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 1y1r_1_F DATA FIRST_RESID 4003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEXXXXX XXXXXXSHAV KIVVEAARRL DATA SEQUENCE L 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 4003 K HA 0.000 nan 4.320 nan 0.000 0.191 4003 K C 0.000 176.614 176.600 0.023 0.000 0.988 4003 K CA 0.000 56.295 56.287 0.013 0.000 0.838 4003 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4004 S N 0.683 116.394 115.700 0.018 0.000 2.548 4004 S HA 0.374 4.844 4.470 0.000 0.000 0.278 4004 S C -1.130 173.498 174.600 0.047 0.000 1.150 4004 S CA -0.459 57.761 58.200 0.034 0.000 0.907 4004 S CB 1.585 64.803 63.200 0.031 0.000 1.108 4004 S HN 0.281 nan 8.310 nan 0.000 0.459 4005 D N 1.789 122.222 120.400 0.054 0.000 2.349 4005 D HA 0.125 4.765 4.640 0.000 0.000 0.224 4005 D C 0.872 177.234 176.300 0.102 0.000 1.029 4005 D CA 0.936 54.975 54.000 0.066 0.000 0.879 4005 D CB 0.478 41.303 40.800 0.043 0.000 0.906 4005 D HN 0.506 nan 8.370 nan 0.000 0.528 4006 V N -3.176 116.808 119.914 0.116 0.000 3.001 4006 V HA 0.394 4.514 4.120 0.000 0.000 0.314 4006 V C 1.188 177.463 176.094 0.302 0.000 1.099 4006 V CA -0.999 61.393 62.300 0.153 0.000 0.989 4006 V CB 1.316 33.166 31.823 0.044 0.000 1.040 4006 V HN -0.107 nan 8.190 nan 0.000 0.434 4007 F N -0.120 119.826 119.950 -0.008 0.000 2.134 4007 F HA -0.110 4.417 4.527 0.000 0.000 0.299 4007 F C 2.225 177.867 175.800 -0.263 0.000 1.097 4007 F CA 2.170 60.092 58.000 -0.129 0.000 1.264 4007 F CB -0.089 38.827 39.000 -0.139 0.000 1.001 4007 F HN 0.714 nan 8.300 nan 0.000 0.479 4008 H N -0.751 118.412 119.070 0.155 0.000 2.393 4008 H HA 0.137 4.694 4.556 0.000 0.000 0.301 4008 H C 2.093 177.480 175.328 0.098 0.000 1.019 4008 H CA 0.368 56.483 56.048 0.112 0.000 1.311 4008 H CB -0.574 29.256 29.762 0.115 0.000 1.475 4008 H HN -0.014 nan 8.280 nan 0.000 0.572 4009 L N 0.223 121.515 121.223 0.116 0.000 2.189 4009 L HA -0.068 4.272 4.340 0.000 0.000 0.214 4009 L C 1.307 178.345 176.870 0.280 0.000 1.097 4009 L CA 1.235 56.152 54.840 0.128 0.000 0.764 4009 L CB -0.869 41.188 42.059 -0.004 0.000 0.900 4009 L HN 0.639 nan 8.230 nan 0.000 0.436 4010 G N 0.752 109.656 108.800 0.172 0.000 2.225 4010 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 4010 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 4010 G C -0.152 174.846 174.900 0.162 0.000 1.060 4010 G CA 0.049 45.246 45.100 0.162 0.000 0.833 4010 G HN 0.261 nan 8.290 nan 0.000 0.498 4011 L N 0.083 121.367 121.223 0.101 0.000 2.341 4011 L HA 0.831 5.171 4.340 0.000 0.000 0.267 4011 L C 0.801 177.698 176.870 0.046 0.000 1.009 4011 L CA -0.561 54.319 54.840 0.067 0.000 0.819 4011 L CB 2.343 44.435 42.059 0.055 0.000 1.323 4011 L HN 0.355 nan 8.230 nan 0.000 0.425 4012 T N -2.960 111.613 114.554 0.032 0.000 2.940 4012 T HA 0.288 4.638 4.350 0.000 0.000 0.288 4012 T C 0.630 175.340 174.700 0.016 0.000 1.033 4012 T CA -0.812 61.302 62.100 0.024 0.000 1.033 4012 T CB 2.074 70.953 68.868 0.018 0.000 1.079 4012 T HN 0.646 nan 8.240 nan 0.000 0.496 4013 K N 0.706 121.114 120.400 0.013 0.000 2.147 4013 K HA -0.176 4.144 4.320 0.000 0.000 0.205 4013 K C 1.979 178.581 176.600 0.003 0.000 1.049 4013 K CA 1.586 57.878 56.287 0.008 0.000 0.936 4013 K CB -0.283 32.222 32.500 0.007 0.000 0.722 4013 K HN 0.661 nan 8.250 nan 0.000 0.446 4014 N N 1.057 119.759 118.700 0.003 0.000 2.289 4014 N HA -0.142 4.598 4.740 0.000 0.000 0.184 4014 N C 1.024 176.531 175.510 -0.004 0.000 1.016 4014 N CA 1.381 54.431 53.050 -0.001 0.000 0.872 4014 N CB -0.023 38.464 38.487 -0.001 0.000 0.973 4014 N HN 0.190 nan 8.380 nan 0.000 0.433 4015 D N -0.344 120.055 120.400 -0.002 0.000 2.178 4015 D HA -0.098 4.542 4.640 0.000 0.000 0.201 4015 D C 1.394 177.690 176.300 -0.008 0.000 0.980 4015 D CA 0.662 54.658 54.000 -0.007 0.000 0.842 4015 D CB -0.054 40.745 40.800 -0.001 0.000 0.948 4015 D HN 0.265 nan 8.370 nan 0.000 0.472 4016 L N 0.517 121.737 121.223 -0.005 0.000 2.478 4016 L HA 0.002 4.342 4.340 0.000 0.000 0.223 4016 L C 0.740 177.604 176.870 -0.010 0.000 1.140 4016 L CA 0.487 55.322 54.840 -0.008 0.000 0.842 4016 L CB -0.397 41.655 42.059 -0.012 0.000 0.953 4016 L HN -0.063 nan 8.230 nan 0.000 0.452 4017 Q N 0.137 119.931 119.800 -0.009 0.000 2.434 4017 Q HA -0.277 4.063 4.340 0.000 0.000 0.299 4017 Q C 1.320 177.314 176.000 -0.010 0.000 1.286 4017 Q CA 0.991 56.789 55.803 -0.009 0.000 0.872 4017 Q CB -2.094 26.640 28.738 -0.008 0.000 1.193 4017 Q HN 0.681 nan 8.270 nan 0.000 0.466 4018 G N -2.112 106.681 108.800 -0.013 0.000 2.176 4018 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 4018 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 4018 G C 0.361 175.246 174.900 -0.024 0.000 0.979 4018 G CA 0.355 45.446 45.100 -0.016 0.000 0.641 4018 G HN 1.276 nan 8.290 nan 0.000 0.530 4019 A N -0.220 122.583 122.820 -0.028 0.000 2.567 4019 A HA 0.512 4.832 4.320 0.000 0.000 0.240 4019 A C 1.054 178.599 177.584 -0.065 0.000 1.053 4019 A CA 1.518 53.529 52.037 -0.043 0.000 0.755 4019 A CB 0.167 19.143 19.000 -0.040 0.000 0.978 4019 A HN 0.600 nan 8.150 nan 0.000 0.507 4020 Q N 0.881 120.632 119.800 -0.082 0.000 2.164 4020 Q HA 0.350 4.690 4.340 0.000 0.000 0.226 4020 Q C -0.489 175.405 176.000 -0.176 0.000 0.813 4020 Q CA 0.001 55.739 55.803 -0.108 0.000 0.978 4020 Q CB 0.731 29.426 28.738 -0.071 0.000 1.149 4020 Q HN 0.746 nan 8.270 nan 0.000 0.489 4021 L N 0.401 121.520 121.223 -0.174 0.000 2.401 4021 L HA 0.839 5.179 4.340 0.000 0.000 0.266 4021 L C -1.855 174.882 176.870 -0.221 0.000 0.991 4021 L CA -0.682 54.026 54.840 -0.219 0.000 0.818 4021 L CB 1.838 43.820 42.059 -0.129 0.000 1.321 4021 L HN -0.088 nan 8.230 nan 0.000 0.413 4022 A N 5.479 128.116 122.820 -0.305 0.000 2.393 4022 A HA 0.702 5.022 4.320 0.000 0.000 0.306 4022 A C -1.070 176.472 177.584 -0.068 0.000 1.050 4022 A CA -0.532 51.397 52.037 -0.180 0.000 0.724 4022 A CB 1.180 20.052 19.000 -0.214 0.000 1.248 4022 A HN 0.657 nan 8.150 nan 0.000 0.424 4023 I N 2.633 123.199 120.570 -0.006 0.000 2.342 4023 I HA 0.372 4.542 4.170 0.000 0.000 0.291 4023 I C -0.179 175.977 176.117 0.065 0.000 1.010 4023 I CA -0.650 60.666 61.300 0.028 0.000 1.308 4023 I CB 1.676 39.685 38.000 0.014 0.000 1.400 4023 I HN 0.459 nan 8.210 nan 0.000 0.488 4024 V N 5.757 125.726 119.914 0.092 0.000 2.289 4024 V HA 0.505 4.625 4.120 0.000 0.000 0.272 4024 V C -2.502 173.638 176.094 0.077 0.000 1.026 4024 V CA -1.845 60.520 62.300 0.109 0.000 0.807 4024 V CB 0.454 32.375 31.823 0.164 0.000 1.044 4024 V HN 0.475 nan 8.190 nan 0.000 0.443 4025 P HA 0.331 nan 4.420 nan 0.000 0.276 4025 P C 0.880 178.206 177.300 0.044 0.000 1.261 4025 P CA 0.214 63.337 63.100 0.037 0.000 0.800 4025 P CB 1.944 33.654 31.700 0.016 0.000 1.066 4026 G N -0.433 108.383 108.800 0.027 0.000 2.459 4026 G HA2 -0.058 3.903 3.960 0.000 0.000 0.213 4026 G HA3 -0.058 3.903 3.960 0.000 0.000 0.213 4026 G C 0.284 175.188 174.900 0.006 0.000 1.155 4026 G CA 0.383 45.495 45.100 0.021 0.000 0.811 4026 G HN 0.502 nan 8.290 nan 0.000 0.534 4027 D N 0.781 121.179 120.400 -0.004 0.000 2.316 4027 D HA 0.227 4.867 4.640 0.000 0.000 0.245 4027 D C -1.052 175.244 176.300 -0.007 0.000 1.171 4027 D CA -2.483 51.508 54.000 -0.017 0.000 0.856 4027 D CB 2.080 42.865 40.800 -0.025 0.000 1.090 4027 D HN 0.029 nan 8.370 nan 0.000 0.476 4028 P HA -0.145 nan 4.420 nan 0.000 0.223 4028 P C 0.459 177.761 177.300 0.005 0.000 1.144 4028 P CA 0.962 64.075 63.100 0.021 0.000 0.783 4028 P CB 0.399 32.110 31.700 0.018 0.000 0.771 4029 E N -0.340 119.850 120.200 -0.018 0.000 2.427 4029 E HA -0.018 4.332 4.350 0.000 0.000 0.196 4029 E C 1.986 178.546 176.600 -0.067 0.000 1.028 4029 E CA 0.277 56.656 56.400 -0.035 0.000 0.864 4029 E CB -0.125 29.556 29.700 -0.032 0.000 0.813 4029 E HN 0.322 nan 8.360 nan 0.000 0.514 4030 R N 0.169 120.630 120.500 -0.064 0.000 2.290 4030 R HA 0.078 4.418 4.340 0.000 0.000 0.197 4030 R C 2.040 178.263 176.300 -0.127 0.000 0.913 4030 R CA 0.084 56.132 56.100 -0.086 0.000 1.040 4030 R CB 0.321 30.588 30.300 -0.055 0.000 0.992 4030 R HN 0.028 nan 8.270 nan 0.000 0.500 4031 V N 1.670 121.510 119.914 -0.124 0.000 2.255 4031 V HA -0.300 3.820 4.120 0.000 0.000 0.247 4031 V C 2.416 178.239 176.094 -0.451 0.000 1.051 4031 V CA 2.201 64.402 62.300 -0.165 0.000 1.018 4031 V CB -0.469 31.338 31.823 -0.026 0.000 0.641 4031 V HN 0.396 nan 8.190 nan 0.000 0.445 4032 E N 0.308 120.082 120.200 -0.711 0.000 2.085 4032 E HA -0.289 4.061 4.350 0.000 0.000 0.194 4032 E C 2.235 178.433 176.600 -0.670 0.000 0.994 4032 E CA 1.659 57.336 56.400 -1.206 0.000 0.801 4032 E CB -0.079 29.061 29.700 -0.933 0.000 0.743 4032 E HN 0.611 nan 8.360 nan 0.000 0.453 4033 K N 0.219 120.391 120.400 -0.380 0.000 2.057 4033 K HA -0.120 4.200 4.320 0.000 0.000 0.207 4033 K C 2.199 178.684 176.600 -0.191 0.000 1.049 4033 K CA 1.620 57.766 56.287 -0.235 0.000 0.931 4033 K CB -0.127 32.280 32.500 -0.154 0.000 0.714 4033 K HN 0.247 nan 8.250 nan 0.000 0.440 4034 I N 0.757 121.219 120.570 -0.181 0.000 2.252 4034 I HA -0.227 3.944 4.170 0.000 0.000 0.245 4034 I C 2.478 178.527 176.117 -0.113 0.000 1.102 4034 I CA 0.971 62.202 61.300 -0.115 0.000 1.385 4034 I CB -0.399 37.554 38.000 -0.080 0.000 1.064 4034 I HN 0.142 nan 8.210 nan 0.000 0.414 4035 A N 0.918 123.635 122.820 -0.172 0.000 1.972 4035 A HA -0.130 4.190 4.320 0.000 0.000 0.219 4035 A C 2.494 180.028 177.584 -0.083 0.000 1.169 4035 A CA 1.660 53.639 52.037 -0.098 0.000 0.635 4035 A CB -0.736 18.210 19.000 -0.089 0.000 0.810 4035 A HN 0.430 nan 8.150 nan 0.000 0.446 4036 A N -0.480 122.239 122.820 -0.168 0.000 2.125 4036 A HA 0.040 4.360 4.320 0.000 0.000 0.219 4036 A C 1.837 179.390 177.584 -0.051 0.000 1.156 4036 A CA 1.173 53.147 52.037 -0.105 0.000 0.671 4036 A CB -0.523 18.390 19.000 -0.144 0.000 0.794 4036 A HN 0.491 nan 8.150 nan 0.000 0.459 4037 L N -1.386 119.807 121.223 -0.051 0.000 2.599 4037 L HA 0.161 4.501 4.340 0.000 0.000 0.230 4037 L C 0.852 177.715 176.870 -0.012 0.000 1.141 4037 L CA -0.011 54.812 54.840 -0.029 0.000 0.877 4037 L CB -0.310 41.730 42.059 -0.031 0.000 1.009 4037 L HN 0.434 nan 8.230 nan 0.000 0.447 4038 M N -1.720 117.879 119.600 -0.002 0.000 2.821 4038 M HA 0.353 4.833 4.480 0.000 0.000 0.294 4038 M C -0.930 175.384 176.300 0.024 0.000 1.195 4038 M CA -0.896 54.410 55.300 0.011 0.000 0.784 4038 M CB 1.523 34.132 32.600 0.016 0.000 1.755 4038 M HN -0.201 nan 8.290 nan 0.000 0.477 4039 D N 0.983 121.399 120.400 0.026 0.000 2.253 4039 D HA 0.224 4.864 4.640 0.000 0.000 0.249 4039 D C -0.500 175.828 176.300 0.047 0.000 1.049 4039 D CA -0.095 53.924 54.000 0.031 0.000 0.929 4039 D CB 0.899 41.712 40.800 0.021 0.000 1.176 4039 D HN 0.447 nan 8.370 nan 0.000 0.437 4040 K N -0.324 120.106 120.400 0.050 0.000 3.148 4040 K HA -0.127 4.193 4.320 0.000 0.000 0.267 4040 K C -2.303 174.353 176.600 0.092 0.000 0.996 4040 K CA 0.123 56.444 56.287 0.057 0.000 0.737 4040 K CB -1.283 31.238 32.500 0.036 0.000 1.308 4040 K HN 0.395 nan 8.250 nan 0.000 0.470 4041 P HA 0.116 nan 4.420 nan 0.000 0.276 4041 P C -0.362 177.107 177.300 0.281 0.000 1.253 4041 P CA -0.008 63.263 63.100 0.284 0.000 0.766 4041 P CB 1.207 33.102 31.700 0.326 0.000 0.845 4042 V N 4.486 124.479 119.914 0.132 0.000 2.531 4042 V HA 0.278 4.398 4.120 0.000 0.000 0.301 4042 V C 0.542 176.242 176.094 -0.656 0.000 1.034 4042 V CA -0.940 61.231 62.300 -0.215 0.000 0.865 4042 V CB 2.011 33.755 31.823 -0.131 0.000 0.995 4042 V HN 0.496 nan 8.190 nan 0.000 0.424 4043 K N 3.478 123.062 120.400 -1.360 0.000 2.412 4043 K HA 0.359 4.679 4.320 0.000 0.000 0.281 4043 K C 0.115 176.298 176.600 -0.695 0.000 1.027 4043 K CA -0.120 55.158 56.287 -1.682 0.000 0.989 4043 K CB 0.713 32.347 32.500 -1.443 0.000 0.935 4043 K HN 0.642 nan 8.250 nan 0.000 0.475 4044 L N 2.512 123.450 121.223 -0.475 0.000 2.379 4044 L HA 0.341 4.681 4.340 0.000 0.000 0.190 4044 L C 0.559 177.343 176.870 -0.144 0.000 1.111 4044 L CA 0.214 54.927 54.840 -0.212 0.000 0.820 4044 L CB 0.218 42.220 42.059 -0.095 0.000 1.046 4044 L HN 0.765 nan 8.230 nan 0.000 0.485 4045 A N -1.203 121.551 122.820 -0.110 0.000 2.581 4045 A HA 0.664 4.984 4.320 0.000 0.000 0.290 4045 A C -1.170 176.334 177.584 -0.133 0.000 1.119 4045 A CA -0.266 51.703 52.037 -0.114 0.000 0.670 4045 A CB 1.813 20.814 19.000 0.002 0.000 1.280 4045 A HN -0.098 nan 8.150 nan 0.000 0.425 4046 S N 0.388 115.873 115.700 -0.359 0.000 2.536 4046 S HA 0.568 5.038 4.470 0.000 0.000 0.246 4046 S C -1.927 172.378 174.600 -0.491 0.000 1.077 4046 S CA -0.485 57.565 58.200 -0.251 0.000 1.091 4046 S CB 0.110 63.240 63.200 -0.116 0.000 1.148 4046 S HN 0.727 nan 8.310 nan 0.000 0.447 4047 H N 3.444 122.606 119.070 0.154 0.000 2.782 4047 H HA 0.572 5.128 4.556 0.000 0.000 0.347 4047 H C 0.576 176.000 175.328 0.160 0.000 1.038 4047 H CA -0.351 55.791 56.048 0.156 0.000 1.255 4047 H CB 1.538 31.415 29.762 0.192 0.000 1.623 4047 H HN 0.770 nan 8.280 nan 0.000 0.525 4048 R N 0.535 121.138 120.500 0.172 0.000 3.878 4048 R HA -0.267 4.073 4.340 0.000 0.000 0.446 4048 R C 0.585 176.823 176.300 -0.103 0.000 0.241 4048 R CA 1.449 57.558 56.100 0.016 0.000 1.411 4048 R CB -0.631 29.665 30.300 -0.006 0.000 1.019 4048 R HN 0.695 nan 8.270 nan 0.000 0.555 4049 E N 0.512 120.499 120.200 -0.355 0.000 2.403 4049 E HA 0.101 4.451 4.350 0.000 0.000 0.187 4049 E C -0.578 175.842 176.600 -0.300 0.000 1.073 4049 E CA -0.103 56.103 56.400 -0.324 0.000 0.888 4049 E CB 0.043 29.528 29.700 -0.359 0.000 1.035 4049 E HN 0.198 nan 8.360 nan 0.000 0.471 4050 F N 0.495 120.495 119.950 0.083 0.000 2.318 4050 F HA 0.239 4.766 4.527 0.000 0.000 0.356 4050 F C 0.083 175.934 175.800 0.086 0.000 1.109 4050 F CA -0.709 57.347 58.000 0.093 0.000 1.234 4050 F CB 1.235 40.312 39.000 0.128 0.000 1.545 4050 F HN -0.240 nan 8.300 nan 0.000 0.534 4051 T N 1.620 116.313 114.554 0.231 0.000 2.767 4051 T HA 0.420 4.770 4.350 0.000 0.000 0.284 4051 T C -0.142 174.703 174.700 0.242 0.000 0.973 4051 T CA -0.651 61.565 62.100 0.194 0.000 0.996 4051 T CB 1.095 70.063 68.868 0.168 0.000 0.927 4051 T HN 0.481 nan 8.240 nan 0.000 0.456 4052 S N 2.289 118.130 115.700 0.235 0.000 2.526 4052 S HA 0.788 5.258 4.470 0.000 0.000 0.293 4052 S C -1.612 173.154 174.600 0.277 0.000 1.092 4052 S CA -1.013 57.333 58.200 0.244 0.000 0.980 4052 S CB 1.331 64.621 63.200 0.152 0.000 1.048 4052 S HN 0.653 nan 8.310 nan 0.000 0.483 4053 W N 0.994 122.307 121.300 0.021 0.000 2.882 4053 W HA 0.671 5.331 4.660 0.000 0.000 0.345 4053 W C 0.150 176.672 176.519 0.006 0.000 1.125 4053 W CA -0.807 56.545 57.345 0.011 0.000 1.167 4053 W CB 1.925 31.390 29.460 0.007 0.000 1.431 4053 W HN 0.786 nan 8.180 nan 0.000 0.543 4054 R N 1.537 122.139 120.500 0.169 0.000 2.664 4054 R HA 0.905 5.245 4.340 0.000 0.000 0.286 4054 R C -0.831 175.552 176.300 0.139 0.000 0.967 4054 R CA -0.438 55.725 56.100 0.105 0.000 0.933 4054 R CB 1.600 31.918 30.300 0.029 0.000 1.146 4054 R HN 0.620 nan 8.270 nan 0.000 0.468 4055 A N 2.112 124.990 122.820 0.097 0.000 2.583 4055 A HA 0.456 4.776 4.320 0.000 0.000 0.289 4055 A C -1.655 175.957 177.584 0.046 0.000 1.151 4055 A CA -0.711 51.379 52.037 0.088 0.000 0.695 4055 A CB 1.869 20.926 19.000 0.094 0.000 1.290 4055 A HN 0.739 nan 8.150 nan 0.000 0.419 4056 E N -0.371 119.852 120.200 0.037 0.000 2.222 4056 E HA 0.620 4.970 4.350 0.000 0.000 0.267 4056 E C -2.214 174.394 176.600 0.014 0.000 0.884 4056 E CA -0.589 55.824 56.400 0.020 0.000 0.764 4056 E CB 1.772 31.483 29.700 0.018 0.000 1.169 4056 E HN 0.479 nan 8.360 nan 0.000 0.413 4057 L N 4.342 125.568 121.223 0.005 0.000 2.441 4057 L HA 0.325 4.665 4.340 0.000 0.000 0.270 4057 L C -1.260 175.608 176.870 -0.003 0.000 0.973 4057 L CA -0.061 54.779 54.840 0.000 0.000 0.842 4057 L CB 1.523 43.579 42.059 -0.004 0.000 1.239 4057 L HN 0.666 nan 8.230 nan 0.000 0.406 4058 D N 4.082 124.481 120.400 -0.002 0.000 2.772 4058 D HA -0.186 4.454 4.640 0.000 0.000 0.233 4058 D C 1.120 177.418 176.300 -0.003 0.000 1.143 4058 D CA 1.637 55.635 54.000 -0.004 0.000 0.700 4058 D CB -1.164 39.632 40.800 -0.007 0.000 1.076 4058 D HN 1.201 nan 8.370 nan 0.000 0.430 4059 G N -0.796 108.003 108.800 -0.001 0.000 2.148 4059 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 4059 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 4059 G C 0.205 175.103 174.900 -0.002 0.000 0.981 4059 G CA 0.765 45.865 45.100 -0.001 0.000 0.670 4059 G HN 0.499 nan 8.290 nan 0.000 0.528 4060 K N 0.193 120.591 120.400 -0.004 0.000 2.259 4060 K HA 0.719 5.039 4.320 0.000 0.000 0.252 4060 K C 0.398 176.994 176.600 -0.007 0.000 0.936 4060 K CA -0.225 56.057 56.287 -0.008 0.000 0.810 4060 K CB 2.047 34.539 32.500 -0.013 0.000 1.143 4060 K HN 0.479 nan 8.250 nan 0.000 0.427 4061 A N 2.200 125.015 122.820 -0.008 0.000 2.477 4061 A HA 0.355 4.675 4.320 0.000 0.000 0.246 4061 A C -0.272 177.304 177.584 -0.013 0.000 1.078 4061 A CA -0.130 51.903 52.037 -0.006 0.000 0.770 4061 A CB 0.242 19.237 19.000 -0.008 0.000 1.011 4061 A HN 0.410 nan 8.150 nan 0.000 0.494 4062 V N 3.909 123.821 119.914 -0.003 0.000 2.876 4062 V HA 0.418 4.538 4.120 0.000 0.000 0.312 4062 V C -0.525 175.574 176.094 0.008 0.000 1.085 4062 V CA -0.664 61.629 62.300 -0.011 0.000 0.945 4062 V CB 1.948 33.766 31.823 -0.007 0.000 1.017 4062 V HN 0.761 nan 8.190 nan 0.000 0.428 4063 I N 3.422 123.987 120.570 -0.007 0.000 2.493 4063 I HA 0.560 4.730 4.170 0.000 0.000 0.298 4063 I C -0.460 175.683 176.117 0.043 0.000 0.998 4063 I CA -0.642 60.673 61.300 0.024 0.000 1.137 4063 I CB 2.026 40.025 38.000 -0.001 0.000 1.310 4063 I HN 0.259 nan 8.210 nan 0.000 0.445 4064 V N 4.957 124.928 119.914 0.095 0.000 2.443 4064 V HA 0.378 4.498 4.120 0.000 0.000 0.293 4064 V C -0.565 175.610 176.094 0.135 0.000 1.021 4064 V CA -0.476 61.881 62.300 0.095 0.000 0.848 4064 V CB 2.018 33.890 31.823 0.083 0.000 0.998 4064 V HN 0.891 nan 8.190 nan 0.000 0.424 4065 C N 5.269 124.643 119.300 0.124 0.000 2.481 4065 C HA 0.700 5.160 4.460 0.000 0.000 0.324 4065 C C 0.621 175.710 174.990 0.166 0.000 1.170 4065 C CA -0.444 58.668 59.018 0.158 0.000 1.361 4065 C CB 1.057 28.885 27.740 0.148 0.000 1.977 4065 C HN 1.023 nan 8.230 nan 0.000 0.459 4066 S N 3.406 119.215 115.700 0.182 0.000 2.576 4066 S HA 0.326 4.796 4.470 0.000 0.000 0.276 4066 S C 0.945 175.701 174.600 0.260 0.000 1.339 4066 S CA 0.431 58.728 58.200 0.161 0.000 1.039 4066 S CB 1.248 64.514 63.200 0.110 0.000 0.902 4066 S HN 1.043 nan 8.310 nan 0.000 0.516 4067 T N -1.435 113.232 114.554 0.189 0.000 2.990 4067 T HA 0.533 4.883 4.350 0.000 0.000 0.250 4067 T C 1.162 175.936 174.700 0.122 0.000 1.041 4067 T CA 0.360 62.608 62.100 0.246 0.000 1.010 4067 T CB -0.810 68.143 68.868 0.142 0.000 1.003 4067 T HN 1.965 nan 8.240 nan 0.000 0.499 4068 G N 1.458 110.258 108.800 -0.000 0.000 2.760 4068 G HA2 -0.095 3.865 3.960 0.000 0.000 0.246 4068 G HA3 -0.095 3.865 3.960 0.000 0.000 0.246 4068 G C -0.696 174.183 174.900 -0.036 0.000 1.359 4068 G CA -0.515 44.529 45.100 -0.092 0.000 0.861 4068 G HN 0.629 nan 8.290 nan 0.000 0.541 4069 I N 2.083 122.622 120.570 -0.050 0.000 2.342 4069 I HA 0.555 4.725 4.170 0.000 0.000 0.291 4069 I C 1.025 177.134 176.117 -0.013 0.000 1.010 4069 I CA 0.849 62.134 61.300 -0.026 0.000 1.308 4069 I CB 0.806 38.784 38.000 -0.038 0.000 1.400 4069 I HN 2.028 nan 8.210 nan 0.000 0.488 4070 G N 3.837 112.637 108.800 0.001 0.000 2.675 4070 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 4070 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 4070 G C 0.547 175.450 174.900 0.005 0.000 1.215 4070 G CA -0.472 44.630 45.100 0.003 0.000 0.777 4070 G HN 0.933 nan 8.290 nan 0.000 0.638 4071 G N 0.623 109.423 108.800 -0.001 0.000 2.442 4071 G HA2 0.040 4.000 3.960 0.000 0.000 0.219 4071 G HA3 0.040 4.000 3.960 0.000 0.000 0.219 4071 G C 0.128 175.029 174.900 0.002 0.000 1.141 4071 G CA 2.098 47.194 45.100 -0.006 0.000 0.763 4071 G HN 0.682 nan 8.290 nan 0.000 0.554 4072 P HA -0.110 nan 4.420 nan 0.000 0.214 4072 P C 2.338 179.662 177.300 0.039 0.000 1.163 4072 P CA 1.880 64.980 63.100 -0.000 0.000 0.883 4072 P CB -0.109 31.586 31.700 -0.009 0.000 0.788 4073 S N -1.758 113.977 115.700 0.058 0.000 2.368 4073 S HA -0.140 4.330 4.470 0.000 0.000 0.225 4073 S C 1.937 176.669 174.600 0.219 0.000 1.030 4073 S CA 2.033 60.321 58.200 0.148 0.000 0.999 4073 S CB -1.346 61.874 63.200 0.032 0.000 0.844 4073 S HN 0.134 nan 8.310 nan 0.000 0.459 4074 T N 1.855 116.472 114.554 0.105 0.000 2.720 4074 T HA -0.119 4.231 4.350 0.000 0.000 0.268 4074 T C 2.215 176.902 174.700 -0.022 0.000 1.037 4074 T CA 1.747 63.881 62.100 0.056 0.000 1.144 4074 T CB -0.657 68.210 68.868 -0.002 0.000 0.864 4074 T HN 0.729 nan 8.240 nan 0.000 0.444 4075 S N 1.444 117.132 115.700 -0.021 0.000 2.383 4075 S HA -0.076 4.394 4.470 0.000 0.000 0.229 4075 S C 2.064 176.632 174.600 -0.054 0.000 1.030 4075 S CA 0.965 59.145 58.200 -0.032 0.000 1.002 4075 S CB -0.797 62.480 63.200 0.127 0.000 0.829 4075 S HN 0.517 nan 8.310 nan 0.000 0.467 4076 I N 2.096 122.626 120.570 -0.066 0.000 2.233 4076 I HA -0.086 4.085 4.170 0.000 0.000 0.243 4076 I C 3.123 179.060 176.117 -0.299 0.000 1.093 4076 I CA 1.024 62.205 61.300 -0.198 0.000 1.380 4076 I CB -0.764 37.062 38.000 -0.290 0.000 1.067 4076 I HN 0.424 nan 8.210 nan 0.000 0.413 4077 A N 0.659 123.297 122.820 -0.304 0.000 1.865 4077 A HA -0.168 4.153 4.320 0.000 0.000 0.217 4077 A C 2.433 179.933 177.584 -0.140 0.000 1.191 4077 A CA 1.912 53.761 52.037 -0.314 0.000 0.623 4077 A CB -1.047 17.905 19.000 -0.081 0.000 0.826 4077 A HN 0.228 nan 8.150 nan 0.000 0.444 4078 V N 0.217 120.026 119.914 -0.175 0.000 2.295 4078 V HA -0.270 3.850 4.120 0.000 0.000 0.246 4078 V C 2.654 178.623 176.094 -0.208 0.000 1.049 4078 V CA 2.558 64.653 62.300 -0.341 0.000 1.024 4078 V CB -0.815 30.625 31.823 -0.638 0.000 0.648 4078 V HN 0.771 nan 8.190 nan 0.000 0.447 4079 E N 0.908 121.004 120.200 -0.173 0.000 2.038 4079 E HA -0.252 4.098 4.350 0.000 0.000 0.195 4079 E C 2.096 178.654 176.600 -0.069 0.000 1.000 4079 E CA 2.079 58.419 56.400 -0.099 0.000 0.803 4079 E CB -0.366 29.294 29.700 -0.068 0.000 0.750 4079 E HN 0.677 nan 8.360 nan 0.000 0.448 4080 E N -0.122 120.016 120.200 -0.102 0.000 2.150 4080 E HA -0.124 4.226 4.350 0.000 0.000 0.193 4080 E C 2.274 178.863 176.600 -0.017 0.000 0.985 4080 E CA 0.921 57.268 56.400 -0.088 0.000 0.814 4080 E CB -0.132 29.494 29.700 -0.125 0.000 0.752 4080 E HN 0.319 nan 8.360 nan 0.000 0.466 4081 L N 0.463 121.711 121.223 0.041 0.000 2.093 4081 L HA -0.134 4.206 4.340 0.000 0.000 0.208 4081 L C 2.535 179.491 176.870 0.144 0.000 1.085 4081 L CA 0.815 55.725 54.840 0.117 0.000 0.755 4081 L CB -0.343 41.874 42.059 0.265 0.000 0.904 4081 L HN 0.143 nan 8.230 nan 0.000 0.435 4082 A N -0.649 122.298 122.820 0.212 0.000 1.930 4082 A HA -0.230 4.090 4.320 0.000 0.000 0.217 4082 A C 2.177 179.801 177.584 0.067 0.000 1.175 4082 A CA 1.287 53.434 52.037 0.182 0.000 0.627 4082 A CB -0.382 18.711 19.000 0.155 0.000 0.815 4082 A HN 0.447 nan 8.150 nan 0.000 0.443 4083 Q N -0.668 119.149 119.800 0.028 0.000 2.226 4083 Q HA -0.016 4.324 4.340 0.000 0.000 0.204 4083 Q C 1.450 177.454 176.000 0.006 0.000 0.975 4083 Q CA 1.028 56.831 55.803 -0.000 0.000 0.866 4083 Q CB -0.206 28.509 28.738 -0.038 0.000 0.915 4083 Q HN 0.672 nan 8.270 nan 0.000 0.440 4084 L N -1.420 119.811 121.223 0.012 0.000 2.592 4084 L HA 0.175 4.515 4.340 0.000 0.000 0.227 4084 L C 1.139 178.010 176.870 0.001 0.000 1.127 4084 L CA 0.461 55.305 54.840 0.007 0.000 0.884 4084 L CB 0.340 42.404 42.059 0.008 0.000 1.065 4084 L HN 0.394 nan 8.230 nan 0.000 0.457 4085 G N -0.336 108.467 108.800 0.004 0.000 2.231 4085 G HA2 -0.189 3.771 3.960 0.000 0.000 0.206 4085 G HA3 -0.189 3.771 3.960 0.000 0.000 0.206 4085 G C 0.278 175.154 174.900 -0.040 0.000 0.996 4085 G CA -0.670 44.423 45.100 -0.011 0.000 0.645 4085 G HN 0.056 nan 8.290 nan 0.000 0.498 4086 I N 1.399 121.928 120.570 -0.070 0.000 2.618 4086 I HA 0.274 4.444 4.170 0.000 0.000 0.284 4086 I C 1.346 177.357 176.117 -0.177 0.000 1.146 4086 I CA 0.369 61.532 61.300 -0.228 0.000 1.425 4086 I CB 0.951 38.674 38.000 -0.462 0.000 1.383 4086 I HN 0.110 nan 8.210 nan 0.000 0.562 4087 R N 3.037 123.415 120.500 -0.203 0.000 2.419 4087 R HA 0.194 4.534 4.340 0.000 0.000 0.235 4087 R C -0.201 176.074 176.300 -0.042 0.000 0.899 4087 R CA 0.234 56.310 56.100 -0.041 0.000 1.048 4087 R CB 0.544 30.835 30.300 -0.015 0.000 1.182 4087 R HN 0.542 nan 8.270 nan 0.000 0.544 4088 T N 1.270 115.665 114.554 -0.265 0.000 2.879 4088 T HA 0.569 4.919 4.350 0.000 0.000 0.290 4088 T C -1.028 173.446 174.700 -0.377 0.000 0.993 4088 T CA -0.321 61.688 62.100 -0.150 0.000 0.975 4088 T CB 1.252 70.064 68.868 -0.093 0.000 0.981 4088 T HN -0.176 nan 8.240 nan 0.000 0.439 4089 F N 2.600 122.539 119.950 -0.018 0.000 2.493 4089 F HA 0.577 5.105 4.527 0.000 0.000 0.329 4089 F C -0.220 175.570 175.800 -0.016 0.000 1.126 4089 F CA -1.147 56.842 58.000 -0.018 0.000 0.937 4089 F CB 1.302 40.285 39.000 -0.029 0.000 1.146 4089 F HN 0.226 nan 8.300 nan 0.000 0.442 4090 L N 4.330 125.627 121.223 0.123 0.000 2.316 4090 L HA 0.534 4.874 4.340 0.000 0.000 0.280 4090 L C -0.058 176.857 176.870 0.076 0.000 1.006 4090 L CA -0.657 54.227 54.840 0.072 0.000 0.836 4090 L CB 1.751 43.825 42.059 0.025 0.000 1.221 4090 L HN 0.611 nan 8.230 nan 0.000 0.418 4091 R N 4.109 124.649 120.500 0.065 0.000 2.404 4091 R HA 0.555 4.895 4.340 0.000 0.000 0.291 4091 R C -1.072 175.248 176.300 0.032 0.000 1.025 4091 R CA -0.516 55.615 56.100 0.052 0.000 0.991 4091 R CB 1.466 31.789 30.300 0.040 0.000 1.053 4091 R HN 0.491 nan 8.270 nan 0.000 0.479 4092 I N 3.602 124.189 120.570 0.028 0.000 2.466 4092 I HA 0.606 4.776 4.170 0.000 0.000 0.289 4092 I C -0.892 175.235 176.117 0.017 0.000 1.026 4092 I CA -0.097 61.214 61.300 0.018 0.000 1.078 4092 I CB 1.444 39.451 38.000 0.013 0.000 1.249 4092 I HN 0.877 nan 8.210 nan 0.000 0.429 4093 G N 4.672 113.480 108.800 0.015 0.000 2.788 4093 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 4093 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 4093 G C -0.997 173.911 174.900 0.014 0.000 1.392 4093 G CA -0.312 44.797 45.100 0.014 0.000 0.810 4093 G HN 0.644 nan 8.290 nan 0.000 0.508 4094 T N -2.748 111.816 114.554 0.017 0.000 2.945 4094 T HA 0.772 5.122 4.350 0.000 0.000 0.286 4094 T C -0.236 174.481 174.700 0.028 0.000 1.025 4094 T CA -0.467 61.645 62.100 0.019 0.000 1.039 4094 T CB 2.050 70.931 68.868 0.020 0.000 1.068 4094 T HN 1.038 nan 8.240 nan 0.000 0.497 4095 T N -0.680 113.890 114.554 0.027 0.000 2.786 4095 T HA 0.622 4.972 4.350 0.000 0.000 0.316 4095 T C -0.875 173.838 174.700 0.022 0.000 1.503 4095 T CA -0.396 61.721 62.100 0.027 0.000 1.019 4095 T CB 1.267 70.147 68.868 0.019 0.000 1.415 4095 T HN 1.189 nan 8.240 nan 0.000 0.496 4096 G N 1.483 110.298 108.800 0.024 0.000 2.437 4096 G HA2 0.665 4.625 3.960 0.000 0.000 0.315 4096 G HA3 0.665 4.625 3.960 0.000 0.000 0.315 4096 G C -0.018 174.890 174.900 0.015 0.000 1.210 4096 G CA -0.124 44.988 45.100 0.019 0.000 0.943 4096 G HN 0.971 nan 8.290 nan 0.000 0.471 4097 A N 2.260 125.068 122.820 -0.019 0.000 2.371 4097 A HA 0.571 4.891 4.320 0.000 0.000 0.257 4097 A C 1.051 178.600 177.584 -0.057 0.000 1.089 4097 A CA -0.424 51.573 52.037 -0.067 0.000 0.794 4097 A CB 0.280 19.217 19.000 -0.104 0.000 1.029 4097 A HN 1.320 nan 8.150 nan 0.000 0.488 4098 I N -2.276 118.237 120.570 -0.096 0.000 4.147 4098 I HA 0.273 4.443 4.170 0.000 0.000 0.329 4098 I C -0.333 175.745 176.117 -0.065 0.000 1.424 4098 I CA -0.285 60.977 61.300 -0.063 0.000 1.127 4098 I CB 0.275 38.213 38.000 -0.103 0.000 1.128 4098 I HN 0.314 nan 8.210 nan 0.000 0.417 4099 Q N 2.926 122.650 119.800 -0.127 0.000 2.307 4099 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 4099 Q C -1.862 174.042 176.000 -0.159 0.000 0.961 4099 Q CA -2.074 53.649 55.803 -0.133 0.000 0.882 4099 Q CB 2.172 30.748 28.738 -0.269 0.000 1.264 4099 Q HN 0.053 nan 8.270 nan 0.000 0.446 4100 P HA -0.191 nan 4.420 nan 0.000 0.219 4100 P C 0.821 178.113 177.300 -0.014 0.000 1.146 4100 P CA 1.509 64.604 63.100 -0.009 0.000 0.808 4100 P CB 0.113 31.837 31.700 0.041 0.000 0.779 4101 H N -1.026 118.011 119.070 -0.054 0.000 2.555 4101 H HA 0.176 4.732 4.556 0.000 0.000 0.269 4101 H C 0.721 175.998 175.328 -0.085 0.000 0.988 4101 H CA -0.161 55.858 56.048 -0.049 0.000 1.178 4101 H CB -0.754 28.983 29.762 -0.041 0.000 1.373 4101 H HN 0.145 nan 8.280 nan 0.000 0.588 4102 I N 3.179 123.392 120.570 -0.595 0.000 2.342 4102 I HA 0.063 4.233 4.170 0.000 0.000 0.291 4102 I C -0.160 175.867 176.117 -0.150 0.000 1.010 4102 I CA -0.441 60.575 61.300 -0.474 0.000 1.308 4102 I CB 0.827 38.474 38.000 -0.589 0.000 1.400 4102 I HN 0.091 nan 8.210 nan 0.000 0.488 4103 N N 5.123 123.817 118.700 -0.010 0.000 2.472 4103 N HA 0.344 5.084 4.740 0.000 0.000 0.289 4103 N C -0.477 175.045 175.510 0.020 0.000 1.156 4103 N CA -0.604 52.455 53.050 0.015 0.000 0.940 4103 N CB 1.987 40.503 38.487 0.048 0.000 1.200 4103 N HN 0.169 nan 8.380 nan 0.000 0.511 4104 V N 0.645 120.565 119.914 0.011 0.000 2.673 4104 V HA 0.249 4.369 4.120 0.000 0.000 0.303 4104 V C 1.498 177.601 176.094 0.016 0.000 1.046 4104 V CA 1.281 63.586 62.300 0.009 0.000 1.126 4104 V CB 0.321 32.146 31.823 0.004 0.000 0.934 4104 V HN 1.053 nan 8.190 nan 0.000 0.487 4105 G N 3.512 112.319 108.800 0.011 0.000 2.195 4105 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 4105 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 4105 G C -0.078 174.852 174.900 0.051 0.000 0.984 4105 G CA 0.052 45.156 45.100 0.005 0.000 0.633 4105 G HN 0.676 nan 8.290 nan 0.000 0.525 4106 D N 0.032 120.474 120.400 0.070 0.000 2.339 4106 D HA 0.535 5.175 4.640 0.000 0.000 0.245 4106 D C 0.453 176.809 176.300 0.093 0.000 1.115 4106 D CA -0.094 53.967 54.000 0.103 0.000 0.917 4106 D CB 1.806 42.717 40.800 0.186 0.000 1.192 4106 D HN 0.150 nan 8.370 nan 0.000 0.428 4107 V N 2.328 122.287 119.914 0.074 0.000 2.435 4107 V HA 0.364 4.484 4.120 0.000 0.000 0.290 4107 V C -0.019 176.110 176.094 0.059 0.000 1.030 4107 V CA -0.683 61.651 62.300 0.057 0.000 0.881 4107 V CB 1.222 33.068 31.823 0.038 0.000 0.983 4107 V HN 0.280 nan 8.190 nan 0.000 0.445 4108 L N 5.352 126.609 121.223 0.058 0.000 2.333 4108 L HA 0.646 4.986 4.340 0.000 0.000 0.280 4108 L C -0.750 176.139 176.870 0.031 0.000 1.004 4108 L CA -0.799 54.079 54.840 0.063 0.000 0.820 4108 L CB 2.001 44.090 42.059 0.052 0.000 1.247 4108 L HN 0.315 nan 8.230 nan 0.000 0.416 4109 V N 1.657 121.588 119.914 0.028 0.000 2.384 4109 V HA 0.323 4.443 4.120 0.000 0.000 0.287 4109 V C 0.200 176.300 176.094 0.010 0.000 1.020 4109 V CA -0.434 61.871 62.300 0.009 0.000 0.850 4109 V CB 1.772 33.592 31.823 -0.006 0.000 0.987 4109 V HN 0.746 nan 8.190 nan 0.000 0.436 4110 T N 3.274 117.830 114.554 0.003 0.000 2.771 4110 T HA 0.223 4.573 4.350 0.000 0.000 0.291 4110 T C 1.301 176.002 174.700 0.002 0.000 0.954 4110 T CA 0.161 62.260 62.100 -0.002 0.000 1.045 4110 T CB 1.267 70.129 68.868 -0.009 0.000 0.917 4110 T HN 0.947 nan 8.240 nan 0.000 0.484 4111 T N 0.448 115.005 114.554 0.005 0.000 2.976 4111 T HA 0.506 4.856 4.350 0.000 0.000 0.257 4111 T C 0.719 175.426 174.700 0.012 0.000 1.051 4111 T CA 0.253 62.363 62.100 0.016 0.000 1.141 4111 T CB 0.185 69.068 68.868 0.026 0.000 0.881 4111 T HN 0.774 nan 8.240 nan 0.000 0.461 4112 A N -0.006 122.811 122.820 -0.004 0.000 2.601 4112 A HA 0.700 5.020 4.320 0.000 0.000 0.291 4112 A C -1.092 176.472 177.584 -0.033 0.000 1.075 4112 A CA -0.836 51.195 52.037 -0.011 0.000 0.671 4112 A CB 1.317 20.308 19.000 -0.014 0.000 1.277 4112 A HN 0.213 nan 8.150 nan 0.000 0.417 4113 S N -0.478 115.200 115.700 -0.037 0.000 2.542 4113 S HA 0.592 5.062 4.470 0.000 0.000 0.293 4113 S C -0.534 174.010 174.600 -0.093 0.000 1.089 4113 S CA -0.545 57.612 58.200 -0.070 0.000 0.961 4113 S CB 1.750 64.918 63.200 -0.053 0.000 1.062 4113 S HN 0.897 nan 8.310 nan 0.000 0.483 4114 V N 3.203 123.010 119.914 -0.178 0.000 2.479 4114 V HA 0.158 4.278 4.120 0.000 0.000 0.281 4114 V C 0.599 176.606 176.094 -0.145 0.000 1.031 4114 V CA 0.046 62.201 62.300 -0.242 0.000 1.038 4114 V CB -0.137 31.340 31.823 -0.578 0.000 0.981 4114 V HN 0.684 nan 8.190 nan 0.000 0.478 4115 R N 5.634 126.101 120.500 -0.055 0.000 2.893 4115 R HA 0.277 4.617 4.340 0.000 0.000 0.243 4115 R C 0.031 176.364 176.300 0.055 0.000 1.481 4115 R CA -0.072 56.036 56.100 0.013 0.000 1.250 4115 R CB -0.039 30.292 30.300 0.053 0.000 1.213 4115 R HN 0.665 nan 8.270 nan 0.000 0.609 4116 L N 2.275 123.536 121.223 0.064 0.000 2.912 4116 L HA 0.148 4.488 4.340 0.000 0.000 0.240 4116 L C 0.182 177.141 176.870 0.147 0.000 1.262 4116 L CA -0.299 54.647 54.840 0.177 0.000 1.058 4116 L CB -0.675 41.533 42.059 0.247 0.000 1.383 4116 L HN 0.513 nan 8.230 nan 0.000 0.512 4117 D N -1.453 119.007 120.400 0.100 0.000 2.654 4117 D HA 0.353 4.993 4.640 0.000 0.000 0.255 4117 D C 0.695 177.043 176.300 0.080 0.000 1.101 4117 D CA -0.332 53.712 54.000 0.073 0.000 1.116 4117 D CB 1.779 42.603 40.800 0.041 0.000 1.348 4117 D HN -0.077 nan 8.370 nan 0.000 0.609 4118 G N -1.203 107.625 108.800 0.047 0.000 2.747 4118 G HA2 0.258 4.218 3.960 0.000 0.000 0.202 4118 G HA3 0.258 4.218 3.960 0.000 0.000 0.202 4118 G C 1.290 176.171 174.900 -0.032 0.000 1.090 4118 G CA 0.622 45.749 45.100 0.044 0.000 0.779 4118 G HN 0.619 nan 8.290 nan 0.000 0.535 4119 A N 1.908 124.663 122.820 -0.108 0.000 1.933 4119 A HA -0.056 4.264 4.320 0.000 0.000 0.218 4119 A C 2.692 180.342 177.584 0.110 0.000 1.175 4119 A CA 2.609 54.541 52.037 -0.175 0.000 0.628 4119 A CB -0.801 18.170 19.000 -0.049 0.000 0.814 4119 A HN 0.802 nan 8.150 nan 0.000 0.444 4120 S N 0.208 115.997 115.700 0.148 0.000 2.400 4120 S HA -0.133 4.337 4.470 0.000 0.000 0.232 4120 S C 1.665 176.411 174.600 0.244 0.000 1.025 4120 S CA 1.556 59.886 58.200 0.218 0.000 0.993 4120 S CB -0.774 62.499 63.200 0.122 0.000 0.808 4120 S HN 0.459 nan 8.310 nan 0.000 0.478 4121 L N 0.647 121.992 121.223 0.204 0.000 2.551 4121 L HA 0.046 4.387 4.340 0.000 0.000 0.228 4121 L C 2.125 179.105 176.870 0.185 0.000 1.153 4121 L CA 0.903 55.856 54.840 0.190 0.000 0.851 4121 L CB -0.623 41.549 42.059 0.188 0.000 0.959 4121 L HN 0.508 nan 8.230 nan 0.000 0.451 4122 H N -1.964 117.049 119.070 -0.096 0.000 2.539 4122 H HA 0.072 4.628 4.556 0.000 0.000 0.269 4122 H C 1.142 176.081 175.328 -0.648 0.000 0.980 4122 H CA 0.340 56.171 56.048 -0.361 0.000 1.152 4122 H CB 0.519 30.004 29.762 -0.461 0.000 1.407 4122 H HN 0.336 nan 8.280 nan 0.000 0.564 4123 F N -0.231 119.734 119.950 0.025 0.000 2.699 4123 F HA 0.435 4.962 4.527 0.000 0.000 0.295 4123 F C 0.805 176.506 175.800 -0.166 0.000 1.052 4123 F CA -0.065 57.888 58.000 -0.080 0.000 1.239 4123 F CB 1.058 39.992 39.000 -0.111 0.000 1.018 4123 F HN -0.044 nan 8.300 nan 0.000 0.627 4124 A N 0.609 123.439 122.820 0.018 0.000 2.589 4124 A HA 0.616 4.937 4.320 0.000 0.000 0.296 4124 A C -2.772 174.830 177.584 0.030 0.000 1.062 4124 A CA -1.427 50.553 52.037 -0.096 0.000 0.686 4124 A CB 0.692 19.434 19.000 -0.428 0.000 1.282 4124 A HN -0.163 nan 8.150 nan 0.000 0.404 4125 P HA 0.073 nan 4.420 nan 0.000 0.271 4125 P C 0.786 178.165 177.300 0.132 0.000 1.233 4125 P CA -0.176 62.974 63.100 0.083 0.000 0.789 4125 P CB 0.448 32.194 31.700 0.077 0.000 0.951 4126 M N 1.003 120.669 119.600 0.110 0.000 2.346 4126 M HA -0.169 4.311 4.480 0.000 0.000 0.263 4126 M C 1.434 177.809 176.300 0.124 0.000 1.064 4126 M CA 1.865 57.234 55.300 0.116 0.000 1.083 4126 M CB -1.218 31.435 32.600 0.089 0.000 1.399 4126 M HN 0.288 nan 8.290 nan 0.000 0.435 4127 E N -0.839 119.435 120.200 0.123 0.000 2.150 4127 E HA -0.071 4.280 4.350 0.000 0.000 0.193 4127 E C 0.331 177.000 176.600 0.115 0.000 0.985 4127 E CA 0.501 56.961 56.400 0.100 0.000 0.814 4127 E CB -0.497 29.254 29.700 0.085 0.000 0.752 4127 E HN 0.476 nan 8.360 nan 0.000 0.466 4128 F N 3.006 122.974 119.950 0.031 0.000 2.538 4128 F HA 0.116 4.643 4.527 0.000 0.000 0.371 4128 F C -1.931 173.884 175.800 0.025 0.000 1.087 4128 F CA -2.599 55.419 58.000 0.030 0.000 1.250 4128 F CB 0.506 39.530 39.000 0.039 0.000 1.110 4128 F HN -0.105 nan 8.300 nan 0.000 0.570 4129 P HA 0.168 nan 4.420 nan 0.000 0.281 4129 P C -1.304 176.038 177.300 0.069 0.000 1.252 4129 P CA -0.444 62.587 63.100 -0.115 0.000 0.778 4129 P CB 1.327 32.889 31.700 -0.229 0.000 0.895 4130 A N 4.111 126.988 122.820 0.095 0.000 3.063 4130 A HA 0.247 4.568 4.320 0.000 0.000 0.263 4130 A C 0.342 177.957 177.584 0.052 0.000 1.736 4130 A CA -0.384 51.717 52.037 0.106 0.000 1.408 4130 A CB -0.966 18.070 19.000 0.060 0.000 1.108 4130 A HN 0.478 nan 8.150 nan 0.000 0.621 4131 V N 1.619 121.565 119.914 0.052 0.000 2.567 4131 V HA 0.671 4.792 4.120 0.000 0.000 0.289 4131 V C 0.690 176.813 176.094 0.049 0.000 1.049 4131 V CA -0.108 62.208 62.300 0.027 0.000 0.969 4131 V CB 1.274 33.091 31.823 -0.011 0.000 0.995 4131 V HN 0.876 nan 8.190 nan 0.000 0.471 4132 A N 4.271 127.116 122.820 0.042 0.000 2.287 4132 A HA 0.428 4.748 4.320 0.000 0.000 0.273 4132 A C -0.003 177.623 177.584 0.070 0.000 1.091 4132 A CA -0.247 51.818 52.037 0.046 0.000 0.817 4132 A CB 0.254 19.271 19.000 0.029 0.000 1.069 4132 A HN 1.034 nan 8.150 nan 0.000 0.492 4133 D N -0.380 120.062 120.400 0.070 0.000 2.389 4133 D HA 0.163 4.803 4.640 0.000 0.000 0.247 4133 D C 0.651 177.018 176.300 0.111 0.000 1.128 4133 D CA -0.195 53.862 54.000 0.096 0.000 0.884 4133 D CB 0.206 41.054 40.800 0.080 0.000 1.194 4133 D HN 0.364 nan 8.370 nan 0.000 0.441 4134 F N 4.022 123.979 119.950 0.012 0.000 2.126 4134 F HA -0.129 4.398 4.527 0.000 0.000 0.299 4134 F C 2.035 177.839 175.800 0.007 0.000 1.096 4134 F CA 1.861 59.865 58.000 0.006 0.000 1.255 4134 F CB -0.397 38.605 39.000 0.003 0.000 0.997 4134 F HN 0.507 nan 8.300 nan 0.000 0.479 4135 A N -0.703 122.110 122.820 -0.012 0.000 1.902 4135 A HA -0.196 4.124 4.320 0.000 0.000 0.217 4135 A C 2.356 179.859 177.584 -0.136 0.000 1.181 4135 A CA 1.721 53.696 52.037 -0.104 0.000 0.623 4135 A CB -1.638 17.376 19.000 0.024 0.000 0.818 4135 A HN 0.560 nan 8.150 nan 0.000 0.443 4136 C N -1.120 118.138 119.300 -0.069 0.000 2.429 4136 C HA -0.066 4.394 4.460 0.000 0.000 0.277 4136 C C 3.035 177.970 174.990 -0.092 0.000 1.262 4136 C CA 1.518 60.502 59.018 -0.055 0.000 1.733 4136 C CB -1.470 26.267 27.740 -0.005 0.000 2.010 4136 C HN 0.643 nan 8.230 nan 0.000 0.483 4137 T N 0.506 114.985 114.554 -0.125 0.000 2.777 4137 T HA -0.147 4.203 4.350 0.000 0.000 0.266 4137 T C 1.818 176.396 174.700 -0.204 0.000 1.040 4137 T CA 2.092 64.110 62.100 -0.136 0.000 1.141 4137 T CB -0.476 68.322 68.868 -0.117 0.000 0.868 4137 T HN 0.583 nan 8.240 nan 0.000 0.444 4138 T N 1.997 116.338 114.554 -0.355 0.000 2.746 4138 T HA -0.021 4.329 4.350 0.000 0.000 0.267 4138 T C 2.400 176.984 174.700 -0.193 0.000 1.039 4138 T CA 1.154 63.042 62.100 -0.353 0.000 1.142 4138 T CB -0.511 68.033 68.868 -0.540 0.000 0.866 4138 T HN 0.429 nan 8.240 nan 0.000 0.444 4139 A N 1.076 123.803 122.820 -0.155 0.000 1.933 4139 A HA 0.037 4.358 4.320 0.000 0.000 0.218 4139 A C 2.297 179.834 177.584 -0.078 0.000 1.175 4139 A CA 1.122 53.101 52.037 -0.096 0.000 0.628 4139 A CB -0.790 18.166 19.000 -0.073 0.000 0.814 4139 A HN 0.466 nan 8.150 nan 0.000 0.444 4140 L N -0.733 120.444 121.223 -0.078 0.000 2.056 4140 L HA -0.147 4.193 4.340 0.000 0.000 0.207 4140 L C 2.532 179.366 176.870 -0.060 0.000 1.078 4140 L CA 1.021 55.827 54.840 -0.057 0.000 0.749 4140 L CB -0.497 41.535 42.059 -0.046 0.000 0.901 4140 L HN 0.244 nan 8.230 nan 0.000 0.433 4141 V N -0.523 119.346 119.914 -0.075 0.000 2.358 4141 V HA -0.215 3.905 4.120 0.000 0.000 0.246 4141 V C 2.515 178.570 176.094 -0.066 0.000 1.047 4141 V CA 1.512 63.771 62.300 -0.069 0.000 1.035 4141 V CB -0.412 31.365 31.823 -0.077 0.000 0.658 4141 V HN 0.411 nan 8.190 nan 0.000 0.452 4142 E N 0.343 120.500 120.200 -0.072 0.000 2.106 4142 E HA -0.128 4.222 4.350 0.000 0.000 0.192 4142 E C 2.317 178.884 176.600 -0.055 0.000 0.984 4142 E CA 1.425 57.788 56.400 -0.061 0.000 0.806 4142 E CB -0.493 29.170 29.700 -0.062 0.000 0.750 4142 E HN 0.573 nan 8.360 nan 0.000 0.458 4143 A N 1.334 124.121 122.820 -0.055 0.000 1.930 4143 A HA 0.001 4.321 4.320 0.000 0.000 0.217 4143 A C 2.397 179.947 177.584 -0.057 0.000 1.175 4143 A CA 1.666 53.674 52.037 -0.050 0.000 0.627 4143 A CB -0.436 18.539 19.000 -0.043 0.000 0.815 4143 A HN 0.247 nan 8.150 nan 0.000 0.443 4144 A N 0.080 122.864 122.820 -0.060 0.000 1.933 4144 A HA -0.169 4.151 4.320 0.000 0.000 0.218 4144 A C 2.097 179.629 177.584 -0.087 0.000 1.175 4144 A CA 1.825 53.819 52.037 -0.072 0.000 0.628 4144 A CB -0.393 18.568 19.000 -0.066 0.000 0.814 4144 A HN 0.555 nan 8.150 nan 0.000 0.444 4145 K N -0.153 120.203 120.400 -0.073 0.000 2.025 4145 K HA -0.073 4.247 4.320 0.000 0.000 0.207 4145 K C 2.415 178.973 176.600 -0.070 0.000 1.049 4145 K CA 1.480 57.726 56.287 -0.069 0.000 0.933 4145 K CB -0.239 32.228 32.500 -0.054 0.000 0.714 4145 K HN 0.421 nan 8.250 nan 0.000 0.438 4146 S N 1.292 116.955 115.700 -0.063 0.000 2.351 4146 S HA -0.128 4.342 4.470 0.000 0.000 0.220 4146 S C 1.939 176.495 174.600 -0.072 0.000 1.035 4146 S CA 1.130 59.295 58.200 -0.057 0.000 1.031 4146 S CB -0.212 62.960 63.200 -0.047 0.000 0.928 4146 S HN 0.159 nan 8.310 nan 0.000 0.433 4147 I N 1.048 121.566 120.570 -0.087 0.000 2.286 4147 I HA -0.015 4.155 4.170 0.000 0.000 0.248 4147 I C 1.421 177.423 176.117 -0.191 0.000 1.115 4147 I CA 1.207 62.435 61.300 -0.119 0.000 1.392 4147 I CB -2.051 35.879 38.000 -0.116 0.000 1.065 4147 I HN 0.490 nan 8.210 nan 0.000 0.418 4148 G N 1.379 110.064 108.800 -0.192 0.000 3.405 4148 G HA2 0.221 4.181 3.960 0.000 0.000 0.676 4148 G HA3 0.221 4.181 3.960 0.000 0.000 0.676 4148 G C -0.384 174.305 174.900 -0.353 0.000 1.039 4148 G CA -0.173 44.800 45.100 -0.212 0.000 0.855 4148 G HN 0.902 nan 8.290 nan 0.000 0.443 4149 A N 1.717 124.399 122.820 -0.229 0.000 2.590 4149 A HA 0.867 5.187 4.320 0.000 0.000 0.294 4149 A C -0.004 177.521 177.584 -0.098 0.000 1.046 4149 A CA 0.164 52.092 52.037 -0.182 0.000 0.684 4149 A CB 0.771 19.664 19.000 -0.180 0.000 1.279 4149 A HN 1.715 nan 8.150 nan 0.000 0.415 4150 T N 3.049 117.572 114.554 -0.052 0.000 2.775 4150 T HA 0.432 4.782 4.350 0.000 0.000 0.281 4150 T C 0.249 174.823 174.700 -0.209 0.000 0.908 4150 T CA 0.787 62.819 62.100 -0.114 0.000 1.123 4150 T CB -0.469 68.373 68.868 -0.044 0.000 0.879 4150 T HN 0.616 nan 8.240 nan 0.000 0.547 4151 T N 4.602 118.990 114.554 -0.277 0.000 2.902 4151 T HA 0.395 4.745 4.350 0.000 0.000 0.283 4151 T C -0.341 174.086 174.700 -0.454 0.000 1.009 4151 T CA -0.740 61.203 62.100 -0.262 0.000 1.051 4151 T CB 0.807 69.598 68.868 -0.129 0.000 0.999 4151 T HN 0.507 nan 8.240 nan 0.000 0.474 4152 H N 0.798 119.875 119.070 0.012 0.000 2.667 4152 H HA 0.491 5.047 4.556 0.000 0.000 0.353 4152 H C -1.133 174.202 175.328 0.011 0.000 1.072 4152 H CA -0.488 55.574 56.048 0.023 0.000 1.214 4152 H CB 1.748 31.522 29.762 0.019 0.000 1.600 4152 H HN 0.272 nan 8.280 nan 0.000 0.527 4153 V N 2.614 122.600 119.914 0.120 0.000 2.409 4153 V HA 0.733 4.853 4.120 0.000 0.000 0.291 4153 V C 0.541 176.674 176.094 0.065 0.000 1.020 4153 V CA -0.237 62.102 62.300 0.065 0.000 0.848 4153 V CB 1.319 33.162 31.823 0.034 0.000 0.990 4153 V HN 1.049 nan 8.190 nan 0.000 0.430 4154 G N 3.163 111.989 108.800 0.043 0.000 2.364 4154 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 4154 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 4154 G C -1.343 173.557 174.900 0.001 0.000 1.241 4154 G CA -0.483 44.633 45.100 0.028 0.000 0.887 4154 G HN 0.455 nan 8.290 nan 0.000 0.484 4155 V N 0.694 120.599 119.914 -0.016 0.000 2.649 4155 V HA 0.601 4.721 4.120 0.000 0.000 0.292 4155 V C 0.343 176.386 176.094 -0.086 0.000 1.055 4155 V CA 0.043 62.314 62.300 -0.049 0.000 1.023 4155 V CB 1.271 33.060 31.823 -0.055 0.000 0.992 4155 V HN 0.745 nan 8.190 nan 0.000 0.480 4156 T N 3.330 117.821 114.554 -0.106 0.000 2.863 4156 T HA 0.658 5.008 4.350 0.000 0.000 0.285 4156 T C -0.160 174.421 174.700 -0.198 0.000 1.009 4156 T CA -0.295 61.725 62.100 -0.134 0.000 0.989 4156 T CB 1.672 70.494 68.868 -0.077 0.000 1.004 4156 T HN 0.920 nan 8.240 nan 0.000 0.455 4157 A N 2.123 124.780 122.820 -0.271 0.000 2.252 4157 A HA 0.624 4.944 4.320 0.000 0.000 0.309 4157 A C 0.337 177.873 177.584 -0.080 0.000 1.285 4157 A CA -0.462 51.379 52.037 -0.327 0.000 0.900 4157 A CB 0.422 19.058 19.000 -0.607 0.000 1.157 4157 A HN 0.626 nan 8.150 nan 0.000 0.536 4158 S N 2.235 117.893 115.700 -0.071 0.000 2.423 4158 S HA 0.460 4.930 4.470 0.000 0.000 0.317 4158 S C 0.096 174.701 174.600 0.009 0.000 1.065 4158 S CA -0.301 57.893 58.200 -0.011 0.000 1.111 4158 S CB 0.187 63.375 63.200 -0.021 0.000 0.968 4158 S HN 0.875 nan 8.310 nan 0.000 0.474 4159 S N 3.178 118.882 115.700 0.007 0.000 2.541 4159 S HA 0.307 4.777 4.470 0.000 0.000 0.283 4159 S C 0.538 175.113 174.600 -0.041 0.000 1.196 4159 S CA -0.609 57.569 58.200 -0.038 0.000 1.062 4159 S CB 1.024 64.125 63.200 -0.165 0.000 1.009 4159 S HN 0.726 nan 8.310 nan 0.000 0.502 4160 D N 1.912 122.297 120.400 -0.026 0.000 2.363 4160 D HA 0.119 4.759 4.640 0.000 0.000 0.226 4160 D C 0.613 176.900 176.300 -0.022 0.000 1.020 4160 D CA 0.692 54.688 54.000 -0.007 0.000 0.892 4160 D CB 0.194 41.010 40.800 0.027 0.000 0.900 4160 D HN 0.703 nan 8.370 nan 0.000 0.531 4161 T N -4.271 110.237 114.554 -0.077 0.000 2.896 4161 T HA 0.284 4.634 4.350 0.000 0.000 0.297 4161 T C 0.304 174.953 174.700 -0.085 0.000 1.108 4161 T CA -0.869 61.202 62.100 -0.049 0.000 1.004 4161 T CB 1.052 69.876 68.868 -0.074 0.000 1.159 4161 T HN -0.120 nan 8.240 nan 0.000 0.499 4162 F N -0.030 119.806 119.950 -0.189 0.000 2.530 4162 F HA 0.268 4.795 4.527 0.000 0.000 0.292 4162 F C 0.859 176.336 175.800 -0.539 0.000 1.109 4162 F CA 0.483 58.256 58.000 -0.378 0.000 1.450 4162 F CB 0.049 38.787 39.000 -0.437 0.000 1.114 4162 F HN 0.676 nan 8.300 nan 0.000 0.560 4163 Y N 0.842 121.108 120.300 -0.058 0.000 2.435 4163 Y HA 0.174 4.724 4.550 0.000 0.000 0.251 4163 Y C -0.456 175.266 175.900 -0.298 0.000 1.077 4163 Y CA 0.446 58.456 58.100 -0.149 0.000 1.243 4163 Y CB -1.913 36.542 38.460 -0.008 0.000 1.107 4163 Y HN -0.230 nan 8.280 nan 0.000 0.496 4164 P HA -0.111 nan 4.420 nan 0.000 0.217 4164 P C 1.487 178.477 177.300 -0.516 0.000 1.150 4164 P CA 2.222 65.181 63.100 -0.235 0.000 0.832 4164 P CB -0.189 31.445 31.700 -0.110 0.000 0.787 4165 G N -0.150 108.220 108.800 -0.716 0.000 2.509 4165 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 4165 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 4165 G C 1.361 175.766 174.900 -0.825 0.000 1.124 4165 G CA 0.293 44.645 45.100 -1.246 0.000 0.776 4165 G HN 0.388 nan 8.290 nan 0.000 0.547 4166 Q N -0.578 118.771 119.800 -0.751 0.000 2.175 4166 Q HA 0.200 4.540 4.340 0.000 0.000 0.225 4166 Q C -0.069 175.602 176.000 -0.549 0.000 0.837 4166 Q CA -0.300 54.846 55.803 -1.095 0.000 1.032 4166 Q CB 0.514 28.492 28.738 -1.266 0.000 1.137 4166 Q HN 0.606 nan 8.270 nan 0.000 0.483 4167 E N 1.771 121.772 120.200 -0.332 0.000 2.199 4167 E HA -0.252 4.098 4.350 0.000 0.000 0.208 4167 E C -0.903 175.526 176.600 -0.284 0.000 1.310 4167 E CA 0.203 56.463 56.400 -0.233 0.000 0.709 4167 E CB -0.257 29.460 29.700 0.028 0.000 1.127 4167 E HN 0.302 nan 8.360 nan 0.000 0.354 4168 R N 0.138 120.443 120.500 -0.325 0.000 2.368 4168 R HA 0.235 4.575 4.340 0.000 0.000 0.302 4168 R C 0.151 176.315 176.300 -0.227 0.000 1.002 4168 R CA -0.263 55.742 56.100 -0.157 0.000 0.929 4168 R CB 0.566 30.811 30.300 -0.091 0.000 1.073 4168 R HN 0.241 nan 8.270 nan 0.000 0.464 4169 Y N -0.536 119.805 120.300 0.069 0.000 2.445 4169 Y HA 0.092 4.642 4.550 0.000 0.000 0.247 4169 Y C 0.271 176.213 175.900 0.070 0.000 1.129 4169 Y CA -0.245 57.892 58.100 0.062 0.000 1.251 4169 Y CB 0.663 39.145 38.460 0.038 0.000 1.176 4169 Y HN 0.482 nan 8.280 nan 0.000 0.522 4170 D N 1.721 122.254 120.400 0.222 0.000 2.848 4170 D HA 0.028 4.668 4.640 0.000 0.000 0.232 4170 D C 0.468 176.849 176.300 0.136 0.000 1.107 4170 D CA 0.469 54.575 54.000 0.177 0.000 1.020 4170 D CB -0.397 40.520 40.800 0.195 0.000 1.148 4170 D HN 0.277 nan 8.370 nan 0.000 0.453 4171 T N -3.973 110.627 114.554 0.077 0.000 2.888 4171 T HA 0.212 4.562 4.350 0.000 0.000 0.288 4171 T C 1.012 175.725 174.700 0.022 0.000 1.063 4171 T CA -0.902 61.187 62.100 -0.018 0.000 1.010 4171 T CB 1.024 69.850 68.868 -0.069 0.000 1.214 4171 T HN 0.080 nan 8.240 nan 0.000 0.533 4172 Y N 1.560 121.798 120.300 -0.104 0.000 2.128 4172 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 4172 Y C 2.761 178.643 175.900 -0.029 0.000 1.154 4172 Y CA 2.789 60.851 58.100 -0.064 0.000 1.149 4172 Y CB -0.335 38.076 38.460 -0.081 0.000 0.976 4172 Y HN 0.769 nan 8.280 nan 0.000 0.505 4173 S N -1.134 114.524 115.700 -0.070 0.000 2.425 4173 S HA 0.134 4.605 4.470 0.000 0.000 0.225 4173 S C 1.912 176.478 174.600 -0.057 0.000 1.024 4173 S CA 0.687 58.813 58.200 -0.123 0.000 0.951 4173 S CB -0.495 62.713 63.200 0.013 0.000 0.796 4173 S HN 1.005 nan 8.310 nan 0.000 0.498 4174 G N 2.127 110.932 108.800 0.009 0.000 2.168 4174 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 4174 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 4174 G C 0.069 175.080 174.900 0.184 0.000 0.977 4174 G CA 0.476 45.633 45.100 0.095 0.000 0.659 4174 G HN 1.022 nan 8.290 nan 0.000 0.533 4175 R N -1.085 119.476 120.500 0.102 0.000 2.732 4175 R HA 0.801 5.141 4.340 0.000 0.000 0.278 4175 R C -1.060 175.263 176.300 0.038 0.000 0.976 4175 R CA -0.944 55.230 56.100 0.124 0.000 0.963 4175 R CB 2.251 32.600 30.300 0.081 0.000 1.150 4175 R HN 0.208 nan 8.270 nan 0.000 0.478 4176 V N 3.143 123.090 119.914 0.055 0.000 2.487 4176 V HA 0.218 4.338 4.120 0.000 0.000 0.298 4176 V C 0.049 176.199 176.094 0.092 0.000 1.028 4176 V CA -1.005 61.289 62.300 -0.010 0.000 0.860 4176 V CB 1.786 33.505 31.823 -0.173 0.000 0.991 4176 V HN 0.702 nan 8.190 nan 0.000 0.427 4177 V N 6.020 126.006 119.914 0.120 0.000 3.032 4177 V HA 0.044 4.164 4.120 0.000 0.000 0.307 4177 V C 1.879 178.033 176.094 0.100 0.000 1.097 4177 V CA 0.844 63.215 62.300 0.118 0.000 1.191 4177 V CB 0.863 32.773 31.823 0.145 0.000 0.964 4177 V HN 0.984 nan 8.190 nan 0.000 0.494 4178 R N 3.354 123.885 120.500 0.051 0.000 2.159 4178 R HA -0.280 4.060 4.340 0.000 0.000 0.249 4178 R C 2.253 178.528 176.300 -0.040 0.000 1.136 4178 R CA 2.770 58.878 56.100 0.013 0.000 0.951 4178 R CB -0.456 29.842 30.300 -0.003 0.000 0.876 4178 R HN 0.852 nan 8.270 nan 0.000 0.440 4179 R N -0.565 119.865 120.500 -0.116 0.000 2.133 4179 R HA -0.173 4.168 4.340 0.000 0.000 0.247 4179 R C 1.574 177.607 176.300 -0.445 0.000 1.151 4179 R CA 2.294 58.200 56.100 -0.324 0.000 0.971 4179 R CB -0.374 29.621 30.300 -0.508 0.000 0.866 4179 R HN 0.376 nan 8.270 nan 0.000 0.447 4180 F N 0.326 120.290 119.950 0.024 0.000 2.695 4180 F HA 0.293 4.820 4.527 0.000 0.000 0.303 4180 F C 0.332 176.133 175.800 0.001 0.000 1.091 4180 F CA -0.454 57.558 58.000 0.020 0.000 1.300 4180 F CB 0.380 39.396 39.000 0.027 0.000 1.071 4180 F HN -0.242 nan 8.300 nan 0.000 0.578 4181 K N 0.850 121.327 120.400 0.128 0.000 2.412 4181 K HA 0.237 4.557 4.320 0.000 0.000 0.284 4181 K C 1.148 177.790 176.600 0.070 0.000 1.046 4181 K CA 0.778 57.144 56.287 0.133 0.000 0.999 4181 K CB 0.290 32.853 32.500 0.105 0.000 0.941 4181 K HN 0.352 nan 8.250 nan 0.000 0.474 4182 G N 1.982 110.842 108.800 0.099 0.000 2.168 4182 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 4182 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 4182 G C 0.949 175.807 174.900 -0.071 0.000 0.977 4182 G CA 0.833 45.947 45.100 0.023 0.000 0.659 4182 G HN 0.687 nan 8.290 nan 0.000 0.533 4183 S N -0.679 114.979 115.700 -0.069 0.000 2.383 4183 S HA 0.006 4.476 4.470 0.000 0.000 0.227 4183 S C 2.256 176.618 174.600 -0.396 0.000 1.026 4183 S CA 1.648 59.655 58.200 -0.320 0.000 0.981 4183 S CB -0.288 62.875 63.200 -0.062 0.000 0.818 4183 S HN 0.720 nan 8.310 nan 0.000 0.472 4184 M N 1.617 121.235 119.600 0.029 0.000 2.108 4184 M HA -0.111 4.369 4.480 0.000 0.000 0.261 4184 M C 2.030 178.359 176.300 0.048 0.000 1.066 4184 M CA 1.775 57.184 55.300 0.182 0.000 1.107 4184 M CB -0.272 32.507 32.600 0.299 0.000 1.356 4184 M HN 0.329 nan 8.290 nan 0.000 0.406 4185 E N -0.191 120.006 120.200 -0.005 0.000 2.274 4185 E HA -0.169 4.181 4.350 0.000 0.000 0.194 4185 E C 1.782 178.347 176.600 -0.058 0.000 0.996 4185 E CA 1.023 57.416 56.400 -0.011 0.000 0.840 4185 E CB -0.059 29.636 29.700 -0.008 0.000 0.772 4185 E HN 0.687 nan 8.360 nan 0.000 0.491 4186 E N 0.136 120.224 120.200 -0.187 0.000 2.072 4186 E HA -0.156 4.195 4.350 0.000 0.000 0.191 4186 E C 1.789 178.328 176.600 -0.103 0.000 0.985 4186 E CA 0.901 57.149 56.400 -0.253 0.000 0.801 4186 E CB -0.102 29.285 29.700 -0.521 0.000 0.750 4186 E HN 0.396 nan 8.360 nan 0.000 0.452 4187 W N 1.405 122.706 121.300 0.002 0.000 2.381 4187 W HA -0.164 4.496 4.660 0.000 0.000 0.301 4187 W C 2.603 179.085 176.519 -0.061 0.000 1.205 4187 W CA 0.298 57.616 57.345 -0.045 0.000 1.285 4187 W CB -0.072 29.318 29.460 -0.118 0.000 1.133 4187 W HN 0.161 nan 8.180 nan 0.000 0.521 4188 Q N 0.859 120.757 119.800 0.163 0.000 2.084 4188 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 4188 Q C 2.342 178.383 176.000 0.068 0.000 0.978 4188 Q CA 1.968 57.819 55.803 0.080 0.000 0.844 4188 Q CB -0.381 28.386 28.738 0.050 0.000 0.898 4188 Q HN 0.226 nan 8.270 nan 0.000 0.426 4189 A N 0.230 123.083 122.820 0.054 0.000 2.067 4189 A HA -0.088 4.232 4.320 0.000 0.000 0.219 4189 A C 1.809 179.426 177.584 0.055 0.000 1.158 4189 A CA 1.076 53.136 52.037 0.039 0.000 0.661 4189 A CB -0.303 18.706 19.000 0.014 0.000 0.801 4189 A HN 0.458 nan 8.150 nan 0.000 0.452 4190 M N -1.449 118.208 119.600 0.094 0.000 2.561 4190 M HA 0.167 4.647 4.480 0.000 0.000 0.238 4190 M C 1.362 177.713 176.300 0.084 0.000 1.131 4190 M CA 0.767 56.131 55.300 0.107 0.000 1.046 4190 M CB 0.308 33.023 32.600 0.191 0.000 1.532 4190 M HN 0.611 nan 8.290 nan 0.000 0.497 4191 G N 0.472 109.315 108.800 0.073 0.000 2.176 4191 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 4191 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 4191 G C 0.124 175.045 174.900 0.034 0.000 0.979 4191 G CA -0.168 44.965 45.100 0.055 0.000 0.641 4191 G HN 0.297 nan 8.290 nan 0.000 0.530 4192 V N 2.174 122.105 119.914 0.029 0.000 2.617 4192 V HA 0.142 4.262 4.120 0.000 0.000 0.304 4192 V C 1.914 177.961 176.094 -0.079 0.000 1.040 4192 V CA 1.301 63.572 62.300 -0.048 0.000 1.149 4192 V CB 1.078 32.840 31.823 -0.103 0.000 0.914 4192 V HN 0.412 nan 8.190 nan 0.000 0.487 4193 M N 3.195 122.735 119.600 -0.099 0.000 2.287 4193 M HA 0.088 4.568 4.480 0.000 0.000 0.266 4193 M C 0.744 176.951 176.300 -0.155 0.000 1.079 4193 M CA 1.105 56.334 55.300 -0.119 0.000 1.146 4193 M CB -0.089 32.459 32.600 -0.087 0.000 1.374 4193 M HN 0.964 nan 8.290 nan 0.000 0.435 4194 N N -1.798 116.793 118.700 -0.182 0.000 3.308 4194 N HA 0.192 4.932 4.740 0.000 0.000 0.276 4194 N C -1.904 173.469 175.510 -0.229 0.000 1.533 4194 N CA -0.664 52.281 53.050 -0.176 0.000 0.878 4194 N CB 1.282 39.723 38.487 -0.077 0.000 1.566 4194 N HN -0.094 nan 8.380 nan 0.000 0.546 4195 Y N -0.476 119.774 120.300 -0.084 0.000 2.446 4195 Y HA 0.538 5.088 4.550 0.000 0.000 0.345 4195 Y C -0.046 175.797 175.900 -0.096 0.000 0.984 4195 Y CA -0.211 57.824 58.100 -0.108 0.000 1.058 4195 Y CB 1.769 40.147 38.460 -0.136 0.000 1.220 4195 Y HN 0.838 nan 8.280 nan 0.000 0.455 4196 E N -0.049 120.212 120.200 0.103 0.000 2.442 4196 E HA 0.495 4.845 4.350 0.000 0.000 0.278 4196 E C -1.356 175.259 176.600 0.024 0.000 1.082 4196 E CA -0.748 55.677 56.400 0.042 0.000 0.861 4196 E CB 1.093 30.810 29.700 0.028 0.000 1.462 4196 E HN 0.446 nan 8.360 nan 0.000 0.458 4197 M N -0.226 119.386 119.600 0.020 0.000 2.504 4197 M HA 0.364 4.844 4.480 0.000 0.000 0.370 4197 M C -0.288 176.015 176.300 0.006 0.000 1.110 4197 M CA 0.128 55.434 55.300 0.010 0.000 0.938 4197 M CB 0.655 33.267 32.600 0.019 0.000 1.460 4197 M HN 0.537 nan 8.290 nan 0.000 0.535 4198 E N -0.711 119.490 120.200 0.003 0.000 2.535 4198 E HA 0.062 4.412 4.350 0.000 0.000 0.216 4198 E C 1.816 178.405 176.600 -0.018 0.000 0.845 4198 E CA 0.620 57.017 56.400 -0.006 0.000 1.306 4198 E CB 0.329 30.029 29.700 0.000 0.000 1.291 4198 E HN 0.313 nan 8.360 nan 0.000 0.635 4199 S N 1.034 116.725 115.700 -0.015 0.000 2.383 4199 S HA -0.160 4.310 4.470 0.000 0.000 0.229 4199 S C 2.214 176.798 174.600 -0.026 0.000 1.030 4199 S CA 1.102 59.289 58.200 -0.022 0.000 1.002 4199 S CB -0.351 62.839 63.200 -0.017 0.000 0.829 4199 S HN 0.240 nan 8.310 nan 0.000 0.467 4200 A N 1.856 124.665 122.820 -0.019 0.000 1.865 4200 A HA -0.069 4.251 4.320 0.000 0.000 0.217 4200 A C 2.488 180.066 177.584 -0.010 0.000 1.191 4200 A CA 2.294 54.327 52.037 -0.006 0.000 0.623 4200 A CB -1.766 17.236 19.000 0.005 0.000 0.826 4200 A HN 0.583 nan 8.150 nan 0.000 0.444 4201 T N -0.003 114.537 114.554 -0.024 0.000 2.701 4201 T HA -0.125 4.225 4.350 0.000 0.000 0.263 4201 T C 1.888 176.495 174.700 -0.156 0.000 1.040 4201 T CA 1.504 63.571 62.100 -0.055 0.000 1.147 4201 T CB -0.490 68.355 68.868 -0.038 0.000 0.865 4201 T HN 0.346 nan 8.240 nan 0.000 0.426 4202 L N 0.972 122.110 121.223 -0.140 0.000 1.971 4202 L HA -0.080 4.260 4.340 0.000 0.000 0.215 4202 L C 2.127 178.889 176.870 -0.180 0.000 1.072 4202 L CA 1.743 56.467 54.840 -0.194 0.000 0.758 4202 L CB -0.939 41.046 42.059 -0.123 0.000 0.889 4202 L HN 0.107 nan 8.230 nan 0.000 0.433 4203 L N -0.571 120.598 121.223 -0.091 0.000 2.017 4203 L HA -0.188 4.152 4.340 0.000 0.000 0.208 4203 L C 2.519 179.375 176.870 -0.022 0.000 1.073 4203 L CA 2.349 57.166 54.840 -0.039 0.000 0.745 4203 L CB -1.561 40.498 42.059 -0.000 0.000 0.894 4203 L HN 0.368 nan 8.230 nan 0.000 0.432 4204 T N -0.084 114.456 114.554 -0.024 0.000 2.737 4204 T HA -0.237 4.113 4.350 0.000 0.000 0.265 4204 T C 1.815 176.414 174.700 -0.167 0.000 1.038 4204 T CA 1.849 63.956 62.100 0.011 0.000 1.144 4204 T CB -0.308 68.591 68.868 0.051 0.000 0.866 4204 T HN 0.485 nan 8.240 nan 0.000 0.434 4205 M N 0.304 119.663 119.600 -0.402 0.000 2.279 4205 M HA -0.024 4.456 4.480 0.000 0.000 0.264 4205 M C 2.167 178.193 176.300 -0.457 0.000 1.062 4205 M CA 1.497 56.325 55.300 -0.786 0.000 1.099 4205 M CB -1.072 30.558 32.600 -1.617 0.000 1.394 4205 M HN 0.190 nan 8.290 nan 0.000 0.426 4206 C N 1.197 120.314 119.300 -0.306 0.000 2.522 4206 C HA 0.217 4.677 4.460 0.000 0.000 0.280 4206 C C 3.274 178.236 174.990 -0.048 0.000 1.303 4206 C CA 0.860 59.774 59.018 -0.173 0.000 1.709 4206 C CB -1.037 26.627 27.740 -0.127 0.000 2.071 4206 C HN 0.762 nan 8.230 nan 0.000 0.492 4207 A N 1.103 123.932 122.820 0.015 0.000 2.019 4207 A HA -0.127 4.193 4.320 0.000 0.000 0.219 4207 A C 2.139 179.824 177.584 0.168 0.000 1.164 4207 A CA 2.136 54.262 52.037 0.147 0.000 0.644 4207 A CB -0.574 18.595 19.000 0.280 0.000 0.805 4207 A HN 0.706 nan 8.150 nan 0.000 0.449 4208 S N -1.834 113.840 115.700 -0.042 0.000 2.556 4208 S HA 0.163 4.633 4.470 0.000 0.000 0.216 4208 S C 0.920 175.468 174.600 -0.087 0.000 0.970 4208 S CA 0.208 58.284 58.200 -0.208 0.000 0.912 4208 S CB 0.077 62.899 63.200 -0.631 0.000 0.790 4208 S HN 0.639 nan 8.310 nan 0.000 0.504 4209 Q N 0.394 120.166 119.800 -0.045 0.000 2.086 4209 Q HA 0.355 4.695 4.340 0.000 0.000 0.220 4209 Q C 0.613 176.620 176.000 0.012 0.000 0.792 4209 Q CA 0.025 55.819 55.803 -0.016 0.000 1.062 4209 Q CB 1.059 29.777 28.738 -0.033 0.000 1.198 4209 Q HN 0.622 nan 8.270 nan 0.000 0.466 4210 G N 1.541 110.360 108.800 0.032 0.000 2.176 4210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 4210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 4210 G C -0.181 174.754 174.900 0.058 0.000 1.024 4210 G CA 0.184 45.313 45.100 0.047 0.000 0.755 4210 G HN 0.263 nan 8.290 nan 0.000 0.507 4211 L N -0.529 120.731 121.223 0.061 0.000 2.334 4211 L HA 0.632 4.972 4.340 0.000 0.000 0.276 4211 L C 0.892 177.834 176.870 0.120 0.000 1.014 4211 L CA -1.148 53.760 54.840 0.114 0.000 0.815 4211 L CB 1.544 43.685 42.059 0.137 0.000 1.268 4211 L HN 0.056 nan 8.230 nan 0.000 0.428 4212 R N 1.836 122.425 120.500 0.149 0.000 2.297 4212 R HA 0.743 5.083 4.340 0.000 0.000 0.308 4212 R C -0.664 175.737 176.300 0.169 0.000 1.029 4212 R CA -0.406 55.767 56.100 0.123 0.000 0.929 4212 R CB 1.524 31.873 30.300 0.082 0.000 1.046 4212 R HN 0.703 nan 8.270 nan 0.000 0.461 4213 A N 1.459 124.348 122.820 0.116 0.000 2.498 4213 A HA 0.848 5.168 4.320 0.000 0.000 0.298 4213 A C -0.771 176.852 177.584 0.064 0.000 1.075 4213 A CA -0.644 51.459 52.037 0.111 0.000 0.714 4213 A CB 2.298 21.332 19.000 0.057 0.000 1.299 4213 A HN 0.760 nan 8.150 nan 0.000 0.407 4214 G N -0.044 108.790 108.800 0.056 0.000 2.692 4214 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 4214 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 4214 G C -1.335 173.579 174.900 0.024 0.000 1.423 4214 G CA -0.412 44.704 45.100 0.026 0.000 0.843 4214 G HN 0.868 nan 8.290 nan 0.000 0.486 4215 M N 1.445 121.052 119.600 0.011 0.000 2.365 4215 M HA 0.599 5.079 4.480 0.000 0.000 0.287 4215 M C -1.881 174.423 176.300 0.005 0.000 1.154 4215 M CA -0.824 54.483 55.300 0.011 0.000 0.941 4215 M CB 2.266 34.872 32.600 0.009 0.000 1.704 4215 M HN 0.643 nan 8.290 nan 0.000 0.479 4216 V N 3.451 123.370 119.914 0.008 0.000 3.040 4216 V HA 1.054 5.174 4.120 0.000 0.000 0.312 4216 V C -1.649 174.453 176.094 0.014 0.000 1.115 4216 V CA -0.080 62.225 62.300 0.009 0.000 0.998 4216 V CB 2.133 33.959 31.823 0.005 0.000 1.042 4216 V HN 1.060 nan 8.190 nan 0.000 0.433 4217 A N 2.959 125.790 122.820 0.018 0.000 2.604 4217 A HA 0.875 5.195 4.320 0.000 0.000 0.295 4217 A C -0.380 177.219 177.584 0.025 0.000 1.067 4217 A CA -0.141 51.908 52.037 0.019 0.000 0.683 4217 A CB 1.610 20.620 19.000 0.017 0.000 1.281 4217 A HN 1.731 nan 8.150 nan 0.000 0.407 4218 G N -0.037 108.776 108.800 0.022 0.000 2.348 4218 G HA2 0.542 4.502 3.960 0.000 0.000 0.312 4218 G HA3 0.542 4.502 3.960 0.000 0.000 0.312 4218 G C -0.516 174.395 174.900 0.018 0.000 1.126 4218 G CA -0.398 44.716 45.100 0.023 0.000 0.865 4218 G HN 1.004 nan 8.290 nan 0.000 0.474 4219 V N 3.356 123.283 119.914 0.022 0.000 2.470 4219 V HA 0.123 4.243 4.120 0.000 0.000 0.276 4219 V C 1.239 177.337 176.094 0.007 0.000 1.040 4219 V CA 0.061 62.370 62.300 0.014 0.000 1.008 4219 V CB 0.779 32.611 31.823 0.016 0.000 0.990 4219 V HN 0.759 nan 8.190 nan 0.000 0.477 4220 I N 3.403 123.979 120.570 0.009 0.000 3.974 4220 I HA 0.672 4.842 4.170 0.000 0.000 0.334 4220 I C -0.051 176.073 176.117 0.012 0.000 1.437 4220 I CA -0.021 61.284 61.300 0.008 0.000 1.113 4220 I CB 1.049 39.056 38.000 0.013 0.000 1.063 4220 I HN 0.422 nan 8.210 nan 0.000 0.400 4221 V N 0.859 120.779 119.914 0.009 0.000 3.062 4221 V HA 0.318 4.438 4.120 0.000 0.000 0.261 4221 V C -2.077 174.018 176.094 0.002 0.000 1.772 4221 V CA -0.651 61.655 62.300 0.009 0.000 0.967 4221 V CB 2.114 33.948 31.823 0.017 0.000 1.331 4221 V HN 0.415 nan 8.190 nan 0.000 0.459 4222 N N 4.488 123.189 118.700 0.001 0.000 2.442 4222 N HA 0.431 5.171 4.740 0.000 0.000 0.274 4222 N C 0.680 176.194 175.510 0.007 0.000 1.002 4222 N CA -0.633 52.413 53.050 -0.007 0.000 0.910 4222 N CB 1.903 40.380 38.487 -0.017 0.000 1.244 4222 N HN 0.648 nan 8.380 nan 0.000 0.492 4223 R N 0.769 121.280 120.500 0.018 0.000 2.193 4223 R HA -0.065 4.275 4.340 0.000 0.000 0.229 4223 R C 1.446 177.769 176.300 0.039 0.000 1.110 4223 R CA 1.233 57.356 56.100 0.039 0.000 0.988 4223 R CB -0.880 29.469 30.300 0.081 0.000 0.871 4223 R HN 0.691 nan 8.270 nan 0.000 0.458 4224 T N -2.746 111.822 114.554 0.024 0.000 3.163 4224 T HA -0.005 4.345 4.350 0.000 0.000 0.260 4224 T C 1.468 176.181 174.700 0.021 0.000 1.156 4224 T CA 0.733 62.847 62.100 0.023 0.000 1.072 4224 T CB 0.199 69.075 68.868 0.012 0.000 0.937 4224 T HN 0.276 nan 8.240 nan 0.000 0.528 4225 Q N 0.192 120.003 119.800 0.019 0.000 2.620 4225 Q HA 0.259 4.599 4.340 0.000 0.000 0.232 4225 Q C 0.655 176.669 176.000 0.023 0.000 0.836 4225 Q CA -0.067 55.747 55.803 0.018 0.000 0.938 4225 Q CB 0.630 29.376 28.738 0.013 0.000 1.242 4225 Q HN 0.768 nan 8.270 nan 0.000 0.624 4226 Q N -0.469 119.346 119.800 0.025 0.000 2.511 4226 Q HA 0.468 4.808 4.340 0.000 0.000 0.289 4226 Q C -1.211 174.808 176.000 0.031 0.000 1.021 4226 Q CA -0.745 55.077 55.803 0.031 0.000 0.785 4226 Q CB 1.908 30.663 28.738 0.030 0.000 1.472 4226 Q HN -0.080 nan 8.270 nan 0.000 0.411 4240 H N 1.262 120.322 119.070 -0.016 0.000 2.267 4240 H HA 0.013 4.569 4.556 0.000 0.000 0.297 4240 H C 2.535 177.853 175.328 -0.018 0.000 1.080 4240 H CA 1.358 57.395 56.048 -0.017 0.000 1.278 4240 H CB -0.093 29.659 29.762 -0.016 0.000 1.365 4240 H HN 0.484 nan 8.280 nan 0.000 0.489 4241 A N 0.747 123.642 122.820 0.125 0.000 1.903 4241 A HA -0.215 4.105 4.320 0.000 0.000 0.219 4241 A C 2.660 180.265 177.584 0.034 0.000 1.191 4241 A CA 2.160 54.232 52.037 0.058 0.000 0.638 4241 A CB -1.037 17.985 19.000 0.036 0.000 0.823 4241 A HN 0.229 nan 8.150 nan 0.000 0.451 4242 V N 0.017 119.947 119.914 0.026 0.000 2.295 4242 V HA -0.282 3.838 4.120 0.000 0.000 0.246 4242 V C 2.413 178.512 176.094 0.010 0.000 1.049 4242 V CA 2.384 64.689 62.300 0.008 0.000 1.024 4242 V CB -0.742 31.078 31.823 -0.006 0.000 0.648 4242 V HN 0.563 nan 8.190 nan 0.000 0.447 4243 K N -0.228 120.187 120.400 0.025 0.000 2.147 4243 K HA -0.051 4.269 4.320 0.000 0.000 0.205 4243 K C 2.039 178.641 176.600 0.003 0.000 1.049 4243 K CA 1.366 57.663 56.287 0.016 0.000 0.936 4243 K CB -0.252 32.268 32.500 0.033 0.000 0.722 4243 K HN 0.419 nan 8.250 nan 0.000 0.446 4244 I N 0.295 120.870 120.570 0.007 0.000 2.252 4244 I HA -0.230 3.940 4.170 0.000 0.000 0.245 4244 I C 2.338 178.449 176.117 -0.011 0.000 1.102 4244 I CA 0.796 62.090 61.300 -0.009 0.000 1.385 4244 I CB -0.212 37.784 38.000 -0.007 0.000 1.064 4244 I HN -0.033 nan 8.210 nan 0.000 0.414 4245 V N 0.576 120.488 119.914 -0.004 0.000 2.515 4245 V HA -0.189 3.932 4.120 0.000 0.000 0.250 4245 V C 2.326 178.414 176.094 -0.010 0.000 1.058 4245 V CA 1.552 63.848 62.300 -0.006 0.000 1.064 4245 V CB 0.156 31.980 31.823 0.001 0.000 0.675 4245 V HN 0.207 nan 8.190 nan 0.000 0.461 4246 V N 0.017 119.925 119.914 -0.010 0.000 2.323 4246 V HA -0.168 3.952 4.120 0.000 0.000 0.244 4246 V C 2.490 178.575 176.094 -0.015 0.000 1.041 4246 V CA 2.108 64.401 62.300 -0.012 0.000 1.025 4246 V CB -0.664 31.152 31.823 -0.011 0.000 0.656 4246 V HN 0.665 nan 8.190 nan 0.000 0.451 4247 E N 1.105 121.295 120.200 -0.017 0.000 2.110 4247 E HA -0.159 4.191 4.350 0.000 0.000 0.193 4247 E C 2.045 178.630 176.600 -0.025 0.000 0.988 4247 E CA 1.626 58.014 56.400 -0.021 0.000 0.804 4247 E CB -0.414 29.272 29.700 -0.025 0.000 0.745 4247 E HN 0.504 nan 8.360 nan 0.000 0.458 4248 A N 0.736 123.540 122.820 -0.026 0.000 1.930 4248 A HA 0.048 4.368 4.320 0.000 0.000 0.217 4248 A C 2.447 180.014 177.584 -0.029 0.000 1.175 4248 A CA 1.781 53.799 52.037 -0.031 0.000 0.627 4248 A CB -0.962 18.020 19.000 -0.031 0.000 0.815 4248 A HN 0.389 nan 8.150 nan 0.000 0.443 4249 A N -0.249 122.557 122.820 -0.025 0.000 1.908 4249 A HA -0.194 4.126 4.320 0.000 0.000 0.218 4249 A C 2.230 179.798 177.584 -0.026 0.000 1.181 4249 A CA 1.753 53.774 52.037 -0.027 0.000 0.627 4249 A CB -0.537 18.448 19.000 -0.024 0.000 0.818 4249 A HN 0.534 nan 8.150 nan 0.000 0.445 4250 R N -0.450 120.037 120.500 -0.022 0.000 2.103 4250 R HA -0.157 4.184 4.340 0.000 0.000 0.242 4250 R C 2.207 178.494 176.300 -0.022 0.000 1.142 4250 R CA 1.867 57.955 56.100 -0.020 0.000 0.960 4250 R CB -0.194 30.096 30.300 -0.018 0.000 0.858 4250 R HN 0.528 nan 8.270 nan 0.000 0.439 4251 R N -0.336 120.149 120.500 -0.025 0.000 2.280 4251 R HA 0.010 4.350 4.340 0.000 0.000 0.207 4251 R C 1.548 177.832 176.300 -0.026 0.000 1.043 4251 R CA 0.625 56.709 56.100 -0.026 0.000 1.006 4251 R CB 0.174 30.454 30.300 -0.034 0.000 0.885 4251 R HN 0.268 nan 8.270 nan 0.000 0.467 4252 L N -0.024 121.183 121.223 -0.027 0.000 2.664 4252 L HA 0.153 4.493 4.340 0.000 0.000 0.233 4252 L C 0.270 177.124 176.870 -0.026 0.000 1.113 4252 L CA -0.381 54.444 54.840 -0.026 0.000 0.896 4252 L CB 0.127 42.168 42.059 -0.029 0.000 1.163 4252 L HN 0.027 nan 8.230 nan 0.000 0.497 4253 L N 0.000 121.208 121.223 -0.026 0.000 2.949 4253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4253 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 4253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502