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 1wg8_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTHVPVLYQE ALDLLAVRPG GVYVDATLGG AGHARGILER GGRVIGLDQD DATA SEQUENCE PEAVARAKGL HLPGLTVVQG NFRHLKRHLA ALGVERVDGI LADLGVSSFH DATA SEQUENCE LDDPSRGFSY QKEGPLDMRM GLEGPTAKEV VNRLPLEALA RLLRELGEEP DATA SEQUENCE QAYRIARAIV AAREKAPIET TTQLAEIVRK AVGFRRAGHP ARKTFQALRI DATA SEQUENCE YVNDELNALK EFLEQAAEVL APGGRLVVIA FHSLEDRVVK RFLRESGLKV DATA SEQUENCE LTKKPLVPSE KEAAQNPRAR SAKLRAAEKE A 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.186 176.300 -0.189 0.000 1.140 4 M CA 0.000 55.168 55.300 -0.220 0.000 0.988 4 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 5 T N -4.865 109.544 114.554 -0.242 0.000 3.680 5 T HA 0.215 4.565 4.350 0.000 0.000 0.299 5 T C 0.083 174.748 174.700 -0.057 0.000 0.922 5 T CA 0.098 62.119 62.100 -0.131 0.000 1.100 5 T CB 0.509 69.313 68.868 -0.107 0.000 1.149 5 T HN 0.246 nan 8.240 nan 0.000 0.507 6 H N 1.270 120.291 119.070 -0.081 0.000 3.779 6 H HA -0.067 4.489 4.556 0.000 0.000 0.326 6 H C -0.353 174.914 175.328 -0.102 0.000 0.891 6 H CA 0.072 56.072 56.048 -0.081 0.000 0.974 6 H CB -1.511 28.204 29.762 -0.078 0.000 1.425 6 H HN 0.510 nan 8.280 nan 0.000 0.346 7 V N 6.043 125.969 119.914 0.020 0.000 2.655 7 V HA 0.071 4.192 4.120 0.000 0.000 0.300 7 V C -1.301 174.755 176.094 -0.063 0.000 1.044 7 V CA -0.883 61.361 62.300 -0.094 0.000 1.095 7 V CB 0.549 32.300 31.823 -0.121 0.000 0.952 7 V HN 0.476 nan 8.190 nan 0.000 0.485 8 P HA 0.032 nan 4.420 nan 0.000 0.265 8 P C -0.345 176.960 177.300 0.008 0.000 1.187 8 P CA -0.086 62.916 63.100 -0.163 0.000 0.766 8 P CB 0.212 31.592 31.700 -0.534 0.000 0.820 9 V N 5.277 125.275 119.914 0.141 0.000 2.599 9 V HA -0.101 4.019 4.120 0.000 0.000 0.300 9 V C 1.369 177.650 176.094 0.313 0.000 1.034 9 V CA 0.306 62.750 62.300 0.240 0.000 1.115 9 V CB -0.876 31.161 31.823 0.356 0.000 0.934 9 V HN 0.546 nan 8.190 nan 0.000 0.485 10 L N 3.677 125.031 121.223 0.218 0.000 3.739 10 L HA -0.295 4.046 4.340 0.000 0.000 0.442 10 L C 1.201 178.233 176.870 0.271 0.000 1.241 10 L CA 0.384 55.340 54.840 0.192 0.000 0.819 10 L CB -1.708 40.424 42.059 0.121 0.000 1.679 10 L HN 0.852 nan 8.230 nan 0.000 0.889 11 Y N 0.504 120.882 120.300 0.130 0.000 2.053 11 Y HA -0.337 4.213 4.550 0.000 0.000 0.277 11 Y C 2.524 178.486 175.900 0.103 0.000 1.159 11 Y CA 2.450 60.620 58.100 0.117 0.000 1.125 11 Y CB 0.071 38.521 38.460 -0.016 0.000 0.969 11 Y HN 0.385 nan 8.280 nan 0.000 0.492 12 Q N 0.153 120.110 119.800 0.262 0.000 2.119 12 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 12 Q C 2.054 178.075 176.000 0.036 0.000 0.972 12 Q CA 1.877 57.752 55.803 0.121 0.000 0.847 12 Q CB -0.204 28.619 28.738 0.142 0.000 0.903 12 Q HN 0.607 nan 8.270 nan 0.000 0.433 13 E N 0.750 120.984 120.200 0.055 0.000 2.051 13 E HA -0.122 4.228 4.350 0.000 0.000 0.192 13 E C 1.877 178.474 176.600 -0.006 0.000 0.991 13 E CA 1.305 57.720 56.400 0.024 0.000 0.799 13 E CB -0.320 29.400 29.700 0.033 0.000 0.748 13 E HN 0.358 nan 8.360 nan 0.000 0.449 14 A N 0.594 123.412 122.820 -0.005 0.000 1.858 14 A HA -0.181 4.139 4.320 0.000 0.000 0.216 14 A C 2.047 179.573 177.584 -0.096 0.000 1.190 14 A CA 1.284 53.287 52.037 -0.056 0.000 0.617 14 A CB -0.710 18.239 19.000 -0.085 0.000 0.827 14 A HN 0.164 nan 8.150 nan 0.000 0.443 15 L N 0.337 121.476 121.223 -0.140 0.000 2.042 15 L HA -0.180 4.160 4.340 0.000 0.000 0.210 15 L C 1.950 178.745 176.870 -0.125 0.000 1.076 15 L CA 2.053 56.781 54.840 -0.187 0.000 0.749 15 L CB -1.115 40.768 42.059 -0.293 0.000 0.893 15 L HN 0.356 nan 8.230 nan 0.000 0.432 16 D N -1.017 119.336 120.400 -0.078 0.000 2.117 16 D HA -0.161 4.479 4.640 0.000 0.000 0.197 16 D C 2.236 178.513 176.300 -0.039 0.000 0.987 16 D CA 0.803 54.774 54.000 -0.048 0.000 0.829 16 D CB -0.094 40.693 40.800 -0.022 0.000 0.961 16 D HN 0.080 nan 8.370 nan 0.000 0.460 17 L N 0.494 121.695 121.223 -0.037 0.000 2.141 17 L HA -0.033 4.307 4.340 0.000 0.000 0.209 17 L C 2.226 179.085 176.870 -0.018 0.000 1.094 17 L CA 0.986 55.812 54.840 -0.023 0.000 0.763 17 L CB -0.788 41.258 42.059 -0.023 0.000 0.908 17 L HN 0.105 nan 8.230 nan 0.000 0.437 18 L N -0.489 120.708 121.223 -0.043 0.000 2.291 18 L HA -0.002 4.338 4.340 0.000 0.000 0.214 18 L C 1.264 178.130 176.870 -0.008 0.000 1.120 18 L CA 0.582 55.407 54.840 -0.026 0.000 0.799 18 L CB -0.408 41.584 42.059 -0.113 0.000 0.925 18 L HN 0.354 nan 8.230 nan 0.000 0.446 19 A N 0.072 122.869 122.820 -0.040 0.000 2.466 19 A HA -0.155 4.165 4.320 0.000 0.000 0.295 19 A C 0.401 177.977 177.584 -0.013 0.000 1.465 19 A CA 0.141 52.169 52.037 -0.015 0.000 0.744 19 A CB -2.352 16.664 19.000 0.026 0.000 1.098 19 A HN 0.077 nan 8.150 nan 0.000 0.402 20 V N 1.100 120.918 119.914 -0.159 0.000 2.763 20 V HA 0.384 4.504 4.120 0.000 0.000 0.306 20 V C 0.952 177.034 176.094 -0.021 0.000 1.059 20 V CA 1.211 63.349 62.300 -0.270 0.000 1.138 20 V CB 0.712 32.246 31.823 -0.482 0.000 0.940 20 V HN 1.080 nan 8.190 nan 0.000 0.489 21 R N 5.475 126.057 120.500 0.135 0.000 2.628 21 R HA 0.606 4.946 4.340 0.000 0.000 0.288 21 R C -3.033 173.347 176.300 0.133 0.000 0.980 21 R CA -2.044 54.122 56.100 0.110 0.000 0.891 21 R CB 1.778 32.144 30.300 0.110 0.000 1.188 21 R HN 0.439 nan 8.270 nan 0.000 0.450 22 P HA -0.031 nan 4.420 nan 0.000 0.264 22 P C 0.454 177.804 177.300 0.085 0.000 1.183 22 P CA 1.527 64.673 63.100 0.077 0.000 0.763 22 P CB 0.874 32.603 31.700 0.048 0.000 0.807 23 G N 1.713 110.566 108.800 0.090 0.000 2.241 23 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 23 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 23 G C 0.554 175.492 174.900 0.062 0.000 0.998 23 G CA -0.019 45.120 45.100 0.065 0.000 0.621 23 G HN 0.907 nan 8.290 nan 0.000 0.519 24 G N -0.620 108.251 108.800 0.118 0.000 2.569 24 G HA2 0.559 4.519 3.960 0.000 0.000 0.249 24 G HA3 0.559 4.519 3.960 0.000 0.000 0.249 24 G C -0.188 174.647 174.900 -0.109 0.000 1.216 24 G CA 0.404 45.505 45.100 0.002 0.000 0.845 24 G HN 1.036 nan 8.290 nan 0.000 0.568 25 V N 1.493 121.160 119.914 -0.412 0.000 2.384 25 V HA 0.409 4.530 4.120 0.000 0.000 0.287 25 V C -1.039 174.680 176.094 -0.625 0.000 1.020 25 V CA -0.552 61.568 62.300 -0.301 0.000 0.850 25 V CB 0.718 32.453 31.823 -0.147 0.000 0.987 25 V HN 0.614 nan 8.190 nan 0.000 0.436 26 Y N 2.678 122.993 120.300 0.025 0.000 2.485 26 Y HA 0.664 5.214 4.550 0.000 0.000 0.345 26 Y C 0.003 175.927 175.900 0.040 0.000 0.998 26 Y CA -1.080 57.036 58.100 0.027 0.000 1.059 26 Y CB 2.112 40.582 38.460 0.018 0.000 1.234 26 Y HN 0.330 nan 8.280 nan 0.000 0.461 27 V N 2.554 122.564 119.914 0.159 0.000 2.394 27 V HA 0.199 4.319 4.120 0.000 0.000 0.282 27 V C -0.676 175.504 176.094 0.142 0.000 1.031 27 V CA -0.663 61.719 62.300 0.138 0.000 0.881 27 V CB 1.404 33.307 31.823 0.134 0.000 0.982 27 V HN 0.703 nan 8.190 nan 0.000 0.451 28 D N 4.275 124.746 120.400 0.119 0.000 2.473 28 D HA 0.411 5.051 4.640 0.000 0.000 0.226 28 D C 0.794 177.141 176.300 0.079 0.000 1.089 28 D CA -0.288 53.764 54.000 0.088 0.000 0.883 28 D CB 1.823 42.677 40.800 0.089 0.000 1.029 28 D HN 0.568 nan 8.370 nan 0.000 0.517 29 A N 2.865 125.713 122.820 0.047 0.000 2.216 29 A HA 0.006 4.326 4.320 0.000 0.000 0.214 29 A C 1.072 178.707 177.584 0.085 0.000 1.160 29 A CA 0.912 52.958 52.037 0.016 0.000 0.725 29 A CB -0.128 18.688 19.000 -0.305 0.000 0.784 29 A HN 0.512 nan 8.150 nan 0.000 0.472 30 T N -3.487 111.106 114.554 0.066 0.000 3.658 30 T HA 0.359 4.709 4.350 0.000 0.000 0.245 30 T C 0.592 175.338 174.700 0.077 0.000 1.292 30 T CA -0.341 61.810 62.100 0.085 0.000 1.598 30 T CB 0.101 69.026 68.868 0.095 0.000 0.861 30 T HN -0.002 nan 8.240 nan 0.000 0.663 31 L N 2.669 123.935 121.223 0.072 0.000 2.021 31 L HA 0.125 4.465 4.340 0.000 0.000 0.215 31 L C 1.948 178.863 176.870 0.074 0.000 1.074 31 L CA 2.980 57.865 54.840 0.075 0.000 0.760 31 L CB -1.218 40.877 42.059 0.060 0.000 0.889 31 L HN 0.956 nan 8.230 nan 0.000 0.433 32 G N -1.625 107.207 108.800 0.055 0.000 2.629 32 G HA2 -0.405 3.555 3.960 0.000 0.000 0.313 32 G HA3 -0.405 3.555 3.960 0.000 0.000 0.313 32 G C 0.896 175.826 174.900 0.051 0.000 1.217 32 G CA 0.410 45.535 45.100 0.042 0.000 0.994 32 G HN 1.002 nan 8.290 nan 0.000 0.549 33 G N -0.043 108.773 108.800 0.028 0.000 3.141 33 G HA2 0.548 4.508 3.960 0.000 0.000 0.218 33 G HA3 0.548 4.508 3.960 0.000 0.000 0.218 33 G C 1.233 176.153 174.900 0.032 0.000 1.170 33 G CA 1.757 46.869 45.100 0.021 0.000 0.769 33 G HN 2.536 nan 8.290 nan 0.000 0.546 34 A N -1.324 121.529 122.820 0.055 0.000 2.887 34 A HA -0.126 4.194 4.320 0.000 0.000 0.257 34 A C 2.084 179.716 177.584 0.080 0.000 1.372 34 A CA 1.618 53.698 52.037 0.071 0.000 0.879 34 A CB -1.766 17.266 19.000 0.054 0.000 1.082 34 A HN 1.292 nan 8.150 nan 0.000 0.703 35 G N -1.240 107.597 108.800 0.063 0.000 2.433 35 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 35 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 35 G C 0.983 175.970 174.900 0.144 0.000 1.186 35 G CA 1.649 46.775 45.100 0.043 0.000 0.779 35 G HN 0.877 nan 8.290 nan 0.000 0.543 36 H N 0.496 119.666 119.070 0.167 0.000 2.395 36 H HA 0.245 4.801 4.556 0.000 0.000 0.299 36 H C 2.868 178.207 175.328 0.019 0.000 1.070 36 H CA 0.987 57.081 56.048 0.075 0.000 1.356 36 H CB -0.006 29.762 29.762 0.010 0.000 1.401 36 H HN 0.405 nan 8.280 nan 0.000 0.524 37 A N 1.309 124.232 122.820 0.172 0.000 1.892 37 A HA -0.254 4.066 4.320 0.000 0.000 0.218 37 A C 2.219 179.853 177.584 0.084 0.000 1.188 37 A CA 1.815 53.914 52.037 0.103 0.000 0.631 37 A CB -0.478 18.580 19.000 0.096 0.000 0.822 37 A HN 0.348 nan 8.150 nan 0.000 0.447 38 R N -1.073 119.490 120.500 0.105 0.000 2.103 38 R HA -0.156 4.184 4.340 0.000 0.000 0.242 38 R C 2.361 178.725 176.300 0.107 0.000 1.142 38 R CA 1.289 57.450 56.100 0.100 0.000 0.960 38 R CB -0.716 29.649 30.300 0.108 0.000 0.858 38 R HN 0.563 nan 8.270 nan 0.000 0.439 39 G N 0.802 109.685 108.800 0.139 0.000 2.422 39 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 39 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 39 G C 1.419 176.284 174.900 -0.058 0.000 1.146 39 G CA 0.569 45.703 45.100 0.057 0.000 0.769 39 G HN 0.189 nan 8.290 nan 0.000 0.547 40 I N 0.236 120.759 120.570 -0.077 0.000 2.286 40 I HA -0.068 4.102 4.170 0.000 0.000 0.245 40 I C 2.650 178.732 176.117 -0.058 0.000 1.104 40 I CA 0.493 61.711 61.300 -0.137 0.000 1.397 40 I CB -0.178 37.738 38.000 -0.140 0.000 1.072 40 I HN 0.117 nan 8.210 nan 0.000 0.417 41 L N 0.350 121.576 121.223 0.006 0.000 2.017 41 L HA -0.221 4.119 4.340 0.000 0.000 0.208 41 L C 2.493 179.378 176.870 0.024 0.000 1.073 41 L CA 1.522 56.381 54.840 0.032 0.000 0.745 41 L CB -0.712 41.376 42.059 0.048 0.000 0.894 41 L HN 0.252 nan 8.230 nan 0.000 0.432 42 E N 0.168 120.384 120.200 0.027 0.000 2.160 42 E HA -0.225 4.125 4.350 0.000 0.000 0.195 42 E C 2.025 178.632 176.600 0.013 0.000 0.991 42 E CA 1.017 57.434 56.400 0.030 0.000 0.810 42 E CB -0.073 29.657 29.700 0.050 0.000 0.742 42 E HN 0.453 nan 8.360 nan 0.000 0.466 43 R N -0.710 119.781 120.500 -0.014 0.000 2.320 43 R HA 0.055 4.395 4.340 0.000 0.000 0.211 43 R C 1.075 177.368 176.300 -0.011 0.000 0.931 43 R CA 0.473 56.556 56.100 -0.028 0.000 1.071 43 R CB 0.526 30.777 30.300 -0.082 0.000 1.025 43 R HN 0.254 nan 8.270 nan 0.000 0.495 44 G N -0.087 108.720 108.800 0.011 0.000 2.175 44 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 44 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 44 G C 0.342 175.286 174.900 0.074 0.000 0.982 44 G CA -0.230 44.892 45.100 0.038 0.000 0.641 44 G HN 0.533 nan 8.290 nan 0.000 0.527 45 G N -0.581 108.267 108.800 0.080 0.000 2.451 45 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 45 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 45 G C 0.053 175.070 174.900 0.195 0.000 1.166 45 G CA -0.664 44.569 45.100 0.222 0.000 0.884 45 G HN 0.415 nan 8.290 nan 0.000 0.514 46 R N -0.812 119.822 120.500 0.223 0.000 2.500 46 R HA 0.545 4.885 4.340 0.000 0.000 0.277 46 R C -0.883 175.529 176.300 0.187 0.000 1.026 46 R CA -0.551 55.637 56.100 0.146 0.000 1.058 46 R CB 1.928 32.282 30.300 0.089 0.000 1.078 46 R HN 0.271 nan 8.270 nan 0.000 0.509 47 V N 3.980 123.973 119.914 0.133 0.000 2.588 47 V HA 0.415 4.535 4.120 0.000 0.000 0.304 47 V C -0.234 175.917 176.094 0.095 0.000 1.042 47 V CA -0.688 61.692 62.300 0.134 0.000 0.877 47 V CB 2.023 33.916 31.823 0.117 0.000 0.996 47 V HN 0.608 nan 8.190 nan 0.000 0.425 48 I N 3.754 124.381 120.570 0.095 0.000 2.328 48 I HA 0.581 4.751 4.170 0.000 0.000 0.287 48 I C 0.682 176.852 176.117 0.089 0.000 1.012 48 I CA -0.093 61.255 61.300 0.079 0.000 1.195 48 I CB 1.554 39.599 38.000 0.075 0.000 1.350 48 I HN 0.747 nan 8.210 nan 0.000 0.464 49 G N 7.649 116.494 108.800 0.075 0.000 2.417 49 G HA2 0.688 4.648 3.960 0.000 0.000 0.320 49 G HA3 0.688 4.648 3.960 0.000 0.000 0.320 49 G C -0.729 174.212 174.900 0.069 0.000 1.204 49 G CA -0.453 44.693 45.100 0.075 0.000 0.923 49 G HN 0.394 nan 8.290 nan 0.000 0.466 50 L N 2.023 123.296 121.223 0.084 0.000 2.331 50 L HA 0.686 5.026 4.340 0.000 0.000 0.275 50 L C -0.718 176.187 176.870 0.058 0.000 1.022 50 L CA -0.963 53.927 54.840 0.083 0.000 0.812 50 L CB 2.263 44.403 42.059 0.136 0.000 1.257 50 L HN 0.364 nan 8.230 nan 0.000 0.435 51 D N 0.378 120.797 120.400 0.033 0.000 2.836 51 D HA 0.073 4.713 4.640 0.000 0.000 0.215 51 D C -0.310 175.987 176.300 -0.004 0.000 1.255 51 D CA -0.288 53.717 54.000 0.009 0.000 0.822 51 D CB 2.242 43.051 40.800 0.014 0.000 1.656 51 D HN 0.723 nan 8.370 nan 0.000 0.511 52 Q N 1.263 121.050 119.800 -0.022 0.000 2.408 52 Q HA 0.073 4.413 4.340 0.000 0.000 0.205 52 Q C -0.005 176.007 176.000 0.020 0.000 0.919 52 Q CA 0.097 55.892 55.803 -0.012 0.000 0.932 52 Q CB 0.422 29.129 28.738 -0.052 0.000 1.058 52 Q HN 0.143 nan 8.270 nan 0.000 0.517 53 D N 2.981 123.407 120.400 0.044 0.000 2.338 53 D HA 0.068 4.708 4.640 0.000 0.000 0.255 53 D C -1.412 174.869 176.300 -0.032 0.000 1.237 53 D CA -2.427 51.611 54.000 0.063 0.000 0.883 53 D CB 1.516 42.345 40.800 0.048 0.000 1.087 53 D HN -0.015 nan 8.370 nan 0.000 0.485 54 P HA -0.205 nan 4.420 nan 0.000 0.218 54 P C 0.997 178.195 177.300 -0.170 0.000 1.148 54 P CA 0.904 63.954 63.100 -0.083 0.000 0.822 54 P CB 0.530 32.193 31.700 -0.063 0.000 0.784 55 E N 0.552 120.586 120.200 -0.276 0.000 2.152 55 E HA -0.063 4.287 4.350 0.000 0.000 0.192 55 E C 2.090 178.354 176.600 -0.561 0.000 0.983 55 E CA 1.320 57.374 56.400 -0.577 0.000 0.818 55 E CB -1.029 28.083 29.700 -0.980 0.000 0.758 55 E HN 0.150 nan 8.360 nan 0.000 0.467 56 A N -0.152 122.504 122.820 -0.274 0.000 1.897 56 A HA -0.054 4.266 4.320 0.000 0.000 0.215 56 A C 2.441 180.001 177.584 -0.040 0.000 1.181 56 A CA 1.277 53.296 52.037 -0.030 0.000 0.620 56 A CB -0.620 18.392 19.000 0.020 0.000 0.821 56 A HN 0.165 nan 8.150 nan 0.000 0.443 57 V N 0.146 120.019 119.914 -0.068 0.000 2.255 57 V HA -0.286 3.834 4.120 0.000 0.000 0.247 57 V C 3.084 179.137 176.094 -0.067 0.000 1.051 57 V CA 2.068 64.336 62.300 -0.052 0.000 1.018 57 V CB -1.348 30.444 31.823 -0.051 0.000 0.641 57 V HN 0.607 nan 8.190 nan 0.000 0.445 58 A N -0.085 122.675 122.820 -0.101 0.000 1.865 58 A HA -0.277 4.043 4.320 0.000 0.000 0.217 58 A C 2.442 179.978 177.584 -0.080 0.000 1.191 58 A CA 2.134 54.113 52.037 -0.097 0.000 0.623 58 A CB -0.654 18.271 19.000 -0.124 0.000 0.826 58 A HN 0.399 nan 8.150 nan 0.000 0.444 59 R N -0.231 120.230 120.500 -0.065 0.000 2.083 59 R HA -0.158 4.182 4.340 0.000 0.000 0.237 59 R C 2.376 178.670 176.300 -0.010 0.000 1.137 59 R CA 1.763 57.870 56.100 0.013 0.000 0.951 59 R CB -0.744 29.658 30.300 0.171 0.000 0.851 59 R HN 0.463 nan 8.270 nan 0.000 0.434 60 A N 1.388 124.203 122.820 -0.007 0.000 1.908 60 A HA -0.200 4.120 4.320 0.000 0.000 0.218 60 A C 2.147 179.683 177.584 -0.079 0.000 1.181 60 A CA 1.848 53.873 52.037 -0.020 0.000 0.627 60 A CB -0.377 18.622 19.000 -0.002 0.000 0.818 60 A HN 0.375 nan 8.150 nan 0.000 0.445 61 K N -0.986 119.351 120.400 -0.104 0.000 2.097 61 K HA -0.073 4.247 4.320 0.000 0.000 0.205 61 K C 1.985 178.345 176.600 -0.400 0.000 1.050 61 K CA 0.931 57.112 56.287 -0.176 0.000 0.938 61 K CB -0.409 32.022 32.500 -0.115 0.000 0.718 61 K HN 0.478 nan 8.250 nan 0.000 0.442 62 G N 1.096 109.720 108.800 -0.294 0.000 2.535 62 G HA2 -0.172 3.788 3.960 0.000 0.000 0.218 62 G HA3 -0.172 3.788 3.960 0.000 0.000 0.218 62 G C 1.311 176.004 174.900 -0.345 0.000 1.122 62 G CA 0.336 45.236 45.100 -0.332 0.000 0.769 62 G HN 0.122 nan 8.290 nan 0.000 0.549 63 L N -0.656 120.416 121.223 -0.252 0.000 2.418 63 L HA 0.097 4.437 4.340 0.000 0.000 0.218 63 L C 0.658 177.506 176.870 -0.036 0.000 1.125 63 L CA -0.033 54.751 54.840 -0.094 0.000 0.835 63 L CB -0.443 41.595 42.059 -0.035 0.000 0.953 63 L HN 0.322 nan 8.230 nan 0.000 0.454 64 H N 0.440 119.522 119.070 0.021 0.000 2.592 64 H HA -0.136 4.420 4.556 0.000 0.000 0.323 64 H C -0.075 175.266 175.328 0.022 0.000 1.117 64 H CA 0.413 56.473 56.048 0.019 0.000 1.120 64 H CB -1.899 27.872 29.762 0.015 0.000 1.561 64 H HN 0.293 nan 8.280 nan 0.000 0.409 65 L N 2.141 123.413 121.223 0.081 0.000 2.278 65 L HA 0.251 4.591 4.340 0.000 0.000 0.287 65 L C -1.531 175.380 176.870 0.069 0.000 1.072 65 L CA -1.715 53.167 54.840 0.070 0.000 0.819 65 L CB 0.700 42.789 42.059 0.050 0.000 1.176 65 L HN -0.064 nan 8.230 nan 0.000 0.435 66 P HA 0.095 nan 4.420 nan 0.000 0.265 66 P C 0.810 178.143 177.300 0.054 0.000 1.193 66 P CA 0.425 63.560 63.100 0.057 0.000 0.765 66 P CB 0.873 32.602 31.700 0.048 0.000 0.823 67 G N 1.286 110.118 108.800 0.053 0.000 2.176 67 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 67 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 67 G C -0.340 174.597 174.900 0.061 0.000 0.979 67 G CA -0.059 45.075 45.100 0.056 0.000 0.641 67 G HN 0.599 nan 8.290 nan 0.000 0.530 68 L N 2.208 123.465 121.223 0.057 0.000 2.287 68 L HA 0.800 5.140 4.340 0.000 0.000 0.287 68 L C -0.078 176.820 176.870 0.046 0.000 1.022 68 L CA -0.354 54.519 54.840 0.055 0.000 0.814 68 L CB 1.778 43.867 42.059 0.051 0.000 1.217 68 L HN 0.044 nan 8.230 nan 0.000 0.420 69 T N 4.903 119.485 114.554 0.047 0.000 2.756 69 T HA 0.479 4.829 4.350 0.000 0.000 0.290 69 T C -0.358 174.362 174.700 0.033 0.000 0.985 69 T CA -0.334 61.788 62.100 0.037 0.000 0.955 69 T CB 1.094 69.984 68.868 0.037 0.000 0.930 69 T HN 0.355 nan 8.240 nan 0.000 0.451 70 V N 4.747 124.673 119.914 0.020 0.000 2.432 70 V HA 0.401 4.521 4.120 0.000 0.000 0.275 70 V C 0.007 176.102 176.094 0.001 0.000 1.043 70 V CA -0.528 61.779 62.300 0.012 0.000 0.925 70 V CB 1.445 33.266 31.823 -0.003 0.000 0.985 70 V HN 0.656 nan 8.190 nan 0.000 0.466 71 V N 5.144 125.061 119.914 0.005 0.000 2.487 71 V HA 0.375 4.495 4.120 0.000 0.000 0.298 71 V C -0.080 175.998 176.094 -0.027 0.000 1.028 71 V CA -0.648 61.638 62.300 -0.023 0.000 0.860 71 V CB 1.656 33.472 31.823 -0.012 0.000 0.991 71 V HN 0.938 nan 8.190 nan 0.000 0.427 72 Q N 2.964 122.730 119.800 -0.056 0.000 2.294 72 Q HA 0.621 4.961 4.340 0.000 0.000 0.257 72 Q C 0.055 176.024 176.000 -0.052 0.000 0.955 72 Q CA 0.322 56.099 55.803 -0.043 0.000 0.936 72 Q CB 1.183 29.892 28.738 -0.047 0.000 1.188 72 Q HN 1.067 nan 8.270 nan 0.000 0.420 73 G N 2.824 111.630 108.800 0.010 0.000 2.316 73 G HA2 -0.010 3.950 3.960 0.000 0.000 0.296 73 G HA3 -0.010 3.950 3.960 0.000 0.000 0.296 73 G C -1.841 173.134 174.900 0.125 0.000 1.399 73 G CA -0.930 44.227 45.100 0.095 0.000 0.833 73 G HN 0.580 nan 8.290 nan 0.000 0.565 74 N N 0.212 119.032 118.700 0.199 0.000 2.455 74 N HA 0.318 5.058 4.740 0.000 0.000 0.280 74 N C 1.421 176.974 175.510 0.070 0.000 1.055 74 N CA -0.690 52.362 53.050 0.002 0.000 0.961 74 N CB 0.898 39.359 38.487 -0.044 0.000 1.121 74 N HN 0.492 nan 8.380 nan 0.000 0.476 75 F N 3.671 123.603 119.950 -0.030 0.000 2.664 75 F HA 0.061 4.588 4.527 0.000 0.000 0.297 75 F C 1.752 177.557 175.800 0.009 0.000 1.164 75 F CA 0.202 58.176 58.000 -0.044 0.000 1.472 75 F CB -0.718 38.086 39.000 -0.326 0.000 1.108 75 F HN 0.553 nan 8.300 nan 0.000 0.596 76 R N -0.394 120.253 120.500 0.245 0.000 2.323 76 R HA 0.002 4.342 4.340 0.000 0.000 0.198 76 R C 0.364 176.522 176.300 -0.236 0.000 0.988 76 R CA 0.945 57.067 56.100 0.037 0.000 1.041 76 R CB -0.963 29.257 30.300 -0.133 0.000 0.926 76 R HN 0.338 nan 8.270 nan 0.000 0.476 77 H N 0.044 119.113 119.070 -0.002 0.000 2.512 77 H HA 0.103 4.659 4.556 0.000 0.000 0.276 77 H C 1.108 176.257 175.328 -0.298 0.000 1.126 77 H CA -0.398 55.496 56.048 -0.257 0.000 1.060 77 H CB 0.749 30.162 29.762 -0.582 0.000 1.646 77 H HN 0.132 nan 8.280 nan 0.000 0.571 78 L N 1.490 122.752 121.223 0.065 0.000 1.997 78 L HA -0.219 4.122 4.340 0.000 0.000 0.216 78 L C 2.426 179.341 176.870 0.075 0.000 1.074 78 L CA 2.047 56.968 54.840 0.135 0.000 0.763 78 L CB -0.225 41.979 42.059 0.240 0.000 0.890 78 L HN 0.090 nan 8.230 nan 0.000 0.434 79 K N -0.998 119.423 120.400 0.035 0.000 2.057 79 K HA -0.226 4.094 4.320 0.000 0.000 0.207 79 K C 2.474 179.092 176.600 0.030 0.000 1.049 79 K CA 1.404 57.707 56.287 0.026 0.000 0.931 79 K CB -0.242 32.262 32.500 0.008 0.000 0.714 79 K HN 0.282 nan 8.250 nan 0.000 0.440 80 R N -0.252 120.247 120.500 -0.002 0.000 2.073 80 R HA -0.139 4.201 4.340 0.000 0.000 0.234 80 R C 2.156 178.519 176.300 0.105 0.000 1.134 80 R CA 1.681 57.786 56.100 0.008 0.000 0.952 80 R CB -0.290 29.974 30.300 -0.059 0.000 0.850 80 R HN 0.410 nan 8.270 nan 0.000 0.433 81 H N 0.518 119.637 119.070 0.083 0.000 2.423 81 H HA -0.055 4.501 4.556 0.000 0.000 0.297 81 H C 2.118 177.479 175.328 0.055 0.000 1.075 81 H CA 0.979 57.067 56.048 0.067 0.000 1.342 81 H CB -0.272 29.544 29.762 0.091 0.000 1.395 81 H HN 0.191 nan 8.280 nan 0.000 0.530 82 L N -0.129 121.198 121.223 0.173 0.000 2.093 82 L HA -0.088 4.252 4.340 0.000 0.000 0.208 82 L C 2.704 179.618 176.870 0.075 0.000 1.085 82 L CA 0.878 55.782 54.840 0.106 0.000 0.755 82 L CB -0.474 41.632 42.059 0.078 0.000 0.904 82 L HN 0.225 nan 8.230 nan 0.000 0.435 83 A N 0.110 122.973 122.820 0.070 0.000 1.933 83 A HA -0.166 4.154 4.320 0.000 0.000 0.218 83 A C 2.432 180.047 177.584 0.051 0.000 1.175 83 A CA 1.667 53.733 52.037 0.049 0.000 0.628 83 A CB -0.582 18.443 19.000 0.042 0.000 0.814 83 A HN 0.405 nan 8.150 nan 0.000 0.444 84 A N -0.863 122.001 122.820 0.072 0.000 2.119 84 A HA 0.214 4.534 4.320 0.000 0.000 0.217 84 A C 1.727 179.335 177.584 0.041 0.000 1.153 84 A CA 0.923 52.995 52.037 0.057 0.000 0.692 84 A CB -0.372 18.672 19.000 0.072 0.000 0.799 84 A HN 0.456 nan 8.150 nan 0.000 0.458 85 L N -1.244 120.007 121.223 0.046 0.000 2.628 85 L HA 0.258 4.598 4.340 0.000 0.000 0.229 85 L C 1.388 178.274 176.870 0.027 0.000 1.137 85 L CA 0.415 55.275 54.840 0.033 0.000 0.909 85 L CB -0.030 42.053 42.059 0.039 0.000 1.137 85 L HN 0.508 nan 8.230 nan 0.000 0.470 86 G N 0.844 109.660 108.800 0.026 0.000 2.182 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 86 G C -0.165 174.744 174.900 0.015 0.000 1.042 86 G CA 0.066 45.177 45.100 0.019 0.000 0.775 86 G HN 0.134 nan 8.290 nan 0.000 0.501 87 V N -0.343 119.583 119.914 0.020 0.000 2.487 87 V HA 0.490 4.610 4.120 0.000 0.000 0.298 87 V C 0.720 176.821 176.094 0.012 0.000 1.028 87 V CA -0.297 62.010 62.300 0.012 0.000 0.860 87 V CB 1.673 33.504 31.823 0.014 0.000 0.991 87 V HN 0.416 nan 8.190 nan 0.000 0.427 88 E N 2.728 122.929 120.200 0.001 0.000 2.434 88 E HA 0.262 4.612 4.350 0.000 0.000 0.207 88 E C 0.093 176.686 176.600 -0.011 0.000 0.929 88 E CA -0.154 56.246 56.400 -0.001 0.000 1.001 88 E CB 0.934 30.633 29.700 -0.002 0.000 1.016 88 E HN 0.363 nan 8.360 nan 0.000 0.502 89 R N 0.476 120.964 120.500 -0.020 0.000 2.725 89 R HA 0.415 4.755 4.340 0.000 0.000 0.277 89 R C -1.173 175.095 176.300 -0.053 0.000 0.987 89 R CA -0.804 55.276 56.100 -0.033 0.000 0.901 89 R CB 2.008 32.288 30.300 -0.034 0.000 1.207 89 R HN -0.017 nan 8.270 nan 0.000 0.463 90 V N -1.390 118.481 119.914 -0.071 0.000 3.078 90 V HA 0.567 4.687 4.120 0.000 0.000 0.311 90 V C -0.089 175.904 176.094 -0.168 0.000 1.138 90 V CA -0.648 61.577 62.300 -0.126 0.000 1.007 90 V CB 2.736 34.500 31.823 -0.098 0.000 1.045 90 V HN 0.717 nan 8.190 nan 0.000 0.432 91 D N 1.613 121.817 120.400 -0.325 0.000 2.323 91 D HA 0.297 4.937 4.640 0.000 0.000 0.209 91 D C 0.746 176.947 176.300 -0.164 0.000 0.973 91 D CA 1.725 55.539 54.000 -0.309 0.000 0.874 91 D CB 1.004 41.515 40.800 -0.481 0.000 0.930 91 D HN 1.047 nan 8.370 nan 0.000 0.521 92 G N 0.185 108.898 108.800 -0.146 0.000 2.616 92 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 92 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 92 G C -1.676 173.321 174.900 0.162 0.000 1.489 92 G CA -0.682 44.511 45.100 0.156 0.000 0.836 92 G HN 0.003 nan 8.290 nan 0.000 0.527 93 I N 0.660 121.311 120.570 0.134 0.000 2.569 93 I HA 0.497 4.667 4.170 0.000 0.000 0.290 93 I C -1.135 175.051 176.117 0.115 0.000 1.088 93 I CA -0.882 60.497 61.300 0.131 0.000 1.047 93 I CB 2.323 40.383 38.000 0.101 0.000 1.237 93 I HN 0.473 nan 8.210 nan 0.000 0.421 94 L N 6.260 127.544 121.223 0.103 0.000 2.362 94 L HA 0.964 5.304 4.340 0.000 0.000 0.271 94 L C -1.011 175.865 176.870 0.009 0.000 1.002 94 L CA -0.166 54.689 54.840 0.025 0.000 0.818 94 L CB 1.888 43.915 42.059 -0.055 0.000 1.298 94 L HN 0.687 nan 8.230 nan 0.000 0.420 95 A N 2.849 125.652 122.820 -0.029 0.000 2.402 95 A HA 0.580 4.901 4.320 0.000 0.000 0.291 95 A C -1.725 175.842 177.584 -0.028 0.000 1.051 95 A CA -0.449 51.536 52.037 -0.086 0.000 0.716 95 A CB 1.022 19.879 19.000 -0.238 0.000 1.223 95 A HN 0.661 nan 8.150 nan 0.000 0.425 96 D N 3.416 123.831 120.400 0.027 0.000 2.462 96 D HA 0.463 5.103 4.640 0.000 0.000 0.249 96 D C -0.275 176.150 176.300 0.208 0.000 1.117 96 D CA -0.140 53.952 54.000 0.153 0.000 0.900 96 D CB 0.204 41.090 40.800 0.142 0.000 1.039 96 D HN 0.458 nan 8.370 nan 0.000 0.516 97 L N 2.784 124.175 121.223 0.279 0.000 2.467 97 L HA 0.644 4.984 4.340 0.000 0.000 0.270 97 L C 1.442 178.388 176.870 0.126 0.000 1.205 97 L CA 0.351 55.331 54.840 0.232 0.000 0.828 97 L CB 0.565 42.762 42.059 0.229 0.000 1.101 97 L HN 0.649 nan 8.230 nan 0.000 0.479 98 G N 0.561 109.397 108.800 0.059 0.000 2.331 98 G HA2 0.122 4.082 3.960 0.000 0.000 0.402 98 G HA3 0.122 4.082 3.960 0.000 0.000 0.402 98 G C -0.963 173.903 174.900 -0.058 0.000 1.275 98 G CA -0.486 44.583 45.100 -0.051 0.000 1.003 98 G HN 0.757 nan 8.290 nan 0.000 0.500 99 V N -1.094 118.749 119.914 -0.119 0.000 3.134 99 V HA 0.885 5.005 4.120 0.000 0.000 0.313 99 V C 1.051 177.165 176.094 0.034 0.000 1.069 99 V CA 0.491 62.780 62.300 -0.019 0.000 1.048 99 V CB 1.096 32.677 31.823 -0.404 0.000 1.119 99 V HN 2.219 nan 8.190 nan 0.000 0.461 100 S N 1.108 116.856 115.700 0.081 0.000 2.686 100 S HA 0.269 4.739 4.470 0.000 0.000 0.270 100 S C 1.464 175.924 174.600 -0.233 0.000 1.194 100 S CA 0.087 58.158 58.200 -0.216 0.000 0.990 100 S CB 0.950 63.933 63.200 -0.361 0.000 1.029 100 S HN 1.630 nan 8.310 nan 0.000 0.560 101 S N 0.632 116.159 115.700 -0.288 0.000 2.359 101 S HA -0.167 4.303 4.470 0.000 0.000 0.224 101 S C 1.530 175.924 174.600 -0.343 0.000 1.035 101 S CA 1.295 59.276 58.200 -0.365 0.000 1.018 101 S CB -1.329 61.545 63.200 -0.543 0.000 0.876 101 S HN 0.675 nan 8.310 nan 0.000 0.448 102 F N 1.998 121.840 119.950 -0.179 0.000 2.134 102 F HA -0.033 4.495 4.527 0.000 0.000 0.299 102 F C 2.644 178.426 175.800 -0.029 0.000 1.097 102 F CA 1.665 59.594 58.000 -0.118 0.000 1.264 102 F CB -0.984 37.923 39.000 -0.155 0.000 1.001 102 F HN 0.306 nan 8.300 nan 0.000 0.479 103 H N -0.893 118.228 119.070 0.087 0.000 2.352 103 H HA -0.180 4.376 4.556 0.000 0.000 0.299 103 H C 1.989 177.291 175.328 -0.044 0.000 1.097 103 H CA 1.173 57.167 56.048 -0.090 0.000 1.311 103 H CB -0.116 29.243 29.762 -0.672 0.000 1.377 103 H HN 0.126 nan 8.280 nan 0.000 0.504 104 L N 0.189 121.420 121.223 0.014 0.000 2.202 104 L HA -0.068 4.272 4.340 0.000 0.000 0.205 104 L C 1.268 178.145 176.870 0.011 0.000 1.083 104 L CA 1.433 56.270 54.840 -0.006 0.000 0.790 104 L CB 0.099 42.107 42.059 -0.085 0.000 0.942 104 L HN 0.207 nan 8.230 nan 0.000 0.452 105 D N -1.259 119.135 120.400 -0.011 0.000 2.349 105 D HA -0.015 4.625 4.640 0.000 0.000 0.215 105 D C 0.107 176.432 176.300 0.042 0.000 1.016 105 D CA 0.359 54.353 54.000 -0.011 0.000 0.870 105 D CB 0.169 40.931 40.800 -0.064 0.000 0.917 105 D HN 0.186 nan 8.370 nan 0.000 0.524 106 D N 1.009 121.472 120.400 0.105 0.000 2.472 106 D HA 0.101 4.741 4.640 0.000 0.000 0.234 106 D C -1.495 174.888 176.300 0.139 0.000 1.088 106 D CA -2.283 51.796 54.000 0.132 0.000 0.882 106 D CB 1.712 42.628 40.800 0.192 0.000 1.037 106 D HN -0.113 nan 8.370 nan 0.000 0.520 107 P HA -0.207 nan 4.420 nan 0.000 0.218 107 P C 1.158 178.511 177.300 0.088 0.000 1.146 107 P CA 0.856 64.007 63.100 0.084 0.000 0.813 107 P CB 0.135 31.863 31.700 0.045 0.000 0.778 108 S N -0.577 115.174 115.700 0.084 0.000 2.469 108 S HA -0.081 4.389 4.470 0.000 0.000 0.238 108 S C 1.869 176.510 174.600 0.069 0.000 0.998 108 S CA 0.442 58.681 58.200 0.064 0.000 0.957 108 S CB -0.746 62.488 63.200 0.057 0.000 0.764 108 S HN 0.051 nan 8.310 nan 0.000 0.514 109 R N 1.111 121.690 120.500 0.132 0.000 2.299 109 R HA 0.195 4.535 4.340 0.000 0.000 0.197 109 R C 1.669 177.924 176.300 -0.075 0.000 0.971 109 R CA 0.592 56.772 56.100 0.133 0.000 1.030 109 R CB -1.369 29.193 30.300 0.438 0.000 0.932 109 R HN 0.656 nan 8.270 nan 0.000 0.477 110 G N 1.063 109.861 108.800 -0.003 0.000 2.221 110 G HA2 -0.284 3.676 3.960 0.000 0.000 0.265 110 G HA3 -0.284 3.676 3.960 0.000 0.000 0.265 110 G C 0.374 175.222 174.900 -0.087 0.000 1.041 110 G CA 0.232 45.299 45.100 -0.054 0.000 0.807 110 G HN 0.334 nan 8.290 nan 0.000 0.502 111 F N 0.639 120.658 119.950 0.116 0.000 2.619 111 F HA 0.333 4.860 4.527 0.000 0.000 0.293 111 F C 1.848 177.794 175.800 0.244 0.000 1.119 111 F CA 0.894 58.983 58.000 0.148 0.000 1.445 111 F CB 0.594 39.644 39.000 0.083 0.000 1.119 111 F HN 0.301 nan 8.300 nan 0.000 0.573 112 S N -0.194 115.686 115.700 0.299 0.000 2.457 112 S HA 0.145 4.615 4.470 0.000 0.000 0.289 112 S C 0.706 175.236 174.600 -0.117 0.000 1.163 112 S CA -0.647 57.571 58.200 0.030 0.000 1.078 112 S CB 0.368 63.519 63.200 -0.083 0.000 0.987 112 S HN 0.367 nan 8.310 nan 0.000 0.482 113 Y N 3.375 123.343 120.300 -0.553 0.000 2.561 113 Y HA 0.221 4.771 4.550 0.000 0.000 0.291 113 Y C 1.663 177.292 175.900 -0.452 0.000 1.141 113 Y CA 0.549 58.079 58.100 -0.950 0.000 1.303 113 Y CB -0.489 37.012 38.460 -1.598 0.000 1.015 113 Y HN 0.654 nan 8.280 nan 0.000 0.547 114 Q N 0.883 120.282 119.800 -0.669 0.000 2.349 114 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 114 Q C -0.100 175.779 176.000 -0.202 0.000 0.920 114 Q CA 0.525 56.074 55.803 -0.422 0.000 0.901 114 Q CB 0.406 28.835 28.738 -0.515 0.000 1.021 114 Q HN 0.344 nan 8.270 nan 0.000 0.519 115 K N 1.425 121.730 120.400 -0.158 0.000 2.235 115 K HA 0.226 4.546 4.320 0.000 0.000 0.266 115 K C -0.835 175.758 176.600 -0.012 0.000 0.980 115 K CA -0.372 55.875 56.287 -0.066 0.000 0.849 115 K CB 1.804 34.276 32.500 -0.046 0.000 1.098 115 K HN 0.012 nan 8.250 nan 0.000 0.445 116 E N 1.590 121.791 120.200 0.001 0.000 2.414 116 E HA 0.174 4.524 4.350 0.000 0.000 0.263 116 E C -0.253 176.367 176.600 0.033 0.000 1.000 116 E CA 0.121 56.535 56.400 0.024 0.000 0.914 116 E CB 0.584 30.296 29.700 0.019 0.000 0.948 116 E HN 0.797 nan 8.360 nan 0.000 0.444 117 G N 3.880 112.706 108.800 0.043 0.000 2.523 117 G HA2 0.307 4.267 3.960 0.000 0.000 0.291 117 G HA3 0.307 4.267 3.960 0.000 0.000 0.291 117 G C -3.079 171.837 174.900 0.026 0.000 1.450 117 G CA -1.089 44.032 45.100 0.036 0.000 0.790 117 G HN 0.357 nan 8.290 nan 0.000 0.496 118 P HA 0.338 nan 4.420 nan 0.000 0.275 118 P C 0.019 177.293 177.300 -0.043 0.000 1.228 118 P CA -0.408 62.684 63.100 -0.015 0.000 0.786 118 P CB 0.769 32.457 31.700 -0.021 0.000 0.927 119 L N 2.813 124.000 121.223 -0.060 0.000 2.536 119 L HA 0.045 4.385 4.340 0.000 0.000 0.282 119 L C 1.253 178.034 176.870 -0.149 0.000 1.174 119 L CA 0.580 55.349 54.840 -0.117 0.000 0.989 119 L CB -0.510 41.474 42.059 -0.125 0.000 1.311 119 L HN 0.476 nan 8.230 nan 0.000 0.455 120 D N 2.641 122.920 120.400 -0.200 0.000 3.032 120 D HA 0.058 4.698 4.640 0.000 0.000 0.280 120 D C 1.525 177.622 176.300 -0.339 0.000 1.381 120 D CA 0.421 54.291 54.000 -0.217 0.000 1.068 120 D CB 0.433 41.122 40.800 -0.185 0.000 1.148 120 D HN 0.486 nan 8.370 nan 0.000 0.401 121 M N -0.469 118.751 119.600 -0.632 0.000 2.907 121 M HA -0.248 4.232 4.480 0.000 0.000 0.186 121 M C -0.643 175.303 176.300 -0.589 0.000 0.631 121 M CA 0.528 55.237 55.300 -0.986 0.000 0.700 121 M CB -1.080 31.198 32.600 -0.538 0.000 2.523 121 M HN -0.002 nan 8.290 nan 0.000 0.323 122 R N 0.207 120.514 120.500 -0.320 0.000 2.308 122 R HA 0.396 4.736 4.340 0.000 0.000 0.305 122 R C 1.202 177.533 176.300 0.051 0.000 1.053 122 R CA -0.116 55.929 56.100 -0.092 0.000 0.957 122 R CB 0.571 30.834 30.300 -0.061 0.000 1.022 122 R HN 0.306 nan 8.270 nan 0.000 0.461 123 M N 0.660 120.313 119.600 0.088 0.000 2.288 123 M HA 0.038 4.518 4.480 0.000 0.000 0.266 123 M C 1.208 177.603 176.300 0.158 0.000 1.072 123 M CA 1.419 56.745 55.300 0.042 0.000 1.132 123 M CB 0.163 32.728 32.600 -0.057 0.000 1.386 123 M HN 0.839 nan 8.290 nan 0.000 0.432 124 G N -0.598 108.241 108.800 0.065 0.000 3.175 124 G HA2 0.554 4.514 3.960 0.000 0.000 0.153 124 G HA3 0.554 4.514 3.960 0.000 0.000 0.153 124 G C -0.105 174.811 174.900 0.026 0.000 1.216 124 G CA -0.599 44.529 45.100 0.046 0.000 0.943 124 G HN 0.236 nan 8.290 nan 0.000 0.611 125 L N 0.093 121.321 121.223 0.008 0.000 3.289 125 L HA 0.374 4.714 4.340 0.000 0.000 0.291 125 L C -0.237 176.629 176.870 -0.007 0.000 1.279 125 L CA -0.026 54.813 54.840 -0.001 0.000 1.025 125 L CB 1.053 43.111 42.059 -0.002 0.000 1.413 125 L HN 0.350 nan 8.230 nan 0.000 0.593 126 E N 1.223 121.417 120.200 -0.011 0.000 2.113 126 E HA 0.612 4.962 4.350 0.000 0.000 0.273 126 E C 0.281 176.864 176.600 -0.028 0.000 0.924 126 E CA 0.268 56.660 56.400 -0.013 0.000 0.764 126 E CB 1.190 30.887 29.700 -0.005 0.000 1.104 126 E HN 0.264 nan 8.360 nan 0.000 0.406 127 G N 3.942 112.726 108.800 -0.027 0.000 2.712 127 G HA2 -0.155 3.805 3.960 0.000 0.000 0.683 127 G HA3 -0.155 3.805 3.960 0.000 0.000 0.683 127 G C -2.422 172.458 174.900 -0.034 0.000 1.320 127 G CA -0.724 44.354 45.100 -0.037 0.000 0.847 127 G HN 0.574 nan 8.290 nan 0.000 0.553 128 P HA 0.404 nan 4.420 nan 0.000 0.272 128 P C 0.851 178.133 177.300 -0.030 0.000 1.223 128 P CA 0.438 63.526 63.100 -0.020 0.000 0.784 128 P CB 0.517 32.216 31.700 -0.001 0.000 0.923 129 T N -1.803 112.728 114.554 -0.039 0.000 2.816 129 T HA 0.400 4.750 4.350 0.000 0.000 0.282 129 T C 1.344 176.005 174.700 -0.064 0.000 0.993 129 T CA -0.106 61.955 62.100 -0.066 0.000 0.994 129 T CB 0.578 69.402 68.868 -0.074 0.000 1.025 129 T HN 0.306 nan 8.240 nan 0.000 0.529 130 A N 0.612 123.367 122.820 -0.108 0.000 1.972 130 A HA -0.063 4.257 4.320 0.000 0.000 0.219 130 A C 2.336 179.854 177.584 -0.110 0.000 1.169 130 A CA 1.506 53.471 52.037 -0.121 0.000 0.635 130 A CB -0.886 17.985 19.000 -0.214 0.000 0.810 130 A HN 0.865 nan 8.150 nan 0.000 0.446 131 K N 0.242 120.583 120.400 -0.100 0.000 2.032 131 K HA -0.213 4.107 4.320 0.000 0.000 0.209 131 K C 1.769 178.335 176.600 -0.056 0.000 1.048 131 K CA 2.133 58.374 56.287 -0.077 0.000 0.927 131 K CB -0.291 32.171 32.500 -0.063 0.000 0.712 131 K HN 0.677 nan 8.250 nan 0.000 0.441 132 E N -0.024 120.150 120.200 -0.042 0.000 2.106 132 E HA -0.118 4.232 4.350 0.000 0.000 0.192 132 E C 2.036 178.624 176.600 -0.020 0.000 0.984 132 E CA 1.003 57.388 56.400 -0.025 0.000 0.806 132 E CB 0.078 29.769 29.700 -0.014 0.000 0.750 132 E HN 0.055 nan 8.360 nan 0.000 0.458 133 V N 1.237 121.141 119.914 -0.017 0.000 2.261 133 V HA -0.235 3.885 4.120 0.000 0.000 0.246 133 V C 2.536 178.585 176.094 -0.075 0.000 1.047 133 V CA 1.832 64.121 62.300 -0.019 0.000 1.015 133 V CB -0.499 31.328 31.823 0.008 0.000 0.642 133 V HN 0.317 nan 8.190 nan 0.000 0.446 134 V N -1.410 118.449 119.914 -0.091 0.000 2.667 134 V HA -0.107 4.013 4.120 0.000 0.000 0.252 134 V C 1.865 177.914 176.094 -0.074 0.000 1.065 134 V CA 2.142 64.382 62.300 -0.100 0.000 1.083 134 V CB -0.884 30.873 31.823 -0.110 0.000 0.692 134 V HN 0.558 nan 8.190 nan 0.000 0.468 135 N N 0.767 119.432 118.700 -0.057 0.000 2.424 135 N HA 0.080 4.820 4.740 0.000 0.000 0.178 135 N C 1.817 177.305 175.510 -0.037 0.000 1.060 135 N CA 1.018 54.042 53.050 -0.043 0.000 0.901 135 N CB 0.184 38.650 38.487 -0.035 0.000 0.979 135 N HN 0.613 nan 8.380 nan 0.000 0.451 136 R N -0.338 120.140 120.500 -0.035 0.000 2.342 136 R HA 0.301 4.641 4.340 0.000 0.000 0.204 136 R C 0.463 176.746 176.300 -0.028 0.000 0.882 136 R CA -0.204 55.881 56.100 -0.025 0.000 1.041 136 R CB 0.612 30.905 30.300 -0.012 0.000 1.188 136 R HN -0.014 nan 8.270 nan 0.000 0.598 137 L N 3.737 124.934 121.223 -0.044 0.000 2.490 137 L HA 0.124 4.464 4.340 0.000 0.000 0.274 137 L C -2.057 174.783 176.870 -0.049 0.000 1.201 137 L CA -1.604 53.206 54.840 -0.050 0.000 0.869 137 L CB 0.238 42.236 42.059 -0.101 0.000 1.123 137 L HN -0.225 nan 8.230 nan 0.000 0.484 138 P HA -0.020 nan 4.420 nan 0.000 0.269 138 P C 0.548 177.826 177.300 -0.037 0.000 1.215 138 P CA -0.418 62.667 63.100 -0.025 0.000 0.780 138 P CB 0.676 32.371 31.700 -0.009 0.000 0.898 139 L N 2.305 123.508 121.223 -0.033 0.000 1.991 139 L HA -0.277 4.063 4.340 0.000 0.000 0.221 139 L C 2.103 178.960 176.870 -0.021 0.000 1.079 139 L CA 2.087 56.899 54.840 -0.046 0.000 0.778 139 L CB -0.882 41.161 42.059 -0.026 0.000 0.893 139 L HN 0.359 nan 8.230 nan 0.000 0.437 140 E N -0.189 120.023 120.200 0.019 0.000 2.070 140 E HA -0.284 4.066 4.350 0.000 0.000 0.197 140 E C 2.141 178.743 176.600 0.004 0.000 1.004 140 E CA 1.672 58.093 56.400 0.036 0.000 0.805 140 E CB -0.502 29.219 29.700 0.035 0.000 0.744 140 E HN 0.690 nan 8.360 nan 0.000 0.451 141 A N 1.062 123.871 122.820 -0.018 0.000 1.902 141 A HA -0.136 4.184 4.320 0.000 0.000 0.217 141 A C 2.431 179.956 177.584 -0.098 0.000 1.181 141 A CA 1.071 53.083 52.037 -0.043 0.000 0.623 141 A CB -0.694 18.282 19.000 -0.039 0.000 0.818 141 A HN 0.282 nan 8.150 nan 0.000 0.443 142 L N -0.766 120.392 121.223 -0.108 0.000 2.017 142 L HA -0.223 4.117 4.340 0.000 0.000 0.208 142 L C 3.042 179.843 176.870 -0.116 0.000 1.073 142 L CA 1.475 56.227 54.840 -0.146 0.000 0.745 142 L CB -0.501 41.479 42.059 -0.132 0.000 0.894 142 L HN 0.460 nan 8.230 nan 0.000 0.432 143 A N -0.256 122.522 122.820 -0.069 0.000 1.902 143 A HA -0.273 4.047 4.320 0.000 0.000 0.217 143 A C 2.370 179.943 177.584 -0.017 0.000 1.181 143 A CA 1.817 53.837 52.037 -0.028 0.000 0.623 143 A CB -0.620 18.410 19.000 0.051 0.000 0.818 143 A HN 0.447 nan 8.150 nan 0.000 0.443 144 R N -0.342 120.147 120.500 -0.018 0.000 2.081 144 R HA -0.094 4.246 4.340 0.000 0.000 0.235 144 R C 2.163 178.446 176.300 -0.029 0.000 1.131 144 R CA 1.589 57.683 56.100 -0.009 0.000 0.960 144 R CB -0.445 29.855 30.300 0.001 0.000 0.856 144 R HN 0.565 nan 8.270 nan 0.000 0.436 145 L N 0.999 122.170 121.223 -0.086 0.000 1.989 145 L HA -0.212 4.128 4.340 0.000 0.000 0.211 145 L C 2.214 179.036 176.870 -0.079 0.000 1.071 145 L CA 1.532 56.295 54.840 -0.128 0.000 0.749 145 L CB -0.268 41.584 42.059 -0.345 0.000 0.890 145 L HN 0.298 nan 8.230 nan 0.000 0.431 146 L N -0.485 120.688 121.223 -0.082 0.000 2.017 146 L HA -0.236 4.104 4.340 0.000 0.000 0.208 146 L C 2.870 179.727 176.870 -0.022 0.000 1.073 146 L CA 1.593 56.401 54.840 -0.052 0.000 0.745 146 L CB -0.687 41.339 42.059 -0.054 0.000 0.894 146 L HN 0.328 nan 8.230 nan 0.000 0.432 147 R N 0.509 121.002 120.500 -0.012 0.000 2.070 147 R HA -0.179 4.161 4.340 0.000 0.000 0.233 147 R C 2.197 178.504 176.300 0.011 0.000 1.137 147 R CA 1.788 57.890 56.100 0.004 0.000 0.945 147 R CB -0.101 30.208 30.300 0.014 0.000 0.845 147 R HN 0.377 nan 8.270 nan 0.000 0.430 148 E N 0.016 120.226 120.200 0.016 0.000 2.072 148 E HA -0.132 4.218 4.350 0.000 0.000 0.191 148 E C 1.907 178.531 176.600 0.040 0.000 0.985 148 E CA 1.269 57.689 56.400 0.032 0.000 0.801 148 E CB 0.098 29.824 29.700 0.043 0.000 0.750 148 E HN 0.380 nan 8.360 nan 0.000 0.452 149 L N -1.257 119.986 121.223 0.033 0.000 2.513 149 L HA 0.194 4.534 4.340 0.000 0.000 0.222 149 L C 1.996 178.865 176.870 -0.003 0.000 1.096 149 L CA 0.473 55.336 54.840 0.037 0.000 0.857 149 L CB 0.402 42.500 42.059 0.065 0.000 1.026 149 L HN 0.115 nan 8.230 nan 0.000 0.469 150 G N -1.401 107.394 108.800 -0.008 0.000 3.062 150 G HA2 0.067 4.027 3.960 0.000 0.000 0.228 150 G HA3 0.067 4.027 3.960 0.000 0.000 0.228 150 G C 0.448 175.341 174.900 -0.011 0.000 1.094 150 G CA -0.188 44.900 45.100 -0.020 0.000 0.782 150 G HN 0.365 nan 8.290 nan 0.000 0.541 151 E N 0.116 120.317 120.200 0.001 0.000 2.360 151 E HA -0.221 4.129 4.350 0.000 0.000 0.238 151 E C -0.157 176.442 176.600 -0.001 0.000 1.186 151 E CA 0.584 56.988 56.400 0.008 0.000 0.719 151 E CB -0.766 28.943 29.700 0.015 0.000 1.236 151 E HN 0.491 nan 8.360 nan 0.000 0.386 152 E N 0.886 121.083 120.200 -0.005 0.000 2.105 152 E HA 0.139 4.489 4.350 0.000 0.000 0.285 152 E C -1.763 174.835 176.600 -0.004 0.000 1.055 152 E CA -2.337 54.056 56.400 -0.011 0.000 0.843 152 E CB 0.912 30.603 29.700 -0.015 0.000 1.067 152 E HN -0.107 nan 8.360 nan 0.000 0.398 153 P HA -0.092 nan 4.420 nan 0.000 0.221 153 P C -0.025 177.280 177.300 0.009 0.000 1.150 153 P CA 1.038 64.138 63.100 -0.001 0.000 0.800 153 P CB 0.313 32.007 31.700 -0.010 0.000 0.787 154 Q N -0.998 118.804 119.800 0.002 0.000 2.286 154 Q HA 0.380 4.720 4.340 0.000 0.000 0.281 154 Q C 1.462 177.474 176.000 0.020 0.000 0.897 154 Q CA -0.343 55.470 55.803 0.016 0.000 1.023 154 Q CB 0.084 28.820 28.738 -0.003 0.000 1.151 154 Q HN 0.097 nan 8.270 nan 0.000 0.445 155 A N 0.290 123.126 122.820 0.026 0.000 1.892 155 A HA -0.271 4.049 4.320 0.000 0.000 0.218 155 A C 1.758 179.352 177.584 0.017 0.000 1.188 155 A CA 1.536 53.582 52.037 0.014 0.000 0.631 155 A CB -0.611 18.403 19.000 0.022 0.000 0.822 155 A HN 0.652 nan 8.150 nan 0.000 0.447 156 Y N 0.043 120.329 120.300 -0.024 0.000 2.200 156 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 156 Y C 2.563 178.451 175.900 -0.021 0.000 1.137 156 Y CA 2.148 60.235 58.100 -0.022 0.000 1.163 156 Y CB -0.283 38.166 38.460 -0.018 0.000 0.988 156 Y HN 0.301 nan 8.280 nan 0.000 0.518 157 R N 0.274 120.792 120.500 0.030 0.000 2.081 157 R HA -0.165 4.175 4.340 0.000 0.000 0.235 157 R C 2.122 178.343 176.300 -0.131 0.000 1.131 157 R CA 2.154 58.232 56.100 -0.036 0.000 0.960 157 R CB -0.443 29.885 30.300 0.047 0.000 0.856 157 R HN 0.493 nan 8.270 nan 0.000 0.436 158 I N 0.407 120.916 120.570 -0.101 0.000 2.252 158 I HA -0.190 3.980 4.170 0.000 0.000 0.245 158 I C 2.546 178.577 176.117 -0.143 0.000 1.102 158 I CA 1.122 62.365 61.300 -0.095 0.000 1.385 158 I CB -0.349 37.615 38.000 -0.060 0.000 1.064 158 I HN 0.268 nan 8.210 nan 0.000 0.414 159 A N 0.729 123.430 122.820 -0.197 0.000 1.908 159 A HA -0.254 4.066 4.320 0.000 0.000 0.218 159 A C 2.446 179.866 177.584 -0.274 0.000 1.181 159 A CA 1.766 53.670 52.037 -0.222 0.000 0.627 159 A CB -0.653 18.207 19.000 -0.233 0.000 0.818 159 A HN 0.336 nan 8.150 nan 0.000 0.445 160 R N -0.567 119.678 120.500 -0.424 0.000 2.075 160 R HA -0.077 4.263 4.340 0.000 0.000 0.232 160 R C 2.314 178.504 176.300 -0.184 0.000 1.126 160 R CA 1.305 57.187 56.100 -0.364 0.000 0.963 160 R CB -0.360 29.650 30.300 -0.483 0.000 0.858 160 R HN 0.460 nan 8.270 nan 0.000 0.435 161 A N 0.862 123.594 122.820 -0.148 0.000 1.933 161 A HA -0.122 4.198 4.320 0.000 0.000 0.218 161 A C 2.101 179.643 177.584 -0.070 0.000 1.175 161 A CA 1.191 53.178 52.037 -0.083 0.000 0.628 161 A CB -0.413 18.551 19.000 -0.060 0.000 0.814 161 A HN 0.335 nan 8.150 nan 0.000 0.444 162 I N -0.520 119.999 120.570 -0.085 0.000 2.252 162 I HA -0.196 3.974 4.170 0.000 0.000 0.245 162 I C 2.305 178.381 176.117 -0.068 0.000 1.102 162 I CA 1.010 62.269 61.300 -0.070 0.000 1.385 162 I CB -0.223 37.728 38.000 -0.082 0.000 1.064 162 I HN 0.153 nan 8.210 nan 0.000 0.414 163 V N 0.992 120.855 119.914 -0.086 0.000 2.358 163 V HA -0.274 3.846 4.120 0.000 0.000 0.246 163 V C 2.715 178.778 176.094 -0.052 0.000 1.047 163 V CA 1.908 64.166 62.300 -0.070 0.000 1.035 163 V CB -0.997 30.776 31.823 -0.083 0.000 0.658 163 V HN 0.480 nan 8.190 nan 0.000 0.452 164 A N 0.126 122.914 122.820 -0.053 0.000 1.883 164 A HA -0.159 4.161 4.320 0.000 0.000 0.217 164 A C 2.425 179.994 177.584 -0.026 0.000 1.186 164 A CA 2.303 54.319 52.037 -0.035 0.000 0.624 164 A CB -0.829 18.151 19.000 -0.033 0.000 0.822 164 A HN 0.571 nan 8.150 nan 0.000 0.444 165 A N 0.620 123.423 122.820 -0.027 0.000 1.898 165 A HA -0.154 4.166 4.320 0.000 0.000 0.216 165 A C 2.231 179.804 177.584 -0.018 0.000 1.181 165 A CA 1.708 53.734 52.037 -0.018 0.000 0.620 165 A CB -0.530 18.462 19.000 -0.014 0.000 0.819 165 A HN 0.718 nan 8.150 nan 0.000 0.442 166 R N -0.064 120.421 120.500 -0.025 0.000 2.148 166 R HA -0.042 4.298 4.340 0.000 0.000 0.227 166 R C 1.385 177.673 176.300 -0.020 0.000 1.103 166 R CA 1.568 57.653 56.100 -0.024 0.000 0.983 166 R CB -0.474 29.807 30.300 -0.033 0.000 0.874 166 R HN 0.563 nan 8.270 nan 0.000 0.451 167 E N 0.810 120.998 120.200 -0.020 0.000 2.274 167 E HA -0.102 4.248 4.350 0.000 0.000 0.194 167 E C 1.633 178.226 176.600 -0.011 0.000 0.996 167 E CA 0.747 57.138 56.400 -0.016 0.000 0.840 167 E CB 0.130 29.821 29.700 -0.016 0.000 0.772 167 E HN 0.391 nan 8.360 nan 0.000 0.491 168 K N 0.026 120.419 120.400 -0.011 0.000 2.044 168 K HA 0.099 4.419 4.320 0.000 0.000 0.204 168 K C 0.152 176.748 176.600 -0.006 0.000 1.045 168 K CA 0.896 57.179 56.287 -0.007 0.000 0.951 168 K CB 0.413 32.909 32.500 -0.006 0.000 0.738 168 K HN 0.031 nan 8.250 nan 0.000 0.443 169 A N 0.700 123.515 122.820 -0.008 0.000 2.605 169 A HA 0.452 4.772 4.320 0.000 0.000 0.294 169 A C -2.887 174.691 177.584 -0.009 0.000 1.062 169 A CA -1.301 50.732 52.037 -0.007 0.000 0.682 169 A CB 1.072 20.070 19.000 -0.003 0.000 1.278 169 A HN -0.063 nan 8.150 nan 0.000 0.410 170 P HA 0.236 nan 4.420 nan 0.000 0.264 170 P C -0.670 176.622 177.300 -0.013 0.000 1.183 170 P CA 0.380 63.472 63.100 -0.014 0.000 0.763 170 P CB 0.206 31.898 31.700 -0.013 0.000 0.807 171 I N 3.387 123.946 120.570 -0.018 0.000 2.337 171 I HA 0.089 4.259 4.170 0.000 0.000 0.291 171 I C 1.228 177.334 176.117 -0.019 0.000 1.046 171 I CA 0.425 61.716 61.300 -0.015 0.000 1.324 171 I CB 0.560 38.547 38.000 -0.022 0.000 1.409 171 I HN 0.466 nan 8.210 nan 0.000 0.494 172 E N 2.848 123.043 120.200 -0.008 0.000 2.399 172 E HA 0.045 4.395 4.350 0.000 0.000 0.205 172 E C 0.329 176.926 176.600 -0.006 0.000 0.906 172 E CA 0.213 56.606 56.400 -0.012 0.000 0.998 172 E CB 0.860 30.556 29.700 -0.007 0.000 1.002 172 E HN 0.749 nan 8.360 nan 0.000 0.501 173 T N -1.648 112.915 114.554 0.015 0.000 2.932 173 T HA 0.189 4.539 4.350 0.000 0.000 0.289 173 T C 1.361 176.110 174.700 0.081 0.000 1.039 173 T CA -0.173 61.948 62.100 0.035 0.000 1.024 173 T CB 1.684 70.575 68.868 0.039 0.000 1.090 173 T HN -0.029 nan 8.240 nan 0.000 0.496 174 T N -0.783 113.847 114.554 0.127 0.000 2.684 174 T HA -0.198 4.152 4.350 0.000 0.000 0.267 174 T C 2.094 176.966 174.700 0.287 0.000 1.036 174 T CA 2.128 64.412 62.100 0.306 0.000 1.148 174 T CB -1.691 67.376 68.868 0.332 0.000 0.863 174 T HN 0.892 nan 8.240 nan 0.000 0.436 175 T N 0.455 115.096 114.554 0.145 0.000 2.867 175 T HA -0.096 4.254 4.350 0.000 0.000 0.268 175 T C 2.093 176.856 174.700 0.105 0.000 1.057 175 T CA 1.107 63.267 62.100 0.100 0.000 1.136 175 T CB -0.540 68.359 68.868 0.051 0.000 0.874 175 T HN 0.524 nan 8.240 nan 0.000 0.466 176 Q N 0.300 120.157 119.800 0.095 0.000 2.079 176 Q HA 0.092 4.432 4.340 0.000 0.000 0.200 176 Q C 2.307 178.366 176.000 0.098 0.000 0.974 176 Q CA 1.056 56.904 55.803 0.076 0.000 0.840 176 Q CB -0.348 28.419 28.738 0.049 0.000 0.898 176 Q HN 0.378 nan 8.270 nan 0.000 0.430 177 L N 0.881 122.185 121.223 0.135 0.000 2.046 177 L HA -0.107 4.233 4.340 0.000 0.000 0.208 177 L C 2.172 179.184 176.870 0.236 0.000 1.077 177 L CA 2.093 57.027 54.840 0.156 0.000 0.747 177 L CB -0.875 41.268 42.059 0.140 0.000 0.896 177 L HN 0.132 nan 8.230 nan 0.000 0.432 178 A N -0.763 122.239 122.820 0.302 0.000 1.940 178 A HA -0.258 4.062 4.320 0.000 0.000 0.219 178 A C 2.261 179.953 177.584 0.181 0.000 1.176 178 A CA 1.815 53.985 52.037 0.223 0.000 0.631 178 A CB -0.690 18.357 19.000 0.079 0.000 0.814 178 A HN 0.573 nan 8.150 nan 0.000 0.446 179 E N 0.202 120.484 120.200 0.137 0.000 2.107 179 E HA -0.078 4.272 4.350 0.000 0.000 0.191 179 E C 1.665 178.311 176.600 0.077 0.000 0.982 179 E CA 1.137 57.600 56.400 0.105 0.000 0.809 179 E CB -0.412 29.336 29.700 0.079 0.000 0.756 179 E HN 0.627 nan 8.360 nan 0.000 0.459 180 I N -0.288 120.325 120.570 0.072 0.000 2.208 180 I HA -0.255 3.915 4.170 0.000 0.000 0.245 180 I C 2.128 178.266 176.117 0.034 0.000 1.097 180 I CA 0.883 62.208 61.300 0.042 0.000 1.363 180 I CB -0.158 37.861 38.000 0.032 0.000 1.051 180 I HN 0.055 nan 8.210 nan 0.000 0.413 181 V N 0.496 120.446 119.914 0.059 0.000 2.453 181 V HA -0.218 3.902 4.120 0.000 0.000 0.247 181 V C 2.589 178.683 176.094 0.000 0.000 1.048 181 V CA 1.546 63.866 62.300 0.034 0.000 1.049 181 V CB -0.758 31.107 31.823 0.070 0.000 0.672 181 V HN 0.388 nan 8.190 nan 0.000 0.457 182 R N 0.523 121.036 120.500 0.020 0.000 2.083 182 R HA -0.192 4.148 4.340 0.000 0.000 0.237 182 R C 2.397 178.678 176.300 -0.032 0.000 1.137 182 R CA 1.816 57.886 56.100 -0.049 0.000 0.951 182 R CB -0.189 30.119 30.300 0.012 0.000 0.851 182 R HN 0.458 nan 8.270 nan 0.000 0.434 183 K N -0.387 120.014 120.400 0.002 0.000 2.147 183 K HA -0.098 4.222 4.320 0.000 0.000 0.205 183 K C 1.959 178.555 176.600 -0.006 0.000 1.049 183 K CA 1.386 57.674 56.287 0.002 0.000 0.936 183 K CB -0.067 32.440 32.500 0.011 0.000 0.722 183 K HN 0.212 nan 8.250 nan 0.000 0.446 184 A N 0.470 123.282 122.820 -0.013 0.000 2.016 184 A HA -0.029 4.291 4.320 0.000 0.000 0.217 184 A C 2.114 179.684 177.584 -0.022 0.000 1.162 184 A CA 0.936 52.963 52.037 -0.017 0.000 0.662 184 A CB 0.066 19.051 19.000 -0.025 0.000 0.812 184 A HN 0.064 nan 8.150 nan 0.000 0.450 185 V N -1.702 118.188 119.914 -0.038 0.000 2.788 185 V HA 0.388 4.508 4.120 0.000 0.000 0.241 185 V C 1.668 177.735 176.094 -0.046 0.000 1.083 185 V CA 0.889 63.158 62.300 -0.052 0.000 1.103 185 V CB -0.986 30.783 31.823 -0.089 0.000 0.800 185 V HN 1.031 nan 8.190 nan 0.000 0.476 186 G N 0.638 109.409 108.800 -0.047 0.000 2.542 186 G HA2 -0.293 3.667 3.960 0.000 0.000 0.235 186 G HA3 -0.293 3.667 3.960 0.000 0.000 0.235 186 G C -0.303 174.594 174.900 -0.005 0.000 1.286 186 G CA 0.072 45.169 45.100 -0.005 0.000 0.904 186 G HN 0.479 nan 8.290 nan 0.000 0.577 187 F N 2.058 121.964 119.950 -0.073 0.000 2.563 187 F HA 0.655 5.182 4.527 0.000 0.000 0.363 187 F C 0.706 176.462 175.800 -0.073 0.000 1.123 187 F CA 0.470 58.426 58.000 -0.074 0.000 1.307 187 F CB 0.741 39.714 39.000 -0.044 0.000 1.115 187 F HN 0.700 nan 8.300 nan 0.000 0.592 188 R N 5.733 125.585 120.500 -1.079 0.000 2.515 188 R HA 0.277 4.617 4.340 0.000 0.000 0.291 188 R C 0.744 176.411 176.300 -1.055 0.000 1.046 188 R CA -0.646 54.895 56.100 -0.932 0.000 0.914 188 R CB 1.093 31.128 30.300 -0.443 0.000 1.191 188 R HN 0.869 nan 8.270 nan 0.000 0.435 189 R N 2.842 122.785 120.500 -0.929 0.000 2.070 189 R HA -0.102 4.238 4.340 0.000 0.000 0.233 189 R C 1.355 177.562 176.300 -0.154 0.000 1.137 189 R CA 2.107 57.980 56.100 -0.378 0.000 0.945 189 R CB -0.197 30.035 30.300 -0.113 0.000 0.845 189 R HN 0.720 nan 8.270 nan 0.000 0.430 190 A N -0.044 122.689 122.820 -0.145 0.000 1.917 190 A HA 0.018 4.338 4.320 0.000 0.000 0.219 190 A C 0.999 178.558 177.584 -0.041 0.000 1.182 190 A CA 1.847 53.844 52.037 -0.067 0.000 0.633 190 A CB -0.391 18.572 19.000 -0.062 0.000 0.819 190 A HN 0.586 nan 8.150 nan 0.000 0.448 191 G N -3.762 104.991 108.800 -0.077 0.000 2.466 191 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 191 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 191 G C -0.985 173.874 174.900 -0.068 0.000 1.460 191 G CA -0.232 44.855 45.100 -0.023 0.000 0.791 191 G HN 0.438 nan 8.290 nan 0.000 0.505 192 H N 1.794 120.789 119.070 -0.126 0.000 3.115 192 H HA 0.037 4.593 4.556 0.000 0.000 0.324 192 H C -0.962 174.192 175.328 -0.291 0.000 1.007 192 H CA 0.132 56.057 56.048 -0.204 0.000 1.385 192 H CB 1.688 31.293 29.762 -0.261 0.000 1.351 192 H HN 0.194 nan 8.280 nan 0.000 0.592 193 P HA -0.162 nan 4.420 nan 0.000 0.220 193 P C 0.805 178.016 177.300 -0.149 0.000 1.144 193 P CA 1.758 64.679 63.100 -0.299 0.000 0.800 193 P CB 0.011 31.517 31.700 -0.324 0.000 0.772 194 A N -0.485 122.314 122.820 -0.035 0.000 2.178 194 A HA 0.004 4.324 4.320 0.000 0.000 0.211 194 A C 2.318 179.773 177.584 -0.214 0.000 1.157 194 A CA 0.140 52.126 52.037 -0.085 0.000 0.780 194 A CB -0.713 18.195 19.000 -0.153 0.000 0.828 194 A HN 0.049 nan 8.150 nan 0.000 0.476 195 R N 0.447 120.714 120.500 -0.388 0.000 2.080 195 R HA -0.156 4.184 4.340 0.000 0.000 0.236 195 R C 1.931 178.237 176.300 0.010 0.000 1.137 195 R CA 1.885 57.854 56.100 -0.218 0.000 0.943 195 R CB -0.304 29.912 30.300 -0.141 0.000 0.846 195 R HN 0.455 nan 8.270 nan 0.000 0.431 196 K N -0.285 120.108 120.400 -0.011 0.000 2.057 196 K HA -0.078 4.242 4.320 0.000 0.000 0.207 196 K C 2.193 178.820 176.600 0.045 0.000 1.049 196 K CA 1.681 57.974 56.287 0.011 0.000 0.931 196 K CB -0.148 32.343 32.500 -0.016 0.000 0.714 196 K HN 0.154 nan 8.250 nan 0.000 0.440 197 T N 1.003 115.601 114.554 0.073 0.000 2.708 197 T HA -0.124 4.226 4.350 0.000 0.000 0.266 197 T C 1.544 176.311 174.700 0.113 0.000 1.037 197 T CA 1.300 63.447 62.100 0.078 0.000 1.146 197 T CB -0.270 68.658 68.868 0.100 0.000 0.865 197 T HN 0.059 nan 8.240 nan 0.000 0.435 198 F N 1.458 121.404 119.950 -0.007 0.000 2.171 198 F HA -0.058 4.469 4.527 0.000 0.000 0.300 198 F C 2.690 178.518 175.800 0.047 0.000 1.090 198 F CA 0.898 58.925 58.000 0.044 0.000 1.293 198 F CB -0.641 38.435 39.000 0.126 0.000 1.013 198 F HN 0.190 nan 8.300 nan 0.000 0.486 199 Q N 0.142 120.057 119.800 0.192 0.000 2.084 199 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 199 Q C 2.346 178.359 176.000 0.023 0.000 0.978 199 Q CA 1.605 57.455 55.803 0.079 0.000 0.844 199 Q CB -0.252 28.478 28.738 -0.014 0.000 0.898 199 Q HN 0.356 nan 8.270 nan 0.000 0.426 200 A N 0.837 123.663 122.820 0.010 0.000 1.902 200 A HA -0.142 4.178 4.320 0.000 0.000 0.217 200 A C 2.071 179.668 177.584 0.022 0.000 1.181 200 A CA 1.133 53.172 52.037 0.003 0.000 0.623 200 A CB -0.670 18.317 19.000 -0.022 0.000 0.818 200 A HN 0.447 nan 8.150 nan 0.000 0.443 201 L N -1.220 119.987 121.223 -0.026 0.000 2.093 201 L HA -0.149 4.191 4.340 0.000 0.000 0.208 201 L C 2.807 179.690 176.870 0.021 0.000 1.085 201 L CA 1.537 56.351 54.840 -0.043 0.000 0.755 201 L CB -0.425 41.521 42.059 -0.188 0.000 0.904 201 L HN 0.448 nan 8.230 nan 0.000 0.435 202 R N 0.695 121.214 120.500 0.032 0.000 2.073 202 R HA -0.162 4.178 4.340 0.000 0.000 0.234 202 R C 2.313 178.674 176.300 0.101 0.000 1.134 202 R CA 1.540 57.692 56.100 0.087 0.000 0.952 202 R CB -0.232 30.179 30.300 0.185 0.000 0.850 202 R HN 0.288 nan 8.270 nan 0.000 0.433 203 I N -0.176 120.457 120.570 0.105 0.000 2.226 203 I HA -0.303 3.867 4.170 0.000 0.000 0.245 203 I C 2.172 178.358 176.117 0.115 0.000 1.100 203 I CA 1.259 62.628 61.300 0.115 0.000 1.374 203 I CB -0.345 37.722 38.000 0.112 0.000 1.057 203 I HN 0.262 nan 8.210 nan 0.000 0.413 204 Y N 1.007 121.306 120.300 -0.001 0.000 2.133 204 Y HA -0.204 4.346 4.550 0.000 0.000 0.287 204 Y C 2.474 178.362 175.900 -0.020 0.000 1.134 204 Y CA 1.563 59.656 58.100 -0.011 0.000 1.133 204 Y CB -0.315 38.129 38.460 -0.027 0.000 0.987 204 Y HN -0.167 nan 8.280 nan 0.000 0.502 205 V N 1.111 121.076 119.914 0.085 0.000 2.392 205 V HA -0.313 3.807 4.120 0.000 0.000 0.249 205 V C 1.414 177.461 176.094 -0.078 0.000 1.059 205 V CA 2.281 64.570 62.300 -0.018 0.000 1.051 205 V CB -0.533 31.284 31.823 -0.010 0.000 0.658 205 V HN 0.516 nan 8.190 nan 0.000 0.455 206 N N -0.639 118.034 118.700 -0.045 0.000 2.236 206 N HA 0.022 4.762 4.740 0.000 0.000 0.196 206 N C 0.431 175.901 175.510 -0.067 0.000 1.114 206 N CA 0.390 53.410 53.050 -0.050 0.000 0.859 206 N CB 0.201 38.679 38.487 -0.014 0.000 0.982 206 N HN 0.449 nan 8.380 nan 0.000 0.493 207 D N 1.835 122.181 120.400 -0.090 0.000 2.692 207 D HA -0.188 4.452 4.640 0.000 0.000 0.233 207 D C 0.842 177.134 176.300 -0.012 0.000 1.172 207 D CA 0.601 54.552 54.000 -0.081 0.000 0.636 207 D CB -0.764 39.971 40.800 -0.109 0.000 1.028 207 D HN 0.383 nan 8.370 nan 0.000 0.419 208 E N -0.750 119.468 120.200 0.031 0.000 2.118 208 E HA -0.204 4.146 4.350 0.000 0.000 0.195 208 E C 1.847 178.520 176.600 0.122 0.000 0.992 208 E CA 0.845 57.293 56.400 0.080 0.000 0.804 208 E CB 0.064 29.842 29.700 0.131 0.000 0.741 208 E HN 0.345 nan 8.360 nan 0.000 0.458 209 L N 1.447 122.737 121.223 0.113 0.000 2.072 209 L HA -0.116 4.224 4.340 0.000 0.000 0.205 209 L C 1.867 178.788 176.870 0.086 0.000 1.079 209 L CA 1.438 56.345 54.840 0.112 0.000 0.752 209 L CB -0.793 41.334 42.059 0.112 0.000 0.906 209 L HN 0.102 nan 8.230 nan 0.000 0.436 210 N N -0.277 118.460 118.700 0.061 0.000 2.216 210 N HA -0.087 4.653 4.740 0.000 0.000 0.183 210 N C 1.843 177.388 175.510 0.058 0.000 1.017 210 N CA 1.335 54.411 53.050 0.043 0.000 0.861 210 N CB -0.125 38.373 38.487 0.017 0.000 0.986 210 N HN 0.307 nan 8.380 nan 0.000 0.428 211 A N 1.463 124.329 122.820 0.077 0.000 1.908 211 A HA -0.131 4.189 4.320 0.000 0.000 0.218 211 A C 2.247 180.021 177.584 0.316 0.000 1.181 211 A CA 1.071 53.191 52.037 0.138 0.000 0.627 211 A CB -0.736 18.306 19.000 0.071 0.000 0.818 211 A HN 0.237 nan 8.150 nan 0.000 0.445 212 L N -0.136 121.266 121.223 0.297 0.000 2.017 212 L HA -0.145 4.195 4.340 0.000 0.000 0.208 212 L C 2.213 179.106 176.870 0.037 0.000 1.073 212 L CA 2.396 57.369 54.840 0.222 0.000 0.745 212 L CB -0.601 41.552 42.059 0.158 0.000 0.894 212 L HN 0.359 nan 8.230 nan 0.000 0.432 213 K N -0.471 119.932 120.400 0.005 0.000 2.103 213 K HA -0.198 4.123 4.320 0.000 0.000 0.207 213 K C 1.986 178.508 176.600 -0.130 0.000 1.048 213 K CA 1.941 58.178 56.287 -0.084 0.000 0.930 213 K CB -0.188 32.311 32.500 -0.002 0.000 0.716 213 K HN 0.487 nan 8.250 nan 0.000 0.444 214 E N 0.119 120.295 120.200 -0.039 0.000 2.047 214 E HA -0.177 4.173 4.350 0.000 0.000 0.191 214 E C 1.816 178.365 176.600 -0.085 0.000 0.987 214 E CA 1.050 57.423 56.400 -0.045 0.000 0.799 214 E CB -0.170 29.525 29.700 -0.008 0.000 0.752 214 E HN 0.253 nan 8.360 nan 0.000 0.449 215 F N 1.737 121.587 119.950 -0.167 0.000 2.095 215 F HA -0.199 4.328 4.527 0.000 0.000 0.298 215 F C 1.788 177.366 175.800 -0.370 0.000 1.104 215 F CA 1.360 59.203 58.000 -0.261 0.000 1.232 215 F CB -0.333 38.351 39.000 -0.526 0.000 0.987 215 F HN -0.090 nan 8.300 nan 0.000 0.475 216 L N 0.714 121.385 121.223 -0.920 0.000 2.012 216 L HA -0.246 4.095 4.340 0.000 0.000 0.210 216 L C 2.698 178.944 176.870 -1.040 0.000 1.073 216 L CA 2.153 56.200 54.840 -1.321 0.000 0.748 216 L CB -1.148 39.925 42.059 -1.642 0.000 0.891 216 L HN 0.383 nan 8.230 nan 0.000 0.431 217 E N -0.176 119.648 120.200 -0.626 0.000 2.150 217 E HA -0.254 4.096 4.350 0.000 0.000 0.193 217 E C 2.005 178.524 176.600 -0.134 0.000 0.985 217 E CA 0.932 57.252 56.400 -0.133 0.000 0.814 217 E CB -0.251 29.457 29.700 0.013 0.000 0.752 217 E HN 0.583 nan 8.360 nan 0.000 0.466 218 Q N 0.576 120.243 119.800 -0.222 0.000 2.137 218 Q HA 0.005 4.345 4.340 0.000 0.000 0.198 218 Q C 2.286 178.167 176.000 -0.199 0.000 0.960 218 Q CA 1.198 56.910 55.803 -0.153 0.000 0.847 218 Q CB -0.068 28.608 28.738 -0.104 0.000 0.915 218 Q HN 0.431 nan 8.270 nan 0.000 0.448 219 A N 1.159 123.735 122.820 -0.407 0.000 1.877 219 A HA -0.137 4.184 4.320 0.000 0.000 0.216 219 A C 2.289 179.756 177.584 -0.195 0.000 1.186 219 A CA 1.606 53.408 52.037 -0.392 0.000 0.620 219 A CB -0.824 17.686 19.000 -0.817 0.000 0.822 219 A HN 0.391 nan 8.150 nan 0.000 0.443 220 A N -0.395 122.347 122.820 -0.131 0.000 1.902 220 A HA -0.202 4.118 4.320 0.000 0.000 0.217 220 A C 2.044 179.615 177.584 -0.021 0.000 1.181 220 A CA 1.873 53.908 52.037 -0.003 0.000 0.623 220 A CB -0.566 18.523 19.000 0.148 0.000 0.818 220 A HN 0.687 nan 8.150 nan 0.000 0.443 221 E N 0.045 120.227 120.200 -0.030 0.000 2.051 221 E HA -0.156 4.194 4.350 0.000 0.000 0.192 221 E C 1.799 178.381 176.600 -0.030 0.000 0.991 221 E CA 1.953 58.338 56.400 -0.025 0.000 0.799 221 E CB -0.174 29.512 29.700 -0.023 0.000 0.748 221 E HN 0.564 nan 8.360 nan 0.000 0.449 222 V N -0.287 119.603 119.914 -0.041 0.000 3.573 222 V HA 0.155 4.275 4.120 0.000 0.000 0.270 222 V C 1.014 177.087 176.094 -0.036 0.000 1.221 222 V CA 0.136 62.417 62.300 -0.032 0.000 1.163 222 V CB -0.609 31.200 31.823 -0.024 0.000 0.847 222 V HN 0.052 nan 8.190 nan 0.000 0.468 223 L N 2.307 123.506 121.223 -0.039 0.000 2.410 223 L HA 0.514 4.854 4.340 0.000 0.000 0.273 223 L C 1.059 177.909 176.870 -0.034 0.000 1.152 223 L CA 0.313 55.131 54.840 -0.037 0.000 0.855 223 L CB 0.676 42.718 42.059 -0.029 0.000 1.129 223 L HN 0.401 nan 8.230 nan 0.000 0.463 224 A N 6.327 129.122 122.820 -0.042 0.000 2.346 224 A HA 0.429 4.749 4.320 0.000 0.000 0.252 224 A C -2.254 175.315 177.584 -0.025 0.000 1.089 224 A CA -1.216 50.800 52.037 -0.036 0.000 0.797 224 A CB -0.369 18.602 19.000 -0.048 0.000 1.047 224 A HN 0.496 nan 8.150 nan 0.000 0.494 225 P HA 0.216 nan 4.420 nan 0.000 0.262 225 P C 0.952 178.247 177.300 -0.009 0.000 1.182 225 P CA 2.012 65.104 63.100 -0.014 0.000 0.761 225 P CB 0.452 32.145 31.700 -0.012 0.000 0.795 226 G N 2.047 110.843 108.800 -0.006 0.000 2.179 226 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 226 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 226 G C 0.661 175.567 174.900 0.010 0.000 0.977 226 G CA -0.115 44.986 45.100 0.002 0.000 0.641 226 G HN 0.893 nan 8.290 nan 0.000 0.533 227 G N -0.220 108.583 108.800 0.004 0.000 2.527 227 G HA2 0.513 4.473 3.960 0.000 0.000 0.248 227 G HA3 0.513 4.473 3.960 0.000 0.000 0.248 227 G C 0.103 175.016 174.900 0.023 0.000 1.231 227 G CA -0.415 44.693 45.100 0.015 0.000 0.838 227 G HN 0.379 nan 8.290 nan 0.000 0.570 228 R N 0.722 121.251 120.500 0.047 0.000 2.460 228 R HA 0.356 4.696 4.340 0.000 0.000 0.303 228 R C -0.823 175.501 176.300 0.040 0.000 0.968 228 R CA -0.830 55.294 56.100 0.040 0.000 0.889 228 R CB 2.082 32.410 30.300 0.046 0.000 1.123 228 R HN 0.404 nan 8.270 nan 0.000 0.455 229 L N 3.302 124.539 121.223 0.023 0.000 2.287 229 L HA 0.447 4.788 4.340 0.000 0.000 0.287 229 L C -1.068 175.814 176.870 0.020 0.000 1.022 229 L CA -0.819 54.031 54.840 0.017 0.000 0.814 229 L CB 1.599 43.657 42.059 -0.002 0.000 1.217 229 L HN 0.253 nan 8.230 nan 0.000 0.420 230 V N 5.837 125.765 119.914 0.023 0.000 2.444 230 V HA 0.482 4.602 4.120 0.000 0.000 0.294 230 V C -0.335 175.758 176.094 -0.002 0.000 1.022 230 V CA -0.563 61.736 62.300 -0.001 0.000 0.850 230 V CB 2.054 33.861 31.823 -0.027 0.000 0.992 230 V HN 0.479 nan 8.190 nan 0.000 0.426 231 V N 6.166 126.075 119.914 -0.009 0.000 2.588 231 V HA 0.549 4.669 4.120 0.000 0.000 0.304 231 V C -0.445 175.618 176.094 -0.052 0.000 1.042 231 V CA -0.482 61.812 62.300 -0.010 0.000 0.877 231 V CB 2.233 34.068 31.823 0.019 0.000 0.996 231 V HN 0.716 nan 8.190 nan 0.000 0.425 232 I N 4.056 124.592 120.570 -0.058 0.000 2.354 232 I HA 0.701 4.871 4.170 0.000 0.000 0.286 232 I C 0.409 176.407 176.117 -0.199 0.000 1.007 232 I CA -0.338 60.867 61.300 -0.158 0.000 1.167 232 I CB 1.572 39.513 38.000 -0.097 0.000 1.320 232 I HN 0.700 nan 8.210 nan 0.000 0.458 233 A N 5.376 128.006 122.820 -0.317 0.000 2.312 233 A HA 0.748 5.068 4.320 0.000 0.000 0.328 233 A C -0.309 176.982 177.584 -0.488 0.000 1.158 233 A CA -0.230 51.665 52.037 -0.236 0.000 0.821 233 A CB 0.501 19.408 19.000 -0.154 0.000 1.170 233 A HN 0.712 nan 8.150 nan 0.000 0.490 234 F N -0.553 119.363 119.950 -0.056 0.000 2.767 234 F HA 0.189 4.716 4.527 0.000 0.000 0.323 234 F C 0.649 176.500 175.800 0.085 0.000 1.091 234 F CA 0.277 58.287 58.000 0.017 0.000 1.192 234 F CB 0.357 39.385 39.000 0.047 0.000 1.056 234 F HN 0.795 nan 8.300 nan 0.000 0.571 235 H N -3.876 115.304 119.070 0.182 0.000 2.865 235 H HA 0.526 5.082 4.556 0.000 0.000 0.372 235 H C 0.746 176.125 175.328 0.085 0.000 1.173 235 H CA -0.977 55.148 56.048 0.128 0.000 1.147 235 H CB 0.760 30.602 29.762 0.134 0.000 1.805 235 H HN -0.224 nan 8.280 nan 0.000 0.553 236 S N 0.461 116.341 115.700 0.301 0.000 2.372 236 S HA -0.173 4.297 4.470 0.000 0.000 0.227 236 S C 1.788 176.510 174.600 0.202 0.000 1.044 236 S CA 1.790 60.105 58.200 0.191 0.000 1.050 236 S CB -0.243 63.043 63.200 0.143 0.000 0.901 236 S HN 0.541 nan 8.310 nan 0.000 0.447 237 L N 1.907 123.361 121.223 0.385 0.000 2.046 237 L HA -0.112 4.228 4.340 0.000 0.000 0.208 237 L C 2.538 179.500 176.870 0.152 0.000 1.077 237 L CA 1.859 56.868 54.840 0.282 0.000 0.747 237 L CB -1.019 41.249 42.059 0.348 0.000 0.896 237 L HN 0.540 nan 8.230 nan 0.000 0.432 238 E N -1.485 118.664 120.200 -0.085 0.000 2.112 238 E HA -0.237 4.113 4.350 0.000 0.000 0.190 238 E C 1.623 178.165 176.600 -0.096 0.000 0.979 238 E CA 1.213 57.511 56.400 -0.170 0.000 0.814 238 E CB -0.482 28.969 29.700 -0.415 0.000 0.762 238 E HN 0.435 nan 8.360 nan 0.000 0.460 239 D N 1.143 121.481 120.400 -0.104 0.000 2.178 239 D HA -0.180 4.460 4.640 0.000 0.000 0.201 239 D C 2.174 178.473 176.300 -0.003 0.000 0.980 239 D CA 1.167 55.136 54.000 -0.052 0.000 0.842 239 D CB -0.001 40.771 40.800 -0.047 0.000 0.948 239 D HN 0.142 nan 8.370 nan 0.000 0.472 240 R N -0.451 120.062 120.500 0.022 0.000 2.073 240 R HA -0.056 4.284 4.340 0.000 0.000 0.229 240 R C 2.097 178.427 176.300 0.050 0.000 1.120 240 R CA 0.966 57.090 56.100 0.039 0.000 0.967 240 R CB -0.176 30.156 30.300 0.053 0.000 0.862 240 R HN 0.083 nan 8.270 nan 0.000 0.436 241 V N 0.224 120.171 119.914 0.054 0.000 2.295 241 V HA -0.241 3.879 4.120 0.000 0.000 0.246 241 V C 2.309 178.459 176.094 0.092 0.000 1.049 241 V CA 1.741 64.084 62.300 0.071 0.000 1.024 241 V CB -0.242 31.617 31.823 0.061 0.000 0.648 241 V HN 0.197 nan 8.190 nan 0.000 0.447 242 V N 0.022 119.972 119.914 0.060 0.000 2.295 242 V HA -0.313 3.807 4.120 0.000 0.000 0.246 242 V C 2.402 178.562 176.094 0.110 0.000 1.049 242 V CA 2.480 64.830 62.300 0.082 0.000 1.024 242 V CB -0.730 31.109 31.823 0.027 0.000 0.648 242 V HN 0.586 nan 8.190 nan 0.000 0.447 243 K N 0.129 120.564 120.400 0.058 0.000 2.032 243 K HA -0.216 4.104 4.320 0.000 0.000 0.209 243 K C 2.407 179.031 176.600 0.040 0.000 1.048 243 K CA 1.693 58.003 56.287 0.038 0.000 0.927 243 K CB -0.170 32.341 32.500 0.019 0.000 0.712 243 K HN 0.346 nan 8.250 nan 0.000 0.441 244 R N -0.407 120.126 120.500 0.054 0.000 2.081 244 R HA -0.142 4.198 4.340 0.000 0.000 0.235 244 R C 2.391 178.710 176.300 0.032 0.000 1.131 244 R CA 1.566 57.688 56.100 0.037 0.000 0.960 244 R CB -0.632 29.698 30.300 0.050 0.000 0.856 244 R HN 0.286 nan 8.270 nan 0.000 0.436 245 F N 1.821 121.757 119.950 -0.025 0.000 2.069 245 F HA -0.244 4.283 4.527 0.000 0.000 0.298 245 F C 1.982 177.755 175.800 -0.045 0.000 1.113 245 F CA 1.374 59.351 58.000 -0.037 0.000 1.214 245 F CB -0.322 38.649 39.000 -0.049 0.000 0.978 245 F HN -0.134 nan 8.300 nan 0.000 0.474 246 L N 1.507 122.674 121.223 -0.095 0.000 2.012 246 L HA -0.215 4.125 4.340 0.000 0.000 0.210 246 L C 2.766 179.492 176.870 -0.240 0.000 1.073 246 L CA 2.385 57.115 54.840 -0.184 0.000 0.748 246 L CB -1.324 40.740 42.059 0.009 0.000 0.891 246 L HN 0.336 nan 8.230 nan 0.000 0.431 247 R N -1.178 119.232 120.500 -0.149 0.000 2.189 247 R HA -0.073 4.268 4.340 0.000 0.000 0.218 247 R C 1.369 177.573 176.300 -0.159 0.000 1.074 247 R CA 1.054 57.079 56.100 -0.125 0.000 0.991 247 R CB -0.348 29.910 30.300 -0.071 0.000 0.883 247 R HN 0.286 nan 8.270 nan 0.000 0.457 248 E N 1.189 121.259 120.200 -0.215 0.000 2.447 248 E HA -0.021 4.329 4.350 0.000 0.000 0.195 248 E C 1.891 178.318 176.600 -0.289 0.000 1.028 248 E CA 0.930 57.209 56.400 -0.202 0.000 0.876 248 E CB 0.625 30.235 29.700 -0.150 0.000 0.885 248 E HN 0.496 nan 8.360 nan 0.000 0.500 249 S N -0.341 115.070 115.700 -0.483 0.000 2.383 249 S HA -0.023 4.447 4.470 0.000 0.000 0.227 249 S C 1.797 176.229 174.600 -0.280 0.000 1.026 249 S CA 1.399 59.269 58.200 -0.550 0.000 0.981 249 S CB -0.057 62.611 63.200 -0.887 0.000 0.818 249 S HN 0.281 nan 8.310 nan 0.000 0.472 250 G N 0.580 109.253 108.800 -0.213 0.000 2.195 250 G HA2 -0.176 3.784 3.960 0.000 0.000 0.224 250 G HA3 -0.176 3.784 3.960 0.000 0.000 0.224 250 G C 0.034 174.867 174.900 -0.111 0.000 0.990 250 G CA 0.065 45.086 45.100 -0.132 0.000 0.639 250 G HN 0.524 nan 8.290 nan 0.000 0.514 251 L N 0.586 121.728 121.223 -0.135 0.000 2.476 251 L HA 0.378 4.718 4.340 0.000 0.000 0.264 251 L C 1.038 177.864 176.870 -0.074 0.000 1.224 251 L CA -0.413 54.373 54.840 -0.089 0.000 0.821 251 L CB 0.407 42.418 42.059 -0.081 0.000 1.101 251 L HN -0.051 nan 8.230 nan 0.000 0.488 252 K N 1.816 122.187 120.400 -0.049 0.000 2.284 252 K HA 0.196 4.516 4.320 0.000 0.000 0.287 252 K C -1.090 175.489 176.600 -0.035 0.000 1.081 252 K CA -0.371 55.892 56.287 -0.039 0.000 0.910 252 K CB 0.813 33.297 32.500 -0.028 0.000 1.088 252 K HN 0.272 nan 8.250 nan 0.000 0.478 253 V N 7.590 127.480 119.914 -0.040 0.000 2.446 253 V HA 0.007 4.127 4.120 0.000 0.000 0.276 253 V C 1.679 177.760 176.094 -0.022 0.000 1.030 253 V CA 0.098 62.379 62.300 -0.032 0.000 1.033 253 V CB 0.606 32.406 31.823 -0.037 0.000 0.993 253 V HN 0.713 nan 8.190 nan 0.000 0.477 254 L N 3.888 125.101 121.223 -0.016 0.000 2.375 254 L HA 0.083 4.423 4.340 0.000 0.000 0.215 254 L C 1.255 178.117 176.870 -0.012 0.000 1.108 254 L CA 0.690 55.522 54.840 -0.012 0.000 0.830 254 L CB -0.025 42.029 42.059 -0.009 0.000 0.959 254 L HN 0.831 nan 8.230 nan 0.000 0.457 255 T N -3.461 111.085 114.554 -0.013 0.000 3.154 255 T HA 0.250 4.600 4.350 0.000 0.000 0.381 255 T C 0.837 175.529 174.700 -0.014 0.000 1.368 255 T CA -0.874 61.218 62.100 -0.013 0.000 1.155 255 T CB 0.955 69.814 68.868 -0.015 0.000 1.120 255 T HN -0.103 nan 8.240 nan 0.000 0.570 256 K N 2.273 122.665 120.400 -0.014 0.000 2.074 256 K HA -0.053 4.268 4.320 0.000 0.000 0.209 256 K C 0.596 177.188 176.600 -0.013 0.000 1.048 256 K CA 1.359 57.638 56.287 -0.014 0.000 0.926 256 K CB -0.135 32.357 32.500 -0.013 0.000 0.713 256 K HN 0.602 nan 8.250 nan 0.000 0.444 257 K N 1.744 122.136 120.400 -0.012 0.000 2.207 257 K HA 0.310 4.630 4.320 0.000 0.000 0.255 257 K C -2.489 174.101 176.600 -0.016 0.000 0.941 257 K CA -2.203 54.076 56.287 -0.012 0.000 0.825 257 K CB 1.520 34.014 32.500 -0.009 0.000 1.119 257 K HN -0.070 nan 8.250 nan 0.000 0.430 258 P HA 0.018 nan 4.420 nan 0.000 0.269 258 P C -0.771 176.511 177.300 -0.030 0.000 1.215 258 P CA -0.413 62.667 63.100 -0.032 0.000 0.780 258 P CB 0.534 32.208 31.700 -0.043 0.000 0.898 259 L N 2.599 123.801 121.223 -0.035 0.000 2.312 259 L HA 0.334 4.674 4.340 0.000 0.000 0.281 259 L C 0.433 177.282 176.870 -0.035 0.000 1.070 259 L CA -0.288 54.537 54.840 -0.025 0.000 0.805 259 L CB 1.296 43.343 42.059 -0.019 0.000 1.174 259 L HN 0.266 nan 8.230 nan 0.000 0.434 260 V N 1.761 121.663 119.914 -0.020 0.000 2.914 260 V HA 0.791 4.911 4.120 0.000 0.000 0.314 260 V C -2.501 173.594 176.094 0.002 0.000 1.084 260 V CA -1.873 60.415 62.300 -0.020 0.000 0.963 260 V CB 1.525 33.339 31.823 -0.015 0.000 1.025 260 V HN 0.718 nan 8.190 nan 0.000 0.432 261 P HA 0.222 nan 4.420 nan 0.000 0.272 261 P C 0.106 177.424 177.300 0.030 0.000 1.223 261 P CA 0.169 63.289 63.100 0.033 0.000 0.784 261 P CB 0.968 32.699 31.700 0.051 0.000 0.923 262 S N 0.415 116.135 115.700 0.033 0.000 2.584 262 S HA -0.007 4.463 4.470 0.000 0.000 0.270 262 S C 1.274 175.892 174.600 0.030 0.000 1.346 262 S CA -0.223 57.994 58.200 0.028 0.000 1.018 262 S CB 0.662 63.878 63.200 0.027 0.000 0.899 262 S HN 0.530 nan 8.310 nan 0.000 0.542 263 E N 1.074 121.289 120.200 0.026 0.000 2.204 263 E HA -0.169 4.181 4.350 0.000 0.000 0.195 263 E C 1.834 178.451 176.600 0.029 0.000 0.990 263 E CA 1.663 58.079 56.400 0.027 0.000 0.821 263 E CB -0.234 29.479 29.700 0.022 0.000 0.750 263 E HN 0.789 nan 8.360 nan 0.000 0.477 264 K N 0.275 120.691 120.400 0.026 0.000 2.057 264 K HA -0.201 4.119 4.320 0.000 0.000 0.206 264 K C 2.194 178.813 176.600 0.032 0.000 1.050 264 K CA 1.642 57.944 56.287 0.024 0.000 0.935 264 K CB -0.154 32.358 32.500 0.019 0.000 0.715 264 K HN 0.198 nan 8.250 nan 0.000 0.439 265 E N -0.193 120.030 120.200 0.038 0.000 2.072 265 E HA -0.151 4.199 4.350 0.000 0.000 0.190 265 E C 1.760 178.396 176.600 0.060 0.000 0.982 265 E CA 0.935 57.365 56.400 0.051 0.000 0.803 265 E CB -0.125 29.609 29.700 0.058 0.000 0.755 265 E HN 0.411 nan 8.360 nan 0.000 0.453 266 A N 1.236 124.089 122.820 0.054 0.000 1.933 266 A HA -0.111 4.209 4.320 0.000 0.000 0.218 266 A C 2.396 180.013 177.584 0.055 0.000 1.175 266 A CA 1.793 53.865 52.037 0.058 0.000 0.628 266 A CB -0.791 18.239 19.000 0.049 0.000 0.814 266 A HN 0.430 nan 8.150 nan 0.000 0.444 267 A N -0.659 122.188 122.820 0.046 0.000 1.877 267 A HA -0.201 4.119 4.320 0.000 0.000 0.216 267 A C 2.139 179.752 177.584 0.048 0.000 1.186 267 A CA 1.666 53.727 52.037 0.041 0.000 0.620 267 A CB -0.559 18.459 19.000 0.029 0.000 0.822 267 A HN 0.651 nan 8.150 nan 0.000 0.443 268 Q N -0.899 118.932 119.800 0.052 0.000 2.083 268 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 268 Q C 0.765 176.849 176.000 0.139 0.000 0.969 268 Q CA 1.051 56.891 55.803 0.061 0.000 0.838 268 Q CB -0.007 28.757 28.738 0.042 0.000 0.900 268 Q HN 0.735 nan 8.270 nan 0.000 0.436 269 N N 0.048 118.837 118.700 0.148 0.000 2.569 269 N HA 0.137 4.877 4.740 0.000 0.000 0.254 269 N C -2.416 173.132 175.510 0.064 0.000 1.004 269 N CA -1.830 51.319 53.050 0.164 0.000 0.904 269 N CB 1.502 40.059 38.487 0.116 0.000 1.165 269 N HN -0.223 nan 8.380 nan 0.000 0.513 270 P HA -0.197 nan 4.420 nan 0.000 0.216 270 P C 1.264 178.580 177.300 0.027 0.000 1.153 270 P CA 0.972 64.094 63.100 0.036 0.000 0.858 270 P CB 0.149 31.866 31.700 0.029 0.000 0.789 271 R N 0.090 120.567 120.500 -0.039 0.000 2.139 271 R HA -0.176 4.164 4.340 0.000 0.000 0.243 271 R C 1.870 178.238 176.300 0.114 0.000 1.145 271 R CA 1.773 57.849 56.100 -0.041 0.000 0.976 271 R CB -0.804 29.382 30.300 -0.190 0.000 0.866 271 R HN 0.090 nan 8.270 nan 0.000 0.449 272 A N 0.679 123.573 122.820 0.123 0.000 2.119 272 A HA -0.118 4.202 4.320 0.000 0.000 0.217 272 A C 2.087 179.776 177.584 0.176 0.000 1.153 272 A CA 0.910 53.078 52.037 0.219 0.000 0.692 272 A CB -0.473 18.610 19.000 0.139 0.000 0.799 272 A HN 0.386 nan 8.150 nan 0.000 0.458 273 R N 0.716 121.296 120.500 0.134 0.000 2.091 273 R HA -0.148 4.192 4.340 0.000 0.000 0.238 273 R C 1.986 178.343 176.300 0.095 0.000 1.136 273 R CA 1.984 58.143 56.100 0.098 0.000 0.959 273 R CB -0.232 30.117 30.300 0.081 0.000 0.856 273 R HN 0.605 nan 8.270 nan 0.000 0.437 274 S N -0.576 115.213 115.700 0.149 0.000 2.631 274 S HA 0.270 4.740 4.470 0.000 0.000 0.217 274 S C 0.450 175.042 174.600 -0.013 0.000 0.958 274 S CA -0.089 58.179 58.200 0.113 0.000 0.920 274 S CB 0.412 63.723 63.200 0.185 0.000 0.776 274 S HN 0.382 nan 8.310 nan 0.000 0.517 275 A N 1.768 124.529 122.820 -0.098 0.000 2.488 275 A HA 0.448 4.769 4.320 0.000 0.000 0.249 275 A C 0.181 177.578 177.584 -0.312 0.000 1.083 275 A CA -0.122 51.620 52.037 -0.492 0.000 0.768 275 A CB 0.139 18.937 19.000 -0.338 0.000 1.017 275 A HN 0.530 nan 8.150 nan 0.000 0.496 276 K N 2.401 122.569 120.400 -0.386 0.000 2.579 276 K HA 0.412 4.732 4.320 0.000 0.000 0.250 276 K C -1.311 175.167 176.600 -0.205 0.000 0.952 276 K CA -0.196 55.964 56.287 -0.212 0.000 0.857 276 K CB 1.928 34.337 32.500 -0.152 0.000 1.123 276 K HN 0.698 nan 8.250 nan 0.000 0.433 277 L N 3.943 125.085 121.223 -0.136 0.000 2.275 277 L HA 0.487 4.827 4.340 0.000 0.000 0.288 277 L C -0.849 175.984 176.870 -0.062 0.000 1.046 277 L CA -0.433 54.347 54.840 -0.100 0.000 0.805 277 L CB 0.576 42.593 42.059 -0.070 0.000 1.193 277 L HN 0.567 nan 8.230 nan 0.000 0.426 278 R N 4.088 124.559 120.500 -0.048 0.000 2.807 278 R HA 0.897 5.237 4.340 0.000 0.000 0.276 278 R C -1.378 174.915 176.300 -0.013 0.000 0.979 278 R CA -0.797 55.288 56.100 -0.025 0.000 0.928 278 R CB 2.151 32.443 30.300 -0.015 0.000 1.191 278 R HN 0.719 nan 8.270 nan 0.000 0.471 279 A N 0.821 123.637 122.820 -0.006 0.000 2.587 279 A HA 0.906 5.226 4.320 0.000 0.000 0.293 279 A C -1.714 175.872 177.584 0.002 0.000 1.087 279 A CA -0.506 51.531 52.037 0.000 0.000 0.692 279 A CB 2.127 21.123 19.000 -0.006 0.000 1.291 279 A HN 0.768 nan 8.150 nan 0.000 0.407 280 A N 0.192 123.016 122.820 0.007 0.000 2.609 280 A HA 0.816 5.136 4.320 0.000 0.000 0.291 280 A C -0.985 176.599 177.584 0.000 0.000 1.096 280 A CA -0.253 51.783 52.037 -0.001 0.000 0.684 280 A CB 1.390 20.388 19.000 -0.004 0.000 1.282 280 A HN 0.986 nan 8.150 nan 0.000 0.412 281 E N 0.466 120.661 120.200 -0.008 0.000 2.238 281 E HA 0.531 4.881 4.350 0.000 0.000 0.267 281 E C -0.979 175.613 176.600 -0.013 0.000 0.887 281 E CA -0.785 55.612 56.400 -0.005 0.000 0.769 281 E CB 1.460 31.157 29.700 -0.004 0.000 1.187 281 E HN 0.467 nan 8.360 nan 0.000 0.416 282 K N 2.414 122.807 120.400 -0.010 0.000 2.276 282 K HA 0.172 4.492 4.320 0.000 0.000 0.283 282 K C -0.597 175.994 176.600 -0.015 0.000 1.044 282 K CA 0.149 56.426 56.287 -0.016 0.000 0.944 282 K CB 0.964 33.455 32.500 -0.015 0.000 1.012 282 K HN 0.448 nan 8.250 nan 0.000 0.472 283 E N 2.042 122.231 120.200 -0.019 0.000 2.601 283 E HA 0.704 5.054 4.350 0.000 0.000 0.250 283 E C -0.670 175.921 176.600 -0.015 0.000 1.099 283 E CA -0.500 55.890 56.400 -0.016 0.000 0.968 283 E CB 1.087 30.775 29.700 -0.019 0.000 1.290 283 E HN 0.821 nan 8.360 nan 0.000 0.505 284 A N 0.000 122.812 122.820 -0.013 0.000 2.254 284 A HA 0.000 4.320 4.320 0.000 0.000 0.244 284 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 284 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486