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 1q7y_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 Q N 0.948 120.712 119.800 -0.060 0.000 2.215 2 Q HA 0.852 5.192 4.340 -0.000 0.000 0.256 2 Q C -1.123 174.822 176.000 -0.091 0.000 0.972 2 Q CA -0.681 55.081 55.803 -0.068 0.000 0.889 2 Q CB 1.762 30.470 28.738 -0.051 0.000 1.281 2 Q HN 0.636 nan 8.270 nan 0.000 0.456 3 A N 0.989 123.750 122.820 -0.099 0.000 2.357 3 A HA 0.560 4.880 4.320 -0.000 0.000 0.295 3 A C -0.788 176.748 177.584 -0.079 0.000 1.121 3 A CA -0.828 51.143 52.037 -0.111 0.000 0.742 3 A CB 0.909 19.807 19.000 -0.171 0.000 1.181 3 A HN 0.623 nan 8.150 nan 0.000 0.454 4 T N 4.053 118.582 114.554 -0.043 0.000 2.743 4 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 4 T C 0.478 175.137 174.700 -0.067 0.000 0.908 4 T CA 0.484 62.530 62.100 -0.090 0.000 1.092 4 T CB -0.682 68.142 68.868 -0.073 0.000 0.882 4 T HN 0.451 nan 8.240 nan 0.000 0.531 5 I N 3.417 123.913 120.570 -0.124 0.000 2.634 5 I HA 0.235 4.404 4.170 -0.000 0.000 0.284 5 I C -0.291 175.739 176.117 -0.145 0.000 1.124 5 I CA -0.372 60.902 61.300 -0.044 0.000 1.417 5 I CB 0.453 38.423 38.000 -0.050 0.000 1.396 5 I HN 0.510 nan 8.210 nan 0.000 0.571 6 Y N 3.216 123.507 120.300 -0.015 0.000 2.485 6 Y HA 0.273 4.823 4.550 -0.000 0.000 0.345 6 Y C 0.129 176.041 175.900 0.021 0.000 0.998 6 Y CA -1.119 56.982 58.100 0.001 0.000 1.059 6 Y CB 1.247 39.707 38.460 0.001 0.000 1.234 6 Y HN 0.542 nan 8.280 nan 0.000 0.461 7 D N 1.428 121.924 120.400 0.160 0.000 2.388 7 D HA 0.126 4.766 4.640 -0.000 0.000 0.254 7 D C 0.611 176.998 176.300 0.144 0.000 1.111 7 D CA -0.476 53.594 54.000 0.117 0.000 0.993 7 D CB 1.235 42.073 40.800 0.064 0.000 1.118 7 D HN 0.609 nan 8.370 nan 0.000 0.502 8 L N -0.140 121.156 121.223 0.121 0.000 2.642 8 L HA -0.100 4.240 4.340 -0.000 0.000 0.236 8 L C 0.829 177.760 176.870 0.101 0.000 1.169 8 L CA 0.775 55.689 54.840 0.124 0.000 0.851 8 L CB -0.506 41.613 42.059 0.100 0.000 0.968 8 L HN 0.323 nan 8.230 nan 0.000 0.453 9 D N -0.150 120.309 120.400 0.098 0.000 2.388 9 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 9 D C 1.604 177.965 176.300 0.102 0.000 1.035 9 D CA 1.074 55.123 54.000 0.081 0.000 0.875 9 D CB 1.081 41.918 40.800 0.062 0.000 0.984 9 D HN 0.337 nan 8.370 nan 0.000 0.508 10 G N 1.397 110.291 108.800 0.156 0.000 2.148 10 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 10 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 10 G C -0.112 174.985 174.900 0.328 0.000 0.993 10 G CA -0.548 44.685 45.100 0.221 0.000 0.661 10 G HN 0.107 nan 8.290 nan 0.000 0.518 11 N N 1.959 120.784 118.700 0.207 0.000 2.421 11 N HA 0.487 5.227 4.740 -0.000 0.000 0.285 11 N C 0.748 176.220 175.510 -0.064 0.000 1.027 11 N CA 0.443 53.552 53.050 0.098 0.000 0.918 11 N CB 1.393 39.908 38.487 0.048 0.000 1.152 11 N HN 0.547 nan 8.380 nan 0.000 0.485 12 T N -1.286 113.129 114.554 -0.232 0.000 2.923 12 T HA -0.095 4.255 4.350 -0.000 0.000 0.320 12 T C 0.198 174.747 174.700 -0.252 0.000 1.074 12 T CA 0.042 61.865 62.100 -0.461 0.000 1.131 12 T CB 0.698 69.375 68.868 -0.318 0.000 1.058 12 T HN 0.526 nan 8.240 nan 0.000 0.535 13 D N 1.450 121.697 120.400 -0.255 0.000 3.220 13 D HA 0.371 5.011 4.640 -0.000 0.000 0.309 13 D C 0.692 176.924 176.300 -0.114 0.000 1.276 13 D CA 0.469 54.390 54.000 -0.131 0.000 0.736 13 D CB -0.076 40.678 40.800 -0.076 0.000 1.304 13 D HN 1.242 nan 8.370 nan 0.000 0.582 14 G N 1.784 110.511 108.800 -0.121 0.000 2.545 14 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.216 14 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.216 14 G C -0.807 174.027 174.900 -0.109 0.000 1.314 14 G CA -0.015 45.029 45.100 -0.093 0.000 0.906 14 G HN 0.577 nan 8.290 nan 0.000 0.563 15 E N -2.490 117.661 120.200 -0.082 0.000 2.472 15 E HA 0.520 4.870 4.350 -0.000 0.000 0.290 15 E C -1.118 175.442 176.600 -0.066 0.000 1.059 15 E CA -1.019 55.331 56.400 -0.082 0.000 0.861 15 E CB 1.101 30.750 29.700 -0.085 0.000 1.213 15 E HN 1.034 nan 8.360 nan 0.000 0.425 16 V N 1.100 120.971 119.914 -0.072 0.000 3.093 16 V HA 0.368 4.488 4.120 -0.000 0.000 0.320 16 V C -0.256 175.790 176.094 -0.081 0.000 1.093 16 V CA -0.856 61.403 62.300 -0.069 0.000 1.016 16 V CB 1.700 33.480 31.823 -0.071 0.000 1.096 16 V HN 0.723 nan 8.190 nan 0.000 0.452 17 D N 1.702 122.060 120.400 -0.071 0.000 2.308 17 D HA 0.279 4.919 4.640 -0.000 0.000 0.251 17 D C -0.325 175.911 176.300 -0.108 0.000 1.127 17 D CA -0.269 53.688 54.000 -0.073 0.000 0.876 17 D CB 1.788 42.560 40.800 -0.046 0.000 1.176 17 D HN 0.249 nan 8.370 nan 0.000 0.446 18 L N 5.371 126.513 121.223 -0.135 0.000 2.433 18 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 18 L C -2.044 174.768 176.870 -0.096 0.000 1.128 18 L CA -1.232 53.475 54.840 -0.222 0.000 0.875 18 L CB 0.144 42.056 42.059 -0.244 0.000 1.171 18 L HN 0.157 nan 8.230 nan 0.000 0.463 19 P HA -0.008 nan 4.420 nan 0.000 0.267 19 P C -0.056 177.339 177.300 0.159 0.000 1.201 19 P CA -0.119 63.030 63.100 0.081 0.000 0.775 19 P CB 0.702 32.476 31.700 0.123 0.000 0.854 20 D N 0.963 121.415 120.400 0.087 0.000 2.149 20 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 20 D C 1.826 178.163 176.300 0.061 0.000 1.001 20 D CA 1.785 55.824 54.000 0.064 0.000 0.849 20 D CB -0.790 40.027 40.800 0.030 0.000 0.939 20 D HN 0.298 nan 8.370 nan 0.000 0.449 21 V N -1.035 118.897 119.914 0.030 0.000 2.380 21 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 21 V C 1.997 177.991 176.094 -0.166 0.000 1.063 21 V CA 1.418 63.662 62.300 -0.093 0.000 1.055 21 V CB -1.388 30.320 31.823 -0.192 0.000 0.657 21 V HN -0.001 nan 8.190 nan 0.000 0.455 22 F N 1.148 121.068 119.950 -0.049 0.000 2.773 22 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 22 F C 2.066 177.844 175.800 -0.035 0.000 1.204 22 F CA 1.159 59.128 58.000 -0.052 0.000 1.454 22 F CB -0.549 38.396 39.000 -0.091 0.000 1.117 22 F HN 0.310 nan 8.300 nan 0.000 0.590 23 E N -1.407 118.839 120.200 0.076 0.000 2.583 23 E HA 0.085 4.435 4.350 -0.000 0.000 0.213 23 E C 0.406 177.011 176.600 0.009 0.000 0.989 23 E CA -0.052 56.377 56.400 0.048 0.000 0.991 23 E CB 0.485 30.212 29.700 0.045 0.000 1.040 23 E HN 0.045 nan 8.360 nan 0.000 0.481 24 T N 3.751 118.290 114.554 -0.024 0.000 2.930 24 T HA 0.090 4.440 4.350 -0.000 0.000 0.306 24 T C -2.320 172.368 174.700 -0.020 0.000 1.045 24 T CA -0.988 61.092 62.100 -0.033 0.000 1.134 24 T CB 0.643 69.473 68.868 -0.064 0.000 0.961 24 T HN 0.013 nan 8.240 nan 0.000 0.545 25 P HA 0.112 nan 4.420 nan 0.000 0.270 25 P C -0.287 177.009 177.300 -0.008 0.000 1.242 25 P CA -0.284 62.813 63.100 -0.005 0.000 0.768 25 P CB 0.204 31.902 31.700 -0.003 0.000 0.820 26 V N 5.606 125.519 119.914 -0.001 0.000 2.441 26 V HA -0.096 4.024 4.120 -0.000 0.000 0.279 26 V C 1.354 177.448 176.094 -0.000 0.000 0.990 26 V CA 0.810 63.109 62.300 -0.001 0.000 1.116 26 V CB -1.021 30.808 31.823 0.010 0.000 0.977 26 V HN 0.478 nan 8.190 nan 0.000 0.470 27 R N 4.075 124.572 120.500 -0.005 0.000 2.575 27 R HA 0.247 4.587 4.340 -0.000 0.000 0.281 27 R C 1.474 177.774 176.300 -0.001 0.000 1.272 27 R CA 0.423 56.521 56.100 -0.003 0.000 1.417 27 R CB 0.464 30.760 30.300 -0.007 0.000 1.121 27 R HN 0.801 nan 8.270 nan 0.000 0.583 28 S N 1.400 117.102 115.700 0.003 0.000 2.419 28 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 28 S C 1.322 175.924 174.600 0.003 0.000 1.019 28 S CA 1.374 59.577 58.200 0.005 0.000 0.982 28 S CB -0.250 62.956 63.200 0.009 0.000 0.789 28 S HN 0.729 nan 8.310 nan 0.000 0.490 29 D N 2.299 122.700 120.400 0.002 0.000 2.097 29 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 29 D C 2.117 178.417 176.300 -0.000 0.000 0.989 29 D CA 1.083 55.084 54.000 0.001 0.000 0.827 29 D CB -0.601 40.200 40.800 0.001 0.000 0.966 29 D HN 0.480 nan 8.370 nan 0.000 0.456 30 L N 0.285 121.506 121.223 -0.002 0.000 2.056 30 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 30 L C 2.939 179.807 176.870 -0.004 0.000 1.078 30 L CA 0.571 55.409 54.840 -0.004 0.000 0.749 30 L CB -0.390 41.665 42.059 -0.006 0.000 0.901 30 L HN -0.044 nan 8.230 nan 0.000 0.433 31 I N 0.225 120.792 120.570 -0.004 0.000 2.118 31 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 31 I C 2.700 178.817 176.117 0.000 0.000 1.070 31 I CA 1.680 62.978 61.300 -0.003 0.000 1.327 31 I CB -1.072 36.927 38.000 -0.001 0.000 1.034 31 I HN 0.303 nan 8.210 nan 0.000 0.405 32 G N 0.740 109.541 108.800 0.002 0.000 2.529 32 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.219 32 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.219 32 G C 1.668 176.570 174.900 0.003 0.000 1.177 32 G CA 1.426 46.528 45.100 0.003 0.000 0.773 32 G HN 0.342 nan 8.290 nan 0.000 0.573 33 K N 0.501 120.901 120.400 0.001 0.000 2.044 33 K HA -0.080 4.239 4.320 -0.000 0.000 0.210 33 K C 2.873 179.474 176.600 0.001 0.000 1.049 33 K CA 1.541 57.829 56.287 0.001 0.000 0.927 33 K CB -0.395 32.105 32.500 -0.000 0.000 0.713 33 K HN 0.254 nan 8.250 nan 0.000 0.443 34 A N 0.478 123.298 122.820 0.000 0.000 1.865 34 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 34 A C 2.283 179.868 177.584 0.002 0.000 1.191 34 A CA 1.967 54.004 52.037 0.000 0.000 0.623 34 A CB -0.877 18.121 19.000 -0.003 0.000 0.826 34 A HN 0.188 nan 8.150 nan 0.000 0.444 35 V N -0.219 119.697 119.914 0.003 0.000 2.332 35 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 35 V C 2.638 178.736 176.094 0.006 0.000 1.055 35 V CA 2.355 64.658 62.300 0.005 0.000 1.038 35 V CB -0.827 30.999 31.823 0.006 0.000 0.651 35 V HN 0.553 nan 8.190 nan 0.000 0.450 36 R N -0.346 120.157 120.500 0.006 0.000 2.096 36 R HA -0.226 4.114 4.340 -0.000 0.000 0.240 36 R C 2.384 178.689 176.300 0.008 0.000 1.139 36 R CA 1.836 57.940 56.100 0.007 0.000 0.952 36 R CB -0.543 29.761 30.300 0.006 0.000 0.854 36 R HN 0.558 nan 8.270 nan 0.000 0.436 37 A N 0.520 123.344 122.820 0.006 0.000 1.855 37 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 37 A C 2.335 179.924 177.584 0.008 0.000 1.191 37 A CA 1.677 53.718 52.037 0.007 0.000 0.613 37 A CB -0.883 18.120 19.000 0.005 0.000 0.829 37 A HN 0.472 nan 8.150 nan 0.000 0.442 38 A N -0.810 122.015 122.820 0.007 0.000 1.917 38 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 38 A C 2.142 179.733 177.584 0.011 0.000 1.182 38 A CA 1.959 54.001 52.037 0.008 0.000 0.633 38 A CB -0.694 18.310 19.000 0.007 0.000 0.819 38 A HN 0.667 nan 8.150 nan 0.000 0.448 39 Q N -1.232 118.575 119.800 0.011 0.000 2.170 39 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 39 Q C 2.380 178.390 176.000 0.016 0.000 0.976 39 Q CA 1.241 57.052 55.803 0.013 0.000 0.858 39 Q CB -0.275 28.470 28.738 0.011 0.000 0.907 39 Q HN 0.729 nan 8.270 nan 0.000 0.433 40 A N 1.017 123.847 122.820 0.016 0.000 1.878 40 A HA -0.114 4.206 4.320 -0.000 0.000 0.213 40 A C 1.683 179.280 177.584 0.022 0.000 1.192 40 A CA 0.842 52.892 52.037 0.021 0.000 0.619 40 A CB -0.344 18.667 19.000 0.018 0.000 0.837 40 A HN 0.273 nan 8.150 nan 0.000 0.446 41 N N 0.438 119.149 118.700 0.017 0.000 2.334 41 N HA -0.193 4.547 4.740 -0.000 0.000 0.187 41 N C 1.551 177.073 175.510 0.019 0.000 1.016 41 N CA 1.627 54.686 53.050 0.016 0.000 0.879 41 N CB -0.327 38.167 38.487 0.012 0.000 0.965 41 N HN 0.787 nan 8.380 nan 0.000 0.438 42 R N -0.226 120.285 120.500 0.020 0.000 2.334 42 R HA 0.225 4.565 4.340 -0.000 0.000 0.216 42 R C -0.055 176.261 176.300 0.026 0.000 0.905 42 R CA -0.162 55.950 56.100 0.021 0.000 1.064 42 R CB 0.189 30.499 30.300 0.017 0.000 1.046 42 R HN -0.237 nan 8.270 nan 0.000 0.508 43 K N 2.173 122.593 120.400 0.033 0.000 2.298 43 K HA 0.119 4.439 4.320 -0.000 0.000 0.280 43 K C -0.474 176.164 176.600 0.062 0.000 1.032 43 K CA 0.011 56.326 56.287 0.047 0.000 0.958 43 K CB 1.080 33.615 32.500 0.059 0.000 0.978 43 K HN 0.206 nan 8.250 nan 0.000 0.472 44 Q N 1.474 121.318 119.800 0.074 0.000 2.259 44 Q HA 0.137 4.477 4.340 -0.000 0.000 0.249 44 Q C -0.652 175.442 176.000 0.156 0.000 0.914 44 Q CA -0.627 55.228 55.803 0.088 0.000 0.904 44 Q CB 0.965 29.744 28.738 0.070 0.000 1.213 44 Q HN 0.437 nan 8.270 nan 0.000 0.428 45 D N 1.904 122.371 120.400 0.111 0.000 2.425 45 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 45 D C -0.933 175.458 176.300 0.151 0.000 1.147 45 D CA 0.585 54.636 54.000 0.085 0.000 0.879 45 D CB 0.318 41.127 40.800 0.016 0.000 1.179 45 D HN 0.328 nan 8.370 nan 0.000 0.456 46 Y N -0.727 119.574 120.300 0.002 0.000 2.615 46 Y HA 0.781 5.331 4.550 -0.000 0.000 0.341 46 Y C -0.233 175.668 175.900 0.002 0.000 1.089 46 Y CA -1.263 56.839 58.100 0.003 0.000 1.049 46 Y CB 1.647 40.109 38.460 0.004 0.000 1.296 46 Y HN 0.412 nan 8.280 nan 0.000 0.470 47 G N 0.429 109.244 108.800 0.024 0.000 2.556 47 G HA2 0.454 4.414 3.960 -0.000 0.000 0.294 47 G HA3 0.454 4.414 3.960 -0.000 0.000 0.294 47 G C -1.495 173.431 174.900 0.043 0.000 1.516 47 G CA -0.594 44.472 45.100 -0.057 0.000 0.824 47 G HN 1.118 nan 8.290 nan 0.000 0.535 48 S N 0.560 116.281 115.700 0.035 0.000 2.593 48 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 48 S C 0.216 174.823 174.600 0.012 0.000 1.334 48 S CA -0.394 57.828 58.200 0.038 0.000 1.015 48 S CB 1.489 64.708 63.200 0.031 0.000 0.912 48 S HN 0.717 nan 8.310 nan 0.000 0.541 49 D N 1.113 121.526 120.400 0.023 0.000 2.531 49 D HA -0.041 4.598 4.640 -0.000 0.000 0.239 49 D C 1.243 177.532 176.300 -0.020 0.000 1.144 49 D CA 0.167 54.181 54.000 0.023 0.000 0.869 49 D CB 0.535 41.366 40.800 0.052 0.000 1.160 49 D HN 0.593 nan 8.370 nan 0.000 0.484 50 E N 3.482 123.641 120.200 -0.069 0.000 2.086 50 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 50 E C 1.505 177.896 176.600 -0.348 0.000 1.012 50 E CA 1.494 57.758 56.400 -0.227 0.000 0.812 50 E CB -0.323 29.185 29.700 -0.320 0.000 0.743 50 E HN 0.721 nan 8.360 nan 0.000 0.453 51 Y N 0.538 120.836 120.300 -0.002 0.000 2.511 51 Y HA 0.226 4.776 4.550 -0.000 0.000 0.279 51 Y C 1.095 176.993 175.900 -0.003 0.000 1.157 51 Y CA -0.081 58.017 58.100 -0.004 0.000 1.300 51 Y CB 0.134 38.593 38.460 -0.003 0.000 1.052 51 Y HN -0.117 nan 8.280 nan 0.000 0.529 52 A N 0.712 123.586 122.820 0.091 0.000 2.573 52 A HA 0.302 4.622 4.320 -0.000 0.000 0.250 52 A C 1.642 179.255 177.584 0.048 0.000 1.049 52 A CA 1.198 53.274 52.037 0.064 0.000 0.767 52 A CB -0.979 18.043 19.000 0.037 0.000 0.965 52 A HN 0.871 nan 8.150 nan 0.000 0.514 53 G N 1.322 110.152 108.800 0.050 0.000 2.317 53 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.227 53 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.227 53 G C 0.743 175.670 174.900 0.045 0.000 1.042 53 G CA 0.421 45.543 45.100 0.036 0.000 0.623 53 G HN 0.997 nan 8.290 nan 0.000 0.509 54 L N 0.491 121.760 121.223 0.076 0.000 2.591 54 L HA 0.313 4.653 4.340 -0.000 0.000 0.228 54 L C 1.730 178.653 176.870 0.088 0.000 1.133 54 L CA -0.064 54.833 54.840 0.094 0.000 0.880 54 L CB 0.063 42.213 42.059 0.151 0.000 1.033 54 L HN 0.080 nan 8.230 nan 0.000 0.450 55 R N 0.914 121.455 120.500 0.068 0.000 4.154 55 R HA 0.131 4.471 4.340 -0.000 0.000 0.186 55 R C -0.044 176.260 176.300 0.005 0.000 1.750 55 R CA 0.136 56.249 56.100 0.021 0.000 1.431 55 R CB -0.170 30.140 30.300 0.015 0.000 1.383 55 R HN 0.053 nan 8.270 nan 0.000 0.788 56 T N -0.823 113.733 114.554 0.004 0.000 2.827 56 T HA 0.285 4.634 4.350 -0.000 0.000 0.328 56 T C -2.527 172.165 174.700 -0.012 0.000 1.598 56 T CA -1.131 60.966 62.100 -0.005 0.000 1.043 56 T CB 1.716 70.585 68.868 0.002 0.000 1.447 56 T HN 0.164 nan 8.240 nan 0.000 0.491 57 P HA 0.453 nan 4.420 nan 0.000 0.269 57 P C 0.174 177.444 177.300 -0.050 0.000 1.478 57 P CA -0.177 62.902 63.100 -0.034 0.000 1.045 57 P CB -0.144 31.534 31.700 -0.037 0.000 1.512 58 A N 0.848 123.643 122.820 -0.040 0.000 2.565 58 A HA 0.100 4.420 4.320 -0.000 0.000 0.237 58 A C 0.304 177.840 177.584 -0.080 0.000 1.053 58 A CA 0.645 52.650 52.037 -0.054 0.000 0.755 58 A CB -0.018 18.969 19.000 -0.021 0.000 0.980 58 A HN 0.280 nan 8.150 nan 0.000 0.506 59 E N 0.582 120.696 120.200 -0.144 0.000 2.416 59 E HA 0.452 4.802 4.350 -0.000 0.000 0.273 59 E C -0.963 175.503 176.600 -0.224 0.000 0.935 59 E CA -0.750 55.544 56.400 -0.177 0.000 0.784 59 E CB 2.035 31.600 29.700 -0.224 0.000 1.301 59 E HN 0.589 nan 8.360 nan 0.000 0.454 60 S N 0.760 116.369 115.700 -0.152 0.000 2.499 60 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 60 S C 0.199 174.736 174.600 -0.105 0.000 1.219 60 S CA -0.481 57.680 58.200 -0.065 0.000 1.062 60 S CB 0.107 63.302 63.200 -0.008 0.000 0.978 60 S HN 0.463 nan 8.310 nan 0.000 0.489 61 F N 4.204 124.137 119.950 -0.029 0.000 2.699 61 F HA 0.230 4.757 4.527 -0.000 0.000 0.298 61 F C 1.957 177.704 175.800 -0.089 0.000 1.154 61 F CA 0.792 58.769 58.000 -0.039 0.000 1.457 61 F CB -0.776 38.218 39.000 -0.010 0.000 1.106 61 F HN 0.994 nan 8.300 nan 0.000 0.585 62 G N -0.120 108.671 108.800 -0.014 0.000 2.593 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.237 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.237 62 G C 0.003 174.825 174.900 -0.130 0.000 1.312 62 G CA -0.462 44.429 45.100 -0.347 0.000 0.896 62 G HN 0.247 nan 8.290 nan 0.000 0.574 63 S N 0.079 115.748 115.700 -0.053 0.000 2.600 63 S HA 0.552 5.022 4.470 -0.000 0.000 0.265 63 S C 1.499 176.160 174.600 0.100 0.000 1.325 63 S CA 1.376 59.692 58.200 0.194 0.000 1.002 63 S CB 1.095 64.399 63.200 0.174 0.000 0.921 63 S HN 2.639 nan 8.310 nan 0.000 0.554 64 G N 1.062 109.915 108.800 0.087 0.000 2.278 64 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.210 64 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.210 64 G C 0.528 175.436 174.900 0.014 0.000 1.000 64 G CA 0.059 45.186 45.100 0.044 0.000 0.635 64 G HN 0.713 nan 8.290 nan 0.000 0.495 65 R N 0.637 121.138 120.500 0.003 0.000 2.508 65 R HA 0.522 4.862 4.340 -0.000 0.000 0.300 65 R C 1.416 177.695 176.300 -0.034 0.000 0.970 65 R CA 0.612 56.684 56.100 -0.047 0.000 1.102 65 R CB 0.362 30.581 30.300 -0.135 0.000 1.246 65 R HN 1.489 nan 8.270 nan 0.000 0.539 66 G N 1.450 110.250 108.800 0.000 0.000 2.246 66 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.273 66 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.273 66 G C -0.359 174.539 174.900 -0.004 0.000 1.055 66 G CA 0.535 45.635 45.100 -0.001 0.000 0.851 66 G HN 0.502 nan 8.290 nan 0.000 0.500 67 Q N -0.790 119.020 119.800 0.017 0.000 2.387 67 Q HA 0.773 5.113 4.340 -0.000 0.000 0.273 67 Q C 0.440 176.478 176.000 0.063 0.000 1.089 67 Q CA -0.088 55.729 55.803 0.024 0.000 0.824 67 Q CB 1.646 30.388 28.738 0.007 0.000 1.367 67 Q HN 0.947 nan 8.270 nan 0.000 0.443 68 A N 1.438 124.284 122.820 0.042 0.000 2.366 68 A HA 0.171 4.491 4.320 -0.000 0.000 0.249 68 A C -0.879 176.797 177.584 0.154 0.000 1.084 68 A CA -0.059 51.990 52.037 0.019 0.000 0.794 68 A CB 0.021 19.020 19.000 -0.001 0.000 1.034 68 A HN 0.902 nan 8.150 nan 0.000 0.491 69 H N 0.394 119.491 119.070 0.045 0.000 3.198 69 H HA 0.337 4.893 4.556 -0.000 0.000 0.255 69 H C -0.768 174.590 175.328 0.051 0.000 1.729 69 H CA -0.446 55.635 56.048 0.056 0.000 1.495 69 H CB -0.295 29.491 29.762 0.041 0.000 1.807 69 H HN 0.269 nan 8.280 nan 0.000 0.554 70 V N 3.997 124.016 119.914 0.175 0.000 2.604 70 V HA 0.219 4.339 4.120 -0.000 0.000 0.305 70 V C -2.112 174.043 176.094 0.102 0.000 1.043 70 V CA -2.412 59.955 62.300 0.111 0.000 0.888 70 V CB 2.090 33.965 31.823 0.086 0.000 0.995 70 V HN 0.462 nan 8.190 nan 0.000 0.429 71 P HA 0.250 nan 4.420 nan 0.000 0.266 71 P C -0.768 176.556 177.300 0.040 0.000 1.195 71 P CA 0.078 63.188 63.100 0.016 0.000 0.768 71 P CB 0.463 32.160 31.700 -0.004 0.000 0.838 72 K N 2.044 122.456 120.400 0.019 0.000 2.469 72 K HA 0.660 4.980 4.320 -0.000 0.000 0.254 72 K C -1.454 175.159 176.600 0.022 0.000 0.939 72 K CA -0.853 55.483 56.287 0.082 0.000 0.812 72 K CB 1.962 34.632 32.500 0.283 0.000 1.301 72 K HN 0.220 nan 8.250 nan 0.000 0.433 73 L N 2.184 123.436 121.223 0.049 0.000 2.436 73 L HA 0.321 4.661 4.340 -0.000 0.000 0.268 73 L C -0.961 175.945 176.870 0.060 0.000 0.974 73 L CA 0.079 54.936 54.840 0.029 0.000 0.826 73 L CB 1.783 43.845 42.059 0.006 0.000 1.291 73 L HN 0.671 nan 8.230 nan 0.000 0.406 74 D N 3.857 124.296 120.400 0.066 0.000 2.792 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 74 D C 1.027 177.376 176.300 0.083 0.000 1.160 74 D CA 1.758 55.798 54.000 0.068 0.000 0.697 74 D CB -1.057 39.768 40.800 0.040 0.000 1.070 74 D HN 1.188 nan 8.370 nan 0.000 0.426 75 G N -0.155 108.726 108.800 0.134 0.000 2.221 75 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.265 75 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.265 75 G C 0.189 175.143 174.900 0.091 0.000 1.041 75 G CA 0.594 45.775 45.100 0.136 0.000 0.807 75 G HN 0.619 nan 8.290 nan 0.000 0.502 76 R N -0.187 120.364 120.500 0.086 0.000 2.513 76 R HA 0.684 5.024 4.340 -0.000 0.000 0.301 76 R C 0.497 176.835 176.300 0.064 0.000 0.968 76 R CA -0.019 56.117 56.100 0.059 0.000 0.872 76 R CB 1.121 31.446 30.300 0.043 0.000 1.177 76 R HN 0.735 nan 8.270 nan 0.000 0.444 77 A N 4.142 126.996 122.820 0.057 0.000 2.488 77 A HA 0.324 4.644 4.320 -0.000 0.000 0.249 77 A C -0.274 177.333 177.584 0.038 0.000 1.083 77 A CA 0.272 52.342 52.037 0.055 0.000 0.768 77 A CB 0.273 19.302 19.000 0.048 0.000 1.017 77 A HN 0.777 nan 8.150 nan 0.000 0.496 78 R N 0.539 121.058 120.500 0.033 0.000 2.836 78 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 78 R C 0.867 177.176 176.300 0.016 0.000 1.010 78 R CA -0.378 55.735 56.100 0.022 0.000 0.930 78 R CB 1.522 31.832 30.300 0.018 0.000 1.218 78 R HN 1.020 nan 8.270 nan 0.000 0.473 79 R N -0.360 120.148 120.500 0.014 0.000 1.373 79 R HA -0.219 4.121 4.340 -0.000 0.000 0.053 79 R C 0.048 176.350 176.300 0.004 0.000 0.951 79 R CA 1.874 57.980 56.100 0.011 0.000 1.972 79 R CB -1.912 28.394 30.300 0.010 0.000 0.285 79 R HN 0.448 nan 8.270 nan 0.000 0.723 80 V N -0.174 119.742 119.914 0.004 0.000 3.061 80 V HA 0.063 4.183 4.120 -0.000 0.000 0.306 80 V C -1.452 174.637 176.094 -0.008 0.000 1.118 80 V CA 0.041 62.339 62.300 -0.003 0.000 1.231 80 V CB 0.487 32.314 31.823 0.006 0.000 0.956 80 V HN 0.302 nan 8.190 nan 0.000 0.499 81 P HA -0.187 nan 4.420 nan 0.000 0.216 81 P C 1.602 178.895 177.300 -0.011 0.000 1.150 81 P CA 1.852 64.935 63.100 -0.028 0.000 0.843 81 P CB -0.061 31.608 31.700 -0.051 0.000 0.787 82 Q N -0.742 119.055 119.800 -0.004 0.000 2.444 82 Q HA 0.103 4.443 4.340 -0.000 0.000 0.206 82 Q C 0.203 176.207 176.000 0.008 0.000 0.948 82 Q CA 0.341 56.146 55.803 0.003 0.000 0.946 82 Q CB -0.223 28.519 28.738 0.005 0.000 1.027 82 Q HN 0.036 nan 8.270 nan 0.000 0.513 83 A N 1.283 124.108 122.820 0.008 0.000 2.260 83 A HA 0.498 4.818 4.320 -0.000 0.000 0.314 83 A C -0.073 177.518 177.584 0.012 0.000 1.257 83 A CA -0.641 51.404 52.037 0.013 0.000 0.871 83 A CB 1.054 20.065 19.000 0.018 0.000 1.166 83 A HN 0.126 nan 8.150 nan 0.000 0.522 84 V N 4.479 124.401 119.914 0.013 0.000 2.726 84 V HA -0.049 4.071 4.120 -0.000 0.000 0.304 84 V C 0.860 176.963 176.094 0.014 0.000 1.115 84 V CA 1.140 63.448 62.300 0.012 0.000 1.264 84 V CB -0.174 31.656 31.823 0.012 0.000 0.867 84 V HN 1.091 nan 8.190 nan 0.000 0.498 85 K N 0.866 121.274 120.400 0.013 0.000 3.583 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.287 85 K C 0.787 177.395 176.600 0.014 0.000 1.269 85 K CA 1.277 57.573 56.287 0.014 0.000 0.998 85 K CB -1.993 30.517 32.500 0.016 0.000 1.284 85 K HN 1.072 nan 8.250 nan 0.000 0.472 86 G N 1.547 110.353 108.800 0.011 0.000 2.683 86 G HA2 0.264 4.224 3.960 -0.000 0.000 0.260 86 G HA3 0.264 4.224 3.960 -0.000 0.000 0.260 86 G C 0.302 175.204 174.900 0.003 0.000 1.238 86 G CA 0.039 45.144 45.100 0.007 0.000 0.934 86 G HN 0.370 nan 8.290 nan 0.000 0.534 87 R N -1.271 119.225 120.500 -0.006 0.000 2.707 87 R HA 0.473 4.813 4.340 -0.000 0.000 0.270 87 R C -0.045 176.239 176.300 -0.026 0.000 1.083 87 R CA -0.399 55.692 56.100 -0.015 0.000 1.182 87 R CB 0.462 30.745 30.300 -0.028 0.000 1.084 87 R HN 0.289 nan 8.270 nan 0.000 0.528 88 S N -0.156 115.527 115.700 -0.028 0.000 2.499 88 S HA 0.348 4.818 4.470 -0.000 0.000 0.279 88 S C 1.061 175.616 174.600 -0.075 0.000 1.219 88 S CA -0.047 58.136 58.200 -0.029 0.000 1.062 88 S CB 1.289 64.486 63.200 -0.005 0.000 0.978 88 S HN 0.701 nan 8.310 nan 0.000 0.489 89 A N 4.577 127.329 122.820 -0.112 0.000 1.834 89 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 89 A C 0.601 177.934 177.584 -0.419 0.000 1.203 89 A CA 1.317 53.180 52.037 -0.291 0.000 0.621 89 A CB -0.503 18.330 19.000 -0.278 0.000 0.841 89 A HN 0.884 nan 8.150 nan 0.000 0.446 90 H N -0.396 118.668 119.070 -0.009 0.000 2.866 90 H HA 0.442 4.998 4.556 -0.000 0.000 0.287 90 H C -2.584 172.738 175.328 -0.011 0.000 1.106 90 H CA -1.789 54.250 56.048 -0.014 0.000 1.396 90 H CB 0.793 30.548 29.762 -0.011 0.000 1.469 90 H HN 0.464 nan 8.280 nan 0.000 0.500 91 P HA 0.411 nan 4.420 nan 0.000 0.287 91 P C -2.815 174.491 177.300 0.010 0.000 1.292 91 P CA -1.955 61.168 63.100 0.039 0.000 0.879 91 P CB 1.440 33.147 31.700 0.011 0.000 1.214 92 P HA 0.234 nan 4.420 nan 0.000 0.269 92 P C -0.642 176.560 177.300 -0.164 0.000 1.217 92 P CA 0.245 63.278 63.100 -0.112 0.000 0.783 92 P CB 0.335 31.993 31.700 -0.069 0.000 0.898 93 K N 0.511 120.764 120.400 -0.246 0.000 2.482 93 K HA 0.260 4.580 4.320 -0.000 0.000 0.251 93 K C 0.924 177.401 176.600 -0.206 0.000 0.936 93 K CA -0.524 55.657 56.287 -0.176 0.000 0.791 93 K CB 1.489 33.923 32.500 -0.110 0.000 1.213 93 K HN 0.211 nan 8.250 nan 0.000 0.428 94 T N 1.972 116.439 114.554 -0.145 0.000 2.565 94 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 94 T C 1.015 175.659 174.700 -0.094 0.000 1.082 94 T CA 2.154 64.189 62.100 -0.108 0.000 1.173 94 T CB -0.147 68.687 68.868 -0.057 0.000 0.864 94 T HN 0.642 nan 8.240 nan 0.000 0.425 95 E N 1.235 121.391 120.200 -0.074 0.000 2.253 95 E HA -0.100 4.250 4.350 -0.000 0.000 0.202 95 E C 1.075 177.637 176.600 -0.062 0.000 1.014 95 E CA 0.843 57.208 56.400 -0.058 0.000 0.823 95 E CB -0.252 29.418 29.700 -0.050 0.000 0.736 95 E HN 0.471 nan 8.360 nan 0.000 0.478 96 K N 1.472 121.820 120.400 -0.087 0.000 2.414 96 K HA -0.049 4.271 4.320 -0.000 0.000 0.272 96 K C -0.466 176.097 176.600 -0.061 0.000 0.993 96 K CA -0.067 56.174 56.287 -0.077 0.000 0.964 96 K CB 0.467 32.905 32.500 -0.104 0.000 0.925 96 K HN -0.119 nan 8.250 nan 0.000 0.487 97 D N 3.283 123.658 120.400 -0.041 0.000 2.428 97 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 97 D C 0.028 176.318 176.300 -0.017 0.000 1.123 97 D CA -0.189 53.796 54.000 -0.024 0.000 0.869 97 D CB 0.598 41.387 40.800 -0.018 0.000 1.032 97 D HN 0.458 nan 8.370 nan 0.000 0.506 98 R N 1.593 122.088 120.500 -0.009 0.000 2.334 98 R HA 0.119 4.459 4.340 -0.000 0.000 0.220 98 R C 0.708 177.016 176.300 0.014 0.000 0.917 98 R CA -0.208 55.897 56.100 0.008 0.000 1.073 98 R CB 0.197 30.512 30.300 0.024 0.000 1.056 98 R HN 0.358 nan 8.270 nan 0.000 0.506 99 S N 0.266 115.970 115.700 0.007 0.000 2.608 99 S HA 0.532 5.002 4.470 -0.000 0.000 0.291 99 S C -0.110 174.494 174.600 0.005 0.000 1.146 99 S CA -0.846 57.359 58.200 0.008 0.000 1.043 99 S CB 1.410 64.614 63.200 0.006 0.000 1.037 99 S HN 0.057 nan 8.310 nan 0.000 0.520 100 L N 1.673 122.900 121.223 0.006 0.000 2.346 100 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 100 L C -0.660 176.211 176.870 0.003 0.000 1.007 100 L CA -0.927 53.916 54.840 0.004 0.000 0.818 100 L CB 1.750 43.812 42.059 0.005 0.000 1.284 100 L HN 0.622 nan 8.230 nan 0.000 0.424 101 D N 1.740 122.141 120.400 0.001 0.000 2.229 101 D HA 0.721 5.361 4.640 -0.000 0.000 0.249 101 D C -1.151 175.150 176.300 0.001 0.000 1.027 101 D CA -0.068 53.932 54.000 0.001 0.000 0.923 101 D CB 1.988 42.788 40.800 -0.000 0.000 1.174 101 D HN 0.068 nan 8.370 nan 0.000 0.443 102 L N 1.983 123.206 121.223 0.000 0.000 2.513 102 L HA 0.380 4.720 4.340 -0.000 0.000 0.261 102 L C -1.638 175.231 176.870 -0.001 0.000 0.945 102 L CA -0.678 54.161 54.840 -0.000 0.000 0.848 102 L CB 1.870 43.929 42.059 -0.000 0.000 1.334 102 L HN 0.212 nan 8.230 nan 0.000 0.407 103 N N 3.335 122.035 118.700 -0.002 0.000 2.475 103 N HA 0.102 4.842 4.740 -0.000 0.000 0.267 103 N C 0.532 176.040 175.510 -0.002 0.000 1.169 103 N CA -0.186 52.862 53.050 -0.002 0.000 0.947 103 N CB 0.818 39.304 38.487 -0.002 0.000 1.061 103 N HN 0.568 nan 8.380 nan 0.000 0.466 104 D N 2.475 122.874 120.400 -0.002 0.000 2.191 104 D HA -0.241 4.399 4.640 -0.000 0.000 0.190 104 D C 1.274 177.572 176.300 -0.004 0.000 1.007 104 D CA 1.689 55.688 54.000 -0.002 0.000 0.865 104 D CB 0.230 41.029 40.800 -0.001 0.000 0.929 104 D HN 0.535 nan 8.370 nan 0.000 0.447 105 K N 0.470 120.867 120.400 -0.004 0.000 2.020 105 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 105 K C 2.208 178.804 176.600 -0.007 0.000 1.050 105 K CA 1.273 57.557 56.287 -0.005 0.000 0.929 105 K CB -0.169 32.328 32.500 -0.005 0.000 0.714 105 K HN 0.161 nan 8.250 nan 0.000 0.443 106 E N 0.254 120.450 120.200 -0.006 0.000 2.118 106 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 106 E C 2.131 178.726 176.600 -0.007 0.000 0.992 106 E CA 1.022 57.418 56.400 -0.006 0.000 0.804 106 E CB 0.132 29.830 29.700 -0.005 0.000 0.741 106 E HN 0.151 nan 8.360 nan 0.000 0.458 107 R N 0.041 120.537 120.500 -0.006 0.000 2.093 107 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 107 R C 2.192 178.486 176.300 -0.010 0.000 1.101 107 R CA 1.239 57.335 56.100 -0.007 0.000 0.979 107 R CB 0.107 30.404 30.300 -0.004 0.000 0.877 107 R HN 0.213 nan 8.270 nan 0.000 0.441 108 Q N 0.278 120.071 119.800 -0.011 0.000 2.079 108 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 108 Q C 2.043 178.030 176.000 -0.022 0.000 0.974 108 Q CA 1.081 56.875 55.803 -0.014 0.000 0.840 108 Q CB -0.149 28.582 28.738 -0.011 0.000 0.898 108 Q HN 0.183 nan 8.270 nan 0.000 0.430 109 L N 0.903 122.115 121.223 -0.019 0.000 2.129 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 109 L C 2.047 178.900 176.870 -0.028 0.000 1.087 109 L CA 2.079 56.905 54.840 -0.023 0.000 0.757 109 L CB -0.805 41.244 42.059 -0.017 0.000 0.896 109 L HN 0.148 nan 8.230 nan 0.000 0.434 110 A N -1.687 121.120 122.820 -0.022 0.000 1.968 110 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 110 A C 2.223 179.789 177.584 -0.030 0.000 1.169 110 A CA 1.439 53.463 52.037 -0.022 0.000 0.638 110 A CB -0.753 18.239 19.000 -0.014 0.000 0.812 110 A HN 0.284 nan 8.150 nan 0.000 0.446 111 V N 0.106 120.001 119.914 -0.032 0.000 2.270 111 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 111 V C 2.598 178.650 176.094 -0.069 0.000 1.043 111 V CA 2.206 64.483 62.300 -0.038 0.000 1.014 111 V CB -0.848 30.958 31.823 -0.029 0.000 0.645 111 V HN 0.530 nan 8.190 nan 0.000 0.447 112 R N 0.174 120.627 120.500 -0.078 0.000 2.097 112 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 112 R C 2.686 178.904 176.300 -0.137 0.000 1.135 112 R CA 1.945 57.972 56.100 -0.122 0.000 0.934 112 R CB -0.908 29.338 30.300 -0.090 0.000 0.846 112 R HN 0.463 nan 8.270 nan 0.000 0.431 113 S N 0.117 115.766 115.700 -0.084 0.000 2.387 113 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 113 S C 2.018 176.579 174.600 -0.065 0.000 1.035 113 S CA 1.347 59.507 58.200 -0.067 0.000 1.014 113 S CB -0.209 62.968 63.200 -0.038 0.000 0.836 113 S HN 0.475 nan 8.310 nan 0.000 0.466 114 A N 1.284 124.069 122.820 -0.059 0.000 1.902 114 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 114 A C 2.088 179.638 177.584 -0.056 0.000 1.181 114 A CA 1.329 53.343 52.037 -0.039 0.000 0.623 114 A CB -0.754 18.230 19.000 -0.027 0.000 0.818 114 A HN 0.503 nan 8.150 nan 0.000 0.443 115 L N -0.222 120.920 121.223 -0.135 0.000 1.970 115 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 115 L C 3.022 179.699 176.870 -0.322 0.000 1.071 115 L CA 2.144 56.818 54.840 -0.278 0.000 0.751 115 L CB -1.525 40.194 42.059 -0.568 0.000 0.889 115 L HN 0.423 nan 8.230 nan 0.000 0.432 116 A N -0.714 121.916 122.820 -0.316 0.000 1.892 116 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 116 A C 2.410 180.009 177.584 0.024 0.000 1.188 116 A CA 2.293 54.252 52.037 -0.130 0.000 0.631 116 A CB -1.032 17.914 19.000 -0.090 0.000 0.822 116 A HN 0.484 nan 8.150 nan 0.000 0.447 117 A N -1.370 121.454 122.820 0.007 0.000 2.076 117 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 117 A C 2.169 179.799 177.584 0.077 0.000 1.160 117 A CA 2.154 54.216 52.037 0.042 0.000 0.653 117 A CB -1.167 17.850 19.000 0.030 0.000 0.801 117 A HN 0.453 nan 8.150 nan 0.000 0.455 118 T N 0.008 114.631 114.554 0.115 0.000 2.881 118 T HA 0.050 4.400 4.350 -0.000 0.000 0.270 118 T C 1.762 176.552 174.700 0.151 0.000 1.068 118 T CA 1.180 63.374 62.100 0.156 0.000 1.131 118 T CB -0.228 68.816 68.868 0.294 0.000 0.871 118 T HN 0.570 nan 8.240 nan 0.000 0.479 119 A N 0.910 123.856 122.820 0.210 0.000 2.276 119 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 119 A C 0.740 178.363 177.584 0.065 0.000 1.230 119 A CA 0.004 52.111 52.037 0.118 0.000 0.844 119 A CB 0.001 19.107 19.000 0.176 0.000 0.860 119 A HN 0.245 nan 8.150 nan 0.000 0.486 120 D N 0.224 120.665 120.400 0.069 0.000 2.472 120 D HA 0.522 5.162 4.640 -0.000 0.000 0.234 120 D C 1.152 177.505 176.300 0.088 0.000 1.088 120 D CA 0.376 54.417 54.000 0.068 0.000 0.882 120 D CB 1.260 42.099 40.800 0.067 0.000 1.037 120 D HN 0.097 nan 8.370 nan 0.000 0.520 121 A N 3.874 126.754 122.820 0.101 0.000 2.032 121 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 121 A C 1.674 179.384 177.584 0.210 0.000 1.165 121 A CA 1.337 53.491 52.037 0.196 0.000 0.645 121 A CB -0.004 19.114 19.000 0.196 0.000 0.807 121 A HN 0.553 nan 8.150 nan 0.000 0.453 122 D N -0.273 120.200 120.400 0.122 0.000 2.137 122 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 122 D C 2.042 178.401 176.300 0.098 0.000 0.970 122 D CA 0.763 54.816 54.000 0.089 0.000 0.837 122 D CB -0.210 40.623 40.800 0.056 0.000 0.981 122 D HN 0.427 nan 8.370 nan 0.000 0.475 123 L N 0.905 122.188 121.223 0.099 0.000 1.970 123 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 123 L C 2.609 179.561 176.870 0.138 0.000 1.071 123 L CA 0.951 55.848 54.840 0.095 0.000 0.751 123 L CB -0.447 41.659 42.059 0.080 0.000 0.889 123 L HN -0.069 nan 8.230 nan 0.000 0.432 124 V N -0.017 120.001 119.914 0.173 0.000 2.568 124 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 124 V C 2.531 178.861 176.094 0.394 0.000 1.072 124 V CA 1.706 64.154 62.300 0.246 0.000 1.084 124 V CB -0.840 31.061 31.823 0.130 0.000 0.676 124 V HN 0.514 nan 8.190 nan 0.000 0.469 125 A N -0.729 122.267 122.820 0.294 0.000 1.975 125 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 125 A C 1.967 179.603 177.584 0.087 0.000 1.170 125 A CA 1.194 53.320 52.037 0.148 0.000 0.656 125 A CB -0.279 18.709 19.000 -0.019 0.000 0.821 125 A HN 0.508 nan 8.150 nan 0.000 0.449 126 D N -0.430 120.023 120.400 0.088 0.000 2.194 126 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 126 D C 1.968 178.299 176.300 0.051 0.000 0.964 126 D CA 0.698 54.728 54.000 0.051 0.000 0.846 126 D CB -0.270 40.557 40.800 0.045 0.000 0.962 126 D HN 0.415 nan 8.370 nan 0.000 0.490 127 R N -0.075 120.482 120.500 0.094 0.000 2.193 127 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 127 R C 1.193 177.479 176.300 -0.024 0.000 1.110 127 R CA 1.320 57.460 56.100 0.067 0.000 0.988 127 R CB 0.134 30.528 30.300 0.157 0.000 0.871 127 R HN 0.308 nan 8.270 nan 0.000 0.458 128 G N -1.249 107.549 108.800 -0.004 0.000 2.336 128 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.194 128 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.194 128 G C -0.534 174.324 174.900 -0.069 0.000 0.999 128 G CA -0.117 44.937 45.100 -0.076 0.000 0.669 128 G HN 0.482 nan 8.290 nan 0.000 0.482 129 H N 2.050 121.178 119.070 0.096 0.000 3.034 129 H HA 0.417 4.973 4.556 -0.000 0.000 0.324 129 H C 0.060 175.495 175.328 0.178 0.000 1.015 129 H CA 0.516 56.662 56.048 0.164 0.000 1.429 129 H CB 0.667 30.581 29.762 0.254 0.000 1.429 129 H HN 0.100 nan 8.280 nan 0.000 0.585 130 E N 4.199 124.551 120.200 0.253 0.000 2.200 130 E HA 0.289 4.639 4.350 -0.000 0.000 0.283 130 E C -0.667 176.099 176.600 0.277 0.000 1.015 130 E CA -0.376 56.097 56.400 0.122 0.000 0.819 130 E CB 0.830 30.559 29.700 0.048 0.000 1.081 130 E HN 0.537 nan 8.360 nan 0.000 0.397 131 F N -0.793 119.168 119.950 0.018 0.000 2.765 131 F HA 0.323 4.850 4.527 -0.000 0.000 0.313 131 F C -1.233 174.569 175.800 0.002 0.000 1.136 131 F CA -1.022 56.980 58.000 0.003 0.000 0.952 131 F CB 1.214 40.205 39.000 -0.015 0.000 1.268 131 F HN 0.021 nan 8.300 nan 0.000 0.441 132 D N 2.800 123.300 120.400 0.166 0.000 2.517 132 D HA 0.259 4.899 4.640 -0.000 0.000 0.301 132 D C -0.798 175.605 176.300 0.172 0.000 1.202 132 D CA -0.078 53.967 54.000 0.075 0.000 0.910 132 D CB 1.326 42.151 40.800 0.041 0.000 1.021 132 D HN 0.669 nan 8.370 nan 0.000 0.499 133 R N 0.617 121.317 120.500 0.335 0.000 2.771 133 R HA 0.243 4.583 4.340 -0.000 0.000 0.274 133 R C -0.452 176.000 176.300 0.253 0.000 0.987 133 R CA -0.474 55.771 56.100 0.242 0.000 0.908 133 R CB 2.040 32.436 30.300 0.159 0.000 1.213 133 R HN -0.157 nan 8.270 nan 0.000 0.468 134 D N 1.030 121.515 120.400 0.141 0.000 2.394 134 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 134 D C -0.439 175.915 176.300 0.090 0.000 0.990 134 D CA 0.685 54.757 54.000 0.120 0.000 0.902 134 D CB 0.600 41.447 40.800 0.078 0.000 1.038 134 D HN 0.485 nan 8.370 nan 0.000 0.499 135 E N 0.691 120.924 120.200 0.056 0.000 2.313 135 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 135 E C -0.708 175.866 176.600 -0.044 0.000 1.038 135 E CA -0.346 56.064 56.400 0.017 0.000 0.863 135 E CB 2.735 32.459 29.700 0.039 0.000 1.060 135 E HN -0.248 nan 8.360 nan 0.000 0.402 136 V N 3.185 123.056 119.914 -0.072 0.000 2.966 136 V HA 0.259 4.379 4.120 -0.000 0.000 0.288 136 V C -2.505 173.519 176.094 -0.116 0.000 1.380 136 V CA -1.592 60.629 62.300 -0.132 0.000 0.966 136 V CB 2.468 34.191 31.823 -0.167 0.000 1.115 136 V HN 0.615 nan 8.190 nan 0.000 0.436 137 P HA 0.244 nan 4.420 nan 0.000 0.272 137 P C -0.554 176.671 177.300 -0.124 0.000 1.230 137 P CA 0.029 63.063 63.100 -0.109 0.000 0.788 137 P CB 0.959 32.676 31.700 0.029 0.000 0.949 138 V N 2.038 121.874 119.914 -0.130 0.000 2.508 138 V HA 0.110 4.230 4.120 -0.000 0.000 0.281 138 V C 0.703 176.768 176.094 -0.049 0.000 1.041 138 V CA -0.170 62.047 62.300 -0.140 0.000 1.016 138 V CB 0.964 32.648 31.823 -0.231 0.000 0.984 138 V HN 0.250 nan 8.190 nan 0.000 0.478 139 V N 5.776 125.687 119.914 -0.005 0.000 2.513 139 V HA 0.625 4.745 4.120 -0.000 0.000 0.299 139 V C -0.142 175.996 176.094 0.074 0.000 1.035 139 V CA -0.411 61.901 62.300 0.020 0.000 0.889 139 V CB 2.039 33.842 31.823 -0.033 0.000 0.988 139 V HN 0.635 nan 8.190 nan 0.000 0.440 140 V N 2.703 122.640 119.914 0.038 0.000 2.925 140 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 140 V C 0.163 176.304 176.094 0.078 0.000 1.104 140 V CA -0.786 61.551 62.300 0.062 0.000 0.954 140 V CB 2.654 34.454 31.823 -0.039 0.000 1.022 140 V HN 1.026 nan 8.190 nan 0.000 0.427 141 S N 1.215 116.977 115.700 0.103 0.000 2.549 141 S HA -0.034 4.436 4.470 -0.000 0.000 0.278 141 S C 0.545 175.221 174.600 0.127 0.000 1.344 141 S CA 0.014 58.272 58.200 0.095 0.000 1.025 141 S CB 0.261 63.514 63.200 0.090 0.000 0.851 141 S HN 0.761 nan 8.310 nan 0.000 0.530 142 D N 0.385 120.849 120.400 0.107 0.000 2.348 142 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 142 D C 0.861 177.246 176.300 0.142 0.000 0.970 142 D CA 0.520 54.596 54.000 0.126 0.000 0.889 142 D CB -0.360 40.493 40.800 0.089 0.000 0.912 142 D HN 0.546 nan 8.370 nan 0.000 0.524 143 D N -0.298 120.177 120.400 0.126 0.000 2.351 143 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 143 D C 1.562 177.936 176.300 0.122 0.000 0.968 143 D CA 0.147 54.207 54.000 0.101 0.000 0.899 143 D CB -0.272 40.575 40.800 0.078 0.000 0.907 143 D HN 0.285 nan 8.370 nan 0.000 0.514 144 F N 1.703 121.671 119.950 0.030 0.000 2.293 144 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 144 F C 1.844 177.646 175.800 0.003 0.000 1.086 144 F CA 1.018 59.031 58.000 0.022 0.000 1.375 144 F CB 0.177 39.206 39.000 0.050 0.000 1.045 144 F HN -0.132 nan 8.300 nan 0.000 0.516 145 E N -0.214 120.029 120.200 0.073 0.000 2.516 145 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 145 E C 0.834 177.380 176.600 -0.090 0.000 1.069 145 E CA 0.628 57.019 56.400 -0.015 0.000 0.876 145 E CB -0.107 29.638 29.700 0.075 0.000 0.843 145 E HN 0.563 nan 8.360 nan 0.000 0.530 146 D N -0.053 120.286 120.400 -0.100 0.000 2.392 146 D HA 0.078 4.718 4.640 -0.000 0.000 0.206 146 D C 0.971 177.187 176.300 -0.139 0.000 1.046 146 D CA -0.005 53.942 54.000 -0.089 0.000 0.865 146 D CB 0.661 41.435 40.800 -0.044 0.000 0.969 146 D HN 0.102 nan 8.370 nan 0.000 0.509 147 L N 0.571 121.656 121.223 -0.230 0.000 2.489 147 L HA -0.064 4.276 4.340 -0.000 0.000 0.285 147 L C 1.438 178.178 176.870 -0.216 0.000 1.259 147 L CA 0.159 54.849 54.840 -0.251 0.000 0.828 147 L CB 0.767 42.575 42.059 -0.418 0.000 1.094 147 L HN -0.154 nan 8.230 nan 0.000 0.524 148 V N -1.777 118.034 119.914 -0.172 0.000 3.119 148 V HA 0.088 4.208 4.120 -0.000 0.000 0.245 148 V C 0.039 176.058 176.094 -0.125 0.000 1.598 148 V CA 0.045 62.263 62.300 -0.136 0.000 1.116 148 V CB 0.701 32.468 31.823 -0.093 0.000 0.981 148 V HN 0.554 nan 8.190 nan 0.000 0.430 149 K N 1.270 121.600 120.400 -0.116 0.000 2.172 149 K HA 0.445 4.765 4.320 -0.000 0.000 0.276 149 K C 1.047 177.582 176.600 -0.108 0.000 1.013 149 K CA -0.028 56.203 56.287 -0.094 0.000 0.913 149 K CB 1.495 33.953 32.500 -0.069 0.000 1.055 149 K HN 0.153 nan 8.250 nan 0.000 0.461 150 T N 2.075 116.575 114.554 -0.090 0.000 2.622 150 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 150 T C 1.639 176.301 174.700 -0.062 0.000 1.047 150 T CA 1.230 63.280 62.100 -0.084 0.000 1.159 150 T CB 0.015 68.851 68.868 -0.053 0.000 0.863 150 T HN 0.474 nan 8.240 nan 0.000 0.422 151 Q N 0.868 120.640 119.800 -0.047 0.000 2.224 151 Q HA -0.247 4.093 4.340 -0.000 0.000 0.213 151 Q C 2.219 178.192 176.000 -0.045 0.000 0.998 151 Q CA 1.700 57.478 55.803 -0.041 0.000 0.895 151 Q CB -0.367 28.349 28.738 -0.037 0.000 0.926 151 Q HN 0.679 nan 8.270 nan 0.000 0.417 152 E N -0.401 119.767 120.200 -0.054 0.000 2.107 152 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 152 E C 2.098 178.681 176.600 -0.027 0.000 0.982 152 E CA 0.888 57.261 56.400 -0.046 0.000 0.809 152 E CB 0.165 29.828 29.700 -0.062 0.000 0.756 152 E HN 0.116 nan 8.360 nan 0.000 0.459 153 V N 0.767 120.653 119.914 -0.045 0.000 2.515 153 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 153 V C 2.234 178.370 176.094 0.071 0.000 1.058 153 V CA 0.989 63.301 62.300 0.020 0.000 1.064 153 V CB -0.264 31.514 31.823 -0.075 0.000 0.675 153 V HN 0.123 nan 8.190 nan 0.000 0.461 154 V N 0.069 119.993 119.914 0.016 0.000 2.223 154 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 154 V C 2.586 178.633 176.094 -0.077 0.000 1.045 154 V CA 2.504 64.786 62.300 -0.031 0.000 1.000 154 V CB -0.863 30.894 31.823 -0.109 0.000 0.635 154 V HN 0.572 nan 8.190 nan 0.000 0.445 155 S N 0.199 115.860 115.700 -0.065 0.000 2.365 155 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 155 S C 1.893 176.496 174.600 0.005 0.000 1.039 155 S CA 1.993 60.166 58.200 -0.046 0.000 1.033 155 S CB -0.604 62.580 63.200 -0.027 0.000 0.887 155 S HN 0.430 nan 8.310 nan 0.000 0.447 156 L N 2.039 123.289 121.223 0.045 0.000 1.990 156 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 156 L C 2.002 178.921 176.870 0.082 0.000 1.072 156 L CA 1.733 56.625 54.840 0.087 0.000 0.755 156 L CB -1.014 41.141 42.059 0.160 0.000 0.889 156 L HN 0.312 nan 8.230 nan 0.000 0.432 157 L N -0.584 120.708 121.223 0.116 0.000 2.042 157 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 157 L C 2.529 179.466 176.870 0.111 0.000 1.076 157 L CA 1.768 56.695 54.840 0.145 0.000 0.749 157 L CB -0.637 41.589 42.059 0.278 0.000 0.893 157 L HN 0.405 nan 8.230 nan 0.000 0.432 158 E N 0.013 120.242 120.200 0.048 0.000 2.204 158 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 158 E C 2.248 178.871 176.600 0.038 0.000 0.989 158 E CA 0.942 57.366 56.400 0.041 0.000 0.824 158 E CB -0.161 29.503 29.700 -0.060 0.000 0.756 158 E HN 0.507 nan 8.360 nan 0.000 0.477 159 A N 1.062 123.898 122.820 0.027 0.000 1.968 159 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 159 A C 1.983 179.573 177.584 0.011 0.000 1.169 159 A CA 0.744 52.798 52.037 0.028 0.000 0.638 159 A CB -0.236 18.787 19.000 0.038 0.000 0.812 159 A HN 0.140 nan 8.150 nan 0.000 0.446 160 L N -0.242 120.968 121.223 -0.020 0.000 2.611 160 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 160 L C -0.348 176.491 176.870 -0.052 0.000 1.137 160 L CA -0.038 54.735 54.840 -0.112 0.000 0.901 160 L CB -0.243 41.700 42.059 -0.193 0.000 1.098 160 L HN 0.314 nan 8.230 nan 0.000 0.456 161 D N -0.414 120.000 120.400 0.022 0.000 2.751 161 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 161 D C 0.803 177.167 176.300 0.106 0.000 1.149 161 D CA 0.597 54.638 54.000 0.069 0.000 0.682 161 D CB -1.214 39.624 40.800 0.063 0.000 1.068 161 D HN 0.171 nan 8.370 nan 0.000 0.429 162 V N -0.703 119.269 119.914 0.097 0.000 3.432 162 V HA -0.025 4.095 4.120 -0.000 0.000 0.298 162 V C 1.672 177.839 176.094 0.121 0.000 1.464 162 V CA 0.179 62.534 62.300 0.092 0.000 1.046 162 V CB 0.433 32.243 31.823 -0.023 0.000 0.887 162 V HN 0.278 nan 8.190 nan 0.000 0.441 163 H N 1.715 120.826 119.070 0.068 0.000 2.521 163 H HA 0.012 4.568 4.556 -0.000 0.000 0.286 163 H C 2.098 177.474 175.328 0.079 0.000 1.034 163 H CA 1.331 57.425 56.048 0.076 0.000 1.278 163 H CB 0.187 29.988 29.762 0.065 0.000 1.386 163 H HN 0.385 nan 8.280 nan 0.000 0.567 164 A N 0.077 122.914 122.820 0.029 0.000 1.978 164 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 164 A C 2.143 179.708 177.584 -0.031 0.000 1.170 164 A CA 1.992 54.030 52.037 0.002 0.000 0.636 164 A CB -0.538 18.498 19.000 0.061 0.000 0.810 164 A HN 0.595 nan 8.150 nan 0.000 0.448 165 D N -0.516 119.888 120.400 0.007 0.000 2.149 165 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 165 D C 1.638 177.917 176.300 -0.034 0.000 0.972 165 D CA 0.974 55.000 54.000 0.043 0.000 0.835 165 D CB -0.160 40.717 40.800 0.128 0.000 0.966 165 D HN 0.479 nan 8.370 nan 0.000 0.476 166 I N 0.246 120.728 120.570 -0.148 0.000 2.546 166 I HA -0.145 4.025 4.170 -0.000 0.000 0.255 166 I C 1.513 177.531 176.117 -0.164 0.000 1.163 166 I CA 0.519 61.732 61.300 -0.144 0.000 1.457 166 I CB -0.059 37.846 38.000 -0.160 0.000 1.092 166 I HN -0.043 nan 8.210 nan 0.000 0.434 167 D N 0.762 121.017 120.400 -0.241 0.000 2.123 167 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 167 D C 2.181 178.448 176.300 -0.055 0.000 0.992 167 D CA 1.076 55.002 54.000 -0.123 0.000 0.833 167 D CB -0.178 40.569 40.800 -0.088 0.000 0.954 167 D HN 0.220 nan 8.370 nan 0.000 0.455 168 R N 0.479 120.950 120.500 -0.047 0.000 2.070 168 R HA -0.073 4.267 4.340 -0.000 0.000 0.233 168 R C 1.836 178.124 176.300 -0.021 0.000 1.137 168 R CA 1.641 57.726 56.100 -0.025 0.000 0.945 168 R CB -0.186 30.105 30.300 -0.016 0.000 0.845 168 R HN 0.093 nan 8.270 nan 0.000 0.430 169 A N 0.175 122.984 122.820 -0.018 0.000 2.235 169 A HA -0.047 4.273 4.320 -0.000 0.000 0.208 169 A C 0.715 178.294 177.584 -0.008 0.000 1.172 169 A CA 0.604 52.636 52.037 -0.009 0.000 0.786 169 A CB -0.062 18.941 19.000 0.006 0.000 0.804 169 A HN 0.359 nan 8.150 nan 0.000 0.479 170 D N 1.144 121.536 120.400 -0.014 0.000 3.008 170 D HA 0.171 4.811 4.640 -0.000 0.000 0.242 170 D C -0.412 175.884 176.300 -0.006 0.000 1.222 170 D CA 0.283 54.278 54.000 -0.009 0.000 0.883 170 D CB -0.516 40.281 40.800 -0.005 0.000 1.110 170 D HN 0.528 nan 8.370 nan 0.000 0.455 171 E N -0.378 119.819 120.200 -0.005 0.000 2.311 171 E HA 0.212 4.562 4.350 -0.000 0.000 0.281 171 E C -0.599 176.007 176.600 0.009 0.000 0.905 171 E CA -0.722 55.680 56.400 0.003 0.000 0.778 171 E CB 1.513 31.216 29.700 0.006 0.000 1.240 171 E HN 0.176 nan 8.360 nan 0.000 0.410 172 T N -0.182 114.383 114.554 0.019 0.000 2.944 172 T HA 0.508 4.858 4.350 -0.000 0.000 0.284 172 T C -0.216 174.549 174.700 0.109 0.000 1.010 172 T CA -0.908 61.225 62.100 0.054 0.000 1.025 172 T CB 1.787 70.660 68.868 0.007 0.000 1.079 172 T HN 0.312 nan 8.240 nan 0.000 0.516 173 K N 1.963 122.451 120.400 0.145 0.000 2.413 173 K HA 0.445 4.765 4.320 -0.000 0.000 0.257 173 K C -1.061 175.622 176.600 0.138 0.000 0.946 173 K CA -0.815 55.538 56.287 0.110 0.000 0.823 173 K CB 1.074 33.610 32.500 0.059 0.000 1.109 173 K HN 0.696 nan 8.250 nan 0.000 0.427 174 I N 5.572 126.181 120.570 0.066 0.000 2.281 174 I HA 0.097 4.267 4.170 -0.000 0.000 0.293 174 I C 0.292 176.357 176.117 -0.085 0.000 1.085 174 I CA -0.476 60.754 61.300 -0.117 0.000 1.257 174 I CB 0.705 38.613 38.000 -0.154 0.000 1.430 174 I HN 0.527 nan 8.210 nan 0.000 0.489 175 K N 4.045 124.396 120.400 -0.081 0.000 2.274 175 K HA 0.279 4.599 4.320 -0.000 0.000 0.255 175 K C 0.244 176.811 176.600 -0.057 0.000 1.005 175 K CA -0.171 56.085 56.287 -0.052 0.000 0.864 175 K CB 0.338 32.812 32.500 -0.043 0.000 1.013 175 K HN 0.673 nan 8.250 nan 0.000 0.519 176 A N 0.519 123.316 122.820 -0.039 0.000 2.304 176 A HA 0.700 5.020 4.320 -0.000 0.000 0.323 176 A C 0.140 177.702 177.584 -0.036 0.000 1.195 176 A CA 0.244 52.260 52.037 -0.036 0.000 0.826 176 A CB 0.677 19.662 19.000 -0.024 0.000 1.184 176 A HN 0.763 nan 8.150 nan 0.000 0.496 177 G N 0.632 109.409 108.800 -0.038 0.000 2.462 177 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.685 177 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.685 177 G C -0.019 174.855 174.900 -0.043 0.000 1.295 177 G CA -0.163 44.916 45.100 -0.036 0.000 0.941 177 G HN 0.722 nan 8.290 nan 0.000 0.554 178 Q N -0.043 119.734 119.800 -0.039 0.000 2.415 178 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 178 Q C 2.435 178.409 176.000 -0.045 0.000 0.946 178 Q CA 0.808 56.586 55.803 -0.041 0.000 0.951 178 Q CB -0.020 28.697 28.738 -0.035 0.000 1.026 178 Q HN 0.908 nan 8.270 nan 0.000 0.510 179 G N 0.520 109.292 108.800 -0.046 0.000 2.469 179 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 179 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 179 G C 1.330 176.201 174.900 -0.049 0.000 1.136 179 G CA 1.037 46.111 45.100 -0.044 0.000 0.759 179 G HN 0.378 nan 8.290 nan 0.000 0.562 180 S N 1.144 116.806 115.700 -0.065 0.000 2.435 180 S HA -0.283 4.187 4.470 -0.000 0.000 0.250 180 S C 2.711 177.277 174.600 -0.057 0.000 1.065 180 S CA 2.645 60.796 58.200 -0.082 0.000 1.243 180 S CB -0.864 62.282 63.200 -0.089 0.000 1.158 180 S HN 0.900 nan 8.310 nan 0.000 0.430 181 A N 0.899 123.691 122.820 -0.047 0.000 2.093 181 A HA -0.112 4.208 4.320 -0.000 0.000 0.222 181 A C 2.006 179.573 177.584 -0.028 0.000 1.162 181 A CA 1.688 53.705 52.037 -0.034 0.000 0.655 181 A CB -0.501 18.481 19.000 -0.031 0.000 0.805 181 A HN 0.709 nan 8.150 nan 0.000 0.461 182 R N -1.761 118.721 120.500 -0.031 0.000 2.552 182 R HA 0.326 4.666 4.340 -0.000 0.000 0.314 182 R C 0.973 177.264 176.300 -0.015 0.000 1.041 182 R CA 0.417 56.502 56.100 -0.025 0.000 1.076 182 R CB 0.093 30.372 30.300 -0.035 0.000 1.290 182 R HN 0.615 nan 8.270 nan 0.000 0.563 183 G N 1.844 110.637 108.800 -0.012 0.000 2.132 183 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.234 183 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.234 183 G C 0.285 175.194 174.900 0.015 0.000 0.989 183 G CA -0.267 44.837 45.100 0.007 0.000 0.676 183 G HN 0.356 nan 8.290 nan 0.000 0.522 184 R N -0.137 120.358 120.500 -0.007 0.000 2.997 184 R HA 0.326 4.666 4.340 -0.000 0.000 0.358 184 R C 1.557 177.835 176.300 -0.036 0.000 1.191 184 R CA -0.024 56.077 56.100 0.001 0.000 1.113 184 R CB 0.449 30.744 30.300 -0.008 0.000 1.433 184 R HN 0.304 nan 8.270 nan 0.000 0.584 185 K N 0.322 120.674 120.400 -0.080 0.000 2.148 185 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 185 K C -0.183 176.209 176.600 -0.347 0.000 1.050 185 K CA 1.326 57.446 56.287 -0.280 0.000 0.942 185 K CB 0.243 32.453 32.500 -0.485 0.000 0.724 185 K HN 0.146 nan 8.250 nan 0.000 0.446 186 Y N -0.384 119.914 120.300 -0.004 0.000 2.596 186 Y HA 0.371 4.921 4.550 -0.000 0.000 0.326 186 Y C -0.250 175.648 175.900 -0.003 0.000 1.167 186 Y CA -1.063 57.035 58.100 -0.003 0.000 1.246 186 Y CB 1.494 39.954 38.460 -0.001 0.000 1.347 186 Y HN -0.029 nan 8.280 nan 0.000 0.515 187 R N 0.674 121.295 120.500 0.202 0.000 2.725 187 R HA 0.555 4.895 4.340 -0.000 0.000 0.254 187 R C -2.184 174.163 176.300 0.077 0.000 1.076 187 R CA -1.004 55.156 56.100 0.099 0.000 0.940 187 R CB 1.312 31.647 30.300 0.060 0.000 1.260 187 R HN 0.809 nan 8.270 nan 0.000 0.466 188 R N 2.259 122.786 120.500 0.045 0.000 2.584 188 R HA 0.616 4.956 4.340 -0.000 0.000 0.276 188 R C -2.650 173.657 176.300 0.011 0.000 1.046 188 R CA -1.945 54.170 56.100 0.025 0.000 0.906 188 R CB 1.738 32.047 30.300 0.014 0.000 1.215 188 R HN 0.512 nan 8.270 nan 0.000 0.449 189 P HA -0.016 nan 4.420 nan 0.000 0.267 189 P C -0.843 176.451 177.300 -0.010 0.000 1.195 189 P CA 0.021 63.109 63.100 -0.020 0.000 0.773 189 P CB 0.501 32.179 31.700 -0.036 0.000 0.837 190 A N 1.692 124.501 122.820 -0.018 0.000 2.301 190 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 190 A C 0.906 178.516 177.584 0.045 0.000 1.185 190 A CA 0.132 52.180 52.037 0.018 0.000 0.830 190 A CB 0.086 19.102 19.000 0.028 0.000 1.112 190 A HN 0.590 nan 8.150 nan 0.000 0.508 191 S N 3.271 119.021 115.700 0.084 0.000 4.213 191 S HA 0.572 5.042 4.470 -0.000 0.000 0.205 191 S C 0.383 175.050 174.600 0.110 0.000 1.008 191 S CA -0.375 57.908 58.200 0.139 0.000 1.742 191 S CB -0.623 62.627 63.200 0.083 0.000 0.754 191 S HN 0.552 nan 8.310 nan 0.000 0.715 192 I N 1.947 122.493 120.570 -0.039 0.000 2.638 192 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 192 I C -0.490 175.401 176.117 -0.376 0.000 1.088 192 I CA -0.432 60.675 61.300 -0.323 0.000 1.397 192 I CB 0.903 38.560 38.000 -0.571 0.000 1.414 192 I HN 0.423 nan 8.210 nan 0.000 0.566 193 L N 6.990 127.925 121.223 -0.481 0.000 2.307 193 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 193 L C -1.350 175.175 176.870 -0.576 0.000 1.023 193 L CA 0.179 54.810 54.840 -0.349 0.000 0.810 193 L CB 0.786 42.689 42.059 -0.261 0.000 1.231 193 L HN 0.242 nan 8.230 nan 0.000 0.423 194 F N 4.923 124.798 119.950 -0.126 0.000 2.426 194 F HA 0.581 5.108 4.527 -0.000 0.000 0.348 194 F C -0.224 175.480 175.800 -0.159 0.000 1.124 194 F CA -0.733 57.183 58.000 -0.140 0.000 1.008 194 F CB 1.835 40.847 39.000 0.021 0.000 1.139 194 F HN 0.112 nan 8.300 nan 0.000 0.452 195 V N 3.041 122.869 119.914 -0.144 0.000 2.376 195 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 195 V C 0.120 176.197 176.094 -0.028 0.000 1.015 195 V CA -0.688 61.511 62.300 -0.167 0.000 0.834 195 V CB 1.149 32.679 31.823 -0.488 0.000 1.001 195 V HN 0.906 nan 8.190 nan 0.000 0.428 196 T N 0.978 115.579 114.554 0.078 0.000 2.898 196 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 196 T C 0.950 175.714 174.700 0.106 0.000 1.059 196 T CA 0.264 62.444 62.100 0.134 0.000 0.958 196 T CB 1.803 70.781 68.868 0.183 0.000 1.594 196 T HN 0.436 nan 8.240 nan 0.000 0.598 197 S N -1.459 114.306 115.700 0.108 0.000 2.741 197 S HA 0.153 4.623 4.470 -0.000 0.000 0.245 197 S C 0.954 175.594 174.600 0.067 0.000 1.083 197 S CA 0.089 58.341 58.200 0.088 0.000 0.873 197 S CB -0.182 63.073 63.200 0.092 0.000 0.814 197 S HN 0.648 nan 8.310 nan 0.000 0.476 198 D N 1.148 121.586 120.400 0.063 0.000 2.338 198 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 198 D C 0.137 176.460 176.300 0.037 0.000 0.967 198 D CA 0.753 54.779 54.000 0.044 0.000 0.896 198 D CB 0.440 41.262 40.800 0.038 0.000 1.028 198 D HN 0.560 nan 8.370 nan 0.000 0.493 199 E N -0.315 119.909 120.200 0.041 0.000 2.412 199 E HA 0.386 4.736 4.350 -0.000 0.000 0.279 199 E C -2.811 173.815 176.600 0.044 0.000 0.984 199 E CA -1.910 54.510 56.400 0.032 0.000 0.788 199 E CB 2.454 32.163 29.700 0.016 0.000 1.277 199 E HN -0.215 nan 8.360 nan 0.000 0.455 200 P HA 0.006 nan 4.420 nan 0.000 0.271 200 P C -0.465 176.854 177.300 0.031 0.000 1.216 200 P CA -0.256 62.875 63.100 0.051 0.000 0.771 200 P CB 0.724 32.447 31.700 0.038 0.000 0.864 201 S N 2.264 117.996 115.700 0.054 0.000 2.643 201 S HA -0.030 4.440 4.470 -0.000 0.000 0.329 201 S C 1.185 175.727 174.600 -0.098 0.000 1.193 201 S CA 0.194 58.369 58.200 -0.042 0.000 1.293 201 S CB -1.065 62.103 63.200 -0.054 0.000 1.205 201 S HN 0.388 nan 8.310 nan 0.000 0.550 202 T N 4.820 119.314 114.554 -0.099 0.000 2.833 202 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 202 T C 2.066 176.688 174.700 -0.130 0.000 1.054 202 T CA 1.396 63.442 62.100 -0.091 0.000 1.135 202 T CB -0.293 68.527 68.868 -0.080 0.000 0.869 202 T HN 0.753 nan 8.240 nan 0.000 0.466 203 A N 0.913 123.614 122.820 -0.199 0.000 2.014 203 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 203 A C 2.499 179.932 177.584 -0.252 0.000 1.163 203 A CA 1.392 53.292 52.037 -0.228 0.000 0.652 203 A CB -0.661 18.156 19.000 -0.304 0.000 0.808 203 A HN 0.500 nan 8.150 nan 0.000 0.449 204 A N 0.707 123.331 122.820 -0.327 0.000 1.943 204 A HA 0.029 4.349 4.320 -0.000 0.000 0.213 204 A C 2.140 179.591 177.584 -0.223 0.000 1.181 204 A CA 1.010 52.773 52.037 -0.456 0.000 0.653 204 A CB -0.461 17.923 19.000 -1.026 0.000 0.833 204 A HN 0.648 nan 8.150 nan 0.000 0.451 205 R N 0.365 120.796 120.500 -0.115 0.000 2.159 205 R HA -0.266 4.074 4.340 -0.000 0.000 0.249 205 R C 1.543 177.845 176.300 0.003 0.000 1.136 205 R CA 2.300 58.391 56.100 -0.014 0.000 0.951 205 R CB -0.962 29.331 30.300 -0.012 0.000 0.876 205 R HN 0.405 nan 8.270 nan 0.000 0.440 206 N N 0.267 118.955 118.700 -0.020 0.000 2.609 206 N HA 0.041 4.780 4.740 -0.000 0.000 0.190 206 N C -0.153 175.365 175.510 0.012 0.000 1.157 206 N CA 0.117 53.164 53.050 -0.006 0.000 0.918 206 N CB -0.005 38.471 38.487 -0.018 0.000 0.978 206 N HN 0.218 nan 8.380 nan 0.000 0.448 207 L N 1.140 122.381 121.223 0.028 0.000 2.499 207 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 207 L C 0.474 177.393 176.870 0.081 0.000 1.195 207 L CA -0.717 54.166 54.840 0.072 0.000 0.882 207 L CB 0.293 42.427 42.059 0.125 0.000 1.133 207 L HN 0.144 nan 8.230 nan 0.000 0.483 208 A N 3.613 126.471 122.820 0.062 0.000 2.540 208 A HA 0.244 4.564 4.320 -0.000 0.000 0.268 208 A C 1.381 178.996 177.584 0.051 0.000 1.061 208 A CA 0.776 52.837 52.037 0.040 0.000 0.821 208 A CB -0.800 18.212 19.000 0.020 0.000 0.970 208 A HN 1.219 nan 8.150 nan 0.000 0.524 209 G N 1.100 109.927 108.800 0.045 0.000 2.189 209 G HA2 0.079 4.039 3.960 -0.000 0.000 0.267 209 G HA3 0.079 4.039 3.960 -0.000 0.000 0.267 209 G C 0.646 175.594 174.900 0.079 0.000 0.975 209 G CA 0.806 45.936 45.100 0.049 0.000 0.644 209 G HN 2.216 nan 8.290 nan 0.000 0.537 210 A N -0.590 122.303 122.820 0.122 0.000 2.287 210 A HA 0.636 4.956 4.320 -0.000 0.000 0.273 210 A C -0.016 177.660 177.584 0.153 0.000 1.091 210 A CA 0.114 52.264 52.037 0.188 0.000 0.817 210 A CB 0.632 19.876 19.000 0.406 0.000 1.069 210 A HN 0.247 nan 8.150 nan 0.000 0.492 211 D N 0.115 120.615 120.400 0.167 0.000 2.936 211 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 211 D C -0.851 175.549 176.300 0.167 0.000 1.248 211 D CA -0.058 54.013 54.000 0.118 0.000 0.903 211 D CB 1.965 42.799 40.800 0.056 0.000 1.544 211 D HN 0.498 nan 8.370 nan 0.000 0.543 212 V N -0.415 119.588 119.914 0.148 0.000 2.612 212 V HA 1.001 5.121 4.120 -0.000 0.000 0.301 212 V C -0.227 175.914 176.094 0.079 0.000 1.046 212 V CA -0.350 62.046 62.300 0.160 0.000 0.946 212 V CB 1.326 33.225 31.823 0.127 0.000 1.003 212 V HN 0.669 nan 8.190 nan 0.000 0.459 213 A N 2.785 125.641 122.820 0.060 0.000 2.583 213 A HA 0.885 5.205 4.320 -0.000 0.000 0.289 213 A C -0.333 177.262 177.584 0.019 0.000 1.151 213 A CA -0.621 51.426 52.037 0.017 0.000 0.695 213 A CB 1.758 20.742 19.000 -0.026 0.000 1.290 213 A HN 0.933 nan 8.150 nan 0.000 0.419 214 T N 0.455 115.018 114.554 0.015 0.000 2.841 214 T HA 0.533 4.883 4.350 -0.000 0.000 0.283 214 T C 1.144 175.863 174.700 0.032 0.000 1.000 214 T CA 0.376 62.494 62.100 0.031 0.000 0.977 214 T CB 1.531 70.420 68.868 0.035 0.000 0.979 214 T HN 1.377 nan 8.240 nan 0.000 0.446 215 A N 2.105 124.961 122.820 0.060 0.000 2.178 215 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 215 A C 2.159 179.789 177.584 0.076 0.000 1.157 215 A CA 1.847 53.940 52.037 0.093 0.000 0.689 215 A CB -0.554 18.532 19.000 0.144 0.000 0.787 215 A HN 0.795 nan 8.150 nan 0.000 0.465 216 S N -0.170 115.562 115.700 0.054 0.000 2.456 216 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 216 S C 1.274 175.893 174.600 0.032 0.000 1.035 216 S CA 0.618 58.844 58.200 0.043 0.000 0.940 216 S CB -0.197 63.025 63.200 0.037 0.000 0.799 216 S HN 0.821 nan 8.310 nan 0.000 0.508 217 E N 0.909 121.125 120.200 0.027 0.000 2.601 217 E HA 0.374 4.724 4.350 -0.000 0.000 0.219 217 E C 0.139 176.746 176.600 0.013 0.000 0.964 217 E CA -0.384 56.027 56.400 0.018 0.000 1.050 217 E CB 0.303 30.012 29.700 0.016 0.000 1.068 217 E HN 0.230 nan 8.360 nan 0.000 0.496 218 V N 3.052 122.973 119.914 0.012 0.000 2.644 218 V HA -0.031 4.089 4.120 -0.000 0.000 0.305 218 V C -0.348 175.745 176.094 -0.002 0.000 1.053 218 V CA 0.383 62.681 62.300 -0.004 0.000 1.186 218 V CB -0.129 31.679 31.823 -0.024 0.000 0.895 218 V HN 0.558 nan 8.190 nan 0.000 0.490 219 N N 3.725 122.421 118.700 -0.007 0.000 2.879 219 N HA 0.414 5.154 4.740 -0.000 0.000 0.329 219 N C 0.624 176.129 175.510 -0.009 0.000 1.337 219 N CA -0.004 53.043 53.050 -0.005 0.000 0.844 219 N CB 0.475 38.962 38.487 -0.001 0.000 1.236 219 N HN 0.420 nan 8.380 nan 0.000 0.601 220 T N -0.728 113.822 114.554 -0.007 0.000 2.915 220 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 220 T C 1.149 175.848 174.700 -0.003 0.000 1.071 220 T CA 1.036 63.132 62.100 -0.007 0.000 1.132 220 T CB -0.253 68.612 68.868 -0.006 0.000 0.878 220 T HN 0.445 nan 8.240 nan 0.000 0.479 221 E N 1.396 121.595 120.200 -0.000 0.000 2.015 221 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 221 E C 2.091 178.693 176.600 0.003 0.000 0.991 221 E CA 1.613 58.016 56.400 0.003 0.000 0.802 221 E CB -0.130 29.573 29.700 0.005 0.000 0.759 221 E HN 0.686 nan 8.360 nan 0.000 0.447 222 D N 0.690 121.088 120.400 -0.004 0.000 2.144 222 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 222 D C 1.849 178.135 176.300 -0.023 0.000 0.984 222 D CA 0.631 54.623 54.000 -0.012 0.000 0.834 222 D CB -0.330 40.457 40.800 -0.022 0.000 0.955 222 D HN 0.058 nan 8.370 nan 0.000 0.465 223 L N 0.002 121.211 121.223 -0.022 0.000 2.093 223 L HA 0.182 4.522 4.340 -0.000 0.000 0.208 223 L C 1.365 178.235 176.870 0.001 0.000 1.085 223 L CA 1.178 56.007 54.840 -0.020 0.000 0.755 223 L CB -0.635 41.416 42.059 -0.014 0.000 0.904 223 L HN 0.235 nan 8.230 nan 0.000 0.435 224 A N -0.517 122.308 122.820 0.008 0.000 3.308 224 A HA 0.446 4.766 4.320 -0.000 0.000 0.275 224 A C -2.421 175.177 177.584 0.023 0.000 0.950 224 A CA -1.023 51.028 52.037 0.023 0.000 0.987 224 A CB -0.477 18.533 19.000 0.017 0.000 1.146 224 A HN 0.016 nan 8.150 nan 0.000 0.488 225 P HA -0.078 nan 4.420 nan 0.000 0.267 225 P C 1.039 178.349 177.300 0.017 0.000 1.175 225 P CA 2.218 65.331 63.100 0.021 0.000 0.763 225 P CB 0.368 32.084 31.700 0.026 0.000 0.795 226 G N 2.170 110.977 108.800 0.012 0.000 2.321 226 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.287 226 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.287 226 G C 0.997 175.902 174.900 0.009 0.000 1.018 226 G CA 0.733 45.838 45.100 0.009 0.000 0.855 226 G HN 1.089 nan 8.290 nan 0.000 0.507 227 G N -1.886 106.921 108.800 0.010 0.000 2.189 227 G HA2 0.105 4.065 3.960 -0.000 0.000 0.267 227 G HA3 0.105 4.065 3.960 -0.000 0.000 0.267 227 G C 0.772 175.680 174.900 0.013 0.000 0.975 227 G CA 1.368 46.474 45.100 0.010 0.000 0.644 227 G HN 2.335 nan 8.290 nan 0.000 0.537 228 A N 1.134 123.965 122.820 0.018 0.000 2.309 228 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 228 A C -1.768 175.839 177.584 0.038 0.000 1.206 228 A CA -1.021 51.031 52.037 0.025 0.000 0.850 228 A CB 0.830 19.845 19.000 0.024 0.000 1.118 228 A HN 0.202 nan 8.150 nan 0.000 0.523 229 P HA 0.495 nan 4.420 nan 0.000 0.279 229 P C 0.472 177.812 177.300 0.066 0.000 1.252 229 P CA 0.688 63.813 63.100 0.041 0.000 0.811 229 P CB 1.016 32.733 31.700 0.029 0.000 1.035 230 G N 0.260 109.099 108.800 0.065 0.000 2.600 230 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.251 230 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.251 230 G C -0.284 174.672 174.900 0.094 0.000 1.142 230 G CA -0.672 44.475 45.100 0.079 0.000 0.994 230 G HN 0.651 nan 8.290 nan 0.000 0.511 231 R N 0.180 120.691 120.500 0.020 0.000 2.368 231 R HA 0.550 4.890 4.340 -0.000 0.000 0.302 231 R C 0.521 176.560 176.300 -0.436 0.000 1.002 231 R CA -1.062 54.971 56.100 -0.111 0.000 0.929 231 R CB 0.645 30.943 30.300 -0.003 0.000 1.073 231 R HN 0.396 nan 8.270 nan 0.000 0.464 232 L N 3.992 124.607 121.223 -1.012 0.000 2.615 232 L HA 0.079 4.419 4.340 -0.000 0.000 0.271 232 L C -0.808 175.752 176.870 -0.516 0.000 1.183 232 L CA 1.375 55.764 54.840 -0.753 0.000 0.933 232 L CB 0.516 42.075 42.059 -0.833 0.000 1.199 232 L HN 0.625 nan 8.230 nan 0.000 0.487 233 T N 3.974 118.306 114.554 -0.370 0.000 2.930 233 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 233 T C -1.038 173.482 174.700 -0.300 0.000 1.052 233 T CA -0.418 61.479 62.100 -0.339 0.000 1.017 233 T CB 2.040 70.798 68.868 -0.184 0.000 1.137 233 T HN 0.521 nan 8.240 nan 0.000 0.511 234 V N 2.443 122.131 119.914 -0.378 0.000 2.567 234 V HA 0.691 4.811 4.120 -0.000 0.000 0.298 234 V C -1.736 174.249 176.094 -0.181 0.000 1.047 234 V CA -0.690 61.464 62.300 -0.243 0.000 0.880 234 V CB 0.240 31.840 31.823 -0.371 0.000 1.009 234 V HN 0.718 nan 8.190 nan 0.000 0.429 235 F N 3.051 122.899 119.950 -0.170 0.000 2.377 235 F HA 0.741 5.268 4.527 0.000 0.000 0.335 235 F C 1.044 176.772 175.800 -0.120 0.000 1.099 235 F CA -0.439 57.501 58.000 -0.101 0.000 1.072 235 F CB 1.543 40.509 39.000 -0.056 0.000 1.417 235 F HN 0.461 nan 8.300 nan 0.000 0.495 236 T N -0.336 114.332 114.554 0.189 0.000 2.918 236 T HA 0.197 4.547 4.350 -0.000 0.000 0.286 236 T C 0.842 175.610 174.700 0.114 0.000 1.026 236 T CA -0.391 61.773 62.100 0.107 0.000 1.031 236 T CB 1.528 70.476 68.868 0.134 0.000 1.046 236 T HN 0.650 nan 8.240 nan 0.000 0.479 237 E N 2.030 122.275 120.200 0.075 0.000 2.086 237 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 237 E C 1.926 178.555 176.600 0.048 0.000 1.012 237 E CA 2.427 58.853 56.400 0.043 0.000 0.812 237 E CB -0.401 29.323 29.700 0.039 0.000 0.743 237 E HN 0.460 nan 8.360 nan 0.000 0.453 238 S N -0.338 115.404 115.700 0.070 0.000 2.387 238 S HA 0.044 4.514 4.470 -0.000 0.000 0.226 238 S C 1.907 176.567 174.600 0.098 0.000 1.026 238 S CA 0.691 58.934 58.200 0.071 0.000 0.972 238 S CB -0.444 62.798 63.200 0.069 0.000 0.814 238 S HN 0.548 nan 8.310 nan 0.000 0.477 239 A N 1.997 124.900 122.820 0.139 0.000 1.859 239 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 239 A C 2.070 179.804 177.584 0.250 0.000 1.198 239 A CA 1.442 53.603 52.037 0.206 0.000 0.629 239 A CB -1.128 18.022 19.000 0.250 0.000 0.830 239 A HN 0.455 nan 8.150 nan 0.000 0.446 240 L N -0.949 120.402 121.223 0.214 0.000 2.103 240 L HA -0.309 4.031 4.340 -0.000 0.000 0.215 240 L C 2.820 179.696 176.870 0.009 0.000 1.080 240 L CA 1.740 56.569 54.840 -0.017 0.000 0.764 240 L CB -0.387 41.552 42.059 -0.200 0.000 0.890 240 L HN 0.493 nan 8.230 nan 0.000 0.435 241 A N -1.253 121.588 122.820 0.036 0.000 1.970 241 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 241 A C 2.064 179.685 177.584 0.061 0.000 1.170 241 A CA 1.118 53.175 52.037 0.034 0.000 0.645 241 A CB -0.269 18.745 19.000 0.025 0.000 0.816 241 A HN 0.499 nan 8.150 nan 0.000 0.447 242 E N -0.399 119.853 120.200 0.087 0.000 2.046 242 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 242 E C 2.016 178.676 176.600 0.101 0.000 0.982 242 E CA 1.000 57.452 56.400 0.088 0.000 0.800 242 E CB -0.221 29.536 29.700 0.096 0.000 0.756 242 E HN 0.323 nan 8.360 nan 0.000 0.449 243 V N 1.729 121.736 119.914 0.155 0.000 2.231 243 V HA -0.385 3.735 4.120 -0.000 0.000 0.250 243 V C 2.426 178.582 176.094 0.102 0.000 1.058 243 V CA 2.160 64.565 62.300 0.175 0.000 1.022 243 V CB -0.890 31.142 31.823 0.349 0.000 0.640 243 V HN 0.391 nan 8.190 nan 0.000 0.445 244 A N -0.652 122.237 122.820 0.114 0.000 1.984 244 A HA -0.380 3.940 4.320 -0.000 0.000 0.224 244 A C 2.004 179.610 177.584 0.037 0.000 1.256 244 A CA 2.663 54.747 52.037 0.079 0.000 0.679 244 A CB -0.688 18.355 19.000 0.072 0.000 0.829 244 A HN 0.748 nan 8.150 nan 0.000 0.483 245 E N -0.923 119.300 120.200 0.037 0.000 2.481 245 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 245 E C 0.764 177.373 176.600 0.015 0.000 1.047 245 E CA -0.284 56.130 56.400 0.023 0.000 0.867 245 E CB 0.090 29.806 29.700 0.025 0.000 0.858 245 E HN 0.455 nan 8.360 nan 0.000 0.513 246 R N 0.000 120.509 120.500 0.016 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.104 56.100 0.006 0.000 0.921 246 R CB 0.000 30.307 30.300 0.012 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535