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 2grl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKIGSVLKQ IRQELNYHQI DLYSGIMSKS VYIKVEADSR PISVEELSKF DATA SEQUENCE SERLGVNFFE ILNRAGMNTK SVNETGKEKL LISKIFTNPD LFDKNFQRIE DATA SEQUENCE PKRLTSLQYF SIYLGYISIA HHYNIEVPTF NKTITSDLKH LYDKRTTFFG DATA SEQUENCE IDYEIVSNLL NVLPYEEVSS IIKPMYPIVD SFGKDYDLTI QTVLKNALTI DATA SEQUENCE SIMNRNLKEA QYYINQFEHL KTIKNISING YYDLEINYLK QIYQFLTDKN DATA SEQUENCE IDSYLNAVNI INIFKIIGKE DIHRSLVEEL TKISAK 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 0.000 175.996 176.300 -0.506 0.000 1.140 1 M CA 0.000 54.992 55.300 -0.513 0.000 0.988 1 M CB 0.000 32.041 32.600 -0.932 0.000 1.302 2 F N 2.477 122.421 119.950 -0.009 0.000 2.408 2 F HA 0.383 4.949 4.527 0.064 0.000 0.344 2 F C 0.348 176.135 175.800 -0.021 0.000 1.112 2 F CA -0.591 57.400 58.000 -0.015 0.000 1.096 2 F CB 0.395 39.385 39.000 -0.018 0.000 1.129 2 F HN -0.099 nan 8.300 nan 0.000 0.486 3 K N 3.445 123.937 120.400 0.154 0.000 2.278 3 K HA 0.252 4.612 4.320 0.066 0.000 0.237 3 K C 0.963 177.596 176.600 0.055 0.000 1.229 3 K CA 0.217 56.546 56.287 0.069 0.000 1.155 3 K CB -0.542 31.982 32.500 0.040 0.000 1.590 3 K HN 0.651 nan 8.250 nan 0.000 0.290 4 I N -0.388 120.218 120.570 0.059 0.000 2.353 4 I HA -0.171 4.039 4.170 0.066 0.000 0.248 4 I C 2.218 178.326 176.117 -0.014 0.000 1.119 4 I CA 1.049 62.361 61.300 0.019 0.000 1.417 4 I CB -0.168 37.848 38.000 0.026 0.000 1.078 4 I HN 0.654 nan 8.210 nan 0.000 0.421 5 G N 1.159 109.940 108.800 -0.031 0.000 2.480 5 G HA2 -0.324 3.676 3.960 0.066 0.000 0.216 5 G HA3 -0.324 3.676 3.960 0.066 0.000 0.216 5 G C 1.803 176.655 174.900 -0.080 0.000 1.200 5 G CA 1.298 46.343 45.100 -0.092 0.000 0.782 5 G HN 0.502 nan 8.290 nan 0.000 0.554 6 S N 0.199 115.872 115.700 -0.046 0.000 2.399 6 S HA -0.093 4.417 4.470 0.066 0.000 0.231 6 S C 2.254 176.844 174.600 -0.018 0.000 1.022 6 S CA 1.406 59.588 58.200 -0.030 0.000 0.983 6 S CB -0.431 62.760 63.200 -0.015 0.000 0.803 6 S HN 0.126 nan 8.310 nan 0.000 0.480 7 V N 2.104 122.009 119.914 -0.015 0.000 2.358 7 V HA -0.092 4.068 4.120 0.066 0.000 0.246 7 V C 2.531 178.620 176.094 -0.007 0.000 1.047 7 V CA 1.581 63.876 62.300 -0.009 0.000 1.035 7 V CB -0.850 30.964 31.823 -0.015 0.000 0.658 7 V HN 0.451 nan 8.190 nan 0.000 0.452 8 L N 0.186 121.396 121.223 -0.021 0.000 1.989 8 L HA -0.254 4.126 4.340 0.066 0.000 0.211 8 L C 2.643 179.517 176.870 0.005 0.000 1.071 8 L CA 2.392 57.222 54.840 -0.017 0.000 0.749 8 L CB -0.735 41.278 42.059 -0.077 0.000 0.890 8 L HN 0.360 nan 8.230 nan 0.000 0.431 9 K N 0.312 120.707 120.400 -0.009 0.000 2.063 9 K HA -0.302 4.058 4.320 0.066 0.000 0.208 9 K C 2.150 178.765 176.600 0.026 0.000 1.048 9 K CA 2.017 58.316 56.287 0.020 0.000 0.928 9 K CB -0.202 32.298 32.500 0.001 0.000 0.713 9 K HN 0.337 nan 8.250 nan 0.000 0.442 10 Q N 0.762 120.570 119.800 0.013 0.000 2.030 10 Q HA -0.186 4.193 4.340 0.066 0.000 0.204 10 Q C 2.114 178.127 176.000 0.022 0.000 0.986 10 Q CA 2.148 57.959 55.803 0.014 0.000 0.843 10 Q CB -0.164 28.579 28.738 0.008 0.000 0.904 10 Q HN 0.504 nan 8.270 nan 0.000 0.420 11 I N 0.162 120.751 120.570 0.032 0.000 2.252 11 I HA -0.246 3.964 4.170 0.066 0.000 0.245 11 I C 2.836 179.002 176.117 0.083 0.000 1.102 11 I CA 1.064 62.395 61.300 0.051 0.000 1.385 11 I CB -0.466 37.568 38.000 0.058 0.000 1.064 11 I HN 0.264 nan 8.210 nan 0.000 0.414 12 R N 1.007 121.564 120.500 0.094 0.000 2.103 12 R HA -0.235 4.145 4.340 0.066 0.000 0.242 12 R C 2.266 178.619 176.300 0.088 0.000 1.142 12 R CA 1.896 58.083 56.100 0.144 0.000 0.960 12 R CB -0.119 30.245 30.300 0.106 0.000 0.858 12 R HN 0.476 nan 8.270 nan 0.000 0.439 13 Q N -0.591 119.231 119.800 0.036 0.000 2.137 13 Q HA -0.167 4.213 4.340 0.066 0.000 0.198 13 Q C 1.894 177.871 176.000 -0.038 0.000 0.960 13 Q CA 1.296 57.094 55.803 -0.009 0.000 0.847 13 Q CB 0.016 28.756 28.738 0.002 0.000 0.915 13 Q HN 0.244 nan 8.270 nan 0.000 0.448 14 E N 0.857 121.045 120.200 -0.020 0.000 2.118 14 E HA -0.177 4.212 4.350 0.066 0.000 0.195 14 E C 1.143 177.696 176.600 -0.080 0.000 0.992 14 E CA 1.034 57.413 56.400 -0.035 0.000 0.804 14 E CB -0.005 29.687 29.700 -0.012 0.000 0.741 14 E HN 0.154 nan 8.360 nan 0.000 0.458 15 L N 1.333 122.496 121.223 -0.099 0.000 2.591 15 L HA 0.143 4.523 4.340 0.066 0.000 0.228 15 L C -0.091 176.496 176.870 -0.472 0.000 1.133 15 L CA 0.460 55.147 54.840 -0.256 0.000 0.880 15 L CB -0.853 41.079 42.059 -0.211 0.000 1.033 15 L HN 0.151 nan 8.230 nan 0.000 0.450 16 N N -0.886 117.634 118.700 -0.299 0.000 2.738 16 N HA -0.268 4.511 4.740 0.066 0.000 0.249 16 N C -0.752 174.498 175.510 -0.434 0.000 1.047 16 N CA 0.691 53.549 53.050 -0.320 0.000 0.707 16 N CB -1.589 36.733 38.487 -0.276 0.000 0.937 16 N HN 0.232 nan 8.380 nan 0.000 0.545 17 Y N 0.010 120.170 120.300 -0.234 0.000 2.419 17 Y HA 0.411 5.000 4.550 0.066 0.000 0.328 17 Y C 1.355 177.049 175.900 -0.344 0.000 1.162 17 Y CA -0.427 57.517 58.100 -0.260 0.000 1.174 17 Y CB 0.886 39.268 38.460 -0.130 0.000 1.228 17 Y HN 0.088 nan 8.280 nan 0.000 0.473 18 H N 1.584 120.725 119.070 0.117 0.000 2.483 18 H HA 0.164 4.760 4.556 0.066 0.000 0.338 18 H C 0.601 175.892 175.328 -0.060 0.000 1.152 18 H CA -0.311 55.753 56.048 0.027 0.000 1.264 18 H CB 1.467 31.229 29.762 -0.001 0.000 1.510 18 H HN 0.790 nan 8.280 nan 0.000 0.530 19 Q N 0.949 120.815 119.800 0.110 0.000 2.118 19 Q HA -0.205 4.175 4.340 0.066 0.000 0.211 19 Q C 1.868 177.597 176.000 -0.452 0.000 0.998 19 Q CA 1.872 57.674 55.803 -0.002 0.000 0.872 19 Q CB -0.122 28.808 28.738 0.320 0.000 0.925 19 Q HN 0.511 nan 8.270 nan 0.000 0.414 20 I N 1.498 121.782 120.570 -0.477 0.000 2.236 20 I HA -0.301 3.909 4.170 0.066 0.000 0.249 20 I C 1.768 177.438 176.117 -0.745 0.000 1.102 20 I CA 1.541 62.242 61.300 -0.999 0.000 1.365 20 I CB -0.664 37.106 38.000 -0.383 0.000 1.051 20 I HN 0.128 nan 8.210 nan 0.000 0.420 21 D N 0.140 120.314 120.400 -0.377 0.000 2.178 21 D HA -0.120 4.559 4.640 0.066 0.000 0.201 21 D C 2.220 178.312 176.300 -0.346 0.000 0.980 21 D CA 1.086 54.915 54.000 -0.285 0.000 0.842 21 D CB 0.065 40.759 40.800 -0.177 0.000 0.948 21 D HN 0.253 nan 8.370 nan 0.000 0.472 22 L N 0.071 121.026 121.223 -0.446 0.000 2.130 22 L HA -0.085 4.294 4.340 0.066 0.000 0.200 22 L C 2.565 179.337 176.870 -0.164 0.000 1.075 22 L CA 1.038 55.670 54.840 -0.346 0.000 0.768 22 L CB -1.297 40.398 42.059 -0.607 0.000 0.933 22 L HN 0.188 nan 8.230 nan 0.000 0.451 23 Y N 0.020 120.067 120.300 -0.421 0.000 2.395 23 Y HA 0.274 4.863 4.550 0.066 0.000 0.293 23 Y C 1.690 177.588 175.900 -0.004 0.000 1.123 23 Y CA 0.100 58.139 58.100 -0.102 0.000 1.227 23 Y CB -1.098 37.258 38.460 -0.172 0.000 1.012 23 Y HN 0.122 nan 8.280 nan 0.000 0.552 24 S N 1.776 117.315 115.700 -0.267 0.000 2.998 24 S HA 0.305 4.815 4.470 0.066 0.000 0.348 24 S C 1.467 176.077 174.600 0.018 0.000 1.210 24 S CA 0.758 58.899 58.200 -0.098 0.000 1.118 24 S CB -1.401 61.669 63.200 -0.216 0.000 0.832 24 S HN 1.402 nan 8.310 nan 0.000 0.516 25 G N 1.810 110.657 108.800 0.078 0.000 2.159 25 G HA2 -0.197 3.803 3.960 0.066 0.000 0.256 25 G HA3 -0.197 3.803 3.960 0.066 0.000 0.256 25 G C 0.621 175.554 174.900 0.055 0.000 0.977 25 G CA 0.647 45.777 45.100 0.050 0.000 0.652 25 G HN 0.909 nan 8.290 nan 0.000 0.531 26 I N -0.713 119.922 120.570 0.108 0.000 4.530 26 I HA 0.394 4.604 4.170 0.066 0.000 0.318 26 I C 0.906 177.106 176.117 0.138 0.000 1.257 26 I CA 0.984 62.338 61.300 0.089 0.000 1.301 26 I CB 0.266 38.308 38.000 0.069 0.000 1.297 26 I HN 0.395 nan 8.210 nan 0.000 0.451 27 M N -0.774 118.954 119.600 0.214 0.000 2.895 27 M HA 0.401 4.920 4.480 0.066 0.000 0.271 27 M C -0.627 175.741 176.300 0.113 0.000 1.174 27 M CA -0.832 54.572 55.300 0.172 0.000 0.816 27 M CB 1.647 34.383 32.600 0.227 0.000 1.647 27 M HN -0.080 nan 8.290 nan 0.000 0.506 28 S N 0.296 116.005 115.700 0.015 0.000 2.584 28 S HA 0.220 4.730 4.470 0.066 0.000 0.270 28 S C 0.686 175.073 174.600 -0.356 0.000 1.346 28 S CA 0.052 58.187 58.200 -0.107 0.000 1.018 28 S CB 1.449 64.611 63.200 -0.064 0.000 0.899 28 S HN 0.964 nan 8.310 nan 0.000 0.542 29 K N 1.337 121.370 120.400 -0.612 0.000 2.032 29 K HA -0.182 4.178 4.320 0.066 0.000 0.209 29 K C 2.335 178.736 176.600 -0.332 0.000 1.048 29 K CA 1.954 57.698 56.287 -0.905 0.000 0.927 29 K CB -0.763 31.419 32.500 -0.530 0.000 0.712 29 K HN 0.849 nan 8.250 nan 0.000 0.441 30 S N 0.387 115.979 115.700 -0.180 0.000 2.359 30 S HA -0.169 4.341 4.470 0.066 0.000 0.223 30 S C 2.107 176.672 174.600 -0.058 0.000 1.039 30 S CA 1.745 59.895 58.200 -0.085 0.000 1.042 30 S CB -1.014 62.152 63.200 -0.057 0.000 0.915 30 S HN 0.155 nan 8.310 nan 0.000 0.439 31 V N 1.062 120.949 119.914 -0.046 0.000 2.255 31 V HA -0.192 3.967 4.120 0.066 0.000 0.247 31 V C 2.307 178.408 176.094 0.010 0.000 1.051 31 V CA 2.236 64.533 62.300 -0.005 0.000 1.018 31 V CB -1.194 30.646 31.823 0.029 0.000 0.641 31 V HN 0.614 nan 8.190 nan 0.000 0.445 32 Y N 0.363 120.623 120.300 -0.067 0.000 2.256 32 Y HA -0.242 4.348 4.550 0.066 0.000 0.288 32 Y C 2.248 178.123 175.900 -0.042 0.000 1.155 32 Y CA 1.670 59.759 58.100 -0.019 0.000 1.203 32 Y CB -0.203 38.265 38.460 0.013 0.000 0.980 32 Y HN 0.194 nan 8.280 nan 0.000 0.530 33 I N 0.034 120.577 120.570 -0.044 0.000 2.286 33 I HA -0.324 3.886 4.170 0.066 0.000 0.248 33 I C 2.259 178.297 176.117 -0.132 0.000 1.115 33 I CA 1.535 62.793 61.300 -0.070 0.000 1.392 33 I CB -0.370 37.623 38.000 -0.012 0.000 1.065 33 I HN 0.190 nan 8.210 nan 0.000 0.418 34 K N 0.335 120.670 120.400 -0.108 0.000 2.057 34 K HA -0.120 4.240 4.320 0.066 0.000 0.206 34 K C 2.099 178.619 176.600 -0.133 0.000 1.050 34 K CA 1.170 57.403 56.287 -0.090 0.000 0.935 34 K CB -0.220 32.248 32.500 -0.053 0.000 0.715 34 K HN 0.121 nan 8.250 nan 0.000 0.439 35 V N 1.983 121.777 119.914 -0.200 0.000 2.255 35 V HA -0.274 3.885 4.120 0.066 0.000 0.247 35 V C 2.035 177.952 176.094 -0.296 0.000 1.051 35 V CA 1.876 64.032 62.300 -0.238 0.000 1.018 35 V CB -0.392 31.238 31.823 -0.322 0.000 0.641 35 V HN 0.354 nan 8.190 nan 0.000 0.445 36 E N -0.213 119.712 120.200 -0.458 0.000 2.268 36 E HA -0.123 4.266 4.350 0.066 0.000 0.195 36 E C 2.047 178.551 176.600 -0.161 0.000 0.995 36 E CA 1.039 57.248 56.400 -0.320 0.000 0.836 36 E CB -0.202 29.308 29.700 -0.318 0.000 0.763 36 E HN 0.604 nan 8.360 nan 0.000 0.491 37 A N 0.882 123.620 122.820 -0.137 0.000 2.238 37 A HA -0.072 4.288 4.320 0.066 0.000 0.208 37 A C 0.284 177.829 177.584 -0.064 0.000 1.177 37 A CA 0.315 52.304 52.037 -0.079 0.000 0.804 37 A CB 0.180 19.142 19.000 -0.064 0.000 0.823 37 A HN 0.138 nan 8.150 nan 0.000 0.482 38 D N -0.753 119.601 120.400 -0.076 0.000 2.945 38 D HA -0.149 4.530 4.640 0.066 0.000 0.225 38 D C 0.925 177.201 176.300 -0.041 0.000 1.158 38 D CA 1.320 55.289 54.000 -0.051 0.000 0.805 38 D CB -1.478 39.301 40.800 -0.034 0.000 1.098 38 D HN 0.711 nan 8.370 nan 0.000 0.426 39 S N -0.981 114.692 115.700 -0.046 0.000 2.554 39 S HA 0.155 4.664 4.470 0.066 0.000 0.226 39 S C 0.603 175.186 174.600 -0.028 0.000 0.980 39 S CA -0.391 57.788 58.200 -0.035 0.000 0.939 39 S CB 1.105 64.285 63.200 -0.034 0.000 0.832 39 S HN 0.344 nan 8.310 nan 0.000 0.486 40 R N 2.127 122.610 120.500 -0.029 0.000 2.515 40 R HA 0.407 4.787 4.340 0.066 0.000 0.291 40 R C -3.179 173.122 176.300 0.001 0.000 1.046 40 R CA -1.651 54.441 56.100 -0.013 0.000 0.914 40 R CB 1.499 31.792 30.300 -0.012 0.000 1.191 40 R HN 0.098 nan 8.270 nan 0.000 0.435 41 P HA 0.032 nan 4.420 nan 0.000 0.267 41 P C -0.331 176.996 177.300 0.045 0.000 1.209 41 P CA -0.009 63.105 63.100 0.025 0.000 0.763 41 P CB 0.879 32.591 31.700 0.020 0.000 0.816 42 I N 2.277 122.886 120.570 0.064 0.000 2.440 42 I HA 0.200 4.409 4.170 0.066 0.000 0.294 42 I C 0.503 176.669 176.117 0.082 0.000 0.995 42 I CA -0.544 60.815 61.300 0.097 0.000 1.306 42 I CB 1.492 39.582 38.000 0.149 0.000 1.407 42 I HN 0.424 nan 8.210 nan 0.000 0.501 43 S N 5.302 121.043 115.700 0.068 0.000 2.584 43 S HA 0.186 4.695 4.470 0.066 0.000 0.273 43 S C 1.073 175.710 174.600 0.060 0.000 1.311 43 S CA -0.725 57.504 58.200 0.048 0.000 1.034 43 S CB 1.775 64.987 63.200 0.020 0.000 0.939 43 S HN 0.582 nan 8.310 nan 0.000 0.513 44 V N 2.478 122.435 119.914 0.071 0.000 2.324 44 V HA -0.198 3.961 4.120 0.066 0.000 0.250 44 V C 2.747 178.884 176.094 0.072 0.000 1.060 44 V CA 2.505 64.876 62.300 0.118 0.000 1.042 44 V CB -1.237 30.642 31.823 0.093 0.000 0.650 44 V HN 1.063 nan 8.190 nan 0.000 0.450 45 E N -0.014 120.184 120.200 -0.004 0.000 2.051 45 E HA -0.252 4.138 4.350 0.066 0.000 0.192 45 E C 2.203 178.738 176.600 -0.108 0.000 0.991 45 E CA 1.618 57.982 56.400 -0.060 0.000 0.799 45 E CB -0.077 29.586 29.700 -0.062 0.000 0.748 45 E HN 0.738 nan 8.360 nan 0.000 0.449 46 E N 0.360 120.481 120.200 -0.131 0.000 2.038 46 E HA -0.222 4.168 4.350 0.066 0.000 0.195 46 E C 2.229 178.584 176.600 -0.410 0.000 1.000 46 E CA 1.099 57.292 56.400 -0.346 0.000 0.803 46 E CB -0.220 29.341 29.700 -0.232 0.000 0.750 46 E HN 0.207 nan 8.360 nan 0.000 0.448 47 L N 1.166 122.371 121.223 -0.030 0.000 2.079 47 L HA -0.215 4.164 4.340 0.066 0.000 0.210 47 L C 2.403 179.411 176.870 0.231 0.000 1.081 47 L CA 1.959 56.907 54.840 0.181 0.000 0.752 47 L CB -0.716 41.456 42.059 0.190 0.000 0.896 47 L HN 0.025 nan 8.230 nan 0.000 0.433 48 S N -0.922 114.897 115.700 0.198 0.000 2.370 48 S HA -0.238 4.271 4.470 0.066 0.000 0.226 48 S C 2.067 176.675 174.600 0.014 0.000 1.033 48 S CA 1.675 59.933 58.200 0.096 0.000 1.011 48 S CB -0.202 62.903 63.200 -0.160 0.000 0.852 48 S HN 0.590 nan 8.310 nan 0.000 0.457 49 K N -0.238 120.097 120.400 -0.108 0.000 2.001 49 K HA -0.028 4.331 4.320 0.066 0.000 0.208 49 K C 1.819 178.405 176.600 -0.023 0.000 1.048 49 K CA 1.528 57.734 56.287 -0.134 0.000 0.932 49 K CB -0.443 31.901 32.500 -0.260 0.000 0.715 49 K HN 0.366 nan 8.250 nan 0.000 0.437 50 F N 1.541 121.522 119.950 0.052 0.000 2.161 50 F HA -0.216 4.350 4.527 0.065 0.000 0.300 50 F C 2.785 178.598 175.800 0.022 0.000 1.089 50 F CA 0.987 59.010 58.000 0.039 0.000 1.282 50 F CB -1.142 37.918 39.000 0.101 0.000 1.010 50 F HN 0.025 nan 8.300 nan 0.000 0.485 51 S N -0.399 115.445 115.700 0.239 0.000 2.356 51 S HA -0.270 4.239 4.470 0.066 0.000 0.223 51 S C 2.183 176.847 174.600 0.105 0.000 1.032 51 S CA 1.646 59.949 58.200 0.173 0.000 1.005 51 S CB -0.368 62.976 63.200 0.241 0.000 0.867 51 S HN 0.549 nan 8.310 nan 0.000 0.449 52 E N 0.174 120.416 120.200 0.070 0.000 2.077 52 E HA -0.170 4.220 4.350 0.066 0.000 0.193 52 E C 2.319 178.920 176.600 0.001 0.000 0.989 52 E CA 0.920 57.338 56.400 0.029 0.000 0.800 52 E CB -0.040 29.661 29.700 0.001 0.000 0.746 52 E HN 0.255 nan 8.360 nan 0.000 0.452 53 R N 0.401 120.894 120.500 -0.012 0.000 2.082 53 R HA -0.131 4.248 4.340 0.066 0.000 0.234 53 R C 2.567 178.742 176.300 -0.208 0.000 1.136 53 R CA 1.274 57.304 56.100 -0.116 0.000 0.935 53 R CB -1.123 29.118 30.300 -0.098 0.000 0.842 53 R HN 0.339 nan 8.270 nan 0.000 0.430 54 L N -0.288 120.872 121.223 -0.104 0.000 2.265 54 L HA -0.038 4.341 4.340 0.066 0.000 0.215 54 L C 1.447 178.378 176.870 0.102 0.000 1.117 54 L CA 1.106 55.932 54.840 -0.023 0.000 0.782 54 L CB -0.484 41.614 42.059 0.066 0.000 0.914 54 L HN 0.530 nan 8.230 nan 0.000 0.441 55 G N -0.305 108.534 108.800 0.066 0.000 2.148 55 G HA2 -0.251 3.748 3.960 0.066 0.000 0.254 55 G HA3 -0.251 3.748 3.960 0.066 0.000 0.254 55 G C 0.143 175.097 174.900 0.089 0.000 0.981 55 G CA 0.188 45.340 45.100 0.085 0.000 0.670 55 G HN 0.154 nan 8.290 nan 0.000 0.528 56 V N 0.404 120.373 119.914 0.092 0.000 2.547 56 V HA 0.382 4.541 4.120 0.066 0.000 0.299 56 V C 0.878 177.031 176.094 0.097 0.000 1.040 56 V CA -0.584 61.768 62.300 0.086 0.000 0.913 56 V CB 1.731 33.601 31.823 0.078 0.000 0.992 56 V HN 0.494 nan 8.190 nan 0.000 0.449 57 N N 1.992 120.755 118.700 0.106 0.000 2.357 57 N HA -0.085 4.695 4.740 0.066 0.000 0.257 57 N C 0.901 176.498 175.510 0.145 0.000 1.250 57 N CA 0.006 53.147 53.050 0.151 0.000 0.862 57 N CB 0.269 38.858 38.487 0.169 0.000 1.066 57 N HN 0.678 nan 8.380 nan 0.000 0.468 58 F N 4.967 124.902 119.950 -0.025 0.000 2.069 58 F HA -0.178 4.388 4.527 0.066 0.000 0.298 58 F C 1.121 176.796 175.800 -0.208 0.000 1.113 58 F CA 1.524 59.425 58.000 -0.166 0.000 1.214 58 F CB -0.268 38.535 39.000 -0.327 0.000 0.978 58 F HN 0.575 nan 8.300 nan 0.000 0.474 59 F N 1.009 121.093 119.950 0.225 0.000 2.171 59 F HA -0.161 4.405 4.527 0.065 0.000 0.300 59 F C 2.607 178.380 175.800 -0.045 0.000 1.090 59 F CA 1.805 59.846 58.000 0.068 0.000 1.293 59 F CB -1.100 37.991 39.000 0.151 0.000 1.013 59 F HN 0.147 nan 8.300 nan 0.000 0.486 60 E N 0.812 121.105 120.200 0.155 0.000 2.077 60 E HA -0.210 4.179 4.350 0.066 0.000 0.193 60 E C 2.217 178.808 176.600 -0.016 0.000 0.989 60 E CA 1.487 57.929 56.400 0.070 0.000 0.800 60 E CB -0.249 29.496 29.700 0.075 0.000 0.746 60 E HN 0.436 nan 8.360 nan 0.000 0.452 61 I N 0.773 121.297 120.570 -0.075 0.000 2.179 61 I HA -0.287 3.922 4.170 0.066 0.000 0.242 61 I C 2.464 178.475 176.117 -0.176 0.000 1.088 61 I CA 0.810 62.039 61.300 -0.118 0.000 1.357 61 I CB -0.255 37.658 38.000 -0.144 0.000 1.051 61 I HN 0.212 nan 8.210 nan 0.000 0.409 62 L N 0.601 121.650 121.223 -0.290 0.000 2.012 62 L HA -0.282 4.097 4.340 0.066 0.000 0.210 62 L C 2.560 179.310 176.870 -0.201 0.000 1.073 62 L CA 1.533 56.196 54.840 -0.296 0.000 0.748 62 L CB -0.821 41.025 42.059 -0.356 0.000 0.891 62 L HN 0.428 nan 8.230 nan 0.000 0.431 63 N N 0.830 119.461 118.700 -0.115 0.000 2.069 63 N HA -0.222 4.558 4.740 0.066 0.000 0.191 63 N C 1.950 177.417 175.510 -0.071 0.000 1.031 63 N CA 1.606 54.610 53.050 -0.077 0.000 0.852 63 N CB -0.017 38.461 38.487 -0.015 0.000 1.018 63 N HN 0.276 nan 8.380 nan 0.000 0.423 64 R N 0.157 120.624 120.500 -0.055 0.000 2.152 64 R HA -0.014 4.365 4.340 0.066 0.000 0.232 64 R C 2.142 178.421 176.300 -0.035 0.000 1.117 64 R CA 1.159 57.239 56.100 -0.034 0.000 0.981 64 R CB -0.187 30.100 30.300 -0.023 0.000 0.870 64 R HN 0.263 nan 8.270 nan 0.000 0.451 65 A N -0.354 122.425 122.820 -0.068 0.000 2.016 65 A HA 0.139 4.499 4.320 0.066 0.000 0.217 65 A C 1.494 179.072 177.584 -0.010 0.000 1.162 65 A CA 1.299 53.315 52.037 -0.036 0.000 0.662 65 A CB 0.151 19.114 19.000 -0.061 0.000 0.812 65 A HN 0.446 nan 8.150 nan 0.000 0.450 66 G N -2.307 106.424 108.800 -0.114 0.000 2.276 66 G HA2 -0.093 3.906 3.960 0.066 0.000 0.177 66 G HA3 -0.093 3.906 3.960 0.066 0.000 0.177 66 G C 0.513 175.221 174.900 -0.320 0.000 1.017 66 G CA 0.208 45.262 45.100 -0.077 0.000 0.750 66 G HN 0.122 nan 8.290 nan 0.000 0.506 67 M N 1.272 120.601 119.600 -0.451 0.000 2.618 67 M HA 0.118 4.638 4.480 0.066 0.000 0.240 67 M C 1.917 178.116 176.300 -0.168 0.000 1.123 67 M CA 0.887 55.922 55.300 -0.443 0.000 1.060 67 M CB -1.190 31.174 32.600 -0.394 0.000 1.535 67 M HN 0.495 nan 8.290 nan 0.000 0.507 68 N N 1.888 120.526 118.700 -0.102 0.000 2.057 68 N HA -0.083 4.697 4.740 0.066 0.000 0.184 68 N C 0.545 176.048 175.510 -0.011 0.000 1.093 68 N CA 1.096 54.124 53.050 -0.037 0.000 0.902 68 N CB -1.685 36.790 38.487 -0.020 0.000 1.040 68 N HN 0.311 nan 8.380 nan 0.000 0.435 69 T N -2.157 112.401 114.554 0.007 0.000 2.902 69 T HA -0.023 4.367 4.350 0.066 0.000 0.317 69 T C 0.523 175.243 174.700 0.033 0.000 1.064 69 T CA 0.014 62.128 62.100 0.023 0.000 1.130 69 T CB 0.250 69.138 68.868 0.033 0.000 1.073 69 T HN 0.267 nan 8.240 nan 0.000 0.524 70 K N 1.205 121.625 120.400 0.033 0.000 2.515 70 K HA 0.058 4.418 4.320 0.066 0.000 0.196 70 K C 2.245 178.878 176.600 0.055 0.000 1.038 70 K CA 0.619 56.929 56.287 0.039 0.000 0.967 70 K CB -0.223 32.294 32.500 0.027 0.000 0.780 70 K HN 0.613 nan 8.250 nan 0.000 0.483 71 S N 0.685 116.422 115.700 0.061 0.000 2.571 71 S HA -0.107 4.402 4.470 0.066 0.000 0.245 71 S C 1.852 176.513 174.600 0.102 0.000 0.976 71 S CA 1.018 59.260 58.200 0.071 0.000 0.954 71 S CB -0.707 62.532 63.200 0.065 0.000 0.756 71 S HN 0.364 nan 8.310 nan 0.000 0.535 72 V N 0.754 120.754 119.914 0.143 0.000 2.828 72 V HA -0.051 4.109 4.120 0.066 0.000 0.260 72 V C 0.335 176.528 176.094 0.165 0.000 1.101 72 V CA 1.196 63.646 62.300 0.251 0.000 1.123 72 V CB -1.333 30.680 31.823 0.317 0.000 0.704 72 V HN 0.714 nan 8.190 nan 0.000 0.493 73 N N -2.801 115.958 118.700 0.099 0.000 3.116 73 N HA 0.248 5.027 4.740 0.066 0.000 0.244 73 N C 0.119 175.656 175.510 0.045 0.000 1.485 73 N CA -0.301 52.787 53.050 0.064 0.000 0.884 73 N CB 0.762 39.287 38.487 0.064 0.000 1.415 73 N HN 0.046 nan 8.380 nan 0.000 0.524 74 E N -0.176 120.050 120.200 0.045 0.000 2.035 74 E HA -0.238 4.152 4.350 0.066 0.000 0.204 74 E C 0.883 177.492 176.600 0.014 0.000 1.025 74 E CA 2.773 59.206 56.400 0.056 0.000 0.835 74 E CB -0.588 29.175 29.700 0.105 0.000 0.764 74 E HN 0.714 nan 8.360 nan 0.000 0.457 75 T N 0.406 114.916 114.554 -0.074 0.000 2.714 75 T HA -0.249 4.140 4.350 0.066 0.000 0.268 75 T C 1.829 176.480 174.700 -0.082 0.000 1.036 75 T CA 1.376 63.351 62.100 -0.209 0.000 1.148 75 T CB -0.808 67.902 68.868 -0.263 0.000 0.856 75 T HN 0.449 nan 8.240 nan 0.000 0.462 76 G N 1.668 110.454 108.800 -0.022 0.000 2.433 76 G HA2 -0.206 3.794 3.960 0.066 0.000 0.216 76 G HA3 -0.206 3.794 3.960 0.066 0.000 0.216 76 G C 1.556 176.468 174.900 0.021 0.000 1.186 76 G CA 0.843 45.948 45.100 0.008 0.000 0.779 76 G HN 0.466 nan 8.290 nan 0.000 0.543 77 K N 0.344 120.764 120.400 0.034 0.000 2.001 77 K HA -0.114 4.246 4.320 0.066 0.000 0.214 77 K C 2.409 179.044 176.600 0.058 0.000 1.050 77 K CA 1.395 57.711 56.287 0.048 0.000 0.934 77 K CB -0.251 32.283 32.500 0.058 0.000 0.718 77 K HN 0.156 nan 8.250 nan 0.000 0.443 78 E N 1.303 121.545 120.200 0.071 0.000 2.108 78 E HA -0.238 4.152 4.350 0.066 0.000 0.203 78 E C 1.924 178.572 176.600 0.080 0.000 1.022 78 E CA 1.508 57.976 56.400 0.115 0.000 0.823 78 E CB -0.160 29.622 29.700 0.137 0.000 0.744 78 E HN 0.338 nan 8.360 nan 0.000 0.456 79 K N 0.285 120.706 120.400 0.034 0.000 2.057 79 K HA -0.063 4.296 4.320 0.066 0.000 0.206 79 K C 2.485 179.087 176.600 0.004 0.000 1.050 79 K CA 0.796 57.089 56.287 0.011 0.000 0.935 79 K CB -0.224 32.277 32.500 0.001 0.000 0.715 79 K HN 0.090 nan 8.250 nan 0.000 0.439 80 L N 0.835 122.068 121.223 0.017 0.000 2.017 80 L HA -0.219 4.160 4.340 0.066 0.000 0.208 80 L C 2.467 179.350 176.870 0.022 0.000 1.073 80 L CA 0.597 55.448 54.840 0.018 0.000 0.745 80 L CB -0.595 41.480 42.059 0.028 0.000 0.894 80 L HN 0.173 nan 8.230 nan 0.000 0.432 81 L N 0.122 121.368 121.223 0.038 0.000 2.051 81 L HA -0.281 4.098 4.340 0.066 0.000 0.214 81 L C 2.442 179.321 176.870 0.015 0.000 1.076 81 L CA 1.799 56.669 54.840 0.050 0.000 0.758 81 L CB -0.572 41.542 42.059 0.091 0.000 0.890 81 L HN 0.078 nan 8.230 nan 0.000 0.433 82 I N 0.073 120.613 120.570 -0.050 0.000 2.064 82 I HA -0.401 3.808 4.170 0.066 0.000 0.234 82 I C 2.745 178.852 176.117 -0.016 0.000 1.019 82 I CA 2.078 63.293 61.300 -0.141 0.000 1.301 82 I CB -1.854 36.040 38.000 -0.177 0.000 1.017 82 I HN 0.583 nan 8.210 nan 0.000 0.392 83 S N 0.657 116.360 115.700 0.004 0.000 2.413 83 S HA -0.309 4.201 4.470 0.066 0.000 0.237 83 S C 1.947 176.640 174.600 0.154 0.000 1.044 83 S CA 1.888 60.134 58.200 0.077 0.000 1.024 83 S CB -0.500 62.715 63.200 0.026 0.000 0.829 83 S HN 0.342 nan 8.310 nan 0.000 0.475 84 K N 1.665 122.122 120.400 0.094 0.000 1.984 84 K HA 0.158 4.517 4.320 0.066 0.000 0.209 84 K C 1.965 178.627 176.600 0.104 0.000 1.046 84 K CA 1.710 58.050 56.287 0.088 0.000 0.934 84 K CB -0.706 31.834 32.500 0.067 0.000 0.717 84 K HN 0.521 nan 8.250 nan 0.000 0.438 85 I N 0.515 121.151 120.570 0.110 0.000 2.423 85 I HA -0.228 3.981 4.170 0.066 0.000 0.254 85 I C 2.018 178.245 176.117 0.184 0.000 1.151 85 I CA 0.821 62.206 61.300 0.142 0.000 1.421 85 I CB -0.353 37.744 38.000 0.162 0.000 1.079 85 I HN 0.146 nan 8.210 nan 0.000 0.431 86 F N 2.410 122.403 119.950 0.070 0.000 2.095 86 F HA -0.294 4.279 4.527 0.076 0.000 0.298 86 F C 2.704 178.621 175.800 0.194 0.000 1.104 86 F CA 2.246 60.319 58.000 0.122 0.000 1.232 86 F CB -0.763 38.242 39.000 0.010 0.000 0.987 86 F HN 0.136 nan 8.300 nan 0.000 0.475 87 T N -2.627 111.859 114.554 -0.114 0.000 3.067 87 T HA 0.032 4.421 4.350 0.066 0.000 0.261 87 T C 0.748 175.353 174.700 -0.159 0.000 1.110 87 T CA 0.763 62.732 62.100 -0.218 0.000 1.113 87 T CB -0.830 68.012 68.868 -0.043 0.000 0.917 87 T HN 0.453 nan 8.240 nan 0.000 0.499 88 N N 1.954 120.602 118.700 -0.087 0.000 2.660 88 N HA 0.255 5.034 4.740 0.066 0.000 0.316 88 N C -2.375 173.087 175.510 -0.081 0.000 1.774 88 N CA -1.766 51.236 53.050 -0.081 0.000 0.946 88 N CB 1.266 39.745 38.487 -0.014 0.000 1.322 88 N HN 0.148 nan 8.380 nan 0.000 0.492 89 P HA -0.324 nan 4.420 nan 0.000 0.222 89 P C 0.838 178.122 177.300 -0.028 0.000 1.147 89 P CA 1.927 64.910 63.100 -0.194 0.000 0.958 89 P CB 0.003 31.369 31.700 -0.557 0.000 0.788 90 D N -0.758 119.602 120.400 -0.068 0.000 2.382 90 D HA -0.246 4.433 4.640 0.066 0.000 0.194 90 D C 1.667 178.018 176.300 0.086 0.000 1.026 90 D CA 1.503 55.505 54.000 0.002 0.000 0.913 90 D CB -1.453 39.335 40.800 -0.020 0.000 0.894 90 D HN 0.232 nan 8.370 nan 0.000 0.453 91 L N -1.281 120.006 121.223 0.106 0.000 1.970 91 L HA -0.125 4.255 4.340 0.066 0.000 0.212 91 L C 2.116 179.131 176.870 0.241 0.000 1.071 91 L CA 1.129 56.059 54.840 0.149 0.000 0.751 91 L CB -0.836 41.308 42.059 0.141 0.000 0.889 91 L HN 0.002 nan 8.230 nan 0.000 0.432 92 F N 1.562 121.592 119.950 0.134 0.000 2.770 92 F HA -0.512 4.012 4.527 -0.005 0.000 0.293 92 F C 2.007 177.936 175.800 0.215 0.000 1.306 92 F CA 2.046 60.172 58.000 0.211 0.000 1.430 92 F CB -0.918 38.145 39.000 0.105 0.000 0.795 92 F HN 0.265 nan 8.300 nan 0.000 0.591 93 D N -0.133 120.475 120.400 0.348 0.000 3.146 93 D HA -0.364 4.315 4.640 0.066 0.000 0.362 93 D C 1.819 178.181 176.300 0.103 0.000 1.082 93 D CA 2.792 56.914 54.000 0.204 0.000 1.135 93 D CB -0.600 40.316 40.800 0.192 0.000 1.068 93 D HN 0.265 nan 8.370 nan 0.000 0.500 94 K N 0.404 120.864 120.400 0.100 0.000 2.031 94 K HA -0.215 4.144 4.320 0.066 0.000 0.228 94 K C 1.727 178.343 176.600 0.026 0.000 1.050 94 K CA 2.010 58.335 56.287 0.064 0.000 0.980 94 K CB -0.672 31.872 32.500 0.073 0.000 0.738 94 K HN 0.275 nan 8.250 nan 0.000 0.451 95 N N -0.490 118.232 118.700 0.037 0.000 2.062 95 N HA -0.151 4.628 4.740 0.066 0.000 0.191 95 N C 1.827 177.182 175.510 -0.258 0.000 1.042 95 N CA 1.238 54.275 53.050 -0.022 0.000 0.845 95 N CB -0.585 38.002 38.487 0.166 0.000 1.024 95 N HN 0.125 nan 8.380 nan 0.000 0.424 96 F N 2.179 121.777 119.950 -0.587 0.000 2.214 96 F HA -0.248 4.314 4.527 0.060 0.000 0.302 96 F C 2.148 177.705 175.800 -0.405 0.000 1.063 96 F CA 1.566 59.085 58.000 -0.800 0.000 1.319 96 F CB -0.075 38.378 39.000 -0.911 0.000 1.046 96 F HN 0.088 nan 8.300 nan 0.000 0.505 97 Q N -0.875 118.814 119.800 -0.185 0.000 2.378 97 Q HA -0.055 4.324 4.340 0.066 0.000 0.205 97 Q C 2.214 178.091 176.000 -0.206 0.000 0.954 97 Q CA 0.858 56.568 55.803 -0.155 0.000 0.901 97 Q CB -0.100 28.621 28.738 -0.029 0.000 0.981 97 Q HN 0.422 nan 8.270 nan 0.000 0.483 98 R N -0.090 120.277 120.500 -0.221 0.000 2.128 98 R HA 0.014 4.393 4.340 0.066 0.000 0.211 98 R C 1.528 177.676 176.300 -0.254 0.000 1.067 98 R CA 0.460 56.449 56.100 -0.185 0.000 1.010 98 R CB 0.251 30.484 30.300 -0.111 0.000 0.922 98 R HN 0.139 nan 8.270 nan 0.000 0.457 99 I N 1.632 121.989 120.570 -0.355 0.000 2.130 99 I HA -0.204 4.005 4.170 0.066 0.000 0.234 99 I C 2.442 178.320 176.117 -0.397 0.000 1.067 99 I CA 1.140 62.229 61.300 -0.352 0.000 1.339 99 I CB -1.441 36.241 38.000 -0.530 0.000 1.073 99 I HN 0.294 nan 8.210 nan 0.000 0.405 100 E N 1.365 121.189 120.200 -0.625 0.000 2.172 100 E HA -0.252 4.138 4.350 0.066 0.000 0.213 100 E C -0.329 176.028 176.600 -0.405 0.000 1.051 100 E CA 2.520 58.559 56.400 -0.602 0.000 0.860 100 E CB -1.455 27.721 29.700 -0.874 0.000 0.755 100 E HN 0.274 nan 8.360 nan 0.000 0.462 101 P HA -0.148 nan 4.420 nan 0.000 0.216 101 P C 0.788 177.942 177.300 -0.242 0.000 1.150 101 P CA 2.273 65.228 63.100 -0.240 0.000 0.837 101 P CB -0.200 31.380 31.700 -0.201 0.000 0.786 102 K N -0.076 120.150 120.400 -0.290 0.000 2.437 102 K HA 0.172 4.531 4.320 0.066 0.000 0.205 102 K C 1.569 178.025 176.600 -0.240 0.000 1.026 102 K CA -0.286 55.809 56.287 -0.320 0.000 1.153 102 K CB -0.233 31.951 32.500 -0.525 0.000 0.863 102 K HN 0.060 nan 8.250 nan 0.000 0.502 103 R N 0.874 121.260 120.500 -0.191 0.000 2.261 103 R HA -0.085 4.294 4.340 0.066 0.000 0.236 103 R C 1.014 177.417 176.300 0.172 0.000 1.141 103 R CA 1.127 57.205 56.100 -0.035 0.000 1.001 103 R CB -0.535 29.491 30.300 -0.455 0.000 0.866 103 R HN 0.283 nan 8.270 nan 0.000 0.468 104 L N 0.867 122.112 121.223 0.036 0.000 2.769 104 L HA 0.189 4.568 4.340 0.066 0.000 0.240 104 L C 1.129 178.030 176.870 0.052 0.000 1.163 104 L CA -0.145 54.727 54.840 0.054 0.000 0.962 104 L CB 0.469 42.517 42.059 -0.018 0.000 1.258 104 L HN 0.125 nan 8.230 nan 0.000 0.513 105 T N -0.111 114.470 114.554 0.045 0.000 2.708 105 T HA -0.083 4.307 4.350 0.066 0.000 0.266 105 T C 0.946 175.730 174.700 0.140 0.000 1.037 105 T CA 1.572 63.700 62.100 0.047 0.000 1.146 105 T CB 0.014 68.845 68.868 -0.061 0.000 0.865 105 T HN 0.543 nan 8.240 nan 0.000 0.435 106 S N -0.777 115.068 115.700 0.243 0.000 2.596 106 S HA 0.476 4.986 4.470 0.066 0.000 0.270 106 S C 0.410 175.133 174.600 0.205 0.000 1.155 106 S CA -0.918 57.393 58.200 0.185 0.000 0.827 106 S CB 0.880 64.193 63.200 0.188 0.000 1.130 106 S HN -0.108 nan 8.310 nan 0.000 0.467 107 L N 1.132 122.439 121.223 0.141 0.000 2.079 107 L HA -0.097 4.282 4.340 0.066 0.000 0.210 107 L C 2.741 179.754 176.870 0.238 0.000 1.081 107 L CA 1.849 56.806 54.840 0.195 0.000 0.752 107 L CB -1.676 40.484 42.059 0.169 0.000 0.896 107 L HN 0.762 nan 8.230 nan 0.000 0.433 108 Q N -1.108 118.777 119.800 0.141 0.000 2.061 108 Q HA -0.217 4.163 4.340 0.066 0.000 0.204 108 Q C 2.245 178.280 176.000 0.057 0.000 0.984 108 Q CA 1.614 57.451 55.803 0.056 0.000 0.846 108 Q CB -0.529 28.164 28.738 -0.076 0.000 0.902 108 Q HN 0.452 nan 8.270 nan 0.000 0.421 109 Y N -0.476 119.923 120.300 0.165 0.000 2.200 109 Y HA -0.193 4.394 4.550 0.061 0.000 0.290 109 Y C 2.096 178.144 175.900 0.248 0.000 1.137 109 Y CA 0.905 59.106 58.100 0.169 0.000 1.163 109 Y CB -0.620 37.911 38.460 0.118 0.000 0.988 109 Y HN 0.087 nan 8.280 nan 0.000 0.518 110 F N -0.279 119.849 119.950 0.296 0.000 2.126 110 F HA -0.267 4.303 4.527 0.072 0.000 0.299 110 F C 2.722 178.731 175.800 0.348 0.000 1.096 110 F CA 1.719 59.905 58.000 0.310 0.000 1.255 110 F CB -0.786 38.360 39.000 0.243 0.000 0.997 110 F HN -0.020 nan 8.300 nan 0.000 0.479 111 S N 0.273 116.137 115.700 0.272 0.000 2.356 111 S HA -0.189 4.321 4.470 0.066 0.000 0.223 111 S C 2.192 176.843 174.600 0.086 0.000 1.032 111 S CA 1.723 60.006 58.200 0.139 0.000 1.005 111 S CB -0.557 62.740 63.200 0.162 0.000 0.867 111 S HN 0.419 nan 8.310 nan 0.000 0.449 112 I N 0.422 121.082 120.570 0.150 0.000 2.163 112 I HA -0.194 4.016 4.170 0.066 0.000 0.243 112 I C 2.299 178.591 176.117 0.292 0.000 1.085 112 I CA 1.896 63.309 61.300 0.189 0.000 1.347 112 I CB -0.677 37.473 38.000 0.249 0.000 1.044 112 I HN 0.433 nan 8.210 nan 0.000 0.408 113 Y N 2.013 122.410 120.300 0.163 0.000 2.069 113 Y HA -0.294 4.296 4.550 0.065 0.000 0.278 113 Y C 2.279 178.230 175.900 0.085 0.000 1.175 113 Y CA 1.726 59.893 58.100 0.112 0.000 1.134 113 Y CB -0.681 37.749 38.460 -0.049 0.000 0.965 113 Y HN 0.031 nan 8.280 nan 0.000 0.498 114 L N -0.053 120.972 121.223 -0.330 0.000 2.261 114 L HA -0.172 4.207 4.340 0.066 0.000 0.216 114 L C 2.660 179.384 176.870 -0.243 0.000 1.114 114 L CA 1.017 55.602 54.840 -0.424 0.000 0.777 114 L CB -1.221 40.667 42.059 -0.285 0.000 0.910 114 L HN 0.495 nan 8.230 nan 0.000 0.440 115 G N -0.767 107.971 108.800 -0.102 0.000 2.414 115 G HA2 -0.280 3.720 3.960 0.066 0.000 0.215 115 G HA3 -0.280 3.720 3.960 0.066 0.000 0.215 115 G C 1.281 176.124 174.900 -0.095 0.000 1.188 115 G CA 0.508 45.542 45.100 -0.109 0.000 0.783 115 G HN 0.230 nan 8.290 nan 0.000 0.537 116 Y N 0.731 121.045 120.300 0.024 0.000 2.097 116 Y HA -0.117 4.457 4.550 0.041 0.000 0.282 116 Y C 2.906 178.888 175.900 0.138 0.000 1.152 116 Y CA 0.881 59.098 58.100 0.195 0.000 1.136 116 Y CB -0.163 38.482 38.460 0.309 0.000 0.975 116 Y HN 0.055 nan 8.280 nan 0.000 0.498 117 I N -0.905 119.656 120.570 -0.015 0.000 2.315 117 I HA -0.334 3.876 4.170 0.066 0.000 0.251 117 I C 2.545 178.354 176.117 -0.513 0.000 1.125 117 I CA 1.642 62.679 61.300 -0.438 0.000 1.392 117 I CB -1.525 35.893 38.000 -0.970 0.000 1.065 117 I HN 0.202 nan 8.210 nan 0.000 0.424 118 S N 0.550 116.068 115.700 -0.302 0.000 2.387 118 S HA -0.044 4.466 4.470 0.066 0.000 0.226 118 S C 2.068 176.621 174.600 -0.078 0.000 1.026 118 S CA 0.703 58.773 58.200 -0.217 0.000 0.972 118 S CB -0.026 63.067 63.200 -0.178 0.000 0.814 118 S HN 0.339 nan 8.310 nan 0.000 0.477 119 I N 1.607 122.190 120.570 0.021 0.000 2.163 119 I HA -0.132 4.077 4.170 0.066 0.000 0.240 119 I C 2.853 178.992 176.117 0.036 0.000 1.081 119 I CA 1.099 62.483 61.300 0.141 0.000 1.353 119 I CB -0.674 37.511 38.000 0.308 0.000 1.054 119 I HN 0.349 nan 8.210 nan 0.000 0.407 120 A N 0.432 123.183 122.820 -0.116 0.000 1.884 120 A HA -0.315 4.045 4.320 0.066 0.000 0.219 120 A C 2.157 179.727 177.584 -0.022 0.000 1.197 120 A CA 2.186 54.049 52.037 -0.290 0.000 0.637 120 A CB -1.168 17.654 19.000 -0.295 0.000 0.827 120 A HN 0.446 nan 8.150 nan 0.000 0.450 121 H N -1.769 117.216 119.070 -0.140 0.000 2.457 121 H HA -0.146 4.448 4.556 0.064 0.000 0.297 121 H C 1.918 177.196 175.328 -0.084 0.000 1.092 121 H CA 1.781 57.763 56.048 -0.111 0.000 1.309 121 H CB -0.502 29.189 29.762 -0.119 0.000 1.382 121 H HN 0.830 nan 8.280 nan 0.000 0.535 122 H N -0.876 118.139 119.070 -0.092 0.000 2.363 122 H HA -0.079 4.512 4.556 0.058 0.000 0.301 122 H C 0.749 175.874 175.328 -0.340 0.000 1.074 122 H CA 1.326 57.217 56.048 -0.262 0.000 1.354 122 H CB -0.038 29.484 29.762 -0.401 0.000 1.397 122 H HN 0.247 nan 8.280 nan 0.000 0.516 123 Y N 0.270 120.537 120.300 -0.056 0.000 2.493 123 Y HA 0.183 4.792 4.550 0.099 0.000 0.275 123 Y C 0.150 175.953 175.900 -0.162 0.000 1.183 123 Y CA -0.150 57.855 58.100 -0.158 0.000 1.258 123 Y CB -0.612 37.756 38.460 -0.154 0.000 1.108 123 Y HN 0.184 nan 8.280 nan 0.000 0.521 124 N N 0.005 118.685 118.700 -0.034 0.000 2.725 124 N HA -0.200 4.579 4.740 0.066 0.000 0.251 124 N C -1.175 174.294 175.510 -0.068 0.000 1.031 124 N CA 0.459 53.475 53.050 -0.057 0.000 0.720 124 N CB -1.487 36.963 38.487 -0.061 0.000 0.930 124 N HN 0.144 nan 8.380 nan 0.000 0.543 125 I N 0.111 120.611 120.570 -0.115 0.000 2.612 125 I HA 0.205 4.415 4.170 0.066 0.000 0.295 125 I C 1.019 177.078 176.117 -0.096 0.000 1.011 125 I CA -0.643 60.552 61.300 -0.176 0.000 1.326 125 I CB 0.790 38.519 38.000 -0.452 0.000 1.427 125 I HN 0.048 nan 8.210 nan 0.000 0.537 126 E N 3.149 123.319 120.200 -0.049 0.000 2.344 126 E HA 0.338 4.727 4.350 0.066 0.000 0.270 126 E C -0.475 176.156 176.600 0.052 0.000 1.021 126 E CA 0.234 56.646 56.400 0.020 0.000 0.887 126 E CB 0.540 30.264 29.700 0.039 0.000 0.997 126 E HN 0.352 nan 8.360 nan 0.000 0.429 127 V N 2.894 122.882 119.914 0.122 0.000 2.637 127 V HA 0.308 4.468 4.120 0.066 0.000 0.296 127 V C -1.933 174.341 176.094 0.301 0.000 1.118 127 V CA -0.942 61.483 62.300 0.210 0.000 1.230 127 V CB 0.819 32.757 31.823 0.191 0.000 1.360 127 V HN 0.591 nan 8.190 nan 0.000 0.620 128 P HA -0.262 nan 4.420 nan 0.000 0.216 128 P C 1.807 179.255 177.300 0.247 0.000 1.153 128 P CA 2.587 65.811 63.100 0.208 0.000 0.858 128 P CB 0.138 31.930 31.700 0.152 0.000 0.789 129 T N -1.556 113.169 114.554 0.286 0.000 2.653 129 T HA -0.254 4.135 4.350 0.066 0.000 0.268 129 T C 1.682 176.587 174.700 0.342 0.000 1.035 129 T CA 1.614 63.887 62.100 0.289 0.000 1.154 129 T CB -1.106 67.966 68.868 0.340 0.000 0.862 129 T HN -0.033 nan 8.240 nan 0.000 0.441 130 F N 2.842 122.987 119.950 0.324 0.000 2.046 130 F HA -0.106 4.465 4.527 0.072 0.000 0.297 130 F C 2.003 177.955 175.800 0.254 0.000 1.123 130 F CA 2.382 60.590 58.000 0.347 0.000 1.199 130 F CB -0.902 38.279 39.000 0.302 0.000 0.972 130 F HN 0.306 nan 8.300 nan 0.000 0.474 131 N N 0.160 119.005 118.700 0.242 0.000 2.272 131 N HA -0.164 4.616 4.740 0.066 0.000 0.185 131 N C 1.112 176.625 175.510 0.005 0.000 1.014 131 N CA 1.534 54.630 53.050 0.076 0.000 0.870 131 N CB -0.275 38.338 38.487 0.211 0.000 0.975 131 N HN 0.377 nan 8.380 nan 0.000 0.433 132 K N -0.707 119.724 120.400 0.051 0.000 2.444 132 K HA 0.145 4.505 4.320 0.066 0.000 0.193 132 K C 0.896 177.501 176.600 0.008 0.000 1.024 132 K CA 0.921 57.230 56.287 0.037 0.000 1.077 132 K CB 0.449 32.988 32.500 0.065 0.000 0.833 132 K HN 0.362 nan 8.250 nan 0.000 0.517 133 T N -3.188 111.349 114.554 -0.028 0.000 3.154 133 T HA 0.024 4.414 4.350 0.066 0.000 0.258 133 T C 1.673 176.353 174.700 -0.033 0.000 0.899 133 T CA -0.145 61.944 62.100 -0.019 0.000 0.908 133 T CB -0.325 68.557 68.868 0.022 0.000 1.260 133 T HN -0.012 nan 8.240 nan 0.000 0.521 134 I N 3.015 123.498 120.570 -0.145 0.000 2.143 134 I HA -0.177 4.033 4.170 0.066 0.000 0.245 134 I C 2.357 178.490 176.117 0.026 0.000 1.068 134 I CA 1.940 63.207 61.300 -0.055 0.000 1.326 134 I CB -2.268 35.546 38.000 -0.311 0.000 1.028 134 I HN 0.192 nan 8.210 nan 0.000 0.412 135 T N 0.002 114.543 114.554 -0.022 0.000 2.665 135 T HA -0.257 4.133 4.350 0.066 0.000 0.268 135 T C 2.082 176.802 174.700 0.032 0.000 1.035 135 T CA 2.254 64.364 62.100 0.016 0.000 1.151 135 T CB -0.617 68.253 68.868 0.004 0.000 0.862 135 T HN 0.575 nan 8.240 nan 0.000 0.438 136 S N 0.821 116.533 115.700 0.019 0.000 2.355 136 S HA -0.163 4.347 4.470 0.066 0.000 0.222 136 S C 1.784 176.405 174.600 0.036 0.000 1.031 136 S CA 1.422 59.635 58.200 0.020 0.000 0.993 136 S CB -0.603 62.596 63.200 -0.002 0.000 0.859 136 S HN 0.349 nan 8.310 nan 0.000 0.453 137 D N 1.515 121.939 120.400 0.040 0.000 2.106 137 D HA -0.091 4.589 4.640 0.066 0.000 0.191 137 D C 1.987 178.271 176.300 -0.027 0.000 0.997 137 D CA 1.333 55.346 54.000 0.022 0.000 0.834 137 D CB -0.555 40.329 40.800 0.141 0.000 0.956 137 D HN 0.409 nan 8.370 nan 0.000 0.448 138 L N 0.092 121.353 121.223 0.062 0.000 2.046 138 L HA -0.172 4.208 4.340 0.066 0.000 0.208 138 L C 2.360 179.297 176.870 0.110 0.000 1.077 138 L CA 0.892 55.806 54.840 0.123 0.000 0.747 138 L CB -0.354 41.817 42.059 0.187 0.000 0.896 138 L HN -0.057 nan 8.230 nan 0.000 0.432 139 K N -0.394 120.054 120.400 0.081 0.000 2.009 139 K HA -0.219 4.140 4.320 0.066 0.000 0.210 139 K C 2.217 178.846 176.600 0.047 0.000 1.049 139 K CA 1.465 57.794 56.287 0.070 0.000 0.929 139 K CB -0.570 31.965 32.500 0.058 0.000 0.714 139 K HN 0.329 nan 8.250 nan 0.000 0.440 140 H N -0.082 118.951 119.070 -0.060 0.000 2.353 140 H HA -0.083 4.513 4.556 0.065 0.000 0.300 140 H C 1.895 177.124 175.328 -0.164 0.000 1.090 140 H CA 1.835 57.824 56.048 -0.099 0.000 1.327 140 H CB 0.031 29.725 29.762 -0.113 0.000 1.383 140 H HN 0.108 nan 8.280 nan 0.000 0.508 141 L N -0.437 120.581 121.223 -0.342 0.000 2.093 141 L HA -0.183 4.197 4.340 0.066 0.000 0.208 141 L C 1.494 177.925 176.870 -0.731 0.000 1.085 141 L CA 1.192 55.651 54.840 -0.635 0.000 0.755 141 L CB -0.207 41.387 42.059 -0.776 0.000 0.904 141 L HN 0.295 nan 8.230 nan 0.000 0.435 142 Y N -2.637 117.615 120.300 -0.081 0.000 2.500 142 Y HA 0.069 4.657 4.550 0.065 0.000 0.246 142 Y C 1.855 177.761 175.900 0.010 0.000 1.146 142 Y CA -0.609 57.494 58.100 0.005 0.000 1.230 142 Y CB -0.005 38.491 38.460 0.061 0.000 1.214 142 Y HN 0.039 nan 8.280 nan 0.000 0.526 143 D N 1.308 121.751 120.400 0.073 0.000 2.133 143 D HA -0.154 4.526 4.640 0.066 0.000 0.195 143 D C 0.576 176.900 176.300 0.040 0.000 0.997 143 D CA 1.513 55.545 54.000 0.055 0.000 0.840 143 D CB 0.173 40.985 40.800 0.020 0.000 0.947 143 D HN 0.328 nan 8.370 nan 0.000 0.452 144 K N 0.635 121.033 120.400 -0.002 0.000 3.010 144 K HA 0.197 4.557 4.320 0.066 0.000 0.211 144 K C -0.023 176.559 176.600 -0.030 0.000 1.146 144 K CA -0.486 55.795 56.287 -0.011 0.000 1.070 144 K CB 1.327 33.807 32.500 -0.032 0.000 0.908 144 K HN -0.145 nan 8.250 nan 0.000 0.463 145 R N 0.687 121.193 120.500 0.009 0.000 2.532 145 R HA 0.224 4.604 4.340 0.066 0.000 0.272 145 R C 1.271 177.487 176.300 -0.140 0.000 1.032 145 R CA 0.060 56.112 56.100 -0.080 0.000 1.089 145 R CB 1.231 31.560 30.300 0.049 0.000 1.098 145 R HN 0.329 nan 8.270 nan 0.000 0.526 146 T N -3.993 110.348 114.554 -0.355 0.000 3.074 146 T HA 0.162 4.551 4.350 0.066 0.000 0.258 146 T C 0.194 174.611 174.700 -0.471 0.000 0.891 146 T CA -0.053 61.883 62.100 -0.274 0.000 0.867 146 T CB 0.553 69.341 68.868 -0.135 0.000 1.261 146 T HN 0.393 nan 8.240 nan 0.000 0.537 147 T N 1.963 116.053 114.554 -0.774 0.000 2.893 147 T HA 0.727 5.117 4.350 0.066 0.000 0.293 147 T C -1.697 172.270 174.700 -1.222 0.000 1.027 147 T CA -0.470 61.184 62.100 -0.743 0.000 0.988 147 T CB 1.572 70.150 68.868 -0.482 0.000 1.043 147 T HN 0.198 nan 8.240 nan 0.000 0.461 148 F N 1.539 121.268 119.950 -0.369 0.000 2.532 148 F HA 0.752 5.318 4.527 0.065 0.000 0.321 148 F C -0.408 175.195 175.800 -0.328 0.000 1.089 148 F CA -1.233 56.569 58.000 -0.329 0.000 0.926 148 F CB 1.209 40.124 39.000 -0.141 0.000 1.168 148 F HN 0.452 nan 8.300 nan 0.000 0.459 149 F N -0.350 119.872 119.950 0.455 0.000 2.509 149 F HA 0.571 5.137 4.527 0.065 0.000 0.334 149 F C 1.507 177.634 175.800 0.544 0.000 1.060 149 F CA -0.732 57.530 58.000 0.437 0.000 0.997 149 F CB 0.468 39.602 39.000 0.223 0.000 1.271 149 F HN 0.600 nan 8.300 nan 0.000 0.488 150 G N 0.531 109.747 108.800 0.693 0.000 2.553 150 G HA2 -0.335 3.665 3.960 0.066 0.000 0.218 150 G HA3 -0.335 3.665 3.960 0.066 0.000 0.218 150 G C 1.560 176.715 174.900 0.424 0.000 1.195 150 G CA 1.475 46.854 45.100 0.465 0.000 0.779 150 G HN 0.609 nan 8.290 nan 0.000 0.577 151 I N 1.340 122.136 120.570 0.377 0.000 2.381 151 I HA -0.163 4.046 4.170 0.066 0.000 0.255 151 I C 1.919 178.241 176.117 0.342 0.000 1.140 151 I CA 1.445 62.930 61.300 0.308 0.000 1.404 151 I CB -0.279 37.874 38.000 0.255 0.000 1.075 151 I HN 0.120 nan 8.210 nan 0.000 0.433 152 D N -0.609 120.033 120.400 0.404 0.000 2.117 152 D HA -0.196 4.483 4.640 0.066 0.000 0.198 152 D C 2.104 178.459 176.300 0.092 0.000 0.982 152 D CA 1.568 55.765 54.000 0.329 0.000 0.828 152 D CB -0.320 40.709 40.800 0.381 0.000 0.967 152 D HN 0.428 nan 8.370 nan 0.000 0.464 153 Y N 1.400 121.775 120.300 0.126 0.000 2.293 153 Y HA -0.090 4.499 4.550 0.065 0.000 0.291 153 Y C 2.452 178.398 175.900 0.077 0.000 1.137 153 Y CA 0.867 58.994 58.100 0.045 0.000 1.202 153 Y CB -0.188 38.256 38.460 -0.027 0.000 0.990 153 Y HN 0.023 nan 8.280 nan 0.000 0.537 154 E N 0.633 120.987 120.200 0.258 0.000 2.047 154 E HA -0.190 4.199 4.350 0.066 0.000 0.191 154 E C 2.070 178.768 176.600 0.162 0.000 0.987 154 E CA 1.387 57.898 56.400 0.186 0.000 0.799 154 E CB -0.288 29.519 29.700 0.178 0.000 0.752 154 E HN 0.452 nan 8.360 nan 0.000 0.449 155 I N 0.552 121.249 120.570 0.211 0.000 2.127 155 I HA -0.297 3.912 4.170 0.066 0.000 0.241 155 I C 2.422 178.641 176.117 0.170 0.000 1.075 155 I CA 0.994 62.444 61.300 0.250 0.000 1.334 155 I CB -0.218 38.039 38.000 0.428 0.000 1.040 155 I HN 0.094 nan 8.210 nan 0.000 0.405 156 V N -0.066 119.901 119.914 0.089 0.000 2.469 156 V HA -0.295 3.865 4.120 0.066 0.000 0.251 156 V C 2.511 178.628 176.094 0.040 0.000 1.064 156 V CA 2.019 64.328 62.300 0.015 0.000 1.066 156 V CB -0.489 31.276 31.823 -0.097 0.000 0.667 156 V HN 0.375 nan 8.190 nan 0.000 0.461 157 S N 0.392 116.128 115.700 0.061 0.000 2.355 157 S HA -0.159 4.350 4.470 0.066 0.000 0.222 157 S C 1.863 176.474 174.600 0.018 0.000 1.031 157 S CA 1.470 59.691 58.200 0.035 0.000 0.993 157 S CB -0.365 62.863 63.200 0.047 0.000 0.859 157 S HN 0.672 nan 8.310 nan 0.000 0.453 158 N N 1.494 120.212 118.700 0.030 0.000 2.244 158 N HA 0.010 4.790 4.740 0.066 0.000 0.183 158 N C 1.630 177.149 175.510 0.015 0.000 1.016 158 N CA 0.432 53.482 53.050 -0.001 0.000 0.866 158 N CB -0.500 37.980 38.487 -0.012 0.000 0.980 158 N HN 0.225 nan 8.380 nan 0.000 0.430 159 L N 1.379 122.641 121.223 0.065 0.000 1.989 159 L HA -0.038 4.342 4.340 0.066 0.000 0.211 159 L C 2.019 178.939 176.870 0.084 0.000 1.071 159 L CA 1.222 56.127 54.840 0.108 0.000 0.749 159 L CB -1.023 41.116 42.059 0.134 0.000 0.890 159 L HN 0.153 nan 8.230 nan 0.000 0.431 160 L N -0.242 121.013 121.223 0.052 0.000 2.447 160 L HA -0.228 4.152 4.340 0.066 0.000 0.225 160 L C 1.940 178.841 176.870 0.052 0.000 1.148 160 L CA 0.945 55.819 54.840 0.055 0.000 0.808 160 L CB -0.470 41.609 42.059 0.033 0.000 0.928 160 L HN 0.409 nan 8.230 nan 0.000 0.448 161 N N -0.479 118.238 118.700 0.029 0.000 2.409 161 N HA -0.080 4.700 4.740 0.066 0.000 0.174 161 N C 1.127 176.657 175.510 0.033 0.000 1.037 161 N CA 0.801 53.855 53.050 0.008 0.000 0.898 161 N CB 0.535 38.998 38.487 -0.039 0.000 1.010 161 N HN 0.162 nan 8.380 nan 0.000 0.445 162 V N -1.966 117.978 119.914 0.049 0.000 3.159 162 V HA 0.491 4.650 4.120 0.066 0.000 0.333 162 V C -0.119 176.127 176.094 0.254 0.000 1.424 162 V CA -0.341 62.011 62.300 0.085 0.000 1.125 162 V CB -0.300 31.375 31.823 -0.247 0.000 1.075 162 V HN -0.048 nan 8.190 nan 0.000 0.482 163 L N 0.036 121.391 121.223 0.220 0.000 2.415 163 L HA 0.652 5.032 4.340 0.066 0.000 0.256 163 L C -2.754 174.214 176.870 0.164 0.000 1.010 163 L CA -1.861 53.122 54.840 0.238 0.000 0.826 163 L CB 3.055 45.255 42.059 0.235 0.000 1.405 163 L HN -0.033 nan 8.230 nan 0.000 0.410 164 P HA 0.048 nan 4.420 nan 0.000 0.271 164 P C -0.046 177.336 177.300 0.137 0.000 1.216 164 P CA -0.109 63.071 63.100 0.134 0.000 0.776 164 P CB 0.461 32.228 31.700 0.111 0.000 0.881 165 Y N 3.182 123.512 120.300 0.050 0.000 2.102 165 Y HA -0.347 4.242 4.550 0.065 0.000 0.280 165 Y C 1.760 177.689 175.900 0.049 0.000 1.178 165 Y CA 2.108 60.235 58.100 0.045 0.000 1.146 165 Y CB -0.435 38.050 38.460 0.041 0.000 0.968 165 Y HN 0.394 nan 8.280 nan 0.000 0.504 166 E N 0.362 120.610 120.200 0.081 0.000 2.130 166 E HA -0.231 4.158 4.350 0.066 0.000 0.196 166 E C 1.909 178.465 176.600 -0.074 0.000 0.998 166 E CA 1.951 58.352 56.400 0.001 0.000 0.806 166 E CB -0.318 29.426 29.700 0.074 0.000 0.738 166 E HN 0.674 nan 8.360 nan 0.000 0.459 167 E N -0.059 120.118 120.200 -0.037 0.000 2.285 167 E HA -0.055 4.335 4.350 0.066 0.000 0.194 167 E C 1.725 178.285 176.600 -0.065 0.000 0.997 167 E CA 0.823 57.209 56.400 -0.023 0.000 0.845 167 E CB 0.268 29.988 29.700 0.033 0.000 0.782 167 E HN 0.142 nan 8.360 nan 0.000 0.491 168 V N 0.978 120.803 119.914 -0.148 0.000 2.795 168 V HA -0.167 3.993 4.120 0.066 0.000 0.243 168 V C 2.471 178.402 176.094 -0.273 0.000 1.069 168 V CA 1.270 63.466 62.300 -0.174 0.000 1.089 168 V CB -0.020 31.718 31.823 -0.142 0.000 0.756 168 V HN 0.289 nan 8.190 nan 0.000 0.471 169 S N 2.433 117.836 115.700 -0.496 0.000 2.378 169 S HA -0.348 4.161 4.470 0.066 0.000 0.229 169 S C 2.190 176.677 174.600 -0.188 0.000 1.052 169 S CA 2.306 60.247 58.200 -0.433 0.000 1.084 169 S CB -1.239 61.656 63.200 -0.509 0.000 0.950 169 S HN 0.759 nan 8.310 nan 0.000 0.440 170 S N 2.554 118.164 115.700 -0.149 0.000 2.392 170 S HA -0.100 4.409 4.470 0.066 0.000 0.232 170 S C 1.869 176.412 174.600 -0.096 0.000 1.041 170 S CA 1.555 59.701 58.200 -0.091 0.000 1.026 170 S CB -1.038 62.126 63.200 -0.059 0.000 0.845 170 S HN 0.656 nan 8.310 nan 0.000 0.465 171 I N 0.971 121.459 120.570 -0.137 0.000 2.500 171 I HA -0.032 4.178 4.170 0.066 0.000 0.252 171 I C 2.280 178.233 176.117 -0.274 0.000 1.142 171 I CA 0.834 62.002 61.300 -0.220 0.000 1.451 171 I CB -0.337 37.488 38.000 -0.292 0.000 1.093 171 I HN 0.307 nan 8.210 nan 0.000 0.430 172 I N 0.559 121.034 120.570 -0.157 0.000 2.141 172 I HA -0.224 3.986 4.170 0.066 0.000 0.236 172 I C 2.465 178.624 176.117 0.070 0.000 1.071 172 I CA 0.890 62.171 61.300 -0.031 0.000 1.345 172 I CB -0.529 37.552 38.000 0.134 0.000 1.066 172 I HN 0.076 nan 8.210 nan 0.000 0.406 173 K N 0.722 121.170 120.400 0.080 0.000 2.137 173 K HA -0.218 4.141 4.320 0.066 0.000 0.216 173 K C -0.468 176.197 176.600 0.108 0.000 1.052 173 K CA 1.958 58.299 56.287 0.089 0.000 0.939 173 K CB -2.200 30.271 32.500 -0.047 0.000 0.724 173 K HN 0.391 nan 8.250 nan 0.000 0.465 174 P HA 0.011 nan 4.420 nan 0.000 0.241 174 P C 0.952 178.228 177.300 -0.040 0.000 1.191 174 P CA 0.845 63.965 63.100 0.034 0.000 0.771 174 P CB -0.022 31.715 31.700 0.062 0.000 0.929 175 M N -2.061 117.394 119.600 -0.241 0.000 2.495 175 M HA 0.114 4.634 4.480 0.066 0.000 0.237 175 M C -0.138 176.014 176.300 -0.248 0.000 1.131 175 M CA 0.690 55.694 55.300 -0.493 0.000 1.032 175 M CB -0.045 31.991 32.600 -0.940 0.000 1.513 175 M HN -0.150 nan 8.290 nan 0.000 0.488 176 Y N 0.041 120.419 120.300 0.131 0.000 2.576 176 Y HA 0.490 5.079 4.550 0.065 0.000 0.346 176 Y C -2.178 173.815 175.900 0.155 0.000 1.018 176 Y CA -2.544 55.665 58.100 0.182 0.000 1.050 176 Y CB 0.671 39.235 38.460 0.173 0.000 1.280 176 Y HN -0.100 nan 8.280 nan 0.000 0.474 177 P HA 0.229 nan 4.420 nan 0.000 0.276 177 P C -0.752 176.696 177.300 0.247 0.000 1.244 177 P CA -0.164 63.114 63.100 0.297 0.000 0.801 177 P CB 1.126 32.880 31.700 0.089 0.000 1.006 178 I N 1.725 122.469 120.570 0.290 0.000 2.581 178 I HA -0.004 4.205 4.170 0.066 0.000 0.288 178 I C 1.597 177.852 176.117 0.230 0.000 1.047 178 I CA -0.263 61.149 61.300 0.187 0.000 1.374 178 I CB 0.948 39.009 38.000 0.102 0.000 1.423 178 I HN 0.284 nan 8.210 nan 0.000 0.549 179 V N 0.792 120.803 119.914 0.162 0.000 3.539 179 V HA 0.444 4.604 4.120 0.066 0.000 0.262 179 V C 0.315 176.406 176.094 -0.006 0.000 1.381 179 V CA 0.371 62.745 62.300 0.123 0.000 1.060 179 V CB 0.842 32.734 31.823 0.115 0.000 0.842 179 V HN 0.685 nan 8.190 nan 0.000 0.445 180 D N 0.306 120.657 120.400 -0.081 0.000 2.552 180 D HA 0.499 5.179 4.640 0.066 0.000 0.239 180 D C -1.207 174.792 176.300 -0.502 0.000 1.139 180 D CA -0.010 53.775 54.000 -0.358 0.000 0.914 180 D CB 2.528 42.975 40.800 -0.588 0.000 1.461 180 D HN 0.234 nan 8.370 nan 0.000 0.462 181 S N 0.222 115.537 115.700 -0.642 0.000 2.475 181 S HA 0.546 5.056 4.470 0.066 0.000 0.298 181 S C -0.986 173.094 174.600 -0.866 0.000 1.119 181 S CA -0.477 57.438 58.200 -0.475 0.000 1.085 181 S CB 0.229 63.299 63.200 -0.218 0.000 1.028 181 S HN 0.299 nan 8.310 nan 0.000 0.489 182 F N 3.294 122.990 119.950 -0.423 0.000 2.818 182 F HA 0.573 5.140 4.527 0.065 0.000 0.369 182 F C 0.910 176.617 175.800 -0.154 0.000 1.327 182 F CA 0.148 57.894 58.000 -0.423 0.000 1.211 182 F CB 0.816 39.345 39.000 -0.786 0.000 1.036 182 F HN 0.983 nan 8.300 nan 0.000 0.510 183 G N 0.457 109.275 108.800 0.031 0.000 2.587 183 G HA2 -0.145 3.854 3.960 0.066 0.000 0.686 183 G HA3 -0.145 3.854 3.960 0.066 0.000 0.686 183 G C 0.540 175.482 174.900 0.069 0.000 1.236 183 G CA -1.009 44.100 45.100 0.016 0.000 0.820 183 G HN -0.032 nan 8.290 nan 0.000 0.645 184 K N 0.277 120.675 120.400 -0.004 0.000 2.020 184 K HA -0.112 4.248 4.320 0.066 0.000 0.212 184 K C 1.910 178.544 176.600 0.057 0.000 1.050 184 K CA 2.153 58.447 56.287 0.011 0.000 0.929 184 K CB -0.442 32.041 32.500 -0.029 0.000 0.714 184 K HN 0.618 nan 8.250 nan 0.000 0.443 185 D N -0.029 120.412 120.400 0.069 0.000 2.123 185 D HA -0.181 4.499 4.640 0.066 0.000 0.196 185 D C 1.963 178.351 176.300 0.148 0.000 0.992 185 D CA 1.014 55.072 54.000 0.097 0.000 0.833 185 D CB -0.383 40.477 40.800 0.100 0.000 0.954 185 D HN 0.281 nan 8.370 nan 0.000 0.455 186 Y N 1.964 122.303 120.300 0.064 0.000 2.133 186 Y HA -0.197 4.393 4.550 0.066 0.000 0.287 186 Y C 1.747 177.651 175.900 0.008 0.000 1.134 186 Y CA 1.747 59.891 58.100 0.074 0.000 1.133 186 Y CB -0.138 38.410 38.460 0.146 0.000 0.987 186 Y HN -0.189 nan 8.280 nan 0.000 0.502 187 D N 0.510 121.008 120.400 0.164 0.000 2.133 187 D HA -0.233 4.446 4.640 0.066 0.000 0.195 187 D C 2.330 178.636 176.300 0.009 0.000 0.997 187 D CA 1.303 55.333 54.000 0.050 0.000 0.840 187 D CB -0.580 40.266 40.800 0.077 0.000 0.947 187 D HN 0.344 nan 8.370 nan 0.000 0.452 188 L N 1.117 122.365 121.223 0.041 0.000 1.994 188 L HA -0.168 4.211 4.340 0.066 0.000 0.208 188 L C 2.383 179.327 176.870 0.123 0.000 1.071 188 L CA 2.407 57.294 54.840 0.077 0.000 0.745 188 L CB -1.319 40.766 42.059 0.043 0.000 0.892 188 L HN 0.205 nan 8.230 nan 0.000 0.431 189 T N -1.618 112.966 114.554 0.050 0.000 2.867 189 T HA -0.186 4.204 4.350 0.066 0.000 0.268 189 T C 1.971 176.687 174.700 0.028 0.000 1.057 189 T CA 1.492 63.636 62.100 0.074 0.000 1.136 189 T CB -0.887 68.038 68.868 0.095 0.000 0.874 189 T HN 0.588 nan 8.240 nan 0.000 0.466 190 I N -0.387 120.044 120.570 -0.232 0.000 2.394 190 I HA -0.133 4.077 4.170 0.066 0.000 0.251 190 I C 2.529 178.708 176.117 0.104 0.000 1.136 190 I CA 1.263 62.385 61.300 -0.297 0.000 1.425 190 I CB -0.725 36.840 38.000 -0.725 0.000 1.079 190 I HN 0.194 nan 8.210 nan 0.000 0.425 191 Q N 1.195 121.081 119.800 0.144 0.000 2.083 191 Q HA -0.095 4.284 4.340 0.066 0.000 0.198 191 Q C 2.278 178.298 176.000 0.032 0.000 0.969 191 Q CA 2.141 58.087 55.803 0.238 0.000 0.838 191 Q CB -0.161 28.858 28.738 0.469 0.000 0.900 191 Q HN 0.560 nan 8.270 nan 0.000 0.436 192 T N 0.738 115.355 114.554 0.105 0.000 2.720 192 T HA -0.152 4.238 4.350 0.066 0.000 0.268 192 T C 2.023 176.652 174.700 -0.117 0.000 1.037 192 T CA 1.387 63.433 62.100 -0.090 0.000 1.144 192 T CB -0.335 68.609 68.868 0.126 0.000 0.864 192 T HN 0.046 nan 8.240 nan 0.000 0.444 193 V N 1.576 121.508 119.914 0.029 0.000 2.287 193 V HA -0.164 3.995 4.120 0.066 0.000 0.248 193 V C 2.517 178.522 176.094 -0.148 0.000 1.053 193 V CA 1.595 63.910 62.300 0.024 0.000 1.027 193 V CB -0.769 31.204 31.823 0.250 0.000 0.646 193 V HN 0.444 nan 8.190 nan 0.000 0.447 194 L N -0.312 120.831 121.223 -0.133 0.000 1.989 194 L HA -0.210 4.169 4.340 0.066 0.000 0.211 194 L C 2.705 179.361 176.870 -0.356 0.000 1.071 194 L CA 1.852 56.529 54.840 -0.271 0.000 0.749 194 L CB -0.835 41.164 42.059 -0.100 0.000 0.890 194 L HN 0.267 nan 8.230 nan 0.000 0.431 195 K N 0.527 120.696 120.400 -0.385 0.000 2.020 195 K HA -0.209 4.150 4.320 0.066 0.000 0.212 195 K C 1.888 178.289 176.600 -0.333 0.000 1.050 195 K CA 1.915 57.937 56.287 -0.442 0.000 0.929 195 K CB -0.250 31.829 32.500 -0.700 0.000 0.714 195 K HN 0.324 nan 8.250 nan 0.000 0.443 196 N N 0.651 119.175 118.700 -0.294 0.000 2.142 196 N HA -0.115 4.665 4.740 0.066 0.000 0.186 196 N C 1.754 177.125 175.510 -0.231 0.000 1.023 196 N CA 1.444 54.365 53.050 -0.214 0.000 0.852 196 N CB -0.509 37.888 38.487 -0.150 0.000 0.998 196 N HN 0.277 nan 8.380 nan 0.000 0.424 197 A N 0.997 123.605 122.820 -0.352 0.000 1.902 197 A HA -0.081 4.279 4.320 0.066 0.000 0.217 197 A C 2.216 179.500 177.584 -0.500 0.000 1.181 197 A CA 1.005 52.732 52.037 -0.517 0.000 0.623 197 A CB -0.713 17.609 19.000 -1.130 0.000 0.818 197 A HN 0.238 nan 8.150 nan 0.000 0.443 198 L N -0.329 120.635 121.223 -0.432 0.000 2.056 198 L HA -0.091 4.288 4.340 0.066 0.000 0.207 198 L C 2.422 179.211 176.870 -0.136 0.000 1.078 198 L CA 2.776 57.511 54.840 -0.175 0.000 0.749 198 L CB -1.123 40.850 42.059 -0.144 0.000 0.901 198 L HN 0.351 nan 8.230 nan 0.000 0.433 199 T N 0.102 114.565 114.554 -0.152 0.000 2.684 199 T HA -0.188 4.202 4.350 0.066 0.000 0.267 199 T C 1.972 176.617 174.700 -0.090 0.000 1.036 199 T CA 2.166 64.210 62.100 -0.095 0.000 1.148 199 T CB -0.338 68.473 68.868 -0.095 0.000 0.863 199 T HN 0.338 nan 8.240 nan 0.000 0.436 200 I N 0.870 121.366 120.570 -0.123 0.000 2.226 200 I HA -0.162 4.047 4.170 0.066 0.000 0.245 200 I C 2.700 178.712 176.117 -0.175 0.000 1.100 200 I CA 0.893 62.120 61.300 -0.122 0.000 1.374 200 I CB -0.358 37.581 38.000 -0.101 0.000 1.057 200 I HN 0.184 nan 8.210 nan 0.000 0.413 201 S N 0.848 116.416 115.700 -0.220 0.000 2.370 201 S HA -0.129 4.380 4.470 0.066 0.000 0.226 201 S C 2.007 176.560 174.600 -0.078 0.000 1.033 201 S CA 1.135 59.219 58.200 -0.192 0.000 1.011 201 S CB -0.162 62.991 63.200 -0.078 0.000 0.852 201 S HN 0.271 nan 8.310 nan 0.000 0.457 202 I N 1.631 122.177 120.570 -0.040 0.000 2.202 202 I HA -0.127 4.083 4.170 0.066 0.000 0.242 202 I C 2.317 178.431 176.117 -0.005 0.000 1.091 202 I CA 1.293 62.595 61.300 0.003 0.000 1.368 202 I CB -1.159 36.842 38.000 0.001 0.000 1.058 202 I HN 0.319 nan 8.210 nan 0.000 0.410 203 M N 0.713 120.301 119.600 -0.020 0.000 2.082 203 M HA -0.210 4.310 4.480 0.066 0.000 0.258 203 M C 1.445 177.737 176.300 -0.013 0.000 1.069 203 M CA 1.606 56.900 55.300 -0.010 0.000 1.102 203 M CB -1.527 31.063 32.600 -0.017 0.000 1.336 203 M HN 0.272 nan 8.290 nan 0.000 0.404 204 N N 0.175 118.853 118.700 -0.036 0.000 2.370 204 N HA 0.016 4.795 4.740 0.066 0.000 0.198 204 N C 0.194 175.690 175.510 -0.023 0.000 1.156 204 N CA 0.081 53.112 53.050 -0.031 0.000 0.839 204 N CB 0.025 38.481 38.487 -0.053 0.000 0.989 204 N HN 0.124 nan 8.380 nan 0.000 0.468 205 R N -0.121 120.372 120.500 -0.012 0.000 4.000 205 R HA -0.179 4.201 4.340 0.066 0.000 0.348 205 R C -0.296 176.008 176.300 0.007 0.000 1.204 205 R CA 0.276 56.377 56.100 0.002 0.000 0.987 205 R CB -2.572 27.728 30.300 -0.001 0.000 1.446 205 R HN 0.223 nan 8.270 nan 0.000 0.555 206 N N 1.424 120.115 118.700 -0.015 0.000 2.671 206 N HA 0.019 4.798 4.740 0.066 0.000 0.274 206 N C 1.060 176.592 175.510 0.036 0.000 1.188 206 N CA 0.176 53.221 53.050 -0.008 0.000 1.065 206 N CB 0.080 38.530 38.487 -0.061 0.000 1.415 206 N HN 0.371 nan 8.380 nan 0.000 0.511 207 L N 1.453 122.729 121.223 0.088 0.000 2.275 207 L HA -0.123 4.256 4.340 0.066 0.000 0.215 207 L C 2.281 179.265 176.870 0.190 0.000 1.119 207 L CA 0.831 55.804 54.840 0.221 0.000 0.790 207 L CB -0.168 42.026 42.059 0.224 0.000 0.919 207 L HN 0.421 nan 8.230 nan 0.000 0.443 208 K N 0.177 120.629 120.400 0.088 0.000 2.031 208 K HA -0.142 4.218 4.320 0.066 0.000 0.205 208 K C 2.089 178.688 176.600 -0.000 0.000 1.049 208 K CA 0.923 57.237 56.287 0.045 0.000 0.939 208 K CB 0.217 32.727 32.500 0.016 0.000 0.717 208 K HN 0.161 nan 8.250 nan 0.000 0.438 209 E N 0.572 120.769 120.200 -0.004 0.000 2.031 209 E HA -0.181 4.209 4.350 0.066 0.000 0.193 209 E C 2.031 178.637 176.600 0.009 0.000 0.994 209 E CA 1.233 57.623 56.400 -0.016 0.000 0.800 209 E CB -0.465 29.258 29.700 0.039 0.000 0.752 209 E HN 0.390 nan 8.360 nan 0.000 0.447 210 A N 1.528 124.365 122.820 0.028 0.000 1.903 210 A HA -0.337 4.022 4.320 0.066 0.000 0.219 210 A C 2.232 179.667 177.584 -0.248 0.000 1.191 210 A CA 2.507 54.526 52.037 -0.031 0.000 0.638 210 A CB -0.748 18.245 19.000 -0.011 0.000 0.823 210 A HN 0.230 nan 8.150 nan 0.000 0.451 211 Q N -1.300 118.292 119.800 -0.347 0.000 2.045 211 Q HA -0.247 4.132 4.340 0.066 0.000 0.206 211 Q C 1.891 177.770 176.000 -0.202 0.000 0.991 211 Q CA 2.626 58.181 55.803 -0.414 0.000 0.851 211 Q CB -0.761 27.880 28.738 -0.162 0.000 0.911 211 Q HN 0.736 nan 8.270 nan 0.000 0.418 212 Y N -0.254 119.876 120.300 -0.284 0.000 2.081 212 Y HA -0.330 4.259 4.550 0.065 0.000 0.280 212 Y C 1.777 177.465 175.900 -0.352 0.000 1.163 212 Y CA 2.265 60.160 58.100 -0.341 0.000 1.135 212 Y CB -0.805 37.365 38.460 -0.484 0.000 0.970 212 Y HN 0.270 nan 8.280 nan 0.000 0.498 213 Y N -0.054 120.087 120.300 -0.265 0.000 2.274 213 Y HA -0.208 4.382 4.550 0.067 0.000 0.290 213 Y C 2.503 178.247 175.900 -0.259 0.000 1.145 213 Y CA 1.495 59.365 58.100 -0.383 0.000 1.203 213 Y CB -0.752 37.578 38.460 -0.217 0.000 0.984 213 Y HN 0.181 nan 8.280 nan 0.000 0.533 214 I N -0.064 120.454 120.570 -0.086 0.000 2.286 214 I HA -0.328 3.882 4.170 0.066 0.000 0.248 214 I C 1.657 177.774 176.117 0.000 0.000 1.115 214 I CA 1.618 62.894 61.300 -0.040 0.000 1.392 214 I CB -0.456 37.460 38.000 -0.140 0.000 1.065 214 I HN 0.313 nan 8.210 nan 0.000 0.418 215 N N 0.090 118.733 118.700 -0.094 0.000 2.142 215 N HA -0.184 4.596 4.740 0.066 0.000 0.186 215 N C 1.872 177.350 175.510 -0.054 0.000 1.023 215 N CA 0.684 53.694 53.050 -0.066 0.000 0.852 215 N CB -0.035 38.398 38.487 -0.089 0.000 0.998 215 N HN 0.267 nan 8.380 nan 0.000 0.424 216 Q N 0.547 120.234 119.800 -0.188 0.000 2.077 216 Q HA -0.176 4.203 4.340 0.066 0.000 0.206 216 Q C 1.892 177.934 176.000 0.069 0.000 0.989 216 Q CA 1.301 57.030 55.803 -0.124 0.000 0.853 216 Q CB -0.599 27.883 28.738 -0.426 0.000 0.907 216 Q HN 0.420 nan 8.270 nan 0.000 0.418 217 F N 1.739 121.646 119.950 -0.071 0.000 2.113 217 F HA -0.172 4.395 4.527 0.066 0.000 0.297 217 F C 2.244 178.045 175.800 0.003 0.000 1.103 217 F CA 1.643 59.632 58.000 -0.019 0.000 1.248 217 F CB -0.104 38.877 39.000 -0.032 0.000 0.999 217 F HN 0.034 nan 8.300 nan 0.000 0.475 218 E N -0.488 119.686 120.200 -0.042 0.000 2.085 218 E HA -0.278 4.112 4.350 0.066 0.000 0.194 218 E C 2.147 178.669 176.600 -0.130 0.000 0.994 218 E CA 1.711 58.031 56.400 -0.133 0.000 0.801 218 E CB -0.555 29.143 29.700 -0.003 0.000 0.743 218 E HN 0.613 nan 8.360 nan 0.000 0.453 219 H N -0.048 118.953 119.070 -0.115 0.000 2.387 219 H HA -0.050 4.546 4.556 0.066 0.000 0.299 219 H C 1.869 177.134 175.328 -0.105 0.000 1.099 219 H CA 1.696 57.696 56.048 -0.081 0.000 1.315 219 H CB -0.306 29.436 29.762 -0.033 0.000 1.380 219 H HN 0.176 nan 8.280 nan 0.000 0.513 220 L N 0.252 121.294 121.223 -0.303 0.000 2.043 220 L HA -0.235 4.145 4.340 0.066 0.000 0.212 220 L C 2.399 179.058 176.870 -0.352 0.000 1.075 220 L CA 1.872 56.511 54.840 -0.335 0.000 0.752 220 L CB -0.441 41.471 42.059 -0.245 0.000 0.891 220 L HN 0.351 nan 8.230 nan 0.000 0.432 221 K N -0.493 119.683 120.400 -0.373 0.000 2.281 221 K HA -0.164 4.195 4.320 0.066 0.000 0.203 221 K C 1.869 178.340 176.600 -0.216 0.000 1.046 221 K CA 1.787 57.903 56.287 -0.284 0.000 0.938 221 K CB -0.281 32.052 32.500 -0.278 0.000 0.737 221 K HN 0.493 nan 8.250 nan 0.000 0.458 222 T N -1.282 113.123 114.554 -0.248 0.000 3.113 222 T HA 0.121 4.511 4.350 0.066 0.000 0.256 222 T C 0.725 175.306 174.700 -0.199 0.000 1.131 222 T CA -0.049 61.938 62.100 -0.188 0.000 1.074 222 T CB -0.202 68.582 68.868 -0.140 0.000 0.944 222 T HN -0.034 nan 8.240 nan 0.000 0.516 223 I N 2.399 122.819 120.570 -0.251 0.000 2.395 223 I HA 0.229 4.439 4.170 0.066 0.000 0.289 223 I C 0.511 176.543 176.117 -0.141 0.000 1.023 223 I CA -0.936 60.245 61.300 -0.198 0.000 1.350 223 I CB 1.148 39.014 38.000 -0.224 0.000 1.409 223 I HN 0.161 nan 8.210 nan 0.000 0.507 224 K N 7.494 127.824 120.400 -0.116 0.000 2.472 224 K HA -0.066 4.293 4.320 0.066 0.000 0.280 224 K C 0.310 176.845 176.600 -0.108 0.000 1.028 224 K CA 0.249 56.477 56.287 -0.097 0.000 1.045 224 K CB 0.223 32.673 32.500 -0.083 0.000 0.902 224 K HN 0.732 nan 8.250 nan 0.000 0.478 225 N N 1.074 119.720 118.700 -0.089 0.000 2.800 225 N HA -0.250 4.529 4.740 0.066 0.000 0.250 225 N C -0.354 175.103 175.510 -0.087 0.000 1.078 225 N CA 0.978 53.977 53.050 -0.085 0.000 0.804 225 N CB -1.290 37.141 38.487 -0.093 0.000 1.135 225 N HN 0.583 nan 8.380 nan 0.000 0.565 226 I N 1.192 121.707 120.570 -0.092 0.000 2.474 226 I HA 0.099 4.309 4.170 0.066 0.000 0.287 226 I C 0.156 176.237 176.117 -0.060 0.000 1.048 226 I CA 0.068 61.321 61.300 -0.078 0.000 1.383 226 I CB 1.012 38.950 38.000 -0.103 0.000 1.412 226 I HN 0.030 nan 8.210 nan 0.000 0.531 227 S N 8.110 123.789 115.700 -0.034 0.000 2.488 227 S HA 0.455 4.964 4.470 0.066 0.000 0.310 227 S C -0.156 174.440 174.600 -0.006 0.000 1.093 227 S CA -0.579 57.605 58.200 -0.027 0.000 1.129 227 S CB -0.116 63.070 63.200 -0.023 0.000 0.989 227 S HN 0.322 nan 8.310 nan 0.000 0.479 228 I N 3.427 123.990 120.570 -0.012 0.000 2.588 228 I HA 0.102 4.311 4.170 0.066 0.000 0.283 228 I C 0.881 177.033 176.117 0.057 0.000 1.119 228 I CA -0.149 61.176 61.300 0.042 0.000 1.419 228 I CB 0.132 38.134 38.000 0.003 0.000 1.394 228 I HN 0.499 nan 8.210 nan 0.000 0.562 229 N N 4.802 123.572 118.700 0.117 0.000 2.415 229 N HA 0.085 4.864 4.740 0.066 0.000 0.246 229 N C 1.158 176.703 175.510 0.059 0.000 1.078 229 N CA 0.188 53.244 53.050 0.010 0.000 0.942 229 N CB 1.415 39.787 38.487 -0.192 0.000 1.140 229 N HN 0.796 nan 8.380 nan 0.000 0.501 230 G N 3.543 112.306 108.800 -0.061 0.000 2.599 230 G HA2 -0.335 3.664 3.960 0.066 0.000 0.219 230 G HA3 -0.335 3.664 3.960 0.066 0.000 0.219 230 G C 0.878 175.758 174.900 -0.034 0.000 1.193 230 G CA 1.092 46.122 45.100 -0.116 0.000 0.778 230 G HN 0.689 nan 8.290 nan 0.000 0.589 231 Y N -0.378 119.983 120.300 0.102 0.000 2.207 231 Y HA -0.095 4.495 4.550 0.068 0.000 0.287 231 Y C 2.635 178.762 175.900 0.378 0.000 1.156 231 Y CA 1.190 59.438 58.100 0.246 0.000 1.182 231 Y CB -0.739 37.845 38.460 0.207 0.000 0.979 231 Y HN 0.358 nan 8.280 nan 0.000 0.521 232 Y N -0.632 119.817 120.300 0.248 0.000 2.242 232 Y HA -0.260 4.328 4.550 0.064 0.000 0.291 232 Y C 2.387 178.306 175.900 0.031 0.000 1.137 232 Y CA 0.468 58.628 58.100 0.101 0.000 1.181 232 Y CB -0.087 38.416 38.460 0.073 0.000 0.989 232 Y HN 0.122 nan 8.280 nan 0.000 0.527 233 D N 0.677 121.271 120.400 0.323 0.000 2.117 233 D HA -0.171 4.508 4.640 0.066 0.000 0.197 233 D C 2.137 178.554 176.300 0.196 0.000 0.987 233 D CA 1.115 55.298 54.000 0.304 0.000 0.829 233 D CB -0.216 40.759 40.800 0.291 0.000 0.961 233 D HN 0.255 nan 8.370 nan 0.000 0.460 234 L N 0.324 121.673 121.223 0.211 0.000 1.976 234 L HA -0.143 4.237 4.340 0.066 0.000 0.209 234 L C 2.626 179.697 176.870 0.334 0.000 1.071 234 L CA 1.466 56.429 54.840 0.206 0.000 0.746 234 L CB -0.499 41.594 42.059 0.058 0.000 0.890 234 L HN 0.124 nan 8.230 nan 0.000 0.432 235 E N 0.583 121.037 120.200 0.423 0.000 2.058 235 E HA -0.247 4.143 4.350 0.066 0.000 0.194 235 E C 2.292 178.994 176.600 0.170 0.000 0.997 235 E CA 1.333 57.897 56.400 0.273 0.000 0.801 235 E CB -0.041 29.715 29.700 0.094 0.000 0.746 235 E HN 0.433 nan 8.360 nan 0.000 0.450 236 I N 1.195 121.749 120.570 -0.028 0.000 2.286 236 I HA -0.252 3.958 4.170 0.066 0.000 0.248 236 I C 2.386 178.478 176.117 -0.042 0.000 1.115 236 I CA 0.657 61.841 61.300 -0.192 0.000 1.392 236 I CB -0.315 37.266 38.000 -0.699 0.000 1.065 236 I HN 0.220 nan 8.210 nan 0.000 0.418 237 N N 0.223 118.960 118.700 0.061 0.000 2.309 237 N HA -0.219 4.561 4.740 0.066 0.000 0.182 237 N C 1.878 177.458 175.510 0.118 0.000 1.018 237 N CA 1.163 54.276 53.050 0.105 0.000 0.876 237 N CB 0.027 38.593 38.487 0.133 0.000 0.972 237 N HN 0.465 nan 8.380 nan 0.000 0.434 238 Y N 1.043 121.371 120.300 0.047 0.000 2.263 238 Y HA 0.037 4.627 4.550 0.066 0.000 0.292 238 Y C 2.065 177.975 175.900 0.017 0.000 1.130 238 Y CA 0.922 59.044 58.100 0.037 0.000 1.179 238 Y CB -0.473 38.028 38.460 0.068 0.000 0.998 238 Y HN -0.083 nan 8.280 nan 0.000 0.532 239 L N 0.721 121.817 121.223 -0.213 0.000 2.093 239 L HA -0.165 4.215 4.340 0.066 0.000 0.208 239 L C 2.667 179.449 176.870 -0.147 0.000 1.085 239 L CA 1.840 56.500 54.840 -0.300 0.000 0.755 239 L CB -0.532 41.471 42.059 -0.092 0.000 0.904 239 L HN 0.188 nan 8.230 nan 0.000 0.435 240 K N -0.237 120.133 120.400 -0.050 0.000 2.063 240 K HA -0.268 4.092 4.320 0.066 0.000 0.208 240 K C 2.248 178.900 176.600 0.087 0.000 1.048 240 K CA 1.440 57.754 56.287 0.046 0.000 0.928 240 K CB 0.018 32.551 32.500 0.056 0.000 0.713 240 K HN 0.044 nan 8.250 nan 0.000 0.442 241 Q N 0.822 120.619 119.800 -0.006 0.000 2.045 241 Q HA -0.138 4.242 4.340 0.066 0.000 0.206 241 Q C 1.952 177.942 176.000 -0.017 0.000 0.991 241 Q CA 1.690 57.485 55.803 -0.013 0.000 0.851 241 Q CB -0.239 28.463 28.738 -0.061 0.000 0.911 241 Q HN 0.348 nan 8.270 nan 0.000 0.418 242 I N -0.238 120.236 120.570 -0.159 0.000 2.208 242 I HA -0.284 3.925 4.170 0.066 0.000 0.245 242 I C 2.106 178.270 176.117 0.078 0.000 1.097 242 I CA 1.319 62.571 61.300 -0.081 0.000 1.363 242 I CB -1.310 36.528 38.000 -0.269 0.000 1.051 242 I HN 0.306 nan 8.210 nan 0.000 0.413 243 Y N 2.272 122.545 120.300 -0.046 0.000 2.081 243 Y HA -0.314 4.276 4.550 0.066 0.000 0.280 243 Y C 2.739 178.655 175.900 0.027 0.000 1.163 243 Y CA 2.045 60.139 58.100 -0.011 0.000 1.135 243 Y CB -0.629 37.819 38.460 -0.021 0.000 0.970 243 Y HN 0.226 nan 8.280 nan 0.000 0.498 244 Q N -1.255 118.525 119.800 -0.033 0.000 2.234 244 Q HA -0.193 4.186 4.340 0.066 0.000 0.206 244 Q C 2.074 178.055 176.000 -0.033 0.000 0.980 244 Q CA 1.658 57.406 55.803 -0.091 0.000 0.869 244 Q CB -0.412 28.371 28.738 0.075 0.000 0.912 244 Q HN 0.602 nan 8.270 nan 0.000 0.436 245 F N 0.508 120.402 119.950 -0.092 0.000 2.206 245 F HA -0.054 4.513 4.527 0.066 0.000 0.298 245 F C 1.534 177.291 175.800 -0.071 0.000 1.090 245 F CA 0.897 58.877 58.000 -0.034 0.000 1.323 245 F CB 0.012 39.045 39.000 0.055 0.000 1.028 245 F HN -0.054 nan 8.300 nan 0.000 0.492 246 L N -0.114 121.006 121.223 -0.171 0.000 2.201 246 L HA -0.135 4.244 4.340 0.066 0.000 0.212 246 L C 2.333 179.009 176.870 -0.324 0.000 1.105 246 L CA 1.592 56.267 54.840 -0.275 0.000 0.775 246 L CB -0.880 41.096 42.059 -0.140 0.000 0.913 246 L HN 0.361 nan 8.230 nan 0.000 0.440 247 T N -4.880 109.454 114.554 -0.367 0.000 3.115 247 T HA -0.029 4.361 4.350 0.066 0.000 0.235 247 T C 1.440 176.001 174.700 -0.232 0.000 0.999 247 T CA 0.368 62.274 62.100 -0.324 0.000 1.276 247 T CB -0.424 68.175 68.868 -0.448 0.000 0.967 247 T HN 0.054 nan 8.240 nan 0.000 0.420 248 D N 1.674 121.960 120.400 -0.189 0.000 2.351 248 D HA -0.018 4.661 4.640 0.066 0.000 0.216 248 D C 0.790 177.020 176.300 -0.117 0.000 0.968 248 D CA 0.557 54.490 54.000 -0.112 0.000 0.899 248 D CB -0.111 40.657 40.800 -0.053 0.000 0.907 248 D HN 0.387 nan 8.370 nan 0.000 0.514 249 K N -0.030 120.243 120.400 -0.212 0.000 3.426 249 K HA -0.228 4.132 4.320 0.066 0.000 0.315 249 K C -0.014 176.566 176.600 -0.033 0.000 1.293 249 K CA 0.341 56.442 56.287 -0.310 0.000 0.955 249 K CB -2.194 30.160 32.500 -0.243 0.000 1.238 249 K HN 0.264 nan 8.250 nan 0.000 0.441 250 N N 1.473 120.224 118.700 0.084 0.000 2.374 250 N HA -0.060 4.719 4.740 0.066 0.000 0.269 250 N C 1.236 176.943 175.510 0.328 0.000 1.310 250 N CA 0.230 53.379 53.050 0.166 0.000 0.877 250 N CB 0.216 38.773 38.487 0.117 0.000 1.096 250 N HN 0.127 nan 8.380 nan 0.000 0.484 251 I N 3.235 123.948 120.570 0.239 0.000 2.208 251 I HA -0.263 3.946 4.170 0.066 0.000 0.245 251 I C 1.434 177.636 176.117 0.142 0.000 1.097 251 I CA 1.457 62.880 61.300 0.206 0.000 1.363 251 I CB -0.240 37.827 38.000 0.110 0.000 1.051 251 I HN 0.663 nan 8.210 nan 0.000 0.413 252 D N -0.298 120.171 120.400 0.114 0.000 2.158 252 D HA -0.178 4.502 4.640 0.066 0.000 0.197 252 D C 2.275 178.622 176.300 0.078 0.000 0.995 252 D CA 1.648 55.697 54.000 0.081 0.000 0.846 252 D CB -0.115 40.725 40.800 0.066 0.000 0.941 252 D HN 0.333 nan 8.370 nan 0.000 0.456 253 S N 0.118 115.884 115.700 0.110 0.000 2.353 253 S HA -0.203 4.307 4.470 0.066 0.000 0.222 253 S C 1.864 176.458 174.600 -0.011 0.000 1.035 253 S CA 0.743 58.994 58.200 0.084 0.000 1.025 253 S CB -0.585 62.715 63.200 0.166 0.000 0.902 253 S HN 0.328 nan 8.310 nan 0.000 0.440 254 Y N 2.126 122.286 120.300 -0.233 0.000 2.151 254 Y HA -0.187 4.403 4.550 0.066 0.000 0.284 254 Y C 2.035 177.806 175.900 -0.215 0.000 1.166 254 Y CA 1.277 59.087 58.100 -0.482 0.000 1.163 254 Y CB -0.286 37.603 38.460 -0.952 0.000 0.974 254 Y HN 0.131 nan 8.280 nan 0.000 0.511 255 L N 0.259 121.506 121.223 0.039 0.000 1.994 255 L HA -0.267 4.112 4.340 0.066 0.000 0.208 255 L C 2.062 178.928 176.870 -0.006 0.000 1.071 255 L CA 1.823 56.687 54.840 0.040 0.000 0.745 255 L CB -1.571 40.521 42.059 0.056 0.000 0.892 255 L HN 0.378 nan 8.230 nan 0.000 0.431 256 N N 0.430 119.129 118.700 -0.002 0.000 2.069 256 N HA -0.174 4.606 4.740 0.066 0.000 0.191 256 N C 1.870 177.389 175.510 0.014 0.000 1.031 256 N CA 1.645 54.701 53.050 0.011 0.000 0.852 256 N CB -0.258 38.243 38.487 0.024 0.000 1.018 256 N HN 0.307 nan 8.380 nan 0.000 0.423 257 A N 1.128 123.928 122.820 -0.033 0.000 1.917 257 A HA -0.134 4.225 4.320 0.066 0.000 0.219 257 A C 2.584 180.221 177.584 0.089 0.000 1.182 257 A CA 1.683 53.742 52.037 0.036 0.000 0.633 257 A CB -0.912 17.976 19.000 -0.187 0.000 0.819 257 A HN 0.141 nan 8.150 nan 0.000 0.448 258 V N 0.825 120.697 119.914 -0.069 0.000 2.427 258 V HA -0.235 3.925 4.120 0.066 0.000 0.248 258 V C 2.293 178.405 176.094 0.030 0.000 1.051 258 V CA 1.970 64.249 62.300 -0.036 0.000 1.048 258 V CB -0.910 30.875 31.823 -0.064 0.000 0.666 258 V HN 0.564 nan 8.190 nan 0.000 0.456 259 N N 0.262 118.979 118.700 0.028 0.000 2.120 259 N HA -0.084 4.695 4.740 0.066 0.000 0.188 259 N C 1.816 177.347 175.510 0.035 0.000 1.024 259 N CA 1.606 54.672 53.050 0.028 0.000 0.852 259 N CB -0.200 38.298 38.487 0.018 0.000 1.003 259 N HN 0.425 nan 8.380 nan 0.000 0.424 260 I N 1.331 121.941 120.570 0.066 0.000 2.142 260 I HA -0.241 3.969 4.170 0.066 0.000 0.240 260 I C 2.187 178.387 176.117 0.138 0.000 1.078 260 I CA 0.918 62.264 61.300 0.076 0.000 1.343 260 I CB -0.285 37.820 38.000 0.175 0.000 1.046 260 I HN 0.041 nan 8.210 nan 0.000 0.405 261 I N 0.702 121.364 120.570 0.153 0.000 2.194 261 I HA -0.397 3.812 4.170 0.066 0.000 0.246 261 I C 2.464 178.735 176.117 0.257 0.000 1.093 261 I CA 1.780 63.188 61.300 0.180 0.000 1.355 261 I CB -0.720 37.296 38.000 0.026 0.000 1.046 261 I HN 0.438 nan 8.210 nan 0.000 0.413 262 N N 1.257 120.037 118.700 0.133 0.000 2.043 262 N HA -0.215 4.565 4.740 0.066 0.000 0.193 262 N C 2.035 177.537 175.510 -0.014 0.000 1.037 262 N CA 1.277 54.361 53.050 0.058 0.000 0.851 262 N CB 0.114 38.618 38.487 0.029 0.000 1.027 262 N HN 0.141 nan 8.380 nan 0.000 0.422 263 I N 1.092 121.641 120.570 -0.034 0.000 2.185 263 I HA -0.276 3.934 4.170 0.066 0.000 0.246 263 I C 1.901 177.936 176.117 -0.138 0.000 1.088 263 I CA 1.215 62.443 61.300 -0.120 0.000 1.347 263 I CB -1.326 36.554 38.000 -0.200 0.000 1.041 263 I HN 0.148 nan 8.210 nan 0.000 0.415 264 F N 1.108 121.047 119.950 -0.018 0.000 2.126 264 F HA -0.235 4.333 4.527 0.067 0.000 0.299 264 F C 2.591 178.331 175.800 -0.101 0.000 1.096 264 F CA 1.827 59.822 58.000 -0.009 0.000 1.255 264 F CB -0.644 38.373 39.000 0.029 0.000 0.997 264 F HN 0.072 nan 8.300 nan 0.000 0.479 265 K N 0.781 121.113 120.400 -0.113 0.000 2.057 265 K HA -0.179 4.180 4.320 0.066 0.000 0.207 265 K C 2.101 178.594 176.600 -0.177 0.000 1.049 265 K CA 1.610 57.650 56.287 -0.413 0.000 0.931 265 K CB -0.372 31.536 32.500 -0.986 0.000 0.714 265 K HN 0.250 nan 8.250 nan 0.000 0.440 266 I N 1.906 122.401 120.570 -0.126 0.000 2.179 266 I HA -0.273 3.936 4.170 0.066 0.000 0.242 266 I C 2.256 178.346 176.117 -0.045 0.000 1.088 266 I CA 1.361 62.614 61.300 -0.078 0.000 1.357 266 I CB -0.349 37.610 38.000 -0.069 0.000 1.051 266 I HN 0.304 nan 8.210 nan 0.000 0.409 267 I N -1.448 119.104 120.570 -0.029 0.000 3.444 267 I HA 0.244 4.453 4.170 0.066 0.000 0.287 267 I C 1.432 177.570 176.117 0.034 0.000 1.302 267 I CA 0.818 62.122 61.300 0.006 0.000 1.368 267 I CB -0.388 37.626 38.000 0.023 0.000 1.048 267 I HN 0.362 nan 8.210 nan 0.000 0.487 268 G N 1.599 110.410 108.800 0.019 0.000 2.175 268 G HA2 -0.223 3.776 3.960 0.066 0.000 0.244 268 G HA3 -0.223 3.776 3.960 0.066 0.000 0.244 268 G C 0.233 175.154 174.900 0.036 0.000 0.982 268 G CA -0.237 44.874 45.100 0.019 0.000 0.641 268 G HN 0.335 nan 8.290 nan 0.000 0.527 269 K N 1.096 121.551 120.400 0.090 0.000 2.449 269 K HA 0.244 4.603 4.320 0.066 0.000 0.237 269 K C 1.365 178.004 176.600 0.065 0.000 1.265 269 K CA 0.161 56.493 56.287 0.074 0.000 1.193 269 K CB 0.877 33.498 32.500 0.202 0.000 1.515 269 K HN 0.484 nan 8.250 nan 0.000 0.259 270 E N 2.052 122.275 120.200 0.038 0.000 2.049 270 E HA -0.224 4.165 4.350 0.066 0.000 0.198 270 E C 0.797 177.420 176.600 0.039 0.000 1.007 270 E CA 1.842 58.279 56.400 0.062 0.000 0.809 270 E CB 0.220 29.942 29.700 0.037 0.000 0.749 270 E HN 0.384 nan 8.360 nan 0.000 0.450 271 D N 0.188 120.574 120.400 -0.023 0.000 2.103 271 D HA -0.200 4.479 4.640 0.066 0.000 0.190 271 D C 2.040 178.271 176.300 -0.116 0.000 0.997 271 D CA 1.604 55.566 54.000 -0.064 0.000 0.833 271 D CB -0.315 40.436 40.800 -0.082 0.000 0.961 271 D HN 0.248 nan 8.370 nan 0.000 0.447 272 I N 1.234 121.696 120.570 -0.179 0.000 2.194 272 I HA -0.275 3.935 4.170 0.066 0.000 0.246 272 I C 2.469 178.398 176.117 -0.313 0.000 1.093 272 I CA 1.305 62.393 61.300 -0.352 0.000 1.355 272 I CB -1.664 35.952 38.000 -0.640 0.000 1.046 272 I HN 0.250 nan 8.210 nan 0.000 0.413 273 H N 1.840 120.771 119.070 -0.232 0.000 2.265 273 H HA -0.205 4.390 4.556 0.066 0.000 0.295 273 H C 2.552 177.798 175.328 -0.138 0.000 1.084 273 H CA 2.277 58.245 56.048 -0.133 0.000 1.261 273 H CB 0.172 29.921 29.762 -0.021 0.000 1.360 273 H HN 0.198 nan 8.280 nan 0.000 0.487 274 R N 0.220 120.600 120.500 -0.200 0.000 2.103 274 R HA -0.115 4.264 4.340 0.066 0.000 0.242 274 R C 2.878 179.045 176.300 -0.222 0.000 1.142 274 R CA 1.622 57.581 56.100 -0.234 0.000 0.960 274 R CB -0.133 30.104 30.300 -0.105 0.000 0.858 274 R HN 0.258 nan 8.270 nan 0.000 0.439 275 S N 0.994 116.572 115.700 -0.203 0.000 2.351 275 S HA -0.125 4.385 4.470 0.066 0.000 0.220 275 S C 1.931 176.398 174.600 -0.222 0.000 1.035 275 S CA 1.251 59.336 58.200 -0.192 0.000 1.031 275 S CB -0.308 62.769 63.200 -0.205 0.000 0.928 275 S HN 0.217 nan 8.310 nan 0.000 0.433 276 L N 1.261 122.293 121.223 -0.318 0.000 2.131 276 L HA -0.086 4.293 4.340 0.066 0.000 0.210 276 L C 2.349 179.060 176.870 -0.265 0.000 1.092 276 L CA 0.763 55.374 54.840 -0.381 0.000 0.759 276 L CB -0.870 40.817 42.059 -0.619 0.000 0.903 276 L HN 0.202 nan 8.230 nan 0.000 0.435 277 V N 0.088 119.830 119.914 -0.287 0.000 2.261 277 V HA -0.255 3.904 4.120 0.066 0.000 0.246 277 V C 2.328 178.347 176.094 -0.125 0.000 1.047 277 V CA 1.863 64.028 62.300 -0.225 0.000 1.015 277 V CB -0.512 31.113 31.823 -0.329 0.000 0.642 277 V HN 0.471 nan 8.190 nan 0.000 0.446 278 E N -0.297 119.828 120.200 -0.124 0.000 2.204 278 E HA -0.243 4.146 4.350 0.066 0.000 0.194 278 E C 2.174 178.750 176.600 -0.041 0.000 0.989 278 E CA 1.065 57.422 56.400 -0.070 0.000 0.824 278 E CB -0.064 29.594 29.700 -0.070 0.000 0.756 278 E HN 0.674 nan 8.360 nan 0.000 0.477 279 E N 0.781 120.952 120.200 -0.049 0.000 2.158 279 E HA -0.096 4.293 4.350 0.066 0.000 0.191 279 E C 2.045 178.680 176.600 0.058 0.000 0.982 279 E CA 0.265 56.667 56.400 0.003 0.000 0.823 279 E CB 0.180 29.881 29.700 0.001 0.000 0.766 279 E HN 0.221 nan 8.360 nan 0.000 0.468 280 L N 0.308 121.564 121.223 0.054 0.000 2.095 280 L HA -0.100 4.279 4.340 0.066 0.000 0.204 280 L C 2.232 179.146 176.870 0.074 0.000 1.080 280 L CA 1.232 56.123 54.840 0.086 0.000 0.759 280 L CB -0.347 41.746 42.059 0.056 0.000 0.914 280 L HN 0.196 nan 8.230 nan 0.000 0.439 281 T N -0.037 114.542 114.554 0.040 0.000 2.635 281 T HA -0.321 4.068 4.350 0.066 0.000 0.267 281 T C 1.811 176.541 174.700 0.050 0.000 1.040 281 T CA 2.024 64.150 62.100 0.043 0.000 1.156 281 T CB -0.197 68.679 68.868 0.013 0.000 0.863 281 T HN 0.236 nan 8.240 nan 0.000 0.430 282 K N 0.484 120.905 120.400 0.036 0.000 2.009 282 K HA -0.051 4.308 4.320 0.066 0.000 0.210 282 K C 2.256 178.888 176.600 0.052 0.000 1.049 282 K CA 1.412 57.719 56.287 0.034 0.000 0.929 282 K CB -0.393 32.119 32.500 0.020 0.000 0.714 282 K HN 0.314 nan 8.250 nan 0.000 0.440 283 I N 0.800 121.412 120.570 0.069 0.000 2.399 283 I HA -0.241 3.968 4.170 0.066 0.000 0.254 283 I C 1.153 177.341 176.117 0.119 0.000 1.146 283 I CA 0.996 62.349 61.300 0.089 0.000 1.412 283 I CB -0.122 37.939 38.000 0.103 0.000 1.076 283 I HN 0.035 nan 8.210 nan 0.000 0.432 284 S N 0.396 116.175 115.700 0.131 0.000 2.859 284 S HA 0.441 4.951 4.470 0.066 0.000 0.245 284 S C 0.601 175.251 174.600 0.084 0.000 1.008 284 S CA 0.402 58.687 58.200 0.142 0.000 1.089 284 S CB -0.046 63.247 63.200 0.155 0.000 0.798 284 S HN 0.547 nan 8.310 nan 0.000 0.477 285 A N 1.631 124.490 122.820 0.065 0.000 1.568 285 A HA 0.346 4.705 4.320 0.066 0.000 0.147 285 A C 0.069 177.671 177.584 0.030 0.000 1.552 285 A CA -0.495 51.566 52.037 0.040 0.000 2.807 285 A CB 0.004 19.024 19.000 0.032 0.000 2.976 285 A HN 0.397 nan 8.150 nan 0.000 1.316 286 K N 0.000 120.415 120.400 0.025 0.000 2.780 286 K HA 0.000 4.360 4.320 0.066 0.000 0.191 286 K CA 0.000 56.298 56.287 0.018 0.000 0.838 286 K CB 0.000 32.508 32.500 0.013 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543