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 2pho_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 0.000 176.332 176.300 0.054 0.000 0.893 6 R CA 0.000 56.192 56.100 0.153 0.000 0.921 6 R CB 0.000 30.503 30.300 0.339 0.000 0.687 7 T N 4.474 119.039 114.554 0.018 0.000 2.743 7 T HA 0.602 5.002 4.350 0.083 0.000 0.292 7 T C 0.670 175.314 174.700 -0.094 0.000 0.972 7 T CA -0.500 61.576 62.100 -0.041 0.000 0.967 7 T CB 0.560 69.425 68.868 -0.005 0.000 0.926 7 T HN 0.308 nan 8.240 nan 0.000 0.459 8 I N 1.371 121.810 120.570 -0.217 0.000 2.664 8 I HA 0.685 4.904 4.170 0.083 0.000 0.308 8 I C 0.877 176.920 176.117 -0.124 0.000 0.984 8 I CA -1.009 60.118 61.300 -0.289 0.000 1.213 8 I CB 1.341 38.950 38.000 -0.651 0.000 1.379 8 I HN 0.699 nan 8.210 nan 0.000 0.501 9 G N 4.871 113.606 108.800 -0.108 0.000 3.171 9 G HA2 0.555 4.564 3.960 0.083 0.000 0.305 9 G HA3 0.555 4.564 3.960 0.083 0.000 0.305 9 G C -0.793 174.045 174.900 -0.104 0.000 1.584 9 G CA -0.295 44.761 45.100 -0.074 0.000 1.070 9 G HN 0.250 nan 8.290 nan 0.000 0.535 10 I N 2.038 122.620 120.570 0.020 0.000 2.618 10 I HA 0.222 4.442 4.170 0.083 0.000 0.284 10 I C 0.329 176.473 176.117 0.045 0.000 1.146 10 I CA -0.246 61.072 61.300 0.029 0.000 1.425 10 I CB 0.745 38.772 38.000 0.046 0.000 1.383 10 I HN 0.291 nan 8.210 nan 0.000 0.562 11 I N 5.717 126.292 120.570 0.007 0.000 2.478 11 I HA 0.386 4.605 4.170 0.083 0.000 0.287 11 I C 0.422 176.563 176.117 0.040 0.000 1.042 11 I CA -0.578 60.726 61.300 0.008 0.000 1.067 11 I CB 1.814 39.788 38.000 -0.043 0.000 1.233 11 I HN 0.643 nan 8.210 nan 0.000 0.431 12 G N 4.481 113.303 108.800 0.036 0.000 2.339 12 G HA2 0.562 4.571 3.960 0.083 0.000 0.287 12 G HA3 0.562 4.571 3.960 0.083 0.000 0.287 12 G C -0.154 174.787 174.900 0.068 0.000 1.163 12 G CA -0.276 44.855 45.100 0.052 0.000 0.872 12 G HN 0.741 nan 8.290 nan 0.000 0.464 13 A N 5.052 127.985 122.820 0.188 0.000 3.105 13 A HA 0.602 4.971 4.320 0.083 0.000 0.336 13 A C -2.119 175.802 177.584 0.563 0.000 1.042 13 A CA -1.270 51.035 52.037 0.447 0.000 0.851 13 A CB 1.027 20.270 19.000 0.406 0.000 1.068 13 A HN 0.475 nan 8.150 nan 0.000 0.477 14 P HA 0.124 nan 4.420 nan 0.000 0.244 14 P C -0.884 176.682 177.300 0.443 0.000 1.723 14 P CA 0.421 63.751 63.100 0.384 0.000 1.110 14 P CB -0.588 31.265 31.700 0.256 0.000 1.972 15 F N 2.078 122.092 119.950 0.106 0.000 2.495 15 F HA 0.379 4.955 4.527 0.082 0.000 0.327 15 F C 1.118 176.884 175.800 -0.058 0.000 1.103 15 F CA -0.303 57.612 58.000 -0.141 0.000 0.949 15 F CB 2.168 40.860 39.000 -0.514 0.000 1.142 15 F HN 0.056 nan 8.300 nan 0.000 0.457 16 S N 2.119 117.392 115.700 -0.712 0.000 2.679 16 S HA 0.142 4.662 4.470 0.083 0.000 0.258 16 S C 0.836 175.143 174.600 -0.489 0.000 1.068 16 S CA -0.371 57.582 58.200 -0.411 0.000 1.115 16 S CB -0.005 63.042 63.200 -0.256 0.000 1.078 16 S HN 0.496 nan 8.310 nan 0.000 0.603 17 K N 2.137 121.972 120.400 -0.943 0.000 2.616 17 K HA 0.193 4.563 4.320 0.083 0.000 0.192 17 K C 1.514 178.082 176.600 -0.053 0.000 1.031 17 K CA 0.720 56.736 56.287 -0.452 0.000 1.004 17 K CB -0.988 31.254 32.500 -0.430 0.000 0.810 17 K HN 0.579 nan 8.250 nan 0.000 0.497 18 G N 0.770 109.586 108.800 0.027 0.000 2.712 18 G HA2 -0.087 3.923 3.960 0.083 0.000 0.212 18 G HA3 -0.087 3.923 3.960 0.083 0.000 0.212 18 G C 0.383 175.198 174.900 -0.141 0.000 1.142 18 G CA 0.202 45.383 45.100 0.135 0.000 0.789 18 G HN 0.430 nan 8.290 nan 0.000 0.535 19 Q N -2.016 117.600 119.800 -0.306 0.000 2.648 19 Q HA 0.531 4.920 4.340 0.083 0.000 0.300 19 Q C -2.665 173.195 176.000 -0.234 0.000 0.954 19 Q CA -1.520 53.999 55.803 -0.472 0.000 0.757 19 Q CB 1.049 29.133 28.738 -1.089 0.000 1.482 19 Q HN -0.126 nan 8.270 nan 0.000 0.437 20 P HA -0.073 nan 4.420 nan 0.000 0.208 20 P C -0.734 176.515 177.300 -0.086 0.000 1.200 20 P CA 0.886 63.931 63.100 -0.092 0.000 0.924 20 P CB 0.029 31.698 31.700 -0.051 0.000 0.774 21 R N 0.004 120.465 120.500 -0.065 0.000 2.494 21 R HA 0.142 4.532 4.340 0.083 0.000 0.291 21 R C 1.606 177.870 176.300 -0.061 0.000 0.953 21 R CA 0.824 56.897 56.100 -0.045 0.000 1.098 21 R CB -0.599 29.690 30.300 -0.018 0.000 0.911 21 R HN 0.260 nan 8.270 nan 0.000 0.407 22 G N 1.831 110.600 108.800 -0.052 0.000 2.838 22 G HA2 -0.061 3.948 3.960 0.083 0.000 0.210 22 G HA3 -0.061 3.948 3.960 0.083 0.000 0.210 22 G C 1.254 176.130 174.900 -0.040 0.000 1.153 22 G CA 0.249 45.311 45.100 -0.063 0.000 0.778 22 G HN 0.710 nan 8.290 nan 0.000 0.539 23 G N 1.018 109.808 108.800 -0.017 0.000 2.625 23 G HA2 -0.047 3.963 3.960 0.083 0.000 0.214 23 G HA3 -0.047 3.963 3.960 0.083 0.000 0.214 23 G C 1.760 176.667 174.900 0.011 0.000 1.132 23 G CA 1.232 46.332 45.100 -0.000 0.000 0.782 23 G HN 0.634 nan 8.290 nan 0.000 0.538 24 V N -0.359 119.560 119.914 0.007 0.000 2.913 24 V HA -0.075 4.094 4.120 0.083 0.000 0.260 24 V C 2.156 178.276 176.094 0.042 0.000 1.098 24 V CA 1.899 64.216 62.300 0.030 0.000 1.121 24 V CB -0.539 31.305 31.823 0.035 0.000 0.714 24 V HN 0.676 nan 8.190 nan 0.000 0.487 25 E N 0.292 120.505 120.200 0.023 0.000 2.511 25 E HA -0.087 4.313 4.350 0.083 0.000 0.196 25 E C 1.352 177.993 176.600 0.069 0.000 1.066 25 E CA 0.685 57.119 56.400 0.056 0.000 0.871 25 E CB -0.194 29.522 29.700 0.027 0.000 0.863 25 E HN 0.578 nan 8.360 nan 0.000 0.520 26 E N 0.985 121.214 120.200 0.049 0.000 2.479 26 E HA 0.056 4.456 4.350 0.083 0.000 0.193 26 E C 1.820 178.450 176.600 0.051 0.000 1.049 26 E CA 0.563 56.991 56.400 0.046 0.000 0.870 26 E CB 0.184 29.903 29.700 0.032 0.000 0.944 26 E HN 0.438 nan 8.360 nan 0.000 0.492 27 G N 2.955 111.791 108.800 0.060 0.000 2.545 27 G HA2 -0.253 3.757 3.960 0.083 0.000 0.217 27 G HA3 -0.253 3.757 3.960 0.083 0.000 0.217 27 G C -0.786 174.149 174.900 0.058 0.000 1.218 27 G CA 0.736 45.871 45.100 0.059 0.000 0.787 27 G HN 0.278 nan 8.290 nan 0.000 0.571 28 P HA -0.152 nan 4.420 nan 0.000 0.217 28 P C 2.113 179.441 177.300 0.047 0.000 1.158 28 P CA 2.357 65.496 63.100 0.064 0.000 0.887 28 P CB -0.345 31.402 31.700 0.080 0.000 0.792 29 T N -0.703 113.877 114.554 0.045 0.000 2.595 29 T HA -0.132 4.267 4.350 0.083 0.000 0.264 29 T C 1.839 176.557 174.700 0.028 0.000 1.058 29 T CA 1.725 63.845 62.100 0.033 0.000 1.166 29 T CB -1.260 67.627 68.868 0.032 0.000 0.863 29 T HN -0.115 nan 8.240 nan 0.000 0.415 30 V N 1.498 121.430 119.914 0.030 0.000 2.594 30 V HA -0.100 4.069 4.120 0.083 0.000 0.253 30 V C 2.455 178.564 176.094 0.026 0.000 1.069 30 V CA 1.317 63.633 62.300 0.027 0.000 1.082 30 V CB -0.774 31.066 31.823 0.029 0.000 0.680 30 V HN 0.400 nan 8.190 nan 0.000 0.469 31 L N -0.856 120.384 121.223 0.028 0.000 2.109 31 L HA -0.101 4.288 4.340 0.083 0.000 0.207 31 L C 2.739 179.622 176.870 0.021 0.000 1.086 31 L CA 1.382 56.237 54.840 0.025 0.000 0.760 31 L CB -0.498 41.578 42.059 0.027 0.000 0.910 31 L HN 0.176 nan 8.230 nan 0.000 0.437 32 R N 0.122 120.635 120.500 0.022 0.000 2.152 32 R HA -0.140 4.250 4.340 0.083 0.000 0.232 32 R C 2.143 178.451 176.300 0.013 0.000 1.117 32 R CA 1.081 57.191 56.100 0.017 0.000 0.981 32 R CB -0.014 30.296 30.300 0.017 0.000 0.870 32 R HN 0.345 nan 8.270 nan 0.000 0.451 33 K N -0.335 120.074 120.400 0.015 0.000 2.228 33 K HA 0.030 4.399 4.320 0.083 0.000 0.202 33 K C 1.820 178.427 176.600 0.012 0.000 1.051 33 K CA 0.842 57.136 56.287 0.012 0.000 0.960 33 K CB 0.160 32.668 32.500 0.013 0.000 0.743 33 K HN 0.090 nan 8.250 nan 0.000 0.458 34 A N 0.769 123.598 122.820 0.014 0.000 2.121 34 A HA 0.049 4.419 4.320 0.083 0.000 0.218 34 A C 1.382 178.973 177.584 0.011 0.000 1.154 34 A CA 1.191 53.236 52.037 0.014 0.000 0.679 34 A CB -0.420 18.590 19.000 0.017 0.000 0.795 34 A HN 0.415 nan 8.150 nan 0.000 0.458 35 G N -1.630 107.175 108.800 0.009 0.000 2.140 35 G HA2 -0.189 3.820 3.960 0.083 0.000 0.211 35 G HA3 -0.189 3.820 3.960 0.083 0.000 0.211 35 G C 0.598 175.501 174.900 0.005 0.000 1.013 35 G CA 0.491 45.594 45.100 0.006 0.000 0.705 35 G HN 0.860 nan 8.290 nan 0.000 0.508 36 L N 0.367 121.595 121.223 0.008 0.000 1.971 36 L HA 0.005 4.395 4.340 0.083 0.000 0.215 36 L C 2.785 179.655 176.870 -0.000 0.000 1.072 36 L CA 2.806 57.652 54.840 0.009 0.000 0.758 36 L CB -0.595 41.474 42.059 0.016 0.000 0.889 36 L HN 0.418 nan 8.230 nan 0.000 0.433 37 L N -0.889 120.330 121.223 -0.006 0.000 2.127 37 L HA -0.217 4.172 4.340 0.083 0.000 0.211 37 L C 2.485 179.343 176.870 -0.020 0.000 1.089 37 L CA 1.374 56.203 54.840 -0.019 0.000 0.757 37 L CB -0.688 41.362 42.059 -0.016 0.000 0.899 37 L HN 0.335 nan 8.230 nan 0.000 0.434 38 E N 0.234 120.427 120.200 -0.012 0.000 2.107 38 E HA -0.144 4.255 4.350 0.083 0.000 0.191 38 E C 2.124 178.718 176.600 -0.010 0.000 0.982 38 E CA 0.921 57.315 56.400 -0.010 0.000 0.809 38 E CB -0.021 29.676 29.700 -0.006 0.000 0.756 38 E HN 0.359 nan 8.360 nan 0.000 0.459 39 K N 0.182 120.578 120.400 -0.006 0.000 2.155 39 K HA 0.025 4.395 4.320 0.083 0.000 0.203 39 K C 2.050 178.646 176.600 -0.008 0.000 1.052 39 K CA 0.603 56.887 56.287 -0.004 0.000 0.948 39 K CB -0.048 32.453 32.500 0.002 0.000 0.728 39 K HN 0.085 nan 8.250 nan 0.000 0.448 40 L N 1.197 122.411 121.223 -0.014 0.000 2.046 40 L HA -0.202 4.188 4.340 0.083 0.000 0.208 40 L C 2.143 178.988 176.870 -0.041 0.000 1.077 40 L CA 1.448 56.269 54.840 -0.031 0.000 0.747 40 L CB -0.250 41.763 42.059 -0.077 0.000 0.896 40 L HN 0.128 nan 8.230 nan 0.000 0.432 41 K N -0.014 120.365 120.400 -0.036 0.000 2.148 41 K HA -0.151 4.218 4.320 0.083 0.000 0.204 41 K C 1.784 178.374 176.600 -0.016 0.000 1.050 41 K CA 1.012 57.281 56.287 -0.030 0.000 0.942 41 K CB -0.083 32.401 32.500 -0.026 0.000 0.724 41 K HN 0.330 nan 8.250 nan 0.000 0.446 42 E N 0.879 121.073 120.200 -0.011 0.000 2.396 42 E HA -0.169 4.231 4.350 0.083 0.000 0.200 42 E C 0.899 177.499 176.600 -0.001 0.000 1.023 42 E CA 0.867 57.266 56.400 -0.002 0.000 0.857 42 E CB 0.083 29.782 29.700 -0.001 0.000 0.775 42 E HN 0.391 nan 8.360 nan 0.000 0.525 43 Q N -0.050 119.745 119.800 -0.009 0.000 2.997 43 Q HA 0.084 4.473 4.340 0.083 0.000 0.195 43 Q C 0.498 176.495 176.000 -0.004 0.000 1.138 43 Q CA -0.210 55.586 55.803 -0.011 0.000 0.552 43 Q CB 0.279 29.003 28.738 -0.022 0.000 4.881 43 Q HN 0.027 nan 8.270 nan 0.000 0.330 44 E N -0.511 119.687 120.200 -0.003 0.000 2.585 44 E HA 0.210 4.610 4.350 0.083 0.000 0.206 44 E C -0.681 175.924 176.600 0.008 0.000 1.007 44 E CA -0.411 55.995 56.400 0.010 0.000 1.028 44 E CB -0.163 29.553 29.700 0.026 0.000 1.087 44 E HN 0.452 nan 8.360 nan 0.000 0.455 45 C N -0.686 118.603 119.300 -0.018 0.000 2.667 45 C HA 0.668 5.177 4.460 0.083 0.000 0.323 45 C C -0.498 174.456 174.990 -0.059 0.000 1.214 45 C CA -1.235 57.755 59.018 -0.046 0.000 1.721 45 C CB 1.299 28.973 27.740 -0.111 0.000 2.275 45 C HN 0.210 nan 8.230 nan 0.000 0.491 46 D N 1.839 122.202 120.400 -0.061 0.000 2.347 46 D HA 0.387 5.076 4.640 0.083 0.000 0.235 46 D C -0.468 175.787 176.300 -0.076 0.000 1.149 46 D CA 0.159 54.128 54.000 -0.051 0.000 0.850 46 D CB 1.810 42.592 40.800 -0.030 0.000 1.061 46 D HN 0.445 nan 8.370 nan 0.000 0.487 47 V N 4.106 123.977 119.914 -0.072 0.000 2.370 47 V HA 0.218 4.388 4.120 0.083 0.000 0.279 47 V C 0.280 176.351 176.094 -0.037 0.000 1.029 47 V CA -0.530 61.724 62.300 -0.076 0.000 0.870 47 V CB 1.266 33.042 31.823 -0.079 0.000 0.984 47 V HN 0.237 nan 8.190 nan 0.000 0.451 48 K N 2.984 123.386 120.400 0.004 0.000 2.559 48 K HA 0.373 4.742 4.320 0.083 0.000 0.249 48 K C -0.933 175.720 176.600 0.088 0.000 0.958 48 K CA -0.652 55.641 56.287 0.009 0.000 0.901 48 K CB 1.960 34.478 32.500 0.030 0.000 1.124 48 K HN 0.690 nan 8.250 nan 0.000 0.437 49 D N 1.570 121.973 120.400 0.005 0.000 2.317 49 D HA 0.062 4.751 4.640 0.083 0.000 0.252 49 D C -0.142 176.169 176.300 0.019 0.000 1.174 49 D CA -0.091 53.945 54.000 0.061 0.000 0.866 49 D CB 0.473 41.278 40.800 0.008 0.000 1.127 49 D HN 0.322 nan 8.370 nan 0.000 0.467 50 Y N 2.735 123.011 120.300 -0.040 0.000 2.493 50 Y HA 0.326 4.926 4.550 0.083 0.000 0.275 50 Y C 1.642 177.513 175.900 -0.049 0.000 1.183 50 Y CA 0.249 58.324 58.100 -0.043 0.000 1.258 50 Y CB 0.080 38.514 38.460 -0.042 0.000 1.108 50 Y HN 0.669 nan 8.280 nan 0.000 0.521 51 G N 0.458 109.306 108.800 0.080 0.000 2.692 51 G HA2 -0.251 3.759 3.960 0.083 0.000 0.248 51 G HA3 -0.251 3.759 3.960 0.083 0.000 0.248 51 G C -0.924 173.983 174.900 0.011 0.000 1.340 51 G CA -0.465 44.650 45.100 0.025 0.000 0.896 51 G HN 0.196 nan 8.290 nan 0.000 0.570 52 D N 0.736 121.124 120.400 -0.020 0.000 2.313 52 D HA 0.401 5.091 4.640 0.083 0.000 0.239 52 D C 0.974 177.188 176.300 -0.142 0.000 1.142 52 D CA -0.223 53.748 54.000 -0.049 0.000 0.847 52 D CB 1.064 41.852 40.800 -0.020 0.000 1.082 52 D HN 0.490 nan 8.370 nan 0.000 0.480 53 L N 4.425 125.491 121.223 -0.261 0.000 2.601 53 L HA 0.038 4.428 4.340 0.083 0.000 0.277 53 L C -1.652 174.864 176.870 -0.589 0.000 1.219 53 L CA -0.905 53.645 54.840 -0.482 0.000 0.915 53 L CB 0.023 41.616 42.059 -0.776 0.000 1.160 53 L HN 0.127 nan 8.230 nan 0.000 0.494 54 P HA 0.086 nan 4.420 nan 0.000 0.274 54 P C -0.821 176.364 177.300 -0.191 0.000 1.470 54 P CA -0.299 62.675 63.100 -0.209 0.000 1.001 54 P CB 0.095 31.730 31.700 -0.109 0.000 1.332 55 F N 2.761 122.744 119.950 0.055 0.000 2.466 55 F HA 0.318 4.895 4.527 0.082 0.000 0.363 55 F C 1.456 177.299 175.800 0.071 0.000 1.109 55 F CA -0.457 57.590 58.000 0.079 0.000 1.161 55 F CB 0.112 39.230 39.000 0.197 0.000 1.117 55 F HN 0.326 nan 8.300 nan 0.000 0.539 56 A N 2.763 125.719 122.820 0.227 0.000 2.445 56 A HA 0.171 4.540 4.320 0.083 0.000 0.242 56 A C 0.057 177.727 177.584 0.143 0.000 1.075 56 A CA -0.461 51.656 52.037 0.134 0.000 0.777 56 A CB 0.081 19.128 19.000 0.077 0.000 1.013 56 A HN 0.619 nan 8.150 nan 0.000 0.493 57 D N 1.221 121.679 120.400 0.098 0.000 2.277 57 D HA 0.365 5.055 4.640 0.083 0.000 0.249 57 D C -0.603 175.735 176.300 0.064 0.000 1.134 57 D CA 0.030 54.079 54.000 0.082 0.000 0.863 57 D CB 0.416 41.251 40.800 0.057 0.000 1.143 57 D HN 0.337 nan 8.370 nan 0.000 0.458 58 I N 6.490 127.100 120.570 0.066 0.000 2.388 58 I HA 0.163 4.383 4.170 0.083 0.000 0.281 58 I C -1.482 174.663 176.117 0.047 0.000 1.046 58 I CA -1.873 59.459 61.300 0.053 0.000 1.187 58 I CB 1.620 39.654 38.000 0.055 0.000 1.351 58 I HN 0.271 nan 8.210 nan 0.000 0.472 59 P HA -0.107 nan 4.420 nan 0.000 0.214 59 P C 0.101 177.423 177.300 0.035 0.000 1.163 59 P CA 1.253 64.372 63.100 0.032 0.000 0.883 59 P CB 0.145 31.861 31.700 0.027 0.000 0.788 60 N N 1.392 120.114 118.700 0.037 0.000 2.555 60 N HA 0.068 4.857 4.740 0.083 0.000 0.244 60 N C -0.553 174.989 175.510 0.052 0.000 1.114 60 N CA 0.380 53.455 53.050 0.041 0.000 0.963 60 N CB 0.035 38.545 38.487 0.038 0.000 1.276 60 N HN 0.061 nan 8.380 nan 0.000 0.510 61 D N 0.761 121.196 120.400 0.059 0.000 2.978 61 D HA 0.102 4.792 4.640 0.083 0.000 0.268 61 D C -0.599 175.752 176.300 0.085 0.000 1.252 61 D CA -0.221 53.825 54.000 0.077 0.000 0.771 61 D CB 0.335 41.181 40.800 0.078 0.000 1.361 61 D HN 0.039 nan 8.370 nan 0.000 0.558 62 S N 1.415 117.167 115.700 0.086 0.000 2.584 62 S HA 0.384 4.903 4.470 0.083 0.000 0.270 62 S C -2.197 172.474 174.600 0.118 0.000 1.346 62 S CA -0.663 57.588 58.200 0.085 0.000 1.018 62 S CB 0.728 63.973 63.200 0.074 0.000 0.899 62 S HN 0.333 nan 8.310 nan 0.000 0.542 63 P HA 0.167 nan 4.420 nan 0.000 0.272 63 P C -0.905 176.500 177.300 0.176 0.000 1.223 63 P CA -0.253 62.928 63.100 0.134 0.000 0.784 63 P CB 0.281 32.031 31.700 0.083 0.000 0.923 64 F N 3.691 123.684 119.950 0.072 0.000 2.335 64 F HA 0.198 4.775 4.527 0.082 0.000 0.365 64 F C 1.230 177.059 175.800 0.049 0.000 1.122 64 F CA 0.219 58.259 58.000 0.068 0.000 1.151 64 F CB -0.294 38.761 39.000 0.092 0.000 1.282 64 F HN 0.520 nan 8.300 nan 0.000 0.513 65 Q N 2.936 122.510 119.800 -0.376 0.000 2.075 65 Q HA -0.387 4.003 4.340 0.083 0.000 0.379 65 Q C 1.188 177.125 176.000 -0.105 0.000 0.742 65 Q CA 2.446 58.065 55.803 -0.306 0.000 0.973 65 Q CB -1.408 27.057 28.738 -0.454 0.000 2.260 65 Q HN 0.797 nan 8.270 nan 0.000 0.824 66 I N 0.433 120.971 120.570 -0.053 0.000 3.526 66 I HA 0.088 4.307 4.170 0.083 0.000 0.294 66 I C 0.336 176.497 176.117 0.073 0.000 1.229 66 I CA 0.158 61.465 61.300 0.012 0.000 1.408 66 I CB 0.803 38.809 38.000 0.009 0.000 1.127 66 I HN 0.153 nan 8.210 nan 0.000 0.439 67 V N 3.251 123.248 119.914 0.138 0.000 2.694 67 V HA -0.087 4.083 4.120 0.083 0.000 0.306 67 V C 0.035 176.234 176.094 0.176 0.000 1.054 67 V CA 0.604 63.020 62.300 0.193 0.000 1.161 67 V CB 0.160 32.164 31.823 0.302 0.000 0.916 67 V HN 0.236 nan 8.190 nan 0.000 0.490 68 K N 4.375 124.865 120.400 0.150 0.000 2.221 68 K HA 0.406 4.776 4.320 0.083 0.000 0.258 68 K C 0.242 176.931 176.600 0.147 0.000 0.944 68 K CA -0.729 55.632 56.287 0.125 0.000 0.823 68 K CB 0.929 33.477 32.500 0.079 0.000 1.113 68 K HN 0.769 nan 8.250 nan 0.000 0.431 69 N N 1.529 120.310 118.700 0.136 0.000 2.705 69 N HA -0.148 4.642 4.740 0.083 0.000 0.255 69 N C -1.936 173.699 175.510 0.208 0.000 1.008 69 N CA 0.383 53.520 53.050 0.145 0.000 0.742 69 N CB -1.069 37.486 38.487 0.114 0.000 0.906 69 N HN 0.551 nan 8.380 nan 0.000 0.541 70 P HA -0.161 nan 4.420 nan 0.000 0.217 70 P C 1.171 178.612 177.300 0.236 0.000 1.150 70 P CA 1.293 64.616 63.100 0.371 0.000 0.832 70 P CB 0.158 32.069 31.700 0.353 0.000 0.787 71 R N -0.345 120.226 120.500 0.117 0.000 2.153 71 R HA 0.078 4.467 4.340 0.083 0.000 0.218 71 R C 2.635 178.916 176.300 -0.031 0.000 1.072 71 R CA 0.984 57.086 56.100 0.003 0.000 0.990 71 R CB -0.535 29.785 30.300 0.034 0.000 0.889 71 R HN 0.180 nan 8.270 nan 0.000 0.452 72 S N 0.328 116.068 115.700 0.067 0.000 2.357 72 S HA -0.066 4.453 4.470 0.083 0.000 0.221 72 S C 2.079 176.719 174.600 0.067 0.000 1.031 72 S CA 1.012 59.296 58.200 0.139 0.000 0.982 72 S CB -0.024 63.328 63.200 0.252 0.000 0.853 72 S HN 0.039 nan 8.310 nan 0.000 0.458 73 V N 1.740 121.725 119.914 0.119 0.000 2.307 73 V HA -0.090 4.079 4.120 0.083 0.000 0.245 73 V C 2.648 178.523 176.094 -0.365 0.000 1.045 73 V CA 1.900 64.155 62.300 -0.075 0.000 1.024 73 V CB -1.483 30.506 31.823 0.277 0.000 0.651 73 V HN 0.576 nan 8.190 nan 0.000 0.449 74 G N -0.201 108.211 108.800 -0.648 0.000 2.440 74 G HA2 -0.339 3.670 3.960 0.083 0.000 0.218 74 G HA3 -0.339 3.670 3.960 0.083 0.000 0.218 74 G C 1.617 176.222 174.900 -0.492 0.000 1.154 74 G CA 1.285 45.612 45.100 -1.288 0.000 0.767 74 G HN 0.462 nan 8.290 nan 0.000 0.552 75 K N 0.867 121.032 120.400 -0.392 0.000 2.155 75 K HA 0.279 4.649 4.320 0.083 0.000 0.203 75 K C 2.597 178.996 176.600 -0.335 0.000 1.052 75 K CA 1.205 57.300 56.287 -0.321 0.000 0.948 75 K CB -0.430 31.959 32.500 -0.186 0.000 0.728 75 K HN 0.165 nan 8.250 nan 0.000 0.448 76 A N -0.429 122.108 122.820 -0.471 0.000 1.969 76 A HA -0.064 4.305 4.320 0.083 0.000 0.218 76 A C 2.151 179.519 177.584 -0.361 0.000 1.169 76 A CA 1.873 53.539 52.037 -0.618 0.000 0.635 76 A CB -0.495 17.406 19.000 -1.831 0.000 0.810 76 A HN 0.298 nan 8.150 nan 0.000 0.445 77 S N -1.013 114.496 115.700 -0.318 0.000 2.406 77 S HA -0.080 4.440 4.470 0.083 0.000 0.224 77 S C 1.923 176.341 174.600 -0.304 0.000 1.030 77 S CA 1.015 59.165 58.200 -0.083 0.000 0.958 77 S CB -0.130 63.203 63.200 0.222 0.000 0.811 77 S HN 0.764 nan 8.310 nan 0.000 0.489 78 E N 1.369 121.099 120.200 -0.783 0.000 2.058 78 E HA -0.259 4.141 4.350 0.083 0.000 0.194 78 E C 2.139 178.308 176.600 -0.718 0.000 0.997 78 E CA 1.292 56.749 56.400 -1.572 0.000 0.801 78 E CB -0.143 28.595 29.700 -1.603 0.000 0.746 78 E HN 0.495 nan 8.360 nan 0.000 0.450 79 Q N -0.110 119.450 119.800 -0.400 0.000 2.050 79 Q HA -0.184 4.205 4.340 0.083 0.000 0.202 79 Q C 2.302 178.231 176.000 -0.118 0.000 0.980 79 Q CA 1.557 57.247 55.803 -0.189 0.000 0.840 79 Q CB -0.116 28.606 28.738 -0.027 0.000 0.898 79 Q HN 0.351 nan 8.270 nan 0.000 0.424 80 L N 0.090 121.287 121.223 -0.043 0.000 2.156 80 L HA 0.008 4.397 4.340 0.083 0.000 0.208 80 L C 1.993 178.855 176.870 -0.015 0.000 1.095 80 L CA 1.864 56.713 54.840 0.015 0.000 0.770 80 L CB -0.657 41.467 42.059 0.110 0.000 0.914 80 L HN 0.203 nan 8.230 nan 0.000 0.439 81 A N -0.317 122.466 122.820 -0.061 0.000 1.877 81 A HA -0.057 4.312 4.320 0.083 0.000 0.216 81 A C 2.336 179.905 177.584 -0.025 0.000 1.186 81 A CA 1.482 53.520 52.037 0.001 0.000 0.620 81 A CB -1.566 17.440 19.000 0.011 0.000 0.822 81 A HN 0.496 nan 8.150 nan 0.000 0.443 82 G N -0.281 108.462 108.800 -0.095 0.000 2.432 82 G HA2 -0.172 3.838 3.960 0.083 0.000 0.219 82 G HA3 -0.172 3.838 3.960 0.083 0.000 0.219 82 G C 1.556 176.426 174.900 -0.051 0.000 1.135 82 G CA 1.092 46.150 45.100 -0.069 0.000 0.767 82 G HN 0.422 nan 8.290 nan 0.000 0.550 83 K N 0.559 120.923 120.400 -0.060 0.000 2.025 83 K HA 0.051 4.421 4.320 0.083 0.000 0.207 83 K C 2.538 179.078 176.600 -0.101 0.000 1.049 83 K CA 0.573 56.817 56.287 -0.070 0.000 0.933 83 K CB -1.225 31.232 32.500 -0.072 0.000 0.714 83 K HN 0.246 nan 8.250 nan 0.000 0.438 84 V N 1.882 121.759 119.914 -0.063 0.000 2.594 84 V HA -0.197 3.973 4.120 0.083 0.000 0.253 84 V C 2.404 178.473 176.094 -0.041 0.000 1.069 84 V CA 1.762 64.026 62.300 -0.060 0.000 1.082 84 V CB -0.783 31.054 31.823 0.023 0.000 0.680 84 V HN 0.283 nan 8.190 nan 0.000 0.469 85 A N 0.285 123.099 122.820 -0.010 0.000 1.873 85 A HA -0.213 4.157 4.320 0.083 0.000 0.215 85 A C 2.215 179.788 177.584 -0.017 0.000 1.186 85 A CA 1.843 53.884 52.037 0.006 0.000 0.616 85 A CB -0.469 18.540 19.000 0.015 0.000 0.823 85 A HN 0.549 nan 8.150 nan 0.000 0.442 86 E N 0.068 120.252 120.200 -0.027 0.000 2.051 86 E HA -0.142 4.258 4.350 0.083 0.000 0.192 86 E C 1.851 178.438 176.600 -0.023 0.000 0.991 86 E CA 1.690 58.084 56.400 -0.010 0.000 0.799 86 E CB -0.717 28.991 29.700 0.014 0.000 0.748 86 E HN 0.237 nan 8.360 nan 0.000 0.449 87 V N 0.479 120.322 119.914 -0.118 0.000 2.295 87 V HA -0.227 3.943 4.120 0.083 0.000 0.246 87 V C 1.937 177.990 176.094 -0.068 0.000 1.049 87 V CA 2.163 64.352 62.300 -0.185 0.000 1.024 87 V CB -0.387 31.175 31.823 -0.435 0.000 0.648 87 V HN 0.201 nan 8.190 nan 0.000 0.447 88 K N 0.069 120.440 120.400 -0.048 0.000 2.209 88 K HA -0.171 4.199 4.320 0.083 0.000 0.204 88 K C 2.106 178.730 176.600 0.040 0.000 1.048 88 K CA 1.449 57.752 56.287 0.027 0.000 0.940 88 K CB -0.410 32.138 32.500 0.079 0.000 0.729 88 K HN 0.481 nan 8.250 nan 0.000 0.451 89 K N 0.696 121.101 120.400 0.008 0.000 2.296 89 K HA 0.011 4.380 4.320 0.083 0.000 0.200 89 K C 0.862 177.480 176.600 0.029 0.000 1.048 89 K CA 0.539 56.831 56.287 0.008 0.000 0.966 89 K CB 0.215 32.716 32.500 0.001 0.000 0.754 89 K HN 0.035 nan 8.250 nan 0.000 0.466 90 N N 0.465 119.190 118.700 0.042 0.000 2.313 90 N HA 0.035 4.824 4.740 0.083 0.000 0.207 90 N C -0.182 175.362 175.510 0.056 0.000 1.141 90 N CA 0.712 53.798 53.050 0.060 0.000 0.830 90 N CB 0.970 39.521 38.487 0.108 0.000 1.008 90 N HN 0.282 nan 8.380 nan 0.000 0.481 91 G N 1.536 110.370 108.800 0.057 0.000 2.359 91 G HA2 -0.307 3.703 3.960 0.083 0.000 0.298 91 G HA3 -0.307 3.703 3.960 0.083 0.000 0.298 91 G C -0.179 174.751 174.900 0.050 0.000 1.030 91 G CA 0.135 45.274 45.100 0.065 0.000 1.149 91 G HN 0.355 nan 8.290 nan 0.000 0.512 92 R N -0.999 119.523 120.500 0.036 0.000 2.698 92 R HA 0.485 4.874 4.340 0.083 0.000 0.275 92 R C 0.144 176.433 176.300 -0.018 0.000 1.001 92 R CA -1.196 54.908 56.100 0.008 0.000 0.896 92 R CB 1.609 31.912 30.300 0.005 0.000 1.218 92 R HN 0.206 nan 8.270 nan 0.000 0.462 93 I N 2.828 123.393 120.570 -0.009 0.000 2.406 93 I HA -0.004 4.215 4.170 0.083 0.000 0.293 93 I C 0.492 176.593 176.117 -0.028 0.000 1.101 93 I CA 0.205 61.516 61.300 0.018 0.000 1.334 93 I CB 0.584 38.684 38.000 0.168 0.000 1.421 93 I HN 0.602 nan 8.210 nan 0.000 0.513 94 S N 7.540 123.186 115.700 -0.089 0.000 2.533 94 S HA 0.302 4.822 4.470 0.083 0.000 0.282 94 S C -0.395 174.199 174.600 -0.011 0.000 1.304 94 S CA -0.687 57.451 58.200 -0.103 0.000 1.063 94 S CB 1.208 64.323 63.200 -0.141 0.000 0.881 94 S HN 0.577 nan 8.310 nan 0.000 0.493 95 L N 4.127 125.348 121.223 -0.003 0.000 2.318 95 L HA 0.453 4.842 4.340 0.083 0.000 0.277 95 L C -1.219 175.677 176.870 0.043 0.000 1.008 95 L CA -0.774 54.105 54.840 0.065 0.000 0.846 95 L CB 1.256 43.369 42.059 0.090 0.000 1.220 95 L HN 0.618 nan 8.230 nan 0.000 0.423 96 V N 6.571 126.521 119.914 0.060 0.000 2.304 96 V HA 0.218 4.387 4.120 0.083 0.000 0.262 96 V C 0.368 176.513 176.094 0.085 0.000 1.061 96 V CA -0.285 62.062 62.300 0.078 0.000 0.872 96 V CB 1.026 32.917 31.823 0.113 0.000 1.077 96 V HN 0.558 nan 8.190 nan 0.000 0.480 97 L N 5.657 126.928 121.223 0.081 0.000 2.312 97 L HA 0.575 4.965 4.340 0.083 0.000 0.287 97 L C 1.009 177.946 176.870 0.112 0.000 1.091 97 L CA 0.201 55.089 54.840 0.079 0.000 0.846 97 L CB 0.232 42.330 42.059 0.065 0.000 1.219 97 L HN 0.685 nan 8.230 nan 0.000 0.439 98 G N 1.436 110.309 108.800 0.122 0.000 3.122 98 G HA2 0.679 4.689 3.960 0.083 0.000 0.180 98 G HA3 0.679 4.689 3.960 0.083 0.000 0.180 98 G C 0.220 175.208 174.900 0.147 0.000 1.279 98 G CA 0.181 45.382 45.100 0.168 0.000 0.987 98 G HN 0.531 nan 8.290 nan 0.000 0.589 99 G N -0.531 108.373 108.800 0.174 0.000 2.930 99 G HA2 0.405 4.415 3.960 0.083 0.000 0.209 99 G HA3 0.405 4.415 3.960 0.083 0.000 0.209 99 G C -0.143 174.846 174.900 0.148 0.000 2.018 99 G CA 0.671 45.852 45.100 0.136 0.000 0.751 99 G HN 0.820 nan 8.290 nan 0.000 0.770 100 D N -2.029 118.480 120.400 0.182 0.000 2.358 100 D HA 0.149 4.839 4.640 0.083 0.000 0.244 100 D C 0.725 177.228 176.300 0.338 0.000 1.163 100 D CA -0.368 53.788 54.000 0.260 0.000 0.945 100 D CB 0.798 41.732 40.800 0.223 0.000 1.152 100 D HN 0.452 nan 8.370 nan 0.000 0.451 101 H N -0.834 118.412 119.070 0.294 0.000 2.567 101 H HA -0.084 4.522 4.556 0.082 0.000 0.276 101 H C 1.712 177.211 175.328 0.284 0.000 1.016 101 H CA 0.469 56.667 56.048 0.249 0.000 1.186 101 H CB 0.417 30.325 29.762 0.244 0.000 1.351 101 H HN 0.529 nan 8.280 nan 0.000 0.605 102 S N 0.369 116.314 115.700 0.408 0.000 2.370 102 S HA -0.188 4.332 4.470 0.083 0.000 0.226 102 S C 2.015 176.739 174.600 0.206 0.000 1.033 102 S CA 0.951 59.322 58.200 0.286 0.000 1.011 102 S CB -0.671 62.698 63.200 0.281 0.000 0.852 102 S HN 0.417 nan 8.310 nan 0.000 0.457 103 L N 1.724 123.060 121.223 0.189 0.000 2.270 103 L HA -0.143 4.247 4.340 0.083 0.000 0.217 103 L C 3.079 180.061 176.870 0.187 0.000 1.107 103 L CA 0.963 55.876 54.840 0.121 0.000 0.772 103 L CB -0.972 41.166 42.059 0.132 0.000 0.902 103 L HN 0.498 nan 8.230 nan 0.000 0.439 104 A N 0.527 123.494 122.820 0.246 0.000 1.986 104 A HA -0.223 4.146 4.320 0.083 0.000 0.220 104 A C 2.220 179.938 177.584 0.224 0.000 1.171 104 A CA 1.747 53.931 52.037 0.246 0.000 0.640 104 A CB -0.667 18.467 19.000 0.223 0.000 0.811 104 A HN 0.436 nan 8.150 nan 0.000 0.451 105 I N -0.537 120.158 120.570 0.208 0.000 2.163 105 I HA -0.235 3.984 4.170 0.083 0.000 0.243 105 I C 2.685 178.951 176.117 0.248 0.000 1.085 105 I CA 1.336 62.746 61.300 0.183 0.000 1.347 105 I CB -0.754 37.321 38.000 0.126 0.000 1.044 105 I HN 0.402 nan 8.210 nan 0.000 0.408 106 G N -0.652 108.314 108.800 0.277 0.000 2.421 106 G HA2 -0.218 3.791 3.960 0.083 0.000 0.217 106 G HA3 -0.218 3.791 3.960 0.083 0.000 0.217 106 G C 1.769 176.801 174.900 0.219 0.000 1.143 106 G CA 0.912 46.196 45.100 0.307 0.000 0.784 106 G HN 0.345 nan 8.290 nan 0.000 0.541 107 S N 0.004 115.819 115.700 0.191 0.000 2.345 107 S HA 0.027 4.547 4.470 0.083 0.000 0.219 107 S C 2.365 177.048 174.600 0.137 0.000 1.031 107 S CA 0.625 58.943 58.200 0.196 0.000 0.984 107 S CB -0.242 63.126 63.200 0.279 0.000 0.874 107 S HN 0.332 nan 8.310 nan 0.000 0.451 108 I N 1.084 121.654 120.570 0.001 0.000 2.361 108 I HA -0.135 4.084 4.170 0.083 0.000 0.251 108 I C 2.411 178.545 176.117 0.029 0.000 1.133 108 I CA 0.854 62.068 61.300 -0.143 0.000 1.413 108 I CB -0.399 37.522 38.000 -0.132 0.000 1.073 108 I HN 0.293 nan 8.210 nan 0.000 0.424 109 S N 0.841 116.614 115.700 0.120 0.000 2.338 109 S HA -0.097 4.423 4.470 0.083 0.000 0.218 109 S C 2.162 176.874 174.600 0.186 0.000 1.032 109 S CA 1.410 59.712 58.200 0.169 0.000 0.999 109 S CB -0.843 62.539 63.200 0.303 0.000 0.905 109 S HN 0.589 nan 8.310 nan 0.000 0.439 110 G N 0.600 109.521 108.800 0.202 0.000 2.440 110 G HA2 -0.293 3.716 3.960 0.083 0.000 0.218 110 G HA3 -0.293 3.716 3.960 0.083 0.000 0.218 110 G C 1.160 176.172 174.900 0.187 0.000 1.154 110 G CA 1.308 46.503 45.100 0.157 0.000 0.767 110 G HN 0.685 nan 8.290 nan 0.000 0.552 111 H N 0.533 119.659 119.070 0.094 0.000 2.321 111 H HA 0.014 4.619 4.556 0.082 0.000 0.300 111 H C 2.827 178.232 175.328 0.129 0.000 1.087 111 H CA 1.034 57.160 56.048 0.129 0.000 1.319 111 H CB 0.062 29.919 29.762 0.157 0.000 1.379 111 H HN 0.352 nan 8.280 nan 0.000 0.501 112 A N 1.154 124.070 122.820 0.160 0.000 1.972 112 A HA -0.164 4.206 4.320 0.083 0.000 0.219 112 A C 2.351 179.979 177.584 0.073 0.000 1.169 112 A CA 1.240 53.315 52.037 0.065 0.000 0.635 112 A CB -0.458 18.552 19.000 0.015 0.000 0.810 112 A HN 0.474 nan 8.150 nan 0.000 0.446 113 R N -0.673 119.877 120.500 0.082 0.000 2.119 113 R HA -0.164 4.226 4.340 0.083 0.000 0.246 113 R C 1.686 177.984 176.300 -0.002 0.000 1.146 113 R CA 1.820 57.949 56.100 0.049 0.000 0.962 113 R CB -0.526 29.810 30.300 0.060 0.000 0.863 113 R HN 0.447 nan 8.270 nan 0.000 0.442 114 V N -0.714 119.178 119.914 -0.036 0.000 3.354 114 V HA -0.002 4.167 4.120 0.083 0.000 0.258 114 V C 0.331 176.166 176.094 -0.432 0.000 1.159 114 V CA 0.736 62.899 62.300 -0.227 0.000 1.125 114 V CB -0.165 31.485 31.823 -0.288 0.000 0.774 114 V HN 0.299 nan 8.190 nan 0.000 0.464 115 H N 0.762 119.879 119.070 0.079 0.000 2.651 115 H HA 0.240 4.846 4.556 0.083 0.000 0.252 115 H C -1.999 173.321 175.328 -0.013 0.000 1.365 115 H CA -1.455 54.617 56.048 0.041 0.000 1.539 115 H CB 1.327 31.131 29.762 0.069 0.000 1.621 115 H HN 0.162 nan 8.280 nan 0.000 0.526 116 P HA -0.111 nan 4.420 nan 0.000 0.225 116 P C 0.605 177.914 177.300 0.015 0.000 1.148 116 P CA 0.971 64.089 63.100 0.031 0.000 0.779 116 P CB 0.368 32.081 31.700 0.021 0.000 0.780 117 D N -0.074 120.344 120.400 0.030 0.000 2.460 117 D HA 0.067 4.757 4.640 0.083 0.000 0.229 117 D C 0.741 177.027 176.300 -0.023 0.000 1.170 117 D CA -0.627 53.374 54.000 0.002 0.000 0.827 117 D CB -0.984 39.822 40.800 0.011 0.000 0.973 117 D HN 0.134 nan 8.370 nan 0.000 0.496 118 L N -1.146 120.048 121.223 -0.048 0.000 2.439 118 L HA 0.672 5.061 4.340 0.083 0.000 0.269 118 L C 0.342 177.177 176.870 -0.060 0.000 1.179 118 L CA -0.312 54.467 54.840 -0.100 0.000 0.828 118 L CB 0.863 42.768 42.059 -0.257 0.000 1.106 118 L HN -0.040 nan 8.230 nan 0.000 0.467 119 G N 2.150 110.933 108.800 -0.028 0.000 2.416 119 G HA2 0.634 4.643 3.960 0.083 0.000 0.329 119 G HA3 0.634 4.643 3.960 0.083 0.000 0.329 119 G C -1.255 173.688 174.900 0.070 0.000 1.173 119 G CA -0.666 44.440 45.100 0.010 0.000 0.929 119 G HN 0.673 nan 8.290 nan 0.000 0.475 120 V N 2.914 122.883 119.914 0.092 0.000 2.409 120 V HA 0.431 4.601 4.120 0.083 0.000 0.291 120 V C -0.152 176.044 176.094 0.171 0.000 1.020 120 V CA -0.599 61.803 62.300 0.171 0.000 0.848 120 V CB 1.359 33.289 31.823 0.179 0.000 0.990 120 V HN 0.622 nan 8.190 nan 0.000 0.430 121 I N 4.534 125.223 120.570 0.198 0.000 2.339 121 I HA 0.339 4.559 4.170 0.083 0.000 0.290 121 I C -0.758 175.509 176.117 0.249 0.000 0.994 121 I CA -0.220 61.191 61.300 0.185 0.000 1.191 121 I CB 1.394 39.472 38.000 0.130 0.000 1.343 121 I HN 0.658 nan 8.210 nan 0.000 0.458 122 W N 8.152 129.471 121.300 0.032 0.000 2.338 122 W HA 0.457 5.164 4.660 0.080 0.000 0.315 122 W C -1.451 175.136 176.519 0.115 0.000 1.005 122 W CA -0.609 56.788 57.345 0.087 0.000 1.380 122 W CB 1.474 30.949 29.460 0.025 0.000 1.235 122 W HN 0.090 nan 8.180 nan 0.000 0.409 123 V N 6.915 126.834 119.914 0.008 0.000 2.389 123 V HA 0.231 4.400 4.120 0.083 0.000 0.264 123 V C -0.003 176.000 176.094 -0.150 0.000 1.049 123 V CA 0.473 62.654 62.300 -0.198 0.000 0.932 123 V CB 0.908 32.230 31.823 -0.834 0.000 1.011 123 V HN 0.415 nan 8.190 nan 0.000 0.475 124 D N 3.046 123.520 120.400 0.123 0.000 2.648 124 D HA 0.479 5.168 4.640 0.083 0.000 0.244 124 D C 0.333 176.679 176.300 0.077 0.000 1.244 124 D CA -0.069 54.050 54.000 0.197 0.000 0.772 124 D CB 2.551 43.722 40.800 0.620 0.000 1.379 124 D HN 0.388 nan 8.370 nan 0.000 0.428 125 A N 1.287 124.071 122.820 -0.060 0.000 2.178 125 A HA 0.147 4.516 4.320 0.083 0.000 0.211 125 A C 0.179 177.438 177.584 -0.541 0.000 1.157 125 A CA 0.973 52.816 52.037 -0.323 0.000 0.780 125 A CB -0.260 18.461 19.000 -0.465 0.000 0.828 125 A HN 0.535 nan 8.150 nan 0.000 0.476 126 H N -2.778 116.325 119.070 0.055 0.000 2.771 126 H HA 0.437 5.045 4.556 0.086 0.000 0.367 126 H C 1.165 176.422 175.328 -0.118 0.000 1.172 126 H CA 0.047 56.081 56.048 -0.024 0.000 1.186 126 H CB 1.275 31.044 29.762 0.012 0.000 1.790 126 H HN 0.092 nan 8.280 nan 0.000 0.556 127 T N -2.936 111.489 114.554 -0.215 0.000 3.057 127 T HA -0.006 4.394 4.350 0.083 0.000 0.254 127 T C 0.075 174.563 174.700 -0.353 0.000 1.094 127 T CA 0.228 61.915 62.100 -0.689 0.000 1.088 127 T CB -0.234 68.153 68.868 -0.801 0.000 0.934 127 T HN 0.647 nan 8.240 nan 0.000 0.497 128 D N 0.605 120.944 120.400 -0.102 0.000 2.692 128 D HA -0.155 4.534 4.640 0.083 0.000 0.233 128 D C 0.029 176.253 176.300 -0.126 0.000 1.172 128 D CA 0.396 54.368 54.000 -0.046 0.000 0.636 128 D CB -1.510 39.353 40.800 0.106 0.000 1.028 128 D HN 0.613 nan 8.370 nan 0.000 0.419 129 I N -0.883 119.615 120.570 -0.120 0.000 3.833 129 I HA 0.025 4.245 4.170 0.083 0.000 0.328 129 I C 0.197 176.274 176.117 -0.067 0.000 1.554 129 I CA -0.341 60.898 61.300 -0.102 0.000 1.116 129 I CB 0.122 38.058 38.000 -0.107 0.000 1.182 129 I HN -0.116 nan 8.210 nan 0.000 0.459 130 N N 1.819 120.497 118.700 -0.036 0.000 2.482 130 N HA 0.138 4.928 4.740 0.083 0.000 0.260 130 N C 0.168 175.655 175.510 -0.038 0.000 1.236 130 N CA 0.474 53.509 53.050 -0.024 0.000 0.938 130 N CB 1.157 39.646 38.487 0.003 0.000 1.128 130 N HN 0.285 nan 8.380 nan 0.000 0.448 131 T N -1.666 112.849 114.554 -0.065 0.000 2.936 131 T HA 0.396 4.795 4.350 0.083 0.000 0.282 131 T C -2.003 172.651 174.700 -0.077 0.000 1.003 131 T CA -1.695 60.325 62.100 -0.135 0.000 1.005 131 T CB 1.702 70.484 68.868 -0.145 0.000 1.097 131 T HN 0.145 nan 8.240 nan 0.000 0.532 132 P HA 0.168 nan 4.420 nan 0.000 0.230 132 P C 0.810 178.120 177.300 0.015 0.000 1.158 132 P CA 0.644 63.753 63.100 0.014 0.000 0.769 132 P CB -0.065 31.665 31.700 0.050 0.000 0.807 133 L N -2.209 118.998 121.223 -0.028 0.000 2.693 133 L HA 0.164 4.553 4.340 0.083 0.000 0.235 133 L C 1.607 178.457 176.870 -0.034 0.000 1.127 133 L CA 0.744 55.567 54.840 -0.028 0.000 0.914 133 L CB -0.392 41.644 42.059 -0.039 0.000 1.193 133 L HN 0.054 nan 8.230 nan 0.000 0.502 134 T N -6.480 108.055 114.554 -0.031 0.000 2.955 134 T HA 0.017 4.416 4.350 0.083 0.000 0.251 134 T C 0.994 175.686 174.700 -0.013 0.000 1.002 134 T CA -0.001 62.082 62.100 -0.028 0.000 0.970 134 T CB 0.063 68.912 68.868 -0.031 0.000 1.091 134 T HN -0.010 nan 8.240 nan 0.000 0.495 135 T N 2.923 117.477 114.554 0.001 0.000 2.888 135 T HA 0.282 4.682 4.350 0.083 0.000 0.301 135 T C 1.452 176.161 174.700 0.016 0.000 1.001 135 T CA 0.793 62.904 62.100 0.019 0.000 1.147 135 T CB 0.918 69.814 68.868 0.047 0.000 0.931 135 T HN 0.525 nan 8.240 nan 0.000 0.541 136 T N 0.563 115.126 114.554 0.016 0.000 3.022 136 T HA 0.073 4.473 4.350 0.083 0.000 0.250 136 T C 2.024 176.737 174.700 0.022 0.000 1.060 136 T CA 0.631 62.737 62.100 0.011 0.000 1.013 136 T CB -0.083 68.788 68.868 0.004 0.000 0.982 136 T HN 0.570 nan 8.240 nan 0.000 0.508 137 S N 0.540 116.261 115.700 0.035 0.000 2.456 137 S HA 0.419 4.939 4.470 0.083 0.000 0.224 137 S C 2.205 176.839 174.600 0.056 0.000 1.035 137 S CA 0.890 59.117 58.200 0.046 0.000 0.940 137 S CB -0.718 62.520 63.200 0.063 0.000 0.799 137 S HN 1.275 nan 8.310 nan 0.000 0.508 138 G N 1.699 110.540 108.800 0.068 0.000 2.205 138 G HA2 -0.248 3.762 3.960 0.083 0.000 0.261 138 G HA3 -0.248 3.762 3.960 0.083 0.000 0.261 138 G C -0.213 174.752 174.900 0.108 0.000 0.980 138 G CA 0.126 45.276 45.100 0.084 0.000 0.632 138 G HN 0.572 nan 8.290 nan 0.000 0.533 139 N N 0.805 119.575 118.700 0.116 0.000 2.431 139 N HA 0.337 5.127 4.740 0.083 0.000 0.265 139 N C 1.570 177.217 175.510 0.229 0.000 1.184 139 N CA -0.084 53.053 53.050 0.145 0.000 0.943 139 N CB 1.064 39.646 38.487 0.158 0.000 1.080 139 N HN 0.266 nan 8.380 nan 0.000 0.477 140 L N 1.599 122.946 121.223 0.207 0.000 2.362 140 L HA -0.125 4.264 4.340 0.083 0.000 0.219 140 L C 1.749 178.797 176.870 0.297 0.000 1.134 140 L CA 0.770 55.742 54.840 0.219 0.000 0.807 140 L CB -0.405 41.762 42.059 0.181 0.000 0.927 140 L HN 0.727 nan 8.230 nan 0.000 0.447 141 H N -2.477 116.688 119.070 0.158 0.000 2.562 141 H HA 0.086 4.692 4.556 0.083 0.000 0.272 141 H C 1.449 176.898 175.328 0.202 0.000 1.019 141 H CA 0.351 56.523 56.048 0.206 0.000 1.160 141 H CB 0.036 29.925 29.762 0.211 0.000 1.334 141 H HN 0.178 nan 8.280 nan 0.000 0.611 142 G N 0.032 108.948 108.800 0.193 0.000 3.735 142 G HA2 0.086 4.095 3.960 0.083 0.000 0.283 142 G HA3 0.086 4.095 3.960 0.083 0.000 0.283 142 G C 0.602 175.552 174.900 0.084 0.000 1.007 142 G CA -0.277 44.847 45.100 0.040 0.000 0.821 142 G HN 0.444 nan 8.290 nan 0.000 0.505 143 Q N -0.191 119.698 119.800 0.149 0.000 2.126 143 Q HA 0.090 4.480 4.340 0.083 0.000 0.233 143 Q C -1.093 175.058 176.000 0.252 0.000 0.788 143 Q CA -0.564 55.347 55.803 0.181 0.000 0.968 143 Q CB 1.030 29.936 28.738 0.279 0.000 1.163 143 Q HN 0.260 nan 8.270 nan 0.000 0.471 144 P HA -0.213 nan 4.420 nan 0.000 0.217 144 P C 1.393 178.781 177.300 0.148 0.000 1.158 144 P CA 1.374 64.587 63.100 0.189 0.000 0.887 144 P CB 0.079 31.926 31.700 0.245 0.000 0.792 145 V N 1.180 121.063 119.914 -0.053 0.000 2.490 145 V HA -0.205 3.965 4.120 0.083 0.000 0.250 145 V C 3.036 179.095 176.094 -0.057 0.000 1.061 145 V CA 2.306 64.496 62.300 -0.183 0.000 1.064 145 V CB -1.778 29.797 31.823 -0.414 0.000 0.670 145 V HN 0.330 nan 8.190 nan 0.000 0.461 146 S N 0.059 115.757 115.700 -0.005 0.000 2.419 146 S HA -0.146 4.373 4.470 0.083 0.000 0.233 146 S C 1.735 176.234 174.600 -0.168 0.000 1.016 146 S CA 1.394 59.535 58.200 -0.100 0.000 0.974 146 S CB -0.630 62.468 63.200 -0.170 0.000 0.786 146 S HN 0.502 nan 8.310 nan 0.000 0.492 147 F N 1.175 121.051 119.950 -0.124 0.000 2.664 147 F HA 0.427 5.003 4.527 0.082 0.000 0.296 147 F C 1.823 177.551 175.800 -0.120 0.000 1.125 147 F CA 0.119 58.034 58.000 -0.141 0.000 1.444 147 F CB -0.228 38.675 39.000 -0.161 0.000 1.114 147 F HN 0.170 nan 8.300 nan 0.000 0.576 148 L N -0.807 120.463 121.223 0.079 0.000 2.354 148 L HA 0.089 4.478 4.340 0.083 0.000 0.212 148 L C 0.614 177.467 176.870 -0.028 0.000 1.091 148 L CA 0.188 55.039 54.840 0.017 0.000 0.828 148 L CB -0.192 41.882 42.059 0.025 0.000 0.973 148 L HN -0.071 nan 8.230 nan 0.000 0.461 149 L N 0.665 121.857 121.223 -0.051 0.000 2.380 149 L HA 0.076 4.465 4.340 0.083 0.000 0.273 149 L C 1.227 178.059 176.870 -0.063 0.000 1.138 149 L CA 0.009 54.812 54.840 -0.062 0.000 0.832 149 L CB 1.145 43.160 42.059 -0.074 0.000 1.124 149 L HN 0.090 nan 8.230 nan 0.000 0.454 150 K N 1.756 122.125 120.400 -0.052 0.000 2.062 150 K HA -0.142 4.228 4.320 0.083 0.000 0.205 150 K C 1.555 178.125 176.600 -0.051 0.000 1.051 150 K CA 1.150 57.408 56.287 -0.049 0.000 0.941 150 K CB 0.110 32.587 32.500 -0.038 0.000 0.719 150 K HN 0.508 nan 8.250 nan 0.000 0.440 151 E N 0.915 121.085 120.200 -0.050 0.000 2.160 151 E HA -0.156 4.244 4.350 0.083 0.000 0.195 151 E C 1.012 177.579 176.600 -0.056 0.000 0.991 151 E CA 0.752 57.123 56.400 -0.048 0.000 0.810 151 E CB -0.056 29.616 29.700 -0.048 0.000 0.742 151 E HN 0.020 nan 8.360 nan 0.000 0.466 152 L N 0.819 122.000 121.223 -0.071 0.000 2.682 152 L HA 0.085 4.474 4.340 0.083 0.000 0.240 152 L C 0.331 177.138 176.870 -0.104 0.000 1.178 152 L CA 0.470 55.257 54.840 -0.089 0.000 0.970 152 L CB -0.693 41.299 42.059 -0.111 0.000 1.179 152 L HN -0.113 nan 8.230 nan 0.000 0.435 153 K N -0.318 120.034 120.400 -0.081 0.000 2.276 153 K HA 0.449 4.819 4.320 0.083 0.000 0.285 153 K C 0.941 177.500 176.600 -0.069 0.000 1.062 153 K CA 0.617 56.857 56.287 -0.079 0.000 0.918 153 K CB 0.295 32.759 32.500 -0.060 0.000 1.055 153 K HN 0.252 nan 8.250 nan 0.000 0.477 154 G N 3.768 112.522 108.800 -0.077 0.000 2.179 154 G HA2 -0.163 3.847 3.960 0.083 0.000 0.220 154 G HA3 -0.163 3.847 3.960 0.083 0.000 0.220 154 G C 0.535 175.396 174.900 -0.065 0.000 0.990 154 G CA -0.150 44.914 45.100 -0.059 0.000 0.646 154 G HN 0.605 nan 8.290 nan 0.000 0.517 155 K N -0.389 119.956 120.400 -0.091 0.000 2.399 155 K HA 0.379 4.749 4.320 0.083 0.000 0.196 155 K C 0.873 177.391 176.600 -0.136 0.000 1.103 155 K CA 0.105 56.336 56.287 -0.094 0.000 0.986 155 K CB 0.730 33.177 32.500 -0.088 0.000 0.952 155 K HN 0.387 nan 8.250 nan 0.000 0.541 156 I N 5.619 126.072 120.570 -0.195 0.000 2.291 156 I HA 0.158 4.377 4.170 0.083 0.000 0.292 156 I C -1.871 174.125 176.117 -0.202 0.000 1.064 156 I CA -2.655 58.464 61.300 -0.302 0.000 1.269 156 I CB 0.125 37.822 38.000 -0.504 0.000 1.418 156 I HN -0.067 nan 8.210 nan 0.000 0.485 157 P HA 0.040 nan 4.420 nan 0.000 0.271 157 P C -0.511 176.744 177.300 -0.074 0.000 1.238 157 P CA -0.279 62.806 63.100 -0.025 0.000 0.794 157 P CB 0.959 32.730 31.700 0.118 0.000 0.959 158 D N 0.320 120.691 120.400 -0.048 0.000 2.359 158 D HA 0.183 4.873 4.640 0.083 0.000 0.250 158 D C -0.195 175.897 176.300 -0.347 0.000 1.264 158 D CA 0.095 54.031 54.000 -0.106 0.000 0.911 158 D CB 0.424 41.199 40.800 -0.041 0.000 1.056 158 D HN -0.009 nan 8.370 nan 0.000 0.499 159 V N 4.768 124.484 119.914 -0.331 0.000 2.427 159 V HA 0.216 4.386 4.120 0.083 0.000 0.286 159 V C -2.024 174.002 176.094 -0.112 0.000 1.034 159 V CA -1.906 60.058 62.300 -0.560 0.000 0.893 159 V CB 1.602 33.260 31.823 -0.275 0.000 0.982 159 V HN 0.288 nan 8.190 nan 0.000 0.452 160 P HA 0.197 nan 4.420 nan 0.000 0.260 160 P C 0.866 178.247 177.300 0.135 0.000 1.185 160 P CA 1.384 64.494 63.100 0.018 0.000 0.763 160 P CB 0.357 32.075 31.700 0.030 0.000 0.776 161 G N 1.937 110.772 108.800 0.060 0.000 2.179 161 G HA2 -0.253 3.757 3.960 0.083 0.000 0.220 161 G HA3 -0.253 3.757 3.960 0.083 0.000 0.220 161 G C 0.242 174.947 174.900 -0.325 0.000 0.990 161 G CA -0.471 44.544 45.100 -0.142 0.000 0.646 161 G HN 0.444 nan 8.290 nan 0.000 0.517 162 F N 1.182 121.176 119.950 0.073 0.000 2.817 162 F HA 0.273 4.849 4.527 0.082 0.000 0.319 162 F C 1.958 177.651 175.800 -0.178 0.000 1.136 162 F CA 0.468 58.415 58.000 -0.087 0.000 1.177 162 F CB 0.541 39.485 39.000 -0.093 0.000 1.088 162 F HN 0.193 nan 8.300 nan 0.000 0.520 163 S N 0.260 116.030 115.700 0.117 0.000 2.474 163 S HA -0.168 4.352 4.470 0.083 0.000 0.235 163 S C 1.667 176.305 174.600 0.063 0.000 0.997 163 S CA 0.653 58.895 58.200 0.070 0.000 0.949 163 S CB -0.758 62.495 63.200 0.088 0.000 0.766 163 S HN 0.683 nan 8.310 nan 0.000 0.517 164 W N 1.828 123.150 121.300 0.036 0.000 3.047 164 W HA 0.371 5.080 4.660 0.082 0.000 0.250 164 W C -0.437 176.112 176.519 0.050 0.000 1.314 164 W CA -0.551 56.807 57.345 0.021 0.000 1.540 164 W CB -0.906 28.544 29.460 -0.017 0.000 1.127 164 W HN -0.036 nan 8.180 nan 0.000 0.679 165 V N 2.901 122.351 119.914 -0.772 0.000 2.715 165 V HA 0.230 4.399 4.120 0.083 0.000 0.299 165 V C 0.211 176.141 176.094 -0.273 0.000 1.054 165 V CA 0.711 62.557 62.300 -0.756 0.000 1.077 165 V CB 1.053 32.537 31.823 -0.565 0.000 0.972 165 V HN 0.006 nan 8.190 nan 0.000 0.484 166 T N 5.525 119.959 114.554 -0.200 0.000 3.187 166 T HA 0.315 4.714 4.350 0.083 0.000 0.328 166 T C -2.671 171.991 174.700 -0.065 0.000 0.951 166 T CA -0.847 61.203 62.100 -0.083 0.000 1.049 166 T CB 1.467 70.320 68.868 -0.025 0.000 1.015 166 T HN 0.464 nan 8.240 nan 0.000 0.461 167 P HA 0.015 nan 4.420 nan 0.000 0.253 167 P C 0.859 178.141 177.300 -0.030 0.000 1.159 167 P CA -0.028 63.046 63.100 -0.043 0.000 0.779 167 P CB -0.118 31.552 31.700 -0.050 0.000 0.745 168 C N 3.349 122.636 119.300 -0.022 0.000 2.906 168 C HA 0.453 4.963 4.460 0.083 0.000 0.274 168 C C 0.854 175.829 174.990 -0.024 0.000 1.257 168 C CA -0.677 58.331 59.018 -0.016 0.000 1.695 168 C CB -1.625 26.113 27.740 -0.003 0.000 1.958 168 C HN 0.547 nan 8.230 nan 0.000 0.619 169 I N -1.830 118.722 120.570 -0.030 0.000 2.722 169 I HA 0.649 4.868 4.170 0.083 0.000 0.295 169 I C -0.440 175.654 176.117 -0.038 0.000 1.161 169 I CA -0.329 60.950 61.300 -0.035 0.000 1.032 169 I CB 1.923 39.901 38.000 -0.037 0.000 1.244 169 I HN -0.117 nan 8.210 nan 0.000 0.421 170 S N 2.668 118.347 115.700 -0.035 0.000 2.661 170 S HA 0.495 5.014 4.470 0.083 0.000 0.265 170 S C 1.248 175.830 174.600 -0.031 0.000 1.225 170 S CA -0.035 58.145 58.200 -0.033 0.000 0.986 170 S CB 1.523 64.705 63.200 -0.029 0.000 1.008 170 S HN 0.869 nan 8.310 nan 0.000 0.565 171 A N 0.386 123.191 122.820 -0.024 0.000 2.167 171 A HA -0.038 4.332 4.320 0.083 0.000 0.214 171 A C 1.840 179.444 177.584 0.034 0.000 1.151 171 A CA 1.045 53.074 52.037 -0.014 0.000 0.735 171 A CB -0.484 18.505 19.000 -0.019 0.000 0.802 171 A HN 0.813 nan 8.150 nan 0.000 0.467 172 K N -0.914 119.511 120.400 0.041 0.000 2.323 172 K HA 0.038 4.407 4.320 0.083 0.000 0.197 172 K C -0.146 176.483 176.600 0.048 0.000 1.043 172 K CA 0.755 57.101 56.287 0.098 0.000 0.997 172 K CB -0.048 32.463 32.500 0.017 0.000 0.807 172 K HN 0.120 nan 8.250 nan 0.000 0.497 173 D N 1.485 121.884 120.400 -0.001 0.000 2.338 173 D HA 0.077 4.766 4.640 0.083 0.000 0.239 173 D C 0.171 176.490 176.300 0.032 0.000 1.095 173 D CA 0.475 54.465 54.000 -0.017 0.000 0.888 173 D CB 0.104 40.886 40.800 -0.031 0.000 0.899 173 D HN 0.351 nan 8.370 nan 0.000 0.525 174 I N -0.219 120.395 120.570 0.073 0.000 2.722 174 I HA 0.282 4.502 4.170 0.083 0.000 0.295 174 I C -1.698 174.454 176.117 0.058 0.000 1.161 174 I CA -0.847 60.471 61.300 0.030 0.000 1.032 174 I CB 2.400 40.328 38.000 -0.121 0.000 1.244 174 I HN -0.411 nan 8.210 nan 0.000 0.421 175 V N 6.892 126.840 119.914 0.057 0.000 2.588 175 V HA 0.437 4.607 4.120 0.083 0.000 0.304 175 V C -1.193 174.969 176.094 0.113 0.000 1.042 175 V CA -0.497 61.874 62.300 0.118 0.000 0.877 175 V CB 1.830 33.817 31.823 0.274 0.000 0.996 175 V HN 0.527 nan 8.190 nan 0.000 0.425 176 Y N 4.513 124.951 120.300 0.231 0.000 2.334 176 Y HA 0.692 5.291 4.550 0.081 0.000 0.328 176 Y C 0.227 176.307 175.900 0.300 0.000 1.130 176 Y CA -0.769 57.476 58.100 0.243 0.000 1.163 176 Y CB 1.540 40.086 38.460 0.144 0.000 1.207 176 Y HN 0.405 nan 8.280 nan 0.000 0.471 177 I N 1.522 122.349 120.570 0.428 0.000 2.534 177 I HA 0.455 4.674 4.170 0.083 0.000 0.288 177 I C 0.409 176.640 176.117 0.190 0.000 1.077 177 I CA -0.444 61.037 61.300 0.301 0.000 1.051 177 I CB 2.107 40.218 38.000 0.185 0.000 1.234 177 I HN 0.796 nan 8.210 nan 0.000 0.425 178 G N 5.081 113.979 108.800 0.163 0.000 2.184 178 G HA2 -0.177 3.832 3.960 0.083 0.000 0.206 178 G HA3 -0.177 3.832 3.960 0.083 0.000 0.206 178 G C 0.136 175.065 174.900 0.049 0.000 0.995 178 G CA -0.704 44.448 45.100 0.085 0.000 0.651 178 G HN 0.461 nan 8.290 nan 0.000 0.511 179 L N 0.557 121.817 121.223 0.061 0.000 2.559 179 L HA 0.311 4.701 4.340 0.083 0.000 0.282 179 L C 1.715 178.565 176.870 -0.034 0.000 1.232 179 L CA 1.398 56.220 54.840 -0.029 0.000 0.885 179 L CB 0.286 42.308 42.059 -0.061 0.000 1.131 179 L HN 0.595 nan 8.230 nan 0.000 0.498 180 R N 0.035 120.477 120.500 -0.097 0.000 2.371 180 R HA 0.187 4.577 4.340 0.083 0.000 0.261 180 R C -0.680 175.568 176.300 -0.087 0.000 0.768 180 R CA -0.416 55.641 56.100 -0.072 0.000 0.992 180 R CB 0.295 30.564 30.300 -0.051 0.000 1.687 180 R HN 0.490 nan 8.270 nan 0.000 0.463 181 D N 1.349 121.678 120.400 -0.119 0.000 2.668 181 D HA 0.211 4.901 4.640 0.083 0.000 0.247 181 D C -1.416 174.896 176.300 0.020 0.000 1.268 181 D CA -0.216 53.766 54.000 -0.029 0.000 0.842 181 D CB 1.773 42.593 40.800 0.033 0.000 1.399 181 D HN 0.023 nan 8.370 nan 0.000 0.530 182 V N 2.557 122.451 119.914 -0.033 0.000 2.417 182 V HA 0.354 4.524 4.120 0.083 0.000 0.291 182 V C 0.349 176.424 176.094 -0.032 0.000 1.024 182 V CA -0.873 61.398 62.300 -0.048 0.000 0.861 182 V CB 1.843 33.605 31.823 -0.102 0.000 0.985 182 V HN 0.292 nan 8.190 nan 0.000 0.436 183 D N 5.620 126.011 120.400 -0.015 0.000 2.361 183 D HA 0.185 4.875 4.640 0.083 0.000 0.239 183 D C -1.455 174.848 176.300 0.005 0.000 1.200 183 D CA -1.490 52.506 54.000 -0.008 0.000 0.915 183 D CB 1.099 41.897 40.800 -0.004 0.000 1.170 183 D HN 0.239 nan 8.370 nan 0.000 0.444 184 P HA -0.101 nan 4.420 nan 0.000 0.214 184 P C 1.378 178.723 177.300 0.075 0.000 1.163 184 P CA 1.593 64.710 63.100 0.029 0.000 0.883 184 P CB 0.122 31.823 31.700 0.001 0.000 0.788 185 G N -0.155 108.667 108.800 0.037 0.000 2.418 185 G HA2 -0.257 3.753 3.960 0.083 0.000 0.217 185 G HA3 -0.257 3.753 3.960 0.083 0.000 0.217 185 G C 1.448 176.397 174.900 0.082 0.000 1.158 185 G CA 0.687 45.817 45.100 0.050 0.000 0.771 185 G HN 0.293 nan 8.290 nan 0.000 0.545 186 E N -0.568 119.649 120.200 0.029 0.000 2.077 186 E HA -0.159 4.241 4.350 0.083 0.000 0.193 186 E C 2.156 178.736 176.600 -0.033 0.000 0.989 186 E CA 0.722 57.107 56.400 -0.025 0.000 0.800 186 E CB -0.308 29.350 29.700 -0.071 0.000 0.746 186 E HN 0.559 nan 8.360 nan 0.000 0.452 187 H N -0.492 118.526 119.070 -0.087 0.000 2.457 187 H HA -0.155 4.450 4.556 0.082 0.000 0.294 187 H C 1.913 177.205 175.328 -0.060 0.000 1.064 187 H CA 1.278 57.256 56.048 -0.117 0.000 1.330 187 H CB 0.104 29.816 29.762 -0.084 0.000 1.395 187 H HN 0.233 nan 8.280 nan 0.000 0.541 188 Y N 1.099 121.366 120.300 -0.055 0.000 2.163 188 Y HA -0.141 4.458 4.550 0.082 0.000 0.288 188 Y C 2.475 178.305 175.900 -0.116 0.000 1.136 188 Y CA 1.454 59.507 58.100 -0.078 0.000 1.147 188 Y CB -0.458 37.982 38.460 -0.034 0.000 0.987 188 Y HN 0.085 nan 8.280 nan 0.000 0.509 189 I N -0.386 120.135 120.570 -0.083 0.000 2.226 189 I HA -0.336 3.884 4.170 0.083 0.000 0.245 189 I C 2.459 178.440 176.117 -0.227 0.000 1.100 189 I CA 1.176 62.385 61.300 -0.151 0.000 1.374 189 I CB -0.554 37.411 38.000 -0.059 0.000 1.057 189 I HN 0.290 nan 8.210 nan 0.000 0.413 190 L N 0.617 121.691 121.223 -0.247 0.000 1.951 190 L HA -0.287 4.103 4.340 0.083 0.000 0.222 190 L C 2.819 179.538 176.870 -0.251 0.000 1.078 190 L CA 1.688 56.361 54.840 -0.278 0.000 0.778 190 L CB -0.553 41.211 42.059 -0.491 0.000 0.893 190 L HN 0.223 nan 8.230 nan 0.000 0.436 191 K N -0.667 119.519 120.400 -0.356 0.000 2.057 191 K HA -0.126 4.244 4.320 0.083 0.000 0.207 191 K C 1.997 178.434 176.600 -0.271 0.000 1.049 191 K CA 1.819 57.939 56.287 -0.278 0.000 0.931 191 K CB -0.794 31.515 32.500 -0.318 0.000 0.714 191 K HN 0.382 nan 8.250 nan 0.000 0.440 192 T N 2.081 116.386 114.554 -0.414 0.000 2.777 192 T HA -0.026 4.374 4.350 0.083 0.000 0.266 192 T C 1.755 176.315 174.700 -0.234 0.000 1.040 192 T CA 0.901 62.753 62.100 -0.413 0.000 1.141 192 T CB -0.026 68.398 68.868 -0.740 0.000 0.868 192 T HN 0.121 nan 8.240 nan 0.000 0.444 193 L N 0.459 121.566 121.223 -0.194 0.000 2.591 193 L HA 0.283 4.673 4.340 0.083 0.000 0.228 193 L C 1.687 178.513 176.870 -0.073 0.000 1.133 193 L CA 0.142 54.915 54.840 -0.112 0.000 0.880 193 L CB -0.755 41.248 42.059 -0.093 0.000 1.033 193 L HN 0.447 nan 8.230 nan 0.000 0.450 194 G N 1.882 110.633 108.800 -0.082 0.000 2.295 194 G HA2 -0.291 3.718 3.960 0.083 0.000 0.287 194 G HA3 -0.291 3.718 3.960 0.083 0.000 0.287 194 G C 0.162 175.059 174.900 -0.005 0.000 1.055 194 G CA -0.055 45.019 45.100 -0.044 0.000 0.922 194 G HN 0.364 nan 8.290 nan 0.000 0.503 195 I N -0.140 120.439 120.570 0.014 0.000 2.471 195 I HA 0.196 4.416 4.170 0.083 0.000 0.286 195 I C 0.842 177.023 176.117 0.107 0.000 1.079 195 I CA -0.542 60.796 61.300 0.063 0.000 1.398 195 I CB 0.925 38.974 38.000 0.081 0.000 1.403 195 I HN 0.036 nan 8.210 nan 0.000 0.530 196 K N 7.963 128.329 120.400 -0.056 0.000 2.339 196 K HA 0.264 4.633 4.320 0.083 0.000 0.286 196 K C -1.172 175.346 176.600 -0.136 0.000 1.050 196 K CA 0.165 56.249 56.287 -0.338 0.000 0.956 196 K CB 0.259 32.216 32.500 -0.905 0.000 0.990 196 K HN 0.455 nan 8.250 nan 0.000 0.475 197 Y N 1.070 121.108 120.300 -0.436 0.000 2.597 197 Y HA 0.654 5.252 4.550 0.080 0.000 0.340 197 Y C -1.472 174.068 175.900 -0.600 0.000 1.097 197 Y CA -1.566 56.372 58.100 -0.270 0.000 1.037 197 Y CB 1.116 39.570 38.460 -0.010 0.000 1.305 197 Y HN 0.271 nan 8.280 nan 0.000 0.463 198 F N 2.008 122.052 119.950 0.156 0.000 2.646 198 F HA 0.529 5.105 4.527 0.082 0.000 0.364 198 F C 0.316 176.210 175.800 0.157 0.000 1.137 198 F CA -0.709 57.330 58.000 0.066 0.000 1.085 198 F CB 1.688 40.706 39.000 0.031 0.000 1.331 198 F HN 0.746 nan 8.300 nan 0.000 0.472 199 S N 2.346 118.224 115.700 0.296 0.000 2.632 199 S HA 0.271 4.790 4.470 0.083 0.000 0.267 199 S C 1.333 176.027 174.600 0.157 0.000 1.193 199 S CA -0.723 57.607 58.200 0.215 0.000 1.003 199 S CB 0.686 64.004 63.200 0.196 0.000 1.073 199 S HN 0.496 nan 8.310 nan 0.000 0.553 200 M N 0.694 120.355 119.600 0.101 0.000 2.460 200 M HA -0.023 4.506 4.480 0.083 0.000 0.263 200 M C 2.001 178.346 176.300 0.075 0.000 1.071 200 M CA 1.108 56.456 55.300 0.080 0.000 1.096 200 M CB -2.153 30.479 32.600 0.053 0.000 1.408 200 M HN 0.795 nan 8.290 nan 0.000 0.463 201 T N 0.132 114.733 114.554 0.079 0.000 2.770 201 T HA -0.091 4.308 4.350 0.083 0.000 0.263 201 T C 1.684 176.426 174.700 0.070 0.000 1.039 201 T CA 1.229 63.368 62.100 0.064 0.000 1.142 201 T CB -0.018 68.887 68.868 0.062 0.000 0.868 201 T HN 0.279 nan 8.240 nan 0.000 0.435 202 E N 0.818 121.076 120.200 0.097 0.000 2.150 202 E HA -0.017 4.383 4.350 0.083 0.000 0.193 202 E C 2.264 178.941 176.600 0.128 0.000 0.985 202 E CA 0.370 56.843 56.400 0.121 0.000 0.814 202 E CB -0.519 29.288 29.700 0.180 0.000 0.752 202 E HN 0.255 nan 8.360 nan 0.000 0.466 203 V N 1.430 121.415 119.914 0.119 0.000 2.358 203 V HA -0.217 3.953 4.120 0.083 0.000 0.246 203 V C 1.468 177.587 176.094 0.041 0.000 1.047 203 V CA 1.813 64.156 62.300 0.071 0.000 1.035 203 V CB -0.411 31.454 31.823 0.071 0.000 0.658 203 V HN 0.201 nan 8.190 nan 0.000 0.452 204 D N -0.130 120.298 120.400 0.046 0.000 2.117 204 D HA -0.154 4.535 4.640 0.083 0.000 0.198 204 D C 2.301 178.616 176.300 0.023 0.000 0.982 204 D CA 1.298 55.317 54.000 0.031 0.000 0.828 204 D CB -0.223 40.597 40.800 0.033 0.000 0.967 204 D HN 0.331 nan 8.370 nan 0.000 0.464 205 R N 0.351 120.869 120.500 0.031 0.000 2.062 205 R HA -0.004 4.386 4.340 0.083 0.000 0.229 205 R C 2.217 178.529 176.300 0.019 0.000 1.128 205 R CA 0.773 56.887 56.100 0.024 0.000 0.960 205 R CB -0.115 30.202 30.300 0.029 0.000 0.855 205 R HN 0.179 nan 8.270 nan 0.000 0.432 206 L N -0.518 120.721 121.223 0.027 0.000 2.354 206 L HA 0.287 4.677 4.340 0.083 0.000 0.212 206 L C 0.769 177.629 176.870 -0.017 0.000 1.091 206 L CA 0.365 55.214 54.840 0.014 0.000 0.828 206 L CB 0.061 42.143 42.059 0.038 0.000 0.973 206 L HN 0.487 nan 8.230 nan 0.000 0.461 207 G N 0.446 109.231 108.800 -0.025 0.000 2.788 207 G HA2 -0.214 3.795 3.960 0.083 0.000 0.686 207 G HA3 -0.214 3.795 3.960 0.083 0.000 0.686 207 G C -0.039 174.806 174.900 -0.092 0.000 1.147 207 G CA -0.290 44.773 45.100 -0.061 0.000 0.755 207 G HN -0.003 nan 8.290 nan 0.000 0.634 208 I N 2.180 122.674 120.570 -0.126 0.000 2.567 208 I HA 0.091 4.310 4.170 0.083 0.000 0.257 208 I C 2.396 178.413 176.117 -0.166 0.000 1.184 208 I CA 2.886 64.108 61.300 -0.130 0.000 1.451 208 I CB -0.491 37.429 38.000 -0.133 0.000 1.089 208 I HN 0.888 nan 8.210 nan 0.000 0.441 209 G N -0.014 108.626 108.800 -0.267 0.000 2.464 209 G HA2 -0.309 3.701 3.960 0.083 0.000 0.214 209 G HA3 -0.309 3.701 3.960 0.083 0.000 0.214 209 G C 1.719 176.600 174.900 -0.031 0.000 1.218 209 G CA 0.884 45.871 45.100 -0.188 0.000 0.794 209 G HN 0.291 nan 8.290 nan 0.000 0.542 210 K N 0.275 120.637 120.400 -0.064 0.000 2.057 210 K HA -0.007 4.363 4.320 0.083 0.000 0.207 210 K C 2.561 179.086 176.600 -0.125 0.000 1.049 210 K CA 1.049 57.304 56.287 -0.053 0.000 0.931 210 K CB -0.784 31.695 32.500 -0.034 0.000 0.714 210 K HN 0.154 nan 8.250 nan 0.000 0.440 211 V N 0.691 120.485 119.914 -0.199 0.000 2.282 211 V HA -0.322 3.847 4.120 0.083 0.000 0.249 211 V C 2.351 178.136 176.094 -0.515 0.000 1.057 211 V CA 1.985 63.985 62.300 -0.500 0.000 1.032 211 V CB -0.448 31.151 31.823 -0.374 0.000 0.645 211 V HN 0.381 nan 8.190 nan 0.000 0.447 212 M N -0.920 118.566 119.600 -0.190 0.000 2.319 212 M HA -0.097 4.432 4.480 0.083 0.000 0.265 212 M C 2.087 178.349 176.300 -0.064 0.000 1.068 212 M CA 1.318 56.564 55.300 -0.090 0.000 1.118 212 M CB -1.119 31.529 32.600 0.079 0.000 1.395 212 M HN 0.535 nan 8.290 nan 0.000 0.435 213 E N 0.682 120.856 120.200 -0.044 0.000 2.031 213 E HA -0.195 4.205 4.350 0.083 0.000 0.193 213 E C 1.744 178.339 176.600 -0.009 0.000 0.994 213 E CA 1.391 57.785 56.400 -0.010 0.000 0.800 213 E CB 0.141 29.843 29.700 0.004 0.000 0.752 213 E HN 0.543 nan 8.360 nan 0.000 0.447 214 E N -0.286 119.892 120.200 -0.037 0.000 2.077 214 E HA -0.151 4.249 4.350 0.083 0.000 0.193 214 E C 2.198 178.873 176.600 0.125 0.000 0.989 214 E CA 1.585 58.023 56.400 0.062 0.000 0.800 214 E CB -0.116 29.669 29.700 0.141 0.000 0.746 214 E HN 0.261 nan 8.360 nan 0.000 0.452 215 T N 1.943 116.480 114.554 -0.030 0.000 2.635 215 T HA -0.161 4.238 4.350 0.083 0.000 0.267 215 T C 1.968 176.762 174.700 0.156 0.000 1.040 215 T CA 1.093 63.265 62.100 0.120 0.000 1.156 215 T CB -0.279 68.573 68.868 -0.027 0.000 0.863 215 T HN 0.098 nan 8.240 nan 0.000 0.430 216 L N 0.786 122.048 121.223 0.065 0.000 2.201 216 L HA -0.034 4.356 4.340 0.083 0.000 0.212 216 L C 2.821 179.730 176.870 0.066 0.000 1.105 216 L CA 0.817 55.689 54.840 0.054 0.000 0.775 216 L CB -0.553 41.511 42.059 0.008 0.000 0.913 216 L HN 0.280 nan 8.230 nan 0.000 0.440 217 S N -0.520 115.232 115.700 0.087 0.000 2.371 217 S HA -0.222 4.298 4.470 0.083 0.000 0.224 217 S C 2.051 176.727 174.600 0.127 0.000 1.029 217 S CA 0.805 59.056 58.200 0.086 0.000 0.978 217 S CB -0.270 62.982 63.200 0.087 0.000 0.833 217 S HN 0.515 nan 8.310 nan 0.000 0.466 218 Y N 1.370 121.703 120.300 0.055 0.000 2.352 218 Y HA 0.172 4.772 4.550 0.084 0.000 0.292 218 Y C 1.689 177.612 175.900 0.038 0.000 1.136 218 Y CA 1.307 59.441 58.100 0.056 0.000 1.227 218 Y CB -0.056 38.461 38.460 0.095 0.000 0.991 218 Y HN 0.255 nan 8.280 nan 0.000 0.545 219 L N -0.822 120.423 121.223 0.036 0.000 2.354 219 L HA 0.033 4.423 4.340 0.083 0.000 0.212 219 L C 1.271 178.099 176.870 -0.069 0.000 1.091 219 L CA 0.453 55.254 54.840 -0.065 0.000 0.828 219 L CB 0.050 42.135 42.059 0.044 0.000 0.973 219 L HN 0.204 nan 8.230 nan 0.000 0.461 220 L N -1.461 119.744 121.223 -0.029 0.000 2.766 220 L HA 0.263 4.653 4.340 0.083 0.000 0.242 220 L C 2.171 179.023 176.870 -0.031 0.000 1.136 220 L CA 0.008 54.830 54.840 -0.031 0.000 0.933 220 L CB -0.080 41.969 42.059 -0.018 0.000 1.241 220 L HN 0.100 nan 8.230 nan 0.000 0.522 221 G N 1.037 109.817 108.800 -0.033 0.000 2.639 221 G HA2 -0.239 3.771 3.960 0.083 0.000 0.216 221 G HA3 -0.239 3.771 3.960 0.083 0.000 0.216 221 G C 1.624 176.505 174.900 -0.032 0.000 1.267 221 G CA 0.510 45.596 45.100 -0.023 0.000 0.801 221 G HN 0.139 nan 8.290 nan 0.000 0.592 222 R N 1.191 121.661 120.500 -0.050 0.000 2.132 222 R HA -0.062 4.327 4.340 0.083 0.000 0.233 222 R C 1.302 177.581 176.300 -0.035 0.000 1.125 222 R CA 1.933 58.007 56.100 -0.044 0.000 0.914 222 R CB -0.898 29.366 30.300 -0.059 0.000 0.845 222 R HN 0.647 nan 8.270 nan 0.000 0.431 223 K N -0.182 120.194 120.400 -0.040 0.000 2.469 223 K HA 0.480 4.850 4.320 0.083 0.000 0.268 223 K C -1.077 175.503 176.600 -0.033 0.000 1.027 223 K CA -0.930 55.339 56.287 -0.031 0.000 0.893 223 K CB 1.529 34.013 32.500 -0.027 0.000 1.460 223 K HN -0.363 nan 8.250 nan 0.000 0.449 224 K N 0.765 121.148 120.400 -0.028 0.000 2.144 224 K HA 0.413 4.783 4.320 0.083 0.000 0.270 224 K C -0.757 175.826 176.600 -0.030 0.000 1.005 224 K CA -0.425 55.844 56.287 -0.029 0.000 0.932 224 K CB 1.123 33.607 32.500 -0.028 0.000 1.021 224 K HN 0.757 nan 8.250 nan 0.000 0.462 225 R N 0.714 121.193 120.500 -0.034 0.000 2.716 225 R HA 0.541 4.931 4.340 0.083 0.000 0.271 225 R C -2.875 173.397 176.300 -0.048 0.000 1.028 225 R CA -2.085 53.993 56.100 -0.037 0.000 0.883 225 R CB 0.624 30.902 30.300 -0.036 0.000 1.250 225 R HN 0.255 nan 8.270 nan 0.000 0.465 226 P HA 0.134 nan 4.420 nan 0.000 0.268 226 P C -0.702 176.580 177.300 -0.031 0.000 1.205 226 P CA 0.031 63.077 63.100 -0.089 0.000 0.771 226 P CB 0.503 32.071 31.700 -0.220 0.000 0.858 227 I N 2.314 122.901 120.570 0.029 0.000 2.474 227 I HA 0.306 4.525 4.170 0.083 0.000 0.294 227 I C 0.053 176.276 176.117 0.177 0.000 1.005 227 I CA -0.694 60.648 61.300 0.070 0.000 1.113 227 I CB 1.554 39.577 38.000 0.039 0.000 1.289 227 I HN 0.430 nan 8.210 nan 0.000 0.436 228 H N 6.110 125.237 119.070 0.095 0.000 2.587 228 H HA 0.482 5.087 4.556 0.083 0.000 0.325 228 H C -1.463 173.940 175.328 0.126 0.000 1.012 228 H CA -0.679 55.472 56.048 0.173 0.000 1.213 228 H CB 1.411 31.270 29.762 0.160 0.000 1.431 228 H HN 0.394 nan 8.280 nan 0.000 0.492 229 L N 4.705 125.769 121.223 -0.265 0.000 2.265 229 L HA 0.403 4.792 4.340 0.083 0.000 0.289 229 L C -0.611 176.118 176.870 -0.236 0.000 1.033 229 L CA 0.031 54.794 54.840 -0.129 0.000 0.814 229 L CB 1.258 43.282 42.059 -0.057 0.000 1.203 229 L HN 0.592 nan 8.230 nan 0.000 0.423 230 S N 5.511 121.158 115.700 -0.089 0.000 2.488 230 S HA 0.420 4.940 4.470 0.083 0.000 0.310 230 S C -0.851 173.609 174.600 -0.233 0.000 1.093 230 S CA -0.418 57.679 58.200 -0.173 0.000 1.129 230 S CB -0.320 62.633 63.200 -0.413 0.000 0.989 230 S HN 0.436 nan 8.310 nan 0.000 0.479 231 F N 4.401 124.220 119.950 -0.219 0.000 2.371 231 F HA 0.397 4.968 4.527 0.075 0.000 0.363 231 F C 0.097 175.745 175.800 -0.253 0.000 1.122 231 F CA -1.213 56.676 58.000 -0.186 0.000 1.129 231 F CB 0.849 39.769 39.000 -0.133 0.000 1.173 231 F HN 0.415 nan 8.300 nan 0.000 0.489 232 D N 4.540 124.830 120.400 -0.184 0.000 2.274 232 D HA 0.145 4.834 4.640 0.083 0.000 0.239 232 D C 1.140 177.520 176.300 0.133 0.000 1.104 232 D CA -0.324 53.570 54.000 -0.176 0.000 0.840 232 D CB 1.642 42.330 40.800 -0.186 0.000 1.100 232 D HN 0.388 nan 8.370 nan 0.000 0.477 233 V N 1.751 121.788 119.914 0.206 0.000 2.720 233 V HA -0.159 4.011 4.120 0.083 0.000 0.256 233 V C 1.299 177.524 176.094 0.218 0.000 1.082 233 V CA 1.787 64.251 62.300 0.274 0.000 1.101 233 V CB -0.772 31.148 31.823 0.162 0.000 0.693 233 V HN 0.601 nan 8.190 nan 0.000 0.479 234 D N 1.082 121.578 120.400 0.160 0.000 2.352 234 D HA 0.090 4.779 4.640 0.083 0.000 0.232 234 D C 1.836 178.206 176.300 0.116 0.000 1.055 234 D CA 0.878 54.973 54.000 0.158 0.000 0.891 234 D CB -0.194 40.728 40.800 0.203 0.000 0.897 234 D HN 0.451 nan 8.370 nan 0.000 0.529 235 G N 0.205 109.061 108.800 0.094 0.000 2.408 235 G HA2 0.053 4.062 3.960 0.083 0.000 0.215 235 G HA3 0.053 4.062 3.960 0.083 0.000 0.215 235 G C 0.873 175.827 174.900 0.090 0.000 1.156 235 G CA -0.065 45.041 45.100 0.010 0.000 0.793 235 G HN 0.288 nan 8.290 nan 0.000 0.535 236 L N 0.681 122.024 121.223 0.198 0.000 2.439 236 L HA 0.262 4.652 4.340 0.083 0.000 0.261 236 L C 0.153 177.185 176.870 0.270 0.000 1.153 236 L CA -0.888 54.110 54.840 0.263 0.000 0.808 236 L CB 0.777 43.031 42.059 0.324 0.000 1.126 236 L HN 0.051 nan 8.230 nan 0.000 0.460 237 D N 2.310 122.924 120.400 0.357 0.000 2.472 237 D HA -0.012 4.677 4.640 0.083 0.000 0.237 237 D C -1.435 174.959 176.300 0.157 0.000 1.141 237 D CA -0.861 53.275 54.000 0.227 0.000 0.875 237 D CB 0.908 41.830 40.800 0.202 0.000 1.192 237 D HN 0.246 nan 8.370 nan 0.000 0.450 238 P HA -0.153 nan 4.420 nan 0.000 0.225 238 P C 0.809 178.082 177.300 -0.044 0.000 1.148 238 P CA 0.792 63.916 63.100 0.040 0.000 0.779 238 P CB -0.073 31.647 31.700 0.032 0.000 0.780 239 S N -2.059 113.511 115.700 -0.216 0.000 2.547 239 S HA -0.035 4.485 4.470 0.083 0.000 0.235 239 S C 1.381 175.720 174.600 -0.434 0.000 0.980 239 S CA 0.521 58.491 58.200 -0.384 0.000 0.941 239 S CB -1.088 61.758 63.200 -0.590 0.000 0.763 239 S HN 0.003 nan 8.310 nan 0.000 0.532 240 F N 2.164 122.163 119.950 0.080 0.000 2.592 240 F HA 0.270 4.808 4.527 0.019 0.000 0.280 240 F C 1.263 177.131 175.800 0.114 0.000 1.083 240 F CA 0.353 58.422 58.000 0.115 0.000 1.365 240 F CB -0.215 38.904 39.000 0.198 0.000 1.100 240 F HN 0.268 nan 8.300 nan 0.000 0.633 241 T N -1.374 113.340 114.554 0.266 0.000 3.410 241 T HA 0.281 4.681 4.350 0.083 0.000 0.328 241 T C -2.096 172.679 174.700 0.125 0.000 1.567 241 T CA -1.660 60.552 62.100 0.186 0.000 1.626 241 T CB 1.061 70.048 68.868 0.198 0.000 0.939 241 T HN -0.129 nan 8.240 nan 0.000 0.656 242 P HA 0.051 nan 4.420 nan 0.000 0.217 242 P C 0.793 178.129 177.300 0.061 0.000 1.151 242 P CA 0.505 63.640 63.100 0.058 0.000 0.828 242 P CB -0.055 31.664 31.700 0.032 0.000 0.788 243 A N 0.239 123.097 122.820 0.063 0.000 2.981 243 A HA 0.380 4.749 4.320 0.083 0.000 0.280 243 A C 0.269 177.894 177.584 0.069 0.000 1.743 243 A CA 0.344 52.416 52.037 0.058 0.000 1.430 243 A CB -1.276 17.755 19.000 0.050 0.000 1.085 243 A HN 0.216 nan 8.150 nan 0.000 0.597 244 T N -0.337 114.263 114.554 0.076 0.000 2.932 244 T HA 0.493 4.892 4.350 0.083 0.000 0.318 244 T C 1.249 176.006 174.700 0.094 0.000 1.265 244 T CA 0.278 62.433 62.100 0.091 0.000 1.036 244 T CB 1.197 70.131 68.868 0.111 0.000 1.209 244 T HN 0.599 nan 8.240 nan 0.000 0.484 245 G N 1.319 110.182 108.800 0.106 0.000 2.432 245 G HA2 0.047 4.057 3.960 0.083 0.000 0.219 245 G HA3 0.047 4.057 3.960 0.083 0.000 0.219 245 G C 0.779 175.750 174.900 0.117 0.000 1.135 245 G CA 1.291 46.455 45.100 0.107 0.000 0.767 245 G HN 1.083 nan 8.290 nan 0.000 0.550 246 T N -0.210 114.429 114.554 0.141 0.000 3.427 246 T HA 0.533 4.933 4.350 0.083 0.000 0.306 246 T C -2.807 172.017 174.700 0.206 0.000 1.733 246 T CA -1.770 60.415 62.100 0.142 0.000 1.599 246 T CB 2.118 71.014 68.868 0.046 0.000 0.964 246 T HN 0.050 nan 8.240 nan 0.000 0.701 247 P HA 0.455 nan 4.420 nan 0.000 0.275 247 P C -0.765 176.606 177.300 0.119 0.000 1.228 247 P CA -0.409 62.769 63.100 0.129 0.000 0.786 247 P CB 1.569 33.322 31.700 0.088 0.000 0.927 248 V N 3.017 122.984 119.914 0.088 0.000 2.612 248 V HA 0.177 4.346 4.120 0.083 0.000 0.301 248 V C 0.622 176.736 176.094 0.032 0.000 1.059 248 V CA -1.022 61.309 62.300 0.052 0.000 0.886 248 V CB 1.801 33.627 31.823 0.006 0.000 1.007 248 V HN 0.536 nan 8.190 nan 0.000 0.426 249 V N 1.633 121.562 119.914 0.025 0.000 2.924 249 V HA 0.821 4.990 4.120 0.083 0.000 0.305 249 V C 1.088 177.194 176.094 0.020 0.000 1.073 249 V CA 0.729 63.041 62.300 0.018 0.000 1.098 249 V CB 0.771 32.600 31.823 0.010 0.000 1.000 249 V HN 2.111 nan 8.190 nan 0.000 0.484 250 G N 1.753 110.569 108.800 0.027 0.000 2.203 250 G HA2 0.058 4.068 3.960 0.083 0.000 0.231 250 G HA3 0.058 4.068 3.960 0.083 0.000 0.231 250 G C 0.319 175.251 174.900 0.053 0.000 1.058 250 G CA 0.032 45.154 45.100 0.036 0.000 0.781 250 G HN 1.775 nan 8.290 nan 0.000 0.496 251 G N -1.201 107.647 108.800 0.079 0.000 2.568 251 G HA2 0.705 4.715 3.960 0.083 0.000 0.293 251 G HA3 0.705 4.715 3.960 0.083 0.000 0.293 251 G C 0.444 175.434 174.900 0.151 0.000 1.347 251 G CA -1.175 43.988 45.100 0.105 0.000 1.039 251 G HN 0.659 nan 8.290 nan 0.000 0.523 252 L N 0.869 122.182 121.223 0.149 0.000 2.456 252 L HA 0.225 4.615 4.340 0.083 0.000 0.272 252 L C 1.582 178.574 176.870 0.202 0.000 1.189 252 L CA -0.484 54.441 54.840 0.142 0.000 0.846 252 L CB 0.726 42.851 42.059 0.109 0.000 1.111 252 L HN 0.734 nan 8.230 nan 0.000 0.475 253 T N -1.030 113.606 114.554 0.137 0.000 2.754 253 T HA 0.006 4.405 4.350 0.083 0.000 0.286 253 T C 0.911 175.409 174.700 -0.337 0.000 0.997 253 T CA -0.142 61.988 62.100 0.049 0.000 0.982 253 T CB 0.541 69.451 68.868 0.071 0.000 1.027 253 T HN 0.492 nan 8.240 nan 0.000 0.529 254 Y N 1.165 120.780 120.300 -1.143 0.000 2.145 254 Y HA -0.049 4.540 4.550 0.064 0.000 0.286 254 Y C 2.880 178.573 175.900 -0.346 0.000 1.145 254 Y CA 1.552 59.136 58.100 -0.860 0.000 1.148 254 Y CB -0.265 37.613 38.460 -0.970 0.000 0.981 254 Y HN 0.613 nan 8.280 nan 0.000 0.507 255 R N 0.204 120.636 120.500 -0.114 0.000 2.094 255 R HA -0.208 4.181 4.340 0.083 0.000 0.239 255 R C 2.199 178.476 176.300 -0.040 0.000 1.137 255 R CA 2.128 58.202 56.100 -0.043 0.000 0.943 255 R CB -0.421 29.884 30.300 0.008 0.000 0.850 255 R HN 0.482 nan 8.270 nan 0.000 0.433 256 E N -0.451 119.730 120.200 -0.031 0.000 2.077 256 E HA -0.147 4.253 4.350 0.083 0.000 0.193 256 E C 2.149 178.776 176.600 0.046 0.000 0.989 256 E CA 1.093 57.510 56.400 0.028 0.000 0.800 256 E CB -0.243 29.472 29.700 0.026 0.000 0.746 256 E HN 0.526 nan 8.360 nan 0.000 0.452 257 G N 1.404 110.185 108.800 -0.031 0.000 2.440 257 G HA2 -0.258 3.752 3.960 0.083 0.000 0.218 257 G HA3 -0.258 3.752 3.960 0.083 0.000 0.218 257 G C 1.571 176.422 174.900 -0.082 0.000 1.154 257 G CA 0.621 45.721 45.100 0.002 0.000 0.767 257 G HN 0.098 nan 8.290 nan 0.000 0.552 258 L N -1.280 119.825 121.223 -0.197 0.000 2.093 258 L HA -0.010 4.379 4.340 0.083 0.000 0.208 258 L C 2.572 179.403 176.870 -0.064 0.000 1.085 258 L CA 0.938 55.665 54.840 -0.188 0.000 0.755 258 L CB -0.438 41.487 42.059 -0.225 0.000 0.904 258 L HN 0.272 nan 8.230 nan 0.000 0.435 259 Y N 0.922 121.167 120.300 -0.092 0.000 2.181 259 Y HA -0.242 4.364 4.550 0.093 0.000 0.288 259 Y C 2.409 178.286 175.900 -0.037 0.000 1.146 259 Y CA 1.401 59.468 58.100 -0.055 0.000 1.164 259 Y CB -0.113 38.320 38.460 -0.045 0.000 0.982 259 Y HN -0.010 nan 8.280 nan 0.000 0.515 260 I N -0.305 120.298 120.570 0.055 0.000 2.091 260 I HA -0.421 3.798 4.170 0.083 0.000 0.239 260 I C 2.490 178.562 176.117 -0.074 0.000 1.061 260 I CA 2.307 63.614 61.300 0.012 0.000 1.317 260 I CB -0.896 37.168 38.000 0.107 0.000 1.031 260 I HN 0.371 nan 8.210 nan 0.000 0.401 261 T N -1.769 112.748 114.554 -0.061 0.000 2.821 261 T HA -0.146 4.254 4.350 0.083 0.000 0.267 261 T C 1.603 176.230 174.700 -0.120 0.000 1.046 261 T CA 1.204 63.243 62.100 -0.101 0.000 1.139 261 T CB -0.527 68.248 68.868 -0.155 0.000 0.871 261 T HN 0.422 nan 8.240 nan 0.000 0.454 262 E N 0.967 121.071 120.200 -0.160 0.000 2.110 262 E HA -0.126 4.274 4.350 0.083 0.000 0.193 262 E C 2.483 179.010 176.600 -0.122 0.000 0.988 262 E CA 1.039 57.362 56.400 -0.128 0.000 0.804 262 E CB -0.062 29.535 29.700 -0.170 0.000 0.745 262 E HN 0.505 nan 8.360 nan 0.000 0.458 263 E N 0.658 120.694 120.200 -0.274 0.000 2.107 263 E HA -0.108 4.291 4.350 0.083 0.000 0.191 263 E C 2.184 178.701 176.600 -0.140 0.000 0.982 263 E CA 0.595 56.837 56.400 -0.264 0.000 0.809 263 E CB -0.077 29.387 29.700 -0.393 0.000 0.756 263 E HN 0.344 nan 8.360 nan 0.000 0.459 264 I N 0.521 121.028 120.570 -0.106 0.000 2.179 264 I HA -0.305 3.914 4.170 0.083 0.000 0.242 264 I C 2.529 178.604 176.117 -0.069 0.000 1.088 264 I CA 1.194 62.451 61.300 -0.072 0.000 1.357 264 I CB -0.390 37.577 38.000 -0.055 0.000 1.051 264 I HN 0.085 nan 8.210 nan 0.000 0.409 265 Y N 2.326 122.539 120.300 -0.146 0.000 2.128 265 Y HA -0.297 4.301 4.550 0.081 0.000 0.284 265 Y C 2.336 178.185 175.900 -0.085 0.000 1.154 265 Y CA 1.678 59.703 58.100 -0.124 0.000 1.149 265 Y CB -0.375 38.003 38.460 -0.137 0.000 0.976 265 Y HN -0.005 nan 8.280 nan 0.000 0.505 266 K N -0.421 119.817 120.400 -0.271 0.000 2.360 266 K HA -0.141 4.229 4.320 0.083 0.000 0.201 266 K C 1.948 178.382 176.600 -0.278 0.000 1.046 266 K CA 1.608 57.708 56.287 -0.312 0.000 0.940 266 K CB -0.363 32.067 32.500 -0.117 0.000 0.748 266 K HN 0.607 nan 8.250 nan 0.000 0.465 267 T N -2.740 111.681 114.554 -0.221 0.000 2.995 267 T HA 0.014 4.413 4.350 0.083 0.000 0.269 267 T C 1.664 176.257 174.700 -0.179 0.000 1.091 267 T CA 0.781 62.788 62.100 -0.155 0.000 1.128 267 T CB -0.232 68.575 68.868 -0.103 0.000 0.891 267 T HN 0.344 nan 8.240 nan 0.000 0.492 268 G N 1.169 109.807 108.800 -0.271 0.000 2.168 268 G HA2 -0.246 3.763 3.960 0.083 0.000 0.263 268 G HA3 -0.246 3.763 3.960 0.083 0.000 0.263 268 G C 0.542 175.368 174.900 -0.124 0.000 0.977 268 G CA 0.523 45.481 45.100 -0.236 0.000 0.659 268 G HN 0.593 nan 8.290 nan 0.000 0.533 269 L N -0.403 120.758 121.223 -0.102 0.000 2.667 269 L HA 0.442 4.832 4.340 0.083 0.000 0.232 269 L C 1.166 178.020 176.870 -0.026 0.000 1.138 269 L CA -0.585 54.220 54.840 -0.058 0.000 0.921 269 L CB 0.344 42.372 42.059 -0.052 0.000 1.180 269 L HN 0.282 nan 8.230 nan 0.000 0.487 270 L N -0.866 120.344 121.223 -0.022 0.000 2.455 270 L HA 0.024 4.413 4.340 0.083 0.000 0.272 270 L C 1.021 177.928 176.870 0.061 0.000 1.174 270 L CA 0.970 55.820 54.840 0.017 0.000 0.869 270 L CB 1.261 43.319 42.059 -0.001 0.000 1.130 270 L HN -0.025 nan 8.230 nan 0.000 0.474 271 S N 2.252 118.012 115.700 0.101 0.000 2.818 271 S HA 0.472 4.991 4.470 0.083 0.000 0.251 271 S C 0.339 174.949 174.600 0.017 0.000 1.083 271 S CA 0.310 58.573 58.200 0.106 0.000 0.871 271 S CB 0.104 63.433 63.200 0.214 0.000 0.831 271 S HN 0.863 nan 8.310 nan 0.000 0.470 272 G N 1.411 110.293 108.800 0.137 0.000 2.638 272 G HA2 0.662 4.671 3.960 0.083 0.000 0.302 272 G HA3 0.662 4.671 3.960 0.083 0.000 0.302 272 G C -2.116 172.682 174.900 -0.171 0.000 1.365 272 G CA -0.420 44.673 45.100 -0.012 0.000 0.987 272 G HN 0.348 nan 8.290 nan 0.000 0.495 273 L N 1.166 122.301 121.223 -0.146 0.000 2.464 273 L HA 0.667 5.056 4.340 0.083 0.000 0.266 273 L C -1.668 175.148 176.870 -0.089 0.000 0.965 273 L CA -0.721 54.017 54.840 -0.170 0.000 0.833 273 L CB 2.412 44.426 42.059 -0.074 0.000 1.296 273 L HN 0.411 nan 8.230 nan 0.000 0.405 274 D N 5.772 126.116 120.400 -0.095 0.000 2.362 274 D HA 0.526 5.216 4.640 0.083 0.000 0.247 274 D C -0.716 175.594 176.300 0.017 0.000 1.050 274 D CA -0.035 53.972 54.000 0.011 0.000 0.839 274 D CB 2.694 43.536 40.800 0.072 0.000 1.283 274 D HN 0.288 nan 8.370 nan 0.000 0.477 275 I N 3.010 123.591 120.570 0.019 0.000 2.466 275 I HA 0.258 4.477 4.170 0.083 0.000 0.279 275 I C -0.296 175.825 176.117 0.007 0.000 1.033 275 I CA -0.417 60.884 61.300 0.002 0.000 1.123 275 I CB 0.613 38.593 38.000 -0.032 0.000 1.237 275 I HN 0.167 nan 8.210 nan 0.000 0.460 276 M N 4.330 123.909 119.600 -0.035 0.000 2.761 276 M HA 0.502 5.031 4.480 0.083 0.000 0.305 276 M C 0.648 176.924 176.300 -0.040 0.000 1.235 276 M CA -0.448 54.811 55.300 -0.069 0.000 0.850 276 M CB 1.284 33.745 32.600 -0.233 0.000 1.744 276 M HN 0.315 nan 8.290 nan 0.000 0.480 277 E N -0.993 119.215 120.200 0.014 0.000 3.070 277 E HA -0.113 4.287 4.350 0.083 0.000 0.285 277 E C -0.909 175.736 176.600 0.075 0.000 0.972 277 E CA 0.287 56.727 56.400 0.067 0.000 0.915 277 E CB -2.245 27.496 29.700 0.068 0.000 1.466 277 E HN 0.512 nan 8.360 nan 0.000 0.432 278 V N 2.145 122.097 119.914 0.064 0.000 2.427 278 V HA 0.215 4.384 4.120 0.083 0.000 0.268 278 V C 0.773 176.902 176.094 0.059 0.000 1.046 278 V CA -0.216 62.122 62.300 0.063 0.000 0.970 278 V CB 1.265 33.119 31.823 0.052 0.000 1.001 278 V HN 0.158 nan 8.190 nan 0.000 0.476 279 N N 7.169 125.904 118.700 0.058 0.000 2.682 279 N HA 0.337 5.126 4.740 0.083 0.000 0.252 279 N C -2.146 173.389 175.510 0.040 0.000 1.081 279 N CA -1.798 51.280 53.050 0.047 0.000 0.844 279 N CB 2.548 41.062 38.487 0.045 0.000 1.167 279 N HN 0.169 nan 8.380 nan 0.000 0.523 280 P HA -0.171 nan 4.420 nan 0.000 0.216 280 P C 1.350 178.666 177.300 0.026 0.000 1.157 280 P CA 1.576 64.695 63.100 0.031 0.000 0.880 280 P CB 0.164 31.881 31.700 0.029 0.000 0.791 281 S N -1.277 114.436 115.700 0.022 0.000 2.528 281 S HA -0.090 4.429 4.470 0.083 0.000 0.244 281 S C 1.590 176.201 174.600 0.019 0.000 0.982 281 S CA 0.874 59.084 58.200 0.017 0.000 0.953 281 S CB -1.378 61.829 63.200 0.012 0.000 0.754 281 S HN 0.113 nan 8.310 nan 0.000 0.529 282 L N 1.084 122.321 121.223 0.025 0.000 2.607 282 L HA 0.314 4.703 4.340 0.083 0.000 0.228 282 L C 1.333 178.219 176.870 0.028 0.000 1.123 282 L CA -0.151 54.706 54.840 0.027 0.000 0.890 282 L CB -0.473 41.608 42.059 0.036 0.000 1.103 282 L HN 0.422 nan 8.230 nan 0.000 0.468 283 G N -0.078 108.738 108.800 0.026 0.000 2.390 283 G HA2 0.161 4.171 3.960 0.083 0.000 0.270 283 G HA3 0.161 4.171 3.960 0.083 0.000 0.270 283 G C 0.520 175.431 174.900 0.018 0.000 1.211 283 G CA -0.363 44.752 45.100 0.025 0.000 0.842 283 G HN 0.171 nan 8.290 nan 0.000 0.519 284 K N -0.023 120.386 120.400 0.015 0.000 2.459 284 K HA 0.088 4.457 4.320 0.083 0.000 0.193 284 K C 0.921 177.527 176.600 0.009 0.000 1.030 284 K CA 0.790 57.084 56.287 0.011 0.000 1.026 284 K CB 0.237 32.742 32.500 0.009 0.000 0.809 284 K HN 0.667 nan 8.250 nan 0.000 0.504 285 T N -4.084 110.476 114.554 0.010 0.000 2.868 285 T HA 0.241 4.640 4.350 0.083 0.000 0.306 285 T C -2.676 172.031 174.700 0.011 0.000 1.224 285 T CA -1.802 60.303 62.100 0.008 0.000 1.012 285 T CB 2.013 70.884 68.868 0.005 0.000 1.221 285 T HN -0.353 nan 8.240 nan 0.000 0.499 286 P HA -0.058 nan 4.420 nan 0.000 0.220 286 P C 1.415 178.722 177.300 0.013 0.000 1.148 286 P CA 0.610 63.717 63.100 0.011 0.000 0.803 286 P CB 0.238 31.943 31.700 0.009 0.000 0.782 287 E N 0.573 120.779 120.200 0.010 0.000 2.072 287 E HA -0.185 4.214 4.350 0.083 0.000 0.190 287 E C 1.637 178.246 176.600 0.016 0.000 0.982 287 E CA 1.182 57.588 56.400 0.010 0.000 0.803 287 E CB -0.261 29.442 29.700 0.005 0.000 0.755 287 E HN 0.311 nan 8.360 nan 0.000 0.453 288 E N 0.105 120.314 120.200 0.016 0.000 2.265 288 E HA -0.113 4.286 4.350 0.083 0.000 0.196 288 E C 2.132 178.751 176.600 0.033 0.000 0.996 288 E CA 0.883 57.297 56.400 0.022 0.000 0.832 288 E CB 0.240 29.951 29.700 0.019 0.000 0.756 288 E HN 0.131 nan 8.360 nan 0.000 0.491 289 V N 1.108 121.039 119.914 0.028 0.000 2.302 289 V HA -0.223 3.946 4.120 0.083 0.000 0.243 289 V C 2.764 178.879 176.094 0.035 0.000 1.036 289 V CA 2.140 64.459 62.300 0.032 0.000 1.020 289 V CB -0.885 30.953 31.823 0.026 0.000 0.657 289 V HN 0.460 nan 8.190 nan 0.000 0.453 290 T N -0.851 113.721 114.554 0.029 0.000 2.833 290 T HA -0.279 4.121 4.350 0.083 0.000 0.269 290 T C 1.977 176.700 174.700 0.039 0.000 1.054 290 T CA 1.670 63.787 62.100 0.029 0.000 1.135 290 T CB -0.403 68.478 68.868 0.021 0.000 0.869 290 T HN 0.384 nan 8.240 nan 0.000 0.466 291 R N 0.756 121.281 120.500 0.042 0.000 2.092 291 R HA -0.065 4.324 4.340 0.083 0.000 0.231 291 R C 2.305 178.661 176.300 0.093 0.000 1.119 291 R CA 1.712 57.847 56.100 0.058 0.000 0.970 291 R CB -0.674 29.656 30.300 0.050 0.000 0.864 291 R HN 0.453 nan 8.270 nan 0.000 0.440 292 T N 0.380 114.984 114.554 0.083 0.000 2.812 292 T HA -0.047 4.353 4.350 0.083 0.000 0.264 292 T C 1.836 176.585 174.700 0.080 0.000 1.042 292 T CA 1.210 63.368 62.100 0.096 0.000 1.140 292 T CB -0.027 68.889 68.868 0.081 0.000 0.870 292 T HN 0.016 nan 8.240 nan 0.000 0.445 293 V N 2.504 122.454 119.914 0.060 0.000 2.307 293 V HA -0.163 4.007 4.120 0.083 0.000 0.245 293 V C 2.488 178.611 176.094 0.048 0.000 1.045 293 V CA 1.406 63.733 62.300 0.046 0.000 1.024 293 V CB -0.659 31.186 31.823 0.037 0.000 0.651 293 V HN 0.402 nan 8.190 nan 0.000 0.449 294 N N 0.449 119.185 118.700 0.060 0.000 2.060 294 N HA -0.178 4.611 4.740 0.083 0.000 0.195 294 N C 1.899 177.475 175.510 0.110 0.000 1.028 294 N CA 2.247 55.340 53.050 0.071 0.000 0.861 294 N CB -0.737 37.790 38.487 0.066 0.000 1.029 294 N HN 0.464 nan 8.380 nan 0.000 0.428 295 T N 0.667 115.320 114.554 0.165 0.000 2.915 295 T HA 0.033 4.432 4.350 0.083 0.000 0.269 295 T C 1.895 176.599 174.700 0.008 0.000 1.071 295 T CA 1.061 63.296 62.100 0.226 0.000 1.132 295 T CB -0.225 68.845 68.868 0.338 0.000 0.878 295 T HN 0.351 nan 8.240 nan 0.000 0.479 296 A N 0.930 123.747 122.820 -0.004 0.000 1.898 296 A HA -0.006 4.363 4.320 0.083 0.000 0.216 296 A C 2.520 180.041 177.584 -0.104 0.000 1.181 296 A CA 1.098 53.085 52.037 -0.084 0.000 0.620 296 A CB -0.828 18.154 19.000 -0.030 0.000 0.819 296 A HN 0.362 nan 8.150 nan 0.000 0.442 297 V N -0.285 119.604 119.914 -0.043 0.000 2.453 297 V HA -0.171 3.998 4.120 0.083 0.000 0.247 297 V C 2.981 179.041 176.094 -0.057 0.000 1.048 297 V CA 1.712 63.992 62.300 -0.033 0.000 1.049 297 V CB -1.001 30.823 31.823 0.001 0.000 0.672 297 V HN 0.596 nan 8.190 nan 0.000 0.457 298 A N -0.177 122.608 122.820 -0.059 0.000 1.930 298 A HA -0.130 4.239 4.320 0.083 0.000 0.217 298 A C 2.080 179.542 177.584 -0.204 0.000 1.175 298 A CA 1.507 53.490 52.037 -0.089 0.000 0.627 298 A CB -0.477 18.508 19.000 -0.024 0.000 0.815 298 A HN 0.405 nan 8.150 nan 0.000 0.443 299 I N 0.182 120.579 120.570 -0.288 0.000 2.286 299 I HA -0.175 4.045 4.170 0.083 0.000 0.248 299 I C 2.517 178.425 176.117 -0.348 0.000 1.115 299 I CA 1.964 63.017 61.300 -0.412 0.000 1.392 299 I CB -0.615 36.990 38.000 -0.659 0.000 1.065 299 I HN 0.278 nan 8.210 nan 0.000 0.418 300 T N 0.377 114.781 114.554 -0.249 0.000 2.770 300 T HA -0.071 4.329 4.350 0.083 0.000 0.263 300 T C 2.024 176.654 174.700 -0.116 0.000 1.039 300 T CA 1.089 63.087 62.100 -0.170 0.000 1.142 300 T CB -0.354 68.495 68.868 -0.031 0.000 0.868 300 T HN 0.211 nan 8.240 nan 0.000 0.435 301 L N 1.030 122.217 121.223 -0.060 0.000 2.042 301 L HA -0.147 4.242 4.340 0.083 0.000 0.210 301 L C 3.093 179.877 176.870 -0.142 0.000 1.076 301 L CA 1.318 56.140 54.840 -0.030 0.000 0.749 301 L CB -0.817 41.218 42.059 -0.041 0.000 0.893 301 L HN 0.261 nan 8.230 nan 0.000 0.432 302 A N -0.871 121.828 122.820 -0.202 0.000 1.940 302 A HA -0.245 4.125 4.320 0.083 0.000 0.219 302 A C 2.360 179.764 177.584 -0.300 0.000 1.176 302 A CA 1.913 53.805 52.037 -0.241 0.000 0.631 302 A CB -1.154 17.710 19.000 -0.226 0.000 0.814 302 A HN 0.558 nan 8.150 nan 0.000 0.446 303 C N -2.075 116.991 119.300 -0.391 0.000 2.432 303 C HA 0.024 4.534 4.460 0.083 0.000 0.282 303 C C 1.318 175.894 174.990 -0.690 0.000 1.388 303 C CA 0.478 59.151 59.018 -0.576 0.000 1.777 303 C CB -1.492 25.730 27.740 -0.864 0.000 1.882 303 C HN 0.584 nan 8.230 nan 0.000 0.520 304 F N -0.309 119.554 119.950 -0.146 0.000 2.735 304 F HA 0.435 5.013 4.527 0.085 0.000 0.304 304 F C 1.505 177.019 175.800 -0.478 0.000 1.119 304 F CA 0.556 58.463 58.000 -0.155 0.000 1.280 304 F CB -0.168 38.785 39.000 -0.079 0.000 0.994 304 F HN 0.231 nan 8.300 nan 0.000 0.520 305 G N -0.305 107.979 108.800 -0.860 0.000 2.905 305 G HA2 -0.177 3.833 3.960 0.083 0.000 0.196 305 G HA3 -0.177 3.833 3.960 0.083 0.000 0.196 305 G C 0.013 174.592 174.900 -0.535 0.000 1.044 305 G CA -0.692 43.780 45.100 -1.046 0.000 0.778 305 G HN 0.081 nan 8.290 nan 0.000 0.474 306 L N 2.276 123.317 121.223 -0.302 0.000 2.584 306 L HA 0.462 4.852 4.340 0.083 0.000 0.272 306 L C 0.779 177.545 176.870 -0.173 0.000 1.195 306 L CA 0.512 55.244 54.840 -0.180 0.000 0.920 306 L CB 0.706 42.695 42.059 -0.116 0.000 1.173 306 L HN 0.565 nan 8.230 nan 0.000 0.489 307 A N 5.188 127.937 122.820 -0.119 0.000 2.340 307 A HA 0.486 4.855 4.320 0.083 0.000 0.331 307 A C 0.775 178.333 177.584 -0.042 0.000 1.140 307 A CA -0.691 51.299 52.037 -0.078 0.000 0.801 307 A CB 1.261 20.230 19.000 -0.052 0.000 1.234 307 A HN 0.872 nan 8.150 nan 0.000 0.469 308 R N 0.327 120.812 120.500 -0.024 0.000 2.148 308 R HA -0.107 4.283 4.340 0.083 0.000 0.223 308 R C 1.511 177.813 176.300 0.004 0.000 1.088 308 R CA 1.712 57.810 56.100 -0.003 0.000 0.985 308 R CB 0.061 30.369 30.300 0.013 0.000 0.880 308 R HN 0.955 nan 8.270 nan 0.000 0.451 309 E N -0.334 119.870 120.200 0.006 0.000 2.427 309 E HA 0.082 4.482 4.350 0.083 0.000 0.196 309 E C 0.586 177.190 176.600 0.006 0.000 1.028 309 E CA 0.497 56.903 56.400 0.011 0.000 0.864 309 E CB 0.328 30.040 29.700 0.020 0.000 0.813 309 E HN 0.216 nan 8.360 nan 0.000 0.514 310 G N -0.150 108.649 108.800 -0.002 0.000 2.355 310 G HA2 0.046 4.056 3.960 0.083 0.000 0.619 310 G HA3 0.046 4.056 3.960 0.083 0.000 0.619 310 G C -1.675 173.223 174.900 -0.004 0.000 1.337 310 G CA -0.589 44.509 45.100 -0.004 0.000 0.993 310 G HN 0.156 nan 8.290 nan 0.000 0.599 311 N N -0.624 118.076 118.700 -0.001 0.000 2.396 311 N HA 0.789 5.579 4.740 0.083 0.000 0.275 311 N C -0.922 174.615 175.510 0.045 0.000 1.218 311 N CA -0.465 52.577 53.050 -0.013 0.000 0.812 311 N CB 2.002 40.469 38.487 -0.034 0.000 1.592 311 N HN 1.197 nan 8.380 nan 0.000 0.480 312 H N -1.713 117.347 119.070 -0.015 0.000 3.112 312 H HA 0.560 5.166 4.556 0.082 0.000 0.347 312 H C -1.432 173.990 175.328 0.157 0.000 1.188 312 H CA -0.948 55.113 56.048 0.021 0.000 1.240 312 H CB 0.482 30.145 29.762 -0.165 0.000 1.920 312 H HN 0.108 nan 8.280 nan 0.000 0.535 313 K N 2.482 123.116 120.400 0.391 0.000 2.187 313 K HA 0.220 4.590 4.320 0.083 0.000 0.247 313 K C -2.153 174.619 176.600 0.286 0.000 1.019 313 K CA -1.990 54.438 56.287 0.236 0.000 0.893 313 K CB 0.171 32.779 32.500 0.180 0.000 1.025 313 K HN 0.623 nan 8.250 nan 0.000 0.500 314 P HA 0.151 nan 4.420 nan 0.000 0.231 314 P C -0.914 176.437 177.300 0.086 0.000 1.811 314 P CA 0.312 63.486 63.100 0.123 0.000 1.051 314 P CB -0.298 31.438 31.700 0.059 0.000 1.951 315 I N -0.751 119.879 120.570 0.099 0.000 3.195 315 I HA 0.387 4.606 4.170 0.083 0.000 0.313 315 I C -0.493 175.585 176.117 -0.065 0.000 1.237 315 I CA -1.173 60.091 61.300 -0.061 0.000 0.963 315 I CB 2.048 39.904 38.000 -0.240 0.000 1.278 315 I HN -0.123 nan 8.210 nan 0.000 0.460 316 D N 1.063 121.397 120.400 -0.111 0.000 2.396 316 D HA 0.249 4.938 4.640 0.083 0.000 0.225 316 D C 0.013 176.241 176.300 -0.120 0.000 1.121 316 D CA -0.007 53.963 54.000 -0.049 0.000 0.853 316 D CB 0.606 41.391 40.800 -0.025 0.000 1.043 316 D HN 0.385 nan 8.370 nan 0.000 0.500 317 Y N 2.390 122.665 120.300 -0.042 0.000 2.583 317 Y HA 0.105 4.706 4.550 0.084 0.000 0.293 317 Y C 0.974 176.855 175.900 -0.033 0.000 1.157 317 Y CA 0.311 58.387 58.100 -0.040 0.000 1.315 317 Y CB 0.279 38.697 38.460 -0.070 0.000 1.021 317 Y HN 0.263 nan 8.280 nan 0.000 0.536 318 L N 0.000 121.273 121.223 0.083 0.000 2.949 318 L HA 0.000 4.390 4.340 0.083 0.000 0.249 318 L CA 0.000 54.868 54.840 0.046 0.000 0.813 318 L CB 0.000 42.079 42.059 0.033 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502