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 1mqd_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.511 32.500 0.019 0.000 1.064 2 T N 2.221 116.790 114.554 0.026 0.000 2.853 2 T HA 0.175 4.502 4.350 -0.039 0.000 0.298 2 T C -0.233 174.481 174.700 0.024 0.000 0.978 2 T CA -0.008 62.122 62.100 0.051 0.000 1.152 2 T CB 0.990 69.880 68.868 0.037 0.000 0.914 2 T HN -0.031 nan 8.240 nan 0.000 0.539 3 V N 5.440 125.374 119.914 0.032 0.000 2.470 3 V HA 0.104 4.201 4.120 -0.039 0.000 0.276 3 V C 0.494 176.597 176.094 0.014 0.000 1.040 3 V CA -0.471 61.783 62.300 -0.076 0.000 1.008 3 V CB 1.039 32.645 31.823 -0.362 0.000 0.990 3 V HN 0.639 nan 8.190 nan 0.000 0.477 4 V N 6.824 126.723 119.914 -0.025 0.000 2.389 4 V HA 0.197 4.294 4.120 -0.039 0.000 0.264 4 V C 0.169 176.256 176.094 -0.012 0.000 1.049 4 V CA -0.240 62.060 62.300 0.001 0.000 0.932 4 V CB 1.313 33.127 31.823 -0.015 0.000 1.011 4 V HN 0.616 nan 8.190 nan 0.000 0.475 5 V N 4.547 124.481 119.914 0.034 0.000 2.383 5 V HA 0.343 4.440 4.120 -0.039 0.000 0.275 5 V C 0.490 176.566 176.094 -0.030 0.000 1.036 5 V CA -0.182 62.122 62.300 0.007 0.000 0.889 5 V CB 1.698 33.561 31.823 0.067 0.000 0.985 5 V HN 0.894 nan 8.190 nan 0.000 0.459 6 T N 3.823 118.342 114.554 -0.058 0.000 2.837 6 T HA 0.615 4.942 4.350 -0.039 0.000 0.285 6 T C -0.252 174.387 174.700 -0.102 0.000 0.984 6 T CA 0.030 62.084 62.100 -0.077 0.000 1.049 6 T CB 1.314 70.140 68.868 -0.070 0.000 0.947 6 T HN 0.921 nan 8.240 nan 0.000 0.472 7 T N 3.483 117.955 114.554 -0.138 0.000 2.681 7 T HA 0.678 5.005 4.350 -0.039 0.000 0.296 7 T C -1.699 172.879 174.700 -0.203 0.000 1.157 7 T CA -0.679 61.322 62.100 -0.166 0.000 1.025 7 T CB 1.204 69.969 68.868 -0.171 0.000 1.441 7 T HN 0.679 nan 8.240 nan 0.000 0.504 8 I N 1.559 121.993 120.570 -0.227 0.000 2.647 8 I HA 0.531 4.678 4.170 -0.039 0.000 0.295 8 I C -1.007 175.003 176.117 -0.178 0.000 1.078 8 I CA -1.290 59.862 61.300 -0.247 0.000 1.048 8 I CB 1.665 39.406 38.000 -0.430 0.000 1.239 8 I HN 0.581 nan 8.210 nan 0.000 0.421 9 L N 6.282 127.425 121.223 -0.132 0.000 2.536 9 L HA 0.242 4.559 4.340 -0.039 0.000 0.282 9 L C -0.631 176.214 176.870 -0.043 0.000 1.147 9 L CA 0.400 55.195 54.840 -0.075 0.000 0.936 9 L CB -0.259 41.775 42.059 -0.043 0.000 1.279 9 L HN 0.490 nan 8.230 nan 0.000 0.461 10 E N 1.987 122.173 120.200 -0.022 0.000 2.294 10 E HA 0.274 4.601 4.350 -0.039 0.000 0.272 10 E C -1.043 175.569 176.600 0.020 0.000 0.896 10 E CA -0.369 56.059 56.400 0.047 0.000 0.802 10 E CB 1.488 31.247 29.700 0.099 0.000 1.267 10 E HN 0.315 nan 8.360 nan 0.000 0.406 11 S N 5.719 121.382 115.700 -0.061 0.000 2.549 11 S HA 0.267 4.713 4.470 -0.039 0.000 0.279 11 S C -1.876 172.293 174.600 -0.718 0.000 1.321 11 S CA -0.795 57.211 58.200 -0.324 0.000 1.054 11 S CB 0.932 64.032 63.200 -0.168 0.000 0.899 11 S HN 0.509 nan 8.310 nan 0.000 0.497 12 P HA 0.210 nan 4.420 nan 0.000 0.266 12 P C -0.089 176.682 177.300 -0.881 0.000 1.561 12 P CA -0.099 62.335 63.100 -1.109 0.000 1.089 12 P CB 0.000 30.863 31.700 -1.396 0.000 1.534 13 Y N 0.256 120.291 120.300 -0.443 0.000 2.153 13 Y HA -0.016 4.511 4.550 -0.038 0.000 0.289 13 Y C 1.429 177.154 175.900 -0.291 0.000 1.127 13 Y CA 1.190 59.142 58.100 -0.247 0.000 1.131 13 Y CB -0.187 38.208 38.460 -0.108 0.000 0.995 13 Y HN -0.235 nan 8.280 nan 0.000 0.505 14 V N 1.177 121.030 119.914 -0.102 0.000 2.612 14 V HA 0.361 4.458 4.120 -0.039 0.000 0.301 14 V C -0.642 175.391 176.094 -0.101 0.000 1.059 14 V CA -0.892 61.331 62.300 -0.130 0.000 0.886 14 V CB 1.694 33.439 31.823 -0.130 0.000 1.007 14 V HN 0.082 nan 8.190 nan 0.000 0.426 15 M N 4.614 124.171 119.600 -0.072 0.000 2.550 15 M HA 0.651 5.108 4.480 -0.039 0.000 0.292 15 M C -0.985 175.346 176.300 0.053 0.000 1.221 15 M CA -0.800 54.486 55.300 -0.024 0.000 0.873 15 M CB 2.472 35.039 32.600 -0.056 0.000 1.727 15 M HN 0.336 nan 8.290 nan 0.000 0.459 16 M N 1.983 121.583 119.600 -0.001 0.000 2.188 16 M HA 0.314 4.770 4.480 -0.039 0.000 0.354 16 M C -0.195 176.095 176.300 -0.017 0.000 1.342 16 M CA 0.105 55.348 55.300 -0.095 0.000 1.117 16 M CB -0.004 32.350 32.600 -0.409 0.000 1.670 16 M HN 0.532 nan 8.290 nan 0.000 0.466 17 K N 1.949 122.369 120.400 0.032 0.000 2.380 17 K HA 0.032 4.329 4.320 -0.039 0.000 0.267 17 K C 1.109 177.809 176.600 0.167 0.000 0.990 17 K CA -0.426 55.918 56.287 0.095 0.000 0.946 17 K CB 0.861 33.408 32.500 0.080 0.000 0.937 17 K HN 0.357 nan 8.250 nan 0.000 0.491 18 K N 1.542 122.024 120.400 0.137 0.000 2.103 18 K HA -0.143 4.154 4.320 -0.039 0.000 0.207 18 K C 1.096 177.768 176.600 0.119 0.000 1.048 18 K CA 1.470 57.844 56.287 0.146 0.000 0.930 18 K CB -0.347 32.205 32.500 0.086 0.000 0.716 18 K HN 0.648 nan 8.250 nan 0.000 0.444 19 N N 1.313 120.047 118.700 0.056 0.000 2.327 19 N HA -0.067 4.650 4.740 -0.039 0.000 0.231 19 N C 1.166 176.627 175.510 -0.081 0.000 1.130 19 N CA -0.021 53.008 53.050 -0.036 0.000 0.845 19 N CB -0.645 37.829 38.487 -0.021 0.000 1.073 19 N HN 0.368 nan 8.380 nan 0.000 0.496 20 H N 0.688 119.728 119.070 -0.050 0.000 2.390 20 H HA -0.083 4.450 4.556 -0.038 0.000 0.298 20 H C 0.577 175.853 175.328 -0.086 0.000 1.106 20 H CA 1.283 57.275 56.048 -0.094 0.000 1.297 20 H CB -0.327 29.362 29.762 -0.122 0.000 1.375 20 H HN 0.338 nan 8.280 nan 0.000 0.509 21 E N 0.232 120.042 120.200 -0.650 0.000 2.333 21 E HA -0.076 4.251 4.350 -0.039 0.000 0.198 21 E C 1.440 177.938 176.600 -0.170 0.000 1.007 21 E CA 0.584 56.776 56.400 -0.346 0.000 0.845 21 E CB 0.077 29.554 29.700 -0.372 0.000 0.766 21 E HN 0.466 nan 8.360 nan 0.000 0.507 22 M N 0.192 119.703 119.600 -0.149 0.000 2.371 22 M HA 0.214 4.671 4.480 -0.039 0.000 0.246 22 M C 0.490 176.752 176.300 -0.063 0.000 1.103 22 M CA 0.276 55.523 55.300 -0.087 0.000 1.010 22 M CB 0.015 32.570 32.600 -0.074 0.000 1.457 22 M HN -0.036 nan 8.290 nan 0.000 0.486 23 L N -0.232 120.952 121.223 -0.066 0.000 2.304 23 L HA 0.458 4.775 4.340 -0.039 0.000 0.268 23 L C 0.039 176.874 176.870 -0.058 0.000 1.010 23 L CA -0.689 54.119 54.840 -0.053 0.000 0.813 23 L CB 1.650 43.678 42.059 -0.052 0.000 1.315 23 L HN 0.047 nan 8.230 nan 0.000 0.445 24 E N -0.514 119.656 120.200 -0.051 0.000 2.312 24 E HA 0.509 4.836 4.350 -0.039 0.000 0.267 24 E C 0.037 176.611 176.600 -0.043 0.000 0.894 24 E CA -0.213 56.161 56.400 -0.044 0.000 0.773 24 E CB 2.079 31.762 29.700 -0.028 0.000 1.241 24 E HN 0.757 nan 8.360 nan 0.000 0.432 25 G N 2.691 111.476 108.800 -0.025 0.000 2.634 25 G HA2 -0.411 3.526 3.960 -0.039 0.000 0.309 25 G HA3 -0.411 3.526 3.960 -0.039 0.000 0.309 25 G C 0.703 175.630 174.900 0.045 0.000 1.265 25 G CA 0.635 45.742 45.100 0.012 0.000 0.998 25 G HN 0.635 nan 8.290 nan 0.000 0.551 26 N N 1.391 120.128 118.700 0.062 0.000 2.364 26 N HA -0.040 4.677 4.740 -0.039 0.000 0.183 26 N C 1.912 177.492 175.510 0.116 0.000 1.022 26 N CA 1.421 54.560 53.050 0.148 0.000 0.883 26 N CB -0.229 38.268 38.487 0.016 0.000 0.965 26 N HN 0.576 nan 8.380 nan 0.000 0.438 27 E N 0.674 120.883 120.200 0.015 0.000 2.409 27 E HA -0.056 4.270 4.350 -0.039 0.000 0.198 27 E C 1.580 178.139 176.600 -0.068 0.000 1.024 27 E CA 0.268 56.666 56.400 -0.003 0.000 0.861 27 E CB -0.036 29.656 29.700 -0.012 0.000 0.788 27 E HN 0.439 nan 8.360 nan 0.000 0.521 28 R N -0.415 119.948 120.500 -0.228 0.000 2.189 28 R HA -0.045 4.272 4.340 -0.039 0.000 0.218 28 R C 0.256 176.263 176.300 -0.488 0.000 1.074 28 R CA 0.669 56.514 56.100 -0.425 0.000 0.991 28 R CB 0.067 29.923 30.300 -0.740 0.000 0.883 28 R HN 0.116 nan 8.270 nan 0.000 0.457 29 Y N 0.354 120.672 120.300 0.030 0.000 2.528 29 Y HA 0.329 4.857 4.550 -0.036 0.000 0.335 29 Y C 0.134 176.041 175.900 0.011 0.000 1.093 29 Y CA -1.425 56.676 58.100 0.002 0.000 1.134 29 Y CB 1.235 39.686 38.460 -0.014 0.000 1.253 29 Y HN -0.015 nan 8.280 nan 0.000 0.478 30 E N -0.030 120.251 120.200 0.134 0.000 2.412 30 E HA 0.799 5.126 4.350 -0.039 0.000 0.279 30 E C -0.772 175.647 176.600 -0.302 0.000 0.984 30 E CA -1.151 55.275 56.400 0.043 0.000 0.788 30 E CB 2.519 32.333 29.700 0.189 0.000 1.277 30 E HN 0.949 nan 8.360 nan 0.000 0.455 31 G N 0.226 108.552 108.800 -0.791 0.000 2.369 31 G HA2 -0.120 3.817 3.960 -0.039 0.000 0.307 31 G HA3 -0.120 3.817 3.960 -0.039 0.000 0.307 31 G C -0.601 173.484 174.900 -1.359 0.000 1.327 31 G CA -0.314 43.783 45.100 -1.671 0.000 0.963 31 G HN 0.619 nan 8.290 nan 0.000 0.590 32 Y N -0.075 119.335 120.300 -1.483 0.000 2.114 32 Y HA -0.139 4.383 4.550 -0.046 0.000 0.282 32 Y C 2.956 178.754 175.900 -0.170 0.000 1.165 32 Y CA 3.108 60.878 58.100 -0.551 0.000 1.148 32 Y CB -0.414 37.953 38.460 -0.156 0.000 0.972 32 Y HN 0.548 nan 8.280 nan 0.000 0.504 33 C N -1.022 118.360 119.300 0.136 0.000 2.448 33 C HA -0.041 4.396 4.460 -0.039 0.000 0.280 33 C C 2.748 177.692 174.990 -0.077 0.000 1.398 33 C CA 0.749 59.807 59.018 0.067 0.000 1.774 33 C CB -1.137 26.680 27.740 0.129 0.000 1.888 33 C HN 0.500 nan 8.230 nan 0.000 0.519 34 V N 1.013 120.867 119.914 -0.099 0.000 2.379 34 V HA -0.153 3.943 4.120 -0.039 0.000 0.245 34 V C 2.085 178.177 176.094 -0.004 0.000 1.044 34 V CA 2.061 64.346 62.300 -0.025 0.000 1.036 34 V CB -0.564 31.260 31.823 0.001 0.000 0.664 34 V HN 0.442 nan 8.190 nan 0.000 0.453 35 D N -0.075 120.307 120.400 -0.029 0.000 2.117 35 D HA -0.115 4.502 4.640 -0.039 0.000 0.198 35 D C 1.940 178.181 176.300 -0.099 0.000 0.982 35 D CA 0.942 54.946 54.000 0.007 0.000 0.828 35 D CB -0.227 40.635 40.800 0.104 0.000 0.967 35 D HN 0.315 nan 8.370 nan 0.000 0.464 36 L N 1.023 122.116 121.223 -0.217 0.000 2.046 36 L HA -0.048 4.268 4.340 -0.039 0.000 0.208 36 L C 2.097 178.836 176.870 -0.219 0.000 1.077 36 L CA 1.643 56.322 54.840 -0.269 0.000 0.747 36 L CB -0.831 40.995 42.059 -0.388 0.000 0.896 36 L HN -0.035 nan 8.230 nan 0.000 0.432 37 A N -0.444 122.249 122.820 -0.212 0.000 1.908 37 A HA -0.135 4.161 4.320 -0.039 0.000 0.218 37 A C 2.464 179.792 177.584 -0.427 0.000 1.181 37 A CA 1.938 53.783 52.037 -0.320 0.000 0.627 37 A CB -1.195 17.630 19.000 -0.291 0.000 0.818 37 A HN 0.577 nan 8.150 nan 0.000 0.445 38 A N -0.519 122.193 122.820 -0.180 0.000 1.902 38 A HA -0.158 4.139 4.320 -0.039 0.000 0.217 38 A C 1.983 179.506 177.584 -0.101 0.000 1.181 38 A CA 1.702 53.713 52.037 -0.043 0.000 0.623 38 A CB -0.430 18.623 19.000 0.089 0.000 0.818 38 A HN 0.483 nan 8.150 nan 0.000 0.443 39 E N -0.059 120.092 120.200 -0.081 0.000 2.051 39 E HA -0.141 4.186 4.350 -0.039 0.000 0.192 39 E C 2.041 178.648 176.600 0.011 0.000 0.991 39 E CA 1.125 57.525 56.400 -0.000 0.000 0.799 39 E CB -0.401 29.299 29.700 -0.000 0.000 0.748 39 E HN 0.727 nan 8.360 nan 0.000 0.449 40 I N 1.134 121.629 120.570 -0.124 0.000 2.179 40 I HA -0.265 3.881 4.170 -0.039 0.000 0.242 40 I C 2.540 178.448 176.117 -0.349 0.000 1.088 40 I CA 1.105 62.320 61.300 -0.141 0.000 1.357 40 I CB -0.382 37.549 38.000 -0.114 0.000 1.051 40 I HN 0.002 nan 8.210 nan 0.000 0.409 41 A N 0.717 123.139 122.820 -0.663 0.000 1.908 41 A HA -0.274 4.023 4.320 -0.039 0.000 0.218 41 A C 2.419 179.606 177.584 -0.661 0.000 1.181 41 A CA 1.977 53.252 52.037 -1.270 0.000 0.627 41 A CB -0.567 17.883 19.000 -0.916 0.000 0.818 41 A HN 0.379 nan 8.150 nan 0.000 0.445 42 K N -1.202 119.001 120.400 -0.328 0.000 2.026 42 K HA -0.209 4.088 4.320 -0.039 0.000 0.208 42 K C 1.900 178.348 176.600 -0.253 0.000 1.048 42 K CA 1.577 57.723 56.287 -0.235 0.000 0.929 42 K CB -0.375 32.007 32.500 -0.196 0.000 0.713 42 K HN 0.675 nan 8.250 nan 0.000 0.439 43 H N -0.684 118.284 119.070 -0.169 0.000 2.428 43 H HA -0.037 4.500 4.556 -0.033 0.000 0.296 43 H C 1.958 177.233 175.328 -0.089 0.000 1.062 43 H CA 1.316 57.301 56.048 -0.104 0.000 1.350 43 H CB 0.165 29.880 29.762 -0.078 0.000 1.403 43 H HN 0.325 nan 8.280 nan 0.000 0.533 44 C N -0.217 119.058 119.300 -0.042 0.000 2.696 44 C HA 0.259 4.695 4.460 -0.039 0.000 0.264 44 C C 1.565 176.576 174.990 0.035 0.000 1.288 44 C CA 0.538 59.577 59.018 0.035 0.000 1.717 44 C CB -0.438 27.412 27.740 0.184 0.000 1.893 44 C HN 0.782 nan 8.230 nan 0.000 0.577 45 G N 1.844 110.585 108.800 -0.098 0.000 2.298 45 G HA2 -0.222 3.715 3.960 -0.039 0.000 0.287 45 G HA3 -0.222 3.715 3.960 -0.039 0.000 0.287 45 G C -0.357 174.596 174.900 0.087 0.000 1.075 45 G CA 0.513 45.597 45.100 -0.026 0.000 0.960 45 G HN 0.769 nan 8.290 nan 0.000 0.502 46 F N -1.797 118.185 119.950 0.052 0.000 2.599 46 F HA 0.898 5.399 4.527 -0.044 0.000 0.311 46 F C -0.347 175.539 175.800 0.143 0.000 1.076 46 F CA -2.546 55.497 58.000 0.073 0.000 0.937 46 F CB 1.235 40.269 39.000 0.057 0.000 1.282 46 F HN -0.079 nan 8.300 nan 0.000 0.460 47 K N 2.061 122.729 120.400 0.446 0.000 2.118 47 K HA 0.426 4.723 4.320 -0.039 0.000 0.267 47 K C -1.231 175.668 176.600 0.498 0.000 0.991 47 K CA -0.415 56.073 56.287 0.336 0.000 0.916 47 K CB 1.751 34.336 32.500 0.141 0.000 1.041 47 K HN 0.919 nan 8.250 nan 0.000 0.455 48 Y N -1.645 118.787 120.300 0.220 0.000 2.625 48 Y HA 0.665 5.195 4.550 -0.033 0.000 0.338 48 Y C -1.043 174.918 175.900 0.102 0.000 1.123 48 Y CA -1.583 56.628 58.100 0.185 0.000 1.046 48 Y CB 1.290 39.933 38.460 0.304 0.000 1.299 48 Y HN 0.352 nan 8.280 nan 0.000 0.464 49 K N 2.019 122.490 120.400 0.119 0.000 2.502 49 K HA 0.549 4.845 4.320 -0.039 0.000 0.254 49 K C -1.880 174.792 176.600 0.120 0.000 0.947 49 K CA -0.482 55.825 56.287 0.033 0.000 0.834 49 K CB 1.107 33.622 32.500 0.025 0.000 1.112 49 K HN 0.855 nan 8.250 nan 0.000 0.427 50 L N 3.834 125.130 121.223 0.121 0.000 2.367 50 L HA 0.403 4.720 4.340 -0.039 0.000 0.275 50 L C 0.218 177.077 176.870 -0.019 0.000 1.129 50 L CA -0.226 54.648 54.840 0.057 0.000 0.839 50 L CB 1.067 43.127 42.059 0.001 0.000 1.133 50 L HN 0.827 nan 8.230 nan 0.000 0.453 51 T N 0.664 115.170 114.554 -0.081 0.000 2.900 51 T HA 0.580 4.907 4.350 -0.039 0.000 0.295 51 T C -0.491 174.124 174.700 -0.142 0.000 1.044 51 T CA -0.869 61.189 62.100 -0.070 0.000 0.995 51 T CB 1.866 70.721 68.868 -0.022 0.000 1.072 51 T HN 0.152 nan 8.240 nan 0.000 0.473 52 I N 3.048 123.548 120.570 -0.117 0.000 2.342 52 I HA 0.253 4.399 4.170 -0.039 0.000 0.291 52 I C 1.016 177.086 176.117 -0.079 0.000 1.010 52 I CA -1.143 60.080 61.300 -0.128 0.000 1.308 52 I CB 1.215 39.163 38.000 -0.086 0.000 1.400 52 I HN 0.709 nan 8.210 nan 0.000 0.488 53 V N 7.860 127.716 119.914 -0.096 0.000 2.583 53 V HA -0.025 4.072 4.120 -0.039 0.000 0.302 53 V C 1.675 177.744 176.094 -0.042 0.000 1.033 53 V CA 1.034 63.293 62.300 -0.069 0.000 1.194 53 V CB 0.788 32.554 31.823 -0.095 0.000 0.879 53 V HN 1.049 nan 8.190 nan 0.000 0.482 54 G N 5.262 114.051 108.800 -0.018 0.000 2.513 54 G HA2 -0.288 3.648 3.960 -0.039 0.000 0.219 54 G HA3 -0.288 3.648 3.960 -0.039 0.000 0.219 54 G C 0.884 175.783 174.900 -0.002 0.000 1.160 54 G CA 1.034 46.131 45.100 -0.005 0.000 0.767 54 G HN 1.046 nan 8.290 nan 0.000 0.571 55 D N -0.764 119.637 120.400 0.002 0.000 2.328 55 D HA 0.244 4.861 4.640 -0.039 0.000 0.221 55 D C 1.670 177.971 176.300 0.002 0.000 1.072 55 D CA 0.485 54.490 54.000 0.009 0.000 0.850 55 D CB -0.639 40.176 40.800 0.025 0.000 0.922 55 D HN 0.546 nan 8.370 nan 0.000 0.516 56 G N 0.319 109.104 108.800 -0.025 0.000 2.203 56 G HA2 -0.342 3.595 3.960 -0.039 0.000 0.263 56 G HA3 -0.342 3.595 3.960 -0.039 0.000 0.263 56 G C 0.077 174.945 174.900 -0.053 0.000 1.012 56 G CA 0.590 45.662 45.100 -0.047 0.000 0.749 56 G HN 0.501 nan 8.290 nan 0.000 0.512 57 K N -1.689 118.689 120.400 -0.038 0.000 2.221 57 K HA 0.606 4.902 4.320 -0.039 0.000 0.243 57 K C 0.656 177.228 176.600 -0.046 0.000 0.968 57 K CA -1.066 55.230 56.287 0.016 0.000 0.846 57 K CB 1.128 33.680 32.500 0.086 0.000 1.141 57 K HN 0.003 nan 8.250 nan 0.000 0.434 58 Y N 0.473 120.806 120.300 0.055 0.000 2.176 58 Y HA 0.065 4.590 4.550 -0.042 0.000 0.291 58 Y C 1.127 177.081 175.900 0.091 0.000 1.122 58 Y CA 1.178 59.309 58.100 0.052 0.000 1.128 58 Y CB 0.488 38.978 38.460 0.050 0.000 1.005 58 Y HN 0.787 nan 8.280 nan 0.000 0.509 59 G N -0.748 108.231 108.800 0.298 0.000 2.163 59 G HA2 0.489 4.426 3.960 -0.039 0.000 0.191 59 G HA3 0.489 4.426 3.960 -0.039 0.000 0.191 59 G C -1.693 173.439 174.900 0.387 0.000 1.517 59 G CA -0.443 44.847 45.100 0.317 0.000 1.024 59 G HN 0.433 nan 8.290 nan 0.000 0.664 60 A N 2.322 125.340 122.820 0.330 0.000 2.594 60 A HA 0.962 5.259 4.320 -0.039 0.000 0.291 60 A C -0.389 177.047 177.584 -0.247 0.000 1.105 60 A CA -0.790 51.310 52.037 0.104 0.000 0.694 60 A CB 1.908 20.928 19.000 0.033 0.000 1.291 60 A HN 1.192 nan 8.150 nan 0.000 0.410 61 R N 1.236 121.285 120.500 -0.752 0.000 2.445 61 R HA 0.318 4.635 4.340 -0.039 0.000 0.308 61 R C -1.127 174.891 176.300 -0.469 0.000 0.961 61 R CA -0.515 54.987 56.100 -0.996 0.000 0.862 61 R CB 1.070 30.318 30.300 -1.754 0.000 1.144 61 R HN 0.867 nan 8.270 nan 0.000 0.447 62 D N 2.763 122.975 120.400 -0.313 0.000 2.414 62 D HA 0.023 4.640 4.640 -0.039 0.000 0.242 62 D C 0.543 176.741 176.300 -0.171 0.000 1.129 62 D CA 0.326 54.219 54.000 -0.177 0.000 0.885 62 D CB 1.591 42.324 40.800 -0.111 0.000 1.198 62 D HN 0.712 nan 8.370 nan 0.000 0.437 63 A N 3.295 126.045 122.820 -0.117 0.000 2.067 63 A HA -0.145 4.152 4.320 -0.039 0.000 0.217 63 A C 1.456 179.002 177.584 -0.064 0.000 1.156 63 A CA 1.616 53.598 52.037 -0.091 0.000 0.683 63 A CB -0.070 18.892 19.000 -0.063 0.000 0.808 63 A HN 0.733 nan 8.150 nan 0.000 0.455 64 D N -1.779 118.587 120.400 -0.056 0.000 2.490 64 D HA -0.089 4.528 4.640 -0.039 0.000 0.244 64 D C 1.749 178.028 176.300 -0.036 0.000 0.979 64 D CA 1.522 55.499 54.000 -0.038 0.000 0.924 64 D CB -0.793 39.990 40.800 -0.029 0.000 1.075 64 D HN 0.289 nan 8.370 nan 0.000 0.488 65 T N -3.063 111.464 114.554 -0.044 0.000 3.043 65 T HA 0.087 4.414 4.350 -0.039 0.000 0.263 65 T C 0.875 175.557 174.700 -0.030 0.000 1.094 65 T CA 0.315 62.396 62.100 -0.033 0.000 1.127 65 T CB -0.158 68.690 68.868 -0.034 0.000 0.905 65 T HN 0.001 nan 8.240 nan 0.000 0.490 66 K N 0.299 120.658 120.400 -0.069 0.000 3.446 66 K HA -0.113 4.184 4.320 -0.039 0.000 0.312 66 K C -0.125 176.439 176.600 -0.060 0.000 1.329 66 K CA 0.418 56.654 56.287 -0.085 0.000 0.935 66 K CB -2.660 29.836 32.500 -0.007 0.000 1.281 66 K HN 0.572 nan 8.250 nan 0.000 0.457 67 I N 0.545 121.090 120.570 -0.042 0.000 2.428 67 I HA 0.164 4.310 4.170 -0.039 0.000 0.289 67 I C 0.554 176.697 176.117 0.043 0.000 1.019 67 I CA -0.577 60.783 61.300 0.100 0.000 1.351 67 I CB 0.461 38.487 38.000 0.043 0.000 1.412 67 I HN -0.041 nan 8.210 nan 0.000 0.513 68 W N 6.024 127.491 121.300 0.280 0.000 2.365 68 W HA 0.248 4.887 4.660 -0.034 0.000 0.316 68 W C 0.359 177.004 176.519 0.210 0.000 1.164 68 W CA -0.189 57.266 57.345 0.183 0.000 1.204 68 W CB 0.732 30.234 29.460 0.070 0.000 1.213 68 W HN 0.506 nan 8.180 nan 0.000 0.539 69 N N 1.434 120.337 118.700 0.338 0.000 2.725 69 N HA 0.786 5.502 4.740 -0.039 0.000 0.312 69 N C 0.621 176.263 175.510 0.220 0.000 1.295 69 N CA 0.045 53.233 53.050 0.230 0.000 0.914 69 N CB -0.139 38.425 38.487 0.129 0.000 1.177 69 N HN 0.685 nan 8.380 nan 0.000 0.601 70 G N -0.693 108.189 108.800 0.138 0.000 2.601 70 G HA2 -0.320 3.617 3.960 -0.039 0.000 0.261 70 G HA3 -0.320 3.617 3.960 -0.039 0.000 0.261 70 G C 0.668 175.606 174.900 0.063 0.000 1.289 70 G CA 0.592 45.746 45.100 0.090 0.000 0.920 70 G HN 0.675 nan 8.290 nan 0.000 0.571 71 M N -0.624 118.985 119.600 0.014 0.000 2.159 71 M HA -0.102 4.355 4.480 -0.039 0.000 0.263 71 M C 2.788 179.071 176.300 -0.029 0.000 1.063 71 M CA 1.972 57.258 55.300 -0.024 0.000 1.110 71 M CB -0.524 32.040 32.600 -0.059 0.000 1.374 71 M HN 0.378 nan 8.290 nan 0.000 0.411 72 V N 0.232 120.148 119.914 0.004 0.000 2.343 72 V HA -0.209 3.887 4.120 -0.039 0.000 0.247 72 V C 2.579 178.599 176.094 -0.123 0.000 1.051 72 V CA 2.219 64.454 62.300 -0.108 0.000 1.036 72 V CB -1.668 30.107 31.823 -0.079 0.000 0.654 72 V HN 0.629 nan 8.190 nan 0.000 0.451 73 G N -0.503 108.345 108.800 0.080 0.000 2.418 73 G HA2 -0.224 3.713 3.960 -0.039 0.000 0.217 73 G HA3 -0.224 3.713 3.960 -0.039 0.000 0.217 73 G C 1.438 176.404 174.900 0.110 0.000 1.158 73 G CA 0.801 46.005 45.100 0.172 0.000 0.771 73 G HN 0.585 nan 8.290 nan 0.000 0.545 74 E N 0.041 120.282 120.200 0.068 0.000 2.153 74 E HA -0.044 4.283 4.350 -0.039 0.000 0.194 74 E C 2.517 179.095 176.600 -0.036 0.000 0.988 74 E CA 0.455 56.880 56.400 0.043 0.000 0.811 74 E CB -0.133 29.573 29.700 0.010 0.000 0.746 74 E HN 0.425 nan 8.360 nan 0.000 0.466 75 L N 0.279 121.431 121.223 -0.119 0.000 2.068 75 L HA -0.117 4.199 4.340 -0.039 0.000 0.204 75 L C 2.502 179.226 176.870 -0.242 0.000 1.076 75 L CA 0.502 55.234 54.840 -0.179 0.000 0.753 75 L CB -0.367 41.551 42.059 -0.235 0.000 0.910 75 L HN 0.003 nan 8.230 nan 0.000 0.439 76 V N -0.798 118.890 119.914 -0.377 0.000 2.332 76 V HA -0.304 3.792 4.120 -0.039 0.000 0.248 76 V C 1.802 177.568 176.094 -0.548 0.000 1.055 76 V CA 1.833 63.791 62.300 -0.569 0.000 1.038 76 V CB -0.635 30.660 31.823 -0.880 0.000 0.651 76 V HN 0.376 nan 8.190 nan 0.000 0.450 77 Y N 0.178 120.457 120.300 -0.036 0.000 2.461 77 Y HA 0.463 4.992 4.550 -0.035 0.000 0.277 77 Y C 1.788 177.672 175.900 -0.027 0.000 1.182 77 Y CA 0.009 58.100 58.100 -0.015 0.000 1.276 77 Y CB -0.339 38.127 38.460 0.010 0.000 1.087 77 Y HN 0.306 nan 8.280 nan 0.000 0.519 78 G N 0.313 109.123 108.800 0.016 0.000 2.176 78 G HA2 -0.298 3.639 3.960 -0.039 0.000 0.252 78 G HA3 -0.298 3.639 3.960 -0.039 0.000 0.252 78 G C 1.223 176.130 174.900 0.011 0.000 1.024 78 G CA 0.409 45.508 45.100 -0.002 0.000 0.755 78 G HN 0.233 nan 8.290 nan 0.000 0.507 79 K N -0.490 119.926 120.400 0.026 0.000 2.361 79 K HA 0.528 4.825 4.320 -0.039 0.000 0.196 79 K C 1.192 177.787 176.600 -0.008 0.000 1.039 79 K CA 1.208 57.507 56.287 0.020 0.000 1.001 79 K CB 0.416 32.942 32.500 0.043 0.000 0.795 79 K HN 1.139 nan 8.250 nan 0.000 0.495 80 A N 0.642 123.444 122.820 -0.030 0.000 2.498 80 A HA 0.457 4.754 4.320 -0.039 0.000 0.298 80 A C -0.475 177.063 177.584 -0.077 0.000 1.075 80 A CA -0.638 51.370 52.037 -0.049 0.000 0.714 80 A CB 1.217 20.185 19.000 -0.054 0.000 1.299 80 A HN -0.063 nan 8.150 nan 0.000 0.407 81 D N 0.002 120.348 120.400 -0.091 0.000 2.366 81 D HA 0.219 4.836 4.640 -0.039 0.000 0.205 81 D C 0.048 176.260 176.300 -0.146 0.000 1.022 81 D CA 1.092 55.018 54.000 -0.123 0.000 0.868 81 D CB 0.809 41.522 40.800 -0.145 0.000 0.953 81 D HN 0.477 nan 8.370 nan 0.000 0.514 82 I N -0.320 120.172 120.570 -0.130 0.000 2.882 82 I HA 0.421 4.568 4.170 -0.039 0.000 0.298 82 I C -2.076 173.984 176.117 -0.095 0.000 1.462 82 I CA -0.802 60.422 61.300 -0.126 0.000 1.000 82 I CB 2.115 40.028 38.000 -0.145 0.000 1.340 82 I HN -0.205 nan 8.210 nan 0.000 0.462 83 A N 7.671 130.441 122.820 -0.085 0.000 2.304 83 A HA 0.795 5.092 4.320 -0.039 0.000 0.314 83 A C -1.097 176.474 177.584 -0.023 0.000 1.187 83 A CA -0.405 51.595 52.037 -0.061 0.000 0.810 83 A CB 0.734 19.695 19.000 -0.065 0.000 1.183 83 A HN 0.551 nan 8.150 nan 0.000 0.487 84 I N 2.639 123.185 120.570 -0.040 0.000 2.464 84 I HA 0.592 4.739 4.170 -0.039 0.000 0.277 84 I C 0.240 176.333 176.117 -0.040 0.000 1.040 84 I CA 0.093 61.364 61.300 -0.047 0.000 1.153 84 I CB 1.107 39.047 38.000 -0.100 0.000 1.274 84 I HN 0.803 nan 8.210 nan 0.000 0.469 85 A N 7.522 130.357 122.820 0.025 0.000 2.536 85 A HA 0.728 5.024 4.320 -0.039 0.000 0.293 85 A C -2.782 174.755 177.584 -0.078 0.000 1.119 85 A CA -0.876 51.134 52.037 -0.045 0.000 0.654 85 A CB 1.281 20.209 19.000 -0.119 0.000 1.291 85 A HN 0.319 nan 8.150 nan 0.000 0.439 86 P HA 0.287 nan 4.420 nan 0.000 0.220 86 P C -0.811 175.985 177.300 -0.840 0.000 1.806 86 P CA 0.118 62.413 63.100 -1.342 0.000 0.976 86 P CB -0.391 30.241 31.700 -1.780 0.000 1.952 87 L N 1.856 122.922 121.223 -0.262 0.000 2.260 87 L HA 0.313 4.630 4.340 -0.039 0.000 0.289 87 L C 0.072 177.024 176.870 0.137 0.000 1.057 87 L CA 0.181 55.077 54.840 0.093 0.000 0.811 87 L CB 0.642 42.845 42.059 0.240 0.000 1.184 87 L HN -0.055 nan 8.230 nan 0.000 0.429 88 T N 6.486 121.113 114.554 0.122 0.000 2.870 88 T HA 0.321 4.648 4.350 -0.039 0.000 0.300 88 T C 0.538 175.132 174.700 -0.176 0.000 0.989 88 T CA 0.033 62.164 62.100 0.051 0.000 1.139 88 T CB 0.025 68.897 68.868 0.007 0.000 0.920 88 T HN 0.413 nan 8.240 nan 0.000 0.537 89 I N 4.565 124.864 120.570 -0.452 0.000 2.436 89 I HA 0.203 4.350 4.170 -0.039 0.000 0.289 89 I C 1.128 177.008 176.117 -0.396 0.000 1.083 89 I CA -0.044 60.729 61.300 -0.878 0.000 1.372 89 I CB 0.127 37.617 38.000 -0.850 0.000 1.408 89 I HN 0.718 nan 8.210 nan 0.000 0.516 90 T N 2.704 117.120 114.554 -0.231 0.000 2.901 90 T HA 0.332 4.659 4.350 -0.039 0.000 0.293 90 T C 0.514 175.221 174.700 0.012 0.000 1.084 90 T CA -0.896 61.165 62.100 -0.064 0.000 1.008 90 T CB 1.838 70.717 68.868 0.018 0.000 1.170 90 T HN 0.362 nan 8.240 nan 0.000 0.509 91 L N 2.396 123.632 121.223 0.020 0.000 1.989 91 L HA -0.040 4.276 4.340 -0.039 0.000 0.211 91 L C 2.700 179.627 176.870 0.096 0.000 1.071 91 L CA 2.673 57.540 54.840 0.045 0.000 0.749 91 L CB -1.007 41.068 42.059 0.027 0.000 0.890 91 L HN 0.792 nan 8.230 nan 0.000 0.431 92 V N -2.355 117.637 119.914 0.132 0.000 2.490 92 V HA -0.229 3.868 4.120 -0.039 0.000 0.250 92 V C 2.558 178.804 176.094 0.254 0.000 1.061 92 V CA 1.955 64.390 62.300 0.224 0.000 1.064 92 V CB -1.049 30.941 31.823 0.277 0.000 0.670 92 V HN 0.493 nan 8.190 nan 0.000 0.461 93 R N 0.324 120.949 120.500 0.208 0.000 2.093 93 R HA -0.043 4.274 4.340 -0.039 0.000 0.224 93 R C 2.403 178.759 176.300 0.094 0.000 1.101 93 R CA 1.344 57.493 56.100 0.081 0.000 0.979 93 R CB -0.363 30.108 30.300 0.285 0.000 0.877 93 R HN 0.608 nan 8.270 nan 0.000 0.441 94 E N 1.578 121.928 120.200 0.249 0.000 2.160 94 E HA -0.200 4.127 4.350 -0.039 0.000 0.195 94 E C 1.247 177.880 176.600 0.054 0.000 0.991 94 E CA 1.477 58.013 56.400 0.226 0.000 0.810 94 E CB 0.065 29.872 29.700 0.178 0.000 0.742 94 E HN 0.339 nan 8.360 nan 0.000 0.466 95 E N -0.701 119.520 120.200 0.034 0.000 2.268 95 E HA -0.105 4.222 4.350 -0.039 0.000 0.195 95 E C 1.792 178.355 176.600 -0.063 0.000 0.995 95 E CA 1.237 57.642 56.400 0.008 0.000 0.836 95 E CB 0.230 29.964 29.700 0.056 0.000 0.763 95 E HN 0.408 nan 8.360 nan 0.000 0.491 96 V N -1.599 118.210 119.914 -0.175 0.000 3.635 96 V HA 0.269 4.366 4.120 -0.039 0.000 0.266 96 V C 0.728 176.601 176.094 -0.368 0.000 1.316 96 V CA -0.292 61.823 62.300 -0.307 0.000 1.060 96 V CB -0.300 31.186 31.823 -0.562 0.000 0.820 96 V HN 0.125 nan 8.190 nan 0.000 0.447 97 I N -2.782 117.565 120.570 -0.372 0.000 3.074 97 I HA 0.738 4.885 4.170 -0.039 0.000 0.310 97 I C -1.506 174.389 176.117 -0.371 0.000 1.153 97 I CA -0.848 60.201 61.300 -0.419 0.000 0.993 97 I CB 2.111 39.759 38.000 -0.587 0.000 1.237 97 I HN -0.201 nan 8.210 nan 0.000 0.443 98 D N 1.939 122.133 120.400 -0.343 0.000 2.225 98 D HA 0.586 5.202 4.640 -0.039 0.000 0.249 98 D C -1.293 174.826 176.300 -0.302 0.000 1.052 98 D CA 0.381 54.255 54.000 -0.210 0.000 0.909 98 D CB 1.660 42.387 40.800 -0.123 0.000 1.186 98 D HN 0.298 nan 8.370 nan 0.000 0.431 99 F N 0.232 120.165 119.950 -0.029 0.000 2.565 99 F HA 0.248 4.764 4.527 -0.018 0.000 0.313 99 F C 0.812 176.621 175.800 0.015 0.000 1.091 99 F CA -0.861 57.137 58.000 -0.003 0.000 0.915 99 F CB 1.576 40.573 39.000 -0.005 0.000 1.208 99 F HN 0.148 nan 8.300 nan 0.000 0.453 100 S N 2.241 118.107 115.700 0.276 0.000 2.634 100 S HA 0.453 4.900 4.470 -0.039 0.000 0.261 100 S C -0.069 174.626 174.600 0.158 0.000 1.271 100 S CA -1.000 57.307 58.200 0.179 0.000 0.985 100 S CB 0.694 64.002 63.200 0.181 0.000 0.968 100 S HN 0.390 nan 8.310 nan 0.000 0.568 101 K N 1.822 122.285 120.400 0.105 0.000 2.336 101 K HA 0.269 4.566 4.320 -0.039 0.000 0.262 101 K C -2.295 174.350 176.600 0.075 0.000 0.992 101 K CA -1.786 54.537 56.287 0.060 0.000 0.927 101 K CB -0.448 32.078 32.500 0.043 0.000 0.956 101 K HN 0.550 nan 8.250 nan 0.000 0.495 102 P HA -0.022 nan 4.420 nan 0.000 0.268 102 P C 0.127 177.454 177.300 0.044 0.000 1.205 102 P CA 0.119 63.186 63.100 -0.055 0.000 0.771 102 P CB 0.158 31.756 31.700 -0.170 0.000 0.858 103 F N 0.465 120.467 119.950 0.086 0.000 2.721 103 F HA 0.475 4.981 4.527 -0.034 0.000 0.301 103 F C 0.498 176.374 175.800 0.126 0.000 1.096 103 F CA -0.315 57.759 58.000 0.125 0.000 1.308 103 F CB 0.124 39.239 39.000 0.192 0.000 1.086 103 F HN 0.034 nan 8.300 nan 0.000 0.587 104 M N 0.327 119.765 119.600 -0.269 0.000 2.413 104 M HA 0.360 4.816 4.480 -0.039 0.000 0.287 104 M C -1.256 174.798 176.300 -0.410 0.000 1.186 104 M CA -0.462 54.687 55.300 -0.251 0.000 0.927 104 M CB 2.673 35.145 32.600 -0.212 0.000 1.715 104 M HN -0.170 nan 8.290 nan 0.000 0.478 105 S N 4.026 119.533 115.700 -0.322 0.000 2.501 105 S HA 0.910 5.357 4.470 -0.039 0.000 0.301 105 S C -0.872 173.509 174.600 -0.365 0.000 1.096 105 S CA -0.820 57.182 58.200 -0.330 0.000 1.063 105 S CB 1.680 64.755 63.200 -0.208 0.000 1.042 105 S HN 0.571 nan 8.310 nan 0.000 0.494 106 L N -0.642 120.348 121.223 -0.389 0.000 2.963 106 L HA 1.024 5.341 4.340 -0.039 0.000 0.273 106 L C -0.494 176.203 176.870 -0.288 0.000 1.078 106 L CA -0.782 53.856 54.840 -0.336 0.000 0.970 106 L CB 0.847 42.640 42.059 -0.443 0.000 1.564 106 L HN 0.810 nan 8.230 nan 0.000 0.381 107 G N -0.231 108.424 108.800 -0.240 0.000 2.673 107 G HA2 0.589 4.526 3.960 -0.039 0.000 0.292 107 G HA3 0.589 4.526 3.960 -0.039 0.000 0.292 107 G C -1.301 173.453 174.900 -0.244 0.000 1.450 107 G CA -0.807 44.141 45.100 -0.255 0.000 0.837 107 G HN 0.647 nan 8.290 nan 0.000 0.505 108 I N 1.574 121.936 120.570 -0.346 0.000 2.710 108 I HA 0.305 4.452 4.170 -0.039 0.000 0.286 108 I C 0.976 176.965 176.117 -0.213 0.000 1.181 108 I CA 0.514 61.623 61.300 -0.318 0.000 1.430 108 I CB 1.007 38.682 38.000 -0.542 0.000 1.367 108 I HN 0.615 nan 8.210 nan 0.000 0.577 109 S N 6.139 121.763 115.700 -0.127 0.000 2.697 109 S HA 0.726 5.172 4.470 -0.039 0.000 0.289 109 S C -0.771 173.799 174.600 -0.049 0.000 1.149 109 S CA -0.983 57.175 58.200 -0.069 0.000 0.850 109 S CB 1.759 64.941 63.200 -0.030 0.000 1.151 109 S HN 0.397 nan 8.310 nan 0.000 0.491 110 I N 1.443 121.999 120.570 -0.023 0.000 2.378 110 I HA 0.424 4.570 4.170 -0.039 0.000 0.291 110 I C -0.393 175.733 176.117 0.015 0.000 0.992 110 I CA -0.516 60.772 61.300 -0.021 0.000 1.154 110 I CB 1.765 39.747 38.000 -0.029 0.000 1.315 110 I HN 0.639 nan 8.210 nan 0.000 0.448 111 M N 8.521 128.146 119.600 0.042 0.000 2.227 111 M HA 0.645 5.102 4.480 -0.039 0.000 0.335 111 M C -1.195 175.156 176.300 0.084 0.000 1.053 111 M CA -0.504 54.853 55.300 0.094 0.000 0.973 111 M CB 1.384 34.092 32.600 0.180 0.000 1.623 111 M HN 0.634 nan 8.290 nan 0.000 0.434 112 I N 0.943 121.556 120.570 0.070 0.000 3.042 112 I HA 0.662 4.809 4.170 -0.039 0.000 0.310 112 I C -1.156 175.003 176.117 0.069 0.000 1.117 112 I CA -1.220 60.116 61.300 0.060 0.000 1.003 112 I CB 1.874 39.894 38.000 0.033 0.000 1.228 112 I HN 0.584 nan 8.210 nan 0.000 0.443 113 K N 2.795 123.236 120.400 0.069 0.000 2.298 113 K HA 0.274 4.571 4.320 -0.039 0.000 0.280 113 K C -0.504 176.124 176.600 0.046 0.000 1.032 113 K CA -0.090 56.234 56.287 0.062 0.000 0.958 113 K CB 0.744 33.283 32.500 0.066 0.000 0.978 113 K HN 0.561 nan 8.250 nan 0.000 0.472 114 K N 2.372 122.796 120.400 0.040 0.000 2.511 114 K HA 0.027 4.324 4.320 -0.039 0.000 0.280 114 K C 0.756 177.372 176.600 0.028 0.000 1.008 114 K CA 1.323 57.630 56.287 0.032 0.000 1.050 114 K CB 0.102 32.618 32.500 0.028 0.000 0.889 114 K HN 0.929 nan 8.250 nan 0.000 0.484 115 G N 2.197 111.011 108.800 0.023 0.000 2.232 115 G HA2 -0.246 3.691 3.960 -0.039 0.000 0.226 115 G HA3 -0.246 3.691 3.960 -0.039 0.000 0.226 115 G C 0.232 175.144 174.900 0.019 0.000 0.996 115 G CA -0.034 45.078 45.100 0.020 0.000 0.626 115 G HN 0.583 nan 8.290 nan 0.000 0.509 116 T N 4.256 118.823 114.554 0.022 0.000 2.867 116 T HA 0.427 4.754 4.350 -0.039 0.000 0.297 116 T C -1.557 173.150 174.700 0.011 0.000 0.989 116 T CA 0.388 62.500 62.100 0.020 0.000 1.159 116 T CB 1.477 70.360 68.868 0.025 0.000 0.928 116 T HN 0.246 nan 8.240 nan 0.000 0.538 117 P HA 0.276 nan 4.420 nan 0.000 0.230 117 P C -0.898 176.399 177.300 -0.006 0.000 1.791 117 P CA -0.053 63.048 63.100 0.002 0.000 1.020 117 P CB -0.257 31.445 31.700 0.002 0.000 1.977 118 I N 1.313 121.878 120.570 -0.008 0.000 2.607 118 I HA 0.231 4.378 4.170 -0.039 0.000 0.290 118 I C 0.824 176.932 176.117 -0.015 0.000 1.129 118 I CA -0.591 60.697 61.300 -0.021 0.000 1.042 118 I CB 2.526 40.505 38.000 -0.035 0.000 1.242 118 I HN 0.085 nan 8.210 nan 0.000 0.421 119 E N 2.564 122.754 120.200 -0.016 0.000 2.571 119 E HA 0.142 4.469 4.350 -0.039 0.000 0.222 119 E C -0.046 176.551 176.600 -0.006 0.000 0.904 119 E CA 0.057 56.452 56.400 -0.007 0.000 1.157 119 E CB 1.283 30.981 29.700 -0.004 0.000 1.158 119 E HN 0.699 nan 8.360 nan 0.000 0.540 120 S N -1.154 114.538 115.700 -0.013 0.000 2.643 120 S HA 0.610 5.057 4.470 -0.039 0.000 0.270 120 S C 0.662 175.258 174.600 -0.006 0.000 1.166 120 S CA -0.337 57.866 58.200 0.004 0.000 0.815 120 S CB 1.285 64.493 63.200 0.013 0.000 1.139 120 S HN -0.027 nan 8.310 nan 0.000 0.472 121 A N 0.537 123.390 122.820 0.056 0.000 1.930 121 A HA -0.002 4.295 4.320 -0.039 0.000 0.217 121 A C 1.923 179.526 177.584 0.032 0.000 1.175 121 A CA 1.769 53.858 52.037 0.087 0.000 0.627 121 A CB -1.155 18.069 19.000 0.372 0.000 0.815 121 A HN 0.938 nan 8.150 nan 0.000 0.443 122 E N -0.165 120.053 120.200 0.029 0.000 2.085 122 E HA -0.254 4.073 4.350 -0.039 0.000 0.194 122 E C 1.304 177.888 176.600 -0.027 0.000 0.994 122 E CA 1.417 57.813 56.400 -0.006 0.000 0.801 122 E CB -0.128 29.561 29.700 -0.018 0.000 0.743 122 E HN 0.534 nan 8.360 nan 0.000 0.453 123 D N 0.484 120.863 120.400 -0.035 0.000 2.104 123 D HA -0.182 4.435 4.640 -0.039 0.000 0.194 123 D C 2.129 178.382 176.300 -0.079 0.000 0.994 123 D CA 0.865 54.837 54.000 -0.046 0.000 0.830 123 D CB -0.328 40.447 40.800 -0.042 0.000 0.959 123 D HN 0.239 nan 8.370 nan 0.000 0.452 124 L N 0.952 122.084 121.223 -0.151 0.000 2.012 124 L HA -0.198 4.118 4.340 -0.039 0.000 0.210 124 L C 2.529 179.288 176.870 -0.184 0.000 1.073 124 L CA 1.543 56.209 54.840 -0.290 0.000 0.748 124 L CB -0.590 41.049 42.059 -0.700 0.000 0.891 124 L HN 0.094 nan 8.230 nan 0.000 0.431 125 S N -0.716 114.916 115.700 -0.113 0.000 2.474 125 S HA -0.163 4.284 4.470 -0.039 0.000 0.235 125 S C 1.646 176.255 174.600 0.015 0.000 0.997 125 S CA 0.834 59.047 58.200 0.021 0.000 0.949 125 S CB -0.229 63.009 63.200 0.063 0.000 0.766 125 S HN 0.411 nan 8.310 nan 0.000 0.517 126 K N 0.711 121.103 120.400 -0.013 0.000 2.372 126 K HA 0.184 4.481 4.320 -0.039 0.000 0.200 126 K C 0.152 176.741 176.600 -0.018 0.000 1.022 126 K CA -0.096 56.185 56.287 -0.011 0.000 1.125 126 K CB 0.372 32.864 32.500 -0.013 0.000 0.855 126 K HN 0.674 nan 8.250 nan 0.000 0.524 127 Q N -1.542 118.241 119.800 -0.028 0.000 2.544 127 Q HA 0.301 4.617 4.340 -0.039 0.000 0.291 127 Q C 0.309 176.270 176.000 -0.065 0.000 1.068 127 Q CA -0.865 54.918 55.803 -0.033 0.000 0.785 127 Q CB 1.196 29.919 28.738 -0.025 0.000 1.481 127 Q HN -0.030 nan 8.270 nan 0.000 0.430 128 T N -4.440 110.076 114.554 -0.065 0.000 2.986 128 T HA 0.257 4.584 4.350 -0.039 0.000 0.264 128 T C 0.615 175.279 174.700 -0.061 0.000 0.964 128 T CA 0.186 62.224 62.100 -0.104 0.000 0.895 128 T CB -0.019 68.807 68.868 -0.069 0.000 1.163 128 T HN 0.551 nan 8.240 nan 0.000 0.517 129 E N 1.189 121.373 120.200 -0.026 0.000 2.106 129 E HA 0.102 4.428 4.350 -0.039 0.000 0.192 129 E C 0.087 176.696 176.600 0.015 0.000 0.984 129 E CA 0.747 57.146 56.400 -0.002 0.000 0.806 129 E CB -0.029 29.674 29.700 0.004 0.000 0.750 129 E HN 0.592 nan 8.360 nan 0.000 0.458 130 I N 1.501 122.082 120.570 0.017 0.000 2.304 130 I HA 0.194 4.340 4.170 -0.039 0.000 0.291 130 I C 0.089 176.250 176.117 0.074 0.000 1.018 130 I CA -0.722 60.611 61.300 0.055 0.000 1.260 130 I CB 1.303 39.333 38.000 0.050 0.000 1.390 130 I HN -0.044 nan 8.210 nan 0.000 0.475 131 A N 7.068 129.950 122.820 0.102 0.000 2.287 131 A HA 0.718 5.015 4.320 -0.039 0.000 0.273 131 A C -0.884 176.741 177.584 0.068 0.000 1.091 131 A CA -0.016 52.082 52.037 0.101 0.000 0.817 131 A CB 0.469 19.613 19.000 0.239 0.000 1.069 131 A HN 0.721 nan 8.150 nan 0.000 0.492 132 Y N -2.496 117.817 120.300 0.022 0.000 2.558 132 Y HA 0.719 5.246 4.550 -0.039 0.000 0.333 132 Y C -0.071 175.762 175.900 -0.112 0.000 1.125 132 Y CA -0.516 57.412 58.100 -0.286 0.000 1.039 132 Y CB 0.668 38.997 38.460 -0.218 0.000 1.331 132 Y HN 1.124 nan 8.280 nan 0.000 0.456 133 G N 0.087 108.892 108.800 0.009 0.000 2.749 133 G HA2 0.672 4.609 3.960 -0.039 0.000 0.300 133 G HA3 0.672 4.609 3.960 -0.039 0.000 0.300 133 G C -1.262 173.773 174.900 0.225 0.000 1.352 133 G CA -0.417 44.707 45.100 0.040 0.000 0.789 133 G HN 1.211 nan 8.290 nan 0.000 0.509 134 T N -2.642 112.142 114.554 0.384 0.000 2.804 134 T HA 0.658 4.985 4.350 -0.039 0.000 0.290 134 T C -0.634 174.439 174.700 0.623 0.000 1.099 134 T CA -0.658 61.680 62.100 0.397 0.000 1.011 134 T CB 1.461 70.571 68.868 0.402 0.000 1.291 134 T HN 0.882 nan 8.240 nan 0.000 0.523 135 L N 2.260 123.752 121.223 0.448 0.000 2.485 135 L HA 0.257 4.574 4.340 -0.039 0.000 0.275 135 L C 1.199 178.272 176.870 0.340 0.000 1.207 135 L CA 0.265 55.352 54.840 0.413 0.000 0.855 135 L CB 0.227 42.453 42.059 0.279 0.000 1.114 135 L HN 0.901 nan 8.230 nan 0.000 0.485 136 D N 0.284 120.849 120.400 0.274 0.000 2.378 136 D HA -0.012 4.605 4.640 -0.039 0.000 0.222 136 D C 0.023 176.326 176.300 0.006 0.000 0.980 136 D CA 0.877 54.940 54.000 0.105 0.000 0.907 136 D CB -0.155 40.714 40.800 0.115 0.000 0.899 136 D HN 0.464 nan 8.370 nan 0.000 0.527 137 S N -2.804 112.945 115.700 0.081 0.000 2.565 137 S HA 0.707 5.153 4.470 -0.039 0.000 0.269 137 S C -0.053 174.605 174.600 0.097 0.000 1.153 137 S CA -0.410 57.828 58.200 0.062 0.000 0.835 137 S CB 1.879 65.123 63.200 0.073 0.000 1.122 137 S HN 0.927 nan 8.310 nan 0.000 0.462 138 G N 1.092 109.939 108.800 0.079 0.000 2.353 138 G HA2 0.203 4.140 3.960 -0.039 0.000 0.615 138 G HA3 0.203 4.140 3.960 -0.039 0.000 0.615 138 G C 0.546 175.467 174.900 0.035 0.000 1.280 138 G CA 0.454 45.594 45.100 0.067 0.000 1.000 138 G HN 1.999 nan 8.290 nan 0.000 0.516 139 S N -1.425 114.275 115.700 0.001 0.000 2.399 139 S HA -0.081 4.366 4.470 -0.039 0.000 0.231 139 S C 2.150 176.754 174.600 0.006 0.000 1.022 139 S CA 2.632 60.830 58.200 -0.004 0.000 0.983 139 S CB -0.496 62.680 63.200 -0.039 0.000 0.803 139 S HN 1.052 nan 8.310 nan 0.000 0.480 140 T N 2.026 116.585 114.554 0.008 0.000 2.770 140 T HA 0.020 4.346 4.350 -0.039 0.000 0.263 140 T C 1.767 176.626 174.700 0.266 0.000 1.039 140 T CA 1.424 63.571 62.100 0.078 0.000 1.142 140 T CB -0.265 68.640 68.868 0.062 0.000 0.868 140 T HN 0.515 nan 8.240 nan 0.000 0.435 141 K N 1.010 121.539 120.400 0.215 0.000 2.026 141 K HA -0.145 4.151 4.320 -0.039 0.000 0.208 141 K C 2.224 178.836 176.600 0.021 0.000 1.048 141 K CA 1.489 57.912 56.287 0.227 0.000 0.929 141 K CB -0.032 32.532 32.500 0.106 0.000 0.713 141 K HN 0.391 nan 8.250 nan 0.000 0.439 142 E N -0.264 119.920 120.200 -0.028 0.000 2.110 142 E HA -0.212 4.115 4.350 -0.039 0.000 0.193 142 E C 1.767 178.276 176.600 -0.151 0.000 0.988 142 E CA 1.318 57.643 56.400 -0.126 0.000 0.804 142 E CB -0.231 29.435 29.700 -0.056 0.000 0.745 142 E HN 0.329 nan 8.360 nan 0.000 0.458 143 F N 0.575 120.395 119.950 -0.218 0.000 2.095 143 F HA -0.245 4.257 4.527 -0.041 0.000 0.298 143 F C 1.717 177.277 175.800 -0.401 0.000 1.104 143 F CA 1.497 59.295 58.000 -0.335 0.000 1.232 143 F CB -0.211 38.510 39.000 -0.465 0.000 0.987 143 F HN -0.085 nan 8.300 nan 0.000 0.475 144 F N 0.465 120.324 119.950 -0.152 0.000 2.206 144 F HA -0.023 4.483 4.527 -0.035 0.000 0.298 144 F C 2.708 178.150 175.800 -0.598 0.000 1.090 144 F CA 1.590 59.473 58.000 -0.196 0.000 1.323 144 F CB -0.843 38.307 39.000 0.250 0.000 1.028 144 F HN -0.125 nan 8.300 nan 0.000 0.492 145 R N 0.603 120.510 120.500 -0.987 0.000 2.120 145 R HA -0.108 4.209 4.340 -0.039 0.000 0.234 145 R C 1.985 177.862 176.300 -0.704 0.000 1.123 145 R CA 1.364 56.494 56.100 -1.617 0.000 0.975 145 R CB -0.040 29.456 30.300 -1.338 0.000 0.866 145 R HN 0.234 nan 8.270 nan 0.000 0.446 146 R N -0.458 119.758 120.500 -0.472 0.000 2.265 146 R HA 0.116 4.432 4.340 -0.039 0.000 0.194 146 R C 0.829 176.970 176.300 -0.265 0.000 0.931 146 R CA 0.017 55.938 56.100 -0.298 0.000 1.032 146 R CB 0.230 30.385 30.300 -0.243 0.000 0.980 146 R HN -0.026 nan 8.270 nan 0.000 0.497 147 S N 1.266 116.747 115.700 -0.365 0.000 2.558 147 S HA -0.028 4.418 4.470 -0.039 0.000 0.293 147 S C 0.806 175.345 174.600 -0.102 0.000 1.292 147 S CA 0.275 58.293 58.200 -0.303 0.000 1.063 147 S CB 0.582 63.535 63.200 -0.412 0.000 0.831 147 S HN 0.196 nan 8.310 nan 0.000 0.499 148 K N 2.935 123.291 120.400 -0.074 0.000 2.358 148 K HA 0.186 4.483 4.320 -0.039 0.000 0.197 148 K C -0.345 176.241 176.600 -0.022 0.000 1.025 148 K CA -0.189 56.080 56.287 -0.029 0.000 1.104 148 K CB 0.171 32.651 32.500 -0.034 0.000 0.855 148 K HN 0.473 nan 8.250 nan 0.000 0.531 149 I N 1.625 122.177 120.570 -0.030 0.000 2.598 149 I HA -0.076 4.071 4.170 -0.039 0.000 0.284 149 I C 1.486 177.545 176.117 -0.097 0.000 1.140 149 I CA 0.170 61.405 61.300 -0.108 0.000 1.420 149 I CB 0.941 38.785 38.000 -0.261 0.000 1.387 149 I HN 0.116 nan 8.210 nan 0.000 0.553 150 A N 6.183 128.946 122.820 -0.095 0.000 1.881 150 A HA -0.209 4.088 4.320 -0.039 0.000 0.219 150 A C 2.245 179.812 177.584 -0.028 0.000 1.215 150 A CA 2.543 54.554 52.037 -0.044 0.000 0.648 150 A CB -1.030 17.939 19.000 -0.051 0.000 0.832 150 A HN 0.582 nan 8.150 nan 0.000 0.455 151 V N -0.989 118.840 119.914 -0.142 0.000 2.255 151 V HA -0.267 3.829 4.120 -0.039 0.000 0.247 151 V C 2.397 178.589 176.094 0.164 0.000 1.051 151 V CA 2.326 64.579 62.300 -0.078 0.000 1.018 151 V CB -1.048 30.630 31.823 -0.241 0.000 0.641 151 V HN 0.566 nan 8.190 nan 0.000 0.445 152 F N 0.349 120.420 119.950 0.202 0.000 2.234 152 F HA -0.088 4.416 4.527 -0.038 0.000 0.299 152 F C 2.366 178.381 175.800 0.357 0.000 1.087 152 F CA 1.045 59.253 58.000 0.345 0.000 1.340 152 F CB -1.061 38.022 39.000 0.139 0.000 1.031 152 F HN 0.283 nan 8.300 nan 0.000 0.500 153 D N 0.849 121.466 120.400 0.362 0.000 2.117 153 D HA -0.202 4.415 4.640 -0.039 0.000 0.198 153 D C 2.171 178.674 176.300 0.337 0.000 0.982 153 D CA 1.163 55.349 54.000 0.310 0.000 0.828 153 D CB -0.066 40.837 40.800 0.171 0.000 0.967 153 D HN 0.279 nan 8.370 nan 0.000 0.464 154 K N -0.349 120.211 120.400 0.267 0.000 2.097 154 K HA -0.102 4.195 4.320 -0.039 0.000 0.206 154 K C 2.474 179.267 176.600 0.322 0.000 1.049 154 K CA 0.884 57.312 56.287 0.235 0.000 0.933 154 K CB -0.002 32.596 32.500 0.164 0.000 0.717 154 K HN 0.153 nan 8.250 nan 0.000 0.442 155 M N -0.454 119.400 119.600 0.424 0.000 2.132 155 M HA -0.194 4.263 4.480 -0.039 0.000 0.263 155 M C 2.080 178.667 176.300 0.478 0.000 1.065 155 M CA 1.536 57.151 55.300 0.526 0.000 1.122 155 M CB -0.452 32.456 32.600 0.513 0.000 1.365 155 M HN 0.411 nan 8.290 nan 0.000 0.411 156 W N 1.183 122.672 121.300 0.316 0.000 2.358 156 W HA -0.186 4.454 4.660 -0.034 0.000 0.303 156 W C 1.681 178.300 176.519 0.167 0.000 1.208 156 W CA 1.762 59.253 57.345 0.244 0.000 1.274 156 W CB -0.343 29.282 29.460 0.276 0.000 1.138 156 W HN 0.163 nan 8.180 nan 0.000 0.515 157 T N 0.414 115.024 114.554 0.092 0.000 2.759 157 T HA -0.313 4.014 4.350 -0.039 0.000 0.269 157 T C 1.286 175.912 174.700 -0.123 0.000 1.042 157 T CA 2.040 64.107 62.100 -0.056 0.000 1.140 157 T CB -0.788 68.134 68.868 0.090 0.000 0.864 157 T HN 0.404 nan 8.240 nan 0.000 0.455 158 Y N 1.511 121.740 120.300 -0.119 0.000 2.153 158 Y HA 0.039 4.565 4.550 -0.040 0.000 0.289 158 Y C 2.253 177.967 175.900 -0.310 0.000 1.127 158 Y CA 1.070 59.063 58.100 -0.179 0.000 1.131 158 Y CB -0.514 37.860 38.460 -0.143 0.000 0.995 158 Y HN 0.072 nan 8.280 nan 0.000 0.505 159 M N 1.077 120.199 119.600 -0.798 0.000 2.108 159 M HA -0.213 4.244 4.480 -0.039 0.000 0.261 159 M C 2.328 178.187 176.300 -0.734 0.000 1.066 159 M CA 2.312 57.040 55.300 -0.953 0.000 1.107 159 M CB -0.527 31.784 32.600 -0.482 0.000 1.356 159 M HN 0.380 nan 8.290 nan 0.000 0.406 160 R N -0.432 119.599 120.500 -0.782 0.000 2.152 160 R HA -0.046 4.271 4.340 -0.039 0.000 0.232 160 R C 1.354 177.443 176.300 -0.351 0.000 1.117 160 R CA 1.765 57.475 56.100 -0.649 0.000 0.981 160 R CB -0.523 29.154 30.300 -1.037 0.000 0.870 160 R HN 0.170 nan 8.270 nan 0.000 0.451 161 S N 0.163 115.630 115.700 -0.387 0.000 2.523 161 S HA 0.325 4.772 4.470 -0.039 0.000 0.217 161 S C 0.489 174.923 174.600 -0.277 0.000 0.996 161 S CA -0.077 57.968 58.200 -0.259 0.000 0.921 161 S CB 0.902 63.986 63.200 -0.193 0.000 0.829 161 S HN 0.523 nan 8.310 nan 0.000 0.495 162 A N 2.281 124.826 122.820 -0.459 0.000 2.511 162 A HA 0.373 4.670 4.320 -0.039 0.000 0.242 162 A C 0.184 177.620 177.584 -0.247 0.000 1.069 162 A CA 0.369 52.146 52.037 -0.435 0.000 0.763 162 A CB 0.222 18.749 19.000 -0.789 0.000 1.001 162 A HN 0.161 nan 8.150 nan 0.000 0.498 163 E N 2.317 122.426 120.200 -0.152 0.000 2.275 163 E HA 0.446 4.772 4.350 -0.039 0.000 0.270 163 E C -2.240 174.321 176.600 -0.067 0.000 0.882 163 E CA -1.317 55.026 56.400 -0.094 0.000 0.758 163 E CB 1.395 31.055 29.700 -0.066 0.000 1.195 163 E HN 0.742 nan 8.360 nan 0.000 0.419 164 P HA 0.088 nan 4.420 nan 0.000 0.272 164 P C 0.093 177.338 177.300 -0.092 0.000 1.240 164 P CA -0.421 62.641 63.100 -0.063 0.000 0.791 164 P CB 0.637 32.305 31.700 -0.054 0.000 0.978 165 S N -0.248 115.411 115.700 -0.067 0.000 2.593 165 S HA -0.003 4.444 4.470 -0.039 0.000 0.300 165 S C 1.187 175.702 174.600 -0.142 0.000 1.267 165 S CA -0.229 57.929 58.200 -0.070 0.000 1.065 165 S CB -0.204 63.031 63.200 0.058 0.000 0.807 165 S HN 0.348 nan 8.310 nan 0.000 0.499 166 V N 3.525 123.236 119.914 -0.338 0.000 3.649 166 V HA 0.409 4.506 4.120 -0.039 0.000 0.275 166 V C 0.185 176.134 176.094 -0.241 0.000 1.281 166 V CA -0.115 62.018 62.300 -0.278 0.000 1.143 166 V CB -1.200 30.386 31.823 -0.395 0.000 0.892 166 V HN 0.611 nan 8.190 nan 0.000 0.441 167 F N 1.507 121.514 119.950 0.095 0.000 2.377 167 F HA 0.717 5.220 4.527 -0.039 0.000 0.328 167 F C 0.308 176.176 175.800 0.114 0.000 1.094 167 F CA -0.779 57.312 58.000 0.150 0.000 1.093 167 F CB 1.554 40.626 39.000 0.119 0.000 1.214 167 F HN 0.029 nan 8.300 nan 0.000 0.518 168 V N -0.017 120.110 119.914 0.354 0.000 3.001 168 V HA 0.582 4.679 4.120 -0.039 0.000 0.314 168 V C 0.445 176.656 176.094 0.194 0.000 1.099 168 V CA -1.151 61.260 62.300 0.186 0.000 0.989 168 V CB 2.097 33.960 31.823 0.067 0.000 1.040 168 V HN 0.769 nan 8.190 nan 0.000 0.434 169 R N 0.792 121.366 120.500 0.124 0.000 2.119 169 R HA 0.180 4.496 4.340 -0.039 0.000 0.222 169 R C 0.678 177.060 176.300 0.138 0.000 1.088 169 R CA 1.369 57.540 56.100 0.119 0.000 0.984 169 R CB 0.037 30.382 30.300 0.076 0.000 0.884 169 R HN 0.989 nan 8.270 nan 0.000 0.447 170 T N -4.825 109.804 114.554 0.126 0.000 2.883 170 T HA 0.211 4.538 4.350 -0.039 0.000 0.301 170 T C 0.781 175.574 174.700 0.156 0.000 1.158 170 T CA -0.857 61.332 62.100 0.148 0.000 1.007 170 T CB 2.042 70.966 68.868 0.094 0.000 1.186 170 T HN -0.197 nan 8.240 nan 0.000 0.499 171 T N 1.325 116.012 114.554 0.222 0.000 2.720 171 T HA -0.057 4.270 4.350 -0.039 0.000 0.268 171 T C 2.395 177.160 174.700 0.109 0.000 1.037 171 T CA 1.732 63.989 62.100 0.261 0.000 1.144 171 T CB -0.827 68.227 68.868 0.310 0.000 0.864 171 T HN 0.868 nan 8.240 nan 0.000 0.444 172 A N 1.355 124.228 122.820 0.090 0.000 1.940 172 A HA -0.190 4.107 4.320 -0.039 0.000 0.219 172 A C 2.204 179.775 177.584 -0.021 0.000 1.176 172 A CA 2.006 54.071 52.037 0.047 0.000 0.631 172 A CB -0.609 18.421 19.000 0.049 0.000 0.814 172 A HN 0.642 nan 8.150 nan 0.000 0.446 173 E N -0.641 119.532 120.200 -0.045 0.000 2.150 173 E HA -0.073 4.253 4.350 -0.039 0.000 0.193 173 E C 2.008 178.475 176.600 -0.222 0.000 0.985 173 E CA 0.874 57.216 56.400 -0.096 0.000 0.814 173 E CB -0.364 29.300 29.700 -0.060 0.000 0.752 173 E HN 0.521 nan 8.360 nan 0.000 0.466 174 G N 0.482 109.035 108.800 -0.411 0.000 2.394 174 G HA2 -0.190 3.747 3.960 -0.039 0.000 0.215 174 G HA3 -0.190 3.747 3.960 -0.039 0.000 0.215 174 G C 1.627 176.236 174.900 -0.484 0.000 1.165 174 G CA 0.761 45.297 45.100 -0.940 0.000 0.784 174 G HN 0.206 nan 8.290 nan 0.000 0.535 175 V N 1.618 121.391 119.914 -0.235 0.000 2.343 175 V HA -0.120 3.977 4.120 -0.039 0.000 0.247 175 V C 3.325 179.416 176.094 -0.005 0.000 1.051 175 V CA 1.984 64.280 62.300 -0.007 0.000 1.036 175 V CB -0.842 31.019 31.823 0.064 0.000 0.654 175 V HN 0.456 nan 8.190 nan 0.000 0.451 176 A N -0.069 122.725 122.820 -0.044 0.000 1.933 176 A HA -0.260 4.037 4.320 -0.039 0.000 0.218 176 A C 2.398 179.952 177.584 -0.050 0.000 1.175 176 A CA 2.071 54.087 52.037 -0.035 0.000 0.628 176 A CB -0.563 18.411 19.000 -0.043 0.000 0.814 176 A HN 0.489 nan 8.150 nan 0.000 0.444 177 R N -0.539 119.894 120.500 -0.112 0.000 2.092 177 R HA -0.075 4.241 4.340 -0.039 0.000 0.231 177 R C 1.911 178.213 176.300 0.003 0.000 1.119 177 R CA 1.585 57.578 56.100 -0.179 0.000 0.970 177 R CB -0.340 29.660 30.300 -0.499 0.000 0.864 177 R HN 0.312 nan 8.270 nan 0.000 0.440 178 V N 0.831 120.840 119.914 0.159 0.000 2.307 178 V HA -0.225 3.872 4.120 -0.039 0.000 0.245 178 V C 2.312 178.482 176.094 0.127 0.000 1.045 178 V CA 1.937 64.386 62.300 0.248 0.000 1.024 178 V CB -0.472 31.492 31.823 0.235 0.000 0.651 178 V HN 0.372 nan 8.190 nan 0.000 0.449 179 R N 0.638 121.184 120.500 0.077 0.000 2.120 179 R HA -0.179 4.138 4.340 -0.039 0.000 0.234 179 R C 2.139 178.460 176.300 0.036 0.000 1.123 179 R CA 1.667 57.798 56.100 0.051 0.000 0.975 179 R CB -0.215 30.105 30.300 0.034 0.000 0.866 179 R HN 0.686 nan 8.270 nan 0.000 0.446 180 K N -1.122 119.293 120.400 0.023 0.000 2.353 180 K HA 0.206 4.503 4.320 -0.039 0.000 0.195 180 K C 0.942 177.553 176.600 0.017 0.000 1.031 180 K CA 0.360 56.653 56.287 0.011 0.000 1.079 180 K CB 0.718 33.212 32.500 -0.010 0.000 0.857 180 K HN -0.198 nan 8.250 nan 0.000 0.535 181 S N 1.643 117.367 115.700 0.040 0.000 2.631 181 S HA 0.114 4.561 4.470 -0.039 0.000 0.217 181 S C -0.458 174.179 174.600 0.062 0.000 0.958 181 S CA -0.233 58.000 58.200 0.055 0.000 0.920 181 S CB -0.257 63.008 63.200 0.108 0.000 0.776 181 S HN 0.368 nan 8.310 nan 0.000 0.517 182 K N 0.424 120.855 120.400 0.051 0.000 3.077 182 K HA -0.225 4.071 4.320 -0.039 0.000 0.264 182 K C 0.827 177.458 176.600 0.052 0.000 1.008 182 K CA 0.268 56.582 56.287 0.044 0.000 0.740 182 K CB -2.255 30.265 32.500 0.033 0.000 1.273 182 K HN 0.589 nan 8.250 nan 0.000 0.477 183 G N -0.125 108.716 108.800 0.069 0.000 2.179 183 G HA2 -0.322 3.615 3.960 -0.039 0.000 0.260 183 G HA3 -0.322 3.615 3.960 -0.039 0.000 0.260 183 G C 0.542 175.489 174.900 0.078 0.000 0.977 183 G CA 0.551 45.691 45.100 0.068 0.000 0.641 183 G HN 0.235 nan 8.290 nan 0.000 0.533 184 K N -0.752 119.708 120.400 0.100 0.000 2.387 184 K HA 0.322 4.618 4.320 -0.039 0.000 0.198 184 K C -0.216 176.499 176.600 0.191 0.000 1.022 184 K CA -0.206 56.148 56.287 0.111 0.000 1.128 184 K CB 0.303 32.856 32.500 0.087 0.000 0.853 184 K HN 0.586 nan 8.250 nan 0.000 0.523 185 Y N 0.080 120.418 120.300 0.062 0.000 2.433 185 Y HA 0.486 5.012 4.550 -0.039 0.000 0.337 185 Y C -1.548 174.423 175.900 0.120 0.000 1.026 185 Y CA -1.302 56.852 58.100 0.089 0.000 1.037 185 Y CB 1.564 40.061 38.460 0.060 0.000 1.245 185 Y HN -0.018 nan 8.280 nan 0.000 0.443 186 A N 5.020 127.582 122.820 -0.432 0.000 2.350 186 A HA 0.652 4.949 4.320 -0.039 0.000 0.324 186 A C -2.409 174.918 177.584 -0.429 0.000 1.118 186 A CA -0.568 51.321 52.037 -0.246 0.000 0.783 186 A CB 0.864 19.794 19.000 -0.118 0.000 1.236 186 A HN 0.686 nan 8.150 nan 0.000 0.457 187 Y N 1.820 121.981 120.300 -0.231 0.000 2.352 187 Y HA 0.614 5.142 4.550 -0.037 0.000 0.339 187 Y C -0.954 174.948 175.900 0.002 0.000 0.992 187 Y CA -1.261 56.788 58.100 -0.084 0.000 1.100 187 Y CB 1.415 39.964 38.460 0.148 0.000 1.192 187 Y HN 0.553 nan 8.280 nan 0.000 0.458 188 L N 8.184 129.156 121.223 -0.418 0.000 2.255 188 L HA 0.552 4.869 4.340 -0.039 0.000 0.289 188 L C -0.653 175.874 176.870 -0.572 0.000 1.046 188 L CA -0.435 54.212 54.840 -0.322 0.000 0.816 188 L CB 0.463 42.461 42.059 -0.103 0.000 1.197 188 L HN 0.646 nan 8.230 nan 0.000 0.427 189 L N -0.148 120.852 121.223 -0.371 0.000 2.491 189 L HA 0.636 4.953 4.340 -0.039 0.000 0.254 189 L C -0.800 176.011 176.870 -0.097 0.000 1.048 189 L CA -1.100 53.580 54.840 -0.266 0.000 0.855 189 L CB 1.884 43.823 42.059 -0.200 0.000 1.466 189 L HN 0.332 nan 8.230 nan 0.000 0.409 190 E N 0.670 120.849 120.200 -0.035 0.000 2.392 190 E HA 0.057 4.384 4.350 -0.039 0.000 0.264 190 E C 0.946 177.581 176.600 0.057 0.000 1.024 190 E CA 0.483 56.875 56.400 -0.013 0.000 0.903 190 E CB 1.271 30.991 29.700 0.033 0.000 0.963 190 E HN 0.764 nan 8.360 nan 0.000 0.432 191 S N 1.829 117.535 115.700 0.010 0.000 2.392 191 S HA -0.285 4.162 4.470 -0.039 0.000 0.232 191 S C 1.947 176.648 174.600 0.168 0.000 1.041 191 S CA 1.946 60.180 58.200 0.056 0.000 1.026 191 S CB -0.926 62.268 63.200 -0.010 0.000 0.845 191 S HN 0.735 nan 8.310 nan 0.000 0.465 192 T N 0.820 115.495 114.554 0.202 0.000 2.652 192 T HA -0.122 4.205 4.350 -0.039 0.000 0.267 192 T C 1.760 176.832 174.700 0.621 0.000 1.039 192 T CA 1.748 64.097 62.100 0.414 0.000 1.153 192 T CB -0.665 68.502 68.868 0.499 0.000 0.863 192 T HN 0.328 nan 8.240 nan 0.000 0.428 193 M N 1.905 121.789 119.600 0.474 0.000 2.175 193 M HA 0.096 4.553 4.480 -0.039 0.000 0.264 193 M C 2.318 178.835 176.300 0.362 0.000 1.063 193 M CA 1.011 56.559 55.300 0.412 0.000 1.119 193 M CB -0.984 31.823 32.600 0.343 0.000 1.377 193 M HN 0.211 nan 8.290 nan 0.000 0.415 194 N N 0.642 119.515 118.700 0.288 0.000 2.043 194 N HA -0.176 4.541 4.740 -0.039 0.000 0.193 194 N C 1.511 177.166 175.510 0.241 0.000 1.037 194 N CA 1.643 54.829 53.050 0.226 0.000 0.851 194 N CB -0.077 38.505 38.487 0.159 0.000 1.027 194 N HN 0.482 nan 8.380 nan 0.000 0.422 195 E N -1.301 119.085 120.200 0.310 0.000 2.153 195 E HA -0.209 4.117 4.350 -0.039 0.000 0.194 195 E C 1.663 178.498 176.600 0.391 0.000 0.988 195 E CA 0.872 57.490 56.400 0.363 0.000 0.811 195 E CB -0.238 29.720 29.700 0.431 0.000 0.746 195 E HN 0.509 nan 8.360 nan 0.000 0.466 196 Y N 1.376 121.820 120.300 0.240 0.000 2.184 196 Y HA -0.176 4.352 4.550 -0.037 0.000 0.290 196 Y C 1.958 177.834 175.900 -0.040 0.000 1.129 196 Y CA 1.173 59.202 58.100 -0.118 0.000 1.144 196 Y CB -0.070 38.068 38.460 -0.537 0.000 0.995 196 Y HN -0.072 nan 8.280 nan 0.000 0.513 197 I N 1.103 121.610 120.570 -0.106 0.000 2.361 197 I HA -0.269 3.878 4.170 -0.039 0.000 0.251 197 I C 2.352 178.401 176.117 -0.113 0.000 1.133 197 I CA 1.734 62.935 61.300 -0.166 0.000 1.413 197 I CB -1.350 36.689 38.000 0.065 0.000 1.073 197 I HN 0.454 nan 8.210 nan 0.000 0.424 198 E N 0.577 120.775 120.200 -0.004 0.000 2.265 198 E HA -0.205 4.122 4.350 -0.039 0.000 0.196 198 E C 1.100 177.702 176.600 0.003 0.000 0.996 198 E CA 0.783 57.201 56.400 0.030 0.000 0.832 198 E CB 0.280 30.036 29.700 0.093 0.000 0.756 198 E HN 0.402 nan 8.360 nan 0.000 0.491 199 Q N 0.459 120.228 119.800 -0.052 0.000 2.189 199 Q HA 0.165 4.482 4.340 -0.039 0.000 0.221 199 Q C -0.532 175.380 176.000 -0.146 0.000 0.848 199 Q CA 0.075 55.853 55.803 -0.041 0.000 1.007 199 Q CB 0.776 29.548 28.738 0.057 0.000 1.116 199 Q HN 0.021 nan 8.270 nan 0.000 0.481 200 R N 0.467 120.846 120.500 -0.202 0.000 2.670 200 R HA 0.435 4.752 4.340 -0.039 0.000 0.289 200 R C 0.042 176.284 176.300 -0.097 0.000 0.965 200 R CA -0.687 55.290 56.100 -0.204 0.000 0.899 200 R CB 1.576 31.667 30.300 -0.348 0.000 1.173 200 R HN -0.027 nan 8.270 nan 0.000 0.456 201 K N 2.604 122.969 120.400 -0.059 0.000 2.380 201 K HA 0.067 4.364 4.320 -0.039 0.000 0.267 201 K C -1.348 175.239 176.600 -0.022 0.000 0.990 201 K CA -0.958 55.313 56.287 -0.027 0.000 0.946 201 K CB 0.454 32.946 32.500 -0.013 0.000 0.937 201 K HN 0.319 nan 8.250 nan 0.000 0.491 202 P HA 0.064 nan 4.420 nan 0.000 0.258 202 P C -0.713 176.587 177.300 0.001 0.000 1.403 202 P CA 0.014 63.114 63.100 -0.001 0.000 0.826 202 P CB -0.482 31.221 31.700 0.006 0.000 1.414 203 c N 1.119 119.715 118.600 -0.006 0.000 4.167 203 c HA -0.121 4.426 4.570 -0.039 0.000 0.302 203 c C 1.106 175.204 174.090 0.013 0.000 1.384 203 c CA 0.994 57.323 56.329 0.001 0.000 2.041 203 c CB -3.109 39.403 42.510 0.004 0.000 1.303 203 c HN 0.524 nan 8.230 nan 0.000 0.718 204 D N -0.528 119.882 120.400 0.017 0.000 2.440 204 D HA 0.171 4.787 4.640 -0.039 0.000 0.216 204 D C 0.535 176.856 176.300 0.036 0.000 1.150 204 D CA 0.731 54.747 54.000 0.025 0.000 0.832 204 D CB 0.063 40.878 40.800 0.025 0.000 0.992 204 D HN 0.699 nan 8.370 nan 0.000 0.502 205 T N -2.682 111.896 114.554 0.039 0.000 2.930 205 T HA 0.695 5.021 4.350 -0.039 0.000 0.290 205 T C -0.300 174.433 174.700 0.054 0.000 1.052 205 T CA -0.974 61.158 62.100 0.055 0.000 1.017 205 T CB 2.527 71.437 68.868 0.070 0.000 1.137 205 T HN 0.111 nan 8.240 nan 0.000 0.511 206 M N 1.288 120.925 119.600 0.061 0.000 2.470 206 M HA 0.505 4.961 4.480 -0.039 0.000 0.285 206 M C -1.677 174.660 176.300 0.062 0.000 1.213 206 M CA -0.771 54.563 55.300 0.057 0.000 0.901 206 M CB 2.389 35.015 32.600 0.044 0.000 1.718 206 M HN 0.872 nan 8.290 nan 0.000 0.469 207 K N 3.744 124.183 120.400 0.064 0.000 2.227 207 K HA 0.614 4.910 4.320 -0.039 0.000 0.280 207 K C -1.357 175.267 176.600 0.039 0.000 1.041 207 K CA -0.610 55.713 56.287 0.059 0.000 0.905 207 K CB 0.942 33.487 32.500 0.075 0.000 1.068 207 K HN 0.550 nan 8.250 nan 0.000 0.470 208 V N 0.881 120.811 119.914 0.026 0.000 2.680 208 V HA 0.898 4.994 4.120 -0.039 0.000 0.309 208 V C 0.159 176.259 176.094 0.010 0.000 1.052 208 V CA 0.057 62.366 62.300 0.016 0.000 0.908 208 V CB 0.722 32.551 31.823 0.010 0.000 1.001 208 V HN 1.085 nan 8.190 nan 0.000 0.431 209 G N 2.213 111.019 108.800 0.009 0.000 2.829 209 G HA2 0.337 4.274 3.960 -0.039 0.000 0.628 209 G HA3 0.337 4.274 3.960 -0.039 0.000 0.628 209 G C 0.204 175.108 174.900 0.007 0.000 1.412 209 G CA -0.062 45.044 45.100 0.010 0.000 0.864 209 G HN 2.053 nan 8.290 nan 0.000 0.544 210 G N -0.420 108.385 108.800 0.008 0.000 2.588 210 G HA2 0.522 4.459 3.960 -0.039 0.000 0.281 210 G HA3 0.522 4.459 3.960 -0.039 0.000 0.281 210 G C 0.158 175.049 174.900 -0.015 0.000 1.236 210 G CA -0.143 44.955 45.100 -0.003 0.000 0.969 210 G HN 0.851 nan 8.290 nan 0.000 0.504 211 N N -0.550 118.126 118.700 -0.040 0.000 2.503 211 N HA 0.140 4.857 4.740 -0.039 0.000 0.267 211 N C 1.446 176.902 175.510 -0.089 0.000 1.214 211 N CA -0.432 52.567 53.050 -0.085 0.000 0.959 211 N CB 1.584 40.004 38.487 -0.113 0.000 1.142 211 N HN 0.292 nan 8.380 nan 0.000 0.455 212 L N -0.232 120.883 121.223 -0.180 0.000 2.418 212 L HA 0.023 4.340 4.340 -0.039 0.000 0.218 212 L C 0.237 176.962 176.870 -0.240 0.000 1.125 212 L CA 0.712 55.432 54.840 -0.200 0.000 0.835 212 L CB -0.361 41.386 42.059 -0.520 0.000 0.953 212 L HN 0.627 nan 8.230 nan 0.000 0.454 213 D N -2.608 117.601 120.400 -0.317 0.000 2.768 213 D HA 0.293 4.910 4.640 -0.039 0.000 0.327 213 D C -0.945 175.230 176.300 -0.209 0.000 1.302 213 D CA -0.557 53.295 54.000 -0.247 0.000 0.897 213 D CB 1.435 42.004 40.800 -0.386 0.000 1.420 213 D HN -0.290 nan 8.370 nan 0.000 0.494 214 S N -0.861 114.737 115.700 -0.170 0.000 2.672 214 S HA 0.670 5.117 4.470 -0.039 0.000 0.291 214 S C -0.605 173.887 174.600 -0.180 0.000 1.145 214 S CA -0.930 57.169 58.200 -0.167 0.000 1.013 214 S CB 1.362 64.489 63.200 -0.121 0.000 1.017 214 S HN 0.665 nan 8.310 nan 0.000 0.487 215 K N 0.993 121.255 120.400 -0.229 0.000 2.395 215 K HA 0.861 5.157 4.320 -0.039 0.000 0.272 215 K C -0.511 175.896 176.600 -0.321 0.000 0.984 215 K CA -1.236 54.905 56.287 -0.244 0.000 0.816 215 K CB 0.893 33.251 32.500 -0.238 0.000 1.504 215 K HN 0.635 nan 8.250 nan 0.000 0.375 216 G N -0.397 108.194 108.800 -0.350 0.000 2.684 216 G HA2 0.562 4.499 3.960 -0.039 0.000 0.290 216 G HA3 0.562 4.499 3.960 -0.039 0.000 0.290 216 G C -2.017 172.629 174.900 -0.423 0.000 1.425 216 G CA -0.623 44.206 45.100 -0.451 0.000 0.822 216 G HN 0.286 nan 8.290 nan 0.000 0.482 217 Y N -0.369 119.622 120.300 -0.515 0.000 2.334 217 Y HA 0.708 5.231 4.550 -0.045 0.000 0.328 217 Y C 0.879 176.437 175.900 -0.570 0.000 1.130 217 Y CA -0.973 56.764 58.100 -0.604 0.000 1.163 217 Y CB 2.049 39.940 38.460 -0.948 0.000 1.207 217 Y HN 0.725 nan 8.280 nan 0.000 0.471 218 G N 2.396 111.218 108.800 0.036 0.000 2.574 218 G HA2 0.581 4.518 3.960 -0.039 0.000 0.299 218 G HA3 0.581 4.518 3.960 -0.039 0.000 0.299 218 G C -1.432 173.822 174.900 0.591 0.000 1.298 218 G CA -0.835 44.453 45.100 0.313 0.000 0.952 218 G HN 0.368 nan 8.290 nan 0.000 0.477 219 I N 1.401 122.278 120.570 0.512 0.000 2.416 219 I HA 0.427 4.573 4.170 -0.039 0.000 0.288 219 I C 0.819 177.055 176.117 0.199 0.000 1.051 219 I CA -0.567 60.916 61.300 0.305 0.000 1.375 219 I CB 0.724 38.827 38.000 0.171 0.000 1.407 219 I HN 0.516 nan 8.210 nan 0.000 0.516 220 A N 5.824 128.670 122.820 0.044 0.000 2.325 220 A HA 0.876 5.173 4.320 -0.039 0.000 0.333 220 A C 0.071 177.533 177.584 -0.202 0.000 1.155 220 A CA -0.350 51.553 52.037 -0.223 0.000 0.814 220 A CB 1.171 19.887 19.000 -0.474 0.000 1.206 220 A HN 0.780 nan 8.150 nan 0.000 0.482 221 T N -0.584 113.819 114.554 -0.250 0.000 2.883 221 T HA 0.727 5.054 4.350 -0.039 0.000 0.296 221 T C -3.212 171.347 174.700 -0.235 0.000 1.117 221 T CA -2.035 59.945 62.100 -0.200 0.000 1.006 221 T CB 1.420 70.203 68.868 -0.142 0.000 1.191 221 T HN 0.294 nan 8.240 nan 0.000 0.508 222 P HA 0.193 nan 4.420 nan 0.000 0.269 222 P C -0.369 176.823 177.300 -0.180 0.000 1.209 222 P CA -0.435 62.543 63.100 -0.203 0.000 0.776 222 P CB 0.364 31.968 31.700 -0.160 0.000 0.876 223 K N 2.229 122.516 120.400 -0.189 0.000 2.491 223 K HA 0.148 4.444 4.320 -0.039 0.000 0.279 223 K C 1.218 177.755 176.600 -0.105 0.000 1.026 223 K CA 1.260 57.459 56.287 -0.147 0.000 1.070 223 K CB -0.807 31.607 32.500 -0.144 0.000 0.887 223 K HN 0.779 nan 8.250 nan 0.000 0.481 224 G N 2.122 110.872 108.800 -0.083 0.000 2.179 224 G HA2 -0.308 3.629 3.960 -0.039 0.000 0.260 224 G HA3 -0.308 3.629 3.960 -0.039 0.000 0.260 224 G C 0.135 174.998 174.900 -0.061 0.000 0.977 224 G CA 0.386 45.449 45.100 -0.062 0.000 0.641 224 G HN 0.722 nan 8.290 nan 0.000 0.533 225 S N 0.560 116.214 115.700 -0.077 0.000 2.552 225 S HA 0.407 4.854 4.470 -0.039 0.000 0.289 225 S C 2.009 176.574 174.600 -0.058 0.000 1.304 225 S CA 0.993 59.148 58.200 -0.075 0.000 1.063 225 S CB 0.782 63.923 63.200 -0.099 0.000 0.848 225 S HN 1.566 nan 8.310 nan 0.000 0.499 226 S N 4.668 120.338 115.700 -0.050 0.000 2.447 226 S HA -0.098 4.349 4.470 -0.039 0.000 0.233 226 S C 1.627 176.209 174.600 -0.030 0.000 1.006 226 S CA 0.681 58.861 58.200 -0.033 0.000 0.957 226 S CB -0.403 62.780 63.200 -0.027 0.000 0.773 226 S HN 0.666 nan 8.310 nan 0.000 0.507 227 L N 2.422 123.613 121.223 -0.053 0.000 2.291 227 L HA 0.279 4.596 4.340 -0.039 0.000 0.214 227 L C 2.349 179.207 176.870 -0.021 0.000 1.120 227 L CA 1.150 55.959 54.840 -0.052 0.000 0.799 227 L CB -1.234 40.743 42.059 -0.136 0.000 0.925 227 L HN 0.388 nan 8.230 nan 0.000 0.446 228 G N -0.390 108.392 108.800 -0.030 0.000 2.476 228 G HA2 -0.409 3.527 3.960 -0.039 0.000 0.218 228 G HA3 -0.409 3.527 3.960 -0.039 0.000 0.218 228 G C 1.524 176.433 174.900 0.015 0.000 1.164 228 G CA 0.966 46.059 45.100 -0.012 0.000 0.768 228 G HN 0.551 nan 8.290 nan 0.000 0.560 229 N N 1.164 119.872 118.700 0.014 0.000 2.043 229 N HA -0.126 4.591 4.740 -0.039 0.000 0.193 229 N C 2.547 178.078 175.510 0.036 0.000 1.037 229 N CA 1.554 54.618 53.050 0.023 0.000 0.851 229 N CB -0.243 38.255 38.487 0.018 0.000 1.027 229 N HN 0.258 nan 8.380 nan 0.000 0.422 230 A N 0.946 123.795 122.820 0.047 0.000 1.902 230 A HA -0.058 4.239 4.320 -0.039 0.000 0.217 230 A C 2.518 180.147 177.584 0.076 0.000 1.181 230 A CA 1.314 53.391 52.037 0.067 0.000 0.623 230 A CB -0.824 18.233 19.000 0.095 0.000 0.818 230 A HN 0.229 nan 8.150 nan 0.000 0.443 231 V N 0.830 120.795 119.914 0.084 0.000 2.343 231 V HA -0.268 3.828 4.120 -0.039 0.000 0.247 231 V C 2.456 178.586 176.094 0.061 0.000 1.051 231 V CA 2.374 64.726 62.300 0.086 0.000 1.036 231 V CB -1.068 30.804 31.823 0.081 0.000 0.654 231 V HN 0.777 nan 8.190 nan 0.000 0.451 232 N N 0.299 119.033 118.700 0.057 0.000 2.084 232 N HA -0.139 4.578 4.740 -0.039 0.000 0.190 232 N C 1.681 177.215 175.510 0.039 0.000 1.030 232 N CA 1.646 54.730 53.050 0.057 0.000 0.849 232 N CB -0.299 38.220 38.487 0.052 0.000 1.012 232 N HN 0.438 nan 8.380 nan 0.000 0.423 233 L N -0.294 120.947 121.223 0.029 0.000 2.083 233 L HA -0.090 4.226 4.340 -0.039 0.000 0.209 233 L C 2.439 179.301 176.870 -0.013 0.000 1.083 233 L CA 1.177 56.026 54.840 0.014 0.000 0.752 233 L CB -0.691 41.381 42.059 0.021 0.000 0.899 233 L HN 0.250 nan 8.230 nan 0.000 0.433 234 A N -0.205 122.605 122.820 -0.018 0.000 1.902 234 A HA -0.137 4.160 4.320 -0.039 0.000 0.217 234 A C 2.359 179.877 177.584 -0.110 0.000 1.181 234 A CA 1.650 53.630 52.037 -0.095 0.000 0.623 234 A CB -0.767 18.203 19.000 -0.049 0.000 0.818 234 A HN 0.180 nan 8.150 nan 0.000 0.443 235 V N 0.227 120.126 119.914 -0.025 0.000 2.295 235 V HA -0.268 3.829 4.120 -0.039 0.000 0.246 235 V C 2.576 178.678 176.094 0.013 0.000 1.049 235 V CA 2.021 64.332 62.300 0.019 0.000 1.024 235 V CB -0.745 31.140 31.823 0.104 0.000 0.648 235 V HN 0.576 nan 8.190 nan 0.000 0.447 236 L N -0.268 120.960 121.223 0.008 0.000 2.046 236 L HA -0.210 4.107 4.340 -0.039 0.000 0.208 236 L C 2.564 179.421 176.870 -0.022 0.000 1.077 236 L CA 1.972 56.815 54.840 0.005 0.000 0.747 236 L CB -0.625 41.439 42.059 0.008 0.000 0.896 236 L HN 0.327 nan 8.230 nan 0.000 0.432 237 K N 0.775 121.139 120.400 -0.061 0.000 2.057 237 K HA -0.155 4.142 4.320 -0.039 0.000 0.206 237 K C 2.157 178.693 176.600 -0.107 0.000 1.050 237 K CA 1.179 57.413 56.287 -0.088 0.000 0.935 237 K CB -0.059 32.357 32.500 -0.140 0.000 0.715 237 K HN 0.194 nan 8.250 nan 0.000 0.439 238 L N 1.081 122.212 121.223 -0.154 0.000 2.083 238 L HA -0.195 4.122 4.340 -0.039 0.000 0.209 238 L C 2.375 179.230 176.870 -0.026 0.000 1.083 238 L CA 1.146 55.917 54.840 -0.115 0.000 0.752 238 L CB -0.590 41.392 42.059 -0.128 0.000 0.899 238 L HN 0.341 nan 8.230 nan 0.000 0.433 239 N N 0.459 119.160 118.700 0.002 0.000 2.142 239 N HA -0.193 4.524 4.740 -0.039 0.000 0.186 239 N C 1.724 177.245 175.510 0.019 0.000 1.023 239 N CA 1.411 54.481 53.050 0.033 0.000 0.852 239 N CB 0.058 38.574 38.487 0.048 0.000 0.998 239 N HN 0.292 nan 8.380 nan 0.000 0.424 240 E N -0.353 119.850 120.200 0.005 0.000 2.268 240 E HA -0.109 4.217 4.350 -0.039 0.000 0.195 240 E C 1.519 178.124 176.600 0.007 0.000 0.995 240 E CA 0.608 57.011 56.400 0.005 0.000 0.836 240 E CB 0.002 29.702 29.700 0.000 0.000 0.763 240 E HN 0.560 nan 8.360 nan 0.000 0.491 241 Q N -0.824 118.978 119.800 0.004 0.000 2.451 241 Q HA 0.050 4.367 4.340 -0.039 0.000 0.206 241 Q C 1.077 177.089 176.000 0.020 0.000 0.947 241 Q CA 0.491 56.302 55.803 0.012 0.000 0.937 241 Q CB 0.734 29.480 28.738 0.013 0.000 1.025 241 Q HN 0.382 nan 8.270 nan 0.000 0.511 242 G N 0.834 109.648 108.800 0.023 0.000 2.157 242 G HA2 -0.266 3.670 3.960 -0.039 0.000 0.248 242 G HA3 -0.266 3.670 3.960 -0.039 0.000 0.248 242 G C 0.549 175.475 174.900 0.042 0.000 0.979 242 G CA 0.257 45.377 45.100 0.033 0.000 0.650 242 G HN 0.371 nan 8.290 nan 0.000 0.529 243 L N 0.300 121.543 121.223 0.034 0.000 2.056 243 L HA 0.150 4.466 4.340 -0.039 0.000 0.207 243 L C 2.768 179.669 176.870 0.052 0.000 1.078 243 L CA 2.321 57.182 54.840 0.034 0.000 0.749 243 L CB -0.708 41.360 42.059 0.014 0.000 0.901 243 L HN 0.476 nan 8.230 nan 0.000 0.433 244 L N -0.432 120.834 121.223 0.073 0.000 2.083 244 L HA -0.223 4.094 4.340 -0.039 0.000 0.209 244 L C 2.301 179.289 176.870 0.197 0.000 1.083 244 L CA 1.182 56.113 54.840 0.152 0.000 0.752 244 L CB -0.693 41.486 42.059 0.200 0.000 0.899 244 L HN 0.260 nan 8.230 nan 0.000 0.433 245 D N 0.179 120.657 120.400 0.130 0.000 2.117 245 D HA -0.185 4.432 4.640 -0.039 0.000 0.198 245 D C 2.107 178.488 176.300 0.136 0.000 0.982 245 D CA 1.076 55.146 54.000 0.117 0.000 0.828 245 D CB 0.015 40.859 40.800 0.074 0.000 0.967 245 D HN 0.247 nan 8.370 nan 0.000 0.464 246 K N 0.680 121.148 120.400 0.113 0.000 2.057 246 K HA -0.076 4.221 4.320 -0.039 0.000 0.207 246 K C 2.307 178.995 176.600 0.147 0.000 1.049 246 K CA 0.606 56.955 56.287 0.104 0.000 0.931 246 K CB -0.083 32.457 32.500 0.067 0.000 0.714 246 K HN 0.087 nan 8.250 nan 0.000 0.440 247 L N 0.795 122.124 121.223 0.177 0.000 2.093 247 L HA -0.168 4.149 4.340 -0.039 0.000 0.208 247 L C 2.666 179.877 176.870 0.568 0.000 1.085 247 L CA 1.252 56.259 54.840 0.278 0.000 0.755 247 L CB -0.346 41.723 42.059 0.017 0.000 0.904 247 L HN 0.240 nan 8.230 nan 0.000 0.435 248 K N 0.574 121.277 120.400 0.504 0.000 2.057 248 K HA -0.163 4.133 4.320 -0.039 0.000 0.206 248 K C 1.740 178.557 176.600 0.361 0.000 1.050 248 K CA 1.612 58.110 56.287 0.352 0.000 0.935 248 K CB -0.010 32.454 32.500 -0.059 0.000 0.715 248 K HN 0.379 nan 8.250 nan 0.000 0.439 249 N N 0.481 119.358 118.700 0.295 0.000 2.120 249 N HA -0.183 4.534 4.740 -0.039 0.000 0.188 249 N C 1.772 177.424 175.510 0.236 0.000 1.024 249 N CA 1.113 54.353 53.050 0.317 0.000 0.852 249 N CB -0.011 38.613 38.487 0.228 0.000 1.003 249 N HN 0.172 nan 8.380 nan 0.000 0.424 250 K N 0.370 120.856 120.400 0.144 0.000 2.032 250 K HA -0.167 4.129 4.320 -0.039 0.000 0.209 250 K C 1.060 177.540 176.600 -0.199 0.000 1.048 250 K CA 1.470 57.698 56.287 -0.098 0.000 0.927 250 K CB -0.101 32.246 32.500 -0.256 0.000 0.712 250 K HN 0.303 nan 8.250 nan 0.000 0.441 251 W N -1.205 120.250 121.300 0.260 0.000 3.077 251 W HA 0.097 4.733 4.660 -0.040 0.000 0.266 251 W C 1.777 178.320 176.519 0.039 0.000 1.300 251 W CA -0.721 56.710 57.345 0.143 0.000 1.586 251 W CB 0.168 29.691 29.460 0.104 0.000 1.103 251 W HN 0.198 nan 8.180 nan 0.000 0.652 252 W N -2.267 119.025 121.300 -0.014 0.000 2.922 252 W HA 0.000 4.640 4.660 -0.034 0.000 0.260 252 W C 1.235 177.474 176.519 -0.467 0.000 1.088 252 W CA 0.711 57.848 57.345 -0.346 0.000 1.694 252 W CB -0.502 28.362 29.460 -0.993 0.000 1.064 252 W HN -0.125 nan 8.180 nan 0.000 0.611 253 Y N -0.111 120.409 120.300 0.367 0.000 2.581 253 Y HA 0.073 4.598 4.550 -0.041 0.000 0.271 253 Y C 1.838 177.806 175.900 0.114 0.000 1.100 253 Y CA -0.055 58.166 58.100 0.202 0.000 1.281 253 Y CB -1.001 37.562 38.460 0.173 0.000 1.237 253 Y HN -0.246 nan 8.280 nan 0.000 0.514 254 D N 1.027 121.550 120.400 0.204 0.000 2.182 254 D HA -0.129 4.488 4.640 -0.039 0.000 0.201 254 D C 0.831 177.165 176.300 0.055 0.000 0.986 254 D CA 1.521 55.580 54.000 0.099 0.000 0.847 254 D CB -0.065 40.752 40.800 0.028 0.000 0.942 254 D HN 0.329 nan 8.370 nan 0.000 0.467 255 K N 0.082 120.510 120.400 0.045 0.000 2.676 255 K HA 0.278 4.575 4.320 -0.039 0.000 0.205 255 K C 0.540 177.164 176.600 0.040 0.000 1.084 255 K CA -0.290 56.013 56.287 0.026 0.000 1.057 255 K CB 1.611 34.105 32.500 -0.012 0.000 0.791 255 K HN -0.062 nan 8.250 nan 0.000 0.484 256 G N 1.319 110.162 108.800 0.071 0.000 2.559 256 G HA2 -0.073 3.864 3.960 -0.039 0.000 0.235 256 G HA3 -0.073 3.864 3.960 -0.039 0.000 0.235 256 G C 0.107 175.025 174.900 0.030 0.000 1.266 256 G CA -0.152 44.978 45.100 0.051 0.000 0.847 256 G HN 0.319 nan 8.290 nan 0.000 0.583 257 E N 0.019 120.218 120.200 -0.002 0.000 2.569 257 E HA 0.208 4.535 4.350 -0.039 0.000 0.205 257 E C 0.025 176.628 176.600 0.005 0.000 1.006 257 E CA -0.416 55.985 56.400 0.001 0.000 0.985 257 E CB 0.337 30.030 29.700 -0.013 0.000 1.060 257 E HN 0.325 nan 8.360 nan 0.000 0.460 258 c N 0.000 118.610 118.600 0.017 0.000 2.653 258 c HA 0.000 4.547 4.570 -0.039 0.000 0.325 258 c CA 0.000 56.340 56.329 0.019 0.000 1.963 258 c CB 0.000 42.521 42.510 0.018 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568