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 3lab_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQLDTWLANT KPLIPVIVID DLVHAIPXAK ALVAGGVHLL EVTLRTEAGL DATA SEQUENCE AAISAIKKAV PEAIVGAGTV CTADDFQKAI DAGAQFIVSP GLTPELIEKA DATA SEQUENCE KQVKLDGQWQ GVFLPGVATA SEVXIAAQAG ITQLKCFPAS AIGGAKLLKA DATA SEQUENCE WSGPFPDIQF CPTGGISKDN YKEYLGLPNV ICAGGSWLTE SKLLIEGDWN DATA SEQUENCE EVTRRASEIV KLSDI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.543 174.700 -0.262 0.000 1.109 2 T CA 0.000 61.999 62.100 -0.169 0.000 1.349 2 T CB 0.000 68.775 68.868 -0.155 0.000 0.612 3 Q N 0.076 119.655 119.800 -0.369 0.000 2.133 3 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 3 Q C 1.920 177.400 176.000 -0.867 0.000 0.991 3 Q CA 2.562 57.963 55.803 -0.669 0.000 0.867 3 Q CB -0.729 27.553 28.738 -0.761 0.000 0.911 3 Q HN 0.647 nan 8.270 nan 0.000 0.417 4 L N 0.480 121.366 121.223 -0.561 0.000 2.046 4 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 4 L C 1.493 178.291 176.870 -0.121 0.000 1.077 4 L CA 2.193 56.872 54.840 -0.269 0.000 0.747 4 L CB -0.874 41.120 42.059 -0.109 0.000 0.896 4 L HN 0.239 nan 8.230 nan 0.000 0.432 5 D N -0.974 119.344 120.400 -0.136 0.000 2.133 5 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 5 D C 1.997 178.264 176.300 -0.056 0.000 0.997 5 D CA 1.972 55.930 54.000 -0.070 0.000 0.840 5 D CB -0.242 40.514 40.800 -0.073 0.000 0.947 5 D HN 0.396 nan 8.370 nan 0.000 0.452 6 T N 0.302 114.776 114.554 -0.134 0.000 2.821 6 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 6 T C 1.678 176.400 174.700 0.038 0.000 1.046 6 T CA 0.611 62.656 62.100 -0.092 0.000 1.139 6 T CB -0.125 68.636 68.868 -0.178 0.000 0.871 6 T HN 0.234 nan 8.240 nan 0.000 0.454 7 W N 1.371 122.638 121.300 -0.056 0.000 2.358 7 W HA 0.125 4.785 4.660 -0.000 0.000 0.303 7 W C 2.004 178.491 176.519 -0.055 0.000 1.208 7 W CA 0.190 57.498 57.345 -0.062 0.000 1.274 7 W CB -1.350 28.064 29.460 -0.077 0.000 1.138 7 W HN 0.274 nan 8.180 nan 0.000 0.515 8 L N 0.179 121.523 121.223 0.202 0.000 2.291 8 L HA -0.067 4.272 4.340 -0.000 0.000 0.214 8 L C 2.425 179.343 176.870 0.079 0.000 1.120 8 L CA 0.945 55.853 54.840 0.112 0.000 0.799 8 L CB -0.919 41.187 42.059 0.078 0.000 0.925 8 L HN -0.144 nan 8.230 nan 0.000 0.446 9 A N -0.306 122.553 122.820 0.064 0.000 2.209 9 A HA -0.108 4.212 4.320 -0.000 0.000 0.212 9 A C 1.346 178.954 177.584 0.039 0.000 1.158 9 A CA 1.227 53.289 52.037 0.042 0.000 0.742 9 A CB -0.488 18.527 19.000 0.024 0.000 0.790 9 A HN 0.531 nan 8.150 nan 0.000 0.472 10 N N -2.065 116.662 118.700 0.045 0.000 2.194 10 N HA 0.159 4.899 4.740 -0.000 0.000 0.231 10 N C -0.122 175.375 175.510 -0.022 0.000 1.247 10 N CA 0.433 53.486 53.050 0.006 0.000 0.884 10 N CB 1.169 39.652 38.487 -0.007 0.000 1.146 10 N HN 0.252 nan 8.380 nan 0.000 0.516 11 T N -0.908 113.673 114.554 0.046 0.000 2.671 11 T HA 0.327 4.677 4.350 -0.000 0.000 0.300 11 T C -1.524 173.243 174.700 0.112 0.000 1.238 11 T CA -0.639 61.532 62.100 0.119 0.000 1.020 11 T CB 0.985 69.965 68.868 0.186 0.000 1.503 11 T HN -0.199 nan 8.240 nan 0.000 0.497 12 K N 2.250 122.723 120.400 0.121 0.000 2.270 12 K HA 0.346 4.666 4.320 -0.000 0.000 0.276 12 K C -2.027 174.617 176.600 0.072 0.000 1.023 12 K CA -1.817 54.523 56.287 0.088 0.000 0.955 12 K CB 0.726 33.264 32.500 0.064 0.000 0.975 12 K HN 0.317 nan 8.250 nan 0.000 0.471 13 P HA 0.028 nan 4.420 nan 0.000 0.220 13 P C -1.085 176.266 177.300 0.085 0.000 1.778 13 P CA 0.201 63.358 63.100 0.094 0.000 0.912 13 P CB 0.045 31.822 31.700 0.129 0.000 1.861 14 L N 1.802 123.031 121.223 0.009 0.000 2.491 14 L HA 0.451 4.791 4.340 -0.000 0.000 0.267 14 L C -0.904 175.891 176.870 -0.124 0.000 0.971 14 L CA -0.831 53.962 54.840 -0.079 0.000 0.857 14 L CB 1.846 43.788 42.059 -0.195 0.000 1.226 14 L HN -0.049 nan 8.230 nan 0.000 0.408 15 I N 6.986 127.493 120.570 -0.105 0.000 2.291 15 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 15 I C -2.012 174.037 176.117 -0.114 0.000 1.050 15 I CA -1.769 59.479 61.300 -0.087 0.000 1.245 15 I CB 1.550 39.518 38.000 -0.054 0.000 1.405 15 I HN 0.356 nan 8.210 nan 0.000 0.478 16 P HA 0.031 nan 4.420 nan 0.000 0.267 16 P C -0.422 176.840 177.300 -0.064 0.000 1.209 16 P CA -0.053 62.953 63.100 -0.158 0.000 0.763 16 P CB 0.585 32.193 31.700 -0.153 0.000 0.816 17 V N 6.298 126.176 119.914 -0.060 0.000 2.339 17 V HA 0.226 4.345 4.120 -0.000 0.000 0.261 17 V C 0.615 176.697 176.094 -0.020 0.000 1.058 17 V CA -0.156 62.134 62.300 -0.018 0.000 0.897 17 V CB -0.105 31.719 31.823 0.001 0.000 1.052 17 V HN 0.414 nan 8.190 nan 0.000 0.480 18 I N 5.269 125.829 120.570 -0.017 0.000 2.321 18 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 18 I C -0.352 175.762 176.117 -0.004 0.000 0.998 18 I CA -0.487 60.806 61.300 -0.012 0.000 1.227 18 I CB 1.802 39.793 38.000 -0.015 0.000 1.368 18 I HN 0.267 nan 8.210 nan 0.000 0.466 19 V N 8.112 128.032 119.914 0.011 0.000 2.326 19 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 19 V C -0.158 175.956 176.094 0.034 0.000 1.015 19 V CA -0.468 61.842 62.300 0.016 0.000 0.823 19 V CB 1.610 33.446 31.823 0.021 0.000 1.009 19 V HN 0.539 nan 8.190 nan 0.000 0.436 20 I N 3.457 124.047 120.570 0.034 0.000 2.382 20 I HA 0.413 4.583 4.170 -0.000 0.000 0.285 20 I C 0.654 176.804 176.117 0.055 0.000 1.007 20 I CA -0.311 61.027 61.300 0.063 0.000 1.142 20 I CB 1.618 39.656 38.000 0.062 0.000 1.289 20 I HN 0.525 nan 8.210 nan 0.000 0.453 21 D N 4.970 125.417 120.400 0.079 0.000 2.162 21 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 21 D C -0.330 175.988 176.300 0.029 0.000 0.967 21 D CA 1.237 55.269 54.000 0.052 0.000 0.840 21 D CB 0.307 41.142 40.800 0.059 0.000 0.972 21 D HN 0.535 nan 8.370 nan 0.000 0.482 22 D N 0.860 121.283 120.400 0.039 0.000 2.344 22 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 22 D C 1.340 177.577 176.300 -0.106 0.000 1.064 22 D CA -0.563 53.385 54.000 -0.087 0.000 0.829 22 D CB 2.736 43.377 40.800 -0.265 0.000 1.129 22 D HN -0.171 nan 8.370 nan 0.000 0.506 23 L N 3.485 124.655 121.223 -0.087 0.000 2.051 23 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 23 L C 1.954 178.766 176.870 -0.098 0.000 1.076 23 L CA 1.820 56.615 54.840 -0.075 0.000 0.758 23 L CB -0.483 41.537 42.059 -0.065 0.000 0.890 23 L HN 0.399 nan 8.230 nan 0.000 0.433 24 V N -0.626 119.193 119.914 -0.158 0.000 2.594 24 V HA -0.325 3.795 4.120 -0.000 0.000 0.253 24 V C 2.224 178.267 176.094 -0.085 0.000 1.069 24 V CA 2.182 64.399 62.300 -0.138 0.000 1.082 24 V CB -0.739 30.987 31.823 -0.161 0.000 0.680 24 V HN 0.775 nan 8.190 nan 0.000 0.469 25 H N -0.521 118.577 119.070 0.047 0.000 2.546 25 H HA 0.137 4.693 4.556 -0.000 0.000 0.277 25 H C 2.222 177.486 175.328 -0.107 0.000 1.004 25 H CA 0.645 56.739 56.048 0.077 0.000 1.231 25 H CB -0.025 29.910 29.762 0.288 0.000 1.382 25 H HN 0.566 nan 8.280 nan 0.000 0.580 26 A N 1.252 124.067 122.820 -0.008 0.000 1.865 26 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 26 A C 2.266 179.751 177.584 -0.166 0.000 1.191 26 A CA 1.415 53.409 52.037 -0.072 0.000 0.623 26 A CB -0.617 18.347 19.000 -0.060 0.000 0.826 26 A HN 0.313 nan 8.150 nan 0.000 0.444 27 I N 0.477 120.938 120.570 -0.181 0.000 2.163 27 I HA -0.083 4.087 4.170 -0.000 0.000 0.240 27 I C -1.197 174.707 176.117 -0.354 0.000 1.081 27 I CA 0.427 61.601 61.300 -0.210 0.000 1.353 27 I CB -1.159 36.743 38.000 -0.164 0.000 1.054 27 I HN 0.267 nan 8.210 nan 0.000 0.407 31 K N 0.764 121.045 120.400 -0.198 0.000 2.097 31 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 31 K C 2.199 178.728 176.600 -0.119 0.000 1.050 31 K CA 1.148 57.342 56.287 -0.154 0.000 0.938 31 K CB -0.155 32.239 32.500 -0.176 0.000 0.718 31 K HN 0.489 nan 8.250 nan 0.000 0.442 32 A N 1.505 124.253 122.820 -0.119 0.000 1.902 32 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 32 A C 2.118 179.681 177.584 -0.035 0.000 1.181 32 A CA 1.253 53.287 52.037 -0.006 0.000 0.623 32 A CB -0.589 18.496 19.000 0.142 0.000 0.818 32 A HN 0.134 nan 8.150 nan 0.000 0.443 33 L N -0.079 121.099 121.223 -0.075 0.000 2.005 33 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 33 L C 2.736 179.482 176.870 -0.207 0.000 1.072 33 L CA 1.548 56.315 54.840 -0.122 0.000 0.744 33 L CB -0.786 41.198 42.059 -0.124 0.000 0.895 33 L HN 0.440 nan 8.230 nan 0.000 0.433 34 V N -2.044 117.721 119.914 -0.249 0.000 2.407 34 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 34 V C 2.567 178.524 176.094 -0.229 0.000 1.055 34 V CA 1.604 63.669 62.300 -0.392 0.000 1.049 34 V CB -1.222 30.443 31.823 -0.264 0.000 0.662 34 V HN 0.321 nan 8.190 nan 0.000 0.455 35 A N 1.175 123.925 122.820 -0.117 0.000 1.978 35 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 35 A C 2.214 179.770 177.584 -0.048 0.000 1.170 35 A CA 1.815 53.819 52.037 -0.054 0.000 0.636 35 A CB -1.327 17.658 19.000 -0.026 0.000 0.810 35 A HN 0.886 nan 8.150 nan 0.000 0.448 36 G N -2.053 106.704 108.800 -0.071 0.000 3.181 36 G HA2 0.391 4.351 3.960 -0.000 0.000 0.219 36 G HA3 0.391 4.351 3.960 -0.000 0.000 0.219 36 G C 1.037 175.895 174.900 -0.069 0.000 1.182 36 G CA 0.444 45.514 45.100 -0.051 0.000 0.791 36 G HN 1.614 nan 8.290 nan 0.000 0.537 37 G N -1.227 107.497 108.800 -0.127 0.000 2.137 37 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.237 37 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.237 37 G C -0.069 174.738 174.900 -0.155 0.000 1.002 37 G CA 0.121 45.172 45.100 -0.082 0.000 0.702 37 G HN 0.791 nan 8.290 nan 0.000 0.515 38 V N 0.324 120.025 119.914 -0.355 0.000 2.349 38 V HA 0.554 4.674 4.120 -0.000 0.000 0.284 38 V C 0.612 176.487 176.094 -0.365 0.000 1.014 38 V CA -0.460 61.699 62.300 -0.234 0.000 0.826 38 V CB 1.316 33.032 31.823 -0.178 0.000 1.009 38 V HN 0.438 nan 8.190 nan 0.000 0.431 39 H N 3.252 122.279 119.070 -0.071 0.000 2.874 39 H HA 0.408 4.964 4.556 -0.000 0.000 0.264 39 H C 0.196 175.455 175.328 -0.116 0.000 1.007 39 H CA -0.063 55.930 56.048 -0.091 0.000 1.207 39 H CB 0.541 30.245 29.762 -0.097 0.000 1.487 39 H HN 0.400 nan 8.280 nan 0.000 0.505 40 L N 2.640 123.855 121.223 -0.014 0.000 2.270 40 L HA 0.277 4.617 4.340 -0.000 0.000 0.286 40 L C -0.882 176.019 176.870 0.050 0.000 1.059 40 L CA -0.229 54.581 54.840 -0.049 0.000 0.839 40 L CB 0.622 42.569 42.059 -0.186 0.000 1.221 40 L HN 0.118 nan 8.230 nan 0.000 0.431 41 L N 3.619 124.926 121.223 0.140 0.000 2.301 41 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 41 L C 0.259 177.220 176.870 0.153 0.000 1.022 41 L CA -0.362 54.534 54.840 0.094 0.000 0.854 41 L CB 1.191 43.247 42.059 -0.005 0.000 1.226 41 L HN 0.537 nan 8.230 nan 0.000 0.429 42 E N 3.496 123.823 120.200 0.212 0.000 2.070 42 E HA 0.215 4.565 4.350 -0.000 0.000 0.282 42 E C -0.952 175.632 176.600 -0.027 0.000 1.104 42 E CA -0.503 55.959 56.400 0.103 0.000 0.876 42 E CB 1.136 30.983 29.700 0.245 0.000 1.055 42 E HN 0.379 nan 8.360 nan 0.000 0.401 43 V N 5.572 125.420 119.914 -0.110 0.000 2.368 43 V HA 0.071 4.191 4.120 -0.000 0.000 0.266 43 V C 0.782 176.819 176.094 -0.096 0.000 1.045 43 V CA -0.476 61.771 62.300 -0.089 0.000 0.899 43 V CB 0.731 32.494 31.823 -0.100 0.000 1.006 43 V HN 0.764 nan 8.190 nan 0.000 0.470 44 T N 3.366 117.882 114.554 -0.063 0.000 2.898 44 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 44 T C 0.606 175.268 174.700 -0.064 0.000 1.049 44 T CA -0.501 61.560 62.100 -0.065 0.000 1.095 44 T CB 0.685 69.526 68.868 -0.046 0.000 0.976 44 T HN 0.404 nan 8.240 nan 0.000 0.539 45 L N 1.648 122.829 121.223 -0.069 0.000 2.672 45 L HA 0.221 4.561 4.340 -0.000 0.000 0.236 45 L C 2.504 179.349 176.870 -0.041 0.000 1.186 45 L CA -0.165 54.639 54.840 -0.061 0.000 0.977 45 L CB -0.528 41.488 42.059 -0.072 0.000 1.203 45 L HN 0.732 nan 8.230 nan 0.000 0.448 46 R N 0.093 120.573 120.500 -0.032 0.000 2.092 46 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 46 R C 1.121 177.414 176.300 -0.012 0.000 1.119 46 R CA 1.345 57.435 56.100 -0.018 0.000 0.970 46 R CB -0.089 30.206 30.300 -0.009 0.000 0.864 46 R HN 0.430 nan 8.270 nan 0.000 0.440 47 T N -3.124 111.422 114.554 -0.013 0.000 2.952 47 T HA 0.164 4.514 4.350 -0.000 0.000 0.286 47 T C 0.853 175.543 174.700 -0.017 0.000 1.024 47 T CA -0.915 61.180 62.100 -0.009 0.000 1.029 47 T CB 2.123 70.990 68.868 -0.001 0.000 1.094 47 T HN 0.054 nan 8.240 nan 0.000 0.515 48 E N 0.350 120.541 120.200 -0.015 0.000 2.204 48 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 48 E C 1.988 178.573 176.600 -0.025 0.000 0.990 48 E CA 0.937 57.325 56.400 -0.020 0.000 0.821 48 E CB -0.382 29.308 29.700 -0.016 0.000 0.750 48 E HN 0.800 nan 8.360 nan 0.000 0.477 49 A N 0.219 123.026 122.820 -0.022 0.000 2.238 49 A HA 0.135 4.455 4.320 -0.000 0.000 0.208 49 A C 2.006 179.569 177.584 -0.034 0.000 1.177 49 A CA 0.770 52.790 52.037 -0.028 0.000 0.804 49 A CB -0.419 18.567 19.000 -0.023 0.000 0.823 49 A HN 0.394 nan 8.150 nan 0.000 0.482 50 G N 0.755 109.533 108.800 -0.037 0.000 2.514 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 50 G C 1.485 176.346 174.900 -0.066 0.000 1.198 50 G CA 1.260 46.330 45.100 -0.051 0.000 0.780 50 G HN 0.435 nan 8.290 nan 0.000 0.565 51 L N 0.761 121.943 121.223 -0.067 0.000 1.994 51 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 51 L C 3.477 180.306 176.870 -0.068 0.000 1.071 51 L CA 1.199 55.993 54.840 -0.077 0.000 0.745 51 L CB -0.505 41.511 42.059 -0.072 0.000 0.892 51 L HN 0.316 nan 8.230 nan 0.000 0.431 52 A N -0.022 122.765 122.820 -0.056 0.000 1.908 52 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 52 A C 2.536 180.088 177.584 -0.055 0.000 1.181 52 A CA 1.917 53.924 52.037 -0.051 0.000 0.627 52 A CB -0.847 18.126 19.000 -0.045 0.000 0.818 52 A HN 0.435 nan 8.150 nan 0.000 0.445 53 A N 0.117 122.904 122.820 -0.055 0.000 1.892 53 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 53 A C 2.110 179.653 177.584 -0.068 0.000 1.188 53 A CA 1.690 53.693 52.037 -0.057 0.000 0.631 53 A CB -0.720 18.253 19.000 -0.046 0.000 0.822 53 A HN 0.545 nan 8.150 nan 0.000 0.447 54 I N -0.165 120.357 120.570 -0.080 0.000 2.069 54 I HA -0.316 3.854 4.170 -0.000 0.000 0.237 54 I C 2.788 178.861 176.117 -0.073 0.000 1.053 54 I CA 1.793 63.038 61.300 -0.092 0.000 1.311 54 I CB -0.659 37.271 38.000 -0.117 0.000 1.030 54 I HN 0.270 nan 8.210 nan 0.000 0.398 55 S N 0.800 116.462 115.700 -0.063 0.000 2.365 55 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 55 S C 2.260 176.832 174.600 -0.047 0.000 1.039 55 S CA 1.583 59.754 58.200 -0.048 0.000 1.033 55 S CB -0.648 62.526 63.200 -0.043 0.000 0.887 55 S HN 0.583 nan 8.310 nan 0.000 0.447 56 A N 1.170 123.959 122.820 -0.052 0.000 1.917 56 A HA -0.115 4.204 4.320 -0.000 0.000 0.219 56 A C 2.125 179.673 177.584 -0.060 0.000 1.182 56 A CA 1.578 53.582 52.037 -0.055 0.000 0.633 56 A CB -0.740 18.225 19.000 -0.059 0.000 0.819 56 A HN 0.509 nan 8.150 nan 0.000 0.448 57 I N -1.174 119.357 120.570 -0.066 0.000 2.353 57 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 57 I C 2.450 178.532 176.117 -0.058 0.000 1.119 57 I CA 1.489 62.746 61.300 -0.071 0.000 1.417 57 I CB -0.122 37.831 38.000 -0.078 0.000 1.078 57 I HN 0.198 nan 8.210 nan 0.000 0.421 58 K N 1.785 122.154 120.400 -0.051 0.000 2.032 58 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 58 K C 2.068 178.651 176.600 -0.028 0.000 1.048 58 K CA 1.778 58.043 56.287 -0.037 0.000 0.927 58 K CB -0.253 32.230 32.500 -0.028 0.000 0.712 58 K HN 0.191 nan 8.250 nan 0.000 0.441 59 K N -0.912 119.470 120.400 -0.030 0.000 2.031 59 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 59 K C 1.716 178.298 176.600 -0.030 0.000 1.049 59 K CA 1.385 57.657 56.287 -0.025 0.000 0.939 59 K CB -0.196 32.288 32.500 -0.026 0.000 0.717 59 K HN 0.136 nan 8.250 nan 0.000 0.438 60 A N 0.482 123.277 122.820 -0.040 0.000 2.147 60 A HA 0.180 4.499 4.320 -0.000 0.000 0.211 60 A C 0.500 178.056 177.584 -0.046 0.000 1.160 60 A CA 0.184 52.194 52.037 -0.045 0.000 0.781 60 A CB 0.661 19.627 19.000 -0.056 0.000 0.842 60 A HN 0.114 nan 8.150 nan 0.000 0.475 61 V N 0.688 120.575 119.914 -0.047 0.000 2.405 61 V HA 0.192 4.312 4.120 -0.000 0.000 0.253 61 V C -2.238 173.839 176.094 -0.029 0.000 0.963 61 V CA -0.722 61.551 62.300 -0.045 0.000 1.003 61 V CB 0.920 32.705 31.823 -0.065 0.000 1.251 61 V HN 0.176 nan 8.190 nan 0.000 0.520 62 P HA -0.161 nan 4.420 nan 0.000 0.221 62 P C 1.574 178.868 177.300 -0.010 0.000 1.145 62 P CA 1.065 64.156 63.100 -0.014 0.000 0.795 62 P CB 0.307 32.001 31.700 -0.009 0.000 0.775 63 E N -0.141 120.062 120.200 0.007 0.000 2.347 63 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 63 E C 0.729 177.376 176.600 0.080 0.000 1.008 63 E CA 0.247 56.669 56.400 0.035 0.000 0.852 63 E CB -0.624 29.123 29.700 0.078 0.000 0.783 63 E HN 0.074 nan 8.360 nan 0.000 0.505 64 A N 1.862 124.703 122.820 0.035 0.000 2.351 64 A HA 0.435 4.755 4.320 -0.000 0.000 0.257 64 A C 0.174 177.723 177.584 -0.059 0.000 1.087 64 A CA -0.503 51.544 52.037 0.017 0.000 0.798 64 A CB 0.358 19.340 19.000 -0.031 0.000 1.033 64 A HN 0.207 nan 8.150 nan 0.000 0.488 65 I N 3.029 123.528 120.570 -0.118 0.000 2.337 65 I HA 0.225 4.394 4.170 -0.000 0.000 0.285 65 I C -0.039 176.042 176.117 -0.060 0.000 1.041 65 I CA -0.253 60.885 61.300 -0.270 0.000 1.199 65 I CB 0.398 37.968 38.000 -0.715 0.000 1.370 65 I HN 0.304 nan 8.210 nan 0.000 0.470 66 V N 6.524 126.396 119.914 -0.070 0.000 2.439 66 V HA 0.877 4.997 4.120 -0.000 0.000 0.282 66 V C 0.377 176.284 176.094 -0.311 0.000 1.039 66 V CA 0.044 62.284 62.300 -0.100 0.000 0.913 66 V CB 1.451 33.212 31.823 -0.104 0.000 0.983 66 V HN 0.887 nan 8.190 nan 0.000 0.460 67 G N 4.319 112.672 108.800 -0.744 0.000 2.816 67 G HA2 0.830 4.790 3.960 -0.000 0.000 0.288 67 G HA3 0.830 4.790 3.960 -0.000 0.000 0.288 67 G C -1.087 173.353 174.900 -0.766 0.000 1.334 67 G CA -0.335 43.890 45.100 -1.458 0.000 0.978 67 G HN 1.252 nan 8.290 nan 0.000 0.493 68 A N -1.029 121.416 122.820 -0.625 0.000 2.342 68 A HA 0.923 5.243 4.320 -0.000 0.000 0.323 68 A C 0.269 177.712 177.584 -0.235 0.000 1.125 68 A CA 0.056 51.890 52.037 -0.339 0.000 0.785 68 A CB 1.568 20.388 19.000 -0.299 0.000 1.221 68 A HN 1.563 nan 8.150 nan 0.000 0.463 69 G N -0.755 107.960 108.800 -0.141 0.000 2.788 69 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 69 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 69 G C 0.039 174.889 174.900 -0.084 0.000 1.305 69 G CA 0.093 45.147 45.100 -0.076 0.000 1.005 69 G HN 1.490 nan 8.290 nan 0.000 0.496 70 T N -1.464 113.040 114.554 -0.083 0.000 4.040 70 T HA -0.217 4.133 4.350 -0.000 0.000 0.341 70 T C 0.418 175.086 174.700 -0.053 0.000 0.758 70 T CA 0.692 62.743 62.100 -0.082 0.000 1.893 70 T CB -1.786 67.037 68.868 -0.075 0.000 1.886 70 T HN 0.724 nan 8.240 nan 0.000 0.833 71 V N 0.665 120.553 119.914 -0.043 0.000 2.415 71 V HA 0.075 4.195 4.120 -0.000 0.000 0.267 71 V C 1.528 177.649 176.094 0.044 0.000 1.042 71 V CA -0.020 62.264 62.300 -0.027 0.000 1.000 71 V CB 0.783 32.553 31.823 -0.088 0.000 1.015 71 V HN 0.843 nan 8.190 nan 0.000 0.478 72 C N 2.983 122.303 119.300 0.032 0.000 2.820 72 C HA 0.209 4.669 4.460 -0.000 0.000 0.323 72 C C 1.365 176.391 174.990 0.060 0.000 1.279 72 C CA 0.563 59.612 59.018 0.051 0.000 1.790 72 C CB -0.172 27.586 27.740 0.029 0.000 2.328 72 C HN 0.916 nan 8.230 nan 0.000 0.579 73 T N -2.683 111.898 114.554 0.046 0.000 2.907 73 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 73 T C 0.859 175.579 174.700 0.033 0.000 1.066 73 T CA 0.237 62.355 62.100 0.030 0.000 1.012 73 T CB 1.594 70.468 68.868 0.010 0.000 1.184 73 T HN 0.026 nan 8.240 nan 0.000 0.522 74 A N 0.446 123.258 122.820 -0.013 0.000 1.902 74 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 74 A C 1.916 179.494 177.584 -0.011 0.000 1.181 74 A CA 2.222 54.228 52.037 -0.052 0.000 0.623 74 A CB -1.377 17.557 19.000 -0.109 0.000 0.818 74 A HN 0.999 nan 8.150 nan 0.000 0.443 75 D N -0.069 120.320 120.400 -0.018 0.000 2.123 75 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 75 D C 1.271 177.559 176.300 -0.020 0.000 0.992 75 D CA 1.571 55.558 54.000 -0.022 0.000 0.833 75 D CB -0.154 40.631 40.800 -0.024 0.000 0.954 75 D HN 0.386 nan 8.370 nan 0.000 0.455 76 D N -0.644 119.748 120.400 -0.013 0.000 2.123 76 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 76 D C 1.786 178.046 176.300 -0.067 0.000 0.992 76 D CA 0.599 54.575 54.000 -0.041 0.000 0.833 76 D CB -0.513 40.267 40.800 -0.034 0.000 0.954 76 D HN 0.278 nan 8.370 nan 0.000 0.455 77 F N 1.299 121.132 119.950 -0.195 0.000 2.102 77 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 77 F C 2.482 178.077 175.800 -0.341 0.000 1.105 77 F CA 1.293 59.115 58.000 -0.297 0.000 1.239 77 F CB -0.244 38.555 39.000 -0.335 0.000 0.991 77 F HN -0.165 nan 8.300 nan 0.000 0.474 78 Q N 0.831 120.663 119.800 0.052 0.000 2.079 78 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 78 Q C 2.079 178.012 176.000 -0.113 0.000 0.974 78 Q CA 1.889 57.666 55.803 -0.043 0.000 0.840 78 Q CB -0.281 28.432 28.738 -0.042 0.000 0.898 78 Q HN 0.361 nan 8.270 nan 0.000 0.430 79 K N -0.545 119.793 120.400 -0.104 0.000 2.097 79 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 79 K C 2.006 178.514 176.600 -0.154 0.000 1.050 79 K CA 0.954 57.177 56.287 -0.108 0.000 0.938 79 K CB -0.209 32.239 32.500 -0.086 0.000 0.718 79 K HN 0.257 nan 8.250 nan 0.000 0.442 80 A N 1.578 124.264 122.820 -0.224 0.000 1.902 80 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 80 A C 2.099 179.500 177.584 -0.305 0.000 1.181 80 A CA 1.323 53.187 52.037 -0.287 0.000 0.623 80 A CB -0.548 18.206 19.000 -0.409 0.000 0.818 80 A HN 0.175 nan 8.150 nan 0.000 0.443 81 I N -0.228 120.101 120.570 -0.401 0.000 2.315 81 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 81 I C 1.632 177.661 176.117 -0.146 0.000 1.117 81 I CA 1.285 62.336 61.300 -0.415 0.000 1.404 81 I CB -0.370 37.313 38.000 -0.528 0.000 1.071 81 I HN 0.255 nan 8.210 nan 0.000 0.419 82 D N 1.159 121.487 120.400 -0.121 0.000 2.144 82 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 82 D C 2.220 178.489 176.300 -0.052 0.000 0.978 82 D CA 1.337 55.301 54.000 -0.060 0.000 0.833 82 D CB -0.133 40.633 40.800 -0.057 0.000 0.961 82 D HN 0.306 nan 8.370 nan 0.000 0.470 83 A N -0.061 122.713 122.820 -0.077 0.000 2.121 83 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 83 A C 1.846 179.401 177.584 -0.048 0.000 1.154 83 A CA 1.705 53.701 52.037 -0.068 0.000 0.679 83 A CB -0.308 18.637 19.000 -0.092 0.000 0.795 83 A HN 0.325 nan 8.150 nan 0.000 0.458 84 G N -2.549 106.234 108.800 -0.027 0.000 2.148 84 G HA2 0.189 4.149 3.960 -0.000 0.000 0.203 84 G HA3 0.189 4.149 3.960 -0.000 0.000 0.203 84 G C 0.360 175.286 174.900 0.044 0.000 0.993 84 G CA 0.152 45.268 45.100 0.027 0.000 0.661 84 G HN 1.608 nan 8.290 nan 0.000 0.518 85 A N -0.094 122.720 122.820 -0.010 0.000 2.584 85 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 85 A C 1.247 178.996 177.584 0.275 0.000 1.043 85 A CA 1.490 53.516 52.037 -0.019 0.000 0.756 85 A CB 0.173 19.066 19.000 -0.179 0.000 0.963 85 A HN 0.604 nan 8.150 nan 0.000 0.511 86 Q N 0.463 120.374 119.800 0.185 0.000 2.402 86 Q HA 0.250 4.590 4.340 -0.000 0.000 0.206 86 Q C -0.526 175.822 176.000 0.580 0.000 0.919 86 Q CA 0.595 56.596 55.803 0.330 0.000 0.923 86 Q CB 0.254 29.081 28.738 0.147 0.000 1.048 86 Q HN 0.870 nan 8.270 nan 0.000 0.515 87 F N -2.313 117.886 119.950 0.416 0.000 2.668 87 F HA 0.647 5.174 4.527 -0.000 0.000 0.309 87 F C -1.496 174.499 175.800 0.324 0.000 1.117 87 F CA -1.489 56.791 58.000 0.467 0.000 0.951 87 F CB 1.205 40.439 39.000 0.389 0.000 1.323 87 F HN -0.320 nan 8.300 nan 0.000 0.451 88 I N 2.787 123.615 120.570 0.429 0.000 2.499 88 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 88 I C -1.310 175.001 176.117 0.324 0.000 1.048 88 I CA -1.132 60.223 61.300 0.091 0.000 1.062 88 I CB 2.266 40.051 38.000 -0.359 0.000 1.238 88 I HN 0.549 nan 8.210 nan 0.000 0.426 89 V N 4.904 124.930 119.914 0.187 0.000 2.495 89 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 89 V C -0.110 176.056 176.094 0.119 0.000 1.031 89 V CA -0.422 61.987 62.300 0.183 0.000 0.871 89 V CB 1.983 33.907 31.823 0.168 0.000 0.988 89 V HN 0.843 nan 8.190 nan 0.000 0.432 90 S N 5.162 120.941 115.700 0.131 0.000 2.568 90 S HA 0.638 5.108 4.470 -0.000 0.000 0.293 90 S C -2.187 172.409 174.600 -0.007 0.000 1.089 90 S CA -1.515 56.748 58.200 0.105 0.000 0.945 90 S CB 2.496 65.874 63.200 0.296 0.000 1.077 90 S HN 0.505 nan 8.310 nan 0.000 0.485 91 P HA 0.262 nan 4.420 nan 0.000 0.245 91 P C 0.614 177.955 177.300 0.068 0.000 1.206 91 P CA 0.525 63.485 63.100 -0.233 0.000 0.781 91 P CB -0.040 31.411 31.700 -0.414 0.000 0.994 92 G N -0.656 108.204 108.800 0.099 0.000 2.606 92 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 92 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 92 G C -2.559 172.420 174.900 0.132 0.000 1.360 92 G CA -0.369 44.815 45.100 0.140 0.000 0.783 92 G HN 0.125 nan 8.290 nan 0.000 0.484 93 L N 0.575 121.872 121.223 0.124 0.000 2.431 93 L HA 0.857 5.197 4.340 -0.000 0.000 0.266 93 L C 0.141 177.081 176.870 0.116 0.000 0.978 93 L CA -0.159 54.769 54.840 0.146 0.000 0.822 93 L CB 2.198 44.325 42.059 0.113 0.000 1.310 93 L HN 1.085 nan 8.230 nan 0.000 0.409 94 T N 0.886 115.512 114.554 0.120 0.000 2.916 94 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 94 T C -2.393 172.345 174.700 0.063 0.000 1.064 94 T CA -1.810 60.336 62.100 0.077 0.000 1.011 94 T CB 1.641 70.548 68.868 0.065 0.000 1.152 94 T HN 0.384 nan 8.240 nan 0.000 0.510 95 P HA -0.124 nan 4.420 nan 0.000 0.216 95 P C 1.402 178.703 177.300 0.001 0.000 1.150 95 P CA 1.138 64.249 63.100 0.020 0.000 0.843 95 P CB 0.156 31.863 31.700 0.011 0.000 0.787 96 E N -0.143 120.056 120.200 -0.002 0.000 2.077 96 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 96 E C 1.887 178.450 176.600 -0.061 0.000 0.989 96 E CA 0.942 57.323 56.400 -0.032 0.000 0.800 96 E CB -0.572 29.114 29.700 -0.022 0.000 0.746 96 E HN 0.162 nan 8.360 nan 0.000 0.452 97 L N 0.554 121.769 121.223 -0.012 0.000 2.093 97 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 97 L C 2.573 179.387 176.870 -0.093 0.000 1.085 97 L CA 0.754 55.567 54.840 -0.044 0.000 0.755 97 L CB -0.293 41.865 42.059 0.165 0.000 0.904 97 L HN 0.242 nan 8.230 nan 0.000 0.435 98 I N -0.133 120.453 120.570 0.027 0.000 2.179 98 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 98 I C 2.638 178.721 176.117 -0.057 0.000 1.088 98 I CA 1.297 62.627 61.300 0.050 0.000 1.357 98 I CB -0.112 37.926 38.000 0.063 0.000 1.051 98 I HN 0.255 nan 8.210 nan 0.000 0.409 99 E N 1.377 121.527 120.200 -0.083 0.000 2.051 99 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 99 E C 2.039 178.522 176.600 -0.194 0.000 0.991 99 E CA 1.573 57.909 56.400 -0.107 0.000 0.799 99 E CB -0.099 29.550 29.700 -0.084 0.000 0.748 99 E HN 0.082 nan 8.360 nan 0.000 0.449 100 K N 0.591 120.814 120.400 -0.295 0.000 2.020 100 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 100 K C 1.938 178.144 176.600 -0.656 0.000 1.050 100 K CA 2.007 58.003 56.287 -0.485 0.000 0.929 100 K CB -1.036 31.084 32.500 -0.634 0.000 0.714 100 K HN 0.195 nan 8.250 nan 0.000 0.443 101 A N 0.816 123.174 122.820 -0.770 0.000 1.908 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 101 A C 2.073 179.550 177.584 -0.178 0.000 1.181 101 A CA 2.079 53.760 52.037 -0.594 0.000 0.627 101 A CB -0.544 18.230 19.000 -0.378 0.000 0.818 101 A HN 0.421 nan 8.150 nan 0.000 0.445 102 K N -1.203 119.127 120.400 -0.118 0.000 2.020 102 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 102 K C 2.427 178.995 176.600 -0.052 0.000 1.050 102 K CA 1.901 58.161 56.287 -0.045 0.000 0.929 102 K CB -0.177 32.302 32.500 -0.036 0.000 0.714 102 K HN 0.451 nan 8.250 nan 0.000 0.443 103 Q N 0.696 120.435 119.800 -0.102 0.000 2.084 103 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 103 Q C 1.969 177.938 176.000 -0.052 0.000 0.978 103 Q CA 1.570 57.325 55.803 -0.080 0.000 0.844 103 Q CB -0.156 28.514 28.738 -0.113 0.000 0.898 103 Q HN 0.330 nan 8.270 nan 0.000 0.426 104 V N -1.032 118.836 119.914 -0.077 0.000 2.515 104 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 104 V C 2.101 178.272 176.094 0.127 0.000 1.058 104 V CA 2.146 64.472 62.300 0.044 0.000 1.064 104 V CB -0.585 31.287 31.823 0.082 0.000 0.675 104 V HN 0.324 nan 8.190 nan 0.000 0.461 105 K N -0.000 120.464 120.400 0.106 0.000 2.103 105 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 105 K C 2.107 178.738 176.600 0.053 0.000 1.052 105 K CA 1.538 57.886 56.287 0.102 0.000 0.945 105 K CB -0.274 32.283 32.500 0.095 0.000 0.722 105 K HN 0.577 nan 8.250 nan 0.000 0.443 106 L N 1.082 122.323 121.223 0.029 0.000 2.017 106 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 106 L C 1.749 178.631 176.870 0.020 0.000 1.073 106 L CA 1.321 56.170 54.840 0.015 0.000 0.745 106 L CB -0.395 41.664 42.059 0.000 0.000 0.894 106 L HN 0.211 nan 8.230 nan 0.000 0.432 107 D N -0.187 120.229 120.400 0.027 0.000 2.264 107 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 107 D C 1.785 178.111 176.300 0.044 0.000 0.966 107 D CA 1.225 55.243 54.000 0.031 0.000 0.864 107 D CB -0.113 40.707 40.800 0.033 0.000 0.933 107 D HN 0.423 nan 8.370 nan 0.000 0.499 108 G N 0.370 109.205 108.800 0.058 0.000 2.184 108 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 108 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 108 G C 1.173 176.114 174.900 0.067 0.000 0.975 108 G CA 0.575 45.706 45.100 0.052 0.000 0.642 108 G HN 0.241 nan 8.290 nan 0.000 0.536 109 Q N -1.718 118.144 119.800 0.103 0.000 2.123 109 Q HA 0.056 4.396 4.340 -0.000 0.000 0.196 109 Q C 1.089 177.204 176.000 0.192 0.000 0.958 109 Q CA 0.925 56.801 55.803 0.122 0.000 0.841 109 Q CB 0.112 28.921 28.738 0.118 0.000 0.915 109 Q HN 0.677 nan 8.270 nan 0.000 0.455 110 W N 2.585 123.915 121.300 0.051 0.000 2.308 110 W HA 0.204 4.864 4.660 -0.000 0.000 0.311 110 W C 0.017 176.586 176.519 0.084 0.000 1.088 110 W CA -0.260 57.130 57.345 0.076 0.000 1.309 110 W CB 0.696 30.218 29.460 0.103 0.000 1.229 110 W HN 0.014 nan 8.180 nan 0.000 0.427 111 Q N 4.574 124.130 119.800 -0.406 0.000 2.268 111 Q HA 0.239 4.579 4.340 -0.000 0.000 0.289 111 Q C 0.814 176.373 176.000 -0.735 0.000 0.893 111 Q CA -0.342 55.215 55.803 -0.410 0.000 1.057 111 Q CB 0.781 29.392 28.738 -0.212 0.000 1.173 111 Q HN 0.617 nan 8.270 nan 0.000 0.449 112 G N -0.137 107.650 108.800 -1.689 0.000 2.531 112 G HA2 0.444 4.404 3.960 -0.000 0.000 0.281 112 G HA3 0.444 4.404 3.960 -0.000 0.000 0.281 112 G C -0.648 173.810 174.900 -0.736 0.000 1.382 112 G CA -0.317 43.994 45.100 -1.314 0.000 1.045 112 G HN 0.107 nan 8.290 nan 0.000 0.533 113 V N 0.289 120.165 119.914 -0.063 0.000 2.417 113 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 113 V C -1.090 175.353 176.094 0.581 0.000 1.024 113 V CA -0.578 61.841 62.300 0.199 0.000 0.861 113 V CB 1.277 33.214 31.823 0.190 0.000 0.985 113 V HN 0.510 nan 8.190 nan 0.000 0.436 114 F N 6.773 126.938 119.950 0.359 0.000 2.404 114 F HA 0.690 5.217 4.527 -0.000 0.000 0.354 114 F C -0.674 175.268 175.800 0.238 0.000 1.122 114 F CA -1.443 56.786 58.000 0.381 0.000 1.080 114 F CB 1.404 40.697 39.000 0.489 0.000 1.131 114 F HN 0.341 nan 8.300 nan 0.000 0.471 115 L N 10.029 131.223 121.223 -0.049 0.000 2.417 115 L HA 0.586 4.926 4.340 -0.000 0.000 0.259 115 L C -2.724 173.952 176.870 -0.324 0.000 1.023 115 L CA -2.040 52.706 54.840 -0.157 0.000 0.901 115 L CB 1.051 43.152 42.059 0.070 0.000 1.227 115 L HN 0.356 nan 8.230 nan 0.000 0.454 116 P HA 0.405 nan 4.420 nan 0.000 0.287 116 P C -0.353 176.888 177.300 -0.098 0.000 1.279 116 P CA -0.543 62.326 63.100 -0.384 0.000 0.867 116 P CB 1.758 33.115 31.700 -0.570 0.000 1.127 117 G N 0.319 109.133 108.800 0.023 0.000 2.415 117 G HA2 0.526 4.486 3.960 -0.000 0.000 0.269 117 G HA3 0.526 4.486 3.960 -0.000 0.000 0.269 117 G C -0.240 174.750 174.900 0.150 0.000 1.209 117 G CA -0.402 44.783 45.100 0.143 0.000 0.835 117 G HN 0.467 nan 8.290 nan 0.000 0.534 118 V N -0.762 119.281 119.914 0.216 0.000 2.962 118 V HA 0.902 5.022 4.120 -0.000 0.000 0.313 118 V C 0.282 176.559 176.094 0.304 0.000 1.099 118 V CA -0.385 62.031 62.300 0.194 0.000 0.971 118 V CB 1.701 33.584 31.823 0.100 0.000 1.028 118 V HN 1.308 nan 8.190 nan 0.000 0.430 119 A N 1.712 124.700 122.820 0.279 0.000 2.653 119 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 119 A C 0.768 178.645 177.584 0.488 0.000 1.211 119 A CA 0.680 52.949 52.037 0.387 0.000 0.991 119 A CB 0.029 19.156 19.000 0.211 0.000 1.252 119 A HN 1.659 nan 8.150 nan 0.000 0.593 120 T N -4.802 109.943 114.554 0.319 0.000 2.901 120 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 120 T C 1.060 175.701 174.700 -0.098 0.000 1.084 120 T CA 0.251 62.528 62.100 0.295 0.000 1.008 120 T CB 1.530 70.493 68.868 0.159 0.000 1.170 120 T HN 0.778 nan 8.240 nan 0.000 0.509 121 A N 1.480 124.285 122.820 -0.026 0.000 1.940 121 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 121 A C 2.477 179.928 177.584 -0.221 0.000 1.176 121 A CA 2.234 54.109 52.037 -0.271 0.000 0.631 121 A CB -1.479 17.610 19.000 0.147 0.000 0.814 121 A HN 0.843 nan 8.150 nan 0.000 0.446 122 S N -0.435 115.224 115.700 -0.069 0.000 2.351 122 S HA -0.215 4.255 4.470 -0.000 0.000 0.220 122 S C 1.876 176.405 174.600 -0.118 0.000 1.035 122 S CA 1.686 59.852 58.200 -0.058 0.000 1.031 122 S CB -0.395 62.807 63.200 0.002 0.000 0.928 122 S HN 0.714 nan 8.310 nan 0.000 0.433 123 E N 0.476 120.616 120.200 -0.101 0.000 2.086 123 E HA -0.132 4.218 4.350 -0.000 0.000 0.200 123 E C 0.868 177.355 176.600 -0.188 0.000 1.012 123 E CA 0.812 57.154 56.400 -0.096 0.000 0.812 123 E CB -0.255 29.426 29.700 -0.031 0.000 0.743 123 E HN 0.190 nan 8.360 nan 0.000 0.453 127 A N 1.505 124.267 122.820 -0.097 0.000 1.898 127 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 127 A C 2.363 179.887 177.584 -0.100 0.000 1.181 127 A CA 2.519 54.505 52.037 -0.085 0.000 0.620 127 A CB -0.585 18.344 19.000 -0.118 0.000 0.819 127 A HN 0.426 nan 8.150 nan 0.000 0.442 128 A N -0.731 121.999 122.820 -0.151 0.000 1.933 128 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 128 A C 2.082 179.617 177.584 -0.082 0.000 1.175 128 A CA 1.741 53.695 52.037 -0.139 0.000 0.628 128 A CB -0.514 18.371 19.000 -0.191 0.000 0.814 128 A HN 0.649 nan 8.150 nan 0.000 0.444 129 Q N -0.893 118.865 119.800 -0.071 0.000 2.311 129 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 129 Q C 2.101 178.088 176.000 -0.021 0.000 0.954 129 Q CA 0.807 56.587 55.803 -0.039 0.000 0.885 129 Q CB -0.255 28.462 28.738 -0.035 0.000 0.963 129 Q HN 0.670 nan 8.270 nan 0.000 0.471 130 A N 0.137 122.948 122.820 -0.015 0.000 2.172 130 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 130 A C 1.525 179.117 177.584 0.013 0.000 1.154 130 A CA 1.090 53.132 52.037 0.009 0.000 0.701 130 A CB -0.335 18.685 19.000 0.033 0.000 0.789 130 A HN 0.458 nan 8.150 nan 0.000 0.465 131 G N -1.592 107.203 108.800 -0.008 0.000 2.154 131 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.186 131 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.186 131 G C -0.074 174.818 174.900 -0.013 0.000 1.000 131 G CA -0.023 45.073 45.100 -0.007 0.000 0.664 131 G HN 0.484 nan 8.290 nan 0.000 0.513 132 I N 1.985 122.535 120.570 -0.034 0.000 2.382 132 I HA 0.440 4.610 4.170 -0.000 0.000 0.285 132 I C 1.210 177.252 176.117 -0.125 0.000 1.007 132 I CA -0.083 61.182 61.300 -0.059 0.000 1.142 132 I CB 1.830 39.793 38.000 -0.061 0.000 1.289 132 I HN 0.163 nan 8.210 nan 0.000 0.453 133 T N 0.698 115.172 114.554 -0.133 0.000 3.044 133 T HA 0.261 4.611 4.350 -0.000 0.000 0.260 133 T C 0.429 174.988 174.700 -0.235 0.000 1.019 133 T CA -0.159 61.835 62.100 -0.176 0.000 0.921 133 T CB 0.086 68.881 68.868 -0.121 0.000 1.053 133 T HN 0.553 nan 8.240 nan 0.000 0.533 134 Q N 1.402 121.076 119.800 -0.210 0.000 2.339 134 Q HA 0.671 5.011 4.340 -0.000 0.000 0.268 134 Q C -1.321 174.554 176.000 -0.209 0.000 1.027 134 Q CA -0.478 55.197 55.803 -0.213 0.000 0.759 134 Q CB 2.436 31.099 28.738 -0.126 0.000 1.244 134 Q HN 0.393 nan 8.270 nan 0.000 0.464 135 L N 1.148 122.210 121.223 -0.268 0.000 2.333 135 L HA 0.595 4.935 4.340 -0.000 0.000 0.263 135 L C -0.189 176.733 176.870 0.088 0.000 1.014 135 L CA -1.354 53.407 54.840 -0.133 0.000 0.820 135 L CB 1.581 43.534 42.059 -0.176 0.000 1.352 135 L HN 0.275 nan 8.230 nan 0.000 0.421 136 K N 0.709 121.189 120.400 0.133 0.000 2.218 136 K HA 0.256 4.576 4.320 -0.000 0.000 0.276 136 K C -0.723 176.102 176.600 0.376 0.000 1.022 136 K CA -0.297 56.128 56.287 0.230 0.000 0.946 136 K CB 1.770 34.366 32.500 0.161 0.000 1.000 136 K HN 0.602 nan 8.250 nan 0.000 0.468 137 C N 5.224 124.761 119.300 0.395 0.000 2.255 137 C HA 0.604 5.064 4.460 -0.000 0.000 0.326 137 C C -0.896 174.275 174.990 0.302 0.000 1.258 137 C CA -0.742 58.495 59.018 0.365 0.000 1.676 137 C CB -1.502 26.368 27.740 0.216 0.000 2.314 137 C HN 0.691 nan 8.230 nan 0.000 0.509 138 F N 8.784 128.819 119.950 0.142 0.000 2.561 138 F HA 0.699 5.226 4.527 -0.000 0.000 0.313 138 F C -2.410 173.441 175.800 0.084 0.000 1.126 138 F CA -2.074 55.981 58.000 0.091 0.000 0.918 138 F CB 2.182 41.234 39.000 0.086 0.000 1.199 138 F HN 0.517 nan 8.300 nan 0.000 0.444 139 P HA 0.300 nan 4.420 nan 0.000 0.291 139 P C -0.214 176.902 177.300 -0.308 0.000 1.378 139 P CA -0.175 62.382 63.100 -0.905 0.000 0.853 139 P CB 1.462 32.455 31.700 -1.178 0.000 1.002 140 A N 4.270 127.011 122.820 -0.132 0.000 1.917 140 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 140 A C 2.223 179.784 177.584 -0.038 0.000 1.182 140 A CA 2.462 54.458 52.037 -0.068 0.000 0.633 140 A CB -1.327 17.628 19.000 -0.074 0.000 0.819 140 A HN 0.594 nan 8.150 nan 0.000 0.448 141 S N -0.704 114.968 115.700 -0.047 0.000 2.453 141 S HA 0.265 4.735 4.470 -0.000 0.000 0.231 141 S C 1.759 176.348 174.600 -0.019 0.000 1.005 141 S CA 1.097 59.317 58.200 0.033 0.000 0.949 141 S CB -0.245 62.973 63.200 0.031 0.000 0.774 141 S HN 0.888 nan 8.310 nan 0.000 0.510 142 A N 1.583 124.357 122.820 -0.076 0.000 2.169 142 A HA 0.467 4.787 4.320 -0.000 0.000 0.210 142 A C 1.854 179.390 177.584 -0.079 0.000 1.168 142 A CA 0.401 52.392 52.037 -0.076 0.000 0.813 142 A CB -0.493 18.443 19.000 -0.106 0.000 0.861 142 A HN 0.861 nan 8.150 nan 0.000 0.481 143 I N -5.436 115.077 120.570 -0.095 0.000 3.914 143 I HA 0.579 4.749 4.170 -0.000 0.000 0.333 143 I C 0.849 176.897 176.117 -0.115 0.000 1.449 143 I CA 0.561 61.807 61.300 -0.091 0.000 1.135 143 I CB 0.348 38.297 38.000 -0.085 0.000 1.073 143 I HN 0.213 nan 8.210 nan 0.000 0.401 144 G N 0.403 109.139 108.800 -0.107 0.000 2.367 144 G HA2 0.008 3.968 3.960 -0.000 0.000 0.181 144 G HA3 0.008 3.968 3.960 -0.000 0.000 0.181 144 G C 0.873 175.687 174.900 -0.144 0.000 1.000 144 G CA -0.289 44.730 45.100 -0.135 0.000 0.693 144 G HN 1.218 nan 8.290 nan 0.000 0.480 145 G N 0.547 109.294 108.800 -0.089 0.000 2.574 145 G HA2 0.093 4.053 3.960 -0.000 0.000 0.286 145 G HA3 0.093 4.053 3.960 -0.000 0.000 0.286 145 G C 1.621 176.457 174.900 -0.108 0.000 1.212 145 G CA 2.458 47.592 45.100 0.057 0.000 0.979 145 G HN 1.899 nan 8.290 nan 0.000 0.557 146 A N -0.292 122.309 122.820 -0.365 0.000 1.940 146 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 146 A C 2.302 179.728 177.584 -0.263 0.000 1.176 146 A CA 2.955 54.737 52.037 -0.425 0.000 0.631 146 A CB -0.532 18.154 19.000 -0.523 0.000 0.814 146 A HN 0.948 nan 8.150 nan 0.000 0.446 147 K N -0.792 119.470 120.400 -0.230 0.000 2.057 147 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 147 K C 1.943 178.387 176.600 -0.259 0.000 1.049 147 K CA 1.475 57.643 56.287 -0.197 0.000 0.931 147 K CB -0.301 32.104 32.500 -0.159 0.000 0.714 147 K HN 0.344 nan 8.250 nan 0.000 0.440 148 L N 1.741 122.752 121.223 -0.352 0.000 1.970 148 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 148 L C 2.034 178.443 176.870 -0.768 0.000 1.071 148 L CA 1.636 56.108 54.840 -0.614 0.000 0.751 148 L CB -0.536 41.094 42.059 -0.716 0.000 0.889 148 L HN 0.225 nan 8.230 nan 0.000 0.432 149 L N -0.403 120.468 121.223 -0.585 0.000 2.013 149 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 149 L C 2.676 179.468 176.870 -0.131 0.000 1.073 149 L CA 2.049 56.654 54.840 -0.390 0.000 0.753 149 L CB -0.787 41.146 42.059 -0.210 0.000 0.890 149 L HN 0.350 nan 8.230 nan 0.000 0.432 150 K N 0.212 120.535 120.400 -0.129 0.000 2.097 150 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 150 K C 2.134 178.729 176.600 -0.009 0.000 1.049 150 K CA 1.251 57.511 56.287 -0.044 0.000 0.933 150 K CB -0.072 32.384 32.500 -0.073 0.000 0.717 150 K HN 0.288 nan 8.250 nan 0.000 0.442 151 A N 0.298 123.077 122.820 -0.068 0.000 1.930 151 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 151 A C 1.614 179.288 177.584 0.150 0.000 1.175 151 A CA 1.055 53.088 52.037 -0.006 0.000 0.627 151 A CB -0.789 18.174 19.000 -0.063 0.000 0.815 151 A HN 0.496 nan 8.150 nan 0.000 0.443 152 W N 1.178 122.499 121.300 0.036 0.000 2.425 152 W HA -0.091 4.569 4.660 -0.000 0.000 0.277 152 W C 2.803 179.437 176.519 0.192 0.000 1.231 152 W CA 0.950 58.395 57.345 0.166 0.000 1.248 152 W CB -1.085 28.503 29.460 0.212 0.000 1.117 152 W HN 0.568 nan 8.180 nan 0.000 0.568 153 S N -0.527 115.380 115.700 0.346 0.000 2.399 153 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 153 S C 2.147 176.821 174.600 0.123 0.000 1.022 153 S CA 1.486 59.837 58.200 0.253 0.000 0.983 153 S CB -1.014 62.297 63.200 0.186 0.000 0.803 153 S HN 0.163 nan 8.310 nan 0.000 0.480 154 G N 3.114 111.945 108.800 0.051 0.000 2.484 154 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 154 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 154 G C -0.148 174.672 174.900 -0.134 0.000 1.219 154 G CA 0.980 46.062 45.100 -0.029 0.000 0.791 154 G HN 0.648 nan 8.290 nan 0.000 0.550 155 P HA 0.099 nan 4.420 nan 0.000 0.233 155 P C -0.489 176.359 177.300 -0.753 0.000 1.167 155 P CA 0.555 63.252 63.100 -0.671 0.000 0.770 155 P CB 0.100 31.139 31.700 -1.103 0.000 0.837 156 F N 0.974 120.984 119.950 0.099 0.000 2.646 156 F HA 0.361 4.888 4.527 -0.000 0.000 0.336 156 F C -2.104 173.764 175.800 0.113 0.000 1.437 156 F CA -2.768 55.285 58.000 0.087 0.000 1.142 156 F CB 0.873 39.926 39.000 0.088 0.000 1.530 156 F HN -0.164 nan 8.300 nan 0.000 0.591 157 P HA 0.127 nan 4.420 nan 0.000 0.255 157 P C -0.130 177.239 177.300 0.114 0.000 1.427 157 P CA 0.532 63.715 63.100 0.139 0.000 0.863 157 P CB 0.460 32.207 31.700 0.080 0.000 1.444 158 D N -1.059 119.414 120.400 0.122 0.000 2.525 158 D HA 0.163 4.803 4.640 -0.000 0.000 0.231 158 D C 0.348 176.654 176.300 0.011 0.000 1.216 158 D CA 0.072 54.108 54.000 0.059 0.000 0.813 158 D CB 0.790 41.618 40.800 0.047 0.000 1.108 158 D HN 0.100 nan 8.370 nan 0.000 0.524 159 I N 1.411 121.993 120.570 0.019 0.000 2.392 159 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 159 I C 0.205 176.191 176.117 -0.219 0.000 0.985 159 I CA -0.521 60.675 61.300 -0.174 0.000 1.221 159 I CB 1.453 39.291 38.000 -0.270 0.000 1.366 159 I HN -0.264 nan 8.210 nan 0.000 0.467 160 Q N 4.149 123.747 119.800 -0.336 0.000 2.301 160 Q HA 0.686 5.026 4.340 -0.000 0.000 0.267 160 Q C -1.416 174.359 176.000 -0.376 0.000 1.035 160 Q CA -0.279 55.413 55.803 -0.185 0.000 0.856 160 Q CB 2.657 31.356 28.738 -0.065 0.000 1.337 160 Q HN 0.371 nan 8.270 nan 0.000 0.450 161 F N -0.519 119.500 119.950 0.115 0.000 2.577 161 F HA 0.556 5.083 4.527 -0.000 0.000 0.318 161 F C -0.638 175.231 175.800 0.115 0.000 1.065 161 F CA -1.031 57.049 58.000 0.133 0.000 0.929 161 F CB 1.663 40.788 39.000 0.209 0.000 1.237 161 F HN 0.457 nan 8.300 nan 0.000 0.468 162 C N 5.767 125.256 119.300 0.316 0.000 2.294 162 C HA 0.560 5.020 4.460 -0.000 0.000 0.319 162 C C -2.542 172.583 174.990 0.224 0.000 1.164 162 C CA -2.414 56.731 59.018 0.211 0.000 1.497 162 C CB -0.317 27.499 27.740 0.127 0.000 2.061 162 C HN 0.420 nan 8.230 nan 0.000 0.438 163 P HA 0.361 nan 4.420 nan 0.000 0.275 163 P C -0.592 176.725 177.300 0.028 0.000 1.227 163 P CA 0.456 63.601 63.100 0.075 0.000 0.781 163 P CB 1.144 32.799 31.700 -0.075 0.000 0.906 164 T N 0.952 115.558 114.554 0.087 0.000 3.172 164 T HA 0.623 4.973 4.350 -0.000 0.000 0.320 164 T C -0.609 174.234 174.700 0.238 0.000 1.085 164 T CA -0.198 61.992 62.100 0.151 0.000 1.052 164 T CB 1.253 70.246 68.868 0.207 0.000 1.107 164 T HN 0.708 nan 8.240 nan 0.000 0.458 165 G N 1.156 110.047 108.800 0.151 0.000 2.673 165 G HA2 0.438 4.398 3.960 -0.000 0.000 0.566 165 G HA3 0.438 4.398 3.960 -0.000 0.000 0.566 165 G C 0.626 175.525 174.900 -0.003 0.000 1.170 165 G CA 0.131 45.289 45.100 0.097 0.000 1.242 165 G HN 1.663 nan 8.290 nan 0.000 0.568 166 G N 0.184 109.009 108.800 0.042 0.000 2.147 166 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.244 166 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.244 166 G C 0.434 175.346 174.900 0.020 0.000 1.005 166 G CA 0.334 45.452 45.100 0.030 0.000 0.713 166 G HN 1.445 nan 8.290 nan 0.000 0.515 167 I N 1.625 122.210 120.570 0.026 0.000 2.529 167 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 167 I C 1.034 177.271 176.117 0.200 0.000 1.082 167 I CA -0.088 61.253 61.300 0.068 0.000 1.406 167 I CB 0.769 38.817 38.000 0.080 0.000 1.405 167 I HN 0.522 nan 8.210 nan 0.000 0.548 168 S N 4.764 120.488 115.700 0.039 0.000 2.697 168 S HA 0.463 4.933 4.470 -0.000 0.000 0.289 168 S C 0.640 174.747 174.600 -0.822 0.000 1.149 168 S CA -0.832 57.134 58.200 -0.389 0.000 0.850 168 S CB 2.137 65.202 63.200 -0.225 0.000 1.151 168 S HN 0.499 nan 8.310 nan 0.000 0.491 169 K N 0.535 120.028 120.400 -1.512 0.000 2.113 169 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 169 K C 0.949 177.464 176.600 -0.142 0.000 1.047 169 K CA 2.279 58.026 56.287 -0.900 0.000 0.928 169 K CB -0.490 31.485 32.500 -0.875 0.000 0.716 169 K HN 0.618 nan 8.250 nan 0.000 0.446 170 D N -0.629 119.665 120.400 -0.177 0.000 2.333 170 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 170 D C 0.639 176.937 176.300 -0.003 0.000 0.984 170 D CA 0.822 54.784 54.000 -0.063 0.000 0.873 170 D CB 0.068 40.821 40.800 -0.078 0.000 0.935 170 D HN 0.513 nan 8.370 nan 0.000 0.521 171 N N -0.412 118.326 118.700 0.063 0.000 2.159 171 N HA -0.100 4.640 4.740 -0.000 0.000 0.217 171 N C 1.511 177.189 175.510 0.280 0.000 1.223 171 N CA -0.228 52.905 53.050 0.139 0.000 0.896 171 N CB -0.810 37.800 38.487 0.206 0.000 1.064 171 N HN 0.251 nan 8.380 nan 0.000 0.518 172 Y N 1.179 121.580 120.300 0.168 0.000 2.224 172 Y HA 0.146 4.696 4.550 -0.000 0.000 0.289 172 Y C 1.683 177.722 175.900 0.231 0.000 1.146 172 Y CA 1.077 59.330 58.100 0.256 0.000 1.182 172 Y CB -0.216 38.439 38.460 0.325 0.000 0.983 172 Y HN -0.116 nan 8.280 nan 0.000 0.524 173 K N 0.569 120.637 120.400 -0.553 0.000 2.097 173 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 173 K C 2.159 178.683 176.600 -0.127 0.000 1.050 173 K CA 1.617 57.638 56.287 -0.443 0.000 0.938 173 K CB -0.218 31.994 32.500 -0.479 0.000 0.718 173 K HN 0.602 nan 8.250 nan 0.000 0.442 174 E N 0.396 120.551 120.200 -0.074 0.000 2.051 174 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 174 E C 1.661 178.223 176.600 -0.063 0.000 0.991 174 E CA 1.297 57.649 56.400 -0.080 0.000 0.799 174 E CB -0.129 29.498 29.700 -0.122 0.000 0.748 174 E HN 0.320 nan 8.360 nan 0.000 0.449 175 Y N 0.907 121.213 120.300 0.010 0.000 2.097 175 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 175 Y C 2.387 178.322 175.900 0.058 0.000 1.152 175 Y CA 1.590 59.718 58.100 0.046 0.000 1.136 175 Y CB -0.291 38.225 38.460 0.094 0.000 0.975 175 Y HN 0.078 nan 8.280 nan 0.000 0.498 176 L N -1.067 120.288 121.223 0.219 0.000 2.131 176 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 176 L C 2.524 179.450 176.870 0.094 0.000 1.092 176 L CA 1.199 56.136 54.840 0.162 0.000 0.759 176 L CB -1.063 41.082 42.059 0.143 0.000 0.903 176 L HN 0.346 nan 8.230 nan 0.000 0.435 177 G N 0.052 108.878 108.800 0.043 0.000 2.625 177 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 177 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 177 G C 0.831 175.746 174.900 0.027 0.000 1.132 177 G CA -0.151 44.961 45.100 0.019 0.000 0.782 177 G HN 0.142 nan 8.290 nan 0.000 0.538 178 L N 1.269 122.518 121.223 0.043 0.000 2.416 178 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 178 L C -0.719 176.201 176.870 0.083 0.000 1.161 178 L CA -1.449 53.421 54.840 0.051 0.000 0.845 178 L CB 1.277 43.374 42.059 0.064 0.000 1.119 178 L HN -0.006 nan 8.230 nan 0.000 0.464 179 P HA -0.111 nan 4.420 nan 0.000 0.223 179 P C 0.440 177.811 177.300 0.118 0.000 1.151 179 P CA 1.002 64.152 63.100 0.083 0.000 0.787 179 P CB 0.046 31.786 31.700 0.066 0.000 0.788 180 N N -0.429 118.372 118.700 0.168 0.000 2.270 180 N HA 0.040 4.780 4.740 -0.000 0.000 0.198 180 N C -0.182 175.506 175.510 0.297 0.000 1.117 180 N CA -0.181 53.015 53.050 0.244 0.000 0.845 180 N CB -0.395 38.307 38.487 0.359 0.000 0.980 180 N HN -0.056 nan 8.380 nan 0.000 0.486 181 V N 2.338 122.392 119.914 0.234 0.000 2.370 181 V HA 0.272 4.392 4.120 -0.000 0.000 0.279 181 V C 1.415 177.614 176.094 0.175 0.000 1.029 181 V CA -0.799 61.649 62.300 0.246 0.000 0.870 181 V CB 1.317 33.290 31.823 0.250 0.000 0.984 181 V HN 0.255 nan 8.190 nan 0.000 0.451 182 I N 1.861 122.524 120.570 0.155 0.000 3.854 182 I HA 0.354 4.524 4.170 -0.000 0.000 0.312 182 I C 0.701 176.883 176.117 0.109 0.000 1.273 182 I CA 0.043 61.407 61.300 0.108 0.000 1.298 182 I CB 0.363 38.405 38.000 0.070 0.000 1.071 182 I HN 0.660 nan 8.210 nan 0.000 0.428 183 C N 0.259 119.636 119.300 0.129 0.000 3.249 183 C HA 0.908 5.368 4.460 -0.000 0.000 0.350 183 C C -0.753 174.318 174.990 0.134 0.000 1.431 183 C CA -0.318 58.770 59.018 0.118 0.000 1.209 183 C CB 1.009 28.788 27.740 0.066 0.000 1.546 183 C HN 0.531 nan 8.230 nan 0.000 0.450 184 A N -0.074 122.813 122.820 0.113 0.000 2.549 184 A HA 0.920 5.240 4.320 -0.000 0.000 0.297 184 A C -0.325 177.284 177.584 0.042 0.000 1.061 184 A CA 0.324 52.420 52.037 0.099 0.000 0.690 184 A CB 1.062 20.155 19.000 0.156 0.000 1.287 184 A HN 2.575 nan 8.150 nan 0.000 0.402 185 G N -0.126 108.696 108.800 0.036 0.000 2.338 185 G HA2 0.615 4.575 3.960 -0.000 0.000 0.298 185 G HA3 0.615 4.575 3.960 -0.000 0.000 0.298 185 G C 0.066 174.964 174.900 -0.004 0.000 1.140 185 G CA 0.176 45.279 45.100 0.006 0.000 0.860 185 G HN 1.415 nan 8.290 nan 0.000 0.470 186 G N -0.138 108.586 108.800 -0.125 0.000 2.659 186 G HA2 0.456 4.416 3.960 -0.000 0.000 0.296 186 G HA3 0.456 4.416 3.960 -0.000 0.000 0.296 186 G C 0.274 175.045 174.900 -0.216 0.000 1.369 186 G CA -0.222 44.788 45.100 -0.149 0.000 0.937 186 G HN 0.500 nan 8.290 nan 0.000 0.485 187 S N -0.377 115.325 115.700 0.003 0.000 2.503 187 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 187 S C 1.524 176.150 174.600 0.044 0.000 1.003 187 S CA 0.572 58.791 58.200 0.031 0.000 0.910 187 S CB -0.131 63.143 63.200 0.124 0.000 0.790 187 S HN 0.770 nan 8.310 nan 0.000 0.514 188 W N 0.906 122.190 121.300 -0.026 0.000 2.800 188 W HA 0.260 4.920 4.660 -0.000 0.000 0.249 188 W C 0.690 177.192 176.519 -0.029 0.000 1.294 188 W CA 0.061 57.391 57.345 -0.026 0.000 1.402 188 W CB -0.515 28.928 29.460 -0.029 0.000 1.126 188 W HN 0.052 nan 8.180 nan 0.000 0.652 189 L N 1.446 122.434 121.223 -0.392 0.000 2.313 189 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 189 L C 1.852 178.661 176.870 -0.103 0.000 1.119 189 L CA 1.929 56.596 54.840 -0.289 0.000 0.809 189 L CB -0.930 40.872 42.059 -0.428 0.000 0.933 189 L HN 0.259 nan 8.230 nan 0.000 0.449 190 T N -4.602 109.908 114.554 -0.074 0.000 3.380 190 T HA 0.264 4.614 4.350 -0.000 0.000 0.289 190 T C 0.301 175.004 174.700 0.005 0.000 1.012 190 T CA -0.558 61.534 62.100 -0.014 0.000 0.944 190 T CB -0.379 68.482 68.868 -0.012 0.000 1.172 190 T HN 0.087 nan 8.240 nan 0.000 0.502 191 E N 1.381 121.590 120.200 0.016 0.000 2.534 191 E HA 0.001 4.350 4.350 -0.000 0.000 0.264 191 E C 1.072 177.669 176.600 -0.004 0.000 0.981 191 E CA 0.093 56.506 56.400 0.022 0.000 0.948 191 E CB 0.608 30.330 29.700 0.037 0.000 0.934 191 E HN 0.328 nan 8.360 nan 0.000 0.459 192 S N 2.916 118.618 115.700 0.004 0.000 2.372 192 S HA -0.301 4.169 4.470 -0.000 0.000 0.227 192 S C 1.808 176.384 174.600 -0.041 0.000 1.044 192 S CA 2.097 60.294 58.200 -0.004 0.000 1.050 192 S CB -0.033 63.173 63.200 0.010 0.000 0.901 192 S HN 0.572 nan 8.310 nan 0.000 0.447 193 K N 0.341 120.713 120.400 -0.047 0.000 2.063 193 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 193 K C 2.186 178.698 176.600 -0.148 0.000 1.048 193 K CA 1.619 57.860 56.287 -0.077 0.000 0.928 193 K CB -0.328 32.137 32.500 -0.058 0.000 0.713 193 K HN 0.458 nan 8.250 nan 0.000 0.442 194 L N 0.992 122.122 121.223 -0.154 0.000 2.012 194 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 194 L C 2.462 179.068 176.870 -0.439 0.000 1.073 194 L CA 1.199 55.886 54.840 -0.255 0.000 0.748 194 L CB -0.617 41.341 42.059 -0.168 0.000 0.891 194 L HN 0.232 nan 8.230 nan 0.000 0.431 195 L N -0.320 120.729 121.223 -0.290 0.000 2.005 195 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 195 L C 2.559 179.080 176.870 -0.582 0.000 1.072 195 L CA 1.340 55.982 54.840 -0.330 0.000 0.744 195 L CB -0.609 41.448 42.059 -0.003 0.000 0.895 195 L HN 0.174 nan 8.230 nan 0.000 0.433 196 I N 0.081 120.476 120.570 -0.292 0.000 2.194 196 I HA -0.288 3.882 4.170 -0.000 0.000 0.246 196 I C 2.186 178.162 176.117 -0.235 0.000 1.093 196 I CA 1.540 62.741 61.300 -0.164 0.000 1.355 196 I CB -0.367 37.608 38.000 -0.042 0.000 1.046 196 I HN 0.332 nan 8.210 nan 0.000 0.413 197 E N 0.566 120.589 120.200 -0.295 0.000 2.502 197 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 197 E C 1.220 177.563 176.600 -0.428 0.000 1.062 197 E CA 0.462 56.694 56.400 -0.279 0.000 0.867 197 E CB 0.130 29.688 29.700 -0.236 0.000 0.888 197 E HN 0.597 nan 8.360 nan 0.000 0.510 198 G N 3.094 111.442 108.800 -0.753 0.000 2.273 198 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 198 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 198 G C -0.120 173.899 174.900 -1.467 0.000 1.047 198 G CA 0.460 44.858 45.100 -1.170 0.000 0.869 198 G HN 0.246 nan 8.290 nan 0.000 0.502 199 D N -0.351 119.338 120.400 -1.184 0.000 2.741 199 D HA 0.284 4.924 4.640 -0.000 0.000 0.233 199 D C 1.410 177.369 176.300 -0.569 0.000 1.160 199 D CA -0.875 52.732 54.000 -0.656 0.000 1.003 199 D CB -0.493 40.080 40.800 -0.378 0.000 1.064 199 D HN 0.578 nan 8.370 nan 0.000 0.503 200 W N 0.924 122.197 121.300 -0.045 0.000 2.363 200 W HA -0.123 4.537 4.660 -0.000 0.000 0.296 200 W C 1.992 178.492 176.519 -0.031 0.000 1.212 200 W CA -0.239 57.082 57.345 -0.040 0.000 1.260 200 W CB -0.294 29.147 29.460 -0.033 0.000 1.131 200 W HN 0.183 nan 8.180 nan 0.000 0.530 201 N N 0.832 119.591 118.700 0.098 0.000 2.137 201 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 201 N C 1.531 177.058 175.510 0.029 0.000 1.017 201 N CA 1.932 55.016 53.050 0.056 0.000 0.859 201 N CB -0.590 37.914 38.487 0.028 0.000 1.002 201 N HN 0.244 nan 8.380 nan 0.000 0.428 202 E N 0.793 120.986 120.200 -0.011 0.000 2.112 202 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 202 E C 1.876 178.484 176.600 0.013 0.000 0.979 202 E CA 0.377 56.770 56.400 -0.011 0.000 0.814 202 E CB -0.122 29.548 29.700 -0.049 0.000 0.762 202 E HN 0.013 nan 8.360 nan 0.000 0.460 203 V N 0.458 120.389 119.914 0.028 0.000 2.287 203 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 203 V C 2.303 178.424 176.094 0.045 0.000 1.053 203 V CA 2.284 64.621 62.300 0.062 0.000 1.027 203 V CB -0.965 30.964 31.823 0.177 0.000 0.646 203 V HN 0.372 nan 8.190 nan 0.000 0.447 204 T N -0.341 114.252 114.554 0.065 0.000 2.720 204 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 204 T C 2.024 176.739 174.700 0.025 0.000 1.037 204 T CA 1.904 64.026 62.100 0.036 0.000 1.144 204 T CB -0.314 68.582 68.868 0.047 0.000 0.864 204 T HN 0.460 nan 8.240 nan 0.000 0.444 205 R N 0.974 121.494 120.500 0.034 0.000 2.083 205 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 205 R C 2.483 178.812 176.300 0.049 0.000 1.137 205 R CA 1.449 57.572 56.100 0.038 0.000 0.951 205 R CB -0.133 30.189 30.300 0.036 0.000 0.851 205 R HN 0.310 nan 8.270 nan 0.000 0.434 206 R N -0.216 120.314 120.500 0.050 0.000 2.120 206 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 206 R C 2.310 178.625 176.300 0.025 0.000 1.123 206 R CA 1.282 57.428 56.100 0.077 0.000 0.975 206 R CB -0.216 30.133 30.300 0.081 0.000 0.866 206 R HN 0.319 nan 8.270 nan 0.000 0.446 207 A N 0.815 123.620 122.820 -0.024 0.000 1.897 207 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 207 A C 2.159 179.735 177.584 -0.013 0.000 1.181 207 A CA 1.628 53.628 52.037 -0.062 0.000 0.620 207 A CB -0.548 18.402 19.000 -0.083 0.000 0.821 207 A HN 0.400 nan 8.150 nan 0.000 0.443 208 S N 0.064 115.770 115.700 0.010 0.000 2.442 208 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 208 S C 1.453 176.089 174.600 0.059 0.000 1.007 208 S CA 1.526 59.743 58.200 0.029 0.000 0.965 208 S CB -0.461 62.756 63.200 0.028 0.000 0.773 208 S HN 0.657 nan 8.310 nan 0.000 0.504 209 E N 0.237 120.485 120.200 0.080 0.000 2.358 209 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 209 E C -0.005 176.698 176.600 0.172 0.000 1.010 209 E CA -0.058 56.415 56.400 0.122 0.000 0.856 209 E CB 0.022 29.808 29.700 0.142 0.000 0.795 209 E HN 0.495 nan 8.360 nan 0.000 0.504 210 I N 2.489 123.141 120.570 0.136 0.000 2.648 210 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 210 I C 0.675 176.917 176.117 0.207 0.000 1.153 210 I CA 0.080 61.486 61.300 0.175 0.000 1.426 210 I CB 0.329 38.339 38.000 0.017 0.000 1.381 210 I HN -0.179 nan 8.210 nan 0.000 0.571 211 V N 4.343 124.442 119.914 0.309 0.000 2.617 211 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 211 V C 0.347 176.547 176.094 0.176 0.000 1.048 211 V CA -1.166 61.254 62.300 0.199 0.000 0.964 211 V CB 0.962 32.882 31.823 0.161 0.000 1.004 211 V HN 0.671 nan 8.190 nan 0.000 0.466 212 K N 2.085 122.557 120.400 0.120 0.000 2.336 212 K HA 0.157 4.477 4.320 -0.000 0.000 0.262 212 K C 0.711 177.370 176.600 0.098 0.000 0.992 212 K CA -0.394 55.954 56.287 0.103 0.000 0.927 212 K CB 0.458 33.004 32.500 0.077 0.000 0.956 212 K HN 0.615 nan 8.250 nan 0.000 0.495 213 L N 2.458 123.737 121.223 0.092 0.000 2.079 213 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 213 L C 2.059 178.964 176.870 0.058 0.000 1.081 213 L CA 1.986 56.875 54.840 0.082 0.000 0.752 213 L CB -0.679 41.427 42.059 0.079 0.000 0.896 213 L HN 0.832 nan 8.230 nan 0.000 0.433 214 S N -2.368 113.363 115.700 0.052 0.000 2.603 214 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 214 S C 0.762 175.383 174.600 0.035 0.000 0.972 214 S CA 0.728 58.952 58.200 0.039 0.000 0.935 214 S CB -0.387 62.834 63.200 0.036 0.000 0.769 214 S HN 0.464 nan 8.310 nan 0.000 0.536 215 D N 1.242 121.667 120.400 0.041 0.000 2.538 215 D HA 0.349 4.989 4.640 -0.000 0.000 0.231 215 D C 0.371 176.685 176.300 0.024 0.000 1.229 215 D CA -0.395 53.626 54.000 0.035 0.000 0.828 215 D CB 0.177 41.005 40.800 0.047 0.000 1.035 215 D HN 0.621 nan 8.370 nan 0.000 0.495 216 I N 0.000 120.578 120.570 0.014 0.000 2.984 216 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 216 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 216 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494