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 2v7x_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 AREMVAIPSA 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 0.000 176.304 176.300 0.006 0.000 0.893 8 R CA 0.000 56.104 56.100 0.006 0.000 0.921 8 R CB 0.000 30.306 30.300 0.010 0.000 0.687 9 P HA 0.225 nan 4.420 nan 0.000 0.271 9 P C -0.191 177.096 177.300 -0.021 0.000 1.216 9 P CA 0.024 63.109 63.100 -0.024 0.000 0.776 9 P CB 0.841 32.517 31.700 -0.039 0.000 0.881 10 I N 3.119 123.668 120.570 -0.035 0.000 2.433 10 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 10 I C 0.010 176.040 176.117 -0.146 0.000 1.001 10 I CA -0.773 60.507 61.300 -0.034 0.000 1.119 10 I CB 1.436 39.481 38.000 0.075 0.000 1.289 10 I HN 0.141 nan 8.210 nan 0.000 0.438 11 I N 5.507 125.987 120.570 -0.150 0.000 2.339 11 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 11 I C 0.138 176.163 176.117 -0.154 0.000 0.994 11 I CA -0.410 60.761 61.300 -0.215 0.000 1.191 11 I CB 1.696 39.560 38.000 -0.226 0.000 1.343 11 I HN 0.575 nan 8.210 nan 0.000 0.458 12 A N 6.925 129.572 122.820 -0.289 0.000 2.260 12 A HA 0.644 4.964 4.320 -0.000 0.000 0.314 12 A C -1.068 176.590 177.584 0.123 0.000 1.257 12 A CA -0.260 51.698 52.037 -0.131 0.000 0.871 12 A CB 0.513 19.210 19.000 -0.505 0.000 1.166 12 A HN 0.522 nan 8.150 nan 0.000 0.522 13 F N 4.428 124.388 119.950 0.017 0.000 2.427 13 F HA 0.616 5.143 4.527 -0.000 0.000 0.348 13 F C -0.635 175.167 175.800 0.004 0.000 1.125 13 F CA -1.753 56.291 58.000 0.073 0.000 0.989 13 F CB 1.713 40.804 39.000 0.151 0.000 1.165 13 F HN 0.484 nan 8.300 nan 0.000 0.442 14 M N 6.592 126.262 119.600 0.117 0.000 2.190 14 M HA 0.469 4.949 4.480 -0.000 0.000 0.312 14 M C -1.193 175.042 176.300 -0.109 0.000 0.990 14 M CA 0.023 55.221 55.300 -0.171 0.000 0.927 14 M CB 1.382 34.006 32.600 0.041 0.000 1.571 14 M HN 0.763 nan 8.290 nan 0.000 0.427 15 S N 2.685 118.250 115.700 -0.224 0.000 2.720 15 S HA 0.624 5.094 4.470 -0.000 0.000 0.287 15 S C -0.398 174.218 174.600 0.027 0.000 1.168 15 S CA -0.541 57.674 58.200 0.025 0.000 0.832 15 S CB 1.711 64.944 63.200 0.055 0.000 1.166 15 S HN 0.668 nan 8.310 nan 0.000 0.493 16 D N 0.024 120.454 120.400 0.051 0.000 2.427 16 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 16 D C 1.034 177.310 176.300 -0.040 0.000 1.157 16 D CA -0.253 53.727 54.000 -0.034 0.000 0.828 16 D CB -0.498 40.234 40.800 -0.114 0.000 0.974 16 D HN 0.464 nan 8.370 nan 0.000 0.498 17 L N -0.033 121.199 121.223 0.015 0.000 2.492 17 L HA 0.254 4.594 4.340 -0.000 0.000 0.223 17 L C 1.348 178.182 176.870 -0.061 0.000 1.132 17 L CA 0.489 55.318 54.840 -0.018 0.000 0.850 17 L CB -0.579 41.493 42.059 0.022 0.000 0.966 17 L HN 0.343 nan 8.230 nan 0.000 0.454 18 G N 0.429 109.203 108.800 -0.043 0.000 2.829 18 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.628 18 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.628 18 G C 0.252 175.113 174.900 -0.065 0.000 1.412 18 G CA -0.126 44.943 45.100 -0.052 0.000 0.864 18 G HN 0.229 nan 8.290 nan 0.000 0.544 19 T N -3.884 110.638 114.554 -0.053 0.000 3.380 19 T HA 0.486 4.836 4.350 -0.000 0.000 0.289 19 T C 1.371 176.045 174.700 -0.043 0.000 1.012 19 T CA 1.064 63.132 62.100 -0.053 0.000 0.944 19 T CB 0.131 68.984 68.868 -0.026 0.000 1.172 19 T HN 1.659 nan 8.240 nan 0.000 0.502 20 T N -1.451 113.076 114.554 -0.046 0.000 3.040 20 T HA 0.263 4.612 4.350 -0.000 0.000 0.250 20 T C 0.316 174.998 174.700 -0.030 0.000 1.058 20 T CA 0.137 62.214 62.100 -0.038 0.000 0.988 20 T CB 0.047 68.889 68.868 -0.043 0.000 0.993 20 T HN 0.609 nan 8.240 nan 0.000 0.519 21 D N 0.678 121.060 120.400 -0.030 0.000 2.867 21 D HA 0.159 4.799 4.640 -0.000 0.000 0.308 21 D C -0.497 175.802 176.300 -0.002 0.000 1.202 21 D CA -0.568 53.422 54.000 -0.017 0.000 1.035 21 D CB 0.292 41.078 40.800 -0.023 0.000 1.427 21 D HN 0.043 nan 8.370 nan 0.000 0.570 22 D N -0.786 119.626 120.400 0.020 0.000 2.336 22 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 22 D C 0.734 177.092 176.300 0.097 0.000 1.120 22 D CA -0.130 53.899 54.000 0.048 0.000 0.839 22 D CB 0.133 40.965 40.800 0.053 0.000 0.932 22 D HN 0.156 nan 8.370 nan 0.000 0.509 23 S N 0.125 115.882 115.700 0.093 0.000 2.348 23 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 23 S C 2.171 176.957 174.600 0.310 0.000 1.033 23 S CA 0.842 59.181 58.200 0.232 0.000 1.010 23 S CB -0.184 63.058 63.200 0.071 0.000 0.891 23 S HN 0.215 nan 8.310 nan 0.000 0.442 24 V N 1.996 121.980 119.914 0.116 0.000 2.407 24 V HA -0.199 3.920 4.120 -0.000 0.000 0.248 24 V C 2.587 178.780 176.094 0.165 0.000 1.055 24 V CA 1.653 64.005 62.300 0.086 0.000 1.049 24 V CB -1.181 30.443 31.823 -0.332 0.000 0.662 24 V HN 0.538 nan 8.190 nan 0.000 0.455 25 A N -0.827 122.059 122.820 0.109 0.000 1.933 25 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 25 A C 2.174 179.822 177.584 0.107 0.000 1.175 25 A CA 1.832 53.935 52.037 0.110 0.000 0.628 25 A CB -0.448 18.600 19.000 0.080 0.000 0.814 25 A HN 0.625 nan 8.150 nan 0.000 0.444 26 Q N -0.826 119.044 119.800 0.116 0.000 2.096 26 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 26 Q C 2.369 178.363 176.000 -0.010 0.000 0.982 26 Q CA 1.790 57.636 55.803 0.071 0.000 0.850 26 Q CB -0.550 28.264 28.738 0.126 0.000 0.901 26 Q HN 0.780 nan 8.270 nan 0.000 0.422 27 C N 0.857 120.155 119.300 -0.004 0.000 2.436 27 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 27 C C 2.474 177.376 174.990 -0.146 0.000 1.241 27 C CA 0.777 59.725 59.018 -0.117 0.000 1.721 27 C CB -0.752 26.974 27.740 -0.023 0.000 2.043 27 C HN 0.481 nan 8.230 nan 0.000 0.472 28 K N 0.631 121.013 120.400 -0.031 0.000 2.032 28 K HA -0.101 4.218 4.320 -0.000 0.000 0.209 28 K C 2.265 178.891 176.600 0.043 0.000 1.048 28 K CA 1.712 57.975 56.287 -0.041 0.000 0.927 28 K CB -0.635 31.962 32.500 0.162 0.000 0.712 28 K HN 0.605 nan 8.250 nan 0.000 0.441 29 G N 1.674 110.540 108.800 0.110 0.000 2.491 29 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 29 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 29 G C 1.482 176.408 174.900 0.043 0.000 1.180 29 G CA 0.882 46.057 45.100 0.126 0.000 0.774 29 G HN 0.126 nan 8.290 nan 0.000 0.562 30 L N -0.298 120.894 121.223 -0.051 0.000 2.131 30 L HA -0.028 4.312 4.340 -0.000 0.000 0.210 30 L C 3.093 179.860 176.870 -0.172 0.000 1.092 30 L CA 0.829 55.603 54.840 -0.109 0.000 0.759 30 L CB -0.277 41.693 42.059 -0.148 0.000 0.903 30 L HN 0.265 nan 8.230 nan 0.000 0.435 31 M N -1.765 117.686 119.600 -0.248 0.000 2.099 31 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 31 M C 2.260 178.360 176.300 -0.333 0.000 1.067 31 M CA 1.884 56.964 55.300 -0.366 0.000 1.124 31 M CB -0.427 31.859 32.600 -0.522 0.000 1.353 31 M HN 0.093 nan 8.290 nan 0.000 0.410 32 Y N -0.018 120.224 120.300 -0.096 0.000 2.293 32 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 32 Y C 2.780 178.634 175.900 -0.078 0.000 1.137 32 Y CA 1.191 59.248 58.100 -0.072 0.000 1.202 32 Y CB -0.982 37.451 38.460 -0.045 0.000 0.990 32 Y HN 0.206 nan 8.280 nan 0.000 0.537 33 S N 0.138 115.868 115.700 0.050 0.000 2.359 33 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 33 S C 2.019 176.580 174.600 -0.066 0.000 1.035 33 S CA 1.715 59.910 58.200 -0.009 0.000 1.018 33 S CB -0.470 62.710 63.200 -0.033 0.000 0.876 33 S HN 0.384 nan 8.310 nan 0.000 0.448 34 I N -0.543 119.938 120.570 -0.150 0.000 2.480 34 I HA 0.032 4.202 4.170 -0.000 0.000 0.251 34 I C 0.947 176.952 176.117 -0.188 0.000 1.124 34 I CA 0.504 61.652 61.300 -0.253 0.000 1.444 34 I CB 0.195 37.887 38.000 -0.514 0.000 1.098 34 I HN 0.263 nan 8.210 nan 0.000 0.428 35 C N 2.429 121.639 119.300 -0.150 0.000 2.816 35 C HA 0.388 4.847 4.460 -0.000 0.000 0.255 35 C C -1.265 173.714 174.990 -0.019 0.000 1.141 35 C CA -1.796 57.165 59.018 -0.095 0.000 1.554 35 C CB -0.456 27.206 27.740 -0.130 0.000 1.778 35 C HN 0.117 nan 8.230 nan 0.000 0.429 36 P HA -0.156 nan 4.420 nan 0.000 0.216 36 P C 0.948 178.307 177.300 0.098 0.000 1.150 36 P CA 1.712 64.852 63.100 0.067 0.000 0.843 36 P CB 0.078 31.796 31.700 0.031 0.000 0.787 37 D N -1.576 118.858 120.400 0.057 0.000 2.340 37 D HA 0.005 4.644 4.640 -0.000 0.000 0.220 37 D C 0.647 176.990 176.300 0.070 0.000 1.039 37 D CA -0.169 53.865 54.000 0.057 0.000 0.866 37 D CB -0.926 39.890 40.800 0.026 0.000 0.913 37 D HN 0.015 nan 8.370 nan 0.000 0.523 38 V N 0.673 120.628 119.914 0.068 0.000 2.963 38 V HA 0.132 4.252 4.120 -0.000 0.000 0.306 38 V C 0.067 176.226 176.094 0.108 0.000 1.077 38 V CA 0.297 62.605 62.300 0.013 0.000 1.124 38 V CB 1.252 32.992 31.823 -0.137 0.000 0.987 38 V HN 0.188 nan 8.190 nan 0.000 0.487 39 T N 5.802 120.394 114.554 0.064 0.000 2.758 39 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 39 T C -0.470 174.259 174.700 0.048 0.000 0.981 39 T CA -0.252 61.919 62.100 0.118 0.000 0.965 39 T CB 1.157 70.093 68.868 0.112 0.000 0.927 39 T HN 0.502 nan 8.240 nan 0.000 0.448 40 V N 4.877 124.826 119.914 0.058 0.000 2.406 40 V HA 0.314 4.434 4.120 -0.000 0.000 0.272 40 V C 0.160 176.348 176.094 0.157 0.000 1.043 40 V CA -0.644 61.673 62.300 0.028 0.000 0.915 40 V CB 1.193 32.977 31.823 -0.064 0.000 0.988 40 V HN 0.651 nan 8.190 nan 0.000 0.466 41 V N 4.407 124.427 119.914 0.177 0.000 2.370 41 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 41 V C -0.014 176.230 176.094 0.249 0.000 1.023 41 V CA -0.807 61.638 62.300 0.241 0.000 0.857 41 V CB 1.535 33.579 31.823 0.369 0.000 0.985 41 V HN 0.780 nan 8.190 nan 0.000 0.443 42 D N 3.446 123.986 120.400 0.233 0.000 2.390 42 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 42 D C 0.785 177.133 176.300 0.080 0.000 1.144 42 D CA 0.046 54.155 54.000 0.182 0.000 0.880 42 D CB 2.428 43.345 40.800 0.196 0.000 1.182 42 D HN 0.243 nan 8.370 nan 0.000 0.451 43 V N 1.892 121.781 119.914 -0.042 0.000 2.326 43 V HA 0.007 4.127 4.120 -0.000 0.000 0.237 43 V C 0.886 176.872 176.094 -0.180 0.000 1.044 43 V CA 0.963 63.247 62.300 -0.027 0.000 1.035 43 V CB -0.073 31.754 31.823 0.006 0.000 0.675 43 V HN 0.899 nan 8.190 nan 0.000 0.470 44 C N -2.055 116.988 119.300 -0.428 0.000 3.253 44 C HA 0.544 5.004 4.460 -0.000 0.000 0.342 44 C C -0.177 174.355 174.990 -0.764 0.000 1.306 44 C CA -0.728 57.999 59.018 -0.484 0.000 1.207 44 C CB 0.814 28.297 27.740 -0.427 0.000 1.479 44 C HN 0.521 nan 8.230 nan 0.000 0.469 45 H N 0.347 119.287 119.070 -0.217 0.000 2.885 45 H HA 0.229 4.785 4.556 -0.000 0.000 0.254 45 H C 1.164 176.385 175.328 -0.180 0.000 1.185 45 H CA 0.832 56.751 56.048 -0.215 0.000 1.029 45 H CB 0.723 30.354 29.762 -0.218 0.000 1.743 45 H HN 0.873 nan 8.280 nan 0.000 0.632 46 S N 0.083 115.698 115.700 -0.142 0.000 2.593 46 S HA 0.109 4.578 4.470 -0.000 0.000 0.236 46 S C 0.906 175.429 174.600 -0.128 0.000 0.991 46 S CA -0.673 57.447 58.200 -0.134 0.000 0.963 46 S CB -0.271 62.837 63.200 -0.153 0.000 0.865 46 S HN 0.284 nan 8.310 nan 0.000 0.488 47 M N 1.194 120.731 119.600 -0.104 0.000 2.252 47 M HA 0.294 4.774 4.480 -0.000 0.000 0.333 47 M C -0.265 176.010 176.300 -0.042 0.000 1.111 47 M CA 0.145 55.474 55.300 0.048 0.000 1.140 47 M CB -0.582 32.141 32.600 0.205 0.000 1.538 47 M HN -0.089 nan 8.290 nan 0.000 0.448 48 T N 3.789 118.331 114.554 -0.019 0.000 2.792 48 T HA 0.150 4.500 4.350 -0.000 0.000 0.286 48 T C -2.258 172.292 174.700 -0.250 0.000 0.970 48 T CA -0.389 61.638 62.100 -0.122 0.000 1.187 48 T CB -0.610 68.222 68.868 -0.060 0.000 0.915 48 T HN 0.518 nan 8.240 nan 0.000 0.529 49 P HA -0.075 nan 4.420 nan 0.000 0.264 49 P C 0.325 177.096 177.300 -0.881 0.000 1.183 49 P CA 0.204 62.684 63.100 -1.033 0.000 0.763 49 P CB 0.134 30.735 31.700 -1.831 0.000 0.807 50 W N 0.062 121.390 121.300 0.046 0.000 2.303 50 W HA -0.179 4.481 4.660 -0.000 0.000 0.267 50 W C -0.052 176.475 176.519 0.013 0.000 1.054 50 W CA 0.306 57.673 57.345 0.036 0.000 0.501 50 W CB -2.270 27.208 29.460 0.030 0.000 2.076 50 W HN 0.365 nan 8.180 nan 0.000 1.317 51 D N 1.969 122.419 120.400 0.083 0.000 2.494 51 D HA 0.330 4.970 4.640 -0.000 0.000 0.217 51 D C 1.418 177.711 176.300 -0.012 0.000 1.153 51 D CA 0.646 54.660 54.000 0.023 0.000 0.954 51 D CB 0.725 41.511 40.800 -0.022 0.000 1.034 51 D HN -0.011 nan 8.370 nan 0.000 0.518 52 V N 1.695 121.607 119.914 -0.003 0.000 2.515 52 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 52 V C 1.681 177.712 176.094 -0.104 0.000 1.058 52 V CA 1.243 63.554 62.300 0.018 0.000 1.064 52 V CB -0.477 31.418 31.823 0.119 0.000 0.675 52 V HN 0.205 nan 8.190 nan 0.000 0.461 53 E N 0.644 120.605 120.200 -0.397 0.000 2.107 53 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 53 E C 2.267 178.671 176.600 -0.326 0.000 0.982 53 E CA 1.413 57.401 56.400 -0.688 0.000 0.809 53 E CB -0.210 28.996 29.700 -0.825 0.000 0.756 53 E HN 0.848 nan 8.360 nan 0.000 0.459 54 E N 0.050 120.105 120.200 -0.242 0.000 2.072 54 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 54 E C 2.171 178.572 176.600 -0.331 0.000 0.982 54 E CA 1.071 57.311 56.400 -0.267 0.000 0.803 54 E CB -0.224 29.385 29.700 -0.152 0.000 0.755 54 E HN 0.288 nan 8.360 nan 0.000 0.453 55 G N 1.023 109.767 108.800 -0.094 0.000 2.469 55 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.219 55 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.219 55 G C 1.675 176.588 174.900 0.021 0.000 1.150 55 G CA 1.168 46.299 45.100 0.052 0.000 0.763 55 G HN 0.428 nan 8.290 nan 0.000 0.561 56 A N 0.725 123.557 122.820 0.021 0.000 1.940 56 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 56 A C 2.427 180.016 177.584 0.008 0.000 1.176 56 A CA 1.740 53.829 52.037 0.087 0.000 0.631 56 A CB -0.428 18.738 19.000 0.278 0.000 0.814 56 A HN 0.387 nan 8.150 nan 0.000 0.446 57 R N -1.902 118.506 120.500 -0.154 0.000 2.120 57 R HA -0.138 4.201 4.340 -0.000 0.000 0.234 57 R C 1.384 177.641 176.300 -0.072 0.000 1.123 57 R CA 1.522 57.517 56.100 -0.175 0.000 0.975 57 R CB -0.342 29.747 30.300 -0.353 0.000 0.866 57 R HN 0.687 nan 8.270 nan 0.000 0.446 58 Y N -0.104 120.252 120.300 0.093 0.000 2.546 58 Y HA 0.057 4.607 4.550 -0.000 0.000 0.287 58 Y C 1.843 177.795 175.900 0.086 0.000 1.158 58 Y CA 0.109 58.260 58.100 0.085 0.000 1.307 58 Y CB -0.040 38.444 38.460 0.041 0.000 1.036 58 Y HN 0.144 nan 8.280 nan 0.000 0.532 59 I N -5.802 114.888 120.570 0.201 0.000 4.592 59 I HA 0.163 4.333 4.170 -0.000 0.000 0.329 59 I C 1.555 177.743 176.117 0.118 0.000 1.309 59 I CA 0.264 61.657 61.300 0.155 0.000 1.243 59 I CB -0.326 37.810 38.000 0.226 0.000 1.241 59 I HN -0.173 nan 8.210 nan 0.000 0.434 60 V N 2.245 122.233 119.914 0.123 0.000 2.515 60 V HA -0.210 3.909 4.120 -0.000 0.000 0.250 60 V C 1.373 177.629 176.094 0.270 0.000 1.058 60 V CA 2.748 65.134 62.300 0.143 0.000 1.064 60 V CB -0.370 31.510 31.823 0.095 0.000 0.675 60 V HN 0.608 nan 8.190 nan 0.000 0.461 61 D N -1.731 118.814 120.400 0.241 0.000 2.501 61 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 61 D C 1.545 178.082 176.300 0.395 0.000 1.198 61 D CA 0.048 54.238 54.000 0.317 0.000 0.830 61 D CB -0.068 40.919 40.800 0.313 0.000 1.014 61 D HN 0.417 nan 8.370 nan 0.000 0.496 62 L N 0.334 121.675 121.223 0.197 0.000 2.056 62 L HA 0.020 4.359 4.340 -0.000 0.000 0.207 62 L C -0.516 176.507 176.870 0.254 0.000 1.078 62 L CA 1.082 56.053 54.840 0.218 0.000 0.749 62 L CB -1.376 40.491 42.059 -0.320 0.000 0.901 62 L HN 0.098 nan 8.230 nan 0.000 0.433 63 P HA -0.225 nan 4.420 nan 0.000 0.216 63 P C 1.258 178.455 177.300 -0.173 0.000 1.153 63 P CA 1.517 64.331 63.100 -0.477 0.000 0.858 63 P CB -0.187 31.038 31.700 -0.791 0.000 0.789 64 R N -1.260 119.226 120.500 -0.023 0.000 2.193 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 64 R C 1.494 177.772 176.300 -0.037 0.000 1.110 64 R CA 1.448 57.554 56.100 0.011 0.000 0.988 64 R CB -1.403 28.818 30.300 -0.132 0.000 0.871 64 R HN 0.172 nan 8.270 nan 0.000 0.458 65 F N 0.029 120.161 119.950 0.303 0.000 2.710 65 F HA 0.269 4.796 4.527 -0.000 0.000 0.298 65 F C 0.470 176.324 175.800 0.090 0.000 1.137 65 F CA -0.025 58.098 58.000 0.205 0.000 1.444 65 F CB 0.079 39.161 39.000 0.137 0.000 1.111 65 F HN -0.166 nan 8.300 nan 0.000 0.580 66 F N 0.489 120.683 119.950 0.408 0.000 2.432 66 F HA 0.435 4.961 4.527 -0.000 0.000 0.329 66 F C -2.026 174.015 175.800 0.402 0.000 1.076 66 F CA -2.957 55.276 58.000 0.389 0.000 1.018 66 F CB 0.496 39.743 39.000 0.411 0.000 1.201 66 F HN -0.365 nan 8.300 nan 0.000 0.489 67 P HA 0.030 nan 4.420 nan 0.000 0.269 67 P C -0.915 176.540 177.300 0.259 0.000 1.209 67 P CA -0.158 63.091 63.100 0.250 0.000 0.776 67 P CB 0.394 32.168 31.700 0.124 0.000 0.876 68 E N 0.915 121.151 120.200 0.060 0.000 2.437 68 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 68 E C 1.197 177.661 176.600 -0.227 0.000 1.030 68 E CA 0.862 57.107 56.400 -0.258 0.000 0.934 68 E CB -0.219 29.372 29.700 -0.182 0.000 0.943 68 E HN 0.786 nan 8.360 nan 0.000 0.444 69 G N 2.577 111.152 108.800 -0.375 0.000 2.175 69 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.244 69 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.244 69 G C 0.441 175.251 174.900 -0.149 0.000 0.982 69 G CA 0.183 45.162 45.100 -0.200 0.000 0.641 69 G HN 0.524 nan 8.290 nan 0.000 0.527 70 T N 0.924 115.409 114.554 -0.115 0.000 2.930 70 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 70 T C 0.491 174.968 174.700 -0.372 0.000 1.045 70 T CA 0.270 62.249 62.100 -0.201 0.000 1.134 70 T CB 2.066 70.830 68.868 -0.173 0.000 0.961 70 T HN 0.450 nan 8.240 nan 0.000 0.545 71 V N 4.333 123.972 119.914 -0.459 0.000 2.398 71 V HA 0.406 4.526 4.120 -0.000 0.000 0.286 71 V C -0.564 175.145 176.094 -0.641 0.000 1.026 71 V CA -0.737 61.327 62.300 -0.395 0.000 0.868 71 V CB 0.901 32.605 31.823 -0.197 0.000 0.982 71 V HN 0.724 nan 8.190 nan 0.000 0.443 72 F N 3.430 123.186 119.950 -0.323 0.000 2.350 72 F HA 0.621 5.148 4.527 -0.000 0.000 0.365 72 F C 0.717 176.439 175.800 -0.131 0.000 1.122 72 F CA -0.527 57.246 58.000 -0.378 0.000 1.139 72 F CB 1.180 39.642 39.000 -0.897 0.000 1.220 72 F HN 0.517 nan 8.300 nan 0.000 0.499 73 A N 2.872 125.756 122.820 0.106 0.000 2.316 73 A HA 0.582 4.902 4.320 -0.000 0.000 0.311 73 A C 0.061 177.862 177.584 0.361 0.000 1.339 73 A CA -0.363 51.780 52.037 0.176 0.000 0.960 73 A CB -0.361 18.646 19.000 0.011 0.000 1.152 73 A HN 0.695 nan 8.150 nan 0.000 0.547 74 T N -0.380 114.369 114.554 0.325 0.000 2.890 74 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 74 T C -0.598 174.262 174.700 0.267 0.000 0.993 74 T CA -0.468 61.818 62.100 0.310 0.000 0.979 74 T CB 1.466 70.526 68.868 0.321 0.000 0.967 74 T HN 0.790 nan 8.240 nan 0.000 0.441 75 T N 1.791 116.506 114.554 0.268 0.000 3.237 75 T HA 0.558 4.908 4.350 -0.000 0.000 0.319 75 T C -1.208 173.626 174.700 0.223 0.000 1.037 75 T CA -0.340 61.913 62.100 0.256 0.000 1.048 75 T CB 1.805 70.916 68.868 0.406 0.000 1.081 75 T HN 0.900 nan 8.240 nan 0.000 0.455 76 T N 4.259 118.915 114.554 0.169 0.000 2.824 76 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 76 T C -1.382 173.464 174.700 0.242 0.000 0.993 76 T CA -0.381 61.839 62.100 0.199 0.000 0.967 76 T CB 0.891 69.838 68.868 0.131 0.000 0.960 76 T HN 0.681 nan 8.240 nan 0.000 0.441 77 Y N 6.606 127.076 120.300 0.284 0.000 2.470 77 Y HA 0.302 4.852 4.550 -0.000 0.000 0.352 77 Y C -1.591 174.452 175.900 0.238 0.000 0.967 77 Y CA -2.156 56.103 58.100 0.264 0.000 1.121 77 Y CB 1.498 40.132 38.460 0.290 0.000 1.149 77 Y HN 0.585 nan 8.280 nan 0.000 0.641 78 P HA -0.150 nan 4.420 nan 0.000 0.222 78 P C 0.953 178.309 177.300 0.093 0.000 1.147 78 P CA 1.179 64.386 63.100 0.179 0.000 0.790 78 P CB 0.310 32.036 31.700 0.043 0.000 0.780 79 A N -0.400 122.546 122.820 0.211 0.000 2.370 79 A HA 0.118 4.438 4.320 -0.000 0.000 0.238 79 A C 1.047 178.679 177.584 0.079 0.000 1.289 79 A CA 0.017 52.145 52.037 0.151 0.000 0.885 79 A CB -1.312 17.802 19.000 0.190 0.000 0.961 79 A HN 0.180 nan 8.150 nan 0.000 0.499 80 T N -0.657 113.899 114.554 0.002 0.000 2.946 80 T HA 0.342 4.692 4.350 -0.000 0.000 0.312 80 T C 1.498 175.679 174.700 -0.865 0.000 1.066 80 T CA 1.632 63.365 62.100 -0.611 0.000 1.138 80 T CB 0.090 68.774 68.868 -0.307 0.000 1.014 80 T HN 1.701 nan 8.240 nan 0.000 0.544 81 G N 3.065 110.740 108.800 -1.875 0.000 2.179 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 81 G C 0.430 175.126 174.900 -0.340 0.000 0.977 81 G CA 0.975 45.568 45.100 -0.844 0.000 0.641 81 G HN 1.386 nan 8.290 nan 0.000 0.533 82 T N -2.562 111.830 114.554 -0.271 0.000 2.852 82 T HA 0.554 4.904 4.350 -0.000 0.000 0.281 82 T C 1.828 176.624 174.700 0.160 0.000 0.993 82 T CA 1.123 63.221 62.100 -0.003 0.000 0.933 82 T CB 0.960 69.843 68.868 0.025 0.000 1.187 82 T HN 0.898 nan 8.240 nan 0.000 0.559 83 T N -2.423 112.210 114.554 0.132 0.000 3.113 83 T HA 0.077 4.427 4.350 -0.000 0.000 0.263 83 T C 1.103 175.906 174.700 0.172 0.000 1.143 83 T CA 0.557 62.742 62.100 0.141 0.000 1.090 83 T CB -0.808 68.113 68.868 0.089 0.000 0.922 83 T HN 0.752 nan 8.240 nan 0.000 0.521 84 T N 2.475 117.158 114.554 0.216 0.000 2.937 84 T HA 0.222 4.572 4.350 -0.000 0.000 0.316 84 T C -0.148 174.726 174.700 0.289 0.000 1.079 84 T CA -0.189 62.058 62.100 0.245 0.000 1.131 84 T CB 0.090 69.134 68.868 0.293 0.000 1.000 84 T HN 0.206 nan 8.240 nan 0.000 0.549 85 R N 2.990 123.616 120.500 0.211 0.000 2.750 85 R HA 0.455 4.795 4.340 -0.000 0.000 0.281 85 R C -0.010 176.403 176.300 0.190 0.000 0.972 85 R CA -0.704 55.496 56.100 0.168 0.000 0.912 85 R CB 1.803 32.154 30.300 0.084 0.000 1.187 85 R HN 0.677 nan 8.270 nan 0.000 0.464 86 S N 0.219 116.045 115.700 0.209 0.000 2.576 86 S HA 0.125 4.595 4.470 -0.000 0.000 0.272 86 S C -0.077 174.581 174.600 0.098 0.000 1.352 86 S CA -0.465 57.840 58.200 0.175 0.000 1.021 86 S CB 0.912 64.234 63.200 0.204 0.000 0.887 86 S HN 0.364 nan 8.310 nan 0.000 0.542 87 V N 1.215 121.170 119.914 0.067 0.000 2.483 87 V HA 0.792 4.911 4.120 -0.000 0.000 0.295 87 V C -0.413 175.730 176.094 0.083 0.000 1.035 87 V CA -0.619 61.709 62.300 0.047 0.000 0.896 87 V CB 1.159 32.966 31.823 -0.026 0.000 0.986 87 V HN 0.947 nan 8.190 nan 0.000 0.447 88 A N 6.545 129.438 122.820 0.121 0.000 2.319 88 A HA 0.800 5.120 4.320 -0.000 0.000 0.310 88 A C -0.694 177.003 177.584 0.189 0.000 1.152 88 A CA -0.232 51.904 52.037 0.165 0.000 0.783 88 A CB 1.392 20.499 19.000 0.179 0.000 1.184 88 A HN 1.834 nan 8.150 nan 0.000 0.474 89 V N 0.396 120.414 119.914 0.174 0.000 2.604 89 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 89 V C -0.213 176.036 176.094 0.259 0.000 1.043 89 V CA -1.032 61.361 62.300 0.155 0.000 0.888 89 V CB 1.608 33.414 31.823 -0.027 0.000 0.995 89 V HN 0.913 nan 8.190 nan 0.000 0.429 90 R N 3.994 124.662 120.500 0.281 0.000 2.221 90 R HA 0.633 4.972 4.340 -0.000 0.000 0.327 90 R C 0.043 176.531 176.300 0.313 0.000 1.033 90 R CA -0.596 55.675 56.100 0.284 0.000 0.887 90 R CB 1.010 31.453 30.300 0.238 0.000 1.057 90 R HN 0.967 nan 8.270 nan 0.000 0.455 91 I N 0.796 121.573 120.570 0.346 0.000 2.886 91 I HA 0.235 4.404 4.170 -0.000 0.000 0.299 91 I C 0.823 177.115 176.117 0.291 0.000 1.044 91 I CA -0.569 60.932 61.300 0.335 0.000 1.310 91 I CB 1.216 39.413 38.000 0.327 0.000 1.441 91 I HN 0.619 nan 8.210 nan 0.000 0.578 92 K N 1.554 122.111 120.400 0.261 0.000 2.118 92 K HA 0.153 4.473 4.320 -0.000 0.000 0.214 92 K C 0.555 177.303 176.600 0.247 0.000 1.023 92 K CA 0.196 56.606 56.287 0.205 0.000 0.948 92 K CB 0.066 32.644 32.500 0.131 0.000 0.851 92 K HN 0.711 nan 8.250 nan 0.000 0.455 93 Q N 0.065 120.017 119.800 0.254 0.000 2.279 93 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 93 Q C 0.274 176.512 176.000 0.396 0.000 0.937 93 Q CA -0.262 55.709 55.803 0.281 0.000 0.933 93 Q CB 1.756 30.602 28.738 0.179 0.000 1.189 93 Q HN 0.504 nan 8.270 nan 0.000 0.417 94 A N 3.458 126.535 122.820 0.428 0.000 2.015 94 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 94 A C 0.666 178.441 177.584 0.320 0.000 1.163 94 A CA 0.974 53.243 52.037 0.387 0.000 0.646 94 A CB -0.345 19.001 19.000 0.577 0.000 0.806 94 A HN 1.074 nan 8.150 nan 0.000 0.448 95 A N -1.290 121.609 122.820 0.132 0.000 2.434 95 A HA -0.069 4.251 4.320 -0.000 0.000 0.686 95 A C -0.051 177.330 177.584 -0.338 0.000 0.139 95 A CA 0.635 52.601 52.037 -0.118 0.000 0.029 95 A CB -1.465 17.497 19.000 -0.064 0.000 3.971 95 A HN 0.583 nan 8.150 nan 0.000 0.548 96 K N 0.800 120.853 120.400 -0.578 0.000 2.230 96 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 96 K C 0.994 177.430 176.600 -0.272 0.000 1.008 96 K CA 0.557 56.510 56.287 -0.557 0.000 0.910 96 K CB 0.654 32.778 32.500 -0.628 0.000 0.994 96 K HN 1.453 nan 8.250 nan 0.000 0.495 97 G N -1.274 107.411 108.800 -0.191 0.000 2.782 97 G HA2 0.634 4.593 3.960 -0.000 0.000 0.304 97 G HA3 0.634 4.593 3.960 -0.000 0.000 0.304 97 G C -0.592 174.289 174.900 -0.031 0.000 1.315 97 G CA -0.316 44.743 45.100 -0.068 0.000 0.791 97 G HN 0.832 nan 8.290 nan 0.000 0.519 98 G N -2.055 106.758 108.800 0.021 0.000 2.710 98 G HA2 0.360 4.320 3.960 -0.000 0.000 0.668 98 G HA3 0.360 4.320 3.960 -0.000 0.000 0.668 98 G C 1.156 176.020 174.900 -0.060 0.000 1.320 98 G CA 0.738 45.846 45.100 0.014 0.000 0.860 98 G HN 2.045 nan 8.290 nan 0.000 0.538 99 A N -0.386 122.400 122.820 -0.057 0.000 1.986 99 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 99 A C 2.357 179.900 177.584 -0.069 0.000 1.171 99 A CA 2.643 54.634 52.037 -0.077 0.000 0.640 99 A CB -0.236 18.768 19.000 0.007 0.000 0.811 99 A HN 0.884 nan 8.150 nan 0.000 0.451 100 R N -2.049 118.426 120.500 -0.042 0.000 2.195 100 R HA 0.288 4.628 4.340 -0.000 0.000 0.197 100 R C 0.495 176.756 176.300 -0.064 0.000 0.990 100 R CA 0.806 56.884 56.100 -0.036 0.000 1.048 100 R CB 0.341 30.630 30.300 -0.017 0.000 0.997 100 R HN 0.825 nan 8.270 nan 0.000 0.502 101 G N 2.392 111.145 108.800 -0.078 0.000 2.894 101 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.263 101 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.263 101 G C -0.872 173.937 174.900 -0.151 0.000 1.013 101 G CA 0.119 45.149 45.100 -0.116 0.000 1.226 101 G HN 0.433 nan 8.290 nan 0.000 0.563 102 Q N -0.202 119.496 119.800 -0.170 0.000 2.501 102 Q HA 0.699 5.039 4.340 -0.000 0.000 0.288 102 Q C -0.375 175.482 176.000 -0.240 0.000 1.051 102 Q CA -1.536 54.160 55.803 -0.179 0.000 0.788 102 Q CB 1.586 30.288 28.738 -0.059 0.000 1.469 102 Q HN 0.381 nan 8.270 nan 0.000 0.416 103 W N 0.774 122.028 121.300 -0.077 0.000 2.193 103 W HA 0.451 5.111 4.660 -0.000 0.000 0.338 103 W C 0.371 176.781 176.519 -0.182 0.000 1.310 103 W CA -0.116 57.161 57.345 -0.113 0.000 1.243 103 W CB 0.614 30.033 29.460 -0.068 0.000 1.165 103 W HN 0.704 nan 8.180 nan 0.000 0.566 104 A N 2.591 125.412 122.820 0.002 0.000 2.302 104 A HA 0.875 5.195 4.320 -0.000 0.000 0.285 104 A C 0.461 177.889 177.584 -0.260 0.000 1.105 104 A CA 0.363 52.324 52.037 -0.127 0.000 0.816 104 A CB 0.474 19.242 19.000 -0.387 0.000 1.067 104 A HN 1.360 nan 8.150 nan 0.000 0.489 105 G N -0.275 108.356 108.800 -0.281 0.000 2.408 105 G HA2 0.409 4.369 3.960 -0.000 0.000 0.682 105 G HA3 0.409 4.369 3.960 -0.000 0.000 0.682 105 G C -0.125 174.465 174.900 -0.517 0.000 1.303 105 G CA -0.216 44.470 45.100 -0.688 0.000 0.966 105 G HN 1.941 nan 8.290 nan 0.000 0.560 106 S N -0.076 115.359 115.700 -0.443 0.000 2.608 106 S HA 0.705 5.174 4.470 -0.000 0.000 0.261 106 S C 1.733 176.228 174.600 -0.176 0.000 1.314 106 S CA 0.955 59.066 58.200 -0.148 0.000 0.992 106 S CB 0.968 64.198 63.200 0.050 0.000 0.935 106 S HN 2.854 nan 8.310 nan 0.000 0.564 107 G N 1.259 110.023 108.800 -0.060 0.000 2.611 107 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.301 107 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.301 107 G C 0.851 175.717 174.900 -0.057 0.000 1.233 107 G CA 0.650 45.730 45.100 -0.033 0.000 0.993 107 G HN 1.897 nan 8.290 nan 0.000 0.553 108 A N 0.643 123.441 122.820 -0.038 0.000 2.238 108 A HA 0.621 4.941 4.320 -0.000 0.000 0.208 108 A C 1.985 179.554 177.584 -0.026 0.000 1.177 108 A CA 1.738 53.769 52.037 -0.010 0.000 0.804 108 A CB -0.928 18.087 19.000 0.025 0.000 0.823 108 A HN 2.895 nan 8.150 nan 0.000 0.482 109 G N -1.520 107.169 108.800 -0.186 0.000 2.661 109 G HA2 0.046 4.005 3.960 -0.000 0.000 0.685 109 G HA3 0.046 4.005 3.960 -0.000 0.000 0.685 109 G C -0.716 173.990 174.900 -0.324 0.000 1.298 109 G CA -0.612 44.287 45.100 -0.335 0.000 0.855 109 G HN 0.466 nan 8.290 nan 0.000 0.560 110 F N 1.289 121.257 119.950 0.031 0.000 2.388 110 F HA 0.487 5.013 4.527 -0.000 0.000 0.358 110 F C 0.883 176.484 175.800 -0.333 0.000 1.122 110 F CA -1.100 56.840 58.000 -0.101 0.000 1.056 110 F CB 1.508 40.493 39.000 -0.026 0.000 1.155 110 F HN 0.444 nan 8.300 nan 0.000 0.461 111 E N 3.726 123.591 120.200 -0.558 0.000 2.373 111 E HA 0.279 4.629 4.350 -0.000 0.000 0.267 111 E C -0.145 175.989 176.600 -0.778 0.000 1.032 111 E CA -0.525 54.976 56.400 -1.498 0.000 0.889 111 E CB 0.965 29.938 29.700 -1.212 0.000 0.984 111 E HN 0.339 nan 8.360 nan 0.000 0.425 112 R N 1.037 121.049 120.500 -0.815 0.000 2.445 112 R HA 0.423 4.763 4.340 -0.000 0.000 0.308 112 R C -0.342 175.981 176.300 0.038 0.000 0.961 112 R CA -0.805 55.270 56.100 -0.042 0.000 0.862 112 R CB 1.517 32.075 30.300 0.431 0.000 1.144 112 R HN 0.541 nan 8.270 nan 0.000 0.447 113 A N 2.751 125.589 122.820 0.030 0.000 2.466 113 A HA 0.082 4.402 4.320 -0.000 0.000 0.238 113 A C 0.203 177.872 177.584 0.143 0.000 1.074 113 A CA -0.095 51.974 52.037 0.054 0.000 0.774 113 A CB 0.121 19.123 19.000 0.003 0.000 1.015 113 A HN 0.670 nan 8.150 nan 0.000 0.498 114 E N 0.105 120.394 120.200 0.147 0.000 2.404 114 E HA 0.359 4.709 4.350 -0.000 0.000 0.261 114 E C 1.056 177.734 176.600 0.129 0.000 1.074 114 E CA 0.756 57.260 56.400 0.174 0.000 0.917 114 E CB 0.271 30.059 29.700 0.147 0.000 0.965 114 E HN 1.349 nan 8.360 nan 0.000 0.433 115 G N 1.685 110.582 108.800 0.162 0.000 2.198 115 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 115 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 115 G C 0.618 175.554 174.900 0.061 0.000 1.025 115 G CA 0.545 45.723 45.100 0.129 0.000 0.769 115 G HN 0.401 nan 8.290 nan 0.000 0.507 116 S N -1.070 114.633 115.700 0.005 0.000 2.557 116 S HA 0.450 4.920 4.470 -0.000 0.000 0.223 116 S C -0.106 174.063 174.600 -0.718 0.000 0.969 116 S CA 0.102 58.097 58.200 -0.341 0.000 0.927 116 S CB 0.204 63.125 63.200 -0.466 0.000 0.806 116 S HN 0.528 nan 8.310 nan 0.000 0.489 117 Y N -0.080 120.314 120.300 0.157 0.000 2.504 117 Y HA 0.564 5.114 4.550 -0.000 0.000 0.344 117 Y C -0.463 175.553 175.900 0.192 0.000 1.023 117 Y CA -1.067 57.133 58.100 0.167 0.000 1.020 117 Y CB 1.090 39.731 38.460 0.302 0.000 1.282 117 Y HN -0.087 nan 8.280 nan 0.000 0.454 118 I N 3.001 123.725 120.570 0.258 0.000 2.404 118 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 118 I C -1.206 175.049 176.117 0.231 0.000 0.992 118 I CA -0.797 60.649 61.300 0.243 0.000 1.149 118 I CB 1.358 39.439 38.000 0.135 0.000 1.315 118 I HN 0.539 nan 8.210 nan 0.000 0.446 119 Y N 6.220 126.654 120.300 0.223 0.000 2.360 119 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 119 Y C -0.127 175.854 175.900 0.134 0.000 1.039 119 Y CA -0.647 57.575 58.100 0.203 0.000 1.109 119 Y CB 1.992 40.537 38.460 0.142 0.000 1.201 119 Y HN 0.396 nan 8.280 nan 0.000 0.458 120 I N 3.021 123.744 120.570 0.255 0.000 2.436 120 I HA 0.862 5.032 4.170 -0.000 0.000 0.289 120 I C -1.257 174.976 176.117 0.192 0.000 1.010 120 I CA -0.299 61.111 61.300 0.184 0.000 1.098 120 I CB 0.794 38.867 38.000 0.122 0.000 1.266 120 I HN 0.707 nan 8.210 nan 0.000 0.434 121 A N 7.939 130.849 122.820 0.151 0.000 2.609 121 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 121 A C -2.977 174.616 177.584 0.016 0.000 1.096 121 A CA -1.379 50.725 52.037 0.111 0.000 0.684 121 A CB 1.552 20.612 19.000 0.099 0.000 1.282 121 A HN 0.446 nan 8.150 nan 0.000 0.412 122 P HA -0.015 nan 4.420 nan 0.000 0.265 122 P C -0.554 176.639 177.300 -0.179 0.000 1.187 122 P CA 0.128 62.933 63.100 -0.491 0.000 0.766 122 P CB 0.357 31.382 31.700 -1.126 0.000 0.820 123 N N 3.041 121.691 118.700 -0.083 0.000 3.178 123 N HA -0.033 4.707 4.740 -0.000 0.000 0.300 123 N C 0.280 175.768 175.510 -0.036 0.000 1.242 123 N CA -0.110 52.916 53.050 -0.041 0.000 1.192 123 N CB -1.194 37.292 38.487 -0.002 0.000 1.463 123 N HN 0.304 nan 8.380 nan 0.000 0.539 124 N N 0.179 118.848 118.700 -0.050 0.000 2.184 124 N HA 0.178 4.917 4.740 -0.000 0.000 0.234 124 N C 0.890 176.427 175.510 0.045 0.000 1.282 124 N CA 0.221 53.268 53.050 -0.005 0.000 0.877 124 N CB 0.144 38.614 38.487 -0.028 0.000 1.184 124 N HN 0.208 nan 8.380 nan 0.000 0.510 125 G N 0.583 109.392 108.800 0.015 0.000 2.194 125 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 125 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 125 G C 0.679 175.630 174.900 0.084 0.000 0.987 125 G CA 0.287 45.404 45.100 0.028 0.000 0.635 125 G HN 0.314 nan 8.290 nan 0.000 0.520 126 L N 0.671 121.950 121.223 0.094 0.000 2.129 126 L HA 0.120 4.460 4.340 -0.000 0.000 0.212 126 L C 2.330 179.232 176.870 0.054 0.000 1.087 126 L CA 2.430 57.347 54.840 0.129 0.000 0.757 126 L CB -0.274 41.831 42.059 0.078 0.000 0.896 126 L HN 0.456 nan 8.230 nan 0.000 0.434 127 L N -1.596 119.586 121.223 -0.068 0.000 2.611 127 L HA 0.003 4.343 4.340 -0.000 0.000 0.229 127 L C 1.924 178.643 176.870 -0.252 0.000 1.137 127 L CA 0.140 54.877 54.840 -0.172 0.000 0.901 127 L CB -0.761 41.180 42.059 -0.196 0.000 1.098 127 L HN 0.193 nan 8.230 nan 0.000 0.456 128 T N -0.103 114.237 114.554 -0.356 0.000 2.597 128 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 128 T C 1.989 176.460 174.700 -0.382 0.000 1.053 128 T CA 2.488 64.251 62.100 -0.563 0.000 1.165 128 T CB -0.300 67.730 68.868 -1.397 0.000 0.863 128 T HN 0.562 nan 8.240 nan 0.000 0.427 129 T N 0.046 114.435 114.554 -0.275 0.000 3.023 129 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 129 T C 2.021 176.649 174.700 -0.119 0.000 1.093 129 T CA 0.493 62.512 62.100 -0.135 0.000 1.129 129 T CB -0.635 68.234 68.868 0.002 0.000 0.899 129 T HN 0.185 nan 8.240 nan 0.000 0.491 130 V N 1.716 121.543 119.914 -0.145 0.000 2.295 130 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 130 V C 2.728 178.789 176.094 -0.054 0.000 1.049 130 V CA 1.579 63.803 62.300 -0.128 0.000 1.024 130 V CB -0.659 30.818 31.823 -0.577 0.000 0.648 130 V HN 0.474 nan 8.190 nan 0.000 0.447 131 L N -0.635 120.511 121.223 -0.130 0.000 2.056 131 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 131 L C 2.553 179.418 176.870 -0.008 0.000 1.078 131 L CA 1.575 56.396 54.840 -0.033 0.000 0.749 131 L CB -0.679 41.322 42.059 -0.096 0.000 0.901 131 L HN 0.377 nan 8.230 nan 0.000 0.433 132 E N 0.238 120.387 120.200 -0.085 0.000 2.058 132 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 132 E C 2.066 178.591 176.600 -0.125 0.000 0.997 132 E CA 1.543 57.886 56.400 -0.095 0.000 0.801 132 E CB 0.004 29.632 29.700 -0.121 0.000 0.746 132 E HN 0.513 nan 8.360 nan 0.000 0.450 133 E N -0.862 119.215 120.200 -0.206 0.000 2.230 133 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 133 E C 1.707 178.035 176.600 -0.453 0.000 0.987 133 E CA 0.515 56.694 56.400 -0.369 0.000 0.841 133 E CB 0.241 29.636 29.700 -0.507 0.000 0.783 133 E HN 0.367 nan 8.360 nan 0.000 0.481 134 H N -0.871 118.184 119.070 -0.025 0.000 2.855 134 H HA 0.209 4.765 4.556 -0.000 0.000 0.259 134 H C 1.131 176.496 175.328 0.062 0.000 0.972 134 H CA 0.759 56.822 56.048 0.026 0.000 1.213 134 H CB 0.916 30.707 29.762 0.048 0.000 1.451 134 H HN 0.156 nan 8.280 nan 0.000 0.484 135 G N 1.281 110.172 108.800 0.153 0.000 2.877 135 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.279 135 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.279 135 G C -0.695 174.372 174.900 0.279 0.000 1.431 135 G CA 0.057 45.251 45.100 0.157 0.000 0.883 135 G HN 0.576 nan 8.290 nan 0.000 0.547 136 Y N -3.179 117.151 120.300 0.050 0.000 2.597 136 Y HA 0.752 5.301 4.550 -0.000 0.000 0.340 136 Y C 0.576 176.505 175.900 0.048 0.000 1.097 136 Y CA -1.279 56.859 58.100 0.062 0.000 1.037 136 Y CB 0.975 39.459 38.460 0.040 0.000 1.305 136 Y HN 0.447 nan 8.280 nan 0.000 0.463 137 L N 0.816 122.112 121.223 0.121 0.000 2.470 137 L HA 0.311 4.651 4.340 -0.000 0.000 0.219 137 L C -0.275 176.628 176.870 0.055 0.000 1.071 137 L CA 0.507 55.365 54.840 0.030 0.000 0.850 137 L CB 0.338 42.454 42.059 0.094 0.000 1.040 137 L HN 0.856 nan 8.230 nan 0.000 0.475 138 E N -0.599 119.732 120.200 0.219 0.000 2.380 138 E HA 0.686 5.035 4.350 -0.000 0.000 0.281 138 E C -1.460 175.213 176.600 0.122 0.000 0.999 138 E CA -0.933 55.540 56.400 0.122 0.000 0.800 138 E CB 2.034 31.837 29.700 0.171 0.000 1.228 138 E HN -0.085 nan 8.360 nan 0.000 0.436 139 A N 1.894 124.566 122.820 -0.246 0.000 2.455 139 A HA 0.727 5.047 4.320 -0.000 0.000 0.300 139 A C -1.983 175.247 177.584 -0.589 0.000 1.040 139 A CA -0.631 51.252 52.037 -0.257 0.000 0.697 139 A CB 0.998 19.849 19.000 -0.248 0.000 1.265 139 A HN 0.524 nan 8.150 nan 0.000 0.407 140 Y N 0.073 120.400 120.300 0.044 0.000 2.524 140 Y HA 0.477 5.027 4.550 -0.000 0.000 0.347 140 Y C 0.264 176.180 175.900 0.027 0.000 1.005 140 Y CA -0.625 57.500 58.100 0.042 0.000 1.025 140 Y CB 1.866 40.363 38.460 0.061 0.000 1.275 140 Y HN 0.785 nan 8.280 nan 0.000 0.460 141 E N 1.495 121.795 120.200 0.168 0.000 2.338 141 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 141 E C -1.188 175.480 176.600 0.113 0.000 1.029 141 E CA -0.302 56.161 56.400 0.106 0.000 0.872 141 E CB 0.881 30.627 29.700 0.076 0.000 1.015 141 E HN 0.454 nan 8.360 nan 0.000 0.417 142 V N 5.308 125.270 119.914 0.079 0.000 2.320 142 V HA 0.097 4.217 4.120 -0.000 0.000 0.265 142 V C 0.969 177.062 176.094 -0.002 0.000 1.048 142 V CA 0.303 62.626 62.300 0.039 0.000 0.865 142 V CB 0.520 32.362 31.823 0.032 0.000 1.043 142 V HN 0.916 nan 8.190 nan 0.000 0.474 143 T N -0.650 113.898 114.554 -0.011 0.000 2.993 143 T HA 0.113 4.463 4.350 -0.000 0.000 0.260 143 T C 0.927 175.595 174.700 -0.054 0.000 0.939 143 T CA 0.354 62.438 62.100 -0.027 0.000 0.886 143 T CB 0.366 69.237 68.868 0.005 0.000 1.209 143 T HN 0.472 nan 8.240 nan 0.000 0.518 144 S N 3.944 119.605 115.700 -0.064 0.000 2.537 144 S HA 0.225 4.695 4.470 -0.000 0.000 0.286 144 S C -1.244 173.266 174.600 -0.150 0.000 1.299 144 S CA -1.157 56.994 58.200 -0.081 0.000 1.067 144 S CB 0.940 64.104 63.200 -0.059 0.000 0.864 144 S HN 0.189 nan 8.310 nan 0.000 0.494 145 P HA -0.010 nan 4.420 nan 0.000 0.234 145 P C 0.487 177.672 177.300 -0.192 0.000 1.167 145 P CA 0.681 63.703 63.100 -0.131 0.000 0.763 145 P CB 0.093 31.747 31.700 -0.077 0.000 0.835 146 K N 0.104 120.360 120.400 -0.240 0.000 2.217 146 K HA -0.021 4.298 4.320 -0.000 0.000 0.202 146 K C 1.767 177.849 176.600 -0.863 0.000 1.051 146 K CA 1.464 57.520 56.287 -0.384 0.000 0.952 146 K CB -0.092 32.283 32.500 -0.207 0.000 0.736 146 K HN 0.176 nan 8.250 nan 0.000 0.453 147 V N -1.853 117.597 119.914 -0.773 0.000 3.548 147 V HA 0.296 4.416 4.120 -0.000 0.000 0.279 147 V C 0.383 176.270 176.094 -0.345 0.000 1.446 147 V CA -0.509 61.286 62.300 -0.842 0.000 1.023 147 V CB -0.332 31.000 31.823 -0.817 0.000 0.820 147 V HN 0.147 nan 8.190 nan 0.000 0.438 148 I N -3.055 117.356 120.570 -0.264 0.000 3.042 148 I HA 0.802 4.972 4.170 -0.000 0.000 0.310 148 I C -3.042 172.986 176.117 -0.149 0.000 1.117 148 I CA -2.828 58.364 61.300 -0.180 0.000 1.003 148 I CB 1.813 39.700 38.000 -0.189 0.000 1.228 148 I HN -0.201 nan 8.210 nan 0.000 0.443 149 P HA 0.162 nan 4.420 nan 0.000 0.269 149 P C -0.148 177.101 177.300 -0.085 0.000 1.209 149 P CA 0.018 63.062 63.100 -0.093 0.000 0.776 149 P CB 0.667 32.318 31.700 -0.081 0.000 0.876 150 E N 0.829 120.993 120.200 -0.060 0.000 2.110 150 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 150 E C 0.258 176.841 176.600 -0.028 0.000 0.988 150 E CA 1.156 57.530 56.400 -0.043 0.000 0.804 150 E CB 0.031 29.713 29.700 -0.030 0.000 0.745 150 E HN 0.547 nan 8.360 nan 0.000 0.458 151 Q N 0.934 120.722 119.800 -0.021 0.000 2.700 151 Q HA 0.254 4.594 4.340 -0.000 0.000 0.249 151 Q C -2.490 173.514 176.000 0.007 0.000 1.033 151 Q CA -1.799 54.005 55.803 0.001 0.000 0.804 151 Q CB 1.467 30.210 28.738 0.008 0.000 1.164 151 Q HN 0.036 nan 8.270 nan 0.000 0.500 152 P HA 0.008 nan 4.420 nan 0.000 0.275 152 P C -0.298 177.074 177.300 0.120 0.000 1.227 152 P CA -0.387 62.720 63.100 0.012 0.000 0.781 152 P CB 0.696 32.338 31.700 -0.096 0.000 0.906 153 E N 5.003 125.276 120.200 0.121 0.000 2.493 153 E HA -0.028 4.322 4.350 -0.000 0.000 0.255 153 E C -1.527 175.206 176.600 0.223 0.000 0.999 153 E CA -1.116 55.381 56.400 0.161 0.000 0.934 153 E CB -0.020 29.793 29.700 0.189 0.000 0.940 153 E HN 0.291 nan 8.360 nan 0.000 0.473 154 P HA -0.160 nan 4.420 nan 0.000 0.215 154 P C 0.698 177.945 177.300 -0.087 0.000 1.153 154 P CA 1.704 64.815 63.100 0.019 0.000 0.853 154 P CB 0.051 31.747 31.700 -0.007 0.000 0.788 155 T N -6.158 108.406 114.554 0.017 0.000 3.122 155 T HA 0.157 4.507 4.350 -0.000 0.000 0.250 155 T C 0.267 175.036 174.700 0.116 0.000 1.067 155 T CA -0.097 62.002 62.100 -0.002 0.000 0.966 155 T CB -0.657 68.203 68.868 -0.014 0.000 1.002 155 T HN -0.145 nan 8.240 nan 0.000 0.542 156 F N 1.584 121.561 119.950 0.044 0.000 2.623 156 F HA 0.457 4.983 4.527 -0.000 0.000 0.361 156 F C -0.090 175.795 175.800 0.142 0.000 1.469 156 F CA -2.812 55.242 58.000 0.090 0.000 1.126 156 F CB -0.055 38.992 39.000 0.079 0.000 1.221 156 F HN -0.002 nan 8.300 nan 0.000 0.536 157 Y N 0.353 120.663 120.300 0.016 0.000 2.403 157 Y HA -0.068 4.482 4.550 -0.000 0.000 0.291 157 Y C 2.423 178.218 175.900 -0.175 0.000 1.143 157 Y CA 0.931 58.824 58.100 -0.346 0.000 1.257 157 Y CB -0.969 36.841 38.460 -1.084 0.000 0.984 157 Y HN 0.349 nan 8.280 nan 0.000 0.550 158 A N 0.063 123.099 122.820 0.359 0.000 1.948 158 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 158 A C 2.480 180.176 177.584 0.187 0.000 1.177 158 A CA 2.086 54.409 52.037 0.477 0.000 0.636 158 A CB -0.597 18.797 19.000 0.655 0.000 0.815 158 A HN 0.421 nan 8.150 nan 0.000 0.449 159 R N -0.822 119.571 120.500 -0.179 0.000 2.057 159 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 159 R C 1.993 178.121 176.300 -0.287 0.000 1.136 159 R CA 1.234 57.031 56.100 -0.506 0.000 0.968 159 R CB -0.173 29.337 30.300 -1.316 0.000 0.863 159 R HN 0.479 nan 8.270 nan 0.000 0.433 160 E N 0.155 120.214 120.200 -0.236 0.000 2.072 160 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 160 E C 1.584 178.054 176.600 -0.216 0.000 0.982 160 E CA 1.055 57.326 56.400 -0.214 0.000 0.803 160 E CB 0.125 29.698 29.700 -0.211 0.000 0.755 160 E HN 0.368 nan 8.360 nan 0.000 0.453 161 M N -0.205 119.274 119.600 -0.203 0.000 2.313 161 M HA 0.157 4.637 4.480 -0.000 0.000 0.273 161 M C 1.357 177.694 176.300 0.062 0.000 1.049 161 M CA 0.030 55.248 55.300 -0.137 0.000 1.004 161 M CB 0.996 33.467 32.600 -0.216 0.000 1.461 161 M HN -0.108 nan 8.290 nan 0.000 0.514 162 V N -1.017 118.935 119.914 0.064 0.000 3.442 162 V HA 0.292 4.412 4.120 -0.000 0.000 0.205 162 V C 2.195 178.268 176.094 -0.035 0.000 1.320 162 V CA 1.009 63.372 62.300 0.105 0.000 1.306 162 V CB -0.581 31.401 31.823 0.265 0.000 1.267 162 V HN 0.269 nan 8.190 nan 0.000 0.538 163 A N 0.514 123.263 122.820 -0.118 0.000 1.865 163 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 163 A C 2.088 179.521 177.584 -0.251 0.000 1.191 163 A CA 2.303 54.153 52.037 -0.312 0.000 0.623 163 A CB -0.630 18.143 19.000 -0.377 0.000 0.826 163 A HN 0.469 nan 8.150 nan 0.000 0.444 164 I N 0.442 120.896 120.570 -0.192 0.000 2.099 164 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 164 I C -0.386 175.694 176.117 -0.062 0.000 1.066 164 I CA 1.892 63.105 61.300 -0.145 0.000 1.324 164 I CB -1.000 36.935 38.000 -0.110 0.000 1.037 164 I HN 0.278 nan 8.210 nan 0.000 0.401 165 P HA -0.147 nan 4.420 nan 0.000 0.220 165 P C 1.690 178.973 177.300 -0.029 0.000 1.148 165 P CA 1.916 65.003 63.100 -0.021 0.000 0.803 165 P CB -0.212 31.448 31.700 -0.067 0.000 0.782 166 S N 0.244 115.902 115.700 -0.070 0.000 2.399 166 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 166 S C 2.202 176.728 174.600 -0.124 0.000 1.022 166 S CA 1.202 59.350 58.200 -0.087 0.000 0.983 166 S CB -1.310 61.814 63.200 -0.127 0.000 0.803 166 S HN 0.145 nan 8.310 nan 0.000 0.480 167 A N 1.720 124.430 122.820 -0.182 0.000 1.929 167 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 167 A C 2.150 179.607 177.584 -0.212 0.000 1.176 167 A CA 1.195 53.087 52.037 -0.241 0.000 0.628 167 A CB -1.005 17.798 19.000 -0.328 0.000 0.816 167 A HN 0.696 nan 8.150 nan 0.000 0.444 168 H N -0.079 118.914 119.070 -0.128 0.000 2.353 168 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 168 H C 2.064 177.406 175.328 0.024 0.000 1.090 168 H CA 1.713 57.707 56.048 -0.091 0.000 1.327 168 H CB -0.237 29.354 29.762 -0.286 0.000 1.383 168 H HN 0.414 nan 8.280 nan 0.000 0.508 169 L N 0.129 121.420 121.223 0.113 0.000 2.017 169 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 169 L C 2.955 179.849 176.870 0.039 0.000 1.073 169 L CA 0.940 55.843 54.840 0.106 0.000 0.745 169 L CB -0.515 41.582 42.059 0.065 0.000 0.894 169 L HN 0.189 nan 8.230 nan 0.000 0.432 170 A N 0.116 122.921 122.820 -0.025 0.000 1.940 170 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 170 A C 2.387 179.953 177.584 -0.030 0.000 1.176 170 A CA 1.725 53.727 52.037 -0.057 0.000 0.631 170 A CB -0.667 18.268 19.000 -0.109 0.000 0.814 170 A HN 0.410 nan 8.150 nan 0.000 0.446 171 A N -2.057 120.755 122.820 -0.013 0.000 2.209 171 A HA 0.385 4.705 4.320 -0.000 0.000 0.212 171 A C 1.776 179.388 177.584 0.046 0.000 1.158 171 A CA 1.350 53.391 52.037 0.008 0.000 0.742 171 A CB -0.839 18.160 19.000 -0.002 0.000 0.790 171 A HN 1.911 nan 8.150 nan 0.000 0.472 172 G N -2.217 106.621 108.800 0.063 0.000 2.163 172 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.213 172 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.213 172 G C 0.050 174.988 174.900 0.064 0.000 0.991 172 G CA -0.094 45.032 45.100 0.042 0.000 0.653 172 G HN 0.618 nan 8.290 nan 0.000 0.518 173 F N 2.828 122.781 119.950 0.005 0.000 2.608 173 F HA 0.475 5.002 4.527 -0.000 0.000 0.380 173 F C -1.463 174.316 175.800 -0.036 0.000 1.083 173 F CA -1.318 56.680 58.000 -0.004 0.000 1.266 173 F CB 0.671 39.687 39.000 0.027 0.000 1.076 173 F HN -0.008 nan 8.300 nan 0.000 0.574 174 P HA -0.030 nan 4.420 nan 0.000 0.267 174 P C 0.503 177.708 177.300 -0.158 0.000 1.209 174 P CA -0.104 62.814 63.100 -0.303 0.000 0.763 174 P CB 0.827 32.285 31.700 -0.402 0.000 0.816 175 L N 4.480 125.661 121.223 -0.070 0.000 2.043 175 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 175 L C 1.988 178.609 176.870 -0.415 0.000 1.075 175 L CA 2.572 57.374 54.840 -0.064 0.000 0.752 175 L CB -1.389 40.691 42.059 0.035 0.000 0.891 175 L HN 0.398 nan 8.230 nan 0.000 0.432 176 S N -1.774 113.562 115.700 -0.608 0.000 2.507 176 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 176 S C 1.565 175.833 174.600 -0.553 0.000 0.988 176 S CA 1.069 58.628 58.200 -1.069 0.000 0.944 176 S CB -0.647 62.266 63.200 -0.477 0.000 0.762 176 S HN 0.695 nan 8.310 nan 0.000 0.526 177 E N 0.880 120.909 120.200 -0.285 0.000 2.479 177 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 177 E C 1.788 178.499 176.600 0.185 0.000 1.049 177 E CA 0.444 56.796 56.400 -0.080 0.000 0.870 177 E CB 0.345 29.895 29.700 -0.249 0.000 0.944 177 E HN 0.637 nan 8.360 nan 0.000 0.492 178 V N -2.407 117.589 119.914 0.136 0.000 3.041 178 V HA 0.234 4.354 4.120 -0.000 0.000 0.260 178 V C 0.821 176.947 176.094 0.053 0.000 1.105 178 V CA 1.023 63.386 62.300 0.104 0.000 1.125 178 V CB -0.113 31.745 31.823 0.059 0.000 0.730 178 V HN 0.167 nan 8.190 nan 0.000 0.479 179 G N 0.625 109.461 108.800 0.061 0.000 2.327 179 G HA2 0.320 4.280 3.960 -0.000 0.000 0.291 179 G HA3 0.320 4.280 3.960 -0.000 0.000 0.291 179 G C -0.684 174.317 174.900 0.169 0.000 1.290 179 G CA -0.730 44.425 45.100 0.092 0.000 0.857 179 G HN 0.784 nan 8.290 nan 0.000 0.520 180 R N -0.122 120.474 120.500 0.160 0.000 2.594 180 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 180 R C -2.563 173.891 176.300 0.257 0.000 1.074 180 R CA -0.954 55.256 56.100 0.184 0.000 1.105 180 R CB 0.178 30.540 30.300 0.103 0.000 1.008 180 R HN 0.221 nan 8.270 nan 0.000 0.472 181 P HA -0.027 nan 4.420 nan 0.000 0.265 181 P C -0.736 176.529 177.300 -0.058 0.000 1.193 181 P CA 0.200 63.287 63.100 -0.023 0.000 0.765 181 P CB 0.471 32.166 31.700 -0.007 0.000 0.823 182 L N 3.038 124.174 121.223 -0.143 0.000 2.289 182 L HA 0.275 4.615 4.340 -0.000 0.000 0.285 182 L C 1.083 177.888 176.870 -0.108 0.000 1.049 182 L CA -0.526 54.245 54.840 -0.115 0.000 0.804 182 L CB 0.642 42.627 42.059 -0.124 0.000 1.195 182 L HN 0.330 nan 8.230 nan 0.000 0.428 183 E N 1.197 121.316 120.200 -0.135 0.000 2.390 183 E HA -0.068 4.282 4.350 -0.000 0.000 0.261 183 E C 0.079 176.596 176.600 -0.138 0.000 1.076 183 E CA -0.211 56.126 56.400 -0.105 0.000 0.905 183 E CB 1.114 30.764 29.700 -0.083 0.000 0.984 183 E HN 0.554 nan 8.360 nan 0.000 0.427 184 D N 0.910 121.329 120.400 0.031 0.000 2.133 184 D HA -0.218 4.421 4.640 -0.000 0.000 0.195 184 D C 1.749 178.058 176.300 0.014 0.000 0.997 184 D CA 1.842 55.900 54.000 0.096 0.000 0.840 184 D CB 0.023 40.919 40.800 0.161 0.000 0.947 184 D HN 0.626 nan 8.370 nan 0.000 0.452 185 H N -0.859 118.227 119.070 0.026 0.000 2.521 185 H HA 0.117 4.673 4.556 -0.000 0.000 0.286 185 H C 1.339 176.669 175.328 0.003 0.000 1.034 185 H CA 1.131 57.185 56.048 0.010 0.000 1.278 185 H CB -0.316 29.453 29.762 0.010 0.000 1.386 185 H HN 0.269 nan 8.280 nan 0.000 0.567 186 E N 0.709 120.621 120.200 -0.481 0.000 2.478 186 E HA 0.124 4.473 4.350 -0.000 0.000 0.194 186 E C -0.100 176.410 176.600 -0.150 0.000 1.045 186 E CA -0.045 56.173 56.400 -0.304 0.000 0.868 186 E CB 0.388 29.880 29.700 -0.346 0.000 0.885 186 E HN 0.574 nan 8.360 nan 0.000 0.505 187 I N 2.375 122.862 120.570 -0.139 0.000 2.301 187 I HA 0.067 4.237 4.170 -0.000 0.000 0.292 187 I C 0.039 176.099 176.117 -0.094 0.000 1.046 187 I CA -0.630 60.591 61.300 -0.132 0.000 1.282 187 I CB 1.143 39.021 38.000 -0.203 0.000 1.409 187 I HN -0.226 nan 8.210 nan 0.000 0.484 188 V N 7.520 127.392 119.914 -0.070 0.000 2.673 188 V HA 0.125 4.245 4.120 -0.000 0.000 0.303 188 V C 0.488 176.535 176.094 -0.078 0.000 1.046 188 V CA 0.172 62.447 62.300 -0.042 0.000 1.126 188 V CB 0.423 32.240 31.823 -0.010 0.000 0.934 188 V HN 0.704 nan 8.190 nan 0.000 0.487 189 R N 3.145 123.600 120.500 -0.075 0.000 2.807 189 R HA 0.637 4.977 4.340 -0.000 0.000 0.276 189 R C -0.870 175.388 176.300 -0.069 0.000 0.979 189 R CA -0.623 55.376 56.100 -0.168 0.000 0.928 189 R CB 2.056 32.235 30.300 -0.201 0.000 1.191 189 R HN 0.658 nan 8.270 nan 0.000 0.471 190 F N -0.433 119.507 119.950 -0.017 0.000 2.377 190 F HA 0.500 5.027 4.527 -0.000 0.000 0.328 190 F C 0.077 175.871 175.800 -0.011 0.000 1.094 190 F CA -1.471 56.522 58.000 -0.011 0.000 1.093 190 F CB 0.527 39.520 39.000 -0.012 0.000 1.214 190 F HN 0.284 nan 8.300 nan 0.000 0.518 191 N N 1.798 120.673 118.700 0.292 0.000 2.430 191 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 191 N C -0.916 174.768 175.510 0.291 0.000 1.100 191 N CA -0.327 52.838 53.050 0.192 0.000 0.961 191 N CB 0.546 39.098 38.487 0.108 0.000 1.075 191 N HN 0.708 nan 8.380 nan 0.000 0.478 192 R N 3.955 124.598 120.500 0.237 0.000 2.202 192 R HA 0.341 4.681 4.340 -0.000 0.000 0.334 192 R C -2.125 174.239 176.300 0.106 0.000 1.036 192 R CA -1.593 54.645 56.100 0.229 0.000 0.878 192 R CB 0.423 30.850 30.300 0.212 0.000 1.067 192 R HN 0.512 nan 8.270 nan 0.000 0.457 193 P HA 0.012 nan 4.420 nan 0.000 0.264 193 P C -1.020 176.301 177.300 0.036 0.000 1.193 193 P CA -0.027 63.096 63.100 0.038 0.000 0.763 193 P CB 0.994 32.703 31.700 0.015 0.000 0.810 194 A N 3.330 126.168 122.820 0.029 0.000 2.371 194 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 194 A C 0.032 177.631 177.584 0.025 0.000 1.089 194 A CA -0.485 51.568 52.037 0.026 0.000 0.794 194 A CB 0.226 19.236 19.000 0.018 0.000 1.029 194 A HN 0.407 nan 8.150 nan 0.000 0.488 195 V N 3.453 123.385 119.914 0.031 0.000 2.415 195 V HA 0.144 4.264 4.120 -0.000 0.000 0.267 195 V C 0.462 176.567 176.094 0.017 0.000 1.042 195 V CA -0.017 62.300 62.300 0.029 0.000 1.000 195 V CB -0.082 31.767 31.823 0.043 0.000 1.015 195 V HN 1.012 nan 8.190 nan 0.000 0.478 196 E N 4.250 124.458 120.200 0.013 0.000 2.283 196 E HA 0.515 4.865 4.350 -0.000 0.000 0.271 196 E C -0.519 176.085 176.600 0.005 0.000 1.031 196 E CA -0.834 55.571 56.400 0.008 0.000 0.868 196 E CB 1.299 31.003 29.700 0.008 0.000 1.094 196 E HN 0.612 nan 8.360 nan 0.000 0.401 197 Q N 1.111 120.912 119.800 0.002 0.000 2.314 197 Q HA 0.121 4.461 4.340 -0.000 0.000 0.259 197 Q C -1.409 174.591 176.000 -0.000 0.000 0.951 197 Q CA -0.535 55.268 55.803 -0.000 0.000 0.909 197 Q CB 1.026 29.762 28.738 -0.004 0.000 1.236 197 Q HN 0.496 nan 8.270 nan 0.000 0.444 198 D N 3.641 124.042 120.400 0.000 0.000 2.458 198 D HA 0.396 5.036 4.640 -0.000 0.000 0.258 198 D C 0.499 176.799 176.300 -0.001 0.000 1.134 198 D CA 0.781 54.781 54.000 0.000 0.000 0.915 198 D CB 0.172 40.973 40.800 0.002 0.000 1.028 198 D HN 0.785 nan 8.370 nan 0.000 0.508 199 G N 3.898 112.697 108.800 -0.002 0.000 2.523 199 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.271 199 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.271 199 G C 0.828 175.725 174.900 -0.005 0.000 1.146 199 G CA 0.339 45.437 45.100 -0.003 0.000 0.961 199 G HN 0.488 nan 8.290 nan 0.000 0.549 200 E N 1.141 121.338 120.200 -0.005 0.000 2.385 200 E HA 0.450 4.800 4.350 -0.000 0.000 0.194 200 E C 1.476 178.072 176.600 -0.008 0.000 1.013 200 E CA 0.367 56.763 56.400 -0.008 0.000 0.866 200 E CB 0.225 29.920 29.700 -0.008 0.000 0.832 200 E HN 0.862 nan 8.360 nan 0.000 0.500 201 A N 1.786 124.603 122.820 -0.004 0.000 2.425 201 A HA 0.331 4.651 4.320 -0.000 0.000 0.249 201 A C -0.103 177.480 177.584 -0.002 0.000 1.084 201 A CA -0.225 51.810 52.037 -0.002 0.000 0.781 201 A CB 0.164 19.165 19.000 0.002 0.000 1.019 201 A HN 0.144 nan 8.150 nan 0.000 0.490 202 L N 2.672 123.893 121.223 -0.002 0.000 2.295 202 L HA 0.502 4.841 4.340 -0.000 0.000 0.285 202 L C -0.759 176.115 176.870 0.007 0.000 1.035 202 L CA -0.743 54.097 54.840 0.001 0.000 0.806 202 L CB 1.416 43.473 42.059 -0.003 0.000 1.214 202 L HN 0.378 nan 8.230 nan 0.000 0.426 203 V N 2.598 122.518 119.914 0.010 0.000 2.407 203 V HA 0.779 4.899 4.120 -0.000 0.000 0.291 203 V C 0.426 176.529 176.094 0.016 0.000 1.018 203 V CA -0.202 62.106 62.300 0.013 0.000 0.842 203 V CB 1.237 33.066 31.823 0.011 0.000 0.996 203 V HN 0.990 nan 8.190 nan 0.000 0.426 204 G N 3.361 112.172 108.800 0.018 0.000 3.195 204 G HA2 0.845 4.805 3.960 -0.000 0.000 0.217 204 G HA3 0.845 4.805 3.960 -0.000 0.000 0.217 204 G C -0.788 174.120 174.900 0.013 0.000 1.166 204 G CA 0.025 45.135 45.100 0.017 0.000 0.812 204 G HN 1.061 nan 8.290 nan 0.000 0.617 205 V N -2.552 117.365 119.914 0.005 0.000 3.102 205 V HA 0.766 4.886 4.120 -0.000 0.000 0.312 205 V C -0.224 175.870 176.094 -0.000 0.000 1.135 205 V CA -1.118 61.183 62.300 0.002 0.000 1.022 205 V CB 1.494 33.311 31.823 -0.010 0.000 1.056 205 V HN 0.618 nan 8.190 nan 0.000 0.436 206 V N 3.038 122.955 119.914 0.006 0.000 2.421 206 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 206 V C 1.748 177.833 176.094 -0.014 0.000 1.031 206 V CA 0.988 63.293 62.300 0.008 0.000 1.032 206 V CB 0.241 32.072 31.823 0.014 0.000 1.009 206 V HN 1.233 nan 8.190 nan 0.000 0.477 207 S N 3.879 119.567 115.700 -0.020 0.000 2.414 207 S HA 0.344 4.814 4.470 -0.000 0.000 0.227 207 S C 0.707 175.277 174.600 -0.049 0.000 1.022 207 S CA 0.448 58.613 58.200 -0.059 0.000 0.958 207 S CB 0.211 63.336 63.200 -0.125 0.000 0.797 207 S HN 1.296 nan 8.310 nan 0.000 0.493 208 A N 0.322 123.129 122.820 -0.022 0.000 2.605 208 A HA 0.608 4.928 4.320 -0.000 0.000 0.294 208 A C -1.301 176.139 177.584 -0.240 0.000 1.062 208 A CA -0.842 51.120 52.037 -0.126 0.000 0.682 208 A CB 0.637 19.546 19.000 -0.152 0.000 1.278 208 A HN 0.182 nan 8.150 nan 0.000 0.410 209 I N 1.861 122.220 120.570 -0.352 0.000 2.342 209 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 209 I C -0.029 175.564 176.117 -0.873 0.000 1.010 209 I CA -0.247 60.741 61.300 -0.520 0.000 1.308 209 I CB 1.091 38.852 38.000 -0.399 0.000 1.400 209 I HN 0.724 nan 8.210 nan 0.000 0.488 210 D N 6.720 126.618 120.400 -0.837 0.000 2.435 210 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 210 D C 0.132 176.169 176.300 -0.439 0.000 1.215 210 D CA -0.084 53.400 54.000 -0.859 0.000 0.947 210 D CB 0.097 40.322 40.800 -0.958 0.000 1.048 210 D HN 0.252 nan 8.370 nan 0.000 0.512 211 H N 3.555 122.488 119.070 -0.228 0.000 2.629 211 H HA 0.185 4.741 4.556 -0.000 0.000 0.357 211 H C -1.442 173.610 175.328 -0.460 0.000 1.121 211 H CA -1.603 54.333 56.048 -0.187 0.000 1.406 211 H CB 0.780 30.459 29.762 -0.137 0.000 1.456 211 H HN 0.428 nan 8.280 nan 0.000 0.579 212 P HA 0.077 nan 4.420 nan 0.000 0.258 212 P C 0.379 177.587 177.300 -0.153 0.000 1.416 212 P CA 0.184 63.117 63.100 -0.278 0.000 0.927 212 P CB -0.028 31.451 31.700 -0.369 0.000 1.444 213 F N 0.270 120.273 119.950 0.089 0.000 2.569 213 F HA 0.318 4.845 4.527 -0.000 0.000 0.295 213 F C 1.991 177.638 175.800 -0.255 0.000 1.115 213 F CA 0.684 58.651 58.000 -0.056 0.000 1.450 213 F CB -1.150 37.753 39.000 -0.161 0.000 1.107 213 F HN 0.104 nan 8.300 nan 0.000 0.563 214 G N 0.620 109.200 108.800 -0.366 0.000 2.147 214 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.244 214 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.244 214 G C 0.007 174.651 174.900 -0.426 0.000 1.005 214 G CA -0.124 44.349 45.100 -1.046 0.000 0.713 214 G HN 0.296 nan 8.290 nan 0.000 0.515 215 N N -0.502 118.098 118.700 -0.167 0.000 2.503 215 N HA 0.441 5.181 4.740 -0.000 0.000 0.267 215 N C 0.138 175.611 175.510 -0.062 0.000 1.214 215 N CA -0.069 52.999 53.050 0.030 0.000 0.959 215 N CB 1.684 40.374 38.487 0.337 0.000 1.142 215 N HN 0.105 nan 8.380 nan 0.000 0.455 216 V N 2.074 122.039 119.914 0.084 0.000 2.384 216 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 216 V C -0.732 175.522 176.094 0.266 0.000 1.020 216 V CA -0.736 61.592 62.300 0.046 0.000 0.850 216 V CB 0.679 32.493 31.823 -0.016 0.000 0.987 216 V HN 0.520 nan 8.190 nan 0.000 0.436 217 W N 3.202 124.460 121.300 -0.070 0.000 2.520 217 W HA 0.673 5.333 4.660 -0.000 0.000 0.323 217 W C 0.603 177.051 176.519 -0.118 0.000 1.062 217 W CA -0.962 56.326 57.345 -0.096 0.000 1.215 217 W CB 1.664 31.075 29.460 -0.081 0.000 1.340 217 W HN 0.656 nan 8.180 nan 0.000 0.516 218 T N -0.740 113.858 114.554 0.074 0.000 2.948 218 T HA 0.270 4.620 4.350 -0.000 0.000 0.285 218 T C 0.670 175.330 174.700 -0.067 0.000 1.019 218 T CA -0.765 61.340 62.100 0.008 0.000 1.013 218 T CB 1.365 70.238 68.868 0.009 0.000 1.117 218 T HN 0.377 nan 8.240 nan 0.000 0.533 219 N N 0.093 118.759 118.700 -0.057 0.000 2.314 219 N HA 0.090 4.830 4.740 -0.000 0.000 0.200 219 N C -0.195 175.433 175.510 0.197 0.000 1.135 219 N CA -0.309 52.689 53.050 -0.087 0.000 0.835 219 N CB -0.520 37.928 38.487 -0.066 0.000 0.989 219 N HN 0.679 nan 8.380 nan 0.000 0.478 220 I N 1.743 122.428 120.570 0.192 0.000 2.322 220 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 220 I C 0.747 176.999 176.117 0.225 0.000 1.060 220 I CA -0.387 61.014 61.300 0.168 0.000 1.309 220 I CB 0.250 38.281 38.000 0.052 0.000 1.415 220 I HN 0.142 nan 8.210 nan 0.000 0.492 221 H N 6.456 125.554 119.070 0.046 0.000 2.505 221 H HA 0.191 4.746 4.556 -0.000 0.000 0.355 221 H C 1.213 176.406 175.328 -0.225 0.000 1.179 221 H CA -0.280 55.609 56.048 -0.265 0.000 1.343 221 H CB 1.252 30.760 29.762 -0.424 0.000 1.501 221 H HN 0.615 nan 8.280 nan 0.000 0.569 222 R N 1.082 121.144 120.500 -0.729 0.000 2.133 222 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 222 R C 1.715 177.891 176.300 -0.208 0.000 1.151 222 R CA 2.405 58.229 56.100 -0.459 0.000 0.971 222 R CB -0.448 29.528 30.300 -0.540 0.000 0.866 222 R HN 0.771 nan 8.270 nan 0.000 0.447 223 T N -1.591 112.957 114.554 -0.010 0.000 2.821 223 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 223 T C 1.420 176.113 174.700 -0.013 0.000 1.046 223 T CA 1.405 63.522 62.100 0.027 0.000 1.139 223 T CB -0.282 68.627 68.868 0.070 0.000 0.871 223 T HN 0.270 nan 8.240 nan 0.000 0.454 224 D N 1.381 121.782 120.400 0.002 0.000 2.144 224 D HA 0.023 4.663 4.640 -0.000 0.000 0.200 224 D C 2.166 178.441 176.300 -0.042 0.000 0.978 224 D CA 0.856 54.850 54.000 -0.010 0.000 0.833 224 D CB -0.088 40.723 40.800 0.018 0.000 0.961 224 D HN 0.400 nan 8.370 nan 0.000 0.470 225 L N 0.864 122.040 121.223 -0.079 0.000 2.044 225 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 225 L C 2.426 179.236 176.870 -0.101 0.000 1.075 225 L CA 0.953 55.731 54.840 -0.105 0.000 0.747 225 L CB -0.380 41.581 42.059 -0.164 0.000 0.903 225 L HN -0.074 nan 8.230 nan 0.000 0.435 226 E N 0.452 120.588 120.200 -0.107 0.000 2.070 226 E HA -0.293 4.057 4.350 -0.000 0.000 0.197 226 E C 2.085 178.648 176.600 -0.062 0.000 1.004 226 E CA 1.351 57.698 56.400 -0.089 0.000 0.805 226 E CB -0.083 29.567 29.700 -0.083 0.000 0.744 226 E HN 0.272 nan 8.360 nan 0.000 0.451 227 K N -0.238 120.132 120.400 -0.051 0.000 2.442 227 K HA -0.094 4.226 4.320 -0.000 0.000 0.199 227 K C 1.259 177.838 176.600 -0.035 0.000 1.044 227 K CA 0.866 57.130 56.287 -0.038 0.000 0.941 227 K CB 0.117 32.599 32.500 -0.030 0.000 0.759 227 K HN 0.077 nan 8.250 nan 0.000 0.472 228 A N -0.501 122.294 122.820 -0.042 0.000 2.469 228 A HA 0.302 4.622 4.320 -0.000 0.000 0.245 228 A C 0.713 178.274 177.584 -0.040 0.000 1.221 228 A CA 0.392 52.407 52.037 -0.036 0.000 0.946 228 A CB 0.507 19.486 19.000 -0.035 0.000 1.049 228 A HN 0.266 nan 8.150 nan 0.000 0.529 229 G N 0.195 108.966 108.800 -0.048 0.000 2.368 229 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.290 229 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.290 229 G C -0.328 174.538 174.900 -0.057 0.000 1.098 229 G CA 0.433 45.504 45.100 -0.048 0.000 1.073 229 G HN 0.595 nan 8.290 nan 0.000 0.511 230 I N 0.445 120.966 120.570 -0.081 0.000 2.500 230 I HA 0.643 4.813 4.170 -0.000 0.000 0.286 230 I C 0.725 176.748 176.117 -0.158 0.000 1.063 230 I CA -0.312 60.928 61.300 -0.099 0.000 1.062 230 I CB 1.902 39.846 38.000 -0.094 0.000 1.223 230 I HN 0.329 nan 8.210 nan 0.000 0.435 231 G N 3.660 112.365 108.800 -0.159 0.000 3.013 231 G HA2 0.566 4.526 3.960 -0.000 0.000 0.278 231 G HA3 0.566 4.526 3.960 -0.000 0.000 0.278 231 G C -1.267 173.494 174.900 -0.232 0.000 1.353 231 G CA -0.646 44.302 45.100 -0.253 0.000 1.043 231 G HN 0.281 nan 8.290 nan 0.000 0.523 232 Y N 0.051 120.323 120.300 -0.047 0.000 2.811 232 Y HA 0.281 4.830 4.550 -0.000 0.000 0.334 232 Y C 1.707 177.591 175.900 -0.027 0.000 1.247 232 Y CA 1.807 59.884 58.100 -0.038 0.000 1.526 232 Y CB 0.689 39.124 38.460 -0.041 0.000 1.284 232 Y HN 1.112 nan 8.280 nan 0.000 0.586 233 G N 0.699 109.588 108.800 0.148 0.000 2.254 233 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.225 233 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.225 233 G C 0.300 175.225 174.900 0.042 0.000 1.003 233 G CA -0.343 44.805 45.100 0.079 0.000 0.622 233 G HN 1.091 nan 8.290 nan 0.000 0.507 234 A N 0.880 123.713 122.820 0.020 0.000 2.492 234 A HA 0.626 4.946 4.320 -0.000 0.000 0.254 234 A C 0.760 178.351 177.584 0.012 0.000 1.091 234 A CA 0.247 52.285 52.037 0.002 0.000 0.768 234 A CB 0.053 19.037 19.000 -0.027 0.000 1.028 234 A HN 0.503 nan 8.150 nan 0.000 0.498 235 R N 2.038 122.547 120.500 0.015 0.000 2.404 235 R HA 0.299 4.639 4.340 -0.000 0.000 0.315 235 R C -0.730 175.582 176.300 0.019 0.000 1.032 235 R CA 0.337 56.451 56.100 0.023 0.000 0.992 235 R CB 0.026 30.338 30.300 0.022 0.000 0.959 235 R HN 0.687 nan 8.270 nan 0.000 0.428 236 L N 3.268 124.508 121.223 0.028 0.000 2.334 236 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 236 L C 0.221 177.117 176.870 0.044 0.000 1.013 236 L CA -0.865 53.990 54.840 0.026 0.000 0.816 236 L CB 1.894 43.964 42.059 0.018 0.000 1.278 236 L HN 0.451 nan 8.230 nan 0.000 0.431 237 R N 3.051 123.574 120.500 0.039 0.000 2.295 237 R HA 0.522 4.862 4.340 -0.000 0.000 0.324 237 R C -1.463 174.875 176.300 0.063 0.000 0.968 237 R CA -0.553 55.579 56.100 0.054 0.000 0.837 237 R CB 1.105 31.425 30.300 0.034 0.000 1.133 237 R HN 0.564 nan 8.270 nan 0.000 0.450 238 L N 4.206 125.495 121.223 0.109 0.000 2.294 238 L HA 0.385 4.724 4.340 -0.000 0.000 0.283 238 L C -0.936 176.042 176.870 0.179 0.000 1.015 238 L CA -0.238 54.675 54.840 0.122 0.000 0.831 238 L CB 2.003 44.136 42.059 0.123 0.000 1.217 238 L HN 0.646 nan 8.230 nan 0.000 0.420 239 T N 5.692 120.317 114.554 0.117 0.000 2.767 239 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 239 T C -0.192 174.582 174.700 0.123 0.000 0.973 239 T CA -0.275 61.892 62.100 0.111 0.000 0.996 239 T CB 0.939 69.833 68.868 0.042 0.000 0.927 239 T HN 0.347 nan 8.240 nan 0.000 0.456 240 L N 2.722 124.049 121.223 0.175 0.000 2.325 240 L HA 0.396 4.735 4.340 -0.000 0.000 0.278 240 L C 0.774 177.701 176.870 0.096 0.000 1.023 240 L CA -0.609 54.323 54.840 0.153 0.000 0.811 240 L CB 1.185 43.389 42.059 0.242 0.000 1.249 240 L HN 0.665 nan 8.230 nan 0.000 0.431 241 D N 2.253 122.695 120.400 0.071 0.000 2.983 241 D HA -0.201 4.439 4.640 -0.000 0.000 0.225 241 D C 1.178 177.495 176.300 0.028 0.000 1.174 241 D CA 1.365 55.394 54.000 0.049 0.000 0.831 241 D CB -0.610 40.224 40.800 0.056 0.000 1.104 241 D HN 1.051 nan 8.370 nan 0.000 0.421 242 G N -2.116 106.699 108.800 0.024 0.000 2.269 242 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.277 242 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.277 242 G C 1.028 175.925 174.900 -0.006 0.000 1.008 242 G CA 1.133 46.239 45.100 0.009 0.000 0.774 242 G HN 0.782 nan 8.290 nan 0.000 0.511 243 V N -0.979 118.928 119.914 -0.012 0.000 3.442 243 V HA 0.326 4.446 4.120 -0.000 0.000 0.205 243 V C 1.430 177.471 176.094 -0.090 0.000 1.320 243 V CA 0.195 62.469 62.300 -0.043 0.000 1.306 243 V CB -0.118 31.681 31.823 -0.039 0.000 1.267 243 V HN 0.212 nan 8.190 nan 0.000 0.538 244 L N 4.639 125.805 121.223 -0.095 0.000 2.385 244 L HA 0.292 4.632 4.340 -0.000 0.000 0.281 244 L C -2.434 174.268 176.870 -0.280 0.000 1.106 244 L CA -1.029 53.670 54.840 -0.235 0.000 0.856 244 L CB 0.794 42.760 42.059 -0.154 0.000 1.186 244 L HN 0.237 nan 8.230 nan 0.000 0.453 245 P HA 0.455 nan 4.420 nan 0.000 0.296 245 P C -1.210 175.705 177.300 -0.642 0.000 1.301 245 P CA -0.391 62.517 63.100 -0.321 0.000 0.862 245 P CB 1.272 32.852 31.700 -0.200 0.000 1.046 246 F N 0.240 120.193 119.950 0.005 0.000 2.588 246 F HA 0.525 5.052 4.527 -0.000 0.000 0.314 246 F C 0.454 176.270 175.800 0.028 0.000 1.069 246 F CA -0.549 57.467 58.000 0.028 0.000 0.931 246 F CB 2.615 41.646 39.000 0.051 0.000 1.260 246 F HN 0.199 nan 8.300 nan 0.000 0.465 247 E N 1.263 121.592 120.200 0.215 0.000 2.278 247 E HA 0.802 5.152 4.350 -0.000 0.000 0.272 247 E C -1.472 175.203 176.600 0.126 0.000 0.890 247 E CA -0.895 55.583 56.400 0.130 0.000 0.770 247 E CB 2.508 32.252 29.700 0.074 0.000 1.212 247 E HN 0.756 nan 8.360 nan 0.000 0.415 248 A N 3.327 126.208 122.820 0.102 0.000 2.583 248 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 248 A C -2.917 174.710 177.584 0.071 0.000 1.045 248 A CA -1.256 50.836 52.037 0.091 0.000 0.672 248 A CB 1.316 20.382 19.000 0.111 0.000 1.283 248 A HN 0.335 nan 8.150 nan 0.000 0.419 249 P HA 0.346 nan 4.420 nan 0.000 0.272 249 P C -0.396 176.949 177.300 0.075 0.000 1.223 249 P CA -0.200 62.935 63.100 0.059 0.000 0.784 249 P CB 0.557 32.291 31.700 0.056 0.000 0.923 250 L N 3.101 124.365 121.223 0.068 0.000 2.433 250 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 250 L C 0.296 177.302 176.870 0.228 0.000 1.128 250 L CA 0.938 55.836 54.840 0.098 0.000 0.875 250 L CB -0.430 41.623 42.059 -0.011 0.000 1.171 250 L HN 0.526 nan 8.230 nan 0.000 0.463 251 T N 1.974 116.671 114.554 0.238 0.000 2.924 251 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 251 T C -2.169 172.578 174.700 0.079 0.000 1.045 251 T CA -1.817 60.373 62.100 0.150 0.000 1.015 251 T CB 1.660 70.551 68.868 0.038 0.000 1.103 251 T HN 0.325 nan 8.240 nan 0.000 0.496 252 P HA 0.114 nan 4.420 nan 0.000 0.220 252 P C 0.523 177.663 177.300 -0.267 0.000 1.148 252 P CA 0.896 63.736 63.100 -0.434 0.000 0.803 252 P CB 0.221 31.570 31.700 -0.584 0.000 0.782 253 T N -3.770 110.610 114.554 -0.290 0.000 2.754 253 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 253 T C 0.009 174.422 174.700 -0.479 0.000 1.205 253 T CA -0.590 61.208 62.100 -0.504 0.000 1.009 253 T CB 0.102 68.764 68.868 -0.343 0.000 1.368 253 T HN -0.342 nan 8.240 nan 0.000 0.509 254 F N 1.061 120.844 119.950 -0.278 0.000 2.128 254 F HA 0.186 4.713 4.527 -0.000 0.000 0.295 254 F C 2.737 178.457 175.800 -0.133 0.000 1.100 254 F CA 1.072 58.923 58.000 -0.247 0.000 1.260 254 F CB -0.887 37.943 39.000 -0.284 0.000 1.009 254 F HN 0.616 nan 8.300 nan 0.000 0.476 255 A N -0.142 122.726 122.820 0.080 0.000 2.121 255 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 255 A C 1.718 179.305 177.584 0.006 0.000 1.154 255 A CA 1.565 53.622 52.037 0.033 0.000 0.679 255 A CB -0.782 18.228 19.000 0.016 0.000 0.795 255 A HN 0.266 nan 8.150 nan 0.000 0.458 256 D N 0.322 120.710 120.400 -0.019 0.000 2.309 256 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 256 D C 1.957 178.263 176.300 0.010 0.000 0.968 256 D CA 1.166 55.155 54.000 -0.019 0.000 0.882 256 D CB -0.220 40.554 40.800 -0.043 0.000 0.918 256 D HN 0.484 nan 8.370 nan 0.000 0.503 257 A N 0.064 122.900 122.820 0.027 0.000 2.172 257 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 257 A C 1.684 179.291 177.584 0.039 0.000 1.154 257 A CA 1.600 53.665 52.037 0.046 0.000 0.701 257 A CB -0.297 18.743 19.000 0.067 0.000 0.789 257 A HN 0.337 nan 8.150 nan 0.000 0.465 258 G N -0.414 108.402 108.800 0.027 0.000 2.650 258 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.264 258 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.264 258 G C -0.127 174.786 174.900 0.022 0.000 1.263 258 G CA -0.003 45.110 45.100 0.022 0.000 0.960 258 G HN 0.659 nan 8.290 nan 0.000 0.548 259 E N 0.952 121.167 120.200 0.024 0.000 2.467 259 E HA 0.339 4.689 4.350 -0.000 0.000 0.264 259 E C 0.686 177.299 176.600 0.022 0.000 1.020 259 E CA 0.072 56.485 56.400 0.022 0.000 0.945 259 E CB 0.670 30.386 29.700 0.026 0.000 0.942 259 E HN 0.468 nan 8.360 nan 0.000 0.449 260 I N 2.116 122.694 120.570 0.013 0.000 2.752 260 I HA -0.080 4.090 4.170 -0.000 0.000 0.289 260 I C 1.526 177.652 176.117 0.015 0.000 1.197 260 I CA 1.299 62.603 61.300 0.007 0.000 1.432 260 I CB -0.011 37.987 38.000 -0.002 0.000 1.359 260 I HN 0.956 nan 8.210 nan 0.000 0.571 261 G N 4.252 113.061 108.800 0.014 0.000 2.234 261 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 261 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 261 G C 0.277 175.210 174.900 0.056 0.000 0.997 261 G CA -0.444 44.672 45.100 0.026 0.000 0.623 261 G HN 0.569 nan 8.290 nan 0.000 0.514 262 N N 1.024 119.760 118.700 0.059 0.000 2.453 262 N HA 0.378 5.118 4.740 -0.000 0.000 0.253 262 N C 0.704 176.273 175.510 0.099 0.000 1.252 262 N CA -0.243 52.856 53.050 0.081 0.000 0.917 262 N CB 0.400 38.928 38.487 0.067 0.000 1.117 262 N HN 0.176 nan 8.380 nan 0.000 0.442 263 I N 1.234 121.882 120.570 0.130 0.000 2.533 263 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 263 I C 0.528 176.722 176.117 0.129 0.000 1.109 263 I CA -0.507 60.879 61.300 0.143 0.000 1.412 263 I CB -0.591 37.533 38.000 0.207 0.000 1.396 263 I HN 0.400 nan 8.210 nan 0.000 0.543 264 A N 8.392 131.300 122.820 0.147 0.000 2.303 264 A HA 0.741 5.061 4.320 -0.000 0.000 0.320 264 A C -0.315 177.428 177.584 0.264 0.000 1.192 264 A CA -0.535 51.605 52.037 0.173 0.000 0.821 264 A CB 0.604 19.686 19.000 0.137 0.000 1.188 264 A HN 0.632 nan 8.150 nan 0.000 0.492 265 I N 3.491 124.187 120.570 0.210 0.000 2.354 265 I HA 0.554 4.723 4.170 -0.000 0.000 0.292 265 I C -0.424 175.813 176.117 0.200 0.000 0.989 265 I CA -0.485 60.915 61.300 0.167 0.000 1.188 265 I CB 1.016 39.060 38.000 0.074 0.000 1.342 265 I HN 0.834 nan 8.210 nan 0.000 0.457 266 Y N 4.406 124.693 120.300 -0.022 0.000 2.744 266 Y HA 0.720 5.270 4.550 -0.000 0.000 0.330 266 Y C -1.880 173.986 175.900 -0.057 0.000 1.263 266 Y CA -1.485 56.595 58.100 -0.034 0.000 1.065 266 Y CB 1.101 39.458 38.460 -0.171 0.000 1.306 266 Y HN 0.201 nan 8.280 nan 0.000 0.459 267 L N 3.515 124.733 121.223 -0.007 0.000 2.296 267 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 267 L C -0.485 176.346 176.870 -0.065 0.000 1.023 267 L CA -0.896 53.837 54.840 -0.178 0.000 0.812 267 L CB 1.241 43.228 42.059 -0.119 0.000 1.223 267 L HN 0.816 nan 8.230 nan 0.000 0.421 268 N N 0.643 119.176 118.700 -0.278 0.000 2.294 268 N HA -0.010 4.730 4.740 -0.000 0.000 0.248 268 N C 0.924 176.353 175.510 -0.135 0.000 1.300 268 N CA -0.139 52.828 53.050 -0.139 0.000 0.925 268 N CB 0.349 38.399 38.487 -0.729 0.000 1.188 268 N HN 0.539 nan 8.380 nan 0.000 0.512 269 S N -1.639 114.029 115.700 -0.053 0.000 2.555 269 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 269 S C 0.823 175.424 174.600 0.002 0.000 0.978 269 S CA 0.065 58.277 58.200 0.021 0.000 0.934 269 S CB -0.283 62.990 63.200 0.122 0.000 0.766 269 S HN 0.533 nan 8.310 nan 0.000 0.533 270 R N 0.495 120.922 120.500 -0.123 0.000 2.362 270 R HA 0.359 4.699 4.340 -0.000 0.000 0.227 270 R C 1.499 177.774 176.300 -0.042 0.000 0.905 270 R CA 0.482 56.573 56.100 -0.016 0.000 1.067 270 R CB -0.687 29.604 30.300 -0.015 0.000 1.078 270 R HN 0.585 nan 8.270 nan 0.000 0.516 271 G N 0.625 109.306 108.800 -0.198 0.000 2.144 271 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.218 271 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.218 271 G C -0.463 173.984 174.900 -0.755 0.000 0.988 271 G CA -0.237 44.600 45.100 -0.437 0.000 0.659 271 G HN 0.297 nan 8.290 nan 0.000 0.522 272 Y N -1.005 119.030 120.300 -0.441 0.000 2.446 272 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 272 Y C 0.626 176.267 175.900 -0.431 0.000 1.055 272 Y CA -1.216 56.648 58.100 -0.394 0.000 1.101 272 Y CB 1.506 39.801 38.460 -0.275 0.000 1.221 272 Y HN 0.191 nan 8.280 nan 0.000 0.460 273 L N 2.687 123.812 121.223 -0.164 0.000 2.628 273 L HA 0.147 4.487 4.340 -0.000 0.000 0.274 273 L C -0.437 176.269 176.870 -0.273 0.000 1.209 273 L CA 1.061 55.764 54.840 -0.229 0.000 0.930 273 L CB -0.441 41.538 42.059 -0.134 0.000 1.183 273 L HN 0.628 nan 8.230 nan 0.000 0.492 274 S N 5.427 120.814 115.700 -0.521 0.000 2.661 274 S HA 0.730 5.200 4.470 -0.000 0.000 0.285 274 S C -0.955 173.380 174.600 -0.442 0.000 1.138 274 S CA -0.651 57.242 58.200 -0.511 0.000 0.855 274 S CB 1.844 64.582 63.200 -0.769 0.000 1.136 274 S HN 0.699 nan 8.310 nan 0.000 0.484 275 I N 0.488 121.026 120.570 -0.053 0.000 2.722 275 I HA 0.811 4.981 4.170 -0.000 0.000 0.295 275 I C -1.354 174.914 176.117 0.251 0.000 1.161 275 I CA -0.483 60.874 61.300 0.097 0.000 1.032 275 I CB 1.638 39.573 38.000 -0.109 0.000 1.244 275 I HN 0.900 nan 8.210 nan 0.000 0.421 276 A N 6.437 129.429 122.820 0.286 0.000 2.599 276 A HA 0.756 5.076 4.320 -0.000 0.000 0.290 276 A C -1.422 176.228 177.584 0.110 0.000 1.101 276 A CA -0.817 51.352 52.037 0.219 0.000 0.674 276 A CB 1.717 20.964 19.000 0.412 0.000 1.277 276 A HN 0.720 nan 8.150 nan 0.000 0.419 277 R N 0.453 120.977 120.500 0.039 0.000 2.536 277 R HA 0.368 4.708 4.340 -0.000 0.000 0.279 277 R C -0.528 175.778 176.300 0.011 0.000 1.001 277 R CA -0.857 55.264 56.100 0.035 0.000 1.027 277 R CB 0.866 31.169 30.300 0.004 0.000 1.096 277 R HN 0.711 nan 8.270 nan 0.000 0.502 278 N N 1.317 120.037 118.700 0.032 0.000 2.416 278 N HA 0.045 4.785 4.740 -0.000 0.000 0.265 278 N C -0.195 175.280 175.510 -0.058 0.000 1.195 278 N CA 0.702 53.758 53.050 0.010 0.000 0.943 278 N CB 0.578 39.091 38.487 0.043 0.000 1.115 278 N HN 0.750 nan 8.380 nan 0.000 0.481 279 A N 1.968 124.694 122.820 -0.157 0.000 2.704 279 A HA 0.075 4.395 4.320 -0.000 0.000 0.299 279 A C 0.138 177.668 177.584 -0.090 0.000 1.507 279 A CA 1.255 53.199 52.037 -0.154 0.000 0.776 279 A CB -1.966 16.973 19.000 -0.101 0.000 1.027 279 A HN 1.242 nan 8.150 nan 0.000 0.475 280 A N -0.969 121.796 122.820 -0.093 0.000 2.606 280 A HA 0.813 5.133 4.320 -0.000 0.000 0.293 280 A C -0.009 177.529 177.584 -0.078 0.000 1.082 280 A CA 0.486 52.489 52.037 -0.056 0.000 0.685 280 A CB 0.644 19.622 19.000 -0.037 0.000 1.284 280 A HN 1.668 nan 8.150 nan 0.000 0.408 281 S N 0.145 115.804 115.700 -0.067 0.000 2.499 281 S HA 0.359 4.829 4.470 -0.000 0.000 0.275 281 S C 0.818 175.303 174.600 -0.191 0.000 1.257 281 S CA -0.416 57.692 58.200 -0.154 0.000 1.050 281 S CB 0.405 63.542 63.200 -0.104 0.000 0.937 281 S HN 1.145 nan 8.310 nan 0.000 0.490 282 L N 6.561 127.658 121.223 -0.211 0.000 2.102 282 L HA 0.350 4.689 4.340 -0.000 0.000 0.202 282 L C 2.314 179.094 176.870 -0.150 0.000 1.076 282 L CA 2.159 56.910 54.840 -0.147 0.000 0.761 282 L CB -1.198 40.795 42.059 -0.110 0.000 0.921 282 L HN 0.782 nan 8.230 nan 0.000 0.444 283 A N -1.240 121.415 122.820 -0.276 0.000 1.929 283 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 283 A C 2.057 179.592 177.584 -0.081 0.000 1.176 283 A CA 1.589 53.518 52.037 -0.180 0.000 0.628 283 A CB -0.885 17.941 19.000 -0.290 0.000 0.816 283 A HN 0.527 nan 8.150 nan 0.000 0.444 284 Y N 0.062 120.318 120.300 -0.074 0.000 2.133 284 Y HA -0.019 4.531 4.550 -0.000 0.000 0.287 284 Y C -0.158 175.632 175.900 -0.184 0.000 1.134 284 Y CA 1.001 59.002 58.100 -0.164 0.000 1.133 284 Y CB -2.127 36.249 38.460 -0.140 0.000 0.987 284 Y HN 0.278 nan 8.280 nan 0.000 0.502 285 P HA -0.153 nan 4.420 nan 0.000 0.218 285 P C 0.791 178.183 177.300 0.153 0.000 1.149 285 P CA 1.692 64.773 63.100 -0.031 0.000 0.817 285 P CB -0.169 31.364 31.700 -0.278 0.000 0.785 286 Y N -3.044 117.392 120.300 0.227 0.000 2.457 286 Y HA 0.164 4.714 4.550 -0.000 0.000 0.263 286 Y C 0.445 176.535 175.900 0.316 0.000 1.164 286 Y CA -0.624 57.626 58.100 0.251 0.000 1.274 286 Y CB -1.521 37.066 38.460 0.211 0.000 1.097 286 Y HN 0.072 nan 8.280 nan 0.000 0.523 287 H N -1.108 118.105 119.070 0.238 0.000 2.770 287 H HA -0.165 4.391 4.556 -0.000 0.000 0.309 287 H C -0.327 175.103 175.328 0.171 0.000 1.206 287 H CA 0.071 56.230 56.048 0.185 0.000 1.147 287 H CB -2.074 27.772 29.762 0.140 0.000 1.422 287 H HN 0.210 nan 8.280 nan 0.000 0.420 288 L N 0.337 121.699 121.223 0.232 0.000 2.417 288 L HA 0.288 4.628 4.340 -0.000 0.000 0.268 288 L C 0.722 177.663 176.870 0.119 0.000 1.158 288 L CA 0.180 55.122 54.840 0.170 0.000 0.819 288 L CB 0.645 42.794 42.059 0.150 0.000 1.112 288 L HN 0.095 nan 8.230 nan 0.000 0.458 289 K N 1.823 122.279 120.400 0.093 0.000 2.482 289 K HA 0.261 4.581 4.320 -0.000 0.000 0.257 289 K C -0.944 175.678 176.600 0.036 0.000 0.969 289 K CA -0.915 55.415 56.287 0.071 0.000 0.842 289 K CB 1.979 34.529 32.500 0.083 0.000 1.359 289 K HN 0.536 nan 8.250 nan 0.000 0.441 290 E N 0.078 120.287 120.200 0.016 0.000 2.502 290 E HA 0.044 4.393 4.350 -0.000 0.000 0.261 290 E C 0.616 177.218 176.600 0.003 0.000 0.974 290 E CA 1.588 57.984 56.400 -0.007 0.000 0.936 290 E CB 0.029 29.717 29.700 -0.020 0.000 0.926 290 E HN 0.742 nan 8.360 nan 0.000 0.459 291 G N 3.702 112.498 108.800 -0.005 0.000 2.234 291 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.235 291 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.235 291 G C 0.359 175.266 174.900 0.011 0.000 0.997 291 G CA 0.198 45.297 45.100 -0.002 0.000 0.623 291 G HN 0.539 nan 8.290 nan 0.000 0.514 292 M N 2.495 122.109 119.600 0.023 0.000 2.249 292 M HA 0.362 4.842 4.480 -0.000 0.000 0.340 292 M C 1.365 177.682 176.300 0.029 0.000 1.166 292 M CA 0.492 55.812 55.300 0.033 0.000 1.115 292 M CB 0.689 33.319 32.600 0.051 0.000 1.606 292 M HN 0.547 nan 8.290 nan 0.000 0.448 293 S N 1.777 117.494 115.700 0.029 0.000 2.568 293 S HA 0.493 4.963 4.470 -0.000 0.000 0.282 293 S C -0.213 174.409 174.600 0.036 0.000 1.338 293 S CA -0.889 57.327 58.200 0.026 0.000 1.045 293 S CB 0.666 63.880 63.200 0.023 0.000 0.873 293 S HN 0.768 nan 8.310 nan 0.000 0.516 294 A N 2.478 125.316 122.820 0.031 0.000 2.375 294 A HA 0.640 4.960 4.320 -0.000 0.000 0.291 294 A C -0.167 177.435 177.584 0.031 0.000 1.160 294 A CA -0.826 51.233 52.037 0.037 0.000 0.747 294 A CB 0.919 19.937 19.000 0.029 0.000 1.170 294 A HN 0.874 nan 8.150 nan 0.000 0.458 295 R N 2.460 122.983 120.500 0.037 0.000 2.445 295 R HA 0.699 5.039 4.340 -0.000 0.000 0.308 295 R C -1.919 174.400 176.300 0.032 0.000 0.961 295 R CA -0.325 55.792 56.100 0.028 0.000 0.862 295 R CB 1.778 32.093 30.300 0.025 0.000 1.144 295 R HN 0.542 nan 8.270 nan 0.000 0.447 296 V N 4.831 124.757 119.914 0.019 0.000 2.604 296 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 296 V C -1.160 174.939 176.094 0.008 0.000 1.043 296 V CA -0.356 61.954 62.300 0.016 0.000 0.888 296 V CB 1.920 33.744 31.823 0.002 0.000 0.995 296 V HN 0.985 nan 8.190 nan 0.000 0.429 297 E N 5.453 125.659 120.200 0.010 0.000 2.367 297 E HA 0.808 5.158 4.350 -0.000 0.000 0.273 297 E C -0.668 175.933 176.600 0.003 0.000 0.903 297 E CA -0.925 55.477 56.400 0.004 0.000 0.764 297 E CB 2.375 32.078 29.700 0.005 0.000 1.252 297 E HN 0.758 nan 8.360 nan 0.000 0.446 298 A N 0.000 122.818 122.820 -0.003 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 298 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486