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 2c4t_1_C 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 SREMVAIPSA 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 0.000 176.305 176.300 0.009 0.000 0.893 8 R CA 0.000 56.107 56.100 0.012 0.000 0.921 8 R CB 0.000 30.310 30.300 0.017 0.000 0.687 9 P HA 0.274 nan 4.420 nan 0.000 0.271 9 P C -0.408 176.880 177.300 -0.021 0.000 1.218 9 P CA -0.187 62.900 63.100 -0.022 0.000 0.780 9 P CB 0.908 32.584 31.700 -0.039 0.000 0.901 10 I N 2.411 122.957 120.570 -0.040 0.000 2.465 10 I HA 0.387 4.559 4.170 0.004 0.000 0.291 10 I C -0.209 175.816 176.117 -0.153 0.000 1.014 10 I CA -0.717 60.559 61.300 -0.041 0.000 1.093 10 I CB 1.617 39.650 38.000 0.056 0.000 1.267 10 I HN 0.134 nan 8.210 nan 0.000 0.431 11 I N 5.536 126.014 120.570 -0.154 0.000 2.355 11 I HA 0.511 4.683 4.170 0.004 0.000 0.288 11 I C 0.164 176.190 176.117 -0.151 0.000 0.999 11 I CA -0.477 60.694 61.300 -0.214 0.000 1.163 11 I CB 1.723 39.591 38.000 -0.219 0.000 1.316 11 I HN 0.577 nan 8.210 nan 0.000 0.454 12 A N 6.894 129.553 122.820 -0.269 0.000 2.260 12 A HA 0.623 4.945 4.320 0.004 0.000 0.308 12 A C -1.051 176.616 177.584 0.138 0.000 1.254 12 A CA -0.228 51.745 52.037 -0.108 0.000 0.874 12 A CB 0.454 19.210 19.000 -0.407 0.000 1.153 12 A HN 0.526 nan 8.150 nan 0.000 0.527 13 F N 4.318 124.286 119.950 0.029 0.000 2.427 13 F HA 0.602 5.131 4.527 0.004 0.000 0.348 13 F C -0.534 175.289 175.800 0.038 0.000 1.125 13 F CA -1.684 56.369 58.000 0.089 0.000 0.989 13 F CB 1.677 40.773 39.000 0.160 0.000 1.165 13 F HN 0.472 nan 8.300 nan 0.000 0.442 14 M N 6.305 125.932 119.600 0.044 0.000 2.253 14 M HA 0.477 4.959 4.480 0.004 0.000 0.314 14 M C -1.086 175.119 176.300 -0.158 0.000 1.019 14 M CA -0.003 55.194 55.300 -0.171 0.000 0.932 14 M CB 1.346 33.980 32.600 0.056 0.000 1.606 14 M HN 0.754 nan 8.290 nan 0.000 0.430 15 S N 2.670 118.232 115.700 -0.229 0.000 2.705 15 S HA 0.617 5.089 4.470 0.004 0.000 0.280 15 S C -0.632 173.980 174.600 0.021 0.000 1.174 15 S CA -0.604 57.583 58.200 -0.022 0.000 0.823 15 S CB 1.740 64.912 63.200 -0.046 0.000 1.162 15 S HN 0.662 nan 8.310 nan 0.000 0.487 16 D N 0.191 120.614 120.400 0.039 0.000 2.615 16 D HA 0.223 4.865 4.640 0.004 0.000 0.236 16 D C 0.918 177.193 176.300 -0.042 0.000 1.233 16 D CA -0.334 53.648 54.000 -0.030 0.000 0.829 16 D CB -0.407 40.333 40.800 -0.100 0.000 1.024 16 D HN 0.465 nan 8.370 nan 0.000 0.490 17 L N -0.140 121.085 121.223 0.004 0.000 2.446 17 L HA 0.280 4.623 4.340 0.004 0.000 0.219 17 L C 1.327 178.167 176.870 -0.049 0.000 1.116 17 L CA 0.490 55.318 54.840 -0.021 0.000 0.844 17 L CB -0.406 41.665 42.059 0.019 0.000 0.970 17 L HN 0.362 nan 8.230 nan 0.000 0.457 18 G N 0.619 109.401 108.800 -0.029 0.000 2.828 18 G HA2 -0.270 3.692 3.960 0.004 0.000 0.463 18 G HA3 -0.270 3.692 3.960 0.004 0.000 0.463 18 G C 0.264 175.138 174.900 -0.044 0.000 1.394 18 G CA -0.102 44.977 45.100 -0.034 0.000 0.862 18 G HN 0.225 nan 8.290 nan 0.000 0.540 19 T N -3.926 110.606 114.554 -0.036 0.000 3.339 19 T HA 0.491 4.843 4.350 0.004 0.000 0.292 19 T C 1.423 176.105 174.700 -0.031 0.000 1.012 19 T CA 1.115 63.193 62.100 -0.037 0.000 0.937 19 T CB 0.130 68.990 68.868 -0.013 0.000 1.164 19 T HN 1.656 nan 8.240 nan 0.000 0.509 20 T N -1.587 112.947 114.554 -0.033 0.000 3.014 20 T HA 0.220 4.573 4.350 0.004 0.000 0.250 20 T C 0.468 175.157 174.700 -0.019 0.000 1.060 20 T CA 0.257 62.340 62.100 -0.028 0.000 1.040 20 T CB 0.113 68.961 68.868 -0.035 0.000 0.971 20 T HN 0.591 nan 8.240 nan 0.000 0.497 21 D N 1.136 121.527 120.400 -0.015 0.000 2.846 21 D HA 0.154 4.796 4.640 0.004 0.000 0.273 21 D C -0.163 176.146 176.300 0.014 0.000 1.145 21 D CA -0.410 53.590 54.000 -0.000 0.000 1.091 21 D CB 0.275 41.074 40.800 -0.001 0.000 1.364 21 D HN 0.067 nan 8.370 nan 0.000 0.613 22 D N -0.753 119.668 120.400 0.036 0.000 2.328 22 D HA 0.016 4.658 4.640 0.004 0.000 0.226 22 D C 0.977 177.340 176.300 0.106 0.000 1.066 22 D CA -0.036 53.999 54.000 0.058 0.000 0.861 22 D CB 0.031 40.866 40.800 0.058 0.000 0.912 22 D HN 0.170 nan 8.370 nan 0.000 0.521 23 S N 0.422 116.197 115.700 0.125 0.000 2.359 23 S HA -0.157 4.316 4.470 0.004 0.000 0.223 23 S C 2.211 176.993 174.600 0.302 0.000 1.039 23 S CA 1.305 59.670 58.200 0.274 0.000 1.042 23 S CB -0.387 62.905 63.200 0.153 0.000 0.915 23 S HN 0.231 nan 8.310 nan 0.000 0.439 24 V N 1.995 121.993 119.914 0.139 0.000 2.343 24 V HA -0.191 3.932 4.120 0.004 0.000 0.247 24 V C 2.634 178.821 176.094 0.154 0.000 1.051 24 V CA 1.632 64.003 62.300 0.119 0.000 1.036 24 V CB -1.280 30.404 31.823 -0.232 0.000 0.654 24 V HN 0.556 nan 8.190 nan 0.000 0.451 25 A N -0.724 122.155 122.820 0.098 0.000 1.933 25 A HA -0.283 4.039 4.320 0.004 0.000 0.218 25 A C 2.187 179.819 177.584 0.081 0.000 1.175 25 A CA 1.882 53.975 52.037 0.093 0.000 0.628 25 A CB -0.450 18.592 19.000 0.069 0.000 0.814 25 A HN 0.638 nan 8.150 nan 0.000 0.444 26 Q N -0.875 118.973 119.800 0.081 0.000 2.084 26 Q HA -0.191 4.152 4.340 0.004 0.000 0.202 26 Q C 2.355 178.326 176.000 -0.049 0.000 0.978 26 Q CA 1.707 57.525 55.803 0.024 0.000 0.844 26 Q CB -0.502 28.259 28.738 0.039 0.000 0.898 26 Q HN 0.790 nan 8.270 nan 0.000 0.426 27 C N 0.941 120.218 119.300 -0.038 0.000 2.436 27 C HA -0.114 4.348 4.460 0.004 0.000 0.277 27 C C 2.440 177.333 174.990 -0.163 0.000 1.241 27 C CA 0.621 59.560 59.018 -0.131 0.000 1.721 27 C CB -0.748 26.960 27.740 -0.053 0.000 2.043 27 C HN 0.473 nan 8.230 nan 0.000 0.472 28 K N 0.697 121.057 120.400 -0.067 0.000 2.074 28 K HA -0.130 4.192 4.320 0.004 0.000 0.209 28 K C 2.235 178.844 176.600 0.015 0.000 1.048 28 K CA 1.786 58.033 56.287 -0.066 0.000 0.926 28 K CB -0.610 31.964 32.500 0.123 0.000 0.713 28 K HN 0.627 nan 8.250 nan 0.000 0.444 29 G N 1.361 110.210 108.800 0.082 0.000 2.440 29 G HA2 -0.234 3.729 3.960 0.004 0.000 0.218 29 G HA3 -0.234 3.729 3.960 0.004 0.000 0.218 29 G C 1.473 176.388 174.900 0.026 0.000 1.154 29 G CA 0.640 45.804 45.100 0.108 0.000 0.767 29 G HN 0.118 nan 8.290 nan 0.000 0.552 30 L N -0.288 120.896 121.223 -0.065 0.000 2.141 30 L HA 0.011 4.354 4.340 0.004 0.000 0.209 30 L C 3.065 179.830 176.870 -0.175 0.000 1.094 30 L CA 0.672 55.443 54.840 -0.116 0.000 0.763 30 L CB -0.306 41.664 42.059 -0.148 0.000 0.908 30 L HN 0.235 nan 8.230 nan 0.000 0.437 31 M N -1.482 117.967 119.600 -0.251 0.000 2.080 31 M HA -0.238 4.244 4.480 0.004 0.000 0.260 31 M C 2.278 178.364 176.300 -0.356 0.000 1.068 31 M CA 2.020 57.098 55.300 -0.371 0.000 1.109 31 M CB -0.483 31.804 32.600 -0.521 0.000 1.342 31 M HN 0.112 nan 8.290 nan 0.000 0.405 32 Y N -0.102 120.136 120.300 -0.104 0.000 2.293 32 Y HA -0.118 4.434 4.550 0.004 0.000 0.291 32 Y C 2.775 178.624 175.900 -0.084 0.000 1.137 32 Y CA 1.201 59.254 58.100 -0.080 0.000 1.202 32 Y CB -0.874 37.553 38.460 -0.054 0.000 0.990 32 Y HN 0.212 nan 8.280 nan 0.000 0.537 33 S N 0.115 115.837 115.700 0.038 0.000 2.370 33 S HA -0.176 4.296 4.470 0.004 0.000 0.226 33 S C 2.006 176.560 174.600 -0.078 0.000 1.033 33 S CA 1.686 59.874 58.200 -0.019 0.000 1.011 33 S CB -0.450 62.726 63.200 -0.040 0.000 0.852 33 S HN 0.374 nan 8.310 nan 0.000 0.457 34 I N -0.503 119.970 120.570 -0.161 0.000 2.400 34 I HA 0.032 4.204 4.170 0.004 0.000 0.248 34 I C 0.950 176.951 176.117 -0.194 0.000 1.109 34 I CA 0.554 61.695 61.300 -0.264 0.000 1.425 34 I CB 0.173 37.861 38.000 -0.520 0.000 1.094 34 I HN 0.253 nan 8.210 nan 0.000 0.425 35 C N 2.476 121.681 119.300 -0.158 0.000 2.621 35 C HA 0.381 4.843 4.460 0.004 0.000 0.272 35 C C -1.189 173.788 174.990 -0.022 0.000 1.119 35 C CA -1.813 57.145 59.018 -0.101 0.000 1.593 35 C CB -0.492 27.167 27.740 -0.134 0.000 1.749 35 C HN 0.134 nan 8.230 nan 0.000 0.420 36 P HA -0.135 nan 4.420 nan 0.000 0.216 36 P C 1.057 178.415 177.300 0.098 0.000 1.154 36 P CA 1.615 64.758 63.100 0.073 0.000 0.865 36 P CB 0.202 31.920 31.700 0.031 0.000 0.789 37 D N -1.108 119.322 120.400 0.050 0.000 2.311 37 D HA -0.069 4.573 4.640 0.004 0.000 0.212 37 D C 0.715 177.053 176.300 0.063 0.000 0.972 37 D CA 0.427 54.453 54.000 0.045 0.000 0.887 37 D CB -0.533 40.276 40.800 0.015 0.000 0.915 37 D HN 0.031 nan 8.370 nan 0.000 0.497 38 V N 0.365 120.319 119.914 0.065 0.000 2.811 38 V HA 0.083 4.205 4.120 0.004 0.000 0.302 38 V C 0.213 176.371 176.094 0.106 0.000 1.063 38 V CA 0.214 62.520 62.300 0.010 0.000 1.088 38 V CB 1.527 33.261 31.823 -0.148 0.000 0.982 38 V HN 0.007 nan 8.190 nan 0.000 0.485 39 T N 5.815 120.404 114.554 0.059 0.000 2.756 39 T HA 0.441 4.793 4.350 0.004 0.000 0.290 39 T C -0.477 174.248 174.700 0.042 0.000 0.985 39 T CA -0.261 61.904 62.100 0.107 0.000 0.955 39 T CB 1.176 70.108 68.868 0.107 0.000 0.930 39 T HN 0.467 nan 8.240 nan 0.000 0.451 40 V N 4.732 124.681 119.914 0.058 0.000 2.383 40 V HA 0.350 4.472 4.120 0.004 0.000 0.275 40 V C 0.108 176.291 176.094 0.148 0.000 1.036 40 V CA -0.675 61.643 62.300 0.031 0.000 0.889 40 V CB 1.281 33.070 31.823 -0.057 0.000 0.985 40 V HN 0.664 nan 8.190 nan 0.000 0.459 41 V N 4.344 124.358 119.914 0.167 0.000 2.370 41 V HA 0.350 4.473 4.120 0.004 0.000 0.283 41 V C -0.084 176.155 176.094 0.242 0.000 1.023 41 V CA -0.837 61.598 62.300 0.225 0.000 0.857 41 V CB 1.613 33.630 31.823 0.324 0.000 0.985 41 V HN 0.786 nan 8.190 nan 0.000 0.443 42 D N 3.414 123.954 120.400 0.232 0.000 2.390 42 D HA 0.211 4.853 4.640 0.004 0.000 0.249 42 D C 0.810 177.160 176.300 0.082 0.000 1.144 42 D CA -0.029 54.088 54.000 0.195 0.000 0.880 42 D CB 2.470 43.404 40.800 0.224 0.000 1.182 42 D HN 0.236 nan 8.370 nan 0.000 0.451 43 V N 1.609 121.503 119.914 -0.032 0.000 2.278 43 V HA -0.001 4.122 4.120 0.004 0.000 0.238 43 V C 0.926 176.899 176.094 -0.201 0.000 1.039 43 V CA 0.940 63.214 62.300 -0.044 0.000 1.017 43 V CB -0.162 31.666 31.823 0.008 0.000 0.657 43 V HN 0.901 nan 8.190 nan 0.000 0.462 44 C N -1.790 117.250 119.300 -0.434 0.000 3.303 44 C HA 0.548 5.010 4.460 0.004 0.000 0.340 44 C C -0.083 174.466 174.990 -0.736 0.000 1.274 44 C CA -0.706 58.023 59.018 -0.482 0.000 1.234 44 C CB 0.745 28.230 27.740 -0.426 0.000 1.532 44 C HN 0.547 nan 8.230 nan 0.000 0.483 45 H N 0.508 119.477 119.070 -0.168 0.000 3.052 45 H HA 0.186 4.744 4.556 0.004 0.000 0.257 45 H C 1.402 176.651 175.328 -0.132 0.000 1.193 45 H CA 0.844 56.792 56.048 -0.167 0.000 1.072 45 H CB 0.634 30.290 29.762 -0.176 0.000 1.685 45 H HN 0.865 nan 8.280 nan 0.000 0.630 46 S N 0.352 116.002 115.700 -0.083 0.000 2.556 46 S HA 0.047 4.519 4.470 0.004 0.000 0.216 46 S C 1.120 175.685 174.600 -0.058 0.000 0.970 46 S CA -0.569 57.579 58.200 -0.086 0.000 0.912 46 S CB -0.283 62.841 63.200 -0.126 0.000 0.790 46 S HN 0.330 nan 8.310 nan 0.000 0.504 47 M N 1.402 121.005 119.600 0.005 0.000 2.247 47 M HA 0.197 4.679 4.480 0.004 0.000 0.318 47 M C -0.344 175.944 176.300 -0.020 0.000 1.054 47 M CA 0.339 55.720 55.300 0.135 0.000 1.117 47 M CB -0.602 32.142 32.600 0.241 0.000 1.515 47 M HN -0.105 nan 8.290 nan 0.000 0.442 48 T N 3.720 118.256 114.554 -0.029 0.000 2.793 48 T HA 0.201 4.553 4.350 0.004 0.000 0.289 48 T C -2.278 172.266 174.700 -0.260 0.000 0.956 48 T CA -0.472 61.547 62.100 -0.136 0.000 1.177 48 T CB -0.486 68.331 68.868 -0.085 0.000 0.897 48 T HN 0.514 nan 8.240 nan 0.000 0.533 49 P HA -0.076 nan 4.420 nan 0.000 0.262 49 P C 0.268 177.060 177.300 -0.846 0.000 1.182 49 P CA 0.305 62.817 63.100 -0.980 0.000 0.761 49 P CB 0.102 30.729 31.700 -1.789 0.000 0.795 50 W N 0.149 121.462 121.300 0.022 0.000 1.619 50 W HA -0.158 4.505 4.660 0.004 0.000 0.250 50 W C -0.064 176.447 176.519 -0.013 0.000 1.014 50 W CA 0.156 57.507 57.345 0.011 0.000 0.427 50 W CB -2.210 27.255 29.460 0.009 0.000 2.027 50 W HN 0.344 nan 8.180 nan 0.000 1.216 51 D N 2.203 122.641 120.400 0.064 0.000 2.494 51 D HA 0.351 4.993 4.640 0.004 0.000 0.217 51 D C 1.409 177.678 176.300 -0.051 0.000 1.153 51 D CA 0.663 54.658 54.000 -0.008 0.000 0.954 51 D CB 0.690 41.459 40.800 -0.052 0.000 1.034 51 D HN -0.005 nan 8.370 nan 0.000 0.518 52 V N 1.539 121.428 119.914 -0.042 0.000 2.759 52 V HA -0.127 3.995 4.120 0.004 0.000 0.256 52 V C 1.577 177.599 176.094 -0.121 0.000 1.080 52 V CA 1.167 63.460 62.300 -0.012 0.000 1.101 52 V CB -0.418 31.465 31.823 0.100 0.000 0.698 52 V HN 0.166 nan 8.190 nan 0.000 0.477 53 E N 0.947 120.904 120.200 -0.405 0.000 2.046 53 E HA -0.110 4.242 4.350 0.004 0.000 0.190 53 E C 2.235 178.654 176.600 -0.302 0.000 0.982 53 E CA 1.407 57.455 56.400 -0.585 0.000 0.800 53 E CB -0.325 28.950 29.700 -0.707 0.000 0.756 53 E HN 0.821 nan 8.360 nan 0.000 0.449 54 E N 0.187 120.217 120.200 -0.282 0.000 2.077 54 E HA -0.171 4.182 4.350 0.004 0.000 0.193 54 E C 2.125 178.394 176.600 -0.552 0.000 0.989 54 E CA 1.272 57.444 56.400 -0.379 0.000 0.800 54 E CB -0.289 29.252 29.700 -0.265 0.000 0.746 54 E HN 0.305 nan 8.360 nan 0.000 0.452 55 G N 0.742 109.384 108.800 -0.264 0.000 2.440 55 G HA2 -0.287 3.675 3.960 0.004 0.000 0.218 55 G HA3 -0.287 3.675 3.960 0.004 0.000 0.218 55 G C 1.674 176.535 174.900 -0.065 0.000 1.154 55 G CA 1.047 46.078 45.100 -0.114 0.000 0.767 55 G HN 0.427 nan 8.290 nan 0.000 0.552 56 A N 0.654 123.466 122.820 -0.013 0.000 1.940 56 A HA -0.065 4.257 4.320 0.004 0.000 0.219 56 A C 2.383 179.974 177.584 0.012 0.000 1.176 56 A CA 1.890 53.964 52.037 0.063 0.000 0.631 56 A CB -0.459 18.680 19.000 0.231 0.000 0.814 56 A HN 0.347 nan 8.150 nan 0.000 0.446 57 R N -1.786 118.650 120.500 -0.107 0.000 2.117 57 R HA -0.172 4.171 4.340 0.004 0.000 0.243 57 R C 1.360 177.684 176.300 0.040 0.000 1.143 57 R CA 1.809 57.846 56.100 -0.104 0.000 0.968 57 R CB -0.345 29.801 30.300 -0.257 0.000 0.863 57 R HN 0.680 nan 8.270 nan 0.000 0.444 58 Y N -0.675 119.681 120.300 0.093 0.000 2.490 58 Y HA 0.091 4.644 4.550 0.004 0.000 0.281 58 Y C 1.665 177.622 175.900 0.095 0.000 1.174 58 Y CA -0.098 58.056 58.100 0.089 0.000 1.295 58 Y CB -0.062 38.424 38.460 0.044 0.000 1.062 58 Y HN 0.184 nan 8.280 nan 0.000 0.522 59 I N -5.480 115.220 120.570 0.217 0.000 4.471 59 I HA 0.155 4.327 4.170 0.004 0.000 0.326 59 I C 1.548 177.748 176.117 0.137 0.000 1.300 59 I CA 0.313 61.719 61.300 0.178 0.000 1.237 59 I CB -0.318 37.823 38.000 0.235 0.000 1.195 59 I HN -0.182 nan 8.210 nan 0.000 0.427 60 V N 2.513 122.504 119.914 0.128 0.000 2.515 60 V HA -0.167 3.955 4.120 0.004 0.000 0.250 60 V C 1.637 177.881 176.094 0.249 0.000 1.058 60 V CA 2.520 64.905 62.300 0.142 0.000 1.064 60 V CB -0.485 31.391 31.823 0.089 0.000 0.675 60 V HN 0.469 nan 8.190 nan 0.000 0.461 61 D N -0.754 119.785 120.400 0.232 0.000 2.349 61 D HA 0.109 4.751 4.640 0.004 0.000 0.214 61 D C 1.953 178.499 176.300 0.410 0.000 1.063 61 D CA 0.266 54.449 54.000 0.304 0.000 0.847 61 D CB 0.353 41.350 40.800 0.327 0.000 0.933 61 D HN 0.421 nan 8.370 nan 0.000 0.513 62 L N 1.049 122.430 121.223 0.264 0.000 2.046 62 L HA -0.102 4.240 4.340 0.004 0.000 0.208 62 L C -0.447 176.604 176.870 0.302 0.000 1.077 62 L CA 1.331 56.361 54.840 0.318 0.000 0.747 62 L CB -1.623 40.386 42.059 -0.083 0.000 0.896 62 L HN 0.001 nan 8.230 nan 0.000 0.432 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 1.236 178.448 177.300 -0.148 0.000 1.153 63 P CA 1.398 64.225 63.100 -0.454 0.000 0.853 63 P CB -0.176 31.067 31.700 -0.762 0.000 0.788 64 R N -1.389 119.105 120.500 -0.011 0.000 2.241 64 R HA -0.049 4.293 4.340 0.004 0.000 0.224 64 R C 1.469 177.790 176.300 0.036 0.000 1.101 64 R CA 1.325 57.459 56.100 0.057 0.000 0.995 64 R CB -1.335 28.923 30.300 -0.070 0.000 0.870 64 R HN 0.149 nan 8.270 nan 0.000 0.463 65 F N 0.112 120.246 119.950 0.308 0.000 2.512 65 F HA 0.258 4.787 4.527 0.003 0.000 0.296 65 F C 0.579 176.461 175.800 0.135 0.000 1.110 65 F CA 0.060 58.186 58.000 0.210 0.000 1.446 65 F CB 0.037 39.114 39.000 0.127 0.000 1.092 65 F HN -0.168 nan 8.300 nan 0.000 0.554 66 F N 0.383 120.601 119.950 0.447 0.000 2.399 66 F HA 0.420 4.951 4.527 0.006 0.000 0.328 66 F C -1.890 174.164 175.800 0.424 0.000 1.084 66 F CA -2.866 55.385 58.000 0.418 0.000 1.053 66 F CB 0.260 39.522 39.000 0.436 0.000 1.209 66 F HN -0.372 nan 8.300 nan 0.000 0.502 67 P HA -0.018 nan 4.420 nan 0.000 0.267 67 P C -0.944 176.509 177.300 0.255 0.000 1.201 67 P CA 0.015 63.273 63.100 0.265 0.000 0.775 67 P CB 0.379 32.176 31.700 0.161 0.000 0.854 68 E N 0.664 120.897 120.200 0.056 0.000 2.373 68 E HA 0.330 4.682 4.350 0.004 0.000 0.267 68 E C 1.074 177.569 176.600 -0.176 0.000 1.032 68 E CA 0.439 56.718 56.400 -0.202 0.000 0.889 68 E CB -0.047 29.546 29.700 -0.178 0.000 0.984 68 E HN 0.768 nan 8.360 nan 0.000 0.425 69 G N 2.629 111.250 108.800 -0.298 0.000 2.176 69 G HA2 -0.241 3.722 3.960 0.004 0.000 0.232 69 G HA3 -0.241 3.722 3.960 0.004 0.000 0.232 69 G C 0.376 175.204 174.900 -0.121 0.000 0.986 69 G CA -0.002 45.002 45.100 -0.160 0.000 0.643 69 G HN 0.505 nan 8.290 nan 0.000 0.522 70 T N 1.232 115.730 114.554 -0.093 0.000 2.870 70 T HA 0.452 4.804 4.350 0.004 0.000 0.300 70 T C 0.537 174.996 174.700 -0.401 0.000 0.989 70 T CA 0.142 62.116 62.100 -0.210 0.000 1.139 70 T CB 2.081 70.829 68.868 -0.201 0.000 0.920 70 T HN 0.428 nan 8.240 nan 0.000 0.537 71 V N 4.706 124.339 119.914 -0.468 0.000 2.394 71 V HA 0.385 4.508 4.120 0.004 0.000 0.282 71 V C -0.480 175.235 176.094 -0.630 0.000 1.031 71 V CA -0.685 61.376 62.300 -0.399 0.000 0.881 71 V CB 0.661 32.368 31.823 -0.193 0.000 0.982 71 V HN 0.729 nan 8.190 nan 0.000 0.451 72 F N 3.436 123.207 119.950 -0.299 0.000 2.313 72 F HA 0.607 5.136 4.527 0.003 0.000 0.369 72 F C 0.712 176.442 175.800 -0.116 0.000 1.109 72 F CA -0.555 57.228 58.000 -0.361 0.000 1.132 72 F CB 1.163 39.620 39.000 -0.906 0.000 1.291 72 F HN 0.518 nan 8.300 nan 0.000 0.496 73 A N 2.856 125.752 122.820 0.127 0.000 2.415 73 A HA 0.558 4.880 4.320 0.004 0.000 0.309 73 A C 0.115 177.935 177.584 0.393 0.000 1.356 73 A CA -0.362 51.805 52.037 0.218 0.000 0.998 73 A CB -0.505 18.550 19.000 0.092 0.000 1.145 73 A HN 0.664 nan 8.150 nan 0.000 0.545 74 T N -0.450 114.304 114.554 0.333 0.000 2.809 74 T HA 0.677 5.030 4.350 0.004 0.000 0.284 74 T C -0.526 174.333 174.700 0.266 0.000 0.992 74 T CA -0.523 61.759 62.100 0.303 0.000 0.957 74 T CB 1.526 70.578 68.868 0.307 0.000 0.942 74 T HN 0.700 nan 8.240 nan 0.000 0.439 75 T N 1.853 116.556 114.554 0.249 0.000 3.293 75 T HA 0.514 4.866 4.350 0.004 0.000 0.320 75 T C -1.186 173.636 174.700 0.203 0.000 0.995 75 T CA -0.343 61.906 62.100 0.249 0.000 1.041 75 T CB 1.580 70.689 68.868 0.403 0.000 1.058 75 T HN 0.888 nan 8.240 nan 0.000 0.453 76 T N 4.327 118.970 114.554 0.148 0.000 2.807 76 T HA 0.605 4.958 4.350 0.004 0.000 0.279 76 T C -1.352 173.459 174.700 0.185 0.000 0.993 76 T CA -0.361 61.844 62.100 0.176 0.000 0.970 76 T CB 0.866 69.806 68.868 0.121 0.000 0.950 76 T HN 0.667 nan 8.240 nan 0.000 0.441 77 Y N 6.445 126.895 120.300 0.250 0.000 2.470 77 Y HA 0.305 4.857 4.550 0.004 0.000 0.352 77 Y C -1.557 174.464 175.900 0.202 0.000 0.967 77 Y CA -2.042 56.196 58.100 0.230 0.000 1.121 77 Y CB 1.498 40.112 38.460 0.256 0.000 1.149 77 Y HN 0.585 nan 8.280 nan 0.000 0.641 78 P HA -0.106 nan 4.420 nan 0.000 0.228 78 P C 0.856 178.190 177.300 0.056 0.000 1.151 78 P CA 1.022 64.201 63.100 0.132 0.000 0.770 78 P CB 0.350 32.036 31.700 -0.023 0.000 0.786 79 A N -0.565 122.361 122.820 0.176 0.000 2.415 79 A HA 0.158 4.480 4.320 0.004 0.000 0.248 79 A C 0.955 178.588 177.584 0.081 0.000 1.299 79 A CA -0.076 52.036 52.037 0.125 0.000 0.899 79 A CB -1.116 17.976 19.000 0.153 0.000 0.997 79 A HN 0.143 nan 8.150 nan 0.000 0.506 80 T N -0.353 114.210 114.554 0.015 0.000 2.933 80 T HA 0.343 4.695 4.350 0.004 0.000 0.306 80 T C 1.492 175.714 174.700 -0.797 0.000 1.045 80 T CA 1.799 63.562 62.100 -0.563 0.000 1.143 80 T CB 0.042 68.737 68.868 -0.289 0.000 1.003 80 T HN 1.704 nan 8.240 nan 0.000 0.540 81 G N 3.133 110.910 108.800 -1.704 0.000 2.176 81 G HA2 -0.259 3.703 3.960 0.004 0.000 0.253 81 G HA3 -0.259 3.703 3.960 0.004 0.000 0.253 81 G C 0.379 175.093 174.900 -0.311 0.000 0.979 81 G CA 0.778 45.397 45.100 -0.802 0.000 0.641 81 G HN 1.326 nan 8.290 nan 0.000 0.530 82 T N -2.466 111.949 114.554 -0.232 0.000 2.852 82 T HA 0.562 4.914 4.350 0.004 0.000 0.281 82 T C 1.755 176.533 174.700 0.130 0.000 0.993 82 T CA 1.022 63.116 62.100 -0.010 0.000 0.933 82 T CB 1.050 69.926 68.868 0.014 0.000 1.187 82 T HN 0.922 nan 8.240 nan 0.000 0.559 83 T N -2.423 112.197 114.554 0.111 0.000 3.163 83 T HA 0.074 4.426 4.350 0.004 0.000 0.260 83 T C 0.993 175.784 174.700 0.152 0.000 1.156 83 T CA 0.413 62.587 62.100 0.124 0.000 1.072 83 T CB -0.815 68.100 68.868 0.079 0.000 0.937 83 T HN 0.725 nan 8.240 nan 0.000 0.528 84 T N 2.642 117.313 114.554 0.195 0.000 2.928 84 T HA 0.262 4.614 4.350 0.004 0.000 0.305 84 T C -0.108 174.755 174.700 0.272 0.000 1.035 84 T CA -0.404 61.830 62.100 0.223 0.000 1.145 84 T CB 0.104 69.131 68.868 0.264 0.000 0.963 84 T HN 0.201 nan 8.240 nan 0.000 0.545 85 R N 3.364 123.980 120.500 0.194 0.000 2.711 85 R HA 0.472 4.814 4.340 0.004 0.000 0.284 85 R C 0.204 176.616 176.300 0.186 0.000 0.968 85 R CA -0.699 55.499 56.100 0.163 0.000 0.924 85 R CB 1.709 32.059 30.300 0.084 0.000 1.162 85 R HN 0.660 nan 8.270 nan 0.000 0.465 86 S N 0.203 116.027 115.700 0.206 0.000 2.580 86 S HA 0.108 4.580 4.470 0.004 0.000 0.266 86 S C -0.056 174.606 174.600 0.103 0.000 1.354 86 S CA -0.478 57.832 58.200 0.183 0.000 1.008 86 S CB 0.863 64.186 63.200 0.205 0.000 0.898 86 S HN 0.378 nan 8.310 nan 0.000 0.555 87 V N 0.937 120.896 119.914 0.076 0.000 2.581 87 V HA 0.818 4.940 4.120 0.004 0.000 0.303 87 V C -0.494 175.649 176.094 0.082 0.000 1.041 87 V CA -0.607 61.722 62.300 0.049 0.000 0.907 87 V CB 1.220 33.031 31.823 -0.020 0.000 0.994 87 V HN 0.958 nan 8.190 nan 0.000 0.442 88 A N 6.320 129.207 122.820 0.111 0.000 2.335 88 A HA 0.825 5.147 4.320 0.004 0.000 0.304 88 A C -0.745 176.940 177.584 0.167 0.000 1.118 88 A CA -0.160 51.970 52.037 0.155 0.000 0.757 88 A CB 1.533 20.638 19.000 0.175 0.000 1.188 88 A HN 1.938 nan 8.150 nan 0.000 0.460 89 V N 0.285 120.293 119.914 0.157 0.000 2.735 89 V HA 0.745 4.868 4.120 0.004 0.000 0.310 89 V C -0.303 175.932 176.094 0.236 0.000 1.061 89 V CA -1.021 61.359 62.300 0.132 0.000 0.913 89 V CB 1.707 33.507 31.823 -0.038 0.000 1.005 89 V HN 0.918 nan 8.190 nan 0.000 0.428 90 R N 4.149 124.801 120.500 0.253 0.000 2.207 90 R HA 0.612 4.954 4.340 0.004 0.000 0.334 90 R C 0.050 176.525 176.300 0.291 0.000 1.013 90 R CA -0.636 55.625 56.100 0.267 0.000 0.858 90 R CB 1.002 31.439 30.300 0.229 0.000 1.094 90 R HN 0.970 nan 8.270 nan 0.000 0.457 91 I N 0.974 121.738 120.570 0.325 0.000 2.823 91 I HA 0.169 4.341 4.170 0.004 0.000 0.290 91 I C 0.899 177.182 176.117 0.276 0.000 1.091 91 I CA -0.443 61.043 61.300 0.310 0.000 1.365 91 I CB 1.190 39.364 38.000 0.290 0.000 1.427 91 I HN 0.623 nan 8.210 nan 0.000 0.583 92 K N 2.467 123.013 120.400 0.244 0.000 2.057 92 K HA 0.118 4.440 4.320 0.004 0.000 0.209 92 K C 0.500 177.241 176.600 0.234 0.000 1.028 92 K CA 0.432 56.835 56.287 0.193 0.000 0.950 92 K CB 0.071 32.644 32.500 0.121 0.000 0.784 92 K HN 0.738 nan 8.250 nan 0.000 0.448 93 Q N 0.099 120.047 119.800 0.246 0.000 2.267 93 Q HA 0.217 4.560 4.340 0.004 0.000 0.255 93 Q C 0.370 176.611 176.000 0.402 0.000 0.923 93 Q CA -0.238 55.732 55.803 0.279 0.000 0.925 93 Q CB 1.765 30.613 28.738 0.185 0.000 1.195 93 Q HN 0.461 nan 8.270 nan 0.000 0.417 94 A N 3.412 126.498 122.820 0.443 0.000 1.972 94 A HA 0.151 4.473 4.320 0.004 0.000 0.219 94 A C 0.754 178.557 177.584 0.366 0.000 1.169 94 A CA 0.987 53.289 52.037 0.442 0.000 0.635 94 A CB -0.442 18.923 19.000 0.608 0.000 0.810 94 A HN 1.091 nan 8.150 nan 0.000 0.446 95 A N -0.848 122.087 122.820 0.191 0.000 2.416 95 A HA -0.089 4.233 4.320 0.004 0.000 0.679 95 A C 0.003 177.399 177.584 -0.315 0.000 0.152 95 A CA 0.646 52.629 52.037 -0.090 0.000 0.074 95 A CB -1.579 17.356 19.000 -0.107 0.000 3.935 95 A HN 0.608 nan 8.150 nan 0.000 0.542 96 K N 1.216 121.248 120.400 -0.612 0.000 2.380 96 K HA 0.437 4.759 4.320 0.004 0.000 0.267 96 K C 0.941 177.353 176.600 -0.313 0.000 0.990 96 K CA 0.559 56.468 56.287 -0.630 0.000 0.946 96 K CB 0.592 32.641 32.500 -0.752 0.000 0.937 96 K HN 1.297 nan 8.250 nan 0.000 0.491 97 G N -0.920 107.739 108.800 -0.235 0.000 2.975 97 G HA2 0.686 4.648 3.960 0.004 0.000 0.291 97 G HA3 0.686 4.648 3.960 0.004 0.000 0.291 97 G C -0.499 174.360 174.900 -0.069 0.000 1.334 97 G CA -0.357 44.681 45.100 -0.103 0.000 0.843 97 G HN 0.833 nan 8.290 nan 0.000 0.548 98 G N -2.274 106.522 108.800 -0.006 0.000 2.655 98 G HA2 0.386 4.348 3.960 0.004 0.000 0.680 98 G HA3 0.386 4.348 3.960 0.004 0.000 0.680 98 G C 1.046 175.909 174.900 -0.061 0.000 1.302 98 G CA 0.609 45.707 45.100 -0.003 0.000 0.872 98 G HN 1.948 nan 8.290 nan 0.000 0.540 99 A N -0.581 122.208 122.820 -0.051 0.000 1.978 99 A HA -0.013 4.310 4.320 0.004 0.000 0.220 99 A C 2.416 179.955 177.584 -0.075 0.000 1.170 99 A CA 2.436 54.429 52.037 -0.073 0.000 0.636 99 A CB -0.241 18.758 19.000 -0.001 0.000 0.810 99 A HN 0.618 nan 8.150 nan 0.000 0.448 100 R N -2.025 118.442 120.500 -0.056 0.000 2.123 100 R HA 0.212 4.554 4.340 0.004 0.000 0.209 100 R C 0.648 176.896 176.300 -0.086 0.000 1.078 100 R CA 0.971 57.039 56.100 -0.054 0.000 1.028 100 R CB -0.095 30.179 30.300 -0.043 0.000 0.939 100 R HN 0.854 nan 8.270 nan 0.000 0.463 101 G N 2.820 111.558 108.800 -0.103 0.000 2.943 101 G HA2 -0.151 3.811 3.960 0.004 0.000 0.250 101 G HA3 -0.151 3.811 3.960 0.004 0.000 0.250 101 G C -0.567 174.224 174.900 -0.182 0.000 0.996 101 G CA 0.027 45.040 45.100 -0.145 0.000 1.248 101 G HN 0.355 nan 8.290 nan 0.000 0.589 102 Q N -0.338 119.342 119.800 -0.199 0.000 2.495 102 Q HA 0.744 5.086 4.340 0.004 0.000 0.287 102 Q C -0.454 175.382 176.000 -0.274 0.000 1.078 102 Q CA -1.534 54.150 55.803 -0.198 0.000 0.793 102 Q CB 1.715 30.410 28.738 -0.071 0.000 1.459 102 Q HN 0.347 nan 8.270 nan 0.000 0.422 103 W N 0.609 121.865 121.300 -0.073 0.000 2.170 103 W HA 0.518 5.180 4.660 0.003 0.000 0.336 103 W C 0.291 176.706 176.519 -0.174 0.000 1.283 103 W CA -0.250 57.031 57.345 -0.106 0.000 1.224 103 W CB 0.850 30.275 29.460 -0.058 0.000 1.132 103 W HN 0.719 nan 8.180 nan 0.000 0.571 104 A N 2.424 125.261 122.820 0.029 0.000 2.302 104 A HA 0.840 5.162 4.320 0.004 0.000 0.285 104 A C 0.447 177.835 177.584 -0.327 0.000 1.105 104 A CA 0.409 52.373 52.037 -0.120 0.000 0.816 104 A CB 0.266 19.092 19.000 -0.290 0.000 1.067 104 A HN 1.376 nan 8.150 nan 0.000 0.489 105 G N -0.175 108.408 108.800 -0.362 0.000 2.479 105 G HA2 0.391 4.353 3.960 0.004 0.000 0.686 105 G HA3 0.391 4.353 3.960 0.004 0.000 0.686 105 G C -0.069 174.514 174.900 -0.527 0.000 1.295 105 G CA -0.150 44.464 45.100 -0.810 0.000 0.922 105 G HN 2.095 nan 8.290 nan 0.000 0.582 106 S N 0.083 115.553 115.700 -0.384 0.000 2.580 106 S HA 0.646 5.118 4.470 0.004 0.000 0.266 106 S C 1.831 176.384 174.600 -0.077 0.000 1.354 106 S CA 1.093 59.235 58.200 -0.096 0.000 1.008 106 S CB 0.996 64.246 63.200 0.083 0.000 0.898 106 S HN 2.874 nan 8.310 nan 0.000 0.555 107 G N 1.470 110.268 108.800 -0.004 0.000 2.611 107 G HA2 -0.159 3.804 3.960 0.004 0.000 0.301 107 G HA3 -0.159 3.804 3.960 0.004 0.000 0.301 107 G C 0.855 175.749 174.900 -0.010 0.000 1.233 107 G CA 0.701 45.809 45.100 0.013 0.000 0.993 107 G HN 1.979 nan 8.290 nan 0.000 0.553 108 A N 0.782 123.608 122.820 0.010 0.000 2.259 108 A HA 0.618 4.940 4.320 0.004 0.000 0.208 108 A C 1.979 179.574 177.584 0.019 0.000 1.201 108 A CA 1.700 53.751 52.037 0.023 0.000 0.824 108 A CB -1.004 18.023 19.000 0.046 0.000 0.838 108 A HN 2.887 nan 8.150 nan 0.000 0.485 109 G N -1.430 107.317 108.800 -0.089 0.000 2.712 109 G HA2 0.032 3.995 3.960 0.004 0.000 0.683 109 G HA3 0.032 3.995 3.960 0.004 0.000 0.683 109 G C -0.703 174.114 174.900 -0.137 0.000 1.320 109 G CA -0.568 44.401 45.100 -0.218 0.000 0.847 109 G HN 0.489 nan 8.290 nan 0.000 0.553 110 F N 1.176 121.140 119.950 0.022 0.000 2.411 110 F HA 0.506 5.034 4.527 0.002 0.000 0.352 110 F C 0.849 176.429 175.800 -0.366 0.000 1.123 110 F CA -1.298 56.637 58.000 -0.109 0.000 1.044 110 F CB 1.475 40.460 39.000 -0.026 0.000 1.135 110 F HN 0.474 nan 8.300 nan 0.000 0.461 111 E N 3.422 123.313 120.200 -0.516 0.000 2.366 111 E HA 0.332 4.685 4.350 0.004 0.000 0.266 111 E C -0.182 176.021 176.600 -0.663 0.000 1.051 111 E CA -0.628 54.998 56.400 -1.290 0.000 0.884 111 E CB 1.013 30.107 29.700 -1.010 0.000 1.006 111 E HN 0.319 nan 8.360 nan 0.000 0.417 112 R N 0.963 121.048 120.500 -0.693 0.000 2.387 112 R HA 0.421 4.763 4.340 0.004 0.000 0.314 112 R C -0.363 175.945 176.300 0.013 0.000 0.958 112 R CA -0.799 55.267 56.100 -0.057 0.000 0.846 112 R CB 1.497 32.009 30.300 0.353 0.000 1.147 112 R HN 0.557 nan 8.270 nan 0.000 0.447 113 A N 2.850 125.676 122.820 0.009 0.000 2.448 113 A HA 0.098 4.421 4.320 0.004 0.000 0.239 113 A C 0.204 177.852 177.584 0.107 0.000 1.080 113 A CA -0.072 51.985 52.037 0.033 0.000 0.779 113 A CB 0.202 19.198 19.000 -0.007 0.000 1.026 113 A HN 0.662 nan 8.150 nan 0.000 0.499 114 E N 0.050 120.318 120.200 0.114 0.000 2.374 114 E HA 0.409 4.762 4.350 0.004 0.000 0.260 114 E C 0.856 177.522 176.600 0.110 0.000 1.101 114 E CA 0.351 56.840 56.400 0.149 0.000 0.907 114 E CB 0.393 30.174 29.700 0.134 0.000 1.014 114 E HN 1.361 nan 8.360 nan 0.000 0.427 115 G N 1.432 110.319 108.800 0.145 0.000 2.323 115 G HA2 -0.298 3.664 3.960 0.004 0.000 0.292 115 G HA3 -0.298 3.664 3.960 0.004 0.000 0.292 115 G C 0.508 175.443 174.900 0.059 0.000 1.040 115 G CA 0.615 45.788 45.100 0.123 0.000 0.942 115 G HN 0.373 nan 8.290 nan 0.000 0.506 116 S N -1.346 114.359 115.700 0.009 0.000 2.539 116 S HA 0.435 4.907 4.470 0.004 0.000 0.221 116 S C -0.013 174.222 174.600 -0.609 0.000 0.987 116 S CA 0.081 58.092 58.200 -0.314 0.000 0.929 116 S CB 0.341 63.270 63.200 -0.452 0.000 0.832 116 S HN 0.536 nan 8.310 nan 0.000 0.492 117 Y N 0.009 120.410 120.300 0.168 0.000 2.524 117 Y HA 0.586 5.138 4.550 0.003 0.000 0.347 117 Y C -0.436 175.585 175.900 0.202 0.000 1.005 117 Y CA -1.071 57.142 58.100 0.188 0.000 1.025 117 Y CB 1.131 39.797 38.460 0.344 0.000 1.275 117 Y HN -0.095 nan 8.280 nan 0.000 0.460 118 I N 2.707 123.448 120.570 0.286 0.000 2.433 118 I HA 0.338 4.511 4.170 0.004 0.000 0.292 118 I C -1.286 174.972 176.117 0.235 0.000 1.001 118 I CA -0.839 60.609 61.300 0.246 0.000 1.119 118 I CB 1.461 39.542 38.000 0.136 0.000 1.289 118 I HN 0.555 nan 8.210 nan 0.000 0.438 119 Y N 6.324 126.759 120.300 0.225 0.000 2.360 119 Y HA 0.570 5.123 4.550 0.004 0.000 0.337 119 Y C -0.105 175.877 175.900 0.137 0.000 1.039 119 Y CA -0.568 57.653 58.100 0.201 0.000 1.109 119 Y CB 1.995 40.533 38.460 0.130 0.000 1.201 119 Y HN 0.390 nan 8.280 nan 0.000 0.458 120 I N 3.124 123.847 120.570 0.256 0.000 2.466 120 I HA 0.848 5.021 4.170 0.004 0.000 0.289 120 I C -1.288 174.950 176.117 0.201 0.000 1.026 120 I CA -0.284 61.129 61.300 0.188 0.000 1.078 120 I CB 0.769 38.846 38.000 0.129 0.000 1.249 120 I HN 0.719 nan 8.210 nan 0.000 0.429 121 A N 7.966 130.886 122.820 0.166 0.000 2.610 121 A HA 0.799 5.121 4.320 0.004 0.000 0.291 121 A C -3.008 174.609 177.584 0.055 0.000 1.086 121 A CA -1.225 50.894 52.037 0.136 0.000 0.677 121 A CB 1.585 20.660 19.000 0.125 0.000 1.278 121 A HN 0.416 nan 8.150 nan 0.000 0.414 122 P HA 0.030 nan 4.420 nan 0.000 0.266 122 P C -0.559 176.650 177.300 -0.151 0.000 1.195 122 P CA 0.089 62.968 63.100 -0.369 0.000 0.768 122 P CB 0.372 31.445 31.700 -1.044 0.000 0.838 123 N N 3.033 121.690 118.700 -0.073 0.000 3.178 123 N HA -0.030 4.713 4.740 0.004 0.000 0.300 123 N C 0.289 175.775 175.510 -0.039 0.000 1.242 123 N CA -0.085 52.942 53.050 -0.039 0.000 1.192 123 N CB -1.143 37.341 38.487 -0.004 0.000 1.463 123 N HN 0.306 nan 8.380 nan 0.000 0.539 124 N N -0.039 118.629 118.700 -0.054 0.000 2.143 124 N HA 0.179 4.921 4.740 0.004 0.000 0.229 124 N C 0.849 176.380 175.510 0.035 0.000 1.294 124 N CA 0.236 53.277 53.050 -0.016 0.000 0.883 124 N CB 0.197 38.657 38.487 -0.044 0.000 1.148 124 N HN 0.183 nan 8.380 nan 0.000 0.511 125 G N 0.556 109.363 108.800 0.010 0.000 2.179 125 G HA2 -0.272 3.691 3.960 0.004 0.000 0.220 125 G HA3 -0.272 3.691 3.960 0.004 0.000 0.220 125 G C 0.561 175.496 174.900 0.058 0.000 0.990 125 G CA 0.260 45.371 45.100 0.018 0.000 0.646 125 G HN 0.312 nan 8.290 nan 0.000 0.517 126 L N 0.642 121.906 121.223 0.069 0.000 2.141 126 L HA 0.322 4.665 4.340 0.004 0.000 0.209 126 L C 2.279 179.170 176.870 0.035 0.000 1.094 126 L CA 2.076 56.983 54.840 0.113 0.000 0.763 126 L CB -0.215 41.886 42.059 0.070 0.000 0.908 126 L HN 0.385 nan 8.230 nan 0.000 0.437 127 L N -1.300 119.882 121.223 -0.068 0.000 2.612 127 L HA 0.016 4.358 4.340 0.004 0.000 0.230 127 L C 1.895 178.625 176.870 -0.233 0.000 1.140 127 L CA 0.124 54.869 54.840 -0.159 0.000 0.896 127 L CB -0.924 41.033 42.059 -0.169 0.000 1.065 127 L HN 0.187 nan 8.230 nan 0.000 0.447 128 T N -0.164 114.189 114.554 -0.336 0.000 2.624 128 T HA -0.250 4.103 4.350 0.004 0.000 0.268 128 T C 2.009 176.500 174.700 -0.347 0.000 1.041 128 T CA 2.458 64.254 62.100 -0.507 0.000 1.159 128 T CB -0.330 67.804 68.868 -1.225 0.000 0.863 128 T HN 0.573 nan 8.240 nan 0.000 0.434 129 T N 0.236 114.633 114.554 -0.261 0.000 2.985 129 T HA 0.048 4.400 4.350 0.004 0.000 0.266 129 T C 2.059 176.692 174.700 -0.113 0.000 1.076 129 T CA 0.563 62.583 62.100 -0.134 0.000 1.135 129 T CB -0.751 68.106 68.868 -0.019 0.000 0.890 129 T HN 0.189 nan 8.240 nan 0.000 0.480 130 V N 1.918 121.754 119.914 -0.130 0.000 2.287 130 V HA -0.116 4.006 4.120 0.004 0.000 0.248 130 V C 2.745 178.822 176.094 -0.029 0.000 1.053 130 V CA 1.682 63.921 62.300 -0.103 0.000 1.027 130 V CB -0.722 30.779 31.823 -0.537 0.000 0.646 130 V HN 0.473 nan 8.190 nan 0.000 0.447 131 L N -0.528 120.635 121.223 -0.099 0.000 2.093 131 L HA -0.179 4.164 4.340 0.004 0.000 0.208 131 L C 2.552 179.430 176.870 0.014 0.000 1.085 131 L CA 1.773 56.612 54.840 -0.000 0.000 0.755 131 L CB -0.571 41.465 42.059 -0.039 0.000 0.904 131 L HN 0.428 nan 8.230 nan 0.000 0.435 132 E N 0.555 120.715 120.200 -0.066 0.000 2.031 132 E HA -0.236 4.117 4.350 0.004 0.000 0.193 132 E C 1.908 178.440 176.600 -0.113 0.000 0.994 132 E CA 1.435 57.785 56.400 -0.083 0.000 0.800 132 E CB 0.152 29.784 29.700 -0.114 0.000 0.752 132 E HN 0.482 nan 8.360 nan 0.000 0.447 133 E N -1.339 118.748 120.200 -0.189 0.000 2.385 133 E HA -0.056 4.296 4.350 0.004 0.000 0.194 133 E C 1.580 177.908 176.600 -0.452 0.000 1.013 133 E CA 0.378 56.574 56.400 -0.340 0.000 0.866 133 E CB 0.274 29.712 29.700 -0.436 0.000 0.832 133 E HN 0.404 nan 8.360 nan 0.000 0.500 134 H N -0.800 118.253 119.070 -0.028 0.000 2.788 134 H HA 0.209 4.767 4.556 0.004 0.000 0.262 134 H C 1.136 176.496 175.328 0.054 0.000 0.968 134 H CA 0.749 56.809 56.048 0.021 0.000 1.218 134 H CB 0.913 30.695 29.762 0.033 0.000 1.443 134 H HN 0.152 nan 8.280 nan 0.000 0.478 135 G N 1.304 110.190 108.800 0.144 0.000 2.915 135 G HA2 -0.239 3.723 3.960 0.004 0.000 0.337 135 G HA3 -0.239 3.723 3.960 0.004 0.000 0.337 135 G C -0.671 174.377 174.900 0.248 0.000 1.477 135 G CA 0.061 45.241 45.100 0.133 0.000 0.916 135 G HN 0.562 nan 8.290 nan 0.000 0.550 136 Y N -2.731 117.596 120.300 0.046 0.000 2.588 136 Y HA 0.772 5.325 4.550 0.004 0.000 0.343 136 Y C 0.717 176.643 175.900 0.044 0.000 1.065 136 Y CA -1.344 56.790 58.100 0.056 0.000 1.038 136 Y CB 1.121 39.602 38.460 0.034 0.000 1.297 136 Y HN 0.413 nan 8.280 nan 0.000 0.467 137 L N 0.668 121.978 121.223 0.145 0.000 2.470 137 L HA 0.314 4.657 4.340 0.004 0.000 0.219 137 L C -0.229 176.695 176.870 0.091 0.000 1.071 137 L CA 0.359 55.231 54.840 0.053 0.000 0.850 137 L CB 0.295 42.408 42.059 0.091 0.000 1.040 137 L HN 0.835 nan 8.230 nan 0.000 0.475 138 E N -0.113 120.225 120.200 0.230 0.000 2.375 138 E HA 0.698 5.050 4.350 0.004 0.000 0.280 138 E C -1.494 175.134 176.600 0.046 0.000 0.972 138 E CA -0.947 55.514 56.400 0.101 0.000 0.782 138 E CB 2.301 32.064 29.700 0.105 0.000 1.229 138 E HN -0.085 nan 8.360 nan 0.000 0.439 139 A N 2.238 124.883 122.820 -0.293 0.000 2.398 139 A HA 0.681 5.004 4.320 0.004 0.000 0.301 139 A C -1.977 175.300 177.584 -0.512 0.000 1.041 139 A CA -0.612 51.238 52.037 -0.312 0.000 0.711 139 A CB 0.864 19.656 19.000 -0.346 0.000 1.240 139 A HN 0.520 nan 8.150 nan 0.000 0.420 140 Y N 0.217 120.533 120.300 0.026 0.000 2.499 140 Y HA 0.485 5.037 4.550 0.004 0.000 0.347 140 Y C 0.385 176.297 175.900 0.020 0.000 0.987 140 Y CA -0.652 57.468 58.100 0.033 0.000 1.044 140 Y CB 1.807 40.299 38.460 0.055 0.000 1.245 140 Y HN 0.763 nan 8.280 nan 0.000 0.461 141 E N 1.438 121.744 120.200 0.176 0.000 2.316 141 E HA 0.297 4.649 4.350 0.004 0.000 0.275 141 E C -1.161 175.504 176.600 0.108 0.000 1.029 141 E CA -0.293 56.172 56.400 0.108 0.000 0.871 141 E CB 0.875 30.621 29.700 0.077 0.000 1.022 141 E HN 0.439 nan 8.360 nan 0.000 0.418 142 V N 5.347 125.307 119.914 0.077 0.000 2.322 142 V HA 0.076 4.198 4.120 0.004 0.000 0.258 142 V C 1.001 177.095 176.094 -0.001 0.000 1.074 142 V CA 0.344 62.667 62.300 0.038 0.000 0.909 142 V CB 0.474 32.318 31.823 0.034 0.000 1.090 142 V HN 0.895 nan 8.190 nan 0.000 0.486 143 T N -0.726 113.821 114.554 -0.011 0.000 3.009 143 T HA 0.121 4.473 4.350 0.004 0.000 0.267 143 T C 0.895 175.562 174.700 -0.054 0.000 0.942 143 T CA 0.280 62.364 62.100 -0.027 0.000 0.883 143 T CB 0.412 69.282 68.868 0.003 0.000 1.192 143 T HN 0.456 nan 8.240 nan 0.000 0.524 144 S N 3.726 119.384 115.700 -0.070 0.000 2.510 144 S HA 0.259 4.732 4.470 0.004 0.000 0.279 144 S C -1.208 173.301 174.600 -0.151 0.000 1.284 144 S CA -1.312 56.836 58.200 -0.088 0.000 1.059 144 S CB 1.005 64.165 63.200 -0.066 0.000 0.901 144 S HN 0.152 nan 8.310 nan 0.000 0.491 145 P HA -0.070 nan 4.420 nan 0.000 0.225 145 P C 0.588 177.774 177.300 -0.189 0.000 1.148 145 P CA 0.924 63.946 63.100 -0.129 0.000 0.779 145 P CB 0.094 31.748 31.700 -0.077 0.000 0.780 146 K N -0.017 120.244 120.400 -0.232 0.000 2.283 146 K HA -0.044 4.279 4.320 0.004 0.000 0.202 146 K C 1.806 177.923 176.600 -0.805 0.000 1.048 146 K CA 1.537 57.605 56.287 -0.364 0.000 0.948 146 K CB -0.154 32.210 32.500 -0.227 0.000 0.742 146 K HN 0.199 nan 8.250 nan 0.000 0.458 147 V N -2.089 117.380 119.914 -0.742 0.000 3.562 147 V HA 0.285 4.407 4.120 0.004 0.000 0.270 147 V C 0.397 176.261 176.094 -0.383 0.000 1.418 147 V CA -0.508 61.274 62.300 -0.863 0.000 1.033 147 V CB -0.262 31.084 31.823 -0.795 0.000 0.820 147 V HN 0.151 nan 8.190 nan 0.000 0.441 148 I N -2.819 117.585 120.570 -0.277 0.000 3.002 148 I HA 0.823 4.995 4.170 0.004 0.000 0.310 148 I C -3.026 172.998 176.117 -0.155 0.000 1.087 148 I CA -2.839 58.348 61.300 -0.188 0.000 1.017 148 I CB 1.721 39.608 38.000 -0.188 0.000 1.226 148 I HN -0.197 nan 8.210 nan 0.000 0.443 149 P HA 0.196 nan 4.420 nan 0.000 0.271 149 P C -0.151 177.095 177.300 -0.089 0.000 1.216 149 P CA -0.067 62.974 63.100 -0.099 0.000 0.776 149 P CB 0.719 32.366 31.700 -0.088 0.000 0.881 150 E N 1.029 121.191 120.200 -0.064 0.000 2.118 150 E HA -0.192 4.160 4.350 0.004 0.000 0.195 150 E C 0.222 176.803 176.600 -0.032 0.000 0.992 150 E CA 1.217 57.590 56.400 -0.046 0.000 0.804 150 E CB 0.045 29.724 29.700 -0.034 0.000 0.741 150 E HN 0.552 nan 8.360 nan 0.000 0.458 151 Q N 0.774 120.559 119.800 -0.026 0.000 2.674 151 Q HA 0.269 4.612 4.340 0.004 0.000 0.249 151 Q C -2.509 173.492 176.000 0.001 0.000 1.011 151 Q CA -1.688 54.112 55.803 -0.004 0.000 0.734 151 Q CB 1.608 30.349 28.738 0.005 0.000 1.201 151 Q HN 0.036 nan 8.270 nan 0.000 0.498 152 P HA 0.038 nan 4.420 nan 0.000 0.275 152 P C -0.336 177.033 177.300 0.114 0.000 1.227 152 P CA -0.463 62.636 63.100 -0.002 0.000 0.781 152 P CB 0.722 32.343 31.700 -0.131 0.000 0.906 153 E N 4.405 124.677 120.200 0.120 0.000 2.415 153 E HA -0.002 4.350 4.350 0.004 0.000 0.260 153 E C -1.655 175.095 176.600 0.249 0.000 1.016 153 E CA -1.228 55.271 56.400 0.166 0.000 0.924 153 E CB -0.000 29.807 29.700 0.179 0.000 0.961 153 E HN 0.285 nan 8.360 nan 0.000 0.459 154 P HA -0.134 nan 4.420 nan 0.000 0.216 154 P C 0.659 177.912 177.300 -0.079 0.000 1.150 154 P CA 1.609 64.729 63.100 0.034 0.000 0.837 154 P CB 0.148 31.850 31.700 0.004 0.000 0.786 155 T N -6.087 108.481 114.554 0.024 0.000 3.122 155 T HA 0.169 4.522 4.350 0.004 0.000 0.250 155 T C 0.162 174.915 174.700 0.089 0.000 1.067 155 T CA -0.098 62.002 62.100 -0.001 0.000 0.966 155 T CB -0.693 68.168 68.868 -0.011 0.000 1.002 155 T HN -0.160 nan 8.240 nan 0.000 0.542 156 F N 1.592 121.584 119.950 0.070 0.000 2.566 156 F HA 0.473 5.002 4.527 0.004 0.000 0.347 156 F C -0.208 175.687 175.800 0.160 0.000 1.515 156 F CA -2.698 55.366 58.000 0.107 0.000 1.103 156 F CB 0.179 39.231 39.000 0.087 0.000 1.385 156 F HN -0.001 nan 8.300 nan 0.000 0.560 157 Y N -0.271 120.066 120.300 0.060 0.000 2.457 157 Y HA -0.061 4.491 4.550 0.004 0.000 0.292 157 Y C 2.417 178.234 175.900 -0.138 0.000 1.125 157 Y CA 0.851 58.782 58.100 -0.283 0.000 1.254 157 Y CB -0.587 37.321 38.460 -0.921 0.000 1.012 157 Y HN 0.150 nan 8.280 nan 0.000 0.555 158 S N -0.378 115.548 115.700 0.378 0.000 2.400 158 S HA -0.205 4.267 4.470 0.004 0.000 0.232 158 S C 2.148 176.961 174.600 0.356 0.000 1.025 158 S CA 1.391 59.902 58.200 0.519 0.000 0.993 158 S CB -0.058 63.500 63.200 0.597 0.000 0.808 158 S HN 0.452 nan 8.310 nan 0.000 0.478 159 R N 0.892 121.495 120.500 0.173 0.000 2.064 159 R HA 0.025 4.367 4.340 0.004 0.000 0.221 159 R C 1.930 178.127 176.300 -0.172 0.000 1.136 159 R CA 0.859 56.826 56.100 -0.222 0.000 0.980 159 R CB -0.060 29.638 30.300 -1.003 0.000 0.876 159 R HN 0.209 nan 8.270 nan 0.000 0.437 160 E N 0.362 120.471 120.200 -0.153 0.000 2.072 160 E HA -0.151 4.202 4.350 0.004 0.000 0.191 160 E C 1.688 178.168 176.600 -0.200 0.000 0.985 160 E CA 1.160 57.448 56.400 -0.187 0.000 0.801 160 E CB 0.083 29.653 29.700 -0.217 0.000 0.750 160 E HN 0.376 nan 8.360 nan 0.000 0.452 161 M N -0.364 119.126 119.600 -0.184 0.000 2.333 161 M HA 0.125 4.608 4.480 0.004 0.000 0.257 161 M C 1.598 177.940 176.300 0.071 0.000 1.078 161 M CA 0.148 55.375 55.300 -0.122 0.000 1.005 161 M CB 0.816 33.282 32.600 -0.224 0.000 1.444 161 M HN -0.098 nan 8.290 nan 0.000 0.496 162 V N -0.928 119.046 119.914 0.101 0.000 3.278 162 V HA 0.293 4.415 4.120 0.004 0.000 0.215 162 V C 2.271 178.374 176.094 0.016 0.000 1.287 162 V CA 1.027 63.412 62.300 0.141 0.000 1.302 162 V CB -0.712 31.288 31.823 0.294 0.000 1.228 162 V HN 0.273 nan 8.190 nan 0.000 0.523 163 A N 0.447 123.241 122.820 -0.044 0.000 1.858 163 A HA -0.133 4.189 4.320 0.004 0.000 0.216 163 A C 2.114 179.570 177.584 -0.213 0.000 1.190 163 A CA 2.087 53.981 52.037 -0.238 0.000 0.617 163 A CB -0.591 18.225 19.000 -0.305 0.000 0.827 163 A HN 0.466 nan 8.150 nan 0.000 0.443 164 I N 0.400 120.877 120.570 -0.156 0.000 2.099 164 I HA -0.167 4.006 4.170 0.004 0.000 0.239 164 I C -0.420 175.682 176.117 -0.026 0.000 1.066 164 I CA 1.726 62.958 61.300 -0.114 0.000 1.324 164 I CB -1.040 36.903 38.000 -0.096 0.000 1.037 164 I HN 0.271 nan 8.210 nan 0.000 0.401 165 P HA -0.126 nan 4.420 nan 0.000 0.221 165 P C 1.697 178.988 177.300 -0.014 0.000 1.150 165 P CA 1.715 64.805 63.100 -0.016 0.000 0.800 165 P CB -0.173 31.487 31.700 -0.068 0.000 0.787 166 S N 0.438 116.107 115.700 -0.051 0.000 2.382 166 S HA -0.121 4.351 4.470 0.004 0.000 0.228 166 S C 2.214 176.749 174.600 -0.107 0.000 1.027 166 S CA 1.258 59.415 58.200 -0.072 0.000 0.991 166 S CB -1.370 61.767 63.200 -0.106 0.000 0.823 166 S HN 0.136 nan 8.310 nan 0.000 0.469 167 A N 1.824 124.546 122.820 -0.163 0.000 1.930 167 A HA -0.076 4.247 4.320 0.004 0.000 0.217 167 A C 2.168 179.636 177.584 -0.193 0.000 1.175 167 A CA 1.343 53.248 52.037 -0.220 0.000 0.627 167 A CB -1.107 17.712 19.000 -0.303 0.000 0.815 167 A HN 0.729 nan 8.150 nan 0.000 0.443 168 H N -0.180 118.814 119.070 -0.127 0.000 2.353 168 H HA -0.066 4.492 4.556 0.004 0.000 0.300 168 H C 2.068 177.398 175.328 0.004 0.000 1.090 168 H CA 1.822 57.813 56.048 -0.097 0.000 1.327 168 H CB -0.243 29.363 29.762 -0.260 0.000 1.383 168 H HN 0.425 nan 8.280 nan 0.000 0.508 169 L N 0.193 121.481 121.223 0.109 0.000 2.056 169 L HA -0.114 4.229 4.340 0.004 0.000 0.207 169 L C 2.964 179.858 176.870 0.040 0.000 1.078 169 L CA 0.851 55.754 54.840 0.104 0.000 0.749 169 L CB -0.475 41.627 42.059 0.071 0.000 0.901 169 L HN 0.187 nan 8.230 nan 0.000 0.433 170 A N 0.207 123.013 122.820 -0.022 0.000 1.940 170 A HA -0.183 4.139 4.320 0.004 0.000 0.219 170 A C 2.364 179.931 177.584 -0.028 0.000 1.176 170 A CA 1.778 53.783 52.037 -0.053 0.000 0.631 170 A CB -0.679 18.258 19.000 -0.105 0.000 0.814 170 A HN 0.400 nan 8.150 nan 0.000 0.446 171 A N -1.918 120.895 122.820 -0.013 0.000 2.235 171 A HA 0.402 4.724 4.320 0.004 0.000 0.208 171 A C 1.700 179.311 177.584 0.046 0.000 1.172 171 A CA 1.226 53.266 52.037 0.005 0.000 0.786 171 A CB -0.964 18.029 19.000 -0.013 0.000 0.804 171 A HN 1.957 nan 8.150 nan 0.000 0.479 172 G N -1.873 106.963 108.800 0.061 0.000 2.131 172 G HA2 -0.243 3.720 3.960 0.004 0.000 0.223 172 G HA3 -0.243 3.720 3.960 0.004 0.000 0.223 172 G C -0.003 174.940 174.900 0.072 0.000 0.990 172 G CA -0.048 45.080 45.100 0.047 0.000 0.671 172 G HN 0.648 nan 8.290 nan 0.000 0.521 173 F N 2.257 122.210 119.950 0.004 0.000 2.538 173 F HA 0.508 5.037 4.527 0.004 0.000 0.371 173 F C -1.415 174.366 175.800 -0.032 0.000 1.087 173 F CA -1.729 56.270 58.000 -0.003 0.000 1.250 173 F CB 0.724 39.739 39.000 0.025 0.000 1.110 173 F HN -0.011 nan 8.300 nan 0.000 0.570 174 P HA -0.067 nan 4.420 nan 0.000 0.262 174 P C 0.540 177.748 177.300 -0.153 0.000 1.199 174 P CA 0.091 62.998 63.100 -0.322 0.000 0.763 174 P CB 0.668 32.097 31.700 -0.452 0.000 0.790 175 L N 4.656 125.842 121.223 -0.063 0.000 2.042 175 L HA -0.227 4.116 4.340 0.004 0.000 0.210 175 L C 2.003 178.633 176.870 -0.400 0.000 1.076 175 L CA 2.482 57.292 54.840 -0.051 0.000 0.749 175 L CB -1.283 40.808 42.059 0.054 0.000 0.893 175 L HN 0.383 nan 8.230 nan 0.000 0.432 176 S N -1.718 113.625 115.700 -0.594 0.000 2.537 176 S HA -0.144 4.329 4.470 0.004 0.000 0.240 176 S C 1.485 175.756 174.600 -0.549 0.000 0.981 176 S CA 1.161 58.744 58.200 -1.029 0.000 0.948 176 S CB -0.642 62.296 63.200 -0.436 0.000 0.759 176 S HN 0.694 nan 8.310 nan 0.000 0.531 177 E N 0.739 120.772 120.200 -0.279 0.000 2.481 177 E HA 0.095 4.448 4.350 0.004 0.000 0.198 177 E C 1.735 178.436 176.600 0.169 0.000 1.027 177 E CA 0.376 56.733 56.400 -0.072 0.000 0.900 177 E CB 0.499 30.069 29.700 -0.217 0.000 0.993 177 E HN 0.615 nan 8.360 nan 0.000 0.482 178 V N -2.208 117.768 119.914 0.104 0.000 2.719 178 V HA 0.232 4.354 4.120 0.004 0.000 0.252 178 V C 0.873 176.987 176.094 0.033 0.000 1.065 178 V CA 1.075 63.416 62.300 0.068 0.000 1.086 178 V CB -0.043 31.802 31.823 0.037 0.000 0.700 178 V HN 0.154 nan 8.190 nan 0.000 0.467 179 G N 0.466 109.291 108.800 0.042 0.000 2.315 179 G HA2 0.378 4.340 3.960 0.004 0.000 0.294 179 G HA3 0.378 4.340 3.960 0.004 0.000 0.294 179 G C -0.700 174.290 174.900 0.151 0.000 1.300 179 G CA -0.763 44.384 45.100 0.079 0.000 0.843 179 G HN 0.765 nan 8.290 nan 0.000 0.527 180 R N -0.262 120.326 120.500 0.146 0.000 2.694 180 R HA 0.463 4.806 4.340 0.004 0.000 0.268 180 R C -2.518 173.934 176.300 0.252 0.000 1.061 180 R CA -0.797 55.406 56.100 0.173 0.000 1.133 180 R CB -0.169 30.190 30.300 0.100 0.000 1.020 180 R HN 0.229 nan 8.270 nan 0.000 0.475 181 P HA 0.002 nan 4.420 nan 0.000 0.268 181 P C -0.762 176.526 177.300 -0.020 0.000 1.205 181 P CA 0.084 63.202 63.100 0.030 0.000 0.771 181 P CB 0.499 32.204 31.700 0.009 0.000 0.858 182 L N 2.859 124.024 121.223 -0.098 0.000 2.275 182 L HA 0.285 4.628 4.340 0.004 0.000 0.288 182 L C 1.050 177.871 176.870 -0.081 0.000 1.046 182 L CA -0.546 54.241 54.840 -0.088 0.000 0.805 182 L CB 0.765 42.761 42.059 -0.105 0.000 1.193 182 L HN 0.364 nan 8.230 nan 0.000 0.426 183 E N 1.082 121.228 120.200 -0.090 0.000 2.409 183 E HA -0.093 4.259 4.350 0.004 0.000 0.257 183 E C 0.131 176.693 176.600 -0.063 0.000 1.150 183 E CA -0.108 56.266 56.400 -0.045 0.000 0.942 183 E CB 0.931 30.625 29.700 -0.009 0.000 0.979 183 E HN 0.553 nan 8.360 nan 0.000 0.447 184 D N 0.255 120.698 120.400 0.072 0.000 2.144 184 D HA -0.193 4.450 4.640 0.004 0.000 0.199 184 D C 1.699 178.026 176.300 0.045 0.000 0.984 184 D CA 1.214 55.286 54.000 0.119 0.000 0.834 184 D CB 0.122 41.025 40.800 0.171 0.000 0.955 184 D HN 0.575 nan 8.370 nan 0.000 0.465 185 H N -0.448 118.638 119.070 0.027 0.000 2.555 185 H HA 0.112 4.671 4.556 0.004 0.000 0.269 185 H C 0.862 176.193 175.328 0.004 0.000 0.988 185 H CA 0.762 56.817 56.048 0.012 0.000 1.178 185 H CB -0.061 29.707 29.762 0.011 0.000 1.373 185 H HN 0.317 nan 8.280 nan 0.000 0.588 186 E N 0.952 120.884 120.200 -0.447 0.000 2.472 186 E HA 0.215 4.567 4.350 0.004 0.000 0.196 186 E C 0.150 176.658 176.600 -0.153 0.000 1.033 186 E CA -0.175 56.036 56.400 -0.314 0.000 0.886 186 E CB 0.659 30.152 29.700 -0.344 0.000 0.944 186 E HN 0.463 nan 8.360 nan 0.000 0.492 187 I N 2.491 122.981 120.570 -0.134 0.000 2.301 187 I HA 0.077 4.250 4.170 0.004 0.000 0.292 187 I C 0.047 176.111 176.117 -0.089 0.000 1.046 187 I CA -0.619 60.607 61.300 -0.123 0.000 1.282 187 I CB 1.049 38.940 38.000 -0.182 0.000 1.409 187 I HN -0.219 nan 8.210 nan 0.000 0.484 188 V N 7.135 127.006 119.914 -0.071 0.000 2.655 188 V HA 0.140 4.262 4.120 0.004 0.000 0.300 188 V C 0.403 176.448 176.094 -0.083 0.000 1.044 188 V CA 0.040 62.311 62.300 -0.048 0.000 1.095 188 V CB 0.771 32.583 31.823 -0.018 0.000 0.952 188 V HN 0.632 nan 8.190 nan 0.000 0.485 189 R N 2.922 123.374 120.500 -0.079 0.000 2.803 189 R HA 0.680 5.022 4.340 0.004 0.000 0.276 189 R C -0.691 175.563 176.300 -0.077 0.000 0.978 189 R CA -0.643 55.355 56.100 -0.169 0.000 0.939 189 R CB 1.598 31.805 30.300 -0.156 0.000 1.179 189 R HN 0.599 nan 8.270 nan 0.000 0.472 190 F N -0.785 119.153 119.950 -0.019 0.000 2.440 190 F HA 0.605 5.134 4.527 0.004 0.000 0.328 190 F C -0.130 175.661 175.800 -0.014 0.000 1.070 190 F CA -1.301 56.690 58.000 -0.015 0.000 1.011 190 F CB 0.683 39.672 39.000 -0.017 0.000 1.226 190 F HN 0.251 nan 8.300 nan 0.000 0.491 191 N N 1.142 120.016 118.700 0.291 0.000 2.422 191 N HA 0.374 5.117 4.740 0.004 0.000 0.264 191 N C -1.213 174.470 175.510 0.288 0.000 1.063 191 N CA -0.650 52.517 53.050 0.196 0.000 0.959 191 N CB 0.684 39.235 38.487 0.106 0.000 1.087 191 N HN 0.480 nan 8.380 nan 0.000 0.483 192 R N 2.582 123.231 120.500 0.249 0.000 2.207 192 R HA 0.410 4.753 4.340 0.004 0.000 0.334 192 R C -2.169 174.187 176.300 0.092 0.000 1.013 192 R CA -1.488 54.730 56.100 0.197 0.000 0.858 192 R CB -0.077 30.355 30.300 0.221 0.000 1.094 192 R HN 0.379 nan 8.270 nan 0.000 0.457 193 P HA -0.021 nan 4.420 nan 0.000 0.265 193 P C -0.573 176.747 177.300 0.034 0.000 1.187 193 P CA 0.082 63.203 63.100 0.035 0.000 0.766 193 P CB 0.624 32.336 31.700 0.019 0.000 0.820 194 A N 2.668 125.505 122.820 0.027 0.000 2.287 194 A HA 0.364 4.686 4.320 0.004 0.000 0.273 194 A C -0.216 177.382 177.584 0.024 0.000 1.091 194 A CA -0.579 51.472 52.037 0.024 0.000 0.817 194 A CB 0.452 19.462 19.000 0.016 0.000 1.069 194 A HN 0.389 nan 8.150 nan 0.000 0.492 195 V N 3.030 122.960 119.914 0.026 0.000 2.405 195 V HA 0.159 4.281 4.120 0.004 0.000 0.264 195 V C 0.188 176.290 176.094 0.014 0.000 1.048 195 V CA -0.239 62.076 62.300 0.025 0.000 0.966 195 V CB 0.191 32.035 31.823 0.034 0.000 1.015 195 V HN 0.888 nan 8.190 nan 0.000 0.477 196 E N 3.969 124.176 120.200 0.012 0.000 2.280 196 E HA 0.421 4.774 4.350 0.004 0.000 0.261 196 E C -0.527 176.075 176.600 0.004 0.000 1.088 196 E CA -0.592 55.812 56.400 0.007 0.000 0.915 196 E CB 1.234 30.938 29.700 0.007 0.000 1.141 196 E HN 0.570 nan 8.360 nan 0.000 0.433 197 Q N 1.293 121.094 119.800 0.001 0.000 2.357 197 Q HA 0.171 4.513 4.340 0.004 0.000 0.266 197 Q C -0.983 175.017 176.000 -0.001 0.000 1.021 197 Q CA -0.347 55.455 55.803 -0.001 0.000 0.784 197 Q CB 1.619 30.355 28.738 -0.004 0.000 1.243 197 Q HN 0.383 nan 8.270 nan 0.000 0.465 198 D N 2.389 122.789 120.400 0.000 0.000 2.380 198 D HA 0.225 4.867 4.640 0.004 0.000 0.230 198 D C 0.911 177.210 176.300 -0.002 0.000 1.154 198 D CA 0.651 54.651 54.000 -0.000 0.000 0.859 198 D CB 0.786 41.587 40.800 0.001 0.000 1.045 198 D HN 0.788 nan 8.370 nan 0.000 0.495 199 G N 5.535 114.334 108.800 -0.003 0.000 2.672 199 G HA2 -0.351 3.611 3.960 0.004 0.000 0.332 199 G HA3 -0.351 3.611 3.960 0.004 0.000 0.332 199 G C 0.834 175.731 174.900 -0.005 0.000 1.213 199 G CA 0.428 45.525 45.100 -0.004 0.000 0.980 199 G HN 0.581 nan 8.290 nan 0.000 0.548 200 E N 1.464 121.660 120.200 -0.006 0.000 2.473 200 E HA 0.471 4.823 4.350 0.004 0.000 0.204 200 E C 1.480 178.076 176.600 -0.008 0.000 0.994 200 E CA 0.635 57.031 56.400 -0.008 0.000 0.945 200 E CB 0.410 30.105 29.700 -0.008 0.000 0.990 200 E HN 0.863 nan 8.360 nan 0.000 0.493 201 A N 1.435 124.251 122.820 -0.005 0.000 2.407 201 A HA 0.355 4.677 4.320 0.004 0.000 0.248 201 A C 0.121 177.703 177.584 -0.003 0.000 1.082 201 A CA -0.148 51.887 52.037 -0.003 0.000 0.785 201 A CB 0.195 19.195 19.000 0.000 0.000 1.020 201 A HN 0.148 nan 8.150 nan 0.000 0.489 202 L N 2.579 123.800 121.223 -0.003 0.000 2.264 202 L HA 0.378 4.720 4.340 0.004 0.000 0.289 202 L C -0.791 176.083 176.870 0.006 0.000 1.044 202 L CA -0.604 54.235 54.840 -0.001 0.000 0.807 202 L CB 1.405 43.460 42.059 -0.007 0.000 1.192 202 L HN 0.403 nan 8.230 nan 0.000 0.425 203 V N 3.591 123.510 119.914 0.009 0.000 2.313 203 V HA 0.603 4.725 4.120 0.004 0.000 0.278 203 V C 0.582 176.686 176.094 0.017 0.000 1.017 203 V CA -0.192 62.116 62.300 0.013 0.000 0.823 203 V CB 0.938 32.768 31.823 0.011 0.000 1.010 203 V HN 0.971 nan 8.190 nan 0.000 0.443 204 G N 3.267 112.080 108.800 0.021 0.000 3.264 204 G HA2 0.743 4.706 3.960 0.004 0.000 0.168 204 G HA3 0.743 4.706 3.960 0.004 0.000 0.168 204 G C -1.101 173.812 174.900 0.022 0.000 1.145 204 G CA -0.519 44.596 45.100 0.025 0.000 0.855 204 G HN 0.543 nan 8.290 nan 0.000 0.629 205 V N -0.890 119.037 119.914 0.022 0.000 3.087 205 V HA 0.510 4.632 4.120 0.004 0.000 0.306 205 V C -0.708 175.398 176.094 0.020 0.000 1.187 205 V CA -0.706 61.605 62.300 0.017 0.000 0.999 205 V CB 2.248 34.074 31.823 0.005 0.000 1.049 205 V HN 0.522 nan 8.190 nan 0.000 0.431 206 V N 4.941 124.870 119.914 0.025 0.000 2.421 206 V HA 0.137 4.260 4.120 0.004 0.000 0.271 206 V C 1.483 177.585 176.094 0.013 0.000 1.031 206 V CA 1.085 63.403 62.300 0.030 0.000 1.032 206 V CB 0.713 32.556 31.823 0.034 0.000 1.009 206 V HN 1.117 nan 8.190 nan 0.000 0.477 207 S N 3.714 119.423 115.700 0.015 0.000 2.425 207 S HA 0.405 4.877 4.470 0.004 0.000 0.225 207 S C 0.688 175.292 174.600 0.006 0.000 1.024 207 S CA 0.400 58.590 58.200 -0.016 0.000 0.951 207 S CB 0.280 63.434 63.200 -0.077 0.000 0.796 207 S HN 1.249 nan 8.310 nan 0.000 0.498 208 A N 0.586 123.435 122.820 0.047 0.000 2.594 208 A HA 0.618 4.941 4.320 0.004 0.000 0.296 208 A C -1.186 176.292 177.584 -0.178 0.000 1.061 208 A CA -0.837 51.173 52.037 -0.046 0.000 0.689 208 A CB 0.728 19.714 19.000 -0.025 0.000 1.280 208 A HN 0.196 nan 8.150 nan 0.000 0.406 209 I N 1.801 122.193 120.570 -0.296 0.000 2.371 209 I HA 0.231 4.404 4.170 0.004 0.000 0.290 209 I C -0.180 175.431 176.117 -0.844 0.000 1.028 209 I CA -0.091 60.916 61.300 -0.489 0.000 1.345 209 I CB 1.141 38.909 38.000 -0.387 0.000 1.407 209 I HN 0.726 nan 8.210 nan 0.000 0.501 210 D N 6.544 126.443 120.400 -0.834 0.000 2.468 210 D HA 0.125 4.768 4.640 0.004 0.000 0.218 210 D C 0.109 176.095 176.300 -0.522 0.000 1.155 210 D CA -0.179 53.295 54.000 -0.877 0.000 0.924 210 D CB 0.176 40.368 40.800 -1.013 0.000 1.029 210 D HN 0.268 nan 8.370 nan 0.000 0.515 211 H N 3.316 122.208 119.070 -0.296 0.000 2.615 211 H HA 0.180 4.739 4.556 0.004 0.000 0.363 211 H C -1.436 173.530 175.328 -0.604 0.000 1.148 211 H CA -1.472 54.411 56.048 -0.275 0.000 1.401 211 H CB 0.739 30.398 29.762 -0.172 0.000 1.461 211 H HN 0.420 nan 8.280 nan 0.000 0.588 212 P HA 0.046 nan 4.420 nan 0.000 0.257 212 P C 0.446 177.630 177.300 -0.193 0.000 1.325 212 P CA 0.274 63.175 63.100 -0.332 0.000 0.850 212 P CB -0.030 31.460 31.700 -0.350 0.000 1.324 213 F N 0.207 120.172 119.950 0.025 0.000 2.473 213 F HA 0.329 4.859 4.527 0.004 0.000 0.294 213 F C 1.960 177.581 175.800 -0.299 0.000 1.103 213 F CA 0.612 58.548 58.000 -0.106 0.000 1.442 213 F CB -1.240 37.650 39.000 -0.183 0.000 1.097 213 F HN 0.088 nan 8.300 nan 0.000 0.547 214 G N 0.694 109.267 108.800 -0.378 0.000 2.137 214 G HA2 -0.277 3.685 3.960 0.004 0.000 0.237 214 G HA3 -0.277 3.685 3.960 0.004 0.000 0.237 214 G C 0.007 174.640 174.900 -0.445 0.000 1.002 214 G CA -0.196 44.337 45.100 -0.944 0.000 0.702 214 G HN 0.296 nan 8.290 nan 0.000 0.515 215 N N -0.552 118.027 118.700 -0.201 0.000 2.482 215 N HA 0.401 5.144 4.740 0.004 0.000 0.260 215 N C 0.210 175.662 175.510 -0.097 0.000 1.236 215 N CA -0.007 53.031 53.050 -0.020 0.000 0.938 215 N CB 1.633 40.278 38.487 0.263 0.000 1.128 215 N HN 0.091 nan 8.380 nan 0.000 0.448 216 V N 2.023 121.964 119.914 0.045 0.000 2.370 216 V HA 0.245 4.368 4.120 0.004 0.000 0.283 216 V C -0.682 175.559 176.094 0.244 0.000 1.023 216 V CA -0.700 61.622 62.300 0.036 0.000 0.857 216 V CB 0.637 32.452 31.823 -0.013 0.000 0.985 216 V HN 0.517 nan 8.190 nan 0.000 0.443 217 W N 3.459 124.722 121.300 -0.062 0.000 2.391 217 W HA 0.621 5.283 4.660 0.003 0.000 0.311 217 W C 0.642 177.109 176.519 -0.087 0.000 1.087 217 W CA -0.981 56.318 57.345 -0.076 0.000 1.209 217 W CB 1.593 31.015 29.460 -0.063 0.000 1.273 217 W HN 0.656 nan 8.180 nan 0.000 0.482 218 T N -0.379 114.233 114.554 0.096 0.000 2.944 218 T HA 0.210 4.563 4.350 0.004 0.000 0.284 218 T C 0.838 175.540 174.700 0.003 0.000 1.010 218 T CA -0.738 61.387 62.100 0.042 0.000 1.025 218 T CB 1.297 70.184 68.868 0.032 0.000 1.079 218 T HN 0.388 nan 8.240 nan 0.000 0.516 219 N N 0.571 119.275 118.700 0.007 0.000 2.434 219 N HA 0.039 4.782 4.740 0.004 0.000 0.196 219 N C -0.049 175.615 175.510 0.255 0.000 1.183 219 N CA -0.191 52.876 53.050 0.028 0.000 0.849 219 N CB -0.621 37.866 38.487 0.000 0.000 0.992 219 N HN 0.721 nan 8.380 nan 0.000 0.460 220 I N 1.630 122.326 120.570 0.210 0.000 2.322 220 I HA 0.060 4.232 4.170 0.004 0.000 0.292 220 I C 0.369 176.576 176.117 0.150 0.000 1.060 220 I CA -0.533 60.855 61.300 0.148 0.000 1.309 220 I CB -0.041 37.984 38.000 0.041 0.000 1.415 220 I HN 0.096 nan 8.210 nan 0.000 0.492 221 H N 5.448 124.482 119.070 -0.059 0.000 2.505 221 H HA 0.229 4.788 4.556 0.004 0.000 0.355 221 H C 1.332 176.488 175.328 -0.288 0.000 1.179 221 H CA -0.262 55.552 56.048 -0.390 0.000 1.343 221 H CB 0.998 30.462 29.762 -0.497 0.000 1.501 221 H HN 0.499 nan 8.280 nan 0.000 0.569 222 R N 0.609 120.572 120.500 -0.894 0.000 2.165 222 R HA -0.228 4.115 4.340 0.004 0.000 0.254 222 R C 1.458 177.579 176.300 -0.298 0.000 1.153 222 R CA 2.614 58.361 56.100 -0.589 0.000 0.971 222 R CB -0.787 29.105 30.300 -0.679 0.000 0.878 222 R HN 0.851 nan 8.270 nan 0.000 0.449 223 T N -1.965 112.511 114.554 -0.129 0.000 2.951 223 T HA -0.056 4.296 4.350 0.004 0.000 0.268 223 T C 1.305 175.986 174.700 -0.032 0.000 1.073 223 T CA 1.225 63.316 62.100 -0.014 0.000 1.134 223 T CB -0.143 68.774 68.868 0.081 0.000 0.884 223 T HN 0.290 nan 8.240 nan 0.000 0.479 224 D N 1.500 121.884 120.400 -0.028 0.000 2.123 224 D HA 0.066 4.708 4.640 0.004 0.000 0.200 224 D C 2.234 178.497 176.300 -0.061 0.000 0.976 224 D CA 0.709 54.691 54.000 -0.031 0.000 0.831 224 D CB -0.120 40.676 40.800 -0.005 0.000 0.974 224 D HN 0.368 nan 8.370 nan 0.000 0.469 225 L N 1.363 122.524 121.223 -0.102 0.000 2.012 225 L HA -0.182 4.160 4.340 0.004 0.000 0.210 225 L C 2.607 179.409 176.870 -0.112 0.000 1.073 225 L CA 1.405 56.170 54.840 -0.125 0.000 0.748 225 L CB -0.634 41.310 42.059 -0.192 0.000 0.891 225 L HN 0.141 nan 8.230 nan 0.000 0.431 226 E N 1.496 121.627 120.200 -0.114 0.000 2.274 226 E HA -0.222 4.130 4.350 0.004 0.000 0.194 226 E C 1.751 178.314 176.600 -0.062 0.000 0.996 226 E CA 0.958 57.304 56.400 -0.091 0.000 0.840 226 E CB -0.176 29.470 29.700 -0.091 0.000 0.772 226 E HN 0.603 nan 8.360 nan 0.000 0.491 227 K N 0.443 120.810 120.400 -0.054 0.000 2.444 227 K HA 0.267 4.589 4.320 0.004 0.000 0.193 227 K C 1.438 178.016 176.600 -0.036 0.000 1.024 227 K CA 0.583 56.846 56.287 -0.039 0.000 1.077 227 K CB 0.576 33.057 32.500 -0.032 0.000 0.833 227 K HN 0.100 nan 8.250 nan 0.000 0.517 228 A N 1.224 124.018 122.820 -0.043 0.000 2.348 228 A HA 0.381 4.704 4.320 0.004 0.000 0.224 228 A C 1.288 178.848 177.584 -0.040 0.000 1.227 228 A CA 0.208 52.222 52.037 -0.038 0.000 0.885 228 A CB -0.144 18.833 19.000 -0.038 0.000 0.933 228 A HN 0.487 nan 8.150 nan 0.000 0.506 229 G N -0.286 108.487 108.800 -0.045 0.000 2.160 229 G HA2 -0.232 3.730 3.960 0.004 0.000 0.251 229 G HA3 -0.232 3.730 3.960 0.004 0.000 0.251 229 G C 0.021 174.889 174.900 -0.053 0.000 1.008 229 G CA 0.409 45.483 45.100 -0.043 0.000 0.724 229 G HN 0.484 nan 8.290 nan 0.000 0.514 230 I N 1.522 122.048 120.570 -0.074 0.000 2.312 230 I HA 0.553 4.725 4.170 0.004 0.000 0.291 230 I C 1.128 177.163 176.117 -0.137 0.000 1.031 230 I CA 0.275 61.519 61.300 -0.094 0.000 1.293 230 I CB 1.126 39.066 38.000 -0.100 0.000 1.403 230 I HN 0.184 nan 8.210 nan 0.000 0.484 231 G N 4.691 113.420 108.800 -0.118 0.000 2.788 231 G HA2 0.478 4.440 3.960 0.004 0.000 0.293 231 G HA3 0.478 4.440 3.960 0.004 0.000 0.293 231 G C -1.289 173.523 174.900 -0.146 0.000 1.305 231 G CA -0.570 44.445 45.100 -0.142 0.000 1.005 231 G HN 0.296 nan 8.290 nan 0.000 0.496 232 Y N 0.013 120.289 120.300 -0.041 0.000 2.620 232 Y HA 0.334 4.888 4.550 0.005 0.000 0.330 232 Y C 1.614 177.500 175.900 -0.024 0.000 1.186 232 Y CA 1.858 59.937 58.100 -0.035 0.000 1.467 232 Y CB 1.210 39.647 38.460 -0.038 0.000 1.262 232 Y HN 1.027 nan 8.280 nan 0.000 0.550 233 G N 1.184 110.064 108.800 0.132 0.000 2.279 233 G HA2 -0.228 3.734 3.960 0.004 0.000 0.223 233 G HA3 -0.228 3.734 3.960 0.004 0.000 0.223 233 G C 0.362 175.284 174.900 0.037 0.000 1.015 233 G CA -0.364 44.780 45.100 0.074 0.000 0.621 233 G HN 1.058 nan 8.290 nan 0.000 0.506 234 A N 1.036 123.864 122.820 0.014 0.000 2.548 234 A HA 0.557 4.879 4.320 0.004 0.000 0.247 234 A C 0.784 178.371 177.584 0.004 0.000 1.067 234 A CA 0.525 52.560 52.037 -0.003 0.000 0.757 234 A CB 0.009 18.992 19.000 -0.028 0.000 0.996 234 A HN 0.546 nan 8.150 nan 0.000 0.504 235 R N 1.697 122.203 120.500 0.010 0.000 2.316 235 R HA 0.406 4.748 4.340 0.004 0.000 0.314 235 R C -0.852 175.456 176.300 0.014 0.000 1.069 235 R CA 0.203 56.314 56.100 0.018 0.000 0.959 235 R CB 0.256 30.568 30.300 0.019 0.000 0.987 235 R HN 0.673 nan 8.270 nan 0.000 0.446 236 L N 3.123 124.359 121.223 0.023 0.000 2.346 236 L HA 0.543 4.885 4.340 0.004 0.000 0.274 236 L C 0.026 176.922 176.870 0.042 0.000 1.007 236 L CA -0.919 53.933 54.840 0.021 0.000 0.818 236 L CB 2.000 44.064 42.059 0.009 0.000 1.284 236 L HN 0.467 nan 8.230 nan 0.000 0.424 237 R N 3.000 123.523 120.500 0.037 0.000 2.255 237 R HA 0.608 4.950 4.340 0.004 0.000 0.326 237 R C -1.578 174.760 176.300 0.063 0.000 0.986 237 R CA -0.652 55.479 56.100 0.053 0.000 0.847 237 R CB 1.270 31.589 30.300 0.031 0.000 1.111 237 R HN 0.466 nan 8.270 nan 0.000 0.452 238 L N 3.881 125.171 121.223 0.112 0.000 2.349 238 L HA 0.490 4.832 4.340 0.004 0.000 0.278 238 L C -1.301 175.683 176.870 0.191 0.000 0.996 238 L CA 0.010 54.928 54.840 0.130 0.000 0.825 238 L CB 2.158 44.291 42.059 0.123 0.000 1.243 238 L HN 0.654 nan 8.230 nan 0.000 0.412 239 T N 6.415 121.043 114.554 0.125 0.000 2.779 239 T HA 0.637 4.989 4.350 0.004 0.000 0.280 239 T C -0.291 174.482 174.700 0.122 0.000 0.987 239 T CA -0.307 61.853 62.100 0.099 0.000 0.966 239 T CB 0.982 69.868 68.868 0.029 0.000 0.933 239 T HN 0.469 nan 8.240 nan 0.000 0.442 240 L N 2.675 123.996 121.223 0.163 0.000 2.329 240 L HA 0.453 4.796 4.340 0.004 0.000 0.279 240 L C 0.686 177.609 176.870 0.089 0.000 1.014 240 L CA -0.599 54.330 54.840 0.149 0.000 0.814 240 L CB 1.215 43.416 42.059 0.237 0.000 1.257 240 L HN 0.679 nan 8.230 nan 0.000 0.424 241 D N 2.101 122.542 120.400 0.067 0.000 3.079 241 D HA -0.195 4.447 4.640 0.004 0.000 0.214 241 D C 1.083 177.397 176.300 0.025 0.000 1.145 241 D CA 1.565 55.593 54.000 0.046 0.000 0.958 241 D CB -0.724 40.109 40.800 0.055 0.000 1.117 241 D HN 1.075 nan 8.370 nan 0.000 0.416 242 G N -2.122 106.690 108.800 0.021 0.000 2.184 242 G HA2 -0.326 3.636 3.960 0.004 0.000 0.264 242 G HA3 -0.326 3.636 3.960 0.004 0.000 0.264 242 G C 1.047 175.939 174.900 -0.012 0.000 0.975 242 G CA 1.400 46.503 45.100 0.005 0.000 0.642 242 G HN 1.340 nan 8.290 nan 0.000 0.536 243 V N -3.091 116.809 119.914 -0.023 0.000 3.305 243 V HA 0.485 4.608 4.120 0.004 0.000 0.247 243 V C 1.245 177.272 176.094 -0.111 0.000 1.426 243 V CA 0.075 62.340 62.300 -0.057 0.000 1.162 243 V CB 0.068 31.859 31.823 -0.053 0.000 0.961 243 V HN 0.204 nan 8.190 nan 0.000 0.449 244 L N 4.899 126.047 121.223 -0.125 0.000 2.363 244 L HA 0.417 4.760 4.340 0.004 0.000 0.286 244 L C -2.413 174.229 176.870 -0.380 0.000 1.106 244 L CA -1.198 53.468 54.840 -0.289 0.000 0.859 244 L CB 1.168 43.083 42.059 -0.241 0.000 1.223 244 L HN 0.207 nan 8.230 nan 0.000 0.446 245 P HA 0.434 nan 4.420 nan 0.000 0.286 245 P C -1.172 175.765 177.300 -0.605 0.000 1.261 245 P CA -0.352 62.547 63.100 -0.334 0.000 0.821 245 P CB 1.258 32.844 31.700 -0.190 0.000 1.013 246 F N -0.046 119.912 119.950 0.012 0.000 2.578 246 F HA 0.453 4.983 4.527 0.004 0.000 0.311 246 F C 0.380 176.198 175.800 0.030 0.000 1.094 246 F CA -0.499 57.521 58.000 0.033 0.000 0.923 246 F CB 2.535 41.568 39.000 0.054 0.000 1.230 246 F HN 0.202 nan 8.300 nan 0.000 0.450 247 E N 1.590 121.922 120.200 0.220 0.000 2.256 247 E HA 0.846 5.198 4.350 0.004 0.000 0.268 247 E C -1.361 175.312 176.600 0.122 0.000 0.877 247 E CA -1.046 55.433 56.400 0.131 0.000 0.757 247 E CB 2.578 32.324 29.700 0.077 0.000 1.183 247 E HN 0.735 nan 8.360 nan 0.000 0.418 248 A N 3.383 126.260 122.820 0.095 0.000 2.590 248 A HA 0.548 4.870 4.320 0.004 0.000 0.294 248 A C -2.958 174.663 177.584 0.061 0.000 1.046 248 A CA -1.306 50.780 52.037 0.082 0.000 0.684 248 A CB 1.075 20.134 19.000 0.098 0.000 1.279 248 A HN 0.322 nan 8.150 nan 0.000 0.415 249 P HA 0.311 nan 4.420 nan 0.000 0.267 249 P C -0.371 176.962 177.300 0.055 0.000 1.200 249 P CA -0.142 62.987 63.100 0.048 0.000 0.772 249 P CB 0.370 32.102 31.700 0.052 0.000 0.855 250 L N 3.607 124.852 121.223 0.036 0.000 2.361 250 L HA 0.353 4.696 4.340 0.004 0.000 0.278 250 L C 0.142 177.104 176.870 0.154 0.000 1.113 250 L CA 0.918 55.776 54.840 0.031 0.000 0.849 250 L CB -0.343 41.654 42.059 -0.104 0.000 1.155 250 L HN 0.496 nan 8.230 nan 0.000 0.452 251 T N 1.916 116.593 114.554 0.204 0.000 2.906 251 T HA 0.554 4.907 4.350 0.004 0.000 0.295 251 T C -2.151 172.704 174.700 0.258 0.000 1.061 251 T CA -1.749 60.486 62.100 0.225 0.000 1.000 251 T CB 1.644 70.564 68.868 0.087 0.000 1.103 251 T HN 0.325 nan 8.240 nan 0.000 0.486 252 P HA 0.035 nan 4.420 nan 0.000 0.216 252 P C 0.617 177.851 177.300 -0.110 0.000 1.150 252 P CA 1.160 64.226 63.100 -0.056 0.000 0.843 252 P CB 0.147 31.696 31.700 -0.251 0.000 0.787 253 T N -4.050 110.390 114.554 -0.190 0.000 2.778 253 T HA 0.392 4.745 4.350 0.004 0.000 0.293 253 T C 0.146 174.571 174.700 -0.457 0.000 1.144 253 T CA -0.634 61.200 62.100 -0.444 0.000 1.010 253 T CB 0.122 68.811 68.868 -0.297 0.000 1.325 253 T HN -0.321 nan 8.240 nan 0.000 0.515 254 F N 0.953 120.734 119.950 -0.282 0.000 2.163 254 F HA 0.187 4.716 4.527 0.003 0.000 0.297 254 F C 2.709 178.431 175.800 -0.131 0.000 1.094 254 F CA 0.968 58.816 58.000 -0.253 0.000 1.290 254 F CB -0.843 37.985 39.000 -0.288 0.000 1.017 254 F HN 0.597 nan 8.300 nan 0.000 0.483 255 A N -0.050 122.816 122.820 0.078 0.000 2.121 255 A HA -0.136 4.186 4.320 0.004 0.000 0.218 255 A C 1.776 179.368 177.584 0.012 0.000 1.154 255 A CA 1.518 53.577 52.037 0.037 0.000 0.679 255 A CB -0.749 18.264 19.000 0.022 0.000 0.795 255 A HN 0.274 nan 8.150 nan 0.000 0.458 256 D N 0.497 120.893 120.400 -0.007 0.000 2.221 256 D HA -0.092 4.551 4.640 0.004 0.000 0.204 256 D C 2.064 178.375 176.300 0.019 0.000 0.982 256 D CA 1.248 55.246 54.000 -0.003 0.000 0.857 256 D CB -0.277 40.515 40.800 -0.014 0.000 0.934 256 D HN 0.483 nan 8.370 nan 0.000 0.475 257 A N 0.320 123.159 122.820 0.032 0.000 2.019 257 A HA 0.191 4.514 4.320 0.004 0.000 0.219 257 A C 1.688 179.295 177.584 0.038 0.000 1.164 257 A CA 2.036 54.101 52.037 0.046 0.000 0.644 257 A CB -0.356 18.681 19.000 0.063 0.000 0.805 257 A HN 0.386 nan 8.150 nan 0.000 0.449 258 G N -0.952 107.866 108.800 0.029 0.000 2.826 258 G HA2 -0.205 3.757 3.960 0.004 0.000 0.233 258 G HA3 -0.205 3.757 3.960 0.004 0.000 0.233 258 G C -0.230 174.683 174.900 0.021 0.000 1.296 258 G CA -0.092 45.022 45.100 0.023 0.000 1.001 258 G HN 0.595 nan 8.290 nan 0.000 0.576 259 E N 0.706 120.920 120.200 0.023 0.000 2.467 259 E HA 0.276 4.629 4.350 0.004 0.000 0.264 259 E C 0.621 177.232 176.600 0.018 0.000 1.020 259 E CA 0.156 56.568 56.400 0.020 0.000 0.945 259 E CB 0.653 30.367 29.700 0.023 0.000 0.942 259 E HN 0.436 nan 8.360 nan 0.000 0.449 260 I N 2.122 122.698 120.570 0.010 0.000 2.752 260 I HA -0.100 4.073 4.170 0.004 0.000 0.289 260 I C 1.505 177.628 176.117 0.009 0.000 1.197 260 I CA 1.377 62.678 61.300 0.002 0.000 1.432 260 I CB 0.057 38.054 38.000 -0.006 0.000 1.359 260 I HN 0.937 nan 8.210 nan 0.000 0.571 261 G N 4.307 113.111 108.800 0.007 0.000 2.254 261 G HA2 -0.243 3.720 3.960 0.004 0.000 0.225 261 G HA3 -0.243 3.720 3.960 0.004 0.000 0.225 261 G C 0.267 175.193 174.900 0.044 0.000 1.003 261 G CA -0.508 44.603 45.100 0.018 0.000 0.622 261 G HN 0.553 nan 8.290 nan 0.000 0.507 262 N N 1.429 120.159 118.700 0.050 0.000 2.479 262 N HA 0.360 5.102 4.740 0.004 0.000 0.257 262 N C 0.832 176.392 175.510 0.083 0.000 1.232 262 N CA -0.270 52.822 53.050 0.071 0.000 0.920 262 N CB 0.417 38.940 38.487 0.061 0.000 1.105 262 N HN 0.212 nan 8.380 nan 0.000 0.444 263 I N 1.279 121.914 120.570 0.110 0.000 2.668 263 I HA 0.017 4.189 4.170 0.004 0.000 0.285 263 I C 0.685 176.869 176.117 0.112 0.000 1.168 263 I CA -0.260 61.108 61.300 0.114 0.000 1.424 263 I CB -1.080 37.019 38.000 0.164 0.000 1.377 263 I HN 0.401 nan 8.210 nan 0.000 0.560 264 A N 8.390 131.290 122.820 0.134 0.000 2.303 264 A HA 0.747 5.069 4.320 0.004 0.000 0.320 264 A C -0.320 177.419 177.584 0.258 0.000 1.192 264 A CA -0.561 51.576 52.037 0.166 0.000 0.821 264 A CB 0.740 19.820 19.000 0.132 0.000 1.188 264 A HN 0.629 nan 8.150 nan 0.000 0.492 265 I N 3.434 124.125 120.570 0.201 0.000 2.354 265 I HA 0.542 4.715 4.170 0.004 0.000 0.292 265 I C -0.462 175.766 176.117 0.185 0.000 0.989 265 I CA -0.468 60.923 61.300 0.152 0.000 1.188 265 I CB 1.016 39.051 38.000 0.059 0.000 1.342 265 I HN 0.831 nan 8.210 nan 0.000 0.457 266 Y N 4.169 124.439 120.300 -0.049 0.000 2.705 266 Y HA 0.709 5.261 4.550 0.005 0.000 0.332 266 Y C -1.788 174.054 175.900 -0.097 0.000 1.221 266 Y CA -1.448 56.607 58.100 -0.075 0.000 1.059 266 Y CB 1.079 39.437 38.460 -0.170 0.000 1.298 266 Y HN 0.215 nan 8.280 nan 0.000 0.459 267 L N 3.447 124.646 121.223 -0.039 0.000 2.275 267 L HA 0.381 4.723 4.340 0.004 0.000 0.288 267 L C -0.457 176.385 176.870 -0.047 0.000 1.046 267 L CA -0.738 54.004 54.840 -0.163 0.000 0.805 267 L CB 1.134 43.121 42.059 -0.120 0.000 1.193 267 L HN 0.830 nan 8.230 nan 0.000 0.426 268 N N 0.474 119.045 118.700 -0.215 0.000 2.347 268 N HA 0.014 4.756 4.740 0.004 0.000 0.253 268 N C 0.893 176.359 175.510 -0.073 0.000 1.274 268 N CA -0.152 52.848 53.050 -0.083 0.000 0.941 268 N CB 0.521 38.742 38.487 -0.444 0.000 1.200 268 N HN 0.515 nan 8.380 nan 0.000 0.514 269 S N -1.113 114.596 115.700 0.016 0.000 2.537 269 S HA -0.049 4.423 4.470 0.004 0.000 0.240 269 S C 0.968 175.588 174.600 0.033 0.000 0.981 269 S CA 0.211 58.446 58.200 0.058 0.000 0.948 269 S CB -0.280 63.010 63.200 0.149 0.000 0.759 269 S HN 0.520 nan 8.310 nan 0.000 0.531 270 R N 0.350 120.805 120.500 -0.074 0.000 2.334 270 R HA 0.328 4.671 4.340 0.004 0.000 0.212 270 R C 1.608 177.917 176.300 0.016 0.000 0.897 270 R CA 0.613 56.715 56.100 0.004 0.000 1.056 270 R CB -0.577 29.685 30.300 -0.064 0.000 1.046 270 R HN 0.613 nan 8.270 nan 0.000 0.513 271 G N 0.458 109.177 108.800 -0.135 0.000 2.148 271 G HA2 -0.253 3.709 3.960 0.004 0.000 0.203 271 G HA3 -0.253 3.709 3.960 0.004 0.000 0.203 271 G C -0.521 174.007 174.900 -0.619 0.000 0.993 271 G CA -0.390 44.493 45.100 -0.361 0.000 0.661 271 G HN 0.259 nan 8.290 nan 0.000 0.518 272 Y N -0.828 119.266 120.300 -0.344 0.000 2.409 272 Y HA 0.646 5.198 4.550 0.004 0.000 0.339 272 Y C 0.583 176.258 175.900 -0.374 0.000 1.033 272 Y CA -1.256 56.658 58.100 -0.310 0.000 1.094 272 Y CB 1.610 39.912 38.460 -0.263 0.000 1.210 272 Y HN 0.161 nan 8.280 nan 0.000 0.456 273 L N 2.966 124.099 121.223 -0.150 0.000 2.628 273 L HA 0.115 4.458 4.340 0.004 0.000 0.274 273 L C -0.308 176.417 176.870 -0.242 0.000 1.209 273 L CA 0.996 55.708 54.840 -0.215 0.000 0.930 273 L CB -0.537 41.440 42.059 -0.136 0.000 1.183 273 L HN 0.622 nan 8.230 nan 0.000 0.492 274 S N 5.267 120.686 115.700 -0.468 0.000 2.667 274 S HA 0.743 5.215 4.470 0.004 0.000 0.292 274 S C -0.964 173.359 174.600 -0.463 0.000 1.126 274 S CA -0.621 57.294 58.200 -0.476 0.000 0.881 274 S CB 1.900 64.651 63.200 -0.748 0.000 1.132 274 S HN 0.678 nan 8.310 nan 0.000 0.492 275 I N 0.579 121.085 120.570 -0.107 0.000 2.722 275 I HA 0.795 4.967 4.170 0.004 0.000 0.295 275 I C -1.444 174.810 176.117 0.228 0.000 1.161 275 I CA -0.462 60.874 61.300 0.061 0.000 1.032 275 I CB 1.648 39.592 38.000 -0.094 0.000 1.244 275 I HN 0.856 nan 8.210 nan 0.000 0.421 276 A N 6.460 129.441 122.820 0.269 0.000 2.602 276 A HA 0.749 5.071 4.320 0.004 0.000 0.290 276 A C -1.428 176.211 177.584 0.091 0.000 1.114 276 A CA -0.791 51.379 52.037 0.222 0.000 0.683 276 A CB 1.803 21.076 19.000 0.454 0.000 1.281 276 A HN 0.728 nan 8.150 nan 0.000 0.416 277 R N 0.538 121.050 120.500 0.020 0.000 2.486 277 R HA 0.343 4.685 4.340 0.004 0.000 0.286 277 R C -0.549 175.745 176.300 -0.010 0.000 0.999 277 R CA -0.804 55.303 56.100 0.011 0.000 0.993 277 R CB 0.999 31.286 30.300 -0.021 0.000 1.084 277 R HN 0.721 nan 8.270 nan 0.000 0.487 278 N N 1.477 120.185 118.700 0.013 0.000 2.416 278 N HA 0.044 4.787 4.740 0.004 0.000 0.265 278 N C -0.174 175.290 175.510 -0.078 0.000 1.195 278 N CA 0.746 53.789 53.050 -0.011 0.000 0.943 278 N CB 0.589 39.097 38.487 0.034 0.000 1.115 278 N HN 0.749 nan 8.380 nan 0.000 0.481 279 A N 1.851 124.562 122.820 -0.182 0.000 2.783 279 A HA 0.046 4.368 4.320 0.004 0.000 0.292 279 A C 0.175 177.699 177.584 -0.099 0.000 1.495 279 A CA 1.251 53.188 52.037 -0.166 0.000 0.787 279 A CB -1.988 16.944 19.000 -0.113 0.000 1.017 279 A HN 1.212 nan 8.150 nan 0.000 0.516 280 A N -0.864 121.895 122.820 -0.102 0.000 2.587 280 A HA 0.816 5.139 4.320 0.004 0.000 0.293 280 A C 0.038 177.567 177.584 -0.091 0.000 1.087 280 A CA 0.300 52.297 52.037 -0.068 0.000 0.692 280 A CB 0.779 19.751 19.000 -0.046 0.000 1.291 280 A HN 1.238 nan 8.150 nan 0.000 0.407 281 S N 0.652 116.302 115.700 -0.084 0.000 2.523 281 S HA 0.309 4.781 4.470 0.004 0.000 0.275 281 S C 0.939 175.422 174.600 -0.194 0.000 1.281 281 S CA -0.399 57.703 58.200 -0.165 0.000 1.050 281 S CB 1.159 64.276 63.200 -0.139 0.000 0.937 281 S HN 0.823 nan 8.310 nan 0.000 0.492 282 L N 4.241 125.333 121.223 -0.219 0.000 2.145 282 L HA 0.271 4.613 4.340 0.004 0.000 0.201 282 L C 2.193 178.957 176.870 -0.177 0.000 1.075 282 L CA 1.707 56.443 54.840 -0.173 0.000 0.773 282 L CB -1.142 40.833 42.059 -0.141 0.000 0.936 282 L HN 0.735 nan 8.230 nan 0.000 0.451 283 A N -1.211 121.442 122.820 -0.279 0.000 1.929 283 A HA -0.162 4.161 4.320 0.004 0.000 0.216 283 A C 2.062 179.604 177.584 -0.070 0.000 1.176 283 A CA 1.549 53.476 52.037 -0.184 0.000 0.628 283 A CB -0.878 17.949 19.000 -0.288 0.000 0.816 283 A HN 0.522 nan 8.150 nan 0.000 0.444 284 Y N 0.027 120.276 120.300 -0.086 0.000 2.133 284 Y HA -0.022 4.531 4.550 0.004 0.000 0.287 284 Y C -0.089 175.719 175.900 -0.154 0.000 1.134 284 Y CA 0.982 58.992 58.100 -0.150 0.000 1.133 284 Y CB -2.162 36.223 38.460 -0.125 0.000 0.987 284 Y HN 0.274 nan 8.280 nan 0.000 0.502 285 P HA -0.162 nan 4.420 nan 0.000 0.218 285 P C 0.754 178.135 177.300 0.136 0.000 1.148 285 P CA 1.692 64.771 63.100 -0.036 0.000 0.822 285 P CB -0.169 31.355 31.700 -0.293 0.000 0.784 286 Y N -3.293 117.134 120.300 0.213 0.000 2.457 286 Y HA 0.183 4.736 4.550 0.004 0.000 0.263 286 Y C 0.407 176.485 175.900 0.295 0.000 1.164 286 Y CA -0.725 57.516 58.100 0.234 0.000 1.274 286 Y CB -1.566 37.016 38.460 0.203 0.000 1.097 286 Y HN 0.067 nan 8.280 nan 0.000 0.523 287 H N -0.957 118.250 119.070 0.228 0.000 2.770 287 H HA -0.164 4.395 4.556 0.004 0.000 0.309 287 H C -0.272 175.154 175.328 0.163 0.000 1.206 287 H CA 0.106 56.261 56.048 0.177 0.000 1.147 287 H CB -1.896 27.948 29.762 0.137 0.000 1.422 287 H HN 0.217 nan 8.280 nan 0.000 0.420 288 L N 0.287 121.641 121.223 0.219 0.000 2.417 288 L HA 0.270 4.613 4.340 0.004 0.000 0.268 288 L C 0.703 177.640 176.870 0.112 0.000 1.158 288 L CA 0.157 55.096 54.840 0.165 0.000 0.819 288 L CB 0.630 42.778 42.059 0.148 0.000 1.112 288 L HN 0.070 nan 8.230 nan 0.000 0.458 289 K N 1.988 122.443 120.400 0.091 0.000 2.469 289 K HA 0.268 4.590 4.320 0.004 0.000 0.254 289 K C -0.866 175.759 176.600 0.042 0.000 0.939 289 K CA -0.869 55.461 56.287 0.071 0.000 0.812 289 K CB 2.116 34.663 32.500 0.079 0.000 1.301 289 K HN 0.527 nan 8.250 nan 0.000 0.433 290 E N 0.021 120.236 120.200 0.025 0.000 2.502 290 E HA 0.094 4.447 4.350 0.004 0.000 0.261 290 E C 0.697 177.304 176.600 0.012 0.000 0.974 290 E CA 1.567 57.972 56.400 0.008 0.000 0.936 290 E CB 0.110 29.809 29.700 -0.003 0.000 0.926 290 E HN 0.741 nan 8.360 nan 0.000 0.459 291 G N 3.539 112.342 108.800 0.005 0.000 2.241 291 G HA2 -0.303 3.660 3.960 0.004 0.000 0.244 291 G HA3 -0.303 3.660 3.960 0.004 0.000 0.244 291 G C 0.340 175.250 174.900 0.017 0.000 0.998 291 G CA 0.232 45.334 45.100 0.005 0.000 0.621 291 G HN 0.531 nan 8.290 nan 0.000 0.519 292 M N 2.268 121.885 119.600 0.029 0.000 2.248 292 M HA 0.391 4.873 4.480 0.004 0.000 0.337 292 M C 1.428 177.749 176.300 0.035 0.000 1.121 292 M CA 0.508 55.831 55.300 0.038 0.000 1.155 292 M CB 0.830 33.464 32.600 0.056 0.000 1.514 292 M HN 0.580 nan 8.290 nan 0.000 0.452 293 S N 1.814 117.535 115.700 0.034 0.000 2.572 293 S HA 0.581 5.053 4.470 0.004 0.000 0.279 293 S C -0.346 174.280 174.600 0.043 0.000 1.341 293 S CA -0.869 57.350 58.200 0.032 0.000 1.043 293 S CB 0.893 64.109 63.200 0.026 0.000 0.887 293 S HN 0.764 nan 8.310 nan 0.000 0.516 294 A N 2.717 125.560 122.820 0.039 0.000 2.357 294 A HA 0.674 4.996 4.320 0.004 0.000 0.295 294 A C -0.149 177.457 177.584 0.036 0.000 1.121 294 A CA -0.931 51.133 52.037 0.046 0.000 0.742 294 A CB 0.998 20.024 19.000 0.043 0.000 1.181 294 A HN 0.959 nan 8.150 nan 0.000 0.454 295 R N 2.131 122.655 120.500 0.040 0.000 2.589 295 R HA 0.774 5.117 4.340 0.004 0.000 0.293 295 R C -1.997 174.321 176.300 0.031 0.000 0.963 295 R CA -0.385 55.732 56.100 0.028 0.000 0.905 295 R CB 1.891 32.204 30.300 0.023 0.000 1.144 295 R HN 0.611 nan 8.270 nan 0.000 0.459 296 V N 4.148 124.072 119.914 0.017 0.000 2.709 296 V HA 0.451 4.573 4.120 0.004 0.000 0.308 296 V C -1.361 174.736 176.094 0.004 0.000 1.062 296 V CA -0.401 61.907 62.300 0.013 0.000 0.901 296 V CB 2.029 33.852 31.823 -0.000 0.000 1.003 296 V HN 1.014 nan 8.190 nan 0.000 0.425 297 E N 5.524 125.728 120.200 0.006 0.000 2.317 297 E HA 0.808 5.161 4.350 0.004 0.000 0.270 297 E C -0.518 176.081 176.600 -0.001 0.000 0.885 297 E CA -0.895 55.505 56.400 0.000 0.000 0.760 297 E CB 2.462 32.164 29.700 0.003 0.000 1.227 297 E HN 0.789 nan 8.360 nan 0.000 0.434 298 A N 0.000 122.816 122.820 -0.007 0.000 2.254 298 A HA 0.000 4.322 4.320 0.004 0.000 0.244 298 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 298 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486