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_A 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 0.000 174.582 174.600 -0.030 0.000 1.055 3 S CA 0.000 58.240 58.200 0.067 0.000 1.107 3 S CB 0.000 63.344 63.200 0.240 0.000 0.593 4 G N 5.151 113.929 108.800 -0.037 0.000 2.601 4 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.306 4 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.306 4 G C 0.460 175.295 174.900 -0.107 0.000 1.172 4 G CA 0.643 45.698 45.100 -0.075 0.000 0.966 4 G HN 0.690 nan 8.290 nan 0.000 0.542 5 N N 2.355 120.950 118.700 -0.175 0.000 2.280 5 N HA 0.437 5.177 4.740 -0.000 0.000 0.192 5 N C 0.701 176.065 175.510 -0.243 0.000 1.109 5 N CA 0.868 53.811 53.050 -0.179 0.000 0.855 5 N CB 0.550 38.932 38.487 -0.174 0.000 0.974 5 N HN 0.924 nan 8.380 nan 0.000 0.482 6 A N 1.249 123.888 122.820 -0.303 0.000 2.309 6 A HA 0.493 4.813 4.320 -0.000 0.000 0.290 6 A C 0.142 177.661 177.584 -0.109 0.000 1.206 6 A CA -0.290 51.559 52.037 -0.313 0.000 0.850 6 A CB 0.471 19.180 19.000 -0.485 0.000 1.118 6 A HN 0.061 nan 8.150 nan 0.000 0.523 7 R N 3.035 123.487 120.500 -0.080 0.000 2.502 7 R HA 0.349 4.689 4.340 -0.000 0.000 0.300 7 R C -0.796 175.501 176.300 -0.006 0.000 0.984 7 R CA -0.697 55.388 56.100 -0.026 0.000 0.882 7 R CB 1.704 31.983 30.300 -0.035 0.000 1.180 7 R HN 0.725 nan 8.270 nan 0.000 0.444 8 I N 2.221 122.805 120.570 0.023 0.000 2.826 8 I HA -0.136 4.034 4.170 -0.000 0.000 0.295 8 I C 1.370 177.490 176.117 0.006 0.000 1.213 8 I CA 1.523 62.836 61.300 0.022 0.000 1.436 8 I CB 0.324 38.349 38.000 0.042 0.000 1.348 8 I HN 1.082 nan 8.210 nan 0.000 0.570 9 G N 4.936 113.731 108.800 -0.008 0.000 2.195 9 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 9 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 9 G C 0.155 175.044 174.900 -0.019 0.000 0.984 9 G CA -0.082 45.013 45.100 -0.008 0.000 0.633 9 G HN 0.576 nan 8.290 nan 0.000 0.525 10 K N 0.420 120.803 120.400 -0.028 0.000 2.350 10 K HA 0.631 4.950 4.320 -0.000 0.000 0.241 10 K C -2.702 173.870 176.600 -0.047 0.000 0.994 10 K CA -2.361 53.905 56.287 -0.036 0.000 0.839 10 K CB 1.876 34.353 32.500 -0.039 0.000 1.244 10 K HN -0.088 nan 8.250 nan 0.000 0.443 11 P HA -0.031 nan 4.420 nan 0.000 0.264 11 P C -1.145 176.117 177.300 -0.063 0.000 1.193 11 P CA 0.042 63.111 63.100 -0.052 0.000 0.763 11 P CB 0.539 32.209 31.700 -0.050 0.000 0.810 12 A N 6.187 128.981 122.820 -0.043 0.000 2.483 12 A HA 0.320 4.640 4.320 -0.000 0.000 0.238 12 A C -1.971 175.579 177.584 -0.057 0.000 1.070 12 A CA -1.043 50.972 52.037 -0.036 0.000 0.770 12 A CB -1.236 17.825 19.000 0.102 0.000 1.008 12 A HN 0.415 nan 8.150 nan 0.000 0.497 13 P HA 0.059 nan 4.420 nan 0.000 0.261 13 P C -0.401 176.963 177.300 0.106 0.000 1.183 13 P CA 0.091 63.117 63.100 -0.124 0.000 0.761 13 P CB 0.396 31.877 31.700 -0.365 0.000 0.785 14 D N 2.361 122.780 120.400 0.031 0.000 2.360 14 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 14 D C -0.604 175.770 176.300 0.124 0.000 1.184 14 D CA 0.259 54.240 54.000 -0.032 0.000 0.930 14 D CB 0.173 40.931 40.800 -0.070 0.000 1.161 14 D HN 0.235 nan 8.370 nan 0.000 0.447 15 F N -1.059 118.931 119.950 0.067 0.000 2.678 15 F HA 0.520 5.047 4.527 -0.000 0.000 0.308 15 F C -1.076 174.742 175.800 0.029 0.000 1.118 15 F CA -1.164 56.870 58.000 0.055 0.000 0.959 15 F CB 1.166 40.209 39.000 0.071 0.000 1.305 15 F HN 0.108 nan 8.300 nan 0.000 0.443 16 K N 1.903 122.461 120.400 0.263 0.000 2.443 16 K HA 0.903 5.223 4.320 -0.000 0.000 0.252 16 K C -1.740 174.956 176.600 0.160 0.000 0.933 16 K CA -0.876 55.510 56.287 0.166 0.000 0.792 16 K CB 2.153 34.696 32.500 0.072 0.000 1.185 16 K HN 1.207 nan 8.250 nan 0.000 0.425 17 A N 2.032 124.931 122.820 0.131 0.000 2.594 17 A HA 0.471 4.791 4.320 -0.000 0.000 0.295 17 A C -1.054 176.541 177.584 0.017 0.000 1.071 17 A CA -0.698 51.368 52.037 0.048 0.000 0.685 17 A CB 1.592 20.597 19.000 0.007 0.000 1.285 17 A HN 0.558 nan 8.150 nan 0.000 0.405 18 T N 1.565 116.097 114.554 -0.036 0.000 2.884 18 T HA 0.583 4.933 4.350 -0.000 0.000 0.298 18 T C 0.360 175.027 174.700 -0.055 0.000 0.998 18 T CA 0.765 62.825 62.100 -0.066 0.000 1.124 18 T CB 0.997 69.765 68.868 -0.166 0.000 0.931 18 T HN 1.423 nan 8.240 nan 0.000 0.531 19 A N 2.609 125.430 122.820 0.001 0.000 2.430 19 A HA 0.762 5.082 4.320 -0.000 0.000 0.300 19 A C -0.615 177.048 177.584 0.131 0.000 1.124 19 A CA -0.769 51.298 52.037 0.050 0.000 0.766 19 A CB 1.335 20.362 19.000 0.045 0.000 1.328 19 A HN 0.633 nan 8.150 nan 0.000 0.424 20 V N 1.190 121.205 119.914 0.169 0.000 2.385 20 V HA 0.443 4.563 4.120 -0.000 0.000 0.269 20 V C -0.489 175.662 176.094 0.095 0.000 1.043 20 V CA -0.222 62.203 62.300 0.207 0.000 0.906 20 V CB 0.816 32.772 31.823 0.222 0.000 0.995 20 V HN 0.555 nan 8.190 nan 0.000 0.467 21 V N 4.163 124.124 119.914 0.078 0.000 2.482 21 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 21 V C -0.132 175.974 176.094 0.019 0.000 1.026 21 V CA -0.643 61.683 62.300 0.044 0.000 0.856 21 V CB 1.467 33.322 31.823 0.053 0.000 1.001 21 V HN 0.949 nan 8.190 nan 0.000 0.424 22 D N 4.337 124.742 120.400 0.008 0.000 2.689 22 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 22 D C 1.365 177.651 176.300 -0.024 0.000 1.148 22 D CA 1.730 55.726 54.000 -0.006 0.000 0.656 22 D CB -0.974 39.825 40.800 -0.002 0.000 1.050 22 D HN 1.445 nan 8.370 nan 0.000 0.426 23 G N -1.657 107.126 108.800 -0.027 0.000 2.168 23 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.263 23 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.263 23 G C 0.410 175.227 174.900 -0.139 0.000 0.977 23 G CA 0.928 45.994 45.100 -0.057 0.000 0.659 23 G HN 1.258 nan 8.290 nan 0.000 0.533 24 A N -0.897 121.847 122.820 -0.127 0.000 2.435 24 A HA 0.883 5.203 4.320 -0.000 0.000 0.296 24 A C -0.586 176.951 177.584 -0.078 0.000 1.147 24 A CA -0.849 51.046 52.037 -0.236 0.000 0.775 24 A CB 1.004 19.920 19.000 -0.139 0.000 1.340 24 A HN 0.570 nan 8.150 nan 0.000 0.427 25 F N 0.913 120.840 119.950 -0.039 0.000 2.394 25 F HA 0.670 5.197 4.527 -0.000 0.000 0.340 25 F C 0.601 176.382 175.800 -0.032 0.000 1.105 25 F CA -0.372 57.593 58.000 -0.059 0.000 1.124 25 F CB 1.153 40.090 39.000 -0.105 0.000 1.145 25 F HN 0.592 nan 8.300 nan 0.000 0.505 26 K N 1.478 121.982 120.400 0.174 0.000 2.551 26 K HA 0.307 4.627 4.320 -0.000 0.000 0.269 26 K C -1.260 175.379 176.600 0.065 0.000 0.949 26 K CA -0.727 55.616 56.287 0.094 0.000 0.849 26 K CB 1.836 34.381 32.500 0.075 0.000 1.411 26 K HN 0.421 nan 8.250 nan 0.000 0.432 27 E N 1.768 121.996 120.200 0.047 0.000 2.259 27 E HA 0.266 4.616 4.350 -0.000 0.000 0.281 27 E C -0.873 175.759 176.600 0.053 0.000 1.027 27 E CA -0.461 55.963 56.400 0.039 0.000 0.838 27 E CB 1.779 31.494 29.700 0.026 0.000 1.066 27 E HN 0.278 nan 8.360 nan 0.000 0.401 28 V N 4.042 124.006 119.914 0.083 0.000 2.540 28 V HA 0.371 4.491 4.120 -0.000 0.000 0.302 28 V C -0.110 176.079 176.094 0.158 0.000 1.035 28 V CA -0.786 61.596 62.300 0.138 0.000 0.873 28 V CB 1.790 33.730 31.823 0.196 0.000 0.992 28 V HN 0.571 nan 8.190 nan 0.000 0.428 29 K N 3.768 124.227 120.400 0.097 0.000 2.426 29 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 29 K C 0.384 176.908 176.600 -0.127 0.000 0.941 29 K CA -0.850 55.425 56.287 -0.021 0.000 0.808 29 K CB 2.599 35.065 32.500 -0.057 0.000 1.265 29 K HN 0.346 nan 8.250 nan 0.000 0.432 30 L N 2.244 123.100 121.223 -0.613 0.000 2.042 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 30 L C 2.390 179.174 176.870 -0.144 0.000 1.076 30 L CA 2.731 57.201 54.840 -0.617 0.000 0.749 30 L CB -0.738 40.696 42.059 -1.043 0.000 0.893 30 L HN 0.989 nan 8.230 nan 0.000 0.432 31 S N -1.230 114.362 115.700 -0.180 0.000 2.420 31 S HA -0.244 4.226 4.470 -0.000 0.000 0.237 31 S C 1.691 176.221 174.600 -0.117 0.000 1.023 31 S CA 1.448 59.579 58.200 -0.115 0.000 0.991 31 S CB -0.898 62.236 63.200 -0.110 0.000 0.792 31 S HN 0.601 nan 8.310 nan 0.000 0.488 32 D N 0.429 120.721 120.400 -0.180 0.000 2.263 32 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 32 D C 0.678 176.682 176.300 -0.494 0.000 0.971 32 D CA 1.026 54.808 54.000 -0.363 0.000 0.867 32 D CB -0.324 40.127 40.800 -0.582 0.000 0.929 32 D HN 0.681 nan 8.370 nan 0.000 0.492 33 Y N 0.009 120.277 120.300 -0.054 0.000 2.524 33 Y HA 0.179 4.729 4.550 -0.000 0.000 0.266 33 Y C 0.722 176.609 175.900 -0.020 0.000 1.180 33 Y CA -0.621 57.465 58.100 -0.022 0.000 1.244 33 Y CB 0.065 38.518 38.460 -0.012 0.000 1.125 33 Y HN -0.341 nan 8.280 nan 0.000 0.524 34 K N 0.718 121.137 120.400 0.032 0.000 2.530 34 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 34 K C 1.245 177.864 176.600 0.033 0.000 1.004 34 K CA 1.346 57.642 56.287 0.015 0.000 1.071 34 K CB -0.166 32.321 32.500 -0.021 0.000 0.876 34 K HN 0.505 nan 8.250 nan 0.000 0.487 35 G N 2.457 111.282 108.800 0.041 0.000 2.199 35 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 35 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 35 G C -0.140 174.826 174.900 0.109 0.000 0.982 35 G CA 0.523 45.659 45.100 0.059 0.000 0.632 35 G HN 0.540 nan 8.290 nan 0.000 0.529 36 K N -0.875 119.610 120.400 0.141 0.000 2.340 36 K HA 0.662 4.982 4.320 -0.000 0.000 0.244 36 K C -0.669 176.072 176.600 0.235 0.000 0.973 36 K CA -1.009 55.406 56.287 0.214 0.000 0.828 36 K CB 1.425 34.066 32.500 0.234 0.000 1.226 36 K HN 0.035 nan 8.250 nan 0.000 0.437 37 Y N 0.397 120.765 120.300 0.113 0.000 2.314 37 Y HA 0.285 4.835 4.550 -0.000 0.000 0.334 37 Y C -0.015 175.932 175.900 0.078 0.000 1.266 37 Y CA -0.126 58.036 58.100 0.103 0.000 1.391 37 Y CB 1.061 39.600 38.460 0.132 0.000 1.306 37 Y HN 0.100 nan 8.280 nan 0.000 0.558 38 V N 2.919 122.912 119.914 0.132 0.000 2.709 38 V HA 0.354 4.474 4.120 -0.000 0.000 0.308 38 V C -1.099 175.022 176.094 0.045 0.000 1.062 38 V CA -1.046 61.263 62.300 0.015 0.000 0.901 38 V CB 1.960 33.737 31.823 -0.076 0.000 1.003 38 V HN 0.404 nan 8.190 nan 0.000 0.425 39 V N 5.791 125.684 119.914 -0.036 0.000 2.311 39 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 39 V C -0.379 175.641 176.094 -0.123 0.000 1.022 39 V CA -0.399 61.861 62.300 -0.067 0.000 0.830 39 V CB 1.335 33.031 31.823 -0.213 0.000 1.012 39 V HN 0.635 nan 8.190 nan 0.000 0.452 40 L N 8.098 129.295 121.223 -0.042 0.000 2.265 40 L HA 0.668 5.007 4.340 -0.000 0.000 0.289 40 L C -0.648 176.196 176.870 -0.044 0.000 1.033 40 L CA -0.090 54.658 54.840 -0.154 0.000 0.814 40 L CB 0.757 42.703 42.059 -0.188 0.000 1.203 40 L HN 0.551 nan 8.230 nan 0.000 0.423 41 F N 3.604 123.350 119.950 -0.341 0.000 2.477 41 F HA 0.686 5.213 4.527 -0.000 0.000 0.335 41 F C -1.268 174.440 175.800 -0.154 0.000 1.130 41 F CA -1.366 56.519 58.000 -0.191 0.000 0.948 41 F CB 0.457 39.265 39.000 -0.319 0.000 1.154 41 F HN 0.206 nan 8.300 nan 0.000 0.439 42 F N 3.954 123.913 119.950 0.016 0.000 2.377 42 F HA 0.612 5.139 4.527 -0.000 0.000 0.328 42 F C -0.295 175.601 175.800 0.160 0.000 1.094 42 F CA -0.624 57.345 58.000 -0.051 0.000 1.093 42 F CB 1.369 40.376 39.000 0.012 0.000 1.214 42 F HN 0.629 nan 8.300 nan 0.000 0.518 43 Y N 0.888 121.297 120.300 0.182 0.000 2.571 43 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 43 Y C -2.633 173.353 175.900 0.144 0.000 1.076 43 Y CA -2.692 55.525 58.100 0.196 0.000 1.029 43 Y CB 0.802 39.392 38.460 0.216 0.000 1.308 43 Y HN 0.219 nan 8.280 nan 0.000 0.461 44 P HA 0.017 nan 4.420 nan 0.000 0.213 44 P C -0.423 176.877 177.300 -0.000 0.000 1.170 44 P CA 1.229 64.355 63.100 0.042 0.000 0.889 44 P CB 1.287 33.030 31.700 0.072 0.000 0.782 45 L N -0.729 120.579 121.223 0.142 0.000 2.493 45 L HA 0.348 4.688 4.340 -0.000 0.000 0.265 45 L C -0.650 176.257 176.870 0.062 0.000 0.954 45 L CA -1.062 53.813 54.840 0.059 0.000 0.844 45 L CB 2.305 44.358 42.059 -0.010 0.000 1.302 45 L HN -0.243 nan 8.230 nan 0.000 0.405 46 D N 1.682 122.055 120.400 -0.044 0.000 2.378 46 D HA 0.213 4.853 4.640 -0.000 0.000 0.238 46 D C 0.222 175.951 176.300 -0.952 0.000 1.180 46 D CA 0.594 54.168 54.000 -0.710 0.000 0.895 46 D CB 0.287 40.850 40.800 -0.396 0.000 1.192 46 D HN 0.356 nan 8.370 nan 0.000 0.438 47 F N -1.923 116.827 119.950 -2.000 0.000 3.074 47 F HA -0.274 4.253 4.527 -0.000 0.000 0.289 47 F C 1.111 176.486 175.800 -0.708 0.000 0.863 47 F CA 0.882 58.207 58.000 -1.126 0.000 1.121 47 F CB -2.283 36.304 39.000 -0.688 0.000 1.169 47 F HN 0.355 nan 8.300 nan 0.000 0.570 48 T N -4.359 109.851 114.554 -0.572 0.000 2.644 48 T HA 0.763 5.112 4.350 -0.000 0.000 0.253 48 T C 0.726 174.971 174.700 -0.759 0.000 0.910 48 T CA -0.072 61.514 62.100 -0.858 0.000 1.066 48 T CB 0.977 69.599 68.868 -0.412 0.000 1.484 48 T HN -0.146 nan 8.240 nan 0.000 0.560 49 F N -0.131 119.915 119.950 0.161 0.000 2.482 49 F HA 0.442 4.969 4.527 -0.000 0.000 0.278 49 F C 1.423 177.303 175.800 0.132 0.000 0.969 49 F CA -0.394 57.691 58.000 0.143 0.000 1.223 49 F CB -0.695 38.367 39.000 0.103 0.000 1.140 49 F HN 0.216 nan 8.300 nan 0.000 0.672 53 T N -0.705 113.829 114.554 -0.034 0.000 2.867 53 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 53 T C 1.575 176.229 174.700 -0.075 0.000 1.057 53 T CA 1.821 63.894 62.100 -0.044 0.000 1.136 53 T CB -0.150 68.718 68.868 -0.001 0.000 0.874 53 T HN 0.322 nan 8.240 nan 0.000 0.466 54 E N 0.752 120.921 120.200 -0.051 0.000 2.076 54 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 54 E C 2.232 178.797 176.600 -0.058 0.000 0.979 54 E CA 1.030 57.395 56.400 -0.058 0.000 0.807 54 E CB -0.235 29.489 29.700 0.039 0.000 0.761 54 E HN 0.536 nan 8.360 nan 0.000 0.454 55 I N 1.082 121.616 120.570 -0.060 0.000 2.226 55 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 55 I C 2.338 178.415 176.117 -0.066 0.000 1.100 55 I CA 1.130 62.419 61.300 -0.017 0.000 1.374 55 I CB -0.195 37.651 38.000 -0.257 0.000 1.057 55 I HN 0.079 nan 8.210 nan 0.000 0.413 56 I N 0.632 121.114 120.570 -0.146 0.000 2.252 56 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 56 I C 2.778 178.834 176.117 -0.102 0.000 1.102 56 I CA 1.255 62.476 61.300 -0.131 0.000 1.385 56 I CB -0.443 37.468 38.000 -0.148 0.000 1.064 56 I HN 0.171 nan 8.210 nan 0.000 0.414 57 A N 0.675 123.411 122.820 -0.140 0.000 1.877 57 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 57 A C 2.098 179.541 177.584 -0.236 0.000 1.186 57 A CA 1.629 53.542 52.037 -0.206 0.000 0.620 57 A CB -0.961 17.866 19.000 -0.288 0.000 0.822 57 A HN 0.321 nan 8.150 nan 0.000 0.443 58 F N -0.091 119.742 119.950 -0.196 0.000 2.146 58 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 58 F C 2.987 178.735 175.800 -0.086 0.000 1.096 58 F CA 1.487 59.365 58.000 -0.203 0.000 1.275 58 F CB -0.540 38.187 39.000 -0.455 0.000 1.008 58 F HN 0.248 nan 8.300 nan 0.000 0.480 59 S N 0.069 115.826 115.700 0.095 0.000 2.368 59 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 59 S C 2.045 176.667 174.600 0.037 0.000 1.030 59 S CA 1.577 59.809 58.200 0.054 0.000 0.999 59 S CB -0.375 62.822 63.200 -0.006 0.000 0.844 59 S HN 0.313 nan 8.310 nan 0.000 0.459 60 N N 1.242 119.944 118.700 0.003 0.000 2.205 60 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 60 N C 1.254 176.780 175.510 0.026 0.000 1.015 60 N CA 0.925 53.973 53.050 -0.004 0.000 0.862 60 N CB -0.237 38.230 38.487 -0.034 0.000 0.986 60 N HN 0.437 nan 8.380 nan 0.000 0.429 61 R N 0.184 120.720 120.500 0.060 0.000 2.466 61 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 61 R C 1.294 177.746 176.300 0.253 0.000 0.976 61 R CA -0.049 56.122 56.100 0.118 0.000 1.081 61 R CB 0.275 30.644 30.300 0.115 0.000 1.215 61 R HN 0.104 nan 8.270 nan 0.000 0.546 62 A N 1.471 124.418 122.820 0.211 0.000 1.948 62 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 62 A C 1.827 179.560 177.584 0.248 0.000 1.177 62 A CA 1.348 53.532 52.037 0.244 0.000 0.636 62 A CB -0.067 19.017 19.000 0.139 0.000 0.815 62 A HN 0.152 nan 8.150 nan 0.000 0.449 63 E N 0.226 120.517 120.200 0.153 0.000 2.204 63 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 63 E C 1.361 178.016 176.600 0.093 0.000 0.989 63 E CA 1.013 57.479 56.400 0.111 0.000 0.824 63 E CB -0.393 29.346 29.700 0.065 0.000 0.756 63 E HN 0.577 nan 8.360 nan 0.000 0.477 64 D N -0.120 120.322 120.400 0.070 0.000 2.149 64 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 64 D C 1.710 177.930 176.300 -0.133 0.000 0.990 64 D CA 0.898 54.855 54.000 -0.071 0.000 0.839 64 D CB -0.317 40.370 40.800 -0.189 0.000 0.948 64 D HN 0.218 nan 8.370 nan 0.000 0.460 65 F N 0.469 120.461 119.950 0.069 0.000 2.219 65 F HA 0.114 4.640 4.527 -0.000 0.000 0.294 65 F C 2.521 178.369 175.800 0.080 0.000 1.086 65 F CA 0.436 58.488 58.000 0.086 0.000 1.330 65 F CB -0.188 38.882 39.000 0.117 0.000 1.047 65 F HN -0.229 nan 8.300 nan 0.000 0.495 66 R N 0.594 121.245 120.500 0.251 0.000 2.120 66 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 66 R C 1.895 178.266 176.300 0.117 0.000 1.123 66 R CA 1.098 57.301 56.100 0.172 0.000 0.975 66 R CB -0.236 30.148 30.300 0.140 0.000 0.866 66 R HN 0.234 nan 8.270 nan 0.000 0.446 67 K N 0.233 120.684 120.400 0.085 0.000 2.362 67 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 67 K C 1.409 178.038 176.600 0.049 0.000 1.046 67 K CA 0.776 57.095 56.287 0.052 0.000 0.952 67 K CB 0.144 32.660 32.500 0.025 0.000 0.753 67 K HN 0.220 nan 8.250 nan 0.000 0.466 68 L N -0.287 120.970 121.223 0.057 0.000 2.592 68 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 68 L C 0.803 177.720 176.870 0.078 0.000 1.127 68 L CA 0.077 54.946 54.840 0.048 0.000 0.884 68 L CB 0.116 42.190 42.059 0.024 0.000 1.065 68 L HN 0.341 nan 8.230 nan 0.000 0.457 69 G N 0.429 109.297 108.800 0.113 0.000 2.198 69 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 69 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 69 G C -0.133 174.890 174.900 0.206 0.000 1.042 69 G CA 0.167 45.352 45.100 0.143 0.000 0.791 69 G HN 0.371 nan 8.290 nan 0.000 0.502 70 C N 0.691 120.128 119.300 0.227 0.000 2.369 70 C HA 0.754 5.214 4.460 -0.000 0.000 0.322 70 C C 0.041 175.173 174.990 0.237 0.000 1.258 70 C CA -1.015 58.175 59.018 0.287 0.000 1.487 70 C CB 1.179 29.143 27.740 0.373 0.000 2.165 70 C HN 0.449 nan 8.230 nan 0.000 0.483 71 E N 3.165 123.452 120.200 0.145 0.000 2.242 71 E HA 0.525 4.875 4.350 -0.000 0.000 0.275 71 E C -0.824 175.716 176.600 -0.101 0.000 1.002 71 E CA -0.302 56.120 56.400 0.037 0.000 0.841 71 E CB 2.042 31.731 29.700 -0.019 0.000 1.109 71 E HN 0.554 nan 8.360 nan 0.000 0.394 72 V N 3.508 123.342 119.914 -0.132 0.000 2.448 72 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 72 V C -0.139 175.843 176.094 -0.187 0.000 1.025 72 V CA -0.652 61.510 62.300 -0.231 0.000 0.859 72 V CB 1.257 32.899 31.823 -0.302 0.000 0.988 72 V HN 0.412 nan 8.190 nan 0.000 0.431 73 L N 4.041 125.117 121.223 -0.245 0.000 2.385 73 L HA 0.830 5.170 4.340 -0.000 0.000 0.273 73 L C 0.472 176.986 176.870 -0.593 0.000 0.990 73 L CA -0.448 54.199 54.840 -0.321 0.000 0.821 73 L CB 2.142 43.992 42.059 -0.347 0.000 1.279 73 L HN 0.748 nan 8.230 nan 0.000 0.412 74 G N 1.287 109.655 108.800 -0.719 0.000 2.417 74 G HA2 0.646 4.606 3.960 -0.000 0.000 0.334 74 G HA3 0.646 4.606 3.960 -0.000 0.000 0.334 74 G C -1.582 172.849 174.900 -0.782 0.000 1.150 74 G CA -0.560 43.701 45.100 -1.398 0.000 0.923 74 G HN 0.386 nan 8.290 nan 0.000 0.485 75 V N 0.616 120.074 119.914 -0.760 0.000 2.969 75 V HA 0.846 4.966 4.120 -0.000 0.000 0.304 75 V C -0.516 175.179 176.094 -0.666 0.000 1.192 75 V CA 0.046 61.971 62.300 -0.625 0.000 0.962 75 V CB 2.055 33.337 31.823 -0.902 0.000 1.045 75 V HN 1.541 nan 8.190 nan 0.000 0.428 76 S N 3.756 119.150 115.700 -0.510 0.000 2.651 76 S HA 0.543 5.013 4.470 -0.000 0.000 0.279 76 S C 0.697 175.164 174.600 -0.222 0.000 1.148 76 S CA -0.021 57.833 58.200 -0.577 0.000 0.837 76 S CB 1.275 63.889 63.200 -0.977 0.000 1.138 76 S HN 1.986 nan 8.310 nan 0.000 0.478 77 V N -1.635 118.177 119.914 -0.169 0.000 3.078 77 V HA 0.096 4.216 4.120 -0.000 0.000 0.265 77 V C 0.441 176.458 176.094 -0.129 0.000 1.122 77 V CA 0.747 62.980 62.300 -0.111 0.000 1.141 77 V CB -1.335 30.440 31.823 -0.080 0.000 0.735 77 V HN 0.773 nan 8.190 nan 0.000 0.498 78 D N 2.436 122.750 120.400 -0.143 0.000 2.400 78 D HA 0.160 4.800 4.640 -0.000 0.000 0.238 78 D C 0.770 176.845 176.300 -0.374 0.000 1.157 78 D CA 0.996 54.882 54.000 -0.192 0.000 0.889 78 D CB 1.321 42.048 40.800 -0.122 0.000 1.199 78 D HN 0.637 nan 8.370 nan 0.000 0.436 79 S N 0.584 116.123 115.700 -0.269 0.000 2.624 79 S HA -0.042 4.428 4.470 -0.000 0.000 0.263 79 S C 1.275 175.593 174.600 -0.470 0.000 1.287 79 S CA -0.549 57.489 58.200 -0.269 0.000 0.990 79 S CB 1.370 64.561 63.200 -0.015 0.000 0.950 79 S HN 0.515 nan 8.310 nan 0.000 0.561 80 Q N 0.562 120.073 119.800 -0.482 0.000 2.224 80 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 80 Q C 1.532 177.340 176.000 -0.321 0.000 0.970 80 Q CA 1.492 56.984 55.803 -0.517 0.000 0.865 80 Q CB -0.816 27.348 28.738 -0.957 0.000 0.922 80 Q HN 0.774 nan 8.270 nan 0.000 0.445 81 F N 2.253 122.148 119.950 -0.092 0.000 2.186 81 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 81 F C 2.517 178.417 175.800 0.166 0.000 1.090 81 F CA 1.616 59.697 58.000 0.134 0.000 1.307 81 F CB -0.769 38.276 39.000 0.074 0.000 1.019 81 F HN 0.029 nan 8.300 nan 0.000 0.489 82 T N -1.564 113.143 114.554 0.256 0.000 2.821 82 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 82 T C 1.699 176.618 174.700 0.366 0.000 1.046 82 T CA 1.512 63.783 62.100 0.284 0.000 1.139 82 T CB -0.359 68.609 68.868 0.166 0.000 0.871 82 T HN 0.212 nan 8.240 nan 0.000 0.454 83 H N 0.671 119.875 119.070 0.224 0.000 2.321 83 H HA 0.037 4.593 4.556 -0.000 0.000 0.300 83 H C 2.178 177.648 175.328 0.235 0.000 1.087 83 H CA 0.882 57.070 56.048 0.233 0.000 1.319 83 H CB -0.826 29.028 29.762 0.154 0.000 1.379 83 H HN 0.180 nan 8.280 nan 0.000 0.501 84 L N 0.675 122.124 121.223 0.377 0.000 2.083 84 L HA -0.031 4.308 4.340 -0.000 0.000 0.209 84 L C 2.400 179.436 176.870 0.278 0.000 1.083 84 L CA 1.736 56.751 54.840 0.291 0.000 0.752 84 L CB -0.845 41.397 42.059 0.306 0.000 0.899 84 L HN 0.199 nan 8.230 nan 0.000 0.433 85 A N -1.544 121.489 122.820 0.354 0.000 1.972 85 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 85 A C 2.092 179.957 177.584 0.469 0.000 1.169 85 A CA 1.604 53.877 52.037 0.393 0.000 0.635 85 A CB -1.234 18.032 19.000 0.443 0.000 0.810 85 A HN 0.717 nan 8.150 nan 0.000 0.446 86 W N 0.259 121.617 121.300 0.097 0.000 2.476 86 W HA 0.085 4.745 4.660 -0.000 0.000 0.281 86 W C 1.716 178.168 176.519 -0.111 0.000 1.230 86 W CA 0.491 57.682 57.345 -0.257 0.000 1.287 86 W CB -0.370 28.688 29.460 -0.670 0.000 1.108 86 W HN 0.297 nan 8.180 nan 0.000 0.567 87 I N 1.029 121.642 120.570 0.071 0.000 2.286 87 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 87 I C 1.364 177.487 176.117 0.010 0.000 1.115 87 I CA 1.189 62.465 61.300 -0.042 0.000 1.392 87 I CB -0.502 37.499 38.000 0.001 0.000 1.065 87 I HN -0.159 nan 8.210 nan 0.000 0.418 88 N N 0.557 119.314 118.700 0.095 0.000 2.421 88 N HA 0.031 4.771 4.740 -0.000 0.000 0.201 88 N C -0.272 175.314 175.510 0.127 0.000 1.198 88 N CA 0.412 53.522 53.050 0.099 0.000 0.838 88 N CB 0.088 38.647 38.487 0.119 0.000 1.011 88 N HN 0.186 nan 8.380 nan 0.000 0.463 89 T N 1.918 116.556 114.554 0.140 0.000 2.770 89 T HA 0.352 4.702 4.350 -0.000 0.000 0.283 89 T C -2.539 172.206 174.700 0.075 0.000 0.988 89 T CA -1.481 60.722 62.100 0.170 0.000 0.957 89 T CB 2.368 71.442 68.868 0.344 0.000 0.930 89 T HN -0.094 nan 8.240 nan 0.000 0.443 90 P HA 0.172 nan 4.420 nan 0.000 0.268 90 P C 0.764 178.071 177.300 0.012 0.000 1.208 90 P CA -0.274 62.842 63.100 0.027 0.000 0.777 90 P CB 0.719 32.442 31.700 0.039 0.000 0.875 91 R N 1.728 122.212 120.500 -0.026 0.000 2.120 91 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 91 R C 1.479 177.783 176.300 0.008 0.000 1.123 91 R CA 1.461 57.537 56.100 -0.041 0.000 0.975 91 R CB -0.368 29.893 30.300 -0.065 0.000 0.866 91 R HN 0.421 nan 8.270 nan 0.000 0.446 92 K N 0.612 121.025 120.400 0.022 0.000 2.283 92 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 92 K C 1.339 177.978 176.600 0.065 0.000 1.048 92 K CA 0.928 57.237 56.287 0.038 0.000 0.948 92 K CB 0.139 32.657 32.500 0.029 0.000 0.742 92 K HN 0.077 nan 8.250 nan 0.000 0.458 93 E N -0.432 119.818 120.200 0.083 0.000 2.479 93 E HA 0.133 4.483 4.350 -0.000 0.000 0.193 93 E C 0.732 177.435 176.600 0.172 0.000 1.049 93 E CA 0.533 57.005 56.400 0.122 0.000 0.870 93 E CB 0.543 30.322 29.700 0.131 0.000 0.944 93 E HN 0.395 nan 8.360 nan 0.000 0.492 94 G N 0.784 109.677 108.800 0.155 0.000 2.144 94 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 94 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 94 G C 0.619 175.688 174.900 0.281 0.000 0.988 94 G CA -0.080 45.150 45.100 0.216 0.000 0.659 94 G HN 0.503 nan 8.290 nan 0.000 0.522 95 G N -1.123 107.752 108.800 0.125 0.000 2.543 95 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 95 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 95 G C 1.067 175.663 174.900 -0.507 0.000 1.310 95 G CA -0.398 44.647 45.100 -0.091 0.000 1.025 95 G HN 0.457 nan 8.290 nan 0.000 0.502 96 L N 0.215 120.972 121.223 -0.777 0.000 2.513 96 L HA 0.254 4.594 4.340 -0.000 0.000 0.222 96 L C 1.812 178.479 176.870 -0.338 0.000 1.096 96 L CA 0.616 55.044 54.840 -0.688 0.000 0.857 96 L CB -0.733 40.814 42.059 -0.852 0.000 1.026 96 L HN 0.951 nan 8.230 nan 0.000 0.469 97 G N 1.302 109.968 108.800 -0.223 0.000 2.682 97 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 97 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 97 G C -2.485 172.344 174.900 -0.118 0.000 1.333 97 G CA -0.585 44.442 45.100 -0.121 0.000 0.904 97 G HN 0.124 nan 8.290 nan 0.000 0.569 98 P HA 0.455 nan 4.420 nan 0.000 0.271 98 P C -0.148 177.109 177.300 -0.072 0.000 1.216 98 P CA 0.097 63.160 63.100 -0.061 0.000 0.776 98 P CB 0.770 32.447 31.700 -0.038 0.000 0.881 99 L N 2.789 123.975 121.223 -0.061 0.000 2.341 99 L HA 0.410 4.750 4.340 -0.000 0.000 0.267 99 L C 1.231 178.087 176.870 -0.023 0.000 1.009 99 L CA -0.741 54.066 54.840 -0.056 0.000 0.819 99 L CB 1.833 43.848 42.059 -0.073 0.000 1.323 99 L HN 0.243 nan 8.230 nan 0.000 0.425 100 N N 2.166 120.863 118.700 -0.005 0.000 2.230 100 N HA 0.236 4.975 4.740 -0.000 0.000 0.202 100 N C -0.363 175.165 175.510 0.029 0.000 1.119 100 N CA 0.237 53.297 53.050 0.017 0.000 0.851 100 N CB 0.843 39.349 38.487 0.031 0.000 0.990 100 N HN 0.498 nan 8.380 nan 0.000 0.497 101 I N -2.581 117.999 120.570 0.017 0.000 2.785 101 I HA 0.627 4.797 4.170 -0.000 0.000 0.302 101 I C -2.892 173.217 176.117 -0.013 0.000 1.069 101 I CA -2.617 58.692 61.300 0.015 0.000 1.045 101 I CB 2.006 40.022 38.000 0.028 0.000 1.236 101 I HN -0.351 nan 8.210 nan 0.000 0.429 102 P HA 0.252 nan 4.420 nan 0.000 0.268 102 P C -1.069 176.169 177.300 -0.102 0.000 1.205 102 P CA -0.138 62.947 63.100 -0.026 0.000 0.771 102 P CB 0.660 32.365 31.700 0.008 0.000 0.858 103 L N 4.113 125.277 121.223 -0.098 0.000 2.345 103 L HA 0.346 4.686 4.340 -0.000 0.000 0.274 103 L C -1.117 175.693 176.870 -0.101 0.000 0.999 103 L CA -0.510 54.205 54.840 -0.208 0.000 0.849 103 L CB 0.700 42.572 42.059 -0.313 0.000 1.220 103 L HN 0.142 nan 8.230 nan 0.000 0.422 104 L N 3.930 125.073 121.223 -0.134 0.000 2.375 104 L HA 0.716 5.056 4.340 -0.000 0.000 0.271 104 L C 0.400 177.320 176.870 0.083 0.000 1.107 104 L CA 0.072 54.876 54.840 -0.060 0.000 0.806 104 L CB 1.385 43.306 42.059 -0.230 0.000 1.146 104 L HN 0.687 nan 8.230 nan 0.000 0.447 105 A N 1.025 123.845 122.820 0.001 0.000 2.276 105 A HA 0.479 4.799 4.320 -0.000 0.000 0.316 105 A C -0.317 177.197 177.584 -0.115 0.000 1.229 105 A CA -0.317 51.660 52.037 -0.100 0.000 0.851 105 A CB 0.237 19.098 19.000 -0.232 0.000 1.165 105 A HN 0.673 nan 8.150 nan 0.000 0.513 106 D N 2.864 123.194 120.400 -0.116 0.000 3.123 106 D HA 0.270 4.910 4.640 -0.000 0.000 0.305 106 D C 0.944 177.203 176.300 -0.068 0.000 1.373 106 D CA -0.150 53.800 54.000 -0.084 0.000 0.889 106 D CB 0.159 40.921 40.800 -0.063 0.000 1.070 106 D HN 0.113 nan 8.370 nan 0.000 0.494 107 V N 0.314 120.181 119.914 -0.079 0.000 2.490 107 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 107 V C 2.604 178.673 176.094 -0.042 0.000 1.061 107 V CA 2.262 64.522 62.300 -0.066 0.000 1.064 107 V CB -0.961 30.823 31.823 -0.066 0.000 0.670 107 V HN 0.616 nan 8.190 nan 0.000 0.461 108 T N -3.048 111.488 114.554 -0.030 0.000 3.055 108 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 108 T C 1.307 176.000 174.700 -0.012 0.000 1.111 108 T CA 0.655 62.745 62.100 -0.017 0.000 1.118 108 T CB -0.134 68.729 68.868 -0.008 0.000 0.909 108 T HN 0.351 nan 8.240 nan 0.000 0.501 109 R N -0.540 119.953 120.500 -0.012 0.000 3.963 109 R HA -0.148 4.192 4.340 -0.000 0.000 0.394 109 R C 1.335 177.645 176.300 0.017 0.000 1.131 109 R CA 1.047 57.146 56.100 -0.002 0.000 1.059 109 R CB -2.365 27.927 30.300 -0.014 0.000 1.614 109 R HN 0.587 nan 8.270 nan 0.000 0.546 110 R N 0.410 120.925 120.500 0.024 0.000 2.075 110 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 110 R C 1.364 177.715 176.300 0.084 0.000 1.126 110 R CA 1.742 57.867 56.100 0.042 0.000 0.963 110 R CB -0.134 30.194 30.300 0.046 0.000 0.858 110 R HN 0.205 nan 8.270 nan 0.000 0.435 111 L N 0.279 121.568 121.223 0.109 0.000 2.027 111 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 111 L C 2.448 179.471 176.870 0.255 0.000 1.074 111 L CA 1.624 56.588 54.840 0.208 0.000 0.745 111 L CB -0.609 41.493 42.059 0.071 0.000 0.898 111 L HN 0.084 nan 8.230 nan 0.000 0.433 112 S N -0.810 114.992 115.700 0.170 0.000 2.368 112 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 112 S C 1.905 176.448 174.600 -0.096 0.000 1.030 112 S CA 1.290 59.444 58.200 -0.076 0.000 0.999 112 S CB -0.241 62.945 63.200 -0.024 0.000 0.844 112 S HN 0.476 nan 8.310 nan 0.000 0.459 113 E N 0.824 121.012 120.200 -0.019 0.000 2.047 113 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 113 E C 1.629 178.206 176.600 -0.038 0.000 0.987 113 E CA 1.159 57.544 56.400 -0.026 0.000 0.799 113 E CB -0.139 29.554 29.700 -0.011 0.000 0.752 113 E HN 0.332 nan 8.360 nan 0.000 0.449 114 D N -0.181 120.214 120.400 -0.008 0.000 2.182 114 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 114 D C 1.200 177.349 176.300 -0.252 0.000 0.986 114 D CA 1.163 55.115 54.000 -0.080 0.000 0.847 114 D CB -0.079 40.715 40.800 -0.011 0.000 0.942 114 D HN 0.267 nan 8.370 nan 0.000 0.467 115 Y N -0.353 119.795 120.300 -0.253 0.000 2.466 115 Y HA 0.271 4.821 4.550 0.000 0.000 0.272 115 Y C 1.690 177.429 175.900 -0.269 0.000 1.169 115 Y CA 0.239 58.076 58.100 -0.438 0.000 1.285 115 Y CB 0.372 38.347 38.460 -0.808 0.000 1.078 115 Y HN -0.028 nan 8.280 nan 0.000 0.523 116 G N 0.740 109.484 108.800 -0.092 0.000 2.249 116 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 116 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 116 G C 0.668 175.575 174.900 0.013 0.000 1.036 116 G CA 0.736 45.818 45.100 -0.030 0.000 0.824 116 G HN 0.560 nan 8.290 nan 0.000 0.504 117 V N -3.161 116.716 119.914 -0.061 0.000 3.528 117 V HA 0.628 4.748 4.120 -0.000 0.000 0.294 117 V C 1.084 177.199 176.094 0.034 0.000 1.404 117 V CA -0.110 62.195 62.300 0.009 0.000 1.065 117 V CB 0.360 32.103 31.823 -0.133 0.000 0.904 117 V HN 0.378 nan 8.190 nan 0.000 0.435 118 L N 2.366 123.578 121.223 -0.019 0.000 2.455 118 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 118 L C 0.649 177.511 176.870 -0.013 0.000 1.174 118 L CA 0.381 55.199 54.840 -0.037 0.000 0.869 118 L CB 0.626 42.661 42.059 -0.041 0.000 1.130 118 L HN 0.365 nan 8.230 nan 0.000 0.474 119 K N 3.335 123.629 120.400 -0.176 0.000 2.183 119 K HA 0.103 4.423 4.320 -0.000 0.000 0.272 119 K C 0.758 177.298 176.600 -0.100 0.000 1.113 119 K CA -0.002 56.143 56.287 -0.237 0.000 0.949 119 K CB 0.407 32.486 32.500 -0.702 0.000 1.365 119 K HN 0.840 nan 8.250 nan 0.000 0.420 120 T N 2.059 116.602 114.554 -0.019 0.000 2.699 120 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 120 T C 1.157 175.844 174.700 -0.022 0.000 1.036 120 T CA 1.975 64.066 62.100 -0.016 0.000 1.147 120 T CB -0.255 68.616 68.868 0.005 0.000 0.862 120 T HN 0.787 nan 8.240 nan 0.000 0.446 121 D N 1.109 121.500 120.400 -0.015 0.000 2.350 121 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 121 D C 1.516 177.799 176.300 -0.028 0.000 0.968 121 D CA 0.864 54.856 54.000 -0.014 0.000 0.894 121 D CB -0.270 40.531 40.800 0.001 0.000 0.909 121 D HN 0.473 nan 8.370 nan 0.000 0.520 122 E N -1.072 119.096 120.200 -0.052 0.000 2.485 122 E HA 0.249 4.599 4.350 -0.000 0.000 0.213 122 E C 1.064 177.627 176.600 -0.062 0.000 0.923 122 E CA 0.300 56.666 56.400 -0.057 0.000 1.054 122 E CB 0.759 30.413 29.700 -0.076 0.000 1.077 122 E HN 0.327 nan 8.360 nan 0.000 0.509 123 G N 2.689 111.448 108.800 -0.067 0.000 2.143 123 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 123 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 123 G C 0.277 175.132 174.900 -0.074 0.000 0.991 123 G CA 0.803 45.867 45.100 -0.061 0.000 0.689 123 G HN 0.373 nan 8.290 nan 0.000 0.522 124 I N -2.688 117.819 120.570 -0.106 0.000 2.797 124 I HA 0.899 5.069 4.170 -0.000 0.000 0.307 124 I C 0.345 176.376 176.117 -0.144 0.000 1.033 124 I CA -1.163 60.070 61.300 -0.112 0.000 1.071 124 I CB 2.148 40.084 38.000 -0.107 0.000 1.255 124 I HN 0.360 nan 8.210 nan 0.000 0.445 125 A N 3.650 126.418 122.820 -0.087 0.000 2.354 125 A HA 0.478 4.798 4.320 -0.000 0.000 0.269 125 A C -0.711 176.853 177.584 -0.033 0.000 1.109 125 A CA -0.139 51.869 52.037 -0.049 0.000 0.800 125 A CB 0.050 19.095 19.000 0.075 0.000 1.045 125 A HN 0.622 nan 8.150 nan 0.000 0.489 126 Y N 0.550 120.872 120.300 0.037 0.000 2.335 126 Y HA 0.149 4.699 4.550 -0.000 0.000 0.348 126 Y C 1.443 177.415 175.900 0.121 0.000 1.280 126 Y CA 0.457 58.598 58.100 0.069 0.000 1.504 126 Y CB 0.527 39.012 38.460 0.041 0.000 1.366 126 Y HN 0.588 nan 8.280 nan 0.000 0.621 127 R N 1.350 122.063 120.500 0.355 0.000 3.247 127 R HA 0.212 4.552 4.340 -0.000 0.000 0.212 127 R C -0.116 176.309 176.300 0.208 0.000 1.604 127 R CA -0.131 56.142 56.100 0.289 0.000 1.279 127 R CB -0.699 29.750 30.300 0.248 0.000 1.277 127 R HN 0.701 nan 8.270 nan 0.000 0.669 128 G N 1.967 110.902 108.800 0.226 0.000 2.335 128 G HA2 0.449 4.409 3.960 -0.000 0.000 0.316 128 G HA3 0.449 4.409 3.960 -0.000 0.000 0.316 128 G C -0.986 173.932 174.900 0.029 0.000 1.129 128 G CA -0.541 44.584 45.100 0.041 0.000 0.899 128 G HN 0.381 nan 8.290 nan 0.000 0.448 129 L N 1.955 123.000 121.223 -0.297 0.000 2.365 129 L HA 0.852 5.192 4.340 -0.000 0.000 0.273 129 L C -1.546 175.013 176.870 -0.518 0.000 1.000 129 L CA -1.011 53.728 54.840 -0.168 0.000 0.819 129 L CB 1.617 43.679 42.059 0.006 0.000 1.284 129 L HN 0.396 nan 8.230 nan 0.000 0.418 130 F N 5.030 125.058 119.950 0.131 0.000 2.529 130 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 130 F C -0.190 175.659 175.800 0.082 0.000 1.118 130 F CA -0.469 57.610 58.000 0.132 0.000 0.915 130 F CB 1.922 41.047 39.000 0.208 0.000 1.161 130 F HN 0.203 nan 8.300 nan 0.000 0.445 131 I N 5.028 125.713 120.570 0.192 0.000 2.330 131 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 131 I C -0.636 175.497 176.117 0.026 0.000 1.001 131 I CA -0.355 61.021 61.300 0.126 0.000 1.193 131 I CB 1.087 39.169 38.000 0.136 0.000 1.345 131 I HN 0.439 nan 8.210 nan 0.000 0.461 132 I N 5.721 126.284 120.570 -0.012 0.000 2.433 132 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 132 I C -0.259 175.582 176.117 -0.461 0.000 1.001 132 I CA -0.779 60.440 61.300 -0.136 0.000 1.119 132 I CB 1.703 39.697 38.000 -0.010 0.000 1.289 132 I HN 0.558 nan 8.210 nan 0.000 0.438 133 D N 4.122 124.127 120.400 -0.658 0.000 2.478 133 D HA 0.151 4.791 4.640 -0.000 0.000 0.269 133 D C 1.345 177.317 176.300 -0.547 0.000 1.232 133 D CA -0.545 52.711 54.000 -1.241 0.000 1.059 133 D CB 0.528 40.829 40.800 -0.832 0.000 1.104 133 D HN 0.576 nan 8.370 nan 0.000 0.566 134 G N -1.210 107.393 108.800 -0.327 0.000 2.559 134 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 134 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 134 G C 0.993 175.865 174.900 -0.046 0.000 1.126 134 G CA 0.219 45.290 45.100 -0.048 0.000 0.778 134 G HN 0.472 nan 8.290 nan 0.000 0.543 135 K N -0.216 120.138 120.400 -0.077 0.000 2.404 135 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 135 K C 1.497 178.058 176.600 -0.064 0.000 1.023 135 K CA 0.345 56.601 56.287 -0.052 0.000 1.094 135 K CB 0.521 32.998 32.500 -0.039 0.000 0.841 135 K HN 0.252 nan 8.250 nan 0.000 0.523 136 G N 1.227 109.974 108.800 -0.089 0.000 2.157 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 136 G C 0.075 174.929 174.900 -0.076 0.000 0.979 136 G CA -0.158 44.897 45.100 -0.075 0.000 0.650 136 G HN 0.119 nan 8.290 nan 0.000 0.529 137 V N 1.408 121.259 119.914 -0.103 0.000 2.509 137 V HA 0.613 4.733 4.120 -0.000 0.000 0.284 137 V C 0.794 176.824 176.094 -0.107 0.000 1.047 137 V CA -0.740 61.506 62.300 -0.090 0.000 0.952 137 V CB 1.621 33.395 31.823 -0.082 0.000 0.988 137 V HN 0.451 nan 8.190 nan 0.000 0.469 138 L N 6.569 127.757 121.223 -0.059 0.000 2.367 138 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 138 L C 1.069 177.881 176.870 -0.097 0.000 1.129 138 L CA 0.691 55.513 54.840 -0.030 0.000 0.839 138 L CB 0.467 42.549 42.059 0.039 0.000 1.133 138 L HN 0.524 nan 8.230 nan 0.000 0.453 139 R N 2.258 122.640 120.500 -0.196 0.000 2.394 139 R HA 0.333 4.673 4.340 -0.000 0.000 0.220 139 R C -0.276 175.818 176.300 -0.344 0.000 0.887 139 R CA 0.090 55.934 56.100 -0.426 0.000 1.034 139 R CB 0.167 29.869 30.300 -0.996 0.000 1.179 139 R HN 0.644 nan 8.270 nan 0.000 0.561 140 Q N 0.381 120.109 119.800 -0.121 0.000 2.386 140 Q HA 0.439 4.779 4.340 -0.000 0.000 0.274 140 Q C -1.610 174.435 176.000 0.075 0.000 1.011 140 Q CA -0.413 55.404 55.803 0.024 0.000 0.867 140 Q CB 2.468 31.253 28.738 0.079 0.000 1.409 140 Q HN 0.068 nan 8.270 nan 0.000 0.395 141 I N 1.890 122.489 120.570 0.048 0.000 2.466 141 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 141 I C -0.541 175.506 176.117 -0.117 0.000 1.026 141 I CA -0.438 60.817 61.300 -0.075 0.000 1.078 141 I CB 2.430 40.463 38.000 0.055 0.000 1.249 141 I HN 0.381 nan 8.210 nan 0.000 0.429 142 T N 5.618 120.030 114.554 -0.237 0.000 2.890 142 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 142 T C -0.661 173.949 174.700 -0.150 0.000 0.993 142 T CA -0.460 61.570 62.100 -0.117 0.000 0.979 142 T CB 1.651 70.496 68.868 -0.038 0.000 0.967 142 T HN 0.175 nan 8.240 nan 0.000 0.441 143 V N 4.243 124.105 119.914 -0.086 0.000 2.525 143 V HA 0.538 4.658 4.120 -0.000 0.000 0.299 143 V C -0.631 175.444 176.094 -0.032 0.000 1.034 143 V CA -1.078 61.186 62.300 -0.059 0.000 0.863 143 V CB 1.962 33.741 31.823 -0.073 0.000 0.999 143 V HN 0.712 nan 8.190 nan 0.000 0.423 144 N N 2.182 120.897 118.700 0.024 0.000 2.417 144 N HA 0.419 5.158 4.740 -0.000 0.000 0.300 144 N C -0.483 175.060 175.510 0.056 0.000 1.102 144 N CA -0.593 52.478 53.050 0.036 0.000 0.886 144 N CB 1.422 39.957 38.487 0.081 0.000 1.203 144 N HN 0.770 nan 8.380 nan 0.000 0.496 145 D N 0.327 120.742 120.400 0.024 0.000 2.354 145 D HA 0.050 4.690 4.640 -0.000 0.000 0.238 145 D C 1.427 177.857 176.300 0.217 0.000 1.250 145 D CA -0.041 54.022 54.000 0.104 0.000 0.911 145 D CB 0.760 41.594 40.800 0.057 0.000 1.163 145 D HN 0.369 nan 8.370 nan 0.000 0.456 146 L N 1.090 122.485 121.223 0.286 0.000 2.079 146 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 146 L C -0.564 176.411 176.870 0.174 0.000 1.081 146 L CA 0.899 55.874 54.840 0.226 0.000 0.752 146 L CB -1.601 40.571 42.059 0.188 0.000 0.896 146 L HN 0.478 nan 8.230 nan 0.000 0.433 147 P HA 0.038 nan 4.420 nan 0.000 0.245 147 P C -0.009 177.353 177.300 0.104 0.000 1.212 147 P CA 0.738 63.909 63.100 0.118 0.000 0.774 147 P CB 0.291 32.045 31.700 0.091 0.000 0.999 148 V N 0.121 120.097 119.914 0.103 0.000 2.483 148 V HA 0.578 4.698 4.120 -0.000 0.000 0.297 148 V C 0.808 176.957 176.094 0.092 0.000 1.027 148 V CA -0.865 61.485 62.300 0.083 0.000 0.855 148 V CB 1.571 33.432 31.823 0.063 0.000 0.995 148 V HN 0.033 nan 8.190 nan 0.000 0.424 149 G N 3.957 112.805 108.800 0.080 0.000 2.572 149 G HA2 0.460 4.420 3.960 -0.000 0.000 0.261 149 G HA3 0.460 4.420 3.960 -0.000 0.000 0.261 149 G C -0.021 174.914 174.900 0.058 0.000 1.197 149 G CA -0.414 44.732 45.100 0.078 0.000 0.870 149 G HN 0.663 nan 8.290 nan 0.000 0.548 150 R N -0.814 119.725 120.500 0.065 0.000 2.584 150 R HA 0.519 4.859 4.340 -0.000 0.000 0.253 150 R C 0.111 176.408 176.300 -0.005 0.000 1.251 150 R CA -0.327 55.806 56.100 0.056 0.000 1.129 150 R CB 0.696 31.065 30.300 0.115 0.000 1.239 150 R HN 0.479 nan 8.270 nan 0.000 0.595 151 S N -0.510 115.186 115.700 -0.007 0.000 2.596 151 S HA 0.181 4.651 4.470 -0.000 0.000 0.318 151 S C 0.787 175.323 174.600 -0.107 0.000 1.097 151 S CA -0.829 57.334 58.200 -0.062 0.000 1.080 151 S CB 1.524 64.715 63.200 -0.014 0.000 0.991 151 S HN 0.363 nan 8.310 nan 0.000 0.471 152 V N 4.389 124.129 119.914 -0.289 0.000 2.427 152 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 152 V C 2.020 178.087 176.094 -0.045 0.000 1.051 152 V CA 1.839 63.926 62.300 -0.355 0.000 1.048 152 V CB -0.571 30.906 31.823 -0.576 0.000 0.666 152 V HN 0.774 nan 8.190 nan 0.000 0.456 153 D N -0.001 120.359 120.400 -0.066 0.000 2.104 153 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 153 D C 2.205 178.520 176.300 0.025 0.000 0.994 153 D CA 1.684 55.664 54.000 -0.034 0.000 0.830 153 D CB -0.130 40.643 40.800 -0.046 0.000 0.959 153 D HN 0.499 nan 8.370 nan 0.000 0.452 154 E N 0.818 121.045 120.200 0.045 0.000 2.106 154 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 154 E C 1.858 178.555 176.600 0.162 0.000 0.984 154 E CA 1.372 57.825 56.400 0.089 0.000 0.806 154 E CB -0.318 29.427 29.700 0.075 0.000 0.750 154 E HN 0.162 nan 8.360 nan 0.000 0.458 155 A N 0.410 123.365 122.820 0.225 0.000 1.902 155 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 155 A C 2.200 180.034 177.584 0.416 0.000 1.181 155 A CA 1.523 53.776 52.037 0.361 0.000 0.623 155 A CB -0.830 18.477 19.000 0.511 0.000 0.818 155 A HN 0.381 nan 8.150 nan 0.000 0.443 156 L N -0.193 121.216 121.223 0.310 0.000 2.046 156 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 156 L C 2.499 179.416 176.870 0.079 0.000 1.077 156 L CA 2.291 57.141 54.840 0.017 0.000 0.747 156 L CB -0.594 41.286 42.059 -0.298 0.000 0.896 156 L HN 0.477 nan 8.230 nan 0.000 0.432 157 R N -0.758 119.802 120.500 0.101 0.000 2.091 157 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 157 R C 2.276 178.716 176.300 0.232 0.000 1.136 157 R CA 1.946 58.133 56.100 0.145 0.000 0.959 157 R CB -0.362 30.003 30.300 0.109 0.000 0.856 157 R HN 0.424 nan 8.270 nan 0.000 0.437 158 L N -0.026 121.340 121.223 0.238 0.000 2.093 158 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 158 L C 2.437 179.542 176.870 0.391 0.000 1.085 158 L CA 0.748 55.768 54.840 0.300 0.000 0.755 158 L CB -0.277 41.994 42.059 0.354 0.000 0.904 158 L HN 0.067 nan 8.230 nan 0.000 0.435 159 V N -0.397 119.721 119.914 0.339 0.000 2.343 159 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 159 V C 2.445 178.599 176.094 0.099 0.000 1.051 159 V CA 1.728 64.180 62.300 0.253 0.000 1.036 159 V CB -0.559 31.416 31.823 0.254 0.000 0.654 159 V HN 0.488 nan 8.190 nan 0.000 0.451 160 Q N -0.239 119.651 119.800 0.150 0.000 2.084 160 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 160 Q C 2.440 178.548 176.000 0.180 0.000 0.978 160 Q CA 1.846 57.771 55.803 0.204 0.000 0.844 160 Q CB -0.449 28.479 28.738 0.316 0.000 0.898 160 Q HN 0.680 nan 8.270 nan 0.000 0.426 161 A N 0.442 123.319 122.820 0.096 0.000 1.858 161 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 161 A C 1.805 179.176 177.584 -0.355 0.000 1.190 161 A CA 1.360 53.111 52.037 -0.476 0.000 0.617 161 A CB -0.886 17.850 19.000 -0.440 0.000 0.827 161 A HN 0.323 nan 8.150 nan 0.000 0.443 162 F N 0.203 120.132 119.950 -0.036 0.000 2.171 162 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 162 F C 2.767 178.582 175.800 0.026 0.000 1.090 162 F CA 1.871 59.903 58.000 0.052 0.000 1.293 162 F CB -0.520 38.629 39.000 0.248 0.000 1.013 162 F HN 0.309 nan 8.300 nan 0.000 0.486 163 Q N -1.389 118.433 119.800 0.037 0.000 2.084 163 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 163 Q C 2.092 178.103 176.000 0.019 0.000 0.978 163 Q CA 1.867 57.642 55.803 -0.047 0.000 0.844 163 Q CB -0.538 28.102 28.738 -0.163 0.000 0.898 163 Q HN 0.497 nan 8.270 nan 0.000 0.426 164 Y N 1.374 121.628 120.300 -0.077 0.000 2.145 164 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 164 Y C 2.725 178.605 175.900 -0.034 0.000 1.145 164 Y CA 2.035 60.132 58.100 -0.005 0.000 1.148 164 Y CB -0.423 37.957 38.460 -0.134 0.000 0.981 164 Y HN 0.238 nan 8.280 nan 0.000 0.507 165 T N -2.768 111.825 114.554 0.065 0.000 2.833 165 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 165 T C 1.521 176.228 174.700 0.012 0.000 1.054 165 T CA 1.535 63.646 62.100 0.018 0.000 1.135 165 T CB -0.418 68.409 68.868 -0.068 0.000 0.869 165 T HN 0.269 nan 8.240 nan 0.000 0.466 166 D N 1.401 121.822 120.400 0.035 0.000 2.144 166 D HA -0.009 4.630 4.640 -0.000 0.000 0.200 166 D C 2.233 178.486 176.300 -0.078 0.000 0.978 166 D CA 1.113 55.133 54.000 0.035 0.000 0.833 166 D CB -0.142 40.722 40.800 0.107 0.000 0.961 166 D HN 0.629 nan 8.370 nan 0.000 0.470 167 E N -0.537 119.534 120.200 -0.214 0.000 2.033 167 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 167 E C 1.651 177.934 176.600 -0.528 0.000 0.979 167 E CA 0.676 56.818 56.400 -0.431 0.000 0.802 167 E CB -0.002 29.296 29.700 -0.669 0.000 0.763 167 E HN 0.449 nan 8.360 nan 0.000 0.449 168 H N -1.181 117.740 119.070 -0.250 0.000 2.563 168 H HA 0.225 4.781 4.556 -0.000 0.000 0.264 168 H C 0.984 176.258 175.328 -0.090 0.000 0.957 168 H CA 0.337 56.259 56.048 -0.210 0.000 1.173 168 H CB 0.784 30.318 29.762 -0.380 0.000 1.420 168 H HN 0.285 nan 8.280 nan 0.000 0.551 169 G N 0.990 109.797 108.800 0.012 0.000 2.249 169 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 169 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 169 G C -0.140 174.779 174.900 0.032 0.000 1.036 169 G CA 0.466 45.576 45.100 0.018 0.000 0.824 169 G HN 0.495 nan 8.290 nan 0.000 0.504 170 E N -1.459 118.775 120.200 0.057 0.000 2.299 170 E HA 0.696 5.046 4.350 -0.000 0.000 0.260 170 E C 0.232 176.816 176.600 -0.028 0.000 0.944 170 E CA -0.590 55.831 56.400 0.035 0.000 0.815 170 E CB 2.427 32.182 29.700 0.092 0.000 1.252 170 E HN 0.635 nan 8.360 nan 0.000 0.418 171 V N -2.269 117.582 119.914 -0.105 0.000 2.864 171 V HA 0.531 4.651 4.120 -0.000 0.000 0.314 171 V C -0.521 175.399 176.094 -0.290 0.000 1.073 171 V CA -0.953 61.239 62.300 -0.180 0.000 0.956 171 V CB 1.458 33.191 31.823 -0.151 0.000 1.023 171 V HN 0.737 nan 8.190 nan 0.000 0.435 172 C N 4.375 123.441 119.300 -0.390 0.000 2.285 172 C HA 0.665 5.125 4.460 -0.000 0.000 0.335 172 C C -1.639 173.194 174.990 -0.261 0.000 1.267 172 C CA -0.488 58.243 59.018 -0.479 0.000 1.762 172 C CB 0.144 27.401 27.740 -0.805 0.000 2.365 172 C HN 0.871 nan 8.230 nan 0.000 0.527 173 P HA 0.253 nan 4.420 nan 0.000 0.271 173 P C -0.315 176.980 177.300 -0.008 0.000 1.244 173 P CA -0.126 62.900 63.100 -0.123 0.000 0.793 173 P CB 0.415 32.038 31.700 -0.129 0.000 0.984 174 A N 0.843 123.665 122.820 0.003 0.000 2.565 174 A HA 0.384 4.704 4.320 -0.000 0.000 0.237 174 A C 1.481 179.105 177.584 0.066 0.000 1.053 174 A CA 0.716 52.774 52.037 0.035 0.000 0.755 174 A CB -1.518 17.505 19.000 0.038 0.000 0.980 174 A HN 0.919 nan 8.150 nan 0.000 0.506 175 G N 0.818 109.662 108.800 0.073 0.000 2.162 175 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 175 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 175 G C 0.257 175.210 174.900 0.089 0.000 0.976 175 G CA 0.488 45.627 45.100 0.066 0.000 0.655 175 G HN 1.672 nan 8.290 nan 0.000 0.533 176 W N 1.602 122.855 121.300 -0.078 0.000 2.293 176 W HA 0.496 5.156 4.660 0.000 0.000 0.342 176 W C 0.494 176.951 176.519 -0.102 0.000 1.274 176 W CA 0.741 58.021 57.345 -0.107 0.000 1.290 176 W CB 0.413 29.777 29.460 -0.161 0.000 1.176 176 W HN 0.177 nan 8.180 nan 0.000 0.570 177 K N 5.888 125.693 120.400 -0.993 0.000 2.508 177 K HA 0.342 4.662 4.320 -0.000 0.000 0.260 177 K C -2.506 173.019 176.600 -1.793 0.000 0.949 177 K CA -2.112 53.527 56.287 -1.080 0.000 0.834 177 K CB 1.928 34.127 32.500 -0.501 0.000 1.365 177 K HN 0.085 nan 8.250 nan 0.000 0.437 178 P HA -0.096 nan 4.420 nan 0.000 0.261 178 P C 0.458 177.412 177.300 -0.576 0.000 1.173 178 P CA 1.367 63.978 63.100 -0.815 0.000 0.760 178 P CB 0.341 31.849 31.700 -0.320 0.000 0.783 179 G N 1.520 110.075 108.800 -0.409 0.000 2.213 179 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 179 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 179 G C 0.459 175.205 174.900 -0.257 0.000 0.991 179 G CA -0.064 44.886 45.100 -0.250 0.000 0.629 179 G HN 0.579 nan 8.290 nan 0.000 0.517 180 S N 1.133 116.552 115.700 -0.468 0.000 2.617 180 S HA 0.510 4.980 4.470 -0.000 0.000 0.269 180 S C 0.041 174.643 174.600 0.004 0.000 1.292 180 S CA -0.553 57.484 58.200 -0.271 0.000 1.010 180 S CB 1.002 63.918 63.200 -0.473 0.000 0.944 180 S HN 0.333 nan 8.310 nan 0.000 0.536 181 D N 2.099 122.579 120.400 0.133 0.000 2.399 181 D HA 0.293 4.933 4.640 -0.000 0.000 0.241 181 D C 0.572 177.002 176.300 0.216 0.000 1.133 181 D CA 0.354 54.483 54.000 0.214 0.000 0.890 181 D CB 0.743 41.770 40.800 0.378 0.000 1.201 181 D HN 0.596 nan 8.370 nan 0.000 0.432 182 T N -1.774 112.858 114.554 0.130 0.000 2.927 182 T HA 0.767 5.117 4.350 -0.000 0.000 0.286 182 T C 0.221 174.875 174.700 -0.077 0.000 1.040 182 T CA -0.889 61.200 62.100 -0.017 0.000 1.010 182 T CB 0.990 69.835 68.868 -0.039 0.000 1.177 182 T HN 0.235 nan 8.240 nan 0.000 0.546 183 I N 0.648 121.091 120.570 -0.212 0.000 2.509 183 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 183 I C -0.254 175.779 176.117 -0.140 0.000 1.020 183 I CA -1.167 59.972 61.300 -0.267 0.000 1.088 183 I CB 2.225 39.913 38.000 -0.519 0.000 1.267 183 I HN 0.527 nan 8.210 nan 0.000 0.430 184 K N 6.786 127.135 120.400 -0.085 0.000 2.276 184 K HA 0.265 4.585 4.320 -0.000 0.000 0.285 184 K C -2.164 174.411 176.600 -0.041 0.000 1.062 184 K CA -1.344 54.921 56.287 -0.036 0.000 0.918 184 K CB 0.683 33.180 32.500 -0.005 0.000 1.055 184 K HN 0.312 nan 8.250 nan 0.000 0.477 185 P HA -0.004 nan 4.420 nan 0.000 0.226 185 P C -1.599 175.706 177.300 0.008 0.000 1.783 185 P CA -0.199 62.890 63.100 -0.018 0.000 0.980 185 P CB -0.398 31.290 31.700 -0.020 0.000 1.967 186 N N -1.740 116.972 118.700 0.020 0.000 2.396 186 N HA 0.131 4.871 4.740 -0.000 0.000 0.275 186 N C 0.475 176.018 175.510 0.055 0.000 1.218 186 N CA -0.992 52.078 53.050 0.033 0.000 0.812 186 N CB 0.692 39.194 38.487 0.026 0.000 1.592 186 N HN -0.329 nan 8.380 nan 0.000 0.480 187 V N 0.372 120.322 119.914 0.061 0.000 2.287 187 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 187 V C 1.201 177.351 176.094 0.094 0.000 1.053 187 V CA 2.148 64.498 62.300 0.084 0.000 1.027 187 V CB -0.626 31.234 31.823 0.062 0.000 0.646 187 V HN 0.740 nan 8.190 nan 0.000 0.447 188 D N -0.146 120.295 120.400 0.067 0.000 2.103 188 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 188 D C 1.905 178.245 176.300 0.067 0.000 0.978 188 D CA 1.299 55.338 54.000 0.065 0.000 0.829 188 D CB -0.402 40.426 40.800 0.047 0.000 0.981 188 D HN 0.398 nan 8.370 nan 0.000 0.464 189 D N 0.134 120.565 120.400 0.052 0.000 2.264 189 D HA -0.082 4.557 4.640 -0.000 0.000 0.208 189 D C 2.036 178.355 176.300 0.032 0.000 0.966 189 D CA 0.620 54.643 54.000 0.039 0.000 0.864 189 D CB -0.168 40.647 40.800 0.026 0.000 0.933 189 D HN 0.181 nan 8.370 nan 0.000 0.499 190 S N 0.299 116.025 115.700 0.044 0.000 2.481 190 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 190 S C 1.697 176.310 174.600 0.021 0.000 0.996 190 S CA 0.364 58.551 58.200 -0.022 0.000 0.942 190 S CB 0.024 63.268 63.200 0.073 0.000 0.768 190 S HN 0.015 nan 8.310 nan 0.000 0.520 191 K N 1.915 122.416 120.400 0.169 0.000 2.152 191 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 191 K C 2.163 178.849 176.600 0.143 0.000 1.048 191 K CA 1.555 57.981 56.287 0.231 0.000 0.933 191 K CB -0.543 32.056 32.500 0.164 0.000 0.721 191 K HN 0.851 nan 8.250 nan 0.000 0.447 192 E N 0.303 120.550 120.200 0.079 0.000 2.058 192 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 192 E C 2.063 178.698 176.600 0.058 0.000 0.997 192 E CA 1.176 57.611 56.400 0.058 0.000 0.801 192 E CB -0.377 29.351 29.700 0.047 0.000 0.746 192 E HN 0.361 nan 8.360 nan 0.000 0.450 193 Y N 0.340 120.566 120.300 -0.123 0.000 2.133 193 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 193 Y C 1.917 177.783 175.900 -0.057 0.000 1.134 193 Y CA 2.111 60.122 58.100 -0.149 0.000 1.133 193 Y CB -0.542 37.647 38.460 -0.452 0.000 0.987 193 Y HN 0.030 nan 8.280 nan 0.000 0.502 194 F N 0.521 120.615 119.950 0.241 0.000 2.171 194 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 194 F C 2.853 178.670 175.800 0.028 0.000 1.090 194 F CA 1.484 59.564 58.000 0.134 0.000 1.293 194 F CB -1.341 37.758 39.000 0.165 0.000 1.013 194 F HN 0.210 nan 8.300 nan 0.000 0.486 195 S N -0.262 115.547 115.700 0.181 0.000 2.395 195 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 195 S C 2.010 176.616 174.600 0.010 0.000 1.027 195 S CA 0.922 59.175 58.200 0.089 0.000 0.965 195 S CB -0.539 62.705 63.200 0.074 0.000 0.812 195 S HN 0.428 nan 8.310 nan 0.000 0.482 196 K N 0.915 121.295 120.400 -0.033 0.000 2.057 196 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 196 K C 1.844 178.286 176.600 -0.264 0.000 1.050 196 K CA 1.450 57.653 56.287 -0.140 0.000 0.935 196 K CB -0.265 32.144 32.500 -0.151 0.000 0.715 196 K HN 0.535 nan 8.250 nan 0.000 0.439 197 H N -0.276 118.617 119.070 -0.295 0.000 2.539 197 H HA 0.165 4.721 4.556 -0.000 0.000 0.267 197 H C 0.074 175.334 175.328 -0.114 0.000 0.982 197 H CA 0.118 56.001 56.048 -0.275 0.000 1.146 197 H CB 0.411 29.835 29.762 -0.563 0.000 1.382 197 H HN 0.212 nan 8.280 nan 0.000 0.577 198 N N 0.000 118.717 118.700 0.028 0.000 1.763 198 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 198 N CA 0.000 53.077 53.050 0.044 0.000 0.885 198 N CB 0.000 38.540 38.487 0.088 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667