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 2cev_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM 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 0.000 176.738 176.600 0.230 0.000 0.988 2 K CA 0.000 56.407 56.287 0.201 0.000 0.838 2 K CB 0.000 32.645 32.500 0.242 0.000 1.064 3 P HA 0.194 nan 4.420 nan 0.000 0.269 3 P C -0.800 176.563 177.300 0.104 0.000 1.215 3 P CA -0.125 63.056 63.100 0.135 0.000 0.780 3 P CB 0.475 32.229 31.700 0.090 0.000 0.898 4 I N 0.602 121.173 120.570 0.002 0.000 2.530 4 I HA 0.311 4.481 4.170 0.000 0.000 0.297 4 I C -0.101 176.008 176.117 -0.013 0.000 1.011 4 I CA -0.368 60.899 61.300 -0.055 0.000 1.107 4 I CB 1.884 39.630 38.000 -0.424 0.000 1.285 4 I HN 0.161 nan 8.210 nan 0.000 0.436 5 S N 5.862 121.593 115.700 0.051 0.000 2.605 5 S HA 0.579 5.049 4.470 0.000 0.000 0.308 5 S C -0.416 174.212 174.600 0.045 0.000 1.113 5 S CA -0.489 57.733 58.200 0.037 0.000 1.049 5 S CB 1.145 64.376 63.200 0.052 0.000 1.001 5 S HN 0.326 nan 8.310 nan 0.000 0.480 6 I N 3.709 124.285 120.570 0.010 0.000 2.365 6 I HA 0.428 4.598 4.170 0.000 0.000 0.291 6 I C -0.604 175.528 176.117 0.025 0.000 1.004 6 I CA -0.378 60.932 61.300 0.016 0.000 1.311 6 I CB 0.898 38.884 38.000 -0.025 0.000 1.401 6 I HN 0.472 nan 8.210 nan 0.000 0.491 7 I N 5.251 125.846 120.570 0.041 0.000 2.447 7 I HA 0.391 4.561 4.170 0.000 0.000 0.287 7 I C 0.359 176.495 176.117 0.032 0.000 1.023 7 I CA -0.423 60.898 61.300 0.035 0.000 1.083 7 I CB 1.925 39.953 38.000 0.047 0.000 1.245 7 I HN 0.575 nan 8.210 nan 0.000 0.434 8 G N 5.067 113.876 108.800 0.014 0.000 2.367 8 G HA2 0.593 4.553 3.960 0.000 0.000 0.314 8 G HA3 0.593 4.553 3.960 0.000 0.000 0.314 8 G C -0.724 174.183 174.900 0.012 0.000 1.130 8 G CA -0.318 44.785 45.100 0.006 0.000 0.864 8 G HN 0.360 nan 8.290 nan 0.000 0.486 9 V N 3.224 123.147 119.914 0.014 0.000 2.380 9 V HA 0.273 4.393 4.120 0.000 0.000 0.272 9 V C -2.102 173.998 176.094 0.010 0.000 1.011 9 V CA -1.393 60.918 62.300 0.018 0.000 0.826 9 V CB 1.884 33.726 31.823 0.033 0.000 1.040 9 V HN 0.713 nan 8.190 nan 0.000 0.441 10 P HA 0.154 nan 4.420 nan 0.000 0.231 10 P C -0.356 176.944 177.300 -0.000 0.000 1.756 10 P CA -0.083 63.014 63.100 -0.005 0.000 0.990 10 P CB 0.322 32.017 31.700 -0.009 0.000 1.973 11 M N 2.804 122.408 119.600 0.005 0.000 2.180 11 M HA 0.281 4.761 4.480 0.000 0.000 0.350 11 M C 0.117 176.416 176.300 -0.002 0.000 1.125 11 M CA 0.004 55.308 55.300 0.007 0.000 1.031 11 M CB 1.104 33.716 32.600 0.021 0.000 1.623 11 M HN -0.158 nan 8.290 nan 0.000 0.451 12 D N 3.592 123.983 120.400 -0.014 0.000 2.539 12 D HA 0.054 4.694 4.640 0.000 0.000 0.232 12 D C 0.642 176.911 176.300 -0.052 0.000 1.256 12 D CA 0.163 54.142 54.000 -0.034 0.000 0.810 12 D CB -0.606 40.175 40.800 -0.031 0.000 1.090 12 D HN 0.705 nan 8.370 nan 0.000 0.519 13 L N 0.404 121.606 121.223 -0.034 0.000 2.465 13 L HA 0.231 4.571 4.340 0.000 0.000 0.224 13 L C 2.176 179.019 176.870 -0.046 0.000 1.145 13 L CA 1.097 55.915 54.840 -0.037 0.000 0.834 13 L CB -0.050 41.996 42.059 -0.021 0.000 0.944 13 L HN 0.210 nan 8.230 nan 0.000 0.451 14 G N -0.330 108.443 108.800 -0.044 0.000 2.848 14 G HA2 0.066 4.027 3.960 0.000 0.000 0.208 14 G HA3 0.066 4.027 3.960 0.000 0.000 0.208 14 G C 0.405 175.198 174.900 -0.178 0.000 1.152 14 G CA 0.224 45.310 45.100 -0.024 0.000 0.789 14 G HN 0.478 nan 8.290 nan 0.000 0.531 15 Q N -2.692 116.933 119.800 -0.291 0.000 2.814 15 Q HA 0.467 4.807 4.340 0.000 0.000 0.322 15 Q C 0.307 176.179 176.000 -0.214 0.000 0.861 15 Q CA -0.080 55.453 55.803 -0.450 0.000 0.773 15 Q CB 0.317 28.400 28.738 -1.091 0.000 1.423 15 Q HN 0.004 nan 8.270 nan 0.000 0.495 16 T N -3.188 111.266 114.554 -0.166 0.000 3.022 16 T HA 0.351 4.701 4.350 0.000 0.000 0.250 16 T C 0.056 174.719 174.700 -0.063 0.000 1.060 16 T CA -0.218 61.830 62.100 -0.085 0.000 1.013 16 T CB -0.020 68.817 68.868 -0.051 0.000 0.982 16 T HN 0.413 nan 8.240 nan 0.000 0.508 17 R N 2.335 122.793 120.500 -0.070 0.000 2.216 17 R HA 0.426 4.766 4.340 0.000 0.000 0.332 17 R C -0.077 176.202 176.300 -0.036 0.000 1.056 17 R CA -0.839 55.238 56.100 -0.039 0.000 0.901 17 R CB 0.737 31.023 30.300 -0.024 0.000 1.039 17 R HN 0.114 nan 8.270 nan 0.000 0.456 18 R N 0.868 121.354 120.500 -0.023 0.000 2.738 18 R HA 0.122 4.462 4.340 0.000 0.000 0.268 18 R C 1.265 177.559 176.300 -0.010 0.000 1.062 18 R CA 0.754 56.843 56.100 -0.018 0.000 1.158 18 R CB 0.548 30.842 30.300 -0.011 0.000 1.046 18 R HN 0.999 nan 8.270 nan 0.000 0.493 19 G N -0.466 108.329 108.800 -0.008 0.000 2.352 19 G HA2 -0.301 3.659 3.960 0.000 0.000 0.204 19 G HA3 -0.301 3.659 3.960 0.000 0.000 0.204 19 G C 0.623 175.520 174.900 -0.004 0.000 1.004 19 G CA 0.096 45.194 45.100 -0.002 0.000 0.648 19 G HN 0.461 nan 8.290 nan 0.000 0.491 20 V N 2.858 122.767 119.914 -0.008 0.000 3.078 20 V HA 0.037 4.157 4.120 0.000 0.000 0.265 20 V C 2.301 178.390 176.094 -0.009 0.000 1.122 20 V CA 2.649 64.945 62.300 -0.006 0.000 1.141 20 V CB -0.354 31.467 31.823 -0.004 0.000 0.735 20 V HN 0.665 nan 8.190 nan 0.000 0.498 21 D N -0.812 119.582 120.400 -0.011 0.000 2.347 21 D HA -0.161 4.479 4.640 0.000 0.000 0.215 21 D C 1.717 178.007 176.300 -0.018 0.000 0.976 21 D CA 0.769 54.763 54.000 -0.011 0.000 0.884 21 D CB -0.118 40.677 40.800 -0.009 0.000 0.915 21 D HN 0.521 nan 8.370 nan 0.000 0.526 22 M N 0.236 119.825 119.600 -0.018 0.000 2.502 22 M HA 0.195 4.675 4.480 0.000 0.000 0.243 22 M C 2.127 178.397 176.300 -0.050 0.000 1.130 22 M CA 0.358 55.641 55.300 -0.029 0.000 1.055 22 M CB 0.525 33.119 32.600 -0.010 0.000 1.457 22 M HN 0.045 nan 8.290 nan 0.000 0.488 23 G N 2.307 111.086 108.800 -0.035 0.000 2.476 23 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 23 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 23 G C -1.072 173.789 174.900 -0.065 0.000 1.164 23 G CA 0.761 45.840 45.100 -0.036 0.000 0.768 23 G HN 0.324 nan 8.290 nan 0.000 0.560 24 P HA -0.042 nan 4.420 nan 0.000 0.215 24 P C 2.232 179.426 177.300 -0.178 0.000 1.157 24 P CA 1.719 64.766 63.100 -0.088 0.000 0.868 24 P CB -0.071 31.591 31.700 -0.063 0.000 0.788 25 S N -1.179 114.370 115.700 -0.253 0.000 2.461 25 S HA 0.008 4.478 4.470 0.000 0.000 0.228 25 S C 1.934 176.093 174.600 -0.736 0.000 1.005 25 S CA 0.932 58.807 58.200 -0.542 0.000 0.942 25 S CB -0.809 62.072 63.200 -0.532 0.000 0.776 25 S HN 0.098 nan 8.310 nan 0.000 0.514 26 A N 1.340 123.959 122.820 -0.336 0.000 1.930 26 A HA 0.033 4.353 4.320 0.000 0.000 0.217 26 A C 2.060 179.574 177.584 -0.117 0.000 1.175 26 A CA 1.076 53.015 52.037 -0.162 0.000 0.627 26 A CB -0.454 18.515 19.000 -0.052 0.000 0.815 26 A HN 0.461 nan 8.150 nan 0.000 0.443 27 M N -1.373 118.148 119.600 -0.131 0.000 2.254 27 M HA -0.074 4.406 4.480 0.000 0.000 0.265 27 M C 2.360 178.602 176.300 -0.096 0.000 1.066 27 M CA 1.105 56.350 55.300 -0.090 0.000 1.123 27 M CB -0.210 32.340 32.600 -0.083 0.000 1.388 27 M HN 0.346 nan 8.290 nan 0.000 0.425 28 R N -0.576 119.822 120.500 -0.171 0.000 2.075 28 R HA -0.140 4.200 4.340 0.000 0.000 0.232 28 R C 1.950 178.277 176.300 0.046 0.000 1.126 28 R CA 1.332 57.364 56.100 -0.113 0.000 0.963 28 R CB -0.236 29.948 30.300 -0.192 0.000 0.858 28 R HN 0.322 nan 8.270 nan 0.000 0.435 29 Y N -0.093 120.198 120.300 -0.015 0.000 2.439 29 Y HA 0.037 4.587 4.550 0.000 0.000 0.292 29 Y C 2.139 178.030 175.900 -0.015 0.000 1.130 29 Y CA 0.168 58.260 58.100 -0.013 0.000 1.254 29 Y CB -0.647 37.808 38.460 -0.008 0.000 1.000 29 Y HN 0.076 nan 8.280 nan 0.000 0.554 30 A N -0.441 122.447 122.820 0.113 0.000 2.235 30 A HA 0.367 4.687 4.320 0.000 0.000 0.208 30 A C 1.946 179.551 177.584 0.035 0.000 1.172 30 A CA 0.918 52.990 52.037 0.058 0.000 0.786 30 A CB -0.972 18.042 19.000 0.024 0.000 0.804 30 A HN 0.567 nan 8.150 nan 0.000 0.479 31 G N -1.530 107.294 108.800 0.040 0.000 2.164 31 G HA2 -0.191 3.769 3.960 0.000 0.000 0.212 31 G HA3 -0.191 3.769 3.960 0.000 0.000 0.212 31 G C 0.854 175.743 174.900 -0.018 0.000 1.031 31 G CA 0.638 45.748 45.100 0.017 0.000 0.730 31 G HN 1.022 nan 8.290 nan 0.000 0.501 32 V N 0.484 120.374 119.914 -0.041 0.000 2.332 32 V HA -0.168 3.952 4.120 0.000 0.000 0.248 32 V C 2.607 178.647 176.094 -0.089 0.000 1.055 32 V CA 2.456 64.707 62.300 -0.083 0.000 1.038 32 V CB -0.309 31.447 31.823 -0.112 0.000 0.651 32 V HN 0.511 nan 8.190 nan 0.000 0.450 33 I N 0.187 120.719 120.570 -0.064 0.000 2.202 33 I HA -0.164 4.006 4.170 0.000 0.000 0.242 33 I C 2.536 178.623 176.117 -0.050 0.000 1.091 33 I CA 1.760 63.023 61.300 -0.063 0.000 1.368 33 I CB -1.422 36.558 38.000 -0.033 0.000 1.058 33 I HN 0.390 nan 8.210 nan 0.000 0.410 34 E N 0.428 120.610 120.200 -0.031 0.000 2.110 34 E HA -0.217 4.133 4.350 0.000 0.000 0.193 34 E C 2.210 178.790 176.600 -0.033 0.000 0.988 34 E CA 0.862 57.247 56.400 -0.024 0.000 0.804 34 E CB -0.311 29.382 29.700 -0.011 0.000 0.745 34 E HN 0.196 nan 8.360 nan 0.000 0.458 35 R N 0.556 121.033 120.500 -0.039 0.000 2.073 35 R HA -0.009 4.331 4.340 0.000 0.000 0.234 35 R C 1.960 178.237 176.300 -0.040 0.000 1.134 35 R CA 1.259 57.337 56.100 -0.036 0.000 0.952 35 R CB -0.483 29.793 30.300 -0.039 0.000 0.850 35 R HN 0.221 nan 8.270 nan 0.000 0.433 36 L N -0.175 121.004 121.223 -0.074 0.000 2.156 36 L HA -0.022 4.318 4.340 0.000 0.000 0.208 36 L C 2.183 179.068 176.870 0.024 0.000 1.095 36 L CA 1.232 56.025 54.840 -0.079 0.000 0.770 36 L CB -0.461 41.415 42.059 -0.305 0.000 0.914 36 L HN 0.281 nan 8.230 nan 0.000 0.439 37 E N 0.164 120.354 120.200 -0.017 0.000 2.153 37 E HA -0.232 4.118 4.350 0.000 0.000 0.194 37 E C 2.249 178.817 176.600 -0.054 0.000 0.988 37 E CA 0.680 57.079 56.400 -0.003 0.000 0.811 37 E CB -0.041 29.654 29.700 -0.009 0.000 0.746 37 E HN 0.302 nan 8.360 nan 0.000 0.466 38 R N 0.777 121.228 120.500 -0.082 0.000 2.152 38 R HA -0.100 4.240 4.340 0.000 0.000 0.232 38 R C 1.667 177.764 176.300 -0.338 0.000 1.117 38 R CA 0.795 56.798 56.100 -0.162 0.000 0.981 38 R CB -0.034 30.208 30.300 -0.096 0.000 0.870 38 R HN 0.177 nan 8.270 nan 0.000 0.451 39 L N 0.566 121.672 121.223 -0.195 0.000 2.645 39 L HA 0.068 4.408 4.340 0.000 0.000 0.234 39 L C -0.172 176.512 176.870 -0.311 0.000 1.165 39 L CA 0.004 54.715 54.840 -0.214 0.000 0.944 39 L CB -0.219 41.899 42.059 0.098 0.000 1.149 39 L HN 0.353 nan 8.230 nan 0.000 0.446 40 H N -3.542 115.487 119.070 -0.068 0.000 2.992 40 H HA -0.200 4.356 4.556 0.000 0.000 0.266 40 H C -0.256 174.968 175.328 -0.173 0.000 1.200 40 H CA 0.445 56.422 56.048 -0.118 0.000 1.135 40 H CB -2.316 27.359 29.762 -0.145 0.000 1.282 40 H HN 0.262 nan 8.280 nan 0.000 0.351 41 Y N 1.088 121.380 120.300 -0.014 0.000 2.301 41 Y HA 0.228 4.778 4.550 0.000 0.000 0.328 41 Y C 1.222 177.095 175.900 -0.045 0.000 1.242 41 Y CA -0.135 57.932 58.100 -0.056 0.000 1.323 41 Y CB 0.638 39.002 38.460 -0.161 0.000 1.266 41 Y HN 0.069 nan 8.280 nan 0.000 0.527 42 D N 2.976 123.467 120.400 0.152 0.000 2.441 42 D HA 0.183 4.823 4.640 0.000 0.000 0.221 42 D C -1.269 175.065 176.300 0.057 0.000 1.156 42 D CA -0.212 53.835 54.000 0.078 0.000 0.896 42 D CB -0.152 40.686 40.800 0.062 0.000 1.028 42 D HN 0.373 nan 8.370 nan 0.000 0.509 43 I N 2.434 123.015 120.570 0.019 0.000 2.377 43 I HA 0.422 4.592 4.170 0.000 0.000 0.293 43 I C -0.842 175.260 176.117 -0.025 0.000 0.987 43 I CA -0.548 60.727 61.300 -0.040 0.000 1.185 43 I CB 1.487 39.431 38.000 -0.094 0.000 1.341 43 I HN 0.366 nan 8.210 nan 0.000 0.455 44 E N 5.965 126.149 120.200 -0.027 0.000 2.234 44 E HA 0.269 4.619 4.350 0.000 0.000 0.266 44 E C -1.729 174.862 176.600 -0.015 0.000 0.877 44 E CA -0.722 55.672 56.400 -0.011 0.000 0.758 44 E CB 1.423 31.125 29.700 0.004 0.000 1.170 44 E HN 0.567 nan 8.360 nan 0.000 0.415 45 D N 5.138 125.532 120.400 -0.010 0.000 2.427 45 D HA 0.189 4.829 4.640 0.000 0.000 0.226 45 D C 0.637 176.938 176.300 0.002 0.000 1.076 45 D CA -0.398 53.596 54.000 -0.009 0.000 0.849 45 D CB 1.122 41.915 40.800 -0.011 0.000 1.052 45 D HN 0.569 nan 8.370 nan 0.000 0.515 46 L N 3.008 124.235 121.223 0.007 0.000 2.599 46 L HA 0.237 4.577 4.340 0.000 0.000 0.230 46 L C 1.522 178.399 176.870 0.011 0.000 1.141 46 L CA 0.332 55.180 54.840 0.012 0.000 0.877 46 L CB -0.698 41.373 42.059 0.019 0.000 1.009 46 L HN 0.666 nan 8.230 nan 0.000 0.447 47 G N 0.145 108.949 108.800 0.006 0.000 2.545 47 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 47 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 47 G C -1.119 173.783 174.900 0.004 0.000 1.314 47 G CA -0.608 44.495 45.100 0.005 0.000 0.906 47 G HN 0.155 nan 8.290 nan 0.000 0.563 48 D N -0.118 120.285 120.400 0.004 0.000 2.269 48 D HA 0.621 5.261 4.640 0.000 0.000 0.244 48 D C 0.457 176.764 176.300 0.011 0.000 0.992 48 D CA -0.539 53.464 54.000 0.005 0.000 0.894 48 D CB 1.334 42.133 40.800 -0.002 0.000 1.248 48 D HN 0.418 nan 8.370 nan 0.000 0.468 49 I N 2.346 122.924 120.570 0.014 0.000 2.441 49 I HA 0.180 4.350 4.170 0.000 0.000 0.287 49 I C -2.035 174.090 176.117 0.013 0.000 1.049 49 I CA -2.085 59.225 61.300 0.016 0.000 1.381 49 I CB 0.298 38.311 38.000 0.021 0.000 1.409 49 I HN -0.024 nan 8.210 nan 0.000 0.523 50 P HA 0.220 nan 4.420 nan 0.000 0.271 50 P C -0.611 176.695 177.300 0.009 0.000 1.233 50 P CA -0.001 63.105 63.100 0.010 0.000 0.764 50 P CB 0.487 32.193 31.700 0.010 0.000 0.825 51 I N 2.345 122.920 120.570 0.007 0.000 2.562 51 I HA 0.449 4.619 4.170 0.000 0.000 0.301 51 I C 1.174 177.293 176.117 0.003 0.000 1.003 51 I CA -0.612 60.692 61.300 0.006 0.000 1.127 51 I CB 1.430 39.432 38.000 0.005 0.000 1.304 51 I HN 0.358 nan 8.210 nan 0.000 0.446 52 G N 4.133 112.934 108.800 0.001 0.000 2.588 52 G HA2 0.385 4.345 3.960 0.000 0.000 0.281 52 G HA3 0.385 4.345 3.960 0.000 0.000 0.281 52 G C -0.241 174.657 174.900 -0.003 0.000 1.236 52 G CA -0.455 44.644 45.100 -0.001 0.000 0.969 52 G HN 0.434 nan 8.290 nan 0.000 0.504 53 K N -0.077 120.321 120.400 -0.003 0.000 2.130 53 K HA 0.533 4.853 4.320 0.000 0.000 0.268 53 K C 0.223 176.819 176.600 -0.006 0.000 0.983 53 K CA -0.575 55.711 56.287 -0.003 0.000 0.893 53 K CB 1.724 34.225 32.500 0.000 0.000 1.066 53 K HN 0.544 nan 8.250 nan 0.000 0.450 54 A N 3.232 126.048 122.820 -0.007 0.000 2.491 54 A HA 0.074 4.394 4.320 0.000 0.000 0.261 54 A C 0.090 177.669 177.584 -0.008 0.000 1.101 54 A CA -0.028 52.003 52.037 -0.011 0.000 0.772 54 A CB -0.284 18.709 19.000 -0.010 0.000 1.043 54 A HN 0.662 nan 8.150 nan 0.000 0.501 55 E N 1.669 121.859 120.200 -0.017 0.000 2.392 55 E HA 0.147 4.497 4.350 0.000 0.000 0.259 55 E C -0.173 176.415 176.600 -0.021 0.000 1.108 55 E CA -0.328 56.058 56.400 -0.024 0.000 0.916 55 E CB 0.544 30.217 29.700 -0.044 0.000 0.989 55 E HN 0.627 nan 8.360 nan 0.000 0.432 56 R N 1.701 122.193 120.500 -0.014 0.000 2.538 56 R HA -0.072 4.268 4.340 0.000 0.000 0.282 56 R C 0.937 177.226 176.300 -0.018 0.000 1.009 56 R CA -0.379 55.747 56.100 0.042 0.000 1.063 56 R CB 0.065 30.482 30.300 0.195 0.000 0.945 56 R HN 0.422 nan 8.270 nan 0.000 0.414 57 L N 3.246 124.511 121.223 0.070 0.000 2.034 57 L HA -0.321 4.019 4.340 0.000 0.000 0.217 57 L C 2.582 179.471 176.870 0.032 0.000 1.077 57 L CA 1.952 56.820 54.840 0.046 0.000 0.769 57 L CB -0.965 41.135 42.059 0.067 0.000 0.890 57 L HN 0.762 nan 8.230 nan 0.000 0.435 58 H N -0.864 118.204 119.070 -0.003 0.000 2.518 58 H HA -0.068 4.488 4.556 0.000 0.000 0.289 58 H C 1.567 176.894 175.328 -0.001 0.000 1.051 58 H CA 1.509 57.555 56.048 -0.002 0.000 1.280 58 H CB -0.225 29.536 29.762 -0.001 0.000 1.380 58 H HN 0.538 nan 8.280 nan 0.000 0.566 59 E N 0.468 120.292 120.200 -0.626 0.000 2.022 59 E HA 0.007 4.357 4.350 0.000 0.000 0.190 59 E C 0.626 177.113 176.600 -0.189 0.000 0.973 59 E CA 0.107 56.237 56.400 -0.450 0.000 0.816 59 E CB 0.277 29.690 29.700 -0.479 0.000 0.781 59 E HN 0.186 nan 8.360 nan 0.000 0.456 60 Q N 0.681 120.396 119.800 -0.143 0.000 2.261 60 Q HA 0.250 4.590 4.340 0.000 0.000 0.252 60 Q C -0.332 175.634 176.000 -0.056 0.000 0.915 60 Q CA -0.152 55.602 55.803 -0.082 0.000 0.915 60 Q CB 1.588 30.284 28.738 -0.069 0.000 1.204 60 Q HN 0.241 nan 8.270 nan 0.000 0.421 61 G N 2.969 111.746 108.800 -0.038 0.000 2.428 61 G HA2 0.315 4.275 3.960 0.000 0.000 0.293 61 G HA3 0.315 4.275 3.960 0.000 0.000 0.293 61 G C -0.849 174.034 174.900 -0.028 0.000 1.059 61 G CA -0.217 44.870 45.100 -0.022 0.000 1.194 61 G HN 0.672 nan 8.290 nan 0.000 0.435 62 D N 0.001 120.385 120.400 -0.026 0.000 2.540 62 D HA 0.078 4.718 4.640 0.000 0.000 0.194 62 D C 0.180 176.467 176.300 -0.021 0.000 1.291 62 D CA -0.352 53.628 54.000 -0.034 0.000 1.158 62 D CB 0.258 41.020 40.800 -0.062 0.000 1.474 62 D HN 0.164 nan 8.370 nan 0.000 0.578 63 S N 1.418 117.112 115.700 -0.010 0.000 2.613 63 S HA 0.153 4.623 4.470 0.000 0.000 0.235 63 S C 1.299 175.899 174.600 -0.000 0.000 1.073 63 S CA 0.027 58.225 58.200 -0.003 0.000 0.899 63 S CB 0.236 63.438 63.200 0.004 0.000 0.818 63 S HN 0.324 nan 8.310 nan 0.000 0.484 64 R N 0.134 120.636 120.500 0.003 0.000 2.276 64 R HA 0.342 4.682 4.340 0.000 0.000 0.196 64 R C -0.271 176.029 176.300 0.001 0.000 0.961 64 R CA 0.502 56.606 56.100 0.008 0.000 1.024 64 R CB 0.166 30.477 30.300 0.018 0.000 0.940 64 R HN 0.307 nan 8.270 nan 0.000 0.480 65 L N 1.467 122.680 121.223 -0.016 0.000 2.551 65 L HA 0.308 4.648 4.340 0.000 0.000 0.248 65 L C -0.619 176.222 176.870 -0.048 0.000 1.509 65 L CA -0.474 54.341 54.840 -0.041 0.000 0.842 65 L CB 1.130 43.136 42.059 -0.090 0.000 1.087 65 L HN -0.098 nan 8.230 nan 0.000 0.512 66 R N 1.878 122.361 120.500 -0.028 0.000 2.537 66 R HA 0.026 4.366 4.340 0.000 0.000 0.281 66 R C 0.359 176.637 176.300 -0.037 0.000 0.988 66 R CA 0.067 56.150 56.100 -0.029 0.000 1.077 66 R CB 0.036 30.324 30.300 -0.021 0.000 0.932 66 R HN 0.457 nan 8.270 nan 0.000 0.409 67 N N 1.332 120.009 118.700 -0.039 0.000 2.708 67 N HA -0.229 4.511 4.740 0.000 0.000 0.249 67 N C 0.745 176.224 175.510 -0.050 0.000 1.097 67 N CA 0.741 53.767 53.050 -0.040 0.000 0.710 67 N CB -0.808 37.661 38.487 -0.031 0.000 1.032 67 N HN 0.492 nan 8.380 nan 0.000 0.551 68 L N 1.000 122.177 121.223 -0.076 0.000 1.971 68 L HA -0.158 4.182 4.340 0.000 0.000 0.215 68 L C 2.363 179.181 176.870 -0.088 0.000 1.072 68 L CA 2.367 57.140 54.840 -0.111 0.000 0.758 68 L CB -0.436 41.501 42.059 -0.203 0.000 0.889 68 L HN 0.305 nan 8.230 nan 0.000 0.433 69 K N -1.023 119.332 120.400 -0.074 0.000 2.032 69 K HA -0.188 4.132 4.320 0.000 0.000 0.209 69 K C 1.951 178.533 176.600 -0.030 0.000 1.048 69 K CA 1.462 57.721 56.287 -0.048 0.000 0.927 69 K CB -0.275 32.202 32.500 -0.039 0.000 0.712 69 K HN 0.502 nan 8.250 nan 0.000 0.441 70 A N 0.472 123.275 122.820 -0.028 0.000 1.930 70 A HA -0.081 4.239 4.320 0.000 0.000 0.217 70 A C 2.197 179.774 177.584 -0.011 0.000 1.175 70 A CA 1.350 53.377 52.037 -0.017 0.000 0.627 70 A CB -0.413 18.577 19.000 -0.016 0.000 0.815 70 A HN 0.173 nan 8.150 nan 0.000 0.443 71 V N -0.252 119.653 119.914 -0.016 0.000 2.358 71 V HA -0.194 3.926 4.120 0.000 0.000 0.246 71 V C 3.033 179.126 176.094 -0.002 0.000 1.047 71 V CA 1.812 64.109 62.300 -0.005 0.000 1.035 71 V CB -1.110 30.708 31.823 -0.007 0.000 0.658 71 V HN 0.597 nan 8.190 nan 0.000 0.452 72 A N -0.361 122.450 122.820 -0.014 0.000 1.898 72 A HA -0.238 4.082 4.320 0.000 0.000 0.216 72 A C 2.156 179.741 177.584 0.001 0.000 1.181 72 A CA 1.946 53.978 52.037 -0.008 0.000 0.620 72 A CB -0.471 18.518 19.000 -0.017 0.000 0.819 72 A HN 0.560 nan 8.150 nan 0.000 0.442 73 E N -0.274 119.925 120.200 -0.001 0.000 2.051 73 E HA -0.075 4.275 4.350 0.000 0.000 0.192 73 E C 2.267 178.873 176.600 0.009 0.000 0.991 73 E CA 1.298 57.701 56.400 0.004 0.000 0.799 73 E CB -0.303 29.397 29.700 0.001 0.000 0.748 73 E HN 0.582 nan 8.360 nan 0.000 0.449 74 A N 1.024 123.849 122.820 0.009 0.000 1.933 74 A HA -0.194 4.126 4.320 0.000 0.000 0.218 74 A C 1.872 179.468 177.584 0.021 0.000 1.175 74 A CA 1.460 53.505 52.037 0.015 0.000 0.628 74 A CB -0.451 18.557 19.000 0.014 0.000 0.814 74 A HN 0.172 nan 8.150 nan 0.000 0.444 75 N N -0.330 118.382 118.700 0.020 0.000 2.331 75 N HA -0.091 4.649 4.740 0.000 0.000 0.180 75 N C 1.494 177.018 175.510 0.023 0.000 1.019 75 N CA 0.890 53.955 53.050 0.025 0.000 0.881 75 N CB -0.155 38.346 38.487 0.023 0.000 0.972 75 N HN 0.472 nan 8.380 nan 0.000 0.435 76 E N 1.314 121.526 120.200 0.019 0.000 2.072 76 E HA -0.075 4.275 4.350 0.000 0.000 0.191 76 E C 1.727 178.345 176.600 0.029 0.000 0.985 76 E CA 0.795 57.208 56.400 0.022 0.000 0.801 76 E CB 0.003 29.714 29.700 0.019 0.000 0.750 76 E HN 0.390 nan 8.360 nan 0.000 0.452 77 K N 0.550 120.966 120.400 0.026 0.000 2.057 77 K HA -0.141 4.179 4.320 0.000 0.000 0.207 77 K C 2.225 178.845 176.600 0.034 0.000 1.049 77 K CA 0.747 57.050 56.287 0.028 0.000 0.931 77 K CB -0.215 32.299 32.500 0.023 0.000 0.714 77 K HN -0.003 nan 8.250 nan 0.000 0.440 78 L N 1.267 122.511 121.223 0.035 0.000 2.017 78 L HA -0.112 4.228 4.340 0.000 0.000 0.208 78 L C 2.234 179.133 176.870 0.048 0.000 1.073 78 L CA 1.824 56.689 54.840 0.041 0.000 0.745 78 L CB -0.781 41.303 42.059 0.041 0.000 0.894 78 L HN 0.123 nan 8.230 nan 0.000 0.432 79 A N -0.341 122.509 122.820 0.049 0.000 1.883 79 A HA -0.165 4.155 4.320 0.000 0.000 0.217 79 A C 2.470 180.101 177.584 0.078 0.000 1.186 79 A CA 2.146 54.222 52.037 0.065 0.000 0.624 79 A CB -1.284 17.753 19.000 0.060 0.000 0.822 79 A HN 0.606 nan 8.150 nan 0.000 0.444 80 A N -0.224 122.635 122.820 0.064 0.000 1.877 80 A HA 0.129 4.449 4.320 0.000 0.000 0.216 80 A C 2.535 180.156 177.584 0.062 0.000 1.186 80 A CA 2.303 54.378 52.037 0.063 0.000 0.620 80 A CB -1.090 17.939 19.000 0.048 0.000 0.822 80 A HN 1.120 nan 8.150 nan 0.000 0.443 81 A N -0.760 122.092 122.820 0.053 0.000 1.902 81 A HA 0.016 4.336 4.320 0.000 0.000 0.217 81 A C 2.237 179.853 177.584 0.053 0.000 1.181 81 A CA 1.775 53.841 52.037 0.048 0.000 0.623 81 A CB -0.881 18.143 19.000 0.041 0.000 0.818 81 A HN 0.387 nan 8.150 nan 0.000 0.443 82 V N 0.608 120.559 119.914 0.061 0.000 2.358 82 V HA -0.219 3.901 4.120 0.000 0.000 0.246 82 V C 2.408 178.549 176.094 0.078 0.000 1.047 82 V CA 2.345 64.683 62.300 0.062 0.000 1.035 82 V CB -0.698 31.162 31.823 0.062 0.000 0.658 82 V HN 0.697 nan 8.190 nan 0.000 0.452 83 D N -0.569 119.904 120.400 0.122 0.000 2.123 83 D HA -0.207 4.433 4.640 0.000 0.000 0.196 83 D C 2.217 178.592 176.300 0.125 0.000 0.992 83 D CA 1.350 55.475 54.000 0.208 0.000 0.833 83 D CB -0.127 40.791 40.800 0.196 0.000 0.954 83 D HN 0.274 nan 8.370 nan 0.000 0.455 84 Q N 0.068 119.915 119.800 0.079 0.000 2.061 84 Q HA -0.103 4.238 4.340 0.000 0.000 0.204 84 Q C 2.444 178.457 176.000 0.021 0.000 0.984 84 Q CA 0.938 56.770 55.803 0.048 0.000 0.846 84 Q CB -0.462 28.301 28.738 0.042 0.000 0.902 84 Q HN 0.265 nan 8.270 nan 0.000 0.421 85 V N 0.219 120.145 119.914 0.020 0.000 2.332 85 V HA -0.244 3.876 4.120 0.000 0.000 0.248 85 V C 2.529 178.607 176.094 -0.025 0.000 1.055 85 V CA 1.562 63.868 62.300 0.011 0.000 1.038 85 V CB -0.607 31.233 31.823 0.029 0.000 0.651 85 V HN 0.130 nan 8.190 nan 0.000 0.450 86 V N -0.611 119.253 119.914 -0.084 0.000 2.407 86 V HA -0.307 3.813 4.120 0.000 0.000 0.248 86 V C 2.396 178.344 176.094 -0.243 0.000 1.055 86 V CA 1.949 64.120 62.300 -0.216 0.000 1.049 86 V CB -0.737 30.809 31.823 -0.462 0.000 0.662 86 V HN 0.585 nan 8.190 nan 0.000 0.455 87 Q N -0.342 119.353 119.800 -0.174 0.000 2.224 87 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 87 Q C 2.186 178.161 176.000 -0.040 0.000 0.970 87 Q CA 1.001 56.756 55.803 -0.080 0.000 0.865 87 Q CB -0.131 28.615 28.738 0.014 0.000 0.922 87 Q HN 0.576 nan 8.270 nan 0.000 0.445 88 R N -0.422 120.062 120.500 -0.025 0.000 2.313 88 R HA 0.049 4.389 4.340 0.000 0.000 0.199 88 R C 0.787 177.088 176.300 0.002 0.000 0.958 88 R CA 0.571 56.669 56.100 -0.003 0.000 1.047 88 R CB 0.245 30.550 30.300 0.010 0.000 0.955 88 R HN 0.337 nan 8.270 nan 0.000 0.481 89 G N 1.941 110.732 108.800 -0.015 0.000 2.160 89 G HA2 -0.322 3.638 3.960 0.000 0.000 0.251 89 G HA3 -0.322 3.638 3.960 0.000 0.000 0.251 89 G C -0.077 174.852 174.900 0.049 0.000 1.008 89 G CA 0.138 45.242 45.100 0.007 0.000 0.724 89 G HN 0.303 nan 8.290 nan 0.000 0.514 90 R N -1.292 119.239 120.500 0.052 0.000 2.720 90 R HA 0.655 4.995 4.340 0.000 0.000 0.272 90 R C -0.525 175.869 176.300 0.156 0.000 0.991 90 R CA -1.009 55.155 56.100 0.107 0.000 1.010 90 R CB 1.116 31.466 30.300 0.083 0.000 1.141 90 R HN 0.146 nan 8.270 nan 0.000 0.494 91 F N 4.457 124.440 119.950 0.056 0.000 2.424 91 F HA 0.304 4.831 4.527 0.000 0.000 0.356 91 F C -2.021 173.820 175.800 0.069 0.000 1.110 91 F CA -2.577 55.477 58.000 0.090 0.000 1.161 91 F CB 0.967 40.040 39.000 0.121 0.000 1.115 91 F HN 0.253 nan 8.300 nan 0.000 0.507 92 P HA 0.168 nan 4.420 nan 0.000 0.287 92 P C -1.231 176.190 177.300 0.201 0.000 1.307 92 P CA -0.323 62.824 63.100 0.079 0.000 0.777 92 P CB 1.663 33.356 31.700 -0.010 0.000 0.883 93 L N 6.211 127.621 121.223 0.313 0.000 2.295 93 L HA 0.330 4.671 4.340 0.000 0.000 0.281 93 L C -0.875 176.120 176.870 0.208 0.000 1.018 93 L CA -0.642 54.417 54.840 0.364 0.000 0.841 93 L CB 1.326 43.562 42.059 0.296 0.000 1.218 93 L HN 0.054 nan 8.230 nan 0.000 0.424 94 V N 6.280 126.322 119.914 0.213 0.000 2.427 94 V HA 0.454 4.574 4.120 0.000 0.000 0.286 94 V C 0.055 176.238 176.094 0.148 0.000 1.034 94 V CA -0.555 61.833 62.300 0.147 0.000 0.893 94 V CB 1.500 33.401 31.823 0.131 0.000 0.982 94 V HN 0.556 nan 8.190 nan 0.000 0.452 95 L N 4.553 125.831 121.223 0.093 0.000 2.325 95 L HA 0.767 5.107 4.340 0.000 0.000 0.281 95 L C 0.709 177.604 176.870 0.042 0.000 1.004 95 L CA -0.243 54.641 54.840 0.074 0.000 0.823 95 L CB 1.578 43.654 42.059 0.027 0.000 1.236 95 L HN 0.765 nan 8.230 nan 0.000 0.415 96 G N 0.915 109.736 108.800 0.035 0.000 2.613 96 G HA2 0.747 4.707 3.960 0.000 0.000 0.303 96 G HA3 0.747 4.707 3.960 0.000 0.000 0.303 96 G C -0.158 174.744 174.900 0.003 0.000 1.312 96 G CA -0.423 44.687 45.100 0.016 0.000 1.036 96 G HN 0.932 nan 8.290 nan 0.000 0.513 97 G N -0.657 108.144 108.800 0.001 0.000 2.785 97 G HA2 0.299 4.259 3.960 0.000 0.000 0.686 97 G HA3 0.299 4.259 3.960 0.000 0.000 0.686 97 G C -0.378 174.534 174.900 0.020 0.000 1.155 97 G CA 0.160 45.267 45.100 0.012 0.000 0.760 97 G HN 1.274 nan 8.290 nan 0.000 0.624 98 D N -0.564 119.860 120.400 0.041 0.000 2.371 98 D HA 0.309 4.949 4.640 0.000 0.000 0.242 98 D C 1.186 177.581 176.300 0.159 0.000 1.218 98 D CA -0.111 53.945 54.000 0.093 0.000 0.945 98 D CB 0.463 41.306 40.800 0.072 0.000 1.137 98 D HN 0.617 nan 8.370 nan 0.000 0.464 99 H N -1.246 117.913 119.070 0.149 0.000 2.543 99 H HA -0.104 4.452 4.556 0.000 0.000 0.286 99 H C 1.705 177.128 175.328 0.158 0.000 1.037 99 H CA 0.749 56.870 56.048 0.122 0.000 1.250 99 H CB 0.327 30.166 29.762 0.127 0.000 1.373 99 H HN 0.493 nan 8.280 nan 0.000 0.580 100 S N 0.570 116.443 115.700 0.287 0.000 2.442 100 S HA -0.163 4.307 4.470 0.000 0.000 0.236 100 S C 2.072 176.765 174.600 0.156 0.000 1.007 100 S CA 1.013 59.327 58.200 0.191 0.000 0.965 100 S CB -0.739 62.544 63.200 0.138 0.000 0.773 100 S HN 0.667 nan 8.310 nan 0.000 0.504 101 I N -0.404 120.260 120.570 0.157 0.000 2.756 101 I HA 0.100 4.270 4.170 0.000 0.000 0.262 101 I C 2.368 178.569 176.117 0.139 0.000 1.225 101 I CA 0.932 62.305 61.300 0.120 0.000 1.472 101 I CB -0.719 37.338 38.000 0.095 0.000 1.094 101 I HN 0.281 nan 8.210 nan 0.000 0.454 102 A N 2.187 125.135 122.820 0.214 0.000 2.024 102 A HA -0.122 4.198 4.320 0.000 0.000 0.220 102 A C 2.265 179.938 177.584 0.149 0.000 1.164 102 A CA 1.820 53.993 52.037 0.226 0.000 0.643 102 A CB -0.882 18.333 19.000 0.360 0.000 0.806 102 A HN 0.599 nan 8.150 nan 0.000 0.451 103 I N -0.478 120.165 120.570 0.123 0.000 2.163 103 I HA -0.230 3.940 4.170 0.000 0.000 0.243 103 I C 2.699 178.832 176.117 0.026 0.000 1.085 103 I CA 1.310 62.645 61.300 0.059 0.000 1.347 103 I CB -0.647 37.378 38.000 0.042 0.000 1.044 103 I HN 0.395 nan 8.210 nan 0.000 0.408 104 G N -0.037 108.786 108.800 0.038 0.000 2.394 104 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 104 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 104 G C 1.655 176.570 174.900 0.026 0.000 1.165 104 G CA 1.196 46.313 45.100 0.029 0.000 0.784 104 G HN 0.276 nan 8.290 nan 0.000 0.535 105 T N 1.492 116.060 114.554 0.023 0.000 2.708 105 T HA -0.061 4.289 4.350 0.000 0.000 0.266 105 T C 2.401 177.045 174.700 -0.093 0.000 1.037 105 T CA 0.947 63.035 62.100 -0.019 0.000 1.146 105 T CB -0.250 68.612 68.868 -0.010 0.000 0.865 105 T HN 0.122 nan 8.240 nan 0.000 0.435 106 L N 0.580 121.734 121.223 -0.115 0.000 2.141 106 L HA -0.040 4.300 4.340 0.000 0.000 0.209 106 L C 2.947 179.825 176.870 0.013 0.000 1.094 106 L CA 0.906 55.682 54.840 -0.107 0.000 0.763 106 L CB -0.563 41.469 42.059 -0.045 0.000 0.908 106 L HN 0.256 nan 8.230 nan 0.000 0.437 107 A N 0.063 122.885 122.820 0.003 0.000 1.930 107 A HA -0.094 4.226 4.320 0.000 0.000 0.217 107 A C 2.341 180.040 177.584 0.192 0.000 1.175 107 A CA 1.614 53.659 52.037 0.012 0.000 0.627 107 A CB -1.027 17.941 19.000 -0.054 0.000 0.815 107 A HN 0.424 nan 8.150 nan 0.000 0.443 108 G N -1.348 107.534 108.800 0.137 0.000 2.511 108 G HA2 0.119 4.079 3.960 0.000 0.000 0.217 108 G HA3 0.119 4.079 3.960 0.000 0.000 0.217 108 G C 1.300 176.357 174.900 0.262 0.000 1.133 108 G CA 1.127 46.334 45.100 0.180 0.000 0.792 108 G HN 0.304 nan 8.290 nan 0.000 0.539 109 V N 0.729 120.775 119.914 0.221 0.000 2.581 109 V HA 0.146 4.266 4.120 0.000 0.000 0.240 109 V C 3.144 179.488 176.094 0.416 0.000 1.054 109 V CA 1.331 63.811 62.300 0.301 0.000 1.076 109 V CB -0.256 31.620 31.823 0.090 0.000 0.748 109 V HN 0.369 nan 8.190 nan 0.000 0.474 110 A N 1.737 124.742 122.820 0.308 0.000 1.927 110 A HA -0.329 3.991 4.320 0.000 0.000 0.220 110 A C 2.135 179.872 177.584 0.254 0.000 1.185 110 A CA 2.690 54.925 52.037 0.330 0.000 0.639 110 A CB -0.621 18.572 19.000 0.320 0.000 0.820 110 A HN 0.760 nan 8.150 nan 0.000 0.451 111 K N -1.169 119.265 120.400 0.056 0.000 2.281 111 K HA -0.187 4.133 4.320 0.000 0.000 0.203 111 K C 1.340 177.747 176.600 -0.321 0.000 1.046 111 K CA 1.738 57.789 56.287 -0.394 0.000 0.938 111 K CB -0.533 31.529 32.500 -0.730 0.000 0.737 111 K HN 0.674 nan 8.250 nan 0.000 0.458 112 H N -0.971 118.067 119.070 -0.054 0.000 2.539 112 H HA 0.120 4.676 4.556 0.000 0.000 0.267 112 H C -0.357 174.679 175.328 -0.486 0.000 0.982 112 H CA 0.331 56.230 56.048 -0.248 0.000 1.146 112 H CB 0.017 29.597 29.762 -0.303 0.000 1.382 112 H HN 0.172 nan 8.280 nan 0.000 0.577 113 Y N -0.033 120.314 120.300 0.078 0.000 2.499 113 Y HA 0.156 4.706 4.550 0.000 0.000 0.347 113 Y C 1.275 177.193 175.900 0.030 0.000 0.987 113 Y CA -1.004 57.130 58.100 0.055 0.000 1.044 113 Y CB 1.614 40.112 38.460 0.063 0.000 1.245 113 Y HN -0.187 nan 8.280 nan 0.000 0.461 114 E N 1.524 121.813 120.200 0.149 0.000 2.072 114 E HA -0.031 4.319 4.350 0.000 0.000 0.190 114 E C -0.086 176.587 176.600 0.121 0.000 0.982 114 E CA 1.097 57.554 56.400 0.095 0.000 0.803 114 E CB 0.107 29.844 29.700 0.062 0.000 0.755 114 E HN 0.556 nan 8.360 nan 0.000 0.453 115 R N 0.581 121.152 120.500 0.119 0.000 2.734 115 R HA 0.258 4.598 4.340 0.000 0.000 0.268 115 R C -0.921 175.378 176.300 -0.003 0.000 1.785 115 R CA -0.417 55.715 56.100 0.054 0.000 1.461 115 R CB 0.798 31.029 30.300 -0.115 0.000 1.308 115 R HN -0.067 nan 8.270 nan 0.000 0.586 116 L N 1.629 122.910 121.223 0.096 0.000 2.360 116 L HA 0.436 4.776 4.340 0.000 0.000 0.276 116 L C 0.424 177.316 176.870 0.036 0.000 1.121 116 L CA 0.509 55.349 54.840 -0.000 0.000 0.845 116 L CB 0.993 43.062 42.059 0.016 0.000 1.143 116 L HN 0.566 nan 8.230 nan 0.000 0.452 117 G N 4.111 112.901 108.800 -0.016 0.000 2.462 117 G HA2 0.614 4.574 3.960 0.000 0.000 0.319 117 G HA3 0.614 4.574 3.960 0.000 0.000 0.319 117 G C -1.461 173.519 174.900 0.133 0.000 1.171 117 G CA -0.517 44.633 45.100 0.083 0.000 0.920 117 G HN 0.581 nan 8.290 nan 0.000 0.499 118 V N 0.882 120.916 119.914 0.201 0.000 2.733 118 V HA 0.353 4.473 4.120 0.000 0.000 0.306 118 V C -0.560 175.679 176.094 0.242 0.000 1.084 118 V CA -0.475 61.971 62.300 0.243 0.000 0.905 118 V CB 1.862 33.884 31.823 0.331 0.000 1.010 118 V HN 0.652 nan 8.190 nan 0.000 0.424 119 I N 4.124 124.805 120.570 0.185 0.000 2.328 119 I HA 0.291 4.461 4.170 0.000 0.000 0.287 119 I C -0.691 175.555 176.117 0.215 0.000 1.012 119 I CA -0.201 61.209 61.300 0.184 0.000 1.195 119 I CB 1.113 39.173 38.000 0.101 0.000 1.350 119 I HN 0.647 nan 8.210 nan 0.000 0.464 120 W N 8.158 129.510 121.300 0.086 0.000 2.295 120 W HA 0.228 4.888 4.660 0.000 0.000 0.333 120 W C -1.300 175.289 176.519 0.117 0.000 0.990 120 W CA -0.678 56.723 57.345 0.093 0.000 1.453 120 W CB 0.982 30.478 29.460 0.060 0.000 1.263 120 W HN 0.418 nan 8.180 nan 0.000 0.380 121 Y N 6.044 126.298 120.300 -0.077 0.000 2.535 121 Y HA 0.236 4.786 4.550 0.000 0.000 0.349 121 Y C -0.337 175.518 175.900 -0.076 0.000 0.992 121 Y CA 0.798 58.856 58.100 -0.071 0.000 1.248 121 Y CB 0.041 38.401 38.460 -0.168 0.000 1.124 121 Y HN 0.299 nan 8.280 nan 0.000 0.520 122 D N 2.603 123.023 120.400 0.033 0.000 2.683 122 D HA 0.299 4.939 4.640 0.000 0.000 0.246 122 D C -0.317 175.989 176.300 0.010 0.000 1.238 122 D CA -0.036 54.027 54.000 0.104 0.000 0.759 122 D CB 1.854 42.849 40.800 0.325 0.000 1.349 122 D HN 0.464 nan 8.370 nan 0.000 0.426 123 A N 1.085 123.868 122.820 -0.061 0.000 2.169 123 A HA 0.126 4.446 4.320 0.000 0.000 0.212 123 A C 0.268 177.592 177.584 -0.432 0.000 1.153 123 A CA 1.075 52.937 52.037 -0.291 0.000 0.756 123 A CB -0.319 18.419 19.000 -0.438 0.000 0.813 123 A HN 0.535 nan 8.150 nan 0.000 0.471 124 H N -3.878 115.243 119.070 0.086 0.000 2.771 124 H HA 0.546 5.102 4.556 0.000 0.000 0.367 124 H C 1.366 176.743 175.328 0.081 0.000 1.172 124 H CA -0.152 55.933 56.048 0.061 0.000 1.186 124 H CB 1.492 31.278 29.762 0.041 0.000 1.790 124 H HN 0.017 nan 8.280 nan 0.000 0.556 125 G N -0.814 108.046 108.800 0.099 0.000 2.539 125 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 125 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 125 G C -0.267 174.462 174.900 -0.285 0.000 1.141 125 G CA 0.237 45.285 45.100 -0.087 0.000 0.806 125 G HN 0.794 nan 8.290 nan 0.000 0.533 126 D N -0.850 119.445 120.400 -0.176 0.000 2.751 126 D HA -0.165 4.475 4.640 0.000 0.000 0.233 126 D C 1.356 177.377 176.300 -0.465 0.000 1.149 126 D CA 1.161 54.997 54.000 -0.273 0.000 0.682 126 D CB -1.596 39.112 40.800 -0.152 0.000 1.068 126 D HN 0.600 nan 8.370 nan 0.000 0.429 127 V N -3.089 116.526 119.914 -0.499 0.000 3.043 127 V HA 0.274 4.394 4.120 0.000 0.000 0.357 127 V C 0.759 176.433 176.094 -0.700 0.000 1.372 127 V CA -0.744 61.086 62.300 -0.783 0.000 1.214 127 V CB 0.407 31.569 31.823 -1.102 0.000 1.224 127 V HN -0.024 nan 8.190 nan 0.000 0.507 128 N N 2.487 120.954 118.700 -0.387 0.000 2.483 128 N HA 0.522 5.262 4.740 0.000 0.000 0.269 128 N C 0.411 175.812 175.510 -0.182 0.000 1.209 128 N CA 0.730 53.633 53.050 -0.245 0.000 0.969 128 N CB 1.910 40.309 38.487 -0.147 0.000 1.173 128 N HN 0.769 nan 8.380 nan 0.000 0.475 129 T N -3.564 110.934 114.554 -0.093 0.000 2.888 129 T HA 0.608 4.958 4.350 0.000 0.000 0.288 129 T C 1.101 175.800 174.700 -0.001 0.000 1.063 129 T CA -0.534 61.554 62.100 -0.020 0.000 1.010 129 T CB 1.174 70.064 68.868 0.037 0.000 1.214 129 T HN 0.322 nan 8.240 nan 0.000 0.533 130 A N 0.201 123.039 122.820 0.030 0.000 1.940 130 A HA -0.058 4.262 4.320 0.000 0.000 0.219 130 A C 2.010 179.609 177.584 0.025 0.000 1.176 130 A CA 1.882 53.939 52.037 0.032 0.000 0.631 130 A CB -1.107 17.930 19.000 0.063 0.000 0.814 130 A HN 0.889 nan 8.150 nan 0.000 0.446 131 E N -0.776 119.442 120.200 0.028 0.000 2.152 131 E HA -0.071 4.279 4.350 0.000 0.000 0.192 131 E C 2.142 178.749 176.600 0.011 0.000 0.983 131 E CA 1.639 58.053 56.400 0.023 0.000 0.818 131 E CB -0.248 29.471 29.700 0.032 0.000 0.758 131 E HN 0.814 nan 8.360 nan 0.000 0.467 132 T N -3.111 111.444 114.554 0.002 0.000 3.014 132 T HA 0.133 4.483 4.350 0.000 0.000 0.250 132 T C 1.141 175.828 174.700 -0.021 0.000 1.060 132 T CA -0.103 61.990 62.100 -0.011 0.000 1.040 132 T CB 0.137 68.992 68.868 -0.022 0.000 0.971 132 T HN -0.014 nan 8.240 nan 0.000 0.497 133 S N 3.718 119.404 115.700 -0.022 0.000 2.498 133 S HA 0.228 4.698 4.470 0.000 0.000 0.281 133 S C -1.084 173.511 174.600 -0.008 0.000 1.265 133 S CA -1.146 57.041 58.200 -0.022 0.000 1.071 133 S CB 0.820 64.010 63.200 -0.017 0.000 0.894 133 S HN 0.309 nan 8.310 nan 0.000 0.491 134 P HA 0.107 nan 4.420 nan 0.000 0.255 134 P C 0.559 177.863 177.300 0.007 0.000 1.248 134 P CA 0.193 63.293 63.100 0.001 0.000 0.807 134 P CB 0.208 31.909 31.700 0.001 0.000 1.150 135 S N -2.471 113.235 115.700 0.010 0.000 2.663 135 S HA 0.382 4.852 4.470 0.000 0.000 0.247 135 S C 1.587 176.198 174.600 0.017 0.000 1.074 135 S CA 0.683 58.894 58.200 0.018 0.000 0.955 135 S CB -0.516 62.703 63.200 0.033 0.000 0.901 135 S HN 0.198 nan 8.310 nan 0.000 0.505 136 G N 2.090 110.900 108.800 0.016 0.000 2.159 136 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 136 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 136 G C -0.398 174.516 174.900 0.024 0.000 0.977 136 G CA 0.012 45.120 45.100 0.013 0.000 0.652 136 G HN 0.523 nan 8.290 nan 0.000 0.531 137 N N 0.205 118.939 118.700 0.056 0.000 2.422 137 N HA 0.434 5.174 4.740 0.000 0.000 0.264 137 N C 1.660 177.263 175.510 0.155 0.000 1.063 137 N CA -0.398 52.715 53.050 0.106 0.000 0.959 137 N CB 0.966 39.562 38.487 0.181 0.000 1.087 137 N HN 0.203 nan 8.380 nan 0.000 0.483 138 I N 1.248 121.882 120.570 0.108 0.000 2.756 138 I HA -0.231 3.939 4.170 0.000 0.000 0.262 138 I C 1.788 177.998 176.117 0.153 0.000 1.225 138 I CA 0.842 62.196 61.300 0.089 0.000 1.472 138 I CB -0.316 37.709 38.000 0.042 0.000 1.094 138 I HN 0.665 nan 8.210 nan 0.000 0.454 139 H N -0.651 118.432 119.070 0.023 0.000 2.559 139 H HA 0.083 4.639 4.556 0.000 0.000 0.273 139 H C 1.862 177.223 175.328 0.055 0.000 1.000 139 H CA 0.660 56.750 56.048 0.070 0.000 1.195 139 H CB -0.169 29.642 29.762 0.082 0.000 1.368 139 H HN 0.229 nan 8.280 nan 0.000 0.592 140 G N 0.035 108.752 108.800 -0.138 0.000 3.233 140 G HA2 0.175 4.135 3.960 0.000 0.000 0.234 140 G HA3 0.175 4.135 3.960 0.000 0.000 0.234 140 G C 0.904 175.706 174.900 -0.162 0.000 1.137 140 G CA -0.252 44.706 45.100 -0.238 0.000 0.763 140 G HN 0.419 nan 8.290 nan 0.000 0.549 141 M N 0.405 119.944 119.600 -0.102 0.000 2.279 141 M HA 0.173 4.653 4.480 0.000 0.000 0.306 141 M C -0.989 175.233 176.300 -0.130 0.000 0.965 141 M CA -0.397 54.825 55.300 -0.130 0.000 1.038 141 M CB 0.894 33.457 32.600 -0.063 0.000 1.636 141 M HN -0.070 nan 8.290 nan 0.000 0.574 142 P HA -0.191 nan 4.420 nan 0.000 0.216 142 P C 1.537 178.743 177.300 -0.156 0.000 1.150 142 P CA 1.233 64.323 63.100 -0.017 0.000 0.843 142 P CB 0.137 31.933 31.700 0.161 0.000 0.787 143 L N 0.159 121.070 121.223 -0.519 0.000 2.027 143 L HA 0.014 4.354 4.340 0.000 0.000 0.206 143 L C 2.646 179.311 176.870 -0.343 0.000 1.074 143 L CA 1.982 56.382 54.840 -0.734 0.000 0.745 143 L CB -1.679 39.539 42.059 -1.402 0.000 0.898 143 L HN -0.084 nan 8.230 nan 0.000 0.433 144 A N -0.390 122.207 122.820 -0.371 0.000 1.883 144 A HA -0.144 4.176 4.320 0.000 0.000 0.217 144 A C 2.454 180.078 177.584 0.067 0.000 1.186 144 A CA 2.003 53.916 52.037 -0.207 0.000 0.624 144 A CB -1.243 17.482 19.000 -0.457 0.000 0.822 144 A HN 0.562 nan 8.150 nan 0.000 0.444 145 A N -0.628 122.180 122.820 -0.019 0.000 1.902 145 A HA -0.080 4.240 4.320 0.000 0.000 0.217 145 A C 2.403 179.986 177.584 -0.002 0.000 1.181 145 A CA 2.093 54.136 52.037 0.010 0.000 0.623 145 A CB -0.839 18.158 19.000 -0.006 0.000 0.818 145 A HN 0.462 nan 8.150 nan 0.000 0.443 146 S N -0.394 115.301 115.700 -0.008 0.000 2.423 146 S HA 0.016 4.486 4.470 0.000 0.000 0.231 146 S C 1.449 176.064 174.600 0.026 0.000 1.014 146 S CA 0.979 59.177 58.200 -0.004 0.000 0.965 146 S CB -0.296 62.920 63.200 0.026 0.000 0.785 146 S HN 0.500 nan 8.310 nan 0.000 0.495 147 L N 0.634 121.918 121.223 0.101 0.000 2.599 147 L HA 0.210 4.550 4.340 0.000 0.000 0.230 147 L C 1.587 178.482 176.870 0.041 0.000 1.141 147 L CA 0.360 55.316 54.840 0.192 0.000 0.877 147 L CB -0.284 42.028 42.059 0.422 0.000 1.009 147 L HN 0.484 nan 8.230 nan 0.000 0.447 148 G N -0.445 108.304 108.800 -0.086 0.000 2.141 148 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 148 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 148 G C -0.074 174.501 174.900 -0.540 0.000 0.984 148 G CA -0.545 44.355 45.100 -0.333 0.000 0.660 148 G HN 0.182 nan 8.290 nan 0.000 0.525 149 F N 0.768 120.754 119.950 0.060 0.000 2.402 149 F HA 0.671 5.198 4.527 0.000 0.000 0.355 149 F C 0.912 176.737 175.800 0.042 0.000 1.123 149 F CA 0.338 58.391 58.000 0.089 0.000 1.021 149 F CB 1.863 41.015 39.000 0.252 0.000 1.160 149 F HN 0.633 nan 8.300 nan 0.000 0.451 150 G N 1.291 110.175 108.800 0.141 0.000 2.350 150 G HA2 0.015 3.975 3.960 0.000 0.000 0.282 150 G HA3 0.015 3.975 3.960 0.000 0.000 0.282 150 G C -1.816 173.131 174.900 0.078 0.000 1.314 150 G CA -1.191 43.972 45.100 0.105 0.000 0.915 150 G HN 0.658 nan 8.290 nan 0.000 0.499 151 H N 2.592 121.665 119.070 0.005 0.000 2.886 151 H HA 0.229 4.785 4.556 0.000 0.000 0.329 151 H C -0.956 174.361 175.328 -0.019 0.000 1.044 151 H CA -0.350 55.695 56.048 -0.005 0.000 1.456 151 H CB 1.852 31.611 29.762 -0.004 0.000 1.464 151 H HN 0.198 nan 8.280 nan 0.000 0.573 152 P HA -0.161 nan 4.420 nan 0.000 0.219 152 P C 1.048 178.407 177.300 0.098 0.000 1.146 152 P CA 1.543 64.617 63.100 -0.044 0.000 0.808 152 P CB 0.035 31.652 31.700 -0.139 0.000 0.779 153 A N -0.455 122.587 122.820 0.370 0.000 2.019 153 A HA -0.093 4.227 4.320 0.000 0.000 0.219 153 A C 2.310 179.951 177.584 0.094 0.000 1.164 153 A CA 1.211 53.379 52.037 0.220 0.000 0.644 153 A CB -1.209 17.889 19.000 0.164 0.000 0.805 153 A HN 0.193 nan 8.150 nan 0.000 0.449 154 L N -1.272 120.013 121.223 0.104 0.000 2.316 154 L HA -0.015 4.325 4.340 0.000 0.000 0.207 154 L C 2.769 179.636 176.870 -0.004 0.000 1.070 154 L CA 1.299 56.160 54.840 0.035 0.000 0.820 154 L CB -0.589 41.493 42.059 0.039 0.000 0.992 154 L HN 0.518 nan 8.230 nan 0.000 0.466 155 T N -3.560 110.990 114.554 -0.007 0.000 3.023 155 T HA -0.088 4.262 4.350 0.000 0.000 0.266 155 T C 1.631 176.268 174.700 -0.105 0.000 1.093 155 T CA 0.593 62.654 62.100 -0.063 0.000 1.129 155 T CB -0.015 68.809 68.868 -0.074 0.000 0.899 155 T HN 0.128 nan 8.240 nan 0.000 0.491 156 Q N 0.441 120.198 119.800 -0.072 0.000 2.319 156 Q HA 0.340 4.680 4.340 0.000 0.000 0.202 156 Q C 0.597 176.544 176.000 -0.088 0.000 0.896 156 Q CA -0.207 55.547 55.803 -0.082 0.000 0.942 156 Q CB 0.041 28.756 28.738 -0.038 0.000 1.083 156 Q HN 0.524 nan 8.270 nan 0.000 0.510 157 I N 1.089 121.606 120.570 -0.087 0.000 2.919 157 I HA -0.109 4.061 4.170 0.000 0.000 0.303 157 I C 1.486 177.540 176.117 -0.106 0.000 1.221 157 I CA 1.680 62.940 61.300 -0.067 0.000 1.444 157 I CB -0.312 37.656 38.000 -0.055 0.000 1.331 157 I HN 0.482 nan 8.210 nan 0.000 0.572 158 G N 4.588 113.381 108.800 -0.012 0.000 2.199 158 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 158 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 158 G C 1.000 176.013 174.900 0.188 0.000 0.982 158 G CA 0.274 45.423 45.100 0.082 0.000 0.632 158 G HN 1.752 nan 8.290 nan 0.000 0.529 159 G N -1.745 107.109 108.800 0.089 0.000 2.136 159 G HA2 0.156 4.117 3.960 0.000 0.000 0.242 159 G HA3 0.156 4.117 3.960 0.000 0.000 0.242 159 G C 0.210 175.241 174.900 0.217 0.000 0.989 159 G CA 1.382 46.558 45.100 0.126 0.000 0.682 159 G HN 2.470 nan 8.290 nan 0.000 0.522 160 Y N -2.576 117.713 120.300 -0.018 0.000 2.656 160 Y HA 0.834 5.384 4.550 0.000 0.000 0.334 160 Y C -0.469 175.417 175.900 -0.024 0.000 1.179 160 Y CA -1.418 56.668 58.100 -0.023 0.000 1.050 160 Y CB 0.944 39.388 38.460 -0.026 0.000 1.308 160 Y HN 0.854 nan 8.280 nan 0.000 0.456 161 S N 1.869 117.584 115.700 0.026 0.000 2.556 161 S HA 0.674 5.144 4.470 0.000 0.000 0.280 161 S C -3.172 171.424 174.600 -0.007 0.000 1.141 161 S CA -0.875 57.276 58.200 -0.083 0.000 0.883 161 S CB 1.184 64.310 63.200 -0.123 0.000 1.103 161 S HN 0.881 nan 8.310 nan 0.000 0.453 162 P HA 0.594 nan 4.420 nan 0.000 0.280 162 P C -0.096 177.223 177.300 0.031 0.000 1.272 162 P CA -0.542 62.530 63.100 -0.047 0.000 0.819 162 P CB 0.922 32.592 31.700 -0.050 0.000 1.122 163 K N -0.082 120.317 120.400 -0.001 0.000 2.076 163 K HA 0.113 4.433 4.320 0.000 0.000 0.204 163 K C 1.064 177.759 176.600 0.158 0.000 1.051 163 K CA 1.139 57.485 56.287 0.097 0.000 0.949 163 K CB -0.295 32.216 32.500 0.019 0.000 0.726 163 K HN 0.538 nan 8.250 nan 0.000 0.443 164 I N -2.646 117.998 120.570 0.124 0.000 3.174 164 I HA 0.489 4.659 4.170 0.000 0.000 0.313 164 I C -1.237 174.954 176.117 0.123 0.000 1.155 164 I CA -1.067 60.327 61.300 0.157 0.000 0.977 164 I CB 1.800 39.905 38.000 0.175 0.000 1.248 164 I HN -0.264 nan 8.210 nan 0.000 0.453 165 K N 2.759 123.225 120.400 0.109 0.000 2.123 165 K HA 0.489 4.809 4.320 0.000 0.000 0.259 165 K C -2.118 174.473 176.600 -0.014 0.000 0.960 165 K CA -2.158 54.123 56.287 -0.010 0.000 0.872 165 K CB 1.525 33.912 32.500 -0.188 0.000 1.079 165 K HN 0.293 nan 8.250 nan 0.000 0.440 166 P HA -0.205 nan 4.420 nan 0.000 0.216 166 P C 0.844 178.155 177.300 0.018 0.000 1.150 166 P CA 1.287 64.397 63.100 0.017 0.000 0.837 166 P CB 0.297 31.981 31.700 -0.027 0.000 0.786 167 E N -0.734 119.424 120.200 -0.071 0.000 2.478 167 E HA -0.183 4.167 4.350 0.000 0.000 0.198 167 E C 0.614 177.319 176.600 0.175 0.000 1.046 167 E CA 1.098 57.502 56.400 0.008 0.000 0.870 167 E CB -1.080 28.552 29.700 -0.113 0.000 0.818 167 E HN 0.520 nan 8.360 nan 0.000 0.527 168 H N -0.085 119.083 119.070 0.163 0.000 2.542 168 H HA 0.315 4.871 4.556 0.000 0.000 0.283 168 H C -0.299 175.152 175.328 0.205 0.000 1.059 168 H CA -0.600 55.546 56.048 0.164 0.000 1.162 168 H CB 1.141 30.962 29.762 0.098 0.000 1.539 168 H HN -0.093 nan 8.280 nan 0.000 0.543 169 V N 1.717 121.812 119.914 0.302 0.000 2.581 169 V HA 0.296 4.416 4.120 0.000 0.000 0.303 169 V C -0.219 175.996 176.094 0.202 0.000 1.041 169 V CA -0.815 61.624 62.300 0.233 0.000 0.907 169 V CB 2.503 34.415 31.823 0.149 0.000 0.994 169 V HN -0.061 nan 8.190 nan 0.000 0.442 170 V N 5.469 125.502 119.914 0.199 0.000 2.524 170 V HA 0.425 4.545 4.120 0.000 0.000 0.297 170 V C -0.459 175.752 176.094 0.194 0.000 1.035 170 V CA -0.390 62.002 62.300 0.154 0.000 0.867 170 V CB 1.687 33.620 31.823 0.182 0.000 1.004 170 V HN 0.646 nan 8.190 nan 0.000 0.426 171 L N 5.858 127.168 121.223 0.146 0.000 2.326 171 L HA 0.605 4.945 4.340 0.000 0.000 0.278 171 L C -0.553 176.416 176.870 0.164 0.000 1.092 171 L CA -0.113 54.831 54.840 0.173 0.000 0.810 171 L CB 1.293 43.404 42.059 0.088 0.000 1.153 171 L HN 0.490 nan 8.230 nan 0.000 0.439 172 I N 2.222 122.858 120.570 0.110 0.000 2.534 172 I HA 0.399 4.569 4.170 0.000 0.000 0.288 172 I C 0.650 176.637 176.117 -0.217 0.000 1.077 172 I CA -0.317 60.972 61.300 -0.018 0.000 1.051 172 I CB 1.919 39.873 38.000 -0.077 0.000 1.234 172 I HN 0.785 nan 8.210 nan 0.000 0.425 173 G N 4.126 112.825 108.800 -0.170 0.000 2.157 173 G HA2 -0.193 3.767 3.960 0.000 0.000 0.239 173 G HA3 -0.193 3.767 3.960 0.000 0.000 0.239 173 G C 0.096 174.923 174.900 -0.122 0.000 0.982 173 G CA -0.278 44.696 45.100 -0.210 0.000 0.650 173 G HN 0.437 nan 8.290 nan 0.000 0.527 174 V N 1.272 121.149 119.914 -0.062 0.000 2.673 174 V HA 0.424 4.544 4.120 0.000 0.000 0.303 174 V C 1.434 177.492 176.094 -0.060 0.000 1.046 174 V CA 1.346 63.614 62.300 -0.053 0.000 1.126 174 V CB 1.056 32.871 31.823 -0.013 0.000 0.934 174 V HN 0.717 nan 8.190 nan 0.000 0.487 175 R N 1.503 121.947 120.500 -0.094 0.000 2.478 175 R HA 0.307 4.647 4.340 0.000 0.000 0.377 175 R C -0.045 176.210 176.300 -0.076 0.000 0.853 175 R CA -0.151 55.906 56.100 -0.071 0.000 1.113 175 R CB 0.395 30.654 30.300 -0.068 0.000 1.725 175 R HN 0.495 nan 8.270 nan 0.000 0.524 176 S N 1.457 117.104 115.700 -0.089 0.000 2.423 176 S HA 0.482 4.952 4.470 0.000 0.000 0.213 176 S C -1.290 173.333 174.600 0.038 0.000 1.131 176 S CA -0.548 57.636 58.200 -0.026 0.000 1.155 176 S CB 0.480 63.657 63.200 -0.039 0.000 1.202 176 S HN 0.285 nan 8.310 nan 0.000 0.441 177 L N 3.309 124.543 121.223 0.018 0.000 2.365 177 L HA 0.607 4.947 4.340 0.000 0.000 0.273 177 L C -0.318 176.554 176.870 0.004 0.000 1.000 177 L CA -1.015 53.831 54.840 0.011 0.000 0.819 177 L CB 1.787 43.838 42.059 -0.013 0.000 1.284 177 L HN 0.486 nan 8.230 nan 0.000 0.418 178 D N 1.714 122.111 120.400 -0.005 0.000 2.344 178 D HA 0.025 4.665 4.640 0.000 0.000 0.244 178 D C 0.809 177.099 176.300 -0.016 0.000 1.134 178 D CA -0.288 53.706 54.000 -0.010 0.000 0.930 178 D CB 1.497 42.285 40.800 -0.020 0.000 1.175 178 D HN 0.485 nan 8.370 nan 0.000 0.437 179 E N 1.259 121.451 120.200 -0.012 0.000 2.118 179 E HA -0.137 4.213 4.350 0.000 0.000 0.195 179 E C 1.937 178.530 176.600 -0.011 0.000 0.992 179 E CA 0.897 57.289 56.400 -0.013 0.000 0.804 179 E CB -0.332 29.361 29.700 -0.011 0.000 0.741 179 E HN 0.694 nan 8.360 nan 0.000 0.458 180 G N 1.005 109.799 108.800 -0.011 0.000 2.408 180 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 180 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 180 G C 1.468 176.373 174.900 0.008 0.000 1.150 180 G CA 0.538 45.637 45.100 -0.002 0.000 0.776 180 G HN 0.285 nan 8.290 nan 0.000 0.542 181 E N 0.370 120.554 120.200 -0.027 0.000 2.106 181 E HA -0.065 4.285 4.350 0.000 0.000 0.192 181 E C 2.504 179.110 176.600 0.010 0.000 0.984 181 E CA 0.728 57.099 56.400 -0.049 0.000 0.806 181 E CB -0.041 29.601 29.700 -0.097 0.000 0.750 181 E HN 0.373 nan 8.360 nan 0.000 0.458 182 K N 1.023 121.420 120.400 -0.004 0.000 2.057 182 K HA -0.177 4.143 4.320 0.000 0.000 0.207 182 K C 2.193 178.791 176.600 -0.003 0.000 1.049 182 K CA 1.069 57.350 56.287 -0.009 0.000 0.931 182 K CB -0.092 32.396 32.500 -0.021 0.000 0.714 182 K HN -0.043 nan 8.250 nan 0.000 0.440 183 K N 0.607 121.010 120.400 0.004 0.000 2.026 183 K HA -0.169 4.151 4.320 0.000 0.000 0.208 183 K C 2.059 178.651 176.600 -0.013 0.000 1.048 183 K CA 1.202 57.481 56.287 -0.013 0.000 0.929 183 K CB -0.191 32.303 32.500 -0.010 0.000 0.713 183 K HN 0.008 nan 8.250 nan 0.000 0.439 184 F N 1.756 121.619 119.950 -0.144 0.000 2.069 184 F HA -0.199 4.328 4.527 0.000 0.000 0.298 184 F C 1.855 177.538 175.800 -0.196 0.000 1.113 184 F CA 1.631 59.510 58.000 -0.202 0.000 1.214 184 F CB -0.223 38.647 39.000 -0.217 0.000 0.978 184 F HN -0.015 nan 8.300 nan 0.000 0.474 185 I N -0.172 120.505 120.570 0.177 0.000 2.163 185 I HA -0.318 3.852 4.170 0.000 0.000 0.243 185 I C 2.606 178.684 176.117 -0.064 0.000 1.085 185 I CA 1.606 62.942 61.300 0.060 0.000 1.347 185 I CB -0.459 37.558 38.000 0.028 0.000 1.044 185 I HN 0.077 nan 8.210 nan 0.000 0.408 186 R N 1.067 121.526 120.500 -0.068 0.000 2.070 186 R HA -0.188 4.152 4.340 0.000 0.000 0.233 186 R C 2.171 178.397 176.300 -0.124 0.000 1.137 186 R CA 1.748 57.795 56.100 -0.088 0.000 0.945 186 R CB -0.136 30.122 30.300 -0.071 0.000 0.845 186 R HN 0.362 nan 8.270 nan 0.000 0.430 187 E N -0.303 119.796 120.200 -0.169 0.000 2.106 187 E HA -0.129 4.221 4.350 0.000 0.000 0.192 187 E C 1.477 177.916 176.600 -0.268 0.000 0.984 187 E CA 0.878 57.152 56.400 -0.211 0.000 0.806 187 E CB 0.175 29.731 29.700 -0.241 0.000 0.750 187 E HN 0.163 nan 8.360 nan 0.000 0.458 188 K N -0.310 119.861 120.400 -0.382 0.000 2.459 188 K HA 0.055 4.375 4.320 0.000 0.000 0.193 188 K C 1.007 177.489 176.600 -0.197 0.000 1.030 188 K CA 0.723 56.783 56.287 -0.378 0.000 1.026 188 K CB 0.339 32.476 32.500 -0.605 0.000 0.809 188 K HN 0.246 nan 8.250 nan 0.000 0.504 189 G N 2.447 111.157 108.800 -0.152 0.000 2.272 189 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 189 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 189 G C -0.018 174.843 174.900 -0.064 0.000 1.067 189 G CA -0.075 44.970 45.100 -0.092 0.000 0.902 189 G HN 0.300 nan 8.290 nan 0.000 0.500 190 I N 0.075 120.604 120.570 -0.069 0.000 2.441 190 I HA 0.194 4.364 4.170 0.000 0.000 0.287 190 I C 1.035 177.101 176.117 -0.084 0.000 1.049 190 I CA -0.385 60.892 61.300 -0.039 0.000 1.381 190 I CB 1.090 39.085 38.000 -0.008 0.000 1.409 190 I HN 0.124 nan 8.210 nan 0.000 0.523 191 K N 7.410 127.742 120.400 -0.113 0.000 2.412 191 K HA 0.418 4.738 4.320 0.000 0.000 0.281 191 K C -0.882 175.587 176.600 -0.218 0.000 1.027 191 K CA -0.055 56.078 56.287 -0.256 0.000 0.989 191 K CB 0.707 32.936 32.500 -0.452 0.000 0.935 191 K HN 0.583 nan 8.250 nan 0.000 0.475 192 I N 4.225 124.599 120.570 -0.325 0.000 2.656 192 I HA 0.253 4.423 4.170 0.000 0.000 0.292 192 I C -1.862 174.029 176.117 -0.378 0.000 1.144 192 I CA -0.923 60.240 61.300 -0.229 0.000 1.038 192 I CB 1.289 39.217 38.000 -0.121 0.000 1.244 192 I HN 0.649 nan 8.210 nan 0.000 0.420 193 Y N 5.809 126.082 120.300 -0.044 0.000 2.464 193 Y HA 0.333 4.883 4.550 0.000 0.000 0.326 193 Y C 0.824 176.698 175.900 -0.042 0.000 0.969 193 Y CA -0.551 57.525 58.100 -0.041 0.000 1.270 193 Y CB 1.560 39.989 38.460 -0.051 0.000 1.103 193 Y HN 0.582 nan 8.280 nan 0.000 0.491 194 T N -1.253 113.352 114.554 0.085 0.000 2.770 194 T HA 0.103 4.453 4.350 0.000 0.000 0.281 194 T C 1.463 176.199 174.700 0.059 0.000 0.981 194 T CA -0.791 61.338 62.100 0.048 0.000 0.955 194 T CB 0.690 69.581 68.868 0.039 0.000 1.060 194 T HN 0.483 nan 8.240 nan 0.000 0.531 195 M N 0.048 119.664 119.600 0.027 0.000 2.346 195 M HA -0.062 4.418 4.480 0.000 0.000 0.263 195 M C 2.002 178.325 176.300 0.039 0.000 1.064 195 M CA 1.571 56.878 55.300 0.012 0.000 1.083 195 M CB -1.906 30.692 32.600 -0.004 0.000 1.399 195 M HN 0.966 nan 8.290 nan 0.000 0.435 196 H N 0.604 119.672 119.070 -0.003 0.000 2.321 196 H HA -0.135 4.421 4.556 0.000 0.000 0.300 196 H C 1.731 177.070 175.328 0.019 0.000 1.087 196 H CA 2.287 58.337 56.048 0.003 0.000 1.319 196 H CB 0.203 29.963 29.762 -0.004 0.000 1.379 196 H HN 0.269 nan 8.280 nan 0.000 0.501 197 E N -0.281 119.941 120.200 0.036 0.000 2.106 197 E HA -0.080 4.270 4.350 0.000 0.000 0.192 197 E C 2.474 179.069 176.600 -0.008 0.000 0.984 197 E CA 1.044 57.465 56.400 0.035 0.000 0.806 197 E CB -0.148 29.702 29.700 0.250 0.000 0.750 197 E HN 0.311 nan 8.360 nan 0.000 0.458 198 V N 1.576 121.485 119.914 -0.007 0.000 2.295 198 V HA -0.271 3.849 4.120 0.000 0.000 0.246 198 V C 1.602 177.654 176.094 -0.069 0.000 1.049 198 V CA 2.051 64.321 62.300 -0.049 0.000 1.024 198 V CB -0.454 31.337 31.823 -0.054 0.000 0.648 198 V HN 0.244 nan 8.190 nan 0.000 0.447 199 D N -0.454 119.895 120.400 -0.085 0.000 2.117 199 D HA -0.159 4.481 4.640 0.000 0.000 0.197 199 D C 2.336 178.563 176.300 -0.121 0.000 0.987 199 D CA 1.358 55.302 54.000 -0.092 0.000 0.829 199 D CB -0.199 40.546 40.800 -0.092 0.000 0.961 199 D HN 0.315 nan 8.370 nan 0.000 0.460 200 R N 0.036 120.416 120.500 -0.200 0.000 2.073 200 R HA 0.025 4.365 4.340 0.000 0.000 0.229 200 R C 2.236 178.479 176.300 -0.095 0.000 1.120 200 R CA 0.753 56.740 56.100 -0.188 0.000 0.967 200 R CB 0.033 30.136 30.300 -0.328 0.000 0.862 200 R HN 0.165 nan 8.270 nan 0.000 0.436 201 L N -1.054 120.126 121.223 -0.072 0.000 2.408 201 L HA 0.332 4.672 4.340 0.000 0.000 0.215 201 L C 0.742 177.584 176.870 -0.048 0.000 1.081 201 L CA 0.214 55.030 54.840 -0.039 0.000 0.840 201 L CB 0.277 42.329 42.059 -0.011 0.000 1.002 201 L HN 0.413 nan 8.230 nan 0.000 0.468 202 G N 0.144 108.909 108.800 -0.059 0.000 2.719 202 G HA2 -0.267 3.693 3.960 0.000 0.000 0.686 202 G HA3 -0.267 3.693 3.960 0.000 0.000 0.686 202 G C -0.026 174.831 174.900 -0.072 0.000 1.201 202 G CA -0.078 44.990 45.100 -0.054 0.000 0.768 202 G HN -0.009 nan 8.290 nan 0.000 0.629 203 M N 1.177 120.740 119.600 -0.063 0.000 2.202 203 M HA -0.024 4.456 4.480 0.000 0.000 0.262 203 M C 2.587 178.840 176.300 -0.078 0.000 1.063 203 M CA 3.287 58.543 55.300 -0.074 0.000 1.097 203 M CB -0.886 31.693 32.600 -0.036 0.000 1.382 203 M HN 0.792 nan 8.290 nan 0.000 0.413 204 T N -0.098 114.423 114.554 -0.055 0.000 2.652 204 T HA -0.206 4.144 4.350 0.000 0.000 0.267 204 T C 1.899 176.560 174.700 -0.064 0.000 1.039 204 T CA 1.904 63.976 62.100 -0.047 0.000 1.153 204 T CB -0.348 68.502 68.868 -0.030 0.000 0.863 204 T HN 0.470 nan 8.240 nan 0.000 0.428 205 R N 0.472 120.930 120.500 -0.070 0.000 2.081 205 R HA -0.064 4.276 4.340 0.000 0.000 0.235 205 R C 2.390 178.599 176.300 -0.153 0.000 1.131 205 R CA 1.066 57.122 56.100 -0.074 0.000 0.960 205 R CB -0.539 29.732 30.300 -0.047 0.000 0.856 205 R HN 0.219 nan 8.270 nan 0.000 0.436 206 V N 1.148 120.910 119.914 -0.254 0.000 2.287 206 V HA -0.320 3.800 4.120 0.000 0.000 0.248 206 V C 2.455 178.285 176.094 -0.441 0.000 1.053 206 V CA 1.754 63.710 62.300 -0.574 0.000 1.027 206 V CB -0.337 31.157 31.823 -0.547 0.000 0.646 206 V HN 0.380 nan 8.190 nan 0.000 0.447 207 M N -0.816 118.652 119.600 -0.219 0.000 2.156 207 M HA -0.105 4.375 4.480 0.000 0.000 0.264 207 M C 2.131 178.393 176.300 -0.064 0.000 1.067 207 M CA 1.435 56.666 55.300 -0.114 0.000 1.131 207 M CB -1.257 31.308 32.600 -0.059 0.000 1.368 207 M HN 0.442 nan 8.290 nan 0.000 0.416 208 E N 0.226 120.392 120.200 -0.056 0.000 2.051 208 E HA -0.202 4.148 4.350 0.000 0.000 0.192 208 E C 1.976 178.586 176.600 0.017 0.000 0.991 208 E CA 1.253 57.645 56.400 -0.012 0.000 0.799 208 E CB -0.107 29.588 29.700 -0.009 0.000 0.748 208 E HN 0.589 nan 8.360 nan 0.000 0.449 209 E N 0.054 120.256 120.200 0.003 0.000 2.072 209 E HA -0.135 4.215 4.350 0.000 0.000 0.191 209 E C 2.174 178.856 176.600 0.135 0.000 0.985 209 E CA 1.345 57.793 56.400 0.080 0.000 0.801 209 E CB -0.044 29.725 29.700 0.114 0.000 0.750 209 E HN 0.168 nan 8.360 nan 0.000 0.452 210 T N 1.461 116.054 114.554 0.064 0.000 2.708 210 T HA -0.128 4.222 4.350 0.000 0.000 0.266 210 T C 2.005 176.806 174.700 0.168 0.000 1.037 210 T CA 0.953 63.134 62.100 0.134 0.000 1.146 210 T CB -0.195 68.702 68.868 0.048 0.000 0.865 210 T HN 0.098 nan 8.240 nan 0.000 0.435 211 I N 1.299 121.927 120.570 0.097 0.000 2.179 211 I HA -0.189 3.981 4.170 0.000 0.000 0.242 211 I C 2.905 179.084 176.117 0.102 0.000 1.088 211 I CA 1.194 62.546 61.300 0.085 0.000 1.357 211 I CB -0.468 37.559 38.000 0.046 0.000 1.051 211 I HN 0.193 nan 8.210 nan 0.000 0.409 212 A N -0.020 122.866 122.820 0.110 0.000 1.933 212 A HA -0.274 4.046 4.320 0.000 0.000 0.218 212 A C 2.294 179.964 177.584 0.143 0.000 1.175 212 A CA 1.473 53.574 52.037 0.106 0.000 0.628 212 A CB -1.000 18.060 19.000 0.100 0.000 0.814 212 A HN 0.525 nan 8.150 nan 0.000 0.444 213 Y N 0.473 120.813 120.300 0.066 0.000 2.145 213 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 213 Y C 1.966 177.909 175.900 0.071 0.000 1.145 213 Y CA 2.014 60.161 58.100 0.079 0.000 1.148 213 Y CB -0.210 38.316 38.460 0.109 0.000 0.981 213 Y HN 0.213 nan 8.280 nan 0.000 0.507 214 L N 0.099 121.433 121.223 0.185 0.000 2.044 214 L HA -0.165 4.175 4.340 0.000 0.000 0.205 214 L C 2.552 179.408 176.870 -0.022 0.000 1.075 214 L CA 1.551 56.428 54.840 0.061 0.000 0.747 214 L CB -0.619 41.525 42.059 0.143 0.000 0.903 214 L HN 0.095 nan 8.230 nan 0.000 0.435 215 K N 0.616 121.025 120.400 0.016 0.000 2.211 215 K HA -0.262 4.058 4.320 0.000 0.000 0.204 215 K C 1.937 178.522 176.600 -0.024 0.000 1.047 215 K CA 1.597 57.885 56.287 0.002 0.000 0.935 215 K CB 0.046 32.560 32.500 0.024 0.000 0.728 215 K HN 0.289 nan 8.250 nan 0.000 0.452 216 E N 0.440 120.614 120.200 -0.044 0.000 2.427 216 E HA -0.121 4.229 4.350 0.000 0.000 0.196 216 E C 0.958 177.499 176.600 -0.098 0.000 1.028 216 E CA 0.483 56.846 56.400 -0.061 0.000 0.864 216 E CB 0.280 29.943 29.700 -0.061 0.000 0.813 216 E HN 0.348 nan 8.360 nan 0.000 0.514 217 R N -0.384 120.027 120.500 -0.148 0.000 2.527 217 R HA 0.142 4.482 4.340 0.000 0.000 0.402 217 R C -0.327 175.792 176.300 -0.301 0.000 0.933 217 R CA 0.064 56.057 56.100 -0.177 0.000 1.171 217 R CB 0.365 30.563 30.300 -0.171 0.000 1.612 217 R HN 0.009 nan 8.270 nan 0.000 0.546 218 T N -1.696 112.724 114.554 -0.224 0.000 2.883 218 T HA 0.311 4.661 4.350 0.000 0.000 0.296 218 T C -0.387 174.265 174.700 -0.080 0.000 1.117 218 T CA -0.504 61.455 62.100 -0.235 0.000 1.006 218 T CB 2.121 70.855 68.868 -0.222 0.000 1.191 218 T HN 0.112 nan 8.240 nan 0.000 0.508 219 D N -1.181 119.212 120.400 -0.011 0.000 2.479 219 D HA 0.399 5.039 4.640 0.000 0.000 0.218 219 D C 0.613 177.018 176.300 0.176 0.000 1.177 219 D CA -0.276 53.782 54.000 0.095 0.000 0.830 219 D CB 0.226 41.108 40.800 0.138 0.000 1.014 219 D HN 1.071 nan 8.370 nan 0.000 0.503 220 G N -0.832 107.959 108.800 -0.014 0.000 2.556 220 G HA2 0.461 4.421 3.960 0.000 0.000 0.294 220 G HA3 0.461 4.421 3.960 0.000 0.000 0.294 220 G C -2.044 172.712 174.900 -0.240 0.000 1.516 220 G CA -0.655 44.303 45.100 -0.237 0.000 0.824 220 G HN 0.056 nan 8.290 nan 0.000 0.535 221 V N 1.109 120.913 119.914 -0.183 0.000 2.623 221 V HA 0.495 4.615 4.120 0.000 0.000 0.304 221 V C -0.798 175.270 176.094 -0.044 0.000 1.054 221 V CA -0.837 61.419 62.300 -0.075 0.000 0.882 221 V CB 1.717 33.535 31.823 -0.008 0.000 1.002 221 V HN 1.047 nan 8.190 nan 0.000 0.424 222 H N 4.509 123.523 119.070 -0.094 0.000 2.489 222 H HA 0.685 5.241 4.556 0.000 0.000 0.322 222 H C -0.888 174.426 175.328 -0.024 0.000 1.091 222 H CA -0.542 55.462 56.048 -0.075 0.000 1.291 222 H CB 1.582 31.315 29.762 -0.048 0.000 1.436 222 H HN 0.587 nan 8.280 nan 0.000 0.480 223 L N 4.429 125.298 121.223 -0.590 0.000 2.272 223 L HA 0.395 4.735 4.340 0.000 0.000 0.289 223 L C -0.597 175.783 176.870 -0.818 0.000 1.032 223 L CA 0.133 54.670 54.840 -0.506 0.000 0.810 223 L CB 1.311 43.163 42.059 -0.345 0.000 1.205 223 L HN 0.603 nan 8.230 nan 0.000 0.422 224 S N 6.128 121.473 115.700 -0.591 0.000 2.577 224 S HA 0.462 4.932 4.470 0.000 0.000 0.294 224 S C -0.745 173.493 174.600 -0.603 0.000 1.161 224 S CA -0.570 57.287 58.200 -0.571 0.000 1.143 224 S CB -0.039 62.835 63.200 -0.543 0.000 0.991 224 S HN 0.683 nan 8.310 nan 0.000 0.475 225 L N 4.702 125.497 121.223 -0.714 0.000 2.262 225 L HA 0.511 4.851 4.340 0.000 0.000 0.288 225 L C -0.557 175.977 176.870 -0.560 0.000 1.035 225 L CA -0.469 53.974 54.840 -0.662 0.000 0.820 225 L CB 0.796 42.244 42.059 -1.017 0.000 1.204 225 L HN 0.467 nan 8.230 nan 0.000 0.424 226 D N 4.592 124.770 120.400 -0.370 0.000 2.280 226 D HA 0.081 4.721 4.640 0.000 0.000 0.243 226 D C 1.075 177.333 176.300 -0.070 0.000 1.129 226 D CA -0.415 53.408 54.000 -0.294 0.000 0.848 226 D CB 1.397 42.115 40.800 -0.137 0.000 1.107 226 D HN 0.428 nan 8.370 nan 0.000 0.471 227 L N 3.383 124.579 121.223 -0.045 0.000 2.261 227 L HA -0.164 4.176 4.340 0.000 0.000 0.216 227 L C 1.475 178.387 176.870 0.071 0.000 1.114 227 L CA 1.369 56.232 54.840 0.039 0.000 0.777 227 L CB -1.040 41.050 42.059 0.051 0.000 0.910 227 L HN 0.589 nan 8.230 nan 0.000 0.440 228 D N -1.434 119.012 120.400 0.076 0.000 2.378 228 D HA -0.088 4.552 4.640 0.000 0.000 0.227 228 D C 1.970 178.306 176.300 0.059 0.000 1.012 228 D CA 0.843 54.900 54.000 0.095 0.000 0.905 228 D CB -0.412 40.488 40.800 0.166 0.000 0.895 228 D HN 0.188 nan 8.370 nan 0.000 0.532 229 G N -0.009 108.831 108.800 0.067 0.000 2.408 229 G HA2 -0.047 3.913 3.960 0.000 0.000 0.217 229 G HA3 -0.047 3.913 3.960 0.000 0.000 0.217 229 G C 0.607 175.516 174.900 0.015 0.000 1.150 229 G CA 0.217 45.322 45.100 0.008 0.000 0.776 229 G HN 0.238 nan 8.290 nan 0.000 0.542 230 L N 0.503 121.783 121.223 0.095 0.000 2.453 230 L HA 0.296 4.636 4.340 0.000 0.000 0.261 230 L C 0.316 177.221 176.870 0.060 0.000 1.179 230 L CA -0.433 54.464 54.840 0.096 0.000 0.813 230 L CB 0.929 43.070 42.059 0.136 0.000 1.110 230 L HN 0.067 nan 8.230 nan 0.000 0.466 231 D N 1.640 122.073 120.400 0.055 0.000 2.443 231 D HA 0.039 4.679 4.640 0.000 0.000 0.239 231 D C -1.724 174.604 176.300 0.047 0.000 1.136 231 D CA -0.811 53.213 54.000 0.040 0.000 0.879 231 D CB 1.026 41.850 40.800 0.039 0.000 1.195 231 D HN 0.284 nan 8.370 nan 0.000 0.443 232 P HA -0.146 nan 4.420 nan 0.000 0.221 232 P C 0.937 178.257 177.300 0.033 0.000 1.145 232 P CA 1.053 64.176 63.100 0.039 0.000 0.795 232 P CB 0.053 31.774 31.700 0.035 0.000 0.775 233 S N -1.854 113.864 115.700 0.030 0.000 2.428 233 S HA -0.099 4.371 4.470 0.000 0.000 0.230 233 S C 1.594 176.206 174.600 0.020 0.000 1.014 233 S CA 1.056 59.269 58.200 0.022 0.000 0.957 233 S CB -0.775 62.437 63.200 0.020 0.000 0.784 233 S HN 0.097 nan 8.310 nan 0.000 0.499 234 D N 1.883 122.306 120.400 0.039 0.000 2.262 234 D HA 0.277 4.917 4.640 0.000 0.000 0.212 234 D C 0.664 176.994 176.300 0.050 0.000 0.964 234 D CA 1.013 55.040 54.000 0.045 0.000 0.875 234 D CB 0.197 41.063 40.800 0.111 0.000 0.996 234 D HN 0.526 nan 8.370 nan 0.000 0.497 235 A N 1.762 124.618 122.820 0.060 0.000 3.030 235 A HA 0.335 4.655 4.320 0.000 0.000 0.335 235 A C -1.887 175.727 177.584 0.049 0.000 1.089 235 A CA -0.967 51.106 52.037 0.061 0.000 0.807 235 A CB 1.058 20.106 19.000 0.080 0.000 1.099 235 A HN -0.119 nan 8.150 nan 0.000 0.474 236 P HA -0.051 nan 4.420 nan 0.000 0.222 236 P C 1.047 178.369 177.300 0.036 0.000 1.153 236 P CA 1.155 64.275 63.100 0.034 0.000 0.798 236 P CB 0.155 31.869 31.700 0.024 0.000 0.796 237 G N 1.350 110.171 108.800 0.035 0.000 3.213 237 G HA2 0.392 4.352 3.960 0.000 0.000 0.263 237 G HA3 0.392 4.352 3.960 0.000 0.000 0.263 237 G C 0.052 174.976 174.900 0.040 0.000 0.829 237 G CA -0.114 45.006 45.100 0.034 0.000 1.983 237 G HN 0.257 nan 8.290 nan 0.000 0.616 238 V N -1.653 118.290 119.914 0.048 0.000 2.925 238 V HA 0.853 4.973 4.120 0.000 0.000 0.311 238 V C 0.988 177.121 176.094 0.067 0.000 1.104 238 V CA -0.183 62.154 62.300 0.061 0.000 0.954 238 V CB 1.555 33.426 31.823 0.079 0.000 1.022 238 V HN 0.230 nan 8.190 nan 0.000 0.427 239 G N 1.728 110.572 108.800 0.074 0.000 2.421 239 G HA2 0.103 4.063 3.960 0.000 0.000 0.217 239 G HA3 0.103 4.063 3.960 0.000 0.000 0.217 239 G C 0.704 175.659 174.900 0.093 0.000 1.143 239 G CA 1.122 46.263 45.100 0.068 0.000 0.784 239 G HN 1.354 nan 8.290 nan 0.000 0.541 240 T N 0.193 114.827 114.554 0.133 0.000 3.390 240 T HA 0.522 4.872 4.350 0.000 0.000 0.351 240 T C -2.857 171.970 174.700 0.212 0.000 1.759 240 T CA -1.823 60.371 62.100 0.156 0.000 1.561 240 T CB 2.040 70.967 68.868 0.097 0.000 1.011 240 T HN 0.031 nan 8.240 nan 0.000 0.689 241 P HA 0.417 nan 4.420 nan 0.000 0.275 241 P C -0.741 176.614 177.300 0.092 0.000 1.227 241 P CA -0.382 62.783 63.100 0.107 0.000 0.781 241 P CB 1.516 33.259 31.700 0.072 0.000 0.906 242 V N 4.513 124.457 119.914 0.050 0.000 2.569 242 V HA 0.265 4.385 4.120 0.000 0.000 0.301 242 V C 0.796 176.890 176.094 0.001 0.000 1.044 242 V CA -0.964 61.344 62.300 0.014 0.000 0.874 242 V CB 1.552 33.341 31.823 -0.058 0.000 1.002 242 V HN 0.528 nan 8.190 nan 0.000 0.424 243 I N 1.481 122.056 120.570 0.008 0.000 3.060 243 I HA 0.635 4.805 4.170 0.000 0.000 0.285 243 I C 1.108 177.224 176.117 -0.002 0.000 1.190 243 I CA 0.728 62.032 61.300 0.007 0.000 1.363 243 I CB 0.348 38.355 38.000 0.012 0.000 1.396 243 I HN 0.966 nan 8.210 nan 0.000 0.607 244 G N 2.644 111.445 108.800 0.002 0.000 2.256 244 G HA2 -0.085 3.875 3.960 0.000 0.000 0.272 244 G HA3 -0.085 3.875 3.960 0.000 0.000 0.272 244 G C 0.184 175.078 174.900 -0.010 0.000 1.076 244 G CA 0.024 45.124 45.100 -0.001 0.000 0.882 244 G HN 1.382 nan 8.290 nan 0.000 0.497 245 G N -1.298 107.498 108.800 -0.006 0.000 2.532 245 G HA2 0.693 4.653 3.960 0.000 0.000 0.291 245 G HA3 0.693 4.653 3.960 0.000 0.000 0.291 245 G C 0.449 175.347 174.900 -0.004 0.000 1.349 245 G CA -1.183 43.909 45.100 -0.014 0.000 1.038 245 G HN 0.665 nan 8.290 nan 0.000 0.518 246 L N 0.767 121.983 121.223 -0.011 0.000 2.456 246 L HA 0.249 4.589 4.340 0.000 0.000 0.272 246 L C 1.476 178.386 176.870 0.066 0.000 1.189 246 L CA -0.487 54.359 54.840 0.010 0.000 0.846 246 L CB 0.781 42.833 42.059 -0.013 0.000 1.111 246 L HN 0.705 nan 8.230 nan 0.000 0.475 247 T N -1.255 113.345 114.554 0.075 0.000 2.816 247 T HA 0.048 4.398 4.350 0.000 0.000 0.282 247 T C 0.883 175.686 174.700 0.171 0.000 0.993 247 T CA -0.309 61.862 62.100 0.117 0.000 0.994 247 T CB 0.676 69.605 68.868 0.101 0.000 1.025 247 T HN 0.499 nan 8.240 nan 0.000 0.529 248 Y N 1.422 121.769 120.300 0.078 0.000 2.165 248 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 248 Y C 2.748 178.751 175.900 0.172 0.000 1.155 248 Y CA 1.504 59.672 58.100 0.113 0.000 1.164 248 Y CB -0.260 38.270 38.460 0.116 0.000 0.978 248 Y HN 0.639 nan 8.280 nan 0.000 0.513 249 R N 0.056 120.648 120.500 0.154 0.000 2.075 249 R HA -0.149 4.191 4.340 0.000 0.000 0.232 249 R C 2.233 178.554 176.300 0.034 0.000 1.126 249 R CA 1.740 57.877 56.100 0.061 0.000 0.963 249 R CB -0.299 30.052 30.300 0.086 0.000 0.858 249 R HN 0.459 nan 8.270 nan 0.000 0.435 250 E N -0.010 120.220 120.200 0.049 0.000 2.110 250 E HA -0.145 4.205 4.350 0.000 0.000 0.193 250 E C 1.973 178.603 176.600 0.050 0.000 0.988 250 E CA 1.429 57.854 56.400 0.043 0.000 0.804 250 E CB 0.086 29.814 29.700 0.046 0.000 0.745 250 E HN 0.212 nan 8.360 nan 0.000 0.458 251 S N -0.202 115.519 115.700 0.035 0.000 2.383 251 S HA -0.125 4.345 4.470 0.000 0.000 0.227 251 S C 1.719 176.198 174.600 -0.201 0.000 1.026 251 S CA 0.624 58.806 58.200 -0.031 0.000 0.981 251 S CB -0.216 62.943 63.200 -0.068 0.000 0.818 251 S HN 0.354 nan 8.310 nan 0.000 0.472 252 H N 0.630 119.577 119.070 -0.206 0.000 2.357 252 H HA 0.024 4.580 4.556 0.000 0.000 0.301 252 H C 2.237 177.486 175.328 -0.130 0.000 1.082 252 H CA 1.318 57.235 56.048 -0.219 0.000 1.342 252 H CB -0.515 29.065 29.762 -0.303 0.000 1.389 252 H HN 0.245 nan 8.280 nan 0.000 0.511 253 L N 1.011 122.248 121.223 0.024 0.000 2.012 253 L HA -0.122 4.218 4.340 0.000 0.000 0.210 253 L C 2.598 179.460 176.870 -0.015 0.000 1.073 253 L CA 1.955 56.797 54.840 0.005 0.000 0.748 253 L CB -0.870 41.191 42.059 0.005 0.000 0.891 253 L HN 0.163 nan 8.230 nan 0.000 0.431 254 A N -0.558 122.253 122.820 -0.015 0.000 1.873 254 A HA -0.251 4.069 4.320 0.000 0.000 0.218 254 A C 2.219 179.758 177.584 -0.075 0.000 1.193 254 A CA 2.430 54.456 52.037 -0.018 0.000 0.629 254 A CB -0.612 18.424 19.000 0.060 0.000 0.826 254 A HN 0.522 nan 8.150 nan 0.000 0.447 255 M N -0.499 119.024 119.600 -0.128 0.000 2.159 255 M HA -0.126 4.354 4.480 0.000 0.000 0.263 255 M C 1.883 178.129 176.300 -0.090 0.000 1.063 255 M CA 1.525 56.738 55.300 -0.145 0.000 1.110 255 M CB -1.570 30.920 32.600 -0.183 0.000 1.374 255 M HN 0.550 nan 8.290 nan 0.000 0.411 256 E N -0.123 120.048 120.200 -0.049 0.000 2.072 256 E HA -0.108 4.242 4.350 0.000 0.000 0.191 256 E C 2.094 178.679 176.600 -0.025 0.000 0.985 256 E CA 1.071 57.456 56.400 -0.025 0.000 0.801 256 E CB -0.131 29.567 29.700 -0.005 0.000 0.750 256 E HN 0.463 nan 8.360 nan 0.000 0.452 257 M N 0.363 119.948 119.600 -0.026 0.000 2.175 257 M HA -0.129 4.351 4.480 0.000 0.000 0.264 257 M C 2.211 178.499 176.300 -0.020 0.000 1.063 257 M CA 1.171 56.460 55.300 -0.018 0.000 1.119 257 M CB -0.118 32.472 32.600 -0.017 0.000 1.377 257 M HN 0.136 nan 8.290 nan 0.000 0.415 258 L N -0.321 120.880 121.223 -0.037 0.000 2.056 258 L HA -0.151 4.189 4.340 0.000 0.000 0.207 258 L C 2.858 179.706 176.870 -0.036 0.000 1.078 258 L CA 1.148 55.965 54.840 -0.039 0.000 0.749 258 L CB -0.889 41.127 42.059 -0.071 0.000 0.901 258 L HN 0.287 nan 8.230 nan 0.000 0.433 259 A N -0.088 122.700 122.820 -0.054 0.000 1.908 259 A HA -0.284 4.036 4.320 0.000 0.000 0.218 259 A C 2.270 179.852 177.584 -0.002 0.000 1.181 259 A CA 2.032 54.045 52.037 -0.039 0.000 0.627 259 A CB -0.579 18.396 19.000 -0.042 0.000 0.818 259 A HN 0.510 nan 8.150 nan 0.000 0.445 260 E N -0.157 120.041 120.200 -0.003 0.000 2.110 260 E HA -0.113 4.237 4.350 0.000 0.000 0.193 260 E C 1.998 178.607 176.600 0.014 0.000 0.988 260 E CA 1.021 57.426 56.400 0.008 0.000 0.804 260 E CB -0.246 29.456 29.700 0.004 0.000 0.745 260 E HN 0.532 nan 8.360 nan 0.000 0.458 261 A N 0.327 123.154 122.820 0.012 0.000 2.066 261 A HA -0.119 4.201 4.320 0.000 0.000 0.218 261 A C 0.976 178.579 177.584 0.031 0.000 1.157 261 A CA 1.026 53.076 52.037 0.020 0.000 0.670 261 A CB -0.197 18.815 19.000 0.019 0.000 0.804 261 A HN 0.445 nan 8.150 nan 0.000 0.453 262 Q N -1.751 118.069 119.800 0.033 0.000 2.475 262 Q HA -0.219 4.121 4.340 0.000 0.000 0.280 262 Q C 0.689 176.729 176.000 0.066 0.000 1.234 262 Q CA 0.886 56.722 55.803 0.055 0.000 0.873 262 Q CB -1.984 26.790 28.738 0.061 0.000 1.256 262 Q HN 0.982 nan 8.270 nan 0.000 0.475 263 I N -4.288 116.313 120.570 0.052 0.000 3.783 263 I HA 0.121 4.291 4.170 0.000 0.000 0.310 263 I C 0.582 176.735 176.117 0.059 0.000 1.274 263 I CA -0.387 60.944 61.300 0.052 0.000 1.294 263 I CB 0.286 38.308 38.000 0.036 0.000 1.051 263 I HN -0.009 nan 8.210 nan 0.000 0.435 264 I N 3.882 124.498 120.570 0.077 0.000 2.436 264 I HA 0.047 4.217 4.170 0.000 0.000 0.289 264 I C 1.301 177.576 176.117 0.263 0.000 1.083 264 I CA 0.371 61.741 61.300 0.116 0.000 1.372 264 I CB 0.682 38.735 38.000 0.087 0.000 1.408 264 I HN 0.301 nan 8.210 nan 0.000 0.516 265 T N 0.701 115.317 114.554 0.104 0.000 3.023 265 T HA 0.210 4.560 4.350 0.000 0.000 0.253 265 T C 0.492 174.902 174.700 -0.484 0.000 1.038 265 T CA -0.075 62.042 62.100 0.028 0.000 0.962 265 T CB 0.127 68.997 68.868 0.004 0.000 1.018 265 T HN 0.627 nan 8.240 nan 0.000 0.521 266 S N -0.290 115.071 115.700 -0.565 0.000 2.565 266 S HA 0.788 5.258 4.470 0.000 0.000 0.274 266 S C -1.384 173.115 174.600 -0.168 0.000 1.144 266 S CA -0.614 57.119 58.200 -0.779 0.000 0.849 266 S CB 1.397 64.468 63.200 -0.215 0.000 1.103 266 S HN 1.020 nan 8.310 nan 0.000 0.455 267 A N 1.056 123.902 122.820 0.042 0.000 2.606 267 A HA 0.919 5.239 4.320 0.000 0.000 0.293 267 A C -1.366 176.340 177.584 0.203 0.000 1.082 267 A CA -0.629 51.463 52.037 0.093 0.000 0.685 267 A CB 1.659 20.877 19.000 0.363 0.000 1.284 267 A HN 1.308 nan 8.150 nan 0.000 0.408 268 E N 0.343 120.540 120.200 -0.005 0.000 2.321 268 E HA 0.646 4.996 4.350 0.000 0.000 0.278 268 E C -2.057 174.421 176.600 -0.204 0.000 0.902 268 E CA -0.598 55.849 56.400 0.077 0.000 0.758 268 E CB 1.577 31.336 29.700 0.098 0.000 1.213 268 E HN 0.308 nan 8.360 nan 0.000 0.426 269 F N 1.967 121.865 119.950 -0.086 0.000 2.427 269 F HA 0.405 4.932 4.527 0.000 0.000 0.348 269 F C 0.072 175.788 175.800 -0.140 0.000 1.125 269 F CA -0.668 57.253 58.000 -0.132 0.000 0.989 269 F CB 1.951 40.894 39.000 -0.094 0.000 1.165 269 F HN 0.467 nan 8.300 nan 0.000 0.442 270 V N -0.359 119.451 119.914 -0.172 0.000 3.113 270 V HA 0.686 4.806 4.120 0.000 0.000 0.316 270 V C 0.017 176.027 176.094 -0.140 0.000 1.125 270 V CA -0.984 61.206 62.300 -0.184 0.000 1.026 270 V CB 2.001 33.593 31.823 -0.384 0.000 1.080 270 V HN 0.718 nan 8.190 nan 0.000 0.444 271 E N -1.149 119.009 120.200 -0.070 0.000 3.763 271 E HA -0.147 4.203 4.350 0.000 0.000 0.319 271 E C 0.014 176.622 176.600 0.013 0.000 0.804 271 E CA 0.903 57.299 56.400 -0.007 0.000 1.196 271 E CB -1.639 28.065 29.700 0.007 0.000 1.607 271 E HN 0.754 nan 8.360 nan 0.000 0.431 272 V N 2.222 122.141 119.914 0.009 0.000 2.446 272 V HA 0.127 4.247 4.120 0.000 0.000 0.276 272 V C 0.702 176.803 176.094 0.012 0.000 1.030 272 V CA 0.109 62.419 62.300 0.018 0.000 1.033 272 V CB 0.914 32.747 31.823 0.017 0.000 0.993 272 V HN 0.140 nan 8.190 nan 0.000 0.477 273 N N 7.330 126.041 118.700 0.018 0.000 2.569 273 N HA 0.384 5.124 4.740 0.000 0.000 0.254 273 N C -2.042 173.478 175.510 0.017 0.000 1.004 273 N CA -2.109 50.950 53.050 0.014 0.000 0.904 273 N CB 2.482 40.979 38.487 0.017 0.000 1.165 273 N HN 0.159 nan 8.380 nan 0.000 0.513 274 P HA -0.002 nan 4.420 nan 0.000 0.218 274 P C 1.376 178.688 177.300 0.021 0.000 1.148 274 P CA 0.844 63.956 63.100 0.020 0.000 0.822 274 P CB 0.497 32.211 31.700 0.023 0.000 0.784 275 I N -1.552 119.029 120.570 0.017 0.000 3.001 275 I HA -0.116 4.054 4.170 0.000 0.000 0.268 275 I C 1.471 177.598 176.117 0.016 0.000 1.267 275 I CA 1.204 62.514 61.300 0.016 0.000 1.472 275 I CB -0.211 37.796 38.000 0.012 0.000 1.089 275 I HN -0.019 nan 8.210 nan 0.000 0.468 276 L N -1.005 120.229 121.223 0.018 0.000 2.858 276 L HA 0.233 4.573 4.340 0.000 0.000 0.251 276 L C 0.350 177.233 176.870 0.021 0.000 1.149 276 L CA -0.190 54.662 54.840 0.020 0.000 0.955 276 L CB 0.075 42.148 42.059 0.023 0.000 1.289 276 L HN 0.026 nan 8.230 nan 0.000 0.542 277 D N 1.062 121.474 120.400 0.021 0.000 2.466 277 D HA 0.212 4.852 4.640 0.000 0.000 0.262 277 D C -0.326 175.984 176.300 0.017 0.000 1.177 277 D CA -0.140 53.872 54.000 0.021 0.000 1.035 277 D CB 1.028 41.841 40.800 0.022 0.000 1.105 277 D HN 0.028 nan 8.370 nan 0.000 0.551 278 E N 0.841 121.050 120.200 0.014 0.000 2.149 278 E HA 0.330 4.681 4.350 0.000 0.000 0.255 278 E C -0.518 176.088 176.600 0.008 0.000 0.888 278 E CA -0.440 55.965 56.400 0.009 0.000 0.742 278 E CB 1.057 30.760 29.700 0.005 0.000 1.164 278 E HN 0.328 nan 8.360 nan 0.000 0.422 279 R N 2.609 123.116 120.500 0.011 0.000 3.322 279 R HA -0.270 4.070 4.340 0.000 0.000 0.253 279 R C -0.068 176.242 176.300 0.017 0.000 0.987 279 R CA 0.381 56.489 56.100 0.013 0.000 0.666 279 R CB -1.651 28.652 30.300 0.006 0.000 1.072 279 R HN 0.734 nan 8.270 nan 0.000 0.447 280 N N -0.550 118.165 118.700 0.024 0.000 2.708 280 N HA -0.231 4.509 4.740 0.000 0.000 0.251 280 N C 1.042 176.566 175.510 0.022 0.000 1.123 280 N CA 1.802 54.870 53.050 0.030 0.000 0.739 280 N CB -0.344 38.170 38.487 0.045 0.000 1.113 280 N HN 0.680 nan 8.380 nan 0.000 0.561 281 K N -0.886 119.522 120.400 0.013 0.000 2.032 281 K HA -0.126 4.194 4.320 0.000 0.000 0.209 281 K C 1.359 177.970 176.600 0.018 0.000 1.048 281 K CA 1.971 58.261 56.287 0.004 0.000 0.927 281 K CB -0.223 32.272 32.500 -0.008 0.000 0.712 281 K HN 0.375 nan 8.250 nan 0.000 0.441 282 T N 0.568 115.138 114.554 0.027 0.000 2.821 282 T HA -0.075 4.275 4.350 0.000 0.000 0.267 282 T C 1.897 176.623 174.700 0.043 0.000 1.046 282 T CA 1.196 63.321 62.100 0.042 0.000 1.139 282 T CB -0.253 68.640 68.868 0.041 0.000 0.871 282 T HN 0.416 nan 8.240 nan 0.000 0.454 283 A N 1.502 124.340 122.820 0.029 0.000 1.930 283 A HA -0.049 4.271 4.320 0.000 0.000 0.217 283 A C 2.593 180.186 177.584 0.015 0.000 1.175 283 A CA 1.706 53.753 52.037 0.016 0.000 0.627 283 A CB -0.747 18.257 19.000 0.007 0.000 0.815 283 A HN 0.442 nan 8.150 nan 0.000 0.443 284 S N -0.253 115.464 115.700 0.028 0.000 2.368 284 S HA -0.123 4.347 4.470 0.000 0.000 0.225 284 S C 1.883 176.527 174.600 0.073 0.000 1.030 284 S CA 1.371 59.594 58.200 0.038 0.000 0.999 284 S CB -0.511 62.708 63.200 0.031 0.000 0.844 284 S HN 0.338 nan 8.310 nan 0.000 0.459 285 V N 2.277 122.250 119.914 0.099 0.000 2.287 285 V HA -0.242 3.878 4.120 0.000 0.000 0.248 285 V C 2.720 178.873 176.094 0.099 0.000 1.053 285 V CA 1.776 64.193 62.300 0.195 0.000 1.027 285 V CB -1.315 30.624 31.823 0.192 0.000 0.646 285 V HN 0.550 nan 8.190 nan 0.000 0.447 286 A N -0.247 122.600 122.820 0.046 0.000 1.883 286 A HA -0.189 4.131 4.320 0.000 0.000 0.217 286 A C 2.392 179.846 177.584 -0.215 0.000 1.186 286 A CA 2.292 54.315 52.037 -0.023 0.000 0.624 286 A CB -0.768 18.244 19.000 0.020 0.000 0.822 286 A HN 0.350 nan 8.150 nan 0.000 0.444 287 V N -0.260 119.575 119.914 -0.133 0.000 2.343 287 V HA -0.228 3.893 4.120 0.000 0.000 0.247 287 V C 3.037 179.078 176.094 -0.090 0.000 1.051 287 V CA 1.881 64.094 62.300 -0.145 0.000 1.036 287 V CB -1.225 30.557 31.823 -0.068 0.000 0.654 287 V HN 0.630 nan 8.190 nan 0.000 0.451 288 A N -0.212 122.615 122.820 0.011 0.000 1.902 288 A HA -0.139 4.181 4.320 0.000 0.000 0.217 288 A C 2.210 179.808 177.584 0.023 0.000 1.181 288 A CA 1.689 53.799 52.037 0.123 0.000 0.623 288 A CB -0.492 18.714 19.000 0.343 0.000 0.818 288 A HN 0.506 nan 8.150 nan 0.000 0.443 289 L N -1.356 119.754 121.223 -0.187 0.000 2.093 289 L HA -0.178 4.162 4.340 0.000 0.000 0.208 289 L C 2.840 179.573 176.870 -0.228 0.000 1.085 289 L CA 1.380 56.032 54.840 -0.312 0.000 0.755 289 L CB -0.501 41.434 42.059 -0.207 0.000 0.904 289 L HN 0.418 nan 8.230 nan 0.000 0.435 290 M N -0.492 118.894 119.600 -0.355 0.000 2.117 290 M HA -0.126 4.354 4.480 0.000 0.000 0.262 290 M C 2.341 178.621 176.300 -0.035 0.000 1.065 290 M CA 1.815 56.918 55.300 -0.328 0.000 1.114 290 M CB -0.853 31.483 32.600 -0.439 0.000 1.361 290 M HN 0.354 nan 8.290 nan 0.000 0.408 291 G N -0.335 108.451 108.800 -0.024 0.000 2.491 291 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 291 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 291 G C 1.596 176.529 174.900 0.055 0.000 1.180 291 G CA 1.342 46.472 45.100 0.050 0.000 0.774 291 G HN 0.435 nan 8.290 nan 0.000 0.562 292 S N 0.277 115.994 115.700 0.028 0.000 2.368 292 S HA -0.101 4.369 4.470 0.000 0.000 0.225 292 S C 2.182 176.744 174.600 -0.063 0.000 1.030 292 S CA 1.135 59.347 58.200 0.021 0.000 0.999 292 S CB -0.329 62.916 63.200 0.075 0.000 0.844 292 S HN 0.270 nan 8.310 nan 0.000 0.459 293 L N 0.958 122.077 121.223 -0.174 0.000 2.042 293 L HA -0.008 4.332 4.340 0.000 0.000 0.210 293 L C 1.122 177.721 176.870 -0.451 0.000 1.076 293 L CA 1.805 56.432 54.840 -0.355 0.000 0.749 293 L CB -0.688 41.051 42.059 -0.534 0.000 0.893 293 L HN 0.233 nan 8.230 nan 0.000 0.432 294 F N 0.314 120.204 119.950 -0.101 0.000 2.676 294 F HA 0.383 4.910 4.527 0.000 0.000 0.300 294 F C 1.781 177.645 175.800 0.107 0.000 1.160 294 F CA 0.435 58.392 58.000 -0.073 0.000 1.401 294 F CB -0.429 38.390 39.000 -0.302 0.000 1.037 294 F HN 0.248 nan 8.300 nan 0.000 0.522 295 G N -0.170 108.710 108.800 0.132 0.000 2.195 295 G HA2 -0.284 3.676 3.960 0.000 0.000 0.224 295 G HA3 -0.284 3.676 3.960 0.000 0.000 0.224 295 G C 0.251 175.198 174.900 0.077 0.000 0.990 295 G CA -0.184 44.982 45.100 0.109 0.000 0.639 295 G HN 0.384 nan 8.290 nan 0.000 0.514 296 E N 1.307 121.555 120.200 0.080 0.000 2.417 296 E HA 0.385 4.735 4.350 0.000 0.000 0.261 296 E C 0.261 176.875 176.600 0.024 0.000 1.000 296 E CA 0.366 56.794 56.400 0.046 0.000 0.919 296 E CB 0.208 29.937 29.700 0.048 0.000 0.955 296 E HN 0.417 nan 8.360 nan 0.000 0.455 297 K N 4.172 124.579 120.400 0.011 0.000 2.328 297 K HA 0.273 4.593 4.320 0.000 0.000 0.246 297 K C 0.782 177.375 176.600 -0.010 0.000 0.955 297 K CA -0.722 55.565 56.287 0.001 0.000 0.817 297 K CB 1.376 33.878 32.500 0.004 0.000 1.208 297 K HN 0.498 nan 8.250 nan 0.000 0.432 298 L N 0.640 121.852 121.223 -0.020 0.000 2.156 298 L HA -0.009 4.331 4.340 0.000 0.000 0.208 298 L C 0.864 177.725 176.870 -0.015 0.000 1.095 298 L CA 1.024 55.849 54.840 -0.025 0.000 0.770 298 L CB -0.086 41.953 42.059 -0.034 0.000 0.914 298 L HN 0.611 nan 8.230 nan 0.000 0.439 299 M N 0.000 119.594 119.600 -0.010 0.000 2.572 299 M HA 0.000 4.480 4.480 0.000 0.000 0.227 299 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 299 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411