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 1qmv_1_J DATA FIRST_RESID 3 DATA SEQUENCE SGNARIGKPA PDFKATAVVD GAFKEVKLSD YKGKYVVLFF YPLDFTFVXP DATA SEQUENCE TEIIAFSNRA EDFRKLGCEV LGVSVDSQFT HLAWINTPRK EGGLGPLNIP DATA SEQUENCE LLADVTRRLS EDYGVLKTDE GIAYRGLFII DGKGVLRQIT VNDLPVGRSV DATA SEQUENCE DEALRLVQAF QYTDEHGEVC PAGWKPGSDT IKPNVDDSKE YFSKHN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.587 174.600 -0.022 0.000 1.055 3 S CA 0.000 58.240 58.200 0.067 0.000 1.107 3 S CB 0.000 63.337 63.200 0.228 0.000 0.593 4 G N 5.380 114.159 108.800 -0.035 0.000 2.596 4 G HA2 -0.333 3.668 3.960 0.068 0.000 0.304 4 G HA3 -0.333 3.668 3.960 0.068 0.000 0.304 4 G C 0.542 175.378 174.900 -0.106 0.000 1.189 4 G CA 0.674 45.730 45.100 -0.075 0.000 0.986 4 G HN 0.711 nan 8.290 nan 0.000 0.548 5 N N 2.206 120.802 118.700 -0.173 0.000 2.412 5 N HA 0.367 5.148 4.740 0.068 0.000 0.184 5 N C 0.954 176.329 175.510 -0.225 0.000 1.101 5 N CA 0.959 53.903 53.050 -0.176 0.000 0.881 5 N CB 0.130 38.509 38.487 -0.180 0.000 0.969 5 N HN 0.949 nan 8.380 nan 0.000 0.459 6 A N 1.520 124.167 122.820 -0.289 0.000 2.404 6 A HA 0.390 4.750 4.320 0.068 0.000 0.273 6 A C 0.171 177.700 177.584 -0.091 0.000 1.144 6 A CA -0.144 51.723 52.037 -0.284 0.000 0.806 6 A CB 0.377 19.145 19.000 -0.386 0.000 1.080 6 A HN 0.006 nan 8.150 nan 0.000 0.509 7 R N 3.062 123.525 120.500 -0.063 0.000 2.575 7 R HA 0.325 4.706 4.340 0.068 0.000 0.293 7 R C -0.713 175.590 176.300 0.006 0.000 0.983 7 R CA -0.853 55.238 56.100 -0.015 0.000 0.887 7 R CB 1.471 31.754 30.300 -0.029 0.000 1.184 7 R HN 0.642 nan 8.270 nan 0.000 0.445 8 I N 1.742 122.330 120.570 0.031 0.000 2.775 8 I HA -0.048 4.163 4.170 0.068 0.000 0.290 8 I C 1.553 177.674 176.117 0.007 0.000 1.203 8 I CA 1.351 62.666 61.300 0.026 0.000 1.433 8 I CB 0.057 38.082 38.000 0.041 0.000 1.354 8 I HN 1.015 nan 8.210 nan 0.000 0.579 9 G N 5.267 114.061 108.800 -0.009 0.000 2.176 9 G HA2 -0.210 3.791 3.960 0.068 0.000 0.253 9 G HA3 -0.210 3.791 3.960 0.068 0.000 0.253 9 G C 0.327 175.217 174.900 -0.017 0.000 0.979 9 G CA -0.125 44.969 45.100 -0.009 0.000 0.641 9 G HN 0.513 nan 8.290 nan 0.000 0.530 10 K N 0.158 120.544 120.400 -0.023 0.000 2.350 10 K HA 0.587 4.948 4.320 0.068 0.000 0.241 10 K C -2.854 173.723 176.600 -0.038 0.000 0.994 10 K CA -2.366 53.903 56.287 -0.030 0.000 0.839 10 K CB 1.248 33.728 32.500 -0.033 0.000 1.244 10 K HN -0.086 nan 8.250 nan 0.000 0.443 11 P HA -0.031 nan 4.420 nan 0.000 0.261 11 P C -0.673 176.599 177.300 -0.047 0.000 1.183 11 P CA 0.223 63.298 63.100 -0.042 0.000 0.761 11 P CB 0.186 31.860 31.700 -0.043 0.000 0.785 12 A N 6.495 129.303 122.820 -0.020 0.000 2.483 12 A HA 0.281 4.642 4.320 0.068 0.000 0.238 12 A C -1.929 175.632 177.584 -0.038 0.000 1.070 12 A CA -0.965 51.070 52.037 -0.003 0.000 0.770 12 A CB -1.253 17.837 19.000 0.150 0.000 1.008 12 A HN 0.412 nan 8.150 nan 0.000 0.497 13 P HA 0.048 nan 4.420 nan 0.000 0.261 13 P C -0.437 176.925 177.300 0.103 0.000 1.183 13 P CA 0.156 63.152 63.100 -0.174 0.000 0.761 13 P CB 0.352 31.732 31.700 -0.535 0.000 0.785 14 D N 2.585 123.010 120.400 0.042 0.000 2.399 14 D HA 0.281 4.962 4.640 0.068 0.000 0.241 14 D C -0.613 175.777 176.300 0.150 0.000 1.133 14 D CA 0.338 54.343 54.000 0.009 0.000 0.890 14 D CB 0.078 40.850 40.800 -0.045 0.000 1.201 14 D HN 0.213 nan 8.370 nan 0.000 0.432 15 F N -0.324 119.670 119.950 0.074 0.000 2.645 15 F HA 0.619 5.187 4.527 0.067 0.000 0.310 15 F C -1.109 174.710 175.800 0.033 0.000 1.102 15 F CA -1.217 56.821 58.000 0.064 0.000 0.952 15 F CB 1.381 40.429 39.000 0.080 0.000 1.326 15 F HN 0.222 nan 8.300 nan 0.000 0.456 16 K N 1.943 122.506 120.400 0.271 0.000 2.550 16 K HA 0.842 5.203 4.320 0.068 0.000 0.252 16 K C -2.174 174.514 176.600 0.147 0.000 0.943 16 K CA -0.597 55.786 56.287 0.159 0.000 0.806 16 K CB 2.111 34.642 32.500 0.052 0.000 1.289 16 K HN 1.458 nan 8.250 nan 0.000 0.435 17 A N 2.006 124.899 122.820 0.122 0.000 2.612 17 A HA 0.544 4.905 4.320 0.068 0.000 0.293 17 A C -1.127 176.467 177.584 0.017 0.000 1.075 17 A CA -0.740 51.326 52.037 0.048 0.000 0.680 17 A CB 1.696 20.709 19.000 0.022 0.000 1.279 17 A HN 0.549 nan 8.150 nan 0.000 0.411 18 T N 1.467 116.000 114.554 -0.036 0.000 2.851 18 T HA 0.582 4.973 4.350 0.068 0.000 0.298 18 T C 0.334 174.998 174.700 -0.060 0.000 0.977 18 T CA 0.779 62.838 62.100 -0.069 0.000 1.126 18 T CB 0.957 69.721 68.868 -0.174 0.000 0.916 18 T HN 1.461 nan 8.240 nan 0.000 0.529 19 A N 2.612 125.430 122.820 -0.004 0.000 2.479 19 A HA 0.766 5.127 4.320 0.068 0.000 0.296 19 A C -0.718 176.940 177.584 0.124 0.000 1.121 19 A CA -0.748 51.315 52.037 0.043 0.000 0.743 19 A CB 1.414 20.437 19.000 0.037 0.000 1.323 19 A HN 0.624 nan 8.150 nan 0.000 0.415 20 V N 1.269 121.276 119.914 0.156 0.000 2.364 20 V HA 0.444 4.605 4.120 0.068 0.000 0.272 20 V C -0.589 175.560 176.094 0.092 0.000 1.036 20 V CA -0.225 62.197 62.300 0.204 0.000 0.880 20 V CB 0.978 32.936 31.823 0.224 0.000 0.991 20 V HN 0.570 nan 8.190 nan 0.000 0.460 21 V N 4.309 124.268 119.914 0.075 0.000 2.409 21 V HA 0.428 4.588 4.120 0.068 0.000 0.290 21 V C -0.128 175.976 176.094 0.018 0.000 1.017 21 V CA -0.642 61.682 62.300 0.040 0.000 0.841 21 V CB 1.328 33.179 31.823 0.048 0.000 1.003 21 V HN 0.943 nan 8.190 nan 0.000 0.426 22 D N 4.333 124.736 120.400 0.006 0.000 2.689 22 D HA -0.185 4.496 4.640 0.068 0.000 0.237 22 D C 1.360 177.647 176.300 -0.021 0.000 1.148 22 D CA 1.754 55.750 54.000 -0.006 0.000 0.656 22 D CB -1.032 39.767 40.800 -0.003 0.000 1.050 22 D HN 1.430 nan 8.370 nan 0.000 0.426 23 G N -1.700 107.087 108.800 -0.022 0.000 2.168 23 G HA2 -0.055 3.946 3.960 0.068 0.000 0.263 23 G HA3 -0.055 3.946 3.960 0.068 0.000 0.263 23 G C 0.402 175.224 174.900 -0.130 0.000 0.977 23 G CA 0.888 45.958 45.100 -0.050 0.000 0.659 23 G HN 1.278 nan 8.290 nan 0.000 0.533 24 A N -0.905 121.841 122.820 -0.124 0.000 2.435 24 A HA 0.898 5.259 4.320 0.068 0.000 0.296 24 A C -0.630 176.893 177.584 -0.102 0.000 1.147 24 A CA -0.849 51.051 52.037 -0.229 0.000 0.775 24 A CB 1.059 19.987 19.000 -0.121 0.000 1.340 24 A HN 0.597 nan 8.150 nan 0.000 0.427 25 F N 0.879 120.806 119.950 -0.039 0.000 2.404 25 F HA 0.667 5.235 4.527 0.068 0.000 0.339 25 F C 0.647 176.428 175.800 -0.032 0.000 1.105 25 F CA -0.536 57.429 58.000 -0.059 0.000 1.087 25 F CB 1.329 40.265 39.000 -0.107 0.000 1.143 25 F HN 0.485 nan 8.300 nan 0.000 0.491 26 K N 1.362 121.865 120.400 0.172 0.000 2.532 26 K HA 0.233 4.594 4.320 0.068 0.000 0.265 26 K C -1.201 175.438 176.600 0.065 0.000 0.948 26 K CA -0.779 55.564 56.287 0.092 0.000 0.842 26 K CB 2.832 35.374 32.500 0.070 0.000 1.392 26 K HN 0.780 nan 8.250 nan 0.000 0.436 27 E N 1.835 122.061 120.200 0.045 0.000 2.331 27 E HA 0.274 4.664 4.350 0.068 0.000 0.272 27 E C -1.290 175.340 176.600 0.050 0.000 1.036 27 E CA -0.551 55.870 56.400 0.036 0.000 0.864 27 E CB 1.199 30.912 29.700 0.021 0.000 1.035 27 E HN 0.173 nan 8.360 nan 0.000 0.408 28 V N 5.238 125.201 119.914 0.081 0.000 2.588 28 V HA 0.402 4.563 4.120 0.068 0.000 0.304 28 V C -0.543 175.647 176.094 0.160 0.000 1.042 28 V CA -0.649 61.736 62.300 0.141 0.000 0.877 28 V CB 1.691 33.636 31.823 0.204 0.000 0.996 28 V HN 0.735 nan 8.190 nan 0.000 0.425 29 K N 3.548 124.004 120.400 0.093 0.000 2.482 29 K HA 0.549 4.910 4.320 0.068 0.000 0.257 29 K C 0.240 176.726 176.600 -0.189 0.000 0.969 29 K CA -0.852 55.400 56.287 -0.057 0.000 0.842 29 K CB 2.380 34.825 32.500 -0.090 0.000 1.359 29 K HN 0.326 nan 8.250 nan 0.000 0.441 30 L N 2.000 122.808 121.223 -0.691 0.000 2.079 30 L HA -0.181 4.200 4.340 0.068 0.000 0.210 30 L C 2.276 179.042 176.870 -0.173 0.000 1.081 30 L CA 2.674 57.148 54.840 -0.610 0.000 0.752 30 L CB -0.666 40.817 42.059 -0.960 0.000 0.896 30 L HN 0.942 nan 8.230 nan 0.000 0.433 31 S N -1.727 113.855 115.700 -0.196 0.000 2.442 31 S HA -0.169 4.342 4.470 0.068 0.000 0.236 31 S C 1.600 176.107 174.600 -0.155 0.000 1.007 31 S CA 1.019 59.139 58.200 -0.134 0.000 0.965 31 S CB -0.762 62.367 63.200 -0.120 0.000 0.773 31 S HN 0.527 nan 8.310 nan 0.000 0.504 32 D N 0.797 121.048 120.400 -0.250 0.000 2.263 32 D HA -0.062 4.619 4.640 0.068 0.000 0.208 32 D C 0.609 176.555 176.300 -0.591 0.000 0.971 32 D CA 1.059 54.791 54.000 -0.446 0.000 0.867 32 D CB -0.340 40.039 40.800 -0.701 0.000 0.929 32 D HN 0.652 nan 8.370 nan 0.000 0.492 33 Y N 0.350 120.619 120.300 -0.052 0.000 2.493 33 Y HA 0.175 4.766 4.550 0.069 0.000 0.275 33 Y C 0.834 176.722 175.900 -0.021 0.000 1.183 33 Y CA -0.529 57.559 58.100 -0.019 0.000 1.258 33 Y CB -0.112 38.346 38.460 -0.005 0.000 1.108 33 Y HN -0.282 nan 8.280 nan 0.000 0.521 34 K N 0.604 121.018 120.400 0.023 0.000 2.511 34 K HA 0.189 4.549 4.320 0.068 0.000 0.280 34 K C 1.274 177.891 176.600 0.028 0.000 1.008 34 K CA 1.344 57.637 56.287 0.010 0.000 1.050 34 K CB -0.104 32.380 32.500 -0.025 0.000 0.889 34 K HN 0.551 nan 8.250 nan 0.000 0.484 35 G N 2.915 111.738 108.800 0.037 0.000 2.176 35 G HA2 -0.269 3.732 3.960 0.068 0.000 0.253 35 G HA3 -0.269 3.732 3.960 0.068 0.000 0.253 35 G C -0.300 174.664 174.900 0.107 0.000 0.979 35 G CA 0.405 45.539 45.100 0.057 0.000 0.641 35 G HN 0.571 nan 8.290 nan 0.000 0.530 36 K N -0.785 119.697 120.400 0.137 0.000 2.328 36 K HA 0.624 4.984 4.320 0.068 0.000 0.246 36 K C -0.761 175.967 176.600 0.213 0.000 0.955 36 K CA -1.018 55.395 56.287 0.210 0.000 0.817 36 K CB 1.577 34.225 32.500 0.247 0.000 1.208 36 K HN 0.025 nan 8.250 nan 0.000 0.432 37 Y N 0.470 120.841 120.300 0.118 0.000 2.314 37 Y HA 0.257 4.848 4.550 0.067 0.000 0.334 37 Y C 0.067 176.010 175.900 0.073 0.000 1.266 37 Y CA -0.143 58.020 58.100 0.105 0.000 1.391 37 Y CB 1.119 39.661 38.460 0.137 0.000 1.306 37 Y HN 0.109 nan 8.280 nan 0.000 0.558 38 V N 2.927 122.915 119.914 0.123 0.000 2.686 38 V HA 0.332 4.493 4.120 0.068 0.000 0.306 38 V C -1.103 175.011 176.094 0.033 0.000 1.065 38 V CA -1.043 61.255 62.300 -0.004 0.000 0.894 38 V CB 1.860 33.620 31.823 -0.105 0.000 1.004 38 V HN 0.410 nan 8.190 nan 0.000 0.424 39 V N 5.902 125.785 119.914 -0.052 0.000 2.328 39 V HA 0.414 4.574 4.120 0.068 0.000 0.278 39 V C -0.348 175.652 176.094 -0.157 0.000 1.021 39 V CA -0.414 61.840 62.300 -0.078 0.000 0.838 39 V CB 1.398 33.102 31.823 -0.199 0.000 0.999 39 V HN 0.644 nan 8.190 nan 0.000 0.447 40 L N 8.125 129.292 121.223 -0.094 0.000 2.265 40 L HA 0.675 5.055 4.340 0.068 0.000 0.289 40 L C -0.665 176.145 176.870 -0.100 0.000 1.033 40 L CA -0.108 54.586 54.840 -0.242 0.000 0.814 40 L CB 0.829 42.682 42.059 -0.342 0.000 1.203 40 L HN 0.565 nan 8.230 nan 0.000 0.423 41 F N 3.559 123.288 119.950 -0.368 0.000 2.493 41 F HA 0.702 5.271 4.527 0.069 0.000 0.329 41 F C -1.291 174.431 175.800 -0.129 0.000 1.126 41 F CA -1.227 56.660 58.000 -0.189 0.000 0.937 41 F CB 0.546 39.347 39.000 -0.331 0.000 1.146 41 F HN 0.208 nan 8.300 nan 0.000 0.442 42 F N 3.955 123.937 119.950 0.053 0.000 2.379 42 F HA 0.583 5.150 4.527 0.067 0.000 0.332 42 F C -0.266 175.660 175.800 0.211 0.000 1.096 42 F CA -0.714 57.283 58.000 -0.005 0.000 1.105 42 F CB 1.198 40.212 39.000 0.023 0.000 1.189 42 F HN 0.618 nan 8.300 nan 0.000 0.515 43 Y N 0.749 121.186 120.300 0.229 0.000 2.562 43 Y HA 0.516 5.106 4.550 0.067 0.000 0.345 43 Y C -2.578 173.415 175.900 0.156 0.000 1.045 43 Y CA -2.826 55.408 58.100 0.222 0.000 1.028 43 Y CB 0.783 39.392 38.460 0.247 0.000 1.297 43 Y HN 0.226 nan 8.280 nan 0.000 0.463 44 P HA -0.033 nan 4.420 nan 0.000 0.213 44 P C -0.366 176.941 177.300 0.012 0.000 1.170 44 P CA 1.349 64.480 63.100 0.051 0.000 0.893 44 P CB 1.222 32.961 31.700 0.065 0.000 0.784 45 L N -1.235 120.072 121.223 0.141 0.000 2.472 45 L HA 0.365 4.746 4.340 0.068 0.000 0.260 45 L C -0.729 176.150 176.870 0.015 0.000 0.963 45 L CA -1.068 53.799 54.840 0.045 0.000 0.829 45 L CB 2.349 44.387 42.059 -0.034 0.000 1.348 45 L HN -0.253 nan 8.230 nan 0.000 0.408 46 D N 1.276 121.599 120.400 -0.128 0.000 2.362 46 D HA 0.342 5.022 4.640 0.068 0.000 0.242 46 D C -0.027 175.691 176.300 -0.969 0.000 1.132 46 D CA 0.499 54.011 54.000 -0.813 0.000 0.907 46 D CB 0.443 40.980 40.800 -0.438 0.000 1.195 46 D HN 0.353 nan 8.370 nan 0.000 0.429 47 F N -1.479 117.245 119.950 -2.044 0.000 3.043 47 F HA -0.268 4.300 4.527 0.068 0.000 0.290 47 F C 1.038 176.416 175.800 -0.702 0.000 0.844 47 F CA 0.798 58.148 58.000 -1.082 0.000 1.184 47 F CB -2.244 36.358 39.000 -0.664 0.000 1.246 47 F HN 0.366 nan 8.300 nan 0.000 0.536 48 T N -4.173 110.029 114.554 -0.588 0.000 2.619 48 T HA 0.769 5.159 4.350 0.068 0.000 0.244 48 T C 0.756 174.943 174.700 -0.855 0.000 0.893 48 T CA 0.058 61.562 62.100 -0.995 0.000 1.093 48 T CB 0.910 69.415 68.868 -0.606 0.000 1.567 48 T HN -0.146 nan 8.240 nan 0.000 0.549 49 F N -0.100 119.939 119.950 0.148 0.000 2.539 49 F HA 0.459 5.026 4.527 0.067 0.000 0.277 49 F C 1.372 177.248 175.800 0.127 0.000 0.925 49 F CA -0.497 57.584 58.000 0.135 0.000 1.193 49 F CB -0.775 38.284 39.000 0.098 0.000 1.128 49 F HN 0.205 nan 8.300 nan 0.000 0.740 53 T N -0.798 113.744 114.554 -0.020 0.000 2.867 53 T HA -0.044 4.347 4.350 0.068 0.000 0.268 53 T C 1.604 176.261 174.700 -0.071 0.000 1.057 53 T CA 1.805 63.883 62.100 -0.037 0.000 1.136 53 T CB -0.121 68.749 68.868 0.003 0.000 0.874 53 T HN 0.300 nan 8.240 nan 0.000 0.466 54 E N 0.623 120.794 120.200 -0.048 0.000 2.076 54 E HA 0.093 4.484 4.350 0.068 0.000 0.190 54 E C 2.199 178.764 176.600 -0.058 0.000 0.979 54 E CA 0.926 57.285 56.400 -0.069 0.000 0.807 54 E CB -0.198 29.515 29.700 0.021 0.000 0.761 54 E HN 0.557 nan 8.360 nan 0.000 0.454 55 I N 1.065 121.605 120.570 -0.051 0.000 2.179 55 I HA -0.270 3.941 4.170 0.068 0.000 0.242 55 I C 2.332 178.420 176.117 -0.048 0.000 1.088 55 I CA 1.093 62.393 61.300 -0.000 0.000 1.357 55 I CB -0.208 37.654 38.000 -0.230 0.000 1.051 55 I HN 0.088 nan 8.210 nan 0.000 0.409 56 I N 0.779 121.269 120.570 -0.134 0.000 2.286 56 I HA -0.276 3.935 4.170 0.068 0.000 0.248 56 I C 2.784 178.845 176.117 -0.094 0.000 1.115 56 I CA 1.266 62.493 61.300 -0.122 0.000 1.392 56 I CB -0.432 37.484 38.000 -0.140 0.000 1.065 56 I HN 0.192 nan 8.210 nan 0.000 0.418 57 A N 0.585 123.325 122.820 -0.133 0.000 1.902 57 A HA -0.196 4.165 4.320 0.068 0.000 0.217 57 A C 2.066 179.523 177.584 -0.211 0.000 1.181 57 A CA 1.515 53.434 52.037 -0.197 0.000 0.623 57 A CB -0.875 17.951 19.000 -0.289 0.000 0.818 57 A HN 0.321 nan 8.150 nan 0.000 0.443 58 F N -0.108 119.744 119.950 -0.165 0.000 2.206 58 F HA -0.076 4.491 4.527 0.067 0.000 0.298 58 F C 2.933 178.703 175.800 -0.049 0.000 1.090 58 F CA 1.359 59.263 58.000 -0.159 0.000 1.323 58 F CB -0.418 38.358 39.000 -0.372 0.000 1.028 58 F HN 0.253 nan 8.300 nan 0.000 0.492 59 S N 0.088 115.859 115.700 0.120 0.000 2.368 59 S HA -0.180 4.331 4.470 0.068 0.000 0.225 59 S C 2.055 176.687 174.600 0.053 0.000 1.030 59 S CA 1.533 59.774 58.200 0.069 0.000 0.999 59 S CB -0.341 62.860 63.200 0.002 0.000 0.844 59 S HN 0.315 nan 8.310 nan 0.000 0.459 60 N N 1.218 119.929 118.700 0.018 0.000 2.223 60 N HA 0.006 4.787 4.740 0.068 0.000 0.185 60 N C 1.353 176.889 175.510 0.042 0.000 1.016 60 N CA 0.838 53.892 53.050 0.008 0.000 0.863 60 N CB -0.231 38.240 38.487 -0.028 0.000 0.983 60 N HN 0.349 nan 8.380 nan 0.000 0.429 61 R N 0.192 120.747 120.500 0.092 0.000 2.362 61 R HA 0.325 4.706 4.340 0.068 0.000 0.227 61 R C 1.517 178.006 176.300 0.315 0.000 0.905 61 R CA 0.008 56.203 56.100 0.158 0.000 1.067 61 R CB -0.254 30.150 30.300 0.173 0.000 1.078 61 R HN 0.108 nan 8.270 nan 0.000 0.516 62 A N 2.228 125.210 122.820 0.270 0.000 1.948 62 A HA -0.238 4.123 4.320 0.068 0.000 0.220 62 A C 2.095 179.831 177.584 0.254 0.000 1.177 62 A CA 1.893 54.100 52.037 0.284 0.000 0.636 62 A CB -0.282 18.812 19.000 0.157 0.000 0.815 62 A HN 0.403 nan 8.150 nan 0.000 0.449 63 E N 0.165 120.459 120.200 0.158 0.000 2.106 63 E HA -0.238 4.153 4.350 0.068 0.000 0.192 63 E C 0.893 177.550 176.600 0.095 0.000 0.984 63 E CA 1.561 58.027 56.400 0.110 0.000 0.806 63 E CB -0.542 29.197 29.700 0.065 0.000 0.750 63 E HN 0.549 nan 8.360 nan 0.000 0.458 64 D N 0.256 120.697 120.400 0.068 0.000 2.144 64 D HA -0.118 4.562 4.640 0.068 0.000 0.199 64 D C 1.856 178.110 176.300 -0.077 0.000 0.984 64 D CA 0.992 54.961 54.000 -0.051 0.000 0.834 64 D CB -0.532 40.173 40.800 -0.159 0.000 0.955 64 D HN 0.273 nan 8.370 nan 0.000 0.465 65 F N 0.909 120.900 119.950 0.069 0.000 2.206 65 F HA 0.019 4.586 4.527 0.067 0.000 0.298 65 F C 2.559 178.406 175.800 0.079 0.000 1.090 65 F CA 0.691 58.742 58.000 0.085 0.000 1.323 65 F CB -0.191 38.878 39.000 0.115 0.000 1.028 65 F HN -0.204 nan 8.300 nan 0.000 0.492 66 R N 0.492 121.142 120.500 0.251 0.000 2.120 66 R HA -0.127 4.254 4.340 0.068 0.000 0.234 66 R C 1.908 178.279 176.300 0.119 0.000 1.123 66 R CA 1.111 57.314 56.100 0.172 0.000 0.975 66 R CB -0.261 30.123 30.300 0.140 0.000 0.866 66 R HN 0.240 nan 8.270 nan 0.000 0.446 67 K N 0.328 120.780 120.400 0.086 0.000 2.362 67 K HA -0.067 4.294 4.320 0.068 0.000 0.200 67 K C 1.201 177.834 176.600 0.055 0.000 1.046 67 K CA 0.776 57.096 56.287 0.055 0.000 0.952 67 K CB 0.141 32.657 32.500 0.027 0.000 0.753 67 K HN 0.225 nan 8.250 nan 0.000 0.466 68 L N -0.220 121.043 121.223 0.068 0.000 2.667 68 L HA 0.204 4.585 4.340 0.068 0.000 0.232 68 L C 0.687 177.614 176.870 0.095 0.000 1.138 68 L CA -0.164 54.712 54.840 0.060 0.000 0.921 68 L CB 0.207 42.286 42.059 0.034 0.000 1.180 68 L HN 0.238 nan 8.230 nan 0.000 0.487 69 G N 0.716 109.590 108.800 0.124 0.000 2.272 69 G HA2 -0.302 3.698 3.960 0.068 0.000 0.280 69 G HA3 -0.302 3.698 3.960 0.068 0.000 0.280 69 G C -0.176 174.853 174.900 0.214 0.000 1.067 69 G CA 0.246 45.438 45.100 0.152 0.000 0.902 69 G HN 0.410 nan 8.290 nan 0.000 0.500 70 C N 0.717 120.158 119.300 0.235 0.000 2.396 70 C HA 0.736 5.236 4.460 0.068 0.000 0.321 70 C C -0.054 175.071 174.990 0.224 0.000 1.233 70 C CA -1.072 58.118 59.018 0.286 0.000 1.440 70 C CB 1.209 29.173 27.740 0.374 0.000 2.110 70 C HN 0.469 nan 8.230 nan 0.000 0.473 71 E N 3.638 123.918 120.200 0.133 0.000 2.231 71 E HA 0.460 4.851 4.350 0.068 0.000 0.277 71 E C -0.731 175.801 176.600 -0.114 0.000 0.999 71 E CA -0.273 56.143 56.400 0.027 0.000 0.827 71 E CB 2.037 31.736 29.700 -0.000 0.000 1.101 71 E HN 0.557 nan 8.360 nan 0.000 0.393 72 V N 4.198 124.030 119.914 -0.136 0.000 2.435 72 V HA 0.412 4.573 4.120 0.068 0.000 0.290 72 V C -0.071 175.897 176.094 -0.211 0.000 1.030 72 V CA -0.610 61.545 62.300 -0.241 0.000 0.881 72 V CB 1.091 32.742 31.823 -0.287 0.000 0.983 72 V HN 0.428 nan 8.190 nan 0.000 0.445 73 L N 4.309 125.355 121.223 -0.294 0.000 2.410 73 L HA 0.777 5.158 4.340 0.068 0.000 0.270 73 L C 0.448 176.891 176.870 -0.712 0.000 0.983 73 L CA -0.442 54.165 54.840 -0.388 0.000 0.822 73 L CB 2.092 43.905 42.059 -0.409 0.000 1.285 73 L HN 0.734 nan 8.230 nan 0.000 0.409 74 G N 1.291 109.579 108.800 -0.853 0.000 2.434 74 G HA2 0.656 4.657 3.960 0.068 0.000 0.330 74 G HA3 0.656 4.657 3.960 0.068 0.000 0.330 74 G C -1.441 172.996 174.900 -0.772 0.000 1.155 74 G CA -0.588 43.653 45.100 -1.431 0.000 0.917 74 G HN 0.408 nan 8.290 nan 0.000 0.493 75 V N 0.285 119.775 119.914 -0.708 0.000 2.924 75 V HA 0.808 4.969 4.120 0.068 0.000 0.300 75 V C -0.542 175.156 176.094 -0.660 0.000 1.227 75 V CA 0.124 62.062 62.300 -0.603 0.000 0.954 75 V CB 1.875 33.190 31.823 -0.846 0.000 1.055 75 V HN 1.599 nan 8.190 nan 0.000 0.429 76 S N 3.876 119.266 115.700 -0.517 0.000 2.685 76 S HA 0.585 5.095 4.470 0.068 0.000 0.282 76 S C 0.707 175.183 174.600 -0.206 0.000 1.159 76 S CA -0.018 57.848 58.200 -0.556 0.000 0.833 76 S CB 1.264 63.894 63.200 -0.950 0.000 1.151 76 S HN 2.033 nan 8.310 nan 0.000 0.485 77 V N -1.657 118.164 119.914 -0.155 0.000 3.217 77 V HA 0.149 4.309 4.120 0.068 0.000 0.264 77 V C 0.362 176.383 176.094 -0.122 0.000 1.135 77 V CA 0.605 62.845 62.300 -0.100 0.000 1.142 77 V CB -1.298 30.482 31.823 -0.072 0.000 0.754 77 V HN 0.751 nan 8.190 nan 0.000 0.484 78 D N 2.466 122.780 120.400 -0.144 0.000 2.368 78 D HA 0.181 4.862 4.640 0.068 0.000 0.240 78 D C 0.732 176.807 176.300 -0.375 0.000 1.169 78 D CA 0.948 54.831 54.000 -0.195 0.000 0.906 78 D CB 1.418 42.139 40.800 -0.133 0.000 1.187 78 D HN 0.617 nan 8.370 nan 0.000 0.435 79 S N 0.547 116.086 115.700 -0.268 0.000 2.608 79 S HA -0.046 4.464 4.470 0.068 0.000 0.261 79 S C 1.242 175.559 174.600 -0.472 0.000 1.314 79 S CA -0.535 57.509 58.200 -0.259 0.000 0.992 79 S CB 1.324 64.527 63.200 0.005 0.000 0.935 79 S HN 0.505 nan 8.310 nan 0.000 0.564 80 Q N 0.475 119.979 119.800 -0.494 0.000 2.291 80 Q HA -0.092 4.289 4.340 0.068 0.000 0.205 80 Q C 1.393 177.169 176.000 -0.373 0.000 0.970 80 Q CA 1.356 56.837 55.803 -0.537 0.000 0.876 80 Q CB -0.741 27.401 28.738 -0.992 0.000 0.935 80 Q HN 0.774 nan 8.270 nan 0.000 0.455 81 F N 2.062 121.951 119.950 -0.102 0.000 2.206 81 F HA -0.020 4.548 4.527 0.068 0.000 0.298 81 F C 2.473 178.371 175.800 0.163 0.000 1.090 81 F CA 1.536 59.613 58.000 0.128 0.000 1.323 81 F CB -0.676 38.367 39.000 0.072 0.000 1.028 81 F HN 0.017 nan 8.300 nan 0.000 0.492 82 T N -1.431 113.273 114.554 0.250 0.000 2.777 82 T HA -0.162 4.229 4.350 0.068 0.000 0.266 82 T C 1.733 176.651 174.700 0.364 0.000 1.040 82 T CA 1.529 63.796 62.100 0.278 0.000 1.141 82 T CB -0.358 68.606 68.868 0.160 0.000 0.868 82 T HN 0.191 nan 8.240 nan 0.000 0.444 83 H N 0.848 120.053 119.070 0.226 0.000 2.289 83 H HA -0.033 4.564 4.556 0.068 0.000 0.296 83 H C 2.232 177.706 175.328 0.244 0.000 1.091 83 H CA 1.148 57.341 56.048 0.241 0.000 1.274 83 H CB -0.981 28.876 29.762 0.159 0.000 1.364 83 H HN 0.166 nan 8.280 nan 0.000 0.490 84 L N 0.774 122.227 121.223 0.383 0.000 2.042 84 L HA -0.109 4.271 4.340 0.068 0.000 0.210 84 L C 2.492 179.531 176.870 0.282 0.000 1.076 84 L CA 1.929 56.946 54.840 0.295 0.000 0.749 84 L CB -1.034 41.212 42.059 0.312 0.000 0.893 84 L HN 0.237 nan 8.230 nan 0.000 0.432 85 A N -1.377 121.656 122.820 0.354 0.000 1.917 85 A HA -0.295 4.065 4.320 0.068 0.000 0.219 85 A C 2.142 180.006 177.584 0.465 0.000 1.182 85 A CA 1.959 54.233 52.037 0.395 0.000 0.633 85 A CB -1.428 17.845 19.000 0.454 0.000 0.819 85 A HN 0.740 nan 8.150 nan 0.000 0.448 86 W N 0.243 121.608 121.300 0.107 0.000 2.418 86 W HA 0.014 4.714 4.660 0.067 0.000 0.292 86 W C 1.802 178.246 176.519 -0.125 0.000 1.213 86 W CA 0.851 58.028 57.345 -0.279 0.000 1.283 86 W CB -0.457 28.585 29.460 -0.697 0.000 1.119 86 W HN 0.313 nan 8.180 nan 0.000 0.542 87 I N 0.942 121.539 120.570 0.045 0.000 2.394 87 I HA -0.305 3.906 4.170 0.068 0.000 0.251 87 I C 1.503 177.618 176.117 -0.002 0.000 1.136 87 I CA 1.153 62.414 61.300 -0.066 0.000 1.425 87 I CB -0.516 37.475 38.000 -0.014 0.000 1.079 87 I HN -0.141 nan 8.210 nan 0.000 0.425 88 N N 0.315 119.068 118.700 0.088 0.000 2.449 88 N HA 0.020 4.801 4.740 0.068 0.000 0.191 88 N C -0.082 175.499 175.510 0.120 0.000 1.161 88 N CA 0.430 53.537 53.050 0.095 0.000 0.863 88 N CB 0.037 38.598 38.487 0.123 0.000 0.980 88 N HN 0.196 nan 8.380 nan 0.000 0.458 89 T N 2.289 116.926 114.554 0.138 0.000 2.767 89 T HA 0.339 4.730 4.350 0.068 0.000 0.284 89 T C -2.555 172.192 174.700 0.078 0.000 0.973 89 T CA -1.481 60.724 62.100 0.175 0.000 0.996 89 T CB 2.147 71.227 68.868 0.354 0.000 0.927 89 T HN -0.075 nan 8.240 nan 0.000 0.456 90 P HA 0.168 nan 4.420 nan 0.000 0.266 90 P C 0.773 178.085 177.300 0.021 0.000 1.195 90 P CA -0.247 62.873 63.100 0.034 0.000 0.768 90 P CB 0.682 32.409 31.700 0.044 0.000 0.838 91 R N 2.455 122.942 120.500 -0.022 0.000 2.105 91 R HA -0.163 4.217 4.340 0.068 0.000 0.239 91 R C 1.716 178.024 176.300 0.013 0.000 1.135 91 R CA 1.449 57.528 56.100 -0.036 0.000 0.967 91 R CB -0.339 29.924 30.300 -0.061 0.000 0.861 91 R HN 0.521 nan 8.270 nan 0.000 0.442 92 K N 0.719 121.134 120.400 0.025 0.000 2.280 92 K HA -0.152 4.208 4.320 0.068 0.000 0.202 92 K C 1.033 177.675 176.600 0.069 0.000 1.047 92 K CA 1.131 57.443 56.287 0.041 0.000 0.942 92 K CB 0.080 32.600 32.500 0.035 0.000 0.739 92 K HN 0.254 nan 8.250 nan 0.000 0.457 93 E N -0.823 119.431 120.200 0.089 0.000 2.419 93 E HA 0.071 4.462 4.350 0.068 0.000 0.190 93 E C 0.425 177.134 176.600 0.183 0.000 1.040 93 E CA 0.081 56.557 56.400 0.127 0.000 0.900 93 E CB 0.834 30.613 29.700 0.132 0.000 1.054 93 E HN 0.419 nan 8.360 nan 0.000 0.462 94 G N 0.379 109.282 108.800 0.171 0.000 2.157 94 G HA2 -0.237 3.764 3.960 0.068 0.000 0.239 94 G HA3 -0.237 3.764 3.960 0.068 0.000 0.239 94 G C 0.551 175.627 174.900 0.294 0.000 0.982 94 G CA -0.264 44.977 45.100 0.236 0.000 0.650 94 G HN 0.492 nan 8.290 nan 0.000 0.527 95 G N -1.072 107.820 108.800 0.154 0.000 2.543 95 G HA2 0.610 4.610 3.960 0.068 0.000 0.290 95 G HA3 0.610 4.610 3.960 0.068 0.000 0.290 95 G C 1.066 175.693 174.900 -0.455 0.000 1.310 95 G CA -0.268 44.798 45.100 -0.058 0.000 1.025 95 G HN 0.505 nan 8.290 nan 0.000 0.502 96 L N 0.104 120.878 121.223 -0.748 0.000 2.515 96 L HA 0.288 4.669 4.340 0.068 0.000 0.223 96 L C 1.740 178.408 176.870 -0.336 0.000 1.079 96 L CA 0.571 55.009 54.840 -0.670 0.000 0.857 96 L CB -0.697 40.844 42.059 -0.864 0.000 1.050 96 L HN 0.946 nan 8.230 nan 0.000 0.476 97 G N 0.920 109.586 108.800 -0.223 0.000 2.740 97 G HA2 -0.246 3.755 3.960 0.068 0.000 0.250 97 G HA3 -0.246 3.755 3.960 0.068 0.000 0.250 97 G C -2.571 172.258 174.900 -0.118 0.000 1.358 97 G CA -0.905 44.121 45.100 -0.122 0.000 0.897 97 G HN 0.066 nan 8.290 nan 0.000 0.567 98 P HA 0.429 nan 4.420 nan 0.000 0.268 98 P C 0.039 177.295 177.300 -0.073 0.000 1.204 98 P CA 0.115 63.179 63.100 -0.060 0.000 0.768 98 P CB 0.461 32.139 31.700 -0.037 0.000 0.842 99 L N 3.141 124.325 121.223 -0.065 0.000 2.341 99 L HA 0.408 4.789 4.340 0.068 0.000 0.267 99 L C 1.041 177.894 176.870 -0.028 0.000 1.009 99 L CA -0.661 54.141 54.840 -0.063 0.000 0.819 99 L CB 1.944 43.950 42.059 -0.088 0.000 1.323 99 L HN 0.266 nan 8.230 nan 0.000 0.425 100 N N 1.989 120.684 118.700 -0.010 0.000 2.236 100 N HA 0.226 5.007 4.740 0.068 0.000 0.196 100 N C -0.373 175.151 175.510 0.024 0.000 1.114 100 N CA 0.260 53.319 53.050 0.014 0.000 0.859 100 N CB 0.671 39.177 38.487 0.031 0.000 0.982 100 N HN 0.478 nan 8.380 nan 0.000 0.493 101 I N -2.584 117.991 120.570 0.009 0.000 2.785 101 I HA 0.618 4.829 4.170 0.068 0.000 0.302 101 I C -2.919 173.181 176.117 -0.030 0.000 1.069 101 I CA -2.582 58.720 61.300 0.003 0.000 1.045 101 I CB 2.135 40.147 38.000 0.019 0.000 1.236 101 I HN -0.361 nan 8.210 nan 0.000 0.429 102 P HA 0.252 nan 4.420 nan 0.000 0.271 102 P C -1.131 176.093 177.300 -0.127 0.000 1.216 102 P CA -0.146 62.926 63.100 -0.047 0.000 0.776 102 P CB 0.632 32.321 31.700 -0.019 0.000 0.881 103 L N 4.269 125.419 121.223 -0.122 0.000 2.318 103 L HA 0.338 4.718 4.340 0.068 0.000 0.277 103 L C -1.057 175.745 176.870 -0.113 0.000 1.008 103 L CA -0.461 54.236 54.840 -0.238 0.000 0.846 103 L CB 0.703 42.546 42.059 -0.359 0.000 1.220 103 L HN 0.171 nan 8.230 nan 0.000 0.423 104 L N 3.877 125.013 121.223 -0.144 0.000 2.350 104 L HA 0.678 5.058 4.340 0.068 0.000 0.275 104 L C 0.442 177.356 176.870 0.073 0.000 1.099 104 L CA 0.091 54.893 54.840 -0.065 0.000 0.808 104 L CB 1.298 43.225 42.059 -0.219 0.000 1.149 104 L HN 0.692 nan 8.230 nan 0.000 0.442 105 A N 1.219 124.043 122.820 0.006 0.000 2.290 105 A HA 0.479 4.840 4.320 0.068 0.000 0.310 105 A C -0.234 177.291 177.584 -0.098 0.000 1.202 105 A CA -0.292 51.693 52.037 -0.086 0.000 0.837 105 A CB 0.204 19.077 19.000 -0.211 0.000 1.139 105 A HN 0.699 nan 8.150 nan 0.000 0.509 106 D N 2.628 122.969 120.400 -0.098 0.000 3.010 106 D HA 0.276 4.957 4.640 0.068 0.000 0.347 106 D C 0.808 177.077 176.300 -0.052 0.000 1.340 106 D CA -0.181 53.782 54.000 -0.062 0.000 0.858 106 D CB 0.158 40.937 40.800 -0.035 0.000 1.111 106 D HN 0.100 nan 8.370 nan 0.000 0.482 107 V N 0.282 120.157 119.914 -0.066 0.000 2.594 107 V HA -0.186 3.975 4.120 0.068 0.000 0.253 107 V C 2.509 178.584 176.094 -0.032 0.000 1.069 107 V CA 2.229 64.496 62.300 -0.055 0.000 1.082 107 V CB -0.906 30.883 31.823 -0.057 0.000 0.680 107 V HN 0.626 nan 8.190 nan 0.000 0.469 108 T N -3.327 111.215 114.554 -0.020 0.000 3.088 108 T HA 0.007 4.397 4.350 0.068 0.000 0.259 108 T C 1.257 175.954 174.700 -0.004 0.000 1.122 108 T CA 0.386 62.481 62.100 -0.009 0.000 1.095 108 T CB -0.048 68.820 68.868 -0.001 0.000 0.930 108 T HN 0.323 nan 8.240 nan 0.000 0.508 109 R N -0.640 119.860 120.500 0.000 0.000 3.963 109 R HA -0.139 4.242 4.340 0.068 0.000 0.394 109 R C 1.219 177.536 176.300 0.029 0.000 1.131 109 R CA 0.975 57.081 56.100 0.010 0.000 1.059 109 R CB -2.237 28.061 30.300 -0.004 0.000 1.614 109 R HN 0.470 nan 8.270 nan 0.000 0.546 110 R N 0.813 121.335 120.500 0.037 0.000 2.081 110 R HA 0.046 4.427 4.340 0.068 0.000 0.235 110 R C 1.502 177.861 176.300 0.098 0.000 1.131 110 R CA 1.895 58.027 56.100 0.052 0.000 0.960 110 R CB -0.441 29.890 30.300 0.051 0.000 0.856 110 R HN 0.314 nan 8.270 nan 0.000 0.436 111 L N 0.141 121.445 121.223 0.135 0.000 2.017 111 L HA -0.073 4.308 4.340 0.068 0.000 0.208 111 L C 2.388 179.436 176.870 0.296 0.000 1.073 111 L CA 2.051 57.042 54.840 0.251 0.000 0.745 111 L CB -0.795 41.358 42.059 0.157 0.000 0.894 111 L HN 0.137 nan 8.230 nan 0.000 0.432 112 S N -0.757 115.066 115.700 0.206 0.000 2.359 112 S HA -0.229 4.282 4.470 0.068 0.000 0.224 112 S C 1.906 176.455 174.600 -0.085 0.000 1.035 112 S CA 1.455 59.613 58.200 -0.069 0.000 1.018 112 S CB -0.345 62.837 63.200 -0.030 0.000 0.876 112 S HN 0.467 nan 8.310 nan 0.000 0.448 113 E N 0.814 121.006 120.200 -0.013 0.000 2.077 113 E HA -0.154 4.236 4.350 0.068 0.000 0.193 113 E C 1.559 178.137 176.600 -0.037 0.000 0.989 113 E CA 1.190 57.577 56.400 -0.022 0.000 0.800 113 E CB -0.128 29.568 29.700 -0.007 0.000 0.746 113 E HN 0.359 nan 8.360 nan 0.000 0.452 114 D N -0.369 120.025 120.400 -0.010 0.000 2.219 114 D HA -0.134 4.547 4.640 0.068 0.000 0.205 114 D C 1.057 177.191 176.300 -0.276 0.000 0.970 114 D CA 1.064 55.007 54.000 -0.096 0.000 0.851 114 D CB -0.037 40.735 40.800 -0.048 0.000 0.943 114 D HN 0.279 nan 8.370 nan 0.000 0.488 115 Y N -0.316 119.839 120.300 -0.241 0.000 2.457 115 Y HA 0.272 4.862 4.550 0.067 0.000 0.263 115 Y C 1.679 177.422 175.900 -0.262 0.000 1.164 115 Y CA 0.238 58.082 58.100 -0.427 0.000 1.274 115 Y CB 0.521 38.516 38.460 -0.775 0.000 1.097 115 Y HN -0.017 nan 8.280 nan 0.000 0.523 116 G N 0.655 109.404 108.800 -0.085 0.000 2.198 116 G HA2 -0.290 3.710 3.960 0.068 0.000 0.260 116 G HA3 -0.290 3.710 3.960 0.068 0.000 0.260 116 G C 0.638 175.547 174.900 0.016 0.000 1.025 116 G CA 0.684 45.770 45.100 -0.024 0.000 0.769 116 G HN 0.586 nan 8.290 nan 0.000 0.507 117 V N -2.982 116.900 119.914 -0.053 0.000 3.427 117 V HA 0.661 4.821 4.120 0.068 0.000 0.305 117 V C 0.954 177.085 176.094 0.061 0.000 1.412 117 V CA -0.025 62.285 62.300 0.016 0.000 1.086 117 V CB 0.467 32.210 31.823 -0.133 0.000 0.964 117 V HN 0.461 nan 8.190 nan 0.000 0.439 118 L N 2.426 123.652 121.223 0.004 0.000 2.410 118 L HA 0.326 4.707 4.340 0.068 0.000 0.273 118 L C 0.622 177.505 176.870 0.021 0.000 1.144 118 L CA 0.260 55.092 54.840 -0.013 0.000 0.863 118 L CB 0.659 42.703 42.059 -0.025 0.000 1.140 118 L HN 0.364 nan 8.230 nan 0.000 0.463 119 K N 3.146 123.474 120.400 -0.121 0.000 2.171 119 K HA 0.071 4.431 4.320 0.068 0.000 0.274 119 K C 1.136 177.688 176.600 -0.080 0.000 1.110 119 K CA 0.458 56.636 56.287 -0.182 0.000 0.952 119 K CB 0.322 32.444 32.500 -0.630 0.000 1.309 119 K HN 0.884 nan 8.250 nan 0.000 0.414 120 T N 0.197 114.747 114.554 -0.006 0.000 2.778 120 T HA -0.215 4.175 4.350 0.068 0.000 0.269 120 T C 1.190 175.880 174.700 -0.016 0.000 1.050 120 T CA 1.681 63.776 62.100 -0.009 0.000 1.137 120 T CB -0.309 68.565 68.868 0.010 0.000 0.860 120 T HN 0.724 nan 8.240 nan 0.000 0.468 121 D N 1.089 121.482 120.400 -0.011 0.000 2.371 121 D HA -0.041 4.640 4.640 0.068 0.000 0.221 121 D C 1.635 177.919 176.300 -0.025 0.000 0.986 121 D CA 0.624 54.618 54.000 -0.011 0.000 0.899 121 D CB -0.322 40.480 40.800 0.003 0.000 0.902 121 D HN 0.636 nan 8.370 nan 0.000 0.530 122 E N -1.031 119.139 120.200 -0.049 0.000 2.485 122 E HA 0.237 4.627 4.350 0.068 0.000 0.213 122 E C 1.051 177.616 176.600 -0.058 0.000 0.923 122 E CA 0.284 56.651 56.400 -0.055 0.000 1.054 122 E CB 0.816 30.469 29.700 -0.078 0.000 1.077 122 E HN 0.305 nan 8.360 nan 0.000 0.509 123 G N 2.728 111.490 108.800 -0.062 0.000 2.143 123 G HA2 -0.266 3.734 3.960 0.068 0.000 0.248 123 G HA3 -0.266 3.734 3.960 0.068 0.000 0.248 123 G C 0.267 175.127 174.900 -0.067 0.000 0.991 123 G CA 0.818 45.885 45.100 -0.054 0.000 0.689 123 G HN 0.372 nan 8.290 nan 0.000 0.522 124 I N -2.865 117.647 120.570 -0.097 0.000 2.740 124 I HA 0.900 5.111 4.170 0.068 0.000 0.303 124 I C 0.295 176.333 176.117 -0.132 0.000 1.044 124 I CA -1.169 60.069 61.300 -0.103 0.000 1.064 124 I CB 2.138 40.077 38.000 -0.101 0.000 1.249 124 I HN 0.382 nan 8.210 nan 0.000 0.433 125 A N 3.645 126.419 122.820 -0.078 0.000 2.340 125 A HA 0.496 4.857 4.320 0.068 0.000 0.268 125 A C -0.798 176.769 177.584 -0.028 0.000 1.100 125 A CA -0.104 51.908 52.037 -0.041 0.000 0.803 125 A CB 0.115 19.156 19.000 0.068 0.000 1.043 125 A HN 0.639 nan 8.150 nan 0.000 0.488 126 Y N 0.346 120.667 120.300 0.035 0.000 2.296 126 Y HA 0.206 4.798 4.550 0.070 0.000 0.343 126 Y C 1.375 177.348 175.900 0.121 0.000 1.292 126 Y CA 0.342 58.483 58.100 0.068 0.000 1.490 126 Y CB 0.576 39.060 38.460 0.039 0.000 1.359 126 Y HN 0.586 nan 8.280 nan 0.000 0.599 127 R N 1.429 122.144 120.500 0.358 0.000 3.206 127 R HA 0.187 4.567 4.340 0.068 0.000 0.209 127 R C -0.109 176.324 176.300 0.223 0.000 1.632 127 R CA -0.079 56.199 56.100 0.296 0.000 1.234 127 R CB -0.806 29.644 30.300 0.251 0.000 1.270 127 R HN 0.691 nan 8.270 nan 0.000 0.665 128 G N 2.042 110.990 108.800 0.246 0.000 2.335 128 G HA2 0.455 4.456 3.960 0.068 0.000 0.316 128 G HA3 0.455 4.456 3.960 0.068 0.000 0.316 128 G C -1.011 173.944 174.900 0.092 0.000 1.129 128 G CA -0.565 44.582 45.100 0.078 0.000 0.899 128 G HN 0.383 nan 8.290 nan 0.000 0.448 129 L N 2.015 123.073 121.223 -0.274 0.000 2.362 129 L HA 0.851 5.232 4.340 0.068 0.000 0.275 129 L C -1.527 175.031 176.870 -0.522 0.000 0.998 129 L CA -0.963 53.785 54.840 -0.153 0.000 0.820 129 L CB 1.496 43.558 42.059 0.005 0.000 1.270 129 L HN 0.408 nan 8.230 nan 0.000 0.415 130 F N 5.066 125.082 119.950 0.111 0.000 2.547 130 F HA 0.546 5.115 4.527 0.071 0.000 0.316 130 F C -0.272 175.571 175.800 0.071 0.000 1.121 130 F CA -0.508 57.558 58.000 0.110 0.000 0.911 130 F CB 1.924 41.016 39.000 0.153 0.000 1.179 130 F HN 0.178 nan 8.300 nan 0.000 0.443 131 I N 4.790 125.482 120.570 0.204 0.000 2.362 131 I HA 0.465 4.676 4.170 0.068 0.000 0.289 131 I C -0.717 175.434 176.117 0.057 0.000 0.994 131 I CA -0.501 60.889 61.300 0.151 0.000 1.158 131 I CB 1.499 39.602 38.000 0.172 0.000 1.315 131 I HN 0.446 nan 8.210 nan 0.000 0.451 132 I N 5.438 126.013 120.570 0.009 0.000 2.433 132 I HA 0.244 4.455 4.170 0.068 0.000 0.292 132 I C -0.305 175.551 176.117 -0.435 0.000 1.001 132 I CA -0.756 60.475 61.300 -0.115 0.000 1.119 132 I CB 1.785 39.788 38.000 0.005 0.000 1.289 132 I HN 0.573 nan 8.210 nan 0.000 0.438 133 D N 4.198 124.232 120.400 -0.610 0.000 2.440 133 D HA 0.150 4.831 4.640 0.068 0.000 0.269 133 D C 1.368 177.323 176.300 -0.574 0.000 1.249 133 D CA -0.456 52.827 54.000 -1.196 0.000 1.055 133 D CB 0.403 40.750 40.800 -0.755 0.000 1.104 133 D HN 0.564 nan 8.370 nan 0.000 0.561 134 G N -1.233 107.344 108.800 -0.372 0.000 2.471 134 G HA2 -0.203 3.798 3.960 0.068 0.000 0.219 134 G HA3 -0.203 3.798 3.960 0.068 0.000 0.219 134 G C 1.093 175.959 174.900 -0.057 0.000 1.125 134 G CA 0.182 45.236 45.100 -0.076 0.000 0.775 134 G HN 0.404 nan 8.290 nan 0.000 0.548 135 K N 0.091 120.440 120.400 -0.085 0.000 2.444 135 K HA 0.177 4.538 4.320 0.068 0.000 0.193 135 K C 1.534 178.095 176.600 -0.065 0.000 1.024 135 K CA 0.463 56.715 56.287 -0.057 0.000 1.077 135 K CB 0.480 32.953 32.500 -0.045 0.000 0.833 135 K HN 0.310 nan 8.250 nan 0.000 0.517 136 G N 1.492 110.239 108.800 -0.087 0.000 2.143 136 G HA2 -0.226 3.775 3.960 0.068 0.000 0.249 136 G HA3 -0.226 3.775 3.960 0.068 0.000 0.249 136 G C 0.112 174.973 174.900 -0.066 0.000 0.981 136 G CA 0.004 45.065 45.100 -0.066 0.000 0.665 136 G HN 0.122 nan 8.290 nan 0.000 0.528 137 V N 1.207 121.063 119.914 -0.096 0.000 2.509 137 V HA 0.597 4.758 4.120 0.068 0.000 0.284 137 V C 0.817 176.854 176.094 -0.094 0.000 1.047 137 V CA -0.786 61.465 62.300 -0.082 0.000 0.952 137 V CB 1.647 33.424 31.823 -0.078 0.000 0.988 137 V HN 0.428 nan 8.190 nan 0.000 0.469 138 L N 6.614 127.810 121.223 -0.045 0.000 2.360 138 L HA 0.359 4.740 4.340 0.068 0.000 0.276 138 L C 1.120 177.936 176.870 -0.089 0.000 1.121 138 L CA 0.701 55.533 54.840 -0.014 0.000 0.845 138 L CB 0.397 42.492 42.059 0.061 0.000 1.143 138 L HN 0.529 nan 8.230 nan 0.000 0.452 139 R N 2.452 122.836 120.500 -0.193 0.000 2.344 139 R HA 0.321 4.702 4.340 0.068 0.000 0.209 139 R C -0.177 175.920 176.300 -0.339 0.000 0.886 139 R CA 0.091 55.929 56.100 -0.437 0.000 1.040 139 R CB 0.229 29.877 30.300 -1.087 0.000 1.114 139 R HN 0.630 nan 8.270 nan 0.000 0.547 140 Q N 0.378 120.114 119.800 -0.106 0.000 2.391 140 Q HA 0.472 4.852 4.340 0.068 0.000 0.279 140 Q C -1.575 174.475 176.000 0.083 0.000 1.028 140 Q CA -0.498 55.332 55.803 0.045 0.000 0.836 140 Q CB 2.613 31.428 28.738 0.129 0.000 1.414 140 Q HN 0.052 nan 8.270 nan 0.000 0.397 141 I N 1.587 122.184 120.570 0.045 0.000 2.466 141 I HA 0.416 4.626 4.170 0.068 0.000 0.289 141 I C -0.644 175.395 176.117 -0.129 0.000 1.026 141 I CA -0.434 60.811 61.300 -0.091 0.000 1.078 141 I CB 2.518 40.542 38.000 0.039 0.000 1.249 141 I HN 0.382 nan 8.210 nan 0.000 0.429 142 T N 5.476 119.876 114.554 -0.257 0.000 2.890 142 T HA 0.521 4.912 4.350 0.068 0.000 0.295 142 T C -0.704 173.898 174.700 -0.163 0.000 0.993 142 T CA -0.442 61.581 62.100 -0.129 0.000 0.979 142 T CB 1.586 70.427 68.868 -0.045 0.000 0.967 142 T HN 0.172 nan 8.240 nan 0.000 0.441 143 V N 4.323 124.177 119.914 -0.099 0.000 2.531 143 V HA 0.570 4.731 4.120 0.068 0.000 0.301 143 V C -0.596 175.476 176.094 -0.036 0.000 1.034 143 V CA -1.069 61.189 62.300 -0.071 0.000 0.865 143 V CB 1.948 33.719 31.823 -0.087 0.000 0.995 143 V HN 0.708 nan 8.190 nan 0.000 0.424 144 N N 2.104 120.818 118.700 0.023 0.000 2.370 144 N HA 0.415 5.196 4.740 0.068 0.000 0.303 144 N C -0.565 174.992 175.510 0.078 0.000 1.103 144 N CA -0.631 52.442 53.050 0.038 0.000 0.848 144 N CB 1.503 40.038 38.487 0.080 0.000 1.235 144 N HN 0.747 nan 8.380 nan 0.000 0.496 145 D N 0.393 120.821 120.400 0.047 0.000 2.362 145 D HA 0.056 4.737 4.640 0.068 0.000 0.238 145 D C 1.422 177.861 176.300 0.233 0.000 1.212 145 D CA -0.043 54.048 54.000 0.153 0.000 0.902 145 D CB 0.810 41.665 40.800 0.091 0.000 1.180 145 D HN 0.378 nan 8.370 nan 0.000 0.445 146 L N 1.575 122.971 121.223 0.289 0.000 2.079 146 L HA -0.115 4.266 4.340 0.068 0.000 0.210 146 L C -0.596 176.374 176.870 0.168 0.000 1.081 146 L CA 0.885 55.854 54.840 0.216 0.000 0.752 146 L CB -1.532 40.628 42.059 0.168 0.000 0.896 146 L HN 0.446 nan 8.230 nan 0.000 0.433 147 P HA -0.004 nan 4.420 nan 0.000 0.233 147 P C 0.052 177.414 177.300 0.103 0.000 1.167 147 P CA 0.843 64.012 63.100 0.115 0.000 0.770 147 P CB 0.219 31.973 31.700 0.090 0.000 0.837 148 V N -0.000 119.975 119.914 0.102 0.000 2.487 148 V HA 0.577 4.737 4.120 0.068 0.000 0.298 148 V C 0.849 176.996 176.094 0.089 0.000 1.028 148 V CA -0.922 61.426 62.300 0.081 0.000 0.860 148 V CB 1.402 33.263 31.823 0.062 0.000 0.991 148 V HN 0.008 nan 8.190 nan 0.000 0.427 149 G N 3.916 112.761 108.800 0.074 0.000 2.569 149 G HA2 0.443 4.444 3.960 0.068 0.000 0.249 149 G HA3 0.443 4.444 3.960 0.068 0.000 0.249 149 G C -0.016 174.913 174.900 0.048 0.000 1.216 149 G CA -0.387 44.753 45.100 0.068 0.000 0.845 149 G HN 0.672 nan 8.290 nan 0.000 0.568 150 R N -0.727 119.803 120.500 0.049 0.000 2.584 150 R HA 0.512 4.893 4.340 0.068 0.000 0.253 150 R C 0.208 176.493 176.300 -0.025 0.000 1.251 150 R CA -0.325 55.798 56.100 0.039 0.000 1.129 150 R CB 0.647 31.003 30.300 0.093 0.000 1.239 150 R HN 0.480 nan 8.270 nan 0.000 0.595 151 S N -0.405 115.278 115.700 -0.027 0.000 2.596 151 S HA 0.176 4.687 4.470 0.068 0.000 0.318 151 S C 0.819 175.349 174.600 -0.116 0.000 1.097 151 S CA -0.821 57.335 58.200 -0.072 0.000 1.080 151 S CB 1.351 64.537 63.200 -0.025 0.000 0.991 151 S HN 0.374 nan 8.310 nan 0.000 0.471 152 V N 4.484 124.224 119.914 -0.289 0.000 2.427 152 V HA -0.098 4.063 4.120 0.068 0.000 0.248 152 V C 2.086 178.145 176.094 -0.059 0.000 1.051 152 V CA 1.877 63.958 62.300 -0.366 0.000 1.048 152 V CB -0.503 30.952 31.823 -0.613 0.000 0.666 152 V HN 0.800 nan 8.190 nan 0.000 0.456 153 D N -0.002 120.353 120.400 -0.076 0.000 2.117 153 D HA -0.211 4.469 4.640 0.068 0.000 0.197 153 D C 2.176 178.483 176.300 0.012 0.000 0.987 153 D CA 1.640 55.614 54.000 -0.044 0.000 0.829 153 D CB 0.014 40.780 40.800 -0.057 0.000 0.961 153 D HN 0.493 nan 8.370 nan 0.000 0.460 154 E N 1.288 121.507 120.200 0.032 0.000 2.106 154 E HA -0.100 4.290 4.350 0.068 0.000 0.192 154 E C 1.912 178.600 176.600 0.146 0.000 0.984 154 E CA 1.307 57.751 56.400 0.074 0.000 0.806 154 E CB -0.255 29.482 29.700 0.062 0.000 0.750 154 E HN 0.163 nan 8.360 nan 0.000 0.458 155 A N 0.500 123.445 122.820 0.208 0.000 1.877 155 A HA -0.146 4.214 4.320 0.068 0.000 0.216 155 A C 2.211 180.034 177.584 0.399 0.000 1.186 155 A CA 1.563 53.811 52.037 0.351 0.000 0.620 155 A CB -0.895 18.412 19.000 0.513 0.000 0.822 155 A HN 0.387 nan 8.150 nan 0.000 0.443 156 L N -0.113 121.282 121.223 0.287 0.000 2.042 156 L HA -0.146 4.234 4.340 0.068 0.000 0.210 156 L C 2.494 179.398 176.870 0.057 0.000 1.076 156 L CA 2.409 57.241 54.840 -0.013 0.000 0.749 156 L CB -0.603 41.271 42.059 -0.307 0.000 0.893 156 L HN 0.483 nan 8.230 nan 0.000 0.432 157 R N -0.764 119.786 120.500 0.083 0.000 2.091 157 R HA -0.181 4.200 4.340 0.068 0.000 0.238 157 R C 2.285 178.699 176.300 0.190 0.000 1.136 157 R CA 1.957 58.135 56.100 0.130 0.000 0.959 157 R CB -0.366 29.994 30.300 0.099 0.000 0.856 157 R HN 0.442 nan 8.270 nan 0.000 0.437 158 L N -0.079 121.262 121.223 0.197 0.000 2.056 158 L HA -0.159 4.221 4.340 0.068 0.000 0.207 158 L C 2.464 179.521 176.870 0.312 0.000 1.078 158 L CA 0.901 55.883 54.840 0.235 0.000 0.749 158 L CB -0.367 41.884 42.059 0.320 0.000 0.901 158 L HN 0.057 nan 8.230 nan 0.000 0.433 159 V N -0.343 119.752 119.914 0.302 0.000 2.332 159 V HA -0.338 3.822 4.120 0.068 0.000 0.248 159 V C 2.469 178.589 176.094 0.044 0.000 1.055 159 V CA 1.845 64.264 62.300 0.198 0.000 1.038 159 V CB -0.600 31.356 31.823 0.222 0.000 0.651 159 V HN 0.504 nan 8.190 nan 0.000 0.450 160 Q N -0.248 119.615 119.800 0.104 0.000 2.084 160 Q HA -0.159 4.222 4.340 0.068 0.000 0.202 160 Q C 2.395 178.440 176.000 0.074 0.000 0.978 160 Q CA 1.827 57.724 55.803 0.157 0.000 0.844 160 Q CB -0.433 28.491 28.738 0.310 0.000 0.898 160 Q HN 0.687 nan 8.270 nan 0.000 0.426 161 A N 0.203 122.984 122.820 -0.064 0.000 1.873 161 A HA -0.144 4.217 4.320 0.068 0.000 0.215 161 A C 1.748 179.069 177.584 -0.438 0.000 1.186 161 A CA 1.054 52.733 52.037 -0.595 0.000 0.616 161 A CB -0.684 17.995 19.000 -0.535 0.000 0.823 161 A HN 0.297 nan 8.150 nan 0.000 0.442 162 F N 0.361 120.269 119.950 -0.070 0.000 2.171 162 F HA -0.179 4.395 4.527 0.078 0.000 0.300 162 F C 2.739 178.545 175.800 0.010 0.000 1.090 162 F CA 1.793 59.808 58.000 0.024 0.000 1.293 162 F CB -0.528 38.595 39.000 0.204 0.000 1.013 162 F HN 0.298 nan 8.300 nan 0.000 0.486 163 Q N -1.448 118.370 119.800 0.029 0.000 2.124 163 Q HA -0.247 4.134 4.340 0.068 0.000 0.202 163 Q C 2.058 178.081 176.000 0.038 0.000 0.977 163 Q CA 1.709 57.504 55.803 -0.014 0.000 0.850 163 Q CB -0.513 28.149 28.738 -0.126 0.000 0.901 163 Q HN 0.495 nan 8.270 nan 0.000 0.429 164 Y N 1.488 121.740 120.300 -0.081 0.000 2.145 164 Y HA -0.273 4.322 4.550 0.075 0.000 0.286 164 Y C 2.769 178.680 175.900 0.018 0.000 1.145 164 Y CA 2.072 60.169 58.100 -0.005 0.000 1.148 164 Y CB -0.377 37.928 38.460 -0.259 0.000 0.981 164 Y HN 0.240 nan 8.280 nan 0.000 0.507 165 T N -2.650 111.923 114.554 0.032 0.000 2.788 165 T HA -0.176 4.215 4.350 0.068 0.000 0.268 165 T C 1.571 176.274 174.700 0.006 0.000 1.044 165 T CA 1.551 63.653 62.100 0.004 0.000 1.139 165 T CB -0.517 68.320 68.868 -0.052 0.000 0.867 165 T HN 0.250 nan 8.240 nan 0.000 0.454 166 D N 1.658 122.082 120.400 0.040 0.000 2.097 166 D HA -0.061 4.619 4.640 0.068 0.000 0.195 166 D C 2.256 178.509 176.300 -0.078 0.000 0.989 166 D CA 1.345 55.365 54.000 0.034 0.000 0.827 166 D CB -0.243 40.620 40.800 0.106 0.000 0.966 166 D HN 0.654 nan 8.370 nan 0.000 0.456 167 E N -1.028 119.054 120.200 -0.196 0.000 2.230 167 E HA -0.060 4.330 4.350 0.068 0.000 0.192 167 E C 1.338 177.556 176.600 -0.637 0.000 0.987 167 E CA 0.596 56.744 56.400 -0.421 0.000 0.841 167 E CB 0.110 29.471 29.700 -0.565 0.000 0.783 167 E HN 0.461 nan 8.360 nan 0.000 0.481 168 H N -1.638 117.270 119.070 -0.269 0.000 2.740 168 H HA 0.256 4.853 4.556 0.069 0.000 0.265 168 H C 1.005 176.265 175.328 -0.114 0.000 0.978 168 H CA 0.396 56.301 56.048 -0.238 0.000 1.198 168 H CB 1.432 30.938 29.762 -0.426 0.000 1.467 168 H HN 0.219 nan 8.280 nan 0.000 0.511 169 G N 0.810 109.609 108.800 -0.002 0.000 2.160 169 G HA2 -0.278 3.723 3.960 0.068 0.000 0.251 169 G HA3 -0.278 3.723 3.960 0.068 0.000 0.251 169 G C -0.120 174.794 174.900 0.023 0.000 1.008 169 G CA 0.308 45.413 45.100 0.008 0.000 0.724 169 G HN 0.461 nan 8.290 nan 0.000 0.514 170 E N -1.144 119.080 120.200 0.041 0.000 2.320 170 E HA 0.657 5.047 4.350 0.068 0.000 0.264 170 E C 0.227 176.810 176.600 -0.029 0.000 0.923 170 E CA -0.637 55.776 56.400 0.022 0.000 0.796 170 E CB 2.639 32.382 29.700 0.072 0.000 1.262 170 E HN 0.640 nan 8.360 nan 0.000 0.428 171 V N -1.997 117.859 119.914 -0.097 0.000 2.769 171 V HA 0.517 4.677 4.120 0.068 0.000 0.312 171 V C -0.411 175.529 176.094 -0.257 0.000 1.058 171 V CA -0.873 61.331 62.300 -0.161 0.000 0.952 171 V CB 1.439 33.182 31.823 -0.134 0.000 1.019 171 V HN 0.733 nan 8.190 nan 0.000 0.445 172 C N 4.684 123.774 119.300 -0.349 0.000 2.285 172 C HA 0.630 5.131 4.460 0.068 0.000 0.335 172 C C -1.590 173.264 174.990 -0.227 0.000 1.267 172 C CA -0.456 58.302 59.018 -0.434 0.000 1.762 172 C CB 0.077 27.381 27.740 -0.727 0.000 2.365 172 C HN 0.867 nan 8.230 nan 0.000 0.527 173 P HA 0.241 nan 4.420 nan 0.000 0.272 173 P C -0.314 176.985 177.300 -0.001 0.000 1.254 173 P CA -0.094 62.941 63.100 -0.107 0.000 0.795 173 P CB 0.444 32.078 31.700 -0.110 0.000 1.022 174 A N 0.920 123.745 122.820 0.010 0.000 2.565 174 A HA 0.369 4.730 4.320 0.068 0.000 0.237 174 A C 1.502 179.123 177.584 0.063 0.000 1.053 174 A CA 0.716 52.774 52.037 0.035 0.000 0.755 174 A CB -1.516 17.507 19.000 0.039 0.000 0.980 174 A HN 0.908 nan 8.150 nan 0.000 0.506 175 G N 0.676 109.516 108.800 0.066 0.000 2.175 175 G HA2 -0.314 3.686 3.960 0.068 0.000 0.265 175 G HA3 -0.314 3.686 3.960 0.068 0.000 0.265 175 G C 0.267 175.213 174.900 0.076 0.000 0.979 175 G CA 0.605 45.740 45.100 0.058 0.000 0.663 175 G HN 1.683 nan 8.290 nan 0.000 0.533 176 W N 1.506 122.753 121.300 -0.089 0.000 2.314 176 W HA 0.485 5.171 4.660 0.043 0.000 0.339 176 W C 0.522 176.970 176.519 -0.118 0.000 1.293 176 W CA 0.672 57.945 57.345 -0.120 0.000 1.288 176 W CB 0.419 29.777 29.460 -0.170 0.000 1.186 176 W HN 0.199 nan 8.180 nan 0.000 0.566 177 K N 5.932 125.739 120.400 -0.987 0.000 2.482 177 K HA 0.369 4.730 4.320 0.068 0.000 0.257 177 K C -2.514 172.995 176.600 -1.819 0.000 0.969 177 K CA -2.131 53.502 56.287 -1.091 0.000 0.842 177 K CB 1.768 33.970 32.500 -0.497 0.000 1.359 177 K HN 0.089 nan 8.250 nan 0.000 0.441 178 P HA -0.096 nan 4.420 nan 0.000 0.261 178 P C 0.477 177.420 177.300 -0.595 0.000 1.173 178 P CA 1.390 63.989 63.100 -0.835 0.000 0.760 178 P CB 0.341 31.838 31.700 -0.339 0.000 0.783 179 G N 1.696 110.227 108.800 -0.448 0.000 2.234 179 G HA2 -0.228 3.773 3.960 0.068 0.000 0.235 179 G HA3 -0.228 3.773 3.960 0.068 0.000 0.235 179 G C 0.487 175.215 174.900 -0.286 0.000 0.997 179 G CA -0.063 44.869 45.100 -0.280 0.000 0.623 179 G HN 0.580 nan 8.290 nan 0.000 0.514 180 S N 1.541 116.940 115.700 -0.501 0.000 2.585 180 S HA 0.471 4.981 4.470 0.068 0.000 0.273 180 S C 0.108 174.669 174.600 -0.065 0.000 1.339 180 S CA -0.422 57.584 58.200 -0.322 0.000 1.028 180 S CB 0.930 63.810 63.200 -0.533 0.000 0.906 180 S HN 0.365 nan 8.310 nan 0.000 0.528 181 D N 1.955 122.408 120.400 0.089 0.000 2.382 181 D HA 0.321 5.002 4.640 0.068 0.000 0.240 181 D C 0.584 176.986 176.300 0.170 0.000 1.146 181 D CA 0.326 54.429 54.000 0.172 0.000 0.897 181 D CB 0.746 41.736 40.800 0.316 0.000 1.197 181 D HN 0.604 nan 8.370 nan 0.000 0.432 182 T N -2.008 112.607 114.554 0.102 0.000 2.926 182 T HA 0.764 5.154 4.350 0.068 0.000 0.289 182 T C 0.078 174.706 174.700 -0.120 0.000 1.054 182 T CA -0.891 61.188 62.100 -0.036 0.000 1.015 182 T CB 0.903 69.763 68.868 -0.013 0.000 1.167 182 T HN 0.230 nan 8.240 nan 0.000 0.526 183 I N 0.765 121.184 120.570 -0.251 0.000 2.474 183 I HA 0.407 4.618 4.170 0.068 0.000 0.294 183 I C -0.068 175.963 176.117 -0.143 0.000 1.005 183 I CA -1.185 59.938 61.300 -0.295 0.000 1.113 183 I CB 2.033 39.708 38.000 -0.541 0.000 1.289 183 I HN 0.521 nan 8.210 nan 0.000 0.436 184 K N 6.704 127.054 120.400 -0.084 0.000 2.312 184 K HA 0.223 4.584 4.320 0.068 0.000 0.287 184 K C -2.122 174.456 176.600 -0.037 0.000 1.062 184 K CA -1.272 54.995 56.287 -0.033 0.000 0.934 184 K CB 0.517 33.017 32.500 -0.001 0.000 1.027 184 K HN 0.318 nan 8.250 nan 0.000 0.478 185 P HA 0.009 nan 4.420 nan 0.000 0.220 185 P C -1.623 175.686 177.300 0.015 0.000 1.806 185 P CA -0.276 62.818 63.100 -0.011 0.000 0.976 185 P CB -0.405 31.287 31.700 -0.014 0.000 1.952 186 N N -1.829 116.888 118.700 0.029 0.000 2.331 186 N HA 0.153 4.934 4.740 0.068 0.000 0.280 186 N C 0.575 176.124 175.510 0.066 0.000 1.155 186 N CA -1.004 52.071 53.050 0.041 0.000 0.822 186 N CB 0.798 39.304 38.487 0.032 0.000 1.619 186 N HN -0.334 nan 8.380 nan 0.000 0.476 187 V N 0.476 120.432 119.914 0.069 0.000 2.231 187 V HA -0.310 3.851 4.120 0.068 0.000 0.250 187 V C 1.263 177.416 176.094 0.098 0.000 1.058 187 V CA 2.315 64.668 62.300 0.088 0.000 1.022 187 V CB -0.583 31.277 31.823 0.062 0.000 0.640 187 V HN 0.763 nan 8.190 nan 0.000 0.445 188 D N -0.357 120.086 120.400 0.072 0.000 2.123 188 D HA -0.116 4.565 4.640 0.068 0.000 0.200 188 D C 1.886 178.230 176.300 0.074 0.000 0.976 188 D CA 1.278 55.320 54.000 0.071 0.000 0.831 188 D CB -0.384 40.447 40.800 0.051 0.000 0.974 188 D HN 0.450 nan 8.370 nan 0.000 0.469 189 D N 0.049 120.485 120.400 0.061 0.000 2.277 189 D HA -0.075 4.606 4.640 0.068 0.000 0.208 189 D C 2.069 178.397 176.300 0.048 0.000 0.962 189 D CA 0.565 54.595 54.000 0.050 0.000 0.865 189 D CB -0.150 40.671 40.800 0.035 0.000 0.939 189 D HN 0.174 nan 8.370 nan 0.000 0.510 190 S N 0.463 116.200 115.700 0.062 0.000 2.447 190 S HA -0.085 4.425 4.470 0.068 0.000 0.233 190 S C 1.707 176.360 174.600 0.090 0.000 1.006 190 S CA 0.445 58.657 58.200 0.019 0.000 0.957 190 S CB -0.004 63.260 63.200 0.106 0.000 0.773 190 S HN -0.016 nan 8.310 nan 0.000 0.507 191 K N 1.787 122.308 120.400 0.201 0.000 2.209 191 K HA -0.042 4.318 4.320 0.068 0.000 0.204 191 K C 1.899 178.595 176.600 0.158 0.000 1.048 191 K CA 1.338 57.775 56.287 0.250 0.000 0.940 191 K CB -0.471 32.136 32.500 0.178 0.000 0.729 191 K HN 0.700 nan 8.250 nan 0.000 0.451 192 E N -0.217 120.041 120.200 0.097 0.000 2.077 192 E HA -0.219 4.172 4.350 0.068 0.000 0.193 192 E C 1.960 178.609 176.600 0.081 0.000 0.989 192 E CA 1.213 57.658 56.400 0.075 0.000 0.800 192 E CB -0.340 29.397 29.700 0.062 0.000 0.746 192 E HN 0.362 nan 8.360 nan 0.000 0.452 193 Y N 0.583 120.827 120.300 -0.093 0.000 2.133 193 Y HA -0.215 4.354 4.550 0.031 0.000 0.287 193 Y C 1.904 177.789 175.900 -0.025 0.000 1.134 193 Y CA 1.440 59.464 58.100 -0.127 0.000 1.133 193 Y CB -0.257 37.936 38.460 -0.445 0.000 0.987 193 Y HN -0.106 nan 8.280 nan 0.000 0.502 194 F N 0.491 120.577 119.950 0.226 0.000 2.171 194 F HA -0.193 4.359 4.527 0.042 0.000 0.300 194 F C 2.900 178.711 175.800 0.019 0.000 1.090 194 F CA 1.489 59.564 58.000 0.125 0.000 1.293 194 F CB -1.287 37.810 39.000 0.161 0.000 1.013 194 F HN 0.229 nan 8.300 nan 0.000 0.486 195 S N -0.198 115.612 115.700 0.183 0.000 2.406 195 S HA -0.191 4.320 4.470 0.068 0.000 0.228 195 S C 1.964 176.568 174.600 0.006 0.000 1.020 195 S CA 1.081 59.334 58.200 0.088 0.000 0.965 195 S CB -0.515 62.731 63.200 0.076 0.000 0.798 195 S HN 0.496 nan 8.310 nan 0.000 0.488 196 K N 0.356 120.730 120.400 -0.043 0.000 2.243 196 K HA 0.033 4.394 4.320 0.068 0.000 0.201 196 K C 1.635 178.027 176.600 -0.347 0.000 1.051 196 K CA 0.772 56.959 56.287 -0.167 0.000 0.970 196 K CB -0.148 32.260 32.500 -0.153 0.000 0.755 196 K HN 0.512 nan 8.250 nan 0.000 0.465 197 H N -0.230 118.663 119.070 -0.295 0.000 2.551 197 H HA 0.215 4.814 4.556 0.071 0.000 0.271 197 H C -0.037 175.217 175.328 -0.124 0.000 0.984 197 H CA 0.024 55.895 56.048 -0.294 0.000 1.164 197 H CB 0.553 29.945 29.762 -0.615 0.000 1.437 197 H HN 0.191 nan 8.280 nan 0.000 0.550 198 N N 0.000 118.702 118.700 0.003 0.000 1.763 198 N HA 0.000 4.781 4.740 0.068 0.000 0.220 198 N CA 0.000 53.068 53.050 0.029 0.000 0.885 198 N CB 0.000 38.535 38.487 0.079 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667