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 2v7t_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 0.000 176.303 176.300 0.006 0.000 0.893 8 R CA 0.000 56.105 56.100 0.008 0.000 0.921 8 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 9 P HA 0.373 nan 4.420 nan 0.000 0.271 9 P C -0.390 176.899 177.300 -0.019 0.000 1.216 9 P CA 0.206 63.293 63.100 -0.022 0.000 0.776 9 P CB 0.648 32.326 31.700 -0.037 0.000 0.881 10 I N 2.829 123.379 120.570 -0.034 0.000 2.465 10 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 10 I C -0.137 175.905 176.117 -0.124 0.000 1.014 10 I CA -0.733 60.550 61.300 -0.029 0.000 1.093 10 I CB 1.660 39.697 38.000 0.062 0.000 1.267 10 I HN 0.147 nan 8.210 nan 0.000 0.431 11 I N 5.518 126.012 120.570 -0.126 0.000 2.339 11 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 11 I C 0.163 176.212 176.117 -0.113 0.000 0.994 11 I CA -0.430 60.765 61.300 -0.176 0.000 1.191 11 I CB 1.705 39.589 38.000 -0.192 0.000 1.343 11 I HN 0.587 nan 8.210 nan 0.000 0.458 12 A N 6.978 129.666 122.820 -0.219 0.000 2.249 12 A HA 0.571 4.891 4.320 -0.000 0.000 0.314 12 A C -0.991 176.683 177.584 0.150 0.000 1.290 12 A CA -0.252 51.734 52.037 -0.085 0.000 0.893 12 A CB 0.274 19.031 19.000 -0.404 0.000 1.165 12 A HN 0.518 nan 8.150 nan 0.000 0.530 13 F N 4.515 124.487 119.950 0.036 0.000 2.388 13 F HA 0.620 5.147 4.527 -0.000 0.000 0.358 13 F C -0.403 175.437 175.800 0.067 0.000 1.122 13 F CA -1.669 56.391 58.000 0.099 0.000 1.056 13 F CB 1.630 40.726 39.000 0.161 0.000 1.155 13 F HN 0.475 nan 8.300 nan 0.000 0.461 14 M N 6.825 126.466 119.600 0.067 0.000 2.197 14 M HA 0.432 4.912 4.480 -0.000 0.000 0.301 14 M C -1.258 174.962 176.300 -0.133 0.000 0.987 14 M CA -0.015 55.192 55.300 -0.155 0.000 0.921 14 M CB 1.219 33.842 32.600 0.038 0.000 1.569 14 M HN 0.744 nan 8.290 nan 0.000 0.431 15 S N 2.769 118.355 115.700 -0.191 0.000 2.697 15 S HA 0.638 5.108 4.470 -0.000 0.000 0.289 15 S C -0.397 174.228 174.600 0.041 0.000 1.149 15 S CA -0.567 57.625 58.200 -0.013 0.000 0.850 15 S CB 1.756 64.892 63.200 -0.106 0.000 1.151 15 S HN 0.667 nan 8.310 nan 0.000 0.491 16 D N 0.197 120.629 120.400 0.053 0.000 2.491 16 D HA 0.190 4.830 4.640 -0.000 0.000 0.228 16 D C 1.001 177.284 176.300 -0.028 0.000 1.183 16 D CA -0.279 53.714 54.000 -0.012 0.000 0.827 16 D CB -0.471 40.285 40.800 -0.073 0.000 0.989 16 D HN 0.470 nan 8.370 nan 0.000 0.494 17 L N -0.069 121.155 121.223 0.002 0.000 2.418 17 L HA 0.239 4.579 4.340 -0.000 0.000 0.218 17 L C 1.425 178.261 176.870 -0.057 0.000 1.125 17 L CA 0.539 55.360 54.840 -0.032 0.000 0.835 17 L CB -0.542 41.510 42.059 -0.013 0.000 0.953 17 L HN 0.369 nan 8.230 nan 0.000 0.454 18 G N 0.469 109.250 108.800 -0.031 0.000 2.782 18 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.228 18 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.228 18 G C 0.250 175.125 174.900 -0.040 0.000 1.372 18 G CA -0.100 44.981 45.100 -0.031 0.000 0.862 18 G HN 0.228 nan 8.290 nan 0.000 0.547 19 T N -4.117 110.418 114.554 -0.031 0.000 3.442 19 T HA 0.497 4.847 4.350 -0.000 0.000 0.295 19 T C 1.217 175.901 174.700 -0.026 0.000 1.007 19 T CA 1.062 63.145 62.100 -0.029 0.000 0.962 19 T CB 0.139 69.005 68.868 -0.003 0.000 1.187 19 T HN 1.719 nan 8.240 nan 0.000 0.490 20 T N -1.552 112.984 114.554 -0.031 0.000 3.054 20 T HA 0.308 4.658 4.350 -0.000 0.000 0.255 20 T C 0.162 174.851 174.700 -0.019 0.000 1.035 20 T CA -0.002 62.082 62.100 -0.027 0.000 0.941 20 T CB 0.115 68.963 68.868 -0.034 0.000 1.026 20 T HN 0.580 nan 8.240 nan 0.000 0.533 21 D N 0.430 120.821 120.400 -0.016 0.000 2.812 21 D HA 0.158 4.798 4.640 -0.000 0.000 0.318 21 D C -0.423 175.885 176.300 0.012 0.000 1.234 21 D CA -0.559 53.440 54.000 -0.002 0.000 0.989 21 D CB 0.325 41.121 40.800 -0.006 0.000 1.442 21 D HN 0.028 nan 8.370 nan 0.000 0.537 22 D N -0.678 119.742 120.400 0.034 0.000 2.324 22 D HA 0.011 4.651 4.640 -0.000 0.000 0.235 22 D C 0.787 177.150 176.300 0.104 0.000 1.095 22 D CA -0.056 53.979 54.000 0.057 0.000 0.871 22 D CB -0.027 40.808 40.800 0.058 0.000 0.906 22 D HN 0.180 nan 8.370 nan 0.000 0.522 23 S N 0.206 115.975 115.700 0.116 0.000 2.359 23 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 23 S C 2.191 176.965 174.600 0.291 0.000 1.035 23 S CA 1.005 59.360 58.200 0.258 0.000 1.018 23 S CB -0.285 62.991 63.200 0.126 0.000 0.876 23 S HN 0.235 nan 8.310 nan 0.000 0.448 24 V N 1.950 121.937 119.914 0.121 0.000 2.407 24 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 24 V C 2.612 178.798 176.094 0.154 0.000 1.055 24 V CA 1.591 63.952 62.300 0.102 0.000 1.049 24 V CB -1.207 30.463 31.823 -0.255 0.000 0.662 24 V HN 0.546 nan 8.190 nan 0.000 0.455 25 A N -0.784 122.099 122.820 0.105 0.000 1.933 25 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 25 A C 2.180 179.817 177.584 0.089 0.000 1.175 25 A CA 1.743 53.840 52.037 0.101 0.000 0.628 25 A CB -0.418 18.627 19.000 0.075 0.000 0.814 25 A HN 0.630 nan 8.150 nan 0.000 0.444 26 Q N -0.834 119.019 119.800 0.089 0.000 2.084 26 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 26 Q C 2.350 178.324 176.000 -0.043 0.000 0.978 26 Q CA 1.747 57.569 55.803 0.031 0.000 0.844 26 Q CB -0.513 28.253 28.738 0.047 0.000 0.898 26 Q HN 0.778 nan 8.270 nan 0.000 0.426 27 C N 0.879 120.160 119.300 -0.031 0.000 2.432 27 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 27 C C 2.467 177.363 174.990 -0.157 0.000 1.249 27 C CA 0.681 59.621 59.018 -0.129 0.000 1.725 27 C CB -0.711 27.000 27.740 -0.047 0.000 2.028 27 C HN 0.464 nan 8.230 nan 0.000 0.477 28 K N 0.680 121.055 120.400 -0.043 0.000 2.026 28 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 28 K C 2.292 178.927 176.600 0.059 0.000 1.048 28 K CA 1.645 57.917 56.287 -0.025 0.000 0.929 28 K CB -0.599 32.000 32.500 0.164 0.000 0.713 28 K HN 0.591 nan 8.250 nan 0.000 0.439 29 G N 1.521 110.382 108.800 0.102 0.000 2.476 29 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 29 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 29 G C 1.464 176.384 174.900 0.033 0.000 1.164 29 G CA 0.881 46.047 45.100 0.109 0.000 0.768 29 G HN 0.124 nan 8.290 nan 0.000 0.560 30 L N -0.429 120.758 121.223 -0.060 0.000 2.109 30 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 30 L C 3.079 179.845 176.870 -0.174 0.000 1.086 30 L CA 0.674 55.446 54.840 -0.115 0.000 0.760 30 L CB -0.292 41.676 42.059 -0.151 0.000 0.910 30 L HN 0.233 nan 8.230 nan 0.000 0.437 31 M N -1.460 117.993 119.600 -0.245 0.000 2.086 31 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 31 M C 2.314 178.406 176.300 -0.347 0.000 1.067 31 M CA 2.032 57.116 55.300 -0.361 0.000 1.116 31 M CB -0.474 31.826 32.600 -0.499 0.000 1.348 31 M HN 0.099 nan 8.290 nan 0.000 0.407 32 Y N -0.154 120.087 120.300 -0.099 0.000 2.224 32 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 32 Y C 2.784 178.635 175.900 -0.081 0.000 1.146 32 Y CA 1.325 59.380 58.100 -0.075 0.000 1.182 32 Y CB -0.983 37.448 38.460 -0.049 0.000 0.983 32 Y HN 0.213 nan 8.280 nan 0.000 0.524 33 S N 0.229 115.953 115.700 0.040 0.000 2.353 33 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 33 S C 2.059 176.617 174.600 -0.069 0.000 1.035 33 S CA 1.742 59.934 58.200 -0.014 0.000 1.025 33 S CB -0.547 62.629 63.200 -0.039 0.000 0.902 33 S HN 0.371 nan 8.310 nan 0.000 0.440 34 I N -0.321 120.157 120.570 -0.153 0.000 2.286 34 I HA -0.036 4.134 4.170 -0.000 0.000 0.245 34 I C 1.099 177.099 176.117 -0.194 0.000 1.104 34 I CA 0.598 61.745 61.300 -0.256 0.000 1.397 34 I CB 0.085 37.783 38.000 -0.503 0.000 1.072 34 I HN 0.293 nan 8.210 nan 0.000 0.417 35 C N 2.227 121.432 119.300 -0.159 0.000 3.003 35 C HA 0.386 4.846 4.460 -0.000 0.000 0.241 35 C C -1.246 173.723 174.990 -0.035 0.000 1.224 35 C CA -1.784 57.170 59.018 -0.106 0.000 1.560 35 C CB -0.482 27.173 27.740 -0.141 0.000 1.768 35 C HN 0.112 nan 8.230 nan 0.000 0.440 36 P HA -0.161 nan 4.420 nan 0.000 0.217 36 P C 0.931 178.289 177.300 0.097 0.000 1.151 36 P CA 1.742 64.883 63.100 0.069 0.000 0.849 36 P CB 0.066 31.787 31.700 0.034 0.000 0.787 37 D N -1.466 118.964 120.400 0.051 0.000 2.328 37 D HA 0.006 4.645 4.640 -0.000 0.000 0.226 37 D C 0.603 176.940 176.300 0.061 0.000 1.066 37 D CA -0.176 53.856 54.000 0.054 0.000 0.861 37 D CB -0.907 39.909 40.800 0.026 0.000 0.912 37 D HN 0.028 nan 8.370 nan 0.000 0.521 38 V N 0.374 120.318 119.914 0.049 0.000 2.924 38 V HA 0.211 4.331 4.120 -0.000 0.000 0.305 38 V C 0.006 176.143 176.094 0.072 0.000 1.073 38 V CA 0.144 62.439 62.300 -0.009 0.000 1.098 38 V CB 1.436 33.168 31.823 -0.151 0.000 1.000 38 V HN 0.186 nan 8.190 nan 0.000 0.484 39 T N 5.454 120.035 114.554 0.044 0.000 2.770 39 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 39 T C -0.573 174.150 174.700 0.039 0.000 0.988 39 T CA -0.244 61.917 62.100 0.102 0.000 0.957 39 T CB 1.243 70.174 68.868 0.105 0.000 0.930 39 T HN 0.503 nan 8.240 nan 0.000 0.443 40 V N 4.784 124.729 119.914 0.051 0.000 2.383 40 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 40 V C 0.090 176.274 176.094 0.151 0.000 1.036 40 V CA -0.650 61.668 62.300 0.030 0.000 0.889 40 V CB 1.291 33.080 31.823 -0.056 0.000 0.985 40 V HN 0.651 nan 8.190 nan 0.000 0.459 41 V N 4.340 124.357 119.914 0.172 0.000 2.370 41 V HA 0.341 4.461 4.120 -0.000 0.000 0.283 41 V C -0.075 176.161 176.094 0.236 0.000 1.023 41 V CA -0.811 61.625 62.300 0.226 0.000 0.857 41 V CB 1.655 33.675 31.823 0.329 0.000 0.985 41 V HN 0.785 nan 8.190 nan 0.000 0.443 42 D N 3.579 124.111 120.400 0.221 0.000 2.383 42 D HA 0.189 4.829 4.640 -0.000 0.000 0.252 42 D C 0.812 177.143 176.300 0.052 0.000 1.166 42 D CA 0.038 54.138 54.000 0.167 0.000 0.879 42 D CB 2.376 43.293 40.800 0.195 0.000 1.164 42 D HN 0.236 nan 8.370 nan 0.000 0.462 43 V N 1.978 121.856 119.914 -0.059 0.000 2.278 43 V HA -0.023 4.097 4.120 -0.000 0.000 0.238 43 V C 0.942 176.915 176.094 -0.202 0.000 1.039 43 V CA 1.030 63.299 62.300 -0.051 0.000 1.017 43 V CB -0.114 31.709 31.823 -0.000 0.000 0.657 43 V HN 0.895 nan 8.190 nan 0.000 0.462 44 C N -2.050 116.993 119.300 -0.428 0.000 3.292 44 C HA 0.546 5.005 4.460 -0.000 0.000 0.338 44 C C -0.125 174.434 174.990 -0.720 0.000 1.323 44 C CA -0.729 57.996 59.018 -0.488 0.000 1.232 44 C CB 0.829 28.331 27.740 -0.397 0.000 1.517 44 C HN 0.527 nan 8.230 nan 0.000 0.470 45 H N -0.358 118.621 119.070 -0.153 0.000 2.885 45 H HA 0.287 4.843 4.556 -0.000 0.000 0.254 45 H C 0.909 176.165 175.328 -0.121 0.000 1.185 45 H CA 0.214 56.169 56.048 -0.155 0.000 1.029 45 H CB 0.876 30.540 29.762 -0.163 0.000 1.743 45 H HN 0.702 nan 8.280 nan 0.000 0.632 46 S N 1.068 116.729 115.700 -0.066 0.000 2.539 46 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 46 S C 1.068 175.644 174.600 -0.040 0.000 0.987 46 S CA -0.374 57.783 58.200 -0.072 0.000 0.929 46 S CB 0.188 63.317 63.200 -0.118 0.000 0.832 46 S HN 0.408 nan 8.310 nan 0.000 0.492 47 M N 1.299 120.913 119.600 0.023 0.000 2.252 47 M HA 0.167 4.647 4.480 -0.000 0.000 0.329 47 M C -0.144 176.140 176.300 -0.027 0.000 1.101 47 M CA 0.346 55.719 55.300 0.123 0.000 1.117 47 M CB -0.546 32.171 32.600 0.195 0.000 1.563 47 M HN -0.166 nan 8.290 nan 0.000 0.445 48 T N 3.904 118.435 114.554 -0.037 0.000 2.822 48 T HA 0.139 4.489 4.350 -0.000 0.000 0.288 48 T C -2.245 172.298 174.700 -0.261 0.000 0.991 48 T CA -0.404 61.610 62.100 -0.144 0.000 1.176 48 T CB -0.661 68.151 68.868 -0.094 0.000 0.951 48 T HN 0.522 nan 8.240 nan 0.000 0.526 49 P HA -0.096 nan 4.420 nan 0.000 0.261 49 P C 0.309 177.123 177.300 -0.810 0.000 1.173 49 P CA 0.300 62.819 63.100 -0.967 0.000 0.760 49 P CB 0.103 30.720 31.700 -1.804 0.000 0.783 50 W N 0.096 121.410 121.300 0.024 0.000 1.828 50 W HA -0.166 4.493 4.660 -0.000 0.000 0.253 50 W C 0.013 176.525 176.519 -0.011 0.000 1.019 50 W CA 0.274 57.627 57.345 0.013 0.000 0.447 50 W CB -2.271 27.195 29.460 0.009 0.000 2.033 50 W HN 0.353 nan 8.180 nan 0.000 1.268 51 D N 2.109 122.549 120.400 0.067 0.000 2.483 51 D HA 0.343 4.983 4.640 -0.000 0.000 0.220 51 D C 1.436 177.710 176.300 -0.043 0.000 1.173 51 D CA 0.706 54.704 54.000 -0.004 0.000 0.964 51 D CB 0.558 41.326 40.800 -0.053 0.000 1.046 51 D HN -0.010 nan 8.370 nan 0.000 0.517 52 V N 1.569 121.468 119.914 -0.026 0.000 2.490 52 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 52 V C 1.882 177.919 176.094 -0.095 0.000 1.061 52 V CA 1.209 63.513 62.300 0.008 0.000 1.064 52 V CB -0.619 31.279 31.823 0.124 0.000 0.670 52 V HN 0.212 nan 8.190 nan 0.000 0.461 53 E N 0.735 120.695 120.200 -0.400 0.000 2.077 53 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 53 E C 2.285 178.707 176.600 -0.298 0.000 0.989 53 E CA 1.775 57.824 56.400 -0.586 0.000 0.800 53 E CB -0.246 29.045 29.700 -0.683 0.000 0.746 53 E HN 0.874 nan 8.360 nan 0.000 0.452 54 E N -0.399 119.640 120.200 -0.268 0.000 2.072 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 54 E C 2.164 178.473 176.600 -0.486 0.000 0.982 54 E CA 1.082 57.268 56.400 -0.357 0.000 0.803 54 E CB -0.248 29.298 29.700 -0.255 0.000 0.755 54 E HN 0.285 nan 8.360 nan 0.000 0.453 55 G N 0.985 109.655 108.800 -0.217 0.000 2.440 55 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 55 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 55 G C 1.690 176.564 174.900 -0.043 0.000 1.154 55 G CA 1.107 46.164 45.100 -0.073 0.000 0.767 55 G HN 0.429 nan 8.290 nan 0.000 0.552 56 A N 1.086 123.903 122.820 -0.006 0.000 1.892 56 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 56 A C 2.446 180.036 177.584 0.011 0.000 1.188 56 A CA 1.872 53.949 52.037 0.067 0.000 0.631 56 A CB -0.457 18.682 19.000 0.231 0.000 0.822 56 A HN 0.408 nan 8.150 nan 0.000 0.447 57 R N -1.856 118.571 120.500 -0.121 0.000 2.120 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 57 R C 1.562 177.892 176.300 0.050 0.000 1.123 57 R CA 1.524 57.566 56.100 -0.097 0.000 0.975 57 R CB -0.427 29.741 30.300 -0.220 0.000 0.866 57 R HN 0.671 nan 8.270 nan 0.000 0.446 58 Y N 0.420 120.775 120.300 0.092 0.000 2.583 58 Y HA 0.049 4.599 4.550 -0.000 0.000 0.293 58 Y C 1.941 177.891 175.900 0.083 0.000 1.157 58 Y CA -0.018 58.132 58.100 0.084 0.000 1.315 58 Y CB -0.237 38.248 38.460 0.041 0.000 1.021 58 Y HN 0.160 nan 8.280 nan 0.000 0.536 59 I N -5.756 114.937 120.570 0.205 0.000 4.471 59 I HA 0.151 4.321 4.170 -0.000 0.000 0.326 59 I C 1.639 177.830 176.117 0.123 0.000 1.300 59 I CA 0.284 61.675 61.300 0.152 0.000 1.237 59 I CB -0.377 37.749 38.000 0.211 0.000 1.195 59 I HN -0.182 nan 8.210 nan 0.000 0.427 60 V N 2.551 122.544 119.914 0.132 0.000 2.515 60 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 60 V C 1.620 177.872 176.094 0.263 0.000 1.058 60 V CA 2.442 64.837 62.300 0.159 0.000 1.064 60 V CB -0.486 31.401 31.823 0.107 0.000 0.675 60 V HN 0.458 nan 8.190 nan 0.000 0.461 61 D N -0.725 119.818 120.400 0.238 0.000 2.339 61 D HA 0.100 4.740 4.640 -0.000 0.000 0.217 61 D C 1.922 178.465 176.300 0.405 0.000 1.050 61 D CA 0.249 54.436 54.000 0.313 0.000 0.856 61 D CB 0.366 41.370 40.800 0.339 0.000 0.922 61 D HN 0.415 nan 8.370 nan 0.000 0.518 62 L N 0.934 122.293 121.223 0.227 0.000 2.027 62 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 62 L C -0.422 176.630 176.870 0.303 0.000 1.074 62 L CA 1.227 56.222 54.840 0.258 0.000 0.745 62 L CB -1.621 40.278 42.059 -0.266 0.000 0.898 62 L HN -0.016 nan 8.230 nan 0.000 0.433 63 P HA -0.232 nan 4.420 nan 0.000 0.216 63 P C 1.263 178.507 177.300 -0.094 0.000 1.157 63 P CA 1.555 64.432 63.100 -0.372 0.000 0.880 63 P CB -0.221 31.072 31.700 -0.678 0.000 0.791 64 R N -1.244 119.272 120.500 0.027 0.000 2.193 64 R HA -0.072 4.267 4.340 -0.000 0.000 0.229 64 R C 1.533 177.848 176.300 0.024 0.000 1.110 64 R CA 1.405 57.546 56.100 0.068 0.000 0.988 64 R CB -1.349 28.928 30.300 -0.038 0.000 0.871 64 R HN 0.162 nan 8.270 nan 0.000 0.458 65 F N 0.091 120.235 119.950 0.324 0.000 2.512 65 F HA 0.255 4.782 4.527 -0.000 0.000 0.296 65 F C 0.565 176.439 175.800 0.122 0.000 1.110 65 F CA 0.097 58.230 58.000 0.221 0.000 1.446 65 F CB 0.049 39.142 39.000 0.156 0.000 1.092 65 F HN -0.165 nan 8.300 nan 0.000 0.554 66 F N 0.303 120.510 119.950 0.429 0.000 2.432 66 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 66 F C -1.976 174.060 175.800 0.393 0.000 1.076 66 F CA -2.928 55.309 58.000 0.394 0.000 1.018 66 F CB 0.383 39.627 39.000 0.407 0.000 1.201 66 F HN -0.385 nan 8.300 nan 0.000 0.489 67 P HA -0.003 nan 4.420 nan 0.000 0.266 67 P C -0.904 176.535 177.300 0.231 0.000 1.195 67 P CA 0.011 63.257 63.100 0.244 0.000 0.768 67 P CB 0.353 32.134 31.700 0.134 0.000 0.838 68 E N 1.190 121.416 120.200 0.044 0.000 2.442 68 E HA 0.227 4.577 4.350 -0.000 0.000 0.262 68 E C 1.221 177.685 176.600 -0.227 0.000 1.004 68 E CA 0.929 57.173 56.400 -0.261 0.000 0.928 68 E CB -0.193 29.393 29.700 -0.190 0.000 0.937 68 E HN 0.782 nan 8.360 nan 0.000 0.446 69 G N 2.728 111.312 108.800 -0.360 0.000 2.194 69 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 69 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 69 G C 0.445 175.259 174.900 -0.143 0.000 0.987 69 G CA 0.081 45.068 45.100 -0.189 0.000 0.635 69 G HN 0.528 nan 8.290 nan 0.000 0.520 70 T N 1.226 115.710 114.554 -0.116 0.000 2.928 70 T HA 0.423 4.773 4.350 -0.000 0.000 0.305 70 T C 0.521 174.994 174.700 -0.378 0.000 1.035 70 T CA 0.321 62.300 62.100 -0.203 0.000 1.145 70 T CB 1.987 70.746 68.868 -0.182 0.000 0.963 70 T HN 0.477 nan 8.240 nan 0.000 0.545 71 V N 4.822 124.475 119.914 -0.435 0.000 2.394 71 V HA 0.381 4.501 4.120 -0.000 0.000 0.282 71 V C -0.440 175.302 176.094 -0.587 0.000 1.031 71 V CA -0.726 61.348 62.300 -0.377 0.000 0.881 71 V CB 0.633 32.345 31.823 -0.185 0.000 0.982 71 V HN 0.715 nan 8.190 nan 0.000 0.451 72 F N 3.453 123.226 119.950 -0.295 0.000 2.371 72 F HA 0.625 5.152 4.527 -0.000 0.000 0.363 72 F C 0.712 176.452 175.800 -0.100 0.000 1.122 72 F CA -0.503 57.292 58.000 -0.342 0.000 1.129 72 F CB 1.125 39.630 39.000 -0.825 0.000 1.173 72 F HN 0.514 nan 8.300 nan 0.000 0.489 73 A N 2.895 125.808 122.820 0.154 0.000 2.294 73 A HA 0.616 4.936 4.320 -0.000 0.000 0.316 73 A C -0.012 177.812 177.584 0.400 0.000 1.359 73 A CA -0.399 51.776 52.037 0.230 0.000 0.956 73 A CB -0.233 18.830 19.000 0.105 0.000 1.155 73 A HN 0.704 nan 8.150 nan 0.000 0.544 74 T N -0.481 114.279 114.554 0.343 0.000 2.881 74 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 74 T C -0.607 174.260 174.700 0.279 0.000 0.990 74 T CA -0.473 61.814 62.100 0.312 0.000 0.976 74 T CB 1.560 70.609 68.868 0.302 0.000 0.970 74 T HN 0.855 nan 8.240 nan 0.000 0.438 75 T N 1.502 116.216 114.554 0.267 0.000 3.172 75 T HA 0.598 4.948 4.350 -0.000 0.000 0.320 75 T C -1.319 173.514 174.700 0.221 0.000 1.085 75 T CA -0.350 61.913 62.100 0.271 0.000 1.052 75 T CB 1.912 71.039 68.868 0.432 0.000 1.107 75 T HN 0.953 nan 8.240 nan 0.000 0.458 76 T N 4.152 118.813 114.554 0.178 0.000 2.841 76 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 76 T C -1.509 173.336 174.700 0.242 0.000 0.991 76 T CA -0.378 61.849 62.100 0.211 0.000 0.966 76 T CB 0.957 69.912 68.868 0.145 0.000 0.962 76 T HN 0.672 nan 8.240 nan 0.000 0.438 77 Y N 6.838 127.296 120.300 0.264 0.000 2.495 77 Y HA 0.316 4.866 4.550 -0.000 0.000 0.362 77 Y C -1.521 174.492 175.900 0.189 0.000 0.956 77 Y CA -2.136 56.104 58.100 0.234 0.000 1.127 77 Y CB 1.484 40.102 38.460 0.264 0.000 1.173 77 Y HN 0.581 nan 8.280 nan 0.000 0.639 78 P HA -0.118 nan 4.420 nan 0.000 0.225 78 P C 0.857 178.172 177.300 0.025 0.000 1.148 78 P CA 1.035 64.180 63.100 0.076 0.000 0.779 78 P CB 0.357 31.977 31.700 -0.134 0.000 0.780 79 A N -0.282 122.623 122.820 0.143 0.000 2.370 79 A HA 0.141 4.461 4.320 -0.000 0.000 0.238 79 A C 1.009 178.638 177.584 0.076 0.000 1.289 79 A CA -0.039 52.060 52.037 0.104 0.000 0.885 79 A CB -1.262 17.812 19.000 0.122 0.000 0.961 79 A HN 0.170 nan 8.150 nan 0.000 0.499 80 T N -0.505 114.061 114.554 0.019 0.000 2.933 80 T HA 0.352 4.702 4.350 -0.000 0.000 0.306 80 T C 1.457 175.660 174.700 -0.828 0.000 1.045 80 T CA 1.648 63.403 62.100 -0.575 0.000 1.143 80 T CB 0.086 68.774 68.868 -0.299 0.000 1.003 80 T HN 1.701 nan 8.240 nan 0.000 0.540 81 G N 3.046 110.794 108.800 -1.754 0.000 2.176 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 81 G C 0.362 175.076 174.900 -0.311 0.000 0.979 81 G CA 0.837 45.472 45.100 -0.776 0.000 0.641 81 G HN 1.354 nan 8.290 nan 0.000 0.530 82 T N -2.998 111.402 114.554 -0.256 0.000 2.880 82 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 82 T C 1.797 176.590 174.700 0.155 0.000 0.990 82 T CA 1.036 63.133 62.100 -0.005 0.000 0.938 82 T CB 1.046 69.921 68.868 0.011 0.000 1.206 82 T HN 0.877 nan 8.240 nan 0.000 0.573 83 T N -2.301 112.328 114.554 0.126 0.000 3.072 83 T HA 0.065 4.415 4.350 -0.000 0.000 0.266 83 T C 1.115 175.915 174.700 0.166 0.000 1.127 83 T CA 0.651 62.832 62.100 0.135 0.000 1.107 83 T CB -0.848 68.071 68.868 0.084 0.000 0.910 83 T HN 0.756 nan 8.240 nan 0.000 0.513 84 T N 2.502 117.181 114.554 0.208 0.000 2.946 84 T HA 0.192 4.542 4.350 -0.000 0.000 0.312 84 T C -0.084 174.782 174.700 0.277 0.000 1.066 84 T CA -0.168 62.072 62.100 0.234 0.000 1.138 84 T CB 0.077 69.107 68.868 0.271 0.000 1.014 84 T HN 0.219 nan 8.240 nan 0.000 0.544 85 R N 3.107 123.725 120.500 0.195 0.000 2.740 85 R HA 0.456 4.796 4.340 -0.000 0.000 0.282 85 R C 0.084 176.491 176.300 0.178 0.000 0.969 85 R CA -0.702 55.494 56.100 0.161 0.000 0.918 85 R CB 1.817 32.166 30.300 0.082 0.000 1.175 85 R HN 0.674 nan 8.270 nan 0.000 0.464 86 S N 0.212 116.031 115.700 0.198 0.000 2.580 86 S HA 0.115 4.585 4.470 -0.000 0.000 0.266 86 S C -0.071 174.587 174.600 0.097 0.000 1.354 86 S CA -0.473 57.830 58.200 0.171 0.000 1.008 86 S CB 0.899 64.219 63.200 0.199 0.000 0.898 86 S HN 0.369 nan 8.310 nan 0.000 0.555 87 V N 1.070 121.028 119.914 0.072 0.000 2.513 87 V HA 0.798 4.918 4.120 -0.000 0.000 0.299 87 V C -0.439 175.707 176.094 0.086 0.000 1.035 87 V CA -0.601 61.729 62.300 0.050 0.000 0.889 87 V CB 1.170 32.981 31.823 -0.019 0.000 0.988 87 V HN 0.960 nan 8.190 nan 0.000 0.440 88 A N 6.425 129.317 122.820 0.120 0.000 2.330 88 A HA 0.835 5.155 4.320 -0.000 0.000 0.313 88 A C -0.735 176.958 177.584 0.183 0.000 1.124 88 A CA -0.259 51.875 52.037 0.162 0.000 0.774 88 A CB 1.530 20.633 19.000 0.173 0.000 1.198 88 A HN 1.815 nan 8.150 nan 0.000 0.465 89 V N 0.187 120.204 119.914 0.173 0.000 2.735 89 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 89 V C -0.305 175.941 176.094 0.254 0.000 1.061 89 V CA -1.058 61.336 62.300 0.157 0.000 0.913 89 V CB 1.622 33.448 31.823 0.004 0.000 1.005 89 V HN 0.944 nan 8.190 nan 0.000 0.428 90 R N 3.894 124.557 120.500 0.272 0.000 2.229 90 R HA 0.674 5.014 4.340 -0.000 0.000 0.332 90 R C 0.035 176.517 176.300 0.302 0.000 0.989 90 R CA -0.605 55.662 56.100 0.278 0.000 0.842 90 R CB 0.947 31.389 30.300 0.238 0.000 1.119 90 R HN 0.968 nan 8.270 nan 0.000 0.456 91 I N 0.828 121.600 120.570 0.336 0.000 2.945 91 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 91 I C 0.736 177.024 176.117 0.285 0.000 1.093 91 I CA -0.572 60.919 61.300 0.318 0.000 1.336 91 I CB 1.310 39.485 38.000 0.291 0.000 1.435 91 I HN 0.663 nan 8.210 nan 0.000 0.593 92 K N 1.938 122.491 120.400 0.254 0.000 2.118 92 K HA 0.153 4.473 4.320 -0.000 0.000 0.214 92 K C 0.466 177.212 176.600 0.244 0.000 1.023 92 K CA 0.217 56.625 56.287 0.202 0.000 0.948 92 K CB 0.088 32.665 32.500 0.128 0.000 0.851 92 K HN 0.731 nan 8.250 nan 0.000 0.455 93 Q N 0.389 120.341 119.800 0.253 0.000 2.294 93 Q HA 0.218 4.558 4.340 -0.000 0.000 0.257 93 Q C 0.426 176.671 176.000 0.408 0.000 0.955 93 Q CA -0.234 55.738 55.803 0.282 0.000 0.936 93 Q CB 1.757 30.605 28.738 0.184 0.000 1.188 93 Q HN 0.475 nan 8.270 nan 0.000 0.420 94 A N 3.779 126.865 122.820 0.443 0.000 1.917 94 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 94 A C 0.767 178.585 177.584 0.390 0.000 1.182 94 A CA 1.235 53.544 52.037 0.453 0.000 0.633 94 A CB -0.531 18.834 19.000 0.609 0.000 0.819 94 A HN 1.183 nan 8.150 nan 0.000 0.448 95 A N -1.874 121.073 122.820 0.212 0.000 2.433 95 A HA -0.033 4.287 4.320 -0.000 0.000 0.685 95 A C -0.076 177.338 177.584 -0.283 0.000 0.139 95 A CA 0.574 52.571 52.037 -0.066 0.000 0.033 95 A CB -1.541 17.401 19.000 -0.097 0.000 3.970 95 A HN 0.595 nan 8.150 nan 0.000 0.547 96 K N 0.651 120.705 120.400 -0.578 0.000 2.230 96 K HA 0.551 4.871 4.320 -0.000 0.000 0.253 96 K C 1.009 177.429 176.600 -0.299 0.000 1.008 96 K CA 0.752 56.670 56.287 -0.614 0.000 0.910 96 K CB 0.712 32.759 32.500 -0.755 0.000 0.994 96 K HN 1.514 nan 8.250 nan 0.000 0.495 97 G N -1.163 107.504 108.800 -0.221 0.000 2.706 97 G HA2 0.613 4.573 3.960 -0.000 0.000 0.307 97 G HA3 0.613 4.573 3.960 -0.000 0.000 0.307 97 G C -0.625 174.239 174.900 -0.060 0.000 1.307 97 G CA -0.244 44.798 45.100 -0.096 0.000 0.790 97 G HN 0.847 nan 8.290 nan 0.000 0.503 98 G N -1.995 106.804 108.800 -0.000 0.000 2.710 98 G HA2 0.366 4.326 3.960 -0.000 0.000 0.668 98 G HA3 0.366 4.326 3.960 -0.000 0.000 0.668 98 G C 1.166 176.031 174.900 -0.058 0.000 1.320 98 G CA 0.818 45.921 45.100 0.006 0.000 0.860 98 G HN 2.073 nan 8.290 nan 0.000 0.538 99 A N -0.430 122.362 122.820 -0.045 0.000 1.948 99 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 99 A C 2.378 179.920 177.584 -0.071 0.000 1.177 99 A CA 2.491 54.492 52.037 -0.061 0.000 0.636 99 A CB -0.256 18.753 19.000 0.016 0.000 0.815 99 A HN 0.742 nan 8.150 nan 0.000 0.449 100 R N -2.398 118.071 120.500 -0.052 0.000 2.225 100 R HA 0.296 4.636 4.340 -0.000 0.000 0.194 100 R C 0.592 176.839 176.300 -0.087 0.000 0.957 100 R CA 0.528 56.597 56.100 -0.051 0.000 1.042 100 R CB 0.295 30.576 30.300 -0.031 0.000 1.004 100 R HN 0.738 nan 8.270 nan 0.000 0.509 101 G N 2.682 111.419 108.800 -0.106 0.000 2.898 101 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.267 101 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.267 101 G C -0.605 174.182 174.900 -0.187 0.000 1.061 101 G CA 0.033 45.046 45.100 -0.146 0.000 1.230 101 G HN 0.350 nan 8.290 nan 0.000 0.569 102 Q N -0.353 119.322 119.800 -0.208 0.000 2.565 102 Q HA 0.694 5.034 4.340 -0.000 0.000 0.294 102 Q C -0.421 175.417 176.000 -0.271 0.000 1.005 102 Q CA -1.550 54.121 55.803 -0.221 0.000 0.771 102 Q CB 1.513 30.201 28.738 -0.083 0.000 1.486 102 Q HN 0.374 nan 8.270 nan 0.000 0.422 103 W N 0.685 121.941 121.300 -0.074 0.000 2.158 103 W HA 0.506 5.166 4.660 -0.000 0.000 0.339 103 W C 0.417 176.830 176.519 -0.176 0.000 1.294 103 W CA -0.178 57.102 57.345 -0.108 0.000 1.231 103 W CB 0.751 30.173 29.460 -0.063 0.000 1.143 103 W HN 0.720 nan 8.180 nan 0.000 0.571 104 A N 2.390 125.224 122.820 0.024 0.000 2.286 104 A HA 0.852 5.172 4.320 -0.000 0.000 0.286 104 A C 0.495 177.888 177.584 -0.318 0.000 1.097 104 A CA 0.385 52.348 52.037 -0.122 0.000 0.821 104 A CB 0.257 19.078 19.000 -0.297 0.000 1.076 104 A HN 1.399 nan 8.150 nan 0.000 0.490 105 G N -0.518 108.073 108.800 -0.348 0.000 2.525 105 G HA2 0.366 4.326 3.960 -0.000 0.000 0.685 105 G HA3 0.366 4.326 3.960 -0.000 0.000 0.685 105 G C -0.060 174.493 174.900 -0.578 0.000 1.290 105 G CA -0.129 44.478 45.100 -0.821 0.000 0.915 105 G HN 2.047 nan 8.290 nan 0.000 0.548 106 S N -0.048 115.374 115.700 -0.464 0.000 2.608 106 S HA 0.759 5.229 4.470 -0.000 0.000 0.261 106 S C 1.728 176.265 174.600 -0.106 0.000 1.314 106 S CA 0.914 59.042 58.200 -0.121 0.000 0.992 106 S CB 1.027 64.275 63.200 0.079 0.000 0.935 106 S HN 2.882 nan 8.310 nan 0.000 0.564 107 G N 1.159 109.950 108.800 -0.015 0.000 2.574 107 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.286 107 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.286 107 G C 0.847 175.736 174.900 -0.019 0.000 1.212 107 G CA 0.609 45.714 45.100 0.008 0.000 0.979 107 G HN 1.906 nan 8.290 nan 0.000 0.557 108 A N 0.614 123.437 122.820 0.005 0.000 2.238 108 A HA 0.609 4.928 4.320 -0.000 0.000 0.208 108 A C 2.018 179.608 177.584 0.010 0.000 1.177 108 A CA 1.783 53.832 52.037 0.020 0.000 0.804 108 A CB -0.992 18.037 19.000 0.048 0.000 0.823 108 A HN 2.893 nan 8.150 nan 0.000 0.482 109 G N -1.576 107.154 108.800 -0.118 0.000 2.661 109 G HA2 0.049 4.009 3.960 -0.000 0.000 0.685 109 G HA3 0.049 4.009 3.960 -0.000 0.000 0.685 109 G C -0.709 174.077 174.900 -0.191 0.000 1.298 109 G CA -0.602 44.341 45.100 -0.262 0.000 0.855 109 G HN 0.478 nan 8.290 nan 0.000 0.560 110 F N 1.371 121.326 119.950 0.007 0.000 2.361 110 F HA 0.462 4.989 4.527 -0.000 0.000 0.364 110 F C 0.902 176.467 175.800 -0.391 0.000 1.117 110 F CA -1.302 56.623 58.000 -0.125 0.000 1.071 110 F CB 1.297 40.275 39.000 -0.037 0.000 1.188 110 F HN 0.429 nan 8.300 nan 0.000 0.464 111 E N 3.857 123.701 120.200 -0.594 0.000 2.373 111 E HA 0.244 4.594 4.350 -0.000 0.000 0.267 111 E C -0.070 176.106 176.600 -0.705 0.000 1.032 111 E CA -0.406 55.139 56.400 -1.425 0.000 0.889 111 E CB 0.994 30.044 29.700 -1.082 0.000 0.984 111 E HN 0.362 nan 8.360 nan 0.000 0.425 112 R N 1.009 121.099 120.500 -0.683 0.000 2.445 112 R HA 0.434 4.774 4.340 -0.000 0.000 0.308 112 R C -0.311 176.012 176.300 0.039 0.000 0.961 112 R CA -0.817 55.254 56.100 -0.048 0.000 0.862 112 R CB 1.504 32.011 30.300 0.345 0.000 1.144 112 R HN 0.532 nan 8.270 nan 0.000 0.447 113 A N 2.702 125.542 122.820 0.032 0.000 2.483 113 A HA 0.069 4.389 4.320 -0.000 0.000 0.238 113 A C 0.235 177.900 177.584 0.135 0.000 1.070 113 A CA -0.073 51.996 52.037 0.053 0.000 0.770 113 A CB 0.099 19.103 19.000 0.006 0.000 1.008 113 A HN 0.682 nan 8.150 nan 0.000 0.497 114 E N 0.050 120.334 120.200 0.140 0.000 2.422 114 E HA 0.345 4.695 4.350 -0.000 0.000 0.260 114 E C 1.123 177.799 176.600 0.128 0.000 1.108 114 E CA 0.853 57.353 56.400 0.166 0.000 0.943 114 E CB 0.243 30.027 29.700 0.140 0.000 0.961 114 E HN 1.347 nan 8.360 nan 0.000 0.443 115 G N 1.578 110.474 108.800 0.160 0.000 2.179 115 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 115 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 115 G C 0.683 175.624 174.900 0.068 0.000 1.010 115 G CA 0.574 45.751 45.100 0.129 0.000 0.736 115 G HN 0.411 nan 8.290 nan 0.000 0.513 116 S N -1.199 114.512 115.700 0.018 0.000 2.556 116 S HA 0.411 4.881 4.470 -0.000 0.000 0.216 116 S C 0.034 174.274 174.600 -0.601 0.000 0.970 116 S CA 0.266 58.277 58.200 -0.315 0.000 0.912 116 S CB 0.200 63.103 63.200 -0.496 0.000 0.790 116 S HN 0.544 nan 8.310 nan 0.000 0.504 117 Y N -0.062 120.330 120.300 0.153 0.000 2.504 117 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 117 Y C -0.467 175.544 175.900 0.184 0.000 1.023 117 Y CA -1.075 57.119 58.100 0.157 0.000 1.020 117 Y CB 1.060 39.699 38.460 0.299 0.000 1.282 117 Y HN -0.095 nan 8.280 nan 0.000 0.454 118 I N 3.051 123.767 120.570 0.243 0.000 2.441 118 I HA 0.371 4.541 4.170 -0.000 0.000 0.295 118 I C -1.159 175.093 176.117 0.225 0.000 0.994 118 I CA -0.802 60.641 61.300 0.238 0.000 1.144 118 I CB 1.309 39.393 38.000 0.140 0.000 1.314 118 I HN 0.534 nan 8.210 nan 0.000 0.445 119 Y N 6.089 126.522 120.300 0.222 0.000 2.409 119 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 119 Y C -0.193 175.790 175.900 0.140 0.000 1.033 119 Y CA -0.705 57.518 58.100 0.206 0.000 1.094 119 Y CB 2.105 40.649 38.460 0.140 0.000 1.210 119 Y HN 0.390 nan 8.280 nan 0.000 0.456 120 I N 2.626 123.359 120.570 0.272 0.000 2.533 120 I HA 0.888 5.058 4.170 -0.000 0.000 0.290 120 I C -1.421 174.822 176.117 0.210 0.000 1.056 120 I CA -0.354 61.065 61.300 0.198 0.000 1.057 120 I CB 1.123 39.205 38.000 0.137 0.000 1.240 120 I HN 0.708 nan 8.210 nan 0.000 0.423 121 A N 7.456 130.379 122.820 0.171 0.000 2.601 121 A HA 0.792 5.112 4.320 -0.000 0.000 0.291 121 A C -3.031 174.594 177.584 0.067 0.000 1.075 121 A CA -1.221 50.902 52.037 0.145 0.000 0.671 121 A CB 1.469 20.543 19.000 0.123 0.000 1.277 121 A HN 0.422 nan 8.150 nan 0.000 0.417 122 P HA 0.010 nan 4.420 nan 0.000 0.267 122 P C -0.557 176.651 177.300 -0.153 0.000 1.200 122 P CA 0.098 62.969 63.100 -0.381 0.000 0.772 122 P CB 0.365 31.465 31.700 -1.000 0.000 0.855 123 N N 2.981 121.629 118.700 -0.087 0.000 3.178 123 N HA -0.021 4.719 4.740 -0.000 0.000 0.300 123 N C 0.177 175.655 175.510 -0.054 0.000 1.242 123 N CA -0.112 52.907 53.050 -0.052 0.000 1.192 123 N CB -1.176 37.300 38.487 -0.018 0.000 1.463 123 N HN 0.301 nan 8.380 nan 0.000 0.539 124 N N 0.333 118.995 118.700 -0.064 0.000 2.184 124 N HA 0.186 4.926 4.740 -0.000 0.000 0.234 124 N C 0.870 176.397 175.510 0.028 0.000 1.282 124 N CA 0.174 53.209 53.050 -0.026 0.000 0.877 124 N CB 0.183 38.639 38.487 -0.052 0.000 1.184 124 N HN 0.226 nan 8.380 nan 0.000 0.510 125 G N 0.509 109.311 108.800 0.003 0.000 2.195 125 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.224 125 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.224 125 G C 0.641 175.575 174.900 0.056 0.000 0.990 125 G CA 0.264 45.373 45.100 0.016 0.000 0.639 125 G HN 0.313 nan 8.290 nan 0.000 0.514 126 L N 0.855 122.120 121.223 0.070 0.000 2.127 126 L HA 0.227 4.567 4.340 -0.000 0.000 0.211 126 L C 2.293 179.184 176.870 0.036 0.000 1.089 126 L CA 2.267 57.171 54.840 0.108 0.000 0.757 126 L CB -0.282 41.821 42.059 0.073 0.000 0.899 126 L HN 0.417 nan 8.230 nan 0.000 0.434 127 L N -1.292 119.892 121.223 -0.065 0.000 2.612 127 L HA -0.003 4.336 4.340 -0.000 0.000 0.230 127 L C 1.910 178.640 176.870 -0.233 0.000 1.140 127 L CA 0.113 54.859 54.840 -0.156 0.000 0.896 127 L CB -0.922 41.034 42.059 -0.173 0.000 1.065 127 L HN 0.208 nan 8.230 nan 0.000 0.447 128 T N -0.095 114.258 114.554 -0.334 0.000 2.597 128 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 128 T C 2.021 176.505 174.700 -0.360 0.000 1.053 128 T CA 2.479 64.261 62.100 -0.530 0.000 1.165 128 T CB -0.257 67.813 68.868 -1.330 0.000 0.863 128 T HN 0.574 nan 8.240 nan 0.000 0.427 129 T N 0.199 114.595 114.554 -0.262 0.000 2.985 129 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 129 T C 2.029 176.670 174.700 -0.099 0.000 1.076 129 T CA 0.588 62.611 62.100 -0.129 0.000 1.135 129 T CB -0.713 68.147 68.868 -0.012 0.000 0.890 129 T HN 0.179 nan 8.240 nan 0.000 0.480 130 V N 1.974 121.812 119.914 -0.127 0.000 2.287 130 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 130 V C 2.759 178.833 176.094 -0.033 0.000 1.053 130 V CA 1.809 64.035 62.300 -0.123 0.000 1.027 130 V CB -0.708 30.771 31.823 -0.574 0.000 0.646 130 V HN 0.494 nan 8.190 nan 0.000 0.447 131 L N -0.506 120.655 121.223 -0.104 0.000 2.109 131 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 131 L C 2.550 179.431 176.870 0.019 0.000 1.086 131 L CA 1.709 56.546 54.840 -0.005 0.000 0.760 131 L CB -0.603 41.423 42.059 -0.055 0.000 0.910 131 L HN 0.432 nan 8.230 nan 0.000 0.437 132 E N 0.671 120.836 120.200 -0.059 0.000 2.072 132 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 132 E C 1.796 178.337 176.600 -0.098 0.000 0.985 132 E CA 1.266 57.622 56.400 -0.073 0.000 0.801 132 E CB 0.202 29.838 29.700 -0.107 0.000 0.750 132 E HN 0.513 nan 8.360 nan 0.000 0.452 133 E N -1.365 118.740 120.200 -0.159 0.000 2.400 133 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 133 E C 1.470 177.829 176.600 -0.402 0.000 1.012 133 E CA 0.248 56.468 56.400 -0.300 0.000 0.875 133 E CB 0.341 29.807 29.700 -0.391 0.000 0.859 133 E HN 0.391 nan 8.360 nan 0.000 0.498 134 H N -0.682 118.377 119.070 -0.018 0.000 2.855 134 H HA 0.213 4.769 4.556 -0.000 0.000 0.259 134 H C 1.104 176.469 175.328 0.061 0.000 0.972 134 H CA 0.701 56.767 56.048 0.029 0.000 1.213 134 H CB 1.068 30.859 29.762 0.048 0.000 1.451 134 H HN 0.151 nan 8.280 nan 0.000 0.484 135 G N 1.382 110.276 108.800 0.157 0.000 2.877 135 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.279 135 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.279 135 G C -0.701 174.356 174.900 0.262 0.000 1.431 135 G CA 0.046 45.234 45.100 0.148 0.000 0.883 135 G HN 0.562 nan 8.290 nan 0.000 0.547 136 Y N -2.978 117.354 120.300 0.053 0.000 2.597 136 Y HA 0.765 5.315 4.550 -0.000 0.000 0.340 136 Y C 0.634 176.565 175.900 0.052 0.000 1.097 136 Y CA -1.311 56.827 58.100 0.064 0.000 1.037 136 Y CB 1.050 39.535 38.460 0.040 0.000 1.305 136 Y HN 0.436 nan 8.280 nan 0.000 0.463 137 L N 0.713 122.023 121.223 0.145 0.000 2.425 137 L HA 0.311 4.651 4.340 -0.000 0.000 0.215 137 L C -0.253 176.675 176.870 0.096 0.000 1.065 137 L CA 0.472 55.344 54.840 0.054 0.000 0.842 137 L CB 0.334 42.453 42.059 0.100 0.000 1.033 137 L HN 0.854 nan 8.230 nan 0.000 0.474 138 E N -0.569 119.779 120.200 0.248 0.000 2.375 138 E HA 0.714 5.064 4.350 -0.000 0.000 0.280 138 E C -1.405 175.262 176.600 0.112 0.000 0.972 138 E CA -0.985 55.502 56.400 0.144 0.000 0.782 138 E CB 2.237 32.036 29.700 0.165 0.000 1.229 138 E HN -0.081 nan 8.360 nan 0.000 0.439 139 A N 1.832 124.505 122.820 -0.245 0.000 2.459 139 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 139 A C -2.003 175.258 177.584 -0.537 0.000 1.039 139 A CA -0.632 51.251 52.037 -0.257 0.000 0.698 139 A CB 0.908 19.738 19.000 -0.282 0.000 1.261 139 A HN 0.533 nan 8.150 nan 0.000 0.405 140 Y N 0.173 120.493 120.300 0.034 0.000 2.512 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.348 140 Y C 0.288 176.201 175.900 0.022 0.000 0.990 140 Y CA -0.643 57.478 58.100 0.036 0.000 1.033 140 Y CB 1.856 40.350 38.460 0.056 0.000 1.259 140 Y HN 0.796 nan 8.280 nan 0.000 0.461 141 E N 1.405 121.704 120.200 0.165 0.000 2.338 141 E HA 0.349 4.699 4.350 -0.000 0.000 0.272 141 E C -1.226 175.440 176.600 0.110 0.000 1.029 141 E CA -0.346 56.116 56.400 0.104 0.000 0.872 141 E CB 0.862 30.605 29.700 0.073 0.000 1.015 141 E HN 0.459 nan 8.360 nan 0.000 0.417 142 V N 5.226 125.185 119.914 0.075 0.000 2.320 142 V HA 0.113 4.233 4.120 -0.000 0.000 0.265 142 V C 0.928 177.021 176.094 -0.003 0.000 1.048 142 V CA 0.255 62.576 62.300 0.036 0.000 0.865 142 V CB 0.517 32.357 31.823 0.027 0.000 1.043 142 V HN 0.932 nan 8.190 nan 0.000 0.474 143 T N -0.663 113.884 114.554 -0.012 0.000 2.993 143 T HA 0.113 4.463 4.350 -0.000 0.000 0.260 143 T C 0.937 175.605 174.700 -0.053 0.000 0.939 143 T CA 0.372 62.456 62.100 -0.026 0.000 0.886 143 T CB 0.390 69.262 68.868 0.006 0.000 1.209 143 T HN 0.481 nan 8.240 nan 0.000 0.518 144 S N 3.295 118.956 115.700 -0.066 0.000 2.516 144 S HA 0.252 4.722 4.470 -0.000 0.000 0.282 144 S C -1.711 172.802 174.600 -0.145 0.000 1.286 144 S CA -1.114 57.038 58.200 -0.080 0.000 1.066 144 S CB 0.897 64.063 63.200 -0.058 0.000 0.884 144 S HN 0.080 nan 8.310 nan 0.000 0.491 145 P HA 0.019 nan 4.420 nan 0.000 0.234 145 P C 0.896 178.087 177.300 -0.181 0.000 1.167 145 P CA 0.474 63.499 63.100 -0.124 0.000 0.763 145 P CB 0.145 31.801 31.700 -0.073 0.000 0.835 146 K N -0.303 119.962 120.400 -0.225 0.000 2.283 146 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 146 K C 1.584 177.700 176.600 -0.807 0.000 1.048 146 K CA 1.227 57.301 56.287 -0.355 0.000 0.948 146 K CB -0.649 31.727 32.500 -0.207 0.000 0.742 146 K HN 0.241 nan 8.250 nan 0.000 0.458 147 V N -2.389 117.081 119.914 -0.740 0.000 3.451 147 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 147 V C 0.567 176.447 176.094 -0.358 0.000 1.502 147 V CA -0.555 61.239 62.300 -0.843 0.000 1.026 147 V CB -0.407 30.905 31.823 -0.852 0.000 0.840 147 V HN 0.088 nan 8.190 nan 0.000 0.437 148 I N -3.046 117.362 120.570 -0.269 0.000 3.042 148 I HA 0.820 4.990 4.170 -0.000 0.000 0.310 148 I C -3.010 173.017 176.117 -0.151 0.000 1.117 148 I CA -2.815 58.375 61.300 -0.183 0.000 1.003 148 I CB 1.723 39.612 38.000 -0.185 0.000 1.228 148 I HN -0.209 nan 8.210 nan 0.000 0.443 149 P HA 0.151 nan 4.420 nan 0.000 0.268 149 P C -0.187 177.060 177.300 -0.088 0.000 1.205 149 P CA 0.041 63.082 63.100 -0.098 0.000 0.771 149 P CB 0.652 32.297 31.700 -0.092 0.000 0.858 150 E N 1.153 121.315 120.200 -0.063 0.000 2.150 150 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 150 E C 0.203 176.785 176.600 -0.030 0.000 0.985 150 E CA 1.096 57.469 56.400 -0.045 0.000 0.814 150 E CB 0.039 29.719 29.700 -0.033 0.000 0.752 150 E HN 0.572 nan 8.360 nan 0.000 0.466 151 Q N 1.343 121.128 119.800 -0.024 0.000 2.644 151 Q HA 0.244 4.584 4.340 -0.000 0.000 0.245 151 Q C -2.429 173.571 176.000 -0.001 0.000 1.064 151 Q CA -1.768 54.033 55.803 -0.004 0.000 0.860 151 Q CB 1.221 29.962 28.738 0.004 0.000 1.145 151 Q HN 0.060 nan 8.270 nan 0.000 0.515 152 P HA 0.019 nan 4.420 nan 0.000 0.275 152 P C -0.251 177.112 177.300 0.105 0.000 1.227 152 P CA -0.349 62.752 63.100 0.001 0.000 0.781 152 P CB 0.840 32.472 31.700 -0.114 0.000 0.906 153 E N 4.332 124.596 120.200 0.107 0.000 2.493 153 E HA -0.009 4.341 4.350 -0.000 0.000 0.255 153 E C -1.618 175.118 176.600 0.226 0.000 0.999 153 E CA -1.140 55.351 56.400 0.151 0.000 0.934 153 E CB -0.044 29.755 29.700 0.166 0.000 0.940 153 E HN 0.275 nan 8.360 nan 0.000 0.473 154 P HA -0.174 nan 4.420 nan 0.000 0.215 154 P C 0.754 178.019 177.300 -0.057 0.000 1.157 154 P CA 1.951 65.076 63.100 0.041 0.000 0.874 154 P CB 0.078 31.784 31.700 0.009 0.000 0.790 155 T N -6.003 108.569 114.554 0.031 0.000 3.144 155 T HA 0.115 4.465 4.350 -0.000 0.000 0.249 155 T C 0.361 175.127 174.700 0.110 0.000 1.089 155 T CA 0.003 62.107 62.100 0.007 0.000 0.989 155 T CB -0.682 68.184 68.868 -0.004 0.000 0.992 155 T HN -0.136 nan 8.240 nan 0.000 0.540 156 F N 1.365 121.351 119.950 0.061 0.000 2.688 156 F HA 0.468 4.995 4.527 -0.000 0.000 0.376 156 F C 0.023 175.899 175.800 0.127 0.000 1.428 156 F CA -2.801 55.255 58.000 0.093 0.000 1.156 156 F CB -0.044 39.002 39.000 0.078 0.000 1.141 156 F HN -0.010 nan 8.300 nan 0.000 0.521 157 Y N 0.047 120.345 120.300 -0.004 0.000 2.403 157 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 157 Y C 2.446 178.193 175.900 -0.255 0.000 1.143 157 Y CA 1.236 59.107 58.100 -0.381 0.000 1.257 157 Y CB -0.910 36.887 38.460 -1.106 0.000 0.984 157 Y HN 0.310 nan 8.280 nan 0.000 0.550 158 G N -0.471 108.496 108.800 0.278 0.000 2.442 158 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 158 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 158 G C 1.938 177.008 174.900 0.284 0.000 1.141 158 G CA 0.921 46.290 45.100 0.449 0.000 0.763 158 G HN 0.323 nan 8.290 nan 0.000 0.554 159 R N 0.077 120.657 120.500 0.132 0.000 2.055 159 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 159 R C 2.459 178.651 176.300 -0.180 0.000 1.135 159 R CA 1.206 57.180 56.100 -0.211 0.000 0.959 159 R CB -0.138 29.621 30.300 -0.901 0.000 0.854 159 R HN 0.213 nan 8.270 nan 0.000 0.431 160 E N 0.194 120.297 120.200 -0.162 0.000 2.072 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 160 E C 1.650 178.128 176.600 -0.203 0.000 0.985 160 E CA 1.138 57.420 56.400 -0.196 0.000 0.801 160 E CB 0.082 29.644 29.700 -0.230 0.000 0.750 160 E HN 0.377 nan 8.360 nan 0.000 0.452 161 M N -0.387 119.099 119.600 -0.190 0.000 2.313 161 M HA 0.144 4.624 4.480 -0.000 0.000 0.273 161 M C 1.484 177.817 176.300 0.055 0.000 1.049 161 M CA 0.078 55.301 55.300 -0.129 0.000 1.004 161 M CB 0.925 33.400 32.600 -0.208 0.000 1.461 161 M HN -0.105 nan 8.290 nan 0.000 0.514 162 V N -0.952 119.011 119.914 0.081 0.000 3.278 162 V HA 0.298 4.418 4.120 -0.000 0.000 0.215 162 V C 2.254 178.348 176.094 -0.000 0.000 1.287 162 V CA 1.031 63.406 62.300 0.126 0.000 1.302 162 V CB -0.669 31.324 31.823 0.284 0.000 1.228 162 V HN 0.271 nan 8.190 nan 0.000 0.523 163 A N 0.511 123.288 122.820 -0.072 0.000 1.858 163 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 163 A C 2.110 179.557 177.584 -0.229 0.000 1.190 163 A CA 2.192 54.062 52.037 -0.278 0.000 0.617 163 A CB -0.608 18.159 19.000 -0.389 0.000 0.827 163 A HN 0.471 nan 8.150 nan 0.000 0.443 164 I N 0.381 120.850 120.570 -0.168 0.000 2.113 164 I HA -0.167 4.002 4.170 -0.000 0.000 0.238 164 I C -0.399 175.695 176.117 -0.039 0.000 1.070 164 I CA 1.717 62.941 61.300 -0.126 0.000 1.332 164 I CB -1.088 36.855 38.000 -0.096 0.000 1.044 164 I HN 0.269 nan 8.210 nan 0.000 0.402 165 P HA -0.152 nan 4.420 nan 0.000 0.218 165 P C 1.750 179.038 177.300 -0.020 0.000 1.149 165 P CA 1.937 65.026 63.100 -0.017 0.000 0.817 165 P CB -0.213 31.448 31.700 -0.066 0.000 0.785 166 S N 0.359 116.026 115.700 -0.054 0.000 2.383 166 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 166 S C 2.191 176.725 174.600 -0.110 0.000 1.030 166 S CA 1.375 59.532 58.200 -0.072 0.000 1.002 166 S CB -1.366 61.771 63.200 -0.104 0.000 0.829 166 S HN 0.152 nan 8.310 nan 0.000 0.467 167 A N 1.650 124.369 122.820 -0.168 0.000 1.929 167 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 167 A C 2.153 179.613 177.584 -0.205 0.000 1.176 167 A CA 1.204 53.104 52.037 -0.227 0.000 0.628 167 A CB -1.020 17.793 19.000 -0.313 0.000 0.816 167 A HN 0.713 nan 8.150 nan 0.000 0.444 168 H N -0.076 118.918 119.070 -0.127 0.000 2.353 168 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 168 H C 2.076 177.409 175.328 0.008 0.000 1.090 168 H CA 1.760 57.751 56.048 -0.095 0.000 1.327 168 H CB -0.281 29.323 29.762 -0.264 0.000 1.383 168 H HN 0.413 nan 8.280 nan 0.000 0.508 169 L N 0.206 121.494 121.223 0.108 0.000 2.046 169 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 169 L C 2.913 179.807 176.870 0.040 0.000 1.077 169 L CA 1.009 55.908 54.840 0.099 0.000 0.747 169 L CB -0.465 41.630 42.059 0.060 0.000 0.896 169 L HN 0.204 nan 8.230 nan 0.000 0.432 170 A N -0.124 122.684 122.820 -0.020 0.000 1.972 170 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 170 A C 2.340 179.906 177.584 -0.029 0.000 1.169 170 A CA 1.497 53.503 52.037 -0.051 0.000 0.635 170 A CB -0.584 18.355 19.000 -0.100 0.000 0.810 170 A HN 0.391 nan 8.150 nan 0.000 0.446 171 A N -1.772 121.042 122.820 -0.011 0.000 2.235 171 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 171 A C 1.716 179.327 177.584 0.044 0.000 1.172 171 A CA 1.201 53.242 52.037 0.006 0.000 0.786 171 A CB -0.940 18.057 19.000 -0.005 0.000 0.804 171 A HN 1.868 nan 8.150 nan 0.000 0.479 172 G N -1.827 107.007 108.800 0.056 0.000 2.141 172 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 172 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 172 G C 0.055 174.996 174.900 0.069 0.000 0.984 172 G CA -0.027 45.100 45.100 0.044 0.000 0.660 172 G HN 0.683 nan 8.290 nan 0.000 0.525 173 F N 2.523 122.475 119.950 0.002 0.000 2.602 173 F HA 0.466 4.993 4.527 -0.000 0.000 0.385 173 F C -1.337 174.441 175.800 -0.037 0.000 1.063 173 F CA -1.360 56.636 58.000 -0.006 0.000 1.233 173 F CB 0.628 39.640 39.000 0.021 0.000 1.067 173 F HN 0.001 nan 8.300 nan 0.000 0.564 174 P HA -0.071 nan 4.420 nan 0.000 0.263 174 P C 0.552 177.792 177.300 -0.100 0.000 1.195 174 P CA 0.004 62.948 63.100 -0.260 0.000 0.762 174 P CB 0.711 32.185 31.700 -0.376 0.000 0.799 175 L N 4.662 125.854 121.223 -0.051 0.000 2.043 175 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 175 L C 1.999 178.607 176.870 -0.437 0.000 1.075 175 L CA 2.581 57.374 54.840 -0.078 0.000 0.752 175 L CB -1.367 40.698 42.059 0.011 0.000 0.891 175 L HN 0.407 nan 8.230 nan 0.000 0.432 176 S N -1.957 113.403 115.700 -0.567 0.000 2.507 176 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 176 S C 1.543 175.842 174.600 -0.501 0.000 0.988 176 S CA 0.975 58.618 58.200 -0.929 0.000 0.944 176 S CB -0.593 62.387 63.200 -0.366 0.000 0.762 176 S HN 0.677 nan 8.310 nan 0.000 0.526 177 E N 0.861 120.905 120.200 -0.259 0.000 2.474 177 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 177 E C 1.778 178.476 176.600 0.164 0.000 1.039 177 E CA 0.424 56.788 56.400 -0.059 0.000 0.881 177 E CB 0.404 29.980 29.700 -0.206 0.000 0.970 177 E HN 0.630 nan 8.360 nan 0.000 0.486 178 V N -2.295 117.671 119.914 0.087 0.000 2.809 178 V HA 0.202 4.322 4.120 -0.000 0.000 0.256 178 V C 0.865 176.983 176.094 0.040 0.000 1.080 178 V CA 1.069 63.409 62.300 0.067 0.000 1.102 178 V CB -0.203 31.636 31.823 0.026 0.000 0.705 178 V HN 0.180 nan 8.190 nan 0.000 0.475 179 G N 0.575 109.410 108.800 0.059 0.000 2.345 179 G HA2 0.296 4.256 3.960 -0.000 0.000 0.285 179 G HA3 0.296 4.256 3.960 -0.000 0.000 0.285 179 G C -0.612 174.393 174.900 0.174 0.000 1.297 179 G CA -0.705 44.450 45.100 0.092 0.000 0.875 179 G HN 0.807 nan 8.290 nan 0.000 0.506 180 R N -0.160 120.435 120.500 0.159 0.000 2.679 180 R HA 0.533 4.873 4.340 -0.000 0.000 0.269 180 R C -2.548 173.895 176.300 0.238 0.000 1.076 180 R CA -0.963 55.245 56.100 0.179 0.000 1.160 180 R CB 0.114 30.473 30.300 0.099 0.000 1.054 180 R HN 0.262 nan 8.270 nan 0.000 0.507 181 P HA 0.040 nan 4.420 nan 0.000 0.271 181 P C -0.753 176.509 177.300 -0.063 0.000 1.216 181 P CA 0.023 63.086 63.100 -0.061 0.000 0.771 181 P CB 0.536 32.202 31.700 -0.057 0.000 0.864 182 L N 2.700 123.844 121.223 -0.132 0.000 2.307 182 L HA 0.307 4.647 4.340 -0.000 0.000 0.282 182 L C 1.096 177.913 176.870 -0.087 0.000 1.051 182 L CA -0.608 54.171 54.840 -0.102 0.000 0.804 182 L CB 0.796 42.786 42.059 -0.115 0.000 1.197 182 L HN 0.333 nan 8.230 nan 0.000 0.431 183 E N 1.009 121.153 120.200 -0.093 0.000 2.392 183 E HA -0.062 4.287 4.350 -0.000 0.000 0.256 183 E C 0.034 176.596 176.600 -0.064 0.000 1.145 183 E CA -0.185 56.192 56.400 -0.037 0.000 0.929 183 E CB 1.102 30.821 29.700 0.031 0.000 0.998 183 E HN 0.567 nan 8.360 nan 0.000 0.442 184 D N 0.568 121.018 120.400 0.083 0.000 2.123 184 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 184 D C 1.814 178.136 176.300 0.036 0.000 0.992 184 D CA 1.415 55.485 54.000 0.118 0.000 0.833 184 D CB 0.088 40.998 40.800 0.184 0.000 0.954 184 D HN 0.578 nan 8.370 nan 0.000 0.455 185 H N -0.023 119.060 119.070 0.021 0.000 2.521 185 H HA 0.027 4.583 4.556 -0.000 0.000 0.286 185 H C 1.080 176.406 175.328 -0.002 0.000 1.034 185 H CA 1.044 57.095 56.048 0.006 0.000 1.278 185 H CB -0.304 29.462 29.762 0.007 0.000 1.386 185 H HN 0.365 nan 8.280 nan 0.000 0.567 186 E N 0.932 120.815 120.200 -0.527 0.000 2.478 186 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 186 E C 0.254 176.750 176.600 -0.173 0.000 1.045 186 E CA -0.098 56.088 56.400 -0.356 0.000 0.868 186 E CB 0.423 29.897 29.700 -0.376 0.000 0.885 186 E HN 0.501 nan 8.360 nan 0.000 0.505 187 I N 2.323 122.803 120.570 -0.150 0.000 2.301 187 I HA 0.073 4.243 4.170 -0.000 0.000 0.292 187 I C 0.082 176.140 176.117 -0.099 0.000 1.046 187 I CA -0.656 60.564 61.300 -0.133 0.000 1.282 187 I CB 1.097 38.983 38.000 -0.191 0.000 1.409 187 I HN -0.229 nan 8.210 nan 0.000 0.484 188 V N 7.103 126.970 119.914 -0.079 0.000 2.655 188 V HA 0.088 4.208 4.120 -0.000 0.000 0.300 188 V C 0.413 176.454 176.094 -0.088 0.000 1.044 188 V CA 0.148 62.416 62.300 -0.054 0.000 1.095 188 V CB 0.625 32.432 31.823 -0.026 0.000 0.952 188 V HN 0.630 nan 8.190 nan 0.000 0.485 189 R N 3.349 123.800 120.500 -0.082 0.000 2.670 189 R HA 0.623 4.963 4.340 -0.000 0.000 0.289 189 R C -0.593 175.666 176.300 -0.068 0.000 0.965 189 R CA -0.577 55.424 56.100 -0.164 0.000 0.899 189 R CB 1.486 31.691 30.300 -0.158 0.000 1.173 189 R HN 0.604 nan 8.270 nan 0.000 0.456 190 F N -0.373 119.564 119.950 -0.021 0.000 2.378 190 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 190 F C -0.211 175.580 175.800 -0.015 0.000 1.097 190 F CA -1.170 56.820 58.000 -0.016 0.000 1.079 190 F CB 0.570 39.559 39.000 -0.018 0.000 1.240 190 F HN 0.361 nan 8.300 nan 0.000 0.519 191 N N 1.236 120.128 118.700 0.320 0.000 2.444 191 N HA 0.321 5.060 4.740 -0.000 0.000 0.271 191 N C -0.951 174.738 175.510 0.298 0.000 1.069 191 N CA -0.786 52.391 53.050 0.211 0.000 0.965 191 N CB 0.915 39.467 38.487 0.108 0.000 1.092 191 N HN 0.538 nan 8.380 nan 0.000 0.476 192 R N 2.815 123.461 120.500 0.243 0.000 2.254 192 R HA 0.290 4.630 4.340 -0.000 0.000 0.318 192 R C -2.118 174.239 176.300 0.096 0.000 1.031 192 R CA -1.511 54.716 56.100 0.213 0.000 0.905 192 R CB 0.545 30.966 30.300 0.201 0.000 1.050 192 R HN 0.428 nan 8.270 nan 0.000 0.456 193 P HA 0.096 nan 4.420 nan 0.000 0.271 193 P C -1.119 176.202 177.300 0.034 0.000 1.226 193 P CA -0.242 62.877 63.100 0.033 0.000 0.765 193 P CB 1.318 33.025 31.700 0.012 0.000 0.835 194 A N 3.755 126.592 122.820 0.028 0.000 2.322 194 A HA 0.337 4.657 4.320 -0.000 0.000 0.269 194 A C 0.203 177.802 177.584 0.025 0.000 1.094 194 A CA -0.639 51.413 52.037 0.026 0.000 0.807 194 A CB 0.402 19.413 19.000 0.018 0.000 1.047 194 A HN 0.423 nan 8.150 nan 0.000 0.487 195 V N 3.198 123.130 119.914 0.030 0.000 2.508 195 V HA 0.141 4.261 4.120 -0.000 0.000 0.281 195 V C 0.206 176.309 176.094 0.016 0.000 1.041 195 V CA -0.079 62.237 62.300 0.027 0.000 1.016 195 V CB 0.556 32.402 31.823 0.037 0.000 0.984 195 V HN 0.876 nan 8.190 nan 0.000 0.478 196 E N 4.326 124.534 120.200 0.013 0.000 2.204 196 E HA 0.374 4.724 4.350 -0.000 0.000 0.276 196 E C -0.626 175.976 176.600 0.005 0.000 0.974 196 E CA -0.573 55.831 56.400 0.008 0.000 0.815 196 E CB 1.871 31.576 29.700 0.007 0.000 1.119 196 E HN 0.602 nan 8.360 nan 0.000 0.393 197 Q N 1.351 121.152 119.800 0.001 0.000 2.256 197 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 197 Q C -0.841 175.159 176.000 -0.001 0.000 0.916 197 Q CA -0.230 55.572 55.803 -0.002 0.000 0.932 197 Q CB 1.068 29.803 28.738 -0.005 0.000 1.207 197 Q HN 0.298 nan 8.270 nan 0.000 0.426 198 D N 2.102 122.501 120.400 -0.001 0.000 2.375 198 D HA 0.335 4.975 4.640 -0.000 0.000 0.259 198 D C 0.535 176.834 176.300 -0.002 0.000 1.235 198 D CA 0.433 54.432 54.000 -0.001 0.000 0.924 198 D CB 0.332 41.133 40.800 0.001 0.000 1.143 198 D HN 0.748 nan 8.370 nan 0.000 0.529 199 G N 4.154 112.953 108.800 -0.003 0.000 2.565 199 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.295 199 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.295 199 G C 0.678 175.574 174.900 -0.005 0.000 1.165 199 G CA 0.379 45.477 45.100 -0.004 0.000 0.977 199 G HN 0.470 nan 8.290 nan 0.000 0.546 200 E N 1.418 121.615 120.200 -0.006 0.000 2.481 200 E HA 0.508 4.857 4.350 -0.000 0.000 0.198 200 E C 1.340 177.935 176.600 -0.008 0.000 1.027 200 E CA 0.727 57.122 56.400 -0.008 0.000 0.900 200 E CB 0.400 30.095 29.700 -0.008 0.000 0.993 200 E HN 0.938 nan 8.360 nan 0.000 0.482 201 A N 1.151 123.968 122.820 -0.005 0.000 2.340 201 A HA 0.509 4.829 4.320 -0.000 0.000 0.268 201 A C -0.057 177.525 177.584 -0.003 0.000 1.100 201 A CA -0.370 51.665 52.037 -0.003 0.000 0.803 201 A CB 0.337 19.338 19.000 0.001 0.000 1.043 201 A HN 0.149 nan 8.150 nan 0.000 0.488 202 L N 2.282 123.503 121.223 -0.003 0.000 2.289 202 L HA 0.468 4.808 4.340 -0.000 0.000 0.285 202 L C -0.786 176.088 176.870 0.007 0.000 1.049 202 L CA -0.655 54.184 54.840 -0.000 0.000 0.804 202 L CB 1.577 43.633 42.059 -0.006 0.000 1.195 202 L HN 0.412 nan 8.230 nan 0.000 0.428 203 V N 2.768 122.688 119.914 0.010 0.000 2.409 203 V HA 0.798 4.918 4.120 -0.000 0.000 0.291 203 V C 0.414 176.519 176.094 0.017 0.000 1.020 203 V CA -0.259 62.050 62.300 0.014 0.000 0.848 203 V CB 1.246 33.075 31.823 0.011 0.000 0.990 203 V HN 0.958 nan 8.190 nan 0.000 0.430 204 G N 3.156 111.969 108.800 0.021 0.000 3.058 204 G HA2 0.833 4.793 3.960 -0.000 0.000 0.282 204 G HA3 0.833 4.793 3.960 -0.000 0.000 0.282 204 G C -0.891 174.021 174.900 0.020 0.000 1.248 204 G CA -0.014 45.100 45.100 0.023 0.000 0.822 204 G HN 1.074 nan 8.290 nan 0.000 0.579 205 V N -2.462 117.462 119.914 0.017 0.000 3.102 205 V HA 0.774 4.894 4.120 -0.000 0.000 0.312 205 V C -0.127 175.977 176.094 0.016 0.000 1.135 205 V CA -1.123 61.185 62.300 0.014 0.000 1.022 205 V CB 1.521 33.345 31.823 0.001 0.000 1.056 205 V HN 0.656 nan 8.190 nan 0.000 0.436 206 V N 3.212 123.140 119.914 0.023 0.000 2.425 206 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 206 V C 1.713 177.814 176.094 0.011 0.000 1.017 206 V CA 0.979 63.296 62.300 0.029 0.000 1.062 206 V CB 0.223 32.066 31.823 0.032 0.000 0.997 206 V HN 1.228 nan 8.190 nan 0.000 0.476 207 S N 3.522 119.230 115.700 0.014 0.000 2.470 207 S HA 0.428 4.898 4.470 -0.000 0.000 0.225 207 S C 0.664 175.264 174.600 -0.000 0.000 1.006 207 S CA 0.390 58.579 58.200 -0.019 0.000 0.934 207 S CB 0.250 63.405 63.200 -0.076 0.000 0.778 207 S HN 1.346 nan 8.310 nan 0.000 0.517 208 A N 0.452 123.291 122.820 0.032 0.000 2.599 208 A HA 0.587 4.907 4.320 -0.000 0.000 0.294 208 A C -1.340 176.145 177.584 -0.166 0.000 1.055 208 A CA -0.837 51.166 52.037 -0.057 0.000 0.683 208 A CB 0.556 19.525 19.000 -0.052 0.000 1.278 208 A HN 0.185 nan 8.150 nan 0.000 0.412 209 I N 1.945 122.347 120.570 -0.281 0.000 2.342 209 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 209 I C -0.115 175.522 176.117 -0.799 0.000 1.010 209 I CA -0.097 60.932 61.300 -0.452 0.000 1.308 209 I CB 1.076 38.862 38.000 -0.357 0.000 1.400 209 I HN 0.756 nan 8.210 nan 0.000 0.488 210 D N 6.816 126.739 120.400 -0.795 0.000 2.422 210 D HA 0.112 4.752 4.640 -0.000 0.000 0.227 210 D C 0.075 176.088 176.300 -0.478 0.000 1.190 210 D CA -0.081 53.409 54.000 -0.850 0.000 0.905 210 D CB 0.262 40.431 40.800 -1.052 0.000 1.034 210 D HN 0.273 nan 8.370 nan 0.000 0.507 211 H N 3.772 122.697 119.070 -0.242 0.000 2.551 211 H HA 0.208 4.764 4.556 -0.000 0.000 0.358 211 H C -1.436 173.597 175.328 -0.492 0.000 1.151 211 H CA -1.650 54.267 56.048 -0.218 0.000 1.374 211 H CB 0.900 30.573 29.762 -0.147 0.000 1.473 211 H HN 0.452 nan 8.280 nan 0.000 0.574 212 P HA 0.055 nan 4.420 nan 0.000 0.257 212 P C 0.459 177.602 177.300 -0.261 0.000 1.325 212 P CA 0.262 63.148 63.100 -0.358 0.000 0.850 212 P CB -0.047 31.404 31.700 -0.416 0.000 1.324 213 F N 0.286 120.261 119.950 0.042 0.000 2.416 213 F HA 0.317 4.844 4.527 -0.000 0.000 0.296 213 F C 1.932 177.528 175.800 -0.340 0.000 1.099 213 F CA 0.719 58.658 58.000 -0.101 0.000 1.427 213 F CB -1.242 37.649 39.000 -0.182 0.000 1.079 213 F HN 0.083 nan 8.300 nan 0.000 0.536 214 G N 0.885 109.407 108.800 -0.464 0.000 2.160 214 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 214 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 214 G C -0.122 174.524 174.900 -0.423 0.000 1.022 214 G CA -0.237 44.258 45.100 -1.010 0.000 0.741 214 G HN 0.289 nan 8.290 nan 0.000 0.508 215 N N -0.659 117.932 118.700 -0.180 0.000 2.503 215 N HA 0.450 5.190 4.740 -0.000 0.000 0.267 215 N C 0.178 175.645 175.510 -0.070 0.000 1.214 215 N CA -0.141 52.914 53.050 0.009 0.000 0.959 215 N CB 1.722 40.390 38.487 0.302 0.000 1.142 215 N HN 0.092 nan 8.380 nan 0.000 0.455 216 V N 1.964 121.914 119.914 0.061 0.000 2.370 216 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 216 V C -0.683 175.559 176.094 0.246 0.000 1.023 216 V CA -0.710 61.617 62.300 0.046 0.000 0.857 216 V CB 0.595 32.414 31.823 -0.006 0.000 0.985 216 V HN 0.514 nan 8.190 nan 0.000 0.443 217 W N 3.241 124.504 121.300 -0.062 0.000 2.520 217 W HA 0.669 5.329 4.660 -0.000 0.000 0.323 217 W C 0.603 177.070 176.519 -0.088 0.000 1.062 217 W CA -0.906 56.392 57.345 -0.078 0.000 1.215 217 W CB 1.721 31.146 29.460 -0.059 0.000 1.340 217 W HN 0.656 nan 8.180 nan 0.000 0.516 218 T N -0.550 114.060 114.554 0.093 0.000 2.949 218 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 218 T C 0.697 175.387 174.700 -0.017 0.000 1.034 218 T CA -0.752 61.370 62.100 0.035 0.000 1.018 218 T CB 1.325 70.210 68.868 0.028 0.000 1.135 218 T HN 0.379 nan 8.240 nan 0.000 0.532 219 N N 0.328 119.021 118.700 -0.012 0.000 2.370 219 N HA 0.073 4.813 4.740 -0.000 0.000 0.198 219 N C -0.125 175.534 175.510 0.248 0.000 1.156 219 N CA -0.255 52.791 53.050 -0.006 0.000 0.839 219 N CB -0.647 37.823 38.487 -0.028 0.000 0.989 219 N HN 0.695 nan 8.380 nan 0.000 0.468 220 I N 1.795 122.492 120.570 0.212 0.000 2.363 220 I HA 0.025 4.195 4.170 -0.000 0.000 0.292 220 I C 0.815 177.033 176.117 0.168 0.000 1.075 220 I CA -0.355 61.039 61.300 0.156 0.000 1.333 220 I CB 0.147 38.174 38.000 0.044 0.000 1.415 220 I HN 0.165 nan 8.210 nan 0.000 0.502 221 H N 6.532 125.586 119.070 -0.026 0.000 2.547 221 H HA 0.192 4.748 4.556 -0.000 0.000 0.362 221 H C 1.253 176.408 175.328 -0.288 0.000 1.181 221 H CA -0.320 55.506 56.048 -0.370 0.000 1.376 221 H CB 1.199 30.699 29.762 -0.436 0.000 1.488 221 H HN 0.618 nan 8.280 nan 0.000 0.583 222 R N 0.903 120.859 120.500 -0.907 0.000 2.134 222 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 222 R C 1.882 177.983 176.300 -0.331 0.000 1.143 222 R CA 2.745 58.481 56.100 -0.606 0.000 0.957 222 R CB -0.606 29.291 30.300 -0.672 0.000 0.867 222 R HN 0.809 nan 8.270 nan 0.000 0.441 223 T N -1.667 112.776 114.554 -0.184 0.000 2.867 223 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 223 T C 1.419 176.100 174.700 -0.032 0.000 1.057 223 T CA 1.369 63.453 62.100 -0.026 0.000 1.136 223 T CB -0.262 68.657 68.868 0.084 0.000 0.874 223 T HN 0.259 nan 8.240 nan 0.000 0.466 224 D N 1.552 121.943 120.400 -0.015 0.000 2.117 224 D HA 0.003 4.642 4.640 -0.000 0.000 0.197 224 D C 2.205 178.471 176.300 -0.056 0.000 0.987 224 D CA 0.889 54.876 54.000 -0.022 0.000 0.829 224 D CB -0.215 40.588 40.800 0.006 0.000 0.961 224 D HN 0.391 nan 8.370 nan 0.000 0.460 225 L N 0.910 122.073 121.223 -0.099 0.000 2.017 225 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 225 L C 2.440 179.244 176.870 -0.110 0.000 1.073 225 L CA 1.162 55.930 54.840 -0.120 0.000 0.745 225 L CB -0.460 41.489 42.059 -0.184 0.000 0.894 225 L HN -0.021 nan 8.230 nan 0.000 0.432 226 E N 0.361 120.490 120.200 -0.117 0.000 2.097 226 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 226 E C 2.186 178.747 176.600 -0.065 0.000 1.000 226 E CA 1.379 57.722 56.400 -0.095 0.000 0.804 226 E CB 0.000 29.645 29.700 -0.093 0.000 0.740 226 E HN 0.415 nan 8.360 nan 0.000 0.454 227 K N -0.039 120.329 120.400 -0.054 0.000 2.211 227 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 227 K C 1.770 178.348 176.600 -0.037 0.000 1.050 227 K CA 0.977 57.240 56.287 -0.039 0.000 0.945 227 K CB 0.086 32.567 32.500 -0.031 0.000 0.732 227 K HN 0.027 nan 8.250 nan 0.000 0.451 228 A N 0.486 123.281 122.820 -0.043 0.000 2.251 228 A HA 0.235 4.555 4.320 -0.000 0.000 0.209 228 A C 1.128 178.688 177.584 -0.041 0.000 1.187 228 A CA 0.552 52.566 52.037 -0.038 0.000 0.823 228 A CB -0.232 18.745 19.000 -0.038 0.000 0.846 228 A HN 0.361 nan 8.150 nan 0.000 0.486 229 G N -0.460 108.311 108.800 -0.047 0.000 2.198 229 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 229 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 229 G C -0.105 174.762 174.900 -0.055 0.000 1.042 229 G CA 0.411 45.483 45.100 -0.046 0.000 0.791 229 G HN 0.503 nan 8.290 nan 0.000 0.502 230 I N 0.832 121.355 120.570 -0.077 0.000 2.355 230 I HA 0.634 4.804 4.170 -0.000 0.000 0.288 230 I C 0.874 176.904 176.117 -0.145 0.000 0.999 230 I CA -0.241 61.001 61.300 -0.097 0.000 1.163 230 I CB 1.681 39.621 38.000 -0.100 0.000 1.316 230 I HN 0.210 nan 8.210 nan 0.000 0.454 231 G N 4.170 112.889 108.800 -0.135 0.000 2.816 231 G HA2 0.517 4.477 3.960 -0.000 0.000 0.288 231 G HA3 0.517 4.477 3.960 -0.000 0.000 0.288 231 G C -1.284 173.514 174.900 -0.170 0.000 1.334 231 G CA -0.606 44.382 45.100 -0.186 0.000 0.978 231 G HN 0.292 nan 8.290 nan 0.000 0.493 232 Y N 0.055 120.327 120.300 -0.046 0.000 2.811 232 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 232 Y C 1.746 177.629 175.900 -0.027 0.000 1.247 232 Y CA 2.012 60.089 58.100 -0.038 0.000 1.526 232 Y CB 0.767 39.203 38.460 -0.042 0.000 1.284 232 Y HN 1.140 nan 8.280 nan 0.000 0.586 233 G N 0.764 109.647 108.800 0.138 0.000 2.254 233 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.225 233 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.225 233 G C 0.341 175.264 174.900 0.038 0.000 1.003 233 G CA -0.311 44.834 45.100 0.074 0.000 0.622 233 G HN 1.116 nan 8.290 nan 0.000 0.507 234 A N 0.924 123.753 122.820 0.015 0.000 2.524 234 A HA 0.590 4.910 4.320 -0.000 0.000 0.250 234 A C 0.795 178.384 177.584 0.008 0.000 1.078 234 A CA 0.410 52.446 52.037 -0.001 0.000 0.761 234 A CB 0.031 19.014 19.000 -0.027 0.000 1.012 234 A HN 0.539 nan 8.150 nan 0.000 0.500 235 R N 1.670 122.177 120.500 0.013 0.000 2.421 235 R HA 0.350 4.690 4.340 -0.000 0.000 0.305 235 R C -0.756 175.554 176.300 0.016 0.000 1.039 235 R CA 0.323 56.434 56.100 0.020 0.000 1.003 235 R CB 0.140 30.453 30.300 0.021 0.000 0.959 235 R HN 0.684 nan 8.270 nan 0.000 0.427 236 L N 3.060 124.298 121.223 0.025 0.000 2.342 236 L HA 0.537 4.877 4.340 -0.000 0.000 0.271 236 L C 0.075 176.971 176.870 0.043 0.000 1.008 236 L CA -0.876 53.978 54.840 0.023 0.000 0.818 236 L CB 1.959 44.026 42.059 0.013 0.000 1.296 236 L HN 0.450 nan 8.230 nan 0.000 0.427 237 R N 2.765 123.287 120.500 0.038 0.000 2.295 237 R HA 0.576 4.916 4.340 -0.000 0.000 0.324 237 R C -1.501 174.837 176.300 0.063 0.000 0.968 237 R CA -0.497 55.634 56.100 0.052 0.000 0.837 237 R CB 1.050 31.369 30.300 0.031 0.000 1.133 237 R HN 0.592 nan 8.270 nan 0.000 0.450 238 L N 4.297 125.587 121.223 0.112 0.000 2.298 238 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 238 L C -1.056 175.924 176.870 0.182 0.000 1.013 238 L CA -0.274 54.644 54.840 0.129 0.000 0.824 238 L CB 2.033 44.174 42.059 0.136 0.000 1.221 238 L HN 0.691 nan 8.230 nan 0.000 0.418 239 T N 5.721 120.345 114.554 0.117 0.000 2.794 239 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 239 T C -0.251 174.521 174.700 0.121 0.000 0.987 239 T CA -0.332 61.830 62.100 0.103 0.000 0.993 239 T CB 1.161 70.049 68.868 0.034 0.000 0.939 239 T HN 0.352 nan 8.240 nan 0.000 0.449 240 L N 2.554 123.875 121.223 0.165 0.000 2.325 240 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 240 L C 0.671 177.596 176.870 0.092 0.000 1.023 240 L CA -0.675 54.255 54.840 0.150 0.000 0.811 240 L CB 1.168 43.369 42.059 0.236 0.000 1.249 240 L HN 0.660 nan 8.230 nan 0.000 0.431 241 D N 2.267 122.709 120.400 0.070 0.000 2.983 241 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 241 D C 1.173 177.489 176.300 0.026 0.000 1.174 241 D CA 1.373 55.401 54.000 0.047 0.000 0.831 241 D CB -0.661 40.171 40.800 0.054 0.000 1.104 241 D HN 1.056 nan 8.370 nan 0.000 0.421 242 G N -2.178 106.636 108.800 0.023 0.000 2.200 242 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 242 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 242 G C 1.048 175.943 174.900 -0.009 0.000 0.993 242 G CA 1.073 46.178 45.100 0.008 0.000 0.701 242 G HN 0.818 nan 8.290 nan 0.000 0.524 243 V N -0.927 118.977 119.914 -0.016 0.000 3.177 243 V HA 0.346 4.466 4.120 -0.000 0.000 0.219 243 V C 1.264 177.302 176.094 -0.095 0.000 1.344 243 V CA 0.370 62.642 62.300 -0.047 0.000 1.324 243 V CB 0.205 32.002 31.823 -0.043 0.000 1.165 243 V HN 0.229 nan 8.190 nan 0.000 0.510 244 L N 4.387 125.548 121.223 -0.102 0.000 2.261 244 L HA 0.393 4.733 4.340 -0.000 0.000 0.289 244 L C -2.550 174.121 176.870 -0.331 0.000 1.059 244 L CA -1.224 53.470 54.840 -0.243 0.000 0.816 244 L CB 1.383 43.341 42.059 -0.168 0.000 1.191 244 L HN 0.211 nan 8.230 nan 0.000 0.431 245 P HA 0.511 nan 4.420 nan 0.000 0.293 245 P C -1.274 175.595 177.300 -0.717 0.000 1.291 245 P CA -0.477 62.404 63.100 -0.365 0.000 0.867 245 P CB 1.459 33.039 31.700 -0.199 0.000 1.074 246 F N -0.188 119.773 119.950 0.018 0.000 2.588 246 F HA 0.526 5.053 4.527 -0.000 0.000 0.314 246 F C 0.412 176.231 175.800 0.032 0.000 1.069 246 F CA -0.591 57.431 58.000 0.037 0.000 0.931 246 F CB 2.556 41.593 39.000 0.061 0.000 1.260 246 F HN 0.179 nan 8.300 nan 0.000 0.465 247 E N 1.267 121.593 120.200 0.211 0.000 2.275 247 E HA 0.815 5.165 4.350 -0.000 0.000 0.270 247 E C -1.418 175.257 176.600 0.125 0.000 0.882 247 E CA -0.986 55.490 56.400 0.127 0.000 0.758 247 E CB 2.562 32.305 29.700 0.073 0.000 1.195 247 E HN 0.763 nan 8.360 nan 0.000 0.419 248 A N 3.247 126.127 122.820 0.100 0.000 2.583 248 A HA 0.570 4.890 4.320 -0.000 0.000 0.292 248 A C -2.899 174.725 177.584 0.067 0.000 1.045 248 A CA -1.260 50.830 52.037 0.088 0.000 0.672 248 A CB 1.282 20.346 19.000 0.106 0.000 1.283 248 A HN 0.352 nan 8.150 nan 0.000 0.419 249 P HA 0.322 nan 4.420 nan 0.000 0.271 249 P C -0.383 176.956 177.300 0.065 0.000 1.218 249 P CA -0.158 62.974 63.100 0.053 0.000 0.780 249 P CB 0.593 32.324 31.700 0.052 0.000 0.901 250 L N 3.618 124.872 121.223 0.052 0.000 2.433 250 L HA 0.234 4.573 4.340 -0.000 0.000 0.275 250 L C 0.338 177.322 176.870 0.189 0.000 1.128 250 L CA 1.021 55.898 54.840 0.063 0.000 0.875 250 L CB -0.487 41.538 42.059 -0.056 0.000 1.171 250 L HN 0.545 nan 8.230 nan 0.000 0.463 251 T N 2.018 116.705 114.554 0.222 0.000 2.916 251 T HA 0.575 4.925 4.350 -0.000 0.000 0.292 251 T C -2.137 172.680 174.700 0.194 0.000 1.055 251 T CA -1.758 60.460 62.100 0.197 0.000 1.009 251 T CB 1.645 70.550 68.868 0.061 0.000 1.118 251 T HN 0.314 nan 8.240 nan 0.000 0.497 252 P HA 0.084 nan 4.420 nan 0.000 0.217 252 P C 0.573 177.769 177.300 -0.174 0.000 1.150 252 P CA 1.023 64.010 63.100 -0.188 0.000 0.832 252 P CB 0.166 31.637 31.700 -0.382 0.000 0.787 253 T N -3.881 110.528 114.554 -0.242 0.000 2.787 253 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 253 T C 0.196 174.627 174.700 -0.448 0.000 1.221 253 T CA -0.648 61.168 62.100 -0.473 0.000 1.006 253 T CB 0.138 68.826 68.868 -0.301 0.000 1.328 253 T HN -0.322 nan 8.240 nan 0.000 0.509 254 F N 1.302 121.075 119.950 -0.295 0.000 2.075 254 F HA 0.092 4.619 4.527 -0.000 0.000 0.297 254 F C 2.807 178.526 175.800 -0.135 0.000 1.113 254 F CA 1.363 59.209 58.000 -0.257 0.000 1.218 254 F CB -1.031 37.798 39.000 -0.286 0.000 0.984 254 F HN 0.635 nan 8.300 nan 0.000 0.472 255 A N -0.092 122.773 122.820 0.075 0.000 2.070 255 A HA -0.167 4.152 4.320 -0.000 0.000 0.220 255 A C 1.761 179.349 177.584 0.007 0.000 1.159 255 A CA 1.718 53.775 52.037 0.033 0.000 0.656 255 A CB -0.832 18.179 19.000 0.018 0.000 0.800 255 A HN 0.306 nan 8.150 nan 0.000 0.453 256 D N 0.316 120.707 120.400 -0.014 0.000 2.265 256 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 256 D C 1.987 178.294 176.300 0.011 0.000 0.977 256 D CA 1.231 55.223 54.000 -0.013 0.000 0.871 256 D CB -0.275 40.506 40.800 -0.032 0.000 0.925 256 D HN 0.487 nan 8.370 nan 0.000 0.485 257 A N -0.024 122.811 122.820 0.025 0.000 2.121 257 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 257 A C 1.675 179.280 177.584 0.036 0.000 1.154 257 A CA 1.684 53.746 52.037 0.041 0.000 0.679 257 A CB -0.293 18.743 19.000 0.059 0.000 0.795 257 A HN 0.350 nan 8.150 nan 0.000 0.458 258 G N -0.478 108.338 108.800 0.026 0.000 2.742 258 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.255 258 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.255 258 G C -0.184 174.728 174.900 0.021 0.000 1.322 258 G CA -0.073 45.039 45.100 0.021 0.000 0.967 258 G HN 0.653 nan 8.290 nan 0.000 0.556 259 E N 1.015 121.229 120.200 0.023 0.000 2.437 259 E HA 0.352 4.702 4.350 -0.000 0.000 0.263 259 E C 0.643 177.255 176.600 0.021 0.000 1.030 259 E CA 0.000 56.412 56.400 0.021 0.000 0.934 259 E CB 0.754 30.468 29.700 0.023 0.000 0.943 259 E HN 0.469 nan 8.360 nan 0.000 0.444 260 I N 2.125 122.703 120.570 0.013 0.000 2.826 260 I HA -0.123 4.047 4.170 -0.000 0.000 0.295 260 I C 1.534 177.660 176.117 0.015 0.000 1.213 260 I CA 1.401 62.706 61.300 0.007 0.000 1.436 260 I CB -0.091 37.908 38.000 -0.001 0.000 1.348 260 I HN 0.974 nan 8.210 nan 0.000 0.570 261 G N 4.226 113.034 108.800 0.014 0.000 2.234 261 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 261 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 261 G C 0.280 175.211 174.900 0.051 0.000 0.997 261 G CA -0.433 44.681 45.100 0.024 0.000 0.623 261 G HN 0.567 nan 8.290 nan 0.000 0.514 262 N N 1.090 119.823 118.700 0.055 0.000 2.453 262 N HA 0.391 5.131 4.740 -0.000 0.000 0.253 262 N C 0.709 176.272 175.510 0.089 0.000 1.252 262 N CA -0.271 52.825 53.050 0.075 0.000 0.917 262 N CB 0.416 38.941 38.487 0.063 0.000 1.117 262 N HN 0.180 nan 8.380 nan 0.000 0.442 263 I N 1.230 121.870 120.570 0.117 0.000 2.533 263 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 263 I C 0.590 176.776 176.117 0.115 0.000 1.109 263 I CA -0.489 60.886 61.300 0.124 0.000 1.412 263 I CB -0.545 37.564 38.000 0.182 0.000 1.396 263 I HN 0.400 nan 8.210 nan 0.000 0.543 264 A N 8.179 131.078 122.820 0.132 0.000 2.331 264 A HA 0.791 5.111 4.320 -0.000 0.000 0.320 264 A C -0.439 177.290 177.584 0.242 0.000 1.138 264 A CA -0.542 51.588 52.037 0.155 0.000 0.790 264 A CB 0.903 19.970 19.000 0.111 0.000 1.206 264 A HN 0.621 nan 8.150 nan 0.000 0.470 265 I N 3.100 123.791 120.570 0.202 0.000 2.378 265 I HA 0.560 4.729 4.170 -0.000 0.000 0.291 265 I C -0.557 175.677 176.117 0.196 0.000 0.992 265 I CA -0.516 60.882 61.300 0.163 0.000 1.154 265 I CB 1.256 39.296 38.000 0.067 0.000 1.315 265 I HN 0.843 nan 8.210 nan 0.000 0.448 266 Y N 4.196 124.468 120.300 -0.048 0.000 2.744 266 Y HA 0.711 5.261 4.550 -0.000 0.000 0.330 266 Y C -1.803 174.042 175.900 -0.092 0.000 1.263 266 Y CA -1.456 56.604 58.100 -0.067 0.000 1.065 266 Y CB 1.127 39.483 38.460 -0.173 0.000 1.306 266 Y HN 0.200 nan 8.280 nan 0.000 0.459 267 L N 3.610 124.832 121.223 -0.000 0.000 2.272 267 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 267 L C -0.430 176.413 176.870 -0.045 0.000 1.032 267 L CA -0.794 53.955 54.840 -0.151 0.000 0.810 267 L CB 1.052 43.042 42.059 -0.116 0.000 1.205 267 L HN 0.819 nan 8.230 nan 0.000 0.422 268 N N 0.836 119.388 118.700 -0.246 0.000 2.294 268 N HA -0.040 4.700 4.740 -0.000 0.000 0.248 268 N C 0.941 176.396 175.510 -0.092 0.000 1.300 268 N CA -0.034 52.945 53.050 -0.119 0.000 0.925 268 N CB 0.353 38.500 38.487 -0.567 0.000 1.188 268 N HN 0.511 nan 8.380 nan 0.000 0.512 269 S N -1.636 114.057 115.700 -0.012 0.000 2.603 269 S HA 0.018 4.487 4.470 -0.000 0.000 0.229 269 S C 0.868 175.486 174.600 0.031 0.000 0.972 269 S CA 0.008 58.237 58.200 0.049 0.000 0.935 269 S CB -0.247 63.040 63.200 0.144 0.000 0.769 269 S HN 0.505 nan 8.310 nan 0.000 0.536 270 R N 0.397 120.849 120.500 -0.081 0.000 2.334 270 R HA 0.349 4.688 4.340 -0.000 0.000 0.212 270 R C 1.553 177.858 176.300 0.009 0.000 0.897 270 R CA 0.527 56.641 56.100 0.022 0.000 1.056 270 R CB -0.679 29.627 30.300 0.010 0.000 1.046 270 R HN 0.599 nan 8.270 nan 0.000 0.513 271 G N 0.533 109.244 108.800 -0.148 0.000 2.134 271 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.209 271 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.209 271 G C -0.531 173.983 174.900 -0.643 0.000 0.993 271 G CA -0.338 44.539 45.100 -0.373 0.000 0.669 271 G HN 0.272 nan 8.290 nan 0.000 0.519 272 Y N -1.001 119.092 120.300 -0.344 0.000 2.429 272 Y HA 0.651 5.201 4.550 -0.000 0.000 0.342 272 Y C 0.588 176.255 175.900 -0.390 0.000 1.004 272 Y CA -1.273 56.635 58.100 -0.321 0.000 1.075 272 Y CB 1.582 39.882 38.460 -0.266 0.000 1.214 272 Y HN 0.181 nan 8.280 nan 0.000 0.455 273 L N 2.700 123.829 121.223 -0.156 0.000 2.601 273 L HA 0.152 4.492 4.340 -0.000 0.000 0.277 273 L C -0.354 176.358 176.870 -0.264 0.000 1.219 273 L CA 1.083 55.791 54.840 -0.221 0.000 0.915 273 L CB -0.373 41.605 42.059 -0.135 0.000 1.160 273 L HN 0.638 nan 8.230 nan 0.000 0.494 274 S N 5.250 120.659 115.700 -0.485 0.000 2.651 274 S HA 0.729 5.199 4.470 -0.000 0.000 0.279 274 S C -1.052 173.282 174.600 -0.443 0.000 1.148 274 S CA -0.619 57.276 58.200 -0.509 0.000 0.837 274 S CB 1.832 64.523 63.200 -0.847 0.000 1.138 274 S HN 0.701 nan 8.310 nan 0.000 0.478 275 I N 0.620 121.132 120.570 -0.096 0.000 2.722 275 I HA 0.806 4.976 4.170 -0.000 0.000 0.295 275 I C -1.401 174.849 176.117 0.223 0.000 1.161 275 I CA -0.482 60.861 61.300 0.071 0.000 1.032 275 I CB 1.654 39.594 38.000 -0.099 0.000 1.244 275 I HN 0.873 nan 8.210 nan 0.000 0.421 276 A N 6.609 129.593 122.820 0.273 0.000 2.588 276 A HA 0.756 5.076 4.320 -0.000 0.000 0.290 276 A C -1.431 176.215 177.584 0.103 0.000 1.136 276 A CA -0.812 51.359 52.037 0.224 0.000 0.681 276 A CB 1.846 21.115 19.000 0.449 0.000 1.282 276 A HN 0.713 nan 8.150 nan 0.000 0.421 277 R N 0.601 121.125 120.500 0.040 0.000 2.540 277 R HA 0.328 4.668 4.340 -0.000 0.000 0.287 277 R C -0.694 175.615 176.300 0.016 0.000 0.980 277 R CA -0.867 55.252 56.100 0.031 0.000 0.966 277 R CB 1.125 31.422 30.300 -0.006 0.000 1.106 277 R HN 0.734 nan 8.270 nan 0.000 0.480 278 N N 1.452 120.172 118.700 0.034 0.000 2.427 278 N HA 0.013 4.752 4.740 -0.000 0.000 0.269 278 N C 0.016 175.497 175.510 -0.049 0.000 1.235 278 N CA 0.854 53.913 53.050 0.014 0.000 0.934 278 N CB 0.535 39.047 38.487 0.042 0.000 1.121 278 N HN 0.755 nan 8.380 nan 0.000 0.480 279 A N 1.769 124.508 122.820 -0.135 0.000 2.783 279 A HA 0.027 4.347 4.320 -0.000 0.000 0.292 279 A C 0.212 177.749 177.584 -0.079 0.000 1.495 279 A CA 1.319 53.277 52.037 -0.131 0.000 0.787 279 A CB -1.991 16.957 19.000 -0.086 0.000 1.017 279 A HN 1.194 nan 8.150 nan 0.000 0.516 280 A N -1.042 121.729 122.820 -0.081 0.000 2.587 280 A HA 0.836 5.156 4.320 -0.000 0.000 0.293 280 A C 0.048 177.585 177.584 -0.078 0.000 1.087 280 A CA 0.467 52.470 52.037 -0.056 0.000 0.692 280 A CB 0.781 19.758 19.000 -0.038 0.000 1.291 280 A HN 1.636 nan 8.150 nan 0.000 0.407 281 S N 0.036 115.690 115.700 -0.076 0.000 2.489 281 S HA 0.357 4.827 4.470 -0.000 0.000 0.277 281 S C 0.791 175.279 174.600 -0.188 0.000 1.230 281 S CA -0.464 57.644 58.200 -0.154 0.000 1.053 281 S CB 0.382 63.504 63.200 -0.129 0.000 0.955 281 S HN 1.071 nan 8.310 nan 0.000 0.488 282 L N 6.574 127.676 121.223 -0.202 0.000 2.102 282 L HA 0.345 4.685 4.340 -0.000 0.000 0.202 282 L C 2.312 179.084 176.870 -0.164 0.000 1.076 282 L CA 2.202 56.947 54.840 -0.160 0.000 0.761 282 L CB -1.202 40.785 42.059 -0.119 0.000 0.921 282 L HN 0.782 nan 8.230 nan 0.000 0.444 283 A N -1.350 121.321 122.820 -0.248 0.000 1.929 283 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 283 A C 2.062 179.611 177.584 -0.058 0.000 1.176 283 A CA 1.468 53.413 52.037 -0.153 0.000 0.628 283 A CB -0.873 17.976 19.000 -0.252 0.000 0.816 283 A HN 0.522 nan 8.150 nan 0.000 0.444 284 Y N 0.091 120.339 120.300 -0.087 0.000 2.163 284 Y HA -0.025 4.524 4.550 -0.000 0.000 0.288 284 Y C -0.122 175.665 175.900 -0.189 0.000 1.136 284 Y CA 1.027 59.030 58.100 -0.162 0.000 1.147 284 Y CB -2.157 36.223 38.460 -0.134 0.000 0.987 284 Y HN 0.280 nan 8.280 nan 0.000 0.509 285 P HA -0.153 nan 4.420 nan 0.000 0.218 285 P C 0.792 178.182 177.300 0.150 0.000 1.149 285 P CA 1.650 64.725 63.100 -0.042 0.000 0.817 285 P CB -0.150 31.388 31.700 -0.269 0.000 0.785 286 Y N -2.558 117.864 120.300 0.203 0.000 2.457 286 Y HA 0.139 4.688 4.550 -0.000 0.000 0.263 286 Y C 0.692 176.776 175.900 0.308 0.000 1.164 286 Y CA -0.725 57.516 58.100 0.235 0.000 1.274 286 Y CB -1.446 37.131 38.460 0.194 0.000 1.097 286 Y HN 0.173 nan 8.280 nan 0.000 0.523 287 H N -0.409 118.803 119.070 0.235 0.000 2.692 287 H HA -0.168 4.387 4.556 -0.000 0.000 0.316 287 H C -0.080 175.347 175.328 0.165 0.000 1.176 287 H CA 0.268 56.424 56.048 0.180 0.000 1.142 287 H CB -1.586 28.258 29.762 0.136 0.000 1.475 287 H HN 0.229 nan 8.280 nan 0.000 0.423 288 L N 1.059 122.423 121.223 0.234 0.000 2.439 288 L HA 0.207 4.547 4.340 -0.000 0.000 0.269 288 L C 0.815 177.758 176.870 0.122 0.000 1.179 288 L CA 0.475 55.419 54.840 0.172 0.000 0.828 288 L CB 0.597 42.745 42.059 0.148 0.000 1.106 288 L HN 0.048 nan 8.230 nan 0.000 0.467 289 K N 2.044 122.503 120.400 0.098 0.000 2.426 289 K HA 0.269 4.589 4.320 -0.000 0.000 0.251 289 K C -0.845 175.781 176.600 0.043 0.000 0.941 289 K CA -0.936 55.395 56.287 0.074 0.000 0.808 289 K CB 2.033 34.582 32.500 0.081 0.000 1.265 289 K HN 0.490 nan 8.250 nan 0.000 0.432 290 E N 0.093 120.308 120.200 0.025 0.000 2.708 290 E HA -0.038 4.312 4.350 -0.000 0.000 0.260 290 E C 0.704 177.311 176.600 0.011 0.000 0.937 290 E CA 1.765 58.169 56.400 0.007 0.000 0.953 290 E CB -0.011 29.687 29.700 -0.003 0.000 0.915 290 E HN 0.777 nan 8.360 nan 0.000 0.487 291 G N 3.594 112.397 108.800 0.005 0.000 2.213 291 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 291 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 291 G C 0.343 175.253 174.900 0.016 0.000 0.991 291 G CA 0.161 45.264 45.100 0.004 0.000 0.629 291 G HN 0.525 nan 8.290 nan 0.000 0.517 292 M N 2.363 121.980 119.600 0.029 0.000 2.252 292 M HA 0.367 4.847 4.480 -0.000 0.000 0.333 292 M C 1.468 177.788 176.300 0.034 0.000 1.111 292 M CA 0.562 55.885 55.300 0.037 0.000 1.140 292 M CB 0.701 33.334 32.600 0.055 0.000 1.538 292 M HN 0.583 nan 8.290 nan 0.000 0.448 293 S N 1.817 117.537 115.700 0.032 0.000 2.579 293 S HA 0.584 5.054 4.470 -0.000 0.000 0.275 293 S C -0.311 174.314 174.600 0.042 0.000 1.345 293 S CA -0.803 57.415 58.200 0.030 0.000 1.031 293 S CB 0.870 64.084 63.200 0.025 0.000 0.892 293 S HN 0.793 nan 8.310 nan 0.000 0.529 294 A N 2.036 124.878 122.820 0.038 0.000 2.402 294 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 294 A C -0.314 177.292 177.584 0.036 0.000 1.051 294 A CA -0.870 51.194 52.037 0.045 0.000 0.716 294 A CB 1.159 20.184 19.000 0.041 0.000 1.223 294 A HN 0.935 nan 8.150 nan 0.000 0.425 295 R N 2.237 122.761 120.500 0.040 0.000 2.534 295 R HA 0.754 5.094 4.340 -0.000 0.000 0.301 295 R C -2.139 174.180 176.300 0.031 0.000 0.961 295 R CA -0.380 55.738 56.100 0.029 0.000 0.871 295 R CB 1.954 32.269 30.300 0.025 0.000 1.170 295 R HN 0.646 nan 8.270 nan 0.000 0.446 296 V N 4.426 124.350 119.914 0.017 0.000 2.709 296 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 296 V C -1.446 174.650 176.094 0.003 0.000 1.062 296 V CA -0.342 61.966 62.300 0.012 0.000 0.901 296 V CB 2.038 33.860 31.823 -0.002 0.000 1.003 296 V HN 1.006 nan 8.190 nan 0.000 0.425 297 E N 5.397 125.600 120.200 0.005 0.000 2.343 297 E HA 0.769 5.119 4.350 -0.000 0.000 0.278 297 E C -0.533 176.066 176.600 -0.002 0.000 0.910 297 E CA -0.820 55.579 56.400 -0.001 0.000 0.757 297 E CB 2.173 31.874 29.700 0.002 0.000 1.218 297 E HN 0.848 nan 8.360 nan 0.000 0.435 298 A N 0.000 122.815 122.820 -0.009 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 298 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486