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 1hl3_1_A DATA FIRST_RESID 15 DATA SEQUENCE PRPLVALLDG RDCTVEMPIL KDVATVAFCD AQSTQEIHEK VLNEAVGALM DATA SEQUENCE YHTITLTRED LEKFKALRII VRIGSGFDNI DIKSAGDLGI AVCNVPAASV DATA SEQUENCE EETADSTLCH ILNLYRRTTW LHQALREGTR VQSVEQIREV ASGAARIRGE DATA SEQUENCE TLGIIGLGRV GQAVALRAKA FGFNVLFYDP YLSDGIERAL GLQRVSTLQD DATA SEQUENCE LLFHSDCVTL HCGLNEHNHH LINDFTVKQM RQGAFLVNTA RGGLVDEKAL DATA SEQUENCE AQALKEGRIR GAALDVHESE PFSFSQGPLK DAPNLICTPH AAWYSEQASI DATA SEQUENCE EMREEAAREI RRAITGRIPD SLKNCVNKDH LT 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.297 177.300 -0.005 0.000 1.155 15 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 15 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 16 R N 0.982 121.478 120.500 -0.007 0.000 2.388 16 R HA 0.544 4.882 4.340 -0.004 0.000 0.314 16 R C -2.636 173.660 176.300 -0.007 0.000 0.959 16 R CA -1.423 54.673 56.100 -0.006 0.000 0.851 16 R CB 1.542 31.838 30.300 -0.007 0.000 1.168 16 R HN 0.083 nan 8.270 nan 0.000 0.472 17 P HA -0.078 nan 4.420 nan 0.000 0.271 17 P C -0.784 176.513 177.300 -0.004 0.000 1.228 17 P CA -0.170 62.928 63.100 -0.003 0.000 0.797 17 P CB 0.629 32.329 31.700 -0.000 0.000 0.914 18 L N 0.812 122.034 121.223 -0.001 0.000 2.329 18 L HA 0.586 4.924 4.340 -0.004 0.000 0.279 18 L C -1.280 175.595 176.870 0.008 0.000 1.014 18 L CA -0.798 54.039 54.840 -0.004 0.000 0.814 18 L CB 1.474 43.525 42.059 -0.012 0.000 1.257 18 L HN 0.002 nan 8.230 nan 0.000 0.424 19 V N 4.003 123.921 119.914 0.007 0.000 2.588 19 V HA 0.791 4.909 4.120 -0.004 0.000 0.304 19 V C -0.283 175.826 176.094 0.024 0.000 1.042 19 V CA -0.479 61.831 62.300 0.016 0.000 0.877 19 V CB 1.581 33.409 31.823 0.009 0.000 0.996 19 V HN 0.873 nan 8.190 nan 0.000 0.425 20 A N 4.033 126.879 122.820 0.042 0.000 2.355 20 A HA 0.835 5.152 4.320 -0.004 0.000 0.317 20 A C -1.009 176.618 177.584 0.071 0.000 1.094 20 A CA -0.625 51.448 52.037 0.060 0.000 0.764 20 A CB 1.446 20.489 19.000 0.072 0.000 1.230 20 A HN 0.875 nan 8.150 nan 0.000 0.448 21 L N 4.532 125.816 121.223 0.101 0.000 2.375 21 L HA 0.288 4.626 4.340 -0.004 0.000 0.276 21 L C 0.916 177.863 176.870 0.129 0.000 1.162 21 L CA -0.020 54.874 54.840 0.090 0.000 0.991 21 L CB -0.871 41.270 42.059 0.136 0.000 1.315 21 L HN 0.841 nan 8.230 nan 0.000 0.431 22 L N 1.837 123.118 121.223 0.098 0.000 1.952 22 L HA -0.206 4.132 4.340 -0.004 0.000 0.231 22 L C 0.759 177.714 176.870 0.141 0.000 1.088 22 L CA 1.717 56.633 54.840 0.126 0.000 0.802 22 L CB -0.638 41.486 42.059 0.108 0.000 0.903 22 L HN 0.685 nan 8.230 nan 0.000 0.439 23 D N 0.154 120.641 120.400 0.144 0.000 2.741 23 D HA 0.416 5.054 4.640 -0.004 0.000 0.233 23 D C 0.160 176.612 176.300 0.253 0.000 1.160 23 D CA 0.161 54.264 54.000 0.171 0.000 1.003 23 D CB 0.336 41.223 40.800 0.145 0.000 1.064 23 D HN 0.380 nan 8.370 nan 0.000 0.503 24 G N 0.297 109.218 108.800 0.203 0.000 2.349 24 G HA2 0.435 4.393 3.960 -0.004 0.000 0.294 24 G HA3 0.435 4.393 3.960 -0.004 0.000 0.294 24 G C -0.943 174.000 174.900 0.070 0.000 1.380 24 G CA -1.103 44.104 45.100 0.179 0.000 0.811 24 G HN 0.255 nan 8.290 nan 0.000 0.519 25 R N -0.481 119.945 120.500 -0.122 0.000 2.521 25 R HA 0.459 4.797 4.340 -0.004 0.000 0.436 25 R C -0.977 174.942 176.300 -0.636 0.000 0.917 25 R CA -0.484 55.215 56.100 -0.669 0.000 1.080 25 R CB 0.069 29.794 30.300 -0.960 0.000 1.530 25 R HN 0.459 nan 8.270 nan 0.000 0.596 26 D N -0.195 120.101 120.400 -0.173 0.000 2.542 26 D HA 0.348 4.986 4.640 -0.004 0.000 0.252 26 D C -0.424 175.916 176.300 0.067 0.000 1.222 26 D CA -0.574 53.392 54.000 -0.058 0.000 0.895 26 D CB 1.133 41.925 40.800 -0.013 0.000 1.207 26 D HN 0.279 nan 8.370 nan 0.000 0.558 27 C N 2.826 122.184 119.300 0.096 0.000 2.994 27 C HA 0.122 4.580 4.460 -0.004 0.000 0.284 27 C C 2.239 177.283 174.990 0.091 0.000 1.404 27 C CA 0.235 59.322 59.018 0.115 0.000 1.775 27 C CB -1.244 26.586 27.740 0.149 0.000 2.458 27 C HN 0.826 nan 8.230 nan 0.000 0.593 28 T N -1.060 113.541 114.554 0.079 0.000 2.759 28 T HA -0.143 4.204 4.350 -0.004 0.000 0.269 28 T C 1.584 176.321 174.700 0.063 0.000 1.042 28 T CA 1.995 64.135 62.100 0.067 0.000 1.140 28 T CB -0.369 68.534 68.868 0.058 0.000 0.864 28 T HN 0.309 nan 8.240 nan 0.000 0.455 29 V N 1.581 121.538 119.914 0.071 0.000 2.331 29 V HA -0.004 4.114 4.120 -0.004 0.000 0.242 29 V C 2.764 178.891 176.094 0.056 0.000 1.034 29 V CA 1.701 64.041 62.300 0.066 0.000 1.027 29 V CB -0.648 31.224 31.823 0.083 0.000 0.667 29 V HN 0.380 nan 8.190 nan 0.000 0.457 30 E N -0.169 120.067 120.200 0.059 0.000 2.077 30 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 30 E C 1.938 178.561 176.600 0.039 0.000 0.989 30 E CA 1.234 57.660 56.400 0.043 0.000 0.800 30 E CB -0.574 29.149 29.700 0.039 0.000 0.746 30 E HN 0.404 nan 8.360 nan 0.000 0.452 31 M N 0.796 120.425 119.600 0.048 0.000 2.113 31 M HA -0.151 4.327 4.480 -0.004 0.000 0.255 31 M C -1.143 175.177 176.300 0.032 0.000 1.073 31 M CA 1.778 57.104 55.300 0.043 0.000 1.091 31 M CB -1.264 31.368 32.600 0.053 0.000 1.309 31 M HN -0.031 nan 8.290 nan 0.000 0.407 32 P HA -0.082 nan 4.420 nan 0.000 0.227 32 P C 1.012 178.324 177.300 0.020 0.000 1.145 32 P CA 1.285 64.400 63.100 0.025 0.000 0.769 32 P CB -0.235 31.481 31.700 0.026 0.000 0.769 33 I N -2.899 117.682 120.570 0.019 0.000 4.139 33 I HA 0.062 4.229 4.170 -0.004 0.000 0.320 33 I C 1.397 177.521 176.117 0.011 0.000 1.290 33 I CA 0.417 61.725 61.300 0.014 0.000 1.253 33 I CB 0.212 38.220 38.000 0.012 0.000 1.122 33 I HN -0.152 nan 8.210 nan 0.000 0.421 34 L N 0.523 121.754 121.223 0.014 0.000 2.906 34 L HA 0.204 4.541 4.340 -0.004 0.000 0.255 34 L C 2.032 178.909 176.870 0.012 0.000 1.166 34 L CA 0.061 54.907 54.840 0.011 0.000 0.977 34 L CB -0.010 42.057 42.059 0.012 0.000 1.313 34 L HN 0.079 nan 8.230 nan 0.000 0.549 35 K N 1.499 121.907 120.400 0.014 0.000 2.211 35 K HA -0.200 4.118 4.320 -0.004 0.000 0.204 35 K C 1.214 177.820 176.600 0.009 0.000 1.047 35 K CA 1.940 58.235 56.287 0.014 0.000 0.935 35 K CB 0.198 32.707 32.500 0.016 0.000 0.728 35 K HN 0.445 nan 8.250 nan 0.000 0.452 36 D N -0.365 120.039 120.400 0.007 0.000 2.469 36 D HA -0.049 4.588 4.640 -0.004 0.000 0.213 36 D C 1.125 177.426 176.300 0.002 0.000 1.135 36 D CA 0.332 54.335 54.000 0.004 0.000 0.834 36 D CB 0.609 41.411 40.800 0.004 0.000 1.009 36 D HN 0.172 nan 8.370 nan 0.000 0.507 37 V N -3.559 116.356 119.914 0.002 0.000 3.346 37 V HA 0.804 4.921 4.120 -0.004 0.000 0.309 37 V C 0.397 176.490 176.094 -0.001 0.000 1.457 37 V CA 0.159 62.459 62.300 -0.000 0.000 1.069 37 V CB 0.056 31.878 31.823 -0.001 0.000 0.944 37 V HN 0.381 nan 8.190 nan 0.000 0.449 38 A N -0.574 122.246 122.820 0.000 0.000 2.566 38 A HA 0.725 5.042 4.320 -0.004 0.000 0.290 38 A C -0.402 177.181 177.584 -0.002 0.000 1.071 38 A CA -0.033 52.003 52.037 -0.001 0.000 0.658 38 A CB 0.937 19.938 19.000 0.001 0.000 1.285 38 A HN 0.146 nan 8.150 nan 0.000 0.427 39 T N 1.796 116.346 114.554 -0.007 0.000 3.254 39 T HA 0.450 4.798 4.350 -0.004 0.000 0.385 39 T C -0.256 174.436 174.700 -0.013 0.000 1.528 39 T CA -0.143 61.949 62.100 -0.014 0.000 1.212 39 T CB -0.175 68.677 68.868 -0.026 0.000 1.145 39 T HN 0.629 nan 8.240 nan 0.000 0.631 40 V N 2.693 122.608 119.914 0.001 0.000 2.572 40 V HA 0.642 4.759 4.120 -0.004 0.000 0.291 40 V C 0.570 176.666 176.094 0.004 0.000 1.039 40 V CA -0.244 62.066 62.300 0.016 0.000 1.055 40 V CB 0.304 32.152 31.823 0.041 0.000 0.969 40 V HN 0.932 nan 8.190 nan 0.000 0.482 41 A N 4.906 127.726 122.820 0.000 0.000 2.593 41 A HA 1.000 5.318 4.320 -0.004 0.000 0.290 41 A C -1.120 176.481 177.584 0.028 0.000 1.126 41 A CA -0.637 51.351 52.037 -0.081 0.000 0.695 41 A CB 1.877 20.777 19.000 -0.167 0.000 1.290 41 A HN 0.995 nan 8.150 nan 0.000 0.414 42 F N -1.792 118.173 119.950 0.025 0.000 2.563 42 F HA 0.666 5.191 4.527 -0.004 0.000 0.316 42 F C 0.149 175.981 175.800 0.053 0.000 1.076 42 F CA -1.100 56.927 58.000 0.045 0.000 0.921 42 F CB 1.005 40.039 39.000 0.057 0.000 1.209 42 F HN 0.375 nan 8.300 nan 0.000 0.462 43 C N -0.023 119.468 119.300 0.319 0.000 2.689 43 C HA 0.195 4.653 4.460 -0.004 0.000 0.336 43 C C 0.614 175.761 174.990 0.261 0.000 1.304 43 C CA 0.753 59.913 59.018 0.236 0.000 1.860 43 C CB -0.801 27.037 27.740 0.164 0.000 2.405 43 C HN 1.129 nan 8.230 nan 0.000 0.557 44 D N 0.997 121.545 120.400 0.247 0.000 2.772 44 D HA -0.155 4.482 4.640 -0.004 0.000 0.233 44 D C 0.116 176.489 176.300 0.122 0.000 1.143 44 D CA 0.773 54.871 54.000 0.163 0.000 0.700 44 D CB -0.829 40.057 40.800 0.144 0.000 1.076 44 D HN 0.601 nan 8.370 nan 0.000 0.430 45 A N 0.875 123.768 122.820 0.121 0.000 2.539 45 A HA 0.309 4.627 4.320 -0.004 0.000 0.306 45 A C 1.294 178.921 177.584 0.072 0.000 1.392 45 A CA -0.155 51.937 52.037 0.091 0.000 1.060 45 A CB 0.345 19.402 19.000 0.096 0.000 1.134 45 A HN 0.441 nan 8.150 nan 0.000 0.542 46 Q N 1.051 120.882 119.800 0.051 0.000 2.437 46 Q HA -0.024 4.314 4.340 -0.004 0.000 0.210 46 Q C 0.782 176.799 176.000 0.028 0.000 0.972 46 Q CA 1.030 56.851 55.803 0.030 0.000 0.903 46 Q CB 0.134 28.883 28.738 0.019 0.000 0.967 46 Q HN 0.638 nan 8.270 nan 0.000 0.486 47 S N -1.668 114.055 115.700 0.038 0.000 2.568 47 S HA 0.203 4.670 4.470 -0.004 0.000 0.293 47 S C 0.582 175.213 174.600 0.052 0.000 1.089 47 S CA -0.623 57.599 58.200 0.036 0.000 0.945 47 S CB 1.798 65.014 63.200 0.026 0.000 1.077 47 S HN 0.071 nan 8.310 nan 0.000 0.485 48 T N 1.629 116.217 114.554 0.057 0.000 3.007 48 T HA -0.032 4.316 4.350 -0.004 0.000 0.270 48 T C 1.074 175.808 174.700 0.057 0.000 1.107 48 T CA 1.407 63.556 62.100 0.082 0.000 1.118 48 T CB -0.213 68.709 68.868 0.089 0.000 0.889 48 T HN 0.548 nan 8.240 nan 0.000 0.506 49 Q N 0.332 120.151 119.800 0.031 0.000 2.396 49 Q HA 0.179 4.517 4.340 -0.004 0.000 0.209 49 Q C 1.750 177.748 176.000 -0.002 0.000 0.906 49 Q CA 0.447 56.254 55.803 0.006 0.000 0.927 49 Q CB 0.115 28.855 28.738 0.002 0.000 1.069 49 Q HN 0.697 nan 8.270 nan 0.000 0.523 50 E N 0.580 120.789 120.200 0.015 0.000 2.511 50 E HA 0.049 4.397 4.350 -0.004 0.000 0.196 50 E C 0.158 176.773 176.600 0.024 0.000 1.066 50 E CA -0.094 56.316 56.400 0.015 0.000 0.871 50 E CB 0.162 29.880 29.700 0.031 0.000 0.863 50 E HN 0.303 nan 8.360 nan 0.000 0.520 51 I N 1.246 121.830 120.570 0.025 0.000 2.634 51 I HA -0.040 4.127 4.170 -0.004 0.000 0.284 51 I C 0.778 176.908 176.117 0.022 0.000 1.124 51 I CA -0.117 61.207 61.300 0.039 0.000 1.417 51 I CB 0.286 38.296 38.000 0.017 0.000 1.396 51 I HN 0.080 nan 8.210 nan 0.000 0.571 52 H N 3.729 122.781 119.070 -0.029 0.000 2.897 52 H HA -0.072 4.482 4.556 -0.003 0.000 0.347 52 H C 0.942 176.225 175.328 -0.074 0.000 1.068 52 H CA 0.155 56.177 56.048 -0.043 0.000 1.426 52 H CB 0.908 30.646 29.762 -0.039 0.000 1.410 52 H HN 0.628 nan 8.280 nan 0.000 0.597 53 E N 2.793 123.023 120.200 0.050 0.000 2.021 53 E HA -0.218 4.129 4.350 -0.004 0.000 0.200 53 E C 1.467 178.121 176.600 0.089 0.000 1.015 53 E CA 1.715 58.140 56.400 0.041 0.000 0.824 53 E CB 0.033 29.731 29.700 -0.004 0.000 0.762 53 E HN 0.533 nan 8.360 nan 0.000 0.454 54 K N 0.001 120.530 120.400 0.215 0.000 2.286 54 K HA -0.097 4.221 4.320 -0.004 0.000 0.203 54 K C 2.111 178.700 176.600 -0.019 0.000 1.045 54 K CA 1.007 57.321 56.287 0.045 0.000 0.935 54 K CB -0.494 31.990 32.500 -0.027 0.000 0.737 54 K HN 0.162 nan 8.250 nan 0.000 0.460 55 V N 1.236 121.145 119.914 -0.008 0.000 2.379 55 V HA -0.166 3.951 4.120 -0.004 0.000 0.245 55 V C 2.223 178.270 176.094 -0.079 0.000 1.044 55 V CA 1.227 63.511 62.300 -0.028 0.000 1.036 55 V CB -0.369 31.460 31.823 0.011 0.000 0.664 55 V HN 0.197 nan 8.190 nan 0.000 0.453 56 L N 0.444 121.552 121.223 -0.192 0.000 2.465 56 L HA -0.037 4.300 4.340 -0.004 0.000 0.224 56 L C 2.089 178.834 176.870 -0.208 0.000 1.145 56 L CA 0.741 55.323 54.840 -0.430 0.000 0.834 56 L CB -0.512 41.256 42.059 -0.486 0.000 0.944 56 L HN 0.434 nan 8.230 nan 0.000 0.451 57 N N 0.109 118.753 118.700 -0.093 0.000 2.420 57 N HA 0.006 4.743 4.740 -0.004 0.000 0.185 57 N C 0.348 175.852 175.510 -0.009 0.000 1.033 57 N CA 0.698 53.724 53.050 -0.042 0.000 0.879 57 N CB 0.315 38.785 38.487 -0.028 0.000 1.071 57 N HN 0.322 nan 8.380 nan 0.000 0.437 58 E N 0.596 120.791 120.200 -0.009 0.000 2.969 58 E HA 0.520 4.868 4.350 -0.004 0.000 0.213 58 E C -1.115 175.494 176.600 0.015 0.000 1.107 58 E CA -0.307 56.094 56.400 0.003 0.000 1.007 58 E CB 1.165 30.858 29.700 -0.011 0.000 1.326 58 E HN 0.167 nan 8.360 nan 0.000 0.432 59 A N 1.827 124.677 122.820 0.050 0.000 2.702 59 A HA 0.285 4.602 4.320 -0.004 0.000 0.305 59 A C 0.850 178.481 177.584 0.079 0.000 1.213 59 A CA -0.510 51.571 52.037 0.072 0.000 0.745 59 A CB 0.457 19.534 19.000 0.128 0.000 1.161 59 A HN 0.300 nan 8.150 nan 0.000 0.445 60 V N 1.724 121.663 119.914 0.043 0.000 2.392 60 V HA -0.023 4.094 4.120 -0.004 0.000 0.249 60 V C 1.616 177.724 176.094 0.023 0.000 1.059 60 V CA 2.318 64.636 62.300 0.030 0.000 1.051 60 V CB -0.773 31.059 31.823 0.014 0.000 0.658 60 V HN 0.897 nan 8.190 nan 0.000 0.455 61 G N -1.982 106.831 108.800 0.022 0.000 2.816 61 G HA2 0.763 4.720 3.960 -0.004 0.000 0.288 61 G HA3 0.763 4.720 3.960 -0.004 0.000 0.288 61 G C -1.444 173.464 174.900 0.013 0.000 1.334 61 G CA -0.119 44.983 45.100 0.003 0.000 0.978 61 G HN 0.628 nan 8.290 nan 0.000 0.493 62 A N -0.234 122.576 122.820 -0.017 0.000 2.491 62 A HA 0.638 4.956 4.320 -0.004 0.000 0.293 62 A C -1.280 176.274 177.584 -0.051 0.000 1.047 62 A CA -0.455 51.574 52.037 -0.013 0.000 0.735 62 A CB 0.997 19.984 19.000 -0.022 0.000 1.281 62 A HN 0.647 nan 8.150 nan 0.000 0.398 63 L N 3.543 124.735 121.223 -0.052 0.000 2.287 63 L HA 0.756 5.093 4.340 -0.004 0.000 0.287 63 L C 0.057 176.830 176.870 -0.162 0.000 1.022 63 L CA -0.254 54.515 54.840 -0.118 0.000 0.814 63 L CB 1.323 43.310 42.059 -0.120 0.000 1.217 63 L HN 0.920 nan 8.230 nan 0.000 0.420 64 M N 0.929 120.404 119.600 -0.208 0.000 2.550 64 M HA 0.515 4.992 4.480 -0.004 0.000 0.292 64 M C -1.318 174.834 176.300 -0.247 0.000 1.221 64 M CA -0.688 54.500 55.300 -0.186 0.000 0.873 64 M CB 2.305 34.870 32.600 -0.058 0.000 1.727 64 M HN 0.202 nan 8.290 nan 0.000 0.459 65 Y N 0.259 120.574 120.300 0.026 0.000 3.255 65 Y HA 0.289 4.838 4.550 -0.002 0.000 0.254 65 Y C 2.260 178.222 175.900 0.102 0.000 0.887 65 Y CA 1.315 59.447 58.100 0.054 0.000 1.161 65 Y CB -0.213 38.292 38.460 0.076 0.000 1.152 65 Y HN 0.872 nan 8.280 nan 0.000 0.513 66 H N -3.624 115.551 119.070 0.174 0.000 3.583 66 H HA 0.154 4.707 4.556 -0.004 0.000 0.251 66 H C 1.210 176.565 175.328 0.044 0.000 1.060 66 H CA 0.993 57.082 56.048 0.068 0.000 1.159 66 H CB -0.620 29.161 29.762 0.032 0.000 1.496 66 H HN 0.392 nan 8.280 nan 0.000 0.540 67 T N 1.579 115.765 114.554 -0.614 0.000 3.650 67 T HA 0.264 4.611 4.350 -0.004 0.000 0.254 67 T C 0.212 174.831 174.700 -0.134 0.000 1.130 67 T CA 0.183 62.029 62.100 -0.424 0.000 0.984 67 T CB -1.496 67.159 68.868 -0.356 0.000 1.039 67 T HN 0.435 nan 8.240 nan 0.000 0.586 68 I N 1.084 121.616 120.570 -0.063 0.000 2.735 68 I HA 0.305 4.472 4.170 -0.004 0.000 0.287 68 I C -0.512 175.613 176.117 0.013 0.000 1.452 68 I CA -0.546 60.752 61.300 -0.004 0.000 1.061 68 I CB 1.833 39.849 38.000 0.027 0.000 1.383 68 I HN 0.185 nan 8.210 nan 0.000 0.425 69 T N 5.415 119.979 114.554 0.016 0.000 2.943 69 T HA 0.724 5.072 4.350 -0.004 0.000 0.284 69 T C -0.664 174.048 174.700 0.020 0.000 1.015 69 T CA -0.743 61.367 62.100 0.016 0.000 1.042 69 T CB 1.788 70.663 68.868 0.011 0.000 1.055 69 T HN 0.472 nan 8.240 nan 0.000 0.500 70 L N 2.854 124.082 121.223 0.008 0.000 2.415 70 L HA 0.438 4.776 4.340 -0.004 0.000 0.268 70 L C 0.545 177.414 176.870 -0.000 0.000 0.984 70 L CA -0.879 53.963 54.840 0.004 0.000 0.853 70 L CB 1.974 44.008 42.059 -0.041 0.000 1.215 70 L HN 1.047 nan 8.230 nan 0.000 0.419 71 T N -1.866 112.697 114.554 0.015 0.000 2.927 71 T HA 0.293 4.641 4.350 -0.004 0.000 0.281 71 T C 1.096 175.807 174.700 0.019 0.000 0.998 71 T CA -0.694 61.412 62.100 0.010 0.000 1.019 71 T CB 1.993 70.867 68.868 0.011 0.000 1.061 71 T HN 0.604 nan 8.240 nan 0.000 0.518 72 R N 0.259 120.768 120.500 0.015 0.000 2.133 72 R HA -0.215 4.123 4.340 -0.004 0.000 0.247 72 R C 2.123 178.447 176.300 0.041 0.000 1.151 72 R CA 2.144 58.258 56.100 0.024 0.000 0.971 72 R CB -0.464 29.848 30.300 0.021 0.000 0.866 72 R HN 0.859 nan 8.270 nan 0.000 0.447 73 E N 0.632 120.855 120.200 0.038 0.000 2.118 73 E HA -0.199 4.149 4.350 -0.004 0.000 0.195 73 E C 1.238 177.882 176.600 0.073 0.000 0.992 73 E CA 2.030 58.456 56.400 0.045 0.000 0.804 73 E CB -0.077 29.642 29.700 0.033 0.000 0.741 73 E HN 0.410 nan 8.360 nan 0.000 0.458 74 D N -0.675 119.779 120.400 0.090 0.000 2.106 74 D HA -0.098 4.540 4.640 -0.004 0.000 0.203 74 D C 1.960 178.421 176.300 0.268 0.000 0.977 74 D CA 0.742 54.840 54.000 0.163 0.000 0.844 74 D CB -0.221 40.671 40.800 0.153 0.000 1.002 74 D HN 0.167 nan 8.370 nan 0.000 0.461 75 L N 1.679 122.993 121.223 0.151 0.000 2.043 75 L HA -0.210 4.128 4.340 -0.004 0.000 0.212 75 L C 2.225 179.229 176.870 0.223 0.000 1.075 75 L CA 1.556 56.459 54.840 0.106 0.000 0.752 75 L CB -1.165 40.880 42.059 -0.024 0.000 0.891 75 L HN 0.245 nan 8.230 nan 0.000 0.432 76 E N -0.359 119.929 120.200 0.147 0.000 2.510 76 E HA -0.214 4.133 4.350 -0.004 0.000 0.202 76 E C 1.550 178.229 176.600 0.132 0.000 1.072 76 E CA 0.834 57.305 56.400 0.118 0.000 0.883 76 E CB -0.292 29.451 29.700 0.071 0.000 0.818 76 E HN 0.507 nan 8.360 nan 0.000 0.548 77 K N 0.055 120.574 120.400 0.198 0.000 2.356 77 K HA 0.111 4.429 4.320 -0.004 0.000 0.195 77 K C -0.352 176.253 176.600 0.009 0.000 1.037 77 K CA -0.021 56.309 56.287 0.072 0.000 1.014 77 K CB 0.241 32.739 32.500 -0.003 0.000 0.815 77 K HN 0.049 nan 8.250 nan 0.000 0.507 78 F N 2.307 122.263 119.950 0.010 0.000 2.434 78 F HA 0.155 4.679 4.527 -0.005 0.000 0.358 78 F C 1.215 177.019 175.800 0.007 0.000 1.136 78 F CA -0.304 57.701 58.000 0.009 0.000 1.157 78 F CB 0.786 39.791 39.000 0.008 0.000 1.167 78 F HN -0.189 nan 8.300 nan 0.000 0.539 79 K N 2.385 122.847 120.400 0.104 0.000 2.001 79 K HA -0.047 4.270 4.320 -0.004 0.000 0.208 79 K C 1.834 178.480 176.600 0.076 0.000 1.048 79 K CA 1.393 57.721 56.287 0.069 0.000 0.932 79 K CB -0.093 32.422 32.500 0.025 0.000 0.715 79 K HN 0.612 nan 8.250 nan 0.000 0.437 80 A N 1.101 123.968 122.820 0.079 0.000 2.275 80 A HA 0.098 4.415 4.320 -0.004 0.000 0.212 80 A C 0.543 178.176 177.584 0.081 0.000 1.201 80 A CA -0.315 51.761 52.037 0.065 0.000 0.843 80 A CB -0.081 18.945 19.000 0.044 0.000 0.873 80 A HN 0.178 nan 8.150 nan 0.000 0.492 81 L N 0.313 121.618 121.223 0.136 0.000 2.499 81 L HA 0.227 4.564 4.340 -0.004 0.000 0.273 81 L C 1.148 178.040 176.870 0.036 0.000 1.195 81 L CA 0.725 55.627 54.840 0.104 0.000 0.882 81 L CB 0.238 42.376 42.059 0.132 0.000 1.133 81 L HN 0.378 nan 8.230 nan 0.000 0.483 82 R N 4.714 125.219 120.500 0.007 0.000 2.568 82 R HA 0.429 4.767 4.340 -0.004 0.000 0.254 82 R C -0.496 175.787 176.300 -0.028 0.000 0.925 82 R CA -0.110 55.986 56.100 -0.007 0.000 1.025 82 R CB 0.571 30.871 30.300 -0.001 0.000 1.428 82 R HN 0.669 nan 8.270 nan 0.000 0.573 83 I N 1.235 121.781 120.570 -0.040 0.000 2.680 83 I HA 0.386 4.554 4.170 -0.004 0.000 0.291 83 I C -1.822 174.250 176.117 -0.075 0.000 1.244 83 I CA -0.954 60.312 61.300 -0.056 0.000 1.042 83 I CB 2.156 40.130 38.000 -0.044 0.000 1.277 83 I HN -0.030 nan 8.210 nan 0.000 0.423 84 I N 7.655 128.169 120.570 -0.094 0.000 2.389 84 I HA 0.408 4.575 4.170 -0.004 0.000 0.288 84 I C -0.821 175.240 176.117 -0.093 0.000 0.999 84 I CA -0.917 60.318 61.300 -0.108 0.000 1.129 84 I CB 1.907 39.823 38.000 -0.140 0.000 1.288 84 I HN 0.164 nan 8.210 nan 0.000 0.444 85 V N 6.299 126.159 119.914 -0.090 0.000 2.347 85 V HA 0.393 4.510 4.120 -0.004 0.000 0.280 85 V C 0.248 176.282 176.094 -0.101 0.000 1.021 85 V CA -0.715 61.531 62.300 -0.091 0.000 0.847 85 V CB 1.500 33.274 31.823 -0.083 0.000 0.990 85 V HN 0.574 nan 8.190 nan 0.000 0.444 86 R N 5.196 125.649 120.500 -0.080 0.000 2.210 86 R HA 0.381 4.719 4.340 -0.004 0.000 0.338 86 R C -0.284 175.976 176.300 -0.067 0.000 1.062 86 R CA -0.511 55.554 56.100 -0.058 0.000 0.902 86 R CB 0.526 30.835 30.300 0.015 0.000 1.050 86 R HN 0.703 nan 8.270 nan 0.000 0.461 87 I N 4.767 125.261 120.570 -0.127 0.000 2.472 87 I HA 0.174 4.341 4.170 -0.004 0.000 0.305 87 I C 0.957 177.066 176.117 -0.013 0.000 1.196 87 I CA 0.484 61.727 61.300 -0.095 0.000 1.613 87 I CB -0.065 37.802 38.000 -0.220 0.000 1.501 87 I HN 0.732 nan 8.210 nan 0.000 0.754 88 G N 2.678 111.469 108.800 -0.014 0.000 2.356 88 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.300 88 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.300 88 G C -0.108 174.808 174.900 0.027 0.000 1.331 88 G CA -0.166 44.920 45.100 -0.024 0.000 0.905 88 G HN 0.190 nan 8.290 nan 0.000 0.587 89 S N -1.232 114.493 115.700 0.042 0.000 2.548 89 S HA 0.343 4.811 4.470 -0.004 0.000 0.215 89 S C 1.189 175.916 174.600 0.212 0.000 0.976 89 S CA 1.172 59.439 58.200 0.111 0.000 0.908 89 S CB -0.474 62.774 63.200 0.081 0.000 0.781 89 S HN 1.623 nan 8.310 nan 0.000 0.519 90 G N 1.476 110.358 108.800 0.136 0.000 2.319 90 G HA2 0.497 4.455 3.960 -0.004 0.000 0.308 90 G HA3 0.497 4.455 3.960 -0.004 0.000 0.308 90 G C -0.387 174.621 174.900 0.180 0.000 1.117 90 G CA -0.730 44.426 45.100 0.094 0.000 0.903 90 G HN 0.439 nan 8.290 nan 0.000 0.436 91 F N 1.223 121.169 119.950 -0.006 0.000 2.818 91 F HA 0.284 4.811 4.527 -0.001 0.000 0.369 91 F C 0.740 176.532 175.800 -0.014 0.000 1.327 91 F CA -1.751 56.240 58.000 -0.015 0.000 1.211 91 F CB 0.408 39.388 39.000 -0.032 0.000 1.036 91 F HN 0.396 nan 8.300 nan 0.000 0.510 92 D N -0.200 120.092 120.400 -0.181 0.000 2.346 92 D HA -0.118 4.520 4.640 -0.004 0.000 0.206 92 D C 0.885 177.155 176.300 -0.051 0.000 1.001 92 D CA 0.543 54.443 54.000 -0.166 0.000 0.871 92 D CB -0.379 40.325 40.800 -0.159 0.000 0.943 92 D HN 0.460 nan 8.370 nan 0.000 0.518 93 N N 1.137 119.835 118.700 -0.002 0.000 2.461 93 N HA 0.006 4.743 4.740 -0.004 0.000 0.188 93 N C 0.376 175.896 175.510 0.015 0.000 1.134 93 N CA 0.008 53.067 53.050 0.015 0.000 0.878 93 N CB 0.482 38.995 38.487 0.042 0.000 0.972 93 N HN 0.292 nan 8.380 nan 0.000 0.456 94 I N 0.468 121.053 120.570 0.024 0.000 2.509 94 I HA 0.094 4.262 4.170 -0.004 0.000 0.293 94 I C -0.376 175.749 176.117 0.014 0.000 1.020 94 I CA -0.847 60.464 61.300 0.019 0.000 1.088 94 I CB 2.188 40.209 38.000 0.035 0.000 1.267 94 I HN -0.190 nan 8.210 nan 0.000 0.430 95 D N 7.162 127.557 120.400 -0.009 0.000 2.688 95 D HA 0.090 4.727 4.640 -0.004 0.000 0.228 95 D C 1.584 177.868 176.300 -0.027 0.000 1.116 95 D CA -0.110 53.879 54.000 -0.019 0.000 1.023 95 D CB 0.331 41.119 40.800 -0.019 0.000 1.100 95 D HN 0.577 nan 8.370 nan 0.000 0.487 96 I N -1.048 119.519 120.570 -0.006 0.000 2.367 96 I HA -0.340 3.828 4.170 -0.004 0.000 0.256 96 I C 1.712 177.758 176.117 -0.118 0.000 1.132 96 I CA 1.027 62.311 61.300 -0.027 0.000 1.397 96 I CB -0.183 37.843 38.000 0.043 0.000 1.074 96 I HN 0.005 nan 8.210 nan 0.000 0.435 97 K N 1.445 121.726 120.400 -0.198 0.000 1.975 97 K HA -0.033 4.284 4.320 -0.004 0.000 0.210 97 K C 2.377 178.984 176.600 0.011 0.000 1.041 97 K CA 1.682 57.742 56.287 -0.379 0.000 0.942 97 K CB -0.314 31.969 32.500 -0.361 0.000 0.729 97 K HN 0.245 nan 8.250 nan 0.000 0.439 98 S N 1.234 116.948 115.700 0.023 0.000 2.392 98 S HA -0.225 4.243 4.470 -0.004 0.000 0.232 98 S C 2.039 176.668 174.600 0.047 0.000 1.041 98 S CA 1.407 59.640 58.200 0.056 0.000 1.026 98 S CB -0.351 62.864 63.200 0.026 0.000 0.845 98 S HN 0.446 nan 8.310 nan 0.000 0.465 99 A N 1.618 124.447 122.820 0.015 0.000 1.845 99 A HA 0.060 4.378 4.320 -0.004 0.000 0.215 99 A C 2.409 180.009 177.584 0.026 0.000 1.195 99 A CA 1.799 53.834 52.037 -0.004 0.000 0.616 99 A CB -1.606 17.372 19.000 -0.036 0.000 0.832 99 A HN 0.517 nan 8.150 nan 0.000 0.443 100 G N -0.158 108.679 108.800 0.061 0.000 2.476 100 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.218 100 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.218 100 G C 1.113 176.077 174.900 0.108 0.000 1.164 100 G CA 1.232 46.396 45.100 0.105 0.000 0.768 100 G HN 0.487 nan 8.290 nan 0.000 0.560 101 D N 0.274 120.770 120.400 0.160 0.000 2.311 101 D HA -0.041 4.597 4.640 -0.004 0.000 0.212 101 D C 2.342 178.664 176.300 0.036 0.000 0.972 101 D CA 0.437 54.477 54.000 0.067 0.000 0.887 101 D CB 0.033 40.876 40.800 0.072 0.000 0.915 101 D HN 0.322 nan 8.370 nan 0.000 0.497 102 L N -0.806 120.440 121.223 0.038 0.000 2.509 102 L HA 0.131 4.469 4.340 -0.004 0.000 0.222 102 L C 1.578 178.458 176.870 0.017 0.000 1.123 102 L CA 0.488 55.343 54.840 0.025 0.000 0.856 102 L CB 0.147 42.220 42.059 0.023 0.000 0.985 102 L HN 0.109 nan 8.230 nan 0.000 0.456 103 G N 1.313 110.121 108.800 0.014 0.000 2.159 103 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.227 103 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.227 103 G C 0.290 175.189 174.900 -0.002 0.000 0.986 103 G CA 0.087 45.190 45.100 0.006 0.000 0.651 103 G HN 0.383 nan 8.290 nan 0.000 0.523 104 I N -1.170 119.395 120.570 -0.009 0.000 2.321 104 I HA 0.838 5.005 4.170 -0.004 0.000 0.291 104 I C 0.456 176.552 176.117 -0.036 0.000 0.998 104 I CA -0.786 60.496 61.300 -0.029 0.000 1.227 104 I CB 1.603 39.569 38.000 -0.056 0.000 1.368 104 I HN 0.299 nan 8.210 nan 0.000 0.466 105 A N 6.186 128.983 122.820 -0.040 0.000 2.388 105 A HA 0.648 4.966 4.320 -0.004 0.000 0.257 105 A C -0.155 177.387 177.584 -0.070 0.000 1.095 105 A CA -0.367 51.641 52.037 -0.048 0.000 0.791 105 A CB 0.862 19.835 19.000 -0.045 0.000 1.029 105 A HN 0.660 nan 8.150 nan 0.000 0.489 106 V N 2.139 122.002 119.914 -0.085 0.000 2.444 106 V HA 0.376 4.493 4.120 -0.004 0.000 0.294 106 V C -0.128 175.874 176.094 -0.152 0.000 1.022 106 V CA -0.550 61.685 62.300 -0.107 0.000 0.850 106 V CB 0.934 32.700 31.823 -0.094 0.000 0.992 106 V HN 1.088 nan 8.190 nan 0.000 0.426 107 C N 4.525 123.740 119.300 -0.142 0.000 2.668 107 C HA 0.826 5.283 4.460 -0.004 0.000 0.355 107 C C -0.082 174.807 174.990 -0.169 0.000 1.277 107 C CA -0.619 58.299 59.018 -0.166 0.000 1.787 107 C CB 1.890 29.561 27.740 -0.115 0.000 2.233 107 C HN 1.028 nan 8.230 nan 0.000 0.495 108 N N -1.357 117.241 118.700 -0.170 0.000 2.825 108 N HA 0.354 5.092 4.740 -0.004 0.000 0.253 108 N C -2.023 173.443 175.510 -0.072 0.000 1.426 108 N CA -0.420 52.563 53.050 -0.112 0.000 0.851 108 N CB 1.198 39.601 38.487 -0.140 0.000 1.470 108 N HN 0.292 nan 8.380 nan 0.000 0.517 109 V N 2.233 122.130 119.914 -0.029 0.000 2.284 109 V HA 0.247 4.365 4.120 -0.004 0.000 0.260 109 V C -1.332 174.764 176.094 0.003 0.000 1.084 109 V CA -1.376 60.915 62.300 -0.015 0.000 0.894 109 V CB 0.468 32.290 31.823 -0.002 0.000 1.119 109 V HN 0.629 nan 8.190 nan 0.000 0.484 110 P HA -0.220 nan 4.420 nan 0.000 0.221 110 P C 0.395 177.707 177.300 0.020 0.000 1.160 110 P CA 2.130 65.235 63.100 0.008 0.000 0.933 110 P CB 0.269 31.963 31.700 -0.010 0.000 0.793 111 A N -2.856 119.972 122.820 0.013 0.000 2.741 111 A HA 0.653 4.970 4.320 -0.004 0.000 0.298 111 A C 0.212 177.807 177.584 0.019 0.000 1.153 111 A CA 0.181 52.228 52.037 0.016 0.000 0.816 111 A CB 0.492 19.495 19.000 0.006 0.000 1.396 111 A HN 0.098 nan 8.150 nan 0.000 0.407 112 A N 0.911 123.751 122.820 0.033 0.000 2.358 112 A HA 0.469 4.786 4.320 -0.004 0.000 0.223 112 A C 1.220 178.839 177.584 0.058 0.000 1.218 112 A CA 1.099 53.161 52.037 0.042 0.000 0.942 112 A CB 0.098 19.131 19.000 0.053 0.000 1.005 112 A HN 1.674 nan 8.150 nan 0.000 0.514 113 S N -1.220 114.521 115.700 0.069 0.000 3.021 113 S HA 0.225 4.693 4.470 -0.004 0.000 0.252 113 S C 0.879 175.507 174.600 0.046 0.000 0.996 113 S CA 0.448 58.697 58.200 0.082 0.000 1.084 113 S CB -0.217 63.100 63.200 0.194 0.000 1.021 113 S HN 0.006 nan 8.310 nan 0.000 0.566 114 V N 2.157 122.083 119.914 0.020 0.000 2.287 114 V HA -0.157 3.961 4.120 -0.004 0.000 0.248 114 V C 2.790 178.870 176.094 -0.023 0.000 1.053 114 V CA 2.200 64.497 62.300 -0.005 0.000 1.027 114 V CB -0.507 31.306 31.823 -0.016 0.000 0.646 114 V HN 0.522 nan 8.190 nan 0.000 0.447 115 E N 0.000 120.186 120.200 -0.023 0.000 2.038 115 E HA -0.246 4.102 4.350 -0.004 0.000 0.195 115 E C 2.207 178.782 176.600 -0.042 0.000 1.000 115 E CA 1.427 57.807 56.400 -0.034 0.000 0.803 115 E CB -0.384 29.298 29.700 -0.030 0.000 0.750 115 E HN 0.611 nan 8.360 nan 0.000 0.448 116 E N 0.160 120.337 120.200 -0.038 0.000 2.086 116 E HA -0.161 4.186 4.350 -0.004 0.000 0.200 116 E C 2.136 178.698 176.600 -0.063 0.000 1.012 116 E CA 1.964 58.328 56.400 -0.059 0.000 0.812 116 E CB -0.546 29.122 29.700 -0.054 0.000 0.743 116 E HN 0.218 nan 8.360 nan 0.000 0.453 117 T N 0.003 114.537 114.554 -0.033 0.000 2.812 117 T HA -0.022 4.326 4.350 -0.004 0.000 0.264 117 T C 1.898 176.558 174.700 -0.066 0.000 1.042 117 T CA 1.100 63.176 62.100 -0.040 0.000 1.140 117 T CB -0.356 68.516 68.868 0.007 0.000 0.870 117 T HN 0.288 nan 8.240 nan 0.000 0.445 118 A N 2.505 125.281 122.820 -0.073 0.000 1.865 118 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 118 A C 2.121 179.653 177.584 -0.086 0.000 1.191 118 A CA 1.872 53.849 52.037 -0.100 0.000 0.623 118 A CB -0.784 18.157 19.000 -0.097 0.000 0.826 118 A HN 0.394 nan 8.150 nan 0.000 0.444 119 D N 0.031 120.389 120.400 -0.070 0.000 2.092 119 D HA -0.106 4.531 4.640 -0.004 0.000 0.193 119 D C 2.275 178.522 176.300 -0.089 0.000 0.994 119 D CA 1.774 55.738 54.000 -0.061 0.000 0.828 119 D CB -0.602 40.169 40.800 -0.049 0.000 0.963 119 D HN 0.382 nan 8.370 nan 0.000 0.450 120 S N 0.203 115.830 115.700 -0.121 0.000 2.400 120 S HA -0.129 4.339 4.470 -0.004 0.000 0.232 120 S C 2.106 176.516 174.600 -0.317 0.000 1.025 120 S CA 1.299 59.382 58.200 -0.195 0.000 0.993 120 S CB -0.321 62.747 63.200 -0.219 0.000 0.808 120 S HN 0.313 nan 8.310 nan 0.000 0.478 121 T N 2.865 117.286 114.554 -0.221 0.000 2.668 121 T HA 0.049 4.397 4.350 -0.004 0.000 0.262 121 T C 1.728 176.360 174.700 -0.113 0.000 1.045 121 T CA 0.761 62.756 62.100 -0.175 0.000 1.152 121 T CB -0.329 68.548 68.868 0.015 0.000 0.864 121 T HN 0.170 nan 8.240 nan 0.000 0.419 122 L N 1.040 122.201 121.223 -0.103 0.000 2.187 122 L HA -0.121 4.217 4.340 -0.004 0.000 0.213 122 L C 2.865 179.671 176.870 -0.106 0.000 1.100 122 L CA 1.223 55.985 54.840 -0.129 0.000 0.765 122 L CB -1.556 40.404 42.059 -0.165 0.000 0.904 122 L HN 0.495 nan 8.230 nan 0.000 0.437 123 C N -0.384 118.875 119.300 -0.070 0.000 2.432 123 C HA -0.195 4.263 4.460 -0.004 0.000 0.277 123 C C 2.780 177.804 174.990 0.058 0.000 1.249 123 C CA 0.655 59.667 59.018 -0.010 0.000 1.725 123 C CB -0.780 26.965 27.740 0.008 0.000 2.028 123 C HN 0.536 nan 8.230 nan 0.000 0.477 124 H N -0.242 118.766 119.070 -0.102 0.000 2.387 124 H HA -0.078 4.476 4.556 -0.004 0.000 0.299 124 H C 2.164 177.407 175.328 -0.142 0.000 1.090 124 H CA 1.703 57.674 56.048 -0.129 0.000 1.332 124 H CB -0.056 29.642 29.762 -0.107 0.000 1.386 124 H HN 0.494 nan 8.280 nan 0.000 0.516 125 I N 0.774 121.363 120.570 0.031 0.000 2.252 125 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 125 I C 2.179 178.320 176.117 0.039 0.000 1.102 125 I CA 1.003 62.314 61.300 0.018 0.000 1.385 125 I CB -0.160 37.860 38.000 0.034 0.000 1.064 125 I HN 0.224 nan 8.210 nan 0.000 0.414 126 L N 0.390 121.610 121.223 -0.005 0.000 2.093 126 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 126 L C 2.160 179.012 176.870 -0.030 0.000 1.085 126 L CA 1.060 55.903 54.840 0.005 0.000 0.755 126 L CB -0.718 41.326 42.059 -0.025 0.000 0.904 126 L HN 0.327 nan 8.230 nan 0.000 0.435 127 N N 0.090 118.726 118.700 -0.106 0.000 2.364 127 N HA -0.101 4.636 4.740 -0.004 0.000 0.183 127 N C 1.809 177.125 175.510 -0.322 0.000 1.022 127 N CA 1.067 53.985 53.050 -0.220 0.000 0.883 127 N CB 0.068 38.372 38.487 -0.305 0.000 0.965 127 N HN 0.376 nan 8.380 nan 0.000 0.438 128 L N -1.027 120.011 121.223 -0.308 0.000 2.121 128 L HA -0.033 4.304 4.340 -0.004 0.000 0.200 128 L C 1.976 178.627 176.870 -0.365 0.000 1.077 128 L CA 0.649 55.229 54.840 -0.433 0.000 0.766 128 L CB -0.648 40.940 42.059 -0.784 0.000 0.931 128 L HN -0.021 nan 8.230 nan 0.000 0.452 129 Y N 0.576 120.659 120.300 -0.361 0.000 2.165 129 Y HA -0.189 4.358 4.550 -0.004 0.000 0.286 129 Y C 2.601 178.507 175.900 0.010 0.000 1.155 129 Y CA 1.314 59.344 58.100 -0.117 0.000 1.164 129 Y CB -0.036 38.409 38.460 -0.025 0.000 0.978 129 Y HN 0.055 nan 8.280 nan 0.000 0.513 130 R N -0.272 120.317 120.500 0.148 0.000 2.280 130 R HA 0.139 4.476 4.340 -0.004 0.000 0.195 130 R C 0.511 176.876 176.300 0.108 0.000 0.935 130 R CA 0.119 56.290 56.100 0.119 0.000 1.033 130 R CB -0.269 30.083 30.300 0.085 0.000 0.964 130 R HN 0.274 nan 8.270 nan 0.000 0.489 131 R N 0.251 120.808 120.500 0.095 0.000 3.627 131 R HA -0.172 4.165 4.340 -0.004 0.000 0.281 131 R C 0.951 177.310 176.300 0.099 0.000 1.140 131 R CA 1.055 57.263 56.100 0.180 0.000 0.761 131 R CB -2.245 28.267 30.300 0.353 0.000 1.181 131 R HN 0.472 nan 8.270 nan 0.000 0.472 132 T N -5.240 109.315 114.554 0.002 0.000 2.915 132 T HA -0.108 4.239 4.350 -0.004 0.000 0.269 132 T C 1.632 176.316 174.700 -0.026 0.000 1.071 132 T CA 1.621 63.727 62.100 0.009 0.000 1.132 132 T CB 0.010 68.875 68.868 -0.006 0.000 0.878 132 T HN 0.254 nan 8.240 nan 0.000 0.479 133 T N 0.210 114.658 114.554 -0.176 0.000 2.896 133 T HA 0.021 4.369 4.350 -0.004 0.000 0.263 133 T C 1.386 176.021 174.700 -0.109 0.000 1.050 133 T CA 0.691 62.640 62.100 -0.251 0.000 1.140 133 T CB -0.251 68.308 68.868 -0.515 0.000 0.877 133 T HN 0.484 nan 8.240 nan 0.000 0.457 134 W N 1.230 122.553 121.300 0.039 0.000 2.518 134 W HA 0.288 4.946 4.660 -0.004 0.000 0.273 134 W C 1.900 178.454 176.519 0.057 0.000 1.247 134 W CA -0.169 57.203 57.345 0.045 0.000 1.288 134 W CB -1.010 28.470 29.460 0.033 0.000 1.107 134 W HN 0.286 nan 8.180 nan 0.000 0.586 135 L N -0.519 120.863 121.223 0.264 0.000 1.994 135 L HA -0.278 4.060 4.340 -0.004 0.000 0.208 135 L C 2.800 179.759 176.870 0.148 0.000 1.071 135 L CA 1.808 56.753 54.840 0.174 0.000 0.745 135 L CB -1.304 40.836 42.059 0.135 0.000 0.892 135 L HN 0.037 nan 8.230 nan 0.000 0.431 136 H N 0.528 119.632 119.070 0.056 0.000 2.267 136 H HA -0.250 4.303 4.556 -0.004 0.000 0.297 136 H C 2.186 177.538 175.328 0.040 0.000 1.080 136 H CA 2.321 58.388 56.048 0.032 0.000 1.278 136 H CB -0.140 29.626 29.762 0.005 0.000 1.365 136 H HN 0.378 nan 8.280 nan 0.000 0.489 137 Q N 0.335 120.317 119.800 0.303 0.000 2.112 137 Q HA -0.175 4.162 4.340 -0.004 0.000 0.206 137 Q C 2.404 178.455 176.000 0.084 0.000 0.987 137 Q CA 1.932 57.863 55.803 0.213 0.000 0.858 137 Q CB -0.212 28.665 28.738 0.231 0.000 0.905 137 Q HN 0.563 nan 8.270 nan 0.000 0.420 138 A N 0.744 123.621 122.820 0.095 0.000 1.883 138 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 138 A C 2.067 179.649 177.584 -0.004 0.000 1.186 138 A CA 1.481 53.548 52.037 0.051 0.000 0.624 138 A CB -0.792 18.249 19.000 0.068 0.000 0.822 138 A HN 0.466 nan 8.150 nan 0.000 0.444 139 L N -1.142 120.057 121.223 -0.040 0.000 2.083 139 L HA -0.140 4.198 4.340 -0.004 0.000 0.209 139 L C 2.700 179.505 176.870 -0.108 0.000 1.083 139 L CA 1.473 56.266 54.840 -0.078 0.000 0.752 139 L CB -0.486 41.507 42.059 -0.111 0.000 0.899 139 L HN 0.428 nan 8.230 nan 0.000 0.433 140 R N 0.767 121.170 120.500 -0.161 0.000 2.341 140 R HA -0.142 4.195 4.340 -0.004 0.000 0.213 140 R C 0.954 177.221 176.300 -0.055 0.000 1.082 140 R CA 1.002 57.022 56.100 -0.135 0.000 1.017 140 R CB 0.104 30.327 30.300 -0.128 0.000 0.860 140 R HN 0.509 nan 8.270 nan 0.000 0.473 141 E N -1.710 118.468 120.200 -0.036 0.000 2.583 141 E HA 0.151 4.499 4.350 -0.004 0.000 0.213 141 E C 0.443 177.033 176.600 -0.017 0.000 0.989 141 E CA 0.345 56.735 56.400 -0.017 0.000 0.991 141 E CB 1.313 31.011 29.700 -0.004 0.000 1.040 141 E HN 0.475 nan 8.360 nan 0.000 0.481 142 G N 1.704 110.489 108.800 -0.024 0.000 2.159 142 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.227 142 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.227 142 G C 0.421 175.313 174.900 -0.014 0.000 0.986 142 G CA 0.060 45.149 45.100 -0.019 0.000 0.651 142 G HN 0.202 nan 8.290 nan 0.000 0.523 143 T N 1.499 116.045 114.554 -0.013 0.000 2.751 143 T HA 0.311 4.659 4.350 -0.004 0.000 0.279 143 T C 0.686 175.382 174.700 -0.006 0.000 0.941 143 T CA 0.299 62.395 62.100 -0.006 0.000 1.192 143 T CB 0.606 69.475 68.868 0.002 0.000 0.883 143 T HN 0.524 nan 8.240 nan 0.000 0.534 144 R N 3.324 123.821 120.500 -0.005 0.000 2.234 144 R HA 0.407 4.745 4.340 -0.004 0.000 0.324 144 R C -1.158 175.143 176.300 0.001 0.000 1.054 144 R CA -0.398 55.700 56.100 -0.004 0.000 0.912 144 R CB 0.462 30.760 30.300 -0.004 0.000 1.030 144 R HN 0.382 nan 8.270 nan 0.000 0.455 145 V N 5.842 125.757 119.914 0.002 0.000 2.326 145 V HA 0.100 4.218 4.120 -0.004 0.000 0.281 145 V C 0.404 176.501 176.094 0.005 0.000 1.015 145 V CA -0.531 61.773 62.300 0.006 0.000 0.823 145 V CB 1.041 32.870 31.823 0.011 0.000 1.009 145 V HN 0.837 nan 8.190 nan 0.000 0.436 146 Q N 4.800 124.603 119.800 0.005 0.000 2.205 146 Q HA 0.164 4.501 4.340 -0.004 0.000 0.193 146 Q C 1.263 177.266 176.000 0.006 0.000 0.995 146 Q CA 1.240 57.046 55.803 0.004 0.000 0.842 146 Q CB -0.122 28.618 28.738 0.003 0.000 0.941 146 Q HN 0.759 nan 8.270 nan 0.000 0.515 147 S N -0.207 115.497 115.700 0.006 0.000 2.614 147 S HA 0.216 4.684 4.470 -0.004 0.000 0.265 147 S C 1.287 175.893 174.600 0.009 0.000 1.303 147 S CA -0.173 58.031 58.200 0.007 0.000 1.000 147 S CB 1.048 64.251 63.200 0.006 0.000 0.935 147 S HN 0.213 nan 8.310 nan 0.000 0.551 148 V N 1.577 121.497 119.914 0.010 0.000 2.594 148 V HA -0.116 4.002 4.120 -0.004 0.000 0.253 148 V C 2.578 178.680 176.094 0.013 0.000 1.069 148 V CA 1.771 64.079 62.300 0.012 0.000 1.082 148 V CB -1.153 30.677 31.823 0.011 0.000 0.680 148 V HN 0.800 nan 8.190 nan 0.000 0.469 149 E N 0.373 120.579 120.200 0.010 0.000 2.038 149 E HA -0.281 4.066 4.350 -0.004 0.000 0.195 149 E C 2.241 178.848 176.600 0.011 0.000 1.000 149 E CA 1.617 58.023 56.400 0.010 0.000 0.803 149 E CB -0.368 29.336 29.700 0.007 0.000 0.750 149 E HN 0.706 nan 8.360 nan 0.000 0.448 150 Q N 0.187 119.994 119.800 0.011 0.000 2.124 150 Q HA -0.066 4.272 4.340 -0.004 0.000 0.202 150 Q C 2.460 178.469 176.000 0.017 0.000 0.977 150 Q CA 0.798 56.608 55.803 0.011 0.000 0.850 150 Q CB -0.165 28.578 28.738 0.009 0.000 0.901 150 Q HN 0.311 nan 8.270 nan 0.000 0.429 151 I N 0.758 121.340 120.570 0.019 0.000 2.163 151 I HA -0.317 3.851 4.170 -0.004 0.000 0.243 151 I C 2.185 178.320 176.117 0.030 0.000 1.085 151 I CA 1.329 62.645 61.300 0.025 0.000 1.347 151 I CB -0.333 37.681 38.000 0.025 0.000 1.044 151 I HN 0.198 nan 8.210 nan 0.000 0.408 152 R N 0.584 121.099 120.500 0.026 0.000 2.237 152 R HA -0.114 4.224 4.340 -0.004 0.000 0.219 152 R C 1.827 178.143 176.300 0.027 0.000 1.080 152 R CA 0.895 57.012 56.100 0.029 0.000 0.995 152 R CB -0.229 30.085 30.300 0.023 0.000 0.875 152 R HN 0.573 nan 8.270 nan 0.000 0.462 153 E N 0.354 120.566 120.200 0.021 0.000 2.030 153 E HA -0.083 4.265 4.350 -0.004 0.000 0.189 153 E C 2.008 178.618 176.600 0.018 0.000 0.974 153 E CA 0.727 57.136 56.400 0.015 0.000 0.807 153 E CB -0.114 29.591 29.700 0.009 0.000 0.771 153 E HN 0.026 nan 8.360 nan 0.000 0.451 154 V N 1.053 120.981 119.914 0.023 0.000 2.490 154 V HA -0.133 3.984 4.120 -0.004 0.000 0.250 154 V C 1.747 177.870 176.094 0.050 0.000 1.061 154 V CA 2.050 64.368 62.300 0.030 0.000 1.064 154 V CB -0.124 31.720 31.823 0.034 0.000 0.670 154 V HN 0.294 nan 8.190 nan 0.000 0.461 155 A N -0.667 122.187 122.820 0.056 0.000 2.345 155 A HA 0.274 4.592 4.320 -0.004 0.000 0.225 155 A C 1.399 179.028 177.584 0.074 0.000 1.243 155 A CA 0.726 52.810 52.037 0.079 0.000 0.875 155 A CB -0.379 18.667 19.000 0.077 0.000 0.929 155 A HN 0.528 nan 8.150 nan 0.000 0.502 156 S N 0.330 116.059 115.700 0.049 0.000 2.643 156 S HA 0.370 4.837 4.470 -0.004 0.000 0.329 156 S C 1.222 175.853 174.600 0.051 0.000 1.193 156 S CA 1.074 59.299 58.200 0.041 0.000 1.293 156 S CB -0.591 62.620 63.200 0.018 0.000 1.205 156 S HN 1.377 nan 8.310 nan 0.000 0.550 157 G N 3.152 112.002 108.800 0.082 0.000 3.302 157 G HA2 0.091 4.049 3.960 -0.004 0.000 0.216 157 G HA3 0.091 4.049 3.960 -0.004 0.000 0.216 157 G C 0.189 175.195 174.900 0.177 0.000 1.008 157 G CA -0.104 45.066 45.100 0.116 0.000 0.852 157 G HN 1.273 nan 8.290 nan 0.000 0.485 158 A N 0.966 123.884 122.820 0.164 0.000 2.537 158 A HA 0.697 5.014 4.320 -0.004 0.000 0.260 158 A C 0.789 178.490 177.584 0.194 0.000 1.082 158 A CA 1.458 53.606 52.037 0.184 0.000 0.765 158 A CB -0.057 19.029 19.000 0.142 0.000 1.019 158 A HN 1.923 nan 8.150 nan 0.000 0.507 159 A N 3.030 126.020 122.820 0.284 0.000 2.313 159 A HA 0.767 5.085 4.320 -0.004 0.000 0.323 159 A C 0.395 178.121 177.584 0.237 0.000 1.133 159 A CA -0.826 51.383 52.037 0.287 0.000 0.847 159 A CB 0.657 19.901 19.000 0.407 0.000 1.308 159 A HN 0.977 nan 8.150 nan 0.000 0.475 160 R N 0.610 121.191 120.500 0.136 0.000 2.357 160 R HA 0.457 4.794 4.340 -0.004 0.000 0.296 160 R C -0.114 176.122 176.300 -0.107 0.000 1.052 160 R CA -0.309 55.800 56.100 0.014 0.000 0.988 160 R CB 0.310 30.612 30.300 0.004 0.000 1.025 160 R HN 0.712 nan 8.270 nan 0.000 0.469 161 I N 2.153 122.541 120.570 -0.303 0.000 2.703 161 I HA 0.016 4.184 4.170 -0.004 0.000 0.259 161 I C 0.847 176.670 176.117 -0.490 0.000 1.151 161 I CA -0.089 60.809 61.300 -0.670 0.000 1.470 161 I CB -0.062 37.372 38.000 -0.944 0.000 1.112 161 I HN 0.501 nan 8.210 nan 0.000 0.437 162 R N 1.800 122.136 120.500 -0.274 0.000 2.561 162 R HA 0.109 4.446 4.340 -0.004 0.000 0.347 162 R C 0.777 177.012 176.300 -0.108 0.000 0.916 162 R CA 1.088 57.086 56.100 -0.170 0.000 1.063 162 R CB -0.514 29.723 30.300 -0.104 0.000 0.916 162 R HN 0.488 nan 8.270 nan 0.000 0.410 163 G N 2.819 111.572 108.800 -0.077 0.000 2.349 163 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.213 163 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.213 163 G C -0.351 174.570 174.900 0.036 0.000 1.044 163 G CA -0.193 44.898 45.100 -0.015 0.000 0.633 163 G HN 0.567 nan 8.290 nan 0.000 0.506 164 E N 1.806 122.026 120.200 0.034 0.000 2.481 164 E HA 0.263 4.611 4.350 -0.004 0.000 0.263 164 E C -0.040 176.754 176.600 0.324 0.000 0.992 164 E CA 0.827 57.337 56.400 0.184 0.000 0.938 164 E CB 0.465 30.301 29.700 0.227 0.000 0.933 164 E HN 0.290 nan 8.360 nan 0.000 0.453 165 T N 3.371 118.077 114.554 0.254 0.000 2.744 165 T HA 0.257 4.604 4.350 -0.004 0.000 0.291 165 T C -0.019 174.776 174.700 0.159 0.000 0.957 165 T CA -0.590 61.626 62.100 0.193 0.000 1.002 165 T CB 0.351 69.276 68.868 0.096 0.000 0.919 165 T HN 0.167 nan 8.240 nan 0.000 0.468 166 L N 4.509 125.758 121.223 0.042 0.000 2.261 166 L HA 0.609 4.947 4.340 -0.004 0.000 0.289 166 L C 0.570 177.418 176.870 -0.037 0.000 1.059 166 L CA -0.052 54.681 54.840 -0.179 0.000 0.816 166 L CB 0.275 41.984 42.059 -0.584 0.000 1.191 166 L HN 0.684 nan 8.230 nan 0.000 0.431 167 G N 6.794 115.597 108.800 0.006 0.000 2.338 167 G HA2 0.492 4.450 3.960 -0.004 0.000 0.295 167 G HA3 0.492 4.450 3.960 -0.004 0.000 0.295 167 G C -0.474 174.467 174.900 0.070 0.000 1.132 167 G CA -0.428 44.702 45.100 0.051 0.000 0.922 167 G HN 0.626 nan 8.290 nan 0.000 0.427 168 I N 2.911 123.560 120.570 0.131 0.000 2.378 168 I HA 0.315 4.483 4.170 -0.004 0.000 0.291 168 I C -0.229 176.023 176.117 0.226 0.000 0.992 168 I CA -0.601 60.807 61.300 0.180 0.000 1.154 168 I CB 2.022 40.138 38.000 0.194 0.000 1.315 168 I HN 0.243 nan 8.210 nan 0.000 0.448 169 I N 5.924 126.605 120.570 0.185 0.000 2.337 169 I HA 0.475 4.643 4.170 -0.004 0.000 0.285 169 I C 0.329 176.534 176.117 0.145 0.000 1.041 169 I CA -0.262 61.154 61.300 0.193 0.000 1.199 169 I CB 1.176 39.268 38.000 0.154 0.000 1.370 169 I HN 0.853 nan 8.210 nan 0.000 0.470 170 G N 5.591 114.464 108.800 0.122 0.000 3.238 170 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.684 170 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.684 170 G C -1.019 173.896 174.900 0.025 0.000 1.156 170 G CA -0.947 44.190 45.100 0.061 0.000 1.048 170 G HN 0.497 nan 8.290 nan 0.000 0.462 171 L N 3.481 124.649 121.223 -0.092 0.000 2.923 171 L HA 0.639 4.977 4.340 -0.004 0.000 0.231 171 L C 1.204 177.960 176.870 -0.191 0.000 1.300 171 L CA 0.663 55.351 54.840 -0.253 0.000 1.184 171 L CB -0.080 41.554 42.059 -0.708 0.000 1.511 171 L HN 0.829 nan 8.230 nan 0.000 0.448 172 G N -0.187 108.554 108.800 -0.098 0.000 2.543 172 G HA2 0.204 4.162 3.960 -0.004 0.000 0.267 172 G HA3 0.204 4.162 3.960 -0.004 0.000 0.267 172 G C 0.808 175.659 174.900 -0.082 0.000 1.406 172 G CA -0.486 44.574 45.100 -0.067 0.000 1.048 172 G HN 0.399 nan 8.290 nan 0.000 0.548 173 R N -1.493 118.977 120.500 -0.050 0.000 2.115 173 R HA -0.159 4.178 4.340 -0.004 0.000 0.239 173 R C 2.559 178.810 176.300 -0.081 0.000 1.133 173 R CA 1.835 57.903 56.100 -0.053 0.000 0.935 173 R CB -0.924 29.362 30.300 -0.023 0.000 0.853 173 R HN 0.265 nan 8.270 nan 0.000 0.433 174 V N 0.143 120.009 119.914 -0.080 0.000 2.270 174 V HA -0.151 3.967 4.120 -0.004 0.000 0.245 174 V C 2.462 178.382 176.094 -0.291 0.000 1.043 174 V CA 2.103 64.318 62.300 -0.141 0.000 1.014 174 V CB -1.216 30.561 31.823 -0.076 0.000 0.645 174 V HN 0.605 nan 8.190 nan 0.000 0.447 175 G N -0.844 107.786 108.800 -0.283 0.000 2.505 175 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.220 175 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.220 175 G C 1.520 176.262 174.900 -0.264 0.000 1.145 175 G CA 1.225 46.122 45.100 -0.339 0.000 0.761 175 G HN 0.573 nan 8.290 nan 0.000 0.571 176 Q N 0.034 119.712 119.800 -0.203 0.000 2.079 176 Q HA 0.068 4.406 4.340 -0.004 0.000 0.200 176 Q C 3.065 178.987 176.000 -0.130 0.000 0.974 176 Q CA 1.123 56.827 55.803 -0.166 0.000 0.840 176 Q CB -0.275 28.377 28.738 -0.143 0.000 0.898 176 Q HN 0.487 nan 8.270 nan 0.000 0.430 177 A N 0.411 123.150 122.820 -0.134 0.000 1.940 177 A HA -0.159 4.158 4.320 -0.004 0.000 0.219 177 A C 2.311 179.830 177.584 -0.109 0.000 1.176 177 A CA 1.422 53.398 52.037 -0.103 0.000 0.631 177 A CB -0.698 18.242 19.000 -0.099 0.000 0.814 177 A HN 0.223 nan 8.150 nan 0.000 0.446 178 V N -0.285 119.519 119.914 -0.184 0.000 2.407 178 V HA -0.231 3.887 4.120 -0.004 0.000 0.248 178 V C 3.003 179.042 176.094 -0.091 0.000 1.055 178 V CA 1.841 64.036 62.300 -0.175 0.000 1.049 178 V CB -1.196 30.435 31.823 -0.320 0.000 0.662 178 V HN 0.614 nan 8.190 nan 0.000 0.455 179 A N -0.216 122.556 122.820 -0.080 0.000 1.969 179 A HA -0.096 4.221 4.320 -0.004 0.000 0.218 179 A C 2.201 179.800 177.584 0.026 0.000 1.169 179 A CA 1.491 53.519 52.037 -0.015 0.000 0.635 179 A CB -0.435 18.558 19.000 -0.012 0.000 0.810 179 A HN 0.514 nan 8.150 nan 0.000 0.445 180 L N -1.246 119.982 121.223 0.009 0.000 2.056 180 L HA -0.162 4.175 4.340 -0.004 0.000 0.207 180 L C 2.842 179.759 176.870 0.079 0.000 1.078 180 L CA 1.480 56.340 54.840 0.034 0.000 0.749 180 L CB -0.491 41.575 42.059 0.011 0.000 0.901 180 L HN 0.340 nan 8.230 nan 0.000 0.433 181 R N -0.033 120.515 120.500 0.081 0.000 2.090 181 R HA -0.035 4.303 4.340 -0.004 0.000 0.228 181 R C 2.482 178.941 176.300 0.265 0.000 1.110 181 R CA 1.056 57.257 56.100 0.168 0.000 0.973 181 R CB -0.433 29.930 30.300 0.105 0.000 0.869 181 R HN 0.313 nan 8.270 nan 0.000 0.440 182 A N 1.884 124.799 122.820 0.159 0.000 1.883 182 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 182 A C 1.874 179.675 177.584 0.363 0.000 1.186 182 A CA 1.449 53.629 52.037 0.238 0.000 0.624 182 A CB -0.302 18.733 19.000 0.057 0.000 0.822 182 A HN 0.186 nan 8.150 nan 0.000 0.444 183 K N -0.358 120.181 120.400 0.232 0.000 2.209 183 K HA -0.063 4.255 4.320 -0.004 0.000 0.204 183 K C 2.192 178.898 176.600 0.177 0.000 1.048 183 K CA 0.948 57.349 56.287 0.190 0.000 0.940 183 K CB -0.319 32.253 32.500 0.119 0.000 0.729 183 K HN 0.469 nan 8.250 nan 0.000 0.451 184 A N 0.700 123.647 122.820 0.212 0.000 1.972 184 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 184 A C 1.490 179.087 177.584 0.022 0.000 1.169 184 A CA 1.223 53.325 52.037 0.108 0.000 0.635 184 A CB -0.450 18.611 19.000 0.101 0.000 0.810 184 A HN 0.206 nan 8.150 nan 0.000 0.446 185 F N -0.847 119.103 119.950 -0.000 0.000 2.732 185 F HA 0.364 4.889 4.527 -0.004 0.000 0.303 185 F C 1.834 177.514 175.800 -0.201 0.000 1.110 185 F CA 0.325 58.262 58.000 -0.105 0.000 1.355 185 F CB -0.061 38.857 39.000 -0.136 0.000 1.081 185 F HN 0.355 nan 8.300 nan 0.000 0.565 186 G N -0.589 108.237 108.800 0.044 0.000 2.175 186 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.244 186 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.244 186 G C 0.319 175.214 174.900 -0.008 0.000 0.982 186 G CA -0.623 44.462 45.100 -0.024 0.000 0.641 186 G HN 0.110 nan 8.290 nan 0.000 0.527 187 F N 1.270 121.250 119.950 0.050 0.000 2.545 187 F HA 0.265 4.789 4.527 -0.004 0.000 0.348 187 F C 1.211 177.030 175.800 0.032 0.000 1.163 187 F CA 0.181 58.195 58.000 0.022 0.000 1.331 187 F CB 0.556 39.569 39.000 0.022 0.000 1.138 187 F HN 0.156 nan 8.300 nan 0.000 0.602 188 N N 2.387 121.271 118.700 0.306 0.000 2.949 188 N HA 0.309 5.046 4.740 -0.004 0.000 0.243 188 N C -1.339 174.259 175.510 0.146 0.000 1.113 188 N CA -0.374 52.776 53.050 0.167 0.000 0.980 188 N CB 0.393 38.947 38.487 0.112 0.000 1.256 188 N HN 0.249 nan 8.380 nan 0.000 0.508 189 V N 3.379 123.376 119.914 0.138 0.000 2.740 189 V HA 0.190 4.308 4.120 -0.004 0.000 0.303 189 V C 0.181 176.342 176.094 0.112 0.000 1.054 189 V CA -0.141 62.223 62.300 0.106 0.000 1.106 189 V CB 0.531 32.422 31.823 0.113 0.000 0.957 189 V HN 0.506 nan 8.190 nan 0.000 0.486 190 L N 3.883 125.175 121.223 0.115 0.000 2.505 190 L HA 0.869 5.207 4.340 -0.004 0.000 0.259 190 L C -0.896 176.059 176.870 0.142 0.000 0.952 190 L CA -0.747 54.138 54.840 0.075 0.000 0.840 190 L CB 1.741 43.820 42.059 0.033 0.000 1.358 190 L HN 0.528 nan 8.230 nan 0.000 0.409 191 F N 1.170 121.167 119.950 0.079 0.000 2.654 191 F HA 0.889 5.414 4.527 -0.004 0.000 0.334 191 F C -1.529 174.371 175.800 0.166 0.000 1.078 191 F CA -1.299 56.760 58.000 0.099 0.000 0.986 191 F CB 1.579 40.617 39.000 0.062 0.000 1.362 191 F HN 0.672 nan 8.300 nan 0.000 0.498 192 Y N 1.224 121.697 120.300 0.290 0.000 2.361 192 Y HA 0.484 5.032 4.550 -0.003 0.000 0.328 192 Y C -1.922 174.103 175.900 0.209 0.000 1.044 192 Y CA -1.476 56.710 58.100 0.144 0.000 1.085 192 Y CB 1.414 39.895 38.460 0.036 0.000 1.194 192 Y HN 0.821 nan 8.280 nan 0.000 0.438 193 D N 8.673 128.935 120.400 -0.230 0.000 2.411 193 D HA 0.272 4.910 4.640 -0.004 0.000 0.239 193 D C -2.430 173.635 176.300 -0.392 0.000 1.307 193 D CA -1.503 52.311 54.000 -0.310 0.000 0.930 193 D CB 2.004 42.792 40.800 -0.020 0.000 1.395 193 D HN 0.308 nan 8.370 nan 0.000 0.536 194 P HA -0.163 nan 4.420 nan 0.000 0.216 194 P C 0.852 177.926 177.300 -0.376 0.000 1.157 194 P CA 1.296 64.045 63.100 -0.585 0.000 0.880 194 P CB 0.034 31.223 31.700 -0.851 0.000 0.791 195 Y N -1.832 118.401 120.300 -0.112 0.000 2.578 195 Y HA 0.139 4.687 4.550 -0.003 0.000 0.297 195 Y C 1.355 177.230 175.900 -0.041 0.000 1.176 195 Y CA -0.457 57.602 58.100 -0.067 0.000 1.315 195 Y CB -1.159 37.259 38.460 -0.070 0.000 1.031 195 Y HN -0.007 nan 8.280 nan 0.000 0.524 196 L N 0.951 122.204 121.223 0.049 0.000 2.371 196 L HA 0.210 4.548 4.340 -0.004 0.000 0.272 196 L C 0.651 177.554 176.870 0.055 0.000 1.124 196 L CA -0.584 54.284 54.840 0.047 0.000 0.816 196 L CB 0.705 42.782 42.059 0.030 0.000 1.129 196 L HN 0.158 nan 8.230 nan 0.000 0.448 197 S N 1.934 117.662 115.700 0.047 0.000 2.573 197 S HA 0.112 4.579 4.470 -0.004 0.000 0.277 197 S C -0.393 174.245 174.600 0.063 0.000 1.346 197 S CA -0.976 57.252 58.200 0.047 0.000 1.034 197 S CB 0.647 63.868 63.200 0.034 0.000 0.879 197 S HN 0.490 nan 8.310 nan 0.000 0.528 198 D N 0.904 121.338 120.400 0.057 0.000 2.345 198 D HA 0.451 5.088 4.640 -0.004 0.000 0.247 198 D C 1.331 177.669 176.300 0.063 0.000 1.108 198 D CA 1.141 55.179 54.000 0.064 0.000 0.894 198 D CB 1.072 41.900 40.800 0.048 0.000 1.203 198 D HN 0.927 nan 8.370 nan 0.000 0.430 199 G N 1.665 110.512 108.800 0.078 0.000 2.279 199 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.223 199 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.223 199 G C 1.199 176.150 174.900 0.084 0.000 1.015 199 G CA -0.075 45.067 45.100 0.070 0.000 0.621 199 G HN 0.475 nan 8.290 nan 0.000 0.506 200 I N 3.051 123.676 120.570 0.091 0.000 2.315 200 I HA -0.173 3.994 4.170 -0.004 0.000 0.251 200 I C 2.883 179.074 176.117 0.123 0.000 1.125 200 I CA 2.393 63.736 61.300 0.072 0.000 1.392 200 I CB -1.049 36.965 38.000 0.023 0.000 1.065 200 I HN 0.696 nan 8.210 nan 0.000 0.424 201 E N 1.256 121.607 120.200 0.252 0.000 2.110 201 E HA -0.236 4.111 4.350 -0.004 0.000 0.193 201 E C 2.029 178.732 176.600 0.172 0.000 0.988 201 E CA 0.942 57.544 56.400 0.336 0.000 0.804 201 E CB -0.539 29.348 29.700 0.312 0.000 0.745 201 E HN 0.401 nan 8.360 nan 0.000 0.458 202 R N 1.122 121.690 120.500 0.113 0.000 2.073 202 R HA 0.048 4.385 4.340 -0.004 0.000 0.234 202 R C 2.536 178.873 176.300 0.061 0.000 1.134 202 R CA 1.485 57.629 56.100 0.073 0.000 0.952 202 R CB -1.266 29.067 30.300 0.055 0.000 0.850 202 R HN 0.372 nan 8.270 nan 0.000 0.433 203 A N 1.105 123.957 122.820 0.055 0.000 1.940 203 A HA -0.105 4.213 4.320 -0.004 0.000 0.219 203 A C 2.183 179.788 177.584 0.035 0.000 1.176 203 A CA 1.309 53.367 52.037 0.036 0.000 0.631 203 A CB -0.447 18.568 19.000 0.025 0.000 0.814 203 A HN 0.238 nan 8.150 nan 0.000 0.446 204 L N -1.328 119.925 121.223 0.048 0.000 2.607 204 L HA 0.252 4.590 4.340 -0.004 0.000 0.228 204 L C 1.353 178.264 176.870 0.068 0.000 1.123 204 L CA 0.302 55.169 54.840 0.045 0.000 0.890 204 L CB -0.276 41.799 42.059 0.027 0.000 1.103 204 L HN 0.531 nan 8.230 nan 0.000 0.468 205 G N 1.755 110.602 108.800 0.078 0.000 2.351 205 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.297 205 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.297 205 G C -0.368 174.593 174.900 0.101 0.000 1.054 205 G CA 0.110 45.256 45.100 0.076 0.000 1.123 205 G HN 0.240 nan 8.290 nan 0.000 0.512 206 L N -1.085 120.228 121.223 0.151 0.000 2.371 206 L HA 0.580 4.918 4.340 -0.004 0.000 0.262 206 L C 0.311 177.255 176.870 0.123 0.000 1.006 206 L CA -1.224 53.731 54.840 0.191 0.000 0.818 206 L CB 2.120 44.389 42.059 0.351 0.000 1.354 206 L HN 0.329 nan 8.230 nan 0.000 0.415 207 Q N 2.460 122.284 119.800 0.039 0.000 2.286 207 Q HA 0.305 4.643 4.340 -0.004 0.000 0.257 207 Q C -0.682 175.116 176.000 -0.336 0.000 0.941 207 Q CA -0.160 55.597 55.803 -0.076 0.000 0.912 207 Q CB 1.083 29.803 28.738 -0.030 0.000 1.192 207 Q HN 0.447 nan 8.270 nan 0.000 0.410 208 R N 3.960 124.212 120.500 -0.414 0.000 2.409 208 R HA 0.409 4.747 4.340 -0.004 0.000 0.313 208 R C -1.008 175.104 176.300 -0.315 0.000 0.953 208 R CA -0.665 54.997 56.100 -0.730 0.000 0.849 208 R CB 1.032 30.856 30.300 -0.793 0.000 1.171 208 R HN 0.640 nan 8.270 nan 0.000 0.458 209 V N 1.373 121.152 119.914 -0.225 0.000 3.036 209 V HA 0.392 4.510 4.120 -0.004 0.000 0.308 209 V C 0.478 176.587 176.094 0.024 0.000 1.070 209 V CA -0.299 61.955 62.300 -0.077 0.000 1.056 209 V CB 1.848 33.621 31.823 -0.083 0.000 1.084 209 V HN 0.790 nan 8.190 nan 0.000 0.471 210 S N 0.405 116.119 115.700 0.023 0.000 2.511 210 S HA 0.196 4.663 4.470 -0.004 0.000 0.214 210 S C 0.711 175.408 174.600 0.162 0.000 0.997 210 S CA 0.501 58.770 58.200 0.115 0.000 0.908 210 S CB 0.058 63.284 63.200 0.044 0.000 0.803 210 S HN 1.179 nan 8.310 nan 0.000 0.504 211 T N -1.167 113.282 114.554 -0.175 0.000 2.909 211 T HA 0.514 4.861 4.350 -0.004 0.000 0.299 211 T C 0.679 174.784 174.700 -0.991 0.000 1.073 211 T CA -0.795 61.028 62.100 -0.461 0.000 0.999 211 T CB 1.469 70.205 68.868 -0.220 0.000 1.098 211 T HN 0.024 nan 8.240 nan 0.000 0.477 212 L N 1.462 121.935 121.223 -1.250 0.000 2.129 212 L HA -0.120 4.218 4.340 -0.004 0.000 0.212 212 L C 2.672 179.286 176.870 -0.426 0.000 1.087 212 L CA 1.822 56.149 54.840 -0.855 0.000 0.757 212 L CB -0.374 41.472 42.059 -0.356 0.000 0.896 212 L HN 0.972 nan 8.230 nan 0.000 0.434 213 Q N -0.243 119.355 119.800 -0.337 0.000 2.084 213 Q HA -0.248 4.090 4.340 -0.004 0.000 0.202 213 Q C 1.707 177.566 176.000 -0.235 0.000 0.978 213 Q CA 2.135 57.787 55.803 -0.252 0.000 0.844 213 Q CB -0.054 28.547 28.738 -0.228 0.000 0.898 213 Q HN 0.638 nan 8.270 nan 0.000 0.426 214 D N 0.697 120.929 120.400 -0.281 0.000 2.097 214 D HA -0.188 4.450 4.640 -0.004 0.000 0.195 214 D C 2.001 178.151 176.300 -0.250 0.000 0.989 214 D CA 0.966 54.795 54.000 -0.285 0.000 0.827 214 D CB -0.299 40.344 40.800 -0.262 0.000 0.966 214 D HN 0.309 nan 8.370 nan 0.000 0.456 215 L N 0.438 121.534 121.223 -0.211 0.000 1.955 215 L HA -0.217 4.121 4.340 -0.004 0.000 0.213 215 L C 2.216 179.059 176.870 -0.045 0.000 1.072 215 L CA 1.110 55.890 54.840 -0.100 0.000 0.755 215 L CB -0.267 41.737 42.059 -0.092 0.000 0.888 215 L HN -0.049 nan 8.230 nan 0.000 0.432 216 L N -0.595 120.588 121.223 -0.067 0.000 2.263 216 L HA -0.264 4.073 4.340 -0.004 0.000 0.216 216 L C 2.184 179.071 176.870 0.029 0.000 1.111 216 L CA 1.715 56.537 54.840 -0.029 0.000 0.773 216 L CB -1.072 40.948 42.059 -0.065 0.000 0.906 216 L HN 0.336 nan 8.230 nan 0.000 0.439 217 F N -0.583 119.275 119.950 -0.154 0.000 2.270 217 F HA -0.055 4.470 4.527 -0.004 0.000 0.295 217 F C 2.182 178.001 175.800 0.032 0.000 1.087 217 F CA 1.257 59.183 58.000 -0.122 0.000 1.365 217 F CB -0.217 38.638 39.000 -0.242 0.000 1.056 217 F HN 0.225 nan 8.300 nan 0.000 0.506 218 H N -1.085 117.921 119.070 -0.108 0.000 2.505 218 H HA 0.334 4.888 4.556 -0.004 0.000 0.289 218 H C -0.128 175.144 175.328 -0.093 0.000 1.052 218 H CA -0.363 55.582 56.048 -0.172 0.000 1.156 218 H CB 0.222 29.944 29.762 -0.066 0.000 1.507 218 H HN -0.032 nan 8.280 nan 0.000 0.548 219 S N 0.247 115.969 115.700 0.037 0.000 2.503 219 S HA 0.099 4.567 4.470 -0.004 0.000 0.301 219 S C 0.255 174.872 174.600 0.028 0.000 1.087 219 S CA -0.824 57.401 58.200 0.042 0.000 1.042 219 S CB 1.863 65.088 63.200 0.041 0.000 1.043 219 S HN 0.337 nan 8.310 nan 0.000 0.489 220 D N 0.318 120.768 120.400 0.083 0.000 2.388 220 D HA 0.120 4.758 4.640 -0.004 0.000 0.208 220 D C 0.213 176.596 176.300 0.139 0.000 1.035 220 D CA 0.450 54.508 54.000 0.096 0.000 0.875 220 D CB 0.585 41.506 40.800 0.202 0.000 0.984 220 D HN 0.404 nan 8.370 nan 0.000 0.508 221 C N 1.758 121.170 119.300 0.186 0.000 2.505 221 C HA 0.499 4.957 4.460 -0.004 0.000 0.342 221 C C -0.897 174.148 174.990 0.092 0.000 1.121 221 C CA -0.472 58.675 59.018 0.214 0.000 1.306 221 C CB 0.193 28.155 27.740 0.369 0.000 1.897 221 C HN -0.118 nan 8.230 nan 0.000 0.446 222 V N 5.387 125.343 119.914 0.070 0.000 2.435 222 V HA 0.708 4.826 4.120 -0.004 0.000 0.290 222 V C 0.466 176.563 176.094 0.004 0.000 1.030 222 V CA 0.013 62.331 62.300 0.030 0.000 0.881 222 V CB 1.816 33.648 31.823 0.015 0.000 0.983 222 V HN 0.917 nan 8.190 nan 0.000 0.445 223 T N 6.014 120.558 114.554 -0.017 0.000 2.861 223 T HA 0.637 4.985 4.350 -0.004 0.000 0.287 223 T C -0.871 173.714 174.700 -0.192 0.000 1.003 223 T CA -0.464 61.575 62.100 -0.102 0.000 0.977 223 T CB 0.832 69.670 68.868 -0.049 0.000 0.996 223 T HN 0.441 nan 8.240 nan 0.000 0.448 224 L N 5.557 126.582 121.223 -0.330 0.000 2.276 224 L HA 0.500 4.838 4.340 -0.004 0.000 0.286 224 L C 0.416 176.951 176.870 -0.559 0.000 1.061 224 L CA -0.629 54.035 54.840 -0.294 0.000 0.807 224 L CB 0.689 42.644 42.059 -0.173 0.000 1.177 224 L HN 0.747 nan 8.230 nan 0.000 0.429 225 H N 1.899 120.967 119.070 -0.003 0.000 2.885 225 H HA 0.153 4.706 4.556 -0.004 0.000 0.237 225 H C -0.492 174.832 175.328 -0.007 0.000 1.229 225 H CA -0.467 55.573 56.048 -0.014 0.000 0.947 225 H CB 0.821 30.567 29.762 -0.026 0.000 2.223 225 H HN 0.655 nan 8.280 nan 0.000 0.628 226 C N -0.488 118.851 119.300 0.065 0.000 2.435 226 C HA 0.890 5.347 4.460 -0.004 0.000 0.333 226 C C 1.319 176.328 174.990 0.031 0.000 1.202 226 C CA -1.031 58.020 59.018 0.055 0.000 1.830 226 C CB 0.877 28.651 27.740 0.056 0.000 2.326 226 C HN 0.508 nan 8.230 nan 0.000 0.507 227 G N 2.359 111.170 108.800 0.019 0.000 2.361 227 G HA2 0.441 4.399 3.960 -0.004 0.000 0.260 227 G HA3 0.441 4.399 3.960 -0.004 0.000 0.260 227 G C -0.469 174.412 174.900 -0.033 0.000 1.261 227 G CA -0.247 44.831 45.100 -0.038 0.000 0.897 227 G HN 1.009 nan 8.290 nan 0.000 0.499 228 L N 2.449 123.643 121.223 -0.048 0.000 2.456 228 L HA 0.377 4.715 4.340 -0.004 0.000 0.272 228 L C 0.374 177.222 176.870 -0.036 0.000 1.189 228 L CA 0.086 54.922 54.840 -0.007 0.000 0.846 228 L CB 0.494 42.558 42.059 0.008 0.000 1.111 228 L HN 0.907 nan 8.230 nan 0.000 0.475 229 N N 0.380 119.101 118.700 0.036 0.000 3.588 229 N HA 0.213 4.950 4.740 -0.004 0.000 0.340 229 N C -0.213 175.334 175.510 0.062 0.000 1.609 229 N CA -0.127 52.940 53.050 0.027 0.000 0.811 229 N CB 0.120 38.637 38.487 0.050 0.000 2.184 229 N HN 0.514 nan 8.380 nan 0.000 0.577 230 E N -1.369 118.861 120.200 0.050 0.000 2.285 230 E HA -0.039 4.308 4.350 -0.004 0.000 0.194 230 E C 0.439 176.971 176.600 -0.113 0.000 0.997 230 E CA 1.076 57.435 56.400 -0.067 0.000 0.845 230 E CB -0.341 29.255 29.700 -0.173 0.000 0.782 230 E HN 0.615 nan 8.360 nan 0.000 0.491 231 H N 1.007 120.135 119.070 0.096 0.000 2.476 231 H HA 0.072 4.625 4.556 -0.004 0.000 0.292 231 H C 1.188 176.605 175.328 0.148 0.000 1.019 231 H CA 1.263 57.389 56.048 0.129 0.000 1.330 231 H CB 0.055 29.917 29.762 0.167 0.000 1.451 231 H HN 0.339 nan 8.280 nan 0.000 0.535 232 N N -0.229 118.634 118.700 0.272 0.000 2.322 232 N HA -0.076 4.661 4.740 -0.004 0.000 0.194 232 N C 0.097 175.715 175.510 0.181 0.000 1.126 232 N CA -0.132 53.040 53.050 0.203 0.000 0.845 232 N CB -0.374 38.215 38.487 0.171 0.000 0.976 232 N HN 0.302 nan 8.380 nan 0.000 0.475 233 H N 0.768 119.905 119.070 0.111 0.000 3.001 233 H HA 0.032 4.586 4.556 -0.004 0.000 0.334 233 H C -0.063 175.391 175.328 0.210 0.000 1.034 233 H CA 0.784 56.910 56.048 0.129 0.000 1.420 233 H CB 0.109 29.926 29.762 0.092 0.000 1.405 233 H HN 0.313 nan 8.280 nan 0.000 0.593 234 H N 1.915 120.657 119.070 -0.547 0.000 2.776 234 H HA -0.204 4.349 4.556 -0.004 0.000 0.300 234 H C 1.300 176.566 175.328 -0.103 0.000 1.161 234 H CA 0.678 56.523 56.048 -0.338 0.000 1.147 234 H CB -1.218 28.358 29.762 -0.309 0.000 1.366 234 H HN 0.547 nan 8.280 nan 0.000 0.397 235 L N -0.293 120.934 121.223 0.007 0.000 2.043 235 L HA -0.103 4.234 4.340 -0.004 0.000 0.212 235 L C 0.881 177.767 176.870 0.026 0.000 1.075 235 L CA 1.826 56.696 54.840 0.050 0.000 0.752 235 L CB -0.028 42.063 42.059 0.053 0.000 0.891 235 L HN 0.322 nan 8.230 nan 0.000 0.432 236 I N 1.259 121.809 120.570 -0.033 0.000 2.291 236 I HA 0.229 4.397 4.170 -0.004 0.000 0.290 236 I C -0.386 175.704 176.117 -0.045 0.000 1.050 236 I CA -0.138 61.138 61.300 -0.040 0.000 1.245 236 I CB -0.420 37.540 38.000 -0.066 0.000 1.405 236 I HN 0.400 nan 8.210 nan 0.000 0.478 237 N N 3.533 122.245 118.700 0.020 0.000 2.697 237 N HA 0.306 5.043 4.740 -0.004 0.000 0.272 237 N C 0.343 175.898 175.510 0.075 0.000 1.381 237 N CA -0.753 52.333 53.050 0.061 0.000 0.797 237 N CB 0.743 39.313 38.487 0.139 0.000 1.523 237 N HN 0.171 nan 8.380 nan 0.000 0.518 238 D N -0.734 119.721 120.400 0.091 0.000 2.220 238 D HA -0.187 4.451 4.640 -0.004 0.000 0.198 238 D C 0.934 177.313 176.300 0.132 0.000 1.001 238 D CA 1.347 55.401 54.000 0.089 0.000 0.875 238 D CB -0.089 40.766 40.800 0.091 0.000 0.921 238 D HN 0.437 nan 8.370 nan 0.000 0.454 239 F N 1.514 121.467 119.950 0.006 0.000 2.098 239 F HA -0.157 4.367 4.527 -0.004 0.000 0.294 239 F C 2.654 178.450 175.800 -0.006 0.000 1.107 239 F CA 2.017 60.018 58.000 0.000 0.000 1.234 239 F CB -0.846 38.156 39.000 0.003 0.000 1.002 239 F HN -0.067 nan 8.300 nan 0.000 0.472 240 T N -2.016 112.470 114.554 -0.113 0.000 2.915 240 T HA -0.084 4.263 4.350 -0.004 0.000 0.269 240 T C 2.026 176.629 174.700 -0.161 0.000 1.071 240 T CA 1.291 63.258 62.100 -0.221 0.000 1.132 240 T CB -1.171 67.655 68.868 -0.070 0.000 0.878 240 T HN 0.117 nan 8.240 nan 0.000 0.479 241 V N 1.774 121.636 119.914 -0.087 0.000 2.427 241 V HA -0.104 4.013 4.120 -0.004 0.000 0.248 241 V C 2.658 178.704 176.094 -0.079 0.000 1.051 241 V CA 1.645 63.907 62.300 -0.063 0.000 1.048 241 V CB -0.561 31.246 31.823 -0.028 0.000 0.666 241 V HN 0.534 nan 8.190 nan 0.000 0.456 242 K N -0.194 120.144 120.400 -0.104 0.000 2.283 242 K HA -0.152 4.166 4.320 -0.004 0.000 0.202 242 K C 2.065 178.586 176.600 -0.132 0.000 1.048 242 K CA 1.039 57.266 56.287 -0.099 0.000 0.948 242 K CB -0.131 32.315 32.500 -0.090 0.000 0.742 242 K HN 0.557 nan 8.250 nan 0.000 0.458 243 Q N -0.071 119.608 119.800 -0.201 0.000 2.432 243 Q HA 0.086 4.423 4.340 -0.004 0.000 0.205 243 Q C 0.597 176.563 176.000 -0.057 0.000 0.945 243 Q CA 0.265 55.964 55.803 -0.172 0.000 0.924 243 Q CB 0.179 28.752 28.738 -0.275 0.000 1.016 243 Q HN 0.313 nan 8.270 nan 0.000 0.503 244 M N 0.286 119.850 119.600 -0.060 0.000 2.197 244 M HA 0.193 4.671 4.480 -0.004 0.000 0.305 244 M C 0.366 176.654 176.300 -0.020 0.000 1.162 244 M CA 0.024 55.304 55.300 -0.034 0.000 1.099 244 M CB 0.713 33.285 32.600 -0.046 0.000 1.430 244 M HN -0.046 nan 8.290 nan 0.000 0.481 245 R N 0.361 120.839 120.500 -0.036 0.000 2.546 245 R HA 0.249 4.587 4.340 -0.004 0.000 0.266 245 R C -0.439 175.820 176.300 -0.069 0.000 1.086 245 R CA -0.842 55.227 56.100 -0.051 0.000 1.160 245 R CB 0.476 30.729 30.300 -0.078 0.000 1.138 245 R HN 0.490 nan 8.270 nan 0.000 0.567 246 Q N 0.293 120.050 119.800 -0.071 0.000 2.314 246 Q HA 0.123 4.460 4.340 -0.004 0.000 0.258 246 Q C 0.763 176.683 176.000 -0.132 0.000 0.954 246 Q CA 0.668 56.422 55.803 -0.082 0.000 0.890 246 Q CB 1.282 29.983 28.738 -0.061 0.000 1.210 246 Q HN 0.960 nan 8.270 nan 0.000 0.410 247 G N 1.777 110.482 108.800 -0.158 0.000 2.203 247 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.263 247 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.263 247 G C 0.354 174.991 174.900 -0.437 0.000 1.012 247 G CA 0.328 45.273 45.100 -0.260 0.000 0.749 247 G HN 0.852 nan 8.290 nan 0.000 0.512 248 A N -0.698 121.940 122.820 -0.303 0.000 2.407 248 A HA 0.719 5.037 4.320 -0.004 0.000 0.248 248 A C 0.113 177.510 177.584 -0.312 0.000 1.082 248 A CA -0.091 51.767 52.037 -0.297 0.000 0.785 248 A CB 0.358 19.284 19.000 -0.123 0.000 1.020 248 A HN 0.543 nan 8.150 nan 0.000 0.489 249 F N 0.137 120.055 119.950 -0.053 0.000 2.399 249 F HA 0.598 5.123 4.527 -0.004 0.000 0.328 249 F C 0.092 175.871 175.800 -0.036 0.000 1.084 249 F CA -0.693 57.269 58.000 -0.062 0.000 1.053 249 F CB 1.536 40.459 39.000 -0.129 0.000 1.209 249 F HN 0.398 nan 8.300 nan 0.000 0.502 250 L N 2.310 123.651 121.223 0.196 0.000 2.410 250 L HA 0.792 5.129 4.340 -0.004 0.000 0.270 250 L C -1.472 175.422 176.870 0.040 0.000 0.983 250 L CA -0.564 54.321 54.840 0.075 0.000 0.822 250 L CB 1.946 44.024 42.059 0.032 0.000 1.285 250 L HN 0.320 nan 8.230 nan 0.000 0.409 251 V N 4.893 124.802 119.914 -0.007 0.000 2.488 251 V HA 0.442 4.560 4.120 -0.004 0.000 0.293 251 V C -0.647 175.380 176.094 -0.111 0.000 1.027 251 V CA -0.618 61.663 62.300 -0.031 0.000 0.862 251 V CB 1.585 33.398 31.823 -0.016 0.000 1.008 251 V HN 0.828 nan 8.190 nan 0.000 0.428 252 N N 2.657 121.290 118.700 -0.111 0.000 2.564 252 N HA 0.353 5.091 4.740 -0.004 0.000 0.248 252 N C 0.331 175.752 175.510 -0.149 0.000 0.986 252 N CA -0.031 52.921 53.050 -0.164 0.000 0.921 252 N CB 1.365 39.755 38.487 -0.161 0.000 1.136 252 N HN 0.758 nan 8.380 nan 0.000 0.509 253 T N 0.188 114.640 114.554 -0.170 0.000 3.296 253 T HA 0.443 4.791 4.350 -0.004 0.000 0.285 253 T C 0.675 175.344 174.700 -0.052 0.000 1.014 253 T CA -0.267 61.773 62.100 -0.101 0.000 0.920 253 T CB 0.705 69.508 68.868 -0.107 0.000 1.143 253 T HN 0.350 nan 8.240 nan 0.000 0.522 254 A N 1.801 124.580 122.820 -0.069 0.000 2.284 254 A HA 0.756 5.074 4.320 -0.004 0.000 0.219 254 A C 0.485 178.081 177.584 0.019 0.000 2.353 254 A CA -0.298 51.729 52.037 -0.017 0.000 1.164 254 A CB 0.671 19.642 19.000 -0.047 0.000 1.293 254 A HN 0.298 nan 8.150 nan 0.000 0.586 255 R N -0.784 119.710 120.500 -0.011 0.000 2.575 255 R HA 0.403 4.741 4.340 -0.004 0.000 0.293 255 R C 0.899 177.183 176.300 -0.026 0.000 0.983 255 R CA 0.131 56.233 56.100 0.004 0.000 0.887 255 R CB 1.333 31.640 30.300 0.011 0.000 1.184 255 R HN 0.523 nan 8.270 nan 0.000 0.445 256 G N 1.382 110.170 108.800 -0.020 0.000 2.450 256 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.220 256 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.220 256 G C 1.205 176.087 174.900 -0.030 0.000 1.130 256 G CA 1.029 46.105 45.100 -0.039 0.000 0.760 256 G HN 0.662 nan 8.290 nan 0.000 0.557 257 G N 0.564 109.386 108.800 0.035 0.000 2.559 257 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.216 257 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.216 257 G C 1.651 176.497 174.900 -0.090 0.000 1.126 257 G CA 0.356 45.502 45.100 0.078 0.000 0.778 257 G HN 0.453 nan 8.290 nan 0.000 0.543 258 L N -0.147 121.033 121.223 -0.071 0.000 2.201 258 L HA 0.073 4.411 4.340 -0.004 0.000 0.212 258 L C 0.508 177.276 176.870 -0.171 0.000 1.105 258 L CA 0.257 55.042 54.840 -0.091 0.000 0.775 258 L CB -0.182 41.844 42.059 -0.056 0.000 0.913 258 L HN -0.024 nan 8.230 nan 0.000 0.440 259 V N -0.511 119.274 119.914 -0.215 0.000 2.555 259 V HA 0.169 4.287 4.120 -0.004 0.000 0.302 259 V C -0.345 175.526 176.094 -0.371 0.000 1.038 259 V CA -0.893 61.263 62.300 -0.240 0.000 0.887 259 V CB 2.144 33.870 31.823 -0.162 0.000 0.991 259 V HN 0.006 nan 8.190 nan 0.000 0.434 260 D N 3.382 123.543 120.400 -0.398 0.000 2.453 260 D HA 0.117 4.755 4.640 -0.004 0.000 0.223 260 D C 1.180 177.384 176.300 -0.159 0.000 1.183 260 D CA -0.037 53.712 54.000 -0.418 0.000 0.933 260 D CB 0.832 41.469 40.800 -0.271 0.000 1.038 260 D HN 0.673 nan 8.370 nan 0.000 0.513 261 E N 2.279 122.411 120.200 -0.114 0.000 2.208 261 E HA -0.265 4.082 4.350 -0.004 0.000 0.202 261 E C 1.454 178.053 176.600 -0.002 0.000 1.014 261 E CA 1.326 57.706 56.400 -0.032 0.000 0.819 261 E CB 0.263 29.976 29.700 0.020 0.000 0.735 261 E HN 0.541 nan 8.360 nan 0.000 0.469 262 K N 0.369 120.775 120.400 0.009 0.000 2.031 262 K HA -0.052 4.266 4.320 -0.004 0.000 0.205 262 K C 2.308 178.919 176.600 0.019 0.000 1.049 262 K CA 1.027 57.331 56.287 0.027 0.000 0.939 262 K CB -0.150 32.379 32.500 0.048 0.000 0.717 262 K HN 0.058 nan 8.250 nan 0.000 0.438 263 A N 1.669 124.495 122.820 0.010 0.000 1.902 263 A HA -0.156 4.161 4.320 -0.004 0.000 0.217 263 A C 2.149 179.732 177.584 -0.001 0.000 1.181 263 A CA 1.208 53.251 52.037 0.010 0.000 0.623 263 A CB -0.532 18.473 19.000 0.010 0.000 0.818 263 A HN 0.229 nan 8.150 nan 0.000 0.443 264 L N -0.239 120.975 121.223 -0.015 0.000 2.027 264 L HA -0.009 4.329 4.340 -0.004 0.000 0.206 264 L C 2.662 179.535 176.870 0.004 0.000 1.074 264 L CA 2.180 57.012 54.840 -0.013 0.000 0.745 264 L CB -0.866 41.176 42.059 -0.029 0.000 0.898 264 L HN 0.331 nan 8.230 nan 0.000 0.433 265 A N -0.975 121.851 122.820 0.011 0.000 1.940 265 A HA -0.289 4.028 4.320 -0.004 0.000 0.219 265 A C 2.262 179.858 177.584 0.021 0.000 1.176 265 A CA 1.897 53.948 52.037 0.024 0.000 0.631 265 A CB -0.676 18.343 19.000 0.031 0.000 0.814 265 A HN 0.610 nan 8.150 nan 0.000 0.446 266 Q N -0.210 119.600 119.800 0.016 0.000 2.049 266 Q HA 0.071 4.409 4.340 -0.004 0.000 0.198 266 Q C 2.063 178.069 176.000 0.008 0.000 0.971 266 Q CA 2.096 57.907 55.803 0.014 0.000 0.833 266 Q CB -0.650 28.098 28.738 0.016 0.000 0.896 266 Q HN 0.508 nan 8.270 nan 0.000 0.434 267 A N 0.566 123.389 122.820 0.005 0.000 1.877 267 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 267 A C 2.163 179.745 177.584 -0.003 0.000 1.186 267 A CA 1.589 53.624 52.037 -0.003 0.000 0.620 267 A CB -0.970 18.026 19.000 -0.008 0.000 0.822 267 A HN 0.463 nan 8.150 nan 0.000 0.443 268 L N -0.726 120.501 121.223 0.006 0.000 2.043 268 L HA -0.269 4.068 4.340 -0.004 0.000 0.212 268 L C 2.643 179.515 176.870 0.003 0.000 1.075 268 L CA 2.046 56.893 54.840 0.012 0.000 0.752 268 L CB -0.549 41.529 42.059 0.031 0.000 0.891 268 L HN 0.396 nan 8.230 nan 0.000 0.432 269 K N 0.039 120.443 120.400 0.007 0.000 2.025 269 K HA -0.165 4.152 4.320 -0.004 0.000 0.207 269 K C 1.973 178.570 176.600 -0.006 0.000 1.049 269 K CA 1.434 57.722 56.287 0.003 0.000 0.933 269 K CB -0.144 32.361 32.500 0.009 0.000 0.714 269 K HN 0.373 nan 8.250 nan 0.000 0.438 270 E N -0.587 119.610 120.200 -0.005 0.000 2.204 270 E HA -0.102 4.246 4.350 -0.004 0.000 0.194 270 E C 1.102 177.691 176.600 -0.018 0.000 0.989 270 E CA 0.762 57.157 56.400 -0.009 0.000 0.824 270 E CB 0.068 29.764 29.700 -0.006 0.000 0.756 270 E HN 0.570 nan 8.360 nan 0.000 0.477 271 G N 1.148 109.934 108.800 -0.022 0.000 2.176 271 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.232 271 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.232 271 G C 0.844 175.717 174.900 -0.046 0.000 0.986 271 G CA 0.255 45.334 45.100 -0.035 0.000 0.643 271 G HN 0.183 nan 8.290 nan 0.000 0.522 272 R N -0.333 120.144 120.500 -0.037 0.000 2.285 272 R HA 0.218 4.556 4.340 -0.004 0.000 0.213 272 R C 0.663 176.925 176.300 -0.063 0.000 1.068 272 R CA 0.927 57.000 56.100 -0.045 0.000 1.004 272 R CB 0.039 30.320 30.300 -0.031 0.000 0.873 272 R HN 0.495 nan 8.270 nan 0.000 0.467 273 I N 0.042 120.576 120.570 -0.059 0.000 2.497 273 I HA 0.151 4.318 4.170 -0.004 0.000 0.284 273 I C 0.933 177.010 176.117 -0.068 0.000 1.060 273 I CA -0.550 60.708 61.300 -0.070 0.000 1.071 273 I CB 2.016 40.002 38.000 -0.023 0.000 1.216 273 I HN -0.084 nan 8.210 nan 0.000 0.442 274 R N 3.989 124.390 120.500 -0.165 0.000 2.241 274 R HA 0.084 4.422 4.340 -0.004 0.000 0.224 274 R C 0.584 176.958 176.300 0.124 0.000 1.101 274 R CA 0.936 56.959 56.100 -0.128 0.000 0.995 274 R CB 0.296 30.368 30.300 -0.381 0.000 0.870 274 R HN 0.884 nan 8.270 nan 0.000 0.463 275 G N -2.131 106.815 108.800 0.243 0.000 2.441 275 G HA2 0.559 4.517 3.960 -0.004 0.000 0.294 275 G HA3 0.559 4.517 3.960 -0.004 0.000 0.294 275 G C -1.988 173.104 174.900 0.320 0.000 1.393 275 G CA -0.231 45.114 45.100 0.408 0.000 0.796 275 G HN 0.252 nan 8.290 nan 0.000 0.494 276 A N -1.401 121.577 122.820 0.263 0.000 2.565 276 A HA 0.948 5.266 4.320 -0.004 0.000 0.298 276 A C -0.650 176.976 177.584 0.071 0.000 1.062 276 A CA 0.350 52.469 52.037 0.137 0.000 0.723 276 A CB 1.159 20.210 19.000 0.086 0.000 1.282 276 A HN 2.479 nan 8.150 nan 0.000 0.400 277 A N 1.987 124.809 122.820 0.004 0.000 2.319 277 A HA 0.789 5.106 4.320 -0.004 0.000 0.310 277 A C -1.074 176.488 177.584 -0.037 0.000 1.152 277 A CA -0.330 51.670 52.037 -0.061 0.000 0.783 277 A CB 0.564 19.532 19.000 -0.053 0.000 1.184 277 A HN 1.028 nan 8.150 nan 0.000 0.474 278 L N 2.221 123.383 121.223 -0.103 0.000 2.406 278 L HA 0.407 4.745 4.340 -0.004 0.000 0.272 278 L C 0.120 176.866 176.870 -0.206 0.000 0.980 278 L CA -0.451 54.255 54.840 -0.223 0.000 0.831 278 L CB 2.197 43.993 42.059 -0.438 0.000 1.253 278 L HN 0.881 nan 8.230 nan 0.000 0.406 279 D N 1.477 121.798 120.400 -0.131 0.000 2.388 279 D HA 0.078 4.715 4.640 -0.004 0.000 0.208 279 D C 0.004 176.278 176.300 -0.043 0.000 1.035 279 D CA 0.331 54.350 54.000 0.033 0.000 0.875 279 D CB 0.923 41.775 40.800 0.085 0.000 0.984 279 D HN 0.224 nan 8.370 nan 0.000 0.508 280 V N -0.525 119.201 119.914 -0.314 0.000 2.680 280 V HA 0.755 4.873 4.120 -0.004 0.000 0.309 280 V C -1.195 174.527 176.094 -0.619 0.000 1.052 280 V CA -0.841 61.344 62.300 -0.192 0.000 0.908 280 V CB 1.552 33.383 31.823 0.013 0.000 1.001 280 V HN 0.054 nan 8.190 nan 0.000 0.431 281 H N 0.736 119.775 119.070 -0.052 0.000 2.865 281 H HA 0.536 5.090 4.556 -0.004 0.000 0.372 281 H C 0.528 175.853 175.328 -0.005 0.000 1.173 281 H CA -0.537 55.459 56.048 -0.087 0.000 1.147 281 H CB 1.814 31.487 29.762 -0.149 0.000 1.805 281 H HN 0.691 nan 8.280 nan 0.000 0.553 282 E N 0.849 121.121 120.200 0.120 0.000 2.070 282 E HA -0.118 4.229 4.350 -0.004 0.000 0.197 282 E C 0.002 176.680 176.600 0.129 0.000 1.004 282 E CA 1.724 58.187 56.400 0.106 0.000 0.805 282 E CB 0.120 29.874 29.700 0.091 0.000 0.744 282 E HN 0.548 nan 8.360 nan 0.000 0.451 283 S N 0.866 116.662 115.700 0.160 0.000 2.532 283 S HA 0.362 4.830 4.470 -0.004 0.000 0.318 283 S C -0.642 174.047 174.600 0.148 0.000 1.083 283 S CA -0.754 57.525 58.200 0.131 0.000 1.131 283 S CB 1.280 64.544 63.200 0.106 0.000 0.973 283 S HN 0.021 nan 8.310 nan 0.000 0.468 284 E N 2.643 122.913 120.200 0.116 0.000 2.191 284 E HA 0.474 4.822 4.350 -0.004 0.000 0.274 284 E C -2.193 174.444 176.600 0.062 0.000 0.948 284 E CA -1.992 54.477 56.400 0.113 0.000 0.802 284 E CB 0.729 30.493 29.700 0.106 0.000 1.137 284 E HN 0.490 nan 8.360 nan 0.000 0.397 285 P HA 0.015 nan 4.420 nan 0.000 0.270 285 P C -1.115 176.232 177.300 0.078 0.000 1.223 285 P CA -0.161 62.987 63.100 0.081 0.000 0.785 285 P CB 0.331 32.061 31.700 0.049 0.000 0.923 286 F N 0.815 120.693 119.950 -0.119 0.000 2.403 286 F HA 0.585 5.110 4.527 -0.004 0.000 0.326 286 F C 0.064 175.776 175.800 -0.147 0.000 1.081 286 F CA -0.279 57.556 58.000 -0.275 0.000 1.041 286 F CB 1.368 39.868 39.000 -0.835 0.000 1.234 286 F HN 0.237 nan 8.300 nan 0.000 0.503 287 S N 3.922 118.804 115.700 -1.363 0.000 2.562 287 S HA 0.338 4.806 4.470 -0.004 0.000 0.274 287 S C -0.103 173.887 174.600 -1.017 0.000 1.160 287 S CA -0.600 57.097 58.200 -0.837 0.000 0.933 287 S CB 0.280 63.268 63.200 -0.353 0.000 1.100 287 S HN 0.531 nan 8.310 nan 0.000 0.468 288 F N 2.553 122.111 119.950 -0.652 0.000 2.722 288 F HA 0.054 4.579 4.527 -0.004 0.000 0.298 288 F C 2.278 177.963 175.800 -0.191 0.000 1.175 288 F CA 0.749 58.564 58.000 -0.308 0.000 1.462 288 F CB 0.014 38.972 39.000 -0.070 0.000 1.111 288 F HN 0.509 nan 8.300 nan 0.000 0.592 289 S N -1.409 114.250 115.700 -0.068 0.000 2.412 289 S HA 0.032 4.500 4.470 -0.004 0.000 0.223 289 S C 0.603 175.161 174.600 -0.068 0.000 1.048 289 S CA 0.240 58.416 58.200 -0.041 0.000 0.954 289 S CB 0.014 63.191 63.200 -0.039 0.000 0.840 289 S HN 0.202 nan 8.310 nan 0.000 0.503 290 Q N -0.111 119.613 119.800 -0.127 0.000 2.266 290 Q HA 0.678 5.015 4.340 -0.004 0.000 0.261 290 Q C 0.130 176.071 176.000 -0.098 0.000 0.985 290 Q CA 0.050 55.799 55.803 -0.090 0.000 0.873 290 Q CB 1.809 30.502 28.738 -0.075 0.000 1.306 290 Q HN 0.378 nan 8.270 nan 0.000 0.447 291 G N 1.029 109.811 108.800 -0.030 0.000 2.497 291 G HA2 -0.116 3.841 3.960 -0.004 0.000 0.686 291 G HA3 -0.116 3.841 3.960 -0.004 0.000 0.686 291 G C -2.358 172.561 174.900 0.033 0.000 1.288 291 G CA -0.924 44.184 45.100 0.014 0.000 0.899 291 G HN 0.447 nan 8.290 nan 0.000 0.608 292 P HA 0.003 nan 4.420 nan 0.000 0.216 292 P C 1.794 179.126 177.300 0.054 0.000 1.150 292 P CA 0.938 64.068 63.100 0.050 0.000 0.837 292 P CB 0.035 31.766 31.700 0.051 0.000 0.786 293 L N -0.442 120.828 121.223 0.079 0.000 2.713 293 L HA 0.051 4.389 4.340 -0.004 0.000 0.245 293 L C 2.043 178.952 176.870 0.065 0.000 1.169 293 L CA 1.001 55.890 54.840 0.082 0.000 0.962 293 L CB -1.407 40.726 42.059 0.122 0.000 1.161 293 L HN -0.068 nan 8.230 nan 0.000 0.427 294 K N 0.565 120.991 120.400 0.044 0.000 2.074 294 K HA -0.156 4.162 4.320 -0.004 0.000 0.209 294 K C -0.046 176.601 176.600 0.079 0.000 1.048 294 K CA 1.572 57.882 56.287 0.038 0.000 0.926 294 K CB 0.217 32.730 32.500 0.022 0.000 0.713 294 K HN 0.336 nan 8.250 nan 0.000 0.444 295 D N -0.115 120.329 120.400 0.073 0.000 2.772 295 D HA 0.183 4.821 4.640 -0.004 0.000 0.326 295 D C -1.488 174.856 176.300 0.073 0.000 1.207 295 D CA -0.091 53.956 54.000 0.079 0.000 0.777 295 D CB 1.225 42.056 40.800 0.052 0.000 1.169 295 D HN 0.213 nan 8.370 nan 0.000 0.506 296 A N 1.631 124.509 122.820 0.096 0.000 2.276 296 A HA 0.665 4.982 4.320 -0.004 0.000 0.316 296 A C -2.409 175.231 177.584 0.093 0.000 1.229 296 A CA -1.180 50.906 52.037 0.081 0.000 0.851 296 A CB 0.890 19.938 19.000 0.079 0.000 1.165 296 A HN -0.027 nan 8.150 nan 0.000 0.513 297 P HA 0.150 nan 4.420 nan 0.000 0.272 297 P C -0.587 176.721 177.300 0.014 0.000 1.240 297 P CA -0.282 62.821 63.100 0.004 0.000 0.791 297 P CB 0.286 31.967 31.700 -0.033 0.000 0.978 298 N N -0.198 118.437 118.700 -0.109 0.000 2.637 298 N HA -0.206 4.532 4.740 -0.004 0.000 0.287 298 N C -0.979 174.730 175.510 0.332 0.000 1.130 298 N CA 0.692 53.668 53.050 -0.124 0.000 0.764 298 N CB -0.991 37.416 38.487 -0.135 0.000 0.935 298 N HN 0.260 nan 8.380 nan 0.000 0.558 299 L N 2.038 123.573 121.223 0.521 0.000 2.439 299 L HA 0.600 4.937 4.340 -0.004 0.000 0.270 299 L C -0.759 176.406 176.870 0.491 0.000 0.972 299 L CA -0.510 54.593 54.840 0.439 0.000 0.836 299 L CB 1.606 43.848 42.059 0.305 0.000 1.255 299 L HN 0.243 nan 8.230 nan 0.000 0.404 300 I N 4.299 125.013 120.570 0.241 0.000 2.404 300 I HA 0.548 4.716 4.170 -0.004 0.000 0.293 300 I C -0.884 175.253 176.117 0.033 0.000 0.992 300 I CA -0.487 60.846 61.300 0.055 0.000 1.149 300 I CB 1.673 39.494 38.000 -0.299 0.000 1.315 300 I HN 0.543 nan 8.210 nan 0.000 0.446 301 C N 3.297 122.709 119.300 0.187 0.000 2.698 301 C HA 0.719 5.177 4.460 -0.004 0.000 0.309 301 C C 0.174 175.294 174.990 0.216 0.000 1.186 301 C CA -0.563 58.566 59.018 0.185 0.000 1.474 301 C CB 1.878 29.749 27.740 0.219 0.000 2.020 301 C HN 0.829 nan 8.230 nan 0.000 0.474 302 T N -0.792 113.890 114.554 0.214 0.000 2.887 302 T HA 0.525 4.873 4.350 -0.004 0.000 0.288 302 T C -2.935 171.948 174.700 0.305 0.000 1.021 302 T CA -1.892 60.343 62.100 0.225 0.000 1.000 302 T CB 1.618 70.622 68.868 0.227 0.000 1.034 302 T HN 0.304 nan 8.240 nan 0.000 0.467 303 P HA 0.152 nan 4.420 nan 0.000 0.246 303 P C -0.072 177.434 177.300 0.344 0.000 1.675 303 P CA 0.159 63.424 63.100 0.275 0.000 0.908 303 P CB -1.196 30.609 31.700 0.176 0.000 1.890 304 H N 0.695 119.915 119.070 0.250 0.000 2.527 304 H HA -0.221 4.332 4.556 -0.004 0.000 0.321 304 H C 0.304 175.812 175.328 0.301 0.000 1.092 304 H CA 0.527 56.732 56.048 0.261 0.000 1.118 304 H CB -1.229 28.715 29.762 0.303 0.000 1.536 304 H HN 0.333 nan 8.280 nan 0.000 0.407 305 A N 0.402 123.225 122.820 0.004 0.000 2.571 305 A HA 0.666 4.983 4.320 -0.004 0.000 0.274 305 A C 2.130 179.450 177.584 -0.440 0.000 1.196 305 A CA 0.441 52.275 52.037 -0.339 0.000 0.957 305 A CB -0.176 18.687 19.000 -0.227 0.000 1.150 305 A HN 0.739 nan 8.150 nan 0.000 0.539 306 A N 0.496 123.182 122.820 -0.224 0.000 2.024 306 A HA -0.147 4.171 4.320 -0.004 0.000 0.220 306 A C 1.922 179.404 177.584 -0.170 0.000 1.164 306 A CA 1.554 53.484 52.037 -0.178 0.000 0.643 306 A CB -0.899 18.017 19.000 -0.140 0.000 0.806 306 A HN 1.059 nan 8.150 nan 0.000 0.451 307 W N -1.989 119.240 121.300 -0.117 0.000 2.584 307 W HA 0.071 4.729 4.660 -0.003 0.000 0.264 307 W C 0.544 177.055 176.519 -0.014 0.000 1.264 307 W CA 0.051 57.347 57.345 -0.082 0.000 1.306 307 W CB -1.089 28.301 29.460 -0.117 0.000 1.110 307 W HN 0.287 nan 8.180 nan 0.000 0.606 308 Y N 3.177 122.693 120.300 -1.308 0.000 2.702 308 Y HA 0.255 4.803 4.550 -0.004 0.000 0.336 308 Y C 0.056 175.696 175.900 -0.434 0.000 1.235 308 Y CA 0.677 58.088 58.100 -1.149 0.000 1.492 308 Y CB 0.640 38.394 38.460 -1.176 0.000 1.308 308 Y HN -0.034 nan 8.280 nan 0.000 0.589 309 S N 4.312 119.200 115.700 -1.352 0.000 2.639 309 S HA 0.071 4.539 4.470 -0.004 0.000 0.319 309 S C 0.303 174.444 174.600 -0.766 0.000 0.991 309 S CA -0.259 57.368 58.200 -0.955 0.000 0.858 309 S CB 0.514 63.475 63.200 -0.399 0.000 1.068 309 S HN 0.918 nan 8.310 nan 0.000 0.458 310 E N 2.344 122.175 120.200 -0.615 0.000 2.171 310 E HA -0.257 4.090 4.350 -0.004 0.000 0.197 310 E C 1.235 177.772 176.600 -0.106 0.000 0.997 310 E CA 1.974 58.241 56.400 -0.221 0.000 0.810 310 E CB 0.049 29.692 29.700 -0.095 0.000 0.738 310 E HN 0.677 nan 8.360 nan 0.000 0.467 311 Q N -0.147 119.577 119.800 -0.125 0.000 2.062 311 Q HA 0.011 4.349 4.340 -0.004 0.000 0.196 311 Q C 2.004 177.989 176.000 -0.025 0.000 0.967 311 Q CA 1.572 57.340 55.803 -0.057 0.000 0.832 311 Q CB -0.182 28.520 28.738 -0.060 0.000 0.899 311 Q HN 0.340 nan 8.270 nan 0.000 0.442 312 A N -0.091 122.704 122.820 -0.043 0.000 1.969 312 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 312 A C 2.187 179.846 177.584 0.124 0.000 1.169 312 A CA 1.562 53.619 52.037 0.033 0.000 0.635 312 A CB -0.791 18.229 19.000 0.033 0.000 0.810 312 A HN 0.314 nan 8.150 nan 0.000 0.445 313 S N -0.094 115.693 115.700 0.146 0.000 2.343 313 S HA -0.132 4.335 4.470 -0.004 0.000 0.219 313 S C 1.918 176.639 174.600 0.201 0.000 1.033 313 S CA 1.556 59.933 58.200 0.295 0.000 1.014 313 S CB -0.488 62.926 63.200 0.356 0.000 0.915 313 S HN 0.490 nan 8.310 nan 0.000 0.435 314 I N 1.290 121.939 120.570 0.132 0.000 2.286 314 I HA -0.149 4.019 4.170 -0.004 0.000 0.248 314 I C 2.699 178.865 176.117 0.080 0.000 1.115 314 I CA 1.562 62.923 61.300 0.102 0.000 1.392 314 I CB -0.484 37.557 38.000 0.069 0.000 1.065 314 I HN 0.507 nan 8.210 nan 0.000 0.418 315 E N 1.669 121.910 120.200 0.067 0.000 2.058 315 E HA -0.283 4.065 4.350 -0.004 0.000 0.194 315 E C 2.394 179.027 176.600 0.054 0.000 0.997 315 E CA 2.041 58.471 56.400 0.050 0.000 0.801 315 E CB -0.103 29.619 29.700 0.038 0.000 0.746 315 E HN 0.548 nan 8.360 nan 0.000 0.450 316 M N -0.709 118.936 119.600 0.076 0.000 2.229 316 M HA -0.045 4.432 4.480 -0.004 0.000 0.264 316 M C 2.109 178.444 176.300 0.057 0.000 1.063 316 M CA 1.325 56.664 55.300 0.065 0.000 1.114 316 M CB -0.263 32.386 32.600 0.082 0.000 1.387 316 M HN -0.112 nan 8.290 nan 0.000 0.420 317 R N 0.983 121.535 120.500 0.087 0.000 2.092 317 R HA -0.029 4.308 4.340 -0.004 0.000 0.231 317 R C 2.038 178.365 176.300 0.044 0.000 1.119 317 R CA 1.750 57.895 56.100 0.076 0.000 0.970 317 R CB -0.298 30.077 30.300 0.125 0.000 0.864 317 R HN 0.602 nan 8.270 nan 0.000 0.440 318 E N 0.174 120.401 120.200 0.044 0.000 2.208 318 E HA -0.196 4.151 4.350 -0.004 0.000 0.193 318 E C 1.742 178.351 176.600 0.015 0.000 0.988 318 E CA 0.858 57.276 56.400 0.029 0.000 0.828 318 E CB 0.127 29.845 29.700 0.030 0.000 0.763 318 E HN 0.207 nan 8.360 nan 0.000 0.478 319 E N 1.391 121.599 120.200 0.014 0.000 2.028 319 E HA -0.115 4.233 4.350 -0.004 0.000 0.190 319 E C 1.923 178.517 176.600 -0.011 0.000 0.984 319 E CA 1.484 57.884 56.400 0.001 0.000 0.800 319 E CB -0.321 29.380 29.700 0.002 0.000 0.758 319 E HN 0.159 nan 8.360 nan 0.000 0.448 320 A N 1.043 123.854 122.820 -0.015 0.000 1.940 320 A HA -0.119 4.199 4.320 -0.004 0.000 0.219 320 A C 2.461 180.027 177.584 -0.030 0.000 1.176 320 A CA 2.391 54.407 52.037 -0.035 0.000 0.631 320 A CB -1.141 17.826 19.000 -0.055 0.000 0.814 320 A HN 0.413 nan 8.150 nan 0.000 0.446 321 A N -0.157 122.654 122.820 -0.015 0.000 1.902 321 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 321 A C 2.255 179.834 177.584 -0.009 0.000 1.181 321 A CA 1.553 53.586 52.037 -0.008 0.000 0.623 321 A CB -0.460 18.544 19.000 0.007 0.000 0.818 321 A HN 0.591 nan 8.150 nan 0.000 0.443 322 R N -0.936 119.559 120.500 -0.009 0.000 2.075 322 R HA -0.124 4.214 4.340 -0.004 0.000 0.232 322 R C 2.210 178.500 176.300 -0.017 0.000 1.126 322 R CA 1.401 57.495 56.100 -0.010 0.000 0.963 322 R CB -0.317 29.978 30.300 -0.009 0.000 0.858 322 R HN 0.578 nan 8.270 nan 0.000 0.435 323 E N 1.205 121.390 120.200 -0.024 0.000 2.085 323 E HA -0.161 4.187 4.350 -0.004 0.000 0.194 323 E C 1.816 178.398 176.600 -0.031 0.000 0.994 323 E CA 1.109 57.490 56.400 -0.032 0.000 0.801 323 E CB -0.089 29.585 29.700 -0.044 0.000 0.743 323 E HN 0.119 nan 8.360 nan 0.000 0.453 324 I N 0.412 120.964 120.570 -0.029 0.000 2.361 324 I HA -0.223 3.944 4.170 -0.004 0.000 0.251 324 I C 2.469 178.575 176.117 -0.018 0.000 1.133 324 I CA 1.347 62.632 61.300 -0.026 0.000 1.413 324 I CB -0.741 37.245 38.000 -0.023 0.000 1.073 324 I HN 0.187 nan 8.210 nan 0.000 0.424 325 R N 0.887 121.378 120.500 -0.015 0.000 2.100 325 R HA -0.017 4.320 4.340 -0.004 0.000 0.220 325 R C 2.343 178.635 176.300 -0.012 0.000 1.091 325 R CA 0.557 56.651 56.100 -0.010 0.000 0.986 325 R CB -0.003 30.293 30.300 -0.007 0.000 0.888 325 R HN 0.194 nan 8.270 nan 0.000 0.444 326 R N -0.022 120.469 120.500 -0.015 0.000 2.193 326 R HA -0.071 4.267 4.340 -0.004 0.000 0.229 326 R C 1.947 178.236 176.300 -0.017 0.000 1.110 326 R CA 1.149 57.240 56.100 -0.016 0.000 0.988 326 R CB -0.126 30.162 30.300 -0.020 0.000 0.871 326 R HN 0.254 nan 8.270 nan 0.000 0.458 327 A N 1.335 124.144 122.820 -0.019 0.000 1.859 327 A HA 0.011 4.329 4.320 -0.004 0.000 0.212 327 A C 2.059 179.635 177.584 -0.014 0.000 1.238 327 A CA 0.415 52.441 52.037 -0.019 0.000 0.613 327 A CB -0.342 18.644 19.000 -0.023 0.000 0.904 327 A HN 0.096 nan 8.150 nan 0.000 0.457 328 I N 0.299 120.862 120.570 -0.012 0.000 2.399 328 I HA -0.236 3.932 4.170 -0.004 0.000 0.254 328 I C 2.100 178.213 176.117 -0.007 0.000 1.146 328 I CA 1.695 62.990 61.300 -0.008 0.000 1.412 328 I CB -0.336 37.661 38.000 -0.006 0.000 1.076 328 I HN 0.309 nan 8.210 nan 0.000 0.432 329 T N -0.582 113.967 114.554 -0.008 0.000 3.046 329 T HA 0.176 4.523 4.350 -0.004 0.000 0.242 329 T C 1.206 175.901 174.700 -0.008 0.000 1.018 329 T CA 0.669 62.765 62.100 -0.007 0.000 1.131 329 T CB -0.026 68.838 68.868 -0.006 0.000 0.904 329 T HN 0.459 nan 8.240 nan 0.000 0.459 330 G N 1.327 110.121 108.800 -0.010 0.000 2.928 330 G HA2 0.488 4.446 3.960 -0.004 0.000 0.163 330 G HA3 0.488 4.446 3.960 -0.004 0.000 0.163 330 G C -0.395 174.498 174.900 -0.011 0.000 1.573 330 G CA -0.381 44.712 45.100 -0.011 0.000 1.084 330 G HN 0.106 nan 8.290 nan 0.000 0.569 331 R N -0.474 120.019 120.500 -0.012 0.000 2.574 331 R HA 0.328 4.666 4.340 -0.004 0.000 0.288 331 R C -0.929 175.361 176.300 -0.015 0.000 1.004 331 R CA -0.748 55.345 56.100 -0.012 0.000 0.895 331 R CB 1.766 32.059 30.300 -0.011 0.000 1.191 331 R HN 0.271 nan 8.270 nan 0.000 0.444 332 I N 4.877 125.437 120.570 -0.015 0.000 2.496 332 I HA 0.173 4.341 4.170 -0.004 0.000 0.285 332 I C -1.271 174.836 176.117 -0.017 0.000 1.080 332 I CA -1.896 59.393 61.300 -0.019 0.000 1.404 332 I CB 0.677 38.666 38.000 -0.018 0.000 1.403 332 I HN 0.374 nan 8.210 nan 0.000 0.539 333 P HA 0.116 nan 4.420 nan 0.000 0.281 333 P C 0.459 177.744 177.300 -0.025 0.000 1.291 333 P CA 0.014 63.099 63.100 -0.025 0.000 0.906 333 P CB 0.168 31.852 31.700 -0.027 0.000 1.388 334 D N -0.574 119.813 120.400 -0.020 0.000 2.411 334 D HA -0.087 4.551 4.640 -0.004 0.000 0.226 334 D C 0.824 177.112 176.300 -0.019 0.000 0.988 334 D CA 0.895 54.884 54.000 -0.019 0.000 0.938 334 D CB -0.806 39.985 40.800 -0.015 0.000 0.883 334 D HN 0.006 nan 8.370 nan 0.000 0.525 335 S N -0.814 114.873 115.700 -0.021 0.000 2.650 335 S HA 0.251 4.718 4.470 -0.004 0.000 0.240 335 S C 0.198 174.783 174.600 -0.025 0.000 1.007 335 S CA -0.555 57.633 58.200 -0.020 0.000 0.984 335 S CB 0.336 63.525 63.200 -0.017 0.000 0.910 335 S HN 0.215 nan 8.310 nan 0.000 0.509 336 L N 1.859 123.064 121.223 -0.030 0.000 2.287 336 L HA 0.481 4.819 4.340 -0.004 0.000 0.287 336 L C 0.931 177.777 176.870 -0.041 0.000 1.022 336 L CA -0.736 54.081 54.840 -0.039 0.000 0.814 336 L CB 1.173 43.204 42.059 -0.047 0.000 1.217 336 L HN -0.144 nan 8.230 nan 0.000 0.420 337 K N 1.205 121.581 120.400 -0.040 0.000 2.228 337 K HA 0.092 4.410 4.320 -0.004 0.000 0.202 337 K C 0.116 176.685 176.600 -0.051 0.000 1.051 337 K CA 0.812 57.076 56.287 -0.039 0.000 0.960 337 K CB 0.123 32.604 32.500 -0.031 0.000 0.743 337 K HN 0.520 nan 8.250 nan 0.000 0.458 338 N N 0.576 119.237 118.700 -0.065 0.000 2.791 338 N HA 0.043 4.780 4.740 -0.004 0.000 0.265 338 N C -1.120 174.314 175.510 -0.127 0.000 1.580 338 N CA -0.224 52.772 53.050 -0.090 0.000 0.809 338 N CB 0.825 39.262 38.487 -0.083 0.000 1.178 338 N HN -0.003 nan 8.380 nan 0.000 0.499 339 C N 0.931 120.157 119.300 -0.123 0.000 2.364 339 C HA 0.529 4.987 4.460 -0.004 0.000 0.356 339 C C 1.820 176.689 174.990 -0.202 0.000 1.201 339 C CA -0.411 58.519 59.018 -0.147 0.000 2.227 339 C CB 0.422 28.103 27.740 -0.098 0.000 2.387 339 C HN 0.497 nan 8.230 nan 0.000 0.546 340 V N 1.546 121.302 119.914 -0.262 0.000 3.477 340 V HA 0.342 4.459 4.120 -0.004 0.000 0.297 340 V C 0.463 176.455 176.094 -0.170 0.000 1.433 340 V CA 0.807 62.908 62.300 -0.333 0.000 1.052 340 V CB -0.619 30.749 31.823 -0.759 0.000 0.895 340 V HN 0.916 nan 8.190 nan 0.000 0.438 341 N N -1.006 117.630 118.700 -0.106 0.000 2.377 341 N HA 0.225 4.962 4.740 -0.004 0.000 0.259 341 N C 0.686 176.201 175.510 0.009 0.000 1.332 341 N CA -0.414 52.618 53.050 -0.029 0.000 0.877 341 N CB 0.084 38.560 38.487 -0.019 0.000 1.299 341 N HN 0.269 nan 8.380 nan 0.000 0.501 342 K N 0.083 120.471 120.400 -0.019 0.000 2.442 342 K HA -0.037 4.281 4.320 -0.004 0.000 0.198 342 K C -0.043 176.563 176.600 0.010 0.000 1.044 342 K CA 0.985 57.265 56.287 -0.011 0.000 0.948 342 K CB 0.107 32.591 32.500 -0.027 0.000 0.762 342 K HN 0.334 nan 8.250 nan 0.000 0.472 343 D N -1.400 119.020 120.400 0.034 0.000 2.440 343 D HA 0.007 4.645 4.640 -0.004 0.000 0.216 343 D C 0.437 176.791 176.300 0.090 0.000 1.150 343 D CA 0.294 54.322 54.000 0.045 0.000 0.832 343 D CB 0.533 41.358 40.800 0.041 0.000 0.992 343 D HN 0.182 nan 8.370 nan 0.000 0.502 344 H N 0.006 119.065 119.070 -0.018 0.000 2.755 344 H HA 0.348 4.901 4.556 -0.005 0.000 0.273 344 H C -0.161 175.159 175.328 -0.013 0.000 1.055 344 H CA 0.035 56.075 56.048 -0.013 0.000 1.191 344 H CB 0.965 30.721 29.762 -0.010 0.000 1.536 344 H HN -0.056 nan 8.280 nan 0.000 0.529 345 L N -0.738 120.497 121.223 0.021 0.000 3.075 345 L HA 0.553 4.890 4.340 -0.004 0.000 0.274 345 L C -1.237 175.630 176.870 -0.006 0.000 1.006 345 L CA 0.455 55.290 54.840 -0.008 0.000 0.972 345 L CB 1.096 43.163 42.059 0.014 0.000 1.515 345 L HN 0.348 nan 8.230 nan 0.000 0.402 346 T N 0.000 114.547 114.554 -0.012 0.000 3.816 346 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 346 T CA 0.000 nan 62.100 nan 0.000 1.349 346 T CB 0.000 nan 68.868 nan 0.000 0.612 346 T HN 0.000 nan 8.240 nan 0.000 0.658