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 2iw4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKILIFGHQ NPDTDTICSA IAYADLKNKL GFNAEPVRLG QVNGETQYAL DATA SEQUENCE DYFKQESPRL VETAANEVNG VILVDHNERQ QSIKDIEEVQ VLEVIDHQRI DATA SEQUENCE ANFETAEPLY YRAEPVGCTA TILNKMYKEN NVKIEKEIAG LMLSAIISDS DATA SEQUENCE LLFKSPTCTD QDVAAAKELA EIAGVDAEEY GLNMLKAGAD LSKKTVEELI DATA SEQUENCE SLDAKEFTLG SKKVEIAQVN TVDIEDVKKR QAELEAVISK VVAEKNLDLF DATA SEQUENCE LLVITDILEN DSLALAIGNE AAKVEKAFNV TLENNTALLK GVVSRKKQVV DATA SEQUENCE PVLTDAMAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 3.814 124.040 120.200 0.043 0.000 2.480 2 E HA 0.033 4.383 4.350 -0.000 0.000 0.258 2 E C -0.742 175.878 176.600 0.033 0.000 0.984 2 E CA 0.177 56.597 56.400 0.033 0.000 0.930 2 E CB 0.713 30.430 29.700 0.029 0.000 0.936 2 E HN 0.576 nan 8.360 nan 0.000 0.466 3 K N 5.516 125.931 120.400 0.025 0.000 2.368 3 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 3 K C 0.014 176.626 176.600 0.020 0.000 1.035 3 K CA -0.244 56.057 56.287 0.023 0.000 0.973 3 K CB 0.389 32.903 32.500 0.023 0.000 0.957 3 K HN 0.504 nan 8.250 nan 0.000 0.474 4 I N 1.429 122.005 120.570 0.010 0.000 2.957 4 I HA 0.462 4.632 4.170 -0.000 0.000 0.310 4 I C -1.150 174.986 176.117 0.033 0.000 1.063 4 I CA -1.300 60.006 61.300 0.010 0.000 1.033 4 I CB 1.618 39.596 38.000 -0.037 0.000 1.230 4 I HN 0.392 nan 8.210 nan 0.000 0.447 5 L N 4.074 125.347 121.223 0.084 0.000 2.334 5 L HA 0.598 4.938 4.340 -0.000 0.000 0.276 5 L C -0.623 176.327 176.870 0.133 0.000 1.014 5 L CA -0.706 54.231 54.840 0.162 0.000 0.815 5 L CB 2.056 44.285 42.059 0.284 0.000 1.268 5 L HN 0.497 nan 8.230 nan 0.000 0.428 6 I N 3.471 124.115 120.570 0.123 0.000 2.436 6 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 6 I C -0.950 175.245 176.117 0.132 0.000 1.010 6 I CA -0.509 60.788 61.300 -0.005 0.000 1.098 6 I CB 1.499 39.487 38.000 -0.020 0.000 1.266 6 I HN 0.445 nan 8.210 nan 0.000 0.434 7 F N 3.095 123.099 119.950 0.090 0.000 2.668 7 F HA 0.878 5.405 4.527 -0.000 0.000 0.309 7 F C 0.025 175.914 175.800 0.147 0.000 1.117 7 F CA -0.805 57.246 58.000 0.084 0.000 0.951 7 F CB 0.833 39.869 39.000 0.061 0.000 1.323 7 F HN 0.427 nan 8.300 nan 0.000 0.451 8 G N -0.486 108.451 108.800 0.229 0.000 2.782 8 G HA2 0.505 4.465 3.960 -0.000 0.000 0.201 8 G HA3 0.505 4.465 3.960 -0.000 0.000 0.201 8 G C -1.130 173.619 174.900 -0.251 0.000 1.374 8 G CA -0.607 44.545 45.100 0.087 0.000 1.039 8 G HN 1.049 nan 8.290 nan 0.000 0.576 9 H N -1.019 117.844 119.070 -0.345 0.000 2.603 9 H HA 0.477 5.033 4.556 -0.000 0.000 0.370 9 H C 0.374 175.582 175.328 -0.199 0.000 1.225 9 H CA -0.531 55.214 56.048 -0.505 0.000 1.410 9 H CB 0.135 29.714 29.762 -0.305 0.000 1.495 9 H HN 0.418 nan 8.280 nan 0.000 0.602 10 Q N 0.624 120.431 119.800 0.011 0.000 2.479 10 Q HA -0.026 4.314 4.340 -0.000 0.000 0.267 10 Q C -0.110 175.979 176.000 0.148 0.000 1.071 10 Q CA 0.110 55.935 55.803 0.037 0.000 0.935 10 Q CB 0.178 28.920 28.738 0.007 0.000 1.295 10 Q HN 0.691 nan 8.270 nan 0.000 0.476 11 N N 0.280 119.032 118.700 0.087 0.000 2.641 11 N HA -0.117 4.623 4.740 -0.000 0.000 0.267 11 N C -2.593 173.015 175.510 0.164 0.000 1.087 11 N CA 0.345 53.459 53.050 0.107 0.000 0.731 11 N CB -1.171 37.371 38.487 0.092 0.000 0.886 11 N HN 0.389 nan 8.380 nan 0.000 0.547 12 P HA 0.078 nan 4.420 nan 0.000 0.271 12 P C 0.001 177.316 177.300 0.025 0.000 1.216 12 P CA 0.237 63.301 63.100 -0.060 0.000 0.771 12 P CB 0.689 32.351 31.700 -0.063 0.000 0.864 13 D N 0.773 121.186 120.400 0.021 0.000 2.549 13 D HA 0.185 4.824 4.640 -0.000 0.000 0.270 13 D C 1.125 177.451 176.300 0.042 0.000 1.181 13 D CA -0.585 53.464 54.000 0.081 0.000 1.070 13 D CB -0.729 40.170 40.800 0.165 0.000 1.154 13 D HN 0.137 nan 8.370 nan 0.000 0.602 14 T N -0.869 113.725 114.554 0.067 0.000 2.720 14 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 14 T C 1.168 175.905 174.700 0.063 0.000 1.037 14 T CA 1.816 63.958 62.100 0.070 0.000 1.144 14 T CB -0.369 68.548 68.868 0.081 0.000 0.864 14 T HN 0.521 nan 8.240 nan 0.000 0.444 15 D N 0.535 120.977 120.400 0.069 0.000 2.097 15 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 15 D C 2.301 178.622 176.300 0.036 0.000 0.989 15 D CA 1.186 55.225 54.000 0.064 0.000 0.827 15 D CB -0.475 40.391 40.800 0.109 0.000 0.966 15 D HN 0.212 nan 8.370 nan 0.000 0.456 16 T N 0.202 114.747 114.554 -0.016 0.000 2.788 16 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 16 T C 1.808 176.489 174.700 -0.031 0.000 1.044 16 T CA 0.578 62.620 62.100 -0.098 0.000 1.139 16 T CB 0.003 68.612 68.868 -0.431 0.000 0.867 16 T HN 0.144 nan 8.240 nan 0.000 0.454 17 I N 0.359 120.926 120.570 -0.006 0.000 2.277 17 I HA -0.062 4.108 4.170 -0.000 0.000 0.243 17 I C 2.599 178.750 176.117 0.055 0.000 1.094 17 I CA 0.945 62.264 61.300 0.032 0.000 1.393 17 I CB -1.168 36.857 38.000 0.042 0.000 1.078 17 I HN 0.333 nan 8.210 nan 0.000 0.417 18 C N 0.247 119.582 119.300 0.058 0.000 2.475 18 C HA -0.022 4.438 4.460 -0.000 0.000 0.279 18 C C 3.114 178.144 174.990 0.066 0.000 1.322 18 C CA 0.592 59.650 59.018 0.065 0.000 1.734 18 C CB -0.725 27.053 27.740 0.064 0.000 2.005 18 C HN 0.464 nan 8.230 nan 0.000 0.495 19 S N 1.179 116.912 115.700 0.056 0.000 2.402 19 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 19 S C 2.150 176.809 174.600 0.097 0.000 1.021 19 S CA 1.228 59.464 58.200 0.060 0.000 0.974 19 S CB -0.346 62.868 63.200 0.024 0.000 0.800 19 S HN 0.707 nan 8.310 nan 0.000 0.484 20 A N 1.621 124.495 122.820 0.090 0.000 1.873 20 A HA -0.030 4.289 4.320 -0.000 0.000 0.215 20 A C 2.039 179.690 177.584 0.112 0.000 1.186 20 A CA 1.126 53.227 52.037 0.108 0.000 0.616 20 A CB -0.694 18.369 19.000 0.104 0.000 0.823 20 A HN 0.469 nan 8.150 nan 0.000 0.442 21 I N -0.191 120.438 120.570 0.099 0.000 2.163 21 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 21 I C 2.996 179.188 176.117 0.125 0.000 1.085 21 I CA 1.246 62.604 61.300 0.096 0.000 1.347 21 I CB -0.367 37.684 38.000 0.084 0.000 1.044 21 I HN 0.368 nan 8.210 nan 0.000 0.408 22 A N -0.112 122.800 122.820 0.153 0.000 1.902 22 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 22 A C 2.333 180.080 177.584 0.272 0.000 1.181 22 A CA 1.479 53.660 52.037 0.240 0.000 0.623 22 A CB -0.976 18.173 19.000 0.247 0.000 0.818 22 A HN 0.469 nan 8.150 nan 0.000 0.443 23 Y N 0.600 120.920 120.300 0.032 0.000 2.242 23 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 23 Y C 2.741 178.610 175.900 -0.053 0.000 1.137 23 Y CA 0.534 58.602 58.100 -0.053 0.000 1.181 23 Y CB -0.896 37.526 38.460 -0.064 0.000 0.989 23 Y HN 0.324 nan 8.280 nan 0.000 0.527 24 A N -0.243 122.593 122.820 0.027 0.000 1.933 24 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 24 A C 2.033 179.608 177.584 -0.016 0.000 1.175 24 A CA 1.985 53.989 52.037 -0.055 0.000 0.628 24 A CB -1.002 17.999 19.000 0.001 0.000 0.814 24 A HN 0.535 nan 8.150 nan 0.000 0.444 25 D N -0.643 119.793 120.400 0.059 0.000 2.097 25 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 25 D C 1.772 178.101 176.300 0.048 0.000 0.989 25 D CA 1.407 55.460 54.000 0.089 0.000 0.827 25 D CB -0.199 40.705 40.800 0.173 0.000 0.966 25 D HN 0.238 nan 8.370 nan 0.000 0.456 26 L N 0.488 121.689 121.223 -0.036 0.000 2.046 26 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 26 L C 1.884 178.694 176.870 -0.100 0.000 1.077 26 L CA 1.720 56.422 54.840 -0.229 0.000 0.747 26 L CB -0.562 41.173 42.059 -0.539 0.000 0.896 26 L HN -0.091 nan 8.230 nan 0.000 0.432 27 K N -0.008 120.311 120.400 -0.136 0.000 2.026 27 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 27 K C 1.967 178.625 176.600 0.096 0.000 1.048 27 K CA 1.399 57.650 56.287 -0.061 0.000 0.929 27 K CB -0.803 31.549 32.500 -0.247 0.000 0.713 27 K HN 0.430 nan 8.250 nan 0.000 0.439 28 N N 0.978 119.691 118.700 0.021 0.000 2.188 28 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 28 N C 1.508 177.018 175.510 -0.001 0.000 1.018 28 N CA 0.785 53.844 53.050 0.015 0.000 0.858 28 N CB -0.014 38.479 38.487 0.009 0.000 0.989 28 N HN 0.088 nan 8.380 nan 0.000 0.426 29 K N 0.897 121.306 120.400 0.015 0.000 2.280 29 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 29 K C 1.608 178.202 176.600 -0.010 0.000 1.047 29 K CA 0.375 56.671 56.287 0.015 0.000 0.942 29 K CB -0.168 32.365 32.500 0.055 0.000 0.739 29 K HN 0.288 nan 8.250 nan 0.000 0.457 30 L N -0.324 120.902 121.223 0.004 0.000 2.592 30 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 30 L C 0.941 177.635 176.870 -0.294 0.000 1.127 30 L CA 0.349 55.178 54.840 -0.017 0.000 0.884 30 L CB -0.026 42.153 42.059 0.201 0.000 1.065 30 L HN 0.333 nan 8.230 nan 0.000 0.457 31 G N -0.782 107.845 108.800 -0.289 0.000 2.141 31 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.231 31 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.231 31 G C 0.143 174.671 174.900 -0.620 0.000 0.984 31 G CA -0.303 44.537 45.100 -0.433 0.000 0.660 31 G HN 0.183 nan 8.290 nan 0.000 0.525 32 F N -0.037 119.871 119.950 -0.071 0.000 2.266 32 F HA 0.706 5.233 4.527 -0.000 0.000 0.306 32 F C 1.002 176.760 175.800 -0.070 0.000 1.016 32 F CA -0.534 57.418 58.000 -0.080 0.000 1.127 32 F CB 0.540 39.471 39.000 -0.115 0.000 1.735 32 F HN 0.023 nan 8.300 nan 0.000 0.540 33 N N 0.246 119.032 118.700 0.142 0.000 2.675 33 N HA 0.477 5.217 4.740 -0.000 0.000 0.254 33 N C -1.816 173.709 175.510 0.025 0.000 1.224 33 N CA -0.080 53.000 53.050 0.050 0.000 0.777 33 N CB 0.831 39.341 38.487 0.039 0.000 1.256 33 N HN 0.695 nan 8.380 nan 0.000 0.531 34 A N 1.562 124.385 122.820 0.004 0.000 2.365 34 A HA 0.698 5.018 4.320 -0.000 0.000 0.318 34 A C -0.713 176.870 177.584 -0.000 0.000 1.091 34 A CA -0.667 51.356 52.037 -0.024 0.000 0.763 34 A CB 1.274 20.219 19.000 -0.093 0.000 1.248 34 A HN 0.519 nan 8.150 nan 0.000 0.442 35 E N 2.760 122.970 120.200 0.017 0.000 2.224 35 E HA 0.509 4.859 4.350 -0.000 0.000 0.265 35 E C -2.815 173.820 176.600 0.058 0.000 0.878 35 E CA -2.262 54.160 56.400 0.036 0.000 0.759 35 E CB 2.358 32.083 29.700 0.041 0.000 1.164 35 E HN 0.440 nan 8.360 nan 0.000 0.414 36 P HA 0.105 nan 4.420 nan 0.000 0.280 36 P C -0.609 176.751 177.300 0.100 0.000 1.244 36 P CA -0.282 62.871 63.100 0.088 0.000 0.784 36 P CB 1.252 32.999 31.700 0.078 0.000 0.913 37 V N 1.115 121.116 119.914 0.145 0.000 3.167 37 V HA 0.849 4.968 4.120 -0.000 0.000 0.310 37 V C -0.483 175.674 176.094 0.105 0.000 1.207 37 V CA -1.271 61.092 62.300 0.104 0.000 1.059 37 V CB 2.234 34.102 31.823 0.075 0.000 1.079 37 V HN 0.727 nan 8.190 nan 0.000 0.446 38 R N 0.550 121.072 120.500 0.036 0.000 2.837 38 R HA 0.712 5.051 4.340 -0.000 0.000 0.271 38 R C -0.791 175.482 176.300 -0.045 0.000 0.993 38 R CA -0.926 55.184 56.100 0.018 0.000 0.931 38 R CB 2.115 32.425 30.300 0.017 0.000 1.206 38 R HN 0.654 nan 8.270 nan 0.000 0.474 39 L N 0.171 121.363 121.223 -0.052 0.000 2.693 39 L HA 0.423 4.763 4.340 -0.000 0.000 0.235 39 L C 0.580 177.423 176.870 -0.046 0.000 1.127 39 L CA 0.312 55.101 54.840 -0.085 0.000 0.914 39 L CB 0.837 42.839 42.059 -0.094 0.000 1.193 39 L HN 0.978 nan 8.230 nan 0.000 0.502 40 G N -0.852 107.934 108.800 -0.023 0.000 2.554 40 G HA2 0.199 4.159 3.960 -0.000 0.000 0.306 40 G HA3 0.199 4.159 3.960 -0.000 0.000 0.306 40 G C -1.743 173.160 174.900 0.004 0.000 1.320 40 G CA -0.493 44.604 45.100 -0.006 0.000 0.800 40 G HN -0.116 nan 8.290 nan 0.000 0.481 41 Q N -0.382 119.426 119.800 0.013 0.000 2.392 41 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 41 Q C -0.164 175.852 176.000 0.026 0.000 1.003 41 Q CA -0.245 55.569 55.803 0.019 0.000 0.888 41 Q CB 0.978 29.728 28.738 0.021 0.000 1.260 41 Q HN 0.295 nan 8.270 nan 0.000 0.435 42 V N 4.894 124.826 119.914 0.030 0.000 2.488 42 V HA 0.041 4.161 4.120 -0.000 0.000 0.277 42 V C 0.216 176.336 176.094 0.044 0.000 1.046 42 V CA -0.486 61.838 62.300 0.039 0.000 0.986 42 V CB 0.522 32.371 31.823 0.044 0.000 0.989 42 V HN 0.912 nan 8.190 nan 0.000 0.475 43 N N 4.229 122.958 118.700 0.049 0.000 2.381 43 N HA 0.243 4.983 4.740 -0.000 0.000 0.254 43 N C 1.356 176.900 175.510 0.057 0.000 1.264 43 N CA 0.149 53.228 53.050 0.049 0.000 0.942 43 N CB 0.706 39.222 38.487 0.048 0.000 1.190 43 N HN 0.488 nan 8.380 nan 0.000 0.495 44 G N -0.715 108.116 108.800 0.051 0.000 2.450 44 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 44 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 44 G C 1.086 176.036 174.900 0.083 0.000 1.130 44 G CA 0.766 45.904 45.100 0.063 0.000 0.760 44 G HN 0.819 nan 8.290 nan 0.000 0.557 45 E N -0.128 120.106 120.200 0.056 0.000 2.072 45 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 45 E C 2.479 179.148 176.600 0.114 0.000 0.982 45 E CA 1.379 57.807 56.400 0.047 0.000 0.803 45 E CB -0.044 29.660 29.700 0.007 0.000 0.755 45 E HN 0.376 nan 8.360 nan 0.000 0.453 46 T N 0.652 115.269 114.554 0.106 0.000 2.821 46 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 46 T C 1.771 176.562 174.700 0.151 0.000 1.046 46 T CA 1.297 63.472 62.100 0.126 0.000 1.139 46 T CB -0.184 68.740 68.868 0.092 0.000 0.871 46 T HN 0.099 nan 8.240 nan 0.000 0.454 47 Q N 0.304 120.183 119.800 0.132 0.000 2.084 47 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 47 Q C 1.846 177.936 176.000 0.150 0.000 0.978 47 Q CA 1.459 57.334 55.803 0.119 0.000 0.844 47 Q CB -0.649 28.144 28.738 0.093 0.000 0.898 47 Q HN 0.695 nan 8.270 nan 0.000 0.426 48 Y N -0.125 120.216 120.300 0.067 0.000 2.114 48 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 48 Y C 2.000 177.998 175.900 0.163 0.000 1.165 48 Y CA 2.099 60.246 58.100 0.079 0.000 1.148 48 Y CB -0.490 37.977 38.460 0.012 0.000 0.972 48 Y HN 0.210 nan 8.280 nan 0.000 0.504 49 A N 0.102 123.150 122.820 0.380 0.000 1.877 49 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 49 A C 2.276 180.079 177.584 0.364 0.000 1.186 49 A CA 1.791 54.104 52.037 0.460 0.000 0.620 49 A CB -1.106 18.152 19.000 0.430 0.000 0.822 49 A HN 0.551 nan 8.150 nan 0.000 0.443 50 L N -0.531 120.833 121.223 0.234 0.000 2.017 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 50 L C 2.139 179.075 176.870 0.110 0.000 1.073 50 L CA 1.551 56.495 54.840 0.174 0.000 0.745 50 L CB -0.722 41.408 42.059 0.120 0.000 0.894 50 L HN 0.306 nan 8.230 nan 0.000 0.432 51 D N -0.929 119.497 120.400 0.044 0.000 2.117 51 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 51 D C 1.934 178.162 176.300 -0.120 0.000 0.982 51 D CA 1.206 55.179 54.000 -0.045 0.000 0.828 51 D CB -0.241 40.506 40.800 -0.089 0.000 0.967 51 D HN 0.262 nan 8.370 nan 0.000 0.464 52 Y N -0.180 119.930 120.300 -0.316 0.000 2.181 52 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 52 Y C 1.494 177.035 175.900 -0.598 0.000 1.146 52 Y CA 1.426 59.208 58.100 -0.529 0.000 1.164 52 Y CB -0.197 37.874 38.460 -0.648 0.000 0.982 52 Y HN -0.105 nan 8.280 nan 0.000 0.515 53 F N 0.294 120.321 119.950 0.128 0.000 2.660 53 F HA 0.200 4.727 4.527 -0.000 0.000 0.302 53 F C 0.591 176.393 175.800 0.004 0.000 1.103 53 F CA -0.127 57.909 58.000 0.060 0.000 1.340 53 F CB -0.092 38.955 39.000 0.078 0.000 1.048 53 F HN -0.228 nan 8.300 nan 0.000 0.551 54 K N 0.992 121.425 120.400 0.056 0.000 3.077 54 K HA -0.203 4.117 4.320 -0.000 0.000 0.264 54 K C -0.536 176.103 176.600 0.065 0.000 1.008 54 K CA 0.190 56.494 56.287 0.028 0.000 0.740 54 K CB -1.256 31.241 32.500 -0.005 0.000 1.273 54 K HN 0.268 nan 8.250 nan 0.000 0.477 55 Q N 0.733 120.590 119.800 0.095 0.000 2.301 55 Q HA 0.317 4.657 4.340 -0.000 0.000 0.267 55 Q C 0.119 176.160 176.000 0.068 0.000 1.035 55 Q CA -0.446 55.410 55.803 0.088 0.000 0.856 55 Q CB 1.445 30.252 28.738 0.116 0.000 1.337 55 Q HN 0.197 nan 8.270 nan 0.000 0.450 56 E N 0.546 120.779 120.200 0.055 0.000 2.318 56 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 56 E C -0.475 176.156 176.600 0.051 0.000 1.069 56 E CA -0.330 56.097 56.400 0.046 0.000 0.893 56 E CB 0.955 30.677 29.700 0.036 0.000 1.076 56 E HN 0.407 nan 8.360 nan 0.000 0.414 57 S N 2.798 118.525 115.700 0.045 0.000 2.549 57 S HA 0.142 4.612 4.470 -0.000 0.000 0.283 57 S C -2.127 172.498 174.600 0.042 0.000 1.320 57 S CA -1.140 57.087 58.200 0.046 0.000 1.058 57 S CB 0.134 63.358 63.200 0.039 0.000 0.882 57 S HN 0.314 nan 8.310 nan 0.000 0.498 58 P HA 0.105 nan 4.420 nan 0.000 0.268 58 P C 0.013 177.332 177.300 0.033 0.000 1.208 58 P CA -0.309 62.817 63.100 0.045 0.000 0.777 58 P CB 0.433 32.167 31.700 0.056 0.000 0.875 59 R N 1.815 122.332 120.500 0.029 0.000 2.585 59 R HA 0.099 4.439 4.340 -0.000 0.000 0.275 59 R C -0.220 176.083 176.300 0.006 0.000 1.018 59 R CA -0.342 55.768 56.100 0.017 0.000 1.072 59 R CB -0.168 30.141 30.300 0.015 0.000 0.953 59 R HN 0.339 nan 8.270 nan 0.000 0.419 60 L N 6.399 127.620 121.223 -0.003 0.000 2.319 60 L HA 0.308 4.648 4.340 -0.000 0.000 0.280 60 L C -0.854 175.995 176.870 -0.035 0.000 1.099 60 L CA -0.100 54.729 54.840 -0.019 0.000 0.828 60 L CB 1.340 43.391 42.059 -0.013 0.000 1.150 60 L HN 0.450 nan 8.230 nan 0.000 0.442 61 V N 1.638 121.511 119.914 -0.067 0.000 2.914 61 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 61 V C 0.328 176.357 176.094 -0.108 0.000 1.084 61 V CA -0.504 61.743 62.300 -0.088 0.000 0.963 61 V CB 1.696 33.448 31.823 -0.119 0.000 1.025 61 V HN 0.849 nan 8.190 nan 0.000 0.432 62 E N 1.241 121.388 120.200 -0.088 0.000 2.251 62 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 62 E C 0.503 177.044 176.600 -0.098 0.000 0.964 62 E CA 1.037 57.387 56.400 -0.083 0.000 0.868 62 E CB 0.728 30.399 29.700 -0.049 0.000 0.828 62 E HN 0.980 nan 8.360 nan 0.000 0.481 63 T N -3.229 111.269 114.554 -0.094 0.000 2.896 63 T HA 0.672 5.022 4.350 -0.000 0.000 0.297 63 T C 0.246 174.896 174.700 -0.083 0.000 1.108 63 T CA -0.507 61.546 62.100 -0.079 0.000 1.004 63 T CB 1.984 70.830 68.868 -0.037 0.000 1.159 63 T HN -0.075 nan 8.240 nan 0.000 0.499 64 A N 0.257 123.047 122.820 -0.050 0.000 2.192 64 A HA 0.726 5.046 4.320 -0.000 0.000 0.208 64 A C 2.182 179.781 177.584 0.026 0.000 1.220 64 A CA 0.668 52.703 52.037 -0.004 0.000 0.900 64 A CB -0.688 18.350 19.000 0.064 0.000 0.937 64 A HN 1.193 nan 8.150 nan 0.000 0.487 65 A N 1.808 124.641 122.820 0.022 0.000 2.014 65 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 65 A C 1.742 179.337 177.584 0.018 0.000 1.163 65 A CA 1.433 53.486 52.037 0.027 0.000 0.652 65 A CB -0.636 18.379 19.000 0.024 0.000 0.808 65 A HN 0.685 nan 8.150 nan 0.000 0.449 66 N N 0.174 118.880 118.700 0.010 0.000 2.453 66 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 66 N C 1.120 176.636 175.510 0.010 0.000 1.041 66 N CA 1.475 54.529 53.050 0.007 0.000 0.900 66 N CB -0.275 38.212 38.487 0.001 0.000 0.961 66 N HN 0.694 nan 8.380 nan 0.000 0.443 67 E N 0.053 120.262 120.200 0.014 0.000 2.228 67 E HA 0.105 4.455 4.350 -0.000 0.000 0.197 67 E C 0.591 177.206 176.600 0.026 0.000 0.909 67 E CA 0.396 56.807 56.400 0.018 0.000 0.911 67 E CB 0.868 30.579 29.700 0.019 0.000 0.887 67 E HN 0.278 nan 8.360 nan 0.000 0.481 68 V N -1.678 118.258 119.914 0.036 0.000 3.182 68 V HA 0.412 4.532 4.120 -0.000 0.000 0.308 68 V C -0.115 176.003 176.094 0.041 0.000 1.240 68 V CA -0.977 61.347 62.300 0.040 0.000 1.063 68 V CB 1.877 33.732 31.823 0.054 0.000 1.076 68 V HN -0.110 nan 8.190 nan 0.000 0.446 69 N N 0.382 119.104 118.700 0.037 0.000 2.415 69 N HA 0.290 5.030 4.740 -0.000 0.000 0.174 69 N C 0.509 176.044 175.510 0.042 0.000 1.048 69 N CA 1.224 54.294 53.050 0.035 0.000 0.895 69 N CB 0.970 39.472 38.487 0.024 0.000 1.036 69 N HN 1.064 nan 8.380 nan 0.000 0.449 70 G N 0.496 109.321 108.800 0.042 0.000 2.542 70 G HA2 0.567 4.527 3.960 -0.000 0.000 0.311 70 G HA3 0.567 4.527 3.960 -0.000 0.000 0.311 70 G C -0.733 174.195 174.900 0.046 0.000 1.298 70 G CA -0.403 44.718 45.100 0.035 0.000 0.973 70 G HN -0.020 nan 8.290 nan 0.000 0.487 71 V N -0.580 119.358 119.914 0.041 0.000 3.102 71 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 71 V C -0.698 175.340 176.094 -0.093 0.000 1.135 71 V CA -1.311 60.998 62.300 0.015 0.000 1.022 71 V CB 1.905 33.805 31.823 0.128 0.000 1.056 71 V HN 0.667 nan 8.190 nan 0.000 0.436 72 I N 2.578 123.027 120.570 -0.202 0.000 2.465 72 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 72 I C -0.690 175.198 176.117 -0.381 0.000 1.014 72 I CA -0.626 60.551 61.300 -0.206 0.000 1.093 72 I CB 1.971 39.903 38.000 -0.114 0.000 1.267 72 I HN 0.478 nan 8.210 nan 0.000 0.431 73 L N 6.739 127.758 121.223 -0.340 0.000 2.289 73 L HA 0.580 4.920 4.340 -0.000 0.000 0.285 73 L C -0.248 176.477 176.870 -0.242 0.000 1.049 73 L CA -0.945 53.645 54.840 -0.416 0.000 0.804 73 L CB 1.462 43.170 42.059 -0.584 0.000 1.195 73 L HN 0.368 nan 8.230 nan 0.000 0.428 74 V N -1.180 118.686 119.914 -0.079 0.000 2.628 74 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 74 V C 0.095 176.267 176.094 0.129 0.000 1.045 74 V CA -0.490 61.805 62.300 -0.008 0.000 0.905 74 V CB 1.497 33.337 31.823 0.028 0.000 0.997 74 V HN 0.903 nan 8.190 nan 0.000 0.436 75 D N 1.112 121.579 120.400 0.110 0.000 3.079 75 D HA -0.196 4.444 4.640 -0.000 0.000 0.214 75 D C -0.013 176.515 176.300 0.380 0.000 1.145 75 D CA 2.122 56.277 54.000 0.258 0.000 0.958 75 D CB -1.263 39.673 40.800 0.228 0.000 1.117 75 D HN 1.547 nan 8.370 nan 0.000 0.416 76 H N -2.683 116.431 119.070 0.072 0.000 2.950 76 H HA 0.449 5.005 4.556 -0.000 0.000 0.307 76 H C 0.296 175.606 175.328 -0.030 0.000 1.403 76 H CA -0.126 55.962 56.048 0.066 0.000 1.145 76 H CB 0.105 29.955 29.762 0.147 0.000 1.844 76 H HN 0.091 nan 8.280 nan 0.000 0.515 77 N N -0.740 117.897 118.700 -0.105 0.000 2.249 77 N HA 0.036 4.776 4.740 -0.000 0.000 0.239 77 N C -0.882 174.694 175.510 0.110 0.000 1.185 77 N CA -0.334 52.577 53.050 -0.233 0.000 0.825 77 N CB 0.756 39.054 38.487 -0.316 0.000 1.372 77 N HN 0.501 nan 8.380 nan 0.000 0.472 78 E N 1.309 121.615 120.200 0.177 0.000 2.415 78 E HA 0.079 4.429 4.350 -0.000 0.000 0.263 78 E C 0.209 176.943 176.600 0.224 0.000 0.995 78 E CA -0.209 56.309 56.400 0.197 0.000 0.915 78 E CB 1.337 31.096 29.700 0.098 0.000 0.951 78 E HN 0.267 nan 8.360 nan 0.000 0.449 79 R N 1.883 122.508 120.500 0.207 0.000 2.113 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 79 R C 2.222 178.602 176.300 0.134 0.000 1.142 79 R CA 1.976 58.179 56.100 0.173 0.000 0.953 79 R CB -0.143 30.223 30.300 0.109 0.000 0.860 79 R HN 0.596 nan 8.270 nan 0.000 0.438 80 Q N 0.591 120.437 119.800 0.077 0.000 2.472 80 Q HA -0.136 4.204 4.340 -0.000 0.000 0.208 80 Q C 0.872 176.872 176.000 0.000 0.000 0.958 80 Q CA 1.309 57.128 55.803 0.028 0.000 0.932 80 Q CB 0.197 28.932 28.738 -0.005 0.000 1.007 80 Q HN 0.515 nan 8.270 nan 0.000 0.508 81 Q N 0.059 119.877 119.800 0.029 0.000 2.356 81 Q HA 0.216 4.556 4.340 -0.000 0.000 0.205 81 Q C 0.530 176.556 176.000 0.043 0.000 0.901 81 Q CA -0.044 55.755 55.803 -0.007 0.000 0.938 81 Q CB 0.901 29.612 28.738 -0.044 0.000 1.081 81 Q HN 0.202 nan 8.270 nan 0.000 0.517 82 S N -0.029 115.780 115.700 0.182 0.000 2.647 82 S HA 0.388 4.858 4.470 -0.000 0.000 0.284 82 S C 0.008 174.714 174.600 0.177 0.000 1.134 82 S CA -0.770 57.615 58.200 0.309 0.000 1.027 82 S CB 0.477 64.006 63.200 0.549 0.000 1.180 82 S HN 0.267 nan 8.310 nan 0.000 0.521 83 I N 1.730 122.427 120.570 0.211 0.000 2.813 83 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 83 I C 1.646 177.782 176.117 0.031 0.000 1.196 83 I CA 0.131 61.420 61.300 -0.018 0.000 1.421 83 I CB 0.729 38.570 38.000 -0.265 0.000 1.365 83 I HN 0.862 nan 8.210 nan 0.000 0.591 84 K N 4.010 124.404 120.400 -0.011 0.000 2.147 84 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 84 K C 0.634 177.247 176.600 0.022 0.000 1.049 84 K CA 1.680 57.973 56.287 0.009 0.000 0.936 84 K CB -0.177 32.319 32.500 -0.006 0.000 0.722 84 K HN 0.741 nan 8.250 nan 0.000 0.446 85 D N 0.638 121.048 120.400 0.017 0.000 2.491 85 D HA -0.021 4.619 4.640 -0.000 0.000 0.228 85 D C 1.263 177.597 176.300 0.058 0.000 1.183 85 D CA -0.428 53.589 54.000 0.028 0.000 0.827 85 D CB 0.141 40.950 40.800 0.014 0.000 0.989 85 D HN 0.209 nan 8.370 nan 0.000 0.494 86 I N 1.151 121.776 120.570 0.092 0.000 2.300 86 I HA -0.266 3.904 4.170 -0.000 0.000 0.252 86 I C 1.579 177.751 176.117 0.091 0.000 1.119 86 I CA 1.548 62.932 61.300 0.140 0.000 1.384 86 I CB -0.088 38.029 38.000 0.196 0.000 1.062 86 I HN -0.028 nan 8.210 nan 0.000 0.426 87 E N -0.308 119.926 120.200 0.056 0.000 2.478 87 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 87 E C 1.339 177.954 176.600 0.025 0.000 1.046 87 E CA 0.492 56.909 56.400 0.028 0.000 0.870 87 E CB 0.053 29.763 29.700 0.016 0.000 0.818 87 E HN 0.492 nan 8.360 nan 0.000 0.527 88 E N -0.378 119.844 120.200 0.036 0.000 2.476 88 E HA 0.031 4.381 4.350 -0.000 0.000 0.196 88 E C -0.418 176.205 176.600 0.038 0.000 1.029 88 E CA -0.153 56.264 56.400 0.030 0.000 0.896 88 E CB 1.005 30.721 29.700 0.026 0.000 1.012 88 E HN 0.062 nan 8.360 nan 0.000 0.475 89 V N -2.354 117.593 119.914 0.054 0.000 3.102 89 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 89 V C -0.586 175.540 176.094 0.053 0.000 1.135 89 V CA -1.301 61.036 62.300 0.062 0.000 1.022 89 V CB 1.868 33.751 31.823 0.100 0.000 1.056 89 V HN -0.094 nan 8.190 nan 0.000 0.436 90 Q N 1.082 120.910 119.800 0.046 0.000 2.274 90 Q HA 0.545 4.885 4.340 -0.000 0.000 0.256 90 Q C -1.089 174.942 176.000 0.051 0.000 0.927 90 Q CA -0.577 55.247 55.803 0.035 0.000 0.939 90 Q CB 1.758 30.510 28.738 0.025 0.000 1.201 90 Q HN 0.782 nan 8.270 nan 0.000 0.426 91 V N 7.326 127.276 119.914 0.060 0.000 2.397 91 V HA -0.020 4.100 4.120 -0.000 0.000 0.262 91 V C 1.176 177.324 176.094 0.090 0.000 1.047 91 V CA 0.306 62.661 62.300 0.093 0.000 1.003 91 V CB 0.312 32.255 31.823 0.200 0.000 1.037 91 V HN 0.926 nan 8.190 nan 0.000 0.480 92 L N 3.656 124.907 121.223 0.046 0.000 2.131 92 L HA 0.160 4.500 4.340 -0.000 0.000 0.206 92 L C 0.826 177.739 176.870 0.072 0.000 1.087 92 L CA 1.164 56.026 54.840 0.037 0.000 0.767 92 L CB 0.044 42.090 42.059 -0.021 0.000 0.917 92 L HN 0.666 nan 8.230 nan 0.000 0.441 93 E N -1.418 118.814 120.200 0.053 0.000 2.413 93 E HA 0.565 4.915 4.350 -0.000 0.000 0.277 93 E C -1.486 175.082 176.600 -0.054 0.000 0.958 93 E CA -0.674 55.776 56.400 0.084 0.000 0.779 93 E CB 3.004 32.797 29.700 0.156 0.000 1.278 93 E HN -0.298 nan 8.360 nan 0.000 0.456 94 V N 2.204 121.988 119.914 -0.216 0.000 2.623 94 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 94 V C -1.026 174.775 176.094 -0.488 0.000 1.054 94 V CA -0.808 61.183 62.300 -0.515 0.000 0.882 94 V CB 1.680 32.818 31.823 -1.142 0.000 1.002 94 V HN 0.531 nan 8.190 nan 0.000 0.424 95 I N 3.832 124.202 120.570 -0.333 0.000 2.382 95 I HA 0.700 4.870 4.170 -0.000 0.000 0.286 95 I C -0.507 175.479 176.117 -0.219 0.000 1.002 95 I CA -0.052 61.081 61.300 -0.278 0.000 1.135 95 I CB 1.331 39.157 38.000 -0.291 0.000 1.288 95 I HN 0.705 nan 8.210 nan 0.000 0.448 96 D N 3.714 124.014 120.400 -0.167 0.000 2.665 96 D HA 0.416 5.056 4.640 -0.000 0.000 0.287 96 D C -0.375 176.009 176.300 0.140 0.000 1.266 96 D CA -0.300 53.692 54.000 -0.013 0.000 0.830 96 D CB 1.268 42.000 40.800 -0.113 0.000 1.356 96 D HN 0.703 nan 8.370 nan 0.000 0.437 97 H N -1.399 117.669 119.070 -0.002 0.000 3.109 97 H HA 0.393 4.949 4.556 -0.000 0.000 0.248 97 H C -0.434 174.920 175.328 0.044 0.000 1.177 97 H CA -0.680 55.380 56.048 0.021 0.000 0.977 97 H CB 0.321 30.094 29.762 0.019 0.000 2.165 97 H HN 0.016 nan 8.280 nan 0.000 0.693 98 Q N 1.698 121.470 119.800 -0.046 0.000 2.185 98 Q HA 0.258 4.598 4.340 -0.000 0.000 0.225 98 Q C 0.363 176.374 176.000 0.018 0.000 0.983 98 Q CA -0.901 54.871 55.803 -0.052 0.000 0.950 98 Q CB 1.242 29.988 28.738 0.014 0.000 1.176 98 Q HN 0.535 nan 8.270 nan 0.000 0.510 99 R N -0.435 120.081 120.500 0.026 0.000 2.827 99 R HA 0.338 4.678 4.340 -0.000 0.000 0.269 99 R C -0.253 176.081 176.300 0.058 0.000 1.048 99 R CA 0.105 56.225 56.100 0.033 0.000 1.173 99 R CB -0.080 30.234 30.300 0.022 0.000 1.070 99 R HN 0.514 nan 8.270 nan 0.000 0.498 100 I N 0.665 121.255 120.570 0.035 0.000 2.377 100 I HA 0.639 4.809 4.170 -0.000 0.000 0.293 100 I C -0.232 175.922 176.117 0.063 0.000 0.987 100 I CA -0.734 60.587 61.300 0.035 0.000 1.185 100 I CB 1.627 39.593 38.000 -0.057 0.000 1.341 100 I HN 0.894 nan 8.210 nan 0.000 0.455 101 A N 4.347 127.233 122.820 0.110 0.000 2.610 101 A HA 0.514 4.834 4.320 -0.000 0.000 0.291 101 A C -0.286 177.394 177.584 0.159 0.000 1.086 101 A CA -0.656 51.451 52.037 0.116 0.000 0.677 101 A CB 1.246 20.316 19.000 0.116 0.000 1.278 101 A HN 0.745 nan 8.150 nan 0.000 0.414 102 N N -1.236 117.543 118.700 0.132 0.000 2.735 102 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 102 N C -0.826 174.801 175.510 0.196 0.000 1.083 102 N CA 1.911 55.038 53.050 0.128 0.000 0.703 102 N CB -1.184 37.370 38.487 0.112 0.000 1.005 102 N HN 0.862 nan 8.380 nan 0.000 0.550 103 F N 0.725 120.696 119.950 0.035 0.000 2.562 103 F HA 0.446 4.973 4.527 -0.000 0.000 0.319 103 F C -0.485 175.330 175.800 0.025 0.000 1.154 103 F CA -0.630 57.398 58.000 0.045 0.000 0.931 103 F CB 1.544 40.589 39.000 0.074 0.000 1.198 103 F HN 0.034 nan 8.300 nan 0.000 0.444 104 E N 3.909 123.706 120.200 -0.671 0.000 2.331 104 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 104 E C -1.692 174.573 176.600 -0.559 0.000 0.895 104 E CA -0.738 55.394 56.400 -0.446 0.000 0.753 104 E CB 2.256 31.836 29.700 -0.200 0.000 1.216 104 E HN 0.638 nan 8.360 nan 0.000 0.434 105 T N -0.096 114.257 114.554 -0.335 0.000 2.907 105 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 105 T C 0.642 175.281 174.700 -0.101 0.000 1.043 105 T CA -0.185 61.788 62.100 -0.212 0.000 1.003 105 T CB 1.692 70.496 68.868 -0.107 0.000 1.084 105 T HN 0.434 nan 8.240 nan 0.000 0.483 106 A N 0.880 123.660 122.820 -0.067 0.000 2.067 106 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 106 A C 0.747 178.320 177.584 -0.019 0.000 1.156 106 A CA 0.606 52.620 52.037 -0.039 0.000 0.683 106 A CB -0.417 18.565 19.000 -0.029 0.000 0.808 106 A HN 0.856 nan 8.150 nan 0.000 0.455 107 E N -0.781 119.414 120.200 -0.009 0.000 2.336 107 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 107 E C -2.783 173.834 176.600 0.029 0.000 0.906 107 E CA -2.381 54.025 56.400 0.011 0.000 0.781 107 E CB 1.615 31.325 29.700 0.015 0.000 1.261 107 E HN 0.000 nan 8.360 nan 0.000 0.436 108 P HA 0.057 nan 4.420 nan 0.000 0.267 108 P C -0.961 176.389 177.300 0.083 0.000 1.201 108 P CA 0.290 63.423 63.100 0.055 0.000 0.775 108 P CB 0.306 32.033 31.700 0.045 0.000 0.854 109 L N -0.819 120.476 121.223 0.120 0.000 2.630 109 L HA 0.566 4.906 4.340 -0.000 0.000 0.258 109 L C -1.447 175.542 176.870 0.198 0.000 1.072 109 L CA -1.269 53.668 54.840 0.161 0.000 0.885 109 L CB 1.573 43.752 42.059 0.200 0.000 1.502 109 L HN 0.126 nan 8.230 nan 0.000 0.406 110 Y N 1.332 121.672 120.300 0.067 0.000 2.535 110 Y HA 0.443 4.993 4.550 -0.000 0.000 0.349 110 Y C -1.395 174.538 175.900 0.055 0.000 0.992 110 Y CA -0.232 57.897 58.100 0.048 0.000 1.248 110 Y CB 0.435 38.898 38.460 0.005 0.000 1.124 110 Y HN 0.507 nan 8.280 nan 0.000 0.520 111 Y N 6.905 127.084 120.300 -0.201 0.000 2.334 111 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 111 Y C -0.631 175.068 175.900 -0.336 0.000 0.960 111 Y CA -1.035 56.950 58.100 -0.191 0.000 1.164 111 Y CB 0.615 39.006 38.460 -0.114 0.000 1.155 111 Y HN 0.612 nan 8.280 nan 0.000 0.478 112 R N 4.729 125.031 120.500 -0.331 0.000 2.352 112 R HA 0.778 5.118 4.340 -0.000 0.000 0.304 112 R C -1.657 174.560 176.300 -0.139 0.000 1.104 112 R CA -0.405 55.554 56.100 -0.235 0.000 0.991 112 R CB 0.273 30.407 30.300 -0.278 0.000 1.140 112 R HN 0.715 nan 8.270 nan 0.000 0.540 113 A N 3.784 126.620 122.820 0.028 0.000 2.342 113 A HA 0.559 4.879 4.320 -0.000 0.000 0.323 113 A C -0.990 176.619 177.584 0.043 0.000 1.125 113 A CA -0.707 51.364 52.037 0.057 0.000 0.785 113 A CB 1.203 20.322 19.000 0.199 0.000 1.221 113 A HN 0.750 nan 8.150 nan 0.000 0.463 114 E N 2.630 122.857 120.200 0.043 0.000 2.293 114 E HA 0.378 4.728 4.350 -0.000 0.000 0.270 114 E C -2.644 174.001 176.600 0.075 0.000 0.879 114 E CA -2.067 54.356 56.400 0.037 0.000 0.756 114 E CB 2.415 32.121 29.700 0.009 0.000 1.208 114 E HN 0.414 nan 8.360 nan 0.000 0.428 115 P HA 0.014 nan 4.420 nan 0.000 0.226 115 P C -0.076 177.277 177.300 0.088 0.000 1.783 115 P CA 0.083 63.227 63.100 0.074 0.000 0.980 115 P CB -0.341 31.384 31.700 0.041 0.000 1.967 116 V N -2.049 117.938 119.914 0.122 0.000 3.193 116 V HA 0.774 4.894 4.120 -0.000 0.000 0.320 116 V C 1.660 177.873 176.094 0.197 0.000 1.112 116 V CA -0.171 62.190 62.300 0.102 0.000 1.026 116 V CB 0.608 32.450 31.823 0.032 0.000 1.128 116 V HN 0.106 nan 8.190 nan 0.000 0.452 117 G N -1.368 107.513 108.800 0.135 0.000 2.534 117 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 117 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 117 G C 0.354 175.348 174.900 0.156 0.000 1.128 117 G CA 1.110 46.315 45.100 0.175 0.000 0.784 117 G HN 1.068 nan 8.290 nan 0.000 0.542 118 C N -1.446 117.769 119.300 -0.142 0.000 2.985 118 C HA 0.539 4.999 4.460 -0.000 0.000 0.332 118 C C 1.814 176.415 174.990 -0.647 0.000 1.164 118 C CA 0.047 58.837 59.018 -0.380 0.000 1.347 118 C CB 0.935 28.620 27.740 -0.091 0.000 1.764 118 C HN 0.205 nan 8.230 nan 0.000 0.489 119 T N 2.442 116.561 114.554 -0.725 0.000 2.788 119 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 119 T C 1.836 176.415 174.700 -0.202 0.000 1.044 119 T CA 1.883 63.747 62.100 -0.394 0.000 1.139 119 T CB -0.198 68.571 68.868 -0.165 0.000 0.867 119 T HN 0.974 nan 8.240 nan 0.000 0.454 120 A N 1.183 123.923 122.820 -0.133 0.000 2.125 120 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 120 A C 2.446 179.998 177.584 -0.054 0.000 1.156 120 A CA 1.580 53.580 52.037 -0.061 0.000 0.671 120 A CB -1.017 17.968 19.000 -0.025 0.000 0.794 120 A HN 0.458 nan 8.150 nan 0.000 0.459 121 T N 0.297 114.803 114.554 -0.079 0.000 2.867 121 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 121 T C 1.697 176.367 174.700 -0.049 0.000 1.057 121 T CA 1.489 63.559 62.100 -0.049 0.000 1.136 121 T CB -0.353 68.487 68.868 -0.046 0.000 0.874 121 T HN 0.511 nan 8.240 nan 0.000 0.466 122 I N 0.640 121.160 120.570 -0.084 0.000 2.233 122 I HA -0.061 4.109 4.170 -0.000 0.000 0.243 122 I C 2.191 178.263 176.117 -0.074 0.000 1.093 122 I CA 1.020 62.272 61.300 -0.080 0.000 1.380 122 I CB -0.423 37.509 38.000 -0.113 0.000 1.067 122 I HN 0.157 nan 8.210 nan 0.000 0.413 123 L N 0.711 121.881 121.223 -0.089 0.000 2.127 123 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 123 L C 2.340 179.286 176.870 0.126 0.000 1.089 123 L CA 1.430 56.239 54.840 -0.051 0.000 0.757 123 L CB -0.818 41.230 42.059 -0.019 0.000 0.899 123 L HN 0.363 nan 8.230 nan 0.000 0.434 124 N N 0.573 119.329 118.700 0.093 0.000 2.069 124 N HA -0.210 4.529 4.740 -0.000 0.000 0.191 124 N C 1.750 177.323 175.510 0.105 0.000 1.031 124 N CA 1.515 54.625 53.050 0.099 0.000 0.852 124 N CB 0.033 38.529 38.487 0.015 0.000 1.018 124 N HN 0.182 nan 8.380 nan 0.000 0.423 125 K N -0.222 120.209 120.400 0.051 0.000 2.063 125 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 125 K C 2.136 178.769 176.600 0.054 0.000 1.048 125 K CA 1.602 57.914 56.287 0.041 0.000 0.928 125 K CB -0.246 32.262 32.500 0.014 0.000 0.713 125 K HN 0.355 nan 8.250 nan 0.000 0.442 126 M N -0.490 119.130 119.600 0.034 0.000 2.175 126 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 126 M C 1.916 178.224 176.300 0.014 0.000 1.063 126 M CA 1.581 56.879 55.300 -0.004 0.000 1.119 126 M CB -0.421 32.117 32.600 -0.103 0.000 1.377 126 M HN 0.099 nan 8.290 nan 0.000 0.415 127 Y N 0.949 121.253 120.300 0.005 0.000 2.128 127 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 127 Y C 2.422 178.331 175.900 0.015 0.000 1.154 127 Y CA 1.697 59.808 58.100 0.019 0.000 1.149 127 Y CB -0.258 38.207 38.460 0.008 0.000 0.976 127 Y HN 0.145 nan 8.280 nan 0.000 0.505 128 K N -0.103 120.405 120.400 0.180 0.000 2.057 128 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 128 K C 1.863 178.504 176.600 0.068 0.000 1.050 128 K CA 1.675 58.023 56.287 0.101 0.000 0.935 128 K CB -0.222 32.318 32.500 0.067 0.000 0.715 128 K HN 0.378 nan 8.250 nan 0.000 0.439 129 E N 0.578 120.812 120.200 0.057 0.000 2.204 129 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 129 E C 1.226 177.848 176.600 0.037 0.000 0.990 129 E CA 0.717 57.141 56.400 0.041 0.000 0.821 129 E CB 0.096 29.818 29.700 0.037 0.000 0.750 129 E HN 0.270 nan 8.360 nan 0.000 0.477 130 N N 0.463 119.186 118.700 0.039 0.000 2.236 130 N HA 0.020 4.760 4.740 -0.000 0.000 0.196 130 N C -0.532 175.006 175.510 0.046 0.000 1.114 130 N CA 0.082 53.151 53.050 0.032 0.000 0.859 130 N CB 0.583 39.073 38.487 0.006 0.000 0.982 130 N HN 0.062 nan 8.380 nan 0.000 0.493 131 N N 0.612 119.349 118.700 0.061 0.000 2.738 131 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 131 N C -1.125 174.431 175.510 0.076 0.000 1.047 131 N CA 0.405 53.492 53.050 0.061 0.000 0.707 131 N CB -1.406 37.105 38.487 0.041 0.000 0.937 131 N HN -0.016 nan 8.380 nan 0.000 0.545 132 V N 0.553 120.542 119.914 0.125 0.000 2.409 132 V HA 0.199 4.319 4.120 -0.000 0.000 0.291 132 V C 0.756 176.981 176.094 0.217 0.000 1.020 132 V CA -0.963 61.437 62.300 0.167 0.000 0.848 132 V CB 2.104 34.037 31.823 0.184 0.000 0.990 132 V HN 0.181 nan 8.190 nan 0.000 0.430 133 K N 5.078 125.552 120.400 0.122 0.000 2.484 133 K HA 0.211 4.531 4.320 -0.000 0.000 0.280 133 K C -0.367 176.242 176.600 0.015 0.000 1.013 133 K CA -0.050 56.270 56.287 0.054 0.000 1.029 133 K CB 0.290 32.806 32.500 0.027 0.000 0.902 133 K HN 0.605 nan 8.250 nan 0.000 0.481 134 I N 4.962 125.439 120.570 -0.156 0.000 2.322 134 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 134 I C 0.527 176.531 176.117 -0.189 0.000 1.060 134 I CA -0.251 60.831 61.300 -0.364 0.000 1.309 134 I CB 0.824 38.490 38.000 -0.557 0.000 1.415 134 I HN 0.647 nan 8.210 nan 0.000 0.492 135 E N 5.565 125.691 120.200 -0.123 0.000 2.418 135 E HA -0.054 4.296 4.350 -0.000 0.000 0.261 135 E C 1.113 177.646 176.600 -0.111 0.000 1.070 135 E CA -0.123 56.231 56.400 -0.077 0.000 0.931 135 E CB 1.026 30.707 29.700 -0.032 0.000 0.954 135 E HN 0.492 nan 8.360 nan 0.000 0.439 136 K N 2.361 122.716 120.400 -0.075 0.000 2.077 136 K HA -0.313 4.007 4.320 -0.000 0.000 0.213 136 K C 1.292 177.807 176.600 -0.142 0.000 1.051 136 K CA 2.181 58.421 56.287 -0.078 0.000 0.929 136 K CB 0.068 32.562 32.500 -0.010 0.000 0.715 136 K HN 0.383 nan 8.250 nan 0.000 0.451 137 E N 0.452 120.603 120.200 -0.082 0.000 2.107 137 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 137 E C 2.000 178.469 176.600 -0.219 0.000 0.982 137 E CA 0.964 57.309 56.400 -0.090 0.000 0.809 137 E CB -0.021 29.714 29.700 0.058 0.000 0.756 137 E HN 0.292 nan 8.360 nan 0.000 0.459 138 I N 1.086 121.567 120.570 -0.149 0.000 2.179 138 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 138 I C 2.290 178.258 176.117 -0.249 0.000 1.088 138 I CA 1.418 62.630 61.300 -0.147 0.000 1.357 138 I CB -1.496 36.446 38.000 -0.096 0.000 1.051 138 I HN 0.068 nan 8.210 nan 0.000 0.409 139 A N 1.069 123.709 122.820 -0.300 0.000 1.908 139 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 139 A C 2.532 179.861 177.584 -0.425 0.000 1.181 139 A CA 2.007 53.855 52.037 -0.314 0.000 0.627 139 A CB -1.401 17.439 19.000 -0.266 0.000 0.818 139 A HN 0.442 nan 8.150 nan 0.000 0.445 140 G N -0.215 108.128 108.800 -0.762 0.000 2.440 140 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 140 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 140 G C 1.535 175.922 174.900 -0.855 0.000 1.154 140 G CA 1.104 45.300 45.100 -1.508 0.000 0.767 140 G HN 0.452 nan 8.290 nan 0.000 0.552 141 L N -0.386 120.547 121.223 -0.483 0.000 2.109 141 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 141 L C 3.077 179.913 176.870 -0.056 0.000 1.086 141 L CA 0.837 55.610 54.840 -0.112 0.000 0.760 141 L CB -0.365 41.677 42.059 -0.029 0.000 0.910 141 L HN 0.254 nan 8.230 nan 0.000 0.437 142 M N -0.579 118.958 119.600 -0.106 0.000 2.132 142 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 142 M C 2.308 178.589 176.300 -0.032 0.000 1.065 142 M CA 1.526 56.792 55.300 -0.056 0.000 1.122 142 M CB -0.383 32.169 32.600 -0.079 0.000 1.365 142 M HN 0.201 nan 8.290 nan 0.000 0.411 143 L N 0.075 121.259 121.223 -0.065 0.000 2.017 143 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 143 L C 2.377 179.301 176.870 0.090 0.000 1.073 143 L CA 1.894 56.740 54.840 0.010 0.000 0.745 143 L CB -0.736 41.303 42.059 -0.034 0.000 0.894 143 L HN 0.135 nan 8.230 nan 0.000 0.432 144 S N 0.157 115.934 115.700 0.129 0.000 2.359 144 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 144 S C 2.134 176.804 174.600 0.117 0.000 1.039 144 S CA 1.365 59.703 58.200 0.230 0.000 1.042 144 S CB -0.894 62.491 63.200 0.309 0.000 0.915 144 S HN 0.723 nan 8.310 nan 0.000 0.439 145 A N 1.570 124.438 122.820 0.080 0.000 1.884 145 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 145 A C 2.107 179.714 177.584 0.038 0.000 1.197 145 A CA 1.782 53.851 52.037 0.054 0.000 0.637 145 A CB -0.911 18.110 19.000 0.035 0.000 0.827 145 A HN 0.518 nan 8.150 nan 0.000 0.450 146 I N -0.575 120.017 120.570 0.037 0.000 2.252 146 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 146 I C 2.278 178.382 176.117 -0.021 0.000 1.102 146 I CA 1.327 62.652 61.300 0.042 0.000 1.385 146 I CB -0.367 37.692 38.000 0.098 0.000 1.064 146 I HN 0.303 nan 8.210 nan 0.000 0.414 147 I N -0.053 120.480 120.570 -0.061 0.000 2.361 147 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 147 I C 2.755 178.777 176.117 -0.159 0.000 1.133 147 I CA 1.173 62.340 61.300 -0.222 0.000 1.413 147 I CB -0.296 37.612 38.000 -0.154 0.000 1.073 147 I HN 0.221 nan 8.210 nan 0.000 0.424 148 S N 0.691 116.356 115.700 -0.058 0.000 2.345 148 S HA -0.199 4.270 4.470 -0.000 0.000 0.220 148 S C 1.691 176.284 174.600 -0.011 0.000 1.031 148 S CA 1.747 59.929 58.200 -0.031 0.000 0.996 148 S CB -0.155 63.057 63.200 0.020 0.000 0.882 148 S HN 0.346 nan 8.310 nan 0.000 0.445 149 D N 0.645 121.058 120.400 0.022 0.000 2.183 149 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 149 D C 2.117 178.442 176.300 0.040 0.000 0.969 149 D CA 1.365 55.406 54.000 0.068 0.000 0.842 149 D CB -0.196 40.685 40.800 0.135 0.000 0.957 149 D HN 0.557 nan 8.370 nan 0.000 0.484 150 S N -0.260 115.434 115.700 -0.010 0.000 2.575 150 S HA 0.077 4.547 4.470 -0.000 0.000 0.215 150 S C 0.957 175.508 174.600 -0.082 0.000 0.966 150 S CA -0.281 57.906 58.200 -0.021 0.000 0.911 150 S CB -0.405 62.794 63.200 -0.002 0.000 0.780 150 S HN 0.296 nan 8.310 nan 0.000 0.514 151 L N 1.469 122.626 121.223 -0.110 0.000 3.795 151 L HA -0.163 4.177 4.340 -0.000 0.000 0.489 151 L C 0.169 176.915 176.870 -0.206 0.000 1.259 151 L CA 0.046 54.810 54.840 -0.127 0.000 0.765 151 L CB -1.739 40.279 42.059 -0.068 0.000 1.519 151 L HN 0.515 nan 8.230 nan 0.000 0.842 152 L N 0.687 121.671 121.223 -0.398 0.000 3.660 152 L HA -0.305 4.035 4.340 -0.000 0.000 0.440 152 L C 0.929 177.467 176.870 -0.553 0.000 1.262 152 L CA 1.096 55.531 54.840 -0.675 0.000 0.837 152 L CB -1.389 40.480 42.059 -0.318 0.000 1.689 152 L HN 0.669 nan 8.230 nan 0.000 0.890 153 F N -2.906 117.052 119.950 0.014 0.000 3.018 153 F HA -0.368 4.159 4.527 -0.000 0.000 0.287 153 F C 1.305 177.112 175.800 0.012 0.000 0.813 153 F CA 1.163 59.172 58.000 0.015 0.000 1.209 153 F CB -1.627 37.380 39.000 0.013 0.000 1.321 153 F HN 0.241 nan 8.300 nan 0.000 0.477 154 K N -0.140 120.300 120.400 0.068 0.000 2.367 154 K HA 0.184 4.504 4.320 -0.000 0.000 0.195 154 K C 1.095 177.720 176.600 0.041 0.000 1.060 154 K CA 0.629 56.949 56.287 0.054 0.000 1.022 154 K CB 0.605 33.117 32.500 0.019 0.000 0.894 154 K HN 0.189 nan 8.250 nan 0.000 0.540 155 S N 1.632 117.353 115.700 0.035 0.000 2.564 155 S HA 0.112 4.582 4.470 -0.000 0.000 0.278 155 S C -1.753 172.876 174.600 0.048 0.000 1.333 155 S CA -1.493 56.727 58.200 0.034 0.000 1.048 155 S CB 0.676 63.894 63.200 0.030 0.000 0.900 155 S HN 0.021 nan 8.310 nan 0.000 0.505 156 P HA -0.011 nan 4.420 nan 0.000 0.234 156 P C 1.136 178.463 177.300 0.046 0.000 1.167 156 P CA 0.785 63.910 63.100 0.041 0.000 0.763 156 P CB -0.509 31.210 31.700 0.031 0.000 0.835 157 T N -3.900 110.686 114.554 0.054 0.000 3.055 157 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 157 T C 1.025 175.777 174.700 0.087 0.000 1.111 157 T CA -0.162 61.979 62.100 0.068 0.000 1.118 157 T CB -1.369 67.546 68.868 0.079 0.000 0.909 157 T HN 0.082 nan 8.240 nan 0.000 0.501 158 C N 4.511 123.866 119.300 0.091 0.000 2.648 158 C HA 0.556 5.016 4.460 -0.000 0.000 0.415 158 C C 1.194 176.236 174.990 0.087 0.000 1.366 158 C CA -0.067 59.019 59.018 0.112 0.000 1.756 158 C CB -1.021 26.810 27.740 0.152 0.000 2.549 158 C HN 0.758 nan 8.230 nan 0.000 0.597 159 T N 2.088 116.688 114.554 0.076 0.000 2.927 159 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 159 T C 0.781 175.499 174.700 0.030 0.000 1.040 159 T CA -0.481 61.647 62.100 0.047 0.000 1.010 159 T CB 1.073 69.964 68.868 0.038 0.000 1.177 159 T HN 0.574 nan 8.240 nan 0.000 0.546 160 D N 0.080 120.485 120.400 0.010 0.000 2.182 160 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 160 D C 2.089 178.380 176.300 -0.014 0.000 0.986 160 D CA 1.396 55.389 54.000 -0.012 0.000 0.847 160 D CB -0.060 40.732 40.800 -0.012 0.000 0.942 160 D HN 0.619 nan 8.370 nan 0.000 0.467 161 Q N 0.124 119.924 119.800 -0.000 0.000 2.119 161 Q HA -0.111 4.228 4.340 -0.000 0.000 0.201 161 Q C 1.521 177.524 176.000 0.004 0.000 0.972 161 Q CA 0.889 56.691 55.803 -0.001 0.000 0.847 161 Q CB 0.092 28.832 28.738 0.003 0.000 0.903 161 Q HN 0.389 nan 8.270 nan 0.000 0.433 162 D N 0.056 120.472 120.400 0.026 0.000 2.144 162 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 162 D C 2.018 178.352 176.300 0.055 0.000 0.978 162 D CA 0.921 54.957 54.000 0.060 0.000 0.833 162 D CB 0.128 40.993 40.800 0.109 0.000 0.961 162 D HN 0.067 nan 8.370 nan 0.000 0.470 163 V N 1.830 121.733 119.914 -0.018 0.000 2.343 163 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 163 V C 2.624 178.627 176.094 -0.151 0.000 1.051 163 V CA 1.796 63.982 62.300 -0.190 0.000 1.036 163 V CB -0.700 30.981 31.823 -0.236 0.000 0.654 163 V HN 0.158 nan 8.190 nan 0.000 0.451 164 A N -0.055 122.716 122.820 -0.082 0.000 1.902 164 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 164 A C 2.428 179.987 177.584 -0.041 0.000 1.181 164 A CA 2.028 54.028 52.037 -0.061 0.000 0.623 164 A CB -0.776 18.200 19.000 -0.041 0.000 0.818 164 A HN 0.556 nan 8.150 nan 0.000 0.443 165 A N -0.029 122.779 122.820 -0.020 0.000 1.877 165 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 165 A C 2.530 180.115 177.584 0.001 0.000 1.186 165 A CA 2.215 54.247 52.037 -0.009 0.000 0.620 165 A CB -1.112 17.889 19.000 0.002 0.000 0.822 165 A HN 1.091 nan 8.150 nan 0.000 0.443 166 A N -0.313 122.529 122.820 0.036 0.000 1.908 166 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 166 A C 2.140 179.743 177.584 0.030 0.000 1.181 166 A CA 2.111 54.203 52.037 0.091 0.000 0.627 166 A CB -0.495 18.672 19.000 0.278 0.000 0.818 166 A HN 0.571 nan 8.150 nan 0.000 0.445 167 K N -0.274 120.105 120.400 -0.035 0.000 2.063 167 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 167 K C 1.940 178.523 176.600 -0.027 0.000 1.048 167 K CA 1.821 58.082 56.287 -0.043 0.000 0.928 167 K CB -0.180 32.275 32.500 -0.075 0.000 0.713 167 K HN 0.643 nan 8.250 nan 0.000 0.442 168 E N 0.380 120.561 120.200 -0.032 0.000 2.072 168 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 168 E C 2.065 178.637 176.600 -0.047 0.000 0.985 168 E CA 1.227 57.605 56.400 -0.036 0.000 0.801 168 E CB -0.016 29.661 29.700 -0.039 0.000 0.750 168 E HN 0.275 nan 8.360 nan 0.000 0.452 169 L N 0.399 121.593 121.223 -0.049 0.000 2.156 169 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 169 L C 2.512 179.335 176.870 -0.078 0.000 1.095 169 L CA 0.781 55.572 54.840 -0.081 0.000 0.770 169 L CB -0.366 41.642 42.059 -0.085 0.000 0.914 169 L HN 0.138 nan 8.230 nan 0.000 0.439 170 A N 0.199 123.003 122.820 -0.028 0.000 1.902 170 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 170 A C 2.276 179.857 177.584 -0.004 0.000 1.181 170 A CA 1.844 53.878 52.037 -0.004 0.000 0.623 170 A CB -0.501 18.527 19.000 0.046 0.000 0.818 170 A HN 0.496 nan 8.150 nan 0.000 0.443 171 E N -0.051 120.143 120.200 -0.010 0.000 2.077 171 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 171 E C 1.821 178.411 176.600 -0.018 0.000 0.989 171 E CA 1.473 57.868 56.400 -0.007 0.000 0.800 171 E CB -0.288 29.405 29.700 -0.012 0.000 0.746 171 E HN 0.642 nan 8.360 nan 0.000 0.452 172 I N 0.978 121.523 120.570 -0.043 0.000 2.252 172 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 172 I C 2.500 178.582 176.117 -0.058 0.000 1.102 172 I CA 1.072 62.336 61.300 -0.059 0.000 1.385 172 I CB -0.248 37.695 38.000 -0.095 0.000 1.064 172 I HN 0.215 nan 8.210 nan 0.000 0.414 173 A N 0.212 122.986 122.820 -0.077 0.000 2.119 173 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 173 A C 1.915 179.545 177.584 0.077 0.000 1.152 173 A CA 0.976 52.975 52.037 -0.063 0.000 0.708 173 A CB -0.694 18.183 19.000 -0.205 0.000 0.805 173 A HN 0.589 nan 8.150 nan 0.000 0.460 174 G N -1.218 107.615 108.800 0.055 0.000 2.160 174 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.244 174 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.244 174 G C 0.249 175.217 174.900 0.114 0.000 1.022 174 G CA 0.697 45.845 45.100 0.080 0.000 0.741 174 G HN 1.798 nan 8.290 nan 0.000 0.508 175 V N -3.470 116.509 119.914 0.108 0.000 3.046 175 V HA 0.807 4.927 4.120 -0.000 0.000 0.316 175 V C -0.010 176.145 176.094 0.102 0.000 1.104 175 V CA -1.182 61.189 62.300 0.119 0.000 1.006 175 V CB 2.269 34.143 31.823 0.085 0.000 1.058 175 V HN 0.190 nan 8.190 nan 0.000 0.440 176 D N 1.559 122.032 120.400 0.122 0.000 2.316 176 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 176 D C 1.070 177.468 176.300 0.165 0.000 1.171 176 D CA 0.439 54.511 54.000 0.120 0.000 0.856 176 D CB 2.049 42.914 40.800 0.108 0.000 1.090 176 D HN 0.876 nan 8.370 nan 0.000 0.476 177 A N 4.869 127.793 122.820 0.173 0.000 1.972 177 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 177 A C 1.895 179.613 177.584 0.222 0.000 1.169 177 A CA 1.039 53.221 52.037 0.242 0.000 0.635 177 A CB -0.084 19.091 19.000 0.291 0.000 0.810 177 A HN 0.613 nan 8.150 nan 0.000 0.446 178 E N -0.335 119.973 120.200 0.180 0.000 2.047 178 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 178 E C 1.998 178.638 176.600 0.066 0.000 0.987 178 E CA 1.299 57.773 56.400 0.124 0.000 0.799 178 E CB -0.333 29.433 29.700 0.110 0.000 0.752 178 E HN 0.834 nan 8.360 nan 0.000 0.449 179 E N -0.149 120.102 120.200 0.085 0.000 2.028 179 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 179 E C 2.183 178.806 176.600 0.039 0.000 0.988 179 E CA 0.780 57.217 56.400 0.062 0.000 0.799 179 E CB -0.223 29.532 29.700 0.092 0.000 0.755 179 E HN 0.185 nan 8.360 nan 0.000 0.447 180 Y N 0.647 120.933 120.300 -0.023 0.000 2.097 180 Y HA -0.141 4.409 4.550 -0.000 0.000 0.282 180 Y C 2.084 177.924 175.900 -0.100 0.000 1.152 180 Y CA 2.248 60.297 58.100 -0.086 0.000 1.136 180 Y CB -0.837 37.554 38.460 -0.115 0.000 0.975 180 Y HN 0.083 nan 8.280 nan 0.000 0.498 181 G N 0.539 109.227 108.800 -0.187 0.000 2.408 181 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 181 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 181 G C 1.561 176.266 174.900 -0.326 0.000 1.150 181 G CA 0.854 45.774 45.100 -0.299 0.000 0.776 181 G HN 0.377 nan 8.290 nan 0.000 0.542 182 L N 1.253 122.340 121.223 -0.226 0.000 2.012 182 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 182 L C 2.436 179.131 176.870 -0.291 0.000 1.073 182 L CA 1.716 56.434 54.840 -0.203 0.000 0.748 182 L CB -1.507 40.481 42.059 -0.117 0.000 0.891 182 L HN 0.315 nan 8.230 nan 0.000 0.431 183 N N -1.280 117.206 118.700 -0.357 0.000 2.166 183 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 183 N C 1.900 176.855 175.510 -0.925 0.000 1.019 183 N CA 1.213 53.964 53.050 -0.499 0.000 0.856 183 N CB -0.094 38.174 38.487 -0.365 0.000 0.993 183 N HN 0.309 nan 8.380 nan 0.000 0.426 184 M N 0.713 119.689 119.600 -1.040 0.000 2.099 184 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 184 M C 1.781 177.766 176.300 -0.525 0.000 1.067 184 M CA 1.428 56.129 55.300 -0.998 0.000 1.124 184 M CB -0.033 32.108 32.600 -0.765 0.000 1.353 184 M HN 0.178 nan 8.290 nan 0.000 0.410 185 L N 0.088 121.080 121.223 -0.385 0.000 2.083 185 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 185 L C 2.405 179.151 176.870 -0.206 0.000 1.083 185 L CA 1.343 56.041 54.840 -0.237 0.000 0.752 185 L CB -0.552 41.391 42.059 -0.195 0.000 0.899 185 L HN 0.310 nan 8.230 nan 0.000 0.433 186 K N -0.146 120.108 120.400 -0.243 0.000 2.097 186 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 186 K C 2.222 178.724 176.600 -0.164 0.000 1.050 186 K CA 1.147 57.326 56.287 -0.180 0.000 0.938 186 K CB -0.193 32.203 32.500 -0.173 0.000 0.718 186 K HN 0.269 nan 8.250 nan 0.000 0.442 187 A N 1.206 123.881 122.820 -0.241 0.000 1.940 187 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 187 A C 2.313 179.855 177.584 -0.071 0.000 1.176 187 A CA 1.961 53.911 52.037 -0.145 0.000 0.631 187 A CB -0.982 17.911 19.000 -0.180 0.000 0.814 187 A HN 0.431 nan 8.150 nan 0.000 0.446 188 G N -1.565 107.183 108.800 -0.087 0.000 2.650 188 G HA2 0.238 4.198 3.960 -0.000 0.000 0.214 188 G HA3 0.238 4.198 3.960 -0.000 0.000 0.214 188 G C 1.150 176.028 174.900 -0.036 0.000 1.136 188 G CA 0.928 46.003 45.100 -0.042 0.000 0.789 188 G HN 0.818 nan 8.290 nan 0.000 0.536 189 A N -0.179 122.610 122.820 -0.052 0.000 2.348 189 A HA 0.263 4.583 4.320 -0.000 0.000 0.224 189 A C 0.677 178.243 177.584 -0.031 0.000 1.227 189 A CA -0.128 51.884 52.037 -0.041 0.000 0.885 189 A CB 0.144 19.112 19.000 -0.054 0.000 0.933 189 A HN 0.169 nan 8.150 nan 0.000 0.506 190 D N 1.003 121.386 120.400 -0.028 0.000 2.383 190 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 190 D C 0.468 176.764 176.300 -0.007 0.000 1.263 190 D CA 0.110 54.100 54.000 -0.016 0.000 0.936 190 D CB 0.294 41.087 40.800 -0.012 0.000 1.053 190 D HN 0.348 nan 8.370 nan 0.000 0.507 191 L N 2.654 123.873 121.223 -0.007 0.000 2.653 191 L HA 0.017 4.357 4.340 -0.000 0.000 0.231 191 L C 2.255 179.125 176.870 -0.001 0.000 1.153 191 L CA -0.218 54.620 54.840 -0.002 0.000 0.933 191 L CB -0.161 41.896 42.059 -0.003 0.000 1.175 191 L HN 0.256 nan 8.230 nan 0.000 0.473 192 S N 0.937 116.636 115.700 -0.001 0.000 2.380 192 S HA -0.205 4.265 4.470 -0.000 0.000 0.217 192 S C 1.307 175.908 174.600 0.002 0.000 1.036 192 S CA 0.915 59.114 58.200 -0.000 0.000 1.050 192 S CB -0.427 62.773 63.200 0.000 0.000 1.016 192 S HN 0.293 nan 8.310 nan 0.000 0.419 193 K N 2.072 122.475 120.400 0.005 0.000 3.277 193 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 193 K C -0.667 175.937 176.600 0.007 0.000 1.182 193 K CA 0.196 56.486 56.287 0.006 0.000 1.219 193 K CB 0.010 32.515 32.500 0.008 0.000 1.373 193 K HN 0.105 nan 8.250 nan 0.000 0.392 194 K N 1.263 121.666 120.400 0.006 0.000 2.358 194 K HA 0.172 4.492 4.320 -0.000 0.000 0.260 194 K C -0.018 176.585 176.600 0.004 0.000 0.956 194 K CA -0.401 55.890 56.287 0.007 0.000 0.834 194 K CB 1.407 33.912 32.500 0.008 0.000 1.102 194 K HN 0.321 nan 8.250 nan 0.000 0.431 195 T N -2.026 112.530 114.554 0.004 0.000 2.766 195 T HA 0.087 4.437 4.350 -0.000 0.000 0.295 195 T C 1.654 176.353 174.700 -0.001 0.000 1.024 195 T CA -0.414 61.687 62.100 0.000 0.000 1.018 195 T CB 0.578 69.446 68.868 -0.000 0.000 1.002 195 T HN 0.247 nan 8.240 nan 0.000 0.532 196 V N -0.910 118.999 119.914 -0.008 0.000 2.548 196 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 196 V C 2.348 178.433 176.094 -0.015 0.000 1.055 196 V CA 1.449 63.740 62.300 -0.014 0.000 1.065 196 V CB -1.411 30.396 31.823 -0.028 0.000 0.681 196 V HN 0.833 nan 8.190 nan 0.000 0.462 197 E N 1.140 121.333 120.200 -0.013 0.000 2.070 197 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 197 E C 2.206 178.814 176.600 0.014 0.000 1.004 197 E CA 2.156 58.552 56.400 -0.006 0.000 0.805 197 E CB -0.388 29.310 29.700 -0.003 0.000 0.744 197 E HN 0.786 nan 8.360 nan 0.000 0.451 198 E N 0.063 120.272 120.200 0.015 0.000 2.072 198 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 198 E C 2.125 178.745 176.600 0.035 0.000 0.985 198 E CA 0.709 57.124 56.400 0.025 0.000 0.801 198 E CB -0.108 29.604 29.700 0.020 0.000 0.750 198 E HN 0.210 nan 8.360 nan 0.000 0.452 199 L N 0.868 122.107 121.223 0.028 0.000 2.079 199 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 199 L C 2.526 179.436 176.870 0.066 0.000 1.081 199 L CA 1.016 55.878 54.840 0.037 0.000 0.752 199 L CB -0.528 41.544 42.059 0.022 0.000 0.896 199 L HN 0.297 nan 8.230 nan 0.000 0.433 200 I N -3.896 116.714 120.570 0.068 0.000 3.684 200 I HA 0.006 4.176 4.170 -0.000 0.000 0.304 200 I C 1.891 178.132 176.117 0.207 0.000 1.278 200 I CA 0.802 62.190 61.300 0.147 0.000 1.272 200 I CB 0.025 38.047 38.000 0.037 0.000 1.029 200 I HN 0.154 nan 8.210 nan 0.000 0.458 201 S N -0.460 115.313 115.700 0.122 0.000 2.663 201 S HA 0.198 4.668 4.470 -0.000 0.000 0.247 201 S C 1.569 176.216 174.600 0.078 0.000 1.074 201 S CA -0.231 58.034 58.200 0.108 0.000 0.955 201 S CB -0.334 62.915 63.200 0.081 0.000 0.901 201 S HN 0.232 nan 8.310 nan 0.000 0.505 202 L N 2.706 123.969 121.223 0.068 0.000 2.129 202 L HA 0.136 4.476 4.340 -0.000 0.000 0.212 202 L C 0.794 177.705 176.870 0.068 0.000 1.087 202 L CA 1.925 56.801 54.840 0.060 0.000 0.757 202 L CB -0.863 41.226 42.059 0.050 0.000 0.896 202 L HN 0.469 nan 8.230 nan 0.000 0.434 203 D N -0.971 119.467 120.400 0.064 0.000 2.945 203 D HA 0.324 4.964 4.640 -0.000 0.000 0.369 203 D C -0.327 175.988 176.300 0.024 0.000 1.294 203 D CA -0.058 53.973 54.000 0.053 0.000 0.778 203 D CB 0.260 41.090 40.800 0.051 0.000 1.188 203 D HN 0.089 nan 8.370 nan 0.000 0.479 204 A N 1.136 123.969 122.820 0.021 0.000 2.309 204 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 204 A C -0.044 177.483 177.584 -0.095 0.000 1.165 204 A CA -0.361 51.665 52.037 -0.019 0.000 0.821 204 A CB 0.776 19.800 19.000 0.040 0.000 1.102 204 A HN 0.191 nan 8.150 nan 0.000 0.500 205 K N 1.774 122.086 120.400 -0.147 0.000 2.427 205 K HA 0.394 4.714 4.320 -0.000 0.000 0.252 205 K C -0.980 175.389 176.600 -0.384 0.000 0.931 205 K CA -0.459 55.643 56.287 -0.308 0.000 0.793 205 K CB 2.557 34.803 32.500 -0.423 0.000 1.211 205 K HN 0.825 nan 8.250 nan 0.000 0.426 206 E N 1.771 121.707 120.200 -0.439 0.000 2.277 206 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 206 E C -0.951 175.275 176.600 -0.624 0.000 1.022 206 E CA -0.405 55.794 56.400 -0.335 0.000 0.853 206 E CB 0.927 30.532 29.700 -0.159 0.000 1.086 206 E HN 0.243 nan 8.360 nan 0.000 0.397 207 F N -0.392 119.536 119.950 -0.038 0.000 2.613 207 F HA 0.325 4.852 4.527 -0.000 0.000 0.314 207 F C -0.089 175.706 175.800 -0.010 0.000 1.075 207 F CA -0.846 57.141 58.000 -0.021 0.000 0.945 207 F CB 2.298 41.277 39.000 -0.035 0.000 1.310 207 F HN 0.140 nan 8.300 nan 0.000 0.467 208 T N 3.522 118.192 114.554 0.194 0.000 2.788 208 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 208 T C -0.540 174.220 174.700 0.100 0.000 1.009 208 T CA -0.489 61.681 62.100 0.116 0.000 0.949 208 T CB 0.288 69.203 68.868 0.078 0.000 0.946 208 T HN 0.284 nan 8.240 nan 0.000 0.453 209 L N 4.002 125.265 121.223 0.066 0.000 2.270 209 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 209 L C 1.441 178.319 176.870 0.013 0.000 1.059 209 L CA -0.427 54.427 54.840 0.022 0.000 0.839 209 L CB -0.087 41.965 42.059 -0.012 0.000 1.221 209 L HN 0.971 nan 8.230 nan 0.000 0.431 210 G N 3.237 112.044 108.800 0.012 0.000 2.602 210 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.310 210 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.310 210 G C 0.833 175.743 174.900 0.017 0.000 1.183 210 G CA 0.635 45.740 45.100 0.009 0.000 0.979 210 G HN 0.694 nan 8.290 nan 0.000 0.545 211 S N 0.601 116.309 115.700 0.014 0.000 2.548 211 S HA 0.336 4.805 4.470 -0.000 0.000 0.215 211 S C 0.706 175.320 174.600 0.023 0.000 0.976 211 S CA 0.877 59.088 58.200 0.018 0.000 0.908 211 S CB 0.385 63.593 63.200 0.013 0.000 0.781 211 S HN 0.579 nan 8.310 nan 0.000 0.519 212 K N 2.518 122.933 120.400 0.024 0.000 2.201 212 K HA 0.355 4.675 4.320 -0.000 0.000 0.278 212 K C -0.511 176.115 176.600 0.043 0.000 1.027 212 K CA -0.167 56.137 56.287 0.030 0.000 0.909 212 K CB 1.446 33.960 32.500 0.023 0.000 1.062 212 K HN 0.225 nan 8.250 nan 0.000 0.465 213 K N 2.166 122.594 120.400 0.046 0.000 2.248 213 K HA 0.303 4.623 4.320 -0.000 0.000 0.281 213 K C -0.928 175.709 176.600 0.062 0.000 1.054 213 K CA -0.455 55.865 56.287 0.055 0.000 0.903 213 K CB 0.725 33.253 32.500 0.048 0.000 1.077 213 K HN 0.230 nan 8.250 nan 0.000 0.474 214 V N 3.495 123.454 119.914 0.075 0.000 2.789 214 V HA 0.327 4.447 4.120 -0.000 0.000 0.311 214 V C -0.982 175.139 176.094 0.045 0.000 1.073 214 V CA -0.882 61.459 62.300 0.068 0.000 0.921 214 V CB 1.908 33.780 31.823 0.081 0.000 1.009 214 V HN 0.843 nan 8.190 nan 0.000 0.426 215 E N 3.154 123.305 120.200 -0.082 0.000 2.187 215 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 215 E C -1.555 174.757 176.600 -0.480 0.000 0.896 215 E CA -0.563 55.676 56.400 -0.269 0.000 0.766 215 E CB 1.678 31.145 29.700 -0.388 0.000 1.142 215 E HN 0.629 nan 8.360 nan 0.000 0.408 216 I N 3.475 123.910 120.570 -0.226 0.000 2.382 216 I HA 0.517 4.687 4.170 -0.000 0.000 0.286 216 I C -0.432 175.577 176.117 -0.180 0.000 1.002 216 I CA -0.661 60.520 61.300 -0.197 0.000 1.135 216 I CB 1.777 39.788 38.000 0.018 0.000 1.288 216 I HN 0.483 nan 8.210 nan 0.000 0.448 217 A N 6.113 128.805 122.820 -0.212 0.000 2.337 217 A HA 0.725 5.045 4.320 -0.000 0.000 0.329 217 A C -0.802 176.801 177.584 0.032 0.000 1.146 217 A CA -0.500 51.520 52.037 -0.028 0.000 0.800 217 A CB 1.691 20.775 19.000 0.140 0.000 1.220 217 A HN 0.718 nan 8.150 nan 0.000 0.472 218 Q N 1.135 120.957 119.800 0.036 0.000 2.377 218 Q HA 0.697 5.037 4.340 -0.000 0.000 0.271 218 Q C -1.873 174.148 176.000 0.036 0.000 1.077 218 Q CA -0.600 55.221 55.803 0.030 0.000 0.820 218 Q CB 2.229 30.977 28.738 0.016 0.000 1.347 218 Q HN 0.545 nan 8.270 nan 0.000 0.444 219 V N 3.266 123.196 119.914 0.026 0.000 2.531 219 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 219 V C -0.723 175.373 176.094 0.004 0.000 1.034 219 V CA -0.841 61.471 62.300 0.020 0.000 0.865 219 V CB 1.886 33.722 31.823 0.023 0.000 0.995 219 V HN 0.836 nan 8.190 nan 0.000 0.424 220 N N 2.228 120.927 118.700 -0.001 0.000 2.444 220 N HA 0.513 5.253 4.740 -0.000 0.000 0.271 220 N C -0.469 175.030 175.510 -0.018 0.000 1.069 220 N CA -0.026 53.015 53.050 -0.014 0.000 0.965 220 N CB 1.459 39.934 38.487 -0.021 0.000 1.092 220 N HN 0.689 nan 8.380 nan 0.000 0.476 221 T N -0.401 114.140 114.554 -0.022 0.000 2.883 221 T HA 0.234 4.584 4.350 -0.000 0.000 0.301 221 T C 0.611 175.294 174.700 -0.028 0.000 1.158 221 T CA -0.765 61.321 62.100 -0.023 0.000 1.007 221 T CB 1.304 70.162 68.868 -0.017 0.000 1.186 221 T HN 0.207 nan 8.240 nan 0.000 0.499 222 V N -0.005 119.892 119.914 -0.029 0.000 3.596 222 V HA 0.511 4.631 4.120 -0.000 0.000 0.289 222 V C 0.078 176.158 176.094 -0.023 0.000 1.336 222 V CA 0.308 62.590 62.300 -0.029 0.000 1.137 222 V CB -0.237 31.566 31.823 -0.033 0.000 0.966 222 V HN 0.753 nan 8.190 nan 0.000 0.428 223 D N -0.533 119.855 120.400 -0.021 0.000 2.300 223 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 223 D C 0.579 176.869 176.300 -0.016 0.000 1.326 223 D CA -0.385 53.604 54.000 -0.017 0.000 0.942 223 D CB 0.953 41.743 40.800 -0.015 0.000 1.495 223 D HN 0.098 nan 8.370 nan 0.000 0.545 224 I N 1.694 122.254 120.570 -0.017 0.000 2.361 224 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 224 I C 2.010 178.119 176.117 -0.014 0.000 1.133 224 I CA 0.678 61.968 61.300 -0.017 0.000 1.413 224 I CB 0.208 38.196 38.000 -0.020 0.000 1.073 224 I HN 0.340 nan 8.210 nan 0.000 0.424 225 E N 0.821 121.013 120.200 -0.013 0.000 2.118 225 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 225 E C 1.731 178.325 176.600 -0.010 0.000 0.992 225 E CA 1.177 57.571 56.400 -0.011 0.000 0.804 225 E CB -0.434 29.260 29.700 -0.011 0.000 0.741 225 E HN 0.438 nan 8.360 nan 0.000 0.458 226 D N -0.179 120.215 120.400 -0.010 0.000 2.149 226 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 226 D C 1.978 178.273 176.300 -0.008 0.000 0.990 226 D CA 0.924 54.918 54.000 -0.009 0.000 0.839 226 D CB 0.079 40.873 40.800 -0.010 0.000 0.948 226 D HN 0.085 nan 8.370 nan 0.000 0.460 227 V N 0.531 120.440 119.914 -0.008 0.000 2.446 227 V HA -0.100 4.020 4.120 -0.000 0.000 0.244 227 V C 2.382 178.471 176.094 -0.008 0.000 1.039 227 V CA 0.956 63.252 62.300 -0.007 0.000 1.045 227 V CB -0.340 31.481 31.823 -0.005 0.000 0.681 227 V HN 0.075 nan 8.190 nan 0.000 0.459 228 K N 1.314 121.708 120.400 -0.009 0.000 2.211 228 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 228 K C 2.108 178.702 176.600 -0.010 0.000 1.050 228 K CA 1.448 57.729 56.287 -0.010 0.000 0.945 228 K CB -0.066 32.427 32.500 -0.011 0.000 0.732 228 K HN 0.646 nan 8.250 nan 0.000 0.451 229 K N 0.056 120.450 120.400 -0.009 0.000 2.515 229 K HA -0.098 4.222 4.320 -0.000 0.000 0.196 229 K C 0.936 177.530 176.600 -0.010 0.000 1.038 229 K CA 0.916 57.197 56.287 -0.009 0.000 0.967 229 K CB 0.068 32.563 32.500 -0.008 0.000 0.780 229 K HN 0.044 nan 8.250 nan 0.000 0.483 230 R N 0.794 121.287 120.500 -0.011 0.000 2.466 230 R HA 0.079 4.419 4.340 -0.000 0.000 0.279 230 R C 1.565 177.855 176.300 -0.017 0.000 0.976 230 R CA -0.106 55.986 56.100 -0.013 0.000 1.081 230 R CB 0.111 30.404 30.300 -0.012 0.000 1.215 230 R HN 0.349 nan 8.270 nan 0.000 0.546 231 Q N 1.424 121.215 119.800 -0.016 0.000 2.112 231 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 231 Q C 1.928 177.914 176.000 -0.023 0.000 0.987 231 Q CA 2.068 57.860 55.803 -0.018 0.000 0.858 231 Q CB -0.024 28.706 28.738 -0.014 0.000 0.905 231 Q HN 0.451 nan 8.270 nan 0.000 0.420 232 A N 0.334 123.141 122.820 -0.021 0.000 1.902 232 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 232 A C 1.774 179.340 177.584 -0.030 0.000 1.181 232 A CA 1.757 53.780 52.037 -0.023 0.000 0.623 232 A CB -0.449 18.541 19.000 -0.018 0.000 0.818 232 A HN 0.446 nan 8.150 nan 0.000 0.443 233 E N 0.055 120.237 120.200 -0.029 0.000 2.107 233 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 233 E C 1.908 178.479 176.600 -0.048 0.000 0.982 233 E CA 0.815 57.195 56.400 -0.033 0.000 0.809 233 E CB -0.337 29.347 29.700 -0.026 0.000 0.756 233 E HN 0.619 nan 8.360 nan 0.000 0.459 234 L N 0.812 122.006 121.223 -0.049 0.000 2.046 234 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 234 L C 2.261 179.069 176.870 -0.103 0.000 1.077 234 L CA 1.374 56.172 54.840 -0.071 0.000 0.747 234 L CB -0.389 41.639 42.059 -0.051 0.000 0.896 234 L HN 0.164 nan 8.230 nan 0.000 0.432 235 E N 0.038 120.192 120.200 -0.077 0.000 2.110 235 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 235 E C 2.288 178.834 176.600 -0.089 0.000 0.988 235 E CA 1.130 57.482 56.400 -0.080 0.000 0.804 235 E CB -0.143 29.529 29.700 -0.047 0.000 0.745 235 E HN 0.527 nan 8.360 nan 0.000 0.458 236 A N 1.295 124.072 122.820 -0.072 0.000 1.858 236 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 236 A C 2.579 180.112 177.584 -0.086 0.000 1.190 236 A CA 1.813 53.811 52.037 -0.065 0.000 0.617 236 A CB -0.904 18.069 19.000 -0.046 0.000 0.827 236 A HN 0.228 nan 8.150 nan 0.000 0.443 237 V N -1.885 117.967 119.914 -0.103 0.000 2.515 237 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 237 V C 2.235 178.204 176.094 -0.209 0.000 1.058 237 V CA 1.821 64.048 62.300 -0.122 0.000 1.064 237 V CB -0.914 30.847 31.823 -0.103 0.000 0.675 237 V HN 0.462 nan 8.190 nan 0.000 0.461 238 I N 0.984 121.369 120.570 -0.309 0.000 2.202 238 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 238 I C 2.839 178.778 176.117 -0.297 0.000 1.091 238 I CA 1.780 62.754 61.300 -0.544 0.000 1.368 238 I CB -0.436 37.176 38.000 -0.646 0.000 1.058 238 I HN 0.275 nan 8.210 nan 0.000 0.410 239 S N 0.450 116.050 115.700 -0.166 0.000 2.374 239 S HA -0.282 4.188 4.470 -0.000 0.000 0.227 239 S C 2.005 176.571 174.600 -0.057 0.000 1.037 239 S CA 1.608 59.759 58.200 -0.081 0.000 1.024 239 S CB -0.291 62.875 63.200 -0.056 0.000 0.861 239 S HN 0.354 nan 8.310 nan 0.000 0.456 240 K N 0.902 121.262 120.400 -0.067 0.000 2.026 240 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 240 K C 1.958 178.544 176.600 -0.024 0.000 1.048 240 K CA 1.364 57.627 56.287 -0.040 0.000 0.929 240 K CB -0.236 32.238 32.500 -0.043 0.000 0.713 240 K HN 0.183 nan 8.250 nan 0.000 0.439 241 V N 0.789 120.677 119.914 -0.042 0.000 2.295 241 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 241 V C 2.355 178.490 176.094 0.068 0.000 1.049 241 V CA 1.554 63.865 62.300 0.019 0.000 1.024 241 V CB -0.252 31.591 31.823 0.033 0.000 0.648 241 V HN 0.167 nan 8.190 nan 0.000 0.447 242 V N 0.328 120.277 119.914 0.058 0.000 2.282 242 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 242 V C 2.694 178.823 176.094 0.057 0.000 1.057 242 V CA 2.354 64.707 62.300 0.089 0.000 1.032 242 V CB -1.128 30.739 31.823 0.074 0.000 0.645 242 V HN 0.583 nan 8.190 nan 0.000 0.447 243 A N -0.801 122.037 122.820 0.031 0.000 1.873 243 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 243 A C 2.185 179.785 177.584 0.027 0.000 1.186 243 A CA 1.826 53.878 52.037 0.024 0.000 0.616 243 A CB -0.510 18.497 19.000 0.011 0.000 0.823 243 A HN 0.610 nan 8.150 nan 0.000 0.442 244 E N -0.379 119.837 120.200 0.026 0.000 2.077 244 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 244 E C 1.496 178.116 176.600 0.034 0.000 0.989 244 E CA 1.316 57.732 56.400 0.026 0.000 0.800 244 E CB -0.080 29.634 29.700 0.024 0.000 0.746 244 E HN 0.533 nan 8.360 nan 0.000 0.452 245 K N 0.039 120.467 120.400 0.048 0.000 2.358 245 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 245 K C -0.408 176.222 176.600 0.050 0.000 1.025 245 K CA 0.030 56.348 56.287 0.051 0.000 1.104 245 K CB 0.276 32.817 32.500 0.069 0.000 0.855 245 K HN 0.105 nan 8.250 nan 0.000 0.531 246 N N 1.462 120.190 118.700 0.047 0.000 2.738 246 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 246 N C -0.972 174.570 175.510 0.053 0.000 1.047 246 N CA 0.101 53.177 53.050 0.043 0.000 0.707 246 N CB -1.443 37.064 38.487 0.034 0.000 0.937 246 N HN 0.163 nan 8.380 nan 0.000 0.545 247 L N -0.072 121.194 121.223 0.071 0.000 2.417 247 L HA 0.156 4.496 4.340 -0.000 0.000 0.268 247 L C 1.321 178.235 176.870 0.072 0.000 1.158 247 L CA -0.207 54.682 54.840 0.082 0.000 0.819 247 L CB 0.503 42.638 42.059 0.126 0.000 1.112 247 L HN 0.191 nan 8.230 nan 0.000 0.458 248 D N 1.534 121.972 120.400 0.064 0.000 2.323 248 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 248 D C -0.113 176.227 176.300 0.068 0.000 0.973 248 D CA 0.911 54.944 54.000 0.056 0.000 0.874 248 D CB 0.774 41.599 40.800 0.042 0.000 0.930 248 D HN 0.120 nan 8.370 nan 0.000 0.521 249 L N -0.082 121.193 121.223 0.087 0.000 2.611 249 L HA 0.352 4.692 4.340 -0.000 0.000 0.260 249 L C -2.165 174.794 176.870 0.149 0.000 0.924 249 L CA -0.797 54.106 54.840 0.105 0.000 0.901 249 L CB 2.095 44.196 42.059 0.069 0.000 1.369 249 L HN -0.280 nan 8.230 nan 0.000 0.415 250 F N 5.870 125.845 119.950 0.042 0.000 2.426 250 F HA 0.718 5.245 4.527 -0.000 0.000 0.348 250 F C -1.367 174.458 175.800 0.042 0.000 1.124 250 F CA -0.766 57.260 58.000 0.045 0.000 1.008 250 F CB 1.595 40.615 39.000 0.034 0.000 1.139 250 F HN 0.480 nan 8.300 nan 0.000 0.452 251 L N 7.937 129.164 121.223 0.006 0.000 2.298 251 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 251 L C -1.778 175.149 176.870 0.096 0.000 1.013 251 L CA -0.710 54.185 54.840 0.092 0.000 0.824 251 L CB 1.213 43.288 42.059 0.027 0.000 1.221 251 L HN 0.633 nan 8.230 nan 0.000 0.418 252 L N 6.469 127.844 121.223 0.252 0.000 2.264 252 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 252 L C -0.964 175.952 176.870 0.077 0.000 1.044 252 L CA -0.077 54.896 54.840 0.222 0.000 0.807 252 L CB 1.503 43.718 42.059 0.261 0.000 1.192 252 L HN 0.423 nan 8.230 nan 0.000 0.425 253 V N 7.321 127.257 119.914 0.036 0.000 2.311 253 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 253 V C 0.162 176.250 176.094 -0.009 0.000 1.022 253 V CA -0.337 61.952 62.300 -0.018 0.000 0.830 253 V CB 0.983 32.783 31.823 -0.039 0.000 1.012 253 V HN 0.585 nan 8.190 nan 0.000 0.452 254 I N 4.358 124.917 120.570 -0.020 0.000 2.306 254 I HA 0.291 4.461 4.170 -0.000 0.000 0.288 254 I C 0.338 176.438 176.117 -0.028 0.000 1.036 254 I CA 0.140 61.431 61.300 -0.014 0.000 1.221 254 I CB 1.115 39.109 38.000 -0.010 0.000 1.385 254 I HN 0.479 nan 8.210 nan 0.000 0.472 255 T N 4.130 118.670 114.554 -0.024 0.000 2.749 255 T HA 0.108 4.458 4.350 -0.000 0.000 0.287 255 T C -0.117 174.567 174.700 -0.027 0.000 0.970 255 T CA -0.408 61.674 62.100 -0.029 0.000 0.980 255 T CB 0.911 69.764 68.868 -0.025 0.000 0.924 255 T HN 0.390 nan 8.240 nan 0.000 0.456 256 D N 3.414 123.796 120.400 -0.029 0.000 2.374 256 D HA 0.070 4.710 4.640 -0.000 0.000 0.240 256 D C 1.402 177.685 176.300 -0.028 0.000 1.229 256 D CA -0.677 53.306 54.000 -0.027 0.000 0.895 256 D CB 0.441 41.225 40.800 -0.026 0.000 1.046 256 D HN 0.638 nan 8.370 nan 0.000 0.498 257 I N 0.985 121.536 120.570 -0.032 0.000 3.111 257 I HA -0.058 4.112 4.170 -0.000 0.000 0.272 257 I C 1.314 177.410 176.117 -0.036 0.000 1.268 257 I CA 0.349 61.627 61.300 -0.036 0.000 1.467 257 I CB 0.055 38.027 38.000 -0.046 0.000 1.087 257 I HN 0.249 nan 8.210 nan 0.000 0.467 258 L N 0.552 121.756 121.223 -0.032 0.000 2.307 258 L HA 0.165 4.505 4.340 -0.000 0.000 0.211 258 L C 1.915 178.773 176.870 -0.020 0.000 1.099 258 L CA 0.622 55.446 54.840 -0.027 0.000 0.816 258 L CB -0.224 41.819 42.059 -0.026 0.000 0.952 258 L HN 0.280 nan 8.230 nan 0.000 0.455 259 E N -0.748 119.441 120.200 -0.019 0.000 2.562 259 E HA 0.088 4.438 4.350 -0.000 0.000 0.214 259 E C -0.238 176.353 176.600 -0.014 0.000 0.979 259 E CA -0.158 56.233 56.400 -0.015 0.000 1.002 259 E CB 0.438 30.128 29.700 -0.016 0.000 1.048 259 E HN 0.324 nan 8.360 nan 0.000 0.488 260 N N 2.647 121.337 118.700 -0.016 0.000 2.714 260 N HA -0.134 4.606 4.740 -0.000 0.000 0.252 260 N C -0.976 174.522 175.510 -0.019 0.000 1.014 260 N CA 0.906 53.947 53.050 -0.015 0.000 0.735 260 N CB -0.355 38.128 38.487 -0.006 0.000 0.924 260 N HN 0.208 nan 8.380 nan 0.000 0.540 261 D N -0.282 120.103 120.400 -0.026 0.000 2.527 261 D HA 0.489 5.129 4.640 -0.000 0.000 0.233 261 D C -0.449 175.822 176.300 -0.048 0.000 1.063 261 D CA -0.026 53.952 54.000 -0.036 0.000 0.880 261 D CB 1.869 42.651 40.800 -0.032 0.000 1.457 261 D HN -0.085 nan 8.370 nan 0.000 0.475 262 S N 0.401 116.058 115.700 -0.071 0.000 2.542 262 S HA 0.550 5.020 4.470 -0.000 0.000 0.293 262 S C -0.923 173.618 174.600 -0.099 0.000 1.089 262 S CA -0.633 57.516 58.200 -0.085 0.000 0.961 262 S CB 1.852 64.986 63.200 -0.110 0.000 1.062 262 S HN 0.322 nan 8.310 nan 0.000 0.483 263 L N 2.844 124.020 121.223 -0.078 0.000 2.296 263 L HA 0.808 5.148 4.340 -0.000 0.000 0.286 263 L C -0.126 176.695 176.870 -0.081 0.000 1.023 263 L CA -0.229 54.565 54.840 -0.075 0.000 0.812 263 L CB 0.894 42.926 42.059 -0.045 0.000 1.223 263 L HN 0.753 nan 8.230 nan 0.000 0.421 264 A N 5.097 127.855 122.820 -0.103 0.000 2.309 264 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 264 A C -1.105 176.464 177.584 -0.025 0.000 1.165 264 A CA -0.453 51.532 52.037 -0.086 0.000 0.821 264 A CB 0.739 19.653 19.000 -0.143 0.000 1.102 264 A HN 0.733 nan 8.150 nan 0.000 0.500 265 L N 2.699 123.933 121.223 0.017 0.000 2.372 265 L HA 0.739 5.079 4.340 -0.000 0.000 0.273 265 L C -0.139 176.783 176.870 0.085 0.000 0.989 265 L CA -0.219 54.645 54.840 0.040 0.000 0.841 265 L CB 1.207 43.289 42.059 0.038 0.000 1.225 265 L HN 0.796 nan 8.230 nan 0.000 0.414 266 A N 6.492 129.355 122.820 0.073 0.000 2.287 266 A HA 0.851 5.171 4.320 -0.000 0.000 0.317 266 A C -1.013 176.626 177.584 0.092 0.000 1.220 266 A CA -0.486 51.612 52.037 0.100 0.000 0.835 266 A CB 0.629 19.678 19.000 0.081 0.000 1.180 266 A HN 0.549 nan 8.150 nan 0.000 0.500 267 I N 1.717 122.363 120.570 0.127 0.000 2.533 267 I HA 0.799 4.969 4.170 -0.000 0.000 0.290 267 I C 0.482 176.662 176.117 0.105 0.000 1.056 267 I CA 0.189 61.542 61.300 0.089 0.000 1.057 267 I CB 1.101 39.129 38.000 0.048 0.000 1.240 267 I HN 1.138 nan 8.210 nan 0.000 0.423 268 G N 5.074 113.917 108.800 0.071 0.000 2.340 268 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.527 268 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.527 268 G C 0.070 175.001 174.900 0.052 0.000 1.381 268 G CA -0.734 44.407 45.100 0.069 0.000 1.001 268 G HN 0.434 nan 8.290 nan 0.000 0.626 269 N N -0.025 118.702 118.700 0.045 0.000 2.272 269 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 269 N C 1.319 176.849 175.510 0.034 0.000 1.014 269 N CA 1.471 54.542 53.050 0.035 0.000 0.870 269 N CB 0.135 38.640 38.487 0.030 0.000 0.975 269 N HN 0.545 nan 8.380 nan 0.000 0.433 270 E N -0.273 119.951 120.200 0.040 0.000 2.496 270 E HA 0.272 4.622 4.350 -0.000 0.000 0.200 270 E C 1.168 177.793 176.600 0.042 0.000 1.016 270 E CA -0.252 56.169 56.400 0.035 0.000 0.962 270 E CB 0.152 29.871 29.700 0.032 0.000 1.071 270 E HN 0.192 nan 8.360 nan 0.000 0.457 271 A N 1.328 124.177 122.820 0.049 0.000 1.917 271 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 271 A C 2.332 179.947 177.584 0.052 0.000 1.182 271 A CA 1.968 54.039 52.037 0.056 0.000 0.633 271 A CB -0.386 18.645 19.000 0.052 0.000 0.819 271 A HN 0.301 nan 8.150 nan 0.000 0.448 272 A N -0.728 122.116 122.820 0.039 0.000 2.076 272 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 272 A C 1.914 179.518 177.584 0.033 0.000 1.160 272 A CA 1.784 53.841 52.037 0.034 0.000 0.653 272 A CB -0.319 18.695 19.000 0.024 0.000 0.801 272 A HN 0.345 nan 8.150 nan 0.000 0.455 273 K N -0.172 120.245 120.400 0.029 0.000 2.209 273 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 273 K C 1.812 178.428 176.600 0.028 0.000 1.048 273 K CA 1.100 57.395 56.287 0.014 0.000 0.940 273 K CB -0.878 31.624 32.500 0.003 0.000 0.729 273 K HN 0.398 nan 8.250 nan 0.000 0.451 274 V N 1.462 121.426 119.914 0.083 0.000 2.358 274 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 274 V C 2.081 178.304 176.094 0.215 0.000 1.047 274 V CA 1.556 63.972 62.300 0.192 0.000 1.035 274 V CB -0.388 31.550 31.823 0.192 0.000 0.658 274 V HN 0.369 nan 8.190 nan 0.000 0.452 275 E N 0.173 120.446 120.200 0.121 0.000 2.085 275 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 275 E C 2.267 178.906 176.600 0.065 0.000 0.994 275 E CA 1.508 57.965 56.400 0.096 0.000 0.801 275 E CB -0.174 29.560 29.700 0.057 0.000 0.743 275 E HN 0.524 nan 8.360 nan 0.000 0.453 276 K N 0.717 121.131 120.400 0.023 0.000 2.057 276 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 276 K C 2.190 178.745 176.600 -0.075 0.000 1.050 276 K CA 0.992 57.267 56.287 -0.019 0.000 0.935 276 K CB -0.070 32.413 32.500 -0.029 0.000 0.715 276 K HN 0.071 nan 8.250 nan 0.000 0.439 277 A N 0.171 122.908 122.820 -0.139 0.000 1.902 277 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 277 A C 1.539 178.802 177.584 -0.535 0.000 1.181 277 A CA 1.325 53.118 52.037 -0.407 0.000 0.623 277 A CB -0.420 18.214 19.000 -0.611 0.000 0.818 277 A HN 0.394 nan 8.150 nan 0.000 0.443 278 F N -1.747 118.191 119.950 -0.020 0.000 2.682 278 F HA 0.226 4.753 4.527 -0.000 0.000 0.308 278 F C 0.364 176.156 175.800 -0.013 0.000 1.093 278 F CA -0.017 57.972 58.000 -0.018 0.000 1.244 278 F CB -0.109 38.881 39.000 -0.017 0.000 1.052 278 F HN 0.224 nan 8.300 nan 0.000 0.573 279 N N 0.607 119.378 118.700 0.119 0.000 2.738 279 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 279 N C -0.968 174.591 175.510 0.082 0.000 1.047 279 N CA 0.494 53.589 53.050 0.074 0.000 0.707 279 N CB -1.237 37.276 38.487 0.045 0.000 0.937 279 N HN 0.176 nan 8.380 nan 0.000 0.545 280 V N -4.049 115.923 119.914 0.096 0.000 3.001 280 V HA 0.775 4.895 4.120 -0.000 0.000 0.314 280 V C 0.468 176.592 176.094 0.049 0.000 1.099 280 V CA -0.737 61.603 62.300 0.066 0.000 0.989 280 V CB 2.320 34.181 31.823 0.063 0.000 1.040 280 V HN 0.024 nan 8.190 nan 0.000 0.434 281 T N 4.043 118.615 114.554 0.031 0.000 2.743 281 T HA 0.544 4.894 4.350 -0.000 0.000 0.292 281 T C -0.040 174.673 174.700 0.020 0.000 0.972 281 T CA -0.196 61.919 62.100 0.025 0.000 0.967 281 T CB 0.610 69.488 68.868 0.017 0.000 0.926 281 T HN 0.609 nan 8.240 nan 0.000 0.459 282 L N 3.737 124.975 121.223 0.025 0.000 2.462 282 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 282 L C 0.895 177.773 176.870 0.013 0.000 1.166 282 L CA 0.342 55.194 54.840 0.019 0.000 0.880 282 L CB 0.261 42.336 42.059 0.027 0.000 1.142 282 L HN 0.531 nan 8.230 nan 0.000 0.473 283 E N 4.391 124.596 120.200 0.008 0.000 2.216 283 E HA 0.071 4.421 4.350 -0.000 0.000 0.260 283 E C -0.520 176.082 176.600 0.004 0.000 0.880 283 E CA -0.617 55.787 56.400 0.005 0.000 0.765 283 E CB 1.304 31.006 29.700 0.003 0.000 1.174 283 E HN 0.534 nan 8.360 nan 0.000 0.417 284 N N 4.318 123.021 118.700 0.004 0.000 2.725 284 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 284 N C -0.515 174.998 175.510 0.004 0.000 1.031 284 N CA 1.333 54.385 53.050 0.003 0.000 0.720 284 N CB -1.139 37.347 38.487 -0.000 0.000 0.930 284 N HN 0.762 nan 8.380 nan 0.000 0.543 285 N N -3.427 115.279 118.700 0.009 0.000 2.936 285 N HA -0.196 4.544 4.740 -0.000 0.000 0.236 285 N C -0.225 175.293 175.510 0.013 0.000 0.930 285 N CA 1.772 54.830 53.050 0.014 0.000 0.966 285 N CB -1.817 36.678 38.487 0.014 0.000 1.090 285 N HN 0.885 nan 8.380 nan 0.000 0.592 286 T N -2.728 111.829 114.554 0.004 0.000 2.924 286 T HA 0.897 5.247 4.350 -0.000 0.000 0.291 286 T C -0.386 174.308 174.700 -0.011 0.000 1.045 286 T CA -0.081 62.016 62.100 -0.005 0.000 1.015 286 T CB 3.138 72.000 68.868 -0.010 0.000 1.103 286 T HN 0.484 nan 8.240 nan 0.000 0.496 287 A N 2.031 124.834 122.820 -0.028 0.000 2.589 287 A HA 0.631 4.951 4.320 -0.000 0.000 0.296 287 A C -1.253 176.292 177.584 -0.066 0.000 1.062 287 A CA -0.887 51.129 52.037 -0.035 0.000 0.686 287 A CB 1.347 20.333 19.000 -0.023 0.000 1.282 287 A HN 0.822 nan 8.150 nan 0.000 0.404 288 L N 1.993 123.183 121.223 -0.055 0.000 2.418 288 L HA 0.289 4.629 4.340 -0.000 0.000 0.274 288 L C -0.483 176.329 176.870 -0.096 0.000 1.135 288 L CA 0.288 55.088 54.840 -0.067 0.000 0.870 288 L CB 0.256 42.291 42.059 -0.041 0.000 1.154 288 L HN 0.607 nan 8.230 nan 0.000 0.462 289 L N 5.622 126.755 121.223 -0.150 0.000 2.314 289 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 289 L C 0.392 177.201 176.870 -0.102 0.000 1.068 289 L CA -0.661 54.063 54.840 -0.193 0.000 0.894 289 L CB 0.362 42.171 42.059 -0.415 0.000 1.275 289 L HN 0.501 nan 8.230 nan 0.000 0.432 290 K N 1.818 122.190 120.400 -0.047 0.000 2.412 290 K HA 0.312 4.632 4.320 -0.000 0.000 0.281 290 K C 1.227 177.821 176.600 -0.009 0.000 1.027 290 K CA 0.682 56.955 56.287 -0.022 0.000 0.989 290 K CB 0.701 33.197 32.500 -0.006 0.000 0.935 290 K HN 0.741 nan 8.250 nan 0.000 0.475 291 G N 1.262 110.056 108.800 -0.010 0.000 2.212 291 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.266 291 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.266 291 G C 0.134 175.036 174.900 0.004 0.000 0.978 291 G CA 0.097 45.198 45.100 0.002 0.000 0.632 291 G HN 0.437 nan 8.290 nan 0.000 0.537 292 V N 1.699 121.605 119.914 -0.014 0.000 2.427 292 V HA 0.447 4.567 4.120 -0.000 0.000 0.268 292 V C 1.430 177.508 176.094 -0.027 0.000 1.046 292 V CA 0.545 62.838 62.300 -0.011 0.000 0.970 292 V CB 1.308 33.093 31.823 -0.064 0.000 1.001 292 V HN 1.073 nan 8.190 nan 0.000 0.476 293 V N 1.623 121.534 119.914 -0.005 0.000 3.359 293 V HA 0.389 4.509 4.120 -0.000 0.000 0.270 293 V C 0.575 176.669 176.094 0.001 0.000 1.583 293 V CA 0.395 62.689 62.300 -0.010 0.000 1.019 293 V CB 0.783 32.602 31.823 -0.007 0.000 0.831 293 V HN 0.635 nan 8.190 nan 0.000 0.426 294 S N 1.026 116.733 115.700 0.012 0.000 2.433 294 S HA 0.508 4.978 4.470 -0.000 0.000 0.310 294 S C 0.787 175.393 174.600 0.010 0.000 1.097 294 S CA -0.243 57.964 58.200 0.013 0.000 1.103 294 S CB 1.674 64.884 63.200 0.017 0.000 0.992 294 S HN 0.536 nan 8.310 nan 0.000 0.469 295 R N 4.407 124.907 120.500 0.000 0.000 2.057 295 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 295 R C 2.194 178.463 176.300 -0.050 0.000 1.136 295 R CA 1.938 58.029 56.100 -0.015 0.000 0.952 295 R CB -0.329 29.972 30.300 0.001 0.000 0.848 295 R HN 0.800 nan 8.270 nan 0.000 0.430 296 K N 0.306 120.679 120.400 -0.044 0.000 2.152 296 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 296 K C 1.957 178.523 176.600 -0.058 0.000 1.048 296 K CA 1.917 58.166 56.287 -0.063 0.000 0.933 296 K CB -0.103 32.348 32.500 -0.082 0.000 0.721 296 K HN 0.138 nan 8.250 nan 0.000 0.447 297 K N 0.131 120.512 120.400 -0.032 0.000 2.287 297 K HA 0.040 4.360 4.320 -0.000 0.000 0.199 297 K C 1.646 178.240 176.600 -0.011 0.000 1.061 297 K CA 0.456 56.731 56.287 -0.019 0.000 0.976 297 K CB 0.500 33.000 32.500 0.001 0.000 0.898 297 K HN 0.186 nan 8.250 nan 0.000 0.492 298 Q N -0.597 119.212 119.800 0.015 0.000 2.246 298 Q HA 0.134 4.474 4.340 -0.000 0.000 0.222 298 Q C 1.045 177.123 176.000 0.131 0.000 0.851 298 Q CA -0.151 55.691 55.803 0.065 0.000 0.945 298 Q CB 1.620 30.417 28.738 0.098 0.000 1.122 298 Q HN 0.055 nan 8.270 nan 0.000 0.508 299 V N -1.304 118.653 119.914 0.071 0.000 2.950 299 V HA -0.040 4.080 4.120 -0.000 0.000 0.231 299 V C 1.861 177.901 176.094 -0.091 0.000 1.205 299 V CA 0.451 62.826 62.300 0.125 0.000 1.239 299 V CB 0.025 31.921 31.823 0.121 0.000 1.050 299 V HN 0.011 nan 8.190 nan 0.000 0.498 300 V N 1.352 121.151 119.914 -0.191 0.000 2.252 300 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 300 V C -0.096 175.864 176.094 -0.224 0.000 1.056 300 V CA 2.932 65.043 62.300 -0.316 0.000 1.022 300 V CB -1.875 29.671 31.823 -0.462 0.000 0.641 300 V HN 0.486 nan 8.190 nan 0.000 0.445 301 P HA -0.086 nan 4.420 nan 0.000 0.216 301 P C 1.942 179.145 177.300 -0.162 0.000 1.153 301 P CA 1.795 64.812 63.100 -0.138 0.000 0.844 301 P CB -0.245 31.394 31.700 -0.101 0.000 0.787 302 V N -2.682 117.105 119.914 -0.210 0.000 2.515 302 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 302 V C 2.174 178.086 176.094 -0.303 0.000 1.058 302 V CA 1.376 63.508 62.300 -0.280 0.000 1.064 302 V CB -1.813 29.758 31.823 -0.420 0.000 0.675 302 V HN -0.046 nan 8.190 nan 0.000 0.461 303 L N 1.182 122.225 121.223 -0.301 0.000 2.093 303 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 303 L C 2.556 179.333 176.870 -0.154 0.000 1.085 303 L CA 2.576 57.280 54.840 -0.226 0.000 0.755 303 L CB -1.070 40.889 42.059 -0.167 0.000 0.904 303 L HN 0.403 nan 8.230 nan 0.000 0.435 304 T N -0.366 114.098 114.554 -0.150 0.000 2.635 304 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 304 T C 1.455 176.100 174.700 -0.091 0.000 1.040 304 T CA 1.769 63.805 62.100 -0.107 0.000 1.156 304 T CB -0.383 68.424 68.868 -0.101 0.000 0.863 304 T HN 0.368 nan 8.240 nan 0.000 0.430 305 D N 1.209 121.547 120.400 -0.104 0.000 2.144 305 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 305 D C 2.272 178.522 176.300 -0.084 0.000 0.984 305 D CA 1.183 55.131 54.000 -0.088 0.000 0.834 305 D CB -0.463 40.280 40.800 -0.095 0.000 0.955 305 D HN 0.437 nan 8.370 nan 0.000 0.465 306 A N 0.096 122.852 122.820 -0.107 0.000 1.929 306 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 306 A C 2.175 179.723 177.584 -0.060 0.000 1.176 306 A CA 0.973 52.956 52.037 -0.090 0.000 0.628 306 A CB -0.393 18.535 19.000 -0.119 0.000 0.816 306 A HN 0.130 nan 8.150 nan 0.000 0.444 307 M N -0.345 119.220 119.600 -0.059 0.000 2.288 307 M HA 0.155 4.635 4.480 -0.000 0.000 0.266 307 M C 1.107 177.391 176.300 -0.027 0.000 1.072 307 M CA 0.854 56.133 55.300 -0.036 0.000 1.132 307 M CB -0.110 32.470 32.600 -0.033 0.000 1.386 307 M HN 0.332 nan 8.290 nan 0.000 0.432 308 A N 1.110 123.910 122.820 -0.033 0.000 2.404 308 A HA 0.584 4.904 4.320 -0.000 0.000 0.273 308 A C 0.081 177.651 177.584 -0.023 0.000 1.144 308 A CA 0.544 52.566 52.037 -0.025 0.000 0.806 308 A CB -0.481 18.502 19.000 -0.028 0.000 1.080 308 A HN 0.521 nan 8.150 nan 0.000 0.509 309 E N 0.000 120.190 120.200 -0.017 0.000 2.725 309 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 309 E CA 0.000 nan 56.400 nan 0.000 0.976 309 E CB 0.000 nan 29.700 nan 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440