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 2dv6_1_D DATA FIRST_RESID 24 DATA SEQUENCE HAPVVFTLRT GIAEGRMVYI GVGGDIDHKI NPTLVVHEGE TVQVNLVNGE DATA SEQUENCE GAQHDVVVDQ YAARSAIVNG KNASSTFSFV ASKVGEFNYY CSIAGHRQAG DATA SEQUENCE MEGNIQVLPG NRAEMKSSGA DITRDPADLP GPIGPRQAKT VRIDLETVEV DATA SEQUENCE KGQLDDNTTY TYWTFNGKVP GPFLRVRVGD TVELHLKNHK DSLMVHSVDF DATA SEQUENCE HGATGPGGAA AFTQTDPGEE TVVTFKALIP GIYVYHCATP SVPTHITNGM DATA SEQUENCE YGLLLVEPEG GLPQVDREFY VMQGEIYTVK SFGTSGEQEM DYEKLINEKP DATA SEQUENCE EYFLFNGSVG SLTRSHPLYA SVGETVRIFF GVGGPNFTSS FHVIGEIFDH DATA SEQUENCE VYSLGSVVSP PLIGVQTVSV PPGGATIVDF KIDRAGRYIL VDHALSRLEH DATA SEQUENCE GLVGFLNVDG PKNDSIMHEG PA 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 24 H HA 0.000 nan 4.556 nan 0.000 0.296 24 H C 0.000 175.485 175.328 0.261 0.000 0.993 24 H CA 0.000 56.178 56.048 0.217 0.000 1.023 24 H CB 0.000 29.876 29.762 0.190 0.000 1.292 25 A N 1.652 124.704 122.820 0.387 0.000 2.296 25 A HA 0.439 4.762 4.320 0.005 0.000 0.264 25 A C -2.066 175.508 177.584 -0.018 0.000 1.097 25 A CA -0.942 51.202 52.037 0.178 0.000 0.811 25 A CB -0.766 18.285 19.000 0.085 0.000 1.072 25 A HN 0.417 nan 8.150 nan 0.000 0.495 26 P HA 0.183 nan 4.420 nan 0.000 0.272 26 P C -0.387 176.786 177.300 -0.212 0.000 1.223 26 P CA -0.095 62.903 63.100 -0.170 0.000 0.784 26 P CB 0.649 32.239 31.700 -0.184 0.000 0.923 27 V N 3.602 123.345 119.914 -0.285 0.000 2.461 27 V HA 0.177 4.300 4.120 0.005 0.000 0.275 27 V C -0.402 175.371 176.094 -0.535 0.000 1.047 27 V CA -0.321 61.740 62.300 -0.398 0.000 0.955 27 V CB 0.895 32.501 31.823 -0.362 0.000 0.988 27 V HN 0.223 nan 8.190 nan 0.000 0.471 28 V N 8.288 127.840 119.914 -0.604 0.000 2.417 28 V HA 0.549 4.672 4.120 0.005 0.000 0.291 28 V C -0.497 175.189 176.094 -0.680 0.000 1.024 28 V CA -0.411 61.598 62.300 -0.485 0.000 0.861 28 V CB 1.335 32.996 31.823 -0.271 0.000 0.985 28 V HN 0.762 nan 8.190 nan 0.000 0.436 29 F N 1.544 121.380 119.950 -0.190 0.000 2.495 29 F HA 0.637 5.166 4.527 0.004 0.000 0.327 29 F C 0.560 176.260 175.800 -0.167 0.000 1.103 29 F CA -0.569 57.328 58.000 -0.172 0.000 0.949 29 F CB 2.270 41.148 39.000 -0.203 0.000 1.142 29 F HN 0.310 nan 8.300 nan 0.000 0.457 30 T N 4.473 119.057 114.554 0.051 0.000 2.797 30 T HA 0.676 5.029 4.350 0.005 0.000 0.279 30 T C -0.624 174.079 174.700 0.006 0.000 0.991 30 T CA -0.584 61.516 62.100 0.000 0.000 0.979 30 T CB 0.904 69.758 68.868 -0.024 0.000 0.943 30 T HN 0.332 nan 8.240 nan 0.000 0.444 31 L N 4.033 125.258 121.223 0.003 0.000 2.385 31 L HA 0.641 4.983 4.340 0.005 0.000 0.273 31 L C 0.240 177.157 176.870 0.079 0.000 0.990 31 L CA -1.106 53.755 54.840 0.036 0.000 0.821 31 L CB 1.884 43.938 42.059 -0.009 0.000 1.279 31 L HN 0.593 nan 8.230 nan 0.000 0.412 32 R N 0.358 120.905 120.500 0.078 0.000 2.668 32 R HA 0.717 5.060 4.340 0.005 0.000 0.279 32 R C -0.377 175.965 176.300 0.070 0.000 0.976 32 R CA -0.645 55.496 56.100 0.068 0.000 0.978 32 R CB 1.560 31.878 30.300 0.030 0.000 1.133 32 R HN 0.578 nan 8.270 nan 0.000 0.484 33 T N -1.207 113.344 114.554 -0.006 0.000 2.899 33 T HA 0.758 5.111 4.350 0.005 0.000 0.284 33 T C 0.486 175.130 174.700 -0.093 0.000 1.004 33 T CA 0.038 62.036 62.100 -0.169 0.000 1.043 33 T CB 1.575 70.141 68.868 -0.503 0.000 1.013 33 T HN 0.919 nan 8.240 nan 0.000 0.518 34 G N 0.598 109.326 108.800 -0.119 0.000 2.325 34 G HA2 0.439 4.402 3.960 0.005 0.000 0.295 34 G HA3 0.439 4.402 3.960 0.005 0.000 0.295 34 G C -1.918 172.948 174.900 -0.055 0.000 1.274 34 G CA -0.914 44.156 45.100 -0.049 0.000 0.857 34 G HN 0.759 nan 8.290 nan 0.000 0.499 35 I N 1.358 121.914 120.570 -0.023 0.000 2.362 35 I HA 0.734 4.906 4.170 0.005 0.000 0.289 35 I C 0.329 176.443 176.117 -0.005 0.000 0.994 35 I CA -0.777 60.510 61.300 -0.023 0.000 1.158 35 I CB 0.533 38.525 38.000 -0.015 0.000 1.315 35 I HN 1.007 nan 8.210 nan 0.000 0.451 36 A N 4.393 127.211 122.820 -0.005 0.000 2.574 36 A HA 0.630 4.952 4.320 0.005 0.000 0.297 36 A C 0.056 177.645 177.584 0.008 0.000 1.062 36 A CA -0.498 51.547 52.037 0.012 0.000 0.686 36 A CB 1.026 20.043 19.000 0.029 0.000 1.285 36 A HN 0.767 nan 8.150 nan 0.000 0.403 37 E N 0.258 120.465 120.200 0.012 0.000 2.360 37 E HA -0.221 4.132 4.350 0.005 0.000 0.238 37 E C 1.037 177.638 176.600 0.002 0.000 1.186 37 E CA 1.630 58.036 56.400 0.009 0.000 0.719 37 E CB -1.443 28.265 29.700 0.013 0.000 1.236 37 E HN 2.460 nan 8.360 nan 0.000 0.386 38 G N -0.521 108.278 108.800 -0.001 0.000 2.162 38 G HA2 -0.374 3.589 3.960 0.005 0.000 0.260 38 G HA3 -0.374 3.589 3.960 0.005 0.000 0.260 38 G C 0.219 175.112 174.900 -0.013 0.000 0.976 38 G CA 0.798 45.894 45.100 -0.006 0.000 0.655 38 G HN 0.333 nan 8.290 nan 0.000 0.533 39 R N -1.328 119.161 120.500 -0.018 0.000 2.855 39 R HA 0.710 5.052 4.340 0.005 0.000 0.266 39 R C -0.028 176.242 176.300 -0.051 0.000 1.034 39 R CA -1.003 55.077 56.100 -0.032 0.000 0.944 39 R CB 1.046 31.329 30.300 -0.028 0.000 1.219 39 R HN 0.182 nan 8.270 nan 0.000 0.474 40 M N 2.816 122.370 119.600 -0.078 0.000 2.146 40 M HA 0.321 4.804 4.480 0.005 0.000 0.352 40 M C -0.902 175.309 176.300 -0.149 0.000 1.343 40 M CA -0.251 54.974 55.300 -0.124 0.000 1.115 40 M CB 0.513 33.008 32.600 -0.175 0.000 1.657 40 M HN 0.538 nan 8.290 nan 0.000 0.471 41 V N 2.525 122.335 119.914 -0.172 0.000 3.182 41 V HA 0.592 4.714 4.120 0.005 0.000 0.308 41 V C -1.627 174.335 176.094 -0.221 0.000 1.240 41 V CA -1.060 61.151 62.300 -0.150 0.000 1.063 41 V CB 1.663 33.471 31.823 -0.026 0.000 1.076 41 V HN 0.755 nan 8.190 nan 0.000 0.446 42 Y N 0.745 121.055 120.300 0.017 0.000 2.335 42 Y HA 0.798 5.351 4.550 0.006 0.000 0.323 42 Y C 0.227 176.151 175.900 0.040 0.000 1.224 42 Y CA -0.577 57.545 58.100 0.038 0.000 1.241 42 Y CB 1.616 40.171 38.460 0.158 0.000 1.235 42 Y HN 0.514 nan 8.280 nan 0.000 0.492 43 I N 1.664 122.345 120.570 0.184 0.000 2.499 43 I HA 0.392 4.565 4.170 0.005 0.000 0.288 43 I C 0.381 176.537 176.117 0.065 0.000 1.048 43 I CA -0.873 60.489 61.300 0.104 0.000 1.062 43 I CB 1.865 39.897 38.000 0.054 0.000 1.238 43 I HN 0.757 nan 8.210 nan 0.000 0.426 44 G N 4.935 113.764 108.800 0.050 0.000 2.432 44 G HA2 0.421 4.384 3.960 0.005 0.000 0.239 44 G HA3 0.421 4.384 3.960 0.005 0.000 0.239 44 G C -0.485 174.380 174.900 -0.059 0.000 1.291 44 G CA -0.092 45.017 45.100 0.016 0.000 0.863 44 G HN 0.373 nan 8.290 nan 0.000 0.560 45 V N 2.504 122.387 119.914 -0.052 0.000 2.443 45 V HA 0.767 4.889 4.120 0.005 0.000 0.293 45 V C 0.837 176.891 176.094 -0.067 0.000 1.021 45 V CA 0.568 62.806 62.300 -0.102 0.000 0.848 45 V CB 0.380 32.157 31.823 -0.076 0.000 0.998 45 V HN 1.822 nan 8.190 nan 0.000 0.424 46 G N 3.854 112.610 108.800 -0.074 0.000 2.741 46 G HA2 0.336 4.299 3.960 0.005 0.000 0.222 46 G HA3 0.336 4.299 3.960 0.005 0.000 0.222 46 G C 0.618 175.495 174.900 -0.037 0.000 1.364 46 G CA -0.266 44.797 45.100 -0.061 0.000 0.866 46 G HN 2.197 nan 8.290 nan 0.000 0.555 47 G N -0.329 108.428 108.800 -0.073 0.000 2.602 47 G HA2 -0.045 3.918 3.960 0.005 0.000 0.317 47 G HA3 -0.045 3.918 3.960 0.005 0.000 0.317 47 G C 0.860 175.767 174.900 0.011 0.000 1.327 47 G CA 1.676 46.746 45.100 -0.051 0.000 0.971 47 G HN 2.457 nan 8.290 nan 0.000 0.540 48 D N 0.205 120.637 120.400 0.053 0.000 2.349 48 D HA 0.091 4.734 4.640 0.005 0.000 0.224 48 D C 1.956 178.307 176.300 0.085 0.000 1.029 48 D CA 1.211 55.255 54.000 0.073 0.000 0.879 48 D CB -0.284 40.568 40.800 0.087 0.000 0.906 48 D HN 0.976 nan 8.370 nan 0.000 0.528 49 I N -3.547 117.078 120.570 0.092 0.000 4.025 49 I HA 0.284 4.457 4.170 0.005 0.000 0.336 49 I C -0.119 176.033 176.117 0.059 0.000 1.390 49 I CA -0.635 60.714 61.300 0.082 0.000 1.099 49 I CB 0.030 38.087 38.000 0.094 0.000 1.049 49 I HN -0.350 nan 8.210 nan 0.000 0.394 50 D N 2.566 122.996 120.400 0.051 0.000 2.531 50 D HA -0.102 4.541 4.640 0.005 0.000 0.239 50 D C 0.994 177.358 176.300 0.106 0.000 1.144 50 D CA 1.137 55.152 54.000 0.026 0.000 0.869 50 D CB 0.072 40.919 40.800 0.078 0.000 1.160 50 D HN 0.349 nan 8.370 nan 0.000 0.484 51 H N 0.835 119.928 119.070 0.039 0.000 3.141 51 H HA -0.212 4.347 4.556 0.005 0.000 0.260 51 H C -0.152 175.201 175.328 0.042 0.000 1.132 51 H CA 1.025 57.096 56.048 0.038 0.000 1.171 51 H CB -1.033 28.747 29.762 0.030 0.000 1.274 51 H HN 0.496 nan 8.280 nan 0.000 0.329 52 K N 0.733 121.202 120.400 0.115 0.000 2.205 52 K HA 0.320 4.643 4.320 0.005 0.000 0.279 52 K C 0.476 177.132 176.600 0.093 0.000 1.027 52 K CA -0.797 55.548 56.287 0.097 0.000 0.932 52 K CB 1.211 33.760 32.500 0.081 0.000 1.032 52 K HN -0.100 nan 8.250 nan 0.000 0.466 53 I N 2.750 123.372 120.570 0.087 0.000 2.496 53 I HA -0.056 4.117 4.170 0.005 0.000 0.285 53 I C 0.330 176.510 176.117 0.104 0.000 1.080 53 I CA 0.247 61.600 61.300 0.089 0.000 1.404 53 I CB -0.082 37.956 38.000 0.063 0.000 1.403 53 I HN 0.666 nan 8.210 nan 0.000 0.539 54 N N 4.306 123.101 118.700 0.157 0.000 2.699 54 N HA -0.157 4.586 4.740 0.005 0.000 0.256 54 N C -2.382 173.222 175.510 0.156 0.000 0.993 54 N CA -0.270 52.889 53.050 0.183 0.000 0.759 54 N CB -1.119 37.418 38.487 0.085 0.000 0.906 54 N HN 0.456 nan 8.380 nan 0.000 0.541 55 P HA 0.029 nan 4.420 nan 0.000 0.272 55 P C -0.090 177.278 177.300 0.114 0.000 1.223 55 P CA 0.174 63.337 63.100 0.106 0.000 0.784 55 P CB 0.689 32.429 31.700 0.066 0.000 0.923 56 T N 2.721 117.305 114.554 0.050 0.000 2.794 56 T HA 0.285 4.638 4.350 0.005 0.000 0.296 56 T C 0.302 174.948 174.700 -0.090 0.000 0.949 56 T CA -0.206 61.911 62.100 0.029 0.000 1.101 56 T CB -0.161 68.718 68.868 0.019 0.000 0.905 56 T HN 0.178 nan 8.240 nan 0.000 0.516 57 L N 4.476 125.583 121.223 -0.193 0.000 2.259 57 L HA 0.482 4.825 4.340 0.005 0.000 0.288 57 L C 0.320 177.007 176.870 -0.305 0.000 1.051 57 L CA -0.913 53.557 54.840 -0.617 0.000 0.824 57 L CB 0.697 42.135 42.059 -1.034 0.000 1.206 57 L HN 0.373 nan 8.230 nan 0.000 0.429 58 V N 5.155 125.000 119.914 -0.115 0.000 2.439 58 V HA 0.716 4.838 4.120 0.005 0.000 0.282 58 V C -0.355 175.811 176.094 0.119 0.000 1.039 58 V CA -0.066 62.241 62.300 0.013 0.000 0.913 58 V CB 1.928 33.754 31.823 0.006 0.000 0.983 58 V HN 0.480 nan 8.190 nan 0.000 0.460 59 V N 5.834 125.753 119.914 0.008 0.000 3.188 59 V HA 0.622 4.745 4.120 0.005 0.000 0.305 59 V C -1.021 174.981 176.094 -0.153 0.000 1.232 59 V CA -0.713 61.613 62.300 0.042 0.000 1.043 59 V CB 2.664 34.526 31.823 0.065 0.000 1.068 59 V HN 1.023 nan 8.190 nan 0.000 0.439 60 H N 1.247 120.339 119.070 0.037 0.000 2.524 60 H HA 0.361 4.921 4.556 0.006 0.000 0.353 60 H C -0.398 174.949 175.328 0.031 0.000 1.136 60 H CA -0.561 55.512 56.048 0.042 0.000 1.193 60 H CB 2.098 31.881 29.762 0.035 0.000 1.558 60 H HN 0.740 nan 8.280 nan 0.000 0.515 61 E N 0.740 121.035 120.200 0.159 0.000 2.608 61 E HA -0.025 4.328 4.350 0.005 0.000 0.259 61 E C 0.765 177.418 176.600 0.089 0.000 0.951 61 E CA 1.213 57.688 56.400 0.125 0.000 0.945 61 E CB 0.130 29.906 29.700 0.128 0.000 0.916 61 E HN 0.978 nan 8.360 nan 0.000 0.477 62 G N 3.664 112.499 108.800 0.059 0.000 2.225 62 G HA2 -0.307 3.656 3.960 0.005 0.000 0.254 62 G HA3 -0.307 3.656 3.960 0.005 0.000 0.254 62 G C -0.005 174.872 174.900 -0.037 0.000 0.988 62 G CA 0.319 45.431 45.100 0.020 0.000 0.625 62 G HN 0.624 nan 8.290 nan 0.000 0.527 63 E N 1.170 121.332 120.200 -0.063 0.000 2.392 63 E HA 0.389 4.742 4.350 0.005 0.000 0.264 63 E C 0.007 176.478 176.600 -0.215 0.000 1.024 63 E CA 0.372 56.681 56.400 -0.151 0.000 0.903 63 E CB 0.498 30.104 29.700 -0.158 0.000 0.963 63 E HN 0.141 nan 8.360 nan 0.000 0.432 64 T N 2.433 116.847 114.554 -0.234 0.000 2.749 64 T HA 0.218 4.571 4.350 0.005 0.000 0.295 64 T C -0.285 174.179 174.700 -0.394 0.000 0.936 64 T CA -0.496 61.428 62.100 -0.294 0.000 1.060 64 T CB 0.471 69.218 68.868 -0.201 0.000 0.904 64 T HN 0.094 nan 8.240 nan 0.000 0.500 65 V N 4.864 124.390 119.914 -0.648 0.000 2.398 65 V HA 0.416 4.539 4.120 0.005 0.000 0.286 65 V C 0.112 175.829 176.094 -0.628 0.000 1.026 65 V CA -0.785 61.097 62.300 -0.695 0.000 0.868 65 V CB 1.501 32.654 31.823 -1.117 0.000 0.982 65 V HN 0.794 nan 8.190 nan 0.000 0.443 66 Q N 3.558 123.110 119.800 -0.414 0.000 2.316 66 Q HA 0.706 5.049 4.340 0.005 0.000 0.264 66 Q C -1.766 174.030 176.000 -0.339 0.000 0.987 66 Q CA -0.482 55.094 55.803 -0.378 0.000 0.852 66 Q CB 2.209 30.782 28.738 -0.275 0.000 1.287 66 Q HN 0.590 nan 8.270 nan 0.000 0.448 67 V N 4.236 123.845 119.914 -0.507 0.000 2.487 67 V HA 0.402 4.524 4.120 0.005 0.000 0.298 67 V C -0.807 175.152 176.094 -0.227 0.000 1.028 67 V CA -1.009 61.058 62.300 -0.387 0.000 0.860 67 V CB 1.898 33.365 31.823 -0.594 0.000 0.991 67 V HN 0.767 nan 8.190 nan 0.000 0.427 68 N N 4.916 123.560 118.700 -0.095 0.000 2.469 68 N HA 0.410 5.153 4.740 0.005 0.000 0.253 68 N C -0.940 174.586 175.510 0.026 0.000 0.970 68 N CA -0.327 52.710 53.050 -0.021 0.000 0.940 68 N CB 2.367 40.831 38.487 -0.039 0.000 1.128 68 N HN 0.558 nan 8.380 nan 0.000 0.503 69 L N 2.957 124.233 121.223 0.088 0.000 2.275 69 L HA 0.485 4.827 4.340 0.005 0.000 0.288 69 L C -0.971 175.959 176.870 0.100 0.000 1.046 69 L CA -0.627 54.283 54.840 0.118 0.000 0.805 69 L CB 1.126 43.293 42.059 0.180 0.000 1.193 69 L HN 0.107 nan 8.230 nan 0.000 0.426 70 V N 4.611 124.580 119.914 0.090 0.000 2.487 70 V HA 0.294 4.417 4.120 0.005 0.000 0.298 70 V C 0.141 176.289 176.094 0.091 0.000 1.028 70 V CA -0.982 61.364 62.300 0.076 0.000 0.860 70 V CB 1.797 33.648 31.823 0.048 0.000 0.991 70 V HN 0.707 nan 8.190 nan 0.000 0.427 71 N N 3.187 121.950 118.700 0.106 0.000 2.452 71 N HA 0.155 4.897 4.740 0.005 0.000 0.266 71 N C 0.977 176.544 175.510 0.095 0.000 1.175 71 N CA 0.810 53.942 53.050 0.136 0.000 0.945 71 N CB 1.938 40.522 38.487 0.161 0.000 1.063 71 N HN 0.842 nan 8.380 nan 0.000 0.472 72 G N 2.770 111.618 108.800 0.080 0.000 2.510 72 G HA2 -0.120 3.842 3.960 0.005 0.000 0.212 72 G HA3 -0.120 3.842 3.960 0.005 0.000 0.212 72 G C 0.909 175.845 174.900 0.059 0.000 1.151 72 G CA 0.215 45.347 45.100 0.053 0.000 0.817 72 G HN 0.677 nan 8.290 nan 0.000 0.534 73 E N -0.444 119.805 120.200 0.083 0.000 2.541 73 E HA 0.237 4.590 4.350 0.005 0.000 0.219 73 E C 1.370 178.015 176.600 0.074 0.000 0.922 73 E CA 1.014 57.456 56.400 0.070 0.000 1.095 73 E CB -0.024 29.710 29.700 0.058 0.000 1.112 73 E HN 0.739 nan 8.360 nan 0.000 0.516 74 G N 0.956 109.816 108.800 0.099 0.000 2.179 74 G HA2 -0.162 3.801 3.960 0.005 0.000 0.220 74 G HA3 -0.162 3.801 3.960 0.005 0.000 0.220 74 G C 0.532 175.445 174.900 0.021 0.000 0.990 74 G CA 0.157 45.292 45.100 0.058 0.000 0.646 74 G HN 0.708 nan 8.290 nan 0.000 0.517 75 A N -0.315 122.514 122.820 0.015 0.000 2.272 75 A HA 0.733 5.056 4.320 0.005 0.000 0.275 75 A C 0.578 177.949 177.584 -0.355 0.000 1.096 75 A CA 0.473 52.437 52.037 -0.121 0.000 0.822 75 A CB 0.424 19.365 19.000 -0.099 0.000 1.088 75 A HN 0.641 nan 8.150 nan 0.000 0.495 76 Q N 0.326 119.929 119.800 -0.327 0.000 2.286 76 Q HA 0.362 4.705 4.340 0.005 0.000 0.257 76 Q C -1.042 174.657 176.000 -0.502 0.000 0.941 76 Q CA -0.033 55.587 55.803 -0.305 0.000 0.912 76 Q CB 0.272 28.905 28.738 -0.176 0.000 1.192 76 Q HN 0.831 nan 8.270 nan 0.000 0.410 77 H N 1.829 120.939 119.070 0.066 0.000 2.946 77 H HA 0.407 4.966 4.556 0.005 0.000 0.365 77 H C -1.075 174.287 175.328 0.057 0.000 1.197 77 H CA -0.737 55.362 56.048 0.086 0.000 1.131 77 H CB 1.908 31.742 29.762 0.120 0.000 1.849 77 H HN 0.800 nan 8.280 nan 0.000 0.555 78 D N -0.665 119.869 120.400 0.224 0.000 2.812 78 D HA 0.466 5.108 4.640 0.005 0.000 0.318 78 D C -1.116 175.299 176.300 0.193 0.000 1.234 78 D CA -0.721 53.353 54.000 0.125 0.000 0.989 78 D CB 1.105 41.895 40.800 -0.017 0.000 1.442 78 D HN 0.207 nan 8.370 nan 0.000 0.537 79 V N -0.254 119.681 119.914 0.035 0.000 2.638 79 V HA 0.601 4.724 4.120 0.005 0.000 0.306 79 V C -0.557 175.373 176.094 -0.273 0.000 1.052 79 V CA -0.812 61.488 62.300 0.001 0.000 0.885 79 V CB 1.710 33.558 31.823 0.041 0.000 0.999 79 V HN 0.564 nan 8.190 nan 0.000 0.424 80 V N 4.785 124.471 119.914 -0.380 0.000 2.540 80 V HA 0.498 4.620 4.120 0.005 0.000 0.302 80 V C -0.278 175.617 176.094 -0.331 0.000 1.035 80 V CA -0.709 61.294 62.300 -0.496 0.000 0.873 80 V CB 2.199 33.571 31.823 -0.751 0.000 0.992 80 V HN 0.618 nan 8.190 nan 0.000 0.428 81 V N 3.148 122.959 119.914 -0.172 0.000 2.350 81 V HA 0.258 4.381 4.120 0.005 0.000 0.276 81 V C 0.005 176.124 176.094 0.041 0.000 1.028 81 V CA -0.489 61.776 62.300 -0.057 0.000 0.860 81 V CB 1.460 33.108 31.823 -0.292 0.000 0.990 81 V HN 0.942 nan 8.190 nan 0.000 0.453 82 D N 4.124 124.656 120.400 0.219 0.000 2.401 82 D HA 0.233 4.876 4.640 0.005 0.000 0.254 82 D C 0.822 177.258 176.300 0.225 0.000 1.192 82 D CA 0.897 55.060 54.000 0.272 0.000 0.885 82 D CB 0.459 41.456 40.800 0.329 0.000 1.147 82 D HN 0.694 nan 8.370 nan 0.000 0.478 83 Q N 1.528 121.393 119.800 0.108 0.000 2.676 83 Q HA -0.294 4.048 4.340 0.005 0.000 0.154 83 Q C 0.489 176.357 176.000 -0.220 0.000 0.594 83 Q CA 0.983 56.778 55.803 -0.014 0.000 1.222 83 Q CB -1.453 27.343 28.738 0.098 0.000 1.001 83 Q HN 0.673 nan 8.270 nan 0.000 1.091 84 Y N -0.200 119.981 120.300 -0.198 0.000 2.482 84 Y HA 0.376 4.928 4.550 0.003 0.000 0.270 84 Y C 1.393 177.198 175.900 -0.159 0.000 1.152 84 Y CA 0.811 58.753 58.100 -0.262 0.000 1.292 84 Y CB 0.840 38.974 38.460 -0.544 0.000 1.070 84 Y HN 0.324 nan 8.280 nan 0.000 0.528 85 A N 0.134 122.955 122.820 0.001 0.000 2.826 85 A HA -0.151 4.172 4.320 0.005 0.000 0.274 85 A C 0.611 178.182 177.584 -0.021 0.000 1.443 85 A CA 0.704 52.736 52.037 -0.009 0.000 0.833 85 A CB -1.940 17.061 19.000 0.001 0.000 1.023 85 A HN 0.508 nan 8.150 nan 0.000 0.600 86 A N -0.390 122.398 122.820 -0.053 0.000 2.317 86 A HA 0.885 5.207 4.320 0.005 0.000 0.327 86 A C 0.250 177.679 177.584 -0.258 0.000 1.178 86 A CA 0.096 52.116 52.037 -0.029 0.000 0.817 86 A CB 0.782 19.837 19.000 0.091 0.000 1.189 86 A HN 1.759 nan 8.150 nan 0.000 0.489 87 R N 0.336 120.514 120.500 -0.537 0.000 2.692 87 R HA 0.661 5.004 4.340 0.005 0.000 0.269 87 R C -0.448 175.075 176.300 -1.295 0.000 1.030 87 R CA -0.135 55.390 56.100 -0.958 0.000 0.882 87 R CB 0.956 30.975 30.300 -0.467 0.000 1.250 87 R HN 0.803 nan 8.270 nan 0.000 0.465 88 S N 1.128 116.078 115.700 -1.251 0.000 2.645 88 S HA 0.678 5.151 4.470 0.005 0.000 0.266 88 S C 0.533 174.984 174.600 -0.249 0.000 1.258 88 S CA -0.358 57.517 58.200 -0.541 0.000 0.990 88 S CB 1.208 64.309 63.200 -0.164 0.000 0.967 88 S HN 0.873 nan 8.310 nan 0.000 0.556 89 A N 1.098 123.861 122.820 -0.095 0.000 2.346 89 A HA 0.514 4.837 4.320 0.005 0.000 0.252 89 A C 0.353 177.920 177.584 -0.029 0.000 1.089 89 A CA -0.724 51.280 52.037 -0.054 0.000 0.797 89 A CB -0.412 18.578 19.000 -0.016 0.000 1.047 89 A HN 0.838 nan 8.150 nan 0.000 0.494 90 I N 0.222 120.779 120.570 -0.023 0.000 2.575 90 I HA 0.248 4.420 4.170 0.005 0.000 0.285 90 I C -0.294 175.834 176.117 0.019 0.000 1.085 90 I CA 0.148 61.446 61.300 -0.004 0.000 1.403 90 I CB 1.174 39.160 38.000 -0.024 0.000 1.409 90 I HN 0.228 nan 8.210 nan 0.000 0.557 91 V N 7.282 127.223 119.914 0.045 0.000 2.443 91 V HA 0.276 4.399 4.120 0.005 0.000 0.293 91 V C 0.303 176.424 176.094 0.044 0.000 1.021 91 V CA -0.428 61.910 62.300 0.063 0.000 0.848 91 V CB 1.364 33.254 31.823 0.112 0.000 0.998 91 V HN 0.762 nan 8.190 nan 0.000 0.424 92 N N 3.549 122.263 118.700 0.023 0.000 2.413 92 N HA 0.122 4.865 4.740 0.005 0.000 0.193 92 N C 0.863 176.381 175.510 0.013 0.000 1.043 92 N CA 0.830 53.880 53.050 0.000 0.000 0.910 92 N CB 0.313 38.796 38.487 -0.006 0.000 1.111 92 N HN 0.671 nan 8.380 nan 0.000 0.452 93 G N 0.812 109.627 108.800 0.024 0.000 2.502 93 G HA2 0.277 4.240 3.960 0.005 0.000 0.305 93 G HA3 0.277 4.240 3.960 0.005 0.000 0.305 93 G C -0.307 174.621 174.900 0.048 0.000 1.190 93 G CA -0.421 44.696 45.100 0.029 0.000 0.933 93 G HN 0.117 nan 8.290 nan 0.000 0.503 94 K N 0.352 120.780 120.400 0.046 0.000 2.511 94 K HA -0.035 4.288 4.320 0.005 0.000 0.280 94 K C 0.644 177.272 176.600 0.047 0.000 1.008 94 K CA 0.707 57.025 56.287 0.052 0.000 1.050 94 K CB 0.086 32.612 32.500 0.042 0.000 0.889 94 K HN 0.552 nan 8.250 nan 0.000 0.484 95 N N 0.120 118.851 118.700 0.052 0.000 2.921 95 N HA -0.207 4.535 4.740 0.005 0.000 0.205 95 N C -0.685 174.853 175.510 0.046 0.000 0.945 95 N CA 1.466 54.542 53.050 0.044 0.000 1.048 95 N CB -1.702 36.805 38.487 0.034 0.000 0.981 95 N HN 0.716 nan 8.380 nan 0.000 0.590 96 A N 0.569 123.419 122.820 0.050 0.000 2.531 96 A HA 0.490 4.813 4.320 0.005 0.000 0.236 96 A C 0.437 178.057 177.584 0.061 0.000 1.062 96 A CA 0.922 52.989 52.037 0.049 0.000 0.760 96 A CB 0.300 19.328 19.000 0.048 0.000 0.995 96 A HN 0.234 nan 8.150 nan 0.000 0.501 97 S N 0.130 115.861 115.700 0.052 0.000 2.549 97 S HA 0.737 5.209 4.470 0.005 0.000 0.280 97 S C -0.552 174.084 174.600 0.060 0.000 1.109 97 S CA -0.473 57.762 58.200 0.057 0.000 0.905 97 S CB 1.846 65.070 63.200 0.040 0.000 1.081 97 S HN 1.143 nan 8.310 nan 0.000 0.477 98 S N 1.563 117.312 115.700 0.081 0.000 2.546 98 S HA 0.748 5.220 4.470 0.005 0.000 0.272 98 S C -1.048 173.640 174.600 0.146 0.000 1.140 98 S CA -0.543 57.715 58.200 0.096 0.000 0.920 98 S CB 1.249 64.500 63.200 0.085 0.000 1.083 98 S HN 0.873 nan 8.310 nan 0.000 0.476 99 T N 2.034 116.674 114.554 0.142 0.000 2.841 99 T HA 0.864 5.216 4.350 0.005 0.000 0.283 99 T C -0.680 174.165 174.700 0.241 0.000 1.000 99 T CA -0.632 61.541 62.100 0.122 0.000 0.977 99 T CB 0.996 69.880 68.868 0.026 0.000 0.979 99 T HN 0.946 nan 8.240 nan 0.000 0.446 100 F N -0.443 119.500 119.950 -0.012 0.000 2.741 100 F HA 0.864 5.394 4.527 0.005 0.000 0.313 100 F C -0.923 174.886 175.800 0.014 0.000 1.153 100 F CA -1.076 56.926 58.000 0.004 0.000 0.931 100 F CB 1.074 40.085 39.000 0.018 0.000 1.335 100 F HN 0.877 nan 8.300 nan 0.000 0.460 101 S N 0.735 116.447 115.700 0.020 0.000 2.651 101 S HA 0.945 5.417 4.470 0.005 0.000 0.279 101 S C -1.384 173.298 174.600 0.136 0.000 1.148 101 S CA -0.663 57.458 58.200 -0.131 0.000 0.837 101 S CB 2.418 65.519 63.200 -0.165 0.000 1.138 101 S HN 1.567 nan 8.310 nan 0.000 0.478 102 F N -1.726 118.140 119.950 -0.140 0.000 2.678 102 F HA 0.738 5.268 4.527 0.005 0.000 0.308 102 F C -1.628 174.078 175.800 -0.157 0.000 1.118 102 F CA -1.419 56.516 58.000 -0.108 0.000 0.959 102 F CB 0.722 39.640 39.000 -0.137 0.000 1.305 102 F HN 0.437 nan 8.300 nan 0.000 0.443 103 V N 2.525 122.438 119.914 -0.002 0.000 2.455 103 V HA 0.539 4.662 4.120 0.005 0.000 0.273 103 V C 0.669 176.788 176.094 0.042 0.000 1.045 103 V CA -0.212 62.049 62.300 -0.065 0.000 0.976 103 V CB 0.788 32.619 31.823 0.014 0.000 0.993 103 V HN 1.054 nan 8.190 nan 0.000 0.475 104 A N 4.054 126.807 122.820 -0.112 0.000 2.981 104 A HA 0.324 4.647 4.320 0.005 0.000 0.280 104 A C 1.420 179.123 177.584 0.198 0.000 1.743 104 A CA 0.289 52.339 52.037 0.020 0.000 1.430 104 A CB -0.368 18.598 19.000 -0.056 0.000 1.085 104 A HN 1.042 nan 8.150 nan 0.000 0.597 105 S N 0.745 116.645 115.700 0.333 0.000 2.528 105 S HA 0.086 4.559 4.470 0.005 0.000 0.219 105 S C 0.442 175.154 174.600 0.187 0.000 0.985 105 S CA 0.109 58.433 58.200 0.206 0.000 0.914 105 S CB -0.163 63.134 63.200 0.161 0.000 0.776 105 S HN 0.612 nan 8.310 nan 0.000 0.526 106 K N 1.820 122.372 120.400 0.254 0.000 2.483 106 K HA 0.586 4.909 4.320 0.005 0.000 0.256 106 K C -0.980 175.850 176.600 0.383 0.000 0.961 106 K CA -0.713 55.710 56.287 0.227 0.000 0.873 106 K CB 2.195 34.770 32.500 0.124 0.000 1.107 106 K HN -0.064 nan 8.250 nan 0.000 0.432 107 V N 2.334 122.413 119.914 0.274 0.000 2.928 107 V HA 0.345 4.468 4.120 0.005 0.000 0.307 107 V C 1.028 177.279 176.094 0.262 0.000 1.105 107 V CA 1.119 63.568 62.300 0.248 0.000 1.223 107 V CB 0.448 32.355 31.823 0.139 0.000 0.930 107 V HN 1.057 nan 8.190 nan 0.000 0.499 108 G N 3.931 112.831 108.800 0.167 0.000 2.359 108 G HA2 0.118 4.081 3.960 0.005 0.000 0.303 108 G HA3 0.118 4.081 3.960 0.005 0.000 0.303 108 G C -1.299 173.428 174.900 -0.289 0.000 1.293 108 G CA -0.807 44.212 45.100 -0.135 0.000 0.964 108 G HN 0.608 nan 8.290 nan 0.000 0.531 109 E N -0.609 119.220 120.200 -0.618 0.000 2.187 109 E HA 0.647 5.000 4.350 0.005 0.000 0.268 109 E C -1.420 174.740 176.600 -0.732 0.000 0.896 109 E CA -0.451 55.694 56.400 -0.425 0.000 0.766 109 E CB 1.892 31.467 29.700 -0.208 0.000 1.142 109 E HN 0.300 nan 8.360 nan 0.000 0.408 110 F N 1.128 121.136 119.950 0.097 0.000 2.561 110 F HA 0.299 4.828 4.527 0.004 0.000 0.313 110 F C 0.213 176.080 175.800 0.113 0.000 1.126 110 F CA -0.937 57.133 58.000 0.117 0.000 0.918 110 F CB 1.358 40.475 39.000 0.195 0.000 1.199 110 F HN 0.278 nan 8.300 nan 0.000 0.444 111 N N 1.615 120.460 118.700 0.241 0.000 2.508 111 N HA 0.298 5.041 4.740 0.005 0.000 0.264 111 N C -1.339 174.351 175.510 0.300 0.000 1.216 111 N CA -0.477 52.678 53.050 0.175 0.000 0.943 111 N CB 0.713 39.273 38.487 0.121 0.000 1.113 111 N HN 0.615 nan 8.380 nan 0.000 0.447 112 Y N 0.065 120.466 120.300 0.168 0.000 2.446 112 Y HA 0.661 5.214 4.550 0.005 0.000 0.338 112 Y C -0.906 175.130 175.900 0.226 0.000 1.055 112 Y CA -1.320 56.838 58.100 0.097 0.000 1.101 112 Y CB 0.765 39.190 38.460 -0.059 0.000 1.221 112 Y HN 0.595 nan 8.280 nan 0.000 0.460 113 Y N 0.467 120.910 120.300 0.238 0.000 2.624 113 Y HA 0.554 5.107 4.550 0.004 0.000 0.334 113 Y C -1.483 174.631 175.900 0.358 0.000 1.155 113 Y CA -2.212 56.048 58.100 0.267 0.000 1.046 113 Y CB 0.488 39.019 38.460 0.118 0.000 1.316 113 Y HN 1.036 nan 8.280 nan 0.000 0.457 114 C N 2.689 122.273 119.300 0.473 0.000 2.435 114 C HA 0.486 4.949 4.460 0.005 0.000 0.375 114 C C 1.612 176.788 174.990 0.311 0.000 1.281 114 C CA 0.563 59.773 59.018 0.320 0.000 1.963 114 C CB -0.184 27.744 27.740 0.313 0.000 2.490 114 C HN 0.978 nan 8.230 nan 0.000 0.557 115 S N 5.829 121.613 115.700 0.140 0.000 2.593 115 S HA 0.167 4.639 4.470 0.005 0.000 0.217 115 S C 0.559 175.190 174.600 0.051 0.000 0.966 115 S CA -0.005 58.298 58.200 0.173 0.000 0.914 115 S CB -0.293 62.950 63.200 0.071 0.000 0.776 115 S HN 0.689 nan 8.310 nan 0.000 0.523 116 I N 2.853 123.389 120.570 -0.057 0.000 2.634 116 I HA 0.269 4.442 4.170 0.005 0.000 0.284 116 I C 1.080 177.044 176.117 -0.256 0.000 1.124 116 I CA -0.666 60.474 61.300 -0.267 0.000 1.417 116 I CB -0.135 37.517 38.000 -0.581 0.000 1.396 116 I HN 0.281 nan 8.210 nan 0.000 0.571 117 A N 4.607 127.318 122.820 -0.181 0.000 2.545 117 A HA 0.395 4.718 4.320 0.005 0.000 0.253 117 A C 1.322 178.917 177.584 0.019 0.000 1.074 117 A CA 0.672 52.675 52.037 -0.057 0.000 0.760 117 A CB -0.555 18.421 19.000 -0.040 0.000 1.005 117 A HN 1.351 nan 8.150 nan 0.000 0.506 118 G N 1.584 110.431 108.800 0.080 0.000 2.284 118 G HA2 -0.313 3.649 3.960 0.005 0.000 0.247 118 G HA3 -0.313 3.649 3.960 0.005 0.000 0.247 118 G C 0.912 175.946 174.900 0.223 0.000 1.012 118 G CA 0.856 46.040 45.100 0.139 0.000 0.618 118 G HN 0.936 nan 8.290 nan 0.000 0.521 119 H N 0.247 119.344 119.070 0.045 0.000 2.357 119 H HA -0.041 4.518 4.556 0.004 0.000 0.301 119 H C 2.717 178.076 175.328 0.051 0.000 1.082 119 H CA 1.387 57.468 56.048 0.055 0.000 1.342 119 H CB 0.123 29.941 29.762 0.094 0.000 1.389 119 H HN 0.500 nan 8.280 nan 0.000 0.511 120 R N 1.564 122.192 120.500 0.214 0.000 2.081 120 R HA -0.154 4.188 4.340 0.005 0.000 0.235 120 R C 2.146 178.484 176.300 0.062 0.000 1.131 120 R CA 1.638 57.824 56.100 0.143 0.000 0.960 120 R CB -0.094 30.285 30.300 0.130 0.000 0.856 120 R HN 0.355 nan 8.270 nan 0.000 0.436 121 Q N -0.255 119.575 119.800 0.050 0.000 2.084 121 Q HA -0.093 4.250 4.340 0.005 0.000 0.202 121 Q C 2.144 178.153 176.000 0.015 0.000 0.978 121 Q CA 1.673 57.489 55.803 0.021 0.000 0.844 121 Q CB -0.163 28.587 28.738 0.020 0.000 0.898 121 Q HN 0.543 nan 8.270 nan 0.000 0.426 122 A N -0.301 122.532 122.820 0.021 0.000 2.125 122 A HA 0.047 4.370 4.320 0.005 0.000 0.219 122 A C 1.583 179.150 177.584 -0.029 0.000 1.156 122 A CA 1.451 53.479 52.037 -0.014 0.000 0.671 122 A CB -0.225 18.746 19.000 -0.048 0.000 0.794 122 A HN 0.528 nan 8.150 nan 0.000 0.459 123 G N -2.703 106.087 108.800 -0.016 0.000 2.559 123 G HA2 -0.093 3.870 3.960 0.005 0.000 0.202 123 G HA3 -0.093 3.870 3.960 0.005 0.000 0.202 123 G C 0.204 175.092 174.900 -0.021 0.000 0.992 123 G CA -0.085 45.002 45.100 -0.022 0.000 0.764 123 G HN 0.244 nan 8.290 nan 0.000 0.525 124 M N 1.845 121.429 119.600 -0.026 0.000 3.011 124 M HA 0.479 4.962 4.480 0.005 0.000 0.292 124 M C -0.034 176.377 176.300 0.186 0.000 1.440 124 M CA 0.567 55.831 55.300 -0.060 0.000 1.552 124 M CB 0.190 32.633 32.600 -0.261 0.000 1.187 124 M HN 0.373 nan 8.290 nan 0.000 0.520 125 E N 1.173 121.463 120.200 0.149 0.000 2.363 125 E HA 0.706 5.059 4.350 0.005 0.000 0.281 125 E C -1.358 175.091 176.600 -0.252 0.000 0.953 125 E CA -0.585 55.824 56.400 0.015 0.000 0.778 125 E CB 2.065 31.771 29.700 0.011 0.000 1.220 125 E HN 0.572 nan 8.360 nan 0.000 0.431 126 G N 2.038 110.333 108.800 -0.843 0.000 2.870 126 G HA2 0.439 4.402 3.960 0.005 0.000 0.299 126 G HA3 0.439 4.402 3.960 0.005 0.000 0.299 126 G C -1.306 173.208 174.900 -0.643 0.000 1.324 126 G CA -0.694 43.921 45.100 -0.808 0.000 0.808 126 G HN 0.450 nan 8.290 nan 0.000 0.535 127 N N -0.573 118.021 118.700 -0.176 0.000 2.319 127 N HA 0.560 5.303 4.740 0.005 0.000 0.305 127 N C -1.075 174.579 175.510 0.239 0.000 1.103 127 N CA -0.386 52.701 53.050 0.061 0.000 0.815 127 N CB 2.421 40.922 38.487 0.024 0.000 1.288 127 N HN 0.319 nan 8.380 nan 0.000 0.493 128 I N 1.429 122.157 120.570 0.263 0.000 2.362 128 I HA 0.209 4.382 4.170 0.005 0.000 0.289 128 I C 0.101 176.353 176.117 0.226 0.000 0.994 128 I CA -0.484 60.944 61.300 0.214 0.000 1.158 128 I CB 1.353 39.512 38.000 0.265 0.000 1.315 128 I HN 0.134 nan 8.210 nan 0.000 0.451 129 Q N 5.619 125.490 119.800 0.118 0.000 2.398 129 Q HA 0.370 4.713 4.340 0.005 0.000 0.251 129 Q C -0.977 175.083 176.000 0.100 0.000 0.999 129 Q CA -0.569 55.289 55.803 0.092 0.000 0.874 129 Q CB 2.108 30.857 28.738 0.019 0.000 1.215 129 Q HN 0.441 nan 8.270 nan 0.000 0.470 130 V N 5.503 125.543 119.914 0.211 0.000 2.368 130 V HA 0.255 4.377 4.120 0.005 0.000 0.266 130 V C 0.146 176.284 176.094 0.074 0.000 1.045 130 V CA -0.275 62.129 62.300 0.174 0.000 0.899 130 V CB 0.326 32.363 31.823 0.356 0.000 1.006 130 V HN 0.632 nan 8.190 nan 0.000 0.470 131 L N 7.876 129.049 121.223 -0.083 0.000 2.360 131 L HA 0.564 4.906 4.340 0.005 0.000 0.271 131 L C -2.008 174.881 176.870 0.031 0.000 1.057 131 L CA -1.852 52.931 54.840 -0.095 0.000 0.803 131 L CB 1.968 43.845 42.059 -0.303 0.000 1.207 131 L HN 0.396 nan 8.230 nan 0.000 0.445 132 P HA 0.324 nan 4.420 nan 0.000 0.276 132 P C 0.049 177.484 177.300 0.225 0.000 1.261 132 P CA 0.204 63.387 63.100 0.140 0.000 0.800 132 P CB 1.134 32.893 31.700 0.099 0.000 1.066 133 G N 0.650 109.557 108.800 0.178 0.000 2.681 133 G HA2 -0.159 3.804 3.960 0.005 0.000 0.220 133 G HA3 -0.159 3.804 3.960 0.005 0.000 0.220 133 G C -0.947 174.031 174.900 0.130 0.000 1.353 133 G CA -0.638 44.549 45.100 0.146 0.000 0.872 133 G HN 0.696 nan 8.290 nan 0.000 0.557 134 N N -0.082 118.612 118.700 -0.011 0.000 2.430 134 N HA 0.520 5.262 4.740 0.005 0.000 0.298 134 N C 0.447 175.678 175.510 -0.466 0.000 1.130 134 N CA -0.713 52.264 53.050 -0.123 0.000 0.894 134 N CB 1.688 40.167 38.487 -0.013 0.000 1.209 134 N HN 0.796 nan 8.380 nan 0.000 0.503 135 R N 0.585 120.780 120.500 -0.508 0.000 2.570 135 R HA 0.253 4.596 4.340 0.005 0.000 0.277 135 R C 0.146 176.350 176.300 -0.160 0.000 1.039 135 R CA -0.270 55.550 56.100 -0.467 0.000 1.065 135 R CB 0.252 30.527 30.300 -0.043 0.000 0.964 135 R HN 0.684 nan 8.270 nan 0.000 0.428 136 A N 4.016 126.775 122.820 -0.101 0.000 2.507 136 A HA 0.029 4.352 4.320 0.005 0.000 0.235 136 A C -0.154 177.418 177.584 -0.021 0.000 1.070 136 A CA -0.140 51.877 52.037 -0.034 0.000 0.768 136 A CB 0.171 19.174 19.000 0.005 0.000 1.011 136 A HN 0.777 nan 8.150 nan 0.000 0.502 137 E N 0.985 121.167 120.200 -0.030 0.000 2.418 137 E HA 0.076 4.429 4.350 0.005 0.000 0.261 137 E C 0.012 176.601 176.600 -0.018 0.000 1.070 137 E CA 0.244 56.621 56.400 -0.038 0.000 0.931 137 E CB 0.257 29.932 29.700 -0.041 0.000 0.954 137 E HN 0.611 nan 8.360 nan 0.000 0.439 138 M N 2.137 121.724 119.600 -0.022 0.000 2.249 138 M HA 0.039 4.522 4.480 0.005 0.000 0.340 138 M C 0.482 176.777 176.300 -0.009 0.000 1.166 138 M CA 0.911 56.205 55.300 -0.010 0.000 1.115 138 M CB 0.135 32.727 32.600 -0.013 0.000 1.606 138 M HN 0.266 nan 8.290 nan 0.000 0.448 139 K N 0.863 121.263 120.400 -0.000 0.000 2.508 139 K HA 0.846 5.169 4.320 0.005 0.000 0.260 139 K C -1.209 175.395 176.600 0.007 0.000 0.949 139 K CA -0.909 55.380 56.287 0.003 0.000 0.834 139 K CB 2.141 34.645 32.500 0.006 0.000 1.365 139 K HN 0.776 nan 8.250 nan 0.000 0.437 140 S N -0.893 114.812 115.700 0.009 0.000 2.636 140 S HA 0.197 4.670 4.470 0.005 0.000 0.268 140 S C 0.059 174.668 174.600 0.015 0.000 1.159 140 S CA -0.277 57.931 58.200 0.014 0.000 0.815 140 S CB 0.890 64.100 63.200 0.017 0.000 1.130 140 S HN 0.823 nan 8.310 nan 0.000 0.471 141 S N -0.397 115.314 115.700 0.019 0.000 2.631 141 S HA 0.401 4.874 4.470 0.005 0.000 0.217 141 S C 0.841 175.454 174.600 0.022 0.000 0.958 141 S CA 0.022 58.233 58.200 0.018 0.000 0.920 141 S CB -0.902 62.308 63.200 0.018 0.000 0.776 141 S HN 1.306 nan 8.310 nan 0.000 0.517 142 G N 0.449 109.265 108.800 0.027 0.000 2.461 142 G HA2 0.667 4.630 3.960 0.005 0.000 0.329 142 G HA3 0.667 4.630 3.960 0.005 0.000 0.329 142 G C -0.202 174.708 174.900 0.015 0.000 1.170 142 G CA -0.620 44.501 45.100 0.034 0.000 0.935 142 G HN 0.553 nan 8.290 nan 0.000 0.492 143 A N 0.311 123.135 122.820 0.008 0.000 2.407 143 A HA 0.435 4.758 4.320 0.005 0.000 0.248 143 A C 0.241 177.801 177.584 -0.039 0.000 1.082 143 A CA -0.208 51.821 52.037 -0.013 0.000 0.785 143 A CB 0.391 19.380 19.000 -0.019 0.000 1.020 143 A HN 0.686 nan 8.150 nan 0.000 0.489 144 D N 0.854 121.237 120.400 -0.028 0.000 2.358 144 D HA 0.240 4.882 4.640 0.005 0.000 0.258 144 D C 0.425 176.682 176.300 -0.071 0.000 1.223 144 D CA -0.087 53.894 54.000 -0.032 0.000 0.886 144 D CB 0.165 40.977 40.800 0.021 0.000 1.120 144 D HN 0.340 nan 8.370 nan 0.000 0.482 145 I N 0.721 121.193 120.570 -0.162 0.000 3.974 145 I HA 0.218 4.391 4.170 0.005 0.000 0.334 145 I C 0.472 176.483 176.117 -0.177 0.000 1.437 145 I CA -0.671 60.487 61.300 -0.236 0.000 1.113 145 I CB -0.564 37.119 38.000 -0.529 0.000 1.063 145 I HN 0.234 nan 8.210 nan 0.000 0.400 146 T N -0.664 113.849 114.554 -0.069 0.000 2.884 146 T HA 0.449 4.801 4.350 0.005 0.000 0.298 146 T C 0.197 174.866 174.700 -0.051 0.000 0.998 146 T CA -0.520 61.571 62.100 -0.015 0.000 1.124 146 T CB 1.220 70.162 68.868 0.124 0.000 0.931 146 T HN 0.341 nan 8.240 nan 0.000 0.531 147 R N 2.320 122.774 120.500 -0.078 0.000 2.347 147 R HA 0.163 4.506 4.340 0.005 0.000 0.304 147 R C -0.035 176.166 176.300 -0.166 0.000 1.072 147 R CA -0.343 55.691 56.100 -0.110 0.000 0.980 147 R CB 0.200 30.411 30.300 -0.148 0.000 0.986 147 R HN 0.748 nan 8.270 nan 0.000 0.448 148 D N 5.772 125.997 120.400 -0.291 0.000 2.383 148 D HA 0.031 4.674 4.640 0.005 0.000 0.252 148 D C -1.528 174.771 176.300 -0.002 0.000 1.166 148 D CA -1.988 51.811 54.000 -0.334 0.000 0.879 148 D CB 1.430 41.981 40.800 -0.415 0.000 1.164 148 D HN 0.371 nan 8.370 nan 0.000 0.462 149 P HA -0.077 nan 4.420 nan 0.000 0.222 149 P C 0.694 178.234 177.300 0.400 0.000 1.147 149 P CA 0.634 63.886 63.100 0.254 0.000 0.790 149 P CB 0.180 32.005 31.700 0.209 0.000 0.780 150 A N -0.330 122.686 122.820 0.327 0.000 2.238 150 A HA -0.022 4.301 4.320 0.005 0.000 0.208 150 A C 1.076 178.712 177.584 0.086 0.000 1.177 150 A CA 0.313 52.463 52.037 0.188 0.000 0.804 150 A CB -1.001 18.115 19.000 0.193 0.000 0.823 150 A HN 0.022 nan 8.150 nan 0.000 0.482 151 D N 1.191 121.661 120.400 0.116 0.000 2.517 151 D HA 0.403 5.046 4.640 0.005 0.000 0.220 151 D C -0.271 176.098 176.300 0.115 0.000 1.158 151 D CA 0.095 54.151 54.000 0.094 0.000 0.992 151 D CB -0.584 40.267 40.800 0.086 0.000 1.058 151 D HN 0.465 nan 8.370 nan 0.000 0.516 152 L N 0.179 121.386 121.223 -0.027 0.000 2.518 152 L HA 0.767 5.110 4.340 0.005 0.000 0.257 152 L C -2.738 174.030 176.870 -0.169 0.000 0.980 152 L CA -1.961 52.768 54.840 -0.185 0.000 0.837 152 L CB 1.249 42.906 42.059 -0.671 0.000 1.410 152 L HN -0.171 nan 8.230 nan 0.000 0.410 153 P HA 0.332 nan 4.420 nan 0.000 0.269 153 P C 0.034 177.253 177.300 -0.136 0.000 1.209 153 P CA 0.033 63.085 63.100 -0.080 0.000 0.776 153 P CB 0.859 32.556 31.700 -0.005 0.000 0.876 154 G N 2.118 110.865 108.800 -0.088 0.000 2.588 154 G HA2 0.420 4.383 3.960 0.005 0.000 0.281 154 G HA3 0.420 4.383 3.960 0.005 0.000 0.281 154 G C -2.533 172.340 174.900 -0.045 0.000 1.236 154 G CA -1.406 43.647 45.100 -0.080 0.000 0.969 154 G HN 0.330 nan 8.290 nan 0.000 0.504 155 P HA 0.008 nan 4.420 nan 0.000 0.263 155 P C 0.258 177.551 177.300 -0.012 0.000 1.175 155 P CA 0.302 63.399 63.100 -0.005 0.000 0.761 155 P CB 0.367 32.064 31.700 -0.004 0.000 0.794 156 I N 1.945 122.511 120.570 -0.006 0.000 2.752 156 I HA 0.025 4.198 4.170 0.005 0.000 0.287 156 I C 1.652 177.761 176.117 -0.013 0.000 1.188 156 I CA 0.250 61.542 61.300 -0.013 0.000 1.427 156 I CB 0.087 38.079 38.000 -0.013 0.000 1.365 156 I HN 0.420 nan 8.210 nan 0.000 0.585 157 G N 6.449 115.239 108.800 -0.017 0.000 2.653 157 G HA2 0.240 4.203 3.960 0.005 0.000 0.265 157 G HA3 0.240 4.203 3.960 0.005 0.000 0.265 157 G C -2.233 172.658 174.900 -0.015 0.000 1.237 157 G CA -0.762 44.329 45.100 -0.016 0.000 0.946 157 G HN 0.534 nan 8.290 nan 0.000 0.522 158 P HA 0.232 nan 4.420 nan 0.000 0.260 158 P C -0.410 176.882 177.300 -0.014 0.000 1.651 158 P CA 0.167 63.259 63.100 -0.012 0.000 1.139 158 P CB 0.311 32.005 31.700 -0.010 0.000 1.756 159 R N 1.940 122.430 120.500 -0.016 0.000 2.750 159 R HA 0.320 4.663 4.340 0.005 0.000 0.281 159 R C 0.131 176.419 176.300 -0.020 0.000 0.972 159 R CA -0.714 55.374 56.100 -0.021 0.000 0.912 159 R CB 1.679 31.964 30.300 -0.025 0.000 1.187 159 R HN 0.292 nan 8.270 nan 0.000 0.464 160 Q N 0.588 120.375 119.800 -0.022 0.000 2.222 160 Q HA 0.360 4.703 4.340 0.005 0.000 0.211 160 Q C -0.334 175.647 176.000 -0.031 0.000 1.013 160 Q CA -0.367 55.422 55.803 -0.023 0.000 0.993 160 Q CB 0.800 29.525 28.738 -0.022 0.000 1.151 160 Q HN 0.720 nan 8.270 nan 0.000 0.544 161 A N 1.022 123.822 122.820 -0.033 0.000 2.511 161 A HA 0.295 4.618 4.320 0.005 0.000 0.242 161 A C 0.033 177.586 177.584 -0.052 0.000 1.069 161 A CA 0.248 52.258 52.037 -0.044 0.000 0.763 161 A CB -0.137 18.837 19.000 -0.043 0.000 1.001 161 A HN 0.627 nan 8.150 nan 0.000 0.498 162 K N 0.299 120.659 120.400 -0.066 0.000 2.430 162 K HA 0.678 5.000 4.320 0.005 0.000 0.268 162 K C -0.930 175.612 176.600 -0.097 0.000 1.043 162 K CA -0.805 55.439 56.287 -0.072 0.000 0.899 162 K CB 0.894 33.356 32.500 -0.063 0.000 1.472 162 K HN 0.280 nan 8.250 nan 0.000 0.451 163 T N 1.298 115.794 114.554 -0.096 0.000 2.761 163 T HA 0.306 4.659 4.350 0.005 0.000 0.296 163 T C -0.564 174.065 174.700 -0.120 0.000 0.934 163 T CA -0.575 61.453 62.100 -0.120 0.000 1.091 163 T CB 0.606 69.413 68.868 -0.103 0.000 0.896 163 T HN 0.303 nan 8.240 nan 0.000 0.515 164 V N 4.800 124.619 119.914 -0.158 0.000 2.417 164 V HA 0.459 4.582 4.120 0.005 0.000 0.291 164 V C 0.409 176.411 176.094 -0.153 0.000 1.024 164 V CA -0.972 61.239 62.300 -0.148 0.000 0.861 164 V CB 1.607 33.329 31.823 -0.167 0.000 0.985 164 V HN 0.697 nan 8.190 nan 0.000 0.436 165 R N 4.656 125.092 120.500 -0.107 0.000 2.297 165 R HA 0.664 5.007 4.340 0.005 0.000 0.308 165 R C -1.322 174.929 176.300 -0.081 0.000 1.029 165 R CA -0.401 55.654 56.100 -0.076 0.000 0.929 165 R CB 0.882 31.136 30.300 -0.077 0.000 1.046 165 R HN 0.687 nan 8.270 nan 0.000 0.461 166 I N 3.253 123.789 120.570 -0.056 0.000 2.498 166 I HA 0.241 4.413 4.170 0.005 0.000 0.290 166 I C -1.018 175.114 176.117 0.024 0.000 1.032 166 I CA -0.790 60.480 61.300 -0.051 0.000 1.073 166 I CB 2.414 40.345 38.000 -0.115 0.000 1.251 166 I HN 0.559 nan 8.210 nan 0.000 0.426 167 D N 6.788 127.199 120.400 0.019 0.000 2.391 167 D HA 0.629 5.272 4.640 0.005 0.000 0.245 167 D C -0.913 175.436 176.300 0.082 0.000 1.069 167 D CA -0.252 53.785 54.000 0.062 0.000 0.831 167 D CB 1.919 42.732 40.800 0.022 0.000 1.204 167 D HN 0.211 nan 8.370 nan 0.000 0.503 168 L N 1.716 123.015 121.223 0.127 0.000 2.342 168 L HA 0.564 4.906 4.340 0.005 0.000 0.271 168 L C -0.252 176.745 176.870 0.211 0.000 1.008 168 L CA -0.798 54.148 54.840 0.177 0.000 0.818 168 L CB 2.075 44.240 42.059 0.178 0.000 1.296 168 L HN 0.364 nan 8.230 nan 0.000 0.427 169 E N 1.114 121.455 120.200 0.236 0.000 2.256 169 E HA 0.348 4.701 4.350 0.005 0.000 0.268 169 E C -1.222 175.484 176.600 0.177 0.000 0.877 169 E CA -0.585 55.932 56.400 0.195 0.000 0.757 169 E CB 2.100 31.893 29.700 0.155 0.000 1.183 169 E HN 0.621 nan 8.360 nan 0.000 0.418 170 T N 0.691 115.307 114.554 0.103 0.000 2.733 170 T HA 0.480 4.833 4.350 0.005 0.000 0.294 170 T C -0.197 174.440 174.700 -0.104 0.000 0.956 170 T CA -0.733 61.302 62.100 -0.109 0.000 0.987 170 T CB 1.001 69.734 68.868 -0.224 0.000 0.920 170 T HN 0.228 nan 8.240 nan 0.000 0.470 171 V N 1.766 121.585 119.914 -0.158 0.000 2.709 171 V HA 0.624 4.746 4.120 0.005 0.000 0.308 171 V C -0.962 175.072 176.094 -0.100 0.000 1.062 171 V CA -0.878 61.357 62.300 -0.108 0.000 0.901 171 V CB 1.958 33.728 31.823 -0.089 0.000 1.003 171 V HN 0.973 nan 8.190 nan 0.000 0.425 172 E N 4.080 124.238 120.200 -0.070 0.000 2.156 172 E HA 0.677 5.030 4.350 0.005 0.000 0.279 172 E C -1.114 175.514 176.600 0.046 0.000 0.965 172 E CA -0.471 55.956 56.400 0.044 0.000 0.789 172 E CB 2.270 31.953 29.700 -0.030 0.000 1.098 172 E HN 0.704 nan 8.360 nan 0.000 0.397 173 V N 3.189 123.172 119.914 0.116 0.000 2.969 173 V HA 0.225 4.348 4.120 0.005 0.000 0.304 173 V C -1.287 174.879 176.094 0.120 0.000 1.192 173 V CA -0.918 61.423 62.300 0.068 0.000 0.962 173 V CB 2.044 33.879 31.823 0.020 0.000 1.045 173 V HN 0.644 nan 8.190 nan 0.000 0.428 174 K N 4.353 124.800 120.400 0.077 0.000 2.378 174 K HA 0.587 4.909 4.320 0.005 0.000 0.288 174 K C 0.009 176.683 176.600 0.122 0.000 1.057 174 K CA 0.490 56.833 56.287 0.094 0.000 0.971 174 K CB 0.486 33.015 32.500 0.048 0.000 0.975 174 K HN 0.977 nan 8.250 nan 0.000 0.475 175 G N 2.837 111.788 108.800 0.251 0.000 2.498 175 G HA2 0.163 4.126 3.960 0.005 0.000 0.312 175 G HA3 0.163 4.126 3.960 0.005 0.000 0.312 175 G C -1.418 173.601 174.900 0.199 0.000 1.230 175 G CA -0.671 44.519 45.100 0.150 0.000 0.968 175 G HN 0.688 nan 8.290 nan 0.000 0.481 176 Q N 0.383 120.218 119.800 0.058 0.000 2.293 176 Q HA 0.228 4.571 4.340 0.005 0.000 0.263 176 Q C 0.488 176.549 176.000 0.101 0.000 1.002 176 Q CA -0.504 55.339 55.803 0.066 0.000 0.910 176 Q CB 1.048 29.793 28.738 0.012 0.000 1.185 176 Q HN 0.447 nan 8.270 nan 0.000 0.401 177 L N 4.000 125.293 121.223 0.115 0.000 2.357 177 L HA 0.401 4.743 4.340 0.005 0.000 0.211 177 L C -0.421 176.438 176.870 -0.017 0.000 1.075 177 L CA 1.360 56.226 54.840 0.042 0.000 0.830 177 L CB 0.565 42.525 42.059 -0.165 0.000 0.996 177 L HN 0.728 nan 8.230 nan 0.000 0.467 178 D N -1.945 118.450 120.400 -0.009 0.000 2.692 178 D HA 0.136 4.779 4.640 0.005 0.000 0.290 178 D C -1.549 174.749 176.300 -0.003 0.000 1.281 178 D CA -0.563 53.442 54.000 0.009 0.000 0.804 178 D CB 1.341 42.149 40.800 0.014 0.000 1.331 178 D HN -0.070 nan 8.370 nan 0.000 0.432 179 D N 0.581 120.976 120.400 -0.008 0.000 2.581 179 D HA 0.035 4.678 4.640 0.005 0.000 0.238 179 D C 0.652 176.946 176.300 -0.010 0.000 1.145 179 D CA 1.042 55.037 54.000 -0.009 0.000 0.866 179 D CB 0.066 40.859 40.800 -0.012 0.000 1.151 179 D HN 0.499 nan 8.370 nan 0.000 0.500 180 N N 1.763 120.463 118.700 0.001 0.000 2.708 180 N HA -0.235 4.508 4.740 0.005 0.000 0.251 180 N C -1.251 174.261 175.510 0.004 0.000 1.123 180 N CA 1.520 54.573 53.050 0.005 0.000 0.739 180 N CB -1.156 37.335 38.487 0.007 0.000 1.113 180 N HN 0.484 nan 8.380 nan 0.000 0.561 181 T N -1.541 113.014 114.554 0.002 0.000 2.928 181 T HA 0.659 5.011 4.350 0.005 0.000 0.296 181 T C -0.190 174.519 174.700 0.015 0.000 1.000 181 T CA 0.291 62.391 62.100 -0.001 0.000 0.989 181 T CB 1.460 70.316 68.868 -0.020 0.000 1.005 181 T HN 0.357 nan 8.240 nan 0.000 0.442 182 T N 1.868 116.445 114.554 0.037 0.000 2.907 182 T HA 0.788 5.141 4.350 0.005 0.000 0.290 182 T C -1.398 173.380 174.700 0.130 0.000 1.066 182 T CA -0.853 61.300 62.100 0.088 0.000 1.012 182 T CB 1.851 70.761 68.868 0.071 0.000 1.184 182 T HN 0.815 nan 8.240 nan 0.000 0.522 183 Y N -0.611 119.679 120.300 -0.016 0.000 2.558 183 Y HA 0.444 4.996 4.550 0.005 0.000 0.333 183 Y C -0.847 175.001 175.900 -0.086 0.000 1.125 183 Y CA -0.664 57.341 58.100 -0.159 0.000 1.039 183 Y CB 1.890 40.090 38.460 -0.433 0.000 1.331 183 Y HN 0.875 nan 8.280 nan 0.000 0.456 184 T N 5.786 119.957 114.554 -0.638 0.000 2.776 184 T HA 0.227 4.580 4.350 0.005 0.000 0.292 184 T C -0.868 173.597 174.700 -0.393 0.000 0.921 184 T CA 0.273 62.161 62.100 -0.353 0.000 1.038 184 T CB -0.895 67.811 68.868 -0.271 0.000 0.910 184 T HN 0.323 nan 8.240 nan 0.000 0.536 185 Y N 1.666 121.943 120.300 -0.039 0.000 2.301 185 Y HA 0.386 4.939 4.550 0.005 0.000 0.325 185 Y C 0.063 176.062 175.900 0.164 0.000 1.203 185 Y CA -0.795 57.325 58.100 0.035 0.000 1.255 185 Y CB 0.851 39.351 38.460 0.067 0.000 1.232 185 Y HN 0.521 nan 8.280 nan 0.000 0.501 186 W N 1.842 123.172 121.300 0.051 0.000 2.532 186 W HA 0.536 5.199 4.660 0.004 0.000 0.321 186 W C -0.479 175.935 176.519 -0.175 0.000 1.037 186 W CA -1.497 55.781 57.345 -0.111 0.000 1.220 186 W CB 1.315 30.691 29.460 -0.141 0.000 1.361 186 W HN 0.461 nan 8.180 nan 0.000 0.468 187 T N -0.783 113.730 114.554 -0.069 0.000 2.883 187 T HA 0.703 5.055 4.350 0.005 0.000 0.296 187 T C -1.158 173.368 174.700 -0.290 0.000 1.117 187 T CA -0.719 61.299 62.100 -0.136 0.000 1.006 187 T CB 1.564 70.415 68.868 -0.028 0.000 1.191 187 T HN -0.024 nan 8.240 nan 0.000 0.508 188 F N 2.034 122.003 119.950 0.032 0.000 2.390 188 F HA 0.417 4.946 4.527 0.004 0.000 0.361 188 F C 1.011 176.851 175.800 0.067 0.000 1.124 188 F CA -0.408 57.639 58.000 0.077 0.000 1.149 188 F CB 0.067 39.174 39.000 0.179 0.000 1.160 188 F HN 0.811 nan 8.300 nan 0.000 0.501 189 N N 1.715 120.537 118.700 0.204 0.000 2.776 189 N HA -0.182 4.560 4.740 0.005 0.000 0.250 189 N C 0.922 176.483 175.510 0.085 0.000 1.112 189 N CA 1.046 54.183 53.050 0.145 0.000 0.733 189 N CB -1.263 37.328 38.487 0.172 0.000 1.097 189 N HN 1.097 nan 8.380 nan 0.000 0.558 190 G N -2.046 106.781 108.800 0.045 0.000 2.179 190 G HA2 -0.349 3.613 3.960 0.005 0.000 0.260 190 G HA3 -0.349 3.613 3.960 0.005 0.000 0.260 190 G C -0.059 174.828 174.900 -0.022 0.000 0.977 190 G CA 0.915 46.016 45.100 0.001 0.000 0.641 190 G HN 0.439 nan 8.290 nan 0.000 0.533 191 K N -0.742 119.657 120.400 -0.002 0.000 2.480 191 K HA 0.751 5.074 4.320 0.005 0.000 0.258 191 K C -0.991 175.573 176.600 -0.060 0.000 0.990 191 K CA -0.806 55.453 56.287 -0.045 0.000 0.857 191 K CB 2.878 35.371 32.500 -0.013 0.000 1.384 191 K HN 0.228 nan 8.250 nan 0.000 0.446 192 V N 2.977 122.818 119.914 -0.122 0.000 2.525 192 V HA 0.294 4.417 4.120 0.005 0.000 0.299 192 V C -2.219 173.784 176.094 -0.152 0.000 1.034 192 V CA -1.878 60.312 62.300 -0.183 0.000 0.863 192 V CB 1.854 33.559 31.823 -0.198 0.000 0.999 192 V HN 0.649 nan 8.190 nan 0.000 0.423 193 P HA 0.145 nan 4.420 nan 0.000 0.271 193 P C 0.465 177.761 177.300 -0.007 0.000 1.244 193 P CA 0.212 63.203 63.100 -0.182 0.000 0.793 193 P CB 0.810 32.413 31.700 -0.160 0.000 0.984 194 G N 0.824 109.692 108.800 0.113 0.000 2.647 194 G HA2 0.192 4.155 3.960 0.005 0.000 0.271 194 G HA3 0.192 4.155 3.960 0.005 0.000 0.271 194 G C -2.381 172.761 174.900 0.403 0.000 1.300 194 G CA -0.882 44.400 45.100 0.303 0.000 0.997 194 G HN 0.371 nan 8.290 nan 0.000 0.533 195 P HA 0.059 nan 4.420 nan 0.000 0.265 195 P C -0.531 176.976 177.300 0.345 0.000 1.193 195 P CA 0.039 63.346 63.100 0.344 0.000 0.765 195 P CB 0.349 32.178 31.700 0.215 0.000 0.823 196 F N 4.646 124.617 119.950 0.034 0.000 2.471 196 F HA 0.218 4.748 4.527 0.006 0.000 0.365 196 F C -0.277 175.425 175.800 -0.163 0.000 1.095 196 F CA -0.138 57.657 58.000 -0.342 0.000 1.174 196 F CB 0.017 38.501 39.000 -0.859 0.000 1.105 196 F HN 0.089 nan 8.300 nan 0.000 0.535 197 L N 6.996 128.021 121.223 -0.331 0.000 2.307 197 L HA 0.556 4.898 4.340 0.005 0.000 0.282 197 L C -0.210 176.473 176.870 -0.312 0.000 1.051 197 L CA -0.773 53.936 54.840 -0.220 0.000 0.804 197 L CB 1.549 43.486 42.059 -0.203 0.000 1.197 197 L HN 0.565 nan 8.230 nan 0.000 0.431 198 R N 2.698 123.131 120.500 -0.112 0.000 2.500 198 R HA 0.646 4.989 4.340 0.005 0.000 0.299 198 R C -1.239 175.021 176.300 -0.067 0.000 1.038 198 R CA -0.443 55.625 56.100 -0.054 0.000 0.903 198 R CB 1.745 32.103 30.300 0.097 0.000 1.177 198 R HN 0.568 nan 8.270 nan 0.000 0.455 199 V N 0.214 120.082 119.914 -0.077 0.000 3.155 199 V HA 0.712 4.835 4.120 0.005 0.000 0.313 199 V C -0.875 175.193 176.094 -0.043 0.000 1.162 199 V CA -1.212 61.040 62.300 -0.080 0.000 1.048 199 V CB 2.015 33.760 31.823 -0.130 0.000 1.092 199 V HN 0.729 nan 8.190 nan 0.000 0.447 200 R N 0.571 121.045 120.500 -0.044 0.000 2.589 200 R HA 0.726 5.069 4.340 0.005 0.000 0.293 200 R C -0.751 175.539 176.300 -0.017 0.000 0.963 200 R CA -0.621 55.467 56.100 -0.020 0.000 0.905 200 R CB 2.004 32.288 30.300 -0.026 0.000 1.144 200 R HN 0.941 nan 8.270 nan 0.000 0.459 201 V N 2.065 121.984 119.914 0.008 0.000 2.814 201 V HA 0.171 4.293 4.120 0.005 0.000 0.307 201 V C 1.352 177.440 176.094 -0.011 0.000 1.089 201 V CA 0.834 63.142 62.300 0.013 0.000 1.212 201 V CB 0.437 32.277 31.823 0.028 0.000 0.912 201 V HN 1.133 nan 8.190 nan 0.000 0.497 202 G N 2.028 110.816 108.800 -0.020 0.000 2.241 202 G HA2 -0.207 3.756 3.960 0.005 0.000 0.244 202 G HA3 -0.207 3.756 3.960 0.005 0.000 0.244 202 G C -0.047 174.816 174.900 -0.061 0.000 0.998 202 G CA 0.175 45.255 45.100 -0.033 0.000 0.621 202 G HN 0.811 nan 8.290 nan 0.000 0.519 203 D N 1.210 121.562 120.400 -0.080 0.000 2.382 203 D HA 0.490 5.132 4.640 0.005 0.000 0.240 203 D C 0.486 176.684 176.300 -0.170 0.000 1.146 203 D CA 0.822 54.749 54.000 -0.121 0.000 0.897 203 D CB 0.863 41.579 40.800 -0.140 0.000 1.197 203 D HN 0.100 nan 8.370 nan 0.000 0.432 204 T N 0.959 115.394 114.554 -0.198 0.000 2.771 204 T HA 0.390 4.743 4.350 0.005 0.000 0.281 204 T C -0.178 174.295 174.700 -0.377 0.000 0.982 204 T CA -0.617 61.320 62.100 -0.272 0.000 0.978 204 T CB 1.161 69.911 68.868 -0.197 0.000 0.930 204 T HN -0.045 nan 8.240 nan 0.000 0.447 205 V N 3.713 123.238 119.914 -0.649 0.000 2.394 205 V HA 0.355 4.478 4.120 0.005 0.000 0.282 205 V C 0.334 176.051 176.094 -0.629 0.000 1.031 205 V CA -0.705 61.138 62.300 -0.761 0.000 0.881 205 V CB 1.425 32.439 31.823 -1.349 0.000 0.982 205 V HN 0.847 nan 8.190 nan 0.000 0.451 206 E N 4.437 124.431 120.200 -0.344 0.000 2.035 206 E HA 0.403 4.756 4.350 0.005 0.000 0.271 206 E C -1.158 175.394 176.600 -0.080 0.000 0.953 206 E CA -0.674 55.610 56.400 -0.193 0.000 0.777 206 E CB 1.288 30.944 29.700 -0.073 0.000 1.104 206 E HN 0.606 nan 8.360 nan 0.000 0.408 207 L N 5.676 126.843 121.223 -0.093 0.000 2.275 207 L HA 0.284 4.627 4.340 0.005 0.000 0.288 207 L C -0.984 175.899 176.870 0.021 0.000 1.046 207 L CA -0.324 54.535 54.840 0.031 0.000 0.805 207 L CB 0.834 42.969 42.059 0.126 0.000 1.193 207 L HN 0.560 nan 8.230 nan 0.000 0.426 208 H N 6.605 125.690 119.070 0.025 0.000 2.551 208 H HA 0.326 4.884 4.556 0.005 0.000 0.321 208 H C -1.031 174.342 175.328 0.075 0.000 1.028 208 H CA -0.622 55.451 56.048 0.043 0.000 1.215 208 H CB 1.963 31.738 29.762 0.021 0.000 1.414 208 H HN 0.519 nan 8.280 nan 0.000 0.480 209 L N 4.601 125.926 121.223 0.170 0.000 2.294 209 L HA 0.325 4.668 4.340 0.005 0.000 0.283 209 L C -0.612 176.348 176.870 0.149 0.000 1.015 209 L CA -0.640 54.304 54.840 0.175 0.000 0.831 209 L CB 0.583 42.753 42.059 0.185 0.000 1.217 209 L HN 0.398 nan 8.230 nan 0.000 0.420 210 K N 3.432 123.921 120.400 0.147 0.000 2.183 210 K HA 0.297 4.619 4.320 0.005 0.000 0.274 210 K C -0.723 175.953 176.600 0.126 0.000 1.009 210 K CA -0.738 55.618 56.287 0.115 0.000 0.888 210 K CB 1.204 33.761 32.500 0.096 0.000 1.078 210 K HN 0.391 nan 8.250 nan 0.000 0.459 211 N N 2.243 121.007 118.700 0.106 0.000 2.426 211 N HA 0.031 4.774 4.740 0.005 0.000 0.257 211 N C -0.914 174.658 175.510 0.104 0.000 1.002 211 N CA -0.360 52.765 53.050 0.125 0.000 0.942 211 N CB 0.405 38.964 38.487 0.119 0.000 1.112 211 N HN 0.504 nan 8.380 nan 0.000 0.499 212 H N 1.804 120.899 119.070 0.042 0.000 2.948 212 H HA -0.033 4.526 4.556 0.005 0.000 0.351 212 H C 1.381 176.718 175.328 0.015 0.000 1.079 212 H CA 0.853 56.916 56.048 0.025 0.000 1.407 212 H CB 0.999 30.770 29.762 0.014 0.000 1.373 212 H HN 0.625 nan 8.280 nan 0.000 0.605 213 K N 2.227 122.458 120.400 -0.282 0.000 2.288 213 K HA -0.100 4.223 4.320 0.005 0.000 0.201 213 K C 0.536 177.180 176.600 0.072 0.000 1.048 213 K CA 1.514 57.751 56.287 -0.083 0.000 0.956 213 K CB 0.356 32.768 32.500 -0.147 0.000 0.746 213 K HN 0.519 nan 8.250 nan 0.000 0.461 214 D N 1.380 121.960 120.400 0.301 0.000 2.347 214 D HA -0.000 4.642 4.640 0.005 0.000 0.215 214 D C -0.070 176.284 176.300 0.090 0.000 0.976 214 D CA 0.395 54.510 54.000 0.192 0.000 0.884 214 D CB 0.075 40.990 40.800 0.191 0.000 0.915 214 D HN 0.123 nan 8.370 nan 0.000 0.526 215 S N 0.382 116.139 115.700 0.094 0.000 2.558 215 S HA 0.063 4.536 4.470 0.005 0.000 0.288 215 S C 1.677 176.240 174.600 -0.062 0.000 1.318 215 S CA -0.235 57.969 58.200 0.007 0.000 1.056 215 S CB 0.998 64.236 63.200 0.064 0.000 0.853 215 S HN 0.159 nan 8.310 nan 0.000 0.505 216 L N 1.288 122.430 121.223 -0.136 0.000 2.270 216 L HA 0.082 4.425 4.340 0.005 0.000 0.210 216 L C 0.440 177.178 176.870 -0.220 0.000 1.104 216 L CA 0.722 55.476 54.840 -0.144 0.000 0.804 216 L CB -0.153 41.832 42.059 -0.123 0.000 0.937 216 L HN 0.487 nan 8.230 nan 0.000 0.450 217 M N -0.143 119.224 119.600 -0.388 0.000 2.598 217 M HA 0.278 4.761 4.480 0.005 0.000 0.317 217 M C -0.133 175.829 176.300 -0.562 0.000 1.201 217 M CA -0.819 54.166 55.300 -0.525 0.000 0.971 217 M CB 2.076 34.146 32.600 -0.883 0.000 1.657 217 M HN -0.230 nan 8.290 nan 0.000 0.470 218 V N 2.710 122.381 119.914 -0.406 0.000 2.843 218 V HA 0.241 4.364 4.120 0.005 0.000 0.305 218 V C -0.560 175.185 176.094 -0.581 0.000 1.065 218 V CA 0.294 62.381 62.300 -0.355 0.000 1.116 218 V CB 0.301 32.024 31.823 -0.168 0.000 0.968 218 V HN 0.803 nan 8.190 nan 0.000 0.487 219 H N 3.757 122.802 119.070 -0.042 0.000 2.907 219 H HA 0.837 5.396 4.556 0.005 0.000 0.361 219 H C -0.111 175.222 175.328 0.007 0.000 1.194 219 H CA 0.069 56.099 56.048 -0.029 0.000 1.152 219 H CB 2.091 31.834 29.762 -0.031 0.000 1.867 219 H HN 1.068 nan 8.280 nan 0.000 0.561 220 S N -0.328 115.486 115.700 0.189 0.000 2.724 220 S HA 0.586 5.059 4.470 0.005 0.000 0.278 220 S C -1.362 173.370 174.600 0.220 0.000 1.190 220 S CA -0.735 57.557 58.200 0.153 0.000 0.860 220 S CB 1.833 65.069 63.200 0.059 0.000 1.206 220 S HN 0.464 nan 8.310 nan 0.000 0.507 221 V N 1.004 120.966 119.914 0.079 0.000 2.891 221 V HA 0.677 4.799 4.120 0.005 0.000 0.304 221 V C -2.334 173.580 176.094 -0.301 0.000 1.171 221 V CA -0.290 61.942 62.300 -0.113 0.000 0.943 221 V CB 1.974 33.596 31.823 -0.336 0.000 1.037 221 V HN 1.144 nan 8.190 nan 0.000 0.427 222 D N 5.339 125.464 120.400 -0.458 0.000 2.481 222 D HA 0.438 5.080 4.640 0.005 0.000 0.246 222 D C -1.271 174.690 176.300 -0.566 0.000 1.109 222 D CA -0.173 53.582 54.000 -0.407 0.000 0.845 222 D CB 1.185 41.776 40.800 -0.349 0.000 1.160 222 D HN 0.263 nan 8.370 nan 0.000 0.534 223 F N 2.492 122.297 119.950 -0.242 0.000 2.410 223 F HA 0.307 4.837 4.527 0.004 0.000 0.349 223 F C 1.859 177.592 175.800 -0.112 0.000 1.117 223 F CA -0.619 57.253 58.000 -0.214 0.000 1.104 223 F CB 1.314 40.077 39.000 -0.394 0.000 1.122 223 F HN 0.491 nan 8.300 nan 0.000 0.483 224 H N 1.866 120.939 119.070 0.006 0.000 2.521 224 H HA -0.058 4.501 4.556 0.005 0.000 0.286 224 H C 1.974 177.035 175.328 -0.444 0.000 1.034 224 H CA 0.499 56.519 56.048 -0.046 0.000 1.278 224 H CB 0.361 30.233 29.762 0.185 0.000 1.386 224 H HN 0.929 nan 8.280 nan 0.000 0.567 225 G N 0.180 108.632 108.800 -0.580 0.000 2.813 225 G HA2 0.210 4.173 3.960 0.005 0.000 0.209 225 G HA3 0.210 4.173 3.960 0.005 0.000 0.209 225 G C 0.476 175.075 174.900 -0.501 0.000 1.150 225 G CA 0.317 44.695 45.100 -1.203 0.000 0.785 225 G HN 0.319 nan 8.290 nan 0.000 0.535 226 A N -0.279 122.320 122.820 -0.370 0.000 2.295 226 A HA 0.712 5.035 4.320 0.005 0.000 0.318 226 A C -0.186 177.256 177.584 -0.237 0.000 1.134 226 A CA -0.224 51.559 52.037 -0.424 0.000 0.827 226 A CB 0.981 19.457 19.000 -0.874 0.000 1.136 226 A HN 0.041 nan 8.150 nan 0.000 0.493 227 T N 0.896 115.362 114.554 -0.146 0.000 2.809 227 T HA 0.694 5.046 4.350 0.005 0.000 0.296 227 T C 0.131 174.806 174.700 -0.043 0.000 1.015 227 T CA 0.470 62.526 62.100 -0.073 0.000 0.954 227 T CB 0.927 69.775 68.868 -0.033 0.000 0.950 227 T HN 1.975 nan 8.240 nan 0.000 0.450 228 G N 4.379 113.167 108.800 -0.020 0.000 2.361 228 G HA2 0.216 4.179 3.960 0.005 0.000 0.331 228 G HA3 0.216 4.179 3.960 0.005 0.000 0.331 228 G C -3.195 171.744 174.900 0.064 0.000 1.324 228 G CA -1.283 43.839 45.100 0.036 0.000 0.984 228 G HN 0.468 nan 8.290 nan 0.000 0.586 229 P HA 0.314 nan 4.420 nan 0.000 0.253 229 P C 1.089 178.441 177.300 0.087 0.000 1.159 229 P CA 2.286 65.445 63.100 0.098 0.000 0.779 229 P CB 0.231 31.991 31.700 0.101 0.000 0.745 230 G N 3.545 112.365 108.800 0.035 0.000 2.168 230 G HA2 -0.186 3.777 3.960 0.005 0.000 0.257 230 G HA3 -0.186 3.777 3.960 0.005 0.000 0.257 230 G C 0.873 175.778 174.900 0.007 0.000 0.997 230 G CA 0.443 45.557 45.100 0.023 0.000 0.708 230 G HN 1.015 nan 8.290 nan 0.000 0.520 231 G N -0.964 107.833 108.800 -0.006 0.000 2.321 231 G HA2 0.295 4.257 3.960 0.005 0.000 0.287 231 G HA3 0.295 4.257 3.960 0.005 0.000 0.287 231 G C 1.146 175.997 174.900 -0.082 0.000 1.018 231 G CA 1.464 46.524 45.100 -0.066 0.000 0.855 231 G HN 2.639 nan 8.290 nan 0.000 0.507 232 A N -3.238 119.596 122.820 0.023 0.000 3.648 232 A HA 0.218 4.541 4.320 0.005 0.000 0.216 232 A C 2.360 180.054 177.584 0.184 0.000 1.021 232 A CA 1.491 53.607 52.037 0.133 0.000 1.818 232 A CB -1.764 17.269 19.000 0.055 0.000 0.808 232 A HN 2.270 nan 8.150 nan 0.000 0.745 233 A N 0.066 122.930 122.820 0.073 0.000 1.978 233 A HA 0.273 4.596 4.320 0.005 0.000 0.220 233 A C 2.409 180.011 177.584 0.031 0.000 1.170 233 A CA 2.284 54.344 52.037 0.039 0.000 0.636 233 A CB -0.960 18.045 19.000 0.007 0.000 0.810 233 A HN 2.177 nan 8.150 nan 0.000 0.448 234 A N -1.847 120.978 122.820 0.009 0.000 2.067 234 A HA 0.117 4.440 4.320 0.005 0.000 0.219 234 A C 1.612 179.011 177.584 -0.310 0.000 1.158 234 A CA 1.207 53.136 52.037 -0.180 0.000 0.661 234 A CB -0.556 18.264 19.000 -0.299 0.000 0.801 234 A HN 0.510 nan 8.150 nan 0.000 0.452 235 F N -0.827 119.124 119.950 0.001 0.000 2.704 235 F HA 0.101 4.631 4.527 0.005 0.000 0.304 235 F C 1.795 177.605 175.800 0.016 0.000 1.094 235 F CA 1.061 59.066 58.000 0.009 0.000 1.275 235 F CB 0.575 39.587 39.000 0.020 0.000 1.073 235 F HN 0.217 nan 8.300 nan 0.000 0.586 236 T N -3.432 111.221 114.554 0.166 0.000 3.200 236 T HA 0.145 4.497 4.350 0.005 0.000 0.284 236 T C 0.344 175.093 174.700 0.080 0.000 1.009 236 T CA -0.295 61.883 62.100 0.131 0.000 0.907 236 T CB -0.107 68.848 68.868 0.146 0.000 1.120 236 T HN -0.192 nan 8.240 nan 0.000 0.534 237 Q N 2.679 122.502 119.800 0.037 0.000 2.276 237 Q HA 0.267 4.610 4.340 0.005 0.000 0.267 237 Q C -0.513 175.493 176.000 0.010 0.000 1.135 237 Q CA 0.515 56.321 55.803 0.005 0.000 0.910 237 Q CB 0.324 29.046 28.738 -0.028 0.000 1.271 237 Q HN 0.346 nan 8.270 nan 0.000 0.417 238 T N 2.761 117.327 114.554 0.020 0.000 2.809 238 T HA 0.241 4.594 4.350 0.005 0.000 0.284 238 T C -0.315 174.385 174.700 -0.001 0.000 0.992 238 T CA -0.880 61.237 62.100 0.029 0.000 0.957 238 T CB 1.244 70.155 68.868 0.072 0.000 0.942 238 T HN 0.252 nan 8.240 nan 0.000 0.439 239 D N 3.724 124.116 120.400 -0.012 0.000 2.362 239 D HA 0.244 4.887 4.640 0.005 0.000 0.242 239 D C -2.270 174.019 176.300 -0.017 0.000 1.132 239 D CA -1.768 52.213 54.000 -0.032 0.000 0.907 239 D CB 0.472 41.254 40.800 -0.029 0.000 1.195 239 D HN 0.172 nan 8.370 nan 0.000 0.429 240 P HA 0.063 nan 4.420 nan 0.000 0.262 240 P C 0.904 178.193 177.300 -0.017 0.000 1.182 240 P CA 0.765 63.860 63.100 -0.009 0.000 0.761 240 P CB 0.473 32.159 31.700 -0.023 0.000 0.795 241 G N 1.318 110.102 108.800 -0.026 0.000 2.205 241 G HA2 -0.211 3.751 3.960 0.005 0.000 0.261 241 G HA3 -0.211 3.751 3.960 0.005 0.000 0.261 241 G C 0.236 175.121 174.900 -0.025 0.000 0.980 241 G CA -0.068 45.001 45.100 -0.051 0.000 0.632 241 G HN 0.531 nan 8.290 nan 0.000 0.533 242 E N 0.289 120.487 120.200 -0.003 0.000 2.267 242 E HA 0.650 5.003 4.350 0.005 0.000 0.258 242 E C -0.024 176.594 176.600 0.031 0.000 1.074 242 E CA -0.564 55.841 56.400 0.010 0.000 0.915 242 E CB 1.444 31.149 29.700 0.009 0.000 1.186 242 E HN 0.490 nan 8.360 nan 0.000 0.439 243 E N -0.119 120.103 120.200 0.038 0.000 2.340 243 E HA 0.388 4.741 4.350 0.005 0.000 0.273 243 E C -1.458 175.172 176.600 0.050 0.000 0.891 243 E CA -0.394 56.041 56.400 0.059 0.000 0.757 243 E CB 2.238 31.981 29.700 0.073 0.000 1.231 243 E HN 0.261 nan 8.360 nan 0.000 0.439 244 T N 1.964 116.553 114.554 0.058 0.000 2.886 244 T HA 0.448 4.801 4.350 0.005 0.000 0.292 244 T C -1.626 173.073 174.700 -0.002 0.000 1.012 244 T CA -0.533 61.593 62.100 0.043 0.000 0.982 244 T CB 1.420 70.331 68.868 0.072 0.000 1.018 244 T HN 0.284 nan 8.240 nan 0.000 0.451 245 V N 4.928 124.809 119.914 -0.055 0.000 2.604 245 V HA 0.946 5.069 4.120 0.005 0.000 0.305 245 V C -1.197 174.841 176.094 -0.093 0.000 1.043 245 V CA -0.407 61.786 62.300 -0.178 0.000 0.888 245 V CB 1.663 33.175 31.823 -0.519 0.000 0.995 245 V HN 0.686 nan 8.190 nan 0.000 0.429 246 V N 5.454 125.311 119.914 -0.095 0.000 2.841 246 V HA 0.834 4.957 4.120 0.005 0.000 0.310 246 V C -0.371 175.661 176.094 -0.102 0.000 1.090 246 V CA 0.468 62.718 62.300 -0.083 0.000 0.930 246 V CB 2.555 34.381 31.823 0.005 0.000 1.014 246 V HN 1.298 nan 8.190 nan 0.000 0.425 247 T N 5.593 120.051 114.554 -0.160 0.000 2.829 247 T HA 0.845 5.197 4.350 0.005 0.000 0.280 247 T C -1.089 173.537 174.700 -0.124 0.000 0.999 247 T CA -0.416 61.571 62.100 -0.188 0.000 0.983 247 T CB 1.191 69.941 68.868 -0.198 0.000 0.968 247 T HN 1.208 nan 8.240 nan 0.000 0.446 248 F N 0.600 120.411 119.950 -0.231 0.000 2.619 248 F HA 0.679 5.208 4.527 0.004 0.000 0.308 248 F C -0.900 174.787 175.800 -0.188 0.000 1.097 248 F CA -1.326 56.542 58.000 -0.219 0.000 0.953 248 F CB 1.316 40.178 39.000 -0.230 0.000 1.287 248 F HN 0.457 nan 8.300 nan 0.000 0.446 249 K N 2.209 122.607 120.400 -0.003 0.000 2.249 249 K HA 0.606 4.928 4.320 0.005 0.000 0.280 249 K C -0.346 176.278 176.600 0.040 0.000 1.033 249 K CA -0.472 55.782 56.287 -0.056 0.000 0.946 249 K CB 1.607 34.087 32.500 -0.034 0.000 1.005 249 K HN 0.850 nan 8.250 nan 0.000 0.469 250 A N 4.784 127.578 122.820 -0.044 0.000 2.527 250 A HA 0.169 4.492 4.320 0.005 0.000 0.313 250 A C 0.870 178.458 177.584 0.007 0.000 1.410 250 A CA -0.336 51.704 52.037 0.005 0.000 1.060 250 A CB -0.384 18.594 19.000 -0.037 0.000 1.137 250 A HN 0.815 nan 8.150 nan 0.000 0.542 251 L N 2.201 123.435 121.223 0.018 0.000 2.416 251 L HA 0.275 4.617 4.340 0.005 0.000 0.216 251 L C -0.013 176.885 176.870 0.047 0.000 1.098 251 L CA 0.814 55.666 54.840 0.021 0.000 0.840 251 L CB -0.007 42.060 42.059 0.014 0.000 0.981 251 L HN 0.594 nan 8.230 nan 0.000 0.462 252 I N 0.086 120.704 120.570 0.080 0.000 2.512 252 I HA 0.302 4.475 4.170 0.005 0.000 0.287 252 I C -2.447 173.807 176.117 0.229 0.000 1.069 252 I CA -2.026 59.356 61.300 0.138 0.000 1.056 252 I CB 2.270 40.363 38.000 0.155 0.000 1.229 252 I HN -0.254 nan 8.210 nan 0.000 0.429 253 P HA 0.410 nan 4.420 nan 0.000 0.272 253 P C -0.031 177.352 177.300 0.138 0.000 1.223 253 P CA 0.068 63.264 63.100 0.159 0.000 0.784 253 P CB 0.905 32.660 31.700 0.091 0.000 0.923 254 G N 0.447 109.242 108.800 -0.007 0.000 2.320 254 G HA2 0.351 4.314 3.960 0.005 0.000 0.297 254 G HA3 0.351 4.314 3.960 0.005 0.000 0.297 254 G C -2.139 172.438 174.900 -0.538 0.000 1.344 254 G CA -0.575 44.297 45.100 -0.379 0.000 0.851 254 G HN 0.548 nan 8.290 nan 0.000 0.567 255 I N 0.673 120.926 120.570 -0.529 0.000 2.330 255 I HA 0.749 4.922 4.170 0.005 0.000 0.289 255 I C -1.377 174.527 176.117 -0.355 0.000 1.001 255 I CA -1.415 59.712 61.300 -0.288 0.000 1.193 255 I CB 0.361 38.363 38.000 0.003 0.000 1.345 255 I HN 0.440 nan 8.210 nan 0.000 0.461 256 Y N 5.803 126.124 120.300 0.036 0.000 2.409 256 Y HA 0.540 5.093 4.550 0.005 0.000 0.343 256 Y C 0.013 175.929 175.900 0.028 0.000 0.973 256 Y CA -1.087 57.065 58.100 0.087 0.000 1.064 256 Y CB 1.918 40.453 38.460 0.127 0.000 1.207 256 Y HN 0.451 nan 8.280 nan 0.000 0.452 257 V N 4.946 124.939 119.914 0.132 0.000 2.775 257 V HA 0.393 4.515 4.120 0.005 0.000 0.299 257 V C -1.185 174.779 176.094 -0.217 0.000 1.062 257 V CA -0.305 61.935 62.300 -0.100 0.000 1.063 257 V CB 0.384 32.129 31.823 -0.130 0.000 0.994 257 V HN 0.689 nan 8.190 nan 0.000 0.483 258 Y N 4.139 124.318 120.300 -0.202 0.000 2.570 258 Y HA 0.950 5.503 4.550 0.004 0.000 0.345 258 Y C -0.565 175.221 175.900 -0.189 0.000 1.014 258 Y CA -0.800 57.069 58.100 -0.385 0.000 1.063 258 Y CB 1.416 39.580 38.460 -0.493 0.000 1.272 258 Y HN 1.074 nan 8.280 nan 0.000 0.477 259 H N -0.460 118.612 119.070 0.004 0.000 3.003 259 H HA 0.457 5.015 4.556 0.004 0.000 0.327 259 H C -1.425 174.100 175.328 0.329 0.000 1.353 259 H CA -1.587 54.588 56.048 0.212 0.000 1.142 259 H CB 0.610 30.462 29.762 0.150 0.000 1.864 259 H HN 1.118 nan 8.280 nan 0.000 0.529 260 C N 1.212 120.894 119.300 0.635 0.000 2.676 260 C HA 0.672 5.135 4.460 0.005 0.000 0.416 260 C C 1.231 176.436 174.990 0.357 0.000 1.299 260 C CA 0.602 59.885 59.018 0.442 0.000 2.048 260 C CB -1.131 26.811 27.740 0.336 0.000 2.713 260 C HN 0.922 nan 8.230 nan 0.000 0.624 261 A N 4.500 127.415 122.820 0.158 0.000 2.795 261 A HA 0.416 4.739 4.320 0.005 0.000 0.282 261 A C 0.301 177.875 177.584 -0.016 0.000 0.964 261 A CA -0.136 51.973 52.037 0.119 0.000 1.045 261 A CB -0.080 18.977 19.000 0.094 0.000 1.174 261 A HN 0.854 nan 8.150 nan 0.000 0.493 262 T N 2.931 117.373 114.554 -0.188 0.000 2.799 262 T HA 0.468 4.821 4.350 0.005 0.000 0.286 262 T C -2.832 171.721 174.700 -0.244 0.000 0.973 262 T CA -1.066 60.862 62.100 -0.287 0.000 1.035 262 T CB 1.237 69.815 68.868 -0.483 0.000 0.932 262 T HN 0.139 nan 8.240 nan 0.000 0.469 263 P HA 0.134 nan 4.420 nan 0.000 0.268 263 P C -0.451 176.952 177.300 0.170 0.000 1.204 263 P CA -0.290 62.845 63.100 0.058 0.000 0.768 263 P CB 0.446 32.170 31.700 0.040 0.000 0.842 264 S N 3.017 118.898 115.700 0.302 0.000 2.448 264 S HA 0.096 4.569 4.470 0.005 0.000 0.279 264 S C 1.366 176.158 174.600 0.320 0.000 1.195 264 S CA -0.592 57.758 58.200 0.251 0.000 1.051 264 S CB -0.334 62.995 63.200 0.216 0.000 0.948 264 S HN 0.142 nan 8.310 nan 0.000 0.493 265 V N 7.817 127.841 119.914 0.183 0.000 2.255 265 V HA -0.073 4.050 4.120 0.005 0.000 0.247 265 V C -0.475 175.719 176.094 0.168 0.000 1.051 265 V CA 1.766 64.171 62.300 0.174 0.000 1.018 265 V CB -1.523 30.369 31.823 0.116 0.000 0.641 265 V HN 0.733 nan 8.190 nan 0.000 0.445 266 P HA -0.179 nan 4.420 nan 0.000 0.219 266 P C 1.883 179.215 177.300 0.053 0.000 1.146 266 P CA 2.232 65.350 63.100 0.030 0.000 0.808 266 P CB -0.275 31.402 31.700 -0.040 0.000 0.779 267 T N -1.912 112.703 114.554 0.102 0.000 2.857 267 T HA -0.173 4.180 4.350 0.005 0.000 0.266 267 T C 1.887 176.592 174.700 0.007 0.000 1.048 267 T CA 1.077 63.190 62.100 0.022 0.000 1.139 267 T CB -1.101 67.762 68.868 -0.008 0.000 0.874 267 T HN 0.189 nan 8.240 nan 0.000 0.455 268 H N 0.375 119.570 119.070 0.209 0.000 2.387 268 H HA 0.061 4.619 4.556 0.005 0.000 0.299 268 H C 2.336 177.805 175.328 0.236 0.000 1.090 268 H CA 1.641 57.912 56.048 0.372 0.000 1.332 268 H CB -0.037 29.995 29.762 0.450 0.000 1.386 268 H HN 0.427 nan 8.280 nan 0.000 0.516 269 I N 0.043 120.794 120.570 0.301 0.000 2.202 269 I HA -0.230 3.943 4.170 0.005 0.000 0.242 269 I C 2.843 179.138 176.117 0.297 0.000 1.091 269 I CA 1.322 62.804 61.300 0.303 0.000 1.368 269 I CB -0.320 37.768 38.000 0.147 0.000 1.058 269 I HN 0.169 nan 8.210 nan 0.000 0.410 270 T N 0.795 115.440 114.554 0.151 0.000 2.788 270 T HA -0.154 4.199 4.350 0.005 0.000 0.268 270 T C 1.656 176.400 174.700 0.074 0.000 1.044 270 T CA 1.709 63.892 62.100 0.139 0.000 1.139 270 T CB -0.283 68.672 68.868 0.145 0.000 0.867 270 T HN 0.242 nan 8.240 nan 0.000 0.454 271 N N 0.586 119.257 118.700 -0.049 0.000 2.453 271 N HA 0.067 4.810 4.740 0.005 0.000 0.183 271 N C 1.439 176.972 175.510 0.038 0.000 1.041 271 N CA 1.169 54.126 53.050 -0.155 0.000 0.900 271 N CB -0.040 38.006 38.487 -0.734 0.000 0.961 271 N HN 0.665 nan 8.380 nan 0.000 0.443 272 G N -0.831 108.019 108.800 0.085 0.000 2.370 272 G HA2 -0.145 3.817 3.960 0.005 0.000 0.174 272 G HA3 -0.145 3.817 3.960 0.005 0.000 0.174 272 G C -0.019 174.681 174.900 -0.333 0.000 1.002 272 G CA -0.472 44.559 45.100 -0.115 0.000 0.730 272 G HN 0.148 nan 8.290 nan 0.000 0.497 273 M N 1.814 121.405 119.600 -0.016 0.000 3.396 273 M HA 0.478 4.961 4.480 0.005 0.000 0.255 273 M C -0.309 176.240 176.300 0.416 0.000 1.398 273 M CA -0.231 55.094 55.300 0.040 0.000 1.554 273 M CB -0.607 31.969 32.600 -0.041 0.000 1.070 273 M HN 0.393 nan 8.290 nan 0.000 0.587 274 Y N -1.572 118.903 120.300 0.293 0.000 2.571 274 Y HA 0.965 5.517 4.550 0.004 0.000 0.341 274 Y C -0.255 175.509 175.900 -0.226 0.000 1.076 274 Y CA -1.324 56.811 58.100 0.057 0.000 1.029 274 Y CB 1.184 39.651 38.460 0.012 0.000 1.308 274 Y HN 0.315 nan 8.280 nan 0.000 0.461 275 G N 0.968 109.401 108.800 -0.612 0.000 2.606 275 G HA2 0.608 4.571 3.960 0.005 0.000 0.300 275 G HA3 0.608 4.571 3.960 0.005 0.000 0.300 275 G C -2.385 172.170 174.900 -0.575 0.000 1.360 275 G CA -1.249 43.421 45.100 -0.717 0.000 0.783 275 G HN 0.730 nan 8.290 nan 0.000 0.484 276 L N -0.158 121.002 121.223 -0.105 0.000 2.342 276 L HA 0.736 5.078 4.340 0.005 0.000 0.271 276 L C -1.021 175.711 176.870 -0.231 0.000 1.008 276 L CA -1.015 53.739 54.840 -0.143 0.000 0.818 276 L CB 2.113 44.065 42.059 -0.177 0.000 1.296 276 L HN 0.459 nan 8.230 nan 0.000 0.427 277 L N 3.628 124.772 121.223 -0.132 0.000 2.372 277 L HA 0.544 4.887 4.340 0.005 0.000 0.274 277 L C -1.291 175.448 176.870 -0.217 0.000 0.988 277 L CA -0.368 54.359 54.840 -0.187 0.000 0.833 277 L CB 1.685 43.826 42.059 0.136 0.000 1.236 277 L HN 0.461 nan 8.230 nan 0.000 0.410 278 L N 6.404 127.368 121.223 -0.431 0.000 2.264 278 L HA 0.622 4.964 4.340 0.005 0.000 0.289 278 L C -1.014 175.830 176.870 -0.043 0.000 1.044 278 L CA -0.120 54.596 54.840 -0.206 0.000 0.807 278 L CB 1.560 43.486 42.059 -0.223 0.000 1.192 278 L HN 0.442 nan 8.230 nan 0.000 0.425 279 V N 5.412 125.375 119.914 0.082 0.000 2.318 279 V HA 0.355 4.478 4.120 0.005 0.000 0.271 279 V C 0.287 176.421 176.094 0.067 0.000 1.030 279 V CA -0.691 61.668 62.300 0.098 0.000 0.844 279 V CB 0.688 32.641 31.823 0.216 0.000 1.015 279 V HN 0.759 nan 8.190 nan 0.000 0.460 280 E N 6.404 126.626 120.200 0.037 0.000 2.373 280 E HA 0.260 4.613 4.350 0.005 0.000 0.263 280 E C -2.282 174.342 176.600 0.040 0.000 1.073 280 E CA -1.596 54.826 56.400 0.037 0.000 0.894 280 E CB 0.868 30.586 29.700 0.029 0.000 1.008 280 E HN 0.438 nan 8.360 nan 0.000 0.420 281 P HA -0.028 nan 4.420 nan 0.000 0.272 281 P C 0.320 177.637 177.300 0.028 0.000 1.240 281 P CA 0.051 63.175 63.100 0.041 0.000 0.791 281 P CB 0.692 32.421 31.700 0.048 0.000 0.978 282 E N 1.647 121.861 120.200 0.024 0.000 2.113 282 E HA -0.208 4.144 4.350 0.005 0.000 0.210 282 E C 1.846 178.453 176.600 0.011 0.000 1.040 282 E CA 2.498 58.906 56.400 0.014 0.000 0.847 282 E CB -1.051 28.657 29.700 0.013 0.000 0.755 282 E HN 0.702 nan 8.360 nan 0.000 0.459 283 G N -1.594 107.214 108.800 0.015 0.000 3.371 283 G HA2 0.442 4.404 3.960 0.005 0.000 0.248 283 G HA3 0.442 4.404 3.960 0.005 0.000 0.248 283 G C 0.310 175.218 174.900 0.013 0.000 1.161 283 G CA 0.194 45.300 45.100 0.011 0.000 0.796 283 G HN 0.586 nan 8.290 nan 0.000 0.539 284 G N -0.396 108.414 108.800 0.017 0.000 2.781 284 G HA2 -0.170 3.793 3.960 0.005 0.000 0.683 284 G HA3 -0.170 3.793 3.960 0.005 0.000 0.683 284 G C -0.075 174.840 174.900 0.025 0.000 1.390 284 G CA -0.651 44.461 45.100 0.021 0.000 0.850 284 G HN 0.515 nan 8.290 nan 0.000 0.557 285 L N 1.152 122.390 121.223 0.026 0.000 2.464 285 L HA 0.341 4.683 4.340 0.005 0.000 0.264 285 L C -1.236 175.636 176.870 0.005 0.000 1.199 285 L CA -1.494 53.352 54.840 0.010 0.000 0.818 285 L CB -0.002 42.047 42.059 -0.018 0.000 1.102 285 L HN 0.441 nan 8.230 nan 0.000 0.473 286 P HA -0.058 nan 4.420 nan 0.000 0.264 286 P C -0.763 176.524 177.300 -0.022 0.000 1.179 286 P CA 0.033 63.128 63.100 -0.008 0.000 0.763 286 P CB 0.350 32.039 31.700 -0.018 0.000 0.806 287 Q N 1.382 121.170 119.800 -0.020 0.000 2.373 287 Q HA 0.404 4.746 4.340 0.005 0.000 0.255 287 Q C -1.055 174.922 176.000 -0.038 0.000 0.980 287 Q CA -0.198 55.589 55.803 -0.027 0.000 0.882 287 Q CB 0.566 29.292 28.738 -0.020 0.000 1.249 287 Q HN 0.240 nan 8.270 nan 0.000 0.438 288 V N 2.861 122.741 119.914 -0.055 0.000 3.147 288 V HA 0.103 4.226 4.120 0.005 0.000 0.306 288 V C -0.392 175.653 176.094 -0.081 0.000 1.209 288 V CA -0.611 61.644 62.300 -0.076 0.000 1.023 288 V CB 2.349 34.107 31.823 -0.110 0.000 1.059 288 V HN 0.999 nan 8.190 nan 0.000 0.435 289 D N 1.572 121.921 120.400 -0.086 0.000 2.183 289 D HA 0.038 4.681 4.640 0.005 0.000 0.203 289 D C 0.742 176.973 176.300 -0.115 0.000 0.969 289 D CA 1.010 54.962 54.000 -0.079 0.000 0.842 289 D CB 0.539 41.305 40.800 -0.057 0.000 0.957 289 D HN 0.309 nan 8.370 nan 0.000 0.484 290 R N 0.018 120.416 120.500 -0.170 0.000 2.604 290 R HA 0.265 4.608 4.340 0.005 0.000 0.270 290 R C -1.444 174.623 176.300 -0.389 0.000 1.052 290 R CA -0.446 55.484 56.100 -0.283 0.000 0.902 290 R CB 2.136 32.276 30.300 -0.266 0.000 1.233 290 R HN -0.193 nan 8.270 nan 0.000 0.455 291 E N 2.682 122.579 120.200 -0.504 0.000 2.256 291 E HA 0.436 4.789 4.350 0.005 0.000 0.267 291 E C -1.283 174.936 176.600 -0.634 0.000 0.892 291 E CA -0.618 55.534 56.400 -0.413 0.000 0.775 291 E CB 2.141 31.761 29.700 -0.133 0.000 1.207 291 E HN 0.242 nan 8.360 nan 0.000 0.420 292 F N 0.943 120.926 119.950 0.056 0.000 2.593 292 F HA 0.364 4.892 4.527 0.002 0.000 0.320 292 F C -0.887 175.083 175.800 0.284 0.000 1.060 292 F CA -1.075 57.005 58.000 0.135 0.000 0.940 292 F CB 1.475 40.544 39.000 0.116 0.000 1.268 292 F HN 0.380 nan 8.300 nan 0.000 0.475 293 Y N 3.016 123.512 120.300 0.327 0.000 2.376 293 Y HA 0.648 5.200 4.550 0.004 0.000 0.326 293 Y C -1.442 174.610 175.900 0.255 0.000 0.970 293 Y CA -1.953 56.313 58.100 0.277 0.000 1.248 293 Y CB 1.114 39.675 38.460 0.169 0.000 1.117 293 Y HN 0.407 nan 8.280 nan 0.000 0.476 294 V N 7.710 127.851 119.914 0.378 0.000 2.638 294 V HA 0.729 4.852 4.120 0.005 0.000 0.306 294 V C -1.519 174.628 176.094 0.088 0.000 1.052 294 V CA -0.745 61.645 62.300 0.151 0.000 0.885 294 V CB 1.819 33.701 31.823 0.099 0.000 0.999 294 V HN 0.781 nan 8.190 nan 0.000 0.424 295 M N 5.090 124.709 119.600 0.031 0.000 2.530 295 M HA 0.558 5.041 4.480 0.005 0.000 0.307 295 M C -0.886 175.526 176.300 0.186 0.000 1.161 295 M CA -0.516 54.764 55.300 -0.034 0.000 0.903 295 M CB 2.420 35.050 32.600 0.051 0.000 1.711 295 M HN 0.833 nan 8.290 nan 0.000 0.451 296 Q N 0.813 120.624 119.800 0.018 0.000 2.282 296 Q HA 0.763 5.106 4.340 0.005 0.000 0.260 296 Q C -1.030 174.925 176.000 -0.076 0.000 0.964 296 Q CA -0.497 55.386 55.803 0.133 0.000 0.880 296 Q CB 2.163 31.058 28.738 0.261 0.000 1.286 296 Q HN 0.926 nan 8.270 nan 0.000 0.445 297 G N 2.356 111.147 108.800 -0.015 0.000 2.727 297 G HA2 0.537 4.500 3.960 0.005 0.000 0.289 297 G HA3 0.537 4.500 3.960 0.005 0.000 0.289 297 G C -1.620 173.210 174.900 -0.117 0.000 1.418 297 G CA -0.692 44.340 45.100 -0.114 0.000 0.818 297 G HN 0.610 nan 8.290 nan 0.000 0.486 298 E N -0.957 119.127 120.200 -0.192 0.000 2.277 298 E HA 0.702 5.055 4.350 0.005 0.000 0.266 298 E C -0.900 175.487 176.600 -0.356 0.000 0.901 298 E CA -0.526 55.580 56.400 -0.491 0.000 0.782 298 E CB 2.998 32.240 29.700 -0.763 0.000 1.228 298 E HN 0.363 nan 8.360 nan 0.000 0.424 299 I N 1.761 122.017 120.570 -0.523 0.000 2.545 299 I HA 0.317 4.490 4.170 0.005 0.000 0.292 299 I C -1.323 174.509 176.117 -0.474 0.000 1.040 299 I CA -0.863 60.182 61.300 -0.425 0.000 1.068 299 I CB 1.355 38.980 38.000 -0.625 0.000 1.251 299 I HN 0.513 nan 8.210 nan 0.000 0.424 300 Y N 3.647 123.841 120.300 -0.176 0.000 2.712 300 Y HA 0.308 4.861 4.550 0.005 0.000 0.328 300 Y C 0.484 176.378 175.900 -0.010 0.000 0.995 300 Y CA -0.867 57.185 58.100 -0.081 0.000 1.283 300 Y CB 1.259 39.674 38.460 -0.076 0.000 1.092 300 Y HN 0.428 nan 8.280 nan 0.000 0.519 301 T N -2.528 112.101 114.554 0.124 0.000 2.928 301 T HA 0.320 4.673 4.350 0.005 0.000 0.284 301 T C 1.178 175.962 174.700 0.140 0.000 1.008 301 T CA -0.748 61.442 62.100 0.150 0.000 1.057 301 T CB 1.809 70.782 68.868 0.175 0.000 1.018 301 T HN 0.257 nan 8.240 nan 0.000 0.493 302 V N 1.053 121.043 119.914 0.126 0.000 2.287 302 V HA -0.098 4.025 4.120 0.005 0.000 0.248 302 V C 1.410 177.561 176.094 0.095 0.000 1.053 302 V CA 1.579 63.939 62.300 0.101 0.000 1.027 302 V CB -0.760 31.114 31.823 0.084 0.000 0.646 302 V HN 0.815 nan 8.190 nan 0.000 0.447 303 K N 0.266 120.727 120.400 0.102 0.000 2.118 303 K HA 0.326 4.649 4.320 0.005 0.000 0.264 303 K C 0.312 176.973 176.600 0.101 0.000 1.000 303 K CA -0.234 56.109 56.287 0.092 0.000 0.929 303 K CB 0.968 33.520 32.500 0.085 0.000 1.021 303 K HN 0.204 nan 8.250 nan 0.000 0.463 304 S N 1.484 117.226 115.700 0.070 0.000 2.568 304 S HA -0.004 4.468 4.470 0.005 0.000 0.282 304 S C -0.006 174.607 174.600 0.022 0.000 1.338 304 S CA -0.545 57.689 58.200 0.057 0.000 1.045 304 S CB 0.054 63.276 63.200 0.038 0.000 0.873 304 S HN 0.443 nan 8.310 nan 0.000 0.516 305 F N 1.989 121.818 119.950 -0.202 0.000 2.594 305 F HA 0.226 4.755 4.527 0.003 0.000 0.384 305 F C 1.498 177.159 175.800 -0.232 0.000 1.060 305 F CA 1.701 59.426 58.000 -0.458 0.000 1.278 305 F CB -0.119 38.560 39.000 -0.534 0.000 0.977 305 F HN 0.828 nan 8.300 nan 0.000 0.576 306 G N 2.841 110.993 108.800 -1.080 0.000 2.199 306 G HA2 -0.266 3.697 3.960 0.005 0.000 0.254 306 G HA3 -0.266 3.697 3.960 0.005 0.000 0.254 306 G C 0.253 174.981 174.900 -0.286 0.000 0.982 306 G CA 0.194 44.869 45.100 -0.709 0.000 0.632 306 G HN 0.880 nan 8.290 nan 0.000 0.529 307 T N 2.236 116.696 114.554 -0.158 0.000 2.749 307 T HA 0.571 4.924 4.350 0.005 0.000 0.295 307 T C 0.863 175.553 174.700 -0.016 0.000 0.936 307 T CA 0.410 62.481 62.100 -0.048 0.000 1.060 307 T CB 1.440 70.312 68.868 0.007 0.000 0.904 307 T HN 1.045 nan 8.240 nan 0.000 0.500 308 S N 3.016 118.708 115.700 -0.014 0.000 2.641 308 S HA 0.815 5.288 4.470 0.005 0.000 0.261 308 S C 0.811 175.421 174.600 0.017 0.000 1.257 308 S CA 0.095 58.293 58.200 -0.004 0.000 0.983 308 S CB 0.567 63.765 63.200 -0.005 0.000 0.990 308 S HN 1.463 nan 8.310 nan 0.000 0.572 309 G N 0.171 108.981 108.800 0.017 0.000 2.500 309 G HA2 -0.072 3.890 3.960 0.005 0.000 0.209 309 G HA3 -0.072 3.890 3.960 0.005 0.000 0.209 309 G C -1.224 173.691 174.900 0.026 0.000 1.283 309 G CA -0.570 44.544 45.100 0.023 0.000 0.960 309 G HN 0.890 nan 8.290 nan 0.000 0.528 310 E N 1.248 121.464 120.200 0.027 0.000 2.152 310 E HA 0.333 4.685 4.350 0.005 0.000 0.285 310 E C 0.081 176.704 176.600 0.038 0.000 1.043 310 E CA -0.350 56.066 56.400 0.027 0.000 0.839 310 E CB 0.855 30.563 29.700 0.014 0.000 1.069 310 E HN 0.356 nan 8.360 nan 0.000 0.399 311 Q N 2.368 122.206 119.800 0.064 0.000 2.230 311 Q HA 0.314 4.657 4.340 0.005 0.000 0.248 311 Q C -0.308 175.758 176.000 0.109 0.000 0.915 311 Q CA -0.033 55.840 55.803 0.117 0.000 0.900 311 Q CB 1.752 30.575 28.738 0.141 0.000 1.229 311 Q HN 0.531 nan 8.270 nan 0.000 0.439 312 E N 0.925 121.194 120.200 0.115 0.000 2.369 312 E HA 0.387 4.740 4.350 0.005 0.000 0.270 312 E C -0.672 176.018 176.600 0.149 0.000 0.909 312 E CA -0.781 55.645 56.400 0.043 0.000 0.775 312 E CB 2.438 32.145 29.700 0.011 0.000 1.270 312 E HN 0.424 nan 8.360 nan 0.000 0.445 313 M N 1.988 121.646 119.600 0.097 0.000 2.238 313 M HA 0.048 4.530 4.480 0.005 0.000 0.347 313 M C -0.718 175.651 176.300 0.115 0.000 1.173 313 M CA 0.389 55.776 55.300 0.145 0.000 1.147 313 M CB 0.537 33.164 32.600 0.046 0.000 1.547 313 M HN 0.411 nan 8.290 nan 0.000 0.455 314 D N 3.543 124.026 120.400 0.137 0.000 2.453 314 D HA 0.061 4.704 4.640 0.005 0.000 0.238 314 D C -0.108 176.257 176.300 0.109 0.000 1.088 314 D CA -0.256 53.819 54.000 0.124 0.000 0.854 314 D CB 0.731 41.602 40.800 0.118 0.000 1.076 314 D HN 0.666 nan 8.370 nan 0.000 0.533 315 Y N 4.229 124.525 120.300 -0.006 0.000 2.293 315 Y HA -0.097 4.456 4.550 0.005 0.000 0.291 315 Y C 1.800 177.670 175.900 -0.050 0.000 1.137 315 Y CA 1.551 59.624 58.100 -0.045 0.000 1.202 315 Y CB 0.305 38.746 38.460 -0.031 0.000 0.990 315 Y HN 0.430 nan 8.280 nan 0.000 0.537 316 E N 1.181 121.320 120.200 -0.101 0.000 2.077 316 E HA -0.230 4.122 4.350 0.005 0.000 0.193 316 E C 1.850 178.351 176.600 -0.165 0.000 0.989 316 E CA 1.662 57.963 56.400 -0.165 0.000 0.800 316 E CB -0.095 29.607 29.700 0.002 0.000 0.746 316 E HN 0.587 nan 8.360 nan 0.000 0.452 317 K N 0.519 120.885 120.400 -0.057 0.000 2.057 317 K HA -0.068 4.255 4.320 0.005 0.000 0.206 317 K C 2.386 178.929 176.600 -0.095 0.000 1.050 317 K CA 0.800 57.110 56.287 0.037 0.000 0.935 317 K CB -0.175 32.435 32.500 0.182 0.000 0.715 317 K HN 0.171 nan 8.250 nan 0.000 0.439 318 L N 1.524 122.504 121.223 -0.406 0.000 1.970 318 L HA -0.196 4.147 4.340 0.005 0.000 0.212 318 L C 2.353 178.829 176.870 -0.656 0.000 1.071 318 L CA 1.775 56.027 54.840 -0.980 0.000 0.751 318 L CB -0.353 41.308 42.059 -0.663 0.000 0.889 318 L HN 0.187 nan 8.230 nan 0.000 0.432 319 I N -2.468 117.756 120.570 -0.576 0.000 2.493 319 I HA -0.164 4.008 4.170 0.005 0.000 0.254 319 I C 1.522 177.470 176.117 -0.281 0.000 1.160 319 I CA 1.343 62.370 61.300 -0.456 0.000 1.445 319 I CB -0.587 37.063 38.000 -0.584 0.000 1.086 319 I HN 0.179 nan 8.210 nan 0.000 0.433 320 N N 1.266 119.831 118.700 -0.226 0.000 2.270 320 N HA 0.039 4.781 4.740 0.005 0.000 0.198 320 N C -0.334 175.166 175.510 -0.016 0.000 1.117 320 N CA 0.240 53.228 53.050 -0.103 0.000 0.845 320 N CB -0.150 38.296 38.487 -0.068 0.000 0.980 320 N HN 0.476 nan 8.380 nan 0.000 0.486 321 E N 0.197 120.397 120.200 -0.001 0.000 2.340 321 E HA -0.204 4.149 4.350 0.005 0.000 0.240 321 E C -0.824 176.033 176.600 0.428 0.000 1.154 321 E CA 0.517 57.051 56.400 0.224 0.000 0.717 321 E CB -1.577 28.131 29.700 0.013 0.000 1.250 321 E HN 0.330 nan 8.360 nan 0.000 0.386 322 K N 0.608 121.243 120.400 0.392 0.000 2.602 322 K HA 0.263 4.586 4.320 0.005 0.000 0.201 322 K C -2.568 174.080 176.600 0.081 0.000 1.070 322 K CA -1.745 54.678 56.287 0.227 0.000 1.026 322 K CB 1.018 33.599 32.500 0.136 0.000 1.534 322 K HN -0.016 nan 8.250 nan 0.000 0.560 323 P HA 0.015 nan 4.420 nan 0.000 0.272 323 P C 0.199 177.136 177.300 -0.605 0.000 1.223 323 P CA -0.099 62.431 63.100 -0.951 0.000 0.784 323 P CB 0.965 31.770 31.700 -1.492 0.000 0.923 324 E N 0.321 120.223 120.200 -0.496 0.000 2.244 324 E HA 0.050 4.402 4.350 0.005 0.000 0.196 324 E C -0.103 176.304 176.600 -0.321 0.000 0.939 324 E CA 0.977 57.236 56.400 -0.234 0.000 0.884 324 E CB 0.050 29.746 29.700 -0.007 0.000 0.850 324 E HN 0.501 nan 8.360 nan 0.000 0.481 325 Y N -0.502 119.597 120.300 -0.336 0.000 2.364 325 Y HA 0.394 4.946 4.550 0.004 0.000 0.340 325 Y C -0.477 175.106 175.900 -0.528 0.000 0.975 325 Y CA -0.815 57.153 58.100 -0.220 0.000 1.089 325 Y CB 1.162 39.548 38.460 -0.124 0.000 1.192 325 Y HN -0.237 nan 8.280 nan 0.000 0.454 326 F N 3.835 123.645 119.950 -0.234 0.000 2.482 326 F HA 0.626 5.155 4.527 0.004 0.000 0.331 326 F C -1.057 174.621 175.800 -0.203 0.000 1.115 326 F CA -0.839 56.995 58.000 -0.277 0.000 0.955 326 F CB 1.330 40.100 39.000 -0.383 0.000 1.136 326 F HN 0.129 nan 8.300 nan 0.000 0.452 327 L N 3.958 125.170 121.223 -0.019 0.000 2.436 327 L HA 0.466 4.809 4.340 0.005 0.000 0.268 327 L C -1.091 175.774 176.870 -0.009 0.000 0.974 327 L CA -1.071 53.769 54.840 -0.000 0.000 0.826 327 L CB 1.522 43.633 42.059 0.086 0.000 1.291 327 L HN 0.301 nan 8.230 nan 0.000 0.406 328 F N 3.058 123.093 119.950 0.142 0.000 2.404 328 F HA 0.356 4.886 4.527 0.005 0.000 0.345 328 F C 0.960 176.816 175.800 0.094 0.000 1.110 328 F CA -0.676 57.407 58.000 0.140 0.000 1.130 328 F CB 0.510 39.592 39.000 0.136 0.000 1.129 328 F HN 0.563 nan 8.300 nan 0.000 0.500 329 N N 2.163 121.028 118.700 0.275 0.000 2.725 329 N HA -0.188 4.555 4.740 0.005 0.000 0.251 329 N C 0.934 176.494 175.510 0.084 0.000 1.031 329 N CA 1.310 54.429 53.050 0.114 0.000 0.720 329 N CB -1.172 37.351 38.487 0.060 0.000 0.930 329 N HN 1.068 nan 8.380 nan 0.000 0.543 330 G N -2.898 105.969 108.800 0.112 0.000 2.284 330 G HA2 -0.216 3.747 3.960 0.005 0.000 0.230 330 G HA3 -0.216 3.747 3.960 0.005 0.000 0.230 330 G C 0.128 175.088 174.900 0.101 0.000 1.021 330 G CA 0.616 45.756 45.100 0.066 0.000 0.619 330 G HN 1.152 nan 8.290 nan 0.000 0.510 331 S N -1.746 114.011 115.700 0.095 0.000 2.588 331 S HA 0.580 5.052 4.470 0.005 0.000 0.269 331 S C -0.393 174.272 174.600 0.109 0.000 1.157 331 S CA 0.171 58.426 58.200 0.090 0.000 0.824 331 S CB 1.715 64.933 63.200 0.029 0.000 1.126 331 S HN 1.097 nan 8.310 nan 0.000 0.464 332 V N 2.959 122.948 119.914 0.125 0.000 2.521 332 V HA 0.465 4.588 4.120 0.005 0.000 0.286 332 V C 1.668 177.805 176.094 0.072 0.000 1.034 332 V CA 1.399 63.788 62.300 0.148 0.000 1.045 332 V CB 0.162 32.117 31.823 0.219 0.000 0.974 332 V HN 1.558 nan 8.190 nan 0.000 0.480 333 G N 3.899 112.723 108.800 0.040 0.000 2.184 333 G HA2 -0.348 3.615 3.960 0.005 0.000 0.264 333 G HA3 -0.348 3.615 3.960 0.005 0.000 0.264 333 G C 1.273 176.159 174.900 -0.024 0.000 0.975 333 G CA 0.984 46.070 45.100 -0.023 0.000 0.642 333 G HN 0.935 nan 8.290 nan 0.000 0.536 334 S N -0.480 115.240 115.700 0.033 0.000 2.368 334 S HA -0.067 4.406 4.470 0.005 0.000 0.226 334 S C 2.092 176.729 174.600 0.062 0.000 1.044 334 S CA 1.824 60.066 58.200 0.069 0.000 1.062 334 S CB -0.208 63.061 63.200 0.114 0.000 0.931 334 S HN 0.721 nan 8.310 nan 0.000 0.440 335 L N 0.802 122.042 121.223 0.029 0.000 2.667 335 L HA 0.211 4.554 4.340 0.005 0.000 0.232 335 L C 1.994 178.760 176.870 -0.173 0.000 1.138 335 L CA 0.599 55.422 54.840 -0.027 0.000 0.921 335 L CB -0.108 41.944 42.059 -0.012 0.000 1.180 335 L HN 0.499 nan 8.230 nan 0.000 0.487 336 T N -3.854 110.543 114.554 -0.262 0.000 3.087 336 T HA 0.099 4.452 4.350 0.005 0.000 0.237 336 T C 1.952 176.572 174.700 -0.132 0.000 0.990 336 T CA -0.067 61.748 62.100 -0.476 0.000 1.160 336 T CB 0.202 68.601 68.868 -0.783 0.000 0.923 336 T HN 0.123 nan 8.240 nan 0.000 0.442 337 R N 0.631 121.057 120.500 -0.124 0.000 2.191 337 R HA 0.376 4.719 4.340 0.005 0.000 0.196 337 R C 2.663 178.891 176.300 -0.120 0.000 0.991 337 R CA 0.758 56.789 56.100 -0.115 0.000 1.075 337 R CB 0.097 30.312 30.300 -0.142 0.000 1.040 337 R HN 0.286 nan 8.270 nan 0.000 0.526 338 S N 0.041 115.652 115.700 -0.147 0.000 2.341 338 S HA 0.042 4.515 4.470 0.005 0.000 0.216 338 S C 0.591 174.914 174.600 -0.461 0.000 1.034 338 S CA 0.663 58.676 58.200 -0.312 0.000 0.964 338 S CB 0.079 63.096 63.200 -0.305 0.000 0.882 338 S HN 0.350 nan 8.310 nan 0.000 0.469 339 H N 1.243 120.327 119.070 0.023 0.000 2.379 339 H HA 0.349 4.908 4.556 0.005 0.000 0.229 339 H C -2.865 172.462 175.328 -0.002 0.000 1.423 339 H CA -1.866 54.214 56.048 0.053 0.000 1.375 339 H CB 0.134 29.934 29.762 0.062 0.000 1.592 339 H HN 0.332 nan 8.280 nan 0.000 0.507 340 P HA -0.010 nan 4.420 nan 0.000 0.271 340 P C 0.206 177.322 177.300 -0.307 0.000 1.233 340 P CA -0.528 62.467 63.100 -0.175 0.000 0.789 340 P CB 1.419 32.960 31.700 -0.265 0.000 0.951 341 L N 1.539 122.529 121.223 -0.388 0.000 2.395 341 L HA 0.275 4.618 4.340 0.005 0.000 0.269 341 L C 0.095 176.679 176.870 -0.477 0.000 1.133 341 L CA 0.237 54.766 54.840 -0.519 0.000 0.812 341 L CB -0.450 41.081 42.059 -0.879 0.000 1.125 341 L HN 0.291 nan 8.230 nan 0.000 0.452 342 Y N 1.243 121.594 120.300 0.084 0.000 2.406 342 Y HA 0.773 5.329 4.550 0.010 0.000 0.340 342 Y C 0.104 176.168 175.900 0.273 0.000 0.975 342 Y CA -0.702 57.498 58.100 0.166 0.000 1.056 342 Y CB 2.044 40.601 38.460 0.162 0.000 1.210 342 Y HN 0.704 nan 8.280 nan 0.000 0.448 343 A N 1.047 124.079 122.820 0.354 0.000 2.552 343 A HA 0.911 5.234 4.320 0.005 0.000 0.288 343 A C -1.169 176.534 177.584 0.198 0.000 1.193 343 A CA -0.806 51.395 52.037 0.273 0.000 0.713 343 A CB 1.487 20.630 19.000 0.240 0.000 1.305 343 A HN 0.486 nan 8.150 nan 0.000 0.424 344 S N -0.603 115.178 115.700 0.135 0.000 2.568 344 S HA 0.577 5.050 4.470 0.005 0.000 0.302 344 S C -0.047 174.605 174.600 0.087 0.000 1.082 344 S CA -0.150 58.112 58.200 0.104 0.000 1.009 344 S CB 1.616 64.860 63.200 0.073 0.000 1.069 344 S HN 1.821 nan 8.310 nan 0.000 0.500 345 V N 1.924 121.890 119.914 0.087 0.000 2.763 345 V HA 0.538 4.661 4.120 0.005 0.000 0.306 345 V C 1.114 177.238 176.094 0.050 0.000 1.059 345 V CA 1.219 63.564 62.300 0.076 0.000 1.138 345 V CB -0.043 31.829 31.823 0.081 0.000 0.940 345 V HN 1.427 nan 8.190 nan 0.000 0.489 346 G N 3.183 112.007 108.800 0.040 0.000 2.253 346 G HA2 -0.232 3.731 3.960 0.005 0.000 0.251 346 G HA3 -0.232 3.731 3.960 0.005 0.000 0.251 346 G C 0.123 175.031 174.900 0.013 0.000 0.998 346 G CA 0.416 45.532 45.100 0.026 0.000 0.621 346 G HN 0.993 nan 8.290 nan 0.000 0.524 347 E N 1.216 121.422 120.200 0.010 0.000 2.354 347 E HA 0.437 4.790 4.350 0.005 0.000 0.269 347 E C -0.146 176.424 176.600 -0.050 0.000 1.036 347 E CA 0.178 56.569 56.400 -0.014 0.000 0.876 347 E CB 0.653 30.350 29.700 -0.004 0.000 1.009 347 E HN 0.142 nan 8.360 nan 0.000 0.416 348 T N 2.416 116.931 114.554 -0.065 0.000 2.771 348 T HA 0.276 4.629 4.350 0.005 0.000 0.291 348 T C -0.306 174.283 174.700 -0.185 0.000 0.954 348 T CA -0.482 61.554 62.100 -0.106 0.000 1.045 348 T CB 0.797 69.636 68.868 -0.049 0.000 0.917 348 T HN 0.079 nan 8.240 nan 0.000 0.484 349 V N 4.001 123.698 119.914 -0.362 0.000 2.581 349 V HA 0.610 4.732 4.120 0.005 0.000 0.303 349 V C 0.062 175.894 176.094 -0.437 0.000 1.041 349 V CA -0.967 61.080 62.300 -0.421 0.000 0.907 349 V CB 1.987 33.466 31.823 -0.574 0.000 0.994 349 V HN 0.737 nan 8.190 nan 0.000 0.442 350 R N 4.128 124.465 120.500 -0.271 0.000 2.494 350 R HA 0.696 5.039 4.340 0.005 0.000 0.305 350 R C -1.448 174.767 176.300 -0.141 0.000 0.959 350 R CA -0.450 55.495 56.100 -0.259 0.000 0.864 350 R CB 1.293 31.349 30.300 -0.406 0.000 1.159 350 R HN 0.696 nan 8.270 nan 0.000 0.446 351 I N 5.267 125.822 120.570 -0.026 0.000 2.362 351 I HA 0.289 4.462 4.170 0.005 0.000 0.289 351 I C -0.722 175.380 176.117 -0.025 0.000 0.994 351 I CA -0.709 60.663 61.300 0.121 0.000 1.158 351 I CB 1.369 39.578 38.000 0.348 0.000 1.315 351 I HN 0.550 nan 8.210 nan 0.000 0.451 352 F N 6.705 126.778 119.950 0.205 0.000 2.438 352 F HA 0.288 4.817 4.527 0.004 0.000 0.360 352 F C -0.112 175.860 175.800 0.286 0.000 1.118 352 F CA -0.250 57.889 58.000 0.231 0.000 1.164 352 F CB 0.366 39.560 39.000 0.323 0.000 1.131 352 F HN 0.302 nan 8.300 nan 0.000 0.527 353 F N 2.905 122.943 119.950 0.147 0.000 2.507 353 F HA 0.815 5.344 4.527 0.004 0.000 0.325 353 F C -0.216 175.591 175.800 0.013 0.000 1.116 353 F CA -0.853 57.108 58.000 -0.065 0.000 0.930 353 F CB 1.495 40.177 39.000 -0.531 0.000 1.146 353 F HN 0.437 nan 8.300 nan 0.000 0.447 354 G N 3.645 111.989 108.800 -0.760 0.000 2.660 354 G HA2 0.584 4.547 3.960 0.005 0.000 0.294 354 G HA3 0.584 4.547 3.960 0.005 0.000 0.294 354 G C -2.312 172.146 174.900 -0.736 0.000 1.369 354 G CA -0.878 43.898 45.100 -0.539 0.000 0.912 354 G HN 0.555 nan 8.290 nan 0.000 0.479 355 V N 1.523 121.183 119.914 -0.424 0.000 2.326 355 V HA 0.470 4.593 4.120 0.005 0.000 0.281 355 V C 1.293 177.207 176.094 -0.302 0.000 1.015 355 V CA 0.284 62.390 62.300 -0.324 0.000 0.823 355 V CB 0.912 32.657 31.823 -0.130 0.000 1.009 355 V HN 1.011 nan 8.190 nan 0.000 0.436 356 G N 2.873 111.346 108.800 -0.545 0.000 2.402 356 G HA2 0.329 4.292 3.960 0.005 0.000 0.216 356 G HA3 0.329 4.292 3.960 0.005 0.000 0.216 356 G C 1.035 175.635 174.900 -0.500 0.000 1.162 356 G CA 1.197 45.833 45.100 -0.773 0.000 0.777 356 G HN 1.446 nan 8.290 nan 0.000 0.539 357 G N 0.497 109.050 108.800 -0.413 0.000 2.596 357 G HA2 -0.242 3.720 3.960 0.005 0.000 0.258 357 G HA3 -0.242 3.720 3.960 0.005 0.000 0.258 357 G C -0.910 173.940 174.900 -0.084 0.000 1.207 357 G CA 0.555 45.568 45.100 -0.144 0.000 0.954 357 G HN 0.360 nan 8.290 nan 0.000 0.551 358 P HA 0.049 nan 4.420 nan 0.000 0.226 358 P C 0.949 178.235 177.300 -0.024 0.000 1.153 358 P CA 1.632 64.712 63.100 -0.035 0.000 0.777 358 P CB -0.049 31.633 31.700 -0.030 0.000 0.794 359 N N -1.630 117.101 118.700 0.051 0.000 2.382 359 N HA 0.111 4.854 4.740 0.005 0.000 0.200 359 N C 0.016 175.412 175.510 -0.190 0.000 1.122 359 N CA 0.155 53.153 53.050 -0.086 0.000 0.870 359 N CB 0.192 38.582 38.487 -0.163 0.000 1.176 359 N HN 0.118 nan 8.380 nan 0.000 0.474 360 F N 1.558 121.554 119.950 0.077 0.000 2.420 360 F HA 0.316 4.846 4.527 0.005 0.000 0.342 360 F C 0.702 176.568 175.800 0.109 0.000 1.113 360 F CA -0.484 57.593 58.000 0.127 0.000 1.059 360 F CB 1.377 40.544 39.000 0.278 0.000 1.128 360 F HN -0.365 nan 8.300 nan 0.000 0.475 361 T N 2.192 116.875 114.554 0.216 0.000 2.814 361 T HA 0.138 4.491 4.350 0.005 0.000 0.297 361 T C 0.068 174.912 174.700 0.240 0.000 0.956 361 T CA -0.218 61.994 62.100 0.186 0.000 1.123 361 T CB 0.895 69.839 68.868 0.127 0.000 0.902 361 T HN 0.536 nan 8.240 nan 0.000 0.528 362 S N 2.235 118.100 115.700 0.276 0.000 2.554 362 S HA 0.368 4.841 4.470 0.005 0.000 0.278 362 S C 0.109 174.899 174.600 0.317 0.000 1.242 362 S CA -0.844 57.554 58.200 0.330 0.000 1.051 362 S CB 0.452 63.970 63.200 0.529 0.000 0.986 362 S HN 0.588 nan 8.310 nan 0.000 0.502 363 S N 4.830 120.690 115.700 0.268 0.000 2.665 363 S HA 0.300 4.772 4.470 0.005 0.000 0.230 363 S C -0.632 174.155 174.600 0.311 0.000 1.326 363 S CA -0.504 57.844 58.200 0.247 0.000 1.055 363 S CB -0.490 62.810 63.200 0.167 0.000 1.178 363 S HN 0.643 nan 8.310 nan 0.000 0.489 364 F N 3.946 123.983 119.950 0.145 0.000 2.504 364 F HA 0.422 4.951 4.527 0.004 0.000 0.369 364 F C 0.157 176.109 175.800 0.254 0.000 1.082 364 F CA -0.226 57.794 58.000 0.032 0.000 1.216 364 F CB 0.213 38.975 39.000 -0.397 0.000 1.108 364 F HN 0.552 nan 8.300 nan 0.000 0.554 365 H N 3.718 122.508 119.070 -0.465 0.000 2.894 365 H HA 0.611 5.170 4.556 0.005 0.000 0.367 365 H C -1.815 173.140 175.328 -0.622 0.000 1.144 365 H CA -0.841 54.959 56.048 -0.413 0.000 1.180 365 H CB 1.784 31.498 29.762 -0.080 0.000 1.758 365 H HN 0.371 nan 8.280 nan 0.000 0.541 366 V N 6.584 125.766 119.914 -1.220 0.000 2.311 366 V HA 0.224 4.347 4.120 0.005 0.000 0.275 366 V C 0.405 175.937 176.094 -0.936 0.000 1.022 366 V CA -0.603 61.160 62.300 -0.895 0.000 0.830 366 V CB 0.549 31.908 31.823 -0.773 0.000 1.012 366 V HN 0.681 nan 8.190 nan 0.000 0.452 367 I N 4.945 125.223 120.570 -0.486 0.000 2.662 367 I HA 0.271 4.444 4.170 0.005 0.000 0.285 367 I C 1.465 177.540 176.117 -0.069 0.000 1.161 367 I CA 1.444 62.626 61.300 -0.196 0.000 1.415 367 I CB 0.249 38.242 38.000 -0.013 0.000 1.385 367 I HN 0.914 nan 8.210 nan 0.000 0.552 368 G N 4.068 112.841 108.800 -0.045 0.000 2.194 368 G HA2 -0.168 3.795 3.960 0.005 0.000 0.236 368 G HA3 -0.168 3.795 3.960 0.005 0.000 0.236 368 G C 0.137 175.066 174.900 0.049 0.000 0.987 368 G CA -0.403 44.759 45.100 0.104 0.000 0.635 368 G HN 0.549 nan 8.290 nan 0.000 0.520 369 E N -0.674 119.361 120.200 -0.274 0.000 2.393 369 E HA 0.814 5.166 4.350 0.005 0.000 0.265 369 E C -0.487 175.737 176.600 -0.627 0.000 0.941 369 E CA -0.654 55.448 56.400 -0.497 0.000 0.801 369 E CB 1.968 31.193 29.700 -0.792 0.000 1.313 369 E HN 0.295 nan 8.360 nan 0.000 0.435 370 I N 1.056 121.277 120.570 -0.581 0.000 2.569 370 I HA 0.294 4.467 4.170 0.005 0.000 0.290 370 I C -0.609 175.249 176.117 -0.432 0.000 1.088 370 I CA -0.716 60.274 61.300 -0.516 0.000 1.047 370 I CB 1.489 39.346 38.000 -0.237 0.000 1.237 370 I HN 0.310 nan 8.210 nan 0.000 0.421 371 F N 4.282 124.115 119.950 -0.194 0.000 2.502 371 F HA 0.098 4.627 4.527 0.004 0.000 0.371 371 F C 1.248 177.033 175.800 -0.024 0.000 1.083 371 F CA -0.398 57.566 58.000 -0.061 0.000 1.174 371 F CB 0.435 39.433 39.000 -0.004 0.000 1.096 371 F HN 0.530 nan 8.300 nan 0.000 0.545 372 D N 0.671 121.191 120.400 0.201 0.000 2.123 372 D HA -0.092 4.551 4.640 0.005 0.000 0.200 372 D C 0.501 176.607 176.300 -0.324 0.000 0.976 372 D CA 1.559 55.520 54.000 -0.064 0.000 0.831 372 D CB 0.087 40.875 40.800 -0.020 0.000 0.974 372 D HN 0.451 nan 8.370 nan 0.000 0.469 373 H N -0.803 118.376 119.070 0.182 0.000 2.667 373 H HA 0.456 5.015 4.556 0.004 0.000 0.353 373 H C -0.846 174.558 175.328 0.128 0.000 1.072 373 H CA -0.549 55.557 56.048 0.097 0.000 1.214 373 H CB 2.192 31.999 29.762 0.075 0.000 1.600 373 H HN -0.282 nan 8.280 nan 0.000 0.527 374 V N 4.131 124.131 119.914 0.143 0.000 2.444 374 V HA 0.118 4.241 4.120 0.005 0.000 0.294 374 V C -0.793 175.336 176.094 0.059 0.000 1.022 374 V CA -0.818 61.561 62.300 0.132 0.000 0.850 374 V CB 1.171 33.060 31.823 0.111 0.000 0.992 374 V HN 0.604 nan 8.190 nan 0.000 0.426 375 Y N 2.700 123.036 120.300 0.059 0.000 2.616 375 Y HA 0.239 4.792 4.550 0.004 0.000 0.350 375 Y C 1.347 177.280 175.900 0.055 0.000 1.119 375 Y CA -0.459 57.673 58.100 0.054 0.000 1.467 375 Y CB 0.113 38.597 38.460 0.040 0.000 1.287 375 Y HN 0.674 nan 8.280 nan 0.000 0.504 376 S N 3.972 119.741 115.700 0.115 0.000 2.575 376 S HA 0.018 4.491 4.470 0.005 0.000 0.295 376 S C 0.858 175.524 174.600 0.110 0.000 1.267 376 S CA -0.337 57.924 58.200 0.101 0.000 1.074 376 S CB 0.121 63.360 63.200 0.065 0.000 0.829 376 S HN 0.824 nan 8.310 nan 0.000 0.497 377 L N 1.090 122.380 121.223 0.112 0.000 4.367 377 L HA -0.299 4.044 4.340 0.005 0.000 0.424 377 L C 1.388 178.314 176.870 0.094 0.000 1.152 377 L CA 0.450 55.350 54.840 0.101 0.000 0.974 377 L CB -2.343 39.767 42.059 0.085 0.000 2.012 377 L HN 1.230 nan 8.230 nan 0.000 0.922 378 G N -0.549 108.317 108.800 0.110 0.000 2.148 378 G HA2 -0.338 3.625 3.960 0.005 0.000 0.254 378 G HA3 -0.338 3.625 3.960 0.005 0.000 0.254 378 G C 0.285 175.213 174.900 0.047 0.000 0.981 378 G CA 0.645 45.788 45.100 0.072 0.000 0.670 378 G HN 0.638 nan 8.290 nan 0.000 0.528 379 S N -0.836 114.927 115.700 0.104 0.000 2.516 379 S HA 0.421 4.894 4.470 0.005 0.000 0.282 379 S C 1.405 176.134 174.600 0.216 0.000 1.286 379 S CA 0.290 58.556 58.200 0.110 0.000 1.066 379 S CB 1.388 64.647 63.200 0.098 0.000 0.884 379 S HN 0.707 nan 8.310 nan 0.000 0.491 380 V N 5.478 125.487 119.914 0.158 0.000 3.565 380 V HA 0.044 4.167 4.120 0.005 0.000 0.260 380 V C 1.606 177.812 176.094 0.187 0.000 1.231 380 V CA 0.578 63.007 62.300 0.216 0.000 1.100 380 V CB 0.642 32.504 31.823 0.066 0.000 0.807 380 V HN 0.820 nan 8.190 nan 0.000 0.454 381 V N -1.029 118.960 119.914 0.125 0.000 2.599 381 V HA 0.057 4.179 4.120 0.005 0.000 0.245 381 V C 1.224 177.362 176.094 0.073 0.000 1.046 381 V CA 0.662 63.017 62.300 0.092 0.000 1.065 381 V CB 0.047 31.915 31.823 0.074 0.000 0.703 381 V HN 0.428 nan 8.190 nan 0.000 0.464 382 S N 0.977 116.718 115.700 0.068 0.000 2.576 382 S HA 0.281 4.754 4.470 0.005 0.000 0.276 382 S C -2.236 172.361 174.600 -0.005 0.000 1.339 382 S CA -0.605 57.615 58.200 0.034 0.000 1.039 382 S CB 0.602 63.822 63.200 0.032 0.000 0.902 382 S HN 0.247 nan 8.310 nan 0.000 0.516 383 P HA 0.161 nan 4.420 nan 0.000 0.263 383 P C -2.302 174.912 177.300 -0.143 0.000 1.195 383 P CA -0.874 62.183 63.100 -0.073 0.000 0.762 383 P CB -0.471 31.211 31.700 -0.031 0.000 0.799 384 P HA 0.059 nan 4.420 nan 0.000 0.269 384 P C -0.089 177.142 177.300 -0.114 0.000 1.215 384 P CA 0.073 62.937 63.100 -0.393 0.000 0.780 384 P CB 0.578 31.805 31.700 -0.788 0.000 0.898 385 L N 1.785 122.971 121.223 -0.062 0.000 2.464 385 L HA 0.257 4.600 4.340 0.005 0.000 0.264 385 L C 0.774 177.642 176.870 -0.003 0.000 1.199 385 L CA -0.128 54.707 54.840 -0.008 0.000 0.818 385 L CB -0.110 41.959 42.059 0.017 0.000 1.102 385 L HN 0.251 nan 8.230 nan 0.000 0.473 386 I N 0.715 121.271 120.570 -0.024 0.000 2.465 386 I HA 0.386 4.559 4.170 0.005 0.000 0.291 386 I C 0.484 176.564 176.117 -0.062 0.000 1.014 386 I CA -0.470 60.774 61.300 -0.094 0.000 1.093 386 I CB 1.787 39.729 38.000 -0.096 0.000 1.267 386 I HN 0.755 nan 8.210 nan 0.000 0.431 387 G N 4.675 113.431 108.800 -0.073 0.000 2.422 387 G HA2 -0.125 3.837 3.960 0.005 0.000 0.290 387 G HA3 -0.125 3.837 3.960 0.005 0.000 0.290 387 G C -0.688 174.207 174.900 -0.007 0.000 1.059 387 G CA -0.478 44.597 45.100 -0.042 0.000 1.242 387 G HN 0.421 nan 8.290 nan 0.000 0.520 388 V N 2.303 122.244 119.914 0.046 0.000 2.495 388 V HA 0.407 4.530 4.120 0.005 0.000 0.298 388 V C 1.372 177.483 176.094 0.028 0.000 1.031 388 V CA 0.069 62.421 62.300 0.087 0.000 0.871 388 V CB 1.769 33.706 31.823 0.190 0.000 0.988 388 V HN 0.759 nan 8.190 nan 0.000 0.432 389 Q N 3.019 122.804 119.800 -0.026 0.000 2.062 389 Q HA 0.006 4.349 4.340 0.005 0.000 0.196 389 Q C 0.767 176.770 176.000 0.006 0.000 0.967 389 Q CA 1.427 57.170 55.803 -0.099 0.000 0.832 389 Q CB 0.236 28.921 28.738 -0.090 0.000 0.899 389 Q HN 0.692 nan 8.270 nan 0.000 0.442 390 T N -0.818 113.814 114.554 0.131 0.000 2.993 390 T HA 0.494 4.846 4.350 0.005 0.000 0.312 390 T C -1.749 173.105 174.700 0.257 0.000 1.115 390 T CA -0.734 61.506 62.100 0.234 0.000 1.027 390 T CB 2.180 71.087 68.868 0.066 0.000 1.116 390 T HN 0.134 nan 8.240 nan 0.000 0.464 391 V N 3.805 123.920 119.914 0.334 0.000 2.444 391 V HA 0.702 4.825 4.120 0.005 0.000 0.294 391 V C 0.110 176.359 176.094 0.258 0.000 1.022 391 V CA -0.464 61.993 62.300 0.261 0.000 0.850 391 V CB 1.799 33.759 31.823 0.227 0.000 0.992 391 V HN 1.108 nan 8.190 nan 0.000 0.426 392 S N 5.173 120.991 115.700 0.196 0.000 2.488 392 S HA 0.507 4.980 4.470 0.005 0.000 0.278 392 S C -0.524 174.202 174.600 0.210 0.000 1.259 392 S CA -0.303 58.011 58.200 0.190 0.000 1.061 392 S CB 0.396 63.676 63.200 0.133 0.000 0.910 392 S HN 0.711 nan 8.310 nan 0.000 0.491 393 V N 9.028 129.097 119.914 0.258 0.000 2.407 393 V HA 0.455 4.578 4.120 0.005 0.000 0.291 393 V C -2.022 174.181 176.094 0.181 0.000 1.018 393 V CA -1.776 60.670 62.300 0.244 0.000 0.842 393 V CB 1.611 33.655 31.823 0.368 0.000 0.996 393 V HN 0.711 nan 8.190 nan 0.000 0.426 394 P HA 0.312 nan 4.420 nan 0.000 0.276 394 P C -2.764 174.577 177.300 0.068 0.000 1.252 394 P CA -2.006 61.151 63.100 0.094 0.000 0.802 394 P CB 0.372 32.118 31.700 0.077 0.000 1.035 395 P HA -0.024 nan 4.420 nan 0.000 0.266 395 P C 0.891 178.210 177.300 0.032 0.000 1.195 395 P CA 1.095 64.197 63.100 0.004 0.000 0.768 395 P CB -0.215 31.476 31.700 -0.015 0.000 0.838 396 G N 1.413 110.230 108.800 0.028 0.000 2.155 396 G HA2 -0.129 3.834 3.960 0.005 0.000 0.257 396 G HA3 -0.129 3.834 3.960 0.005 0.000 0.257 396 G C 0.389 175.438 174.900 0.247 0.000 0.983 396 G CA -0.051 45.161 45.100 0.187 0.000 0.676 396 G HN 0.942 nan 8.290 nan 0.000 0.528 397 G N -1.360 107.513 108.800 0.123 0.000 2.569 397 G HA2 1.010 4.972 3.960 0.005 0.000 0.300 397 G HA3 1.010 4.972 3.960 0.005 0.000 0.300 397 G C -0.477 174.460 174.900 0.061 0.000 1.269 397 G CA 0.119 45.295 45.100 0.127 0.000 0.959 397 G HN 1.605 nan 8.290 nan 0.000 0.478 398 A N -0.376 122.489 122.820 0.076 0.000 2.556 398 A HA 0.914 5.237 4.320 0.005 0.000 0.294 398 A C -0.431 177.216 177.584 0.105 0.000 1.091 398 A CA -0.361 51.708 52.037 0.054 0.000 0.704 398 A CB 1.952 20.981 19.000 0.049 0.000 1.300 398 A HN 1.157 nan 8.150 nan 0.000 0.406 399 T N -0.246 114.400 114.554 0.152 0.000 2.831 399 T HA 0.752 5.105 4.350 0.005 0.000 0.287 399 T C -1.369 173.422 174.700 0.152 0.000 1.070 399 T CA -0.395 61.803 62.100 0.163 0.000 1.010 399 T CB 0.761 69.738 68.868 0.181 0.000 1.264 399 T HN 0.556 nan 8.240 nan 0.000 0.532 400 I N 2.298 122.929 120.570 0.102 0.000 2.498 400 I HA 0.554 4.727 4.170 0.005 0.000 0.290 400 I C -0.560 175.596 176.117 0.066 0.000 1.032 400 I CA -1.135 60.136 61.300 -0.049 0.000 1.073 400 I CB 2.065 39.834 38.000 -0.385 0.000 1.251 400 I HN 0.457 nan 8.210 nan 0.000 0.426 401 V N 1.448 121.354 119.914 -0.013 0.000 2.628 401 V HA 0.698 4.821 4.120 0.005 0.000 0.306 401 V C -1.097 175.092 176.094 0.157 0.000 1.045 401 V CA -0.453 61.849 62.300 0.004 0.000 0.905 401 V CB 2.016 33.528 31.823 -0.518 0.000 0.997 401 V HN 0.527 nan 8.190 nan 0.000 0.436 402 D N 3.829 124.412 120.400 0.305 0.000 2.457 402 D HA 0.815 5.458 4.640 0.005 0.000 0.240 402 D C -0.827 175.766 176.300 0.488 0.000 1.041 402 D CA 0.174 54.329 54.000 0.257 0.000 0.861 402 D CB 2.230 43.165 40.800 0.226 0.000 1.394 402 D HN 0.780 nan 8.370 nan 0.000 0.473 403 F N -1.649 118.387 119.950 0.143 0.000 2.654 403 F HA 0.402 4.930 4.527 0.003 0.000 0.314 403 F C -0.543 175.280 175.800 0.038 0.000 1.116 403 F CA -1.328 56.728 58.000 0.093 0.000 1.017 403 F CB 1.361 40.408 39.000 0.079 0.000 1.285 403 F HN -0.046 nan 8.300 nan 0.000 0.448 404 K N 3.313 123.791 120.400 0.130 0.000 2.322 404 K HA 0.542 4.864 4.320 0.005 0.000 0.283 404 K C -0.855 175.789 176.600 0.073 0.000 1.042 404 K CA -0.422 55.892 56.287 0.045 0.000 0.958 404 K CB 0.754 33.282 32.500 0.048 0.000 0.984 404 K HN 0.793 nan 8.250 nan 0.000 0.473 405 I N 4.859 125.439 120.570 0.017 0.000 2.337 405 I HA 0.014 4.187 4.170 0.005 0.000 0.291 405 I C 0.094 176.229 176.117 0.030 0.000 1.046 405 I CA 0.001 61.305 61.300 0.006 0.000 1.324 405 I CB 1.287 39.286 38.000 -0.002 0.000 1.409 405 I HN 0.754 nan 8.210 nan 0.000 0.494 406 D N 4.917 125.338 120.400 0.035 0.000 2.338 406 D HA 0.064 4.707 4.640 0.005 0.000 0.208 406 D C 0.271 176.615 176.300 0.073 0.000 0.997 406 D CA 0.400 54.429 54.000 0.049 0.000 0.880 406 D CB 0.348 41.172 40.800 0.040 0.000 0.980 406 D HN 0.527 nan 8.370 nan 0.000 0.509 407 R N -0.653 119.916 120.500 0.115 0.000 2.766 407 R HA 0.762 5.105 4.340 0.005 0.000 0.270 407 R C -1.318 175.110 176.300 0.213 0.000 1.035 407 R CA -1.157 55.024 56.100 0.136 0.000 0.911 407 R CB 0.841 31.209 30.300 0.114 0.000 1.243 407 R HN -0.123 nan 8.270 nan 0.000 0.460 408 A N 0.085 122.993 122.820 0.147 0.000 2.406 408 A HA 0.693 5.015 4.320 0.005 0.000 0.243 408 A C 0.484 178.093 177.584 0.042 0.000 1.082 408 A CA 0.578 52.690 52.037 0.124 0.000 0.786 408 A CB -0.160 18.875 19.000 0.059 0.000 1.029 408 A HN 1.281 nan 8.150 nan 0.000 0.495 409 G N -0.456 108.286 108.800 -0.096 0.000 2.350 409 G HA2 0.413 4.376 3.960 0.005 0.000 0.304 409 G HA3 0.413 4.376 3.960 0.005 0.000 0.304 409 G C -0.923 173.657 174.900 -0.533 0.000 1.421 409 G CA -0.609 44.238 45.100 -0.421 0.000 0.934 409 G HN 1.014 nan 8.290 nan 0.000 0.632 410 R N 0.435 120.613 120.500 -0.537 0.000 2.205 410 R HA 0.592 4.935 4.340 0.005 0.000 0.342 410 R C -0.846 175.117 176.300 -0.562 0.000 1.058 410 R CA -0.452 55.368 56.100 -0.467 0.000 0.904 410 R CB -0.306 29.709 30.300 -0.476 0.000 1.089 410 R HN 0.455 nan 8.270 nan 0.000 0.471 411 Y N 4.272 124.518 120.300 -0.090 0.000 2.301 411 Y HA 0.345 4.897 4.550 0.004 0.000 0.325 411 Y C 0.402 176.282 175.900 -0.034 0.000 1.203 411 Y CA -0.584 57.465 58.100 -0.084 0.000 1.255 411 Y CB 1.123 39.541 38.460 -0.071 0.000 1.232 411 Y HN 0.385 nan 8.280 nan 0.000 0.501 412 I N 3.991 124.613 120.570 0.086 0.000 2.411 412 I HA 0.181 4.354 4.170 0.005 0.000 0.284 412 I C -1.262 174.863 176.117 0.013 0.000 1.012 412 I CA -0.679 60.697 61.300 0.127 0.000 1.119 412 I CB 0.968 39.049 38.000 0.135 0.000 1.261 412 I HN 0.294 nan 8.210 nan 0.000 0.448 413 L N 7.974 129.206 121.223 0.014 0.000 2.410 413 L HA 0.357 4.699 4.340 0.005 0.000 0.273 413 L C 0.168 177.148 176.870 0.184 0.000 1.144 413 L CA 0.259 55.065 54.840 -0.057 0.000 0.863 413 L CB 0.726 42.670 42.059 -0.191 0.000 1.140 413 L HN 0.439 nan 8.230 nan 0.000 0.463 414 V N -0.646 119.370 119.914 0.170 0.000 3.114 414 V HA 0.625 4.748 4.120 0.005 0.000 0.308 414 V C -0.851 175.453 176.094 0.350 0.000 1.168 414 V CA -1.010 61.463 62.300 0.289 0.000 1.015 414 V CB 2.156 34.007 31.823 0.047 0.000 1.050 414 V HN 0.585 nan 8.190 nan 0.000 0.433 415 D N 0.868 121.417 120.400 0.247 0.000 2.295 415 D HA 0.225 4.868 4.640 0.005 0.000 0.248 415 D C 0.636 176.957 176.300 0.035 0.000 1.154 415 D CA 0.112 54.211 54.000 0.166 0.000 0.857 415 D CB 0.870 41.689 40.800 0.032 0.000 1.117 415 D HN 0.782 nan 8.370 nan 0.000 0.468 416 H N 2.894 121.981 119.070 0.029 0.000 2.563 416 H HA 0.106 4.665 4.556 0.005 0.000 0.272 416 H C -0.178 175.105 175.328 -0.074 0.000 1.005 416 H CA 0.299 56.323 56.048 -0.040 0.000 1.171 416 H CB 0.125 29.836 29.762 -0.085 0.000 1.351 416 H HN 0.433 nan 8.280 nan 0.000 0.602 417 A N 1.530 124.353 122.820 0.005 0.000 2.906 417 A HA 0.074 4.397 4.320 0.005 0.000 0.289 417 A C 1.104 178.575 177.584 -0.187 0.000 1.675 417 A CA -0.278 51.709 52.037 -0.082 0.000 1.372 417 A CB -0.541 18.381 19.000 -0.131 0.000 1.091 417 A HN 0.215 nan 8.150 nan 0.000 0.579 418 L N 1.568 122.698 121.223 -0.156 0.000 2.465 418 L HA -0.036 4.306 4.340 0.005 0.000 0.224 418 L C 2.361 179.109 176.870 -0.203 0.000 1.145 418 L CA 1.458 56.169 54.840 -0.214 0.000 0.834 418 L CB -1.082 40.840 42.059 -0.229 0.000 0.944 418 L HN 0.597 nan 8.230 nan 0.000 0.451 419 S N -0.580 115.008 115.700 -0.186 0.000 2.440 419 S HA -0.160 4.313 4.470 0.005 0.000 0.238 419 S C 1.941 176.415 174.600 -0.210 0.000 1.010 419 S CA 0.832 58.929 58.200 -0.172 0.000 0.972 419 S CB -0.172 62.953 63.200 -0.124 0.000 0.774 419 S HN 0.479 nan 8.310 nan 0.000 0.501 420 R N 0.672 120.960 120.500 -0.354 0.000 2.237 420 R HA 0.101 4.444 4.340 0.005 0.000 0.219 420 R C 1.915 178.017 176.300 -0.330 0.000 1.080 420 R CA 0.517 56.322 56.100 -0.490 0.000 0.995 420 R CB -0.417 29.317 30.300 -0.945 0.000 0.875 420 R HN 0.376 nan 8.270 nan 0.000 0.462 421 L N 1.148 122.208 121.223 -0.271 0.000 2.043 421 L HA -0.222 4.121 4.340 0.005 0.000 0.212 421 L C 1.692 178.407 176.870 -0.259 0.000 1.075 421 L CA 1.572 56.282 54.840 -0.217 0.000 0.752 421 L CB -0.328 41.626 42.059 -0.175 0.000 0.891 421 L HN 0.292 nan 8.230 nan 0.000 0.432 422 E N -1.547 118.456 120.200 -0.329 0.000 2.489 422 E HA -0.041 4.312 4.350 0.005 0.000 0.193 422 E C 0.758 176.776 176.600 -0.969 0.000 1.057 422 E CA 0.160 56.299 56.400 -0.434 0.000 0.866 422 E CB 0.135 29.625 29.700 -0.350 0.000 0.916 422 E HN 0.606 nan 8.360 nan 0.000 0.500 423 H N -0.310 118.200 119.070 -0.933 0.000 2.528 423 H HA 0.201 4.760 4.556 0.004 0.000 0.282 423 H C 1.042 175.748 175.328 -1.037 0.000 1.097 423 H CA 0.562 55.652 56.048 -1.596 0.000 1.121 423 H CB 1.295 30.622 29.762 -0.726 0.000 1.590 423 H HN 0.355 nan 8.280 nan 0.000 0.553 424 G N 1.016 109.548 108.800 -0.446 0.000 2.184 424 G HA2 -0.212 3.751 3.960 0.005 0.000 0.206 424 G HA3 -0.212 3.751 3.960 0.005 0.000 0.206 424 G C 0.129 174.996 174.900 -0.055 0.000 0.995 424 G CA -0.394 44.701 45.100 -0.009 0.000 0.651 424 G HN 0.326 nan 8.290 nan 0.000 0.511 425 L N 1.484 122.606 121.223 -0.167 0.000 2.315 425 L HA 0.718 5.061 4.340 0.005 0.000 0.278 425 L C -0.267 176.515 176.870 -0.147 0.000 1.088 425 L CA -0.567 54.095 54.840 -0.297 0.000 0.899 425 L CB 1.071 42.884 42.059 -0.411 0.000 1.277 425 L HN 0.178 nan 8.230 nan 0.000 0.431 426 V N 3.039 122.982 119.914 0.049 0.000 3.023 426 V HA 0.858 4.980 4.120 0.005 0.000 0.294 426 V C -0.824 175.370 176.094 0.168 0.000 1.324 426 V CA -0.148 62.245 62.300 0.155 0.000 0.979 426 V CB 2.286 34.096 31.823 -0.020 0.000 1.093 426 V HN 0.625 nan 8.190 nan 0.000 0.434 427 G N 4.250 113.104 108.800 0.090 0.000 2.706 427 G HA2 0.750 4.713 3.960 0.005 0.000 0.297 427 G HA3 0.750 4.713 3.960 0.005 0.000 0.297 427 G C -1.673 173.194 174.900 -0.055 0.000 1.403 427 G CA -0.611 44.437 45.100 -0.087 0.000 0.954 427 G HN 0.663 nan 8.290 nan 0.000 0.500 428 F N 0.304 120.214 119.950 -0.067 0.000 2.480 428 F HA 0.590 5.121 4.527 0.006 0.000 0.329 428 F C -0.254 175.441 175.800 -0.175 0.000 1.091 428 F CA -1.180 56.757 58.000 -0.105 0.000 0.972 428 F CB 2.647 41.578 39.000 -0.114 0.000 1.150 428 F HN 0.321 nan 8.300 nan 0.000 0.467 429 L N 4.448 125.728 121.223 0.094 0.000 2.345 429 L HA 0.460 4.803 4.340 0.005 0.000 0.274 429 L C -1.133 175.775 176.870 0.063 0.000 0.999 429 L CA -0.646 54.192 54.840 -0.002 0.000 0.849 429 L CB 0.614 42.715 42.059 0.070 0.000 1.220 429 L HN 0.412 nan 8.230 nan 0.000 0.422 430 N N 4.502 123.171 118.700 -0.052 0.000 2.419 430 N HA 0.466 5.209 4.740 0.005 0.000 0.264 430 N C -1.131 174.485 175.510 0.176 0.000 1.031 430 N CA -0.182 52.881 53.050 0.022 0.000 0.951 430 N CB 2.236 40.717 38.487 -0.011 0.000 1.101 430 N HN 0.384 nan 8.380 nan 0.000 0.488 431 V N 2.319 122.333 119.914 0.167 0.000 2.482 431 V HA 0.198 4.321 4.120 0.005 0.000 0.295 431 V C -0.228 175.943 176.094 0.129 0.000 1.026 431 V CA -1.009 61.413 62.300 0.204 0.000 0.856 431 V CB 1.973 33.982 31.823 0.311 0.000 1.001 431 V HN 0.474 nan 8.190 nan 0.000 0.424 432 D N 2.994 123.465 120.400 0.119 0.000 2.339 432 D HA 0.683 5.326 4.640 0.005 0.000 0.245 432 D C 0.568 176.906 176.300 0.064 0.000 1.115 432 D CA 1.009 55.054 54.000 0.075 0.000 0.917 432 D CB 2.030 42.870 40.800 0.066 0.000 1.192 432 D HN 0.959 nan 8.370 nan 0.000 0.428 433 G N 0.831 109.656 108.800 0.042 0.000 2.362 433 G HA2 0.158 4.121 3.960 0.005 0.000 0.288 433 G HA3 0.158 4.121 3.960 0.005 0.000 0.288 433 G C -2.875 172.040 174.900 0.024 0.000 1.305 433 G CA -1.003 44.119 45.100 0.036 0.000 0.910 433 G HN 0.390 nan 8.290 nan 0.000 0.518 434 P HA 0.345 nan 4.420 nan 0.000 0.271 434 P C 0.775 178.083 177.300 0.014 0.000 1.218 434 P CA -0.365 62.745 63.100 0.016 0.000 0.780 434 P CB 1.413 33.124 31.700 0.018 0.000 0.901 435 K N 1.933 122.336 120.400 0.006 0.000 2.002 435 K HA -0.075 4.248 4.320 0.005 0.000 0.209 435 K C 0.295 176.909 176.600 0.023 0.000 1.048 435 K CA 1.133 57.420 56.287 0.001 0.000 0.930 435 K CB 0.012 32.509 32.500 -0.005 0.000 0.714 435 K HN 0.431 nan 8.250 nan 0.000 0.438 436 N N 1.809 120.530 118.700 0.035 0.000 2.421 436 N HA 0.091 4.834 4.740 0.005 0.000 0.285 436 N C -1.101 174.446 175.510 0.061 0.000 1.027 436 N CA -0.244 52.849 53.050 0.072 0.000 0.918 436 N CB 1.702 40.227 38.487 0.063 0.000 1.152 436 N HN 0.346 nan 8.380 nan 0.000 0.485 437 D N -1.750 118.712 120.400 0.103 0.000 2.812 437 D HA 0.157 4.799 4.640 0.005 0.000 0.318 437 D C 0.640 177.032 176.300 0.153 0.000 1.234 437 D CA -0.550 53.498 54.000 0.081 0.000 0.989 437 D CB -0.121 40.715 40.800 0.060 0.000 1.442 437 D HN 0.219 nan 8.370 nan 0.000 0.537 438 S N -0.785 114.981 115.700 0.111 0.000 2.453 438 S HA -0.023 4.450 4.470 0.005 0.000 0.231 438 S C 1.886 176.561 174.600 0.126 0.000 1.005 438 S CA 0.429 58.714 58.200 0.142 0.000 0.949 438 S CB -0.724 62.520 63.200 0.074 0.000 0.774 438 S HN 0.504 nan 8.310 nan 0.000 0.510 439 I N 0.294 120.916 120.570 0.087 0.000 2.353 439 I HA 0.189 4.362 4.170 0.005 0.000 0.248 439 I C 1.176 177.310 176.117 0.028 0.000 1.119 439 I CA 0.850 62.182 61.300 0.052 0.000 1.417 439 I CB 0.026 38.056 38.000 0.049 0.000 1.078 439 I HN 0.382 nan 8.210 nan 0.000 0.421 440 M N 0.229 119.854 119.600 0.042 0.000 2.294 440 M HA 0.296 4.778 4.480 0.005 0.000 0.280 440 M C -1.829 174.497 176.300 0.043 0.000 1.085 440 M CA -0.503 54.786 55.300 -0.018 0.000 0.969 440 M CB 1.677 34.269 32.600 -0.013 0.000 1.770 440 M HN 0.216 nan 8.290 nan 0.000 0.485 441 H N 1.108 120.176 119.070 -0.004 0.000 3.037 441 H HA 0.525 5.084 4.556 0.004 0.000 0.355 441 H C -1.596 173.727 175.328 -0.008 0.000 1.263 441 H CA -1.046 54.998 56.048 -0.006 0.000 1.129 441 H CB 0.736 30.497 29.762 -0.003 0.000 1.861 441 H HN 0.643 nan 8.280 nan 0.000 0.546 442 E N 1.449 121.743 120.200 0.158 0.000 2.408 442 E HA 0.405 4.758 4.350 0.005 0.000 0.259 442 E C 0.417 177.137 176.600 0.200 0.000 1.110 442 E CA -0.261 56.200 56.400 0.103 0.000 0.929 442 E CB 0.584 30.323 29.700 0.066 0.000 0.971 442 E HN 1.250 nan 8.360 nan 0.000 0.438 443 G N 1.879 110.735 108.800 0.093 0.000 2.828 443 G HA2 -0.185 3.778 3.960 0.005 0.000 0.463 443 G HA3 -0.185 3.778 3.960 0.005 0.000 0.463 443 G C -2.434 172.531 174.900 0.108 0.000 1.394 443 G CA -0.458 44.700 45.100 0.097 0.000 0.862 443 G HN 0.662 nan 8.290 nan 0.000 0.540 444 P HA 0.568 nan 4.420 nan 0.000 0.274 444 P C 0.537 177.937 177.300 0.167 0.000 1.246 444 P CA 0.349 63.498 63.100 0.081 0.000 0.795 444 P CB 0.477 32.208 31.700 0.051 0.000 1.006 445 A N 0.000 122.885 122.820 0.109 0.000 2.254 445 A HA 0.000 4.323 4.320 0.005 0.000 0.244 445 A CA 0.000 52.119 52.037 0.137 0.000 0.836 445 A CB 0.000 19.041 19.000 0.068 0.000 0.831 445 A HN 0.000 nan 8.150 nan 0.000 0.486