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 2hn9_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 RTQQEIPXXX 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 0.000 176.581 176.600 -0.032 0.000 0.988 4003 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 4003 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 4004 S N 1.212 116.884 115.700 -0.047 0.000 2.626 4004 S HA 0.359 4.836 4.470 0.010 0.000 0.275 4004 S C -1.008 173.569 174.600 -0.040 0.000 1.175 4004 S CA -0.488 57.681 58.200 -0.053 0.000 0.982 4004 S CB 1.425 64.559 63.200 -0.109 0.000 1.093 4004 S HN 0.216 nan 8.310 nan 0.000 0.472 4005 D N 2.055 122.445 120.400 -0.017 0.000 2.349 4005 D HA 0.112 4.758 4.640 0.010 0.000 0.224 4005 D C 0.893 177.201 176.300 0.013 0.000 1.029 4005 D CA 0.881 54.881 54.000 -0.001 0.000 0.879 4005 D CB 0.507 41.311 40.800 0.007 0.000 0.906 4005 D HN 0.495 nan 8.370 nan 0.000 0.528 4006 V N -2.756 117.160 119.914 0.004 0.000 3.001 4006 V HA 0.372 4.499 4.120 0.010 0.000 0.314 4006 V C 0.788 176.888 176.094 0.010 0.000 1.099 4006 V CA -1.009 61.311 62.300 0.035 0.000 0.989 4006 V CB 1.707 33.551 31.823 0.036 0.000 1.040 4006 V HN -0.182 nan 8.190 nan 0.000 0.434 4007 F N 0.812 120.694 119.950 -0.112 0.000 2.325 4007 F HA 0.088 4.622 4.527 0.011 0.000 0.299 4007 F C 1.794 177.332 175.800 -0.437 0.000 1.090 4007 F CA 2.277 60.110 58.000 -0.279 0.000 1.392 4007 F CB 0.110 38.904 39.000 -0.343 0.000 1.053 4007 F HN 0.845 nan 8.300 nan 0.000 0.521 4008 H N -1.970 117.100 119.070 0.000 0.000 2.657 4008 H HA 0.245 4.808 4.556 0.011 0.000 0.262 4008 H C 1.930 177.211 175.328 -0.079 0.000 0.965 4008 H CA 0.633 56.655 56.048 -0.044 0.000 1.184 4008 H CB -0.086 29.668 29.762 -0.013 0.000 1.443 4008 H HN 0.063 nan 8.280 nan 0.000 0.462 4009 L N -0.122 121.094 121.223 -0.012 0.000 2.313 4009 L HA 0.145 4.491 4.340 0.010 0.000 0.214 4009 L C 1.110 178.065 176.870 0.142 0.000 1.119 4009 L CA 0.796 55.658 54.840 0.037 0.000 0.809 4009 L CB -0.237 41.805 42.059 -0.029 0.000 0.933 4009 L HN 0.555 nan 8.230 nan 0.000 0.449 4010 G N 1.186 109.969 108.800 -0.028 0.000 2.225 4010 G HA2 -0.257 3.709 3.960 0.010 0.000 0.264 4010 G HA3 -0.257 3.709 3.960 0.010 0.000 0.264 4010 G C -0.224 174.712 174.900 0.059 0.000 1.060 4010 G CA -0.044 45.024 45.100 -0.054 0.000 0.833 4010 G HN 0.228 nan 8.290 nan 0.000 0.498 4011 L N 0.236 121.473 121.223 0.024 0.000 2.370 4011 L HA 0.779 5.125 4.340 0.010 0.000 0.266 4011 L C 0.851 177.725 176.870 0.007 0.000 1.002 4011 L CA -0.603 54.253 54.840 0.026 0.000 0.818 4011 L CB 2.330 44.411 42.059 0.037 0.000 1.325 4011 L HN 0.357 nan 8.230 nan 0.000 0.418 4012 T N -2.709 111.848 114.554 0.005 0.000 2.944 4012 T HA 0.274 4.630 4.350 0.010 0.000 0.284 4012 T C 0.730 175.433 174.700 0.005 0.000 1.010 4012 T CA -0.764 61.337 62.100 0.001 0.000 1.025 4012 T CB 2.015 70.881 68.868 -0.004 0.000 1.079 4012 T HN 0.639 nan 8.240 nan 0.000 0.516 4013 K N 0.463 120.866 120.400 0.005 0.000 2.097 4013 K HA -0.172 4.154 4.320 0.010 0.000 0.206 4013 K C 2.085 178.685 176.600 0.001 0.000 1.049 4013 K CA 1.553 57.843 56.287 0.005 0.000 0.933 4013 K CB -0.300 32.204 32.500 0.006 0.000 0.717 4013 K HN 0.686 nan 8.250 nan 0.000 0.442 4014 N N 1.033 119.733 118.700 -0.001 0.000 2.223 4014 N HA -0.156 4.590 4.740 0.010 0.000 0.185 4014 N C 1.093 176.599 175.510 -0.006 0.000 1.016 4014 N CA 1.539 54.587 53.050 -0.004 0.000 0.863 4014 N CB -0.035 38.449 38.487 -0.006 0.000 0.983 4014 N HN 0.168 nan 8.380 nan 0.000 0.429 4015 D N -0.263 120.133 120.400 -0.006 0.000 2.182 4015 D HA -0.125 4.521 4.640 0.010 0.000 0.201 4015 D C 1.536 177.833 176.300 -0.005 0.000 0.986 4015 D CA 0.749 54.744 54.000 -0.009 0.000 0.847 4015 D CB -0.119 40.678 40.800 -0.005 0.000 0.942 4015 D HN 0.283 nan 8.370 nan 0.000 0.467 4016 L N 0.320 121.542 121.223 -0.001 0.000 2.313 4016 L HA -0.002 4.345 4.340 0.010 0.000 0.214 4016 L C 0.804 177.671 176.870 -0.004 0.000 1.119 4016 L CA 0.575 55.415 54.840 -0.000 0.000 0.809 4016 L CB -0.288 41.770 42.059 -0.002 0.000 0.933 4016 L HN -0.041 nan 8.230 nan 0.000 0.449 4017 Q N -0.124 119.673 119.800 -0.005 0.000 2.468 4017 Q HA -0.257 4.090 4.340 0.010 0.000 0.289 4017 Q C 1.190 177.186 176.000 -0.006 0.000 1.299 4017 Q CA 0.917 56.717 55.803 -0.005 0.000 0.838 4017 Q CB -2.176 26.560 28.738 -0.004 0.000 1.195 4017 Q HN 0.678 nan 8.270 nan 0.000 0.456 4018 G N -1.973 106.822 108.800 -0.008 0.000 2.159 4018 G HA2 -0.257 3.709 3.960 0.010 0.000 0.256 4018 G HA3 -0.257 3.709 3.960 0.010 0.000 0.256 4018 G C 0.323 175.213 174.900 -0.018 0.000 0.977 4018 G CA 0.417 45.511 45.100 -0.011 0.000 0.652 4018 G HN 1.208 nan 8.290 nan 0.000 0.531 4019 A N -0.369 122.439 122.820 -0.020 0.000 2.477 4019 A HA 0.631 4.957 4.320 0.010 0.000 0.246 4019 A C 0.984 178.535 177.584 -0.055 0.000 1.078 4019 A CA 1.162 53.179 52.037 -0.033 0.000 0.770 4019 A CB 0.299 19.282 19.000 -0.028 0.000 1.011 4019 A HN 0.547 nan 8.150 nan 0.000 0.494 4020 Q N 0.853 120.609 119.800 -0.073 0.000 2.164 4020 Q HA 0.337 4.683 4.340 0.010 0.000 0.226 4020 Q C -0.640 175.258 176.000 -0.170 0.000 0.813 4020 Q CA 0.013 55.755 55.803 -0.102 0.000 0.978 4020 Q CB 0.790 29.488 28.738 -0.066 0.000 1.149 4020 Q HN 0.724 nan 8.270 nan 0.000 0.489 4021 L N 0.594 121.719 121.223 -0.163 0.000 2.386 4021 L HA 0.827 5.173 4.340 0.010 0.000 0.271 4021 L C -1.751 175.000 176.870 -0.198 0.000 0.993 4021 L CA -0.688 54.029 54.840 -0.205 0.000 0.819 4021 L CB 1.746 43.735 42.059 -0.116 0.000 1.294 4021 L HN -0.077 nan 8.230 nan 0.000 0.414 4022 A N 5.615 128.269 122.820 -0.277 0.000 2.356 4022 A HA 0.699 5.025 4.320 0.010 0.000 0.310 4022 A C -0.950 176.616 177.584 -0.029 0.000 1.075 4022 A CA -0.543 51.413 52.037 -0.136 0.000 0.746 4022 A CB 1.055 19.975 19.000 -0.134 0.000 1.221 4022 A HN 0.668 nan 8.150 nan 0.000 0.443 4023 I N 2.624 123.206 120.570 0.019 0.000 2.342 4023 I HA 0.330 4.506 4.170 0.010 0.000 0.291 4023 I C -0.128 176.039 176.117 0.084 0.000 1.010 4023 I CA -0.500 60.829 61.300 0.047 0.000 1.308 4023 I CB 1.637 39.653 38.000 0.027 0.000 1.400 4023 I HN 0.453 nan 8.210 nan 0.000 0.488 4024 V N 5.768 125.746 119.914 0.108 0.000 2.276 4024 V HA 0.476 4.603 4.120 0.010 0.000 0.268 4024 V C -2.466 173.679 176.094 0.085 0.000 1.032 4024 V CA -1.885 60.490 62.300 0.125 0.000 0.810 4024 V CB 0.213 32.146 31.823 0.183 0.000 1.060 4024 V HN 0.465 nan 8.190 nan 0.000 0.446 4025 P HA 0.305 nan 4.420 nan 0.000 0.276 4025 P C 0.975 178.301 177.300 0.043 0.000 1.261 4025 P CA 0.286 63.410 63.100 0.040 0.000 0.800 4025 P CB 1.745 33.457 31.700 0.019 0.000 1.066 4026 G N -0.398 108.416 108.800 0.023 0.000 2.411 4026 G HA2 -0.066 3.900 3.960 0.010 0.000 0.213 4026 G HA3 -0.066 3.900 3.960 0.010 0.000 0.213 4026 G C 0.258 175.154 174.900 -0.006 0.000 1.166 4026 G CA 0.426 45.533 45.100 0.012 0.000 0.802 4026 G HN 0.502 nan 8.290 nan 0.000 0.533 4027 D N 0.554 120.948 120.400 -0.011 0.000 2.280 4027 D HA 0.251 4.897 4.640 0.010 0.000 0.243 4027 D C -1.098 175.193 176.300 -0.015 0.000 1.129 4027 D CA -2.465 51.521 54.000 -0.025 0.000 0.848 4027 D CB 2.152 42.934 40.800 -0.030 0.000 1.107 4027 D HN -0.003 nan 8.370 nan 0.000 0.471 4028 P HA -0.146 nan 4.420 nan 0.000 0.218 4028 P C 0.582 177.884 177.300 0.004 0.000 1.148 4028 P CA 1.039 64.145 63.100 0.011 0.000 0.822 4028 P CB 0.384 32.084 31.700 -0.001 0.000 0.784 4029 E N -0.496 119.694 120.200 -0.018 0.000 2.338 4029 E HA -0.084 4.272 4.350 0.010 0.000 0.197 4029 E C 1.637 178.202 176.600 -0.059 0.000 1.007 4029 E CA 0.450 56.833 56.400 -0.028 0.000 0.849 4029 E CB -0.127 29.555 29.700 -0.030 0.000 0.774 4029 E HN 0.196 nan 8.360 nan 0.000 0.506 4030 R N 0.101 120.564 120.500 -0.061 0.000 2.362 4030 R HA 0.106 4.452 4.340 0.010 0.000 0.227 4030 R C 1.935 178.159 176.300 -0.127 0.000 0.905 4030 R CA 0.122 56.170 56.100 -0.086 0.000 1.067 4030 R CB -0.213 30.052 30.300 -0.058 0.000 1.078 4030 R HN 0.064 nan 8.270 nan 0.000 0.516 4031 V N 1.319 121.157 119.914 -0.126 0.000 2.295 4031 V HA -0.232 3.894 4.120 0.010 0.000 0.246 4031 V C 2.446 178.258 176.094 -0.470 0.000 1.049 4031 V CA 2.068 64.266 62.300 -0.171 0.000 1.024 4031 V CB -0.370 31.439 31.823 -0.023 0.000 0.648 4031 V HN 0.342 nan 8.190 nan 0.000 0.447 4032 E N 0.355 120.152 120.200 -0.672 0.000 2.085 4032 E HA -0.273 4.084 4.350 0.010 0.000 0.194 4032 E C 2.252 178.462 176.600 -0.650 0.000 0.994 4032 E CA 1.518 57.252 56.400 -1.110 0.000 0.801 4032 E CB -0.059 29.197 29.700 -0.741 0.000 0.743 4032 E HN 0.592 nan 8.360 nan 0.000 0.453 4033 K N 0.112 120.294 120.400 -0.364 0.000 2.032 4033 K HA -0.160 4.166 4.320 0.010 0.000 0.209 4033 K C 2.223 178.705 176.600 -0.196 0.000 1.048 4033 K CA 1.702 57.852 56.287 -0.228 0.000 0.927 4033 K CB -0.190 32.220 32.500 -0.149 0.000 0.712 4033 K HN 0.252 nan 8.250 nan 0.000 0.441 4034 I N 0.871 121.328 120.570 -0.188 0.000 2.252 4034 I HA -0.221 3.955 4.170 0.010 0.000 0.245 4034 I C 2.509 178.551 176.117 -0.125 0.000 1.102 4034 I CA 0.959 62.185 61.300 -0.123 0.000 1.385 4034 I CB -0.356 37.594 38.000 -0.084 0.000 1.064 4034 I HN 0.128 nan 8.210 nan 0.000 0.414 4035 A N 0.815 123.516 122.820 -0.199 0.000 1.972 4035 A HA -0.109 4.217 4.320 0.010 0.000 0.219 4035 A C 2.469 179.989 177.584 -0.108 0.000 1.169 4035 A CA 1.633 53.592 52.037 -0.131 0.000 0.635 4035 A CB -0.740 18.165 19.000 -0.158 0.000 0.810 4035 A HN 0.423 nan 8.150 nan 0.000 0.446 4036 A N -0.598 122.107 122.820 -0.192 0.000 2.172 4036 A HA 0.105 4.431 4.320 0.010 0.000 0.216 4036 A C 1.887 179.435 177.584 -0.059 0.000 1.154 4036 A CA 1.077 53.044 52.037 -0.117 0.000 0.701 4036 A CB -0.480 18.429 19.000 -0.151 0.000 0.789 4036 A HN 0.485 nan 8.150 nan 0.000 0.465 4037 L N -1.419 119.769 121.223 -0.057 0.000 2.492 4037 L HA 0.143 4.489 4.340 0.010 0.000 0.223 4037 L C 1.023 177.885 176.870 -0.014 0.000 1.132 4037 L CA 0.073 54.893 54.840 -0.032 0.000 0.850 4037 L CB -0.211 41.828 42.059 -0.033 0.000 0.966 4037 L HN 0.411 nan 8.230 nan 0.000 0.454 4038 M N -1.470 118.127 119.600 -0.005 0.000 2.849 4038 M HA 0.290 4.776 4.480 0.010 0.000 0.299 4038 M C -0.654 175.661 176.300 0.024 0.000 1.223 4038 M CA -0.908 54.399 55.300 0.011 0.000 0.856 4038 M CB 1.233 33.844 32.600 0.017 0.000 1.680 4038 M HN -0.192 nan 8.290 nan 0.000 0.506 4039 D N 1.300 121.717 120.400 0.027 0.000 2.341 4039 D HA 0.135 4.781 4.640 0.010 0.000 0.245 4039 D C -0.374 175.955 176.300 0.049 0.000 1.106 4039 D CA 0.164 54.183 54.000 0.032 0.000 0.905 4039 D CB 0.558 41.372 40.800 0.022 0.000 1.202 4039 D HN 0.428 nan 8.370 nan 0.000 0.426 4040 K N -0.204 120.228 120.400 0.053 0.000 3.451 4040 K HA -0.139 4.187 4.320 0.010 0.000 0.273 4040 K C -2.323 174.338 176.600 0.101 0.000 0.944 4040 K CA 0.068 56.392 56.287 0.062 0.000 0.734 4040 K CB -1.265 31.259 32.500 0.040 0.000 1.437 4040 K HN 0.371 nan 8.250 nan 0.000 0.454 4041 P HA 0.150 nan 4.420 nan 0.000 0.276 4041 P C -0.390 177.098 177.300 0.315 0.000 1.235 4041 P CA -0.125 63.159 63.100 0.307 0.000 0.772 4041 P CB 1.290 33.195 31.700 0.342 0.000 0.871 4042 V N 4.206 124.227 119.914 0.179 0.000 2.577 4042 V HA 0.263 4.389 4.120 0.010 0.000 0.303 4042 V C 0.437 176.138 176.094 -0.656 0.000 1.042 4042 V CA -0.920 61.255 62.300 -0.208 0.000 0.872 4042 V CB 1.980 33.732 31.823 -0.119 0.000 0.998 4042 V HN 0.486 nan 8.190 nan 0.000 0.423 4043 K N 3.500 123.054 120.400 -1.410 0.000 2.412 4043 K HA 0.367 4.693 4.320 0.010 0.000 0.281 4043 K C 0.198 176.399 176.600 -0.665 0.000 1.027 4043 K CA -0.059 55.250 56.287 -1.630 0.000 0.989 4043 K CB 0.724 32.361 32.500 -1.439 0.000 0.935 4043 K HN 0.642 nan 8.250 nan 0.000 0.475 4044 L N 2.598 123.557 121.223 -0.441 0.000 2.347 4044 L HA 0.360 4.707 4.340 0.010 0.000 0.196 4044 L C 0.398 177.194 176.870 -0.123 0.000 1.072 4044 L CA 0.110 54.834 54.840 -0.194 0.000 0.817 4044 L CB 0.342 42.352 42.059 -0.081 0.000 1.029 4044 L HN 0.743 nan 8.230 nan 0.000 0.478 4045 A N -1.075 121.694 122.820 -0.084 0.000 2.608 4045 A HA 0.638 4.964 4.320 0.010 0.000 0.292 4045 A C -1.194 176.353 177.584 -0.062 0.000 1.066 4045 A CA -0.284 51.721 52.037 -0.053 0.000 0.676 4045 A CB 1.764 20.825 19.000 0.102 0.000 1.277 4045 A HN -0.128 nan 8.150 nan 0.000 0.413 4046 S N 0.798 116.350 115.700 -0.247 0.000 2.737 4046 S HA 0.607 5.083 4.470 0.010 0.000 0.269 4046 S C -1.670 172.685 174.600 -0.408 0.000 1.150 4046 S CA -0.472 57.623 58.200 -0.175 0.000 1.077 4046 S CB 0.150 63.295 63.200 -0.091 0.000 1.075 4046 S HN 0.688 nan 8.310 nan 0.000 0.476 4047 H N 3.722 122.873 119.070 0.135 0.000 2.782 4047 H HA 0.532 5.095 4.556 0.010 0.000 0.347 4047 H C 0.590 176.020 175.328 0.171 0.000 1.038 4047 H CA -0.479 55.653 56.048 0.139 0.000 1.255 4047 H CB 1.501 31.354 29.762 0.151 0.000 1.623 4047 H HN 0.747 nan 8.280 nan 0.000 0.525 4048 R N 0.543 121.151 120.500 0.180 0.000 3.835 4048 R HA -0.224 4.122 4.340 0.010 0.000 0.455 4048 R C 1.083 177.309 176.300 -0.123 0.000 0.241 4048 R CA 1.806 57.926 56.100 0.033 0.000 1.439 4048 R CB -0.785 29.555 30.300 0.067 0.000 0.987 4048 R HN 0.751 nan 8.270 nan 0.000 0.570 4049 E N 2.159 122.106 120.200 -0.422 0.000 2.476 4049 E HA 0.010 4.366 4.350 0.010 0.000 0.191 4049 E C -0.150 176.174 176.600 -0.459 0.000 1.064 4049 E CA 0.652 56.775 56.400 -0.463 0.000 0.866 4049 E CB 0.061 29.453 29.700 -0.513 0.000 0.952 4049 E HN 0.373 nan 8.360 nan 0.000 0.492 4050 F N 1.657 121.658 119.950 0.083 0.000 2.291 4050 F HA 0.298 4.830 4.527 0.009 0.000 0.368 4050 F C 0.154 176.015 175.800 0.100 0.000 1.085 4050 F CA -0.739 57.321 58.000 0.099 0.000 1.165 4050 F CB 1.333 40.410 39.000 0.128 0.000 1.429 4050 F HN -0.311 nan 8.300 nan 0.000 0.503 4051 T N 1.885 116.572 114.554 0.222 0.000 2.795 4051 T HA 0.481 4.837 4.350 0.010 0.000 0.282 4051 T C -0.173 174.680 174.700 0.256 0.000 0.980 4051 T CA -0.715 61.506 62.100 0.203 0.000 1.012 4051 T CB 1.122 70.093 68.868 0.171 0.000 0.936 4051 T HN 0.524 nan 8.240 nan 0.000 0.457 4052 S N 2.187 118.040 115.700 0.255 0.000 2.521 4052 S HA 0.758 5.234 4.470 0.010 0.000 0.295 4052 S C -1.640 173.130 174.600 0.284 0.000 1.098 4052 S CA -1.026 57.328 58.200 0.258 0.000 0.999 4052 S CB 1.190 64.493 63.200 0.171 0.000 1.034 4052 S HN 0.657 nan 8.310 nan 0.000 0.483 4053 W N 1.257 122.577 121.300 0.033 0.000 2.844 4053 W HA 0.646 5.312 4.660 0.010 0.000 0.340 4053 W C 0.224 176.752 176.519 0.015 0.000 1.093 4053 W CA -0.808 56.549 57.345 0.020 0.000 1.212 4053 W CB 1.886 31.355 29.460 0.015 0.000 1.422 4053 W HN 0.751 nan 8.180 nan 0.000 0.515 4054 R N 1.700 122.309 120.500 0.182 0.000 2.604 4054 R HA 0.889 5.236 4.340 0.010 0.000 0.287 4054 R C -0.642 175.752 176.300 0.158 0.000 0.970 4054 R CA -0.326 55.846 56.100 0.121 0.000 0.946 4054 R CB 1.366 31.691 30.300 0.041 0.000 1.127 4054 R HN 0.635 nan 8.270 nan 0.000 0.473 4055 A N 2.278 125.165 122.820 0.111 0.000 2.567 4055 A HA 0.441 4.767 4.320 0.010 0.000 0.289 4055 A C -1.633 175.984 177.584 0.054 0.000 1.177 4055 A CA -0.711 51.384 52.037 0.098 0.000 0.694 4055 A CB 1.778 20.840 19.000 0.104 0.000 1.292 4055 A HN 0.735 nan 8.150 nan 0.000 0.425 4056 E N -0.457 119.769 120.200 0.043 0.000 2.222 4056 E HA 0.612 4.968 4.350 0.010 0.000 0.267 4056 E C -2.206 174.405 176.600 0.018 0.000 0.884 4056 E CA -0.590 55.825 56.400 0.025 0.000 0.764 4056 E CB 1.752 31.465 29.700 0.022 0.000 1.169 4056 E HN 0.477 nan 8.360 nan 0.000 0.413 4057 L N 4.588 125.817 121.223 0.010 0.000 2.446 4057 L HA 0.318 4.664 4.340 0.010 0.000 0.268 4057 L C -1.246 175.624 176.870 0.001 0.000 0.975 4057 L CA -0.077 54.766 54.840 0.005 0.000 0.848 4057 L CB 1.364 43.424 42.059 0.001 0.000 1.225 4057 L HN 0.684 nan 8.230 nan 0.000 0.410 4058 D N 4.326 124.726 120.400 0.002 0.000 2.708 4058 D HA -0.199 4.447 4.640 0.010 0.000 0.236 4058 D C 1.104 177.405 176.300 0.000 0.000 1.146 4058 D CA 1.487 55.487 54.000 0.000 0.000 0.662 4058 D CB -0.947 39.852 40.800 -0.002 0.000 1.059 4058 D HN 1.194 nan 8.370 nan 0.000 0.428 4059 G N -0.671 108.131 108.800 0.003 0.000 2.162 4059 G HA2 -0.348 3.618 3.960 0.010 0.000 0.260 4059 G HA3 -0.348 3.618 3.960 0.010 0.000 0.260 4059 G C 0.254 175.154 174.900 0.001 0.000 0.976 4059 G CA 0.739 45.841 45.100 0.003 0.000 0.655 4059 G HN 0.450 nan 8.290 nan 0.000 0.533 4060 K N 0.351 120.751 120.400 0.000 0.000 2.270 4060 K HA 0.693 5.019 4.320 0.010 0.000 0.255 4060 K C 0.372 176.972 176.600 -0.001 0.000 0.936 4060 K CA -0.126 56.159 56.287 -0.003 0.000 0.809 4060 K CB 1.990 34.486 32.500 -0.007 0.000 1.131 4060 K HN 0.468 nan 8.250 nan 0.000 0.427 4061 A N 2.404 125.223 122.820 -0.002 0.000 2.488 4061 A HA 0.369 4.695 4.320 0.010 0.000 0.249 4061 A C -0.225 177.356 177.584 -0.004 0.000 1.083 4061 A CA -0.138 51.900 52.037 0.001 0.000 0.768 4061 A CB 0.239 19.238 19.000 -0.001 0.000 1.017 4061 A HN 0.397 nan 8.150 nan 0.000 0.496 4062 V N 3.191 123.109 119.914 0.007 0.000 2.962 4062 V HA 0.483 4.609 4.120 0.010 0.000 0.313 4062 V C -0.459 175.649 176.094 0.023 0.000 1.099 4062 V CA -0.385 61.916 62.300 0.001 0.000 0.971 4062 V CB 1.992 33.816 31.823 0.002 0.000 1.028 4062 V HN 0.777 nan 8.190 nan 0.000 0.430 4063 I N 2.397 122.975 120.570 0.013 0.000 2.493 4063 I HA 0.575 4.751 4.170 0.010 0.000 0.298 4063 I C -0.653 175.502 176.117 0.064 0.000 0.998 4063 I CA -0.715 60.614 61.300 0.048 0.000 1.137 4063 I CB 2.090 40.108 38.000 0.031 0.000 1.310 4063 I HN 0.281 nan 8.210 nan 0.000 0.445 4064 V N 4.815 124.797 119.914 0.113 0.000 2.384 4064 V HA 0.448 4.574 4.120 0.010 0.000 0.287 4064 V C -0.711 175.475 176.094 0.152 0.000 1.020 4064 V CA -0.520 61.845 62.300 0.108 0.000 0.850 4064 V CB 1.484 33.352 31.823 0.075 0.000 0.987 4064 V HN 0.879 nan 8.190 nan 0.000 0.436 4065 C N 5.179 124.565 119.300 0.144 0.000 2.516 4065 C HA 0.668 5.134 4.460 0.010 0.000 0.338 4065 C C 0.551 175.651 174.990 0.183 0.000 1.132 4065 C CA -0.417 58.709 59.018 0.181 0.000 1.310 4065 C CB 0.949 28.798 27.740 0.182 0.000 1.898 4065 C HN 1.061 nan 8.230 nan 0.000 0.452 4066 S N 3.464 119.278 115.700 0.189 0.000 2.585 4066 S HA 0.355 4.831 4.470 0.010 0.000 0.273 4066 S C 0.944 175.690 174.600 0.244 0.000 1.339 4066 S CA 0.475 58.769 58.200 0.156 0.000 1.028 4066 S CB 1.241 64.496 63.200 0.092 0.000 0.906 4066 S HN 1.082 nan 8.310 nan 0.000 0.528 4067 T N -1.756 112.896 114.554 0.164 0.000 2.990 4067 T HA 0.532 4.889 4.350 0.010 0.000 0.250 4067 T C 1.182 175.919 174.700 0.062 0.000 1.041 4067 T CA 0.343 62.569 62.100 0.210 0.000 1.010 4067 T CB -0.838 68.108 68.868 0.130 0.000 1.003 4067 T HN 1.947 nan 8.240 nan 0.000 0.499 4068 G N 1.609 110.378 108.800 -0.052 0.000 2.782 4068 G HA2 -0.131 3.835 3.960 0.010 0.000 0.228 4068 G HA3 -0.131 3.835 3.960 0.010 0.000 0.228 4068 G C -0.586 174.283 174.900 -0.051 0.000 1.372 4068 G CA -0.476 44.553 45.100 -0.117 0.000 0.862 4068 G HN 0.646 nan 8.290 nan 0.000 0.547 4069 I N 2.217 122.752 120.570 -0.059 0.000 2.371 4069 I HA 0.525 4.701 4.170 0.010 0.000 0.290 4069 I C 1.087 177.192 176.117 -0.019 0.000 1.028 4069 I CA 1.102 62.383 61.300 -0.032 0.000 1.345 4069 I CB 0.599 38.575 38.000 -0.041 0.000 1.407 4069 I HN 1.964 nan 8.210 nan 0.000 0.501 4070 G N 3.913 112.710 108.800 -0.004 0.000 2.629 4070 G HA2 -0.081 3.886 3.960 0.010 0.000 0.686 4070 G HA3 -0.081 3.886 3.960 0.010 0.000 0.686 4070 G C 0.537 175.439 174.900 0.004 0.000 1.232 4070 G CA -0.488 44.612 45.100 -0.000 0.000 0.803 4070 G HN 0.910 nan 8.290 nan 0.000 0.638 4071 G N 0.535 109.335 108.800 0.000 0.000 2.476 4071 G HA2 0.004 3.970 3.960 0.010 0.000 0.218 4071 G HA3 0.004 3.970 3.960 0.010 0.000 0.218 4071 G C 0.161 175.063 174.900 0.004 0.000 1.164 4071 G CA 2.225 47.324 45.100 -0.001 0.000 0.768 4071 G HN 0.704 nan 8.290 nan 0.000 0.560 4072 P HA -0.126 nan 4.420 nan 0.000 0.215 4072 P C 2.467 179.787 177.300 0.034 0.000 1.157 4072 P CA 2.409 65.503 63.100 -0.009 0.000 0.868 4072 P CB -0.247 31.440 31.700 -0.022 0.000 0.788 4073 S N -2.059 113.676 115.700 0.059 0.000 2.402 4073 S HA -0.111 4.366 4.470 0.010 0.000 0.229 4073 S C 1.914 176.648 174.600 0.223 0.000 1.021 4073 S CA 1.751 60.048 58.200 0.163 0.000 0.974 4073 S CB -1.938 61.298 63.200 0.060 0.000 0.800 4073 S HN 0.091 nan 8.310 nan 0.000 0.484 4074 T N 3.029 117.647 114.554 0.107 0.000 2.746 4074 T HA -0.100 4.256 4.350 0.010 0.000 0.267 4074 T C 2.336 177.033 174.700 -0.005 0.000 1.039 4074 T CA 1.767 63.904 62.100 0.062 0.000 1.142 4074 T CB -0.731 68.141 68.868 0.007 0.000 0.866 4074 T HN 0.788 nan 8.240 nan 0.000 0.444 4075 S N 1.526 117.227 115.700 0.001 0.000 2.399 4075 S HA -0.073 4.403 4.470 0.010 0.000 0.231 4075 S C 2.036 176.635 174.600 -0.000 0.000 1.022 4075 S CA 0.586 58.788 58.200 0.004 0.000 0.983 4075 S CB -0.565 62.729 63.200 0.156 0.000 0.803 4075 S HN 0.285 nan 8.310 nan 0.000 0.480 4076 I N 2.890 123.452 120.570 -0.014 0.000 2.163 4076 I HA -0.040 4.137 4.170 0.010 0.000 0.240 4076 I C 3.129 179.132 176.117 -0.190 0.000 1.081 4076 I CA 1.186 62.418 61.300 -0.113 0.000 1.353 4076 I CB -2.003 35.869 38.000 -0.213 0.000 1.054 4076 I HN 0.429 nan 8.210 nan 0.000 0.407 4077 A N 0.701 123.410 122.820 -0.184 0.000 1.883 4077 A HA -0.161 4.166 4.320 0.010 0.000 0.217 4077 A C 2.549 180.098 177.584 -0.058 0.000 1.186 4077 A CA 2.117 54.052 52.037 -0.169 0.000 0.624 4077 A CB -1.044 17.996 19.000 0.067 0.000 0.822 4077 A HN 0.247 nan 8.150 nan 0.000 0.444 4078 V N 0.115 119.953 119.914 -0.127 0.000 2.307 4078 V HA -0.237 3.889 4.120 0.010 0.000 0.245 4078 V C 2.631 178.627 176.094 -0.163 0.000 1.045 4078 V CA 2.449 64.551 62.300 -0.330 0.000 1.024 4078 V CB -0.765 30.656 31.823 -0.670 0.000 0.651 4078 V HN 0.765 nan 8.190 nan 0.000 0.449 4079 E N 0.971 121.110 120.200 -0.102 0.000 2.058 4079 E HA -0.249 4.108 4.350 0.010 0.000 0.194 4079 E C 2.084 178.710 176.600 0.043 0.000 0.997 4079 E CA 2.036 58.432 56.400 -0.008 0.000 0.801 4079 E CB -0.315 29.410 29.700 0.042 0.000 0.746 4079 E HN 0.680 nan 8.360 nan 0.000 0.450 4080 E N -0.146 120.069 120.200 0.025 0.000 2.152 4080 E HA -0.093 4.264 4.350 0.010 0.000 0.192 4080 E C 2.274 178.914 176.600 0.067 0.000 0.983 4080 E CA 0.859 57.282 56.400 0.039 0.000 0.818 4080 E CB -0.104 29.599 29.700 0.005 0.000 0.758 4080 E HN 0.314 nan 8.360 nan 0.000 0.467 4081 L N 0.629 121.920 121.223 0.112 0.000 2.093 4081 L HA -0.150 4.196 4.340 0.010 0.000 0.208 4081 L C 2.594 179.584 176.870 0.200 0.000 1.085 4081 L CA 0.890 55.835 54.840 0.176 0.000 0.755 4081 L CB -0.436 41.814 42.059 0.318 0.000 0.904 4081 L HN 0.140 nan 8.230 nan 0.000 0.435 4082 A N -0.453 122.539 122.820 0.286 0.000 1.902 4082 A HA -0.260 4.067 4.320 0.010 0.000 0.217 4082 A C 2.197 179.851 177.584 0.116 0.000 1.181 4082 A CA 1.523 53.702 52.037 0.235 0.000 0.623 4082 A CB -0.485 18.642 19.000 0.212 0.000 0.818 4082 A HN 0.462 nan 8.150 nan 0.000 0.443 4083 Q N -0.717 119.137 119.800 0.091 0.000 2.181 4083 Q HA -0.075 4.271 4.340 0.010 0.000 0.205 4083 Q C 1.418 177.447 176.000 0.048 0.000 0.980 4083 Q CA 1.217 57.057 55.803 0.062 0.000 0.862 4083 Q CB -0.254 28.518 28.738 0.055 0.000 0.905 4083 Q HN 0.686 nan 8.270 nan 0.000 0.429 4084 L N -1.420 119.833 121.223 0.050 0.000 2.611 4084 L HA 0.204 4.550 4.340 0.010 0.000 0.229 4084 L C 1.071 177.953 176.870 0.019 0.000 1.137 4084 L CA 0.391 55.250 54.840 0.031 0.000 0.901 4084 L CB 0.395 42.472 42.059 0.030 0.000 1.098 4084 L HN 0.374 nan 8.230 nan 0.000 0.456 4085 G N 0.216 109.031 108.800 0.023 0.000 2.211 4085 G HA2 -0.208 3.759 3.960 0.010 0.000 0.201 4085 G HA3 -0.208 3.759 3.960 0.010 0.000 0.201 4085 G C 0.221 175.105 174.900 -0.027 0.000 0.997 4085 G CA -0.613 44.490 45.100 0.004 0.000 0.652 4085 G HN 0.182 nan 8.290 nan 0.000 0.500 4086 I N 1.372 121.911 120.570 -0.052 0.000 2.533 4086 I HA 0.291 4.467 4.170 0.010 0.000 0.284 4086 I C 1.538 177.543 176.117 -0.187 0.000 1.109 4086 I CA -0.255 60.920 61.300 -0.210 0.000 1.412 4086 I CB 0.862 38.623 38.000 -0.399 0.000 1.396 4086 I HN -0.003 nan 8.210 nan 0.000 0.543 4087 R N 3.025 123.399 120.500 -0.211 0.000 2.394 4087 R HA 0.228 4.575 4.340 0.010 0.000 0.220 4087 R C -0.200 176.062 176.300 -0.064 0.000 0.887 4087 R CA 0.246 56.314 56.100 -0.053 0.000 1.034 4087 R CB 0.558 30.850 30.300 -0.014 0.000 1.179 4087 R HN 0.488 nan 8.270 nan 0.000 0.561 4088 T N 1.422 115.814 114.554 -0.270 0.000 2.812 4088 T HA 0.590 4.947 4.350 0.010 0.000 0.282 4088 T C -0.963 173.498 174.700 -0.399 0.000 0.990 4088 T CA -0.286 61.713 62.100 -0.168 0.000 0.960 4088 T CB 1.222 70.034 68.868 -0.095 0.000 0.948 4088 T HN -0.173 nan 8.240 nan 0.000 0.438 4089 F N 2.516 122.464 119.950 -0.002 0.000 2.493 4089 F HA 0.563 5.098 4.527 0.013 0.000 0.329 4089 F C -0.260 175.539 175.800 -0.002 0.000 1.126 4089 F CA -1.112 56.887 58.000 -0.002 0.000 0.937 4089 F CB 1.335 40.329 39.000 -0.009 0.000 1.146 4089 F HN 0.222 nan 8.300 nan 0.000 0.442 4090 L N 4.250 125.555 121.223 0.137 0.000 2.316 4090 L HA 0.511 4.857 4.340 0.010 0.000 0.280 4090 L C -0.017 176.905 176.870 0.087 0.000 1.006 4090 L CA -0.645 54.245 54.840 0.085 0.000 0.836 4090 L CB 1.612 43.693 42.059 0.036 0.000 1.221 4090 L HN 0.598 nan 8.230 nan 0.000 0.418 4091 R N 4.163 124.709 120.500 0.077 0.000 2.308 4091 R HA 0.537 4.884 4.340 0.010 0.000 0.305 4091 R C -0.950 175.373 176.300 0.038 0.000 1.053 4091 R CA -0.315 55.821 56.100 0.060 0.000 0.957 4091 R CB 1.174 31.501 30.300 0.045 0.000 1.022 4091 R HN 0.640 nan 8.270 nan 0.000 0.461 4092 I N 4.226 124.817 120.570 0.034 0.000 2.436 4092 I HA 0.582 4.758 4.170 0.010 0.000 0.289 4092 I C -0.720 175.409 176.117 0.020 0.000 1.010 4092 I CA -0.301 61.013 61.300 0.023 0.000 1.098 4092 I CB 1.638 39.648 38.000 0.017 0.000 1.266 4092 I HN 0.840 nan 8.210 nan 0.000 0.434 4093 G N 4.052 112.863 108.800 0.018 0.000 2.921 4093 G HA2 0.656 4.623 3.960 0.010 0.000 0.291 4093 G HA3 0.656 4.623 3.960 0.010 0.000 0.291 4093 G C -1.012 173.898 174.900 0.017 0.000 1.370 4093 G CA -0.446 44.664 45.100 0.017 0.000 0.847 4093 G HN 0.556 nan 8.290 nan 0.000 0.532 4094 T N -2.813 111.753 114.554 0.021 0.000 2.940 4094 T HA 0.751 5.107 4.350 0.010 0.000 0.288 4094 T C -0.374 174.345 174.700 0.031 0.000 1.033 4094 T CA -0.658 61.457 62.100 0.025 0.000 1.033 4094 T CB 2.052 70.937 68.868 0.028 0.000 1.079 4094 T HN 0.815 nan 8.240 nan 0.000 0.496 4095 T N -0.516 114.055 114.554 0.029 0.000 2.853 4095 T HA 0.651 5.008 4.350 0.010 0.000 0.311 4095 T C -0.664 174.046 174.700 0.017 0.000 1.307 4095 T CA -0.480 61.634 62.100 0.024 0.000 1.019 4095 T CB 1.371 70.247 68.868 0.013 0.000 1.264 4095 T HN 1.148 nan 8.240 nan 0.000 0.497 4096 G N 1.632 110.442 108.800 0.016 0.000 2.384 4096 G HA2 0.644 4.610 3.960 0.010 0.000 0.316 4096 G HA3 0.644 4.610 3.960 0.010 0.000 0.316 4096 G C -0.042 174.859 174.900 0.001 0.000 1.160 4096 G CA -0.243 44.864 45.100 0.011 0.000 0.936 4096 G HN 0.967 nan 8.290 nan 0.000 0.455 4097 A N 2.330 125.129 122.820 -0.034 0.000 2.388 4097 A HA 0.529 4.855 4.320 0.010 0.000 0.257 4097 A C 1.120 178.652 177.584 -0.086 0.000 1.095 4097 A CA -0.432 51.552 52.037 -0.089 0.000 0.791 4097 A CB 0.229 19.157 19.000 -0.121 0.000 1.029 4097 A HN 1.259 nan 8.150 nan 0.000 0.489 4098 I N -1.849 118.642 120.570 -0.133 0.000 4.082 4098 I HA 0.233 4.409 4.170 0.010 0.000 0.337 4098 I C -0.116 175.938 176.117 -0.104 0.000 1.352 4098 I CA -0.291 60.950 61.300 -0.099 0.000 1.097 4098 I CB 0.179 38.095 38.000 -0.141 0.000 1.048 4098 I HN 0.343 nan 8.210 nan 0.000 0.393 4099 Q N 2.828 122.518 119.800 -0.184 0.000 2.241 4099 Q HA 0.363 4.709 4.340 0.010 0.000 0.254 4099 Q C -1.759 174.094 176.000 -0.245 0.000 0.917 4099 Q CA -2.065 53.599 55.803 -0.233 0.000 0.919 4099 Q CB 1.828 30.298 28.738 -0.446 0.000 1.237 4099 Q HN 0.050 nan 8.270 nan 0.000 0.434 4100 P HA -0.176 nan 4.420 nan 0.000 0.220 4100 P C 0.831 178.103 177.300 -0.047 0.000 1.148 4100 P CA 1.516 64.588 63.100 -0.046 0.000 0.803 4100 P CB 0.073 31.788 31.700 0.025 0.000 0.782 4101 H N -1.163 117.875 119.070 -0.053 0.000 2.548 4101 H HA 0.195 4.757 4.556 0.010 0.000 0.268 4101 H C 0.638 175.915 175.328 -0.085 0.000 0.975 4101 H CA -0.191 55.829 56.048 -0.047 0.000 1.195 4101 H CB -0.559 29.182 29.762 -0.035 0.000 1.397 4101 H HN 0.130 nan 8.280 nan 0.000 0.572 4102 I N 3.229 123.497 120.570 -0.505 0.000 2.325 4102 I HA 0.068 4.244 4.170 0.010 0.000 0.291 4102 I C -0.234 175.804 176.117 -0.132 0.000 1.019 4102 I CA -0.515 60.548 61.300 -0.396 0.000 1.302 4102 I CB 0.876 38.538 38.000 -0.563 0.000 1.401 4102 I HN 0.075 nan 8.210 nan 0.000 0.485 4103 N N 4.861 123.558 118.700 -0.004 0.000 2.482 4103 N HA 0.341 5.088 4.740 0.010 0.000 0.279 4103 N C -0.499 175.027 175.510 0.027 0.000 1.182 4103 N CA -0.629 52.434 53.050 0.022 0.000 0.969 4103 N CB 1.694 40.215 38.487 0.057 0.000 1.201 4103 N HN 0.169 nan 8.380 nan 0.000 0.523 4104 V N 0.759 120.686 119.914 0.021 0.000 2.599 4104 V HA 0.270 4.397 4.120 0.010 0.000 0.300 4104 V C 1.506 177.623 176.094 0.038 0.000 1.034 4104 V CA 1.365 63.679 62.300 0.024 0.000 1.115 4104 V CB 0.143 31.976 31.823 0.017 0.000 0.934 4104 V HN 1.031 nan 8.190 nan 0.000 0.485 4105 G N 3.802 112.626 108.800 0.041 0.000 2.234 4105 G HA2 -0.188 3.778 3.960 0.010 0.000 0.235 4105 G HA3 -0.188 3.778 3.960 0.010 0.000 0.235 4105 G C -0.017 174.943 174.900 0.099 0.000 0.997 4105 G CA 0.015 45.149 45.100 0.056 0.000 0.623 4105 G HN 0.669 nan 8.290 nan 0.000 0.514 4106 D N 0.278 120.738 120.400 0.099 0.000 2.400 4106 D HA 0.460 5.106 4.640 0.010 0.000 0.238 4106 D C 0.542 176.908 176.300 0.110 0.000 1.157 4106 D CA 0.173 54.248 54.000 0.125 0.000 0.889 4106 D CB 1.588 42.509 40.800 0.202 0.000 1.199 4106 D HN 0.226 nan 8.370 nan 0.000 0.436 4107 V N 2.388 122.358 119.914 0.093 0.000 2.435 4107 V HA 0.343 4.469 4.120 0.010 0.000 0.290 4107 V C 0.035 176.174 176.094 0.076 0.000 1.030 4107 V CA -0.712 61.628 62.300 0.068 0.000 0.881 4107 V CB 1.257 33.102 31.823 0.038 0.000 0.983 4107 V HN 0.275 nan 8.190 nan 0.000 0.445 4108 L N 5.407 126.669 121.223 0.065 0.000 2.305 4108 L HA 0.610 4.956 4.340 0.010 0.000 0.284 4108 L C -0.648 176.242 176.870 0.033 0.000 1.013 4108 L CA -0.767 54.112 54.840 0.065 0.000 0.819 4108 L CB 1.934 44.021 42.059 0.047 0.000 1.227 4108 L HN 0.332 nan 8.230 nan 0.000 0.417 4109 V N 1.930 121.862 119.914 0.029 0.000 2.394 4109 V HA 0.304 4.430 4.120 0.010 0.000 0.282 4109 V C 0.333 176.434 176.094 0.011 0.000 1.031 4109 V CA -0.374 61.933 62.300 0.011 0.000 0.881 4109 V CB 1.654 33.474 31.823 -0.004 0.000 0.982 4109 V HN 0.725 nan 8.190 nan 0.000 0.451 4110 T N 3.484 118.041 114.554 0.004 0.000 2.743 4110 T HA 0.223 4.579 4.350 0.010 0.000 0.293 4110 T C 1.304 176.006 174.700 0.003 0.000 0.945 4110 T CA 0.125 62.225 62.100 -0.001 0.000 1.030 4110 T CB 1.271 70.134 68.868 -0.008 0.000 0.912 4110 T HN 0.961 nan 8.240 nan 0.000 0.483 4111 T N 0.748 115.306 114.554 0.006 0.000 2.937 4111 T HA 0.475 4.831 4.350 0.010 0.000 0.260 4111 T C 0.744 175.453 174.700 0.014 0.000 1.051 4111 T CA 0.280 62.390 62.100 0.017 0.000 1.141 4111 T CB 0.158 69.041 68.868 0.025 0.000 0.879 4111 T HN 0.763 nan 8.240 nan 0.000 0.459 4112 A N -0.007 122.812 122.820 -0.002 0.000 2.601 4112 A HA 0.678 5.004 4.320 0.010 0.000 0.291 4112 A C -1.072 176.494 177.584 -0.031 0.000 1.075 4112 A CA -0.848 51.183 52.037 -0.009 0.000 0.671 4112 A CB 1.278 20.271 19.000 -0.011 0.000 1.277 4112 A HN 0.208 nan 8.150 nan 0.000 0.417 4113 S N -0.272 115.406 115.700 -0.035 0.000 2.513 4113 S HA 0.592 5.068 4.470 0.010 0.000 0.299 4113 S C -0.373 174.171 174.600 -0.093 0.000 1.087 4113 S CA -0.560 57.599 58.200 -0.069 0.000 1.012 4113 S CB 1.694 64.864 63.200 -0.049 0.000 1.044 4113 S HN 0.881 nan 8.310 nan 0.000 0.485 4114 V N 3.279 123.083 119.914 -0.183 0.000 2.479 4114 V HA 0.166 4.292 4.120 0.010 0.000 0.281 4114 V C 0.622 176.624 176.094 -0.153 0.000 1.031 4114 V CA 0.040 62.189 62.300 -0.251 0.000 1.038 4114 V CB -0.068 31.389 31.823 -0.609 0.000 0.981 4114 V HN 0.698 nan 8.190 nan 0.000 0.478 4115 R N 5.314 125.777 120.500 -0.061 0.000 2.891 4115 R HA 0.312 4.658 4.340 0.010 0.000 0.248 4115 R C 0.044 176.375 176.300 0.051 0.000 1.439 4115 R CA -0.118 55.989 56.100 0.011 0.000 1.288 4115 R CB 0.002 30.334 30.300 0.053 0.000 1.212 4115 R HN 0.667 nan 8.270 nan 0.000 0.605 4116 L N 2.079 123.335 121.223 0.055 0.000 2.851 4116 L HA 0.132 4.479 4.340 0.010 0.000 0.237 4116 L C 0.277 177.229 176.870 0.138 0.000 1.257 4116 L CA -0.245 54.693 54.840 0.163 0.000 1.061 4116 L CB -0.680 41.517 42.059 0.230 0.000 1.372 4116 L HN 0.498 nan 8.230 nan 0.000 0.493 4117 D N -1.394 119.063 120.400 0.096 0.000 2.525 4117 D HA 0.322 4.969 4.640 0.010 0.000 0.249 4117 D C 0.720 177.070 176.300 0.084 0.000 1.072 4117 D CA -0.366 53.678 54.000 0.073 0.000 1.067 4117 D CB 1.895 42.721 40.800 0.044 0.000 1.282 4117 D HN -0.072 nan 8.370 nan 0.000 0.587 4118 G N -1.174 107.660 108.800 0.057 0.000 2.724 4118 G HA2 0.240 4.207 3.960 0.010 0.000 0.205 4118 G HA3 0.240 4.207 3.960 0.010 0.000 0.205 4118 G C 1.269 176.184 174.900 0.025 0.000 1.112 4118 G CA 0.582 45.720 45.100 0.065 0.000 0.793 4118 G HN 0.612 nan 8.290 nan 0.000 0.526 4119 A N 1.756 124.540 122.820 -0.061 0.000 1.969 4119 A HA 0.014 4.340 4.320 0.010 0.000 0.218 4119 A C 2.666 180.335 177.584 0.142 0.000 1.169 4119 A CA 2.320 54.274 52.037 -0.139 0.000 0.635 4119 A CB -0.641 18.321 19.000 -0.063 0.000 0.810 4119 A HN 0.699 nan 8.150 nan 0.000 0.445 4120 S N 0.382 116.181 115.700 0.166 0.000 2.383 4120 S HA -0.139 4.337 4.470 0.010 0.000 0.229 4120 S C 1.708 176.455 174.600 0.246 0.000 1.030 4120 S CA 1.525 59.860 58.200 0.224 0.000 1.002 4120 S CB -0.803 62.476 63.200 0.131 0.000 0.829 4120 S HN 0.450 nan 8.310 nan 0.000 0.467 4121 L N 0.820 122.167 121.223 0.206 0.000 2.456 4121 L HA -0.006 4.340 4.340 0.010 0.000 0.224 4121 L C 2.275 179.226 176.870 0.135 0.000 1.148 4121 L CA 1.026 55.968 54.840 0.170 0.000 0.825 4121 L CB -0.695 41.460 42.059 0.160 0.000 0.937 4121 L HN 0.505 nan 8.230 nan 0.000 0.450 4122 H N -1.897 117.118 119.070 -0.093 0.000 2.539 4122 H HA 0.045 4.607 4.556 0.009 0.000 0.267 4122 H C 1.185 176.140 175.328 -0.622 0.000 0.982 4122 H CA 0.533 56.370 56.048 -0.352 0.000 1.146 4122 H CB 0.466 29.952 29.762 -0.460 0.000 1.382 4122 H HN 0.357 nan 8.280 nan 0.000 0.577 4123 F N -0.398 119.565 119.950 0.021 0.000 2.699 4123 F HA 0.433 4.966 4.527 0.009 0.000 0.295 4123 F C 0.796 176.497 175.800 -0.165 0.000 1.052 4123 F CA -0.039 57.915 58.000 -0.077 0.000 1.239 4123 F CB 1.082 40.022 39.000 -0.100 0.000 1.018 4123 F HN -0.042 nan 8.300 nan 0.000 0.627 4124 A N 0.456 123.285 122.820 0.016 0.000 2.589 4124 A HA 0.636 4.963 4.320 0.010 0.000 0.296 4124 A C -2.824 174.774 177.584 0.023 0.000 1.062 4124 A CA -1.399 50.578 52.037 -0.099 0.000 0.686 4124 A CB 0.729 19.467 19.000 -0.437 0.000 1.282 4124 A HN -0.178 nan 8.150 nan 0.000 0.404 4125 P HA 0.159 nan 4.420 nan 0.000 0.272 4125 P C 0.841 178.219 177.300 0.130 0.000 1.240 4125 P CA -0.289 62.858 63.100 0.079 0.000 0.791 4125 P CB 0.473 32.215 31.700 0.069 0.000 0.978 4126 M N 1.128 120.792 119.600 0.107 0.000 2.267 4126 M HA -0.186 4.301 4.480 0.010 0.000 0.263 4126 M C 1.446 177.820 176.300 0.125 0.000 1.063 4126 M CA 1.931 57.299 55.300 0.114 0.000 1.090 4126 M CB -1.300 31.353 32.600 0.087 0.000 1.392 4126 M HN 0.300 nan 8.290 nan 0.000 0.422 4127 E N -0.860 119.413 120.200 0.121 0.000 2.204 4127 E HA -0.105 4.251 4.350 0.010 0.000 0.195 4127 E C 0.341 177.012 176.600 0.119 0.000 0.990 4127 E CA 0.573 57.034 56.400 0.101 0.000 0.821 4127 E CB -0.529 29.223 29.700 0.086 0.000 0.750 4127 E HN 0.485 nan 8.360 nan 0.000 0.477 4128 F N 2.782 122.752 119.950 0.033 0.000 2.538 4128 F HA 0.125 4.655 4.527 0.005 0.000 0.371 4128 F C -1.956 173.861 175.800 0.029 0.000 1.087 4128 F CA -2.782 55.238 58.000 0.033 0.000 1.250 4128 F CB 0.527 39.552 39.000 0.042 0.000 1.110 4128 F HN -0.115 nan 8.300 nan 0.000 0.570 4129 P HA 0.143 nan 4.420 nan 0.000 0.280 4129 P C -1.200 176.139 177.300 0.065 0.000 1.244 4129 P CA -0.400 62.634 63.100 -0.110 0.000 0.784 4129 P CB 1.198 32.763 31.700 -0.226 0.000 0.913 4130 A N 3.982 126.859 122.820 0.095 0.000 3.048 4130 A HA 0.235 4.562 4.320 0.010 0.000 0.264 4130 A C 0.326 177.942 177.584 0.053 0.000 1.796 4130 A CA -0.300 51.800 52.037 0.104 0.000 1.445 4130 A CB -1.012 18.025 19.000 0.062 0.000 1.074 4130 A HN 0.467 nan 8.150 nan 0.000 0.621 4131 V N 1.624 121.571 119.914 0.054 0.000 2.539 4131 V HA 0.668 4.794 4.120 0.010 0.000 0.292 4131 V C 0.676 176.801 176.094 0.052 0.000 1.045 4131 V CA -0.172 62.145 62.300 0.028 0.000 0.945 4131 V CB 1.338 33.155 31.823 -0.010 0.000 0.993 4131 V HN 0.871 nan 8.190 nan 0.000 0.464 4132 A N 4.277 127.124 122.820 0.045 0.000 2.332 4132 A HA 0.396 4.722 4.320 0.010 0.000 0.258 4132 A C 0.053 177.682 177.584 0.075 0.000 1.087 4132 A CA -0.269 51.799 52.037 0.051 0.000 0.802 4132 A CB 0.195 19.215 19.000 0.033 0.000 1.042 4132 A HN 1.025 nan 8.150 nan 0.000 0.489 4133 D N 0.090 120.537 120.400 0.077 0.000 2.455 4133 D HA 0.080 4.726 4.640 0.010 0.000 0.241 4133 D C 0.665 177.034 176.300 0.114 0.000 1.138 4133 D CA 0.067 54.129 54.000 0.102 0.000 0.877 4133 D CB 0.149 41.001 40.800 0.087 0.000 1.187 4133 D HN 0.386 nan 8.370 nan 0.000 0.451 4134 F N 3.992 123.951 119.950 0.015 0.000 2.134 4134 F HA -0.088 4.444 4.527 0.010 0.000 0.299 4134 F C 2.009 177.814 175.800 0.010 0.000 1.097 4134 F CA 1.712 59.717 58.000 0.009 0.000 1.264 4134 F CB -0.325 38.679 39.000 0.006 0.000 1.001 4134 F HN 0.485 nan 8.300 nan 0.000 0.479 4135 A N -0.647 122.174 122.820 0.003 0.000 1.898 4135 A HA -0.179 4.147 4.320 0.010 0.000 0.216 4135 A C 2.336 179.847 177.584 -0.123 0.000 1.181 4135 A CA 1.677 53.660 52.037 -0.090 0.000 0.620 4135 A CB -1.631 17.389 19.000 0.034 0.000 0.819 4135 A HN 0.557 nan 8.150 nan 0.000 0.442 4136 C N -1.031 118.234 119.300 -0.059 0.000 2.446 4136 C HA -0.066 4.400 4.460 0.010 0.000 0.277 4136 C C 3.039 177.980 174.990 -0.082 0.000 1.275 4136 C CA 1.511 60.501 59.018 -0.046 0.000 1.727 4136 C CB -1.467 26.275 27.740 0.003 0.000 2.010 4136 C HN 0.646 nan 8.230 nan 0.000 0.486 4137 T N 0.642 115.130 114.554 -0.110 0.000 2.746 4137 T HA -0.161 4.195 4.350 0.010 0.000 0.267 4137 T C 1.795 176.381 174.700 -0.190 0.000 1.039 4137 T CA 2.157 64.182 62.100 -0.125 0.000 1.142 4137 T CB -0.546 68.259 68.868 -0.105 0.000 0.866 4137 T HN 0.591 nan 8.240 nan 0.000 0.444 4138 T N 2.105 116.460 114.554 -0.332 0.000 2.708 4138 T HA -0.052 4.304 4.350 0.010 0.000 0.266 4138 T C 2.431 177.023 174.700 -0.181 0.000 1.037 4138 T CA 1.234 63.135 62.100 -0.331 0.000 1.146 4138 T CB -0.618 67.945 68.868 -0.508 0.000 0.865 4138 T HN 0.442 nan 8.240 nan 0.000 0.435 4139 A N 1.059 123.792 122.820 -0.145 0.000 1.940 4139 A HA -0.008 4.318 4.320 0.010 0.000 0.219 4139 A C 2.308 179.850 177.584 -0.070 0.000 1.176 4139 A CA 1.265 53.248 52.037 -0.089 0.000 0.631 4139 A CB -0.842 18.119 19.000 -0.066 0.000 0.814 4139 A HN 0.479 nan 8.150 nan 0.000 0.446 4140 L N -0.807 120.374 121.223 -0.070 0.000 2.056 4140 L HA -0.130 4.216 4.340 0.010 0.000 0.207 4140 L C 2.504 179.341 176.870 -0.055 0.000 1.078 4140 L CA 0.892 55.702 54.840 -0.051 0.000 0.749 4140 L CB -0.454 41.581 42.059 -0.039 0.000 0.901 4140 L HN 0.237 nan 8.230 nan 0.000 0.433 4141 V N -0.544 119.328 119.914 -0.071 0.000 2.358 4141 V HA -0.210 3.916 4.120 0.010 0.000 0.246 4141 V C 2.495 178.550 176.094 -0.065 0.000 1.047 4141 V CA 1.510 63.770 62.300 -0.067 0.000 1.035 4141 V CB -0.404 31.374 31.823 -0.076 0.000 0.658 4141 V HN 0.410 nan 8.190 nan 0.000 0.452 4142 E N 0.272 120.430 120.200 -0.069 0.000 2.152 4142 E HA -0.083 4.273 4.350 0.010 0.000 0.192 4142 E C 2.331 178.900 176.600 -0.051 0.000 0.983 4142 E CA 1.321 57.686 56.400 -0.058 0.000 0.818 4142 E CB -0.416 29.249 29.700 -0.058 0.000 0.758 4142 E HN 0.563 nan 8.360 nan 0.000 0.467 4143 A N 1.377 124.168 122.820 -0.049 0.000 1.969 4143 A HA -0.022 4.304 4.320 0.010 0.000 0.218 4143 A C 2.382 179.937 177.584 -0.048 0.000 1.169 4143 A CA 1.693 53.705 52.037 -0.041 0.000 0.635 4143 A CB -0.396 18.583 19.000 -0.034 0.000 0.810 4143 A HN 0.245 nan 8.150 nan 0.000 0.445 4144 A N -0.027 122.760 122.820 -0.055 0.000 1.930 4144 A HA -0.127 4.199 4.320 0.010 0.000 0.217 4144 A C 2.089 179.621 177.584 -0.086 0.000 1.175 4144 A CA 1.680 53.675 52.037 -0.071 0.000 0.627 4144 A CB -0.367 18.592 19.000 -0.068 0.000 0.815 4144 A HN 0.537 nan 8.150 nan 0.000 0.443 4145 K N -0.448 119.909 120.400 -0.071 0.000 2.057 4145 K HA -0.102 4.225 4.320 0.010 0.000 0.207 4145 K C 2.415 178.977 176.600 -0.063 0.000 1.049 4145 K CA 1.382 57.628 56.287 -0.067 0.000 0.931 4145 K CB -0.217 32.251 32.500 -0.054 0.000 0.714 4145 K HN 0.451 nan 8.250 nan 0.000 0.440 4146 S N 0.719 116.386 115.700 -0.054 0.000 2.383 4146 S HA -0.071 4.405 4.470 0.010 0.000 0.227 4146 S C 1.893 176.463 174.600 -0.050 0.000 1.026 4146 S CA 0.759 58.932 58.200 -0.045 0.000 0.981 4146 S CB -0.006 63.173 63.200 -0.035 0.000 0.818 4146 S HN 0.103 nan 8.310 nan 0.000 0.472 4147 I N 1.016 121.548 120.570 -0.064 0.000 2.406 4147 I HA 0.190 4.366 4.170 0.010 0.000 0.249 4147 I C 1.498 177.535 176.117 -0.132 0.000 1.122 4147 I CA 1.350 62.607 61.300 -0.072 0.000 1.431 4147 I CB -1.731 36.235 38.000 -0.057 0.000 1.087 4147 I HN 0.525 nan 8.210 nan 0.000 0.424 4148 G N 1.785 110.480 108.800 -0.175 0.000 2.897 4148 G HA2 0.193 4.159 3.960 0.010 0.000 0.436 4148 G HA3 0.193 4.159 3.960 0.010 0.000 0.436 4148 G C -0.302 174.346 174.900 -0.419 0.000 1.079 4148 G CA -0.094 44.877 45.100 -0.215 0.000 1.090 4148 G HN 0.760 nan 8.290 nan 0.000 0.480 4149 A N 1.476 124.101 122.820 -0.325 0.000 2.589 4149 A HA 0.907 5.233 4.320 0.010 0.000 0.296 4149 A C 0.106 177.590 177.584 -0.166 0.000 1.062 4149 A CA 0.054 51.891 52.037 -0.333 0.000 0.686 4149 A CB 1.197 19.991 19.000 -0.342 0.000 1.282 4149 A HN 1.415 nan 8.150 nan 0.000 0.404 4150 T N 2.894 117.386 114.554 -0.104 0.000 2.751 4150 T HA 0.441 4.797 4.350 0.010 0.000 0.290 4150 T C 0.079 174.666 174.700 -0.188 0.000 0.919 4150 T CA 0.781 62.808 62.100 -0.123 0.000 1.136 4150 T CB -0.328 68.516 68.868 -0.040 0.000 0.875 4150 T HN 0.599 nan 8.240 nan 0.000 0.532 4151 T N 4.860 119.238 114.554 -0.295 0.000 2.829 4151 T HA 0.407 4.763 4.350 0.010 0.000 0.280 4151 T C -0.504 173.936 174.700 -0.434 0.000 0.999 4151 T CA -0.813 61.136 62.100 -0.253 0.000 0.983 4151 T CB 0.937 69.725 68.868 -0.134 0.000 0.968 4151 T HN 0.542 nan 8.240 nan 0.000 0.446 4152 H N 0.855 119.934 119.070 0.016 0.000 2.572 4152 H HA 0.589 5.152 4.556 0.011 0.000 0.359 4152 H C -1.033 174.304 175.328 0.014 0.000 1.134 4152 H CA -0.640 55.426 56.048 0.030 0.000 1.187 4152 H CB 1.974 31.768 29.762 0.053 0.000 1.597 4152 H HN 0.278 nan 8.280 nan 0.000 0.524 4153 V N 1.962 121.951 119.914 0.124 0.000 2.444 4153 V HA 0.700 4.826 4.120 0.010 0.000 0.294 4153 V C 0.481 176.614 176.094 0.064 0.000 1.022 4153 V CA -0.232 62.107 62.300 0.065 0.000 0.850 4153 V CB 1.313 33.154 31.823 0.030 0.000 0.992 4153 V HN 1.109 nan 8.190 nan 0.000 0.426 4154 G N 3.195 112.020 108.800 0.041 0.000 2.392 4154 G HA2 0.402 4.368 3.960 0.010 0.000 0.260 4154 G HA3 0.402 4.368 3.960 0.010 0.000 0.260 4154 G C -1.374 173.527 174.900 0.002 0.000 1.226 4154 G CA -0.389 44.728 45.100 0.027 0.000 0.913 4154 G HN 0.501 nan 8.290 nan 0.000 0.483 4155 V N 0.906 120.812 119.914 -0.014 0.000 2.607 4155 V HA 0.626 4.753 4.120 0.010 0.000 0.289 4155 V C 0.281 176.325 176.094 -0.083 0.000 1.053 4155 V CA -0.019 62.254 62.300 -0.045 0.000 0.996 4155 V CB 1.302 33.097 31.823 -0.047 0.000 0.995 4155 V HN 0.754 nan 8.190 nan 0.000 0.476 4156 T N 3.457 117.948 114.554 -0.105 0.000 2.856 4156 T HA 0.649 5.005 4.350 0.010 0.000 0.283 4156 T C -0.104 174.473 174.700 -0.205 0.000 1.008 4156 T CA -0.301 61.717 62.100 -0.137 0.000 0.997 4156 T CB 1.652 70.472 68.868 -0.081 0.000 0.992 4156 T HN 0.907 nan 8.240 nan 0.000 0.454 4157 A N 2.242 124.891 122.820 -0.285 0.000 2.269 4157 A HA 0.617 4.944 4.320 0.010 0.000 0.302 4157 A C 0.356 177.886 177.584 -0.089 0.000 1.266 4157 A CA -0.460 51.376 52.037 -0.336 0.000 0.894 4157 A CB 0.341 18.979 19.000 -0.604 0.000 1.147 4157 A HN 0.630 nan 8.150 nan 0.000 0.537 4158 S N 2.228 117.880 115.700 -0.079 0.000 2.448 4158 S HA 0.520 4.996 4.470 0.010 0.000 0.320 4158 S C -0.058 174.544 174.600 0.003 0.000 1.071 4158 S CA -0.324 57.866 58.200 -0.017 0.000 1.113 4158 S CB 0.378 63.563 63.200 -0.025 0.000 0.972 4158 S HN 0.944 nan 8.310 nan 0.000 0.465 4159 S N 3.245 118.944 115.700 -0.001 0.000 2.509 4159 S HA 0.368 4.845 4.470 0.010 0.000 0.297 4159 S C 0.358 174.931 174.600 -0.044 0.000 1.118 4159 S CA -0.623 57.552 58.200 -0.041 0.000 1.074 4159 S CB 1.196 64.297 63.200 -0.165 0.000 1.038 4159 S HN 0.714 nan 8.310 nan 0.000 0.498 4160 D N 1.932 122.317 120.400 -0.026 0.000 2.363 4160 D HA 0.121 4.767 4.640 0.010 0.000 0.226 4160 D C 0.582 176.865 176.300 -0.029 0.000 1.020 4160 D CA 0.741 54.735 54.000 -0.010 0.000 0.892 4160 D CB 0.181 40.996 40.800 0.025 0.000 0.900 4160 D HN 0.705 nan 8.370 nan 0.000 0.531 4161 T N -3.934 110.566 114.554 -0.090 0.000 2.906 4161 T HA 0.277 4.634 4.350 0.010 0.000 0.295 4161 T C 0.479 175.105 174.700 -0.124 0.000 1.061 4161 T CA -0.877 61.181 62.100 -0.070 0.000 1.000 4161 T CB 1.193 70.009 68.868 -0.087 0.000 1.103 4161 T HN -0.126 nan 8.240 nan 0.000 0.486 4162 F N 0.200 120.006 119.950 -0.240 0.000 2.416 4162 F HA 0.188 4.721 4.527 0.010 0.000 0.296 4162 F C 0.922 176.375 175.800 -0.578 0.000 1.099 4162 F CA 0.775 58.512 58.000 -0.439 0.000 1.427 4162 F CB -0.060 38.610 39.000 -0.550 0.000 1.079 4162 F HN 0.691 nan 8.300 nan 0.000 0.536 4163 Y N 0.507 120.762 120.300 -0.075 0.000 2.344 4163 Y HA 0.161 4.716 4.550 0.009 0.000 0.261 4163 Y C -0.476 175.240 175.900 -0.307 0.000 1.080 4163 Y CA 0.330 58.341 58.100 -0.149 0.000 1.151 4163 Y CB -1.857 36.603 38.460 0.001 0.000 1.059 4163 Y HN -0.239 nan 8.280 nan 0.000 0.490 4164 P HA -0.087 nan 4.420 nan 0.000 0.217 4164 P C 1.451 178.434 177.300 -0.527 0.000 1.150 4164 P CA 2.170 65.128 63.100 -0.237 0.000 0.832 4164 P CB -0.201 31.433 31.700 -0.109 0.000 0.787 4165 G N -0.114 108.226 108.800 -0.767 0.000 2.509 4165 G HA2 -0.184 3.783 3.960 0.010 0.000 0.218 4165 G HA3 -0.184 3.783 3.960 0.010 0.000 0.218 4165 G C 1.341 175.723 174.900 -0.864 0.000 1.124 4165 G CA 0.231 44.525 45.100 -1.344 0.000 0.776 4165 G HN 0.368 nan 8.290 nan 0.000 0.547 4166 Q N -0.451 118.859 119.800 -0.816 0.000 2.188 4166 Q HA 0.194 4.540 4.340 0.010 0.000 0.212 4166 Q C 0.025 175.648 176.000 -0.628 0.000 0.846 4166 Q CA -0.303 54.767 55.803 -1.221 0.000 0.989 4166 Q CB 0.422 28.357 28.738 -1.338 0.000 1.114 4166 Q HN 0.571 nan 8.270 nan 0.000 0.488 4167 E N 1.729 121.699 120.200 -0.383 0.000 2.199 4167 E HA -0.248 4.109 4.350 0.010 0.000 0.208 4167 E C -0.868 175.510 176.600 -0.369 0.000 1.310 4167 E CA 0.167 56.394 56.400 -0.288 0.000 0.709 4167 E CB -0.307 29.375 29.700 -0.030 0.000 1.127 4167 E HN 0.332 nan 8.360 nan 0.000 0.354 4168 R N 0.026 120.303 120.500 -0.371 0.000 2.349 4168 R HA 0.199 4.545 4.340 0.010 0.000 0.299 4168 R C 0.283 176.416 176.300 -0.279 0.000 1.027 4168 R CA -0.116 55.859 56.100 -0.208 0.000 0.958 4168 R CB 0.510 30.767 30.300 -0.070 0.000 1.047 4168 R HN 0.235 nan 8.270 nan 0.000 0.468 4169 Y N -0.446 119.893 120.300 0.066 0.000 2.445 4169 Y HA 0.090 4.647 4.550 0.010 0.000 0.247 4169 Y C 0.234 176.170 175.900 0.059 0.000 1.129 4169 Y CA -0.296 57.837 58.100 0.054 0.000 1.251 4169 Y CB 0.723 39.204 38.460 0.034 0.000 1.176 4169 Y HN 0.463 nan 8.280 nan 0.000 0.522 4170 D N 1.810 122.334 120.400 0.207 0.000 2.745 4170 D HA 0.048 4.694 4.640 0.010 0.000 0.229 4170 D C 0.442 176.814 176.300 0.119 0.000 1.088 4170 D CA 0.443 54.541 54.000 0.164 0.000 1.054 4170 D CB -0.310 40.597 40.800 0.180 0.000 1.132 4170 D HN 0.277 nan 8.370 nan 0.000 0.464 4171 T N -3.854 110.737 114.554 0.062 0.000 2.864 4171 T HA 0.206 4.563 4.350 0.010 0.000 0.289 4171 T C 0.988 175.700 174.700 0.020 0.000 1.082 4171 T CA -0.882 61.196 62.100 -0.038 0.000 1.009 4171 T CB 1.004 69.828 68.868 -0.073 0.000 1.234 4171 T HN 0.100 nan 8.240 nan 0.000 0.526 4172 Y N 1.363 121.593 120.300 -0.117 0.000 2.128 4172 Y HA -0.149 4.406 4.550 0.009 0.000 0.284 4172 Y C 2.748 178.629 175.900 -0.032 0.000 1.154 4172 Y CA 2.554 60.612 58.100 -0.071 0.000 1.149 4172 Y CB -0.203 38.205 38.460 -0.087 0.000 0.976 4172 Y HN 0.757 nan 8.280 nan 0.000 0.505 4173 S N -1.119 114.520 115.700 -0.100 0.000 2.439 4173 S HA 0.145 4.622 4.470 0.010 0.000 0.224 4173 S C 1.801 176.365 174.600 -0.060 0.000 1.029 4173 S CA 0.543 58.652 58.200 -0.152 0.000 0.946 4173 S CB -0.402 62.783 63.200 -0.025 0.000 0.797 4173 S HN 0.932 nan 8.310 nan 0.000 0.504 4174 G N 2.168 110.978 108.800 0.018 0.000 2.168 4174 G HA2 -0.311 3.655 3.960 0.010 0.000 0.257 4174 G HA3 -0.311 3.655 3.960 0.010 0.000 0.257 4174 G C -0.002 175.037 174.900 0.233 0.000 0.997 4174 G CA 0.501 45.671 45.100 0.117 0.000 0.708 4174 G HN 1.033 nan 8.290 nan 0.000 0.520 4175 R N -1.926 118.673 120.500 0.165 0.000 2.867 4175 R HA 0.858 5.204 4.340 0.010 0.000 0.268 4175 R C -1.219 175.139 176.300 0.097 0.000 1.014 4175 R CA -1.049 55.172 56.100 0.201 0.000 0.946 4175 R CB 1.965 32.335 30.300 0.116 0.000 1.208 4175 R HN 0.305 nan 8.270 nan 0.000 0.477 4176 V N 1.547 121.535 119.914 0.123 0.000 2.789 4176 V HA 0.324 4.450 4.120 0.010 0.000 0.311 4176 V C -0.245 175.918 176.094 0.116 0.000 1.073 4176 V CA -1.054 61.275 62.300 0.049 0.000 0.921 4176 V CB 2.037 33.819 31.823 -0.069 0.000 1.009 4176 V HN 0.655 nan 8.190 nan 0.000 0.426 4177 V N 5.147 125.144 119.914 0.139 0.000 2.999 4177 V HA 0.112 4.238 4.120 0.010 0.000 0.307 4177 V C 1.815 177.975 176.094 0.110 0.000 1.084 4177 V CA 0.724 63.102 62.300 0.131 0.000 1.155 4177 V CB 0.996 32.912 31.823 0.155 0.000 0.975 4177 V HN 0.951 nan 8.190 nan 0.000 0.490 4178 R N 3.635 124.169 120.500 0.056 0.000 2.159 4178 R HA -0.253 4.093 4.340 0.010 0.000 0.249 4178 R C 2.295 178.576 176.300 -0.032 0.000 1.136 4178 R CA 2.715 58.825 56.100 0.018 0.000 0.951 4178 R CB -0.409 29.890 30.300 -0.000 0.000 0.876 4178 R HN 0.836 nan 8.270 nan 0.000 0.440 4179 R N -0.698 119.741 120.500 -0.102 0.000 2.117 4179 R HA -0.179 4.167 4.340 0.010 0.000 0.243 4179 R C 1.510 177.571 176.300 -0.398 0.000 1.143 4179 R CA 2.160 58.075 56.100 -0.307 0.000 0.968 4179 R CB -0.219 29.790 30.300 -0.485 0.000 0.863 4179 R HN 0.345 nan 8.270 nan 0.000 0.444 4180 F N 0.233 120.201 119.950 0.030 0.000 2.695 4180 F HA 0.256 4.796 4.527 0.023 0.000 0.303 4180 F C 0.365 176.172 175.800 0.012 0.000 1.091 4180 F CA -0.391 57.627 58.000 0.030 0.000 1.300 4180 F CB 0.453 39.473 39.000 0.034 0.000 1.071 4180 F HN -0.288 nan 8.300 nan 0.000 0.578 4181 K N 1.012 121.499 120.400 0.146 0.000 2.419 4181 K HA 0.204 4.530 4.320 0.010 0.000 0.282 4181 K C 1.134 177.781 176.600 0.078 0.000 1.056 4181 K CA 0.811 57.178 56.287 0.134 0.000 1.035 4181 K CB 0.082 32.643 32.500 0.102 0.000 0.921 4181 K HN 0.375 nan 8.250 nan 0.000 0.472 4182 G N 2.118 110.983 108.800 0.108 0.000 2.155 4182 G HA2 -0.342 3.624 3.960 0.010 0.000 0.257 4182 G HA3 -0.342 3.624 3.960 0.010 0.000 0.257 4182 G C 0.909 175.788 174.900 -0.035 0.000 0.983 4182 G CA 0.785 45.910 45.100 0.042 0.000 0.676 4182 G HN 0.688 nan 8.290 nan 0.000 0.528 4183 S N -0.853 114.840 115.700 -0.012 0.000 2.387 4183 S HA 0.041 4.517 4.470 0.010 0.000 0.226 4183 S C 2.260 176.727 174.600 -0.221 0.000 1.026 4183 S CA 1.567 59.653 58.200 -0.190 0.000 0.972 4183 S CB -0.262 62.994 63.200 0.094 0.000 0.814 4183 S HN 0.666 nan 8.310 nan 0.000 0.477 4184 M N 1.588 121.261 119.600 0.123 0.000 2.080 4184 M HA -0.119 4.367 4.480 0.010 0.000 0.260 4184 M C 2.143 178.498 176.300 0.093 0.000 1.068 4184 M CA 1.878 57.327 55.300 0.248 0.000 1.109 4184 M CB -0.285 32.499 32.600 0.307 0.000 1.342 4184 M HN 0.345 nan 8.290 nan 0.000 0.405 4185 E N -0.221 119.998 120.200 0.033 0.000 2.204 4185 E HA -0.196 4.160 4.350 0.010 0.000 0.194 4185 E C 1.828 178.401 176.600 -0.044 0.000 0.989 4185 E CA 1.224 57.628 56.400 0.006 0.000 0.824 4185 E CB -0.037 29.667 29.700 0.008 0.000 0.756 4185 E HN 0.647 nan 8.360 nan 0.000 0.477 4186 E N -0.010 120.097 120.200 -0.155 0.000 2.028 4186 E HA -0.177 4.179 4.350 0.010 0.000 0.191 4186 E C 1.780 178.293 176.600 -0.144 0.000 0.988 4186 E CA 1.096 57.346 56.400 -0.250 0.000 0.799 4186 E CB -0.138 29.262 29.700 -0.499 0.000 0.755 4186 E HN 0.395 nan 8.360 nan 0.000 0.447 4187 W N 1.413 122.719 121.300 0.010 0.000 2.363 4187 W HA -0.178 4.482 4.660 0.000 0.000 0.296 4187 W C 2.492 178.977 176.519 -0.056 0.000 1.212 4187 W CA 0.212 57.537 57.345 -0.034 0.000 1.260 4187 W CB -0.155 29.252 29.460 -0.089 0.000 1.131 4187 W HN 0.134 nan 8.180 nan 0.000 0.530 4188 Q N 0.390 120.277 119.800 0.146 0.000 2.030 4188 Q HA -0.235 4.111 4.340 0.010 0.000 0.204 4188 Q C 2.511 178.547 176.000 0.061 0.000 0.986 4188 Q CA 1.944 57.787 55.803 0.067 0.000 0.843 4188 Q CB -0.672 28.090 28.738 0.040 0.000 0.904 4188 Q HN 0.343 nan 8.270 nan 0.000 0.420 4189 A N 0.432 123.281 122.820 0.048 0.000 2.019 4189 A HA -0.125 4.202 4.320 0.010 0.000 0.219 4189 A C 1.852 179.468 177.584 0.054 0.000 1.164 4189 A CA 1.155 53.214 52.037 0.037 0.000 0.644 4189 A CB -0.365 18.642 19.000 0.012 0.000 0.805 4189 A HN 0.320 nan 8.150 nan 0.000 0.449 4190 M N -1.276 118.378 119.600 0.090 0.000 2.618 4190 M HA 0.148 4.634 4.480 0.010 0.000 0.240 4190 M C 1.379 177.733 176.300 0.091 0.000 1.123 4190 M CA 0.776 56.141 55.300 0.110 0.000 1.060 4190 M CB 0.135 32.853 32.600 0.196 0.000 1.535 4190 M HN 0.620 nan 8.290 nan 0.000 0.507 4191 G N 0.503 109.349 108.800 0.077 0.000 2.176 4191 G HA2 -0.211 3.755 3.960 0.010 0.000 0.253 4191 G HA3 -0.211 3.755 3.960 0.010 0.000 0.253 4191 G C 0.115 175.037 174.900 0.036 0.000 0.979 4191 G CA -0.152 44.983 45.100 0.059 0.000 0.641 4191 G HN 0.313 nan 8.290 nan 0.000 0.530 4192 V N 2.034 121.968 119.914 0.033 0.000 2.599 4192 V HA 0.157 4.283 4.120 0.010 0.000 0.300 4192 V C 1.897 177.939 176.094 -0.086 0.000 1.034 4192 V CA 1.189 63.465 62.300 -0.040 0.000 1.115 4192 V CB 1.106 32.887 31.823 -0.070 0.000 0.934 4192 V HN 0.405 nan 8.190 nan 0.000 0.485 4193 M N 3.217 122.752 119.600 -0.107 0.000 2.193 4193 M HA 0.069 4.555 4.480 0.010 0.000 0.265 4193 M C 0.738 176.930 176.300 -0.179 0.000 1.071 4193 M CA 1.222 56.442 55.300 -0.133 0.000 1.140 4193 M CB -0.034 32.511 32.600 -0.091 0.000 1.369 4193 M HN 0.964 nan 8.290 nan 0.000 0.423 4194 N N -1.832 116.744 118.700 -0.207 0.000 3.020 4194 N HA 0.171 4.918 4.740 0.010 0.000 0.248 4194 N C -1.996 173.356 175.510 -0.262 0.000 1.480 4194 N CA -0.651 52.278 53.050 -0.201 0.000 0.874 4194 N CB 1.244 39.672 38.487 -0.098 0.000 1.433 4194 N HN -0.104 nan 8.380 nan 0.000 0.530 4195 Y N -0.164 120.078 120.300 -0.096 0.000 2.364 4195 Y HA 0.439 4.994 4.550 0.008 0.000 0.340 4195 Y C 0.225 176.060 175.900 -0.108 0.000 0.975 4195 Y CA -0.277 57.750 58.100 -0.122 0.000 1.089 4195 Y CB 1.513 39.880 38.460 -0.155 0.000 1.192 4195 Y HN 0.771 nan 8.280 nan 0.000 0.454 4196 E N 0.252 120.505 120.200 0.087 0.000 2.415 4196 E HA 0.579 4.935 4.350 0.010 0.000 0.255 4196 E C -0.906 175.704 176.600 0.017 0.000 0.936 4196 E CA -0.737 55.683 56.400 0.035 0.000 0.876 4196 E CB 1.273 30.986 29.700 0.022 0.000 1.696 4196 E HN 0.429 nan 8.360 nan 0.000 0.435 4197 M N -0.652 118.955 119.600 0.011 0.000 2.327 4197 M HA 0.329 4.815 4.480 0.010 0.000 0.365 4197 M C -0.200 176.102 176.300 0.002 0.000 0.992 4197 M CA 0.223 55.525 55.300 0.003 0.000 0.985 4197 M CB 0.755 33.362 32.600 0.011 0.000 1.673 4197 M HN 0.502 nan 8.290 nan 0.000 0.586 4198 E N -0.729 119.471 120.200 0.002 0.000 2.535 4198 E HA 0.070 4.427 4.350 0.010 0.000 0.216 4198 E C 1.797 178.389 176.600 -0.013 0.000 0.845 4198 E CA 0.633 57.031 56.400 -0.003 0.000 1.306 4198 E CB 0.404 30.106 29.700 0.003 0.000 1.291 4198 E HN 0.302 nan 8.360 nan 0.000 0.635 4199 S N 0.897 116.590 115.700 -0.011 0.000 2.383 4199 S HA -0.088 4.388 4.470 0.010 0.000 0.227 4199 S C 2.224 176.813 174.600 -0.019 0.000 1.026 4199 S CA 0.968 59.159 58.200 -0.016 0.000 0.981 4199 S CB -0.291 62.901 63.200 -0.013 0.000 0.818 4199 S HN 0.224 nan 8.310 nan 0.000 0.472 4200 A N 1.872 124.684 122.820 -0.013 0.000 1.883 4200 A HA -0.052 4.274 4.320 0.010 0.000 0.217 4200 A C 2.459 180.044 177.584 0.002 0.000 1.186 4200 A CA 2.218 54.255 52.037 0.000 0.000 0.624 4200 A CB -1.743 17.261 19.000 0.007 0.000 0.822 4200 A HN 0.574 nan 8.150 nan 0.000 0.444 4201 T N 0.038 114.586 114.554 -0.010 0.000 2.674 4201 T HA -0.137 4.220 4.350 0.010 0.000 0.265 4201 T C 1.882 176.507 174.700 -0.126 0.000 1.039 4201 T CA 1.545 63.627 62.100 -0.031 0.000 1.150 4201 T CB -0.453 68.405 68.868 -0.017 0.000 0.864 4201 T HN 0.357 nan 8.240 nan 0.000 0.427 4202 L N 1.045 122.198 121.223 -0.117 0.000 1.989 4202 L HA -0.025 4.321 4.340 0.010 0.000 0.211 4202 L C 2.205 178.983 176.870 -0.152 0.000 1.071 4202 L CA 1.739 56.477 54.840 -0.169 0.000 0.749 4202 L CB -0.696 41.298 42.059 -0.109 0.000 0.890 4202 L HN 0.246 nan 8.230 nan 0.000 0.431 4203 L N -1.284 119.898 121.223 -0.069 0.000 2.093 4203 L HA -0.165 4.181 4.340 0.010 0.000 0.208 4203 L C 2.341 179.216 176.870 0.008 0.000 1.085 4203 L CA 1.572 56.402 54.840 -0.018 0.000 0.755 4203 L CB -1.133 40.934 42.059 0.015 0.000 0.904 4203 L HN 0.323 nan 8.230 nan 0.000 0.435 4204 T N 0.630 115.184 114.554 0.000 0.000 2.701 4204 T HA -0.203 4.153 4.350 0.010 0.000 0.263 4204 T C 1.876 176.491 174.700 -0.142 0.000 1.040 4204 T CA 1.831 63.953 62.100 0.037 0.000 1.147 4204 T CB -0.254 68.657 68.868 0.072 0.000 0.865 4204 T HN 0.433 nan 8.240 nan 0.000 0.426 4205 M N 0.382 119.767 119.600 -0.359 0.000 2.213 4205 M HA -0.039 4.447 4.480 0.010 0.000 0.263 4205 M C 2.204 178.242 176.300 -0.435 0.000 1.062 4205 M CA 1.547 56.399 55.300 -0.748 0.000 1.105 4205 M CB -1.106 30.586 32.600 -1.514 0.000 1.385 4205 M HN 0.192 nan 8.290 nan 0.000 0.417 4206 C N 1.225 120.361 119.300 -0.275 0.000 2.500 4206 C HA 0.190 4.656 4.460 0.010 0.000 0.279 4206 C C 3.277 178.255 174.990 -0.021 0.000 1.288 4206 C CA 0.943 59.879 59.018 -0.137 0.000 1.710 4206 C CB -1.087 26.601 27.740 -0.086 0.000 2.052 4206 C HN 0.765 nan 8.230 nan 0.000 0.488 4207 A N 0.985 123.831 122.820 0.044 0.000 2.019 4207 A HA -0.114 4.212 4.320 0.010 0.000 0.219 4207 A C 2.122 179.830 177.584 0.206 0.000 1.164 4207 A CA 2.051 54.193 52.037 0.175 0.000 0.644 4207 A CB -0.560 18.620 19.000 0.300 0.000 0.805 4207 A HN 0.706 nan 8.150 nan 0.000 0.449 4208 S N -1.975 113.716 115.700 -0.014 0.000 2.556 4208 S HA 0.186 4.662 4.470 0.010 0.000 0.216 4208 S C 0.947 175.501 174.600 -0.076 0.000 0.970 4208 S CA 0.232 58.313 58.200 -0.198 0.000 0.912 4208 S CB 0.116 62.922 63.200 -0.658 0.000 0.790 4208 S HN 0.625 nan 8.310 nan 0.000 0.504 4209 Q N 0.142 119.924 119.800 -0.029 0.000 2.093 4209 Q HA 0.333 4.679 4.340 0.010 0.000 0.217 4209 Q C 0.687 176.704 176.000 0.028 0.000 0.785 4209 Q CA 0.108 55.909 55.803 -0.003 0.000 1.038 4209 Q CB 1.139 29.861 28.738 -0.027 0.000 1.190 4209 Q HN 0.645 nan 8.270 nan 0.000 0.468 4210 G N 1.511 110.339 108.800 0.046 0.000 2.160 4210 G HA2 -0.271 3.696 3.960 0.010 0.000 0.251 4210 G HA3 -0.271 3.696 3.960 0.010 0.000 0.251 4210 G C -0.103 174.840 174.900 0.071 0.000 1.008 4210 G CA 0.203 45.339 45.100 0.060 0.000 0.724 4210 G HN 0.237 nan 8.290 nan 0.000 0.514 4211 L N -0.495 120.774 121.223 0.076 0.000 2.344 4211 L HA 0.665 5.012 4.340 0.010 0.000 0.272 4211 L C 0.986 177.933 176.870 0.129 0.000 1.035 4211 L CA -1.133 53.784 54.840 0.128 0.000 0.807 4211 L CB 1.271 43.431 42.059 0.168 0.000 1.237 4211 L HN 0.054 nan 8.230 nan 0.000 0.442 4212 R N 1.618 122.211 120.500 0.156 0.000 2.312 4212 R HA 0.768 5.114 4.340 0.010 0.000 0.311 4212 R C -0.812 175.593 176.300 0.175 0.000 1.004 4212 R CA -0.550 55.627 56.100 0.129 0.000 0.902 4212 R CB 1.667 32.019 30.300 0.086 0.000 1.073 4212 R HN 0.704 nan 8.270 nan 0.000 0.457 4213 A N 1.479 124.373 122.820 0.124 0.000 2.449 4213 A HA 0.774 5.101 4.320 0.010 0.000 0.302 4213 A C -0.699 176.928 177.584 0.072 0.000 1.048 4213 A CA -0.667 51.441 52.037 0.120 0.000 0.708 4213 A CB 2.127 21.172 19.000 0.074 0.000 1.274 4213 A HN 0.766 nan 8.150 nan 0.000 0.410 4214 G N -0.047 108.793 108.800 0.066 0.000 2.533 4214 G HA2 0.675 4.641 3.960 0.010 0.000 0.304 4214 G HA3 0.675 4.641 3.960 0.010 0.000 0.304 4214 G C -1.132 173.787 174.900 0.032 0.000 1.263 4214 G CA -0.583 44.538 45.100 0.034 0.000 0.964 4214 G HN 1.062 nan 8.290 nan 0.000 0.479 4215 M N 1.975 121.585 119.600 0.017 0.000 2.213 4215 M HA 0.679 5.165 4.480 0.010 0.000 0.286 4215 M C -1.815 174.491 176.300 0.010 0.000 1.008 4215 M CA -0.826 54.483 55.300 0.015 0.000 0.937 4215 M CB 1.838 34.444 32.600 0.010 0.000 1.600 4215 M HN 0.639 nan 8.290 nan 0.000 0.450 4216 V N 4.159 124.081 119.914 0.013 0.000 2.876 4216 V HA 1.052 5.178 4.120 0.010 0.000 0.312 4216 V C -1.604 174.501 176.094 0.017 0.000 1.085 4216 V CA 0.120 62.428 62.300 0.013 0.000 0.945 4216 V CB 2.005 33.834 31.823 0.010 0.000 1.017 4216 V HN 1.193 nan 8.190 nan 0.000 0.428 4217 A N 3.588 126.421 122.820 0.021 0.000 2.574 4217 A HA 0.884 5.210 4.320 0.010 0.000 0.297 4217 A C -0.320 177.282 177.584 0.031 0.000 1.062 4217 A CA -0.116 51.935 52.037 0.023 0.000 0.686 4217 A CB 1.814 20.825 19.000 0.018 0.000 1.285 4217 A HN 1.571 nan 8.150 nan 0.000 0.403 4218 G N 0.173 108.991 108.800 0.030 0.000 2.332 4218 G HA2 0.530 4.496 3.960 0.010 0.000 0.310 4218 G HA3 0.530 4.496 3.960 0.010 0.000 0.310 4218 G C -0.440 174.478 174.900 0.030 0.000 1.123 4218 G CA -0.364 44.757 45.100 0.036 0.000 0.873 4218 G HN 0.961 nan 8.290 nan 0.000 0.460 4219 V N 3.654 123.589 119.914 0.034 0.000 2.470 4219 V HA 0.094 4.220 4.120 0.010 0.000 0.276 4219 V C 1.339 177.445 176.094 0.020 0.000 1.040 4219 V CA 0.121 62.435 62.300 0.023 0.000 1.008 4219 V CB 0.664 32.498 31.823 0.019 0.000 0.990 4219 V HN 0.772 nan 8.190 nan 0.000 0.477 4220 I N 3.183 123.764 120.570 0.019 0.000 4.070 4220 I HA 0.515 4.692 4.170 0.010 0.000 0.328 4220 I C 0.272 176.401 176.117 0.021 0.000 1.298 4220 I CA 0.313 61.626 61.300 0.020 0.000 1.173 4220 I CB 0.983 38.998 38.000 0.025 0.000 1.051 4220 I HN 0.417 nan 8.210 nan 0.000 0.409 4221 V N 1.399 121.322 119.914 0.016 0.000 3.000 4221 V HA 0.422 4.549 4.120 0.010 0.000 0.300 4221 V C -1.788 174.307 176.094 0.001 0.000 1.251 4221 V CA -0.603 61.705 62.300 0.013 0.000 0.972 4221 V CB 2.324 34.159 31.823 0.020 0.000 1.065 4221 V HN 0.348 nan 8.190 nan 0.000 0.431 4222 N N 5.002 123.702 118.700 -0.001 0.000 2.444 4222 N HA 0.389 5.135 4.740 0.010 0.000 0.262 4222 N C 0.585 176.096 175.510 0.001 0.000 0.974 4222 N CA -0.556 52.486 53.050 -0.013 0.000 0.933 4222 N CB 1.657 40.130 38.487 -0.022 0.000 1.137 4222 N HN 0.610 nan 8.380 nan 0.000 0.498 4223 R N 1.097 121.601 120.500 0.007 0.000 2.276 4223 R HA -0.026 4.320 4.340 0.010 0.000 0.203 4223 R C 1.487 177.809 176.300 0.037 0.000 1.017 4223 R CA 0.801 56.921 56.100 0.032 0.000 1.010 4223 R CB -0.661 29.683 30.300 0.072 0.000 0.900 4223 R HN 0.693 nan 8.270 nan 0.000 0.469 4224 T N -2.524 112.040 114.554 0.017 0.000 3.035 4224 T HA -0.045 4.311 4.350 0.010 0.000 0.268 4224 T C 1.634 176.347 174.700 0.021 0.000 1.109 4224 T CA 0.805 62.916 62.100 0.019 0.000 1.119 4224 T CB 0.197 69.067 68.868 0.004 0.000 0.900 4224 T HN 0.238 nan 8.240 nan 0.000 0.503 4225 Q N 0.520 120.331 119.800 0.018 0.000 2.387 4225 Q HA 0.239 4.585 4.340 0.010 0.000 0.208 4225 Q C 0.762 176.778 176.000 0.027 0.000 0.935 4225 Q CA 0.238 56.053 55.803 0.020 0.000 0.891 4225 Q CB 0.422 29.169 28.738 0.015 0.000 1.007 4225 Q HN 0.788 nan 8.270 nan 0.000 0.548 4226 Q N -1.332 118.486 119.800 0.030 0.000 2.482 4226 Q HA 0.329 4.675 4.340 0.010 0.000 0.286 4226 Q C -0.484 175.538 176.000 0.037 0.000 1.007 4226 Q CA -0.536 55.290 55.803 0.037 0.000 0.801 4226 Q CB 1.124 29.884 28.738 0.036 0.000 1.455 4226 Q HN -0.068 nan 8.270 nan 0.000 0.398 4227 E N 0.207 120.436 120.200 0.048 0.000 2.216 4227 E HA 0.121 4.477 4.350 0.010 0.000 0.192 4227 E C 0.214 176.843 176.600 0.048 0.000 0.973 4227 E CA 0.392 56.814 56.400 0.035 0.000 0.851 4227 E CB 0.503 30.242 29.700 0.066 0.000 0.804 4227 E HN 0.432 nan 8.360 nan 0.000 0.477 4228 I N 3.181 123.796 120.570 0.075 0.000 2.304 4228 I HA 0.240 4.416 4.170 0.010 0.000 0.291 4228 I C -2.146 174.014 176.117 0.071 0.000 1.018 4228 I CA -2.748 58.609 61.300 0.096 0.000 1.260 4228 I CB 0.218 38.277 38.000 0.098 0.000 1.390 4228 I HN -0.184 nan 8.210 nan 0.000 0.475 4240 H N 1.157 120.220 119.070 -0.011 0.000 2.321 4240 H HA 0.071 4.633 4.556 0.010 0.000 0.300 4240 H C 2.526 177.847 175.328 -0.012 0.000 1.087 4240 H CA 1.523 57.564 56.048 -0.012 0.000 1.319 4240 H CB -0.011 29.745 29.762 -0.010 0.000 1.379 4240 H HN 0.482 nan 8.280 nan 0.000 0.501 4241 A N 0.629 123.522 122.820 0.123 0.000 1.917 4241 A HA -0.199 4.128 4.320 0.010 0.000 0.219 4241 A C 2.588 180.193 177.584 0.036 0.000 1.182 4241 A CA 1.941 54.014 52.037 0.061 0.000 0.633 4241 A CB -0.909 18.117 19.000 0.043 0.000 0.819 4241 A HN 0.230 nan 8.150 nan 0.000 0.448 4242 V N 0.092 120.021 119.914 0.026 0.000 2.261 4242 V HA -0.276 3.850 4.120 0.010 0.000 0.246 4242 V C 2.391 178.491 176.094 0.011 0.000 1.047 4242 V CA 2.298 64.602 62.300 0.007 0.000 1.015 4242 V CB -0.774 31.042 31.823 -0.012 0.000 0.642 4242 V HN 0.533 nan 8.190 nan 0.000 0.446 4243 K N -0.215 120.202 120.400 0.027 0.000 2.147 4243 K HA -0.090 4.236 4.320 0.010 0.000 0.205 4243 K C 2.062 178.672 176.600 0.016 0.000 1.049 4243 K CA 1.517 57.820 56.287 0.026 0.000 0.936 4243 K CB -0.319 32.212 32.500 0.052 0.000 0.722 4243 K HN 0.424 nan 8.250 nan 0.000 0.446 4244 I N 0.246 120.828 120.570 0.021 0.000 2.252 4244 I HA -0.232 3.944 4.170 0.010 0.000 0.245 4244 I C 2.345 178.461 176.117 -0.002 0.000 1.102 4244 I CA 0.741 62.043 61.300 0.003 0.000 1.385 4244 I CB -0.186 37.815 38.000 0.002 0.000 1.064 4244 I HN -0.053 nan 8.210 nan 0.000 0.414 4245 V N 0.439 120.355 119.914 0.003 0.000 2.515 4245 V HA -0.192 3.934 4.120 0.010 0.000 0.250 4245 V C 2.328 178.421 176.094 -0.003 0.000 1.058 4245 V CA 1.607 63.908 62.300 0.001 0.000 1.064 4245 V CB 0.157 31.985 31.823 0.008 0.000 0.675 4245 V HN 0.216 nan 8.190 nan 0.000 0.461 4246 V N -0.068 119.844 119.914 -0.004 0.000 2.379 4246 V HA -0.171 3.956 4.120 0.010 0.000 0.245 4246 V C 2.482 178.571 176.094 -0.008 0.000 1.044 4246 V CA 2.103 64.399 62.300 -0.006 0.000 1.036 4246 V CB -0.635 31.184 31.823 -0.007 0.000 0.664 4246 V HN 0.646 nan 8.190 nan 0.000 0.453 4247 E N 1.087 121.281 120.200 -0.009 0.000 2.072 4247 E HA -0.157 4.199 4.350 0.010 0.000 0.191 4247 E C 2.112 178.702 176.600 -0.018 0.000 0.985 4247 E CA 1.628 58.020 56.400 -0.013 0.000 0.801 4247 E CB -0.477 29.214 29.700 -0.015 0.000 0.750 4247 E HN 0.489 nan 8.360 nan 0.000 0.452 4248 A N 0.829 123.638 122.820 -0.019 0.000 1.902 4248 A HA -0.059 4.267 4.320 0.010 0.000 0.217 4248 A C 2.454 180.025 177.584 -0.022 0.000 1.181 4248 A CA 2.071 54.094 52.037 -0.024 0.000 0.623 4248 A CB -1.046 17.940 19.000 -0.024 0.000 0.818 4248 A HN 0.393 nan 8.150 nan 0.000 0.443 4249 A N -0.116 122.694 122.820 -0.017 0.000 1.908 4249 A HA -0.191 4.135 4.320 0.010 0.000 0.218 4249 A C 2.200 179.773 177.584 -0.018 0.000 1.181 4249 A CA 1.547 53.573 52.037 -0.018 0.000 0.627 4249 A CB -0.511 18.480 19.000 -0.015 0.000 0.818 4249 A HN 0.563 nan 8.150 nan 0.000 0.445 4250 R N -0.718 119.773 120.500 -0.015 0.000 2.117 4250 R HA -0.149 4.197 4.340 0.010 0.000 0.243 4250 R C 2.198 178.489 176.300 -0.015 0.000 1.143 4250 R CA 1.775 57.867 56.100 -0.014 0.000 0.968 4250 R CB -0.273 30.020 30.300 -0.012 0.000 0.863 4250 R HN 0.504 nan 8.270 nan 0.000 0.444 4251 R N 0.011 120.500 120.500 -0.019 0.000 2.275 4251 R HA 0.062 4.409 4.340 0.010 0.000 0.199 4251 R C 1.371 177.660 176.300 -0.020 0.000 0.989 4251 R CA 0.564 56.651 56.100 -0.021 0.000 1.016 4251 R CB 0.226 30.509 30.300 -0.028 0.000 0.918 4251 R HN 0.182 nan 8.270 nan 0.000 0.473 4252 L N 0.344 121.555 121.223 -0.021 0.000 2.808 4252 L HA 0.249 4.596 4.340 0.010 0.000 0.246 4252 L C 0.207 177.065 176.870 -0.020 0.000 1.153 4252 L CA -0.233 54.595 54.840 -0.020 0.000 0.956 4252 L CB 0.299 42.345 42.059 -0.023 0.000 1.270 4252 L HN 0.028 nan 8.230 nan 0.000 0.528 4253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 4253 L HA 0.000 4.346 4.340 0.010 0.000 0.249 4253 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 4253 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502