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 2abm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.393 176.300 0.155 0.000 1.140 1 M CA 0.000 55.390 55.300 0.151 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 F N 2.105 122.086 119.950 0.052 0.000 2.126 2 F HA -0.122 4.406 4.527 0.001 0.000 0.299 2 F C 1.916 177.737 175.800 0.034 0.000 1.096 2 F CA 2.454 60.480 58.000 0.044 0.000 1.255 2 F CB -0.186 38.837 39.000 0.038 0.000 0.997 2 F HN 0.128 nan 8.300 nan 0.000 0.479 3 R N 0.586 121.155 120.500 0.116 0.000 2.080 3 R HA -0.191 4.149 4.340 0.001 0.000 0.236 3 R C 2.225 178.442 176.300 -0.138 0.000 1.137 3 R CA 2.038 58.127 56.100 -0.019 0.000 0.943 3 R CB -0.643 29.698 30.300 0.068 0.000 0.846 3 R HN 0.294 nan 8.270 nan 0.000 0.431 4 K N 0.364 120.722 120.400 -0.069 0.000 2.113 4 K HA -0.138 4.183 4.320 0.001 0.000 0.208 4 K C 2.085 178.498 176.600 -0.311 0.000 1.047 4 K CA 1.083 57.297 56.287 -0.123 0.000 0.928 4 K CB -0.063 32.474 32.500 0.063 0.000 0.716 4 K HN 0.135 nan 8.250 nan 0.000 0.446 5 L N -0.099 120.964 121.223 -0.267 0.000 2.068 5 L HA -0.035 4.305 4.340 0.001 0.000 0.204 5 L C 2.507 179.189 176.870 -0.314 0.000 1.076 5 L CA 1.326 55.984 54.840 -0.304 0.000 0.753 5 L CB -1.165 40.779 42.059 -0.193 0.000 0.910 5 L HN 0.150 nan 8.230 nan 0.000 0.439 6 A N 0.138 122.693 122.820 -0.441 0.000 1.902 6 A HA -0.151 4.169 4.320 0.001 0.000 0.217 6 A C 2.519 180.161 177.584 0.096 0.000 1.181 6 A CA 1.763 53.667 52.037 -0.221 0.000 0.623 6 A CB -0.535 18.235 19.000 -0.382 0.000 0.818 6 A HN 0.399 nan 8.150 nan 0.000 0.443 7 A N -0.437 122.344 122.820 -0.064 0.000 1.877 7 A HA -0.163 4.157 4.320 0.001 0.000 0.216 7 A C 1.963 179.601 177.584 0.090 0.000 1.186 7 A CA 1.726 53.757 52.037 -0.011 0.000 0.620 7 A CB -0.439 18.502 19.000 -0.100 0.000 0.822 7 A HN 0.448 nan 8.150 nan 0.000 0.443 8 E N -0.706 119.462 120.200 -0.054 0.000 2.150 8 E HA -0.147 4.203 4.350 0.001 0.000 0.193 8 E C 2.136 178.791 176.600 0.092 0.000 0.985 8 E CA 1.034 57.447 56.400 0.022 0.000 0.814 8 E CB -0.793 28.686 29.700 -0.368 0.000 0.752 8 E HN 0.654 nan 8.360 nan 0.000 0.466 9 C N -0.021 119.272 119.300 -0.012 0.000 2.473 9 C HA -0.113 4.348 4.460 0.001 0.000 0.279 9 C C 2.573 177.526 174.990 -0.061 0.000 1.250 9 C CA 0.395 59.373 59.018 -0.067 0.000 1.713 9 C CB -1.364 26.245 27.740 -0.218 0.000 2.066 9 C HN 0.304 nan 8.230 nan 0.000 0.474 10 F N 1.630 121.543 119.950 -0.061 0.000 2.161 10 F HA 0.050 4.577 4.527 0.000 0.000 0.300 10 F C 2.575 178.357 175.800 -0.031 0.000 1.089 10 F CA 1.786 59.743 58.000 -0.071 0.000 1.282 10 F CB -1.077 37.819 39.000 -0.173 0.000 1.010 10 F HN 0.391 nan 8.300 nan 0.000 0.485 11 G N -0.679 108.129 108.800 0.012 0.000 2.459 11 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 11 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 11 G C 1.707 176.393 174.900 -0.356 0.000 1.183 11 G CA 1.569 46.336 45.100 -0.554 0.000 0.776 11 G HN 0.308 nan 8.290 nan 0.000 0.552 12 T N 0.846 115.402 114.554 0.003 0.000 2.777 12 T HA -0.116 4.234 4.350 0.001 0.000 0.266 12 T C 1.948 176.724 174.700 0.128 0.000 1.040 12 T CA 1.122 63.293 62.100 0.119 0.000 1.141 12 T CB -0.337 68.631 68.868 0.167 0.000 0.868 12 T HN 0.240 nan 8.240 nan 0.000 0.444 13 F N 0.882 120.846 119.950 0.023 0.000 2.091 13 F HA -0.166 4.362 4.527 0.001 0.000 0.299 13 F C 2.243 178.126 175.800 0.138 0.000 1.103 13 F CA 1.312 59.338 58.000 0.043 0.000 1.228 13 F CB -0.419 38.559 39.000 -0.037 0.000 0.984 13 F HN 0.283 nan 8.300 nan 0.000 0.477 14 W N 0.847 122.258 121.300 0.186 0.000 2.338 14 W HA -0.255 4.406 4.660 0.001 0.000 0.304 14 W C 2.278 178.767 176.519 -0.050 0.000 1.212 14 W CA 1.591 58.989 57.345 0.089 0.000 1.264 14 W CB -0.556 28.902 29.460 -0.004 0.000 1.142 14 W HN 0.194 nan 8.180 nan 0.000 0.512 15 L N 0.262 121.506 121.223 0.034 0.000 2.017 15 L HA -0.251 4.089 4.340 0.001 0.000 0.208 15 L C 2.289 179.067 176.870 -0.153 0.000 1.073 15 L CA 1.521 56.333 54.840 -0.047 0.000 0.745 15 L CB -0.857 41.266 42.059 0.106 0.000 0.894 15 L HN -0.231 nan 8.230 nan 0.000 0.432 16 V N -0.681 119.161 119.914 -0.120 0.000 2.358 16 V HA -0.316 3.804 4.120 0.001 0.000 0.246 16 V C 2.157 178.038 176.094 -0.355 0.000 1.047 16 V CA 1.998 64.192 62.300 -0.178 0.000 1.035 16 V CB -0.681 31.068 31.823 -0.123 0.000 0.658 16 V HN 0.424 nan 8.190 nan 0.000 0.452 17 F N 1.555 121.153 119.950 -0.587 0.000 2.102 17 F HA -0.075 4.452 4.527 0.001 0.000 0.298 17 F C 2.225 177.646 175.800 -0.632 0.000 1.105 17 F CA 1.880 59.497 58.000 -0.639 0.000 1.239 17 F CB -0.570 37.979 39.000 -0.752 0.000 0.991 17 F HN 0.162 nan 8.300 nan 0.000 0.474 18 G N -0.761 107.658 108.800 -0.635 0.000 2.404 18 G HA2 -0.113 3.848 3.960 0.001 0.000 0.214 18 G HA3 -0.113 3.848 3.960 0.001 0.000 0.214 18 G C 1.833 176.231 174.900 -0.836 0.000 1.189 18 G CA 0.639 45.284 45.100 -0.758 0.000 0.789 18 G HN 0.573 nan 8.290 nan 0.000 0.533 19 G N 0.228 108.367 108.800 -1.101 0.000 2.464 19 G HA2 -0.226 3.735 3.960 0.001 0.000 0.214 19 G HA3 -0.226 3.735 3.960 0.001 0.000 0.214 19 G C 1.877 175.937 174.900 -1.400 0.000 1.218 19 G CA 1.423 45.254 45.100 -2.116 0.000 0.794 19 G HN 0.436 nan 8.290 nan 0.000 0.542 20 C N 1.024 119.790 119.300 -0.890 0.000 2.425 20 C HA 0.084 4.545 4.460 0.001 0.000 0.277 20 C C 3.225 177.877 174.990 -0.564 0.000 1.280 20 C CA 0.583 59.308 59.018 -0.489 0.000 1.744 20 C CB -1.221 26.293 27.740 -0.378 0.000 1.989 20 C HN 0.536 nan 8.230 nan 0.000 0.491 21 G N 0.863 109.254 108.800 -0.683 0.000 2.422 21 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 21 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 21 G C 1.798 176.368 174.900 -0.550 0.000 1.146 21 G CA 1.478 46.146 45.100 -0.720 0.000 0.769 21 G HN 0.654 nan 8.290 nan 0.000 0.547 22 S N 0.968 116.357 115.700 -0.517 0.000 2.387 22 S HA 0.253 4.723 4.470 0.001 0.000 0.226 22 S C 2.599 177.049 174.600 -0.250 0.000 1.026 22 S CA 1.341 59.322 58.200 -0.365 0.000 0.972 22 S CB -0.383 62.605 63.200 -0.353 0.000 0.814 22 S HN 0.540 nan 8.310 nan 0.000 0.477 23 A N 1.072 123.746 122.820 -0.243 0.000 1.969 23 A HA 0.163 4.484 4.320 0.001 0.000 0.218 23 A C 2.124 179.650 177.584 -0.096 0.000 1.169 23 A CA 1.496 53.473 52.037 -0.100 0.000 0.635 23 A CB -0.712 18.268 19.000 -0.033 0.000 0.810 23 A HN 0.518 nan 8.150 nan 0.000 0.445 24 V N -0.963 118.830 119.914 -0.201 0.000 3.649 24 V HA 0.075 4.195 4.120 0.001 0.000 0.275 24 V C 1.384 177.383 176.094 -0.159 0.000 1.281 24 V CA 0.880 63.077 62.300 -0.171 0.000 1.143 24 V CB 0.103 31.727 31.823 -0.331 0.000 0.892 24 V HN 0.411 nan 8.190 nan 0.000 0.441 25 L N -1.084 120.041 121.223 -0.163 0.000 2.815 25 L HA 0.494 4.835 4.340 0.001 0.000 0.241 25 L C 1.839 178.685 176.870 -0.040 0.000 1.047 25 L CA 1.461 56.219 54.840 -0.136 0.000 0.939 25 L CB -0.119 41.808 42.059 -0.221 0.000 1.490 25 L HN 0.128 nan 8.230 nan 0.000 0.510 26 A N -1.300 121.480 122.820 -0.067 0.000 2.140 26 A HA 0.551 4.871 4.320 0.001 0.000 0.199 26 A C 2.101 179.699 177.584 0.023 0.000 1.416 26 A CA 0.723 52.744 52.037 -0.027 0.000 1.018 26 A CB -0.330 18.590 19.000 -0.134 0.000 1.117 26 A HN 0.107 nan 8.150 nan 0.000 0.480 27 A N 0.197 123.017 122.820 -0.001 0.000 1.903 27 A HA 0.020 4.341 4.320 0.001 0.000 0.219 27 A C 1.979 179.576 177.584 0.021 0.000 1.191 27 A CA 2.120 54.169 52.037 0.021 0.000 0.638 27 A CB -0.990 18.046 19.000 0.060 0.000 0.823 27 A HN 1.037 nan 8.150 nan 0.000 0.451 28 G N -2.601 106.225 108.800 0.044 0.000 3.502 28 G HA2 0.379 4.339 3.960 0.001 0.000 0.267 28 G HA3 0.379 4.339 3.960 0.001 0.000 0.267 28 G C 0.060 174.987 174.900 0.045 0.000 1.090 28 G CA -0.476 44.638 45.100 0.023 0.000 0.795 28 G HN 0.285 nan 8.290 nan 0.000 0.535 29 F N 1.575 121.497 119.950 -0.047 0.000 2.608 29 F HA 0.219 4.745 4.527 -0.001 0.000 0.380 29 F C -0.515 175.262 175.800 -0.038 0.000 1.083 29 F CA -1.228 56.747 58.000 -0.042 0.000 1.266 29 F CB 0.809 39.779 39.000 -0.049 0.000 1.076 29 F HN 0.034 nan 8.300 nan 0.000 0.574 30 P HA -0.330 nan 4.420 nan 0.000 0.241 30 P C 0.912 178.189 177.300 -0.039 0.000 0.841 30 P CA 2.025 64.983 63.100 -0.238 0.000 1.115 30 P CB 0.141 31.606 31.700 -0.393 0.000 0.725 31 E N -1.676 118.540 120.200 0.027 0.000 2.442 31 E HA 0.071 4.421 4.350 0.001 0.000 0.195 31 E C 1.106 177.762 176.600 0.094 0.000 1.030 31 E CA 0.401 56.830 56.400 0.050 0.000 0.869 31 E CB -0.350 29.372 29.700 0.038 0.000 0.857 31 E HN 0.166 nan 8.360 nan 0.000 0.505 32 L N -0.800 120.546 121.223 0.205 0.000 3.122 32 L HA 0.432 4.772 4.340 0.001 0.000 0.274 32 L C 1.009 177.950 176.870 0.118 0.000 1.222 32 L CA -0.482 54.442 54.840 0.142 0.000 1.028 32 L CB 0.797 42.916 42.059 0.099 0.000 1.386 32 L HN -0.016 nan 8.230 nan 0.000 0.578 33 G N 0.948 109.853 108.800 0.175 0.000 2.630 33 G HA2 0.142 4.103 3.960 0.001 0.000 0.236 33 G HA3 0.142 4.103 3.960 0.001 0.000 0.236 33 G C 1.043 175.957 174.900 0.023 0.000 1.248 33 G CA -0.228 44.944 45.100 0.121 0.000 0.844 33 G HN 0.413 nan 8.290 nan 0.000 0.588 34 I N -0.581 119.986 120.570 -0.004 0.000 3.419 34 I HA 0.358 4.528 4.170 0.001 0.000 0.286 34 I C 1.296 177.407 176.117 -0.011 0.000 1.268 34 I CA 0.352 61.640 61.300 -0.019 0.000 1.414 34 I CB -0.762 37.214 38.000 -0.039 0.000 1.074 34 I HN 0.913 nan 8.210 nan 0.000 0.457 35 G N 1.385 110.169 108.800 -0.027 0.000 2.692 35 G HA2 -0.318 3.642 3.960 0.001 0.000 0.248 35 G HA3 -0.318 3.642 3.960 0.001 0.000 0.248 35 G C -0.005 174.928 174.900 0.054 0.000 1.340 35 G CA 0.281 45.330 45.100 -0.085 0.000 0.896 35 G HN 0.189 nan 8.290 nan 0.000 0.570 36 F N 0.723 120.687 119.950 0.023 0.000 2.075 36 F HA 0.052 4.580 4.527 0.002 0.000 0.297 36 F C 3.260 179.078 175.800 0.030 0.000 1.113 36 F CA 2.322 60.342 58.000 0.033 0.000 1.218 36 F CB -1.499 37.521 39.000 0.034 0.000 0.984 36 F HN 0.729 nan 8.300 nan 0.000 0.472 37 A N 0.379 123.331 122.820 0.220 0.000 1.948 37 A HA -0.126 4.194 4.320 0.001 0.000 0.220 37 A C 2.605 180.236 177.584 0.079 0.000 1.177 37 A CA 1.946 54.058 52.037 0.124 0.000 0.636 37 A CB -1.590 17.460 19.000 0.083 0.000 0.815 37 A HN 0.426 nan 8.150 nan 0.000 0.449 38 G N -0.363 108.475 108.800 0.062 0.000 2.480 38 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 38 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 38 G C 1.531 176.433 174.900 0.002 0.000 1.200 38 G CA 1.471 46.580 45.100 0.015 0.000 0.782 38 G HN 0.368 nan 8.290 nan 0.000 0.554 39 V N 1.867 121.807 119.914 0.043 0.000 2.287 39 V HA -0.188 3.933 4.120 0.001 0.000 0.248 39 V C 3.367 179.479 176.094 0.029 0.000 1.053 39 V CA 2.144 64.458 62.300 0.024 0.000 1.027 39 V CB -1.191 30.716 31.823 0.140 0.000 0.646 39 V HN 0.506 nan 8.190 nan 0.000 0.447 40 A N -0.004 122.859 122.820 0.070 0.000 1.892 40 A HA -0.247 4.073 4.320 0.001 0.000 0.218 40 A C 2.195 179.771 177.584 -0.014 0.000 1.188 40 A CA 2.403 54.456 52.037 0.026 0.000 0.631 40 A CB -0.662 18.398 19.000 0.100 0.000 0.822 40 A HN 0.455 nan 8.150 nan 0.000 0.447 41 L N -0.279 120.946 121.223 0.003 0.000 1.955 41 L HA -0.086 4.254 4.340 0.001 0.000 0.213 41 L C 2.767 179.618 176.870 -0.033 0.000 1.072 41 L CA 2.498 57.337 54.840 -0.001 0.000 0.755 41 L CB -1.196 40.863 42.059 0.000 0.000 0.888 41 L HN 0.396 nan 8.230 nan 0.000 0.432 42 A N -0.710 122.058 122.820 -0.087 0.000 1.881 42 A HA -0.330 3.990 4.320 0.001 0.000 0.219 42 A C 2.225 179.691 177.584 -0.198 0.000 1.215 42 A CA 2.519 54.452 52.037 -0.173 0.000 0.648 42 A CB -1.462 17.373 19.000 -0.274 0.000 0.832 42 A HN 0.499 nan 8.150 nan 0.000 0.455 43 F N 0.127 119.901 119.950 -0.293 0.000 2.043 43 F HA -0.161 4.367 4.527 0.001 0.000 0.297 43 F C 2.718 178.404 175.800 -0.189 0.000 1.118 43 F CA 1.728 59.518 58.000 -0.350 0.000 1.202 43 F CB -1.057 37.474 39.000 -0.783 0.000 0.965 43 F HN 0.272 nan 8.300 nan 0.000 0.482 44 G N -0.432 108.406 108.800 0.063 0.000 2.450 44 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 44 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 44 G C 1.752 176.719 174.900 0.112 0.000 1.130 44 G CA 0.971 46.127 45.100 0.093 0.000 0.760 44 G HN 0.365 nan 8.290 nan 0.000 0.557 45 L N 1.094 122.359 121.223 0.071 0.000 2.109 45 L HA -0.059 4.282 4.340 0.001 0.000 0.207 45 L C 3.372 180.337 176.870 0.158 0.000 1.086 45 L CA 1.570 56.472 54.840 0.104 0.000 0.760 45 L CB -0.889 41.207 42.059 0.062 0.000 0.910 45 L HN 0.419 nan 8.230 nan 0.000 0.437 46 T N -2.633 111.969 114.554 0.080 0.000 2.720 46 T HA -0.171 4.180 4.350 0.001 0.000 0.268 46 T C 1.795 176.678 174.700 0.305 0.000 1.037 46 T CA 1.532 63.725 62.100 0.156 0.000 1.144 46 T CB -0.841 67.971 68.868 -0.093 0.000 0.864 46 T HN 0.092 nan 8.240 nan 0.000 0.444 47 V N 1.874 121.941 119.914 0.254 0.000 2.270 47 V HA -0.031 4.089 4.120 0.001 0.000 0.245 47 V C 2.665 178.933 176.094 0.290 0.000 1.043 47 V CA 1.751 64.257 62.300 0.344 0.000 1.014 47 V CB -0.931 31.106 31.823 0.357 0.000 0.645 47 V HN 0.489 nan 8.190 nan 0.000 0.447 48 L N 0.564 121.916 121.223 0.214 0.000 2.042 48 L HA -0.228 4.112 4.340 0.001 0.000 0.210 48 L C 2.717 179.718 176.870 0.219 0.000 1.076 48 L CA 2.527 57.459 54.840 0.153 0.000 0.749 48 L CB -0.534 41.633 42.059 0.179 0.000 0.893 48 L HN 0.656 nan 8.230 nan 0.000 0.432 49 T N -3.264 111.457 114.554 0.279 0.000 2.770 49 T HA -0.160 4.190 4.350 0.001 0.000 0.263 49 T C 1.836 176.653 174.700 0.194 0.000 1.039 49 T CA 1.064 63.335 62.100 0.286 0.000 1.142 49 T CB -0.276 68.778 68.868 0.309 0.000 0.868 49 T HN 0.160 nan 8.240 nan 0.000 0.435 50 M N 1.469 121.152 119.600 0.139 0.000 2.349 50 M HA 0.369 4.849 4.480 0.001 0.000 0.266 50 M C 2.769 179.240 176.300 0.286 0.000 1.076 50 M CA 0.866 56.185 55.300 0.031 0.000 1.126 50 M CB -1.548 30.848 32.600 -0.339 0.000 1.392 50 M HN 0.514 nan 8.290 nan 0.000 0.440 51 A N -0.468 122.555 122.820 0.337 0.000 1.972 51 A HA -0.150 4.171 4.320 0.001 0.000 0.219 51 A C 1.897 179.507 177.584 0.044 0.000 1.169 51 A CA 1.430 53.575 52.037 0.181 0.000 0.635 51 A CB -0.654 18.342 19.000 -0.006 0.000 0.810 51 A HN 0.336 nan 8.150 nan 0.000 0.446 52 F N -0.501 119.527 119.950 0.130 0.000 2.188 52 F HA 0.200 4.727 4.527 0.000 0.000 0.289 52 F C 2.758 178.621 175.800 0.105 0.000 1.082 52 F CA 0.314 58.370 58.000 0.094 0.000 1.282 52 F CB -0.972 38.064 39.000 0.060 0.000 1.060 52 F HN 0.227 nan 8.300 nan 0.000 0.493 53 A N 0.175 123.151 122.820 0.260 0.000 1.849 53 A HA -0.199 4.121 4.320 0.001 0.000 0.217 53 A C 1.882 179.488 177.584 0.037 0.000 1.202 53 A CA 3.084 55.189 52.037 0.113 0.000 0.629 53 A CB -1.305 17.675 19.000 -0.033 0.000 0.834 53 A HN 0.322 nan 8.150 nan 0.000 0.447 54 V N -3.390 116.498 119.914 -0.043 0.000 3.380 54 V HA 0.462 4.583 4.120 0.001 0.000 0.307 54 V C 1.767 177.740 176.094 -0.201 0.000 1.434 54 V CA 0.543 62.701 62.300 -0.236 0.000 1.075 54 V CB -0.537 31.212 31.823 -0.124 0.000 0.954 54 V HN 0.444 nan 8.190 nan 0.000 0.444 55 G N 2.138 110.919 108.800 -0.032 0.000 2.442 55 G HA2 -0.299 3.662 3.960 0.001 0.000 0.219 55 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 55 G C 1.176 176.044 174.900 -0.054 0.000 1.141 55 G CA 1.486 46.574 45.100 -0.020 0.000 0.763 55 G HN 0.978 nan 8.290 nan 0.000 0.554 56 H N -0.662 118.435 119.070 0.044 0.000 2.574 56 H HA 0.421 4.978 4.556 0.001 0.000 0.277 56 H C 1.512 176.856 175.328 0.026 0.000 1.058 56 H CA 0.300 56.368 56.048 0.034 0.000 1.171 56 H CB -0.224 29.560 29.762 0.037 0.000 1.304 56 H HN 0.434 nan 8.280 nan 0.000 0.620 57 I N -0.865 119.563 120.570 -0.235 0.000 3.669 57 I HA -0.002 4.168 4.170 0.001 0.000 0.255 57 I C 1.587 177.668 176.117 -0.060 0.000 1.144 57 I CA 0.667 61.886 61.300 -0.137 0.000 1.447 57 I CB 0.136 37.993 38.000 -0.238 0.000 1.622 57 I HN 0.351 nan 8.210 nan 0.000 0.435 58 S N 0.139 115.770 115.700 -0.115 0.000 2.540 58 S HA 0.358 4.829 4.470 0.001 0.000 0.218 58 S C 1.473 175.993 174.600 -0.134 0.000 0.977 58 S CA 0.439 58.565 58.200 -0.123 0.000 0.918 58 S CB 0.926 63.930 63.200 -0.327 0.000 0.806 58 S HN 0.663 nan 8.310 nan 0.000 0.496 59 G N 1.029 109.761 108.800 -0.113 0.000 2.195 59 G HA2 0.032 3.992 3.960 0.001 0.000 0.246 59 G HA3 0.032 3.992 3.960 0.001 0.000 0.246 59 G C 0.882 175.666 174.900 -0.192 0.000 0.984 59 G CA -0.043 45.005 45.100 -0.088 0.000 0.633 59 G HN 1.864 nan 8.290 nan 0.000 0.525 60 G N -0.510 108.050 108.800 -0.400 0.000 2.381 60 G HA2 -0.195 3.765 3.960 0.001 0.000 0.281 60 G HA3 -0.195 3.765 3.960 0.001 0.000 0.281 60 G C 0.462 174.793 174.900 -0.949 0.000 0.984 60 G CA 1.361 45.958 45.100 -0.839 0.000 1.339 60 G HN 1.049 nan 8.290 nan 0.000 0.485 61 H N 0.023 118.482 119.070 -1.018 0.000 2.315 61 H HA 0.253 4.810 4.556 0.001 0.000 0.318 61 H C 1.926 176.962 175.328 -0.487 0.000 1.068 61 H CA 0.251 55.955 56.048 -0.573 0.000 1.465 61 H CB 0.200 29.804 29.762 -0.264 0.000 1.475 61 H HN 0.682 nan 8.280 nan 0.000 0.597 62 F N -0.530 119.513 119.950 0.155 0.000 2.825 62 F HA -0.276 4.252 4.527 0.001 0.000 0.358 62 F C 0.077 175.939 175.800 0.103 0.000 0.639 62 F CA 0.351 58.417 58.000 0.110 0.000 1.153 62 F CB -1.347 37.734 39.000 0.135 0.000 1.610 62 F HN 0.235 nan 8.300 nan 0.000 0.305 63 N N -0.061 118.764 118.700 0.208 0.000 2.430 63 N HA 0.377 5.117 4.740 0.001 0.000 0.290 63 N C -2.050 173.480 175.510 0.034 0.000 1.063 63 N CA -2.351 50.765 53.050 0.111 0.000 0.883 63 N CB 2.044 40.624 38.487 0.156 0.000 1.465 63 N HN -0.383 nan 8.380 nan 0.000 0.493 64 P HA -0.039 nan 4.420 nan 0.000 0.219 64 P C 0.575 177.848 177.300 -0.045 0.000 1.146 64 P CA 1.072 64.146 63.100 -0.044 0.000 0.808 64 P CB 0.337 31.927 31.700 -0.183 0.000 0.779 65 A N -1.022 121.759 122.820 -0.065 0.000 2.016 65 A HA -0.059 4.261 4.320 0.001 0.000 0.217 65 A C 2.179 179.744 177.584 -0.032 0.000 1.162 65 A CA 1.133 53.154 52.037 -0.027 0.000 0.662 65 A CB -1.351 17.637 19.000 -0.021 0.000 0.812 65 A HN 0.019 nan 8.150 nan 0.000 0.450 66 V N -0.365 119.508 119.914 -0.068 0.000 2.323 66 V HA -0.176 3.945 4.120 0.001 0.000 0.244 66 V C 2.715 178.603 176.094 -0.344 0.000 1.041 66 V CA 2.373 64.557 62.300 -0.194 0.000 1.025 66 V CB -1.202 30.492 31.823 -0.216 0.000 0.656 66 V HN 0.568 nan 8.190 nan 0.000 0.451 67 T N 0.721 115.059 114.554 -0.360 0.000 2.622 67 T HA -0.173 4.177 4.350 0.001 0.000 0.266 67 T C 1.844 176.450 174.700 -0.156 0.000 1.047 67 T CA 2.017 63.825 62.100 -0.486 0.000 1.159 67 T CB -0.356 68.398 68.868 -0.188 0.000 0.863 67 T HN 0.323 nan 8.240 nan 0.000 0.422 68 I N 1.255 121.835 120.570 0.017 0.000 2.454 68 I HA -0.103 4.068 4.170 0.001 0.000 0.254 68 I C 2.786 179.046 176.117 0.238 0.000 1.156 68 I CA 1.081 62.504 61.300 0.206 0.000 1.433 68 I CB -0.603 37.503 38.000 0.177 0.000 1.082 68 I HN 0.332 nan 8.210 nan 0.000 0.432 69 G N 0.876 109.723 108.800 0.079 0.000 2.408 69 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 69 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 69 G C 1.686 176.664 174.900 0.129 0.000 1.150 69 G CA 0.334 45.468 45.100 0.056 0.000 0.776 69 G HN 0.252 nan 8.290 nan 0.000 0.542 70 L N -1.141 120.137 121.223 0.091 0.000 2.044 70 L HA 0.015 4.355 4.340 0.001 0.000 0.205 70 L C 2.604 179.580 176.870 0.177 0.000 1.075 70 L CA 1.259 56.159 54.840 0.100 0.000 0.747 70 L CB -0.495 41.498 42.059 -0.110 0.000 0.903 70 L HN 0.456 nan 8.230 nan 0.000 0.435 71 W N 1.328 122.698 121.300 0.117 0.000 2.302 71 W HA -0.337 4.324 4.660 0.001 0.000 0.320 71 W C 2.523 179.104 176.519 0.103 0.000 1.241 71 W CA 2.121 59.550 57.345 0.139 0.000 1.264 71 W CB -0.514 29.033 29.460 0.145 0.000 1.154 71 W HN 0.137 nan 8.180 nan 0.000 0.483 72 A N 0.959 123.602 122.820 -0.295 0.000 1.873 72 A HA -0.134 4.187 4.320 0.001 0.000 0.218 72 A C 2.292 179.661 177.584 -0.359 0.000 1.193 72 A CA 2.523 54.197 52.037 -0.605 0.000 0.629 72 A CB -1.819 17.068 19.000 -0.189 0.000 0.826 72 A HN 0.560 nan 8.150 nan 0.000 0.447 73 G N -1.760 107.010 108.800 -0.051 0.000 2.509 73 G HA2 0.304 4.264 3.960 0.001 0.000 0.218 73 G HA3 0.304 4.264 3.960 0.001 0.000 0.218 73 G C 1.150 176.078 174.900 0.046 0.000 1.124 73 G CA 0.780 45.956 45.100 0.127 0.000 0.776 73 G HN 1.853 nan 8.290 nan 0.000 0.547 74 G N -0.501 108.257 108.800 -0.070 0.000 2.356 74 G HA2 -0.173 3.788 3.960 0.001 0.000 0.233 74 G HA3 -0.173 3.788 3.960 0.001 0.000 0.233 74 G C 0.667 175.557 174.900 -0.015 0.000 1.105 74 G CA 0.254 45.304 45.100 -0.083 0.000 0.861 74 G HN 0.545 nan 8.290 nan 0.000 0.493 75 R N -1.564 118.945 120.500 0.015 0.000 2.568 75 R HA 0.270 4.611 4.340 0.001 0.000 0.254 75 R C 0.290 176.662 176.300 0.120 0.000 0.925 75 R CA -0.145 55.965 56.100 0.017 0.000 1.025 75 R CB 0.913 31.156 30.300 -0.095 0.000 1.428 75 R HN 0.395 nan 8.270 nan 0.000 0.573 76 F N 2.893 122.854 119.950 0.019 0.000 2.480 76 F HA 0.471 4.999 4.527 0.001 0.000 0.329 76 F C -2.386 173.479 175.800 0.107 0.000 1.091 76 F CA -2.708 55.320 58.000 0.047 0.000 0.972 76 F CB 1.696 40.724 39.000 0.047 0.000 1.150 76 F HN -0.260 nan 8.300 nan 0.000 0.467 77 P HA 0.133 nan 4.420 nan 0.000 0.269 77 P C -0.059 177.063 177.300 -0.296 0.000 1.252 77 P CA 0.289 63.134 63.100 -0.425 0.000 0.780 77 P CB 1.016 32.401 31.700 -0.526 0.000 0.829 78 A N 5.610 128.446 122.820 0.027 0.000 1.997 78 A HA -0.262 4.059 4.320 0.001 0.000 0.221 78 A C 1.679 179.189 177.584 -0.124 0.000 1.172 78 A CA 1.665 53.654 52.037 -0.079 0.000 0.645 78 A CB -0.872 18.085 19.000 -0.071 0.000 0.813 78 A HN 0.626 nan 8.150 nan 0.000 0.454 79 K N -0.463 119.870 120.400 -0.111 0.000 2.574 79 K HA -0.031 4.289 4.320 0.001 0.000 0.193 79 K C 0.648 177.201 176.600 -0.080 0.000 1.035 79 K CA 1.362 57.598 56.287 -0.086 0.000 0.982 79 K CB -0.061 32.397 32.500 -0.070 0.000 0.795 79 K HN 0.655 nan 8.250 nan 0.000 0.491 80 E N 0.422 120.550 120.200 -0.121 0.000 2.508 80 E HA 0.016 4.367 4.350 0.001 0.000 0.217 80 E C 1.552 178.263 176.600 0.186 0.000 0.896 80 E CA -0.042 56.346 56.400 -0.020 0.000 1.118 80 E CB 0.344 29.887 29.700 -0.262 0.000 1.133 80 E HN 0.003 nan 8.360 nan 0.000 0.526 81 V N 1.791 121.848 119.914 0.239 0.000 2.225 81 V HA -0.341 3.780 4.120 0.001 0.000 0.252 81 V C 2.319 178.518 176.094 0.175 0.000 1.055 81 V CA 2.333 64.768 62.300 0.225 0.000 1.032 81 V CB -0.799 31.062 31.823 0.063 0.000 0.655 81 V HN 0.202 nan 8.190 nan 0.000 0.458 82 V N 0.656 120.635 119.914 0.110 0.000 2.453 82 V HA -0.248 3.873 4.120 0.001 0.000 0.252 82 V C 2.365 178.564 176.094 0.176 0.000 1.068 82 V CA 2.565 64.940 62.300 0.125 0.000 1.070 82 V CB -0.959 30.908 31.823 0.074 0.000 0.664 82 V HN 0.654 nan 8.190 nan 0.000 0.461 83 G N -1.913 107.014 108.800 0.212 0.000 2.421 83 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 83 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 83 G C 1.371 176.459 174.900 0.313 0.000 1.171 83 G CA 1.139 46.387 45.100 0.246 0.000 0.775 83 G HN 0.549 nan 8.290 nan 0.000 0.543 84 Y N 0.853 121.227 120.300 0.123 0.000 2.089 84 Y HA -0.100 4.450 4.550 0.001 0.000 0.282 84 Y C 3.163 179.112 175.900 0.083 0.000 1.139 84 Y CA 0.576 58.724 58.100 0.081 0.000 1.123 84 Y CB -0.953 37.531 38.460 0.040 0.000 0.980 84 Y HN 0.020 nan 8.280 nan 0.000 0.493 85 V N 0.069 120.153 119.914 0.283 0.000 2.317 85 V HA -0.345 3.776 4.120 0.001 0.000 0.251 85 V C 2.272 178.486 176.094 0.200 0.000 1.065 85 V CA 1.566 63.997 62.300 0.219 0.000 1.049 85 V CB -0.786 31.178 31.823 0.237 0.000 0.651 85 V HN 0.287 nan 8.190 nan 0.000 0.450 86 I N 0.595 121.272 120.570 0.179 0.000 2.110 86 I HA -0.190 3.980 4.170 0.001 0.000 0.236 86 I C 2.830 179.014 176.117 0.112 0.000 1.068 86 I CA 1.891 63.278 61.300 0.145 0.000 1.333 86 I CB -1.955 36.116 38.000 0.119 0.000 1.054 86 I HN 0.303 nan 8.210 nan 0.000 0.402 87 A N 0.745 123.614 122.820 0.082 0.000 1.909 87 A HA -0.325 3.995 4.320 0.001 0.000 0.221 87 A C 2.261 179.869 177.584 0.040 0.000 1.223 87 A CA 2.517 54.568 52.037 0.023 0.000 0.658 87 A CB -1.032 17.944 19.000 -0.040 0.000 0.831 87 A HN 0.640 nan 8.150 nan 0.000 0.462 88 Q N -0.808 119.038 119.800 0.076 0.000 2.002 88 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 88 Q C 2.167 178.233 176.000 0.109 0.000 0.988 88 Q CA 1.800 57.664 55.803 0.102 0.000 0.843 88 Q CB -0.569 28.241 28.738 0.120 0.000 0.908 88 Q HN 0.492 nan 8.270 nan 0.000 0.420 89 V N 0.948 120.942 119.914 0.132 0.000 2.332 89 V HA -0.247 3.874 4.120 0.001 0.000 0.248 89 V C 2.345 178.523 176.094 0.141 0.000 1.055 89 V CA 1.640 64.036 62.300 0.160 0.000 1.038 89 V CB -0.628 31.336 31.823 0.235 0.000 0.651 89 V HN 0.209 nan 8.190 nan 0.000 0.450 90 V N 0.968 120.951 119.914 0.114 0.000 2.295 90 V HA -0.162 3.959 4.120 0.001 0.000 0.246 90 V C 2.659 178.811 176.094 0.095 0.000 1.049 90 V CA 2.148 64.504 62.300 0.094 0.000 1.024 90 V CB -1.688 30.168 31.823 0.055 0.000 0.648 90 V HN 0.570 nan 8.190 nan 0.000 0.447 91 G N 0.533 109.380 108.800 0.077 0.000 2.480 91 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 91 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 91 G C 1.686 176.686 174.900 0.167 0.000 1.200 91 G CA 1.092 46.257 45.100 0.108 0.000 0.782 91 G HN 0.601 nan 8.290 nan 0.000 0.554 92 G N 0.892 109.764 108.800 0.120 0.000 2.469 92 G HA2 -0.228 3.733 3.960 0.001 0.000 0.220 92 G HA3 -0.228 3.733 3.960 0.001 0.000 0.220 92 G C 1.792 176.751 174.900 0.099 0.000 1.136 92 G CA 0.985 46.133 45.100 0.081 0.000 0.759 92 G HN 0.475 nan 8.290 nan 0.000 0.562 93 I N 0.348 121.014 120.570 0.159 0.000 2.315 93 I HA -0.125 4.045 4.170 0.001 0.000 0.248 93 I C 2.711 178.961 176.117 0.221 0.000 1.117 93 I CA 0.346 61.784 61.300 0.230 0.000 1.404 93 I CB -0.186 37.952 38.000 0.229 0.000 1.071 93 I HN 0.031 nan 8.210 nan 0.000 0.419 94 V N 1.185 121.222 119.914 0.205 0.000 2.407 94 V HA -0.298 3.822 4.120 0.001 0.000 0.248 94 V C 2.725 178.963 176.094 0.240 0.000 1.055 94 V CA 1.947 64.394 62.300 0.246 0.000 1.049 94 V CB -1.185 30.810 31.823 0.287 0.000 0.662 94 V HN 0.484 nan 8.190 nan 0.000 0.455 95 A N 0.368 123.218 122.820 0.049 0.000 1.845 95 A HA -0.098 4.222 4.320 0.001 0.000 0.215 95 A C 2.483 180.011 177.584 -0.094 0.000 1.195 95 A CA 2.110 53.932 52.037 -0.358 0.000 0.616 95 A CB -1.034 17.593 19.000 -0.621 0.000 0.832 95 A HN 0.580 nan 8.150 nan 0.000 0.443 96 A N -0.186 122.595 122.820 -0.065 0.000 1.948 96 A HA 0.065 4.385 4.320 0.001 0.000 0.220 96 A C 2.470 179.786 177.584 -0.448 0.000 1.177 96 A CA 2.401 54.374 52.037 -0.107 0.000 0.636 96 A CB -1.040 17.996 19.000 0.060 0.000 0.815 96 A HN 1.093 nan 8.150 nan 0.000 0.449 97 A N -0.189 122.445 122.820 -0.310 0.000 1.835 97 A HA -0.068 4.253 4.320 0.001 0.000 0.215 97 A C 2.191 179.770 177.584 -0.009 0.000 1.199 97 A CA 1.563 53.474 52.037 -0.211 0.000 0.615 97 A CB -0.750 18.335 19.000 0.142 0.000 0.838 97 A HN 0.470 nan 8.150 nan 0.000 0.444 98 L N -1.046 120.240 121.223 0.105 0.000 2.046 98 L HA -0.187 4.153 4.340 0.001 0.000 0.208 98 L C 2.599 179.574 176.870 0.175 0.000 1.077 98 L CA 1.267 56.215 54.840 0.180 0.000 0.747 98 L CB -0.586 41.631 42.059 0.264 0.000 0.896 98 L HN 0.486 nan 8.230 nan 0.000 0.432 99 L N -0.764 120.548 121.223 0.149 0.000 2.012 99 L HA -0.293 4.048 4.340 0.001 0.000 0.210 99 L C 2.479 179.402 176.870 0.088 0.000 1.073 99 L CA 1.872 56.721 54.840 0.014 0.000 0.748 99 L CB -0.899 41.075 42.059 -0.141 0.000 0.891 99 L HN 0.182 nan 8.230 nan 0.000 0.431 100 Y N -0.295 120.045 120.300 0.066 0.000 2.081 100 Y HA -0.329 4.222 4.550 0.001 0.000 0.280 100 Y C 2.451 178.323 175.900 -0.046 0.000 1.163 100 Y CA 2.407 60.447 58.100 -0.101 0.000 1.135 100 Y CB -0.585 37.573 38.460 -0.503 0.000 0.970 100 Y HN 0.342 nan 8.280 nan 0.000 0.498 101 L N 0.456 121.715 121.223 0.060 0.000 2.012 101 L HA -0.225 4.116 4.340 0.001 0.000 0.210 101 L C 2.192 179.011 176.870 -0.085 0.000 1.073 101 L CA 2.084 56.941 54.840 0.029 0.000 0.748 101 L CB -0.995 41.131 42.059 0.111 0.000 0.891 101 L HN 0.383 nan 8.230 nan 0.000 0.431 102 I N 0.142 120.669 120.570 -0.072 0.000 2.163 102 I HA -0.301 3.869 4.170 0.001 0.000 0.243 102 I C 2.617 178.586 176.117 -0.246 0.000 1.085 102 I CA 1.345 62.581 61.300 -0.107 0.000 1.347 102 I CB -0.786 37.175 38.000 -0.064 0.000 1.044 102 I HN 0.424 nan 8.210 nan 0.000 0.408 103 A N -0.273 122.292 122.820 -0.425 0.000 2.070 103 A HA -0.145 4.176 4.320 0.001 0.000 0.220 103 A C 2.349 179.402 177.584 -0.886 0.000 1.159 103 A CA 1.745 53.308 52.037 -0.791 0.000 0.656 103 A CB -0.504 17.770 19.000 -1.211 0.000 0.800 103 A HN 0.391 nan 8.150 nan 0.000 0.453 104 S N -0.673 114.723 115.700 -0.507 0.000 2.562 104 S HA 0.084 4.554 4.470 0.001 0.000 0.221 104 S C 1.837 176.410 174.600 -0.045 0.000 0.975 104 S CA 0.512 58.649 58.200 -0.105 0.000 0.918 104 S CB -0.091 63.069 63.200 -0.067 0.000 0.772 104 S HN 0.746 nan 8.310 nan 0.000 0.531 105 G N 1.336 110.079 108.800 -0.095 0.000 2.484 105 G HA2 -0.097 3.864 3.960 0.001 0.000 0.218 105 G HA3 -0.097 3.864 3.960 0.001 0.000 0.218 105 G C 0.534 175.422 174.900 -0.021 0.000 1.130 105 G CA 0.173 45.248 45.100 -0.041 0.000 0.784 105 G HN 0.367 nan 8.290 nan 0.000 0.543 106 K N 1.692 122.071 120.400 -0.035 0.000 2.262 106 K HA 0.276 4.596 4.320 0.001 0.000 0.282 106 K C 0.106 176.737 176.600 0.052 0.000 1.066 106 K CA -0.389 55.900 56.287 0.003 0.000 0.901 106 K CB 0.480 32.973 32.500 -0.011 0.000 1.089 106 K HN 0.032 nan 8.250 nan 0.000 0.476 107 T N 2.470 117.050 114.554 0.044 0.000 2.933 107 T HA 0.127 4.477 4.350 0.001 0.000 0.306 107 T C 1.013 175.753 174.700 0.066 0.000 1.045 107 T CA 1.453 63.584 62.100 0.052 0.000 1.143 107 T CB 0.020 68.906 68.868 0.031 0.000 1.003 107 T HN 0.916 nan 8.240 nan 0.000 0.540 108 G N 3.270 112.113 108.800 0.073 0.000 2.157 108 G HA2 -0.207 3.754 3.960 0.001 0.000 0.239 108 G HA3 -0.207 3.754 3.960 0.001 0.000 0.239 108 G C -0.084 174.878 174.900 0.103 0.000 0.982 108 G CA 0.013 45.151 45.100 0.064 0.000 0.650 108 G HN 1.025 nan 8.290 nan 0.000 0.527 109 F N 1.886 121.826 119.950 -0.016 0.000 2.399 109 F HA 0.654 5.181 4.527 0.001 0.000 0.342 109 F C -0.306 175.489 175.800 -0.010 0.000 1.106 109 F CA -1.203 56.787 58.000 -0.017 0.000 1.196 109 F CB 1.507 40.476 39.000 -0.052 0.000 1.163 109 F HN 0.002 nan 8.300 nan 0.000 0.547 110 D N 4.349 124.217 120.400 -0.886 0.000 2.478 110 D HA 0.384 5.025 4.640 0.001 0.000 0.240 110 D C 0.418 176.264 176.300 -0.758 0.000 1.364 110 D CA 0.104 53.632 54.000 -0.786 0.000 0.987 110 D CB 1.648 42.283 40.800 -0.275 0.000 1.328 110 D HN 0.708 nan 8.370 nan 0.000 0.584 111 A N 3.488 125.765 122.820 -0.906 0.000 1.859 111 A HA -0.082 4.239 4.320 0.001 0.000 0.217 111 A C 2.108 179.692 177.584 0.000 0.000 1.198 111 A CA 2.476 54.370 52.037 -0.238 0.000 0.629 111 A CB -0.776 18.220 19.000 -0.006 0.000 0.830 111 A HN 0.644 nan 8.150 nan 0.000 0.446 112 A N -0.454 122.340 122.820 -0.045 0.000 1.845 112 A HA 0.146 4.466 4.320 0.001 0.000 0.215 112 A C 2.598 180.244 177.584 0.103 0.000 1.195 112 A CA 2.635 54.679 52.037 0.012 0.000 0.616 112 A CB -1.358 17.637 19.000 -0.009 0.000 0.832 112 A HN 1.252 nan 8.150 nan 0.000 0.443 113 A N 0.401 123.256 122.820 0.058 0.000 1.849 113 A HA -0.211 4.110 4.320 0.001 0.000 0.217 113 A C 2.582 180.260 177.584 0.156 0.000 1.202 113 A CA 3.293 55.390 52.037 0.099 0.000 0.629 113 A CB -1.374 17.645 19.000 0.032 0.000 0.834 113 A HN 1.178 nan 8.150 nan 0.000 0.447 114 S N -1.859 113.916 115.700 0.126 0.000 2.383 114 S HA 0.218 4.689 4.470 0.001 0.000 0.229 114 S C 1.718 176.479 174.600 0.269 0.000 1.030 114 S CA 1.733 60.048 58.200 0.191 0.000 1.002 114 S CB -0.641 62.693 63.200 0.223 0.000 0.829 114 S HN 2.156 nan 8.310 nan 0.000 0.467 115 G N 0.041 109.022 108.800 0.301 0.000 2.201 115 G HA2 -0.252 3.708 3.960 0.001 0.000 0.212 115 G HA3 -0.252 3.708 3.960 0.001 0.000 0.212 115 G C 0.334 175.427 174.900 0.321 0.000 0.994 115 G CA -0.177 45.135 45.100 0.354 0.000 0.644 115 G HN 0.960 nan 8.290 nan 0.000 0.508 116 F N 0.144 120.195 119.950 0.169 0.000 3.021 116 F HA -0.121 4.406 4.527 0.001 0.000 0.256 116 F C 1.628 177.494 175.800 0.110 0.000 0.976 116 F CA 1.848 59.954 58.000 0.178 0.000 0.861 116 F CB -0.837 38.289 39.000 0.210 0.000 0.778 116 F HN 2.141 nan 8.300 nan 0.000 0.765 117 A N 0.198 123.053 122.820 0.058 0.000 2.791 117 A HA -0.197 4.124 4.320 0.001 0.000 0.292 117 A C 0.796 178.383 177.584 0.006 0.000 1.487 117 A CA 1.057 53.093 52.037 -0.002 0.000 0.760 117 A CB -1.936 16.985 19.000 -0.133 0.000 1.031 117 A HN 0.681 nan 8.150 nan 0.000 0.503 118 S N -0.634 115.106 115.700 0.067 0.000 2.669 118 S HA 0.526 4.996 4.470 0.001 0.000 0.270 118 S C 0.403 175.024 174.600 0.035 0.000 1.225 118 S CA -0.360 57.840 58.200 0.001 0.000 0.991 118 S CB 0.767 63.867 63.200 -0.167 0.000 0.987 118 S HN 0.684 nan 8.310 nan 0.000 0.552 119 N N -0.602 118.040 118.700 -0.097 0.000 2.456 119 N HA 0.706 5.446 4.740 0.001 0.000 0.296 119 N C 0.089 175.774 175.510 0.291 0.000 1.102 119 N CA -0.344 52.541 53.050 -0.276 0.000 0.924 119 N CB 1.549 39.221 38.487 -1.358 0.000 1.186 119 N HN 0.706 nan 8.380 nan 0.000 0.492 120 G N 0.212 109.294 108.800 0.470 0.000 2.706 120 G HA2 0.596 4.556 3.960 0.001 0.000 0.307 120 G HA3 0.596 4.556 3.960 0.001 0.000 0.307 120 G C -2.137 173.084 174.900 0.534 0.000 1.307 120 G CA -0.590 44.870 45.100 0.599 0.000 0.790 120 G HN 0.598 nan 8.290 nan 0.000 0.503 121 Y N -2.552 117.839 120.300 0.152 0.000 2.357 121 Y HA 0.573 5.123 4.550 0.001 0.000 0.319 121 Y C 0.171 176.051 175.900 -0.033 0.000 1.225 121 Y CA -0.937 57.177 58.100 0.023 0.000 1.095 121 Y CB 0.898 39.260 38.460 -0.164 0.000 1.302 121 Y HN 2.162 nan 8.280 nan 0.000 0.429 122 G N 3.561 112.410 108.800 0.083 0.000 3.177 122 G HA2 -0.009 3.951 3.960 0.001 0.000 0.682 122 G HA3 -0.009 3.951 3.960 0.001 0.000 0.682 122 G C 0.218 174.980 174.900 -0.230 0.000 1.002 122 G CA 0.452 45.533 45.100 -0.032 0.000 0.910 122 G HN 1.265 nan 8.290 nan 0.000 0.538 123 E N 0.232 120.279 120.200 -0.255 0.000 3.904 123 E HA -0.304 4.046 4.350 0.001 0.000 0.316 123 E C 0.960 177.127 176.600 -0.723 0.000 0.643 123 E CA 2.393 58.518 56.400 -0.457 0.000 1.129 123 E CB -0.725 28.643 29.700 -0.552 0.000 1.635 123 E HN 0.977 nan 8.360 nan 0.000 0.424 124 H N -1.702 117.135 119.070 -0.389 0.000 3.398 124 H HA 0.244 4.800 4.556 0.001 0.000 0.260 124 H C 0.079 175.245 175.328 -0.270 0.000 1.189 124 H CA 0.535 56.219 56.048 -0.608 0.000 1.145 124 H CB 0.754 29.937 29.762 -0.965 0.000 1.599 124 H HN 0.014 nan 8.280 nan 0.000 0.615 125 S N 2.188 117.878 115.700 -0.017 0.000 2.475 125 S HA 0.195 4.666 4.470 0.001 0.000 0.281 125 S C -1.580 173.072 174.600 0.086 0.000 1.198 125 S CA -1.301 56.956 58.200 0.094 0.000 1.063 125 S CB 1.506 64.813 63.200 0.178 0.000 0.972 125 S HN -0.102 nan 8.310 nan 0.000 0.486 126 P HA -0.072 nan 4.420 nan 0.000 0.217 126 P C 1.115 178.512 177.300 0.161 0.000 1.151 126 P CA 1.437 64.607 63.100 0.117 0.000 0.849 126 P CB -0.000 31.749 31.700 0.082 0.000 0.787 127 G N -2.540 106.396 108.800 0.228 0.000 3.126 127 G HA2 0.325 4.286 3.960 0.001 0.000 0.224 127 G HA3 0.325 4.286 3.960 0.001 0.000 0.224 127 G C 0.656 175.700 174.900 0.239 0.000 1.142 127 G CA 0.232 45.526 45.100 0.323 0.000 0.759 127 G HN 0.434 nan 8.290 nan 0.000 0.550 128 G N -0.214 108.700 108.800 0.189 0.000 2.351 128 G HA2 -0.289 3.672 3.960 0.001 0.000 0.297 128 G HA3 -0.289 3.672 3.960 0.001 0.000 0.297 128 G C -0.170 174.746 174.900 0.027 0.000 1.054 128 G CA -0.154 44.981 45.100 0.059 0.000 1.123 128 G HN 0.448 nan 8.290 nan 0.000 0.512 129 Y N 0.491 120.797 120.300 0.010 0.000 2.403 129 Y HA 0.568 5.118 4.550 0.000 0.000 0.323 129 Y C 1.491 177.409 175.900 0.031 0.000 1.226 129 Y CA -0.120 57.993 58.100 0.021 0.000 1.235 129 Y CB 1.351 39.830 38.460 0.031 0.000 1.248 129 Y HN 0.542 nan 8.280 nan 0.000 0.489 130 S N 1.502 117.291 115.700 0.148 0.000 2.587 130 S HA -0.037 4.434 4.470 0.001 0.000 0.260 130 S C 0.989 175.652 174.600 0.105 0.000 1.353 130 S CA -0.539 57.719 58.200 0.096 0.000 0.995 130 S CB 0.510 63.745 63.200 0.058 0.000 0.912 130 S HN 0.960 nan 8.310 nan 0.000 0.568 131 M N 0.709 120.336 119.600 0.045 0.000 2.288 131 M HA 0.013 4.494 4.480 0.001 0.000 0.266 131 M C 1.785 178.005 176.300 -0.133 0.000 1.072 131 M CA 0.995 56.187 55.300 -0.180 0.000 1.132 131 M CB -0.270 32.163 32.600 -0.278 0.000 1.386 131 M HN 0.774 nan 8.290 nan 0.000 0.432 132 L N -0.167 121.045 121.223 -0.018 0.000 2.079 132 L HA -0.167 4.173 4.340 0.001 0.000 0.210 132 L C 1.972 178.870 176.870 0.047 0.000 1.081 132 L CA 1.956 56.809 54.840 0.022 0.000 0.752 132 L CB -0.958 41.121 42.059 0.032 0.000 0.896 132 L HN 0.352 nan 8.230 nan 0.000 0.433 133 S N 0.367 116.112 115.700 0.074 0.000 2.345 133 S HA -0.055 4.416 4.470 0.001 0.000 0.219 133 S C 2.163 176.809 174.600 0.077 0.000 1.031 133 S CA 1.133 59.397 58.200 0.106 0.000 0.984 133 S CB -0.323 63.015 63.200 0.230 0.000 0.874 133 S HN 0.668 nan 8.310 nan 0.000 0.451 134 A N 1.505 124.372 122.820 0.079 0.000 1.917 134 A HA -0.133 4.188 4.320 0.001 0.000 0.219 134 A C 2.133 179.841 177.584 0.206 0.000 1.182 134 A CA 1.643 53.755 52.037 0.124 0.000 0.633 134 A CB -0.802 18.218 19.000 0.033 0.000 0.819 134 A HN 0.418 nan 8.150 nan 0.000 0.448 135 L N -0.048 121.307 121.223 0.219 0.000 1.976 135 L HA -0.118 4.222 4.340 0.001 0.000 0.209 135 L C 2.435 179.326 176.870 0.035 0.000 1.071 135 L CA 2.224 57.173 54.840 0.182 0.000 0.746 135 L CB -0.685 41.470 42.059 0.160 0.000 0.890 135 L HN 0.164 nan 8.230 nan 0.000 0.432 136 V N -0.847 119.089 119.914 0.036 0.000 2.287 136 V HA -0.303 3.818 4.120 0.001 0.000 0.248 136 V C 2.475 178.565 176.094 -0.007 0.000 1.053 136 V CA 1.760 64.067 62.300 0.011 0.000 1.027 136 V CB -0.801 31.034 31.823 0.020 0.000 0.646 136 V HN 0.386 nan 8.190 nan 0.000 0.447 137 V N -0.257 119.653 119.914 -0.007 0.000 2.214 137 V HA -0.297 3.824 4.120 0.001 0.000 0.245 137 V C 2.491 178.555 176.094 -0.049 0.000 1.047 137 V CA 2.335 64.612 62.300 -0.038 0.000 0.998 137 V CB -0.838 30.945 31.823 -0.066 0.000 0.633 137 V HN 0.502 nan 8.190 nan 0.000 0.446 138 E N -0.071 120.109 120.200 -0.033 0.000 2.114 138 E HA -0.269 4.081 4.350 0.001 0.000 0.199 138 E C 1.882 178.436 176.600 -0.077 0.000 1.008 138 E CA 1.623 57.990 56.400 -0.054 0.000 0.810 138 E CB -0.532 29.152 29.700 -0.027 0.000 0.739 138 E HN 0.421 nan 8.360 nan 0.000 0.456 139 L N -0.653 120.524 121.223 -0.077 0.000 1.961 139 L HA -0.181 4.159 4.340 0.001 0.000 0.210 139 L C 2.298 179.143 176.870 -0.042 0.000 1.072 139 L CA 1.563 56.364 54.840 -0.066 0.000 0.749 139 L CB -0.787 41.239 42.059 -0.056 0.000 0.889 139 L HN 0.083 nan 8.230 nan 0.000 0.432 140 V N -0.174 119.719 119.914 -0.034 0.000 2.252 140 V HA -0.359 3.762 4.120 0.001 0.000 0.249 140 V C 2.548 178.629 176.094 -0.022 0.000 1.056 140 V CA 2.272 64.557 62.300 -0.024 0.000 1.022 140 V CB -0.739 31.071 31.823 -0.021 0.000 0.641 140 V HN 0.447 nan 8.190 nan 0.000 0.445 141 L N -0.197 121.001 121.223 -0.042 0.000 2.012 141 L HA -0.186 4.155 4.340 0.001 0.000 0.210 141 L C 2.685 179.553 176.870 -0.004 0.000 1.073 141 L CA 1.878 56.689 54.840 -0.048 0.000 0.748 141 L CB -0.869 41.119 42.059 -0.117 0.000 0.891 141 L HN 0.317 nan 8.230 nan 0.000 0.431 142 S N 0.028 115.718 115.700 -0.017 0.000 2.365 142 S HA -0.250 4.220 4.470 0.001 0.000 0.225 142 S C 2.173 176.811 174.600 0.064 0.000 1.039 142 S CA 1.422 59.645 58.200 0.038 0.000 1.033 142 S CB -0.414 62.781 63.200 -0.008 0.000 0.887 142 S HN 0.519 nan 8.310 nan 0.000 0.447 143 A N 1.673 124.500 122.820 0.012 0.000 1.834 143 A HA 0.008 4.328 4.320 0.001 0.000 0.216 143 A C 2.434 180.019 177.584 0.001 0.000 1.203 143 A CA 1.970 54.001 52.037 -0.011 0.000 0.621 143 A CB -1.733 17.254 19.000 -0.020 0.000 0.841 143 A HN 0.529 nan 8.150 nan 0.000 0.446 144 G N -1.207 107.606 108.800 0.022 0.000 2.547 144 G HA2 -0.344 3.616 3.960 0.001 0.000 0.221 144 G HA3 -0.344 3.616 3.960 0.001 0.000 0.221 144 G C 1.457 176.408 174.900 0.085 0.000 1.140 144 G CA 1.480 46.603 45.100 0.037 0.000 0.760 144 G HN 0.466 nan 8.290 nan 0.000 0.583 145 F N 0.745 120.657 119.950 -0.063 0.000 2.126 145 F HA -0.014 4.513 4.527 0.001 0.000 0.299 145 F C 2.352 178.113 175.800 -0.065 0.000 1.096 145 F CA 0.807 58.773 58.000 -0.058 0.000 1.255 145 F CB -0.239 38.725 39.000 -0.060 0.000 0.997 145 F HN 0.024 nan 8.300 nan 0.000 0.479 146 L N -0.210 120.937 121.223 -0.126 0.000 2.109 146 L HA -0.131 4.210 4.340 0.001 0.000 0.207 146 L C 2.413 179.123 176.870 -0.267 0.000 1.086 146 L CA 1.183 55.870 54.840 -0.254 0.000 0.760 146 L CB -1.501 40.436 42.059 -0.203 0.000 0.910 146 L HN 0.308 nan 8.230 nan 0.000 0.437 147 L N -0.446 120.648 121.223 -0.216 0.000 2.017 147 L HA -0.130 4.210 4.340 0.001 0.000 0.208 147 L C 2.424 179.154 176.870 -0.233 0.000 1.073 147 L CA 1.699 56.403 54.840 -0.227 0.000 0.745 147 L CB -1.018 40.991 42.059 -0.084 0.000 0.894 147 L HN -0.044 nan 8.230 nan 0.000 0.432 148 V N 0.143 119.974 119.914 -0.139 0.000 2.469 148 V HA -0.307 3.813 4.120 0.001 0.000 0.251 148 V C 2.603 178.594 176.094 -0.172 0.000 1.064 148 V CA 2.168 64.402 62.300 -0.110 0.000 1.066 148 V CB -0.492 31.324 31.823 -0.012 0.000 0.667 148 V HN 0.485 nan 8.190 nan 0.000 0.461 149 I N -0.981 119.447 120.570 -0.236 0.000 2.202 149 I HA -0.219 3.952 4.170 0.001 0.000 0.242 149 I C 2.490 178.491 176.117 -0.194 0.000 1.091 149 I CA 1.498 62.655 61.300 -0.239 0.000 1.368 149 I CB -0.538 37.272 38.000 -0.318 0.000 1.058 149 I HN 0.338 nan 8.210 nan 0.000 0.410 150 H N 0.670 119.477 119.070 -0.439 0.000 2.321 150 H HA -0.079 4.478 4.556 0.001 0.000 0.300 150 H C 2.337 177.211 175.328 -0.757 0.000 1.087 150 H CA 1.521 57.221 56.048 -0.581 0.000 1.319 150 H CB -0.926 28.379 29.762 -0.763 0.000 1.379 150 H HN 0.290 nan 8.280 nan 0.000 0.501 151 G N -0.138 108.177 108.800 -0.808 0.000 2.422 151 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 151 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 151 G C 1.839 176.683 174.900 -0.093 0.000 1.146 151 G CA 0.934 45.788 45.100 -0.410 0.000 0.769 151 G HN 0.545 nan 8.290 nan 0.000 0.547 152 A N 0.434 123.188 122.820 -0.109 0.000 2.066 152 A HA 0.128 4.448 4.320 0.001 0.000 0.218 152 A C 2.388 179.961 177.584 -0.018 0.000 1.157 152 A CA 2.128 54.147 52.037 -0.031 0.000 0.670 152 A CB -0.440 18.538 19.000 -0.037 0.000 0.804 152 A HN 0.481 nan 8.150 nan 0.000 0.453 153 T N -2.832 111.682 114.554 -0.067 0.000 3.069 153 T HA 0.109 4.460 4.350 0.001 0.000 0.252 153 T C 0.318 175.021 174.700 0.005 0.000 1.053 153 T CA 0.000 62.073 62.100 -0.046 0.000 0.964 153 T CB -0.196 68.609 68.868 -0.105 0.000 1.005 153 T HN 0.280 nan 8.240 nan 0.000 0.532 154 D N 2.861 123.301 120.400 0.066 0.000 2.455 154 D HA 0.012 4.653 4.640 0.001 0.000 0.241 154 D C 1.341 177.720 176.300 0.131 0.000 1.138 154 D CA -0.059 54.050 54.000 0.181 0.000 0.877 154 D CB 1.239 42.244 40.800 0.341 0.000 1.187 154 D HN 0.469 nan 8.370 nan 0.000 0.451 155 K N 2.742 123.184 120.400 0.070 0.000 2.362 155 K HA -0.182 4.139 4.320 0.001 0.000 0.202 155 K C 1.253 177.685 176.600 -0.279 0.000 1.045 155 K CA 1.243 57.449 56.287 -0.134 0.000 0.936 155 K CB -0.270 32.074 32.500 -0.260 0.000 0.747 155 K HN 0.323 nan 8.250 nan 0.000 0.467 156 F N 1.308 121.295 119.950 0.061 0.000 2.727 156 F HA 0.288 4.815 4.527 0.001 0.000 0.302 156 F C 1.215 177.052 175.800 0.061 0.000 1.097 156 F CA -0.483 57.551 58.000 0.057 0.000 1.330 156 F CB 0.289 39.320 39.000 0.052 0.000 1.084 156 F HN 0.022 nan 8.300 nan 0.000 0.578 157 A N 0.356 123.287 122.820 0.185 0.000 2.286 157 A HA 0.530 4.850 4.320 0.001 0.000 0.286 157 A C -2.149 175.512 177.584 0.129 0.000 1.097 157 A CA -1.483 50.639 52.037 0.141 0.000 0.821 157 A CB -0.385 18.686 19.000 0.118 0.000 1.076 157 A HN -0.061 nan 8.150 nan 0.000 0.490 158 P HA 0.203 nan 4.420 nan 0.000 0.258 158 P C -0.273 177.241 177.300 0.357 0.000 1.187 158 P CA 0.611 63.846 63.100 0.226 0.000 0.767 158 P CB 0.301 32.040 31.700 0.065 0.000 0.770 159 A N 3.886 126.865 122.820 0.264 0.000 2.492 159 A HA 0.449 4.769 4.320 0.001 0.000 0.254 159 A C 1.643 179.293 177.584 0.109 0.000 1.091 159 A CA 0.651 52.786 52.037 0.162 0.000 0.768 159 A CB -0.865 18.186 19.000 0.085 0.000 1.028 159 A HN 0.859 nan 8.150 nan 0.000 0.498 160 G N 1.273 110.115 108.800 0.070 0.000 2.253 160 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 160 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 160 G C 0.673 175.586 174.900 0.020 0.000 0.998 160 G CA 0.773 45.885 45.100 0.019 0.000 0.621 160 G HN 0.689 nan 8.290 nan 0.000 0.524 161 F N 1.672 121.704 119.950 0.136 0.000 2.325 161 F HA 0.338 4.865 4.527 0.000 0.000 0.299 161 F C 2.956 178.773 175.800 0.028 0.000 1.090 161 F CA 1.636 59.713 58.000 0.129 0.000 1.392 161 F CB -0.498 38.559 39.000 0.095 0.000 1.053 161 F HN 0.357 nan 8.300 nan 0.000 0.521 162 A N 1.128 124.026 122.820 0.131 0.000 1.916 162 A HA -0.300 4.021 4.320 0.001 0.000 0.224 162 A C -0.013 177.512 177.584 -0.100 0.000 1.366 162 A CA 2.609 54.650 52.037 0.006 0.000 0.692 162 A CB -2.198 16.781 19.000 -0.034 0.000 0.841 162 A HN 0.247 nan 8.150 nan 0.000 0.480 163 P HA -0.161 nan 4.420 nan 0.000 0.216 163 P C 1.377 178.521 177.300 -0.259 0.000 1.150 163 P CA 1.347 64.136 63.100 -0.517 0.000 0.843 163 P CB -0.158 30.639 31.700 -1.506 0.000 0.787 164 I N -1.125 119.383 120.570 -0.102 0.000 2.252 164 I HA -0.233 3.938 4.170 0.001 0.000 0.245 164 I C 2.313 178.498 176.117 0.115 0.000 1.102 164 I CA 1.425 62.803 61.300 0.131 0.000 1.385 164 I CB -0.841 37.339 38.000 0.300 0.000 1.064 164 I HN -0.068 nan 8.210 nan 0.000 0.414 165 A N 1.432 124.313 122.820 0.101 0.000 1.841 165 A HA -0.153 4.167 4.320 0.001 0.000 0.214 165 A C 2.292 179.932 177.584 0.093 0.000 1.195 165 A CA 1.442 53.533 52.037 0.090 0.000 0.611 165 A CB -0.885 18.157 19.000 0.071 0.000 0.835 165 A HN 0.337 nan 8.150 nan 0.000 0.443 166 I N -0.121 120.486 120.570 0.061 0.000 2.264 166 I HA -0.234 3.936 4.170 0.001 0.000 0.248 166 I C 2.637 178.901 176.117 0.245 0.000 1.111 166 I CA 1.162 62.531 61.300 0.115 0.000 1.382 166 I CB -0.668 37.331 38.000 -0.002 0.000 1.060 166 I HN 0.427 nan 8.210 nan 0.000 0.418 167 G N 1.050 109.949 108.800 0.165 0.000 2.404 167 G HA2 -0.154 3.807 3.960 0.001 0.000 0.215 167 G HA3 -0.154 3.807 3.960 0.001 0.000 0.215 167 G C 1.672 176.666 174.900 0.156 0.000 1.174 167 G CA 0.310 45.518 45.100 0.181 0.000 0.780 167 G HN 0.276 nan 8.290 nan 0.000 0.537 168 L N 0.748 122.051 121.223 0.134 0.000 2.362 168 L HA 0.032 4.373 4.340 0.001 0.000 0.219 168 L C 3.256 180.189 176.870 0.106 0.000 1.134 168 L CA 0.562 55.467 54.840 0.109 0.000 0.807 168 L CB -0.235 41.885 42.059 0.102 0.000 0.927 168 L HN 0.323 nan 8.230 nan 0.000 0.447 169 A N 0.018 122.929 122.820 0.152 0.000 1.897 169 A HA -0.176 4.145 4.320 0.001 0.000 0.215 169 A C 2.142 179.761 177.584 0.058 0.000 1.181 169 A CA 1.168 53.306 52.037 0.169 0.000 0.620 169 A CB -0.470 18.734 19.000 0.340 0.000 0.821 169 A HN 0.295 nan 8.150 nan 0.000 0.443 170 L N -0.291 120.951 121.223 0.031 0.000 2.217 170 L HA -0.032 4.309 4.340 0.001 0.000 0.211 170 L C 2.301 179.187 176.870 0.027 0.000 1.107 170 L CA 2.353 57.101 54.840 -0.153 0.000 0.783 170 L CB -0.794 41.208 42.059 -0.095 0.000 0.919 170 L HN 0.352 nan 8.230 nan 0.000 0.442 171 T N -0.695 113.888 114.554 0.048 0.000 2.851 171 T HA -0.102 4.249 4.350 0.001 0.000 0.262 171 T C 1.739 176.470 174.700 0.052 0.000 1.043 171 T CA 1.251 63.383 62.100 0.053 0.000 1.140 171 T CB -0.226 68.674 68.868 0.052 0.000 0.872 171 T HN 0.268 nan 8.240 nan 0.000 0.446 172 L N 1.468 122.711 121.223 0.034 0.000 2.042 172 L HA 0.031 4.372 4.340 0.001 0.000 0.210 172 L C 2.057 178.914 176.870 -0.021 0.000 1.076 172 L CA 1.568 56.418 54.840 0.017 0.000 0.749 172 L CB -0.788 41.285 42.059 0.024 0.000 0.893 172 L HN 0.267 nan 8.230 nan 0.000 0.432 173 I N -0.927 119.603 120.570 -0.067 0.000 2.179 173 I HA -0.327 3.844 4.170 0.001 0.000 0.242 173 I C 2.308 178.308 176.117 -0.194 0.000 1.088 173 I CA 1.491 62.692 61.300 -0.165 0.000 1.357 173 I CB -0.512 37.304 38.000 -0.306 0.000 1.051 173 I HN 0.366 nan 8.210 nan 0.000 0.409 174 H N 0.345 119.289 119.070 -0.209 0.000 2.491 174 H HA -0.028 4.529 4.556 0.001 0.000 0.290 174 H C 2.104 177.350 175.328 -0.137 0.000 1.050 174 H CA 1.017 56.939 56.048 -0.209 0.000 1.309 174 H CB -0.006 29.648 29.762 -0.180 0.000 1.392 174 H HN 0.253 nan 8.280 nan 0.000 0.554 175 L N -0.354 120.887 121.223 0.029 0.000 2.313 175 L HA -0.035 4.306 4.340 0.001 0.000 0.214 175 L C 1.416 178.273 176.870 -0.020 0.000 1.119 175 L CA 0.794 55.649 54.840 0.025 0.000 0.809 175 L CB -0.027 42.054 42.059 0.037 0.000 0.933 175 L HN 0.333 nan 8.230 nan 0.000 0.449 176 I N -1.475 119.056 120.570 -0.066 0.000 3.265 176 I HA -0.045 4.126 4.170 0.001 0.000 0.282 176 I C 1.022 177.049 176.117 -0.150 0.000 1.207 176 I CA 0.472 61.720 61.300 -0.086 0.000 1.449 176 I CB 0.205 38.156 38.000 -0.082 0.000 1.121 176 I HN 0.162 nan 8.210 nan 0.000 0.442 177 S N -0.555 115.017 115.700 -0.212 0.000 2.794 177 S HA 0.450 4.920 4.470 0.001 0.000 0.244 177 S C 0.675 175.071 174.600 -0.341 0.000 1.045 177 S CA -0.492 57.546 58.200 -0.270 0.000 1.114 177 S CB -0.325 62.721 63.200 -0.258 0.000 1.085 177 S HN 0.194 nan 8.310 nan 0.000 0.488 178 I N 0.883 121.223 120.570 -0.385 0.000 2.731 178 I HA 0.130 4.300 4.170 0.001 0.000 0.260 178 I C -1.195 174.605 176.117 -0.529 0.000 1.138 178 I CA -0.693 60.291 61.300 -0.526 0.000 1.461 178 I CB -0.613 36.908 38.000 -0.799 0.000 1.128 178 I HN 0.227 nan 8.210 nan 0.000 0.438 179 P HA -0.093 nan 4.420 nan 0.000 0.218 179 P C 1.773 178.910 177.300 -0.270 0.000 1.149 179 P CA 1.092 64.055 63.100 -0.229 0.000 0.817 179 P CB 0.172 31.821 31.700 -0.085 0.000 0.785 180 V N -0.423 119.219 119.914 -0.454 0.000 2.261 180 V HA -0.130 3.990 4.120 0.001 0.000 0.235 180 V C 2.223 178.245 176.094 -0.120 0.000 1.044 180 V CA 2.693 64.696 62.300 -0.495 0.000 1.007 180 V CB -1.692 29.839 31.823 -0.487 0.000 0.647 180 V HN 0.197 nan 8.190 nan 0.000 0.462 181 T N -3.914 110.591 114.554 -0.080 0.000 3.044 181 T HA 0.209 4.559 4.350 0.001 0.000 0.260 181 T C 0.881 175.532 174.700 -0.082 0.000 1.019 181 T CA 0.609 62.755 62.100 0.077 0.000 0.921 181 T CB -0.189 68.839 68.868 0.266 0.000 1.053 181 T HN 0.422 nan 8.240 nan 0.000 0.533 182 N N 0.395 118.979 118.700 -0.193 0.000 2.967 182 N HA -0.180 4.560 4.740 0.001 0.000 0.241 182 N C -0.673 174.628 175.510 -0.349 0.000 0.983 182 N CA 1.074 53.976 53.050 -0.247 0.000 0.918 182 N CB -2.164 36.245 38.487 -0.129 0.000 1.109 182 N HN 0.625 nan 8.380 nan 0.000 0.567 183 T N -1.262 113.053 114.554 -0.397 0.000 0.659 183 T HA -0.182 4.168 4.350 0.001 0.000 0.761 183 T C 0.592 174.915 174.700 -0.627 0.000 0.991 183 T CA 1.123 62.883 62.100 -0.566 0.000 4.013 183 T CB -1.032 67.302 68.868 -0.890 0.000 2.266 183 T HN 0.535 nan 8.240 nan 0.000 0.391 184 S N 1.643 117.039 115.700 -0.506 0.000 2.885 184 S HA 0.407 4.877 4.470 0.001 0.000 0.172 184 S C 1.506 175.893 174.600 -0.354 0.000 0.703 184 S CA 0.742 58.672 58.200 -0.450 0.000 0.820 184 S CB 0.213 63.144 63.200 -0.449 0.000 0.766 184 S HN 1.587 nan 8.310 nan 0.000 0.605 185 V N 2.348 122.133 119.914 -0.216 0.000 3.525 185 V HA -0.140 3.981 4.120 0.001 0.000 0.200 185 V C -0.306 175.702 176.094 -0.145 0.000 0.451 185 V CA 1.253 63.446 62.300 -0.179 0.000 1.037 185 V CB -2.312 29.343 31.823 -0.280 0.000 1.164 185 V HN 0.753 nan 8.190 nan 0.000 1.195 186 N N -1.337 117.264 118.700 -0.166 0.000 2.812 186 N HA 0.273 5.014 4.740 0.001 0.000 0.262 186 N C -1.857 173.502 175.510 -0.251 0.000 1.241 186 N CA -0.994 51.961 53.050 -0.159 0.000 0.854 186 N CB 2.404 40.831 38.487 -0.099 0.000 1.506 186 N HN -0.094 nan 8.380 nan 0.000 0.576 187 P HA -0.066 nan 4.420 nan 0.000 0.215 187 P C 1.051 177.953 177.300 -0.662 0.000 1.153 187 P CA 1.605 64.154 63.100 -0.917 0.000 0.853 187 P CB 0.383 31.019 31.700 -1.774 0.000 0.788 188 A N -0.433 122.147 122.820 -0.399 0.000 1.969 188 A HA -0.183 4.138 4.320 0.001 0.000 0.218 188 A C 2.390 179.963 177.584 -0.018 0.000 1.169 188 A CA 1.160 53.131 52.037 -0.110 0.000 0.635 188 A CB -0.967 18.018 19.000 -0.025 0.000 0.810 188 A HN -0.003 nan 8.150 nan 0.000 0.445 189 R N 0.104 120.577 120.500 -0.045 0.000 2.062 189 R HA -0.077 4.263 4.340 0.001 0.000 0.231 189 R C 2.194 178.489 176.300 -0.008 0.000 1.136 189 R CA 1.853 57.955 56.100 0.003 0.000 0.948 189 R CB -0.546 29.762 30.300 0.012 0.000 0.845 189 R HN 0.454 nan 8.270 nan 0.000 0.430 190 S N 0.219 115.879 115.700 -0.066 0.000 2.370 190 S HA -0.129 4.342 4.470 0.001 0.000 0.226 190 S C 1.887 176.531 174.600 0.074 0.000 1.033 190 S CA 1.983 60.156 58.200 -0.046 0.000 1.011 190 S CB -0.344 62.825 63.200 -0.052 0.000 0.852 190 S HN 0.493 nan 8.310 nan 0.000 0.457 191 T N 2.485 117.117 114.554 0.129 0.000 2.674 191 T HA -0.076 4.275 4.350 0.001 0.000 0.265 191 T C 2.194 177.014 174.700 0.200 0.000 1.039 191 T CA 1.274 63.510 62.100 0.228 0.000 1.150 191 T CB -0.735 68.332 68.868 0.331 0.000 0.864 191 T HN 0.469 nan 8.240 nan 0.000 0.427 192 A N 1.725 124.660 122.820 0.193 0.000 1.870 192 A HA -0.188 4.133 4.320 0.001 0.000 0.219 192 A C 2.677 180.493 177.584 0.388 0.000 1.224 192 A CA 2.874 55.065 52.037 0.256 0.000 0.650 192 A CB -1.374 17.724 19.000 0.165 0.000 0.836 192 A HN 0.524 nan 8.150 nan 0.000 0.454 193 V N -2.476 117.609 119.914 0.285 0.000 2.548 193 V HA 0.069 4.190 4.120 0.001 0.000 0.249 193 V C 2.628 178.951 176.094 0.382 0.000 1.055 193 V CA 1.577 64.132 62.300 0.425 0.000 1.065 193 V CB -1.689 30.208 31.823 0.122 0.000 0.681 193 V HN 0.621 nan 8.190 nan 0.000 0.462 194 A N 1.395 124.318 122.820 0.173 0.000 1.865 194 A HA -0.165 4.156 4.320 0.001 0.000 0.217 194 A C 2.209 179.804 177.584 0.019 0.000 1.191 194 A CA 2.421 54.476 52.037 0.030 0.000 0.623 194 A CB -0.818 18.202 19.000 0.034 0.000 0.826 194 A HN 0.553 nan 8.150 nan 0.000 0.444 195 I N -1.676 118.931 120.570 0.062 0.000 2.236 195 I HA -0.312 3.859 4.170 0.001 0.000 0.249 195 I C 2.036 177.967 176.117 -0.311 0.000 1.102 195 I CA 1.585 62.809 61.300 -0.127 0.000 1.365 195 I CB -0.395 37.499 38.000 -0.177 0.000 1.051 195 I HN 0.334 nan 8.210 nan 0.000 0.420 196 F N 0.151 120.049 119.950 -0.088 0.000 2.615 196 F HA -0.096 4.432 4.527 0.001 0.000 0.297 196 F C 2.534 178.198 175.800 -0.226 0.000 1.124 196 F CA 0.812 58.655 58.000 -0.262 0.000 1.451 196 F CB -0.383 38.354 39.000 -0.439 0.000 1.103 196 F HN 0.111 nan 8.300 nan 0.000 0.569 197 Q N 0.323 120.116 119.800 -0.011 0.000 2.331 197 Q HA 0.157 4.497 4.340 0.001 0.000 0.203 197 Q C 2.118 177.994 176.000 -0.207 0.000 0.944 197 Q CA 1.314 57.038 55.803 -0.132 0.000 0.892 197 Q CB -0.041 28.540 28.738 -0.261 0.000 0.983 197 Q HN 0.342 nan 8.270 nan 0.000 0.482 198 G N 0.058 108.737 108.800 -0.202 0.000 5.186 198 G HA2 -0.466 3.495 3.960 0.001 0.000 0.291 198 G HA3 -0.466 3.495 3.960 0.001 0.000 0.291 198 G C 0.817 175.611 174.900 -0.178 0.000 1.394 198 G CA 0.678 45.670 45.100 -0.180 0.000 1.121 198 G HN 0.812 nan 8.290 nan 0.000 0.802 199 G N -0.062 108.623 108.800 -0.191 0.000 2.311 199 G HA2 0.178 4.139 3.960 0.001 0.000 0.274 199 G HA3 0.178 4.139 3.960 0.001 0.000 0.274 199 G C 1.421 176.189 174.900 -0.220 0.000 1.511 199 G CA 1.511 46.532 45.100 -0.131 0.000 1.041 199 G HN 1.323 nan 8.290 nan 0.000 0.527 200 W N 0.014 121.274 121.300 -0.065 0.000 2.264 200 W HA -0.242 4.418 4.660 0.000 0.000 0.293 200 W C 2.013 178.442 176.519 -0.150 0.000 1.225 200 W CA 1.683 58.938 57.345 -0.150 0.000 1.220 200 W CB -1.383 27.824 29.460 -0.421 0.000 1.134 200 W HN 0.405 nan 8.180 nan 0.000 0.544 201 A N 1.676 123.863 122.820 -1.055 0.000 1.940 201 A HA -0.132 4.189 4.320 0.001 0.000 0.219 201 A C 2.361 179.837 177.584 -0.181 0.000 1.176 201 A CA 2.107 53.656 52.037 -0.814 0.000 0.631 201 A CB -0.971 17.495 19.000 -0.890 0.000 0.814 201 A HN 0.412 nan 8.150 nan 0.000 0.446 202 L N -1.580 119.571 121.223 -0.121 0.000 2.270 202 L HA -0.029 4.311 4.340 0.001 0.000 0.210 202 L C 2.418 179.367 176.870 0.133 0.000 1.104 202 L CA 1.061 55.919 54.840 0.029 0.000 0.804 202 L CB -0.449 41.608 42.059 -0.003 0.000 0.937 202 L HN 0.342 nan 8.230 nan 0.000 0.450 203 E N 0.683 120.961 120.200 0.131 0.000 2.204 203 E HA -0.203 4.147 4.350 0.001 0.000 0.195 203 E C 1.744 178.551 176.600 0.345 0.000 0.990 203 E CA 1.245 57.782 56.400 0.227 0.000 0.821 203 E CB 0.160 29.991 29.700 0.219 0.000 0.750 203 E HN 0.471 nan 8.360 nan 0.000 0.477 204 Q N -1.059 118.911 119.800 0.283 0.000 2.217 204 Q HA 0.112 4.452 4.340 0.001 0.000 0.217 204 Q C 1.467 177.522 176.000 0.092 0.000 0.844 204 Q CA -0.226 55.703 55.803 0.210 0.000 0.957 204 Q CB 0.366 29.205 28.738 0.169 0.000 1.127 204 Q HN 0.164 nan 8.270 nan 0.000 0.503 205 L N 2.355 123.726 121.223 0.248 0.000 2.064 205 L HA -0.219 4.122 4.340 0.001 0.000 0.216 205 L C 2.109 179.158 176.870 0.298 0.000 1.077 205 L CA 2.077 57.112 54.840 0.324 0.000 0.766 205 L CB -0.930 41.306 42.059 0.296 0.000 0.890 205 L HN 0.558 nan 8.230 nan 0.000 0.435 206 W N -1.117 120.367 121.300 0.307 0.000 2.321 206 W HA -0.333 4.328 4.660 0.001 0.000 0.306 206 W C 2.224 178.906 176.519 0.271 0.000 1.217 206 W CA 1.161 58.652 57.345 0.243 0.000 1.257 206 W CB -1.971 27.576 29.460 0.145 0.000 1.145 206 W HN 0.283 nan 8.180 nan 0.000 0.509 207 F N 1.873 120.871 119.950 -1.586 0.000 2.087 207 F HA -0.178 4.349 4.527 0.001 0.000 0.299 207 F C 1.267 176.608 175.800 -0.766 0.000 1.100 207 F CA 1.495 58.500 58.000 -1.659 0.000 1.226 207 F CB -0.997 36.944 39.000 -1.765 0.000 0.983 207 F HN -0.267 nan 8.300 nan 0.000 0.479 208 F N -1.064 118.818 119.950 -0.114 0.000 2.833 208 F HA 0.139 4.667 4.527 0.001 0.000 0.327 208 F C 0.322 176.132 175.800 0.016 0.000 1.184 208 F CA 0.006 57.948 58.000 -0.096 0.000 1.328 208 F CB -0.929 38.075 39.000 0.006 0.000 1.440 208 F HN 0.102 nan 8.300 nan 0.000 0.569 209 W N -2.305 118.989 121.300 -0.011 0.000 1.767 209 W HA 0.071 4.731 4.660 0.001 0.000 0.154 209 W C 1.420 177.955 176.519 0.027 0.000 0.743 209 W CA 0.136 57.514 57.345 0.054 0.000 0.867 209 W CB 0.158 29.687 29.460 0.115 0.000 0.673 209 W HN -0.146 nan 8.180 nan 0.000 0.612 210 V N -0.141 119.914 119.914 0.235 0.000 2.391 210 V HA -0.087 4.033 4.120 0.001 0.000 0.237 210 V C 1.601 177.683 176.094 -0.021 0.000 1.046 210 V CA 2.144 64.537 62.300 0.155 0.000 1.053 210 V CB -0.670 31.297 31.823 0.240 0.000 0.704 210 V HN -0.123 nan 8.190 nan 0.000 0.475 211 V N 1.338 121.095 119.914 -0.262 0.000 2.278 211 V HA -0.194 3.927 4.120 0.001 0.000 0.251 211 V C 0.231 176.210 176.094 -0.192 0.000 1.062 211 V CA 3.058 65.148 62.300 -0.349 0.000 1.038 211 V CB -2.367 28.972 31.823 -0.808 0.000 0.646 211 V HN 0.500 nan 8.190 nan 0.000 0.447 212 P HA -0.111 nan 4.420 nan 0.000 0.215 212 P C 1.835 179.120 177.300 -0.026 0.000 1.157 212 P CA 1.549 64.603 63.100 -0.077 0.000 0.868 212 P CB -0.075 31.584 31.700 -0.070 0.000 0.788 213 I N -1.598 118.981 120.570 0.014 0.000 2.546 213 I HA -0.148 4.022 4.170 0.001 0.000 0.255 213 I C 2.068 178.220 176.117 0.058 0.000 1.163 213 I CA 0.938 62.273 61.300 0.059 0.000 1.457 213 I CB -0.592 37.488 38.000 0.134 0.000 1.092 213 I HN -0.167 nan 8.210 nan 0.000 0.434 214 V N 1.284 121.218 119.914 0.035 0.000 2.270 214 V HA -0.181 3.939 4.120 0.001 0.000 0.245 214 V C 2.685 178.784 176.094 0.007 0.000 1.043 214 V CA 2.242 64.559 62.300 0.029 0.000 1.014 214 V CB -1.398 30.430 31.823 0.007 0.000 0.645 214 V HN 0.537 nan 8.190 nan 0.000 0.447 215 G N 0.024 108.814 108.800 -0.017 0.000 2.422 215 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 215 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 215 G C 1.625 176.515 174.900 -0.017 0.000 1.146 215 G CA 0.970 46.056 45.100 -0.022 0.000 0.769 215 G HN 0.596 nan 8.290 nan 0.000 0.547 216 G N 0.923 109.721 108.800 -0.005 0.000 2.422 216 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 216 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 216 G C 1.745 176.625 174.900 -0.033 0.000 1.146 216 G CA 0.780 45.872 45.100 -0.013 0.000 0.769 216 G HN 0.458 nan 8.290 nan 0.000 0.547 217 I N 0.330 120.902 120.570 0.004 0.000 2.353 217 I HA -0.038 4.132 4.170 0.001 0.000 0.248 217 I C 2.567 178.659 176.117 -0.042 0.000 1.119 217 I CA 0.516 61.817 61.300 0.002 0.000 1.417 217 I CB -0.117 37.922 38.000 0.065 0.000 1.078 217 I HN 0.143 nan 8.210 nan 0.000 0.421 218 I N 0.710 121.261 120.570 -0.032 0.000 2.226 218 I HA -0.201 3.970 4.170 0.001 0.000 0.245 218 I C 2.659 178.736 176.117 -0.067 0.000 1.100 218 I CA 1.625 62.901 61.300 -0.040 0.000 1.374 218 I CB -0.855 37.129 38.000 -0.026 0.000 1.057 218 I HN 0.244 nan 8.210 nan 0.000 0.413 219 G N 0.483 109.232 108.800 -0.085 0.000 2.402 219 G HA2 -0.159 3.801 3.960 0.001 0.000 0.216 219 G HA3 -0.159 3.801 3.960 0.001 0.000 0.216 219 G C 1.725 176.481 174.900 -0.239 0.000 1.162 219 G CA 0.793 45.817 45.100 -0.127 0.000 0.777 219 G HN 0.486 nan 8.290 nan 0.000 0.539 220 G N 1.101 109.717 108.800 -0.307 0.000 2.459 220 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 220 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 220 G C 1.795 176.553 174.900 -0.237 0.000 1.183 220 G CA 0.836 45.633 45.100 -0.504 0.000 0.776 220 G HN 0.410 nan 8.290 nan 0.000 0.552 221 L N 0.384 121.526 121.223 -0.135 0.000 2.131 221 L HA -0.043 4.297 4.340 0.001 0.000 0.210 221 L C 2.801 179.639 176.870 -0.054 0.000 1.092 221 L CA 0.208 54.997 54.840 -0.084 0.000 0.759 221 L CB -0.485 41.526 42.059 -0.079 0.000 0.903 221 L HN 0.111 nan 8.230 nan 0.000 0.435 222 I N -0.500 120.038 120.570 -0.053 0.000 2.208 222 I HA -0.350 3.820 4.170 0.001 0.000 0.245 222 I C 2.483 178.609 176.117 0.016 0.000 1.097 222 I CA 1.968 63.255 61.300 -0.021 0.000 1.363 222 I CB -0.778 37.212 38.000 -0.017 0.000 1.051 222 I HN 0.275 nan 8.210 nan 0.000 0.413 223 Y N 1.157 121.388 120.300 -0.115 0.000 2.243 223 Y HA -0.122 4.429 4.550 0.001 0.000 0.293 223 Y C 2.807 178.697 175.900 -0.016 0.000 1.124 223 Y CA 1.267 59.330 58.100 -0.061 0.000 1.159 223 Y CB -0.147 38.273 38.460 -0.066 0.000 1.008 223 Y HN -0.042 nan 8.280 nan 0.000 0.527 224 R N -0.036 120.526 120.500 0.104 0.000 2.105 224 R HA -0.130 4.211 4.340 0.001 0.000 0.239 224 R C 1.557 177.821 176.300 -0.060 0.000 1.135 224 R CA 2.177 58.302 56.100 0.042 0.000 0.967 224 R CB -0.686 29.639 30.300 0.041 0.000 0.861 224 R HN 0.360 nan 8.270 nan 0.000 0.442 225 T N 0.872 115.386 114.554 -0.066 0.000 2.866 225 T HA 0.068 4.419 4.350 0.001 0.000 0.250 225 T C 1.873 176.514 174.700 -0.099 0.000 1.033 225 T CA 1.133 63.188 62.100 -0.075 0.000 1.145 225 T CB 0.011 68.844 68.868 -0.057 0.000 0.866 225 T HN 0.177 nan 8.240 nan 0.000 0.434 226 L N -0.171 120.987 121.223 -0.108 0.000 2.316 226 L HA 0.316 4.657 4.340 0.001 0.000 0.207 226 L C 0.137 176.897 176.870 -0.184 0.000 1.070 226 L CA -0.153 54.619 54.840 -0.114 0.000 0.820 226 L CB -0.073 41.944 42.059 -0.071 0.000 0.992 226 L HN 0.106 nan 8.230 nan 0.000 0.466 227 L N 0.000 121.043 121.223 -0.300 0.000 2.949 227 L HA 0.000 4.340 4.340 0.001 0.000 0.249 227 L CA 0.000 54.502 54.840 -0.564 0.000 0.813 227 L CB 0.000 41.790 42.059 -0.449 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502