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 2v7u_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 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 0.000 176.305 176.300 0.008 0.000 0.893 8 R CA 0.000 56.106 56.100 0.010 0.000 0.921 8 R CB 0.000 30.313 30.300 0.022 0.000 0.687 9 P HA 0.295 nan 4.420 nan 0.000 0.271 9 P C -0.741 176.548 177.300 -0.019 0.000 1.216 9 P CA -0.060 63.027 63.100 -0.021 0.000 0.776 9 P CB 0.698 32.376 31.700 -0.037 0.000 0.881 10 I N 2.652 123.203 120.570 -0.032 0.000 2.433 10 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 10 I C 0.173 176.207 176.117 -0.138 0.000 1.001 10 I CA -0.926 60.354 61.300 -0.033 0.000 1.119 10 I CB 1.672 39.711 38.000 0.065 0.000 1.289 10 I HN 0.151 nan 8.210 nan 0.000 0.438 11 I N 5.394 125.879 120.570 -0.141 0.000 2.362 11 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 11 I C 0.149 176.181 176.117 -0.142 0.000 0.994 11 I CA -0.478 60.704 61.300 -0.197 0.000 1.158 11 I CB 1.730 39.611 38.000 -0.198 0.000 1.315 11 I HN 0.581 nan 8.210 nan 0.000 0.451 12 A N 6.901 129.559 122.820 -0.270 0.000 2.260 12 A HA 0.617 4.937 4.320 -0.000 0.000 0.314 12 A C -1.048 176.610 177.584 0.124 0.000 1.257 12 A CA -0.243 51.723 52.037 -0.118 0.000 0.871 12 A CB 0.431 19.175 19.000 -0.426 0.000 1.166 12 A HN 0.526 nan 8.150 nan 0.000 0.522 13 F N 4.343 124.307 119.950 0.023 0.000 2.449 13 F HA 0.626 5.153 4.527 -0.000 0.000 0.342 13 F C -0.532 175.289 175.800 0.036 0.000 1.127 13 F CA -1.704 56.346 58.000 0.083 0.000 0.975 13 F CB 1.708 40.795 39.000 0.146 0.000 1.146 13 F HN 0.476 nan 8.300 nan 0.000 0.444 14 M N 6.653 126.273 119.600 0.033 0.000 2.190 14 M HA 0.456 4.936 4.480 -0.000 0.000 0.312 14 M C -1.200 174.999 176.300 -0.168 0.000 0.990 14 M CA 0.008 55.189 55.300 -0.198 0.000 0.927 14 M CB 1.307 33.925 32.600 0.031 0.000 1.571 14 M HN 0.776 nan 8.290 nan 0.000 0.427 15 S N 2.715 118.260 115.700 -0.260 0.000 2.720 15 S HA 0.636 5.106 4.470 -0.000 0.000 0.287 15 S C -0.431 174.192 174.600 0.039 0.000 1.168 15 S CA -0.557 57.636 58.200 -0.012 0.000 0.832 15 S CB 1.755 64.946 63.200 -0.015 0.000 1.166 15 S HN 0.665 nan 8.310 nan 0.000 0.493 16 D N 0.066 120.505 120.400 0.064 0.000 2.463 16 D HA 0.199 4.839 4.640 -0.000 0.000 0.224 16 D C 1.045 177.340 176.300 -0.009 0.000 1.174 16 D CA -0.283 53.717 54.000 0.000 0.000 0.829 16 D CB -0.496 40.263 40.800 -0.070 0.000 0.993 16 D HN 0.465 nan 8.370 nan 0.000 0.497 17 L N -0.014 121.231 121.223 0.037 0.000 2.418 17 L HA 0.236 4.576 4.340 -0.000 0.000 0.218 17 L C 1.460 178.312 176.870 -0.029 0.000 1.125 17 L CA 0.540 55.383 54.840 0.004 0.000 0.835 17 L CB -0.618 41.465 42.059 0.040 0.000 0.953 17 L HN 0.354 nan 8.230 nan 0.000 0.454 18 G N 0.540 109.335 108.800 -0.008 0.000 2.750 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.228 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.228 18 G C 0.268 175.149 174.900 -0.032 0.000 1.367 18 G CA -0.076 45.013 45.100 -0.017 0.000 0.871 18 G HN 0.249 nan 8.290 nan 0.000 0.560 19 T N -4.173 110.364 114.554 -0.029 0.000 3.442 19 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 19 T C 1.287 175.971 174.700 -0.027 0.000 1.007 19 T CA 1.067 63.148 62.100 -0.033 0.000 0.962 19 T CB 0.104 68.962 68.868 -0.016 0.000 1.187 19 T HN 1.652 nan 8.240 nan 0.000 0.490 20 T N -1.426 113.110 114.554 -0.028 0.000 3.040 20 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 20 T C 0.322 175.013 174.700 -0.015 0.000 1.058 20 T CA 0.169 62.255 62.100 -0.024 0.000 0.988 20 T CB 0.051 68.901 68.868 -0.030 0.000 0.993 20 T HN 0.615 nan 8.240 nan 0.000 0.519 21 D N 0.660 121.054 120.400 -0.011 0.000 2.867 21 D HA 0.143 4.783 4.640 -0.000 0.000 0.308 21 D C -0.352 175.958 176.300 0.018 0.000 1.202 21 D CA -0.486 53.516 54.000 0.004 0.000 1.035 21 D CB 0.208 41.010 40.800 0.004 0.000 1.427 21 D HN 0.036 nan 8.370 nan 0.000 0.570 22 D N -0.652 119.771 120.400 0.039 0.000 2.328 22 D HA 0.014 4.654 4.640 -0.000 0.000 0.226 22 D C 0.841 177.205 176.300 0.106 0.000 1.066 22 D CA -0.033 54.003 54.000 0.059 0.000 0.861 22 D CB -0.006 40.829 40.800 0.058 0.000 0.912 22 D HN 0.178 nan 8.370 nan 0.000 0.521 23 S N 0.330 116.105 115.700 0.126 0.000 2.359 23 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 23 S C 2.199 176.967 174.600 0.279 0.000 1.039 23 S CA 1.246 59.606 58.200 0.266 0.000 1.042 23 S CB -0.396 62.908 63.200 0.174 0.000 0.915 23 S HN 0.237 nan 8.310 nan 0.000 0.439 24 V N 1.971 121.961 119.914 0.127 0.000 2.407 24 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 24 V C 2.622 178.806 176.094 0.150 0.000 1.055 24 V CA 1.628 63.994 62.300 0.111 0.000 1.049 24 V CB -1.245 30.426 31.823 -0.255 0.000 0.662 24 V HN 0.557 nan 8.190 nan 0.000 0.455 25 A N -0.759 122.119 122.820 0.097 0.000 1.933 25 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 25 A C 2.176 179.808 177.584 0.079 0.000 1.175 25 A CA 1.786 53.878 52.037 0.092 0.000 0.628 25 A CB -0.427 18.615 19.000 0.069 0.000 0.814 25 A HN 0.639 nan 8.150 nan 0.000 0.444 26 Q N -0.859 118.987 119.800 0.077 0.000 2.084 26 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 26 Q C 2.348 178.317 176.000 -0.052 0.000 0.978 26 Q CA 1.717 57.531 55.803 0.019 0.000 0.844 26 Q CB -0.525 28.228 28.738 0.026 0.000 0.898 26 Q HN 0.773 nan 8.270 nan 0.000 0.426 27 C N 0.949 120.224 119.300 -0.042 0.000 2.432 27 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 27 C C 2.476 177.364 174.990 -0.171 0.000 1.249 27 C CA 0.689 59.624 59.018 -0.138 0.000 1.725 27 C CB -0.708 26.993 27.740 -0.065 0.000 2.028 27 C HN 0.469 nan 8.230 nan 0.000 0.477 28 K N 0.617 120.981 120.400 -0.059 0.000 2.032 28 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 28 K C 2.278 178.900 176.600 0.038 0.000 1.048 28 K CA 1.693 57.954 56.287 -0.044 0.000 0.927 28 K CB -0.627 31.959 32.500 0.145 0.000 0.712 28 K HN 0.601 nan 8.250 nan 0.000 0.441 29 G N 1.647 110.501 108.800 0.090 0.000 2.476 29 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 29 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 29 G C 1.497 176.414 174.900 0.029 0.000 1.164 29 G CA 0.868 46.031 45.100 0.106 0.000 0.768 29 G HN 0.117 nan 8.290 nan 0.000 0.560 30 L N -0.350 120.834 121.223 -0.064 0.000 2.093 30 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 30 L C 3.105 179.868 176.870 -0.178 0.000 1.085 30 L CA 0.868 55.637 54.840 -0.118 0.000 0.755 30 L CB -0.329 41.639 42.059 -0.153 0.000 0.904 30 L HN 0.230 nan 8.230 nan 0.000 0.435 31 M N -1.441 118.005 119.600 -0.256 0.000 2.065 31 M HA -0.258 4.222 4.480 -0.000 0.000 0.259 31 M C 2.339 178.426 176.300 -0.355 0.000 1.069 31 M CA 2.076 57.152 55.300 -0.374 0.000 1.110 31 M CB -0.536 31.751 32.600 -0.521 0.000 1.328 31 M HN 0.111 nan 8.290 nan 0.000 0.405 32 Y N -0.173 120.066 120.300 -0.102 0.000 2.293 32 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 32 Y C 2.781 178.632 175.900 -0.082 0.000 1.137 32 Y CA 1.285 59.339 58.100 -0.077 0.000 1.202 32 Y CB -0.942 37.487 38.460 -0.052 0.000 0.990 32 Y HN 0.220 nan 8.280 nan 0.000 0.537 33 S N 0.171 115.895 115.700 0.040 0.000 2.359 33 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 33 S C 2.035 176.595 174.600 -0.067 0.000 1.035 33 S CA 1.701 59.893 58.200 -0.013 0.000 1.018 33 S CB -0.498 62.681 63.200 -0.036 0.000 0.876 33 S HN 0.380 nan 8.310 nan 0.000 0.448 34 I N -0.441 120.039 120.570 -0.151 0.000 2.406 34 I HA 0.003 4.173 4.170 -0.000 0.000 0.249 34 I C 1.015 177.016 176.117 -0.193 0.000 1.122 34 I CA 0.556 61.704 61.300 -0.253 0.000 1.431 34 I CB 0.150 37.848 38.000 -0.504 0.000 1.087 34 I HN 0.279 nan 8.210 nan 0.000 0.424 35 C N 3.033 122.239 119.300 -0.157 0.000 3.003 35 C HA 0.376 4.836 4.460 -0.000 0.000 0.241 35 C C -1.156 173.816 174.990 -0.029 0.000 1.224 35 C CA -1.759 57.197 59.018 -0.103 0.000 1.560 35 C CB -0.273 27.383 27.740 -0.140 0.000 1.768 35 C HN 0.149 nan 8.230 nan 0.000 0.440 36 P HA -0.152 nan 4.420 nan 0.000 0.217 36 P C 0.781 178.140 177.300 0.098 0.000 1.148 36 P CA 1.749 64.894 63.100 0.075 0.000 0.828 36 P CB 0.065 31.787 31.700 0.037 0.000 0.783 37 D N -1.022 119.410 120.400 0.053 0.000 2.328 37 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 37 D C 0.689 177.026 176.300 0.063 0.000 1.066 37 D CA -0.377 53.656 54.000 0.053 0.000 0.861 37 D CB -0.933 39.883 40.800 0.025 0.000 0.912 37 D HN 0.006 nan 8.370 nan 0.000 0.521 38 V N 0.481 120.429 119.914 0.057 0.000 2.843 38 V HA 0.168 4.288 4.120 -0.000 0.000 0.305 38 V C 0.107 176.255 176.094 0.089 0.000 1.065 38 V CA 0.242 62.542 62.300 0.000 0.000 1.116 38 V CB 1.351 33.086 31.823 -0.147 0.000 0.968 38 V HN 0.216 nan 8.190 nan 0.000 0.487 39 T N 5.661 120.247 114.554 0.054 0.000 2.770 39 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 39 T C -0.521 174.207 174.700 0.047 0.000 0.988 39 T CA -0.268 61.897 62.100 0.108 0.000 0.957 39 T CB 1.234 70.166 68.868 0.106 0.000 0.930 39 T HN 0.476 nan 8.240 nan 0.000 0.443 40 V N 4.626 124.579 119.914 0.064 0.000 2.383 40 V HA 0.367 4.487 4.120 -0.000 0.000 0.275 40 V C 0.101 176.287 176.094 0.152 0.000 1.036 40 V CA -0.673 61.651 62.300 0.039 0.000 0.889 40 V CB 1.325 33.125 31.823 -0.037 0.000 0.985 40 V HN 0.652 nan 8.190 nan 0.000 0.459 41 V N 4.312 124.329 119.914 0.172 0.000 2.370 41 V HA 0.341 4.461 4.120 -0.000 0.000 0.283 41 V C -0.082 176.157 176.094 0.241 0.000 1.023 41 V CA -0.789 61.649 62.300 0.229 0.000 0.857 41 V CB 1.645 33.673 31.823 0.341 0.000 0.985 41 V HN 0.799 nan 8.190 nan 0.000 0.443 42 D N 3.568 124.106 120.400 0.229 0.000 2.348 42 D HA 0.198 4.838 4.640 -0.000 0.000 0.253 42 D C 0.779 177.128 176.300 0.082 0.000 1.161 42 D CA 0.011 54.128 54.000 0.195 0.000 0.876 42 D CB 2.492 43.424 40.800 0.221 0.000 1.160 42 D HN 0.239 nan 8.370 nan 0.000 0.459 43 V N 1.700 121.595 119.914 -0.030 0.000 2.278 43 V HA -0.007 4.112 4.120 -0.000 0.000 0.238 43 V C 0.970 176.950 176.094 -0.190 0.000 1.039 43 V CA 0.773 63.051 62.300 -0.037 0.000 1.017 43 V CB 0.308 32.136 31.823 0.007 0.000 0.657 43 V HN 0.772 nan 8.190 nan 0.000 0.462 44 C N -1.427 117.620 119.300 -0.421 0.000 3.302 44 C HA 0.504 4.964 4.460 -0.000 0.000 0.347 44 C C -0.213 174.342 174.990 -0.725 0.000 1.218 44 C CA -0.552 58.191 59.018 -0.458 0.000 1.234 44 C CB 0.858 28.337 27.740 -0.435 0.000 1.551 44 C HN 0.610 nan 8.230 nan 0.000 0.501 45 H N 2.114 121.095 119.070 -0.148 0.000 3.052 45 H HA 0.164 4.720 4.556 -0.000 0.000 0.257 45 H C 1.312 176.575 175.328 -0.107 0.000 1.193 45 H CA 0.885 56.844 56.048 -0.147 0.000 1.072 45 H CB 0.553 30.219 29.762 -0.160 0.000 1.685 45 H HN 0.733 nan 8.280 nan 0.000 0.630 46 S N 0.188 115.858 115.700 -0.051 0.000 2.539 46 S HA 0.073 4.543 4.470 -0.000 0.000 0.221 46 S C 1.052 175.643 174.600 -0.014 0.000 0.987 46 S CA -0.604 57.566 58.200 -0.050 0.000 0.929 46 S CB -0.191 62.956 63.200 -0.089 0.000 0.832 46 S HN 0.308 nan 8.310 nan 0.000 0.492 47 M N 1.552 121.185 119.600 0.055 0.000 2.252 47 M HA 0.217 4.697 4.480 -0.000 0.000 0.329 47 M C -0.325 175.961 176.300 -0.024 0.000 1.101 47 M CA 0.280 55.667 55.300 0.144 0.000 1.117 47 M CB -0.622 32.103 32.600 0.208 0.000 1.563 47 M HN -0.102 nan 8.290 nan 0.000 0.445 48 T N 4.282 118.811 114.554 -0.042 0.000 2.778 48 T HA 0.130 4.480 4.350 -0.000 0.000 0.282 48 T C -2.236 172.307 174.700 -0.262 0.000 0.983 48 T CA -0.359 61.655 62.100 -0.144 0.000 1.193 48 T CB -0.666 68.143 68.868 -0.098 0.000 0.938 48 T HN 0.527 nan 8.240 nan 0.000 0.523 49 P HA -0.078 nan 4.420 nan 0.000 0.264 49 P C 0.340 177.144 177.300 -0.827 0.000 1.183 49 P CA 0.204 62.740 63.100 -0.941 0.000 0.763 49 P CB 0.137 30.808 31.700 -1.715 0.000 0.807 50 W N -0.113 121.199 121.300 0.019 0.000 1.828 50 W HA -0.170 4.490 4.660 -0.000 0.000 0.253 50 W C -0.002 176.505 176.519 -0.019 0.000 1.019 50 W CA 0.323 57.672 57.345 0.008 0.000 0.447 50 W CB -2.277 27.188 29.460 0.008 0.000 2.033 50 W HN 0.355 nan 8.180 nan 0.000 1.268 51 D N 2.097 122.528 120.400 0.050 0.000 2.483 51 D HA 0.344 4.984 4.640 -0.000 0.000 0.220 51 D C 1.423 177.682 176.300 -0.068 0.000 1.173 51 D CA 0.704 54.690 54.000 -0.023 0.000 0.964 51 D CB 0.642 41.398 40.800 -0.073 0.000 1.046 51 D HN -0.014 nan 8.370 nan 0.000 0.517 52 V N 1.864 121.746 119.914 -0.055 0.000 2.427 52 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 52 V C 1.729 177.729 176.094 -0.156 0.000 1.051 52 V CA 1.218 63.500 62.300 -0.030 0.000 1.048 52 V CB -0.611 31.270 31.823 0.096 0.000 0.666 52 V HN 0.197 nan 8.190 nan 0.000 0.456 53 E N 0.937 120.853 120.200 -0.473 0.000 2.077 53 E HA -0.191 4.158 4.350 -0.000 0.000 0.193 53 E C 2.217 178.617 176.600 -0.334 0.000 0.989 53 E CA 1.755 57.757 56.400 -0.663 0.000 0.800 53 E CB -0.354 28.905 29.700 -0.734 0.000 0.746 53 E HN 0.857 nan 8.360 nan 0.000 0.452 54 E N 0.031 120.048 120.200 -0.306 0.000 2.047 54 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 54 E C 2.226 178.488 176.600 -0.563 0.000 0.987 54 E CA 1.126 57.279 56.400 -0.412 0.000 0.799 54 E CB -0.339 29.168 29.700 -0.323 0.000 0.752 54 E HN 0.303 nan 8.360 nan 0.000 0.449 55 G N 0.850 109.480 108.800 -0.284 0.000 2.469 55 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 55 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 55 G C 1.655 176.520 174.900 -0.057 0.000 1.150 55 G CA 1.160 46.189 45.100 -0.118 0.000 0.763 55 G HN 0.433 nan 8.290 nan 0.000 0.561 56 A N 0.515 123.324 122.820 -0.018 0.000 1.908 56 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 56 A C 2.364 179.968 177.584 0.033 0.000 1.181 56 A CA 1.895 53.979 52.037 0.078 0.000 0.627 56 A CB -0.454 18.701 19.000 0.259 0.000 0.818 56 A HN 0.352 nan 8.150 nan 0.000 0.445 57 R N -1.815 118.631 120.500 -0.089 0.000 2.120 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 57 R C 1.488 177.861 176.300 0.122 0.000 1.123 57 R CA 1.585 57.656 56.100 -0.049 0.000 0.975 57 R CB -0.311 29.875 30.300 -0.191 0.000 0.866 57 R HN 0.640 nan 8.270 nan 0.000 0.446 58 Y N -0.386 119.968 120.300 0.091 0.000 2.561 58 Y HA 0.008 4.557 4.550 -0.000 0.000 0.291 58 Y C 1.726 177.678 175.900 0.087 0.000 1.141 58 Y CA 0.166 58.316 58.100 0.083 0.000 1.303 58 Y CB -0.109 38.375 38.460 0.039 0.000 1.015 58 Y HN 0.211 nan 8.280 nan 0.000 0.547 59 I N -5.528 115.177 120.570 0.226 0.000 4.471 59 I HA 0.149 4.319 4.170 -0.000 0.000 0.326 59 I C 1.707 177.903 176.117 0.132 0.000 1.300 59 I CA 0.303 61.705 61.300 0.170 0.000 1.237 59 I CB -0.396 37.742 38.000 0.229 0.000 1.195 59 I HN -0.186 nan 8.210 nan 0.000 0.427 60 V N 2.538 122.535 119.914 0.139 0.000 2.515 60 V HA -0.183 3.936 4.120 -0.000 0.000 0.250 60 V C 1.675 177.925 176.094 0.261 0.000 1.058 60 V CA 2.476 64.871 62.300 0.158 0.000 1.064 60 V CB -0.503 31.392 31.823 0.119 0.000 0.675 60 V HN 0.450 nan 8.190 nan 0.000 0.461 61 D N -0.623 119.920 120.400 0.238 0.000 2.340 61 D HA 0.089 4.729 4.640 -0.000 0.000 0.220 61 D C 1.932 178.463 176.300 0.384 0.000 1.039 61 D CA 0.367 54.551 54.000 0.306 0.000 0.866 61 D CB 0.277 41.274 40.800 0.329 0.000 0.913 61 D HN 0.431 nan 8.370 nan 0.000 0.523 62 L N 0.893 122.247 121.223 0.218 0.000 2.056 62 L HA -0.067 4.272 4.340 -0.000 0.000 0.207 62 L C -0.439 176.601 176.870 0.282 0.000 1.078 62 L CA 1.127 56.122 54.840 0.258 0.000 0.749 62 L CB -1.638 40.310 42.059 -0.186 0.000 0.901 62 L HN -0.016 nan 8.230 nan 0.000 0.433 63 P HA -0.220 nan 4.420 nan 0.000 0.216 63 P C 1.275 178.519 177.300 -0.093 0.000 1.153 63 P CA 1.490 64.358 63.100 -0.387 0.000 0.858 63 P CB -0.190 31.089 31.700 -0.702 0.000 0.789 64 R N -1.255 119.274 120.500 0.048 0.000 2.193 64 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 64 R C 1.563 177.873 176.300 0.017 0.000 1.110 64 R CA 1.372 57.522 56.100 0.082 0.000 0.988 64 R CB -1.411 28.877 30.300 -0.021 0.000 0.871 64 R HN 0.153 nan 8.270 nan 0.000 0.458 65 F N 0.137 120.277 119.950 0.317 0.000 2.615 65 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 65 F C 0.525 176.402 175.800 0.128 0.000 1.124 65 F CA 0.143 58.273 58.000 0.217 0.000 1.451 65 F CB 0.032 39.116 39.000 0.140 0.000 1.103 65 F HN -0.160 nan 8.300 nan 0.000 0.569 66 F N 0.191 120.392 119.950 0.417 0.000 2.470 66 F HA 0.438 4.965 4.527 -0.000 0.000 0.329 66 F C -2.024 174.012 175.800 0.394 0.000 1.072 66 F CA -2.960 55.269 58.000 0.382 0.000 0.989 66 F CB 0.474 39.700 39.000 0.377 0.000 1.193 66 F HN -0.388 nan 8.300 nan 0.000 0.481 67 P HA 0.016 nan 4.420 nan 0.000 0.266 67 P C -0.933 176.520 177.300 0.254 0.000 1.195 67 P CA -0.087 63.166 63.100 0.256 0.000 0.768 67 P CB 0.363 32.148 31.700 0.141 0.000 0.838 68 E N 1.171 121.407 120.200 0.060 0.000 2.442 68 E HA 0.210 4.560 4.350 -0.000 0.000 0.262 68 E C 1.235 177.713 176.600 -0.202 0.000 1.004 68 E CA 1.017 57.268 56.400 -0.247 0.000 0.928 68 E CB -0.240 29.348 29.700 -0.187 0.000 0.937 68 E HN 0.790 nan 8.360 nan 0.000 0.446 69 G N 2.700 111.305 108.800 -0.325 0.000 2.194 69 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 69 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 69 G C 0.443 175.272 174.900 -0.120 0.000 0.987 69 G CA 0.116 45.115 45.100 -0.167 0.000 0.635 69 G HN 0.532 nan 8.290 nan 0.000 0.520 70 T N 1.110 115.615 114.554 -0.082 0.000 2.928 70 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 70 T C 0.524 175.012 174.700 -0.353 0.000 1.035 70 T CA 0.334 62.318 62.100 -0.193 0.000 1.145 70 T CB 2.033 70.769 68.868 -0.220 0.000 0.963 70 T HN 0.498 nan 8.240 nan 0.000 0.545 71 V N 4.564 124.218 119.914 -0.433 0.000 2.398 71 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 71 V C -0.458 175.282 176.094 -0.589 0.000 1.026 71 V CA -0.741 61.339 62.300 -0.367 0.000 0.868 71 V CB 0.667 32.386 31.823 -0.174 0.000 0.982 71 V HN 0.717 nan 8.190 nan 0.000 0.443 72 F N 3.454 123.219 119.950 -0.309 0.000 2.371 72 F HA 0.628 5.155 4.527 -0.000 0.000 0.363 72 F C 0.711 176.434 175.800 -0.127 0.000 1.122 72 F CA -0.457 57.314 58.000 -0.381 0.000 1.129 72 F CB 1.144 39.578 39.000 -0.943 0.000 1.173 72 F HN 0.519 nan 8.300 nan 0.000 0.489 73 A N 2.860 125.755 122.820 0.125 0.000 2.294 73 A HA 0.625 4.945 4.320 -0.000 0.000 0.316 73 A C -0.044 177.763 177.584 0.372 0.000 1.359 73 A CA -0.418 51.742 52.037 0.206 0.000 0.956 73 A CB -0.147 18.903 19.000 0.083 0.000 1.155 73 A HN 0.697 nan 8.150 nan 0.000 0.544 74 T N -0.444 114.305 114.554 0.325 0.000 2.881 74 T HA 0.681 5.031 4.350 -0.000 0.000 0.291 74 T C -0.613 174.244 174.700 0.261 0.000 0.990 74 T CA -0.456 61.822 62.100 0.296 0.000 0.976 74 T CB 1.487 70.531 68.868 0.293 0.000 0.970 74 T HN 0.868 nan 8.240 nan 0.000 0.438 75 T N 1.554 116.261 114.554 0.256 0.000 3.071 75 T HA 0.612 4.962 4.350 -0.000 0.000 0.311 75 T C -1.292 173.533 174.700 0.209 0.000 1.042 75 T CA -0.343 61.908 62.100 0.252 0.000 1.028 75 T CB 1.934 71.052 68.868 0.416 0.000 1.068 75 T HN 0.937 nan 8.240 nan 0.000 0.451 76 T N 4.165 118.814 114.554 0.159 0.000 2.879 76 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 76 T C -1.547 173.287 174.700 0.224 0.000 0.993 76 T CA -0.380 61.838 62.100 0.197 0.000 0.975 76 T CB 1.010 69.957 68.868 0.132 0.000 0.981 76 T HN 0.686 nan 8.240 nan 0.000 0.439 77 Y N 6.591 127.049 120.300 0.264 0.000 2.480 77 Y HA 0.308 4.858 4.550 -0.000 0.000 0.356 77 Y C -1.539 174.476 175.900 0.191 0.000 0.922 77 Y CA -2.087 56.155 58.100 0.236 0.000 1.146 77 Y CB 1.498 40.117 38.460 0.266 0.000 1.185 77 Y HN 0.580 nan 8.280 nan 0.000 0.624 78 P HA -0.138 nan 4.420 nan 0.000 0.225 78 P C 0.929 178.250 177.300 0.034 0.000 1.148 78 P CA 1.100 64.253 63.100 0.088 0.000 0.779 78 P CB 0.331 31.966 31.700 -0.108 0.000 0.780 79 A N -0.296 122.618 122.820 0.156 0.000 2.327 79 A HA 0.115 4.435 4.320 -0.000 0.000 0.228 79 A C 1.033 178.635 177.584 0.030 0.000 1.275 79 A CA 0.002 52.104 52.037 0.107 0.000 0.875 79 A CB -1.322 17.767 19.000 0.149 0.000 0.925 79 A HN 0.162 nan 8.150 nan 0.000 0.493 80 T N -0.310 114.217 114.554 -0.044 0.000 2.933 80 T HA 0.341 4.691 4.350 -0.000 0.000 0.306 80 T C 1.470 175.671 174.700 -0.831 0.000 1.045 80 T CA 1.708 63.439 62.100 -0.614 0.000 1.143 80 T CB 0.011 68.706 68.868 -0.290 0.000 1.003 80 T HN 1.678 nan 8.240 nan 0.000 0.540 81 G N 3.107 110.866 108.800 -1.734 0.000 2.176 81 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.253 81 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.253 81 G C 0.363 175.067 174.900 -0.328 0.000 0.979 81 G CA 0.808 45.435 45.100 -0.790 0.000 0.641 81 G HN 1.328 nan 8.290 nan 0.000 0.530 82 T N -2.860 111.525 114.554 -0.282 0.000 2.880 82 T HA 0.587 4.936 4.350 -0.000 0.000 0.279 82 T C 1.801 176.582 174.700 0.134 0.000 0.990 82 T CA 1.043 63.129 62.100 -0.025 0.000 0.938 82 T CB 1.097 69.965 68.868 -0.001 0.000 1.206 82 T HN 0.891 nan 8.240 nan 0.000 0.573 83 T N -2.294 112.330 114.554 0.117 0.000 3.113 83 T HA 0.071 4.421 4.350 -0.000 0.000 0.263 83 T C 1.105 175.904 174.700 0.166 0.000 1.143 83 T CA 0.608 62.788 62.100 0.133 0.000 1.090 83 T CB -0.818 68.100 68.868 0.084 0.000 0.922 83 T HN 0.750 nan 8.240 nan 0.000 0.521 84 T N 2.426 117.104 114.554 0.205 0.000 2.937 84 T HA 0.228 4.578 4.350 -0.000 0.000 0.316 84 T C -0.126 174.741 174.700 0.278 0.000 1.079 84 T CA -0.197 62.044 62.100 0.234 0.000 1.131 84 T CB 0.097 69.131 68.868 0.277 0.000 1.000 84 T HN 0.202 nan 8.240 nan 0.000 0.549 85 R N 2.879 123.503 120.500 0.207 0.000 2.750 85 R HA 0.465 4.805 4.340 -0.000 0.000 0.281 85 R C -0.001 176.413 176.300 0.191 0.000 0.972 85 R CA -0.699 55.502 56.100 0.169 0.000 0.912 85 R CB 1.795 32.148 30.300 0.090 0.000 1.187 85 R HN 0.674 nan 8.270 nan 0.000 0.464 86 S N 0.175 116.000 115.700 0.208 0.000 2.589 86 S HA 0.150 4.620 4.470 -0.000 0.000 0.265 86 S C -0.124 174.538 174.600 0.103 0.000 1.342 86 S CA -0.480 57.828 58.200 0.180 0.000 1.005 86 S CB 0.931 64.257 63.200 0.210 0.000 0.909 86 S HN 0.365 nan 8.310 nan 0.000 0.555 87 V N 1.082 121.041 119.914 0.074 0.000 2.513 87 V HA 0.808 4.928 4.120 -0.000 0.000 0.299 87 V C -0.481 175.661 176.094 0.081 0.000 1.035 87 V CA -0.625 61.705 62.300 0.050 0.000 0.889 87 V CB 1.193 33.003 31.823 -0.021 0.000 0.988 87 V HN 0.951 nan 8.190 nan 0.000 0.440 88 A N 6.457 129.344 122.820 0.113 0.000 2.319 88 A HA 0.822 5.142 4.320 -0.000 0.000 0.310 88 A C -0.694 176.990 177.584 0.166 0.000 1.152 88 A CA -0.199 51.932 52.037 0.157 0.000 0.783 88 A CB 1.457 20.565 19.000 0.179 0.000 1.184 88 A HN 1.883 nan 8.150 nan 0.000 0.474 89 V N 0.362 120.368 119.914 0.154 0.000 2.735 89 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 89 V C -0.240 175.994 176.094 0.233 0.000 1.061 89 V CA -1.043 61.333 62.300 0.127 0.000 0.913 89 V CB 1.666 33.461 31.823 -0.047 0.000 1.005 89 V HN 0.950 nan 8.190 nan 0.000 0.428 90 R N 4.394 125.044 120.500 0.250 0.000 2.207 90 R HA 0.629 4.969 4.340 -0.000 0.000 0.334 90 R C 0.005 176.477 176.300 0.287 0.000 1.013 90 R CA -0.653 55.606 56.100 0.265 0.000 0.858 90 R CB 0.999 31.434 30.300 0.227 0.000 1.094 90 R HN 0.976 nan 8.270 nan 0.000 0.457 91 I N 1.017 121.779 120.570 0.320 0.000 2.945 91 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 91 I C 0.825 177.107 176.117 0.275 0.000 1.093 91 I CA -0.543 60.939 61.300 0.304 0.000 1.336 91 I CB 1.124 39.289 38.000 0.274 0.000 1.435 91 I HN 0.650 nan 8.210 nan 0.000 0.593 92 K N 1.888 122.435 120.400 0.245 0.000 2.065 92 K HA 0.132 4.452 4.320 -0.000 0.000 0.211 92 K C 0.488 177.232 176.600 0.240 0.000 1.025 92 K CA 0.345 56.749 56.287 0.196 0.000 0.948 92 K CB 0.077 32.650 32.500 0.121 0.000 0.798 92 K HN 0.716 nan 8.250 nan 0.000 0.450 93 Q N 0.160 120.111 119.800 0.252 0.000 2.279 93 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 93 Q C 0.382 176.638 176.000 0.426 0.000 0.937 93 Q CA -0.246 55.728 55.803 0.285 0.000 0.933 93 Q CB 1.762 30.610 28.738 0.183 0.000 1.189 93 Q HN 0.460 nan 8.270 nan 0.000 0.417 94 A N 3.483 126.582 122.820 0.465 0.000 1.933 94 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 94 A C 0.707 178.549 177.584 0.430 0.000 1.175 94 A CA 1.076 53.406 52.037 0.487 0.000 0.628 94 A CB -0.397 18.977 19.000 0.623 0.000 0.814 94 A HN 1.120 nan 8.150 nan 0.000 0.444 95 A N -1.575 121.392 122.820 0.245 0.000 2.435 95 A HA -0.037 4.283 4.320 -0.000 0.000 0.686 95 A C -0.097 177.317 177.584 -0.283 0.000 0.138 95 A CA 0.493 52.492 52.037 -0.062 0.000 0.026 95 A CB -1.468 17.450 19.000 -0.136 0.000 3.973 95 A HN 0.558 nan 8.150 nan 0.000 0.548 96 K N 0.716 120.772 120.400 -0.572 0.000 2.180 96 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 96 K C 0.938 177.358 176.600 -0.300 0.000 1.014 96 K CA 0.475 56.387 56.287 -0.624 0.000 0.913 96 K CB 0.838 32.892 32.500 -0.743 0.000 1.008 96 K HN 1.450 nan 8.250 nan 0.000 0.490 97 G N -1.202 107.466 108.800 -0.220 0.000 2.782 97 G HA2 0.637 4.597 3.960 -0.000 0.000 0.304 97 G HA3 0.637 4.597 3.960 -0.000 0.000 0.304 97 G C -0.658 174.208 174.900 -0.056 0.000 1.315 97 G CA -0.281 44.765 45.100 -0.090 0.000 0.791 97 G HN 0.833 nan 8.290 nan 0.000 0.519 98 G N -2.196 106.607 108.800 0.005 0.000 2.661 98 G HA2 0.385 4.345 3.960 -0.000 0.000 0.685 98 G HA3 0.385 4.345 3.960 -0.000 0.000 0.685 98 G C 1.088 175.954 174.900 -0.056 0.000 1.298 98 G CA 0.713 45.818 45.100 0.007 0.000 0.855 98 G HN 2.030 nan 8.290 nan 0.000 0.560 99 A N -0.310 122.480 122.820 -0.050 0.000 1.948 99 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 99 A C 2.386 179.925 177.584 -0.075 0.000 1.177 99 A CA 2.462 54.454 52.037 -0.074 0.000 0.636 99 A CB -0.250 18.745 19.000 -0.008 0.000 0.815 99 A HN 0.735 nan 8.150 nan 0.000 0.449 100 R N -2.345 118.121 120.500 -0.056 0.000 2.175 100 R HA 0.290 4.630 4.340 -0.000 0.000 0.202 100 R C 0.600 176.850 176.300 -0.083 0.000 1.018 100 R CA 0.574 56.642 56.100 -0.054 0.000 1.029 100 R CB 0.228 30.500 30.300 -0.046 0.000 0.959 100 R HN 0.740 nan 8.270 nan 0.000 0.480 101 G N 2.441 111.180 108.800 -0.101 0.000 2.963 101 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.262 101 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.262 101 G C -0.676 174.113 174.900 -0.185 0.000 1.043 101 G CA -0.078 44.937 45.100 -0.142 0.000 1.223 101 G HN 0.337 nan 8.290 nan 0.000 0.574 102 Q N -0.370 119.305 119.800 -0.208 0.000 2.501 102 Q HA 0.705 5.045 4.340 -0.000 0.000 0.288 102 Q C -0.392 175.444 176.000 -0.273 0.000 1.051 102 Q CA -1.540 54.131 55.803 -0.219 0.000 0.788 102 Q CB 1.563 30.251 28.738 -0.083 0.000 1.469 102 Q HN 0.368 nan 8.270 nan 0.000 0.416 103 W N 0.645 121.901 121.300 -0.073 0.000 2.158 103 W HA 0.497 5.157 4.660 -0.000 0.000 0.339 103 W C 0.365 176.779 176.519 -0.175 0.000 1.294 103 W CA -0.205 57.076 57.345 -0.106 0.000 1.231 103 W CB 0.735 30.160 29.460 -0.058 0.000 1.143 103 W HN 0.714 nan 8.180 nan 0.000 0.571 104 A N 2.271 125.101 122.820 0.017 0.000 2.302 104 A HA 0.858 5.178 4.320 -0.000 0.000 0.285 104 A C 0.423 177.827 177.584 -0.300 0.000 1.105 104 A CA 0.388 52.347 52.037 -0.130 0.000 0.816 104 A CB 0.386 19.178 19.000 -0.347 0.000 1.067 104 A HN 1.349 nan 8.150 nan 0.000 0.489 105 G N -0.304 108.291 108.800 -0.342 0.000 2.408 105 G HA2 0.414 4.374 3.960 -0.000 0.000 0.682 105 G HA3 0.414 4.374 3.960 -0.000 0.000 0.682 105 G C -0.094 174.472 174.900 -0.557 0.000 1.303 105 G CA -0.151 44.464 45.100 -0.808 0.000 0.966 105 G HN 2.026 nan 8.290 nan 0.000 0.560 106 S N -0.091 115.326 115.700 -0.471 0.000 2.608 106 S HA 0.722 5.192 4.470 -0.000 0.000 0.261 106 S C 1.742 176.268 174.600 -0.122 0.000 1.314 106 S CA 1.004 59.119 58.200 -0.142 0.000 0.992 106 S CB 1.025 64.256 63.200 0.052 0.000 0.935 106 S HN 2.881 nan 8.310 nan 0.000 0.564 107 G N 1.288 110.073 108.800 -0.025 0.000 2.583 107 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.292 107 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.292 107 G C 0.854 175.741 174.900 -0.022 0.000 1.203 107 G CA 0.669 45.770 45.100 0.002 0.000 0.987 107 G HN 1.934 nan 8.290 nan 0.000 0.554 108 A N 0.695 123.515 122.820 0.001 0.000 2.251 108 A HA 0.627 4.947 4.320 -0.000 0.000 0.209 108 A C 1.957 179.549 177.584 0.013 0.000 1.187 108 A CA 1.734 53.782 52.037 0.018 0.000 0.823 108 A CB -0.910 18.118 19.000 0.047 0.000 0.846 108 A HN 2.890 nan 8.150 nan 0.000 0.486 109 G N -1.512 107.223 108.800 -0.109 0.000 2.661 109 G HA2 0.060 4.020 3.960 -0.000 0.000 0.685 109 G HA3 0.060 4.020 3.960 -0.000 0.000 0.685 109 G C -0.750 174.060 174.900 -0.151 0.000 1.298 109 G CA -0.652 44.310 45.100 -0.230 0.000 0.855 109 G HN 0.444 nan 8.290 nan 0.000 0.560 110 F N 1.416 121.371 119.950 0.008 0.000 2.361 110 F HA 0.462 4.989 4.527 -0.000 0.000 0.364 110 F C 0.903 176.471 175.800 -0.388 0.000 1.117 110 F CA -1.293 56.634 58.000 -0.121 0.000 1.071 110 F CB 1.372 40.350 39.000 -0.036 0.000 1.188 110 F HN 0.446 nan 8.300 nan 0.000 0.464 111 E N 3.819 123.681 120.200 -0.562 0.000 2.384 111 E HA 0.215 4.565 4.350 -0.000 0.000 0.266 111 E C -0.072 176.098 176.600 -0.716 0.000 1.012 111 E CA -0.325 55.263 56.400 -1.354 0.000 0.901 111 E CB 0.913 30.012 29.700 -1.002 0.000 0.967 111 E HN 0.347 nan 8.360 nan 0.000 0.435 112 R N 1.108 121.152 120.500 -0.760 0.000 2.445 112 R HA 0.436 4.776 4.340 -0.000 0.000 0.308 112 R C -0.330 175.972 176.300 0.003 0.000 0.961 112 R CA -0.791 55.251 56.100 -0.097 0.000 0.862 112 R CB 1.503 31.987 30.300 0.307 0.000 1.144 112 R HN 0.516 nan 8.270 nan 0.000 0.447 113 A N 2.658 125.485 122.820 0.012 0.000 2.466 113 A HA 0.103 4.423 4.320 -0.000 0.000 0.238 113 A C 0.208 177.864 177.584 0.119 0.000 1.074 113 A CA -0.145 51.916 52.037 0.040 0.000 0.774 113 A CB 0.161 19.159 19.000 -0.004 0.000 1.015 113 A HN 0.682 nan 8.150 nan 0.000 0.498 114 E N -0.064 120.212 120.200 0.126 0.000 2.404 114 E HA 0.362 4.712 4.350 -0.000 0.000 0.261 114 E C 1.064 177.733 176.600 0.116 0.000 1.074 114 E CA 0.779 57.272 56.400 0.155 0.000 0.917 114 E CB 0.293 30.072 29.700 0.133 0.000 0.965 114 E HN 1.317 nan 8.360 nan 0.000 0.433 115 G N 1.653 110.542 108.800 0.150 0.000 2.225 115 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 115 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 115 G C 0.633 175.569 174.900 0.059 0.000 1.024 115 G CA 0.607 45.781 45.100 0.123 0.000 0.784 115 G HN 0.404 nan 8.290 nan 0.000 0.507 116 S N -1.264 114.437 115.700 0.002 0.000 2.556 116 S HA 0.425 4.895 4.470 -0.000 0.000 0.216 116 S C -0.008 174.229 174.600 -0.604 0.000 0.970 116 S CA 0.184 58.188 58.200 -0.327 0.000 0.912 116 S CB 0.237 63.123 63.200 -0.523 0.000 0.790 116 S HN 0.532 nan 8.310 nan 0.000 0.504 117 Y N -0.042 120.357 120.300 0.165 0.000 2.504 117 Y HA 0.562 5.112 4.550 -0.000 0.000 0.344 117 Y C -0.427 175.596 175.900 0.206 0.000 1.023 117 Y CA -1.084 57.127 58.100 0.184 0.000 1.020 117 Y CB 1.064 39.724 38.460 0.333 0.000 1.282 117 Y HN -0.093 nan 8.280 nan 0.000 0.454 118 I N 2.938 123.677 120.570 0.282 0.000 2.441 118 I HA 0.368 4.538 4.170 -0.000 0.000 0.295 118 I C -1.164 175.119 176.117 0.276 0.000 0.994 118 I CA -0.834 60.625 61.300 0.265 0.000 1.144 118 I CB 1.362 39.453 38.000 0.150 0.000 1.314 118 I HN 0.542 nan 8.210 nan 0.000 0.445 119 Y N 6.035 126.467 120.300 0.220 0.000 2.360 119 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 119 Y C -0.166 175.814 175.900 0.134 0.000 1.039 119 Y CA -0.742 57.477 58.100 0.199 0.000 1.109 119 Y CB 2.133 40.671 38.460 0.130 0.000 1.201 119 Y HN 0.393 nan 8.280 nan 0.000 0.458 120 I N 2.770 123.502 120.570 0.270 0.000 2.466 120 I HA 0.875 5.045 4.170 -0.000 0.000 0.289 120 I C -1.343 174.894 176.117 0.199 0.000 1.026 120 I CA -0.318 61.098 61.300 0.194 0.000 1.078 120 I CB 0.962 39.044 38.000 0.137 0.000 1.249 120 I HN 0.712 nan 8.210 nan 0.000 0.429 121 A N 7.724 130.639 122.820 0.158 0.000 2.612 121 A HA 0.793 5.113 4.320 -0.000 0.000 0.293 121 A C -3.018 174.587 177.584 0.034 0.000 1.075 121 A CA -1.254 50.855 52.037 0.119 0.000 0.680 121 A CB 1.515 20.575 19.000 0.100 0.000 1.279 121 A HN 0.433 nan 8.150 nan 0.000 0.411 122 P HA 0.004 nan 4.420 nan 0.000 0.267 122 P C -0.564 176.637 177.300 -0.165 0.000 1.200 122 P CA 0.076 62.913 63.100 -0.438 0.000 0.772 122 P CB 0.392 31.443 31.700 -1.082 0.000 0.855 123 N N 3.022 121.676 118.700 -0.076 0.000 3.178 123 N HA -0.026 4.714 4.740 -0.000 0.000 0.300 123 N C 0.198 175.687 175.510 -0.034 0.000 1.242 123 N CA -0.083 52.945 53.050 -0.036 0.000 1.192 123 N CB -1.200 37.289 38.487 0.003 0.000 1.463 123 N HN 0.319 nan 8.380 nan 0.000 0.539 124 N N 0.138 118.808 118.700 -0.049 0.000 2.240 124 N HA 0.177 4.917 4.740 -0.000 0.000 0.240 124 N C 0.849 176.384 175.510 0.041 0.000 1.277 124 N CA 0.172 53.217 53.050 -0.009 0.000 0.873 124 N CB 0.132 38.600 38.487 -0.031 0.000 1.222 124 N HN 0.202 nan 8.380 nan 0.000 0.507 125 G N 0.525 109.336 108.800 0.018 0.000 2.176 125 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.232 125 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.232 125 G C 0.658 175.610 174.900 0.086 0.000 0.986 125 G CA 0.288 45.408 45.100 0.035 0.000 0.643 125 G HN 0.320 nan 8.290 nan 0.000 0.522 126 L N 0.716 121.993 121.223 0.089 0.000 2.081 126 L HA 0.179 4.519 4.340 -0.000 0.000 0.212 126 L C 2.331 179.231 176.870 0.051 0.000 1.080 126 L CA 2.354 57.266 54.840 0.121 0.000 0.754 126 L CB -0.261 41.842 42.059 0.072 0.000 0.893 126 L HN 0.431 nan 8.230 nan 0.000 0.433 127 L N -1.373 119.815 121.223 -0.057 0.000 2.612 127 L HA -0.002 4.338 4.340 -0.000 0.000 0.230 127 L C 1.909 178.643 176.870 -0.228 0.000 1.140 127 L CA 0.106 54.855 54.840 -0.151 0.000 0.896 127 L CB -0.894 41.062 42.059 -0.171 0.000 1.065 127 L HN 0.199 nan 8.230 nan 0.000 0.447 128 T N -0.204 114.150 114.554 -0.333 0.000 2.597 128 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 128 T C 2.041 176.526 174.700 -0.359 0.000 1.053 128 T CA 2.443 64.226 62.100 -0.528 0.000 1.165 128 T CB -0.293 67.782 68.868 -1.322 0.000 0.863 128 T HN 0.576 nan 8.240 nan 0.000 0.427 129 T N 0.371 114.763 114.554 -0.269 0.000 2.951 129 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 129 T C 2.047 176.696 174.700 -0.085 0.000 1.073 129 T CA 0.685 62.714 62.100 -0.119 0.000 1.134 129 T CB -0.797 68.075 68.868 0.006 0.000 0.884 129 T HN 0.184 nan 8.240 nan 0.000 0.479 130 V N 1.940 121.785 119.914 -0.114 0.000 2.287 130 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 130 V C 2.750 178.827 176.094 -0.029 0.000 1.053 130 V CA 1.780 64.012 62.300 -0.114 0.000 1.027 130 V CB -0.723 30.761 31.823 -0.565 0.000 0.646 130 V HN 0.491 nan 8.190 nan 0.000 0.447 131 L N -0.656 120.509 121.223 -0.096 0.000 2.109 131 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 131 L C 2.543 179.425 176.870 0.019 0.000 1.086 131 L CA 1.591 56.433 54.840 0.003 0.000 0.760 131 L CB -0.619 41.425 42.059 -0.025 0.000 0.910 131 L HN 0.380 nan 8.230 nan 0.000 0.437 132 E N 0.492 120.660 120.200 -0.054 0.000 2.077 132 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 132 E C 1.933 178.477 176.600 -0.093 0.000 0.989 132 E CA 1.358 57.716 56.400 -0.070 0.000 0.800 132 E CB 0.177 29.817 29.700 -0.099 0.000 0.746 132 E HN 0.509 nan 8.360 nan 0.000 0.452 133 E N -1.267 118.846 120.200 -0.144 0.000 2.318 133 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 133 E C 1.636 178.001 176.600 -0.392 0.000 0.998 133 E CA 0.428 56.653 56.400 -0.292 0.000 0.859 133 E CB 0.264 29.731 29.700 -0.388 0.000 0.812 133 E HN 0.413 nan 8.360 nan 0.000 0.492 134 H N -0.677 118.381 119.070 -0.021 0.000 2.788 134 H HA 0.206 4.762 4.556 -0.000 0.000 0.262 134 H C 1.149 176.510 175.328 0.055 0.000 0.968 134 H CA 0.740 56.804 56.048 0.026 0.000 1.218 134 H CB 1.116 30.901 29.762 0.039 0.000 1.443 134 H HN 0.151 nan 8.280 nan 0.000 0.478 135 G N 1.302 110.194 108.800 0.153 0.000 2.877 135 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.279 135 G C -0.740 174.309 174.900 0.247 0.000 1.431 135 G CA 0.041 45.223 45.100 0.137 0.000 0.883 135 G HN 0.563 nan 8.290 nan 0.000 0.547 136 Y N -3.124 117.203 120.300 0.044 0.000 2.597 136 Y HA 0.767 5.317 4.550 -0.000 0.000 0.340 136 Y C 0.563 176.488 175.900 0.041 0.000 1.097 136 Y CA -1.253 56.878 58.100 0.052 0.000 1.037 136 Y CB 0.950 39.427 38.460 0.027 0.000 1.305 136 Y HN 0.467 nan 8.280 nan 0.000 0.463 137 L N 0.700 122.020 121.223 0.162 0.000 2.425 137 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 137 L C -0.172 176.760 176.870 0.102 0.000 1.065 137 L CA 0.490 55.371 54.840 0.067 0.000 0.842 137 L CB 0.389 42.511 42.059 0.104 0.000 1.033 137 L HN 0.863 nan 8.230 nan 0.000 0.474 138 E N -0.499 119.843 120.200 0.237 0.000 2.390 138 E HA 0.707 5.057 4.350 -0.000 0.000 0.280 138 E C -1.423 175.210 176.600 0.055 0.000 0.992 138 E CA -0.989 55.477 56.400 0.110 0.000 0.790 138 E CB 2.380 32.163 29.700 0.138 0.000 1.248 138 E HN -0.079 nan 8.360 nan 0.000 0.447 139 A N 1.833 124.459 122.820 -0.324 0.000 2.459 139 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 139 A C -2.005 175.220 177.584 -0.598 0.000 1.039 139 A CA -0.627 51.212 52.037 -0.330 0.000 0.698 139 A CB 0.884 19.683 19.000 -0.335 0.000 1.261 139 A HN 0.532 nan 8.150 nan 0.000 0.405 140 Y N 0.132 120.445 120.300 0.022 0.000 2.512 140 Y HA 0.530 5.080 4.550 -0.000 0.000 0.348 140 Y C 0.276 176.187 175.900 0.019 0.000 0.990 140 Y CA -0.672 57.446 58.100 0.030 0.000 1.033 140 Y CB 1.831 40.322 38.460 0.052 0.000 1.259 140 Y HN 0.779 nan 8.280 nan 0.000 0.461 141 E N 1.361 121.661 120.200 0.167 0.000 2.313 141 E HA 0.379 4.729 4.350 -0.000 0.000 0.276 141 E C -1.253 175.415 176.600 0.113 0.000 1.031 141 E CA -0.419 56.046 56.400 0.107 0.000 0.857 141 E CB 0.942 30.688 29.700 0.077 0.000 1.040 141 E HN 0.472 nan 8.360 nan 0.000 0.408 142 V N 5.266 125.229 119.914 0.083 0.000 2.339 142 V HA 0.103 4.223 4.120 -0.000 0.000 0.261 142 V C 0.992 177.091 176.094 0.008 0.000 1.058 142 V CA 0.347 62.675 62.300 0.047 0.000 0.897 142 V CB 0.423 32.272 31.823 0.043 0.000 1.052 142 V HN 0.927 nan 8.190 nan 0.000 0.480 143 T N -0.590 113.963 114.554 -0.001 0.000 2.992 143 T HA 0.106 4.456 4.350 -0.000 0.000 0.255 143 T C 0.975 175.648 174.700 -0.045 0.000 0.938 143 T CA 0.455 62.544 62.100 -0.018 0.000 0.895 143 T CB 0.350 69.225 68.868 0.011 0.000 1.221 143 T HN 0.490 nan 8.240 nan 0.000 0.512 144 S N 3.510 119.178 115.700 -0.052 0.000 2.537 144 S HA 0.230 4.700 4.470 -0.000 0.000 0.286 144 S C -1.536 172.984 174.600 -0.134 0.000 1.299 144 S CA -1.055 57.103 58.200 -0.070 0.000 1.067 144 S CB 0.865 64.037 63.200 -0.046 0.000 0.864 144 S HN 0.132 nan 8.310 nan 0.000 0.494 145 P HA 0.005 nan 4.420 nan 0.000 0.234 145 P C 0.533 177.721 177.300 -0.186 0.000 1.167 145 P CA 0.847 63.873 63.100 -0.124 0.000 0.763 145 P CB 0.039 31.694 31.700 -0.076 0.000 0.835 146 K N -0.332 119.925 120.400 -0.238 0.000 2.288 146 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 146 K C 1.558 177.678 176.600 -0.801 0.000 1.048 146 K CA 1.435 57.490 56.287 -0.386 0.000 0.956 146 K CB -0.080 32.259 32.500 -0.268 0.000 0.746 146 K HN 0.187 nan 8.250 nan 0.000 0.461 147 V N -2.007 117.485 119.914 -0.703 0.000 3.548 147 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 147 V C 0.384 176.286 176.094 -0.321 0.000 1.446 147 V CA -0.561 61.282 62.300 -0.762 0.000 1.023 147 V CB -0.331 31.042 31.823 -0.751 0.000 0.820 147 V HN 0.137 nan 8.190 nan 0.000 0.438 148 I N -2.966 117.456 120.570 -0.246 0.000 3.002 148 I HA 0.813 4.983 4.170 -0.000 0.000 0.310 148 I C -2.981 173.049 176.117 -0.144 0.000 1.087 148 I CA -2.845 58.353 61.300 -0.169 0.000 1.017 148 I CB 1.643 39.540 38.000 -0.171 0.000 1.226 148 I HN -0.204 nan 8.210 nan 0.000 0.443 149 P HA 0.151 nan 4.420 nan 0.000 0.268 149 P C -0.168 177.079 177.300 -0.088 0.000 1.205 149 P CA 0.042 63.084 63.100 -0.097 0.000 0.771 149 P CB 0.661 32.307 31.700 -0.090 0.000 0.858 150 E N 1.043 121.205 120.200 -0.064 0.000 2.110 150 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 150 E C 0.195 176.776 176.600 -0.031 0.000 0.988 150 E CA 1.184 57.557 56.400 -0.046 0.000 0.804 150 E CB 0.030 29.709 29.700 -0.034 0.000 0.745 150 E HN 0.560 nan 8.360 nan 0.000 0.458 151 Q N 0.951 120.735 119.800 -0.026 0.000 2.700 151 Q HA 0.250 4.590 4.340 -0.000 0.000 0.249 151 Q C -2.473 173.526 176.000 -0.001 0.000 1.033 151 Q CA -1.814 53.986 55.803 -0.005 0.000 0.804 151 Q CB 1.418 30.158 28.738 0.003 0.000 1.164 151 Q HN 0.027 nan 8.270 nan 0.000 0.500 152 P HA 0.010 nan 4.420 nan 0.000 0.275 152 P C -0.353 177.010 177.300 0.104 0.000 1.227 152 P CA -0.430 62.667 63.100 -0.006 0.000 0.781 152 P CB 0.745 32.372 31.700 -0.123 0.000 0.906 153 E N 4.738 125.003 120.200 0.108 0.000 2.406 153 E HA -0.004 4.346 4.350 -0.000 0.000 0.258 153 E C -1.610 175.130 176.600 0.234 0.000 1.043 153 E CA -1.205 55.288 56.400 0.155 0.000 0.929 153 E CB -0.057 29.744 29.700 0.168 0.000 0.969 153 E HN 0.286 nan 8.360 nan 0.000 0.462 154 P HA -0.169 nan 4.420 nan 0.000 0.216 154 P C 0.593 177.864 177.300 -0.048 0.000 1.153 154 P CA 1.771 64.899 63.100 0.047 0.000 0.858 154 P CB 0.113 31.817 31.700 0.007 0.000 0.789 155 T N -5.936 108.641 114.554 0.039 0.000 3.206 155 T HA 0.182 4.532 4.350 -0.000 0.000 0.253 155 T C 0.205 174.966 174.700 0.103 0.000 1.042 155 T CA -0.116 61.989 62.100 0.009 0.000 0.931 155 T CB -0.761 68.100 68.868 -0.011 0.000 1.029 155 T HN -0.138 nan 8.240 nan 0.000 0.564 156 F N 1.172 121.165 119.950 0.071 0.000 2.556 156 F HA 0.442 4.969 4.527 -0.000 0.000 0.384 156 F C -0.011 175.871 175.800 0.137 0.000 1.493 156 F CA -2.629 55.432 58.000 0.102 0.000 1.119 156 F CB 0.032 39.082 39.000 0.084 0.000 1.280 156 F HN 0.005 nan 8.300 nan 0.000 0.525 157 Y N -0.031 120.280 120.300 0.019 0.000 2.403 157 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 157 Y C 2.410 178.187 175.900 -0.205 0.000 1.143 157 Y CA 1.310 59.205 58.100 -0.341 0.000 1.257 157 Y CB -0.879 36.958 38.460 -1.039 0.000 0.984 157 Y HN 0.305 nan 8.280 nan 0.000 0.550 158 G N -0.538 108.460 108.800 0.330 0.000 2.422 158 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.218 158 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.218 158 G C 1.942 177.017 174.900 0.292 0.000 1.146 158 G CA 0.827 46.220 45.100 0.489 0.000 0.769 158 G HN 0.305 nan 8.290 nan 0.000 0.547 159 R N 0.115 120.696 120.500 0.134 0.000 2.062 159 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 159 R C 2.470 178.663 176.300 -0.177 0.000 1.128 159 R CA 1.293 57.258 56.100 -0.225 0.000 0.960 159 R CB -0.112 29.628 30.300 -0.933 0.000 0.855 159 R HN 0.233 nan 8.270 nan 0.000 0.432 160 E N 0.022 120.132 120.200 -0.151 0.000 2.072 160 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 160 E C 1.649 178.137 176.600 -0.187 0.000 0.982 160 E CA 1.066 57.356 56.400 -0.184 0.000 0.803 160 E CB 0.107 29.675 29.700 -0.220 0.000 0.755 160 E HN 0.369 nan 8.360 nan 0.000 0.453 161 M N -0.336 119.165 119.600 -0.165 0.000 2.313 161 M HA 0.146 4.626 4.480 -0.000 0.000 0.273 161 M C 1.483 177.830 176.300 0.079 0.000 1.049 161 M CA 0.096 55.336 55.300 -0.101 0.000 1.004 161 M CB 0.965 33.458 32.600 -0.179 0.000 1.461 161 M HN -0.106 nan 8.290 nan 0.000 0.514 162 V N -0.917 119.056 119.914 0.098 0.000 3.278 162 V HA 0.294 4.414 4.120 -0.000 0.000 0.215 162 V C 2.239 178.337 176.094 0.007 0.000 1.287 162 V CA 1.042 63.423 62.300 0.134 0.000 1.302 162 V CB -0.593 31.400 31.823 0.282 0.000 1.228 162 V HN 0.273 nan 8.190 nan 0.000 0.523 163 A N 0.465 123.246 122.820 -0.065 0.000 1.858 163 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 163 A C 2.101 179.553 177.584 -0.221 0.000 1.190 163 A CA 2.174 54.054 52.037 -0.261 0.000 0.617 163 A CB -0.614 18.163 19.000 -0.371 0.000 0.827 163 A HN 0.459 nan 8.150 nan 0.000 0.443 164 I N 0.435 120.906 120.570 -0.166 0.000 2.099 164 I HA -0.187 3.983 4.170 -0.000 0.000 0.239 164 I C -0.420 175.671 176.117 -0.044 0.000 1.066 164 I CA 1.891 63.116 61.300 -0.126 0.000 1.324 164 I CB -0.997 36.945 38.000 -0.096 0.000 1.037 164 I HN 0.271 nan 8.210 nan 0.000 0.401 165 P HA -0.154 nan 4.420 nan 0.000 0.218 165 P C 1.735 179.030 177.300 -0.008 0.000 1.149 165 P CA 1.977 65.077 63.100 -0.000 0.000 0.817 165 P CB -0.251 31.427 31.700 -0.037 0.000 0.785 166 S N 0.303 115.974 115.700 -0.049 0.000 2.383 166 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 166 S C 2.184 176.720 174.600 -0.108 0.000 1.030 166 S CA 1.374 59.533 58.200 -0.068 0.000 1.002 166 S CB -1.393 61.746 63.200 -0.101 0.000 0.829 166 S HN 0.156 nan 8.310 nan 0.000 0.467 167 A N 1.764 124.482 122.820 -0.170 0.000 1.929 167 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 167 A C 2.161 179.614 177.584 -0.219 0.000 1.176 167 A CA 1.231 53.126 52.037 -0.237 0.000 0.628 167 A CB -1.028 17.776 19.000 -0.325 0.000 0.816 167 A HN 0.700 nan 8.150 nan 0.000 0.444 168 H N -0.004 118.995 119.070 -0.119 0.000 2.353 168 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 168 H C 2.072 177.411 175.328 0.018 0.000 1.090 168 H CA 1.790 57.786 56.048 -0.088 0.000 1.327 168 H CB -0.301 29.311 29.762 -0.251 0.000 1.383 168 H HN 0.421 nan 8.280 nan 0.000 0.508 169 L N 0.169 121.465 121.223 0.122 0.000 2.046 169 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 169 L C 2.944 179.840 176.870 0.044 0.000 1.077 169 L CA 0.930 55.837 54.840 0.111 0.000 0.747 169 L CB -0.504 41.602 42.059 0.078 0.000 0.896 169 L HN 0.192 nan 8.230 nan 0.000 0.432 170 A N 0.115 122.925 122.820 -0.017 0.000 1.933 170 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 170 A C 2.380 179.948 177.584 -0.027 0.000 1.175 170 A CA 1.672 53.680 52.037 -0.049 0.000 0.628 170 A CB -0.628 18.312 19.000 -0.100 0.000 0.814 170 A HN 0.397 nan 8.150 nan 0.000 0.444 171 A N -2.025 120.788 122.820 -0.012 0.000 2.235 171 A HA 0.404 4.724 4.320 -0.000 0.000 0.208 171 A C 1.699 179.311 177.584 0.048 0.000 1.172 171 A CA 1.271 53.312 52.037 0.007 0.000 0.786 171 A CB -0.815 18.181 19.000 -0.007 0.000 0.804 171 A HN 1.885 nan 8.150 nan 0.000 0.479 172 G N -2.058 106.781 108.800 0.065 0.000 2.148 172 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.203 172 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.203 172 G C 0.027 174.970 174.900 0.073 0.000 0.993 172 G CA -0.110 45.019 45.100 0.049 0.000 0.661 172 G HN 0.602 nan 8.290 nan 0.000 0.518 173 F N 2.745 122.699 119.950 0.007 0.000 2.602 173 F HA 0.473 5.000 4.527 -0.000 0.000 0.385 173 F C -1.413 174.367 175.800 -0.033 0.000 1.063 173 F CA -1.417 56.580 58.000 -0.005 0.000 1.233 173 F CB 0.613 39.624 39.000 0.018 0.000 1.067 173 F HN -0.017 nan 8.300 nan 0.000 0.564 174 P HA -0.076 nan 4.420 nan 0.000 0.262 174 P C 0.605 177.792 177.300 -0.189 0.000 1.199 174 P CA 0.067 62.974 63.100 -0.323 0.000 0.763 174 P CB 0.640 32.081 31.700 -0.432 0.000 0.790 175 L N 4.792 125.967 121.223 -0.078 0.000 2.051 175 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 175 L C 2.000 178.615 176.870 -0.424 0.000 1.076 175 L CA 2.598 57.391 54.840 -0.078 0.000 0.758 175 L CB -1.300 40.775 42.059 0.028 0.000 0.890 175 L HN 0.399 nan 8.230 nan 0.000 0.433 176 S N -1.886 113.473 115.700 -0.568 0.000 2.507 176 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 176 S C 1.515 175.788 174.600 -0.544 0.000 0.988 176 S CA 1.008 58.625 58.200 -0.973 0.000 0.944 176 S CB -0.616 62.333 63.200 -0.418 0.000 0.762 176 S HN 0.688 nan 8.310 nan 0.000 0.526 177 E N 0.946 120.966 120.200 -0.300 0.000 2.479 177 E HA 0.068 4.417 4.350 -0.000 0.000 0.193 177 E C 1.807 178.497 176.600 0.149 0.000 1.049 177 E CA 0.471 56.810 56.400 -0.101 0.000 0.870 177 E CB 0.316 29.847 29.700 -0.281 0.000 0.944 177 E HN 0.635 nan 8.360 nan 0.000 0.492 178 V N -2.141 117.831 119.914 0.098 0.000 2.809 178 V HA 0.198 4.317 4.120 -0.000 0.000 0.256 178 V C 0.865 176.991 176.094 0.053 0.000 1.080 178 V CA 1.055 63.414 62.300 0.099 0.000 1.102 178 V CB -0.228 31.635 31.823 0.066 0.000 0.705 178 V HN 0.183 nan 8.190 nan 0.000 0.475 179 G N 0.582 109.414 108.800 0.053 0.000 2.343 179 G HA2 0.290 4.249 3.960 -0.000 0.000 0.289 179 G HA3 0.290 4.249 3.960 -0.000 0.000 0.289 179 G C -0.586 174.410 174.900 0.160 0.000 1.295 179 G CA -0.687 44.466 45.100 0.088 0.000 0.869 179 G HN 0.792 nan 8.290 nan 0.000 0.522 180 R N -0.116 120.475 120.500 0.152 0.000 2.694 180 R HA 0.490 4.830 4.340 -0.000 0.000 0.268 180 R C -2.535 173.913 176.300 0.247 0.000 1.061 180 R CA -0.840 55.364 56.100 0.174 0.000 1.133 180 R CB 0.169 30.527 30.300 0.098 0.000 1.020 180 R HN 0.231 nan 8.270 nan 0.000 0.475 181 P HA 0.033 nan 4.420 nan 0.000 0.268 181 P C -0.784 176.484 177.300 -0.053 0.000 1.204 181 P CA 0.045 63.133 63.100 -0.019 0.000 0.768 181 P CB 0.538 32.225 31.700 -0.021 0.000 0.842 182 L N 2.809 123.954 121.223 -0.130 0.000 2.289 182 L HA 0.308 4.648 4.340 -0.000 0.000 0.285 182 L C 1.012 177.813 176.870 -0.116 0.000 1.049 182 L CA -0.607 54.165 54.840 -0.113 0.000 0.804 182 L CB 0.790 42.775 42.059 -0.123 0.000 1.195 182 L HN 0.334 nan 8.230 nan 0.000 0.428 183 E N 1.002 121.112 120.200 -0.149 0.000 2.392 183 E HA -0.077 4.273 4.350 -0.000 0.000 0.259 183 E C 0.125 176.628 176.600 -0.162 0.000 1.108 183 E CA -0.142 56.174 56.400 -0.140 0.000 0.916 183 E CB 1.015 30.613 29.700 -0.170 0.000 0.989 183 E HN 0.565 nan 8.360 nan 0.000 0.432 184 D N 0.808 121.206 120.400 -0.003 0.000 2.149 184 D HA -0.223 4.417 4.640 -0.000 0.000 0.198 184 D C 1.757 178.056 176.300 -0.000 0.000 0.990 184 D CA 1.423 55.465 54.000 0.070 0.000 0.839 184 D CB 0.109 40.996 40.800 0.146 0.000 0.948 184 D HN 0.610 nan 8.370 nan 0.000 0.460 185 H N -0.388 118.697 119.070 0.025 0.000 2.524 185 H HA 0.058 4.614 4.556 -0.000 0.000 0.282 185 H C 1.064 176.393 175.328 0.003 0.000 1.016 185 H CA 0.924 56.978 56.048 0.010 0.000 1.270 185 H CB -0.173 29.595 29.762 0.010 0.000 1.394 185 H HN 0.348 nan 8.280 nan 0.000 0.568 186 E N 0.997 120.949 120.200 -0.415 0.000 2.478 186 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 186 E C 0.207 176.730 176.600 -0.128 0.000 1.045 186 E CA -0.110 56.135 56.400 -0.258 0.000 0.868 186 E CB 0.469 29.979 29.700 -0.317 0.000 0.885 186 E HN 0.489 nan 8.360 nan 0.000 0.505 187 I N 2.343 122.838 120.570 -0.124 0.000 2.301 187 I HA 0.060 4.230 4.170 -0.000 0.000 0.292 187 I C 0.015 176.086 176.117 -0.078 0.000 1.046 187 I CA -0.618 60.613 61.300 -0.115 0.000 1.282 187 I CB 1.113 39.004 38.000 -0.180 0.000 1.409 187 I HN -0.231 nan 8.210 nan 0.000 0.484 188 V N 7.112 126.991 119.914 -0.059 0.000 2.585 188 V HA 0.096 4.216 4.120 -0.000 0.000 0.296 188 V C 0.445 176.498 176.094 -0.068 0.000 1.035 188 V CA 0.134 62.413 62.300 -0.035 0.000 1.084 188 V CB 0.586 32.405 31.823 -0.008 0.000 0.953 188 V HN 0.637 nan 8.190 nan 0.000 0.483 189 R N 3.222 123.683 120.500 -0.064 0.000 2.740 189 R HA 0.655 4.994 4.340 -0.000 0.000 0.282 189 R C -0.629 175.641 176.300 -0.050 0.000 0.969 189 R CA -0.563 55.450 56.100 -0.145 0.000 0.918 189 R CB 1.607 31.816 30.300 -0.153 0.000 1.175 189 R HN 0.623 nan 8.270 nan 0.000 0.464 190 F N -0.278 119.663 119.950 -0.015 0.000 2.399 190 F HA 0.563 5.090 4.527 -0.000 0.000 0.328 190 F C -0.045 175.749 175.800 -0.010 0.000 1.084 190 F CA -1.238 56.755 58.000 -0.011 0.000 1.053 190 F CB 0.621 39.613 39.000 -0.014 0.000 1.209 190 F HN 0.173 nan 8.300 nan 0.000 0.502 191 N N 2.008 120.890 118.700 0.304 0.000 2.470 191 N HA 0.175 4.915 4.740 -0.000 0.000 0.268 191 N C -0.732 174.948 175.510 0.283 0.000 1.136 191 N CA -0.203 52.964 53.050 0.196 0.000 0.961 191 N CB 0.830 39.383 38.487 0.111 0.000 1.067 191 N HN 0.623 nan 8.380 nan 0.000 0.468 192 R N 3.201 123.825 120.500 0.207 0.000 2.204 192 R HA 0.278 4.617 4.340 -0.000 0.000 0.341 192 R C -2.034 174.324 176.300 0.098 0.000 1.035 192 R CA -1.333 54.885 56.100 0.197 0.000 0.887 192 R CB 0.454 30.858 30.300 0.173 0.000 1.114 192 R HN 0.407 nan 8.270 nan 0.000 0.473 193 P HA 0.079 nan 4.420 nan 0.000 0.267 193 P C -0.809 176.515 177.300 0.039 0.000 1.209 193 P CA -0.192 62.933 63.100 0.042 0.000 0.763 193 P CB 1.260 32.975 31.700 0.024 0.000 0.816 194 A N 3.616 126.455 122.820 0.031 0.000 2.332 194 A HA 0.311 4.630 4.320 -0.000 0.000 0.258 194 A C 0.146 177.747 177.584 0.028 0.000 1.087 194 A CA -0.613 51.441 52.037 0.028 0.000 0.802 194 A CB 0.343 19.354 19.000 0.018 0.000 1.042 194 A HN 0.421 nan 8.150 nan 0.000 0.489 195 V N 2.822 122.754 119.914 0.030 0.000 2.455 195 V HA 0.168 4.288 4.120 -0.000 0.000 0.273 195 V C 0.220 176.324 176.094 0.017 0.000 1.045 195 V CA -0.119 62.198 62.300 0.028 0.000 0.976 195 V CB 0.537 32.382 31.823 0.037 0.000 0.993 195 V HN 0.885 nan 8.190 nan 0.000 0.475 196 E N 3.872 124.081 120.200 0.014 0.000 2.227 196 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 196 E C -0.655 175.948 176.600 0.005 0.000 0.990 196 E CA -0.642 55.763 56.400 0.009 0.000 0.856 196 E CB 1.622 31.327 29.700 0.009 0.000 1.159 196 E HN 0.579 nan 8.360 nan 0.000 0.401 197 Q N 1.175 120.977 119.800 0.002 0.000 2.333 197 Q HA 0.252 4.592 4.340 -0.000 0.000 0.265 197 Q C -1.067 174.933 176.000 0.000 0.000 0.989 197 Q CA -0.504 55.299 55.803 -0.000 0.000 0.842 197 Q CB 1.553 30.289 28.738 -0.004 0.000 1.262 197 Q HN 0.335 nan 8.270 nan 0.000 0.451 198 D N 1.956 122.357 120.400 0.001 0.000 2.485 198 D HA 0.378 5.018 4.640 -0.000 0.000 0.229 198 D C 0.828 177.128 176.300 -0.001 0.000 1.101 198 D CA 0.608 54.608 54.000 0.000 0.000 0.906 198 D CB 0.248 41.049 40.800 0.002 0.000 1.019 198 D HN 0.757 nan 8.370 nan 0.000 0.516 199 G N 3.921 112.720 108.800 -0.002 0.000 2.574 199 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.301 199 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.301 199 G C 0.830 175.727 174.900 -0.005 0.000 1.166 199 G CA 0.297 45.395 45.100 -0.004 0.000 0.971 199 G HN 0.493 nan 8.290 nan 0.000 0.542 200 E N 1.558 121.755 120.200 -0.005 0.000 2.476 200 E HA 0.465 4.815 4.350 -0.000 0.000 0.199 200 E C 1.430 178.025 176.600 -0.008 0.000 1.021 200 E CA 0.687 57.083 56.400 -0.008 0.000 0.907 200 E CB 0.364 30.059 29.700 -0.009 0.000 0.974 200 E HN 0.927 nan 8.360 nan 0.000 0.489 201 A N 1.419 124.236 122.820 -0.005 0.000 2.440 201 A HA 0.339 4.659 4.320 -0.000 0.000 0.251 201 A C 0.128 177.710 177.584 -0.003 0.000 1.089 201 A CA -0.214 51.822 52.037 -0.003 0.000 0.779 201 A CB 0.147 19.148 19.000 0.001 0.000 1.022 201 A HN 0.159 nan 8.150 nan 0.000 0.492 202 L N 2.883 124.104 121.223 -0.004 0.000 2.276 202 L HA 0.386 4.726 4.340 -0.000 0.000 0.286 202 L C -0.677 176.197 176.870 0.007 0.000 1.061 202 L CA -0.497 54.343 54.840 -0.001 0.000 0.807 202 L CB 1.368 43.423 42.059 -0.007 0.000 1.177 202 L HN 0.423 nan 8.230 nan 0.000 0.429 203 V N 3.413 123.333 119.914 0.010 0.000 2.378 203 V HA 0.720 4.840 4.120 -0.000 0.000 0.288 203 V C 0.459 176.564 176.094 0.019 0.000 1.016 203 V CA -0.238 62.070 62.300 0.014 0.000 0.840 203 V CB 1.162 32.992 31.823 0.012 0.000 0.994 203 V HN 0.962 nan 8.190 nan 0.000 0.431 204 G N 3.447 112.260 108.800 0.023 0.000 3.195 204 G HA2 0.844 4.804 3.960 -0.000 0.000 0.217 204 G HA3 0.844 4.804 3.960 -0.000 0.000 0.217 204 G C -0.745 174.169 174.900 0.023 0.000 1.166 204 G CA 0.036 45.152 45.100 0.027 0.000 0.812 204 G HN 1.052 nan 8.290 nan 0.000 0.617 205 V N -2.615 117.312 119.914 0.022 0.000 3.130 205 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 205 V C -0.279 175.827 176.094 0.018 0.000 1.158 205 V CA -1.102 61.208 62.300 0.017 0.000 1.029 205 V CB 1.506 33.333 31.823 0.006 0.000 1.057 205 V HN 0.621 nan 8.190 nan 0.000 0.436 206 V N 3.070 122.996 119.914 0.021 0.000 2.421 206 V HA 0.168 4.288 4.120 -0.000 0.000 0.271 206 V C 1.751 177.850 176.094 0.008 0.000 1.031 206 V CA 0.972 63.287 62.300 0.024 0.000 1.032 206 V CB 0.208 32.047 31.823 0.026 0.000 1.009 206 V HN 1.234 nan 8.190 nan 0.000 0.477 207 S N 3.806 119.513 115.700 0.012 0.000 2.436 207 S HA 0.362 4.832 4.470 -0.000 0.000 0.228 207 S C 0.694 175.292 174.600 -0.003 0.000 1.014 207 S CA 0.443 58.633 58.200 -0.017 0.000 0.950 207 S CB 0.214 63.375 63.200 -0.065 0.000 0.784 207 S HN 1.329 nan 8.310 nan 0.000 0.504 208 A N 0.332 123.166 122.820 0.024 0.000 2.599 208 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 208 A C -1.342 176.125 177.584 -0.196 0.000 1.055 208 A CA -0.861 51.130 52.037 -0.076 0.000 0.683 208 A CB 0.571 19.523 19.000 -0.079 0.000 1.278 208 A HN 0.193 nan 8.150 nan 0.000 0.412 209 I N 1.812 122.190 120.570 -0.319 0.000 2.342 209 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 209 I C -0.099 175.514 176.117 -0.840 0.000 1.010 209 I CA -0.207 60.798 61.300 -0.493 0.000 1.308 209 I CB 1.104 38.869 38.000 -0.393 0.000 1.400 209 I HN 0.731 nan 8.210 nan 0.000 0.488 210 D N 6.709 126.627 120.400 -0.803 0.000 2.470 210 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 210 D C 0.135 176.182 176.300 -0.421 0.000 1.196 210 D CA -0.056 53.456 54.000 -0.813 0.000 0.979 210 D CB 0.106 40.427 40.800 -0.799 0.000 1.059 210 D HN 0.261 nan 8.370 nan 0.000 0.515 211 H N 3.445 122.381 119.070 -0.223 0.000 2.615 211 H HA 0.185 4.741 4.556 -0.000 0.000 0.363 211 H C -1.406 173.653 175.328 -0.449 0.000 1.148 211 H CA -1.557 54.376 56.048 -0.193 0.000 1.401 211 H CB 0.753 30.432 29.762 -0.137 0.000 1.461 211 H HN 0.420 nan 8.280 nan 0.000 0.588 212 P HA 0.043 nan 4.420 nan 0.000 0.257 212 P C 0.450 177.611 177.300 -0.233 0.000 1.325 212 P CA 0.276 63.165 63.100 -0.352 0.000 0.850 212 P CB -0.029 31.410 31.700 -0.435 0.000 1.324 213 F N 0.394 120.393 119.950 0.081 0.000 2.416 213 F HA 0.305 4.832 4.527 -0.000 0.000 0.296 213 F C 1.969 177.629 175.800 -0.232 0.000 1.099 213 F CA 0.816 58.788 58.000 -0.046 0.000 1.427 213 F CB -1.223 37.693 39.000 -0.141 0.000 1.079 213 F HN 0.086 nan 8.300 nan 0.000 0.536 214 G N 0.838 109.421 108.800 -0.361 0.000 2.160 214 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 214 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 214 G C -0.095 174.565 174.900 -0.399 0.000 1.022 214 G CA -0.198 44.321 45.100 -0.968 0.000 0.741 214 G HN 0.292 nan 8.290 nan 0.000 0.508 215 N N -0.606 118.005 118.700 -0.147 0.000 2.482 215 N HA 0.421 5.161 4.740 -0.000 0.000 0.260 215 N C 0.209 175.685 175.510 -0.058 0.000 1.236 215 N CA -0.042 53.028 53.050 0.033 0.000 0.938 215 N CB 1.623 40.309 38.487 0.332 0.000 1.128 215 N HN 0.112 nan 8.380 nan 0.000 0.448 216 V N 1.870 121.823 119.914 0.064 0.000 2.370 216 V HA 0.258 4.378 4.120 -0.000 0.000 0.283 216 V C -0.658 175.575 176.094 0.232 0.000 1.023 216 V CA -0.759 61.566 62.300 0.041 0.000 0.857 216 V CB 0.550 32.361 31.823 -0.021 0.000 0.985 216 V HN 0.514 nan 8.190 nan 0.000 0.443 217 W N 3.313 124.567 121.300 -0.077 0.000 2.433 217 W HA 0.657 5.317 4.660 -0.000 0.000 0.315 217 W C 0.673 177.133 176.519 -0.099 0.000 1.087 217 W CA -0.893 56.395 57.345 -0.095 0.000 1.205 217 W CB 1.637 31.048 29.460 -0.081 0.000 1.288 217 W HN 0.668 nan 8.180 nan 0.000 0.504 218 T N -0.589 114.016 114.554 0.085 0.000 2.937 218 T HA 0.247 4.597 4.350 -0.000 0.000 0.283 218 T C 0.735 175.432 174.700 -0.004 0.000 1.012 218 T CA -0.744 61.378 62.100 0.037 0.000 0.997 218 T CB 1.311 70.197 68.868 0.029 0.000 1.136 218 T HN 0.385 nan 8.240 nan 0.000 0.551 219 N N 0.179 118.885 118.700 0.010 0.000 2.370 219 N HA 0.073 4.812 4.740 -0.000 0.000 0.198 219 N C -0.132 175.547 175.510 0.281 0.000 1.156 219 N CA -0.262 52.811 53.050 0.038 0.000 0.839 219 N CB -0.606 37.884 38.487 0.005 0.000 0.989 219 N HN 0.699 nan 8.380 nan 0.000 0.468 220 I N 1.748 122.456 120.570 0.230 0.000 2.322 220 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 220 I C 0.785 176.995 176.117 0.155 0.000 1.060 220 I CA -0.419 60.976 61.300 0.158 0.000 1.309 220 I CB 0.215 38.243 38.000 0.047 0.000 1.415 220 I HN 0.151 nan 8.210 nan 0.000 0.492 221 H N 6.500 125.528 119.070 -0.071 0.000 2.505 221 H HA 0.218 4.774 4.556 -0.000 0.000 0.355 221 H C 1.200 176.344 175.328 -0.306 0.000 1.179 221 H CA -0.386 55.401 56.048 -0.435 0.000 1.343 221 H CB 1.281 30.716 29.762 -0.544 0.000 1.501 221 H HN 0.616 nan 8.280 nan 0.000 0.569 222 R N 0.707 120.687 120.500 -0.866 0.000 2.140 222 R HA -0.189 4.151 4.340 -0.000 0.000 0.250 222 R C 1.816 177.966 176.300 -0.249 0.000 1.150 222 R CA 2.587 58.368 56.100 -0.532 0.000 0.966 222 R CB -0.515 29.428 30.300 -0.595 0.000 0.869 222 R HN 0.788 nan 8.270 nan 0.000 0.445 223 T N -1.659 112.860 114.554 -0.058 0.000 2.867 223 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 223 T C 1.399 176.085 174.700 -0.024 0.000 1.057 223 T CA 1.295 63.399 62.100 0.007 0.000 1.136 223 T CB -0.251 68.659 68.868 0.070 0.000 0.874 223 T HN 0.253 nan 8.240 nan 0.000 0.466 224 D N 1.650 122.042 120.400 -0.014 0.000 2.117 224 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 224 D C 2.207 178.475 176.300 -0.052 0.000 0.987 224 D CA 0.945 54.931 54.000 -0.024 0.000 0.829 224 D CB -0.219 40.580 40.800 -0.002 0.000 0.961 224 D HN 0.393 nan 8.370 nan 0.000 0.460 225 L N 0.956 122.126 121.223 -0.088 0.000 1.994 225 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 225 L C 2.465 179.275 176.870 -0.100 0.000 1.071 225 L CA 1.259 56.033 54.840 -0.111 0.000 0.745 225 L CB -0.547 41.409 42.059 -0.172 0.000 0.892 225 L HN -0.027 nan 8.230 nan 0.000 0.431 226 E N 0.423 120.561 120.200 -0.103 0.000 2.070 226 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 226 E C 2.191 178.757 176.600 -0.057 0.000 1.004 226 E CA 1.414 57.766 56.400 -0.081 0.000 0.805 226 E CB -0.069 29.586 29.700 -0.075 0.000 0.744 226 E HN 0.413 nan 8.360 nan 0.000 0.451 227 K N 0.136 120.507 120.400 -0.048 0.000 2.152 227 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 227 K C 1.899 178.478 176.600 -0.035 0.000 1.048 227 K CA 1.108 57.373 56.287 -0.037 0.000 0.933 227 K CB -0.020 32.462 32.500 -0.030 0.000 0.721 227 K HN 0.057 nan 8.250 nan 0.000 0.447 228 A N 0.352 123.147 122.820 -0.041 0.000 2.251 228 A HA 0.220 4.540 4.320 -0.000 0.000 0.209 228 A C 1.209 178.768 177.584 -0.040 0.000 1.187 228 A CA 0.636 52.650 52.037 -0.037 0.000 0.823 228 A CB -0.141 18.836 19.000 -0.038 0.000 0.846 228 A HN 0.377 nan 8.150 nan 0.000 0.486 229 G N -0.595 108.177 108.800 -0.046 0.000 2.182 229 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 229 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 229 G C -0.110 174.758 174.900 -0.054 0.000 1.042 229 G CA 0.359 45.432 45.100 -0.044 0.000 0.775 229 G HN 0.476 nan 8.290 nan 0.000 0.501 230 I N 0.793 121.317 120.570 -0.077 0.000 2.362 230 I HA 0.657 4.827 4.170 -0.000 0.000 0.289 230 I C 0.892 176.921 176.117 -0.147 0.000 0.994 230 I CA -0.164 61.077 61.300 -0.099 0.000 1.158 230 I CB 1.742 39.680 38.000 -0.103 0.000 1.315 230 I HN 0.215 nan 8.210 nan 0.000 0.451 231 G N 4.112 112.827 108.800 -0.142 0.000 2.818 231 G HA2 0.507 4.467 3.960 -0.000 0.000 0.286 231 G HA3 0.507 4.467 3.960 -0.000 0.000 0.286 231 G C -1.382 173.397 174.900 -0.202 0.000 1.364 231 G CA -0.619 44.363 45.100 -0.196 0.000 0.938 231 G HN 0.296 nan 8.290 nan 0.000 0.490 232 Y N 0.167 120.441 120.300 -0.043 0.000 2.717 232 Y HA 0.292 4.842 4.550 -0.000 0.000 0.330 232 Y C 1.679 177.563 175.900 -0.026 0.000 1.217 232 Y CA 1.971 60.049 58.100 -0.037 0.000 1.506 232 Y CB 0.873 39.309 38.460 -0.040 0.000 1.268 232 Y HN 1.114 nan 8.280 nan 0.000 0.561 233 G N 1.019 109.892 108.800 0.121 0.000 2.232 233 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 233 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 233 G C 0.294 175.211 174.900 0.029 0.000 0.996 233 G CA -0.362 44.778 45.100 0.067 0.000 0.626 233 G HN 1.067 nan 8.290 nan 0.000 0.509 234 A N 1.012 123.834 122.820 0.003 0.000 2.492 234 A HA 0.609 4.928 4.320 -0.000 0.000 0.254 234 A C 0.801 178.382 177.584 -0.004 0.000 1.091 234 A CA 0.238 52.267 52.037 -0.012 0.000 0.768 234 A CB 0.040 19.015 19.000 -0.041 0.000 1.028 234 A HN 0.507 nan 8.150 nan 0.000 0.498 235 R N 1.907 122.409 120.500 0.004 0.000 2.351 235 R HA 0.332 4.672 4.340 -0.000 0.000 0.318 235 R C -0.760 175.545 176.300 0.009 0.000 1.055 235 R CA 0.302 56.409 56.100 0.013 0.000 0.968 235 R CB 0.156 30.466 30.300 0.016 0.000 0.974 235 R HN 0.666 nan 8.270 nan 0.000 0.439 236 L N 3.036 124.268 121.223 0.016 0.000 2.342 236 L HA 0.531 4.871 4.340 -0.000 0.000 0.271 236 L C 0.133 177.025 176.870 0.037 0.000 1.008 236 L CA -0.895 53.954 54.840 0.015 0.000 0.818 236 L CB 1.973 44.034 42.059 0.004 0.000 1.296 236 L HN 0.455 nan 8.230 nan 0.000 0.427 237 R N 2.986 123.506 120.500 0.034 0.000 2.265 237 R HA 0.562 4.902 4.340 -0.000 0.000 0.328 237 R C -1.532 174.805 176.300 0.062 0.000 0.969 237 R CA -0.522 55.609 56.100 0.051 0.000 0.832 237 R CB 1.131 31.450 30.300 0.031 0.000 1.139 237 R HN 0.591 nan 8.270 nan 0.000 0.457 238 L N 4.294 125.583 121.223 0.110 0.000 2.319 238 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 238 L C -1.058 175.926 176.870 0.190 0.000 1.005 238 L CA -0.279 54.636 54.840 0.124 0.000 0.828 238 L CB 2.052 44.180 42.059 0.116 0.000 1.227 238 L HN 0.675 nan 8.230 nan 0.000 0.415 239 T N 5.810 120.439 114.554 0.125 0.000 2.771 239 T HA 0.530 4.880 4.350 -0.000 0.000 0.281 239 T C -0.283 174.494 174.700 0.129 0.000 0.982 239 T CA -0.322 61.848 62.100 0.117 0.000 0.978 239 T CB 1.138 70.033 68.868 0.044 0.000 0.930 239 T HN 0.360 nan 8.240 nan 0.000 0.447 240 L N 2.641 123.970 121.223 0.177 0.000 2.329 240 L HA 0.425 4.765 4.340 -0.000 0.000 0.279 240 L C 0.518 177.447 176.870 0.098 0.000 1.014 240 L CA -0.667 54.267 54.840 0.158 0.000 0.814 240 L CB 1.319 43.528 42.059 0.250 0.000 1.257 240 L HN 0.669 nan 8.230 nan 0.000 0.424 241 D N 2.452 122.895 120.400 0.072 0.000 2.911 241 D HA -0.186 4.454 4.640 -0.000 0.000 0.227 241 D C 1.174 177.491 176.300 0.027 0.000 1.164 241 D CA 1.366 55.395 54.000 0.048 0.000 0.782 241 D CB -0.639 40.194 40.800 0.054 0.000 1.094 241 D HN 1.058 nan 8.370 nan 0.000 0.425 242 G N -2.101 106.714 108.800 0.025 0.000 2.244 242 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.274 242 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.274 242 G C 1.043 175.940 174.900 -0.005 0.000 1.002 242 G CA 1.094 46.200 45.100 0.010 0.000 0.740 242 G HN 0.802 nan 8.290 nan 0.000 0.516 243 V N -0.946 118.961 119.914 -0.011 0.000 3.279 243 V HA 0.324 4.444 4.120 -0.000 0.000 0.213 243 V C 1.311 177.350 176.094 -0.091 0.000 1.335 243 V CA 0.329 62.602 62.300 -0.044 0.000 1.317 243 V CB 0.046 31.844 31.823 -0.041 0.000 1.209 243 V HN 0.220 nan 8.190 nan 0.000 0.525 244 L N 4.479 125.643 121.223 -0.098 0.000 2.325 244 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 244 L C -2.474 174.204 176.870 -0.321 0.000 1.089 244 L CA -1.171 53.517 54.840 -0.253 0.000 0.836 244 L CB 0.963 42.895 42.059 -0.212 0.000 1.184 244 L HN 0.226 nan 8.230 nan 0.000 0.444 245 P HA 0.515 nan 4.420 nan 0.000 0.290 245 P C -1.227 175.689 177.300 -0.640 0.000 1.275 245 P CA -0.456 62.450 63.100 -0.323 0.000 0.841 245 P CB 1.353 32.941 31.700 -0.186 0.000 1.042 246 F N -0.419 119.536 119.950 0.008 0.000 2.601 246 F HA 0.462 4.989 4.527 -0.000 0.000 0.309 246 F C 0.304 176.120 175.800 0.026 0.000 1.089 246 F CA -0.556 57.461 58.000 0.029 0.000 0.940 246 F CB 2.566 41.596 39.000 0.052 0.000 1.273 246 F HN 0.169 nan 8.300 nan 0.000 0.450 247 E N 1.625 121.948 120.200 0.204 0.000 2.263 247 E HA 0.813 5.163 4.350 -0.000 0.000 0.268 247 E C -1.333 175.338 176.600 0.118 0.000 0.884 247 E CA -0.995 55.479 56.400 0.122 0.000 0.766 247 E CB 2.534 32.276 29.700 0.070 0.000 1.196 247 E HN 0.735 nan 8.360 nan 0.000 0.416 248 A N 3.437 126.313 122.820 0.094 0.000 2.597 248 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 248 A C -2.895 174.724 177.584 0.058 0.000 1.057 248 A CA -1.280 50.805 52.037 0.080 0.000 0.674 248 A CB 1.419 20.478 19.000 0.098 0.000 1.278 248 A HN 0.340 nan 8.150 nan 0.000 0.416 249 P HA 0.379 nan 4.420 nan 0.000 0.274 249 P C -0.481 176.848 177.300 0.049 0.000 1.231 249 P CA -0.274 62.852 63.100 0.042 0.000 0.790 249 P CB 0.604 32.330 31.700 0.044 0.000 0.951 250 L N 2.943 124.182 121.223 0.027 0.000 2.418 250 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 250 L C 0.260 177.220 176.870 0.150 0.000 1.135 250 L CA 0.994 55.847 54.840 0.021 0.000 0.870 250 L CB -0.380 41.605 42.059 -0.124 0.000 1.154 250 L HN 0.558 nan 8.230 nan 0.000 0.462 251 T N 2.034 116.709 114.554 0.202 0.000 2.916 251 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 251 T C -2.228 172.615 174.700 0.238 0.000 1.055 251 T CA -1.681 60.548 62.100 0.215 0.000 1.009 251 T CB 1.645 70.557 68.868 0.073 0.000 1.118 251 T HN 0.335 nan 8.240 nan 0.000 0.497 252 P HA 0.136 nan 4.420 nan 0.000 0.219 252 P C 0.551 177.759 177.300 -0.153 0.000 1.150 252 P CA 0.852 63.893 63.100 -0.098 0.000 0.814 252 P CB 0.198 31.715 31.700 -0.306 0.000 0.787 253 T N -3.577 110.835 114.554 -0.236 0.000 2.754 253 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 253 T C 0.061 174.464 174.700 -0.494 0.000 1.205 253 T CA -0.588 61.223 62.100 -0.482 0.000 1.009 253 T CB 0.125 68.825 68.868 -0.280 0.000 1.368 253 T HN -0.338 nan 8.240 nan 0.000 0.509 254 F N 1.106 120.887 119.950 -0.282 0.000 2.113 254 F HA 0.176 4.703 4.527 -0.000 0.000 0.297 254 F C 2.768 178.490 175.800 -0.130 0.000 1.103 254 F CA 1.112 58.962 58.000 -0.251 0.000 1.248 254 F CB -0.890 37.944 39.000 -0.276 0.000 0.999 254 F HN 0.626 nan 8.300 nan 0.000 0.475 255 A N -0.051 122.818 122.820 0.081 0.000 2.125 255 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 255 A C 1.729 179.320 177.584 0.012 0.000 1.156 255 A CA 1.686 53.745 52.037 0.038 0.000 0.671 255 A CB -0.814 18.200 19.000 0.023 0.000 0.794 255 A HN 0.289 nan 8.150 nan 0.000 0.459 256 D N 0.307 120.701 120.400 -0.010 0.000 2.263 256 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 256 D C 1.942 178.251 176.300 0.013 0.000 0.971 256 D CA 1.218 55.212 54.000 -0.009 0.000 0.867 256 D CB -0.241 40.544 40.800 -0.025 0.000 0.929 256 D HN 0.495 nan 8.370 nan 0.000 0.492 257 A N 0.025 122.861 122.820 0.026 0.000 2.168 257 A HA 0.333 4.653 4.320 -0.000 0.000 0.215 257 A C 1.628 179.234 177.584 0.038 0.000 1.152 257 A CA 1.507 53.570 52.037 0.043 0.000 0.716 257 A CB -0.258 18.779 19.000 0.061 0.000 0.794 257 A HN 0.338 nan 8.150 nan 0.000 0.465 258 G N -0.418 108.400 108.800 0.029 0.000 2.669 258 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.250 258 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.250 258 G C -0.205 174.710 174.900 0.024 0.000 1.247 258 G CA -0.054 45.060 45.100 0.024 0.000 0.958 258 G HN 0.607 nan 8.290 nan 0.000 0.559 259 E N 0.660 120.875 120.200 0.025 0.000 2.437 259 E HA 0.315 4.664 4.350 -0.000 0.000 0.263 259 E C 0.600 177.215 176.600 0.024 0.000 1.030 259 E CA 0.020 56.434 56.400 0.023 0.000 0.934 259 E CB 0.703 30.418 29.700 0.025 0.000 0.943 259 E HN 0.451 nan 8.360 nan 0.000 0.444 260 I N 1.992 122.571 120.570 0.016 0.000 2.826 260 I HA -0.128 4.042 4.170 -0.000 0.000 0.295 260 I C 1.523 177.651 176.117 0.018 0.000 1.213 260 I CA 1.432 62.738 61.300 0.010 0.000 1.436 260 I CB -0.052 37.949 38.000 0.001 0.000 1.348 260 I HN 0.940 nan 8.210 nan 0.000 0.570 261 G N 3.998 112.809 108.800 0.019 0.000 2.234 261 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 261 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 261 G C 0.264 175.197 174.900 0.055 0.000 0.997 261 G CA -0.465 44.652 45.100 0.028 0.000 0.623 261 G HN 0.562 nan 8.290 nan 0.000 0.514 262 N N 1.158 119.892 118.700 0.058 0.000 2.479 262 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 262 N C 0.748 176.314 175.510 0.093 0.000 1.232 262 N CA -0.247 52.849 53.050 0.077 0.000 0.920 262 N CB 0.438 38.964 38.487 0.064 0.000 1.105 262 N HN 0.187 nan 8.380 nan 0.000 0.444 263 I N 1.219 121.860 120.570 0.119 0.000 2.533 263 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 263 I C 0.628 176.815 176.117 0.117 0.000 1.109 263 I CA -0.464 60.914 61.300 0.130 0.000 1.412 263 I CB -0.629 37.481 38.000 0.183 0.000 1.396 263 I HN 0.399 nan 8.210 nan 0.000 0.543 264 A N 8.203 131.102 122.820 0.132 0.000 2.331 264 A HA 0.785 5.105 4.320 -0.000 0.000 0.320 264 A C -0.429 177.292 177.584 0.228 0.000 1.138 264 A CA -0.557 51.568 52.037 0.146 0.000 0.790 264 A CB 0.947 20.002 19.000 0.093 0.000 1.206 264 A HN 0.623 nan 8.150 nan 0.000 0.470 265 I N 3.117 123.798 120.570 0.184 0.000 2.378 265 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 265 I C -0.618 175.607 176.117 0.179 0.000 0.992 265 I CA -0.561 60.828 61.300 0.148 0.000 1.154 265 I CB 1.268 39.300 38.000 0.054 0.000 1.315 265 I HN 0.841 nan 8.210 nan 0.000 0.448 266 Y N 4.133 124.392 120.300 -0.068 0.000 2.670 266 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 266 Y C -1.782 174.054 175.900 -0.107 0.000 1.185 266 Y CA -1.432 56.614 58.100 -0.090 0.000 1.053 266 Y CB 1.149 39.491 38.460 -0.196 0.000 1.298 266 Y HN 0.227 nan 8.280 nan 0.000 0.459 267 L N 3.925 125.137 121.223 -0.018 0.000 2.257 267 L HA 0.320 4.660 4.340 -0.000 0.000 0.290 267 L C -0.265 176.563 176.870 -0.070 0.000 1.044 267 L CA -0.694 54.054 54.840 -0.154 0.000 0.810 267 L CB 0.763 42.764 42.059 -0.097 0.000 1.193 267 L HN 0.823 nan 8.230 nan 0.000 0.425 268 N N 1.067 119.602 118.700 -0.276 0.000 2.263 268 N HA -0.056 4.684 4.740 -0.000 0.000 0.239 268 N C 0.956 176.407 175.510 -0.100 0.000 1.317 268 N CA 0.051 53.018 53.050 -0.139 0.000 0.909 268 N CB 0.379 38.537 38.487 -0.549 0.000 1.171 268 N HN 0.505 nan 8.380 nan 0.000 0.492 269 S N -1.585 114.102 115.700 -0.022 0.000 2.603 269 S HA 0.019 4.489 4.470 -0.000 0.000 0.229 269 S C 0.878 175.488 174.600 0.017 0.000 0.972 269 S CA 0.012 58.234 58.200 0.037 0.000 0.935 269 S CB -0.237 63.041 63.200 0.130 0.000 0.769 269 S HN 0.518 nan 8.310 nan 0.000 0.536 270 R N 0.401 120.843 120.500 -0.097 0.000 2.334 270 R HA 0.350 4.690 4.340 -0.000 0.000 0.212 270 R C 1.564 177.876 176.300 0.021 0.000 0.897 270 R CA 0.528 56.631 56.100 0.005 0.000 1.056 270 R CB -0.665 29.610 30.300 -0.041 0.000 1.046 270 R HN 0.598 nan 8.270 nan 0.000 0.513 271 G N 0.493 109.206 108.800 -0.144 0.000 2.144 271 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 271 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 271 G C -0.489 174.016 174.900 -0.659 0.000 0.988 271 G CA -0.328 44.537 45.100 -0.392 0.000 0.659 271 G HN 0.283 nan 8.290 nan 0.000 0.522 272 Y N -0.893 119.172 120.300 -0.392 0.000 2.409 272 Y HA 0.645 5.195 4.550 -0.000 0.000 0.339 272 Y C 0.633 176.290 175.900 -0.404 0.000 1.033 272 Y CA -1.213 56.674 58.100 -0.355 0.000 1.094 272 Y CB 1.593 39.883 38.460 -0.283 0.000 1.210 272 Y HN 0.193 nan 8.280 nan 0.000 0.456 273 L N 2.851 123.976 121.223 -0.164 0.000 2.601 273 L HA 0.150 4.490 4.340 -0.000 0.000 0.277 273 L C -0.393 176.319 176.870 -0.262 0.000 1.219 273 L CA 1.113 55.818 54.840 -0.225 0.000 0.915 273 L CB -0.266 41.709 42.059 -0.141 0.000 1.160 273 L HN 0.638 nan 8.230 nan 0.000 0.494 274 S N 5.157 120.574 115.700 -0.471 0.000 2.618 274 S HA 0.715 5.185 4.470 -0.000 0.000 0.277 274 S C -1.044 173.309 174.600 -0.412 0.000 1.138 274 S CA -0.618 57.287 58.200 -0.492 0.000 0.844 274 S CB 1.800 64.493 63.200 -0.845 0.000 1.127 274 S HN 0.687 nan 8.310 nan 0.000 0.474 275 I N 0.691 121.204 120.570 -0.095 0.000 2.769 275 I HA 0.844 5.014 4.170 -0.000 0.000 0.298 275 I C -1.199 175.048 176.117 0.217 0.000 1.128 275 I CA -0.456 60.879 61.300 0.059 0.000 1.031 275 I CB 1.661 39.589 38.000 -0.120 0.000 1.235 275 I HN 0.887 nan 8.210 nan 0.000 0.423 276 A N 6.274 129.251 122.820 0.262 0.000 2.588 276 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 276 A C -1.428 176.228 177.584 0.120 0.000 1.136 276 A CA -0.807 51.370 52.037 0.233 0.000 0.681 276 A CB 1.693 20.974 19.000 0.468 0.000 1.282 276 A HN 0.696 nan 8.150 nan 0.000 0.421 277 R N 0.619 121.156 120.500 0.062 0.000 2.474 277 R HA 0.340 4.679 4.340 -0.000 0.000 0.295 277 R C -0.626 175.694 176.300 0.034 0.000 0.980 277 R CA -0.871 55.258 56.100 0.049 0.000 0.934 277 R CB 1.073 31.381 30.300 0.013 0.000 1.101 277 R HN 0.722 nan 8.270 nan 0.000 0.469 278 N N 1.606 120.336 118.700 0.050 0.000 2.427 278 N HA -0.007 4.733 4.740 -0.000 0.000 0.269 278 N C -0.020 175.464 175.510 -0.043 0.000 1.235 278 N CA 0.854 53.919 53.050 0.025 0.000 0.934 278 N CB 0.491 39.008 38.487 0.051 0.000 1.121 278 N HN 0.761 nan 8.380 nan 0.000 0.480 279 A N 1.863 124.603 122.820 -0.134 0.000 2.704 279 A HA 0.035 4.355 4.320 -0.000 0.000 0.299 279 A C 0.197 177.739 177.584 -0.070 0.000 1.507 279 A CA 1.319 53.279 52.037 -0.128 0.000 0.776 279 A CB -1.955 16.993 19.000 -0.086 0.000 1.027 279 A HN 1.176 nan 8.150 nan 0.000 0.475 280 A N -0.945 121.834 122.820 -0.070 0.000 2.587 280 A HA 0.825 5.145 4.320 -0.000 0.000 0.293 280 A C 0.051 177.601 177.584 -0.056 0.000 1.087 280 A CA 0.469 52.481 52.037 -0.041 0.000 0.692 280 A CB 0.741 19.725 19.000 -0.026 0.000 1.291 280 A HN 1.687 nan 8.150 nan 0.000 0.407 281 S N 0.241 115.913 115.700 -0.047 0.000 2.499 281 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 281 S C 0.819 175.322 174.600 -0.163 0.000 1.257 281 S CA -0.436 57.693 58.200 -0.118 0.000 1.050 281 S CB 0.304 63.477 63.200 -0.046 0.000 0.937 281 S HN 1.102 nan 8.310 nan 0.000 0.490 282 L N 6.685 127.797 121.223 -0.186 0.000 2.084 282 L HA 0.318 4.658 4.340 -0.000 0.000 0.202 282 L C 2.388 179.164 176.870 -0.158 0.000 1.074 282 L CA 2.225 56.979 54.840 -0.144 0.000 0.757 282 L CB -1.251 40.750 42.059 -0.097 0.000 0.918 282 L HN 0.799 nan 8.230 nan 0.000 0.444 283 A N -1.173 121.487 122.820 -0.268 0.000 1.898 283 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 283 A C 2.088 179.614 177.584 -0.098 0.000 1.181 283 A CA 1.782 53.700 52.037 -0.198 0.000 0.620 283 A CB -0.966 17.826 19.000 -0.346 0.000 0.819 283 A HN 0.540 nan 8.150 nan 0.000 0.442 284 Y N -0.030 120.223 120.300 -0.078 0.000 2.163 284 Y HA -0.017 4.533 4.550 -0.000 0.000 0.288 284 Y C -0.083 175.710 175.900 -0.178 0.000 1.136 284 Y CA 0.988 58.994 58.100 -0.157 0.000 1.147 284 Y CB -2.144 36.239 38.460 -0.128 0.000 0.987 284 Y HN 0.283 nan 8.280 nan 0.000 0.509 285 P HA -0.155 nan 4.420 nan 0.000 0.218 285 P C 0.788 178.173 177.300 0.142 0.000 1.149 285 P CA 1.680 64.758 63.100 -0.036 0.000 0.817 285 P CB -0.153 31.386 31.700 -0.268 0.000 0.785 286 Y N -2.679 117.744 120.300 0.204 0.000 2.457 286 Y HA 0.143 4.693 4.550 -0.000 0.000 0.263 286 Y C 0.692 176.775 175.900 0.305 0.000 1.164 286 Y CA -0.618 57.623 58.100 0.235 0.000 1.274 286 Y CB -1.365 37.214 38.460 0.198 0.000 1.097 286 Y HN 0.166 nan 8.280 nan 0.000 0.523 287 H N -0.481 118.728 119.070 0.231 0.000 2.770 287 H HA -0.159 4.397 4.556 -0.000 0.000 0.309 287 H C -0.145 175.280 175.328 0.162 0.000 1.206 287 H CA 0.318 56.473 56.048 0.178 0.000 1.147 287 H CB -1.597 28.247 29.762 0.138 0.000 1.422 287 H HN 0.231 nan 8.280 nan 0.000 0.420 288 L N 0.888 122.243 121.223 0.220 0.000 2.417 288 L HA 0.287 4.626 4.340 -0.000 0.000 0.268 288 L C 0.789 177.724 176.870 0.109 0.000 1.158 288 L CA 0.393 55.330 54.840 0.161 0.000 0.819 288 L CB 0.699 42.841 42.059 0.139 0.000 1.112 288 L HN 0.040 nan 8.230 nan 0.000 0.458 289 K N 1.610 122.062 120.400 0.087 0.000 2.508 289 K HA 0.250 4.570 4.320 -0.000 0.000 0.260 289 K C -0.955 175.668 176.600 0.037 0.000 0.949 289 K CA -0.883 55.445 56.287 0.067 0.000 0.834 289 K CB 2.206 34.753 32.500 0.079 0.000 1.365 289 K HN 0.568 nan 8.250 nan 0.000 0.437 290 E N 0.042 120.253 120.200 0.019 0.000 2.502 290 E HA 0.056 4.406 4.350 -0.000 0.000 0.261 290 E C 0.683 177.288 176.600 0.009 0.000 0.974 290 E CA 1.591 57.993 56.400 0.002 0.000 0.936 290 E CB 0.072 29.765 29.700 -0.011 0.000 0.926 290 E HN 0.738 nan 8.360 nan 0.000 0.459 291 G N 3.663 112.464 108.800 0.003 0.000 2.241 291 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 291 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 291 G C 0.377 175.287 174.900 0.016 0.000 0.998 291 G CA 0.235 45.337 45.100 0.004 0.000 0.621 291 G HN 0.545 nan 8.290 nan 0.000 0.519 292 M N 2.440 122.056 119.600 0.027 0.000 2.252 292 M HA 0.357 4.837 4.480 -0.000 0.000 0.333 292 M C 1.405 177.725 176.300 0.033 0.000 1.111 292 M CA 0.586 55.907 55.300 0.036 0.000 1.140 292 M CB 0.631 33.263 32.600 0.053 0.000 1.538 292 M HN 0.574 nan 8.290 nan 0.000 0.448 293 S N 1.721 117.440 115.700 0.033 0.000 2.579 293 S HA 0.574 5.043 4.470 -0.000 0.000 0.275 293 S C -0.279 174.346 174.600 0.041 0.000 1.345 293 S CA -0.888 57.331 58.200 0.031 0.000 1.031 293 S CB 0.839 64.055 63.200 0.026 0.000 0.892 293 S HN 0.781 nan 8.310 nan 0.000 0.529 294 A N 2.014 124.857 122.820 0.037 0.000 2.375 294 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 294 A C -0.278 177.326 177.584 0.035 0.000 1.066 294 A CA -0.894 51.169 52.037 0.043 0.000 0.722 294 A CB 1.169 20.192 19.000 0.038 0.000 1.206 294 A HN 0.928 nan 8.150 nan 0.000 0.435 295 R N 2.131 122.654 120.500 0.039 0.000 2.599 295 R HA 0.764 5.104 4.340 -0.000 0.000 0.295 295 R C -2.038 174.279 176.300 0.029 0.000 0.963 295 R CA -0.382 55.734 56.100 0.028 0.000 0.883 295 R CB 1.929 32.245 30.300 0.026 0.000 1.171 295 R HN 0.629 nan 8.270 nan 0.000 0.450 296 V N 4.174 124.097 119.914 0.015 0.000 2.789 296 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 296 V C -1.528 174.566 176.094 -0.000 0.000 1.073 296 V CA -0.317 61.988 62.300 0.008 0.000 0.921 296 V CB 2.088 33.907 31.823 -0.007 0.000 1.009 296 V HN 1.022 nan 8.190 nan 0.000 0.426 297 E N 5.115 125.315 120.200 0.000 0.000 2.352 297 E HA 0.766 5.116 4.350 -0.000 0.000 0.280 297 E C -0.834 175.763 176.600 -0.006 0.000 0.930 297 E CA -0.834 55.563 56.400 -0.004 0.000 0.765 297 E CB 2.124 31.824 29.700 0.000 0.000 1.219 297 E HN 0.832 nan 8.360 nan 0.000 0.434 298 A N 0.000 122.813 122.820 -0.012 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 298 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486