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 3ggg_1_B DATA FIRST_RESID 18 DATA SEQUENCE MKNIIKILKS LSMQNVLIVG VGFMGGSFAK SLRRSGFKGK IYGYDINPES DATA SEQUENCE ISKAVDLGII DEGTTSIAKV EDFSPDFVML SSPVRTFREI AKKLSYILSE DATA SEQUENCE DATVTDQGSV KGKLVYDLEN ILGKRFVGGH PIAGTEKSGV EYSLDNLYEG DATA SEQUENCE KKVILTPTKK TDKKRLKLVK RVWEDVGGVV EYMSPELHDY VFGVVSHLPH DATA SEQUENCE AVAFALVDTL IHMSTPEVDL FKYPGGGFKD FTRIAKSDPI MWRDIFLENK DATA SEQUENCE ENVMKAIEGF EKSLNHLKEL IVREAEEELV EYLKEVKIKR 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.300 176.300 0.000 0.000 1.140 18 M CA 0.000 55.301 55.300 0.001 0.000 0.988 18 M CB 0.000 32.602 32.600 0.002 0.000 1.302 19 K N 0.760 121.159 120.400 -0.001 0.000 2.021 19 K HA 0.006 4.310 4.320 -0.026 0.000 0.205 19 K C 1.299 177.896 176.600 -0.005 0.000 1.047 19 K CA 1.990 58.275 56.287 -0.003 0.000 0.943 19 K CB -0.148 32.350 32.500 -0.003 0.000 0.725 19 K HN 0.467 nan 8.250 nan 0.000 0.439 20 N N 1.279 119.975 118.700 -0.007 0.000 2.103 20 N HA -0.257 4.468 4.740 -0.026 0.000 0.200 20 N C 1.815 177.319 175.510 -0.009 0.000 1.016 20 N CA 2.188 55.233 53.050 -0.009 0.000 0.890 20 N CB -0.641 37.841 38.487 -0.008 0.000 1.075 20 N HN 0.202 nan 8.380 nan 0.000 0.506 21 I N 0.962 121.529 120.570 -0.006 0.000 2.113 21 I HA -0.150 4.005 4.170 -0.026 0.000 0.238 21 I C 2.367 178.482 176.117 -0.004 0.000 1.070 21 I CA 0.699 61.997 61.300 -0.004 0.000 1.332 21 I CB -0.594 37.405 38.000 -0.001 0.000 1.044 21 I HN 0.067 nan 8.210 nan 0.000 0.402 22 I N 0.245 120.814 120.570 -0.002 0.000 2.185 22 I HA -0.381 3.773 4.170 -0.026 0.000 0.246 22 I C 2.503 178.617 176.117 -0.005 0.000 1.088 22 I CA 1.699 62.999 61.300 -0.001 0.000 1.347 22 I CB -0.312 37.689 38.000 0.002 0.000 1.041 22 I HN 0.207 nan 8.210 nan 0.000 0.415 23 K N 0.405 120.800 120.400 -0.009 0.000 2.031 23 K HA -0.095 4.210 4.320 -0.026 0.000 0.205 23 K C 2.024 178.614 176.600 -0.016 0.000 1.049 23 K CA 1.339 57.617 56.287 -0.014 0.000 0.939 23 K CB -0.129 32.361 32.500 -0.016 0.000 0.717 23 K HN 0.212 nan 8.250 nan 0.000 0.438 24 I N 1.061 121.622 120.570 -0.015 0.000 2.113 24 I HA -0.345 3.809 4.170 -0.026 0.000 0.242 24 I C 1.997 178.107 176.117 -0.011 0.000 1.064 24 I CA 1.014 62.305 61.300 -0.015 0.000 1.320 24 I CB -0.335 37.657 38.000 -0.013 0.000 1.028 24 I HN 0.126 nan 8.210 nan 0.000 0.406 25 L N 0.701 121.920 121.223 -0.006 0.000 2.046 25 L HA -0.222 4.102 4.340 -0.026 0.000 0.208 25 L C 2.470 179.339 176.870 -0.001 0.000 1.077 25 L CA 1.795 56.634 54.840 -0.000 0.000 0.747 25 L CB -1.355 40.706 42.059 0.003 0.000 0.896 25 L HN 0.281 nan 8.230 nan 0.000 0.432 26 K N -0.715 119.681 120.400 -0.008 0.000 2.009 26 K HA -0.182 4.122 4.320 -0.026 0.000 0.210 26 K C 2.291 178.884 176.600 -0.011 0.000 1.049 26 K CA 1.773 58.050 56.287 -0.018 0.000 0.929 26 K CB 0.009 32.492 32.500 -0.028 0.000 0.714 26 K HN 0.135 nan 8.250 nan 0.000 0.440 27 S N 1.095 116.790 115.700 -0.009 0.000 2.369 27 S HA -0.175 4.280 4.470 -0.026 0.000 0.225 27 S C 1.790 176.390 174.600 0.000 0.000 1.043 27 S CA 1.631 59.824 58.200 -0.011 0.000 1.074 27 S CB -0.318 62.859 63.200 -0.038 0.000 0.962 27 S HN 0.298 nan 8.310 nan 0.000 0.433 28 L N 0.926 122.148 121.223 -0.001 0.000 2.201 28 L HA -0.025 4.300 4.340 -0.026 0.000 0.212 28 L C 2.351 179.238 176.870 0.028 0.000 1.105 28 L CA 1.200 56.045 54.840 0.008 0.000 0.775 28 L CB -0.490 41.572 42.059 0.005 0.000 0.913 28 L HN 0.367 nan 8.230 nan 0.000 0.440 29 S N -0.811 114.907 115.700 0.030 0.000 2.575 29 S HA 0.146 4.600 4.470 -0.026 0.000 0.215 29 S C 0.950 175.591 174.600 0.068 0.000 0.966 29 S CA -0.113 58.116 58.200 0.049 0.000 0.911 29 S CB 0.115 63.338 63.200 0.039 0.000 0.780 29 S HN 0.352 nan 8.310 nan 0.000 0.514 30 M N 1.386 121.024 119.600 0.064 0.000 3.600 30 M HA 0.273 4.738 4.480 -0.026 0.000 0.397 30 M C 0.411 176.826 176.300 0.191 0.000 1.860 30 M CA -0.138 55.221 55.300 0.098 0.000 0.514 30 M CB 1.368 33.947 32.600 -0.035 0.000 1.473 30 M HN 0.160 nan 8.290 nan 0.000 0.485 31 Q N 0.424 120.302 119.800 0.130 0.000 2.137 31 Q HA 0.100 4.425 4.340 -0.026 0.000 0.198 31 Q C 0.131 176.226 176.000 0.159 0.000 0.960 31 Q CA 0.789 56.647 55.803 0.092 0.000 0.847 31 Q CB 0.426 29.198 28.738 0.056 0.000 0.915 31 Q HN 0.485 nan 8.270 nan 0.000 0.448 32 N N 0.544 119.373 118.700 0.215 0.000 2.573 32 N HA 0.243 4.968 4.740 -0.026 0.000 0.262 32 N C -1.470 174.218 175.510 0.296 0.000 1.029 32 N CA -0.069 53.145 53.050 0.274 0.000 0.882 32 N CB 2.295 40.976 38.487 0.324 0.000 1.204 32 N HN -0.129 nan 8.380 nan 0.000 0.519 33 V N 2.429 122.500 119.914 0.262 0.000 2.481 33 V HA 0.368 4.473 4.120 -0.026 0.000 0.286 33 V C 0.009 176.249 176.094 0.244 0.000 1.042 33 V CA -0.713 61.728 62.300 0.236 0.000 0.928 33 V CB 1.689 33.553 31.823 0.069 0.000 0.986 33 V HN 0.412 nan 8.190 nan 0.000 0.462 34 L N 6.561 127.928 121.223 0.241 0.000 2.305 34 L HA 0.602 4.926 4.340 -0.026 0.000 0.284 34 L C -0.466 176.506 176.870 0.169 0.000 1.013 34 L CA 0.094 55.070 54.840 0.227 0.000 0.819 34 L CB 1.267 43.453 42.059 0.212 0.000 1.227 34 L HN 0.531 nan 8.230 nan 0.000 0.417 35 I N 6.094 126.767 120.570 0.171 0.000 2.301 35 I HA 0.246 4.401 4.170 -0.026 0.000 0.292 35 I C -0.482 175.730 176.117 0.158 0.000 1.046 35 I CA -0.547 60.840 61.300 0.144 0.000 1.282 35 I CB 1.233 39.319 38.000 0.144 0.000 1.409 35 I HN 0.266 nan 8.210 nan 0.000 0.484 36 V N 6.258 126.248 119.914 0.127 0.000 2.368 36 V HA 0.562 4.666 4.120 -0.026 0.000 0.266 36 V C 0.652 176.809 176.094 0.104 0.000 1.045 36 V CA -0.322 62.081 62.300 0.173 0.000 0.899 36 V CB 0.597 32.521 31.823 0.168 0.000 1.006 36 V HN 1.052 nan 8.190 nan 0.000 0.470 37 G N 3.944 112.776 108.800 0.053 0.000 2.830 37 G HA2 -0.119 3.825 3.960 -0.026 0.000 0.298 37 G HA3 -0.119 3.825 3.960 -0.026 0.000 0.298 37 G C -0.605 174.333 174.900 0.063 0.000 1.031 37 G CA -0.486 44.639 45.100 0.041 0.000 1.179 37 G HN 0.761 nan 8.290 nan 0.000 0.527 38 V N 2.774 122.714 119.914 0.043 0.000 2.162 38 V HA 0.633 4.737 4.120 -0.026 0.000 0.255 38 V C 1.340 177.483 176.094 0.082 0.000 1.304 38 V CA 0.875 63.216 62.300 0.067 0.000 1.198 38 V CB 0.055 31.913 31.823 0.059 0.000 1.333 38 V HN 1.133 nan 8.190 nan 0.000 0.493 39 G N 0.626 109.492 108.800 0.110 0.000 3.234 39 G HA2 0.344 4.289 3.960 -0.026 0.000 0.159 39 G HA3 0.344 4.289 3.960 -0.026 0.000 0.159 39 G C 0.280 175.301 174.900 0.202 0.000 1.175 39 G CA -0.340 44.852 45.100 0.154 0.000 0.900 39 G HN 0.296 nan 8.290 nan 0.000 0.621 40 F N 0.431 120.451 119.950 0.116 0.000 2.113 40 F HA 0.013 4.524 4.527 -0.027 0.000 0.297 40 F C 2.567 178.450 175.800 0.138 0.000 1.103 40 F CA 1.930 60.007 58.000 0.129 0.000 1.248 40 F CB 0.024 39.096 39.000 0.121 0.000 0.999 40 F HN 0.024 nan 8.300 nan 0.000 0.475 41 M N 0.428 120.028 119.600 -0.000 0.000 2.200 41 M HA 0.045 4.509 4.480 -0.026 0.000 0.265 41 M C 2.546 178.917 176.300 0.118 0.000 1.066 41 M CA 1.344 56.629 55.300 -0.026 0.000 1.127 41 M CB -2.238 30.468 32.600 0.176 0.000 1.379 41 M HN 0.329 nan 8.290 nan 0.000 0.420 42 G N 0.024 108.902 108.800 0.129 0.000 2.402 42 G HA2 -0.086 3.859 3.960 -0.026 0.000 0.216 42 G HA3 -0.086 3.859 3.960 -0.026 0.000 0.216 42 G C 1.591 176.580 174.900 0.147 0.000 1.162 42 G CA 0.952 46.146 45.100 0.156 0.000 0.777 42 G HN 0.531 nan 8.290 nan 0.000 0.539 43 G N 0.627 109.474 108.800 0.080 0.000 2.418 43 G HA2 -0.138 3.807 3.960 -0.026 0.000 0.217 43 G HA3 -0.138 3.807 3.960 -0.026 0.000 0.217 43 G C 2.121 177.030 174.900 0.015 0.000 1.158 43 G CA 1.433 46.560 45.100 0.045 0.000 0.771 43 G HN 0.413 nan 8.290 nan 0.000 0.545 44 S N 0.220 115.885 115.700 -0.058 0.000 2.368 44 S HA -0.081 4.374 4.470 -0.026 0.000 0.225 44 S C 1.892 176.619 174.600 0.213 0.000 1.030 44 S CA 1.015 59.169 58.200 -0.077 0.000 0.999 44 S CB -0.374 62.576 63.200 -0.417 0.000 0.844 44 S HN 0.384 nan 8.310 nan 0.000 0.459 45 F N 2.621 122.700 119.950 0.215 0.000 2.095 45 F HA -0.167 4.345 4.527 -0.026 0.000 0.298 45 F C 2.373 178.157 175.800 -0.027 0.000 1.104 45 F CA 1.148 59.231 58.000 0.138 0.000 1.232 45 F CB -0.827 38.175 39.000 0.002 0.000 0.987 45 F HN 0.175 nan 8.300 nan 0.000 0.475 46 A N 0.200 123.003 122.820 -0.028 0.000 1.883 46 A HA -0.245 4.060 4.320 -0.026 0.000 0.217 46 A C 2.277 179.757 177.584 -0.172 0.000 1.186 46 A CA 2.096 54.045 52.037 -0.147 0.000 0.624 46 A CB -0.767 18.218 19.000 -0.025 0.000 0.822 46 A HN 0.472 nan 8.150 nan 0.000 0.444 47 K N -0.269 120.077 120.400 -0.092 0.000 2.057 47 K HA -0.077 4.228 4.320 -0.026 0.000 0.207 47 K C 2.391 178.932 176.600 -0.098 0.000 1.049 47 K CA 1.475 57.718 56.287 -0.073 0.000 0.931 47 K CB -0.230 32.249 32.500 -0.036 0.000 0.714 47 K HN 0.428 nan 8.250 nan 0.000 0.440 48 S N 1.410 117.050 115.700 -0.100 0.000 2.382 48 S HA -0.135 4.319 4.470 -0.026 0.000 0.228 48 S C 1.811 176.271 174.600 -0.233 0.000 1.027 48 S CA 0.938 59.084 58.200 -0.090 0.000 0.991 48 S CB -0.197 63.048 63.200 0.074 0.000 0.823 48 S HN 0.151 nan 8.310 nan 0.000 0.469 49 L N 1.662 122.613 121.223 -0.453 0.000 2.027 49 L HA 0.034 4.358 4.340 -0.026 0.000 0.206 49 L C 2.312 179.060 176.870 -0.204 0.000 1.074 49 L CA 1.700 56.221 54.840 -0.532 0.000 0.745 49 L CB -0.548 40.941 42.059 -0.950 0.000 0.898 49 L HN 0.057 nan 8.230 nan 0.000 0.433 50 R N -0.347 120.082 120.500 -0.119 0.000 2.081 50 R HA -0.171 4.153 4.340 -0.026 0.000 0.235 50 R C 2.535 178.819 176.300 -0.026 0.000 1.131 50 R CA 1.769 57.865 56.100 -0.008 0.000 0.960 50 R CB -0.429 29.856 30.300 -0.024 0.000 0.856 50 R HN 0.379 nan 8.270 nan 0.000 0.436 51 R N -0.128 120.343 120.500 -0.048 0.000 2.105 51 R HA -0.114 4.210 4.340 -0.026 0.000 0.239 51 R C 1.838 178.120 176.300 -0.031 0.000 1.135 51 R CA 1.967 58.046 56.100 -0.034 0.000 0.967 51 R CB -0.390 29.895 30.300 -0.027 0.000 0.861 51 R HN 0.363 nan 8.270 nan 0.000 0.442 52 S N -1.292 114.379 115.700 -0.048 0.000 2.555 52 S HA 0.083 4.537 4.470 -0.026 0.000 0.230 52 S C 1.193 175.781 174.600 -0.020 0.000 0.978 52 S CA 0.698 58.873 58.200 -0.041 0.000 0.934 52 S CB 0.290 63.444 63.200 -0.077 0.000 0.766 52 S HN 0.676 nan 8.310 nan 0.000 0.533 53 G N 0.281 109.078 108.800 -0.005 0.000 2.148 53 G HA2 -0.214 3.731 3.960 -0.026 0.000 0.203 53 G HA3 -0.214 3.731 3.960 -0.026 0.000 0.203 53 G C -0.148 174.752 174.900 0.000 0.000 0.993 53 G CA -0.213 44.880 45.100 -0.012 0.000 0.661 53 G HN 0.662 nan 8.290 nan 0.000 0.518 54 F N 1.909 121.776 119.950 -0.139 0.000 2.607 54 F HA 0.454 4.966 4.527 -0.025 0.000 0.374 54 F C 1.293 177.012 175.800 -0.134 0.000 1.104 54 F CA 0.704 58.610 58.000 -0.156 0.000 1.296 54 F CB 0.650 39.523 39.000 -0.212 0.000 1.085 54 F HN 0.002 nan 8.300 nan 0.000 0.584 55 K N 4.253 124.114 120.400 -0.898 0.000 2.374 55 K HA 0.222 4.526 4.320 -0.026 0.000 0.202 55 K C 0.969 177.059 176.600 -0.850 0.000 1.040 55 K CA 0.263 56.136 56.287 -0.690 0.000 1.085 55 K CB 0.682 32.959 32.500 -0.373 0.000 0.873 55 K HN 0.802 nan 8.250 nan 0.000 0.539 56 G N 1.350 109.213 108.800 -1.561 0.000 2.508 56 G HA2 0.147 4.092 3.960 -0.026 0.000 0.278 56 G HA3 0.147 4.092 3.960 -0.026 0.000 0.278 56 G C -0.351 174.298 174.900 -0.417 0.000 1.389 56 G CA -0.456 44.167 45.100 -0.796 0.000 1.050 56 G HN -0.073 nan 8.290 nan 0.000 0.522 57 K N -0.391 119.908 120.400 -0.167 0.000 2.144 57 K HA 0.413 4.717 4.320 -0.026 0.000 0.270 57 K C -0.626 175.862 176.600 -0.186 0.000 1.005 57 K CA -0.101 56.029 56.287 -0.261 0.000 0.932 57 K CB 1.616 33.874 32.500 -0.404 0.000 1.021 57 K HN 0.256 nan 8.250 nan 0.000 0.462 58 I N 3.246 123.605 120.570 -0.352 0.000 2.410 58 I HA 0.252 4.406 4.170 -0.026 0.000 0.286 58 I C -0.978 174.864 176.117 -0.458 0.000 1.009 58 I CA -0.911 60.243 61.300 -0.243 0.000 1.111 58 I CB 0.830 38.780 38.000 -0.084 0.000 1.262 58 I HN 0.410 nan 8.210 nan 0.000 0.443 59 Y N 3.394 123.616 120.300 -0.131 0.000 2.496 59 Y HA 0.753 5.287 4.550 -0.026 0.000 0.331 59 Y C 0.767 176.613 175.900 -0.090 0.000 1.140 59 Y CA -0.842 57.076 58.100 -0.303 0.000 1.166 59 Y CB 2.071 40.122 38.460 -0.681 0.000 1.249 59 Y HN 0.529 nan 8.280 nan 0.000 0.479 60 G N 0.600 109.486 108.800 0.142 0.000 2.495 60 G HA2 0.466 4.410 3.960 -0.026 0.000 0.318 60 G HA3 0.466 4.410 3.960 -0.026 0.000 0.318 60 G C -2.469 172.637 174.900 0.342 0.000 1.257 60 G CA -0.579 44.639 45.100 0.198 0.000 0.962 60 G HN 0.490 nan 8.290 nan 0.000 0.483 61 Y N 1.540 121.949 120.300 0.181 0.000 2.391 61 Y HA 0.684 5.218 4.550 -0.026 0.000 0.341 61 Y C -1.271 174.699 175.900 0.116 0.000 0.965 61 Y CA -1.346 56.857 58.100 0.171 0.000 1.067 61 Y CB 2.344 40.897 38.460 0.154 0.000 1.199 61 Y HN 0.513 nan 8.280 nan 0.000 0.450 62 D N 5.276 125.235 120.400 -0.735 0.000 2.655 62 D HA 0.234 4.858 4.640 -0.026 0.000 0.229 62 D C -0.031 175.944 176.300 -0.542 0.000 1.229 62 D CA -0.400 53.250 54.000 -0.583 0.000 0.807 62 D CB 2.492 43.180 40.800 -0.187 0.000 1.514 62 D HN 0.796 nan 8.370 nan 0.000 0.444 63 I N 1.250 121.609 120.570 -0.352 0.000 3.059 63 I HA -0.054 4.101 4.170 -0.026 0.000 0.270 63 I C 0.384 176.455 176.117 -0.076 0.000 1.238 63 I CA 0.426 61.627 61.300 -0.166 0.000 1.478 63 I CB 0.181 38.125 38.000 -0.093 0.000 1.097 63 I HN 0.148 nan 8.210 nan 0.000 0.455 64 N N 1.485 120.142 118.700 -0.071 0.000 2.437 64 N HA 0.179 4.903 4.740 -0.026 0.000 0.259 64 N C -1.823 173.679 175.510 -0.013 0.000 0.983 64 N CA -2.293 50.742 53.050 -0.025 0.000 0.937 64 N CB 1.606 40.087 38.487 -0.010 0.000 1.122 64 N HN -0.053 nan 8.380 nan 0.000 0.499 65 P HA -0.074 nan 4.420 nan 0.000 0.222 65 P C 0.752 178.066 177.300 0.025 0.000 1.153 65 P CA 0.746 63.858 63.100 0.021 0.000 0.798 65 P CB 0.712 32.428 31.700 0.026 0.000 0.796 66 E N 0.715 120.928 120.200 0.021 0.000 2.110 66 E HA -0.117 4.218 4.350 -0.026 0.000 0.193 66 E C 2.167 178.783 176.600 0.027 0.000 0.988 66 E CA 1.417 57.832 56.400 0.024 0.000 0.804 66 E CB -0.890 28.824 29.700 0.023 0.000 0.745 66 E HN 0.081 nan 8.360 nan 0.000 0.458 67 S N 0.093 115.808 115.700 0.025 0.000 2.370 67 S HA -0.146 4.308 4.470 -0.026 0.000 0.226 67 S C 1.808 176.428 174.600 0.033 0.000 1.033 67 S CA 1.170 59.388 58.200 0.030 0.000 1.011 67 S CB -0.225 62.987 63.200 0.019 0.000 0.852 67 S HN 0.258 nan 8.310 nan 0.000 0.457 68 I N 2.251 122.841 120.570 0.033 0.000 2.133 68 I HA -0.124 4.031 4.170 -0.026 0.000 0.238 68 I C 2.730 178.875 176.117 0.046 0.000 1.074 68 I CA 1.654 62.983 61.300 0.050 0.000 1.342 68 I CB -1.914 36.128 38.000 0.070 0.000 1.053 68 I HN 0.367 nan 8.210 nan 0.000 0.404 69 S N 1.152 116.876 115.700 0.041 0.000 2.368 69 S HA -0.201 4.253 4.470 -0.026 0.000 0.225 69 S C 1.961 176.577 174.600 0.026 0.000 1.030 69 S CA 0.987 59.208 58.200 0.035 0.000 0.999 69 S CB -0.569 62.649 63.200 0.031 0.000 0.844 69 S HN 0.371 nan 8.310 nan 0.000 0.459 70 K N 1.908 122.322 120.400 0.024 0.000 2.044 70 K HA -0.035 4.269 4.320 -0.026 0.000 0.210 70 K C 2.566 179.176 176.600 0.017 0.000 1.049 70 K CA 1.430 57.728 56.287 0.018 0.000 0.927 70 K CB -0.631 31.880 32.500 0.019 0.000 0.713 70 K HN 0.490 nan 8.250 nan 0.000 0.443 71 A N 0.845 123.679 122.820 0.024 0.000 1.898 71 A HA -0.115 4.190 4.320 -0.026 0.000 0.216 71 A C 2.378 179.969 177.584 0.012 0.000 1.181 71 A CA 1.382 53.432 52.037 0.021 0.000 0.620 71 A CB -0.640 18.379 19.000 0.032 0.000 0.819 71 A HN 0.080 nan 8.150 nan 0.000 0.442 72 V N 0.803 120.728 119.914 0.018 0.000 2.255 72 V HA -0.273 3.832 4.120 -0.026 0.000 0.247 72 V C 2.163 178.260 176.094 0.006 0.000 1.051 72 V CA 2.395 64.702 62.300 0.012 0.000 1.018 72 V CB -0.862 30.976 31.823 0.026 0.000 0.641 72 V HN 0.501 nan 8.190 nan 0.000 0.445 73 D N 0.010 120.414 120.400 0.008 0.000 2.182 73 D HA -0.118 4.507 4.640 -0.026 0.000 0.201 73 D C 1.812 178.110 176.300 -0.003 0.000 0.986 73 D CA 1.197 55.199 54.000 0.003 0.000 0.847 73 D CB -0.166 40.637 40.800 0.004 0.000 0.942 73 D HN 0.376 nan 8.370 nan 0.000 0.467 74 L N -0.703 120.517 121.223 -0.004 0.000 2.592 74 L HA 0.203 4.527 4.340 -0.026 0.000 0.227 74 L C 1.282 178.145 176.870 -0.012 0.000 1.127 74 L CA 0.152 54.987 54.840 -0.009 0.000 0.884 74 L CB -0.036 42.018 42.059 -0.008 0.000 1.065 74 L HN 0.049 nan 8.230 nan 0.000 0.457 75 G N 0.638 109.431 108.800 -0.013 0.000 2.249 75 G HA2 -0.297 3.647 3.960 -0.026 0.000 0.273 75 G HA3 -0.297 3.647 3.960 -0.026 0.000 0.273 75 G C 0.697 175.581 174.900 -0.026 0.000 1.036 75 G CA 0.621 45.708 45.100 -0.021 0.000 0.824 75 G HN 0.428 nan 8.290 nan 0.000 0.504 76 I N -0.232 120.325 120.570 -0.021 0.000 2.628 76 I HA 0.253 4.407 4.170 -0.026 0.000 0.255 76 I C 1.643 177.740 176.117 -0.032 0.000 1.119 76 I CA 0.906 62.193 61.300 -0.021 0.000 1.448 76 I CB -0.006 37.991 38.000 -0.005 0.000 1.133 76 I HN 0.502 nan 8.210 nan 0.000 0.438 77 I N -2.966 117.584 120.570 -0.033 0.000 2.740 77 I HA 0.350 4.504 4.170 -0.026 0.000 0.303 77 I C 0.133 176.196 176.117 -0.090 0.000 1.044 77 I CA -0.677 60.584 61.300 -0.065 0.000 1.064 77 I CB 1.986 39.966 38.000 -0.033 0.000 1.249 77 I HN -0.082 nan 8.210 nan 0.000 0.433 78 D N 2.066 122.359 120.400 -0.178 0.000 2.178 78 D HA -0.084 4.541 4.640 -0.026 0.000 0.202 78 D C 0.368 176.620 176.300 -0.079 0.000 0.974 78 D CA 1.663 55.559 54.000 -0.173 0.000 0.841 78 D CB 0.536 41.139 40.800 -0.329 0.000 0.953 78 D HN 0.744 nan 8.370 nan 0.000 0.478 79 E N -1.435 118.730 120.200 -0.059 0.000 2.393 79 E HA 0.439 4.774 4.350 -0.026 0.000 0.282 79 E C -1.419 175.226 176.600 0.075 0.000 1.096 79 E CA -0.584 55.851 56.400 0.059 0.000 0.866 79 E CB 1.158 30.946 29.700 0.148 0.000 1.232 79 E HN 0.052 nan 8.360 nan 0.000 0.431 80 G N 0.437 109.357 108.800 0.200 0.000 2.682 80 G HA2 0.693 4.637 3.960 -0.026 0.000 0.303 80 G HA3 0.693 4.637 3.960 -0.026 0.000 0.303 80 G C -1.239 173.904 174.900 0.405 0.000 1.341 80 G CA 0.166 45.450 45.100 0.306 0.000 0.784 80 G HN 0.531 nan 8.290 nan 0.000 0.497 81 T N -2.403 112.382 114.554 0.385 0.000 2.830 81 T HA 0.513 4.847 4.350 -0.026 0.000 0.322 81 T C 0.697 175.556 174.700 0.266 0.000 1.501 81 T CA 0.797 63.068 62.100 0.286 0.000 1.036 81 T CB 1.233 70.238 68.868 0.229 0.000 1.379 81 T HN 1.321 nan 8.240 nan 0.000 0.493 82 T N -0.613 114.054 114.554 0.188 0.000 3.069 82 T HA 0.352 4.687 4.350 -0.026 0.000 0.252 82 T C 0.735 175.599 174.700 0.273 0.000 1.053 82 T CA -0.002 62.192 62.100 0.157 0.000 0.964 82 T CB 0.181 69.094 68.868 0.074 0.000 1.005 82 T HN 0.450 nan 8.240 nan 0.000 0.532 83 S N 0.512 116.354 115.700 0.236 0.000 2.429 83 S HA 0.494 4.948 4.470 -0.026 0.000 0.302 83 S C 0.867 175.474 174.600 0.011 0.000 1.115 83 S CA -0.891 57.389 58.200 0.133 0.000 1.095 83 S CB 0.790 64.007 63.200 0.028 0.000 0.987 83 S HN 0.351 nan 8.310 nan 0.000 0.474 84 I N 5.840 126.352 120.570 -0.098 0.000 2.394 84 I HA -0.007 4.147 4.170 -0.026 0.000 0.251 84 I C 2.197 178.142 176.117 -0.287 0.000 1.136 84 I CA 1.747 62.787 61.300 -0.434 0.000 1.425 84 I CB -0.247 37.523 38.000 -0.384 0.000 1.079 84 I HN 0.808 nan 8.210 nan 0.000 0.425 85 A N 0.252 122.972 122.820 -0.167 0.000 1.933 85 A HA -0.271 4.033 4.320 -0.026 0.000 0.218 85 A C 2.337 179.797 177.584 -0.206 0.000 1.175 85 A CA 1.913 53.862 52.037 -0.146 0.000 0.628 85 A CB -0.632 18.313 19.000 -0.092 0.000 0.814 85 A HN 0.467 nan 8.150 nan 0.000 0.444 86 K N -0.146 120.109 120.400 -0.242 0.000 2.283 86 K HA -0.031 4.274 4.320 -0.026 0.000 0.202 86 K C 1.469 177.684 176.600 -0.642 0.000 1.048 86 K CA 1.137 57.203 56.287 -0.368 0.000 0.948 86 K CB -0.293 32.017 32.500 -0.316 0.000 0.742 86 K HN 0.176 nan 8.250 nan 0.000 0.458 87 V N 1.570 121.171 119.914 -0.522 0.000 2.380 87 V HA -0.285 3.820 4.120 -0.026 0.000 0.251 87 V C 2.231 178.094 176.094 -0.386 0.000 1.063 87 V CA 2.245 64.248 62.300 -0.495 0.000 1.055 87 V CB -0.522 31.144 31.823 -0.262 0.000 0.657 87 V HN 0.513 nan 8.190 nan 0.000 0.455 88 E N -0.170 119.861 120.200 -0.282 0.000 2.130 88 E HA -0.294 4.041 4.350 -0.026 0.000 0.196 88 E C 1.827 178.318 176.600 -0.181 0.000 0.998 88 E CA 1.574 57.868 56.400 -0.177 0.000 0.806 88 E CB -0.096 29.527 29.700 -0.129 0.000 0.738 88 E HN 0.631 nan 8.360 nan 0.000 0.459 89 D N -0.443 119.781 120.400 -0.293 0.000 2.219 89 D HA -0.137 4.487 4.640 -0.026 0.000 0.205 89 D C 1.426 177.650 176.300 -0.128 0.000 0.970 89 D CA 0.631 54.500 54.000 -0.217 0.000 0.851 89 D CB -0.108 40.540 40.800 -0.253 0.000 0.943 89 D HN 0.252 nan 8.370 nan 0.000 0.488 90 F N 1.152 120.919 119.950 -0.305 0.000 2.502 90 F HA 0.014 4.526 4.527 -0.026 0.000 0.298 90 F C 1.260 176.928 175.800 -0.220 0.000 1.111 90 F CA -0.222 57.448 58.000 -0.550 0.000 1.445 90 F CB -1.009 37.507 39.000 -0.808 0.000 1.081 90 F HN -0.275 nan 8.300 nan 0.000 0.558 91 S N 0.606 116.332 115.700 0.044 0.000 3.378 91 S HA -0.148 4.307 4.470 -0.026 0.000 0.365 91 S C -2.427 172.244 174.600 0.120 0.000 0.951 91 S CA -0.291 57.947 58.200 0.064 0.000 1.274 91 S CB -1.616 61.621 63.200 0.063 0.000 0.915 91 S HN 0.100 nan 8.310 nan 0.000 0.513 92 P HA 0.251 nan 4.420 nan 0.000 0.271 92 P C 0.463 177.843 177.300 0.133 0.000 1.216 92 P CA -0.180 63.024 63.100 0.175 0.000 0.776 92 P CB 0.554 32.354 31.700 0.166 0.000 0.881 93 D N 0.405 120.906 120.400 0.169 0.000 2.469 93 D HA 0.157 4.781 4.640 -0.026 0.000 0.213 93 D C -0.617 175.803 176.300 0.200 0.000 1.135 93 D CA -0.157 53.932 54.000 0.148 0.000 0.834 93 D CB -0.081 40.806 40.800 0.144 0.000 1.009 93 D HN 0.243 nan 8.370 nan 0.000 0.507 94 F N 1.045 121.015 119.950 0.032 0.000 2.787 94 F HA 0.441 4.952 4.527 -0.026 0.000 0.340 94 F C -1.904 173.885 175.800 -0.017 0.000 1.232 94 F CA -0.874 57.119 58.000 -0.011 0.000 1.051 94 F CB 1.622 40.606 39.000 -0.025 0.000 1.330 94 F HN -0.237 nan 8.300 nan 0.000 0.522 95 V N 6.859 126.540 119.914 -0.389 0.000 2.495 95 V HA 0.512 4.616 4.120 -0.026 0.000 0.298 95 V C -0.541 175.309 176.094 -0.408 0.000 1.031 95 V CA -0.642 61.522 62.300 -0.227 0.000 0.871 95 V CB 1.791 33.514 31.823 -0.167 0.000 0.988 95 V HN 0.730 nan 8.190 nan 0.000 0.432 96 M N 6.394 125.845 119.600 -0.248 0.000 2.043 96 M HA 0.526 4.990 4.480 -0.026 0.000 0.322 96 M C -1.171 174.981 176.300 -0.246 0.000 0.962 96 M CA -0.165 54.922 55.300 -0.356 0.000 0.927 96 M CB 0.894 33.202 32.600 -0.487 0.000 1.466 96 M HN 0.494 nan 8.290 nan 0.000 0.412 97 L N 4.245 125.271 121.223 -0.329 0.000 2.361 97 L HA 0.371 4.695 4.340 -0.026 0.000 0.278 97 L C 0.192 176.927 176.870 -0.224 0.000 1.113 97 L CA -0.052 54.533 54.840 -0.426 0.000 0.849 97 L CB 0.656 42.101 42.059 -1.023 0.000 1.155 97 L HN 0.871 nan 8.230 nan 0.000 0.452 98 S N 0.060 115.773 115.700 0.022 0.000 3.093 98 S HA 0.109 4.563 4.470 -0.026 0.000 0.251 98 S C 0.111 174.844 174.600 0.221 0.000 0.905 98 S CA -0.593 57.703 58.200 0.160 0.000 1.124 98 S CB 0.619 63.881 63.200 0.103 0.000 1.124 98 S HN 0.741 nan 8.310 nan 0.000 0.574 99 S N 1.509 117.418 115.700 0.349 0.000 2.719 99 S HA 0.726 5.181 4.470 -0.026 0.000 0.285 99 S C -3.099 171.585 174.600 0.140 0.000 1.137 99 S CA -1.663 56.672 58.200 0.223 0.000 1.012 99 S CB -0.337 62.988 63.200 0.209 0.000 1.134 99 S HN -0.021 nan 8.310 nan 0.000 0.544 100 P HA 0.167 nan 4.420 nan 0.000 0.269 100 P C 0.826 177.834 177.300 -0.488 0.000 1.209 100 P CA -0.290 62.679 63.100 -0.219 0.000 0.776 100 P CB 0.420 32.021 31.700 -0.165 0.000 0.876 101 V N 3.628 123.123 119.914 -0.698 0.000 2.490 101 V HA -0.222 3.882 4.120 -0.026 0.000 0.250 101 V C 1.973 177.554 176.094 -0.855 0.000 1.061 101 V CA 1.824 63.418 62.300 -1.176 0.000 1.064 101 V CB -0.668 30.690 31.823 -0.776 0.000 0.670 101 V HN 0.514 nan 8.190 nan 0.000 0.461 102 R N -0.113 120.118 120.500 -0.449 0.000 2.339 102 R HA -0.056 4.268 4.340 -0.026 0.000 0.199 102 R C 1.985 178.197 176.300 -0.147 0.000 1.018 102 R CA 1.261 57.211 56.100 -0.250 0.000 1.036 102 R CB -0.313 29.887 30.300 -0.165 0.000 0.899 102 R HN 0.754 nan 8.270 nan 0.000 0.473 103 T N -2.645 111.830 114.554 -0.131 0.000 3.081 103 T HA 0.035 4.370 4.350 -0.026 0.000 0.255 103 T C 1.417 176.229 174.700 0.186 0.000 1.113 103 T CA 0.201 62.325 62.100 0.042 0.000 1.082 103 T CB -0.092 68.831 68.868 0.092 0.000 0.939 103 T HN -0.052 nan 8.240 nan 0.000 0.506 104 F N 2.582 122.497 119.950 -0.059 0.000 2.102 104 F HA 0.185 4.696 4.527 -0.026 0.000 0.298 104 F C 2.626 178.364 175.800 -0.104 0.000 1.105 104 F CA 0.285 58.238 58.000 -0.079 0.000 1.239 104 F CB -0.857 38.077 39.000 -0.109 0.000 0.991 104 F HN 0.172 nan 8.300 nan 0.000 0.474 105 R N 0.070 120.625 120.500 0.092 0.000 2.094 105 R HA -0.241 4.083 4.340 -0.026 0.000 0.239 105 R C 2.106 178.396 176.300 -0.017 0.000 1.137 105 R CA 2.027 58.124 56.100 -0.004 0.000 0.943 105 R CB -0.624 29.665 30.300 -0.019 0.000 0.850 105 R HN 0.241 nan 8.270 nan 0.000 0.433 106 E N 1.016 121.223 120.200 0.011 0.000 2.107 106 E HA -0.098 4.236 4.350 -0.026 0.000 0.191 106 E C 1.841 178.442 176.600 0.002 0.000 0.982 106 E CA 0.942 57.346 56.400 0.007 0.000 0.809 106 E CB -0.159 29.555 29.700 0.024 0.000 0.756 106 E HN 0.278 nan 8.360 nan 0.000 0.459 107 I N 0.876 121.467 120.570 0.035 0.000 2.163 107 I HA -0.326 3.828 4.170 -0.026 0.000 0.243 107 I C 2.452 178.529 176.117 -0.068 0.000 1.085 107 I CA 1.319 62.631 61.300 0.020 0.000 1.347 107 I CB -0.473 37.582 38.000 0.091 0.000 1.044 107 I HN 0.280 nan 8.210 nan 0.000 0.408 108 A N 0.528 123.295 122.820 -0.088 0.000 1.883 108 A HA -0.283 4.021 4.320 -0.026 0.000 0.217 108 A C 2.306 179.763 177.584 -0.213 0.000 1.186 108 A CA 1.988 53.930 52.037 -0.158 0.000 0.624 108 A CB -0.605 18.285 19.000 -0.183 0.000 0.822 108 A HN 0.315 nan 8.150 nan 0.000 0.444 109 K N -0.551 119.734 120.400 -0.192 0.000 2.089 109 K HA -0.187 4.117 4.320 -0.026 0.000 0.210 109 K C 2.108 178.442 176.600 -0.444 0.000 1.048 109 K CA 1.709 57.828 56.287 -0.279 0.000 0.926 109 K CB -0.075 32.353 32.500 -0.120 0.000 0.714 109 K HN 0.258 nan 8.250 nan 0.000 0.448 110 K N 0.626 120.888 120.400 -0.230 0.000 2.062 110 K HA -0.042 4.262 4.320 -0.026 0.000 0.205 110 K C 2.129 178.594 176.600 -0.226 0.000 1.051 110 K CA 0.972 57.168 56.287 -0.152 0.000 0.941 110 K CB -0.245 32.212 32.500 -0.072 0.000 0.719 110 K HN 0.178 nan 8.250 nan 0.000 0.440 111 L N 1.718 122.806 121.223 -0.226 0.000 2.083 111 L HA -0.189 4.135 4.340 -0.026 0.000 0.209 111 L C 2.500 179.239 176.870 -0.217 0.000 1.083 111 L CA 1.503 56.229 54.840 -0.190 0.000 0.752 111 L CB -0.711 41.252 42.059 -0.160 0.000 0.899 111 L HN 0.215 nan 8.230 nan 0.000 0.433 112 S N -0.947 114.539 115.700 -0.356 0.000 2.419 112 S HA -0.222 4.232 4.470 -0.026 0.000 0.235 112 S C 1.789 176.245 174.600 -0.240 0.000 1.019 112 S CA 1.069 59.067 58.200 -0.337 0.000 0.982 112 S CB -0.728 62.210 63.200 -0.438 0.000 0.789 112 S HN 0.519 nan 8.310 nan 0.000 0.490 113 Y N 0.130 120.402 120.300 -0.046 0.000 2.365 113 Y HA 0.252 4.787 4.550 -0.025 0.000 0.293 113 Y C 2.122 177.993 175.900 -0.049 0.000 1.119 113 Y CA -0.200 57.874 58.100 -0.044 0.000 1.203 113 Y CB 0.015 38.447 38.460 -0.046 0.000 1.026 113 Y HN 0.275 nan 8.280 nan 0.000 0.549 114 I N -0.239 120.362 120.570 0.052 0.000 3.265 114 I HA 0.042 4.196 4.170 -0.026 0.000 0.282 114 I C 0.523 176.628 176.117 -0.019 0.000 1.207 114 I CA 0.362 61.664 61.300 0.002 0.000 1.449 114 I CB -0.571 37.401 38.000 -0.045 0.000 1.121 114 I HN 0.026 nan 8.210 nan 0.000 0.442 115 L N 0.999 122.203 121.223 -0.031 0.000 2.375 115 L HA 0.235 4.559 4.340 -0.026 0.000 0.271 115 L C 0.929 177.795 176.870 -0.007 0.000 1.107 115 L CA -0.367 54.459 54.840 -0.023 0.000 0.806 115 L CB 1.064 43.100 42.059 -0.039 0.000 1.146 115 L HN 0.137 nan 8.230 nan 0.000 0.447 116 S N 0.192 115.895 115.700 0.004 0.000 2.603 116 S HA 0.038 4.493 4.470 -0.026 0.000 0.268 116 S C 0.884 175.487 174.600 0.006 0.000 1.317 116 S CA -0.483 57.723 58.200 0.010 0.000 1.012 116 S CB 1.207 64.417 63.200 0.017 0.000 0.926 116 S HN 0.789 nan 8.310 nan 0.000 0.539 117 E N 0.467 120.672 120.200 0.009 0.000 2.160 117 E HA -0.229 4.105 4.350 -0.026 0.000 0.195 117 E C 0.375 176.980 176.600 0.008 0.000 0.991 117 E CA 1.510 57.914 56.400 0.007 0.000 0.810 117 E CB -0.175 29.532 29.700 0.011 0.000 0.742 117 E HN 0.736 nan 8.360 nan 0.000 0.466 118 D N 0.043 120.452 120.400 0.014 0.000 2.349 118 D HA 0.085 4.709 4.640 -0.026 0.000 0.215 118 D C 0.252 176.566 176.300 0.025 0.000 1.016 118 D CA 0.368 54.380 54.000 0.020 0.000 0.870 118 D CB 0.169 40.984 40.800 0.025 0.000 0.917 118 D HN 0.169 nan 8.370 nan 0.000 0.524 119 A N 0.299 123.130 122.820 0.018 0.000 2.366 119 A HA 0.409 4.713 4.320 -0.026 0.000 0.249 119 A C 0.460 178.036 177.584 -0.014 0.000 1.084 119 A CA 0.062 52.110 52.037 0.019 0.000 0.794 119 A CB 0.462 19.468 19.000 0.009 0.000 1.034 119 A HN -0.005 nan 8.150 nan 0.000 0.491 120 T N 0.962 115.492 114.554 -0.041 0.000 2.797 120 T HA 0.515 4.849 4.350 -0.026 0.000 0.279 120 T C -0.615 173.900 174.700 -0.308 0.000 0.991 120 T CA -0.268 61.744 62.100 -0.147 0.000 0.979 120 T CB 1.150 69.953 68.868 -0.108 0.000 0.943 120 T HN 0.431 nan 8.240 nan 0.000 0.444 121 V N 3.227 122.979 119.914 -0.270 0.000 2.384 121 V HA 0.685 4.789 4.120 -0.026 0.000 0.287 121 V C 0.375 176.230 176.094 -0.397 0.000 1.020 121 V CA -0.506 61.629 62.300 -0.275 0.000 0.850 121 V CB 1.584 33.382 31.823 -0.042 0.000 0.987 121 V HN 0.982 nan 8.190 nan 0.000 0.436 122 T N 2.955 117.191 114.554 -0.530 0.000 2.742 122 T HA 0.642 4.977 4.350 -0.026 0.000 0.282 122 T C -1.891 172.597 174.700 -0.353 0.000 1.025 122 T CA -0.459 61.319 62.100 -0.538 0.000 1.020 122 T CB 1.927 70.489 68.868 -0.509 0.000 1.317 122 T HN 0.945 nan 8.240 nan 0.000 0.538 123 D N -0.041 120.218 120.400 -0.236 0.000 2.599 123 D HA 0.252 4.876 4.640 -0.026 0.000 0.252 123 D C -0.651 175.656 176.300 0.012 0.000 1.232 123 D CA -0.552 53.352 54.000 -0.160 0.000 0.819 123 D CB 1.472 42.181 40.800 -0.151 0.000 1.401 123 D HN 0.557 nan 8.370 nan 0.000 0.429 124 Q N -0.062 119.789 119.800 0.085 0.000 2.179 124 Q HA 0.282 4.607 4.340 -0.026 0.000 0.213 124 Q C 0.790 176.889 176.000 0.164 0.000 0.833 124 Q CA -0.466 55.439 55.803 0.170 0.000 0.990 124 Q CB 1.482 30.343 28.738 0.206 0.000 1.132 124 Q HN 0.571 nan 8.270 nan 0.000 0.493 125 G N 0.331 109.264 108.800 0.221 0.000 2.491 125 G HA2 0.068 4.013 3.960 -0.026 0.000 0.242 125 G HA3 0.068 4.013 3.960 -0.026 0.000 0.242 125 G C 0.497 175.190 174.900 -0.346 0.000 1.266 125 G CA -0.314 44.818 45.100 0.053 0.000 0.844 125 G HN 0.105 nan 8.290 nan 0.000 0.571 126 S N -0.312 115.085 115.700 -0.505 0.000 2.561 126 S HA 0.084 4.539 4.470 -0.026 0.000 0.225 126 S C 0.695 175.060 174.600 -0.393 0.000 0.977 126 S CA 0.027 57.741 58.200 -0.809 0.000 0.926 126 S CB 0.084 63.009 63.200 -0.459 0.000 0.769 126 S HN 0.370 nan 8.310 nan 0.000 0.533 127 V N 1.548 121.291 119.914 -0.286 0.000 2.680 127 V HA 0.466 4.571 4.120 -0.026 0.000 0.309 127 V C 0.182 176.187 176.094 -0.148 0.000 1.052 127 V CA -0.782 61.475 62.300 -0.071 0.000 0.908 127 V CB 2.276 34.048 31.823 -0.085 0.000 1.001 127 V HN 0.018 nan 8.190 nan 0.000 0.431 128 K N 1.795 122.134 120.400 -0.102 0.000 4.450 128 K HA 0.569 4.873 4.320 -0.026 0.000 0.247 128 K C 1.065 177.680 176.600 0.024 0.000 1.242 128 K CA 0.318 56.527 56.287 -0.129 0.000 1.820 128 K CB -0.187 32.102 32.500 -0.352 0.000 2.701 128 K HN 1.025 nan 8.250 nan 0.000 0.569 129 G N 2.476 111.339 108.800 0.105 0.000 2.594 129 G HA2 -0.413 3.531 3.960 -0.026 0.000 0.297 129 G HA3 -0.413 3.531 3.960 -0.026 0.000 0.297 129 G C 0.694 175.721 174.900 0.211 0.000 1.273 129 G CA 1.291 46.502 45.100 0.185 0.000 0.974 129 G HN 0.431 nan 8.290 nan 0.000 0.552 130 K N -0.150 120.387 120.400 0.229 0.000 2.209 130 K HA 0.052 4.357 4.320 -0.026 0.000 0.204 130 K C 2.590 179.294 176.600 0.172 0.000 1.048 130 K CA 1.687 58.142 56.287 0.279 0.000 0.940 130 K CB -0.139 32.452 32.500 0.151 0.000 0.729 130 K HN 0.386 nan 8.250 nan 0.000 0.451 131 L N 1.874 123.140 121.223 0.072 0.000 2.079 131 L HA -0.169 4.156 4.340 -0.026 0.000 0.210 131 L C 2.118 178.948 176.870 -0.067 0.000 1.081 131 L CA 1.353 56.192 54.840 -0.002 0.000 0.752 131 L CB -0.273 41.778 42.059 -0.014 0.000 0.896 131 L HN 0.010 nan 8.230 nan 0.000 0.433 132 V N -0.784 119.090 119.914 -0.067 0.000 2.255 132 V HA -0.369 3.736 4.120 -0.026 0.000 0.247 132 V C 2.304 178.275 176.094 -0.204 0.000 1.051 132 V CA 2.312 64.539 62.300 -0.121 0.000 1.018 132 V CB -0.911 30.794 31.823 -0.195 0.000 0.641 132 V HN 0.461 nan 8.190 nan 0.000 0.445 133 Y N 0.421 120.724 120.300 0.006 0.000 2.145 133 Y HA -0.208 4.326 4.550 -0.027 0.000 0.286 133 Y C 2.559 178.426 175.900 -0.055 0.000 1.145 133 Y CA 1.602 59.699 58.100 -0.006 0.000 1.148 133 Y CB -0.770 37.694 38.460 0.007 0.000 0.981 133 Y HN 0.272 nan 8.280 nan 0.000 0.507 134 D N 0.071 120.513 120.400 0.070 0.000 2.123 134 D HA -0.161 4.464 4.640 -0.026 0.000 0.196 134 D C 2.204 178.432 176.300 -0.121 0.000 0.992 134 D CA 1.264 55.256 54.000 -0.014 0.000 0.833 134 D CB -0.398 40.386 40.800 -0.026 0.000 0.954 134 D HN 0.312 nan 8.370 nan 0.000 0.455 135 L N 0.674 121.734 121.223 -0.271 0.000 2.156 135 L HA -0.100 4.224 4.340 -0.026 0.000 0.208 135 L C 2.303 178.925 176.870 -0.413 0.000 1.095 135 L CA 0.877 55.400 54.840 -0.529 0.000 0.770 135 L CB -0.239 41.110 42.059 -1.183 0.000 0.914 135 L HN -0.009 nan 8.230 nan 0.000 0.439 136 E N 0.273 120.345 120.200 -0.213 0.000 2.106 136 E HA -0.194 4.140 4.350 -0.026 0.000 0.192 136 E C 1.790 178.381 176.600 -0.016 0.000 0.984 136 E CA 1.323 57.715 56.400 -0.012 0.000 0.806 136 E CB -0.170 29.570 29.700 0.066 0.000 0.750 136 E HN 0.594 nan 8.360 nan 0.000 0.458 137 N N 0.489 119.178 118.700 -0.019 0.000 2.244 137 N HA -0.105 4.619 4.740 -0.026 0.000 0.183 137 N C 1.847 177.332 175.510 -0.042 0.000 1.016 137 N CA 0.677 53.720 53.050 -0.012 0.000 0.866 137 N CB 0.018 38.507 38.487 0.004 0.000 0.980 137 N HN 0.090 nan 8.380 nan 0.000 0.430 138 I N 0.424 120.942 120.570 -0.086 0.000 2.333 138 I HA -0.155 3.999 4.170 -0.026 0.000 0.246 138 I C 1.539 177.587 176.117 -0.116 0.000 1.106 138 I CA 1.025 62.259 61.300 -0.110 0.000 1.411 138 I CB 0.107 38.017 38.000 -0.150 0.000 1.082 138 I HN 0.114 nan 8.210 nan 0.000 0.420 139 L N -0.323 120.835 121.223 -0.107 0.000 2.616 139 L HA 0.316 4.640 4.340 -0.026 0.000 0.229 139 L C 1.368 178.225 176.870 -0.022 0.000 1.110 139 L CA 0.174 54.969 54.840 -0.075 0.000 0.884 139 L CB -0.291 41.735 42.059 -0.054 0.000 1.115 139 L HN 0.421 nan 8.230 nan 0.000 0.481 140 G N 0.747 109.541 108.800 -0.009 0.000 2.566 140 G HA2 -0.348 3.596 3.960 -0.026 0.000 0.280 140 G HA3 -0.348 3.596 3.960 -0.026 0.000 0.280 140 G C 0.790 175.710 174.900 0.034 0.000 1.225 140 G CA 0.123 45.230 45.100 0.012 0.000 0.966 140 G HN 0.086 nan 8.290 nan 0.000 0.560 141 K N 0.800 121.214 120.400 0.022 0.000 2.442 141 K HA -0.026 4.279 4.320 -0.026 0.000 0.199 141 K C 2.592 179.199 176.600 0.012 0.000 1.044 141 K CA 1.250 57.548 56.287 0.018 0.000 0.941 141 K CB -0.267 32.238 32.500 0.009 0.000 0.759 141 K HN 0.527 nan 8.250 nan 0.000 0.472 142 R N -0.740 119.771 120.500 0.019 0.000 2.152 142 R HA -0.055 4.270 4.340 -0.026 0.000 0.232 142 R C 0.674 176.971 176.300 -0.005 0.000 1.117 142 R CA 0.433 56.534 56.100 0.002 0.000 0.981 142 R CB -0.068 30.230 30.300 -0.003 0.000 0.870 142 R HN 0.000 nan 8.270 nan 0.000 0.451 143 F N 0.621 120.506 119.950 -0.108 0.000 2.408 143 F HA 0.312 4.823 4.527 -0.027 0.000 0.344 143 F C -0.617 175.111 175.800 -0.120 0.000 1.112 143 F CA -0.805 57.116 58.000 -0.132 0.000 1.096 143 F CB 1.089 40.011 39.000 -0.129 0.000 1.129 143 F HN -0.400 nan 8.300 nan 0.000 0.486 144 V N 5.326 124.435 119.914 -1.340 0.000 2.525 144 V HA 0.519 4.624 4.120 -0.026 0.000 0.299 144 V C 0.156 175.493 176.094 -1.263 0.000 1.034 144 V CA -0.849 60.898 62.300 -0.923 0.000 0.863 144 V CB 1.447 33.004 31.823 -0.444 0.000 0.999 144 V HN 0.992 nan 8.190 nan 0.000 0.423 145 G N 2.500 110.860 108.800 -0.733 0.000 2.353 145 G HA2 0.635 4.579 3.960 -0.026 0.000 0.284 145 G HA3 0.635 4.579 3.960 -0.026 0.000 0.284 145 G C 0.034 174.829 174.900 -0.176 0.000 1.172 145 G CA 0.153 45.071 45.100 -0.304 0.000 0.854 145 G HN 1.103 nan 8.290 nan 0.000 0.485 146 G N 0.004 108.746 108.800 -0.096 0.000 2.642 146 G HA2 0.639 4.583 3.960 -0.026 0.000 0.293 146 G HA3 0.639 4.583 3.960 -0.026 0.000 0.293 146 G C -1.630 173.261 174.900 -0.015 0.000 1.341 146 G CA -0.681 44.388 45.100 -0.051 0.000 0.916 146 G HN 0.845 nan 8.290 nan 0.000 0.474 147 H N 1.240 120.169 119.070 -0.235 0.000 3.287 147 H HA 0.341 4.881 4.556 -0.026 0.000 0.330 147 H C -2.842 172.278 175.328 -0.347 0.000 1.064 147 H CA -1.627 54.285 56.048 -0.227 0.000 1.544 147 H CB 3.132 32.782 29.762 -0.187 0.000 1.918 147 H HN 0.367 nan 8.280 nan 0.000 0.477 148 P HA 0.087 nan 4.420 nan 0.000 0.276 148 P C -0.099 176.983 177.300 -0.362 0.000 1.235 148 P CA -0.467 62.372 63.100 -0.435 0.000 0.772 148 P CB 1.345 32.931 31.700 -0.190 0.000 0.871 149 I N 3.048 123.398 120.570 -0.366 0.000 2.243 149 I HA 0.463 4.617 4.170 -0.026 0.000 0.289 149 I C 0.554 176.631 176.117 -0.066 0.000 1.140 149 I CA -0.617 60.495 61.300 -0.314 0.000 1.289 149 I CB -1.003 36.840 38.000 -0.262 0.000 1.498 149 I HN 0.365 nan 8.210 nan 0.000 0.561 150 A N 3.275 126.104 122.820 0.014 0.000 2.532 150 A HA 0.875 5.179 4.320 -0.026 0.000 0.296 150 A C -0.248 177.423 177.584 0.145 0.000 1.058 150 A CA -0.080 51.997 52.037 0.066 0.000 0.729 150 A CB 1.622 20.640 19.000 0.029 0.000 1.285 150 A HN 0.747 nan 8.150 nan 0.000 0.396 151 G N 0.036 108.951 108.800 0.191 0.000 2.316 151 G HA2 0.743 4.687 3.960 -0.026 0.000 0.296 151 G HA3 0.743 4.687 3.960 -0.026 0.000 0.296 151 G C -0.524 174.490 174.900 0.190 0.000 1.399 151 G CA 0.643 45.952 45.100 0.347 0.000 0.833 151 G HN 1.889 nan 8.290 nan 0.000 0.565 152 T N -2.683 111.880 114.554 0.014 0.000 2.676 152 T HA 0.635 4.969 4.350 -0.026 0.000 0.269 152 T C 0.735 175.331 174.700 -0.173 0.000 0.952 152 T CA 0.225 62.257 62.100 -0.114 0.000 1.040 152 T CB 1.654 70.393 68.868 -0.214 0.000 1.352 152 T HN 0.458 nan 8.240 nan 0.000 0.554 153 E N -0.083 120.004 120.200 -0.189 0.000 2.435 153 E HA 0.207 4.542 4.350 -0.026 0.000 0.195 153 E C 0.195 176.631 176.600 -0.273 0.000 1.029 153 E CA 0.214 56.523 56.400 -0.152 0.000 0.865 153 E CB -0.212 29.404 29.700 -0.140 0.000 0.833 153 E HN 0.217 nan 8.360 nan 0.000 0.510 154 K N 1.124 121.219 120.400 -0.509 0.000 2.219 154 K HA 0.390 4.694 4.320 -0.026 0.000 0.258 154 K C 0.346 176.615 176.600 -0.552 0.000 1.008 154 K CA -0.235 55.651 56.287 -0.669 0.000 0.928 154 K CB 0.981 32.914 32.500 -0.945 0.000 0.983 154 K HN 0.195 nan 8.250 nan 0.000 0.484 155 S N -1.454 114.075 115.700 -0.285 0.000 2.579 155 S HA 0.786 5.241 4.470 -0.026 0.000 0.272 155 S C -0.355 174.363 174.600 0.198 0.000 1.141 155 S CA -0.022 58.179 58.200 0.002 0.000 0.843 155 S CB 1.796 65.012 63.200 0.026 0.000 1.122 155 S HN 1.031 nan 8.310 nan 0.000 0.468 156 G N 0.238 109.205 108.800 0.278 0.000 2.784 156 G HA2 0.016 3.960 3.960 -0.026 0.000 0.686 156 G HA3 0.016 3.960 3.960 -0.026 0.000 0.686 156 G C 0.249 175.335 174.900 0.309 0.000 1.156 156 G CA -0.265 44.996 45.100 0.268 0.000 0.757 156 G HN 1.753 nan 8.290 nan 0.000 0.642 157 V N 1.285 121.316 119.914 0.194 0.000 2.568 157 V HA -0.133 3.971 4.120 -0.026 0.000 0.253 157 V C 2.541 178.707 176.094 0.120 0.000 1.072 157 V CA 3.278 65.668 62.300 0.149 0.000 1.084 157 V CB -0.427 31.450 31.823 0.090 0.000 0.676 157 V HN 0.845 nan 8.190 nan 0.000 0.469 158 E N -0.615 119.625 120.200 0.067 0.000 2.160 158 E HA -0.229 4.106 4.350 -0.026 0.000 0.195 158 E C 1.651 178.155 176.600 -0.160 0.000 0.991 158 E CA 1.754 58.099 56.400 -0.092 0.000 0.810 158 E CB -0.405 29.154 29.700 -0.235 0.000 0.742 158 E HN 0.825 nan 8.360 nan 0.000 0.466 159 Y N 0.989 121.394 120.300 0.175 0.000 2.490 159 Y HA 0.136 4.671 4.550 -0.025 0.000 0.281 159 Y C 0.717 176.852 175.900 0.390 0.000 1.174 159 Y CA -0.115 58.127 58.100 0.237 0.000 1.295 159 Y CB -0.101 38.462 38.460 0.171 0.000 1.062 159 Y HN -0.081 nan 8.280 nan 0.000 0.522 160 S N 0.443 116.349 115.700 0.343 0.000 2.593 160 S HA 0.533 4.988 4.470 -0.026 0.000 0.269 160 S C -0.559 174.084 174.600 0.071 0.000 1.334 160 S CA -0.532 57.737 58.200 0.115 0.000 1.015 160 S CB 1.090 64.277 63.200 -0.023 0.000 0.912 160 S HN 0.227 nan 8.310 nan 0.000 0.541 161 L N 1.049 122.251 121.223 -0.035 0.000 2.422 161 L HA 0.398 4.723 4.340 -0.026 0.000 0.264 161 L C -0.125 176.718 176.870 -0.044 0.000 0.984 161 L CA -0.822 54.017 54.840 -0.001 0.000 0.819 161 L CB 2.172 44.255 42.059 0.040 0.000 1.330 161 L HN 0.839 nan 8.230 nan 0.000 0.410 162 D N -0.565 119.827 120.400 -0.012 0.000 2.339 162 D HA -0.076 4.548 4.640 -0.026 0.000 0.217 162 D C 0.587 176.895 176.300 0.013 0.000 1.050 162 D CA 0.211 54.207 54.000 -0.007 0.000 0.856 162 D CB -0.117 40.678 40.800 -0.009 0.000 0.922 162 D HN 0.708 nan 8.370 nan 0.000 0.518 163 N N -0.154 118.551 118.700 0.008 0.000 2.291 163 N HA 0.066 4.790 4.740 -0.026 0.000 0.244 163 N C 1.290 176.798 175.510 -0.003 0.000 1.216 163 N CA -0.432 52.634 53.050 0.027 0.000 0.879 163 N CB 0.229 38.733 38.487 0.027 0.000 1.167 163 N HN -0.070 nan 8.380 nan 0.000 0.515 164 L N 0.525 121.681 121.223 -0.113 0.000 2.042 164 L HA -0.130 4.194 4.340 -0.026 0.000 0.210 164 L C 1.003 177.714 176.870 -0.265 0.000 1.076 164 L CA 1.829 56.500 54.840 -0.283 0.000 0.749 164 L CB -0.454 41.225 42.059 -0.634 0.000 0.893 164 L HN 0.242 nan 8.230 nan 0.000 0.432 165 Y N -1.057 119.307 120.300 0.108 0.000 2.490 165 Y HA 0.208 4.741 4.550 -0.027 0.000 0.281 165 Y C 0.857 176.812 175.900 0.090 0.000 1.174 165 Y CA -0.426 57.749 58.100 0.126 0.000 1.295 165 Y CB -0.474 38.140 38.460 0.256 0.000 1.062 165 Y HN 0.149 nan 8.280 nan 0.000 0.522 166 E N 1.127 121.431 120.200 0.173 0.000 2.491 166 E HA 0.235 4.569 4.350 -0.026 0.000 0.250 166 E C 1.174 177.828 176.600 0.090 0.000 1.061 166 E CA 0.967 57.440 56.400 0.120 0.000 0.942 166 E CB -0.356 29.392 29.700 0.080 0.000 0.957 166 E HN 0.514 nan 8.360 nan 0.000 0.480 167 G N 3.939 112.791 108.800 0.086 0.000 2.143 167 G HA2 -0.252 3.692 3.960 -0.026 0.000 0.248 167 G HA3 -0.252 3.692 3.960 -0.026 0.000 0.248 167 G C -0.129 174.803 174.900 0.053 0.000 0.991 167 G CA 0.254 45.390 45.100 0.059 0.000 0.689 167 G HN 0.398 nan 8.290 nan 0.000 0.522 168 K N 0.468 120.910 120.400 0.071 0.000 2.123 168 K HA 0.428 4.732 4.320 -0.026 0.000 0.259 168 K C 0.659 177.267 176.600 0.014 0.000 0.960 168 K CA -0.711 55.605 56.287 0.048 0.000 0.872 168 K CB 1.300 33.843 32.500 0.071 0.000 1.079 168 K HN 0.309 nan 8.250 nan 0.000 0.440 169 K N 0.998 121.388 120.400 -0.018 0.000 2.401 169 K HA 0.193 4.497 4.320 -0.026 0.000 0.278 169 K C -0.204 176.300 176.600 -0.160 0.000 1.018 169 K CA -0.258 55.993 56.287 -0.060 0.000 0.981 169 K CB 0.525 33.009 32.500 -0.027 0.000 0.933 169 K HN 0.164 nan 8.250 nan 0.000 0.477 170 V N 4.653 124.435 119.914 -0.220 0.000 2.531 170 V HA 0.261 4.365 4.120 -0.026 0.000 0.301 170 V C -0.448 175.479 176.094 -0.279 0.000 1.034 170 V CA -1.026 61.024 62.300 -0.415 0.000 0.865 170 V CB 1.560 32.951 31.823 -0.721 0.000 0.995 170 V HN 0.550 nan 8.190 nan 0.000 0.424 171 I N 5.689 126.114 120.570 -0.242 0.000 2.331 171 I HA 0.444 4.598 4.170 -0.026 0.000 0.292 171 I C -0.005 176.102 176.117 -0.018 0.000 0.998 171 I CA -0.636 60.642 61.300 -0.037 0.000 1.267 171 I CB 1.129 39.212 38.000 0.138 0.000 1.386 171 I HN 0.374 nan 8.210 nan 0.000 0.476 172 L N 5.533 126.813 121.223 0.094 0.000 2.334 172 L HA 0.498 4.822 4.340 -0.026 0.000 0.275 172 L C 0.498 177.451 176.870 0.138 0.000 1.036 172 L CA -0.478 54.436 54.840 0.124 0.000 0.807 172 L CB 1.820 44.023 42.059 0.239 0.000 1.231 172 L HN 0.686 nan 8.230 nan 0.000 0.438 173 T N -0.860 113.702 114.554 0.013 0.000 3.427 173 T HA 0.377 4.711 4.350 -0.026 0.000 0.306 173 T C -2.325 172.319 174.700 -0.093 0.000 1.733 173 T CA -1.654 60.443 62.100 -0.005 0.000 1.599 173 T CB 0.285 69.143 68.868 -0.015 0.000 0.964 173 T HN 0.245 nan 8.240 nan 0.000 0.701 174 P HA 0.370 nan 4.420 nan 0.000 0.274 174 P C 0.078 177.303 177.300 -0.124 0.000 1.237 174 P CA 0.041 63.027 63.100 -0.191 0.000 0.793 174 P CB 1.214 32.720 31.700 -0.324 0.000 0.977 175 T N -2.979 111.523 114.554 -0.086 0.000 2.831 175 T HA 0.359 4.693 4.350 -0.026 0.000 0.287 175 T C 1.185 175.885 174.700 0.000 0.000 1.070 175 T CA -0.825 61.268 62.100 -0.011 0.000 1.010 175 T CB 1.119 70.007 68.868 0.033 0.000 1.264 175 T HN 0.151 nan 8.240 nan 0.000 0.532 176 K N 0.457 120.882 120.400 0.042 0.000 2.117 176 K HA -0.223 4.081 4.320 -0.026 0.000 0.215 176 K C 1.843 178.458 176.600 0.024 0.000 1.053 176 K CA 2.216 58.525 56.287 0.036 0.000 0.935 176 K CB -0.296 32.240 32.500 0.060 0.000 0.719 176 K HN 0.527 nan 8.250 nan 0.000 0.460 177 K N 0.243 120.665 120.400 0.037 0.000 2.444 177 K HA 0.050 4.355 4.320 -0.026 0.000 0.193 177 K C -0.052 176.553 176.600 0.008 0.000 1.024 177 K CA 0.246 56.552 56.287 0.031 0.000 1.077 177 K CB 0.484 33.018 32.500 0.056 0.000 0.833 177 K HN 0.083 nan 8.250 nan 0.000 0.517 178 T N 2.025 116.568 114.554 -0.017 0.000 2.870 178 T HA -0.033 4.301 4.350 -0.026 0.000 0.300 178 T C -0.151 174.525 174.700 -0.039 0.000 0.989 178 T CA -0.223 61.850 62.100 -0.043 0.000 1.139 178 T CB 0.858 69.672 68.868 -0.090 0.000 0.920 178 T HN 0.124 nan 8.240 nan 0.000 0.537 179 D N 2.375 122.754 120.400 -0.035 0.000 2.371 179 D HA 0.054 4.679 4.640 -0.026 0.000 0.256 179 D C 0.865 177.148 176.300 -0.029 0.000 1.193 179 D CA -0.170 53.816 54.000 -0.024 0.000 0.881 179 D CB 0.816 41.605 40.800 -0.017 0.000 1.143 179 D HN 0.436 nan 8.370 nan 0.000 0.473 180 K N 3.048 123.437 120.400 -0.019 0.000 2.057 180 K HA -0.171 4.134 4.320 -0.026 0.000 0.207 180 K C 1.901 178.502 176.600 0.002 0.000 1.049 180 K CA 1.155 57.434 56.287 -0.013 0.000 0.931 180 K CB 0.186 32.683 32.500 -0.005 0.000 0.714 180 K HN 0.266 nan 8.250 nan 0.000 0.440 181 K N 0.721 121.125 120.400 0.007 0.000 2.097 181 K HA -0.096 4.209 4.320 -0.026 0.000 0.206 181 K C 2.043 178.656 176.600 0.022 0.000 1.049 181 K CA 1.358 57.655 56.287 0.017 0.000 0.933 181 K CB 0.081 32.591 32.500 0.017 0.000 0.717 181 K HN 0.061 nan 8.250 nan 0.000 0.442 182 R N -0.299 120.206 120.500 0.008 0.000 2.093 182 R HA -0.029 4.295 4.340 -0.026 0.000 0.224 182 R C 2.129 178.433 176.300 0.008 0.000 1.101 182 R CA 0.673 56.777 56.100 0.008 0.000 0.979 182 R CB -0.290 29.992 30.300 -0.030 0.000 0.877 182 R HN 0.077 nan 8.270 nan 0.000 0.441 183 L N 1.850 123.066 121.223 -0.011 0.000 2.012 183 L HA -0.196 4.129 4.340 -0.026 0.000 0.210 183 L C 1.704 178.615 176.870 0.069 0.000 1.073 183 L CA 1.904 56.746 54.840 0.004 0.000 0.748 183 L CB -0.304 41.730 42.059 -0.042 0.000 0.891 183 L HN -0.031 nan 8.230 nan 0.000 0.431 184 K N -0.974 119.463 120.400 0.062 0.000 2.032 184 K HA -0.214 4.091 4.320 -0.026 0.000 0.209 184 K C 2.019 178.663 176.600 0.073 0.000 1.048 184 K CA 1.651 57.984 56.287 0.076 0.000 0.927 184 K CB -0.574 31.959 32.500 0.055 0.000 0.712 184 K HN 0.261 nan 8.250 nan 0.000 0.441 185 L N 1.144 122.405 121.223 0.064 0.000 1.971 185 L HA -0.208 4.116 4.340 -0.026 0.000 0.215 185 L C 2.051 178.974 176.870 0.088 0.000 1.072 185 L CA 1.689 56.569 54.840 0.066 0.000 0.758 185 L CB -0.591 41.525 42.059 0.094 0.000 0.889 185 L HN -0.067 nan 8.230 nan 0.000 0.433 186 V N -0.034 119.961 119.914 0.135 0.000 2.343 186 V HA -0.308 3.796 4.120 -0.026 0.000 0.247 186 V C 2.679 178.897 176.094 0.206 0.000 1.051 186 V CA 2.121 64.522 62.300 0.169 0.000 1.036 186 V CB -0.763 31.136 31.823 0.127 0.000 0.654 186 V HN 0.568 nan 8.190 nan 0.000 0.451 187 K N 0.274 120.800 120.400 0.210 0.000 2.009 187 K HA -0.275 4.030 4.320 -0.026 0.000 0.210 187 K C 2.384 179.086 176.600 0.170 0.000 1.049 187 K CA 2.000 58.426 56.287 0.232 0.000 0.929 187 K CB -0.181 32.434 32.500 0.192 0.000 0.714 187 K HN 0.205 nan 8.250 nan 0.000 0.440 188 R N 0.756 121.312 120.500 0.094 0.000 2.096 188 R HA -0.071 4.254 4.340 -0.026 0.000 0.235 188 R C 1.967 178.267 176.300 -0.001 0.000 1.127 188 R CA 1.400 57.527 56.100 0.044 0.000 0.968 188 R CB -0.716 29.595 30.300 0.018 0.000 0.861 188 R HN 0.137 nan 8.270 nan 0.000 0.440 189 V N -0.667 119.211 119.914 -0.060 0.000 2.287 189 V HA -0.262 3.842 4.120 -0.026 0.000 0.248 189 V C 1.852 177.856 176.094 -0.149 0.000 1.053 189 V CA 2.056 64.240 62.300 -0.194 0.000 1.027 189 V CB -0.606 31.014 31.823 -0.337 0.000 0.646 189 V HN 0.432 nan 8.190 nan 0.000 0.447 190 W N 0.230 121.536 121.300 0.011 0.000 2.381 190 W HA -0.118 4.528 4.660 -0.022 0.000 0.301 190 W C 2.560 179.066 176.519 -0.021 0.000 1.205 190 W CA 1.230 58.565 57.345 -0.017 0.000 1.285 190 W CB -0.136 29.309 29.460 -0.025 0.000 1.133 190 W HN 0.235 nan 8.180 nan 0.000 0.521 191 E N 0.033 120.362 120.200 0.216 0.000 2.106 191 E HA -0.206 4.129 4.350 -0.026 0.000 0.192 191 E C 1.528 178.171 176.600 0.072 0.000 0.984 191 E CA 1.359 57.832 56.400 0.123 0.000 0.806 191 E CB -0.259 29.490 29.700 0.082 0.000 0.750 191 E HN 0.167 nan 8.360 nan 0.000 0.458 192 D N 0.032 120.449 120.400 0.028 0.000 2.182 192 D HA -0.136 4.489 4.640 -0.026 0.000 0.201 192 D C 1.817 178.107 176.300 -0.017 0.000 0.986 192 D CA 1.104 55.094 54.000 -0.017 0.000 0.847 192 D CB 0.043 40.797 40.800 -0.076 0.000 0.942 192 D HN 0.210 nan 8.370 nan 0.000 0.467 193 V N -3.756 116.159 119.914 0.003 0.000 3.633 193 V HA 0.540 4.644 4.120 -0.026 0.000 0.283 193 V C 1.350 177.534 176.094 0.151 0.000 1.305 193 V CA 0.665 62.986 62.300 0.036 0.000 1.153 193 V CB 0.163 31.965 31.823 -0.035 0.000 0.950 193 V HN 0.217 nan 8.190 nan 0.000 0.432 194 G N -0.839 108.042 108.800 0.135 0.000 2.201 194 G HA2 -0.102 3.843 3.960 -0.026 0.000 0.212 194 G HA3 -0.102 3.843 3.960 -0.026 0.000 0.212 194 G C 0.610 175.606 174.900 0.159 0.000 0.994 194 G CA -0.116 45.069 45.100 0.141 0.000 0.644 194 G HN 1.354 nan 8.290 nan 0.000 0.508 195 G N -0.790 108.134 108.800 0.206 0.000 2.572 195 G HA2 0.595 4.540 3.960 -0.026 0.000 0.261 195 G HA3 0.595 4.540 3.960 -0.026 0.000 0.261 195 G C -0.299 174.652 174.900 0.084 0.000 1.197 195 G CA 0.193 45.389 45.100 0.160 0.000 0.870 195 G HN 1.010 nan 8.290 nan 0.000 0.548 196 V N 1.091 121.019 119.914 0.024 0.000 2.349 196 V HA 0.259 4.363 4.120 -0.026 0.000 0.284 196 V C 0.052 176.117 176.094 -0.048 0.000 1.014 196 V CA -0.661 61.638 62.300 -0.002 0.000 0.826 196 V CB 1.253 33.075 31.823 -0.003 0.000 1.009 196 V HN 0.500 nan 8.190 nan 0.000 0.431 197 V N 5.801 125.680 119.914 -0.058 0.000 2.607 197 V HA 0.502 4.606 4.120 -0.026 0.000 0.289 197 V C 0.233 176.212 176.094 -0.193 0.000 1.053 197 V CA -0.193 62.041 62.300 -0.110 0.000 0.996 197 V CB 1.508 33.297 31.823 -0.056 0.000 0.995 197 V HN 1.077 nan 8.190 nan 0.000 0.476 198 E N 3.406 123.489 120.200 -0.195 0.000 2.433 198 E HA 0.628 4.963 4.350 -0.026 0.000 0.273 198 E C -1.983 174.528 176.600 -0.148 0.000 0.950 198 E CA -0.960 55.289 56.400 -0.253 0.000 0.796 198 E CB 1.808 31.453 29.700 -0.091 0.000 1.330 198 E HN 0.392 nan 8.360 nan 0.000 0.455 199 Y N 0.159 120.486 120.300 0.045 0.000 2.487 199 Y HA 0.611 5.145 4.550 -0.026 0.000 0.337 199 Y C 0.182 176.132 175.900 0.085 0.000 1.076 199 Y CA -1.104 57.029 58.100 0.054 0.000 1.115 199 Y CB 1.869 40.355 38.460 0.043 0.000 1.235 199 Y HN 0.429 nan 8.280 nan 0.000 0.468 200 M N 0.884 120.659 119.600 0.292 0.000 2.575 200 M HA 0.399 4.864 4.480 -0.026 0.000 0.284 200 M C -0.453 175.962 176.300 0.192 0.000 1.253 200 M CA -1.056 54.385 55.300 0.235 0.000 0.861 200 M CB 2.615 35.384 32.600 0.283 0.000 1.733 200 M HN 0.686 nan 8.290 nan 0.000 0.462 201 S N 0.225 116.026 115.700 0.170 0.000 2.584 201 S HA 0.263 4.717 4.470 -0.026 0.000 0.270 201 S C -2.282 172.428 174.600 0.184 0.000 1.346 201 S CA -0.816 57.473 58.200 0.149 0.000 1.018 201 S CB 0.331 63.621 63.200 0.150 0.000 0.899 201 S HN 0.437 nan 8.310 nan 0.000 0.542 202 P HA -0.065 nan 4.420 nan 0.000 0.218 202 P C 0.839 178.288 177.300 0.249 0.000 1.148 202 P CA 1.237 64.419 63.100 0.136 0.000 0.822 202 P CB 0.014 31.714 31.700 0.001 0.000 0.784 203 E N -0.978 119.376 120.200 0.256 0.000 2.122 203 E HA -0.071 4.263 4.350 -0.026 0.000 0.190 203 E C 1.827 178.575 176.600 0.247 0.000 0.977 203 E CA 0.440 56.986 56.400 0.244 0.000 0.820 203 E CB -1.220 28.595 29.700 0.192 0.000 0.770 203 E HN 0.101 nan 8.360 nan 0.000 0.462 204 L N 1.025 122.382 121.223 0.223 0.000 2.046 204 L HA -0.178 4.147 4.340 -0.026 0.000 0.208 204 L C 2.370 179.406 176.870 0.278 0.000 1.077 204 L CA 1.852 56.820 54.840 0.214 0.000 0.747 204 L CB -0.542 41.616 42.059 0.164 0.000 0.896 204 L HN 0.288 nan 8.230 nan 0.000 0.432 205 H N -0.294 118.924 119.070 0.246 0.000 2.289 205 H HA -0.205 4.337 4.556 -0.023 0.000 0.296 205 H C 1.556 177.107 175.328 0.371 0.000 1.091 205 H CA 2.309 58.566 56.048 0.349 0.000 1.274 205 H CB -0.157 29.791 29.762 0.310 0.000 1.364 205 H HN 0.389 nan 8.280 nan 0.000 0.490 206 D N -0.576 120.132 120.400 0.512 0.000 2.219 206 D HA -0.130 4.494 4.640 -0.026 0.000 0.205 206 D C 2.003 178.462 176.300 0.266 0.000 0.970 206 D CA 0.878 55.132 54.000 0.425 0.000 0.851 206 D CB -0.498 40.526 40.800 0.374 0.000 0.943 206 D HN 0.505 nan 8.370 nan 0.000 0.488 207 Y N 0.814 121.182 120.300 0.113 0.000 2.201 207 Y HA -0.122 4.407 4.550 -0.034 0.000 0.292 207 Y C 2.119 177.982 175.900 -0.062 0.000 1.119 207 Y CA 0.930 59.056 58.100 0.044 0.000 1.127 207 Y CB -0.362 38.123 38.460 0.042 0.000 1.019 207 Y HN -0.218 nan 8.280 nan 0.000 0.514 208 V N 0.426 120.267 119.914 -0.121 0.000 2.231 208 V HA -0.363 3.741 4.120 -0.026 0.000 0.250 208 V C 2.114 177.789 176.094 -0.698 0.000 1.058 208 V CA 2.516 64.538 62.300 -0.463 0.000 1.022 208 V CB -1.016 30.488 31.823 -0.533 0.000 0.640 208 V HN 0.408 nan 8.190 nan 0.000 0.445 209 F N 0.962 120.703 119.950 -0.349 0.000 2.456 209 F HA 0.144 4.661 4.527 -0.017 0.000 0.298 209 F C 2.300 177.707 175.800 -0.655 0.000 1.104 209 F CA 0.904 58.629 58.000 -0.458 0.000 1.435 209 F CB -1.120 37.606 39.000 -0.457 0.000 1.078 209 F HN 0.176 nan 8.300 nan 0.000 0.546 210 G N 0.148 108.778 108.800 -0.283 0.000 2.446 210 G HA2 -0.199 3.746 3.960 -0.026 0.000 0.217 210 G HA3 -0.199 3.746 3.960 -0.026 0.000 0.217 210 G C 1.745 176.574 174.900 -0.118 0.000 1.168 210 G CA 1.390 46.454 45.100 -0.060 0.000 0.771 210 G HN 0.251 nan 8.290 nan 0.000 0.551 211 V N -0.280 119.458 119.914 -0.293 0.000 2.446 211 V HA -0.006 4.099 4.120 -0.026 0.000 0.244 211 V C 2.707 178.701 176.094 -0.166 0.000 1.039 211 V CA 1.004 63.156 62.300 -0.246 0.000 1.045 211 V CB 0.259 31.845 31.823 -0.394 0.000 0.681 211 V HN 0.208 nan 8.190 nan 0.000 0.459 212 V N -0.947 118.835 119.914 -0.220 0.000 3.354 212 V HA 0.017 4.121 4.120 -0.026 0.000 0.258 212 V C 2.152 178.253 176.094 0.011 0.000 1.159 212 V CA 1.764 63.978 62.300 -0.142 0.000 1.125 212 V CB 0.983 32.639 31.823 -0.278 0.000 0.774 212 V HN 0.601 nan 8.190 nan 0.000 0.464 213 S N -1.547 114.200 115.700 0.079 0.000 3.056 213 S HA 0.045 4.499 4.470 -0.026 0.000 0.255 213 S C 1.662 176.575 174.600 0.523 0.000 1.079 213 S CA 0.376 58.776 58.200 0.334 0.000 0.810 213 S CB -0.208 63.268 63.200 0.460 0.000 0.810 213 S HN 0.696 nan 8.310 nan 0.000 0.477 214 H N 0.871 120.210 119.070 0.449 0.000 2.363 214 H HA 0.113 4.655 4.556 -0.023 0.000 0.301 214 H C 2.156 177.741 175.328 0.427 0.000 1.074 214 H CA 1.315 57.724 56.048 0.601 0.000 1.354 214 H CB -0.004 30.112 29.762 0.590 0.000 1.397 214 H HN 0.311 nan 8.280 nan 0.000 0.516 215 L N 1.706 123.102 121.223 0.288 0.000 2.027 215 L HA -0.003 4.322 4.340 -0.026 0.000 0.206 215 L C -1.012 175.830 176.870 -0.047 0.000 1.074 215 L CA 1.441 56.323 54.840 0.070 0.000 0.745 215 L CB -0.777 41.266 42.059 -0.027 0.000 0.898 215 L HN 0.029 nan 8.230 nan 0.000 0.433 216 P HA -0.147 nan 4.420 nan 0.000 0.215 216 P C 1.028 178.169 177.300 -0.265 0.000 1.153 216 P CA 1.761 64.758 63.100 -0.171 0.000 0.853 216 P CB -0.127 31.492 31.700 -0.136 0.000 0.788 217 H N -0.619 118.311 119.070 -0.233 0.000 2.319 217 H HA -0.068 4.473 4.556 -0.026 0.000 0.299 217 H C 2.028 177.272 175.328 -0.140 0.000 1.092 217 H CA 1.896 57.659 56.048 -0.474 0.000 1.302 217 H CB -0.883 28.304 29.762 -0.959 0.000 1.373 217 H HN 0.020 nan 8.280 nan 0.000 0.497 218 A N 0.229 123.214 122.820 0.276 0.000 1.908 218 A HA -0.177 4.128 4.320 -0.026 0.000 0.218 218 A C 2.611 180.193 177.584 -0.002 0.000 1.181 218 A CA 1.870 54.003 52.037 0.160 0.000 0.627 218 A CB -0.939 17.962 19.000 -0.164 0.000 0.818 218 A HN 0.267 nan 8.150 nan 0.000 0.445 219 V N -0.377 119.432 119.914 -0.175 0.000 2.307 219 V HA -0.225 3.880 4.120 -0.026 0.000 0.245 219 V C 3.065 179.062 176.094 -0.163 0.000 1.045 219 V CA 1.936 64.081 62.300 -0.259 0.000 1.024 219 V CB -1.109 30.432 31.823 -0.469 0.000 0.651 219 V HN 0.636 nan 8.190 nan 0.000 0.449 220 A N -0.366 122.306 122.820 -0.248 0.000 1.877 220 A HA -0.200 4.105 4.320 -0.026 0.000 0.216 220 A C 2.021 179.506 177.584 -0.165 0.000 1.186 220 A CA 1.932 53.798 52.037 -0.284 0.000 0.620 220 A CB -0.763 17.939 19.000 -0.498 0.000 0.822 220 A HN 0.456 nan 8.150 nan 0.000 0.443 221 F N 0.272 120.189 119.950 -0.055 0.000 2.095 221 F HA -0.164 4.348 4.527 -0.025 0.000 0.298 221 F C 2.833 178.662 175.800 0.048 0.000 1.104 221 F CA 1.086 59.094 58.000 0.014 0.000 1.232 221 F CB -0.887 38.150 39.000 0.061 0.000 0.987 221 F HN 0.257 nan 8.300 nan 0.000 0.475 222 A N -0.140 122.811 122.820 0.218 0.000 1.969 222 A HA -0.080 4.225 4.320 -0.026 0.000 0.218 222 A C 2.295 179.972 177.584 0.154 0.000 1.169 222 A CA 1.059 53.192 52.037 0.159 0.000 0.635 222 A CB -1.014 18.042 19.000 0.093 0.000 0.810 222 A HN 0.383 nan 8.150 nan 0.000 0.445 223 L N -0.481 120.818 121.223 0.127 0.000 1.989 223 L HA -0.206 4.118 4.340 -0.026 0.000 0.211 223 L C 2.568 179.622 176.870 0.307 0.000 1.071 223 L CA 1.513 56.462 54.840 0.181 0.000 0.749 223 L CB -0.572 41.576 42.059 0.147 0.000 0.890 223 L HN 0.272 nan 8.230 nan 0.000 0.431 224 V N -0.176 119.943 119.914 0.341 0.000 2.343 224 V HA -0.334 3.771 4.120 -0.026 0.000 0.247 224 V C 2.116 178.425 176.094 0.358 0.000 1.051 224 V CA 2.173 64.773 62.300 0.499 0.000 1.036 224 V CB -0.562 31.527 31.823 0.442 0.000 0.654 224 V HN 0.513 nan 8.190 nan 0.000 0.451 225 D N -0.194 120.368 120.400 0.270 0.000 2.144 225 D HA -0.167 4.458 4.640 -0.026 0.000 0.199 225 D C 2.125 178.498 176.300 0.123 0.000 0.984 225 D CA 1.721 55.860 54.000 0.231 0.000 0.834 225 D CB -0.051 40.884 40.800 0.225 0.000 0.955 225 D HN 0.418 nan 8.370 nan 0.000 0.465 226 T N 0.020 114.589 114.554 0.025 0.000 2.684 226 T HA -0.155 4.180 4.350 -0.026 0.000 0.267 226 T C 1.768 176.202 174.700 -0.442 0.000 1.036 226 T CA 0.861 62.784 62.100 -0.295 0.000 1.148 226 T CB -0.278 68.530 68.868 -0.100 0.000 0.863 226 T HN 0.091 nan 8.240 nan 0.000 0.436 227 L N 0.428 121.483 121.223 -0.280 0.000 2.141 227 L HA 0.050 4.375 4.340 -0.026 0.000 0.209 227 L C 2.237 178.963 176.870 -0.240 0.000 1.094 227 L CA 1.149 55.710 54.840 -0.464 0.000 0.763 227 L CB -0.719 40.729 42.059 -1.019 0.000 0.908 227 L HN 0.325 nan 8.230 nan 0.000 0.437 228 I N -0.730 119.891 120.570 0.084 0.000 2.099 228 I HA -0.360 3.794 4.170 -0.026 0.000 0.239 228 I C 2.496 178.682 176.117 0.114 0.000 1.066 228 I CA 1.953 63.395 61.300 0.236 0.000 1.324 228 I CB -0.667 37.492 38.000 0.265 0.000 1.037 228 I HN 0.470 nan 8.210 nan 0.000 0.401 229 H N -0.508 118.612 119.070 0.083 0.000 2.535 229 H HA 0.108 4.648 4.556 -0.026 0.000 0.273 229 H C 1.856 177.200 175.328 0.028 0.000 0.983 229 H CA 0.681 56.761 56.048 0.053 0.000 1.238 229 H CB -0.291 29.498 29.762 0.046 0.000 1.412 229 H HN 0.265 nan 8.280 nan 0.000 0.562 230 M N 0.289 119.772 119.600 -0.195 0.000 2.556 230 M HA 0.118 4.583 4.480 -0.026 0.000 0.245 230 M C 0.335 176.600 176.300 -0.058 0.000 1.128 230 M CA -0.062 55.175 55.300 -0.105 0.000 1.069 230 M CB 0.432 32.902 32.600 -0.216 0.000 1.469 230 M HN 0.115 nan 8.290 nan 0.000 0.494 231 S N 0.930 116.605 115.700 -0.043 0.000 2.593 231 S HA 0.223 4.677 4.470 -0.026 0.000 0.269 231 S C 0.441 175.060 174.600 0.033 0.000 1.334 231 S CA -0.270 57.929 58.200 -0.001 0.000 1.015 231 S CB 0.775 64.004 63.200 0.047 0.000 0.912 231 S HN 0.459 nan 8.310 nan 0.000 0.541 232 T N -0.678 113.896 114.554 0.035 0.000 2.916 232 T HA 0.528 4.863 4.350 -0.026 0.000 0.292 232 T C -2.345 172.380 174.700 0.041 0.000 1.064 232 T CA -1.807 60.315 62.100 0.037 0.000 1.011 232 T CB 1.487 70.371 68.868 0.027 0.000 1.152 232 T HN 0.307 nan 8.240 nan 0.000 0.510 233 P HA -0.051 nan 4.420 nan 0.000 0.225 233 P C 0.917 178.236 177.300 0.033 0.000 1.148 233 P CA 0.891 64.011 63.100 0.034 0.000 0.779 233 P CB 0.218 31.935 31.700 0.028 0.000 0.780 234 E N 0.023 120.242 120.200 0.032 0.000 2.364 234 E HA 0.049 4.383 4.350 -0.026 0.000 0.196 234 E C 0.802 177.429 176.600 0.045 0.000 0.990 234 E CA 0.275 56.694 56.400 0.032 0.000 0.886 234 E CB -0.179 29.536 29.700 0.025 0.000 0.866 234 E HN 0.147 nan 8.360 nan 0.000 0.493 235 V N 1.881 121.824 119.914 0.049 0.000 2.380 235 V HA 0.329 4.433 4.120 -0.026 0.000 0.286 235 V C -1.640 174.498 176.094 0.073 0.000 1.015 235 V CA -0.882 61.461 62.300 0.073 0.000 0.834 235 V CB 1.518 33.377 31.823 0.059 0.000 1.009 235 V HN -0.080 nan 8.190 nan 0.000 0.428 236 D N 5.349 125.801 120.400 0.087 0.000 2.411 236 D HA 0.293 4.917 4.640 -0.026 0.000 0.225 236 D C 1.157 177.491 176.300 0.058 0.000 1.156 236 D CA -0.142 53.905 54.000 0.078 0.000 0.874 236 D CB 1.309 42.143 40.800 0.058 0.000 1.034 236 D HN 0.644 nan 8.370 nan 0.000 0.502 237 L N 2.898 124.110 121.223 -0.017 0.000 2.261 237 L HA -0.147 4.177 4.340 -0.026 0.000 0.216 237 L C 1.648 178.345 176.870 -0.288 0.000 1.114 237 L CA 0.654 55.420 54.840 -0.124 0.000 0.777 237 L CB -0.346 41.496 42.059 -0.362 0.000 0.910 237 L HN 0.400 nan 8.230 nan 0.000 0.440 238 F N 0.182 120.052 119.950 -0.133 0.000 2.604 238 F HA -0.102 4.409 4.527 -0.026 0.000 0.298 238 F C 2.191 177.857 175.800 -0.222 0.000 1.131 238 F CA 0.855 58.759 58.000 -0.159 0.000 1.457 238 F CB -0.419 38.528 39.000 -0.089 0.000 1.095 238 F HN -0.045 nan 8.300 nan 0.000 0.574 239 K N -0.613 119.613 120.400 -0.290 0.000 2.504 239 K HA -0.062 4.242 4.320 -0.026 0.000 0.195 239 K C -0.428 175.683 176.600 -0.815 0.000 1.036 239 K CA 0.716 56.635 56.287 -0.612 0.000 0.984 239 K CB -0.148 31.827 32.500 -0.875 0.000 0.788 239 K HN 0.328 nan 8.250 nan 0.000 0.488 240 Y N 1.303 121.572 120.300 -0.051 0.000 2.553 240 Y HA 0.225 4.759 4.550 -0.026 0.000 0.369 240 Y C -2.167 173.696 175.900 -0.063 0.000 0.964 240 Y CA -2.162 55.900 58.100 -0.064 0.000 1.156 240 Y CB 0.437 38.839 38.460 -0.098 0.000 1.218 240 Y HN 0.037 nan 8.280 nan 0.000 0.630 241 P HA 0.324 nan 4.420 nan 0.000 0.289 241 P C 0.560 177.944 177.300 0.141 0.000 1.300 241 P CA -0.515 62.670 63.100 0.141 0.000 0.828 241 P CB 1.332 33.147 31.700 0.192 0.000 1.235 242 G N -0.291 108.614 108.800 0.176 0.000 2.424 242 G HA2 -0.199 3.746 3.960 -0.026 0.000 0.294 242 G HA3 -0.199 3.746 3.960 -0.026 0.000 0.294 242 G C 0.905 175.845 174.900 0.067 0.000 0.939 242 G CA 0.330 45.476 45.100 0.077 0.000 1.143 242 G HN 0.842 nan 8.290 nan 0.000 0.507 243 G N -1.191 107.662 108.800 0.088 0.000 2.920 243 G HA2 0.510 4.454 3.960 -0.026 0.000 0.208 243 G HA3 0.510 4.454 3.960 -0.026 0.000 0.208 243 G C 1.258 176.199 174.900 0.069 0.000 1.159 243 G CA 1.228 46.365 45.100 0.062 0.000 0.784 243 G HN 1.884 nan 8.290 nan 0.000 0.535 244 G N -0.747 108.099 108.800 0.076 0.000 2.613 244 G HA2 -0.208 3.736 3.960 -0.026 0.000 0.199 244 G HA3 -0.208 3.736 3.960 -0.026 0.000 0.199 244 G C 0.838 175.757 174.900 0.031 0.000 0.991 244 G CA 0.365 45.454 45.100 -0.017 0.000 0.756 244 G HN 0.246 nan 8.290 nan 0.000 0.515 245 F N 1.927 121.880 119.950 0.004 0.000 2.126 245 F HA 0.090 4.601 4.527 -0.026 0.000 0.299 245 F C 2.383 178.181 175.800 -0.003 0.000 1.096 245 F CA 2.561 60.588 58.000 0.044 0.000 1.255 245 F CB -0.014 38.996 39.000 0.017 0.000 0.997 245 F HN 0.158 nan 8.300 nan 0.000 0.479 246 K N 0.191 120.570 120.400 -0.035 0.000 2.063 246 K HA -0.197 4.108 4.320 -0.026 0.000 0.208 246 K C 1.770 178.219 176.600 -0.251 0.000 1.048 246 K CA 1.908 58.112 56.287 -0.137 0.000 0.928 246 K CB -0.319 32.183 32.500 0.002 0.000 0.713 246 K HN 0.361 nan 8.250 nan 0.000 0.442 247 D N -0.189 120.029 120.400 -0.304 0.000 2.117 247 D HA -0.150 4.475 4.640 -0.026 0.000 0.198 247 D C 1.697 177.785 176.300 -0.355 0.000 0.982 247 D CA 1.216 54.986 54.000 -0.383 0.000 0.828 247 D CB -0.275 40.160 40.800 -0.609 0.000 0.967 247 D HN 0.291 nan 8.370 nan 0.000 0.464 248 F N 0.940 120.770 119.950 -0.199 0.000 2.710 248 F HA -0.001 4.512 4.527 -0.024 0.000 0.298 248 F C 1.889 177.489 175.800 -0.333 0.000 1.137 248 F CA 0.563 58.428 58.000 -0.226 0.000 1.444 248 F CB 0.173 39.072 39.000 -0.169 0.000 1.111 248 F HN -0.079 nan 8.300 nan 0.000 0.580 249 T N -3.153 111.220 114.554 -0.301 0.000 3.182 249 T HA 0.146 4.481 4.350 -0.026 0.000 0.277 249 T C 1.567 176.072 174.700 -0.325 0.000 1.013 249 T CA -0.478 61.386 62.100 -0.393 0.000 0.900 249 T CB -0.041 68.443 68.868 -0.640 0.000 1.098 249 T HN 0.168 nan 8.240 nan 0.000 0.543 250 R N 2.002 122.347 120.500 -0.259 0.000 2.119 250 R HA -0.101 4.224 4.340 -0.026 0.000 0.246 250 R C 2.191 178.350 176.300 -0.234 0.000 1.146 250 R CA 2.154 58.130 56.100 -0.206 0.000 0.962 250 R CB -0.536 29.666 30.300 -0.163 0.000 0.863 250 R HN 0.748 nan 8.270 nan 0.000 0.442 251 I N -2.293 118.082 120.570 -0.326 0.000 3.291 251 I HA 0.104 4.258 4.170 -0.026 0.000 0.279 251 I C 1.711 177.512 176.117 -0.527 0.000 1.294 251 I CA 1.103 62.164 61.300 -0.398 0.000 1.428 251 I CB -0.261 37.327 38.000 -0.686 0.000 1.070 251 I HN 0.049 nan 8.210 nan 0.000 0.478 252 A N 1.787 124.302 122.820 -0.508 0.000 2.206 252 A HA 0.031 4.335 4.320 -0.026 0.000 0.211 252 A C 2.017 179.565 177.584 -0.059 0.000 1.158 252 A CA 0.445 52.191 52.037 -0.486 0.000 0.761 252 A CB -0.415 18.420 19.000 -0.275 0.000 0.801 252 A HN 0.498 nan 8.150 nan 0.000 0.473 253 K N 0.675 121.025 120.400 -0.083 0.000 2.487 253 K HA 0.138 4.442 4.320 -0.026 0.000 0.192 253 K C 0.286 176.907 176.600 0.035 0.000 1.027 253 K CA -0.022 56.262 56.287 -0.005 0.000 1.054 253 K CB 0.170 32.636 32.500 -0.057 0.000 0.824 253 K HN 0.336 nan 8.250 nan 0.000 0.510 254 S N 1.525 117.268 115.700 0.072 0.000 2.606 254 S HA -0.049 4.406 4.470 -0.026 0.000 0.257 254 S C 0.021 174.791 174.600 0.283 0.000 1.327 254 S CA -0.538 57.769 58.200 0.179 0.000 0.984 254 S CB 0.521 63.879 63.200 0.263 0.000 0.941 254 S HN 0.230 nan 8.310 nan 0.000 0.576 255 D N 0.467 121.043 120.400 0.293 0.000 2.348 255 D HA 0.249 4.873 4.640 -0.026 0.000 0.253 255 D C -1.752 174.676 176.300 0.212 0.000 1.161 255 D CA -1.649 52.465 54.000 0.189 0.000 0.876 255 D CB 0.960 41.826 40.800 0.110 0.000 1.160 255 D HN 0.018 nan 8.370 nan 0.000 0.459 256 P HA -0.059 nan 4.420 nan 0.000 0.217 256 P C 1.121 178.424 177.300 0.004 0.000 1.150 256 P CA 0.892 64.016 63.100 0.040 0.000 0.832 256 P CB 0.206 31.911 31.700 0.007 0.000 0.787 257 I N -1.684 118.880 120.570 -0.009 0.000 2.286 257 I HA -0.180 3.974 4.170 -0.026 0.000 0.245 257 I C 2.514 178.554 176.117 -0.128 0.000 1.104 257 I CA 1.109 62.376 61.300 -0.055 0.000 1.397 257 I CB -0.474 37.501 38.000 -0.041 0.000 1.072 257 I HN -0.082 nan 8.210 nan 0.000 0.417 258 M N 0.194 119.708 119.600 -0.142 0.000 2.082 258 M HA -0.281 4.183 4.480 -0.026 0.000 0.258 258 M C 2.165 178.121 176.300 -0.572 0.000 1.069 258 M CA 2.345 57.445 55.300 -0.333 0.000 1.102 258 M CB -0.250 32.163 32.600 -0.311 0.000 1.336 258 M HN 0.188 nan 8.290 nan 0.000 0.404 259 W N 0.244 121.377 121.300 -0.278 0.000 2.418 259 W HA -0.034 4.610 4.660 -0.027 0.000 0.292 259 W C 2.716 178.902 176.519 -0.555 0.000 1.213 259 W CA 1.081 58.115 57.345 -0.518 0.000 1.283 259 W CB -0.393 28.806 29.460 -0.435 0.000 1.119 259 W HN 0.257 nan 8.180 nan 0.000 0.542 260 R N 1.182 121.609 120.500 -0.121 0.000 2.091 260 R HA -0.191 4.133 4.340 -0.026 0.000 0.238 260 R C 1.202 177.444 176.300 -0.098 0.000 1.136 260 R CA 2.401 58.478 56.100 -0.038 0.000 0.959 260 R CB -0.925 29.361 30.300 -0.024 0.000 0.856 260 R HN 0.096 nan 8.270 nan 0.000 0.437 261 D N 0.527 120.804 120.400 -0.204 0.000 2.097 261 D HA -0.106 4.519 4.640 -0.026 0.000 0.195 261 D C 2.053 178.176 176.300 -0.295 0.000 0.989 261 D CA 1.550 55.406 54.000 -0.240 0.000 0.827 261 D CB -0.242 40.375 40.800 -0.304 0.000 0.966 261 D HN 0.301 nan 8.370 nan 0.000 0.456 262 I N 0.083 120.358 120.570 -0.492 0.000 2.163 262 I HA -0.275 3.880 4.170 -0.026 0.000 0.243 262 I C 1.970 177.937 176.117 -0.250 0.000 1.085 262 I CA 0.753 61.705 61.300 -0.580 0.000 1.347 262 I CB -0.216 37.113 38.000 -1.119 0.000 1.044 262 I HN -0.056 nan 8.210 nan 0.000 0.408 263 F N 0.751 120.638 119.950 -0.105 0.000 2.171 263 F HA -0.156 4.355 4.527 -0.027 0.000 0.300 263 F C 2.292 178.078 175.800 -0.023 0.000 1.090 263 F CA 1.186 59.185 58.000 -0.002 0.000 1.293 263 F CB -1.028 38.016 39.000 0.073 0.000 1.013 263 F HN -0.017 nan 8.300 nan 0.000 0.486 264 L N -0.728 120.574 121.223 0.132 0.000 2.044 264 L HA -0.141 4.184 4.340 -0.026 0.000 0.205 264 L C 2.436 179.318 176.870 0.020 0.000 1.075 264 L CA 1.383 56.258 54.840 0.059 0.000 0.747 264 L CB -0.692 41.379 42.059 0.019 0.000 0.903 264 L HN 0.011 nan 8.230 nan 0.000 0.435 265 E N 0.829 121.006 120.200 -0.039 0.000 2.160 265 E HA -0.244 4.090 4.350 -0.026 0.000 0.195 265 E C 1.511 178.118 176.600 0.012 0.000 0.991 265 E CA 1.267 57.639 56.400 -0.047 0.000 0.810 265 E CB -0.091 29.533 29.700 -0.127 0.000 0.742 265 E HN 0.357 nan 8.360 nan 0.000 0.466 266 N N -0.290 118.433 118.700 0.039 0.000 2.320 266 N HA -0.003 4.722 4.740 -0.026 0.000 0.237 266 N C 1.166 176.769 175.510 0.154 0.000 1.129 266 N CA -0.061 53.065 53.050 0.127 0.000 0.854 266 N CB 0.031 38.635 38.487 0.194 0.000 1.083 266 N HN 0.068 nan 8.380 nan 0.000 0.504 267 K N 0.989 121.457 120.400 0.114 0.000 2.059 267 K HA -0.233 4.072 4.320 -0.026 0.000 0.212 267 K C 0.981 177.644 176.600 0.104 0.000 1.050 267 K CA 1.814 58.164 56.287 0.106 0.000 0.927 267 K CB 0.164 32.707 32.500 0.072 0.000 0.714 267 K HN 0.134 nan 8.250 nan 0.000 0.447 268 E N 0.751 121.013 120.200 0.104 0.000 2.028 268 E HA -0.110 4.225 4.350 -0.026 0.000 0.191 268 E C 1.957 178.633 176.600 0.127 0.000 0.988 268 E CA 1.374 57.834 56.400 0.101 0.000 0.799 268 E CB -0.230 29.527 29.700 0.095 0.000 0.755 268 E HN 0.372 nan 8.360 nan 0.000 0.447 269 N N 0.318 119.116 118.700 0.162 0.000 2.205 269 N HA -0.139 4.585 4.740 -0.026 0.000 0.186 269 N C 1.789 177.395 175.510 0.160 0.000 1.015 269 N CA 1.139 54.300 53.050 0.184 0.000 0.862 269 N CB -0.132 38.489 38.487 0.223 0.000 0.986 269 N HN 0.044 nan 8.380 nan 0.000 0.429 270 V N 1.606 121.628 119.914 0.179 0.000 2.379 270 V HA -0.164 3.940 4.120 -0.026 0.000 0.245 270 V C 2.434 178.578 176.094 0.083 0.000 1.044 270 V CA 1.085 63.486 62.300 0.168 0.000 1.036 270 V CB -0.309 31.637 31.823 0.204 0.000 0.664 270 V HN 0.210 nan 8.190 nan 0.000 0.453 271 M N 0.006 119.650 119.600 0.073 0.000 2.080 271 M HA -0.197 4.267 4.480 -0.026 0.000 0.260 271 M C 2.177 178.521 176.300 0.073 0.000 1.068 271 M CA 1.771 57.104 55.300 0.056 0.000 1.109 271 M CB -1.309 31.322 32.600 0.052 0.000 1.342 271 M HN 0.290 nan 8.290 nan 0.000 0.405 272 K N -0.014 120.442 120.400 0.093 0.000 2.063 272 K HA -0.123 4.181 4.320 -0.026 0.000 0.208 272 K C 1.953 178.612 176.600 0.097 0.000 1.048 272 K CA 1.587 57.940 56.287 0.109 0.000 0.928 272 K CB 0.007 32.599 32.500 0.155 0.000 0.713 272 K HN 0.268 nan 8.250 nan 0.000 0.442 273 A N 1.186 124.049 122.820 0.072 0.000 1.872 273 A HA -0.090 4.214 4.320 -0.026 0.000 0.214 273 A C 2.057 179.693 177.584 0.088 0.000 1.187 273 A CA 1.206 53.268 52.037 0.042 0.000 0.614 273 A CB -0.491 18.510 19.000 0.002 0.000 0.826 273 A HN 0.302 nan 8.150 nan 0.000 0.442 274 I N -0.289 120.325 120.570 0.073 0.000 2.208 274 I HA -0.299 3.856 4.170 -0.026 0.000 0.245 274 I C 2.575 178.795 176.117 0.172 0.000 1.097 274 I CA 1.911 63.273 61.300 0.103 0.000 1.363 274 I CB -0.343 37.680 38.000 0.038 0.000 1.051 274 I HN 0.581 nan 8.210 nan 0.000 0.413 275 E N 1.222 121.492 120.200 0.117 0.000 2.085 275 E HA -0.211 4.124 4.350 -0.026 0.000 0.194 275 E C 2.288 178.951 176.600 0.105 0.000 0.994 275 E CA 1.467 57.928 56.400 0.101 0.000 0.801 275 E CB -0.281 29.466 29.700 0.078 0.000 0.743 275 E HN 0.500 nan 8.360 nan 0.000 0.453 276 G N 0.644 109.513 108.800 0.115 0.000 2.476 276 G HA2 -0.329 3.616 3.960 -0.026 0.000 0.218 276 G HA3 -0.329 3.616 3.960 -0.026 0.000 0.218 276 G C 1.374 176.347 174.900 0.123 0.000 1.164 276 G CA 0.899 46.063 45.100 0.107 0.000 0.768 276 G HN 0.425 nan 8.290 nan 0.000 0.560 277 F N 1.609 121.570 119.950 0.020 0.000 2.102 277 F HA -0.018 4.491 4.527 -0.030 0.000 0.298 277 F C 2.677 178.498 175.800 0.034 0.000 1.105 277 F CA 2.102 60.114 58.000 0.020 0.000 1.239 277 F CB -0.304 38.699 39.000 0.005 0.000 0.991 277 F HN 0.266 nan 8.300 nan 0.000 0.474 278 E N 0.295 120.528 120.200 0.054 0.000 2.097 278 E HA -0.278 4.056 4.350 -0.026 0.000 0.196 278 E C 2.069 178.606 176.600 -0.106 0.000 1.000 278 E CA 1.876 58.240 56.400 -0.060 0.000 0.804 278 E CB -0.197 29.547 29.700 0.074 0.000 0.740 278 E HN 0.490 nan 8.360 nan 0.000 0.454 279 K N 0.236 120.613 120.400 -0.038 0.000 2.148 279 K HA -0.055 4.249 4.320 -0.026 0.000 0.204 279 K C 2.353 178.954 176.600 0.001 0.000 1.050 279 K CA 1.072 57.351 56.287 -0.013 0.000 0.942 279 K CB -0.009 32.497 32.500 0.011 0.000 0.724 279 K HN -0.085 nan 8.250 nan 0.000 0.446 280 S N 1.189 116.863 115.700 -0.043 0.000 2.355 280 S HA -0.092 4.362 4.470 -0.026 0.000 0.222 280 S C 1.794 176.371 174.600 -0.039 0.000 1.031 280 S CA 0.843 59.061 58.200 0.029 0.000 0.993 280 S CB -0.209 62.965 63.200 -0.043 0.000 0.859 280 S HN 0.161 nan 8.310 nan 0.000 0.453 281 L N 2.680 123.701 121.223 -0.337 0.000 2.042 281 L HA -0.095 4.229 4.340 -0.026 0.000 0.210 281 L C 1.545 178.314 176.870 -0.169 0.000 1.076 281 L CA 1.754 56.389 54.840 -0.341 0.000 0.749 281 L CB -1.031 40.711 42.059 -0.527 0.000 0.893 281 L HN 0.311 nan 8.230 nan 0.000 0.432 282 N N -1.977 116.661 118.700 -0.103 0.000 2.166 282 N HA -0.248 4.477 4.740 -0.026 0.000 0.186 282 N C 1.828 177.349 175.510 0.018 0.000 1.019 282 N CA 1.071 54.097 53.050 -0.040 0.000 0.856 282 N CB -0.330 38.146 38.487 -0.018 0.000 0.993 282 N HN 0.590 nan 8.380 nan 0.000 0.426 283 H N 0.836 119.868 119.070 -0.063 0.000 2.319 283 H HA -0.124 4.411 4.556 -0.035 0.000 0.299 283 H C 2.326 177.547 175.328 -0.179 0.000 1.092 283 H CA 0.961 56.985 56.048 -0.040 0.000 1.302 283 H CB 0.049 29.869 29.762 0.096 0.000 1.373 283 H HN 0.111 nan 8.280 nan 0.000 0.497 284 L N 1.780 122.764 121.223 -0.400 0.000 2.012 284 L HA -0.188 4.136 4.340 -0.026 0.000 0.210 284 L C 2.216 178.860 176.870 -0.377 0.000 1.073 284 L CA 1.784 56.190 54.840 -0.724 0.000 0.748 284 L CB -0.562 41.082 42.059 -0.692 0.000 0.891 284 L HN 0.187 nan 8.230 nan 0.000 0.431 285 K N -0.631 119.636 120.400 -0.221 0.000 2.044 285 K HA -0.209 4.096 4.320 -0.026 0.000 0.210 285 K C 2.009 178.543 176.600 -0.111 0.000 1.049 285 K CA 1.773 57.977 56.287 -0.138 0.000 0.927 285 K CB -0.344 32.104 32.500 -0.087 0.000 0.713 285 K HN 0.439 nan 8.250 nan 0.000 0.443 286 E N 0.919 121.072 120.200 -0.079 0.000 2.106 286 E HA -0.111 4.224 4.350 -0.026 0.000 0.192 286 E C 2.167 178.735 176.600 -0.054 0.000 0.984 286 E CA 0.763 57.142 56.400 -0.036 0.000 0.806 286 E CB -0.063 29.650 29.700 0.021 0.000 0.750 286 E HN 0.319 nan 8.360 nan 0.000 0.458 287 L N 0.490 121.647 121.223 -0.111 0.000 2.083 287 L HA -0.170 4.154 4.340 -0.026 0.000 0.209 287 L C 2.462 179.260 176.870 -0.120 0.000 1.083 287 L CA 0.861 55.623 54.840 -0.131 0.000 0.752 287 L CB -0.355 41.549 42.059 -0.257 0.000 0.899 287 L HN 0.107 nan 8.230 nan 0.000 0.433 288 I N -1.133 119.352 120.570 -0.142 0.000 2.162 288 I HA -0.235 3.919 4.170 -0.026 0.000 0.238 288 I C 2.512 178.586 176.117 -0.072 0.000 1.076 288 I CA 0.922 62.156 61.300 -0.110 0.000 1.353 288 I CB -0.329 37.600 38.000 -0.119 0.000 1.063 288 I HN -0.063 nan 8.210 nan 0.000 0.408 289 V N 1.146 121.022 119.914 -0.064 0.000 2.278 289 V HA -0.313 3.791 4.120 -0.026 0.000 0.251 289 V C 2.205 178.277 176.094 -0.036 0.000 1.062 289 V CA 2.043 64.316 62.300 -0.044 0.000 1.038 289 V CB -0.739 31.062 31.823 -0.038 0.000 0.646 289 V HN 0.408 nan 8.190 nan 0.000 0.447 290 R N -0.481 119.998 120.500 -0.035 0.000 2.320 290 R HA 0.138 4.462 4.340 -0.026 0.000 0.211 290 R C 0.204 176.488 176.300 -0.026 0.000 0.931 290 R CA -0.002 56.083 56.100 -0.025 0.000 1.071 290 R CB -0.079 30.212 30.300 -0.015 0.000 1.025 290 R HN 0.593 nan 8.270 nan 0.000 0.495 291 E N 0.096 120.274 120.200 -0.035 0.000 2.210 291 E HA -0.213 4.121 4.350 -0.026 0.000 0.201 291 E C -0.772 175.811 176.600 -0.027 0.000 1.339 291 E CA 0.379 56.759 56.400 -0.033 0.000 0.699 291 E CB -1.112 28.572 29.700 -0.026 0.000 1.126 291 E HN 0.437 nan 8.360 nan 0.000 0.355 292 A N 1.415 124.216 122.820 -0.032 0.000 2.666 292 A HA 0.257 4.561 4.320 -0.026 0.000 0.312 292 A C 1.036 178.607 177.584 -0.022 0.000 1.471 292 A CA -0.189 51.836 52.037 -0.020 0.000 1.134 292 A CB 0.298 19.291 19.000 -0.012 0.000 1.129 292 A HN 0.298 nan 8.150 nan 0.000 0.539 293 E N 1.186 121.377 120.200 -0.016 0.000 2.038 293 E HA -0.212 4.123 4.350 -0.026 0.000 0.195 293 E C 1.816 178.411 176.600 -0.009 0.000 1.000 293 E CA 2.009 58.400 56.400 -0.016 0.000 0.803 293 E CB 0.051 29.744 29.700 -0.012 0.000 0.750 293 E HN 0.870 nan 8.360 nan 0.000 0.448 294 E N -0.098 120.102 120.200 -0.001 0.000 2.047 294 E HA -0.211 4.123 4.350 -0.026 0.000 0.191 294 E C 1.755 178.364 176.600 0.015 0.000 0.987 294 E CA 1.172 57.576 56.400 0.007 0.000 0.799 294 E CB 0.110 29.816 29.700 0.010 0.000 0.752 294 E HN 0.174 nan 8.360 nan 0.000 0.449 295 E N 0.594 120.804 120.200 0.017 0.000 2.072 295 E HA -0.182 4.152 4.350 -0.026 0.000 0.191 295 E C 1.929 178.540 176.600 0.019 0.000 0.985 295 E CA 0.749 57.170 56.400 0.035 0.000 0.801 295 E CB -0.187 29.544 29.700 0.051 0.000 0.750 295 E HN 0.183 nan 8.360 nan 0.000 0.452 296 L N 0.232 121.440 121.223 -0.025 0.000 2.017 296 L HA -0.107 4.218 4.340 -0.026 0.000 0.208 296 L C 2.226 179.092 176.870 -0.006 0.000 1.073 296 L CA 1.407 56.206 54.840 -0.068 0.000 0.745 296 L CB -0.609 41.392 42.059 -0.098 0.000 0.894 296 L HN 0.097 nan 8.230 nan 0.000 0.432 297 V N -0.174 119.743 119.914 0.004 0.000 2.407 297 V HA -0.216 3.889 4.120 -0.026 0.000 0.248 297 V C 2.592 178.711 176.094 0.041 0.000 1.055 297 V CA 1.818 64.129 62.300 0.019 0.000 1.049 297 V CB -0.419 31.410 31.823 0.009 0.000 0.662 297 V HN 0.559 nan 8.190 nan 0.000 0.455 298 E N -0.678 119.550 120.200 0.046 0.000 2.085 298 E HA -0.279 4.055 4.350 -0.026 0.000 0.194 298 E C 1.979 178.624 176.600 0.074 0.000 0.994 298 E CA 2.103 58.534 56.400 0.051 0.000 0.801 298 E CB -0.482 29.249 29.700 0.051 0.000 0.743 298 E HN 0.848 nan 8.360 nan 0.000 0.453 299 Y N 1.247 121.513 120.300 -0.057 0.000 2.181 299 Y HA -0.180 4.374 4.550 0.008 0.000 0.288 299 Y C 2.265 178.125 175.900 -0.067 0.000 1.146 299 Y CA 1.333 59.382 58.100 -0.085 0.000 1.164 299 Y CB -0.102 38.247 38.460 -0.185 0.000 0.982 299 Y HN -0.055 nan 8.280 nan 0.000 0.515 300 L N -0.069 121.292 121.223 0.230 0.000 2.217 300 L HA -0.148 4.177 4.340 -0.026 0.000 0.211 300 L C 2.190 179.096 176.870 0.060 0.000 1.107 300 L CA 0.707 55.639 54.840 0.154 0.000 0.783 300 L CB -0.443 41.670 42.059 0.089 0.000 0.919 300 L HN 0.076 nan 8.230 nan 0.000 0.442 301 K N 0.697 121.120 120.400 0.038 0.000 2.362 301 K HA -0.124 4.181 4.320 -0.026 0.000 0.200 301 K C 1.703 178.298 176.600 -0.008 0.000 1.046 301 K CA 0.823 57.118 56.287 0.014 0.000 0.952 301 K CB -0.092 32.415 32.500 0.013 0.000 0.753 301 K HN 0.427 nan 8.250 nan 0.000 0.466 302 E N 0.609 120.787 120.200 -0.036 0.000 2.331 302 E HA -0.143 4.191 4.350 -0.026 0.000 0.199 302 E C 1.650 178.220 176.600 -0.050 0.000 1.008 302 E CA 1.133 57.490 56.400 -0.071 0.000 0.843 302 E CB -0.162 29.441 29.700 -0.162 0.000 0.761 302 E HN 0.184 nan 8.360 nan 0.000 0.507 303 V N -0.882 119.018 119.914 -0.024 0.000 3.141 303 V HA -0.082 4.023 4.120 -0.026 0.000 0.265 303 V C 1.431 177.523 176.094 -0.003 0.000 1.126 303 V CA 1.143 63.438 62.300 -0.009 0.000 1.141 303 V CB -0.130 31.700 31.823 0.012 0.000 0.743 303 V HN 0.039 nan 8.190 nan 0.000 0.492 304 K N 1.566 121.964 120.400 -0.004 0.000 2.444 304 K HA 0.328 4.633 4.320 -0.026 0.000 0.193 304 K C 0.698 177.294 176.600 -0.006 0.000 1.024 304 K CA 0.074 56.360 56.287 -0.001 0.000 1.077 304 K CB -0.360 32.141 32.500 0.001 0.000 0.833 304 K HN 0.801 nan 8.250 nan 0.000 0.517 305 I N -0.916 119.646 120.570 -0.013 0.000 2.648 305 I HA 0.065 4.219 4.170 -0.026 0.000 0.284 305 I C 1.336 177.447 176.117 -0.011 0.000 1.153 305 I CA -0.244 61.047 61.300 -0.015 0.000 1.426 305 I CB 0.676 38.662 38.000 -0.023 0.000 1.381 305 I HN -0.343 nan 8.210 nan 0.000 0.571 306 K N 4.206 124.601 120.400 -0.008 0.000 2.113 306 K HA -0.082 4.222 4.320 -0.026 0.000 0.208 306 K C 0.974 177.570 176.600 -0.006 0.000 1.047 306 K CA 1.287 57.571 56.287 -0.006 0.000 0.928 306 K CB -0.310 32.188 32.500 -0.004 0.000 0.716 306 K HN 0.700 nan 8.250 nan 0.000 0.446 307 R N 0.000 120.494 120.500 -0.010 0.000 2.786 307 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 307 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 307 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535