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 1f1x_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEII 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.582 176.600 -0.030 0.000 1.382 4 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 4 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 5 I N 5.432 125.989 120.570 -0.021 0.000 2.312 5 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 5 I C -2.129 173.974 176.117 -0.024 0.000 1.031 5 I CA -2.109 59.168 61.300 -0.038 0.000 1.293 5 I CB 1.078 39.054 38.000 -0.039 0.000 1.403 5 I HN 0.074 nan 8.210 nan 0.000 0.484 6 P HA 0.008 nan 4.420 nan 0.000 0.269 6 P C -0.831 176.425 177.300 -0.073 0.000 1.215 6 P CA -0.497 62.569 63.100 -0.057 0.000 0.780 6 P CB 0.826 32.483 31.700 -0.073 0.000 0.898 7 K N 3.695 124.062 120.400 -0.055 0.000 2.338 7 K HA 0.250 4.570 4.320 -0.000 0.000 0.290 7 K C -2.002 174.524 176.600 -0.123 0.000 1.069 7 K CA -1.674 54.578 56.287 -0.058 0.000 0.941 7 K CB -0.299 32.193 32.500 -0.013 0.000 1.023 7 K HN 0.301 nan 8.250 nan 0.000 0.477 8 P HA -0.072 nan 4.420 nan 0.000 0.271 8 P C 0.517 177.740 177.300 -0.128 0.000 1.233 8 P CA -0.465 62.465 63.100 -0.283 0.000 0.789 8 P CB 0.694 32.023 31.700 -0.618 0.000 0.951 9 V N -0.023 119.834 119.914 -0.096 0.000 2.488 9 V HA -0.051 4.068 4.120 -0.000 0.000 0.246 9 V C 1.229 177.316 176.094 -0.011 0.000 1.046 9 V CA 1.432 63.707 62.300 -0.041 0.000 1.053 9 V CB -1.133 30.668 31.823 -0.036 0.000 0.679 9 V HN 0.671 nan 8.190 nan 0.000 0.458 10 A N 2.516 125.326 122.820 -0.016 0.000 2.540 10 A HA 0.309 4.629 4.320 -0.000 0.000 0.239 10 A C -1.964 175.703 177.584 0.139 0.000 1.061 10 A CA -0.661 51.404 52.037 0.047 0.000 0.758 10 A CB -0.550 18.479 19.000 0.049 0.000 0.991 10 A HN 0.315 nan 8.150 nan 0.000 0.502 11 P HA 0.300 nan 4.420 nan 0.000 0.271 11 P C -0.146 177.171 177.300 0.029 0.000 1.216 11 P CA 0.083 63.220 63.100 0.062 0.000 0.776 11 P CB 0.826 32.528 31.700 0.002 0.000 0.881 12 A N 5.528 128.282 122.820 -0.109 0.000 2.407 12 A HA 0.419 4.739 4.320 -0.000 0.000 0.248 12 A C -1.848 175.508 177.584 -0.380 0.000 1.082 12 A CA -1.235 50.483 52.037 -0.532 0.000 0.785 12 A CB -1.086 17.591 19.000 -0.538 0.000 1.020 12 A HN 0.458 nan 8.150 nan 0.000 0.489 13 P HA 0.067 nan 4.420 nan 0.000 0.271 13 P C -0.916 176.229 177.300 -0.259 0.000 1.218 13 P CA -0.162 62.756 63.100 -0.303 0.000 0.780 13 P CB 0.632 32.099 31.700 -0.389 0.000 0.901 14 D N 2.790 123.087 120.400 -0.171 0.000 2.374 14 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 14 D C -0.156 176.068 176.300 -0.127 0.000 1.229 14 D CA -0.272 53.637 54.000 -0.152 0.000 0.895 14 D CB -0.434 40.303 40.800 -0.104 0.000 1.046 14 D HN 0.205 nan 8.370 nan 0.000 0.498 15 I N 4.928 125.386 120.570 -0.186 0.000 2.371 15 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 15 I C 1.575 177.607 176.117 -0.141 0.000 1.028 15 I CA -0.557 60.655 61.300 -0.147 0.000 1.345 15 I CB 1.553 39.380 38.000 -0.289 0.000 1.407 15 I HN 0.325 nan 8.210 nan 0.000 0.501 16 L N 6.166 127.362 121.223 -0.045 0.000 2.102 16 L HA 0.158 4.498 4.340 -0.000 0.000 0.202 16 L C 0.728 177.595 176.870 -0.004 0.000 1.076 16 L CA 0.735 55.563 54.840 -0.020 0.000 0.761 16 L CB -0.182 41.890 42.059 0.021 0.000 0.921 16 L HN 0.701 nan 8.230 nan 0.000 0.444 17 R N -2.029 118.501 120.500 0.049 0.000 2.829 17 R HA 0.198 4.538 4.340 -0.000 0.000 0.283 17 R C -1.195 175.204 176.300 0.164 0.000 1.013 17 R CA -0.942 55.213 56.100 0.091 0.000 0.848 17 R CB 0.376 30.697 30.300 0.035 0.000 1.291 17 R HN -0.064 nan 8.270 nan 0.000 0.496 18 C N 1.091 120.429 119.300 0.063 0.000 2.648 18 C HA 0.639 5.099 4.460 -0.000 0.000 0.419 18 C C 1.251 176.093 174.990 -0.246 0.000 1.352 18 C CA 0.728 59.562 59.018 -0.305 0.000 1.816 18 C CB -0.249 27.070 27.740 -0.701 0.000 2.598 18 C HN 0.838 nan 8.230 nan 0.000 0.598 19 A N 4.102 126.821 122.820 -0.168 0.000 1.975 19 A HA 0.499 4.819 4.320 -0.000 0.000 0.197 19 A C 0.068 177.744 177.584 0.154 0.000 1.537 19 A CA 0.690 52.748 52.037 0.035 0.000 0.972 19 A CB 0.057 19.215 19.000 0.264 0.000 1.019 19 A HN 1.506 nan 8.150 nan 0.000 0.488 20 Y N -3.301 117.042 120.300 0.072 0.000 2.656 20 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 20 Y C -0.809 175.176 175.900 0.140 0.000 1.179 20 Y CA -1.296 56.866 58.100 0.103 0.000 1.050 20 Y CB 0.581 39.156 38.460 0.192 0.000 1.308 20 Y HN 0.389 nan 8.280 nan 0.000 0.456 21 A N 1.413 124.383 122.820 0.250 0.000 2.365 21 A HA 0.645 4.965 4.320 -0.000 0.000 0.318 21 A C -1.362 176.298 177.584 0.126 0.000 1.091 21 A CA -0.775 51.278 52.037 0.026 0.000 0.763 21 A CB 1.647 20.670 19.000 0.039 0.000 1.248 21 A HN 0.801 nan 8.150 nan 0.000 0.442 22 E N 2.322 122.515 120.200 -0.010 0.000 2.113 22 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 22 E C -1.533 174.988 176.600 -0.132 0.000 0.924 22 E CA -0.335 56.041 56.400 -0.040 0.000 0.764 22 E CB 0.695 30.393 29.700 -0.003 0.000 1.104 22 E HN 0.619 nan 8.360 nan 0.000 0.406 23 L N 4.422 125.546 121.223 -0.165 0.000 2.322 23 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 23 L C -0.394 176.417 176.870 -0.099 0.000 1.014 23 L CA -1.215 53.501 54.840 -0.207 0.000 0.815 23 L CB 1.827 43.701 42.059 -0.309 0.000 1.247 23 L HN 0.356 nan 8.230 nan 0.000 0.421 24 V N 3.969 123.864 119.914 -0.031 0.000 2.530 24 V HA 0.297 4.417 4.120 -0.000 0.000 0.282 24 V C 0.203 176.374 176.094 0.127 0.000 1.048 24 V CA -0.414 61.902 62.300 0.027 0.000 0.997 24 V CB 1.603 33.439 31.823 0.021 0.000 0.987 24 V HN 0.548 nan 8.190 nan 0.000 0.477 25 V N 2.045 122.005 119.914 0.077 0.000 2.864 25 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 25 V C 0.708 176.822 176.094 0.033 0.000 1.073 25 V CA 0.155 62.506 62.300 0.085 0.000 0.956 25 V CB 1.636 33.515 31.823 0.094 0.000 1.023 25 V HN 0.837 nan 8.190 nan 0.000 0.435 26 T N -2.431 112.130 114.554 0.012 0.000 3.044 26 T HA 0.144 4.494 4.350 -0.000 0.000 0.255 26 T C 0.401 175.102 174.700 0.002 0.000 1.073 26 T CA 1.091 63.190 62.100 -0.002 0.000 1.125 26 T CB -0.044 68.811 68.868 -0.021 0.000 0.908 26 T HN 0.816 nan 8.240 nan 0.000 0.480 27 D N 0.371 120.776 120.400 0.007 0.000 2.421 27 D HA 0.256 4.896 4.640 -0.000 0.000 0.254 27 D C 0.608 176.924 176.300 0.027 0.000 1.238 27 D CA -0.589 53.418 54.000 0.011 0.000 0.919 27 D CB 1.726 42.527 40.800 0.002 0.000 1.152 27 D HN 0.032 nan 8.370 nan 0.000 0.552 28 L N 4.511 125.750 121.223 0.027 0.000 2.046 28 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 28 L C 2.180 179.078 176.870 0.047 0.000 1.077 28 L CA 2.322 57.184 54.840 0.036 0.000 0.747 28 L CB -0.399 41.675 42.059 0.025 0.000 0.896 28 L HN 0.526 nan 8.230 nan 0.000 0.432 29 A N -0.783 122.058 122.820 0.035 0.000 1.877 29 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 29 A C 2.325 179.938 177.584 0.049 0.000 1.186 29 A CA 1.936 53.994 52.037 0.036 0.000 0.620 29 A CB -0.478 18.535 19.000 0.022 0.000 0.822 29 A HN 0.474 nan 8.150 nan 0.000 0.443 30 K N -0.087 120.339 120.400 0.043 0.000 2.057 30 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 30 K C 2.353 179.006 176.600 0.088 0.000 1.049 30 K CA 1.481 57.796 56.287 0.046 0.000 0.931 30 K CB -0.205 32.304 32.500 0.015 0.000 0.714 30 K HN 0.427 nan 8.250 nan 0.000 0.440 31 S N 0.875 116.642 115.700 0.112 0.000 2.368 31 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 31 S C 1.910 176.697 174.600 0.311 0.000 1.030 31 S CA 1.031 59.370 58.200 0.232 0.000 0.999 31 S CB -0.164 63.179 63.200 0.237 0.000 0.844 31 S HN 0.297 nan 8.310 nan 0.000 0.459 32 R N 1.530 122.141 120.500 0.186 0.000 2.091 32 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 32 R C 2.166 178.543 176.300 0.129 0.000 1.136 32 R CA 1.734 57.924 56.100 0.150 0.000 0.959 32 R CB -0.394 29.951 30.300 0.076 0.000 0.856 32 R HN 0.385 nan 8.270 nan 0.000 0.437 33 N N -0.243 118.520 118.700 0.104 0.000 2.104 33 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 33 N C 1.522 177.076 175.510 0.074 0.000 1.024 33 N CA 1.608 54.699 53.050 0.069 0.000 0.853 33 N CB -0.288 38.236 38.487 0.061 0.000 1.008 33 N HN 0.244 nan 8.380 nan 0.000 0.424 34 F N -0.365 119.542 119.950 -0.073 0.000 2.098 34 F HA -0.046 4.481 4.527 -0.000 0.000 0.294 34 F C 1.505 177.158 175.800 -0.245 0.000 1.107 34 F CA 1.355 59.237 58.000 -0.196 0.000 1.234 34 F CB -0.494 38.319 39.000 -0.311 0.000 1.002 34 F HN 0.073 nan 8.300 nan 0.000 0.472 35 Y N -0.875 119.477 120.300 0.087 0.000 2.337 35 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 35 Y C 2.240 178.032 175.900 -0.179 0.000 1.123 35 Y CA 1.343 59.395 58.100 -0.080 0.000 1.201 35 Y CB -0.587 37.896 38.460 0.039 0.000 1.011 35 Y HN -0.082 nan 8.280 nan 0.000 0.545 36 V N -0.855 119.068 119.914 0.015 0.000 2.490 36 V HA -0.110 4.010 4.120 -0.000 0.000 0.238 36 V C 1.576 177.600 176.094 -0.115 0.000 1.056 36 V CA 1.426 63.685 62.300 -0.069 0.000 1.075 36 V CB -0.313 31.495 31.823 -0.025 0.000 0.746 36 V HN 0.202 nan 8.190 nan 0.000 0.479 37 D N 0.358 120.708 120.400 -0.083 0.000 2.123 37 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 37 D C 2.115 178.332 176.300 -0.139 0.000 0.976 37 D CA 1.191 55.136 54.000 -0.091 0.000 0.831 37 D CB 0.007 40.777 40.800 -0.050 0.000 0.974 37 D HN 0.285 nan 8.370 nan 0.000 0.469 38 V N 0.975 120.771 119.914 -0.196 0.000 2.273 38 V HA -0.097 4.023 4.120 -0.000 0.000 0.242 38 V C 2.492 178.383 176.094 -0.337 0.000 1.035 38 V CA 0.986 63.124 62.300 -0.271 0.000 1.013 38 V CB -0.298 31.298 31.823 -0.379 0.000 0.652 38 V HN 0.122 nan 8.190 nan 0.000 0.452 39 L N 0.152 121.113 121.223 -0.437 0.000 2.446 39 L HA 0.290 4.630 4.340 -0.000 0.000 0.219 39 L C 1.768 178.440 176.870 -0.330 0.000 1.116 39 L CA 0.942 55.535 54.840 -0.412 0.000 0.844 39 L CB -0.436 41.326 42.059 -0.495 0.000 0.970 39 L HN 0.613 nan 8.230 nan 0.000 0.457 40 G N 0.678 109.303 108.800 -0.292 0.000 2.136 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 40 G C 0.251 174.883 174.900 -0.447 0.000 0.989 40 G CA -0.165 44.742 45.100 -0.321 0.000 0.682 40 G HN 0.196 nan 8.290 nan 0.000 0.522 41 L N 0.933 121.944 121.223 -0.353 0.000 2.473 41 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 41 L C 1.015 177.639 176.870 -0.410 0.000 1.215 41 L CA -0.584 54.055 54.840 -0.335 0.000 0.823 41 L CB 0.351 42.290 42.059 -0.200 0.000 1.099 41 L HN 0.188 nan 8.230 nan 0.000 0.483 42 H N 0.991 120.057 119.070 -0.008 0.000 2.489 42 H HA 0.226 4.782 4.556 -0.000 0.000 0.322 42 H C -0.614 174.717 175.328 0.005 0.000 1.091 42 H CA -0.660 55.394 56.048 0.011 0.000 1.291 42 H CB 1.634 31.416 29.762 0.034 0.000 1.436 42 H HN 0.192 nan 8.280 nan 0.000 0.480 43 V N 3.450 123.414 119.914 0.084 0.000 2.439 43 V HA -0.047 4.073 4.120 -0.000 0.000 0.271 43 V C 1.058 177.183 176.094 0.052 0.000 1.040 43 V CA 0.265 62.600 62.300 0.058 0.000 1.002 43 V CB 1.028 32.868 31.823 0.029 0.000 1.000 43 V HN 0.832 nan 8.190 nan 0.000 0.477 44 S N 3.462 119.179 115.700 0.028 0.000 2.439 44 S HA 0.158 4.628 4.470 -0.000 0.000 0.224 44 S C -0.089 174.557 174.600 0.076 0.000 1.029 44 S CA 0.504 58.663 58.200 -0.069 0.000 0.946 44 S CB 0.084 63.026 63.200 -0.431 0.000 0.797 44 S HN 0.752 nan 8.310 nan 0.000 0.504 45 Y N 0.978 121.286 120.300 0.012 0.000 2.573 45 Y HA 0.423 4.973 4.550 -0.000 0.000 0.328 45 Y C -1.892 174.093 175.900 0.142 0.000 1.170 45 Y CA -1.014 57.107 58.100 0.034 0.000 1.078 45 Y CB 0.831 39.237 38.460 -0.089 0.000 1.341 45 Y HN 0.188 nan 8.280 nan 0.000 0.459 46 E N 2.975 122.828 120.200 -0.579 0.000 2.390 46 E HA 0.602 4.952 4.350 -0.000 0.000 0.280 46 E C -2.064 174.294 176.600 -0.403 0.000 0.992 46 E CA -0.909 55.359 56.400 -0.220 0.000 0.790 46 E CB 3.047 32.699 29.700 -0.081 0.000 1.248 46 E HN 0.494 nan 8.360 nan 0.000 0.447 47 D N 0.136 120.488 120.400 -0.079 0.000 3.009 47 D HA 0.132 4.772 4.640 -0.000 0.000 0.318 47 D C 0.207 176.517 176.300 0.017 0.000 1.273 47 D CA -0.633 53.346 54.000 -0.034 0.000 1.001 47 D CB 0.106 40.956 40.800 0.084 0.000 1.411 47 D HN 0.493 nan 8.370 nan 0.000 0.577 48 E N -0.995 119.223 120.200 0.030 0.000 2.418 48 E HA 0.020 4.370 4.350 -0.000 0.000 0.197 48 E C 0.567 177.188 176.600 0.035 0.000 1.026 48 E CA 0.540 56.956 56.400 0.026 0.000 0.862 48 E CB -0.045 29.669 29.700 0.023 0.000 0.799 48 E HN 0.269 nan 8.360 nan 0.000 0.518 49 N N -0.138 118.596 118.700 0.057 0.000 2.397 49 N HA 0.066 4.806 4.740 -0.000 0.000 0.190 49 N C -0.002 175.535 175.510 0.045 0.000 1.099 49 N CA 0.402 53.483 53.050 0.052 0.000 0.876 49 N CB 0.831 39.356 38.487 0.063 0.000 1.143 49 N HN 0.088 nan 8.380 nan 0.000 0.468 50 Q N 0.126 119.975 119.800 0.081 0.000 2.416 50 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 50 Q C -1.170 174.877 176.000 0.079 0.000 1.067 50 Q CA -0.457 55.369 55.803 0.038 0.000 0.809 50 Q CB 3.091 31.870 28.738 0.068 0.000 1.418 50 Q HN -0.001 nan 8.270 nan 0.000 0.411 51 I N 1.616 122.155 120.570 -0.051 0.000 2.498 51 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 51 I C -1.421 174.627 176.117 -0.115 0.000 1.032 51 I CA -0.846 60.465 61.300 0.017 0.000 1.073 51 I CB 1.252 39.245 38.000 -0.011 0.000 1.251 51 I HN 0.515 nan 8.210 nan 0.000 0.426 52 Y N 6.392 126.687 120.300 -0.009 0.000 2.328 52 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 52 Y C -0.315 175.560 175.900 -0.043 0.000 0.966 52 Y CA -0.568 57.494 58.100 -0.064 0.000 1.136 52 Y CB 1.357 39.833 38.460 0.027 0.000 1.170 52 Y HN 0.269 nan 8.280 nan 0.000 0.470 53 L N 4.813 126.073 121.223 0.062 0.000 2.370 53 L HA 0.756 5.096 4.340 -0.000 0.000 0.266 53 L C -0.509 176.426 176.870 0.109 0.000 1.002 53 L CA -1.138 53.735 54.840 0.055 0.000 0.818 53 L CB 2.625 44.675 42.059 -0.015 0.000 1.325 53 L HN 0.627 nan 8.230 nan 0.000 0.418 54 R N 0.153 120.721 120.500 0.112 0.000 2.808 54 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 54 R C -0.786 175.630 176.300 0.192 0.000 0.995 54 R CA -0.683 55.503 56.100 0.143 0.000 0.917 54 R CB 1.877 32.220 30.300 0.071 0.000 1.217 54 R HN 0.640 nan 8.270 nan 0.000 0.471 55 S N 0.847 116.679 115.700 0.221 0.000 2.655 55 S HA 0.143 4.613 4.470 -0.000 0.000 0.265 55 S C 0.694 175.463 174.600 0.282 0.000 1.240 55 S CA -0.735 57.618 58.200 0.255 0.000 0.986 55 S CB 0.412 63.794 63.200 0.302 0.000 0.985 55 S HN 0.598 nan 8.310 nan 0.000 0.562 56 F N 1.291 121.315 119.950 0.124 0.000 2.161 56 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 56 F C 2.087 177.918 175.800 0.052 0.000 1.089 56 F CA 1.820 59.849 58.000 0.048 0.000 1.282 56 F CB -0.308 38.747 39.000 0.092 0.000 1.010 56 F HN 0.761 nan 8.300 nan 0.000 0.485 57 E N -0.636 119.668 120.200 0.172 0.000 2.481 57 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 57 E C 0.171 176.802 176.600 0.051 0.000 1.027 57 E CA -0.176 56.271 56.400 0.079 0.000 0.900 57 E CB 0.138 29.942 29.700 0.174 0.000 0.993 57 E HN 0.178 nan 8.360 nan 0.000 0.482 58 E N 0.420 120.648 120.200 0.047 0.000 2.354 58 E HA 0.023 4.373 4.350 -0.000 0.000 0.269 58 E C 0.030 176.626 176.600 -0.008 0.000 1.036 58 E CA -0.152 56.248 56.400 0.000 0.000 0.876 58 E CB 0.433 30.121 29.700 -0.019 0.000 1.009 58 E HN 0.136 nan 8.360 nan 0.000 0.416 59 F N 3.952 123.830 119.950 -0.120 0.000 2.712 59 F HA 0.323 4.850 4.527 -0.000 0.000 0.297 59 F C 0.607 176.294 175.800 -0.188 0.000 1.114 59 F CA -0.637 57.263 58.000 -0.167 0.000 1.305 59 F CB -0.600 38.258 39.000 -0.236 0.000 1.086 59 F HN 0.372 nan 8.300 nan 0.000 0.599 60 I N -0.551 119.405 120.570 -1.023 0.000 3.138 60 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 60 I C 2.126 178.080 176.117 -0.273 0.000 1.148 60 I CA -0.310 60.615 61.300 -0.625 0.000 1.315 60 I CB 0.209 37.869 38.000 -0.566 0.000 1.426 60 I HN 0.144 nan 8.210 nan 0.000 0.615 61 H N 1.972 120.856 119.070 -0.311 0.000 2.387 61 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 61 H C -0.107 175.156 175.328 -0.109 0.000 1.099 61 H CA 2.002 57.927 56.048 -0.204 0.000 1.315 61 H CB 0.158 29.800 29.762 -0.201 0.000 1.380 61 H HN 0.819 nan 8.280 nan 0.000 0.513 62 H N -3.222 115.813 119.070 -0.059 0.000 3.003 62 H HA 0.190 4.745 4.556 -0.000 0.000 0.327 62 H C -0.506 174.826 175.328 0.006 0.000 1.353 62 H CA -0.789 55.227 56.048 -0.054 0.000 1.142 62 H CB 0.672 30.439 29.762 0.009 0.000 1.864 62 H HN -0.016 nan 8.280 nan 0.000 0.529 63 N N -0.077 118.774 118.700 0.251 0.000 2.227 63 N HA 0.118 4.858 4.740 -0.000 0.000 0.196 63 N C -0.455 175.269 175.510 0.356 0.000 1.142 63 N CA 0.154 53.378 53.050 0.290 0.000 0.887 63 N CB 1.441 40.108 38.487 0.300 0.000 1.022 63 N HN 0.403 nan 8.380 nan 0.000 0.500 64 L N 0.694 122.077 121.223 0.267 0.000 2.493 64 L HA 0.481 4.821 4.340 -0.000 0.000 0.265 64 L C -1.670 175.116 176.870 -0.140 0.000 0.954 64 L CA -0.690 54.219 54.840 0.115 0.000 0.844 64 L CB 2.211 44.321 42.059 0.085 0.000 1.302 64 L HN -0.316 nan 8.230 nan 0.000 0.405 65 V N 5.799 125.559 119.914 -0.256 0.000 2.444 65 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 65 V C -0.359 175.510 176.094 -0.375 0.000 1.022 65 V CA -0.519 61.448 62.300 -0.556 0.000 0.850 65 V CB 1.675 33.048 31.823 -0.749 0.000 0.992 65 V HN 0.596 nan 8.190 nan 0.000 0.426 66 L N 4.330 125.338 121.223 -0.359 0.000 2.272 66 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 66 L C 0.086 176.845 176.870 -0.184 0.000 1.032 66 L CA -0.078 54.628 54.840 -0.224 0.000 0.810 66 L CB 1.581 43.539 42.059 -0.169 0.000 1.205 66 L HN 0.546 nan 8.230 nan 0.000 0.422 67 T N 2.662 117.142 114.554 -0.123 0.000 2.809 67 T HA 0.202 4.552 4.350 -0.000 0.000 0.284 67 T C -0.214 174.469 174.700 -0.029 0.000 0.992 67 T CA -0.658 61.393 62.100 -0.081 0.000 0.957 67 T CB 1.593 70.413 68.868 -0.079 0.000 0.942 67 T HN 0.429 nan 8.240 nan 0.000 0.439 68 K N 2.343 122.737 120.400 -0.011 0.000 2.451 68 K HA 0.465 4.785 4.320 -0.000 0.000 0.280 68 K C 0.275 176.878 176.600 0.005 0.000 1.020 68 K CA 0.031 56.320 56.287 0.004 0.000 1.008 68 K CB 0.067 32.574 32.500 0.010 0.000 0.917 68 K HN 0.818 nan 8.250 nan 0.000 0.478 69 G N 3.242 112.046 108.800 0.007 0.000 2.608 69 G HA2 0.297 4.257 3.960 -0.000 0.000 0.291 69 G HA3 0.297 4.257 3.960 -0.000 0.000 0.291 69 G C -2.489 172.413 174.900 0.002 0.000 1.425 69 G CA -0.923 44.180 45.100 0.005 0.000 0.787 69 G HN 0.465 nan 8.290 nan 0.000 0.484 70 P HA 0.127 nan 4.420 nan 0.000 0.224 70 P C 0.165 177.458 177.300 -0.011 0.000 1.157 70 P CA 0.519 63.615 63.100 -0.006 0.000 0.799 70 P CB 0.701 32.397 31.700 -0.007 0.000 0.809 71 V N 0.641 120.550 119.914 -0.009 0.000 2.482 71 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 71 V C 0.137 176.231 176.094 0.001 0.000 1.026 71 V CA -1.390 60.901 62.300 -0.014 0.000 0.856 71 V CB 1.365 33.177 31.823 -0.018 0.000 1.001 71 V HN 0.085 nan 8.190 nan 0.000 0.424 72 A N 3.954 126.769 122.820 -0.008 0.000 2.477 72 A HA 0.849 5.169 4.320 -0.000 0.000 0.246 72 A C 0.427 178.076 177.584 0.107 0.000 1.078 72 A CA 0.736 52.797 52.037 0.040 0.000 0.770 72 A CB 0.359 19.289 19.000 -0.116 0.000 1.011 72 A HN 1.975 nan 8.150 nan 0.000 0.494 73 A N 1.371 124.335 122.820 0.239 0.000 2.522 73 A HA 0.516 4.836 4.320 -0.000 0.000 0.291 73 A C -1.192 176.406 177.584 0.024 0.000 1.039 73 A CA -0.584 51.545 52.037 0.154 0.000 0.643 73 A CB 0.127 19.142 19.000 0.023 0.000 1.310 73 A HN 1.964 nan 8.150 nan 0.000 0.436 74 L N 0.828 122.018 121.223 -0.055 0.000 2.313 74 L HA 0.545 4.885 4.340 -0.000 0.000 0.282 74 L C 1.076 177.876 176.870 -0.116 0.000 1.092 74 L CA 0.451 55.208 54.840 -0.138 0.000 0.831 74 L CB 0.625 42.608 42.059 -0.126 0.000 1.159 74 L HN 0.859 nan 8.230 nan 0.000 0.442 75 K N 3.915 124.239 120.400 -0.127 0.000 2.242 75 K HA 0.466 4.786 4.320 -0.000 0.000 0.200 75 K C -0.149 176.359 176.600 -0.153 0.000 1.050 75 K CA 0.681 56.899 56.287 -0.114 0.000 0.981 75 K CB 0.349 32.796 32.500 -0.088 0.000 0.795 75 K HN 0.765 nan 8.250 nan 0.000 0.477 76 A N 0.702 123.405 122.820 -0.194 0.000 2.577 76 A HA 0.508 4.828 4.320 -0.000 0.000 0.297 76 A C -1.558 175.775 177.584 -0.418 0.000 1.060 76 A CA -0.816 51.058 52.037 -0.271 0.000 0.697 76 A CB 1.082 19.910 19.000 -0.287 0.000 1.281 76 A HN 0.135 nan 8.150 nan 0.000 0.402 77 M N 2.039 121.309 119.600 -0.551 0.000 2.101 77 M HA 0.603 5.083 4.480 -0.000 0.000 0.340 77 M C 0.123 175.846 176.300 -0.963 0.000 1.057 77 M CA -0.116 54.552 55.300 -1.054 0.000 0.984 77 M CB 1.892 33.607 32.600 -1.474 0.000 1.560 77 M HN 0.905 nan 8.290 nan 0.000 0.435 78 A N 3.568 125.851 122.820 -0.896 0.000 2.317 78 A HA 0.898 5.218 4.320 -0.000 0.000 0.327 78 A C -1.295 175.944 177.584 -0.575 0.000 1.178 78 A CA -0.447 51.156 52.037 -0.723 0.000 0.817 78 A CB 0.521 18.894 19.000 -1.045 0.000 1.189 78 A HN 0.713 nan 8.150 nan 0.000 0.489 79 F N 0.895 120.705 119.950 -0.234 0.000 2.495 79 F HA 0.553 5.080 4.527 -0.000 0.000 0.327 79 F C 0.690 176.357 175.800 -0.221 0.000 1.103 79 F CA -0.441 57.476 58.000 -0.138 0.000 0.949 79 F CB 1.899 40.816 39.000 -0.139 0.000 1.142 79 F HN 0.653 nan 8.300 nan 0.000 0.457 80 R N 2.421 122.819 120.500 -0.169 0.000 2.390 80 R HA 0.646 4.986 4.340 -0.000 0.000 0.291 80 R C -0.837 175.369 176.300 -0.156 0.000 1.070 80 R CA -0.537 55.212 56.100 -0.585 0.000 1.014 80 R CB 0.983 30.981 30.300 -0.504 0.000 1.007 80 R HN 0.633 nan 8.270 nan 0.000 0.466 81 V N 1.683 121.542 119.914 -0.092 0.000 3.093 81 V HA 0.425 4.545 4.120 -0.000 0.000 0.320 81 V C 1.189 177.373 176.094 0.150 0.000 1.093 81 V CA -0.770 61.568 62.300 0.062 0.000 1.016 81 V CB 1.769 33.649 31.823 0.095 0.000 1.096 81 V HN 0.924 nan 8.190 nan 0.000 0.452 82 R N 0.531 121.077 120.500 0.077 0.000 2.092 82 R HA 0.054 4.393 4.340 -0.000 0.000 0.231 82 R C 0.828 177.106 176.300 -0.036 0.000 1.119 82 R CA 1.598 57.747 56.100 0.082 0.000 0.970 82 R CB -0.031 30.270 30.300 0.002 0.000 0.864 82 R HN 1.057 nan 8.270 nan 0.000 0.440 83 T N -5.103 109.327 114.554 -0.206 0.000 2.864 83 T HA 0.364 4.714 4.350 -0.000 0.000 0.299 83 T C -2.450 171.967 174.700 -0.471 0.000 1.166 83 T CA -1.893 59.850 62.100 -0.596 0.000 1.007 83 T CB 2.202 70.873 68.868 -0.328 0.000 1.219 83 T HN -0.263 nan 8.240 nan 0.000 0.506 84 P HA -0.033 nan 4.420 nan 0.000 0.216 84 P C 1.006 178.282 177.300 -0.041 0.000 1.150 84 P CA 1.075 64.090 63.100 -0.142 0.000 0.837 84 P CB 0.041 31.673 31.700 -0.113 0.000 0.786 85 E N -0.762 119.385 120.200 -0.088 0.000 2.268 85 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 85 E C 1.549 178.133 176.600 -0.028 0.000 0.995 85 E CA 0.828 57.201 56.400 -0.044 0.000 0.836 85 E CB -0.917 28.748 29.700 -0.059 0.000 0.763 85 E HN 0.324 nan 8.360 nan 0.000 0.491 86 D N -0.293 120.083 120.400 -0.040 0.000 2.264 86 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 86 D C 1.644 177.949 176.300 0.008 0.000 0.966 86 D CA 0.554 54.534 54.000 -0.033 0.000 0.864 86 D CB 0.309 41.085 40.800 -0.040 0.000 0.933 86 D HN 0.096 nan 8.370 nan 0.000 0.499 87 V N 1.503 121.462 119.914 0.075 0.000 2.379 87 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 87 V C 1.972 178.127 176.094 0.102 0.000 1.044 87 V CA 1.397 63.780 62.300 0.138 0.000 1.036 87 V CB -0.271 31.676 31.823 0.207 0.000 0.664 87 V HN 0.060 nan 8.190 nan 0.000 0.453 88 D N 0.226 120.670 120.400 0.072 0.000 2.144 88 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 88 D C 2.213 178.543 176.300 0.051 0.000 0.984 88 D CA 1.140 55.179 54.000 0.064 0.000 0.834 88 D CB -0.100 40.726 40.800 0.044 0.000 0.955 88 D HN 0.441 nan 8.370 nan 0.000 0.465 89 K N 0.763 121.172 120.400 0.015 0.000 2.057 89 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 89 K C 2.206 178.805 176.600 -0.000 0.000 1.050 89 K CA 1.009 57.293 56.287 -0.005 0.000 0.935 89 K CB -0.060 32.405 32.500 -0.059 0.000 0.715 89 K HN -0.004 nan 8.250 nan 0.000 0.439 90 A N 1.620 124.406 122.820 -0.056 0.000 1.908 90 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 90 A C 2.083 179.787 177.584 0.201 0.000 1.181 90 A CA 1.810 53.803 52.037 -0.073 0.000 0.627 90 A CB -0.466 18.350 19.000 -0.307 0.000 0.818 90 A HN 0.433 nan 8.150 nan 0.000 0.445 91 E N -0.224 120.079 120.200 0.172 0.000 2.047 91 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 91 E C 2.143 178.856 176.600 0.189 0.000 0.987 91 E CA 0.998 57.522 56.400 0.205 0.000 0.799 91 E CB -0.273 29.523 29.700 0.160 0.000 0.752 91 E HN 0.519 nan 8.360 nan 0.000 0.449 92 A N 0.190 123.094 122.820 0.139 0.000 1.933 92 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 92 A C 2.030 179.686 177.584 0.120 0.000 1.175 92 A CA 1.438 53.540 52.037 0.108 0.000 0.628 92 A CB -0.904 18.143 19.000 0.078 0.000 0.814 92 A HN 0.567 nan 8.150 nan 0.000 0.444 93 Y N -1.228 119.061 120.300 -0.018 0.000 2.145 93 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 93 Y C 2.178 177.989 175.900 -0.148 0.000 1.145 93 Y CA 2.154 60.183 58.100 -0.118 0.000 1.148 93 Y CB -0.360 37.971 38.460 -0.216 0.000 0.981 93 Y HN 0.383 nan 8.280 nan 0.000 0.507 94 Y N 0.095 120.523 120.300 0.213 0.000 2.373 94 Y HA -0.215 4.335 4.550 -0.000 0.000 0.293 94 Y C 2.460 178.390 175.900 0.050 0.000 1.129 94 Y CA 1.263 59.447 58.100 0.140 0.000 1.226 94 Y CB -0.272 38.306 38.460 0.197 0.000 1.000 94 Y HN 0.188 nan 8.280 nan 0.000 0.549 95 Q N 0.272 120.175 119.800 0.172 0.000 2.084 95 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 95 Q C 2.100 178.112 176.000 0.019 0.000 0.978 95 Q CA 1.592 57.450 55.803 0.092 0.000 0.844 95 Q CB -0.442 28.341 28.738 0.075 0.000 0.898 95 Q HN 0.617 nan 8.270 nan 0.000 0.426 96 E N 0.324 120.504 120.200 -0.033 0.000 2.153 96 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 96 E C 1.424 177.948 176.600 -0.125 0.000 0.988 96 E CA 0.444 56.788 56.400 -0.094 0.000 0.811 96 E CB 0.158 29.767 29.700 -0.153 0.000 0.746 96 E HN 0.103 nan 8.360 nan 0.000 0.466 97 L N -0.167 120.965 121.223 -0.151 0.000 2.552 97 L HA 0.140 4.480 4.340 -0.000 0.000 0.227 97 L C 1.547 178.381 176.870 -0.061 0.000 1.146 97 L CA 1.368 56.121 54.840 -0.145 0.000 0.858 97 L CB -0.179 41.772 42.059 -0.180 0.000 0.969 97 L HN 0.354 nan 8.230 nan 0.000 0.451 98 G N -1.831 106.955 108.800 -0.022 0.000 2.143 98 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 98 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 98 G C 0.413 175.326 174.900 0.021 0.000 0.991 98 G CA 0.166 45.263 45.100 -0.004 0.000 0.689 98 G HN 0.327 nan 8.290 nan 0.000 0.522 99 C N 0.163 119.505 119.300 0.069 0.000 2.459 99 C HA 0.654 5.114 4.460 -0.000 0.000 0.374 99 C C 1.294 176.332 174.990 0.079 0.000 1.241 99 C CA -0.826 58.243 59.018 0.085 0.000 2.352 99 C CB 0.977 28.830 27.740 0.189 0.000 2.490 99 C HN 0.672 nan 8.230 nan 0.000 0.583 100 R N 1.511 122.038 120.500 0.045 0.000 2.491 100 R HA 0.409 4.749 4.340 -0.000 0.000 0.283 100 R C 0.043 176.379 176.300 0.060 0.000 1.072 100 R CA 0.489 56.615 56.100 0.044 0.000 1.048 100 R CB 0.482 30.794 30.300 0.020 0.000 0.983 100 R HN 0.983 nan 8.270 nan 0.000 0.450 101 T N 0.348 114.952 114.554 0.083 0.000 2.906 101 T HA 0.408 4.758 4.350 -0.000 0.000 0.295 101 T C -0.910 173.870 174.700 0.132 0.000 1.075 101 T CA -0.970 61.195 62.100 0.108 0.000 1.005 101 T CB 1.953 70.908 68.868 0.144 0.000 1.136 101 T HN 0.681 nan 8.240 nan 0.000 0.498 102 E N 0.528 120.842 120.200 0.191 0.000 2.278 102 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 102 E C -1.291 175.525 176.600 0.361 0.000 0.890 102 E CA -0.813 55.743 56.400 0.260 0.000 0.770 102 E CB 1.826 31.725 29.700 0.331 0.000 1.212 102 E HN 0.632 nan 8.360 nan 0.000 0.415 103 R N 3.206 123.843 120.500 0.228 0.000 2.387 103 R HA 0.454 4.794 4.340 -0.000 0.000 0.314 103 R C -1.157 175.167 176.300 0.039 0.000 0.958 103 R CA -0.411 55.806 56.100 0.195 0.000 0.846 103 R CB 1.004 31.391 30.300 0.145 0.000 1.147 103 R HN 0.455 nan 8.270 nan 0.000 0.447 104 R N 4.041 124.511 120.500 -0.050 0.000 2.451 104 R HA 0.252 4.592 4.340 -0.000 0.000 0.307 104 R C 0.192 176.454 176.300 -0.064 0.000 0.965 104 R CA -0.743 55.224 56.100 -0.222 0.000 0.865 104 R CB 1.723 31.616 30.300 -0.679 0.000 1.174 104 R HN 0.620 nan 8.270 nan 0.000 0.455 105 K N 0.794 121.176 120.400 -0.031 0.000 2.283 105 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 105 K C 0.081 176.684 176.600 0.006 0.000 1.048 105 K CA 0.964 57.260 56.287 0.016 0.000 0.948 105 K CB 0.292 32.799 32.500 0.013 0.000 0.742 105 K HN 0.473 nan 8.250 nan 0.000 0.458 106 D N 0.048 120.422 120.400 -0.044 0.000 2.462 106 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 106 D C 0.374 176.639 176.300 -0.058 0.000 1.173 106 D CA 0.225 54.199 54.000 -0.043 0.000 0.831 106 D CB 0.918 41.684 40.800 -0.057 0.000 1.001 106 D HN 0.251 nan 8.370 nan 0.000 0.499 107 G N 0.367 109.134 108.800 -0.055 0.000 2.730 107 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 107 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 107 G C -0.019 174.830 174.900 -0.085 0.000 1.343 107 G CA -0.828 44.273 45.100 0.002 0.000 0.826 107 G HN 0.126 nan 8.290 nan 0.000 0.582 108 F N 0.094 120.069 119.950 0.042 0.000 2.656 108 F HA 0.411 4.938 4.527 -0.000 0.000 0.291 108 F C 1.650 177.470 175.800 0.033 0.000 1.122 108 F CA 0.950 58.976 58.000 0.043 0.000 1.427 108 F CB 0.690 39.728 39.000 0.064 0.000 1.125 108 F HN 0.783 nan 8.300 nan 0.000 0.583 109 V N -2.971 117.068 119.914 0.209 0.000 3.130 109 V HA 0.487 4.607 4.120 -0.000 0.000 0.310 109 V C -0.390 175.732 176.094 0.045 0.000 1.158 109 V CA -1.822 60.570 62.300 0.154 0.000 1.029 109 V CB 1.605 33.502 31.823 0.123 0.000 1.057 109 V HN -0.138 nan 8.190 nan 0.000 0.436 110 K N 0.899 121.278 120.400 -0.034 0.000 2.380 110 K HA 0.493 4.813 4.320 -0.000 0.000 0.267 110 K C 1.227 177.520 176.600 -0.512 0.000 0.990 110 K CA 1.016 57.047 56.287 -0.426 0.000 0.946 110 K CB 0.505 32.470 32.500 -0.892 0.000 0.937 110 K HN 1.685 nan 8.250 nan 0.000 0.491 111 G N 1.155 109.558 108.800 -0.661 0.000 2.179 111 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 111 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 111 G C 0.005 174.677 174.900 -0.381 0.000 0.977 111 G CA -0.124 44.497 45.100 -0.797 0.000 0.641 111 G HN 0.403 nan 8.290 nan 0.000 0.533 112 I N 0.885 121.304 120.570 -0.251 0.000 2.509 112 I HA 0.604 4.774 4.170 -0.000 0.000 0.293 112 I C 1.225 177.301 176.117 -0.067 0.000 1.020 112 I CA 0.009 61.183 61.300 -0.211 0.000 1.088 112 I CB 1.191 39.034 38.000 -0.262 0.000 1.267 112 I HN 0.114 nan 8.210 nan 0.000 0.430 113 G N 3.456 112.270 108.800 0.022 0.000 2.975 113 G HA2 0.055 4.014 3.960 -0.000 0.000 0.159 113 G HA3 0.055 4.014 3.960 -0.000 0.000 0.159 113 G C -0.445 174.537 174.900 0.138 0.000 1.525 113 G CA -0.090 45.051 45.100 0.069 0.000 1.075 113 G HN 0.568 nan 8.290 nan 0.000 0.574 114 D N 0.663 121.165 120.400 0.170 0.000 2.531 114 D HA 0.408 5.048 4.640 -0.000 0.000 0.239 114 D C 0.073 176.551 176.300 0.297 0.000 1.144 114 D CA 0.862 54.978 54.000 0.193 0.000 0.869 114 D CB 0.396 41.304 40.800 0.181 0.000 1.160 114 D HN 0.548 nan 8.370 nan 0.000 0.484 115 A N 3.516 126.523 122.820 0.312 0.000 2.549 115 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 115 A C -1.703 176.173 177.584 0.487 0.000 1.061 115 A CA -0.839 51.468 52.037 0.448 0.000 0.690 115 A CB 1.417 20.734 19.000 0.527 0.000 1.287 115 A HN 0.544 nan 8.150 nan 0.000 0.402 116 L N 1.454 122.952 121.223 0.458 0.000 2.333 116 L HA 0.714 5.054 4.340 -0.000 0.000 0.280 116 L C -0.168 176.875 176.870 0.288 0.000 1.004 116 L CA -0.098 54.986 54.840 0.407 0.000 0.820 116 L CB 1.309 43.591 42.059 0.372 0.000 1.247 116 L HN 0.770 nan 8.230 nan 0.000 0.416 117 R N 3.672 124.263 120.500 0.152 0.000 2.664 117 R HA 0.863 5.203 4.340 -0.000 0.000 0.286 117 R C -1.271 175.022 176.300 -0.013 0.000 0.967 117 R CA -0.788 55.240 56.100 -0.120 0.000 0.933 117 R CB 2.213 32.156 30.300 -0.595 0.000 1.146 117 R HN 0.584 nan 8.270 nan 0.000 0.468 118 V N -1.488 118.391 119.914 -0.059 0.000 3.049 118 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 118 V C -0.808 175.232 176.094 -0.091 0.000 1.148 118 V CA -1.059 61.195 62.300 -0.077 0.000 0.990 118 V CB 2.263 33.932 31.823 -0.256 0.000 1.039 118 V HN 0.728 nan 8.190 nan 0.000 0.430 119 E N 3.276 123.436 120.200 -0.066 0.000 2.014 119 E HA 0.276 4.626 4.350 -0.000 0.000 0.275 119 E C -0.694 175.860 176.600 -0.076 0.000 0.997 119 E CA -0.470 55.883 56.400 -0.077 0.000 0.804 119 E CB 0.923 30.585 29.700 -0.063 0.000 1.090 119 E HN 0.921 nan 8.360 nan 0.000 0.401 120 D N 3.540 123.869 120.400 -0.119 0.000 2.393 120 D HA 0.036 4.676 4.640 -0.000 0.000 0.246 120 D C -1.707 174.511 176.300 -0.138 0.000 1.275 120 D CA -1.778 52.164 54.000 -0.096 0.000 0.979 120 D CB 0.620 41.275 40.800 -0.242 0.000 1.101 120 D HN 0.048 nan 8.370 nan 0.000 0.505 121 P HA 0.017 nan 4.420 nan 0.000 0.225 121 P C 0.808 177.975 177.300 -0.223 0.000 1.148 121 P CA 1.011 63.931 63.100 -0.300 0.000 0.779 121 P CB 0.076 31.471 31.700 -0.508 0.000 0.780 122 L N -2.906 118.218 121.223 -0.165 0.000 2.667 122 L HA 0.377 4.717 4.340 -0.000 0.000 0.232 122 L C 1.319 178.169 176.870 -0.033 0.000 1.138 122 L CA 0.446 55.287 54.840 0.002 0.000 0.921 122 L CB -0.614 41.562 42.059 0.195 0.000 1.180 122 L HN 0.095 nan 8.230 nan 0.000 0.487 123 G N 0.026 108.751 108.800 -0.125 0.000 2.157 123 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 123 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 123 G C -0.016 174.656 174.900 -0.381 0.000 0.979 123 G CA -0.409 44.539 45.100 -0.254 0.000 0.650 123 G HN 0.178 nan 8.290 nan 0.000 0.529 124 F N 1.702 121.533 119.950 -0.197 0.000 2.385 124 F HA 0.518 5.045 4.527 -0.000 0.000 0.336 124 F C -1.573 174.132 175.800 -0.159 0.000 1.100 124 F CA -2.359 55.536 58.000 -0.174 0.000 1.116 124 F CB 1.629 40.521 39.000 -0.180 0.000 1.166 124 F HN -0.148 nan 8.300 nan 0.000 0.511 125 P HA 0.071 nan 4.420 nan 0.000 0.266 125 P C -1.242 176.104 177.300 0.077 0.000 1.586 125 P CA -0.012 63.081 63.100 -0.011 0.000 1.088 125 P CB -0.171 31.473 31.700 -0.093 0.000 1.584 126 Y N 1.289 121.500 120.300 -0.147 0.000 2.301 126 Y HA 0.381 4.931 4.550 -0.000 0.000 0.325 126 Y C 1.113 176.794 175.900 -0.365 0.000 1.203 126 Y CA -1.322 56.633 58.100 -0.242 0.000 1.255 126 Y CB 1.095 39.456 38.460 -0.166 0.000 1.232 126 Y HN 0.374 nan 8.280 nan 0.000 0.501 127 E N 2.222 122.191 120.200 -0.385 0.000 2.238 127 E HA 0.565 4.915 4.350 -0.000 0.000 0.267 127 E C -2.000 174.339 176.600 -0.436 0.000 0.887 127 E CA -0.547 55.678 56.400 -0.291 0.000 0.769 127 E CB 1.133 30.700 29.700 -0.222 0.000 1.187 127 E HN 0.379 nan 8.360 nan 0.000 0.416 128 F N 4.114 124.203 119.950 0.232 0.000 2.529 128 F HA 0.539 5.066 4.527 -0.000 0.000 0.320 128 F C -0.546 175.451 175.800 0.329 0.000 1.118 128 F CA -0.740 57.405 58.000 0.242 0.000 0.915 128 F CB 1.282 40.395 39.000 0.189 0.000 1.161 128 F HN 0.401 nan 8.300 nan 0.000 0.445 129 F N 1.279 121.430 119.950 0.335 0.000 2.668 129 F HA 0.613 5.140 4.527 -0.000 0.000 0.309 129 F C -1.010 174.971 175.800 0.301 0.000 1.117 129 F CA -1.247 56.929 58.000 0.293 0.000 0.951 129 F CB 1.196 40.341 39.000 0.242 0.000 1.323 129 F HN 0.381 nan 8.300 nan 0.000 0.451 130 F N 0.693 120.730 119.950 0.146 0.000 2.537 130 F HA 0.472 4.999 4.527 -0.000 0.000 0.275 130 F C 0.453 176.427 175.800 0.291 0.000 0.947 130 F CA 0.353 58.382 58.000 0.048 0.000 1.238 130 F CB 0.110 39.153 39.000 0.071 0.000 1.071 130 F HN 0.519 nan 8.300 nan 0.000 0.749 131 E N 1.754 122.118 120.200 0.273 0.000 2.376 131 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 131 E C -0.491 176.191 176.600 0.136 0.000 1.009 131 E CA 0.366 56.837 56.400 0.119 0.000 0.902 131 E CB 0.789 30.619 29.700 0.217 0.000 0.972 131 E HN 0.152 nan 8.360 nan 0.000 0.439 132 T N 1.656 116.229 114.554 0.032 0.000 2.942 132 T HA 0.165 4.515 4.350 -0.000 0.000 0.327 132 T C -0.857 173.876 174.700 0.055 0.000 1.360 132 T CA -0.758 61.348 62.100 0.010 0.000 1.055 132 T CB 1.451 70.340 68.868 0.035 0.000 1.261 132 T HN 0.282 nan 8.240 nan 0.000 0.485 133 T N 4.658 119.208 114.554 -0.006 0.000 2.799 133 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 133 T C -0.195 174.637 174.700 0.220 0.000 0.947 133 T CA 0.063 62.195 62.100 0.054 0.000 1.141 133 T CB -0.279 68.563 68.868 -0.044 0.000 0.891 133 T HN 0.476 nan 8.240 nan 0.000 0.533 134 H N 1.510 120.617 119.070 0.062 0.000 2.629 134 H HA 0.478 5.034 4.556 -0.000 0.000 0.357 134 H C 0.584 175.972 175.328 0.099 0.000 1.121 134 H CA -0.677 55.443 56.048 0.118 0.000 1.406 134 H CB 0.471 30.343 29.762 0.183 0.000 1.456 134 H HN 0.462 nan 8.280 nan 0.000 0.579 135 V N -0.629 119.401 119.914 0.193 0.000 3.164 135 V HA 0.382 4.502 4.120 -0.000 0.000 0.313 135 V C 0.280 176.426 176.094 0.087 0.000 1.188 135 V CA -1.361 61.005 62.300 0.110 0.000 1.058 135 V CB 1.792 33.636 31.823 0.035 0.000 1.110 135 V HN 0.773 nan 8.190 nan 0.000 0.453 136 E N 1.281 121.506 120.200 0.042 0.000 2.406 136 E HA 0.071 4.421 4.350 -0.000 0.000 0.258 136 E C 0.129 176.723 176.600 -0.010 0.000 1.043 136 E CA -0.181 56.229 56.400 0.016 0.000 0.929 136 E CB 0.418 30.112 29.700 -0.010 0.000 0.969 136 E HN 0.612 nan 8.360 nan 0.000 0.462 137 R N 4.989 125.497 120.500 0.013 0.000 2.370 137 R HA 0.054 4.394 4.340 -0.000 0.000 0.309 137 R C 0.509 176.767 176.300 -0.070 0.000 1.059 137 R CA -0.119 55.976 56.100 -0.007 0.000 0.981 137 R CB 0.355 30.655 30.300 -0.001 0.000 0.972 137 R HN 0.675 nan 8.270 nan 0.000 0.437 138 L N 5.439 126.512 121.223 -0.250 0.000 2.653 138 L HA 0.031 4.371 4.340 -0.000 0.000 0.232 138 L C 1.645 177.887 176.870 -1.047 0.000 1.169 138 L CA -0.271 54.243 54.840 -0.543 0.000 0.951 138 L CB -0.486 41.181 42.059 -0.652 0.000 1.181 138 L HN 0.739 nan 8.230 nan 0.000 0.460 139 H N -0.369 118.229 119.070 -0.786 0.000 2.518 139 H HA -0.071 4.484 4.556 -0.000 0.000 0.289 139 H C 1.365 176.290 175.328 -0.672 0.000 1.051 139 H CA 0.981 56.574 56.048 -0.758 0.000 1.280 139 H CB -0.017 29.603 29.762 -0.237 0.000 1.380 139 H HN 0.425 nan 8.280 nan 0.000 0.566 140 M N 0.606 119.590 119.600 -1.027 0.000 2.405 140 M HA 0.210 4.690 4.480 -0.000 0.000 0.292 140 M C 0.134 176.051 176.300 -0.638 0.000 1.111 140 M CA -0.182 54.593 55.300 -0.875 0.000 0.979 140 M CB 0.897 33.147 32.600 -0.583 0.000 1.426 140 M HN -0.107 nan 8.290 nan 0.000 0.509 141 R N 0.698 120.851 120.500 -0.579 0.000 4.164 141 R HA 0.090 4.430 4.340 -0.000 0.000 0.195 141 R C -0.062 176.309 176.300 0.118 0.000 1.712 141 R CA 0.087 56.075 56.100 -0.187 0.000 1.457 141 R CB -0.956 29.241 30.300 -0.173 0.000 1.387 141 R HN 0.375 nan 8.270 nan 0.000 0.785 142 Y N 0.499 120.941 120.300 0.237 0.000 2.574 142 Y HA -0.166 4.384 4.550 -0.000 0.000 0.294 142 Y C 1.856 177.870 175.900 0.189 0.000 1.142 142 Y CA 0.930 59.164 58.100 0.224 0.000 1.314 142 Y CB -0.067 38.420 38.460 0.046 0.000 0.991 142 Y HN 0.381 nan 8.280 nan 0.000 0.555 143 D N -0.312 120.245 120.400 0.263 0.000 2.348 143 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 143 D C 1.301 177.721 176.300 0.199 0.000 0.970 143 D CA 0.920 55.033 54.000 0.188 0.000 0.889 143 D CB -0.323 40.552 40.800 0.124 0.000 0.912 143 D HN 0.396 nan 8.370 nan 0.000 0.524 144 L N -1.189 120.194 121.223 0.267 0.000 2.731 144 L HA 0.185 4.525 4.340 -0.000 0.000 0.240 144 L C 0.249 177.304 176.870 0.308 0.000 1.120 144 L CA -0.623 54.385 54.840 0.280 0.000 0.913 144 L CB -0.080 42.168 42.059 0.314 0.000 1.213 144 L HN -0.114 nan 8.230 nan 0.000 0.515 145 Y N 2.928 123.320 120.300 0.155 0.000 2.650 145 Y HA 0.034 4.584 4.550 -0.000 0.000 0.331 145 Y C 1.081 176.957 175.900 -0.041 0.000 1.165 145 Y CA -0.571 57.484 58.100 -0.075 0.000 1.473 145 Y CB 0.565 39.000 38.460 -0.041 0.000 1.224 145 Y HN 0.109 nan 8.280 nan 0.000 0.533 146 S N 3.830 119.290 115.700 -0.400 0.000 2.672 146 S HA 0.580 5.050 4.470 -0.000 0.000 0.276 146 S C 1.035 175.416 174.600 -0.364 0.000 1.207 146 S CA -0.487 57.546 58.200 -0.278 0.000 1.002 146 S CB 1.609 64.663 63.200 -0.243 0.000 0.998 146 S HN 0.919 nan 8.310 nan 0.000 0.542 147 A N 1.180 123.913 122.820 -0.146 0.000 2.125 147 A HA 0.246 4.566 4.320 -0.000 0.000 0.219 147 A C 1.568 179.087 177.584 -0.110 0.000 1.156 147 A CA 1.070 53.075 52.037 -0.053 0.000 0.671 147 A CB -1.103 17.900 19.000 0.006 0.000 0.794 147 A HN 1.272 nan 8.150 nan 0.000 0.459 148 G N -0.616 108.056 108.800 -0.215 0.000 4.144 148 G HA2 0.386 4.346 3.960 -0.000 0.000 0.297 148 G HA3 0.386 4.346 3.960 -0.000 0.000 0.297 148 G C -0.148 174.559 174.900 -0.323 0.000 1.090 148 G CA -0.155 44.816 45.100 -0.215 0.000 0.870 148 G HN 0.337 nan 8.290 nan 0.000 0.532 149 E N 1.093 120.977 120.200 -0.528 0.000 2.558 149 E HA 0.094 4.444 4.350 -0.000 0.000 0.255 149 E C 0.304 176.666 176.600 -0.397 0.000 0.968 149 E CA 0.102 56.140 56.400 -0.603 0.000 0.939 149 E CB 0.238 29.212 29.700 -1.209 0.000 0.921 149 E HN 0.191 nan 8.360 nan 0.000 0.477 150 L N 5.921 126.974 121.223 -0.283 0.000 2.278 150 L HA 0.117 4.457 4.340 -0.000 0.000 0.287 150 L C 1.258 178.100 176.870 -0.046 0.000 1.072 150 L CA -0.512 54.225 54.840 -0.171 0.000 0.819 150 L CB 0.770 42.667 42.059 -0.270 0.000 1.176 150 L HN 0.622 nan 8.230 nan 0.000 0.435 151 V N 0.913 120.804 119.914 -0.038 0.000 3.125 151 V HA 0.263 4.383 4.120 -0.000 0.000 0.249 151 V C 0.876 177.067 176.094 0.162 0.000 1.113 151 V CA 0.260 62.595 62.300 0.060 0.000 1.106 151 V CB -0.086 31.625 31.823 -0.186 0.000 0.768 151 V HN 0.807 nan 8.190 nan 0.000 0.468 152 R N -0.196 120.401 120.500 0.163 0.000 2.707 152 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 152 R C -1.791 174.615 176.300 0.177 0.000 1.011 152 R CA -0.873 55.324 56.100 0.162 0.000 0.893 152 R CB 2.383 32.739 30.300 0.095 0.000 1.233 152 R HN 0.261 nan 8.270 nan 0.000 0.464 153 L N 1.177 122.414 121.223 0.023 0.000 2.305 153 L HA 0.229 4.569 4.340 -0.000 0.000 0.281 153 L C 0.138 176.846 176.870 -0.269 0.000 1.085 153 L CA 0.690 55.297 54.840 -0.389 0.000 0.813 153 L CB 1.155 42.982 42.059 -0.385 0.000 1.157 153 L HN 0.756 nan 8.230 nan 0.000 0.436 154 D N 1.732 121.943 120.400 -0.315 0.000 2.716 154 D HA 0.117 4.757 4.640 -0.000 0.000 0.273 154 D C -0.331 175.803 176.300 -0.278 0.000 1.024 154 D CA 0.885 54.800 54.000 -0.142 0.000 0.944 154 D CB 0.369 41.286 40.800 0.195 0.000 1.186 154 D HN 0.750 nan 8.370 nan 0.000 0.485 155 H N -2.957 115.816 119.070 -0.495 0.000 2.967 155 H HA 0.296 4.852 4.556 -0.000 0.000 0.318 155 H C -1.467 173.511 175.328 -0.582 0.000 1.375 155 H CA -0.851 54.819 56.048 -0.632 0.000 1.132 155 H CB -0.051 29.281 29.762 -0.717 0.000 1.848 155 H HN -0.095 nan 8.280 nan 0.000 0.524 156 F N 0.327 120.248 119.950 -0.050 0.000 2.541 156 F HA 0.453 4.980 4.527 -0.000 0.000 0.331 156 F C 0.531 176.271 175.800 -0.101 0.000 1.057 156 F CA -0.879 57.039 58.000 -0.136 0.000 0.975 156 F CB 1.371 40.252 39.000 -0.197 0.000 1.246 156 F HN 0.535 nan 8.300 nan 0.000 0.484 157 N N 1.076 119.727 118.700 -0.081 0.000 2.454 157 N HA 0.202 4.942 4.740 -0.000 0.000 0.291 157 N C -1.834 173.557 175.510 -0.198 0.000 1.079 157 N CA -0.399 52.501 53.050 -0.250 0.000 0.893 157 N CB 1.703 39.817 38.487 -0.622 0.000 1.512 157 N HN 0.714 nan 8.380 nan 0.000 0.497 158 Q N 1.279 120.936 119.800 -0.238 0.000 2.274 158 Q HA 0.534 4.874 4.340 -0.000 0.000 0.260 158 Q C -0.568 175.369 176.000 -0.104 0.000 0.974 158 Q CA -0.951 54.708 55.803 -0.241 0.000 0.876 158 Q CB 2.696 31.019 28.738 -0.692 0.000 1.297 158 Q HN 0.287 nan 8.270 nan 0.000 0.446 159 V N 1.665 121.647 119.914 0.112 0.000 2.398 159 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 159 V C -0.126 176.083 176.094 0.192 0.000 1.026 159 V CA -0.366 61.987 62.300 0.089 0.000 0.868 159 V CB 1.595 33.466 31.823 0.080 0.000 0.982 159 V HN 0.793 nan 8.190 nan 0.000 0.443 160 T N 5.564 120.176 114.554 0.097 0.000 2.923 160 T HA 0.486 4.836 4.350 -0.000 0.000 0.311 160 T C -2.328 172.393 174.700 0.035 0.000 1.183 160 T CA -1.424 60.740 62.100 0.107 0.000 1.020 160 T CB 2.421 71.377 68.868 0.148 0.000 1.165 160 T HN 0.388 nan 8.240 nan 0.000 0.482 161 P HA 0.105 nan 4.420 nan 0.000 0.219 161 P C -0.104 177.186 177.300 -0.016 0.000 1.150 161 P CA 0.832 63.932 63.100 0.000 0.000 0.814 161 P CB 0.233 31.928 31.700 -0.008 0.000 0.787 162 D N -0.876 119.512 120.400 -0.020 0.000 2.408 162 D HA 0.100 4.740 4.640 -0.000 0.000 0.261 162 D C 1.041 177.316 176.300 -0.041 0.000 1.190 162 D CA -0.468 53.508 54.000 -0.039 0.000 0.910 162 D CB 0.941 41.720 40.800 -0.035 0.000 1.097 162 D HN -0.293 nan 8.370 nan 0.000 0.522 163 V N 4.669 124.545 119.914 -0.062 0.000 2.358 163 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 163 V C -0.829 175.233 176.094 -0.055 0.000 1.047 163 V CA 1.342 63.602 62.300 -0.066 0.000 1.035 163 V CB -1.077 30.697 31.823 -0.082 0.000 0.658 163 V HN 0.455 nan 8.190 nan 0.000 0.452 164 P HA -0.184 nan 4.420 nan 0.000 0.215 164 P C 1.769 179.060 177.300 -0.016 0.000 1.153 164 P CA 1.500 64.575 63.100 -0.043 0.000 0.853 164 P CB -0.095 31.570 31.700 -0.059 0.000 0.788 165 R N -0.272 120.218 120.500 -0.017 0.000 2.073 165 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 165 R C 2.318 178.644 176.300 0.044 0.000 1.134 165 R CA 2.067 58.168 56.100 0.003 0.000 0.952 165 R CB -1.234 29.057 30.300 -0.015 0.000 0.850 165 R HN 0.157 nan 8.270 nan 0.000 0.433 166 G N 0.376 109.201 108.800 0.042 0.000 2.421 166 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 166 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 166 G C 1.491 176.445 174.900 0.090 0.000 1.143 166 G CA 0.496 45.663 45.100 0.113 0.000 0.784 166 G HN 0.341 nan 8.290 nan 0.000 0.541 167 R N 0.401 120.909 120.500 0.013 0.000 2.081 167 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 167 R C 2.428 178.732 176.300 0.007 0.000 1.131 167 R CA 1.518 57.608 56.100 -0.017 0.000 0.960 167 R CB -0.220 30.069 30.300 -0.018 0.000 0.856 167 R HN 0.165 nan 8.270 nan 0.000 0.436 168 K N 0.186 120.610 120.400 0.039 0.000 2.057 168 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 168 K C 2.020 178.670 176.600 0.083 0.000 1.049 168 K CA 1.610 57.925 56.287 0.048 0.000 0.931 168 K CB -0.493 32.034 32.500 0.045 0.000 0.714 168 K HN 0.324 nan 8.250 nan 0.000 0.440 169 Y N 1.352 121.650 120.300 -0.002 0.000 2.181 169 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 169 Y C 1.901 177.834 175.900 0.055 0.000 1.146 169 Y CA 1.383 59.495 58.100 0.019 0.000 1.164 169 Y CB -0.491 37.971 38.460 0.003 0.000 0.982 169 Y HN -0.026 nan 8.280 nan 0.000 0.515 170 L N 0.124 121.115 121.223 -0.387 0.000 2.156 170 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 170 L C 2.342 179.160 176.870 -0.087 0.000 1.095 170 L CA 1.490 56.066 54.840 -0.440 0.000 0.770 170 L CB -0.469 41.311 42.059 -0.466 0.000 0.914 170 L HN 0.284 nan 8.230 nan 0.000 0.439 171 E N -0.057 120.119 120.200 -0.040 0.000 2.106 171 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 171 E C 1.590 178.193 176.600 0.004 0.000 0.984 171 E CA 0.960 57.366 56.400 0.010 0.000 0.806 171 E CB 0.060 29.767 29.700 0.012 0.000 0.750 171 E HN 0.408 nan 8.360 nan 0.000 0.458 172 D N 0.666 121.073 120.400 0.013 0.000 2.178 172 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 172 D C 1.708 178.029 176.300 0.036 0.000 0.980 172 D CA 0.637 54.667 54.000 0.051 0.000 0.842 172 D CB 0.008 40.876 40.800 0.112 0.000 0.948 172 D HN 0.146 nan 8.370 nan 0.000 0.472 173 L N -0.670 120.538 121.223 -0.026 0.000 2.610 173 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 173 L C 1.322 178.093 176.870 -0.165 0.000 1.149 173 L CA 0.760 55.516 54.840 -0.140 0.000 0.872 173 L CB 0.045 42.041 42.059 -0.105 0.000 0.992 173 L HN 0.224 nan 8.230 nan 0.000 0.447 174 G N -1.133 107.602 108.800 -0.108 0.000 2.201 174 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.212 174 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.212 174 G C 0.142 174.889 174.900 -0.254 0.000 0.994 174 G CA -0.516 44.466 45.100 -0.196 0.000 0.644 174 G HN 0.137 nan 8.290 nan 0.000 0.508 175 F N 1.389 121.210 119.950 -0.215 0.000 2.471 175 F HA 0.650 5.177 4.527 -0.000 0.000 0.353 175 F C 1.203 176.888 175.800 -0.192 0.000 1.113 175 F CA 0.072 57.937 58.000 -0.224 0.000 1.262 175 F CB 0.703 39.590 39.000 -0.188 0.000 1.146 175 F HN -0.016 nan 8.300 nan 0.000 0.578 176 R N 1.276 121.727 120.500 -0.083 0.000 2.445 176 R HA 0.546 4.886 4.340 -0.000 0.000 0.308 176 R C -1.357 175.011 176.300 0.113 0.000 0.961 176 R CA -0.786 55.297 56.100 -0.028 0.000 0.862 176 R CB 1.362 31.597 30.300 -0.109 0.000 1.144 176 R HN 0.352 nan 8.270 nan 0.000 0.447 177 V N 2.951 122.936 119.914 0.118 0.000 2.508 177 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 177 V C 1.193 177.395 176.094 0.180 0.000 1.041 177 V CA 0.467 62.859 62.300 0.154 0.000 1.016 177 V CB 1.062 32.957 31.823 0.120 0.000 0.984 177 V HN 1.075 nan 8.190 nan 0.000 0.478 178 T N 1.253 115.934 114.554 0.213 0.000 3.034 178 T HA 0.276 4.626 4.350 -0.000 0.000 0.248 178 T C 0.387 175.195 174.700 0.180 0.000 1.040 178 T CA 0.032 62.241 62.100 0.181 0.000 1.107 178 T CB 0.371 69.317 68.868 0.130 0.000 0.932 178 T HN 0.645 nan 8.240 nan 0.000 0.474 179 E N 1.358 121.687 120.200 0.215 0.000 2.366 179 E HA 0.520 4.870 4.350 -0.000 0.000 0.278 179 E C -1.848 174.978 176.600 0.377 0.000 0.923 179 E CA -0.887 55.650 56.400 0.228 0.000 0.761 179 E CB 2.199 31.939 29.700 0.066 0.000 1.231 179 E HN 0.488 nan 8.360 nan 0.000 0.443 180 D N 0.554 121.179 120.400 0.375 0.000 2.615 180 D HA 0.484 5.124 4.640 -0.000 0.000 0.267 180 D C -0.893 175.660 176.300 0.422 0.000 1.236 180 D CA -0.622 53.640 54.000 0.437 0.000 0.839 180 D CB 0.861 41.828 40.800 0.278 0.000 1.380 180 D HN 0.323 nan 8.370 nan 0.000 0.433 181 I N 0.186 120.997 120.570 0.401 0.000 2.406 181 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 181 I C -0.356 175.937 176.117 0.292 0.000 0.999 181 I CA -0.492 61.003 61.300 0.325 0.000 1.124 181 I CB 1.624 39.801 38.000 0.294 0.000 1.289 181 I HN 0.191 nan 8.210 nan 0.000 0.441 182 Q N 3.813 123.748 119.800 0.226 0.000 2.484 182 Q HA 0.376 4.716 4.340 -0.000 0.000 0.285 182 Q C -1.493 174.585 176.000 0.129 0.000 1.097 182 Q CA -1.048 54.906 55.803 0.251 0.000 0.802 182 Q CB 2.790 31.637 28.738 0.180 0.000 1.444 182 Q HN 0.649 nan 8.270 nan 0.000 0.429 183 D N -0.967 119.558 120.400 0.208 0.000 2.549 183 D HA 0.119 4.759 4.640 -0.000 0.000 0.270 183 D C -0.099 176.262 176.300 0.103 0.000 1.181 183 D CA -0.414 53.626 54.000 0.067 0.000 1.070 183 D CB 0.456 41.346 40.800 0.149 0.000 1.154 183 D HN 0.323 nan 8.370 nan 0.000 0.602 184 D N -0.755 119.703 120.400 0.097 0.000 2.221 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 184 D C 1.340 177.692 176.300 0.086 0.000 0.982 184 D CA 1.147 55.203 54.000 0.092 0.000 0.857 184 D CB -0.016 40.843 40.800 0.098 0.000 0.934 184 D HN 0.541 nan 8.370 nan 0.000 0.475 185 E N -0.856 119.404 120.200 0.100 0.000 2.358 185 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 185 E C 1.317 177.963 176.600 0.077 0.000 1.010 185 E CA 0.552 57.001 56.400 0.082 0.000 0.856 185 E CB 0.207 29.957 29.700 0.082 0.000 0.795 185 E HN 0.322 nan 8.360 nan 0.000 0.504 186 G N 1.292 110.150 108.800 0.097 0.000 2.159 186 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.227 186 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.227 186 G C 0.327 175.280 174.900 0.087 0.000 0.986 186 G CA 0.176 45.327 45.100 0.086 0.000 0.651 186 G HN 0.199 nan 8.290 nan 0.000 0.523 187 T N 2.130 116.746 114.554 0.104 0.000 2.851 187 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 187 T C 0.627 175.368 174.700 0.068 0.000 0.977 187 T CA 0.704 62.824 62.100 0.033 0.000 1.126 187 T CB 1.225 70.072 68.868 -0.034 0.000 0.916 187 T HN 0.201 nan 8.240 nan 0.000 0.529 188 T N 3.757 118.306 114.554 -0.010 0.000 2.794 188 T HA 0.206 4.556 4.350 -0.000 0.000 0.296 188 T C 0.228 174.887 174.700 -0.068 0.000 0.949 188 T CA -0.153 61.979 62.100 0.053 0.000 1.101 188 T CB 0.331 69.217 68.868 0.030 0.000 0.905 188 T HN 0.551 nan 8.240 nan 0.000 0.516 189 Y N 1.493 121.816 120.300 0.039 0.000 2.507 189 Y HA 0.553 5.103 4.550 -0.000 0.000 0.263 189 Y C 1.160 177.060 175.900 -0.000 0.000 1.093 189 Y CA -0.204 57.910 58.100 0.024 0.000 1.285 189 Y CB 0.639 39.120 38.460 0.035 0.000 1.115 189 Y HN 0.739 nan 8.280 nan 0.000 0.533 190 A N -0.280 122.631 122.820 0.151 0.000 2.594 190 A HA 0.851 5.171 4.320 -0.000 0.000 0.296 190 A C -1.543 176.008 177.584 -0.056 0.000 1.061 190 A CA -0.154 51.849 52.037 -0.057 0.000 0.689 190 A CB 0.633 19.606 19.000 -0.045 0.000 1.280 190 A HN 0.132 nan 8.150 nan 0.000 0.406 191 A N 1.157 123.772 122.820 -0.341 0.000 2.515 191 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 191 A C -1.549 175.808 177.584 -0.378 0.000 1.059 191 A CA -0.356 51.619 52.037 -0.103 0.000 0.698 191 A CB 1.075 20.057 19.000 -0.030 0.000 1.289 191 A HN 0.917 nan 8.150 nan 0.000 0.404 192 W N 3.095 124.337 121.300 -0.097 0.000 2.529 192 W HA 0.590 5.250 4.660 -0.000 0.000 0.321 192 W C -0.461 176.039 176.519 -0.032 0.000 1.047 192 W CA -0.455 56.781 57.345 -0.181 0.000 1.216 192 W CB 1.964 31.203 29.460 -0.368 0.000 1.357 192 W HN 0.769 nan 8.180 nan 0.000 0.489 193 M N 2.501 122.207 119.600 0.178 0.000 2.484 193 M HA 0.484 4.964 4.480 -0.000 0.000 0.289 193 M C -1.481 175.058 176.300 0.399 0.000 1.206 193 M CA -0.758 54.686 55.300 0.241 0.000 0.892 193 M CB 2.191 34.869 32.600 0.130 0.000 1.712 193 M HN 0.573 nan 8.290 nan 0.000 0.462 194 H N 0.159 119.392 119.070 0.272 0.000 2.894 194 H HA 0.759 5.315 4.556 -0.000 0.000 0.368 194 H C -0.550 174.800 175.328 0.037 0.000 1.181 194 H CA -0.798 55.372 56.048 0.204 0.000 1.146 194 H CB 1.971 31.783 29.762 0.084 0.000 1.839 194 H HN 0.671 nan 8.280 nan 0.000 0.557 195 R N 0.559 120.955 120.500 -0.173 0.000 2.350 195 R HA 0.044 4.384 4.340 -0.000 0.000 0.199 195 R C 1.268 177.594 176.300 0.043 0.000 0.876 195 R CA 0.910 56.809 56.100 -0.334 0.000 1.062 195 R CB -0.006 30.035 30.300 -0.433 0.000 1.263 195 R HN 0.804 nan 8.270 nan 0.000 0.641 196 K N -0.119 120.401 120.400 0.199 0.000 2.444 196 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 196 K C 0.732 177.429 176.600 0.161 0.000 1.024 196 K CA 1.062 57.444 56.287 0.158 0.000 1.077 196 K CB 0.472 33.032 32.500 0.100 0.000 0.833 196 K HN 0.134 nan 8.250 nan 0.000 0.517 197 G N 1.092 110.000 108.800 0.180 0.000 2.159 197 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.227 197 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.227 197 G C 0.211 174.937 174.900 -0.289 0.000 0.986 197 G CA 0.294 45.268 45.100 -0.209 0.000 0.651 197 G HN 0.609 nan 8.290 nan 0.000 0.523 198 T N -3.148 111.289 114.554 -0.194 0.000 2.876 198 T HA 0.666 5.016 4.350 -0.000 0.000 0.277 198 T C 1.512 176.047 174.700 -0.275 0.000 0.997 198 T CA 0.259 62.252 62.100 -0.179 0.000 0.966 198 T CB 1.544 70.410 68.868 -0.003 0.000 1.312 198 T HN 0.505 nan 8.240 nan 0.000 0.598 199 V N 1.465 121.221 119.914 -0.264 0.000 2.392 199 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 199 V C 1.085 177.257 176.094 0.131 0.000 1.059 199 V CA 2.101 64.275 62.300 -0.211 0.000 1.051 199 V CB -1.468 30.203 31.823 -0.253 0.000 0.658 199 V HN 1.113 nan 8.190 nan 0.000 0.455 200 H N -3.357 115.703 119.070 -0.017 0.000 3.037 200 H HA 0.346 4.902 4.556 -0.000 0.000 0.336 200 H C -0.574 174.829 175.328 0.126 0.000 1.323 200 H CA -0.820 55.290 56.048 0.103 0.000 1.159 200 H CB 0.950 30.761 29.762 0.082 0.000 1.882 200 H HN -0.046 nan 8.280 nan 0.000 0.535 201 D N -0.068 120.504 120.400 0.288 0.000 2.470 201 D HA 0.067 4.707 4.640 -0.000 0.000 0.238 201 D C 0.107 176.535 176.300 0.214 0.000 1.054 201 D CA 0.810 54.937 54.000 0.211 0.000 0.896 201 D CB 1.560 42.603 40.800 0.406 0.000 1.118 201 D HN 0.479 nan 8.370 nan 0.000 0.497 202 T N -0.528 114.177 114.554 0.252 0.000 2.816 202 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 202 T C -1.912 172.812 174.700 0.040 0.000 1.230 202 T CA -0.526 61.664 62.100 0.149 0.000 1.007 202 T CB 2.068 71.005 68.868 0.115 0.000 1.289 202 T HN -0.011 nan 8.240 nan 0.000 0.508 203 A N 1.984 124.729 122.820 -0.124 0.000 2.539 203 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 203 A C -1.818 175.499 177.584 -0.445 0.000 1.073 203 A CA -0.653 51.118 52.037 -0.443 0.000 0.700 203 A CB 1.308 19.796 19.000 -0.853 0.000 1.296 203 A HN 0.762 nan 8.150 nan 0.000 0.405 204 L N 1.815 122.736 121.223 -0.503 0.000 2.333 204 L HA 0.704 5.044 4.340 -0.000 0.000 0.280 204 L C 0.099 176.730 176.870 -0.399 0.000 1.004 204 L CA -0.521 54.099 54.840 -0.367 0.000 0.820 204 L CB 2.180 44.086 42.059 -0.254 0.000 1.247 204 L HN 0.932 nan 8.230 nan 0.000 0.416 205 T N -0.954 113.426 114.554 -0.289 0.000 2.907 205 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 205 T C 0.050 174.697 174.700 -0.089 0.000 1.043 205 T CA -0.742 61.228 62.100 -0.217 0.000 1.003 205 T CB 1.976 70.696 68.868 -0.247 0.000 1.084 205 T HN 0.611 nan 8.240 nan 0.000 0.483 206 G N -0.325 108.464 108.800 -0.019 0.000 2.390 206 G HA2 0.613 4.573 3.960 -0.000 0.000 0.270 206 G HA3 0.613 4.573 3.960 -0.000 0.000 0.270 206 G C 0.215 175.141 174.900 0.042 0.000 1.211 206 G CA -0.086 45.026 45.100 0.019 0.000 0.842 206 G HN 1.339 nan 8.290 nan 0.000 0.519 207 G N 1.319 110.140 108.800 0.035 0.000 2.315 207 G HA2 0.264 4.223 3.960 -0.000 0.000 0.294 207 G HA3 0.264 4.223 3.960 -0.000 0.000 0.294 207 G C -1.034 173.882 174.900 0.028 0.000 1.300 207 G CA -1.122 44.003 45.100 0.043 0.000 0.843 207 G HN 0.650 nan 8.290 nan 0.000 0.527 208 N N 0.247 118.960 118.700 0.022 0.000 2.458 208 N HA 0.527 5.267 4.740 -0.000 0.000 0.258 208 N C 0.501 176.008 175.510 -0.004 0.000 1.219 208 N CA 1.156 54.208 53.050 0.003 0.000 0.902 208 N CB 1.399 39.885 38.487 -0.003 0.000 1.076 208 N HN 1.175 nan 8.380 nan 0.000 0.455 209 G N 0.869 109.653 108.800 -0.026 0.000 2.645 209 G HA2 0.451 4.411 3.960 -0.000 0.000 0.292 209 G HA3 0.451 4.411 3.960 -0.000 0.000 0.292 209 G C -3.190 171.627 174.900 -0.138 0.000 1.415 209 G CA -0.857 44.211 45.100 -0.055 0.000 0.785 209 G HN 0.307 nan 8.290 nan 0.000 0.483 210 P HA 0.377 nan 4.420 nan 0.000 0.276 210 P C -0.831 176.246 177.300 -0.371 0.000 1.235 210 P CA 0.012 62.782 63.100 -0.551 0.000 0.772 210 P CB 1.337 32.253 31.700 -1.306 0.000 0.871 211 R N 1.726 122.170 120.500 -0.094 0.000 2.740 211 R HA 0.522 4.862 4.340 -0.000 0.000 0.273 211 R C -0.961 175.467 176.300 0.213 0.000 0.998 211 R CA -1.211 54.890 56.100 0.002 0.000 0.900 211 R CB 1.814 32.114 30.300 -0.001 0.000 1.223 211 R HN 0.353 nan 8.270 nan 0.000 0.466 212 L N 3.098 124.407 121.223 0.144 0.000 2.255 212 L HA 0.240 4.580 4.340 -0.000 0.000 0.289 212 L C 1.206 178.108 176.870 0.052 0.000 1.046 212 L CA 0.085 55.008 54.840 0.138 0.000 0.816 212 L CB 0.579 42.680 42.059 0.069 0.000 1.197 212 L HN 0.656 nan 8.230 nan 0.000 0.427 213 H N 5.130 124.166 119.070 -0.057 0.000 2.326 213 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 213 H C -0.349 175.006 175.328 0.046 0.000 1.081 213 H CA 1.833 57.819 56.048 -0.104 0.000 1.334 213 H CB 0.384 30.008 29.762 -0.230 0.000 1.385 213 H HN 0.796 nan 8.280 nan 0.000 0.504 214 H N -3.307 115.856 119.070 0.155 0.000 2.950 214 H HA 0.338 4.894 4.556 -0.000 0.000 0.307 214 H C -1.626 173.822 175.328 0.199 0.000 1.403 214 H CA -0.732 55.428 56.048 0.188 0.000 1.145 214 H CB 0.716 30.686 29.762 0.347 0.000 1.844 214 H HN -0.059 nan 8.280 nan 0.000 0.515 215 V N 0.489 120.600 119.914 0.327 0.000 2.581 215 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 215 V C 0.133 176.297 176.094 0.117 0.000 1.041 215 V CA -0.285 62.114 62.300 0.166 0.000 0.907 215 V CB 1.247 33.159 31.823 0.149 0.000 0.994 215 V HN 1.023 nan 8.190 nan 0.000 0.442 216 A N 3.671 126.333 122.820 -0.262 0.000 2.371 216 A HA 0.931 5.251 4.320 -0.000 0.000 0.311 216 A C -1.324 176.027 177.584 -0.389 0.000 1.068 216 A CA -0.353 51.534 52.037 -0.250 0.000 0.744 216 A CB 1.010 19.597 19.000 -0.688 0.000 1.239 216 A HN 0.579 nan 8.150 nan 0.000 0.435 217 F N 0.864 120.834 119.950 0.035 0.000 2.556 217 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 217 F C 0.983 176.760 175.800 -0.039 0.000 1.059 217 F CA -0.124 57.883 58.000 0.011 0.000 0.953 217 F CB 2.473 41.470 39.000 -0.005 0.000 1.227 217 F HN 0.649 nan 8.300 nan 0.000 0.478 218 S N -0.658 115.050 115.700 0.013 0.000 2.664 218 S HA 0.863 5.333 4.470 -0.000 0.000 0.304 218 S C -0.481 174.005 174.600 -0.188 0.000 1.099 218 S CA -0.589 57.399 58.200 -0.354 0.000 1.003 218 S CB 1.712 64.584 63.200 -0.547 0.000 1.092 218 S HN 0.719 nan 8.310 nan 0.000 0.525 219 T N -2.175 112.235 114.554 -0.239 0.000 2.940 219 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 219 T C 0.469 175.087 174.700 -0.137 0.000 1.045 219 T CA -0.679 61.301 62.100 -0.200 0.000 1.018 219 T CB 0.760 69.531 68.868 -0.163 0.000 1.151 219 T HN 0.710 nan 8.240 nan 0.000 0.529 220 H N -0.009 119.055 119.070 -0.009 0.000 2.357 220 H HA 0.178 4.734 4.556 -0.000 0.000 0.301 220 H C 0.765 176.067 175.328 -0.043 0.000 1.082 220 H CA 1.034 57.097 56.048 0.026 0.000 1.342 220 H CB 0.361 30.191 29.762 0.115 0.000 1.389 220 H HN 0.591 nan 8.280 nan 0.000 0.511 221 E N -0.909 119.273 120.200 -0.031 0.000 2.456 221 E HA 0.187 4.537 4.350 -0.000 0.000 0.276 221 E C 0.128 176.579 176.600 -0.248 0.000 0.981 221 E CA -0.702 55.606 56.400 -0.153 0.000 0.814 221 E CB 1.887 31.464 29.700 -0.206 0.000 1.382 221 E HN 0.036 nan 8.360 nan 0.000 0.459 222 K N 0.276 120.545 120.400 -0.218 0.000 2.097 222 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 222 K C 1.917 178.453 176.600 -0.106 0.000 1.049 222 K CA 1.826 57.968 56.287 -0.242 0.000 0.933 222 K CB -0.324 31.817 32.500 -0.600 0.000 0.717 222 K HN 0.509 nan 8.250 nan 0.000 0.442 223 H N 0.406 119.469 119.070 -0.012 0.000 2.456 223 H HA 0.012 4.568 4.556 -0.000 0.000 0.296 223 H C 1.489 176.843 175.328 0.043 0.000 1.079 223 H CA 1.243 57.304 56.048 0.022 0.000 1.322 223 H CB -0.329 29.441 29.762 0.013 0.000 1.388 223 H HN 0.159 nan 8.280 nan 0.000 0.538 224 N N 0.764 119.291 118.700 -0.289 0.000 2.166 224 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 224 N C 1.855 177.340 175.510 -0.043 0.000 1.019 224 N CA 1.539 54.513 53.050 -0.126 0.000 0.856 224 N CB 0.012 38.374 38.487 -0.207 0.000 0.993 224 N HN 0.440 nan 8.380 nan 0.000 0.426 225 I N 1.184 121.765 120.570 0.018 0.000 2.353 225 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 225 I C 2.093 178.260 176.117 0.084 0.000 1.119 225 I CA 0.694 62.034 61.300 0.067 0.000 1.417 225 I CB -0.099 38.004 38.000 0.171 0.000 1.078 225 I HN 0.007 nan 8.210 nan 0.000 0.421 226 I N 0.455 121.112 120.570 0.146 0.000 2.286 226 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 226 I C 2.636 178.792 176.117 0.065 0.000 1.115 226 I CA 1.262 62.636 61.300 0.124 0.000 1.392 226 I CB -0.305 37.785 38.000 0.149 0.000 1.065 226 I HN 0.302 nan 8.210 nan 0.000 0.418 227 Q N 1.661 121.494 119.800 0.054 0.000 2.119 227 Q HA -0.167 4.173 4.340 -0.000 0.000 0.201 227 Q C 1.975 177.965 176.000 -0.017 0.000 0.972 227 Q CA 1.775 57.591 55.803 0.021 0.000 0.847 227 Q CB -0.373 28.380 28.738 0.025 0.000 0.903 227 Q HN 0.526 nan 8.270 nan 0.000 0.433 228 I N -0.339 120.210 120.570 -0.036 0.000 2.163 228 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 228 I C 2.247 178.339 176.117 -0.041 0.000 1.085 228 I CA 1.033 62.293 61.300 -0.068 0.000 1.347 228 I CB -0.442 37.505 38.000 -0.087 0.000 1.044 228 I HN 0.329 nan 8.210 nan 0.000 0.408 229 C N 0.564 119.857 119.300 -0.011 0.000 2.429 229 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 229 C C 2.486 177.479 174.990 0.005 0.000 1.262 229 C CA 0.769 59.790 59.018 0.005 0.000 1.733 229 C CB -1.033 26.720 27.740 0.021 0.000 2.010 229 C HN 0.525 nan 8.230 nan 0.000 0.483 230 D N 0.496 120.901 120.400 0.008 0.000 2.117 230 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 230 D C 2.167 178.464 176.300 -0.006 0.000 0.987 230 D CA 1.178 55.182 54.000 0.006 0.000 0.829 230 D CB -0.466 40.342 40.800 0.012 0.000 0.961 230 D HN 0.550 nan 8.370 nan 0.000 0.460 231 K N 0.115 120.502 120.400 -0.021 0.000 2.057 231 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 231 K C 2.185 178.766 176.600 -0.031 0.000 1.050 231 K CA 0.704 56.970 56.287 -0.035 0.000 0.935 231 K CB -0.014 32.450 32.500 -0.061 0.000 0.715 231 K HN 0.052 nan 8.250 nan 0.000 0.439 232 M N -0.084 119.499 119.600 -0.029 0.000 2.159 232 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 232 M C 2.214 178.516 176.300 0.004 0.000 1.063 232 M CA 1.675 56.968 55.300 -0.012 0.000 1.110 232 M CB -0.367 32.234 32.600 0.001 0.000 1.374 232 M HN 0.371 nan 8.290 nan 0.000 0.411 233 G N 0.062 108.866 108.800 0.006 0.000 2.421 233 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 233 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 233 G C 1.616 176.520 174.900 0.006 0.000 1.171 233 G CA 0.962 46.068 45.100 0.011 0.000 0.775 233 G HN 0.539 nan 8.290 nan 0.000 0.543 234 A N 0.306 123.126 122.820 -0.000 0.000 1.972 234 A HA 0.180 4.500 4.320 -0.000 0.000 0.219 234 A C 2.239 179.822 177.584 -0.003 0.000 1.169 234 A CA 0.929 52.965 52.037 -0.002 0.000 0.635 234 A CB -0.269 18.727 19.000 -0.007 0.000 0.810 234 A HN 0.359 nan 8.150 nan 0.000 0.446 235 L N -1.274 119.946 121.223 -0.004 0.000 2.591 235 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 235 L C 0.353 177.227 176.870 0.007 0.000 1.133 235 L CA -0.239 54.600 54.840 -0.002 0.000 0.880 235 L CB -0.039 42.015 42.059 -0.008 0.000 1.033 235 L HN 0.312 nan 8.230 nan 0.000 0.450 236 R N 0.448 120.954 120.500 0.009 0.000 3.531 236 R HA -0.180 4.160 4.340 -0.000 0.000 0.280 236 R C 0.366 176.678 176.300 0.019 0.000 1.130 236 R CA 1.082 57.190 56.100 0.013 0.000 0.757 236 R CB -2.830 27.476 30.300 0.010 0.000 1.218 236 R HN 0.624 nan 8.270 nan 0.000 0.454 237 I N -2.960 117.625 120.570 0.026 0.000 3.569 237 I HA 0.201 4.371 4.170 -0.000 0.000 0.334 237 I C 1.481 177.626 176.117 0.047 0.000 1.570 237 I CA 0.101 61.425 61.300 0.040 0.000 1.082 237 I CB 0.880 38.915 38.000 0.058 0.000 1.323 237 I HN 0.049 nan 8.210 nan 0.000 0.489 238 S N 0.719 116.441 115.700 0.037 0.000 2.447 238 S HA -0.211 4.259 4.470 -0.000 0.000 0.233 238 S C 1.533 176.162 174.600 0.048 0.000 1.006 238 S CA 1.239 59.463 58.200 0.041 0.000 0.957 238 S CB -0.565 62.655 63.200 0.033 0.000 0.773 238 S HN 0.723 nan 8.310 nan 0.000 0.507 239 D N 1.234 121.659 120.400 0.042 0.000 2.378 239 D HA -0.101 4.538 4.640 -0.000 0.000 0.222 239 D C 1.458 177.787 176.300 0.048 0.000 0.980 239 D CA 0.325 54.349 54.000 0.041 0.000 0.907 239 D CB -0.335 40.482 40.800 0.029 0.000 0.899 239 D HN 0.287 nan 8.370 nan 0.000 0.527 240 R N 0.200 120.736 120.500 0.061 0.000 2.317 240 R HA 0.298 4.638 4.340 -0.000 0.000 0.208 240 R C 0.496 176.862 176.300 0.111 0.000 0.914 240 R CA -0.292 55.852 56.100 0.074 0.000 1.060 240 R CB -0.026 30.331 30.300 0.094 0.000 1.015 240 R HN 0.322 nan 8.270 nan 0.000 0.498 241 I N 1.511 122.142 120.570 0.102 0.000 2.322 241 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 241 I C 1.616 177.811 176.117 0.130 0.000 1.060 241 I CA 0.036 61.407 61.300 0.118 0.000 1.309 241 I CB 1.209 39.262 38.000 0.088 0.000 1.415 241 I HN 0.106 nan 8.210 nan 0.000 0.492 242 E N 6.795 127.102 120.200 0.179 0.000 2.075 242 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 242 E C 0.691 177.412 176.600 0.202 0.000 0.969 242 E CA 0.388 56.901 56.400 0.189 0.000 0.815 242 E CB 0.682 30.517 29.700 0.225 0.000 0.776 242 E HN 0.552 nan 8.360 nan 0.000 0.457 243 R N -1.058 119.605 120.500 0.271 0.000 2.604 243 R HA 0.438 4.778 4.340 -0.000 0.000 0.270 243 R C -0.903 175.590 176.300 0.323 0.000 1.052 243 R CA 0.355 56.605 56.100 0.249 0.000 0.902 243 R CB 1.715 32.099 30.300 0.140 0.000 1.233 243 R HN 0.285 nan 8.270 nan 0.000 0.455 244 G N 2.847 111.760 108.800 0.187 0.000 2.566 244 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.599 244 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.599 244 G C -2.807 172.040 174.900 -0.088 0.000 1.292 244 G CA -0.994 44.057 45.100 -0.081 0.000 0.922 244 G HN 0.495 nan 8.290 nan 0.000 0.514 245 P HA 0.552 nan 4.420 nan 0.000 0.271 245 P C 0.577 177.468 177.300 -0.680 0.000 1.218 245 P CA 0.929 63.697 63.100 -0.553 0.000 0.780 245 P CB 1.238 32.724 31.700 -0.356 0.000 0.901 246 G N 0.549 108.411 108.800 -1.564 0.000 2.663 246 G HA2 0.598 4.558 3.960 -0.000 0.000 0.299 246 G HA3 0.598 4.558 3.960 -0.000 0.000 0.299 246 G C -1.757 172.091 174.900 -1.754 0.000 1.372 246 G CA -0.751 43.451 45.100 -1.498 0.000 0.781 246 G HN 0.465 nan 8.290 nan 0.000 0.491 247 R N 0.068 119.639 120.500 -1.547 0.000 2.393 247 R HA 0.513 4.853 4.340 -0.000 0.000 0.315 247 R C -0.777 175.368 176.300 -0.258 0.000 0.952 247 R CA -0.619 55.009 56.100 -0.787 0.000 0.842 247 R CB 0.328 30.102 30.300 -0.875 0.000 1.163 247 R HN 0.540 nan 8.270 nan 0.000 0.450 248 H N 2.407 121.487 119.070 0.016 0.000 2.582 248 H HA 0.193 4.749 4.556 -0.000 0.000 0.345 248 H C 0.940 176.126 175.328 -0.237 0.000 1.104 248 H CA 0.721 56.698 56.048 -0.119 0.000 1.390 248 H CB 1.902 31.543 29.762 -0.201 0.000 1.461 248 H HN 0.915 nan 8.280 nan 0.000 0.551 249 G N 2.539 111.230 108.800 -0.181 0.000 2.454 249 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 249 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 249 G C 0.253 174.732 174.900 -0.701 0.000 1.217 249 G CA 0.053 44.913 45.100 -0.400 0.000 0.799 249 G HN 0.449 nan 8.290 nan 0.000 0.538 250 V N 2.105 121.301 119.914 -1.197 0.000 2.509 250 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 250 V C 1.374 177.054 176.094 -0.690 0.000 1.014 250 V CA 1.428 63.083 62.300 -1.075 0.000 1.127 250 V CB 0.276 31.174 31.823 -1.542 0.000 0.925 250 V HN 1.287 nan 8.190 nan 0.000 0.480 251 S N 3.211 118.679 115.700 -0.386 0.000 2.154 251 S HA -0.287 4.183 4.470 -0.000 0.000 0.247 251 S C 0.906 175.534 174.600 0.046 0.000 1.170 251 S CA 1.083 59.171 58.200 -0.187 0.000 1.419 251 S CB -1.942 61.052 63.200 -0.344 0.000 1.768 251 S HN 1.887 nan 8.310 nan 0.000 0.587 252 N N 0.889 119.582 118.700 -0.011 0.000 2.708 252 N HA -0.165 4.575 4.740 -0.000 0.000 0.251 252 N C -0.067 175.496 175.510 0.089 0.000 1.123 252 N CA 1.849 54.889 53.050 -0.015 0.000 0.739 252 N CB -1.607 36.895 38.487 0.025 0.000 1.113 252 N HN 1.878 nan 8.380 nan 0.000 0.561 253 A N 0.137 123.044 122.820 0.146 0.000 2.327 253 A HA 0.520 4.840 4.320 -0.000 0.000 0.283 253 A C -0.125 177.615 177.584 0.260 0.000 1.127 253 A CA -0.422 51.789 52.037 0.289 0.000 0.810 253 A CB 0.184 19.356 19.000 0.286 0.000 1.066 253 A HN 0.391 nan 8.150 nan 0.000 0.492 254 F N 4.184 124.217 119.950 0.137 0.000 2.404 254 F HA 0.540 5.067 4.527 -0.000 0.000 0.358 254 F C -0.440 175.370 175.800 0.017 0.000 1.120 254 F CA -0.638 57.341 58.000 -0.035 0.000 1.144 254 F CB 0.232 39.242 39.000 0.017 0.000 1.133 254 F HN 0.586 nan 8.300 nan 0.000 0.495 255 Y N 5.368 125.301 120.300 -0.612 0.000 2.598 255 Y HA 0.831 5.381 4.550 -0.000 0.000 0.340 255 Y C -2.175 173.392 175.900 -0.555 0.000 1.038 255 Y CA -2.162 55.654 58.100 -0.473 0.000 1.100 255 Y CB 1.301 39.466 38.460 -0.491 0.000 1.281 255 Y HN 0.628 nan 8.280 nan 0.000 0.488 256 L N 2.398 123.490 121.223 -0.219 0.000 2.482 256 L HA 0.580 4.920 4.340 -0.000 0.000 0.263 256 L C -2.371 174.380 176.870 -0.198 0.000 0.957 256 L CA -0.964 53.792 54.840 -0.140 0.000 0.836 256 L CB 1.893 43.869 42.059 -0.138 0.000 1.324 256 L HN 0.716 nan 8.230 nan 0.000 0.406 257 Y N 5.480 125.909 120.300 0.216 0.000 2.350 257 Y HA 0.725 5.275 4.550 -0.000 0.000 0.338 257 Y C 0.165 176.175 175.900 0.183 0.000 0.961 257 Y CA -0.629 57.604 58.100 0.221 0.000 1.100 257 Y CB 1.657 40.309 38.460 0.320 0.000 1.179 257 Y HN 0.591 nan 8.280 nan 0.000 0.454 258 I N 0.811 121.567 120.570 0.310 0.000 3.002 258 I HA 0.738 4.908 4.170 -0.000 0.000 0.310 258 I C -1.592 174.676 176.117 0.251 0.000 1.087 258 I CA -1.346 60.111 61.300 0.262 0.000 1.017 258 I CB 2.559 40.711 38.000 0.253 0.000 1.226 258 I HN 0.397 nan 8.210 nan 0.000 0.443 259 L N 2.938 124.253 121.223 0.155 0.000 2.341 259 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 259 L C -0.521 176.136 176.870 -0.355 0.000 1.005 259 L CA -0.807 54.027 54.840 -0.011 0.000 0.818 259 L CB 1.637 43.678 42.059 -0.030 0.000 1.259 259 L HN 0.717 nan 8.230 nan 0.000 0.418 260 D N 3.476 123.553 120.400 -0.537 0.000 2.414 260 D HA 0.165 4.805 4.640 -0.000 0.000 0.251 260 D C -2.077 173.820 176.300 -0.672 0.000 1.252 260 D CA -1.906 51.376 54.000 -1.196 0.000 0.999 260 D CB 0.623 41.026 40.800 -0.661 0.000 1.093 260 D HN 0.150 nan 8.370 nan 0.000 0.515 261 P HA -0.035 nan 4.420 nan 0.000 0.225 261 P C 0.133 177.302 177.300 -0.218 0.000 1.148 261 P CA 1.055 63.977 63.100 -0.297 0.000 0.779 261 P CB 0.173 31.762 31.700 -0.186 0.000 0.780 262 D N -1.390 118.864 120.400 -0.244 0.000 2.368 262 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 262 D C 0.175 176.245 176.300 -0.384 0.000 1.112 262 D CA 0.003 53.826 54.000 -0.296 0.000 0.834 262 D CB -0.077 40.514 40.800 -0.349 0.000 0.953 262 D HN 0.018 nan 8.370 nan 0.000 0.505 263 N N 0.952 119.478 118.700 -0.290 0.000 2.878 263 N HA -0.154 4.586 4.740 -0.000 0.000 0.247 263 N C -0.282 175.128 175.510 -0.167 0.000 1.021 263 N CA 0.585 53.508 53.050 -0.212 0.000 0.873 263 N CB -1.520 36.865 38.487 -0.170 0.000 1.128 263 N HN 0.462 nan 8.380 nan 0.000 0.571 264 H N 1.057 120.096 119.070 -0.053 0.000 2.848 264 H HA 0.157 4.713 4.556 -0.000 0.000 0.341 264 H C 1.115 176.466 175.328 0.040 0.000 1.060 264 H CA 0.215 56.267 56.048 0.007 0.000 1.444 264 H CB 0.783 30.590 29.762 0.075 0.000 1.446 264 H HN 0.137 nan 8.280 nan 0.000 0.583 265 R N 3.542 124.156 120.500 0.191 0.000 2.254 265 R HA 0.247 4.587 4.340 -0.000 0.000 0.318 265 R C -0.773 175.726 176.300 0.331 0.000 1.031 265 R CA -0.615 55.605 56.100 0.200 0.000 0.905 265 R CB 0.284 30.628 30.300 0.073 0.000 1.050 265 R HN 0.401 nan 8.270 nan 0.000 0.456 266 I N 3.652 124.437 120.570 0.360 0.000 2.404 266 I HA 0.254 4.424 4.170 -0.000 0.000 0.293 266 I C 0.028 176.328 176.117 0.307 0.000 0.992 266 I CA -0.531 61.005 61.300 0.394 0.000 1.149 266 I CB 1.582 39.846 38.000 0.441 0.000 1.315 266 I HN 0.722 nan 8.210 nan 0.000 0.446 267 E N 5.925 126.261 120.200 0.226 0.000 2.191 267 E HA 0.598 4.948 4.350 -0.000 0.000 0.278 267 E C -1.457 175.196 176.600 0.088 0.000 0.972 267 E CA -0.626 55.735 56.400 -0.064 0.000 0.804 267 E CB 1.541 31.107 29.700 -0.224 0.000 1.110 267 E HN 0.398 nan 8.360 nan 0.000 0.394 268 I N 5.119 125.700 120.570 0.018 0.000 2.436 268 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 268 I C -0.846 175.330 176.117 0.098 0.000 1.010 268 I CA -0.578 60.775 61.300 0.089 0.000 1.098 268 I CB 1.078 39.090 38.000 0.019 0.000 1.266 268 I HN 0.451 nan 8.210 nan 0.000 0.434 269 Y N 2.900 123.221 120.300 0.036 0.000 2.677 269 Y HA 0.900 5.449 4.550 -0.000 0.000 0.334 269 Y C -0.814 175.165 175.900 0.131 0.000 1.154 269 Y CA -1.242 56.901 58.100 0.072 0.000 1.070 269 Y CB 1.650 40.189 38.460 0.132 0.000 1.294 269 Y HN 0.450 nan 8.280 nan 0.000 0.475 270 T N 1.327 115.873 114.554 -0.015 0.000 2.868 270 T HA 0.507 4.857 4.350 -0.000 0.000 0.306 270 T C -1.920 172.917 174.700 0.229 0.000 1.224 270 T CA -0.222 61.811 62.100 -0.110 0.000 1.012 270 T CB 1.280 70.143 68.868 -0.008 0.000 1.221 270 T HN 1.043 nan 8.240 nan 0.000 0.499 271 Q N 1.913 121.821 119.800 0.180 0.000 2.418 271 Q HA -0.081 4.259 4.340 -0.000 0.000 0.226 271 Q C -2.029 174.180 176.000 0.348 0.000 1.137 271 Q CA 0.088 56.035 55.803 0.241 0.000 0.438 271 Q CB -0.155 28.716 28.738 0.221 0.000 0.561 271 Q HN 0.785 nan 8.270 nan 0.000 0.320 272 D N 1.133 121.701 120.400 0.280 0.000 2.614 272 D HA 0.719 5.359 4.640 -0.000 0.000 0.264 272 D C -1.200 175.233 176.300 0.223 0.000 1.092 272 D CA 0.036 54.178 54.000 0.236 0.000 1.071 272 D CB 1.297 42.225 40.800 0.213 0.000 1.443 272 D HN 0.377 nan 8.370 nan 0.000 0.528 273 Y N -1.618 118.755 120.300 0.122 0.000 2.615 273 Y HA 0.512 5.062 4.550 -0.000 0.000 0.341 273 Y C -1.253 174.716 175.900 0.114 0.000 1.089 273 Y CA -1.422 56.744 58.100 0.110 0.000 1.049 273 Y CB 0.558 39.060 38.460 0.072 0.000 1.296 273 Y HN 0.269 nan 8.280 nan 0.000 0.470 274 Y N 2.041 122.445 120.300 0.173 0.000 2.402 274 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 274 Y C 0.844 176.773 175.900 0.048 0.000 1.076 274 Y CA 0.632 58.765 58.100 0.055 0.000 1.299 274 Y CB 1.418 39.923 38.460 0.074 0.000 1.197 274 Y HN 0.868 nan 8.280 nan 0.000 0.517 275 T N 0.260 114.351 114.554 -0.772 0.000 3.091 275 T HA 0.195 4.545 4.350 -0.000 0.000 0.277 275 T C 1.516 175.701 174.700 -0.858 0.000 0.996 275 T CA 0.219 61.894 62.100 -0.708 0.000 0.897 275 T CB -0.037 68.395 68.868 -0.726 0.000 1.109 275 T HN 0.744 nan 8.240 nan 0.000 0.534 276 G N 1.220 109.190 108.800 -1.384 0.000 2.559 276 G HA2 0.021 3.981 3.960 -0.000 0.000 0.216 276 G HA3 0.021 3.981 3.960 -0.000 0.000 0.216 276 G C 0.104 174.900 174.900 -0.173 0.000 1.126 276 G CA 0.001 44.766 45.100 -0.558 0.000 0.778 276 G HN 0.447 nan 8.290 nan 0.000 0.543 277 D N 0.234 120.521 120.400 -0.188 0.000 2.345 277 D HA 0.204 4.844 4.640 -0.000 0.000 0.247 277 D C -0.904 175.417 176.300 0.035 0.000 1.108 277 D CA -1.942 52.092 54.000 0.056 0.000 0.894 277 D CB 1.737 42.613 40.800 0.128 0.000 1.203 277 D HN 0.028 nan 8.370 nan 0.000 0.430 278 P HA -0.106 nan 4.420 nan 0.000 0.222 278 P C 0.135 177.460 177.300 0.042 0.000 1.147 278 P CA 0.917 64.043 63.100 0.043 0.000 0.790 278 P CB 0.315 32.035 31.700 0.033 0.000 0.780 279 D N -1.468 118.957 120.400 0.043 0.000 2.525 279 D HA 0.026 4.666 4.640 -0.000 0.000 0.229 279 D C 0.165 176.491 176.300 0.042 0.000 1.202 279 D CA -1.010 53.014 54.000 0.040 0.000 0.828 279 D CB -1.555 39.267 40.800 0.036 0.000 1.008 279 D HN -0.044 nan 8.370 nan 0.000 0.493 280 N N 2.148 120.873 118.700 0.041 0.000 2.292 280 N HA -0.004 4.736 4.740 -0.000 0.000 0.258 280 N C -2.273 173.266 175.510 0.049 0.000 1.261 280 N CA -0.532 52.541 53.050 0.038 0.000 0.845 280 N CB 0.428 38.923 38.487 0.015 0.000 1.064 280 N HN -0.030 nan 8.380 nan 0.000 0.471 281 P HA 0.080 nan 4.420 nan 0.000 0.271 281 P C -0.790 176.534 177.300 0.041 0.000 1.233 281 P CA -0.069 63.047 63.100 0.028 0.000 0.764 281 P CB 0.548 32.249 31.700 0.001 0.000 0.825 282 T N 4.481 119.062 114.554 0.046 0.000 2.901 282 T HA 0.271 4.621 4.350 -0.000 0.000 0.301 282 T C 0.689 175.406 174.700 0.030 0.000 1.012 282 T CA 0.052 62.191 62.100 0.066 0.000 1.135 282 T CB 0.043 68.955 68.868 0.073 0.000 0.936 282 T HN 0.210 nan 8.240 nan 0.000 0.539 283 I N 3.258 123.852 120.570 0.039 0.000 2.304 283 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 283 I C 0.495 176.603 176.117 -0.016 0.000 1.018 283 I CA -0.443 60.821 61.300 -0.061 0.000 1.260 283 I CB 1.061 39.013 38.000 -0.081 0.000 1.390 283 I HN 0.493 nan 8.210 nan 0.000 0.475 284 T N 5.239 119.740 114.554 -0.088 0.000 2.749 284 T HA 0.330 4.680 4.350 -0.000 0.000 0.287 284 T C -0.842 173.821 174.700 -0.061 0.000 0.970 284 T CA -0.327 61.788 62.100 0.024 0.000 0.980 284 T CB 0.375 69.268 68.868 0.041 0.000 0.924 284 T HN 0.284 nan 8.240 nan 0.000 0.456 285 W N 2.734 124.049 121.300 0.025 0.000 2.469 285 W HA 0.460 5.120 4.660 -0.000 0.000 0.320 285 W C 0.594 177.120 176.519 0.011 0.000 1.086 285 W CA -0.747 56.607 57.345 0.015 0.000 1.211 285 W CB 0.593 30.049 29.460 -0.006 0.000 1.298 285 W HN 0.518 nan 8.180 nan 0.000 0.525 286 N N 1.055 119.888 118.700 0.221 0.000 2.530 286 N HA 0.054 4.794 4.740 -0.000 0.000 0.273 286 N C 0.760 176.276 175.510 0.009 0.000 1.173 286 N CA -0.051 53.055 53.050 0.093 0.000 0.967 286 N CB 1.543 40.079 38.487 0.081 0.000 1.109 286 N HN 0.422 nan 8.380 nan 0.000 0.453 287 V N 3.182 122.974 119.914 -0.202 0.000 2.828 287 V HA -0.168 3.951 4.120 -0.000 0.000 0.260 287 V C 0.845 176.691 176.094 -0.413 0.000 1.101 287 V CA 1.680 63.747 62.300 -0.389 0.000 1.123 287 V CB -0.907 30.487 31.823 -0.715 0.000 0.704 287 V HN 0.732 nan 8.190 nan 0.000 0.493 288 H N -1.141 117.920 119.070 -0.015 0.000 2.551 288 H HA 0.249 4.805 4.556 -0.000 0.000 0.271 288 H C 0.333 175.681 175.328 0.033 0.000 0.984 288 H CA 0.141 56.187 56.048 -0.004 0.000 1.164 288 H CB 0.050 29.810 29.762 -0.004 0.000 1.437 288 H HN 0.439 nan 8.280 nan 0.000 0.550 289 D N 1.257 121.738 120.400 0.135 0.000 2.393 289 D HA 0.003 4.643 4.640 -0.000 0.000 0.232 289 D C 0.853 177.231 176.300 0.130 0.000 1.192 289 D CA -0.228 53.872 54.000 0.167 0.000 0.882 289 D CB 0.402 41.361 40.800 0.266 0.000 1.038 289 D HN -0.012 nan 8.370 nan 0.000 0.499 290 N N 2.703 121.458 118.700 0.093 0.000 2.364 290 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 290 N C 1.102 176.648 175.510 0.060 0.000 1.022 290 N CA 0.652 53.736 53.050 0.056 0.000 0.883 290 N CB 0.128 38.640 38.487 0.042 0.000 0.965 290 N HN 0.643 nan 8.380 nan 0.000 0.438 291 Q N 0.426 120.297 119.800 0.118 0.000 2.488 291 Q HA -0.027 4.313 4.340 -0.000 0.000 0.211 291 Q C 1.972 178.011 176.000 0.065 0.000 0.967 291 Q CA 0.239 56.142 55.803 0.167 0.000 0.926 291 Q CB 0.093 28.977 28.738 0.244 0.000 0.992 291 Q HN 0.490 nan 8.270 nan 0.000 0.506 292 R N 0.176 120.620 120.500 -0.093 0.000 2.115 292 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 292 R C 1.562 177.574 176.300 -0.480 0.000 1.111 292 R CA 1.063 56.773 56.100 -0.650 0.000 0.976 292 R CB -0.065 30.005 30.300 -0.384 0.000 0.870 292 R HN 0.132 nan 8.270 nan 0.000 0.445 293 R N -0.098 120.292 120.500 -0.184 0.000 2.087 293 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 293 R C -0.053 176.244 176.300 -0.005 0.000 1.114 293 R CA 0.644 56.679 56.100 -0.109 0.000 1.002 293 R CB 0.340 30.617 30.300 -0.039 0.000 0.903 293 R HN 0.175 nan 8.270 nan 0.000 0.445 294 D N -0.938 119.479 120.400 0.027 0.000 2.575 294 D HA 0.009 4.649 4.640 -0.000 0.000 0.250 294 D C -0.418 175.967 176.300 0.143 0.000 1.279 294 D CA -0.341 53.703 54.000 0.073 0.000 0.925 294 D CB 1.260 42.106 40.800 0.076 0.000 1.261 294 D HN 0.182 nan 8.370 nan 0.000 0.567 295 W N 2.788 124.016 121.300 -0.120 0.000 2.374 295 W HA -0.140 4.520 4.660 -0.000 0.000 0.288 295 W C 0.373 177.010 176.519 0.197 0.000 1.218 295 W CA 0.617 57.959 57.345 -0.005 0.000 1.245 295 W CB 0.189 29.597 29.460 -0.086 0.000 1.126 295 W HN 0.558 nan 8.180 nan 0.000 0.545 296 W N -0.151 121.259 121.300 0.184 0.000 3.197 296 W HA 0.301 4.961 4.660 -0.000 0.000 0.274 296 W C 1.798 178.327 176.519 0.016 0.000 1.297 296 W CA 0.600 57.979 57.345 0.057 0.000 1.662 296 W CB -1.296 28.223 29.460 0.099 0.000 1.106 296 W HN 0.175 nan 8.180 nan 0.000 0.663 297 G N 1.237 110.167 108.800 0.216 0.000 2.136 297 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.242 297 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.242 297 G C 0.192 175.172 174.900 0.133 0.000 0.989 297 G CA -0.111 45.067 45.100 0.129 0.000 0.682 297 G HN 0.165 nan 8.290 nan 0.000 0.522 298 N N 1.873 120.679 118.700 0.176 0.000 2.294 298 N HA 0.321 5.061 4.740 -0.000 0.000 0.248 298 N C -1.595 173.975 175.510 0.100 0.000 1.242 298 N CA 0.046 53.186 53.050 0.150 0.000 0.848 298 N CB 0.430 39.008 38.487 0.151 0.000 1.084 298 N HN 0.315 nan 8.380 nan 0.000 0.457 299 P HA 0.030 nan 4.420 nan 0.000 0.269 299 P C -0.421 176.923 177.300 0.075 0.000 1.215 299 P CA -0.290 62.852 63.100 0.071 0.000 0.780 299 P CB 0.490 32.229 31.700 0.065 0.000 0.898 300 V N 2.208 122.167 119.914 0.075 0.000 2.655 300 V HA 0.011 4.131 4.120 -0.000 0.000 0.300 300 V C 0.635 176.813 176.094 0.140 0.000 1.044 300 V CA -0.002 62.367 62.300 0.114 0.000 1.095 300 V CB 0.901 32.773 31.823 0.082 0.000 0.952 300 V HN 0.227 nan 8.190 nan 0.000 0.485 301 V N 7.587 127.613 119.914 0.187 0.000 2.311 301 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 301 V C -1.404 174.868 176.094 0.296 0.000 1.022 301 V CA -1.157 61.253 62.300 0.182 0.000 0.830 301 V CB 1.218 33.121 31.823 0.134 0.000 1.012 301 V HN 0.757 nan 8.190 nan 0.000 0.452 302 P HA -0.195 nan 4.420 nan 0.000 0.216 302 P C 1.919 179.387 177.300 0.280 0.000 1.153 302 P CA 1.882 65.150 63.100 0.279 0.000 0.858 302 P CB 0.167 31.965 31.700 0.162 0.000 0.789 303 S N -2.501 113.315 115.700 0.193 0.000 2.419 303 S HA -0.205 4.265 4.470 -0.000 0.000 0.233 303 S C 1.904 176.579 174.600 0.125 0.000 1.016 303 S CA 0.623 58.903 58.200 0.132 0.000 0.974 303 S CB -1.771 61.483 63.200 0.090 0.000 0.786 303 S HN 0.250 nan 8.310 nan 0.000 0.492 304 W N 1.334 122.590 121.300 -0.074 0.000 2.421 304 W HA 0.012 4.672 4.660 -0.000 0.000 0.270 304 W C 1.064 177.390 176.519 -0.321 0.000 1.233 304 W CA 0.867 58.064 57.345 -0.246 0.000 1.226 304 W CB -0.154 29.055 29.460 -0.418 0.000 1.121 304 W HN 0.373 nan 8.180 nan 0.000 0.579 305 Y N -1.541 118.941 120.300 0.303 0.000 2.458 305 Y HA 0.072 4.622 4.550 -0.000 0.000 0.254 305 Y C 2.501 178.456 175.900 0.092 0.000 1.120 305 Y CA 1.318 59.536 58.100 0.197 0.000 1.282 305 Y CB -0.444 38.139 38.460 0.204 0.000 1.109 305 Y HN -0.032 nan 8.280 nan 0.000 0.526 306 T N -3.973 110.670 114.554 0.148 0.000 2.978 306 T HA 0.141 4.491 4.350 -0.000 0.000 0.248 306 T C 0.433 175.138 174.700 0.008 0.000 1.018 306 T CA 0.017 62.169 62.100 0.086 0.000 1.026 306 T CB 0.174 69.094 68.868 0.087 0.000 1.032 306 T HN -0.155 nan 8.240 nan 0.000 0.485 307 E N 1.668 121.840 120.200 -0.047 0.000 2.191 307 E HA 0.766 5.116 4.350 -0.000 0.000 0.278 307 E C -0.737 175.739 176.600 -0.207 0.000 0.972 307 E CA -0.548 55.791 56.400 -0.101 0.000 0.804 307 E CB 1.850 31.492 29.700 -0.096 0.000 1.110 307 E HN 0.570 nan 8.360 nan 0.000 0.394 308 A N 1.647 124.374 122.820 -0.154 0.000 2.605 308 A HA 0.498 4.818 4.320 -0.000 0.000 0.294 308 A C -0.606 176.936 177.584 -0.070 0.000 1.062 308 A CA -0.720 51.216 52.037 -0.169 0.000 0.682 308 A CB 1.262 20.192 19.000 -0.117 0.000 1.278 308 A HN 0.414 nan 8.150 nan 0.000 0.410 309 S N 1.000 116.691 115.700 -0.014 0.000 2.576 309 S HA 0.287 4.757 4.470 -0.000 0.000 0.276 309 S C 0.346 174.956 174.600 0.016 0.000 1.339 309 S CA -0.230 58.004 58.200 0.057 0.000 1.039 309 S CB 0.485 63.801 63.200 0.193 0.000 0.902 309 S HN 0.574 nan 8.310 nan 0.000 0.516 310 K N 1.027 121.431 120.400 0.008 0.000 2.180 310 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 310 K C -0.026 176.546 176.600 -0.048 0.000 1.014 310 K CA -0.469 55.795 56.287 -0.038 0.000 0.913 310 K CB 0.413 32.891 32.500 -0.036 0.000 1.008 310 K HN 0.461 nan 8.250 nan 0.000 0.490 311 V N -0.770 119.076 119.914 -0.113 0.000 2.914 311 V HA 0.549 4.669 4.120 -0.000 0.000 0.314 311 V C -0.777 175.238 176.094 -0.131 0.000 1.084 311 V CA -1.133 61.086 62.300 -0.135 0.000 0.963 311 V CB 1.324 33.011 31.823 -0.228 0.000 1.025 311 V HN 0.545 nan 8.190 nan 0.000 0.432 312 L N 2.698 123.854 121.223 -0.111 0.000 2.360 312 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 312 L C 0.032 176.839 176.870 -0.105 0.000 1.057 312 L CA -0.716 54.068 54.840 -0.095 0.000 0.803 312 L CB 1.584 43.601 42.059 -0.071 0.000 1.207 312 L HN 0.992 nan 8.230 nan 0.000 0.445 313 D N 0.671 121.018 120.400 -0.087 0.000 2.478 313 D HA 0.169 4.809 4.640 -0.000 0.000 0.269 313 D C 0.801 177.066 176.300 -0.058 0.000 1.232 313 D CA -0.512 53.440 54.000 -0.080 0.000 1.059 313 D CB 0.689 41.448 40.800 -0.068 0.000 1.104 313 D HN 0.349 nan 8.370 nan 0.000 0.566 314 L N -0.738 120.461 121.223 -0.040 0.000 2.551 314 L HA -0.004 4.336 4.340 -0.000 0.000 0.228 314 L C 0.784 177.662 176.870 0.014 0.000 1.153 314 L CA 0.769 55.600 54.840 -0.014 0.000 0.851 314 L CB -0.301 41.765 42.059 0.012 0.000 0.959 314 L HN 0.326 nan 8.230 nan 0.000 0.451 315 D N -0.169 120.231 120.400 0.000 0.000 2.349 315 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 315 D C 1.562 177.863 176.300 0.002 0.000 1.063 315 D CA 0.870 54.875 54.000 0.009 0.000 0.847 315 D CB 0.810 41.611 40.800 0.002 0.000 0.933 315 D HN 0.302 nan 8.370 nan 0.000 0.513 316 G N 1.324 110.118 108.800 -0.010 0.000 2.143 316 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 316 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 316 G C 0.160 175.047 174.900 -0.022 0.000 0.981 316 G CA -0.344 44.748 45.100 -0.014 0.000 0.665 316 G HN 0.199 nan 8.290 nan 0.000 0.528 317 N N -0.273 118.410 118.700 -0.029 0.000 2.456 317 N HA 0.507 5.247 4.740 -0.000 0.000 0.296 317 N C 0.464 175.945 175.510 -0.049 0.000 1.102 317 N CA -0.444 52.586 53.050 -0.033 0.000 0.924 317 N CB 1.968 40.437 38.487 -0.030 0.000 1.186 317 N HN 0.040 nan 8.380 nan 0.000 0.492 318 V N 2.150 122.034 119.914 -0.050 0.000 2.599 318 V HA -0.050 4.070 4.120 -0.000 0.000 0.300 318 V C 0.862 176.908 176.094 -0.080 0.000 1.034 318 V CA -0.017 62.244 62.300 -0.065 0.000 1.115 318 V CB 0.269 32.058 31.823 -0.057 0.000 0.934 318 V HN 0.444 nan 8.190 nan 0.000 0.485 319 Q N 3.690 123.424 119.800 -0.111 0.000 2.313 319 Q HA 0.105 4.445 4.340 -0.000 0.000 0.266 319 Q C 0.522 176.450 176.000 -0.120 0.000 0.989 319 Q CA -0.007 55.718 55.803 -0.131 0.000 0.890 319 Q CB 0.793 29.412 28.738 -0.198 0.000 1.200 319 Q HN 0.946 nan 8.270 nan 0.000 0.396 320 E N 2.118 122.258 120.200 -0.101 0.000 2.452 320 E HA 0.054 4.404 4.350 -0.000 0.000 0.261 320 E C -0.679 175.860 176.600 -0.102 0.000 0.987 320 E CA 0.098 56.447 56.400 -0.086 0.000 0.926 320 E CB 0.358 30.017 29.700 -0.070 0.000 0.934 320 E HN 0.415 nan 8.360 nan 0.000 0.452 321 I N 4.781 125.299 120.570 -0.086 0.000 2.301 321 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 321 I C 0.294 176.372 176.117 -0.065 0.000 1.046 321 I CA -0.381 60.867 61.300 -0.086 0.000 1.282 321 I CB 0.394 38.350 38.000 -0.073 0.000 1.409 321 I HN 0.503 nan 8.210 nan 0.000 0.484 322 I N 0.000 120.530 120.570 -0.067 0.000 2.984 322 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 322 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 322 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 322 I HN 0.000 nan 8.210 nan 0.000 0.494