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 3nj1_1_A DATA FIRST_RESID 8 DATA SEQUENCE KGLTDEEQKT LEPVIKTYHQ FEPDPTTCTS LITQRIHAPA SVVWPLIRRF DATA SEQUENCE DNPERYKHFV KRCRLISGDG DVGSVREVTV ISGLPASTST ERLEFVDDDH DATA SEQUENCE RVLSFRIVGG EHRLKNYKSV TSVNEFLNQD SGKVYTVVLE SYTVDIPEGN DATA SEQUENCE TEEDTKMFVD TVVKLNLQKL GVAATSAPMH DD 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 0.000 176.602 176.600 0.004 0.000 0.988 8 K CA 0.000 56.288 56.287 0.003 0.000 0.838 8 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 9 G N 2.301 111.103 108.800 0.002 0.000 2.130 9 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.216 9 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.216 9 G C -0.271 174.624 174.900 -0.008 0.000 0.999 9 G CA -0.093 45.007 45.100 -0.001 0.000 0.686 9 G HN 0.300 nan 8.290 nan 0.000 0.515 10 L N 0.565 121.784 121.223 -0.006 0.000 2.319 10 L HA 0.732 5.070 4.340 -0.004 0.000 0.267 10 L C 1.292 178.155 176.870 -0.013 0.000 1.011 10 L CA -0.582 54.251 54.840 -0.012 0.000 0.818 10 L CB 1.849 43.912 42.059 0.006 0.000 1.316 10 L HN 0.346 nan 8.230 nan 0.000 0.432 11 T N -3.832 110.706 114.554 -0.026 0.000 2.788 11 T HA 0.089 4.437 4.350 -0.004 0.000 0.287 11 T C 0.519 175.223 174.700 0.007 0.000 1.007 11 T CA -0.516 61.575 62.100 -0.015 0.000 1.005 11 T CB 1.032 69.885 68.868 -0.025 0.000 1.012 11 T HN 0.500 nan 8.240 nan 0.000 0.530 12 D N 0.448 120.857 120.400 0.014 0.000 2.144 12 D HA -0.012 4.625 4.640 -0.004 0.000 0.200 12 D C 2.056 178.381 176.300 0.043 0.000 0.978 12 D CA 1.192 55.208 54.000 0.027 0.000 0.833 12 D CB -0.209 40.604 40.800 0.022 0.000 0.961 12 D HN 0.745 nan 8.370 nan 0.000 0.470 13 E N 0.703 120.930 120.200 0.046 0.000 2.072 13 E HA -0.116 4.231 4.350 -0.004 0.000 0.191 13 E C 1.918 178.590 176.600 0.121 0.000 0.985 13 E CA 0.802 57.248 56.400 0.076 0.000 0.801 13 E CB -0.048 29.697 29.700 0.075 0.000 0.750 13 E HN 0.383 nan 8.360 nan 0.000 0.452 14 E N 0.283 120.533 120.200 0.083 0.000 2.153 14 E HA -0.225 4.123 4.350 -0.004 0.000 0.194 14 E C 2.075 178.787 176.600 0.186 0.000 0.988 14 E CA 0.826 57.296 56.400 0.117 0.000 0.811 14 E CB -0.020 29.609 29.700 -0.119 0.000 0.746 14 E HN 0.286 nan 8.360 nan 0.000 0.466 15 Q N 0.697 120.561 119.800 0.107 0.000 2.049 15 Q HA -0.129 4.208 4.340 -0.004 0.000 0.198 15 Q C 2.093 178.152 176.000 0.097 0.000 0.971 15 Q CA 1.060 56.919 55.803 0.094 0.000 0.833 15 Q CB 0.095 28.868 28.738 0.059 0.000 0.896 15 Q HN 0.034 nan 8.270 nan 0.000 0.434 16 K N -0.459 119.994 120.400 0.089 0.000 2.032 16 K HA -0.154 4.164 4.320 -0.004 0.000 0.209 16 K C 1.900 178.550 176.600 0.084 0.000 1.048 16 K CA 1.764 58.096 56.287 0.075 0.000 0.927 16 K CB -0.008 32.531 32.500 0.065 0.000 0.712 16 K HN 0.148 nan 8.250 nan 0.000 0.441 17 T N 1.207 115.834 114.554 0.121 0.000 2.833 17 T HA -0.076 4.272 4.350 -0.004 0.000 0.269 17 T C 1.474 176.219 174.700 0.075 0.000 1.054 17 T CA 0.978 63.137 62.100 0.098 0.000 1.135 17 T CB 0.031 68.994 68.868 0.158 0.000 0.869 17 T HN 0.178 nan 8.240 nan 0.000 0.466 18 L N 0.288 121.586 121.223 0.126 0.000 2.592 18 L HA 0.203 4.540 4.340 -0.004 0.000 0.227 18 L C 2.345 179.277 176.870 0.104 0.000 1.127 18 L CA 0.257 55.168 54.840 0.119 0.000 0.884 18 L CB -0.244 41.915 42.059 0.167 0.000 1.065 18 L HN 0.251 nan 8.230 nan 0.000 0.457 19 E N 0.833 121.082 120.200 0.083 0.000 2.058 19 E HA -0.220 4.127 4.350 -0.004 0.000 0.194 19 E C -0.601 176.037 176.600 0.064 0.000 0.997 19 E CA 1.502 57.943 56.400 0.068 0.000 0.801 19 E CB -0.640 29.089 29.700 0.049 0.000 0.746 19 E HN 0.394 nan 8.360 nan 0.000 0.450 20 P HA -0.156 nan 4.420 nan 0.000 0.215 20 P C 1.438 178.780 177.300 0.071 0.000 1.153 20 P CA 1.040 64.165 63.100 0.041 0.000 0.853 20 P CB 0.046 31.769 31.700 0.039 0.000 0.788 21 V N -0.331 119.667 119.914 0.141 0.000 2.295 21 V HA -0.227 3.890 4.120 -0.004 0.000 0.246 21 V C 2.399 178.684 176.094 0.319 0.000 1.049 21 V CA 1.626 64.089 62.300 0.271 0.000 1.024 21 V CB -1.101 30.881 31.823 0.265 0.000 0.648 21 V HN 0.047 nan 8.190 nan 0.000 0.447 22 I N -0.419 120.307 120.570 0.261 0.000 2.226 22 I HA -0.264 3.904 4.170 -0.004 0.000 0.245 22 I C 2.547 178.758 176.117 0.157 0.000 1.100 22 I CA 1.667 63.134 61.300 0.278 0.000 1.374 22 I CB -0.423 37.674 38.000 0.163 0.000 1.057 22 I HN 0.267 nan 8.210 nan 0.000 0.413 23 K N 0.129 120.567 120.400 0.063 0.000 2.097 23 K HA -0.109 4.209 4.320 -0.004 0.000 0.205 23 K C 2.096 178.632 176.600 -0.106 0.000 1.050 23 K CA 1.746 58.024 56.287 -0.016 0.000 0.938 23 K CB -0.169 32.313 32.500 -0.031 0.000 0.718 23 K HN 0.303 nan 8.250 nan 0.000 0.442 24 T N -0.298 114.148 114.554 -0.181 0.000 2.812 24 T HA -0.083 4.265 4.350 -0.004 0.000 0.264 24 T C 1.205 175.535 174.700 -0.616 0.000 1.042 24 T CA 1.246 63.057 62.100 -0.481 0.000 1.140 24 T CB -0.115 68.286 68.868 -0.779 0.000 0.870 24 T HN 0.223 nan 8.240 nan 0.000 0.445 25 Y N -0.794 119.387 120.300 -0.200 0.000 2.483 25 Y HA 0.284 4.828 4.550 -0.011 0.000 0.258 25 Y C 1.641 177.265 175.900 -0.460 0.000 1.083 25 Y CA -0.079 57.781 58.100 -0.400 0.000 1.283 25 Y CB 0.424 38.563 38.460 -0.535 0.000 1.178 25 Y HN 0.276 nan 8.280 nan 0.000 0.515 26 H N 0.131 119.265 119.070 0.106 0.000 2.469 26 H HA 0.266 4.818 4.556 -0.005 0.000 0.286 26 H C -0.222 175.164 175.328 0.096 0.000 1.106 26 H CA -0.059 56.044 56.048 0.092 0.000 1.055 26 H CB 0.394 30.217 29.762 0.102 0.000 1.618 26 H HN 0.220 nan 8.280 nan 0.000 0.559 27 Q N 1.225 121.088 119.800 0.104 0.000 2.261 27 Q HA 0.210 4.548 4.340 -0.004 0.000 0.252 27 Q C 0.034 176.091 176.000 0.096 0.000 0.915 27 Q CA -0.410 55.429 55.803 0.060 0.000 0.915 27 Q CB 1.365 30.059 28.738 -0.073 0.000 1.204 27 Q HN 0.321 nan 8.270 nan 0.000 0.421 28 F N -1.254 118.670 119.950 -0.044 0.000 2.470 28 F HA 0.512 5.037 4.527 -0.005 0.000 0.329 28 F C 0.070 175.839 175.800 -0.052 0.000 1.072 28 F CA -1.156 56.810 58.000 -0.057 0.000 0.989 28 F CB 1.003 39.962 39.000 -0.069 0.000 1.193 28 F HN 0.294 nan 8.300 nan 0.000 0.481 29 E N 3.203 123.438 120.200 0.059 0.000 2.001 29 E HA 0.263 4.611 4.350 -0.004 0.000 0.279 29 E C -2.372 174.269 176.600 0.069 0.000 1.045 29 E CA -1.965 54.428 56.400 -0.012 0.000 0.833 29 E CB 0.374 30.073 29.700 -0.001 0.000 1.077 29 E HN 0.392 nan 8.360 nan 0.000 0.397 30 P HA -0.039 nan 4.420 nan 0.000 0.265 30 P C -0.735 176.607 177.300 0.071 0.000 1.187 30 P CA 0.499 63.660 63.100 0.101 0.000 0.766 30 P CB 0.488 32.194 31.700 0.011 0.000 0.820 31 D N 2.444 122.894 120.400 0.083 0.000 2.711 31 D HA 0.065 4.702 4.640 -0.004 0.000 0.204 31 D C -2.245 174.083 176.300 0.047 0.000 1.257 31 D CA -1.237 52.794 54.000 0.051 0.000 0.808 31 D CB 1.384 42.211 40.800 0.046 0.000 1.780 31 D HN 0.074 nan 8.370 nan 0.000 0.537 32 P HA -0.058 nan 4.420 nan 0.000 0.221 32 P C 1.039 178.358 177.300 0.032 0.000 1.150 32 P CA 1.059 64.178 63.100 0.032 0.000 0.800 32 P CB 0.052 31.767 31.700 0.026 0.000 0.787 33 T N -3.537 111.037 114.554 0.033 0.000 3.129 33 T HA 0.076 4.423 4.350 -0.004 0.000 0.251 33 T C 0.769 175.495 174.700 0.044 0.000 1.117 33 T CA 0.186 62.307 62.100 0.036 0.000 1.034 33 T CB -0.985 67.902 68.868 0.033 0.000 0.968 33 T HN 0.234 nan 8.240 nan 0.000 0.526 34 T N -0.768 113.812 114.554 0.043 0.000 2.885 34 T HA 0.571 4.919 4.350 -0.004 0.000 0.285 34 T C -0.436 174.284 174.700 0.033 0.000 1.019 34 T CA -1.019 61.109 62.100 0.046 0.000 1.010 34 T CB 1.355 70.248 68.868 0.041 0.000 1.022 34 T HN 0.271 nan 8.240 nan 0.000 0.466 35 C N 4.178 123.506 119.300 0.047 0.000 2.319 35 C HA 0.865 5.322 4.460 -0.004 0.000 0.335 35 C C 0.500 175.432 174.990 -0.097 0.000 1.274 35 C CA 0.109 59.137 59.018 0.016 0.000 1.806 35 C CB -0.601 27.209 27.740 0.117 0.000 2.329 35 C HN 1.210 nan 8.230 nan 0.000 0.524 36 T N 2.521 116.907 114.554 -0.280 0.000 2.906 36 T HA 0.791 5.139 4.350 -0.004 0.000 0.295 36 T C -0.646 173.630 174.700 -0.706 0.000 1.061 36 T CA -0.522 61.246 62.100 -0.552 0.000 1.000 36 T CB 1.691 70.228 68.868 -0.552 0.000 1.103 36 T HN 1.039 nan 8.240 nan 0.000 0.486 37 S N 0.820 115.973 115.700 -0.912 0.000 2.565 37 S HA 0.601 5.069 4.470 -0.004 0.000 0.274 37 S C -2.344 171.984 174.600 -0.455 0.000 1.144 37 S CA -0.843 56.969 58.200 -0.646 0.000 0.849 37 S CB 1.496 64.371 63.200 -0.542 0.000 1.103 37 S HN 1.120 nan 8.310 nan 0.000 0.455 38 L N 4.864 125.951 121.223 -0.226 0.000 2.349 38 L HA 0.737 5.074 4.340 -0.004 0.000 0.278 38 L C -1.538 175.307 176.870 -0.041 0.000 0.996 38 L CA -0.459 54.312 54.840 -0.115 0.000 0.825 38 L CB 1.248 43.240 42.059 -0.112 0.000 1.243 38 L HN 0.632 nan 8.230 nan 0.000 0.412 39 I N 3.697 124.275 120.570 0.014 0.000 2.493 39 I HA 0.589 4.757 4.170 -0.004 0.000 0.298 39 I C 0.337 176.468 176.117 0.023 0.000 0.998 39 I CA -0.261 61.066 61.300 0.044 0.000 1.137 39 I CB 1.866 39.929 38.000 0.105 0.000 1.310 39 I HN 0.766 nan 8.210 nan 0.000 0.445 40 T N 2.517 117.086 114.554 0.024 0.000 2.907 40 T HA 0.738 5.086 4.350 -0.004 0.000 0.292 40 T C -0.813 173.907 174.700 0.034 0.000 1.043 40 T CA -0.754 61.359 62.100 0.022 0.000 1.003 40 T CB 2.701 71.576 68.868 0.012 0.000 1.084 40 T HN 0.487 nan 8.240 nan 0.000 0.483 41 Q N 0.827 120.649 119.800 0.037 0.000 2.280 41 Q HA 0.416 4.753 4.340 -0.004 0.000 0.259 41 Q C -1.321 174.691 176.000 0.020 0.000 0.964 41 Q CA -0.461 55.360 55.803 0.030 0.000 0.844 41 Q CB 1.907 30.673 28.738 0.046 0.000 1.334 41 Q HN 0.827 nan 8.270 nan 0.000 0.423 42 R N 4.231 124.719 120.500 -0.021 0.000 2.297 42 R HA 0.651 4.988 4.340 -0.004 0.000 0.308 42 R C -0.866 175.351 176.300 -0.139 0.000 1.029 42 R CA -0.255 55.804 56.100 -0.068 0.000 0.929 42 R CB 0.663 30.866 30.300 -0.163 0.000 1.046 42 R HN 0.753 nan 8.270 nan 0.000 0.461 43 I N 4.191 124.690 120.570 -0.119 0.000 2.478 43 I HA 0.189 4.356 4.170 -0.004 0.000 0.287 43 I C -0.280 175.762 176.117 -0.124 0.000 1.042 43 I CA -0.875 60.361 61.300 -0.106 0.000 1.067 43 I CB 1.956 39.958 38.000 0.003 0.000 1.233 43 I HN 0.597 nan 8.210 nan 0.000 0.431 44 H N 5.958 125.082 119.070 0.090 0.000 2.799 44 H HA 0.577 5.131 4.556 -0.004 0.000 0.225 44 H C -0.148 175.237 175.328 0.096 0.000 1.904 44 H CA -0.054 56.056 56.048 0.103 0.000 1.344 44 H CB 0.092 29.877 29.762 0.038 0.000 1.744 44 H HN 0.672 nan 8.280 nan 0.000 0.542 45 A N 2.306 125.226 122.820 0.167 0.000 2.609 45 A HA 0.574 4.892 4.320 -0.004 0.000 0.291 45 A C -2.859 174.791 177.584 0.109 0.000 1.096 45 A CA -1.760 50.350 52.037 0.123 0.000 0.684 45 A CB 1.592 20.644 19.000 0.087 0.000 1.282 45 A HN 0.075 nan 8.150 nan 0.000 0.412 46 P HA 0.335 nan 4.420 nan 0.000 0.272 46 P C 0.802 178.136 177.300 0.058 0.000 1.230 46 P CA 0.528 63.665 63.100 0.062 0.000 0.788 46 P CB 0.845 32.575 31.700 0.050 0.000 0.949 47 A N 1.809 124.651 122.820 0.036 0.000 2.015 47 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 47 A C 2.005 179.644 177.584 0.092 0.000 1.163 47 A CA 1.988 54.052 52.037 0.046 0.000 0.646 47 A CB -1.604 17.386 19.000 -0.016 0.000 0.806 47 A HN 0.604 nan 8.150 nan 0.000 0.448 48 S N -0.829 114.915 115.700 0.072 0.000 2.481 48 S HA -0.020 4.448 4.470 -0.004 0.000 0.231 48 S C 1.486 176.153 174.600 0.111 0.000 0.996 48 S CA 1.196 59.458 58.200 0.103 0.000 0.942 48 S CB -0.299 62.937 63.200 0.061 0.000 0.768 48 S HN 0.235 nan 8.310 nan 0.000 0.520 49 V N 0.880 120.846 119.914 0.086 0.000 2.575 49 V HA 0.047 4.165 4.120 -0.004 0.000 0.242 49 V C 2.533 178.663 176.094 0.059 0.000 1.045 49 V CA 0.845 63.185 62.300 0.067 0.000 1.065 49 V CB -0.362 31.492 31.823 0.053 0.000 0.717 49 V HN 0.402 nan 8.190 nan 0.000 0.467 50 V N 0.062 120.020 119.914 0.073 0.000 2.261 50 V HA -0.292 3.825 4.120 -0.004 0.000 0.246 50 V C 2.165 178.301 176.094 0.069 0.000 1.047 50 V CA 2.539 64.867 62.300 0.047 0.000 1.015 50 V CB -0.764 31.096 31.823 0.061 0.000 0.642 50 V HN 0.802 nan 8.190 nan 0.000 0.446 51 W N 2.055 123.326 121.300 -0.049 0.000 2.338 51 W HA -0.147 4.518 4.660 0.009 0.000 0.304 51 W C -0.574 175.924 176.519 -0.035 0.000 1.212 51 W CA 1.848 59.168 57.345 -0.042 0.000 1.264 51 W CB -1.498 27.947 29.460 -0.025 0.000 1.142 51 W HN 0.353 nan 8.180 nan 0.000 0.512 52 P HA -0.198 nan 4.420 nan 0.000 0.218 52 P C 1.892 179.021 177.300 -0.285 0.000 1.148 52 P CA 1.860 64.781 63.100 -0.297 0.000 0.822 52 P CB -0.434 31.219 31.700 -0.078 0.000 0.784 53 L N -1.577 119.519 121.223 -0.212 0.000 2.083 53 L HA -0.148 4.190 4.340 -0.004 0.000 0.209 53 L C 2.392 179.123 176.870 -0.231 0.000 1.083 53 L CA 1.362 56.087 54.840 -0.192 0.000 0.752 53 L CB -0.670 41.260 42.059 -0.215 0.000 0.899 53 L HN -0.071 nan 8.230 nan 0.000 0.433 54 I N -0.868 119.486 120.570 -0.360 0.000 2.406 54 I HA -0.199 3.969 4.170 -0.004 0.000 0.249 54 I C 2.686 178.612 176.117 -0.318 0.000 1.122 54 I CA 0.620 61.760 61.300 -0.267 0.000 1.431 54 I CB -0.109 37.764 38.000 -0.211 0.000 1.087 54 I HN 0.159 nan 8.210 nan 0.000 0.424 55 R N 1.699 121.783 120.500 -0.694 0.000 2.148 55 R HA -0.083 4.254 4.340 -0.004 0.000 0.223 55 R C 1.306 177.442 176.300 -0.274 0.000 1.088 55 R CA 0.729 56.402 56.100 -0.711 0.000 0.985 55 R CB -0.324 29.259 30.300 -1.194 0.000 0.880 55 R HN -0.025 nan 8.270 nan 0.000 0.451 56 R N 0.974 121.347 120.500 -0.212 0.000 2.853 56 R HA -0.009 4.329 4.340 -0.004 0.000 0.238 56 R C 0.364 176.645 176.300 -0.032 0.000 1.538 56 R CA -0.046 55.994 56.100 -0.100 0.000 1.166 56 R CB -1.360 28.868 30.300 -0.120 0.000 1.201 56 R HN 0.201 nan 8.270 nan 0.000 0.606 57 F N 2.141 122.012 119.950 -0.132 0.000 2.154 57 F HA -0.245 4.280 4.527 -0.004 0.000 0.301 57 F C 1.508 177.235 175.800 -0.122 0.000 1.087 57 F CA 2.464 60.393 58.000 -0.119 0.000 1.274 57 F CB 0.133 39.081 39.000 -0.087 0.000 1.009 57 F HN 0.664 nan 8.300 nan 0.000 0.485 58 D N -1.453 118.894 120.400 -0.089 0.000 2.363 58 D HA -0.119 4.519 4.640 -0.004 0.000 0.226 58 D C 0.214 176.396 176.300 -0.196 0.000 1.020 58 D CA 0.417 54.323 54.000 -0.157 0.000 0.892 58 D CB -1.136 39.633 40.800 -0.051 0.000 0.900 58 D HN 0.426 nan 8.370 nan 0.000 0.531 59 N N 0.448 119.029 118.700 -0.198 0.000 2.844 59 N HA 0.143 4.881 4.740 -0.004 0.000 0.268 59 N C -2.208 173.187 175.510 -0.192 0.000 1.574 59 N CA -1.353 51.583 53.050 -0.190 0.000 0.838 59 N CB 1.460 39.838 38.487 -0.182 0.000 1.177 59 N HN -0.098 nan 8.380 nan 0.000 0.495 60 P HA 0.069 nan 4.420 nan 0.000 0.245 60 P C 0.229 177.317 177.300 -0.352 0.000 1.206 60 P CA 0.550 63.438 63.100 -0.353 0.000 0.781 60 P CB 0.525 31.951 31.700 -0.456 0.000 0.994 61 E N 0.596 120.654 120.200 -0.237 0.000 2.150 61 E HA -0.077 4.271 4.350 -0.004 0.000 0.193 61 E C 2.055 178.557 176.600 -0.164 0.000 0.985 61 E CA 0.788 57.069 56.400 -0.198 0.000 0.814 61 E CB -0.678 28.937 29.700 -0.142 0.000 0.752 61 E HN 0.245 nan 8.360 nan 0.000 0.466 62 R N -0.027 120.408 120.500 -0.109 0.000 2.200 62 R HA -0.159 4.179 4.340 -0.004 0.000 0.234 62 R C 1.212 177.534 176.300 0.036 0.000 1.127 62 R CA 1.658 57.738 56.100 -0.033 0.000 0.989 62 R CB -0.243 30.044 30.300 -0.022 0.000 0.869 62 R HN 0.507 nan 8.270 nan 0.000 0.459 63 Y N -1.832 118.374 120.300 -0.155 0.000 2.666 63 Y HA 0.447 4.995 4.550 -0.003 0.000 0.260 63 Y C -0.603 175.163 175.900 -0.222 0.000 1.089 63 Y CA -0.887 57.112 58.100 -0.168 0.000 1.246 63 Y CB 0.487 38.882 38.460 -0.108 0.000 1.353 63 Y HN -0.316 nan 8.280 nan 0.000 0.558 64 K N 1.748 121.839 120.400 -0.515 0.000 2.270 64 K HA 0.322 4.639 4.320 -0.004 0.000 0.255 64 K C -0.929 175.464 176.600 -0.345 0.000 0.936 64 K CA -0.908 55.102 56.287 -0.462 0.000 0.809 64 K CB 1.425 33.628 32.500 -0.496 0.000 1.131 64 K HN 0.159 nan 8.250 nan 0.000 0.427 65 H N 1.454 120.430 119.070 -0.158 0.000 2.607 65 H HA 0.114 4.668 4.556 -0.004 0.000 0.367 65 H C 0.306 175.564 175.328 -0.117 0.000 1.181 65 H CA 0.278 56.162 56.048 -0.273 0.000 1.402 65 H CB 0.394 29.886 29.762 -0.450 0.000 1.474 65 H HN 0.615 nan 8.280 nan 0.000 0.596 66 F N -1.635 118.361 119.950 0.078 0.000 2.953 66 F HA -0.224 4.300 4.527 -0.004 0.000 0.292 66 F C 0.085 175.868 175.800 -0.028 0.000 0.747 66 F CA 0.053 58.063 58.000 0.017 0.000 1.222 66 F CB -2.073 36.934 39.000 0.013 0.000 1.457 66 F HN 0.141 nan 8.300 nan 0.000 0.383 67 V N 1.242 121.184 119.914 0.047 0.000 2.334 67 V HA 0.123 4.241 4.120 -0.004 0.000 0.267 67 V C 1.301 177.384 176.094 -0.019 0.000 1.040 67 V CA -0.079 62.211 62.300 -0.016 0.000 0.866 67 V CB 1.520 33.281 31.823 -0.103 0.000 1.019 67 V HN 0.326 nan 8.190 nan 0.000 0.468 68 K N 4.404 124.805 120.400 0.002 0.000 2.243 68 K HA 0.154 4.471 4.320 -0.004 0.000 0.201 68 K C 0.887 177.472 176.600 -0.025 0.000 1.051 68 K CA 0.650 56.936 56.287 -0.003 0.000 0.970 68 K CB 0.356 32.865 32.500 0.015 0.000 0.755 68 K HN 0.551 nan 8.250 nan 0.000 0.465 69 R N -0.365 120.111 120.500 -0.040 0.000 2.728 69 R HA 0.188 4.526 4.340 -0.004 0.000 0.259 69 R C -2.346 173.909 176.300 -0.075 0.000 1.057 69 R CA -0.551 55.519 56.100 -0.051 0.000 0.908 69 R CB 1.516 31.796 30.300 -0.033 0.000 1.259 69 R HN 0.200 nan 8.270 nan 0.000 0.472 70 C N 4.101 123.347 119.300 -0.090 0.000 2.811 70 C HA 0.745 5.202 4.460 -0.004 0.000 0.352 70 C C -1.452 173.478 174.990 -0.100 0.000 1.098 70 C CA -0.529 58.419 59.018 -0.117 0.000 1.295 70 C CB 1.194 28.825 27.740 -0.183 0.000 1.758 70 C HN 0.971 nan 8.230 nan 0.000 0.488 71 R N 5.181 125.632 120.500 -0.082 0.000 2.740 71 R HA 0.753 5.090 4.340 -0.004 0.000 0.273 71 R C -1.751 174.529 176.300 -0.035 0.000 0.998 71 R CA -0.946 55.122 56.100 -0.053 0.000 0.900 71 R CB 1.050 31.331 30.300 -0.031 0.000 1.223 71 R HN 0.658 nan 8.270 nan 0.000 0.466 72 L N 3.534 124.752 121.223 -0.007 0.000 2.331 72 L HA 0.315 4.653 4.340 -0.004 0.000 0.278 72 L C 1.406 178.294 176.870 0.031 0.000 1.106 72 L CA -0.413 54.448 54.840 0.034 0.000 0.824 72 L CB 1.169 43.264 42.059 0.060 0.000 1.142 72 L HN 0.770 nan 8.230 nan 0.000 0.443 73 I N -1.398 119.199 120.570 0.044 0.000 3.941 73 I HA 0.266 4.433 4.170 -0.004 0.000 0.321 73 I C 0.605 176.746 176.117 0.040 0.000 1.284 73 I CA 0.144 61.465 61.300 0.035 0.000 1.226 73 I CB 0.831 38.851 38.000 0.033 0.000 1.045 73 I HN 0.473 nan 8.210 nan 0.000 0.420 74 S N 0.313 116.045 115.700 0.053 0.000 2.535 74 S HA 0.681 5.149 4.470 -0.004 0.000 0.272 74 S C -0.250 174.378 174.600 0.047 0.000 1.149 74 S CA 0.264 58.490 58.200 0.045 0.000 0.888 74 S CB 1.220 64.447 63.200 0.045 0.000 1.110 74 S HN 1.071 nan 8.310 nan 0.000 0.463 75 G N 3.275 112.093 108.800 0.031 0.000 2.796 75 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.571 75 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.571 75 G C -0.672 174.244 174.900 0.027 0.000 1.370 75 G CA 0.201 45.313 45.100 0.021 0.000 0.856 75 G HN 0.672 nan 8.290 nan 0.000 0.538 76 D N 0.330 120.740 120.400 0.017 0.000 2.503 76 D HA 0.438 5.076 4.640 -0.004 0.000 0.218 76 D C 1.651 177.966 176.300 0.024 0.000 1.183 76 D CA 1.600 55.612 54.000 0.019 0.000 0.827 76 D CB 0.460 41.266 40.800 0.009 0.000 1.034 76 D HN 1.857 nan 8.370 nan 0.000 0.510 77 G N 0.579 109.395 108.800 0.027 0.000 2.260 77 G HA2 -0.177 3.780 3.960 -0.004 0.000 0.179 77 G HA3 -0.177 3.780 3.960 -0.004 0.000 0.179 77 G C 0.005 174.879 174.900 -0.044 0.000 1.002 77 G CA -0.449 44.670 45.100 0.033 0.000 0.677 77 G HN 0.162 nan 8.290 nan 0.000 0.486 78 D N -0.006 120.357 120.400 -0.062 0.000 2.478 78 D HA 0.525 5.163 4.640 -0.004 0.000 0.263 78 D C 0.986 177.200 176.300 -0.143 0.000 1.153 78 D CA -0.491 53.456 54.000 -0.088 0.000 1.038 78 D CB 1.156 41.925 40.800 -0.052 0.000 1.120 78 D HN 0.077 nan 8.370 nan 0.000 0.564 79 V N 0.408 120.244 119.914 -0.131 0.000 2.644 79 V HA 0.274 4.391 4.120 -0.004 0.000 0.305 79 V C 1.580 177.615 176.094 -0.099 0.000 1.053 79 V CA 1.914 64.135 62.300 -0.132 0.000 1.186 79 V CB 0.329 32.100 31.823 -0.087 0.000 0.895 79 V HN 0.945 nan 8.190 nan 0.000 0.490 80 G N 3.690 112.428 108.800 -0.104 0.000 2.232 80 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.226 80 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.226 80 G C 0.419 175.288 174.900 -0.053 0.000 0.996 80 G CA 0.097 45.165 45.100 -0.052 0.000 0.626 80 G HN 0.779 nan 8.290 nan 0.000 0.509 81 S N -0.249 115.383 115.700 -0.113 0.000 2.568 81 S HA 0.474 4.942 4.470 -0.004 0.000 0.282 81 S C 0.290 174.920 174.600 0.050 0.000 1.338 81 S CA 0.311 58.486 58.200 -0.043 0.000 1.045 81 S CB 1.941 65.110 63.200 -0.051 0.000 0.873 81 S HN 0.891 nan 8.310 nan 0.000 0.516 82 V N 3.970 123.985 119.914 0.168 0.000 2.531 82 V HA 0.471 4.589 4.120 -0.004 0.000 0.301 82 V C 0.026 176.263 176.094 0.238 0.000 1.034 82 V CA -0.905 61.538 62.300 0.240 0.000 0.865 82 V CB 1.594 33.500 31.823 0.138 0.000 0.995 82 V HN 0.911 nan 8.190 nan 0.000 0.424 83 R N 3.069 123.714 120.500 0.243 0.000 2.604 83 R HA 0.737 5.075 4.340 -0.004 0.000 0.287 83 R C -0.523 175.767 176.300 -0.016 0.000 0.970 83 R CA -0.746 55.362 56.100 0.014 0.000 0.946 83 R CB 2.070 32.191 30.300 -0.299 0.000 1.127 83 R HN 0.804 nan 8.270 nan 0.000 0.473 84 E N 2.306 122.485 120.200 -0.034 0.000 2.113 84 E HA 0.305 4.653 4.350 -0.004 0.000 0.273 84 E C -1.059 175.503 176.600 -0.064 0.000 0.924 84 E CA -1.019 55.364 56.400 -0.028 0.000 0.764 84 E CB 1.836 31.535 29.700 -0.002 0.000 1.104 84 E HN 0.334 nan 8.360 nan 0.000 0.406 85 V N 3.625 123.496 119.914 -0.071 0.000 2.407 85 V HA 0.206 4.324 4.120 -0.004 0.000 0.278 85 V C 0.146 176.223 176.094 -0.028 0.000 1.037 85 V CA -0.662 61.585 62.300 -0.089 0.000 0.900 85 V CB 1.429 33.169 31.823 -0.137 0.000 0.983 85 V HN 0.762 nan 8.190 nan 0.000 0.459 86 T N 5.072 119.611 114.554 -0.025 0.000 2.727 86 T HA 0.424 4.772 4.350 -0.004 0.000 0.298 86 T C -0.090 174.624 174.700 0.023 0.000 0.942 86 T CA -0.218 61.886 62.100 0.007 0.000 0.997 86 T CB 0.791 69.659 68.868 -0.000 0.000 0.917 86 T HN 0.390 nan 8.240 nan 0.000 0.487 87 V N 4.902 124.855 119.914 0.064 0.000 2.427 87 V HA 0.443 4.560 4.120 -0.004 0.000 0.286 87 V C 0.448 176.603 176.094 0.103 0.000 1.034 87 V CA -0.707 61.643 62.300 0.084 0.000 0.893 87 V CB 1.690 33.560 31.823 0.079 0.000 0.982 87 V HN 0.878 nan 8.190 nan 0.000 0.452 88 I N 4.046 124.693 120.570 0.128 0.000 3.266 88 I HA 0.140 4.307 4.170 -0.004 0.000 0.346 88 I C 1.427 177.616 176.117 0.120 0.000 1.458 88 I CA 0.104 61.477 61.300 0.121 0.000 0.997 88 I CB 0.600 38.675 38.000 0.125 0.000 1.733 88 I HN 0.745 nan 8.210 nan 0.000 0.507 89 S N 0.020 115.676 115.700 -0.074 0.000 2.650 89 S HA 0.442 4.909 4.470 -0.004 0.000 0.219 89 S C 0.707 175.156 174.600 -0.252 0.000 0.960 89 S CA 0.045 57.952 58.200 -0.487 0.000 0.925 89 S CB 0.174 62.991 63.200 -0.639 0.000 0.775 89 S HN 0.532 nan 8.310 nan 0.000 0.525 90 G N 0.162 108.911 108.800 -0.084 0.000 2.559 90 G HA2 0.548 4.506 3.960 -0.004 0.000 0.291 90 G HA3 0.548 4.506 3.960 -0.004 0.000 0.291 90 G C -1.996 172.894 174.900 -0.016 0.000 1.424 90 G CA -1.069 43.998 45.100 -0.056 0.000 0.786 90 G HN 0.255 nan 8.290 nan 0.000 0.485 91 L N 1.901 123.114 121.223 -0.017 0.000 2.341 91 L HA 0.545 4.883 4.340 -0.004 0.000 0.278 91 L C -1.551 175.308 176.870 -0.019 0.000 1.005 91 L CA -1.463 53.372 54.840 -0.008 0.000 0.818 91 L CB 1.910 43.968 42.059 -0.002 0.000 1.259 91 L HN 0.488 nan 8.230 nan 0.000 0.418 92 P HA 0.425 nan 4.420 nan 0.000 0.278 92 P C -0.547 176.748 177.300 -0.008 0.000 1.258 92 P CA -0.590 62.503 63.100 -0.011 0.000 0.811 92 P CB 0.982 32.674 31.700 -0.014 0.000 1.063 93 A N 1.221 124.043 122.820 0.005 0.000 2.583 93 A HA 0.320 4.638 4.320 -0.004 0.000 0.231 93 A C 0.533 178.119 177.584 0.003 0.000 1.065 93 A CA 0.398 52.446 52.037 0.017 0.000 0.760 93 A CB -0.523 18.490 19.000 0.022 0.000 1.001 93 A HN 0.562 nan 8.150 nan 0.000 0.509 94 S N -0.939 114.776 115.700 0.025 0.000 2.715 94 S HA 0.771 5.239 4.470 -0.004 0.000 0.307 94 S C -0.306 174.321 174.600 0.045 0.000 1.119 94 S CA -0.508 57.680 58.200 -0.021 0.000 0.937 94 S CB 1.896 65.005 63.200 -0.151 0.000 1.150 94 S HN 0.816 nan 8.310 nan 0.000 0.521 95 T N 1.466 116.028 114.554 0.014 0.000 2.824 95 T HA 0.537 4.885 4.350 -0.004 0.000 0.282 95 T C -0.787 173.994 174.700 0.134 0.000 0.993 95 T CA -0.446 61.693 62.100 0.064 0.000 0.967 95 T CB 1.551 70.431 68.868 0.020 0.000 0.960 95 T HN 0.367 nan 8.240 nan 0.000 0.441 96 S N 2.269 118.060 115.700 0.151 0.000 2.530 96 S HA 0.498 4.965 4.470 -0.004 0.000 0.322 96 S C -0.254 174.391 174.600 0.075 0.000 1.085 96 S CA -0.581 57.706 58.200 0.146 0.000 1.096 96 S CB 0.352 63.610 63.200 0.096 0.000 0.988 96 S HN 0.656 nan 8.310 nan 0.000 0.466 97 T N 5.383 119.993 114.554 0.094 0.000 2.743 97 T HA 0.419 4.766 4.350 -0.004 0.000 0.293 97 T C -0.567 174.221 174.700 0.146 0.000 0.945 97 T CA -0.437 61.718 62.100 0.091 0.000 1.030 97 T CB 0.676 69.594 68.868 0.083 0.000 0.912 97 T HN 0.654 nan 8.240 nan 0.000 0.483 98 E N 1.966 122.264 120.200 0.162 0.000 2.292 98 E HA 0.477 4.824 4.350 -0.004 0.000 0.272 98 E C -0.578 176.273 176.600 0.417 0.000 0.881 98 E CA -0.891 55.687 56.400 0.295 0.000 0.754 98 E CB 2.635 32.458 29.700 0.203 0.000 1.201 98 E HN 0.339 nan 8.360 nan 0.000 0.425 99 R N 2.525 123.291 120.500 0.443 0.000 2.562 99 R HA 0.356 4.694 4.340 -0.004 0.000 0.298 99 R C -1.216 175.209 176.300 0.208 0.000 0.961 99 R CA -0.946 55.333 56.100 0.298 0.000 0.881 99 R CB 0.954 31.360 30.300 0.177 0.000 1.159 99 R HN 0.368 nan 8.270 nan 0.000 0.450 100 L N 4.568 125.641 121.223 -0.250 0.000 2.385 100 L HA 0.167 4.505 4.340 -0.004 0.000 0.281 100 L C 0.497 177.303 176.870 -0.106 0.000 1.106 100 L CA 0.691 55.265 54.840 -0.444 0.000 0.856 100 L CB 0.923 42.347 42.059 -1.058 0.000 1.186 100 L HN 0.758 nan 8.230 nan 0.000 0.453 101 E N 4.661 124.900 120.200 0.065 0.000 2.166 101 E HA 0.102 4.450 4.350 -0.004 0.000 0.192 101 E C -0.496 176.223 176.600 0.197 0.000 0.967 101 E CA 0.627 57.099 56.400 0.121 0.000 0.840 101 E CB 0.488 30.275 29.700 0.145 0.000 0.795 101 E HN 0.505 nan 8.360 nan 0.000 0.470 102 F N 0.041 120.007 119.950 0.027 0.000 2.635 102 F HA 0.372 4.893 4.527 -0.009 0.000 0.314 102 F C -1.728 174.115 175.800 0.072 0.000 1.119 102 F CA -0.830 57.195 58.000 0.042 0.000 1.000 102 F CB 1.466 40.497 39.000 0.052 0.000 1.278 102 F HN -0.375 nan 8.300 nan 0.000 0.446 103 V N 4.545 124.058 119.914 -0.669 0.000 2.808 103 V HA 0.399 4.516 4.120 -0.004 0.000 0.308 103 V C -1.652 174.054 176.094 -0.648 0.000 1.099 103 V CA -0.703 61.370 62.300 -0.378 0.000 0.920 103 V CB 1.995 33.763 31.823 -0.092 0.000 1.014 103 V HN 0.699 nan 8.190 nan 0.000 0.425 104 D N 2.739 122.958 120.400 -0.301 0.000 2.440 104 D HA 0.276 4.914 4.640 -0.004 0.000 0.252 104 D C 0.198 176.421 176.300 -0.129 0.000 1.180 104 D CA -0.297 53.593 54.000 -0.184 0.000 0.894 104 D CB 1.841 42.620 40.800 -0.035 0.000 1.111 104 D HN 0.501 nan 8.370 nan 0.000 0.544 105 D N 2.069 122.444 120.400 -0.041 0.000 2.144 105 D HA -0.146 4.492 4.640 -0.004 0.000 0.199 105 D C 1.105 177.254 176.300 -0.252 0.000 0.984 105 D CA 0.932 54.906 54.000 -0.042 0.000 0.834 105 D CB 0.438 41.298 40.800 0.100 0.000 0.955 105 D HN 0.500 nan 8.370 nan 0.000 0.465 106 D N -0.143 120.175 120.400 -0.136 0.000 2.097 106 D HA -0.114 4.523 4.640 -0.004 0.000 0.195 106 D C 1.602 177.719 176.300 -0.304 0.000 0.989 106 D CA 1.067 54.963 54.000 -0.173 0.000 0.827 106 D CB -0.343 40.416 40.800 -0.069 0.000 0.966 106 D HN 0.381 nan 8.370 nan 0.000 0.456 107 H N -0.272 118.639 119.070 -0.265 0.000 2.539 107 H HA 0.302 4.848 4.556 -0.017 0.000 0.269 107 H C -0.123 174.911 175.328 -0.489 0.000 0.980 107 H CA -0.000 55.880 56.048 -0.279 0.000 1.152 107 H CB 0.189 29.858 29.762 -0.156 0.000 1.407 107 H HN -0.060 nan 8.280 nan 0.000 0.564 108 R N -0.096 119.979 120.500 -0.708 0.000 3.146 108 R HA -0.110 4.227 4.340 -0.004 0.000 0.250 108 R C -1.336 174.483 176.300 -0.802 0.000 0.912 108 R CA 0.183 55.405 56.100 -1.464 0.000 0.633 108 R CB -2.136 27.446 30.300 -1.197 0.000 1.180 108 R HN 0.038 nan 8.270 nan 0.000 0.464 109 V N 1.879 121.524 119.914 -0.448 0.000 2.656 109 V HA 0.683 4.801 4.120 -0.004 0.000 0.307 109 V C -0.070 176.229 176.094 0.343 0.000 1.051 109 V CA -0.842 61.432 62.300 -0.043 0.000 0.893 109 V CB 2.251 33.887 31.823 -0.312 0.000 0.999 109 V HN 0.342 nan 8.190 nan 0.000 0.426 110 L N 3.252 124.736 121.223 0.435 0.000 2.464 110 L HA 0.819 5.156 4.340 -0.004 0.000 0.266 110 L C -0.634 176.473 176.870 0.394 0.000 0.965 110 L CA 0.082 55.187 54.840 0.442 0.000 0.833 110 L CB 2.265 44.570 42.059 0.410 0.000 1.296 110 L HN 0.715 nan 8.230 nan 0.000 0.405 111 S N 3.796 119.731 115.700 0.392 0.000 2.500 111 S HA 0.810 5.278 4.470 -0.004 0.000 0.301 111 S C -0.997 173.814 174.600 0.353 0.000 1.092 111 S CA -0.500 57.879 58.200 0.298 0.000 1.030 111 S CB 1.092 64.411 63.200 0.197 0.000 1.031 111 S HN 0.518 nan 8.310 nan 0.000 0.483 112 F N 2.967 123.045 119.950 0.213 0.000 2.613 112 F HA 0.870 5.394 4.527 -0.005 0.000 0.314 112 F C -0.605 175.321 175.800 0.210 0.000 1.075 112 F CA -1.167 56.974 58.000 0.236 0.000 0.945 112 F CB 1.255 40.493 39.000 0.396 0.000 1.310 112 F HN 0.732 nan 8.300 nan 0.000 0.467 113 R N 2.121 122.797 120.500 0.293 0.000 2.854 113 R HA 0.762 5.099 4.340 -0.004 0.000 0.271 113 R C -1.770 174.757 176.300 0.379 0.000 0.994 113 R CA -0.971 55.238 56.100 0.182 0.000 0.945 113 R CB 2.070 32.439 30.300 0.115 0.000 1.194 113 R HN 0.832 nan 8.270 nan 0.000 0.476 114 I N 2.784 123.549 120.570 0.325 0.000 2.312 114 I HA 0.090 4.258 4.170 -0.004 0.000 0.291 114 I C 0.921 177.162 176.117 0.206 0.000 1.031 114 I CA -0.483 60.996 61.300 0.298 0.000 1.293 114 I CB 1.856 40.015 38.000 0.265 0.000 1.403 114 I HN 0.527 nan 8.210 nan 0.000 0.484 115 V N 5.537 125.561 119.914 0.182 0.000 2.326 115 V HA 0.140 4.258 4.120 -0.004 0.000 0.238 115 V C 1.057 177.216 176.094 0.108 0.000 1.038 115 V CA 0.922 63.302 62.300 0.134 0.000 1.032 115 V CB -0.119 31.778 31.823 0.124 0.000 0.675 115 V HN 0.839 nan 8.190 nan 0.000 0.467 116 G N -0.584 108.277 108.800 0.102 0.000 2.702 116 G HA2 0.630 4.588 3.960 -0.004 0.000 0.295 116 G HA3 0.630 4.588 3.960 -0.004 0.000 0.295 116 G C -0.577 174.372 174.900 0.083 0.000 1.446 116 G CA 0.212 45.360 45.100 0.079 0.000 0.983 116 G HN 0.537 nan 8.290 nan 0.000 0.520 117 G N 0.424 109.273 108.800 0.082 0.000 2.569 117 G HA2 0.583 4.541 3.960 -0.004 0.000 0.300 117 G HA3 0.583 4.541 3.960 -0.004 0.000 0.300 117 G C -0.310 174.600 174.900 0.016 0.000 1.269 117 G CA -0.585 44.577 45.100 0.103 0.000 0.959 117 G HN 0.457 nan 8.290 nan 0.000 0.478 118 E N -0.721 119.414 120.200 -0.109 0.000 2.496 118 E HA 0.174 4.522 4.350 -0.004 0.000 0.202 118 E C -0.060 176.262 176.600 -0.464 0.000 1.021 118 E CA -0.016 56.216 56.400 -0.280 0.000 1.015 118 E CB 0.398 29.896 29.700 -0.338 0.000 1.102 118 E HN 0.642 nan 8.360 nan 0.000 0.452 119 H N -0.533 118.545 119.070 0.014 0.000 2.784 119 H HA 0.322 4.876 4.556 -0.004 0.000 0.273 119 H C -0.047 175.303 175.328 0.036 0.000 1.112 119 H CA -0.263 55.798 56.048 0.022 0.000 1.162 119 H CB 0.515 30.313 29.762 0.060 0.000 1.586 119 H HN -0.035 nan 8.280 nan 0.000 0.548 120 R N 0.567 121.125 120.500 0.097 0.000 3.770 120 R HA -0.148 4.190 4.340 -0.004 0.000 0.305 120 R C -0.813 175.565 176.300 0.130 0.000 1.184 120 R CA 0.361 56.512 56.100 0.085 0.000 0.823 120 R CB -2.078 28.248 30.300 0.044 0.000 1.285 120 R HN 0.337 nan 8.270 nan 0.000 0.499 121 L N 1.161 122.479 121.223 0.157 0.000 2.719 121 L HA 0.207 4.545 4.340 -0.004 0.000 0.236 121 L C 0.700 177.673 176.870 0.173 0.000 1.285 121 L CA -0.247 54.691 54.840 0.164 0.000 1.222 121 L CB 0.295 42.414 42.059 0.099 0.000 1.493 121 L HN 0.059 nan 8.230 nan 0.000 0.415 122 K N 1.781 122.265 120.400 0.140 0.000 2.412 122 K HA 0.008 4.326 4.320 -0.004 0.000 0.281 122 K C 0.554 177.233 176.600 0.132 0.000 1.027 122 K CA 0.021 56.381 56.287 0.122 0.000 0.989 122 K CB 0.320 32.873 32.500 0.089 0.000 0.935 122 K HN 0.355 nan 8.250 nan 0.000 0.475 123 N N 1.935 120.709 118.700 0.124 0.000 2.725 123 N HA -0.295 4.443 4.740 -0.004 0.000 0.249 123 N C -1.079 174.498 175.510 0.111 0.000 1.103 123 N CA 0.846 53.958 53.050 0.103 0.000 0.707 123 N CB -1.735 36.794 38.487 0.070 0.000 1.043 123 N HN 0.573 nan 8.380 nan 0.000 0.553 124 Y N 1.465 121.789 120.300 0.041 0.000 2.632 124 Y HA 0.155 4.703 4.550 -0.003 0.000 0.329 124 Y C 0.635 176.506 175.900 -0.049 0.000 1.174 124 Y CA 0.570 58.675 58.100 0.008 0.000 1.469 124 Y CB 0.466 38.918 38.460 -0.012 0.000 1.242 124 Y HN 0.047 nan 8.280 nan 0.000 0.540 125 K N 4.614 124.669 120.400 -0.575 0.000 2.535 125 K HA 0.507 4.825 4.320 -0.004 0.000 0.250 125 K C -1.449 174.758 176.600 -0.656 0.000 0.948 125 K CA -0.625 55.367 56.287 -0.493 0.000 0.796 125 K CB 1.140 33.516 32.500 -0.207 0.000 1.216 125 K HN 0.708 nan 8.250 nan 0.000 0.432 126 S N 1.166 116.496 115.700 -0.618 0.000 2.600 126 S HA 0.726 5.194 4.470 -0.004 0.000 0.300 126 S C -0.905 173.641 174.600 -0.090 0.000 1.087 126 S CA -0.716 57.292 58.200 -0.321 0.000 0.965 126 S CB 1.934 64.993 63.200 -0.236 0.000 1.089 126 S HN 0.224 nan 8.310 nan 0.000 0.496 127 V N 1.665 121.615 119.914 0.060 0.000 2.577 127 V HA 0.620 4.738 4.120 -0.004 0.000 0.303 127 V C -0.588 175.671 176.094 0.275 0.000 1.042 127 V CA -0.424 61.949 62.300 0.121 0.000 0.872 127 V CB 1.896 33.716 31.823 -0.005 0.000 0.998 127 V HN 1.076 nan 8.190 nan 0.000 0.423 128 T N 3.282 118.009 114.554 0.289 0.000 2.812 128 T HA 0.588 4.935 4.350 -0.004 0.000 0.282 128 T C -0.210 174.660 174.700 0.283 0.000 0.990 128 T CA -0.528 61.772 62.100 0.334 0.000 0.960 128 T CB 1.557 70.621 68.868 0.326 0.000 0.948 128 T HN 0.843 nan 8.240 nan 0.000 0.438 129 S N 1.636 117.508 115.700 0.287 0.000 2.532 129 S HA 0.795 5.263 4.470 -0.004 0.000 0.301 129 S C -0.683 173.993 174.600 0.127 0.000 1.083 129 S CA -0.778 57.508 58.200 0.144 0.000 1.025 129 S CB 1.481 64.764 63.200 0.138 0.000 1.056 129 S HN 0.415 nan 8.310 nan 0.000 0.494 130 V N 3.349 123.292 119.914 0.049 0.000 2.378 130 V HA 0.499 4.617 4.120 -0.004 0.000 0.288 130 V C -0.829 175.247 176.094 -0.030 0.000 1.016 130 V CA -0.725 61.608 62.300 0.055 0.000 0.840 130 V CB 0.971 32.869 31.823 0.126 0.000 0.994 130 V HN 0.927 nan 8.190 nan 0.000 0.431 131 N N 3.794 122.495 118.700 0.001 0.000 2.354 131 N HA 0.381 5.118 4.740 -0.004 0.000 0.287 131 N C -0.748 174.703 175.510 -0.099 0.000 1.016 131 N CA -0.529 52.478 53.050 -0.072 0.000 0.871 131 N CB 3.013 41.481 38.487 -0.032 0.000 1.299 131 N HN 0.741 nan 8.380 nan 0.000 0.482 132 E N 1.784 121.856 120.200 -0.214 0.000 2.231 132 E HA 0.400 4.747 4.350 -0.004 0.000 0.277 132 E C -1.183 175.151 176.600 -0.442 0.000 0.999 132 E CA -0.445 55.830 56.400 -0.209 0.000 0.827 132 E CB 0.924 30.534 29.700 -0.150 0.000 1.101 132 E HN 0.298 nan 8.360 nan 0.000 0.393 133 F N 3.775 123.473 119.950 -0.420 0.000 2.482 133 F HA 0.392 4.924 4.527 0.007 0.000 0.331 133 F C -0.444 175.164 175.800 -0.321 0.000 1.115 133 F CA -0.961 56.764 58.000 -0.458 0.000 0.955 133 F CB 1.431 39.901 39.000 -0.882 0.000 1.136 133 F HN 0.324 nan 8.300 nan 0.000 0.452 134 L N 4.189 125.400 121.223 -0.020 0.000 2.365 134 L HA 0.523 4.861 4.340 -0.004 0.000 0.273 134 L C -0.835 176.074 176.870 0.065 0.000 1.000 134 L CA -0.479 54.369 54.840 0.013 0.000 0.819 134 L CB 1.505 43.550 42.059 -0.023 0.000 1.284 134 L HN 0.485 nan 8.230 nan 0.000 0.418 135 N N 3.831 122.581 118.700 0.084 0.000 2.408 135 N HA 0.137 4.875 4.740 -0.004 0.000 0.257 135 N C -0.667 174.873 175.510 0.051 0.000 1.064 135 N CA -0.063 53.037 53.050 0.082 0.000 0.952 135 N CB 0.792 39.337 38.487 0.096 0.000 1.093 135 N HN 0.760 nan 8.380 nan 0.000 0.490 136 Q N 2.175 122.000 119.800 0.042 0.000 2.395 136 Q HA -0.022 4.316 4.340 -0.004 0.000 0.271 136 Q C -0.231 175.787 176.000 0.030 0.000 1.026 136 Q CA 0.518 56.338 55.803 0.028 0.000 0.900 136 Q CB 0.616 29.369 28.738 0.024 0.000 1.266 136 Q HN 0.633 nan 8.270 nan 0.000 0.430 137 D N -0.283 120.131 120.400 0.023 0.000 3.773 137 D HA -0.252 4.386 4.640 -0.004 0.000 0.209 137 D C 1.054 177.368 176.300 0.024 0.000 1.054 137 D CA 2.214 56.227 54.000 0.022 0.000 2.299 137 D CB -1.597 39.217 40.800 0.024 0.000 1.196 137 D HN 0.624 nan 8.370 nan 0.000 0.473 138 S N 0.449 116.167 115.700 0.031 0.000 2.446 138 S HA 0.287 4.755 4.470 -0.004 0.000 0.225 138 S C 1.918 176.539 174.600 0.034 0.000 1.016 138 S CA 2.295 60.514 58.200 0.033 0.000 0.943 138 S CB 0.631 63.855 63.200 0.040 0.000 0.786 138 S HN 1.412 nan 8.310 nan 0.000 0.508 139 G N 1.306 110.127 108.800 0.035 0.000 2.212 139 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.266 139 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.266 139 G C 0.124 175.052 174.900 0.047 0.000 0.978 139 G CA 0.480 45.600 45.100 0.033 0.000 0.632 139 G HN 0.572 nan 8.290 nan 0.000 0.537 140 K N 0.538 120.976 120.400 0.064 0.000 2.436 140 K HA 0.416 4.734 4.320 -0.004 0.000 0.275 140 K C 0.649 177.322 176.600 0.123 0.000 0.999 140 K CA 0.729 57.071 56.287 0.092 0.000 0.980 140 K CB 1.651 34.212 32.500 0.101 0.000 0.919 140 K HN 0.895 nan 8.250 nan 0.000 0.484 141 V N 0.569 120.568 119.914 0.142 0.000 3.040 141 V HA 0.752 4.870 4.120 -0.004 0.000 0.312 141 V C -1.174 175.077 176.094 0.262 0.000 1.115 141 V CA -0.944 61.439 62.300 0.139 0.000 0.998 141 V CB 1.540 33.399 31.823 0.061 0.000 1.042 141 V HN 0.869 nan 8.190 nan 0.000 0.433 142 Y N -0.496 119.890 120.300 0.143 0.000 2.689 142 Y HA 0.915 5.465 4.550 0.001 0.000 0.333 142 Y C -0.560 175.416 175.900 0.128 0.000 1.190 142 Y CA -0.878 57.288 58.100 0.110 0.000 1.063 142 Y CB 1.419 39.927 38.460 0.080 0.000 1.294 142 Y HN 0.650 nan 8.280 nan 0.000 0.466 143 T N 1.640 116.317 114.554 0.205 0.000 2.863 143 T HA 0.606 4.954 4.350 -0.004 0.000 0.285 143 T C -1.421 173.406 174.700 0.212 0.000 1.009 143 T CA -0.676 61.506 62.100 0.137 0.000 0.989 143 T CB 1.721 70.646 68.868 0.095 0.000 1.004 143 T HN 0.581 nan 8.240 nan 0.000 0.455 144 V N 3.585 123.642 119.914 0.238 0.000 2.384 144 V HA 0.416 4.533 4.120 -0.004 0.000 0.287 144 V C -0.174 176.006 176.094 0.144 0.000 1.020 144 V CA -0.691 61.732 62.300 0.204 0.000 0.850 144 V CB 1.659 33.650 31.823 0.280 0.000 0.987 144 V HN 0.706 nan 8.190 nan 0.000 0.436 145 V N 6.953 126.928 119.914 0.101 0.000 2.439 145 V HA 0.460 4.578 4.120 -0.004 0.000 0.282 145 V C -0.080 176.058 176.094 0.073 0.000 1.039 145 V CA -0.434 61.923 62.300 0.094 0.000 0.913 145 V CB 1.497 33.371 31.823 0.085 0.000 0.983 145 V HN 0.611 nan 8.190 nan 0.000 0.460 146 L N 4.642 125.903 121.223 0.062 0.000 2.313 146 L HA 0.654 4.992 4.340 -0.004 0.000 0.283 146 L C -0.186 176.686 176.870 0.003 0.000 1.013 146 L CA -0.289 54.517 54.840 -0.056 0.000 0.816 146 L CB 1.749 43.662 42.059 -0.244 0.000 1.236 146 L HN 0.672 nan 8.230 nan 0.000 0.419 147 E N 2.482 122.690 120.200 0.014 0.000 2.255 147 E HA 0.386 4.733 4.350 -0.004 0.000 0.256 147 E C -1.085 175.588 176.600 0.123 0.000 0.887 147 E CA -0.409 56.077 56.400 0.144 0.000 0.782 147 E CB 1.472 31.289 29.700 0.195 0.000 1.214 147 E HN 0.643 nan 8.360 nan 0.000 0.417 148 S N 2.969 118.780 115.700 0.184 0.000 2.638 148 S HA 0.720 5.188 4.470 -0.004 0.000 0.298 148 S C -0.721 173.950 174.600 0.118 0.000 1.111 148 S CA -0.708 57.558 58.200 0.109 0.000 1.027 148 S CB 0.837 64.136 63.200 0.165 0.000 1.064 148 S HN 0.531 nan 8.310 nan 0.000 0.525 149 Y N -1.930 118.318 120.300 -0.087 0.000 2.625 149 Y HA 0.832 5.380 4.550 -0.004 0.000 0.338 149 Y C -1.024 174.751 175.900 -0.208 0.000 1.123 149 Y CA -1.055 56.900 58.100 -0.243 0.000 1.046 149 Y CB 1.062 39.342 38.460 -0.299 0.000 1.299 149 Y HN 0.641 nan 8.280 nan 0.000 0.464 150 T N 2.323 116.812 114.554 -0.109 0.000 2.893 150 T HA 0.677 5.024 4.350 -0.004 0.000 0.293 150 T C -1.655 173.062 174.700 0.028 0.000 1.027 150 T CA -0.759 61.307 62.100 -0.057 0.000 0.988 150 T CB 1.726 70.559 68.868 -0.059 0.000 1.043 150 T HN 0.885 nan 8.240 nan 0.000 0.461 151 V N 1.709 121.702 119.914 0.130 0.000 3.048 151 V HA 0.391 4.509 4.120 -0.004 0.000 0.303 151 V C -1.584 174.591 176.094 0.135 0.000 1.214 151 V CA -0.959 61.447 62.300 0.176 0.000 0.984 151 V CB 2.378 34.397 31.823 0.328 0.000 1.054 151 V HN 0.902 nan 8.190 nan 0.000 0.430 152 D N 4.509 124.979 120.400 0.118 0.000 2.425 152 D HA 0.315 4.953 4.640 -0.004 0.000 0.247 152 D C 0.260 176.622 176.300 0.103 0.000 1.147 152 D CA 0.522 54.578 54.000 0.093 0.000 0.879 152 D CB 0.863 41.711 40.800 0.080 0.000 1.179 152 D HN 0.491 nan 8.370 nan 0.000 0.456 153 I N 4.717 125.338 120.570 0.085 0.000 2.517 153 I HA 0.077 4.244 4.170 -0.004 0.000 0.285 153 I C -1.664 174.494 176.117 0.068 0.000 1.106 153 I CA -1.334 60.014 61.300 0.082 0.000 1.402 153 I CB 0.115 38.154 38.000 0.065 0.000 1.399 153 I HN 0.110 nan 8.210 nan 0.000 0.535 154 P HA 0.181 nan 4.420 nan 0.000 0.281 154 P C -0.751 176.570 177.300 0.036 0.000 1.249 154 P CA -0.658 62.474 63.100 0.053 0.000 0.810 154 P CB 0.567 32.300 31.700 0.055 0.000 1.008 155 E N 0.588 120.805 120.200 0.028 0.000 2.694 155 E HA 0.196 4.544 4.350 -0.004 0.000 0.250 155 E C 1.034 177.642 176.600 0.013 0.000 0.963 155 E CA 1.135 57.547 56.400 0.019 0.000 0.949 155 E CB -0.600 29.109 29.700 0.014 0.000 0.911 155 E HN 0.833 nan 8.360 nan 0.000 0.500 156 G N 3.266 112.073 108.800 0.012 0.000 2.159 156 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.227 156 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.227 156 G C -0.159 174.745 174.900 0.006 0.000 0.986 156 G CA -0.126 44.977 45.100 0.006 0.000 0.651 156 G HN 0.564 nan 8.290 nan 0.000 0.523 157 N N -0.142 118.566 118.700 0.014 0.000 2.321 157 N HA 0.687 5.425 4.740 -0.004 0.000 0.290 157 N C 0.114 175.641 175.510 0.028 0.000 1.212 157 N CA -0.086 52.975 53.050 0.018 0.000 0.767 157 N CB 1.647 40.148 38.487 0.022 0.000 1.494 157 N HN 0.324 nan 8.380 nan 0.000 0.479 158 T N -2.791 111.781 114.554 0.030 0.000 2.847 158 T HA 0.193 4.540 4.350 -0.004 0.000 0.279 158 T C 0.945 175.674 174.700 0.048 0.000 0.984 158 T CA -0.479 61.642 62.100 0.034 0.000 0.988 158 T CB 1.371 70.256 68.868 0.029 0.000 1.040 158 T HN 0.604 nan 8.240 nan 0.000 0.528 159 E N -0.066 120.161 120.200 0.045 0.000 2.106 159 E HA -0.190 4.158 4.350 -0.004 0.000 0.192 159 E C 1.927 178.563 176.600 0.061 0.000 0.984 159 E CA 1.099 57.532 56.400 0.054 0.000 0.806 159 E CB -0.026 29.696 29.700 0.038 0.000 0.750 159 E HN 0.872 nan 8.360 nan 0.000 0.458 160 E N 0.219 120.448 120.200 0.048 0.000 2.077 160 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 160 E C 1.426 178.065 176.600 0.066 0.000 0.989 160 E CA 1.621 58.051 56.400 0.049 0.000 0.800 160 E CB 0.069 29.790 29.700 0.036 0.000 0.746 160 E HN 0.229 nan 8.360 nan 0.000 0.452 161 D N -0.389 120.050 120.400 0.064 0.000 2.117 161 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 161 D C 1.917 178.291 176.300 0.124 0.000 0.982 161 D CA 1.651 55.696 54.000 0.075 0.000 0.828 161 D CB -0.486 40.342 40.800 0.047 0.000 0.967 161 D HN 0.172 nan 8.370 nan 0.000 0.464 162 T N 0.490 115.123 114.554 0.131 0.000 2.708 162 T HA -0.169 4.179 4.350 -0.004 0.000 0.266 162 T C 1.823 176.647 174.700 0.206 0.000 1.037 162 T CA 1.218 63.431 62.100 0.188 0.000 1.146 162 T CB -0.124 68.841 68.868 0.163 0.000 0.865 162 T HN 0.133 nan 8.240 nan 0.000 0.435 163 K N 0.538 121.042 120.400 0.173 0.000 2.097 163 K HA -0.033 4.284 4.320 -0.004 0.000 0.206 163 K C 2.413 179.106 176.600 0.155 0.000 1.049 163 K CA 1.134 57.533 56.287 0.188 0.000 0.933 163 K CB -0.243 32.329 32.500 0.120 0.000 0.717 163 K HN 0.311 nan 8.250 nan 0.000 0.442 164 M N 0.020 119.701 119.600 0.135 0.000 2.086 164 M HA -0.175 4.303 4.480 -0.004 0.000 0.261 164 M C 1.944 178.337 176.300 0.156 0.000 1.067 164 M CA 1.537 56.911 55.300 0.123 0.000 1.116 164 M CB -0.225 32.439 32.600 0.106 0.000 1.348 164 M HN 0.183 nan 8.290 nan 0.000 0.407 165 F N 0.425 120.384 119.950 0.016 0.000 2.051 165 F HA -0.171 4.354 4.527 -0.003 0.000 0.296 165 F C 1.864 177.642 175.800 -0.038 0.000 1.122 165 F CA 1.850 59.840 58.000 -0.016 0.000 1.201 165 F CB -0.987 37.997 39.000 -0.026 0.000 0.978 165 F HN -0.052 nan 8.300 nan 0.000 0.472 166 V N 0.691 120.407 119.914 -0.329 0.000 2.307 166 V HA -0.267 3.851 4.120 -0.004 0.000 0.245 166 V C 2.170 178.069 176.094 -0.326 0.000 1.045 166 V CA 2.131 64.087 62.300 -0.572 0.000 1.024 166 V CB -0.869 30.594 31.823 -0.600 0.000 0.651 166 V HN 0.223 nan 8.190 nan 0.000 0.449 167 D N 0.182 120.556 120.400 -0.043 0.000 2.133 167 D HA -0.161 4.477 4.640 -0.004 0.000 0.195 167 D C 2.290 178.596 176.300 0.009 0.000 0.997 167 D CA 1.981 56.022 54.000 0.069 0.000 0.840 167 D CB -0.395 40.477 40.800 0.120 0.000 0.947 167 D HN 0.413 nan 8.370 nan 0.000 0.452 168 T N -0.056 114.487 114.554 -0.019 0.000 2.737 168 T HA -0.082 4.265 4.350 -0.004 0.000 0.265 168 T C 2.240 176.929 174.700 -0.020 0.000 1.038 168 T CA 0.847 62.950 62.100 0.005 0.000 1.144 168 T CB -0.376 68.517 68.868 0.042 0.000 0.866 168 T HN -0.030 nan 8.240 nan 0.000 0.434 169 V N 1.343 121.176 119.914 -0.136 0.000 2.287 169 V HA -0.162 3.955 4.120 -0.004 0.000 0.248 169 V C 2.680 178.738 176.094 -0.060 0.000 1.053 169 V CA 1.432 63.649 62.300 -0.138 0.000 1.027 169 V CB -0.789 30.803 31.823 -0.386 0.000 0.646 169 V HN 0.301 nan 8.190 nan 0.000 0.447 170 V N -0.004 119.860 119.914 -0.084 0.000 2.295 170 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 170 V C 2.485 178.623 176.094 0.074 0.000 1.049 170 V CA 2.359 64.668 62.300 0.015 0.000 1.024 170 V CB -0.672 31.176 31.823 0.042 0.000 0.648 170 V HN 0.533 nan 8.190 nan 0.000 0.447 171 K N 0.493 120.932 120.400 0.065 0.000 2.025 171 K HA -0.091 4.227 4.320 -0.004 0.000 0.207 171 K C 1.913 178.571 176.600 0.095 0.000 1.049 171 K CA 1.636 57.970 56.287 0.079 0.000 0.933 171 K CB -0.626 31.913 32.500 0.065 0.000 0.714 171 K HN 0.400 nan 8.250 nan 0.000 0.438 172 L N 0.747 122.032 121.223 0.104 0.000 2.083 172 L HA -0.197 4.141 4.340 -0.004 0.000 0.209 172 L C 1.860 178.854 176.870 0.207 0.000 1.083 172 L CA 1.202 56.137 54.840 0.159 0.000 0.752 172 L CB -0.573 41.589 42.059 0.171 0.000 0.899 172 L HN 0.258 nan 8.230 nan 0.000 0.433 173 N N 0.002 118.797 118.700 0.157 0.000 2.216 173 N HA -0.079 4.659 4.740 -0.004 0.000 0.183 173 N C 1.927 177.547 175.510 0.184 0.000 1.017 173 N CA 1.030 54.145 53.050 0.108 0.000 0.861 173 N CB -0.197 38.316 38.487 0.043 0.000 0.986 173 N HN 0.285 nan 8.380 nan 0.000 0.428 174 L N 0.887 122.212 121.223 0.170 0.000 2.141 174 L HA -0.116 4.221 4.340 -0.004 0.000 0.209 174 L C 2.221 179.154 176.870 0.105 0.000 1.094 174 L CA 0.950 55.879 54.840 0.148 0.000 0.763 174 L CB -0.346 41.784 42.059 0.119 0.000 0.908 174 L HN 0.186 nan 8.230 nan 0.000 0.437 175 Q N 0.036 119.899 119.800 0.104 0.000 2.119 175 Q HA -0.239 4.099 4.340 -0.004 0.000 0.201 175 Q C 2.227 178.277 176.000 0.082 0.000 0.972 175 Q CA 1.415 57.271 55.803 0.088 0.000 0.847 175 Q CB -0.030 28.767 28.738 0.097 0.000 0.903 175 Q HN 0.370 nan 8.270 nan 0.000 0.433 176 K N 0.623 121.070 120.400 0.079 0.000 2.097 176 K HA -0.162 4.156 4.320 -0.004 0.000 0.205 176 K C 2.056 178.683 176.600 0.045 0.000 1.050 176 K CA 0.589 56.880 56.287 0.007 0.000 0.938 176 K CB -0.063 32.293 32.500 -0.240 0.000 0.718 176 K HN 0.076 nan 8.250 nan 0.000 0.442 177 L N 1.058 122.347 121.223 0.110 0.000 2.013 177 L HA -0.134 4.204 4.340 -0.004 0.000 0.212 177 L C 2.105 178.977 176.870 0.002 0.000 1.073 177 L CA 2.432 57.288 54.840 0.026 0.000 0.753 177 L CB -1.099 40.913 42.059 -0.078 0.000 0.890 177 L HN 0.303 nan 8.230 nan 0.000 0.432 178 G N -1.270 107.545 108.800 0.026 0.000 2.446 178 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.217 178 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.217 178 G C 1.539 176.461 174.900 0.036 0.000 1.168 178 G CA 1.179 46.297 45.100 0.029 0.000 0.771 178 G HN 0.356 nan 8.290 nan 0.000 0.551 179 V N 1.620 121.557 119.914 0.038 0.000 2.295 179 V HA -0.144 3.974 4.120 -0.004 0.000 0.246 179 V C 3.342 179.454 176.094 0.030 0.000 1.049 179 V CA 2.068 64.389 62.300 0.036 0.000 1.024 179 V CB -1.001 30.843 31.823 0.035 0.000 0.648 179 V HN 0.497 nan 8.190 nan 0.000 0.447 180 A N 0.170 123.005 122.820 0.025 0.000 1.865 180 A HA -0.177 4.140 4.320 -0.004 0.000 0.217 180 A C 2.416 180.015 177.584 0.025 0.000 1.191 180 A CA 2.396 54.449 52.037 0.026 0.000 0.623 180 A CB -0.924 18.093 19.000 0.029 0.000 0.826 180 A HN 0.598 nan 8.150 nan 0.000 0.444 181 A N -1.572 121.258 122.820 0.017 0.000 1.969 181 A HA -0.020 4.298 4.320 -0.004 0.000 0.218 181 A C 2.166 179.774 177.584 0.039 0.000 1.169 181 A CA 2.097 54.147 52.037 0.023 0.000 0.635 181 A CB -0.885 18.125 19.000 0.016 0.000 0.810 181 A HN 0.430 nan 8.150 nan 0.000 0.445 182 T N -0.825 113.756 114.554 0.044 0.000 3.067 182 T HA 0.066 4.414 4.350 -0.004 0.000 0.257 182 T C 1.602 176.327 174.700 0.041 0.000 1.105 182 T CA 1.385 63.517 62.100 0.054 0.000 1.104 182 T CB 0.028 68.937 68.868 0.069 0.000 0.925 182 T HN 0.739 nan 8.240 nan 0.000 0.498 183 S N -0.749 114.971 115.700 0.033 0.000 2.615 183 S HA 0.561 5.029 4.470 -0.004 0.000 0.277 183 S C 0.435 175.047 174.600 0.020 0.000 1.068 183 S CA -0.208 58.008 58.200 0.026 0.000 1.315 183 S CB 0.216 63.431 63.200 0.025 0.000 1.193 183 S HN 0.340 nan 8.310 nan 0.000 0.656 184 A N 2.570 125.404 122.820 0.024 0.000 2.295 184 A HA 0.816 5.134 4.320 -0.004 0.000 0.318 184 A C -2.756 174.839 177.584 0.018 0.000 1.134 184 A CA -1.602 50.450 52.037 0.023 0.000 0.827 184 A CB -0.378 18.644 19.000 0.037 0.000 1.136 184 A HN 0.330 nan 8.150 nan 0.000 0.493 185 P HA 0.183 nan 4.420 nan 0.000 0.268 185 P C -0.051 177.229 177.300 -0.034 0.000 1.205 185 P CA 0.261 63.338 63.100 -0.038 0.000 0.771 185 P CB 0.326 31.974 31.700 -0.087 0.000 0.858 186 M N 1.966 121.549 119.600 -0.029 0.000 2.167 186 M HA 0.117 4.594 4.480 -0.004 0.000 0.300 186 M C 0.513 176.773 176.300 -0.067 0.000 1.171 186 M CA 0.508 55.819 55.300 0.019 0.000 1.171 186 M CB 0.075 32.687 32.600 0.019 0.000 1.396 186 M HN 0.464 nan 8.290 nan 0.000 0.466 187 H N -1.045 118.017 119.070 -0.013 0.000 2.630 187 H HA 0.301 4.855 4.556 -0.004 0.000 0.343 187 H C -0.983 174.338 175.328 -0.011 0.000 1.232 187 H CA -0.575 55.465 56.048 -0.014 0.000 1.294 187 H CB 0.713 30.463 29.762 -0.019 0.000 1.746 187 H HN 0.452 nan 8.280 nan 0.000 0.593 188 D N 0.969 121.429 120.400 0.100 0.000 2.414 188 D HA 0.036 4.674 4.640 -0.004 0.000 0.242 188 D C -0.040 176.287 176.300 0.046 0.000 1.129 188 D CA 0.203 54.233 54.000 0.050 0.000 0.885 188 D CB 0.553 41.374 40.800 0.036 0.000 1.198 188 D HN 0.362 nan 8.370 nan 0.000 0.437 189 D N 0.000 120.421 120.400 0.035 0.000 6.856 189 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 189 D CA 0.000 54.019 54.000 0.032 0.000 0.868 189 D CB 0.000 40.824 40.800 0.040 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683