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 3ka7_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTVVIGAGLG GLLSAARLSK AGHEVEVFER LPITGGRFTN LSYKGFQLSS DATA SEQUENCE GAFHXLPNGP GGPLACFLKE VEASVNIVRS EXTTVRVPLK KGNPDYVKGF DATA SEQUENCE KDISFNDFPS LLSYKDRXKI ALLIVSTRKN RPSGSSLQAW IKSQVSDEWL DATA SEQUENCE IKFADSFCGW ALSLKSDEVP VEEVFEIIEN XYRFGGTGIP EGGCKGIIDA DATA SEQUENCE LETVISANGG KIHTGQEVSK ILIENGKAAG IIADDRIHDA DLVISNLGHA DATA SEQUENCE ATAVLCSEAL SKEADAAYFK XVGTLQPSAG IKICLAADEP LVGHTGVLLT DATA SEQUENCE PYTRRINGVN EVTQADPELA PPGKHLTXCH QYVAPENVKN LESEIEXGLE DATA SEQUENCE DLKEIFPGKR YEVLLIQSYH DEWPVNRAAS GTDPGNETPF SGLYVVGDGA DATA SEQUENCE KGKGGIEVEG VALGVXSVXE K 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.635 176.600 0.058 0.000 0.988 2 K CA 0.000 56.334 56.287 0.077 0.000 0.838 2 K CB 0.000 32.547 32.500 0.078 0.000 1.064 3 T N -0.213 114.383 114.554 0.070 0.000 2.893 3 T HA 0.764 5.112 4.350 -0.003 0.000 0.291 3 T C -0.420 174.340 174.700 0.099 0.000 1.028 3 T CA -0.636 61.498 62.100 0.057 0.000 0.995 3 T CB 1.617 70.497 68.868 0.021 0.000 1.051 3 T HN 0.402 nan 8.240 nan 0.000 0.470 4 V N -0.123 119.855 119.914 0.107 0.000 2.735 4 V HA 0.910 5.028 4.120 -0.003 0.000 0.310 4 V C -0.866 175.308 176.094 0.133 0.000 1.061 4 V CA -0.977 61.423 62.300 0.166 0.000 0.913 4 V CB 1.634 33.574 31.823 0.194 0.000 1.005 4 V HN 0.882 nan 8.190 nan 0.000 0.428 5 V N 5.084 125.092 119.914 0.157 0.000 2.448 5 V HA 0.518 4.636 4.120 -0.003 0.000 0.295 5 V C -0.095 176.093 176.094 0.156 0.000 1.025 5 V CA -0.412 61.955 62.300 0.111 0.000 0.859 5 V CB 1.674 33.533 31.823 0.061 0.000 0.988 5 V HN 0.828 nan 8.190 nan 0.000 0.431 6 I N 4.643 125.277 120.570 0.107 0.000 2.291 6 I HA 0.670 4.838 4.170 -0.003 0.000 0.290 6 I C 0.768 176.936 176.117 0.085 0.000 1.050 6 I CA 0.059 61.423 61.300 0.107 0.000 1.245 6 I CB 0.917 38.950 38.000 0.054 0.000 1.405 6 I HN 0.892 nan 8.210 nan 0.000 0.478 7 G N 4.456 113.318 108.800 0.104 0.000 3.055 7 G HA2 0.065 4.023 3.960 -0.003 0.000 0.686 7 G HA3 0.065 4.023 3.960 -0.003 0.000 0.686 7 G C -0.216 174.717 174.900 0.056 0.000 1.087 7 G CA -0.379 44.771 45.100 0.083 0.000 0.779 7 G HN 0.920 nan 8.290 nan 0.000 0.599 8 A N 1.885 124.738 122.820 0.056 0.000 2.988 8 A HA 0.737 5.055 4.320 -0.003 0.000 0.288 8 A C 1.469 179.072 177.584 0.032 0.000 1.385 8 A CA 1.132 53.186 52.037 0.028 0.000 1.001 8 A CB -0.367 18.646 19.000 0.021 0.000 1.071 8 A HN 2.168 nan 8.150 nan 0.000 0.608 9 G N -1.141 107.673 108.800 0.023 0.000 2.653 9 G HA2 0.336 4.295 3.960 -0.003 0.000 0.265 9 G HA3 0.336 4.295 3.960 -0.003 0.000 0.265 9 G C 0.907 175.773 174.900 -0.058 0.000 1.237 9 G CA -0.121 44.978 45.100 -0.001 0.000 0.946 9 G HN 0.466 nan 8.290 nan 0.000 0.522 10 L N 0.782 121.939 121.223 -0.110 0.000 2.012 10 L HA 0.010 4.348 4.340 -0.003 0.000 0.210 10 L C 2.784 179.510 176.870 -0.240 0.000 1.073 10 L CA 2.994 57.705 54.840 -0.215 0.000 0.748 10 L CB -0.957 40.853 42.059 -0.416 0.000 0.891 10 L HN 0.592 nan 8.230 nan 0.000 0.431 11 G N -1.135 107.536 108.800 -0.216 0.000 2.446 11 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 11 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 11 G C 1.509 176.317 174.900 -0.153 0.000 1.168 11 G CA 0.670 45.648 45.100 -0.203 0.000 0.771 11 G HN 0.619 nan 8.290 nan 0.000 0.551 12 G N 0.623 109.365 108.800 -0.097 0.000 2.402 12 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.216 12 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.216 12 G C 1.817 176.680 174.900 -0.060 0.000 1.162 12 G CA 0.717 45.785 45.100 -0.054 0.000 0.777 12 G HN 0.427 nan 8.290 nan 0.000 0.539 13 L N -0.116 121.058 121.223 -0.081 0.000 2.072 13 L HA 0.067 4.405 4.340 -0.003 0.000 0.205 13 L C 2.883 179.696 176.870 -0.096 0.000 1.079 13 L CA 0.329 55.125 54.840 -0.072 0.000 0.752 13 L CB -0.420 41.601 42.059 -0.063 0.000 0.906 13 L HN 0.167 nan 8.230 nan 0.000 0.436 14 L N -0.754 120.344 121.223 -0.208 0.000 2.013 14 L HA -0.247 4.091 4.340 -0.003 0.000 0.212 14 L C 2.757 179.569 176.870 -0.097 0.000 1.073 14 L CA 1.336 55.964 54.840 -0.354 0.000 0.753 14 L CB -0.609 40.945 42.059 -0.842 0.000 0.890 14 L HN 0.214 nan 8.230 nan 0.000 0.432 15 S N -0.181 115.474 115.700 -0.074 0.000 2.356 15 S HA -0.193 4.276 4.470 -0.003 0.000 0.223 15 S C 2.187 176.823 174.600 0.060 0.000 1.032 15 S CA 1.283 59.503 58.200 0.033 0.000 1.005 15 S CB -0.369 62.830 63.200 -0.003 0.000 0.867 15 S HN 0.513 nan 8.310 nan 0.000 0.449 16 A N 1.579 124.414 122.820 0.025 0.000 1.902 16 A HA 0.103 4.421 4.320 -0.003 0.000 0.217 16 A C 2.359 179.972 177.584 0.047 0.000 1.181 16 A CA 1.745 53.798 52.037 0.027 0.000 0.623 16 A CB -1.121 17.875 19.000 -0.007 0.000 0.818 16 A HN 0.514 nan 8.150 nan 0.000 0.443 17 A N -0.173 122.684 122.820 0.060 0.000 1.877 17 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 17 A C 2.210 179.858 177.584 0.107 0.000 1.186 17 A CA 2.194 54.281 52.037 0.082 0.000 0.620 17 A CB -0.450 18.615 19.000 0.108 0.000 0.822 17 A HN 0.477 nan 8.150 nan 0.000 0.443 18 R N -0.087 120.520 120.500 0.177 0.000 2.075 18 R HA 0.044 4.382 4.340 -0.003 0.000 0.232 18 R C 1.908 178.258 176.300 0.082 0.000 1.126 18 R CA 1.528 57.696 56.100 0.113 0.000 0.963 18 R CB -0.767 29.624 30.300 0.152 0.000 0.858 18 R HN 0.501 nan 8.270 nan 0.000 0.435 19 L N 0.393 121.683 121.223 0.112 0.000 2.083 19 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 19 L C 2.458 179.410 176.870 0.136 0.000 1.083 19 L CA 1.637 56.574 54.840 0.163 0.000 0.752 19 L CB -0.557 41.585 42.059 0.139 0.000 0.899 19 L HN 0.389 nan 8.230 nan 0.000 0.433 20 S N -0.413 115.332 115.700 0.075 0.000 2.383 20 S HA -0.240 4.228 4.470 -0.003 0.000 0.227 20 S C 2.017 176.615 174.600 -0.005 0.000 1.026 20 S CA 1.057 59.278 58.200 0.036 0.000 0.981 20 S CB -0.299 62.914 63.200 0.021 0.000 0.818 20 S HN 0.332 nan 8.310 nan 0.000 0.472 21 K N 1.583 121.982 120.400 -0.002 0.000 2.147 21 K HA 0.082 4.400 4.320 -0.003 0.000 0.205 21 K C 2.008 178.571 176.600 -0.062 0.000 1.049 21 K CA 1.032 57.302 56.287 -0.028 0.000 0.936 21 K CB -0.523 31.963 32.500 -0.023 0.000 0.722 21 K HN 0.481 nan 8.250 nan 0.000 0.446 22 A N 0.090 122.871 122.820 -0.064 0.000 2.239 22 A HA 0.127 4.445 4.320 -0.003 0.000 0.209 22 A C 1.203 178.575 177.584 -0.353 0.000 1.171 22 A CA 0.985 52.943 52.037 -0.132 0.000 0.768 22 A CB -0.447 18.546 19.000 -0.012 0.000 0.790 22 A HN 0.560 nan 8.150 nan 0.000 0.478 23 G N -1.498 107.130 108.800 -0.287 0.000 2.144 23 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.218 23 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.218 23 G C -0.071 174.618 174.900 -0.352 0.000 0.988 23 G CA 0.133 45.051 45.100 -0.304 0.000 0.659 23 G HN 0.667 nan 8.290 nan 0.000 0.522 24 H N 0.615 119.690 119.070 0.008 0.000 2.502 24 H HA 0.435 4.990 4.556 -0.002 0.000 0.338 24 H C 0.212 175.551 175.328 0.018 0.000 1.155 24 H CA -0.441 55.617 56.048 0.016 0.000 1.237 24 H CB 1.021 30.795 29.762 0.019 0.000 1.534 24 H HN 0.410 nan 8.280 nan 0.000 0.523 25 E N 1.746 122.040 120.200 0.157 0.000 2.257 25 E HA 0.262 4.610 4.350 -0.003 0.000 0.278 25 E C -0.276 176.384 176.600 0.101 0.000 1.049 25 E CA -0.486 55.974 56.400 0.099 0.000 0.876 25 E CB 1.109 30.863 29.700 0.090 0.000 1.035 25 E HN 0.324 nan 8.360 nan 0.000 0.419 26 V N 0.569 120.524 119.914 0.068 0.000 2.588 26 V HA 0.520 4.638 4.120 -0.003 0.000 0.304 26 V C -0.669 175.428 176.094 0.004 0.000 1.042 26 V CA -0.831 61.500 62.300 0.051 0.000 0.877 26 V CB 1.849 33.697 31.823 0.043 0.000 0.996 26 V HN 0.572 nan 8.190 nan 0.000 0.425 27 E N 3.349 123.559 120.200 0.016 0.000 2.234 27 E HA 0.667 5.015 4.350 -0.003 0.000 0.266 27 E C -1.405 175.106 176.600 -0.147 0.000 0.877 27 E CA -0.858 55.471 56.400 -0.119 0.000 0.758 27 E CB 2.843 32.526 29.700 -0.028 0.000 1.170 27 E HN 0.675 nan 8.360 nan 0.000 0.415 28 V N 3.431 123.146 119.914 -0.332 0.000 2.435 28 V HA 0.404 4.522 4.120 -0.003 0.000 0.290 28 V C -0.755 175.124 176.094 -0.358 0.000 1.030 28 V CA -0.655 61.531 62.300 -0.189 0.000 0.881 28 V CB 0.527 32.267 31.823 -0.138 0.000 0.983 28 V HN 0.539 nan 8.190 nan 0.000 0.445 29 F N 2.854 122.815 119.950 0.018 0.000 2.427 29 F HA 0.614 5.140 4.527 -0.001 0.000 0.348 29 F C 0.144 175.962 175.800 0.029 0.000 1.125 29 F CA -0.521 57.502 58.000 0.039 0.000 0.989 29 F CB 1.720 40.716 39.000 -0.006 0.000 1.165 29 F HN 0.495 nan 8.300 nan 0.000 0.442 30 E N 2.817 123.109 120.200 0.153 0.000 2.187 30 E HA 0.357 4.705 4.350 -0.003 0.000 0.268 30 E C 0.569 177.230 176.600 0.102 0.000 0.896 30 E CA -0.588 55.877 56.400 0.109 0.000 0.766 30 E CB 1.429 31.168 29.700 0.066 0.000 1.142 30 E HN 0.542 nan 8.360 nan 0.000 0.408 31 R N 3.566 124.117 120.500 0.085 0.000 2.115 31 R HA 0.154 4.492 4.340 -0.003 0.000 0.226 31 R C 0.410 176.728 176.300 0.031 0.000 1.100 31 R CA 0.480 56.613 56.100 0.056 0.000 0.980 31 R CB 0.018 30.340 30.300 0.036 0.000 0.875 31 R HN 0.568 nan 8.270 nan 0.000 0.445 32 L N 0.439 121.678 121.223 0.027 0.000 2.468 32 L HA 0.193 4.531 4.340 -0.003 0.000 0.254 32 L C -1.562 175.321 176.870 0.022 0.000 1.171 32 L CA -1.907 52.938 54.840 0.008 0.000 0.809 32 L CB 0.476 42.538 42.059 0.005 0.000 1.155 32 L HN -0.055 nan 8.230 nan 0.000 0.473 33 P HA 0.007 nan 4.420 nan 0.000 0.226 33 P C -0.307 177.008 177.300 0.026 0.000 1.153 33 P CA 1.024 64.136 63.100 0.019 0.000 0.777 33 P CB 0.085 31.793 31.700 0.013 0.000 0.794 34 I N -5.402 115.188 120.570 0.034 0.000 3.042 34 I HA 0.602 4.770 4.170 -0.003 0.000 0.310 34 I C -0.261 175.888 176.117 0.053 0.000 1.117 34 I CA -1.203 60.121 61.300 0.040 0.000 1.003 34 I CB 2.272 40.300 38.000 0.046 0.000 1.228 34 I HN -0.323 nan 8.210 nan 0.000 0.443 35 T N -0.453 114.131 114.554 0.049 0.000 2.881 35 T HA 0.725 5.073 4.350 -0.003 0.000 0.278 35 T C 0.761 175.510 174.700 0.081 0.000 0.982 35 T CA 0.085 62.217 62.100 0.055 0.000 0.989 35 T CB 1.271 70.155 68.868 0.028 0.000 1.058 35 T HN 1.709 nan 8.240 nan 0.000 0.529 36 G N -0.761 108.093 108.800 0.091 0.000 2.316 36 G HA2 0.265 4.223 3.960 -0.003 0.000 0.203 36 G HA3 0.265 4.223 3.960 -0.003 0.000 0.203 36 G C 1.079 176.062 174.900 0.139 0.000 0.999 36 G CA 0.478 45.648 45.100 0.117 0.000 0.649 36 G HN 2.068 nan 8.290 nan 0.000 0.489 37 G N 0.596 109.503 108.800 0.177 0.000 2.634 37 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.309 37 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.309 37 G C 0.713 175.716 174.900 0.172 0.000 1.265 37 G CA 1.137 46.379 45.100 0.237 0.000 0.998 37 G HN 1.158 nan 8.290 nan 0.000 0.551 38 R N -0.348 120.089 120.500 -0.104 0.000 2.346 38 R HA 0.337 4.675 4.340 -0.003 0.000 0.225 38 R C 0.355 176.647 176.300 -0.014 0.000 0.987 38 R CA 0.206 56.196 56.100 -0.184 0.000 1.106 38 R CB -0.137 29.839 30.300 -0.540 0.000 1.090 38 R HN 0.266 nan 8.270 nan 0.000 0.502 39 F N 0.152 120.044 119.950 -0.097 0.000 2.576 39 F HA 0.262 4.787 4.527 -0.003 0.000 0.365 39 F C -0.345 175.448 175.800 -0.012 0.000 1.506 39 F CA -0.281 57.673 58.000 -0.077 0.000 1.113 39 F CB 1.061 40.005 39.000 -0.094 0.000 1.293 39 F HN -0.230 nan 8.300 nan 0.000 0.540 40 T N 0.016 114.559 114.554 -0.017 0.000 2.681 40 T HA 0.425 4.773 4.350 -0.003 0.000 0.296 40 T C -1.035 173.672 174.700 0.012 0.000 1.157 40 T CA -0.560 61.549 62.100 0.015 0.000 1.025 40 T CB 1.137 70.055 68.868 0.082 0.000 1.441 40 T HN 0.029 nan 8.240 nan 0.000 0.504 41 N N 0.955 119.694 118.700 0.065 0.000 2.508 41 N HA 0.633 5.371 4.740 -0.003 0.000 0.285 41 N C -1.157 174.407 175.510 0.090 0.000 1.144 41 N CA -0.482 52.634 53.050 0.111 0.000 0.978 41 N CB 1.176 39.729 38.487 0.110 0.000 1.180 41 N HN 0.502 nan 8.380 nan 0.000 0.484 42 L N 0.077 121.361 121.223 0.102 0.000 2.372 42 L HA 0.503 4.841 4.340 -0.003 0.000 0.274 42 L C -0.821 176.137 176.870 0.147 0.000 0.988 42 L CA -0.345 54.558 54.840 0.105 0.000 0.833 42 L CB 1.327 43.434 42.059 0.080 0.000 1.236 42 L HN 0.359 nan 8.230 nan 0.000 0.410 43 S N 4.887 120.670 115.700 0.138 0.000 2.488 43 S HA 0.346 4.814 4.470 -0.003 0.000 0.278 43 S C -1.029 173.708 174.600 0.229 0.000 1.259 43 S CA 0.238 58.529 58.200 0.151 0.000 1.061 43 S CB -0.144 63.109 63.200 0.089 0.000 0.910 43 S HN 0.557 nan 8.310 nan 0.000 0.491 44 Y N 2.502 122.866 120.300 0.106 0.000 2.307 44 Y HA 0.265 4.813 4.550 -0.003 0.000 0.323 44 Y C 0.046 176.052 175.900 0.177 0.000 1.100 44 Y CA -0.834 57.330 58.100 0.106 0.000 1.140 44 Y CB 0.569 39.074 38.460 0.074 0.000 1.159 44 Y HN 0.770 nan 8.280 nan 0.000 0.436 45 K N 4.339 124.627 120.400 -0.187 0.000 3.077 45 K HA -0.251 4.067 4.320 -0.003 0.000 0.264 45 K C 0.918 177.604 176.600 0.143 0.000 1.008 45 K CA 1.141 57.391 56.287 -0.063 0.000 0.740 45 K CB -1.540 30.893 32.500 -0.112 0.000 1.273 45 K HN 1.353 nan 8.250 nan 0.000 0.477 46 G N -1.035 107.805 108.800 0.066 0.000 2.176 46 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.253 46 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.253 46 G C 0.006 174.820 174.900 -0.144 0.000 0.979 46 G CA 0.317 45.385 45.100 -0.054 0.000 0.641 46 G HN 0.283 nan 8.290 nan 0.000 0.530 47 F N 0.477 120.456 119.950 0.049 0.000 2.458 47 F HA 0.606 5.131 4.527 -0.003 0.000 0.330 47 F C 0.651 176.500 175.800 0.082 0.000 1.082 47 F CA -0.851 57.190 58.000 0.069 0.000 0.995 47 F CB 1.538 40.602 39.000 0.107 0.000 1.170 47 F HN -0.164 nan 8.300 nan 0.000 0.478 48 Q N 4.119 124.062 119.800 0.238 0.000 2.571 48 Q HA 0.328 4.666 4.340 -0.003 0.000 0.222 48 Q C -0.152 176.025 176.000 0.296 0.000 1.167 48 Q CA -0.086 55.828 55.803 0.186 0.000 0.966 48 Q CB 0.464 29.232 28.738 0.050 0.000 1.274 48 Q HN 0.607 nan 8.270 nan 0.000 0.552 49 L N 0.327 121.696 121.223 0.243 0.000 2.598 49 L HA 0.395 4.733 4.340 -0.003 0.000 0.202 49 L C 0.949 177.853 176.870 0.058 0.000 1.190 49 L CA -0.351 54.564 54.840 0.125 0.000 0.869 49 L CB 0.206 42.272 42.059 0.012 0.000 1.529 49 L HN 0.438 nan 8.230 nan 0.000 0.520 50 S N -2.224 113.384 115.700 -0.154 0.000 2.627 50 S HA 0.266 4.734 4.470 -0.003 0.000 0.283 50 S C 0.169 174.716 174.600 -0.088 0.000 1.127 50 S CA -0.113 57.964 58.200 -0.205 0.000 0.863 50 S CB 1.650 64.505 63.200 -0.575 0.000 1.121 50 S HN 0.568 nan 8.310 nan 0.000 0.479 51 S N -0.169 115.519 115.700 -0.020 0.000 2.603 51 S HA 0.489 4.957 4.470 -0.003 0.000 0.220 51 S C 1.110 175.782 174.600 0.120 0.000 0.967 51 S CA 0.476 58.757 58.200 0.135 0.000 0.920 51 S CB -0.482 62.839 63.200 0.202 0.000 0.773 51 S HN 1.587 nan 8.310 nan 0.000 0.529 52 G N 1.003 109.725 108.800 -0.130 0.000 3.206 52 G HA2 0.413 4.372 3.960 -0.003 0.000 0.111 52 G HA3 0.413 4.372 3.960 -0.003 0.000 0.111 52 G C -0.088 174.586 174.900 -0.377 0.000 1.043 52 G CA -0.184 44.683 45.100 -0.388 0.000 1.273 52 G HN 0.767 nan 8.290 nan 0.000 0.502 53 A N 0.124 122.764 122.820 -0.299 0.000 2.555 53 A HA 0.497 4.816 4.320 -0.003 0.000 0.233 53 A C 0.098 177.525 177.584 -0.262 0.000 1.060 53 A CA 0.238 52.146 52.037 -0.215 0.000 0.759 53 A CB -0.289 18.610 19.000 -0.169 0.000 0.995 53 A HN 0.617 nan 8.150 nan 0.000 0.506 54 F N 1.919 121.645 119.950 -0.373 0.000 2.811 54 F HA 0.176 4.701 4.527 -0.004 0.000 0.292 54 F C 0.809 176.520 175.800 -0.149 0.000 1.240 54 F CA 0.699 58.536 58.000 -0.272 0.000 1.422 54 F CB -1.057 37.855 39.000 -0.146 0.000 1.045 54 F HN 0.852 nan 8.300 nan 0.000 0.512 58 P HA -0.078 nan 4.420 nan 0.000 0.216 58 P C 0.458 177.782 177.300 0.040 0.000 1.150 58 P CA 1.526 64.640 63.100 0.023 0.000 0.837 58 P CB 0.204 31.894 31.700 -0.017 0.000 0.786 59 N N -1.710 117.011 118.700 0.035 0.000 2.234 59 N HA 0.268 5.006 4.740 -0.003 0.000 0.227 59 N C 0.945 176.488 175.510 0.056 0.000 1.151 59 N CA 0.316 53.404 53.050 0.063 0.000 0.865 59 N CB 0.439 38.977 38.487 0.084 0.000 1.066 59 N HN 0.006 nan 8.380 nan 0.000 0.515 60 G N 2.301 111.131 108.800 0.049 0.000 2.614 60 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.303 60 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.303 60 G C -1.594 173.332 174.900 0.044 0.000 1.270 60 G CA 0.196 45.329 45.100 0.055 0.000 0.988 60 G HN 0.191 nan 8.290 nan 0.000 0.551 61 P HA 0.138 nan 4.420 nan 0.000 0.245 61 P C 1.261 178.587 177.300 0.043 0.000 1.212 61 P CA 1.831 64.957 63.100 0.043 0.000 0.774 61 P CB -0.088 31.640 31.700 0.047 0.000 0.999 62 G N -0.716 108.120 108.800 0.060 0.000 3.159 62 G HA2 0.294 4.252 3.960 -0.003 0.000 0.232 62 G HA3 0.294 4.252 3.960 -0.003 0.000 0.232 62 G C 0.736 175.661 174.900 0.042 0.000 1.116 62 G CA 0.168 45.328 45.100 0.099 0.000 0.767 62 G HN 0.392 nan 8.290 nan 0.000 0.547 63 G N 0.166 108.903 108.800 -0.104 0.000 2.568 63 G HA2 0.496 4.454 3.960 -0.003 0.000 0.293 63 G HA3 0.496 4.454 3.960 -0.003 0.000 0.293 63 G C -1.454 173.143 174.900 -0.505 0.000 1.347 63 G CA -0.981 43.841 45.100 -0.463 0.000 1.039 63 G HN -0.126 nan 8.290 nan 0.000 0.523 64 P HA -0.091 nan 4.420 nan 0.000 0.216 64 P C 2.039 179.261 177.300 -0.131 0.000 1.150 64 P CA 0.391 63.285 63.100 -0.344 0.000 0.837 64 P CB 0.171 31.703 31.700 -0.279 0.000 0.786 65 L N -0.269 120.869 121.223 -0.142 0.000 2.027 65 L HA -0.035 4.303 4.340 -0.003 0.000 0.206 65 L C 2.264 179.120 176.870 -0.022 0.000 1.074 65 L CA 2.034 56.817 54.840 -0.095 0.000 0.745 65 L CB -1.587 40.380 42.059 -0.154 0.000 0.898 65 L HN -0.124 nan 8.230 nan 0.000 0.433 66 A N -1.278 121.518 122.820 -0.041 0.000 1.940 66 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 66 A C 2.386 179.976 177.584 0.010 0.000 1.176 66 A CA 1.917 53.951 52.037 -0.005 0.000 0.631 66 A CB -1.494 17.502 19.000 -0.007 0.000 0.814 66 A HN 0.645 nan 8.150 nan 0.000 0.446 67 C N -2.320 116.969 119.300 -0.018 0.000 2.446 67 C HA -0.047 4.411 4.460 -0.003 0.000 0.277 67 C C 2.382 177.386 174.990 0.022 0.000 1.275 67 C CA 0.830 59.841 59.018 -0.013 0.000 1.727 67 C CB -1.684 26.022 27.740 -0.056 0.000 2.010 67 C HN 0.671 nan 8.230 nan 0.000 0.486 68 F N 1.298 121.196 119.950 -0.087 0.000 2.091 68 F HA -0.191 4.334 4.527 -0.003 0.000 0.299 68 F C 2.228 177.995 175.800 -0.055 0.000 1.103 68 F CA 1.586 59.543 58.000 -0.073 0.000 1.228 68 F CB -0.245 38.700 39.000 -0.091 0.000 0.984 68 F HN 0.135 nan 8.300 nan 0.000 0.477 69 L N -0.047 121.314 121.223 0.230 0.000 2.042 69 L HA -0.279 4.059 4.340 -0.003 0.000 0.210 69 L C 2.374 179.284 176.870 0.068 0.000 1.076 69 L CA 1.638 56.562 54.840 0.139 0.000 0.749 69 L CB -0.699 41.407 42.059 0.078 0.000 0.893 69 L HN 0.089 nan 8.230 nan 0.000 0.432 70 K N -0.024 120.397 120.400 0.035 0.000 2.097 70 K HA -0.179 4.140 4.320 -0.003 0.000 0.206 70 K C 1.959 178.545 176.600 -0.025 0.000 1.049 70 K CA 1.313 57.604 56.287 0.005 0.000 0.933 70 K CB -0.114 32.387 32.500 0.001 0.000 0.717 70 K HN 0.386 nan 8.250 nan 0.000 0.442 71 E N 0.528 120.689 120.200 -0.065 0.000 2.153 71 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 71 E C 1.679 178.209 176.600 -0.115 0.000 0.988 71 E CA 1.465 57.786 56.400 -0.131 0.000 0.811 71 E CB 0.059 29.599 29.700 -0.267 0.000 0.746 71 E HN 0.229 nan 8.360 nan 0.000 0.466 72 V N -1.990 117.884 119.914 -0.066 0.000 3.596 72 V HA 0.137 4.256 4.120 -0.003 0.000 0.289 72 V C 0.086 176.183 176.094 0.005 0.000 1.336 72 V CA 0.026 62.316 62.300 -0.017 0.000 1.137 72 V CB -0.482 31.380 31.823 0.065 0.000 0.966 72 V HN 0.174 nan 8.190 nan 0.000 0.428 73 E N -0.326 119.874 120.200 -0.001 0.000 2.513 73 E HA -0.214 4.134 4.350 -0.003 0.000 0.257 73 E C 0.649 177.259 176.600 0.016 0.000 1.098 73 E CA 0.398 56.800 56.400 0.004 0.000 0.752 73 E CB -1.557 28.140 29.700 -0.004 0.000 1.324 73 E HN 1.036 nan 8.360 nan 0.000 0.403 74 A N 0.940 123.778 122.820 0.031 0.000 2.371 74 A HA 0.464 4.782 4.320 -0.003 0.000 0.257 74 A C 0.306 177.906 177.584 0.027 0.000 1.089 74 A CA 0.247 52.304 52.037 0.033 0.000 0.794 74 A CB 1.387 20.416 19.000 0.049 0.000 1.029 74 A HN 0.149 nan 8.150 nan 0.000 0.488 75 S N 1.018 116.732 115.700 0.023 0.000 2.498 75 S HA 0.565 5.033 4.470 -0.003 0.000 0.324 75 S C -1.042 173.572 174.600 0.024 0.000 1.071 75 S CA -0.373 57.840 58.200 0.021 0.000 1.113 75 S CB 0.307 63.515 63.200 0.015 0.000 0.976 75 S HN 1.885 nan 8.310 nan 0.000 0.462 76 V N 5.150 125.080 119.914 0.027 0.000 2.950 76 V HA 0.501 4.619 4.120 -0.003 0.000 0.295 76 V C -1.381 174.731 176.094 0.030 0.000 1.297 76 V CA -0.870 61.447 62.300 0.029 0.000 0.962 76 V CB 2.202 34.048 31.823 0.039 0.000 1.081 76 V HN 0.896 nan 8.190 nan 0.000 0.432 77 N N 5.684 124.400 118.700 0.027 0.000 2.411 77 N HA 0.477 5.215 4.740 -0.003 0.000 0.259 77 N C -0.816 174.714 175.510 0.034 0.000 1.103 77 N CA -0.007 53.059 53.050 0.027 0.000 0.954 77 N CB 0.466 38.966 38.487 0.021 0.000 1.085 77 N HN 0.676 nan 8.380 nan 0.000 0.485 78 I N 3.504 124.097 120.570 0.039 0.000 2.362 78 I HA 0.264 4.432 4.170 -0.003 0.000 0.289 78 I C -0.405 175.739 176.117 0.045 0.000 0.994 78 I CA -1.148 60.180 61.300 0.047 0.000 1.158 78 I CB 1.614 39.645 38.000 0.051 0.000 1.315 78 I HN 0.134 nan 8.210 nan 0.000 0.451 79 V N 5.541 125.483 119.914 0.048 0.000 2.481 79 V HA 0.358 4.476 4.120 -0.003 0.000 0.286 79 V C 0.373 176.499 176.094 0.054 0.000 1.042 79 V CA -0.774 61.554 62.300 0.047 0.000 0.928 79 V CB 1.395 33.245 31.823 0.046 0.000 0.986 79 V HN 0.653 nan 8.190 nan 0.000 0.462 80 R N 3.514 124.044 120.500 0.050 0.000 2.401 80 R HA 0.221 4.559 4.340 -0.003 0.000 0.299 80 R C 0.204 176.536 176.300 0.053 0.000 1.064 80 R CA 0.508 56.639 56.100 0.052 0.000 1.000 80 R CB 0.248 30.576 30.300 0.047 0.000 0.973 80 R HN 0.819 nan 8.270 nan 0.000 0.438 81 S N 3.472 119.206 115.700 0.058 0.000 2.593 81 S HA 0.115 4.583 4.470 -0.003 0.000 0.269 81 S C -0.080 174.545 174.600 0.042 0.000 1.334 81 S CA -0.763 57.477 58.200 0.065 0.000 1.015 81 S CB 0.568 63.815 63.200 0.077 0.000 0.912 81 S HN 0.570 nan 8.310 nan 0.000 0.541 85 T N -1.054 113.589 114.554 0.148 0.000 2.940 85 T HA 0.908 5.256 4.350 -0.003 0.000 0.288 85 T C -0.895 173.944 174.700 0.231 0.000 1.045 85 T CA -0.828 61.386 62.100 0.191 0.000 1.018 85 T CB 1.618 70.590 68.868 0.173 0.000 1.151 85 T HN 0.479 nan 8.240 nan 0.000 0.529 86 V N 0.765 120.817 119.914 0.230 0.000 2.623 86 V HA 0.569 4.687 4.120 -0.003 0.000 0.304 86 V C -0.204 176.002 176.094 0.187 0.000 1.054 86 V CA -1.047 61.419 62.300 0.277 0.000 0.882 86 V CB 1.718 33.810 31.823 0.447 0.000 1.002 86 V HN 0.995 nan 8.190 nan 0.000 0.424 87 R N 3.300 123.871 120.500 0.118 0.000 2.221 87 R HA 0.724 5.062 4.340 -0.003 0.000 0.327 87 R C -0.617 175.796 176.300 0.188 0.000 1.033 87 R CA -0.230 55.837 56.100 -0.056 0.000 0.887 87 R CB 1.272 31.271 30.300 -0.501 0.000 1.057 87 R HN 0.761 nan 8.270 nan 0.000 0.455 88 V N 1.952 121.965 119.914 0.165 0.000 3.074 88 V HA 0.732 4.850 4.120 -0.003 0.000 0.314 88 V C -2.701 173.499 176.094 0.177 0.000 1.117 88 V CA -3.106 59.323 62.300 0.214 0.000 1.014 88 V CB 1.986 33.767 31.823 -0.071 0.000 1.057 88 V HN 0.657 nan 8.190 nan 0.000 0.438 89 P HA 0.229 nan 4.420 nan 0.000 0.272 89 P C 0.546 177.829 177.300 -0.028 0.000 1.230 89 P CA -0.260 62.850 63.100 0.017 0.000 0.788 89 P CB 0.647 32.216 31.700 -0.219 0.000 0.949 90 L N 1.422 122.649 121.223 0.007 0.000 2.046 90 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 90 L C 0.900 177.731 176.870 -0.066 0.000 1.077 90 L CA 2.007 56.825 54.840 -0.035 0.000 0.747 90 L CB -0.750 41.286 42.059 -0.039 0.000 0.896 90 L HN 0.308 nan 8.230 nan 0.000 0.432 91 K N 0.173 120.532 120.400 -0.068 0.000 2.292 91 K HA 0.164 4.482 4.320 -0.003 0.000 0.257 91 K C -0.327 176.215 176.600 -0.098 0.000 0.940 91 K CA -0.719 55.524 56.287 -0.074 0.000 0.811 91 K CB 1.157 33.627 32.500 -0.050 0.000 1.120 91 K HN -0.162 nan 8.250 nan 0.000 0.428 92 K N 2.360 122.699 120.400 -0.102 0.000 2.472 92 K HA -0.000 4.318 4.320 -0.003 0.000 0.280 92 K C 0.454 177.022 176.600 -0.054 0.000 1.028 92 K CA 1.679 57.908 56.287 -0.097 0.000 1.045 92 K CB 0.250 32.700 32.500 -0.083 0.000 0.902 92 K HN 0.940 nan 8.250 nan 0.000 0.478 93 G N 3.337 112.115 108.800 -0.038 0.000 2.376 93 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.208 93 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.208 93 G C -0.141 174.751 174.900 -0.014 0.000 1.032 93 G CA -0.432 44.662 45.100 -0.008 0.000 0.641 93 G HN 0.654 nan 8.290 nan 0.000 0.503 94 N N 2.553 121.225 118.700 -0.046 0.000 2.412 94 N HA 0.298 5.036 4.740 -0.003 0.000 0.254 94 N C -1.071 174.408 175.510 -0.053 0.000 1.232 94 N CA -0.083 52.940 53.050 -0.045 0.000 0.880 94 N CB 1.507 39.959 38.487 -0.057 0.000 1.076 94 N HN 0.287 nan 8.380 nan 0.000 0.458 95 P HA 0.034 nan 4.420 nan 0.000 0.245 95 P C -0.570 176.768 177.300 0.064 0.000 1.203 95 P CA 0.738 63.879 63.100 0.068 0.000 0.792 95 P CB 0.523 32.258 31.700 0.059 0.000 0.997 96 D N -2.495 117.873 120.400 -0.052 0.000 2.946 96 D HA 0.071 4.709 4.640 -0.003 0.000 0.337 96 D C -0.227 176.005 176.300 -0.113 0.000 1.332 96 D CA -0.728 53.172 54.000 -0.167 0.000 0.935 96 D CB -0.436 40.310 40.800 -0.090 0.000 1.440 96 D HN -0.290 nan 8.370 nan 0.000 0.540 97 Y N -0.465 119.891 120.300 0.094 0.000 2.466 97 Y HA 0.242 4.790 4.550 -0.003 0.000 0.272 97 Y C 2.069 178.049 175.900 0.133 0.000 1.169 97 Y CA -0.448 57.731 58.100 0.131 0.000 1.285 97 Y CB -0.399 38.148 38.460 0.145 0.000 1.078 97 Y HN 0.200 nan 8.280 nan 0.000 0.523 98 V N 0.200 120.229 119.914 0.192 0.000 2.324 98 V HA -0.277 3.841 4.120 -0.003 0.000 0.250 98 V C 1.915 178.074 176.094 0.109 0.000 1.060 98 V CA 1.714 64.096 62.300 0.136 0.000 1.042 98 V CB -0.234 31.638 31.823 0.082 0.000 0.650 98 V HN 0.236 nan 8.190 nan 0.000 0.450 99 K N 0.350 120.803 120.400 0.087 0.000 2.476 99 K HA 0.351 4.669 4.320 -0.003 0.000 0.196 99 K C 0.714 177.335 176.600 0.035 0.000 1.025 99 K CA 0.802 57.118 56.287 0.048 0.000 1.138 99 K CB -0.096 32.419 32.500 0.025 0.000 0.860 99 K HN 0.600 nan 8.250 nan 0.000 0.515 100 G N 1.359 110.207 108.800 0.079 0.000 2.497 100 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.686 100 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.686 100 G C -0.966 173.992 174.900 0.098 0.000 1.288 100 G CA -0.811 44.278 45.100 -0.019 0.000 0.899 100 G HN 0.143 nan 8.290 nan 0.000 0.608 101 F N -1.333 118.611 119.950 -0.011 0.000 2.685 101 F HA 0.949 5.475 4.527 -0.003 0.000 0.315 101 F C -0.504 175.252 175.800 -0.074 0.000 1.126 101 F CA -0.951 57.017 58.000 -0.054 0.000 0.950 101 F CB 1.630 40.495 39.000 -0.224 0.000 1.360 101 F HN 0.926 nan 8.300 nan 0.000 0.469 102 K N 0.014 120.555 120.400 0.235 0.000 2.480 102 K HA 0.671 4.989 4.320 -0.003 0.000 0.258 102 K C -2.098 174.601 176.600 0.166 0.000 0.990 102 K CA -0.934 55.441 56.287 0.147 0.000 0.857 102 K CB 2.588 35.098 32.500 0.017 0.000 1.384 102 K HN 0.521 nan 8.250 nan 0.000 0.446 103 D N 1.737 122.214 120.400 0.128 0.000 2.256 103 D HA 0.465 5.103 4.640 -0.003 0.000 0.246 103 D C -0.334 176.005 176.300 0.065 0.000 1.042 103 D CA -0.392 53.667 54.000 0.099 0.000 0.841 103 D CB 1.683 42.554 40.800 0.118 0.000 1.223 103 D HN 0.629 nan 8.370 nan 0.000 0.470 104 I N -2.026 118.585 120.570 0.069 0.000 2.846 104 I HA 0.564 4.732 4.170 -0.003 0.000 0.307 104 I C 0.187 176.362 176.117 0.097 0.000 1.053 104 I CA -0.871 60.460 61.300 0.052 0.000 1.050 104 I CB 2.085 40.089 38.000 0.008 0.000 1.239 104 I HN 0.102 nan 8.210 nan 0.000 0.439 105 S N 2.455 118.202 115.700 0.079 0.000 2.572 105 S HA 0.138 4.607 4.470 -0.003 0.000 0.279 105 S C 0.702 175.421 174.600 0.198 0.000 1.341 105 S CA -0.206 58.064 58.200 0.117 0.000 1.043 105 S CB 0.192 63.438 63.200 0.075 0.000 0.887 105 S HN 0.642 nan 8.310 nan 0.000 0.516 106 F N 4.893 124.918 119.950 0.126 0.000 2.091 106 F HA -0.172 4.353 4.527 -0.003 0.000 0.299 106 F C 1.720 177.679 175.800 0.264 0.000 1.103 106 F CA 2.395 60.529 58.000 0.223 0.000 1.228 106 F CB -0.553 38.565 39.000 0.196 0.000 0.984 106 F HN 0.761 nan 8.300 nan 0.000 0.477 107 N N -0.290 118.589 118.700 0.297 0.000 2.520 107 N HA -0.127 4.611 4.740 -0.003 0.000 0.185 107 N C 0.300 175.786 175.510 -0.041 0.000 1.068 107 N CA 0.886 54.029 53.050 0.156 0.000 0.911 107 N CB -0.121 38.466 38.487 0.166 0.000 0.961 107 N HN 0.244 nan 8.380 nan 0.000 0.446 108 D N -0.218 120.160 120.400 -0.038 0.000 2.358 108 D HA 0.008 4.646 4.640 -0.003 0.000 0.224 108 D C 1.067 177.263 176.300 -0.173 0.000 1.123 108 D CA -0.190 53.736 54.000 -0.124 0.000 0.833 108 D CB -0.215 40.552 40.800 -0.055 0.000 0.946 108 D HN 0.382 nan 8.370 nan 0.000 0.505 109 F N 0.638 120.457 119.950 -0.219 0.000 2.202 109 F HA 0.027 4.553 4.527 -0.003 0.000 0.301 109 F C -1.073 174.741 175.800 0.022 0.000 1.082 109 F CA 0.405 58.259 58.000 -0.243 0.000 1.313 109 F CB -1.839 36.546 39.000 -1.026 0.000 1.024 109 F HN -0.058 nan 8.300 nan 0.000 0.495 110 P HA -0.065 nan 4.420 nan 0.000 0.229 110 P C 1.732 178.934 177.300 -0.165 0.000 1.160 110 P CA 1.661 64.531 63.100 -0.384 0.000 0.777 110 P CB -0.220 31.136 31.700 -0.573 0.000 0.814 111 S N -0.537 115.056 115.700 -0.179 0.000 2.465 111 S HA -0.099 4.370 4.470 -0.003 0.000 0.241 111 S C 1.603 176.122 174.600 -0.136 0.000 1.000 111 S CA 0.967 59.086 58.200 -0.135 0.000 0.964 111 S CB -1.422 61.704 63.200 -0.123 0.000 0.763 111 S HN 0.148 nan 8.310 nan 0.000 0.512 112 L N 0.339 121.449 121.223 -0.187 0.000 2.592 112 L HA 0.379 4.717 4.340 -0.003 0.000 0.227 112 L C 0.521 177.288 176.870 -0.171 0.000 1.127 112 L CA -0.059 54.590 54.840 -0.317 0.000 0.884 112 L CB -0.254 41.317 42.059 -0.813 0.000 1.065 112 L HN 0.271 nan 8.230 nan 0.000 0.457 113 L N -0.550 120.656 121.223 -0.028 0.000 2.439 113 L HA 0.252 4.590 4.340 -0.003 0.000 0.259 113 L C 1.038 177.917 176.870 0.015 0.000 1.129 113 L CA -0.469 54.401 54.840 0.049 0.000 0.803 113 L CB 1.268 43.382 42.059 0.092 0.000 1.161 113 L HN 0.106 nan 8.230 nan 0.000 0.462 114 S N -0.361 115.362 115.700 0.037 0.000 2.572 114 S HA -0.109 4.359 4.470 -0.003 0.000 0.267 114 S C 0.887 175.527 174.600 0.066 0.000 1.361 114 S CA -0.057 58.176 58.200 0.054 0.000 1.009 114 S CB 0.214 63.448 63.200 0.058 0.000 0.888 114 S HN 0.560 nan 8.310 nan 0.000 0.553 115 Y N 1.886 122.177 120.300 -0.015 0.000 2.128 115 Y HA -0.177 4.372 4.550 -0.003 0.000 0.284 115 Y C 2.556 178.449 175.900 -0.011 0.000 1.154 115 Y CA 2.365 60.455 58.100 -0.017 0.000 1.149 115 Y CB -0.394 38.055 38.460 -0.017 0.000 0.976 115 Y HN 0.887 nan 8.280 nan 0.000 0.505 116 K N -0.081 120.395 120.400 0.126 0.000 2.020 116 K HA -0.245 4.073 4.320 -0.003 0.000 0.212 116 K C 1.645 178.222 176.600 -0.037 0.000 1.050 116 K CA 2.231 58.545 56.287 0.046 0.000 0.929 116 K CB -0.312 32.227 32.500 0.066 0.000 0.714 116 K HN 0.312 nan 8.250 nan 0.000 0.443 117 D N 0.129 120.518 120.400 -0.019 0.000 2.144 117 D HA -0.099 4.539 4.640 -0.003 0.000 0.200 117 D C 1.174 177.439 176.300 -0.058 0.000 0.978 117 D CA 0.627 54.615 54.000 -0.020 0.000 0.833 117 D CB -0.142 40.672 40.800 0.023 0.000 0.961 117 D HN 0.210 nan 8.370 nan 0.000 0.470 121 I N 2.532 123.099 120.570 -0.004 0.000 2.226 121 I HA -0.148 4.020 4.170 -0.003 0.000 0.245 121 I C 2.503 178.641 176.117 0.034 0.000 1.100 121 I CA 1.986 63.316 61.300 0.049 0.000 1.374 121 I CB -1.307 36.709 38.000 0.027 0.000 1.057 121 I HN 0.368 nan 8.210 nan 0.000 0.413 122 A N 0.827 123.625 122.820 -0.037 0.000 1.892 122 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 122 A C 2.438 180.027 177.584 0.009 0.000 1.188 122 A CA 1.659 53.676 52.037 -0.033 0.000 0.631 122 A CB -0.922 18.032 19.000 -0.076 0.000 0.822 122 A HN 0.410 nan 8.150 nan 0.000 0.447 123 L N -0.906 120.322 121.223 0.008 0.000 2.109 123 L HA -0.093 4.245 4.340 -0.003 0.000 0.207 123 L C 2.501 179.406 176.870 0.058 0.000 1.086 123 L CA 0.744 55.598 54.840 0.023 0.000 0.760 123 L CB -0.311 41.755 42.059 0.012 0.000 0.910 123 L HN 0.380 nan 8.230 nan 0.000 0.437 124 L N -0.715 120.567 121.223 0.097 0.000 2.131 124 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 124 L C 2.430 179.407 176.870 0.179 0.000 1.092 124 L CA 0.790 55.730 54.840 0.166 0.000 0.759 124 L CB -0.435 41.792 42.059 0.280 0.000 0.903 124 L HN 0.250 nan 8.230 nan 0.000 0.435 125 I N -0.579 120.095 120.570 0.173 0.000 2.335 125 I HA -0.237 3.931 4.170 -0.003 0.000 0.251 125 I C 2.349 178.536 176.117 0.117 0.000 1.129 125 I CA 1.353 62.767 61.300 0.190 0.000 1.402 125 I CB -0.624 37.474 38.000 0.163 0.000 1.069 125 I HN 0.107 nan 8.210 nan 0.000 0.424 126 V N 0.642 120.593 119.914 0.062 0.000 2.331 126 V HA -0.145 3.973 4.120 -0.003 0.000 0.242 126 V C 2.572 178.667 176.094 0.002 0.000 1.034 126 V CA 1.639 63.947 62.300 0.012 0.000 1.027 126 V CB -0.740 31.084 31.823 0.002 0.000 0.667 126 V HN 0.501 nan 8.190 nan 0.000 0.457 127 S N 1.263 116.972 115.700 0.014 0.000 2.402 127 S HA -0.201 4.268 4.470 -0.003 0.000 0.229 127 S C 1.981 176.552 174.600 -0.047 0.000 1.021 127 S CA 1.782 59.977 58.200 -0.009 0.000 0.974 127 S CB -0.943 62.263 63.200 0.009 0.000 0.800 127 S HN 0.730 nan 8.310 nan 0.000 0.484 128 T N -0.363 114.157 114.554 -0.057 0.000 3.072 128 T HA 0.149 4.497 4.350 -0.003 0.000 0.266 128 T C 1.859 176.466 174.700 -0.154 0.000 1.127 128 T CA 0.067 62.034 62.100 -0.221 0.000 1.107 128 T CB -0.279 68.333 68.868 -0.426 0.000 0.910 128 T HN 0.204 nan 8.240 nan 0.000 0.513 129 R N 1.927 122.399 120.500 -0.046 0.000 2.080 129 R HA 0.054 4.392 4.340 -0.003 0.000 0.236 129 R C 2.101 178.371 176.300 -0.050 0.000 1.137 129 R CA 1.423 57.509 56.100 -0.024 0.000 0.943 129 R CB -0.302 29.957 30.300 -0.069 0.000 0.846 129 R HN 0.492 nan 8.270 nan 0.000 0.431 130 K N -0.167 120.194 120.400 -0.065 0.000 2.360 130 K HA 0.147 4.465 4.320 -0.003 0.000 0.196 130 K C 0.101 176.658 176.600 -0.072 0.000 1.049 130 K CA -0.020 56.232 56.287 -0.060 0.000 1.049 130 K CB 0.548 33.019 32.500 -0.049 0.000 0.881 130 K HN 0.111 nan 8.250 nan 0.000 0.542 131 N N 2.508 121.151 118.700 -0.096 0.000 3.044 131 N HA 0.132 4.870 4.740 -0.003 0.000 0.254 131 N C -0.890 174.506 175.510 -0.192 0.000 1.253 131 N CA -0.213 52.773 53.050 -0.108 0.000 0.944 131 N CB 0.845 39.286 38.487 -0.076 0.000 1.217 131 N HN -0.065 nan 8.380 nan 0.000 0.498 132 R N 1.485 121.860 120.500 -0.207 0.000 2.316 132 R HA 0.279 4.617 4.340 -0.003 0.000 0.314 132 R C -2.122 173.958 176.300 -0.367 0.000 1.069 132 R CA -1.336 54.559 56.100 -0.342 0.000 0.959 132 R CB 0.063 30.242 30.300 -0.201 0.000 0.987 132 R HN 0.222 nan 8.270 nan 0.000 0.446 133 P HA 0.000 nan 4.420 nan 0.000 0.266 133 P C -0.440 176.683 177.300 -0.294 0.000 1.193 133 P CA 0.339 63.133 63.100 -0.511 0.000 0.770 133 P CB 0.683 31.675 31.700 -1.181 0.000 0.836 134 S N 0.309 115.929 115.700 -0.133 0.000 2.547 134 S HA 0.586 5.054 4.470 -0.003 0.000 0.270 134 S C 0.212 174.813 174.600 0.000 0.000 1.150 134 S CA 0.273 58.438 58.200 -0.058 0.000 0.850 134 S CB 1.114 64.285 63.200 -0.048 0.000 1.118 134 S HN 0.839 nan 8.310 nan 0.000 0.461 135 G N 1.174 109.983 108.800 0.014 0.000 2.144 135 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.218 135 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.218 135 G C -0.009 174.920 174.900 0.048 0.000 0.988 135 G CA 0.648 45.766 45.100 0.029 0.000 0.659 135 G HN 1.831 nan 8.290 nan 0.000 0.522 136 S N -1.247 114.492 115.700 0.065 0.000 2.656 136 S HA 0.845 5.313 4.470 -0.003 0.000 0.273 136 S C 0.032 174.682 174.600 0.083 0.000 1.168 136 S CA 0.484 58.733 58.200 0.082 0.000 0.817 136 S CB 1.435 64.710 63.200 0.125 0.000 1.146 136 S HN 1.842 nan 8.310 nan 0.000 0.475 137 S N 0.365 116.112 115.700 0.078 0.000 2.600 137 S HA 0.335 4.803 4.470 -0.003 0.000 0.265 137 S C 1.141 175.812 174.600 0.119 0.000 1.325 137 S CA -0.381 57.859 58.200 0.068 0.000 1.002 137 S CB 0.381 63.605 63.200 0.041 0.000 0.921 137 S HN 1.152 nan 8.310 nan 0.000 0.554 138 L N 1.129 122.408 121.223 0.092 0.000 2.042 138 L HA -0.122 4.216 4.340 -0.003 0.000 0.210 138 L C 2.805 179.781 176.870 0.177 0.000 1.076 138 L CA 2.330 57.254 54.840 0.141 0.000 0.749 138 L CB -1.210 40.874 42.059 0.042 0.000 0.893 138 L HN 1.011 nan 8.230 nan 0.000 0.432 139 Q N -0.834 119.015 119.800 0.083 0.000 2.084 139 Q HA -0.224 4.115 4.340 -0.003 0.000 0.202 139 Q C 2.131 178.175 176.000 0.073 0.000 0.978 139 Q CA 1.961 57.795 55.803 0.051 0.000 0.844 139 Q CB -0.247 28.494 28.738 0.006 0.000 0.898 139 Q HN 0.655 nan 8.270 nan 0.000 0.426 140 A N 0.068 122.944 122.820 0.092 0.000 1.902 140 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 140 A C 1.721 179.376 177.584 0.118 0.000 1.181 140 A CA 1.356 53.444 52.037 0.085 0.000 0.623 140 A CB -1.303 17.749 19.000 0.087 0.000 0.818 140 A HN 0.783 nan 8.150 nan 0.000 0.443 141 W N 0.659 121.977 121.300 0.030 0.000 2.355 141 W HA -0.170 4.488 4.660 -0.003 0.000 0.309 141 W C 1.798 178.346 176.519 0.050 0.000 1.206 141 W CA 1.975 59.349 57.345 0.049 0.000 1.284 141 W CB -0.299 29.216 29.460 0.091 0.000 1.145 141 W HN 0.300 nan 8.180 nan 0.000 0.502 142 I N 0.956 121.564 120.570 0.064 0.000 2.151 142 I HA -0.391 3.777 4.170 -0.003 0.000 0.243 142 I C 2.406 178.377 176.117 -0.244 0.000 1.080 142 I CA 1.861 63.059 61.300 -0.171 0.000 1.339 142 I CB -0.677 37.336 38.000 0.022 0.000 1.039 142 I HN -0.035 nan 8.210 nan 0.000 0.409 143 K N 0.515 120.841 120.400 -0.124 0.000 2.147 143 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 143 K C 2.183 178.698 176.600 -0.143 0.000 1.049 143 K CA 1.763 57.990 56.287 -0.100 0.000 0.936 143 K CB -0.220 32.254 32.500 -0.044 0.000 0.722 143 K HN 0.436 nan 8.250 nan 0.000 0.446 144 S N 0.301 115.876 115.700 -0.208 0.000 2.481 144 S HA -0.065 4.403 4.470 -0.003 0.000 0.231 144 S C 1.725 176.157 174.600 -0.281 0.000 0.996 144 S CA 0.596 58.669 58.200 -0.212 0.000 0.942 144 S CB 0.112 63.194 63.200 -0.197 0.000 0.768 144 S HN 0.177 nan 8.310 nan 0.000 0.520 145 Q N 0.239 119.795 119.800 -0.406 0.000 2.387 145 Q HA 0.421 4.759 4.340 -0.003 0.000 0.212 145 Q C 0.007 175.882 176.000 -0.209 0.000 0.925 145 Q CA 0.602 56.175 55.803 -0.383 0.000 0.901 145 Q CB 0.542 28.881 28.738 -0.666 0.000 1.020 145 Q HN 0.466 nan 8.270 nan 0.000 0.545 146 V N 1.287 121.096 119.914 -0.174 0.000 2.733 146 V HA 0.177 4.295 4.120 -0.003 0.000 0.306 146 V C 0.659 176.725 176.094 -0.048 0.000 1.084 146 V CA 0.000 62.254 62.300 -0.078 0.000 0.905 146 V CB 2.008 33.808 31.823 -0.039 0.000 1.010 146 V HN 0.268 nan 8.190 nan 0.000 0.424 147 S N 1.204 116.895 115.700 -0.016 0.000 2.478 147 S HA -0.004 4.465 4.470 -0.003 0.000 0.222 147 S C 0.696 175.316 174.600 0.034 0.000 1.008 147 S CA 0.347 58.547 58.200 0.001 0.000 0.928 147 S CB -0.080 63.122 63.200 0.003 0.000 0.781 147 S HN 0.797 nan 8.310 nan 0.000 0.518 148 D N 2.763 123.200 120.400 0.061 0.000 2.502 148 D HA -0.037 4.601 4.640 -0.003 0.000 0.249 148 D C 0.944 177.326 176.300 0.137 0.000 1.188 148 D CA 0.304 54.374 54.000 0.117 0.000 0.890 148 D CB 0.620 41.519 40.800 0.165 0.000 1.140 148 D HN 0.551 nan 8.370 nan 0.000 0.505 149 E N 4.577 124.864 120.200 0.146 0.000 2.267 149 E HA -0.176 4.172 4.350 -0.003 0.000 0.197 149 E C 1.702 178.429 176.600 0.210 0.000 0.998 149 E CA 0.530 57.013 56.400 0.139 0.000 0.830 149 E CB -0.134 29.645 29.700 0.133 0.000 0.751 149 E HN 0.782 nan 8.360 nan 0.000 0.491 150 W N 1.165 122.541 121.300 0.126 0.000 2.304 150 W HA -0.278 4.380 4.660 -0.003 0.000 0.315 150 W C 1.355 177.972 176.519 0.162 0.000 1.233 150 W CA 1.052 58.505 57.345 0.180 0.000 1.261 150 W CB -0.313 29.242 29.460 0.159 0.000 1.150 150 W HN 0.117 nan 8.180 nan 0.000 0.494 151 L N 0.474 121.588 121.223 -0.181 0.000 2.141 151 L HA -0.271 4.068 4.340 -0.003 0.000 0.209 151 L C 2.486 179.222 176.870 -0.223 0.000 1.094 151 L CA 0.779 55.417 54.840 -0.337 0.000 0.763 151 L CB -0.842 41.152 42.059 -0.108 0.000 0.908 151 L HN -0.010 nan 8.230 nan 0.000 0.437 152 I N -0.129 120.370 120.570 -0.119 0.000 2.286 152 I HA -0.183 3.985 4.170 -0.003 0.000 0.245 152 I C 2.506 178.532 176.117 -0.152 0.000 1.104 152 I CA 1.209 62.445 61.300 -0.107 0.000 1.397 152 I CB -0.980 36.987 38.000 -0.055 0.000 1.072 152 I HN 0.227 nan 8.210 nan 0.000 0.417 153 K N 0.460 120.768 120.400 -0.154 0.000 2.032 153 K HA -0.194 4.125 4.320 -0.003 0.000 0.209 153 K C 2.140 178.605 176.600 -0.226 0.000 1.048 153 K CA 1.316 57.464 56.287 -0.233 0.000 0.927 153 K CB -1.042 31.232 32.500 -0.376 0.000 0.712 153 K HN 0.232 nan 8.250 nan 0.000 0.441 154 F N 1.896 121.520 119.950 -0.542 0.000 2.102 154 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 154 F C 2.226 177.818 175.800 -0.346 0.000 1.105 154 F CA 1.344 58.971 58.000 -0.622 0.000 1.239 154 F CB -0.599 37.614 39.000 -1.313 0.000 0.991 154 F HN 0.024 nan 8.300 nan 0.000 0.474 155 A N 0.034 122.579 122.820 -0.460 0.000 1.908 155 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 155 A C 2.016 179.459 177.584 -0.234 0.000 1.181 155 A CA 2.062 53.870 52.037 -0.382 0.000 0.627 155 A CB -1.111 17.755 19.000 -0.224 0.000 0.818 155 A HN 0.448 nan 8.150 nan 0.000 0.445 156 D N -0.762 119.515 120.400 -0.205 0.000 2.144 156 D HA -0.096 4.542 4.640 -0.003 0.000 0.199 156 D C 2.276 178.486 176.300 -0.151 0.000 0.984 156 D CA 1.472 55.366 54.000 -0.176 0.000 0.834 156 D CB -0.249 40.455 40.800 -0.160 0.000 0.955 156 D HN 0.412 nan 8.370 nan 0.000 0.465 157 S N -0.610 115.006 115.700 -0.140 0.000 2.355 157 S HA -0.165 4.303 4.470 -0.003 0.000 0.222 157 S C 1.901 176.474 174.600 -0.044 0.000 1.031 157 S CA 0.677 58.842 58.200 -0.059 0.000 0.993 157 S CB -0.480 62.717 63.200 -0.005 0.000 0.859 157 S HN 0.249 nan 8.310 nan 0.000 0.453 158 F N 1.858 121.627 119.950 -0.301 0.000 2.095 158 F HA -0.134 4.391 4.527 -0.003 0.000 0.298 158 F C 2.461 178.181 175.800 -0.133 0.000 1.104 158 F CA 1.728 59.584 58.000 -0.240 0.000 1.232 158 F CB -0.988 37.739 39.000 -0.456 0.000 0.987 158 F HN 0.321 nan 8.300 nan 0.000 0.475 159 C N 0.769 119.909 119.300 -0.266 0.000 2.440 159 C HA -0.021 4.437 4.460 -0.003 0.000 0.278 159 C C 3.094 177.904 174.990 -0.301 0.000 1.295 159 C CA 1.105 59.921 59.018 -0.337 0.000 1.738 159 C CB -1.912 25.714 27.740 -0.190 0.000 1.987 159 C HN 0.740 nan 8.230 nan 0.000 0.492 160 G N -0.584 108.099 108.800 -0.195 0.000 2.404 160 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.215 160 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.215 160 G C 1.590 176.507 174.900 0.028 0.000 1.174 160 G CA 0.745 45.806 45.100 -0.065 0.000 0.780 160 G HN 0.683 nan 8.290 nan 0.000 0.537 161 W N 1.720 122.908 121.300 -0.186 0.000 2.378 161 W HA 0.001 4.659 4.660 -0.002 0.000 0.313 161 W C 2.480 178.736 176.519 -0.439 0.000 1.197 161 W CA 2.025 59.215 57.345 -0.258 0.000 1.304 161 W CB -0.354 28.957 29.460 -0.247 0.000 1.148 161 W HN 0.305 nan 8.180 nan 0.000 0.494 162 A N 0.336 122.872 122.820 -0.472 0.000 1.929 162 A HA -0.033 4.286 4.320 -0.003 0.000 0.216 162 A C 2.049 179.313 177.584 -0.533 0.000 1.176 162 A CA 1.616 53.292 52.037 -0.603 0.000 0.628 162 A CB -0.725 17.762 19.000 -0.854 0.000 0.816 162 A HN 0.374 nan 8.150 nan 0.000 0.444 163 L N -2.489 118.468 121.223 -0.443 0.000 2.920 163 L HA 0.248 4.586 4.340 -0.003 0.000 0.257 163 L C 0.903 177.655 176.870 -0.197 0.000 1.150 163 L CA 0.364 55.024 54.840 -0.300 0.000 0.959 163 L CB 0.428 42.337 42.059 -0.250 0.000 1.321 163 L HN 0.206 nan 8.230 nan 0.000 0.555 164 S N 1.269 116.876 115.700 -0.155 0.000 3.631 164 S HA -0.135 4.333 4.470 -0.003 0.000 0.366 164 S C -0.218 174.471 174.600 0.147 0.000 0.993 164 S CA 0.565 58.823 58.200 0.097 0.000 1.167 164 S CB -1.021 62.263 63.200 0.140 0.000 0.909 164 S HN 0.305 nan 8.310 nan 0.000 0.478 165 L N 0.486 121.632 121.223 -0.128 0.000 2.409 165 L HA 0.610 4.948 4.340 -0.003 0.000 0.255 165 L C 0.022 176.504 176.870 -0.647 0.000 1.027 165 L CA -1.274 53.377 54.840 -0.316 0.000 0.834 165 L CB 1.233 43.193 42.059 -0.165 0.000 1.426 165 L HN -0.070 nan 8.230 nan 0.000 0.411 166 K N 0.100 120.077 120.400 -0.705 0.000 2.098 166 K HA 0.233 4.551 4.320 -0.003 0.000 0.257 166 K C 0.943 177.393 176.600 -0.251 0.000 0.999 166 K CA -0.066 55.922 56.287 -0.499 0.000 0.924 166 K CB 1.648 33.907 32.500 -0.403 0.000 1.028 166 K HN 0.740 nan 8.250 nan 0.000 0.466 167 S N -0.063 115.527 115.700 -0.183 0.000 2.474 167 S HA -0.147 4.321 4.470 -0.003 0.000 0.235 167 S C 0.932 175.493 174.600 -0.064 0.000 0.997 167 S CA 1.323 59.459 58.200 -0.107 0.000 0.949 167 S CB -0.216 62.930 63.200 -0.090 0.000 0.766 167 S HN 0.656 nan 8.310 nan 0.000 0.517 168 D N 1.101 121.459 120.400 -0.070 0.000 2.328 168 D HA 0.008 4.646 4.640 -0.003 0.000 0.226 168 D C 0.925 177.208 176.300 -0.029 0.000 1.066 168 D CA 0.193 54.173 54.000 -0.032 0.000 0.861 168 D CB -0.378 40.407 40.800 -0.024 0.000 0.912 168 D HN 0.664 nan 8.370 nan 0.000 0.521 169 E N -0.399 119.768 120.200 -0.054 0.000 2.630 169 E HA 0.190 4.538 4.350 -0.003 0.000 0.218 169 E C -0.432 176.146 176.600 -0.037 0.000 0.977 169 E CA -0.194 56.182 56.400 -0.040 0.000 1.038 169 E CB 1.972 31.640 29.700 -0.053 0.000 1.051 169 E HN 0.034 nan 8.360 nan 0.000 0.487 170 V N 2.392 122.283 119.914 -0.037 0.000 2.588 170 V HA 0.372 4.490 4.120 -0.003 0.000 0.304 170 V C -2.754 173.336 176.094 -0.007 0.000 1.042 170 V CA -2.778 59.505 62.300 -0.029 0.000 0.877 170 V CB 2.059 33.854 31.823 -0.046 0.000 0.996 170 V HN -0.087 nan 8.190 nan 0.000 0.425 171 P HA 0.081 nan 4.420 nan 0.000 0.268 171 P C 0.737 178.046 177.300 0.015 0.000 1.204 171 P CA 0.301 63.409 63.100 0.012 0.000 0.768 171 P CB 1.222 32.927 31.700 0.008 0.000 0.842 172 V N 3.755 123.688 119.914 0.032 0.000 2.392 172 V HA -0.247 3.871 4.120 -0.003 0.000 0.249 172 V C 2.073 178.207 176.094 0.066 0.000 1.059 172 V CA 2.303 64.624 62.300 0.035 0.000 1.051 172 V CB -0.930 30.907 31.823 0.023 0.000 0.658 172 V HN 0.678 nan 8.190 nan 0.000 0.455 173 E N 0.021 120.242 120.200 0.034 0.000 2.153 173 E HA -0.314 4.034 4.350 -0.003 0.000 0.194 173 E C 1.973 178.606 176.600 0.055 0.000 0.988 173 E CA 1.789 58.216 56.400 0.045 0.000 0.811 173 E CB -0.436 29.265 29.700 0.002 0.000 0.746 173 E HN 0.744 nan 8.360 nan 0.000 0.466 174 E N 1.418 121.634 120.200 0.026 0.000 2.072 174 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 174 E C 2.166 178.769 176.600 0.004 0.000 0.985 174 E CA 1.387 57.797 56.400 0.016 0.000 0.801 174 E CB -0.151 29.550 29.700 0.001 0.000 0.750 174 E HN 0.149 nan 8.360 nan 0.000 0.452 175 V N 0.192 120.085 119.914 -0.035 0.000 2.407 175 V HA -0.198 3.920 4.120 -0.003 0.000 0.248 175 V C 1.956 177.902 176.094 -0.247 0.000 1.055 175 V CA 1.735 63.955 62.300 -0.134 0.000 1.049 175 V CB -0.615 31.067 31.823 -0.235 0.000 0.662 175 V HN 0.261 nan 8.190 nan 0.000 0.455 176 F N 0.438 120.325 119.950 -0.104 0.000 2.234 176 F HA -0.089 4.436 4.527 -0.003 0.000 0.299 176 F C 2.406 178.184 175.800 -0.036 0.000 1.087 176 F CA 1.604 59.544 58.000 -0.099 0.000 1.340 176 F CB -0.293 38.605 39.000 -0.170 0.000 1.031 176 F HN 0.169 nan 8.300 nan 0.000 0.500 177 E N 0.955 121.221 120.200 0.110 0.000 2.072 177 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 177 E C 2.113 178.752 176.600 0.065 0.000 0.985 177 E CA 1.336 57.784 56.400 0.080 0.000 0.801 177 E CB -0.441 29.296 29.700 0.062 0.000 0.750 177 E HN 0.425 nan 8.360 nan 0.000 0.452 178 I N 0.253 120.847 120.570 0.040 0.000 2.208 178 I HA -0.280 3.889 4.170 -0.003 0.000 0.245 178 I C 2.256 178.385 176.117 0.020 0.000 1.097 178 I CA 1.091 62.419 61.300 0.048 0.000 1.363 178 I CB -0.264 37.777 38.000 0.069 0.000 1.051 178 I HN 0.191 nan 8.210 nan 0.000 0.413 179 I N 0.375 120.920 120.570 -0.042 0.000 2.226 179 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 179 I C 2.555 178.677 176.117 0.009 0.000 1.100 179 I CA 1.272 62.523 61.300 -0.082 0.000 1.374 179 I CB -0.292 37.634 38.000 -0.124 0.000 1.057 179 I HN 0.214 nan 8.210 nan 0.000 0.413 180 E N 1.228 121.502 120.200 0.122 0.000 2.110 180 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 180 E C 0.887 177.522 176.600 0.059 0.000 0.988 180 E CA 0.791 57.301 56.400 0.184 0.000 0.804 180 E CB -0.053 29.719 29.700 0.120 0.000 0.745 180 E HN 0.361 nan 8.360 nan 0.000 0.458 184 R N -0.139 120.264 120.500 -0.162 0.000 2.073 184 R HA 0.028 4.366 4.340 -0.003 0.000 0.229 184 R C 0.669 176.703 176.300 -0.443 0.000 1.120 184 R CA 2.185 57.981 56.100 -0.507 0.000 0.967 184 R CB -0.152 29.449 30.300 -1.165 0.000 0.862 184 R HN 0.237 nan 8.270 nan 0.000 0.436 185 F N -1.312 118.675 119.950 0.062 0.000 2.784 185 F HA 0.396 4.921 4.527 -0.003 0.000 0.323 185 F C 1.080 176.900 175.800 0.034 0.000 1.085 185 F CA 0.269 58.295 58.000 0.043 0.000 1.196 185 F CB 0.490 39.510 39.000 0.033 0.000 1.053 185 F HN 0.158 nan 8.300 nan 0.000 0.578 186 G N 0.306 109.200 108.800 0.158 0.000 2.660 186 G HA2 0.175 4.133 3.960 -0.003 0.000 0.247 186 G HA3 0.175 4.133 3.960 -0.003 0.000 0.247 186 G C 0.229 175.175 174.900 0.077 0.000 1.328 186 G CA -0.738 44.421 45.100 0.098 0.000 0.884 186 G HN 0.598 nan 8.290 nan 0.000 0.531 187 G N -1.131 107.695 108.800 0.044 0.000 2.510 187 G HA2 0.794 4.752 3.960 -0.003 0.000 0.280 187 G HA3 0.794 4.752 3.960 -0.003 0.000 0.280 187 G C 0.962 175.882 174.900 0.035 0.000 1.386 187 G CA 1.148 46.257 45.100 0.015 0.000 1.047 187 G HN 2.081 nan 8.290 nan 0.000 0.527 188 T N -2.873 111.696 114.554 0.024 0.000 2.748 188 T HA 0.553 4.901 4.350 -0.003 0.000 0.304 188 T C 0.439 175.177 174.700 0.063 0.000 1.041 188 T CA 0.290 62.421 62.100 0.052 0.000 1.033 188 T CB 1.268 70.177 68.868 0.068 0.000 0.995 188 T HN 1.375 nan 8.240 nan 0.000 0.536 189 G N -0.334 108.513 108.800 0.078 0.000 2.649 189 G HA2 0.606 4.564 3.960 -0.003 0.000 0.290 189 G HA3 0.606 4.564 3.960 -0.003 0.000 0.290 189 G C -1.710 173.247 174.900 0.095 0.000 1.426 189 G CA -1.116 44.031 45.100 0.079 0.000 0.794 189 G HN 0.872 nan 8.290 nan 0.000 0.483 190 I N 1.903 122.525 120.570 0.087 0.000 2.447 190 I HA 0.354 4.522 4.170 -0.003 0.000 0.287 190 I C -2.244 173.913 176.117 0.068 0.000 1.023 190 I CA -2.220 59.133 61.300 0.089 0.000 1.083 190 I CB 3.139 41.190 38.000 0.086 0.000 1.245 190 I HN 0.196 nan 8.210 nan 0.000 0.434 191 P HA 0.079 nan 4.420 nan 0.000 0.276 191 P C -0.505 176.805 177.300 0.016 0.000 1.230 191 P CA -0.227 62.906 63.100 0.055 0.000 0.776 191 P CB 0.832 32.583 31.700 0.085 0.000 0.888 192 E N 1.750 121.958 120.200 0.013 0.000 2.465 192 E HA 0.182 4.530 4.350 -0.003 0.000 0.260 192 E C 1.121 177.705 176.600 -0.026 0.000 0.980 192 E CA 0.843 57.239 56.400 -0.008 0.000 0.927 192 E CB -0.443 29.258 29.700 0.001 0.000 0.934 192 E HN 0.804 nan 8.360 nan 0.000 0.459 193 G N 2.768 111.531 108.800 -0.061 0.000 2.176 193 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.253 193 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.253 193 G C 0.698 175.507 174.900 -0.151 0.000 0.979 193 G CA 0.116 45.167 45.100 -0.080 0.000 0.641 193 G HN 1.420 nan 8.290 nan 0.000 0.530 194 G N -1.482 107.197 108.800 -0.202 0.000 2.645 194 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.246 194 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.246 194 G C 1.368 176.231 174.900 -0.063 0.000 1.322 194 G CA 0.798 45.708 45.100 -0.318 0.000 0.898 194 G HN 1.345 nan 8.290 nan 0.000 0.573 195 C N -0.086 119.248 119.300 0.057 0.000 2.385 195 C HA -0.086 4.372 4.460 -0.003 0.000 0.275 195 C C 2.920 177.904 174.990 -0.011 0.000 1.207 195 C CA 2.100 60.971 59.018 -0.244 0.000 1.760 195 C CB -1.081 26.290 27.740 -0.615 0.000 2.051 195 C HN 0.797 nan 8.230 nan 0.000 0.467 196 K N 0.545 120.953 120.400 0.013 0.000 2.209 196 K HA -0.109 4.209 4.320 -0.003 0.000 0.204 196 K C 2.055 178.683 176.600 0.046 0.000 1.048 196 K CA 1.454 57.767 56.287 0.043 0.000 0.940 196 K CB -0.446 32.073 32.500 0.032 0.000 0.729 196 K HN 0.571 nan 8.250 nan 0.000 0.451 197 G N 1.354 110.172 108.800 0.030 0.000 2.440 197 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.218 197 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.218 197 G C 1.438 176.376 174.900 0.063 0.000 1.154 197 G CA 0.914 46.034 45.100 0.034 0.000 0.767 197 G HN 0.263 nan 8.290 nan 0.000 0.552 198 I N 0.650 121.288 120.570 0.112 0.000 2.286 198 I HA -0.082 4.087 4.170 -0.003 0.000 0.245 198 I C 2.523 178.700 176.117 0.101 0.000 1.104 198 I CA 0.305 61.683 61.300 0.130 0.000 1.397 198 I CB -0.113 38.029 38.000 0.238 0.000 1.072 198 I HN 0.056 nan 8.210 nan 0.000 0.417 199 I N 0.824 121.471 120.570 0.128 0.000 2.163 199 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 199 I C 2.179 178.325 176.117 0.048 0.000 1.085 199 I CA 1.773 63.126 61.300 0.089 0.000 1.347 199 I CB -1.404 36.660 38.000 0.106 0.000 1.044 199 I HN 0.253 nan 8.210 nan 0.000 0.408 200 D N 1.048 121.475 120.400 0.044 0.000 2.123 200 D HA -0.126 4.512 4.640 -0.003 0.000 0.196 200 D C 2.283 178.596 176.300 0.021 0.000 0.992 200 D CA 1.666 55.682 54.000 0.026 0.000 0.833 200 D CB -0.136 40.677 40.800 0.022 0.000 0.954 200 D HN 0.322 nan 8.370 nan 0.000 0.455 201 A N 0.490 123.327 122.820 0.028 0.000 1.908 201 A HA -0.138 4.180 4.320 -0.003 0.000 0.218 201 A C 2.393 179.990 177.584 0.022 0.000 1.181 201 A CA 1.015 53.067 52.037 0.025 0.000 0.627 201 A CB -0.782 18.237 19.000 0.033 0.000 0.818 201 A HN 0.225 nan 8.150 nan 0.000 0.445 202 L N -0.895 120.341 121.223 0.021 0.000 2.093 202 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 202 L C 2.571 179.443 176.870 0.004 0.000 1.085 202 L CA 1.486 56.334 54.840 0.014 0.000 0.755 202 L CB -0.534 41.523 42.059 -0.004 0.000 0.904 202 L HN 0.463 nan 8.230 nan 0.000 0.435 203 E N -0.528 119.672 120.200 0.000 0.000 2.110 203 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 203 E C 2.086 178.678 176.600 -0.012 0.000 0.988 203 E CA 1.708 58.101 56.400 -0.012 0.000 0.804 203 E CB -0.104 29.590 29.700 -0.011 0.000 0.745 203 E HN 0.432 nan 8.360 nan 0.000 0.458 204 T N 0.713 115.265 114.554 -0.003 0.000 2.720 204 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 204 T C 2.074 176.772 174.700 -0.003 0.000 1.037 204 T CA 1.148 63.246 62.100 -0.003 0.000 1.144 204 T CB -0.190 68.680 68.868 0.003 0.000 0.864 204 T HN -0.012 nan 8.240 nan 0.000 0.444 205 V N 1.233 121.149 119.914 0.004 0.000 2.358 205 V HA -0.113 4.005 4.120 -0.003 0.000 0.246 205 V C 2.363 178.458 176.094 0.001 0.000 1.047 205 V CA 1.356 63.661 62.300 0.007 0.000 1.035 205 V CB -0.612 31.224 31.823 0.022 0.000 0.658 205 V HN 0.482 nan 8.190 nan 0.000 0.452 206 I N -0.002 120.566 120.570 -0.004 0.000 2.179 206 I HA -0.255 3.913 4.170 -0.003 0.000 0.242 206 I C 2.741 178.843 176.117 -0.025 0.000 1.088 206 I CA 1.927 63.218 61.300 -0.015 0.000 1.357 206 I CB -0.508 37.474 38.000 -0.029 0.000 1.051 206 I HN 0.331 nan 8.210 nan 0.000 0.409 207 S N 0.640 116.322 115.700 -0.029 0.000 2.356 207 S HA -0.180 4.288 4.470 -0.003 0.000 0.223 207 S C 2.218 176.805 174.600 -0.021 0.000 1.032 207 S CA 1.423 59.604 58.200 -0.031 0.000 1.005 207 S CB -0.280 62.902 63.200 -0.030 0.000 0.867 207 S HN 0.461 nan 8.310 nan 0.000 0.449 208 A N 1.556 124.367 122.820 -0.014 0.000 2.019 208 A HA -0.016 4.302 4.320 -0.003 0.000 0.219 208 A C 1.716 179.293 177.584 -0.012 0.000 1.164 208 A CA 1.394 53.424 52.037 -0.011 0.000 0.644 208 A CB -0.458 18.538 19.000 -0.008 0.000 0.805 208 A HN 0.670 nan 8.150 nan 0.000 0.449 209 N N -0.920 117.773 118.700 -0.012 0.000 2.251 209 N HA 0.201 4.940 4.740 -0.003 0.000 0.217 209 N C 0.937 176.440 175.510 -0.012 0.000 1.124 209 N CA 0.804 53.847 53.050 -0.012 0.000 0.843 209 N CB 0.630 39.111 38.487 -0.010 0.000 1.024 209 N HN 0.586 nan 8.380 nan 0.000 0.501 210 G N 0.279 109.070 108.800 -0.014 0.000 2.143 210 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.249 210 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.249 210 G C 0.475 175.364 174.900 -0.018 0.000 0.981 210 G CA 0.074 45.166 45.100 -0.013 0.000 0.665 210 G HN 0.528 nan 8.290 nan 0.000 0.528 211 G N -0.439 108.344 108.800 -0.028 0.000 2.507 211 G HA2 0.571 4.529 3.960 -0.003 0.000 0.271 211 G HA3 0.571 4.529 3.960 -0.003 0.000 0.271 211 G C -0.137 174.705 174.900 -0.097 0.000 1.189 211 G CA -0.354 44.718 45.100 -0.047 0.000 0.859 211 G HN 0.428 nan 8.290 nan 0.000 0.542 212 K N 0.311 120.613 120.400 -0.162 0.000 2.324 212 K HA 0.516 4.834 4.320 -0.003 0.000 0.253 212 K C -0.847 175.454 176.600 -0.498 0.000 0.932 212 K CA -0.538 55.566 56.287 -0.305 0.000 0.799 212 K CB 2.655 34.967 32.500 -0.315 0.000 1.154 212 K HN 0.313 nan 8.250 nan 0.000 0.425 213 I N 3.127 123.385 120.570 -0.521 0.000 2.406 213 I HA 0.259 4.427 4.170 -0.003 0.000 0.290 213 I C -0.594 175.178 176.117 -0.575 0.000 0.999 213 I CA -0.882 60.117 61.300 -0.502 0.000 1.124 213 I CB 1.306 39.162 38.000 -0.240 0.000 1.289 213 I HN 0.458 nan 8.210 nan 0.000 0.441 214 H N 4.329 123.228 119.070 -0.285 0.000 2.638 214 H HA 0.312 4.866 4.556 -0.003 0.000 0.317 214 H C -0.111 175.157 175.328 -0.100 0.000 1.006 214 H CA -0.519 55.397 56.048 -0.219 0.000 1.222 214 H CB 1.563 31.103 29.762 -0.369 0.000 1.419 214 H HN 0.586 nan 8.280 nan 0.000 0.489 215 T N -1.383 113.206 114.554 0.057 0.000 2.902 215 T HA 0.434 4.782 4.350 -0.003 0.000 0.280 215 T C 1.243 175.987 174.700 0.072 0.000 0.992 215 T CA -0.205 61.928 62.100 0.055 0.000 1.015 215 T CB 1.406 70.292 68.868 0.031 0.000 1.044 215 T HN 0.728 nan 8.240 nan 0.000 0.520 216 G N 0.962 109.798 108.800 0.061 0.000 2.198 216 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.260 216 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.260 216 G C -0.178 174.766 174.900 0.072 0.000 1.025 216 G CA 0.174 45.306 45.100 0.053 0.000 0.769 216 G HN 0.924 nan 8.290 nan 0.000 0.507 217 Q N -0.289 119.576 119.800 0.107 0.000 2.320 217 Q HA 0.386 4.724 4.340 -0.003 0.000 0.268 217 Q C -0.491 175.584 176.000 0.125 0.000 1.023 217 Q CA -0.549 55.337 55.803 0.139 0.000 0.744 217 Q CB 1.994 30.886 28.738 0.255 0.000 1.246 217 Q HN 0.544 nan 8.270 nan 0.000 0.462 218 E N 2.493 122.734 120.200 0.069 0.000 2.200 218 E HA 0.268 4.616 4.350 -0.003 0.000 0.283 218 E C -0.826 175.780 176.600 0.010 0.000 1.015 218 E CA -0.535 55.890 56.400 0.042 0.000 0.819 218 E CB 1.118 30.830 29.700 0.021 0.000 1.081 218 E HN 0.268 nan 8.360 nan 0.000 0.397 219 V N 4.614 124.527 119.914 -0.001 0.000 2.508 219 V HA -0.007 4.111 4.120 -0.003 0.000 0.281 219 V C 1.084 177.156 176.094 -0.036 0.000 1.041 219 V CA 0.587 62.853 62.300 -0.058 0.000 1.016 219 V CB 1.095 32.878 31.823 -0.065 0.000 0.984 219 V HN 0.859 nan 8.190 nan 0.000 0.478 220 S N 3.083 118.755 115.700 -0.047 0.000 2.512 220 S HA 0.292 4.760 4.470 -0.003 0.000 0.216 220 S C 0.333 174.912 174.600 -0.035 0.000 1.006 220 S CA -0.252 57.929 58.200 -0.031 0.000 0.915 220 S CB 0.290 63.474 63.200 -0.027 0.000 0.824 220 S HN 0.690 nan 8.310 nan 0.000 0.497 221 K N 0.410 120.778 120.400 -0.053 0.000 2.572 221 K HA 0.496 4.815 4.320 -0.003 0.000 0.263 221 K C -2.127 174.427 176.600 -0.078 0.000 0.932 221 K CA -0.694 55.558 56.287 -0.058 0.000 0.838 221 K CB 1.543 34.010 32.500 -0.056 0.000 1.366 221 K HN 0.177 nan 8.250 nan 0.000 0.425 222 I N 5.169 125.687 120.570 -0.087 0.000 2.321 222 I HA 0.251 4.419 4.170 -0.003 0.000 0.291 222 I C -0.257 175.770 176.117 -0.150 0.000 0.998 222 I CA -0.883 60.349 61.300 -0.113 0.000 1.227 222 I CB 1.085 39.017 38.000 -0.115 0.000 1.368 222 I HN 0.389 nan 8.210 nan 0.000 0.466 223 L N 7.016 128.159 121.223 -0.133 0.000 2.319 223 L HA 0.400 4.739 4.340 -0.003 0.000 0.280 223 L C -0.306 176.452 176.870 -0.186 0.000 1.099 223 L CA -0.269 54.488 54.840 -0.138 0.000 0.828 223 L CB 0.452 42.453 42.059 -0.095 0.000 1.150 223 L HN 0.398 nan 8.230 nan 0.000 0.442 224 I N 3.169 123.600 120.570 -0.232 0.000 2.465 224 I HA 0.371 4.539 4.170 -0.003 0.000 0.291 224 I C -0.275 175.745 176.117 -0.162 0.000 1.014 224 I CA -0.385 60.742 61.300 -0.289 0.000 1.093 224 I CB 1.938 39.592 38.000 -0.577 0.000 1.267 224 I HN 0.686 nan 8.210 nan 0.000 0.431 225 E N 4.961 125.099 120.200 -0.104 0.000 2.220 225 E HA 0.332 4.680 4.350 -0.003 0.000 0.256 225 E C -0.693 175.894 176.600 -0.021 0.000 0.881 225 E CA -0.521 55.847 56.400 -0.053 0.000 0.766 225 E CB 1.075 30.751 29.700 -0.041 0.000 1.187 225 E HN 0.547 nan 8.360 nan 0.000 0.419 226 N N 2.190 120.888 118.700 -0.002 0.000 2.738 226 N HA -0.241 4.497 4.740 -0.003 0.000 0.249 226 N C 0.607 176.147 175.510 0.050 0.000 1.047 226 N CA 0.741 53.804 53.050 0.022 0.000 0.707 226 N CB -0.797 37.698 38.487 0.014 0.000 0.937 226 N HN 0.964 nan 8.380 nan 0.000 0.545 227 G N -1.376 107.480 108.800 0.095 0.000 2.155 227 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.257 227 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.257 227 G C 0.027 175.041 174.900 0.191 0.000 0.983 227 G CA 0.913 46.141 45.100 0.214 0.000 0.676 227 G HN 0.605 nan 8.290 nan 0.000 0.528 228 K N 0.475 120.914 120.400 0.065 0.000 2.324 228 K HA 0.789 5.107 4.320 -0.003 0.000 0.253 228 K C 0.397 176.971 176.600 -0.044 0.000 0.932 228 K CA 0.056 56.359 56.287 0.027 0.000 0.799 228 K CB 1.377 33.886 32.500 0.015 0.000 1.154 228 K HN 0.919 nan 8.250 nan 0.000 0.425 229 A N 2.753 125.548 122.820 -0.041 0.000 2.511 229 A HA 0.455 4.773 4.320 -0.003 0.000 0.242 229 A C 0.493 178.045 177.584 -0.053 0.000 1.069 229 A CA 0.713 52.703 52.037 -0.079 0.000 0.763 229 A CB -0.006 18.967 19.000 -0.045 0.000 1.001 229 A HN 0.921 nan 8.150 nan 0.000 0.498 230 A N 1.665 124.445 122.820 -0.067 0.000 2.548 230 A HA 0.628 4.946 4.320 -0.003 0.000 0.236 230 A C 0.916 178.482 177.584 -0.031 0.000 1.246 230 A CA 1.042 53.054 52.037 -0.042 0.000 0.993 230 A CB -0.019 18.951 19.000 -0.051 0.000 1.209 230 A HN 2.576 nan 8.150 nan 0.000 0.570 231 G N -0.560 108.215 108.800 -0.040 0.000 2.352 231 G HA2 0.432 4.390 3.960 -0.003 0.000 0.283 231 G HA3 0.432 4.390 3.960 -0.003 0.000 0.283 231 G C -1.132 173.734 174.900 -0.055 0.000 1.308 231 G CA -0.119 44.965 45.100 -0.025 0.000 0.892 231 G HN 1.203 nan 8.290 nan 0.000 0.504 232 I N -2.605 117.929 120.570 -0.060 0.000 3.095 232 I HA 0.833 5.001 4.170 -0.003 0.000 0.310 232 I C -1.084 174.975 176.117 -0.096 0.000 1.196 232 I CA -1.633 59.604 61.300 -0.105 0.000 0.985 232 I CB 2.384 40.277 38.000 -0.179 0.000 1.250 232 I HN 0.515 nan 8.210 nan 0.000 0.446 233 I N 3.053 123.560 120.570 -0.106 0.000 2.362 233 I HA 0.689 4.857 4.170 -0.003 0.000 0.289 233 I C -0.114 175.930 176.117 -0.122 0.000 0.994 233 I CA -0.505 60.744 61.300 -0.086 0.000 1.158 233 I CB 1.720 39.680 38.000 -0.067 0.000 1.315 233 I HN 0.772 nan 8.210 nan 0.000 0.451 234 A N 3.768 126.517 122.820 -0.118 0.000 2.343 234 A HA 0.541 4.860 4.320 -0.003 0.000 0.308 234 A C -0.224 177.354 177.584 -0.011 0.000 1.092 234 A CA -0.435 51.514 52.037 -0.147 0.000 0.751 234 A CB 0.713 19.431 19.000 -0.470 0.000 1.203 234 A HN 0.810 nan 8.150 nan 0.000 0.452 235 D N 2.134 122.535 120.400 0.003 0.000 2.686 235 D HA -0.150 4.488 4.640 -0.003 0.000 0.235 235 D C -0.054 176.251 176.300 0.007 0.000 1.160 235 D CA 2.222 56.233 54.000 0.019 0.000 0.645 235 D CB -0.739 40.088 40.800 0.046 0.000 1.039 235 D HN 0.695 nan 8.370 nan 0.000 0.423 236 D N -2.225 118.168 120.400 -0.012 0.000 3.079 236 D HA -0.233 4.405 4.640 -0.003 0.000 0.214 236 D C 0.119 176.397 176.300 -0.037 0.000 1.145 236 D CA 0.992 54.979 54.000 -0.023 0.000 0.958 236 D CB -0.840 39.950 40.800 -0.017 0.000 1.117 236 D HN 0.548 nan 8.370 nan 0.000 0.416 237 R N 0.081 120.559 120.500 -0.037 0.000 2.514 237 R HA 0.652 4.990 4.340 -0.003 0.000 0.301 237 R C 0.392 176.596 176.300 -0.160 0.000 0.962 237 R CA -0.832 55.206 56.100 -0.103 0.000 0.882 237 R CB 1.746 31.984 30.300 -0.104 0.000 1.143 237 R HN 0.024 nan 8.270 nan 0.000 0.452 238 I N 3.148 123.589 120.570 -0.216 0.000 2.441 238 I HA 0.119 4.287 4.170 -0.003 0.000 0.287 238 I C -0.258 175.646 176.117 -0.355 0.000 1.049 238 I CA -0.171 61.015 61.300 -0.190 0.000 1.381 238 I CB 0.573 38.497 38.000 -0.126 0.000 1.409 238 I HN 0.431 nan 8.210 nan 0.000 0.523 239 H N 3.853 122.863 119.070 -0.100 0.000 2.646 239 H HA 0.293 4.846 4.556 -0.004 0.000 0.328 239 H C -0.943 174.364 175.328 -0.035 0.000 0.998 239 H CA -0.828 55.190 56.048 -0.050 0.000 1.225 239 H CB 0.833 30.558 29.762 -0.062 0.000 1.457 239 H HN 0.427 nan 8.280 nan 0.000 0.505 240 D N 1.838 122.283 120.400 0.076 0.000 2.399 240 D HA 0.482 5.120 4.640 -0.003 0.000 0.241 240 D C -0.093 176.251 176.300 0.073 0.000 1.133 240 D CA 0.161 54.191 54.000 0.049 0.000 0.890 240 D CB 1.116 41.935 40.800 0.031 0.000 1.201 240 D HN 0.670 nan 8.370 nan 0.000 0.432 241 A N 1.306 124.153 122.820 0.044 0.000 2.566 241 A HA 0.326 4.644 4.320 -0.003 0.000 0.297 241 A C -0.076 177.524 177.584 0.026 0.000 1.059 241 A CA -0.694 51.372 52.037 0.047 0.000 0.691 241 A CB 1.346 20.378 19.000 0.054 0.000 1.282 241 A HN 0.372 nan 8.150 nan 0.000 0.401 242 D N 0.015 120.430 120.400 0.025 0.000 2.305 242 D HA 0.127 4.765 4.640 -0.003 0.000 0.206 242 D C -0.142 176.168 176.300 0.016 0.000 0.974 242 D CA 1.086 55.095 54.000 0.015 0.000 0.871 242 D CB 0.558 41.364 40.800 0.010 0.000 0.947 242 D HN 0.306 nan 8.370 nan 0.000 0.516 243 L N 0.814 122.048 121.223 0.019 0.000 2.436 243 L HA 0.346 4.685 4.340 -0.003 0.000 0.268 243 L C -1.458 175.445 176.870 0.054 0.000 0.974 243 L CA -0.737 54.129 54.840 0.042 0.000 0.826 243 L CB 2.440 44.504 42.059 0.009 0.000 1.291 243 L HN -0.366 nan 8.230 nan 0.000 0.406 244 V N 6.181 126.137 119.914 0.071 0.000 2.378 244 V HA 0.512 4.630 4.120 -0.003 0.000 0.288 244 V C -0.409 175.743 176.094 0.097 0.000 1.016 244 V CA -0.527 61.811 62.300 0.062 0.000 0.840 244 V CB 1.621 33.457 31.823 0.021 0.000 0.994 244 V HN 0.484 nan 8.190 nan 0.000 0.431 245 I N 3.865 124.488 120.570 0.089 0.000 2.312 245 I HA 0.351 4.519 4.170 -0.003 0.000 0.290 245 I C 0.446 176.597 176.117 0.057 0.000 1.008 245 I CA 0.156 61.510 61.300 0.091 0.000 1.226 245 I CB 1.447 39.487 38.000 0.066 0.000 1.371 245 I HN 0.591 nan 8.210 nan 0.000 0.468 246 S N 5.132 120.857 115.700 0.042 0.000 2.429 246 S HA 0.263 4.731 4.470 -0.003 0.000 0.302 246 S C 0.623 175.218 174.600 -0.008 0.000 1.115 246 S CA -0.444 57.765 58.200 0.015 0.000 1.095 246 S CB 0.310 63.510 63.200 0.001 0.000 0.987 246 S HN 0.567 nan 8.310 nan 0.000 0.474 247 N N 4.351 123.051 118.700 -0.000 0.000 2.295 247 N HA 0.253 4.992 4.740 -0.003 0.000 0.221 247 N C 0.556 176.058 175.510 -0.013 0.000 1.129 247 N CA 0.077 53.116 53.050 -0.019 0.000 0.836 247 N CB -0.218 38.261 38.487 -0.012 0.000 1.040 247 N HN 0.706 nan 8.380 nan 0.000 0.494 248 L N -1.320 119.897 121.223 -0.009 0.000 2.616 248 L HA 0.394 4.732 4.340 -0.003 0.000 0.229 248 L C 0.864 177.731 176.870 -0.006 0.000 1.110 248 L CA 0.029 54.876 54.840 0.012 0.000 0.884 248 L CB -0.475 41.602 42.059 0.029 0.000 1.115 248 L HN 0.182 nan 8.230 nan 0.000 0.481 249 G N -0.398 108.370 108.800 -0.053 0.000 2.733 249 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.686 249 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.686 249 G C 0.265 175.127 174.900 -0.063 0.000 1.373 249 G CA -0.373 44.687 45.100 -0.067 0.000 0.838 249 G HN 0.168 nan 8.290 nan 0.000 0.588 250 H N 0.781 119.863 119.070 0.019 0.000 2.353 250 H HA -0.083 4.470 4.556 -0.004 0.000 0.300 250 H C 3.067 178.387 175.328 -0.012 0.000 1.090 250 H CA 2.519 58.583 56.048 0.026 0.000 1.327 250 H CB -0.375 29.365 29.762 -0.037 0.000 1.383 250 H HN 0.818 nan 8.280 nan 0.000 0.508 251 A N 1.281 124.149 122.820 0.080 0.000 1.865 251 A HA -0.147 4.172 4.320 -0.003 0.000 0.217 251 A C 2.714 180.319 177.584 0.036 0.000 1.191 251 A CA 2.067 54.119 52.037 0.024 0.000 0.623 251 A CB -0.909 18.101 19.000 0.017 0.000 0.826 251 A HN 0.444 nan 8.150 nan 0.000 0.444 252 A N -1.371 121.474 122.820 0.041 0.000 1.930 252 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 252 A C 2.270 179.880 177.584 0.044 0.000 1.175 252 A CA 2.145 54.207 52.037 0.041 0.000 0.627 252 A CB -1.155 17.872 19.000 0.044 0.000 0.815 252 A HN 0.443 nan 8.150 nan 0.000 0.443 253 T N 0.393 114.977 114.554 0.050 0.000 2.746 253 T HA -0.022 4.326 4.350 -0.003 0.000 0.267 253 T C 2.227 176.987 174.700 0.100 0.000 1.039 253 T CA 1.472 63.610 62.100 0.063 0.000 1.142 253 T CB -0.424 68.478 68.868 0.057 0.000 0.866 253 T HN 0.587 nan 8.240 nan 0.000 0.444 254 A N 1.119 124.017 122.820 0.129 0.000 1.908 254 A HA -0.077 4.241 4.320 -0.003 0.000 0.218 254 A C 2.579 180.204 177.584 0.068 0.000 1.181 254 A CA 1.466 53.578 52.037 0.125 0.000 0.627 254 A CB -1.081 17.944 19.000 0.041 0.000 0.818 254 A HN 0.362 nan 8.150 nan 0.000 0.445 255 V N 0.142 120.086 119.914 0.049 0.000 2.392 255 V HA -0.257 3.861 4.120 -0.003 0.000 0.249 255 V C 2.466 178.582 176.094 0.036 0.000 1.059 255 V CA 1.896 64.223 62.300 0.044 0.000 1.051 255 V CB -0.751 31.095 31.823 0.037 0.000 0.658 255 V HN 0.577 nan 8.190 nan 0.000 0.455 256 L N -1.020 120.221 121.223 0.029 0.000 2.275 256 L HA -0.138 4.200 4.340 -0.003 0.000 0.215 256 L C 1.838 178.701 176.870 -0.012 0.000 1.119 256 L CA 0.842 55.684 54.840 0.005 0.000 0.790 256 L CB -0.402 41.656 42.059 -0.003 0.000 0.919 256 L HN 0.404 nan 8.230 nan 0.000 0.443 257 C N -0.899 118.410 119.300 0.015 0.000 2.780 257 C HA 0.069 4.527 4.460 -0.003 0.000 0.287 257 C C 2.630 177.647 174.990 0.045 0.000 1.288 257 C CA 0.167 59.178 59.018 -0.011 0.000 1.713 257 C CB -1.068 26.728 27.740 0.093 0.000 1.955 257 C HN 0.597 nan 8.230 nan 0.000 0.613 258 S N 1.570 117.303 115.700 0.055 0.000 2.383 258 S HA -0.228 4.240 4.470 -0.003 0.000 0.229 258 S C 1.408 176.069 174.600 0.101 0.000 1.030 258 S CA 1.495 59.753 58.200 0.097 0.000 1.002 258 S CB -0.399 62.850 63.200 0.082 0.000 0.829 258 S HN 0.747 nan 8.310 nan 0.000 0.467 259 E N 1.160 121.388 120.200 0.047 0.000 2.347 259 E HA 0.117 4.466 4.350 -0.003 0.000 0.196 259 E C 1.927 178.555 176.600 0.047 0.000 1.008 259 E CA 0.746 57.168 56.400 0.037 0.000 0.852 259 E CB -0.164 29.536 29.700 -0.001 0.000 0.783 259 E HN 0.766 nan 8.360 nan 0.000 0.505 260 A N 0.205 123.054 122.820 0.048 0.000 2.229 260 A HA 0.190 4.508 4.320 -0.003 0.000 0.211 260 A C 0.814 178.584 177.584 0.309 0.000 1.193 260 A CA -0.248 51.836 52.037 0.078 0.000 0.879 260 A CB 0.321 19.199 19.000 -0.204 0.000 0.911 260 A HN 0.034 nan 8.150 nan 0.000 0.492 261 L N 0.874 122.303 121.223 0.342 0.000 2.397 261 L HA 0.313 4.651 4.340 -0.003 0.000 0.271 261 L C 0.466 177.558 176.870 0.369 0.000 1.148 261 L CA -0.260 54.821 54.840 0.401 0.000 0.825 261 L CB 1.520 43.786 42.059 0.345 0.000 1.117 261 L HN 0.203 nan 8.230 nan 0.000 0.456 262 S N 2.064 117.972 115.700 0.346 0.000 2.456 262 S HA 0.258 4.726 4.470 -0.003 0.000 0.316 262 S C 0.726 175.424 174.600 0.164 0.000 1.089 262 S CA -0.785 57.540 58.200 0.208 0.000 1.101 262 S CB 1.139 64.408 63.200 0.115 0.000 0.995 262 S HN 0.634 nan 8.310 nan 0.000 0.468 263 K N 2.846 123.150 120.400 -0.161 0.000 2.280 263 K HA -0.097 4.221 4.320 -0.003 0.000 0.202 263 K C 1.382 177.859 176.600 -0.205 0.000 1.047 263 K CA 1.389 57.345 56.287 -0.551 0.000 0.942 263 K CB 0.150 32.298 32.500 -0.586 0.000 0.739 263 K HN 0.692 nan 8.250 nan 0.000 0.457 264 E N 0.207 120.359 120.200 -0.079 0.000 2.035 264 E HA -0.030 4.319 4.350 -0.003 0.000 0.191 264 E C 2.041 178.645 176.600 0.008 0.000 0.966 264 E CA 0.627 57.006 56.400 -0.034 0.000 0.823 264 E CB -0.051 29.635 29.700 -0.024 0.000 0.791 264 E HN 0.225 nan 8.360 nan 0.000 0.459 265 A N 1.412 124.248 122.820 0.027 0.000 2.019 265 A HA -0.142 4.177 4.320 -0.003 0.000 0.219 265 A C 1.094 178.703 177.584 0.041 0.000 1.164 265 A CA 1.397 53.450 52.037 0.027 0.000 0.644 265 A CB -0.086 18.927 19.000 0.022 0.000 0.805 265 A HN 0.127 nan 8.150 nan 0.000 0.449 266 D N -0.565 119.901 120.400 0.110 0.000 2.559 266 D HA 0.421 5.059 4.640 -0.003 0.000 0.234 266 D C 1.504 177.992 176.300 0.313 0.000 1.226 266 D CA 0.644 54.748 54.000 0.172 0.000 0.830 266 D CB 0.321 41.232 40.800 0.186 0.000 1.028 266 D HN 0.362 nan 8.370 nan 0.000 0.492 267 A N 1.220 124.148 122.820 0.181 0.000 1.917 267 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 267 A C 2.328 180.013 177.584 0.169 0.000 1.182 267 A CA 2.092 54.218 52.037 0.149 0.000 0.633 267 A CB -0.368 18.658 19.000 0.043 0.000 0.819 267 A HN 0.313 nan 8.150 nan 0.000 0.448 268 A N -1.910 120.983 122.820 0.121 0.000 1.902 268 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 268 A C 2.153 179.797 177.584 0.101 0.000 1.181 268 A CA 1.698 53.786 52.037 0.086 0.000 0.623 268 A CB -0.761 18.272 19.000 0.054 0.000 0.818 268 A HN 0.695 nan 8.150 nan 0.000 0.443 269 Y N -0.865 119.433 120.300 -0.004 0.000 2.200 269 Y HA -0.169 4.377 4.550 -0.007 0.000 0.290 269 Y C 1.946 177.800 175.900 -0.078 0.000 1.137 269 Y CA 1.600 59.648 58.100 -0.086 0.000 1.163 269 Y CB -0.480 37.884 38.460 -0.160 0.000 0.988 269 Y HN 0.303 nan 8.280 nan 0.000 0.518 270 F N 0.636 120.582 119.950 -0.007 0.000 2.126 270 F HA -0.159 4.372 4.527 0.006 0.000 0.299 270 F C 1.853 177.590 175.800 -0.104 0.000 1.096 270 F CA 1.687 59.651 58.000 -0.060 0.000 1.255 270 F CB -0.535 38.468 39.000 0.005 0.000 0.997 270 F HN -0.123 nan 8.300 nan 0.000 0.479 274 G N 0.966 109.715 108.800 -0.086 0.000 2.498 274 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.219 274 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.219 274 G C 1.466 176.350 174.900 -0.028 0.000 1.119 274 G CA 2.083 47.167 45.100 -0.026 0.000 0.766 274 G HN 0.683 nan 8.290 nan 0.000 0.552 275 T N -1.213 113.312 114.554 -0.048 0.000 3.057 275 T HA 0.291 4.639 4.350 -0.003 0.000 0.254 275 T C 1.145 175.826 174.700 -0.032 0.000 1.094 275 T CA -0.413 61.666 62.100 -0.035 0.000 1.088 275 T CB -0.177 68.668 68.868 -0.039 0.000 0.934 275 T HN 0.066 nan 8.240 nan 0.000 0.497 276 L N 2.308 123.505 121.223 -0.045 0.000 2.559 276 L HA 0.285 4.623 4.340 -0.003 0.000 0.274 276 L C 0.133 176.998 176.870 -0.007 0.000 1.205 276 L CA -0.074 54.749 54.840 -0.028 0.000 0.907 276 L CB 0.266 42.308 42.059 -0.028 0.000 1.153 276 L HN 0.266 nan 8.230 nan 0.000 0.490 277 Q N 6.903 126.703 119.800 -0.000 0.000 2.320 277 Q HA 0.443 4.782 4.340 -0.003 0.000 0.268 277 Q C -2.578 173.432 176.000 0.016 0.000 1.023 277 Q CA -1.878 53.931 55.803 0.011 0.000 0.744 277 Q CB 1.986 30.732 28.738 0.013 0.000 1.246 277 Q HN 0.175 nan 8.270 nan 0.000 0.462 278 P HA 0.202 nan 4.420 nan 0.000 0.276 278 P C -0.907 176.414 177.300 0.035 0.000 1.244 278 P CA -0.291 62.824 63.100 0.024 0.000 0.801 278 P CB 1.155 32.876 31.700 0.035 0.000 1.006 279 S N -0.078 115.640 115.700 0.029 0.000 2.608 279 S HA 0.812 5.280 4.470 -0.003 0.000 0.291 279 S C -0.355 174.283 174.600 0.065 0.000 1.146 279 S CA -0.760 57.472 58.200 0.052 0.000 1.043 279 S CB 1.413 64.638 63.200 0.041 0.000 1.037 279 S HN 0.689 nan 8.310 nan 0.000 0.520 280 A N 0.839 123.700 122.820 0.068 0.000 2.423 280 A HA 1.024 5.342 4.320 -0.003 0.000 0.304 280 A C 0.104 177.726 177.584 0.062 0.000 1.104 280 A CA -0.493 51.594 52.037 0.084 0.000 0.757 280 A CB 1.489 20.517 19.000 0.048 0.000 1.313 280 A HN 1.726 nan 8.150 nan 0.000 0.423 281 G N -0.666 108.209 108.800 0.124 0.000 2.576 281 G HA2 0.559 4.517 3.960 -0.003 0.000 0.290 281 G HA3 0.559 4.517 3.960 -0.003 0.000 0.290 281 G C -1.782 173.184 174.900 0.111 0.000 1.442 281 G CA -0.511 44.613 45.100 0.041 0.000 0.792 281 G HN 0.713 nan 8.290 nan 0.000 0.491 282 I N 0.435 120.973 120.570 -0.053 0.000 2.465 282 I HA 0.454 4.622 4.170 -0.003 0.000 0.291 282 I C -0.173 176.013 176.117 0.115 0.000 1.014 282 I CA -0.761 60.582 61.300 0.072 0.000 1.093 282 I CB 2.461 40.463 38.000 0.004 0.000 1.267 282 I HN 0.401 nan 8.210 nan 0.000 0.431 283 K N 7.306 127.857 120.400 0.251 0.000 2.235 283 K HA 0.637 4.955 4.320 -0.003 0.000 0.266 283 K C -1.342 175.324 176.600 0.109 0.000 0.980 283 K CA -0.447 55.998 56.287 0.263 0.000 0.849 283 K CB 1.152 33.775 32.500 0.204 0.000 1.098 283 K HN 0.565 nan 8.250 nan 0.000 0.445 284 I N 4.922 125.556 120.570 0.106 0.000 2.355 284 I HA 0.251 4.419 4.170 -0.003 0.000 0.288 284 I C -0.616 175.501 176.117 -0.000 0.000 0.999 284 I CA -0.976 60.351 61.300 0.046 0.000 1.163 284 I CB 1.497 39.542 38.000 0.075 0.000 1.316 284 I HN 0.616 nan 8.210 nan 0.000 0.454 285 C N 7.324 126.582 119.300 -0.070 0.000 2.307 285 C HA 0.571 5.029 4.460 -0.003 0.000 0.340 285 C C 0.245 175.168 174.990 -0.113 0.000 1.275 285 C CA -0.660 58.284 59.018 -0.124 0.000 1.811 285 C CB 0.049 27.674 27.740 -0.192 0.000 2.372 285 C HN 0.550 nan 8.230 nan 0.000 0.531 286 L N 3.100 124.253 121.223 -0.117 0.000 2.329 286 L HA 0.642 4.980 4.340 -0.003 0.000 0.279 286 L C 0.391 177.169 176.870 -0.154 0.000 1.014 286 L CA -0.355 54.430 54.840 -0.091 0.000 0.814 286 L CB 1.223 43.198 42.059 -0.140 0.000 1.257 286 L HN 0.739 nan 8.230 nan 0.000 0.424 287 A N 2.700 125.442 122.820 -0.131 0.000 2.366 287 A HA 0.710 5.028 4.320 -0.003 0.000 0.322 287 A C 0.159 177.822 177.584 0.131 0.000 1.397 287 A CA -0.341 51.630 52.037 -0.109 0.000 0.984 287 A CB 0.245 19.174 19.000 -0.119 0.000 1.149 287 A HN 0.744 nan 8.150 nan 0.000 0.540 288 A N 2.032 124.953 122.820 0.168 0.000 2.306 288 A HA 0.556 4.874 4.320 -0.003 0.000 0.314 288 A C 0.301 177.991 177.584 0.177 0.000 1.164 288 A CA -0.568 51.569 52.037 0.167 0.000 0.822 288 A CB 0.452 19.499 19.000 0.078 0.000 1.130 288 A HN 0.721 nan 8.150 nan 0.000 0.496 289 D N 0.755 121.243 120.400 0.145 0.000 2.339 289 D HA 0.063 4.701 4.640 -0.003 0.000 0.217 289 D C 0.091 176.454 176.300 0.106 0.000 1.050 289 D CA 0.733 54.798 54.000 0.108 0.000 0.856 289 D CB 0.453 41.302 40.800 0.082 0.000 0.922 289 D HN 0.856 nan 8.370 nan 0.000 0.518 290 E N -0.093 120.188 120.200 0.134 0.000 2.407 290 E HA 0.408 4.756 4.350 -0.003 0.000 0.279 290 E C -3.202 173.483 176.600 0.141 0.000 1.012 290 E CA -2.037 54.447 56.400 0.140 0.000 0.800 290 E CB 1.265 31.020 29.700 0.090 0.000 1.276 290 E HN -0.325 nan 8.360 nan 0.000 0.452 291 P HA 0.057 nan 4.420 nan 0.000 0.265 291 P C -0.148 177.062 177.300 -0.150 0.000 1.193 291 P CA 0.072 63.089 63.100 -0.137 0.000 0.765 291 P CB 0.577 32.186 31.700 -0.151 0.000 0.823 292 L N 2.448 123.503 121.223 -0.279 0.000 2.467 292 L HA 0.049 4.387 4.340 -0.003 0.000 0.213 292 L C 1.838 178.612 176.870 -0.161 0.000 1.053 292 L CA 0.403 55.009 54.840 -0.390 0.000 0.847 292 L CB -0.211 41.231 42.059 -1.028 0.000 1.075 292 L HN 0.143 nan 8.230 nan 0.000 0.479 293 V N -0.434 119.358 119.914 -0.204 0.000 2.492 293 V HA 0.228 4.347 4.120 -0.003 0.000 0.241 293 V C 1.679 177.630 176.094 -0.239 0.000 1.041 293 V CA 1.277 63.457 62.300 -0.200 0.000 1.057 293 V CB -0.177 31.450 31.823 -0.326 0.000 0.711 293 V HN 0.598 nan 8.190 nan 0.000 0.468 294 G N 0.881 109.534 108.800 -0.245 0.000 2.159 294 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.256 294 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.256 294 G C 0.125 175.012 174.900 -0.023 0.000 0.977 294 G CA 0.877 45.904 45.100 -0.123 0.000 0.652 294 G HN 1.091 nan 8.290 nan 0.000 0.531 295 H N -4.296 114.749 119.070 -0.041 0.000 2.933 295 H HA 0.688 5.242 4.556 -0.003 0.000 0.310 295 H C 0.774 176.099 175.328 -0.005 0.000 1.351 295 H CA 0.156 56.197 56.048 -0.011 0.000 1.137 295 H CB 0.376 30.141 29.762 0.005 0.000 1.853 295 H HN 0.364 nan 8.280 nan 0.000 0.539 296 T N -2.289 112.430 114.554 0.275 0.000 3.188 296 T HA 0.408 4.756 4.350 -0.003 0.000 0.250 296 T C 0.874 175.707 174.700 0.223 0.000 1.077 296 T CA 0.093 62.300 62.100 0.177 0.000 0.967 296 T CB -0.538 68.406 68.868 0.126 0.000 1.006 296 T HN 0.795 nan 8.240 nan 0.000 0.552 297 G N 0.791 109.868 108.800 0.462 0.000 2.890 297 G HA2 0.610 4.568 3.960 -0.003 0.000 0.189 297 G HA3 0.610 4.568 3.960 -0.003 0.000 0.189 297 G C -0.998 174.012 174.900 0.183 0.000 1.342 297 G CA -0.669 44.597 45.100 0.278 0.000 1.026 297 G HN 0.293 nan 8.290 nan 0.000 0.579 298 V N 0.097 120.057 119.914 0.077 0.000 2.630 298 V HA 0.465 4.583 4.120 -0.003 0.000 0.305 298 V C -0.660 175.376 176.094 -0.098 0.000 1.046 298 V CA -0.601 61.568 62.300 -0.219 0.000 0.934 298 V CB 1.662 33.123 31.823 -0.603 0.000 1.003 298 V HN 0.518 nan 8.190 nan 0.000 0.451 299 L N 5.350 126.441 121.223 -0.219 0.000 2.283 299 L HA 0.510 4.848 4.340 -0.003 0.000 0.281 299 L C -0.461 176.301 176.870 -0.179 0.000 1.033 299 L CA 0.284 55.063 54.840 -0.101 0.000 0.848 299 L CB 0.487 42.497 42.059 -0.081 0.000 1.226 299 L HN 0.508 nan 8.230 nan 0.000 0.429 300 L N 4.155 125.335 121.223 -0.071 0.000 2.397 300 L HA 0.419 4.757 4.340 -0.003 0.000 0.271 300 L C 0.369 177.292 176.870 0.088 0.000 1.148 300 L CA -0.258 54.576 54.840 -0.011 0.000 0.825 300 L CB 1.082 43.229 42.059 0.147 0.000 1.117 300 L HN 0.719 nan 8.230 nan 0.000 0.456 301 T N -1.482 113.136 114.554 0.107 0.000 3.317 301 T HA 0.303 4.651 4.350 -0.003 0.000 0.361 301 T C -2.159 172.695 174.700 0.257 0.000 1.499 301 T CA -1.484 60.737 62.100 0.201 0.000 1.529 301 T CB 1.021 69.950 68.868 0.103 0.000 0.997 301 T HN 0.307 nan 8.240 nan 0.000 0.624 302 P HA 0.048 nan 4.420 nan 0.000 0.229 302 P C -0.182 177.006 177.300 -0.187 0.000 1.160 302 P CA 0.469 63.618 63.100 0.083 0.000 0.777 302 P CB -0.193 31.600 31.700 0.154 0.000 0.814 303 Y N 0.730 121.043 120.300 0.023 0.000 2.793 303 Y HA 0.268 4.816 4.550 -0.003 0.000 0.374 303 Y C 1.068 176.712 175.900 -0.426 0.000 1.135 303 Y CA -0.362 57.568 58.100 -0.283 0.000 1.451 303 Y CB -0.192 37.972 38.460 -0.492 0.000 1.541 303 Y HN -0.095 nan 8.280 nan 0.000 0.546 304 T N -4.406 110.083 114.554 -0.107 0.000 2.831 304 T HA 0.469 4.817 4.350 -0.003 0.000 0.287 304 T C 0.958 175.641 174.700 -0.029 0.000 1.070 304 T CA -1.017 61.053 62.100 -0.051 0.000 1.010 304 T CB 1.898 70.782 68.868 0.026 0.000 1.264 304 T HN 0.277 nan 8.240 nan 0.000 0.532 305 R N -0.412 120.086 120.500 -0.003 0.000 2.073 305 R HA 0.224 4.562 4.340 -0.003 0.000 0.229 305 R C 2.046 178.355 176.300 0.015 0.000 1.120 305 R CA 0.855 56.958 56.100 0.005 0.000 0.967 305 R CB -0.004 30.304 30.300 0.013 0.000 0.862 305 R HN 0.377 nan 8.270 nan 0.000 0.436 306 R N -0.918 119.596 120.500 0.024 0.000 2.871 306 R HA 0.263 4.601 4.340 -0.003 0.000 0.176 306 R C 0.346 176.673 176.300 0.045 0.000 0.830 306 R CA -0.018 56.102 56.100 0.033 0.000 1.160 306 R CB 0.267 30.576 30.300 0.014 0.000 1.614 306 R HN 0.044 nan 8.270 nan 0.000 0.596 307 I N 3.141 123.741 120.570 0.051 0.000 2.668 307 I HA -0.091 4.077 4.170 -0.003 0.000 0.285 307 I C 0.752 176.929 176.117 0.099 0.000 1.168 307 I CA 0.617 61.964 61.300 0.078 0.000 1.424 307 I CB 0.457 38.505 38.000 0.081 0.000 1.377 307 I HN 0.212 nan 8.210 nan 0.000 0.560 308 N N 3.413 122.202 118.700 0.148 0.000 2.415 308 N HA 0.212 4.950 4.740 -0.003 0.000 0.174 308 N C 0.471 176.079 175.510 0.164 0.000 1.048 308 N CA 0.103 53.251 53.050 0.163 0.000 0.895 308 N CB 0.474 39.087 38.487 0.211 0.000 1.036 308 N HN 0.771 nan 8.380 nan 0.000 0.449 309 G N -0.444 108.489 108.800 0.221 0.000 2.441 309 G HA2 0.445 4.403 3.960 -0.003 0.000 0.294 309 G HA3 0.445 4.403 3.960 -0.003 0.000 0.294 309 G C -2.179 172.737 174.900 0.027 0.000 1.393 309 G CA -0.384 44.693 45.100 -0.039 0.000 0.796 309 G HN 0.107 nan 8.290 nan 0.000 0.494 310 V N -0.154 119.615 119.914 -0.241 0.000 3.087 310 V HA 0.905 5.023 4.120 -0.003 0.000 0.306 310 V C -1.620 174.407 176.094 -0.111 0.000 1.187 310 V CA -0.383 61.946 62.300 0.048 0.000 0.999 310 V CB 2.133 34.074 31.823 0.197 0.000 1.049 310 V HN 1.703 nan 8.190 nan 0.000 0.431 311 N N 2.326 121.132 118.700 0.176 0.000 2.761 311 N HA 0.587 5.325 4.740 -0.003 0.000 0.283 311 N C -1.112 174.460 175.510 0.103 0.000 1.377 311 N CA -0.674 52.444 53.050 0.113 0.000 0.791 311 N CB 2.172 40.812 38.487 0.256 0.000 1.540 311 N HN 0.863 nan 8.380 nan 0.000 0.539 312 E N 0.315 120.541 120.200 0.043 0.000 3.074 312 E HA 0.181 4.529 4.350 -0.003 0.000 0.287 312 E C 0.054 176.692 176.600 0.062 0.000 1.194 312 E CA -0.454 55.953 56.400 0.012 0.000 0.836 312 E CB 0.312 29.927 29.700 -0.142 0.000 1.468 312 E HN 0.485 nan 8.360 nan 0.000 0.383 313 V N 0.073 120.066 119.914 0.131 0.000 3.141 313 V HA -0.106 4.012 4.120 -0.003 0.000 0.265 313 V C 1.766 177.928 176.094 0.114 0.000 1.126 313 V CA 1.820 64.197 62.300 0.129 0.000 1.141 313 V CB -0.793 31.127 31.823 0.162 0.000 0.743 313 V HN 0.573 nan 8.190 nan 0.000 0.492 314 T N -2.795 111.856 114.554 0.162 0.000 3.051 314 T HA -0.113 4.235 4.350 -0.003 0.000 0.269 314 T C 1.790 176.625 174.700 0.224 0.000 1.127 314 T CA 0.980 63.194 62.100 0.190 0.000 1.107 314 T CB -0.420 68.606 68.868 0.263 0.000 0.898 314 T HN 0.495 nan 8.240 nan 0.000 0.517 315 Q N 0.887 120.791 119.800 0.175 0.000 2.226 315 Q HA 0.071 4.410 4.340 -0.003 0.000 0.204 315 Q C 2.462 178.523 176.000 0.102 0.000 0.975 315 Q CA 1.639 57.518 55.803 0.127 0.000 0.866 315 Q CB -0.383 28.374 28.738 0.031 0.000 0.915 315 Q HN 0.779 nan 8.270 nan 0.000 0.440 316 A N -0.091 122.781 122.820 0.086 0.000 1.963 316 A HA 0.008 4.326 4.320 -0.003 0.000 0.207 316 A C 0.454 178.065 177.584 0.044 0.000 1.243 316 A CA 0.417 52.493 52.037 0.064 0.000 0.728 316 A CB 0.517 19.555 19.000 0.063 0.000 0.895 316 A HN 0.130 nan 8.150 nan 0.000 0.467 317 D N -1.146 119.275 120.400 0.035 0.000 2.375 317 D HA 0.382 5.021 4.640 -0.003 0.000 0.259 317 D C -2.446 173.854 176.300 -0.001 0.000 1.235 317 D CA -1.815 52.187 54.000 0.003 0.000 0.924 317 D CB 1.509 42.291 40.800 -0.029 0.000 1.143 317 D HN -0.071 nan 8.370 nan 0.000 0.529 318 P HA -0.051 nan 4.420 nan 0.000 0.225 318 P C 0.875 178.136 177.300 -0.064 0.000 1.148 318 P CA 0.593 63.674 63.100 -0.033 0.000 0.779 318 P CB 0.457 32.132 31.700 -0.042 0.000 0.780 319 E N -0.476 119.689 120.200 -0.058 0.000 2.472 319 E HA -0.019 4.329 4.350 -0.003 0.000 0.200 319 E C 1.567 178.117 176.600 -0.083 0.000 1.046 319 E CA 0.555 56.912 56.400 -0.072 0.000 0.871 319 E CB -0.455 29.210 29.700 -0.058 0.000 0.806 319 E HN 0.412 nan 8.360 nan 0.000 0.533 320 L N 0.000 121.180 121.223 -0.072 0.000 2.599 320 L HA 0.156 4.494 4.340 -0.003 0.000 0.230 320 L C 0.901 177.749 176.870 -0.036 0.000 1.141 320 L CA -0.038 54.770 54.840 -0.054 0.000 0.877 320 L CB -0.067 41.952 42.059 -0.067 0.000 1.009 320 L HN -0.089 nan 8.230 nan 0.000 0.447 321 A N -0.931 121.797 122.820 -0.154 0.000 2.566 321 A HA 0.746 5.064 4.320 -0.003 0.000 0.292 321 A C -2.675 174.644 177.584 -0.442 0.000 1.112 321 A CA -1.281 50.493 52.037 -0.438 0.000 0.707 321 A CB 1.027 19.864 19.000 -0.272 0.000 1.302 321 A HN -0.210 nan 8.150 nan 0.000 0.409 322 P HA 0.338 nan 4.420 nan 0.000 0.271 322 P C -2.565 174.583 177.300 -0.254 0.000 1.233 322 P CA -0.835 62.045 63.100 -0.366 0.000 0.789 322 P CB -0.496 30.983 31.700 -0.368 0.000 0.951 323 P HA 0.035 nan 4.420 nan 0.000 0.262 323 P C 0.861 178.091 177.300 -0.118 0.000 1.182 323 P CA 1.440 64.463 63.100 -0.128 0.000 0.761 323 P CB -0.158 31.487 31.700 -0.092 0.000 0.795 324 G N 1.047 109.774 108.800 -0.122 0.000 2.153 324 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.252 324 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.252 324 G C 0.010 174.857 174.900 -0.088 0.000 0.994 324 G CA -0.007 45.036 45.100 -0.094 0.000 0.698 324 G HN 0.498 nan 8.290 nan 0.000 0.521 325 K N -0.154 120.161 120.400 -0.141 0.000 2.385 325 K HA 0.636 4.954 4.320 -0.003 0.000 0.248 325 K C -0.546 175.976 176.600 -0.130 0.000 0.955 325 K CA -0.818 55.443 56.287 -0.044 0.000 0.816 325 K CB 1.513 34.028 32.500 0.026 0.000 1.250 325 K HN 0.285 nan 8.250 nan 0.000 0.434 326 H N 0.907 120.060 119.070 0.139 0.000 2.621 326 H HA 0.353 4.907 4.556 -0.003 0.000 0.360 326 H C -0.816 174.650 175.328 0.231 0.000 1.163 326 H CA -0.914 55.211 56.048 0.128 0.000 1.194 326 H CB 2.162 31.951 29.762 0.045 0.000 1.649 326 H HN 0.211 nan 8.280 nan 0.000 0.532 327 L N 2.560 124.002 121.223 0.365 0.000 2.262 327 L HA 0.307 4.645 4.340 -0.003 0.000 0.288 327 L C -0.232 176.714 176.870 0.127 0.000 1.035 327 L CA 0.045 55.041 54.840 0.261 0.000 0.820 327 L CB 0.619 42.867 42.059 0.315 0.000 1.204 327 L HN 0.541 nan 8.230 nan 0.000 0.424 331 H N 1.914 121.261 119.070 0.461 0.000 2.538 331 H HA 0.693 5.247 4.556 -0.003 0.000 0.353 331 H C -0.657 174.778 175.328 0.179 0.000 1.109 331 H CA 0.083 56.280 56.048 0.248 0.000 1.192 331 H CB 1.380 31.021 29.762 -0.202 0.000 1.555 331 H HN 0.753 nan 8.280 nan 0.000 0.518 332 Q N 4.353 123.862 119.800 -0.486 0.000 2.304 332 Q HA 0.194 4.532 4.340 -0.003 0.000 0.270 332 Q C -1.243 174.492 176.000 -0.441 0.000 1.035 332 Q CA -1.255 54.372 55.803 -0.294 0.000 0.781 332 Q CB 1.918 30.597 28.738 -0.098 0.000 1.261 332 Q HN 0.668 nan 8.270 nan 0.000 0.444 333 Y N 2.579 122.722 120.300 -0.260 0.000 2.712 333 Y HA 0.237 4.785 4.550 -0.003 0.000 0.333 333 Y C -1.227 174.615 175.900 -0.096 0.000 1.225 333 Y CA 0.316 58.343 58.100 -0.121 0.000 1.499 333 Y CB 0.741 39.173 38.460 -0.046 0.000 1.288 333 Y HN 0.497 nan 8.280 nan 0.000 0.575 334 V N 6.940 126.415 119.914 -0.733 0.000 2.444 334 V HA 0.616 4.734 4.120 -0.003 0.000 0.294 334 V C 0.060 175.557 176.094 -0.995 0.000 1.022 334 V CA -0.808 61.064 62.300 -0.714 0.000 0.850 334 V CB 0.902 32.536 31.823 -0.314 0.000 0.992 334 V HN 1.080 nan 8.190 nan 0.000 0.426 335 A N 6.585 128.870 122.820 -0.890 0.000 2.462 335 A HA 0.499 4.817 4.320 -0.003 0.000 0.243 335 A C -1.303 176.159 177.584 -0.205 0.000 1.076 335 A CA -0.908 50.876 52.037 -0.421 0.000 0.773 335 A CB 0.078 19.009 19.000 -0.115 0.000 1.010 335 A HN 0.698 nan 8.150 nan 0.000 0.493 336 P HA -0.204 nan 4.420 nan 0.000 0.216 336 P C 0.707 177.969 177.300 -0.063 0.000 1.154 336 P CA 1.808 64.876 63.100 -0.054 0.000 0.865 336 P CB 0.117 31.814 31.700 -0.005 0.000 0.789 337 E N -1.308 118.862 120.200 -0.050 0.000 2.338 337 E HA -0.105 4.243 4.350 -0.003 0.000 0.197 337 E C 1.279 177.839 176.600 -0.066 0.000 1.007 337 E CA 0.792 57.165 56.400 -0.045 0.000 0.849 337 E CB -0.786 28.899 29.700 -0.025 0.000 0.774 337 E HN 0.316 nan 8.360 nan 0.000 0.506 338 N N -0.364 118.277 118.700 -0.098 0.000 2.236 338 N HA 0.042 4.780 4.740 -0.003 0.000 0.196 338 N C 1.133 176.559 175.510 -0.141 0.000 1.114 338 N CA 0.102 53.087 53.050 -0.110 0.000 0.859 338 N CB 0.643 39.059 38.487 -0.118 0.000 0.982 338 N HN 0.022 nan 8.380 nan 0.000 0.493 339 V N 2.209 122.024 119.914 -0.165 0.000 2.469 339 V HA -0.257 3.861 4.120 -0.003 0.000 0.251 339 V C 2.348 178.303 176.094 -0.231 0.000 1.064 339 V CA 1.712 63.865 62.300 -0.245 0.000 1.066 339 V CB -0.469 31.186 31.823 -0.280 0.000 0.667 339 V HN 0.480 nan 8.190 nan 0.000 0.461 340 K N 0.642 120.953 120.400 -0.148 0.000 2.442 340 K HA -0.104 4.214 4.320 -0.003 0.000 0.198 340 K C 0.709 177.254 176.600 -0.091 0.000 1.042 340 K CA 1.768 57.990 56.287 -0.108 0.000 0.958 340 K CB -0.368 32.090 32.500 -0.070 0.000 0.766 340 K HN 0.564 nan 8.250 nan 0.000 0.474 341 N N 0.958 119.601 118.700 -0.095 0.000 2.538 341 N HA 0.207 4.945 4.740 -0.003 0.000 0.291 341 N C 0.434 175.897 175.510 -0.077 0.000 1.323 341 N CA -0.295 52.711 53.050 -0.073 0.000 0.934 341 N CB 0.571 39.023 38.487 -0.060 0.000 1.255 341 N HN 0.019 nan 8.380 nan 0.000 0.509 342 L N 0.414 121.581 121.223 -0.093 0.000 2.079 342 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 342 L C 2.107 178.946 176.870 -0.051 0.000 1.081 342 L CA 1.407 56.197 54.840 -0.084 0.000 0.752 342 L CB -0.195 41.808 42.059 -0.093 0.000 0.896 342 L HN 0.417 nan 8.230 nan 0.000 0.433 343 E N -0.048 120.127 120.200 -0.041 0.000 2.058 343 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 343 E C 2.297 178.885 176.600 -0.020 0.000 0.997 343 E CA 1.799 58.184 56.400 -0.025 0.000 0.801 343 E CB -0.103 29.585 29.700 -0.020 0.000 0.746 343 E HN 0.570 nan 8.360 nan 0.000 0.450 344 S N 0.915 116.600 115.700 -0.024 0.000 2.406 344 S HA -0.099 4.369 4.470 -0.003 0.000 0.228 344 S C 1.788 176.376 174.600 -0.019 0.000 1.020 344 S CA 0.521 58.710 58.200 -0.018 0.000 0.965 344 S CB -0.058 63.132 63.200 -0.018 0.000 0.798 344 S HN 0.118 nan 8.310 nan 0.000 0.488 345 E N 1.751 121.931 120.200 -0.034 0.000 2.058 345 E HA -0.059 4.289 4.350 -0.003 0.000 0.194 345 E C 2.096 178.683 176.600 -0.021 0.000 0.997 345 E CA 1.198 57.575 56.400 -0.038 0.000 0.801 345 E CB -0.504 29.156 29.700 -0.067 0.000 0.746 345 E HN 0.606 nan 8.360 nan 0.000 0.450 346 I N 1.297 121.857 120.570 -0.017 0.000 2.226 346 I HA -0.219 3.950 4.170 -0.003 0.000 0.245 346 I C 1.347 177.473 176.117 0.013 0.000 1.100 346 I CA 0.776 62.076 61.300 -0.000 0.000 1.374 346 I CB -0.242 37.758 38.000 -0.001 0.000 1.057 346 I HN 0.055 nan 8.210 nan 0.000 0.413 350 L N 1.239 122.504 121.223 0.069 0.000 2.083 350 L HA 0.005 4.343 4.340 -0.003 0.000 0.209 350 L C 2.726 179.657 176.870 0.102 0.000 1.083 350 L CA 1.286 56.182 54.840 0.094 0.000 0.752 350 L CB -0.210 41.896 42.059 0.079 0.000 0.899 350 L HN 0.133 nan 8.230 nan 0.000 0.433 351 E N 0.036 120.283 120.200 0.078 0.000 2.072 351 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 351 E C 1.785 178.437 176.600 0.087 0.000 0.985 351 E CA 1.022 57.468 56.400 0.077 0.000 0.801 351 E CB -0.342 29.392 29.700 0.056 0.000 0.750 351 E HN 0.444 nan 8.360 nan 0.000 0.452 352 D N 0.801 121.246 120.400 0.075 0.000 2.149 352 D HA -0.127 4.512 4.640 -0.003 0.000 0.198 352 D C 2.185 178.530 176.300 0.075 0.000 0.990 352 D CA 0.562 54.605 54.000 0.071 0.000 0.839 352 D CB -0.257 40.577 40.800 0.056 0.000 0.948 352 D HN 0.165 nan 8.370 nan 0.000 0.460 353 L N 0.546 121.833 121.223 0.106 0.000 2.079 353 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 353 L C 2.286 179.290 176.870 0.223 0.000 1.081 353 L CA 1.281 56.217 54.840 0.160 0.000 0.752 353 L CB -0.337 41.870 42.059 0.245 0.000 0.896 353 L HN 0.024 nan 8.230 nan 0.000 0.433 354 K N -0.167 120.361 120.400 0.212 0.000 2.211 354 K HA -0.149 4.169 4.320 -0.003 0.000 0.203 354 K C 1.836 178.547 176.600 0.185 0.000 1.050 354 K CA 1.149 57.566 56.287 0.216 0.000 0.945 354 K CB -0.007 32.589 32.500 0.160 0.000 0.732 354 K HN 0.431 nan 8.250 nan 0.000 0.451 355 E N 0.365 120.654 120.200 0.148 0.000 2.216 355 E HA 0.023 4.371 4.350 -0.003 0.000 0.192 355 E C 1.897 178.572 176.600 0.124 0.000 0.973 355 E CA 0.349 56.856 56.400 0.179 0.000 0.851 355 E CB 0.173 29.987 29.700 0.190 0.000 0.804 355 E HN 0.219 nan 8.360 nan 0.000 0.477 356 I N 0.054 120.577 120.570 -0.078 0.000 2.286 356 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 356 I C 0.567 176.294 176.117 -0.650 0.000 1.104 356 I CA 0.933 61.891 61.300 -0.571 0.000 1.397 356 I CB 0.247 37.732 38.000 -0.858 0.000 1.072 356 I HN -0.007 nan 8.210 nan 0.000 0.417 357 F N 1.722 121.694 119.950 0.036 0.000 2.739 357 F HA 0.334 4.859 4.527 -0.003 0.000 0.345 357 F C -2.259 173.672 175.800 0.219 0.000 1.373 357 F CA -3.270 54.789 58.000 0.098 0.000 1.160 357 F CB -0.486 38.524 39.000 0.016 0.000 1.137 357 F HN -0.135 nan 8.300 nan 0.000 0.524 358 P HA 0.130 nan 4.420 nan 0.000 0.264 358 P C 1.000 178.446 177.300 0.243 0.000 1.193 358 P CA 1.021 64.285 63.100 0.275 0.000 0.763 358 P CB 1.190 33.033 31.700 0.238 0.000 0.810 359 G N 1.896 110.811 108.800 0.190 0.000 2.189 359 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.267 359 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.267 359 G C 0.285 175.270 174.900 0.143 0.000 0.975 359 G CA 0.065 45.245 45.100 0.134 0.000 0.644 359 G HN 0.545 nan 8.290 nan 0.000 0.537 360 K N -0.244 120.294 120.400 0.229 0.000 2.126 360 K HA 0.487 4.805 4.320 -0.003 0.000 0.257 360 K C 0.377 177.077 176.600 0.165 0.000 1.007 360 K CA -0.863 55.565 56.287 0.235 0.000 0.928 360 K CB 0.930 33.618 32.500 0.314 0.000 1.013 360 K HN 0.174 nan 8.250 nan 0.000 0.473 361 R N 2.325 122.908 120.500 0.137 0.000 2.233 361 R HA 0.194 4.532 4.340 -0.003 0.000 0.334 361 R C -1.411 174.963 176.300 0.124 0.000 1.037 361 R CA -0.229 55.899 56.100 0.046 0.000 0.920 361 R CB -0.624 29.705 30.300 0.047 0.000 1.137 361 R HN 0.604 nan 8.270 nan 0.000 0.492 362 Y N -1.025 119.283 120.300 0.014 0.000 2.689 362 Y HA 0.643 5.191 4.550 -0.003 0.000 0.333 362 Y C -1.248 174.661 175.900 0.015 0.000 1.208 362 Y CA -1.301 56.801 58.100 0.003 0.000 1.055 362 Y CB 1.296 39.732 38.460 -0.041 0.000 1.304 362 Y HN 0.428 nan 8.280 nan 0.000 0.455 363 E N 0.758 121.061 120.200 0.172 0.000 2.288 363 E HA 0.567 4.915 4.350 -0.003 0.000 0.268 363 E C -1.518 175.194 176.600 0.186 0.000 0.885 363 E CA -1.438 55.023 56.400 0.102 0.000 0.767 363 E CB 3.179 32.908 29.700 0.048 0.000 1.220 363 E HN 0.509 nan 8.360 nan 0.000 0.427 364 V N 3.465 123.475 119.914 0.160 0.000 2.479 364 V HA -0.055 4.064 4.120 -0.003 0.000 0.281 364 V C 0.709 176.830 176.094 0.045 0.000 1.031 364 V CA 0.361 62.728 62.300 0.111 0.000 1.038 364 V CB 0.660 32.546 31.823 0.106 0.000 0.981 364 V HN 0.661 nan 8.190 nan 0.000 0.478 365 L N 5.834 127.048 121.223 -0.015 0.000 2.200 365 L HA 0.455 4.794 4.340 -0.003 0.000 0.200 365 L C 0.190 177.062 176.870 0.004 0.000 1.072 365 L CA 1.524 56.350 54.840 -0.022 0.000 0.787 365 L CB 0.325 42.264 42.059 -0.201 0.000 0.957 365 L HN 0.556 nan 8.230 nan 0.000 0.459 366 L N -0.706 120.454 121.223 -0.104 0.000 2.591 366 L HA 0.484 4.822 4.340 -0.003 0.000 0.257 366 L C -1.651 175.142 176.870 -0.127 0.000 0.935 366 L CA -0.305 54.423 54.840 -0.188 0.000 0.873 366 L CB 1.883 43.652 42.059 -0.482 0.000 1.397 366 L HN -0.056 nan 8.230 nan 0.000 0.414 367 I N 3.567 124.081 120.570 -0.094 0.000 2.406 367 I HA 0.498 4.666 4.170 -0.003 0.000 0.290 367 I C -0.745 175.332 176.117 -0.068 0.000 0.999 367 I CA -0.477 60.793 61.300 -0.050 0.000 1.124 367 I CB 1.841 39.830 38.000 -0.018 0.000 1.289 367 I HN 0.571 nan 8.210 nan 0.000 0.441 368 Q N 4.433 124.214 119.800 -0.032 0.000 2.321 368 Q HA 0.518 4.856 4.340 -0.003 0.000 0.270 368 Q C -1.170 174.785 176.000 -0.075 0.000 1.032 368 Q CA -0.630 55.121 55.803 -0.086 0.000 0.784 368 Q CB 2.696 31.425 28.738 -0.014 0.000 1.264 368 Q HN 0.571 nan 8.270 nan 0.000 0.448 369 S N 1.689 117.250 115.700 -0.232 0.000 2.509 369 S HA 0.623 5.091 4.470 -0.003 0.000 0.297 369 S C -1.290 173.125 174.600 -0.309 0.000 1.118 369 S CA -0.527 57.622 58.200 -0.086 0.000 1.074 369 S CB 0.582 63.801 63.200 0.033 0.000 1.038 369 S HN 0.376 nan 8.310 nan 0.000 0.498 370 Y N 2.895 123.294 120.300 0.166 0.000 2.406 370 Y HA 0.560 5.108 4.550 -0.004 0.000 0.340 370 Y C 0.504 176.495 175.900 0.153 0.000 0.975 370 Y CA -0.742 57.417 58.100 0.098 0.000 1.056 370 Y CB 1.502 39.984 38.460 0.038 0.000 1.210 370 Y HN 0.813 nan 8.280 nan 0.000 0.448 371 H N 0.174 119.343 119.070 0.165 0.000 2.935 371 H HA 0.283 4.837 4.556 -0.004 0.000 0.297 371 H C -0.825 174.562 175.328 0.099 0.000 1.423 371 H CA -0.627 55.477 56.048 0.093 0.000 1.161 371 H CB 1.171 30.956 29.762 0.040 0.000 1.841 371 H HN 0.654 nan 8.280 nan 0.000 0.506 372 D N 0.558 121.061 120.400 0.173 0.000 3.927 372 D HA -0.264 4.375 4.640 -0.003 0.000 0.142 372 D C 1.060 177.403 176.300 0.071 0.000 0.830 372 D CA 2.092 56.162 54.000 0.117 0.000 1.091 372 D CB -0.826 40.084 40.800 0.183 0.000 0.495 372 D HN 0.806 nan 8.370 nan 0.000 0.489 373 E N -0.217 120.021 120.200 0.064 0.000 2.482 373 E HA -0.025 4.323 4.350 -0.003 0.000 0.196 373 E C 0.712 177.457 176.600 0.243 0.000 1.047 373 E CA 0.206 56.673 56.400 0.113 0.000 0.869 373 E CB 0.360 30.114 29.700 0.089 0.000 0.836 373 E HN 0.386 nan 8.360 nan 0.000 0.520 374 W N 2.251 123.503 121.300 -0.079 0.000 1.949 374 W HA 0.218 4.876 4.660 -0.004 0.000 0.299 374 W C -3.139 173.407 176.519 0.045 0.000 0.959 374 W CA -1.739 55.591 57.345 -0.024 0.000 1.665 374 W CB 1.274 30.698 29.460 -0.061 0.000 1.829 374 W HN -0.074 nan 8.180 nan 0.000 0.375 375 P HA 0.205 nan 4.420 nan 0.000 0.314 375 P C 0.734 178.000 177.300 -0.057 0.000 1.306 375 P CA -0.121 63.001 63.100 0.037 0.000 0.782 375 P CB 2.280 33.990 31.700 0.017 0.000 1.337 376 V N -0.702 119.192 119.914 -0.033 0.000 2.244 376 V HA -0.071 4.047 4.120 -0.003 0.000 0.244 376 V C 0.818 176.805 176.094 -0.180 0.000 1.042 376 V CA 1.881 64.089 62.300 -0.153 0.000 1.006 376 V CB -0.998 30.767 31.823 -0.097 0.000 0.641 376 V HN 0.569 nan 8.190 nan 0.000 0.446 377 N N -1.373 117.258 118.700 -0.115 0.000 2.225 377 N HA 0.392 5.130 4.740 -0.003 0.000 0.298 377 N C 0.560 176.030 175.510 -0.067 0.000 1.076 377 N CA -0.586 52.398 53.050 -0.111 0.000 0.792 377 N CB 1.816 40.243 38.487 -0.100 0.000 1.498 377 N HN 0.012 nan 8.380 nan 0.000 0.474 378 R N 0.231 120.692 120.500 -0.065 0.000 2.148 378 R HA 0.146 4.484 4.340 -0.003 0.000 0.227 378 R C 0.105 176.399 176.300 -0.009 0.000 1.103 378 R CA 0.737 56.820 56.100 -0.028 0.000 0.983 378 R CB 0.193 30.478 30.300 -0.026 0.000 0.874 378 R HN 0.499 nan 8.270 nan 0.000 0.451 379 A N 0.737 123.546 122.820 -0.017 0.000 2.343 379 A HA 0.656 4.974 4.320 -0.003 0.000 0.308 379 A C -0.654 176.918 177.584 -0.020 0.000 1.092 379 A CA -0.732 51.300 52.037 -0.008 0.000 0.751 379 A CB 1.363 20.366 19.000 0.004 0.000 1.203 379 A HN 0.206 nan 8.150 nan 0.000 0.452 380 A N 2.078 124.891 122.820 -0.013 0.000 2.540 380 A HA 0.485 4.803 4.320 -0.003 0.000 0.239 380 A C 0.904 178.471 177.584 -0.030 0.000 1.061 380 A CA 0.246 52.273 52.037 -0.017 0.000 0.758 380 A CB -0.228 18.771 19.000 -0.001 0.000 0.991 380 A HN 1.131 nan 8.150 nan 0.000 0.502 381 S N 0.725 116.396 115.700 -0.048 0.000 2.573 381 S HA 0.362 4.830 4.470 -0.003 0.000 0.297 381 S C 1.548 176.127 174.600 -0.036 0.000 1.280 381 S CA 1.339 59.507 58.200 -0.053 0.000 1.061 381 S CB 0.202 63.354 63.200 -0.079 0.000 0.812 381 S HN 2.266 nan 8.310 nan 0.000 0.500 382 G N 1.948 110.733 108.800 -0.025 0.000 2.176 382 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.253 382 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.253 382 G C 0.638 175.532 174.900 -0.010 0.000 0.979 382 G CA 0.960 46.051 45.100 -0.015 0.000 0.641 382 G HN 1.117 nan 8.290 nan 0.000 0.530 383 T N -1.965 112.582 114.554 -0.012 0.000 3.043 383 T HA 0.385 4.733 4.350 -0.003 0.000 0.272 383 T C 0.330 175.025 174.700 -0.009 0.000 0.990 383 T CA 0.760 62.854 62.100 -0.010 0.000 0.897 383 T CB 0.571 69.432 68.868 -0.011 0.000 1.111 383 T HN 0.165 nan 8.240 nan 0.000 0.529 384 D N 4.680 125.078 120.400 -0.003 0.000 2.525 384 D HA 0.254 4.892 4.640 -0.003 0.000 0.235 384 D C -1.774 174.533 176.300 0.011 0.000 1.137 384 D CA -0.259 53.747 54.000 0.010 0.000 0.868 384 D CB 0.710 41.519 40.800 0.015 0.000 1.180 384 D HN 0.334 nan 8.370 nan 0.000 0.465 385 P HA 0.264 nan 4.420 nan 0.000 0.284 385 P C 0.297 177.635 177.300 0.063 0.000 1.292 385 P CA -0.719 62.375 63.100 -0.011 0.000 0.800 385 P CB 0.610 32.232 31.700 -0.129 0.000 1.188 386 G N -0.019 108.821 108.800 0.066 0.000 2.570 386 G HA2 0.026 3.984 3.960 -0.003 0.000 0.276 386 G HA3 0.026 3.984 3.960 -0.003 0.000 0.276 386 G C 0.626 175.683 174.900 0.261 0.000 1.346 386 G CA -0.471 44.705 45.100 0.127 0.000 1.034 386 G HN 0.568 nan 8.290 nan 0.000 0.512 387 N N -0.291 118.553 118.700 0.241 0.000 2.236 387 N HA 0.049 4.787 4.740 -0.003 0.000 0.196 387 N C 0.252 175.955 175.510 0.322 0.000 1.114 387 N CA 0.183 53.400 53.050 0.279 0.000 0.859 387 N CB 1.041 39.657 38.487 0.215 0.000 0.982 387 N HN 0.570 nan 8.380 nan 0.000 0.493 388 E N 0.830 121.187 120.200 0.261 0.000 2.280 388 E HA 0.268 4.616 4.350 -0.003 0.000 0.264 388 E C 0.324 176.969 176.600 0.076 0.000 1.064 388 E CA -0.239 56.215 56.400 0.089 0.000 0.900 388 E CB 1.259 30.978 29.700 0.032 0.000 1.123 388 E HN 0.102 nan 8.360 nan 0.000 0.418 389 T N -2.743 111.712 114.554 -0.165 0.000 2.831 389 T HA 0.330 4.678 4.350 -0.003 0.000 0.287 389 T C -2.270 172.091 174.700 -0.566 0.000 1.070 389 T CA -1.669 60.191 62.100 -0.400 0.000 1.010 389 T CB 1.098 69.795 68.868 -0.285 0.000 1.264 389 T HN 0.064 nan 8.240 nan 0.000 0.532 390 P HA 0.229 nan 4.420 nan 0.000 0.234 390 P C -0.636 176.157 177.300 -0.845 0.000 1.167 390 P CA 0.537 63.085 63.100 -0.921 0.000 0.763 390 P CB -0.198 30.750 31.700 -1.254 0.000 0.835 391 F N -1.028 118.768 119.950 -0.257 0.000 2.444 391 F HA 0.336 4.857 4.527 -0.009 0.000 0.342 391 F C 0.977 176.649 175.800 -0.213 0.000 1.121 391 F CA -1.141 56.745 58.000 -0.191 0.000 0.997 391 F CB 0.821 39.722 39.000 -0.165 0.000 1.130 391 F HN -0.435 nan 8.300 nan 0.000 0.454 392 S N 1.467 117.175 115.700 0.013 0.000 2.560 392 S HA 0.379 4.847 4.470 -0.003 0.000 0.284 392 S C 1.084 175.654 174.600 -0.050 0.000 1.327 392 S CA 0.725 58.893 58.200 -0.053 0.000 1.055 392 S CB 0.497 63.691 63.200 -0.009 0.000 0.868 392 S HN 1.183 nan 8.310 nan 0.000 0.506 393 G N 1.218 109.964 108.800 -0.090 0.000 2.184 393 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.264 393 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.264 393 G C -0.270 174.612 174.900 -0.030 0.000 0.975 393 G CA 0.327 45.431 45.100 0.007 0.000 0.642 393 G HN 0.677 nan 8.290 nan 0.000 0.536 394 L N 0.788 121.889 121.223 -0.203 0.000 2.319 394 L HA 0.844 5.182 4.340 -0.003 0.000 0.281 394 L C -0.786 175.879 176.870 -0.342 0.000 1.005 394 L CA -1.919 52.839 54.840 -0.136 0.000 0.828 394 L CB 0.799 42.841 42.059 -0.028 0.000 1.227 394 L HN 0.121 nan 8.230 nan 0.000 0.415 395 Y N 3.203 123.513 120.300 0.017 0.000 2.524 395 Y HA 0.726 5.275 4.550 -0.001 0.000 0.344 395 Y C -0.341 175.540 175.900 -0.032 0.000 1.012 395 Y CA -0.956 57.148 58.100 0.007 0.000 1.068 395 Y CB 2.298 40.762 38.460 0.007 0.000 1.249 395 Y HN 0.250 nan 8.280 nan 0.000 0.468 396 V N 3.705 123.668 119.914 0.082 0.000 2.417 396 V HA 0.658 4.776 4.120 -0.003 0.000 0.291 396 V C -0.470 175.596 176.094 -0.047 0.000 1.024 396 V CA -0.752 61.490 62.300 -0.096 0.000 0.861 396 V CB 1.334 32.862 31.823 -0.491 0.000 0.985 396 V HN 0.628 nan 8.190 nan 0.000 0.436 397 V N 1.849 121.733 119.914 -0.051 0.000 3.126 397 V HA 1.158 5.276 4.120 -0.003 0.000 0.314 397 V C 0.179 176.225 176.094 -0.080 0.000 1.138 397 V CA 0.012 62.279 62.300 -0.054 0.000 1.034 397 V CB 1.353 33.145 31.823 -0.052 0.000 1.075 397 V HN 1.729 nan 8.190 nan 0.000 0.442 398 G N 2.136 110.878 108.800 -0.096 0.000 2.422 398 G HA2 0.016 3.974 3.960 -0.003 0.000 0.607 398 G HA3 0.016 3.974 3.960 -0.003 0.000 0.607 398 G C -0.237 174.601 174.900 -0.103 0.000 1.270 398 G CA 0.276 45.308 45.100 -0.113 0.000 0.992 398 G HN 1.793 nan 8.290 nan 0.000 0.499 399 D N -0.396 119.934 120.400 -0.116 0.000 2.336 399 D HA 0.256 4.894 4.640 -0.003 0.000 0.229 399 D C 1.704 177.963 176.300 -0.068 0.000 1.061 399 D CA 1.392 55.328 54.000 -0.107 0.000 0.875 399 D CB -0.346 40.370 40.800 -0.140 0.000 0.904 399 D HN 1.048 nan 8.370 nan 0.000 0.525 400 G N -0.866 107.906 108.800 -0.047 0.000 3.088 400 G HA2 0.378 4.336 3.960 -0.003 0.000 0.217 400 G HA3 0.378 4.336 3.960 -0.003 0.000 0.217 400 G C 0.602 175.535 174.900 0.054 0.000 1.159 400 G CA 0.035 45.135 45.100 0.001 0.000 0.760 400 G HN 0.451 nan 8.290 nan 0.000 0.550 401 A N 0.662 123.493 122.820 0.018 0.000 3.415 401 A HA 0.504 4.823 4.320 -0.003 0.000 0.244 401 A C 0.138 177.732 177.584 0.017 0.000 0.988 401 A CA -0.591 51.481 52.037 0.059 0.000 0.991 401 A CB 0.201 19.240 19.000 0.064 0.000 1.240 401 A HN 0.173 nan 8.150 nan 0.000 0.541 402 K N 0.330 120.728 120.400 -0.003 0.000 2.185 402 K HA 0.448 4.766 4.320 -0.003 0.000 0.271 402 K C 0.830 177.428 176.600 -0.003 0.000 1.013 402 K CA -0.013 56.260 56.287 -0.025 0.000 0.943 402 K CB 1.088 33.561 32.500 -0.045 0.000 0.998 402 K HN 0.499 nan 8.250 nan 0.000 0.468 403 G N 2.173 110.969 108.800 -0.006 0.000 2.432 403 G HA2 -0.026 3.932 3.960 -0.003 0.000 0.239 403 G HA3 -0.026 3.932 3.960 -0.003 0.000 0.239 403 G C -0.409 174.498 174.900 0.013 0.000 1.291 403 G CA -0.417 44.690 45.100 0.011 0.000 0.863 403 G HN 0.467 nan 8.290 nan 0.000 0.560 404 K N 0.954 121.367 120.400 0.023 0.000 2.448 404 K HA 0.320 4.638 4.320 -0.003 0.000 0.278 404 K C 1.337 177.956 176.600 0.032 0.000 1.009 404 K CA 1.033 57.333 56.287 0.022 0.000 0.995 404 K CB 0.694 33.209 32.500 0.025 0.000 0.917 404 K HN 0.968 nan 8.250 nan 0.000 0.481 405 G N 1.805 110.621 108.800 0.026 0.000 2.199 405 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.254 405 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.254 405 G C 0.427 175.357 174.900 0.050 0.000 0.982 405 G CA -0.134 44.991 45.100 0.042 0.000 0.632 405 G HN 0.853 nan 8.290 nan 0.000 0.529 406 G N 0.087 108.905 108.800 0.030 0.000 2.339 406 G HA2 0.574 4.532 3.960 -0.003 0.000 0.287 406 G HA3 0.574 4.532 3.960 -0.003 0.000 0.287 406 G C 0.247 175.132 174.900 -0.025 0.000 1.163 406 G CA -0.615 44.494 45.100 0.014 0.000 0.872 406 G HN 0.601 nan 8.290 nan 0.000 0.464 407 I N 3.210 123.763 120.570 -0.028 0.000 2.533 407 I HA 0.049 4.217 4.170 -0.003 0.000 0.284 407 I C 0.899 176.949 176.117 -0.112 0.000 1.109 407 I CA -0.138 61.115 61.300 -0.078 0.000 1.412 407 I CB 0.449 38.406 38.000 -0.071 0.000 1.396 407 I HN 0.675 nan 8.210 nan 0.000 0.543 408 E N 3.217 123.330 120.200 -0.145 0.000 3.289 408 E HA -0.314 4.035 4.350 -0.003 0.000 0.386 408 E C 1.356 177.858 176.600 -0.164 0.000 1.526 408 E CA 1.935 58.233 56.400 -0.169 0.000 1.519 408 E CB -1.006 28.575 29.700 -0.198 0.000 1.657 408 E HN 0.596 nan 8.360 nan 0.000 0.479 409 V N -0.073 119.733 119.914 -0.180 0.000 2.913 409 V HA -0.149 3.969 4.120 -0.003 0.000 0.260 409 V C 2.060 178.024 176.094 -0.216 0.000 1.098 409 V CA 2.261 64.410 62.300 -0.252 0.000 1.121 409 V CB -0.402 31.173 31.823 -0.414 0.000 0.714 409 V HN 0.333 nan 8.190 nan 0.000 0.487 410 E N 2.019 122.126 120.200 -0.155 0.000 2.072 410 E HA -0.079 4.269 4.350 -0.003 0.000 0.191 410 E C 2.347 178.878 176.600 -0.115 0.000 0.985 410 E CA 1.594 57.912 56.400 -0.137 0.000 0.801 410 E CB -0.848 28.793 29.700 -0.098 0.000 0.750 410 E HN 0.688 nan 8.360 nan 0.000 0.452 411 G N 1.332 110.073 108.800 -0.098 0.000 2.422 411 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.218 411 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.218 411 G C 1.867 176.709 174.900 -0.097 0.000 1.146 411 G CA 0.889 45.943 45.100 -0.077 0.000 0.769 411 G HN 0.171 nan 8.290 nan 0.000 0.547 412 V N 1.598 121.426 119.914 -0.143 0.000 2.287 412 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 412 V C 3.339 179.324 176.094 -0.181 0.000 1.053 412 V CA 2.102 64.300 62.300 -0.170 0.000 1.027 412 V CB -0.922 30.761 31.823 -0.235 0.000 0.646 412 V HN 0.480 nan 8.190 nan 0.000 0.447 413 A N -0.259 122.438 122.820 -0.205 0.000 1.883 413 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 413 A C 2.225 179.780 177.584 -0.047 0.000 1.186 413 A CA 1.955 53.875 52.037 -0.195 0.000 0.624 413 A CB -0.612 18.285 19.000 -0.172 0.000 0.822 413 A HN 0.499 nan 8.150 nan 0.000 0.444 414 L N -0.667 120.532 121.223 -0.040 0.000 2.042 414 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 414 L C 2.849 179.727 176.870 0.014 0.000 1.076 414 L CA 1.221 56.063 54.840 0.004 0.000 0.749 414 L CB -0.856 41.204 42.059 0.002 0.000 0.893 414 L HN 0.510 nan 8.230 nan 0.000 0.432 415 G N -0.365 108.427 108.800 -0.013 0.000 2.421 415 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.216 415 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.216 415 G C 0.911 175.811 174.900 0.000 0.000 1.171 415 G CA 0.336 45.433 45.100 -0.004 0.000 0.775 415 G HN 0.103 nan 8.290 nan 0.000 0.543 422 K N 0.000 120.348 120.400 -0.087 0.000 2.780 422 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 422 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 422 K CB 0.000 32.441 32.500 -0.098 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543