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 3m83_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMAFFDLPLE ELKKYRPERY EEKDFDEFWE ETLAESEKFP LDPVFERMES DATA SEQUENCE HLKTVEAYDV TFSGYRGQRI KGWLLVPKLE EEKLPCVVQY IGYNGGRGFP DATA SEQUENCE HDWLFWPSMG YICFVMDTRG QGSGWLKGDT PDYPEGPVDP QYPGFMTRGI DATA SEQUENCE LDPRTYYYRR VFTDAVRAVE AAASFPQVDQ ERIVIAGGXQ GGGIALAVSA DATA SEQUENCE LSKKAKALLC DVPFLCHFRR AVQLVDTHPY AEITNFLKTH RDKEEIVFRT DATA SEQUENCE LSYFDGVNFA ARAKIPALFS VGLMDNICPP STVFAAYNYY AGPKEIRIYP DATA SEQUENCE YNNHEGGGSF QAVEQVKFLK KLFEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.367 175.328 0.064 0.000 0.993 0 H CA 0.000 56.081 56.048 0.055 0.000 1.023 0 H CB 0.000 29.800 29.762 0.063 0.000 1.292 1 M N 2.340 122.117 119.600 0.294 0.000 2.162 1 M HA 0.500 4.981 4.480 0.002 0.000 0.356 1 M C -0.032 176.419 176.300 0.252 0.000 1.303 1 M CA 0.148 55.580 55.300 0.221 0.000 1.116 1 M CB 0.413 33.126 32.600 0.188 0.000 1.632 1 M HN 0.652 nan 8.290 nan 0.000 0.469 2 A N 4.818 127.784 122.820 0.242 0.000 2.407 2 A HA 0.301 4.622 4.320 0.002 0.000 0.248 2 A C -0.364 177.405 177.584 0.309 0.000 1.082 2 A CA -0.518 51.669 52.037 0.249 0.000 0.785 2 A CB -0.142 18.982 19.000 0.206 0.000 1.020 2 A HN 0.843 nan 8.150 nan 0.000 0.489 3 F N 2.685 122.729 119.950 0.157 0.000 2.607 3 F HA 0.413 4.941 4.527 0.002 0.000 0.374 3 F C -0.292 175.652 175.800 0.241 0.000 1.104 3 F CA 0.409 58.489 58.000 0.134 0.000 1.296 3 F CB 0.042 39.069 39.000 0.045 0.000 1.085 3 F HN 0.515 nan 8.300 nan 0.000 0.584 4 F N 4.521 123.882 119.950 -0.982 0.000 2.628 4 F HA 0.472 5.000 4.527 0.002 0.000 0.309 4 F C -1.537 173.674 175.800 -0.981 0.000 1.108 4 F CA -1.234 56.302 58.000 -0.774 0.000 0.971 4 F CB 0.683 39.485 39.000 -0.331 0.000 1.279 4 F HN 0.394 nan 8.300 nan 0.000 0.441 5 D N 1.868 121.844 120.400 -0.707 0.000 2.627 5 D HA 0.503 5.144 4.640 0.002 0.000 0.259 5 D C -0.207 175.960 176.300 -0.221 0.000 1.164 5 D CA -0.590 53.101 54.000 -0.515 0.000 1.087 5 D CB 1.621 42.288 40.800 -0.221 0.000 1.217 5 D HN 0.745 nan 8.370 nan 0.000 0.630 6 L N 1.326 122.424 121.223 -0.209 0.000 2.529 6 L HA 0.095 4.436 4.340 0.002 0.000 0.287 6 L C -1.719 175.080 176.870 -0.119 0.000 1.241 6 L CA -1.048 53.694 54.840 -0.165 0.000 0.857 6 L CB -0.203 41.695 42.059 -0.268 0.000 1.113 6 L HN 0.283 nan 8.230 nan 0.000 0.504 7 P HA -0.067 nan 4.420 nan 0.000 0.268 7 P C 0.498 177.708 177.300 -0.150 0.000 1.208 7 P CA -0.382 62.663 63.100 -0.091 0.000 0.777 7 P CB 0.546 32.203 31.700 -0.073 0.000 0.875 8 L N 3.273 124.406 121.223 -0.150 0.000 2.043 8 L HA -0.262 4.079 4.340 0.002 0.000 0.212 8 L C 2.524 179.249 176.870 -0.242 0.000 1.075 8 L CA 2.825 57.533 54.840 -0.219 0.000 0.752 8 L CB -1.777 40.192 42.059 -0.151 0.000 0.891 8 L HN 0.526 nan 8.230 nan 0.000 0.432 9 E N -0.600 119.508 120.200 -0.154 0.000 2.110 9 E HA -0.261 4.090 4.350 0.002 0.000 0.193 9 E C 2.000 178.521 176.600 -0.131 0.000 0.988 9 E CA 1.604 57.930 56.400 -0.124 0.000 0.804 9 E CB -0.785 28.867 29.700 -0.080 0.000 0.745 9 E HN 0.778 nan 8.360 nan 0.000 0.458 10 E N -0.228 119.889 120.200 -0.137 0.000 2.072 10 E HA 0.010 4.361 4.350 0.002 0.000 0.190 10 E C 2.350 178.853 176.600 -0.163 0.000 0.982 10 E CA 0.769 57.096 56.400 -0.121 0.000 0.803 10 E CB -0.155 29.475 29.700 -0.116 0.000 0.755 10 E HN 0.484 nan 8.360 nan 0.000 0.453 11 L N 1.082 122.122 121.223 -0.306 0.000 2.043 11 L HA -0.251 4.090 4.340 0.002 0.000 0.212 11 L C 2.315 178.849 176.870 -0.559 0.000 1.075 11 L CA 1.426 55.962 54.840 -0.508 0.000 0.752 11 L CB -0.349 41.175 42.059 -0.892 0.000 0.891 11 L HN 0.045 nan 8.230 nan 0.000 0.432 12 K N 0.042 120.141 120.400 -0.503 0.000 2.360 12 K HA -0.144 4.176 4.320 0.002 0.000 0.201 12 K C 1.472 178.048 176.600 -0.039 0.000 1.046 12 K CA 1.044 57.199 56.287 -0.219 0.000 0.945 12 K CB 0.065 32.488 32.500 -0.129 0.000 0.750 12 K HN 0.342 nan 8.250 nan 0.000 0.464 13 K N -0.570 119.804 120.400 -0.043 0.000 2.374 13 K HA 0.036 4.357 4.320 0.002 0.000 0.202 13 K C -0.440 176.179 176.600 0.033 0.000 1.040 13 K CA -0.331 55.949 56.287 -0.012 0.000 1.085 13 K CB 0.402 32.891 32.500 -0.018 0.000 0.873 13 K HN -0.011 nan 8.250 nan 0.000 0.539 14 Y N 2.901 123.155 120.300 -0.078 0.000 2.637 14 Y HA 0.045 4.595 4.550 0.001 0.000 0.350 14 Y C -0.391 175.469 175.900 -0.065 0.000 1.069 14 Y CA -0.286 57.788 58.100 -0.043 0.000 1.397 14 Y CB 0.175 38.633 38.460 -0.003 0.000 1.163 14 Y HN -0.129 nan 8.280 nan 0.000 0.527 15 R N 7.621 127.889 120.500 -0.386 0.000 2.629 15 R HA 0.256 4.596 4.340 0.002 0.000 0.277 15 R C -2.526 173.576 176.300 -0.331 0.000 1.637 15 R CA -1.695 54.112 56.100 -0.488 0.000 1.663 15 R CB 0.596 30.594 30.300 -0.503 0.000 1.228 15 R HN 0.528 nan 8.270 nan 0.000 0.632 16 P HA -0.047 nan 4.420 nan 0.000 0.270 16 P C -0.413 176.843 177.300 -0.074 0.000 1.223 16 P CA -0.185 62.735 63.100 -0.300 0.000 0.785 16 P CB 0.847 32.289 31.700 -0.431 0.000 0.923 17 E N 1.952 122.130 120.200 -0.036 0.000 2.415 17 E HA -0.029 4.322 4.350 0.002 0.000 0.263 17 E C -0.176 176.376 176.600 -0.079 0.000 0.995 17 E CA -0.077 56.309 56.400 -0.024 0.000 0.915 17 E CB 0.387 30.079 29.700 -0.012 0.000 0.951 17 E HN 0.253 nan 8.360 nan 0.000 0.449 18 R N 3.010 123.417 120.500 -0.154 0.000 2.410 18 R HA 0.159 4.500 4.340 0.002 0.000 0.288 18 R C -0.794 175.456 176.300 -0.083 0.000 1.051 18 R CA -0.515 55.439 56.100 -0.242 0.000 1.021 18 R CB 0.752 30.761 30.300 -0.484 0.000 1.032 18 R HN 0.460 nan 8.270 nan 0.000 0.481 19 Y N 2.934 123.121 120.300 -0.188 0.000 2.331 19 Y HA 0.267 4.818 4.550 0.002 0.000 0.334 19 Y C -0.921 174.867 175.900 -0.187 0.000 0.960 19 Y CA -1.037 56.975 58.100 -0.146 0.000 1.130 19 Y CB 0.958 39.371 38.460 -0.078 0.000 1.164 19 Y HN 0.708 nan 8.280 nan 0.000 0.458 20 E N 3.974 123.785 120.200 -0.648 0.000 2.413 20 E HA 0.388 4.739 4.350 0.002 0.000 0.277 20 E C -1.336 174.939 176.600 -0.540 0.000 0.958 20 E CA -1.094 54.819 56.400 -0.811 0.000 0.779 20 E CB 1.753 31.063 29.700 -0.651 0.000 1.278 20 E HN 0.428 nan 8.360 nan 0.000 0.456 21 E N 1.179 121.046 120.200 -0.554 0.000 2.374 21 E HA 0.083 4.434 4.350 0.002 0.000 0.260 21 E C 0.224 176.764 176.600 -0.101 0.000 1.101 21 E CA -0.279 55.969 56.400 -0.252 0.000 0.907 21 E CB 1.076 30.608 29.700 -0.280 0.000 1.014 21 E HN 0.470 nan 8.360 nan 0.000 0.427 22 K N 0.846 121.242 120.400 -0.006 0.000 2.209 22 K HA -0.139 4.182 4.320 0.002 0.000 0.204 22 K C 0.812 177.458 176.600 0.077 0.000 1.048 22 K CA 1.313 57.617 56.287 0.028 0.000 0.940 22 K CB 0.047 32.570 32.500 0.038 0.000 0.729 22 K HN 0.394 nan 8.250 nan 0.000 0.451 23 D N -0.840 119.631 120.400 0.117 0.000 2.395 23 D HA -0.067 4.574 4.640 0.002 0.000 0.226 23 D C 1.241 177.713 176.300 0.288 0.000 1.146 23 D CA -0.327 53.783 54.000 0.182 0.000 0.830 23 D CB -0.543 40.363 40.800 0.176 0.000 0.958 23 D HN 0.085 nan 8.370 nan 0.000 0.501 24 F N 1.921 121.918 119.950 0.080 0.000 2.065 24 F HA -0.239 4.289 4.527 0.002 0.000 0.298 24 F C 1.595 177.590 175.800 0.325 0.000 1.112 24 F CA 1.850 59.929 58.000 0.133 0.000 1.212 24 F CB 0.066 39.008 39.000 -0.098 0.000 0.975 24 F HN -0.115 nan 8.300 nan 0.000 0.476 25 D N -0.058 120.635 120.400 0.489 0.000 2.117 25 D HA -0.147 4.494 4.640 0.002 0.000 0.198 25 D C 2.044 178.501 176.300 0.262 0.000 0.982 25 D CA 1.583 55.821 54.000 0.397 0.000 0.828 25 D CB -0.249 40.727 40.800 0.293 0.000 0.967 25 D HN 0.422 nan 8.370 nan 0.000 0.464 26 E N 0.403 120.723 120.200 0.200 0.000 2.077 26 E HA -0.139 4.212 4.350 0.002 0.000 0.193 26 E C 1.783 178.431 176.600 0.081 0.000 0.989 26 E CA 0.371 56.848 56.400 0.129 0.000 0.800 26 E CB -0.399 29.367 29.700 0.111 0.000 0.746 26 E HN 0.235 nan 8.360 nan 0.000 0.452 27 F N -0.373 119.528 119.950 -0.080 0.000 2.091 27 F HA -0.241 4.286 4.527 0.001 0.000 0.299 27 F C 1.573 177.145 175.800 -0.380 0.000 1.103 27 F CA 1.726 59.545 58.000 -0.301 0.000 1.228 27 F CB -0.373 38.337 39.000 -0.484 0.000 0.984 27 F HN 0.056 nan 8.300 nan 0.000 0.477 28 W N 0.704 121.955 121.300 -0.083 0.000 2.418 28 W HA -0.031 4.629 4.660 0.001 0.000 0.292 28 W C 2.452 178.922 176.519 -0.082 0.000 1.213 28 W CA 1.145 58.417 57.345 -0.122 0.000 1.283 28 W CB -0.536 28.941 29.460 0.029 0.000 1.119 28 W HN 0.012 nan 8.180 nan 0.000 0.542 29 E N 0.502 120.803 120.200 0.169 0.000 2.058 29 E HA -0.247 4.104 4.350 0.002 0.000 0.194 29 E C 1.811 178.421 176.600 0.017 0.000 0.997 29 E CA 1.800 58.260 56.400 0.099 0.000 0.801 29 E CB -0.252 29.502 29.700 0.090 0.000 0.746 29 E HN 0.401 nan 8.360 nan 0.000 0.450 30 E N -0.121 120.044 120.200 -0.058 0.000 2.072 30 E HA -0.134 4.216 4.350 0.002 0.000 0.191 30 E C 2.184 178.697 176.600 -0.144 0.000 0.985 30 E CA 1.422 57.761 56.400 -0.102 0.000 0.801 30 E CB -0.041 29.582 29.700 -0.128 0.000 0.750 30 E HN 0.185 nan 8.360 nan 0.000 0.452 31 T N 1.729 116.128 114.554 -0.259 0.000 2.684 31 T HA -0.140 4.211 4.350 0.002 0.000 0.267 31 T C 1.976 176.664 174.700 -0.019 0.000 1.036 31 T CA 0.921 62.891 62.100 -0.217 0.000 1.148 31 T CB -0.202 68.423 68.868 -0.405 0.000 0.863 31 T HN 0.081 nan 8.240 nan 0.000 0.436 32 L N 0.615 121.877 121.223 0.065 0.000 2.056 32 L HA -0.029 4.312 4.340 0.002 0.000 0.207 32 L C 3.094 179.991 176.870 0.045 0.000 1.078 32 L CA 1.091 55.989 54.840 0.096 0.000 0.749 32 L CB -0.731 41.405 42.059 0.128 0.000 0.901 32 L HN 0.244 nan 8.230 nan 0.000 0.433 33 A N 0.145 122.978 122.820 0.020 0.000 1.908 33 A HA -0.243 4.078 4.320 0.002 0.000 0.218 33 A C 2.153 179.732 177.584 -0.009 0.000 1.181 33 A CA 1.812 53.851 52.037 0.004 0.000 0.627 33 A CB -0.484 18.512 19.000 -0.006 0.000 0.818 33 A HN 0.448 nan 8.150 nan 0.000 0.445 34 E N -0.290 119.894 120.200 -0.027 0.000 2.077 34 E HA -0.123 4.228 4.350 0.002 0.000 0.193 34 E C 2.229 178.856 176.600 0.045 0.000 0.989 34 E CA 1.410 57.795 56.400 -0.026 0.000 0.800 34 E CB -0.136 29.524 29.700 -0.066 0.000 0.746 34 E HN 0.576 nan 8.360 nan 0.000 0.452 35 S N 0.569 116.283 115.700 0.023 0.000 2.436 35 S HA -0.081 4.390 4.470 0.002 0.000 0.228 35 S C 1.600 176.298 174.600 0.163 0.000 1.014 35 S CA 0.564 58.809 58.200 0.076 0.000 0.950 35 S CB -0.012 63.172 63.200 -0.028 0.000 0.784 35 S HN 0.232 nan 8.310 nan 0.000 0.504 36 E N 1.138 121.392 120.200 0.090 0.000 2.338 36 E HA -0.031 4.320 4.350 0.002 0.000 0.197 36 E C 1.674 178.296 176.600 0.037 0.000 1.007 36 E CA 0.561 57.003 56.400 0.069 0.000 0.849 36 E CB 0.047 29.770 29.700 0.039 0.000 0.774 36 E HN 0.389 nan 8.360 nan 0.000 0.506 37 K N 0.064 120.456 120.400 -0.012 0.000 2.362 37 K HA -0.050 4.271 4.320 0.002 0.000 0.200 37 K C -0.094 176.334 176.600 -0.287 0.000 1.046 37 K CA 0.469 56.653 56.287 -0.173 0.000 0.952 37 K CB 0.059 32.378 32.500 -0.302 0.000 0.753 37 K HN 0.028 nan 8.250 nan 0.000 0.466 38 F N 1.569 121.483 119.950 -0.059 0.000 2.404 38 F HA 0.249 4.778 4.527 0.002 0.000 0.339 38 F C -1.982 173.800 175.800 -0.030 0.000 1.105 38 F CA -3.344 54.623 58.000 -0.055 0.000 1.087 38 F CB 0.284 39.237 39.000 -0.079 0.000 1.143 38 F HN -0.195 nan 8.300 nan 0.000 0.491 39 P HA 0.015 nan 4.420 nan 0.000 0.268 39 P C 0.707 178.070 177.300 0.106 0.000 1.204 39 P CA -0.219 62.935 63.100 0.089 0.000 0.768 39 P CB 0.788 32.524 31.700 0.059 0.000 0.842 40 L N 2.842 124.124 121.223 0.098 0.000 2.083 40 L HA -0.138 4.203 4.340 0.002 0.000 0.209 40 L C 0.533 177.471 176.870 0.113 0.000 1.083 40 L CA 1.668 56.581 54.840 0.122 0.000 0.752 40 L CB -1.181 40.947 42.059 0.114 0.000 0.899 40 L HN 0.487 nan 8.230 nan 0.000 0.433 41 D N -0.378 120.072 120.400 0.083 0.000 2.740 41 D HA -0.141 4.500 4.640 0.002 0.000 0.231 41 D C -2.137 174.197 176.300 0.057 0.000 1.194 41 D CA 0.533 54.571 54.000 0.062 0.000 0.673 41 D CB -0.558 40.267 40.800 0.043 0.000 0.995 41 D HN 0.329 nan 8.370 nan 0.000 0.411 42 P HA 0.156 nan 4.420 nan 0.000 0.276 42 P C -0.456 176.784 177.300 -0.099 0.000 1.235 42 P CA -0.328 62.764 63.100 -0.013 0.000 0.772 42 P CB 1.317 33.045 31.700 0.046 0.000 0.871 43 V N 4.818 124.588 119.914 -0.241 0.000 2.487 43 V HA 0.399 4.520 4.120 0.002 0.000 0.298 43 V C -0.377 175.539 176.094 -0.296 0.000 1.028 43 V CA -0.363 61.856 62.300 -0.135 0.000 0.860 43 V CB 1.062 32.863 31.823 -0.036 0.000 0.991 43 V HN 0.327 nan 8.190 nan 0.000 0.427 44 F N 2.449 122.506 119.950 0.179 0.000 2.427 44 F HA 0.560 5.088 4.527 0.001 0.000 0.348 44 F C 0.432 176.437 175.800 0.342 0.000 1.125 44 F CA -0.532 57.609 58.000 0.235 0.000 0.989 44 F CB 1.683 40.797 39.000 0.191 0.000 1.165 44 F HN 0.429 nan 8.300 nan 0.000 0.442 45 E N 2.312 122.801 120.200 0.482 0.000 2.186 45 E HA 0.320 4.671 4.350 0.002 0.000 0.255 45 E C -0.580 176.187 176.600 0.279 0.000 0.881 45 E CA -1.188 55.414 56.400 0.338 0.000 0.752 45 E CB 1.377 31.194 29.700 0.195 0.000 1.176 45 E HN 0.330 nan 8.360 nan 0.000 0.421 46 R N 3.132 123.720 120.500 0.147 0.000 2.537 46 R HA 0.044 4.385 4.340 0.002 0.000 0.281 46 R C -0.663 175.578 176.300 -0.098 0.000 0.988 46 R CA 0.580 56.512 56.100 -0.280 0.000 1.077 46 R CB 0.076 30.204 30.300 -0.286 0.000 0.932 46 R HN 0.445 nan 8.270 nan 0.000 0.409 47 M N 0.912 120.442 119.600 -0.118 0.000 2.724 47 M HA 0.470 4.951 4.480 0.002 0.000 0.310 47 M C -0.399 175.857 176.300 -0.074 0.000 1.217 47 M CA -0.780 54.498 55.300 -0.036 0.000 0.894 47 M CB 1.439 34.070 32.600 0.052 0.000 1.719 47 M HN 0.474 nan 8.290 nan 0.000 0.479 48 E N 0.825 120.994 120.200 -0.052 0.000 2.290 48 E HA 0.429 4.780 4.350 0.002 0.000 0.277 48 E C -1.190 175.345 176.600 -0.108 0.000 1.035 48 E CA -0.072 56.277 56.400 -0.085 0.000 0.873 48 E CB 0.681 30.336 29.700 -0.075 0.000 1.029 48 E HN 0.697 nan 8.360 nan 0.000 0.419 49 S N 2.586 118.198 115.700 -0.146 0.000 2.550 49 S HA 0.230 4.701 4.470 0.002 0.000 0.270 49 S C -0.404 174.088 174.600 -0.179 0.000 1.145 49 S CA -0.642 57.476 58.200 -0.137 0.000 0.852 49 S CB 0.949 64.103 63.200 -0.076 0.000 1.119 49 S HN 0.711 nan 8.310 nan 0.000 0.465 50 H N 1.571 120.614 119.070 -0.045 0.000 2.551 50 H HA 0.353 4.910 4.556 0.001 0.000 0.266 50 H C 0.146 175.444 175.328 -0.051 0.000 0.977 50 H CA 0.275 56.292 56.048 -0.053 0.000 1.163 50 H CB 0.043 29.759 29.762 -0.075 0.000 1.381 50 H HN 0.261 nan 8.280 nan 0.000 0.581 51 L N 1.354 122.606 121.223 0.049 0.000 2.499 51 L HA -0.049 4.291 4.340 0.002 0.000 0.273 51 L C 1.067 177.943 176.870 0.011 0.000 1.195 51 L CA 0.211 55.065 54.840 0.023 0.000 0.882 51 L CB 0.708 42.777 42.059 0.017 0.000 1.133 51 L HN 0.211 nan 8.230 nan 0.000 0.483 52 K N 0.690 121.097 120.400 0.012 0.000 2.399 52 K HA 0.074 4.395 4.320 0.002 0.000 0.196 52 K C 1.578 178.185 176.600 0.011 0.000 1.117 52 K CA 0.827 57.120 56.287 0.008 0.000 0.965 52 K CB 0.520 33.025 32.500 0.007 0.000 0.983 52 K HN 0.765 nan 8.250 nan 0.000 0.531 53 T N -1.679 112.884 114.554 0.016 0.000 3.086 53 T HA 0.248 4.599 4.350 0.002 0.000 0.250 53 T C 0.565 175.286 174.700 0.035 0.000 1.074 53 T CA -0.219 61.894 62.100 0.021 0.000 0.988 53 T CB 0.244 69.121 68.868 0.016 0.000 0.988 53 T HN -0.231 nan 8.240 nan 0.000 0.530 54 V N 1.081 121.017 119.914 0.037 0.000 2.888 54 V HA 0.402 4.523 4.120 0.002 0.000 0.309 54 V C -1.136 174.982 176.094 0.039 0.000 1.114 54 V CA -1.128 61.205 62.300 0.054 0.000 0.940 54 V CB 2.551 34.413 31.823 0.064 0.000 1.021 54 V HN 0.331 nan 8.190 nan 0.000 0.426 55 E N 2.625 122.864 120.200 0.064 0.000 2.174 55 E HA 0.679 5.030 4.350 0.002 0.000 0.282 55 E C -0.343 176.274 176.600 0.028 0.000 0.992 55 E CA -0.356 56.057 56.400 0.022 0.000 0.803 55 E CB 1.828 31.591 29.700 0.106 0.000 1.090 55 E HN 0.812 nan 8.360 nan 0.000 0.396 56 A N 3.746 126.508 122.820 -0.098 0.000 2.304 56 A HA 0.550 4.871 4.320 0.002 0.000 0.323 56 A C -1.450 176.063 177.584 -0.118 0.000 1.195 56 A CA -0.498 51.522 52.037 -0.028 0.000 0.826 56 A CB 0.345 19.296 19.000 -0.081 0.000 1.184 56 A HN 0.547 nan 8.150 nan 0.000 0.496 57 Y N 0.744 121.129 120.300 0.141 0.000 2.376 57 Y HA 0.360 4.911 4.550 0.002 0.000 0.340 57 Y C 0.079 176.179 175.900 0.333 0.000 0.965 57 Y CA -1.001 57.228 58.100 0.215 0.000 1.078 57 Y CB 1.629 40.224 38.460 0.225 0.000 1.193 57 Y HN 0.738 nan 8.280 nan 0.000 0.452 58 D N 2.284 122.953 120.400 0.448 0.000 2.383 58 D HA 0.281 4.922 4.640 0.002 0.000 0.252 58 D C -0.902 175.471 176.300 0.122 0.000 1.166 58 D CA 0.314 54.496 54.000 0.304 0.000 0.879 58 D CB 0.863 41.797 40.800 0.223 0.000 1.164 58 D HN 0.249 nan 8.370 nan 0.000 0.462 59 V N 3.660 123.520 119.914 -0.088 0.000 2.581 59 V HA 0.554 4.675 4.120 0.002 0.000 0.303 59 V C 0.286 176.271 176.094 -0.180 0.000 1.041 59 V CA -0.590 61.584 62.300 -0.209 0.000 0.907 59 V CB 2.037 33.627 31.823 -0.387 0.000 0.994 59 V HN 0.653 nan 8.190 nan 0.000 0.442 60 T N 5.186 119.657 114.554 -0.138 0.000 2.921 60 T HA 0.789 5.140 4.350 0.002 0.000 0.297 60 T C -0.873 173.845 174.700 0.030 0.000 1.013 60 T CA -0.344 61.704 62.100 -0.087 0.000 0.990 60 T CB 1.388 70.193 68.868 -0.104 0.000 1.023 60 T HN 0.639 nan 8.240 nan 0.000 0.447 61 F N -0.998 118.893 119.950 -0.098 0.000 2.662 61 F HA 0.814 5.342 4.527 0.001 0.000 0.312 61 F C -0.759 175.020 175.800 -0.035 0.000 1.113 61 F CA -1.258 56.710 58.000 -0.054 0.000 0.951 61 F CB 0.969 39.971 39.000 0.003 0.000 1.344 61 F HN 0.337 nan 8.300 nan 0.000 0.462 62 S N 1.085 116.783 115.700 -0.003 0.000 2.465 62 S HA 0.599 5.070 4.470 0.002 0.000 0.279 62 S C 0.403 174.988 174.600 -0.024 0.000 1.201 62 S CA -0.050 58.087 58.200 -0.105 0.000 1.053 62 S CB 0.795 63.987 63.200 -0.014 0.000 0.953 62 S HN 1.083 nan 8.310 nan 0.000 0.488 63 G N 1.463 110.160 108.800 -0.171 0.000 3.387 63 G HA2 0.238 4.199 3.960 0.002 0.000 0.195 63 G HA3 0.238 4.199 3.960 0.002 0.000 0.195 63 G C -0.499 174.411 174.900 0.016 0.000 1.853 63 G CA -0.399 44.708 45.100 0.010 0.000 0.879 63 G HN 0.620 nan 8.290 nan 0.000 0.651 64 Y N 2.089 122.331 120.300 -0.096 0.000 2.650 64 Y HA 0.247 4.798 4.550 0.001 0.000 0.331 64 Y C 1.262 177.007 175.900 -0.259 0.000 1.165 64 Y CA 0.255 58.289 58.100 -0.110 0.000 1.473 64 Y CB 0.098 38.507 38.460 -0.086 0.000 1.224 64 Y HN 0.494 nan 8.280 nan 0.000 0.533 65 R N 4.221 124.260 120.500 -0.770 0.000 3.405 65 R HA -0.244 4.097 4.340 0.002 0.000 0.258 65 R C 1.068 176.473 176.300 -1.492 0.000 1.030 65 R CA 0.803 56.287 56.100 -1.027 0.000 0.691 65 R CB -2.103 27.670 30.300 -0.877 0.000 1.093 65 R HN 1.305 nan 8.270 nan 0.000 0.448 66 G N -0.542 107.586 108.800 -1.121 0.000 2.184 66 G HA2 -0.382 3.579 3.960 0.002 0.000 0.264 66 G HA3 -0.382 3.579 3.960 0.002 0.000 0.264 66 G C 0.149 174.740 174.900 -0.515 0.000 0.975 66 G CA 0.696 45.305 45.100 -0.819 0.000 0.642 66 G HN 0.528 nan 8.290 nan 0.000 0.536 67 Q N 0.217 119.727 119.800 -0.483 0.000 2.352 67 Q HA 0.442 4.783 4.340 0.002 0.000 0.260 67 Q C 0.383 176.199 176.000 -0.305 0.000 0.976 67 Q CA -0.187 55.356 55.803 -0.433 0.000 0.881 67 Q CB 0.568 29.081 28.738 -0.375 0.000 1.235 67 Q HN 0.166 nan 8.270 nan 0.000 0.419 68 R N 2.530 122.882 120.500 -0.247 0.000 2.202 68 R HA 0.344 4.685 4.340 0.002 0.000 0.334 68 R C -0.446 175.690 176.300 -0.272 0.000 1.036 68 R CA -0.333 55.618 56.100 -0.248 0.000 0.878 68 R CB 0.302 30.503 30.300 -0.165 0.000 1.067 68 R HN 0.521 nan 8.270 nan 0.000 0.457 69 I N 3.201 123.461 120.570 -0.516 0.000 2.437 69 I HA 0.305 4.476 4.170 0.002 0.000 0.298 69 I C 0.706 176.568 176.117 -0.426 0.000 0.984 69 I CA -0.949 60.032 61.300 -0.531 0.000 1.214 69 I CB 1.259 38.736 38.000 -0.872 0.000 1.365 69 I HN 0.132 nan 8.210 nan 0.000 0.469 70 K N 3.264 123.500 120.400 -0.274 0.000 2.090 70 K HA 0.796 5.117 4.320 0.002 0.000 0.250 70 K C 0.253 176.692 176.600 -0.268 0.000 1.004 70 K CA -0.452 55.666 56.287 -0.282 0.000 0.919 70 K CB 1.687 33.976 32.500 -0.352 0.000 1.045 70 K HN 0.932 nan 8.250 nan 0.000 0.471 71 G N -0.224 108.301 108.800 -0.459 0.000 2.548 71 G HA2 0.519 4.480 3.960 0.002 0.000 0.301 71 G HA3 0.519 4.480 3.960 0.002 0.000 0.301 71 G C -1.982 172.443 174.900 -0.792 0.000 1.349 71 G CA -0.926 43.812 45.100 -0.603 0.000 0.792 71 G HN 0.458 nan 8.290 nan 0.000 0.481 72 W N -0.750 120.343 121.300 -0.346 0.000 2.761 72 W HA 0.696 5.356 4.660 0.001 0.000 0.340 72 W C -0.657 175.661 176.519 -0.334 0.000 1.072 72 W CA -0.944 56.262 57.345 -0.231 0.000 1.215 72 W CB 2.476 31.869 29.460 -0.112 0.000 1.420 72 W HN 0.431 nan 8.180 nan 0.000 0.519 73 L N 3.923 125.223 121.223 0.129 0.000 2.349 73 L HA 0.586 4.927 4.340 0.002 0.000 0.278 73 L C -1.150 175.807 176.870 0.145 0.000 0.996 73 L CA -0.536 54.315 54.840 0.018 0.000 0.825 73 L CB 0.797 42.784 42.059 -0.121 0.000 1.243 73 L HN 0.323 nan 8.230 nan 0.000 0.412 74 L N 6.168 127.453 121.223 0.104 0.000 2.325 74 L HA 0.627 4.968 4.340 0.002 0.000 0.281 74 L C -0.929 176.000 176.870 0.098 0.000 1.004 74 L CA -0.926 53.996 54.840 0.136 0.000 0.823 74 L CB 1.741 43.900 42.059 0.165 0.000 1.236 74 L HN 0.255 nan 8.230 nan 0.000 0.415 75 V N 4.315 124.299 119.914 0.116 0.000 2.378 75 V HA 0.373 4.494 4.120 0.002 0.000 0.288 75 V C -2.061 174.102 176.094 0.114 0.000 1.016 75 V CA -1.761 60.597 62.300 0.097 0.000 0.840 75 V CB 1.668 33.562 31.823 0.120 0.000 0.994 75 V HN 0.573 nan 8.190 nan 0.000 0.431 76 P HA 0.186 nan 4.420 nan 0.000 0.271 76 P C -0.627 176.717 177.300 0.073 0.000 1.216 76 P CA -0.419 62.731 63.100 0.084 0.000 0.776 76 P CB 0.809 32.558 31.700 0.083 0.000 0.881 77 K N 3.305 123.740 120.400 0.059 0.000 2.127 77 K HA 0.305 4.626 4.320 0.002 0.000 0.261 77 K C -0.098 176.524 176.600 0.037 0.000 1.129 77 K CA -0.004 56.313 56.287 0.051 0.000 0.993 77 K CB -0.395 32.130 32.500 0.040 0.000 1.410 77 K HN 0.452 nan 8.250 nan 0.000 0.380 78 L N 0.429 121.674 121.223 0.036 0.000 2.333 78 L HA 0.163 4.504 4.340 0.002 0.000 0.263 78 L C 1.451 178.331 176.870 0.017 0.000 1.014 78 L CA -0.671 54.182 54.840 0.022 0.000 0.820 78 L CB 2.053 44.121 42.059 0.016 0.000 1.352 78 L HN 0.251 nan 8.230 nan 0.000 0.421 79 E N -0.591 119.614 120.200 0.008 0.000 2.150 79 E HA -0.121 4.230 4.350 0.002 0.000 0.193 79 E C 0.447 177.046 176.600 -0.002 0.000 0.985 79 E CA 0.477 56.880 56.400 0.004 0.000 0.814 79 E CB 0.003 29.703 29.700 0.001 0.000 0.752 79 E HN 0.596 nan 8.360 nan 0.000 0.466 80 E N 0.303 120.498 120.200 -0.008 0.000 2.502 80 E HA -0.098 4.253 4.350 0.002 0.000 0.261 80 E C 0.889 177.479 176.600 -0.016 0.000 0.974 80 E CA 0.293 56.682 56.400 -0.019 0.000 0.936 80 E CB 0.672 30.353 29.700 -0.032 0.000 0.926 80 E HN 0.081 nan 8.360 nan 0.000 0.459 81 E N 3.130 123.316 120.200 -0.023 0.000 2.230 81 E HA 0.001 4.352 4.350 0.002 0.000 0.192 81 E C -0.285 176.295 176.600 -0.033 0.000 0.987 81 E CA 0.744 57.129 56.400 -0.025 0.000 0.841 81 E CB 0.372 30.054 29.700 -0.031 0.000 0.783 81 E HN 0.279 nan 8.360 nan 0.000 0.481 82 K N 0.274 120.647 120.400 -0.044 0.000 2.376 82 K HA 0.516 4.837 4.320 0.002 0.000 0.257 82 K C -0.661 175.897 176.600 -0.069 0.000 0.939 82 K CA -0.335 55.920 56.287 -0.055 0.000 0.809 82 K CB 1.980 34.438 32.500 -0.069 0.000 1.121 82 K HN 0.095 nan 8.250 nan 0.000 0.425 83 L N 3.840 125.024 121.223 -0.065 0.000 2.333 83 L HA 0.541 4.882 4.340 0.002 0.000 0.269 83 L C -2.149 174.633 176.870 -0.146 0.000 1.010 83 L CA -2.217 52.561 54.840 -0.103 0.000 0.818 83 L CB 2.170 44.196 42.059 -0.055 0.000 1.306 83 L HN 0.374 nan 8.230 nan 0.000 0.430 84 P HA 0.084 nan 4.420 nan 0.000 0.274 84 P C -1.204 176.070 177.300 -0.044 0.000 1.246 84 P CA -0.460 62.484 63.100 -0.260 0.000 0.795 84 P CB 1.445 32.837 31.700 -0.513 0.000 1.006 85 C N 1.772 121.112 119.300 0.066 0.000 2.535 85 C HA 0.509 4.970 4.460 0.002 0.000 0.319 85 C C -0.804 174.214 174.990 0.046 0.000 1.171 85 C CA -0.362 58.708 59.018 0.088 0.000 1.394 85 C CB 0.714 28.455 27.740 0.001 0.000 1.990 85 C HN 0.337 nan 8.230 nan 0.000 0.466 86 V N 6.617 126.505 119.914 -0.044 0.000 2.370 86 V HA 0.378 4.498 4.120 0.002 0.000 0.283 86 V C 0.001 175.978 176.094 -0.194 0.000 1.023 86 V CA -0.378 61.754 62.300 -0.280 0.000 0.857 86 V CB 1.550 32.904 31.823 -0.783 0.000 0.985 86 V HN 0.727 nan 8.190 nan 0.000 0.443 87 V N 5.120 124.886 119.914 -0.246 0.000 2.389 87 V HA 0.299 4.420 4.120 0.002 0.000 0.264 87 V C 0.089 175.862 176.094 -0.534 0.000 1.049 87 V CA -0.352 61.741 62.300 -0.345 0.000 0.932 87 V CB 1.116 32.675 31.823 -0.439 0.000 1.011 87 V HN 0.946 nan 8.190 nan 0.000 0.475 88 Q N 4.807 124.337 119.800 -0.449 0.000 2.314 88 Q HA 0.472 4.813 4.340 0.002 0.000 0.259 88 Q C -1.439 174.278 176.000 -0.472 0.000 0.951 88 Q CA -0.247 55.330 55.803 -0.377 0.000 0.909 88 Q CB 1.012 29.642 28.738 -0.180 0.000 1.236 88 Q HN 0.631 nan 8.270 nan 0.000 0.444 89 Y N 2.900 123.213 120.300 0.021 0.000 2.453 89 Y HA 0.563 5.114 4.550 0.001 0.000 0.326 89 Y C 0.052 176.032 175.900 0.133 0.000 1.186 89 Y CA -0.970 57.165 58.100 0.058 0.000 1.200 89 Y CB 1.056 39.562 38.460 0.075 0.000 1.247 89 Y HN 0.471 nan 8.280 nan 0.000 0.482 90 I N 0.980 121.754 120.570 0.340 0.000 2.562 90 I HA 0.518 4.688 4.170 0.002 0.000 0.301 90 I C 0.716 177.094 176.117 0.435 0.000 1.003 90 I CA -1.068 60.466 61.300 0.390 0.000 1.127 90 I CB 1.746 39.923 38.000 0.296 0.000 1.304 90 I HN 0.770 nan 8.210 nan 0.000 0.446 91 G N 2.559 111.704 108.800 0.576 0.000 2.636 91 G HA2 0.073 4.034 3.960 0.002 0.000 0.246 91 G HA3 0.073 4.034 3.960 0.002 0.000 0.246 91 G C -0.779 174.473 174.900 0.587 0.000 1.216 91 G CA -0.098 45.329 45.100 0.545 0.000 0.854 91 G HN 0.506 nan 8.290 nan 0.000 0.572 92 Y N 0.838 121.342 120.300 0.341 0.000 2.811 92 Y HA -0.086 4.466 4.550 0.002 0.000 0.334 92 Y C 1.480 177.595 175.900 0.359 0.000 1.247 92 Y CA 1.390 59.650 58.100 0.267 0.000 1.526 92 Y CB 0.338 38.863 38.460 0.109 0.000 1.284 92 Y HN 0.717 nan 8.280 nan 0.000 0.586 93 N N 1.546 120.132 118.700 -0.191 0.000 2.800 93 N HA -0.175 4.566 4.740 0.002 0.000 0.250 93 N C -0.233 175.150 175.510 -0.211 0.000 1.078 93 N CA 1.163 54.147 53.050 -0.109 0.000 0.804 93 N CB -1.206 37.377 38.487 0.160 0.000 1.135 93 N HN 0.853 nan 8.380 nan 0.000 0.565 94 G N -1.894 106.736 108.800 -0.284 0.000 2.597 94 G HA2 0.804 4.765 3.960 0.002 0.000 0.317 94 G HA3 0.804 4.765 3.960 0.002 0.000 0.317 94 G C 0.240 174.915 174.900 -0.375 0.000 1.230 94 G CA 0.113 44.758 45.100 -0.758 0.000 0.996 94 G HN 0.371 nan 8.290 nan 0.000 0.490 95 G N -1.574 107.013 108.800 -0.355 0.000 2.749 95 G HA2 0.464 4.425 3.960 0.002 0.000 0.300 95 G HA3 0.464 4.425 3.960 0.002 0.000 0.300 95 G C 0.668 175.556 174.900 -0.020 0.000 1.352 95 G CA -0.170 44.827 45.100 -0.170 0.000 0.789 95 G HN 0.757 nan 8.290 nan 0.000 0.509 96 R N -0.592 119.894 120.500 -0.023 0.000 2.237 96 R HA 0.295 4.636 4.340 0.002 0.000 0.219 96 R C 1.519 178.147 176.300 0.547 0.000 1.080 96 R CA 1.157 57.330 56.100 0.122 0.000 0.995 96 R CB -0.626 29.482 30.300 -0.321 0.000 0.875 96 R HN 1.651 nan 8.270 nan 0.000 0.462 97 G N 0.868 109.805 108.800 0.227 0.000 2.596 97 G HA2 -0.349 3.612 3.960 0.002 0.000 0.295 97 G HA3 -0.349 3.612 3.960 0.002 0.000 0.295 97 G C -0.284 174.680 174.900 0.108 0.000 1.240 97 G CA 0.518 45.666 45.100 0.080 0.000 0.985 97 G HN 0.262 nan 8.290 nan 0.000 0.555 98 F N 1.376 121.380 119.950 0.091 0.000 2.483 98 F HA 0.559 5.086 4.527 0.000 0.000 0.329 98 F C -0.956 174.535 175.800 -0.515 0.000 1.064 98 F CA -1.574 56.276 58.000 -0.250 0.000 0.986 98 F CB 1.540 40.211 39.000 -0.548 0.000 1.218 98 F HN 0.138 nan 8.300 nan 0.000 0.484 99 P HA -0.208 nan 4.420 nan 0.000 0.216 99 P C 1.297 178.532 177.300 -0.107 0.000 1.150 99 P CA 1.786 64.522 63.100 -0.607 0.000 0.843 99 P CB -0.330 30.990 31.700 -0.633 0.000 0.787 100 H N -1.785 117.253 119.070 -0.053 0.000 2.563 100 H HA 0.047 4.604 4.556 0.001 0.000 0.272 100 H C 0.455 175.747 175.328 -0.060 0.000 1.005 100 H CA 0.603 56.629 56.048 -0.037 0.000 1.171 100 H CB -0.672 29.044 29.762 -0.077 0.000 1.351 100 H HN 0.138 nan 8.280 nan 0.000 0.602 101 D N 0.370 120.574 120.400 -0.326 0.000 2.363 101 D HA -0.059 4.582 4.640 0.002 0.000 0.220 101 D C -0.072 175.797 176.300 -0.718 0.000 0.994 101 D CA 0.449 54.126 54.000 -0.537 0.000 0.890 101 D CB -0.142 40.212 40.800 -0.743 0.000 0.906 101 D HN 0.610 nan 8.370 nan 0.000 0.530 102 W N 0.609 121.970 121.300 0.101 0.000 1.433 102 W HA 0.352 5.013 4.660 0.001 0.000 0.307 102 W C 1.043 177.662 176.519 0.166 0.000 0.846 102 W CA -0.380 57.061 57.345 0.161 0.000 2.535 102 W CB -0.294 29.278 29.460 0.187 0.000 1.570 102 W HN -0.206 nan 8.180 nan 0.000 0.544 103 L N 0.143 121.507 121.223 0.236 0.000 2.492 103 L HA -0.024 4.317 4.340 0.002 0.000 0.223 103 L C 2.265 179.224 176.870 0.149 0.000 1.132 103 L CA 0.674 55.619 54.840 0.176 0.000 0.850 103 L CB -0.367 41.752 42.059 0.101 0.000 0.966 103 L HN 0.193 nan 8.230 nan 0.000 0.454 104 F N 0.418 120.380 119.950 0.021 0.000 2.026 104 F HA -0.244 4.284 4.527 0.001 0.000 0.296 104 F C 2.046 177.742 175.800 -0.172 0.000 1.133 104 F CA 1.791 59.693 58.000 -0.162 0.000 1.188 104 F CB -0.387 38.404 39.000 -0.348 0.000 0.968 104 F HN -0.041 nan 8.300 nan 0.000 0.476 105 W N 0.629 122.071 121.300 0.237 0.000 2.355 105 W HA -0.106 4.554 4.660 0.001 0.000 0.309 105 W C -0.438 176.146 176.519 0.109 0.000 1.206 105 W CA 1.091 58.502 57.345 0.110 0.000 1.284 105 W CB -2.086 27.478 29.460 0.173 0.000 1.145 105 W HN 0.081 nan 8.180 nan 0.000 0.502 106 P HA -0.157 nan 4.420 nan 0.000 0.216 106 P C 1.489 178.857 177.300 0.113 0.000 1.150 106 P CA 2.194 65.425 63.100 0.219 0.000 0.837 106 P CB -0.155 31.655 31.700 0.184 0.000 0.786 107 S N -1.206 114.501 115.700 0.011 0.000 2.423 107 S HA -0.041 4.430 4.470 0.002 0.000 0.231 107 S C 1.545 176.089 174.600 -0.093 0.000 1.014 107 S CA 1.021 59.181 58.200 -0.068 0.000 0.965 107 S CB -0.642 62.475 63.200 -0.138 0.000 0.785 107 S HN 0.106 nan 8.310 nan 0.000 0.495 108 M N 0.348 119.881 119.600 -0.112 0.000 2.563 108 M HA 0.220 4.701 4.480 0.002 0.000 0.231 108 M C 1.496 177.961 176.300 0.275 0.000 1.136 108 M CA 0.340 55.650 55.300 0.016 0.000 1.026 108 M CB -1.067 31.461 32.600 -0.121 0.000 1.597 108 M HN 0.441 nan 8.290 nan 0.000 0.495 109 G N 0.462 109.386 108.800 0.206 0.000 2.132 109 G HA2 -0.269 3.692 3.960 0.002 0.000 0.234 109 G HA3 -0.269 3.692 3.960 0.002 0.000 0.234 109 G C -0.501 174.446 174.900 0.079 0.000 0.989 109 G CA -0.252 44.917 45.100 0.115 0.000 0.676 109 G HN 0.446 nan 8.290 nan 0.000 0.522 110 Y N -0.214 120.182 120.300 0.160 0.000 2.360 110 Y HA 0.648 5.198 4.550 0.001 0.000 0.337 110 Y C 1.258 177.234 175.900 0.128 0.000 1.039 110 Y CA -1.367 56.825 58.100 0.154 0.000 1.109 110 Y CB 0.987 39.588 38.460 0.234 0.000 1.201 110 Y HN 0.150 nan 8.280 nan 0.000 0.458 111 I N 2.826 123.511 120.570 0.192 0.000 2.710 111 I HA -0.045 4.126 4.170 0.002 0.000 0.286 111 I C -0.071 176.141 176.117 0.158 0.000 1.181 111 I CA 0.378 61.747 61.300 0.116 0.000 1.430 111 I CB 0.238 38.245 38.000 0.011 0.000 1.367 111 I HN 0.541 nan 8.210 nan 0.000 0.577 112 C N 7.907 127.296 119.300 0.149 0.000 2.340 112 C HA 0.446 4.907 4.460 0.002 0.000 0.323 112 C C -0.422 174.636 174.990 0.113 0.000 1.260 112 C CA -0.688 58.425 59.018 0.158 0.000 1.464 112 C CB 0.104 28.005 27.740 0.268 0.000 2.156 112 C HN 0.618 nan 8.230 nan 0.000 0.476 113 F N 6.737 126.635 119.950 -0.087 0.000 2.334 113 F HA 0.593 5.121 4.527 0.002 0.000 0.367 113 F C -0.266 175.402 175.800 -0.219 0.000 1.115 113 F CA -0.529 57.399 58.000 -0.120 0.000 1.116 113 F CB 1.118 40.033 39.000 -0.141 0.000 1.230 113 F HN 0.387 nan 8.300 nan 0.000 0.484 114 V N 8.128 127.901 119.914 -0.236 0.000 2.348 114 V HA 0.222 4.343 4.120 0.002 0.000 0.270 114 V C 0.294 176.202 176.094 -0.310 0.000 1.037 114 V CA -0.602 61.458 62.300 -0.400 0.000 0.872 114 V CB 1.144 32.525 31.823 -0.737 0.000 1.002 114 V HN 0.813 nan 8.190 nan 0.000 0.464 115 M N 4.213 123.757 119.600 -0.093 0.000 2.105 115 M HA 0.323 4.804 4.480 0.002 0.000 0.350 115 M C -0.051 176.248 176.300 -0.000 0.000 1.308 115 M CA -0.431 54.936 55.300 0.111 0.000 1.108 115 M CB 0.586 33.415 32.600 0.381 0.000 1.622 115 M HN 0.658 nan 8.290 nan 0.000 0.468 116 D N 3.370 123.723 120.400 -0.078 0.000 2.443 116 D HA 0.082 4.723 4.640 0.002 0.000 0.239 116 D C -0.737 175.541 176.300 -0.038 0.000 1.136 116 D CA 0.600 54.532 54.000 -0.114 0.000 0.879 116 D CB 0.960 41.635 40.800 -0.208 0.000 1.195 116 D HN 0.556 nan 8.370 nan 0.000 0.443 117 T N 3.719 118.236 114.554 -0.061 0.000 2.743 117 T HA 0.258 4.609 4.350 0.002 0.000 0.292 117 T C -0.099 174.532 174.700 -0.116 0.000 0.972 117 T CA -0.802 61.264 62.100 -0.055 0.000 0.967 117 T CB 0.400 69.242 68.868 -0.043 0.000 0.926 117 T HN 0.327 nan 8.240 nan 0.000 0.459 118 R N 2.180 122.619 120.500 -0.100 0.000 2.485 118 R HA 0.300 4.641 4.340 0.002 0.000 0.304 118 R C 1.210 177.470 176.300 -0.066 0.000 0.934 118 R CA 0.615 56.659 56.100 -0.093 0.000 1.102 118 R CB -0.728 29.516 30.300 -0.093 0.000 0.906 118 R HN 0.878 nan 8.270 nan 0.000 0.407 119 G N 1.477 110.220 108.800 -0.094 0.000 2.179 119 G HA2 -0.320 3.641 3.960 0.002 0.000 0.260 119 G HA3 -0.320 3.641 3.960 0.002 0.000 0.260 119 G C 0.348 175.198 174.900 -0.083 0.000 0.977 119 G CA 0.630 45.708 45.100 -0.037 0.000 0.641 119 G HN 0.694 nan 8.290 nan 0.000 0.533 120 Q N -0.907 118.704 119.800 -0.314 0.000 3.050 120 Q HA 0.470 4.811 4.340 0.002 0.000 0.256 120 Q C 1.767 177.639 176.000 -0.214 0.000 1.161 120 Q CA -0.121 55.420 55.803 -0.436 0.000 0.329 120 Q CB -0.332 27.978 28.738 -0.714 0.000 5.721 120 Q HN 1.342 nan 8.270 nan 0.000 0.326 121 G N 0.653 109.304 108.800 -0.248 0.000 2.341 121 G HA2 -0.256 3.705 3.960 0.002 0.000 0.292 121 G HA3 -0.256 3.705 3.960 0.002 0.000 0.292 121 G C 0.192 174.992 174.900 -0.167 0.000 1.021 121 G CA 0.760 45.726 45.100 -0.223 0.000 0.905 121 G HN 0.298 nan 8.290 nan 0.000 0.508 122 S N -1.882 113.741 115.700 -0.128 0.000 2.893 122 S HA 0.406 4.876 4.470 0.002 0.000 0.258 122 S C 1.835 176.424 174.600 -0.019 0.000 1.034 122 S CA 0.698 58.861 58.200 -0.061 0.000 1.167 122 S CB 0.881 64.066 63.200 -0.025 0.000 1.137 122 S HN 0.965 nan 8.310 nan 0.000 0.650 123 G N 1.259 110.046 108.800 -0.022 0.000 2.692 123 G HA2 0.113 4.074 3.960 0.002 0.000 0.209 123 G HA3 0.113 4.074 3.960 0.002 0.000 0.209 123 G C 1.025 176.039 174.900 0.190 0.000 1.166 123 G CA 0.438 45.601 45.100 0.106 0.000 0.844 123 G HN 0.598 nan 8.290 nan 0.000 0.596 124 W N -1.639 119.687 121.300 0.044 0.000 2.520 124 W HA 0.620 5.281 4.660 0.001 0.000 0.272 124 W C -1.037 175.512 176.519 0.050 0.000 0.984 124 W CA -0.214 57.158 57.345 0.046 0.000 1.314 124 W CB 0.481 29.971 29.460 0.050 0.000 0.945 124 W HN 0.046 nan 8.180 nan 0.000 0.596 125 L N 3.098 123.995 121.223 -0.543 0.000 2.513 125 L HA 0.377 4.718 4.340 0.002 0.000 0.261 125 L C -0.097 176.555 176.870 -0.362 0.000 0.945 125 L CA -1.059 53.505 54.840 -0.460 0.000 0.848 125 L CB 1.959 43.528 42.059 -0.815 0.000 1.334 125 L HN 0.074 nan 8.230 nan 0.000 0.407 126 K N 2.307 122.582 120.400 -0.209 0.000 2.258 126 K HA 0.751 5.072 4.320 0.002 0.000 0.264 126 K C -0.033 176.452 176.600 -0.192 0.000 1.007 126 K CA -0.161 56.014 56.287 -0.185 0.000 0.941 126 K CB 0.873 33.272 32.500 -0.170 0.000 0.966 126 K HN 0.665 nan 8.250 nan 0.000 0.480 127 G N 0.405 109.100 108.800 -0.175 0.000 2.658 127 G HA2 0.325 4.286 3.960 0.002 0.000 0.292 127 G HA3 0.325 4.286 3.960 0.002 0.000 0.292 127 G C -0.928 173.876 174.900 -0.159 0.000 1.320 127 G CA -0.726 44.272 45.100 -0.171 0.000 0.933 127 G HN 0.709 nan 8.290 nan 0.000 0.476 128 D N -0.385 119.910 120.400 -0.174 0.000 2.525 128 D HA 0.135 4.776 4.640 0.002 0.000 0.231 128 D C 0.050 176.254 176.300 -0.160 0.000 1.216 128 D CA 0.355 54.257 54.000 -0.163 0.000 0.813 128 D CB 1.253 41.939 40.800 -0.189 0.000 1.108 128 D HN 0.245 nan 8.370 nan 0.000 0.524 129 T N 3.413 117.870 114.554 -0.162 0.000 2.770 129 T HA 0.387 4.738 4.350 0.002 0.000 0.283 129 T C -2.489 172.122 174.700 -0.148 0.000 0.988 129 T CA -1.313 60.697 62.100 -0.150 0.000 0.957 129 T CB 2.696 71.472 68.868 -0.153 0.000 0.930 129 T HN -0.088 nan 8.240 nan 0.000 0.443 130 P HA 0.345 nan 4.420 nan 0.000 0.276 130 P C -0.570 176.570 177.300 -0.267 0.000 1.252 130 P CA -0.465 62.477 63.100 -0.263 0.000 0.802 130 P CB 0.807 32.254 31.700 -0.421 0.000 1.035 131 D N -0.547 119.706 120.400 -0.245 0.000 2.340 131 D HA 0.303 4.944 4.640 0.002 0.000 0.251 131 D C -1.268 174.814 176.300 -0.364 0.000 1.080 131 D CA -0.180 53.726 54.000 -0.157 0.000 0.971 131 D CB 0.320 41.125 40.800 0.009 0.000 1.137 131 D HN 0.208 nan 8.370 nan 0.000 0.475 132 Y N 1.258 121.531 120.300 -0.045 0.000 2.349 132 Y HA 0.322 4.873 4.550 0.002 0.000 0.324 132 Y C -1.893 173.991 175.900 -0.027 0.000 1.005 132 Y CA -1.732 56.348 58.100 -0.033 0.000 1.240 132 Y CB 1.878 40.320 38.460 -0.030 0.000 1.117 132 Y HN 0.210 nan 8.280 nan 0.000 0.463 133 P HA 0.072 nan 4.420 nan 0.000 0.274 133 P C -0.421 176.925 177.300 0.076 0.000 1.237 133 P CA -0.370 62.761 63.100 0.051 0.000 0.793 133 P CB 1.244 32.955 31.700 0.019 0.000 0.977 134 E N 1.447 121.682 120.200 0.058 0.000 1.858 134 E HA 0.183 4.534 4.350 0.002 0.000 0.278 134 E C 1.400 178.028 176.600 0.046 0.000 1.172 134 E CA 0.508 56.949 56.400 0.069 0.000 1.127 134 E CB -1.009 28.733 29.700 0.071 0.000 1.084 134 E HN 0.763 nan 8.360 nan 0.000 0.455 135 G N 4.874 113.702 108.800 0.045 0.000 2.574 135 G HA2 -0.299 3.662 3.960 0.002 0.000 0.301 135 G HA3 -0.299 3.662 3.960 0.002 0.000 0.301 135 G C -1.943 172.971 174.900 0.023 0.000 1.166 135 G CA -0.371 44.748 45.100 0.033 0.000 0.971 135 G HN 0.473 nan 8.290 nan 0.000 0.542 136 P HA 0.504 nan 4.420 nan 0.000 0.271 136 P C -0.300 177.006 177.300 0.010 0.000 1.216 136 P CA -0.355 62.753 63.100 0.014 0.000 0.776 136 P CB 1.327 33.037 31.700 0.016 0.000 0.881 137 V N 3.859 123.774 119.914 0.002 0.000 2.304 137 V HA 0.083 4.204 4.120 0.002 0.000 0.262 137 V C 0.413 176.510 176.094 0.005 0.000 1.061 137 V CA -0.440 61.857 62.300 -0.006 0.000 0.872 137 V CB -0.054 31.755 31.823 -0.025 0.000 1.077 137 V HN 0.514 nan 8.190 nan 0.000 0.480 138 D N 5.955 126.364 120.400 0.016 0.000 2.406 138 D HA 0.116 4.757 4.640 0.002 0.000 0.234 138 D C -2.073 174.264 176.300 0.061 0.000 1.196 138 D CA -0.809 53.214 54.000 0.038 0.000 0.881 138 D CB 0.391 41.217 40.800 0.043 0.000 1.205 138 D HN 0.304 nan 8.370 nan 0.000 0.453 139 P HA -0.020 nan 4.420 nan 0.000 0.261 139 P C -0.667 176.778 177.300 0.241 0.000 1.165 139 P CA 0.552 63.736 63.100 0.139 0.000 0.759 139 P CB 0.156 31.955 31.700 0.166 0.000 0.772 140 Q N 1.683 121.622 119.800 0.230 0.000 2.511 140 Q HA 0.463 4.804 4.340 0.002 0.000 0.289 140 Q C -1.483 174.696 176.000 0.299 0.000 1.021 140 Q CA -1.120 54.875 55.803 0.319 0.000 0.785 140 Q CB 0.909 29.712 28.738 0.108 0.000 1.472 140 Q HN 0.263 nan 8.270 nan 0.000 0.411 141 Y N 1.451 121.920 120.300 0.281 0.000 2.304 141 Y HA 0.351 4.903 4.550 0.002 0.000 0.327 141 Y C -2.194 173.743 175.900 0.061 0.000 1.209 141 Y CA -1.803 56.404 58.100 0.179 0.000 1.299 141 Y CB 1.068 39.668 38.460 0.234 0.000 1.249 141 Y HN 0.523 nan 8.280 nan 0.000 0.519 142 P HA 0.148 nan 4.420 nan 0.000 0.257 142 P C -0.155 177.072 177.300 -0.121 0.000 1.162 142 P CA 1.817 64.710 63.100 -0.345 0.000 0.762 142 P CB -0.026 31.411 31.700 -0.438 0.000 0.753 143 G N 2.110 110.744 108.800 -0.277 0.000 2.318 143 G HA2 -0.108 3.853 3.960 0.002 0.000 0.367 143 G HA3 -0.108 3.853 3.960 0.002 0.000 0.367 143 G C -0.282 174.209 174.900 -0.682 0.000 1.260 143 G CA -0.721 44.174 45.100 -0.342 0.000 1.055 143 G HN 0.269 nan 8.290 nan 0.000 0.484 144 F N 0.124 120.053 119.950 -0.034 0.000 2.717 144 F HA 0.321 4.849 4.527 0.001 0.000 0.297 144 F C 2.784 178.488 175.800 -0.161 0.000 1.113 144 F CA 0.323 58.087 58.000 -0.393 0.000 1.319 144 F CB 0.081 38.647 39.000 -0.723 0.000 1.097 144 F HN 0.182 nan 8.300 nan 0.000 0.595 145 M N 0.007 119.790 119.600 0.304 0.000 2.229 145 M HA -0.066 4.414 4.480 0.002 0.000 0.264 145 M C 1.917 178.354 176.300 0.227 0.000 1.063 145 M CA 1.744 57.262 55.300 0.363 0.000 1.114 145 M CB -1.749 31.051 32.600 0.334 0.000 1.387 145 M HN 0.234 nan 8.290 nan 0.000 0.420 146 T N -3.159 111.431 114.554 0.059 0.000 3.085 146 T HA 0.193 4.544 4.350 0.002 0.000 0.264 146 T C 0.735 175.365 174.700 -0.117 0.000 1.019 146 T CA -0.451 61.561 62.100 -0.147 0.000 0.910 146 T CB 0.076 68.755 68.868 -0.316 0.000 1.059 146 T HN 0.240 nan 8.240 nan 0.000 0.542 147 R N 1.471 121.924 120.500 -0.078 0.000 2.345 147 R HA 0.400 4.740 4.340 0.002 0.000 0.331 147 R C 1.204 177.489 176.300 -0.025 0.000 1.067 147 R CA 1.069 57.103 56.100 -0.110 0.000 0.962 147 R CB -0.831 29.327 30.300 -0.237 0.000 0.987 147 R HN 0.530 nan 8.270 nan 0.000 0.451 148 G N 4.429 113.227 108.800 -0.003 0.000 2.147 148 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 148 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 148 G C 0.493 175.438 174.900 0.075 0.000 1.005 148 G CA 0.209 45.332 45.100 0.037 0.000 0.713 148 G HN 0.728 nan 8.290 nan 0.000 0.515 149 I N -0.112 120.433 120.570 -0.041 0.000 2.916 149 I HA 0.070 4.241 4.170 0.002 0.000 0.267 149 I C 2.176 178.124 176.117 -0.283 0.000 1.263 149 I CA 0.710 61.838 61.300 -0.286 0.000 1.471 149 I CB 0.026 37.699 38.000 -0.546 0.000 1.089 149 I HN 0.362 nan 8.210 nan 0.000 0.468 150 L N -0.040 121.093 121.223 -0.149 0.000 2.599 150 L HA 0.088 4.429 4.340 0.002 0.000 0.230 150 L C -0.120 176.714 176.870 -0.059 0.000 1.141 150 L CA 0.293 55.084 54.840 -0.081 0.000 0.877 150 L CB -0.324 41.727 42.059 -0.015 0.000 1.009 150 L HN 0.197 nan 8.230 nan 0.000 0.447 151 D N -1.045 119.316 120.400 -0.066 0.000 2.931 151 D HA 0.152 4.793 4.640 0.002 0.000 0.215 151 D C -2.154 174.116 176.300 -0.050 0.000 1.297 151 D CA -1.414 52.553 54.000 -0.055 0.000 0.892 151 D CB 2.284 43.072 40.800 -0.019 0.000 1.642 151 D HN -0.333 nan 8.370 nan 0.000 0.560 152 P HA -0.096 nan 4.420 nan 0.000 0.219 152 P C 1.074 178.476 177.300 0.171 0.000 1.146 152 P CA 0.720 63.773 63.100 -0.079 0.000 0.808 152 P CB 0.475 31.614 31.700 -0.936 0.000 0.779 153 R N -0.210 120.360 120.500 0.117 0.000 2.189 153 R HA -0.019 4.322 4.340 0.002 0.000 0.223 153 R C 2.026 178.402 176.300 0.127 0.000 1.092 153 R CA 1.829 58.047 56.100 0.198 0.000 0.989 153 R CB -0.752 29.624 30.300 0.128 0.000 0.876 153 R HN 0.347 nan 8.270 nan 0.000 0.457 154 T N -3.592 111.013 114.554 0.085 0.000 3.040 154 T HA 0.025 4.376 4.350 0.002 0.000 0.250 154 T C 0.296 175.015 174.700 0.033 0.000 1.058 154 T CA -0.367 61.761 62.100 0.046 0.000 0.988 154 T CB -0.094 68.794 68.868 0.033 0.000 0.993 154 T HN 0.009 nan 8.240 nan 0.000 0.519 155 Y N 2.291 122.516 120.300 -0.125 0.000 2.511 155 Y HA 0.227 4.778 4.550 0.002 0.000 0.332 155 Y C 1.311 177.026 175.900 -0.308 0.000 1.177 155 Y CA -2.141 55.803 58.100 -0.259 0.000 1.422 155 Y CB 0.319 38.486 38.460 -0.489 0.000 1.271 155 Y HN 0.209 nan 8.280 nan 0.000 0.550 156 Y N 4.831 124.579 120.300 -0.920 0.000 2.139 156 Y HA -0.368 4.183 4.550 0.002 0.000 0.282 156 Y C 1.222 176.558 175.900 -0.940 0.000 1.179 156 Y CA 2.240 59.816 58.100 -0.874 0.000 1.161 156 Y CB -0.544 37.394 38.460 -0.869 0.000 0.970 156 Y HN 0.743 nan 8.280 nan 0.000 0.511 157 Y N 0.047 119.605 120.300 -1.237 0.000 2.561 157 Y HA -0.034 4.517 4.550 0.002 0.000 0.291 157 Y C 2.642 178.099 175.900 -0.738 0.000 1.141 157 Y CA 1.095 58.533 58.100 -1.103 0.000 1.303 157 Y CB -0.498 37.310 38.460 -1.087 0.000 1.015 157 Y HN 0.101 nan 8.280 nan 0.000 0.547 158 R N 0.747 121.103 120.500 -0.240 0.000 2.091 158 R HA -0.190 4.151 4.340 0.002 0.000 0.238 158 R C 2.024 178.289 176.300 -0.059 0.000 1.136 158 R CA 1.733 57.991 56.100 0.263 0.000 0.959 158 R CB -0.015 30.419 30.300 0.223 0.000 0.856 158 R HN 0.306 nan 8.270 nan 0.000 0.437 159 R N -0.428 119.749 120.500 -0.538 0.000 2.075 159 R HA -0.023 4.318 4.340 0.002 0.000 0.226 159 R C 2.342 178.459 176.300 -0.306 0.000 1.114 159 R CA 1.258 56.931 56.100 -0.710 0.000 0.972 159 R CB -0.253 29.491 30.300 -0.927 0.000 0.869 159 R HN 0.084 nan 8.270 nan 0.000 0.437 160 V N 1.050 120.700 119.914 -0.439 0.000 2.295 160 V HA -0.238 3.882 4.120 0.002 0.000 0.246 160 V C 2.140 178.316 176.094 0.137 0.000 1.049 160 V CA 1.710 63.882 62.300 -0.213 0.000 1.024 160 V CB -0.574 31.067 31.823 -0.304 0.000 0.648 160 V HN 0.121 nan 8.190 nan 0.000 0.447 161 F N 1.077 121.056 119.950 0.048 0.000 2.171 161 F HA -0.125 4.403 4.527 0.001 0.000 0.300 161 F C 2.631 178.452 175.800 0.036 0.000 1.090 161 F CA 1.538 59.542 58.000 0.006 0.000 1.293 161 F CB -1.929 37.097 39.000 0.043 0.000 1.013 161 F HN 0.169 nan 8.300 nan 0.000 0.486 162 T N -0.414 114.359 114.554 0.365 0.000 2.777 162 T HA -0.151 4.200 4.350 0.002 0.000 0.266 162 T C 1.490 176.334 174.700 0.240 0.000 1.040 162 T CA 1.507 63.797 62.100 0.318 0.000 1.141 162 T CB -0.346 68.786 68.868 0.439 0.000 0.868 162 T HN 0.090 nan 8.240 nan 0.000 0.444 163 D N 1.679 122.211 120.400 0.220 0.000 2.116 163 D HA -0.090 4.550 4.640 0.002 0.000 0.193 163 D C 2.339 178.835 176.300 0.325 0.000 0.998 163 D CA 1.453 55.611 54.000 0.263 0.000 0.836 163 D CB -0.537 40.367 40.800 0.173 0.000 0.951 163 D HN 0.430 nan 8.370 nan 0.000 0.449 164 A N 0.441 123.369 122.820 0.181 0.000 1.930 164 A HA -0.108 4.213 4.320 0.002 0.000 0.217 164 A C 2.532 180.150 177.584 0.057 0.000 1.175 164 A CA 1.106 53.190 52.037 0.078 0.000 0.627 164 A CB -0.623 18.149 19.000 -0.380 0.000 0.815 164 A HN 0.158 nan 8.150 nan 0.000 0.443 165 V N 0.297 120.223 119.914 0.020 0.000 2.427 165 V HA -0.205 3.916 4.120 0.002 0.000 0.248 165 V C 2.626 178.726 176.094 0.010 0.000 1.051 165 V CA 1.875 64.173 62.300 -0.003 0.000 1.048 165 V CB -0.761 31.062 31.823 0.001 0.000 0.666 165 V HN 0.466 nan 8.190 nan 0.000 0.456 166 R N 0.296 120.847 120.500 0.085 0.000 2.148 166 R HA 0.031 4.372 4.340 0.002 0.000 0.223 166 R C 2.353 178.537 176.300 -0.194 0.000 1.088 166 R CA 1.282 57.431 56.100 0.082 0.000 0.985 166 R CB -0.854 29.620 30.300 0.290 0.000 0.880 166 R HN 0.530 nan 8.270 nan 0.000 0.451 167 A N 0.911 123.548 122.820 -0.305 0.000 1.933 167 A HA -0.101 4.220 4.320 0.002 0.000 0.218 167 A C 2.393 179.437 177.584 -0.900 0.000 1.175 167 A CA 1.384 52.876 52.037 -0.909 0.000 0.628 167 A CB -0.406 18.386 19.000 -0.347 0.000 0.814 167 A HN 0.093 nan 8.150 nan 0.000 0.444 168 V N 0.350 119.999 119.914 -0.442 0.000 2.427 168 V HA -0.195 3.926 4.120 0.002 0.000 0.248 168 V C 2.432 178.343 176.094 -0.304 0.000 1.051 168 V CA 1.918 64.002 62.300 -0.360 0.000 1.048 168 V CB -0.763 30.963 31.823 -0.162 0.000 0.666 168 V HN 0.529 nan 8.190 nan 0.000 0.456 169 E N 0.801 120.867 120.200 -0.225 0.000 2.077 169 E HA -0.182 4.169 4.350 0.002 0.000 0.193 169 E C 2.390 178.908 176.600 -0.137 0.000 0.989 169 E CA 1.513 57.834 56.400 -0.132 0.000 0.800 169 E CB -0.478 29.187 29.700 -0.058 0.000 0.746 169 E HN 0.584 nan 8.360 nan 0.000 0.452 170 A N 1.807 124.463 122.820 -0.272 0.000 1.877 170 A HA -0.075 4.246 4.320 0.002 0.000 0.216 170 A C 2.482 180.097 177.584 0.052 0.000 1.186 170 A CA 2.082 54.031 52.037 -0.147 0.000 0.620 170 A CB -0.661 18.098 19.000 -0.402 0.000 0.822 170 A HN 0.273 nan 8.150 nan 0.000 0.443 171 A N -0.021 122.572 122.820 -0.378 0.000 1.883 171 A HA 0.101 4.422 4.320 0.002 0.000 0.217 171 A C 2.507 180.092 177.584 0.002 0.000 1.186 171 A CA 2.305 54.251 52.037 -0.153 0.000 0.624 171 A CB -1.141 17.568 19.000 -0.485 0.000 0.822 171 A HN 1.186 nan 8.150 nan 0.000 0.444 172 A N 0.175 122.953 122.820 -0.070 0.000 2.024 172 A HA -0.085 4.236 4.320 0.002 0.000 0.220 172 A C 2.387 179.982 177.584 0.019 0.000 1.164 172 A CA 2.213 54.231 52.037 -0.031 0.000 0.643 172 A CB -0.868 18.100 19.000 -0.054 0.000 0.806 172 A HN 1.094 nan 8.150 nan 0.000 0.451 173 S N -1.663 114.087 115.700 0.083 0.000 2.522 173 S HA 0.071 4.542 4.470 0.002 0.000 0.227 173 S C 0.446 175.098 174.600 0.087 0.000 0.986 173 S CA -0.223 58.046 58.200 0.115 0.000 0.929 173 S CB -0.539 62.783 63.200 0.203 0.000 0.769 173 S HN 0.334 nan 8.310 nan 0.000 0.529 174 F N 3.815 123.680 119.950 -0.143 0.000 2.504 174 F HA 0.379 4.907 4.527 0.002 0.000 0.369 174 F C -1.801 173.847 175.800 -0.252 0.000 1.082 174 F CA -2.346 55.400 58.000 -0.424 0.000 1.216 174 F CB 1.044 39.620 39.000 -0.707 0.000 1.108 174 F HN -0.008 nan 8.300 nan 0.000 0.554 175 P HA -0.175 nan 4.420 nan 0.000 0.220 175 P C 0.881 178.006 177.300 -0.291 0.000 1.148 175 P CA 1.416 64.252 63.100 -0.440 0.000 0.803 175 P CB 0.088 31.509 31.700 -0.464 0.000 0.782 176 Q N -0.891 118.740 119.800 -0.282 0.000 2.472 176 Q HA 0.043 4.384 4.340 0.002 0.000 0.208 176 Q C 0.031 176.059 176.000 0.046 0.000 0.958 176 Q CA 0.171 55.960 55.803 -0.023 0.000 0.932 176 Q CB 0.036 28.857 28.738 0.139 0.000 1.007 176 Q HN 0.118 nan 8.270 nan 0.000 0.508 177 V N 2.487 122.444 119.914 0.072 0.000 2.470 177 V HA -0.028 4.093 4.120 0.002 0.000 0.276 177 V C 0.087 176.156 176.094 -0.042 0.000 1.040 177 V CA -0.250 62.065 62.300 0.025 0.000 1.008 177 V CB 0.982 32.829 31.823 0.039 0.000 0.990 177 V HN 0.107 nan 8.190 nan 0.000 0.477 178 D N 4.450 124.804 120.400 -0.077 0.000 2.344 178 D HA 0.081 4.722 4.640 0.002 0.000 0.253 178 D C 1.068 177.295 176.300 -0.122 0.000 1.255 178 D CA 0.190 54.122 54.000 -0.112 0.000 0.894 178 D CB 1.141 41.845 40.800 -0.158 0.000 1.067 178 D HN 0.588 nan 8.370 nan 0.000 0.492 179 Q N 2.220 121.963 119.800 -0.094 0.000 2.437 179 Q HA -0.088 4.253 4.340 0.002 0.000 0.210 179 Q C 0.687 176.631 176.000 -0.093 0.000 0.972 179 Q CA 0.654 56.408 55.803 -0.082 0.000 0.903 179 Q CB 0.461 29.165 28.738 -0.058 0.000 0.967 179 Q HN 0.524 nan 8.270 nan 0.000 0.486 180 E N 0.327 120.452 120.200 -0.125 0.000 2.481 180 E HA -0.004 4.347 4.350 0.002 0.000 0.195 180 E C 0.423 176.858 176.600 -0.274 0.000 1.047 180 E CA 0.457 56.775 56.400 -0.136 0.000 0.867 180 E CB 0.307 29.938 29.700 -0.115 0.000 0.858 180 E HN 0.203 nan 8.360 nan 0.000 0.513 181 R N 0.487 120.757 120.500 -0.384 0.000 2.772 181 R HA 0.373 4.713 4.340 0.002 0.000 0.358 181 R C -0.280 175.841 176.300 -0.297 0.000 1.143 181 R CA -0.138 55.518 56.100 -0.740 0.000 1.153 181 R CB 0.542 30.260 30.300 -0.970 0.000 1.329 181 R HN -0.027 nan 8.270 nan 0.000 0.615 182 I N 1.571 122.078 120.570 -0.105 0.000 2.315 182 I HA 0.235 4.406 4.170 0.002 0.000 0.291 182 I C 0.019 176.177 176.117 0.068 0.000 1.006 182 I CA -0.787 60.498 61.300 -0.026 0.000 1.265 182 I CB 1.644 39.613 38.000 -0.052 0.000 1.387 182 I HN -0.173 nan 8.210 nan 0.000 0.475 183 V N 7.181 127.123 119.914 0.046 0.000 2.513 183 V HA 0.459 4.580 4.120 0.002 0.000 0.299 183 V C 0.040 176.085 176.094 -0.081 0.000 1.035 183 V CA -0.738 61.578 62.300 0.026 0.000 0.889 183 V CB 1.848 33.650 31.823 -0.035 0.000 0.988 183 V HN 0.548 nan 8.190 nan 0.000 0.440 184 I N 1.723 122.266 120.570 -0.044 0.000 2.359 184 I HA 0.969 5.140 4.170 0.002 0.000 0.294 184 I C -0.072 176.015 176.117 -0.050 0.000 0.987 184 I CA -0.482 60.793 61.300 -0.042 0.000 1.225 184 I CB 1.621 39.673 38.000 0.088 0.000 1.366 184 I HN 0.637 nan 8.210 nan 0.000 0.466 185 A N 4.175 126.949 122.820 -0.076 0.000 2.455 185 A HA 0.989 5.310 4.320 0.002 0.000 0.300 185 A C -0.385 177.238 177.584 0.065 0.000 1.040 185 A CA -0.279 51.731 52.037 -0.046 0.000 0.697 185 A CB 1.677 20.605 19.000 -0.119 0.000 1.265 185 A HN 1.253 nan 8.150 nan 0.000 0.407 186 G N -0.314 108.538 108.800 0.087 0.000 2.579 186 G HA2 0.682 4.642 3.960 0.002 0.000 0.292 186 G HA3 0.682 4.642 3.960 0.002 0.000 0.292 186 G C -0.414 174.541 174.900 0.093 0.000 1.484 186 G CA 0.290 45.480 45.100 0.151 0.000 0.813 186 G HN 1.440 nan 8.290 nan 0.000 0.515 190 G N 0.532 109.531 108.800 0.331 0.000 2.432 190 G HA2 -0.167 3.794 3.960 0.002 0.000 0.219 190 G HA3 -0.167 3.794 3.960 0.002 0.000 0.219 190 G C 1.096 176.119 174.900 0.205 0.000 1.135 190 G CA 1.120 46.401 45.100 0.300 0.000 0.767 190 G HN 0.458 nan 8.290 nan 0.000 0.550 191 G N 0.683 109.578 108.800 0.159 0.000 2.402 191 G HA2 0.102 4.063 3.960 0.002 0.000 0.216 191 G HA3 0.102 4.063 3.960 0.002 0.000 0.216 191 G C 1.751 176.668 174.900 0.030 0.000 1.162 191 G CA 1.264 46.400 45.100 0.060 0.000 0.777 191 G HN 0.544 nan 8.290 nan 0.000 0.539 192 G N 0.951 109.810 108.800 0.100 0.000 2.408 192 G HA2 -0.113 3.848 3.960 0.002 0.000 0.217 192 G HA3 -0.113 3.848 3.960 0.002 0.000 0.217 192 G C 1.760 176.578 174.900 -0.138 0.000 1.150 192 G CA 0.720 45.849 45.100 0.049 0.000 0.776 192 G HN 0.435 nan 8.290 nan 0.000 0.542 193 I N 1.401 121.914 120.570 -0.095 0.000 2.179 193 I HA -0.167 4.004 4.170 0.002 0.000 0.242 193 I C 3.292 179.072 176.117 -0.562 0.000 1.088 193 I CA 1.051 62.129 61.300 -0.371 0.000 1.357 193 I CB -0.225 37.632 38.000 -0.239 0.000 1.051 193 I HN 0.229 nan 8.210 nan 0.000 0.409 194 A N 0.555 123.206 122.820 -0.282 0.000 1.933 194 A HA -0.210 4.111 4.320 0.002 0.000 0.218 194 A C 2.238 179.699 177.584 -0.204 0.000 1.175 194 A CA 1.462 53.416 52.037 -0.138 0.000 0.628 194 A CB -0.772 18.266 19.000 0.063 0.000 0.814 194 A HN 0.351 nan 8.150 nan 0.000 0.444 195 L N -0.230 120.869 121.223 -0.207 0.000 2.046 195 L HA -0.100 4.241 4.340 0.002 0.000 0.208 195 L C 2.785 179.467 176.870 -0.313 0.000 1.077 195 L CA 2.089 56.855 54.840 -0.123 0.000 0.747 195 L CB -1.087 40.972 42.059 -0.000 0.000 0.896 195 L HN 0.382 nan 8.230 nan 0.000 0.432 196 A N -1.302 121.057 122.820 -0.768 0.000 1.883 196 A HA -0.175 4.146 4.320 0.002 0.000 0.217 196 A C 2.269 179.264 177.584 -0.982 0.000 1.186 196 A CA 2.071 53.176 52.037 -1.553 0.000 0.624 196 A CB -1.079 16.454 19.000 -2.445 0.000 0.822 196 A HN 0.286 nan 8.150 nan 0.000 0.444 197 V N 1.148 120.667 119.914 -0.658 0.000 2.490 197 V HA -0.237 3.884 4.120 0.002 0.000 0.250 197 V C 2.909 178.881 176.094 -0.202 0.000 1.061 197 V CA 2.237 64.313 62.300 -0.373 0.000 1.064 197 V CB -0.984 30.687 31.823 -0.253 0.000 0.670 197 V HN 0.830 nan 8.190 nan 0.000 0.461 198 S N 0.820 116.435 115.700 -0.143 0.000 2.447 198 S HA -0.059 4.412 4.470 0.002 0.000 0.233 198 S C 1.906 176.501 174.600 -0.008 0.000 1.006 198 S CA 1.218 59.416 58.200 -0.003 0.000 0.957 198 S CB -0.240 63.042 63.200 0.137 0.000 0.773 198 S HN 0.573 nan 8.310 nan 0.000 0.507 199 A N 0.992 123.775 122.820 -0.062 0.000 1.997 199 A HA 0.494 4.815 4.320 0.002 0.000 0.212 199 A C 2.119 179.690 177.584 -0.022 0.000 1.178 199 A CA 0.379 52.418 52.037 0.003 0.000 0.698 199 A CB -0.315 18.786 19.000 0.168 0.000 0.842 199 A HN 0.502 nan 8.150 nan 0.000 0.458 200 L N -1.004 120.142 121.223 -0.128 0.000 2.408 200 L HA 0.138 4.479 4.340 0.002 0.000 0.215 200 L C 1.296 178.134 176.870 -0.054 0.000 1.081 200 L CA 0.226 55.004 54.840 -0.105 0.000 0.840 200 L CB 0.113 42.024 42.059 -0.248 0.000 1.002 200 L HN 0.317 nan 8.230 nan 0.000 0.468 201 S N -0.257 115.403 115.700 -0.066 0.000 2.586 201 S HA 0.183 4.654 4.470 0.002 0.000 0.274 201 S C 0.913 175.506 174.600 -0.012 0.000 1.281 201 S CA -0.537 57.642 58.200 -0.036 0.000 1.035 201 S CB 0.901 64.074 63.200 -0.044 0.000 0.962 201 S HN 0.048 nan 8.310 nan 0.000 0.512 202 K N 2.631 123.028 120.400 -0.005 0.000 2.354 202 K HA 0.222 4.543 4.320 0.002 0.000 0.194 202 K C 1.029 177.629 176.600 0.001 0.000 1.038 202 K CA 0.194 56.483 56.287 0.003 0.000 1.052 202 K CB 0.172 32.676 32.500 0.007 0.000 0.861 202 K HN 0.484 nan 8.250 nan 0.000 0.535 203 K N 0.649 121.043 120.400 -0.010 0.000 2.334 203 K HA 0.189 4.510 4.320 0.002 0.000 0.195 203 K C 0.697 177.292 176.600 -0.009 0.000 1.045 203 K CA 0.035 56.311 56.287 -0.017 0.000 1.004 203 K CB 0.529 33.006 32.500 -0.039 0.000 0.837 203 K HN -0.026 nan 8.250 nan 0.000 0.510 204 A N 2.121 124.941 122.820 0.000 0.000 2.477 204 A HA 0.076 4.397 4.320 0.002 0.000 0.246 204 A C 0.867 178.489 177.584 0.063 0.000 1.078 204 A CA 0.279 52.330 52.037 0.023 0.000 0.770 204 A CB 0.389 19.404 19.000 0.025 0.000 1.011 204 A HN 0.011 nan 8.150 nan 0.000 0.494 205 K N 0.510 120.973 120.400 0.105 0.000 2.370 205 K HA 0.394 4.715 4.320 0.002 0.000 0.194 205 K C 0.309 177.035 176.600 0.209 0.000 1.070 205 K CA 1.148 57.537 56.287 0.170 0.000 0.998 205 K CB 0.680 33.315 32.500 0.226 0.000 0.911 205 K HN 0.855 nan 8.250 nan 0.000 0.533 206 A N 1.077 124.014 122.820 0.194 0.000 2.594 206 A HA 0.609 4.930 4.320 0.002 0.000 0.295 206 A C -1.916 175.738 177.584 0.117 0.000 1.071 206 A CA -0.739 51.400 52.037 0.169 0.000 0.685 206 A CB 1.371 20.453 19.000 0.136 0.000 1.285 206 A HN 0.084 nan 8.150 nan 0.000 0.405 207 L N 1.719 122.998 121.223 0.093 0.000 2.333 207 L HA 0.755 5.096 4.340 0.002 0.000 0.280 207 L C -1.433 175.361 176.870 -0.127 0.000 1.004 207 L CA -0.329 54.496 54.840 -0.025 0.000 0.820 207 L CB 1.195 43.219 42.059 -0.059 0.000 1.247 207 L HN 0.583 nan 8.230 nan 0.000 0.416 208 L N 5.623 126.758 121.223 -0.147 0.000 2.280 208 L HA 0.497 4.837 4.340 0.002 0.000 0.287 208 L C -0.729 175.990 176.870 -0.252 0.000 1.023 208 L CA -0.460 54.261 54.840 -0.198 0.000 0.819 208 L CB 1.501 43.511 42.059 -0.083 0.000 1.212 208 L HN 0.702 nan 8.230 nan 0.000 0.420 209 C N 3.098 122.142 119.300 -0.426 0.000 2.534 209 C HA 0.426 4.887 4.460 0.002 0.000 0.309 209 C C -0.737 174.047 174.990 -0.345 0.000 1.072 209 C CA -0.629 58.093 59.018 -0.494 0.000 1.441 209 C CB 0.112 27.234 27.740 -1.030 0.000 1.906 209 C HN 0.690 nan 8.230 nan 0.000 0.429 210 D N 3.558 123.871 120.400 -0.146 0.000 2.193 210 D HA 0.328 4.969 4.640 0.002 0.000 0.244 210 D C 0.826 177.116 176.300 -0.016 0.000 1.064 210 D CA 0.288 54.247 54.000 -0.069 0.000 0.845 210 D CB 1.971 42.733 40.800 -0.063 0.000 1.148 210 D HN 1.101 nan 8.370 nan 0.000 0.464 211 V N 0.177 120.103 119.914 0.021 0.000 5.482 211 V HA -0.169 3.952 4.120 0.002 0.000 0.262 211 V C -2.341 173.861 176.094 0.181 0.000 0.664 211 V CA -0.706 61.645 62.300 0.084 0.000 0.609 211 V CB -2.098 29.706 31.823 -0.031 0.000 0.306 211 V HN 0.491 nan 8.190 nan 0.000 0.731 212 P HA 0.285 nan 4.420 nan 0.000 0.267 212 P C -0.318 177.182 177.300 0.333 0.000 1.205 212 P CA 0.141 63.374 63.100 0.222 0.000 0.765 212 P CB 0.917 32.725 31.700 0.180 0.000 0.828 213 F N 4.798 124.837 119.950 0.148 0.000 2.411 213 F HA 0.374 4.903 4.527 0.002 0.000 0.324 213 F C 1.018 176.878 175.800 0.099 0.000 1.086 213 F CA -0.835 57.230 58.000 0.109 0.000 1.028 213 F CB 0.456 39.476 39.000 0.034 0.000 1.284 213 F HN 0.265 nan 8.300 nan 0.000 0.501 214 L N 1.628 122.453 121.223 -0.663 0.000 3.938 214 L HA -0.261 4.080 4.340 0.002 0.000 0.405 214 L C -1.138 175.450 176.870 -0.470 0.000 1.202 214 L CA -0.261 54.250 54.840 -0.548 0.000 0.920 214 L CB -2.526 39.448 42.059 -0.140 0.000 2.054 214 L HN 0.532 nan 8.230 nan 0.000 0.815 215 C N -0.378 118.694 119.300 -0.380 0.000 2.498 215 C HA 0.610 5.071 4.460 0.002 0.000 0.316 215 C C 1.108 175.984 174.990 -0.191 0.000 1.209 215 C CA -0.411 58.505 59.018 -0.170 0.000 1.518 215 C CB 1.087 28.880 27.740 0.088 0.000 2.147 215 C HN 0.558 nan 8.230 nan 0.000 0.483 216 H N 1.570 120.520 119.070 -0.200 0.000 2.672 216 H HA -0.169 4.388 4.556 0.002 0.000 0.325 216 H C 0.299 175.587 175.328 -0.066 0.000 1.158 216 H CA 0.186 56.201 56.048 -0.055 0.000 1.134 216 H CB -1.413 28.368 29.762 0.033 0.000 1.553 216 H HN 0.729 nan 8.280 nan 0.000 0.419 217 F N 0.523 120.590 119.950 0.196 0.000 2.120 217 F HA -0.218 4.309 4.527 0.001 0.000 0.300 217 F C 2.710 178.573 175.800 0.104 0.000 1.095 217 F CA 1.981 60.073 58.000 0.153 0.000 1.249 217 F CB -0.353 38.848 39.000 0.335 0.000 0.995 217 F HN 0.294 nan 8.300 nan 0.000 0.480 218 R N 0.636 121.282 120.500 0.244 0.000 2.081 218 R HA -0.153 4.188 4.340 0.002 0.000 0.235 218 R C 2.281 178.464 176.300 -0.195 0.000 1.131 218 R CA 1.473 57.504 56.100 -0.115 0.000 0.960 218 R CB -0.336 29.776 30.300 -0.312 0.000 0.856 218 R HN 0.112 nan 8.270 nan 0.000 0.436 219 R N 0.161 120.420 120.500 -0.402 0.000 2.066 219 R HA 0.062 4.403 4.340 0.002 0.000 0.232 219 R C 2.002 178.116 176.300 -0.310 0.000 1.131 219 R CA 1.805 57.632 56.100 -0.456 0.000 0.955 219 R CB -0.829 28.910 30.300 -0.934 0.000 0.851 219 R HN 0.279 nan 8.270 nan 0.000 0.432 220 A N 0.040 122.631 122.820 -0.381 0.000 1.892 220 A HA -0.163 4.158 4.320 0.002 0.000 0.218 220 A C 2.361 179.775 177.584 -0.284 0.000 1.188 220 A CA 2.041 53.768 52.037 -0.516 0.000 0.631 220 A CB -0.959 17.238 19.000 -1.339 0.000 0.822 220 A HN 0.226 nan 8.150 nan 0.000 0.447 221 V N -0.267 119.574 119.914 -0.123 0.000 2.515 221 V HA -0.272 3.849 4.120 0.002 0.000 0.250 221 V C 2.576 178.680 176.094 0.016 0.000 1.058 221 V CA 2.219 64.543 62.300 0.041 0.000 1.064 221 V CB -0.724 31.230 31.823 0.218 0.000 0.675 221 V HN 0.670 nan 8.190 nan 0.000 0.461 222 Q N -0.990 118.790 119.800 -0.032 0.000 2.230 222 Q HA -0.030 4.311 4.340 0.002 0.000 0.202 222 Q C 2.199 178.173 176.000 -0.044 0.000 0.963 222 Q CA 1.107 56.886 55.803 -0.040 0.000 0.866 222 Q CB 0.083 28.778 28.738 -0.072 0.000 0.931 222 Q HN 0.523 nan 8.270 nan 0.000 0.452 223 L N 0.157 121.347 121.223 -0.055 0.000 2.221 223 L HA 0.107 4.448 4.340 0.002 0.000 0.202 223 L C 0.619 177.514 176.870 0.041 0.000 1.074 223 L CA 0.234 55.057 54.840 -0.028 0.000 0.795 223 L CB 0.775 42.818 42.059 -0.026 0.000 0.960 223 L HN 0.052 nan 8.230 nan 0.000 0.458 224 V N -3.349 116.583 119.914 0.030 0.000 2.864 224 V HA 0.399 4.520 4.120 0.002 0.000 0.314 224 V C -0.366 175.752 176.094 0.040 0.000 1.073 224 V CA -0.599 61.727 62.300 0.044 0.000 0.956 224 V CB 1.694 33.523 31.823 0.011 0.000 1.023 224 V HN 0.289 nan 8.190 nan 0.000 0.435 225 D N 0.244 120.665 120.400 0.035 0.000 2.440 225 D HA 0.105 4.746 4.640 0.002 0.000 0.216 225 D C 0.716 177.045 176.300 0.049 0.000 1.150 225 D CA 0.497 54.518 54.000 0.035 0.000 0.832 225 D CB -0.029 40.791 40.800 0.033 0.000 0.992 225 D HN 0.839 nan 8.370 nan 0.000 0.502 226 T N -2.290 112.293 114.554 0.048 0.000 2.882 226 T HA 0.200 4.551 4.350 0.002 0.000 0.287 226 T C 0.393 175.145 174.700 0.086 0.000 1.014 226 T CA -0.532 61.611 62.100 0.072 0.000 1.049 226 T CB 1.176 70.042 68.868 -0.004 0.000 1.001 226 T HN 0.085 nan 8.240 nan 0.000 0.525 227 H N 1.740 120.810 119.070 -0.000 0.000 2.551 227 H HA 0.199 4.757 4.556 0.002 0.000 0.358 227 H C -1.441 173.778 175.328 -0.181 0.000 1.151 227 H CA -1.729 54.307 56.048 -0.020 0.000 1.374 227 H CB 1.322 31.099 29.762 0.026 0.000 1.473 227 H HN 0.541 nan 8.280 nan 0.000 0.574 228 P HA -0.025 nan 4.420 nan 0.000 0.245 228 P C 0.779 178.090 177.300 0.019 0.000 1.206 228 P CA 0.529 63.535 63.100 -0.157 0.000 0.781 228 P CB 0.106 31.418 31.700 -0.646 0.000 0.994 229 Y N 1.252 121.660 120.300 0.179 0.000 2.256 229 Y HA -0.147 4.404 4.550 0.002 0.000 0.288 229 Y C 2.582 178.497 175.900 0.025 0.000 1.155 229 Y CA 1.156 59.370 58.100 0.191 0.000 1.203 229 Y CB -1.531 37.050 38.460 0.203 0.000 0.980 229 Y HN -0.030 nan 8.280 nan 0.000 0.530 230 A N -0.093 122.733 122.820 0.010 0.000 2.125 230 A HA -0.190 4.131 4.320 0.002 0.000 0.219 230 A C 2.050 179.451 177.584 -0.305 0.000 1.156 230 A CA 1.455 53.380 52.037 -0.186 0.000 0.671 230 A CB -0.557 18.240 19.000 -0.337 0.000 0.794 230 A HN 0.556 nan 8.150 nan 0.000 0.459 231 E N -0.138 119.923 120.200 -0.232 0.000 2.077 231 E HA -0.179 4.172 4.350 0.002 0.000 0.193 231 E C 1.747 178.304 176.600 -0.072 0.000 0.989 231 E CA 1.325 57.662 56.400 -0.105 0.000 0.800 231 E CB -0.309 29.511 29.700 0.200 0.000 0.746 231 E HN 0.738 nan 8.360 nan 0.000 0.452 232 I N 1.055 121.636 120.570 0.017 0.000 2.179 232 I HA -0.264 3.907 4.170 0.002 0.000 0.242 232 I C 2.421 178.555 176.117 0.029 0.000 1.088 232 I CA 1.298 62.604 61.300 0.010 0.000 1.357 232 I CB -0.509 37.515 38.000 0.039 0.000 1.051 232 I HN 0.115 nan 8.210 nan 0.000 0.409 233 T N 0.756 115.318 114.554 0.015 0.000 2.684 233 T HA -0.149 4.201 4.350 0.002 0.000 0.267 233 T C 1.689 176.365 174.700 -0.042 0.000 1.036 233 T CA 1.556 63.666 62.100 0.017 0.000 1.148 233 T CB -0.398 68.474 68.868 0.006 0.000 0.863 233 T HN 0.286 nan 8.240 nan 0.000 0.436 234 N N 0.775 119.356 118.700 -0.198 0.000 2.166 234 N HA -0.007 4.734 4.740 0.002 0.000 0.186 234 N C 1.483 176.902 175.510 -0.151 0.000 1.019 234 N CA 0.692 53.544 53.050 -0.330 0.000 0.856 234 N CB -0.635 37.309 38.487 -0.905 0.000 0.993 234 N HN 0.379 nan 8.380 nan 0.000 0.426 235 F N 1.534 121.376 119.950 -0.180 0.000 2.102 235 F HA -0.051 4.476 4.527 0.001 0.000 0.298 235 F C 1.964 177.823 175.800 0.098 0.000 1.105 235 F CA 1.116 59.151 58.000 0.058 0.000 1.239 235 F CB -0.189 38.833 39.000 0.036 0.000 0.991 235 F HN -0.065 nan 8.300 nan 0.000 0.474 236 L N -0.027 121.343 121.223 0.245 0.000 2.141 236 L HA -0.181 4.160 4.340 0.002 0.000 0.209 236 L C 2.325 179.231 176.870 0.060 0.000 1.094 236 L CA 1.155 56.091 54.840 0.160 0.000 0.763 236 L CB -0.638 41.516 42.059 0.157 0.000 0.908 236 L HN 0.040 nan 8.230 nan 0.000 0.437 237 K N -0.639 119.773 120.400 0.021 0.000 2.152 237 K HA -0.133 4.188 4.320 0.002 0.000 0.206 237 K C 1.986 178.554 176.600 -0.053 0.000 1.048 237 K CA 1.750 58.030 56.287 -0.011 0.000 0.933 237 K CB -0.139 32.347 32.500 -0.024 0.000 0.721 237 K HN 0.297 nan 8.250 nan 0.000 0.447 238 T N -0.563 113.926 114.554 -0.108 0.000 2.953 238 T HA 0.004 4.355 4.350 0.002 0.000 0.247 238 T C 0.580 175.075 174.700 -0.342 0.000 1.029 238 T CA 0.502 62.462 62.100 -0.233 0.000 1.144 238 T CB 0.034 68.713 68.868 -0.315 0.000 0.870 238 T HN 0.194 nan 8.240 nan 0.000 0.446 239 H N 2.349 121.251 119.070 -0.280 0.000 2.745 239 H HA 0.303 4.860 4.556 0.001 0.000 0.235 239 H C 1.000 176.265 175.328 -0.105 0.000 1.815 239 H CA -0.071 55.819 56.048 -0.263 0.000 1.321 239 H CB 0.158 29.602 29.762 -0.531 0.000 1.716 239 H HN 0.238 nan 8.280 nan 0.000 0.546 240 R N 0.548 121.045 120.500 -0.005 0.000 2.189 240 R HA -0.088 4.253 4.340 0.002 0.000 0.223 240 R C 1.183 177.511 176.300 0.047 0.000 1.092 240 R CA 1.160 57.274 56.100 0.023 0.000 0.989 240 R CB 0.207 30.506 30.300 -0.001 0.000 0.876 240 R HN 0.511 nan 8.270 nan 0.000 0.457 241 D N 0.017 120.446 120.400 0.049 0.000 2.349 241 D HA -0.084 4.557 4.640 0.002 0.000 0.224 241 D C 0.803 177.149 176.300 0.078 0.000 1.029 241 D CA 0.555 54.589 54.000 0.056 0.000 0.879 241 D CB 0.176 41.003 40.800 0.045 0.000 0.906 241 D HN -0.022 nan 8.370 nan 0.000 0.528 242 K N 0.531 120.994 120.400 0.105 0.000 2.414 242 K HA 0.097 4.418 4.320 0.002 0.000 0.204 242 K C 1.414 178.087 176.600 0.123 0.000 1.026 242 K CA -0.163 56.196 56.287 0.119 0.000 1.108 242 K CB 0.891 33.486 32.500 0.160 0.000 0.855 242 K HN 0.307 nan 8.250 nan 0.000 0.517 243 E N 1.956 122.237 120.200 0.135 0.000 2.038 243 E HA -0.253 4.098 4.350 0.002 0.000 0.195 243 E C 1.699 178.436 176.600 0.229 0.000 1.000 243 E CA 1.505 58.020 56.400 0.192 0.000 0.803 243 E CB 0.218 30.045 29.700 0.212 0.000 0.750 243 E HN 0.385 nan 8.360 nan 0.000 0.448 244 E N 0.249 120.547 120.200 0.163 0.000 2.051 244 E HA -0.196 4.155 4.350 0.002 0.000 0.192 244 E C 2.216 178.899 176.600 0.137 0.000 0.991 244 E CA 1.287 57.774 56.400 0.145 0.000 0.799 244 E CB -0.145 29.604 29.700 0.081 0.000 0.748 244 E HN 0.339 nan 8.360 nan 0.000 0.449 245 I N 0.390 121.014 120.570 0.090 0.000 2.208 245 I HA -0.270 3.901 4.170 0.002 0.000 0.245 245 I C 2.373 178.488 176.117 -0.002 0.000 1.097 245 I CA 0.739 62.071 61.300 0.054 0.000 1.363 245 I CB -0.123 37.900 38.000 0.038 0.000 1.051 245 I HN 0.095 nan 8.210 nan 0.000 0.413 246 V N 0.323 120.198 119.914 -0.065 0.000 2.295 246 V HA -0.274 3.847 4.120 0.002 0.000 0.246 246 V C 2.151 178.038 176.094 -0.344 0.000 1.049 246 V CA 1.975 64.100 62.300 -0.292 0.000 1.024 246 V CB -0.587 30.987 31.823 -0.415 0.000 0.648 246 V HN 0.247 nan 8.190 nan 0.000 0.447 247 F N -0.075 119.887 119.950 0.020 0.000 2.325 247 F HA 0.009 4.537 4.527 0.002 0.000 0.299 247 F C 2.455 178.375 175.800 0.199 0.000 1.090 247 F CA 1.223 59.275 58.000 0.087 0.000 1.392 247 F CB -0.491 38.579 39.000 0.116 0.000 1.053 247 F HN -0.022 nan 8.300 nan 0.000 0.521 248 R N 0.137 120.835 120.500 0.330 0.000 2.070 248 R HA -0.150 4.191 4.340 0.002 0.000 0.233 248 R C 2.050 178.473 176.300 0.205 0.000 1.137 248 R CA 2.135 58.424 56.100 0.315 0.000 0.945 248 R CB -0.656 29.795 30.300 0.251 0.000 0.845 248 R HN 0.158 nan 8.270 nan 0.000 0.430 249 T N 1.831 116.445 114.554 0.101 0.000 2.652 249 T HA -0.150 4.201 4.350 0.002 0.000 0.267 249 T C 1.821 176.606 174.700 0.142 0.000 1.039 249 T CA 1.568 63.706 62.100 0.063 0.000 1.153 249 T CB -0.205 68.537 68.868 -0.210 0.000 0.863 249 T HN 0.200 nan 8.240 nan 0.000 0.428 250 L N 1.630 122.812 121.223 -0.068 0.000 2.191 250 L HA -0.123 4.218 4.340 0.002 0.000 0.212 250 L C 2.889 179.908 176.870 0.248 0.000 1.103 250 L CA 1.302 56.078 54.840 -0.106 0.000 0.769 250 L CB -0.780 40.953 42.059 -0.543 0.000 0.908 250 L HN 0.415 nan 8.230 nan 0.000 0.438 251 S N -0.637 115.151 115.700 0.146 0.000 2.400 251 S HA -0.248 4.223 4.470 0.002 0.000 0.232 251 S C 1.811 176.398 174.600 -0.023 0.000 1.025 251 S CA 1.120 59.287 58.200 -0.056 0.000 0.993 251 S CB -0.746 62.097 63.200 -0.594 0.000 0.808 251 S HN 0.470 nan 8.310 nan 0.000 0.478 252 Y N 0.312 120.560 120.300 -0.087 0.000 2.571 252 Y HA 0.249 4.800 4.550 0.002 0.000 0.294 252 Y C 0.987 176.719 175.900 -0.280 0.000 1.141 252 Y CA 0.378 58.266 58.100 -0.352 0.000 1.308 252 Y CB -0.203 37.598 38.460 -1.098 0.000 1.002 252 Y HN 0.337 nan 8.280 nan 0.000 0.551 253 F N -1.718 118.652 119.950 0.700 0.000 2.729 253 F HA 0.178 4.706 4.527 0.002 0.000 0.315 253 F C 0.349 176.725 175.800 0.960 0.000 1.102 253 F CA -0.825 57.786 58.000 1.018 0.000 1.204 253 F CB 0.346 39.822 39.000 0.793 0.000 1.052 253 F HN -0.226 nan 8.300 nan 0.000 0.551 254 D N 0.898 121.732 120.400 0.723 0.000 2.343 254 D HA 0.113 4.754 4.640 0.002 0.000 0.255 254 D C 1.514 178.009 176.300 0.325 0.000 1.187 254 D CA 0.408 54.704 54.000 0.493 0.000 0.875 254 D CB 1.867 42.855 40.800 0.312 0.000 1.136 254 D HN 0.333 nan 8.370 nan 0.000 0.469 255 G N 2.867 111.854 108.800 0.311 0.000 2.462 255 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 255 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 255 G C 1.663 176.688 174.900 0.208 0.000 1.121 255 G CA 0.527 45.818 45.100 0.318 0.000 0.758 255 G HN 0.496 nan 8.290 nan 0.000 0.559 256 V N 1.461 121.422 119.914 0.079 0.000 2.343 256 V HA -0.203 3.918 4.120 0.002 0.000 0.247 256 V C 2.582 178.556 176.094 -0.201 0.000 1.051 256 V CA 1.921 64.194 62.300 -0.045 0.000 1.036 256 V CB -0.404 31.329 31.823 -0.149 0.000 0.654 256 V HN 0.337 nan 8.190 nan 0.000 0.451 257 N N -0.345 118.183 118.700 -0.287 0.000 2.270 257 N HA -0.047 4.694 4.740 0.002 0.000 0.181 257 N C 1.616 176.833 175.510 -0.488 0.000 1.016 257 N CA 1.179 53.892 53.050 -0.561 0.000 0.870 257 N CB -0.356 37.629 38.487 -0.836 0.000 0.979 257 N HN 0.441 nan 8.380 nan 0.000 0.431 258 F N 1.453 121.372 119.950 -0.053 0.000 2.163 258 F HA 0.072 4.600 4.527 0.002 0.000 0.297 258 F C 2.395 178.173 175.800 -0.036 0.000 1.094 258 F CA 0.622 58.612 58.000 -0.016 0.000 1.290 258 F CB -0.882 38.105 39.000 -0.021 0.000 1.017 258 F HN -0.019 nan 8.300 nan 0.000 0.483 259 A N 0.197 123.138 122.820 0.202 0.000 1.940 259 A HA -0.109 4.212 4.320 0.002 0.000 0.219 259 A C 2.391 179.954 177.584 -0.035 0.000 1.176 259 A CA 1.753 53.914 52.037 0.207 0.000 0.631 259 A CB -1.321 17.892 19.000 0.356 0.000 0.814 259 A HN 0.294 nan 8.150 nan 0.000 0.446 260 A N -0.725 122.053 122.820 -0.070 0.000 2.125 260 A HA -0.115 4.206 4.320 0.002 0.000 0.219 260 A C 2.129 179.633 177.584 -0.134 0.000 1.156 260 A CA 1.507 53.474 52.037 -0.116 0.000 0.671 260 A CB -0.323 18.541 19.000 -0.227 0.000 0.794 260 A HN 0.581 nan 8.150 nan 0.000 0.459 261 R N -1.173 119.258 120.500 -0.114 0.000 2.335 261 R HA 0.345 4.686 4.340 0.002 0.000 0.210 261 R C 0.587 176.827 176.300 -0.101 0.000 0.892 261 R CA 0.415 56.471 56.100 -0.074 0.000 1.048 261 R CB 0.256 30.564 30.300 0.012 0.000 1.067 261 R HN 0.371 nan 8.270 nan 0.000 0.524 262 A N 1.278 123.975 122.820 -0.205 0.000 2.363 262 A HA 0.248 4.569 4.320 0.002 0.000 0.270 262 A C 0.409 177.762 177.584 -0.384 0.000 1.121 262 A CA -0.165 51.711 52.037 -0.269 0.000 0.800 262 A CB 0.519 19.341 19.000 -0.297 0.000 1.052 262 A HN 0.000 nan 8.150 nan 0.000 0.493 263 K N 1.675 121.977 120.400 -0.163 0.000 2.412 263 K HA 0.172 4.493 4.320 0.002 0.000 0.202 263 K C 0.625 177.243 176.600 0.030 0.000 1.102 263 K CA 0.224 56.458 56.287 -0.088 0.000 1.027 263 K CB -0.071 32.406 32.500 -0.039 0.000 0.931 263 K HN 0.868 nan 8.250 nan 0.000 0.557 264 I N 0.598 121.236 120.570 0.113 0.000 2.662 264 I HA 0.299 4.470 4.170 0.002 0.000 0.291 264 I C -2.414 173.887 176.117 0.307 0.000 1.046 264 I CA -2.317 59.093 61.300 0.185 0.000 1.361 264 I CB 0.284 38.386 38.000 0.169 0.000 1.429 264 I HN -0.256 nan 8.210 nan 0.000 0.558 265 P HA 0.211 nan 4.420 nan 0.000 0.268 265 P C -1.014 176.489 177.300 0.339 0.000 1.205 265 P CA -0.017 63.263 63.100 0.300 0.000 0.771 265 P CB 0.811 32.626 31.700 0.192 0.000 0.858 266 A N 3.105 126.115 122.820 0.316 0.000 2.449 266 A HA 0.669 4.990 4.320 0.002 0.000 0.302 266 A C -1.645 175.864 177.584 -0.125 0.000 1.048 266 A CA -0.650 51.409 52.037 0.037 0.000 0.708 266 A CB 1.139 19.979 19.000 -0.265 0.000 1.274 266 A HN 0.494 nan 8.150 nan 0.000 0.410 267 L N 2.151 123.064 121.223 -0.516 0.000 2.319 267 L HA 0.779 5.120 4.340 0.002 0.000 0.281 267 L C -1.563 175.116 176.870 -0.318 0.000 1.005 267 L CA -0.232 54.236 54.840 -0.620 0.000 0.828 267 L CB 0.358 41.679 42.059 -1.230 0.000 1.227 267 L HN 0.577 nan 8.230 nan 0.000 0.415 268 F N 2.379 122.148 119.950 -0.302 0.000 2.408 268 F HA 0.762 5.290 4.527 0.002 0.000 0.325 268 F C 0.682 176.335 175.800 -0.245 0.000 1.082 268 F CA -0.065 57.781 58.000 -0.256 0.000 1.032 268 F CB 2.014 40.845 39.000 -0.282 0.000 1.259 268 F HN 0.567 nan 8.300 nan 0.000 0.503 269 S N 0.576 116.282 115.700 0.011 0.000 2.564 269 S HA 0.835 5.306 4.470 0.002 0.000 0.274 269 S C -1.598 173.016 174.600 0.023 0.000 1.124 269 S CA -0.763 57.454 58.200 0.029 0.000 0.869 269 S CB 1.710 64.986 63.200 0.127 0.000 1.105 269 S HN 0.773 nan 8.310 nan 0.000 0.472 270 V N 0.978 120.923 119.914 0.051 0.000 2.891 270 V HA 0.812 4.933 4.120 0.002 0.000 0.304 270 V C -0.116 176.075 176.094 0.162 0.000 1.171 270 V CA 0.173 62.502 62.300 0.048 0.000 0.943 270 V CB 1.826 33.576 31.823 -0.121 0.000 1.037 270 V HN 1.482 nan 8.190 nan 0.000 0.427 271 G N 4.938 113.833 108.800 0.159 0.000 2.370 271 G HA2 0.514 4.475 3.960 0.002 0.000 0.317 271 G HA3 0.514 4.475 3.960 0.002 0.000 0.317 271 G C 0.393 175.397 174.900 0.172 0.000 1.162 271 G CA -0.536 44.664 45.100 0.168 0.000 0.922 271 G HN 0.851 nan 8.290 nan 0.000 0.454 272 L N 1.906 123.216 121.223 0.144 0.000 2.376 272 L HA 0.073 4.414 4.340 0.002 0.000 0.219 272 L C 2.119 179.124 176.870 0.226 0.000 1.133 272 L CA 0.829 55.761 54.840 0.153 0.000 0.816 272 L CB -0.043 42.042 42.059 0.044 0.000 0.933 272 L HN 0.551 nan 8.230 nan 0.000 0.449 273 M N -1.202 118.527 119.600 0.217 0.000 2.475 273 M HA 0.100 4.581 4.480 0.002 0.000 0.283 273 M C -0.110 176.300 176.300 0.183 0.000 1.165 273 M CA -0.118 55.363 55.300 0.302 0.000 0.976 273 M CB 0.263 32.999 32.600 0.227 0.000 1.428 273 M HN -0.069 nan 8.290 nan 0.000 0.495 274 D N 2.181 122.659 120.400 0.130 0.000 2.346 274 D HA 0.000 4.641 4.640 0.002 0.000 0.260 274 D C 0.431 176.507 176.300 -0.373 0.000 1.252 274 D CA 0.311 54.307 54.000 -0.006 0.000 0.895 274 D CB 0.599 41.480 40.800 0.134 0.000 1.097 274 D HN 0.304 nan 8.370 nan 0.000 0.489 275 N N 4.596 122.942 118.700 -0.590 0.000 2.270 275 N HA -0.048 4.693 4.740 0.002 0.000 0.198 275 N C 0.865 176.123 175.510 -0.421 0.000 1.117 275 N CA -0.068 52.413 53.050 -0.949 0.000 0.845 275 N CB 0.254 38.194 38.487 -0.912 0.000 0.980 275 N HN 0.319 nan 8.380 nan 0.000 0.486 276 I N 0.188 120.581 120.570 -0.294 0.000 2.685 276 I HA 0.104 4.275 4.170 0.002 0.000 0.251 276 I C 0.145 176.241 176.117 -0.035 0.000 1.102 276 I CA 0.258 61.390 61.300 -0.280 0.000 1.442 276 I CB -0.674 36.898 38.000 -0.713 0.000 1.194 276 I HN 0.058 nan 8.210 nan 0.000 0.448 277 C N 4.069 123.379 119.300 0.017 0.000 2.357 277 C HA 0.413 4.873 4.460 0.002 0.000 0.300 277 C C -2.253 172.862 174.990 0.209 0.000 1.074 277 C CA -1.354 57.831 59.018 0.278 0.000 1.566 277 C CB -0.122 27.835 27.740 0.361 0.000 1.791 277 C HN 0.150 nan 8.230 nan 0.000 0.415 278 P HA 0.110 nan 4.420 nan 0.000 0.267 278 P C -1.736 175.721 177.300 0.261 0.000 1.200 278 P CA -0.857 62.370 63.100 0.212 0.000 0.772 278 P CB 0.311 32.153 31.700 0.236 0.000 0.855 279 P HA -0.190 nan 4.420 nan 0.000 0.219 279 P C 1.321 178.852 177.300 0.385 0.000 1.146 279 P CA 1.680 64.982 63.100 0.337 0.000 0.808 279 P CB -0.407 31.493 31.700 0.334 0.000 0.779 280 S N -0.617 115.236 115.700 0.256 0.000 2.402 280 S HA -0.132 4.339 4.470 0.002 0.000 0.229 280 S C 2.017 176.898 174.600 0.468 0.000 1.021 280 S CA 1.835 60.185 58.200 0.250 0.000 0.974 280 S CB -2.041 61.124 63.200 -0.058 0.000 0.800 280 S HN 0.343 nan 8.310 nan 0.000 0.484 281 T N 0.385 115.146 114.554 0.345 0.000 2.857 281 T HA 0.037 4.388 4.350 0.002 0.000 0.266 281 T C 1.799 176.688 174.700 0.314 0.000 1.048 281 T CA 1.080 63.385 62.100 0.343 0.000 1.139 281 T CB -0.938 68.036 68.868 0.176 0.000 0.874 281 T HN 0.233 nan 8.240 nan 0.000 0.455 282 V N 0.378 120.464 119.914 0.286 0.000 2.307 282 V HA 0.009 4.130 4.120 0.002 0.000 0.245 282 V C 2.400 178.595 176.094 0.168 0.000 1.045 282 V CA 1.503 63.934 62.300 0.218 0.000 1.024 282 V CB -0.969 30.940 31.823 0.143 0.000 0.651 282 V HN 0.356 nan 8.190 nan 0.000 0.449 283 F N 0.822 120.898 119.950 0.210 0.000 2.171 283 F HA -0.098 4.430 4.527 0.002 0.000 0.300 283 F C 2.442 178.363 175.800 0.201 0.000 1.090 283 F CA 1.328 59.449 58.000 0.202 0.000 1.293 283 F CB -0.797 38.318 39.000 0.191 0.000 1.013 283 F HN 0.071 nan 8.300 nan 0.000 0.486 284 A N 0.115 123.184 122.820 0.416 0.000 1.892 284 A HA -0.206 4.115 4.320 0.002 0.000 0.218 284 A C 2.437 180.141 177.584 0.199 0.000 1.188 284 A CA 2.154 54.306 52.037 0.191 0.000 0.631 284 A CB -1.415 17.631 19.000 0.078 0.000 0.822 284 A HN 0.333 nan 8.150 nan 0.000 0.447 285 A N -1.618 121.324 122.820 0.203 0.000 1.877 285 A HA -0.133 4.188 4.320 0.002 0.000 0.216 285 A C 2.197 179.841 177.584 0.101 0.000 1.186 285 A CA 1.791 53.954 52.037 0.209 0.000 0.620 285 A CB -0.910 18.261 19.000 0.286 0.000 0.822 285 A HN 0.804 nan 8.150 nan 0.000 0.443 286 Y N 1.419 121.577 120.300 -0.236 0.000 2.181 286 Y HA -0.200 4.351 4.550 0.002 0.000 0.288 286 Y C 2.075 177.812 175.900 -0.271 0.000 1.146 286 Y CA 2.072 59.763 58.100 -0.682 0.000 1.164 286 Y CB -0.236 37.698 38.460 -0.876 0.000 0.982 286 Y HN 0.326 nan 8.280 nan 0.000 0.515 287 N N -0.887 117.709 118.700 -0.172 0.000 2.244 287 N HA -0.173 4.568 4.740 0.002 0.000 0.183 287 N C 1.273 176.585 175.510 -0.331 0.000 1.016 287 N CA 1.359 54.257 53.050 -0.254 0.000 0.866 287 N CB -0.616 37.791 38.487 -0.133 0.000 0.980 287 N HN 0.441 nan 8.380 nan 0.000 0.430 288 Y N -0.403 119.810 120.300 -0.144 0.000 2.544 288 Y HA 0.066 4.617 4.550 0.002 0.000 0.286 288 Y C 0.231 176.066 175.900 -0.108 0.000 1.141 288 Y CA -0.474 57.550 58.100 -0.128 0.000 1.299 288 Y CB -0.495 37.892 38.460 -0.121 0.000 1.030 288 Y HN 0.009 nan 8.280 nan 0.000 0.543 289 Y N 0.749 120.986 120.300 -0.106 0.000 2.729 289 Y HA 0.160 4.711 4.550 0.002 0.000 0.331 289 Y C 1.234 177.083 175.900 -0.085 0.000 1.208 289 Y CA -0.306 57.746 58.100 -0.080 0.000 1.521 289 Y CB 0.805 39.179 38.460 -0.143 0.000 1.233 289 Y HN 0.091 nan 8.280 nan 0.000 0.539 290 A N 4.612 127.143 122.820 -0.481 0.000 2.238 290 A HA 0.290 4.611 4.320 0.002 0.000 0.210 290 A C 1.192 178.635 177.584 -0.235 0.000 1.179 290 A CA 0.588 52.457 52.037 -0.280 0.000 0.827 290 A CB -0.615 18.252 19.000 -0.222 0.000 0.856 290 A HN 0.849 nan 8.150 nan 0.000 0.488 291 G N -0.116 108.481 108.800 -0.337 0.000 2.522 291 G HA2 0.510 4.471 3.960 0.002 0.000 0.304 291 G HA3 0.510 4.471 3.960 0.002 0.000 0.304 291 G C -2.957 172.074 174.900 0.217 0.000 1.210 291 G CA -1.704 43.403 45.100 0.012 0.000 0.960 291 G HN 0.053 nan 8.290 nan 0.000 0.497 292 P HA 0.190 nan 4.420 nan 0.000 0.265 292 P C -0.603 176.868 177.300 0.286 0.000 1.193 292 P CA 0.305 63.523 63.100 0.196 0.000 0.765 292 P CB 0.505 32.298 31.700 0.155 0.000 0.823 293 K N 1.140 121.684 120.400 0.240 0.000 2.551 293 K HA 0.660 4.981 4.320 0.002 0.000 0.269 293 K C -1.185 175.583 176.600 0.279 0.000 0.949 293 K CA -0.968 55.475 56.287 0.261 0.000 0.849 293 K CB 2.395 34.994 32.500 0.165 0.000 1.411 293 K HN 0.309 nan 8.250 nan 0.000 0.432 294 E N 1.710 122.078 120.200 0.280 0.000 2.393 294 E HA 0.518 4.869 4.350 0.002 0.000 0.273 294 E C -1.446 175.171 176.600 0.028 0.000 0.918 294 E CA -1.052 55.458 56.400 0.184 0.000 0.773 294 E CB 3.007 32.777 29.700 0.117 0.000 1.275 294 E HN 0.539 nan 8.360 nan 0.000 0.451 295 I N 1.038 121.483 120.570 -0.208 0.000 2.533 295 I HA 0.364 4.534 4.170 0.002 0.000 0.290 295 I C -1.210 174.741 176.117 -0.276 0.000 1.056 295 I CA -0.856 60.179 61.300 -0.441 0.000 1.057 295 I CB 1.073 38.379 38.000 -1.157 0.000 1.240 295 I HN 0.310 nan 8.210 nan 0.000 0.423 296 R N 7.771 128.133 120.500 -0.229 0.000 2.265 296 R HA 0.542 4.883 4.340 0.002 0.000 0.319 296 R C -1.067 174.983 176.300 -0.416 0.000 1.006 296 R CA -0.536 55.391 56.100 -0.288 0.000 0.880 296 R CB 1.112 31.312 30.300 -0.166 0.000 1.077 296 R HN 0.565 nan 8.270 nan 0.000 0.454 297 I N 3.685 123.952 120.570 -0.504 0.000 2.354 297 I HA 0.248 4.419 4.170 0.002 0.000 0.292 297 I C -0.628 175.132 176.117 -0.594 0.000 0.989 297 I CA -0.731 60.354 61.300 -0.359 0.000 1.188 297 I CB 1.041 38.965 38.000 -0.126 0.000 1.342 297 I HN 0.386 nan 8.210 nan 0.000 0.457 298 Y N 7.241 127.517 120.300 -0.040 0.000 2.712 298 Y HA 0.320 4.871 4.550 0.002 0.000 0.328 298 Y C -1.838 174.008 175.900 -0.090 0.000 0.995 298 Y CA -2.227 55.839 58.100 -0.056 0.000 1.283 298 Y CB 0.581 39.014 38.460 -0.044 0.000 1.092 298 Y HN 0.460 nan 8.280 nan 0.000 0.519 299 P HA -0.153 nan 4.420 nan 0.000 0.220 299 P C 0.335 177.308 177.300 -0.545 0.000 1.148 299 P CA 1.672 64.531 63.100 -0.402 0.000 0.803 299 P CB 0.131 31.419 31.700 -0.688 0.000 0.782 300 Y N -1.905 118.448 120.300 0.089 0.000 2.467 300 Y HA 0.241 4.791 4.550 0.001 0.000 0.250 300 Y C 0.521 176.466 175.900 0.074 0.000 1.155 300 Y CA -0.603 57.540 58.100 0.073 0.000 1.249 300 Y CB -0.810 37.674 38.460 0.041 0.000 1.146 300 Y HN -0.098 nan 8.280 nan 0.000 0.524 301 N N 0.430 119.223 118.700 0.156 0.000 2.487 301 N HA 0.100 4.841 4.740 0.002 0.000 0.292 301 N C 0.153 175.723 175.510 0.100 0.000 1.108 301 N CA -0.450 52.664 53.050 0.106 0.000 0.956 301 N CB 0.753 39.270 38.487 0.049 0.000 1.176 301 N HN 0.066 nan 8.380 nan 0.000 0.484 302 N N 0.226 118.972 118.700 0.076 0.000 2.477 302 N HA -0.005 4.736 4.740 0.002 0.000 0.284 302 N C 0.800 176.356 175.510 0.077 0.000 1.353 302 N CA 0.125 53.220 53.050 0.075 0.000 0.907 302 N CB 0.009 38.531 38.487 0.058 0.000 1.096 302 N HN 0.564 nan 8.380 nan 0.000 0.479 303 H N 0.566 119.609 119.070 -0.043 0.000 2.524 303 H HA 0.002 4.559 4.556 0.001 0.000 0.282 303 H C 1.600 176.886 175.328 -0.070 0.000 1.016 303 H CA 1.350 57.365 56.048 -0.056 0.000 1.270 303 H CB 0.043 29.756 29.762 -0.081 0.000 1.394 303 H HN 0.495 nan 8.280 nan 0.000 0.568 304 E N 0.400 120.531 120.200 -0.115 0.000 2.265 304 E HA -0.067 4.284 4.350 0.002 0.000 0.196 304 E C 1.463 177.931 176.600 -0.219 0.000 0.996 304 E CA 0.882 57.174 56.400 -0.181 0.000 0.832 304 E CB -0.670 28.960 29.700 -0.116 0.000 0.756 304 E HN 0.513 nan 8.360 nan 0.000 0.491 305 G N 0.564 109.257 108.800 -0.178 0.000 2.574 305 G HA2 -0.373 3.588 3.960 0.002 0.000 0.286 305 G HA3 -0.373 3.588 3.960 0.002 0.000 0.286 305 G C 0.976 175.583 174.900 -0.488 0.000 1.212 305 G CA 0.940 45.913 45.100 -0.211 0.000 0.979 305 G HN 0.641 nan 8.290 nan 0.000 0.557 306 G N 0.486 108.774 108.800 -0.853 0.000 2.813 306 G HA2 0.486 4.447 3.960 0.002 0.000 0.209 306 G HA3 0.486 4.447 3.960 0.002 0.000 0.209 306 G C 1.904 176.510 174.900 -0.489 0.000 1.150 306 G CA 1.566 45.847 45.100 -1.364 0.000 0.785 306 G HN 2.531 nan 8.290 nan 0.000 0.535 307 G N 0.567 109.181 108.800 -0.311 0.000 2.634 307 G HA2 -0.371 3.590 3.960 0.002 0.000 0.309 307 G HA3 -0.371 3.590 3.960 0.002 0.000 0.309 307 G C 1.468 176.284 174.900 -0.140 0.000 1.265 307 G CA 0.804 45.797 45.100 -0.178 0.000 0.998 307 G HN 0.535 nan 8.290 nan 0.000 0.551 308 S N 0.162 115.811 115.700 -0.084 0.000 2.447 308 S HA 0.078 4.549 4.470 0.002 0.000 0.233 308 S C 2.041 176.579 174.600 -0.104 0.000 1.006 308 S CA 1.918 60.042 58.200 -0.127 0.000 0.957 308 S CB -0.276 62.845 63.200 -0.131 0.000 0.773 308 S HN 0.426 nan 8.310 nan 0.000 0.507 309 F N 1.856 121.746 119.950 -0.101 0.000 2.134 309 F HA -0.131 4.397 4.527 0.001 0.000 0.299 309 F C 2.700 178.500 175.800 -0.001 0.000 1.097 309 F CA 1.291 59.276 58.000 -0.025 0.000 1.264 309 F CB -0.523 38.487 39.000 0.017 0.000 1.001 309 F HN 0.158 nan 8.300 nan 0.000 0.479 310 Q N 0.648 120.510 119.800 0.104 0.000 2.167 310 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 310 Q C 2.106 178.113 176.000 0.013 0.000 0.970 310 Q CA 1.562 57.416 55.803 0.085 0.000 0.855 310 Q CB -0.506 28.221 28.738 -0.020 0.000 0.911 310 Q HN 0.306 nan 8.270 nan 0.000 0.438 311 A N -0.471 122.281 122.820 -0.113 0.000 1.908 311 A HA -0.155 4.166 4.320 0.002 0.000 0.218 311 A C 2.239 179.824 177.584 0.002 0.000 1.181 311 A CA 1.775 53.661 52.037 -0.251 0.000 0.627 311 A CB -0.906 17.706 19.000 -0.648 0.000 0.818 311 A HN 0.271 nan 8.150 nan 0.000 0.445 312 V N 0.330 120.270 119.914 0.043 0.000 2.343 312 V HA -0.222 3.899 4.120 0.002 0.000 0.247 312 V C 2.523 178.705 176.094 0.146 0.000 1.051 312 V CA 2.091 64.450 62.300 0.099 0.000 1.036 312 V CB -0.794 31.051 31.823 0.037 0.000 0.654 312 V HN 0.508 nan 8.190 nan 0.000 0.451 313 E N 0.128 120.420 120.200 0.153 0.000 2.118 313 E HA -0.250 4.101 4.350 0.002 0.000 0.195 313 E C 2.256 178.984 176.600 0.213 0.000 0.992 313 E CA 1.374 57.880 56.400 0.176 0.000 0.804 313 E CB -0.294 29.506 29.700 0.166 0.000 0.741 313 E HN 0.712 nan 8.360 nan 0.000 0.458 314 Q N 0.095 120.023 119.800 0.213 0.000 2.049 314 Q HA -0.068 4.273 4.340 0.002 0.000 0.198 314 Q C 2.409 178.681 176.000 0.453 0.000 0.971 314 Q CA 1.149 57.141 55.803 0.315 0.000 0.833 314 Q CB -0.015 28.935 28.738 0.354 0.000 0.896 314 Q HN 0.086 nan 8.270 nan 0.000 0.434 315 V N 1.568 121.726 119.914 0.407 0.000 2.287 315 V HA -0.296 3.825 4.120 0.002 0.000 0.248 315 V C 2.017 178.301 176.094 0.316 0.000 1.053 315 V CA 1.922 64.459 62.300 0.394 0.000 1.027 315 V CB -0.448 31.528 31.823 0.254 0.000 0.646 315 V HN 0.317 nan 8.190 nan 0.000 0.447 316 K N -0.733 119.819 120.400 0.253 0.000 2.097 316 K HA -0.168 4.153 4.320 0.002 0.000 0.205 316 K C 2.112 178.832 176.600 0.201 0.000 1.050 316 K CA 1.728 58.135 56.287 0.200 0.000 0.938 316 K CB -0.381 32.222 32.500 0.170 0.000 0.718 316 K HN 0.448 nan 8.250 nan 0.000 0.442 317 F N 2.030 122.038 119.950 0.097 0.000 2.095 317 F HA -0.184 4.344 4.527 0.002 0.000 0.298 317 F C 1.777 177.573 175.800 -0.008 0.000 1.104 317 F CA 1.407 59.436 58.000 0.047 0.000 1.232 317 F CB -0.166 38.863 39.000 0.049 0.000 0.987 317 F HN -0.122 nan 8.300 nan 0.000 0.475 318 L N 0.156 121.422 121.223 0.070 0.000 2.109 318 L HA -0.178 4.163 4.340 0.002 0.000 0.207 318 L C 2.577 179.409 176.870 -0.063 0.000 1.086 318 L CA 1.519 56.287 54.840 -0.121 0.000 0.760 318 L CB -0.752 41.440 42.059 0.222 0.000 0.910 318 L HN 0.130 nan 8.230 nan 0.000 0.437 319 K N 0.921 121.398 120.400 0.128 0.000 2.032 319 K HA -0.267 4.054 4.320 0.002 0.000 0.209 319 K C 2.247 178.867 176.600 0.033 0.000 1.048 319 K CA 1.723 58.096 56.287 0.144 0.000 0.927 319 K CB -0.010 32.586 32.500 0.159 0.000 0.712 319 K HN 0.081 nan 8.250 nan 0.000 0.441 320 K N 0.477 120.850 120.400 -0.045 0.000 2.026 320 K HA -0.169 4.152 4.320 0.002 0.000 0.208 320 K C 2.244 178.742 176.600 -0.170 0.000 1.048 320 K CA 1.251 57.486 56.287 -0.086 0.000 0.929 320 K CB -0.175 32.272 32.500 -0.087 0.000 0.713 320 K HN 0.127 nan 8.250 nan 0.000 0.439 321 L N 0.429 121.421 121.223 -0.384 0.000 2.012 321 L HA -0.132 4.209 4.340 0.002 0.000 0.210 321 L C 1.701 178.431 176.870 -0.232 0.000 1.073 321 L CA 1.775 56.329 54.840 -0.477 0.000 0.748 321 L CB -0.425 41.089 42.059 -0.908 0.000 0.891 321 L HN 0.134 nan 8.230 nan 0.000 0.431 322 F N -0.253 119.661 119.950 -0.060 0.000 2.811 322 F HA 0.091 4.618 4.527 0.001 0.000 0.301 322 F C 2.200 177.988 175.800 -0.021 0.000 1.151 322 F CA 0.174 58.158 58.000 -0.026 0.000 1.412 322 F CB -0.741 38.257 39.000 -0.003 0.000 1.113 322 F HN 0.236 nan 8.300 nan 0.000 0.579 323 E N 0.616 120.891 120.200 0.124 0.000 2.427 323 E HA 0.135 4.486 4.350 0.002 0.000 0.196 323 E C 1.044 177.673 176.600 0.049 0.000 1.028 323 E CA 0.817 57.259 56.400 0.070 0.000 0.864 323 E CB 0.002 29.728 29.700 0.042 0.000 0.813 323 E HN 0.295 nan 8.360 nan 0.000 0.514 324 K N 0.000 120.427 120.400 0.045 0.000 2.780 324 K HA 0.000 4.321 4.320 0.002 0.000 0.191 324 K CA 0.000 56.311 56.287 0.040 0.000 0.838 324 K CB 0.000 32.527 32.500 0.044 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543