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 3dj8_1_A DATA FIRST_RESID 6 DATA SEQUENCE RTIGIIGAPF SKGQPRGGVE EGPTVLRKAG LLEKLKEQEC DVKDYGDLPF DATA SEQUENCE ADIPNDSPFQ IVKNPRSVGK ASEQLAGKVA EVKKNGRISL VLGGDHSLAI DATA SEQUENCE GSISGHARVH PDLGVIWVDA HTDINTPLTT TSGNLHGQPV SFLLKELKGK DATA SEQUENCE IPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYILKTLGI KYFSMTEVDR DATA SEQUENCE LGIGKVMEET LSYLLGRKKR PIHLSFDVDG LDPSFTPATG TPVVGGLTYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPSLGKT PEEVTRTVNT AVAITLACFG DATA SEQUENCE LAREGNHKPI DYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.327 176.300 0.046 0.000 0.893 6 R CA 0.000 56.197 56.100 0.162 0.000 0.921 6 R CB 0.000 30.463 30.300 0.272 0.000 0.687 7 T N 2.207 116.787 114.554 0.043 0.000 2.727 7 T HA 0.571 4.916 4.350 -0.009 0.000 0.298 7 T C -0.007 174.675 174.700 -0.030 0.000 0.942 7 T CA -0.246 61.854 62.100 0.000 0.000 0.997 7 T CB -0.366 68.517 68.868 0.025 0.000 0.917 7 T HN 0.289 nan 8.240 nan 0.000 0.487 8 I N 1.512 122.011 120.570 -0.118 0.000 2.525 8 I HA 0.685 4.849 4.170 -0.009 0.000 0.301 8 I C 0.729 176.809 176.117 -0.062 0.000 0.992 8 I CA -1.147 60.045 61.300 -0.180 0.000 1.162 8 I CB 1.856 39.566 38.000 -0.483 0.000 1.332 8 I HN 0.654 nan 8.210 nan 0.000 0.458 9 G N 5.666 114.435 108.800 -0.051 0.000 2.814 9 G HA2 0.616 4.570 3.960 -0.009 0.000 0.300 9 G HA3 0.616 4.570 3.960 -0.009 0.000 0.300 9 G C -0.865 174.013 174.900 -0.038 0.000 1.406 9 G CA -0.294 44.806 45.100 0.000 0.000 1.041 9 G HN 0.272 nan 8.290 nan 0.000 0.532 10 I N 3.008 123.618 120.570 0.067 0.000 2.496 10 I HA 0.350 4.514 4.170 -0.009 0.000 0.285 10 I C 0.506 176.672 176.117 0.081 0.000 1.080 10 I CA -0.815 60.511 61.300 0.044 0.000 1.404 10 I CB 1.158 39.177 38.000 0.032 0.000 1.403 10 I HN 0.446 nan 8.210 nan 0.000 0.539 11 I N 3.187 123.778 120.570 0.035 0.000 2.497 11 I HA 0.609 4.773 4.170 -0.009 0.000 0.284 11 I C 0.135 176.286 176.117 0.057 0.000 1.060 11 I CA -0.781 60.545 61.300 0.043 0.000 1.071 11 I CB 1.512 39.504 38.000 -0.012 0.000 1.216 11 I HN 0.574 nan 8.210 nan 0.000 0.442 12 G N 4.153 112.988 108.800 0.058 0.000 2.390 12 G HA2 0.591 4.545 3.960 -0.009 0.000 0.270 12 G HA3 0.591 4.545 3.960 -0.009 0.000 0.270 12 G C -0.146 174.824 174.900 0.118 0.000 1.211 12 G CA -0.471 44.674 45.100 0.075 0.000 0.842 12 G HN 0.971 nan 8.290 nan 0.000 0.519 13 A N 4.453 127.398 122.820 0.208 0.000 3.105 13 A HA 0.609 4.923 4.320 -0.009 0.000 0.336 13 A C -2.240 175.630 177.584 0.476 0.000 1.042 13 A CA -1.262 51.032 52.037 0.429 0.000 0.851 13 A CB 1.138 20.357 19.000 0.364 0.000 1.068 13 A HN 0.474 nan 8.150 nan 0.000 0.477 14 P HA 0.189 nan 4.420 nan 0.000 0.249 14 P C -0.956 176.615 177.300 0.451 0.000 1.737 14 P CA 0.435 63.742 63.100 0.346 0.000 1.128 14 P CB -0.547 31.290 31.700 0.228 0.000 1.942 15 F N 2.208 122.233 119.950 0.124 0.000 2.565 15 F HA 0.420 4.942 4.527 -0.009 0.000 0.313 15 F C 0.785 176.564 175.800 -0.034 0.000 1.091 15 F CA -0.427 57.534 58.000 -0.065 0.000 0.915 15 F CB 2.323 41.056 39.000 -0.445 0.000 1.208 15 F HN 0.072 nan 8.300 nan 0.000 0.453 16 S N 2.044 117.246 115.700 -0.829 0.000 2.684 16 S HA 0.163 4.627 4.470 -0.009 0.000 0.268 16 S C 0.907 175.138 174.600 -0.615 0.000 1.075 16 S CA -0.358 57.537 58.200 -0.509 0.000 1.184 16 S CB -0.019 63.015 63.200 -0.277 0.000 1.129 16 S HN 0.522 nan 8.310 nan 0.000 0.630 17 K N 2.032 121.754 120.400 -1.130 0.000 2.585 17 K HA 0.146 4.460 4.320 -0.009 0.000 0.194 17 K C 1.535 178.060 176.600 -0.126 0.000 1.037 17 K CA 0.766 56.736 56.287 -0.528 0.000 0.964 17 K CB -0.812 31.451 32.500 -0.396 0.000 0.787 17 K HN 0.608 nan 8.250 nan 0.000 0.488 18 G N 0.872 109.653 108.800 -0.032 0.000 2.813 18 G HA2 -0.092 3.863 3.960 -0.009 0.000 0.209 18 G HA3 -0.092 3.863 3.960 -0.009 0.000 0.209 18 G C 0.360 175.163 174.900 -0.161 0.000 1.150 18 G CA 0.221 45.386 45.100 0.108 0.000 0.785 18 G HN 0.400 nan 8.290 nan 0.000 0.535 19 Q N -2.459 117.168 119.800 -0.290 0.000 2.685 19 Q HA 0.476 4.810 4.340 -0.009 0.000 0.301 19 Q C -2.732 173.130 176.000 -0.230 0.000 0.924 19 Q CA -1.399 54.141 55.803 -0.438 0.000 0.755 19 Q CB 1.076 29.254 28.738 -0.933 0.000 1.470 19 Q HN -0.125 nan 8.270 nan 0.000 0.434 20 P HA -0.019 nan 4.420 nan 0.000 0.215 20 P C -0.764 176.489 177.300 -0.080 0.000 1.157 20 P CA 0.979 64.022 63.100 -0.095 0.000 0.859 20 P CB 0.196 31.862 31.700 -0.057 0.000 0.786 21 R N 0.012 120.471 120.500 -0.068 0.000 2.316 21 R HA 0.386 4.720 4.340 -0.009 0.000 0.314 21 R C 1.640 177.905 176.300 -0.058 0.000 1.069 21 R CA 0.328 56.402 56.100 -0.044 0.000 0.959 21 R CB -0.464 29.827 30.300 -0.015 0.000 0.987 21 R HN 0.058 nan 8.270 nan 0.000 0.446 22 G N 2.062 110.830 108.800 -0.054 0.000 2.464 22 G HA2 -0.155 3.799 3.960 -0.009 0.000 0.217 22 G HA3 -0.155 3.799 3.960 -0.009 0.000 0.217 22 G C 1.362 176.238 174.900 -0.039 0.000 1.138 22 G CA 0.352 45.413 45.100 -0.064 0.000 0.793 22 G HN 0.722 nan 8.290 nan 0.000 0.539 23 G N 0.430 109.220 108.800 -0.016 0.000 2.537 23 G HA2 -0.158 3.796 3.960 -0.009 0.000 0.220 23 G HA3 -0.158 3.796 3.960 -0.009 0.000 0.220 23 G C 1.624 176.531 174.900 0.012 0.000 1.111 23 G CA 0.850 45.951 45.100 0.001 0.000 0.748 23 G HN 0.349 nan 8.290 nan 0.000 0.564 24 V N 1.336 121.254 119.914 0.007 0.000 2.594 24 V HA -0.123 3.992 4.120 -0.009 0.000 0.253 24 V C 2.553 178.670 176.094 0.039 0.000 1.069 24 V CA 2.420 64.736 62.300 0.027 0.000 1.082 24 V CB -0.205 31.635 31.823 0.028 0.000 0.680 24 V HN 0.659 nan 8.190 nan 0.000 0.469 25 E N -0.458 119.755 120.200 0.022 0.000 2.516 25 E HA -0.103 4.241 4.350 -0.009 0.000 0.199 25 E C 1.605 178.248 176.600 0.071 0.000 1.069 25 E CA 0.610 57.046 56.400 0.059 0.000 0.876 25 E CB -0.332 29.392 29.700 0.039 0.000 0.843 25 E HN 0.537 nan 8.360 nan 0.000 0.530 26 E N 0.475 120.705 120.200 0.050 0.000 2.474 26 E HA 0.102 4.446 4.350 -0.009 0.000 0.194 26 E C 1.900 178.530 176.600 0.050 0.000 1.041 26 E CA 0.624 57.052 56.400 0.046 0.000 0.874 26 E CB -0.061 29.659 29.700 0.033 0.000 0.914 26 E HN 0.431 nan 8.360 nan 0.000 0.498 27 G N 2.946 111.781 108.800 0.058 0.000 2.599 27 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.219 27 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.219 27 G C -0.792 174.141 174.900 0.054 0.000 1.193 27 G CA 0.838 45.972 45.100 0.057 0.000 0.778 27 G HN 0.299 nan 8.290 nan 0.000 0.589 28 P HA -0.066 nan 4.420 nan 0.000 0.216 28 P C 2.094 179.418 177.300 0.040 0.000 1.153 28 P CA 1.994 65.128 63.100 0.056 0.000 0.858 28 P CB -0.257 31.486 31.700 0.072 0.000 0.789 29 T N -0.172 114.406 114.554 0.040 0.000 2.643 29 T HA -0.142 4.203 4.350 -0.009 0.000 0.264 29 T C 1.825 176.540 174.700 0.025 0.000 1.045 29 T CA 2.092 64.209 62.100 0.029 0.000 1.155 29 T CB -1.301 67.585 68.868 0.029 0.000 0.863 29 T HN 0.025 nan 8.240 nan 0.000 0.420 30 V N 0.517 120.447 119.914 0.028 0.000 2.490 30 V HA -0.055 4.060 4.120 -0.009 0.000 0.250 30 V C 2.286 178.394 176.094 0.023 0.000 1.061 30 V CA 1.446 63.761 62.300 0.025 0.000 1.064 30 V CB -1.219 30.621 31.823 0.028 0.000 0.670 30 V HN 0.414 nan 8.190 nan 0.000 0.461 31 L N -0.612 120.626 121.223 0.024 0.000 2.044 31 L HA -0.031 4.304 4.340 -0.009 0.000 0.205 31 L C 3.138 180.016 176.870 0.013 0.000 1.075 31 L CA 1.758 56.609 54.840 0.019 0.000 0.747 31 L CB -0.565 41.506 42.059 0.020 0.000 0.903 31 L HN 0.194 nan 8.230 nan 0.000 0.435 32 R N 0.429 120.937 120.500 0.014 0.000 2.081 32 R HA -0.155 4.180 4.340 -0.009 0.000 0.235 32 R C 2.103 178.406 176.300 0.006 0.000 1.131 32 R CA 1.243 57.347 56.100 0.008 0.000 0.960 32 R CB -0.166 30.140 30.300 0.009 0.000 0.856 32 R HN 0.303 nan 8.270 nan 0.000 0.436 33 K N -0.083 120.323 120.400 0.009 0.000 2.515 33 K HA -0.020 4.294 4.320 -0.009 0.000 0.196 33 K C 1.431 178.036 176.600 0.008 0.000 1.038 33 K CA 0.738 57.030 56.287 0.008 0.000 0.967 33 K CB 0.219 32.725 32.500 0.011 0.000 0.780 33 K HN 0.142 nan 8.250 nan 0.000 0.483 34 A N 0.237 123.062 122.820 0.009 0.000 2.275 34 A HA 0.238 4.552 4.320 -0.009 0.000 0.212 34 A C 1.220 178.807 177.584 0.005 0.000 1.201 34 A CA 0.562 52.605 52.037 0.010 0.000 0.843 34 A CB -0.004 19.004 19.000 0.014 0.000 0.873 34 A HN 0.326 nan 8.150 nan 0.000 0.492 35 G N -0.939 107.861 108.800 0.001 0.000 2.142 35 G HA2 -0.217 3.737 3.960 -0.009 0.000 0.225 35 G HA3 -0.217 3.737 3.960 -0.009 0.000 0.225 35 G C 0.672 175.566 174.900 -0.009 0.000 1.015 35 G CA 0.456 45.553 45.100 -0.004 0.000 0.716 35 G HN 0.796 nan 8.290 nan 0.000 0.508 36 L N 0.108 121.326 121.223 -0.008 0.000 2.012 36 L HA 0.074 4.408 4.340 -0.009 0.000 0.210 36 L C 2.772 179.624 176.870 -0.030 0.000 1.073 36 L CA 2.677 57.508 54.840 -0.014 0.000 0.748 36 L CB -0.536 41.518 42.059 -0.009 0.000 0.891 36 L HN 0.443 nan 8.230 nan 0.000 0.431 37 L N -0.921 120.284 121.223 -0.030 0.000 1.994 37 L HA -0.226 4.109 4.340 -0.009 0.000 0.208 37 L C 2.558 179.401 176.870 -0.044 0.000 1.071 37 L CA 1.454 56.268 54.840 -0.044 0.000 0.745 37 L CB -0.681 41.358 42.059 -0.034 0.000 0.892 37 L HN 0.254 nan 8.230 nan 0.000 0.431 38 E N 0.145 120.327 120.200 -0.031 0.000 2.038 38 E HA -0.195 4.149 4.350 -0.009 0.000 0.195 38 E C 2.130 178.713 176.600 -0.028 0.000 1.000 38 E CA 1.004 57.388 56.400 -0.027 0.000 0.803 38 E CB -0.197 29.493 29.700 -0.018 0.000 0.750 38 E HN 0.201 nan 8.360 nan 0.000 0.448 39 K N 0.482 120.867 120.400 -0.025 0.000 2.074 39 K HA -0.125 4.189 4.320 -0.009 0.000 0.209 39 K C 2.262 178.841 176.600 -0.035 0.000 1.048 39 K CA 1.031 57.304 56.287 -0.023 0.000 0.926 39 K CB -0.659 31.831 32.500 -0.017 0.000 0.713 39 K HN 0.223 nan 8.250 nan 0.000 0.444 40 L N 1.059 122.250 121.223 -0.053 0.000 2.046 40 L HA -0.181 4.154 4.340 -0.009 0.000 0.208 40 L C 2.445 179.269 176.870 -0.076 0.000 1.077 40 L CA 1.372 56.162 54.840 -0.084 0.000 0.747 40 L CB -0.363 41.603 42.059 -0.154 0.000 0.896 40 L HN 0.197 nan 8.230 nan 0.000 0.432 41 K N 0.146 120.507 120.400 -0.064 0.000 2.147 41 K HA -0.177 4.137 4.320 -0.009 0.000 0.205 41 K C 1.725 178.305 176.600 -0.032 0.000 1.049 41 K CA 1.146 57.403 56.287 -0.050 0.000 0.936 41 K CB -0.137 32.338 32.500 -0.041 0.000 0.722 41 K HN 0.419 nan 8.250 nan 0.000 0.446 42 E N 0.796 120.980 120.200 -0.027 0.000 2.463 42 E HA -0.125 4.219 4.350 -0.009 0.000 0.201 42 E C 0.677 177.269 176.600 -0.013 0.000 1.045 42 E CA 0.674 57.065 56.400 -0.015 0.000 0.872 42 E CB 0.136 29.829 29.700 -0.012 0.000 0.797 42 E HN 0.385 nan 8.360 nan 0.000 0.538 43 Q N -0.047 119.739 119.800 -0.024 0.000 3.018 43 Q HA 0.135 4.469 4.340 -0.009 0.000 0.209 43 Q C -0.091 175.899 176.000 -0.017 0.000 1.036 43 Q CA -0.533 55.256 55.803 -0.024 0.000 0.886 43 Q CB 0.478 29.193 28.738 -0.039 0.000 2.058 43 Q HN 0.005 nan 8.270 nan 0.000 0.452 44 E N -0.411 119.782 120.200 -0.011 0.000 2.320 44 E HA 0.228 4.573 4.350 -0.009 0.000 0.234 44 E C -1.014 175.587 176.600 0.001 0.000 1.290 44 E CA -0.145 56.258 56.400 0.004 0.000 1.545 44 E CB -0.292 29.422 29.700 0.022 0.000 1.379 44 E HN 0.217 nan 8.360 nan 0.000 0.437 45 C N 1.214 120.496 119.300 -0.030 0.000 2.351 45 C HA 0.401 4.855 4.460 -0.009 0.000 0.326 45 C C -0.199 174.751 174.990 -0.067 0.000 1.272 45 C CA -1.143 57.836 59.018 -0.065 0.000 1.650 45 C CB 0.648 28.303 27.740 -0.141 0.000 2.257 45 C HN 0.492 nan 8.230 nan 0.000 0.505 46 D N 2.683 123.046 120.400 -0.062 0.000 2.428 46 D HA 0.347 4.982 4.640 -0.009 0.000 0.221 46 D C -0.763 175.495 176.300 -0.070 0.000 1.123 46 D CA 0.144 54.116 54.000 -0.047 0.000 0.869 46 D CB 1.038 41.825 40.800 -0.021 0.000 1.032 46 D HN 0.347 nan 8.370 nan 0.000 0.506 47 V N 4.699 124.568 119.914 -0.074 0.000 2.398 47 V HA 0.391 4.505 4.120 -0.009 0.000 0.286 47 V C 0.153 176.224 176.094 -0.038 0.000 1.026 47 V CA -0.727 61.526 62.300 -0.078 0.000 0.868 47 V CB 1.737 33.497 31.823 -0.105 0.000 0.982 47 V HN 0.302 nan 8.190 nan 0.000 0.443 48 K N 2.662 123.066 120.400 0.006 0.000 2.502 48 K HA 0.398 4.713 4.320 -0.009 0.000 0.254 48 K C -1.069 175.580 176.600 0.081 0.000 0.947 48 K CA -0.628 55.663 56.287 0.006 0.000 0.834 48 K CB 2.148 34.651 32.500 0.005 0.000 1.112 48 K HN 0.761 nan 8.250 nan 0.000 0.427 49 D N 1.791 122.193 120.400 0.003 0.000 2.339 49 D HA 0.090 4.724 4.640 -0.009 0.000 0.241 49 D C -0.078 176.234 176.300 0.021 0.000 1.183 49 D CA -0.200 53.835 54.000 0.058 0.000 0.859 49 D CB 0.427 41.231 40.800 0.006 0.000 1.067 49 D HN 0.307 nan 8.370 nan 0.000 0.484 50 Y N 3.107 123.385 120.300 -0.037 0.000 2.465 50 Y HA 0.282 4.829 4.550 -0.006 0.000 0.311 50 Y C 1.727 177.600 175.900 -0.044 0.000 1.204 50 Y CA 0.404 58.482 58.100 -0.038 0.000 1.272 50 Y CB -0.301 38.139 38.460 -0.033 0.000 1.083 50 Y HN 0.670 nan 8.280 nan 0.000 0.508 51 G N 0.260 109.100 108.800 0.066 0.000 2.752 51 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.234 51 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.234 51 G C -0.956 173.952 174.900 0.013 0.000 1.367 51 G CA -0.580 44.530 45.100 0.017 0.000 0.879 51 G HN 0.180 nan 8.290 nan 0.000 0.563 52 D N 0.363 120.750 120.400 -0.021 0.000 2.225 52 D HA 0.468 5.103 4.640 -0.009 0.000 0.248 52 D C 0.978 177.191 176.300 -0.144 0.000 1.096 52 D CA -0.214 53.758 54.000 -0.047 0.000 0.863 52 D CB 1.169 41.953 40.800 -0.027 0.000 1.156 52 D HN 0.482 nan 8.370 nan 0.000 0.450 53 L N 3.914 124.979 121.223 -0.263 0.000 2.416 53 L HA 0.208 4.542 4.340 -0.009 0.000 0.272 53 L C -1.821 174.612 176.870 -0.727 0.000 1.161 53 L CA -1.374 53.159 54.840 -0.512 0.000 0.845 53 L CB 0.309 41.947 42.059 -0.701 0.000 1.119 53 L HN 0.123 nan 8.230 nan 0.000 0.464 54 P HA 0.181 nan 4.420 nan 0.000 0.291 54 P C -1.007 176.093 177.300 -0.333 0.000 1.378 54 P CA -0.375 62.527 63.100 -0.331 0.000 0.853 54 P CB 0.339 31.940 31.700 -0.165 0.000 1.002 55 F N 2.648 122.623 119.950 0.042 0.000 2.406 55 F HA 0.375 4.897 4.527 -0.008 0.000 0.358 55 F C 1.441 177.277 175.800 0.059 0.000 1.161 55 F CA -0.829 57.203 58.000 0.053 0.000 1.185 55 F CB -0.219 38.873 39.000 0.153 0.000 1.421 55 F HN 0.336 nan 8.300 nan 0.000 0.576 56 A N 2.177 125.095 122.820 0.165 0.000 2.587 56 A HA -0.070 4.244 4.320 -0.009 0.000 0.233 56 A C 0.602 178.263 177.584 0.128 0.000 1.049 56 A CA -0.163 51.938 52.037 0.107 0.000 0.754 56 A CB -0.011 19.024 19.000 0.057 0.000 0.977 56 A HN 0.623 nan 8.150 nan 0.000 0.509 57 D N 1.191 121.648 120.400 0.095 0.000 2.425 57 D HA 0.196 4.830 4.640 -0.009 0.000 0.247 57 D C -0.357 175.984 176.300 0.069 0.000 1.147 57 D CA 0.414 54.464 54.000 0.084 0.000 0.879 57 D CB 0.330 41.165 40.800 0.059 0.000 1.179 57 D HN 0.383 nan 8.370 nan 0.000 0.456 58 I N 6.287 126.900 120.570 0.073 0.000 2.620 58 I HA 0.115 4.280 4.170 -0.009 0.000 0.280 58 I C -1.543 174.605 176.117 0.052 0.000 1.143 58 I CA -1.800 59.535 61.300 0.059 0.000 1.163 58 I CB 1.400 39.438 38.000 0.063 0.000 1.461 58 I HN 0.198 nan 8.210 nan 0.000 0.530 59 P HA -0.157 nan 4.420 nan 0.000 0.216 59 P C 0.127 177.450 177.300 0.038 0.000 1.154 59 P CA 1.409 64.530 63.100 0.036 0.000 0.865 59 P CB 0.086 31.804 31.700 0.030 0.000 0.789 60 N N 1.011 119.736 118.700 0.040 0.000 2.558 60 N HA 0.094 4.829 4.740 -0.009 0.000 0.233 60 N C -0.645 174.898 175.510 0.055 0.000 1.038 60 N CA 0.152 53.228 53.050 0.044 0.000 0.934 60 N CB 0.363 38.874 38.487 0.040 0.000 1.175 60 N HN 0.005 nan 8.380 nan 0.000 0.512 61 D N 0.872 121.309 120.400 0.061 0.000 2.823 61 D HA 0.109 4.743 4.640 -0.009 0.000 0.255 61 D C -0.740 175.612 176.300 0.086 0.000 1.257 61 D CA -0.164 53.883 54.000 0.079 0.000 0.803 61 D CB 0.424 41.273 40.800 0.082 0.000 1.384 61 D HN 0.050 nan 8.370 nan 0.000 0.541 62 S N 1.559 117.312 115.700 0.087 0.000 2.592 62 S HA 0.468 4.933 4.470 -0.009 0.000 0.271 62 S C -2.206 172.466 174.600 0.120 0.000 1.326 62 S CA -0.795 57.457 58.200 0.087 0.000 1.024 62 S CB 0.996 64.241 63.200 0.075 0.000 0.921 62 S HN 0.311 nan 8.310 nan 0.000 0.527 63 P HA 0.060 nan 4.420 nan 0.000 0.266 63 P C -0.857 176.552 177.300 0.183 0.000 1.193 63 P CA -0.084 63.097 63.100 0.134 0.000 0.770 63 P CB 0.227 31.974 31.700 0.077 0.000 0.836 64 F N 3.917 123.911 119.950 0.072 0.000 2.313 64 F HA 0.224 4.746 4.527 -0.009 0.000 0.369 64 F C 1.061 176.889 175.800 0.047 0.000 1.109 64 F CA 0.074 58.114 58.000 0.067 0.000 1.132 64 F CB -0.264 38.791 39.000 0.090 0.000 1.291 64 F HN 0.533 nan 8.300 nan 0.000 0.496 65 Q N 2.451 122.024 119.800 -0.379 0.000 1.748 65 Q HA -0.366 3.969 4.340 -0.009 0.000 0.350 65 Q C 0.812 176.737 176.000 -0.126 0.000 0.773 65 Q CA 1.867 57.470 55.803 -0.332 0.000 0.909 65 Q CB -1.311 27.116 28.738 -0.519 0.000 3.006 65 Q HN 0.707 nan 8.270 nan 0.000 0.690 66 I N 1.008 121.524 120.570 -0.090 0.000 3.030 66 I HA 0.081 4.245 4.170 -0.009 0.000 0.270 66 I C 0.376 176.518 176.117 0.041 0.000 1.211 66 I CA 0.738 62.028 61.300 -0.017 0.000 1.479 66 I CB 0.607 38.597 38.000 -0.017 0.000 1.105 66 I HN 0.246 nan 8.210 nan 0.000 0.447 67 V N 3.466 123.433 119.914 0.087 0.000 2.540 67 V HA 0.004 4.118 4.120 -0.009 0.000 0.297 67 V C 0.406 176.599 176.094 0.165 0.000 1.024 67 V CA -0.006 62.390 62.300 0.159 0.000 1.105 67 V CB -0.475 31.507 31.823 0.265 0.000 0.938 67 V HN 0.217 nan 8.190 nan 0.000 0.482 68 K N 4.619 125.101 120.400 0.137 0.000 2.156 68 K HA 0.396 4.710 4.320 -0.009 0.000 0.271 68 K C 0.410 177.097 176.600 0.144 0.000 0.995 68 K CA -0.667 55.691 56.287 0.119 0.000 0.890 68 K CB 0.579 33.121 32.500 0.070 0.000 1.073 68 K HN 0.711 nan 8.250 nan 0.000 0.454 69 N N 1.268 120.049 118.700 0.135 0.000 2.727 69 N HA -0.139 4.596 4.740 -0.009 0.000 0.249 69 N C -1.913 173.724 175.510 0.211 0.000 1.048 69 N CA 0.461 53.599 53.050 0.146 0.000 0.714 69 N CB -1.103 37.451 38.487 0.112 0.000 0.959 69 N HN 0.560 nan 8.380 nan 0.000 0.544 70 P HA -0.182 nan 4.420 nan 0.000 0.216 70 P C 1.315 178.761 177.300 0.244 0.000 1.150 70 P CA 1.345 64.672 63.100 0.378 0.000 0.837 70 P CB 0.147 32.071 31.700 0.373 0.000 0.786 71 R N 0.542 121.122 120.500 0.134 0.000 2.075 71 R HA -0.049 4.286 4.340 -0.009 0.000 0.232 71 R C 2.819 179.106 176.300 -0.020 0.000 1.126 71 R CA 1.968 58.085 56.100 0.028 0.000 0.963 71 R CB -0.952 29.378 30.300 0.050 0.000 0.858 71 R HN 0.336 nan 8.270 nan 0.000 0.435 72 S N 0.495 116.236 115.700 0.067 0.000 2.383 72 S HA -0.064 4.400 4.470 -0.009 0.000 0.227 72 S C 2.182 176.792 174.600 0.016 0.000 1.026 72 S CA 0.984 59.248 58.200 0.106 0.000 0.981 72 S CB -0.478 62.866 63.200 0.241 0.000 0.818 72 S HN 0.031 nan 8.310 nan 0.000 0.472 73 V N 2.504 122.483 119.914 0.107 0.000 2.307 73 V HA -0.026 4.089 4.120 -0.009 0.000 0.245 73 V C 2.908 178.781 176.094 -0.367 0.000 1.045 73 V CA 1.893 64.174 62.300 -0.030 0.000 1.024 73 V CB -1.629 30.373 31.823 0.298 0.000 0.651 73 V HN 0.632 nan 8.190 nan 0.000 0.449 74 G N -0.228 108.170 108.800 -0.671 0.000 2.432 74 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.219 74 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.219 74 G C 1.599 176.214 174.900 -0.475 0.000 1.135 74 G CA 1.246 45.618 45.100 -1.213 0.000 0.767 74 G HN 0.473 nan 8.290 nan 0.000 0.550 75 K N 1.081 121.245 120.400 -0.393 0.000 2.062 75 K HA 0.256 4.571 4.320 -0.009 0.000 0.205 75 K C 2.678 179.056 176.600 -0.371 0.000 1.051 75 K CA 1.405 57.494 56.287 -0.331 0.000 0.941 75 K CB -0.651 31.737 32.500 -0.186 0.000 0.719 75 K HN 0.126 nan 8.250 nan 0.000 0.440 76 A N -0.066 122.439 122.820 -0.524 0.000 1.902 76 A HA -0.130 4.184 4.320 -0.009 0.000 0.217 76 A C 2.320 179.622 177.584 -0.469 0.000 1.181 76 A CA 2.193 53.782 52.037 -0.746 0.000 0.623 76 A CB -0.889 16.941 19.000 -1.950 0.000 0.818 76 A HN 0.359 nan 8.150 nan 0.000 0.443 77 S N -1.097 114.359 115.700 -0.406 0.000 2.387 77 S HA -0.128 4.337 4.470 -0.009 0.000 0.226 77 S C 1.975 176.357 174.600 -0.364 0.000 1.026 77 S CA 1.236 59.341 58.200 -0.158 0.000 0.972 77 S CB -0.202 63.085 63.200 0.146 0.000 0.814 77 S HN 0.748 nan 8.310 nan 0.000 0.477 78 E N 1.100 120.807 120.200 -0.822 0.000 2.051 78 E HA -0.221 4.124 4.350 -0.009 0.000 0.192 78 E C 2.070 178.256 176.600 -0.690 0.000 0.991 78 E CA 1.201 56.694 56.400 -1.513 0.000 0.799 78 E CB -0.092 28.637 29.700 -1.619 0.000 0.748 78 E HN 0.558 nan 8.360 nan 0.000 0.449 79 Q N 0.066 119.634 119.800 -0.386 0.000 2.050 79 Q HA -0.179 4.155 4.340 -0.009 0.000 0.202 79 Q C 2.413 178.356 176.000 -0.096 0.000 0.980 79 Q CA 1.294 56.994 55.803 -0.171 0.000 0.840 79 Q CB -0.236 28.498 28.738 -0.007 0.000 0.898 79 Q HN 0.293 nan 8.270 nan 0.000 0.424 80 L N 0.970 122.175 121.223 -0.029 0.000 2.083 80 L HA -0.116 4.218 4.340 -0.009 0.000 0.209 80 L C 2.174 179.037 176.870 -0.011 0.000 1.083 80 L CA 2.064 56.921 54.840 0.029 0.000 0.752 80 L CB -0.892 41.215 42.059 0.080 0.000 0.899 80 L HN 0.128 nan 8.230 nan 0.000 0.433 81 A N -0.350 122.431 122.820 -0.064 0.000 1.908 81 A HA -0.102 4.212 4.320 -0.009 0.000 0.218 81 A C 2.369 179.940 177.584 -0.022 0.000 1.181 81 A CA 1.686 53.720 52.037 -0.005 0.000 0.627 81 A CB -1.628 17.367 19.000 -0.008 0.000 0.818 81 A HN 0.538 nan 8.150 nan 0.000 0.445 82 G N -0.074 108.675 108.800 -0.085 0.000 2.418 82 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.217 82 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.217 82 G C 1.572 176.450 174.900 -0.037 0.000 1.158 82 G CA 1.132 46.196 45.100 -0.059 0.000 0.771 82 G HN 0.459 nan 8.290 nan 0.000 0.545 83 K N 0.568 120.943 120.400 -0.042 0.000 2.026 83 K HA 0.008 4.322 4.320 -0.009 0.000 0.208 83 K C 2.574 179.119 176.600 -0.092 0.000 1.048 83 K CA 0.762 57.020 56.287 -0.048 0.000 0.929 83 K CB -1.232 31.244 32.500 -0.040 0.000 0.713 83 K HN 0.281 nan 8.250 nan 0.000 0.439 84 V N 1.997 121.878 119.914 -0.055 0.000 2.343 84 V HA -0.227 3.887 4.120 -0.009 0.000 0.247 84 V C 2.540 178.612 176.094 -0.038 0.000 1.051 84 V CA 1.953 64.220 62.300 -0.055 0.000 1.036 84 V CB -0.901 30.942 31.823 0.033 0.000 0.654 84 V HN 0.315 nan 8.190 nan 0.000 0.451 85 A N 0.099 122.921 122.820 0.004 0.000 1.940 85 A HA -0.270 4.045 4.320 -0.009 0.000 0.219 85 A C 2.186 179.766 177.584 -0.008 0.000 1.176 85 A CA 2.149 54.197 52.037 0.019 0.000 0.631 85 A CB -0.478 18.538 19.000 0.027 0.000 0.814 85 A HN 0.605 nan 8.150 nan 0.000 0.446 86 E N 0.076 120.261 120.200 -0.026 0.000 2.017 86 E HA -0.136 4.208 4.350 -0.009 0.000 0.193 86 E C 1.902 178.479 176.600 -0.040 0.000 0.997 86 E CA 1.774 58.167 56.400 -0.011 0.000 0.804 86 E CB -0.886 28.824 29.700 0.018 0.000 0.757 86 E HN 0.266 nan 8.360 nan 0.000 0.448 87 V N 0.460 120.257 119.914 -0.195 0.000 2.469 87 V HA -0.208 3.906 4.120 -0.009 0.000 0.251 87 V C 1.877 177.914 176.094 -0.094 0.000 1.064 87 V CA 2.083 64.206 62.300 -0.296 0.000 1.066 87 V CB -0.389 31.052 31.823 -0.636 0.000 0.667 87 V HN 0.182 nan 8.190 nan 0.000 0.461 88 K N 0.206 120.576 120.400 -0.050 0.000 2.097 88 K HA -0.098 4.216 4.320 -0.009 0.000 0.205 88 K C 2.115 178.751 176.600 0.060 0.000 1.050 88 K CA 1.359 57.670 56.287 0.042 0.000 0.938 88 K CB -0.404 32.156 32.500 0.100 0.000 0.718 88 K HN 0.461 nan 8.250 nan 0.000 0.442 89 K N 0.783 121.197 120.400 0.023 0.000 2.365 89 K HA 0.009 4.323 4.320 -0.009 0.000 0.199 89 K C 1.011 177.637 176.600 0.044 0.000 1.045 89 K CA 0.461 56.761 56.287 0.022 0.000 0.962 89 K CB 0.116 32.624 32.500 0.013 0.000 0.759 89 K HN 0.075 nan 8.250 nan 0.000 0.469 90 N N 0.087 118.821 118.700 0.057 0.000 2.322 90 N HA 0.009 4.744 4.740 -0.009 0.000 0.194 90 N C 0.492 176.046 175.510 0.073 0.000 1.126 90 N CA 0.738 53.835 53.050 0.078 0.000 0.845 90 N CB 1.110 39.680 38.487 0.138 0.000 0.976 90 N HN 0.290 nan 8.380 nan 0.000 0.475 91 G N 1.189 110.033 108.800 0.073 0.000 2.176 91 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.252 91 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.252 91 G C 0.038 174.977 174.900 0.065 0.000 1.024 91 G CA 0.018 45.164 45.100 0.077 0.000 0.755 91 G HN 0.334 nan 8.290 nan 0.000 0.507 92 R N -1.028 119.504 120.500 0.053 0.000 2.778 92 R HA 0.664 4.999 4.340 -0.009 0.000 0.277 92 R C 0.309 176.613 176.300 0.006 0.000 0.977 92 R CA -1.105 55.014 56.100 0.030 0.000 0.950 92 R CB 1.488 31.805 30.300 0.029 0.000 1.165 92 R HN 0.195 nan 8.270 nan 0.000 0.474 93 I N 2.244 122.828 120.570 0.023 0.000 2.396 93 I HA 0.022 4.187 4.170 -0.009 0.000 0.289 93 I C 0.438 176.552 176.117 -0.005 0.000 1.056 93 I CA 0.028 61.349 61.300 0.035 0.000 1.365 93 I CB 1.063 39.184 38.000 0.201 0.000 1.407 93 I HN 0.642 nan 8.210 nan 0.000 0.509 94 S N 7.719 123.370 115.700 -0.082 0.000 2.510 94 S HA 0.350 4.815 4.470 -0.009 0.000 0.279 94 S C -0.419 174.169 174.600 -0.021 0.000 1.284 94 S CA -0.748 57.394 58.200 -0.096 0.000 1.059 94 S CB 1.185 64.306 63.200 -0.132 0.000 0.901 94 S HN 0.584 nan 8.310 nan 0.000 0.491 95 L N 4.422 125.644 121.223 -0.002 0.000 2.324 95 L HA 0.439 4.774 4.340 -0.009 0.000 0.274 95 L C -1.210 175.677 176.870 0.029 0.000 1.012 95 L CA -0.781 54.091 54.840 0.054 0.000 0.859 95 L CB 1.038 43.139 42.059 0.070 0.000 1.224 95 L HN 0.607 nan 8.230 nan 0.000 0.429 96 V N 6.310 126.246 119.914 0.036 0.000 2.339 96 V HA 0.203 4.318 4.120 -0.009 0.000 0.261 96 V C 0.481 176.613 176.094 0.063 0.000 1.058 96 V CA -0.300 62.034 62.300 0.058 0.000 0.897 96 V CB 1.058 32.934 31.823 0.088 0.000 1.052 96 V HN 0.566 nan 8.190 nan 0.000 0.480 97 L N 5.679 126.941 121.223 0.065 0.000 2.325 97 L HA 0.557 4.892 4.340 -0.009 0.000 0.284 97 L C 0.988 177.914 176.870 0.093 0.000 1.089 97 L CA 0.246 55.123 54.840 0.063 0.000 0.836 97 L CB 0.458 42.550 42.059 0.054 0.000 1.184 97 L HN 0.722 nan 8.230 nan 0.000 0.444 98 G N 1.739 110.592 108.800 0.089 0.000 3.075 98 G HA2 0.690 4.644 3.960 -0.009 0.000 0.253 98 G HA3 0.690 4.644 3.960 -0.009 0.000 0.253 98 G C 0.058 175.030 174.900 0.121 0.000 1.353 98 G CA 0.062 45.237 45.100 0.125 0.000 1.051 98 G HN 0.604 nan 8.290 nan 0.000 0.553 99 G N -0.844 108.048 108.800 0.153 0.000 3.441 99 G HA2 0.436 4.391 3.960 -0.009 0.000 0.195 99 G HA3 0.436 4.391 3.960 -0.009 0.000 0.195 99 G C -0.227 174.756 174.900 0.138 0.000 1.633 99 G CA 0.446 45.625 45.100 0.132 0.000 0.895 99 G HN 0.840 nan 8.290 nan 0.000 0.654 100 D N -2.182 118.320 120.400 0.171 0.000 2.360 100 D HA 0.088 4.722 4.640 -0.009 0.000 0.242 100 D C 0.750 177.234 176.300 0.307 0.000 1.184 100 D CA -0.215 53.927 54.000 0.237 0.000 0.930 100 D CB 0.704 41.634 40.800 0.216 0.000 1.161 100 D HN 0.495 nan 8.370 nan 0.000 0.447 101 H N -0.860 118.358 119.070 0.247 0.000 2.567 101 H HA -0.074 4.477 4.556 -0.010 0.000 0.276 101 H C 1.632 177.117 175.328 0.262 0.000 1.016 101 H CA 0.463 56.636 56.048 0.208 0.000 1.186 101 H CB 0.384 30.257 29.762 0.185 0.000 1.351 101 H HN 0.522 nan 8.280 nan 0.000 0.605 102 S N 0.011 115.953 115.700 0.403 0.000 2.442 102 S HA -0.127 4.338 4.470 -0.009 0.000 0.236 102 S C 1.905 176.640 174.600 0.225 0.000 1.007 102 S CA 0.575 58.956 58.200 0.301 0.000 0.965 102 S CB -0.408 62.972 63.200 0.301 0.000 0.773 102 S HN 0.423 nan 8.310 nan 0.000 0.504 103 L N 1.063 122.418 121.223 0.220 0.000 2.353 103 L HA 0.020 4.354 4.340 -0.009 0.000 0.220 103 L C 2.981 179.970 176.870 0.198 0.000 1.133 103 L CA 0.762 55.683 54.840 0.135 0.000 0.798 103 L CB -0.728 41.407 42.059 0.127 0.000 0.922 103 L HN 0.475 nan 8.230 nan 0.000 0.445 104 A N 0.485 123.471 122.820 0.276 0.000 2.019 104 A HA -0.178 4.137 4.320 -0.009 0.000 0.219 104 A C 2.201 179.931 177.584 0.244 0.000 1.164 104 A CA 1.352 53.559 52.037 0.284 0.000 0.644 104 A CB -0.555 18.621 19.000 0.294 0.000 0.805 104 A HN 0.394 nan 8.150 nan 0.000 0.449 105 I N -0.444 120.260 120.570 0.222 0.000 2.163 105 I HA -0.234 3.930 4.170 -0.009 0.000 0.243 105 I C 2.656 178.934 176.117 0.269 0.000 1.085 105 I CA 1.372 62.792 61.300 0.199 0.000 1.347 105 I CB -0.599 37.487 38.000 0.144 0.000 1.044 105 I HN 0.393 nan 8.210 nan 0.000 0.408 106 G N -0.823 108.146 108.800 0.281 0.000 2.408 106 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.215 106 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.215 106 G C 1.746 176.769 174.900 0.206 0.000 1.156 106 G CA 0.810 46.081 45.100 0.286 0.000 0.793 106 G HN 0.348 nan 8.290 nan 0.000 0.535 107 S N 0.194 116.010 115.700 0.193 0.000 2.356 107 S HA -0.029 4.436 4.470 -0.009 0.000 0.223 107 S C 2.377 177.100 174.600 0.206 0.000 1.032 107 S CA 0.961 59.294 58.200 0.221 0.000 1.005 107 S CB -0.257 63.115 63.200 0.288 0.000 0.867 107 S HN 0.343 nan 8.310 nan 0.000 0.449 108 I N 0.806 121.414 120.570 0.064 0.000 2.439 108 I HA -0.088 4.077 4.170 -0.009 0.000 0.251 108 I C 2.521 178.669 176.117 0.053 0.000 1.139 108 I CA 0.733 61.958 61.300 -0.125 0.000 1.438 108 I CB -0.402 37.485 38.000 -0.189 0.000 1.085 108 I HN 0.267 nan 8.210 nan 0.000 0.427 109 S N 0.921 116.703 115.700 0.137 0.000 2.356 109 S HA -0.121 4.344 4.470 -0.009 0.000 0.223 109 S C 2.129 176.842 174.600 0.188 0.000 1.032 109 S CA 1.558 59.866 58.200 0.180 0.000 1.005 109 S CB -0.648 62.743 63.200 0.320 0.000 0.867 109 S HN 0.622 nan 8.310 nan 0.000 0.449 110 G N -0.010 108.908 108.800 0.198 0.000 2.422 110 G HA2 -0.214 3.740 3.960 -0.009 0.000 0.218 110 G HA3 -0.214 3.740 3.960 -0.009 0.000 0.218 110 G C 1.126 176.146 174.900 0.200 0.000 1.140 110 G CA 0.870 46.067 45.100 0.162 0.000 0.775 110 G HN 0.668 nan 8.290 nan 0.000 0.545 111 H N 0.440 119.579 119.070 0.115 0.000 2.326 111 H HA 0.084 4.635 4.556 -0.009 0.000 0.301 111 H C 2.761 178.173 175.328 0.141 0.000 1.081 111 H CA 0.837 56.979 56.048 0.157 0.000 1.334 111 H CB 0.114 30.009 29.762 0.221 0.000 1.385 111 H HN 0.327 nan 8.280 nan 0.000 0.504 112 A N 0.958 123.853 122.820 0.124 0.000 2.125 112 A HA -0.121 4.194 4.320 -0.009 0.000 0.219 112 A C 2.331 179.947 177.584 0.053 0.000 1.156 112 A CA 0.903 52.955 52.037 0.025 0.000 0.671 112 A CB -0.372 18.625 19.000 -0.005 0.000 0.794 112 A HN 0.462 nan 8.150 nan 0.000 0.459 113 R N -0.872 119.676 120.500 0.079 0.000 2.075 113 R HA -0.058 4.276 4.340 -0.009 0.000 0.232 113 R C 1.789 178.089 176.300 -0.001 0.000 1.126 113 R CA 1.565 57.694 56.100 0.048 0.000 0.963 113 R CB -0.296 30.042 30.300 0.063 0.000 0.858 113 R HN 0.415 nan 8.270 nan 0.000 0.435 114 V N -0.384 119.518 119.914 -0.021 0.000 2.725 114 V HA -0.054 4.061 4.120 -0.009 0.000 0.247 114 V C 0.586 176.427 176.094 -0.422 0.000 1.058 114 V CA 1.013 63.188 62.300 -0.209 0.000 1.080 114 V CB -0.183 31.499 31.823 -0.234 0.000 0.713 114 V HN 0.319 nan 8.190 nan 0.000 0.465 115 H N 0.633 119.756 119.070 0.089 0.000 2.380 115 H HA 0.248 4.798 4.556 -0.010 0.000 0.231 115 H C -1.880 173.428 175.328 -0.034 0.000 1.415 115 H CA -1.651 54.420 56.048 0.038 0.000 1.433 115 H CB 0.900 30.706 29.762 0.073 0.000 1.544 115 H HN 0.248 nan 8.280 nan 0.000 0.503 116 P HA -0.142 nan 4.420 nan 0.000 0.223 116 P C 0.698 177.999 177.300 0.003 0.000 1.144 116 P CA 1.090 64.198 63.100 0.014 0.000 0.783 116 P CB 0.324 32.030 31.700 0.010 0.000 0.771 117 D N -0.141 120.272 120.400 0.021 0.000 2.358 117 D HA 0.015 4.649 4.640 -0.009 0.000 0.224 117 D C 1.071 177.360 176.300 -0.018 0.000 1.123 117 D CA -0.410 53.592 54.000 0.003 0.000 0.833 117 D CB -1.014 39.796 40.800 0.016 0.000 0.946 117 D HN 0.254 nan 8.370 nan 0.000 0.505 118 L N -1.343 119.849 121.223 -0.053 0.000 2.467 118 L HA 0.604 4.939 4.340 -0.009 0.000 0.270 118 L C 0.220 177.064 176.870 -0.043 0.000 1.205 118 L CA -0.418 54.366 54.840 -0.094 0.000 0.828 118 L CB 0.792 42.675 42.059 -0.293 0.000 1.101 118 L HN -0.067 nan 8.230 nan 0.000 0.479 119 G N 2.345 111.144 108.800 -0.001 0.000 2.452 119 G HA2 0.575 4.529 3.960 -0.009 0.000 0.324 119 G HA3 0.575 4.529 3.960 -0.009 0.000 0.324 119 G C -1.041 173.914 174.900 0.091 0.000 1.214 119 G CA -0.560 44.562 45.100 0.036 0.000 0.947 119 G HN 0.571 nan 8.290 nan 0.000 0.478 120 V N 2.554 122.532 119.914 0.106 0.000 2.459 120 V HA 0.472 4.586 4.120 -0.009 0.000 0.295 120 V C -0.170 176.026 176.094 0.169 0.000 1.029 120 V CA -0.611 61.794 62.300 0.175 0.000 0.874 120 V CB 1.624 33.550 31.823 0.172 0.000 0.985 120 V HN 0.614 nan 8.190 nan 0.000 0.438 121 I N 4.173 124.866 120.570 0.204 0.000 2.382 121 I HA 0.327 4.492 4.170 -0.009 0.000 0.286 121 I C -0.907 175.357 176.117 0.245 0.000 1.002 121 I CA -0.245 61.165 61.300 0.184 0.000 1.135 121 I CB 1.425 39.508 38.000 0.139 0.000 1.288 121 I HN 0.647 nan 8.210 nan 0.000 0.448 122 W N 8.218 129.521 121.300 0.005 0.000 2.299 122 W HA 0.478 5.132 4.660 -0.009 0.000 0.319 122 W C -1.495 175.082 176.519 0.096 0.000 1.008 122 W CA -0.552 56.822 57.345 0.049 0.000 1.384 122 W CB 1.494 30.898 29.460 -0.095 0.000 1.220 122 W HN 0.088 nan 8.180 nan 0.000 0.402 123 V N 6.957 126.878 119.914 0.012 0.000 2.406 123 V HA 0.311 4.426 4.120 -0.009 0.000 0.272 123 V C -0.054 175.950 176.094 -0.150 0.000 1.043 123 V CA 0.305 62.509 62.300 -0.160 0.000 0.915 123 V CB 1.169 32.584 31.823 -0.679 0.000 0.988 123 V HN 0.457 nan 8.190 nan 0.000 0.466 124 D N 2.970 123.417 120.400 0.079 0.000 2.720 124 D HA 0.386 5.021 4.640 -0.009 0.000 0.239 124 D C 0.325 176.680 176.300 0.093 0.000 1.218 124 D CA 0.020 54.117 54.000 0.162 0.000 0.748 124 D CB 2.326 43.445 40.800 0.532 0.000 1.387 124 D HN 0.422 nan 8.370 nan 0.000 0.438 125 A N 1.333 124.141 122.820 -0.019 0.000 2.123 125 A HA 0.127 4.442 4.320 -0.009 0.000 0.214 125 A C 0.254 177.559 177.584 -0.465 0.000 1.152 125 A CA 1.106 52.981 52.037 -0.271 0.000 0.728 125 A CB -0.296 18.456 19.000 -0.413 0.000 0.814 125 A HN 0.536 nan 8.150 nan 0.000 0.464 126 H N -2.771 116.347 119.070 0.080 0.000 2.771 126 H HA 0.444 4.994 4.556 -0.010 0.000 0.367 126 H C 1.183 176.507 175.328 -0.007 0.000 1.172 126 H CA 0.054 56.113 56.048 0.018 0.000 1.186 126 H CB 1.185 30.965 29.762 0.031 0.000 1.790 126 H HN 0.089 nan 8.280 nan 0.000 0.556 127 T N -2.915 111.577 114.554 -0.103 0.000 3.054 127 T HA -0.010 4.334 4.350 -0.009 0.000 0.259 127 T C 0.108 174.676 174.700 -0.220 0.000 1.092 127 T CA 0.357 62.162 62.100 -0.493 0.000 1.121 127 T CB -0.212 68.232 68.868 -0.706 0.000 0.912 127 T HN 0.655 nan 8.240 nan 0.000 0.489 128 D N 0.369 120.752 120.400 -0.028 0.000 2.701 128 D HA -0.149 4.486 4.640 -0.009 0.000 0.235 128 D C 0.073 176.316 176.300 -0.094 0.000 1.155 128 D CA 0.387 54.386 54.000 -0.000 0.000 0.649 128 D CB -1.597 39.308 40.800 0.174 0.000 1.050 128 D HN 0.584 nan 8.370 nan 0.000 0.425 129 I N -0.798 119.709 120.570 -0.104 0.000 3.856 129 I HA 0.019 4.183 4.170 -0.009 0.000 0.330 129 I C 0.302 176.384 176.117 -0.059 0.000 1.546 129 I CA -0.302 60.941 61.300 -0.096 0.000 1.132 129 I CB 0.122 38.056 38.000 -0.110 0.000 1.157 129 I HN -0.111 nan 8.210 nan 0.000 0.440 130 N N 1.828 120.511 118.700 -0.028 0.000 2.453 130 N HA 0.106 4.841 4.740 -0.009 0.000 0.253 130 N C 0.198 175.690 175.510 -0.030 0.000 1.252 130 N CA 0.472 53.511 53.050 -0.017 0.000 0.917 130 N CB 1.099 39.591 38.487 0.009 0.000 1.117 130 N HN 0.259 nan 8.380 nan 0.000 0.442 131 T N -1.518 113.001 114.554 -0.057 0.000 2.897 131 T HA 0.389 4.734 4.350 -0.009 0.000 0.278 131 T C -1.967 172.690 174.700 -0.073 0.000 0.981 131 T CA -1.686 60.340 62.100 -0.122 0.000 0.973 131 T CB 1.693 70.481 68.868 -0.134 0.000 1.092 131 T HN 0.138 nan 8.240 nan 0.000 0.543 132 P HA 0.136 nan 4.420 nan 0.000 0.228 132 P C 1.044 178.345 177.300 0.001 0.000 1.151 132 P CA 0.694 63.798 63.100 0.006 0.000 0.770 132 P CB -0.052 31.680 31.700 0.053 0.000 0.786 133 L N -2.160 119.043 121.223 -0.034 0.000 2.463 133 L HA 0.083 4.418 4.340 -0.009 0.000 0.219 133 L C 2.072 178.919 176.870 -0.038 0.000 1.088 133 L CA 1.277 56.094 54.840 -0.038 0.000 0.849 133 L CB -0.909 41.123 42.059 -0.046 0.000 1.012 133 L HN 0.058 nan 8.230 nan 0.000 0.468 134 T N -4.980 109.553 114.554 -0.035 0.000 3.037 134 T HA -0.017 4.327 4.350 -0.009 0.000 0.252 134 T C 1.112 175.804 174.700 -0.014 0.000 1.073 134 T CA 0.091 62.174 62.100 -0.029 0.000 1.091 134 T CB -0.176 68.676 68.868 -0.026 0.000 0.935 134 T HN 0.064 nan 8.240 nan 0.000 0.488 135 T N 1.520 116.073 114.554 -0.002 0.000 2.940 135 T HA 0.187 4.532 4.350 -0.009 0.000 0.309 135 T C 0.961 175.667 174.700 0.011 0.000 1.056 135 T CA 0.477 62.587 62.100 0.016 0.000 1.137 135 T CB 0.621 69.514 68.868 0.043 0.000 0.976 135 T HN 0.313 nan 8.240 nan 0.000 0.547 136 T N 2.508 117.071 114.554 0.015 0.000 3.000 136 T HA 0.052 4.397 4.350 -0.009 0.000 0.248 136 T C 2.203 176.915 174.700 0.020 0.000 1.034 136 T CA 0.601 62.707 62.100 0.010 0.000 1.060 136 T CB 0.029 68.900 68.868 0.006 0.000 0.983 136 T HN 0.748 nan 8.240 nan 0.000 0.482 137 S N 0.595 116.316 115.700 0.035 0.000 2.439 137 S HA 0.331 4.795 4.470 -0.009 0.000 0.224 137 S C 2.086 176.716 174.600 0.050 0.000 1.029 137 S CA 0.950 59.177 58.200 0.044 0.000 0.946 137 S CB -0.289 62.949 63.200 0.064 0.000 0.797 137 S HN 0.635 nan 8.310 nan 0.000 0.504 138 G N 1.631 110.468 108.800 0.062 0.000 2.179 138 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.260 138 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.260 138 G C -0.243 174.715 174.900 0.098 0.000 0.977 138 G CA 0.067 45.212 45.100 0.075 0.000 0.641 138 G HN 0.556 nan 8.290 nan 0.000 0.533 139 N N 0.631 119.395 118.700 0.107 0.000 2.442 139 N HA 0.371 5.106 4.740 -0.009 0.000 0.265 139 N C 1.549 177.189 175.510 0.217 0.000 1.138 139 N CA -0.189 52.931 53.050 0.116 0.000 0.956 139 N CB 1.237 39.772 38.487 0.079 0.000 1.067 139 N HN 0.217 nan 8.380 nan 0.000 0.474 140 L N 1.645 122.985 121.223 0.195 0.000 2.362 140 L HA -0.149 4.185 4.340 -0.009 0.000 0.219 140 L C 1.936 178.987 176.870 0.302 0.000 1.134 140 L CA 0.889 55.865 54.840 0.227 0.000 0.807 140 L CB -0.414 41.772 42.059 0.212 0.000 0.927 140 L HN 0.723 nan 8.230 nan 0.000 0.447 141 H N -2.726 116.436 119.070 0.153 0.000 2.559 141 H HA 0.040 4.590 4.556 -0.010 0.000 0.273 141 H C 1.637 177.069 175.328 0.174 0.000 1.000 141 H CA 0.448 56.608 56.048 0.187 0.000 1.195 141 H CB 0.006 29.877 29.762 0.182 0.000 1.368 141 H HN 0.203 nan 8.280 nan 0.000 0.592 142 G N 0.062 108.993 108.800 0.219 0.000 3.575 142 G HA2 0.085 4.040 3.960 -0.009 0.000 0.273 142 G HA3 0.085 4.040 3.960 -0.009 0.000 0.273 142 G C 0.665 175.620 174.900 0.091 0.000 1.053 142 G CA -0.290 44.837 45.100 0.045 0.000 0.803 142 G HN 0.466 nan 8.290 nan 0.000 0.528 143 Q N -0.249 119.643 119.800 0.154 0.000 2.113 143 Q HA 0.090 4.425 4.340 -0.009 0.000 0.225 143 Q C -1.082 175.060 176.000 0.237 0.000 0.786 143 Q CA -0.613 55.295 55.803 0.174 0.000 0.989 143 Q CB 0.962 29.852 28.738 0.254 0.000 1.174 143 Q HN 0.250 nan 8.270 nan 0.000 0.470 144 P HA -0.222 nan 4.420 nan 0.000 0.217 144 P C 1.403 178.789 177.300 0.144 0.000 1.158 144 P CA 1.390 64.607 63.100 0.196 0.000 0.887 144 P CB 0.069 31.925 31.700 0.261 0.000 0.792 145 V N 1.185 121.065 119.914 -0.058 0.000 2.490 145 V HA -0.219 3.896 4.120 -0.009 0.000 0.250 145 V C 3.020 179.079 176.094 -0.058 0.000 1.061 145 V CA 2.373 64.567 62.300 -0.177 0.000 1.064 145 V CB -1.825 29.751 31.823 -0.412 0.000 0.670 145 V HN 0.325 nan 8.190 nan 0.000 0.461 146 S N -0.039 115.652 115.700 -0.016 0.000 2.399 146 S HA -0.159 4.305 4.470 -0.009 0.000 0.231 146 S C 1.803 176.321 174.600 -0.137 0.000 1.022 146 S CA 1.402 59.545 58.200 -0.095 0.000 0.983 146 S CB -0.694 62.411 63.200 -0.159 0.000 0.803 146 S HN 0.494 nan 8.310 nan 0.000 0.480 147 F N 1.360 121.239 119.950 -0.118 0.000 2.456 147 F HA 0.367 4.888 4.527 -0.009 0.000 0.298 147 F C 1.892 177.624 175.800 -0.113 0.000 1.104 147 F CA 0.440 58.359 58.000 -0.135 0.000 1.435 147 F CB -0.223 38.689 39.000 -0.146 0.000 1.078 147 F HN 0.172 nan 8.300 nan 0.000 0.546 148 L N -0.717 120.561 121.223 0.091 0.000 2.477 148 L HA 0.084 4.418 4.340 -0.009 0.000 0.220 148 L C 0.373 177.231 176.870 -0.020 0.000 1.106 148 L CA 0.139 54.995 54.840 0.026 0.000 0.851 148 L CB -0.160 41.915 42.059 0.027 0.000 0.994 148 L HN -0.058 nan 8.230 nan 0.000 0.462 149 L N 0.733 121.930 121.223 -0.043 0.000 2.281 149 L HA 0.118 4.453 4.340 -0.009 0.000 0.285 149 L C 1.238 178.073 176.870 -0.057 0.000 1.074 149 L CA -0.094 54.713 54.840 -0.055 0.000 0.817 149 L CB 1.207 43.226 42.059 -0.067 0.000 1.168 149 L HN 0.068 nan 8.230 nan 0.000 0.434 150 K N 1.885 122.257 120.400 -0.046 0.000 2.103 150 K HA -0.199 4.116 4.320 -0.009 0.000 0.207 150 K C 1.348 177.919 176.600 -0.049 0.000 1.048 150 K CA 1.480 57.740 56.287 -0.044 0.000 0.930 150 K CB 0.105 32.585 32.500 -0.035 0.000 0.716 150 K HN 0.545 nan 8.250 nan 0.000 0.444 151 E N 0.413 120.584 120.200 -0.048 0.000 2.268 151 E HA -0.114 4.231 4.350 -0.009 0.000 0.195 151 E C 0.911 177.477 176.600 -0.056 0.000 0.995 151 E CA 0.599 56.970 56.400 -0.048 0.000 0.836 151 E CB 0.101 29.773 29.700 -0.047 0.000 0.763 151 E HN 0.031 nan 8.360 nan 0.000 0.491 152 L N 0.391 121.571 121.223 -0.071 0.000 2.653 152 L HA 0.138 4.473 4.340 -0.009 0.000 0.231 152 L C 0.308 177.116 176.870 -0.104 0.000 1.153 152 L CA 0.253 55.041 54.840 -0.088 0.000 0.933 152 L CB -0.256 41.737 42.059 -0.109 0.000 1.175 152 L HN -0.146 nan 8.230 nan 0.000 0.473 153 K N -0.030 120.319 120.400 -0.085 0.000 2.278 153 K HA 0.408 4.723 4.320 -0.009 0.000 0.289 153 K C 0.979 177.536 176.600 -0.070 0.000 1.080 153 K CA 0.783 57.020 56.287 -0.084 0.000 0.934 153 K CB -0.224 32.238 32.500 -0.064 0.000 1.093 153 K HN 0.269 nan 8.250 nan 0.000 0.459 154 G N 3.835 112.587 108.800 -0.081 0.000 3.110 154 G HA2 -0.146 3.809 3.960 -0.009 0.000 0.205 154 G HA3 -0.146 3.809 3.960 -0.009 0.000 0.205 154 G C 0.397 175.258 174.900 -0.066 0.000 1.019 154 G CA -0.503 44.561 45.100 -0.061 0.000 0.826 154 G HN 0.478 nan 8.290 nan 0.000 0.481 155 K N 0.716 121.064 120.400 -0.087 0.000 2.372 155 K HA 0.447 4.762 4.320 -0.009 0.000 0.200 155 K C 0.389 176.908 176.600 -0.135 0.000 1.022 155 K CA -0.005 56.229 56.287 -0.088 0.000 1.125 155 K CB 1.010 33.464 32.500 -0.075 0.000 0.855 155 K HN 0.367 nan 8.250 nan 0.000 0.524 156 I N 3.567 124.030 120.570 -0.178 0.000 2.359 156 I HA 0.269 4.433 4.170 -0.009 0.000 0.284 156 I C -2.294 173.716 176.117 -0.178 0.000 1.018 156 I CA -2.804 58.330 61.300 -0.277 0.000 1.173 156 I CB 0.713 38.443 38.000 -0.450 0.000 1.326 156 I HN -0.197 nan 8.210 nan 0.000 0.462 157 P HA 0.104 nan 4.420 nan 0.000 0.272 157 P C -0.484 176.770 177.300 -0.076 0.000 1.240 157 P CA -0.309 62.793 63.100 0.004 0.000 0.791 157 P CB 0.626 32.445 31.700 0.199 0.000 0.978 158 D N 0.718 121.076 120.400 -0.070 0.000 2.398 158 D HA 0.080 4.715 4.640 -0.009 0.000 0.250 158 D C -0.321 175.728 176.300 -0.418 0.000 1.287 158 D CA 0.289 54.204 54.000 -0.142 0.000 0.992 158 D CB -0.119 40.640 40.800 -0.069 0.000 1.071 158 D HN -0.038 nan 8.370 nan 0.000 0.514 159 V N 4.295 123.974 119.914 -0.393 0.000 2.461 159 V HA 0.173 4.287 4.120 -0.009 0.000 0.275 159 V C -1.909 174.118 176.094 -0.112 0.000 1.047 159 V CA -1.757 60.188 62.300 -0.591 0.000 0.955 159 V CB 1.178 32.858 31.823 -0.238 0.000 0.988 159 V HN 0.253 nan 8.190 nan 0.000 0.471 160 P HA 0.195 nan 4.420 nan 0.000 0.261 160 P C 0.961 178.355 177.300 0.157 0.000 1.183 160 P CA 1.515 64.631 63.100 0.027 0.000 0.761 160 P CB 0.447 32.165 31.700 0.031 0.000 0.785 161 G N 1.958 110.808 108.800 0.084 0.000 2.213 161 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.226 161 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.226 161 G C 0.359 175.149 174.900 -0.185 0.000 0.992 161 G CA -0.386 44.663 45.100 -0.086 0.000 0.632 161 G HN 0.441 nan 8.290 nan 0.000 0.511 162 F N 1.833 121.834 119.950 0.086 0.000 2.698 162 F HA 0.306 4.828 4.527 -0.009 0.000 0.304 162 F C 2.090 177.747 175.800 -0.239 0.000 1.108 162 F CA 0.564 58.494 58.000 -0.117 0.000 1.263 162 F CB 0.684 39.624 39.000 -0.100 0.000 1.013 162 F HN 0.222 nan 8.300 nan 0.000 0.532 163 S N 0.354 116.114 115.700 0.100 0.000 2.500 163 S HA -0.174 4.291 4.470 -0.009 0.000 0.239 163 S C 1.681 176.309 174.600 0.047 0.000 0.989 163 S CA 0.725 58.959 58.200 0.057 0.000 0.951 163 S CB -0.812 62.439 63.200 0.086 0.000 0.759 163 S HN 0.684 nan 8.310 nan 0.000 0.523 164 W N 1.576 122.900 121.300 0.041 0.000 2.905 164 W HA 0.374 5.029 4.660 -0.008 0.000 0.251 164 W C -0.294 176.257 176.519 0.052 0.000 1.305 164 W CA -0.537 56.823 57.345 0.025 0.000 1.465 164 W CB -0.974 28.479 29.460 -0.013 0.000 1.122 164 W HN -0.024 nan 8.180 nan 0.000 0.659 165 V N 2.958 122.365 119.914 -0.845 0.000 2.715 165 V HA 0.210 4.324 4.120 -0.009 0.000 0.299 165 V C 0.206 176.145 176.094 -0.257 0.000 1.054 165 V CA 0.795 62.638 62.300 -0.762 0.000 1.077 165 V CB 0.987 32.406 31.823 -0.672 0.000 0.972 165 V HN -0.008 nan 8.190 nan 0.000 0.484 166 T N 5.910 120.367 114.554 -0.162 0.000 3.050 166 T HA 0.352 4.697 4.350 -0.009 0.000 0.310 166 T C -2.646 172.025 174.700 -0.048 0.000 0.978 166 T CA -0.891 61.170 62.100 -0.065 0.000 1.013 166 T CB 1.655 70.516 68.868 -0.012 0.000 1.000 166 T HN 0.455 nan 8.240 nan 0.000 0.447 167 P HA 0.039 nan 4.420 nan 0.000 0.260 167 P C 0.713 178.001 177.300 -0.021 0.000 1.172 167 P CA -0.074 63.006 63.100 -0.033 0.000 0.760 167 P CB 0.135 31.810 31.700 -0.042 0.000 0.773 168 C N 2.933 122.224 119.300 -0.014 0.000 3.336 168 C HA 0.533 4.987 4.460 -0.009 0.000 0.291 168 C C 0.674 175.652 174.990 -0.020 0.000 1.363 168 C CA -0.596 58.416 59.018 -0.010 0.000 1.737 168 C CB -1.476 26.266 27.740 0.003 0.000 2.274 168 C HN 0.577 nan 8.230 nan 0.000 0.663 169 I N -1.236 119.319 120.570 -0.025 0.000 2.865 169 I HA 0.740 4.904 4.170 -0.009 0.000 0.302 169 I C -0.642 175.457 176.117 -0.031 0.000 1.140 169 I CA -0.400 60.883 61.300 -0.029 0.000 1.021 169 I CB 2.136 40.117 38.000 -0.032 0.000 1.233 169 I HN -0.091 nan 8.210 nan 0.000 0.427 170 S N 2.571 118.255 115.700 -0.027 0.000 2.646 170 S HA 0.529 4.993 4.470 -0.009 0.000 0.276 170 S C 1.192 175.780 174.600 -0.020 0.000 1.222 170 S CA -0.136 58.048 58.200 -0.026 0.000 1.014 170 S CB 1.729 64.915 63.200 -0.023 0.000 0.991 170 S HN 0.885 nan 8.310 nan 0.000 0.533 171 A N 1.475 124.284 122.820 -0.019 0.000 2.076 171 A HA -0.163 4.151 4.320 -0.009 0.000 0.220 171 A C 1.704 179.308 177.584 0.034 0.000 1.160 171 A CA 1.669 53.701 52.037 -0.008 0.000 0.653 171 A CB -0.549 18.443 19.000 -0.013 0.000 0.801 171 A HN 0.763 nan 8.150 nan 0.000 0.455 172 K N -0.396 120.028 120.400 0.040 0.000 2.404 172 K HA 0.120 4.434 4.320 -0.009 0.000 0.194 172 K C -0.098 176.550 176.600 0.080 0.000 1.023 172 K CA 0.807 57.148 56.287 0.091 0.000 1.094 172 K CB 0.024 32.537 32.500 0.021 0.000 0.841 172 K HN 0.229 nan 8.250 nan 0.000 0.523 173 D N 0.441 120.868 120.400 0.044 0.000 2.388 173 D HA 0.150 4.784 4.640 -0.009 0.000 0.221 173 D C -0.620 175.718 176.300 0.063 0.000 1.133 173 D CA -0.074 53.946 54.000 0.034 0.000 0.831 173 D CB 0.274 41.072 40.800 -0.004 0.000 0.962 173 D HN 0.238 nan 8.370 nan 0.000 0.502 174 I N 0.252 120.870 120.570 0.080 0.000 2.647 174 I HA 0.319 4.484 4.170 -0.009 0.000 0.295 174 I C -1.580 174.542 176.117 0.008 0.000 1.078 174 I CA -0.921 60.379 61.300 0.001 0.000 1.048 174 I CB 2.351 40.256 38.000 -0.159 0.000 1.239 174 I HN -0.342 nan 8.210 nan 0.000 0.421 175 V N 7.438 127.345 119.914 -0.011 0.000 2.638 175 V HA 0.448 4.563 4.120 -0.009 0.000 0.306 175 V C -1.165 174.953 176.094 0.041 0.000 1.052 175 V CA -0.613 61.703 62.300 0.026 0.000 0.885 175 V CB 1.576 33.488 31.823 0.148 0.000 0.999 175 V HN 0.570 nan 8.190 nan 0.000 0.424 176 Y N 4.363 124.770 120.300 0.178 0.000 2.334 176 Y HA 0.718 5.263 4.550 -0.009 0.000 0.328 176 Y C 0.204 176.268 175.900 0.274 0.000 1.130 176 Y CA -0.714 57.521 58.100 0.226 0.000 1.163 176 Y CB 1.621 40.172 38.460 0.151 0.000 1.207 176 Y HN 0.425 nan 8.280 nan 0.000 0.471 177 I N 1.427 122.249 120.570 0.420 0.000 2.534 177 I HA 0.455 4.619 4.170 -0.009 0.000 0.288 177 I C 0.376 176.614 176.117 0.202 0.000 1.077 177 I CA -0.460 61.024 61.300 0.306 0.000 1.051 177 I CB 2.151 40.271 38.000 0.200 0.000 1.234 177 I HN 0.801 nan 8.210 nan 0.000 0.425 178 G N 5.070 113.973 108.800 0.172 0.000 2.184 178 G HA2 -0.179 3.776 3.960 -0.009 0.000 0.206 178 G HA3 -0.179 3.776 3.960 -0.009 0.000 0.206 178 G C 0.108 175.038 174.900 0.050 0.000 0.995 178 G CA -0.690 44.465 45.100 0.091 0.000 0.651 178 G HN 0.461 nan 8.290 nan 0.000 0.511 179 L N 0.618 121.876 121.223 0.057 0.000 2.578 179 L HA 0.327 4.661 4.340 -0.009 0.000 0.279 179 L C 1.740 178.573 176.870 -0.061 0.000 1.227 179 L CA 1.209 56.023 54.840 -0.043 0.000 0.900 179 L CB 0.290 42.287 42.059 -0.103 0.000 1.144 179 L HN 0.561 nan 8.230 nan 0.000 0.496 180 R N 0.131 120.557 120.500 -0.122 0.000 2.471 180 R HA 0.210 4.545 4.340 -0.009 0.000 0.326 180 R C -0.669 175.559 176.300 -0.120 0.000 0.875 180 R CA -0.428 55.612 56.100 -0.100 0.000 1.102 180 R CB 0.377 30.637 30.300 -0.068 0.000 1.749 180 R HN 0.470 nan 8.270 nan 0.000 0.487 181 D N 1.428 121.732 120.400 -0.159 0.000 2.527 181 D HA 0.202 4.836 4.640 -0.009 0.000 0.242 181 D C -1.363 174.919 176.300 -0.031 0.000 1.285 181 D CA -0.246 53.704 54.000 -0.084 0.000 0.886 181 D CB 1.718 42.486 40.800 -0.054 0.000 1.402 181 D HN 0.004 nan 8.370 nan 0.000 0.528 182 V N 2.522 122.391 119.914 -0.075 0.000 2.398 182 V HA 0.373 4.487 4.120 -0.009 0.000 0.286 182 V C 0.397 176.459 176.094 -0.054 0.000 1.026 182 V CA -0.886 61.365 62.300 -0.082 0.000 0.868 182 V CB 1.773 33.504 31.823 -0.153 0.000 0.982 182 V HN 0.290 nan 8.190 nan 0.000 0.443 183 D N 5.604 125.989 120.400 -0.024 0.000 2.357 183 D HA 0.196 4.830 4.640 -0.009 0.000 0.242 183 D C -1.483 174.817 176.300 -0.000 0.000 1.153 183 D CA -1.567 52.426 54.000 -0.012 0.000 0.918 183 D CB 1.142 41.941 40.800 -0.001 0.000 1.181 183 D HN 0.233 nan 8.370 nan 0.000 0.435 184 P HA -0.103 nan 4.420 nan 0.000 0.215 184 P C 1.385 178.733 177.300 0.081 0.000 1.157 184 P CA 1.555 64.677 63.100 0.036 0.000 0.868 184 P CB 0.155 31.860 31.700 0.008 0.000 0.788 185 G N -0.274 108.551 108.800 0.042 0.000 2.422 185 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.218 185 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.218 185 G C 1.464 176.417 174.900 0.090 0.000 1.146 185 G CA 0.594 45.729 45.100 0.058 0.000 0.769 185 G HN 0.282 nan 8.290 nan 0.000 0.547 186 E N -0.559 119.660 120.200 0.033 0.000 2.051 186 E HA -0.163 4.182 4.350 -0.009 0.000 0.192 186 E C 2.133 178.718 176.600 -0.026 0.000 0.991 186 E CA 0.749 57.138 56.400 -0.019 0.000 0.799 186 E CB -0.327 29.336 29.700 -0.062 0.000 0.748 186 E HN 0.580 nan 8.360 nan 0.000 0.449 187 H N -0.437 118.577 119.070 -0.094 0.000 2.387 187 H HA -0.189 4.361 4.556 -0.009 0.000 0.299 187 H C 2.098 177.385 175.328 -0.069 0.000 1.090 187 H CA 1.616 57.587 56.048 -0.129 0.000 1.332 187 H CB -0.007 29.694 29.762 -0.102 0.000 1.386 187 H HN 0.223 nan 8.280 nan 0.000 0.516 188 Y N 1.300 121.544 120.300 -0.092 0.000 2.145 188 Y HA -0.205 4.339 4.550 -0.009 0.000 0.286 188 Y C 2.527 178.348 175.900 -0.133 0.000 1.145 188 Y CA 1.765 59.795 58.100 -0.116 0.000 1.148 188 Y CB -0.563 37.865 38.460 -0.053 0.000 0.981 188 Y HN 0.129 nan 8.280 nan 0.000 0.507 189 I N -0.412 120.086 120.570 -0.121 0.000 2.286 189 I HA -0.332 3.832 4.170 -0.009 0.000 0.248 189 I C 2.451 178.435 176.117 -0.223 0.000 1.115 189 I CA 1.098 62.294 61.300 -0.173 0.000 1.392 189 I CB -0.464 37.502 38.000 -0.057 0.000 1.065 189 I HN 0.304 nan 8.210 nan 0.000 0.418 190 L N 0.582 121.667 121.223 -0.230 0.000 1.970 190 L HA -0.246 4.089 4.340 -0.009 0.000 0.212 190 L C 2.700 179.451 176.870 -0.198 0.000 1.071 190 L CA 1.550 56.261 54.840 -0.215 0.000 0.751 190 L CB -0.527 41.317 42.059 -0.358 0.000 0.889 190 L HN 0.227 nan 8.230 nan 0.000 0.432 191 K N -0.777 119.428 120.400 -0.325 0.000 2.155 191 K HA -0.059 4.256 4.320 -0.009 0.000 0.203 191 K C 1.981 178.420 176.600 -0.269 0.000 1.052 191 K CA 1.351 57.477 56.287 -0.269 0.000 0.948 191 K CB -0.759 31.539 32.500 -0.335 0.000 0.728 191 K HN 0.319 nan 8.250 nan 0.000 0.448 192 T N 1.914 116.226 114.554 -0.403 0.000 2.857 192 T HA 0.033 4.377 4.350 -0.009 0.000 0.266 192 T C 1.781 176.352 174.700 -0.214 0.000 1.048 192 T CA 0.773 62.643 62.100 -0.383 0.000 1.139 192 T CB 0.011 68.493 68.868 -0.642 0.000 0.874 192 T HN 0.092 nan 8.240 nan 0.000 0.455 193 L N 0.335 121.454 121.223 -0.174 0.000 2.592 193 L HA 0.299 4.634 4.340 -0.009 0.000 0.227 193 L C 1.698 178.532 176.870 -0.060 0.000 1.127 193 L CA 0.105 54.886 54.840 -0.099 0.000 0.884 193 L CB -0.394 41.617 42.059 -0.080 0.000 1.065 193 L HN 0.442 nan 8.230 nan 0.000 0.457 194 G N 1.593 110.354 108.800 -0.066 0.000 2.221 194 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.265 194 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.265 194 G C 0.204 175.105 174.900 0.002 0.000 1.041 194 G CA -0.141 44.939 45.100 -0.034 0.000 0.807 194 G HN 0.329 nan 8.290 nan 0.000 0.502 195 I N -0.077 120.510 120.570 0.027 0.000 2.618 195 I HA 0.168 4.333 4.170 -0.009 0.000 0.284 195 I C 0.904 177.053 176.117 0.054 0.000 1.146 195 I CA -0.331 61.014 61.300 0.074 0.000 1.425 195 I CB 0.779 38.860 38.000 0.135 0.000 1.383 195 I HN 0.022 nan 8.210 nan 0.000 0.562 196 K N 7.563 127.898 120.400 -0.109 0.000 2.322 196 K HA 0.263 4.577 4.320 -0.009 0.000 0.283 196 K C -1.150 175.317 176.600 -0.221 0.000 1.042 196 K CA 0.115 56.141 56.287 -0.436 0.000 0.958 196 K CB 0.313 32.197 32.500 -1.028 0.000 0.984 196 K HN 0.433 nan 8.250 nan 0.000 0.473 197 Y N 1.126 121.187 120.300 -0.398 0.000 2.571 197 Y HA 0.618 5.163 4.550 -0.010 0.000 0.341 197 Y C -1.510 174.076 175.900 -0.524 0.000 1.076 197 Y CA -1.586 56.379 58.100 -0.225 0.000 1.029 197 Y CB 1.025 39.464 38.460 -0.034 0.000 1.308 197 Y HN 0.307 nan 8.280 nan 0.000 0.461 198 F N 2.400 122.469 119.950 0.198 0.000 2.646 198 F HA 0.513 5.035 4.527 -0.009 0.000 0.364 198 F C 0.368 176.280 175.800 0.187 0.000 1.137 198 F CA -0.702 57.366 58.000 0.114 0.000 1.085 198 F CB 1.626 40.658 39.000 0.054 0.000 1.331 198 F HN 0.745 nan 8.300 nan 0.000 0.472 199 S N 2.296 118.200 115.700 0.340 0.000 2.641 199 S HA 0.207 4.671 4.470 -0.009 0.000 0.261 199 S C 1.436 176.135 174.600 0.166 0.000 1.257 199 S CA -0.759 57.567 58.200 0.210 0.000 0.983 199 S CB 0.722 64.016 63.200 0.156 0.000 0.990 199 S HN 0.505 nan 8.310 nan 0.000 0.572 200 M N 0.770 120.428 119.600 0.098 0.000 2.267 200 M HA -0.065 4.410 4.480 -0.009 0.000 0.263 200 M C 2.157 178.507 176.300 0.082 0.000 1.063 200 M CA 1.417 56.765 55.300 0.081 0.000 1.090 200 M CB -2.314 30.314 32.600 0.047 0.000 1.392 200 M HN 0.829 nan 8.290 nan 0.000 0.422 201 T N 0.230 114.835 114.554 0.084 0.000 2.746 201 T HA -0.132 4.212 4.350 -0.009 0.000 0.267 201 T C 1.696 176.452 174.700 0.094 0.000 1.039 201 T CA 1.416 63.562 62.100 0.076 0.000 1.142 201 T CB -0.071 68.839 68.868 0.070 0.000 0.866 201 T HN 0.306 nan 8.240 nan 0.000 0.444 202 E N 0.627 120.911 120.200 0.138 0.000 2.152 202 E HA -0.016 4.328 4.350 -0.009 0.000 0.192 202 E C 2.291 178.986 176.600 0.158 0.000 0.983 202 E CA 0.352 56.857 56.400 0.176 0.000 0.818 202 E CB -0.515 29.359 29.700 0.291 0.000 0.758 202 E HN 0.258 nan 8.360 nan 0.000 0.467 203 V N 1.553 121.549 119.914 0.138 0.000 2.358 203 V HA -0.240 3.874 4.120 -0.009 0.000 0.246 203 V C 1.496 177.617 176.094 0.045 0.000 1.047 203 V CA 1.932 64.276 62.300 0.073 0.000 1.035 203 V CB -0.443 31.422 31.823 0.071 0.000 0.658 203 V HN 0.219 nan 8.190 nan 0.000 0.452 204 D N -0.208 120.223 120.400 0.053 0.000 2.117 204 D HA -0.166 4.468 4.640 -0.009 0.000 0.197 204 D C 2.265 178.583 176.300 0.030 0.000 0.987 204 D CA 1.412 55.434 54.000 0.036 0.000 0.829 204 D CB -0.250 40.573 40.800 0.037 0.000 0.961 204 D HN 0.368 nan 8.370 nan 0.000 0.460 205 R N 0.468 120.993 120.500 0.042 0.000 2.070 205 R HA -0.056 4.278 4.340 -0.009 0.000 0.233 205 R C 2.285 178.601 176.300 0.027 0.000 1.137 205 R CA 1.043 57.164 56.100 0.036 0.000 0.945 205 R CB -0.214 30.114 30.300 0.048 0.000 0.845 205 R HN 0.168 nan 8.270 nan 0.000 0.430 206 L N -0.507 120.736 121.223 0.034 0.000 2.354 206 L HA 0.290 4.624 4.340 -0.009 0.000 0.212 206 L C 0.837 177.694 176.870 -0.022 0.000 1.091 206 L CA 0.323 55.171 54.840 0.013 0.000 0.828 206 L CB -0.022 42.053 42.059 0.027 0.000 0.973 206 L HN 0.560 nan 8.230 nan 0.000 0.461 207 G N 0.272 109.054 108.800 -0.029 0.000 2.719 207 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.686 207 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.686 207 G C 0.177 175.020 174.900 -0.095 0.000 1.201 207 G CA -0.202 44.861 45.100 -0.063 0.000 0.768 207 G HN 0.099 nan 8.290 nan 0.000 0.629 208 I N 1.512 122.011 120.570 -0.118 0.000 2.454 208 I HA -0.044 4.121 4.170 -0.009 0.000 0.254 208 I C 2.430 178.480 176.117 -0.112 0.000 1.156 208 I CA 2.449 63.685 61.300 -0.107 0.000 1.433 208 I CB -0.272 37.682 38.000 -0.077 0.000 1.082 208 I HN 0.790 nan 8.210 nan 0.000 0.432 209 G N 0.579 109.234 108.800 -0.241 0.000 2.433 209 G HA2 -0.319 3.635 3.960 -0.009 0.000 0.216 209 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.216 209 G C 1.635 176.529 174.900 -0.010 0.000 1.186 209 G CA 0.877 45.894 45.100 -0.138 0.000 0.779 209 G HN 0.227 nan 8.290 nan 0.000 0.543 210 K N 0.276 120.636 120.400 -0.065 0.000 2.097 210 K HA 0.045 4.359 4.320 -0.009 0.000 0.205 210 K C 2.536 179.048 176.600 -0.147 0.000 1.050 210 K CA 0.859 57.110 56.287 -0.061 0.000 0.938 210 K CB -0.688 31.786 32.500 -0.044 0.000 0.718 210 K HN 0.154 nan 8.250 nan 0.000 0.442 211 V N 0.702 120.468 119.914 -0.248 0.000 2.287 211 V HA -0.296 3.818 4.120 -0.009 0.000 0.248 211 V C 2.336 178.127 176.094 -0.504 0.000 1.053 211 V CA 1.822 63.753 62.300 -0.615 0.000 1.027 211 V CB -0.426 31.092 31.823 -0.509 0.000 0.646 211 V HN 0.364 nan 8.190 nan 0.000 0.447 212 M N -0.744 118.752 119.600 -0.173 0.000 2.175 212 M HA -0.125 4.350 4.480 -0.009 0.000 0.264 212 M C 2.133 178.408 176.300 -0.042 0.000 1.063 212 M CA 1.496 56.757 55.300 -0.065 0.000 1.119 212 M CB -1.193 31.451 32.600 0.075 0.000 1.377 212 M HN 0.532 nan 8.290 nan 0.000 0.415 213 E N 0.605 120.792 120.200 -0.021 0.000 2.031 213 E HA -0.213 4.132 4.350 -0.009 0.000 0.193 213 E C 1.755 178.365 176.600 0.017 0.000 0.994 213 E CA 1.532 57.936 56.400 0.007 0.000 0.800 213 E CB 0.086 29.796 29.700 0.016 0.000 0.752 213 E HN 0.559 nan 8.360 nan 0.000 0.447 214 E N -0.379 119.819 120.200 -0.003 0.000 2.077 214 E HA -0.144 4.201 4.350 -0.009 0.000 0.193 214 E C 2.177 178.883 176.600 0.177 0.000 0.989 214 E CA 1.515 57.977 56.400 0.102 0.000 0.800 214 E CB -0.063 29.744 29.700 0.178 0.000 0.746 214 E HN 0.260 nan 8.360 nan 0.000 0.452 215 T N 1.702 116.302 114.554 0.076 0.000 2.652 215 T HA -0.144 4.201 4.350 -0.009 0.000 0.267 215 T C 1.956 176.768 174.700 0.187 0.000 1.039 215 T CA 0.971 63.181 62.100 0.183 0.000 1.153 215 T CB -0.219 68.693 68.868 0.074 0.000 0.863 215 T HN 0.090 nan 8.240 nan 0.000 0.428 216 L N 0.658 121.939 121.223 0.097 0.000 2.093 216 L HA -0.073 4.262 4.340 -0.009 0.000 0.208 216 L C 2.874 179.794 176.870 0.083 0.000 1.085 216 L CA 1.072 55.956 54.840 0.073 0.000 0.755 216 L CB -0.634 41.439 42.059 0.023 0.000 0.904 216 L HN 0.285 nan 8.230 nan 0.000 0.435 217 S N -0.742 115.015 115.700 0.095 0.000 2.368 217 S HA -0.248 4.217 4.470 -0.009 0.000 0.224 217 S C 2.070 176.735 174.600 0.108 0.000 1.029 217 S CA 1.061 59.311 58.200 0.084 0.000 0.988 217 S CB -0.328 62.923 63.200 0.085 0.000 0.838 217 S HN 0.474 nan 8.310 nan 0.000 0.462 218 Y N 1.469 121.800 120.300 0.051 0.000 2.181 218 Y HA 0.029 4.573 4.550 -0.010 0.000 0.288 218 Y C 1.850 177.769 175.900 0.033 0.000 1.146 218 Y CA 1.745 59.874 58.100 0.050 0.000 1.164 218 Y CB -0.201 38.310 38.460 0.086 0.000 0.982 218 Y HN 0.255 nan 8.280 nan 0.000 0.515 219 L N -0.731 120.563 121.223 0.117 0.000 2.307 219 L HA -0.039 4.296 4.340 -0.009 0.000 0.211 219 L C 1.462 178.315 176.870 -0.029 0.000 1.099 219 L CA 0.572 55.425 54.840 0.021 0.000 0.816 219 L CB -0.062 42.069 42.059 0.121 0.000 0.952 219 L HN 0.231 nan 8.230 nan 0.000 0.455 220 L N -1.499 119.720 121.223 -0.008 0.000 2.693 220 L HA 0.250 4.585 4.340 -0.009 0.000 0.235 220 L C 2.235 179.087 176.870 -0.029 0.000 1.127 220 L CA 0.032 54.861 54.840 -0.019 0.000 0.914 220 L CB -0.249 41.806 42.059 -0.008 0.000 1.193 220 L HN 0.115 nan 8.230 nan 0.000 0.502 221 G N 0.937 109.712 108.800 -0.041 0.000 2.587 221 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.217 221 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.217 221 G C 1.655 176.529 174.900 -0.043 0.000 1.240 221 G CA 0.488 45.565 45.100 -0.039 0.000 0.794 221 G HN 0.149 nan 8.290 nan 0.000 0.580 222 R N 0.923 121.386 120.500 -0.062 0.000 2.091 222 R HA -0.015 4.319 4.340 -0.009 0.000 0.238 222 R C 0.741 177.018 176.300 -0.038 0.000 1.136 222 R CA 1.607 57.675 56.100 -0.052 0.000 0.959 222 R CB -0.608 29.653 30.300 -0.065 0.000 0.856 222 R HN 0.703 nan 8.270 nan 0.000 0.437 223 K N -1.035 119.342 120.400 -0.038 0.000 2.639 223 K HA 0.288 4.603 4.320 -0.009 0.000 0.279 223 K C -1.195 175.389 176.600 -0.026 0.000 0.976 223 K CA -0.960 55.311 56.287 -0.028 0.000 0.861 223 K CB 1.280 33.766 32.500 -0.023 0.000 1.436 223 K HN -0.390 nan 8.250 nan 0.000 0.400 224 K N 2.068 122.456 120.400 -0.021 0.000 2.401 224 K HA 0.212 4.527 4.320 -0.009 0.000 0.278 224 K C -0.265 176.323 176.600 -0.019 0.000 1.018 224 K CA 0.001 56.275 56.287 -0.022 0.000 0.981 224 K CB 0.550 33.036 32.500 -0.023 0.000 0.933 224 K HN 0.789 nan 8.250 nan 0.000 0.477 225 R N 1.387 121.874 120.500 -0.021 0.000 2.707 225 R HA 0.493 4.827 4.340 -0.009 0.000 0.272 225 R C -2.962 173.323 176.300 -0.025 0.000 1.011 225 R CA -2.034 54.055 56.100 -0.019 0.000 0.893 225 R CB -0.141 30.149 30.300 -0.016 0.000 1.233 225 R HN 0.193 nan 8.270 nan 0.000 0.464 226 P HA 0.057 nan 4.420 nan 0.000 0.266 226 P C -0.625 176.683 177.300 0.013 0.000 1.193 226 P CA 0.146 63.219 63.100 -0.045 0.000 0.770 226 P CB 0.447 32.076 31.700 -0.118 0.000 0.836 227 I N 2.177 122.781 120.570 0.056 0.000 2.404 227 I HA 0.269 4.434 4.170 -0.009 0.000 0.293 227 I C 0.148 176.381 176.117 0.193 0.000 0.992 227 I CA -0.611 60.745 61.300 0.093 0.000 1.149 227 I CB 1.289 39.313 38.000 0.040 0.000 1.315 227 I HN 0.415 nan 8.210 nan 0.000 0.446 228 H N 6.310 125.467 119.070 0.144 0.000 2.551 228 H HA 0.493 5.043 4.556 -0.010 0.000 0.321 228 H C -1.337 174.075 175.328 0.140 0.000 1.028 228 H CA -0.665 55.509 56.048 0.210 0.000 1.215 228 H CB 1.386 31.300 29.762 0.253 0.000 1.414 228 H HN 0.406 nan 8.280 nan 0.000 0.480 229 L N 4.673 125.837 121.223 -0.099 0.000 2.276 229 L HA 0.400 4.734 4.340 -0.009 0.000 0.286 229 L C -0.716 176.140 176.870 -0.023 0.000 1.024 229 L CA -0.027 54.817 54.840 0.007 0.000 0.826 229 L CB 1.327 43.378 42.059 -0.013 0.000 1.211 229 L HN 0.549 nan 8.230 nan 0.000 0.422 230 S N 5.359 121.104 115.700 0.075 0.000 2.434 230 S HA 0.432 4.896 4.470 -0.009 0.000 0.318 230 S C -0.875 173.630 174.600 -0.158 0.000 1.062 230 S CA -0.399 57.775 58.200 -0.043 0.000 1.116 230 S CB -0.214 62.843 63.200 -0.238 0.000 0.977 230 S HN 0.445 nan 8.310 nan 0.000 0.480 231 F N 4.833 124.656 119.950 -0.211 0.000 2.334 231 F HA 0.363 4.885 4.527 -0.009 0.000 0.367 231 F C 0.102 175.739 175.800 -0.272 0.000 1.115 231 F CA -1.172 56.715 58.000 -0.189 0.000 1.116 231 F CB 0.696 39.620 39.000 -0.127 0.000 1.230 231 F HN 0.417 nan 8.300 nan 0.000 0.484 232 D N 4.967 125.189 120.400 -0.296 0.000 2.313 232 D HA 0.082 4.716 4.640 -0.009 0.000 0.239 232 D C 1.260 177.564 176.300 0.007 0.000 1.142 232 D CA -0.151 53.716 54.000 -0.222 0.000 0.847 232 D CB 1.588 42.321 40.800 -0.112 0.000 1.082 232 D HN 0.441 nan 8.370 nan 0.000 0.480 233 V N 1.893 121.914 119.914 0.179 0.000 2.867 233 V HA -0.169 3.946 4.120 -0.009 0.000 0.260 233 V C 1.215 177.426 176.094 0.195 0.000 1.099 233 V CA 1.766 64.238 62.300 0.287 0.000 1.122 233 V CB -0.724 31.223 31.823 0.207 0.000 0.708 233 V HN 0.541 nan 8.190 nan 0.000 0.490 234 D N 0.902 121.383 120.400 0.136 0.000 2.336 234 D HA 0.113 4.747 4.640 -0.009 0.000 0.229 234 D C 1.867 178.223 176.300 0.093 0.000 1.061 234 D CA 0.849 54.934 54.000 0.140 0.000 0.875 234 D CB -0.204 40.709 40.800 0.187 0.000 0.904 234 D HN 0.432 nan 8.370 nan 0.000 0.525 235 G N 0.150 108.971 108.800 0.035 0.000 2.430 235 G HA2 0.062 4.016 3.960 -0.009 0.000 0.216 235 G HA3 0.062 4.016 3.960 -0.009 0.000 0.216 235 G C 0.809 175.731 174.900 0.036 0.000 1.146 235 G CA -0.053 45.026 45.100 -0.035 0.000 0.793 235 G HN 0.279 nan 8.290 nan 0.000 0.537 236 L N 0.521 121.820 121.223 0.127 0.000 2.439 236 L HA 0.282 4.616 4.340 -0.009 0.000 0.261 236 L C 0.122 177.135 176.870 0.239 0.000 1.153 236 L CA -0.867 54.106 54.840 0.222 0.000 0.808 236 L CB 0.881 43.124 42.059 0.307 0.000 1.126 236 L HN 0.037 nan 8.230 nan 0.000 0.460 237 D N 2.015 122.607 120.400 0.320 0.000 2.423 237 D HA 0.014 4.649 4.640 -0.009 0.000 0.238 237 D C -1.504 174.884 176.300 0.147 0.000 1.142 237 D CA -0.901 53.225 54.000 0.210 0.000 0.884 237 D CB 0.931 41.848 40.800 0.195 0.000 1.199 237 D HN 0.257 nan 8.370 nan 0.000 0.438 238 P HA -0.113 nan 4.420 nan 0.000 0.236 238 P C 0.567 177.834 177.300 -0.055 0.000 1.172 238 P CA 0.619 63.738 63.100 0.032 0.000 0.759 238 P CB -0.027 31.689 31.700 0.027 0.000 0.843 239 S N -2.268 113.301 115.700 -0.219 0.000 2.527 239 S HA 0.035 4.499 4.470 -0.009 0.000 0.222 239 S C 1.351 175.651 174.600 -0.500 0.000 0.985 239 S CA 0.270 58.221 58.200 -0.415 0.000 0.921 239 S CB -0.920 61.904 63.200 -0.627 0.000 0.772 239 S HN 0.001 nan 8.310 nan 0.000 0.529 240 F N 2.370 122.371 119.950 0.085 0.000 2.557 240 F HA 0.272 4.793 4.527 -0.009 0.000 0.278 240 F C 1.259 177.133 175.800 0.122 0.000 1.051 240 F CA 0.381 58.453 58.000 0.121 0.000 1.357 240 F CB -0.250 38.876 39.000 0.210 0.000 1.104 240 F HN 0.244 nan 8.300 nan 0.000 0.654 241 T N -1.234 113.483 114.554 0.273 0.000 3.401 241 T HA 0.292 4.637 4.350 -0.009 0.000 0.341 241 T C -2.105 172.672 174.700 0.128 0.000 1.674 241 T CA -1.680 60.536 62.100 0.194 0.000 1.600 241 T CB 0.977 69.973 68.868 0.213 0.000 0.974 241 T HN -0.111 nan 8.240 nan 0.000 0.672 242 P HA 0.088 nan 4.420 nan 0.000 0.220 242 P C 0.818 178.156 177.300 0.064 0.000 1.152 242 P CA 0.369 63.505 63.100 0.060 0.000 0.812 242 P CB -0.044 31.675 31.700 0.032 0.000 0.792 243 A N 0.210 123.071 122.820 0.067 0.000 3.026 243 A HA 0.353 4.667 4.320 -0.009 0.000 0.272 243 A C 0.255 177.882 177.584 0.072 0.000 1.782 243 A CA 0.421 52.495 52.037 0.061 0.000 1.451 243 A CB -1.333 17.700 19.000 0.055 0.000 1.081 243 A HN 0.185 nan 8.150 nan 0.000 0.611 244 T N -0.627 113.974 114.554 0.078 0.000 2.932 244 T HA 0.496 4.840 4.350 -0.009 0.000 0.318 244 T C 1.318 176.074 174.700 0.093 0.000 1.265 244 T CA 0.242 62.397 62.100 0.092 0.000 1.036 244 T CB 1.262 70.197 68.868 0.111 0.000 1.209 244 T HN 0.552 nan 8.240 nan 0.000 0.484 245 G N 1.332 110.195 108.800 0.105 0.000 2.418 245 G HA2 0.006 3.960 3.960 -0.009 0.000 0.217 245 G HA3 0.006 3.960 3.960 -0.009 0.000 0.217 245 G C 0.769 175.738 174.900 0.116 0.000 1.158 245 G CA 1.373 46.537 45.100 0.106 0.000 0.771 245 G HN 1.002 nan 8.290 nan 0.000 0.545 246 T N -0.127 114.511 114.554 0.140 0.000 3.427 246 T HA 0.535 4.879 4.350 -0.009 0.000 0.306 246 T C -2.779 172.044 174.700 0.206 0.000 1.733 246 T CA -1.735 60.454 62.100 0.148 0.000 1.599 246 T CB 2.018 70.926 68.868 0.068 0.000 0.964 246 T HN 0.078 nan 8.240 nan 0.000 0.701 247 P HA 0.419 nan 4.420 nan 0.000 0.275 247 P C -0.734 176.627 177.300 0.103 0.000 1.228 247 P CA -0.376 62.797 63.100 0.122 0.000 0.786 247 P CB 1.506 33.257 31.700 0.086 0.000 0.927 248 V N 3.203 123.159 119.914 0.069 0.000 2.623 248 V HA 0.176 4.291 4.120 -0.009 0.000 0.304 248 V C 0.735 176.840 176.094 0.019 0.000 1.054 248 V CA -1.040 61.279 62.300 0.030 0.000 0.882 248 V CB 1.728 33.533 31.823 -0.030 0.000 1.002 248 V HN 0.546 nan 8.190 nan 0.000 0.424 249 V N 1.820 121.743 119.914 0.015 0.000 3.139 249 V HA 0.720 4.834 4.120 -0.009 0.000 0.307 249 V C 1.190 177.293 176.094 0.014 0.000 1.095 249 V CA 0.731 63.038 62.300 0.012 0.000 1.160 249 V CB 0.576 32.401 31.823 0.005 0.000 1.003 249 V HN 2.128 nan 8.190 nan 0.000 0.489 250 G N 1.616 110.430 108.800 0.023 0.000 2.212 250 G HA2 0.005 3.960 3.960 -0.009 0.000 0.255 250 G HA3 0.005 3.960 3.960 -0.009 0.000 0.255 250 G C 0.419 175.349 174.900 0.049 0.000 1.062 250 G CA 0.201 45.321 45.100 0.033 0.000 0.815 250 G HN 1.838 nan 8.290 nan 0.000 0.497 251 G N -1.234 107.611 108.800 0.075 0.000 2.543 251 G HA2 0.683 4.638 3.960 -0.009 0.000 0.290 251 G HA3 0.683 4.638 3.960 -0.009 0.000 0.290 251 G C 0.543 175.524 174.900 0.136 0.000 1.310 251 G CA -1.060 44.096 45.100 0.094 0.000 1.025 251 G HN 0.678 nan 8.290 nan 0.000 0.502 252 L N 0.438 121.739 121.223 0.130 0.000 2.461 252 L HA 0.242 4.576 4.340 -0.009 0.000 0.272 252 L C 1.515 178.500 176.870 0.191 0.000 1.197 252 L CA -0.419 54.498 54.840 0.128 0.000 0.836 252 L CB 0.621 42.737 42.059 0.094 0.000 1.105 252 L HN 0.704 nan 8.230 nan 0.000 0.477 253 T N -1.681 112.956 114.554 0.138 0.000 2.816 253 T HA 0.066 4.411 4.350 -0.009 0.000 0.282 253 T C 0.867 175.426 174.700 -0.236 0.000 0.993 253 T CA -0.296 61.850 62.100 0.076 0.000 0.994 253 T CB 0.581 69.503 68.868 0.089 0.000 1.025 253 T HN 0.499 nan 8.240 nan 0.000 0.529 254 Y N 1.199 120.892 120.300 -1.011 0.000 2.128 254 Y HA -0.114 4.430 4.550 -0.009 0.000 0.284 254 Y C 2.844 178.552 175.900 -0.320 0.000 1.154 254 Y CA 1.620 59.242 58.100 -0.798 0.000 1.149 254 Y CB -0.202 37.620 38.460 -1.063 0.000 0.976 254 Y HN 0.614 nan 8.280 nan 0.000 0.505 255 R N 0.112 120.559 120.500 -0.088 0.000 2.083 255 R HA -0.183 4.152 4.340 -0.009 0.000 0.237 255 R C 2.212 178.509 176.300 -0.005 0.000 1.137 255 R CA 2.021 58.111 56.100 -0.016 0.000 0.951 255 R CB -0.338 29.975 30.300 0.022 0.000 0.851 255 R HN 0.482 nan 8.270 nan 0.000 0.434 256 E N -0.532 119.668 120.200 0.001 0.000 2.110 256 E HA -0.139 4.206 4.350 -0.009 0.000 0.193 256 E C 2.099 178.745 176.600 0.076 0.000 0.988 256 E CA 1.066 57.503 56.400 0.062 0.000 0.804 256 E CB -0.205 29.525 29.700 0.050 0.000 0.745 256 E HN 0.507 nan 8.360 nan 0.000 0.458 257 G N 1.423 110.227 108.800 0.006 0.000 2.446 257 G HA2 -0.250 3.704 3.960 -0.009 0.000 0.217 257 G HA3 -0.250 3.704 3.960 -0.009 0.000 0.217 257 G C 1.570 176.439 174.900 -0.051 0.000 1.168 257 G CA 0.571 45.697 45.100 0.043 0.000 0.771 257 G HN 0.098 nan 8.290 nan 0.000 0.551 258 L N -1.243 119.883 121.223 -0.163 0.000 2.156 258 L HA 0.020 4.355 4.340 -0.009 0.000 0.208 258 L C 2.553 179.386 176.870 -0.062 0.000 1.095 258 L CA 0.726 55.468 54.840 -0.165 0.000 0.770 258 L CB -0.386 41.554 42.059 -0.197 0.000 0.914 258 L HN 0.260 nan 8.230 nan 0.000 0.439 259 Y N 0.990 121.244 120.300 -0.075 0.000 2.145 259 Y HA -0.242 4.303 4.550 -0.009 0.000 0.286 259 Y C 2.388 178.271 175.900 -0.028 0.000 1.145 259 Y CA 1.393 59.467 58.100 -0.044 0.000 1.148 259 Y CB -0.155 38.284 38.460 -0.036 0.000 0.981 259 Y HN -0.020 nan 8.280 nan 0.000 0.507 260 I N -0.270 120.303 120.570 0.006 0.000 2.091 260 I HA -0.432 3.733 4.170 -0.009 0.000 0.239 260 I C 2.512 178.572 176.117 -0.095 0.000 1.061 260 I CA 2.363 63.649 61.300 -0.022 0.000 1.317 260 I CB -0.918 37.142 38.000 0.101 0.000 1.031 260 I HN 0.377 nan 8.210 nan 0.000 0.401 261 T N -1.808 112.703 114.554 -0.073 0.000 2.788 261 T HA -0.171 4.174 4.350 -0.009 0.000 0.268 261 T C 1.628 176.251 174.700 -0.128 0.000 1.044 261 T CA 1.327 63.361 62.100 -0.110 0.000 1.139 261 T CB -0.527 68.244 68.868 -0.163 0.000 0.867 261 T HN 0.418 nan 8.240 nan 0.000 0.454 262 E N 0.801 120.901 120.200 -0.166 0.000 2.110 262 E HA -0.119 4.225 4.350 -0.009 0.000 0.193 262 E C 2.517 179.036 176.600 -0.135 0.000 0.988 262 E CA 1.024 57.344 56.400 -0.133 0.000 0.804 262 E CB -0.032 29.566 29.700 -0.169 0.000 0.745 262 E HN 0.500 nan 8.360 nan 0.000 0.458 263 E N 0.586 120.613 120.200 -0.288 0.000 2.107 263 E HA -0.112 4.233 4.350 -0.009 0.000 0.191 263 E C 2.159 178.670 176.600 -0.148 0.000 0.982 263 E CA 0.621 56.861 56.400 -0.266 0.000 0.809 263 E CB -0.081 29.386 29.700 -0.388 0.000 0.756 263 E HN 0.346 nan 8.360 nan 0.000 0.459 264 I N 0.476 120.975 120.570 -0.118 0.000 2.226 264 I HA -0.295 3.869 4.170 -0.009 0.000 0.245 264 I C 2.497 178.554 176.117 -0.100 0.000 1.100 264 I CA 1.087 62.333 61.300 -0.090 0.000 1.374 264 I CB -0.368 37.589 38.000 -0.071 0.000 1.057 264 I HN 0.074 nan 8.210 nan 0.000 0.413 265 Y N 2.375 122.573 120.300 -0.170 0.000 2.128 265 Y HA -0.289 4.255 4.550 -0.011 0.000 0.284 265 Y C 2.348 178.184 175.900 -0.108 0.000 1.154 265 Y CA 1.657 59.663 58.100 -0.158 0.000 1.149 265 Y CB -0.353 38.011 38.460 -0.161 0.000 0.976 265 Y HN -0.016 nan 8.280 nan 0.000 0.505 266 K N -0.354 119.864 120.400 -0.304 0.000 2.360 266 K HA -0.139 4.176 4.320 -0.009 0.000 0.201 266 K C 1.938 178.364 176.600 -0.290 0.000 1.046 266 K CA 1.514 57.601 56.287 -0.334 0.000 0.940 266 K CB -0.407 32.022 32.500 -0.118 0.000 0.748 266 K HN 0.623 nan 8.250 nan 0.000 0.465 267 T N -2.711 111.700 114.554 -0.239 0.000 2.951 267 T HA 0.011 4.356 4.350 -0.009 0.000 0.268 267 T C 1.624 176.210 174.700 -0.189 0.000 1.073 267 T CA 0.897 62.898 62.100 -0.166 0.000 1.134 267 T CB -0.166 68.634 68.868 -0.113 0.000 0.884 267 T HN 0.346 nan 8.240 nan 0.000 0.479 268 G N 1.148 109.779 108.800 -0.282 0.000 2.168 268 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.263 268 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.263 268 G C 0.559 175.376 174.900 -0.139 0.000 0.977 268 G CA 0.494 45.449 45.100 -0.243 0.000 0.659 268 G HN 0.593 nan 8.290 nan 0.000 0.533 269 L N -0.452 120.699 121.223 -0.119 0.000 2.693 269 L HA 0.429 4.763 4.340 -0.009 0.000 0.235 269 L C 1.168 178.006 176.870 -0.054 0.000 1.127 269 L CA -0.593 54.203 54.840 -0.074 0.000 0.914 269 L CB 0.326 42.350 42.059 -0.058 0.000 1.193 269 L HN 0.265 nan 8.230 nan 0.000 0.502 270 L N 0.528 121.709 121.223 -0.070 0.000 2.513 270 L HA 0.011 4.346 4.340 -0.009 0.000 0.272 270 L C 1.081 177.939 176.870 -0.019 0.000 1.187 270 L CA 0.959 55.765 54.840 -0.057 0.000 0.895 270 L CB 0.894 42.880 42.059 -0.122 0.000 1.147 270 L HN 0.172 nan 8.230 nan 0.000 0.483 271 S N 1.724 117.430 115.700 0.010 0.000 2.651 271 S HA 0.510 4.975 4.470 -0.009 0.000 0.259 271 S C 0.434 174.939 174.600 -0.157 0.000 1.073 271 S CA 0.141 58.332 58.200 -0.015 0.000 1.090 271 S CB 0.387 63.605 63.200 0.030 0.000 1.042 271 S HN 0.857 nan 8.310 nan 0.000 0.581 272 G N 1.282 110.009 108.800 -0.121 0.000 2.731 272 G HA2 0.658 4.612 3.960 -0.009 0.000 0.298 272 G HA3 0.658 4.612 3.960 -0.009 0.000 0.298 272 G C -2.076 172.579 174.900 -0.409 0.000 1.424 272 G CA -0.594 44.320 45.100 -0.309 0.000 1.029 272 G HN 0.347 nan 8.290 nan 0.000 0.518 273 L N 1.226 122.264 121.223 -0.307 0.000 2.455 273 L HA 0.744 5.078 4.340 -0.009 0.000 0.264 273 L C -1.714 175.082 176.870 -0.123 0.000 0.968 273 L CA -0.757 53.946 54.840 -0.229 0.000 0.827 273 L CB 2.486 44.481 42.059 -0.108 0.000 1.317 273 L HN 0.425 nan 8.230 nan 0.000 0.407 274 D N 5.338 125.691 120.400 -0.080 0.000 2.502 274 D HA 0.485 5.119 4.640 -0.009 0.000 0.249 274 D C -0.933 175.367 176.300 -0.001 0.000 1.092 274 D CA 0.080 54.083 54.000 0.004 0.000 0.839 274 D CB 2.618 43.459 40.800 0.068 0.000 1.264 274 D HN 0.271 nan 8.370 nan 0.000 0.511 275 I N 3.289 123.857 120.570 -0.002 0.000 2.437 275 I HA 0.225 4.389 4.170 -0.009 0.000 0.279 275 I C -0.432 175.677 176.117 -0.013 0.000 1.028 275 I CA -0.316 60.980 61.300 -0.007 0.000 1.142 275 I CB 0.702 38.679 38.000 -0.038 0.000 1.266 275 I HN 0.145 nan 8.210 nan 0.000 0.461 276 M N 4.045 123.606 119.600 -0.066 0.000 2.777 276 M HA 0.519 4.993 4.480 -0.009 0.000 0.307 276 M C 0.659 176.930 176.300 -0.048 0.000 1.228 276 M CA -0.574 54.665 55.300 -0.102 0.000 0.871 276 M CB 1.181 33.582 32.600 -0.331 0.000 1.721 276 M HN 0.360 nan 8.290 nan 0.000 0.487 277 E N -1.061 119.142 120.200 0.005 0.000 3.286 277 E HA -0.119 4.225 4.350 -0.009 0.000 0.292 277 E C -0.830 175.814 176.600 0.074 0.000 0.928 277 E CA 0.320 56.758 56.400 0.063 0.000 0.982 277 E CB -2.198 27.545 29.700 0.071 0.000 1.500 277 E HN 0.510 nan 8.360 nan 0.000 0.441 278 V N 2.180 122.132 119.914 0.063 0.000 2.405 278 V HA 0.159 4.274 4.120 -0.009 0.000 0.264 278 V C 0.724 176.854 176.094 0.060 0.000 1.048 278 V CA -0.160 62.179 62.300 0.065 0.000 0.966 278 V CB 1.072 32.929 31.823 0.056 0.000 1.015 278 V HN 0.126 nan 8.190 nan 0.000 0.477 279 N N 7.437 126.173 118.700 0.059 0.000 2.626 279 N HA 0.360 5.094 4.740 -0.009 0.000 0.242 279 N C -1.988 173.547 175.510 0.043 0.000 1.005 279 N CA -2.063 51.016 53.050 0.048 0.000 0.905 279 N CB 2.345 40.860 38.487 0.047 0.000 1.128 279 N HN 0.180 nan 8.380 nan 0.000 0.512 280 P HA -0.076 nan 4.420 nan 0.000 0.216 280 P C 1.062 178.379 177.300 0.028 0.000 1.150 280 P CA 1.124 64.244 63.100 0.034 0.000 0.843 280 P CB 0.416 32.135 31.700 0.030 0.000 0.787 281 S N -0.864 114.851 115.700 0.024 0.000 2.442 281 S HA -0.060 4.405 4.470 -0.009 0.000 0.236 281 S C 1.498 176.110 174.600 0.021 0.000 1.007 281 S CA 0.903 59.115 58.200 0.019 0.000 0.965 281 S CB -0.858 62.350 63.200 0.014 0.000 0.773 281 S HN 0.182 nan 8.310 nan 0.000 0.504 282 L N 0.955 122.194 121.223 0.027 0.000 2.592 282 L HA 0.220 4.554 4.340 -0.009 0.000 0.227 282 L C 1.270 178.157 176.870 0.030 0.000 1.127 282 L CA -0.426 54.431 54.840 0.029 0.000 0.884 282 L CB -0.533 41.548 42.059 0.037 0.000 1.065 282 L HN 0.187 nan 8.230 nan 0.000 0.457 283 G N 0.167 108.984 108.800 0.029 0.000 2.378 283 G HA2 0.095 4.050 3.960 -0.009 0.000 0.255 283 G HA3 0.095 4.050 3.960 -0.009 0.000 0.255 283 G C 0.637 175.549 174.900 0.020 0.000 1.270 283 G CA -0.348 44.769 45.100 0.027 0.000 0.876 283 G HN 0.204 nan 8.290 nan 0.000 0.521 284 K N 0.287 120.697 120.400 0.017 0.000 2.283 284 K HA 0.006 4.321 4.320 -0.009 0.000 0.202 284 K C 1.284 177.890 176.600 0.010 0.000 1.048 284 K CA 1.292 57.586 56.287 0.012 0.000 0.948 284 K CB 0.002 32.508 32.500 0.009 0.000 0.742 284 K HN 0.687 nan 8.250 nan 0.000 0.458 285 T N -3.997 110.564 114.554 0.011 0.000 2.812 285 T HA 0.256 4.601 4.350 -0.009 0.000 0.294 285 T C -2.584 172.123 174.700 0.012 0.000 1.159 285 T CA -1.742 60.363 62.100 0.010 0.000 1.008 285 T CB 1.892 70.764 68.868 0.006 0.000 1.289 285 T HN -0.349 nan 8.240 nan 0.000 0.514 286 P HA 0.031 nan 4.420 nan 0.000 0.221 286 P C 1.384 178.693 177.300 0.015 0.000 1.150 286 P CA 0.435 63.542 63.100 0.013 0.000 0.800 286 P CB 0.206 31.912 31.700 0.010 0.000 0.787 287 E N 0.718 120.925 120.200 0.012 0.000 2.152 287 E HA -0.176 4.168 4.350 -0.009 0.000 0.192 287 E C 1.582 178.193 176.600 0.018 0.000 0.983 287 E CA 1.120 57.528 56.400 0.013 0.000 0.818 287 E CB -0.167 29.537 29.700 0.007 0.000 0.758 287 E HN 0.313 nan 8.360 nan 0.000 0.467 288 E N 0.067 120.278 120.200 0.018 0.000 2.150 288 E HA -0.103 4.242 4.350 -0.009 0.000 0.193 288 E C 2.188 178.810 176.600 0.037 0.000 0.985 288 E CA 0.978 57.393 56.400 0.025 0.000 0.814 288 E CB 0.240 29.952 29.700 0.020 0.000 0.752 288 E HN 0.124 nan 8.360 nan 0.000 0.466 289 V N 1.372 121.305 119.914 0.033 0.000 2.283 289 V HA -0.233 3.881 4.120 -0.009 0.000 0.243 289 V C 2.793 178.911 176.094 0.041 0.000 1.039 289 V CA 2.182 64.504 62.300 0.037 0.000 1.016 289 V CB -0.937 30.904 31.823 0.030 0.000 0.650 289 V HN 0.467 nan 8.190 nan 0.000 0.449 290 T N -0.900 113.675 114.554 0.035 0.000 2.833 290 T HA -0.285 4.060 4.350 -0.009 0.000 0.269 290 T C 1.979 176.708 174.700 0.049 0.000 1.054 290 T CA 1.678 63.799 62.100 0.036 0.000 1.135 290 T CB -0.415 68.469 68.868 0.026 0.000 0.869 290 T HN 0.392 nan 8.240 nan 0.000 0.466 291 R N 0.765 121.297 120.500 0.053 0.000 2.092 291 R HA -0.075 4.259 4.340 -0.009 0.000 0.231 291 R C 2.356 178.724 176.300 0.113 0.000 1.119 291 R CA 1.757 57.901 56.100 0.074 0.000 0.970 291 R CB -0.686 29.652 30.300 0.062 0.000 0.864 291 R HN 0.459 nan 8.270 nan 0.000 0.440 292 T N 0.355 114.968 114.554 0.099 0.000 2.770 292 T HA -0.059 4.286 4.350 -0.009 0.000 0.263 292 T C 1.840 176.598 174.700 0.096 0.000 1.039 292 T CA 1.318 63.486 62.100 0.112 0.000 1.142 292 T CB -0.078 68.845 68.868 0.091 0.000 0.868 292 T HN 0.024 nan 8.240 nan 0.000 0.435 293 V N 2.667 122.623 119.914 0.071 0.000 2.358 293 V HA -0.157 3.958 4.120 -0.009 0.000 0.246 293 V C 2.428 178.555 176.094 0.056 0.000 1.047 293 V CA 1.389 63.721 62.300 0.053 0.000 1.035 293 V CB -0.630 31.218 31.823 0.042 0.000 0.658 293 V HN 0.433 nan 8.190 nan 0.000 0.452 294 N N 0.242 118.985 118.700 0.073 0.000 2.120 294 N HA -0.138 4.597 4.740 -0.009 0.000 0.188 294 N C 1.926 177.513 175.510 0.129 0.000 1.024 294 N CA 1.996 55.097 53.050 0.085 0.000 0.852 294 N CB -0.613 37.923 38.487 0.082 0.000 1.003 294 N HN 0.456 nan 8.380 nan 0.000 0.424 295 T N 1.029 115.696 114.554 0.189 0.000 2.777 295 T HA -0.018 4.326 4.350 -0.009 0.000 0.266 295 T C 1.992 176.699 174.700 0.012 0.000 1.040 295 T CA 1.276 63.526 62.100 0.249 0.000 1.141 295 T CB -0.308 68.766 68.868 0.344 0.000 0.868 295 T HN 0.330 nan 8.240 nan 0.000 0.444 296 A N 0.943 123.768 122.820 0.009 0.000 1.902 296 A HA -0.047 4.268 4.320 -0.009 0.000 0.217 296 A C 2.571 180.094 177.584 -0.103 0.000 1.181 296 A CA 1.292 53.285 52.037 -0.074 0.000 0.623 296 A CB -0.984 18.006 19.000 -0.017 0.000 0.818 296 A HN 0.355 nan 8.150 nan 0.000 0.443 297 V N -0.236 119.653 119.914 -0.041 0.000 2.358 297 V HA -0.219 3.895 4.120 -0.009 0.000 0.246 297 V C 3.058 179.113 176.094 -0.065 0.000 1.047 297 V CA 1.817 64.095 62.300 -0.037 0.000 1.035 297 V CB -1.177 30.645 31.823 -0.003 0.000 0.658 297 V HN 0.619 nan 8.190 nan 0.000 0.452 298 A N 0.044 122.825 122.820 -0.065 0.000 1.883 298 A HA -0.215 4.099 4.320 -0.009 0.000 0.217 298 A C 2.088 179.545 177.584 -0.210 0.000 1.186 298 A CA 2.110 54.085 52.037 -0.103 0.000 0.624 298 A CB -0.586 18.372 19.000 -0.071 0.000 0.822 298 A HN 0.424 nan 8.150 nan 0.000 0.444 299 I N 0.100 120.486 120.570 -0.308 0.000 2.226 299 I HA -0.182 3.982 4.170 -0.009 0.000 0.245 299 I C 2.589 178.507 176.117 -0.333 0.000 1.100 299 I CA 2.025 63.073 61.300 -0.421 0.000 1.374 299 I CB -0.940 36.632 38.000 -0.715 0.000 1.057 299 I HN 0.274 nan 8.210 nan 0.000 0.413 300 T N 0.698 115.108 114.554 -0.241 0.000 2.708 300 T HA -0.142 4.202 4.350 -0.009 0.000 0.266 300 T C 2.026 176.723 174.700 -0.005 0.000 1.037 300 T CA 1.318 63.353 62.100 -0.108 0.000 1.146 300 T CB -0.415 68.443 68.868 -0.016 0.000 0.865 300 T HN 0.237 nan 8.240 nan 0.000 0.435 301 L N 0.767 121.977 121.223 -0.020 0.000 2.083 301 L HA -0.098 4.236 4.340 -0.009 0.000 0.209 301 L C 3.052 179.870 176.870 -0.087 0.000 1.083 301 L CA 1.139 55.981 54.840 0.004 0.000 0.752 301 L CB -0.744 41.295 42.059 -0.033 0.000 0.899 301 L HN 0.261 nan 8.230 nan 0.000 0.433 302 A N -0.767 121.957 122.820 -0.161 0.000 1.933 302 A HA -0.217 4.098 4.320 -0.009 0.000 0.218 302 A C 2.352 179.783 177.584 -0.254 0.000 1.175 302 A CA 1.712 53.623 52.037 -0.210 0.000 0.628 302 A CB -1.077 17.800 19.000 -0.205 0.000 0.814 302 A HN 0.547 nan 8.150 nan 0.000 0.444 303 C N -1.937 117.178 119.300 -0.309 0.000 2.419 303 C HA -0.007 4.448 4.460 -0.009 0.000 0.283 303 C C 1.304 175.938 174.990 -0.593 0.000 1.373 303 C CA 0.428 59.159 59.018 -0.478 0.000 1.781 303 C CB -1.608 25.692 27.740 -0.734 0.000 1.886 303 C HN 0.573 nan 8.230 nan 0.000 0.520 304 F N -0.101 119.766 119.950 -0.139 0.000 2.735 304 F HA 0.438 4.961 4.527 -0.007 0.000 0.304 304 F C 1.539 177.016 175.800 -0.538 0.000 1.119 304 F CA 0.568 58.474 58.000 -0.156 0.000 1.280 304 F CB -0.174 38.773 39.000 -0.088 0.000 0.994 304 F HN 0.242 nan 8.300 nan 0.000 0.520 305 G N -0.284 107.868 108.800 -1.081 0.000 2.391 305 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.204 305 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.204 305 G C -0.090 174.461 174.900 -0.583 0.000 1.012 305 G CA -0.584 43.734 45.100 -1.303 0.000 0.651 305 G HN 0.095 nan 8.290 nan 0.000 0.494 306 L N 2.345 123.370 121.223 -0.330 0.000 2.654 306 L HA 0.549 4.883 4.340 -0.009 0.000 0.271 306 L C 0.649 177.416 176.870 -0.172 0.000 1.169 306 L CA 1.272 56.000 54.840 -0.187 0.000 0.947 306 L CB -0.055 41.932 42.059 -0.121 0.000 1.232 306 L HN 0.761 nan 8.230 nan 0.000 0.486 307 A N 5.922 128.669 122.820 -0.121 0.000 2.337 307 A HA 0.507 4.822 4.320 -0.009 0.000 0.329 307 A C 1.058 178.619 177.584 -0.038 0.000 1.146 307 A CA -0.667 51.325 52.037 -0.075 0.000 0.800 307 A CB 0.931 19.902 19.000 -0.049 0.000 1.220 307 A HN 0.835 nan 8.150 nan 0.000 0.472 308 R N 0.576 121.064 120.500 -0.019 0.000 2.152 308 R HA -0.139 4.195 4.340 -0.009 0.000 0.232 308 R C 1.552 177.857 176.300 0.008 0.000 1.117 308 R CA 1.808 57.909 56.100 0.002 0.000 0.981 308 R CB 0.045 30.357 30.300 0.020 0.000 0.870 308 R HN 0.961 nan 8.270 nan 0.000 0.451 309 E N -0.184 120.022 120.200 0.010 0.000 2.427 309 E HA 0.067 4.412 4.350 -0.009 0.000 0.196 309 E C 0.546 177.150 176.600 0.007 0.000 1.028 309 E CA 0.505 56.913 56.400 0.014 0.000 0.864 309 E CB 0.313 30.027 29.700 0.022 0.000 0.813 309 E HN 0.213 nan 8.360 nan 0.000 0.514 310 G N -0.096 108.703 108.800 -0.000 0.000 2.440 310 G HA2 -0.022 3.932 3.960 -0.009 0.000 0.684 310 G HA3 -0.022 3.932 3.960 -0.009 0.000 0.684 310 G C -1.582 173.318 174.900 -0.001 0.000 1.309 310 G CA -0.545 44.553 45.100 -0.004 0.000 0.931 310 G HN 0.191 nan 8.290 nan 0.000 0.612 311 N N -0.456 118.243 118.700 -0.002 0.000 2.277 311 N HA 0.802 5.536 4.740 -0.009 0.000 0.286 311 N C -0.719 174.812 175.510 0.035 0.000 1.140 311 N CA -0.608 52.434 53.050 -0.014 0.000 0.799 311 N CB 1.994 40.458 38.487 -0.037 0.000 1.596 311 N HN 1.126 nan 8.380 nan 0.000 0.473 312 H N -1.723 117.327 119.070 -0.034 0.000 3.046 312 H HA 0.529 5.079 4.556 -0.009 0.000 0.363 312 H C -1.349 174.060 175.328 0.135 0.000 1.203 312 H CA -1.014 55.022 56.048 -0.021 0.000 1.169 312 H CB 0.908 30.520 29.762 -0.250 0.000 1.851 312 H HN 0.025 nan 8.280 nan 0.000 0.546 313 K N 2.141 122.779 120.400 0.397 0.000 2.168 313 K HA 0.191 4.505 4.320 -0.009 0.000 0.258 313 K C -2.209 174.577 176.600 0.310 0.000 1.010 313 K CA -2.255 54.179 56.287 0.246 0.000 0.929 313 K CB 0.339 32.956 32.500 0.196 0.000 0.998 313 K HN 0.629 nan 8.250 nan 0.000 0.479 314 P HA 0.123 nan 4.420 nan 0.000 0.226 314 P C -0.473 176.896 177.300 0.114 0.000 1.783 314 P CA 0.122 63.307 63.100 0.142 0.000 0.980 314 P CB -0.575 31.164 31.700 0.065 0.000 1.967 315 I N -2.783 117.871 120.570 0.139 0.000 3.174 315 I HA 0.589 4.753 4.170 -0.009 0.000 0.313 315 I C -0.851 175.270 176.117 0.007 0.000 1.155 315 I CA -1.478 59.813 61.300 -0.016 0.000 0.977 315 I CB 2.259 40.138 38.000 -0.203 0.000 1.248 315 I HN -0.298 nan 8.210 nan 0.000 0.453 316 D N 1.591 121.960 120.400 -0.051 0.000 2.441 316 D HA 0.243 4.877 4.640 -0.009 0.000 0.221 316 D C 0.258 176.529 176.300 -0.048 0.000 1.156 316 D CA -0.052 53.949 54.000 0.002 0.000 0.896 316 D CB 0.263 41.063 40.800 0.001 0.000 1.028 316 D HN 0.540 nan 8.370 nan 0.000 0.509 317 Y N 2.135 122.417 120.300 -0.031 0.000 2.421 317 Y HA -0.024 4.520 4.550 -0.009 0.000 0.292 317 Y C 1.284 177.167 175.900 -0.029 0.000 1.136 317 Y CA 0.479 58.560 58.100 -0.032 0.000 1.255 317 Y CB 0.186 38.609 38.460 -0.060 0.000 0.991 317 Y HN 0.296 nan 8.280 nan 0.000 0.552 318 L N 0.000 121.284 121.223 0.101 0.000 2.949 318 L HA 0.000 4.334 4.340 -0.009 0.000 0.249 318 L CA 0.000 54.871 54.840 0.052 0.000 0.813 318 L CB 0.000 42.080 42.059 0.035 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502