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 3m2t_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLSLIKVGLV GIGAQXQENL LPSLLQXQDI RIVAACDSDL ERARRVHRFI DATA SEQUENCE SDIPVLDNVP AXLNQVPLDA VVXAGPPQLH FEXGLLAXSK GVNVFVEKPP DATA SEQUENCE CATLEELETL IDAARRSDVV SGVGXNFKFA RPVRQLREXT QVDEFGETLH DATA SEQUENCE IQLNHYANKP RAPLWGLDST LRSFLLAQAI HTIDLAITFG DGELRRVQSS DATA SEQUENCE VQRHDDALIV RADXAFSSGA TASLLAGTSF PYFEFDXKLV SSSSTLVELD DATA SEQUENCE NLWNITLHEP EHATRPTGXA KRWRGAWQPG PLDSGYERSG YHGELHQFFQ DATA SEQUENCE AIREHRRFEA DFASLLPTYR VIEEICSADA VAQGLQNAHS RIR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.589 174.600 -0.018 0.000 1.055 0 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 0 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 1 L N 3.712 124.922 121.223 -0.021 0.000 2.499 1 L HA 0.333 4.673 4.340 0.000 0.000 0.281 1 L C 1.037 177.882 176.870 -0.041 0.000 1.234 1 L CA -0.148 54.674 54.840 -0.031 0.000 0.839 1 L CB 0.972 43.009 42.059 -0.037 0.000 1.104 1 L HN 0.721 nan 8.230 nan 0.000 0.500 2 S N 2.468 118.141 115.700 -0.046 0.000 2.576 2 S HA 0.365 4.835 4.470 0.000 0.000 0.276 2 S C -0.288 174.267 174.600 -0.075 0.000 1.339 2 S CA -0.908 57.261 58.200 -0.052 0.000 1.039 2 S CB 0.618 63.790 63.200 -0.047 0.000 0.902 2 S HN 0.391 nan 8.310 nan 0.000 0.516 3 L N 2.434 123.612 121.223 -0.075 0.000 2.361 3 L HA 0.323 4.663 4.340 0.000 0.000 0.278 3 L C 0.088 176.886 176.870 -0.119 0.000 1.113 3 L CA -0.323 54.457 54.840 -0.101 0.000 0.849 3 L CB 0.067 42.079 42.059 -0.079 0.000 1.155 3 L HN 0.599 nan 8.230 nan 0.000 0.452 4 I N 4.355 124.814 120.570 -0.185 0.000 2.416 4 I HA 0.110 4.280 4.170 0.000 0.000 0.288 4 I C 0.324 176.340 176.117 -0.168 0.000 1.051 4 I CA -0.280 60.905 61.300 -0.192 0.000 1.375 4 I CB 0.573 38.384 38.000 -0.315 0.000 1.407 4 I HN 0.536 nan 8.210 nan 0.000 0.516 5 K N 5.922 126.270 120.400 -0.087 0.000 2.248 5 K HA 0.501 4.821 4.320 0.000 0.000 0.281 5 K C -0.995 175.596 176.600 -0.016 0.000 1.054 5 K CA -0.447 55.809 56.287 -0.052 0.000 0.903 5 K CB 1.631 34.114 32.500 -0.028 0.000 1.077 5 K HN 0.329 nan 8.250 nan 0.000 0.474 6 V N 2.090 121.994 119.914 -0.015 0.000 2.487 6 V HA 0.419 4.539 4.120 0.000 0.000 0.298 6 V C 0.356 176.464 176.094 0.023 0.000 1.028 6 V CA -0.995 61.325 62.300 0.033 0.000 0.860 6 V CB 1.844 33.697 31.823 0.050 0.000 0.991 6 V HN 0.910 nan 8.190 nan 0.000 0.427 7 G N 4.367 113.189 108.800 0.035 0.000 2.348 7 G HA2 0.676 4.636 3.960 0.000 0.000 0.312 7 G HA3 0.676 4.636 3.960 0.000 0.000 0.312 7 G C -0.853 174.060 174.900 0.023 0.000 1.126 7 G CA -0.591 44.523 45.100 0.024 0.000 0.865 7 G HN 0.613 nan 8.290 nan 0.000 0.474 8 L N 1.818 123.048 121.223 0.011 0.000 2.295 8 L HA 0.532 4.872 4.340 0.000 0.000 0.285 8 L C -0.380 176.501 176.870 0.018 0.000 1.035 8 L CA -1.022 53.823 54.840 0.009 0.000 0.806 8 L CB 1.831 43.887 42.059 -0.004 0.000 1.214 8 L HN 0.123 nan 8.230 nan 0.000 0.426 9 V N 1.459 121.392 119.914 0.032 0.000 2.448 9 V HA 0.746 4.866 4.120 0.000 0.000 0.295 9 V C 0.432 176.560 176.094 0.057 0.000 1.025 9 V CA -0.535 61.790 62.300 0.042 0.000 0.859 9 V CB 1.327 33.182 31.823 0.054 0.000 0.988 9 V HN 0.981 nan 8.190 nan 0.000 0.431 10 G N 5.276 114.105 108.800 0.048 0.000 2.884 10 G HA2 -0.132 3.828 3.960 0.000 0.000 0.261 10 G HA3 -0.132 3.828 3.960 0.000 0.000 0.261 10 G C -0.442 174.488 174.900 0.050 0.000 1.025 10 G CA -0.622 44.511 45.100 0.056 0.000 1.228 10 G HN 0.607 nan 8.290 nan 0.000 0.558 11 I N 2.118 122.711 120.570 0.038 0.000 3.184 11 I HA 0.299 4.469 4.170 0.000 0.000 0.311 11 I C 1.481 177.625 176.117 0.045 0.000 1.243 11 I CA 0.228 61.550 61.300 0.036 0.000 1.393 11 I CB -0.728 37.289 38.000 0.028 0.000 1.471 11 I HN 0.421 nan 8.210 nan 0.000 0.540 12 G N 1.290 110.122 108.800 0.053 0.000 2.666 12 G HA2 0.430 4.390 3.960 0.000 0.000 0.207 12 G HA3 0.430 4.390 3.960 0.000 0.000 0.207 12 G C 1.056 175.991 174.900 0.058 0.000 1.481 12 G CA 0.394 45.529 45.100 0.059 0.000 1.071 12 G HN 0.355 nan 8.290 nan 0.000 0.572 13 A N -1.052 121.808 122.820 0.066 0.000 1.872 13 A HA 0.126 4.446 4.320 0.000 0.000 0.214 13 A C 1.736 179.351 177.584 0.051 0.000 1.187 13 A CA 1.981 54.056 52.037 0.063 0.000 0.614 13 A CB -0.665 18.379 19.000 0.073 0.000 0.826 13 A HN 0.612 nan 8.150 nan 0.000 0.442 17 E N 1.460 121.657 120.200 -0.006 0.000 2.072 17 E HA -0.057 4.293 4.350 0.000 0.000 0.190 17 E C 0.891 177.476 176.600 -0.024 0.000 0.982 17 E CA 1.679 58.087 56.400 0.014 0.000 0.803 17 E CB 0.102 29.826 29.700 0.039 0.000 0.755 17 E HN 0.293 nan 8.360 nan 0.000 0.453 18 N N -0.619 117.972 118.700 -0.182 0.000 2.672 18 N HA 0.128 4.868 4.740 0.000 0.000 0.229 18 N C 1.689 176.917 175.510 -0.470 0.000 1.043 18 N CA -0.078 52.742 53.050 -0.382 0.000 0.932 18 N CB 0.227 38.108 38.487 -1.010 0.000 1.500 18 N HN -0.097 nan 8.380 nan 0.000 0.445 19 L N 0.672 121.688 121.223 -0.345 0.000 2.027 19 L HA -0.046 4.294 4.340 0.000 0.000 0.206 19 L C 2.163 178.864 176.870 -0.282 0.000 1.074 19 L CA 0.879 55.553 54.840 -0.276 0.000 0.745 19 L CB -0.373 41.588 42.059 -0.164 0.000 0.898 19 L HN 0.223 nan 8.230 nan 0.000 0.433 20 L N 0.730 121.806 121.223 -0.245 0.000 1.994 20 L HA -0.051 4.289 4.340 0.000 0.000 0.208 20 L C -0.469 176.194 176.870 -0.346 0.000 1.071 20 L CA 2.033 56.722 54.840 -0.251 0.000 0.745 20 L CB -1.745 40.193 42.059 -0.202 0.000 0.892 20 L HN 0.015 nan 8.230 nan 0.000 0.431 21 P HA -0.145 nan 4.420 nan 0.000 0.216 21 P C 1.883 178.895 177.300 -0.481 0.000 1.153 21 P CA 1.895 64.741 63.100 -0.424 0.000 0.858 21 P CB -0.051 31.424 31.700 -0.377 0.000 0.789 22 S N -0.911 114.419 115.700 -0.617 0.000 2.368 22 S HA -0.081 4.389 4.470 0.000 0.000 0.224 22 S C 1.832 176.303 174.600 -0.214 0.000 1.029 22 S CA 1.023 58.952 58.200 -0.452 0.000 0.988 22 S CB -1.080 61.898 63.200 -0.370 0.000 0.838 22 S HN 0.106 nan 8.310 nan 0.000 0.462 23 L N 1.078 122.174 121.223 -0.211 0.000 2.083 23 L HA -0.095 4.245 4.340 0.000 0.000 0.209 23 L C 2.122 178.916 176.870 -0.126 0.000 1.083 23 L CA 0.992 55.754 54.840 -0.130 0.000 0.752 23 L CB -0.582 41.405 42.059 -0.119 0.000 0.899 23 L HN 0.289 nan 8.230 nan 0.000 0.433 24 L N -0.677 120.444 121.223 -0.171 0.000 2.265 24 L HA -0.151 4.189 4.340 0.000 0.000 0.215 24 L C 1.514 178.335 176.870 -0.082 0.000 1.117 24 L CA 0.681 55.432 54.840 -0.148 0.000 0.782 24 L CB -0.387 41.525 42.059 -0.244 0.000 0.914 24 L HN 0.479 nan 8.230 nan 0.000 0.441 28 D N 0.328 120.676 120.400 -0.087 0.000 2.947 28 D HA -0.173 4.467 4.640 0.000 0.000 0.224 28 D C -0.486 175.690 176.300 -0.206 0.000 1.132 28 D CA 1.514 55.443 54.000 -0.119 0.000 0.801 28 D CB -1.329 39.412 40.800 -0.099 0.000 1.097 28 D HN 0.534 nan 8.370 nan 0.000 0.431 29 I N -3.584 116.845 120.570 -0.235 0.000 2.785 29 I HA 0.697 4.868 4.170 0.000 0.000 0.302 29 I C -0.547 175.455 176.117 -0.191 0.000 1.069 29 I CA -0.929 60.181 61.300 -0.315 0.000 1.045 29 I CB 2.243 39.904 38.000 -0.565 0.000 1.236 29 I HN -0.334 nan 8.210 nan 0.000 0.429 30 R N 5.418 125.823 120.500 -0.158 0.000 2.480 30 R HA 0.566 4.906 4.340 0.000 0.000 0.306 30 R C -1.070 175.186 176.300 -0.074 0.000 0.958 30 R CA -0.795 55.250 56.100 -0.092 0.000 0.861 30 R CB 1.975 32.238 30.300 -0.062 0.000 1.171 30 R HN 0.743 nan 8.270 nan 0.000 0.445 31 I N 3.243 123.782 120.570 -0.051 0.000 2.436 31 I HA -0.027 4.143 4.170 0.000 0.000 0.289 31 I C 1.625 177.738 176.117 -0.007 0.000 1.083 31 I CA 0.017 61.300 61.300 -0.028 0.000 1.372 31 I CB 0.816 38.802 38.000 -0.023 0.000 1.408 31 I HN 0.421 nan 8.210 nan 0.000 0.516 32 V N 2.967 122.879 119.914 -0.003 0.000 3.477 32 V HA 0.691 4.811 4.120 0.000 0.000 0.297 32 V C 0.460 176.564 176.094 0.017 0.000 1.433 32 V CA 0.183 62.488 62.300 0.009 0.000 1.052 32 V CB -0.023 31.801 31.823 0.002 0.000 0.895 32 V HN 0.732 nan 8.190 nan 0.000 0.438 33 A N -0.126 122.700 122.820 0.010 0.000 2.594 33 A HA 0.934 5.255 4.320 0.000 0.000 0.296 33 A C -0.834 176.746 177.584 -0.007 0.000 1.056 33 A CA 0.017 52.058 52.037 0.008 0.000 0.693 33 A CB 1.228 20.236 19.000 0.013 0.000 1.278 33 A HN 1.607 nan 8.150 nan 0.000 0.408 34 A N 0.033 122.840 122.820 -0.023 0.000 2.393 34 A HA 0.764 5.084 4.320 0.000 0.000 0.306 34 A C -0.629 176.945 177.584 -0.017 0.000 1.050 34 A CA -0.108 51.912 52.037 -0.028 0.000 0.724 34 A CB 1.051 20.013 19.000 -0.063 0.000 1.248 34 A HN 2.376 nan 8.150 nan 0.000 0.424 35 C N 2.180 121.479 119.300 -0.002 0.000 2.498 35 C HA 0.881 5.341 4.460 0.000 0.000 0.316 35 C C -1.508 173.489 174.990 0.012 0.000 1.209 35 C CA -0.208 58.814 59.018 0.007 0.000 1.518 35 C CB 0.760 28.509 27.740 0.014 0.000 2.147 35 C HN 0.937 nan 8.230 nan 0.000 0.483 36 D N 3.112 123.520 120.400 0.013 0.000 2.803 36 D HA 0.208 4.848 4.640 0.000 0.000 0.218 36 D C 0.768 177.079 176.300 0.018 0.000 1.245 36 D CA -0.285 53.725 54.000 0.018 0.000 0.821 36 D CB 2.563 43.374 40.800 0.018 0.000 1.626 36 D HN 0.558 nan 8.370 nan 0.000 0.487 37 S N 1.274 116.987 115.700 0.021 0.000 2.399 37 S HA -0.211 4.259 4.470 0.000 0.000 0.235 37 S C 0.708 175.320 174.600 0.020 0.000 1.063 37 S CA 1.350 59.562 58.200 0.021 0.000 1.070 37 S CB -0.106 63.108 63.200 0.023 0.000 0.904 37 S HN 0.535 nan 8.310 nan 0.000 0.456 38 D N 0.551 120.964 120.400 0.021 0.000 2.467 38 D HA 0.257 4.897 4.640 0.000 0.000 0.220 38 D C 0.930 177.241 176.300 0.019 0.000 1.103 38 D CA -0.179 53.834 54.000 0.021 0.000 0.886 38 D CB 0.148 40.962 40.800 0.023 0.000 1.025 38 D HN 0.105 nan 8.370 nan 0.000 0.514 39 L N 2.419 123.653 121.223 0.019 0.000 2.137 39 L HA -0.195 4.146 4.340 0.000 0.000 0.213 39 L C 1.876 178.757 176.870 0.019 0.000 1.085 39 L CA 1.037 55.888 54.840 0.019 0.000 0.760 39 L CB 0.003 42.076 42.059 0.024 0.000 0.893 39 L HN 0.404 nan 8.230 nan 0.000 0.434 40 E N -0.203 120.010 120.200 0.021 0.000 2.150 40 E HA -0.152 4.198 4.350 0.000 0.000 0.193 40 E C 2.238 178.847 176.600 0.016 0.000 0.985 40 E CA 0.836 57.249 56.400 0.022 0.000 0.814 40 E CB -0.085 29.628 29.700 0.022 0.000 0.752 40 E HN 0.483 nan 8.360 nan 0.000 0.466 41 R N 0.365 120.875 120.500 0.016 0.000 2.066 41 R HA 0.008 4.348 4.340 0.000 0.000 0.232 41 R C 2.344 178.646 176.300 0.004 0.000 1.131 41 R CA 1.093 57.203 56.100 0.017 0.000 0.955 41 R CB -0.353 29.962 30.300 0.024 0.000 0.851 41 R HN 0.097 nan 8.270 nan 0.000 0.432 42 A N 1.515 124.331 122.820 -0.006 0.000 1.917 42 A HA -0.205 4.115 4.320 0.000 0.000 0.219 42 A C 2.061 179.590 177.584 -0.091 0.000 1.182 42 A CA 1.390 53.407 52.037 -0.035 0.000 0.633 42 A CB -0.458 18.526 19.000 -0.028 0.000 0.819 42 A HN 0.250 nan 8.150 nan 0.000 0.448 43 R N -0.919 119.540 120.500 -0.068 0.000 2.241 43 R HA -0.070 4.270 4.340 0.000 0.000 0.224 43 R C 2.214 178.463 176.300 -0.084 0.000 1.101 43 R CA 1.045 57.088 56.100 -0.095 0.000 0.995 43 R CB -0.254 30.082 30.300 0.061 0.000 0.870 43 R HN 0.519 nan 8.270 nan 0.000 0.463 44 R N 0.386 120.864 120.500 -0.036 0.000 2.154 44 R HA -0.156 4.185 4.340 0.000 0.000 0.248 44 R C 2.379 178.685 176.300 0.010 0.000 1.155 44 R CA 1.765 57.860 56.100 -0.009 0.000 0.979 44 R CB -0.734 29.590 30.300 0.040 0.000 0.869 44 R HN 0.234 nan 8.270 nan 0.000 0.452 45 V N -1.890 118.023 119.914 -0.002 0.000 2.453 45 V HA -0.297 3.823 4.120 0.000 0.000 0.252 45 V C 1.478 177.614 176.094 0.071 0.000 1.068 45 V CA 1.963 64.314 62.300 0.086 0.000 1.070 45 V CB -0.850 30.953 31.823 -0.033 0.000 0.664 45 V HN 0.393 nan 8.190 nan 0.000 0.461 46 H N 0.351 119.433 119.070 0.021 0.000 2.543 46 H HA 0.042 4.598 4.556 0.000 0.000 0.286 46 H C 2.281 177.539 175.328 -0.116 0.000 1.037 46 H CA 0.879 56.913 56.048 -0.022 0.000 1.250 46 H CB 0.046 29.795 29.762 -0.022 0.000 1.373 46 H HN 0.342 nan 8.280 nan 0.000 0.580 47 R N 0.032 120.423 120.500 -0.181 0.000 2.189 47 R HA -0.087 4.253 4.340 0.000 0.000 0.223 47 R C 0.818 176.774 176.300 -0.574 0.000 1.092 47 R CA 0.971 56.780 56.100 -0.485 0.000 0.989 47 R CB -0.246 29.548 30.300 -0.842 0.000 0.876 47 R HN 0.415 nan 8.270 nan 0.000 0.457 48 F N -0.691 119.288 119.950 0.048 0.000 2.619 48 F HA 0.354 4.881 4.527 0.000 0.000 0.281 48 F C 0.843 176.667 175.800 0.040 0.000 1.065 48 F CA -0.238 57.782 58.000 0.033 0.000 1.304 48 F CB 0.484 39.493 39.000 0.016 0.000 1.059 48 F HN -0.255 nan 8.300 nan 0.000 0.648 49 I N 0.107 120.817 120.570 0.234 0.000 2.468 49 I HA 0.235 4.405 4.170 0.000 0.000 0.284 49 I C -0.436 175.804 176.117 0.205 0.000 1.038 49 I CA -0.509 60.895 61.300 0.173 0.000 1.083 49 I CB 1.607 39.695 38.000 0.148 0.000 1.223 49 I HN -0.181 nan 8.210 nan 0.000 0.443 50 S N 4.229 120.002 115.700 0.120 0.000 2.579 50 S HA 0.119 4.589 4.470 0.000 0.000 0.275 50 S C 0.485 175.113 174.600 0.047 0.000 1.345 50 S CA -0.061 58.167 58.200 0.047 0.000 1.031 50 S CB 0.611 63.801 63.200 -0.016 0.000 0.892 50 S HN 0.812 nan 8.310 nan 0.000 0.529 51 D N -1.137 119.184 120.400 -0.131 0.000 2.439 51 D HA -0.177 4.463 4.640 0.000 0.000 0.172 51 D C 0.346 176.697 176.300 0.086 0.000 1.026 51 D CA 1.403 55.357 54.000 -0.077 0.000 1.043 51 D CB -1.703 39.080 40.800 -0.028 0.000 1.098 51 D HN 0.702 nan 8.370 nan 0.000 0.467 52 I N -0.555 120.154 120.570 0.232 0.000 2.754 52 I HA 0.326 4.496 4.170 0.000 0.000 0.285 52 I C -2.024 174.235 176.117 0.237 0.000 1.166 52 I CA -1.357 60.055 61.300 0.188 0.000 1.417 52 I CB 0.115 38.190 38.000 0.126 0.000 1.382 52 I HN -0.240 nan 8.210 nan 0.000 0.588 53 P HA 0.126 nan 4.420 nan 0.000 0.271 53 P C -0.557 176.782 177.300 0.064 0.000 1.216 53 P CA -0.151 63.006 63.100 0.094 0.000 0.776 53 P CB 1.237 32.969 31.700 0.053 0.000 0.881 54 V N 1.606 121.560 119.914 0.066 0.000 2.459 54 V HA 0.671 4.791 4.120 0.000 0.000 0.295 54 V C -0.419 175.689 176.094 0.025 0.000 1.029 54 V CA -0.809 61.502 62.300 0.017 0.000 0.874 54 V CB 1.108 32.934 31.823 0.005 0.000 0.985 54 V HN 0.257 nan 8.190 nan 0.000 0.438 55 L N 3.524 124.755 121.223 0.013 0.000 2.333 55 L HA 0.656 4.996 4.340 0.000 0.000 0.263 55 L C 0.272 177.151 176.870 0.014 0.000 1.014 55 L CA -0.372 54.478 54.840 0.017 0.000 0.820 55 L CB 2.200 44.269 42.059 0.016 0.000 1.352 55 L HN 0.833 nan 8.230 nan 0.000 0.421 56 D N -0.807 119.602 120.400 0.016 0.000 2.395 56 D HA 0.086 4.726 4.640 0.000 0.000 0.213 56 D C -0.508 175.801 176.300 0.015 0.000 1.110 56 D CA -0.094 53.916 54.000 0.016 0.000 0.835 56 D CB -0.045 40.765 40.800 0.017 0.000 0.965 56 D HN 0.547 nan 8.370 nan 0.000 0.505 57 N N -0.727 117.981 118.700 0.015 0.000 2.504 57 N HA 0.035 4.775 4.740 0.000 0.000 0.268 57 N C 0.192 175.710 175.510 0.013 0.000 1.184 57 N CA -0.600 52.459 53.050 0.014 0.000 0.875 57 N CB 1.792 40.286 38.487 0.012 0.000 1.630 57 N HN -0.220 nan 8.380 nan 0.000 0.486 58 V N 1.255 121.177 119.914 0.013 0.000 2.343 58 V HA -0.080 4.040 4.120 0.000 0.000 0.247 58 V C -0.761 175.338 176.094 0.010 0.000 1.051 58 V CA 1.765 64.074 62.300 0.014 0.000 1.036 58 V CB -1.434 30.397 31.823 0.014 0.000 0.654 58 V HN 0.638 nan 8.190 nan 0.000 0.451 59 P HA -0.117 nan 4.420 nan 0.000 0.216 59 P C 0.811 178.115 177.300 0.007 0.000 1.153 59 P CA 1.866 64.968 63.100 0.004 0.000 0.858 59 P CB -0.143 31.558 31.700 0.002 0.000 0.789 63 N N 0.940 119.645 118.700 0.008 0.000 2.216 63 N HA -0.096 4.644 4.740 0.000 0.000 0.183 63 N C 1.382 176.897 175.510 0.008 0.000 1.017 63 N CA 1.375 54.430 53.050 0.007 0.000 0.861 63 N CB 0.043 38.533 38.487 0.006 0.000 0.986 63 N HN 0.515 nan 8.380 nan 0.000 0.428 64 Q N -0.133 119.673 119.800 0.010 0.000 2.396 64 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 64 Q C -0.357 175.650 176.000 0.011 0.000 0.906 64 Q CA 0.301 56.110 55.803 0.010 0.000 0.927 64 Q CB 1.210 29.955 28.738 0.012 0.000 1.069 64 Q HN 0.012 nan 8.270 nan 0.000 0.523 65 V N 2.399 122.320 119.914 0.012 0.000 2.443 65 V HA 0.310 4.430 4.120 0.000 0.000 0.293 65 V C -2.503 173.597 176.094 0.010 0.000 1.021 65 V CA -2.191 60.117 62.300 0.012 0.000 0.848 65 V CB 1.395 33.227 31.823 0.015 0.000 0.998 65 V HN -0.027 nan 8.190 nan 0.000 0.424 66 P HA 0.314 nan 4.420 nan 0.000 0.262 66 P C -0.854 176.450 177.300 0.006 0.000 1.199 66 P CA 0.376 63.479 63.100 0.005 0.000 0.763 66 P CB 0.372 32.073 31.700 0.001 0.000 0.790 67 L N 2.711 123.940 121.223 0.010 0.000 2.409 67 L HA 0.364 4.704 4.340 0.000 0.000 0.262 67 L C 0.558 177.440 176.870 0.020 0.000 0.992 67 L CA -0.615 54.235 54.840 0.017 0.000 0.817 67 L CB 2.655 44.729 42.059 0.027 0.000 1.350 67 L HN 0.235 nan 8.230 nan 0.000 0.411 68 D N 0.780 121.195 120.400 0.025 0.000 2.379 68 D HA 0.249 4.889 4.640 0.000 0.000 0.218 68 D C 0.223 176.563 176.300 0.068 0.000 1.006 68 D CA 0.549 54.567 54.000 0.030 0.000 0.893 68 D CB 1.419 42.224 40.800 0.008 0.000 1.019 68 D HN 0.492 nan 8.370 nan 0.000 0.503 69 A N 0.813 123.700 122.820 0.111 0.000 2.515 69 A HA 0.571 4.892 4.320 0.000 0.000 0.298 69 A C -0.667 177.007 177.584 0.150 0.000 1.059 69 A CA -0.707 51.446 52.037 0.193 0.000 0.698 69 A CB 1.809 21.041 19.000 0.386 0.000 1.289 69 A HN -0.056 nan 8.150 nan 0.000 0.404 70 V N -0.090 119.903 119.914 0.131 0.000 2.667 70 V HA 0.931 5.051 4.120 0.000 0.000 0.308 70 V C -0.215 175.908 176.094 0.047 0.000 1.048 70 V CA -0.592 61.755 62.300 0.079 0.000 0.928 70 V CB 1.101 32.956 31.823 0.054 0.000 1.004 70 V HN 0.822 nan 8.190 nan 0.000 0.444 74 G N 0.432 109.375 108.800 0.239 0.000 3.166 74 G HA2 0.854 4.815 3.960 0.000 0.000 0.267 74 G HA3 0.854 4.815 3.960 0.000 0.000 0.267 74 G C -3.323 171.317 174.900 -0.435 0.000 1.256 74 G CA -1.449 43.612 45.100 -0.065 0.000 0.859 74 G HN 0.249 nan 8.290 nan 0.000 0.590 75 P HA 0.270 nan 4.420 nan 0.000 0.274 75 P C -1.900 174.859 177.300 -0.901 0.000 1.246 75 P CA -1.252 61.451 63.100 -0.662 0.000 0.795 75 P CB 1.124 32.631 31.700 -0.321 0.000 1.006 76 P HA -0.162 nan 4.420 nan 0.000 0.221 76 P C 1.461 178.583 177.300 -0.295 0.000 1.150 76 P CA 1.374 64.124 63.100 -0.583 0.000 0.800 76 P CB -0.274 31.084 31.700 -0.570 0.000 0.787 77 Q N -0.148 119.488 119.800 -0.273 0.000 2.096 77 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 77 Q C 2.065 178.049 176.000 -0.027 0.000 0.982 77 Q CA 1.372 57.124 55.803 -0.084 0.000 0.850 77 Q CB -1.363 27.337 28.738 -0.062 0.000 0.901 77 Q HN 0.204 nan 8.270 nan 0.000 0.422 78 L N 0.503 121.649 121.223 -0.129 0.000 2.072 78 L HA -0.087 4.253 4.340 0.000 0.000 0.205 78 L C 2.173 179.058 176.870 0.026 0.000 1.079 78 L CA 1.852 56.652 54.840 -0.067 0.000 0.752 78 L CB -0.506 41.490 42.059 -0.106 0.000 0.906 78 L HN 0.233 nan 8.230 nan 0.000 0.436 79 H N -1.867 117.177 119.070 -0.044 0.000 2.352 79 H HA -0.211 4.345 4.556 0.000 0.000 0.299 79 H C 1.929 177.240 175.328 -0.028 0.000 1.097 79 H CA 1.634 57.660 56.048 -0.037 0.000 1.311 79 H CB -0.195 29.530 29.762 -0.061 0.000 1.377 79 H HN 0.467 nan 8.280 nan 0.000 0.504 80 F N 1.926 121.850 119.950 -0.043 0.000 2.039 80 F HA -0.071 4.456 4.527 0.000 0.000 0.294 80 F C 1.544 177.292 175.800 -0.088 0.000 1.130 80 F CA 1.063 58.990 58.000 -0.121 0.000 1.189 80 F CB -0.224 38.687 39.000 -0.148 0.000 0.983 80 F HN 0.071 nan 8.300 nan 0.000 0.471 84 L N 0.600 121.688 121.223 -0.225 0.000 2.017 84 L HA 0.046 4.386 4.340 0.000 0.000 0.208 84 L C 2.644 179.441 176.870 -0.120 0.000 1.073 84 L CA 1.222 55.929 54.840 -0.222 0.000 0.745 84 L CB -0.352 41.478 42.059 -0.381 0.000 0.894 84 L HN 0.297 nan 8.230 nan 0.000 0.432 85 L N 0.299 121.458 121.223 -0.107 0.000 1.989 85 L HA -0.056 4.284 4.340 0.000 0.000 0.211 85 L C 1.765 178.618 176.870 -0.028 0.000 1.071 85 L CA 1.516 56.320 54.840 -0.059 0.000 0.749 85 L CB -0.830 41.200 42.059 -0.048 0.000 0.890 85 L HN 0.159 nan 8.230 nan 0.000 0.431 89 K N 2.418 122.819 120.400 0.002 0.000 2.469 89 K HA 0.431 4.751 4.320 0.000 0.000 0.201 89 K C 1.227 177.835 176.600 0.012 0.000 1.028 89 K CA 0.614 56.904 56.287 0.006 0.000 1.170 89 K CB -0.249 32.255 32.500 0.006 0.000 0.874 89 K HN 0.945 nan 8.250 nan 0.000 0.507 90 G N 1.173 109.983 108.800 0.016 0.000 2.221 90 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 90 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 90 G C 0.029 174.946 174.900 0.027 0.000 1.041 90 G CA 0.260 45.374 45.100 0.022 0.000 0.807 90 G HN 0.149 nan 8.290 nan 0.000 0.502 91 V N 1.180 121.113 119.914 0.032 0.000 2.427 91 V HA 0.322 4.442 4.120 0.000 0.000 0.286 91 V C 0.629 176.760 176.094 0.061 0.000 1.034 91 V CA -1.294 61.033 62.300 0.044 0.000 0.893 91 V CB 1.467 33.317 31.823 0.044 0.000 0.982 91 V HN 0.387 nan 8.190 nan 0.000 0.452 92 N N 2.998 121.741 118.700 0.071 0.000 2.492 92 N HA 0.233 4.973 4.740 0.000 0.000 0.260 92 N C -0.680 174.967 175.510 0.228 0.000 1.215 92 N CA -0.013 53.104 53.050 0.111 0.000 0.923 92 N CB 1.765 40.265 38.487 0.022 0.000 1.092 92 N HN 0.381 nan 8.380 nan 0.000 0.448 93 V N 3.191 123.249 119.914 0.239 0.000 2.483 93 V HA 0.340 4.460 4.120 0.000 0.000 0.297 93 V C -0.743 175.297 176.094 -0.090 0.000 1.027 93 V CA -0.785 61.584 62.300 0.116 0.000 0.855 93 V CB 1.034 32.915 31.823 0.096 0.000 0.995 93 V HN 0.487 nan 8.190 nan 0.000 0.424 94 F N 6.747 126.376 119.950 -0.534 0.000 2.467 94 F HA 0.790 5.317 4.527 0.000 0.000 0.336 94 F C -0.255 175.238 175.800 -0.512 0.000 1.123 94 F CA -0.654 56.802 58.000 -0.908 0.000 0.964 94 F CB 1.692 39.723 39.000 -1.615 0.000 1.136 94 F HN 0.385 nan 8.300 nan 0.000 0.447 95 V N 2.807 122.231 119.914 -0.816 0.000 2.735 95 V HA 0.581 4.701 4.120 0.000 0.000 0.310 95 V C -0.259 175.388 176.094 -0.745 0.000 1.061 95 V CA -0.907 60.958 62.300 -0.724 0.000 0.913 95 V CB 1.505 32.851 31.823 -0.796 0.000 1.005 95 V HN 0.658 nan 8.190 nan 0.000 0.428 96 E N 2.321 122.254 120.200 -0.445 0.000 2.438 96 E HA 0.155 4.505 4.350 0.000 0.000 0.261 96 E C -0.192 176.361 176.600 -0.079 0.000 1.103 96 E CA -0.076 56.258 56.400 -0.111 0.000 0.959 96 E CB 0.775 30.558 29.700 0.140 0.000 0.958 96 E HN 0.892 nan 8.360 nan 0.000 0.447 97 K N 2.109 122.516 120.400 0.012 0.000 2.295 97 K HA 0.309 4.629 4.320 0.000 0.000 0.270 97 K C -2.400 174.239 176.600 0.064 0.000 1.011 97 K CA -1.595 54.698 56.287 0.009 0.000 0.953 97 K CB -0.562 31.873 32.500 -0.108 0.000 0.956 97 K HN 0.089 nan 8.250 nan 0.000 0.477 98 P HA 0.248 nan 4.420 nan 0.000 0.286 98 P C -2.185 175.172 177.300 0.094 0.000 1.261 98 P CA -2.118 60.982 63.100 -0.000 0.000 0.821 98 P CB 1.056 32.703 31.700 -0.089 0.000 1.013 99 P HA -0.007 nan 4.420 nan 0.000 0.229 99 P C 0.009 177.319 177.300 0.016 0.000 1.160 99 P CA 0.645 63.797 63.100 0.086 0.000 0.777 99 P CB 0.043 31.778 31.700 0.058 0.000 0.814 100 C N -4.572 114.712 119.300 -0.027 0.000 3.259 100 C HA 0.763 5.223 4.460 0.000 0.000 0.344 100 C C 1.429 176.389 174.990 -0.050 0.000 1.401 100 C CA -0.232 58.719 59.018 -0.113 0.000 1.219 100 C CB 0.943 28.552 27.740 -0.218 0.000 1.521 100 C HN 0.061 nan 8.230 nan 0.000 0.455 101 A N 0.063 122.810 122.820 -0.123 0.000 2.044 101 A HA 0.538 4.858 4.320 0.000 0.000 0.213 101 A C 0.974 178.604 177.584 0.077 0.000 1.169 101 A CA 1.515 53.538 52.037 -0.024 0.000 0.724 101 A CB -0.472 18.492 19.000 -0.060 0.000 0.840 101 A HN 1.886 nan 8.150 nan 0.000 0.463 102 T N -4.318 110.247 114.554 0.019 0.000 2.906 102 T HA 0.453 4.803 4.350 0.000 0.000 0.295 102 T C 0.715 175.452 174.700 0.062 0.000 1.061 102 T CA -0.165 61.966 62.100 0.052 0.000 1.000 102 T CB 1.148 69.979 68.868 -0.061 0.000 1.103 102 T HN 0.255 nan 8.240 nan 0.000 0.486 103 L N 1.279 122.593 121.223 0.151 0.000 2.043 103 L HA -0.037 4.303 4.340 0.000 0.000 0.212 103 L C 2.459 179.290 176.870 -0.065 0.000 1.075 103 L CA 2.560 57.441 54.840 0.069 0.000 0.752 103 L CB -0.988 41.128 42.059 0.096 0.000 0.891 103 L HN 1.004 nan 8.230 nan 0.000 0.432 104 E N -0.722 119.442 120.200 -0.060 0.000 2.106 104 E HA -0.248 4.102 4.350 0.000 0.000 0.192 104 E C 1.995 178.529 176.600 -0.110 0.000 0.984 104 E CA 1.339 57.696 56.400 -0.072 0.000 0.806 104 E CB -0.151 29.513 29.700 -0.060 0.000 0.750 104 E HN 0.696 nan 8.360 nan 0.000 0.458 105 E N 0.276 120.351 120.200 -0.208 0.000 2.058 105 E HA -0.219 4.131 4.350 0.000 0.000 0.194 105 E C 2.182 178.687 176.600 -0.158 0.000 0.997 105 E CA 1.157 57.375 56.400 -0.303 0.000 0.801 105 E CB -0.145 29.138 29.700 -0.695 0.000 0.746 105 E HN 0.232 nan 8.360 nan 0.000 0.450 106 L N 1.496 122.543 121.223 -0.293 0.000 2.083 106 L HA -0.197 4.143 4.340 0.000 0.000 0.209 106 L C 1.911 178.657 176.870 -0.207 0.000 1.083 106 L CA 1.800 56.413 54.840 -0.379 0.000 0.752 106 L CB -0.121 41.548 42.059 -0.649 0.000 0.899 106 L HN 0.031 nan 8.230 nan 0.000 0.433 107 E N -1.345 118.778 120.200 -0.128 0.000 2.106 107 E HA -0.183 4.167 4.350 0.000 0.000 0.192 107 E C 1.951 178.532 176.600 -0.032 0.000 0.984 107 E CA 1.678 58.042 56.400 -0.060 0.000 0.806 107 E CB -0.086 29.591 29.700 -0.038 0.000 0.750 107 E HN 0.528 nan 8.360 nan 0.000 0.458 108 T N 1.210 115.761 114.554 -0.004 0.000 2.674 108 T HA -0.145 4.205 4.350 0.000 0.000 0.265 108 T C 1.646 176.325 174.700 -0.035 0.000 1.039 108 T CA 0.664 62.781 62.100 0.029 0.000 1.150 108 T CB -0.192 68.770 68.868 0.156 0.000 0.864 108 T HN 0.002 nan 8.240 nan 0.000 0.427 109 L N 0.989 122.154 121.223 -0.097 0.000 1.997 109 L HA -0.088 4.252 4.340 0.000 0.000 0.216 109 L C 2.381 179.195 176.870 -0.094 0.000 1.074 109 L CA 1.552 56.218 54.840 -0.290 0.000 0.763 109 L CB -1.243 40.380 42.059 -0.726 0.000 0.890 109 L HN 0.339 nan 8.230 nan 0.000 0.434 110 I N -0.729 119.821 120.570 -0.033 0.000 2.208 110 I HA -0.329 3.841 4.170 0.000 0.000 0.245 110 I C 2.243 178.396 176.117 0.061 0.000 1.097 110 I CA 1.661 63.010 61.300 0.081 0.000 1.363 110 I CB -0.345 37.683 38.000 0.047 0.000 1.051 110 I HN 0.300 nan 8.210 nan 0.000 0.413 111 D N 0.850 121.263 120.400 0.021 0.000 2.117 111 D HA -0.149 4.491 4.640 0.000 0.000 0.197 111 D C 2.171 178.482 176.300 0.019 0.000 0.987 111 D CA 1.505 55.515 54.000 0.017 0.000 0.829 111 D CB 0.044 40.848 40.800 0.005 0.000 0.961 111 D HN 0.291 nan 8.370 nan 0.000 0.460 112 A N 0.190 123.014 122.820 0.007 0.000 1.972 112 A HA 0.052 4.372 4.320 0.000 0.000 0.219 112 A C 2.259 179.866 177.584 0.039 0.000 1.169 112 A CA 1.998 54.035 52.037 0.001 0.000 0.635 112 A CB -0.745 18.227 19.000 -0.046 0.000 0.810 112 A HN 0.301 nan 8.150 nan 0.000 0.446 113 A N -0.845 122.027 122.820 0.087 0.000 2.016 113 A HA 0.014 4.334 4.320 0.000 0.000 0.217 113 A C 2.190 179.814 177.584 0.067 0.000 1.162 113 A CA 1.230 53.337 52.037 0.118 0.000 0.662 113 A CB -0.346 18.794 19.000 0.234 0.000 0.812 113 A HN 0.516 nan 8.150 nan 0.000 0.450 114 R N -0.402 120.131 120.500 0.056 0.000 2.075 114 R HA 0.023 4.363 4.340 0.000 0.000 0.226 114 R C 2.199 178.519 176.300 0.032 0.000 1.114 114 R CA 0.899 57.022 56.100 0.038 0.000 0.972 114 R CB -0.166 30.154 30.300 0.034 0.000 0.869 114 R HN 0.449 nan 8.270 nan 0.000 0.437 115 R N -0.050 120.467 120.500 0.028 0.000 2.115 115 R HA -0.048 4.292 4.340 0.000 0.000 0.230 115 R C 2.224 178.539 176.300 0.025 0.000 1.111 115 R CA 1.624 57.737 56.100 0.022 0.000 0.976 115 R CB -0.019 30.290 30.300 0.014 0.000 0.870 115 R HN 0.275 nan 8.270 nan 0.000 0.445 116 S N -0.203 115.514 115.700 0.029 0.000 2.528 116 S HA -0.051 4.419 4.470 0.000 0.000 0.219 116 S C 0.298 174.922 174.600 0.040 0.000 0.985 116 S CA 0.317 58.535 58.200 0.030 0.000 0.914 116 S CB 0.204 63.421 63.200 0.029 0.000 0.776 116 S HN 0.255 nan 8.310 nan 0.000 0.526 117 D N 0.649 121.074 120.400 0.042 0.000 2.697 117 D HA -0.138 4.502 4.640 0.000 0.000 0.235 117 D C -0.158 176.167 176.300 0.041 0.000 1.167 117 D CA 0.954 54.988 54.000 0.056 0.000 0.656 117 D CB -1.547 39.319 40.800 0.109 0.000 1.025 117 D HN 0.677 nan 8.370 nan 0.000 0.419 118 V N -3.476 116.438 119.914 0.000 0.000 3.046 118 V HA 0.771 4.891 4.120 0.000 0.000 0.316 118 V C 0.602 176.644 176.094 -0.087 0.000 1.104 118 V CA -1.028 61.255 62.300 -0.029 0.000 1.006 118 V CB 2.153 33.983 31.823 0.010 0.000 1.058 118 V HN -0.089 nan 8.190 nan 0.000 0.440 119 V N 3.173 123.002 119.914 -0.142 0.000 2.508 119 V HA 0.499 4.620 4.120 0.000 0.000 0.281 119 V C 0.722 176.804 176.094 -0.020 0.000 1.041 119 V CA 0.667 62.871 62.300 -0.160 0.000 1.016 119 V CB 0.773 32.370 31.823 -0.376 0.000 0.984 119 V HN 1.240 nan 8.190 nan 0.000 0.478 120 S N 3.732 119.406 115.700 -0.043 0.000 2.578 120 S HA 0.958 5.428 4.470 0.000 0.000 0.301 120 S C -0.220 174.238 174.600 -0.237 0.000 1.091 120 S CA -0.134 57.929 58.200 -0.229 0.000 1.032 120 S CB 2.146 65.010 63.200 -0.561 0.000 1.064 120 S HN 1.251 nan 8.310 nan 0.000 0.508 121 G N 0.273 108.768 108.800 -0.509 0.000 2.703 121 G HA2 0.561 4.521 3.960 0.000 0.000 0.294 121 G HA3 0.561 4.521 3.960 0.000 0.000 0.294 121 G C -1.790 172.684 174.900 -0.709 0.000 1.451 121 G CA -0.614 44.287 45.100 -0.332 0.000 0.869 121 G HN 0.940 nan 8.290 nan 0.000 0.516 122 V N 0.447 120.111 119.914 -0.417 0.000 2.628 122 V HA 0.830 4.950 4.120 0.000 0.000 0.306 122 V C 1.116 176.951 176.094 -0.431 0.000 1.045 122 V CA -0.029 61.986 62.300 -0.474 0.000 0.905 122 V CB 1.637 33.389 31.823 -0.117 0.000 0.997 122 V HN 1.118 nan 8.190 nan 0.000 0.436 126 F N 2.289 122.238 119.950 -0.001 0.000 2.126 126 F HA 0.032 4.559 4.527 0.000 0.000 0.299 126 F C 2.470 178.262 175.800 -0.013 0.000 1.096 126 F CA 1.541 59.498 58.000 -0.072 0.000 1.255 126 F CB -0.321 38.569 39.000 -0.184 0.000 0.997 126 F HN 0.170 nan 8.300 nan 0.000 0.479 127 K N -0.473 120.036 120.400 0.182 0.000 2.211 127 K HA -0.194 4.126 4.320 0.000 0.000 0.204 127 K C 1.381 177.776 176.600 -0.341 0.000 1.047 127 K CA 1.497 57.703 56.287 -0.135 0.000 0.935 127 K CB -0.313 31.997 32.500 -0.316 0.000 0.728 127 K HN 0.279 nan 8.250 nan 0.000 0.452 128 F N 0.358 120.336 119.950 0.048 0.000 2.695 128 F HA 0.313 4.840 4.527 0.000 0.000 0.303 128 F C 0.742 176.556 175.800 0.025 0.000 1.091 128 F CA -0.427 57.599 58.000 0.043 0.000 1.300 128 F CB 0.243 39.300 39.000 0.095 0.000 1.071 128 F HN -0.100 nan 8.300 nan 0.000 0.578 129 A N 1.335 124.231 122.820 0.127 0.000 2.546 129 A HA 0.032 4.352 4.320 0.000 0.000 0.243 129 A C 1.874 179.481 177.584 0.039 0.000 1.063 129 A CA -0.194 51.869 52.037 0.044 0.000 0.757 129 A CB 0.070 19.050 19.000 -0.034 0.000 0.991 129 A HN 0.439 nan 8.150 nan 0.000 0.503 130 R N 3.011 123.532 120.500 0.036 0.000 2.096 130 R HA -0.147 4.193 4.340 0.000 0.000 0.240 130 R C -0.840 175.429 176.300 -0.051 0.000 1.139 130 R CA 2.199 58.301 56.100 0.004 0.000 0.952 130 R CB -0.898 29.408 30.300 0.010 0.000 0.854 130 R HN 0.686 nan 8.270 nan 0.000 0.436 131 P HA -0.048 nan 4.420 nan 0.000 0.221 131 P C 1.491 178.772 177.300 -0.032 0.000 1.150 131 P CA 0.869 63.917 63.100 -0.087 0.000 0.800 131 P CB -0.011 31.674 31.700 -0.026 0.000 0.787 132 V N 0.729 120.664 119.914 0.036 0.000 2.427 132 V HA -0.165 3.955 4.120 0.000 0.000 0.248 132 V C 2.927 179.044 176.094 0.039 0.000 1.051 132 V CA 1.566 63.935 62.300 0.114 0.000 1.048 132 V CB -1.145 30.772 31.823 0.157 0.000 0.666 132 V HN 0.056 nan 8.190 nan 0.000 0.456 133 R N -0.271 120.206 120.500 -0.038 0.000 2.091 133 R HA -0.226 4.114 4.340 0.000 0.000 0.238 133 R C 2.455 178.692 176.300 -0.104 0.000 1.136 133 R CA 1.960 58.008 56.100 -0.087 0.000 0.959 133 R CB -0.182 30.080 30.300 -0.064 0.000 0.856 133 R HN 0.620 nan 8.270 nan 0.000 0.437 134 Q N -0.161 119.562 119.800 -0.129 0.000 2.084 134 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 134 Q C 2.087 177.996 176.000 -0.152 0.000 0.978 134 Q CA 1.142 56.831 55.803 -0.190 0.000 0.844 134 Q CB -0.060 28.485 28.738 -0.322 0.000 0.898 134 Q HN 0.187 nan 8.270 nan 0.000 0.426 135 L N 0.652 121.830 121.223 -0.075 0.000 2.017 135 L HA -0.183 4.157 4.340 0.000 0.000 0.208 135 L C 2.230 179.116 176.870 0.027 0.000 1.073 135 L CA 1.760 56.592 54.840 -0.014 0.000 0.745 135 L CB -0.349 41.761 42.059 0.084 0.000 0.894 135 L HN 0.083 nan 8.230 nan 0.000 0.432 136 R N -0.660 119.860 120.500 0.034 0.000 2.120 136 R HA -0.097 4.243 4.340 0.000 0.000 0.234 136 R C 0.834 177.025 176.300 -0.181 0.000 1.123 136 R CA 0.566 56.574 56.100 -0.154 0.000 0.975 136 R CB -0.304 29.790 30.300 -0.343 0.000 0.866 136 R HN 0.495 nan 8.270 nan 0.000 0.446 140 Q N 0.971 120.689 119.800 -0.137 0.000 2.246 140 Q HA 0.353 4.693 4.340 0.000 0.000 0.202 140 Q C -0.296 175.690 176.000 -0.023 0.000 0.883 140 Q CA 0.121 55.886 55.803 -0.063 0.000 0.952 140 Q CB 1.137 29.826 28.738 -0.080 0.000 1.078 140 Q HN 0.227 nan 8.270 nan 0.000 0.493 141 V N 0.805 120.716 119.914 -0.005 0.000 2.459 141 V HA 0.040 4.160 4.120 0.000 0.000 0.295 141 V C 0.519 176.669 176.094 0.093 0.000 1.029 141 V CA -0.322 61.997 62.300 0.032 0.000 0.874 141 V CB 1.772 33.608 31.823 0.021 0.000 0.985 141 V HN 0.085 nan 8.190 nan 0.000 0.438 142 D N 2.451 122.892 120.400 0.067 0.000 2.106 142 D HA -0.175 4.465 4.640 0.000 0.000 0.191 142 D C 1.900 178.253 176.300 0.088 0.000 0.997 142 D CA 1.799 55.841 54.000 0.070 0.000 0.834 142 D CB 0.263 41.089 40.800 0.043 0.000 0.956 142 D HN 0.757 nan 8.370 nan 0.000 0.448 143 E N -1.062 119.189 120.200 0.085 0.000 2.331 143 E HA -0.177 4.173 4.350 0.000 0.000 0.199 143 E C 1.778 178.448 176.600 0.117 0.000 1.008 143 E CA 0.148 56.596 56.400 0.081 0.000 0.843 143 E CB -0.206 29.539 29.700 0.075 0.000 0.761 143 E HN 0.385 nan 8.360 nan 0.000 0.507 144 F N 0.796 120.753 119.950 0.012 0.000 2.325 144 F HA 0.006 4.533 4.527 0.000 0.000 0.299 144 F C 1.324 177.134 175.800 0.016 0.000 1.090 144 F CA 1.287 59.296 58.000 0.015 0.000 1.392 144 F CB 0.097 39.104 39.000 0.012 0.000 1.053 144 F HN 0.052 nan 8.300 nan 0.000 0.521 145 G N 0.771 109.630 108.800 0.098 0.000 2.593 145 G HA2 -0.267 3.693 3.960 0.000 0.000 0.237 145 G HA3 -0.267 3.693 3.960 0.000 0.000 0.237 145 G C -0.544 174.421 174.900 0.107 0.000 1.312 145 G CA -0.135 44.978 45.100 0.022 0.000 0.896 145 G HN 0.461 nan 8.290 nan 0.000 0.574 146 E N -0.259 119.966 120.200 0.042 0.000 2.283 146 E HA 0.530 4.880 4.350 0.000 0.000 0.271 146 E C -0.217 176.442 176.600 0.098 0.000 1.031 146 E CA -0.277 56.183 56.400 0.099 0.000 0.868 146 E CB 0.987 30.722 29.700 0.060 0.000 1.094 146 E HN 0.410 nan 8.360 nan 0.000 0.401 147 T N 2.598 117.274 114.554 0.204 0.000 2.737 147 T HA 0.143 4.493 4.350 0.000 0.000 0.296 147 T C 1.031 175.799 174.700 0.113 0.000 0.922 147 T CA -0.106 62.125 62.100 0.218 0.000 1.079 147 T CB 0.220 69.243 68.868 0.260 0.000 0.892 147 T HN 0.334 nan 8.240 nan 0.000 0.514 148 L N 1.939 123.213 121.223 0.085 0.000 2.221 148 L HA 0.286 4.626 4.340 0.000 0.000 0.202 148 L C 0.743 177.719 176.870 0.177 0.000 1.074 148 L CA 0.582 55.482 54.840 0.101 0.000 0.795 148 L CB 0.058 42.155 42.059 0.063 0.000 0.960 148 L HN 0.616 nan 8.230 nan 0.000 0.458 149 H N -0.810 118.281 119.070 0.035 0.000 2.974 149 H HA 0.609 5.165 4.556 0.000 0.000 0.366 149 H C -1.418 173.921 175.328 0.018 0.000 1.155 149 H CA -0.763 55.307 56.048 0.037 0.000 1.186 149 H CB 1.620 31.395 29.762 0.022 0.000 1.799 149 H HN -0.118 nan 8.280 nan 0.000 0.541 150 I N 3.748 123.911 120.570 -0.677 0.000 2.447 150 I HA 0.257 4.427 4.170 0.000 0.000 0.287 150 I C -0.724 175.052 176.117 -0.569 0.000 1.023 150 I CA -0.497 60.529 61.300 -0.457 0.000 1.083 150 I CB 1.924 39.772 38.000 -0.253 0.000 1.245 150 I HN 0.467 nan 8.210 nan 0.000 0.434 151 Q N 6.893 126.504 119.800 -0.315 0.000 2.322 151 Q HA 0.721 5.061 4.340 0.000 0.000 0.265 151 Q C -1.800 174.149 176.000 -0.085 0.000 0.985 151 Q CA -0.693 55.030 55.803 -0.133 0.000 0.849 151 Q CB 1.733 30.474 28.738 0.004 0.000 1.274 151 Q HN 0.626 nan 8.270 nan 0.000 0.449 152 L N 3.905 125.124 121.223 -0.007 0.000 2.376 152 L HA 0.516 4.856 4.340 0.000 0.000 0.275 152 L C -0.888 176.022 176.870 0.066 0.000 0.987 152 L CA -0.701 54.177 54.840 0.064 0.000 0.828 152 L CB 1.906 44.077 42.059 0.187 0.000 1.249 152 L HN 0.584 nan 8.230 nan 0.000 0.409 153 N N 1.914 120.586 118.700 -0.047 0.000 2.479 153 N HA 0.245 4.985 4.740 0.000 0.000 0.261 153 N C -1.298 174.043 175.510 -0.281 0.000 0.979 153 N CA -0.468 52.467 53.050 -0.192 0.000 0.930 153 N CB 1.653 39.959 38.487 -0.301 0.000 1.172 153 N HN 0.644 nan 8.380 nan 0.000 0.499 154 H N 2.710 121.635 119.070 -0.243 0.000 2.685 154 H HA 0.283 4.839 4.556 0.000 0.000 0.307 154 H C -0.914 174.328 175.328 -0.144 0.000 1.017 154 H CA -0.628 55.406 56.048 -0.025 0.000 1.237 154 H CB 0.499 30.360 29.762 0.164 0.000 1.409 154 H HN 0.367 nan 8.280 nan 0.000 0.488 155 Y N 2.629 123.119 120.300 0.316 0.000 2.420 155 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 155 Y C 0.051 176.184 175.900 0.388 0.000 1.094 155 Y CA -0.768 57.248 58.100 -0.141 0.000 1.126 155 Y CB 1.690 39.769 38.460 -0.635 0.000 1.217 155 Y HN 0.671 nan 8.280 nan 0.000 0.462 156 A N 1.279 124.431 122.820 0.552 0.000 2.602 156 A HA 0.534 4.854 4.320 0.000 0.000 0.290 156 A C -0.463 177.388 177.584 0.446 0.000 1.114 156 A CA -0.800 51.555 52.037 0.529 0.000 0.683 156 A CB 1.007 20.274 19.000 0.444 0.000 1.281 156 A HN 0.781 nan 8.150 nan 0.000 0.416 157 N N -0.444 118.452 118.700 0.327 0.000 2.184 157 N HA 0.175 4.915 4.740 0.000 0.000 0.206 157 N C -0.113 175.487 175.510 0.149 0.000 1.151 157 N CA 0.349 53.525 53.050 0.210 0.000 0.878 157 N CB 0.142 38.734 38.487 0.174 0.000 1.014 157 N HN 0.706 nan 8.380 nan 0.000 0.512 158 K N -1.288 119.218 120.400 0.177 0.000 2.533 158 K HA 0.605 4.925 4.320 0.000 0.000 0.272 158 K C -3.257 173.454 176.600 0.184 0.000 0.985 158 K CA -1.892 54.471 56.287 0.126 0.000 0.876 158 K CB 1.735 34.292 32.500 0.094 0.000 1.452 158 K HN -0.242 nan 8.250 nan 0.000 0.439 159 P HA 0.254 nan 4.420 nan 0.000 0.278 159 P C -0.778 176.531 177.300 0.016 0.000 1.238 159 P CA -0.579 62.538 63.100 0.028 0.000 0.794 159 P CB 1.026 32.693 31.700 -0.055 0.000 0.955 160 R N 0.639 121.132 120.500 -0.011 0.000 2.509 160 R HA 0.508 4.848 4.340 0.000 0.000 0.300 160 R C 0.176 176.454 176.300 -0.038 0.000 0.985 160 R CA -0.039 56.046 56.100 -0.026 0.000 1.092 160 R CB 0.709 30.997 30.300 -0.020 0.000 1.237 160 R HN 0.549 nan 8.270 nan 0.000 0.546 161 A N 1.013 123.803 122.820 -0.050 0.000 2.556 161 A HA 0.622 4.942 4.320 0.000 0.000 0.294 161 A C -2.742 174.790 177.584 -0.087 0.000 1.091 161 A CA -1.875 50.126 52.037 -0.060 0.000 0.704 161 A CB 1.219 20.185 19.000 -0.057 0.000 1.300 161 A HN -0.144 nan 8.150 nan 0.000 0.406 162 P HA 0.329 nan 4.420 nan 0.000 0.267 162 P C -0.844 176.345 177.300 -0.186 0.000 1.200 162 P CA 0.290 63.330 63.100 -0.100 0.000 0.772 162 P CB 0.322 31.990 31.700 -0.054 0.000 0.855 163 L N 2.519 123.560 121.223 -0.303 0.000 2.322 163 L HA 0.438 4.778 4.340 0.000 0.000 0.269 163 L C 0.117 176.794 176.870 -0.322 0.000 1.012 163 L CA -0.757 53.714 54.840 -0.616 0.000 0.815 163 L CB 0.765 41.982 42.059 -1.403 0.000 1.295 163 L HN 0.547 nan 8.230 nan 0.000 0.438 164 W N 1.920 123.215 121.300 -0.009 0.000 6.170 164 W HA -0.213 4.447 4.660 0.000 0.000 0.394 164 W C 1.125 177.634 176.519 -0.017 0.000 1.480 164 W CA 0.818 58.152 57.345 -0.018 0.000 1.027 164 W CB -2.251 27.191 29.460 -0.030 0.000 2.638 164 W HN 1.032 nan 8.180 nan 0.000 1.547 165 G N -0.837 108.029 108.800 0.109 0.000 2.175 165 G HA2 -0.347 3.614 3.960 0.000 0.000 0.265 165 G HA3 -0.347 3.614 3.960 0.000 0.000 0.265 165 G C 0.484 175.425 174.900 0.068 0.000 0.979 165 G CA 0.483 45.626 45.100 0.072 0.000 0.663 165 G HN 0.376 nan 8.290 nan 0.000 0.533 166 L N 0.039 121.318 121.223 0.093 0.000 2.479 166 L HA 0.213 4.553 4.340 0.000 0.000 0.270 166 L C 1.402 178.290 176.870 0.031 0.000 1.236 166 L CA 0.011 54.897 54.840 0.075 0.000 0.823 166 L CB 0.281 42.410 42.059 0.116 0.000 1.098 166 L HN 0.023 nan 8.230 nan 0.000 0.500 167 D N -0.727 119.687 120.400 0.024 0.000 2.305 167 D HA -0.027 4.613 4.640 0.000 0.000 0.206 167 D C 0.709 177.011 176.300 0.004 0.000 0.974 167 D CA 0.584 54.590 54.000 0.009 0.000 0.871 167 D CB 0.437 41.242 40.800 0.008 0.000 0.947 167 D HN 0.374 nan 8.370 nan 0.000 0.516 168 S N -0.054 115.654 115.700 0.012 0.000 2.437 168 S HA 0.218 4.688 4.470 0.000 0.000 0.305 168 S C 1.089 175.694 174.600 0.009 0.000 1.109 168 S CA -0.513 57.694 58.200 0.011 0.000 1.099 168 S CB 1.508 64.720 63.200 0.020 0.000 1.004 168 S HN -0.136 nan 8.310 nan 0.000 0.475 169 T N 5.241 119.795 114.554 -0.002 0.000 2.915 169 T HA -0.077 4.273 4.350 0.000 0.000 0.269 169 T C 1.666 176.395 174.700 0.047 0.000 1.071 169 T CA 1.322 63.422 62.100 -0.001 0.000 1.132 169 T CB -0.322 68.533 68.868 -0.021 0.000 0.878 169 T HN 0.586 nan 8.240 nan 0.000 0.479 170 L N 1.429 122.681 121.223 0.048 0.000 2.005 170 L HA 0.096 4.437 4.340 0.000 0.000 0.207 170 L C 2.499 179.445 176.870 0.126 0.000 1.072 170 L CA 1.748 56.646 54.840 0.098 0.000 0.744 170 L CB -0.493 41.602 42.059 0.059 0.000 0.895 170 L HN 0.009 nan 8.230 nan 0.000 0.433 171 R N -0.929 119.614 120.500 0.071 0.000 2.105 171 R HA -0.158 4.182 4.340 0.000 0.000 0.239 171 R C 2.158 178.506 176.300 0.080 0.000 1.135 171 R CA 1.731 57.865 56.100 0.058 0.000 0.967 171 R CB -0.209 30.120 30.300 0.048 0.000 0.861 171 R HN 0.499 nan 8.270 nan 0.000 0.442 172 S N 0.274 116.018 115.700 0.075 0.000 2.355 172 S HA -0.148 4.322 4.470 0.000 0.000 0.222 172 S C 1.419 176.041 174.600 0.037 0.000 1.031 172 S CA 1.266 59.483 58.200 0.029 0.000 0.993 172 S CB -0.439 62.691 63.200 -0.117 0.000 0.859 172 S HN 0.428 nan 8.310 nan 0.000 0.453 173 F N 2.722 122.639 119.950 -0.054 0.000 2.102 173 F HA -0.056 4.471 4.527 0.000 0.000 0.298 173 F C 1.769 177.538 175.800 -0.051 0.000 1.105 173 F CA 1.205 59.174 58.000 -0.052 0.000 1.239 173 F CB -0.573 38.402 39.000 -0.041 0.000 0.991 173 F HN 0.067 nan 8.300 nan 0.000 0.474 174 L N -0.133 120.954 121.223 -0.228 0.000 2.079 174 L HA -0.238 4.102 4.340 0.000 0.000 0.210 174 L C 2.422 179.095 176.870 -0.328 0.000 1.081 174 L CA 1.217 55.848 54.840 -0.347 0.000 0.752 174 L CB -0.713 41.274 42.059 -0.120 0.000 0.896 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 L N -1.110 120.020 121.223 -0.156 0.000 2.249 175 L HA 0.005 4.345 4.340 0.000 0.000 0.207 175 L C 2.661 179.526 176.870 -0.008 0.000 1.090 175 L CA 0.659 55.452 54.840 -0.079 0.000 0.802 175 L CB -0.406 41.719 42.059 0.110 0.000 0.947 175 L HN 0.172 nan 8.230 nan 0.000 0.453 176 A N -1.151 121.681 122.820 0.021 0.000 1.975 176 A HA -0.048 4.272 4.320 0.000 0.000 0.215 176 A C 2.066 179.581 177.584 -0.115 0.000 1.170 176 A CA 0.853 52.931 52.037 0.069 0.000 0.656 176 A CB 0.112 19.143 19.000 0.051 0.000 0.821 176 A HN 0.357 nan 8.150 nan 0.000 0.449 177 Q N -2.091 117.490 119.800 -0.365 0.000 2.546 177 Q HA 0.284 4.624 4.340 0.000 0.000 0.203 177 Q C 2.257 177.966 176.000 -0.484 0.000 0.740 177 Q CA 0.852 56.405 55.803 -0.417 0.000 0.879 177 Q CB -0.539 27.804 28.738 -0.658 0.000 1.265 177 Q HN 0.448 nan 8.270 nan 0.000 0.585 178 A N 1.839 124.180 122.820 -0.797 0.000 2.019 178 A HA -0.097 4.223 4.320 0.000 0.000 0.219 178 A C 2.026 179.432 177.584 -0.298 0.000 1.164 178 A CA 0.919 52.658 52.037 -0.496 0.000 0.644 178 A CB -0.846 17.867 19.000 -0.478 0.000 0.805 178 A HN 0.401 nan 8.150 nan 0.000 0.449 179 I N -0.836 119.514 120.570 -0.366 0.000 2.143 179 I HA -0.399 3.771 4.170 0.000 0.000 0.245 179 I C 2.430 178.371 176.117 -0.293 0.000 1.068 179 I CA 2.037 63.141 61.300 -0.327 0.000 1.326 179 I CB -0.267 37.512 38.000 -0.367 0.000 1.028 179 I HN 0.463 nan 8.210 nan 0.000 0.412 180 H N 0.420 119.297 119.070 -0.322 0.000 2.289 180 H HA -0.164 4.392 4.556 0.000 0.000 0.296 180 H C 2.342 177.393 175.328 -0.461 0.000 1.091 180 H CA 2.413 58.141 56.048 -0.533 0.000 1.274 180 H CB -0.822 28.232 29.762 -1.180 0.000 1.364 180 H HN 0.521 nan 8.280 nan 0.000 0.490 181 T N -1.021 113.406 114.554 -0.210 0.000 3.043 181 T HA 0.077 4.427 4.350 0.000 0.000 0.263 181 T C 2.312 177.018 174.700 0.009 0.000 1.094 181 T CA 0.372 62.409 62.100 -0.104 0.000 1.127 181 T CB -0.308 68.589 68.868 0.050 0.000 0.905 181 T HN 0.174 nan 8.240 nan 0.000 0.490 182 I N 2.125 122.685 120.570 -0.017 0.000 2.226 182 I HA -0.128 4.042 4.170 0.000 0.000 0.245 182 I C 2.499 178.640 176.117 0.039 0.000 1.100 182 I CA 1.904 63.215 61.300 0.018 0.000 1.374 182 I CB -0.444 37.540 38.000 -0.027 0.000 1.057 182 I HN 0.277 nan 8.210 nan 0.000 0.413 183 D N 1.074 121.470 120.400 -0.006 0.000 2.178 183 D HA -0.136 4.504 4.640 0.000 0.000 0.202 183 D C 2.317 178.633 176.300 0.026 0.000 0.974 183 D CA 0.906 54.911 54.000 0.009 0.000 0.841 183 D CB 0.058 40.847 40.800 -0.017 0.000 0.953 183 D HN 0.211 nan 8.370 nan 0.000 0.478 184 L N 0.100 121.351 121.223 0.046 0.000 2.079 184 L HA -0.159 4.181 4.340 0.000 0.000 0.210 184 L C 2.574 179.577 176.870 0.221 0.000 1.081 184 L CA 1.181 56.112 54.840 0.151 0.000 0.752 184 L CB -0.568 41.623 42.059 0.221 0.000 0.896 184 L HN 0.142 nan 8.230 nan 0.000 0.433 185 A N 0.350 123.271 122.820 0.168 0.000 1.877 185 A HA -0.193 4.127 4.320 0.000 0.000 0.216 185 A C 2.101 179.741 177.584 0.094 0.000 1.186 185 A CA 1.373 53.511 52.037 0.169 0.000 0.620 185 A CB -0.484 18.641 19.000 0.209 0.000 0.822 185 A HN 0.264 nan 8.150 nan 0.000 0.443 186 I N 0.393 121.062 120.570 0.165 0.000 2.151 186 I HA -0.221 3.949 4.170 0.000 0.000 0.243 186 I C 2.505 178.568 176.117 -0.089 0.000 1.080 186 I CA 2.178 63.561 61.300 0.138 0.000 1.339 186 I CB -2.128 35.962 38.000 0.150 0.000 1.039 186 I HN 0.249 nan 8.210 nan 0.000 0.409 187 T N 0.881 115.375 114.554 -0.099 0.000 2.746 187 T HA -0.132 4.218 4.350 0.000 0.000 0.267 187 T C 1.779 176.257 174.700 -0.370 0.000 1.039 187 T CA 1.415 63.365 62.100 -0.250 0.000 1.142 187 T CB -0.341 68.330 68.868 -0.328 0.000 0.866 187 T HN 0.129 nan 8.240 nan 0.000 0.444 188 F N 1.097 120.923 119.950 -0.206 0.000 2.335 188 F HA 0.232 4.759 4.527 0.000 0.000 0.296 188 F C 2.614 178.206 175.800 -0.347 0.000 1.091 188 F CA 0.365 58.233 58.000 -0.220 0.000 1.399 188 F CB -0.858 38.050 39.000 -0.153 0.000 1.067 188 F HN 0.191 nan 8.300 nan 0.000 0.520 189 G N -0.860 107.636 108.800 -0.507 0.000 2.469 189 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 189 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 189 G C 0.035 174.555 174.900 -0.633 0.000 1.136 189 G CA 1.065 45.452 45.100 -1.188 0.000 0.759 189 G HN 0.314 nan 8.290 nan 0.000 0.562 190 D N -0.281 119.887 120.400 -0.386 0.000 3.400 190 D HA 0.197 4.837 4.640 0.000 0.000 0.226 190 D C 0.388 176.658 176.300 -0.050 0.000 1.152 190 D CA 1.897 55.800 54.000 -0.161 0.000 1.008 190 D CB -1.268 39.458 40.800 -0.124 0.000 0.866 190 D HN 1.165 nan 8.370 nan 0.000 0.402 191 G N 1.926 110.752 108.800 0.044 0.000 2.353 191 G HA2 0.383 4.343 3.960 0.000 0.000 0.308 191 G HA3 0.383 4.343 3.960 0.000 0.000 0.308 191 G C -0.878 174.168 174.900 0.243 0.000 1.418 191 G CA -0.250 44.931 45.100 0.134 0.000 0.966 191 G HN 0.469 nan 8.290 nan 0.000 0.638 192 E N -0.053 120.257 120.200 0.183 0.000 2.349 192 E HA 0.578 4.928 4.350 0.000 0.000 0.265 192 E C 0.006 176.685 176.600 0.131 0.000 1.064 192 E CA -0.910 55.582 56.400 0.153 0.000 0.886 192 E CB 1.894 31.639 29.700 0.075 0.000 1.036 192 E HN 0.485 nan 8.360 nan 0.000 0.413 193 L N 2.595 123.829 121.223 0.018 0.000 2.477 193 L HA 0.046 4.386 4.340 0.000 0.000 0.272 193 L C 1.068 177.826 176.870 -0.186 0.000 1.157 193 L CA -0.188 54.492 54.840 -0.267 0.000 0.889 193 L CB 0.418 42.354 42.059 -0.204 0.000 1.158 193 L HN 0.611 nan 8.230 nan 0.000 0.473 194 R N 3.106 123.466 120.500 -0.234 0.000 2.123 194 R HA 0.214 4.554 4.340 0.000 0.000 0.209 194 R C 0.391 176.621 176.300 -0.115 0.000 1.078 194 R CA 0.590 56.621 56.100 -0.116 0.000 1.028 194 R CB -0.037 30.227 30.300 -0.061 0.000 0.939 194 R HN 0.554 nan 8.270 nan 0.000 0.463 195 R N -0.008 120.395 120.500 -0.161 0.000 2.698 195 R HA 0.508 4.848 4.340 0.000 0.000 0.275 195 R C -1.682 174.544 176.300 -0.123 0.000 1.001 195 R CA -0.452 55.583 56.100 -0.107 0.000 0.896 195 R CB 2.085 32.346 30.300 -0.064 0.000 1.218 195 R HN -0.153 nan 8.270 nan 0.000 0.462 196 V N 3.225 123.095 119.914 -0.074 0.000 2.760 196 V HA 0.446 4.566 4.120 0.000 0.000 0.309 196 V C -0.995 175.087 176.094 -0.020 0.000 1.077 196 V CA -0.757 61.511 62.300 -0.054 0.000 0.910 196 V CB 2.071 33.863 31.823 -0.051 0.000 1.008 196 V HN 0.805 nan 8.190 nan 0.000 0.424 197 Q N 2.031 121.830 119.800 -0.002 0.000 2.397 197 Q HA 0.838 5.178 4.340 0.000 0.000 0.275 197 Q C -0.778 175.237 176.000 0.024 0.000 1.090 197 Q CA -0.606 55.203 55.803 0.011 0.000 0.809 197 Q CB 2.717 31.465 28.738 0.016 0.000 1.362 197 Q HN 0.936 nan 8.270 nan 0.000 0.431 198 S N -0.065 115.650 115.700 0.026 0.000 2.638 198 S HA 0.907 5.377 4.470 0.000 0.000 0.274 198 S C -1.086 173.535 174.600 0.034 0.000 1.157 198 S CA -0.548 57.674 58.200 0.037 0.000 0.826 198 S CB 1.846 65.068 63.200 0.037 0.000 1.139 198 S HN 0.768 nan 8.310 nan 0.000 0.474 199 S N -0.333 115.392 115.700 0.041 0.000 2.565 199 S HA 0.756 5.226 4.470 0.000 0.000 0.269 199 S C -1.535 173.086 174.600 0.036 0.000 1.153 199 S CA -0.767 57.453 58.200 0.033 0.000 0.835 199 S CB 1.036 64.253 63.200 0.028 0.000 1.122 199 S HN 1.190 nan 8.310 nan 0.000 0.462 200 V N 1.583 121.511 119.914 0.023 0.000 2.604 200 V HA 0.589 4.710 4.120 0.000 0.000 0.305 200 V C -0.745 175.349 176.094 0.001 0.000 1.043 200 V CA -0.584 61.724 62.300 0.013 0.000 0.888 200 V CB 1.710 33.538 31.823 0.009 0.000 0.995 200 V HN 0.960 nan 8.190 nan 0.000 0.429 201 Q N 3.403 123.197 119.800 -0.010 0.000 2.365 201 Q HA 0.662 5.002 4.340 0.000 0.000 0.269 201 Q C -0.976 175.008 176.000 -0.027 0.000 1.061 201 Q CA -0.771 55.023 55.803 -0.014 0.000 0.816 201 Q CB 3.028 31.760 28.738 -0.010 0.000 1.325 201 Q HN 0.584 nan 8.270 nan 0.000 0.446 202 R N 1.258 121.748 120.500 -0.017 0.000 2.637 202 R HA 0.481 4.821 4.340 0.000 0.000 0.291 202 R C -0.988 175.328 176.300 0.025 0.000 0.963 202 R CA -0.749 55.338 56.100 -0.022 0.000 0.901 202 R CB 1.765 32.042 30.300 -0.039 0.000 1.160 202 R HN 0.587 nan 8.270 nan 0.000 0.457 203 H N 2.915 121.932 119.070 -0.088 0.000 3.181 203 H HA 0.093 4.649 4.556 0.000 0.000 0.331 203 H C -0.672 174.608 175.328 -0.081 0.000 0.988 203 H CA -0.131 55.868 56.048 -0.082 0.000 1.449 203 H CB 0.754 30.459 29.762 -0.094 0.000 1.749 203 H HN 0.700 nan 8.280 nan 0.000 0.501 204 D N 1.993 122.150 120.400 -0.404 0.000 3.685 204 D HA -0.272 4.368 4.640 0.000 0.000 0.152 204 D C 0.922 177.150 176.300 -0.119 0.000 0.966 204 D CA 2.147 56.004 54.000 -0.239 0.000 1.085 204 D CB -0.729 39.964 40.800 -0.179 0.000 0.521 204 D HN 0.822 nan 8.370 nan 0.000 0.543 205 D N 0.664 121.018 120.400 -0.077 0.000 2.325 205 D HA 0.407 5.047 4.640 0.000 0.000 0.225 205 D C 0.240 176.503 176.300 -0.061 0.000 1.096 205 D CA 0.467 54.431 54.000 -0.061 0.000 0.844 205 D CB -0.287 40.484 40.800 -0.048 0.000 0.925 205 D HN 0.529 nan 8.370 nan 0.000 0.513 206 A N 0.307 123.091 122.820 -0.060 0.000 2.330 206 A HA 0.735 5.055 4.320 0.000 0.000 0.329 206 A C -0.621 176.896 177.584 -0.111 0.000 1.135 206 A CA -0.767 51.218 52.037 -0.087 0.000 0.817 206 A CB 1.015 19.966 19.000 -0.081 0.000 1.269 206 A HN 0.266 nan 8.150 nan 0.000 0.469 207 L N -1.299 119.815 121.223 -0.182 0.000 2.409 207 L HA 0.865 5.205 4.340 0.000 0.000 0.255 207 L C -0.925 175.817 176.870 -0.214 0.000 1.027 207 L CA -0.585 54.143 54.840 -0.188 0.000 0.834 207 L CB 1.591 43.531 42.059 -0.199 0.000 1.426 207 L HN 0.498 nan 8.230 nan 0.000 0.411 208 I N 1.227 121.720 120.570 -0.128 0.000 2.500 208 I HA 0.514 4.684 4.170 0.000 0.000 0.286 208 I C -1.079 175.039 176.117 0.002 0.000 1.063 208 I CA -0.751 60.526 61.300 -0.038 0.000 1.062 208 I CB 2.178 40.173 38.000 -0.008 0.000 1.223 208 I HN 0.348 nan 8.210 nan 0.000 0.435 209 V N 6.598 126.540 119.914 0.047 0.000 2.427 209 V HA 0.528 4.648 4.120 0.000 0.000 0.286 209 V C 0.115 176.287 176.094 0.132 0.000 1.034 209 V CA -0.640 61.718 62.300 0.097 0.000 0.893 209 V CB 1.750 33.681 31.823 0.180 0.000 0.982 209 V HN 0.595 nan 8.190 nan 0.000 0.452 210 R N 3.008 123.570 120.500 0.104 0.000 2.494 210 R HA 0.833 5.173 4.340 0.000 0.000 0.305 210 R C -0.724 175.631 176.300 0.093 0.000 0.959 210 R CA -0.463 55.701 56.100 0.107 0.000 0.864 210 R CB 2.217 32.571 30.300 0.089 0.000 1.159 210 R HN 0.797 nan 8.270 nan 0.000 0.446 211 A N 3.023 125.902 122.820 0.099 0.000 2.398 211 A HA 0.539 4.860 4.320 0.000 0.000 0.301 211 A C -1.096 176.541 177.584 0.088 0.000 1.041 211 A CA -0.796 51.290 52.037 0.081 0.000 0.711 211 A CB 1.559 20.605 19.000 0.076 0.000 1.240 211 A HN 0.600 nan 8.150 nan 0.000 0.420 215 F N 0.730 120.709 119.950 0.048 0.000 2.579 215 F HA 0.541 5.068 4.527 0.000 0.000 0.324 215 F C 1.774 177.596 175.800 0.037 0.000 1.058 215 F CA 0.251 58.276 58.000 0.041 0.000 0.944 215 F CB 2.411 41.439 39.000 0.046 0.000 1.245 215 F HN 0.744 nan 8.300 nan 0.000 0.477 216 S N -0.630 115.194 115.700 0.207 0.000 2.442 216 S HA -0.163 4.307 4.470 0.000 0.000 0.236 216 S C 1.772 176.445 174.600 0.121 0.000 1.007 216 S CA 1.197 59.470 58.200 0.123 0.000 0.965 216 S CB -0.823 62.432 63.200 0.091 0.000 0.773 216 S HN 0.667 nan 8.310 nan 0.000 0.504 217 S N 0.346 116.137 115.700 0.152 0.000 2.603 217 S HA 0.349 4.819 4.470 0.000 0.000 0.229 217 S C 1.705 176.369 174.600 0.106 0.000 0.972 217 S CA 0.754 59.018 58.200 0.106 0.000 0.935 217 S CB -0.984 62.265 63.200 0.081 0.000 0.769 217 S HN 1.492 nan 8.310 nan 0.000 0.536 218 G N 0.780 109.658 108.800 0.130 0.000 2.320 218 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 218 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 218 G C 0.389 175.379 174.900 0.150 0.000 1.033 218 G CA -0.034 45.135 45.100 0.116 0.000 0.620 218 G HN 1.459 nan 8.290 nan 0.000 0.517 219 A N 0.775 123.699 122.820 0.173 0.000 2.483 219 A HA 0.606 4.926 4.320 0.000 0.000 0.238 219 A C 0.879 178.654 177.584 0.317 0.000 1.070 219 A CA 1.683 53.831 52.037 0.184 0.000 0.770 219 A CB 0.110 19.154 19.000 0.074 0.000 1.008 219 A HN 1.887 nan 8.150 nan 0.000 0.497 220 T N -1.123 113.612 114.554 0.302 0.000 2.908 220 T HA 0.797 5.147 4.350 0.000 0.000 0.290 220 T C -0.410 174.467 174.700 0.295 0.000 1.034 220 T CA -0.091 62.227 62.100 0.363 0.000 1.010 220 T CB 1.847 70.915 68.868 0.333 0.000 1.068 220 T HN 1.762 nan 8.240 nan 0.000 0.481 221 A N 1.152 124.147 122.820 0.292 0.000 2.435 221 A HA 0.859 5.179 4.320 0.000 0.000 0.304 221 A C -0.211 177.461 177.584 0.147 0.000 1.064 221 A CA -0.823 51.280 52.037 0.111 0.000 0.727 221 A CB 1.737 20.876 19.000 0.232 0.000 1.284 221 A HN 1.404 nan 8.150 nan 0.000 0.415 222 S N 1.456 117.194 115.700 0.064 0.000 2.594 222 S HA 0.651 5.121 4.470 0.000 0.000 0.296 222 S C -1.385 173.278 174.600 0.106 0.000 1.124 222 S CA -0.485 57.805 58.200 0.151 0.000 1.011 222 S CB 1.056 64.425 63.200 0.283 0.000 1.016 222 S HN 1.729 nan 8.310 nan 0.000 0.485 223 L N 4.685 125.981 121.223 0.122 0.000 2.362 223 L HA 0.857 5.197 4.340 0.000 0.000 0.275 223 L C -1.698 175.259 176.870 0.145 0.000 0.998 223 L CA -0.705 54.213 54.840 0.130 0.000 0.820 223 L CB 1.759 43.899 42.059 0.135 0.000 1.270 223 L HN 0.779 nan 8.230 nan 0.000 0.415 224 L N 5.527 126.842 121.223 0.153 0.000 2.325 224 L HA 0.981 5.321 4.340 0.000 0.000 0.281 224 L C -0.936 176.063 176.870 0.214 0.000 1.004 224 L CA 0.003 54.956 54.840 0.187 0.000 0.823 224 L CB 1.274 43.452 42.059 0.198 0.000 1.236 224 L HN 0.876 nan 8.230 nan 0.000 0.415 225 A N 3.096 126.081 122.820 0.275 0.000 2.547 225 A HA 0.975 5.295 4.320 0.000 0.000 0.297 225 A C -0.444 177.352 177.584 0.354 0.000 1.056 225 A CA 0.147 52.396 52.037 0.352 0.000 0.688 225 A CB 1.474 20.703 19.000 0.381 0.000 1.282 225 A HN 1.300 nan 8.150 nan 0.000 0.400 226 G N -0.816 108.201 108.800 0.362 0.000 2.348 226 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 226 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 226 G C 0.096 175.074 174.900 0.131 0.000 1.258 226 G CA 0.855 45.868 45.100 -0.146 0.000 0.868 226 G HN 1.682 nan 8.290 nan 0.000 0.488 227 T N -3.077 111.440 114.554 -0.061 0.000 3.043 227 T HA 0.327 4.677 4.350 0.000 0.000 0.272 227 T C 1.396 176.075 174.700 -0.034 0.000 0.990 227 T CA 1.133 63.265 62.100 0.053 0.000 0.897 227 T CB 0.670 69.486 68.868 -0.087 0.000 1.111 227 T HN 0.870 nan 8.240 nan 0.000 0.529 228 S N 1.328 116.839 115.700 -0.316 0.000 3.033 228 S HA 0.439 4.909 4.470 0.000 0.000 0.258 228 S C -0.900 173.083 174.600 -1.029 0.000 1.207 228 S CA -0.576 57.241 58.200 -0.638 0.000 1.248 228 S CB -1.231 61.527 63.200 -0.736 0.000 0.932 228 S HN 0.460 nan 8.310 nan 0.000 0.472 229 F N -0.223 119.691 119.950 -0.059 0.000 2.662 229 F HA 0.426 4.953 4.527 0.000 0.000 0.312 229 F C -1.883 173.828 175.800 -0.149 0.000 1.113 229 F CA -2.046 55.875 58.000 -0.131 0.000 0.951 229 F CB 0.871 39.819 39.000 -0.086 0.000 1.344 229 F HN -0.125 nan 8.300 nan 0.000 0.462 230 P HA -0.061 nan 4.420 nan 0.000 0.217 230 P C -1.091 176.173 177.300 -0.060 0.000 1.151 230 P CA 1.710 64.670 63.100 -0.234 0.000 0.828 230 P CB 0.059 31.407 31.700 -0.588 0.000 0.788 231 Y N -4.796 115.647 120.300 0.239 0.000 2.713 231 Y HA 0.519 5.069 4.550 0.000 0.000 0.335 231 Y C -0.784 175.330 175.900 0.357 0.000 1.222 231 Y CA -2.743 55.511 58.100 0.257 0.000 1.061 231 Y CB -0.312 38.254 38.460 0.177 0.000 1.314 231 Y HN -0.265 nan 8.280 nan 0.000 0.453 232 F N 2.608 122.839 119.950 0.469 0.000 2.541 232 F HA 0.501 5.028 4.527 0.000 0.000 0.378 232 F C -0.355 175.705 175.800 0.433 0.000 1.068 232 F CA 0.037 58.288 58.000 0.419 0.000 1.199 232 F CB 0.197 39.408 39.000 0.352 0.000 1.091 232 F HN 0.626 nan 8.300 nan 0.000 0.555 233 E N 5.192 125.430 120.200 0.064 0.000 2.429 233 E HA 0.451 4.801 4.350 0.000 0.000 0.276 233 E C -2.092 174.455 176.600 -0.087 0.000 0.953 233 E CA -0.960 55.340 56.400 -0.166 0.000 0.787 233 E CB 3.035 32.881 29.700 0.243 0.000 1.307 233 E HN 0.488 nan 8.360 nan 0.000 0.458 234 F N 1.536 121.318 119.950 -0.280 0.000 2.605 234 F HA 0.369 4.896 4.527 0.000 0.000 0.320 234 F C -1.789 173.934 175.800 -0.128 0.000 1.159 234 F CA -0.465 57.415 58.000 -0.200 0.000 0.999 234 F CB 1.271 40.235 39.000 -0.059 0.000 1.258 234 F HN 0.296 nan 8.300 nan 0.000 0.464 238 L N 2.107 123.280 121.223 -0.083 0.000 2.356 238 L HA 0.506 4.846 4.340 0.000 0.000 0.277 238 L C -0.925 175.982 176.870 0.062 0.000 0.996 238 L CA -0.775 54.056 54.840 -0.015 0.000 0.822 238 L CB 2.017 44.114 42.059 0.063 0.000 1.256 238 L HN 0.442 nan 8.230 nan 0.000 0.413 239 V N 2.399 122.346 119.914 0.055 0.000 2.370 239 V HA 0.689 4.809 4.120 0.000 0.000 0.283 239 V C 0.308 176.361 176.094 -0.069 0.000 1.023 239 V CA -0.548 61.757 62.300 0.008 0.000 0.857 239 V CB 1.384 33.237 31.823 0.050 0.000 0.985 239 V HN 0.886 nan 8.190 nan 0.000 0.443 240 S N 2.758 118.290 115.700 -0.281 0.000 2.747 240 S HA 0.398 4.868 4.470 0.000 0.000 0.300 240 S C 1.082 175.506 174.600 -0.294 0.000 1.121 240 S CA 0.095 58.002 58.200 -0.489 0.000 0.995 240 S CB 1.789 64.095 63.200 -1.490 0.000 1.113 240 S HN 0.943 nan 8.310 nan 0.000 0.547 241 S N 0.068 115.626 115.700 -0.237 0.000 2.603 241 S HA -0.001 4.469 4.470 0.000 0.000 0.220 241 S C 1.291 175.814 174.600 -0.129 0.000 0.967 241 S CA 0.432 58.554 58.200 -0.129 0.000 0.920 241 S CB -0.857 62.302 63.200 -0.069 0.000 0.773 241 S HN 1.033 nan 8.310 nan 0.000 0.529 242 S N 0.473 116.058 115.700 -0.193 0.000 2.660 242 S HA 0.318 4.788 4.470 0.000 0.000 0.227 242 S C 0.481 175.017 174.600 -0.108 0.000 0.948 242 S CA 0.034 58.158 58.200 -0.127 0.000 0.948 242 S CB -0.671 62.455 63.200 -0.123 0.000 0.779 242 S HN 0.396 nan 8.310 nan 0.000 0.487 243 S N 0.618 116.247 115.700 -0.120 0.000 3.698 243 S HA -0.130 4.341 4.470 0.000 0.000 0.338 243 S C 0.090 174.641 174.600 -0.082 0.000 1.089 243 S CA 0.912 59.061 58.200 -0.086 0.000 0.991 243 S CB -2.229 60.945 63.200 -0.043 0.000 0.909 243 S HN 0.780 nan 8.310 nan 0.000 0.485 244 T N 1.746 116.207 114.554 -0.156 0.000 2.795 244 T HA 0.626 4.976 4.350 0.000 0.000 0.282 244 T C -0.239 174.418 174.700 -0.071 0.000 0.980 244 T CA -0.470 61.570 62.100 -0.100 0.000 1.012 244 T CB 1.435 70.205 68.868 -0.163 0.000 0.936 244 T HN 0.305 nan 8.240 nan 0.000 0.457 245 L N 4.894 126.136 121.223 0.033 0.000 2.333 245 L HA 0.744 5.084 4.340 0.000 0.000 0.280 245 L C -1.197 175.765 176.870 0.153 0.000 1.004 245 L CA -0.521 54.345 54.840 0.044 0.000 0.820 245 L CB 1.411 43.432 42.059 -0.062 0.000 1.247 245 L HN 0.424 nan 8.230 nan 0.000 0.416 246 V N 4.445 124.440 119.914 0.135 0.000 2.448 246 V HA 0.545 4.665 4.120 0.000 0.000 0.295 246 V C -0.484 175.642 176.094 0.053 0.000 1.025 246 V CA -0.654 61.719 62.300 0.121 0.000 0.859 246 V CB 1.604 33.496 31.823 0.114 0.000 0.988 246 V HN 0.787 nan 8.190 nan 0.000 0.431 247 E N 3.970 124.205 120.200 0.059 0.000 2.199 247 E HA 0.631 4.981 4.350 0.000 0.000 0.269 247 E C -1.364 175.224 176.600 -0.021 0.000 0.899 247 E CA -0.938 55.467 56.400 0.007 0.000 0.772 247 E CB 2.874 32.605 29.700 0.053 0.000 1.155 247 E HN 0.430 nan 8.360 nan 0.000 0.408 248 L N 2.935 124.111 121.223 -0.079 0.000 2.372 248 L HA 0.401 4.741 4.340 0.000 0.000 0.273 248 L C -1.578 175.224 176.870 -0.114 0.000 0.989 248 L CA -0.518 54.280 54.840 -0.070 0.000 0.841 248 L CB 1.261 43.273 42.059 -0.078 0.000 1.225 248 L HN 0.352 nan 8.230 nan 0.000 0.414 249 D N 5.081 125.464 120.400 -0.029 0.000 2.349 249 D HA 0.327 4.967 4.640 0.000 0.000 0.232 249 D C 0.042 176.362 176.300 0.034 0.000 1.071 249 D CA 0.052 54.034 54.000 -0.030 0.000 0.832 249 D CB 1.086 41.903 40.800 0.028 0.000 1.086 249 D HN 0.566 nan 8.370 nan 0.000 0.504 250 N N 2.409 121.086 118.700 -0.037 0.000 2.696 250 N HA -0.230 4.510 4.740 0.000 0.000 0.249 250 N C 0.345 175.924 175.510 0.115 0.000 1.090 250 N CA 0.346 53.405 53.050 0.015 0.000 0.716 250 N CB -0.808 37.673 38.487 -0.011 0.000 1.020 250 N HN 0.644 nan 8.380 nan 0.000 0.548 251 L N -4.010 117.287 121.223 0.124 0.000 4.232 251 L HA -0.292 4.048 4.340 0.000 0.000 0.415 251 L C 1.138 178.151 176.870 0.239 0.000 1.168 251 L CA 1.285 56.213 54.840 0.146 0.000 0.966 251 L CB -1.575 40.536 42.059 0.086 0.000 2.052 251 L HN 0.580 nan 8.230 nan 0.000 0.887 252 W N 1.402 122.724 121.300 0.036 0.000 4.059 252 W HA 0.136 4.796 4.660 0.000 0.000 0.200 252 W C 0.516 177.110 176.519 0.125 0.000 1.818 252 W CA 1.159 58.539 57.345 0.059 0.000 2.501 252 W CB 0.232 29.693 29.460 0.002 0.000 1.455 252 W HN 0.278 nan 8.180 nan 0.000 0.604 253 N N 1.341 120.109 118.700 0.113 0.000 2.487 253 N HA 0.418 5.158 4.740 0.000 0.000 0.292 253 N C -1.022 174.546 175.510 0.096 0.000 1.108 253 N CA -0.096 52.979 53.050 0.042 0.000 0.956 253 N CB 1.785 40.335 38.487 0.106 0.000 1.176 253 N HN -0.012 nan 8.380 nan 0.000 0.484 254 I N 0.697 121.347 120.570 0.134 0.000 2.378 254 I HA 0.301 4.471 4.170 0.000 0.000 0.291 254 I C -0.391 175.762 176.117 0.060 0.000 0.992 254 I CA -0.674 60.677 61.300 0.085 0.000 1.154 254 I CB 1.737 39.776 38.000 0.065 0.000 1.315 254 I HN 0.480 nan 8.210 nan 0.000 0.448 255 T N 7.150 121.717 114.554 0.022 0.000 2.797 255 T HA 0.561 4.911 4.350 0.000 0.000 0.279 255 T C -0.575 174.092 174.700 -0.054 0.000 0.991 255 T CA -0.464 61.606 62.100 -0.050 0.000 0.979 255 T CB 1.630 70.464 68.868 -0.057 0.000 0.943 255 T HN 0.356 nan 8.240 nan 0.000 0.444 256 L N 4.275 125.407 121.223 -0.151 0.000 2.372 256 L HA 0.454 4.794 4.340 0.000 0.000 0.274 256 L C -0.734 176.029 176.870 -0.178 0.000 0.988 256 L CA -0.629 54.172 54.840 -0.067 0.000 0.833 256 L CB 0.719 42.766 42.059 -0.020 0.000 1.236 256 L HN 0.714 nan 8.230 nan 0.000 0.410 257 H N 4.687 123.739 119.070 -0.030 0.000 2.467 257 H HA 0.487 5.043 4.556 0.000 0.000 0.326 257 H C -0.975 174.352 175.328 -0.003 0.000 1.094 257 H CA -0.625 55.405 56.048 -0.030 0.000 1.253 257 H CB 1.575 31.326 29.762 -0.019 0.000 1.439 257 H HN 0.638 nan 8.280 nan 0.000 0.479 258 E N 2.425 122.700 120.200 0.125 0.000 2.392 258 E HA 0.382 4.732 4.350 0.000 0.000 0.279 258 E C -3.224 173.447 176.600 0.118 0.000 0.964 258 E CA -2.410 54.054 56.400 0.107 0.000 0.777 258 E CB 1.649 31.418 29.700 0.114 0.000 1.249 258 E HN 0.195 nan 8.360 nan 0.000 0.449 259 P HA 0.037 nan 4.420 nan 0.000 0.268 259 P C -0.853 176.508 177.300 0.103 0.000 1.204 259 P CA 0.379 63.528 63.100 0.081 0.000 0.768 259 P CB 0.204 31.932 31.700 0.047 0.000 0.842 260 E N -1.386 118.882 120.200 0.114 0.000 2.358 260 E HA -0.262 4.089 4.350 0.000 0.000 0.246 260 E C -0.024 176.644 176.600 0.113 0.000 1.127 260 E CA 0.298 56.757 56.400 0.099 0.000 0.726 260 E CB -1.979 27.754 29.700 0.055 0.000 1.272 260 E HN 0.648 nan 8.360 nan 0.000 0.390 261 H N -0.088 119.034 119.070 0.086 0.000 2.547 261 H HA 0.656 5.212 4.556 0.000 0.000 0.362 261 H C 0.038 175.396 175.328 0.050 0.000 1.181 261 H CA 0.635 56.731 56.048 0.079 0.000 1.376 261 H CB 0.937 30.771 29.762 0.120 0.000 1.488 261 H HN 0.276 nan 8.280 nan 0.000 0.583 262 A N 1.741 124.248 122.820 -0.521 0.000 2.593 262 A HA 0.597 4.917 4.320 0.000 0.000 0.290 262 A C -0.704 176.568 177.584 -0.519 0.000 1.126 262 A CA -0.210 51.590 52.037 -0.394 0.000 0.695 262 A CB 0.992 19.832 19.000 -0.266 0.000 1.290 262 A HN 0.872 nan 8.150 nan 0.000 0.414 263 T N -2.118 112.096 114.554 -0.565 0.000 2.916 263 T HA 0.538 4.888 4.350 0.000 0.000 0.292 263 T C 0.645 175.153 174.700 -0.321 0.000 1.055 263 T CA -0.709 61.106 62.100 -0.476 0.000 1.009 263 T CB 1.553 70.015 68.868 -0.676 0.000 1.118 263 T HN 0.608 nan 8.240 nan 0.000 0.497 264 R N 0.493 120.859 120.500 -0.224 0.000 2.092 264 R HA 0.023 4.363 4.340 0.000 0.000 0.231 264 R C -0.725 175.490 176.300 -0.142 0.000 1.119 264 R CA 1.265 57.272 56.100 -0.155 0.000 0.970 264 R CB -1.454 28.780 30.300 -0.110 0.000 0.864 264 R HN 0.559 nan 8.270 nan 0.000 0.440 265 P HA -0.012 nan 4.420 nan 0.000 0.231 265 P C 0.819 178.055 177.300 -0.107 0.000 1.168 265 P CA 1.142 64.177 63.100 -0.109 0.000 0.779 265 P CB 0.279 31.926 31.700 -0.088 0.000 0.844 266 T N -5.608 108.833 114.554 -0.188 0.000 3.003 266 T HA 0.463 4.813 4.350 0.000 0.000 0.261 266 T C 1.039 175.670 174.700 -0.114 0.000 1.003 266 T CA 0.214 62.237 62.100 -0.128 0.000 0.917 266 T CB -0.396 68.366 68.868 -0.177 0.000 1.084 266 T HN 0.225 nan 8.240 nan 0.000 0.522 270 K N 1.320 121.843 120.400 0.205 0.000 2.326 270 K HA 0.479 4.799 4.320 0.000 0.000 0.275 270 K C 0.535 177.176 176.600 0.068 0.000 1.018 270 K CA 0.062 56.427 56.287 0.130 0.000 0.962 270 K CB 0.420 32.964 32.500 0.072 0.000 0.953 270 K HN 0.467 nan 8.250 nan 0.000 0.475 271 R N -0.305 120.227 120.500 0.052 0.000 3.728 271 R HA -0.182 4.158 4.340 0.000 0.000 0.478 271 R C -0.576 175.658 176.300 -0.110 0.000 0.932 271 R CA 0.764 56.839 56.100 -0.042 0.000 1.317 271 R CB -1.696 28.534 30.300 -0.117 0.000 1.987 271 R HN 0.587 nan 8.270 nan 0.000 0.509 272 W N 2.960 124.300 121.300 0.066 0.000 2.190 272 W HA 0.223 4.883 4.660 0.000 0.000 0.330 272 W C 1.351 177.891 176.519 0.036 0.000 1.299 272 W CA 0.030 57.428 57.345 0.089 0.000 1.215 272 W CB 0.460 30.019 29.460 0.165 0.000 1.147 272 W HN 0.099 nan 8.180 nan 0.000 0.563 273 R N 1.877 122.477 120.500 0.167 0.000 2.799 273 R HA 0.831 5.171 4.340 0.000 0.000 0.270 273 R C -0.398 175.596 176.300 -0.510 0.000 1.010 273 R CA -1.130 54.789 56.100 -0.302 0.000 0.916 273 R CB 0.948 31.041 30.300 -0.346 0.000 1.228 273 R HN 0.594 nan 8.270 nan 0.000 0.469 274 G N -0.134 108.237 108.800 -0.715 0.000 2.367 274 G HA2 0.619 4.579 3.960 0.000 0.000 0.314 274 G HA3 0.619 4.579 3.960 0.000 0.000 0.314 274 G C -1.108 173.720 174.900 -0.120 0.000 1.130 274 G CA -0.458 44.446 45.100 -0.326 0.000 0.864 274 G HN 0.728 nan 8.290 nan 0.000 0.486 275 A N 1.021 123.847 122.820 0.009 0.000 2.454 275 A HA 0.823 5.143 4.320 0.000 0.000 0.302 275 A C -1.920 175.745 177.584 0.135 0.000 1.079 275 A CA -0.711 51.351 52.037 0.043 0.000 0.731 275 A CB 1.667 20.673 19.000 0.010 0.000 1.299 275 A HN 0.963 nan 8.150 nan 0.000 0.413 276 W N 1.568 122.816 121.300 -0.086 0.000 3.274 276 W HA 0.573 5.233 4.660 0.000 0.000 0.327 276 W C -0.761 175.646 176.519 -0.187 0.000 1.172 276 W CA -0.143 57.133 57.345 -0.114 0.000 1.217 276 W CB 1.526 30.922 29.460 -0.107 0.000 1.376 276 W HN 0.999 nan 8.180 nan 0.000 0.507 277 Q N 4.086 123.338 119.800 -0.914 0.000 2.565 277 Q HA 0.681 5.021 4.340 0.000 0.000 0.294 277 Q C -2.874 172.024 176.000 -1.836 0.000 1.005 277 Q CA -2.201 52.888 55.803 -1.191 0.000 0.771 277 Q CB 2.733 31.010 28.738 -0.767 0.000 1.486 277 Q HN 0.146 nan 8.270 nan 0.000 0.422 278 P HA 0.179 nan 4.420 nan 0.000 0.274 278 P C -0.116 176.818 177.300 -0.610 0.000 1.246 278 P CA 0.062 62.541 63.100 -1.036 0.000 0.795 278 P CB 0.328 31.583 31.700 -0.743 0.000 1.006 279 G N 1.143 109.736 108.800 -0.344 0.000 2.664 279 G HA2 0.135 4.095 3.960 0.000 0.000 0.242 279 G HA3 0.135 4.095 3.960 0.000 0.000 0.242 279 G C -1.607 173.277 174.900 -0.026 0.000 1.225 279 G CA -0.741 44.260 45.100 -0.164 0.000 0.849 279 G HN 0.346 nan 8.290 nan 0.000 0.581 280 P HA -0.016 nan 4.420 nan 0.000 0.220 280 P C 1.377 178.718 177.300 0.069 0.000 1.148 280 P CA 0.793 63.936 63.100 0.072 0.000 0.803 280 P CB 0.176 31.894 31.700 0.029 0.000 0.782 281 L N -1.150 120.095 121.223 0.037 0.000 2.685 281 L HA 0.174 4.514 4.340 0.000 0.000 0.233 281 L C 0.396 177.286 176.870 0.034 0.000 1.173 281 L CA -0.399 54.458 54.840 0.028 0.000 0.961 281 L CB -0.674 41.391 42.059 0.011 0.000 1.217 281 L HN -0.092 nan 8.230 nan 0.000 0.478 282 D N 1.265 121.701 120.400 0.060 0.000 2.520 282 D HA 0.078 4.718 4.640 0.000 0.000 0.243 282 D C 0.162 176.494 176.300 0.054 0.000 1.160 282 D CA 0.546 54.583 54.000 0.062 0.000 0.877 282 D CB 0.616 41.482 40.800 0.111 0.000 1.150 282 D HN 0.286 nan 8.370 nan 0.000 0.494 283 S N 1.810 117.518 115.700 0.014 0.000 2.656 283 S HA 0.885 5.355 4.470 0.000 0.000 0.273 283 S C 0.316 174.877 174.600 -0.064 0.000 1.168 283 S CA -0.380 57.803 58.200 -0.028 0.000 0.817 283 S CB 1.545 64.730 63.200 -0.026 0.000 1.146 283 S HN 1.021 nan 8.310 nan 0.000 0.475 284 G N 0.399 109.101 108.800 -0.162 0.000 2.482 284 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 284 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 284 G C -0.580 174.033 174.900 -0.478 0.000 1.271 284 G CA 0.158 45.142 45.100 -0.194 0.000 0.944 284 G HN 1.201 nan 8.290 nan 0.000 0.568 285 Y N 0.940 121.309 120.300 0.116 0.000 2.626 285 Y HA 0.404 4.954 4.550 0.000 0.000 0.248 285 Y C 2.165 178.175 175.900 0.183 0.000 1.147 285 Y CA 0.593 58.816 58.100 0.207 0.000 1.219 285 Y CB 0.852 39.480 38.460 0.280 0.000 1.279 285 Y HN 0.520 nan 8.280 nan 0.000 0.541 286 E N 0.711 121.011 120.200 0.167 0.000 2.046 286 E HA -0.126 4.224 4.350 0.000 0.000 0.190 286 E C 2.069 178.724 176.600 0.091 0.000 0.982 286 E CA 0.902 57.375 56.400 0.122 0.000 0.800 286 E CB -0.027 29.684 29.700 0.019 0.000 0.756 286 E HN 0.214 nan 8.360 nan 0.000 0.449 287 R N 0.564 121.103 120.500 0.065 0.000 2.091 287 R HA -0.145 4.195 4.340 0.000 0.000 0.238 287 R C 2.063 178.375 176.300 0.019 0.000 1.136 287 R CA 1.826 57.962 56.100 0.061 0.000 0.959 287 R CB -0.169 30.191 30.300 0.099 0.000 0.856 287 R HN 0.301 nan 8.270 nan 0.000 0.437 288 S N -1.926 113.772 115.700 -0.003 0.000 2.527 288 S HA 0.132 4.602 4.470 0.000 0.000 0.222 288 S C 1.373 175.773 174.600 -0.334 0.000 0.985 288 S CA 0.497 58.602 58.200 -0.158 0.000 0.921 288 S CB 0.766 63.913 63.200 -0.088 0.000 0.772 288 S HN 0.585 nan 8.310 nan 0.000 0.529 289 G N 0.179 108.908 108.800 -0.118 0.000 2.194 289 G HA2 -0.302 3.658 3.960 0.000 0.000 0.236 289 G HA3 -0.302 3.658 3.960 0.000 0.000 0.236 289 G C 0.487 175.400 174.900 0.022 0.000 0.987 289 G CA 0.317 45.406 45.100 -0.017 0.000 0.635 289 G HN 0.510 nan 8.290 nan 0.000 0.520 290 Y N -0.153 120.282 120.300 0.225 0.000 2.220 290 Y HA 0.074 4.624 4.550 0.000 0.000 0.291 290 Y C 2.504 178.457 175.900 0.089 0.000 1.129 290 Y CA 1.668 59.861 58.100 0.155 0.000 1.161 290 Y CB -0.941 37.629 38.460 0.184 0.000 0.997 290 Y HN 0.554 nan 8.280 nan 0.000 0.522 291 H N -0.545 118.689 119.070 0.273 0.000 2.290 291 H HA -0.129 4.427 4.556 0.000 0.000 0.298 291 H C 2.487 177.883 175.328 0.114 0.000 1.087 291 H CA 2.090 58.240 56.048 0.170 0.000 1.291 291 H CB -0.619 29.258 29.762 0.193 0.000 1.369 291 H HN 0.303 nan 8.280 nan 0.000 0.492 292 G N 0.047 108.985 108.800 0.229 0.000 2.408 292 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 292 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 292 G C 1.530 176.358 174.900 -0.119 0.000 1.150 292 G CA 0.836 46.048 45.100 0.187 0.000 0.776 292 G HN 0.771 nan 8.290 nan 0.000 0.542 293 E N 0.324 120.296 120.200 -0.380 0.000 2.077 293 E HA -0.093 4.257 4.350 0.000 0.000 0.193 293 E C 2.367 178.740 176.600 -0.378 0.000 0.989 293 E CA 0.770 56.653 56.400 -0.862 0.000 0.800 293 E CB -0.467 28.985 29.700 -0.414 0.000 0.746 293 E HN 0.441 nan 8.360 nan 0.000 0.452 294 L N 0.516 121.497 121.223 -0.403 0.000 2.072 294 L HA -0.135 4.205 4.340 0.000 0.000 0.205 294 L C 3.045 179.699 176.870 -0.361 0.000 1.079 294 L CA 1.363 55.839 54.840 -0.606 0.000 0.752 294 L CB -0.721 41.029 42.059 -0.515 0.000 0.906 294 L HN 0.355 nan 8.230 nan 0.000 0.436 295 H N 0.280 119.179 119.070 -0.286 0.000 2.353 295 H HA -0.157 4.399 4.556 0.000 0.000 0.300 295 H C 2.102 177.425 175.328 -0.008 0.000 1.090 295 H CA 1.604 57.580 56.048 -0.119 0.000 1.327 295 H CB 0.303 29.943 29.762 -0.203 0.000 1.383 295 H HN 0.389 nan 8.280 nan 0.000 0.508 296 Q N -0.286 119.577 119.800 0.106 0.000 2.079 296 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 296 Q C 2.362 178.425 176.000 0.104 0.000 0.974 296 Q CA 1.074 57.007 55.803 0.216 0.000 0.840 296 Q CB -0.617 28.407 28.738 0.477 0.000 0.898 296 Q HN 0.445 nan 8.270 nan 0.000 0.430 297 F N 0.996 120.682 119.950 -0.440 0.000 2.095 297 F HA -0.255 4.272 4.527 0.000 0.000 0.298 297 F C 1.778 177.230 175.800 -0.579 0.000 1.104 297 F CA 1.302 58.692 58.000 -1.017 0.000 1.232 297 F CB -0.256 37.879 39.000 -1.442 0.000 0.987 297 F HN -0.090 nan 8.300 nan 0.000 0.475 298 F N 0.551 120.275 119.950 -0.377 0.000 2.186 298 F HA -0.160 4.367 4.527 0.000 0.000 0.299 298 F C 2.565 178.150 175.800 -0.357 0.000 1.090 298 F CA 1.117 58.870 58.000 -0.411 0.000 1.307 298 F CB -1.324 37.498 39.000 -0.298 0.000 1.019 298 F HN 0.008 nan 8.300 nan 0.000 0.489 299 Q N 0.244 119.952 119.800 -0.153 0.000 2.061 299 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 299 Q C 2.569 178.516 176.000 -0.088 0.000 0.984 299 Q CA 1.640 57.371 55.803 -0.119 0.000 0.846 299 Q CB -1.041 27.648 28.738 -0.081 0.000 0.902 299 Q HN 0.403 nan 8.270 nan 0.000 0.421 300 A N 0.572 123.332 122.820 -0.101 0.000 1.940 300 A HA -0.165 4.155 4.320 0.000 0.000 0.219 300 A C 2.187 179.658 177.584 -0.190 0.000 1.176 300 A CA 1.181 53.157 52.037 -0.102 0.000 0.631 300 A CB -0.665 18.311 19.000 -0.040 0.000 0.814 300 A HN 0.338 nan 8.150 nan 0.000 0.446 301 I N -0.792 119.601 120.570 -0.296 0.000 2.179 301 I HA -0.281 3.889 4.170 0.000 0.000 0.242 301 I C 2.740 178.799 176.117 -0.096 0.000 1.088 301 I CA 1.469 62.625 61.300 -0.239 0.000 1.357 301 I CB -0.335 37.501 38.000 -0.273 0.000 1.051 301 I HN 0.289 nan 8.210 nan 0.000 0.409 302 R N 0.713 121.165 120.500 -0.080 0.000 2.096 302 R HA -0.153 4.187 4.340 0.000 0.000 0.235 302 R C 1.529 177.826 176.300 -0.005 0.000 1.127 302 R CA 1.282 57.358 56.100 -0.040 0.000 0.968 302 R CB -0.302 29.969 30.300 -0.049 0.000 0.861 302 R HN 0.475 nan 8.270 nan 0.000 0.440 303 E N -0.349 119.850 120.200 -0.002 0.000 2.463 303 E HA -0.007 4.343 4.350 0.000 0.000 0.193 303 E C -0.467 176.183 176.600 0.084 0.000 1.041 303 E CA -0.167 56.251 56.400 0.028 0.000 0.879 303 E CB 0.100 29.810 29.700 0.017 0.000 0.997 303 E HN 0.263 nan 8.360 nan 0.000 0.478 304 H N 1.076 120.118 119.070 -0.047 0.000 2.527 304 H HA -0.204 4.353 4.556 0.000 0.000 0.321 304 H C -0.492 174.819 175.328 -0.027 0.000 1.092 304 H CA 0.657 56.679 56.048 -0.043 0.000 1.118 304 H CB -0.796 28.945 29.762 -0.034 0.000 1.536 304 H HN 0.201 nan 8.280 nan 0.000 0.407 305 R N 0.397 120.850 120.500 -0.077 0.000 2.943 305 R HA 0.443 4.783 4.340 0.000 0.000 0.246 305 R C 0.485 176.735 176.300 -0.083 0.000 1.201 305 R CA -1.119 54.950 56.100 -0.053 0.000 1.056 305 R CB 1.419 31.718 30.300 -0.002 0.000 1.243 305 R HN 0.148 nan 8.270 nan 0.000 0.498 306 R N 1.543 122.023 120.500 -0.034 0.000 2.442 306 R HA 0.058 4.398 4.340 0.000 0.000 0.291 306 R C -0.855 175.485 176.300 0.066 0.000 1.069 306 R CA -0.008 56.087 56.100 -0.008 0.000 1.022 306 R CB 0.307 30.600 30.300 -0.012 0.000 0.976 306 R HN 0.377 nan 8.270 nan 0.000 0.443 307 F N 3.838 123.754 119.950 -0.057 0.000 2.410 307 F HA 0.086 4.613 4.527 0.000 0.000 0.348 307 F C 1.331 177.159 175.800 0.047 0.000 1.106 307 F CA -0.664 57.340 58.000 0.007 0.000 1.163 307 F CB 1.034 40.058 39.000 0.039 0.000 1.129 307 F HN 0.718 nan 8.300 nan 0.000 0.516 308 E N 4.053 123.947 120.200 -0.511 0.000 2.204 308 E HA -0.073 4.277 4.350 0.000 0.000 0.195 308 E C 0.569 176.897 176.600 -0.454 0.000 0.990 308 E CA 1.172 57.337 56.400 -0.391 0.000 0.821 308 E CB -0.066 29.474 29.700 -0.267 0.000 0.750 308 E HN 0.567 nan 8.360 nan 0.000 0.477 309 A N 2.305 124.629 122.820 -0.827 0.000 3.181 309 A HA 0.139 4.459 4.320 0.000 0.000 0.293 309 A C -0.503 177.020 177.584 -0.103 0.000 1.346 309 A CA -0.313 51.525 52.037 -0.332 0.000 1.018 309 A CB -0.442 18.535 19.000 -0.039 0.000 1.093 309 A HN 0.420 nan 8.150 nan 0.000 0.629 310 D N -1.169 119.183 120.400 -0.080 0.000 2.384 310 D HA 0.141 4.781 4.640 0.000 0.000 0.244 310 D C 0.639 176.890 176.300 -0.081 0.000 1.251 310 D CA -0.622 53.332 54.000 -0.077 0.000 0.961 310 D CB 0.105 40.883 40.800 -0.037 0.000 1.116 310 D HN 0.072 nan 8.370 nan 0.000 0.484 311 F N 0.172 120.127 119.950 0.009 0.000 2.091 311 F HA -0.096 4.431 4.527 0.000 0.000 0.299 311 F C 2.743 178.516 175.800 -0.045 0.000 1.103 311 F CA 1.445 59.419 58.000 -0.044 0.000 1.228 311 F CB -1.488 37.478 39.000 -0.058 0.000 0.984 311 F HN 0.516 nan 8.300 nan 0.000 0.477 312 A N 0.340 123.248 122.820 0.147 0.000 1.892 312 A HA -0.268 4.052 4.320 0.000 0.000 0.218 312 A C 2.434 180.046 177.584 0.046 0.000 1.188 312 A CA 2.652 54.733 52.037 0.074 0.000 0.631 312 A CB -1.434 17.596 19.000 0.049 0.000 0.822 312 A HN 0.445 nan 8.150 nan 0.000 0.447 313 S N -0.368 115.347 115.700 0.023 0.000 2.420 313 S HA -0.121 4.349 4.470 0.000 0.000 0.237 313 S C 1.604 176.223 174.600 0.032 0.000 1.023 313 S CA 1.641 59.842 58.200 0.001 0.000 0.991 313 S CB -0.584 62.587 63.200 -0.048 0.000 0.792 313 S HN 0.455 nan 8.310 nan 0.000 0.488 314 L N 0.080 121.343 121.223 0.066 0.000 2.591 314 L HA 0.241 4.581 4.340 0.000 0.000 0.228 314 L C 2.144 179.100 176.870 0.144 0.000 1.133 314 L CA 0.006 54.916 54.840 0.117 0.000 0.880 314 L CB -0.202 41.950 42.059 0.155 0.000 1.033 314 L HN 0.294 nan 8.230 nan 0.000 0.450 315 L N 1.381 122.654 121.223 0.083 0.000 2.013 315 L HA -0.123 4.217 4.340 0.000 0.000 0.212 315 L C -0.522 176.412 176.870 0.106 0.000 1.073 315 L CA 2.332 57.217 54.840 0.076 0.000 0.753 315 L CB -1.399 40.685 42.059 0.042 0.000 0.890 315 L HN 0.092 nan 8.230 nan 0.000 0.432 316 P HA -0.101 nan 4.420 nan 0.000 0.217 316 P C 1.636 178.988 177.300 0.086 0.000 1.150 316 P CA 1.731 64.880 63.100 0.081 0.000 0.832 316 P CB -0.157 31.598 31.700 0.091 0.000 0.787 317 T N -1.663 112.953 114.554 0.103 0.000 2.777 317 T HA -0.162 4.188 4.350 0.000 0.000 0.266 317 T C 1.523 176.238 174.700 0.026 0.000 1.040 317 T CA 1.310 63.447 62.100 0.061 0.000 1.141 317 T CB -1.023 67.874 68.868 0.049 0.000 0.868 317 T HN 0.050 nan 8.240 nan 0.000 0.444 318 Y N 1.665 121.956 120.300 -0.015 0.000 2.274 318 Y HA -0.039 4.511 4.550 0.000 0.000 0.290 318 Y C 2.593 178.483 175.900 -0.016 0.000 1.145 318 Y CA 0.821 58.908 58.100 -0.022 0.000 1.203 318 Y CB -0.212 38.232 38.460 -0.026 0.000 0.984 318 Y HN 0.089 nan 8.280 nan 0.000 0.533 319 R N -0.812 119.762 120.500 0.122 0.000 2.073 319 R HA -0.155 4.185 4.340 0.000 0.000 0.234 319 R C 2.197 178.509 176.300 0.020 0.000 1.134 319 R CA 1.725 57.860 56.100 0.058 0.000 0.952 319 R CB -0.988 29.336 30.300 0.041 0.000 0.850 319 R HN 0.180 nan 8.270 nan 0.000 0.433 320 V N 1.751 121.670 119.914 0.008 0.000 2.332 320 V HA -0.261 3.859 4.120 0.000 0.000 0.248 320 V C 2.341 178.419 176.094 -0.027 0.000 1.055 320 V CA 1.787 64.081 62.300 -0.011 0.000 1.038 320 V CB -0.415 31.405 31.823 -0.006 0.000 0.651 320 V HN 0.303 nan 8.190 nan 0.000 0.450 321 I N -0.462 120.068 120.570 -0.067 0.000 2.226 321 I HA -0.192 3.978 4.170 0.000 0.000 0.245 321 I C 2.669 178.755 176.117 -0.052 0.000 1.100 321 I CA 1.291 62.528 61.300 -0.104 0.000 1.374 321 I CB -0.472 37.373 38.000 -0.257 0.000 1.057 321 I HN 0.337 nan 8.210 nan 0.000 0.413 322 E N 0.716 120.902 120.200 -0.023 0.000 2.031 322 E HA -0.277 4.073 4.350 0.000 0.000 0.193 322 E C 1.940 178.540 176.600 0.001 0.000 0.994 322 E CA 1.462 57.862 56.400 0.000 0.000 0.800 322 E CB -0.392 29.321 29.700 0.021 0.000 0.752 322 E HN 0.441 nan 8.360 nan 0.000 0.447 323 E N 1.040 121.240 120.200 0.000 0.000 2.118 323 E HA -0.147 4.203 4.350 0.000 0.000 0.195 323 E C 2.024 178.627 176.600 0.004 0.000 0.992 323 E CA 0.996 57.397 56.400 0.001 0.000 0.804 323 E CB -0.381 29.317 29.700 -0.003 0.000 0.741 323 E HN 0.290 nan 8.360 nan 0.000 0.458 324 I N -0.327 120.246 120.570 0.004 0.000 2.286 324 I HA -0.276 3.894 4.170 0.000 0.000 0.245 324 I C 2.187 178.314 176.117 0.017 0.000 1.104 324 I CA 0.751 62.060 61.300 0.016 0.000 1.397 324 I CB -0.203 37.812 38.000 0.025 0.000 1.072 324 I HN 0.271 nan 8.210 nan 0.000 0.417 325 C N -0.132 119.175 119.300 0.011 0.000 2.440 325 C HA -0.093 4.367 4.460 0.000 0.000 0.278 325 C C 3.163 178.160 174.990 0.011 0.000 1.295 325 C CA 0.886 59.912 59.018 0.013 0.000 1.738 325 C CB -0.834 26.911 27.740 0.009 0.000 1.987 325 C HN 0.468 nan 8.230 nan 0.000 0.492 326 S N 1.246 116.951 115.700 0.008 0.000 2.343 326 S HA -0.110 4.360 4.470 0.000 0.000 0.219 326 S C 2.285 176.890 174.600 0.008 0.000 1.033 326 S CA 1.429 59.633 58.200 0.007 0.000 1.014 326 S CB -0.671 62.533 63.200 0.006 0.000 0.915 326 S HN 0.693 nan 8.310 nan 0.000 0.435 327 A N 1.721 124.546 122.820 0.009 0.000 1.903 327 A HA -0.279 4.041 4.320 0.000 0.000 0.219 327 A C 1.884 179.474 177.584 0.011 0.000 1.191 327 A CA 2.362 54.405 52.037 0.010 0.000 0.638 327 A CB -1.163 17.844 19.000 0.012 0.000 0.823 327 A HN 0.571 nan 8.150 nan 0.000 0.451 328 D N -0.585 119.823 120.400 0.013 0.000 2.149 328 D HA -0.033 4.607 4.640 0.000 0.000 0.198 328 D C 1.927 178.231 176.300 0.008 0.000 0.990 328 D CA 1.725 55.731 54.000 0.011 0.000 0.839 328 D CB -0.196 40.613 40.800 0.015 0.000 0.948 328 D HN 0.372 nan 8.370 nan 0.000 0.460 329 A N -0.306 122.519 122.820 0.008 0.000 1.929 329 A HA -0.033 4.287 4.320 0.000 0.000 0.216 329 A C 2.458 180.046 177.584 0.006 0.000 1.176 329 A CA 1.252 53.292 52.037 0.006 0.000 0.628 329 A CB -0.619 18.384 19.000 0.006 0.000 0.816 329 A HN 0.221 nan 8.150 nan 0.000 0.444 330 V N -0.063 119.856 119.914 0.008 0.000 2.307 330 V HA -0.239 3.881 4.120 0.000 0.000 0.245 330 V C 3.071 179.171 176.094 0.010 0.000 1.045 330 V CA 1.887 64.193 62.300 0.009 0.000 1.024 330 V CB -1.236 30.593 31.823 0.009 0.000 0.651 330 V HN 0.596 nan 8.190 nan 0.000 0.449 331 A N -1.057 121.769 122.820 0.009 0.000 1.908 331 A HA -0.305 4.015 4.320 0.000 0.000 0.218 331 A C 2.202 179.789 177.584 0.005 0.000 1.181 331 A CA 2.116 54.158 52.037 0.008 0.000 0.627 331 A CB -0.480 18.523 19.000 0.006 0.000 0.818 331 A HN 0.624 nan 8.150 nan 0.000 0.445 332 Q N -1.107 118.695 119.800 0.003 0.000 2.016 332 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 332 Q C 2.338 178.342 176.000 0.005 0.000 0.978 332 Q CA 1.149 56.952 55.803 -0.000 0.000 0.833 332 Q CB -0.511 28.225 28.738 -0.002 0.000 0.895 332 Q HN 0.684 nan 8.270 nan 0.000 0.427 333 G N 1.361 110.166 108.800 0.008 0.000 2.505 333 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 333 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 333 G C 1.433 176.345 174.900 0.021 0.000 1.145 333 G CA 0.892 45.999 45.100 0.012 0.000 0.761 333 G HN 0.184 nan 8.290 nan 0.000 0.571 334 L N -0.281 120.957 121.223 0.025 0.000 1.994 334 L HA -0.133 4.207 4.340 0.000 0.000 0.208 334 L C 2.933 179.843 176.870 0.065 0.000 1.071 334 L CA 1.683 56.549 54.840 0.043 0.000 0.745 334 L CB -0.677 41.407 42.059 0.041 0.000 0.892 334 L HN 0.277 nan 8.230 nan 0.000 0.431 335 Q N 0.985 120.806 119.800 0.034 0.000 2.096 335 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 335 Q C 1.859 177.876 176.000 0.028 0.000 0.982 335 Q CA 2.168 57.975 55.803 0.007 0.000 0.850 335 Q CB -0.549 28.169 28.738 -0.033 0.000 0.901 335 Q HN 0.461 nan 8.270 nan 0.000 0.422 336 N N -0.964 117.750 118.700 0.023 0.000 2.166 336 N HA -0.170 4.570 4.740 0.000 0.000 0.186 336 N C 1.490 177.029 175.510 0.049 0.000 1.019 336 N CA 1.343 54.408 53.050 0.026 0.000 0.856 336 N CB -0.105 38.390 38.487 0.013 0.000 0.993 336 N HN 0.351 nan 8.380 nan 0.000 0.426 337 A N 0.577 123.431 122.820 0.056 0.000 1.968 337 A HA -0.165 4.156 4.320 0.000 0.000 0.217 337 A C 2.130 179.761 177.584 0.080 0.000 1.169 337 A CA 0.996 53.064 52.037 0.051 0.000 0.638 337 A CB -0.991 18.030 19.000 0.036 0.000 0.812 337 A HN 0.518 nan 8.150 nan 0.000 0.446 338 H N -0.074 118.993 119.070 -0.004 0.000 2.421 338 H HA -0.031 4.525 4.556 0.000 0.000 0.298 338 H C 2.081 177.406 175.328 -0.005 0.000 1.087 338 H CA 1.780 57.826 56.048 -0.004 0.000 1.330 338 H CB -0.092 29.668 29.762 -0.004 0.000 1.388 338 H HN 0.405 nan 8.280 nan 0.000 0.526 339 S N 0.302 116.137 115.700 0.225 0.000 2.388 339 S HA 0.015 4.485 4.470 0.000 0.000 0.223 339 S C 1.670 176.319 174.600 0.082 0.000 1.034 339 S CA 0.054 58.346 58.200 0.153 0.000 0.963 339 S CB 0.139 63.377 63.200 0.063 0.000 0.827 339 S HN 0.527 nan 8.310 nan 0.000 0.481 340 R N 1.068 121.599 120.500 0.052 0.000 2.389 340 R HA 0.166 4.506 4.340 0.000 0.000 0.210 340 R C 0.484 176.794 176.300 0.017 0.000 1.157 340 R CA 0.412 56.528 56.100 0.027 0.000 1.169 340 R CB -0.472 29.838 30.300 0.017 0.000 1.004 340 R HN 0.418 nan 8.270 nan 0.000 0.482 341 I N 0.171 120.754 120.570 0.022 0.000 3.947 341 I HA 0.181 4.351 4.170 0.000 0.000 0.327 341 I C 0.201 176.314 176.117 -0.007 0.000 1.519 341 I CA -0.107 61.184 61.300 -0.015 0.000 1.122 341 I CB 0.204 38.162 38.000 -0.070 0.000 1.146 341 I HN 0.110 nan 8.210 nan 0.000 0.442 342 R N 0.000 120.517 120.500 0.028 0.000 2.786 342 R HA 0.000 4.340 4.340 0.000 0.000 0.208 342 R CA 0.000 56.123 56.100 0.039 0.000 0.921 342 R CB 0.000 30.354 30.300 0.091 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535