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 2h6r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEXX XXXXXXXXXX DATA SEQUENCE XXXXXVVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIK 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N 1.920 121.847 119.914 0.022 0.000 2.775 2 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 2 V C -1.888 174.222 176.094 0.026 0.000 1.226 2 V CA -0.569 61.751 62.300 0.033 0.000 0.934 2 V CB 1.902 33.747 31.823 0.037 0.000 1.056 2 V HN 0.204 nan 8.190 nan 0.000 0.436 3 I N 7.687 128.281 120.570 0.039 0.000 2.287 3 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 3 I C 0.193 176.340 176.117 0.049 0.000 1.069 3 I CA -0.210 61.111 61.300 0.037 0.000 1.237 3 I CB 1.359 39.383 38.000 0.040 0.000 1.418 3 I HN 0.335 nan 8.210 nan 0.000 0.481 4 V N 7.704 127.631 119.914 0.021 0.000 2.385 4 V HA 0.342 4.462 4.120 -0.000 0.000 0.269 4 V C 0.387 176.517 176.094 0.061 0.000 1.043 4 V CA -0.423 61.889 62.300 0.020 0.000 0.906 4 V CB 0.727 32.495 31.823 -0.091 0.000 0.995 4 V HN 0.414 nan 8.190 nan 0.000 0.467 5 I N 4.766 125.410 120.570 0.124 0.000 2.307 5 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 5 I C 0.267 176.545 176.117 0.269 0.000 1.021 5 I CA -0.251 61.150 61.300 0.168 0.000 1.224 5 I CB 0.971 39.088 38.000 0.195 0.000 1.376 5 I HN 0.509 nan 8.210 nan 0.000 0.470 6 N N 5.049 123.872 118.700 0.205 0.000 2.458 6 N HA 0.099 4.839 4.740 -0.000 0.000 0.270 6 N C 0.189 175.903 175.510 0.341 0.000 1.102 6 N CA 0.194 53.380 53.050 0.227 0.000 0.967 6 N CB 0.645 39.212 38.487 0.134 0.000 1.078 6 N HN 0.299 nan 8.380 nan 0.000 0.471 7 Y N 3.262 123.585 120.300 0.038 0.000 2.490 7 Y HA 0.135 4.685 4.550 -0.000 0.000 0.285 7 Y C 1.475 177.427 175.900 0.086 0.000 1.117 7 Y CA 0.107 58.255 58.100 0.081 0.000 1.262 7 Y CB -0.157 38.314 38.460 0.019 0.000 1.043 7 Y HN 0.574 nan 8.280 nan 0.000 0.553 8 K N -0.646 119.816 120.400 0.103 0.000 1.692 8 K HA -0.307 4.013 4.320 -0.000 0.000 0.132 8 K C 0.639 177.158 176.600 -0.134 0.000 1.028 8 K CA 2.328 58.549 56.287 -0.110 0.000 0.304 8 K CB -1.663 30.686 32.500 -0.251 0.000 0.686 8 K HN 0.365 nan 8.250 nan 0.000 0.815 9 T N -2.121 112.258 114.554 -0.291 0.000 3.516 9 T HA 0.369 4.719 4.350 -0.000 0.000 0.300 9 T C -0.300 174.275 174.700 -0.208 0.000 0.995 9 T CA -0.548 61.433 62.100 -0.198 0.000 0.982 9 T CB -0.319 68.441 68.868 -0.180 0.000 1.199 9 T HN 0.315 nan 8.240 nan 0.000 0.481 10 Y N 1.801 122.092 120.300 -0.015 0.000 2.326 10 Y HA 0.324 4.873 4.550 -0.000 0.000 0.333 10 Y C 1.552 177.439 175.900 -0.021 0.000 1.240 10 Y CA -0.693 57.390 58.100 -0.028 0.000 1.365 10 Y CB 0.497 38.923 38.460 -0.056 0.000 1.289 10 Y HN 0.063 nan 8.280 nan 0.000 0.548 11 N N 0.641 119.431 118.700 0.150 0.000 2.409 11 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 11 N C 0.581 176.124 175.510 0.055 0.000 1.032 11 N CA 0.720 53.816 53.050 0.077 0.000 0.898 11 N CB -0.042 38.478 38.487 0.055 0.000 0.971 11 N HN 0.597 nan 8.380 nan 0.000 0.441 12 E N -0.450 119.778 120.200 0.045 0.000 2.485 12 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 12 E C 0.354 176.924 176.600 -0.051 0.000 1.098 12 E CA 0.226 56.613 56.400 -0.021 0.000 0.878 12 E CB -0.003 29.651 29.700 -0.076 0.000 0.939 12 E HN 0.377 nan 8.360 nan 0.000 0.503 13 S N -0.917 114.784 115.700 0.002 0.000 3.009 13 S HA 0.230 4.700 4.470 -0.000 0.000 0.254 13 S C 0.173 174.855 174.600 0.137 0.000 1.004 13 S CA -0.598 57.606 58.200 0.008 0.000 1.119 13 S CB 0.289 63.440 63.200 -0.082 0.000 1.075 13 S HN -0.046 nan 8.310 nan 0.000 0.618 14 I N 3.271 123.893 120.570 0.087 0.000 2.371 14 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 14 I C 1.654 177.815 176.117 0.073 0.000 1.028 14 I CA 1.042 62.391 61.300 0.082 0.000 1.345 14 I CB -0.240 37.793 38.000 0.056 0.000 1.407 14 I HN 0.533 nan 8.210 nan 0.000 0.501 15 G N 7.169 116.013 108.800 0.074 0.000 2.629 15 G HA2 -0.429 3.530 3.960 -0.000 0.000 0.313 15 G HA3 -0.429 3.530 3.960 -0.000 0.000 0.313 15 G C 0.978 175.916 174.900 0.063 0.000 1.217 15 G CA 0.936 46.072 45.100 0.059 0.000 0.994 15 G HN 0.569 nan 8.290 nan 0.000 0.549 16 N N 0.438 119.166 118.700 0.046 0.000 2.205 16 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 16 N C 2.270 177.808 175.510 0.047 0.000 1.015 16 N CA 1.673 54.749 53.050 0.042 0.000 0.862 16 N CB -0.205 38.299 38.487 0.029 0.000 0.986 16 N HN 0.547 nan 8.380 nan 0.000 0.429 17 R N -0.201 120.326 120.500 0.044 0.000 2.080 17 R HA -0.025 4.315 4.340 -0.000 0.000 0.236 17 R C 2.257 178.588 176.300 0.051 0.000 1.137 17 R CA 1.580 57.699 56.100 0.031 0.000 0.943 17 R CB -0.698 29.613 30.300 0.019 0.000 0.846 17 R HN 0.297 nan 8.270 nan 0.000 0.431 18 G N 0.165 109.035 108.800 0.116 0.000 2.471 18 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 18 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 18 G C 1.345 176.416 174.900 0.286 0.000 1.125 18 G CA 0.180 45.454 45.100 0.289 0.000 0.775 18 G HN 0.238 nan 8.290 nan 0.000 0.548 19 L N -0.178 121.133 121.223 0.146 0.000 2.109 19 L HA 0.060 4.399 4.340 -0.000 0.000 0.207 19 L C 2.666 179.584 176.870 0.080 0.000 1.086 19 L CA 0.909 55.807 54.840 0.098 0.000 0.760 19 L CB -0.067 42.027 42.059 0.058 0.000 0.910 19 L HN 0.108 nan 8.230 nan 0.000 0.437 20 E N 0.168 120.406 120.200 0.062 0.000 2.150 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 20 E C 2.193 178.816 176.600 0.039 0.000 0.985 20 E CA 1.064 57.487 56.400 0.038 0.000 0.814 20 E CB 0.035 29.746 29.700 0.019 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.559 121.160 120.570 0.051 0.000 2.546 21 I HA -0.144 4.025 4.170 -0.000 0.000 0.255 21 I C 2.347 178.526 176.117 0.104 0.000 1.163 21 I CA 0.691 62.013 61.300 0.036 0.000 1.457 21 I CB -0.523 37.442 38.000 -0.059 0.000 1.092 21 I HN -0.046 nan 8.210 nan 0.000 0.434 22 A N 2.450 125.361 122.820 0.152 0.000 1.872 22 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 22 A C 2.333 179.959 177.584 0.070 0.000 1.187 22 A CA 1.398 53.513 52.037 0.130 0.000 0.614 22 A CB -0.429 18.634 19.000 0.105 0.000 0.826 22 A HN 0.452 nan 8.150 nan 0.000 0.442 23 K N -0.513 119.918 120.400 0.052 0.000 2.283 23 K HA 0.020 4.339 4.320 -0.000 0.000 0.202 23 K C 1.508 178.125 176.600 0.028 0.000 1.048 23 K CA 1.002 57.309 56.287 0.033 0.000 0.948 23 K CB -0.273 32.242 32.500 0.026 0.000 0.742 23 K HN 0.352 nan 8.250 nan 0.000 0.458 24 I N 2.040 122.628 120.570 0.030 0.000 2.353 24 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 24 I C 2.510 178.641 176.117 0.023 0.000 1.119 24 I CA 1.061 62.372 61.300 0.020 0.000 1.417 24 I CB -1.116 36.890 38.000 0.011 0.000 1.078 24 I HN 0.192 nan 8.210 nan 0.000 0.421 25 A N 0.004 122.846 122.820 0.037 0.000 2.014 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 25 A C 2.314 179.919 177.584 0.036 0.000 1.163 25 A CA 1.166 53.228 52.037 0.041 0.000 0.652 25 A CB -0.474 18.566 19.000 0.066 0.000 0.808 25 A HN 0.467 nan 8.150 nan 0.000 0.449 26 E N 0.076 120.296 120.200 0.033 0.000 2.107 26 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 26 E C 2.006 178.617 176.600 0.019 0.000 0.982 26 E CA 1.260 57.675 56.400 0.025 0.000 0.809 26 E CB -0.100 29.613 29.700 0.022 0.000 0.756 26 E HN 0.631 nan 8.360 nan 0.000 0.459 27 K N 0.562 120.973 120.400 0.017 0.000 2.026 27 K HA -0.123 4.196 4.320 -0.000 0.000 0.208 27 K C 2.121 178.728 176.600 0.012 0.000 1.048 27 K CA 1.612 57.907 56.287 0.012 0.000 0.929 27 K CB -0.080 32.426 32.500 0.011 0.000 0.713 27 K HN 0.180 nan 8.250 nan 0.000 0.439 28 V N -1.204 118.717 119.914 0.013 0.000 3.217 28 V HA -0.045 4.075 4.120 -0.000 0.000 0.264 28 V C 1.954 178.056 176.094 0.014 0.000 1.135 28 V CA 1.756 64.062 62.300 0.011 0.000 1.142 28 V CB 0.009 31.838 31.823 0.011 0.000 0.754 28 V HN 0.312 nan 8.190 nan 0.000 0.484 29 S N -0.031 115.679 115.700 0.017 0.000 2.395 29 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 29 S C 1.985 176.593 174.600 0.014 0.000 1.027 29 S CA 1.265 59.476 58.200 0.019 0.000 0.965 29 S CB -0.332 62.882 63.200 0.023 0.000 0.812 29 S HN 0.706 nan 8.310 nan 0.000 0.482 30 E N 0.306 120.513 120.200 0.012 0.000 2.478 30 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 30 E C 1.563 178.168 176.600 0.008 0.000 1.045 30 E CA 0.266 56.672 56.400 0.009 0.000 0.868 30 E CB 0.160 29.865 29.700 0.008 0.000 0.885 30 E HN 0.553 nan 8.360 nan 0.000 0.505 31 E N -0.264 119.941 120.200 0.008 0.000 2.079 31 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 31 E C 2.050 178.654 176.600 0.006 0.000 0.961 31 E CA 0.988 57.392 56.400 0.007 0.000 0.823 31 E CB 0.101 29.805 29.700 0.006 0.000 0.789 31 E HN 0.159 nan 8.360 nan 0.000 0.459 32 S N -1.115 114.590 115.700 0.008 0.000 2.421 32 S HA 0.172 4.642 4.470 -0.000 0.000 0.224 32 S C 1.685 176.290 174.600 0.008 0.000 1.035 32 S CA 0.931 59.136 58.200 0.007 0.000 0.953 32 S CB 0.662 63.867 63.200 0.008 0.000 0.810 32 S HN 0.317 nan 8.310 nan 0.000 0.497 33 G N 0.540 109.346 108.800 0.010 0.000 2.184 33 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.206 33 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.206 33 G C -0.196 174.712 174.900 0.014 0.000 0.995 33 G CA -0.107 45.000 45.100 0.011 0.000 0.651 33 G HN 0.464 nan 8.290 nan 0.000 0.511 34 I N 2.520 123.099 120.570 0.015 0.000 2.441 34 I HA 0.359 4.528 4.170 -0.000 0.000 0.287 34 I C 1.042 177.174 176.117 0.024 0.000 1.049 34 I CA 0.033 61.344 61.300 0.018 0.000 1.381 34 I CB 1.283 39.293 38.000 0.017 0.000 1.409 34 I HN 0.018 nan 8.210 nan 0.000 0.523 35 T N 7.271 121.842 114.554 0.029 0.000 2.784 35 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 35 T C 0.092 174.823 174.700 0.050 0.000 0.942 35 T CA 0.065 62.189 62.100 0.040 0.000 1.161 35 T CB -0.256 68.639 68.868 0.046 0.000 0.885 35 T HN 0.164 nan 8.240 nan 0.000 0.534 36 I N 3.734 124.337 120.570 0.055 0.000 2.382 36 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 36 I C 0.808 176.982 176.117 0.095 0.000 1.007 36 I CA -0.714 60.626 61.300 0.067 0.000 1.142 36 I CB 0.675 38.709 38.000 0.056 0.000 1.289 36 I HN 0.624 nan 8.210 nan 0.000 0.453 37 G N 5.109 113.992 108.800 0.137 0.000 2.509 37 G HA2 0.754 4.714 3.960 -0.000 0.000 0.328 37 G HA3 0.754 4.714 3.960 -0.000 0.000 0.328 37 G C -0.548 174.469 174.900 0.195 0.000 1.194 37 G CA -0.526 44.701 45.100 0.211 0.000 0.967 37 G HN 0.536 nan 8.290 nan 0.000 0.488 38 V N -3.069 116.960 119.914 0.192 0.000 3.040 38 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 38 V C -0.139 175.981 176.094 0.043 0.000 1.115 38 V CA -0.966 61.403 62.300 0.116 0.000 0.998 38 V CB 1.750 33.580 31.823 0.012 0.000 1.042 38 V HN 1.500 nan 8.190 nan 0.000 0.433 39 A N 3.319 126.096 122.820 -0.071 0.000 2.978 39 A HA 0.865 5.184 4.320 -0.000 0.000 0.341 39 A C -2.692 174.680 177.584 -0.354 0.000 1.105 39 A CA -1.614 50.362 52.037 -0.101 0.000 0.819 39 A CB 0.085 19.093 19.000 0.014 0.000 1.080 39 A HN 0.726 nan 8.150 nan 0.000 0.476 40 P HA 0.209 nan 4.420 nan 0.000 0.275 40 P C -0.045 177.046 177.300 -0.348 0.000 1.266 40 P CA -0.266 62.447 63.100 -0.645 0.000 0.793 40 P CB 0.510 31.869 31.700 -0.569 0.000 1.074 41 Q N -0.482 119.183 119.800 -0.226 0.000 2.368 41 Q HA 0.165 4.505 4.340 -0.000 0.000 0.237 41 Q C 0.863 176.713 176.000 -0.250 0.000 0.987 41 Q CA -0.021 55.615 55.803 -0.277 0.000 0.896 41 Q CB 0.029 28.717 28.738 -0.083 0.000 1.241 41 Q HN 0.370 nan 8.270 nan 0.000 0.485 42 F N 0.162 120.113 119.950 0.001 0.000 2.147 42 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 42 F C 2.013 177.812 175.800 -0.002 0.000 1.084 42 F CA 1.157 59.157 58.000 0.001 0.000 1.268 42 F CB -0.495 38.512 39.000 0.012 0.000 1.009 42 F HN 0.450 nan 8.300 nan 0.000 0.486 43 V N -3.195 116.817 119.914 0.164 0.000 3.041 43 V HA -0.073 4.047 4.120 -0.000 0.000 0.260 43 V C 0.931 177.055 176.094 0.050 0.000 1.105 43 V CA 1.587 63.946 62.300 0.098 0.000 1.125 43 V CB -0.447 31.427 31.823 0.085 0.000 0.730 43 V HN 0.151 nan 8.190 nan 0.000 0.479 44 D N -0.102 120.310 120.400 0.020 0.000 2.379 44 D HA 0.254 4.894 4.640 -0.000 0.000 0.208 44 D C 1.947 178.225 176.300 -0.038 0.000 1.065 44 D CA 0.203 54.200 54.000 -0.004 0.000 0.848 44 D CB 0.402 41.200 40.800 -0.002 0.000 0.949 44 D HN 0.394 nan 8.370 nan 0.000 0.509 45 L N 0.346 121.545 121.223 -0.040 0.000 1.971 45 L HA -0.235 4.104 4.340 -0.000 0.000 0.215 45 L C 2.546 179.392 176.870 -0.040 0.000 1.072 45 L CA 1.322 56.129 54.840 -0.056 0.000 0.758 45 L CB -0.274 41.776 42.059 -0.014 0.000 0.889 45 L HN -0.036 nan 8.230 nan 0.000 0.433 46 R N -0.278 120.214 120.500 -0.012 0.000 2.105 46 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 46 R C 2.313 178.606 176.300 -0.012 0.000 1.135 46 R CA 1.649 57.744 56.100 -0.009 0.000 0.967 46 R CB -0.323 29.980 30.300 0.006 0.000 0.861 46 R HN 0.311 nan 8.270 nan 0.000 0.442 47 M N -0.411 119.184 119.600 -0.009 0.000 2.175 47 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 47 M C 1.044 177.338 176.300 -0.010 0.000 1.063 47 M CA 1.537 56.835 55.300 -0.004 0.000 1.119 47 M CB 0.100 32.704 32.600 0.007 0.000 1.377 47 M HN 0.120 nan 8.290 nan 0.000 0.415 48 I N -0.294 120.260 120.570 -0.027 0.000 2.406 48 I HA -0.129 4.041 4.170 -0.000 0.000 0.249 48 I C 2.361 178.455 176.117 -0.037 0.000 1.122 48 I CA 0.833 62.113 61.300 -0.034 0.000 1.431 48 I CB -1.469 36.487 38.000 -0.073 0.000 1.087 48 I HN 0.163 nan 8.210 nan 0.000 0.424 49 V N 1.296 121.183 119.914 -0.046 0.000 2.427 49 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 49 V C 2.342 178.417 176.094 -0.031 0.000 1.051 49 V CA 1.573 63.845 62.300 -0.047 0.000 1.048 49 V CB -0.737 31.055 31.823 -0.052 0.000 0.666 49 V HN 0.428 nan 8.190 nan 0.000 0.456 50 E N 0.176 120.363 120.200 -0.022 0.000 2.216 50 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 50 E C 1.730 178.324 176.600 -0.010 0.000 0.988 50 E CA 0.899 57.291 56.400 -0.014 0.000 0.834 50 E CB -0.075 29.619 29.700 -0.009 0.000 0.772 50 E HN 0.616 nan 8.360 nan 0.000 0.479 51 N N 0.149 118.845 118.700 -0.008 0.000 2.482 51 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 51 N C 0.193 175.701 175.510 -0.002 0.000 1.039 51 N CA 0.382 53.431 53.050 -0.002 0.000 0.884 51 N CB 0.995 39.483 38.487 0.003 0.000 1.113 51 N HN -0.087 nan 8.380 nan 0.000 0.440 52 V N 1.944 121.855 119.914 -0.005 0.000 2.547 52 V HA 0.260 4.379 4.120 -0.000 0.000 0.299 52 V C 0.021 176.108 176.094 -0.012 0.000 1.040 52 V CA -0.894 61.405 62.300 -0.003 0.000 0.913 52 V CB 1.801 33.627 31.823 0.005 0.000 0.992 52 V HN 0.077 nan 8.190 nan 0.000 0.449 53 N N 3.468 122.163 118.700 -0.007 0.000 3.301 53 N HA 0.491 5.231 4.740 -0.000 0.000 0.289 53 N C -0.920 174.583 175.510 -0.011 0.000 1.343 53 N CA -0.346 52.697 53.050 -0.013 0.000 1.136 53 N CB -0.277 38.206 38.487 -0.008 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.649 117.909 120.570 -0.020 0.000 2.994 54 I HA 0.650 4.819 4.170 -0.000 0.000 0.306 54 I C -2.820 173.266 176.117 -0.052 0.000 1.195 54 I CA -2.883 58.409 61.300 -0.014 0.000 1.001 54 I CB 1.001 39.009 38.000 0.013 0.000 1.244 54 I HN -0.045 nan 8.210 nan 0.000 0.437 55 P HA 0.208 nan 4.420 nan 0.000 0.261 55 P C -0.879 176.266 177.300 -0.258 0.000 1.203 55 P CA 0.114 63.106 63.100 -0.180 0.000 0.767 55 P CB 0.379 32.060 31.700 -0.032 0.000 0.785 56 V N 6.049 125.728 119.914 -0.392 0.000 2.398 56 V HA 0.345 4.465 4.120 -0.000 0.000 0.286 56 V C -0.361 175.462 176.094 -0.451 0.000 1.026 56 V CA -0.388 61.734 62.300 -0.297 0.000 0.868 56 V CB 0.442 32.150 31.823 -0.192 0.000 0.982 56 V HN 0.395 nan 8.190 nan 0.000 0.443 57 Y N 2.103 122.353 120.300 -0.083 0.000 2.468 57 Y HA 0.758 5.307 4.550 -0.000 0.000 0.342 57 Y C 0.530 176.375 175.900 -0.091 0.000 1.021 57 Y CA -0.770 57.293 58.100 -0.061 0.000 1.079 57 Y CB 1.752 40.190 38.460 -0.036 0.000 1.226 57 Y HN 0.707 nan 8.280 nan 0.000 0.460 58 A N 1.418 124.300 122.820 0.104 0.000 2.322 58 A HA 0.267 4.586 4.320 -0.000 0.000 0.269 58 A C 0.523 178.109 177.584 0.005 0.000 1.094 58 A CA -0.513 51.540 52.037 0.027 0.000 0.807 58 A CB 0.566 19.645 19.000 0.132 0.000 1.047 58 A HN 0.971 nan 8.150 nan 0.000 0.487 59 Q N -0.726 118.967 119.800 -0.179 0.000 2.424 59 Q HA 0.081 4.421 4.340 -0.000 0.000 0.204 59 Q C -0.327 175.778 176.000 0.176 0.000 0.933 59 Q CA 0.897 56.630 55.803 -0.116 0.000 0.929 59 Q CB 0.146 28.672 28.738 -0.353 0.000 1.037 59 Q HN 0.812 nan 8.270 nan 0.000 0.511 60 H N -1.388 117.830 119.070 0.246 0.000 3.020 60 H HA 0.396 4.951 4.556 -0.000 0.000 0.303 60 H C -2.026 173.484 175.328 0.303 0.000 1.332 60 H CA -0.637 55.593 56.048 0.304 0.000 1.282 60 H CB 0.755 30.730 29.762 0.355 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.633 123.765 120.570 -0.731 0.000 2.534 61 I HA 0.178 4.348 4.170 -0.000 0.000 0.286 61 I C -0.836 174.888 176.117 -0.654 0.000 1.094 61 I CA -0.803 60.190 61.300 -0.511 0.000 1.055 61 I CB 1.744 39.642 38.000 -0.171 0.000 1.225 61 I HN 0.549 nan 8.210 nan 0.000 0.435 62 D N 4.159 124.294 120.400 -0.442 0.000 2.372 62 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 62 D C 0.166 176.403 176.300 -0.105 0.000 1.121 62 D CA 0.185 54.102 54.000 -0.140 0.000 0.898 62 D CB 1.070 41.907 40.800 0.061 0.000 1.202 62 D HN 0.374 nan 8.370 nan 0.000 0.428 63 N N 2.252 120.919 118.700 -0.055 0.000 2.739 63 N HA 0.172 4.912 4.740 -0.000 0.000 0.266 63 N C -0.874 174.558 175.510 -0.131 0.000 1.168 63 N CA -0.165 52.844 53.050 -0.068 0.000 1.055 63 N CB -0.637 37.833 38.487 -0.028 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.430 119.034 120.570 -0.176 0.000 2.894 64 I HA 0.580 4.749 4.170 -0.000 0.000 0.302 64 I C -0.948 175.082 176.117 -0.144 0.000 1.188 64 I CA -1.160 59.956 61.300 -0.306 0.000 1.014 64 I CB 2.030 39.626 38.000 -0.672 0.000 1.242 64 I HN -0.042 nan 8.210 nan 0.000 0.430 65 N N 3.035 121.700 118.700 -0.058 0.000 2.443 65 N HA 0.453 5.192 4.740 -0.000 0.000 0.295 65 N C -2.619 172.944 175.510 0.087 0.000 1.076 65 N CA -1.392 51.671 53.050 0.022 0.000 0.919 65 N CB 1.407 39.916 38.487 0.036 0.000 1.176 65 N HN 0.433 nan 8.380 nan 0.000 0.487 66 P HA 0.039 nan 4.420 nan 0.000 0.255 66 P C 0.213 177.544 177.300 0.051 0.000 1.173 66 P CA 0.564 63.697 63.100 0.054 0.000 0.780 66 P CB 0.103 31.817 31.700 0.023 0.000 0.758 67 G N 1.479 110.313 108.800 0.056 0.000 2.725 67 G HA2 0.151 4.111 3.960 -0.000 0.000 0.098 67 G HA3 0.151 4.111 3.960 -0.000 0.000 0.098 67 G C -1.022 173.789 174.900 -0.147 0.000 1.188 67 G CA -0.373 44.697 45.100 -0.050 0.000 1.237 67 G HN 0.189 nan 8.290 nan 0.000 0.596 68 S N 1.786 117.269 115.700 -0.362 0.000 2.835 68 S HA 0.559 5.029 4.470 -0.000 0.000 0.286 68 S C -1.060 173.141 174.600 -0.666 0.000 1.194 68 S CA -0.360 57.615 58.200 -0.375 0.000 1.031 68 S CB -0.206 62.827 63.200 -0.279 0.000 1.216 68 S HN 0.447 nan 8.310 nan 0.000 0.502 69 H N 1.617 120.631 119.070 -0.094 0.000 2.808 69 H HA 0.184 4.740 4.556 -0.000 0.000 0.268 69 H C -0.473 174.869 175.328 0.023 0.000 1.306 69 H CA -0.505 55.437 56.048 -0.177 0.000 1.565 69 H CB 0.472 30.020 29.762 -0.356 0.000 1.632 69 H HN 0.295 nan 8.280 nan 0.000 0.525 70 T N 0.647 115.297 114.554 0.161 0.000 2.870 70 T HA 0.291 4.641 4.350 -0.000 0.000 0.300 70 T C 1.331 176.180 174.700 0.248 0.000 0.989 70 T CA 0.837 63.032 62.100 0.158 0.000 1.139 70 T CB 0.792 69.709 68.868 0.082 0.000 0.920 70 T HN 0.858 nan 8.240 nan 0.000 0.537 71 G N 2.294 111.168 108.800 0.124 0.000 2.143 71 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 71 G C -0.167 174.663 174.900 -0.116 0.000 0.991 71 G CA -0.007 45.093 45.100 -0.000 0.000 0.689 71 G HN 0.846 nan 8.290 nan 0.000 0.522 72 H N -1.330 117.715 119.070 -0.043 0.000 2.616 72 H HA 0.699 5.255 4.556 -0.000 0.000 0.353 72 H C -0.037 175.209 175.328 -0.137 0.000 1.170 72 H CA -0.946 55.057 56.048 -0.075 0.000 1.212 72 H CB 1.151 30.886 29.762 -0.044 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.506 123.024 120.570 -0.087 0.000 2.301 73 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 73 I C -0.548 175.515 176.117 -0.091 0.000 1.046 73 I CA -0.063 61.127 61.300 -0.182 0.000 1.282 73 I CB 0.374 38.169 38.000 -0.341 0.000 1.409 73 I HN 0.278 nan 8.210 nan 0.000 0.484 74 L N 6.805 127.997 121.223 -0.051 0.000 2.305 74 L HA 0.425 4.764 4.340 -0.000 0.000 0.281 74 L C 1.346 178.198 176.870 -0.029 0.000 1.085 74 L CA -0.008 54.813 54.840 -0.032 0.000 0.813 74 L CB 1.479 43.535 42.059 -0.004 0.000 1.157 74 L HN 0.768 nan 8.230 nan 0.000 0.436 75 A N 4.393 127.193 122.820 -0.033 0.000 1.883 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 75 A C 1.668 179.247 177.584 -0.007 0.000 1.186 75 A CA 1.779 53.803 52.037 -0.021 0.000 0.624 75 A CB -0.278 18.708 19.000 -0.024 0.000 0.822 75 A HN 0.873 nan 8.150 nan 0.000 0.444 76 E N -0.172 120.024 120.200 -0.006 0.000 2.338 76 E HA 0.079 4.429 4.350 -0.000 0.000 0.197 76 E C 1.984 178.585 176.600 0.002 0.000 1.007 76 E CA 0.922 57.322 56.400 -0.002 0.000 0.849 76 E CB -0.301 29.398 29.700 -0.001 0.000 0.774 76 E HN 0.618 nan 8.360 nan 0.000 0.506 77 A N 0.418 123.240 122.820 0.003 0.000 1.970 77 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 77 A C 1.797 179.392 177.584 0.017 0.000 1.170 77 A CA 0.668 52.711 52.037 0.009 0.000 0.645 77 A CB -0.137 18.868 19.000 0.007 0.000 0.816 77 A HN 0.103 nan 8.150 nan 0.000 0.447 78 I N 0.205 120.788 120.570 0.021 0.000 2.252 78 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 78 I C 2.223 178.345 176.117 0.010 0.000 1.102 78 I CA 1.255 62.574 61.300 0.032 0.000 1.385 78 I CB -1.035 36.990 38.000 0.042 0.000 1.064 78 I HN 0.251 nan 8.210 nan 0.000 0.414 79 K N 0.579 120.980 120.400 0.002 0.000 2.211 79 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 79 K C 1.533 178.127 176.600 -0.009 0.000 1.050 79 K CA 1.271 57.553 56.287 -0.008 0.000 0.945 79 K CB -0.136 32.361 32.500 -0.006 0.000 0.732 79 K HN 0.256 nan 8.250 nan 0.000 0.451 80 D N -0.335 120.064 120.400 -0.003 0.000 2.219 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 80 D C 1.529 177.826 176.300 -0.005 0.000 0.970 80 D CA 0.817 54.815 54.000 -0.003 0.000 0.851 80 D CB 0.141 40.942 40.800 0.002 0.000 0.943 80 D HN 0.189 nan 8.370 nan 0.000 0.488 81 C N -0.908 118.389 119.300 -0.005 0.000 2.464 81 C HA 0.384 4.844 4.460 -0.000 0.000 0.278 81 C C 1.968 176.943 174.990 -0.024 0.000 1.375 81 C CA 0.653 59.665 59.018 -0.009 0.000 1.761 81 C CB -0.792 26.946 27.740 -0.003 0.000 1.944 81 C HN 0.611 nan 8.230 nan 0.000 0.509 82 G N -1.056 107.725 108.800 -0.032 0.000 2.138 82 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 82 G C -0.030 174.826 174.900 -0.074 0.000 0.998 82 G CA -0.105 44.968 45.100 -0.045 0.000 0.668 82 G HN 0.483 nan 8.290 nan 0.000 0.516 83 C N 0.253 119.506 119.300 -0.078 0.000 2.652 83 C HA 0.467 4.926 4.460 -0.000 0.000 0.412 83 C C 2.003 176.895 174.990 -0.164 0.000 1.294 83 C CA 0.244 59.184 59.018 -0.131 0.000 2.127 83 C CB 1.335 29.019 27.740 -0.093 0.000 2.691 83 C HN 0.533 nan 8.230 nan 0.000 0.615 84 K N 0.850 121.064 120.400 -0.309 0.000 2.062 84 K HA 0.197 4.517 4.320 -0.000 0.000 0.205 84 K C 1.125 177.604 176.600 -0.202 0.000 1.051 84 K CA 1.535 57.623 56.287 -0.331 0.000 0.941 84 K CB -0.194 31.937 32.500 -0.615 0.000 0.719 84 K HN 0.995 nan 8.250 nan 0.000 0.440 85 G N -2.588 106.096 108.800 -0.194 0.000 2.635 85 G HA2 0.374 4.334 3.960 -0.000 0.000 0.194 85 G HA3 0.374 4.334 3.960 -0.000 0.000 0.194 85 G C -1.187 173.862 174.900 0.249 0.000 1.198 85 G CA 0.122 45.316 45.100 0.157 0.000 0.972 85 G HN 0.043 nan 8.290 nan 0.000 0.520 86 T N -1.165 113.583 114.554 0.323 0.000 2.830 86 T HA 0.537 4.887 4.350 -0.000 0.000 0.322 86 T C -2.058 172.719 174.700 0.128 0.000 1.501 86 T CA -0.377 61.847 62.100 0.206 0.000 1.036 86 T CB 1.490 70.431 68.868 0.121 0.000 1.379 86 T HN 0.462 nan 8.240 nan 0.000 0.493 87 L N 4.330 125.613 121.223 0.100 0.000 2.295 87 L HA 0.767 5.107 4.340 -0.000 0.000 0.285 87 L C -0.077 176.870 176.870 0.128 0.000 1.035 87 L CA -0.475 54.409 54.840 0.074 0.000 0.806 87 L CB 1.378 43.475 42.059 0.064 0.000 1.214 87 L HN 0.622 nan 8.230 nan 0.000 0.426 88 I N -0.631 120.010 120.570 0.120 0.000 2.969 88 I HA 0.459 4.628 4.170 -0.000 0.000 0.307 88 I C 0.174 176.371 176.117 0.134 0.000 1.149 88 I CA -0.977 60.417 61.300 0.156 0.000 1.008 88 I CB 1.985 40.051 38.000 0.111 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.286 121.076 118.700 0.150 0.000 2.740 89 N HA -0.227 4.513 4.740 -0.000 0.000 0.248 89 N C -0.432 175.130 175.510 0.087 0.000 1.062 89 N CA 0.357 53.466 53.050 0.098 0.000 0.704 89 N CB -0.727 37.794 38.487 0.057 0.000 0.968 89 N HN 0.844 nan 8.380 nan 0.000 0.547 90 H N 0.729 119.819 119.070 0.033 0.000 2.615 90 H HA 0.111 4.667 4.556 -0.000 0.000 0.363 90 H C 1.558 176.889 175.328 0.004 0.000 1.148 90 H CA 1.188 57.246 56.048 0.016 0.000 1.401 90 H CB 1.283 31.055 29.762 0.017 0.000 1.461 90 H HN 0.372 nan 8.280 nan 0.000 0.588 91 S N 2.411 118.011 115.700 -0.167 0.000 2.440 91 S HA -0.173 4.296 4.470 -0.000 0.000 0.240 91 S C 1.316 176.011 174.600 0.158 0.000 1.014 91 S CA 1.633 59.828 58.200 -0.008 0.000 0.980 91 S CB -0.098 63.043 63.200 -0.098 0.000 0.775 91 S HN 0.736 nan 8.310 nan 0.000 0.499 92 E N 0.948 121.390 120.200 0.402 0.000 2.400 92 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 92 E C 0.618 177.252 176.600 0.056 0.000 1.012 92 E CA 0.429 56.925 56.400 0.159 0.000 0.875 92 E CB 0.248 29.977 29.700 0.049 0.000 0.859 92 E HN 0.711 nan 8.360 nan 0.000 0.498 93 K N 0.802 121.251 120.400 0.081 0.000 2.896 93 K HA 0.237 4.557 4.320 -0.000 0.000 0.228 93 K C -1.288 175.323 176.600 0.019 0.000 1.151 93 K CA -0.363 55.916 56.287 -0.013 0.000 1.035 93 K CB 0.586 33.023 32.500 -0.106 0.000 1.263 93 K HN -0.206 nan 8.250 nan 0.000 0.574 94 R N 3.011 123.523 120.500 0.020 0.000 2.357 94 R HA 0.422 4.762 4.340 -0.000 0.000 0.296 94 R C 0.065 176.381 176.300 0.027 0.000 1.052 94 R CA -0.258 55.861 56.100 0.031 0.000 0.988 94 R CB 1.162 31.474 30.300 0.021 0.000 1.025 94 R HN 0.457 nan 8.270 nan 0.000 0.469 95 M N 2.055 121.686 119.600 0.053 0.000 2.792 95 M HA 0.404 4.884 4.480 -0.000 0.000 0.294 95 M C -0.109 176.218 176.300 0.045 0.000 1.215 95 M CA -0.941 54.397 55.300 0.064 0.000 0.883 95 M CB 1.002 33.670 32.600 0.113 0.000 1.620 95 M HN 0.260 nan 8.290 nan 0.000 0.511 96 L N 0.789 122.038 121.223 0.044 0.000 2.466 96 L HA 0.151 4.491 4.340 -0.000 0.000 0.257 96 L C 1.318 178.205 176.870 0.029 0.000 1.189 96 L CA -0.237 54.622 54.840 0.031 0.000 0.813 96 L CB 0.309 42.385 42.059 0.028 0.000 1.118 96 L HN 0.705 nan 8.230 nan 0.000 0.471 97 L N 1.288 122.523 121.223 0.021 0.000 2.017 97 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 97 L C 2.480 179.360 176.870 0.017 0.000 1.073 97 L CA 1.736 56.587 54.840 0.017 0.000 0.745 97 L CB -0.138 41.928 42.059 0.013 0.000 0.894 97 L HN 0.908 nan 8.230 nan 0.000 0.432 98 A N -0.843 121.986 122.820 0.015 0.000 2.067 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 98 A C 1.645 179.237 177.584 0.013 0.000 1.158 98 A CA 1.786 53.830 52.037 0.012 0.000 0.661 98 A CB -0.469 18.537 19.000 0.010 0.000 0.801 98 A HN 0.478 nan 8.150 nan 0.000 0.452 99 D N 0.092 120.504 120.400 0.020 0.000 2.123 99 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 99 D C 1.936 178.251 176.300 0.024 0.000 0.976 99 D CA 1.529 55.543 54.000 0.024 0.000 0.831 99 D CB -0.306 40.520 40.800 0.042 0.000 0.974 99 D HN 0.677 nan 8.370 nan 0.000 0.469 100 I N -1.181 119.408 120.570 0.031 0.000 2.546 100 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 100 I C 2.029 178.157 176.117 0.019 0.000 1.163 100 I CA 1.191 62.510 61.300 0.031 0.000 1.457 100 I CB -0.116 37.906 38.000 0.038 0.000 1.092 100 I HN -0.156 nan 8.210 nan 0.000 0.434 101 E N 2.249 122.458 120.200 0.015 0.000 2.106 101 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 101 E C 2.188 178.792 176.600 0.007 0.000 0.984 101 E CA 1.501 57.907 56.400 0.010 0.000 0.806 101 E CB 0.067 29.772 29.700 0.009 0.000 0.750 101 E HN 0.637 nan 8.360 nan 0.000 0.458 102 A N 0.422 123.245 122.820 0.004 0.000 1.970 102 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 102 A C 2.459 180.039 177.584 -0.006 0.000 1.170 102 A CA 0.912 52.948 52.037 -0.002 0.000 0.645 102 A CB -0.296 18.700 19.000 -0.006 0.000 0.816 102 A HN 0.165 nan 8.150 nan 0.000 0.447 103 V N -0.143 119.768 119.914 -0.005 0.000 2.358 103 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 103 V C 2.328 178.422 176.094 0.000 0.000 1.047 103 V CA 1.812 64.106 62.300 -0.010 0.000 1.035 103 V CB -0.620 31.196 31.823 -0.012 0.000 0.658 103 V HN 0.492 nan 8.190 nan 0.000 0.452 104 I N 0.600 121.175 120.570 0.008 0.000 2.286 104 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 104 I C 2.159 178.282 176.117 0.009 0.000 1.115 104 I CA 1.539 62.847 61.300 0.012 0.000 1.392 104 I CB -0.854 37.154 38.000 0.014 0.000 1.065 104 I HN 0.349 nan 8.210 nan 0.000 0.418 105 N N 0.043 118.746 118.700 0.005 0.000 2.142 105 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 105 N C 1.772 177.283 175.510 0.002 0.000 1.023 105 N CA 0.960 54.012 53.050 0.004 0.000 0.852 105 N CB -0.008 38.480 38.487 0.002 0.000 0.998 105 N HN 0.352 nan 8.380 nan 0.000 0.424 106 K N 0.409 120.808 120.400 -0.002 0.000 2.097 106 K HA -0.049 4.270 4.320 -0.000 0.000 0.206 106 K C 2.148 178.748 176.600 -0.000 0.000 1.049 106 K CA 0.924 57.209 56.287 -0.004 0.000 0.933 106 K CB -0.081 32.412 32.500 -0.012 0.000 0.717 106 K HN 0.287 nan 8.250 nan 0.000 0.442 107 C N 1.184 120.487 119.300 0.004 0.000 2.435 107 C HA -0.054 4.406 4.460 -0.000 0.000 0.279 107 C C 2.574 177.572 174.990 0.013 0.000 1.321 107 C CA 0.503 59.528 59.018 0.012 0.000 1.752 107 C CB -0.508 27.245 27.740 0.022 0.000 1.959 107 C HN 0.502 nan 8.230 nan 0.000 0.500 108 K N 1.407 121.813 120.400 0.011 0.000 2.097 108 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 108 K C 1.403 178.008 176.600 0.007 0.000 1.050 108 K CA 1.654 57.948 56.287 0.011 0.000 0.938 108 K CB -0.356 32.150 32.500 0.010 0.000 0.718 108 K HN 0.605 nan 8.250 nan 0.000 0.442 109 N N 0.011 118.714 118.700 0.005 0.000 2.467 109 N HA 0.015 4.755 4.740 -0.000 0.000 0.184 109 N C 0.986 176.497 175.510 0.002 0.000 1.106 109 N CA 0.232 53.284 53.050 0.003 0.000 0.892 109 N CB 0.242 38.730 38.487 0.001 0.000 0.969 109 N HN 0.175 nan 8.380 nan 0.000 0.454 110 L N -0.951 120.273 121.223 0.003 0.000 2.766 110 L HA 0.301 4.641 4.340 -0.000 0.000 0.242 110 L C 0.949 177.820 176.870 0.001 0.000 1.136 110 L CA -0.153 54.688 54.840 0.001 0.000 0.933 110 L CB 0.569 42.628 42.059 0.000 0.000 1.241 110 L HN 0.109 nan 8.230 nan 0.000 0.522 111 G N 1.249 110.051 108.800 0.004 0.000 2.160 111 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 111 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 111 G C -0.052 174.852 174.900 0.007 0.000 1.022 111 G CA -0.094 45.009 45.100 0.005 0.000 0.741 111 G HN 0.197 nan 8.290 nan 0.000 0.508 112 L N 0.021 121.253 121.223 0.014 0.000 2.325 112 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 112 L C 0.801 177.701 176.870 0.051 0.000 1.054 112 L CA -0.834 54.020 54.840 0.024 0.000 0.804 112 L CB 1.532 43.605 42.059 0.024 0.000 1.200 112 L HN 0.286 nan 8.230 nan 0.000 0.436 113 E N 1.217 121.470 120.200 0.087 0.000 2.331 113 E HA 0.211 4.561 4.350 -0.000 0.000 0.272 113 E C -0.873 175.809 176.600 0.137 0.000 1.036 113 E CA -0.487 55.993 56.400 0.133 0.000 0.864 113 E CB 1.092 30.937 29.700 0.241 0.000 1.035 113 E HN 0.605 nan 8.360 nan 0.000 0.408 114 T N 2.003 116.609 114.554 0.086 0.000 2.791 114 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 114 T C 0.042 174.755 174.700 0.022 0.000 0.999 114 T CA -0.729 61.406 62.100 0.058 0.000 0.952 114 T CB 0.292 69.184 68.868 0.039 0.000 0.938 114 T HN 0.342 nan 8.240 nan 0.000 0.444 115 I N 3.791 124.359 120.570 -0.004 0.000 2.557 115 I HA 0.269 4.438 4.170 -0.000 0.000 0.277 115 I C 0.130 176.238 176.117 -0.016 0.000 1.106 115 I CA -1.089 60.178 61.300 -0.055 0.000 1.180 115 I CB 1.279 39.174 38.000 -0.175 0.000 1.392 115 I HN 0.472 nan 8.210 nan 0.000 0.506 116 V N 5.822 125.736 119.914 -0.001 0.000 2.455 116 V HA 0.229 4.349 4.120 -0.000 0.000 0.273 116 V C 0.372 176.463 176.094 -0.004 0.000 1.045 116 V CA -0.155 62.152 62.300 0.012 0.000 0.976 116 V CB 0.735 32.567 31.823 0.015 0.000 0.993 116 V HN 0.766 nan 8.190 nan 0.000 0.475 117 C N 5.472 124.770 119.300 -0.002 0.000 2.605 117 C HA 0.630 5.090 4.460 -0.000 0.000 0.404 117 C C 0.691 175.651 174.990 -0.050 0.000 1.284 117 C CA -0.083 58.906 59.018 -0.049 0.000 2.199 117 C CB 0.521 28.196 27.740 -0.108 0.000 2.647 117 C HN 1.014 nan 8.230 nan 0.000 0.604 118 T N 0.181 114.697 114.554 -0.064 0.000 2.883 118 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 118 T C 0.491 175.155 174.700 -0.060 0.000 1.117 118 T CA -0.535 61.536 62.100 -0.048 0.000 1.006 118 T CB 1.054 69.903 68.868 -0.030 0.000 1.191 118 T HN 0.888 nan 8.240 nan 0.000 0.508 119 N N 1.578 120.251 118.700 -0.045 0.000 2.460 119 N HA 0.231 4.971 4.740 -0.000 0.000 0.193 119 N C 0.357 175.849 175.510 -0.029 0.000 1.080 119 N CA -0.317 52.707 53.050 -0.043 0.000 0.869 119 N CB 0.369 38.833 38.487 -0.038 0.000 1.201 119 N HN 0.419 nan 8.380 nan 0.000 0.457 120 N N -0.226 118.461 118.700 -0.022 0.000 2.457 120 N HA 0.314 5.054 4.740 -0.000 0.000 0.290 120 N C 0.542 176.043 175.510 -0.015 0.000 1.232 120 N CA -0.782 52.258 53.050 -0.016 0.000 0.852 120 N CB 2.092 40.572 38.487 -0.012 0.000 1.313 120 N HN 0.056 nan 8.380 nan 0.000 0.522 121 I N -1.177 119.386 120.570 -0.011 0.000 2.716 121 I HA 0.006 4.176 4.170 -0.000 0.000 0.259 121 I C 0.554 176.667 176.117 -0.008 0.000 1.172 121 I CA 1.319 62.613 61.300 -0.010 0.000 1.478 121 I CB -0.295 37.700 38.000 -0.008 0.000 1.104 121 I HN 0.424 nan 8.210 nan 0.000 0.439 122 N N 2.021 120.717 118.700 -0.007 0.000 2.270 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 122 N C 1.892 177.399 175.510 -0.005 0.000 1.016 122 N CA 2.185 55.232 53.050 -0.005 0.000 0.870 122 N CB -0.350 38.134 38.487 -0.004 0.000 0.979 122 N HN 0.605 nan 8.380 nan 0.000 0.431 123 T N -2.523 112.027 114.554 -0.007 0.000 3.067 123 T HA 0.152 4.502 4.350 -0.000 0.000 0.261 123 T C 2.023 176.718 174.700 -0.007 0.000 1.110 123 T CA 0.491 62.587 62.100 -0.006 0.000 1.113 123 T CB -0.008 68.855 68.868 -0.009 0.000 0.917 123 T HN -0.074 nan 8.240 nan 0.000 0.499 124 S N 2.459 118.154 115.700 -0.009 0.000 2.357 124 S HA -0.022 4.448 4.470 -0.000 0.000 0.221 124 S C 1.966 176.563 174.600 -0.006 0.000 1.031 124 S CA 1.121 59.316 58.200 -0.009 0.000 0.982 124 S CB -0.209 62.985 63.200 -0.011 0.000 0.853 124 S HN 0.838 nan 8.310 nan 0.000 0.458 125 K N 1.487 121.885 120.400 -0.005 0.000 2.486 125 K HA 0.296 4.616 4.320 -0.000 0.000 0.194 125 K C 1.805 178.404 176.600 -0.001 0.000 1.033 125 K CA 0.792 57.077 56.287 -0.003 0.000 1.004 125 K CB -0.116 32.382 32.500 -0.002 0.000 0.798 125 K HN 0.256 nan 8.250 nan 0.000 0.495 126 A N 1.543 124.362 122.820 -0.001 0.000 1.874 126 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 126 A C 2.252 179.837 177.584 0.002 0.000 1.189 126 A CA 0.910 52.947 52.037 0.000 0.000 0.615 126 A CB -0.429 18.572 19.000 0.000 0.000 0.830 126 A HN 0.116 nan 8.150 nan 0.000 0.443 127 V N 0.075 119.990 119.914 0.001 0.000 2.871 127 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 127 V C 2.846 178.942 176.094 0.003 0.000 1.082 127 V CA 1.309 63.611 62.300 0.003 0.000 1.105 127 V CB -1.094 30.730 31.823 0.003 0.000 0.713 127 V HN 0.559 nan 8.190 nan 0.000 0.473 128 A N 0.411 123.231 122.820 0.001 0.000 2.076 128 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 128 A C 2.346 179.932 177.584 0.002 0.000 1.160 128 A CA 1.832 53.870 52.037 0.001 0.000 0.653 128 A CB -0.445 18.555 19.000 -0.000 0.000 0.801 128 A HN 0.566 nan 8.150 nan 0.000 0.455 129 A N -0.933 121.889 122.820 0.003 0.000 2.016 129 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 129 A C 1.723 179.310 177.584 0.004 0.000 1.162 129 A CA 1.069 53.108 52.037 0.003 0.000 0.662 129 A CB -0.307 18.695 19.000 0.003 0.000 0.812 129 A HN 0.377 nan 8.150 nan 0.000 0.450 130 L N -0.176 121.050 121.223 0.005 0.000 2.478 130 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 130 L C 0.707 177.581 176.870 0.007 0.000 1.140 130 L CA 0.948 55.792 54.840 0.007 0.000 0.842 130 L CB -0.646 41.417 42.059 0.008 0.000 0.953 130 L HN 0.291 nan 8.230 nan 0.000 0.452 131 S N -0.531 115.173 115.700 0.006 0.000 3.766 131 S HA -0.086 4.384 4.470 -0.000 0.000 0.416 131 S C -1.927 172.679 174.600 0.009 0.000 0.902 131 S CA 0.048 58.252 58.200 0.007 0.000 1.283 131 S CB -1.431 61.773 63.200 0.007 0.000 0.891 131 S HN 0.330 nan 8.310 nan 0.000 0.556 132 P HA 0.455 nan 4.420 nan 0.000 0.297 132 P C 0.518 177.826 177.300 0.013 0.000 1.307 132 P CA -0.441 62.667 63.100 0.013 0.000 0.773 132 P CB 0.876 32.583 31.700 0.011 0.000 1.265 133 D N -1.093 119.318 120.400 0.018 0.000 2.149 133 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 133 D C 0.298 176.603 176.300 0.010 0.000 0.967 133 D CA 1.203 55.216 54.000 0.021 0.000 0.848 133 D CB 0.006 40.828 40.800 0.038 0.000 0.998 133 D HN 0.302 nan 8.370 nan 0.000 0.474 134 C N 0.196 119.496 119.300 -0.001 0.000 3.171 134 C HA 0.676 5.136 4.460 -0.000 0.000 0.308 134 C C -0.621 174.356 174.990 -0.021 0.000 1.334 134 C CA -0.993 58.016 59.018 -0.016 0.000 1.473 134 C CB 2.525 30.243 27.740 -0.036 0.000 1.866 134 C HN 0.227 nan 8.230 nan 0.000 0.465 135 I N 1.777 122.333 120.570 -0.023 0.000 2.548 135 I HA 0.647 4.816 4.170 -0.000 0.000 0.287 135 I C -0.468 175.631 176.117 -0.030 0.000 1.103 135 I CA -0.079 61.207 61.300 -0.023 0.000 1.049 135 I CB 1.237 39.228 38.000 -0.015 0.000 1.232 135 I HN 0.853 nan 8.210 nan 0.000 0.429 136 A N 7.481 130.279 122.820 -0.037 0.000 2.274 136 A HA 0.696 5.016 4.320 -0.000 0.000 0.309 136 A C -0.779 176.775 177.584 -0.051 0.000 1.226 136 A CA -0.441 51.570 52.037 -0.043 0.000 0.853 136 A CB 0.983 19.956 19.000 -0.046 0.000 1.146 136 A HN 0.487 nan 8.150 nan 0.000 0.518 137 V N 3.057 122.945 119.914 -0.043 0.000 2.481 137 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 137 V C 0.342 176.404 176.094 -0.053 0.000 1.042 137 V CA -0.408 61.865 62.300 -0.045 0.000 0.928 137 V CB 1.092 32.897 31.823 -0.030 0.000 0.986 137 V HN 1.041 nan 8.190 nan 0.000 0.462 157 V N 3.807 123.716 119.914 -0.008 0.000 0.449 157 V HA -0.315 3.804 4.120 -0.000 0.000 0.083 157 V C 1.730 177.819 176.094 -0.007 0.000 2.726 157 V CA 3.886 66.180 62.300 -0.009 0.000 3.784 157 V CB -0.902 30.916 31.823 -0.009 0.000 1.096 157 V HN 1.404 nan 8.190 nan 0.000 1.124 158 E N 0.770 120.966 120.200 -0.006 0.000 2.072 158 E HA 0.048 4.397 4.350 -0.000 0.000 0.191 158 E C 1.909 178.506 176.600 -0.005 0.000 0.985 158 E CA 2.325 58.722 56.400 -0.005 0.000 0.801 158 E CB -0.826 28.872 29.700 -0.004 0.000 0.750 158 E HN 0.787 nan 8.360 nan 0.000 0.452 159 G N -1.171 107.626 108.800 -0.005 0.000 2.712 159 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.212 159 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.212 159 G C 1.441 176.338 174.900 -0.005 0.000 1.142 159 G CA 0.843 45.940 45.100 -0.005 0.000 0.789 159 G HN 0.309 nan 8.290 nan 0.000 0.535 160 T N 0.639 115.189 114.554 -0.007 0.000 2.942 160 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 160 T C 2.556 177.252 174.700 -0.007 0.000 1.062 160 T CA 0.799 62.895 62.100 -0.008 0.000 1.139 160 T CB 0.076 68.938 68.868 -0.010 0.000 0.883 160 T HN 0.068 nan 8.240 nan 0.000 0.468 161 V N 2.741 122.651 119.914 -0.006 0.000 2.379 161 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 161 V C 2.651 178.742 176.094 -0.004 0.000 1.044 161 V CA 1.839 64.136 62.300 -0.005 0.000 1.036 161 V CB -0.633 31.187 31.823 -0.005 0.000 0.664 161 V HN 0.525 nan 8.190 nan 0.000 0.453 162 R N 1.360 121.858 120.500 -0.004 0.000 2.148 162 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 162 R C 2.100 178.399 176.300 -0.003 0.000 1.088 162 R CA 1.411 57.510 56.100 -0.003 0.000 0.985 162 R CB -0.565 29.733 30.300 -0.002 0.000 0.880 162 R HN 0.374 nan 8.270 nan 0.000 0.451 163 A N 1.246 124.064 122.820 -0.003 0.000 1.929 163 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 163 A C 2.268 179.850 177.584 -0.003 0.000 1.176 163 A CA 1.152 53.187 52.037 -0.003 0.000 0.628 163 A CB -0.248 18.750 19.000 -0.004 0.000 0.816 163 A HN 0.167 nan 8.150 nan 0.000 0.444 164 V N -0.272 119.640 119.914 -0.003 0.000 2.548 164 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 164 V C 2.407 178.500 176.094 -0.002 0.000 1.055 164 V CA 2.137 64.436 62.300 -0.003 0.000 1.065 164 V CB -0.522 31.299 31.823 -0.004 0.000 0.681 164 V HN 0.408 nan 8.190 nan 0.000 0.462 165 K N -0.022 120.377 120.400 -0.002 0.000 2.148 165 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 165 K C 2.211 178.811 176.600 -0.000 0.000 1.050 165 K CA 0.797 57.083 56.287 -0.001 0.000 0.942 165 K CB -0.223 32.277 32.500 -0.001 0.000 0.724 165 K HN 0.271 nan 8.250 nan 0.000 0.446 166 E N 0.233 120.432 120.200 -0.001 0.000 2.110 166 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 166 E C 1.703 178.303 176.600 0.000 0.000 0.988 166 E CA 0.990 57.390 56.400 -0.000 0.000 0.804 166 E CB 0.079 29.779 29.700 -0.001 0.000 0.745 166 E HN 0.194 nan 8.360 nan 0.000 0.458 167 I N -0.078 120.492 120.570 0.000 0.000 2.270 167 I HA -0.058 4.112 4.170 -0.000 0.000 0.239 167 I C 0.851 176.969 176.117 0.001 0.000 1.080 167 I CA 0.665 61.965 61.300 0.001 0.000 1.383 167 I CB -0.777 37.223 38.000 0.001 0.000 1.097 167 I HN -0.043 nan 8.210 nan 0.000 0.420 168 N N 0.586 119.287 118.700 0.001 0.000 2.500 168 N HA 0.152 4.892 4.740 -0.000 0.000 0.291 168 N C 0.496 176.007 175.510 0.002 0.000 1.092 168 N CA -0.350 52.702 53.050 0.002 0.000 0.890 168 N CB 1.382 39.871 38.487 0.003 0.000 1.466 168 N HN 0.101 nan 8.380 nan 0.000 0.507 169 K N 1.199 121.600 120.400 0.002 0.000 2.486 169 K HA 0.108 4.427 4.320 -0.000 0.000 0.194 169 K C -0.258 176.343 176.600 0.003 0.000 1.033 169 K CA 0.862 57.150 56.287 0.002 0.000 1.004 169 K CB 0.362 32.864 32.500 0.002 0.000 0.798 169 K HN 0.383 nan 8.250 nan 0.000 0.495 170 D N 1.057 121.459 120.400 0.004 0.000 2.346 170 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 170 D C -0.021 176.283 176.300 0.006 0.000 1.001 170 D CA 0.237 54.240 54.000 0.005 0.000 0.871 170 D CB 0.456 41.260 40.800 0.007 0.000 0.943 170 D HN -0.003 nan 8.370 nan 0.000 0.518 171 V N 2.420 122.337 119.914 0.004 0.000 2.470 171 V HA 0.031 4.150 4.120 -0.000 0.000 0.276 171 V C 0.635 176.729 176.094 0.000 0.000 1.040 171 V CA -0.202 62.099 62.300 0.003 0.000 1.008 171 V CB 0.813 32.636 31.823 0.001 0.000 0.990 171 V HN -0.127 nan 8.190 nan 0.000 0.477 172 K N 3.815 124.214 120.400 -0.000 0.000 2.249 172 K HA 0.490 4.810 4.320 -0.000 0.000 0.280 172 K C -0.707 175.887 176.600 -0.009 0.000 1.033 172 K CA -0.491 55.794 56.287 -0.003 0.000 0.946 172 K CB 1.554 34.053 32.500 -0.002 0.000 1.005 172 K HN 0.460 nan 8.250 nan 0.000 0.469 173 V N 5.253 125.161 119.914 -0.009 0.000 2.407 173 V HA 0.309 4.428 4.120 -0.000 0.000 0.278 173 V C -0.054 176.031 176.094 -0.015 0.000 1.037 173 V CA -0.733 61.559 62.300 -0.012 0.000 0.900 173 V CB 0.693 32.510 31.823 -0.010 0.000 0.983 173 V HN 0.556 nan 8.190 nan 0.000 0.459 174 L N 4.210 125.420 121.223 -0.021 0.000 2.346 174 L HA 0.567 4.907 4.340 -0.000 0.000 0.274 174 L C -0.324 176.533 176.870 -0.022 0.000 1.007 174 L CA -0.379 54.447 54.840 -0.023 0.000 0.818 174 L CB 1.942 43.981 42.059 -0.034 0.000 1.284 174 L HN 0.657 nan 8.230 nan 0.000 0.424 175 C N 1.907 121.196 119.300 -0.017 0.000 2.273 175 C HA 0.725 5.185 4.460 -0.000 0.000 0.328 175 C C 1.014 175.996 174.990 -0.014 0.000 1.275 175 C CA -0.183 58.825 59.018 -0.016 0.000 1.704 175 C CB -0.295 27.439 27.740 -0.011 0.000 2.326 175 C HN 0.985 nan 8.230 nan 0.000 0.517 176 G N 4.255 113.044 108.800 -0.019 0.000 4.637 176 G HA2 0.594 4.553 3.960 -0.000 0.000 0.294 176 G HA3 0.594 4.553 3.960 -0.000 0.000 0.294 176 G C -0.205 174.688 174.900 -0.012 0.000 1.215 176 G CA 0.423 45.516 45.100 -0.011 0.000 0.943 176 G HN 1.291 nan 8.290 nan 0.000 0.572 177 A N -0.037 122.777 122.820 -0.010 0.000 2.411 177 A HA 0.732 5.052 4.320 -0.000 0.000 0.285 177 A C 0.703 178.285 177.584 -0.004 0.000 1.129 177 A CA -0.020 52.013 52.037 -0.008 0.000 0.736 177 A CB 0.700 19.691 19.000 -0.015 0.000 1.186 177 A HN 1.821 nan 8.150 nan 0.000 0.445 178 G N 2.397 111.197 108.800 0.001 0.000 2.422 178 G HA2 0.014 3.974 3.960 -0.000 0.000 0.290 178 G HA3 0.014 3.974 3.960 -0.000 0.000 0.290 178 G C -0.255 174.644 174.900 -0.002 0.000 1.059 178 G CA 0.345 45.445 45.100 -0.000 0.000 1.242 178 G HN 1.868 nan 8.290 nan 0.000 0.520 179 I N -1.491 119.079 120.570 -0.001 0.000 2.468 179 I HA 0.798 4.968 4.170 -0.000 0.000 0.285 179 I C 0.134 176.247 176.117 -0.007 0.000 1.039 179 I CA -0.571 60.727 61.300 -0.003 0.000 1.074 179 I CB 0.920 38.919 38.000 -0.001 0.000 1.228 179 I HN 0.219 nan 8.210 nan 0.000 0.436 180 S N 4.763 120.457 115.700 -0.009 0.000 2.918 180 S HA 0.301 4.770 4.470 -0.000 0.000 0.264 180 S C 0.585 175.177 174.600 -0.014 0.000 1.078 180 S CA 0.293 58.485 58.200 -0.014 0.000 0.918 180 S CB 0.763 63.954 63.200 -0.015 0.000 0.882 180 S HN 0.718 nan 8.310 nan 0.000 0.466 181 K N -0.425 119.969 120.400 -0.010 0.000 2.303 181 K HA 0.618 4.937 4.320 -0.000 0.000 0.233 181 K C 1.119 177.715 176.600 -0.007 0.000 1.046 181 K CA 0.088 56.369 56.287 -0.009 0.000 0.895 181 K CB 0.965 33.460 32.500 -0.008 0.000 1.220 181 K HN 0.120 nan 8.250 nan 0.000 0.470 182 G N -0.017 108.779 108.800 -0.006 0.000 2.511 182 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 182 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 182 G C 0.620 175.518 174.900 -0.003 0.000 1.133 182 G CA 0.521 45.618 45.100 -0.004 0.000 0.792 182 G HN 0.697 nan 8.290 nan 0.000 0.539 183 E N 0.785 120.982 120.200 -0.004 0.000 2.208 183 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 183 E C 1.444 178.042 176.600 -0.003 0.000 0.988 183 E CA 0.744 57.142 56.400 -0.003 0.000 0.828 183 E CB 0.051 29.749 29.700 -0.004 0.000 0.763 183 E HN 0.332 nan 8.360 nan 0.000 0.478 184 D N 0.396 120.793 120.400 -0.004 0.000 2.277 184 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 184 D C 1.963 178.261 176.300 -0.003 0.000 0.962 184 D CA 0.580 54.577 54.000 -0.004 0.000 0.865 184 D CB 0.369 41.167 40.800 -0.004 0.000 0.939 184 D HN 0.060 nan 8.370 nan 0.000 0.510 185 V N 1.068 120.980 119.914 -0.003 0.000 2.379 185 V HA -0.125 3.995 4.120 -0.000 0.000 0.243 185 V C 2.459 178.552 176.094 -0.001 0.000 1.035 185 V CA 1.053 63.352 62.300 -0.002 0.000 1.035 185 V CB -0.270 31.553 31.823 -0.001 0.000 0.673 185 V HN 0.068 nan 8.190 nan 0.000 0.457 186 K N 0.739 121.138 120.400 -0.001 0.000 2.057 186 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 186 K C 2.136 178.735 176.600 -0.001 0.000 1.050 186 K CA 1.461 57.747 56.287 -0.001 0.000 0.935 186 K CB -0.278 32.221 32.500 -0.001 0.000 0.715 186 K HN 0.400 nan 8.250 nan 0.000 0.439 187 A N 0.858 123.677 122.820 -0.002 0.000 2.019 187 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 187 A C 2.180 179.763 177.584 -0.003 0.000 1.164 187 A CA 1.689 53.725 52.037 -0.002 0.000 0.644 187 A CB -0.490 18.508 19.000 -0.003 0.000 0.805 187 A HN 0.484 nan 8.150 nan 0.000 0.449 188 A N 0.265 123.083 122.820 -0.003 0.000 1.874 188 A HA 0.135 4.455 4.320 -0.000 0.000 0.214 188 A C 1.978 179.560 177.584 -0.003 0.000 1.189 188 A CA 1.370 53.405 52.037 -0.004 0.000 0.615 188 A CB -0.627 18.371 19.000 -0.004 0.000 0.830 188 A HN 0.960 nan 8.150 nan 0.000 0.443 189 L N -2.516 118.705 121.223 -0.002 0.000 2.478 189 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 189 L C 0.842 177.711 176.870 -0.001 0.000 1.140 189 L CA 1.635 56.474 54.840 -0.002 0.000 0.842 189 L CB -0.570 41.489 42.059 -0.000 0.000 0.953 189 L HN 0.056 nan 8.230 nan 0.000 0.452 190 D N 0.457 120.856 120.400 -0.001 0.000 2.355 190 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 190 D C 1.842 178.141 176.300 -0.002 0.000 1.004 190 D CA 0.868 54.868 54.000 -0.001 0.000 0.880 190 D CB 0.294 41.094 40.800 -0.001 0.000 0.911 190 D HN 0.465 nan 8.370 nan 0.000 0.528 191 L N -1.040 120.182 121.223 -0.002 0.000 2.640 191 L HA 0.289 4.629 4.340 -0.000 0.000 0.230 191 L C 1.428 178.296 176.870 -0.003 0.000 1.123 191 L CA 0.192 55.031 54.840 -0.003 0.000 0.900 191 L CB 0.581 42.638 42.059 -0.003 0.000 1.146 191 L HN 0.056 nan 8.230 nan 0.000 0.484 192 G N -0.165 108.633 108.800 -0.002 0.000 2.260 192 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.179 192 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.179 192 G C 0.240 175.138 174.900 -0.003 0.000 1.002 192 G CA -0.178 44.921 45.100 -0.002 0.000 0.677 192 G HN 0.360 nan 8.290 nan 0.000 0.486 193 A N 0.136 122.953 122.820 -0.004 0.000 2.304 193 A HA 0.772 5.092 4.320 -0.000 0.000 0.301 193 A C 0.308 177.890 177.584 -0.003 0.000 1.132 193 A CA -0.150 51.885 52.037 -0.005 0.000 0.819 193 A CB 0.732 19.728 19.000 -0.006 0.000 1.094 193 A HN 0.150 nan 8.150 nan 0.000 0.492 194 E N 0.671 120.869 120.200 -0.003 0.000 4.230 194 E HA 0.406 4.756 4.350 -0.000 0.000 0.216 194 E C -0.375 176.224 176.600 -0.001 0.000 1.132 194 E CA 0.096 56.496 56.400 -0.000 0.000 1.404 194 E CB 1.021 30.722 29.700 0.002 0.000 1.183 194 E HN 1.095 nan 8.360 nan 0.000 0.431 195 G N -0.218 108.579 108.800 -0.004 0.000 2.405 195 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 195 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 195 G C -1.480 173.414 174.900 -0.011 0.000 1.644 195 G CA -0.507 44.588 45.100 -0.008 0.000 0.899 195 G HN 0.000 nan 8.290 nan 0.000 0.667 196 V N 2.010 121.919 119.914 -0.008 0.000 2.789 196 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 196 V C -0.315 175.776 176.094 -0.006 0.000 1.073 196 V CA -0.853 61.444 62.300 -0.006 0.000 0.921 196 V CB 1.994 33.816 31.823 -0.000 0.000 1.009 196 V HN 0.834 nan 8.190 nan 0.000 0.426 197 L N 6.057 127.278 121.223 -0.003 0.000 2.376 197 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 197 L C -1.469 175.419 176.870 0.030 0.000 0.987 197 L CA -0.452 54.393 54.840 0.009 0.000 0.828 197 L CB 1.507 43.566 42.059 -0.001 0.000 1.249 197 L HN 0.699 nan 8.230 nan 0.000 0.409 198 L N 3.350 124.599 121.223 0.043 0.000 2.397 198 L HA 1.021 5.361 4.340 -0.000 0.000 0.251 198 L C -0.338 176.570 176.870 0.063 0.000 1.064 198 L CA -0.122 54.746 54.840 0.047 0.000 0.859 198 L CB 1.165 43.236 42.059 0.019 0.000 1.468 198 L HN 0.480 nan 8.230 nan 0.000 0.411 199 A N -0.022 122.828 122.820 0.050 0.000 1.761 199 A HA 0.316 4.636 4.320 -0.000 0.000 0.168 199 A C 1.617 179.136 177.584 -0.109 0.000 1.884 199 A CA 0.786 52.850 52.037 0.045 0.000 1.217 199 A CB -0.879 18.233 19.000 0.187 0.000 0.934 199 A HN 1.031 nan 8.150 nan 0.000 0.682 200 S N 0.515 116.125 115.700 -0.151 0.000 2.419 200 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 200 S C 1.820 176.298 174.600 -0.204 0.000 1.019 200 S CA 1.655 59.664 58.200 -0.319 0.000 0.982 200 S CB -0.989 62.083 63.200 -0.213 0.000 0.789 200 S HN 1.128 nan 8.310 nan 0.000 0.490 201 G N 0.285 109.017 108.800 -0.113 0.000 2.535 201 G HA2 0.072 4.032 3.960 -0.000 0.000 0.218 201 G HA3 0.072 4.032 3.960 -0.000 0.000 0.218 201 G C 1.118 175.962 174.900 -0.093 0.000 1.122 201 G CA 0.986 46.035 45.100 -0.084 0.000 0.769 201 G HN 0.561 nan 8.290 nan 0.000 0.549 202 V N -1.047 118.794 119.914 -0.121 0.000 3.350 202 V HA 0.067 4.186 4.120 -0.000 0.000 0.246 202 V C 2.478 178.468 176.094 -0.173 0.000 1.363 202 V CA 0.286 62.516 62.300 -0.117 0.000 1.162 202 V CB 0.742 32.515 31.823 -0.083 0.000 0.947 202 V HN 0.140 nan 8.190 nan 0.000 0.454 203 V N 0.955 120.716 119.914 -0.254 0.000 2.255 203 V HA -0.104 4.016 4.120 -0.000 0.000 0.243 203 V C 2.482 178.406 176.094 -0.283 0.000 1.038 203 V CA 2.487 64.591 62.300 -0.326 0.000 1.008 203 V CB -0.768 30.778 31.823 -0.460 0.000 0.645 203 V HN 0.557 nan 8.190 nan 0.000 0.449 204 K N 0.215 120.416 120.400 -0.331 0.000 2.665 204 K HA 0.641 4.961 4.320 -0.000 0.000 0.214 204 K C 0.531 177.039 176.600 -0.154 0.000 1.032 204 K CA 0.557 56.703 56.287 -0.235 0.000 1.198 204 K CB -1.062 31.281 32.500 -0.261 0.000 0.941 204 K HN 0.599 nan 8.250 nan 0.000 0.491 205 A N 1.515 124.250 122.820 -0.141 0.000 2.332 205 A HA 0.408 4.727 4.320 -0.000 0.000 0.258 205 A C 1.509 179.050 177.584 -0.072 0.000 1.087 205 A CA 0.078 52.056 52.037 -0.099 0.000 0.802 205 A CB 0.453 19.397 19.000 -0.092 0.000 1.042 205 A HN 0.583 nan 8.150 nan 0.000 0.489 206 K N 1.231 121.597 120.400 -0.056 0.000 1.968 206 K HA -0.113 4.207 4.320 -0.000 0.000 0.222 206 K C 0.062 176.639 176.600 -0.039 0.000 1.043 206 K CA 1.329 57.591 56.287 -0.042 0.000 0.991 206 K CB -0.275 32.205 32.500 -0.034 0.000 0.744 206 K HN 0.644 nan 8.250 nan 0.000 0.445 207 N N 0.740 119.419 118.700 -0.035 0.000 2.564 207 N HA 0.129 4.869 4.740 -0.000 0.000 0.248 207 N C 0.671 176.161 175.510 -0.034 0.000 0.986 207 N CA -0.345 52.686 53.050 -0.030 0.000 0.921 207 N CB 1.865 40.339 38.487 -0.022 0.000 1.136 207 N HN 0.005 nan 8.380 nan 0.000 0.509 208 V N 1.994 121.883 119.914 -0.041 0.000 2.313 208 V HA -0.322 3.798 4.120 -0.000 0.000 0.253 208 V C 2.232 178.308 176.094 -0.029 0.000 1.070 208 V CA 1.852 64.126 62.300 -0.044 0.000 1.057 208 V CB -0.440 31.353 31.823 -0.049 0.000 0.653 208 V HN 0.753 nan 8.190 nan 0.000 0.450 209 E N -0.084 120.104 120.200 -0.020 0.000 2.047 209 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 209 E C 2.189 178.782 176.600 -0.012 0.000 0.987 209 E CA 1.455 57.847 56.400 -0.012 0.000 0.799 209 E CB -0.037 29.658 29.700 -0.008 0.000 0.752 209 E HN 0.620 nan 8.360 nan 0.000 0.449 210 E N -0.205 119.986 120.200 -0.015 0.000 2.274 210 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 210 E C 1.532 178.122 176.600 -0.017 0.000 0.996 210 E CA 0.917 57.308 56.400 -0.014 0.000 0.840 210 E CB -0.023 29.668 29.700 -0.015 0.000 0.772 210 E HN 0.366 nan 8.360 nan 0.000 0.491 211 A N 0.100 122.906 122.820 -0.023 0.000 1.929 211 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 211 A C 2.094 179.666 177.584 -0.020 0.000 1.176 211 A CA 0.930 52.951 52.037 -0.027 0.000 0.628 211 A CB -0.369 18.607 19.000 -0.040 0.000 0.816 211 A HN 0.268 nan 8.150 nan 0.000 0.444 212 I N -1.231 119.329 120.570 -0.015 0.000 2.500 212 I HA -0.140 4.030 4.170 -0.000 0.000 0.252 212 I C 2.566 178.681 176.117 -0.003 0.000 1.142 212 I CA 0.734 62.030 61.300 -0.007 0.000 1.451 212 I CB -0.292 37.708 38.000 -0.000 0.000 1.093 212 I HN 0.242 nan 8.210 nan 0.000 0.430 213 R N 0.537 121.034 120.500 -0.004 0.000 2.189 213 R HA -0.160 4.180 4.340 -0.000 0.000 0.218 213 R C 2.090 178.387 176.300 -0.004 0.000 1.074 213 R CA 0.930 57.029 56.100 -0.003 0.000 0.991 213 R CB -0.121 30.177 30.300 -0.003 0.000 0.883 213 R HN 0.248 nan 8.270 nan 0.000 0.457 214 E N 1.233 121.429 120.200 -0.007 0.000 2.107 214 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 214 E C 1.742 178.339 176.600 -0.006 0.000 0.982 214 E CA 1.071 57.466 56.400 -0.008 0.000 0.809 214 E CB -0.075 29.618 29.700 -0.011 0.000 0.756 214 E HN 0.222 nan 8.360 nan 0.000 0.459 215 L N 0.873 122.093 121.223 -0.006 0.000 2.023 215 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 215 L C 0.938 177.808 176.870 -0.000 0.000 1.073 215 L CA 0.462 55.300 54.840 -0.004 0.000 0.745 215 L CB -0.999 41.058 42.059 -0.003 0.000 0.900 215 L HN 0.178 nan 8.230 nan 0.000 0.435 216 I N 0.944 121.515 120.570 0.001 0.000 3.457 216 I HA -0.176 3.994 4.170 -0.000 0.000 0.323 216 I C 0.152 176.271 176.117 0.003 0.000 1.156 216 I CA 0.383 61.685 61.300 0.004 0.000 1.834 216 I CB -0.788 37.215 38.000 0.005 0.000 1.201 216 I HN 0.309 nan 8.210 nan 0.000 0.423 217 K N 0.000 120.403 120.400 0.005 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 217 K CA 0.000 56.291 56.287 0.007 0.000 0.838 217 K CB 0.000 32.503 32.500 0.005 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543