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 2v7w_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE GREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.298 176.300 -0.003 0.000 0.893 8 R CA 0.000 56.101 56.100 0.002 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 P HA 0.234 nan 4.420 nan 0.000 0.268 9 P C -0.636 176.640 177.300 -0.040 0.000 1.205 9 P CA 0.525 63.602 63.100 -0.039 0.000 0.771 9 P CB 0.731 32.397 31.700 -0.056 0.000 0.858 10 I N 2.543 123.080 120.570 -0.055 0.000 2.509 10 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 10 I C 0.163 176.181 176.117 -0.165 0.000 1.020 10 I CA -1.015 60.251 61.300 -0.057 0.000 1.088 10 I CB 1.904 39.932 38.000 0.046 0.000 1.267 10 I HN 0.161 nan 8.210 nan 0.000 0.430 11 I N 4.942 125.407 120.570 -0.175 0.000 2.362 11 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 11 I C 0.072 176.077 176.117 -0.187 0.000 0.994 11 I CA -0.476 60.682 61.300 -0.236 0.000 1.158 11 I CB 1.826 39.686 38.000 -0.234 0.000 1.315 11 I HN 0.581 nan 8.210 nan 0.000 0.451 12 A N 6.796 129.423 122.820 -0.321 0.000 2.276 12 A HA 0.658 4.978 4.320 -0.000 0.000 0.316 12 A C -1.115 176.524 177.584 0.092 0.000 1.229 12 A CA -0.260 51.672 52.037 -0.176 0.000 0.851 12 A CB 0.577 19.248 19.000 -0.548 0.000 1.165 12 A HN 0.522 nan 8.150 nan 0.000 0.513 13 F N 4.315 124.265 119.950 0.000 0.000 2.427 13 F HA 0.643 5.170 4.527 -0.000 0.000 0.348 13 F C -0.628 175.179 175.800 0.012 0.000 1.125 13 F CA -1.719 56.321 58.000 0.067 0.000 0.989 13 F CB 1.766 40.847 39.000 0.135 0.000 1.165 13 F HN 0.487 nan 8.300 nan 0.000 0.442 14 M N 6.521 126.166 119.600 0.075 0.000 2.259 14 M HA 0.523 5.003 4.480 -0.000 0.000 0.304 14 M C -1.267 174.976 176.300 -0.096 0.000 1.019 14 M CA 0.010 55.212 55.300 -0.164 0.000 0.922 14 M CB 1.449 34.076 32.600 0.044 0.000 1.600 14 M HN 0.783 nan 8.290 nan 0.000 0.433 15 S N 2.650 118.244 115.700 -0.178 0.000 2.776 15 S HA 0.609 5.079 4.470 -0.000 0.000 0.292 15 S C -0.491 174.141 174.600 0.052 0.000 1.187 15 S CA -0.473 57.754 58.200 0.045 0.000 0.834 15 S CB 1.662 64.908 63.200 0.076 0.000 1.199 15 S HN 0.674 nan 8.310 nan 0.000 0.514 16 D N -0.005 120.437 120.400 0.070 0.000 2.424 16 D HA 0.193 4.833 4.640 -0.000 0.000 0.220 16 D C 1.113 177.398 176.300 -0.024 0.000 1.150 16 D CA -0.259 53.736 54.000 -0.009 0.000 0.831 16 D CB -0.515 40.237 40.800 -0.080 0.000 0.981 16 D HN 0.465 nan 8.370 nan 0.000 0.500 17 L N 0.115 121.356 121.223 0.031 0.000 2.478 17 L HA 0.230 4.570 4.340 -0.000 0.000 0.223 17 L C 1.396 178.235 176.870 -0.052 0.000 1.140 17 L CA 0.548 55.384 54.840 -0.007 0.000 0.842 17 L CB -0.689 41.389 42.059 0.032 0.000 0.953 17 L HN 0.322 nan 8.230 nan 0.000 0.452 18 G N 0.347 109.128 108.800 -0.032 0.000 2.860 18 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.553 18 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.553 18 G C 0.296 175.163 174.900 -0.056 0.000 1.439 18 G CA -0.115 44.959 45.100 -0.043 0.000 0.879 18 G HN 0.244 nan 8.290 nan 0.000 0.545 19 T N -3.777 110.749 114.554 -0.047 0.000 3.296 19 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 19 T C 1.487 176.162 174.700 -0.042 0.000 1.014 19 T CA 1.147 63.218 62.100 -0.048 0.000 0.920 19 T CB 0.188 69.043 68.868 -0.022 0.000 1.143 19 T HN 1.730 nan 8.240 nan 0.000 0.522 20 T N -1.599 112.927 114.554 -0.046 0.000 3.023 20 T HA 0.247 4.597 4.350 -0.000 0.000 0.253 20 T C 0.357 175.038 174.700 -0.033 0.000 1.038 20 T CA 0.171 62.247 62.100 -0.039 0.000 0.962 20 T CB 0.105 68.947 68.868 -0.044 0.000 1.018 20 T HN 0.566 nan 8.240 nan 0.000 0.521 21 D N 0.844 121.224 120.400 -0.033 0.000 2.904 21 D HA 0.171 4.811 4.640 -0.000 0.000 0.290 21 D C -0.286 176.009 176.300 -0.008 0.000 1.180 21 D CA -0.407 53.580 54.000 -0.022 0.000 1.065 21 D CB 0.238 41.022 40.800 -0.028 0.000 1.386 21 D HN 0.055 nan 8.370 nan 0.000 0.599 22 D N -0.820 119.586 120.400 0.011 0.000 2.325 22 D HA 0.050 4.690 4.640 -0.000 0.000 0.225 22 D C 0.842 177.194 176.300 0.086 0.000 1.096 22 D CA -0.073 53.950 54.000 0.040 0.000 0.844 22 D CB 0.076 40.903 40.800 0.044 0.000 0.925 22 D HN 0.164 nan 8.370 nan 0.000 0.513 23 S N 0.214 115.962 115.700 0.080 0.000 2.359 23 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 23 S C 2.179 176.952 174.600 0.289 0.000 1.035 23 S CA 0.976 59.301 58.200 0.208 0.000 1.018 23 S CB -0.268 62.958 63.200 0.043 0.000 0.876 23 S HN 0.216 nan 8.310 nan 0.000 0.448 24 V N 1.938 121.918 119.914 0.109 0.000 2.407 24 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 24 V C 2.592 178.784 176.094 0.163 0.000 1.055 24 V CA 1.613 63.965 62.300 0.086 0.000 1.049 24 V CB -1.171 30.480 31.823 -0.287 0.000 0.662 24 V HN 0.545 nan 8.190 nan 0.000 0.455 25 A N -0.884 122.001 122.820 0.108 0.000 1.969 25 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 25 A C 2.175 179.824 177.584 0.109 0.000 1.169 25 A CA 1.647 53.748 52.037 0.106 0.000 0.635 25 A CB -0.398 18.645 19.000 0.072 0.000 0.810 25 A HN 0.620 nan 8.150 nan 0.000 0.445 26 Q N -0.925 118.949 119.800 0.123 0.000 2.084 26 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 26 Q C 2.318 178.331 176.000 0.022 0.000 0.978 26 Q CA 1.662 57.518 55.803 0.088 0.000 0.844 26 Q CB -0.464 28.361 28.738 0.145 0.000 0.898 26 Q HN 0.768 nan 8.270 nan 0.000 0.426 27 C N 0.846 120.168 119.300 0.037 0.000 2.432 27 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 27 C C 2.457 177.390 174.990 -0.095 0.000 1.249 27 C CA 0.706 59.679 59.018 -0.075 0.000 1.725 27 C CB -0.666 27.081 27.740 0.012 0.000 2.028 27 C HN 0.471 nan 8.230 nan 0.000 0.477 28 K N 0.606 121.026 120.400 0.033 0.000 2.063 28 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 28 K C 2.253 178.940 176.600 0.145 0.000 1.048 28 K CA 1.684 58.013 56.287 0.069 0.000 0.928 28 K CB -0.601 32.041 32.500 0.236 0.000 0.713 28 K HN 0.597 nan 8.250 nan 0.000 0.442 29 G N 1.523 110.404 108.800 0.134 0.000 2.476 29 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 29 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 29 G C 1.477 176.414 174.900 0.060 0.000 1.164 29 G CA 0.832 46.007 45.100 0.125 0.000 0.768 29 G HN 0.117 nan 8.290 nan 0.000 0.560 30 L N -0.360 120.847 121.223 -0.027 0.000 2.093 30 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 30 L C 3.097 179.878 176.870 -0.148 0.000 1.085 30 L CA 0.798 55.584 54.840 -0.089 0.000 0.755 30 L CB -0.295 41.686 42.059 -0.129 0.000 0.904 30 L HN 0.239 nan 8.230 nan 0.000 0.435 31 M N -1.589 117.887 119.600 -0.207 0.000 2.086 31 M HA -0.237 4.243 4.480 -0.000 0.000 0.261 31 M C 2.264 178.372 176.300 -0.320 0.000 1.067 31 M CA 2.005 57.108 55.300 -0.328 0.000 1.116 31 M CB -0.487 31.842 32.600 -0.453 0.000 1.348 31 M HN 0.107 nan 8.290 nan 0.000 0.407 32 Y N -0.102 120.140 120.300 -0.096 0.000 2.293 32 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 32 Y C 2.778 178.632 175.900 -0.076 0.000 1.137 32 Y CA 1.306 59.363 58.100 -0.071 0.000 1.202 32 Y CB -0.765 37.669 38.460 -0.044 0.000 0.990 32 Y HN 0.208 nan 8.280 nan 0.000 0.537 33 S N 0.204 115.934 115.700 0.050 0.000 2.356 33 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 33 S C 2.044 176.606 174.600 -0.064 0.000 1.032 33 S CA 1.615 59.811 58.200 -0.006 0.000 1.005 33 S CB -0.517 62.668 63.200 -0.024 0.000 0.867 33 S HN 0.369 nan 8.310 nan 0.000 0.449 34 I N -0.176 120.306 120.570 -0.146 0.000 2.353 34 I HA -0.044 4.126 4.170 -0.000 0.000 0.248 34 I C 1.025 177.030 176.117 -0.188 0.000 1.119 34 I CA 0.581 61.736 61.300 -0.242 0.000 1.417 34 I CB 0.082 37.795 38.000 -0.479 0.000 1.078 34 I HN 0.289 nan 8.210 nan 0.000 0.421 35 C N 2.177 121.382 119.300 -0.158 0.000 2.816 35 C HA 0.380 4.840 4.460 -0.000 0.000 0.255 35 C C -1.325 173.635 174.990 -0.051 0.000 1.141 35 C CA -1.664 57.285 59.018 -0.114 0.000 1.554 35 C CB -0.311 27.335 27.740 -0.156 0.000 1.778 35 C HN 0.111 nan 8.230 nan 0.000 0.429 36 P HA -0.083 nan 4.420 nan 0.000 0.218 36 P C 0.786 178.133 177.300 0.078 0.000 1.148 36 P CA 1.570 64.701 63.100 0.051 0.000 0.822 36 P CB 0.192 31.908 31.700 0.026 0.000 0.784 37 D N -1.388 119.035 120.400 0.037 0.000 2.349 37 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 37 D C 0.649 176.976 176.300 0.046 0.000 1.029 37 D CA 0.099 54.124 54.000 0.041 0.000 0.879 37 D CB -0.310 40.498 40.800 0.014 0.000 0.906 37 D HN 0.020 nan 8.370 nan 0.000 0.528 38 V N 0.655 120.579 119.914 0.017 0.000 2.963 38 V HA 0.094 4.214 4.120 -0.000 0.000 0.306 38 V C 0.179 176.290 176.094 0.029 0.000 1.077 38 V CA 0.409 62.676 62.300 -0.054 0.000 1.124 38 V CB 1.405 33.099 31.823 -0.215 0.000 0.987 38 V HN 0.018 nan 8.190 nan 0.000 0.487 39 T N 5.461 120.020 114.554 0.009 0.000 2.770 39 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 39 T C -0.610 174.094 174.700 0.006 0.000 0.988 39 T CA -0.262 61.888 62.100 0.084 0.000 0.957 39 T CB 1.308 70.238 68.868 0.103 0.000 0.930 39 T HN 0.504 nan 8.240 nan 0.000 0.443 40 V N 4.638 124.568 119.914 0.027 0.000 2.370 40 V HA 0.385 4.504 4.120 -0.000 0.000 0.279 40 V C 0.009 176.193 176.094 0.150 0.000 1.029 40 V CA -0.671 61.636 62.300 0.011 0.000 0.870 40 V CB 1.366 33.150 31.823 -0.064 0.000 0.984 40 V HN 0.669 nan 8.190 nan 0.000 0.451 41 V N 4.301 124.311 119.914 0.160 0.000 2.370 41 V HA 0.355 4.475 4.120 -0.000 0.000 0.283 41 V C -0.095 176.135 176.094 0.227 0.000 1.023 41 V CA -0.817 61.615 62.300 0.220 0.000 0.857 41 V CB 1.646 33.662 31.823 0.321 0.000 0.985 41 V HN 0.778 nan 8.190 nan 0.000 0.443 42 D N 3.399 123.930 120.400 0.219 0.000 2.390 42 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 42 D C 0.773 177.115 176.300 0.069 0.000 1.144 42 D CA 0.024 54.124 54.000 0.166 0.000 0.880 42 D CB 2.420 43.333 40.800 0.188 0.000 1.182 42 D HN 0.235 nan 8.370 nan 0.000 0.451 43 V N 1.683 121.568 119.914 -0.048 0.000 2.326 43 V HA 0.019 4.139 4.120 -0.000 0.000 0.237 43 V C 0.869 176.852 176.094 -0.185 0.000 1.044 43 V CA 0.908 63.186 62.300 -0.038 0.000 1.035 43 V CB -0.045 31.779 31.823 0.001 0.000 0.675 43 V HN 0.899 nan 8.190 nan 0.000 0.470 44 C N -1.761 117.295 119.300 -0.406 0.000 3.303 44 C HA 0.544 5.003 4.460 -0.000 0.000 0.340 44 C C -0.085 174.479 174.990 -0.711 0.000 1.274 44 C CA -0.717 58.021 59.018 -0.466 0.000 1.234 44 C CB 0.700 28.189 27.740 -0.418 0.000 1.532 44 C HN 0.542 nan 8.230 nan 0.000 0.483 45 H N -0.106 118.855 119.070 -0.182 0.000 2.916 45 H HA 0.277 4.833 4.556 -0.000 0.000 0.262 45 H C 1.013 176.256 175.328 -0.142 0.000 1.178 45 H CA 0.249 56.191 56.048 -0.178 0.000 1.090 45 H CB 0.923 30.571 29.762 -0.190 0.000 1.657 45 H HN 0.718 nan 8.280 nan 0.000 0.601 46 S N 1.086 116.727 115.700 -0.098 0.000 2.540 46 S HA 0.082 4.552 4.470 -0.000 0.000 0.218 46 S C 1.100 175.658 174.600 -0.070 0.000 0.977 46 S CA -0.362 57.779 58.200 -0.099 0.000 0.918 46 S CB 0.181 63.299 63.200 -0.137 0.000 0.806 46 S HN 0.421 nan 8.310 nan 0.000 0.496 47 M N 1.336 120.930 119.600 -0.011 0.000 2.247 47 M HA 0.139 4.619 4.480 -0.000 0.000 0.318 47 M C -0.172 176.125 176.300 -0.005 0.000 1.054 47 M CA 0.406 55.787 55.300 0.135 0.000 1.117 47 M CB -0.481 32.274 32.600 0.259 0.000 1.515 47 M HN -0.149 nan 8.290 nan 0.000 0.442 48 T N 3.830 118.383 114.554 -0.003 0.000 2.831 48 T HA 0.166 4.516 4.350 -0.000 0.000 0.291 48 T C -2.262 172.315 174.700 -0.205 0.000 0.981 48 T CA -0.408 61.632 62.100 -0.100 0.000 1.174 48 T CB -0.523 68.313 68.868 -0.054 0.000 0.929 48 T HN 0.525 nan 8.240 nan 0.000 0.532 49 P HA -0.065 nan 4.420 nan 0.000 0.264 49 P C 0.314 177.205 177.300 -0.681 0.000 1.183 49 P CA 0.187 62.770 63.100 -0.861 0.000 0.763 49 P CB 0.129 30.871 31.700 -1.596 0.000 0.807 50 W N 0.031 121.353 121.300 0.037 0.000 2.062 50 W HA -0.174 4.486 4.660 -0.000 0.000 0.257 50 W C -0.035 176.484 176.519 -0.001 0.000 1.024 50 W CA 0.290 57.650 57.345 0.025 0.000 0.471 50 W CB -2.251 27.221 29.460 0.020 0.000 2.039 50 W HN 0.364 nan 8.180 nan 0.000 1.321 51 D N 2.008 122.459 120.400 0.085 0.000 2.483 51 D HA 0.330 4.969 4.640 -0.000 0.000 0.220 51 D C 1.475 177.757 176.300 -0.031 0.000 1.173 51 D CA 0.704 54.712 54.000 0.014 0.000 0.964 51 D CB 0.634 41.417 40.800 -0.028 0.000 1.046 51 D HN -0.014 nan 8.370 nan 0.000 0.517 52 V N 1.977 121.874 119.914 -0.028 0.000 2.407 52 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 52 V C 1.652 177.664 176.094 -0.136 0.000 1.055 52 V CA 1.378 63.667 62.300 -0.018 0.000 1.049 52 V CB -0.556 31.307 31.823 0.067 0.000 0.662 52 V HN 0.204 nan 8.190 nan 0.000 0.455 53 E N 0.794 120.747 120.200 -0.413 0.000 2.110 53 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 53 E C 2.228 178.646 176.600 -0.302 0.000 0.988 53 E CA 1.640 57.674 56.400 -0.611 0.000 0.804 53 E CB -0.339 28.913 29.700 -0.746 0.000 0.745 53 E HN 0.871 nan 8.360 nan 0.000 0.458 54 E N 0.101 120.146 120.200 -0.258 0.000 2.047 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 54 E C 2.202 178.521 176.600 -0.469 0.000 0.987 54 E CA 1.100 57.301 56.400 -0.332 0.000 0.799 54 E CB -0.301 29.270 29.700 -0.216 0.000 0.752 54 E HN 0.299 nan 8.360 nan 0.000 0.449 55 G N 0.846 109.530 108.800 -0.194 0.000 2.442 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 55 G C 1.657 176.540 174.900 -0.029 0.000 1.141 55 G CA 1.050 46.128 45.100 -0.037 0.000 0.763 55 G HN 0.424 nan 8.290 nan 0.000 0.554 56 A N 0.798 123.612 122.820 -0.010 0.000 1.940 56 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 56 A C 2.441 180.032 177.584 0.012 0.000 1.176 56 A CA 1.584 53.663 52.037 0.071 0.000 0.631 56 A CB -0.352 18.795 19.000 0.245 0.000 0.814 56 A HN 0.395 nan 8.150 nan 0.000 0.446 57 R N -1.779 118.644 120.500 -0.130 0.000 2.148 57 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 57 R C 1.413 177.727 176.300 0.024 0.000 1.103 57 R CA 1.305 57.341 56.100 -0.106 0.000 0.983 57 R CB -0.353 29.820 30.300 -0.212 0.000 0.874 57 R HN 0.653 nan 8.270 nan 0.000 0.451 58 Y N 0.434 120.793 120.300 0.099 0.000 2.561 58 Y HA 0.031 4.581 4.550 -0.000 0.000 0.291 58 Y C 1.945 177.904 175.900 0.098 0.000 1.141 58 Y CA 0.091 58.248 58.100 0.095 0.000 1.303 58 Y CB -0.176 38.318 38.460 0.057 0.000 1.015 58 Y HN 0.135 nan 8.280 nan 0.000 0.547 59 I N -5.691 115.013 120.570 0.224 0.000 4.456 59 I HA 0.164 4.334 4.170 -0.000 0.000 0.329 59 I C 1.678 177.887 176.117 0.153 0.000 1.313 59 I CA 0.247 61.658 61.300 0.185 0.000 1.205 59 I CB -0.352 37.801 38.000 0.256 0.000 1.179 59 I HN -0.177 nan 8.210 nan 0.000 0.419 60 V N 2.176 122.173 119.914 0.139 0.000 2.407 60 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 60 V C 1.570 177.822 176.094 0.263 0.000 1.055 60 V CA 2.772 65.159 62.300 0.144 0.000 1.049 60 V CB -0.364 31.508 31.823 0.082 0.000 0.662 60 V HN 0.579 nan 8.190 nan 0.000 0.455 61 D N -1.610 118.932 120.400 0.237 0.000 2.424 61 D HA 0.134 4.774 4.640 -0.000 0.000 0.220 61 D C 1.646 178.174 176.300 0.380 0.000 1.150 61 D CA 0.102 54.286 54.000 0.307 0.000 0.831 61 D CB -0.055 40.938 40.800 0.322 0.000 0.981 61 D HN 0.447 nan 8.370 nan 0.000 0.500 62 L N 0.412 121.761 121.223 0.210 0.000 2.056 62 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 62 L C -0.510 176.527 176.870 0.278 0.000 1.078 62 L CA 1.076 56.079 54.840 0.272 0.000 0.749 62 L CB -1.439 40.513 42.059 -0.179 0.000 0.901 62 L HN 0.067 nan 8.230 nan 0.000 0.433 63 P HA -0.223 nan 4.420 nan 0.000 0.216 63 P C 1.267 178.425 177.300 -0.236 0.000 1.153 63 P CA 1.476 64.284 63.100 -0.488 0.000 0.858 63 P CB -0.188 31.001 31.700 -0.853 0.000 0.789 64 R N -1.295 119.150 120.500 -0.091 0.000 2.189 64 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 64 R C 1.510 177.748 176.300 -0.104 0.000 1.092 64 R CA 1.337 57.422 56.100 -0.025 0.000 0.989 64 R CB -1.351 28.902 30.300 -0.078 0.000 0.876 64 R HN 0.161 nan 8.270 nan 0.000 0.457 65 F N 0.231 120.338 119.950 0.263 0.000 2.456 65 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 65 F C 0.566 176.401 175.800 0.059 0.000 1.104 65 F CA 0.168 58.263 58.000 0.157 0.000 1.435 65 F CB 0.002 39.056 39.000 0.088 0.000 1.078 65 F HN -0.165 nan 8.300 nan 0.000 0.546 66 F N 0.135 120.326 119.950 0.402 0.000 2.470 66 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 66 F C -2.013 174.023 175.800 0.394 0.000 1.072 66 F CA -2.993 55.239 58.000 0.387 0.000 0.989 66 F CB 0.475 39.717 39.000 0.403 0.000 1.193 66 F HN -0.389 nan 8.300 nan 0.000 0.481 67 P HA -0.003 nan 4.420 nan 0.000 0.267 67 P C -0.901 176.523 177.300 0.207 0.000 1.200 67 P CA -0.019 63.222 63.100 0.234 0.000 0.772 67 P CB 0.352 32.128 31.700 0.126 0.000 0.855 68 E N 1.213 121.425 120.200 0.020 0.000 2.502 68 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 68 E C 1.229 177.679 176.600 -0.250 0.000 0.974 68 E CA 1.026 57.254 56.400 -0.288 0.000 0.936 68 E CB -0.258 29.315 29.700 -0.212 0.000 0.926 68 E HN 0.791 nan 8.360 nan 0.000 0.459 69 G N 2.753 111.319 108.800 -0.391 0.000 2.176 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 69 G C 0.448 175.248 174.900 -0.166 0.000 0.986 69 G CA 0.100 45.072 45.100 -0.213 0.000 0.643 69 G HN 0.531 nan 8.290 nan 0.000 0.522 70 T N 0.996 115.461 114.554 -0.149 0.000 2.940 70 T HA 0.427 4.776 4.350 -0.000 0.000 0.309 70 T C 0.514 174.994 174.700 -0.367 0.000 1.056 70 T CA 0.390 62.356 62.100 -0.222 0.000 1.137 70 T CB 2.040 70.781 68.868 -0.212 0.000 0.976 70 T HN 0.520 nan 8.240 nan 0.000 0.547 71 V N 4.238 123.875 119.914 -0.460 0.000 2.398 71 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 71 V C -0.557 175.158 176.094 -0.631 0.000 1.026 71 V CA -0.776 61.291 62.300 -0.390 0.000 0.868 71 V CB 0.885 32.590 31.823 -0.197 0.000 0.982 71 V HN 0.718 nan 8.190 nan 0.000 0.443 72 F N 3.245 123.018 119.950 -0.294 0.000 2.361 72 F HA 0.656 5.182 4.527 -0.000 0.000 0.364 72 F C 0.657 176.382 175.800 -0.125 0.000 1.120 72 F CA -0.520 57.262 58.000 -0.363 0.000 1.102 72 F CB 1.306 39.775 39.000 -0.886 0.000 1.183 72 F HN 0.518 nan 8.300 nan 0.000 0.476 73 A N 2.776 125.667 122.820 0.119 0.000 2.294 73 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 73 A C -0.066 177.736 177.584 0.364 0.000 1.359 73 A CA -0.442 51.707 52.037 0.186 0.000 0.956 73 A CB -0.227 18.789 19.000 0.026 0.000 1.155 73 A HN 0.695 nan 8.150 nan 0.000 0.544 74 T N -0.522 114.228 114.554 0.328 0.000 2.840 74 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 74 T C -0.584 174.284 174.700 0.280 0.000 0.991 74 T CA -0.503 61.786 62.100 0.315 0.000 0.964 74 T CB 1.468 70.528 68.868 0.321 0.000 0.954 74 T HN 0.742 nan 8.240 nan 0.000 0.438 75 T N 1.913 116.636 114.554 0.283 0.000 3.143 75 T HA 0.524 4.874 4.350 -0.000 0.000 0.312 75 T C -1.102 173.744 174.700 0.243 0.000 0.986 75 T CA -0.338 61.931 62.100 0.282 0.000 1.024 75 T CB 1.521 70.648 68.868 0.432 0.000 1.030 75 T HN 0.887 nan 8.240 nan 0.000 0.448 76 T N 4.494 119.158 114.554 0.182 0.000 2.792 76 T HA 0.568 4.917 4.350 -0.000 0.000 0.280 76 T C -1.262 173.579 174.700 0.235 0.000 0.990 76 T CA -0.383 61.839 62.100 0.204 0.000 0.960 76 T CB 0.747 69.698 68.868 0.139 0.000 0.939 76 T HN 0.686 nan 8.240 nan 0.000 0.439 77 Y N 6.856 127.315 120.300 0.265 0.000 2.495 77 Y HA 0.304 4.854 4.550 -0.000 0.000 0.362 77 Y C -1.539 174.497 175.900 0.226 0.000 0.956 77 Y CA -2.167 56.082 58.100 0.248 0.000 1.127 77 Y CB 1.450 40.075 38.460 0.275 0.000 1.173 77 Y HN 0.597 nan 8.280 nan 0.000 0.639 78 P HA -0.141 nan 4.420 nan 0.000 0.222 78 P C 0.916 178.281 177.300 0.109 0.000 1.147 78 P CA 1.098 64.319 63.100 0.202 0.000 0.790 78 P CB 0.305 32.041 31.700 0.061 0.000 0.780 79 A N -0.371 122.577 122.820 0.214 0.000 2.411 79 A HA 0.129 4.449 4.320 -0.000 0.000 0.251 79 A C 0.984 178.617 177.584 0.081 0.000 1.317 79 A CA -0.023 52.103 52.037 0.148 0.000 0.904 79 A CB -1.319 17.786 19.000 0.176 0.000 0.993 79 A HN 0.158 nan 8.150 nan 0.000 0.504 80 T N -0.422 114.135 114.554 0.005 0.000 2.933 80 T HA 0.353 4.703 4.350 -0.000 0.000 0.306 80 T C 1.479 175.711 174.700 -0.780 0.000 1.045 80 T CA 1.643 63.419 62.100 -0.541 0.000 1.143 80 T CB 0.054 68.760 68.868 -0.271 0.000 1.003 80 T HN 1.685 nan 8.240 nan 0.000 0.540 81 G N 3.161 110.941 108.800 -1.700 0.000 2.176 81 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 81 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 81 G C 0.371 175.086 174.900 -0.310 0.000 0.979 81 G CA 0.819 45.447 45.100 -0.787 0.000 0.641 81 G HN 1.329 nan 8.290 nan 0.000 0.530 82 T N -2.808 111.598 114.554 -0.245 0.000 2.880 82 T HA 0.576 4.926 4.350 -0.000 0.000 0.279 82 T C 1.782 176.561 174.700 0.133 0.000 0.990 82 T CA 1.017 63.111 62.100 -0.010 0.000 0.938 82 T CB 1.077 69.954 68.868 0.015 0.000 1.206 82 T HN 0.913 nan 8.240 nan 0.000 0.573 83 T N -2.327 112.298 114.554 0.117 0.000 3.113 83 T HA 0.073 4.423 4.350 -0.000 0.000 0.263 83 T C 1.073 175.872 174.700 0.166 0.000 1.143 83 T CA 0.563 62.743 62.100 0.134 0.000 1.090 83 T CB -0.833 68.087 68.868 0.086 0.000 0.922 83 T HN 0.757 nan 8.240 nan 0.000 0.521 84 T N 2.252 116.929 114.554 0.204 0.000 2.906 84 T HA 0.261 4.611 4.350 -0.000 0.000 0.320 84 T C -0.122 174.742 174.700 0.273 0.000 1.088 84 T CA -0.245 61.991 62.100 0.227 0.000 1.120 84 T CB 0.141 69.168 68.868 0.265 0.000 1.000 84 T HN 0.237 nan 8.240 nan 0.000 0.550 85 R N 2.570 123.195 120.500 0.208 0.000 2.795 85 R HA 0.451 4.791 4.340 -0.000 0.000 0.275 85 R C -0.119 176.294 176.300 0.190 0.000 0.981 85 R CA -0.717 55.490 56.100 0.179 0.000 0.917 85 R CB 1.828 32.184 30.300 0.093 0.000 1.202 85 R HN 0.676 nan 8.270 nan 0.000 0.469 86 S N 0.163 115.988 115.700 0.208 0.000 2.589 86 S HA 0.172 4.642 4.470 -0.000 0.000 0.265 86 S C -0.164 174.500 174.600 0.107 0.000 1.342 86 S CA -0.482 57.828 58.200 0.183 0.000 1.005 86 S CB 0.955 64.279 63.200 0.207 0.000 0.909 86 S HN 0.356 nan 8.310 nan 0.000 0.555 87 V N 1.017 120.978 119.914 0.080 0.000 2.555 87 V HA 0.800 4.920 4.120 -0.000 0.000 0.302 87 V C -0.503 175.647 176.094 0.093 0.000 1.038 87 V CA -0.619 61.717 62.300 0.059 0.000 0.887 87 V CB 1.227 33.045 31.823 -0.009 0.000 0.991 87 V HN 0.956 nan 8.190 nan 0.000 0.434 88 A N 6.370 129.268 122.820 0.130 0.000 2.318 88 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 88 A C -0.751 176.948 177.584 0.190 0.000 1.159 88 A CA -0.297 51.844 52.037 0.173 0.000 0.799 88 A CB 1.501 20.615 19.000 0.190 0.000 1.194 88 A HN 1.783 nan 8.150 nan 0.000 0.479 89 V N 0.212 120.234 119.914 0.180 0.000 2.656 89 V HA 0.736 4.855 4.120 -0.000 0.000 0.307 89 V C -0.268 175.978 176.094 0.253 0.000 1.051 89 V CA -1.015 61.376 62.300 0.152 0.000 0.893 89 V CB 1.605 33.413 31.823 -0.026 0.000 0.999 89 V HN 0.954 nan 8.190 nan 0.000 0.426 90 R N 4.075 124.738 120.500 0.271 0.000 2.207 90 R HA 0.660 5.000 4.340 -0.000 0.000 0.334 90 R C 0.024 176.505 176.300 0.301 0.000 1.013 90 R CA -0.632 55.636 56.100 0.279 0.000 0.858 90 R CB 1.028 31.470 30.300 0.237 0.000 1.094 90 R HN 0.974 nan 8.270 nan 0.000 0.457 91 I N 0.947 121.717 120.570 0.333 0.000 2.945 91 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 91 I C 0.790 177.072 176.117 0.275 0.000 1.093 91 I CA -0.550 60.940 61.300 0.316 0.000 1.336 91 I CB 1.186 39.367 38.000 0.302 0.000 1.435 91 I HN 0.656 nan 8.210 nan 0.000 0.593 92 K N 1.779 122.326 120.400 0.245 0.000 2.118 92 K HA 0.153 4.473 4.320 -0.000 0.000 0.214 92 K C 0.468 177.206 176.600 0.230 0.000 1.023 92 K CA 0.274 56.676 56.287 0.193 0.000 0.948 92 K CB 0.079 32.655 32.500 0.127 0.000 0.851 92 K HN 0.742 nan 8.250 nan 0.000 0.455 93 Q N -0.279 119.667 119.800 0.243 0.000 2.243 93 Q HA 0.280 4.620 4.340 -0.000 0.000 0.252 93 Q C 0.148 176.361 176.000 0.355 0.000 0.909 93 Q CA -0.312 55.657 55.803 0.278 0.000 0.922 93 Q CB 1.869 30.728 28.738 0.202 0.000 1.215 93 Q HN 0.489 nan 8.270 nan 0.000 0.427 94 A N 2.394 125.455 122.820 0.402 0.000 1.970 94 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 94 A C 1.099 178.850 177.584 0.278 0.000 1.170 94 A CA 1.672 53.908 52.037 0.333 0.000 0.645 94 A CB -0.096 19.220 19.000 0.526 0.000 0.816 94 A HN 0.778 nan 8.150 nan 0.000 0.447 95 A N 0.280 123.177 122.820 0.128 0.000 2.733 95 A HA 0.452 4.772 4.320 -0.000 0.000 0.210 95 A C 0.337 177.826 177.584 -0.158 0.000 2.062 95 A CA 0.248 52.152 52.037 -0.221 0.000 1.765 95 A CB -0.574 17.814 19.000 -1.021 0.000 1.287 95 A HN 0.391 nan 8.150 nan 0.000 0.395 96 K N 0.071 120.311 120.400 -0.267 0.000 2.438 96 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 96 K C 0.742 177.258 176.600 -0.139 0.000 1.095 96 K CA 0.853 57.021 56.287 -0.198 0.000 1.174 96 K CB -0.583 31.810 32.500 -0.178 0.000 0.830 96 K HN 1.835 nan 8.250 nan 0.000 0.487 97 G N 2.054 110.758 108.800 -0.160 0.000 2.259 97 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 97 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 97 G C 0.504 175.266 174.900 -0.230 0.000 1.001 97 G CA -0.214 44.776 45.100 -0.184 0.000 0.627 97 G HN 1.131 nan 8.290 nan 0.000 0.501 98 G N -0.440 108.238 108.800 -0.204 0.000 5.021 98 G HA2 0.680 4.639 3.960 -0.000 0.000 0.254 98 G HA3 0.680 4.639 3.960 -0.000 0.000 0.254 98 G C 1.063 175.891 174.900 -0.120 0.000 0.932 98 G CA 1.751 46.763 45.100 -0.147 0.000 0.743 98 G HN 1.301 nan 8.290 nan 0.000 0.441 99 A N 1.517 124.224 122.820 -0.188 0.000 1.841 99 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 99 A C 1.697 179.166 177.584 -0.193 0.000 1.199 99 A CA 1.490 53.361 52.037 -0.278 0.000 0.621 99 A CB -0.374 18.457 19.000 -0.282 0.000 0.835 99 A HN 0.606 nan 8.150 nan 0.000 0.445 100 R N -1.695 118.737 120.500 -0.114 0.000 3.084 100 R HA -0.145 4.195 4.340 -0.000 0.000 0.258 100 R C 0.915 177.171 176.300 -0.074 0.000 0.914 100 R CA 0.631 56.697 56.100 -0.057 0.000 0.646 100 R CB -2.000 28.308 30.300 0.012 0.000 1.330 100 R HN 2.016 nan 8.270 nan 0.000 0.465 101 G N -0.899 107.845 108.800 -0.094 0.000 4.315 101 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.280 101 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.280 101 G C 0.272 175.078 174.900 -0.158 0.000 1.649 101 G CA 0.873 45.918 45.100 -0.092 0.000 1.108 101 G HN 0.582 nan 8.290 nan 0.000 0.667 102 Q N -2.163 117.511 119.800 -0.211 0.000 1.562 102 Q HA 0.283 4.623 4.340 -0.000 0.000 0.144 102 Q C -0.814 174.886 176.000 -0.500 0.000 0.455 102 Q CA -0.115 55.415 55.803 -0.456 0.000 0.775 102 Q CB 0.164 28.595 28.738 -0.512 0.000 0.814 102 Q HN 0.582 nan 8.270 nan 0.000 0.180 103 W N 1.735 122.991 121.300 -0.073 0.000 2.438 103 W HA 0.759 5.419 4.660 -0.000 0.000 0.324 103 W C -0.118 176.284 176.519 -0.196 0.000 1.119 103 W CA -0.657 56.618 57.345 -0.116 0.000 1.221 103 W CB 1.324 30.749 29.460 -0.058 0.000 1.253 103 W HN 0.387 nan 8.180 nan 0.000 0.555 104 A N 2.280 125.091 122.820 -0.015 0.000 2.302 104 A HA 0.905 5.225 4.320 -0.000 0.000 0.285 104 A C 0.433 177.750 177.584 -0.445 0.000 1.105 104 A CA 0.444 52.373 52.037 -0.179 0.000 0.816 104 A CB 0.376 19.157 19.000 -0.364 0.000 1.067 104 A HN 1.328 nan 8.150 nan 0.000 0.489 105 G N -0.338 108.184 108.800 -0.463 0.000 2.384 105 G HA2 0.394 4.354 3.960 -0.000 0.000 0.668 105 G HA3 0.394 4.354 3.960 -0.000 0.000 0.668 105 G C -0.076 174.514 174.900 -0.517 0.000 1.280 105 G CA -0.157 44.373 45.100 -0.949 0.000 0.992 105 G HN 2.014 nan 8.290 nan 0.000 0.512 106 S N -0.060 115.435 115.700 -0.341 0.000 2.608 106 S HA 0.703 5.173 4.470 -0.000 0.000 0.261 106 S C 1.746 176.334 174.600 -0.020 0.000 1.314 106 S CA 0.979 59.153 58.200 -0.045 0.000 0.992 106 S CB 1.000 64.274 63.200 0.124 0.000 0.935 106 S HN 2.867 nan 8.310 nan 0.000 0.564 107 G N 1.335 110.152 108.800 0.028 0.000 2.622 107 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.307 107 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.307 107 G C 0.833 175.746 174.900 0.021 0.000 1.226 107 G CA 0.667 45.792 45.100 0.042 0.000 0.997 107 G HN 1.936 nan 8.290 nan 0.000 0.551 108 A N 0.814 123.662 122.820 0.046 0.000 2.278 108 A HA 0.634 4.954 4.320 -0.000 0.000 0.212 108 A C 1.969 179.593 177.584 0.067 0.000 1.213 108 A CA 1.648 53.721 52.037 0.060 0.000 0.840 108 A CB -0.962 18.090 19.000 0.085 0.000 0.866 108 A HN 2.890 nan 8.150 nan 0.000 0.489 109 G N -1.274 107.504 108.800 -0.036 0.000 2.757 109 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.638 109 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.638 109 G C -0.675 174.215 174.900 -0.017 0.000 1.344 109 G CA -0.551 44.440 45.100 -0.183 0.000 0.855 109 G HN 0.450 nan 8.290 nan 0.000 0.537 110 F N 1.154 121.129 119.950 0.041 0.000 2.332 110 F HA 0.526 5.053 4.527 -0.000 0.000 0.368 110 F C 0.768 176.305 175.800 -0.439 0.000 1.110 110 F CA -1.377 56.552 58.000 -0.119 0.000 1.087 110 F CB 1.502 40.473 39.000 -0.047 0.000 1.235 110 F HN 0.662 nan 8.300 nan 0.000 0.470 111 E N 3.847 123.691 120.200 -0.593 0.000 2.344 111 E HA 0.206 4.555 4.350 -0.000 0.000 0.270 111 E C -0.326 175.707 176.600 -0.944 0.000 1.021 111 E CA -0.545 54.941 56.400 -1.523 0.000 0.887 111 E CB 0.603 29.742 29.700 -0.935 0.000 0.997 111 E HN 0.348 nan 8.360 nan 0.000 0.429 112 R N 2.355 122.141 120.500 -1.190 0.000 2.393 112 R HA 0.415 4.754 4.340 -0.000 0.000 0.310 112 R C -0.453 175.778 176.300 -0.115 0.000 0.968 112 R CA -0.721 55.198 56.100 -0.302 0.000 0.867 112 R CB 1.463 31.852 30.300 0.149 0.000 1.124 112 R HN 0.560 nan 8.270 nan 0.000 0.450 113 A N 2.636 125.431 122.820 -0.042 0.000 2.466 113 A HA 0.107 4.427 4.320 -0.000 0.000 0.238 113 A C 0.219 177.866 177.584 0.105 0.000 1.074 113 A CA -0.169 51.877 52.037 0.015 0.000 0.774 113 A CB 0.174 19.163 19.000 -0.018 0.000 1.015 113 A HN 0.674 nan 8.150 nan 0.000 0.498 114 E N -0.103 120.169 120.200 0.120 0.000 2.404 114 E HA 0.349 4.699 4.350 -0.000 0.000 0.261 114 E C 1.049 177.719 176.600 0.118 0.000 1.074 114 E CA 0.873 57.365 56.400 0.153 0.000 0.917 114 E CB 0.308 30.087 29.700 0.131 0.000 0.965 114 E HN 1.323 nan 8.360 nan 0.000 0.433 115 G N 1.763 110.654 108.800 0.152 0.000 2.249 115 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 115 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 115 G C 0.554 175.496 174.900 0.070 0.000 1.036 115 G CA 0.595 45.771 45.100 0.127 0.000 0.824 115 G HN 0.399 nan 8.290 nan 0.000 0.504 116 S N -1.272 114.447 115.700 0.032 0.000 2.540 116 S HA 0.428 4.898 4.470 -0.000 0.000 0.218 116 S C -0.027 174.237 174.600 -0.559 0.000 0.977 116 S CA 0.112 58.148 58.200 -0.273 0.000 0.918 116 S CB 0.334 63.280 63.200 -0.424 0.000 0.806 116 S HN 0.524 nan 8.310 nan 0.000 0.496 117 Y N 0.125 120.520 120.300 0.158 0.000 2.492 117 Y HA 0.593 5.143 4.550 -0.000 0.000 0.346 117 Y C -0.430 175.603 175.900 0.221 0.000 0.997 117 Y CA -1.065 57.151 58.100 0.192 0.000 1.025 117 Y CB 1.142 39.802 38.460 0.335 0.000 1.263 117 Y HN -0.068 nan 8.280 nan 0.000 0.454 118 I N 2.922 123.673 120.570 0.301 0.000 2.474 118 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 118 I C -1.246 175.049 176.117 0.297 0.000 1.005 118 I CA -0.858 60.611 61.300 0.281 0.000 1.113 118 I CB 1.650 39.745 38.000 0.157 0.000 1.289 118 I HN 0.548 nan 8.210 nan 0.000 0.436 119 Y N 5.917 126.361 120.300 0.239 0.000 2.387 119 Y HA 0.623 5.173 4.550 -0.000 0.000 0.336 119 Y C -0.210 175.779 175.900 0.148 0.000 1.067 119 Y CA -0.722 57.511 58.100 0.222 0.000 1.114 119 Y CB 2.215 40.773 38.460 0.163 0.000 1.208 119 Y HN 0.387 nan 8.280 nan 0.000 0.458 120 I N 2.641 123.379 120.570 0.279 0.000 2.498 120 I HA 0.873 5.043 4.170 -0.000 0.000 0.290 120 I C -1.330 174.911 176.117 0.206 0.000 1.032 120 I CA -0.323 61.097 61.300 0.199 0.000 1.073 120 I CB 1.004 39.084 38.000 0.133 0.000 1.251 120 I HN 0.709 nan 8.210 nan 0.000 0.426 121 A N 7.660 130.578 122.820 0.165 0.000 2.610 121 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 121 A C -3.005 174.601 177.584 0.037 0.000 1.086 121 A CA -1.256 50.858 52.037 0.127 0.000 0.677 121 A CB 1.477 20.545 19.000 0.114 0.000 1.278 121 A HN 0.429 nan 8.150 nan 0.000 0.414 122 P HA -0.003 nan 4.420 nan 0.000 0.266 122 P C -0.574 176.623 177.300 -0.173 0.000 1.193 122 P CA 0.116 62.938 63.100 -0.462 0.000 0.770 122 P CB 0.380 31.451 31.700 -1.048 0.000 0.836 123 N N 2.832 121.478 118.700 -0.090 0.000 3.245 123 N HA -0.017 4.723 4.740 -0.000 0.000 0.296 123 N C 0.208 175.693 175.510 -0.041 0.000 1.254 123 N CA -0.157 52.867 53.050 -0.043 0.000 1.190 123 N CB -1.187 37.298 38.487 -0.004 0.000 1.460 123 N HN 0.295 nan 8.380 nan 0.000 0.538 124 N N 0.155 118.823 118.700 -0.054 0.000 2.194 124 N HA 0.193 4.933 4.740 -0.000 0.000 0.231 124 N C 0.892 176.428 175.510 0.044 0.000 1.247 124 N CA 0.163 53.207 53.050 -0.010 0.000 0.884 124 N CB 0.201 38.669 38.487 -0.031 0.000 1.146 124 N HN 0.207 nan 8.380 nan 0.000 0.516 125 G N 0.451 109.265 108.800 0.023 0.000 2.176 125 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.232 125 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.232 125 G C 0.650 175.616 174.900 0.110 0.000 0.986 125 G CA 0.279 45.409 45.100 0.050 0.000 0.643 125 G HN 0.314 nan 8.290 nan 0.000 0.522 126 L N 0.701 121.983 121.223 0.098 0.000 2.081 126 L HA 0.162 4.502 4.340 -0.000 0.000 0.212 126 L C 2.329 179.232 176.870 0.055 0.000 1.080 126 L CA 2.380 57.294 54.840 0.123 0.000 0.754 126 L CB -0.284 41.821 42.059 0.076 0.000 0.893 126 L HN 0.438 nan 8.230 nan 0.000 0.433 127 L N -1.448 119.745 121.223 -0.051 0.000 2.612 127 L HA 0.001 4.341 4.340 -0.000 0.000 0.230 127 L C 1.923 178.657 176.870 -0.227 0.000 1.140 127 L CA 0.117 54.863 54.840 -0.156 0.000 0.896 127 L CB -0.859 41.087 42.059 -0.188 0.000 1.065 127 L HN 0.190 nan 8.230 nan 0.000 0.447 128 T N -0.093 114.280 114.554 -0.302 0.000 2.624 128 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 128 T C 2.028 176.510 174.700 -0.364 0.000 1.041 128 T CA 2.473 64.280 62.100 -0.488 0.000 1.159 128 T CB -0.271 67.892 68.868 -1.174 0.000 0.863 128 T HN 0.582 nan 8.240 nan 0.000 0.434 129 T N 0.222 114.602 114.554 -0.290 0.000 2.942 129 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 129 T C 2.046 176.657 174.700 -0.148 0.000 1.062 129 T CA 0.654 62.653 62.100 -0.168 0.000 1.139 129 T CB -0.772 68.068 68.868 -0.048 0.000 0.883 129 T HN 0.183 nan 8.240 nan 0.000 0.468 130 V N 2.056 121.875 119.914 -0.157 0.000 2.252 130 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 130 V C 2.768 178.822 176.094 -0.066 0.000 1.056 130 V CA 1.848 64.067 62.300 -0.135 0.000 1.022 130 V CB -0.745 30.764 31.823 -0.524 0.000 0.641 130 V HN 0.486 nan 8.190 nan 0.000 0.445 131 L N -0.561 120.589 121.223 -0.122 0.000 2.093 131 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 131 L C 2.542 179.406 176.870 -0.011 0.000 1.085 131 L CA 1.763 56.591 54.840 -0.019 0.000 0.755 131 L CB -0.635 41.388 42.059 -0.060 0.000 0.904 131 L HN 0.416 nan 8.230 nan 0.000 0.435 132 E N 0.519 120.663 120.200 -0.094 0.000 2.051 132 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 132 E C 2.012 178.528 176.600 -0.139 0.000 0.991 132 E CA 1.435 57.771 56.400 -0.107 0.000 0.799 132 E CB 0.155 29.773 29.700 -0.137 0.000 0.748 132 E HN 0.505 nan 8.360 nan 0.000 0.449 133 E N -1.062 118.998 120.200 -0.233 0.000 2.170 133 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 133 E C 1.821 178.153 176.600 -0.447 0.000 0.981 133 E CA 0.608 56.774 56.400 -0.390 0.000 0.830 133 E CB 0.135 29.505 29.700 -0.550 0.000 0.775 133 E HN 0.444 nan 8.360 nan 0.000 0.470 134 H N -0.537 118.521 119.070 -0.019 0.000 2.750 134 H HA 0.219 4.775 4.556 -0.000 0.000 0.263 134 H C 1.197 176.559 175.328 0.058 0.000 0.964 134 H CA 0.759 56.824 56.048 0.028 0.000 1.205 134 H CB 0.858 30.651 29.762 0.050 0.000 1.454 134 H HN 0.158 nan 8.280 nan 0.000 0.503 135 G N 1.298 110.182 108.800 0.139 0.000 2.804 135 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.230 135 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.230 135 G C -0.768 174.283 174.900 0.252 0.000 1.386 135 G CA 0.003 45.182 45.100 0.132 0.000 0.875 135 G HN 0.583 nan 8.290 nan 0.000 0.557 136 Y N -3.148 117.181 120.300 0.048 0.000 2.609 136 Y HA 0.738 5.288 4.550 -0.000 0.000 0.336 136 Y C 0.455 176.382 175.900 0.045 0.000 1.129 136 Y CA -1.223 56.912 58.100 0.058 0.000 1.040 136 Y CB 0.841 39.322 38.460 0.035 0.000 1.310 136 Y HN 0.468 nan 8.280 nan 0.000 0.460 137 L N 0.978 122.285 121.223 0.140 0.000 2.470 137 L HA 0.335 4.675 4.340 -0.000 0.000 0.219 137 L C -0.225 176.694 176.870 0.081 0.000 1.071 137 L CA 0.449 55.316 54.840 0.046 0.000 0.850 137 L CB 0.373 42.488 42.059 0.093 0.000 1.040 137 L HN 0.844 nan 8.230 nan 0.000 0.475 138 E N -0.427 119.911 120.200 0.229 0.000 2.388 138 E HA 0.704 5.053 4.350 -0.000 0.000 0.280 138 E C -1.488 175.159 176.600 0.078 0.000 1.019 138 E CA -0.968 55.498 56.400 0.110 0.000 0.806 138 E CB 2.157 31.935 29.700 0.129 0.000 1.246 138 E HN -0.094 nan 8.360 nan 0.000 0.443 139 A N 1.705 124.349 122.820 -0.293 0.000 2.488 139 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 139 A C -2.049 175.193 177.584 -0.570 0.000 1.044 139 A CA -0.644 51.226 52.037 -0.279 0.000 0.693 139 A CB 1.043 19.888 19.000 -0.258 0.000 1.272 139 A HN 0.526 nan 8.150 nan 0.000 0.402 140 Y N 0.051 120.374 120.300 0.040 0.000 2.524 140 Y HA 0.516 5.066 4.550 -0.000 0.000 0.347 140 Y C 0.235 176.152 175.900 0.029 0.000 1.005 140 Y CA -0.632 57.492 58.100 0.042 0.000 1.025 140 Y CB 1.871 40.367 38.460 0.061 0.000 1.275 140 Y HN 0.791 nan 8.280 nan 0.000 0.460 141 E N 1.313 121.620 120.200 0.179 0.000 2.338 141 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 141 E C -1.222 175.449 176.600 0.120 0.000 1.029 141 E CA -0.388 56.081 56.400 0.115 0.000 0.872 141 E CB 0.933 30.681 29.700 0.080 0.000 1.015 141 E HN 0.460 nan 8.360 nan 0.000 0.417 142 V N 5.138 125.104 119.914 0.087 0.000 2.339 142 V HA 0.104 4.224 4.120 -0.000 0.000 0.261 142 V C 0.956 177.055 176.094 0.009 0.000 1.058 142 V CA 0.310 62.640 62.300 0.049 0.000 0.897 142 V CB 0.461 32.309 31.823 0.043 0.000 1.052 142 V HN 0.924 nan 8.190 nan 0.000 0.480 143 T N -0.660 113.894 114.554 -0.001 0.000 2.993 143 T HA 0.116 4.466 4.350 -0.000 0.000 0.260 143 T C 0.905 175.579 174.700 -0.043 0.000 0.939 143 T CA 0.383 62.474 62.100 -0.016 0.000 0.886 143 T CB 0.402 69.279 68.868 0.014 0.000 1.209 143 T HN 0.485 nan 8.240 nan 0.000 0.518 144 S N 3.775 119.443 115.700 -0.053 0.000 2.531 144 S HA 0.269 4.738 4.470 -0.000 0.000 0.279 144 S C -1.255 173.264 174.600 -0.135 0.000 1.305 144 S CA -1.289 56.870 58.200 -0.067 0.000 1.058 144 S CB 1.003 64.185 63.200 -0.030 0.000 0.899 144 S HN 0.153 nan 8.310 nan 0.000 0.493 145 P HA -0.062 nan 4.420 nan 0.000 0.228 145 P C 0.506 177.696 177.300 -0.184 0.000 1.151 145 P CA 0.865 63.890 63.100 -0.124 0.000 0.770 145 P CB 0.076 31.731 31.700 -0.075 0.000 0.786 146 K N 0.008 120.273 120.400 -0.226 0.000 2.283 146 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 146 K C 1.738 177.870 176.600 -0.780 0.000 1.048 146 K CA 1.390 57.461 56.287 -0.360 0.000 0.948 146 K CB -0.091 32.283 32.500 -0.211 0.000 0.742 146 K HN 0.189 nan 8.250 nan 0.000 0.458 147 V N -2.039 117.452 119.914 -0.705 0.000 3.502 147 V HA 0.309 4.429 4.120 -0.000 0.000 0.288 147 V C 0.264 176.167 176.094 -0.319 0.000 1.461 147 V CA -0.589 61.243 62.300 -0.780 0.000 1.029 147 V CB -0.370 30.977 31.823 -0.794 0.000 0.843 147 V HN 0.145 nan 8.190 nan 0.000 0.438 148 I N -2.947 117.474 120.570 -0.248 0.000 2.934 148 I HA 0.828 4.997 4.170 -0.000 0.000 0.306 148 I C -3.027 173.003 176.117 -0.146 0.000 1.110 148 I CA -2.756 58.440 61.300 -0.174 0.000 1.019 148 I CB 1.824 39.716 38.000 -0.180 0.000 1.227 148 I HN -0.197 nan 8.210 nan 0.000 0.434 149 P HA 0.195 nan 4.420 nan 0.000 0.271 149 P C -0.195 177.053 177.300 -0.087 0.000 1.218 149 P CA -0.048 62.994 63.100 -0.096 0.000 0.780 149 P CB 0.702 32.350 31.700 -0.088 0.000 0.901 150 E N 0.450 120.613 120.200 -0.061 0.000 2.150 150 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 150 E C 0.258 176.841 176.600 -0.029 0.000 0.985 150 E CA 1.053 57.427 56.400 -0.044 0.000 0.814 150 E CB 0.074 29.755 29.700 -0.033 0.000 0.752 150 E HN 0.525 nan 8.360 nan 0.000 0.466 151 Q N 1.171 120.957 119.800 -0.024 0.000 2.907 151 Q HA 0.228 4.568 4.340 -0.000 0.000 0.262 151 Q C -2.451 173.549 176.000 0.001 0.000 0.997 151 Q CA -1.657 54.144 55.803 -0.003 0.000 0.797 151 Q CB 1.416 30.157 28.738 0.005 0.000 1.228 151 Q HN 0.075 nan 8.270 nan 0.000 0.466 152 P HA 0.026 nan 4.420 nan 0.000 0.275 152 P C -0.259 177.105 177.300 0.108 0.000 1.227 152 P CA -0.292 62.807 63.100 -0.001 0.000 0.781 152 P CB 0.878 32.504 31.700 -0.123 0.000 0.906 153 E N 4.596 124.867 120.200 0.118 0.000 2.406 153 E HA 0.009 4.359 4.350 -0.000 0.000 0.258 153 E C -1.592 175.146 176.600 0.230 0.000 1.043 153 E CA -1.336 55.160 56.400 0.160 0.000 0.929 153 E CB 0.049 29.861 29.700 0.186 0.000 0.969 153 E HN 0.274 nan 8.360 nan 0.000 0.462 154 P HA -0.164 nan 4.420 nan 0.000 0.216 154 P C 0.749 178.018 177.300 -0.051 0.000 1.150 154 P CA 1.690 64.819 63.100 0.049 0.000 0.837 154 P CB 0.075 31.780 31.700 0.009 0.000 0.786 155 T N -6.059 108.518 114.554 0.038 0.000 3.144 155 T HA 0.110 4.460 4.350 -0.000 0.000 0.249 155 T C 0.364 175.139 174.700 0.124 0.000 1.089 155 T CA 0.003 62.115 62.100 0.020 0.000 0.989 155 T CB -0.669 68.198 68.868 -0.000 0.000 0.992 155 T HN -0.135 nan 8.240 nan 0.000 0.540 156 F N 1.456 121.442 119.950 0.060 0.000 2.688 156 F HA 0.456 4.983 4.527 -0.000 0.000 0.376 156 F C -0.124 175.762 175.800 0.144 0.000 1.428 156 F CA -2.816 55.242 58.000 0.097 0.000 1.156 156 F CB -0.081 38.968 39.000 0.081 0.000 1.141 156 F HN 0.004 nan 8.300 nan 0.000 0.521 157 Y N 0.049 120.353 120.300 0.006 0.000 2.421 157 Y HA -0.014 4.536 4.550 -0.000 0.000 0.292 157 Y C 2.450 178.217 175.900 -0.220 0.000 1.136 157 Y CA 1.063 58.950 58.100 -0.355 0.000 1.255 157 Y CB -0.972 36.874 38.460 -1.022 0.000 0.991 157 Y HN 0.316 nan 8.280 nan 0.000 0.552 158 G N -0.317 108.669 108.800 0.310 0.000 2.469 158 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 158 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 158 G C 1.955 176.935 174.900 0.133 0.000 1.136 158 G CA 1.061 46.415 45.100 0.423 0.000 0.759 158 G HN 0.332 nan 8.290 nan 0.000 0.562 159 R N -0.104 120.241 120.500 -0.259 0.000 2.057 159 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 159 R C 2.467 178.573 176.300 -0.324 0.000 1.136 159 R CA 1.038 56.800 56.100 -0.563 0.000 0.968 159 R CB -0.086 29.375 30.300 -1.398 0.000 0.863 159 R HN 0.208 nan 8.270 nan 0.000 0.433 160 E N 0.138 120.174 120.200 -0.273 0.000 2.107 160 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 160 E C 1.552 178.010 176.600 -0.237 0.000 0.982 160 E CA 1.033 57.288 56.400 -0.242 0.000 0.809 160 E CB 0.156 29.706 29.700 -0.250 0.000 0.756 160 E HN 0.360 nan 8.360 nan 0.000 0.459 161 M N -0.251 119.216 119.600 -0.222 0.000 2.313 161 M HA 0.157 4.637 4.480 -0.000 0.000 0.273 161 M C 1.308 177.638 176.300 0.049 0.000 1.049 161 M CA 0.048 55.260 55.300 -0.147 0.000 1.004 161 M CB 1.036 33.485 32.600 -0.251 0.000 1.461 161 M HN -0.109 nan 8.290 nan 0.000 0.514 162 V N -1.052 118.891 119.914 0.049 0.000 3.442 162 V HA 0.292 4.412 4.120 -0.000 0.000 0.205 162 V C 2.202 178.275 176.094 -0.034 0.000 1.320 162 V CA 0.981 63.339 62.300 0.097 0.000 1.306 162 V CB -0.674 31.299 31.823 0.250 0.000 1.267 162 V HN 0.261 nan 8.190 nan 0.000 0.538 163 A N 0.561 123.311 122.820 -0.116 0.000 1.865 163 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 163 A C 2.098 179.534 177.584 -0.247 0.000 1.191 163 A CA 2.370 54.227 52.037 -0.300 0.000 0.623 163 A CB -0.655 18.122 19.000 -0.372 0.000 0.826 163 A HN 0.482 nan 8.150 nan 0.000 0.444 164 I N 0.378 120.833 120.570 -0.192 0.000 2.099 164 I HA -0.171 3.999 4.170 -0.000 0.000 0.239 164 I C -0.382 175.693 176.117 -0.070 0.000 1.066 164 I CA 1.777 62.988 61.300 -0.149 0.000 1.324 164 I CB -1.096 36.833 38.000 -0.119 0.000 1.037 164 I HN 0.278 nan 8.210 nan 0.000 0.401 165 P HA -0.143 nan 4.420 nan 0.000 0.220 165 P C 1.700 178.981 177.300 -0.031 0.000 1.148 165 P CA 1.837 64.925 63.100 -0.019 0.000 0.803 165 P CB -0.201 31.464 31.700 -0.059 0.000 0.782 166 S N 0.329 115.985 115.700 -0.073 0.000 2.382 166 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 166 S C 2.211 176.732 174.600 -0.131 0.000 1.027 166 S CA 1.259 59.404 58.200 -0.091 0.000 0.991 166 S CB -1.356 61.765 63.200 -0.132 0.000 0.823 166 S HN 0.149 nan 8.310 nan 0.000 0.469 167 A N 1.830 124.533 122.820 -0.195 0.000 1.929 167 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 167 A C 2.167 179.608 177.584 -0.238 0.000 1.176 167 A CA 1.275 53.158 52.037 -0.257 0.000 0.628 167 A CB -1.060 17.736 19.000 -0.339 0.000 0.816 167 A HN 0.701 nan 8.150 nan 0.000 0.444 168 H N -0.090 118.898 119.070 -0.137 0.000 2.353 168 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 168 H C 2.089 177.417 175.328 -0.001 0.000 1.090 168 H CA 1.736 57.718 56.048 -0.110 0.000 1.327 168 H CB -0.302 29.288 29.762 -0.287 0.000 1.383 168 H HN 0.412 nan 8.280 nan 0.000 0.508 169 L N 0.153 121.436 121.223 0.099 0.000 2.046 169 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 169 L C 2.945 179.833 176.870 0.030 0.000 1.077 169 L CA 0.975 55.874 54.840 0.098 0.000 0.747 169 L CB -0.514 41.583 42.059 0.063 0.000 0.896 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 A N 0.040 122.839 122.820 -0.036 0.000 1.940 170 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 170 A C 2.379 179.936 177.584 -0.045 0.000 1.176 170 A CA 1.698 53.694 52.037 -0.070 0.000 0.631 170 A CB -0.664 18.260 19.000 -0.126 0.000 0.814 170 A HN 0.412 nan 8.150 nan 0.000 0.446 171 A N -2.016 120.786 122.820 -0.031 0.000 2.239 171 A HA 0.382 4.701 4.320 -0.000 0.000 0.209 171 A C 1.800 179.408 177.584 0.040 0.000 1.171 171 A CA 1.341 53.374 52.037 -0.006 0.000 0.768 171 A CB -0.887 18.101 19.000 -0.019 0.000 0.790 171 A HN 1.916 nan 8.150 nan 0.000 0.478 172 G N -2.098 106.736 108.800 0.056 0.000 2.159 172 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.227 172 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.227 172 G C 0.077 175.022 174.900 0.074 0.000 0.986 172 G CA -0.064 45.063 45.100 0.045 0.000 0.651 172 G HN 0.721 nan 8.290 nan 0.000 0.523 173 F N 3.010 122.959 119.950 -0.000 0.000 2.602 173 F HA 0.479 5.006 4.527 -0.000 0.000 0.385 173 F C -1.398 174.378 175.800 -0.039 0.000 1.063 173 F CA -1.379 56.615 58.000 -0.010 0.000 1.233 173 F CB 0.581 39.591 39.000 0.017 0.000 1.067 173 F HN -0.004 nan 8.300 nan 0.000 0.564 174 P HA -0.080 nan 4.420 nan 0.000 0.263 174 P C 0.555 177.721 177.300 -0.224 0.000 1.195 174 P CA 0.017 62.906 63.100 -0.351 0.000 0.762 174 P CB 0.691 32.127 31.700 -0.440 0.000 0.799 175 L N 4.635 125.796 121.223 -0.104 0.000 2.042 175 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 175 L C 1.983 178.582 176.870 -0.451 0.000 1.076 175 L CA 2.547 57.330 54.840 -0.096 0.000 0.749 175 L CB -1.379 40.686 42.059 0.010 0.000 0.893 175 L HN 0.405 nan 8.230 nan 0.000 0.432 176 S N -1.864 113.474 115.700 -0.604 0.000 2.547 176 S HA -0.105 4.364 4.470 -0.000 0.000 0.235 176 S C 1.509 175.793 174.600 -0.527 0.000 0.980 176 S CA 0.926 58.530 58.200 -0.993 0.000 0.941 176 S CB -0.630 62.318 63.200 -0.420 0.000 0.763 176 S HN 0.681 nan 8.310 nan 0.000 0.532 177 E N 0.936 120.947 120.200 -0.314 0.000 2.479 177 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 177 E C 1.784 178.481 176.600 0.161 0.000 1.049 177 E CA 0.477 56.799 56.400 -0.129 0.000 0.870 177 E CB 0.324 29.800 29.700 -0.373 0.000 0.944 177 E HN 0.646 nan 8.360 nan 0.000 0.492 178 V N -2.295 117.696 119.914 0.128 0.000 2.809 178 V HA 0.217 4.337 4.120 -0.000 0.000 0.256 178 V C 0.863 176.997 176.094 0.067 0.000 1.080 178 V CA 0.996 63.377 62.300 0.135 0.000 1.102 178 V CB -0.171 31.703 31.823 0.085 0.000 0.705 178 V HN 0.176 nan 8.190 nan 0.000 0.475 179 G N 0.624 109.462 108.800 0.063 0.000 2.327 179 G HA2 0.314 4.274 3.960 -0.000 0.000 0.291 179 G HA3 0.314 4.274 3.960 -0.000 0.000 0.291 179 G C -0.636 174.366 174.900 0.169 0.000 1.290 179 G CA -0.706 44.451 45.100 0.096 0.000 0.857 179 G HN 0.796 nan 8.290 nan 0.000 0.520 180 R N -0.010 120.586 120.500 0.159 0.000 2.641 180 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 180 R C -2.500 173.946 176.300 0.244 0.000 1.074 180 R CA -0.868 55.339 56.100 0.178 0.000 1.133 180 R CB 0.268 30.628 30.300 0.100 0.000 1.029 180 R HN 0.257 nan 8.270 nan 0.000 0.488 181 P HA 0.015 nan 4.420 nan 0.000 0.268 181 P C -0.846 176.425 177.300 -0.048 0.000 1.205 181 P CA 0.038 63.121 63.100 -0.029 0.000 0.771 181 P CB 0.506 32.183 31.700 -0.039 0.000 0.858 182 L N 2.466 123.617 121.223 -0.121 0.000 2.295 182 L HA 0.325 4.665 4.340 -0.000 0.000 0.285 182 L C 0.953 177.769 176.870 -0.090 0.000 1.035 182 L CA -0.605 54.176 54.840 -0.097 0.000 0.806 182 L CB 0.945 42.940 42.059 -0.107 0.000 1.214 182 L HN 0.314 nan 8.230 nan 0.000 0.426 183 E N 0.960 121.096 120.200 -0.108 0.000 2.390 183 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 183 E C 0.137 176.687 176.600 -0.083 0.000 1.076 183 E CA -0.171 56.190 56.400 -0.064 0.000 0.905 183 E CB 1.125 30.810 29.700 -0.026 0.000 0.984 183 E HN 0.558 nan 8.360 nan 0.000 0.427 184 D N 1.017 121.457 120.400 0.066 0.000 2.133 184 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 184 D C 1.713 178.038 176.300 0.043 0.000 0.997 184 D CA 1.922 55.992 54.000 0.116 0.000 0.840 184 D CB 0.046 40.949 40.800 0.172 0.000 0.947 184 D HN 0.651 nan 8.370 nan 0.000 0.452 185 H N -0.890 118.195 119.070 0.026 0.000 2.521 185 H HA 0.117 4.673 4.556 -0.000 0.000 0.286 185 H C 1.371 176.701 175.328 0.003 0.000 1.034 185 H CA 1.165 57.219 56.048 0.011 0.000 1.278 185 H CB -0.307 29.461 29.762 0.010 0.000 1.386 185 H HN 0.273 nan 8.280 nan 0.000 0.567 186 E N 0.740 120.665 120.200 -0.458 0.000 2.481 186 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 186 E C -0.111 176.399 176.600 -0.149 0.000 1.047 186 E CA -0.047 56.168 56.400 -0.308 0.000 0.867 186 E CB 0.363 29.858 29.700 -0.341 0.000 0.858 186 E HN 0.582 nan 8.360 nan 0.000 0.513 187 I N 2.315 122.807 120.570 -0.130 0.000 2.301 187 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 187 I C 0.067 176.133 176.117 -0.084 0.000 1.046 187 I CA -0.645 60.583 61.300 -0.120 0.000 1.282 187 I CB 1.085 38.974 38.000 -0.185 0.000 1.409 187 I HN -0.224 nan 8.210 nan 0.000 0.484 188 V N 7.521 127.397 119.914 -0.063 0.000 2.673 188 V HA 0.074 4.194 4.120 -0.000 0.000 0.303 188 V C 0.518 176.572 176.094 -0.066 0.000 1.046 188 V CA 0.271 62.548 62.300 -0.037 0.000 1.126 188 V CB 0.236 32.054 31.823 -0.008 0.000 0.934 188 V HN 0.706 nan 8.190 nan 0.000 0.487 189 R N 3.440 123.904 120.500 -0.060 0.000 2.750 189 R HA 0.626 4.966 4.340 -0.000 0.000 0.281 189 R C -0.790 175.478 176.300 -0.052 0.000 0.972 189 R CA -0.609 55.407 56.100 -0.139 0.000 0.912 189 R CB 2.020 32.219 30.300 -0.168 0.000 1.187 189 R HN 0.658 nan 8.270 nan 0.000 0.464 190 F N -0.388 119.550 119.950 -0.019 0.000 2.378 190 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 190 F C -0.129 175.663 175.800 -0.013 0.000 1.097 190 F CA -1.231 56.761 58.000 -0.014 0.000 1.079 190 F CB 0.607 39.597 39.000 -0.015 0.000 1.240 190 F HN 0.170 nan 8.300 nan 0.000 0.519 191 N N 2.143 121.022 118.700 0.297 0.000 2.488 191 N HA 0.248 4.988 4.740 -0.000 0.000 0.274 191 N C -0.689 175.001 175.510 0.299 0.000 1.111 191 N CA -0.344 52.821 53.050 0.191 0.000 0.974 191 N CB 0.926 39.481 38.487 0.113 0.000 1.089 191 N HN 0.567 nan 8.380 nan 0.000 0.465 192 R N 2.190 122.810 120.500 0.200 0.000 2.229 192 R HA 0.334 4.674 4.340 -0.000 0.000 0.328 192 R C -1.839 174.520 176.300 0.098 0.000 1.009 192 R CA -1.382 54.833 56.100 0.191 0.000 0.864 192 R CB 0.636 31.030 30.300 0.156 0.000 1.085 192 R HN 0.410 nan 8.270 nan 0.000 0.453 193 P HA 0.042 nan 4.420 nan 0.000 0.268 193 P C -0.813 176.514 177.300 0.045 0.000 1.204 193 P CA -0.192 62.936 63.100 0.047 0.000 0.768 193 P CB 0.899 32.619 31.700 0.032 0.000 0.842 194 A N 3.295 126.136 122.820 0.035 0.000 2.340 194 A HA 0.340 4.660 4.320 -0.000 0.000 0.268 194 A C 0.166 177.769 177.584 0.032 0.000 1.100 194 A CA -0.684 51.371 52.037 0.031 0.000 0.803 194 A CB 0.419 19.431 19.000 0.020 0.000 1.043 194 A HN 0.416 nan 8.150 nan 0.000 0.488 195 V N 3.393 123.328 119.914 0.036 0.000 2.521 195 V HA 0.111 4.231 4.120 -0.000 0.000 0.286 195 V C 0.380 176.487 176.094 0.021 0.000 1.034 195 V CA 0.080 62.401 62.300 0.034 0.000 1.045 195 V CB 0.355 32.204 31.823 0.042 0.000 0.974 195 V HN 0.876 nan 8.190 nan 0.000 0.480 196 E N 3.665 123.876 120.200 0.018 0.000 2.227 196 E HA 0.438 4.788 4.350 -0.000 0.000 0.268 196 E C -0.693 175.912 176.600 0.009 0.000 0.990 196 E CA -0.685 55.722 56.400 0.012 0.000 0.856 196 E CB 1.951 31.658 29.700 0.012 0.000 1.159 196 E HN 0.614 nan 8.360 nan 0.000 0.401 197 Q N 1.009 120.812 119.800 0.004 0.000 2.314 197 Q HA 0.255 4.595 4.340 -0.000 0.000 0.259 197 Q C -1.213 174.788 176.000 0.002 0.000 0.951 197 Q CA -0.308 55.496 55.803 0.002 0.000 0.909 197 Q CB 1.178 29.915 28.738 -0.002 0.000 1.236 197 Q HN 0.168 nan 8.270 nan 0.000 0.444 198 D N 2.522 122.924 120.400 0.003 0.000 2.420 198 D HA 0.447 5.087 4.640 -0.000 0.000 0.255 198 D C 0.463 176.763 176.300 0.001 0.000 1.185 198 D CA 0.755 54.756 54.000 0.003 0.000 0.904 198 D CB 0.537 41.339 40.800 0.005 0.000 1.102 198 D HN 0.643 nan 8.370 nan 0.000 0.534 199 G N 3.974 112.774 108.800 -0.001 0.000 2.536 199 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.280 199 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.280 199 G C 0.801 175.700 174.900 -0.003 0.000 1.152 199 G CA 0.407 45.507 45.100 -0.002 0.000 0.970 199 G HN 0.511 nan 8.290 nan 0.000 0.549 200 E N 1.161 121.359 120.200 -0.003 0.000 2.474 200 E HA 0.533 4.882 4.350 -0.000 0.000 0.195 200 E C 1.306 177.904 176.600 -0.004 0.000 1.039 200 E CA 0.679 57.076 56.400 -0.005 0.000 0.881 200 E CB -0.029 29.668 29.700 -0.005 0.000 0.970 200 E HN 0.869 nan 8.360 nan 0.000 0.486 201 A N 0.657 123.477 122.820 -0.001 0.000 2.304 201 A HA 0.525 4.845 4.320 -0.000 0.000 0.301 201 A C -0.653 176.932 177.584 0.002 0.000 1.132 201 A CA -0.497 51.541 52.037 0.001 0.000 0.819 201 A CB 0.559 19.562 19.000 0.005 0.000 1.094 201 A HN 0.229 nan 8.150 nan 0.000 0.492 202 L N 2.229 123.454 121.223 0.003 0.000 2.282 202 L HA 0.470 4.809 4.340 -0.000 0.000 0.288 202 L C -0.847 176.031 176.870 0.014 0.000 1.033 202 L CA -0.702 54.142 54.840 0.006 0.000 0.807 202 L CB 1.619 43.678 42.059 0.002 0.000 1.209 202 L HN 0.408 nan 8.230 nan 0.000 0.423 203 V N 2.831 122.756 119.914 0.017 0.000 2.384 203 V HA 0.797 4.917 4.120 -0.000 0.000 0.287 203 V C 0.473 176.583 176.094 0.027 0.000 1.020 203 V CA -0.217 62.096 62.300 0.021 0.000 0.850 203 V CB 1.078 32.911 31.823 0.018 0.000 0.987 203 V HN 0.954 nan 8.190 nan 0.000 0.436 204 G N 3.284 112.103 108.800 0.032 0.000 3.107 204 G HA2 0.834 4.794 3.960 -0.000 0.000 0.233 204 G HA3 0.834 4.794 3.960 -0.000 0.000 0.233 204 G C -0.823 174.097 174.900 0.033 0.000 1.168 204 G CA 0.054 45.176 45.100 0.036 0.000 0.801 204 G HN 1.145 nan 8.290 nan 0.000 0.605 205 V N -2.489 117.445 119.914 0.033 0.000 3.078 205 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 205 V C -0.263 175.849 176.094 0.029 0.000 1.138 205 V CA -1.099 61.217 62.300 0.027 0.000 1.007 205 V CB 1.486 33.319 31.823 0.016 0.000 1.045 205 V HN 0.687 nan 8.190 nan 0.000 0.432 206 V N 3.305 123.237 119.914 0.031 0.000 2.450 206 V HA 0.164 4.284 4.120 -0.000 0.000 0.281 206 V C 1.751 177.853 176.094 0.013 0.000 1.019 206 V CA 1.003 63.322 62.300 0.031 0.000 1.062 206 V CB 0.258 32.099 31.823 0.030 0.000 0.979 206 V HN 1.245 nan 8.190 nan 0.000 0.477 207 S N 3.638 119.347 115.700 0.015 0.000 2.425 207 S HA 0.404 4.874 4.470 -0.000 0.000 0.225 207 S C 0.686 175.280 174.600 -0.010 0.000 1.024 207 S CA 0.407 58.596 58.200 -0.018 0.000 0.951 207 S CB 0.254 63.411 63.200 -0.072 0.000 0.796 207 S HN 1.329 nan 8.310 nan 0.000 0.498 208 A N 0.556 123.386 122.820 0.016 0.000 2.594 208 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 208 A C -1.231 176.244 177.584 -0.182 0.000 1.061 208 A CA -0.843 51.157 52.037 -0.062 0.000 0.689 208 A CB 0.682 19.656 19.000 -0.043 0.000 1.280 208 A HN 0.199 nan 8.150 nan 0.000 0.406 209 I N 1.931 122.335 120.570 -0.277 0.000 2.342 209 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 209 I C -0.056 175.590 176.117 -0.784 0.000 1.010 209 I CA -0.132 60.879 61.300 -0.482 0.000 1.308 209 I CB 1.098 38.839 38.000 -0.432 0.000 1.400 209 I HN 0.742 nan 8.210 nan 0.000 0.488 210 D N 6.851 126.743 120.400 -0.846 0.000 2.483 210 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 210 D C 0.175 176.180 176.300 -0.492 0.000 1.173 210 D CA -0.114 53.359 54.000 -0.877 0.000 0.964 210 D CB 0.117 40.246 40.800 -1.117 0.000 1.046 210 D HN 0.274 nan 8.370 nan 0.000 0.517 211 H N 3.578 122.518 119.070 -0.217 0.000 2.707 211 H HA 0.156 4.712 4.556 -0.000 0.000 0.359 211 H C -1.390 173.693 175.328 -0.408 0.000 1.113 211 H CA -1.290 54.655 56.048 -0.172 0.000 1.422 211 H CB 0.776 30.467 29.762 -0.118 0.000 1.443 211 H HN 0.444 nan 8.280 nan 0.000 0.591 212 P HA 0.043 nan 4.420 nan 0.000 0.257 212 P C 0.438 177.609 177.300 -0.215 0.000 1.325 212 P CA 0.315 63.222 63.100 -0.321 0.000 0.850 212 P CB 0.040 31.486 31.700 -0.425 0.000 1.324 213 F N 0.259 120.231 119.950 0.037 0.000 2.619 213 F HA 0.330 4.857 4.527 -0.000 0.000 0.293 213 F C 1.958 177.595 175.800 -0.272 0.000 1.119 213 F CA 0.610 58.557 58.000 -0.088 0.000 1.445 213 F CB -1.067 37.832 39.000 -0.168 0.000 1.119 213 F HN 0.074 nan 8.300 nan 0.000 0.573 214 G N 0.833 109.413 108.800 -0.368 0.000 2.160 214 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 214 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 214 G C -0.001 174.631 174.900 -0.447 0.000 1.008 214 G CA -0.134 44.380 45.100 -0.977 0.000 0.724 214 G HN 0.282 nan 8.290 nan 0.000 0.514 215 N N -0.547 118.027 118.700 -0.211 0.000 2.508 215 N HA 0.406 5.146 4.740 -0.000 0.000 0.264 215 N C 0.219 175.644 175.510 -0.143 0.000 1.216 215 N CA -0.025 53.005 53.050 -0.034 0.000 0.943 215 N CB 1.607 40.236 38.487 0.237 0.000 1.113 215 N HN 0.108 nan 8.380 nan 0.000 0.447 216 V N 2.313 122.235 119.914 0.013 0.000 2.370 216 V HA 0.284 4.403 4.120 -0.000 0.000 0.283 216 V C -0.665 175.553 176.094 0.207 0.000 1.023 216 V CA -0.741 61.558 62.300 -0.002 0.000 0.857 216 V CB 0.620 32.426 31.823 -0.028 0.000 0.985 216 V HN 0.511 nan 8.190 nan 0.000 0.443 217 W N 3.241 124.510 121.300 -0.053 0.000 2.478 217 W HA 0.650 5.310 4.660 -0.000 0.000 0.318 217 W C 0.605 177.076 176.519 -0.080 0.000 1.062 217 W CA -0.997 56.306 57.345 -0.070 0.000 1.210 217 W CB 1.617 31.043 29.460 -0.057 0.000 1.325 217 W HN 0.654 nan 8.180 nan 0.000 0.496 218 T N -0.699 113.932 114.554 0.128 0.000 2.948 218 T HA 0.238 4.588 4.350 -0.000 0.000 0.285 218 T C 0.740 175.462 174.700 0.037 0.000 1.019 218 T CA -0.715 61.425 62.100 0.068 0.000 1.013 218 T CB 1.337 70.241 68.868 0.060 0.000 1.117 218 T HN 0.363 nan 8.240 nan 0.000 0.533 219 N N 0.203 118.928 118.700 0.042 0.000 2.314 219 N HA 0.081 4.821 4.740 -0.000 0.000 0.200 219 N C -0.171 175.518 175.510 0.298 0.000 1.135 219 N CA -0.299 52.799 53.050 0.080 0.000 0.835 219 N CB -0.598 37.905 38.487 0.026 0.000 0.989 219 N HN 0.707 nan 8.380 nan 0.000 0.478 220 I N 1.484 122.202 120.570 0.246 0.000 2.337 220 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 220 I C 0.639 176.841 176.117 0.141 0.000 1.046 220 I CA -0.518 60.878 61.300 0.160 0.000 1.324 220 I CB 0.348 38.383 38.000 0.059 0.000 1.409 220 I HN 0.143 nan 8.210 nan 0.000 0.494 221 H N 6.452 125.476 119.070 -0.076 0.000 2.488 221 H HA 0.226 4.782 4.556 -0.000 0.000 0.347 221 H C 1.150 176.303 175.328 -0.291 0.000 1.174 221 H CA -0.377 55.443 56.048 -0.381 0.000 1.307 221 H CB 1.397 30.833 29.762 -0.544 0.000 1.517 221 H HN 0.620 nan 8.280 nan 0.000 0.554 222 R N 0.791 120.651 120.500 -1.066 0.000 2.140 222 R HA -0.209 4.131 4.340 -0.000 0.000 0.250 222 R C 1.887 177.977 176.300 -0.351 0.000 1.150 222 R CA 2.762 58.445 56.100 -0.694 0.000 0.966 222 R CB -0.510 29.310 30.300 -0.800 0.000 0.869 222 R HN 0.800 nan 8.270 nan 0.000 0.445 223 T N -1.653 112.817 114.554 -0.141 0.000 2.821 223 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 223 T C 1.383 176.059 174.700 -0.041 0.000 1.046 223 T CA 1.412 63.506 62.100 -0.010 0.000 1.139 223 T CB -0.268 68.653 68.868 0.088 0.000 0.871 223 T HN 0.275 nan 8.240 nan 0.000 0.454 224 D N 1.546 121.927 120.400 -0.032 0.000 2.144 224 D HA 0.029 4.669 4.640 -0.000 0.000 0.200 224 D C 2.211 178.472 176.300 -0.065 0.000 0.978 224 D CA 0.839 54.818 54.000 -0.035 0.000 0.833 224 D CB -0.168 40.627 40.800 -0.008 0.000 0.961 224 D HN 0.403 nan 8.370 nan 0.000 0.470 225 L N 0.849 122.007 121.223 -0.109 0.000 2.027 225 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 225 L C 2.384 179.186 176.870 -0.115 0.000 1.074 225 L CA 1.090 55.858 54.840 -0.121 0.000 0.745 225 L CB -0.482 41.474 42.059 -0.172 0.000 0.898 225 L HN -0.080 nan 8.230 nan 0.000 0.433 226 E N 0.301 120.423 120.200 -0.131 0.000 2.118 226 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 226 E C 2.141 178.695 176.600 -0.076 0.000 0.992 226 E CA 1.141 57.474 56.400 -0.111 0.000 0.804 226 E CB -0.040 29.591 29.700 -0.115 0.000 0.741 226 E HN 0.295 nan 8.360 nan 0.000 0.458 227 K N 0.288 120.649 120.400 -0.065 0.000 2.283 227 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 227 K C 1.460 178.035 176.600 -0.042 0.000 1.048 227 K CA 1.026 57.285 56.287 -0.047 0.000 0.948 227 K CB 0.095 32.572 32.500 -0.038 0.000 0.742 227 K HN 0.071 nan 8.250 nan 0.000 0.458 228 A N -0.111 122.680 122.820 -0.048 0.000 2.345 228 A HA 0.285 4.604 4.320 -0.000 0.000 0.225 228 A C 1.076 178.635 177.584 -0.041 0.000 1.243 228 A CA 0.520 52.533 52.037 -0.040 0.000 0.875 228 A CB 0.022 18.999 19.000 -0.038 0.000 0.929 228 A HN 0.447 nan 8.150 nan 0.000 0.502 229 G N -0.520 108.251 108.800 -0.049 0.000 2.148 229 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 229 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 229 G C 0.061 174.928 174.900 -0.055 0.000 0.981 229 G CA 0.391 45.463 45.100 -0.047 0.000 0.670 229 G HN 0.486 nan 8.290 nan 0.000 0.528 230 I N 1.424 121.951 120.570 -0.071 0.000 2.325 230 I HA 0.593 4.763 4.170 -0.000 0.000 0.291 230 I C 1.042 177.082 176.117 -0.128 0.000 1.019 230 I CA 0.256 61.507 61.300 -0.083 0.000 1.302 230 I CB 1.321 39.274 38.000 -0.079 0.000 1.401 230 I HN 0.194 nan 8.210 nan 0.000 0.485 231 G N 4.397 113.127 108.800 -0.116 0.000 3.015 231 G HA2 0.480 4.440 3.960 -0.000 0.000 0.281 231 G HA3 0.480 4.440 3.960 -0.000 0.000 0.281 231 G C -1.342 173.488 174.900 -0.117 0.000 1.386 231 G CA -0.587 44.408 45.100 -0.175 0.000 0.959 231 G HN 0.230 nan 8.290 nan 0.000 0.522 232 Y N 0.176 120.447 120.300 -0.048 0.000 2.811 232 Y HA 0.306 4.856 4.550 -0.000 0.000 0.334 232 Y C 1.701 177.584 175.900 -0.028 0.000 1.247 232 Y CA 1.603 59.679 58.100 -0.039 0.000 1.526 232 Y CB 0.848 39.284 38.460 -0.041 0.000 1.284 232 Y HN 1.195 nan 8.280 nan 0.000 0.586 233 G N 0.810 109.707 108.800 0.161 0.000 2.232 233 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 233 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 233 G C 0.305 175.235 174.900 0.050 0.000 0.996 233 G CA -0.280 44.868 45.100 0.079 0.000 0.626 233 G HN 1.076 nan 8.290 nan 0.000 0.509 234 A N 0.991 123.836 122.820 0.041 0.000 2.492 234 A HA 0.620 4.940 4.320 -0.000 0.000 0.254 234 A C 0.795 178.394 177.584 0.026 0.000 1.091 234 A CA 0.146 52.195 52.037 0.020 0.000 0.768 234 A CB 0.070 19.069 19.000 -0.002 0.000 1.028 234 A HN 0.503 nan 8.150 nan 0.000 0.498 235 R N 2.075 122.589 120.500 0.023 0.000 2.351 235 R HA 0.331 4.671 4.340 -0.000 0.000 0.318 235 R C -0.759 175.556 176.300 0.026 0.000 1.055 235 R CA 0.266 56.383 56.100 0.027 0.000 0.968 235 R CB 0.100 30.414 30.300 0.024 0.000 0.974 235 R HN 0.647 nan 8.270 nan 0.000 0.439 236 L N 2.755 123.999 121.223 0.035 0.000 2.330 236 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 236 L C 0.249 177.148 176.870 0.049 0.000 1.013 236 L CA -0.955 53.906 54.840 0.034 0.000 0.816 236 L CB 1.860 43.938 42.059 0.031 0.000 1.287 236 L HN 0.445 nan 8.230 nan 0.000 0.435 237 R N 2.582 123.109 120.500 0.044 0.000 2.310 237 R HA 0.511 4.851 4.340 -0.000 0.000 0.324 237 R C -1.692 174.648 176.300 0.068 0.000 0.955 237 R CA -0.743 55.391 56.100 0.056 0.000 0.830 237 R CB 1.408 31.728 30.300 0.033 0.000 1.154 237 R HN 0.417 nan 8.270 nan 0.000 0.458 238 L N 4.306 125.598 121.223 0.115 0.000 2.318 238 L HA 0.415 4.755 4.340 -0.000 0.000 0.277 238 L C -1.134 175.851 176.870 0.191 0.000 1.008 238 L CA 0.023 54.942 54.840 0.132 0.000 0.846 238 L CB 1.896 44.029 42.059 0.122 0.000 1.220 238 L HN 0.523 nan 8.230 nan 0.000 0.423 239 T N 6.382 121.006 114.554 0.117 0.000 2.767 239 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 239 T C 0.007 174.779 174.700 0.121 0.000 0.963 239 T CA -0.226 61.931 62.100 0.096 0.000 1.019 239 T CB 0.579 69.466 68.868 0.032 0.000 0.923 239 T HN 0.441 nan 8.240 nan 0.000 0.468 240 L N 2.515 123.838 121.223 0.166 0.000 2.331 240 L HA 0.464 4.804 4.340 -0.000 0.000 0.275 240 L C 0.766 177.691 176.870 0.091 0.000 1.022 240 L CA -0.813 54.117 54.840 0.151 0.000 0.812 240 L CB 0.961 43.161 42.059 0.234 0.000 1.257 240 L HN 0.595 nan 8.230 nan 0.000 0.435 241 D N 1.546 121.989 120.400 0.072 0.000 2.983 241 D HA -0.203 4.437 4.640 -0.000 0.000 0.225 241 D C 1.162 177.479 176.300 0.029 0.000 1.174 241 D CA 1.504 55.534 54.000 0.051 0.000 0.831 241 D CB -0.662 40.172 40.800 0.057 0.000 1.104 241 D HN 1.052 nan 8.370 nan 0.000 0.421 242 G N -2.016 106.799 108.800 0.026 0.000 2.328 242 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.256 242 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.256 242 G C 1.136 176.032 174.900 -0.007 0.000 1.014 242 G CA 1.685 46.791 45.100 0.011 0.000 0.620 242 G HN 1.414 nan 8.290 nan 0.000 0.530 243 V N -3.401 116.502 119.914 -0.018 0.000 3.431 243 V HA 0.666 4.785 4.120 -0.000 0.000 0.255 243 V C 1.015 177.050 176.094 -0.100 0.000 1.403 243 V CA 0.741 63.012 62.300 -0.049 0.000 1.101 243 V CB 0.409 32.207 31.823 -0.042 0.000 0.891 243 V HN 0.479 nan 8.190 nan 0.000 0.446 244 L N 4.657 125.818 121.223 -0.103 0.000 2.358 244 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 244 L C -2.432 174.225 176.870 -0.356 0.000 1.136 244 L CA -1.906 52.795 54.840 -0.232 0.000 0.970 244 L CB 0.562 42.551 42.059 -0.116 0.000 1.314 244 L HN 0.250 nan 8.230 nan 0.000 0.427 245 P HA 0.538 nan 4.420 nan 0.000 0.285 245 P C -1.327 175.527 177.300 -0.744 0.000 1.285 245 P CA -0.564 62.322 63.100 -0.356 0.000 0.854 245 P CB 1.374 32.965 31.700 -0.182 0.000 1.180 246 F N -1.361 118.587 119.950 -0.003 0.000 2.619 246 F HA 0.447 4.974 4.527 -0.000 0.000 0.308 246 F C 0.056 175.867 175.800 0.018 0.000 1.097 246 F CA -0.480 57.526 58.000 0.011 0.000 0.953 246 F CB 2.386 41.403 39.000 0.028 0.000 1.287 246 F HN 0.170 nan 8.300 nan 0.000 0.446 247 E N 1.456 121.779 120.200 0.204 0.000 2.246 247 E HA 0.821 5.171 4.350 -0.000 0.000 0.266 247 E C -1.352 175.318 176.600 0.117 0.000 0.880 247 E CA -0.862 55.612 56.400 0.124 0.000 0.762 247 E CB 2.409 32.150 29.700 0.069 0.000 1.180 247 E HN 0.740 nan 8.360 nan 0.000 0.416 248 A N 3.567 126.445 122.820 0.097 0.000 2.608 248 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 248 A C -2.855 174.769 177.584 0.068 0.000 1.066 248 A CA -1.342 50.745 52.037 0.083 0.000 0.676 248 A CB 1.432 20.490 19.000 0.096 0.000 1.277 248 A HN 0.361 nan 8.150 nan 0.000 0.413 249 P HA 0.322 nan 4.420 nan 0.000 0.275 249 P C -0.432 176.915 177.300 0.078 0.000 1.228 249 P CA -0.214 62.920 63.100 0.058 0.000 0.786 249 P CB 0.632 32.361 31.700 0.049 0.000 0.927 250 L N 3.543 124.819 121.223 0.088 0.000 2.500 250 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 250 L C 0.371 177.381 176.870 0.232 0.000 1.149 250 L CA 1.046 55.970 54.840 0.139 0.000 0.897 250 L CB -0.652 41.459 42.059 0.088 0.000 1.178 250 L HN 0.527 nan 8.230 nan 0.000 0.473 251 T N 2.143 116.810 114.554 0.188 0.000 2.924 251 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 251 T C -2.091 172.546 174.700 -0.105 0.000 1.045 251 T CA -1.834 60.275 62.100 0.014 0.000 1.015 251 T CB 1.667 70.506 68.868 -0.049 0.000 1.103 251 T HN 0.323 nan 8.240 nan 0.000 0.496 252 P HA 0.092 nan 4.420 nan 0.000 0.218 252 P C 0.543 177.668 177.300 -0.292 0.000 1.149 252 P CA 0.983 63.751 63.100 -0.553 0.000 0.817 252 P CB 0.188 31.505 31.700 -0.638 0.000 0.785 253 T N -3.917 110.436 114.554 -0.335 0.000 2.787 253 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 253 T C 0.111 174.503 174.700 -0.513 0.000 1.221 253 T CA -0.620 61.165 62.100 -0.525 0.000 1.006 253 T CB 0.102 68.776 68.868 -0.322 0.000 1.328 253 T HN -0.337 nan 8.240 nan 0.000 0.509 254 F N 1.261 121.022 119.950 -0.315 0.000 2.102 254 F HA 0.103 4.630 4.527 -0.000 0.000 0.298 254 F C 2.772 178.480 175.800 -0.154 0.000 1.105 254 F CA 1.344 59.181 58.000 -0.273 0.000 1.239 254 F CB -0.957 37.864 39.000 -0.298 0.000 0.991 254 F HN 0.634 nan 8.300 nan 0.000 0.474 255 A N -0.161 122.688 122.820 0.049 0.000 2.125 255 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 255 A C 1.708 179.283 177.584 -0.015 0.000 1.156 255 A CA 1.624 53.669 52.037 0.012 0.000 0.671 255 A CB -0.802 18.198 19.000 -0.001 0.000 0.794 255 A HN 0.298 nan 8.150 nan 0.000 0.459 256 D N 0.262 120.635 120.400 -0.045 0.000 2.309 256 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 256 D C 1.865 178.156 176.300 -0.016 0.000 0.968 256 D CA 1.129 55.101 54.000 -0.047 0.000 0.882 256 D CB -0.186 40.564 40.800 -0.083 0.000 0.918 256 D HN 0.497 nan 8.370 nan 0.000 0.503 257 A N -0.002 122.820 122.820 0.002 0.000 2.167 257 A HA 0.365 4.685 4.320 -0.000 0.000 0.214 257 A C 1.659 179.256 177.584 0.022 0.000 1.151 257 A CA 1.382 53.433 52.037 0.024 0.000 0.735 257 A CB -0.178 18.849 19.000 0.045 0.000 0.802 257 A HN 0.318 nan 8.150 nan 0.000 0.467 258 G N -0.532 108.275 108.800 0.012 0.000 2.742 258 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.255 258 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.255 258 G C -0.010 174.898 174.900 0.013 0.000 1.322 258 G CA 0.059 45.165 45.100 0.011 0.000 0.967 258 G HN 0.543 nan 8.290 nan 0.000 0.556 259 E N 0.757 120.967 120.200 0.017 0.000 2.467 259 E HA 0.256 4.606 4.350 -0.000 0.000 0.264 259 E C 0.793 177.403 176.600 0.017 0.000 1.020 259 E CA -0.013 56.397 56.400 0.016 0.000 0.945 259 E CB 0.356 30.069 29.700 0.021 0.000 0.942 259 E HN 0.375 nan 8.360 nan 0.000 0.449 260 I N 2.224 122.800 120.570 0.010 0.000 2.752 260 I HA -0.139 4.030 4.170 -0.000 0.000 0.289 260 I C 1.516 177.642 176.117 0.015 0.000 1.197 260 I CA 1.305 62.608 61.300 0.006 0.000 1.432 260 I CB 0.087 38.086 38.000 -0.002 0.000 1.359 260 I HN 0.946 nan 8.210 nan 0.000 0.571 261 G N 4.294 113.103 108.800 0.015 0.000 2.241 261 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 261 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 261 G C 0.304 175.237 174.900 0.056 0.000 0.998 261 G CA -0.407 44.711 45.100 0.031 0.000 0.621 261 G HN 0.575 nan 8.290 nan 0.000 0.519 262 N N 1.090 119.822 118.700 0.054 0.000 2.453 262 N HA 0.362 5.102 4.740 -0.000 0.000 0.253 262 N C 0.753 176.311 175.510 0.081 0.000 1.252 262 N CA -0.193 52.899 53.050 0.070 0.000 0.917 262 N CB 0.415 38.935 38.487 0.056 0.000 1.117 262 N HN 0.205 nan 8.380 nan 0.000 0.442 263 I N 1.150 121.781 120.570 0.102 0.000 2.496 263 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 263 I C 0.553 176.729 176.117 0.098 0.000 1.080 263 I CA -0.466 60.896 61.300 0.103 0.000 1.404 263 I CB -0.348 37.738 38.000 0.144 0.000 1.403 263 I HN 0.397 nan 8.210 nan 0.000 0.539 264 A N 8.288 131.177 122.820 0.115 0.000 2.303 264 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 264 A C -0.406 177.314 177.584 0.226 0.000 1.192 264 A CA -0.539 51.581 52.037 0.138 0.000 0.821 264 A CB 0.762 19.822 19.000 0.099 0.000 1.188 264 A HN 0.633 nan 8.150 nan 0.000 0.492 265 I N 3.401 124.084 120.570 0.189 0.000 2.378 265 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 265 I C -0.460 175.786 176.117 0.216 0.000 0.992 265 I CA -0.531 60.872 61.300 0.172 0.000 1.154 265 I CB 1.140 39.190 38.000 0.084 0.000 1.315 265 I HN 0.846 nan 8.210 nan 0.000 0.448 266 Y N 4.452 124.743 120.300 -0.015 0.000 2.744 266 Y HA 0.708 5.258 4.550 -0.000 0.000 0.330 266 Y C -1.876 174.003 175.900 -0.036 0.000 1.263 266 Y CA -1.467 56.618 58.100 -0.026 0.000 1.065 266 Y CB 1.150 39.506 38.460 -0.173 0.000 1.306 266 Y HN 0.202 nan 8.280 nan 0.000 0.459 267 L N 3.663 124.887 121.223 0.002 0.000 2.272 267 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 267 L C -0.439 176.380 176.870 -0.086 0.000 1.032 267 L CA -0.858 53.881 54.840 -0.168 0.000 0.810 267 L CB 1.113 43.092 42.059 -0.134 0.000 1.205 267 L HN 0.814 nan 8.230 nan 0.000 0.422 268 N N 0.842 119.373 118.700 -0.282 0.000 2.294 268 N HA -0.019 4.721 4.740 -0.000 0.000 0.248 268 N C 0.960 176.402 175.510 -0.114 0.000 1.300 268 N CA -0.080 52.875 53.050 -0.157 0.000 0.925 268 N CB 0.308 38.420 38.487 -0.625 0.000 1.188 268 N HN 0.529 nan 8.380 nan 0.000 0.512 269 S N -1.633 114.023 115.700 -0.074 0.000 2.547 269 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 269 S C 1.133 175.733 174.600 -0.000 0.000 0.980 269 S CA 0.328 58.530 58.200 0.003 0.000 0.941 269 S CB -0.378 62.867 63.200 0.075 0.000 0.763 269 S HN 0.590 nan 8.310 nan 0.000 0.532 270 R N 0.363 120.823 120.500 -0.066 0.000 2.393 270 R HA 0.276 4.616 4.340 -0.000 0.000 0.244 270 R C 1.248 177.564 176.300 0.027 0.000 0.920 270 R CA 0.364 56.498 56.100 0.058 0.000 1.076 270 R CB 0.090 30.480 30.300 0.150 0.000 1.119 270 R HN 0.554 nan 8.270 nan 0.000 0.524 271 G N 0.770 109.492 108.800 -0.131 0.000 2.143 271 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.248 271 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.248 271 G C -0.352 174.173 174.900 -0.625 0.000 0.991 271 G CA 0.027 44.902 45.100 -0.375 0.000 0.689 271 G HN 0.301 nan 8.290 nan 0.000 0.522 272 Y N -1.129 118.986 120.300 -0.310 0.000 2.334 272 Y HA 0.579 5.129 4.550 -0.000 0.000 0.328 272 Y C 0.775 176.469 175.900 -0.343 0.000 1.130 272 Y CA -1.148 56.790 58.100 -0.270 0.000 1.163 272 Y CB 1.358 39.704 38.460 -0.190 0.000 1.207 272 Y HN 0.199 nan 8.280 nan 0.000 0.471 273 L N 3.142 124.291 121.223 -0.123 0.000 2.559 273 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 273 L C -0.344 176.409 176.870 -0.195 0.000 1.205 273 L CA 0.970 55.703 54.840 -0.179 0.000 0.907 273 L CB -0.367 41.631 42.059 -0.101 0.000 1.153 273 L HN 0.610 nan 8.230 nan 0.000 0.490 274 S N 5.314 120.772 115.700 -0.403 0.000 2.627 274 S HA 0.728 5.198 4.470 -0.000 0.000 0.283 274 S C -1.007 173.397 174.600 -0.327 0.000 1.127 274 S CA -0.613 57.341 58.200 -0.410 0.000 0.863 274 S CB 1.852 64.581 63.200 -0.784 0.000 1.121 274 S HN 0.686 nan 8.310 nan 0.000 0.479 275 I N 0.787 121.345 120.570 -0.021 0.000 2.722 275 I HA 0.825 4.995 4.170 -0.000 0.000 0.295 275 I C -1.164 175.086 176.117 0.222 0.000 1.161 275 I CA -0.415 60.941 61.300 0.093 0.000 1.032 275 I CB 1.609 39.550 38.000 -0.098 0.000 1.244 275 I HN 0.874 nan 8.210 nan 0.000 0.421 276 A N 6.589 129.563 122.820 0.256 0.000 2.588 276 A HA 0.759 5.079 4.320 -0.000 0.000 0.290 276 A C -1.448 176.192 177.584 0.094 0.000 1.136 276 A CA -0.825 51.330 52.037 0.198 0.000 0.681 276 A CB 1.759 20.997 19.000 0.397 0.000 1.282 276 A HN 0.678 nan 8.150 nan 0.000 0.421 277 R N 0.453 120.976 120.500 0.038 0.000 2.668 277 R HA 0.355 4.694 4.340 -0.000 0.000 0.279 277 R C -0.792 175.513 176.300 0.008 0.000 0.976 277 R CA -0.928 55.192 56.100 0.033 0.000 0.978 277 R CB 1.153 31.464 30.300 0.018 0.000 1.133 277 R HN 0.732 nan 8.270 nan 0.000 0.484 278 N N 1.273 119.989 118.700 0.026 0.000 2.416 278 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 278 N C -0.066 175.409 175.510 -0.057 0.000 1.195 278 N CA 0.751 53.803 53.050 0.003 0.000 0.943 278 N CB 0.467 38.973 38.487 0.032 0.000 1.115 278 N HN 0.753 nan 8.380 nan 0.000 0.481 279 A N 1.939 124.669 122.820 -0.149 0.000 2.745 279 A HA 0.073 4.393 4.320 -0.000 0.000 0.296 279 A C 0.145 177.681 177.584 -0.081 0.000 1.500 279 A CA 1.217 53.169 52.037 -0.142 0.000 0.766 279 A CB -1.972 16.971 19.000 -0.095 0.000 1.030 279 A HN 1.243 nan 8.150 nan 0.000 0.489 280 A N -0.983 121.787 122.820 -0.083 0.000 2.606 280 A HA 0.828 5.148 4.320 -0.000 0.000 0.293 280 A C -0.005 177.540 177.584 -0.065 0.000 1.082 280 A CA 0.494 52.504 52.037 -0.046 0.000 0.685 280 A CB 0.575 19.560 19.000 -0.025 0.000 1.284 280 A HN 1.784 nan 8.150 nan 0.000 0.408 281 S N 0.337 116.003 115.700 -0.058 0.000 2.499 281 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 281 S C 0.783 175.282 174.600 -0.168 0.000 1.257 281 S CA -0.427 57.689 58.200 -0.139 0.000 1.050 281 S CB 0.398 63.545 63.200 -0.088 0.000 0.937 281 S HN 1.244 nan 8.310 nan 0.000 0.490 282 L N 6.596 127.704 121.223 -0.191 0.000 2.084 282 L HA 0.349 4.689 4.340 -0.000 0.000 0.202 282 L C 2.384 179.186 176.870 -0.112 0.000 1.074 282 L CA 2.226 57.005 54.840 -0.103 0.000 0.757 282 L CB -1.368 40.637 42.059 -0.090 0.000 0.918 282 L HN 0.806 nan 8.230 nan 0.000 0.444 283 A N -1.150 121.501 122.820 -0.281 0.000 1.898 283 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 283 A C 2.089 179.607 177.584 -0.109 0.000 1.181 283 A CA 1.740 53.651 52.037 -0.210 0.000 0.620 283 A CB -0.952 17.840 19.000 -0.346 0.000 0.819 283 A HN 0.540 nan 8.150 nan 0.000 0.442 284 Y N 0.006 120.241 120.300 -0.108 0.000 2.163 284 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 284 Y C -0.135 175.608 175.900 -0.262 0.000 1.136 284 Y CA 0.977 58.953 58.100 -0.206 0.000 1.147 284 Y CB -2.162 36.201 38.460 -0.162 0.000 0.987 284 Y HN 0.285 nan 8.280 nan 0.000 0.509 285 P HA -0.149 nan 4.420 nan 0.000 0.218 285 P C 0.619 177.871 177.300 -0.081 0.000 1.149 285 P CA 1.712 64.693 63.100 -0.197 0.000 0.817 285 P CB -0.172 31.225 31.700 -0.505 0.000 0.785 286 Y N -3.447 116.964 120.300 0.186 0.000 2.485 286 Y HA 0.213 4.763 4.550 -0.000 0.000 0.260 286 Y C 0.355 176.424 175.900 0.283 0.000 1.173 286 Y CA -0.691 57.543 58.100 0.223 0.000 1.252 286 Y CB -1.490 37.079 38.460 0.181 0.000 1.123 286 Y HN 0.035 nan 8.280 nan 0.000 0.524 287 H N -0.779 118.412 119.070 0.202 0.000 2.713 287 H HA -0.166 4.390 4.556 -0.000 0.000 0.311 287 H C -0.350 175.073 175.328 0.159 0.000 1.175 287 H CA 0.120 56.268 56.048 0.167 0.000 1.143 287 H CB -1.940 27.898 29.762 0.127 0.000 1.434 287 H HN 0.243 nan 8.280 nan 0.000 0.418 288 L N 0.233 121.582 121.223 0.210 0.000 2.397 288 L HA 0.273 4.613 4.340 -0.000 0.000 0.271 288 L C 0.823 177.757 176.870 0.106 0.000 1.148 288 L CA 0.308 55.241 54.840 0.154 0.000 0.825 288 L CB 0.690 42.829 42.059 0.132 0.000 1.117 288 L HN 0.132 nan 8.230 nan 0.000 0.456 289 K N 2.088 122.542 120.400 0.090 0.000 2.482 289 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 289 K C -0.814 175.812 176.600 0.044 0.000 0.969 289 K CA -0.853 55.477 56.287 0.073 0.000 0.842 289 K CB 2.455 35.006 32.500 0.086 0.000 1.359 289 K HN 0.536 nan 8.250 nan 0.000 0.441 290 E N 0.000 120.218 120.200 0.029 0.000 2.415 290 E HA 0.073 4.423 4.350 -0.000 0.000 0.262 290 E C 0.542 177.152 176.600 0.017 0.000 1.038 290 E CA 1.397 57.804 56.400 0.012 0.000 0.921 290 E CB 0.324 30.024 29.700 0.000 0.000 0.950 290 E HN 0.760 nan 8.360 nan 0.000 0.438 291 G N 3.477 112.283 108.800 0.010 0.000 2.241 291 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 291 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 291 G C 0.445 175.358 174.900 0.023 0.000 0.998 291 G CA 0.332 45.439 45.100 0.011 0.000 0.621 291 G HN 0.516 nan 8.290 nan 0.000 0.519 292 M N 2.297 121.917 119.600 0.033 0.000 2.245 292 M HA 0.371 4.850 4.480 -0.000 0.000 0.344 292 M C 1.464 177.787 176.300 0.040 0.000 1.170 292 M CA 0.521 55.847 55.300 0.042 0.000 1.135 292 M CB 0.852 33.487 32.600 0.058 0.000 1.574 292 M HN 0.609 nan 8.290 nan 0.000 0.452 293 S N 2.080 117.803 115.700 0.038 0.000 2.573 293 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 293 S C -0.300 174.328 174.600 0.048 0.000 1.346 293 S CA -0.602 57.620 58.200 0.037 0.000 1.034 293 S CB 0.696 63.914 63.200 0.031 0.000 0.879 293 S HN 0.799 nan 8.310 nan 0.000 0.528 294 A N 2.841 125.688 122.820 0.045 0.000 2.414 294 A HA 0.664 4.984 4.320 -0.000 0.000 0.286 294 A C -0.273 177.338 177.584 0.045 0.000 1.073 294 A CA -0.862 51.208 52.037 0.054 0.000 0.727 294 A CB 1.093 20.124 19.000 0.053 0.000 1.215 294 A HN 0.957 nan 8.150 nan 0.000 0.430 295 R N 2.352 122.880 120.500 0.047 0.000 2.494 295 R HA 0.731 5.071 4.340 -0.000 0.000 0.305 295 R C -1.993 174.330 176.300 0.038 0.000 0.959 295 R CA -0.365 55.757 56.100 0.036 0.000 0.864 295 R CB 1.879 32.196 30.300 0.028 0.000 1.159 295 R HN 0.602 nan 8.270 nan 0.000 0.446 296 V N 4.591 124.521 119.914 0.026 0.000 2.604 296 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 296 V C -1.217 174.885 176.094 0.012 0.000 1.043 296 V CA -0.312 62.001 62.300 0.022 0.000 0.888 296 V CB 1.896 33.726 31.823 0.012 0.000 0.995 296 V HN 1.010 nan 8.190 nan 0.000 0.429 297 E N 5.390 125.598 120.200 0.013 0.000 2.383 297 E HA 0.797 5.147 4.350 -0.000 0.000 0.275 297 E C -0.751 175.853 176.600 0.006 0.000 0.918 297 E CA -0.918 55.485 56.400 0.006 0.000 0.764 297 E CB 2.287 31.991 29.700 0.006 0.000 1.252 297 E HN 0.788 nan 8.360 nan 0.000 0.449 298 A N 0.000 122.820 122.820 -0.000 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.037 52.037 0.000 0.000 0.836 298 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486