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 3ns2_1_B DATA FIRST_RESID 8 DATA SEQUENCE KGLTDEEQKT LEPVIKTYHQ FEPDPTTCTS LITQRIHAPA SVVWPLIRRF DATA SEQUENCE DNPERYKHFV KRCRLISGDG DVGSVREVTV ISGLPASTST ERLEFVDDDH DATA SEQUENCE RVLSFRVVGG EHRLKNYKSV TSVNEFLNQD SGKVYTVVLE SYTVDIPEGN DATA SEQUENCE TEEDTKMFVD TVVKLNLQKL GVAATSAPM 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.599 176.600 -0.002 0.000 0.988 8 K CA 0.000 56.290 56.287 0.004 0.000 0.838 8 K CB 0.000 32.507 32.500 0.012 0.000 1.064 9 G N 1.980 110.778 108.800 -0.004 0.000 3.374 9 G HA2 0.422 4.378 3.960 -0.006 0.000 0.252 9 G HA3 0.422 4.378 3.960 -0.006 0.000 0.252 9 G C 0.439 175.323 174.900 -0.027 0.000 1.326 9 G CA -0.057 45.035 45.100 -0.012 0.000 1.133 9 G HN 0.392 nan 8.290 nan 0.000 0.528 10 L N 1.370 122.577 121.223 -0.026 0.000 2.417 10 L HA 0.273 4.610 4.340 -0.006 0.000 0.268 10 L C 1.452 178.300 176.870 -0.036 0.000 1.158 10 L CA -0.623 54.191 54.840 -0.043 0.000 0.819 10 L CB 0.878 42.917 42.059 -0.033 0.000 1.112 10 L HN 0.222 nan 8.230 nan 0.000 0.458 11 T N -2.696 111.828 114.554 -0.051 0.000 2.766 11 T HA 0.048 4.394 4.350 -0.006 0.000 0.295 11 T C 0.762 175.457 174.700 -0.009 0.000 1.024 11 T CA -0.732 61.350 62.100 -0.030 0.000 1.018 11 T CB 0.915 69.764 68.868 -0.032 0.000 1.002 11 T HN 0.511 nan 8.240 nan 0.000 0.532 12 D N 0.070 120.472 120.400 0.003 0.000 2.117 12 D HA -0.086 4.550 4.640 -0.006 0.000 0.197 12 D C 1.917 178.236 176.300 0.031 0.000 0.987 12 D CA 1.354 55.363 54.000 0.015 0.000 0.829 12 D CB -0.305 40.504 40.800 0.015 0.000 0.961 12 D HN 0.790 nan 8.370 nan 0.000 0.460 13 E N 1.368 121.591 120.200 0.038 0.000 2.077 13 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 13 E C 1.794 178.459 176.600 0.109 0.000 0.989 13 E CA 1.208 57.651 56.400 0.071 0.000 0.800 13 E CB -0.090 29.659 29.700 0.081 0.000 0.746 13 E HN 0.300 nan 8.360 nan 0.000 0.452 14 E N -0.015 120.217 120.200 0.053 0.000 2.085 14 E HA -0.237 4.109 4.350 -0.006 0.000 0.194 14 E C 2.278 178.947 176.600 0.116 0.000 0.994 14 E CA 1.397 57.819 56.400 0.037 0.000 0.801 14 E CB -0.128 29.442 29.700 -0.216 0.000 0.743 14 E HN 0.402 nan 8.360 nan 0.000 0.453 15 Q N 0.630 120.465 119.800 0.058 0.000 2.050 15 Q HA -0.198 4.138 4.340 -0.006 0.000 0.202 15 Q C 2.171 178.213 176.000 0.070 0.000 0.980 15 Q CA 1.323 57.159 55.803 0.055 0.000 0.840 15 Q CB -0.127 28.628 28.738 0.028 0.000 0.898 15 Q HN 0.090 nan 8.270 nan 0.000 0.424 16 K N 0.073 120.515 120.400 0.070 0.000 2.057 16 K HA -0.133 4.183 4.320 -0.006 0.000 0.207 16 K C 1.950 178.598 176.600 0.079 0.000 1.049 16 K CA 1.649 57.974 56.287 0.063 0.000 0.931 16 K CB 0.052 32.585 32.500 0.054 0.000 0.714 16 K HN 0.116 nan 8.250 nan 0.000 0.440 17 T N 1.305 115.935 114.554 0.126 0.000 2.821 17 T HA -0.059 4.287 4.350 -0.006 0.000 0.267 17 T C 1.549 176.317 174.700 0.114 0.000 1.046 17 T CA 1.003 63.179 62.100 0.126 0.000 1.139 17 T CB 0.017 69.018 68.868 0.222 0.000 0.871 17 T HN 0.175 nan 8.240 nan 0.000 0.454 18 L N 0.608 121.925 121.223 0.157 0.000 2.558 18 L HA 0.188 4.524 4.340 -0.006 0.000 0.225 18 L C 2.517 179.442 176.870 0.091 0.000 1.128 18 L CA 0.325 55.249 54.840 0.139 0.000 0.868 18 L CB -0.343 41.818 42.059 0.170 0.000 1.006 18 L HN 0.304 nan 8.230 nan 0.000 0.454 19 E N 1.653 121.893 120.200 0.066 0.000 2.049 19 E HA -0.222 4.125 4.350 -0.006 0.000 0.198 19 E C -0.640 175.979 176.600 0.031 0.000 1.007 19 E CA 1.686 58.111 56.400 0.040 0.000 0.809 19 E CB -0.501 29.215 29.700 0.026 0.000 0.749 19 E HN 0.290 nan 8.360 nan 0.000 0.450 20 P HA -0.089 nan 4.420 nan 0.000 0.221 20 P C 1.488 178.796 177.300 0.014 0.000 1.150 20 P CA 0.848 63.948 63.100 -0.000 0.000 0.800 20 P CB 0.076 31.774 31.700 -0.003 0.000 0.787 21 V N 0.360 120.331 119.914 0.096 0.000 2.323 21 V HA -0.192 3.924 4.120 -0.006 0.000 0.244 21 V C 2.676 178.931 176.094 0.269 0.000 1.041 21 V CA 1.424 63.858 62.300 0.224 0.000 1.025 21 V CB -1.016 30.955 31.823 0.246 0.000 0.656 21 V HN -0.022 nan 8.190 nan 0.000 0.451 22 I N -0.119 120.568 120.570 0.195 0.000 2.163 22 I HA -0.255 3.911 4.170 -0.006 0.000 0.243 22 I C 2.270 178.437 176.117 0.082 0.000 1.085 22 I CA 1.697 63.106 61.300 0.181 0.000 1.347 22 I CB -0.362 37.676 38.000 0.063 0.000 1.044 22 I HN 0.247 nan 8.210 nan 0.000 0.408 23 K N -0.240 120.162 120.400 0.004 0.000 2.487 23 K HA 0.034 4.350 4.320 -0.006 0.000 0.192 23 K C 1.521 178.029 176.600 -0.153 0.000 1.027 23 K CA 0.677 56.926 56.287 -0.063 0.000 1.054 23 K CB 0.122 32.590 32.500 -0.054 0.000 0.824 23 K HN 0.326 nan 8.250 nan 0.000 0.510 24 T N -0.746 113.672 114.554 -0.227 0.000 3.056 24 T HA 0.046 4.393 4.350 -0.006 0.000 0.241 24 T C 0.897 175.223 174.700 -0.623 0.000 1.006 24 T CA 0.646 62.447 62.100 -0.498 0.000 1.115 24 T CB 0.043 68.438 68.868 -0.789 0.000 0.939 24 T HN 0.140 nan 8.240 nan 0.000 0.462 25 Y N -0.387 119.774 120.300 -0.232 0.000 2.535 25 Y HA 0.341 4.888 4.550 -0.005 0.000 0.264 25 Y C 2.284 177.869 175.900 -0.525 0.000 1.087 25 Y CA -0.050 57.801 58.100 -0.416 0.000 1.285 25 Y CB 0.245 38.423 38.460 -0.470 0.000 1.200 25 Y HN 0.275 nan 8.280 nan 0.000 0.514 26 H N -0.467 118.542 119.070 -0.101 0.000 2.639 26 H HA 0.234 4.786 4.556 -0.006 0.000 0.267 26 H C -0.011 175.136 175.328 -0.302 0.000 0.958 26 H CA 0.298 56.252 56.048 -0.156 0.000 1.221 26 H CB 0.548 30.298 29.762 -0.021 0.000 1.446 26 H HN 0.301 nan 8.280 nan 0.000 0.512 27 Q N 0.934 120.626 119.800 -0.180 0.000 2.294 27 Q HA 0.229 4.566 4.340 -0.006 0.000 0.257 27 Q C -0.948 174.880 176.000 -0.286 0.000 0.955 27 Q CA -0.235 55.479 55.803 -0.149 0.000 0.936 27 Q CB 1.065 29.758 28.738 -0.075 0.000 1.188 27 Q HN 0.051 nan 8.270 nan 0.000 0.420 28 F N 0.942 120.854 119.950 -0.062 0.000 2.403 28 F HA 0.195 4.718 4.527 -0.006 0.000 0.326 28 F C 0.895 176.657 175.800 -0.063 0.000 1.081 28 F CA -0.727 57.229 58.000 -0.073 0.000 1.041 28 F CB 0.959 39.904 39.000 -0.092 0.000 1.234 28 F HN 0.384 nan 8.300 nan 0.000 0.503 29 E N 2.449 122.736 120.200 0.144 0.000 2.360 29 E HA 0.176 4.522 4.350 -0.006 0.000 0.269 29 E C -2.211 174.422 176.600 0.055 0.000 1.022 29 E CA -1.719 54.719 56.400 0.064 0.000 0.887 29 E CB 0.101 29.825 29.700 0.040 0.000 0.990 29 E HN 0.211 nan 8.360 nan 0.000 0.426 30 P HA 0.063 nan 4.420 nan 0.000 0.269 30 P C -0.902 176.405 177.300 0.011 0.000 1.209 30 P CA 0.226 63.334 63.100 0.015 0.000 0.776 30 P CB 0.552 32.256 31.700 0.007 0.000 0.876 31 D N 2.037 122.441 120.400 0.006 0.000 2.937 31 D HA 0.178 4.814 4.640 -0.006 0.000 0.215 31 D C -2.301 174.003 176.300 0.006 0.000 1.274 31 D CA -1.876 52.127 54.000 0.006 0.000 0.869 31 D CB 1.763 42.566 40.800 0.006 0.000 1.675 31 D HN -0.041 nan 8.370 nan 0.000 0.538 32 P HA -0.052 nan 4.420 nan 0.000 0.221 32 P C 1.110 178.417 177.300 0.012 0.000 1.145 32 P CA 1.325 64.430 63.100 0.009 0.000 0.795 32 P CB 0.194 31.899 31.700 0.008 0.000 0.775 33 T N -5.499 109.062 114.554 0.011 0.000 3.081 33 T HA 0.095 4.442 4.350 -0.006 0.000 0.250 33 T C 0.723 175.433 174.700 0.017 0.000 1.100 33 T CA 0.224 62.333 62.100 0.015 0.000 1.038 33 T CB -0.816 68.060 68.868 0.014 0.000 0.962 33 T HN 0.157 nan 8.240 nan 0.000 0.516 34 T N 0.228 114.788 114.554 0.010 0.000 2.930 34 T HA 0.662 5.008 4.350 -0.006 0.000 0.290 34 T C -0.145 174.562 174.700 0.010 0.000 1.052 34 T CA -0.751 61.352 62.100 0.006 0.000 1.017 34 T CB 1.454 70.309 68.868 -0.023 0.000 1.137 34 T HN 0.591 nan 8.240 nan 0.000 0.511 35 C N 0.331 119.645 119.300 0.025 0.000 2.563 35 C HA 0.933 5.390 4.460 -0.006 0.000 0.314 35 C C 0.011 174.967 174.990 -0.056 0.000 1.199 35 C CA -0.549 58.481 59.018 0.020 0.000 1.564 35 C CB 0.638 28.428 27.740 0.083 0.000 2.173 35 C HN 1.172 nan 8.230 nan 0.000 0.485 36 T N 1.252 115.712 114.554 -0.157 0.000 2.900 36 T HA 0.790 5.136 4.350 -0.006 0.000 0.295 36 T C -0.831 173.614 174.700 -0.424 0.000 1.044 36 T CA 0.030 61.915 62.100 -0.358 0.000 0.995 36 T CB 1.689 70.456 68.868 -0.168 0.000 1.072 36 T HN 1.301 nan 8.240 nan 0.000 0.473 37 S N 2.167 117.432 115.700 -0.724 0.000 2.570 37 S HA 0.744 5.211 4.470 -0.006 0.000 0.270 37 S C -2.161 172.256 174.600 -0.306 0.000 1.149 37 S CA -0.652 57.264 58.200 -0.473 0.000 0.837 37 S CB 1.497 64.423 63.200 -0.457 0.000 1.124 37 S HN 0.774 nan 8.310 nan 0.000 0.465 38 L N 4.293 125.451 121.223 -0.109 0.000 2.356 38 L HA 0.724 5.061 4.340 -0.006 0.000 0.277 38 L C -1.513 175.364 176.870 0.011 0.000 0.996 38 L CA -0.416 54.400 54.840 -0.039 0.000 0.822 38 L CB 1.257 43.283 42.059 -0.055 0.000 1.256 38 L HN 0.585 nan 8.230 nan 0.000 0.413 39 I N 3.597 124.203 120.570 0.059 0.000 2.493 39 I HA 0.559 4.725 4.170 -0.006 0.000 0.298 39 I C 0.234 176.382 176.117 0.051 0.000 0.998 39 I CA -0.302 61.048 61.300 0.083 0.000 1.137 39 I CB 1.923 40.014 38.000 0.152 0.000 1.310 39 I HN 0.740 nan 8.210 nan 0.000 0.445 40 T N 2.497 117.076 114.554 0.042 0.000 2.908 40 T HA 0.738 5.085 4.350 -0.006 0.000 0.290 40 T C -0.742 173.982 174.700 0.041 0.000 1.034 40 T CA -0.764 61.354 62.100 0.030 0.000 1.010 40 T CB 2.687 71.560 68.868 0.009 0.000 1.068 40 T HN 0.448 nan 8.240 nan 0.000 0.481 41 Q N 0.820 120.644 119.800 0.040 0.000 2.263 41 Q HA 0.413 4.749 4.340 -0.006 0.000 0.262 41 Q C -1.235 174.775 176.000 0.016 0.000 0.984 41 Q CA -0.460 55.362 55.803 0.033 0.000 0.813 41 Q CB 1.936 30.705 28.738 0.051 0.000 1.299 41 Q HN 0.805 nan 8.270 nan 0.000 0.428 42 R N 4.194 124.681 120.500 -0.021 0.000 2.308 42 R HA 0.597 4.933 4.340 -0.006 0.000 0.305 42 R C -0.806 175.417 176.300 -0.129 0.000 1.053 42 R CA -0.183 55.873 56.100 -0.073 0.000 0.957 42 R CB 0.555 30.757 30.300 -0.163 0.000 1.022 42 R HN 0.738 nan 8.270 nan 0.000 0.461 43 I N 4.153 124.654 120.570 -0.115 0.000 2.466 43 I HA 0.187 4.354 4.170 -0.006 0.000 0.289 43 I C -0.152 175.886 176.117 -0.131 0.000 1.026 43 I CA -0.851 60.394 61.300 -0.092 0.000 1.078 43 I CB 1.922 39.926 38.000 0.007 0.000 1.249 43 I HN 0.575 nan 8.210 nan 0.000 0.429 44 H N 6.071 125.195 119.070 0.090 0.000 2.799 44 H HA 0.580 5.132 4.556 -0.007 0.000 0.225 44 H C -0.201 175.184 175.328 0.095 0.000 1.904 44 H CA -0.080 56.029 56.048 0.102 0.000 1.344 44 H CB 0.107 29.893 29.762 0.040 0.000 1.744 44 H HN 0.670 nan 8.280 nan 0.000 0.542 45 A N 2.383 125.298 122.820 0.158 0.000 2.606 45 A HA 0.555 4.871 4.320 -0.006 0.000 0.293 45 A C -2.896 174.749 177.584 0.103 0.000 1.082 45 A CA -1.726 50.382 52.037 0.117 0.000 0.685 45 A CB 1.684 20.733 19.000 0.083 0.000 1.284 45 A HN 0.069 nan 8.150 nan 0.000 0.408 46 P HA 0.359 nan 4.420 nan 0.000 0.272 46 P C 0.853 178.186 177.300 0.054 0.000 1.223 46 P CA 0.463 63.599 63.100 0.059 0.000 0.784 46 P CB 0.976 32.704 31.700 0.047 0.000 0.923 47 A N 1.872 124.712 122.820 0.034 0.000 2.024 47 A HA -0.155 4.161 4.320 -0.006 0.000 0.220 47 A C 1.997 179.635 177.584 0.090 0.000 1.164 47 A CA 1.847 53.911 52.037 0.046 0.000 0.643 47 A CB -1.517 17.473 19.000 -0.017 0.000 0.806 47 A HN 0.520 nan 8.150 nan 0.000 0.451 48 S N -0.827 114.912 115.700 0.066 0.000 2.515 48 S HA -0.012 4.455 4.470 -0.006 0.000 0.231 48 S C 1.563 176.224 174.600 0.101 0.000 0.987 48 S CA 1.099 59.356 58.200 0.095 0.000 0.936 48 S CB -0.021 63.211 63.200 0.054 0.000 0.766 48 S HN 0.375 nan 8.310 nan 0.000 0.528 49 V N 0.359 120.321 119.914 0.080 0.000 2.685 49 V HA 0.032 4.148 4.120 -0.006 0.000 0.244 49 V C 2.132 178.259 176.094 0.056 0.000 1.054 49 V CA 0.740 63.075 62.300 0.059 0.000 1.076 49 V CB -0.223 31.628 31.823 0.047 0.000 0.725 49 V HN 0.311 nan 8.190 nan 0.000 0.467 50 V N -0.203 119.756 119.914 0.075 0.000 2.379 50 V HA -0.250 3.866 4.120 -0.006 0.000 0.245 50 V C 2.117 178.267 176.094 0.094 0.000 1.044 50 V CA 2.256 64.590 62.300 0.057 0.000 1.036 50 V CB -0.691 31.172 31.823 0.067 0.000 0.664 50 V HN 0.789 nan 8.190 nan 0.000 0.453 51 W N 2.063 123.342 121.300 -0.034 0.000 2.338 51 W HA -0.136 4.522 4.660 -0.004 0.000 0.304 51 W C -0.644 175.866 176.519 -0.016 0.000 1.212 51 W CA 1.674 59.004 57.345 -0.026 0.000 1.264 51 W CB -1.401 28.047 29.460 -0.020 0.000 1.142 51 W HN 0.349 nan 8.180 nan 0.000 0.512 52 P HA -0.196 nan 4.420 nan 0.000 0.218 52 P C 1.861 179.017 177.300 -0.240 0.000 1.148 52 P CA 1.854 64.788 63.100 -0.276 0.000 0.822 52 P CB -0.417 31.228 31.700 -0.091 0.000 0.784 53 L N -1.655 119.471 121.223 -0.162 0.000 2.083 53 L HA -0.150 4.187 4.340 -0.006 0.000 0.209 53 L C 2.316 179.113 176.870 -0.123 0.000 1.083 53 L CA 1.373 56.140 54.840 -0.121 0.000 0.752 53 L CB -0.648 41.325 42.059 -0.145 0.000 0.899 53 L HN -0.049 nan 8.230 nan 0.000 0.433 54 I N -0.874 119.555 120.570 -0.234 0.000 2.480 54 I HA -0.170 3.996 4.170 -0.006 0.000 0.251 54 I C 2.650 178.607 176.117 -0.267 0.000 1.124 54 I CA 0.479 61.686 61.300 -0.155 0.000 1.444 54 I CB -0.071 37.864 38.000 -0.108 0.000 1.098 54 I HN 0.134 nan 8.210 nan 0.000 0.428 55 R N 1.682 121.786 120.500 -0.659 0.000 2.148 55 R HA -0.081 4.255 4.340 -0.006 0.000 0.223 55 R C 1.229 177.373 176.300 -0.260 0.000 1.088 55 R CA 0.726 56.404 56.100 -0.704 0.000 0.985 55 R CB -0.345 29.238 30.300 -1.194 0.000 0.880 55 R HN -0.024 nan 8.270 nan 0.000 0.451 56 R N 0.847 121.239 120.500 -0.179 0.000 2.609 56 R HA 0.006 4.343 4.340 -0.006 0.000 0.271 56 R C 0.293 176.596 176.300 0.006 0.000 1.403 56 R CA -0.057 56.004 56.100 -0.066 0.000 1.138 56 R CB -1.199 29.060 30.300 -0.069 0.000 1.142 56 R HN 0.186 nan 8.270 nan 0.000 0.559 57 F N 2.136 122.017 119.950 -0.116 0.000 2.269 57 F HA -0.168 4.357 4.527 -0.003 0.000 0.301 57 F C 1.417 177.151 175.800 -0.110 0.000 1.082 57 F CA 1.989 59.924 58.000 -0.109 0.000 1.360 57 F CB 0.212 39.161 39.000 -0.084 0.000 1.041 57 F HN 0.650 nan 8.300 nan 0.000 0.512 58 D N -1.453 118.891 120.400 -0.093 0.000 2.328 58 D HA -0.083 4.553 4.640 -0.006 0.000 0.226 58 D C 0.369 176.567 176.300 -0.170 0.000 1.066 58 D CA 0.261 54.163 54.000 -0.164 0.000 0.861 58 D CB -1.238 39.527 40.800 -0.059 0.000 0.912 58 D HN 0.443 nan 8.370 nan 0.000 0.521 59 N N 0.456 119.059 118.700 -0.161 0.000 2.610 59 N HA 0.119 4.855 4.740 -0.006 0.000 0.307 59 N C -1.900 173.517 175.510 -0.156 0.000 1.813 59 N CA -1.236 51.734 53.050 -0.133 0.000 0.901 59 N CB 1.035 39.478 38.487 -0.074 0.000 1.354 59 N HN -0.061 nan 8.380 nan 0.000 0.491 60 P HA -0.138 nan 4.420 nan 0.000 0.223 60 P C 1.083 178.136 177.300 -0.413 0.000 1.151 60 P CA 0.976 63.844 63.100 -0.386 0.000 0.787 60 P CB 0.177 31.594 31.700 -0.472 0.000 0.788 61 E N 0.903 120.940 120.200 -0.272 0.000 2.333 61 E HA -0.203 4.143 4.350 -0.006 0.000 0.198 61 E C 1.956 178.441 176.600 -0.191 0.000 1.007 61 E CA 0.696 56.957 56.400 -0.231 0.000 0.845 61 E CB -0.685 28.919 29.700 -0.161 0.000 0.766 61 E HN 0.105 nan 8.360 nan 0.000 0.507 62 R N 0.996 121.419 120.500 -0.128 0.000 2.127 62 R HA -0.207 4.129 4.340 -0.006 0.000 0.238 62 R C 1.746 178.054 176.300 0.014 0.000 1.134 62 R CA 2.085 58.166 56.100 -0.031 0.000 0.975 62 R CB -0.437 29.889 30.300 0.042 0.000 0.865 62 R HN 0.577 nan 8.270 nan 0.000 0.447 63 Y N -3.413 116.795 120.300 -0.152 0.000 2.499 63 Y HA 0.497 5.044 4.550 -0.006 0.000 0.253 63 Y C -0.583 175.147 175.900 -0.284 0.000 1.105 63 Y CA -0.979 57.010 58.100 -0.186 0.000 1.240 63 Y CB 0.271 38.668 38.460 -0.104 0.000 1.289 63 Y HN -0.288 nan 8.280 nan 0.000 0.534 64 K N 2.438 122.449 120.400 -0.648 0.000 2.156 64 K HA 0.249 4.566 4.320 -0.006 0.000 0.271 64 K C -0.661 175.691 176.600 -0.413 0.000 0.995 64 K CA -0.688 55.289 56.287 -0.517 0.000 0.890 64 K CB 0.911 33.114 32.500 -0.495 0.000 1.073 64 K HN 0.239 nan 8.250 nan 0.000 0.454 65 H N 1.661 120.632 119.070 -0.166 0.000 2.546 65 H HA 0.095 4.645 4.556 -0.009 0.000 0.365 65 H C 0.501 175.715 175.328 -0.190 0.000 1.220 65 H CA 0.035 55.883 56.048 -0.332 0.000 1.386 65 H CB 0.442 29.866 29.762 -0.564 0.000 1.510 65 H HN 0.635 nan 8.280 nan 0.000 0.591 66 F N -2.041 117.945 119.950 0.061 0.000 2.825 66 F HA -0.241 4.285 4.527 -0.002 0.000 0.358 66 F C 0.351 176.127 175.800 -0.040 0.000 0.639 66 F CA 0.202 58.207 58.000 0.009 0.000 1.153 66 F CB -1.860 37.148 39.000 0.013 0.000 1.610 66 F HN 0.173 nan 8.300 nan 0.000 0.305 67 V N 1.575 121.505 119.914 0.026 0.000 2.334 67 V HA 0.130 4.246 4.120 -0.006 0.000 0.267 67 V C 1.277 177.334 176.094 -0.061 0.000 1.040 67 V CA -0.023 62.249 62.300 -0.046 0.000 0.866 67 V CB 1.471 33.212 31.823 -0.136 0.000 1.019 67 V HN 0.275 nan 8.190 nan 0.000 0.468 68 K N 4.835 125.215 120.400 -0.034 0.000 2.021 68 K HA 0.103 4.419 4.320 -0.006 0.000 0.205 68 K C 1.016 177.584 176.600 -0.053 0.000 1.047 68 K CA 0.803 57.069 56.287 -0.034 0.000 0.943 68 K CB 0.338 32.831 32.500 -0.012 0.000 0.725 68 K HN 0.573 nan 8.250 nan 0.000 0.439 69 R N -0.634 119.830 120.500 -0.060 0.000 2.740 69 R HA 0.356 4.692 4.340 -0.006 0.000 0.273 69 R C -2.125 174.121 176.300 -0.091 0.000 0.998 69 R CA -0.786 55.273 56.100 -0.067 0.000 0.900 69 R CB 2.171 32.443 30.300 -0.048 0.000 1.223 69 R HN 0.289 nan 8.270 nan 0.000 0.466 70 C N 2.990 122.229 119.300 -0.102 0.000 2.985 70 C HA 0.764 5.220 4.460 -0.006 0.000 0.332 70 C C -1.717 173.207 174.990 -0.110 0.000 1.164 70 C CA -0.515 58.425 59.018 -0.130 0.000 1.347 70 C CB 1.478 29.101 27.740 -0.196 0.000 1.764 70 C HN 1.051 nan 8.230 nan 0.000 0.489 71 R N 4.801 125.240 120.500 -0.101 0.000 2.680 71 R HA 0.645 4.982 4.340 -0.006 0.000 0.269 71 R C -1.858 174.409 176.300 -0.056 0.000 1.026 71 R CA -0.943 55.116 56.100 -0.069 0.000 0.889 71 R CB 0.847 31.121 30.300 -0.043 0.000 1.241 71 R HN 0.648 nan 8.270 nan 0.000 0.463 72 L N 3.341 124.550 121.223 -0.023 0.000 2.367 72 L HA 0.258 4.595 4.340 -0.006 0.000 0.275 72 L C 1.411 178.293 176.870 0.021 0.000 1.129 72 L CA -0.250 54.602 54.840 0.020 0.000 0.839 72 L CB 0.939 43.030 42.059 0.052 0.000 1.133 72 L HN 0.750 nan 8.230 nan 0.000 0.453 73 I N -0.519 120.072 120.570 0.034 0.000 3.968 73 I HA 0.202 4.369 4.170 -0.006 0.000 0.328 73 I C 0.480 176.621 176.117 0.040 0.000 1.290 73 I CA -0.058 61.260 61.300 0.030 0.000 1.163 73 I CB 0.540 38.556 38.000 0.028 0.000 1.024 73 I HN 0.557 nan 8.210 nan 0.000 0.413 74 S N 0.020 115.753 115.700 0.056 0.000 2.543 74 S HA 0.757 5.223 4.470 -0.006 0.000 0.274 74 S C -0.198 174.437 174.600 0.058 0.000 1.149 74 S CA -0.096 58.134 58.200 0.051 0.000 0.866 74 S CB 1.352 64.581 63.200 0.049 0.000 1.111 74 S HN 1.211 nan 8.310 nan 0.000 0.457 75 G N 1.652 110.476 108.800 0.040 0.000 2.728 75 G HA2 0.036 3.992 3.960 -0.006 0.000 0.294 75 G HA3 0.036 3.992 3.960 -0.006 0.000 0.294 75 G C -0.757 174.164 174.900 0.034 0.000 1.342 75 G CA 0.194 45.314 45.100 0.032 0.000 0.866 75 G HN 0.855 nan 8.290 nan 0.000 0.534 76 D N 0.291 120.706 120.400 0.024 0.000 2.556 76 D HA 0.435 5.071 4.640 -0.006 0.000 0.237 76 D C 1.531 177.845 176.300 0.024 0.000 1.296 76 D CA 1.426 55.440 54.000 0.023 0.000 0.807 76 D CB 0.474 41.281 40.800 0.012 0.000 1.084 76 D HN 1.928 nan 8.370 nan 0.000 0.510 77 G N 0.787 109.603 108.800 0.026 0.000 2.229 77 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.189 77 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.189 77 G C -0.028 174.838 174.900 -0.057 0.000 1.000 77 G CA -0.453 44.657 45.100 0.015 0.000 0.663 77 G HN 0.154 nan 8.290 nan 0.000 0.493 78 D N -0.007 120.355 120.400 -0.063 0.000 2.478 78 D HA 0.530 5.166 4.640 -0.006 0.000 0.263 78 D C 1.021 177.243 176.300 -0.129 0.000 1.153 78 D CA -0.462 53.487 54.000 -0.086 0.000 1.038 78 D CB 1.317 42.087 40.800 -0.050 0.000 1.120 78 D HN 0.086 nan 8.370 nan 0.000 0.564 79 V N 0.452 120.296 119.914 -0.118 0.000 2.720 79 V HA 0.281 4.398 4.120 -0.006 0.000 0.307 79 V C 1.597 177.648 176.094 -0.071 0.000 1.071 79 V CA 1.815 64.049 62.300 -0.109 0.000 1.199 79 V CB 0.351 32.136 31.823 -0.063 0.000 0.900 79 V HN 0.951 nan 8.190 nan 0.000 0.494 80 G N 3.618 112.378 108.800 -0.067 0.000 2.232 80 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.226 80 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.226 80 G C 0.403 175.295 174.900 -0.013 0.000 0.996 80 G CA 0.083 45.171 45.100 -0.020 0.000 0.626 80 G HN 0.779 nan 8.290 nan 0.000 0.509 81 S N -0.126 115.537 115.700 -0.062 0.000 2.568 81 S HA 0.482 4.949 4.470 -0.006 0.000 0.282 81 S C 0.292 174.968 174.600 0.126 0.000 1.338 81 S CA 0.236 58.444 58.200 0.013 0.000 1.045 81 S CB 1.987 65.187 63.200 -0.001 0.000 0.873 81 S HN 0.868 nan 8.310 nan 0.000 0.516 82 V N 4.152 124.186 119.914 0.199 0.000 2.487 82 V HA 0.482 4.599 4.120 -0.006 0.000 0.298 82 V C 0.087 176.308 176.094 0.212 0.000 1.028 82 V CA -0.909 61.538 62.300 0.245 0.000 0.860 82 V CB 1.543 33.452 31.823 0.142 0.000 0.991 82 V HN 0.910 nan 8.190 nan 0.000 0.427 83 R N 2.709 123.313 120.500 0.173 0.000 2.604 83 R HA 0.759 5.095 4.340 -0.006 0.000 0.287 83 R C -0.640 175.626 176.300 -0.058 0.000 0.970 83 R CA -0.757 55.312 56.100 -0.052 0.000 0.946 83 R CB 2.323 32.388 30.300 -0.393 0.000 1.127 83 R HN 0.699 nan 8.270 nan 0.000 0.473 84 E N 2.476 122.639 120.200 -0.062 0.000 2.151 84 E HA 0.298 4.645 4.350 -0.006 0.000 0.275 84 E C -1.319 175.233 176.600 -0.081 0.000 0.936 84 E CA -0.909 55.465 56.400 -0.043 0.000 0.777 84 E CB 1.835 31.525 29.700 -0.016 0.000 1.108 84 E HN 0.428 nan 8.360 nan 0.000 0.401 85 V N 3.901 123.768 119.914 -0.078 0.000 2.459 85 V HA 0.309 4.426 4.120 -0.006 0.000 0.295 85 V C -0.190 175.875 176.094 -0.048 0.000 1.029 85 V CA -0.690 61.552 62.300 -0.096 0.000 0.874 85 V CB 2.006 33.748 31.823 -0.136 0.000 0.985 85 V HN 0.747 nan 8.190 nan 0.000 0.438 86 T N 4.585 119.112 114.554 -0.045 0.000 2.744 86 T HA 0.556 4.902 4.350 -0.006 0.000 0.291 86 T C -0.245 174.449 174.700 -0.010 0.000 0.957 86 T CA -0.277 61.811 62.100 -0.019 0.000 1.002 86 T CB 1.265 70.122 68.868 -0.019 0.000 0.919 86 T HN 0.355 nan 8.240 nan 0.000 0.468 87 V N 4.411 124.332 119.914 0.011 0.000 2.581 87 V HA 0.507 4.624 4.120 -0.006 0.000 0.303 87 V C -0.202 175.925 176.094 0.056 0.000 1.041 87 V CA -0.934 61.387 62.300 0.035 0.000 0.907 87 V CB 1.802 33.641 31.823 0.027 0.000 0.994 87 V HN 0.683 nan 8.190 nan 0.000 0.442 88 I N 3.848 124.484 120.570 0.110 0.000 2.437 88 I HA 0.731 4.898 4.170 -0.006 0.000 0.298 88 I C 0.340 176.542 176.117 0.140 0.000 0.984 88 I CA 0.919 62.293 61.300 0.123 0.000 1.214 88 I CB 1.831 39.916 38.000 0.142 0.000 1.365 88 I HN 0.971 nan 8.210 nan 0.000 0.469 89 S N 3.116 118.861 115.700 0.075 0.000 2.800 89 S HA 0.514 4.981 4.470 -0.006 0.000 0.293 89 S C 0.705 175.317 174.600 0.020 0.000 1.209 89 S CA -0.092 58.118 58.200 0.017 0.000 0.884 89 S CB 0.663 63.835 63.200 -0.046 0.000 1.244 89 S HN 0.655 nan 8.310 nan 0.000 0.540 90 G N -0.028 108.764 108.800 -0.013 0.000 2.484 90 G HA2 0.211 4.168 3.960 -0.006 0.000 0.218 90 G HA3 0.211 4.168 3.960 -0.006 0.000 0.218 90 G C 0.434 175.328 174.900 -0.011 0.000 1.130 90 G CA 0.418 45.513 45.100 -0.008 0.000 0.784 90 G HN 0.546 nan 8.290 nan 0.000 0.543 91 L N 0.175 121.388 121.223 -0.017 0.000 2.431 91 L HA 0.378 4.714 4.340 -0.006 0.000 0.260 91 L C -1.956 174.912 176.870 -0.004 0.000 1.098 91 L CA -2.235 52.596 54.840 -0.015 0.000 0.800 91 L CB 0.916 42.961 42.059 -0.023 0.000 1.210 91 L HN -0.158 nan 8.230 nan 0.000 0.465 92 P HA 0.009 nan 4.420 nan 0.000 0.267 92 P C -0.826 176.477 177.300 0.004 0.000 1.201 92 P CA -0.225 62.875 63.100 0.000 0.000 0.775 92 P CB 0.391 32.089 31.700 -0.004 0.000 0.854 93 A N 2.453 125.278 122.820 0.009 0.000 2.540 93 A HA 0.391 4.707 4.320 -0.006 0.000 0.239 93 A C 0.534 178.123 177.584 0.008 0.000 1.061 93 A CA 0.451 52.495 52.037 0.013 0.000 0.758 93 A CB -0.599 18.408 19.000 0.012 0.000 0.991 93 A HN 0.558 nan 8.150 nan 0.000 0.502 94 S N 1.563 117.272 115.700 0.014 0.000 2.536 94 S HA 0.733 5.199 4.470 -0.006 0.000 0.298 94 S C -0.248 174.366 174.600 0.023 0.000 1.083 94 S CA -0.576 57.632 58.200 0.014 0.000 0.995 94 S CB 1.705 64.916 63.200 0.018 0.000 1.058 94 S HN 0.668 nan 8.310 nan 0.000 0.488 95 T N 2.012 116.579 114.554 0.022 0.000 2.867 95 T HA 0.704 5.050 4.350 -0.006 0.000 0.282 95 T C -0.469 174.270 174.700 0.066 0.000 1.000 95 T CA -0.286 61.831 62.100 0.028 0.000 1.042 95 T CB 1.353 70.229 68.868 0.014 0.000 0.973 95 T HN 0.729 nan 8.240 nan 0.000 0.465 96 S N 1.305 117.051 115.700 0.076 0.000 2.595 96 S HA 0.800 5.266 4.470 -0.006 0.000 0.281 96 S C -0.798 173.852 174.600 0.083 0.000 1.117 96 S CA -0.722 57.563 58.200 0.142 0.000 0.873 96 S CB 1.474 64.761 63.200 0.145 0.000 1.108 96 S HN 0.868 nan 8.310 nan 0.000 0.477 97 T N 0.625 115.250 114.554 0.119 0.000 2.863 97 T HA 0.742 5.088 4.350 -0.006 0.000 0.285 97 T C -1.112 173.666 174.700 0.130 0.000 1.009 97 T CA -0.792 61.364 62.100 0.093 0.000 0.989 97 T CB 1.541 70.467 68.868 0.097 0.000 1.004 97 T HN 0.572 nan 8.240 nan 0.000 0.455 98 E N 0.995 121.276 120.200 0.134 0.000 2.272 98 E HA 0.490 4.837 4.350 -0.006 0.000 0.269 98 E C -0.899 175.928 176.600 0.378 0.000 0.877 98 E CA -0.909 55.643 56.400 0.253 0.000 0.755 98 E CB 2.887 32.663 29.700 0.127 0.000 1.192 98 E HN 0.562 nan 8.360 nan 0.000 0.422 99 R N 2.523 123.275 120.500 0.420 0.000 2.514 99 R HA 0.357 4.693 4.340 -0.006 0.000 0.301 99 R C -1.179 175.281 176.300 0.267 0.000 0.962 99 R CA -0.921 55.370 56.100 0.317 0.000 0.882 99 R CB 0.905 31.324 30.300 0.198 0.000 1.143 99 R HN 0.358 nan 8.270 nan 0.000 0.452 100 L N 4.224 125.373 121.223 -0.123 0.000 2.369 100 L HA 0.184 4.521 4.340 -0.006 0.000 0.279 100 L C 0.319 177.145 176.870 -0.074 0.000 1.108 100 L CA 0.745 55.360 54.840 -0.375 0.000 0.852 100 L CB 1.007 42.446 42.059 -1.033 0.000 1.169 100 L HN 0.768 nan 8.230 nan 0.000 0.452 101 E N 4.711 124.962 120.200 0.085 0.000 2.340 101 E HA 0.142 4.489 4.350 -0.006 0.000 0.198 101 E C -0.702 176.025 176.600 0.211 0.000 0.961 101 E CA 0.455 56.937 56.400 0.137 0.000 0.905 101 E CB 0.717 30.520 29.700 0.171 0.000 0.884 101 E HN 0.496 nan 8.360 nan 0.000 0.491 102 F N 0.255 120.222 119.950 0.029 0.000 2.635 102 F HA 0.353 4.877 4.527 -0.006 0.000 0.314 102 F C -1.774 174.059 175.800 0.055 0.000 1.119 102 F CA -0.821 57.200 58.000 0.035 0.000 1.000 102 F CB 1.378 40.402 39.000 0.040 0.000 1.278 102 F HN -0.379 nan 8.300 nan 0.000 0.446 103 V N 4.828 124.356 119.914 -0.644 0.000 2.686 103 V HA 0.414 4.531 4.120 -0.006 0.000 0.306 103 V C -1.602 174.083 176.094 -0.682 0.000 1.065 103 V CA -0.678 61.380 62.300 -0.403 0.000 0.894 103 V CB 1.933 33.685 31.823 -0.119 0.000 1.004 103 V HN 0.692 nan 8.190 nan 0.000 0.424 104 D N 2.816 122.981 120.400 -0.392 0.000 2.469 104 D HA 0.295 4.931 4.640 -0.006 0.000 0.251 104 D C 0.178 176.387 176.300 -0.151 0.000 1.173 104 D CA -0.277 53.579 54.000 -0.240 0.000 0.882 104 D CB 1.923 42.672 40.800 -0.085 0.000 1.129 104 D HN 0.535 nan 8.370 nan 0.000 0.549 105 D N 2.247 122.605 120.400 -0.070 0.000 2.183 105 D HA -0.117 4.519 4.640 -0.006 0.000 0.203 105 D C 0.832 176.964 176.300 -0.279 0.000 0.969 105 D CA 0.717 54.677 54.000 -0.067 0.000 0.842 105 D CB 0.564 41.417 40.800 0.090 0.000 0.957 105 D HN 0.471 nan 8.370 nan 0.000 0.484 106 D N 0.243 120.524 120.400 -0.199 0.000 2.097 106 D HA -0.098 4.538 4.640 -0.006 0.000 0.197 106 D C 1.604 177.637 176.300 -0.446 0.000 0.984 106 D CA 1.064 54.890 54.000 -0.289 0.000 0.826 106 D CB -0.328 40.323 40.800 -0.249 0.000 0.973 106 D HN 0.375 nan 8.370 nan 0.000 0.460 107 H N -0.388 118.513 119.070 -0.282 0.000 2.553 107 H HA 0.334 4.886 4.556 -0.006 0.000 0.265 107 H C -0.085 174.941 175.328 -0.503 0.000 0.964 107 H CA 0.043 55.911 56.048 -0.301 0.000 1.156 107 H CB 0.242 29.890 29.762 -0.189 0.000 1.411 107 H HN -0.086 nan 8.280 nan 0.000 0.558 108 R N -0.075 119.989 120.500 -0.726 0.000 3.201 108 R HA -0.107 4.229 4.340 -0.006 0.000 0.254 108 R C -1.347 174.485 176.300 -0.781 0.000 0.978 108 R CA 0.179 55.411 56.100 -1.447 0.000 0.661 108 R CB -2.224 27.378 30.300 -1.164 0.000 1.170 108 R HN 0.054 nan 8.270 nan 0.000 0.430 109 V N 1.528 121.177 119.914 -0.441 0.000 2.604 109 V HA 0.667 4.784 4.120 -0.006 0.000 0.305 109 V C -0.003 176.267 176.094 0.294 0.000 1.043 109 V CA -0.800 61.455 62.300 -0.076 0.000 0.888 109 V CB 2.183 33.789 31.823 -0.362 0.000 0.995 109 V HN 0.312 nan 8.190 nan 0.000 0.429 110 L N 3.700 125.160 121.223 0.396 0.000 2.436 110 L HA 0.780 5.116 4.340 -0.006 0.000 0.268 110 L C -0.554 176.548 176.870 0.387 0.000 0.974 110 L CA 0.244 55.334 54.840 0.416 0.000 0.826 110 L CB 2.308 44.611 42.059 0.406 0.000 1.291 110 L HN 0.710 nan 8.230 nan 0.000 0.406 111 S N 4.072 120.005 115.700 0.387 0.000 2.513 111 S HA 0.822 5.289 4.470 -0.006 0.000 0.299 111 S C -1.050 173.778 174.600 0.380 0.000 1.087 111 S CA -0.494 57.898 58.200 0.320 0.000 1.012 111 S CB 1.646 64.983 63.200 0.228 0.000 1.044 111 S HN 0.539 nan 8.310 nan 0.000 0.485 112 F N 0.196 120.297 119.950 0.250 0.000 2.662 112 F HA 0.863 5.387 4.527 -0.005 0.000 0.312 112 F C -0.905 175.037 175.800 0.236 0.000 1.113 112 F CA -1.280 56.872 58.000 0.253 0.000 0.951 112 F CB 1.388 40.621 39.000 0.389 0.000 1.344 112 F HN 0.636 nan 8.300 nan 0.000 0.462 113 R N 1.425 122.134 120.500 0.348 0.000 2.725 113 R HA 0.786 5.122 4.340 -0.006 0.000 0.277 113 R C -2.106 174.403 176.300 0.350 0.000 0.987 113 R CA -1.064 55.154 56.100 0.197 0.000 0.901 113 R CB 1.838 32.212 30.300 0.125 0.000 1.207 113 R HN 0.618 nan 8.270 nan 0.000 0.463 114 V N 2.960 123.039 119.914 0.274 0.000 2.614 114 V HA 0.043 4.160 4.120 -0.006 0.000 0.291 114 V C 1.253 177.456 176.094 0.181 0.000 1.049 114 V CA 0.078 62.510 62.300 0.220 0.000 1.038 114 V CB 1.380 33.248 31.823 0.075 0.000 0.980 114 V HN 0.782 nan 8.190 nan 0.000 0.481 115 V N 1.491 121.516 119.914 0.185 0.000 3.572 115 V HA 0.714 4.831 4.120 -0.006 0.000 0.260 115 V C 0.675 176.867 176.094 0.163 0.000 1.324 115 V CA 0.824 63.220 62.300 0.160 0.000 1.068 115 V CB 0.168 32.077 31.823 0.143 0.000 0.837 115 V HN 0.939 nan 8.190 nan 0.000 0.450 116 G N -1.741 107.181 108.800 0.203 0.000 2.649 116 G HA2 0.726 4.682 3.960 -0.006 0.000 0.290 116 G HA3 0.726 4.682 3.960 -0.006 0.000 0.290 116 G C -0.369 174.707 174.900 0.293 0.000 1.426 116 G CA -0.008 45.206 45.100 0.190 0.000 0.794 116 G HN 1.440 nan 8.290 nan 0.000 0.483 117 G N -1.084 107.754 108.800 0.063 0.000 2.381 117 G HA2 0.259 4.215 3.960 -0.006 0.000 0.672 117 G HA3 0.259 4.215 3.960 -0.006 0.000 0.672 117 G C -0.914 173.685 174.900 -0.501 0.000 1.324 117 G CA -0.651 44.419 45.100 -0.051 0.000 0.975 117 G HN 0.731 nan 8.290 nan 0.000 0.593 118 E N 1.753 121.795 120.200 -0.263 0.000 1.996 118 E HA 0.453 4.799 4.350 -0.006 0.000 0.280 118 E C 0.074 176.563 176.600 -0.185 0.000 1.092 118 E CA -0.347 55.900 56.400 -0.255 0.000 0.862 118 E CB 0.283 29.927 29.700 -0.094 0.000 1.066 118 E HN 0.641 nan 8.360 nan 0.000 0.396 119 H N 1.036 120.106 119.070 -0.000 0.000 3.094 119 H HA 0.232 4.784 4.556 -0.007 0.000 0.346 119 H C -0.078 175.250 175.328 -0.001 0.000 1.238 119 H CA -0.951 55.094 56.048 -0.004 0.000 1.209 119 H CB 1.083 30.844 29.762 -0.002 0.000 1.911 119 H HN 0.371 nan 8.280 nan 0.000 0.540 120 R N 1.223 121.802 120.500 0.132 0.000 2.173 120 R HA 0.131 4.467 4.340 -0.006 0.000 0.208 120 R C -0.227 176.133 176.300 0.099 0.000 1.035 120 R CA 0.061 56.203 56.100 0.071 0.000 1.004 120 R CB 0.430 30.738 30.300 0.013 0.000 0.917 120 R HN 0.384 nan 8.270 nan 0.000 0.462 121 L N 3.421 124.717 121.223 0.122 0.000 2.283 121 L HA 0.284 4.620 4.340 -0.006 0.000 0.287 121 L C -0.398 176.555 176.870 0.139 0.000 1.073 121 L CA 0.423 55.328 54.840 0.109 0.000 0.822 121 L CB 1.138 43.248 42.059 0.086 0.000 1.186 121 L HN 0.138 nan 8.230 nan 0.000 0.436 122 K N 3.606 124.089 120.400 0.138 0.000 2.118 122 K HA 0.323 4.639 4.320 -0.006 0.000 0.254 122 K C 0.337 177.001 176.600 0.108 0.000 0.961 122 K CA -0.801 55.578 56.287 0.154 0.000 0.876 122 K CB 1.109 33.687 32.500 0.129 0.000 1.077 122 K HN 0.404 nan 8.250 nan 0.000 0.440 123 N N 1.222 119.985 118.700 0.106 0.000 2.735 123 N HA -0.252 4.484 4.740 -0.006 0.000 0.248 123 N C -1.036 174.492 175.510 0.029 0.000 1.083 123 N CA 0.730 53.818 53.050 0.064 0.000 0.703 123 N CB -1.416 37.092 38.487 0.035 0.000 1.005 123 N HN 0.560 nan 8.380 nan 0.000 0.550 124 Y N 1.380 121.636 120.300 -0.073 0.000 2.526 124 Y HA 0.133 4.680 4.550 -0.004 0.000 0.330 124 Y C 0.648 176.454 175.900 -0.158 0.000 1.156 124 Y CA 0.653 58.682 58.100 -0.119 0.000 1.419 124 Y CB 0.564 38.949 38.460 -0.126 0.000 1.250 124 Y HN -0.034 nan 8.280 nan 0.000 0.540 125 K N 3.898 123.876 120.400 -0.703 0.000 2.469 125 K HA 0.536 4.852 4.320 -0.006 0.000 0.254 125 K C -1.414 174.731 176.600 -0.757 0.000 0.939 125 K CA -1.094 54.860 56.287 -0.556 0.000 0.812 125 K CB 2.171 34.483 32.500 -0.314 0.000 1.301 125 K HN 0.525 nan 8.250 nan 0.000 0.433 126 S N 1.235 116.627 115.700 -0.512 0.000 2.548 126 S HA 0.568 5.034 4.470 -0.006 0.000 0.276 126 S C -1.435 173.199 174.600 0.056 0.000 1.129 126 S CA -0.606 57.446 58.200 -0.246 0.000 0.931 126 S CB 1.427 64.397 63.200 -0.384 0.000 1.068 126 S HN 0.257 nan 8.310 nan 0.000 0.480 127 V N 3.739 123.798 119.914 0.242 0.000 2.540 127 V HA 0.635 4.751 4.120 -0.006 0.000 0.302 127 V C -0.247 176.034 176.094 0.312 0.000 1.035 127 V CA -0.500 61.906 62.300 0.176 0.000 0.873 127 V CB 1.892 33.671 31.823 -0.073 0.000 0.992 127 V HN 0.974 nan 8.190 nan 0.000 0.428 128 T N 3.317 118.063 114.554 0.319 0.000 2.824 128 T HA 0.638 4.984 4.350 -0.006 0.000 0.282 128 T C -0.231 174.666 174.700 0.328 0.000 0.993 128 T CA -0.550 61.789 62.100 0.398 0.000 0.967 128 T CB 1.629 70.730 68.868 0.388 0.000 0.960 128 T HN 0.866 nan 8.240 nan 0.000 0.441 129 S N 1.280 117.198 115.700 0.363 0.000 2.568 129 S HA 0.824 5.290 4.470 -0.006 0.000 0.293 129 S C -0.897 173.809 174.600 0.175 0.000 1.089 129 S CA -0.788 57.538 58.200 0.210 0.000 0.945 129 S CB 1.548 64.888 63.200 0.232 0.000 1.077 129 S HN 0.430 nan 8.310 nan 0.000 0.485 130 V N 2.884 122.844 119.914 0.076 0.000 2.444 130 V HA 0.537 4.653 4.120 -0.006 0.000 0.294 130 V C -0.902 175.184 176.094 -0.014 0.000 1.022 130 V CA -0.701 61.643 62.300 0.073 0.000 0.850 130 V CB 1.279 33.185 31.823 0.140 0.000 0.992 130 V HN 0.944 nan 8.190 nan 0.000 0.426 131 N N 3.684 122.402 118.700 0.030 0.000 2.399 131 N HA 0.372 5.108 4.740 -0.006 0.000 0.284 131 N C -0.808 174.660 175.510 -0.070 0.000 1.025 131 N CA -0.534 52.495 53.050 -0.035 0.000 0.885 131 N CB 3.024 41.547 38.487 0.059 0.000 1.339 131 N HN 0.736 nan 8.380 nan 0.000 0.487 132 E N 1.812 121.868 120.200 -0.240 0.000 2.242 132 E HA 0.500 4.846 4.350 -0.006 0.000 0.275 132 E C -1.141 175.131 176.600 -0.545 0.000 1.002 132 E CA -0.321 55.933 56.400 -0.243 0.000 0.841 132 E CB 0.993 30.590 29.700 -0.171 0.000 1.109 132 E HN 0.311 nan 8.360 nan 0.000 0.394 133 F N 2.025 121.701 119.950 -0.457 0.000 2.620 133 F HA 0.432 4.955 4.527 -0.006 0.000 0.320 133 F C -0.793 174.765 175.800 -0.403 0.000 1.069 133 F CA -1.114 56.565 58.000 -0.534 0.000 0.953 133 F CB 1.391 39.779 39.000 -1.021 0.000 1.322 133 F HN 0.303 nan 8.300 nan 0.000 0.479 134 L N 2.506 123.745 121.223 0.027 0.000 2.341 134 L HA 0.517 4.854 4.340 -0.006 0.000 0.278 134 L C -0.820 176.194 176.870 0.240 0.000 1.005 134 L CA -0.457 54.447 54.840 0.107 0.000 0.818 134 L CB 1.360 43.456 42.059 0.060 0.000 1.259 134 L HN 0.554 nan 8.230 nan 0.000 0.418 135 N N 3.669 122.549 118.700 0.299 0.000 2.469 135 N HA 0.162 4.899 4.740 -0.006 0.000 0.239 135 N C 0.356 175.953 175.510 0.144 0.000 1.053 135 N CA 0.045 53.249 53.050 0.256 0.000 0.937 135 N CB 1.007 39.641 38.487 0.245 0.000 1.163 135 N HN 0.810 nan 8.380 nan 0.000 0.509 136 Q N 1.264 121.133 119.800 0.114 0.000 2.224 136 Q HA -0.176 4.160 4.340 -0.006 0.000 0.203 136 Q C 0.924 176.958 176.000 0.058 0.000 0.970 136 Q CA 1.485 57.333 55.803 0.076 0.000 0.865 136 Q CB 0.118 28.894 28.738 0.064 0.000 0.922 136 Q HN 0.683 nan 8.270 nan 0.000 0.445 137 D N 0.331 120.765 120.400 0.056 0.000 2.097 137 D HA -0.168 4.468 4.640 -0.006 0.000 0.195 137 D C 1.862 178.183 176.300 0.034 0.000 0.989 137 D CA 2.050 56.072 54.000 0.037 0.000 0.827 137 D CB -0.224 40.594 40.800 0.029 0.000 0.966 137 D HN 0.187 nan 8.370 nan 0.000 0.456 138 S N -1.978 113.748 115.700 0.044 0.000 2.503 138 S HA 0.309 4.775 4.470 -0.006 0.000 0.217 138 S C 1.966 176.594 174.600 0.047 0.000 0.999 138 S CA 0.504 58.727 58.200 0.037 0.000 0.914 138 S CB -0.093 63.126 63.200 0.033 0.000 0.782 138 S HN 0.721 nan 8.310 nan 0.000 0.520 139 G N 1.260 110.097 108.800 0.061 0.000 2.155 139 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.257 139 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.257 139 G C -0.106 174.839 174.900 0.075 0.000 0.983 139 G CA 0.440 45.576 45.100 0.060 0.000 0.676 139 G HN 0.596 nan 8.290 nan 0.000 0.528 140 K N 0.012 120.473 120.400 0.102 0.000 2.110 140 K HA 0.637 4.953 4.320 -0.006 0.000 0.263 140 K C 0.739 177.455 176.600 0.192 0.000 0.975 140 K CA -0.361 56.002 56.287 0.127 0.000 0.895 140 K CB 2.423 34.995 32.500 0.119 0.000 1.060 140 K HN 0.494 nan 8.250 nan 0.000 0.448 141 V N 0.162 120.179 119.914 0.171 0.000 2.863 141 V HA 0.621 4.738 4.120 -0.006 0.000 0.307 141 V C -0.766 175.503 176.094 0.291 0.000 1.061 141 V CA -0.387 62.014 62.300 0.170 0.000 1.024 141 V CB 0.426 32.292 31.823 0.072 0.000 1.049 141 V HN 0.849 nan 8.190 nan 0.000 0.471 142 Y N -0.116 120.262 120.300 0.130 0.000 2.689 142 Y HA 0.880 5.426 4.550 -0.007 0.000 0.333 142 Y C -0.556 175.415 175.900 0.117 0.000 1.190 142 Y CA -0.992 57.160 58.100 0.086 0.000 1.063 142 Y CB 1.260 39.730 38.460 0.017 0.000 1.294 142 Y HN 0.633 nan 8.280 nan 0.000 0.466 143 T N 1.622 116.281 114.554 0.176 0.000 2.876 143 T HA 0.624 4.970 4.350 -0.006 0.000 0.289 143 T C -1.443 173.368 174.700 0.186 0.000 1.014 143 T CA -0.683 61.493 62.100 0.127 0.000 0.986 143 T CB 1.755 70.677 68.868 0.090 0.000 1.021 143 T HN 0.594 nan 8.240 nan 0.000 0.458 144 V N 3.354 123.402 119.914 0.225 0.000 2.384 144 V HA 0.450 4.566 4.120 -0.006 0.000 0.287 144 V C -0.138 176.041 176.094 0.143 0.000 1.020 144 V CA -0.723 61.676 62.300 0.165 0.000 0.850 144 V CB 1.663 33.585 31.823 0.165 0.000 0.987 144 V HN 0.699 nan 8.190 nan 0.000 0.436 145 V N 6.695 126.669 119.914 0.101 0.000 2.439 145 V HA 0.479 4.596 4.120 -0.006 0.000 0.282 145 V C -0.096 176.051 176.094 0.088 0.000 1.039 145 V CA -0.448 61.916 62.300 0.106 0.000 0.913 145 V CB 1.600 33.478 31.823 0.092 0.000 0.983 145 V HN 0.617 nan 8.190 nan 0.000 0.460 146 L N 4.469 125.744 121.223 0.088 0.000 2.322 146 L HA 0.665 5.001 4.340 -0.006 0.000 0.281 146 L C -0.253 176.670 176.870 0.087 0.000 1.014 146 L CA -0.320 54.505 54.840 -0.026 0.000 0.815 146 L CB 1.886 43.774 42.059 -0.286 0.000 1.247 146 L HN 0.683 nan 8.230 nan 0.000 0.421 147 E N 2.350 122.611 120.200 0.101 0.000 2.241 147 E HA 0.452 4.798 4.350 -0.006 0.000 0.263 147 E C -1.193 175.550 176.600 0.238 0.000 0.882 147 E CA -0.458 56.095 56.400 0.254 0.000 0.769 147 E CB 1.744 31.620 29.700 0.293 0.000 1.185 147 E HN 0.625 nan 8.360 nan 0.000 0.415 148 S N 3.142 119.054 115.700 0.353 0.000 2.578 148 S HA 0.718 5.184 4.470 -0.006 0.000 0.301 148 S C -0.804 174.005 174.600 0.348 0.000 1.091 148 S CA -0.701 57.677 58.200 0.296 0.000 1.032 148 S CB 0.846 64.256 63.200 0.349 0.000 1.064 148 S HN 0.547 nan 8.310 nan 0.000 0.508 149 Y N -1.597 118.741 120.300 0.063 0.000 2.615 149 Y HA 0.842 5.389 4.550 -0.005 0.000 0.341 149 Y C -0.538 174.967 175.900 -0.658 0.000 1.089 149 Y CA -0.971 56.892 58.100 -0.394 0.000 1.049 149 Y CB 1.396 39.578 38.460 -0.464 0.000 1.296 149 Y HN 0.737 nan 8.280 nan 0.000 0.470 150 T N 1.584 115.587 114.554 -0.918 0.000 2.900 150 T HA 0.742 5.088 4.350 -0.006 0.000 0.295 150 T C -2.058 172.444 174.700 -0.330 0.000 1.044 150 T CA -0.540 61.168 62.100 -0.654 0.000 0.995 150 T CB 1.462 69.763 68.868 -0.946 0.000 1.072 150 T HN 1.060 nan 8.240 nan 0.000 0.473 151 V N 3.214 123.091 119.914 -0.062 0.000 3.077 151 V HA 0.448 4.564 4.120 -0.006 0.000 0.299 151 V C -1.545 174.578 176.094 0.049 0.000 1.276 151 V CA -0.897 61.424 62.300 0.035 0.000 0.993 151 V CB 2.485 34.425 31.823 0.196 0.000 1.076 151 V HN 1.006 nan 8.190 nan 0.000 0.434 152 D N 4.044 124.475 120.400 0.052 0.000 2.389 152 D HA 0.376 5.013 4.640 -0.006 0.000 0.247 152 D C 0.129 176.467 176.300 0.063 0.000 1.128 152 D CA 0.454 54.482 54.000 0.047 0.000 0.884 152 D CB 1.037 41.865 40.800 0.046 0.000 1.194 152 D HN 0.480 nan 8.370 nan 0.000 0.441 153 I N 3.896 124.497 120.570 0.052 0.000 2.452 153 I HA 0.125 4.292 4.170 -0.006 0.000 0.287 153 I C -1.868 174.274 176.117 0.041 0.000 1.079 153 I CA -1.607 59.725 61.300 0.053 0.000 1.387 153 I CB 0.366 38.393 38.000 0.044 0.000 1.404 153 I HN 0.068 nan 8.210 nan 0.000 0.522 154 P HA 0.067 nan 4.420 nan 0.000 0.272 154 P C -0.621 176.687 177.300 0.014 0.000 1.223 154 P CA -0.437 62.678 63.100 0.025 0.000 0.784 154 P CB 0.411 32.120 31.700 0.015 0.000 0.923 155 E N 1.236 121.442 120.200 0.010 0.000 2.465 155 E HA 0.180 4.527 4.350 -0.006 0.000 0.260 155 E C 1.450 178.048 176.600 -0.003 0.000 0.980 155 E CA 1.240 57.642 56.400 0.004 0.000 0.927 155 E CB -0.198 29.504 29.700 0.003 0.000 0.934 155 E HN 0.820 nan 8.360 nan 0.000 0.459 156 G N 3.448 112.246 108.800 -0.003 0.000 2.234 156 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.235 156 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.235 156 G C 0.343 175.238 174.900 -0.010 0.000 0.997 156 G CA -0.029 45.066 45.100 -0.008 0.000 0.623 156 G HN 0.478 nan 8.290 nan 0.000 0.514 157 N N 0.487 119.183 118.700 -0.005 0.000 2.508 157 N HA 0.598 5.334 4.740 -0.006 0.000 0.285 157 N C 0.224 175.740 175.510 0.011 0.000 1.144 157 N CA 0.455 53.504 53.050 -0.002 0.000 0.978 157 N CB 1.432 39.920 38.487 0.001 0.000 1.180 157 N HN 0.236 nan 8.380 nan 0.000 0.484 158 T N -0.967 113.596 114.554 0.015 0.000 2.874 158 T HA 0.069 4.416 4.350 -0.006 0.000 0.281 158 T C 1.183 175.906 174.700 0.038 0.000 0.994 158 T CA -0.364 61.750 62.100 0.023 0.000 1.015 158 T CB 0.597 69.478 68.868 0.022 0.000 1.028 158 T HN 0.593 nan 8.240 nan 0.000 0.523 159 E N 1.128 121.351 120.200 0.039 0.000 2.110 159 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 159 E C 1.751 178.389 176.600 0.063 0.000 0.988 159 E CA 1.539 57.969 56.400 0.051 0.000 0.804 159 E CB -0.020 29.704 29.700 0.039 0.000 0.745 159 E HN 0.832 nan 8.360 nan 0.000 0.458 160 E N 0.100 120.331 120.200 0.052 0.000 2.072 160 E HA -0.213 4.133 4.350 -0.006 0.000 0.191 160 E C 1.424 178.067 176.600 0.072 0.000 0.985 160 E CA 1.513 57.947 56.400 0.057 0.000 0.801 160 E CB 0.040 29.765 29.700 0.042 0.000 0.750 160 E HN 0.236 nan 8.360 nan 0.000 0.452 161 D N -0.245 120.193 120.400 0.063 0.000 2.149 161 D HA -0.089 4.548 4.640 -0.006 0.000 0.201 161 D C 1.888 178.256 176.300 0.114 0.000 0.972 161 D CA 1.417 55.460 54.000 0.071 0.000 0.835 161 D CB -0.371 40.450 40.800 0.035 0.000 0.966 161 D HN 0.176 nan 8.370 nan 0.000 0.476 162 T N 0.534 115.155 114.554 0.112 0.000 2.708 162 T HA -0.148 4.199 4.350 -0.006 0.000 0.266 162 T C 1.860 176.684 174.700 0.208 0.000 1.037 162 T CA 1.191 63.388 62.100 0.161 0.000 1.146 162 T CB -0.038 68.908 68.868 0.130 0.000 0.865 162 T HN 0.132 nan 8.240 nan 0.000 0.435 163 K N 0.660 121.169 120.400 0.183 0.000 2.063 163 K HA -0.039 4.277 4.320 -0.006 0.000 0.208 163 K C 2.419 179.132 176.600 0.188 0.000 1.048 163 K CA 1.261 57.678 56.287 0.217 0.000 0.928 163 K CB -0.245 32.347 32.500 0.153 0.000 0.713 163 K HN 0.273 nan 8.250 nan 0.000 0.442 164 M N -0.072 119.620 119.600 0.153 0.000 2.117 164 M HA -0.166 4.311 4.480 -0.006 0.000 0.262 164 M C 1.917 178.307 176.300 0.150 0.000 1.065 164 M CA 1.566 56.946 55.300 0.133 0.000 1.114 164 M CB -0.185 32.484 32.600 0.114 0.000 1.361 164 M HN 0.228 nan 8.290 nan 0.000 0.408 165 F N 0.353 120.320 119.950 0.028 0.000 2.075 165 F HA -0.171 4.352 4.527 -0.008 0.000 0.297 165 F C 1.853 177.642 175.800 -0.018 0.000 1.113 165 F CA 1.829 59.826 58.000 -0.005 0.000 1.218 165 F CB -0.760 38.222 39.000 -0.030 0.000 0.984 165 F HN -0.077 nan 8.300 nan 0.000 0.472 166 V N 0.535 120.334 119.914 -0.192 0.000 2.427 166 V HA -0.269 3.848 4.120 -0.006 0.000 0.248 166 V C 2.097 178.045 176.094 -0.244 0.000 1.051 166 V CA 2.081 64.140 62.300 -0.402 0.000 1.048 166 V CB -0.824 30.740 31.823 -0.432 0.000 0.666 166 V HN 0.257 nan 8.190 nan 0.000 0.456 167 D N 0.156 120.565 120.400 0.015 0.000 2.123 167 D HA -0.149 4.487 4.640 -0.006 0.000 0.196 167 D C 2.318 178.634 176.300 0.026 0.000 0.992 167 D CA 1.929 56.002 54.000 0.121 0.000 0.833 167 D CB -0.408 40.483 40.800 0.150 0.000 0.954 167 D HN 0.389 nan 8.370 nan 0.000 0.455 168 T N 0.122 114.653 114.554 -0.039 0.000 2.708 168 T HA -0.091 4.256 4.350 -0.006 0.000 0.266 168 T C 2.216 176.879 174.700 -0.062 0.000 1.037 168 T CA 0.900 62.979 62.100 -0.035 0.000 1.146 168 T CB -0.332 68.519 68.868 -0.028 0.000 0.865 168 T HN -0.029 nan 8.240 nan 0.000 0.435 169 V N 1.198 120.989 119.914 -0.204 0.000 2.358 169 V HA -0.128 3.988 4.120 -0.006 0.000 0.246 169 V C 2.662 178.754 176.094 -0.004 0.000 1.047 169 V CA 1.241 63.459 62.300 -0.137 0.000 1.035 169 V CB -0.689 30.913 31.823 -0.368 0.000 0.658 169 V HN 0.303 nan 8.190 nan 0.000 0.452 170 V N 0.126 120.027 119.914 -0.022 0.000 2.343 170 V HA -0.257 3.859 4.120 -0.006 0.000 0.247 170 V C 2.495 178.671 176.094 0.137 0.000 1.051 170 V CA 2.254 64.609 62.300 0.092 0.000 1.036 170 V CB -0.669 31.239 31.823 0.141 0.000 0.654 170 V HN 0.524 nan 8.190 nan 0.000 0.451 171 K N 0.545 121.010 120.400 0.108 0.000 2.057 171 K HA -0.109 4.208 4.320 -0.006 0.000 0.207 171 K C 1.888 178.564 176.600 0.126 0.000 1.049 171 K CA 1.663 58.016 56.287 0.110 0.000 0.931 171 K CB -0.582 31.968 32.500 0.083 0.000 0.714 171 K HN 0.416 nan 8.250 nan 0.000 0.440 172 L N 0.627 121.927 121.223 0.129 0.000 2.093 172 L HA -0.171 4.165 4.340 -0.006 0.000 0.208 172 L C 1.866 178.922 176.870 0.309 0.000 1.085 172 L CA 1.062 56.008 54.840 0.177 0.000 0.755 172 L CB -0.577 41.540 42.059 0.097 0.000 0.904 172 L HN 0.242 nan 8.230 nan 0.000 0.435 173 N N 0.261 119.128 118.700 0.278 0.000 2.120 173 N HA -0.130 4.606 4.740 -0.006 0.000 0.188 173 N C 1.930 177.610 175.510 0.282 0.000 1.024 173 N CA 1.209 54.401 53.050 0.236 0.000 0.852 173 N CB -0.328 38.275 38.487 0.193 0.000 1.003 173 N HN 0.284 nan 8.380 nan 0.000 0.424 174 L N 0.978 122.339 121.223 0.229 0.000 2.141 174 L HA -0.135 4.201 4.340 -0.006 0.000 0.209 174 L C 2.249 179.188 176.870 0.115 0.000 1.094 174 L CA 0.984 55.919 54.840 0.159 0.000 0.763 174 L CB -0.416 41.723 42.059 0.133 0.000 0.908 174 L HN 0.207 nan 8.230 nan 0.000 0.437 175 Q N 0.106 119.985 119.800 0.132 0.000 2.084 175 Q HA -0.248 4.088 4.340 -0.006 0.000 0.202 175 Q C 2.232 178.300 176.000 0.113 0.000 0.978 175 Q CA 1.517 57.386 55.803 0.111 0.000 0.844 175 Q CB -0.077 28.729 28.738 0.113 0.000 0.898 175 Q HN 0.384 nan 8.270 nan 0.000 0.426 176 K N 0.707 121.194 120.400 0.146 0.000 2.097 176 K HA -0.156 4.160 4.320 -0.006 0.000 0.205 176 K C 2.070 178.715 176.600 0.075 0.000 1.050 176 K CA 0.606 56.949 56.287 0.094 0.000 0.938 176 K CB -0.065 32.412 32.500 -0.037 0.000 0.718 176 K HN 0.096 nan 8.250 nan 0.000 0.442 177 L N 0.938 122.215 121.223 0.090 0.000 2.043 177 L HA -0.105 4.232 4.340 -0.006 0.000 0.212 177 L C 2.076 178.928 176.870 -0.030 0.000 1.075 177 L CA 2.408 57.217 54.840 -0.051 0.000 0.752 177 L CB -0.978 40.915 42.059 -0.276 0.000 0.891 177 L HN 0.276 nan 8.230 nan 0.000 0.432 178 G N -1.283 107.524 108.800 0.011 0.000 2.402 178 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.216 178 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.216 178 G C 1.520 176.442 174.900 0.037 0.000 1.162 178 G CA 0.952 46.067 45.100 0.025 0.000 0.777 178 G HN 0.336 nan 8.290 nan 0.000 0.539 179 V N 1.595 121.535 119.914 0.044 0.000 2.343 179 V HA -0.152 3.965 4.120 -0.006 0.000 0.247 179 V C 3.326 179.439 176.094 0.032 0.000 1.051 179 V CA 2.067 64.392 62.300 0.043 0.000 1.036 179 V CB -0.868 30.984 31.823 0.047 0.000 0.654 179 V HN 0.480 nan 8.190 nan 0.000 0.451 180 A N 0.036 122.871 122.820 0.025 0.000 1.877 180 A HA -0.122 4.194 4.320 -0.006 0.000 0.216 180 A C 2.406 179.998 177.584 0.014 0.000 1.186 180 A CA 2.155 54.202 52.037 0.017 0.000 0.620 180 A CB -0.853 18.156 19.000 0.016 0.000 0.822 180 A HN 0.581 nan 8.150 nan 0.000 0.443 181 A N -0.575 122.250 122.820 0.009 0.000 2.015 181 A HA -0.038 4.278 4.320 -0.006 0.000 0.219 181 A C 2.323 179.928 177.584 0.034 0.000 1.163 181 A CA 2.312 54.358 52.037 0.015 0.000 0.646 181 A CB -1.060 17.946 19.000 0.010 0.000 0.806 181 A HN 0.760 nan 8.150 nan 0.000 0.448 182 T N -3.609 110.970 114.554 0.042 0.000 3.054 182 T HA 0.064 4.410 4.350 -0.006 0.000 0.259 182 T C 1.449 176.174 174.700 0.042 0.000 1.092 182 T CA 1.486 63.619 62.100 0.055 0.000 1.121 182 T CB -0.075 68.838 68.868 0.074 0.000 0.912 182 T HN 0.766 nan 8.240 nan 0.000 0.489 183 S N -0.414 115.306 115.700 0.032 0.000 2.733 183 S HA 0.661 5.127 4.470 -0.006 0.000 0.270 183 S C 0.464 175.076 174.600 0.019 0.000 1.062 183 S CA -0.112 58.103 58.200 0.026 0.000 1.256 183 S CB 0.128 63.344 63.200 0.026 0.000 1.187 183 S HN 0.706 nan 8.310 nan 0.000 0.666 184 A N 2.463 125.293 122.820 0.017 0.000 2.306 184 A HA 0.833 5.149 4.320 -0.006 0.000 0.330 184 A C -2.775 174.815 177.584 0.010 0.000 1.146 184 A CA -1.700 50.344 52.037 0.012 0.000 0.827 184 A CB -0.310 18.695 19.000 0.010 0.000 1.178 184 A HN 0.315 nan 8.150 nan 0.000 0.490 185 P HA 0.172 nan 4.420 nan 0.000 0.266 185 P C 0.096 177.399 177.300 0.004 0.000 1.195 185 P CA 0.283 63.386 63.100 0.006 0.000 0.768 185 P CB 0.284 31.985 31.700 0.003 0.000 0.838 186 M N 0.000 119.603 119.600 0.004 0.000 2.572 186 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 186 M CA 0.000 55.301 55.300 0.002 0.000 0.988 186 M CB 0.000 32.603 32.600 0.005 0.000 1.302 186 M HN 0.000 nan 8.290 nan 0.000 0.411