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 1vi2_1_B DATA FIRST_RESID 6 DATA SEQUENCE KYELIGLXAY PIRHSLSPEX QNKALEKAGL PFTYXAFEVD NDSFPGAIEG DATA SEQUENCE LKALKXRGTG VSXPNKQLAC EYVDELTPAA KLVGAINTIV NDDGYLRGYN DATA SEQUENCE TDGTGHIRAI KESGFDIKGK TXVLLGAGGA STAIGAQGAI EGLKEIKLFN DATA SEQUENCE RRDEFFDKAL AFAQRVNENT DCVVTVTDLA DQQAFAEALA SADILTNGTK DATA SEQUENCE VGXKPLENES LVNDISLLHP GLLVTECVYN PHXTKLLQQA QQAGCKTIDG DATA SEQUENCE YGXLLWQGAE QFTLWTGKDF PLEYVKQVXG FG 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.661 176.600 0.101 0.000 0.988 6 K CA 0.000 56.331 56.287 0.073 0.000 0.838 6 K CB 0.000 32.547 32.500 0.078 0.000 1.064 7 Y N 2.495 122.727 120.300 -0.114 0.000 2.309 7 Y HA 0.181 4.735 4.550 0.007 0.000 0.327 7 Y C 0.262 176.086 175.900 -0.127 0.000 1.172 7 Y CA -0.308 57.696 58.100 -0.159 0.000 1.280 7 Y CB 1.066 39.475 38.460 -0.086 0.000 1.234 7 Y HN 0.025 nan 8.280 nan 0.000 0.512 8 E N 2.324 122.464 120.200 -0.099 0.000 2.214 8 E HA 0.263 4.617 4.350 0.007 0.000 0.274 8 E C -1.381 175.311 176.600 0.153 0.000 0.977 8 E CA -1.104 55.318 56.400 0.037 0.000 0.827 8 E CB 1.763 31.505 29.700 0.069 0.000 1.130 8 E HN 0.293 nan 8.360 nan 0.000 0.394 9 L N 3.342 124.628 121.223 0.105 0.000 2.326 9 L HA 0.401 4.745 4.340 0.007 0.000 0.278 9 L C -1.103 175.750 176.870 -0.027 0.000 1.092 9 L CA 0.143 55.026 54.840 0.071 0.000 0.810 9 L CB 0.538 42.633 42.059 0.061 0.000 1.153 9 L HN 0.451 nan 8.230 nan 0.000 0.439 10 I N 5.080 125.569 120.570 -0.135 0.000 2.447 10 I HA 0.533 4.707 4.170 0.007 0.000 0.287 10 I C 0.544 176.323 176.117 -0.564 0.000 1.023 10 I CA -0.448 60.583 61.300 -0.449 0.000 1.083 10 I CB 1.600 39.177 38.000 -0.706 0.000 1.245 10 I HN 0.753 nan 8.210 nan 0.000 0.434 11 G N 4.973 113.513 108.800 -0.434 0.000 2.642 11 G HA2 0.752 4.716 3.960 0.007 0.000 0.291 11 G HA3 0.752 4.716 3.960 0.007 0.000 0.291 11 G C -1.236 173.362 174.900 -0.505 0.000 1.345 11 G CA -0.314 44.592 45.100 -0.323 0.000 1.043 11 G HN 0.386 nan 8.290 nan 0.000 0.528 15 Y N 0.911 121.261 120.300 0.083 0.000 2.282 15 Y HA 0.542 5.097 4.550 0.008 0.000 0.317 15 Y C -2.613 173.327 175.900 0.066 0.000 1.236 15 Y CA -1.356 56.785 58.100 0.068 0.000 1.134 15 Y CB 1.478 39.976 38.460 0.063 0.000 1.267 15 Y HN 0.779 nan 8.280 nan 0.000 0.410 16 P HA 0.429 nan 4.420 nan 0.000 0.279 16 P C 0.415 177.698 177.300 -0.028 0.000 1.282 16 P CA -0.271 62.628 63.100 -0.335 0.000 0.788 16 P CB 1.782 33.289 31.700 -0.321 0.000 1.139 17 I N -3.705 116.864 120.570 -0.002 0.000 4.456 17 I HA 0.257 4.431 4.170 0.007 0.000 0.329 17 I C 2.396 178.497 176.117 -0.027 0.000 1.313 17 I CA -0.356 60.965 61.300 0.035 0.000 1.205 17 I CB -0.112 37.930 38.000 0.069 0.000 1.179 17 I HN 0.162 nan 8.210 nan 0.000 0.419 18 R N 1.382 121.792 120.500 -0.150 0.000 2.133 18 R HA -0.210 4.134 4.340 0.007 0.000 0.247 18 R C 1.873 178.029 176.300 -0.240 0.000 1.151 18 R CA 2.267 58.211 56.100 -0.259 0.000 0.971 18 R CB -0.377 29.644 30.300 -0.464 0.000 0.866 18 R HN 0.519 nan 8.270 nan 0.000 0.447 19 H N -0.794 118.303 119.070 0.045 0.000 2.563 19 H HA 0.117 4.678 4.556 0.008 0.000 0.264 19 H C 0.541 175.930 175.328 0.102 0.000 0.957 19 H CA 0.436 56.523 56.048 0.065 0.000 1.173 19 H CB -0.024 29.767 29.762 0.048 0.000 1.420 19 H HN 0.106 nan 8.280 nan 0.000 0.551 20 S N 0.944 116.754 115.700 0.183 0.000 2.558 20 S HA -0.009 4.466 4.470 0.007 0.000 0.293 20 S C 1.348 176.044 174.600 0.160 0.000 1.292 20 S CA -0.323 57.986 58.200 0.181 0.000 1.063 20 S CB 0.228 63.526 63.200 0.164 0.000 0.831 20 S HN 0.307 nan 8.310 nan 0.000 0.499 21 L N 4.405 125.725 121.223 0.162 0.000 2.607 21 L HA 0.077 4.422 4.340 0.007 0.000 0.228 21 L C 2.314 179.225 176.870 0.069 0.000 1.123 21 L CA 0.014 54.930 54.840 0.126 0.000 0.890 21 L CB -0.306 41.849 42.059 0.160 0.000 1.103 21 L HN 0.608 nan 8.230 nan 0.000 0.468 22 S N 0.902 116.646 115.700 0.073 0.000 2.356 22 S HA -0.073 4.401 4.470 0.007 0.000 0.223 22 S C -0.495 173.979 174.600 -0.210 0.000 1.032 22 S CA 1.309 59.497 58.200 -0.021 0.000 1.005 22 S CB -0.755 62.502 63.200 0.095 0.000 0.867 22 S HN 0.280 nan 8.310 nan 0.000 0.449 23 P HA -0.091 nan 4.420 nan 0.000 0.215 23 P C 0.709 177.971 177.300 -0.064 0.000 1.157 23 P CA 0.949 64.032 63.100 -0.027 0.000 0.874 23 P CB 0.033 31.825 31.700 0.153 0.000 0.790 27 N N 1.651 120.392 118.700 0.069 0.000 2.142 27 N HA -0.069 4.675 4.740 0.007 0.000 0.186 27 N C 1.450 177.034 175.510 0.124 0.000 1.023 27 N CA 0.975 54.106 53.050 0.136 0.000 0.852 27 N CB 0.173 38.730 38.487 0.116 0.000 0.998 27 N HN 0.130 nan 8.380 nan 0.000 0.424 28 K N 1.310 121.753 120.400 0.071 0.000 2.063 28 K HA -0.036 4.289 4.320 0.007 0.000 0.208 28 K C 1.953 178.627 176.600 0.125 0.000 1.048 28 K CA 0.986 57.330 56.287 0.094 0.000 0.928 28 K CB -0.464 32.041 32.500 0.009 0.000 0.713 28 K HN 0.146 nan 8.250 nan 0.000 0.442 29 A N 1.258 124.107 122.820 0.048 0.000 1.930 29 A HA -0.091 4.233 4.320 0.007 0.000 0.217 29 A C 2.364 180.044 177.584 0.160 0.000 1.175 29 A CA 1.047 53.015 52.037 -0.115 0.000 0.627 29 A CB -0.552 18.154 19.000 -0.491 0.000 0.815 29 A HN 0.168 nan 8.150 nan 0.000 0.443 30 L N -0.715 120.740 121.223 0.387 0.000 2.017 30 L HA -0.224 4.121 4.340 0.007 0.000 0.208 30 L C 2.617 179.626 176.870 0.231 0.000 1.073 30 L CA 1.815 56.903 54.840 0.414 0.000 0.745 30 L CB -0.580 41.690 42.059 0.351 0.000 0.894 30 L HN 0.455 nan 8.230 nan 0.000 0.432 31 E N -0.118 120.182 120.200 0.168 0.000 2.110 31 E HA -0.278 4.077 4.350 0.007 0.000 0.193 31 E C 2.076 178.690 176.600 0.025 0.000 0.988 31 E CA 1.120 57.584 56.400 0.106 0.000 0.804 31 E CB 0.005 29.762 29.700 0.096 0.000 0.745 31 E HN 0.191 nan 8.360 nan 0.000 0.458 32 K N 0.974 121.341 120.400 -0.055 0.000 2.103 32 K HA -0.118 4.206 4.320 0.007 0.000 0.207 32 K C 1.564 178.086 176.600 -0.129 0.000 1.048 32 K CA 1.533 57.682 56.287 -0.231 0.000 0.930 32 K CB -0.105 32.089 32.500 -0.509 0.000 0.716 32 K HN 0.098 nan 8.250 nan 0.000 0.444 33 A N -0.739 122.074 122.820 -0.012 0.000 2.308 33 A HA 0.350 4.674 4.320 0.007 0.000 0.217 33 A C 1.026 178.642 177.584 0.054 0.000 1.216 33 A CA 0.400 52.459 52.037 0.037 0.000 0.864 33 A CB -0.386 18.695 19.000 0.135 0.000 0.902 33 A HN 0.460 nan 8.150 nan 0.000 0.499 34 G N -0.069 108.766 108.800 0.058 0.000 2.295 34 G HA2 -0.218 3.747 3.960 0.007 0.000 0.287 34 G HA3 -0.218 3.747 3.960 0.007 0.000 0.287 34 G C -0.051 174.875 174.900 0.044 0.000 1.055 34 G CA 0.464 45.603 45.100 0.066 0.000 0.922 34 G HN 0.463 nan 8.290 nan 0.000 0.503 35 L N 0.415 121.678 121.223 0.065 0.000 2.375 35 L HA 0.405 4.750 4.340 0.007 0.000 0.271 35 L C -1.163 175.506 176.870 -0.335 0.000 1.107 35 L CA -2.193 52.649 54.840 0.003 0.000 0.806 35 L CB 1.360 43.546 42.059 0.212 0.000 1.146 35 L HN -0.015 nan 8.230 nan 0.000 0.447 36 P HA 0.172 nan 4.420 nan 0.000 0.218 36 P C -1.129 175.249 177.300 -1.536 0.000 1.793 36 P CA 0.234 62.337 63.100 -1.661 0.000 0.941 36 P CB -0.468 30.610 31.700 -1.036 0.000 1.919 37 F N -1.078 118.524 119.950 -0.580 0.000 2.613 37 F HA 0.493 5.024 4.527 0.008 0.000 0.310 37 F C 0.423 176.281 175.800 0.096 0.000 1.085 37 F CA -0.592 57.320 58.000 -0.146 0.000 0.945 37 F CB 2.002 40.938 39.000 -0.106 0.000 1.298 37 F HN -0.335 nan 8.300 nan 0.000 0.455 38 T N 1.187 115.943 114.554 0.336 0.000 2.881 38 T HA 0.380 4.734 4.350 0.007 0.000 0.290 38 T C -1.592 173.235 174.700 0.211 0.000 1.000 38 T CA -0.564 61.706 62.100 0.282 0.000 0.978 38 T CB 1.359 70.370 68.868 0.239 0.000 0.997 38 T HN 0.491 nan 8.240 nan 0.000 0.443 42 F N 1.002 120.957 119.950 0.010 0.000 2.507 42 F HA 0.442 4.974 4.527 0.007 0.000 0.325 42 F C 0.562 176.397 175.800 0.058 0.000 1.116 42 F CA -0.293 57.715 58.000 0.014 0.000 0.930 42 F CB 2.323 41.310 39.000 -0.021 0.000 1.146 42 F HN 0.607 nan 8.300 nan 0.000 0.447 43 E N 3.071 123.407 120.200 0.226 0.000 2.166 43 E HA 0.407 4.761 4.350 0.007 0.000 0.279 43 E C -1.014 175.657 176.600 0.119 0.000 1.095 43 E CA -0.182 56.341 56.400 0.204 0.000 0.888 43 E CB 1.117 30.926 29.700 0.182 0.000 1.041 43 E HN 0.255 nan 8.360 nan 0.000 0.414 44 V N 3.568 123.570 119.914 0.146 0.000 2.808 44 V HA 0.220 4.344 4.120 0.007 0.000 0.308 44 V C -0.506 175.665 176.094 0.127 0.000 1.099 44 V CA -0.922 61.439 62.300 0.101 0.000 0.920 44 V CB 2.171 34.090 31.823 0.160 0.000 1.014 44 V HN 0.728 nan 8.190 nan 0.000 0.425 45 D N 1.566 122.004 120.400 0.064 0.000 2.727 45 D HA 0.303 4.947 4.640 0.007 0.000 0.264 45 D C 0.653 177.007 176.300 0.090 0.000 1.101 45 D CA -0.753 53.298 54.000 0.085 0.000 1.122 45 D CB 0.694 41.511 40.800 0.028 0.000 1.390 45 D HN 0.299 nan 8.370 nan 0.000 0.606 46 N N -0.623 118.113 118.700 0.060 0.000 2.091 46 N HA -0.182 4.563 4.740 0.007 0.000 0.193 46 N C 0.602 176.159 175.510 0.079 0.000 1.021 46 N CA 1.430 54.513 53.050 0.055 0.000 0.862 46 N CB -0.053 38.453 38.487 0.033 0.000 1.018 46 N HN 0.422 nan 8.380 nan 0.000 0.429 47 D N -0.010 120.419 120.400 0.047 0.000 2.149 47 D HA -0.068 4.576 4.640 0.007 0.000 0.201 47 D C 1.896 178.209 176.300 0.022 0.000 0.972 47 D CA 1.081 55.100 54.000 0.032 0.000 0.835 47 D CB -0.180 40.625 40.800 0.008 0.000 0.966 47 D HN 0.324 nan 8.370 nan 0.000 0.476 48 S N -0.586 115.123 115.700 0.015 0.000 2.556 48 S HA 0.023 4.497 4.470 0.007 0.000 0.216 48 S C 1.656 176.239 174.600 -0.027 0.000 0.970 48 S CA -0.519 57.669 58.200 -0.020 0.000 0.912 48 S CB -0.363 62.813 63.200 -0.041 0.000 0.790 48 S HN 0.082 nan 8.310 nan 0.000 0.504 49 F N 4.067 123.943 119.950 -0.124 0.000 2.095 49 F HA 0.055 4.587 4.527 0.008 0.000 0.298 49 F C -1.122 174.477 175.800 -0.335 0.000 1.104 49 F CA 1.061 58.943 58.000 -0.196 0.000 1.232 49 F CB -1.201 37.686 39.000 -0.188 0.000 0.987 49 F HN 0.196 nan 8.300 nan 0.000 0.475 50 P HA -0.061 nan 4.420 nan 0.000 0.216 50 P C 1.754 178.859 177.300 -0.325 0.000 1.153 50 P CA 2.074 64.894 63.100 -0.466 0.000 0.848 50 P CB -0.495 31.149 31.700 -0.094 0.000 0.787 51 G N -0.015 108.656 108.800 -0.214 0.000 2.422 51 G HA2 -0.173 3.791 3.960 0.007 0.000 0.218 51 G HA3 -0.173 3.791 3.960 0.007 0.000 0.218 51 G C 1.636 176.389 174.900 -0.246 0.000 1.140 51 G CA 0.786 45.779 45.100 -0.179 0.000 0.775 51 G HN 0.316 nan 8.290 nan 0.000 0.545 52 A N 0.907 123.533 122.820 -0.323 0.000 1.930 52 A HA 0.080 4.405 4.320 0.007 0.000 0.217 52 A C 2.283 179.618 177.584 -0.414 0.000 1.175 52 A CA 1.061 52.883 52.037 -0.357 0.000 0.627 52 A CB -0.212 18.583 19.000 -0.341 0.000 0.815 52 A HN 0.284 nan 8.150 nan 0.000 0.443 53 I N 0.035 120.270 120.570 -0.558 0.000 2.315 53 I HA -0.170 4.004 4.170 0.007 0.000 0.248 53 I C 2.308 178.282 176.117 -0.238 0.000 1.117 53 I CA 1.189 62.225 61.300 -0.440 0.000 1.404 53 I CB -1.461 36.220 38.000 -0.532 0.000 1.071 53 I HN 0.463 nan 8.210 nan 0.000 0.419 54 E N 0.854 120.929 120.200 -0.208 0.000 2.097 54 E HA -0.210 4.145 4.350 0.007 0.000 0.196 54 E C 2.253 178.776 176.600 -0.129 0.000 1.000 54 E CA 1.490 57.814 56.400 -0.126 0.000 0.804 54 E CB -0.259 29.379 29.700 -0.105 0.000 0.740 54 E HN 0.559 nan 8.360 nan 0.000 0.454 55 G N 1.488 110.185 108.800 -0.172 0.000 2.408 55 G HA2 -0.246 3.719 3.960 0.007 0.000 0.217 55 G HA3 -0.246 3.719 3.960 0.007 0.000 0.217 55 G C 1.594 176.396 174.900 -0.163 0.000 1.150 55 G CA 0.563 45.557 45.100 -0.177 0.000 0.776 55 G HN 0.258 nan 8.290 nan 0.000 0.542 56 L N -0.144 120.975 121.223 -0.172 0.000 2.083 56 L HA 0.034 4.378 4.340 0.007 0.000 0.209 56 L C 2.768 179.595 176.870 -0.071 0.000 1.083 56 L CA 1.670 56.435 54.840 -0.125 0.000 0.752 56 L CB -0.211 41.774 42.059 -0.123 0.000 0.899 56 L HN 0.123 nan 8.230 nan 0.000 0.433 57 K N 0.004 120.364 120.400 -0.066 0.000 2.007 57 K HA -0.041 4.283 4.320 0.007 0.000 0.206 57 K C 2.190 178.772 176.600 -0.030 0.000 1.047 57 K CA 1.194 57.462 56.287 -0.031 0.000 0.937 57 K CB -0.320 32.164 32.500 -0.025 0.000 0.718 57 K HN 0.459 nan 8.250 nan 0.000 0.438 58 A N 1.574 124.366 122.820 -0.047 0.000 1.902 58 A HA -0.106 4.219 4.320 0.007 0.000 0.217 58 A C 2.045 179.606 177.584 -0.039 0.000 1.181 58 A CA 1.275 53.288 52.037 -0.041 0.000 0.623 58 A CB -0.652 18.317 19.000 -0.052 0.000 0.818 58 A HN 0.169 nan 8.150 nan 0.000 0.443 59 L N -1.107 120.082 121.223 -0.056 0.000 2.552 59 L HA -0.003 4.341 4.340 0.007 0.000 0.227 59 L C 0.308 177.163 176.870 -0.025 0.000 1.146 59 L CA 0.257 55.069 54.840 -0.048 0.000 0.858 59 L CB -0.559 41.455 42.059 -0.074 0.000 0.969 59 L HN 0.376 nan 8.230 nan 0.000 0.451 63 G N -1.224 107.504 108.800 -0.120 0.000 2.356 63 G HA2 0.378 4.342 3.960 0.007 0.000 0.281 63 G HA3 0.378 4.342 3.960 0.007 0.000 0.281 63 G C -1.538 173.269 174.900 -0.154 0.000 1.246 63 G CA 0.176 45.264 45.100 -0.021 0.000 0.889 63 G HN 0.310 nan 8.290 nan 0.000 0.486 64 T N -1.533 113.073 114.554 0.087 0.000 3.087 64 T HA 0.608 4.962 4.350 0.007 0.000 0.351 64 T C 0.042 174.978 174.700 0.394 0.000 1.520 64 T CA 0.714 62.836 62.100 0.037 0.000 1.111 64 T CB 0.990 69.888 68.868 0.050 0.000 1.353 64 T HN 1.814 nan 8.240 nan 0.000 0.481 65 G N 1.655 110.682 108.800 0.378 0.000 2.444 65 G HA2 0.598 4.562 3.960 0.007 0.000 0.268 65 G HA3 0.598 4.562 3.960 0.007 0.000 0.268 65 G C -0.840 174.259 174.900 0.332 0.000 1.203 65 G CA -0.374 45.035 45.100 0.516 0.000 0.835 65 G HN 0.827 nan 8.290 nan 0.000 0.543 66 V N 0.573 120.666 119.914 0.297 0.000 2.588 66 V HA 0.709 4.834 4.120 0.007 0.000 0.304 66 V C 0.090 176.292 176.094 0.180 0.000 1.042 66 V CA -0.630 61.812 62.300 0.237 0.000 0.877 66 V CB 1.435 33.386 31.823 0.213 0.000 0.996 66 V HN 0.891 nan 8.190 nan 0.000 0.425 70 N N 0.603 119.259 118.700 -0.074 0.000 2.205 70 N HA 0.093 4.838 4.740 0.007 0.000 0.201 70 N C 1.288 176.641 175.510 -0.262 0.000 1.128 70 N CA -0.049 52.836 53.050 -0.275 0.000 0.867 70 N CB 0.928 39.180 38.487 -0.391 0.000 0.996 70 N HN 0.371 nan 8.380 nan 0.000 0.503 71 K N 1.109 121.451 120.400 -0.097 0.000 2.097 71 K HA -0.107 4.218 4.320 0.007 0.000 0.206 71 K C 1.617 178.189 176.600 -0.045 0.000 1.049 71 K CA 1.180 57.442 56.287 -0.041 0.000 0.933 71 K CB 0.104 32.613 32.500 0.015 0.000 0.717 71 K HN 0.317 nan 8.250 nan 0.000 0.442 72 Q N 0.518 120.288 119.800 -0.050 0.000 2.049 72 Q HA -0.109 4.235 4.340 0.007 0.000 0.198 72 Q C 2.182 178.158 176.000 -0.041 0.000 0.971 72 Q CA 0.833 56.618 55.803 -0.030 0.000 0.833 72 Q CB -0.163 28.561 28.738 -0.023 0.000 0.896 72 Q HN 0.135 nan 8.270 nan 0.000 0.434 73 L N 1.071 122.236 121.223 -0.096 0.000 2.083 73 L HA -0.113 4.231 4.340 0.007 0.000 0.209 73 L C 2.180 179.053 176.870 0.004 0.000 1.083 73 L CA 1.969 56.771 54.840 -0.063 0.000 0.752 73 L CB -0.788 41.188 42.059 -0.139 0.000 0.899 73 L HN 0.157 nan 8.230 nan 0.000 0.433 74 A N -1.237 121.459 122.820 -0.207 0.000 1.986 74 A HA -0.279 4.045 4.320 0.007 0.000 0.220 74 A C 2.385 180.100 177.584 0.220 0.000 1.171 74 A CA 1.888 53.968 52.037 0.073 0.000 0.640 74 A CB -1.599 17.422 19.000 0.034 0.000 0.811 74 A HN 0.666 nan 8.150 nan 0.000 0.451 75 C N -0.088 119.274 119.300 0.104 0.000 2.411 75 C HA -0.079 4.385 4.460 0.007 0.000 0.279 75 C C 2.291 177.316 174.990 0.059 0.000 1.288 75 C CA 1.132 60.195 59.018 0.074 0.000 1.764 75 C CB -1.016 26.744 27.740 0.034 0.000 1.974 75 C HN 0.604 nan 8.230 nan 0.000 0.498 76 E N -0.649 119.588 120.200 0.061 0.000 2.482 76 E HA -0.035 4.320 4.350 0.007 0.000 0.196 76 E C 0.760 177.213 176.600 -0.246 0.000 1.047 76 E CA 0.851 57.192 56.400 -0.099 0.000 0.869 76 E CB -0.230 29.374 29.700 -0.160 0.000 0.836 76 E HN 0.813 nan 8.360 nan 0.000 0.520 77 Y N -0.099 120.265 120.300 0.107 0.000 2.507 77 Y HA 0.097 4.652 4.550 0.007 0.000 0.254 77 Y C 0.836 176.759 175.900 0.038 0.000 1.171 77 Y CA -0.524 57.636 58.100 0.100 0.000 1.238 77 Y CB 0.778 39.366 38.460 0.214 0.000 1.148 77 Y HN -0.192 nan 8.280 nan 0.000 0.525 78 V N -3.459 116.514 119.914 0.098 0.000 2.713 78 V HA 0.354 4.479 4.120 0.007 0.000 0.307 78 V C 0.598 176.622 176.094 -0.115 0.000 1.052 78 V CA -0.745 61.557 62.300 0.003 0.000 0.967 78 V CB 1.881 33.713 31.823 0.015 0.000 1.019 78 V HN 0.069 nan 8.190 nan 0.000 0.459 79 D N 0.930 121.169 120.400 -0.268 0.000 2.277 79 D HA 0.067 4.711 4.640 0.007 0.000 0.208 79 D C 0.522 176.658 176.300 -0.273 0.000 0.962 79 D CA 1.272 55.012 54.000 -0.433 0.000 0.865 79 D CB 0.833 40.954 40.800 -1.132 0.000 0.939 79 D HN 0.853 nan 8.370 nan 0.000 0.510 80 E N 0.103 120.200 120.200 -0.171 0.000 2.352 80 E HA 0.401 4.756 4.350 0.007 0.000 0.280 80 E C -1.753 174.798 176.600 -0.082 0.000 0.930 80 E CA -0.480 55.898 56.400 -0.038 0.000 0.765 80 E CB 1.616 31.404 29.700 0.147 0.000 1.219 80 E HN -0.143 nan 8.360 nan 0.000 0.434 81 L N 1.621 122.796 121.223 -0.079 0.000 2.333 81 L HA 0.527 4.871 4.340 0.007 0.000 0.263 81 L C 0.307 177.109 176.870 -0.114 0.000 1.014 81 L CA -0.744 54.022 54.840 -0.123 0.000 0.820 81 L CB 2.054 44.075 42.059 -0.064 0.000 1.352 81 L HN 0.690 nan 8.230 nan 0.000 0.421 82 T N -2.552 111.915 114.554 -0.145 0.000 2.828 82 T HA 0.277 4.632 4.350 0.007 0.000 0.290 82 T C -2.085 172.609 174.700 -0.010 0.000 1.019 82 T CA -1.463 60.600 62.100 -0.062 0.000 1.031 82 T CB 1.012 69.871 68.868 -0.014 0.000 1.001 82 T HN 0.337 nan 8.240 nan 0.000 0.531 83 P HA -0.036 nan 4.420 nan 0.000 0.215 83 P C 1.717 179.035 177.300 0.030 0.000 1.153 83 P CA 1.515 64.625 63.100 0.018 0.000 0.853 83 P CB -0.338 31.375 31.700 0.021 0.000 0.788 84 A N 0.185 123.032 122.820 0.046 0.000 1.877 84 A HA -0.156 4.169 4.320 0.007 0.000 0.216 84 A C 2.356 179.982 177.584 0.070 0.000 1.186 84 A CA 2.301 54.378 52.037 0.066 0.000 0.620 84 A CB -1.681 17.366 19.000 0.079 0.000 0.822 84 A HN 0.188 nan 8.150 nan 0.000 0.443 85 A N -0.301 122.550 122.820 0.052 0.000 1.940 85 A HA -0.201 4.123 4.320 0.007 0.000 0.219 85 A C 2.107 179.716 177.584 0.042 0.000 1.176 85 A CA 1.916 53.980 52.037 0.045 0.000 0.631 85 A CB -0.438 18.569 19.000 0.011 0.000 0.814 85 A HN 0.574 nan 8.150 nan 0.000 0.446 86 K N -0.576 119.842 120.400 0.029 0.000 2.155 86 K HA 0.051 4.375 4.320 0.007 0.000 0.203 86 K C 1.828 178.455 176.600 0.043 0.000 1.052 86 K CA 1.034 57.337 56.287 0.026 0.000 0.948 86 K CB -0.286 32.221 32.500 0.011 0.000 0.728 86 K HN 0.475 nan 8.250 nan 0.000 0.448 87 L N 0.530 121.787 121.223 0.057 0.000 2.027 87 L HA -0.161 4.183 4.340 0.007 0.000 0.206 87 L C 2.325 179.303 176.870 0.180 0.000 1.074 87 L CA 0.881 55.768 54.840 0.077 0.000 0.745 87 L CB -0.437 41.659 42.059 0.061 0.000 0.898 87 L HN -0.036 nan 8.230 nan 0.000 0.433 88 V N -0.127 119.897 119.914 0.184 0.000 2.358 88 V HA -0.103 4.022 4.120 0.007 0.000 0.246 88 V C 1.671 177.840 176.094 0.125 0.000 1.047 88 V CA 1.582 63.994 62.300 0.187 0.000 1.035 88 V CB -1.072 30.814 31.823 0.105 0.000 0.658 88 V HN 0.741 nan 8.190 nan 0.000 0.452 89 G N -0.432 108.420 108.800 0.085 0.000 2.137 89 G HA2 0.122 4.086 3.960 0.007 0.000 0.237 89 G HA3 0.122 4.086 3.960 0.007 0.000 0.237 89 G C -0.010 174.914 174.900 0.040 0.000 1.002 89 G CA 0.163 45.297 45.100 0.057 0.000 0.702 89 G HN 1.580 nan 8.290 nan 0.000 0.515 90 A N -0.791 122.055 122.820 0.043 0.000 2.582 90 A HA 0.819 5.144 4.320 0.007 0.000 0.297 90 A C -0.483 177.132 177.584 0.051 0.000 1.059 90 A CA -0.168 51.891 52.037 0.036 0.000 0.705 90 A CB 1.071 20.088 19.000 0.028 0.000 1.279 90 A HN 1.757 nan 8.150 nan 0.000 0.404 91 I N -0.458 120.148 120.570 0.059 0.000 2.785 91 I HA 0.707 4.882 4.170 0.007 0.000 0.302 91 I C 0.200 176.381 176.117 0.107 0.000 1.069 91 I CA -0.984 60.370 61.300 0.089 0.000 1.045 91 I CB 2.465 40.526 38.000 0.102 0.000 1.236 91 I HN 0.598 nan 8.210 nan 0.000 0.429 92 N N 1.285 120.064 118.700 0.132 0.000 2.177 92 N HA 0.160 4.904 4.740 0.007 0.000 0.218 92 N C -0.617 175.020 175.510 0.211 0.000 1.182 92 N CA -0.187 52.955 53.050 0.155 0.000 0.882 92 N CB 0.977 39.541 38.487 0.129 0.000 1.052 92 N HN 0.742 nan 8.380 nan 0.000 0.519 93 T N 1.212 115.903 114.554 0.228 0.000 3.032 93 T HA 0.506 4.860 4.350 0.007 0.000 0.312 93 T C -0.788 174.122 174.700 0.350 0.000 1.078 93 T CA -0.460 61.810 62.100 0.285 0.000 1.028 93 T CB 1.755 70.694 68.868 0.119 0.000 1.091 93 T HN 0.031 nan 8.240 nan 0.000 0.457 94 I N 2.433 123.265 120.570 0.438 0.000 2.545 94 I HA 0.628 4.802 4.170 0.007 0.000 0.292 94 I C -0.768 175.654 176.117 0.509 0.000 1.040 94 I CA -1.216 60.318 61.300 0.391 0.000 1.068 94 I CB 2.235 40.413 38.000 0.296 0.000 1.251 94 I HN 0.273 nan 8.210 nan 0.000 0.424 95 V N 4.457 124.633 119.914 0.436 0.000 2.487 95 V HA 0.331 4.456 4.120 0.007 0.000 0.298 95 V C -0.291 175.980 176.094 0.295 0.000 1.028 95 V CA -0.740 61.818 62.300 0.430 0.000 0.860 95 V CB 1.882 33.947 31.823 0.403 0.000 0.991 95 V HN 0.668 nan 8.190 nan 0.000 0.427 96 N N 3.396 122.238 118.700 0.236 0.000 2.462 96 N HA 0.218 4.962 4.740 0.007 0.000 0.242 96 N C -0.929 174.686 175.510 0.176 0.000 1.010 96 N CA -0.333 52.821 53.050 0.174 0.000 0.939 96 N CB 0.838 39.394 38.487 0.115 0.000 1.127 96 N HN 0.552 nan 8.380 nan 0.000 0.509 97 D N 3.166 123.686 120.400 0.200 0.000 2.499 97 D HA 0.168 4.813 4.640 0.007 0.000 0.225 97 D C -0.540 175.853 176.300 0.155 0.000 1.124 97 D CA -0.084 54.020 54.000 0.172 0.000 0.938 97 D CB 0.153 41.057 40.800 0.173 0.000 1.014 97 D HN 0.522 nan 8.370 nan 0.000 0.517 98 D N 0.930 121.401 120.400 0.119 0.000 2.800 98 D HA -0.164 4.481 4.640 0.007 0.000 0.232 98 D C 1.255 177.620 176.300 0.107 0.000 1.137 98 D CA 1.272 55.329 54.000 0.095 0.000 0.718 98 D CB -1.024 39.821 40.800 0.076 0.000 1.084 98 D HN 0.698 nan 8.370 nan 0.000 0.432 99 G N -1.221 107.647 108.800 0.113 0.000 2.213 99 G HA2 -0.352 3.612 3.960 0.007 0.000 0.236 99 G HA3 -0.352 3.612 3.960 0.007 0.000 0.236 99 G C -0.034 174.946 174.900 0.134 0.000 0.991 99 G CA 0.004 45.164 45.100 0.100 0.000 0.629 99 G HN 0.540 nan 8.290 nan 0.000 0.517 100 Y N 1.946 122.276 120.300 0.049 0.000 2.341 100 Y HA 0.681 5.235 4.550 0.007 0.000 0.340 100 Y C 0.314 176.254 175.900 0.067 0.000 0.997 100 Y CA -0.995 57.135 58.100 0.050 0.000 1.149 100 Y CB 0.590 39.077 38.460 0.045 0.000 1.171 100 Y HN 0.153 nan 8.280 nan 0.000 0.494 101 L N 7.680 128.836 121.223 -0.112 0.000 2.282 101 L HA 0.579 4.924 4.340 0.007 0.000 0.288 101 L C -0.399 176.460 176.870 -0.019 0.000 1.033 101 L CA -0.684 54.158 54.840 0.004 0.000 0.807 101 L CB 1.223 43.285 42.059 0.005 0.000 1.209 101 L HN 0.569 nan 8.230 nan 0.000 0.423 102 R N 2.023 122.591 120.500 0.112 0.000 2.387 102 R HA 0.580 4.924 4.340 0.007 0.000 0.314 102 R C 0.002 176.270 176.300 -0.054 0.000 0.958 102 R CA -0.593 55.519 56.100 0.019 0.000 0.846 102 R CB 1.982 32.339 30.300 0.094 0.000 1.147 102 R HN 0.755 nan 8.270 nan 0.000 0.447 103 G N 2.321 110.997 108.800 -0.207 0.000 2.356 103 G HA2 0.527 4.492 3.960 0.007 0.000 0.322 103 G HA3 0.527 4.492 3.960 0.007 0.000 0.322 103 G C -1.242 173.438 174.900 -0.366 0.000 1.125 103 G CA -0.252 44.776 45.100 -0.121 0.000 0.885 103 G HN 0.427 nan 8.290 nan 0.000 0.467 104 Y N 0.341 120.675 120.300 0.057 0.000 2.576 104 Y HA 0.456 5.010 4.550 0.007 0.000 0.346 104 Y C 0.021 175.940 175.900 0.032 0.000 1.018 104 Y CA -1.269 56.849 58.100 0.030 0.000 1.050 104 Y CB 2.622 41.074 38.460 -0.013 0.000 1.280 104 Y HN 0.454 nan 8.280 nan 0.000 0.474 105 N N 0.910 119.726 118.700 0.194 0.000 2.696 105 N HA 0.076 4.821 4.740 0.007 0.000 0.246 105 N C 0.439 176.011 175.510 0.103 0.000 1.057 105 N CA -0.052 53.073 53.050 0.126 0.000 0.867 105 N CB 1.086 39.630 38.487 0.095 0.000 1.141 105 N HN 0.877 nan 8.380 nan 0.000 0.517 106 T N -1.001 113.596 114.554 0.073 0.000 3.051 106 T HA -0.050 4.304 4.350 0.007 0.000 0.269 106 T C 0.946 175.679 174.700 0.055 0.000 1.127 106 T CA 0.798 62.918 62.100 0.032 0.000 1.107 106 T CB 0.153 68.993 68.868 -0.047 0.000 0.898 106 T HN 0.173 nan 8.240 nan 0.000 0.517 107 D N 1.700 122.139 120.400 0.066 0.000 2.144 107 D HA 0.010 4.655 4.640 0.007 0.000 0.199 107 D C 2.269 178.621 176.300 0.087 0.000 0.984 107 D CA 1.343 55.387 54.000 0.073 0.000 0.834 107 D CB -0.736 40.096 40.800 0.053 0.000 0.955 107 D HN 0.586 nan 8.370 nan 0.000 0.465 108 G N 0.708 109.554 108.800 0.077 0.000 2.505 108 G HA2 -0.267 3.697 3.960 0.007 0.000 0.214 108 G HA3 -0.267 3.697 3.960 0.007 0.000 0.214 108 G C 1.707 176.665 174.900 0.098 0.000 1.237 108 G CA 2.362 47.514 45.100 0.088 0.000 0.802 108 G HN 0.372 nan 8.290 nan 0.000 0.549 109 T N -0.365 114.233 114.554 0.074 0.000 2.685 109 T HA -0.075 4.279 4.350 0.007 0.000 0.268 109 T C 2.403 177.130 174.700 0.046 0.000 1.034 109 T CA 2.077 64.205 62.100 0.047 0.000 1.149 109 T CB -1.050 67.838 68.868 0.033 0.000 0.860 109 T HN 0.371 nan 8.240 nan 0.000 0.449 110 G N 0.756 109.610 108.800 0.090 0.000 2.480 110 G HA2 -0.308 3.657 3.960 0.007 0.000 0.216 110 G HA3 -0.308 3.657 3.960 0.007 0.000 0.216 110 G C 1.398 176.381 174.900 0.138 0.000 1.200 110 G CA 1.204 46.392 45.100 0.147 0.000 0.782 110 G HN 0.703 nan 8.290 nan 0.000 0.554 111 H N 0.421 119.524 119.070 0.055 0.000 2.319 111 H HA -0.050 4.511 4.556 0.007 0.000 0.299 111 H C 2.550 177.872 175.328 -0.009 0.000 1.092 111 H CA 1.600 57.669 56.048 0.035 0.000 1.302 111 H CB -0.050 29.726 29.762 0.024 0.000 1.373 111 H HN 0.228 nan 8.280 nan 0.000 0.497 112 I N 0.298 120.878 120.570 0.016 0.000 2.286 112 I HA -0.182 3.993 4.170 0.007 0.000 0.248 112 I C 2.487 178.514 176.117 -0.150 0.000 1.115 112 I CA 1.164 62.437 61.300 -0.045 0.000 1.392 112 I CB -0.969 37.038 38.000 0.013 0.000 1.065 112 I HN 0.246 nan 8.210 nan 0.000 0.418 113 R N 1.851 122.221 120.500 -0.216 0.000 2.090 113 R HA -0.002 4.343 4.340 0.007 0.000 0.228 113 R C 2.248 178.164 176.300 -0.639 0.000 1.110 113 R CA 1.647 57.479 56.100 -0.446 0.000 0.973 113 R CB -0.614 29.355 30.300 -0.551 0.000 0.869 113 R HN 0.266 nan 8.270 nan 0.000 0.440 114 A N 0.591 123.137 122.820 -0.456 0.000 1.933 114 A HA -0.085 4.239 4.320 0.007 0.000 0.218 114 A C 2.226 179.690 177.584 -0.200 0.000 1.175 114 A CA 1.601 53.486 52.037 -0.253 0.000 0.628 114 A CB -0.560 18.451 19.000 0.018 0.000 0.814 114 A HN 0.370 nan 8.150 nan 0.000 0.444 115 I N -0.503 119.925 120.570 -0.236 0.000 2.163 115 I HA -0.265 3.910 4.170 0.007 0.000 0.240 115 I C 2.389 178.475 176.117 -0.053 0.000 1.081 115 I CA 1.657 62.863 61.300 -0.157 0.000 1.353 115 I CB -0.403 37.497 38.000 -0.167 0.000 1.054 115 I HN 0.278 nan 8.210 nan 0.000 0.407 116 K N 0.455 120.803 120.400 -0.087 0.000 2.152 116 K HA -0.249 4.075 4.320 0.007 0.000 0.206 116 K C 1.992 178.545 176.600 -0.079 0.000 1.048 116 K CA 1.476 57.727 56.287 -0.060 0.000 0.933 116 K CB -0.193 32.244 32.500 -0.105 0.000 0.721 116 K HN 0.140 nan 8.250 nan 0.000 0.447 117 E N 0.816 120.923 120.200 -0.156 0.000 2.204 117 E HA -0.117 4.238 4.350 0.007 0.000 0.194 117 E C 1.770 178.379 176.600 0.014 0.000 0.989 117 E CA 1.304 57.643 56.400 -0.101 0.000 0.824 117 E CB 0.034 29.628 29.700 -0.176 0.000 0.756 117 E HN 0.316 nan 8.360 nan 0.000 0.477 118 S N -2.033 113.686 115.700 0.033 0.000 2.489 118 S HA 0.141 4.616 4.470 0.007 0.000 0.228 118 S C 1.611 176.261 174.600 0.083 0.000 0.995 118 S CA 0.614 58.856 58.200 0.070 0.000 0.934 118 S CB 0.409 63.651 63.200 0.068 0.000 0.771 118 S HN 0.372 nan 8.310 nan 0.000 0.522 119 G N -0.068 108.780 108.800 0.080 0.000 2.205 119 G HA2 -0.128 3.837 3.960 0.007 0.000 0.180 119 G HA3 -0.128 3.837 3.960 0.007 0.000 0.180 119 G C -0.255 174.686 174.900 0.067 0.000 1.004 119 G CA -0.313 44.822 45.100 0.059 0.000 0.670 119 G HN 0.490 nan 8.290 nan 0.000 0.496 120 F N 1.821 121.755 119.950 -0.027 0.000 2.404 120 F HA 0.634 5.165 4.527 0.007 0.000 0.339 120 F C -0.088 175.693 175.800 -0.032 0.000 1.105 120 F CA -0.754 57.232 58.000 -0.024 0.000 1.087 120 F CB 1.579 40.565 39.000 -0.024 0.000 1.143 120 F HN 0.018 nan 8.300 nan 0.000 0.491 121 D N 5.108 125.354 120.400 -0.256 0.000 2.303 121 D HA 0.283 4.928 4.640 0.007 0.000 0.236 121 D C 0.609 176.930 176.300 0.036 0.000 1.068 121 D CA -0.202 53.745 54.000 -0.088 0.000 0.830 121 D CB 0.925 41.630 40.800 -0.157 0.000 1.109 121 D HN 0.531 nan 8.370 nan 0.000 0.496 122 I N 1.787 122.446 120.570 0.148 0.000 3.059 122 I HA -0.018 4.156 4.170 0.007 0.000 0.270 122 I C 0.983 177.161 176.117 0.102 0.000 1.238 122 I CA 0.108 61.521 61.300 0.188 0.000 1.478 122 I CB -0.159 37.921 38.000 0.133 0.000 1.097 122 I HN 0.210 nan 8.210 nan 0.000 0.455 123 K N 1.914 122.341 120.400 0.045 0.000 2.447 123 K HA 0.157 4.482 4.320 0.007 0.000 0.281 123 K C 0.979 177.590 176.600 0.019 0.000 1.031 123 K CA 0.813 57.114 56.287 0.023 0.000 1.019 123 K CB 0.081 32.582 32.500 0.001 0.000 0.918 123 K HN 0.316 nan 8.250 nan 0.000 0.476 124 G N 2.966 111.782 108.800 0.027 0.000 2.168 124 G HA2 -0.262 3.702 3.960 0.007 0.000 0.263 124 G HA3 -0.262 3.702 3.960 0.007 0.000 0.263 124 G C -0.044 174.882 174.900 0.043 0.000 0.977 124 G CA 0.577 45.691 45.100 0.024 0.000 0.659 124 G HN 0.548 nan 8.290 nan 0.000 0.533 125 K N 0.104 120.550 120.400 0.078 0.000 2.179 125 K HA 0.743 5.067 4.320 0.007 0.000 0.238 125 K C 0.641 177.304 176.600 0.104 0.000 1.033 125 K CA -0.107 56.251 56.287 0.117 0.000 0.926 125 K CB 0.472 33.108 32.500 0.228 0.000 1.151 125 K HN 0.148 nan 8.250 nan 0.000 0.492 129 L N 6.465 127.792 121.223 0.174 0.000 2.255 129 L HA 0.624 4.968 4.340 0.007 0.000 0.289 129 L C -0.428 176.530 176.870 0.148 0.000 1.046 129 L CA 0.175 55.090 54.840 0.124 0.000 0.816 129 L CB 1.023 43.146 42.059 0.105 0.000 1.197 129 L HN 0.563 nan 8.230 nan 0.000 0.427 130 L N 6.497 127.770 121.223 0.084 0.000 2.278 130 L HA 0.745 5.090 4.340 0.007 0.000 0.287 130 L C 0.786 177.646 176.870 -0.016 0.000 1.072 130 L CA -0.059 54.818 54.840 0.061 0.000 0.819 130 L CB 0.285 42.351 42.059 0.012 0.000 1.176 130 L HN 0.875 nan 8.230 nan 0.000 0.435 131 G N 2.709 111.502 108.800 -0.012 0.000 2.479 131 G HA2 0.206 4.171 3.960 0.007 0.000 0.686 131 G HA3 0.206 4.171 3.960 0.007 0.000 0.686 131 G C -0.491 174.351 174.900 -0.098 0.000 1.295 131 G CA -0.232 44.813 45.100 -0.091 0.000 0.922 131 G HN 0.839 nan 8.290 nan 0.000 0.582 132 A N -0.518 122.220 122.820 -0.135 0.000 2.538 132 A HA 0.788 5.112 4.320 0.007 0.000 0.276 132 A C 1.111 178.684 177.584 -0.018 0.000 0.908 132 A CA 1.125 53.106 52.037 -0.092 0.000 1.042 132 A CB -0.112 18.898 19.000 0.018 0.000 1.218 132 A HN 2.263 nan 8.150 nan 0.000 0.517 133 G N -0.584 108.119 108.800 -0.163 0.000 2.582 133 G HA2 0.423 4.388 3.960 0.007 0.000 0.232 133 G HA3 0.423 4.388 3.960 0.007 0.000 0.232 133 G C 1.172 176.045 174.900 -0.045 0.000 1.458 133 G CA 0.325 45.399 45.100 -0.043 0.000 1.062 133 G HN 0.601 nan 8.290 nan 0.000 0.566 134 G N -0.146 108.646 108.800 -0.013 0.000 2.418 134 G HA2 0.067 4.032 3.960 0.007 0.000 0.217 134 G HA3 0.067 4.032 3.960 0.007 0.000 0.217 134 G C 1.964 176.819 174.900 -0.076 0.000 1.158 134 G CA 1.904 46.988 45.100 -0.027 0.000 0.771 134 G HN 0.864 nan 8.290 nan 0.000 0.545 135 A N 0.694 123.454 122.820 -0.100 0.000 1.873 135 A HA 0.037 4.361 4.320 0.007 0.000 0.215 135 A C 2.722 180.200 177.584 -0.177 0.000 1.186 135 A CA 2.275 54.237 52.037 -0.125 0.000 0.616 135 A CB -0.686 18.232 19.000 -0.138 0.000 0.823 135 A HN 0.307 nan 8.150 nan 0.000 0.442 136 S N -0.252 115.325 115.700 -0.206 0.000 2.355 136 S HA -0.148 4.327 4.470 0.007 0.000 0.222 136 S C 2.244 176.645 174.600 -0.332 0.000 1.031 136 S CA 1.987 60.047 58.200 -0.233 0.000 0.993 136 S CB -0.679 62.392 63.200 -0.215 0.000 0.859 136 S HN 0.889 nan 8.310 nan 0.000 0.453 137 T N 0.914 115.188 114.554 -0.467 0.000 2.867 137 T HA 0.093 4.447 4.350 0.007 0.000 0.268 137 T C 1.875 176.398 174.700 -0.294 0.000 1.057 137 T CA 1.038 62.638 62.100 -0.833 0.000 1.136 137 T CB -0.474 67.946 68.868 -0.747 0.000 0.874 137 T HN 0.324 nan 8.240 nan 0.000 0.466 138 A N 2.037 124.772 122.820 -0.142 0.000 1.845 138 A HA 0.107 4.432 4.320 0.007 0.000 0.215 138 A C 2.399 179.995 177.584 0.020 0.000 1.195 138 A CA 1.432 53.457 52.037 -0.019 0.000 0.616 138 A CB -0.904 18.091 19.000 -0.008 0.000 0.832 138 A HN 0.551 nan 8.150 nan 0.000 0.443 139 I N -0.210 120.344 120.570 -0.027 0.000 2.118 139 I HA -0.270 3.905 4.170 0.007 0.000 0.241 139 I C 2.752 178.922 176.117 0.089 0.000 1.070 139 I CA 1.414 62.721 61.300 0.012 0.000 1.327 139 I CB -0.905 37.024 38.000 -0.118 0.000 1.034 139 I HN 0.419 nan 8.210 nan 0.000 0.405 140 G N 0.364 109.228 108.800 0.106 0.000 2.440 140 G HA2 -0.244 3.721 3.960 0.007 0.000 0.218 140 G HA3 -0.244 3.721 3.960 0.007 0.000 0.218 140 G C 1.854 176.962 174.900 0.346 0.000 1.154 140 G CA 0.948 46.217 45.100 0.282 0.000 0.767 140 G HN 0.518 nan 8.290 nan 0.000 0.552 141 A N 0.207 123.264 122.820 0.395 0.000 1.845 141 A HA -0.130 4.194 4.320 0.007 0.000 0.215 141 A C 2.344 180.016 177.584 0.146 0.000 1.195 141 A CA 2.364 54.565 52.037 0.273 0.000 0.616 141 A CB -0.619 18.547 19.000 0.276 0.000 0.832 141 A HN 0.391 nan 8.150 nan 0.000 0.443 142 Q N -0.236 119.640 119.800 0.127 0.000 2.050 142 Q HA -0.041 4.304 4.340 0.007 0.000 0.202 142 Q C 1.997 178.047 176.000 0.084 0.000 0.980 142 Q CA 2.198 58.057 55.803 0.093 0.000 0.840 142 Q CB -1.081 27.710 28.738 0.088 0.000 0.898 142 Q HN 0.531 nan 8.270 nan 0.000 0.424 143 G N -0.144 108.715 108.800 0.100 0.000 2.440 143 G HA2 -0.237 3.728 3.960 0.007 0.000 0.218 143 G HA3 -0.237 3.728 3.960 0.007 0.000 0.218 143 G C 1.452 176.397 174.900 0.075 0.000 1.154 143 G CA 1.163 46.318 45.100 0.091 0.000 0.767 143 G HN 0.530 nan 8.290 nan 0.000 0.552 144 A N 0.885 123.751 122.820 0.075 0.000 1.858 144 A HA 0.052 4.377 4.320 0.007 0.000 0.216 144 A C 2.399 180.001 177.584 0.032 0.000 1.190 144 A CA 1.318 53.381 52.037 0.044 0.000 0.617 144 A CB -0.452 18.560 19.000 0.021 0.000 0.827 144 A HN 0.346 nan 8.150 nan 0.000 0.443 145 I N -0.052 120.539 120.570 0.036 0.000 2.248 145 I HA -0.257 3.917 4.170 0.007 0.000 0.248 145 I C 1.508 177.641 176.117 0.026 0.000 1.107 145 I CA 1.480 62.797 61.300 0.028 0.000 1.373 145 I CB -0.314 37.707 38.000 0.035 0.000 1.055 145 I HN 0.420 nan 8.210 nan 0.000 0.418 146 E N 0.455 120.675 120.200 0.033 0.000 2.320 146 E HA 0.147 4.502 4.350 0.007 0.000 0.189 146 E C 1.095 177.711 176.600 0.027 0.000 1.100 146 E CA 0.450 56.866 56.400 0.027 0.000 1.009 146 E CB 0.178 29.894 29.700 0.027 0.000 1.145 146 E HN 0.597 nan 8.360 nan 0.000 0.454 147 G N 1.172 109.987 108.800 0.026 0.000 2.176 147 G HA2 -0.244 3.721 3.960 0.007 0.000 0.232 147 G HA3 -0.244 3.721 3.960 0.007 0.000 0.232 147 G C 0.085 175.005 174.900 0.033 0.000 0.986 147 G CA -0.452 44.662 45.100 0.024 0.000 0.643 147 G HN 0.237 nan 8.290 nan 0.000 0.522 148 L N 1.305 122.554 121.223 0.045 0.000 2.559 148 L HA 0.330 4.675 4.340 0.007 0.000 0.274 148 L C 1.794 178.689 176.870 0.043 0.000 1.205 148 L CA 1.338 56.212 54.840 0.057 0.000 0.907 148 L CB 0.798 42.898 42.059 0.068 0.000 1.153 148 L HN 0.317 nan 8.230 nan 0.000 0.490 149 K N 2.967 123.394 120.400 0.045 0.000 2.076 149 K HA -0.011 4.314 4.320 0.007 0.000 0.204 149 K C 0.081 176.701 176.600 0.033 0.000 1.051 149 K CA 0.918 57.224 56.287 0.033 0.000 0.949 149 K CB 0.349 32.868 32.500 0.031 0.000 0.726 149 K HN 0.734 nan 8.250 nan 0.000 0.443 150 E N 0.038 120.267 120.200 0.048 0.000 2.321 150 E HA 0.331 4.686 4.350 0.007 0.000 0.278 150 E C -1.670 174.970 176.600 0.067 0.000 0.902 150 E CA -0.484 55.946 56.400 0.049 0.000 0.758 150 E CB 1.701 31.429 29.700 0.047 0.000 1.213 150 E HN 0.114 nan 8.360 nan 0.000 0.426 151 I N 4.043 124.653 120.570 0.066 0.000 2.382 151 I HA 0.314 4.489 4.170 0.007 0.000 0.285 151 I C -0.648 175.526 176.117 0.095 0.000 1.007 151 I CA -0.631 60.725 61.300 0.092 0.000 1.142 151 I CB 1.485 39.550 38.000 0.110 0.000 1.289 151 I HN 0.237 nan 8.210 nan 0.000 0.453 152 K N 7.259 127.738 120.400 0.132 0.000 2.347 152 K HA 0.447 4.772 4.320 0.007 0.000 0.262 152 K C -0.997 175.749 176.600 0.244 0.000 1.052 152 K CA -0.719 55.664 56.287 0.159 0.000 0.946 152 K CB 1.225 33.861 32.500 0.228 0.000 1.220 152 K HN 0.386 nan 8.250 nan 0.000 0.450 153 L N 0.675 121.980 121.223 0.137 0.000 2.307 153 L HA 0.652 4.997 4.340 0.007 0.000 0.284 153 L C -1.108 175.822 176.870 0.101 0.000 1.023 153 L CA -0.257 54.695 54.840 0.186 0.000 0.810 153 L CB 0.410 42.539 42.059 0.116 0.000 1.231 153 L HN 0.213 nan 8.230 nan 0.000 0.423 154 F N 2.627 122.626 119.950 0.082 0.000 2.469 154 F HA 0.652 5.181 4.527 0.003 0.000 0.332 154 F C 0.217 176.043 175.800 0.043 0.000 1.103 154 F CA -0.274 57.779 58.000 0.088 0.000 0.979 154 F CB 1.903 40.977 39.000 0.123 0.000 1.137 154 F HN 0.751 nan 8.300 nan 0.000 0.463 155 N N 1.174 120.007 118.700 0.221 0.000 2.308 155 N HA 0.384 5.129 4.740 0.007 0.000 0.283 155 N C -1.056 174.613 175.510 0.266 0.000 1.105 155 N CA -1.001 52.162 53.050 0.189 0.000 0.840 155 N CB 1.865 40.442 38.487 0.149 0.000 1.633 155 N HN 0.619 nan 8.380 nan 0.000 0.476 156 R N 1.484 122.081 120.500 0.162 0.000 2.774 156 R HA 0.339 4.684 4.340 0.007 0.000 0.269 156 R C -0.402 175.986 176.300 0.146 0.000 1.068 156 R CA -0.326 55.842 56.100 0.112 0.000 1.180 156 R CB 0.436 30.762 30.300 0.043 0.000 1.077 156 R HN 0.338 nan 8.270 nan 0.000 0.513 157 R N 2.272 122.775 120.500 0.005 0.000 3.688 157 R HA 0.034 4.378 4.340 0.007 0.000 0.194 157 R C -0.677 175.627 176.300 0.005 0.000 1.677 157 R CA 0.092 56.129 56.100 -0.105 0.000 1.351 157 R CB -0.819 29.350 30.300 -0.219 0.000 1.338 157 R HN 0.788 nan 8.270 nan 0.000 0.731 158 D N -1.675 118.798 120.400 0.121 0.000 2.720 158 D HA 0.001 4.646 4.640 0.007 0.000 0.232 158 D C 0.699 177.100 176.300 0.168 0.000 1.173 158 D CA -0.647 53.436 54.000 0.138 0.000 1.082 158 D CB 0.198 41.104 40.800 0.177 0.000 1.235 158 D HN 0.078 nan 8.370 nan 0.000 0.636 159 E N -1.399 118.900 120.200 0.165 0.000 2.347 159 E HA -0.030 4.324 4.350 0.007 0.000 0.196 159 E C 0.898 177.452 176.600 -0.077 0.000 1.008 159 E CA 0.434 56.834 56.400 -0.001 0.000 0.852 159 E CB -0.120 29.493 29.700 -0.144 0.000 0.783 159 E HN 0.351 nan 8.360 nan 0.000 0.505 160 F N -0.932 119.059 119.950 0.068 0.000 2.727 160 F HA 0.125 4.656 4.527 0.007 0.000 0.302 160 F C 1.397 177.240 175.800 0.072 0.000 1.097 160 F CA -0.172 57.856 58.000 0.045 0.000 1.330 160 F CB -0.097 38.908 39.000 0.008 0.000 1.084 160 F HN 0.051 nan 8.300 nan 0.000 0.578 161 F N 1.585 121.621 119.950 0.144 0.000 2.075 161 F HA -0.212 4.320 4.527 0.008 0.000 0.297 161 F C 2.039 177.877 175.800 0.063 0.000 1.113 161 F CA 1.872 59.925 58.000 0.088 0.000 1.218 161 F CB -0.329 38.704 39.000 0.055 0.000 0.984 161 F HN -0.148 nan 8.300 nan 0.000 0.472 162 D N 0.397 120.949 120.400 0.254 0.000 2.149 162 D HA -0.165 4.479 4.640 0.007 0.000 0.198 162 D C 2.405 178.723 176.300 0.029 0.000 0.990 162 D CA 2.114 56.193 54.000 0.132 0.000 0.839 162 D CB -0.440 40.428 40.800 0.113 0.000 0.948 162 D HN 0.376 nan 8.370 nan 0.000 0.460 163 K N 0.804 121.220 120.400 0.027 0.000 2.097 163 K HA 0.042 4.367 4.320 0.007 0.000 0.206 163 K C 2.186 178.819 176.600 0.055 0.000 1.049 163 K CA 1.623 57.927 56.287 0.027 0.000 0.933 163 K CB -1.096 31.408 32.500 0.006 0.000 0.717 163 K HN 0.236 nan 8.250 nan 0.000 0.442 164 A N 0.977 123.798 122.820 0.001 0.000 1.877 164 A HA 0.006 4.331 4.320 0.007 0.000 0.216 164 A C 2.502 180.068 177.584 -0.030 0.000 1.186 164 A CA 1.548 53.575 52.037 -0.018 0.000 0.620 164 A CB -0.400 18.491 19.000 -0.181 0.000 0.822 164 A HN 0.452 nan 8.150 nan 0.000 0.443 165 L N -0.715 120.410 121.223 -0.164 0.000 1.970 165 L HA -0.251 4.093 4.340 0.007 0.000 0.212 165 L C 3.158 180.009 176.870 -0.031 0.000 1.071 165 L CA 1.413 56.180 54.840 -0.122 0.000 0.751 165 L CB -0.724 41.273 42.059 -0.102 0.000 0.889 165 L HN 0.436 nan 8.230 nan 0.000 0.432 166 A N -0.204 122.619 122.820 0.005 0.000 1.908 166 A HA -0.296 4.028 4.320 0.007 0.000 0.218 166 A C 2.196 179.803 177.584 0.038 0.000 1.181 166 A CA 1.939 53.987 52.037 0.019 0.000 0.627 166 A CB -0.983 18.037 19.000 0.033 0.000 0.818 166 A HN 0.446 nan 8.150 nan 0.000 0.445 167 F N 1.217 121.143 119.950 -0.041 0.000 2.065 167 F HA -0.148 4.383 4.527 0.007 0.000 0.298 167 F C 2.509 178.289 175.800 -0.033 0.000 1.112 167 F CA 1.440 59.422 58.000 -0.029 0.000 1.212 167 F CB -0.764 38.222 39.000 -0.023 0.000 0.975 167 F HN 0.261 nan 8.300 nan 0.000 0.476 168 A N 0.165 122.870 122.820 -0.191 0.000 1.927 168 A HA -0.345 3.979 4.320 0.007 0.000 0.220 168 A C 2.324 179.749 177.584 -0.264 0.000 1.185 168 A CA 2.150 54.025 52.037 -0.270 0.000 0.639 168 A CB -1.298 17.648 19.000 -0.090 0.000 0.820 168 A HN 0.693 nan 8.150 nan 0.000 0.451 169 Q N -0.700 119.000 119.800 -0.167 0.000 2.050 169 Q HA -0.223 4.121 4.340 0.007 0.000 0.202 169 Q C 2.372 178.282 176.000 -0.151 0.000 0.980 169 Q CA 1.704 57.432 55.803 -0.125 0.000 0.840 169 Q CB -0.144 28.550 28.738 -0.073 0.000 0.898 169 Q HN 0.691 nan 8.270 nan 0.000 0.424 170 R N -0.533 119.858 120.500 -0.180 0.000 2.083 170 R HA -0.150 4.194 4.340 0.007 0.000 0.237 170 R C 2.380 178.556 176.300 -0.207 0.000 1.137 170 R CA 1.709 57.712 56.100 -0.163 0.000 0.951 170 R CB -0.356 29.865 30.300 -0.132 0.000 0.851 170 R HN 0.179 nan 8.270 nan 0.000 0.434 171 V N 1.701 121.398 119.914 -0.362 0.000 2.295 171 V HA -0.256 3.868 4.120 0.007 0.000 0.246 171 V C 1.842 177.823 176.094 -0.188 0.000 1.049 171 V CA 1.759 63.868 62.300 -0.318 0.000 1.024 171 V CB -0.553 30.963 31.823 -0.513 0.000 0.648 171 V HN 0.361 nan 8.190 nan 0.000 0.447 172 N N -0.004 118.587 118.700 -0.181 0.000 2.205 172 N HA -0.208 4.536 4.740 0.007 0.000 0.186 172 N C 1.910 177.371 175.510 -0.082 0.000 1.015 172 N CA 1.626 54.609 53.050 -0.111 0.000 0.862 172 N CB -0.177 38.252 38.487 -0.097 0.000 0.986 172 N HN 0.669 nan 8.380 nan 0.000 0.429 173 E N -0.031 120.118 120.200 -0.086 0.000 2.299 173 E HA 0.062 4.417 4.350 0.007 0.000 0.193 173 E C 0.638 177.206 176.600 -0.053 0.000 0.998 173 E CA 0.501 56.864 56.400 -0.061 0.000 0.851 173 E CB 0.269 29.934 29.700 -0.058 0.000 0.795 173 E HN 0.257 nan 8.360 nan 0.000 0.492 174 N N 0.125 118.787 118.700 -0.063 0.000 2.184 174 N HA 0.025 4.770 4.740 0.007 0.000 0.206 174 N C -0.082 175.404 175.510 -0.039 0.000 1.151 174 N CA 0.598 53.620 53.050 -0.046 0.000 0.878 174 N CB 1.446 39.906 38.487 -0.045 0.000 1.014 174 N HN 0.161 nan 8.380 nan 0.000 0.512 175 T N -2.804 111.723 114.554 -0.046 0.000 2.742 175 T HA 0.358 4.713 4.350 0.007 0.000 0.282 175 T C -0.251 174.432 174.700 -0.029 0.000 1.025 175 T CA -0.551 61.529 62.100 -0.033 0.000 1.020 175 T CB 1.946 70.793 68.868 -0.034 0.000 1.317 175 T HN -0.302 nan 8.240 nan 0.000 0.538 176 D N -0.269 120.120 120.400 -0.018 0.000 2.349 176 D HA 0.180 4.825 4.640 0.007 0.000 0.214 176 D C 0.633 176.925 176.300 -0.012 0.000 1.063 176 D CA -0.137 53.854 54.000 -0.014 0.000 0.847 176 D CB -0.241 40.555 40.800 -0.007 0.000 0.933 176 D HN 0.564 nan 8.370 nan 0.000 0.513 177 C N 1.396 120.687 119.300 -0.016 0.000 2.662 177 C HA 0.193 4.657 4.460 0.007 0.000 0.420 177 C C 0.483 175.461 174.990 -0.020 0.000 1.314 177 C CA -0.327 58.685 59.018 -0.011 0.000 1.963 177 C CB -0.029 27.703 27.740 -0.013 0.000 2.686 177 C HN -0.039 nan 8.230 nan 0.000 0.609 178 V N 7.184 127.094 119.914 -0.007 0.000 2.370 178 V HA 0.437 4.562 4.120 0.007 0.000 0.279 178 V C -0.011 176.079 176.094 -0.007 0.000 1.029 178 V CA -0.207 62.087 62.300 -0.011 0.000 0.870 178 V CB 1.249 33.072 31.823 -0.000 0.000 0.984 178 V HN 0.711 nan 8.190 nan 0.000 0.451 179 V N 4.610 124.507 119.914 -0.027 0.000 2.487 179 V HA 0.628 4.752 4.120 0.007 0.000 0.298 179 V C 0.186 176.263 176.094 -0.028 0.000 1.028 179 V CA -0.421 61.868 62.300 -0.019 0.000 0.860 179 V CB 2.304 34.093 31.823 -0.055 0.000 0.991 179 V HN 0.998 nan 8.190 nan 0.000 0.427 180 T N 1.580 116.123 114.554 -0.018 0.000 2.912 180 T HA 0.777 5.131 4.350 0.007 0.000 0.288 180 T C -0.747 173.899 174.700 -0.090 0.000 1.030 180 T CA -0.831 61.238 62.100 -0.053 0.000 1.020 180 T CB 2.005 70.841 68.868 -0.054 0.000 1.056 180 T HN 0.254 nan 8.240 nan 0.000 0.480 181 V N 2.600 122.433 119.914 -0.135 0.000 2.326 181 V HA 0.470 4.594 4.120 0.007 0.000 0.281 181 V C -0.066 175.900 176.094 -0.214 0.000 1.015 181 V CA -0.517 61.657 62.300 -0.209 0.000 0.823 181 V CB 1.107 32.756 31.823 -0.290 0.000 1.009 181 V HN 1.156 nan 8.190 nan 0.000 0.436 182 T N 3.128 117.477 114.554 -0.342 0.000 2.855 182 T HA 0.282 4.637 4.350 0.007 0.000 0.281 182 T C -0.376 174.281 174.700 -0.072 0.000 1.007 182 T CA -0.430 61.463 62.100 -0.345 0.000 1.009 182 T CB 1.654 69.915 68.868 -1.012 0.000 0.983 182 T HN 0.657 nan 8.240 nan 0.000 0.455 183 D N 1.985 122.467 120.400 0.137 0.000 2.417 183 D HA -0.021 4.624 4.640 0.007 0.000 0.250 183 D C 1.022 177.451 176.300 0.216 0.000 1.166 183 D CA -0.482 53.652 54.000 0.224 0.000 0.881 183 D CB 0.898 41.748 40.800 0.083 0.000 1.164 183 D HN 0.269 nan 8.370 nan 0.000 0.467 184 L N 5.096 126.467 121.223 0.247 0.000 2.261 184 L HA -0.131 4.214 4.340 0.007 0.000 0.216 184 L C 2.067 179.003 176.870 0.110 0.000 1.114 184 L CA 1.819 56.800 54.840 0.234 0.000 0.777 184 L CB -0.880 41.230 42.059 0.086 0.000 0.910 184 L HN 0.574 nan 8.230 nan 0.000 0.440 185 A N -1.796 121.075 122.820 0.084 0.000 2.167 185 A HA -0.101 4.223 4.320 0.007 0.000 0.214 185 A C 1.263 178.894 177.584 0.079 0.000 1.151 185 A CA 0.555 52.618 52.037 0.042 0.000 0.735 185 A CB -0.563 18.444 19.000 0.013 0.000 0.802 185 A HN 0.420 nan 8.150 nan 0.000 0.467 186 D N 0.637 121.125 120.400 0.147 0.000 2.545 186 D HA 0.128 4.772 4.640 0.007 0.000 0.227 186 D C 0.948 177.389 176.300 0.234 0.000 1.150 186 D CA 0.040 54.143 54.000 0.172 0.000 1.046 186 D CB 0.066 40.979 40.800 0.189 0.000 1.098 186 D HN 0.511 nan 8.370 nan 0.000 0.502 187 Q N 0.990 120.883 119.800 0.156 0.000 2.173 187 Q HA -0.283 4.061 4.340 0.007 0.000 0.208 187 Q C 1.573 177.698 176.000 0.208 0.000 0.989 187 Q CA 1.536 57.438 55.803 0.166 0.000 0.872 187 Q CB 0.076 28.870 28.738 0.094 0.000 0.909 187 Q HN 0.389 nan 8.270 nan 0.000 0.420 188 Q N 0.645 120.543 119.800 0.163 0.000 1.967 188 Q HA -0.125 4.220 4.340 0.007 0.000 0.202 188 Q C 2.203 178.306 176.000 0.172 0.000 0.985 188 Q CA 1.818 57.702 55.803 0.134 0.000 0.839 188 Q CB -0.842 27.956 28.738 0.099 0.000 0.906 188 Q HN 0.449 nan 8.270 nan 0.000 0.423 189 A N 0.163 123.119 122.820 0.227 0.000 1.917 189 A HA -0.223 4.101 4.320 0.007 0.000 0.219 189 A C 2.034 179.881 177.584 0.439 0.000 1.182 189 A CA 1.638 53.853 52.037 0.297 0.000 0.633 189 A CB -0.977 18.199 19.000 0.294 0.000 0.819 189 A HN 0.409 nan 8.150 nan 0.000 0.448 190 F N 0.921 121.054 119.950 0.306 0.000 2.126 190 F HA -0.123 4.406 4.527 0.004 0.000 0.299 190 F C 2.504 178.234 175.800 -0.117 0.000 1.096 190 F CA 1.204 59.113 58.000 -0.151 0.000 1.255 190 F CB -0.538 38.282 39.000 -0.299 0.000 0.997 190 F HN 0.250 nan 8.300 nan 0.000 0.479 191 A N -0.311 122.468 122.820 -0.069 0.000 1.897 191 A HA -0.122 4.202 4.320 0.007 0.000 0.215 191 A C 2.133 179.655 177.584 -0.104 0.000 1.181 191 A CA 1.623 53.573 52.037 -0.146 0.000 0.620 191 A CB -0.704 18.290 19.000 -0.010 0.000 0.821 191 A HN 0.528 nan 8.150 nan 0.000 0.443 192 E N -0.217 119.980 120.200 -0.005 0.000 2.008 192 E HA -0.018 4.336 4.350 0.007 0.000 0.191 192 E C 2.364 178.981 176.600 0.028 0.000 0.986 192 E CA 0.799 57.212 56.400 0.022 0.000 0.807 192 E CB -0.347 29.389 29.700 0.060 0.000 0.766 192 E HN 0.526 nan 8.360 nan 0.000 0.450 193 A N 1.245 124.127 122.820 0.102 0.000 2.042 193 A HA -0.213 4.111 4.320 0.007 0.000 0.222 193 A C 2.161 179.773 177.584 0.047 0.000 1.167 193 A CA 1.244 53.368 52.037 0.144 0.000 0.649 193 A CB -0.687 18.524 19.000 0.352 0.000 0.809 193 A HN 0.149 nan 8.150 nan 0.000 0.457 194 L N -1.255 119.901 121.223 -0.113 0.000 1.973 194 L HA -0.145 4.199 4.340 0.007 0.000 0.208 194 L C 3.089 179.938 176.870 -0.036 0.000 1.073 194 L CA 1.008 55.732 54.840 -0.193 0.000 0.746 194 L CB -0.677 41.094 42.059 -0.479 0.000 0.891 194 L HN 0.438 nan 8.230 nan 0.000 0.433 195 A N -0.030 122.771 122.820 -0.033 0.000 1.942 195 A HA -0.324 4.000 4.320 0.007 0.000 0.227 195 A C 1.606 179.198 177.584 0.014 0.000 1.445 195 A CA 2.490 54.537 52.037 0.016 0.000 0.704 195 A CB -1.299 17.695 19.000 -0.009 0.000 0.841 195 A HN 0.559 nan 8.150 nan 0.000 0.495 196 S N -1.024 114.682 115.700 0.009 0.000 3.681 196 S HA 0.699 5.173 4.470 0.007 0.000 0.203 196 S C -0.260 174.373 174.600 0.055 0.000 1.408 196 S CA 0.040 58.241 58.200 0.002 0.000 0.942 196 S CB 0.005 63.206 63.200 0.003 0.000 1.437 196 S HN 1.443 nan 8.310 nan 0.000 0.482 197 A N 1.526 124.421 122.820 0.125 0.000 2.520 197 A HA 0.665 4.990 4.320 0.007 0.000 0.298 197 A C 0.007 177.734 177.584 0.238 0.000 1.051 197 A CA -0.786 51.338 52.037 0.145 0.000 0.690 197 A CB 1.138 20.191 19.000 0.088 0.000 1.281 197 A HN 0.426 nan 8.150 nan 0.000 0.402 198 D N 0.740 121.250 120.400 0.184 0.000 2.324 198 D HA 0.163 4.808 4.640 0.007 0.000 0.212 198 D C 0.240 176.605 176.300 0.108 0.000 0.984 198 D CA 1.193 55.339 54.000 0.244 0.000 0.885 198 D CB 0.505 41.500 40.800 0.326 0.000 0.996 198 D HN 0.549 nan 8.370 nan 0.000 0.505 199 I N 1.487 122.077 120.570 0.033 0.000 2.465 199 I HA 0.250 4.425 4.170 0.007 0.000 0.291 199 I C -1.101 174.987 176.117 -0.048 0.000 1.014 199 I CA -1.053 60.199 61.300 -0.081 0.000 1.093 199 I CB 2.718 40.654 38.000 -0.107 0.000 1.267 199 I HN -0.202 nan 8.210 nan 0.000 0.431 200 L N 5.960 127.135 121.223 -0.080 0.000 2.298 200 L HA 0.585 4.930 4.340 0.007 0.000 0.284 200 L C -0.648 176.208 176.870 -0.024 0.000 1.013 200 L CA 0.375 55.182 54.840 -0.055 0.000 0.824 200 L CB 1.485 43.489 42.059 -0.092 0.000 1.221 200 L HN 0.541 nan 8.230 nan 0.000 0.418 201 T N 4.031 118.591 114.554 0.010 0.000 2.847 201 T HA 0.317 4.672 4.350 0.007 0.000 0.291 201 T C -0.647 174.046 174.700 -0.011 0.000 0.998 201 T CA -0.452 61.658 62.100 0.017 0.000 0.967 201 T CB 0.776 69.671 68.868 0.046 0.000 0.954 201 T HN 0.604 nan 8.240 nan 0.000 0.441 202 N N 1.876 120.559 118.700 -0.029 0.000 2.419 202 N HA 0.478 5.222 4.740 0.007 0.000 0.264 202 N C 0.901 176.349 175.510 -0.102 0.000 1.031 202 N CA -0.340 52.676 53.050 -0.055 0.000 0.951 202 N CB 0.875 39.328 38.487 -0.057 0.000 1.101 202 N HN 0.721 nan 8.380 nan 0.000 0.488 203 G N 1.564 110.293 108.800 -0.120 0.000 3.377 203 G HA2 0.038 4.002 3.960 0.007 0.000 0.257 203 G HA3 0.038 4.002 3.960 0.007 0.000 0.257 203 G C 0.496 175.290 174.900 -0.176 0.000 1.038 203 G CA 0.201 45.204 45.100 -0.161 0.000 0.809 203 G HN 0.691 nan 8.290 nan 0.000 0.526 204 T N -2.160 112.297 114.554 -0.162 0.000 2.833 204 T HA 0.351 4.705 4.350 0.007 0.000 0.292 204 T C 1.103 175.694 174.700 -0.182 0.000 1.031 204 T CA -0.264 61.721 62.100 -0.191 0.000 0.937 204 T CB 1.468 70.241 68.868 -0.159 0.000 1.256 204 T HN -0.021 nan 8.240 nan 0.000 0.551 205 K N -0.384 119.907 120.400 -0.183 0.000 2.393 205 K HA 0.268 4.593 4.320 0.007 0.000 0.193 205 K C 0.068 176.584 176.600 -0.140 0.000 1.026 205 K CA -0.144 56.044 56.287 -0.165 0.000 1.064 205 K CB 0.226 32.631 32.500 -0.157 0.000 0.833 205 K HN 0.322 nan 8.250 nan 0.000 0.521 206 V N 1.933 121.770 119.914 -0.128 0.000 2.540 206 V HA 0.222 4.346 4.120 0.007 0.000 0.297 206 V C 0.791 176.821 176.094 -0.107 0.000 1.024 206 V CA 0.677 62.911 62.300 -0.109 0.000 1.105 206 V CB 0.149 31.911 31.823 -0.103 0.000 0.938 206 V HN 0.659 nan 8.190 nan 0.000 0.482 210 P HA 0.220 nan 4.420 nan 0.000 0.236 210 P C -0.452 176.813 177.300 -0.059 0.000 1.709 210 P CA 0.030 63.093 63.100 -0.062 0.000 0.942 210 P CB -0.012 31.657 31.700 -0.050 0.000 1.615 211 L N 0.831 122.012 121.223 -0.069 0.000 3.218 211 L HA 0.177 4.521 4.340 0.007 0.000 0.279 211 L C 1.626 178.454 176.870 -0.069 0.000 1.287 211 L CA -0.235 54.564 54.840 -0.068 0.000 1.024 211 L CB 0.338 42.351 42.059 -0.077 0.000 1.409 211 L HN -0.031 nan 8.230 nan 0.000 0.580 212 E N -0.489 119.672 120.200 -0.064 0.000 2.516 212 E HA -0.110 4.244 4.350 0.007 0.000 0.199 212 E C 0.361 176.931 176.600 -0.050 0.000 1.069 212 E CA 0.629 56.993 56.400 -0.060 0.000 0.876 212 E CB 0.013 29.680 29.700 -0.054 0.000 0.843 212 E HN 0.405 nan 8.360 nan 0.000 0.530 213 N N 1.039 119.710 118.700 -0.047 0.000 2.205 213 N HA 0.062 4.807 4.740 0.007 0.000 0.201 213 N C -0.135 175.349 175.510 -0.042 0.000 1.128 213 N CA 0.132 53.158 53.050 -0.040 0.000 0.867 213 N CB 0.723 39.189 38.487 -0.034 0.000 0.996 213 N HN 0.558 nan 8.380 nan 0.000 0.503 214 E N -1.040 119.130 120.200 -0.050 0.000 2.378 214 E HA 0.661 5.015 4.350 0.007 0.000 0.265 214 E C -0.907 175.658 176.600 -0.058 0.000 0.932 214 E CA -0.973 55.396 56.400 -0.052 0.000 0.795 214 E CB 1.949 31.616 29.700 -0.055 0.000 1.296 214 E HN -0.146 nan 8.360 nan 0.000 0.438 215 S N 0.380 116.047 115.700 -0.056 0.000 2.595 215 S HA 0.328 4.803 4.470 0.007 0.000 0.281 215 S C -0.090 174.468 174.600 -0.071 0.000 1.117 215 S CA -0.878 57.288 58.200 -0.057 0.000 0.873 215 S CB 1.065 64.242 63.200 -0.039 0.000 1.108 215 S HN 0.632 nan 8.310 nan 0.000 0.477 216 L N 2.418 123.591 121.223 -0.082 0.000 2.612 216 L HA 0.327 4.671 4.340 0.007 0.000 0.230 216 L C -0.352 176.450 176.870 -0.112 0.000 1.140 216 L CA 0.075 54.823 54.840 -0.154 0.000 0.896 216 L CB 0.493 42.423 42.059 -0.215 0.000 1.065 216 L HN 0.382 nan 8.230 nan 0.000 0.447 217 V N 0.815 120.733 119.914 0.006 0.000 2.275 217 V HA 0.157 4.281 4.120 0.007 0.000 0.272 217 V C 0.725 176.842 176.094 0.039 0.000 1.028 217 V CA -0.391 61.968 62.300 0.097 0.000 0.810 217 V CB 0.993 32.862 31.823 0.076 0.000 1.043 217 V HN 0.279 nan 8.190 nan 0.000 0.453 218 N N 2.821 121.548 118.700 0.045 0.000 2.457 218 N HA -0.010 4.734 4.740 0.007 0.000 0.180 218 N C 0.204 175.729 175.510 0.024 0.000 1.050 218 N CA 0.607 53.668 53.050 0.019 0.000 0.906 218 N CB 0.464 38.959 38.487 0.013 0.000 0.968 218 N HN 0.763 nan 8.380 nan 0.000 0.445 219 D N -1.163 119.259 120.400 0.037 0.000 2.661 219 D HA 0.289 4.933 4.640 0.007 0.000 0.228 219 D C 0.434 176.737 176.300 0.005 0.000 1.210 219 D CA -0.622 53.389 54.000 0.018 0.000 0.826 219 D CB 1.302 42.116 40.800 0.022 0.000 1.542 219 D HN -0.235 nan 8.370 nan 0.000 0.447 220 I N 1.750 122.317 120.570 -0.005 0.000 2.876 220 I HA 0.096 4.270 4.170 0.007 0.000 0.264 220 I C 2.419 178.524 176.117 -0.020 0.000 1.204 220 I CA 0.971 62.260 61.300 -0.018 0.000 1.485 220 I CB -0.354 37.636 38.000 -0.017 0.000 1.103 220 I HN 0.528 nan 8.210 nan 0.000 0.446 221 S N 1.371 117.066 115.700 -0.009 0.000 2.537 221 S HA 0.084 4.558 4.470 0.007 0.000 0.240 221 S C 1.932 176.525 174.600 -0.012 0.000 0.981 221 S CA 1.526 59.724 58.200 -0.003 0.000 0.948 221 S CB -0.894 62.308 63.200 0.003 0.000 0.759 221 S HN 0.368 nan 8.310 nan 0.000 0.531 222 L N -0.283 120.916 121.223 -0.040 0.000 2.592 222 L HA 0.708 5.053 4.340 0.007 0.000 0.227 222 L C 0.447 177.245 176.870 -0.120 0.000 1.127 222 L CA 0.172 54.955 54.840 -0.095 0.000 0.884 222 L CB -0.751 41.214 42.059 -0.157 0.000 1.065 222 L HN 0.442 nan 8.230 nan 0.000 0.457 223 L N 1.104 122.272 121.223 -0.092 0.000 2.376 223 L HA 0.463 4.807 4.340 0.007 0.000 0.275 223 L C -0.452 176.356 176.870 -0.102 0.000 0.987 223 L CA -0.925 53.811 54.840 -0.173 0.000 0.828 223 L CB 1.637 43.611 42.059 -0.141 0.000 1.249 223 L HN 0.486 nan 8.230 nan 0.000 0.409 224 H N 0.948 119.998 119.070 -0.034 0.000 2.821 224 H HA 0.246 4.806 4.556 0.006 0.000 0.262 224 H C -2.497 172.827 175.328 -0.007 0.000 1.402 224 H CA -1.931 54.106 56.048 -0.018 0.000 1.293 224 H CB -0.174 29.580 29.762 -0.014 0.000 1.533 224 H HN 0.474 nan 8.280 nan 0.000 0.528 225 P HA 0.058 nan 4.420 nan 0.000 0.227 225 P C 1.111 178.440 177.300 0.047 0.000 1.036 225 P CA 1.189 64.295 63.100 0.010 0.000 1.080 225 P CB -0.750 30.956 31.700 0.011 0.000 1.046 226 G N -0.387 108.442 108.800 0.049 0.000 3.987 226 G HA2 0.338 4.303 3.960 0.007 0.000 0.220 226 G HA3 0.338 4.303 3.960 0.007 0.000 0.220 226 G C 0.372 175.339 174.900 0.112 0.000 0.871 226 G CA 0.393 45.545 45.100 0.088 0.000 0.881 226 G HN 0.889 nan 8.290 nan 0.000 0.674 227 L N 1.270 122.513 121.223 0.033 0.000 2.476 227 L HA 0.845 5.189 4.340 0.007 0.000 0.255 227 L C 0.611 177.444 176.870 -0.061 0.000 1.218 227 L CA -0.637 54.173 54.840 -0.050 0.000 0.819 227 L CB 0.341 42.154 42.059 -0.411 0.000 1.119 227 L HN 0.360 nan 8.230 nan 0.000 0.485 228 L N 2.183 123.335 121.223 -0.119 0.000 2.294 228 L HA 0.654 4.998 4.340 0.007 0.000 0.283 228 L C -0.762 175.988 176.870 -0.200 0.000 1.015 228 L CA -0.405 54.298 54.840 -0.228 0.000 0.831 228 L CB 1.149 42.854 42.059 -0.590 0.000 1.217 228 L HN 0.570 nan 8.230 nan 0.000 0.420 229 V N 4.119 123.946 119.914 -0.144 0.000 2.384 229 V HA 0.470 4.594 4.120 0.007 0.000 0.287 229 V C 0.324 176.376 176.094 -0.069 0.000 1.020 229 V CA -0.468 61.772 62.300 -0.100 0.000 0.850 229 V CB 2.018 33.792 31.823 -0.082 0.000 0.987 229 V HN 0.871 nan 8.190 nan 0.000 0.436 230 T N 1.244 115.780 114.554 -0.029 0.000 2.823 230 T HA 0.764 5.118 4.350 0.007 0.000 0.279 230 T C -0.716 174.028 174.700 0.073 0.000 0.998 230 T CA -0.756 61.368 62.100 0.040 0.000 0.994 230 T CB 2.232 71.172 68.868 0.120 0.000 0.960 230 T HN 0.599 nan 8.240 nan 0.000 0.448 231 E N 1.182 121.428 120.200 0.077 0.000 2.187 231 E HA 0.479 4.834 4.350 0.007 0.000 0.268 231 E C -0.044 176.585 176.600 0.048 0.000 0.896 231 E CA -0.828 55.589 56.400 0.028 0.000 0.766 231 E CB 0.950 30.642 29.700 -0.012 0.000 1.142 231 E HN 0.718 nan 8.360 nan 0.000 0.408 232 C N 3.133 122.419 119.300 -0.022 0.000 2.485 232 C HA 0.178 4.642 4.460 0.007 0.000 0.278 232 C C 0.549 175.512 174.990 -0.046 0.000 1.356 232 C CA -0.326 58.675 59.018 -0.028 0.000 1.747 232 C CB -0.210 27.463 27.740 -0.111 0.000 2.001 232 C HN 0.521 nan 8.230 nan 0.000 0.501 233 V N 1.959 121.802 119.914 -0.118 0.000 2.673 233 V HA -0.034 4.090 4.120 0.007 0.000 0.303 233 V C 0.379 176.355 176.094 -0.196 0.000 1.046 233 V CA 0.773 62.941 62.300 -0.219 0.000 1.126 233 V CB -0.013 31.695 31.823 -0.191 0.000 0.934 233 V HN 0.639 nan 8.190 nan 0.000 0.487 234 Y N 1.697 121.842 120.300 -0.258 0.000 2.738 234 Y HA 0.450 5.004 4.550 0.008 0.000 0.249 234 Y C 0.172 175.873 175.900 -0.332 0.000 1.157 234 Y CA -1.066 56.755 58.100 -0.466 0.000 1.189 234 Y CB -0.241 37.792 38.460 -0.712 0.000 1.262 234 Y HN 0.581 nan 8.280 nan 0.000 0.554 235 N N 2.900 121.428 118.700 -0.287 0.000 2.640 235 N HA 0.331 5.075 4.740 0.007 0.000 0.262 235 N C -3.168 172.258 175.510 -0.141 0.000 1.174 235 N CA -1.605 51.349 53.050 -0.161 0.000 0.791 235 N CB 1.648 40.000 38.487 -0.226 0.000 1.279 235 N HN -0.035 nan 8.380 nan 0.000 0.535 236 P HA 0.079 nan 4.420 nan 0.000 0.276 236 P C -0.340 176.958 177.300 -0.003 0.000 1.252 236 P CA -0.146 62.943 63.100 -0.018 0.000 0.802 236 P CB 1.133 32.827 31.700 -0.009 0.000 1.035 240 K N -0.357 120.007 120.400 -0.059 0.000 2.103 240 K HA -0.090 4.234 4.320 0.007 0.000 0.207 240 K C 2.025 178.596 176.600 -0.048 0.000 1.048 240 K CA 1.733 57.989 56.287 -0.050 0.000 0.930 240 K CB -0.346 32.126 32.500 -0.047 0.000 0.716 240 K HN 0.507 nan 8.250 nan 0.000 0.444 241 L N 1.259 122.452 121.223 -0.050 0.000 2.131 241 L HA -0.124 4.221 4.340 0.007 0.000 0.210 241 L C 1.777 178.619 176.870 -0.046 0.000 1.092 241 L CA 1.445 56.259 54.840 -0.044 0.000 0.759 241 L CB -0.140 41.892 42.059 -0.044 0.000 0.903 241 L HN 0.168 nan 8.230 nan 0.000 0.435 242 L N -1.078 120.114 121.223 -0.052 0.000 2.127 242 L HA -0.089 4.255 4.340 0.007 0.000 0.203 242 L C 3.048 179.884 176.870 -0.055 0.000 1.080 242 L CA 1.075 55.883 54.840 -0.054 0.000 0.768 242 L CB -1.022 41.001 42.059 -0.060 0.000 0.924 242 L HN 0.388 nan 8.230 nan 0.000 0.444 243 Q N 0.298 120.062 119.800 -0.059 0.000 2.135 243 Q HA -0.288 4.056 4.340 0.007 0.000 0.204 243 Q C 1.975 177.950 176.000 -0.042 0.000 0.981 243 Q CA 2.115 57.886 55.803 -0.054 0.000 0.856 243 Q CB -0.858 27.849 28.738 -0.052 0.000 0.902 243 Q HN 0.630 nan 8.270 nan 0.000 0.425 244 Q N -0.411 119.365 119.800 -0.040 0.000 2.016 244 Q HA 0.032 4.376 4.340 0.007 0.000 0.200 244 Q C 2.629 178.607 176.000 -0.037 0.000 0.978 244 Q CA 1.295 57.077 55.803 -0.034 0.000 0.833 244 Q CB -0.303 28.415 28.738 -0.032 0.000 0.895 244 Q HN 0.716 nan 8.270 nan 0.000 0.427 245 A N 1.391 124.186 122.820 -0.043 0.000 1.873 245 A HA -0.301 4.023 4.320 0.007 0.000 0.218 245 A C 2.073 179.634 177.584 -0.038 0.000 1.193 245 A CA 1.818 53.827 52.037 -0.047 0.000 0.629 245 A CB -0.690 18.278 19.000 -0.053 0.000 0.826 245 A HN 0.372 nan 8.150 nan 0.000 0.447 246 Q N -1.674 118.104 119.800 -0.036 0.000 2.030 246 Q HA -0.249 4.096 4.340 0.007 0.000 0.204 246 Q C 2.667 178.654 176.000 -0.023 0.000 0.986 246 Q CA 2.277 58.063 55.803 -0.028 0.000 0.843 246 Q CB -0.475 28.242 28.738 -0.034 0.000 0.904 246 Q HN 0.873 nan 8.270 nan 0.000 0.420 247 Q N 0.424 120.209 119.800 -0.025 0.000 2.224 247 Q HA 0.033 4.377 4.340 0.007 0.000 0.203 247 Q C 2.010 178.000 176.000 -0.017 0.000 0.970 247 Q CA 1.432 57.223 55.803 -0.019 0.000 0.865 247 Q CB -0.692 28.034 28.738 -0.020 0.000 0.922 247 Q HN 0.521 nan 8.270 nan 0.000 0.445 248 A N -0.975 121.832 122.820 -0.021 0.000 2.014 248 A HA 0.394 4.718 4.320 0.007 0.000 0.218 248 A C 2.285 179.861 177.584 -0.015 0.000 1.163 248 A CA 1.721 53.745 52.037 -0.021 0.000 0.652 248 A CB -0.287 18.694 19.000 -0.033 0.000 0.808 248 A HN 1.675 nan 8.150 nan 0.000 0.449 249 G N -2.082 106.710 108.800 -0.013 0.000 2.238 249 G HA2 -0.272 3.692 3.960 0.007 0.000 0.217 249 G HA3 -0.272 3.692 3.960 0.007 0.000 0.217 249 G C 0.559 175.457 174.900 -0.003 0.000 0.996 249 G CA 0.212 45.310 45.100 -0.005 0.000 0.632 249 G HN 1.400 nan 8.290 nan 0.000 0.503 250 C N 0.937 120.228 119.300 -0.015 0.000 2.656 250 C HA 0.749 5.214 4.460 0.007 0.000 0.391 250 C C 0.779 175.759 174.990 -0.016 0.000 1.300 250 C CA -1.219 57.788 59.018 -0.018 0.000 2.302 250 C CB 0.593 28.301 27.740 -0.053 0.000 2.655 250 C HN 0.480 nan 8.230 nan 0.000 0.656 251 K N 1.293 121.689 120.400 -0.006 0.000 2.174 251 K HA 0.602 4.927 4.320 0.007 0.000 0.275 251 K C 0.275 176.854 176.600 -0.035 0.000 1.015 251 K CA 0.206 56.491 56.287 -0.003 0.000 0.933 251 K CB 1.390 33.907 32.500 0.029 0.000 1.025 251 K HN 0.970 nan 8.250 nan 0.000 0.463 252 T N -0.910 113.628 114.554 -0.026 0.000 2.906 252 T HA 0.599 4.953 4.350 0.007 0.000 0.295 252 T C -0.272 174.417 174.700 -0.019 0.000 1.075 252 T CA -0.876 61.201 62.100 -0.038 0.000 1.005 252 T CB 1.015 69.865 68.868 -0.030 0.000 1.136 252 T HN 0.362 nan 8.240 nan 0.000 0.498 253 I N 2.882 123.435 120.570 -0.029 0.000 2.382 253 I HA 0.323 4.498 4.170 0.007 0.000 0.286 253 I C -0.256 175.880 176.117 0.032 0.000 1.002 253 I CA -0.815 60.481 61.300 -0.006 0.000 1.135 253 I CB 1.551 39.505 38.000 -0.077 0.000 1.288 253 I HN 0.827 nan 8.210 nan 0.000 0.448 254 D N 4.687 125.128 120.400 0.068 0.000 2.478 254 D HA 0.158 4.803 4.640 0.007 0.000 0.269 254 D C 1.296 177.633 176.300 0.062 0.000 1.232 254 D CA -0.494 53.547 54.000 0.069 0.000 1.059 254 D CB 0.633 41.511 40.800 0.130 0.000 1.104 254 D HN 0.519 nan 8.370 nan 0.000 0.566 255 G N -1.251 107.544 108.800 -0.009 0.000 2.422 255 G HA2 -0.255 3.709 3.960 0.007 0.000 0.218 255 G HA3 -0.255 3.709 3.960 0.007 0.000 0.218 255 G C 1.134 176.003 174.900 -0.052 0.000 1.140 255 G CA 0.517 45.621 45.100 0.007 0.000 0.775 255 G HN 0.415 nan 8.290 nan 0.000 0.545 256 Y N 1.575 121.795 120.300 -0.133 0.000 2.207 256 Y HA 0.051 4.605 4.550 0.008 0.000 0.287 256 Y C 2.500 178.317 175.900 -0.139 0.000 1.156 256 Y CA -0.278 57.614 58.100 -0.346 0.000 1.182 256 Y CB -1.120 37.058 38.460 -0.471 0.000 0.979 256 Y HN 0.178 nan 8.280 nan 0.000 0.521 260 L N -1.311 119.906 121.223 -0.010 0.000 2.072 260 L HA -0.092 4.252 4.340 0.007 0.000 0.205 260 L C 1.928 178.652 176.870 -0.244 0.000 1.079 260 L CA 1.995 56.777 54.840 -0.096 0.000 0.752 260 L CB -0.426 41.549 42.059 -0.139 0.000 0.906 260 L HN 0.356 nan 8.230 nan 0.000 0.436 261 W N -0.154 121.132 121.300 -0.024 0.000 2.418 261 W HA -0.150 4.514 4.660 0.007 0.000 0.292 261 W C 2.843 179.287 176.519 -0.125 0.000 1.213 261 W CA 0.594 57.903 57.345 -0.061 0.000 1.283 261 W CB -0.102 29.345 29.460 -0.021 0.000 1.119 261 W HN 0.160 nan 8.180 nan 0.000 0.542 262 Q N 0.691 120.558 119.800 0.111 0.000 2.050 262 Q HA -0.136 4.208 4.340 0.007 0.000 0.202 262 Q C 2.231 178.158 176.000 -0.122 0.000 0.980 262 Q CA 2.265 58.080 55.803 0.020 0.000 0.840 262 Q CB -0.984 27.782 28.738 0.046 0.000 0.898 262 Q HN 0.330 nan 8.270 nan 0.000 0.424 263 G N 0.417 109.088 108.800 -0.216 0.000 2.408 263 G HA2 -0.141 3.823 3.960 0.007 0.000 0.217 263 G HA3 -0.141 3.823 3.960 0.007 0.000 0.217 263 G C 1.583 176.024 174.900 -0.764 0.000 1.150 263 G CA 1.273 46.144 45.100 -0.382 0.000 0.776 263 G HN 0.537 nan 8.290 nan 0.000 0.542 264 A N 1.384 123.607 122.820 -0.996 0.000 1.865 264 A HA -0.095 4.229 4.320 0.007 0.000 0.217 264 A C 2.231 179.624 177.584 -0.317 0.000 1.191 264 A CA 2.041 53.500 52.037 -0.962 0.000 0.623 264 A CB -0.441 18.331 19.000 -0.381 0.000 0.826 264 A HN 0.361 nan 8.150 nan 0.000 0.444 265 E N 0.086 120.176 120.200 -0.183 0.000 2.070 265 E HA -0.275 4.079 4.350 0.007 0.000 0.197 265 E C 2.152 178.556 176.600 -0.326 0.000 1.004 265 E CA 1.574 57.876 56.400 -0.163 0.000 0.805 265 E CB -0.616 29.008 29.700 -0.126 0.000 0.744 265 E HN 0.790 nan 8.360 nan 0.000 0.451 266 Q N -0.070 119.477 119.800 -0.422 0.000 2.030 266 Q HA -0.175 4.170 4.340 0.007 0.000 0.204 266 Q C 2.153 177.720 176.000 -0.721 0.000 0.986 266 Q CA 1.547 56.861 55.803 -0.816 0.000 0.843 266 Q CB -0.380 27.913 28.738 -0.741 0.000 0.904 266 Q HN 0.253 nan 8.270 nan 0.000 0.420 267 F N 1.233 120.956 119.950 -0.378 0.000 2.126 267 F HA -0.253 4.278 4.527 0.007 0.000 0.299 267 F C 2.203 177.967 175.800 -0.059 0.000 1.096 267 F CA 1.831 59.812 58.000 -0.031 0.000 1.255 267 F CB -0.195 38.862 39.000 0.096 0.000 0.997 267 F HN -0.027 nan 8.300 nan 0.000 0.479 268 T N 1.197 115.796 114.554 0.075 0.000 2.857 268 T HA -0.103 4.252 4.350 0.007 0.000 0.266 268 T C 2.089 176.694 174.700 -0.157 0.000 1.048 268 T CA 1.368 63.472 62.100 0.006 0.000 1.139 268 T CB -0.410 68.493 68.868 0.059 0.000 0.874 268 T HN 0.237 nan 8.240 nan 0.000 0.455 269 L N -0.596 120.438 121.223 -0.315 0.000 2.083 269 L HA -0.074 4.270 4.340 0.007 0.000 0.209 269 L C 2.546 179.265 176.870 -0.253 0.000 1.083 269 L CA 1.149 55.751 54.840 -0.396 0.000 0.752 269 L CB -0.349 41.280 42.059 -0.717 0.000 0.899 269 L HN 0.385 nan 8.230 nan 0.000 0.433 270 W N -0.382 120.770 121.300 -0.247 0.000 2.494 270 W HA -0.019 4.646 4.660 0.007 0.000 0.286 270 W C 2.665 178.864 176.519 -0.533 0.000 1.218 270 W CA 1.556 58.690 57.345 -0.352 0.000 1.313 270 W CB -1.045 28.185 29.460 -0.384 0.000 1.105 270 W HN 0.296 nan 8.180 nan 0.000 0.561 271 T N -4.312 110.016 114.554 -0.377 0.000 2.990 271 T HA 0.350 4.704 4.350 0.007 0.000 0.249 271 T C 1.747 176.361 174.700 -0.143 0.000 1.039 271 T CA 1.040 62.876 62.100 -0.440 0.000 1.036 271 T CB 0.384 68.818 68.868 -0.723 0.000 0.994 271 T HN 0.190 nan 8.240 nan 0.000 0.489 272 G N 1.621 110.361 108.800 -0.101 0.000 2.205 272 G HA2 -0.212 3.753 3.960 0.007 0.000 0.261 272 G HA3 -0.212 3.753 3.960 0.007 0.000 0.261 272 G C 0.092 175.013 174.900 0.036 0.000 0.980 272 G CA 0.289 45.381 45.100 -0.013 0.000 0.632 272 G HN 0.639 nan 8.290 nan 0.000 0.533 273 K N 0.860 121.290 120.400 0.049 0.000 2.132 273 K HA 0.566 4.891 4.320 0.007 0.000 0.241 273 K C -0.239 176.548 176.600 0.311 0.000 1.000 273 K CA -0.925 55.468 56.287 0.177 0.000 0.911 273 K CB 0.466 33.103 32.500 0.228 0.000 1.093 273 K HN 0.098 nan 8.250 nan 0.000 0.460 274 D N 0.661 121.226 120.400 0.275 0.000 2.345 274 D HA 0.106 4.751 4.640 0.007 0.000 0.247 274 D C -0.440 176.028 176.300 0.281 0.000 1.108 274 D CA -0.163 53.991 54.000 0.256 0.000 0.894 274 D CB 0.244 41.134 40.800 0.149 0.000 1.203 274 D HN 0.181 nan 8.370 nan 0.000 0.430 275 F N 3.813 123.768 119.950 0.008 0.000 2.412 275 F HA 0.296 4.827 4.527 0.008 0.000 0.348 275 F C -1.713 173.914 175.800 -0.289 0.000 1.102 275 F CA -2.201 55.573 58.000 -0.376 0.000 1.196 275 F CB 0.989 39.792 39.000 -0.329 0.000 1.144 275 F HN 0.130 nan 8.300 nan 0.000 0.541 276 P HA 0.077 nan 4.420 nan 0.000 0.231 276 P C 0.896 177.791 177.300 -0.675 0.000 1.811 276 P CA 0.182 62.951 63.100 -0.552 0.000 1.051 276 P CB 0.413 31.841 31.700 -0.453 0.000 1.951 277 L N 1.714 122.645 121.223 -0.487 0.000 2.012 277 L HA -0.183 4.162 4.340 0.007 0.000 0.210 277 L C 2.231 178.930 176.870 -0.286 0.000 1.073 277 L CA 1.764 56.392 54.840 -0.354 0.000 0.748 277 L CB -0.188 41.681 42.059 -0.317 0.000 0.891 277 L HN 0.058 nan 8.230 nan 0.000 0.431 278 E N -0.774 119.306 120.200 -0.199 0.000 2.072 278 E HA -0.268 4.087 4.350 0.007 0.000 0.191 278 E C 1.931 178.433 176.600 -0.162 0.000 0.985 278 E CA 1.500 57.814 56.400 -0.143 0.000 0.801 278 E CB -0.590 29.063 29.700 -0.078 0.000 0.750 278 E HN 0.624 nan 8.360 nan 0.000 0.452 279 Y N 1.843 121.982 120.300 -0.267 0.000 2.097 279 Y HA -0.260 4.295 4.550 0.008 0.000 0.282 279 Y C 2.307 178.011 175.900 -0.327 0.000 1.152 279 Y CA 1.530 59.466 58.100 -0.274 0.000 1.136 279 Y CB -0.545 37.741 38.460 -0.291 0.000 0.975 279 Y HN -0.194 nan 8.280 nan 0.000 0.498 280 V N 1.229 120.799 119.914 -0.573 0.000 2.332 280 V HA -0.343 3.781 4.120 0.007 0.000 0.248 280 V C 2.483 178.200 176.094 -0.628 0.000 1.055 280 V CA 2.332 64.236 62.300 -0.660 0.000 1.038 280 V CB -0.838 30.693 31.823 -0.486 0.000 0.651 280 V HN 0.410 nan 8.190 nan 0.000 0.450 281 K N -0.223 119.908 120.400 -0.448 0.000 2.044 281 K HA -0.291 4.033 4.320 0.007 0.000 0.210 281 K C 2.266 178.599 176.600 -0.446 0.000 1.049 281 K CA 2.169 58.229 56.287 -0.379 0.000 0.927 281 K CB -0.160 32.221 32.500 -0.198 0.000 0.713 281 K HN 0.570 nan 8.250 nan 0.000 0.443 282 Q N 0.101 119.664 119.800 -0.395 0.000 2.079 282 Q HA -0.045 4.299 4.340 0.007 0.000 0.200 282 Q C 1.122 176.870 176.000 -0.419 0.000 0.974 282 Q CA 0.784 56.385 55.803 -0.337 0.000 0.840 282 Q CB 0.017 28.600 28.738 -0.259 0.000 0.898 282 Q HN 0.103 nan 8.270 nan 0.000 0.430 286 F N 1.312 120.970 119.950 -0.488 0.000 2.811 286 F HA 0.241 4.772 4.527 0.008 0.000 0.301 286 F C 1.897 177.404 175.800 -0.488 0.000 1.151 286 F CA 0.058 57.566 58.000 -0.820 0.000 1.412 286 F CB 0.633 39.027 39.000 -1.010 0.000 1.113 286 F HN 0.288 nan 8.300 nan 0.000 0.579 287 G N 0.000 108.733 108.800 -0.111 0.000 5.446 287 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 287 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 287 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 287 G HN 0.000 nan 8.290 nan 0.000 0.925