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 2awo_1_D DATA FIRST_RESID 2 DATA SEQUENCE ASVQLQNVTK AWGEVVVSKD INLDIHEGEF VVFVGPSGCG KSTLLRMIAG DATA SEQUENCE LETITSGDLF IGEKRMNDTP PAERGVGMVX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE DATA SEQUENCE PSVFLLDEPX XXLDAALRVQ MRIEISRLHK RLGRTMIYVT HDQVEAMTLA DATA SEQUENCE DKIVVLDAGR VAQVGKPLEL YHYPADRFVA GFIGSPKMNF LPVKVTATAI DATA SEQUENCE DQVQVELPMP NRQQVWLPVE SRDVQVGANM SLGIRPEHLL PSDIADVILE DATA SEQUENCE GEVQVVEQLG NETQIHIQIP SIRQNLVYRQ NDVVLVEEGA TFAIGLPPER DATA SEQUENCE CHLFREDGTA CRRLHKEPGV AS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.051 0.000 1.274 2 A CA 0.000 52.065 52.037 0.046 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 S N -1.013 114.741 115.700 0.090 0.000 3.024 3 S HA -0.032 4.438 4.470 0.000 0.000 0.819 3 S C -0.570 174.099 174.600 0.115 0.000 0.863 3 S CA 0.497 58.773 58.200 0.126 0.000 1.423 3 S CB -1.067 62.222 63.200 0.148 0.000 1.032 3 S HN 1.756 nan 8.310 nan 0.000 0.510 4 V N 6.894 126.888 119.914 0.132 0.000 2.638 4 V HA 0.634 4.754 4.120 0.000 0.000 0.306 4 V C 0.029 176.227 176.094 0.173 0.000 1.052 4 V CA -0.560 61.824 62.300 0.140 0.000 0.885 4 V CB 2.020 33.902 31.823 0.099 0.000 0.999 4 V HN 0.858 nan 8.190 nan 0.000 0.424 5 Q N 4.167 124.108 119.800 0.236 0.000 2.323 5 Q HA 0.680 5.020 4.340 0.000 0.000 0.271 5 Q C -1.829 174.249 176.000 0.131 0.000 1.048 5 Q CA -0.831 55.073 55.803 0.170 0.000 0.792 5 Q CB 2.966 31.792 28.738 0.147 0.000 1.280 5 Q HN 0.495 nan 8.270 nan 0.000 0.441 6 L N 2.457 123.722 121.223 0.070 0.000 2.325 6 L HA 0.355 4.695 4.340 0.000 0.000 0.281 6 L C -0.567 176.305 176.870 0.004 0.000 1.004 6 L CA -0.077 54.790 54.840 0.045 0.000 0.823 6 L CB 1.714 43.797 42.059 0.040 0.000 1.236 6 L HN 0.482 nan 8.230 nan 0.000 0.415 7 Q N 3.212 123.007 119.800 -0.007 0.000 2.381 7 Q HA 0.362 4.702 4.340 0.000 0.000 0.263 7 Q C -0.343 175.641 176.000 -0.026 0.000 1.030 7 Q CA -0.564 55.221 55.803 -0.030 0.000 0.772 7 Q CB 0.898 29.605 28.738 -0.051 0.000 1.232 7 Q HN 0.618 nan 8.270 nan 0.000 0.476 8 N N -0.522 118.159 118.700 -0.031 0.000 2.721 8 N HA -0.180 4.560 4.740 0.000 0.000 0.249 8 N C -0.682 174.808 175.510 -0.034 0.000 1.072 8 N CA 0.332 53.362 53.050 -0.033 0.000 0.710 8 N CB -1.114 37.354 38.487 -0.032 0.000 0.993 8 N HN 0.286 nan 8.380 nan 0.000 0.547 9 V N 0.161 120.056 119.914 -0.031 0.000 2.655 9 V HA 0.267 4.387 4.120 0.000 0.000 0.300 9 V C 0.971 177.036 176.094 -0.048 0.000 1.044 9 V CA 0.477 62.758 62.300 -0.032 0.000 1.095 9 V CB 1.440 33.252 31.823 -0.018 0.000 0.952 9 V HN 0.286 nan 8.190 nan 0.000 0.485 10 T N 4.781 119.300 114.554 -0.059 0.000 2.933 10 T HA 0.521 4.871 4.350 0.000 0.000 0.305 10 T C -0.889 173.746 174.700 -0.108 0.000 1.092 10 T CA -0.806 61.250 62.100 -0.074 0.000 1.008 10 T CB 1.843 70.669 68.868 -0.069 0.000 1.102 10 T HN 0.613 nan 8.240 nan 0.000 0.469 11 K N 1.666 121.989 120.400 -0.129 0.000 2.397 11 K HA 0.842 5.163 4.320 0.000 0.000 0.253 11 K C -1.530 174.915 176.600 -0.258 0.000 0.932 11 K CA -0.623 55.526 56.287 -0.230 0.000 0.795 11 K CB 1.585 33.957 32.500 -0.213 0.000 1.159 11 K HN 0.750 nan 8.250 nan 0.000 0.424 12 A N 3.956 126.552 122.820 -0.375 0.000 2.374 12 A HA 0.618 4.938 4.320 0.000 0.000 0.305 12 A C -1.800 175.556 177.584 -0.379 0.000 1.053 12 A CA -0.714 51.163 52.037 -0.267 0.000 0.726 12 A CB 0.541 19.457 19.000 -0.141 0.000 1.229 12 A HN 0.749 nan 8.150 nan 0.000 0.431 13 W N 3.099 124.395 121.300 -0.007 0.000 2.347 13 W HA 0.507 5.167 4.660 0.000 0.000 0.321 13 W C 0.998 177.513 176.519 -0.006 0.000 0.971 13 W CA 0.807 58.149 57.345 -0.005 0.000 1.508 13 W CB 1.391 30.848 29.460 -0.004 0.000 1.299 13 W HN 1.550 nan 8.180 nan 0.000 0.399 14 G N 2.218 111.119 108.800 0.167 0.000 2.779 14 G HA2 -0.390 3.570 3.960 0.000 0.000 0.284 14 G HA3 -0.390 3.570 3.960 0.000 0.000 0.284 14 G C 0.913 175.847 174.900 0.058 0.000 1.326 14 G CA 0.679 45.841 45.100 0.104 0.000 0.983 14 G HN 0.572 nan 8.290 nan 0.000 0.555 15 E N 0.097 120.332 120.200 0.058 0.000 2.562 15 E HA 0.450 4.800 4.350 0.000 0.000 0.214 15 E C 1.121 177.742 176.600 0.035 0.000 0.979 15 E CA 0.411 56.831 56.400 0.033 0.000 1.002 15 E CB 0.657 30.371 29.700 0.024 0.000 1.048 15 E HN 1.364 nan 8.360 nan 0.000 0.488 16 V N -0.217 119.736 119.914 0.065 0.000 2.743 16 V HA 0.482 4.602 4.120 0.000 0.000 0.301 16 V C -0.064 176.066 176.094 0.059 0.000 1.057 16 V CA -0.775 61.565 62.300 0.066 0.000 1.006 16 V CB 1.760 33.641 31.823 0.096 0.000 1.024 16 V HN -0.010 nan 8.190 nan 0.000 0.473 17 V N 5.533 125.468 119.914 0.035 0.000 2.350 17 V HA 0.292 4.413 4.120 0.000 0.000 0.285 17 V C 0.915 177.026 176.094 0.028 0.000 1.014 17 V CA 0.223 62.529 62.300 0.009 0.000 0.831 17 V CB 1.040 32.852 31.823 -0.019 0.000 1.000 17 V HN 1.038 nan 8.190 nan 0.000 0.433 18 V N 1.615 121.564 119.914 0.059 0.000 2.878 18 V HA 0.244 4.364 4.120 0.000 0.000 0.250 18 V C 0.751 176.859 176.094 0.022 0.000 1.075 18 V CA 0.762 63.113 62.300 0.084 0.000 1.096 18 V CB 0.394 32.343 31.823 0.211 0.000 0.724 18 V HN 0.636 nan 8.190 nan 0.000 0.467 19 S N 1.183 116.875 115.700 -0.012 0.000 2.707 19 S HA 0.562 5.032 4.470 0.000 0.000 0.303 19 S C -0.728 173.839 174.600 -0.056 0.000 1.132 19 S CA -0.731 57.445 58.200 -0.041 0.000 1.046 19 S CB 1.304 64.480 63.200 -0.039 0.000 1.004 19 S HN 0.573 nan 8.310 nan 0.000 0.483 20 K N 1.846 122.208 120.400 -0.063 0.000 2.316 20 K HA 0.289 4.609 4.320 0.000 0.000 0.267 20 K C -0.651 175.912 176.600 -0.062 0.000 1.025 20 K CA -0.712 55.539 56.287 -0.060 0.000 0.896 20 K CB 0.879 33.343 32.500 -0.060 0.000 1.124 20 K HN 0.668 nan 8.250 nan 0.000 0.451 21 D N 3.062 123.429 120.400 -0.055 0.000 2.779 21 D HA -0.195 4.445 4.640 0.000 0.000 0.223 21 D C -0.026 176.242 176.300 -0.054 0.000 1.227 21 D CA 0.336 54.306 54.000 -0.050 0.000 0.653 21 D CB -0.393 40.381 40.800 -0.043 0.000 0.973 21 D HN 0.597 nan 8.370 nan 0.000 0.402 22 I N -1.291 119.242 120.570 -0.062 0.000 2.441 22 I HA 0.354 4.524 4.170 0.000 0.000 0.287 22 I C -0.700 175.383 176.117 -0.056 0.000 1.049 22 I CA -0.283 60.973 61.300 -0.073 0.000 1.381 22 I CB 1.079 39.016 38.000 -0.105 0.000 1.409 22 I HN 0.036 nan 8.210 nan 0.000 0.523 23 N N 7.326 125.995 118.700 -0.053 0.000 2.483 23 N HA 0.536 5.276 4.740 0.000 0.000 0.267 23 N C -1.323 174.168 175.510 -0.032 0.000 0.998 23 N CA -0.436 52.592 53.050 -0.036 0.000 0.918 23 N CB 2.272 40.741 38.487 -0.029 0.000 1.215 23 N HN 0.481 nan 8.380 nan 0.000 0.500 24 L N 1.526 122.739 121.223 -0.017 0.000 2.401 24 L HA 0.386 4.726 4.340 0.000 0.000 0.266 24 L C -0.541 176.334 176.870 0.009 0.000 0.991 24 L CA -0.541 54.298 54.840 -0.001 0.000 0.818 24 L CB 2.027 44.096 42.059 0.017 0.000 1.321 24 L HN 0.355 nan 8.230 nan 0.000 0.413 25 D N 3.286 123.673 120.400 -0.021 0.000 2.446 25 D HA 0.353 4.993 4.640 0.000 0.000 0.251 25 D C -0.999 175.162 176.300 -0.233 0.000 1.137 25 D CA -0.273 53.688 54.000 -0.064 0.000 0.890 25 D CB 0.676 41.459 40.800 -0.028 0.000 1.071 25 D HN 0.120 nan 8.370 nan 0.000 0.528 26 I N 4.651 125.152 120.570 -0.116 0.000 2.304 26 I HA 0.190 4.360 4.170 0.000 0.000 0.291 26 I C 0.747 176.813 176.117 -0.085 0.000 1.018 26 I CA -0.554 60.671 61.300 -0.125 0.000 1.260 26 I CB 0.519 38.541 38.000 0.036 0.000 1.390 26 I HN 0.334 nan 8.210 nan 0.000 0.475 27 H N 4.407 123.545 119.070 0.114 0.000 2.546 27 H HA 0.267 4.823 4.556 0.000 0.000 0.365 27 H C 0.291 175.680 175.328 0.101 0.000 1.220 27 H CA -0.565 55.545 56.048 0.103 0.000 1.386 27 H CB 0.865 30.683 29.762 0.094 0.000 1.510 27 H HN 0.405 nan 8.280 nan 0.000 0.591 28 E N 0.495 120.834 120.200 0.233 0.000 2.529 28 E HA -0.004 4.347 4.350 0.000 0.000 0.259 28 E C 1.096 177.788 176.600 0.153 0.000 0.966 28 E CA 1.023 57.514 56.400 0.153 0.000 0.937 28 E CB 0.467 30.234 29.700 0.112 0.000 0.923 28 E HN 0.937 nan 8.360 nan 0.000 0.468 29 G N 3.692 112.576 108.800 0.141 0.000 2.220 29 G HA2 -0.363 3.597 3.960 0.000 0.000 0.269 29 G HA3 -0.363 3.597 3.960 0.000 0.000 0.269 29 G C 0.427 175.475 174.900 0.247 0.000 0.977 29 G CA 0.776 45.970 45.100 0.156 0.000 0.634 29 G HN 0.555 nan 8.290 nan 0.000 0.539 30 E N -0.393 119.941 120.200 0.222 0.000 2.392 30 E HA 0.425 4.775 4.350 0.000 0.000 0.264 30 E C -0.658 176.072 176.600 0.218 0.000 1.024 30 E CA -0.756 55.787 56.400 0.238 0.000 0.903 30 E CB 0.200 30.012 29.700 0.187 0.000 0.963 30 E HN 0.124 nan 8.360 nan 0.000 0.432 31 F N 5.167 125.132 119.950 0.024 0.000 2.332 31 F HA 0.292 4.819 4.527 0.000 0.000 0.368 31 F C -0.995 174.759 175.800 -0.077 0.000 1.110 31 F CA -0.807 57.084 58.000 -0.182 0.000 1.087 31 F CB 0.525 39.178 39.000 -0.578 0.000 1.235 31 F HN 0.078 nan 8.300 nan 0.000 0.470 32 V N 6.450 126.539 119.914 0.291 0.000 2.483 32 V HA 0.544 4.664 4.120 0.000 0.000 0.295 32 V C -0.575 175.671 176.094 0.254 0.000 1.035 32 V CA -0.807 61.642 62.300 0.247 0.000 0.896 32 V CB 1.851 33.779 31.823 0.175 0.000 0.986 32 V HN 0.426 nan 8.190 nan 0.000 0.447 33 V N 4.945 125.027 119.914 0.279 0.000 2.487 33 V HA 0.481 4.601 4.120 0.000 0.000 0.298 33 V C -0.485 175.879 176.094 0.450 0.000 1.028 33 V CA -0.520 61.958 62.300 0.297 0.000 0.860 33 V CB 1.762 33.727 31.823 0.237 0.000 0.991 33 V HN 0.670 nan 8.190 nan 0.000 0.427 34 F N 4.057 124.110 119.950 0.171 0.000 2.411 34 F HA 0.592 5.119 4.527 0.000 0.000 0.355 34 F C 0.013 175.896 175.800 0.139 0.000 1.117 34 F CA -0.908 57.165 58.000 0.122 0.000 1.139 34 F CB 1.696 40.752 39.000 0.093 0.000 1.120 34 F HN 0.220 nan 8.300 nan 0.000 0.493 35 V N 2.228 122.317 119.914 0.293 0.000 2.680 35 V HA 0.971 5.091 4.120 0.000 0.000 0.309 35 V C 0.013 176.147 176.094 0.066 0.000 1.052 35 V CA -0.706 61.745 62.300 0.251 0.000 0.908 35 V CB 1.478 33.505 31.823 0.340 0.000 1.001 35 V HN 0.958 nan 8.190 nan 0.000 0.431 36 G N 3.362 112.220 108.800 0.096 0.000 2.387 36 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 36 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 36 G C -3.504 171.506 174.900 0.183 0.000 1.509 36 G CA -0.753 44.290 45.100 -0.094 0.000 0.806 36 G HN 0.546 nan 8.290 nan 0.000 0.546 37 P HA 0.182 nan 4.420 nan 0.000 0.273 37 P C 1.435 178.838 177.300 0.172 0.000 1.250 37 P CA 0.729 63.994 63.100 0.275 0.000 0.793 37 P CB 1.093 32.960 31.700 0.278 0.000 1.011 38 S N 1.316 117.093 115.700 0.128 0.000 1.736 38 S HA -0.263 4.207 4.470 0.000 0.000 0.536 38 S C 1.522 176.170 174.600 0.081 0.000 0.915 38 S CA 1.571 59.818 58.200 0.078 0.000 3.375 38 S CB -2.387 60.839 63.200 0.043 0.000 2.348 38 S HN 0.779 nan 8.310 nan 0.000 0.574 39 G N 0.371 109.204 108.800 0.055 0.000 3.717 39 G HA2 0.366 4.326 3.960 0.000 0.000 0.258 39 G HA3 0.366 4.326 3.960 0.000 0.000 0.258 39 G C 0.946 175.870 174.900 0.040 0.000 1.088 39 G CA 0.081 45.209 45.100 0.046 0.000 1.737 39 G HN 1.186 nan 8.290 nan 0.000 0.648 40 C N -1.506 117.821 119.300 0.044 0.000 2.522 40 C HA 0.499 4.959 4.460 0.000 0.000 0.271 40 C C 1.956 176.950 174.990 0.008 0.000 1.425 40 C CA 0.127 59.149 59.018 0.006 0.000 1.751 40 C CB -0.725 27.010 27.740 -0.009 0.000 1.775 40 C HN 1.146 nan 8.230 nan 0.000 0.557 41 G N 0.583 109.412 108.800 0.047 0.000 2.159 41 G HA2 -0.184 3.776 3.960 0.000 0.000 0.170 41 G HA3 -0.184 3.776 3.960 0.000 0.000 0.170 41 G C 0.748 175.704 174.900 0.093 0.000 1.007 41 G CA 0.264 45.402 45.100 0.063 0.000 0.672 41 G HN 0.537 nan 8.290 nan 0.000 0.507 42 K N 0.690 121.163 120.400 0.121 0.000 2.009 42 K HA -0.043 4.277 4.320 0.000 0.000 0.210 42 K C 2.629 179.350 176.600 0.201 0.000 1.049 42 K CA 1.782 58.192 56.287 0.205 0.000 0.929 42 K CB -0.292 32.333 32.500 0.207 0.000 0.714 42 K HN 0.295 nan 8.250 nan 0.000 0.440 43 S N 0.598 116.380 115.700 0.136 0.000 2.368 43 S HA -0.136 4.334 4.470 0.000 0.000 0.225 43 S C 2.081 176.757 174.600 0.127 0.000 1.030 43 S CA 1.718 59.984 58.200 0.110 0.000 0.999 43 S CB -0.429 62.818 63.200 0.078 0.000 0.844 43 S HN 0.335 nan 8.310 nan 0.000 0.459 44 T N 2.885 117.525 114.554 0.143 0.000 2.720 44 T HA -0.033 4.317 4.350 0.000 0.000 0.268 44 T C 1.723 176.510 174.700 0.145 0.000 1.037 44 T CA 1.007 63.209 62.100 0.169 0.000 1.144 44 T CB -0.459 68.531 68.868 0.202 0.000 0.864 44 T HN 0.228 nan 8.240 nan 0.000 0.444 45 L N 0.269 121.586 121.223 0.158 0.000 1.989 45 L HA -0.088 4.252 4.340 0.000 0.000 0.211 45 L C 2.565 179.559 176.870 0.207 0.000 1.071 45 L CA 1.310 56.263 54.840 0.189 0.000 0.749 45 L CB -0.528 41.693 42.059 0.269 0.000 0.890 45 L HN 0.275 nan 8.230 nan 0.000 0.431 46 L N -0.642 120.701 121.223 0.201 0.000 2.013 46 L HA -0.273 4.067 4.340 0.000 0.000 0.212 46 L C 2.917 179.832 176.870 0.075 0.000 1.073 46 L CA 1.462 56.363 54.840 0.103 0.000 0.753 46 L CB -0.529 41.555 42.059 0.041 0.000 0.890 46 L HN 0.298 nan 8.230 nan 0.000 0.432 47 R N -0.552 119.999 120.500 0.085 0.000 2.091 47 R HA -0.174 4.166 4.340 0.000 0.000 0.238 47 R C 2.219 178.559 176.300 0.067 0.000 1.136 47 R CA 1.396 57.540 56.100 0.074 0.000 0.959 47 R CB -0.380 29.980 30.300 0.100 0.000 0.856 47 R HN 0.419 nan 8.270 nan 0.000 0.437 48 M N 0.265 119.910 119.600 0.075 0.000 2.175 48 M HA -0.125 4.355 4.480 0.000 0.000 0.264 48 M C 2.256 178.584 176.300 0.046 0.000 1.063 48 M CA 1.589 56.920 55.300 0.051 0.000 1.119 48 M CB -0.264 32.361 32.600 0.041 0.000 1.377 48 M HN 0.108 nan 8.290 nan 0.000 0.415 49 I N -0.021 120.586 120.570 0.063 0.000 2.315 49 I HA -0.193 3.977 4.170 0.000 0.000 0.248 49 I C 2.608 178.738 176.117 0.022 0.000 1.117 49 I CA 1.057 62.388 61.300 0.052 0.000 1.404 49 I CB -0.495 37.546 38.000 0.068 0.000 1.071 49 I HN 0.216 nan 8.210 nan 0.000 0.419 50 A N 0.194 123.024 122.820 0.017 0.000 2.016 50 A HA 0.195 4.515 4.320 0.000 0.000 0.217 50 A C 1.980 179.564 177.584 0.001 0.000 1.162 50 A CA 1.168 53.203 52.037 -0.002 0.000 0.662 50 A CB -0.554 18.444 19.000 -0.003 0.000 0.812 50 A HN 0.567 nan 8.150 nan 0.000 0.450 51 G N -1.622 107.187 108.800 0.014 0.000 2.144 51 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 51 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 51 G C 0.545 175.458 174.900 0.021 0.000 0.988 51 G CA 0.277 45.384 45.100 0.012 0.000 0.659 51 G HN 0.448 nan 8.290 nan 0.000 0.522 52 L N -0.359 120.883 121.223 0.032 0.000 2.612 52 L HA 0.386 4.726 4.340 0.000 0.000 0.230 52 L C 0.512 177.427 176.870 0.075 0.000 1.140 52 L CA 0.451 55.318 54.840 0.045 0.000 0.896 52 L CB 0.037 42.121 42.059 0.042 0.000 1.065 52 L HN 0.135 nan 8.230 nan 0.000 0.447 53 E N -0.248 119.994 120.200 0.069 0.000 2.375 53 E HA 0.277 4.627 4.350 0.000 0.000 0.280 53 E C -0.708 175.902 176.600 0.016 0.000 0.972 53 E CA -0.301 56.151 56.400 0.086 0.000 0.782 53 E CB 2.153 31.935 29.700 0.137 0.000 1.229 53 E HN -0.072 nan 8.360 nan 0.000 0.439 54 T N -1.130 113.401 114.554 -0.037 0.000 2.922 54 T HA 0.549 4.900 4.350 0.000 0.000 0.285 54 T C 0.679 175.309 174.700 -0.116 0.000 1.005 54 T CA -0.765 61.293 62.100 -0.070 0.000 1.061 54 T CB 0.611 69.431 68.868 -0.080 0.000 1.007 54 T HN 0.267 nan 8.240 nan 0.000 0.502 55 I N 3.960 124.480 120.570 -0.082 0.000 2.281 55 I HA 0.121 4.291 4.170 0.000 0.000 0.293 55 I C 2.070 178.127 176.117 -0.101 0.000 1.085 55 I CA -0.284 60.965 61.300 -0.085 0.000 1.257 55 I CB 0.350 38.325 38.000 -0.042 0.000 1.430 55 I HN 1.067 nan 8.210 nan 0.000 0.489 56 T N 1.667 116.132 114.554 -0.147 0.000 2.946 56 T HA -0.084 4.266 4.350 0.000 0.000 0.271 56 T C 0.731 175.378 174.700 -0.089 0.000 1.104 56 T CA 1.009 63.028 62.100 -0.135 0.000 1.114 56 T CB 0.077 68.839 68.868 -0.177 0.000 0.867 56 T HN 0.598 nan 8.240 nan 0.000 0.513 57 S N -1.473 114.182 115.700 -0.075 0.000 2.580 57 S HA 0.539 5.009 4.470 0.000 0.000 0.281 57 S C -0.262 174.313 174.600 -0.041 0.000 1.129 57 S CA 0.286 58.455 58.200 -0.053 0.000 0.862 57 S CB 0.976 64.144 63.200 -0.053 0.000 1.090 57 S HN 1.804 nan 8.310 nan 0.000 0.451 58 G N 2.643 111.426 108.800 -0.029 0.000 2.661 58 G HA2 0.099 4.059 3.960 0.000 0.000 0.685 58 G HA3 0.099 4.059 3.960 0.000 0.000 0.685 58 G C -1.834 173.062 174.900 -0.007 0.000 1.298 58 G CA -0.244 44.843 45.100 -0.021 0.000 0.855 58 G HN 0.891 nan 8.290 nan 0.000 0.560 59 D N -0.387 120.015 120.400 0.003 0.000 2.350 59 D HA 0.568 5.208 4.640 0.000 0.000 0.245 59 D C -0.496 175.840 176.300 0.060 0.000 1.036 59 D CA -0.458 53.561 54.000 0.031 0.000 0.848 59 D CB 2.610 43.430 40.800 0.033 0.000 1.307 59 D HN 0.512 nan 8.370 nan 0.000 0.469 60 L N 1.529 122.808 121.223 0.094 0.000 2.334 60 L HA 0.662 5.003 4.340 0.000 0.000 0.276 60 L C -1.749 175.256 176.870 0.226 0.000 1.014 60 L CA -0.690 54.226 54.840 0.127 0.000 0.815 60 L CB 1.611 43.717 42.059 0.079 0.000 1.268 60 L HN 0.363 nan 8.230 nan 0.000 0.428 61 F N 6.461 126.421 119.950 0.016 0.000 2.941 61 F HA 0.534 5.061 4.527 0.000 0.000 0.359 61 F C -1.421 174.392 175.800 0.022 0.000 1.231 61 F CA -0.680 57.330 58.000 0.017 0.000 1.089 61 F CB 0.874 39.886 39.000 0.020 0.000 1.407 61 F HN 0.251 nan 8.300 nan 0.000 0.538 62 I N 6.436 126.906 120.570 -0.167 0.000 2.306 62 I HA 0.448 4.618 4.170 0.000 0.000 0.288 62 I C 0.950 176.891 176.117 -0.294 0.000 1.036 62 I CA 0.464 61.676 61.300 -0.146 0.000 1.221 62 I CB 0.376 38.325 38.000 -0.084 0.000 1.385 62 I HN 0.924 nan 8.210 nan 0.000 0.472 63 G N 6.353 115.008 108.800 -0.240 0.000 5.353 63 G HA2 -0.231 3.729 3.960 0.000 0.000 0.283 63 G HA3 -0.231 3.729 3.960 0.000 0.000 0.283 63 G C 0.684 175.327 174.900 -0.427 0.000 1.457 63 G CA 0.228 45.191 45.100 -0.228 0.000 0.951 63 G HN 0.465 nan 8.290 nan 0.000 0.731 64 E N -0.183 119.556 120.200 -0.769 0.000 2.534 64 E HA 0.168 4.518 4.350 0.000 0.000 0.179 64 E C -0.163 175.917 176.600 -0.867 0.000 0.916 64 E CA 0.262 56.124 56.400 -0.897 0.000 1.354 64 E CB 0.740 30.334 29.700 -0.176 0.000 1.321 64 E HN 0.448 nan 8.360 nan 0.000 0.663 65 K N 0.876 120.847 120.400 -0.715 0.000 2.207 65 K HA 0.384 4.704 4.320 0.000 0.000 0.255 65 K C -0.081 176.386 176.600 -0.222 0.000 0.941 65 K CA -0.558 55.541 56.287 -0.315 0.000 0.825 65 K CB 1.844 34.240 32.500 -0.173 0.000 1.119 65 K HN -0.162 nan 8.250 nan 0.000 0.430 66 R N 3.236 123.740 120.500 0.007 0.000 2.343 66 R HA 0.054 4.394 4.340 0.000 0.000 0.326 66 R C 0.265 176.578 176.300 0.021 0.000 1.055 66 R CA 0.089 56.242 56.100 0.089 0.000 0.961 66 R CB 0.278 30.646 30.300 0.114 0.000 0.978 66 R HN 0.571 nan 8.270 nan 0.000 0.443 67 M N 2.774 122.383 119.600 0.016 0.000 2.541 67 M HA -0.016 4.464 4.480 0.000 0.000 0.252 67 M C 0.882 177.187 176.300 0.009 0.000 1.125 67 M CA 0.523 55.821 55.300 -0.002 0.000 1.091 67 M CB -0.775 31.818 32.600 -0.013 0.000 1.420 67 M HN 0.569 nan 8.290 nan 0.000 0.486 68 N N 1.815 120.529 118.700 0.022 0.000 2.103 68 N HA -0.186 4.554 4.740 0.000 0.000 0.200 68 N C 0.185 175.697 175.510 0.003 0.000 1.016 68 N CA 1.538 54.595 53.050 0.013 0.000 0.890 68 N CB -0.204 38.291 38.487 0.014 0.000 1.075 68 N HN 0.338 nan 8.380 nan 0.000 0.506 69 D N 0.363 120.765 120.400 0.003 0.000 2.524 69 D HA 0.231 4.871 4.640 0.000 0.000 0.222 69 D C -0.652 175.645 176.300 -0.004 0.000 1.142 69 D CA 0.327 54.326 54.000 -0.001 0.000 0.973 69 D CB 0.422 41.221 40.800 -0.001 0.000 1.025 69 D HN 0.081 nan 8.370 nan 0.000 0.519 70 T N 1.957 116.508 114.554 -0.006 0.000 3.105 70 T HA 0.271 4.621 4.350 0.000 0.000 0.321 70 T C -2.689 172.005 174.700 -0.011 0.000 1.135 70 T CA -1.099 60.994 62.100 -0.011 0.000 1.053 70 T CB 2.821 71.679 68.868 -0.018 0.000 1.133 70 T HN 0.045 nan 8.240 nan 0.000 0.463 71 P HA 0.172 nan 4.420 nan 0.000 0.265 71 P C -2.243 175.047 177.300 -0.016 0.000 1.193 71 P CA -1.034 62.059 63.100 -0.011 0.000 0.765 71 P CB 0.546 32.239 31.700 -0.011 0.000 0.823 72 P HA -0.253 nan 4.420 nan 0.000 0.218 72 P C 1.417 178.700 177.300 -0.029 0.000 1.154 72 P CA 2.485 65.574 63.100 -0.018 0.000 0.872 72 P CB -0.387 31.306 31.700 -0.012 0.000 0.790 73 A N -0.765 122.039 122.820 -0.027 0.000 2.168 73 A HA -0.135 4.185 4.320 0.000 0.000 0.215 73 A C 1.545 179.107 177.584 -0.037 0.000 1.152 73 A CA 1.146 53.163 52.037 -0.033 0.000 0.716 73 A CB -0.790 18.195 19.000 -0.026 0.000 0.794 73 A HN 0.269 nan 8.150 nan 0.000 0.465 74 E N -0.916 119.264 120.200 -0.034 0.000 2.499 74 E HA 0.130 4.480 4.350 0.000 0.000 0.199 74 E C 1.077 177.651 176.600 -0.044 0.000 1.016 74 E CA -0.255 56.123 56.400 -0.036 0.000 0.933 74 E CB 0.323 30.006 29.700 -0.029 0.000 1.050 74 E HN 0.496 nan 8.360 nan 0.000 0.462 75 R N -0.161 120.310 120.500 -0.049 0.000 2.265 75 R HA 0.111 4.451 4.340 0.000 0.000 0.194 75 R C 1.040 177.298 176.300 -0.069 0.000 0.931 75 R CA 0.574 56.640 56.100 -0.056 0.000 1.032 75 R CB 0.616 30.888 30.300 -0.047 0.000 0.980 75 R HN 0.204 nan 8.270 nan 0.000 0.497 76 G N 1.696 110.450 108.800 -0.077 0.000 2.149 76 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 76 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 76 G C 0.014 174.835 174.900 -0.131 0.000 1.018 76 G CA 0.254 45.298 45.100 -0.094 0.000 0.728 76 G HN 0.274 nan 8.290 nan 0.000 0.508 77 V N -2.065 117.767 119.914 -0.136 0.000 2.715 77 V HA 1.032 5.152 4.120 0.000 0.000 0.310 77 V C 0.443 176.407 176.094 -0.217 0.000 1.054 77 V CA -0.209 61.983 62.300 -0.179 0.000 0.928 77 V CB 2.169 33.922 31.823 -0.117 0.000 1.007 77 V HN 1.409 nan 8.190 nan 0.000 0.437 78 G N 3.552 112.156 108.800 -0.325 0.000 2.513 78 G HA2 0.691 4.651 3.960 0.000 0.000 0.317 78 G HA3 0.691 4.651 3.960 0.000 0.000 0.317 78 G C -1.156 173.628 174.900 -0.193 0.000 1.277 78 G CA -0.831 44.090 45.100 -0.298 0.000 0.955 78 G HN 1.124 nan 8.290 nan 0.000 0.484 79 M N 2.651 122.192 119.600 -0.098 0.000 2.393 79 M HA 0.710 5.190 4.480 0.000 0.000 0.299 79 M C -0.933 175.356 176.300 -0.017 0.000 1.103 79 M CA -0.689 54.581 55.300 -0.049 0.000 0.910 79 M CB 2.230 34.803 32.600 -0.045 0.000 1.659 79 M HN 0.596 nan 8.290 nan 0.000 0.445 152 P HA 0.265 nan 4.420 nan 0.000 0.194 152 P C 0.785 178.036 177.300 -0.082 0.000 1.163 152 P CA 1.256 64.267 63.100 -0.147 0.000 0.865 152 P CB 0.256 31.769 31.700 -0.312 0.000 0.713 153 S N -2.455 113.180 115.700 -0.108 0.000 1.936 153 S HA 0.137 4.607 4.470 0.000 0.000 0.184 153 S C -0.282 174.334 174.600 0.027 0.000 0.757 153 S CA 0.048 58.245 58.200 -0.005 0.000 1.740 153 S CB -0.042 63.145 63.200 -0.023 0.000 1.156 153 S HN 0.340 nan 8.310 nan 0.000 0.474 154 V N 1.914 121.777 119.914 -0.084 0.000 2.817 154 V HA 0.797 4.917 4.120 0.000 0.000 0.303 154 V C -2.282 173.708 176.094 -0.172 0.000 1.151 154 V CA -0.731 61.562 62.300 -0.013 0.000 0.929 154 V CB 1.672 33.476 31.823 -0.032 0.000 1.030 154 V HN 0.305 nan 8.190 nan 0.000 0.427 155 F N 6.207 126.101 119.950 -0.092 0.000 2.443 155 F HA 0.744 5.271 4.527 0.000 0.000 0.335 155 F C -0.002 175.716 175.800 -0.137 0.000 1.104 155 F CA -0.793 57.143 58.000 -0.107 0.000 1.013 155 F CB 1.990 40.918 39.000 -0.120 0.000 1.136 155 F HN 0.320 nan 8.300 nan 0.000 0.470 156 L N 5.101 126.336 121.223 0.020 0.000 2.349 156 L HA 0.626 4.966 4.340 0.000 0.000 0.278 156 L C -1.204 175.644 176.870 -0.038 0.000 0.996 156 L CA -0.679 54.133 54.840 -0.046 0.000 0.825 156 L CB 1.542 43.562 42.059 -0.065 0.000 1.243 156 L HN 0.430 nan 8.230 nan 0.000 0.412 157 L N 2.678 123.847 121.223 -0.090 0.000 2.333 157 L HA 0.641 4.981 4.340 0.000 0.000 0.263 157 L C -0.656 176.084 176.870 -0.217 0.000 1.014 157 L CA -0.312 54.445 54.840 -0.138 0.000 0.820 157 L CB 2.084 44.043 42.059 -0.167 0.000 1.352 157 L HN 0.370 nan 8.230 nan 0.000 0.421 158 D N 1.483 121.759 120.400 -0.207 0.000 2.402 158 D HA 0.199 4.839 4.640 0.000 0.000 0.252 158 D C -0.686 175.501 176.300 -0.189 0.000 1.294 158 D CA -0.188 53.707 54.000 -0.176 0.000 0.948 158 D CB 0.922 41.678 40.800 -0.074 0.000 1.202 158 D HN 0.602 nan 8.370 nan 0.000 0.561 159 E N 1.738 121.775 120.200 -0.271 0.000 2.199 159 E HA -0.162 4.188 4.350 0.000 0.000 0.208 159 E C -1.641 174.875 176.600 -0.139 0.000 1.310 159 E CA 0.140 56.425 56.400 -0.191 0.000 0.709 159 E CB -1.089 28.578 29.700 -0.054 0.000 1.127 159 E HN 0.515 nan 8.360 nan 0.000 0.354 165 D N 0.546 120.956 120.400 0.017 0.000 2.362 165 D HA 0.318 4.958 4.640 0.000 0.000 0.242 165 D C 0.903 177.210 176.300 0.013 0.000 1.132 165 D CA 0.416 54.424 54.000 0.014 0.000 0.907 165 D CB 1.657 42.462 40.800 0.009 0.000 1.195 165 D HN 0.699 nan 8.370 nan 0.000 0.429 166 A N 1.945 124.771 122.820 0.011 0.000 1.903 166 A HA -0.250 4.070 4.320 0.000 0.000 0.219 166 A C 2.060 179.645 177.584 0.002 0.000 1.191 166 A CA 2.786 54.827 52.037 0.007 0.000 0.638 166 A CB -0.876 18.126 19.000 0.003 0.000 0.823 166 A HN 0.642 nan 8.150 nan 0.000 0.451 167 A N -0.835 121.985 122.820 0.001 0.000 1.883 167 A HA -0.072 4.248 4.320 0.000 0.000 0.217 167 A C 2.148 179.732 177.584 0.000 0.000 1.186 167 A CA 1.716 53.752 52.037 -0.002 0.000 0.624 167 A CB -0.519 18.480 19.000 -0.002 0.000 0.822 167 A HN 0.428 nan 8.150 nan 0.000 0.444 168 L N -0.688 120.538 121.223 0.005 0.000 2.027 168 L HA -0.107 4.234 4.340 0.000 0.000 0.206 168 L C 2.597 179.474 176.870 0.011 0.000 1.074 168 L CA 1.954 56.799 54.840 0.008 0.000 0.745 168 L CB -1.158 40.908 42.059 0.012 0.000 0.898 168 L HN 0.509 nan 8.230 nan 0.000 0.433 169 R N -0.660 119.848 120.500 0.014 0.000 2.119 169 R HA -0.184 4.156 4.340 0.000 0.000 0.246 169 R C 2.186 178.490 176.300 0.008 0.000 1.146 169 R CA 1.722 57.833 56.100 0.018 0.000 0.962 169 R CB -0.069 30.242 30.300 0.019 0.000 0.863 169 R HN 0.198 nan 8.270 nan 0.000 0.442 170 V N 0.660 120.572 119.914 -0.002 0.000 2.307 170 V HA -0.251 3.869 4.120 0.000 0.000 0.245 170 V C 2.279 178.364 176.094 -0.015 0.000 1.045 170 V CA 1.845 64.137 62.300 -0.014 0.000 1.024 170 V CB -0.427 31.385 31.823 -0.017 0.000 0.651 170 V HN 0.437 nan 8.190 nan 0.000 0.449 171 Q N -1.429 118.366 119.800 -0.007 0.000 2.119 171 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 171 Q C 2.205 178.204 176.000 -0.001 0.000 0.972 171 Q CA 1.578 57.377 55.803 -0.006 0.000 0.847 171 Q CB -0.235 28.502 28.738 -0.002 0.000 0.903 171 Q HN 0.452 nan 8.270 nan 0.000 0.433 172 M N 0.471 120.076 119.600 0.009 0.000 2.159 172 M HA -0.150 4.331 4.480 0.000 0.000 0.263 172 M C 1.706 178.016 176.300 0.017 0.000 1.063 172 M CA 1.647 56.961 55.300 0.022 0.000 1.110 172 M CB -0.028 32.595 32.600 0.039 0.000 1.374 172 M HN -0.000 nan 8.290 nan 0.000 0.411 173 R N -0.538 119.959 120.500 -0.005 0.000 2.080 173 R HA -0.141 4.199 4.340 0.000 0.000 0.236 173 R C 2.025 178.292 176.300 -0.054 0.000 1.137 173 R CA 1.621 57.693 56.100 -0.046 0.000 0.943 173 R CB -0.706 29.550 30.300 -0.075 0.000 0.846 173 R HN 0.307 nan 8.270 nan 0.000 0.431 174 I N 1.155 121.701 120.570 -0.041 0.000 2.208 174 I HA -0.229 3.941 4.170 0.000 0.000 0.245 174 I C 2.140 178.247 176.117 -0.015 0.000 1.097 174 I CA 1.483 62.761 61.300 -0.035 0.000 1.363 174 I CB -0.999 36.984 38.000 -0.028 0.000 1.051 174 I HN 0.134 nan 8.210 nan 0.000 0.413 175 E N 0.942 121.140 120.200 -0.003 0.000 2.051 175 E HA -0.149 4.201 4.350 0.000 0.000 0.192 175 E C 2.205 178.820 176.600 0.026 0.000 0.991 175 E CA 0.979 57.386 56.400 0.011 0.000 0.799 175 E CB -0.227 29.483 29.700 0.016 0.000 0.748 175 E HN 0.274 nan 8.360 nan 0.000 0.449 176 I N 0.417 121.008 120.570 0.036 0.000 2.361 176 I HA -0.180 3.990 4.170 0.000 0.000 0.251 176 I C 2.101 178.277 176.117 0.099 0.000 1.133 176 I CA 1.003 62.349 61.300 0.076 0.000 1.413 176 I CB -1.115 36.948 38.000 0.104 0.000 1.073 176 I HN -0.002 nan 8.210 nan 0.000 0.424 177 S N 0.680 116.395 115.700 0.026 0.000 2.345 177 S HA -0.121 4.349 4.470 0.000 0.000 0.220 177 S C 2.097 176.746 174.600 0.082 0.000 1.031 177 S CA 1.079 59.294 58.200 0.025 0.000 0.996 177 S CB -0.099 63.068 63.200 -0.055 0.000 0.882 177 S HN 0.393 nan 8.310 nan 0.000 0.445 178 R N 0.802 121.325 120.500 0.038 0.000 2.080 178 R HA -0.073 4.267 4.340 0.000 0.000 0.236 178 R C 2.436 178.757 176.300 0.035 0.000 1.137 178 R CA 1.452 57.569 56.100 0.027 0.000 0.943 178 R CB -0.769 29.537 30.300 0.010 0.000 0.846 178 R HN 0.345 nan 8.270 nan 0.000 0.431 179 L N 0.280 121.529 121.223 0.043 0.000 2.051 179 L HA -0.289 4.051 4.340 0.000 0.000 0.214 179 L C 2.501 179.393 176.870 0.037 0.000 1.076 179 L CA 1.948 56.803 54.840 0.025 0.000 0.758 179 L CB -0.312 41.758 42.059 0.018 0.000 0.890 179 L HN 0.278 nan 8.230 nan 0.000 0.433 180 H N -0.156 118.921 119.070 0.012 0.000 2.423 180 H HA -0.132 4.424 4.556 0.001 0.000 0.297 180 H C 2.171 177.517 175.328 0.029 0.000 1.075 180 H CA 1.779 57.849 56.048 0.037 0.000 1.342 180 H CB 0.130 30.026 29.762 0.224 0.000 1.395 180 H HN 0.296 nan 8.280 nan 0.000 0.530 181 K N -0.012 120.358 120.400 -0.050 0.000 2.025 181 K HA -0.077 4.243 4.320 0.000 0.000 0.207 181 K C 2.350 178.885 176.600 -0.109 0.000 1.049 181 K CA 0.982 57.206 56.287 -0.106 0.000 0.933 181 K CB 0.069 32.553 32.500 -0.026 0.000 0.714 181 K HN 0.246 nan 8.250 nan 0.000 0.438 182 R N 0.939 121.399 120.500 -0.065 0.000 2.151 182 R HA -0.122 4.218 4.340 0.000 0.000 0.220 182 R C 0.756 177.012 176.300 -0.074 0.000 1.120 182 R CA 1.047 57.114 56.100 -0.054 0.000 0.882 182 R CB -1.070 29.210 30.300 -0.033 0.000 0.806 182 R HN 0.088 nan 8.270 nan 0.000 0.440 183 L N -0.658 120.519 121.223 -0.075 0.000 2.410 183 L HA 0.337 4.677 4.340 0.000 0.000 0.273 183 L C 0.592 177.382 176.870 -0.133 0.000 1.152 183 L CA 0.239 55.034 54.840 -0.074 0.000 0.855 183 L CB 0.720 42.742 42.059 -0.061 0.000 1.129 183 L HN 0.196 nan 8.230 nan 0.000 0.463 184 G N 3.469 112.205 108.800 -0.108 0.000 4.464 184 G HA2 0.368 4.328 3.960 0.000 0.000 0.297 184 G HA3 0.368 4.328 3.960 0.000 0.000 0.297 184 G C 0.373 175.252 174.900 -0.035 0.000 1.342 184 G CA -0.653 44.354 45.100 -0.154 0.000 1.335 184 G HN 0.637 nan 8.290 nan 0.000 0.609 185 R N -0.182 120.325 120.500 0.011 0.000 2.553 185 R HA 0.465 4.805 4.340 0.000 0.000 0.263 185 R C -0.005 176.396 176.300 0.168 0.000 1.066 185 R CA -0.497 55.681 56.100 0.129 0.000 1.135 185 R CB 0.672 31.136 30.300 0.273 0.000 1.148 185 R HN 0.135 nan 8.270 nan 0.000 0.558 186 T N 2.218 116.886 114.554 0.191 0.000 2.884 186 T HA 0.278 4.628 4.350 0.000 0.000 0.298 186 T C -0.004 174.750 174.700 0.091 0.000 0.998 186 T CA 0.301 62.480 62.100 0.132 0.000 1.124 186 T CB 0.319 69.249 68.868 0.104 0.000 0.931 186 T HN 0.272 nan 8.240 nan 0.000 0.531 187 M N 4.322 123.835 119.600 -0.146 0.000 2.267 187 M HA 0.447 4.927 4.480 0.000 0.000 0.289 187 M C -1.247 174.823 176.300 -0.383 0.000 1.043 187 M CA -0.784 54.301 55.300 -0.358 0.000 0.928 187 M CB 2.170 34.205 32.600 -0.942 0.000 1.613 187 M HN 0.261 nan 8.290 nan 0.000 0.450 188 I N 3.442 123.873 120.570 -0.231 0.000 2.354 188 I HA 0.327 4.497 4.170 0.000 0.000 0.286 188 I C -1.089 174.924 176.117 -0.173 0.000 1.007 188 I CA -0.534 60.609 61.300 -0.263 0.000 1.167 188 I CB 0.658 38.435 38.000 -0.372 0.000 1.320 188 I HN 0.670 nan 8.210 nan 0.000 0.458 189 Y N 6.001 126.197 120.300 -0.172 0.000 2.387 189 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 189 Y C -0.596 175.287 175.900 -0.029 0.000 1.067 189 Y CA -0.513 57.575 58.100 -0.020 0.000 1.114 189 Y CB 1.830 40.447 38.460 0.262 0.000 1.208 189 Y HN 0.269 nan 8.280 nan 0.000 0.458 190 V N 5.233 125.087 119.914 -0.100 0.000 2.540 190 V HA 0.608 4.729 4.120 0.000 0.000 0.302 190 V C -0.621 175.485 176.094 0.019 0.000 1.035 190 V CA -0.322 61.998 62.300 0.033 0.000 0.873 190 V CB 1.883 33.705 31.823 -0.002 0.000 0.992 190 V HN 0.972 nan 8.190 nan 0.000 0.428 191 T N 2.032 116.683 114.554 0.163 0.000 2.754 191 T HA 0.460 4.810 4.350 0.000 0.000 0.296 191 T C 0.251 175.039 174.700 0.147 0.000 1.205 191 T CA -0.429 61.716 62.100 0.075 0.000 1.009 191 T CB 1.606 70.552 68.868 0.130 0.000 1.368 191 T HN 0.849 nan 8.240 nan 0.000 0.509 192 H N -1.174 118.024 119.070 0.213 0.000 2.986 192 H HA 0.281 4.837 4.556 0.000 0.000 0.267 192 H C -0.663 174.807 175.328 0.235 0.000 1.072 192 H CA -0.314 55.893 56.048 0.265 0.000 1.202 192 H CB 0.742 30.617 29.762 0.189 0.000 1.535 192 H HN 0.377 nan 8.280 nan 0.000 0.522 193 D N 2.712 123.126 120.400 0.023 0.000 2.396 193 D HA -0.008 4.632 4.640 0.000 0.000 0.225 193 D C 1.246 177.562 176.300 0.026 0.000 1.121 193 D CA -0.304 53.713 54.000 0.030 0.000 0.853 193 D CB 1.764 42.527 40.800 -0.062 0.000 1.043 193 D HN 0.472 nan 8.370 nan 0.000 0.500 194 Q N 2.280 122.039 119.800 -0.068 0.000 2.197 194 Q HA -0.186 4.155 4.340 0.000 0.000 0.207 194 Q C 1.510 177.490 176.000 -0.033 0.000 0.984 194 Q CA 1.611 57.384 55.803 -0.049 0.000 0.869 194 Q CB -0.545 28.037 28.738 -0.260 0.000 0.906 194 Q HN 0.306 nan 8.270 nan 0.000 0.426 195 V N 1.275 121.152 119.914 -0.062 0.000 2.343 195 V HA -0.261 3.859 4.120 0.000 0.000 0.247 195 V C 2.290 178.341 176.094 -0.072 0.000 1.051 195 V CA 2.246 64.506 62.300 -0.066 0.000 1.036 195 V CB -0.740 31.044 31.823 -0.065 0.000 0.654 195 V HN 0.441 nan 8.190 nan 0.000 0.451 196 E N 0.264 120.430 120.200 -0.056 0.000 2.110 196 E HA -0.212 4.138 4.350 0.000 0.000 0.193 196 E C 2.359 178.875 176.600 -0.139 0.000 0.988 196 E CA 1.320 57.666 56.400 -0.091 0.000 0.804 196 E CB -0.297 29.392 29.700 -0.018 0.000 0.745 196 E HN 0.615 nan 8.360 nan 0.000 0.458 197 A N 1.642 124.434 122.820 -0.047 0.000 1.851 197 A HA -0.216 4.104 4.320 0.000 0.000 0.216 197 A C 2.190 179.722 177.584 -0.087 0.000 1.195 197 A CA 1.491 53.511 52.037 -0.029 0.000 0.622 197 A CB -0.474 18.584 19.000 0.097 0.000 0.831 197 A HN 0.128 nan 8.150 nan 0.000 0.444 198 M N -0.323 119.241 119.600 -0.059 0.000 2.144 198 M HA -0.147 4.333 4.480 0.000 0.000 0.260 198 M C 2.111 178.330 176.300 -0.134 0.000 1.067 198 M CA 2.141 57.392 55.300 -0.081 0.000 1.095 198 M CB -1.807 30.743 32.600 -0.083 0.000 1.365 198 M HN 0.480 nan 8.290 nan 0.000 0.406 199 T N 0.640 115.096 114.554 -0.163 0.000 2.942 199 T HA 0.074 4.424 4.350 0.000 0.000 0.265 199 T C 1.977 176.509 174.700 -0.280 0.000 1.062 199 T CA 0.784 62.770 62.100 -0.191 0.000 1.139 199 T CB 0.109 68.876 68.868 -0.168 0.000 0.883 199 T HN 0.310 nan 8.240 nan 0.000 0.468 200 L N 0.085 121.064 121.223 -0.407 0.000 2.316 200 L HA 0.409 4.749 4.340 0.000 0.000 0.207 200 L C 1.489 177.826 176.870 -0.889 0.000 1.070 200 L CA -0.185 54.230 54.840 -0.709 0.000 0.820 200 L CB -0.432 41.040 42.059 -0.979 0.000 0.992 200 L HN 0.096 nan 8.230 nan 0.000 0.466 201 A N 0.283 122.756 122.820 -0.578 0.000 2.386 201 A HA 0.068 4.388 4.320 0.000 0.000 0.248 201 A C 0.367 177.849 177.584 -0.169 0.000 1.082 201 A CA -0.122 51.697 52.037 -0.364 0.000 0.789 201 A CB 0.265 19.201 19.000 -0.107 0.000 1.025 201 A HN 0.185 nan 8.150 nan 0.000 0.490 202 D N -0.390 119.994 120.400 -0.027 0.000 2.324 202 D HA 0.105 4.745 4.640 0.000 0.000 0.212 202 D C 0.360 176.708 176.300 0.081 0.000 0.984 202 D CA 1.058 55.091 54.000 0.056 0.000 0.885 202 D CB 0.383 41.268 40.800 0.142 0.000 0.996 202 D HN 0.577 nan 8.370 nan 0.000 0.505 203 K N 0.821 121.281 120.400 0.101 0.000 2.513 203 K HA 0.428 4.748 4.320 0.000 0.000 0.251 203 K C -1.500 175.184 176.600 0.139 0.000 0.939 203 K CA -0.441 55.917 56.287 0.119 0.000 0.793 203 K CB 1.837 34.413 32.500 0.126 0.000 1.241 203 K HN -0.182 nan 8.250 nan 0.000 0.431 204 I N 3.767 124.419 120.570 0.136 0.000 2.493 204 I HA 0.336 4.506 4.170 0.000 0.000 0.298 204 I C -0.556 175.664 176.117 0.172 0.000 0.998 204 I CA -1.252 60.147 61.300 0.166 0.000 1.137 204 I CB 2.031 40.118 38.000 0.146 0.000 1.310 204 I HN 0.367 nan 8.210 nan 0.000 0.445 205 V N 7.389 127.428 119.914 0.209 0.000 2.407 205 V HA 0.462 4.582 4.120 0.000 0.000 0.291 205 V C -0.644 175.500 176.094 0.084 0.000 1.018 205 V CA -0.363 62.005 62.300 0.113 0.000 0.842 205 V CB 1.751 33.593 31.823 0.032 0.000 0.996 205 V HN 0.424 nan 8.190 nan 0.000 0.426 206 V N 8.108 128.057 119.914 0.057 0.000 2.432 206 V HA 0.440 4.560 4.120 0.000 0.000 0.275 206 V C 0.222 176.290 176.094 -0.043 0.000 1.043 206 V CA -0.321 61.998 62.300 0.031 0.000 0.925 206 V CB 1.162 33.042 31.823 0.095 0.000 0.985 206 V HN 0.780 nan 8.190 nan 0.000 0.466 207 L N 4.349 125.518 121.223 -0.091 0.000 2.317 207 L HA 0.644 4.984 4.340 0.000 0.000 0.281 207 L C -0.678 176.041 176.870 -0.252 0.000 1.024 207 L CA -0.372 54.375 54.840 -0.156 0.000 0.810 207 L CB 1.863 43.847 42.059 -0.124 0.000 1.240 207 L HN 0.608 nan 8.230 nan 0.000 0.427 208 D N 2.832 122.989 120.400 -0.405 0.000 2.686 208 D HA 0.473 5.113 4.640 0.000 0.000 0.249 208 D C 0.234 176.291 176.300 -0.404 0.000 1.260 208 D CA -0.078 53.498 54.000 -0.706 0.000 0.910 208 D CB 1.784 41.707 40.800 -1.462 0.000 1.323 208 D HN 0.705 nan 8.370 nan 0.000 0.561 209 A N 2.997 125.657 122.820 -0.268 0.000 2.748 209 A HA 0.075 4.395 4.320 0.000 0.000 0.297 209 A C 1.603 179.115 177.584 -0.120 0.000 1.508 209 A CA 2.000 53.944 52.037 -0.155 0.000 0.799 209 A CB -2.007 16.899 19.000 -0.155 0.000 1.011 209 A HN 1.878 nan 8.150 nan 0.000 0.500 210 G N -1.853 106.878 108.800 -0.114 0.000 2.217 210 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 210 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 210 G C 0.184 175.017 174.900 -0.112 0.000 0.990 210 G CA 1.126 46.174 45.100 -0.085 0.000 0.627 210 G HN 2.215 nan 8.290 nan 0.000 0.522 211 R N -0.296 120.115 120.500 -0.148 0.000 2.573 211 R HA 0.728 5.068 4.340 0.000 0.000 0.272 211 R C -0.443 175.761 176.300 -0.161 0.000 1.009 211 R CA -0.728 55.286 56.100 -0.142 0.000 1.059 211 R CB 1.683 31.900 30.300 -0.138 0.000 1.112 211 R HN 0.162 nan 8.270 nan 0.000 0.517 212 V N 3.068 122.903 119.914 -0.132 0.000 2.353 212 V HA 0.186 4.307 4.120 0.000 0.000 0.264 212 V C 1.165 177.209 176.094 -0.083 0.000 1.049 212 V CA 0.312 62.538 62.300 -0.122 0.000 0.896 212 V CB 0.425 32.181 31.823 -0.113 0.000 1.025 212 V HN 1.045 nan 8.190 nan 0.000 0.475 213 A N 4.469 127.242 122.820 -0.078 0.000 1.969 213 A HA 0.004 4.324 4.320 0.000 0.000 0.218 213 A C 0.905 178.518 177.584 0.048 0.000 1.169 213 A CA 1.204 53.232 52.037 -0.015 0.000 0.635 213 A CB 0.045 19.074 19.000 0.048 0.000 0.810 213 A HN 0.803 nan 8.150 nan 0.000 0.445 214 Q N -2.479 117.351 119.800 0.049 0.000 2.736 214 Q HA 0.488 4.828 4.340 0.000 0.000 0.273 214 Q C -2.393 173.648 176.000 0.068 0.000 0.948 214 Q CA -0.528 55.319 55.803 0.074 0.000 0.854 214 Q CB 1.257 30.069 28.738 0.123 0.000 1.569 214 Q HN 0.118 nan 8.270 nan 0.000 0.405 215 V N 1.359 121.317 119.914 0.073 0.000 2.789 215 V HA 1.012 5.132 4.120 0.000 0.000 0.311 215 V C 0.090 176.245 176.094 0.102 0.000 1.073 215 V CA 0.373 62.720 62.300 0.079 0.000 0.921 215 V CB 1.675 33.530 31.823 0.053 0.000 1.009 215 V HN 1.010 nan 8.190 nan 0.000 0.426 216 G N 2.957 111.826 108.800 0.115 0.000 2.321 216 G HA2 0.251 4.211 3.960 0.000 0.000 0.298 216 G HA3 0.251 4.211 3.960 0.000 0.000 0.298 216 G C -1.513 173.464 174.900 0.128 0.000 1.385 216 G CA -1.088 44.087 45.100 0.125 0.000 0.856 216 G HN 0.576 nan 8.290 nan 0.000 0.584 217 K N 0.955 121.432 120.400 0.128 0.000 2.380 217 K HA 0.201 4.522 4.320 0.000 0.000 0.267 217 K C -1.576 175.093 176.600 0.114 0.000 0.990 217 K CA -0.976 55.378 56.287 0.113 0.000 0.946 217 K CB 1.160 33.729 32.500 0.114 0.000 0.937 217 K HN 0.081 nan 8.250 nan 0.000 0.491 218 P HA -0.218 nan 4.420 nan 0.000 0.215 218 P C 1.038 178.386 177.300 0.080 0.000 1.163 218 P CA 1.421 64.557 63.100 0.060 0.000 0.894 218 P CB 0.132 31.829 31.700 -0.004 0.000 0.791 219 L N -0.966 120.298 121.223 0.069 0.000 2.191 219 L HA -0.172 4.168 4.340 0.000 0.000 0.212 219 L C 2.341 179.337 176.870 0.211 0.000 1.103 219 L CA 1.410 56.300 54.840 0.084 0.000 0.769 219 L CB -0.762 41.374 42.059 0.128 0.000 0.908 219 L HN 0.080 nan 8.230 nan 0.000 0.438 220 E N -0.067 120.276 120.200 0.239 0.000 2.047 220 E HA -0.221 4.129 4.350 0.000 0.000 0.191 220 E C 2.132 178.907 176.600 0.291 0.000 0.987 220 E CA 0.946 57.538 56.400 0.322 0.000 0.799 220 E CB -0.013 29.842 29.700 0.259 0.000 0.752 220 E HN 0.227 nan 8.360 nan 0.000 0.449 221 L N -0.080 121.276 121.223 0.221 0.000 2.131 221 L HA -0.172 4.168 4.340 0.000 0.000 0.210 221 L C 2.138 179.118 176.870 0.183 0.000 1.092 221 L CA 1.520 56.483 54.840 0.204 0.000 0.759 221 L CB -0.672 41.497 42.059 0.183 0.000 0.903 221 L HN 0.221 nan 8.230 nan 0.000 0.435 222 Y N -1.195 119.111 120.300 0.010 0.000 2.243 222 Y HA -0.159 4.391 4.550 0.000 0.000 0.293 222 Y C 2.724 178.572 175.900 -0.087 0.000 1.124 222 Y CA 1.568 59.619 58.100 -0.082 0.000 1.159 222 Y CB -0.020 38.310 38.460 -0.216 0.000 1.008 222 Y HN 0.230 nan 8.280 nan 0.000 0.527 223 H N -1.729 117.311 119.070 -0.051 0.000 2.448 223 H HA 0.062 4.618 4.556 0.000 0.000 0.292 223 H C -0.317 174.635 175.328 -0.627 0.000 1.035 223 H CA 1.046 56.815 56.048 -0.466 0.000 1.349 223 H CB -0.034 29.277 29.762 -0.751 0.000 1.425 223 H HN 0.285 nan 8.280 nan 0.000 0.539 224 Y N 1.253 121.729 120.300 0.294 0.000 2.584 224 Y HA 0.285 4.836 4.550 0.000 0.000 0.358 224 Y C -2.342 173.695 175.900 0.229 0.000 1.028 224 Y CA -3.214 55.027 58.100 0.235 0.000 1.148 224 Y CB 0.725 39.286 38.460 0.167 0.000 1.126 224 Y HN 0.014 nan 8.280 nan 0.000 0.658 225 P HA 0.110 nan 4.420 nan 0.000 0.271 225 P C 0.537 178.045 177.300 0.346 0.000 1.216 225 P CA 0.237 63.518 63.100 0.303 0.000 0.776 225 P CB 1.995 33.847 31.700 0.255 0.000 0.881 226 A N 3.199 126.183 122.820 0.275 0.000 1.969 226 A HA -0.065 4.255 4.320 0.000 0.000 0.218 226 A C 0.629 178.386 177.584 0.288 0.000 1.169 226 A CA 1.613 53.795 52.037 0.242 0.000 0.635 226 A CB -0.735 18.370 19.000 0.175 0.000 0.810 226 A HN 0.739 nan 8.150 nan 0.000 0.445 227 D N -4.933 115.652 120.400 0.309 0.000 2.677 227 D HA 0.308 4.948 4.640 0.000 0.000 0.298 227 D C 0.634 176.979 176.300 0.074 0.000 1.250 227 D CA -0.848 53.328 54.000 0.292 0.000 0.888 227 D CB 0.305 41.211 40.800 0.176 0.000 1.397 227 D HN -0.213 nan 8.370 nan 0.000 0.461 228 R N -0.528 119.801 120.500 -0.286 0.000 2.103 228 R HA -0.113 4.227 4.340 0.000 0.000 0.242 228 R C 1.772 177.899 176.300 -0.289 0.000 1.142 228 R CA 1.189 56.844 56.100 -0.742 0.000 0.960 228 R CB -0.713 29.147 30.300 -0.733 0.000 0.858 228 R HN 0.591 nan 8.270 nan 0.000 0.439 229 F N 0.818 120.662 119.950 -0.176 0.000 2.069 229 F HA -0.243 4.284 4.527 0.000 0.000 0.298 229 F C 2.235 178.051 175.800 0.028 0.000 1.113 229 F CA 1.651 59.610 58.000 -0.069 0.000 1.214 229 F CB -0.493 38.470 39.000 -0.061 0.000 0.978 229 F HN -0.234 nan 8.300 nan 0.000 0.474 230 V N 0.592 120.570 119.914 0.107 0.000 2.407 230 V HA -0.303 3.817 4.120 0.000 0.000 0.248 230 V C 2.726 178.845 176.094 0.041 0.000 1.055 230 V CA 1.729 64.083 62.300 0.090 0.000 1.049 230 V CB -1.646 30.295 31.823 0.198 0.000 0.662 230 V HN 0.513 nan 8.190 nan 0.000 0.455 231 A N 0.331 123.169 122.820 0.029 0.000 2.019 231 A HA -0.056 4.264 4.320 0.000 0.000 0.219 231 A C 2.175 179.772 177.584 0.022 0.000 1.164 231 A CA 1.822 53.874 52.037 0.024 0.000 0.644 231 A CB -0.716 18.320 19.000 0.060 0.000 0.805 231 A HN 0.582 nan 8.150 nan 0.000 0.449 232 G N -3.243 105.565 108.800 0.012 0.000 3.126 232 G HA2 0.266 4.227 3.960 0.000 0.000 0.224 232 G HA3 0.266 4.227 3.960 0.000 0.000 0.224 232 G C 0.862 175.720 174.900 -0.069 0.000 1.142 232 G CA 0.471 45.592 45.100 0.036 0.000 0.759 232 G HN 0.420 nan 8.290 nan 0.000 0.550 233 F N 0.471 120.260 119.950 -0.268 0.000 2.559 233 F HA 0.500 5.027 4.527 0.000 0.000 0.286 233 F C 0.691 176.428 175.800 -0.107 0.000 1.108 233 F CA -0.407 57.434 58.000 -0.264 0.000 1.436 233 F CB 0.560 39.286 39.000 -0.456 0.000 1.130 233 F HN -0.160 nan 8.300 nan 0.000 0.584 234 I N 1.151 121.732 120.570 0.017 0.000 2.312 234 I HA 0.532 4.702 4.170 0.000 0.000 0.290 234 I C -0.166 175.952 176.117 0.002 0.000 1.008 234 I CA -0.241 61.072 61.300 0.023 0.000 1.226 234 I CB 0.773 38.861 38.000 0.146 0.000 1.371 234 I HN 0.226 nan 8.210 nan 0.000 0.468 235 G N 3.464 112.248 108.800 -0.026 0.000 2.661 235 G HA2 -0.076 3.884 3.960 0.000 0.000 0.262 235 G HA3 -0.076 3.884 3.960 0.000 0.000 0.262 235 G C 0.087 174.948 174.900 -0.065 0.000 1.310 235 G CA -0.399 44.705 45.100 0.006 0.000 1.160 235 G HN 0.541 nan 8.290 nan 0.000 0.598 236 S N 1.524 117.187 115.700 -0.061 0.000 2.470 236 S HA -0.142 4.329 4.470 0.000 0.000 0.255 236 S C -1.017 173.538 174.600 -0.075 0.000 1.058 236 S CA 1.945 60.099 58.200 -0.076 0.000 1.310 236 S CB -0.778 62.382 63.200 -0.066 0.000 1.222 236 S HN 0.637 nan 8.310 nan 0.000 0.431 237 P HA 0.323 nan 4.420 nan 0.000 0.293 237 P C -0.499 176.751 177.300 -0.084 0.000 1.300 237 P CA -0.333 62.728 63.100 -0.065 0.000 0.792 237 P CB 0.643 32.306 31.700 -0.061 0.000 0.925 238 K N 3.656 124.004 120.400 -0.086 0.000 2.591 238 K HA -0.031 4.290 4.320 0.000 0.000 0.280 238 K C 0.359 176.861 176.600 -0.163 0.000 0.964 238 K CA 0.025 56.252 56.287 -0.100 0.000 1.014 238 K CB 0.252 32.720 32.500 -0.052 0.000 0.877 238 K HN 0.480 nan 8.250 nan 0.000 0.502 239 M N 3.546 122.997 119.600 -0.249 0.000 2.249 239 M HA -0.030 4.451 4.480 0.000 0.000 0.340 239 M C -0.588 175.315 176.300 -0.661 0.000 1.166 239 M CA 0.326 55.361 55.300 -0.441 0.000 1.115 239 M CB 0.347 32.599 32.600 -0.581 0.000 1.606 239 M HN 0.598 nan 8.290 nan 0.000 0.448 240 N N 2.954 121.354 118.700 -0.500 0.000 2.525 240 N HA 0.383 5.123 4.740 0.000 0.000 0.271 240 N C -1.756 173.400 175.510 -0.591 0.000 1.194 240 N CA 0.186 53.006 53.050 -0.383 0.000 0.964 240 N CB 0.615 39.008 38.487 -0.156 0.000 1.126 240 N HN 0.363 nan 8.380 nan 0.000 0.452 241 F N 1.289 121.253 119.950 0.024 0.000 2.539 241 F HA 0.402 4.929 4.527 0.000 0.000 0.328 241 F C -0.664 175.164 175.800 0.046 0.000 1.148 241 F CA -0.670 57.358 58.000 0.047 0.000 0.940 241 F CB 0.914 39.923 39.000 0.015 0.000 1.194 241 F HN 0.083 nan 8.300 nan 0.000 0.438 242 L N 5.745 127.111 121.223 0.238 0.000 2.313 242 L HA 0.520 4.860 4.340 0.000 0.000 0.283 242 L C -2.435 174.519 176.870 0.141 0.000 1.013 242 L CA -2.099 52.828 54.840 0.146 0.000 0.816 242 L CB 1.911 44.026 42.059 0.092 0.000 1.236 242 L HN 0.286 nan 8.230 nan 0.000 0.419 243 P HA 0.152 nan 4.420 nan 0.000 0.276 243 P C -0.691 176.643 177.300 0.056 0.000 1.253 243 P CA -0.054 63.092 63.100 0.077 0.000 0.766 243 P CB 1.513 33.245 31.700 0.054 0.000 0.845 244 V N 0.807 120.753 119.914 0.053 0.000 3.126 244 V HA 0.681 4.801 4.120 0.000 0.000 0.314 244 V C -0.607 175.493 176.094 0.011 0.000 1.138 244 V CA -1.287 61.028 62.300 0.025 0.000 1.034 244 V CB 2.465 34.300 31.823 0.021 0.000 1.075 244 V HN 0.371 nan 8.190 nan 0.000 0.442 245 K N 1.234 121.628 120.400 -0.011 0.000 2.413 245 K HA 0.648 4.969 4.320 0.000 0.000 0.257 245 K C -1.077 175.495 176.600 -0.046 0.000 0.946 245 K CA -0.723 55.552 56.287 -0.021 0.000 0.823 245 K CB 2.017 34.504 32.500 -0.022 0.000 1.109 245 K HN 0.921 nan 8.250 nan 0.000 0.427 246 V N 4.674 124.561 119.914 -0.044 0.000 2.521 246 V HA 0.098 4.218 4.120 0.000 0.000 0.286 246 V C 0.679 176.720 176.094 -0.089 0.000 1.034 246 V CA 0.967 63.223 62.300 -0.074 0.000 1.045 246 V CB 0.976 32.769 31.823 -0.050 0.000 0.974 246 V HN 1.017 nan 8.190 nan 0.000 0.480 247 T N 3.220 117.687 114.554 -0.145 0.000 3.044 247 T HA 0.714 5.064 4.350 0.000 0.000 0.260 247 T C 0.241 174.845 174.700 -0.160 0.000 1.019 247 T CA 0.343 62.358 62.100 -0.142 0.000 0.921 247 T CB 0.268 69.038 68.868 -0.164 0.000 1.053 247 T HN 1.807 nan 8.240 nan 0.000 0.533 248 A N 0.889 123.591 122.820 -0.196 0.000 2.586 248 A HA 0.618 4.939 4.320 0.000 0.000 0.298 248 A C -0.333 177.215 177.584 -0.061 0.000 1.013 248 A CA -0.487 51.468 52.037 -0.137 0.000 0.707 248 A CB 0.593 19.469 19.000 -0.206 0.000 1.276 248 A HN 0.695 nan 8.150 nan 0.000 0.414 249 T N -0.956 113.674 114.554 0.128 0.000 2.888 249 T HA 1.090 5.440 4.350 0.000 0.000 0.288 249 T C -0.015 174.863 174.700 0.296 0.000 1.063 249 T CA 0.054 62.285 62.100 0.218 0.000 1.010 249 T CB 1.697 70.631 68.868 0.111 0.000 1.214 249 T HN 2.626 nan 8.240 nan 0.000 0.533 250 A N 0.301 123.257 122.820 0.227 0.000 2.483 250 A HA 0.684 5.004 4.320 0.000 0.000 0.306 250 A C -1.753 175.864 177.584 0.055 0.000 1.137 250 A CA -1.006 51.095 52.037 0.106 0.000 0.626 250 A CB 0.186 19.187 19.000 0.002 0.000 1.352 250 A HN 0.813 nan 8.150 nan 0.000 0.508 251 I N 1.721 122.291 120.570 0.001 0.000 2.371 251 I HA 0.325 4.496 4.170 0.000 0.000 0.290 251 I C -0.267 175.841 176.117 -0.015 0.000 1.028 251 I CA 0.376 61.673 61.300 -0.005 0.000 1.345 251 I CB 0.355 38.344 38.000 -0.019 0.000 1.407 251 I HN 0.518 nan 8.210 nan 0.000 0.501 252 D N 4.300 124.701 120.400 0.001 0.000 2.723 252 D HA -0.238 4.402 4.640 0.000 0.000 0.236 252 D C -0.066 176.241 176.300 0.011 0.000 1.138 252 D CA 0.868 54.868 54.000 -0.001 0.000 0.676 252 D CB -0.592 40.197 40.800 -0.019 0.000 1.069 252 D HN 0.758 nan 8.370 nan 0.000 0.430 253 Q N -0.854 118.982 119.800 0.059 0.000 2.518 253 Q HA 0.387 4.727 4.340 0.000 0.000 0.254 253 Q C -2.054 174.142 176.000 0.327 0.000 0.962 253 Q CA -0.582 55.306 55.803 0.142 0.000 0.982 253 Q CB 1.819 30.547 28.738 -0.017 0.000 1.516 253 Q HN -0.003 nan 8.270 nan 0.000 0.426 254 V N 3.122 123.257 119.914 0.368 0.000 2.656 254 V HA 0.491 4.611 4.120 0.000 0.000 0.307 254 V C -0.754 175.395 176.094 0.091 0.000 1.051 254 V CA -0.685 61.764 62.300 0.247 0.000 0.893 254 V CB 1.894 33.767 31.823 0.083 0.000 0.999 254 V HN 0.761 nan 8.190 nan 0.000 0.426 255 Q N 3.107 122.667 119.800 -0.400 0.000 2.312 255 Q HA 0.806 5.146 4.340 0.000 0.000 0.263 255 Q C -1.239 174.503 176.000 -0.430 0.000 0.995 255 Q CA -0.507 54.805 55.803 -0.819 0.000 0.853 255 Q CB 2.234 29.817 28.738 -1.924 0.000 1.300 255 Q HN 0.808 nan 8.270 nan 0.000 0.448 256 V N 0.307 120.037 119.914 -0.307 0.000 3.130 256 V HA 0.688 4.808 4.120 0.000 0.000 0.310 256 V C -1.211 174.789 176.094 -0.156 0.000 1.158 256 V CA -0.975 61.218 62.300 -0.180 0.000 1.029 256 V CB 1.814 33.580 31.823 -0.095 0.000 1.057 256 V HN 0.959 nan 8.190 nan 0.000 0.436 257 E N 2.887 123.024 120.200 -0.106 0.000 2.171 257 E HA 0.629 4.979 4.350 0.000 0.000 0.271 257 E C -1.090 175.483 176.600 -0.045 0.000 0.916 257 E CA -0.913 55.439 56.400 -0.081 0.000 0.774 257 E CB 2.071 31.726 29.700 -0.074 0.000 1.128 257 E HN 0.751 nan 8.360 nan 0.000 0.403 258 L N 4.580 125.782 121.223 -0.035 0.000 2.426 258 L HA 0.162 4.502 4.340 0.000 0.000 0.271 258 L C -1.182 175.683 176.870 -0.009 0.000 1.169 258 L CA -1.711 53.120 54.840 -0.014 0.000 0.836 258 L CB 0.471 42.523 42.059 -0.013 0.000 1.112 258 L HN 0.603 nan 8.230 nan 0.000 0.465 259 P HA -0.142 nan 4.420 nan 0.000 0.234 259 P C 0.167 177.469 177.300 0.003 0.000 1.162 259 P CA 0.776 63.880 63.100 0.006 0.000 0.759 259 P CB 0.071 31.782 31.700 0.018 0.000 0.813 260 M N -0.015 119.584 119.600 -0.001 0.000 2.251 260 M HA 0.075 4.555 4.480 0.000 0.000 0.343 260 M C -1.594 174.703 176.300 -0.005 0.000 1.245 260 M CA -1.994 53.304 55.300 -0.002 0.000 1.061 260 M CB -0.976 31.620 32.600 -0.007 0.000 1.723 260 M HN -0.221 nan 8.290 nan 0.000 0.449 261 P HA -0.061 nan 4.420 nan 0.000 0.236 261 P C 0.966 178.261 177.300 -0.007 0.000 1.172 261 P CA 0.887 63.985 63.100 -0.004 0.000 0.759 261 P CB -0.024 31.675 31.700 -0.002 0.000 0.843 262 N N 0.257 118.952 118.700 -0.009 0.000 2.325 262 N HA -0.004 4.736 4.740 0.000 0.000 0.182 262 N C 0.296 175.796 175.510 -0.016 0.000 1.088 262 N CA 0.101 53.144 53.050 -0.012 0.000 0.879 262 N CB -0.003 38.477 38.487 -0.012 0.000 0.983 262 N HN -0.120 nan 8.380 nan 0.000 0.471 263 R N 1.313 121.803 120.500 -0.017 0.000 3.358 263 R HA -0.219 4.121 4.340 0.000 0.000 0.248 263 R C -0.084 176.197 176.300 -0.033 0.000 0.981 263 R CA 0.354 56.440 56.100 -0.024 0.000 0.662 263 R CB -2.103 28.183 30.300 -0.024 0.000 1.037 263 R HN 0.557 nan 8.270 nan 0.000 0.460 264 Q N 1.502 121.284 119.800 -0.030 0.000 2.315 264 Q HA -0.041 4.299 4.340 0.000 0.000 0.289 264 Q C -0.343 175.624 176.000 -0.054 0.000 1.044 264 Q CA 0.669 56.452 55.803 -0.034 0.000 0.920 264 Q CB 0.604 29.326 28.738 -0.026 0.000 1.214 264 Q HN 0.237 nan 8.270 nan 0.000 0.392 265 Q N 2.254 122.011 119.800 -0.072 0.000 2.256 265 Q HA 0.526 4.866 4.340 0.000 0.000 0.257 265 Q C -1.190 174.732 176.000 -0.130 0.000 0.936 265 Q CA -0.701 55.025 55.803 -0.128 0.000 0.903 265 Q CB 2.040 30.676 28.738 -0.169 0.000 1.263 265 Q HN 0.407 nan 8.270 nan 0.000 0.440 266 V N 1.646 121.461 119.914 -0.164 0.000 2.709 266 V HA 0.363 4.483 4.120 0.000 0.000 0.308 266 V C -1.165 174.852 176.094 -0.129 0.000 1.062 266 V CA -1.056 61.188 62.300 -0.092 0.000 0.901 266 V CB 1.466 33.272 31.823 -0.029 0.000 1.003 266 V HN 0.727 nan 8.190 nan 0.000 0.425 267 W N 4.310 125.599 121.300 -0.017 0.000 2.316 267 W HA 0.688 5.348 4.660 0.000 0.000 0.311 267 W C -0.346 176.156 176.519 -0.028 0.000 1.217 267 W CA -0.317 57.016 57.345 -0.019 0.000 1.199 267 W CB 1.023 30.472 29.460 -0.017 0.000 1.202 267 W HN 0.326 nan 8.180 nan 0.000 0.528 268 L N 6.309 127.674 121.223 0.238 0.000 2.325 268 L HA 0.339 4.679 4.340 0.000 0.000 0.281 268 L C -1.730 175.207 176.870 0.111 0.000 1.004 268 L CA -2.204 52.702 54.840 0.111 0.000 0.823 268 L CB 1.845 43.926 42.059 0.037 0.000 1.236 268 L HN 0.175 nan 8.230 nan 0.000 0.415 269 P HA 0.021 nan 4.420 nan 0.000 0.235 269 P C -0.410 176.910 177.300 0.033 0.000 1.720 269 P CA 0.124 63.254 63.100 0.050 0.000 1.003 269 P CB -0.265 31.462 31.700 0.045 0.000 1.968 270 V N -2.236 117.699 119.914 0.035 0.000 2.769 270 V HA 0.346 4.466 4.120 0.000 0.000 0.312 270 V C 1.800 177.904 176.094 0.016 0.000 1.058 270 V CA -1.005 61.300 62.300 0.008 0.000 0.952 270 V CB 1.697 33.507 31.823 -0.022 0.000 1.019 270 V HN 0.149 nan 8.190 nan 0.000 0.445 271 E N 2.132 122.332 120.200 0.000 0.000 2.246 271 E HA -0.435 3.915 4.350 0.000 0.000 0.232 271 E C 1.440 178.049 176.600 0.015 0.000 1.087 271 E CA 3.466 59.866 56.400 0.001 0.000 0.964 271 E CB -0.214 29.484 29.700 -0.004 0.000 0.827 271 E HN 1.667 nan 8.360 nan 0.000 0.476 272 S N -1.569 114.145 115.700 0.022 0.000 3.018 272 S HA -0.277 4.193 4.470 0.000 0.000 0.274 272 S C 0.556 175.172 174.600 0.027 0.000 1.300 272 S CA 1.414 59.636 58.200 0.036 0.000 1.179 272 S CB -1.516 61.717 63.200 0.055 0.000 1.427 272 S HN 0.521 nan 8.310 nan 0.000 0.668 273 R N 1.392 121.903 120.500 0.018 0.000 0.631 273 R HA -0.019 4.322 4.340 0.000 0.000 0.045 273 R C 0.428 176.739 176.300 0.019 0.000 0.423 273 R CA 0.942 57.052 56.100 0.016 0.000 2.169 273 R CB -0.536 29.772 30.300 0.013 0.000 0.471 273 R HN 0.435 nan 8.270 nan 0.000 0.808 274 D N 1.008 121.419 120.400 0.019 0.000 2.569 274 D HA -0.013 4.627 4.640 0.000 0.000 0.254 274 D C -1.351 174.961 176.300 0.021 0.000 1.274 274 D CA 0.484 54.496 54.000 0.020 0.000 1.306 274 D CB -0.426 40.387 40.800 0.021 0.000 1.139 274 D HN 0.181 nan 8.370 nan 0.000 0.511 275 V N 3.521 123.447 119.914 0.020 0.000 2.653 275 V HA 0.297 4.417 4.120 0.000 0.000 0.298 275 V C -1.315 174.789 176.094 0.018 0.000 1.097 275 V CA -0.659 61.653 62.300 0.019 0.000 0.908 275 V CB 1.633 33.468 31.823 0.019 0.000 1.024 275 V HN 0.315 nan 8.190 nan 0.000 0.435 276 Q N 4.159 123.966 119.800 0.013 0.000 2.266 276 Q HA 0.630 4.970 4.340 0.000 0.000 0.261 276 Q C -0.523 175.479 176.000 0.002 0.000 0.985 276 Q CA -0.944 54.865 55.803 0.010 0.000 0.873 276 Q CB 2.712 31.455 28.738 0.009 0.000 1.306 276 Q HN 0.691 nan 8.270 nan 0.000 0.447 277 V N 1.371 121.284 119.914 -0.001 0.000 2.814 277 V HA 0.050 4.170 4.120 0.000 0.000 0.307 277 V C 1.377 177.463 176.094 -0.013 0.000 1.089 277 V CA 1.997 64.289 62.300 -0.013 0.000 1.212 277 V CB 0.296 32.113 31.823 -0.011 0.000 0.912 277 V HN 1.170 nan 8.190 nan 0.000 0.497 278 G N 2.978 111.766 108.800 -0.021 0.000 2.225 278 G HA2 -0.133 3.827 3.960 0.000 0.000 0.254 278 G HA3 -0.133 3.827 3.960 0.000 0.000 0.254 278 G C 0.475 175.369 174.900 -0.009 0.000 0.988 278 G CA 0.222 45.313 45.100 -0.016 0.000 0.625 278 G HN 1.619 nan 8.290 nan 0.000 0.527 279 A N 0.244 123.060 122.820 -0.006 0.000 2.445 279 A HA 0.542 4.862 4.320 0.000 0.000 0.242 279 A C 0.413 178.000 177.584 0.004 0.000 1.075 279 A CA 0.125 52.163 52.037 0.002 0.000 0.777 279 A CB 0.195 19.200 19.000 0.008 0.000 1.013 279 A HN 0.396 nan 8.150 nan 0.000 0.493 280 N N 1.616 120.323 118.700 0.012 0.000 2.434 280 N HA 0.533 5.273 4.740 0.000 0.000 0.272 280 N C -0.495 175.034 175.510 0.032 0.000 1.040 280 N CA 0.219 53.280 53.050 0.017 0.000 0.956 280 N CB 1.294 39.791 38.487 0.016 0.000 1.108 280 N HN 0.644 nan 8.380 nan 0.000 0.481 281 M N -0.254 119.372 119.600 0.043 0.000 2.745 281 M HA 0.325 4.805 4.480 0.000 0.000 0.290 281 M C -0.289 176.077 176.300 0.109 0.000 1.262 281 M CA -0.851 54.494 55.300 0.075 0.000 0.795 281 M CB 1.940 34.577 32.600 0.062 0.000 1.758 281 M HN 0.211 nan 8.290 nan 0.000 0.461 282 S N 1.357 117.170 115.700 0.188 0.000 2.474 282 S HA 0.581 5.052 4.470 0.000 0.000 0.321 282 S C -1.235 173.590 174.600 0.375 0.000 1.080 282 S CA -0.704 57.661 58.200 0.276 0.000 1.106 282 S CB 0.577 63.941 63.200 0.273 0.000 0.984 282 S HN 0.581 nan 8.310 nan 0.000 0.464 283 L N 5.539 126.934 121.223 0.288 0.000 2.276 283 L HA 0.757 5.097 4.340 0.000 0.000 0.286 283 L C 0.384 177.457 176.870 0.339 0.000 1.061 283 L CA -0.211 54.771 54.840 0.237 0.000 0.807 283 L CB 0.578 42.711 42.059 0.124 0.000 1.177 283 L HN 0.731 nan 8.230 nan 0.000 0.429 284 G N 5.457 114.476 108.800 0.364 0.000 2.417 284 G HA2 0.586 4.546 3.960 0.000 0.000 0.320 284 G HA3 0.586 4.546 3.960 0.000 0.000 0.320 284 G C -1.563 173.409 174.900 0.120 0.000 1.204 284 G CA -0.364 44.883 45.100 0.245 0.000 0.923 284 G HN 0.532 nan 8.290 nan 0.000 0.466 285 I N 1.236 121.776 120.570 -0.050 0.000 2.571 285 I HA 0.446 4.616 4.170 0.000 0.000 0.289 285 I C 0.023 176.118 176.117 -0.036 0.000 1.115 285 I CA -0.897 60.415 61.300 0.019 0.000 1.045 285 I CB 1.719 39.743 38.000 0.040 0.000 1.238 285 I HN 0.489 nan 8.210 nan 0.000 0.424 286 R N 7.498 128.042 120.500 0.074 0.000 2.594 286 R HA 0.268 4.608 4.340 0.000 0.000 0.272 286 R C -1.758 174.577 176.300 0.059 0.000 1.074 286 R CA -1.195 54.941 56.100 0.062 0.000 1.105 286 R CB 0.213 30.655 30.300 0.237 0.000 1.008 286 R HN 0.415 nan 8.270 nan 0.000 0.472 287 P HA -0.199 nan 4.420 nan 0.000 0.216 287 P C 0.234 177.514 177.300 -0.032 0.000 1.153 287 P CA 1.406 64.500 63.100 -0.009 0.000 0.858 287 P CB 0.275 31.931 31.700 -0.074 0.000 0.789 288 E N -2.009 118.109 120.200 -0.136 0.000 2.268 288 E HA -0.165 4.185 4.350 0.000 0.000 0.195 288 E C 1.508 177.995 176.600 -0.188 0.000 0.995 288 E CA 0.980 57.245 56.400 -0.225 0.000 0.836 288 E CB -0.907 28.597 29.700 -0.327 0.000 0.763 288 E HN 0.504 nan 8.360 nan 0.000 0.491 289 H N -0.363 118.754 119.070 0.078 0.000 2.551 289 H HA 0.217 4.773 4.556 0.000 0.000 0.271 289 H C 0.387 175.782 175.328 0.112 0.000 0.984 289 H CA -0.070 56.032 56.048 0.091 0.000 1.164 289 H CB 0.197 30.003 29.762 0.072 0.000 1.437 289 H HN 0.137 nan 8.280 nan 0.000 0.550 290 L N 1.566 122.949 121.223 0.267 0.000 2.452 290 L HA 0.133 4.473 4.340 0.000 0.000 0.267 290 L C 0.232 177.272 176.870 0.284 0.000 1.188 290 L CA -0.101 54.888 54.840 0.248 0.000 0.821 290 L CB 0.866 43.103 42.059 0.296 0.000 1.102 290 L HN -0.066 nan 8.230 nan 0.000 0.470 291 L N 3.286 124.589 121.223 0.134 0.000 2.344 291 L HA 0.346 4.686 4.340 0.000 0.000 0.272 291 L C -1.252 175.633 176.870 0.025 0.000 1.035 291 L CA -1.634 53.272 54.840 0.110 0.000 0.807 291 L CB 1.215 43.303 42.059 0.050 0.000 1.237 291 L HN 0.436 nan 8.230 nan 0.000 0.442 292 P HA -0.267 nan 4.420 nan 0.000 0.218 292 P C 0.856 178.069 177.300 -0.145 0.000 1.146 292 P CA 1.883 64.996 63.100 0.020 0.000 0.820 292 P CB 0.458 32.202 31.700 0.073 0.000 0.778 293 S N -2.281 113.346 115.700 -0.122 0.000 1.513 293 S HA -0.121 4.349 4.470 0.000 0.000 0.248 293 S C 1.075 175.616 174.600 -0.098 0.000 0.861 293 S CA 0.977 59.086 58.200 -0.152 0.000 1.179 293 S CB -2.436 60.607 63.200 -0.263 0.000 1.374 293 S HN 0.061 nan 8.310 nan 0.000 0.512 294 D N 1.394 121.751 120.400 -0.071 0.000 2.228 294 D HA 0.075 4.715 4.640 0.000 0.000 0.203 294 D C 0.886 177.166 176.300 -0.033 0.000 0.988 294 D CA 1.465 55.438 54.000 -0.044 0.000 0.864 294 D CB -0.284 40.503 40.800 -0.022 0.000 0.928 294 D HN 0.705 nan 8.370 nan 0.000 0.469 295 I N 1.230 121.782 120.570 -0.030 0.000 2.269 295 I HA 0.195 4.365 4.170 0.000 0.000 0.293 295 I C 1.109 177.208 176.117 -0.030 0.000 1.106 295 I CA -0.714 60.574 61.300 -0.020 0.000 1.248 295 I CB 0.900 38.897 38.000 -0.006 0.000 1.444 295 I HN -0.131 nan 8.210 nan 0.000 0.497 296 A N 4.706 127.509 122.820 -0.028 0.000 2.550 296 A HA 0.042 4.362 4.320 0.000 0.000 0.238 296 A C 0.157 177.727 177.584 -0.023 0.000 1.783 296 A CA 0.178 52.197 52.037 -0.031 0.000 0.940 296 A CB -0.202 18.783 19.000 -0.024 0.000 1.597 296 A HN 0.783 nan 8.150 nan 0.000 0.713 297 D N -2.341 118.050 120.400 -0.016 0.000 4.478 297 D HA 0.094 4.735 4.640 0.000 0.000 0.238 297 D C -0.459 175.834 176.300 -0.013 0.000 1.056 297 D CA 1.222 55.218 54.000 -0.008 0.000 1.245 297 D CB -1.488 39.311 40.800 -0.002 0.000 0.794 297 D HN 1.569 nan 8.370 nan 0.000 0.394 298 V N 0.547 120.453 119.914 -0.014 0.000 4.190 298 V HA -0.275 3.845 4.120 0.000 0.000 0.437 298 V C 0.248 176.324 176.094 -0.030 0.000 0.680 298 V CA 0.727 63.017 62.300 -0.018 0.000 1.799 298 V CB -1.206 30.611 31.823 -0.011 0.000 2.188 298 V HN 0.508 nan 8.190 nan 0.000 0.488 299 I N 5.170 125.718 120.570 -0.038 0.000 2.530 299 I HA 0.765 4.935 4.170 0.000 0.000 0.297 299 I C 0.022 176.108 176.117 -0.052 0.000 1.011 299 I CA -0.436 60.830 61.300 -0.057 0.000 1.107 299 I CB 1.996 39.956 38.000 -0.067 0.000 1.285 299 I HN 0.417 nan 8.210 nan 0.000 0.436 300 L N 4.627 125.811 121.223 -0.065 0.000 2.356 300 L HA 0.622 4.962 4.340 0.000 0.000 0.277 300 L C -0.502 176.331 176.870 -0.062 0.000 0.996 300 L CA -0.529 54.283 54.840 -0.048 0.000 0.822 300 L CB 1.900 43.940 42.059 -0.032 0.000 1.256 300 L HN 0.619 nan 8.230 nan 0.000 0.413 301 E N 1.690 121.865 120.200 -0.042 0.000 2.256 301 E HA 0.805 5.155 4.350 0.000 0.000 0.267 301 E C -0.762 175.839 176.600 0.003 0.000 0.892 301 E CA -0.510 55.868 56.400 -0.037 0.000 0.775 301 E CB 2.618 32.291 29.700 -0.045 0.000 1.207 301 E HN 0.721 nan 8.360 nan 0.000 0.420 302 G N 2.041 110.861 108.800 0.034 0.000 2.554 302 G HA2 0.186 4.146 3.960 0.000 0.000 0.306 302 G HA3 0.186 4.146 3.960 0.000 0.000 0.306 302 G C -1.561 173.383 174.900 0.074 0.000 1.320 302 G CA -0.733 44.396 45.100 0.050 0.000 0.800 302 G HN 0.536 nan 8.290 nan 0.000 0.481 303 E N 0.076 120.314 120.200 0.064 0.000 2.156 303 E HA 0.495 4.845 4.350 0.000 0.000 0.279 303 E C -0.376 176.263 176.600 0.066 0.000 0.965 303 E CA -0.596 55.842 56.400 0.063 0.000 0.789 303 E CB 1.682 31.408 29.700 0.043 0.000 1.098 303 E HN 0.236 nan 8.360 nan 0.000 0.397 304 V N 5.423 125.375 119.914 0.064 0.000 2.493 304 V HA -0.073 4.048 4.120 0.000 0.000 0.292 304 V C 0.965 177.077 176.094 0.030 0.000 1.016 304 V CA 0.187 62.510 62.300 0.039 0.000 1.097 304 V CB 0.959 32.782 31.823 0.000 0.000 0.947 304 V HN 0.792 nan 8.190 nan 0.000 0.479 305 Q N 3.646 123.472 119.800 0.043 0.000 2.304 305 Q HA 0.255 4.595 4.340 0.000 0.000 0.204 305 Q C 0.055 176.048 176.000 -0.013 0.000 0.936 305 Q CA 0.766 56.586 55.803 0.028 0.000 0.878 305 Q CB 0.847 29.619 28.738 0.058 0.000 0.983 305 Q HN 0.623 nan 8.270 nan 0.000 0.516 306 V N 0.357 120.258 119.914 -0.022 0.000 2.888 306 V HA 0.494 4.614 4.120 0.000 0.000 0.309 306 V C -0.864 175.175 176.094 -0.090 0.000 1.114 306 V CA -0.875 61.352 62.300 -0.121 0.000 0.940 306 V CB 2.698 34.306 31.823 -0.359 0.000 1.021 306 V HN -0.209 nan 8.190 nan 0.000 0.426 307 V N 2.720 122.575 119.914 -0.099 0.000 2.482 307 V HA 0.452 4.572 4.120 0.000 0.000 0.295 307 V C -0.482 175.565 176.094 -0.080 0.000 1.026 307 V CA -0.526 61.727 62.300 -0.078 0.000 0.856 307 V CB 1.821 33.597 31.823 -0.077 0.000 1.001 307 V HN 0.957 nan 8.190 nan 0.000 0.424 308 E N 4.066 124.227 120.200 -0.065 0.000 2.073 308 E HA 0.348 4.698 4.350 0.000 0.000 0.269 308 E C -0.786 175.783 176.600 -0.051 0.000 0.917 308 E CA -0.672 55.691 56.400 -0.060 0.000 0.757 308 E CB 1.304 30.972 29.700 -0.053 0.000 1.111 308 E HN 0.520 nan 8.360 nan 0.000 0.410 309 Q N 2.918 122.689 119.800 -0.048 0.000 2.295 309 Q HA 0.190 4.530 4.340 0.000 0.000 0.259 309 Q C 0.481 176.458 176.000 -0.039 0.000 0.976 309 Q CA 0.213 55.991 55.803 -0.042 0.000 0.923 309 Q CB 1.157 29.873 28.738 -0.036 0.000 1.185 309 Q HN 0.635 nan 8.270 nan 0.000 0.410 310 L N 0.518 121.717 121.223 -0.040 0.000 3.069 310 L HA 0.238 4.578 4.340 0.000 0.000 0.271 310 L C 1.219 178.069 176.870 -0.034 0.000 1.201 310 L CA 0.202 55.020 54.840 -0.037 0.000 1.015 310 L CB 0.271 42.305 42.059 -0.041 0.000 1.371 310 L HN 0.913 nan 8.230 nan 0.000 0.574 311 G N 2.237 111.018 108.800 -0.032 0.000 4.039 311 G HA2 -0.436 3.524 3.960 0.000 0.000 0.220 311 G HA3 -0.436 3.524 3.960 0.000 0.000 0.220 311 G C 1.054 175.936 174.900 -0.029 0.000 1.391 311 G CA 0.664 45.747 45.100 -0.027 0.000 0.920 311 G HN 0.504 nan 8.290 nan 0.000 0.599 312 N N 2.718 121.398 118.700 -0.034 0.000 2.354 312 N HA 0.068 4.809 4.740 0.000 0.000 0.179 312 N C 0.800 176.283 175.510 -0.045 0.000 1.021 312 N CA 1.928 54.956 53.050 -0.037 0.000 0.887 312 N CB 0.004 38.467 38.487 -0.040 0.000 0.974 312 N HN 0.922 nan 8.380 nan 0.000 0.437 313 E N -1.171 118.998 120.200 -0.053 0.000 2.456 313 E HA 0.433 4.783 4.350 0.000 0.000 0.278 313 E C -1.604 174.953 176.600 -0.071 0.000 1.034 313 E CA -0.942 55.416 56.400 -0.069 0.000 0.846 313 E CB 1.285 30.932 29.700 -0.088 0.000 1.460 313 E HN -0.122 nan 8.360 nan 0.000 0.463 314 T N 1.085 115.584 114.554 -0.093 0.000 2.881 314 T HA 0.305 4.655 4.350 0.000 0.000 0.291 314 T C -0.967 173.664 174.700 -0.115 0.000 0.990 314 T CA -0.672 61.376 62.100 -0.087 0.000 0.976 314 T CB 1.400 70.223 68.868 -0.076 0.000 0.970 314 T HN 0.361 nan 8.240 nan 0.000 0.438 315 Q N 2.727 122.485 119.800 -0.070 0.000 2.340 315 Q HA 0.478 4.819 4.340 0.000 0.000 0.259 315 Q C -0.633 175.391 176.000 0.041 0.000 0.964 315 Q CA -0.735 55.050 55.803 -0.031 0.000 0.900 315 Q CB 1.198 29.947 28.738 0.018 0.000 1.228 315 Q HN 0.468 nan 8.270 nan 0.000 0.449 316 I N 3.085 123.687 120.570 0.054 0.000 2.362 316 I HA 0.248 4.418 4.170 0.000 0.000 0.289 316 I C 0.005 176.228 176.117 0.177 0.000 0.994 316 I CA -0.439 60.899 61.300 0.064 0.000 1.158 316 I CB 1.059 38.999 38.000 -0.100 0.000 1.315 316 I HN 0.559 nan 8.210 nan 0.000 0.451 317 H N 6.416 125.473 119.070 -0.021 0.000 2.604 317 H HA 0.484 5.040 4.556 0.000 0.000 0.306 317 H C -0.465 174.871 175.328 0.013 0.000 1.075 317 H CA -0.633 55.419 56.048 0.006 0.000 1.357 317 H CB 2.164 31.924 29.762 -0.002 0.000 1.426 317 H HN 0.298 nan 8.280 nan 0.000 0.470 318 I N 2.741 123.377 120.570 0.109 0.000 2.646 318 I HA 0.114 4.284 4.170 0.000 0.000 0.299 318 I C 0.134 176.294 176.117 0.071 0.000 1.036 318 I CA -0.912 60.444 61.300 0.093 0.000 1.074 318 I CB 2.039 40.105 38.000 0.110 0.000 1.258 318 I HN 0.488 nan 8.210 nan 0.000 0.430 319 Q N 4.729 124.568 119.800 0.065 0.000 2.398 319 Q HA 0.436 4.776 4.340 0.000 0.000 0.251 319 Q C -0.610 175.416 176.000 0.043 0.000 0.999 319 Q CA -0.498 55.335 55.803 0.050 0.000 0.874 319 Q CB 2.022 30.787 28.738 0.045 0.000 1.215 319 Q HN 0.415 nan 8.270 nan 0.000 0.470 320 I N 5.745 126.336 120.570 0.035 0.000 2.312 320 I HA 0.101 4.271 4.170 0.000 0.000 0.291 320 I C -1.391 174.739 176.117 0.022 0.000 1.031 320 I CA -2.033 59.283 61.300 0.026 0.000 1.293 320 I CB 1.327 39.339 38.000 0.021 0.000 1.403 320 I HN 0.269 nan 8.210 nan 0.000 0.484 321 P HA -0.185 nan 4.420 nan 0.000 0.219 321 P C 0.502 177.810 177.300 0.013 0.000 1.161 321 P CA 1.358 64.466 63.100 0.015 0.000 0.909 321 P CB 0.117 31.823 31.700 0.010 0.000 0.793 322 S N 0.323 116.030 115.700 0.011 0.000 3.232 322 S HA 0.143 4.613 4.470 0.000 0.000 0.298 322 S C 0.160 174.770 174.600 0.016 0.000 1.159 322 S CA 0.216 58.422 58.200 0.010 0.000 1.240 322 S CB -1.764 61.440 63.200 0.007 0.000 1.584 322 S HN 0.032 nan 8.310 nan 0.000 0.558 323 I N 1.462 122.042 120.570 0.017 0.000 8.455 323 I HA -0.286 3.884 4.170 0.000 0.000 0.126 323 I C 1.416 177.548 176.117 0.025 0.000 1.855 323 I CA 0.125 61.437 61.300 0.021 0.000 2.041 323 I CB -0.432 37.582 38.000 0.023 0.000 3.831 323 I HN 0.649 nan 8.210 nan 0.000 0.170 324 R N 5.533 126.048 120.500 0.026 0.000 2.635 324 R HA -0.302 4.039 4.340 0.000 0.000 0.184 324 R C 0.722 177.042 176.300 0.034 0.000 0.847 324 R CA 2.012 58.130 56.100 0.030 0.000 0.772 324 R CB -0.551 29.766 30.300 0.029 0.000 0.660 324 R HN 0.833 nan 8.270 nan 0.000 0.460 325 Q N -1.034 118.789 119.800 0.038 0.000 2.282 325 Q HA -0.189 4.152 4.340 0.000 0.000 0.182 325 Q C -0.576 175.448 176.000 0.039 0.000 0.609 325 Q CA 1.277 57.106 55.803 0.043 0.000 1.397 325 Q CB -2.343 26.423 28.738 0.047 0.000 1.458 325 Q HN 0.701 nan 8.270 nan 0.000 0.852 326 N N 0.742 119.466 118.700 0.041 0.000 1.403 326 N HA -0.149 4.591 4.740 0.000 0.000 0.406 326 N C -0.531 174.974 175.510 -0.009 0.000 1.163 326 N CA 0.556 53.624 53.050 0.030 0.000 0.746 326 N CB 0.080 38.598 38.487 0.052 0.000 0.945 326 N HN 0.254 nan 8.380 nan 0.000 0.558 327 L N 4.406 125.627 121.223 -0.004 0.000 2.313 327 L HA 0.288 4.628 4.340 0.000 0.000 0.282 327 L C -0.536 176.295 176.870 -0.064 0.000 1.092 327 L CA -0.233 54.594 54.840 -0.022 0.000 0.831 327 L CB 0.968 43.035 42.059 0.014 0.000 1.159 327 L HN 0.306 nan 8.230 nan 0.000 0.442 328 V N 6.371 126.200 119.914 -0.142 0.000 2.432 328 V HA 0.203 4.324 4.120 0.000 0.000 0.275 328 V C -0.612 175.483 176.094 0.001 0.000 1.043 328 V CA -0.483 61.684 62.300 -0.221 0.000 0.925 328 V CB 0.881 32.480 31.823 -0.374 0.000 0.985 328 V HN 0.616 nan 8.190 nan 0.000 0.466 329 Y N 6.016 126.265 120.300 -0.084 0.000 2.429 329 Y HA 0.674 5.224 4.550 0.000 0.000 0.342 329 Y C -0.008 175.878 175.900 -0.022 0.000 1.004 329 Y CA -1.334 56.755 58.100 -0.019 0.000 1.075 329 Y CB 1.516 40.010 38.460 0.057 0.000 1.214 329 Y HN 0.554 nan 8.280 nan 0.000 0.455 330 R N 5.034 125.133 120.500 -0.668 0.000 2.409 330 R HA 0.330 4.670 4.340 0.000 0.000 0.313 330 R C -1.300 174.500 176.300 -0.834 0.000 0.953 330 R CA -0.803 54.941 56.100 -0.593 0.000 0.849 330 R CB 1.904 32.023 30.300 -0.303 0.000 1.171 330 R HN 0.728 nan 8.270 nan 0.000 0.458 331 Q N 2.246 121.658 119.800 -0.648 0.000 2.365 331 Q HA 0.248 4.588 4.340 0.000 0.000 0.269 331 Q C -0.890 175.008 176.000 -0.171 0.000 1.061 331 Q CA -0.783 54.801 55.803 -0.366 0.000 0.816 331 Q CB 1.919 30.567 28.738 -0.150 0.000 1.325 331 Q HN 0.503 nan 8.270 nan 0.000 0.446 332 N N 2.598 121.240 118.700 -0.097 0.000 2.508 332 N HA 0.030 4.770 4.740 0.000 0.000 0.264 332 N C -0.407 175.080 175.510 -0.038 0.000 1.216 332 N CA 0.669 53.680 53.050 -0.065 0.000 0.943 332 N CB 0.598 39.058 38.487 -0.045 0.000 1.113 332 N HN 0.861 nan 8.380 nan 0.000 0.447 333 D N -0.097 120.281 120.400 -0.037 0.000 3.856 333 D HA -0.248 4.393 4.640 0.000 0.000 0.276 333 D C -1.147 175.138 176.300 -0.024 0.000 2.073 333 D CA 0.639 54.625 54.000 -0.024 0.000 1.163 333 D CB -0.288 40.506 40.800 -0.010 0.000 0.937 333 D HN 0.139 nan 8.370 nan 0.000 1.140 334 V N 0.339 120.246 119.914 -0.013 0.000 2.498 334 V HA 0.521 4.641 4.120 0.000 0.000 0.279 334 V C 0.224 176.319 176.094 0.003 0.000 1.048 334 V CA -0.456 61.837 62.300 -0.012 0.000 0.967 334 V CB 1.295 33.113 31.823 -0.008 0.000 0.988 334 V HN 0.407 nan 8.190 nan 0.000 0.473 335 V N 6.337 126.249 119.914 -0.002 0.000 2.443 335 V HA 0.382 4.502 4.120 0.000 0.000 0.293 335 V C -0.180 175.915 176.094 0.002 0.000 1.021 335 V CA -0.504 61.808 62.300 0.020 0.000 0.848 335 V CB 1.744 33.582 31.823 0.024 0.000 0.998 335 V HN 0.653 nan 8.190 nan 0.000 0.424 336 L N 6.607 127.845 121.223 0.024 0.000 2.356 336 L HA 0.511 4.851 4.340 0.000 0.000 0.282 336 L C -0.313 176.569 176.870 0.019 0.000 1.132 336 L CA -0.242 54.606 54.840 0.014 0.000 0.923 336 L CB 0.612 42.684 42.059 0.021 0.000 1.278 336 L HN 0.622 nan 8.230 nan 0.000 0.436 337 V N -0.875 119.028 119.914 -0.019 0.000 2.841 337 V HA 0.614 4.734 4.120 0.000 0.000 0.310 337 V C -0.532 175.542 176.094 -0.033 0.000 1.090 337 V CA -0.906 61.380 62.300 -0.022 0.000 0.930 337 V CB 2.374 34.129 31.823 -0.113 0.000 1.014 337 V HN 0.332 nan 8.190 nan 0.000 0.425 338 E N 1.692 121.887 120.200 -0.009 0.000 2.214 338 E HA 0.418 4.768 4.350 0.000 0.000 0.274 338 E C -0.377 176.216 176.600 -0.012 0.000 0.977 338 E CA -0.617 55.776 56.400 -0.012 0.000 0.827 338 E CB 1.793 31.494 29.700 0.001 0.000 1.130 338 E HN 0.855 nan 8.360 nan 0.000 0.394 339 E N 0.091 120.280 120.200 -0.017 0.000 2.437 339 E HA 0.206 4.556 4.350 0.000 0.000 0.263 339 E C 0.790 177.392 176.600 0.003 0.000 1.030 339 E CA 0.656 57.049 56.400 -0.012 0.000 0.934 339 E CB 0.255 29.945 29.700 -0.018 0.000 0.943 339 E HN 0.822 nan 8.360 nan 0.000 0.444 340 G N 1.236 110.044 108.800 0.013 0.000 2.241 340 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 340 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 340 G C 0.453 175.372 174.900 0.031 0.000 0.998 340 G CA 0.013 45.125 45.100 0.020 0.000 0.621 340 G HN 0.862 nan 8.290 nan 0.000 0.519 341 A N 0.470 123.313 122.820 0.038 0.000 2.366 341 A HA 0.659 4.979 4.320 0.000 0.000 0.249 341 A C 0.917 178.554 177.584 0.088 0.000 1.084 341 A CA 1.239 53.313 52.037 0.061 0.000 0.794 341 A CB 0.174 19.218 19.000 0.072 0.000 1.034 341 A HN 1.707 nan 8.150 nan 0.000 0.491 342 T N -0.597 114.014 114.554 0.095 0.000 2.733 342 T HA 0.570 4.920 4.350 0.000 0.000 0.294 342 T C -0.744 174.052 174.700 0.160 0.000 0.956 342 T CA -0.208 61.951 62.100 0.098 0.000 0.987 342 T CB 0.165 69.062 68.868 0.049 0.000 0.920 342 T HN 0.434 nan 8.240 nan 0.000 0.470 343 F N 2.407 122.348 119.950 -0.015 0.000 2.522 343 F HA 0.740 5.267 4.527 0.000 0.000 0.324 343 F C -0.349 175.415 175.800 -0.060 0.000 1.077 343 F CA -0.917 57.064 58.000 -0.032 0.000 0.944 343 F CB 1.653 40.640 39.000 -0.021 0.000 1.175 343 F HN 0.928 nan 8.300 nan 0.000 0.468 344 A N 5.995 128.451 122.820 -0.607 0.000 2.380 344 A HA 0.904 5.224 4.320 0.000 0.000 0.315 344 A C -1.418 175.812 177.584 -0.590 0.000 1.101 344 A CA -0.602 51.183 52.037 -0.420 0.000 0.771 344 A CB 1.327 20.149 19.000 -0.297 0.000 1.287 344 A HN 0.666 nan 8.150 nan 0.000 0.436 345 I N -1.186 119.178 120.570 -0.344 0.000 3.095 345 I HA 0.802 4.972 4.170 0.000 0.000 0.310 345 I C 0.106 176.109 176.117 -0.189 0.000 1.196 345 I CA -0.761 60.332 61.300 -0.345 0.000 0.985 345 I CB 1.106 38.865 38.000 -0.401 0.000 1.250 345 I HN 0.755 nan 8.210 nan 0.000 0.446 346 G N 2.546 111.264 108.800 -0.138 0.000 2.371 346 G HA2 0.592 4.552 3.960 0.000 0.000 0.326 346 G HA3 0.592 4.552 3.960 0.000 0.000 0.326 346 G C -1.153 173.731 174.900 -0.027 0.000 1.127 346 G CA -0.668 44.391 45.100 -0.068 0.000 0.885 346 G HN 0.645 nan 8.290 nan 0.000 0.477 347 L N 4.030 125.242 121.223 -0.018 0.000 2.277 347 L HA 0.389 4.729 4.340 0.000 0.000 0.284 347 L C -2.034 174.835 176.870 -0.002 0.000 1.028 347 L CA -2.101 52.738 54.840 -0.001 0.000 0.835 347 L CB 2.357 44.413 42.059 -0.004 0.000 1.215 347 L HN 0.318 nan 8.230 nan 0.000 0.425 348 P HA 0.288 nan 4.420 nan 0.000 0.291 348 P C -2.485 174.785 177.300 -0.050 0.000 1.340 348 P CA -1.732 61.355 63.100 -0.021 0.000 0.799 348 P CB 1.408 33.101 31.700 -0.012 0.000 0.917 349 P HA -0.211 nan 4.420 nan 0.000 0.215 349 P C 1.064 178.297 177.300 -0.112 0.000 1.157 349 P CA 1.770 64.841 63.100 -0.048 0.000 0.874 349 P CB -0.049 31.646 31.700 -0.008 0.000 0.790 350 E N -1.188 118.895 120.200 -0.195 0.000 2.401 350 E HA -0.162 4.188 4.350 0.000 0.000 0.199 350 E C 1.745 178.108 176.600 -0.395 0.000 1.023 350 E CA 0.911 57.077 56.400 -0.390 0.000 0.859 350 E CB -0.560 28.668 29.700 -0.787 0.000 0.780 350 E HN 0.102 nan 8.360 nan 0.000 0.523 351 R N -0.458 119.881 120.500 -0.269 0.000 2.334 351 R HA 0.242 4.582 4.340 0.000 0.000 0.212 351 R C -0.352 175.815 176.300 -0.221 0.000 0.897 351 R CA -0.162 55.772 56.100 -0.277 0.000 1.056 351 R CB -0.029 30.134 30.300 -0.228 0.000 1.046 351 R HN 0.136 nan 8.270 nan 0.000 0.513 352 C N 0.553 119.762 119.300 -0.152 0.000 2.595 352 C HA 0.321 4.781 4.460 0.000 0.000 0.384 352 C C 0.200 175.069 174.990 -0.202 0.000 1.289 352 C CA -0.435 58.543 59.018 -0.067 0.000 2.372 352 C CB 0.123 27.846 27.740 -0.028 0.000 2.593 352 C HN 0.461 nan 8.230 nan 0.000 0.639 353 H N 0.020 119.043 119.070 -0.079 0.000 2.670 353 H HA 0.784 5.340 4.556 0.000 0.000 0.361 353 H C -0.833 174.305 175.328 -0.317 0.000 1.169 353 H CA -0.600 55.327 56.048 -0.202 0.000 1.198 353 H CB 1.163 30.856 29.762 -0.116 0.000 1.700 353 H HN 0.440 nan 8.280 nan 0.000 0.542 354 L N 2.438 123.362 121.223 -0.497 0.000 2.439 354 L HA 0.470 4.811 4.340 0.000 0.000 0.270 354 L C -1.889 174.604 176.870 -0.628 0.000 0.972 354 L CA -0.361 54.248 54.840 -0.385 0.000 0.836 354 L CB 0.628 42.594 42.059 -0.155 0.000 1.255 354 L HN 0.481 nan 8.230 nan 0.000 0.404 355 F N 3.318 123.338 119.950 0.117 0.000 2.495 355 F HA 0.647 5.174 4.527 0.000 0.000 0.327 355 F C 0.618 176.446 175.800 0.047 0.000 1.103 355 F CA -0.786 57.263 58.000 0.082 0.000 0.949 355 F CB 1.425 40.464 39.000 0.064 0.000 1.142 355 F HN 0.304 nan 8.300 nan 0.000 0.457 356 R N 0.951 121.559 120.500 0.179 0.000 2.726 356 R HA 0.086 4.426 4.340 0.000 0.000 0.272 356 R C 1.308 177.672 176.300 0.106 0.000 1.097 356 R CA -0.512 55.653 56.100 0.108 0.000 1.198 356 R CB 0.472 30.819 30.300 0.079 0.000 1.114 356 R HN 0.815 nan 8.270 nan 0.000 0.550 357 E N 1.090 121.329 120.200 0.065 0.000 2.160 357 E HA -0.233 4.117 4.350 0.000 0.000 0.195 357 E C 0.839 177.460 176.600 0.035 0.000 0.991 357 E CA 1.722 58.147 56.400 0.043 0.000 0.810 357 E CB 0.042 29.758 29.700 0.027 0.000 0.742 357 E HN 0.611 nan 8.360 nan 0.000 0.466 358 D N -1.235 119.191 120.400 0.043 0.000 2.363 358 D HA -0.022 4.618 4.640 0.000 0.000 0.226 358 D C 1.306 177.632 176.300 0.043 0.000 1.020 358 D CA 0.917 54.938 54.000 0.034 0.000 0.892 358 D CB 0.064 40.884 40.800 0.034 0.000 0.900 358 D HN 0.347 nan 8.370 nan 0.000 0.531 359 G N 0.277 109.117 108.800 0.067 0.000 2.205 359 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 359 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 359 G C 0.566 175.574 174.900 0.180 0.000 0.980 359 G CA 0.693 45.836 45.100 0.072 0.000 0.632 359 G HN 0.806 nan 8.290 nan 0.000 0.533 360 T N -0.770 113.891 114.554 0.179 0.000 2.860 360 T HA 0.713 5.063 4.350 0.000 0.000 0.299 360 T C 0.506 175.385 174.700 0.298 0.000 1.045 360 T CA 0.570 62.796 62.100 0.211 0.000 1.071 360 T CB 1.981 70.924 68.868 0.124 0.000 0.985 360 T HN 1.732 nan 8.240 nan 0.000 0.537 361 A N 0.810 123.801 122.820 0.286 0.000 2.303 361 A HA 0.546 4.866 4.320 0.000 0.000 0.317 361 A C 0.289 177.887 177.584 0.022 0.000 1.149 361 A CA -0.955 51.157 52.037 0.126 0.000 0.822 361 A CB 0.314 19.428 19.000 0.190 0.000 1.131 361 A HN 1.042 nan 8.150 nan 0.000 0.493 362 C N 2.586 121.839 119.300 -0.078 0.000 2.192 362 C HA 0.428 4.888 4.460 0.000 0.000 0.337 362 C C 0.964 175.934 174.990 -0.033 0.000 1.103 362 C CA -0.583 58.411 59.018 -0.040 0.000 1.581 362 C CB -1.639 26.068 27.740 -0.054 0.000 2.070 362 C HN 0.966 nan 8.230 nan 0.000 0.485 363 R N 3.125 123.627 120.500 0.002 0.000 2.669 363 R HA -0.127 4.213 4.340 0.000 0.000 0.283 363 R C 0.207 176.506 176.300 -0.001 0.000 0.851 363 R CA 1.032 57.136 56.100 0.006 0.000 1.126 363 R CB 0.001 30.283 30.300 -0.031 0.000 0.883 363 R HN 0.671 nan 8.270 nan 0.000 0.418 364 R N 4.527 125.065 120.500 0.064 0.000 2.491 364 R HA 0.063 4.403 4.340 0.000 0.000 0.283 364 R C 0.675 177.006 176.300 0.052 0.000 1.072 364 R CA -0.110 56.040 56.100 0.084 0.000 1.048 364 R CB 0.461 30.880 30.300 0.198 0.000 0.983 364 R HN 0.668 nan 8.270 nan 0.000 0.450 365 L N 1.264 122.515 121.223 0.046 0.000 2.513 365 L HA 0.094 4.434 4.340 0.000 0.000 0.222 365 L C 0.719 177.621 176.870 0.053 0.000 1.096 365 L CA -0.080 54.769 54.840 0.015 0.000 0.857 365 L CB -0.152 41.911 42.059 0.007 0.000 1.026 365 L HN 0.597 nan 8.230 nan 0.000 0.469 366 H N 2.546 121.627 119.070 0.017 0.000 2.975 366 H HA 0.089 4.645 4.556 0.000 0.000 0.303 366 H C -0.021 175.339 175.328 0.053 0.000 1.023 366 H CA -0.212 55.842 56.048 0.009 0.000 1.473 366 H CB 0.483 30.229 29.762 -0.025 0.000 1.498 366 H HN -0.183 nan 8.280 nan 0.000 0.549 367 K N 4.957 125.087 120.400 -0.451 0.000 2.368 367 K HA 0.091 4.411 4.320 0.000 0.000 0.282 367 K C -0.073 176.282 176.600 -0.410 0.000 1.035 367 K CA -0.014 56.096 56.287 -0.295 0.000 0.973 367 K CB 0.602 32.964 32.500 -0.231 0.000 0.957 367 K HN 0.704 nan 8.250 nan 0.000 0.474 368 E N 3.479 123.561 120.200 -0.197 0.000 2.195 368 E HA 0.329 4.679 4.350 0.000 0.000 0.271 368 E C -2.221 174.265 176.600 -0.191 0.000 0.923 368 E CA -2.016 54.171 56.400 -0.355 0.000 0.790 368 E CB 1.677 30.763 29.700 -1.024 0.000 1.155 368 E HN 0.349 nan 8.360 nan 0.000 0.402 369 P HA 0.115 nan 4.420 nan 0.000 0.271 369 P C 0.549 177.918 177.300 0.116 0.000 1.216 369 P CA 0.266 63.381 63.100 0.026 0.000 0.771 369 P CB 0.799 32.529 31.700 0.051 0.000 0.864 370 G N 1.171 110.033 108.800 0.103 0.000 2.176 370 G HA2 -0.153 3.807 3.960 0.000 0.000 0.232 370 G HA3 -0.153 3.807 3.960 0.000 0.000 0.232 370 G C -0.281 174.712 174.900 0.155 0.000 0.986 370 G CA -0.066 45.110 45.100 0.128 0.000 0.643 370 G HN 0.579 nan 8.290 nan 0.000 0.522 371 V N 0.969 120.981 119.914 0.163 0.000 2.531 371 V HA 0.809 4.929 4.120 0.000 0.000 0.301 371 V C 0.709 176.876 176.094 0.122 0.000 1.034 371 V CA -0.644 61.770 62.300 0.190 0.000 0.865 371 V CB 1.490 33.511 31.823 0.330 0.000 0.995 371 V HN 1.265 nan 8.190 nan 0.000 0.424 372 A N 4.061 126.938 122.820 0.096 0.000 2.520 372 A HA 0.473 4.793 4.320 0.000 0.000 0.245 372 A C 1.032 178.638 177.584 0.037 0.000 1.072 372 A CA 0.407 52.478 52.037 0.057 0.000 0.761 372 A CB -0.054 18.977 19.000 0.051 0.000 1.004 372 A HN 1.268 nan 8.150 nan 0.000 0.499 373 S N 0.000 115.706 115.700 0.011 0.000 2.498 373 S HA 0.000 4.470 4.470 0.000 0.000 0.327 373 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 373 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 373 S HN 0.000 nan 8.310 nan 0.000 0.517