REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c4t_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.104 56.100 0.007 0.000 0.921 8 R CB 0.000 30.307 30.300 0.011 0.000 0.687 9 P HA 0.309 nan 4.420 nan 0.000 0.271 9 P C -0.394 176.894 177.300 -0.021 0.000 1.218 9 P CA -0.127 62.959 63.100 -0.024 0.000 0.780 9 P CB 1.163 32.837 31.700 -0.042 0.000 0.901 10 I N 2.000 122.549 120.570 -0.035 0.000 2.509 10 I HA 0.384 4.553 4.170 -0.002 0.000 0.293 10 I C 0.039 176.072 176.117 -0.139 0.000 1.020 10 I CA -0.890 60.390 61.300 -0.033 0.000 1.088 10 I CB 1.780 39.822 38.000 0.071 0.000 1.267 10 I HN 0.163 nan 8.210 nan 0.000 0.430 11 I N 5.303 125.785 120.570 -0.145 0.000 2.389 11 I HA 0.554 4.723 4.170 -0.002 0.000 0.288 11 I C 0.029 176.065 176.117 -0.136 0.000 0.999 11 I CA -0.537 60.642 61.300 -0.202 0.000 1.129 11 I CB 1.833 39.708 38.000 -0.209 0.000 1.288 11 I HN 0.569 nan 8.210 nan 0.000 0.444 12 A N 6.617 129.304 122.820 -0.222 0.000 2.260 12 A HA 0.632 4.951 4.320 -0.002 0.000 0.314 12 A C -1.077 176.603 177.584 0.161 0.000 1.257 12 A CA -0.231 51.765 52.037 -0.069 0.000 0.871 12 A CB 0.417 19.229 19.000 -0.314 0.000 1.166 12 A HN 0.527 nan 8.150 nan 0.000 0.522 13 F N 4.472 124.445 119.950 0.039 0.000 2.403 13 F HA 0.561 5.087 4.527 -0.002 0.000 0.355 13 F C -0.474 175.367 175.800 0.068 0.000 1.119 13 F CA -1.661 56.402 58.000 0.104 0.000 1.007 13 F CB 1.587 40.686 39.000 0.165 0.000 1.194 13 F HN 0.477 nan 8.300 nan 0.000 0.443 14 M N 6.541 126.159 119.600 0.030 0.000 2.181 14 M HA 0.431 4.910 4.480 -0.002 0.000 0.323 14 M C -0.979 175.218 176.300 -0.172 0.000 1.004 14 M CA 0.064 55.252 55.300 -0.186 0.000 0.941 14 M CB 1.114 33.726 32.600 0.020 0.000 1.579 14 M HN 0.740 nan 8.290 nan 0.000 0.427 15 S N 2.973 118.523 115.700 -0.250 0.000 2.806 15 S HA 0.632 5.101 4.470 -0.002 0.000 0.306 15 S C -0.392 174.215 174.600 0.011 0.000 1.167 15 S CA -0.522 57.651 58.200 -0.044 0.000 0.847 15 S CB 1.763 64.899 63.200 -0.107 0.000 1.216 15 S HN 0.669 nan 8.310 nan 0.000 0.532 16 D N 0.096 120.514 120.400 0.030 0.000 2.463 16 D HA 0.201 4.840 4.640 -0.002 0.000 0.224 16 D C 1.133 177.405 176.300 -0.046 0.000 1.174 16 D CA -0.277 53.703 54.000 -0.033 0.000 0.829 16 D CB -0.460 40.281 40.800 -0.098 0.000 0.993 16 D HN 0.463 nan 8.370 nan 0.000 0.497 17 L N 0.100 121.322 121.223 -0.003 0.000 2.313 17 L HA 0.219 4.558 4.340 -0.002 0.000 0.214 17 L C 1.432 178.269 176.870 -0.054 0.000 1.119 17 L CA 0.691 55.513 54.840 -0.031 0.000 0.809 17 L CB -0.653 41.406 42.059 0.001 0.000 0.933 17 L HN 0.364 nan 8.230 nan 0.000 0.449 18 G N 0.337 109.119 108.800 -0.030 0.000 2.760 18 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.246 18 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.246 18 G C 0.248 175.126 174.900 -0.037 0.000 1.359 18 G CA -0.143 44.938 45.100 -0.032 0.000 0.861 18 G HN 0.202 nan 8.290 nan 0.000 0.541 19 T N -3.893 110.643 114.554 -0.031 0.000 3.339 19 T HA 0.460 4.809 4.350 -0.002 0.000 0.292 19 T C 1.441 176.125 174.700 -0.027 0.000 1.012 19 T CA 1.131 63.213 62.100 -0.030 0.000 0.937 19 T CB 0.160 69.025 68.868 -0.005 0.000 1.164 19 T HN 1.615 nan 8.240 nan 0.000 0.509 20 T N -1.097 113.438 114.554 -0.031 0.000 3.040 20 T HA 0.255 4.604 4.350 -0.002 0.000 0.250 20 T C 0.363 175.053 174.700 -0.018 0.000 1.058 20 T CA 0.202 62.285 62.100 -0.027 0.000 0.988 20 T CB 0.046 68.893 68.868 -0.035 0.000 0.993 20 T HN 0.605 nan 8.240 nan 0.000 0.519 21 D N 0.752 121.145 120.400 -0.012 0.000 2.958 21 D HA 0.137 4.776 4.640 -0.002 0.000 0.306 21 D C -0.360 175.950 176.300 0.017 0.000 1.226 21 D CA -0.416 53.585 54.000 0.002 0.000 1.032 21 D CB 0.108 40.910 40.800 0.003 0.000 1.400 21 D HN 0.037 nan 8.370 nan 0.000 0.587 22 D N -0.673 119.750 120.400 0.038 0.000 2.328 22 D HA 0.022 4.661 4.640 -0.002 0.000 0.226 22 D C 0.867 177.230 176.300 0.105 0.000 1.066 22 D CA -0.003 54.032 54.000 0.058 0.000 0.861 22 D CB -0.046 40.788 40.800 0.056 0.000 0.912 22 D HN 0.178 nan 8.370 nan 0.000 0.521 23 S N 0.217 115.992 115.700 0.126 0.000 2.365 23 S HA -0.140 4.329 4.470 -0.002 0.000 0.225 23 S C 2.169 176.939 174.600 0.285 0.000 1.039 23 S CA 1.047 59.409 58.200 0.269 0.000 1.033 23 S CB -0.287 63.011 63.200 0.163 0.000 0.887 23 S HN 0.233 nan 8.310 nan 0.000 0.447 24 V N 1.958 121.946 119.914 0.123 0.000 2.358 24 V HA -0.141 3.978 4.120 -0.002 0.000 0.246 24 V C 2.685 178.865 176.094 0.143 0.000 1.047 24 V CA 1.498 63.863 62.300 0.109 0.000 1.035 24 V CB -1.287 30.410 31.823 -0.209 0.000 0.658 24 V HN 0.541 nan 8.190 nan 0.000 0.452 25 A N -0.596 122.279 122.820 0.092 0.000 1.948 25 A HA -0.340 3.979 4.320 -0.002 0.000 0.220 25 A C 2.168 179.795 177.584 0.071 0.000 1.177 25 A CA 2.252 54.341 52.037 0.085 0.000 0.636 25 A CB -0.507 18.531 19.000 0.064 0.000 0.815 25 A HN 0.660 nan 8.150 nan 0.000 0.449 26 Q N -1.117 118.724 119.800 0.068 0.000 2.079 26 Q HA -0.171 4.168 4.340 -0.002 0.000 0.200 26 Q C 2.366 178.332 176.000 -0.057 0.000 0.974 26 Q CA 1.632 57.441 55.803 0.010 0.000 0.840 26 Q CB -0.453 28.294 28.738 0.015 0.000 0.898 26 Q HN 0.791 nan 8.270 nan 0.000 0.430 27 C N 0.981 120.254 119.300 -0.046 0.000 2.432 27 C HA -0.119 4.340 4.460 -0.002 0.000 0.277 27 C C 2.445 177.338 174.990 -0.161 0.000 1.249 27 C CA 0.695 59.633 59.018 -0.133 0.000 1.725 27 C CB -0.705 27.009 27.740 -0.043 0.000 2.028 27 C HN 0.468 nan 8.230 nan 0.000 0.477 28 K N 0.773 121.140 120.400 -0.055 0.000 2.009 28 K HA -0.089 4.230 4.320 -0.002 0.000 0.210 28 K C 2.323 178.956 176.600 0.055 0.000 1.049 28 K CA 1.724 57.989 56.287 -0.037 0.000 0.929 28 K CB -0.701 31.886 32.500 0.145 0.000 0.714 28 K HN 0.578 nan 8.250 nan 0.000 0.440 29 G N 1.812 110.676 108.800 0.106 0.000 2.513 29 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.219 29 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.219 29 G C 1.500 176.419 174.900 0.032 0.000 1.160 29 G CA 0.986 46.150 45.100 0.107 0.000 0.767 29 G HN 0.126 nan 8.290 nan 0.000 0.571 30 L N -0.338 120.851 121.223 -0.056 0.000 2.141 30 L HA -0.015 4.324 4.340 -0.002 0.000 0.209 30 L C 3.097 179.870 176.870 -0.162 0.000 1.094 30 L CA 0.872 55.647 54.840 -0.108 0.000 0.763 30 L CB -0.263 41.709 42.059 -0.144 0.000 0.908 30 L HN 0.272 nan 8.230 nan 0.000 0.437 31 M N -1.927 117.537 119.600 -0.226 0.000 2.132 31 M HA -0.188 4.291 4.480 -0.002 0.000 0.263 31 M C 2.216 178.325 176.300 -0.319 0.000 1.065 31 M CA 1.763 56.862 55.300 -0.335 0.000 1.122 31 M CB -0.421 31.900 32.600 -0.465 0.000 1.365 31 M HN 0.083 nan 8.290 nan 0.000 0.411 32 Y N 0.213 120.449 120.300 -0.106 0.000 2.274 32 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 32 Y C 2.789 178.639 175.900 -0.083 0.000 1.145 32 Y CA 1.210 59.262 58.100 -0.079 0.000 1.203 32 Y CB -0.843 37.585 38.460 -0.054 0.000 0.984 32 Y HN 0.207 nan 8.280 nan 0.000 0.533 33 S N 0.072 115.793 115.700 0.036 0.000 2.345 33 S HA -0.152 4.317 4.470 -0.002 0.000 0.220 33 S C 2.069 176.627 174.600 -0.070 0.000 1.031 33 S CA 1.540 59.731 58.200 -0.015 0.000 0.996 33 S CB -0.488 62.691 63.200 -0.035 0.000 0.882 33 S HN 0.359 nan 8.310 nan 0.000 0.445 34 I N -0.071 120.406 120.570 -0.155 0.000 2.286 34 I HA -0.064 4.105 4.170 -0.002 0.000 0.245 34 I C 1.052 177.059 176.117 -0.184 0.000 1.104 34 I CA 0.603 61.751 61.300 -0.254 0.000 1.397 34 I CB 0.001 37.691 38.000 -0.517 0.000 1.072 34 I HN 0.274 nan 8.210 nan 0.000 0.417 35 C N 2.353 121.559 119.300 -0.156 0.000 2.492 35 C HA 0.368 4.827 4.460 -0.002 0.000 0.284 35 C C -1.193 173.779 174.990 -0.029 0.000 1.082 35 C CA -1.689 57.267 59.018 -0.103 0.000 1.555 35 C CB -0.322 27.334 27.740 -0.139 0.000 1.798 35 C HN 0.131 nan 8.230 nan 0.000 0.413 36 P HA -0.083 nan 4.420 nan 0.000 0.218 36 P C 0.697 178.046 177.300 0.081 0.000 1.148 36 P CA 1.533 64.668 63.100 0.058 0.000 0.822 36 P CB 0.172 31.888 31.700 0.026 0.000 0.784 37 D N -1.481 118.945 120.400 0.044 0.000 2.340 37 D HA 0.028 4.667 4.640 -0.002 0.000 0.220 37 D C 0.437 176.770 176.300 0.054 0.000 1.039 37 D CA 0.094 54.120 54.000 0.044 0.000 0.866 37 D CB -0.215 40.595 40.800 0.018 0.000 0.913 37 D HN 0.026 nan 8.370 nan 0.000 0.523 38 V N 0.823 120.768 119.914 0.051 0.000 2.775 38 V HA 0.142 4.261 4.120 -0.002 0.000 0.299 38 V C 0.144 176.288 176.094 0.084 0.000 1.062 38 V CA 0.169 62.466 62.300 -0.006 0.000 1.063 38 V CB 1.516 33.246 31.823 -0.155 0.000 0.994 38 V HN 0.011 nan 8.190 nan 0.000 0.483 39 T N 5.911 120.497 114.554 0.053 0.000 2.767 39 T HA 0.453 4.802 4.350 -0.002 0.000 0.284 39 T C -0.455 174.264 174.700 0.032 0.000 0.973 39 T CA -0.265 61.900 62.100 0.109 0.000 0.996 39 T CB 1.261 70.199 68.868 0.116 0.000 0.927 39 T HN 0.462 nan 8.240 nan 0.000 0.456 40 V N 4.647 124.587 119.914 0.043 0.000 2.350 40 V HA 0.324 4.443 4.120 -0.002 0.000 0.276 40 V C 0.053 176.231 176.094 0.141 0.000 1.028 40 V CA -0.680 61.624 62.300 0.007 0.000 0.860 40 V CB 1.338 33.091 31.823 -0.116 0.000 0.990 40 V HN 0.676 nan 8.190 nan 0.000 0.453 41 V N 4.517 124.528 119.914 0.162 0.000 2.370 41 V HA 0.320 4.439 4.120 -0.002 0.000 0.279 41 V C 0.011 176.248 176.094 0.238 0.000 1.029 41 V CA -0.760 61.674 62.300 0.223 0.000 0.870 41 V CB 1.547 33.567 31.823 0.328 0.000 0.984 41 V HN 0.778 nan 8.190 nan 0.000 0.451 42 D N 3.803 124.343 120.400 0.233 0.000 2.383 42 D HA 0.176 4.815 4.640 -0.002 0.000 0.252 42 D C 0.808 177.161 176.300 0.088 0.000 1.166 42 D CA 0.070 54.196 54.000 0.210 0.000 0.879 42 D CB 2.312 43.256 40.800 0.240 0.000 1.164 42 D HN 0.238 nan 8.370 nan 0.000 0.462 43 V N 2.110 122.009 119.914 -0.025 0.000 2.284 43 V HA -0.017 4.102 4.120 -0.002 0.000 0.236 43 V C 0.954 176.920 176.094 -0.212 0.000 1.044 43 V CA 0.968 63.236 62.300 -0.053 0.000 1.019 43 V CB -0.131 31.681 31.823 -0.018 0.000 0.657 43 V HN 0.896 nan 8.190 nan 0.000 0.465 44 C N -1.819 117.207 119.300 -0.458 0.000 3.303 44 C HA 0.546 5.005 4.460 -0.002 0.000 0.340 44 C C -0.080 174.427 174.990 -0.804 0.000 1.274 44 C CA -0.706 57.996 59.018 -0.528 0.000 1.234 44 C CB 0.759 28.232 27.740 -0.446 0.000 1.532 44 C HN 0.572 nan 8.230 nan 0.000 0.483 45 H N 0.678 119.641 119.070 -0.179 0.000 2.767 45 H HA 0.204 4.759 4.556 -0.001 0.000 0.260 45 H C 1.342 176.583 175.328 -0.144 0.000 1.172 45 H CA 0.834 56.778 56.048 -0.173 0.000 1.048 45 H CB 0.616 30.274 29.762 -0.173 0.000 1.697 45 H HN 0.872 nan 8.280 nan 0.000 0.606 46 S N 0.190 115.827 115.700 -0.105 0.000 2.540 46 S HA 0.060 4.529 4.470 -0.002 0.000 0.218 46 S C 1.075 175.629 174.600 -0.077 0.000 0.977 46 S CA -0.601 57.538 58.200 -0.101 0.000 0.918 46 S CB -0.182 62.937 63.200 -0.135 0.000 0.806 46 S HN 0.320 nan 8.310 nan 0.000 0.496 47 M N 1.610 121.196 119.600 -0.022 0.000 2.247 47 M HA 0.207 4.686 4.480 -0.002 0.000 0.318 47 M C -0.423 175.856 176.300 -0.035 0.000 1.054 47 M CA 0.330 55.694 55.300 0.107 0.000 1.117 47 M CB -0.602 32.137 32.600 0.232 0.000 1.515 47 M HN -0.078 nan 8.290 nan 0.000 0.442 48 T N 3.721 118.251 114.554 -0.041 0.000 2.793 48 T HA 0.201 4.550 4.350 -0.002 0.000 0.289 48 T C -2.276 172.275 174.700 -0.248 0.000 0.956 48 T CA -0.535 61.481 62.100 -0.140 0.000 1.177 48 T CB -0.585 68.231 68.868 -0.087 0.000 0.897 48 T HN 0.519 nan 8.240 nan 0.000 0.533 49 P HA -0.099 nan 4.420 nan 0.000 0.261 49 P C 0.303 177.151 177.300 -0.753 0.000 1.173 49 P CA 0.300 62.847 63.100 -0.922 0.000 0.760 49 P CB 0.104 30.777 31.700 -1.712 0.000 0.783 50 W N 0.030 121.342 121.300 0.020 0.000 2.046 50 W HA -0.165 4.494 4.660 -0.002 0.000 0.263 50 W C -0.125 176.385 176.519 -0.014 0.000 1.048 50 W CA 0.198 57.549 57.345 0.009 0.000 0.474 50 W CB -2.299 27.166 29.460 0.008 0.000 2.069 50 W HN 0.354 nan 8.180 nan 0.000 1.264 51 D N 1.942 122.382 120.400 0.066 0.000 2.468 51 D HA 0.353 4.992 4.640 -0.002 0.000 0.218 51 D C 1.423 177.697 176.300 -0.044 0.000 1.155 51 D CA 0.601 54.597 54.000 -0.006 0.000 0.924 51 D CB 0.743 41.513 40.800 -0.051 0.000 1.029 51 D HN -0.028 nan 8.370 nan 0.000 0.515 52 V N 1.733 121.625 119.914 -0.037 0.000 2.515 52 V HA -0.167 3.952 4.120 -0.002 0.000 0.250 52 V C 1.683 177.695 176.094 -0.138 0.000 1.058 52 V CA 1.215 63.507 62.300 -0.012 0.000 1.064 52 V CB -0.521 31.364 31.823 0.104 0.000 0.675 52 V HN 0.190 nan 8.190 nan 0.000 0.461 53 E N 0.867 120.811 120.200 -0.427 0.000 2.072 53 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 53 E C 2.238 178.640 176.600 -0.329 0.000 0.985 53 E CA 1.587 57.596 56.400 -0.653 0.000 0.801 53 E CB -0.282 28.977 29.700 -0.736 0.000 0.750 53 E HN 0.856 nan 8.360 nan 0.000 0.452 54 E N 0.056 120.087 120.200 -0.282 0.000 2.047 54 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 54 E C 2.198 178.492 176.600 -0.511 0.000 0.987 54 E CA 1.116 57.299 56.400 -0.362 0.000 0.799 54 E CB -0.295 29.261 29.700 -0.240 0.000 0.752 54 E HN 0.286 nan 8.360 nan 0.000 0.449 55 G N 0.888 109.554 108.800 -0.223 0.000 2.469 55 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.219 55 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.219 55 G C 1.664 176.541 174.900 -0.038 0.000 1.150 55 G CA 1.146 46.211 45.100 -0.059 0.000 0.763 55 G HN 0.433 nan 8.290 nan 0.000 0.561 56 A N 0.734 123.547 122.820 -0.011 0.000 1.883 56 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 56 A C 2.401 179.991 177.584 0.010 0.000 1.186 56 A CA 1.786 53.867 52.037 0.072 0.000 0.624 56 A CB -0.509 18.648 19.000 0.261 0.000 0.822 56 A HN 0.355 nan 8.150 nan 0.000 0.444 57 R N -1.790 118.636 120.500 -0.125 0.000 2.139 57 R HA -0.198 4.141 4.340 -0.002 0.000 0.243 57 R C 1.573 177.884 176.300 0.017 0.000 1.145 57 R CA 1.856 57.884 56.100 -0.120 0.000 0.976 57 R CB -0.408 29.730 30.300 -0.270 0.000 0.866 57 R HN 0.704 nan 8.270 nan 0.000 0.449 58 Y N -0.362 119.990 120.300 0.087 0.000 2.546 58 Y HA 0.038 4.587 4.550 -0.001 0.000 0.287 58 Y C 1.869 177.815 175.900 0.078 0.000 1.158 58 Y CA 0.096 58.242 58.100 0.078 0.000 1.307 58 Y CB -0.108 38.372 38.460 0.032 0.000 1.036 58 Y HN 0.168 nan 8.280 nan 0.000 0.532 59 I N -5.410 115.285 120.570 0.209 0.000 4.312 59 I HA 0.154 4.323 4.170 -0.002 0.000 0.324 59 I C 1.631 177.826 176.117 0.131 0.000 1.298 59 I CA 0.316 61.714 61.300 0.163 0.000 1.231 59 I CB -0.315 37.823 38.000 0.229 0.000 1.152 59 I HN -0.167 nan 8.210 nan 0.000 0.421 60 V N 2.266 122.261 119.914 0.135 0.000 2.515 60 V HA -0.150 3.970 4.120 -0.002 0.000 0.250 60 V C 1.610 177.867 176.094 0.272 0.000 1.058 60 V CA 2.337 64.732 62.300 0.158 0.000 1.064 60 V CB -0.462 31.435 31.823 0.123 0.000 0.675 60 V HN 0.444 nan 8.190 nan 0.000 0.461 61 D N -0.753 119.794 120.400 0.245 0.000 2.339 61 D HA 0.120 4.759 4.640 -0.002 0.000 0.217 61 D C 1.891 178.435 176.300 0.407 0.000 1.050 61 D CA 0.292 54.486 54.000 0.323 0.000 0.856 61 D CB 0.425 41.427 40.800 0.337 0.000 0.922 61 D HN 0.411 nan 8.370 nan 0.000 0.518 62 L N 0.803 122.163 121.223 0.228 0.000 2.131 62 L HA -0.032 4.307 4.340 -0.002 0.000 0.206 62 L C -0.514 176.521 176.870 0.275 0.000 1.087 62 L CA 0.954 55.955 54.840 0.268 0.000 0.767 62 L CB -1.363 40.586 42.059 -0.183 0.000 0.917 62 L HN -0.035 nan 8.230 nan 0.000 0.441 63 P HA -0.218 nan 4.420 nan 0.000 0.216 63 P C 1.273 178.458 177.300 -0.193 0.000 1.153 63 P CA 1.425 64.274 63.100 -0.417 0.000 0.858 63 P CB -0.171 31.132 31.700 -0.662 0.000 0.789 64 R N -1.235 119.268 120.500 0.006 0.000 2.189 64 R HA -0.049 4.290 4.340 -0.002 0.000 0.223 64 R C 1.527 177.827 176.300 -0.000 0.000 1.092 64 R CA 1.371 57.506 56.100 0.057 0.000 0.989 64 R CB -1.344 28.962 30.300 0.010 0.000 0.876 64 R HN 0.149 nan 8.270 nan 0.000 0.457 65 F N 0.096 120.208 119.950 0.270 0.000 2.512 65 F HA 0.250 4.776 4.527 -0.002 0.000 0.296 65 F C 0.534 176.374 175.800 0.067 0.000 1.110 65 F CA 0.076 58.171 58.000 0.158 0.000 1.446 65 F CB 0.017 39.063 39.000 0.076 0.000 1.092 65 F HN -0.164 nan 8.300 nan 0.000 0.554 66 F N 0.378 120.586 119.950 0.429 0.000 2.432 66 F HA 0.429 4.955 4.527 -0.002 0.000 0.329 66 F C -2.017 174.043 175.800 0.434 0.000 1.076 66 F CA -2.901 55.349 58.000 0.416 0.000 1.018 66 F CB 0.390 39.656 39.000 0.444 0.000 1.201 66 F HN -0.376 nan 8.300 nan 0.000 0.489 67 P HA 0.053 nan 4.420 nan 0.000 0.269 67 P C -1.009 176.409 177.300 0.197 0.000 1.215 67 P CA -0.248 63.002 63.100 0.250 0.000 0.780 67 P CB 0.413 32.196 31.700 0.138 0.000 0.898 68 E N 0.820 121.016 120.200 -0.006 0.000 2.413 68 E HA 0.254 4.603 4.350 -0.002 0.000 0.263 68 E C 1.184 177.639 176.600 -0.240 0.000 1.015 68 E CA 0.931 57.152 56.400 -0.298 0.000 0.916 68 E CB -0.222 29.346 29.700 -0.219 0.000 0.947 68 E HN 0.779 nan 8.360 nan 0.000 0.440 69 G N 2.707 111.297 108.800 -0.351 0.000 2.194 69 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.236 69 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.236 69 G C 0.452 175.255 174.900 -0.162 0.000 0.987 69 G CA 0.116 45.100 45.100 -0.194 0.000 0.635 69 G HN 0.535 nan 8.290 nan 0.000 0.520 70 T N 1.345 115.808 114.554 -0.153 0.000 2.928 70 T HA 0.424 4.773 4.350 -0.002 0.000 0.305 70 T C 0.584 175.024 174.700 -0.433 0.000 1.035 70 T CA 0.389 62.345 62.100 -0.241 0.000 1.145 70 T CB 1.950 70.703 68.868 -0.192 0.000 0.963 70 T HN 0.548 nan 8.240 nan 0.000 0.545 71 V N 4.517 124.144 119.914 -0.478 0.000 2.427 71 V HA 0.430 4.549 4.120 -0.002 0.000 0.286 71 V C -0.448 175.247 176.094 -0.665 0.000 1.034 71 V CA -0.787 61.255 62.300 -0.430 0.000 0.893 71 V CB 0.811 32.514 31.823 -0.201 0.000 0.982 71 V HN 0.705 nan 8.190 nan 0.000 0.452 72 F N 3.027 122.797 119.950 -0.299 0.000 2.361 72 F HA 0.664 5.190 4.527 -0.001 0.000 0.364 72 F C 0.623 176.350 175.800 -0.123 0.000 1.120 72 F CA -0.581 57.201 58.000 -0.363 0.000 1.102 72 F CB 1.300 39.783 39.000 -0.861 0.000 1.183 72 F HN 0.523 nan 8.300 nan 0.000 0.476 73 A N 2.699 125.605 122.820 0.143 0.000 2.294 73 A HA 0.625 4.944 4.320 -0.002 0.000 0.316 73 A C -0.041 177.779 177.584 0.393 0.000 1.359 73 A CA -0.426 51.750 52.037 0.232 0.000 0.956 73 A CB -0.183 18.890 19.000 0.123 0.000 1.155 73 A HN 0.703 nan 8.150 nan 0.000 0.544 74 T N -0.447 114.307 114.554 0.333 0.000 2.847 74 T HA 0.666 5.015 4.350 -0.002 0.000 0.291 74 T C -0.607 174.249 174.700 0.259 0.000 0.998 74 T CA -0.495 61.781 62.100 0.292 0.000 0.967 74 T CB 1.443 70.488 68.868 0.295 0.000 0.954 74 T HN 0.723 nan 8.240 nan 0.000 0.441 75 T N 1.954 116.654 114.554 0.242 0.000 3.109 75 T HA 0.572 4.921 4.350 -0.002 0.000 0.311 75 T C -1.183 173.635 174.700 0.196 0.000 1.011 75 T CA -0.343 61.904 62.100 0.246 0.000 1.026 75 T CB 1.697 70.808 68.868 0.405 0.000 1.047 75 T HN 0.922 nan 8.240 nan 0.000 0.448 76 T N 4.308 118.953 114.554 0.151 0.000 2.812 76 T HA 0.593 4.942 4.350 -0.002 0.000 0.282 76 T C -1.435 173.391 174.700 0.210 0.000 0.990 76 T CA -0.377 61.827 62.100 0.173 0.000 0.960 76 T CB 0.869 69.804 68.868 0.111 0.000 0.948 76 T HN 0.668 nan 8.240 nan 0.000 0.438 77 Y N 6.651 127.107 120.300 0.259 0.000 2.562 77 Y HA 0.308 4.857 4.550 -0.002 0.000 0.363 77 Y C -1.581 174.444 175.900 0.210 0.000 0.991 77 Y CA -2.137 56.106 58.100 0.238 0.000 1.121 77 Y CB 1.508 40.119 38.460 0.253 0.000 1.159 77 Y HN 0.591 nan 8.280 nan 0.000 0.651 78 P HA -0.156 nan 4.420 nan 0.000 0.222 78 P C 0.933 178.268 177.300 0.059 0.000 1.147 78 P CA 1.195 64.352 63.100 0.096 0.000 0.790 78 P CB 0.321 31.985 31.700 -0.062 0.000 0.780 79 A N -0.585 122.348 122.820 0.188 0.000 2.411 79 A HA 0.139 4.458 4.320 -0.002 0.000 0.251 79 A C 0.959 178.602 177.584 0.099 0.000 1.317 79 A CA -0.028 52.092 52.037 0.138 0.000 0.904 79 A CB -1.274 17.822 19.000 0.161 0.000 0.993 79 A HN 0.144 nan 8.150 nan 0.000 0.504 80 T N -0.393 114.182 114.554 0.035 0.000 2.934 80 T HA 0.367 4.716 4.350 -0.002 0.000 0.306 80 T C 1.487 175.728 174.700 -0.765 0.000 1.042 80 T CA 1.627 63.422 62.100 -0.509 0.000 1.145 80 T CB 0.080 68.787 68.868 -0.268 0.000 0.982 80 T HN 1.650 nan 8.240 nan 0.000 0.544 81 G N 3.204 110.988 108.800 -1.693 0.000 2.176 81 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.253 81 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.253 81 G C 0.387 175.077 174.900 -0.350 0.000 0.979 81 G CA 0.821 45.401 45.100 -0.867 0.000 0.641 81 G HN 1.304 nan 8.290 nan 0.000 0.530 82 T N -2.837 111.563 114.554 -0.257 0.000 2.880 82 T HA 0.583 4.932 4.350 -0.002 0.000 0.279 82 T C 1.809 176.589 174.700 0.132 0.000 0.990 82 T CA 1.045 63.135 62.100 -0.017 0.000 0.938 82 T CB 1.061 69.933 68.868 0.005 0.000 1.206 82 T HN 0.885 nan 8.240 nan 0.000 0.573 83 T N -2.312 112.310 114.554 0.114 0.000 3.072 83 T HA 0.056 4.405 4.350 -0.002 0.000 0.266 83 T C 1.142 175.936 174.700 0.157 0.000 1.127 83 T CA 0.720 62.897 62.100 0.129 0.000 1.107 83 T CB -0.863 68.054 68.868 0.081 0.000 0.910 83 T HN 0.783 nan 8.240 nan 0.000 0.513 84 T N 2.379 117.045 114.554 0.187 0.000 2.939 84 T HA 0.202 4.551 4.350 -0.002 0.000 0.319 84 T C -0.121 174.737 174.700 0.263 0.000 1.082 84 T CA -0.140 62.088 62.100 0.213 0.000 1.133 84 T CB 0.074 69.089 68.868 0.246 0.000 1.019 84 T HN 0.224 nan 8.240 nan 0.000 0.548 85 R N 2.916 123.532 120.500 0.194 0.000 2.795 85 R HA 0.457 4.796 4.340 -0.002 0.000 0.275 85 R C -0.055 176.349 176.300 0.172 0.000 0.981 85 R CA -0.721 55.475 56.100 0.161 0.000 0.917 85 R CB 1.852 32.202 30.300 0.083 0.000 1.202 85 R HN 0.690 nan 8.270 nan 0.000 0.469 86 S N 0.156 115.965 115.700 0.182 0.000 2.584 86 S HA 0.134 4.603 4.470 -0.002 0.000 0.270 86 S C -0.080 174.575 174.600 0.092 0.000 1.346 86 S CA -0.479 57.816 58.200 0.158 0.000 1.018 86 S CB 0.959 64.265 63.200 0.177 0.000 0.899 86 S HN 0.354 nan 8.310 nan 0.000 0.542 87 V N 1.254 121.208 119.914 0.066 0.000 2.547 87 V HA 0.790 4.909 4.120 -0.002 0.000 0.299 87 V C -0.339 175.801 176.094 0.076 0.000 1.040 87 V CA -0.577 61.748 62.300 0.042 0.000 0.913 87 V CB 1.166 32.972 31.823 -0.029 0.000 0.992 87 V HN 0.962 nan 8.190 nan 0.000 0.449 88 A N 6.311 129.194 122.820 0.106 0.000 2.330 88 A HA 0.840 5.159 4.320 -0.002 0.000 0.313 88 A C -0.803 176.873 177.584 0.154 0.000 1.124 88 A CA -0.317 51.810 52.037 0.149 0.000 0.774 88 A CB 1.587 20.690 19.000 0.171 0.000 1.198 88 A HN 1.758 nan 8.150 nan 0.000 0.465 89 V N 0.148 120.154 119.914 0.153 0.000 2.709 89 V HA 0.708 4.827 4.120 -0.002 0.000 0.308 89 V C -0.258 175.974 176.094 0.230 0.000 1.062 89 V CA -0.974 61.398 62.300 0.120 0.000 0.901 89 V CB 1.602 33.408 31.823 -0.029 0.000 1.003 89 V HN 0.939 nan 8.190 nan 0.000 0.425 90 R N 4.470 125.117 120.500 0.245 0.000 2.207 90 R HA 0.609 4.948 4.340 -0.002 0.000 0.334 90 R C 0.112 176.589 176.300 0.296 0.000 1.013 90 R CA -0.629 55.630 56.100 0.265 0.000 0.858 90 R CB 0.951 31.387 30.300 0.227 0.000 1.094 90 R HN 0.983 nan 8.270 nan 0.000 0.457 91 I N 1.062 121.832 120.570 0.333 0.000 3.004 91 I HA 0.133 4.302 4.170 -0.002 0.000 0.287 91 I C 0.797 177.089 176.117 0.292 0.000 1.144 91 I CA -0.392 61.105 61.300 0.327 0.000 1.353 91 I CB 1.097 39.295 38.000 0.329 0.000 1.417 91 I HN 0.655 nan 8.210 nan 0.000 0.602 92 K N 2.392 122.948 120.400 0.260 0.000 2.107 92 K HA 0.065 4.384 4.320 -0.002 0.000 0.211 92 K C 0.303 177.051 176.600 0.245 0.000 1.024 92 K CA 0.323 56.732 56.287 0.203 0.000 0.953 92 K CB -0.005 32.571 32.500 0.127 0.000 0.831 92 K HN 0.852 nan 8.250 nan 0.000 0.454 93 Q N -0.190 119.765 119.800 0.259 0.000 2.278 93 Q HA 0.424 4.763 4.340 -0.002 0.000 0.257 93 Q C 0.226 176.489 176.000 0.438 0.000 0.928 93 Q CA -0.161 55.822 55.803 0.299 0.000 0.932 93 Q CB 1.884 30.741 28.738 0.197 0.000 1.221 93 Q HN 0.312 nan 8.270 nan 0.000 0.434 94 A N 3.736 126.857 122.820 0.501 0.000 2.019 94 A HA 0.209 4.528 4.320 -0.002 0.000 0.219 94 A C 1.026 178.911 177.584 0.502 0.000 1.164 94 A CA 0.798 53.149 52.037 0.524 0.000 0.644 94 A CB -0.881 18.491 19.000 0.621 0.000 0.805 94 A HN 1.762 nan 8.150 nan 0.000 0.449 95 A N -1.047 121.972 122.820 0.332 0.000 2.348 95 A HA -0.097 4.222 4.320 -0.002 0.000 0.653 95 A C 0.088 177.555 177.584 -0.196 0.000 0.215 95 A CA 0.727 52.761 52.037 -0.005 0.000 0.165 95 A CB -1.679 17.241 19.000 -0.133 0.000 3.786 95 A HN 0.627 nan 8.150 nan 0.000 0.522 96 K N 0.728 120.774 120.400 -0.589 0.000 2.402 96 K HA 0.373 4.692 4.320 -0.002 0.000 0.265 96 K C 1.101 177.534 176.600 -0.278 0.000 0.978 96 K CA 1.057 56.984 56.287 -0.600 0.000 0.913 96 K CB 0.319 32.395 32.500 -0.707 0.000 0.954 96 K HN 1.583 nan 8.250 nan 0.000 0.511 97 G N -1.402 107.273 108.800 -0.209 0.000 2.650 97 G HA2 0.577 4.536 3.960 -0.002 0.000 0.310 97 G HA3 0.577 4.536 3.960 -0.002 0.000 0.310 97 G C -0.495 174.372 174.900 -0.055 0.000 1.270 97 G CA -0.156 44.891 45.100 -0.088 0.000 0.810 97 G HN 0.882 nan 8.290 nan 0.000 0.493 98 G N -1.782 107.025 108.800 0.013 0.000 2.698 98 G HA2 0.358 4.317 3.960 -0.002 0.000 0.225 98 G HA3 0.358 4.317 3.960 -0.002 0.000 0.225 98 G C 1.094 175.964 174.900 -0.050 0.000 1.345 98 G CA 0.868 45.978 45.100 0.018 0.000 0.871 98 G HN 2.070 nan 8.290 nan 0.000 0.540 99 A N -0.564 122.230 122.820 -0.042 0.000 2.066 99 A HA 0.181 4.500 4.320 -0.002 0.000 0.218 99 A C 2.244 179.769 177.584 -0.099 0.000 1.157 99 A CA 2.347 54.335 52.037 -0.080 0.000 0.670 99 A CB -0.179 18.827 19.000 0.009 0.000 0.804 99 A HN 0.996 nan 8.150 nan 0.000 0.453 100 R N -1.041 119.419 120.500 -0.067 0.000 2.279 100 R HA 0.281 4.620 4.340 -0.002 0.000 0.195 100 R C 0.555 176.791 176.300 -0.106 0.000 0.905 100 R CA 0.882 56.939 56.100 -0.071 0.000 1.044 100 R CB 0.210 30.495 30.300 -0.026 0.000 1.056 100 R HN 0.779 nan 8.270 nan 0.000 0.535 101 G N 2.607 111.337 108.800 -0.118 0.000 2.905 101 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.245 101 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.245 101 G C -0.865 173.917 174.900 -0.196 0.000 1.004 101 G CA 0.373 45.378 45.100 -0.159 0.000 1.089 101 G HN 0.554 nan 8.290 nan 0.000 0.456 102 Q N 0.045 119.708 119.800 -0.229 0.000 2.630 102 Q HA 0.658 4.997 4.340 -0.002 0.000 0.295 102 Q C -0.543 175.283 176.000 -0.290 0.000 0.944 102 Q CA -1.519 54.137 55.803 -0.245 0.000 0.766 102 Q CB 1.302 29.980 28.738 -0.101 0.000 1.471 102 Q HN 0.439 nan 8.270 nan 0.000 0.416 103 W N 0.626 121.882 121.300 -0.073 0.000 2.170 103 W HA 0.572 5.231 4.660 -0.002 0.000 0.336 103 W C 0.317 176.725 176.519 -0.184 0.000 1.283 103 W CA -0.290 56.989 57.345 -0.109 0.000 1.224 103 W CB 0.936 30.365 29.460 -0.052 0.000 1.132 103 W HN 0.714 nan 8.180 nan 0.000 0.571 104 A N 2.265 125.089 122.820 0.007 0.000 2.293 104 A HA 0.881 5.200 4.320 -0.002 0.000 0.302 104 A C 0.384 177.742 177.584 -0.376 0.000 1.119 104 A CA 0.355 52.295 52.037 -0.163 0.000 0.823 104 A CB 0.466 19.240 19.000 -0.376 0.000 1.097 104 A HN 1.322 nan 8.150 nan 0.000 0.491 105 G N -0.300 108.238 108.800 -0.437 0.000 2.408 105 G HA2 0.412 4.371 3.960 -0.002 0.000 0.682 105 G HA3 0.412 4.371 3.960 -0.002 0.000 0.682 105 G C -0.095 174.458 174.900 -0.578 0.000 1.303 105 G CA -0.175 44.341 45.100 -0.973 0.000 0.966 105 G HN 2.044 nan 8.290 nan 0.000 0.560 106 S N -0.029 115.425 115.700 -0.410 0.000 2.589 106 S HA 0.675 5.144 4.470 -0.002 0.000 0.265 106 S C 1.717 176.301 174.600 -0.027 0.000 1.342 106 S CA 1.111 59.271 58.200 -0.066 0.000 1.005 106 S CB 1.049 64.317 63.200 0.115 0.000 0.909 106 S HN 2.884 nan 8.310 nan 0.000 0.555 107 G N 1.422 110.238 108.800 0.028 0.000 2.556 107 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.283 107 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.283 107 G C 0.822 175.741 174.900 0.032 0.000 1.177 107 G CA 0.539 45.669 45.100 0.050 0.000 0.978 107 G HN 1.941 nan 8.290 nan 0.000 0.554 108 A N 0.822 123.679 122.820 0.061 0.000 2.238 108 A HA 0.619 4.938 4.320 -0.002 0.000 0.208 108 A C 2.017 179.657 177.584 0.093 0.000 1.177 108 A CA 1.755 53.837 52.037 0.076 0.000 0.804 108 A CB -0.996 18.062 19.000 0.095 0.000 0.823 108 A HN 2.888 nan 8.150 nan 0.000 0.482 109 G N -1.454 107.350 108.800 0.006 0.000 2.707 109 G HA2 0.017 3.976 3.960 -0.002 0.000 0.686 109 G HA3 0.017 3.976 3.960 -0.002 0.000 0.686 109 G C -0.680 174.233 174.900 0.022 0.000 1.315 109 G CA -0.604 44.440 45.100 -0.093 0.000 0.832 109 G HN 0.449 nan 8.290 nan 0.000 0.573 110 F N 1.148 121.115 119.950 0.029 0.000 2.334 110 F HA 0.494 5.020 4.527 -0.002 0.000 0.367 110 F C 0.844 176.384 175.800 -0.434 0.000 1.115 110 F CA -1.285 56.642 58.000 -0.121 0.000 1.116 110 F CB 1.464 40.435 39.000 -0.048 0.000 1.230 110 F HN 0.674 nan 8.300 nan 0.000 0.484 111 E N 4.543 124.405 120.200 -0.563 0.000 2.344 111 E HA 0.209 4.558 4.350 -0.002 0.000 0.270 111 E C -0.422 175.685 176.600 -0.823 0.000 1.021 111 E CA -0.646 54.913 56.400 -1.402 0.000 0.887 111 E CB 0.643 29.813 29.700 -0.883 0.000 0.997 111 E HN 0.380 nan 8.360 nan 0.000 0.429 112 R N 2.594 122.496 120.500 -0.997 0.000 2.460 112 R HA 0.427 4.766 4.340 -0.002 0.000 0.303 112 R C -0.315 175.915 176.300 -0.116 0.000 0.968 112 R CA -0.660 55.276 56.100 -0.272 0.000 0.889 112 R CB 1.513 31.882 30.300 0.115 0.000 1.123 112 R HN 0.606 nan 8.270 nan 0.000 0.455 113 A N 2.557 125.355 122.820 -0.037 0.000 2.406 113 A HA 0.132 4.451 4.320 -0.002 0.000 0.243 113 A C 0.212 177.855 177.584 0.098 0.000 1.082 113 A CA -0.240 51.805 52.037 0.013 0.000 0.786 113 A CB 0.212 19.201 19.000 -0.018 0.000 1.029 113 A HN 0.672 nan 8.150 nan 0.000 0.495 114 E N -0.145 120.123 120.200 0.113 0.000 2.408 114 E HA 0.355 4.704 4.350 -0.002 0.000 0.259 114 E C 1.005 177.674 176.600 0.116 0.000 1.110 114 E CA 0.799 57.289 56.400 0.149 0.000 0.929 114 E CB 0.299 30.076 29.700 0.127 0.000 0.971 114 E HN 1.320 nan 8.360 nan 0.000 0.438 115 G N 1.634 110.525 108.800 0.153 0.000 2.249 115 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.273 115 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.273 115 G C 0.560 175.502 174.900 0.069 0.000 1.036 115 G CA 0.624 45.801 45.100 0.129 0.000 0.824 115 G HN 0.389 nan 8.290 nan 0.000 0.504 116 S N -1.332 114.386 115.700 0.030 0.000 2.539 116 S HA 0.418 4.887 4.470 -0.002 0.000 0.221 116 S C 0.016 174.275 174.600 -0.569 0.000 0.987 116 S CA 0.048 58.078 58.200 -0.283 0.000 0.929 116 S CB 0.342 63.290 63.200 -0.419 0.000 0.832 116 S HN 0.523 nan 8.310 nan 0.000 0.492 117 Y N 0.202 120.598 120.300 0.161 0.000 2.477 117 Y HA 0.609 5.158 4.550 -0.002 0.000 0.347 117 Y C -0.374 175.643 175.900 0.195 0.000 0.981 117 Y CA -1.088 57.115 58.100 0.172 0.000 1.033 117 Y CB 1.109 39.773 38.460 0.338 0.000 1.245 117 Y HN -0.075 nan 8.280 nan 0.000 0.455 118 I N 2.764 123.484 120.570 0.250 0.000 2.433 118 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 118 I C -1.248 175.009 176.117 0.234 0.000 1.001 118 I CA -0.845 60.601 61.300 0.243 0.000 1.119 118 I CB 1.500 39.583 38.000 0.139 0.000 1.289 118 I HN 0.535 nan 8.210 nan 0.000 0.438 119 Y N 6.049 126.483 120.300 0.224 0.000 2.360 119 Y HA 0.597 5.146 4.550 -0.001 0.000 0.337 119 Y C -0.176 175.805 175.900 0.136 0.000 1.039 119 Y CA -0.638 57.588 58.100 0.210 0.000 1.109 119 Y CB 2.057 40.607 38.460 0.150 0.000 1.201 119 Y HN 0.397 nan 8.280 nan 0.000 0.458 120 I N 3.040 123.767 120.570 0.261 0.000 2.436 120 I HA 0.871 5.040 4.170 -0.002 0.000 0.289 120 I C -1.290 174.949 176.117 0.203 0.000 1.010 120 I CA -0.308 61.105 61.300 0.190 0.000 1.098 120 I CB 0.837 38.913 38.000 0.127 0.000 1.266 120 I HN 0.689 nan 8.210 nan 0.000 0.434 121 A N 7.701 130.619 122.820 0.163 0.000 2.604 121 A HA 0.774 5.093 4.320 -0.002 0.000 0.295 121 A C -2.980 174.638 177.584 0.057 0.000 1.067 121 A CA -1.308 50.808 52.037 0.133 0.000 0.683 121 A CB 1.390 20.462 19.000 0.120 0.000 1.281 121 A HN 0.439 nan 8.150 nan 0.000 0.407 122 P HA -0.038 nan 4.420 nan 0.000 0.264 122 P C -0.453 176.766 177.300 -0.134 0.000 1.179 122 P CA 0.278 63.174 63.100 -0.339 0.000 0.763 122 P CB 0.346 31.518 31.700 -0.880 0.000 0.806 123 N N 2.939 121.601 118.700 -0.065 0.000 3.303 123 N HA -0.026 4.713 4.740 -0.002 0.000 0.304 123 N C 0.343 175.831 175.510 -0.037 0.000 1.302 123 N CA -0.186 52.843 53.050 -0.036 0.000 1.213 123 N CB -1.137 37.347 38.487 -0.004 0.000 1.481 123 N HN 0.278 nan 8.380 nan 0.000 0.546 124 N N -0.085 118.583 118.700 -0.052 0.000 2.170 124 N HA 0.200 4.939 4.740 -0.002 0.000 0.222 124 N C 0.897 176.429 175.510 0.036 0.000 1.218 124 N CA 0.255 53.296 53.050 -0.016 0.000 0.889 124 N CB 0.294 38.754 38.487 -0.044 0.000 1.083 124 N HN 0.191 nan 8.380 nan 0.000 0.520 125 G N 0.315 109.125 108.800 0.018 0.000 2.184 125 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.206 125 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.206 125 G C 0.577 175.528 174.900 0.085 0.000 0.995 125 G CA 0.202 45.326 45.100 0.040 0.000 0.651 125 G HN 0.262 nan 8.290 nan 0.000 0.511 126 L N 0.809 122.083 121.223 0.085 0.000 2.127 126 L HA 0.227 4.566 4.340 -0.002 0.000 0.211 126 L C 2.301 179.197 176.870 0.045 0.000 1.089 126 L CA 2.203 57.115 54.840 0.120 0.000 0.757 126 L CB -0.271 41.834 42.059 0.077 0.000 0.899 126 L HN 0.426 nan 8.230 nan 0.000 0.434 127 L N -1.514 119.669 121.223 -0.067 0.000 2.627 127 L HA 0.021 4.360 4.340 -0.002 0.000 0.232 127 L C 1.877 178.604 176.870 -0.238 0.000 1.150 127 L CA 0.033 54.774 54.840 -0.164 0.000 0.917 127 L CB -0.867 41.081 42.059 -0.185 0.000 1.104 127 L HN 0.154 nan 8.230 nan 0.000 0.445 128 T N -0.289 114.054 114.554 -0.353 0.000 2.635 128 T HA -0.228 4.121 4.350 -0.002 0.000 0.267 128 T C 2.041 176.522 174.700 -0.365 0.000 1.040 128 T CA 2.399 64.173 62.100 -0.543 0.000 1.156 128 T CB -0.259 67.810 68.868 -1.332 0.000 0.863 128 T HN 0.575 nan 8.240 nan 0.000 0.430 129 T N 0.211 114.602 114.554 -0.272 0.000 2.985 129 T HA 0.049 4.398 4.350 -0.002 0.000 0.266 129 T C 2.038 176.693 174.700 -0.075 0.000 1.076 129 T CA 0.505 62.536 62.100 -0.114 0.000 1.135 129 T CB -0.704 68.171 68.868 0.012 0.000 0.890 129 T HN 0.184 nan 8.240 nan 0.000 0.480 130 V N 2.069 121.914 119.914 -0.115 0.000 2.255 130 V HA -0.122 3.997 4.120 -0.002 0.000 0.247 130 V C 2.749 178.830 176.094 -0.022 0.000 1.051 130 V CA 1.807 64.035 62.300 -0.120 0.000 1.018 130 V CB -0.744 30.739 31.823 -0.566 0.000 0.641 130 V HN 0.486 nan 8.190 nan 0.000 0.445 131 L N -0.662 120.510 121.223 -0.086 0.000 2.093 131 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 131 L C 2.504 179.389 176.870 0.026 0.000 1.085 131 L CA 1.525 56.375 54.840 0.017 0.000 0.755 131 L CB -0.706 41.346 42.059 -0.011 0.000 0.904 131 L HN 0.352 nan 8.230 nan 0.000 0.435 132 E N 0.278 120.449 120.200 -0.048 0.000 2.077 132 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 132 E C 2.026 178.573 176.600 -0.089 0.000 0.989 132 E CA 1.261 57.623 56.400 -0.064 0.000 0.800 132 E CB 0.102 29.746 29.700 -0.093 0.000 0.746 132 E HN 0.523 nan 8.360 nan 0.000 0.452 133 E N -0.884 119.235 120.200 -0.134 0.000 2.276 133 E HA -0.019 4.330 4.350 -0.002 0.000 0.193 133 E C 1.607 177.971 176.600 -0.393 0.000 0.983 133 E CA 0.406 56.637 56.400 -0.281 0.000 0.861 133 E CB 0.306 29.789 29.700 -0.360 0.000 0.817 133 E HN 0.357 nan 8.360 nan 0.000 0.485 134 H N -0.482 118.585 119.070 -0.005 0.000 2.750 134 H HA 0.209 4.764 4.556 -0.001 0.000 0.263 134 H C 1.135 176.508 175.328 0.074 0.000 0.964 134 H CA 0.670 56.746 56.048 0.047 0.000 1.205 134 H CB 0.946 30.749 29.762 0.068 0.000 1.454 134 H HN 0.156 nan 8.280 nan 0.000 0.503 135 G N 1.439 110.330 108.800 0.153 0.000 2.806 135 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.236 135 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.236 135 G C -0.716 174.341 174.900 0.263 0.000 1.387 135 G CA 0.106 45.291 45.100 0.142 0.000 0.884 135 G HN 0.580 nan 8.290 nan 0.000 0.560 136 Y N -3.229 117.102 120.300 0.052 0.000 2.581 136 Y HA 0.732 5.281 4.550 -0.002 0.000 0.337 136 Y C 0.523 176.450 175.900 0.046 0.000 1.108 136 Y CA -1.186 56.950 58.100 0.060 0.000 1.033 136 Y CB 0.809 39.289 38.460 0.035 0.000 1.318 136 Y HN 0.457 nan 8.280 nan 0.000 0.459 137 L N 1.046 122.358 121.223 0.149 0.000 2.316 137 L HA 0.292 4.631 4.340 -0.002 0.000 0.207 137 L C 0.012 176.938 176.870 0.094 0.000 1.070 137 L CA 0.628 55.503 54.840 0.058 0.000 0.820 137 L CB 0.264 42.383 42.059 0.100 0.000 0.992 137 L HN 0.847 nan 8.230 nan 0.000 0.466 138 E N -0.528 119.812 120.200 0.234 0.000 2.390 138 E HA 0.708 5.057 4.350 -0.002 0.000 0.280 138 E C -1.486 175.136 176.600 0.037 0.000 0.992 138 E CA -1.021 55.444 56.400 0.107 0.000 0.790 138 E CB 2.345 32.095 29.700 0.084 0.000 1.248 138 E HN -0.093 nan 8.360 nan 0.000 0.447 139 A N 1.726 124.345 122.820 -0.334 0.000 2.459 139 A HA 0.680 4.999 4.320 -0.002 0.000 0.296 139 A C -2.020 175.194 177.584 -0.618 0.000 1.039 139 A CA -0.634 51.187 52.037 -0.361 0.000 0.698 139 A CB 0.917 19.705 19.000 -0.353 0.000 1.261 139 A HN 0.528 nan 8.150 nan 0.000 0.405 140 Y N 0.147 120.463 120.300 0.026 0.000 2.512 140 Y HA 0.515 5.064 4.550 -0.002 0.000 0.348 140 Y C 0.275 176.186 175.900 0.018 0.000 0.990 140 Y CA -0.693 57.425 58.100 0.031 0.000 1.033 140 Y CB 1.778 40.269 38.460 0.052 0.000 1.259 140 Y HN 0.784 nan 8.280 nan 0.000 0.461 141 E N 1.517 121.818 120.200 0.169 0.000 2.338 141 E HA 0.364 4.713 4.350 -0.002 0.000 0.272 141 E C -1.271 175.391 176.600 0.103 0.000 1.029 141 E CA -0.361 56.101 56.400 0.103 0.000 0.872 141 E CB 0.929 30.673 29.700 0.073 0.000 1.015 141 E HN 0.485 nan 8.360 nan 0.000 0.417 142 V N 5.219 125.176 119.914 0.071 0.000 2.320 142 V HA 0.127 4.246 4.120 -0.002 0.000 0.265 142 V C 0.905 176.995 176.094 -0.006 0.000 1.048 142 V CA 0.229 62.548 62.300 0.031 0.000 0.865 142 V CB 0.550 32.388 31.823 0.025 0.000 1.043 142 V HN 0.922 nan 8.190 nan 0.000 0.474 143 T N -0.734 113.809 114.554 -0.018 0.000 3.046 143 T HA 0.120 4.469 4.350 -0.002 0.000 0.270 143 T C 0.854 175.522 174.700 -0.055 0.000 0.920 143 T CA 0.319 62.401 62.100 -0.030 0.000 0.874 143 T CB 0.412 69.281 68.868 0.002 0.000 1.214 143 T HN 0.469 nan 8.240 nan 0.000 0.536 144 S N 3.970 119.628 115.700 -0.070 0.000 2.510 144 S HA 0.282 4.751 4.470 -0.002 0.000 0.279 144 S C -1.484 173.028 174.600 -0.146 0.000 1.284 144 S CA -1.291 56.861 58.200 -0.080 0.000 1.059 144 S CB 0.959 64.131 63.200 -0.046 0.000 0.901 144 S HN 0.164 nan 8.310 nan 0.000 0.491 145 P HA 0.032 nan 4.420 nan 0.000 0.242 145 P C 0.174 177.370 177.300 -0.173 0.000 1.197 145 P CA 0.526 63.552 63.100 -0.124 0.000 0.765 145 P CB -0.016 31.640 31.700 -0.072 0.000 0.936 146 K N -0.127 120.135 120.400 -0.229 0.000 2.365 146 K HA 0.034 4.353 4.320 -0.002 0.000 0.197 146 K C 1.702 177.805 176.600 -0.828 0.000 1.042 146 K CA 0.997 57.076 56.287 -0.347 0.000 0.987 146 K CB 0.062 32.484 32.500 -0.131 0.000 0.779 146 K HN 0.146 nan 8.250 nan 0.000 0.484 147 V N -1.757 117.699 119.914 -0.764 0.000 3.562 147 V HA 0.305 4.424 4.120 -0.002 0.000 0.270 147 V C 0.466 176.339 176.094 -0.368 0.000 1.418 147 V CA -0.531 61.257 62.300 -0.853 0.000 1.033 147 V CB -0.343 31.002 31.823 -0.796 0.000 0.820 147 V HN 0.161 nan 8.190 nan 0.000 0.441 148 I N -2.684 117.721 120.570 -0.274 0.000 3.002 148 I HA 0.822 4.991 4.170 -0.002 0.000 0.310 148 I C -3.011 173.016 176.117 -0.150 0.000 1.087 148 I CA -2.837 58.353 61.300 -0.183 0.000 1.017 148 I CB 1.728 39.619 38.000 -0.182 0.000 1.226 148 I HN -0.196 nan 8.210 nan 0.000 0.443 149 P HA 0.167 nan 4.420 nan 0.000 0.268 149 P C -0.139 177.111 177.300 -0.083 0.000 1.205 149 P CA -0.022 63.022 63.100 -0.095 0.000 0.771 149 P CB 0.685 32.332 31.700 -0.088 0.000 0.858 150 E N 0.930 121.095 120.200 -0.058 0.000 2.153 150 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 150 E C 0.267 176.851 176.600 -0.027 0.000 0.988 150 E CA 1.152 57.528 56.400 -0.041 0.000 0.811 150 E CB 0.082 29.765 29.700 -0.029 0.000 0.746 150 E HN 0.541 nan 8.360 nan 0.000 0.466 151 Q N 0.951 120.738 119.800 -0.022 0.000 2.907 151 Q HA 0.216 4.555 4.340 -0.002 0.000 0.262 151 Q C -2.456 173.548 176.000 0.006 0.000 0.997 151 Q CA -1.630 54.173 55.803 -0.000 0.000 0.797 151 Q CB 1.510 30.252 28.738 0.006 0.000 1.228 151 Q HN 0.089 nan 8.270 nan 0.000 0.466 152 P HA -0.011 nan 4.420 nan 0.000 0.271 152 P C -0.271 177.104 177.300 0.125 0.000 1.216 152 P CA -0.181 62.923 63.100 0.007 0.000 0.776 152 P CB 0.890 32.517 31.700 -0.121 0.000 0.881 153 E N 4.426 124.706 120.200 0.133 0.000 2.415 153 E HA 0.032 4.381 4.350 -0.002 0.000 0.260 153 E C -1.647 175.102 176.600 0.247 0.000 1.016 153 E CA -1.432 55.069 56.400 0.169 0.000 0.924 153 E CB 0.118 29.926 29.700 0.181 0.000 0.961 153 E HN 0.269 nan 8.360 nan 0.000 0.459 154 P HA -0.173 nan 4.420 nan 0.000 0.216 154 P C 0.738 177.978 177.300 -0.101 0.000 1.153 154 P CA 1.813 64.921 63.100 0.012 0.000 0.858 154 P CB 0.102 31.797 31.700 -0.008 0.000 0.789 155 T N -5.918 108.641 114.554 0.009 0.000 3.188 155 T HA 0.136 4.485 4.350 -0.002 0.000 0.250 155 T C 0.267 175.015 174.700 0.079 0.000 1.077 155 T CA -0.075 62.018 62.100 -0.011 0.000 0.967 155 T CB -0.785 68.073 68.868 -0.017 0.000 1.006 155 T HN -0.151 nan 8.240 nan 0.000 0.552 156 F N 1.345 121.332 119.950 0.061 0.000 2.688 156 F HA 0.462 4.988 4.527 -0.002 0.000 0.376 156 F C 0.007 175.896 175.800 0.148 0.000 1.428 156 F CA -2.722 55.338 58.000 0.100 0.000 1.156 156 F CB 0.026 39.075 39.000 0.083 0.000 1.141 156 F HN 0.008 nan 8.300 nan 0.000 0.521 157 Y N -0.292 120.028 120.300 0.035 0.000 2.333 157 Y HA -0.149 4.400 4.550 -0.002 0.000 0.290 157 Y C 2.512 178.339 175.900 -0.122 0.000 1.144 157 Y CA 1.150 59.072 58.100 -0.296 0.000 1.228 157 Y CB -0.879 36.996 38.460 -0.976 0.000 0.985 157 Y HN 0.110 nan 8.280 nan 0.000 0.542 158 S N -0.510 115.416 115.700 0.376 0.000 2.400 158 S HA -0.226 4.243 4.470 -0.002 0.000 0.232 158 S C 2.176 176.997 174.600 0.369 0.000 1.025 158 S CA 1.509 60.026 58.200 0.528 0.000 0.993 158 S CB -0.089 63.477 63.200 0.610 0.000 0.808 158 S HN 0.467 nan 8.310 nan 0.000 0.478 159 R N 0.637 121.243 120.500 0.178 0.000 2.087 159 R HA 0.039 4.378 4.340 -0.002 0.000 0.216 159 R C 1.897 178.102 176.300 -0.159 0.000 1.114 159 R CA 0.734 56.715 56.100 -0.199 0.000 1.002 159 R CB -0.006 29.746 30.300 -0.913 0.000 0.903 159 R HN 0.219 nan 8.270 nan 0.000 0.445 160 E N 0.415 120.533 120.200 -0.137 0.000 2.072 160 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 160 E C 1.601 178.088 176.600 -0.188 0.000 0.985 160 E CA 1.105 57.399 56.400 -0.176 0.000 0.801 160 E CB 0.090 29.662 29.700 -0.212 0.000 0.750 160 E HN 0.347 nan 8.360 nan 0.000 0.452 161 M N -0.136 119.360 119.600 -0.172 0.000 2.333 161 M HA 0.141 4.620 4.480 -0.002 0.000 0.257 161 M C 1.409 177.754 176.300 0.075 0.000 1.078 161 M CA 0.067 55.301 55.300 -0.111 0.000 1.005 161 M CB 0.895 33.375 32.600 -0.200 0.000 1.444 161 M HN -0.099 nan 8.290 nan 0.000 0.496 162 V N -1.169 118.802 119.914 0.095 0.000 3.442 162 V HA 0.289 4.408 4.120 -0.002 0.000 0.205 162 V C 2.182 178.286 176.094 0.017 0.000 1.320 162 V CA 0.962 63.345 62.300 0.138 0.000 1.306 162 V CB -0.639 31.360 31.823 0.294 0.000 1.267 162 V HN 0.262 nan 8.190 nan 0.000 0.538 163 A N 0.512 123.303 122.820 -0.048 0.000 1.858 163 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 163 A C 2.092 179.544 177.584 -0.220 0.000 1.190 163 A CA 2.131 54.012 52.037 -0.260 0.000 0.617 163 A CB -0.589 18.192 19.000 -0.366 0.000 0.827 163 A HN 0.477 nan 8.150 nan 0.000 0.443 164 I N 0.400 120.874 120.570 -0.159 0.000 2.099 164 I HA -0.176 3.993 4.170 -0.002 0.000 0.239 164 I C -0.446 175.651 176.117 -0.033 0.000 1.066 164 I CA 1.778 63.007 61.300 -0.119 0.000 1.324 164 I CB -1.139 36.805 38.000 -0.092 0.000 1.037 164 I HN 0.262 nan 8.210 nan 0.000 0.401 165 P HA -0.125 nan 4.420 nan 0.000 0.223 165 P C 1.698 178.988 177.300 -0.017 0.000 1.151 165 P CA 1.694 64.790 63.100 -0.006 0.000 0.787 165 P CB -0.206 31.454 31.700 -0.066 0.000 0.788 166 S N 0.272 115.940 115.700 -0.053 0.000 2.399 166 S HA -0.117 4.352 4.470 -0.002 0.000 0.231 166 S C 2.141 176.671 174.600 -0.117 0.000 1.022 166 S CA 1.244 59.399 58.200 -0.075 0.000 0.983 166 S CB -1.288 61.849 63.200 -0.104 0.000 0.803 166 S HN 0.139 nan 8.310 nan 0.000 0.480 167 A N 1.387 124.105 122.820 -0.171 0.000 1.968 167 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 167 A C 2.133 179.586 177.584 -0.219 0.000 1.169 167 A CA 1.113 53.010 52.037 -0.234 0.000 0.638 167 A CB -0.939 17.872 19.000 -0.316 0.000 0.812 167 A HN 0.714 nan 8.150 nan 0.000 0.446 168 H N -0.136 118.858 119.070 -0.126 0.000 2.389 168 H HA -0.003 4.552 4.556 -0.001 0.000 0.299 168 H C 2.019 177.346 175.328 -0.003 0.000 1.081 168 H CA 1.626 57.617 56.048 -0.095 0.000 1.345 168 H CB -0.162 29.449 29.762 -0.251 0.000 1.393 168 H HN 0.416 nan 8.280 nan 0.000 0.520 169 L N 0.182 121.461 121.223 0.094 0.000 2.093 169 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 169 L C 2.914 179.799 176.870 0.024 0.000 1.085 169 L CA 0.883 55.771 54.840 0.082 0.000 0.755 169 L CB -0.453 41.636 42.059 0.050 0.000 0.904 169 L HN 0.183 nan 8.230 nan 0.000 0.435 170 A N 0.082 122.881 122.820 -0.035 0.000 1.933 170 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 170 A C 2.363 179.924 177.584 -0.038 0.000 1.175 170 A CA 1.671 53.669 52.037 -0.064 0.000 0.628 170 A CB -0.588 18.343 19.000 -0.115 0.000 0.814 170 A HN 0.393 nan 8.150 nan 0.000 0.444 171 A N -2.142 120.664 122.820 -0.022 0.000 2.238 171 A HA 0.417 4.736 4.320 -0.002 0.000 0.208 171 A C 1.698 179.311 177.584 0.049 0.000 1.177 171 A CA 1.240 53.277 52.037 0.000 0.000 0.804 171 A CB -0.725 18.261 19.000 -0.022 0.000 0.823 171 A HN 1.848 nan 8.150 nan 0.000 0.482 172 G N -2.014 106.827 108.800 0.068 0.000 2.179 172 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.220 172 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.220 172 G C 0.053 175.004 174.900 0.084 0.000 0.990 172 G CA -0.100 45.033 45.100 0.055 0.000 0.646 172 G HN 0.549 nan 8.290 nan 0.000 0.517 173 F N 2.883 122.837 119.950 0.006 0.000 2.578 173 F HA 0.473 4.999 4.527 -0.002 0.000 0.381 173 F C -1.397 174.384 175.800 -0.032 0.000 1.069 173 F CA -1.309 56.688 58.000 -0.005 0.000 1.231 173 F CB 0.673 39.684 39.000 0.017 0.000 1.086 173 F HN -0.029 nan 8.300 nan 0.000 0.564 174 P HA -0.077 nan 4.420 nan 0.000 0.262 174 P C 0.575 177.854 177.300 -0.036 0.000 1.199 174 P CA 0.048 63.041 63.100 -0.177 0.000 0.763 174 P CB 0.637 32.146 31.700 -0.317 0.000 0.790 175 L N 4.814 126.033 121.223 -0.005 0.000 2.021 175 L HA -0.277 4.062 4.340 -0.002 0.000 0.215 175 L C 2.001 178.667 176.870 -0.341 0.000 1.074 175 L CA 2.665 57.494 54.840 -0.018 0.000 0.760 175 L CB -1.417 40.691 42.059 0.081 0.000 0.889 175 L HN 0.401 nan 8.230 nan 0.000 0.433 176 S N -1.798 113.610 115.700 -0.487 0.000 2.500 176 S HA -0.141 4.328 4.470 -0.002 0.000 0.239 176 S C 1.527 175.804 174.600 -0.539 0.000 0.989 176 S CA 1.153 58.807 58.200 -0.910 0.000 0.951 176 S CB -0.641 62.325 63.200 -0.390 0.000 0.759 176 S HN 0.707 nan 8.310 nan 0.000 0.523 177 E N 0.883 120.933 120.200 -0.250 0.000 2.474 177 E HA 0.072 4.421 4.350 -0.002 0.000 0.195 177 E C 1.888 178.578 176.600 0.150 0.000 1.039 177 E CA 0.461 56.830 56.400 -0.052 0.000 0.881 177 E CB 0.278 29.888 29.700 -0.149 0.000 0.970 177 E HN 0.616 nan 8.360 nan 0.000 0.486 178 V N -1.795 118.166 119.914 0.079 0.000 2.626 178 V HA 0.122 4.241 4.120 -0.002 0.000 0.252 178 V C 0.921 177.030 176.094 0.024 0.000 1.067 178 V CA 1.237 63.565 62.300 0.046 0.000 1.081 178 V CB -0.302 31.531 31.823 0.018 0.000 0.686 178 V HN 0.163 nan 8.190 nan 0.000 0.468 179 G N 0.243 109.066 108.800 0.038 0.000 2.340 179 G HA2 0.417 4.376 3.960 -0.002 0.000 0.299 179 G HA3 0.417 4.376 3.960 -0.002 0.000 0.299 179 G C -0.670 174.311 174.900 0.135 0.000 1.291 179 G CA -0.766 44.377 45.100 0.073 0.000 0.841 179 G HN 0.750 nan 8.290 nan 0.000 0.500 180 R N 0.161 120.746 120.500 0.141 0.000 2.784 180 R HA 0.424 4.763 4.340 -0.002 0.000 0.266 180 R C -2.290 174.179 176.300 0.283 0.000 1.044 180 R CA -0.747 55.460 56.100 0.178 0.000 1.151 180 R CB 0.124 30.487 30.300 0.105 0.000 1.037 180 R HN 0.303 nan 8.270 nan 0.000 0.478 181 P HA -0.001 nan 4.420 nan 0.000 0.268 181 P C -0.670 176.625 177.300 -0.009 0.000 1.204 181 P CA 0.161 63.301 63.100 0.066 0.000 0.768 181 P CB 0.584 32.310 31.700 0.044 0.000 0.842 182 L N 3.162 124.327 121.223 -0.097 0.000 2.264 182 L HA 0.271 4.610 4.340 -0.002 0.000 0.289 182 L C 1.146 177.973 176.870 -0.072 0.000 1.044 182 L CA -0.574 54.216 54.840 -0.084 0.000 0.807 182 L CB 0.689 42.686 42.059 -0.104 0.000 1.192 182 L HN 0.334 nan 8.230 nan 0.000 0.425 183 E N 1.263 121.426 120.200 -0.062 0.000 2.408 183 E HA -0.086 4.263 4.350 -0.002 0.000 0.259 183 E C 0.175 176.757 176.600 -0.030 0.000 1.110 183 E CA -0.211 56.185 56.400 -0.007 0.000 0.929 183 E CB 0.961 30.694 29.700 0.055 0.000 0.971 183 E HN 0.520 nan 8.360 nan 0.000 0.438 184 D N 0.826 121.283 120.400 0.094 0.000 2.123 184 D HA -0.224 4.415 4.640 -0.002 0.000 0.196 184 D C 1.739 178.070 176.300 0.052 0.000 0.992 184 D CA 1.426 55.502 54.000 0.126 0.000 0.833 184 D CB 0.047 40.950 40.800 0.171 0.000 0.954 184 D HN 0.635 nan 8.370 nan 0.000 0.455 185 H N -0.245 118.841 119.070 0.027 0.000 2.545 185 H HA 0.074 4.629 4.556 -0.002 0.000 0.282 185 H C 1.083 176.414 175.328 0.005 0.000 1.020 185 H CA 0.912 56.968 56.048 0.012 0.000 1.243 185 H CB -0.158 29.611 29.762 0.012 0.000 1.377 185 H HN 0.340 nan 8.280 nan 0.000 0.581 186 E N 0.797 120.694 120.200 -0.504 0.000 2.442 186 E HA 0.181 4.530 4.350 -0.002 0.000 0.195 186 E C 0.163 176.661 176.600 -0.170 0.000 1.030 186 E CA -0.144 56.035 56.400 -0.368 0.000 0.869 186 E CB 0.487 29.963 29.700 -0.374 0.000 0.857 186 E HN 0.472 nan 8.360 nan 0.000 0.505 187 I N 2.185 122.671 120.570 -0.140 0.000 2.301 187 I HA 0.055 4.224 4.170 -0.002 0.000 0.292 187 I C 0.058 176.122 176.117 -0.088 0.000 1.046 187 I CA -0.594 60.633 61.300 -0.122 0.000 1.282 187 I CB 1.117 39.011 38.000 -0.177 0.000 1.409 187 I HN -0.240 nan 8.210 nan 0.000 0.484 188 V N 6.912 126.785 119.914 -0.070 0.000 2.673 188 V HA 0.081 4.200 4.120 -0.002 0.000 0.303 188 V C 0.391 176.438 176.094 -0.078 0.000 1.046 188 V CA 0.211 62.484 62.300 -0.046 0.000 1.126 188 V CB 0.569 32.382 31.823 -0.018 0.000 0.934 188 V HN 0.613 nan 8.190 nan 0.000 0.487 189 R N 3.192 123.650 120.500 -0.071 0.000 2.628 189 R HA 0.585 4.924 4.340 -0.002 0.000 0.288 189 R C -0.674 175.587 176.300 -0.065 0.000 0.980 189 R CA -0.615 55.394 56.100 -0.152 0.000 0.891 189 R CB 1.473 31.693 30.300 -0.133 0.000 1.188 189 R HN 0.588 nan 8.270 nan 0.000 0.450 190 F N 0.095 120.036 119.950 -0.015 0.000 2.370 190 F HA 0.567 5.093 4.527 -0.002 0.000 0.324 190 F C 0.150 175.945 175.800 -0.009 0.000 1.116 190 F CA -1.158 56.835 58.000 -0.011 0.000 1.123 190 F CB 0.545 39.537 39.000 -0.013 0.000 1.238 190 F HN 0.209 nan 8.300 nan 0.000 0.536 191 N N 1.827 120.717 118.700 0.317 0.000 2.470 191 N HA 0.223 4.962 4.740 -0.002 0.000 0.268 191 N C -0.770 174.909 175.510 0.281 0.000 1.136 191 N CA -0.287 52.885 53.050 0.202 0.000 0.961 191 N CB 0.538 39.095 38.487 0.116 0.000 1.067 191 N HN 0.528 nan 8.380 nan 0.000 0.468 192 R N 3.041 123.659 120.500 0.197 0.000 2.215 192 R HA 0.323 4.662 4.340 -0.002 0.000 0.337 192 R C -2.031 174.324 176.300 0.091 0.000 1.010 192 R CA -1.474 54.731 56.100 0.176 0.000 0.871 192 R CB 0.417 30.806 30.300 0.148 0.000 1.134 192 R HN 0.353 nan 8.270 nan 0.000 0.477 193 P HA -0.020 nan 4.420 nan 0.000 0.264 193 P C -0.545 176.781 177.300 0.042 0.000 1.193 193 P CA 0.095 63.221 63.100 0.044 0.000 0.763 193 P CB 0.733 32.451 31.700 0.031 0.000 0.810 194 A N 3.162 126.001 122.820 0.032 0.000 2.304 194 A HA 0.327 4.646 4.320 -0.002 0.000 0.271 194 A C -0.046 177.555 177.584 0.028 0.000 1.091 194 A CA -0.584 51.470 52.037 0.027 0.000 0.812 194 A CB 0.421 19.431 19.000 0.016 0.000 1.056 194 A HN 0.403 nan 8.150 nan 0.000 0.489 195 V N 2.966 122.897 119.914 0.029 0.000 2.470 195 V HA 0.113 4.232 4.120 -0.002 0.000 0.276 195 V C 0.219 176.322 176.094 0.016 0.000 1.040 195 V CA -0.062 62.255 62.300 0.027 0.000 1.008 195 V CB 0.407 32.249 31.823 0.033 0.000 0.990 195 V HN 0.848 nan 8.190 nan 0.000 0.477 196 E N 4.561 124.770 120.200 0.014 0.000 2.266 196 E HA 0.321 4.670 4.350 -0.002 0.000 0.277 196 E C -0.453 176.150 176.600 0.006 0.000 1.018 196 E CA -0.438 55.968 56.400 0.009 0.000 0.840 196 E CB 1.489 31.195 29.700 0.010 0.000 1.082 196 E HN 0.601 nan 8.360 nan 0.000 0.395 197 Q N 1.427 121.228 119.800 0.002 0.000 2.256 197 Q HA 0.239 4.578 4.340 -0.002 0.000 0.254 197 Q C -0.745 175.255 176.000 -0.000 0.000 0.916 197 Q CA -0.254 55.548 55.803 -0.001 0.000 0.932 197 Q CB 1.087 29.821 28.738 -0.005 0.000 1.207 197 Q HN 0.285 nan 8.270 nan 0.000 0.426 198 D N 1.451 121.851 120.400 -0.000 0.000 2.468 198 D HA 0.318 4.957 4.640 -0.002 0.000 0.272 198 D C 0.586 176.886 176.300 -0.001 0.000 1.221 198 D CA 0.583 54.583 54.000 0.001 0.000 0.860 198 D CB 0.178 40.980 40.800 0.003 0.000 1.190 198 D HN 0.780 nan 8.370 nan 0.000 0.509 199 G N 2.862 111.660 108.800 -0.003 0.000 2.687 199 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.303 199 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.303 199 G C 0.889 175.786 174.900 -0.005 0.000 1.209 199 G CA 0.417 45.514 45.100 -0.004 0.000 0.968 199 G HN 0.430 nan 8.290 nan 0.000 0.549 200 E N 1.497 121.694 120.200 -0.005 0.000 2.364 200 E HA 0.427 4.776 4.350 -0.002 0.000 0.196 200 E C 1.523 178.119 176.600 -0.007 0.000 0.990 200 E CA 0.670 57.065 56.400 -0.007 0.000 0.886 200 E CB 0.348 30.044 29.700 -0.007 0.000 0.866 200 E HN 0.899 nan 8.360 nan 0.000 0.493 201 A N 1.619 124.437 122.820 -0.003 0.000 2.388 201 A HA 0.412 4.731 4.320 -0.002 0.000 0.257 201 A C -0.004 177.579 177.584 -0.001 0.000 1.095 201 A CA -0.231 51.806 52.037 -0.001 0.000 0.791 201 A CB 0.233 19.235 19.000 0.004 0.000 1.029 201 A HN 0.128 nan 8.150 nan 0.000 0.489 202 L N 2.803 124.025 121.223 -0.001 0.000 2.272 202 L HA 0.418 4.757 4.340 -0.002 0.000 0.289 202 L C -0.811 176.064 176.870 0.009 0.000 1.032 202 L CA -0.609 54.231 54.840 0.000 0.000 0.810 202 L CB 1.503 43.558 42.059 -0.007 0.000 1.205 202 L HN 0.418 nan 8.230 nan 0.000 0.422 203 V N 3.314 123.236 119.914 0.012 0.000 2.384 203 V HA 0.768 4.887 4.120 -0.002 0.000 0.287 203 V C 0.464 176.571 176.094 0.022 0.000 1.020 203 V CA -0.161 62.150 62.300 0.017 0.000 0.850 203 V CB 1.136 32.968 31.823 0.015 0.000 0.987 203 V HN 0.973 nan 8.190 nan 0.000 0.436 204 G N 3.479 112.295 108.800 0.028 0.000 3.100 204 G HA2 0.703 4.662 3.960 -0.002 0.000 0.174 204 G HA3 0.703 4.662 3.960 -0.002 0.000 0.174 204 G C -1.326 173.593 174.900 0.032 0.000 1.136 204 G CA -0.365 44.754 45.100 0.033 0.000 0.881 204 G HN 0.531 nan 8.290 nan 0.000 0.616 205 V N -0.610 119.325 119.914 0.034 0.000 3.114 205 V HA 0.512 4.631 4.120 -0.002 0.000 0.308 205 V C -0.623 175.489 176.094 0.030 0.000 1.168 205 V CA -0.651 61.666 62.300 0.028 0.000 1.015 205 V CB 2.336 34.169 31.823 0.017 0.000 1.050 205 V HN 0.519 nan 8.190 nan 0.000 0.433 206 V N 3.829 123.761 119.914 0.031 0.000 2.415 206 V HA 0.155 4.274 4.120 -0.002 0.000 0.267 206 V C 1.356 177.461 176.094 0.019 0.000 1.042 206 V CA 0.949 63.269 62.300 0.033 0.000 1.000 206 V CB 0.842 32.685 31.823 0.033 0.000 1.015 206 V HN 1.110 nan 8.190 nan 0.000 0.478 207 S N 3.599 119.314 115.700 0.026 0.000 2.458 207 S HA 0.458 4.927 4.470 -0.002 0.000 0.223 207 S C 0.665 175.264 174.600 -0.002 0.000 1.019 207 S CA 0.382 58.578 58.200 -0.006 0.000 0.937 207 S CB 0.319 63.490 63.200 -0.048 0.000 0.788 207 S HN 1.281 nan 8.310 nan 0.000 0.511 208 A N 0.586 123.420 122.820 0.023 0.000 2.594 208 A HA 0.578 4.897 4.320 -0.002 0.000 0.296 208 A C -1.262 176.213 177.584 -0.182 0.000 1.056 208 A CA -0.830 51.168 52.037 -0.065 0.000 0.693 208 A CB 0.565 19.535 19.000 -0.050 0.000 1.278 208 A HN 0.178 nan 8.150 nan 0.000 0.408 209 I N 1.821 122.210 120.570 -0.301 0.000 2.395 209 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 209 I C 0.014 175.629 176.117 -0.837 0.000 1.023 209 I CA -0.163 60.839 61.300 -0.497 0.000 1.350 209 I CB 1.148 38.884 38.000 -0.439 0.000 1.409 209 I HN 0.715 nan 8.210 nan 0.000 0.507 210 D N 6.568 126.471 120.400 -0.829 0.000 2.435 210 D HA 0.082 4.721 4.640 -0.002 0.000 0.230 210 D C 0.101 176.133 176.300 -0.446 0.000 1.215 210 D CA -0.053 53.448 54.000 -0.832 0.000 0.947 210 D CB 0.085 40.428 40.800 -0.761 0.000 1.048 210 D HN 0.254 nan 8.370 nan 0.000 0.512 211 H N 3.600 122.533 119.070 -0.229 0.000 2.562 211 H HA 0.191 4.746 4.556 -0.002 0.000 0.352 211 H C -1.419 173.640 175.328 -0.447 0.000 1.125 211 H CA -1.512 54.419 56.048 -0.196 0.000 1.379 211 H CB 0.904 30.590 29.762 -0.125 0.000 1.464 211 H HN 0.413 nan 8.280 nan 0.000 0.563 212 P HA 0.053 nan 4.420 nan 0.000 0.261 212 P C 0.438 177.580 177.300 -0.265 0.000 1.352 212 P CA 0.262 63.144 63.100 -0.363 0.000 0.891 212 P CB -0.012 31.422 31.700 -0.443 0.000 1.383 213 F N 0.218 120.199 119.950 0.051 0.000 2.387 213 F HA 0.338 4.864 4.527 -0.002 0.000 0.294 213 F C 1.919 177.551 175.800 -0.280 0.000 1.093 213 F CA 0.822 58.782 58.000 -0.067 0.000 1.420 213 F CB -1.186 37.714 39.000 -0.167 0.000 1.086 213 F HN 0.074 nan 8.300 nan 0.000 0.531 214 G N 0.830 109.390 108.800 -0.400 0.000 2.142 214 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.225 214 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.225 214 G C -0.175 174.477 174.900 -0.413 0.000 1.015 214 G CA -0.321 44.201 45.100 -0.963 0.000 0.716 214 G HN 0.277 nan 8.290 nan 0.000 0.508 215 N N -0.530 118.068 118.700 -0.169 0.000 2.444 215 N HA 0.394 5.133 4.740 -0.002 0.000 0.255 215 N C 0.251 175.718 175.510 -0.072 0.000 1.255 215 N CA 0.088 53.146 53.050 0.013 0.000 0.933 215 N CB 1.550 40.209 38.487 0.287 0.000 1.143 215 N HN 0.136 nan 8.380 nan 0.000 0.453 216 V N 1.720 121.674 119.914 0.065 0.000 2.370 216 V HA 0.261 4.380 4.120 -0.002 0.000 0.283 216 V C -0.634 175.606 176.094 0.243 0.000 1.023 216 V CA -0.774 61.550 62.300 0.040 0.000 0.857 216 V CB 0.582 32.393 31.823 -0.020 0.000 0.985 216 V HN 0.514 nan 8.190 nan 0.000 0.443 217 W N 3.151 124.410 121.300 -0.068 0.000 2.469 217 W HA 0.663 5.322 4.660 -0.002 0.000 0.320 217 W C 0.643 177.111 176.519 -0.086 0.000 1.086 217 W CA -0.915 56.380 57.345 -0.083 0.000 1.211 217 W CB 1.662 31.078 29.460 -0.073 0.000 1.298 217 W HN 0.663 nan 8.180 nan 0.000 0.525 218 T N -0.461 114.156 114.554 0.105 0.000 2.948 218 T HA 0.251 4.600 4.350 -0.002 0.000 0.285 218 T C 0.695 175.425 174.700 0.049 0.000 1.019 218 T CA -0.773 61.362 62.100 0.060 0.000 1.013 218 T CB 1.354 70.248 68.868 0.043 0.000 1.117 218 T HN 0.389 nan 8.240 nan 0.000 0.533 219 N N 0.553 119.290 118.700 0.062 0.000 2.370 219 N HA 0.072 4.811 4.740 -0.002 0.000 0.198 219 N C -0.120 175.572 175.510 0.303 0.000 1.156 219 N CA -0.280 52.843 53.050 0.121 0.000 0.839 219 N CB -0.554 37.966 38.487 0.054 0.000 0.989 219 N HN 0.704 nan 8.380 nan 0.000 0.468 220 I N 1.793 122.500 120.570 0.228 0.000 2.308 220 I HA 0.048 4.217 4.170 -0.002 0.000 0.293 220 I C 0.442 176.615 176.117 0.094 0.000 1.078 220 I CA -0.529 60.850 61.300 0.132 0.000 1.292 220 I CB -0.097 37.927 38.000 0.040 0.000 1.423 220 I HN 0.095 nan 8.210 nan 0.000 0.493 221 H N 5.979 124.964 119.070 -0.141 0.000 2.607 221 H HA 0.178 4.733 4.556 -0.002 0.000 0.367 221 H C 1.412 176.536 175.328 -0.340 0.000 1.181 221 H CA -0.273 55.478 56.048 -0.496 0.000 1.402 221 H CB 0.926 30.363 29.762 -0.542 0.000 1.474 221 H HN 0.538 nan 8.280 nan 0.000 0.596 222 R N 0.626 120.546 120.500 -0.967 0.000 2.105 222 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 222 R C 1.500 177.580 176.300 -0.366 0.000 1.135 222 R CA 1.924 57.652 56.100 -0.619 0.000 0.967 222 R CB -1.078 28.828 30.300 -0.656 0.000 0.861 222 R HN 0.712 nan 8.270 nan 0.000 0.442 223 T N -0.751 113.669 114.554 -0.224 0.000 2.788 223 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 223 T C 1.403 176.067 174.700 -0.060 0.000 1.044 223 T CA 1.418 63.491 62.100 -0.046 0.000 1.139 223 T CB -0.343 68.574 68.868 0.081 0.000 0.867 223 T HN 0.228 nan 8.240 nan 0.000 0.454 224 D N 1.463 121.835 120.400 -0.047 0.000 2.144 224 D HA 0.001 4.640 4.640 -0.002 0.000 0.199 224 D C 2.188 178.442 176.300 -0.076 0.000 0.984 224 D CA 0.845 54.817 54.000 -0.047 0.000 0.834 224 D CB -0.230 40.557 40.800 -0.022 0.000 0.955 224 D HN 0.391 nan 8.370 nan 0.000 0.465 225 L N 1.015 122.166 121.223 -0.121 0.000 2.044 225 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 225 L C 2.477 179.272 176.870 -0.126 0.000 1.075 225 L CA 1.096 55.856 54.840 -0.132 0.000 0.747 225 L CB -0.463 41.485 42.059 -0.184 0.000 0.903 225 L HN 0.107 nan 8.230 nan 0.000 0.435 226 E N 1.361 121.475 120.200 -0.142 0.000 2.427 226 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 226 E C 1.783 178.331 176.600 -0.087 0.000 1.028 226 E CA 0.824 57.150 56.400 -0.124 0.000 0.864 226 E CB -0.091 29.524 29.700 -0.142 0.000 0.813 226 E HN 0.583 nan 8.360 nan 0.000 0.514 227 K N 0.680 121.035 120.400 -0.075 0.000 2.361 227 K HA 0.208 4.527 4.320 -0.002 0.000 0.196 227 K C 1.851 178.422 176.600 -0.049 0.000 1.039 227 K CA 0.682 56.936 56.287 -0.056 0.000 1.001 227 K CB 0.288 32.760 32.500 -0.047 0.000 0.795 227 K HN 0.079 nan 8.250 nan 0.000 0.495 228 A N 0.995 123.782 122.820 -0.054 0.000 2.218 228 A HA 0.337 4.656 4.320 -0.002 0.000 0.209 228 A C 1.578 179.134 177.584 -0.046 0.000 1.168 228 A CA 0.436 52.446 52.037 -0.045 0.000 0.804 228 A CB -0.427 18.547 19.000 -0.045 0.000 0.834 228 A HN 0.593 nan 8.150 nan 0.000 0.482 229 G N -0.905 107.861 108.800 -0.056 0.000 2.176 229 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.253 229 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.253 229 G C 0.105 174.968 174.900 -0.063 0.000 0.979 229 G CA 0.194 45.261 45.100 -0.054 0.000 0.641 229 G HN 0.448 nan 8.290 nan 0.000 0.530 230 I N 1.602 122.126 120.570 -0.077 0.000 2.371 230 I HA 0.558 4.727 4.170 -0.002 0.000 0.290 230 I C 1.080 177.118 176.117 -0.131 0.000 1.028 230 I CA 0.475 61.723 61.300 -0.087 0.000 1.345 230 I CB 1.205 39.155 38.000 -0.083 0.000 1.407 230 I HN 0.216 nan 8.210 nan 0.000 0.501 231 G N 4.454 113.182 108.800 -0.120 0.000 2.798 231 G HA2 0.465 4.424 3.960 -0.002 0.000 0.286 231 G HA3 0.465 4.424 3.960 -0.002 0.000 0.286 231 G C -1.411 173.426 174.900 -0.105 0.000 1.389 231 G CA -0.600 44.393 45.100 -0.178 0.000 0.894 231 G HN 0.240 nan 8.290 nan 0.000 0.488 232 Y N 0.400 120.669 120.300 -0.052 0.000 2.802 232 Y HA 0.311 4.860 4.550 -0.002 0.000 0.333 232 Y C 1.624 177.505 175.900 -0.033 0.000 1.244 232 Y CA 1.533 59.606 58.100 -0.044 0.000 1.558 232 Y CB 0.717 39.149 38.460 -0.047 0.000 1.233 232 Y HN 1.192 nan 8.280 nan 0.000 0.547 233 G N 1.114 110.003 108.800 0.149 0.000 2.231 233 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.206 233 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.206 233 G C 0.211 175.137 174.900 0.044 0.000 0.996 233 G CA -0.378 44.766 45.100 0.073 0.000 0.645 233 G HN 0.998 nan 8.290 nan 0.000 0.498 234 A N 0.457 123.298 122.820 0.036 0.000 2.409 234 A HA 0.721 5.040 4.320 -0.002 0.000 0.262 234 A C 0.579 178.175 177.584 0.021 0.000 1.113 234 A CA 0.228 52.274 52.037 0.015 0.000 0.790 234 A CB 0.271 19.267 19.000 -0.006 0.000 1.046 234 A HN 0.564 nan 8.150 nan 0.000 0.496 235 R N 1.929 122.439 120.500 0.017 0.000 2.267 235 R HA 0.534 4.873 4.340 -0.002 0.000 0.319 235 R C -1.099 175.213 176.300 0.020 0.000 1.067 235 R CA 0.103 56.216 56.100 0.022 0.000 0.936 235 R CB 0.137 30.449 30.300 0.019 0.000 1.006 235 R HN 0.715 nan 8.270 nan 0.000 0.452 236 L N 3.547 124.787 121.223 0.029 0.000 2.370 236 L HA 0.564 4.903 4.340 -0.002 0.000 0.266 236 L C -0.279 176.617 176.870 0.043 0.000 1.002 236 L CA -0.986 53.871 54.840 0.028 0.000 0.818 236 L CB 2.192 44.264 42.059 0.022 0.000 1.325 236 L HN 0.501 nan 8.230 nan 0.000 0.418 237 R N 2.384 122.908 120.500 0.039 0.000 2.246 237 R HA 0.550 4.889 4.340 -0.002 0.000 0.332 237 R C -1.554 174.786 176.300 0.066 0.000 0.974 237 R CA -0.680 55.452 56.100 0.054 0.000 0.837 237 R CB 1.106 31.425 30.300 0.031 0.000 1.145 237 R HN 0.410 nan 8.270 nan 0.000 0.467 238 L N 4.339 125.630 121.223 0.114 0.000 2.298 238 L HA 0.484 4.823 4.340 -0.002 0.000 0.284 238 L C -1.145 175.847 176.870 0.203 0.000 1.013 238 L CA 0.067 54.984 54.840 0.128 0.000 0.824 238 L CB 1.840 43.963 42.059 0.106 0.000 1.221 238 L HN 0.608 nan 8.230 nan 0.000 0.418 239 T N 6.335 120.970 114.554 0.135 0.000 2.794 239 T HA 0.666 5.015 4.350 -0.002 0.000 0.280 239 T C -0.193 174.589 174.700 0.137 0.000 0.987 239 T CA -0.399 61.775 62.100 0.123 0.000 0.993 239 T CB 1.098 69.995 68.868 0.048 0.000 0.939 239 T HN 0.450 nan 8.240 nan 0.000 0.449 240 L N 2.174 123.503 121.223 0.177 0.000 2.342 240 L HA 0.477 4.816 4.340 -0.002 0.000 0.271 240 L C 0.649 177.583 176.870 0.107 0.000 1.008 240 L CA -0.846 54.089 54.840 0.158 0.000 0.818 240 L CB 1.413 43.613 42.059 0.236 0.000 1.296 240 L HN 0.632 nan 8.230 nan 0.000 0.427 241 D N 1.530 121.980 120.400 0.082 0.000 3.067 241 D HA -0.229 4.410 4.640 -0.002 0.000 0.216 241 D C 1.132 177.458 176.300 0.042 0.000 1.162 241 D CA 1.824 55.861 54.000 0.062 0.000 0.960 241 D CB -0.497 40.346 40.800 0.073 0.000 1.129 241 D HN 1.072 nan 8.370 nan 0.000 0.408 242 G N -2.091 106.732 108.800 0.038 0.000 2.417 242 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.233 242 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.233 242 G C 1.227 176.130 174.900 0.006 0.000 1.103 242 G CA 1.538 46.651 45.100 0.021 0.000 0.647 242 G HN 1.287 nan 8.290 nan 0.000 0.512 243 V N -0.804 119.111 119.914 0.001 0.000 2.492 243 V HA 0.505 4.624 4.120 -0.002 0.000 0.241 243 V C 1.621 177.674 176.094 -0.068 0.000 1.041 243 V CA 1.076 63.361 62.300 -0.025 0.000 1.057 243 V CB -0.479 31.334 31.823 -0.017 0.000 0.711 243 V HN 0.414 nan 8.190 nan 0.000 0.468 244 L N 4.357 125.536 121.223 -0.073 0.000 2.363 244 L HA 0.416 4.755 4.340 -0.002 0.000 0.286 244 L C -2.325 174.374 176.870 -0.284 0.000 1.106 244 L CA -1.436 53.275 54.840 -0.215 0.000 0.859 244 L CB 0.242 42.207 42.059 -0.156 0.000 1.223 244 L HN 0.251 nan 8.230 nan 0.000 0.446 245 P HA 0.509 nan 4.420 nan 0.000 0.281 245 P C -1.067 175.865 177.300 -0.613 0.000 1.264 245 P CA -0.478 62.461 63.100 -0.268 0.000 0.824 245 P CB 1.241 32.853 31.700 -0.146 0.000 1.092 246 F N -1.118 118.824 119.950 -0.014 0.000 2.608 246 F HA 0.408 4.934 4.527 -0.002 0.000 0.309 246 F C 0.200 176.002 175.800 0.003 0.000 1.103 246 F CA -0.526 57.470 58.000 -0.008 0.000 0.954 246 F CB 2.429 41.430 39.000 0.002 0.000 1.267 246 F HN 0.165 nan 8.300 nan 0.000 0.444 247 E N 1.699 122.009 120.200 0.183 0.000 2.218 247 E HA 0.819 5.168 4.350 -0.002 0.000 0.263 247 E C -1.267 175.398 176.600 0.109 0.000 0.879 247 E CA -0.844 55.624 56.400 0.112 0.000 0.762 247 E CB 2.251 31.986 29.700 0.059 0.000 1.166 247 E HN 0.698 nan 8.360 nan 0.000 0.415 248 A N 3.805 126.680 122.820 0.091 0.000 2.604 248 A HA 0.648 4.967 4.320 -0.002 0.000 0.295 248 A C -2.786 174.834 177.584 0.060 0.000 1.067 248 A CA -1.442 50.641 52.037 0.076 0.000 0.683 248 A CB 1.313 20.367 19.000 0.088 0.000 1.281 248 A HN 0.374 nan 8.150 nan 0.000 0.407 249 P HA 0.295 nan 4.420 nan 0.000 0.270 249 P C -0.519 176.820 177.300 0.065 0.000 1.223 249 P CA -0.189 62.940 63.100 0.049 0.000 0.785 249 P CB 0.566 32.290 31.700 0.041 0.000 0.923 250 L N 2.550 123.819 121.223 0.076 0.000 2.313 250 L HA 0.362 4.701 4.340 -0.002 0.000 0.282 250 L C 0.128 177.114 176.870 0.193 0.000 1.092 250 L CA 0.673 55.585 54.840 0.119 0.000 0.831 250 L CB -0.005 42.104 42.059 0.083 0.000 1.159 250 L HN 0.542 nan 8.230 nan 0.000 0.442 251 T N 1.989 116.644 114.554 0.169 0.000 2.907 251 T HA 0.569 4.918 4.350 -0.002 0.000 0.292 251 T C -2.246 172.394 174.700 -0.101 0.000 1.043 251 T CA -1.731 60.375 62.100 0.011 0.000 1.003 251 T CB 1.610 70.452 68.868 -0.042 0.000 1.084 251 T HN 0.339 nan 8.240 nan 0.000 0.483 252 P HA 0.096 nan 4.420 nan 0.000 0.218 252 P C 0.581 177.697 177.300 -0.306 0.000 1.149 252 P CA 0.950 63.722 63.100 -0.547 0.000 0.817 252 P CB 0.194 31.483 31.700 -0.686 0.000 0.785 253 T N -3.743 110.605 114.554 -0.342 0.000 2.778 253 T HA 0.392 4.741 4.350 -0.002 0.000 0.293 253 T C 0.115 174.512 174.700 -0.505 0.000 1.144 253 T CA -0.616 61.172 62.100 -0.519 0.000 1.010 253 T CB 0.132 68.800 68.868 -0.332 0.000 1.325 253 T HN -0.333 nan 8.240 nan 0.000 0.515 254 F N 1.081 120.856 119.950 -0.292 0.000 2.146 254 F HA 0.172 4.698 4.527 -0.002 0.000 0.298 254 F C 2.709 178.424 175.800 -0.143 0.000 1.096 254 F CA 1.107 58.952 58.000 -0.258 0.000 1.275 254 F CB -0.793 38.036 39.000 -0.286 0.000 1.008 254 F HN 0.611 nan 8.300 nan 0.000 0.480 255 A N -0.328 122.527 122.820 0.057 0.000 2.172 255 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 255 A C 1.592 179.171 177.584 -0.007 0.000 1.154 255 A CA 1.372 53.422 52.037 0.022 0.000 0.701 255 A CB -0.722 18.283 19.000 0.008 0.000 0.789 255 A HN 0.243 nan 8.150 nan 0.000 0.465 256 D N 0.232 120.611 120.400 -0.035 0.000 2.312 256 D HA 0.020 4.659 4.640 -0.002 0.000 0.211 256 D C 1.939 178.232 176.300 -0.011 0.000 0.964 256 D CA 1.089 55.065 54.000 -0.040 0.000 0.877 256 D CB -0.174 40.579 40.800 -0.078 0.000 0.924 256 D HN 0.461 nan 8.370 nan 0.000 0.515 257 A N 0.021 122.846 122.820 0.009 0.000 2.172 257 A HA 0.327 4.646 4.320 -0.002 0.000 0.216 257 A C 1.655 179.256 177.584 0.028 0.000 1.154 257 A CA 1.537 53.592 52.037 0.030 0.000 0.701 257 A CB -0.252 18.780 19.000 0.053 0.000 0.789 257 A HN 0.326 nan 8.150 nan 0.000 0.465 258 G N -0.671 108.140 108.800 0.018 0.000 2.848 258 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 258 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 258 G C -0.287 174.625 174.900 0.019 0.000 1.374 258 G CA -0.043 45.066 45.100 0.016 0.000 0.982 258 G HN 0.413 nan 8.290 nan 0.000 0.563 259 E N 0.972 121.186 120.200 0.023 0.000 2.408 259 E HA 0.385 4.734 4.350 -0.002 0.000 0.259 259 E C 0.931 177.547 176.600 0.027 0.000 1.110 259 E CA -0.315 56.098 56.400 0.023 0.000 0.929 259 E CB 0.438 30.153 29.700 0.025 0.000 0.971 259 E HN 0.515 nan 8.360 nan 0.000 0.438 260 I N 1.010 121.593 120.570 0.022 0.000 2.752 260 I HA -0.047 4.122 4.170 -0.002 0.000 0.289 260 I C 1.512 177.649 176.117 0.033 0.000 1.197 260 I CA 1.448 62.761 61.300 0.021 0.000 1.432 260 I CB -0.056 37.953 38.000 0.014 0.000 1.359 260 I HN 0.796 nan 8.210 nan 0.000 0.571 261 G N 3.887 112.711 108.800 0.039 0.000 2.175 261 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.244 261 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.244 261 G C 0.162 175.108 174.900 0.077 0.000 0.982 261 G CA -0.448 44.688 45.100 0.060 0.000 0.641 261 G HN 0.579 nan 8.290 nan 0.000 0.527 262 N N 0.957 119.697 118.700 0.067 0.000 2.518 262 N HA 0.421 5.160 4.740 -0.002 0.000 0.266 262 N C 0.817 176.380 175.510 0.088 0.000 1.196 262 N CA -0.430 52.666 53.050 0.076 0.000 0.947 262 N CB 0.479 39.002 38.487 0.060 0.000 1.098 262 N HN 0.154 nan 8.380 nan 0.000 0.450 263 I N 1.494 122.126 120.570 0.103 0.000 2.662 263 I HA 0.043 4.212 4.170 -0.002 0.000 0.285 263 I C 0.633 176.810 176.117 0.099 0.000 1.161 263 I CA -0.239 61.124 61.300 0.104 0.000 1.415 263 I CB -1.147 36.940 38.000 0.146 0.000 1.385 263 I HN 0.408 nan 8.210 nan 0.000 0.552 264 A N 8.354 131.245 122.820 0.119 0.000 2.318 264 A HA 0.776 5.095 4.320 -0.002 0.000 0.324 264 A C -0.341 177.374 177.584 0.217 0.000 1.170 264 A CA -0.562 51.558 52.037 0.138 0.000 0.810 264 A CB 0.876 19.940 19.000 0.106 0.000 1.198 264 A HN 0.631 nan 8.150 nan 0.000 0.484 265 I N 3.210 123.887 120.570 0.179 0.000 2.378 265 I HA 0.540 4.709 4.170 -0.002 0.000 0.291 265 I C -0.538 175.696 176.117 0.196 0.000 0.992 265 I CA -0.476 60.915 61.300 0.152 0.000 1.154 265 I CB 1.136 39.174 38.000 0.064 0.000 1.315 265 I HN 0.836 nan 8.210 nan 0.000 0.448 266 Y N 4.363 124.641 120.300 -0.035 0.000 2.705 266 Y HA 0.702 5.250 4.550 -0.002 0.000 0.332 266 Y C -1.777 174.090 175.900 -0.055 0.000 1.221 266 Y CA -1.467 56.603 58.100 -0.050 0.000 1.059 266 Y CB 1.121 39.462 38.460 -0.199 0.000 1.298 266 Y HN 0.192 nan 8.280 nan 0.000 0.459 267 L N 3.758 124.984 121.223 0.005 0.000 2.257 267 L HA 0.349 4.688 4.340 -0.002 0.000 0.290 267 L C -0.449 176.398 176.870 -0.038 0.000 1.044 267 L CA -0.770 53.981 54.840 -0.148 0.000 0.810 267 L CB 0.911 42.901 42.059 -0.116 0.000 1.193 267 L HN 0.810 nan 8.230 nan 0.000 0.425 268 N N 0.850 119.407 118.700 -0.238 0.000 2.263 268 N HA -0.054 4.685 4.740 -0.002 0.000 0.239 268 N C 0.955 176.424 175.510 -0.068 0.000 1.317 268 N CA -0.029 52.979 53.050 -0.070 0.000 0.909 268 N CB 0.325 38.505 38.487 -0.511 0.000 1.171 268 N HN 0.515 nan 8.380 nan 0.000 0.492 269 S N -1.756 113.951 115.700 0.012 0.000 2.595 269 S HA 0.008 4.477 4.470 -0.002 0.000 0.235 269 S C 0.811 175.432 174.600 0.035 0.000 0.974 269 S CA 0.021 58.255 58.200 0.057 0.000 0.942 269 S CB -0.292 62.995 63.200 0.145 0.000 0.766 269 S HN 0.511 nan 8.310 nan 0.000 0.536 270 R N 0.460 120.914 120.500 -0.077 0.000 2.397 270 R HA 0.347 4.686 4.340 -0.002 0.000 0.241 270 R C 1.439 177.793 176.300 0.089 0.000 0.914 270 R CA 0.450 56.569 56.100 0.031 0.000 1.071 270 R CB -0.673 29.603 30.300 -0.040 0.000 1.116 270 R HN 0.586 nan 8.270 nan 0.000 0.524 271 G N 0.816 109.567 108.800 -0.082 0.000 2.140 271 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.211 271 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.211 271 G C -0.638 173.899 174.900 -0.606 0.000 1.013 271 G CA -0.302 44.607 45.100 -0.318 0.000 0.705 271 G HN 0.280 nan 8.290 nan 0.000 0.508 272 Y N -1.328 118.761 120.300 -0.352 0.000 2.446 272 Y HA 0.628 5.177 4.550 -0.002 0.000 0.345 272 Y C 0.515 176.187 175.900 -0.379 0.000 0.984 272 Y CA -1.224 56.683 58.100 -0.321 0.000 1.058 272 Y CB 1.704 39.996 38.460 -0.280 0.000 1.220 272 Y HN 0.250 nan 8.280 nan 0.000 0.455 273 L N 2.774 123.904 121.223 -0.155 0.000 2.540 273 L HA 0.268 4.607 4.340 -0.002 0.000 0.276 273 L C -0.435 176.281 176.870 -0.256 0.000 1.212 273 L CA 1.084 55.797 54.840 -0.213 0.000 0.893 273 L CB -0.162 41.818 42.059 -0.131 0.000 1.138 273 L HN 0.624 nan 8.230 nan 0.000 0.491 274 S N 5.253 120.669 115.700 -0.474 0.000 2.651 274 S HA 0.707 5.176 4.470 -0.002 0.000 0.279 274 S C -1.085 173.264 174.600 -0.419 0.000 1.148 274 S CA -0.621 57.274 58.200 -0.508 0.000 0.837 274 S CB 1.760 64.430 63.200 -0.884 0.000 1.138 274 S HN 0.710 nan 8.310 nan 0.000 0.478 275 I N 0.861 121.379 120.570 -0.087 0.000 2.656 275 I HA 0.796 4.965 4.170 -0.002 0.000 0.292 275 I C -1.049 175.196 176.117 0.214 0.000 1.144 275 I CA -0.378 60.957 61.300 0.058 0.000 1.038 275 I CB 1.439 39.354 38.000 -0.142 0.000 1.244 275 I HN 0.877 nan 8.210 nan 0.000 0.420 276 A N 6.748 129.743 122.820 0.293 0.000 2.567 276 A HA 0.817 5.136 4.320 -0.002 0.000 0.289 276 A C -1.314 176.345 177.584 0.124 0.000 1.177 276 A CA -0.826 51.355 52.037 0.239 0.000 0.694 276 A CB 1.705 20.968 19.000 0.438 0.000 1.292 276 A HN 0.717 nan 8.150 nan 0.000 0.425 277 R N 0.324 120.871 120.500 0.079 0.000 2.604 277 R HA 0.373 4.712 4.340 -0.002 0.000 0.287 277 R C -0.655 175.670 176.300 0.041 0.000 0.970 277 R CA -0.898 55.244 56.100 0.070 0.000 0.946 277 R CB 1.042 31.383 30.300 0.068 0.000 1.127 277 R HN 0.707 nan 8.270 nan 0.000 0.473 278 N N 1.594 120.327 118.700 0.054 0.000 2.416 278 N HA 0.007 4.746 4.740 -0.002 0.000 0.271 278 N C -0.048 175.444 175.510 -0.029 0.000 1.245 278 N CA 0.906 53.972 53.050 0.028 0.000 0.940 278 N CB 0.391 38.905 38.487 0.046 0.000 1.175 278 N HN 0.767 nan 8.380 nan 0.000 0.483 279 A N 1.679 124.431 122.820 -0.114 0.000 2.783 279 A HA 0.001 4.320 4.320 -0.002 0.000 0.292 279 A C 0.315 177.871 177.584 -0.047 0.000 1.495 279 A CA 1.346 53.320 52.037 -0.105 0.000 0.787 279 A CB -1.969 16.991 19.000 -0.067 0.000 1.017 279 A HN 1.130 nan 8.150 nan 0.000 0.516 280 A N -1.061 121.736 122.820 -0.039 0.000 2.569 280 A HA 0.883 5.202 4.320 -0.002 0.000 0.290 280 A C 0.086 177.664 177.584 -0.011 0.000 1.136 280 A CA 0.427 52.464 52.037 -0.001 0.000 0.710 280 A CB 0.795 19.812 19.000 0.028 0.000 1.303 280 A HN 1.699 nan 8.150 nan 0.000 0.413 281 S N -0.379 115.323 115.700 0.004 0.000 2.499 281 S HA 0.434 4.903 4.470 -0.002 0.000 0.279 281 S C 0.574 175.152 174.600 -0.036 0.000 1.219 281 S CA -0.491 57.677 58.200 -0.054 0.000 1.062 281 S CB 0.696 63.878 63.200 -0.030 0.000 0.978 281 S HN 1.021 nan 8.310 nan 0.000 0.489 282 L N 6.354 127.536 121.223 -0.068 0.000 2.121 282 L HA 0.401 4.740 4.340 -0.002 0.000 0.200 282 L C 2.457 179.364 176.870 0.060 0.000 1.077 282 L CA 2.120 56.992 54.840 0.053 0.000 0.766 282 L CB -1.410 40.643 42.059 -0.009 0.000 0.931 282 L HN 0.826 nan 8.230 nan 0.000 0.452 283 A N -0.763 121.969 122.820 -0.146 0.000 1.865 283 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 283 A C 2.155 179.710 177.584 -0.049 0.000 1.191 283 A CA 2.218 54.177 52.037 -0.129 0.000 0.623 283 A CB -1.200 17.609 19.000 -0.317 0.000 0.826 283 A HN 0.557 nan 8.150 nan 0.000 0.444 284 Y N 0.028 120.279 120.300 -0.081 0.000 2.145 284 Y HA -0.049 4.500 4.550 -0.002 0.000 0.286 284 Y C -0.050 175.679 175.900 -0.285 0.000 1.145 284 Y CA 1.137 59.116 58.100 -0.201 0.000 1.148 284 Y CB -2.150 36.217 38.460 -0.154 0.000 0.981 284 Y HN 0.324 nan 8.280 nan 0.000 0.507 285 P HA -0.126 nan 4.420 nan 0.000 0.219 285 P C 0.560 177.640 177.300 -0.366 0.000 1.150 285 P CA 1.665 64.539 63.100 -0.377 0.000 0.814 285 P CB -0.167 31.089 31.700 -0.740 0.000 0.787 286 Y N -3.561 116.864 120.300 0.208 0.000 2.467 286 Y HA 0.238 4.787 4.550 -0.002 0.000 0.250 286 Y C 0.295 176.370 175.900 0.292 0.000 1.155 286 Y CA -0.540 57.698 58.100 0.229 0.000 1.249 286 Y CB -1.331 37.237 38.460 0.180 0.000 1.146 286 Y HN -0.020 nan 8.280 nan 0.000 0.524 287 H N -0.503 118.659 119.070 0.154 0.000 2.692 287 H HA -0.160 4.395 4.556 -0.002 0.000 0.316 287 H C -0.489 174.924 175.328 0.142 0.000 1.176 287 H CA -0.025 56.106 56.048 0.137 0.000 1.142 287 H CB -2.008 27.813 29.762 0.099 0.000 1.475 287 H HN 0.271 nan 8.280 nan 0.000 0.423 288 L N 0.327 121.675 121.223 0.209 0.000 2.397 288 L HA 0.283 4.622 4.340 -0.002 0.000 0.271 288 L C 0.766 177.698 176.870 0.102 0.000 1.148 288 L CA 0.138 55.070 54.840 0.154 0.000 0.825 288 L CB 0.656 42.797 42.059 0.137 0.000 1.117 288 L HN 0.088 nan 8.230 nan 0.000 0.456 289 K N 2.008 122.460 120.400 0.087 0.000 2.443 289 K HA 0.299 4.618 4.320 -0.002 0.000 0.251 289 K C -0.823 175.800 176.600 0.039 0.000 0.972 289 K CA -0.877 55.450 56.287 0.068 0.000 0.833 289 K CB 2.086 34.634 32.500 0.080 0.000 1.317 289 K HN 0.521 nan 8.250 nan 0.000 0.441 290 E N -0.097 120.118 120.200 0.023 0.000 2.442 290 E HA 0.136 4.485 4.350 -0.002 0.000 0.262 290 E C 0.553 177.162 176.600 0.015 0.000 1.004 290 E CA 1.323 57.728 56.400 0.008 0.000 0.928 290 E CB 0.168 29.865 29.700 -0.004 0.000 0.937 290 E HN 0.737 nan 8.360 nan 0.000 0.446 291 G N 3.591 112.397 108.800 0.010 0.000 2.234 291 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.235 291 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.235 291 G C 0.360 175.273 174.900 0.022 0.000 0.997 291 G CA 0.168 45.274 45.100 0.011 0.000 0.623 291 G HN 0.528 nan 8.290 nan 0.000 0.514 292 M N 2.373 121.993 119.600 0.033 0.000 2.248 292 M HA 0.387 4.866 4.480 -0.002 0.000 0.337 292 M C 1.395 177.719 176.300 0.040 0.000 1.121 292 M CA 0.535 55.861 55.300 0.043 0.000 1.155 292 M CB 0.744 33.380 32.600 0.059 0.000 1.514 292 M HN 0.554 nan 8.290 nan 0.000 0.452 293 S N 1.610 117.335 115.700 0.041 0.000 2.593 293 S HA 0.671 5.140 4.470 -0.002 0.000 0.269 293 S C -0.376 174.253 174.600 0.048 0.000 1.334 293 S CA -0.948 57.276 58.200 0.038 0.000 1.015 293 S CB 1.108 64.328 63.200 0.033 0.000 0.912 293 S HN 0.781 nan 8.310 nan 0.000 0.541 294 A N 1.742 124.589 122.820 0.044 0.000 2.402 294 A HA 0.693 5.012 4.320 -0.002 0.000 0.291 294 A C -0.351 177.257 177.584 0.041 0.000 1.051 294 A CA -0.822 51.245 52.037 0.049 0.000 0.716 294 A CB 1.125 20.151 19.000 0.044 0.000 1.223 294 A HN 0.891 nan 8.150 nan 0.000 0.425 295 R N 2.048 122.574 120.500 0.045 0.000 2.534 295 R HA 0.761 5.100 4.340 -0.002 0.000 0.301 295 R C -1.975 174.346 176.300 0.034 0.000 0.961 295 R CA -0.386 55.734 56.100 0.034 0.000 0.871 295 R CB 1.939 32.257 30.300 0.030 0.000 1.170 295 R HN 0.650 nan 8.270 nan 0.000 0.446 296 V N 4.085 124.011 119.914 0.021 0.000 2.841 296 V HA 0.563 4.682 4.120 -0.002 0.000 0.310 296 V C -1.736 174.361 176.094 0.006 0.000 1.090 296 V CA -0.286 62.024 62.300 0.015 0.000 0.930 296 V CB 2.217 34.042 31.823 0.004 0.000 1.014 296 V HN 1.026 nan 8.190 nan 0.000 0.425 297 E N 4.834 125.038 120.200 0.006 0.000 2.380 297 E HA 0.751 5.100 4.350 -0.002 0.000 0.281 297 E C -0.952 175.648 176.600 0.001 0.000 0.999 297 E CA -0.776 55.624 56.400 0.000 0.000 0.800 297 E CB 1.839 31.540 29.700 0.003 0.000 1.228 297 E HN 0.916 nan 8.360 nan 0.000 0.436 298 A N 0.000 122.817 122.820 -0.005 0.000 2.254 298 A HA 0.000 4.319 4.320 -0.002 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 -0.009 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486