4.420 nan 0.000 0.217 341 P C 1.006 178.258 177.300 -0.081 0.000 1.151 341 P CA 1.175 64.096 63.100 -0.298 0.000 0.849 341 P CB 0.088 31.467 31.700 -0.535 0.000 0.787 342 Y N -0.010 120.410 120.300 0.199 0.000 2.128 342 Y HA -0.150 4.399 4.550 -0.001 0.000 0.284 342 Y C 2.821 178.832 175.900 0.186 0.000 1.154 342 Y CA 0.766 59.019 58.100 0.254 0.000 1.149 342 Y CB -1.685 36.985 38.460 0.350 0.000 0.976 342 Y HN -0.153 nan 8.280 nan 0.000 0.505 343 L N -1.445 119.988 121.223 0.350 0.000 2.017 343 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 343 L C 2.374 179.316 176.870 0.120 0.000 1.073 343 L CA 1.025 56.001 54.840 0.226 0.000 0.745 343 L CB -0.926 41.300 42.059 0.278 0.000 0.894 343 L HN 0.078 nan 8.230 nan 0.000 0.432 344 V N 0.216 120.171 119.914 0.068 0.000 2.237 344 V HA -0.315 3.804 4.120 -0.001 0.000 0.245 344 V C 2.788 178.851 176.094 -0.052 0.000 1.046 344 V CA 2.577 64.877 62.300 0.000 0.000 1.007 344 V CB -0.868 30.852 31.823 -0.172 0.000 0.638 344 V HN 0.690 nan 8.190 nan 0.000 0.445 345 T N -1.731 112.717 114.554 -0.176 0.000 2.833 345 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 345 T C 1.917 176.661 174.700 0.074 0.000 1.054 345 T CA 1.477 63.340 62.100 -0.395 0.000 1.135 345 T CB -0.878 67.544 68.868 -0.743 0.000 0.869 345 T HN 0.495 nan 8.240 nan 0.000 0.466 346 G N 1.483 110.325 108.800 0.071 0.000 2.511 346 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.216 346 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.216 346 G C 1.483 176.343 174.900 -0.067 0.000 1.218 346 G CA 0.735 45.776 45.100 -0.098 0.000 0.788 346 G HN 0.536 nan 8.290 nan 0.000 0.560 347 I N 0.132 120.680 120.570 -0.036 0.000 2.493 347 I HA -0.088 4.081 4.170 -0.001 0.000 0.254 347 I C 2.629 178.756 176.117 0.016 0.000 1.160 347 I CA 1.179 62.439 61.300 -0.066 0.000 1.445 347 I CB 0.032 37.910 38.000 -0.204 0.000 1.086 347 I HN 0.293 nan 8.210 nan 0.000 0.433 348 M N 0.095 119.754 119.600 0.098 0.000 2.086 348 M HA -0.271 4.208 4.480 -0.001 0.000 0.261 348 M C 2.529 179.028 176.300 0.333 0.000 1.067 348 M CA 2.135 57.639 55.300 0.339 0.000 1.116 348 M CB -0.752 32.130 32.600 0.470 0.000 1.348 348 M HN 0.457 nan 8.290 nan 0.000 0.407 349 C N 0.544 120.021 119.300 0.296 0.000 2.432 349 C HA -0.171 4.288 4.460 -0.001 0.000 0.277 349 C C 2.659 177.654 174.990 0.008 0.000 1.249 349 C CA 1.809 60.934 59.018 0.178 0.000 1.725 349 C CB -1.310 26.517 27.740 0.145 0.000 2.028 349 C HN 0.800 nan 8.230 nan 0.000 0.477 350 E N 0.132 120.344 120.200 0.020 0.000 2.086 350 E HA -0.299 4.051 4.350 -0.001 0.000 0.200 350 E C 2.007 178.639 176.600 0.054 0.000 1.012 350 E CA 2.552 58.969 56.400 0.030 0.000 0.812 350 E CB -0.394 29.324 29.700 0.029 0.000 0.743 350 E HN 0.791 nan 8.360 nan 0.000 0.453 351 T N -2.236 112.394 114.554 0.126 0.000 3.051 351 T HA 0.086 4.435 4.350 -0.001 0.000 0.255 351 T C 1.796 176.546 174.700 0.082 0.000 1.085 351 T CA 0.692 62.861 62.100 0.115 0.000 1.109 351 T CB 0.280 69.251 68.868 0.171 0.000 0.921 351 T HN 0.073 nan 8.240 nan 0.000 0.488 352 V N 0.378 120.360 119.914 0.114 0.000 2.500 352 V HA 0.040 4.160 4.120 -0.001 0.000 0.243 352 V C 2.755 178.857 176.094 0.014 0.000 1.039 352 V CA 1.178 63.541 62.300 0.105 0.000 1.053 352 V CB -0.278 31.678 31.823 0.221 0.000 0.695 352 V HN 0.640 nan 8.190 nan 0.000 0.463 353 C N -0.411 118.819 119.300 -0.115 0.000 2.611 353 C HA 0.634 5.093 4.460 -0.001 0.000 0.282 353 C C 1.176 176.007 174.990 -0.265 0.000 1.321 353 C CA 0.250 59.070 59.018 -0.331 0.000 1.747 353 C CB -0.458 26.791 27.740 -0.818 0.000 2.124 353 C HN 0.744 nan 8.230 nan 0.000 0.531 354 G N 0.167 108.883 108.800 -0.141 0.000 2.535 354 G HA2 0.462 4.421 3.960 -0.001 0.000 0.662 354 G HA3 0.462 4.421 3.960 -0.001 0.000 0.662 354 G C -0.570 174.455 174.900 0.209 0.000 1.417 354 G CA -0.415 44.749 45.100 0.107 0.000 0.866 354 G HN 0.598 nan 8.290 nan 0.000 0.647 355 A N 0.906 123.802 122.820 0.127 0.000 2.387 355 A HA 0.804 5.124 4.320 -0.001 0.000 0.251 355 A C 0.550 178.197 177.584 0.106 0.000 1.113 355 A CA 0.349 52.447 52.037 0.102 0.000 0.794 355 A CB 0.250 19.282 19.000 0.054 0.000 1.069 355 A HN 1.391 nan 8.150 nan 0.000 0.506 356 I N -0.513 120.094 120.570 0.062 0.000 2.686 356 I HA 0.221 4.390 4.170 -0.001 0.000 0.295 356 I C 0.251 176.378 176.117 0.017 0.000 1.114 356 I CA -0.606 60.712 61.300 0.030 0.000 1.038 356 I CB 2.334 40.343 38.000 0.014 0.000 1.238 356 I HN 0.898 nan 8.210 nan 0.000 0.420 357 D N 2.849 123.254 120.400 0.009 0.000 2.312 357 D HA -0.160 4.480 4.640 -0.001 0.000 0.211 357 D C 1.112 177.416 176.300 0.007 0.000 0.964 357 D CA 0.910 54.914 54.000 0.008 0.000 0.877 357 D CB -0.055 40.748 40.800 0.006 0.000 0.924 357 D HN 0.569 nan 8.370 nan 0.000 0.515 358 N N 1.151 119.853 118.700 0.004 0.000 2.457 358 N HA -0.015 4.725 4.740 -0.001 0.000 0.180 358 N C -0.336 175.177 175.510 0.005 0.000 1.050 358 N CA 0.664 53.716 53.050 0.004 0.000 0.906 358 N CB 0.329 38.814 38.487 -0.004 0.000 0.968 358 N HN 0.279 nan 8.380 nan 0.000 0.445 359 A N -0.830 121.991 122.820 0.003 0.000 2.589 359 A HA 0.439 4.758 4.320 -0.001 0.000 0.296 359 A C -2.011 175.573 177.584 0.001 0.000 1.062 359 A CA -0.776 51.261 52.037 -0.000 0.000 0.686 359 A CB 1.195 20.184 19.000 -0.018 0.000 1.282 359 A HN 0.159 nan 8.150 nan 0.000 0.404 360 D N 2.627 123.026 120.400 -0.001 0.000 2.469 360 D HA 0.397 5.036 4.640 -0.001 0.000 0.251 360 D C 0.846 177.137 176.300 -0.016 0.000 1.173 360 D CA -0.533 53.463 54.000 -0.007 0.000 0.882 360 D CB 0.897 41.693 40.800 -0.006 0.000 1.129 360 D HN 0.263 nan 8.370 nan 0.000 0.549 361 M N 1.555 121.141 119.600 -0.025 0.000 2.080 361 M HA -0.132 4.347 4.480 -0.001 0.000 0.260 361 M C 2.140 178.408 176.300 -0.054 0.000 1.068 361 M CA 1.463 56.743 55.300 -0.034 0.000 1.109 361 M CB -1.471 31.105 32.600 -0.040 0.000 1.342 361 M HN 0.563 nan 8.290 nan 0.000 0.405 362 T N -0.221 114.280 114.554 -0.089 0.000 2.833 362 T HA -0.154 4.195 4.350 -0.001 0.000 0.269 362 T C 1.862 176.474 174.700 -0.147 0.000 1.054 362 T CA 1.409 63.401 62.100 -0.180 0.000 1.135 362 T CB 0.033 68.800 68.868 -0.168 0.000 0.869 362 T HN 0.374 nan 8.240 nan 0.000 0.466 363 K N 0.490 120.855 120.400 -0.058 0.000 2.097 363 K HA -0.032 4.287 4.320 -0.001 0.000 0.206 363 K C 1.190 177.819 176.600 0.048 0.000 1.049 363 K CA 0.899 57.181 56.287 -0.008 0.000 0.933 363 K CB -0.203 32.296 32.500 -0.002 0.000 0.717 363 K HN 0.386 nan 8.250 nan 0.000 0.442 364 E N 0.747 120.966 120.200 0.033 0.000 1.943 364 E HA -0.112 4.237 4.350 -0.001 0.000 0.254 364 E C -1.317 175.367 176.600 0.140 0.000 1.239 364 E CA 0.492 56.902 56.400 0.017 0.000 1.027 364 E CB -0.535 29.137 29.700 -0.047 0.000 1.087 364 E HN 0.033 nan 8.360 nan 0.000 0.437 365 F N 2.707 122.562 119.950 -0.159 0.000 3.271 365 F HA 0.113 4.640 4.527 -0.001 0.000 0.432 365 F C -0.656 175.097 175.800 -0.078 0.000 1.038 365 F CA -0.583 57.345 58.000 -0.120 0.000 1.301 365 F CB 0.290 39.241 39.000 -0.081 0.000 2.756 365 F HN 0.373 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.164 120.200 -0.061 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 366 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 366 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440