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 3l5q_1_O DATA FIRST_RESID 401 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DIILGIRVQD SVILASSKAV TRGISVLKDS DDKTRQLSPH TLMSFAGEAG DATA SEQUENCE DTVQFAEYIQ ANIQLYSIRE DYELSPQAVS SFVRQELAKS IRSRRPYQVN DATA SEQUENCE VLIGGYDKKK NKPELYQIDY LGTKVELPYG AHGYSGFYTF SLLDHHYRPD DATA SEQUENCE MTTEEGLDLL KLCVQELEKR MPMDFKGVIV KIVDKDGIRQ VDDFQAQ 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.350 176.300 0.084 0.000 1.140 401 M CA 0.000 55.336 55.300 0.061 0.000 0.988 401 M CB 0.000 32.620 32.600 0.033 0.000 1.302 4002 I N 3.601 124.134 120.570 -0.061 0.000 2.297 4002 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 4002 I C -0.223 175.854 176.117 -0.067 0.000 1.033 4002 I CA -0.532 60.694 61.300 -0.123 0.000 1.253 4002 I CB 0.902 38.688 38.000 -0.356 0.000 1.396 4002 I HN 0.226 nan 8.210 nan 0.000 0.476 4003 I N 8.262 128.824 120.570 -0.013 0.000 2.411 4003 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 4003 I C -0.159 175.969 176.117 0.017 0.000 1.012 4003 I CA -0.387 60.923 61.300 0.016 0.000 1.119 4003 I CB 1.322 39.379 38.000 0.095 0.000 1.261 4003 I HN 0.426 nan 8.210 nan 0.000 0.448 4004 L N 4.678 125.903 121.223 0.003 0.000 2.279 4004 L HA 0.973 5.313 4.340 -0.000 0.000 0.262 4004 L C 0.048 176.933 176.870 0.026 0.000 1.019 4004 L CA -0.703 54.153 54.840 0.025 0.000 0.823 4004 L CB 2.634 44.706 42.059 0.022 0.000 1.358 4004 L HN 0.648 nan 8.230 nan 0.000 0.432 4005 G N 1.468 110.297 108.800 0.049 0.000 2.658 4005 G HA2 0.468 4.428 3.960 -0.000 0.000 0.301 4005 G HA3 0.468 4.428 3.960 -0.000 0.000 0.301 4005 G C -2.150 172.785 174.900 0.058 0.000 1.481 4005 G CA -0.389 44.734 45.100 0.039 0.000 0.931 4005 G HN 0.613 nan 8.290 nan 0.000 0.573 4006 I N 1.464 122.068 120.570 0.056 0.000 2.569 4006 I HA 0.741 4.911 4.170 -0.000 0.000 0.290 4006 I C -0.763 175.405 176.117 0.084 0.000 1.088 4006 I CA -1.205 60.142 61.300 0.079 0.000 1.047 4006 I CB 2.038 40.104 38.000 0.109 0.000 1.237 4006 I HN 0.529 nan 8.210 nan 0.000 0.421 4007 R N 7.230 127.775 120.500 0.074 0.000 2.265 4007 R HA 0.529 4.869 4.340 -0.000 0.000 0.319 4007 R C -0.688 175.730 176.300 0.196 0.000 1.006 4007 R CA -0.197 55.955 56.100 0.087 0.000 0.880 4007 R CB 1.392 31.696 30.300 0.006 0.000 1.077 4007 R HN 0.711 nan 8.270 nan 0.000 0.454 4008 V N 2.499 122.509 119.914 0.160 0.000 6.113 4008 V HA 0.289 4.409 4.120 -0.000 0.000 0.273 4008 V C 1.435 177.585 176.094 0.093 0.000 1.580 4008 V CA 0.052 62.445 62.300 0.154 0.000 0.634 4008 V CB -0.186 31.704 31.823 0.111 0.000 1.447 4008 V HN 0.780 nan 8.190 nan 0.000 0.389 4009 Q N -0.376 119.460 119.800 0.059 0.000 2.134 4009 Q HA 0.014 4.354 4.340 -0.000 0.000 0.195 4009 Q C 1.307 177.355 176.000 0.079 0.000 0.958 4009 Q CA 1.761 57.590 55.803 0.044 0.000 0.840 4009 Q CB 0.175 28.925 28.738 0.021 0.000 0.918 4009 Q HN 0.823 nan 8.270 nan 0.000 0.467 4010 D N -0.157 120.305 120.400 0.104 0.000 2.431 4010 D HA 0.184 4.824 4.640 -0.000 0.000 0.213 4010 D C -0.421 176.016 176.300 0.229 0.000 1.130 4010 D CA 0.563 54.663 54.000 0.167 0.000 0.834 4010 D CB 1.135 41.995 40.800 0.100 0.000 0.985 4010 D HN 0.269 nan 8.370 nan 0.000 0.504 4011 S N -1.527 114.287 115.700 0.190 0.000 2.663 4011 S HA 0.468 4.938 4.470 -0.000 0.000 0.264 4011 S C -1.389 173.292 174.600 0.136 0.000 1.112 4011 S CA -0.828 57.484 58.200 0.186 0.000 0.823 4011 S CB 1.599 64.862 63.200 0.106 0.000 1.111 4011 S HN -0.186 nan 8.310 nan 0.000 0.476 4012 V N 1.006 120.991 119.914 0.118 0.000 2.735 4012 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 4012 V C -0.836 175.293 176.094 0.058 0.000 1.061 4012 V CA -0.631 61.719 62.300 0.083 0.000 0.913 4012 V CB 1.539 33.409 31.823 0.079 0.000 1.005 4012 V HN 0.880 nan 8.190 nan 0.000 0.428 4013 I N 4.456 125.051 120.570 0.042 0.000 2.545 4013 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 4013 I C -1.105 175.009 176.117 -0.005 0.000 1.040 4013 I CA -0.542 60.764 61.300 0.009 0.000 1.068 4013 I CB 2.078 40.082 38.000 0.006 0.000 1.251 4013 I HN 0.325 nan 8.210 nan 0.000 0.424 4014 L N 5.515 126.718 121.223 -0.034 0.000 2.381 4014 L HA 0.768 5.108 4.340 -0.000 0.000 0.274 4014 L C -0.215 176.608 176.870 -0.079 0.000 0.988 4014 L CA -0.558 54.261 54.840 -0.036 0.000 0.824 4014 L CB 1.951 43.997 42.059 -0.021 0.000 1.263 4014 L HN 0.659 nan 8.230 nan 0.000 0.410 4015 A N 2.131 124.910 122.820 -0.069 0.000 2.320 4015 A HA 0.927 5.247 4.320 -0.000 0.000 0.334 4015 A C -0.489 177.054 177.584 -0.067 0.000 1.147 4015 A CA -0.478 51.506 52.037 -0.088 0.000 0.820 4015 A CB 1.387 20.345 19.000 -0.070 0.000 1.218 4015 A HN 0.599 nan 8.150 nan 0.000 0.482 4016 S N 0.758 116.418 115.700 -0.066 0.000 2.599 4016 S HA 0.363 4.833 4.470 -0.000 0.000 0.269 4016 S C -0.310 174.274 174.600 -0.027 0.000 1.135 4016 S CA -0.278 57.880 58.200 -0.070 0.000 1.027 4016 S CB 1.004 64.135 63.200 -0.115 0.000 1.129 4016 S HN 1.588 nan 8.310 nan 0.000 0.458 4017 S N 2.636 118.329 115.700 -0.012 0.000 2.561 4017 S HA 0.079 4.549 4.470 -0.000 0.000 0.294 4017 S C 0.608 175.256 174.600 0.081 0.000 1.294 4017 S CA -0.034 58.215 58.200 0.083 0.000 1.055 4017 S CB 0.311 63.553 63.200 0.071 0.000 0.819 4017 S HN 0.682 nan 8.310 nan 0.000 0.503 4018 K N 1.470 121.944 120.400 0.123 0.000 2.404 4018 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 4018 K C 0.497 177.140 176.600 0.072 0.000 1.023 4018 K CA 0.320 56.653 56.287 0.076 0.000 1.094 4018 K CB 0.216 32.759 32.500 0.071 0.000 0.841 4018 K HN 0.728 nan 8.250 nan 0.000 0.523 4019 A N 1.116 123.993 122.820 0.095 0.000 2.324 4019 A HA 0.540 4.860 4.320 -0.000 0.000 0.330 4019 A C -0.541 177.086 177.584 0.071 0.000 1.165 4019 A CA -0.537 51.549 52.037 0.081 0.000 0.813 4019 A CB 1.290 20.350 19.000 0.101 0.000 1.197 4019 A HN -0.030 nan 8.150 nan 0.000 0.484 4020 V N 2.357 122.306 119.914 0.058 0.000 2.443 4020 V HA 0.498 4.618 4.120 -0.000 0.000 0.293 4020 V C -0.289 175.833 176.094 0.047 0.000 1.021 4020 V CA -0.327 62.006 62.300 0.055 0.000 0.848 4020 V CB 1.585 33.439 31.823 0.052 0.000 0.998 4020 V HN 0.947 nan 8.190 nan 0.000 0.424 4021 T N 5.116 119.698 114.554 0.047 0.000 2.807 4021 T HA 0.508 4.858 4.350 -0.000 0.000 0.279 4021 T C -0.036 174.684 174.700 0.033 0.000 0.993 4021 T CA -0.742 61.382 62.100 0.039 0.000 0.970 4021 T CB 1.562 70.456 68.868 0.043 0.000 0.950 4021 T HN 0.322 nan 8.240 nan 0.000 0.441 4022 R N 2.370 122.886 120.500 0.027 0.000 2.790 4022 R HA 0.482 4.822 4.340 -0.000 0.000 0.274 4022 R C 1.301 177.612 176.300 0.018 0.000 1.334 4022 R CA 0.103 56.217 56.100 0.023 0.000 1.543 4022 R CB -0.072 30.241 30.300 0.021 0.000 1.154 4022 R HN 1.130 nan 8.270 nan 0.000 0.601 4023 G N 2.174 110.985 108.800 0.019 0.000 4.610 4023 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.323 4023 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.323 4023 G C 0.851 175.760 174.900 0.015 0.000 1.377 4023 G CA 0.544 45.654 45.100 0.015 0.000 1.023 4023 G HN 0.510 nan 8.290 nan 0.000 0.755 4024 I N 0.715 121.293 120.570 0.012 0.000 2.927 4024 I HA 0.372 4.542 4.170 -0.000 0.000 0.268 4024 I C 0.750 176.873 176.117 0.010 0.000 1.153 4024 I CA 1.124 62.430 61.300 0.010 0.000 1.459 4024 I CB 0.316 38.321 38.000 0.007 0.000 1.149 4024 I HN 0.300 nan 8.210 nan 0.000 0.443 4025 S N 0.351 116.058 115.700 0.012 0.000 2.593 4025 S HA 0.425 4.895 4.470 -0.000 0.000 0.297 4025 S C -0.479 174.130 174.600 0.015 0.000 1.112 4025 S CA -0.509 57.698 58.200 0.011 0.000 1.043 4025 S CB 2.424 65.630 63.200 0.010 0.000 1.054 4025 S HN -0.034 nan 8.310 nan 0.000 0.516 4026 V N 4.262 124.185 119.914 0.014 0.000 2.389 4026 V HA 0.167 4.287 4.120 -0.000 0.000 0.264 4026 V C 0.942 177.047 176.094 0.018 0.000 1.049 4026 V CA 0.070 62.382 62.300 0.019 0.000 0.932 4026 V CB 0.360 32.192 31.823 0.015 0.000 1.011 4026 V HN 0.825 nan 8.190 nan 0.000 0.475 4027 L N 3.650 124.886 121.223 0.023 0.000 2.162 4027 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 4027 L C 1.136 178.019 176.870 0.022 0.000 1.086 4027 L CA 1.052 55.905 54.840 0.022 0.000 0.778 4027 L CB 0.029 42.103 42.059 0.025 0.000 0.928 4027 L HN 0.481 nan 8.230 nan 0.000 0.446 4028 K N -0.044 120.372 120.400 0.027 0.000 2.464 4028 K HA 0.164 4.484 4.320 -0.000 0.000 0.253 4028 K C -1.105 175.512 176.600 0.028 0.000 0.933 4028 K CA -0.424 55.879 56.287 0.027 0.000 0.801 4028 K CB 1.832 34.351 32.500 0.031 0.000 1.271 4028 K HN -0.101 nan 8.250 nan 0.000 0.430 4029 D N 0.081 120.495 120.400 0.023 0.000 2.463 4029 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 4029 D C -0.331 175.985 176.300 0.027 0.000 1.174 4029 D CA -0.261 53.752 54.000 0.022 0.000 0.829 4029 D CB 0.526 41.333 40.800 0.012 0.000 0.993 4029 D HN 0.266 nan 8.370 nan 0.000 0.497 4030 S N -0.823 114.895 115.700 0.029 0.000 2.680 4030 S HA 0.198 4.668 4.470 -0.000 0.000 0.153 4030 S C -1.351 173.265 174.600 0.027 0.000 1.224 4030 S CA -0.948 57.269 58.200 0.028 0.000 1.197 4030 S CB -0.075 63.139 63.200 0.023 0.000 1.634 4030 S HN -0.053 nan 8.310 nan 0.000 0.422 4031 D N 1.967 122.383 120.400 0.028 0.000 2.392 4031 D HA 0.374 5.014 4.640 -0.000 0.000 0.228 4031 D C -0.920 175.379 176.300 -0.001 0.000 1.074 4031 D CA 0.160 54.175 54.000 0.025 0.000 0.838 4031 D CB 1.329 42.151 40.800 0.037 0.000 1.067 4031 D HN 0.337 nan 8.370 nan 0.000 0.511 4032 D N 2.989 123.387 120.400 -0.004 0.000 2.348 4032 D HA 0.013 4.653 4.640 -0.000 0.000 0.259 4032 D C -0.087 176.158 176.300 -0.091 0.000 1.296 4032 D CA 0.087 54.065 54.000 -0.037 0.000 0.931 4032 D CB 0.444 41.236 40.800 -0.012 0.000 1.067 4032 D HN 0.200 nan 8.370 nan 0.000 0.503 4033 K N 2.624 122.901 120.400 -0.205 0.000 3.192 4033 K HA 0.123 4.443 4.320 -0.000 0.000 0.269 4033 K C -0.050 175.991 176.600 -0.932 0.000 1.270 4033 K CA -0.082 55.896 56.287 -0.515 0.000 1.249 4033 K CB 0.218 32.467 32.500 -0.419 0.000 1.528 4033 K HN 0.258 nan 8.250 nan 0.000 0.360 4034 T N -0.050 114.205 114.554 -0.498 0.000 3.159 4034 T HA 0.269 4.619 4.350 -0.000 0.000 0.343 4034 T C -1.621 173.129 174.700 0.083 0.000 1.364 4034 T CA -0.916 61.035 62.100 -0.248 0.000 1.102 4034 T CB 0.955 69.730 68.868 -0.156 0.000 1.263 4034 T HN 0.087 nan 8.240 nan 0.000 0.477 4035 R N 3.009 123.657 120.500 0.248 0.000 2.460 4035 R HA 0.371 4.711 4.340 -0.000 0.000 0.303 4035 R C -0.097 176.263 176.300 0.100 0.000 0.968 4035 R CA -0.730 55.475 56.100 0.175 0.000 0.889 4035 R CB 1.546 31.961 30.300 0.191 0.000 1.123 4035 R HN 0.744 nan 8.270 nan 0.000 0.455 4036 Q N 3.433 123.266 119.800 0.056 0.000 2.296 4036 Q HA 0.108 4.448 4.340 -0.000 0.000 0.263 4036 Q C 0.366 176.380 176.000 0.023 0.000 1.026 4036 Q CA 0.036 55.858 55.803 0.031 0.000 0.912 4036 Q CB 0.678 29.421 28.738 0.008 0.000 1.198 4036 Q HN 0.586 nan 8.270 nan 0.000 0.407 4037 L N 2.493 123.731 121.223 0.024 0.000 2.558 4037 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 4037 L C 0.134 177.001 176.870 -0.004 0.000 1.128 4037 L CA 0.201 55.046 54.840 0.009 0.000 0.868 4037 L CB -0.103 41.966 42.059 0.017 0.000 1.006 4037 L HN 0.767 nan 8.230 nan 0.000 0.454 4038 S N -4.713 110.984 115.700 -0.005 0.000 2.787 4038 S HA 0.088 4.558 4.470 -0.000 0.000 0.280 4038 S C -2.547 172.026 174.600 -0.045 0.000 0.889 4038 S CA -0.975 57.215 58.200 -0.017 0.000 0.926 4038 S CB 0.283 63.480 63.200 -0.004 0.000 1.167 4038 S HN -0.265 nan 8.310 nan 0.000 0.471 4039 P HA -0.223 nan 4.420 nan 0.000 0.229 4039 P C 0.510 177.574 177.300 -0.393 0.000 1.147 4039 P CA 2.363 65.291 63.100 -0.286 0.000 0.949 4039 P CB -0.308 31.186 31.700 -0.343 0.000 0.786 4040 H N -3.658 115.426 119.070 0.023 0.000 2.467 4040 H HA 0.399 4.955 4.556 -0.000 0.000 0.275 4040 H C -0.502 174.863 175.328 0.061 0.000 1.131 4040 H CA -0.091 55.986 56.048 0.050 0.000 0.989 4040 H CB 0.124 29.936 29.762 0.083 0.000 1.696 4040 H HN -0.090 nan 8.280 nan 0.000 0.574 4041 T N 1.500 116.117 114.554 0.106 0.000 3.109 4041 T HA 0.314 4.663 4.350 -0.000 0.000 0.311 4041 T C -1.359 173.382 174.700 0.067 0.000 1.011 4041 T CA -0.548 61.607 62.100 0.092 0.000 1.026 4041 T CB 1.641 70.551 68.868 0.069 0.000 1.047 4041 T HN 0.025 nan 8.240 nan 0.000 0.448 4042 L N 3.436 124.706 121.223 0.079 0.000 2.342 4042 L HA 0.823 5.163 4.340 -0.000 0.000 0.271 4042 L C -0.917 176.008 176.870 0.091 0.000 1.008 4042 L CA -0.813 54.068 54.840 0.068 0.000 0.818 4042 L CB 1.868 43.958 42.059 0.051 0.000 1.296 4042 L HN 0.755 nan 8.230 nan 0.000 0.427 4043 M N 3.723 123.388 119.600 0.107 0.000 2.106 4043 M HA 0.446 4.926 4.480 -0.000 0.000 0.288 4043 M C -0.828 175.568 176.300 0.160 0.000 0.941 4043 M CA -0.349 55.046 55.300 0.159 0.000 0.934 4043 M CB 1.443 34.165 32.600 0.203 0.000 1.551 4043 M HN 0.780 nan 8.290 nan 0.000 0.437 4044 S N 3.942 119.688 115.700 0.078 0.000 2.646 4044 S HA 0.887 5.357 4.470 -0.000 0.000 0.276 4044 S C -0.690 173.950 174.600 0.067 0.000 1.222 4044 S CA -0.480 57.664 58.200 -0.093 0.000 1.014 4044 S CB 1.129 64.267 63.200 -0.103 0.000 0.991 4044 S HN 0.633 nan 8.310 nan 0.000 0.533 4045 F N -2.241 117.753 119.950 0.075 0.000 2.688 4045 F HA 0.897 5.424 4.527 -0.000 0.000 0.308 4045 F C -0.759 175.063 175.800 0.037 0.000 1.117 4045 F CA -1.085 56.953 58.000 0.064 0.000 0.976 4045 F CB 0.959 40.003 39.000 0.074 0.000 1.291 4045 F HN 0.952 nan 8.300 nan 0.000 0.439 4046 A N 0.998 123.977 122.820 0.265 0.000 2.609 4046 A HA 1.039 5.359 4.320 -0.000 0.000 0.291 4046 A C -0.226 177.400 177.584 0.069 0.000 1.096 4046 A CA -0.310 51.830 52.037 0.172 0.000 0.684 4046 A CB 1.229 20.281 19.000 0.088 0.000 1.282 4046 A HN 2.640 nan 8.150 nan 0.000 0.412 4047 G N -0.332 108.490 108.800 0.037 0.000 2.347 4047 G HA2 0.465 4.425 3.960 -0.000 0.000 0.224 4047 G HA3 0.465 4.425 3.960 -0.000 0.000 0.224 4047 G C -0.455 174.430 174.900 -0.026 0.000 1.318 4047 G CA 0.122 45.199 45.100 -0.039 0.000 1.016 4047 G HN 1.289 nan 8.290 nan 0.000 0.469 4048 E N 0.610 120.775 120.200 -0.058 0.000 2.461 4048 E HA 0.479 4.829 4.350 -0.000 0.000 0.263 4048 E C 1.573 178.170 176.600 -0.004 0.000 1.143 4048 E CA 1.334 57.711 56.400 -0.038 0.000 0.994 4048 E CB 0.769 30.441 29.700 -0.048 0.000 0.973 4048 E HN 1.251 nan 8.360 nan 0.000 0.457 4049 A N 2.799 125.621 122.820 0.004 0.000 1.828 4049 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 4049 A C 1.921 179.520 177.584 0.025 0.000 1.203 4049 A CA 1.968 54.017 52.037 0.019 0.000 0.614 4049 A CB -1.333 17.677 19.000 0.016 0.000 0.844 4049 A HN 0.719 nan 8.150 nan 0.000 0.445 4050 G N -1.305 107.508 108.800 0.022 0.000 2.492 4050 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.214 4050 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.214 4050 G C 0.989 175.904 174.900 0.024 0.000 1.147 4050 G CA 0.962 46.077 45.100 0.026 0.000 0.809 4050 G HN 0.396 nan 8.290 nan 0.000 0.533 4051 D N 0.519 120.938 120.400 0.032 0.000 2.190 4051 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 4051 D C 2.416 178.697 176.300 -0.031 0.000 0.992 4051 D CA 1.435 55.470 54.000 0.057 0.000 0.854 4051 D CB -0.341 40.504 40.800 0.074 0.000 0.936 4051 D HN 0.259 nan 8.370 nan 0.000 0.462 4052 T N 0.133 114.654 114.554 -0.056 0.000 2.545 4052 T HA -0.149 4.201 4.350 -0.000 0.000 0.261 4052 T C 2.151 176.650 174.700 -0.334 0.000 1.097 4052 T CA 1.926 63.940 62.100 -0.143 0.000 1.189 4052 T CB -0.501 68.373 68.868 0.011 0.000 0.863 4052 T HN -0.102 nan 8.240 nan 0.000 0.405 4053 V N 2.315 122.084 119.914 -0.243 0.000 2.252 4053 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 4053 V C 2.944 178.920 176.094 -0.197 0.000 1.056 4053 V CA 2.134 64.275 62.300 -0.266 0.000 1.022 4053 V CB -0.811 30.986 31.823 -0.043 0.000 0.641 4053 V HN 0.552 nan 8.190 nan 0.000 0.445 4054 Q N -1.194 118.554 119.800 -0.086 0.000 2.217 4054 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 4054 Q C 2.079 178.037 176.000 -0.070 0.000 0.988 4054 Q CA 2.245 58.031 55.803 -0.029 0.000 0.878 4054 Q CB -0.524 28.242 28.738 0.047 0.000 0.909 4054 Q HN 0.726 nan 8.270 nan 0.000 0.424 4055 F N 0.874 120.602 119.950 -0.371 0.000 2.074 4055 F HA -0.080 4.447 4.527 -0.000 0.000 0.293 4055 F C 2.280 177.910 175.800 -0.284 0.000 1.116 4055 F CA 1.356 59.040 58.000 -0.527 0.000 1.212 4055 F CB -0.452 38.070 39.000 -0.795 0.000 0.998 4055 F HN 0.025 nan 8.300 nan 0.000 0.471 4056 A N 0.001 122.638 122.820 -0.304 0.000 1.986 4056 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 4056 A C 2.112 179.564 177.584 -0.221 0.000 1.171 4056 A CA 2.106 53.947 52.037 -0.327 0.000 0.640 4056 A CB -0.917 17.766 19.000 -0.528 0.000 0.811 4056 A HN 0.616 nan 8.150 nan 0.000 0.451 4057 E N -1.945 118.159 120.200 -0.161 0.000 2.107 4057 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 4057 E C 1.834 178.402 176.600 -0.053 0.000 0.982 4057 E CA 1.099 57.457 56.400 -0.070 0.000 0.809 4057 E CB -0.286 29.399 29.700 -0.024 0.000 0.756 4057 E HN 0.796 nan 8.360 nan 0.000 0.459 4058 Y N 1.588 121.770 120.300 -0.196 0.000 2.165 4058 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 4058 Y C 1.898 177.686 175.900 -0.186 0.000 1.155 4058 Y CA 1.362 59.359 58.100 -0.171 0.000 1.164 4058 Y CB -0.052 38.298 38.460 -0.184 0.000 0.978 4058 Y HN -0.016 nan 8.280 nan 0.000 0.513 4059 I N 0.653 120.968 120.570 -0.425 0.000 2.252 4059 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 4059 I C 2.478 178.473 176.117 -0.204 0.000 1.102 4059 I CA 1.525 62.595 61.300 -0.384 0.000 1.385 4059 I CB -1.496 36.255 38.000 -0.416 0.000 1.064 4059 I HN 0.418 nan 8.210 nan 0.000 0.414 4060 Q N 0.946 120.655 119.800 -0.152 0.000 2.030 4060 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 4060 Q C 2.360 178.309 176.000 -0.085 0.000 0.986 4060 Q CA 2.465 58.220 55.803 -0.079 0.000 0.843 4060 Q CB 0.008 28.721 28.738 -0.041 0.000 0.904 4060 Q HN 0.484 nan 8.270 nan 0.000 0.420 4061 A N 0.944 123.704 122.820 -0.099 0.000 1.859 4061 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 4061 A C 1.778 179.295 177.584 -0.112 0.000 1.198 4061 A CA 2.066 54.053 52.037 -0.084 0.000 0.629 4061 A CB -1.048 17.915 19.000 -0.062 0.000 0.830 4061 A HN 0.540 nan 8.150 nan 0.000 0.446 4062 N N -0.701 117.881 118.700 -0.197 0.000 2.443 4062 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 4062 N C 1.288 176.692 175.510 -0.178 0.000 1.037 4062 N CA 1.134 54.064 53.050 -0.201 0.000 0.896 4062 N CB -0.039 38.284 38.487 -0.274 0.000 0.959 4062 N HN 0.473 nan 8.380 nan 0.000 0.442 4063 I N -0.340 120.149 120.570 -0.135 0.000 3.081 4063 I HA -0.017 4.153 4.170 -0.000 0.000 0.274 4063 I C 1.591 177.687 176.117 -0.035 0.000 1.178 4063 I CA 0.635 61.869 61.300 -0.110 0.000 1.460 4063 I CB -0.575 37.369 38.000 -0.094 0.000 1.137 4063 I HN 0.199 nan 8.210 nan 0.000 0.443 4064 Q N 0.432 120.210 119.800 -0.036 0.000 2.291 4064 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 4064 Q C 2.137 178.133 176.000 -0.006 0.000 0.970 4064 Q CA 1.051 56.845 55.803 -0.014 0.000 0.876 4064 Q CB 0.128 28.854 28.738 -0.019 0.000 0.935 4064 Q HN 0.313 nan 8.270 nan 0.000 0.455 4065 L N -0.929 120.284 121.223 -0.017 0.000 2.095 4065 L HA -0.109 4.231 4.340 -0.000 0.000 0.204 4065 L C 1.986 178.859 176.870 0.005 0.000 1.080 4065 L CA 1.508 56.339 54.840 -0.015 0.000 0.759 4065 L CB -0.459 41.582 42.059 -0.031 0.000 0.914 4065 L HN 0.169 nan 8.230 nan 0.000 0.439 4066 Y N -0.634 119.597 120.300 -0.115 0.000 2.293 4066 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 4066 Y C 2.552 178.417 175.900 -0.059 0.000 1.137 4066 Y CA 1.504 59.540 58.100 -0.106 0.000 1.202 4066 Y CB -0.357 38.001 38.460 -0.169 0.000 0.990 4066 Y HN 0.226 nan 8.280 nan 0.000 0.537 4067 S N 0.105 115.908 115.700 0.173 0.000 2.348 4067 S HA -0.160 4.310 4.470 -0.000 0.000 0.221 4067 S C 1.888 176.503 174.600 0.025 0.000 1.033 4067 S CA 1.514 59.781 58.200 0.111 0.000 1.010 4067 S CB -0.512 62.728 63.200 0.066 0.000 0.891 4067 S HN 0.379 nan 8.310 nan 0.000 0.442 4068 I N 1.802 122.373 120.570 0.000 0.000 2.286 4068 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 4068 I C 2.376 178.464 176.117 -0.048 0.000 1.115 4068 I CA 1.149 62.439 61.300 -0.017 0.000 1.392 4068 I CB -0.702 37.289 38.000 -0.016 0.000 1.065 4068 I HN 0.211 nan 8.210 nan 0.000 0.418 4069 R N 0.664 121.108 120.500 -0.093 0.000 2.062 4069 R HA -0.101 4.239 4.340 -0.000 0.000 0.229 4069 R C 1.234 177.436 176.300 -0.162 0.000 1.128 4069 R CA 1.354 57.374 56.100 -0.134 0.000 0.960 4069 R CB 0.009 30.201 30.300 -0.180 0.000 0.855 4069 R HN 0.302 nan 8.270 nan 0.000 0.432 4070 E N 0.444 120.502 120.200 -0.236 0.000 2.465 4070 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 4070 E C -0.467 176.110 176.600 -0.038 0.000 1.028 4070 E CA 0.016 56.305 56.400 -0.184 0.000 0.899 4070 E CB 0.222 29.731 29.700 -0.318 0.000 1.032 4070 E HN 0.301 nan 8.360 nan 0.000 0.468 4071 D N 0.530 120.923 120.400 -0.011 0.000 2.733 4071 D HA -0.254 4.386 4.640 -0.000 0.000 0.232 4071 D C -1.265 175.133 176.300 0.162 0.000 1.161 4071 D CA 0.829 54.859 54.000 0.050 0.000 0.653 4071 D CB -0.990 39.823 40.800 0.022 0.000 1.052 4071 D HN 0.212 nan 8.370 nan 0.000 0.424 4072 Y N 0.126 120.431 120.300 0.009 0.000 2.442 4072 Y HA 0.413 4.963 4.550 -0.000 0.000 0.344 4072 Y C -0.519 175.456 175.900 0.124 0.000 0.976 4072 Y CA -1.523 56.616 58.100 0.064 0.000 1.040 4072 Y CB 1.491 39.995 38.460 0.072 0.000 1.228 4072 Y HN -0.097 nan 8.280 nan 0.000 0.451 4073 E N 6.528 126.630 120.200 -0.163 0.000 1.996 4073 E HA 0.146 4.496 4.350 -0.000 0.000 0.280 4073 E C -0.514 175.885 176.600 -0.334 0.000 1.092 4073 E CA -0.309 56.002 56.400 -0.148 0.000 0.862 4073 E CB 0.431 30.111 29.700 -0.034 0.000 1.066 4073 E HN 0.751 nan 8.360 nan 0.000 0.396 4074 L N 3.716 124.833 121.223 -0.177 0.000 2.615 4074 L HA -0.088 4.252 4.340 -0.000 0.000 0.284 4074 L C 0.733 177.470 176.870 -0.222 0.000 1.237 4074 L CA 0.386 55.071 54.840 -0.259 0.000 0.905 4074 L CB 0.393 42.228 42.059 -0.374 0.000 1.149 4074 L HN 0.534 nan 8.230 nan 0.000 0.499 4075 S N 4.505 120.075 115.700 -0.216 0.000 2.576 4075 S HA 0.206 4.676 4.470 -0.000 0.000 0.276 4075 S C -1.733 172.809 174.600 -0.096 0.000 1.339 4075 S CA -1.202 56.918 58.200 -0.133 0.000 1.039 4075 S CB 1.265 64.407 63.200 -0.098 0.000 0.902 4075 S HN 0.466 nan 8.310 nan 0.000 0.516 4076 P HA -0.202 nan 4.420 nan 0.000 0.215 4076 P C 1.886 179.124 177.300 -0.104 0.000 1.163 4076 P CA 1.167 64.272 63.100 0.009 0.000 0.894 4076 P CB -0.065 31.712 31.700 0.128 0.000 0.791 4077 Q N -0.316 119.442 119.800 -0.070 0.000 2.133 4077 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 4077 Q C 1.958 177.799 176.000 -0.265 0.000 0.991 4077 Q CA 2.611 58.276 55.803 -0.229 0.000 0.867 4077 Q CB -0.948 27.774 28.738 -0.026 0.000 0.911 4077 Q HN 0.176 nan 8.270 nan 0.000 0.417 4078 A N -0.615 122.104 122.820 -0.169 0.000 1.874 4078 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 4078 A C 2.377 179.880 177.584 -0.135 0.000 1.189 4078 A CA 1.257 53.202 52.037 -0.153 0.000 0.615 4078 A CB -0.646 18.247 19.000 -0.177 0.000 0.830 4078 A HN 0.226 nan 8.150 nan 0.000 0.443 4079 V N 0.476 120.306 119.914 -0.141 0.000 2.324 4079 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 4079 V C 2.886 178.966 176.094 -0.022 0.000 1.060 4079 V CA 2.447 64.712 62.300 -0.060 0.000 1.042 4079 V CB -1.077 30.714 31.823 -0.053 0.000 0.650 4079 V HN 0.732 nan 8.190 nan 0.000 0.450 4080 S N -0.364 115.232 115.700 -0.174 0.000 2.354 4080 S HA -0.263 4.207 4.470 -0.000 0.000 0.219 4080 S C 2.172 176.683 174.600 -0.149 0.000 1.035 4080 S CA 2.275 60.321 58.200 -0.256 0.000 1.037 4080 S CB -0.564 62.158 63.200 -0.797 0.000 0.956 4080 S HN 0.492 nan 8.310 nan 0.000 0.428 4081 S N -0.231 115.372 115.700 -0.161 0.000 2.507 4081 S HA 0.042 4.512 4.470 -0.000 0.000 0.235 4081 S C 1.203 175.820 174.600 0.030 0.000 0.988 4081 S CA 0.889 59.047 58.200 -0.070 0.000 0.944 4081 S CB -0.627 62.531 63.200 -0.070 0.000 0.762 4081 S HN 0.646 nan 8.310 nan 0.000 0.526 4082 F N 1.080 120.971 119.950 -0.098 0.000 2.179 4082 F HA 0.104 4.631 4.527 -0.000 0.000 0.292 4082 F C 1.995 177.790 175.800 -0.008 0.000 1.089 4082 F CA 0.780 58.741 58.000 -0.064 0.000 1.295 4082 F CB -0.755 38.179 39.000 -0.111 0.000 1.041 4082 F HN -0.027 nan 8.300 nan 0.000 0.487 4083 V N 1.873 121.688 119.914 -0.165 0.000 2.332 4083 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 4083 V C 2.724 178.785 176.094 -0.055 0.000 1.055 4083 V CA 2.318 64.520 62.300 -0.162 0.000 1.038 4083 V CB -0.794 31.054 31.823 0.043 0.000 0.651 4083 V HN 0.360 nan 8.190 nan 0.000 0.450 4084 R N 0.262 120.736 120.500 -0.043 0.000 2.080 4084 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 4084 R C 2.518 178.792 176.300 -0.043 0.000 1.137 4084 R CA 2.421 58.506 56.100 -0.026 0.000 0.943 4084 R CB -0.390 29.896 30.300 -0.023 0.000 0.846 4084 R HN 0.784 nan 8.270 nan 0.000 0.431 4085 Q N -0.084 119.676 119.800 -0.067 0.000 2.181 4085 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 4085 Q C 1.471 177.440 176.000 -0.051 0.000 0.980 4085 Q CA 1.607 57.382 55.803 -0.046 0.000 0.862 4085 Q CB -0.063 28.668 28.738 -0.013 0.000 0.905 4085 Q HN 0.258 nan 8.270 nan 0.000 0.429 4086 E N 0.586 120.713 120.200 -0.121 0.000 2.268 4086 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 4086 E C 1.958 178.655 176.600 0.161 0.000 0.995 4086 E CA 0.731 57.130 56.400 -0.001 0.000 0.836 4086 E CB 0.059 29.705 29.700 -0.091 0.000 0.763 4086 E HN 0.509 nan 8.360 nan 0.000 0.491 4087 L N -0.273 121.004 121.223 0.089 0.000 2.168 4087 L HA 0.048 4.388 4.340 -0.000 0.000 0.203 4087 L C 2.385 179.245 176.870 -0.018 0.000 1.078 4087 L CA 0.768 55.620 54.840 0.020 0.000 0.780 4087 L CB -0.326 41.680 42.059 -0.087 0.000 0.939 4087 L HN -0.003 nan 8.230 nan 0.000 0.451 4088 A N -0.156 122.646 122.820 -0.029 0.000 2.015 4088 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 4088 A C 2.311 179.878 177.584 -0.029 0.000 1.163 4088 A CA 1.426 53.437 52.037 -0.044 0.000 0.646 4088 A CB -0.284 18.693 19.000 -0.037 0.000 0.806 4088 A HN 0.252 nan 8.150 nan 0.000 0.448 4089 K N -0.065 120.332 120.400 -0.006 0.000 2.103 4089 K HA -0.090 4.229 4.320 -0.000 0.000 0.204 4089 K C 2.137 178.724 176.600 -0.023 0.000 1.052 4089 K CA 1.445 57.730 56.287 -0.003 0.000 0.945 4089 K CB -0.091 32.422 32.500 0.022 0.000 0.722 4089 K HN 0.604 nan 8.250 nan 0.000 0.443 4090 S N -0.022 115.668 115.700 -0.017 0.000 2.593 4090 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 4090 S C 1.596 176.156 174.600 -0.065 0.000 0.966 4090 S CA 0.119 58.277 58.200 -0.070 0.000 0.914 4090 S CB 0.039 63.198 63.200 -0.069 0.000 0.776 4090 S HN 0.089 nan 8.310 nan 0.000 0.523 4091 I N 1.606 122.145 120.570 -0.052 0.000 2.584 4091 I HA 0.328 4.498 4.170 -0.000 0.000 0.255 4091 I C 2.279 178.367 176.117 -0.047 0.000 1.145 4091 I CA 0.475 61.742 61.300 -0.056 0.000 1.462 4091 I CB -0.223 37.718 38.000 -0.098 0.000 1.102 4091 I HN 0.210 nan 8.210 nan 0.000 0.433 4092 R N -0.290 120.182 120.500 -0.046 0.000 2.388 4092 R HA 0.164 4.504 4.340 -0.000 0.000 0.247 4092 R C 0.943 177.217 176.300 -0.044 0.000 0.931 4092 R CA 0.027 56.104 56.100 -0.039 0.000 1.082 4092 R CB 0.176 30.456 30.300 -0.033 0.000 1.135 4092 R HN 0.389 nan 8.270 nan 0.000 0.525 4093 S N -1.119 114.546 115.700 -0.059 0.000 2.652 4093 S HA 0.172 4.642 4.470 -0.000 0.000 0.267 4093 S C 1.170 175.726 174.600 -0.073 0.000 1.201 4093 S CA -0.631 57.525 58.200 -0.075 0.000 0.996 4093 S CB 1.559 64.691 63.200 -0.114 0.000 1.054 4093 S HN 0.196 nan 8.310 nan 0.000 0.561 4094 R N 0.134 120.585 120.500 -0.081 0.000 2.070 4094 R HA 0.096 4.436 4.340 -0.000 0.000 0.227 4094 R C 0.978 177.235 176.300 -0.073 0.000 1.147 4094 R CA 1.132 57.191 56.100 -0.068 0.000 0.924 4094 R CB -0.161 30.099 30.300 -0.066 0.000 0.827 4094 R HN 0.636 nan 8.270 nan 0.000 0.431 4095 R N 1.564 122.004 120.500 -0.100 0.000 2.265 4095 R HA 0.286 4.626 4.340 -0.000 0.000 0.328 4095 R C -2.597 173.615 176.300 -0.147 0.000 0.969 4095 R CA -1.963 54.078 56.100 -0.099 0.000 0.832 4095 R CB 1.439 31.686 30.300 -0.088 0.000 1.139 4095 R HN 0.001 nan 8.270 nan 0.000 0.457 4096 P HA 0.097 nan 4.420 nan 0.000 0.281 4096 P C -1.120 176.158 177.300 -0.037 0.000 1.252 4096 P CA -0.367 62.683 63.100 -0.084 0.000 0.778 4096 P CB 0.306 32.005 31.700 -0.002 0.000 0.895 4097 Y N 1.680 121.944 120.300 -0.060 0.000 2.865 4097 Y HA -0.071 4.479 4.550 -0.000 0.000 0.338 4097 Y C 1.360 177.207 175.900 -0.090 0.000 1.269 4097 Y CA 0.704 58.740 58.100 -0.107 0.000 1.585 4097 Y CB -0.228 38.112 38.460 -0.200 0.000 1.224 4097 Y HN 0.330 nan 8.280 nan 0.000 0.554 4098 Q N 3.307 123.151 119.800 0.073 0.000 2.730 4098 Q HA 0.423 4.763 4.340 -0.000 0.000 0.244 4098 Q C -1.174 174.762 176.000 -0.106 0.000 1.176 4098 Q CA -0.321 55.466 55.803 -0.026 0.000 1.024 4098 Q CB 0.935 29.606 28.738 -0.111 0.000 1.215 4098 Q HN 0.356 nan 8.270 nan 0.000 0.542 4099 V N 1.924 121.760 119.914 -0.129 0.000 2.760 4099 V HA 0.391 4.511 4.120 -0.000 0.000 0.309 4099 V C -0.621 175.352 176.094 -0.201 0.000 1.077 4099 V CA -0.962 61.210 62.300 -0.213 0.000 0.910 4099 V CB 2.423 34.000 31.823 -0.409 0.000 1.008 4099 V HN 0.571 nan 8.190 nan 0.000 0.424 4100 N N 2.460 121.045 118.700 -0.191 0.000 2.361 4100 N HA 0.785 5.525 4.740 -0.000 0.000 0.302 4100 N C -0.825 174.601 175.510 -0.141 0.000 1.074 4100 N CA -0.286 52.548 53.050 -0.360 0.000 0.850 4100 N CB 2.526 40.594 38.487 -0.698 0.000 1.228 4100 N HN 0.615 nan 8.380 nan 0.000 0.491 4101 V N -1.135 118.766 119.914 -0.022 0.000 3.114 4101 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 4101 V C -0.958 175.342 176.094 0.344 0.000 1.168 4101 V CA -0.951 61.489 62.300 0.234 0.000 1.015 4101 V CB 2.343 34.313 31.823 0.247 0.000 1.050 4101 V HN 0.405 nan 8.190 nan 0.000 0.433 4102 L N 3.315 124.701 121.223 0.272 0.000 2.356 4102 L HA 0.637 4.977 4.340 -0.000 0.000 0.277 4102 L C -0.974 176.002 176.870 0.178 0.000 0.996 4102 L CA -0.441 54.521 54.840 0.202 0.000 0.822 4102 L CB 1.948 44.088 42.059 0.135 0.000 1.256 4102 L HN 0.610 nan 8.230 nan 0.000 0.413 4103 I N 2.298 122.982 120.570 0.189 0.000 2.378 4103 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 4103 I C 0.242 176.471 176.117 0.187 0.000 0.992 4103 I CA -0.320 61.091 61.300 0.184 0.000 1.154 4103 I CB 2.077 40.191 38.000 0.190 0.000 1.315 4103 I HN 0.626 nan 8.210 nan 0.000 0.448 4104 G N 3.453 112.340 108.800 0.144 0.000 2.701 4104 G HA2 0.762 4.722 3.960 -0.000 0.000 0.300 4104 G HA3 0.762 4.722 3.960 -0.000 0.000 0.300 4104 G C -1.027 173.950 174.900 0.128 0.000 1.410 4104 G CA -0.659 44.515 45.100 0.124 0.000 1.014 4104 G HN 0.882 nan 8.290 nan 0.000 0.509 4105 G N -0.618 108.267 108.800 0.141 0.000 2.559 4105 G HA2 0.490 4.450 3.960 -0.000 0.000 0.291 4105 G HA3 0.490 4.450 3.960 -0.000 0.000 0.291 4105 G C -2.259 172.752 174.900 0.184 0.000 1.424 4105 G CA -0.731 44.470 45.100 0.167 0.000 0.786 4105 G HN 0.659 nan 8.290 nan 0.000 0.485 4106 Y N 1.140 121.485 120.300 0.074 0.000 2.335 4106 Y HA 0.412 4.962 4.550 -0.000 0.000 0.339 4106 Y C -0.032 175.850 175.900 -0.029 0.000 0.987 4106 Y CA -0.565 57.545 58.100 0.017 0.000 1.140 4106 Y CB 1.567 40.025 38.460 -0.003 0.000 1.173 4106 Y HN 0.400 nan 8.280 nan 0.000 0.486 4107 D N 6.002 126.269 120.400 -0.222 0.000 2.383 4107 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 4107 D C 0.571 176.776 176.300 -0.158 0.000 1.263 4107 D CA 0.094 54.003 54.000 -0.152 0.000 0.936 4107 D CB 0.873 41.587 40.800 -0.142 0.000 1.053 4107 D HN 0.544 nan 8.370 nan 0.000 0.507 4108 K N 2.561 122.923 120.400 -0.064 0.000 2.442 4108 K HA -0.155 4.165 4.320 -0.000 0.000 0.198 4108 K C 1.502 178.101 176.600 -0.003 0.000 1.044 4108 K CA 0.594 56.870 56.287 -0.017 0.000 0.948 4108 K CB 0.161 32.610 32.500 -0.085 0.000 0.762 4108 K HN 0.389 nan 8.250 nan 0.000 0.472 4109 K N 0.536 120.923 120.400 -0.021 0.000 2.308 4109 K HA 0.059 4.379 4.320 -0.000 0.000 0.197 4109 K C 1.138 177.729 176.600 -0.014 0.000 1.049 4109 K CA 0.493 56.786 56.287 0.009 0.000 0.991 4109 K CB 0.426 32.950 32.500 0.041 0.000 0.836 4109 K HN -0.084 nan 8.250 nan 0.000 0.500 4110 K N 0.286 120.649 120.400 -0.061 0.000 2.353 4110 K HA 0.179 4.499 4.320 -0.000 0.000 0.195 4110 K C -0.211 176.324 176.600 -0.110 0.000 1.031 4110 K CA 0.017 56.260 56.287 -0.074 0.000 1.079 4110 K CB 0.432 32.882 32.500 -0.085 0.000 0.857 4110 K HN 0.074 nan 8.250 nan 0.000 0.535 4111 N N 2.185 120.798 118.700 -0.145 0.000 2.710 4111 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 4111 N C -0.986 174.300 175.510 -0.374 0.000 1.059 4111 N CA 1.258 54.210 53.050 -0.163 0.000 0.720 4111 N CB -0.717 37.800 38.487 0.050 0.000 0.983 4111 N HN 0.362 nan 8.380 nan 0.000 0.544 4112 K N -0.045 120.014 120.400 -0.568 0.000 2.328 4112 K HA 0.566 4.886 4.320 -0.000 0.000 0.246 4112 K C -2.588 173.651 176.600 -0.603 0.000 0.955 4112 K CA -1.578 54.448 56.287 -0.435 0.000 0.817 4112 K CB 2.334 34.705 32.500 -0.215 0.000 1.208 4112 K HN -0.149 nan 8.250 nan 0.000 0.432 4113 P HA 0.313 nan 4.420 nan 0.000 0.287 4113 P C -1.429 175.810 177.300 -0.101 0.000 1.270 4113 P CA -0.608 62.413 63.100 -0.131 0.000 0.844 4113 P CB 1.110 32.839 31.700 0.048 0.000 1.068 4114 E N 0.861 121.024 120.200 -0.062 0.000 2.292 4114 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 4114 E C -1.408 175.114 176.600 -0.130 0.000 0.881 4114 E CA -0.884 55.439 56.400 -0.128 0.000 0.754 4114 E CB 2.198 31.870 29.700 -0.047 0.000 1.201 4114 E HN 0.227 nan 8.360 nan 0.000 0.425 4115 L N 3.239 124.290 121.223 -0.287 0.000 2.349 4115 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 4115 L C -1.937 174.713 176.870 -0.367 0.000 0.996 4115 L CA -0.432 54.289 54.840 -0.198 0.000 0.825 4115 L CB 0.732 42.720 42.059 -0.120 0.000 1.243 4115 L HN 0.442 nan 8.230 nan 0.000 0.412 4116 Y N 3.055 123.357 120.300 0.005 0.000 2.429 4116 Y HA 0.584 5.134 4.550 -0.000 0.000 0.342 4116 Y C -0.124 175.795 175.900 0.032 0.000 1.004 4116 Y CA -0.441 57.665 58.100 0.010 0.000 1.075 4116 Y CB 1.878 40.353 38.460 0.025 0.000 1.214 4116 Y HN 0.501 nan 8.280 nan 0.000 0.455 4117 Q N 3.974 123.875 119.800 0.168 0.000 2.333 4117 Q HA 0.640 4.980 4.340 -0.000 0.000 0.268 4117 Q C -1.667 174.458 176.000 0.209 0.000 1.007 4117 Q CA -0.525 55.361 55.803 0.138 0.000 0.810 4117 Q CB 1.381 30.113 28.738 -0.010 0.000 1.264 4117 Q HN 0.756 nan 8.270 nan 0.000 0.452 4118 I N 3.432 124.188 120.570 0.310 0.000 2.478 4118 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 4118 I C -0.780 175.430 176.117 0.155 0.000 1.042 4118 I CA -0.988 60.434 61.300 0.202 0.000 1.067 4118 I CB 1.902 39.979 38.000 0.128 0.000 1.233 4118 I HN 0.625 nan 8.210 nan 0.000 0.431 4119 D N 4.076 124.529 120.400 0.088 0.000 2.332 4119 D HA 0.104 4.744 4.640 -0.000 0.000 0.252 4119 D C 0.857 177.106 176.300 -0.086 0.000 1.050 4119 D CA -0.613 53.369 54.000 -0.031 0.000 0.970 4119 D CB 0.566 41.418 40.800 0.088 0.000 1.141 4119 D HN 0.600 nan 8.370 nan 0.000 0.485 4120 Y N -0.541 119.644 120.300 -0.192 0.000 2.538 4120 Y HA -0.054 4.496 4.550 -0.000 0.000 0.287 4120 Y C 1.054 176.882 175.900 -0.120 0.000 1.157 4120 Y CA 0.901 58.890 58.100 -0.184 0.000 1.338 4120 Y CB -0.600 37.760 38.460 -0.167 0.000 0.970 4120 Y HN 0.329 nan 8.280 nan 0.000 0.564 4121 L N 0.102 120.886 121.223 -0.732 0.000 2.529 4121 L HA 0.277 4.617 4.340 -0.000 0.000 0.223 4121 L C 1.781 178.489 176.870 -0.270 0.000 1.113 4121 L CA 0.749 55.233 54.840 -0.592 0.000 0.861 4121 L CB -0.304 41.412 42.059 -0.572 0.000 1.012 4121 L HN 0.586 nan 8.230 nan 0.000 0.461 4122 G N 0.096 108.783 108.800 -0.189 0.000 2.144 4122 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 4122 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 4122 G C 0.289 175.151 174.900 -0.064 0.000 0.988 4122 G CA 0.059 45.099 45.100 -0.100 0.000 0.659 4122 G HN 0.221 nan 8.290 nan 0.000 0.522 4123 T N 1.914 116.428 114.554 -0.067 0.000 2.751 4123 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 4123 T C 0.158 174.875 174.700 0.029 0.000 0.919 4123 T CA 0.458 62.545 62.100 -0.021 0.000 1.136 4123 T CB 1.249 70.105 68.868 -0.020 0.000 0.875 4123 T HN 0.328 nan 8.240 nan 0.000 0.532 4124 K N 3.330 123.750 120.400 0.034 0.000 2.345 4124 K HA 0.682 5.002 4.320 -0.000 0.000 0.255 4124 K C -1.646 175.001 176.600 0.078 0.000 0.934 4124 K CA -0.706 55.624 56.287 0.071 0.000 0.801 4124 K CB 2.139 34.673 32.500 0.057 0.000 1.137 4124 K HN 0.435 nan 8.250 nan 0.000 0.424 4125 V N 2.556 122.531 119.914 0.102 0.000 3.048 4125 V HA 0.335 4.455 4.120 -0.000 0.000 0.303 4125 V C -1.345 174.781 176.094 0.054 0.000 1.214 4125 V CA -0.742 61.599 62.300 0.067 0.000 0.984 4125 V CB 2.061 33.889 31.823 0.007 0.000 1.054 4125 V HN 0.878 nan 8.190 nan 0.000 0.430 4126 E N 4.705 124.893 120.200 -0.019 0.000 2.249 4126 E HA 0.588 4.938 4.350 -0.000 0.000 0.280 4126 E C -1.619 174.828 176.600 -0.255 0.000 1.016 4126 E CA -0.281 55.972 56.400 -0.245 0.000 0.830 4126 E CB 1.447 30.928 29.700 -0.364 0.000 1.081 4126 E HN 0.649 nan 8.360 nan 0.000 0.395 4127 L N 4.342 125.378 121.223 -0.312 0.000 2.359 4127 L HA 0.365 4.705 4.340 -0.000 0.000 0.256 4127 L C -1.981 174.673 176.870 -0.360 0.000 1.026 4127 L CA -2.041 52.593 54.840 -0.344 0.000 0.828 4127 L CB 2.214 44.067 42.059 -0.344 0.000 1.406 4127 L HN 0.341 nan 8.230 nan 0.000 0.413 4128 P HA -0.003 nan 4.420 nan 0.000 0.221 4128 P C -1.262 175.766 177.300 -0.453 0.000 1.155 4128 P CA 1.040 63.837 63.100 -0.504 0.000 0.812 4128 P CB 0.196 31.408 31.700 -0.814 0.000 0.801 4129 Y N -3.913 116.137 120.300 -0.417 0.000 2.624 4129 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 4129 Y C -0.321 175.418 175.900 -0.267 0.000 1.155 4129 Y CA -1.651 56.255 58.100 -0.325 0.000 1.046 4129 Y CB 0.644 38.870 38.460 -0.389 0.000 1.316 4129 Y HN -0.057 nan 8.280 nan 0.000 0.457 4130 G N -0.052 108.807 108.800 0.097 0.000 2.623 4130 G HA2 0.877 4.837 3.960 -0.000 0.000 0.290 4130 G HA3 0.877 4.837 3.960 -0.000 0.000 0.290 4130 G C -2.055 172.967 174.900 0.203 0.000 1.437 4130 G CA -0.497 44.688 45.100 0.141 0.000 0.798 4130 G HN 1.561 nan 8.290 nan 0.000 0.488 4131 A N 0.204 123.085 122.820 0.102 0.000 2.599 4131 A HA 0.767 5.087 4.320 -0.000 0.000 0.294 4131 A C -1.615 175.816 177.584 -0.254 0.000 1.055 4131 A CA -0.705 51.296 52.037 -0.059 0.000 0.683 4131 A CB 1.262 20.252 19.000 -0.017 0.000 1.278 4131 A HN 0.839 nan 8.150 nan 0.000 0.412 4132 H N -0.118 118.957 119.070 0.009 0.000 2.710 4132 H HA 0.774 5.330 4.556 -0.000 0.000 0.361 4132 H C 0.955 176.261 175.328 -0.037 0.000 1.175 4132 H CA 0.586 56.628 56.048 -0.011 0.000 1.206 4132 H CB 1.679 31.450 29.762 0.016 0.000 1.750 4132 H HN 2.025 nan 8.280 nan 0.000 0.553 4133 G N 0.153 109.007 108.800 0.089 0.000 2.525 4133 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.248 4133 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.248 4133 G C -0.037 174.820 174.900 -0.072 0.000 1.238 4133 G CA 0.490 45.561 45.100 -0.048 0.000 0.926 4133 G HN 0.589 nan 8.290 nan 0.000 0.574 4134 Y N 1.419 121.780 120.300 0.102 0.000 2.466 4134 Y HA 0.262 4.812 4.550 -0.000 0.000 0.272 4134 Y C 3.040 179.049 175.900 0.181 0.000 1.169 4134 Y CA 1.205 59.396 58.100 0.152 0.000 1.285 4134 Y CB 0.183 38.642 38.460 -0.001 0.000 1.078 4134 Y HN 0.391 nan 8.280 nan 0.000 0.523 4135 S N -0.080 115.742 115.700 0.204 0.000 2.407 4135 S HA -0.266 4.204 4.470 -0.000 0.000 0.235 4135 S C 2.414 177.025 174.600 0.019 0.000 1.036 4135 S CA 1.472 59.748 58.200 0.127 0.000 1.013 4135 S CB -0.760 62.450 63.200 0.018 0.000 0.820 4135 S HN 0.713 nan 8.310 nan 0.000 0.476 4136 G N -0.005 108.658 108.800 -0.229 0.000 2.443 4136 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 4136 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 4136 G C 1.024 175.522 174.900 -0.670 0.000 1.131 4136 G CA 0.383 44.937 45.100 -0.911 0.000 0.775 4136 G HN 0.505 nan 8.290 nan 0.000 0.547 4137 F N -0.295 119.412 119.950 -0.405 0.000 2.206 4137 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 4137 F C 2.273 177.893 175.800 -0.300 0.000 1.090 4137 F CA 0.679 58.450 58.000 -0.381 0.000 1.323 4137 F CB -0.416 38.273 39.000 -0.518 0.000 1.028 4137 F HN 0.160 nan 8.300 nan 0.000 0.492 4138 Y N -0.677 119.722 120.300 0.165 0.000 2.475 4138 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 4138 Y C 2.449 178.411 175.900 0.102 0.000 1.121 4138 Y CA 1.144 59.314 58.100 0.117 0.000 1.257 4138 Y CB -0.768 37.747 38.460 0.092 0.000 1.026 4138 Y HN 0.075 nan 8.280 nan 0.000 0.555 4139 T N -4.675 110.013 114.554 0.224 0.000 3.000 4139 T HA 0.027 4.377 4.350 -0.000 0.000 0.248 4139 T C 1.416 176.273 174.700 0.261 0.000 1.034 4139 T CA 0.068 62.293 62.100 0.209 0.000 1.060 4139 T CB -0.545 68.436 68.868 0.188 0.000 0.983 4139 T HN 0.010 nan 8.240 nan 0.000 0.482 4140 F N 3.502 123.450 119.950 -0.002 0.000 2.365 4140 F HA 0.076 4.603 4.527 -0.000 0.000 0.300 4140 F C 2.762 178.549 175.800 -0.022 0.000 1.090 4140 F CA 0.197 58.178 58.000 -0.033 0.000 1.408 4140 F CB -0.771 38.209 39.000 -0.033 0.000 1.060 4140 F HN 0.364 nan 8.300 nan 0.000 0.534 4141 S N -0.395 115.419 115.700 0.190 0.000 2.387 4141 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 4141 S C 2.127 176.800 174.600 0.122 0.000 1.026 4141 S CA 0.661 58.937 58.200 0.127 0.000 0.972 4141 S CB -0.833 62.436 63.200 0.115 0.000 0.814 4141 S HN 0.358 nan 8.310 nan 0.000 0.477 4142 L N 0.854 122.162 121.223 0.142 0.000 2.056 4142 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 4142 L C 2.571 179.504 176.870 0.106 0.000 1.078 4142 L CA 1.040 55.991 54.840 0.186 0.000 0.749 4142 L CB -0.575 41.592 42.059 0.180 0.000 0.901 4142 L HN 0.293 nan 8.230 nan 0.000 0.433 4143 L N -0.814 120.352 121.223 -0.094 0.000 2.005 4143 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 4143 L C 2.272 178.980 176.870 -0.270 0.000 1.072 4143 L CA 1.015 55.603 54.840 -0.420 0.000 0.744 4143 L CB -0.843 40.482 42.059 -1.224 0.000 0.895 4143 L HN 0.251 nan 8.230 nan 0.000 0.433 4144 D N -0.630 119.692 120.400 -0.131 0.000 2.192 4144 D HA -0.295 4.345 4.640 -0.000 0.000 0.189 4144 D C 2.023 178.392 176.300 0.116 0.000 1.007 4144 D CA 2.043 56.088 54.000 0.076 0.000 0.859 4144 D CB -0.285 40.559 40.800 0.074 0.000 0.936 4144 D HN 0.386 nan 8.370 nan 0.000 0.447 4145 H N -0.401 118.634 119.070 -0.058 0.000 2.317 4145 H HA 0.012 4.568 4.556 -0.000 0.000 0.304 4145 H C 1.339 176.553 175.328 -0.191 0.000 1.067 4145 H CA 1.732 57.679 56.048 -0.168 0.000 1.352 4145 H CB -0.382 29.199 29.762 -0.301 0.000 1.398 4145 H HN 0.267 nan 8.280 nan 0.000 0.510 4146 H N -1.773 117.235 119.070 -0.103 0.000 2.529 4146 H HA 0.101 4.657 4.556 -0.000 0.000 0.277 4146 H C -0.606 174.703 175.328 -0.031 0.000 1.004 4146 H CA -0.097 55.838 56.048 -0.188 0.000 1.167 4146 H CB 0.041 29.689 29.762 -0.189 0.000 1.445 4146 H HN 0.248 nan 8.280 nan 0.000 0.554 4147 Y N 1.465 121.764 120.300 -0.002 0.000 2.327 4147 Y HA 0.417 4.967 4.550 -0.000 0.000 0.336 4147 Y C -0.554 175.375 175.900 0.048 0.000 1.035 4147 Y CA -1.188 56.928 58.100 0.027 0.000 1.165 4147 Y CB 0.293 38.787 38.460 0.057 0.000 1.181 4147 Y HN -0.084 nan 8.280 nan 0.000 0.494 4148 R N 6.598 126.753 120.500 -0.574 0.000 2.711 4148 R HA 0.418 4.758 4.340 -0.000 0.000 0.284 4148 R C -2.247 173.480 176.300 -0.955 0.000 0.968 4148 R CA -2.467 53.307 56.100 -0.544 0.000 0.924 4148 R CB 1.170 31.320 30.300 -0.250 0.000 1.162 4148 R HN 0.422 nan 8.270 nan 0.000 0.465 4149 P HA 0.050 nan 4.420 nan 0.000 0.249 4149 P C -0.518 176.678 177.300 -0.174 0.000 1.229 4149 P CA 0.391 63.283 63.100 -0.347 0.000 0.788 4149 P CB 0.245 31.904 31.700 -0.068 0.000 1.072 4150 D N -2.174 118.121 120.400 -0.174 0.000 2.358 4150 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 4150 D C 0.493 176.743 176.300 -0.084 0.000 1.123 4150 D CA -0.099 53.845 54.000 -0.093 0.000 0.833 4150 D CB -0.613 40.145 40.800 -0.071 0.000 0.946 4150 D HN 0.037 nan 8.370 nan 0.000 0.505 4151 M N 1.742 121.269 119.600 -0.121 0.000 2.238 4151 M HA 0.108 4.588 4.480 -0.000 0.000 0.350 4151 M C 0.516 176.803 176.300 -0.020 0.000 1.321 4151 M CA -0.062 55.191 55.300 -0.078 0.000 1.097 4151 M CB 0.952 33.498 32.600 -0.090 0.000 1.713 4151 M HN 0.140 nan 8.290 nan 0.000 0.455 4152 T N -0.041 114.507 114.554 -0.009 0.000 2.795 4152 T HA 0.048 4.398 4.350 -0.000 0.000 0.314 4152 T C 1.128 175.843 174.700 0.025 0.000 1.069 4152 T CA -0.457 61.649 62.100 0.009 0.000 1.071 4152 T CB 0.465 69.338 68.868 0.007 0.000 0.988 4152 T HN 0.723 nan 8.240 nan 0.000 0.543 4153 T N 0.275 114.848 114.554 0.033 0.000 2.833 4153 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 4153 T C 1.811 176.538 174.700 0.045 0.000 1.054 4153 T CA 1.532 63.658 62.100 0.043 0.000 1.135 4153 T CB -0.337 68.555 68.868 0.038 0.000 0.869 4153 T HN 0.818 nan 8.240 nan 0.000 0.466 4154 E N 1.583 121.804 120.200 0.035 0.000 2.046 4154 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 4154 E C 2.094 178.717 176.600 0.037 0.000 0.982 4154 E CA 1.260 57.683 56.400 0.038 0.000 0.800 4154 E CB -0.207 29.509 29.700 0.026 0.000 0.756 4154 E HN 0.509 nan 8.360 nan 0.000 0.449 4155 E N -0.860 119.353 120.200 0.023 0.000 2.219 4155 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 4155 E C 1.793 178.411 176.600 0.030 0.000 0.998 4155 E CA 0.991 57.399 56.400 0.013 0.000 0.818 4155 E CB -0.233 29.465 29.700 -0.004 0.000 0.741 4155 E HN 0.440 nan 8.360 nan 0.000 0.477 4156 G N 0.238 109.068 108.800 0.051 0.000 2.492 4156 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 4156 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 4156 G C 1.485 176.441 174.900 0.095 0.000 1.147 4156 G CA -0.160 44.988 45.100 0.080 0.000 0.809 4156 G HN 0.081 nan 8.290 nan 0.000 0.533 4157 L N 0.563 121.847 121.223 0.102 0.000 2.046 4157 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 4157 L C 2.483 179.467 176.870 0.189 0.000 1.077 4157 L CA 1.210 56.151 54.840 0.170 0.000 0.747 4157 L CB -0.328 41.847 42.059 0.193 0.000 0.896 4157 L HN 0.127 nan 8.230 nan 0.000 0.432 4158 D N 0.116 120.575 120.400 0.098 0.000 2.087 4158 D HA -0.226 4.414 4.640 -0.000 0.000 0.192 4158 D C 2.011 178.331 176.300 0.034 0.000 0.993 4158 D CA 1.163 55.188 54.000 0.041 0.000 0.828 4158 D CB -0.333 40.465 40.800 -0.002 0.000 0.968 4158 D HN 0.127 nan 8.370 nan 0.000 0.448 4159 L N 0.791 122.030 121.223 0.027 0.000 2.261 4159 L HA -0.118 4.222 4.340 -0.000 0.000 0.216 4159 L C 1.910 178.817 176.870 0.061 0.000 1.114 4159 L CA 1.154 56.002 54.840 0.014 0.000 0.777 4159 L CB -0.321 41.758 42.059 0.033 0.000 0.910 4159 L HN 0.069 nan 8.230 nan 0.000 0.440 4160 L N -0.645 120.652 121.223 0.123 0.000 2.095 4160 L HA -0.161 4.179 4.340 -0.000 0.000 0.204 4160 L C 2.418 179.433 176.870 0.243 0.000 1.080 4160 L CA 1.560 56.502 54.840 0.170 0.000 0.759 4160 L CB -0.710 41.458 42.059 0.182 0.000 0.914 4160 L HN 0.393 nan 8.230 nan 0.000 0.439 4161 K N -0.300 120.269 120.400 0.280 0.000 2.152 4161 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 4161 K C 2.085 178.726 176.600 0.069 0.000 1.048 4161 K CA 1.127 57.496 56.287 0.138 0.000 0.933 4161 K CB -0.011 32.395 32.500 -0.156 0.000 0.721 4161 K HN 0.179 nan 8.250 nan 0.000 0.447 4162 L N 0.530 121.780 121.223 0.045 0.000 2.201 4162 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 4162 L C 2.102 179.007 176.870 0.058 0.000 1.105 4162 L CA 1.297 56.148 54.840 0.018 0.000 0.775 4162 L CB -0.236 41.803 42.059 -0.035 0.000 0.913 4162 L HN 0.231 nan 8.230 nan 0.000 0.440 4163 C N -2.461 116.890 119.300 0.086 0.000 2.500 4163 C HA -0.067 4.393 4.460 -0.000 0.000 0.279 4163 C C 2.648 177.707 174.990 0.115 0.000 1.288 4163 C CA 0.583 59.663 59.018 0.102 0.000 1.710 4163 C CB -0.617 27.183 27.740 0.101 0.000 2.052 4163 C HN 0.383 nan 8.230 nan 0.000 0.488 4164 V N 0.898 120.897 119.914 0.143 0.000 2.324 4164 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 4164 V C 2.462 178.661 176.094 0.175 0.000 1.060 4164 V CA 2.001 64.415 62.300 0.189 0.000 1.042 4164 V CB -0.924 31.059 31.823 0.266 0.000 0.650 4164 V HN 0.627 nan 8.190 nan 0.000 0.450 4165 Q N -0.463 119.402 119.800 0.109 0.000 2.084 4165 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 4165 Q C 2.355 178.391 176.000 0.061 0.000 0.978 4165 Q CA 1.931 57.773 55.803 0.065 0.000 0.844 4165 Q CB -0.176 28.578 28.738 0.026 0.000 0.898 4165 Q HN 0.695 nan 8.270 nan 0.000 0.426 4166 E N 0.833 121.075 120.200 0.069 0.000 2.150 4166 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 4166 E C 1.644 178.249 176.600 0.007 0.000 0.985 4166 E CA 0.893 57.328 56.400 0.059 0.000 0.814 4166 E CB -0.141 29.621 29.700 0.103 0.000 0.752 4166 E HN 0.309 nan 8.360 nan 0.000 0.466 4167 L N 0.205 121.449 121.223 0.035 0.000 2.217 4167 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 4167 L C 2.176 179.109 176.870 0.105 0.000 1.107 4167 L CA 1.190 56.012 54.840 -0.031 0.000 0.783 4167 L CB -0.209 41.854 42.059 0.006 0.000 0.919 4167 L HN 0.158 nan 8.230 nan 0.000 0.442 4168 E N -0.286 120.014 120.200 0.166 0.000 2.285 4168 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 4168 E C 1.969 178.557 176.600 -0.019 0.000 0.997 4168 E CA 0.582 57.023 56.400 0.067 0.000 0.845 4168 E CB 0.208 29.907 29.700 -0.002 0.000 0.782 4168 E HN 0.317 nan 8.360 nan 0.000 0.491 4169 K N 0.491 120.875 120.400 -0.026 0.000 2.044 4169 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 4169 K C 1.576 178.136 176.600 -0.067 0.000 1.045 4169 K CA 0.639 56.903 56.287 -0.038 0.000 0.951 4169 K CB 0.431 32.923 32.500 -0.014 0.000 0.738 4169 K HN -0.133 nan 8.250 nan 0.000 0.443 4170 R N -0.069 120.352 120.500 -0.132 0.000 2.468 4170 R HA 0.243 4.583 4.340 -0.000 0.000 0.280 4170 R C -0.016 176.081 176.300 -0.337 0.000 0.963 4170 R CA 0.001 56.006 56.100 -0.158 0.000 1.083 4170 R CB 0.552 30.827 30.300 -0.042 0.000 1.200 4170 R HN 0.272 nan 8.270 nan 0.000 0.541 4171 M N 1.201 120.592 119.600 -0.348 0.000 2.243 4171 M HA 0.294 4.774 4.480 -0.000 0.000 0.324 4171 M C -1.758 174.498 176.300 -0.074 0.000 1.031 4171 M CA -2.018 53.102 55.300 -0.301 0.000 0.949 4171 M CB 2.302 34.686 32.600 -0.360 0.000 1.615 4171 M HN -0.238 nan 8.290 nan 0.000 0.430 4172 P HA 0.001 nan 4.420 nan 0.000 0.221 4172 P C -0.149 177.162 177.300 0.019 0.000 1.150 4172 P CA 0.931 64.024 63.100 -0.011 0.000 0.800 4172 P CB 0.171 31.864 31.700 -0.012 0.000 0.787 4173 M N 0.487 120.127 119.600 0.067 0.000 2.235 4173 M HA 0.129 4.609 4.480 -0.000 0.000 0.351 4173 M C 0.127 176.498 176.300 0.117 0.000 1.178 4173 M CA -0.786 54.581 55.300 0.111 0.000 1.143 4173 M CB -0.329 32.370 32.600 0.164 0.000 1.530 4173 M HN -0.195 nan 8.290 nan 0.000 0.461 4174 D N 3.321 123.743 120.400 0.038 0.000 2.428 4174 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 4174 D C 0.153 176.428 176.300 -0.041 0.000 1.123 4174 D CA -0.325 53.621 54.000 -0.091 0.000 0.869 4174 D CB 0.027 40.777 40.800 -0.084 0.000 1.032 4174 D HN 0.426 nan 8.370 nan 0.000 0.506 4175 F N 1.421 121.372 119.950 0.002 0.000 2.727 4175 F HA 0.374 4.901 4.527 -0.000 0.000 0.302 4175 F C 1.144 176.953 175.800 0.014 0.000 1.097 4175 F CA -0.725 57.282 58.000 0.012 0.000 1.330 4175 F CB -0.023 38.988 39.000 0.018 0.000 1.084 4175 F HN 0.051 nan 8.300 nan 0.000 0.578 4176 K N 1.192 121.451 120.400 -0.234 0.000 3.160 4176 K HA -0.121 4.199 4.320 -0.000 0.000 0.280 4176 K C 0.691 177.279 176.600 -0.020 0.000 1.154 4176 K CA 0.753 56.974 56.287 -0.110 0.000 0.822 4176 K CB -1.838 30.652 32.500 -0.016 0.000 1.239 4176 K HN 1.092 nan 8.250 nan 0.000 0.489 4177 G N -1.858 106.934 108.800 -0.013 0.000 2.549 4177 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.404 4177 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.404 4177 G C -0.435 174.646 174.900 0.301 0.000 1.292 4177 G CA -0.244 44.939 45.100 0.139 0.000 0.935 4177 G HN 0.876 nan 8.290 nan 0.000 0.512 4178 V N -2.545 117.508 119.914 0.233 0.000 3.141 4178 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 4178 V C 0.193 176.328 176.094 0.069 0.000 1.157 4178 V CA -1.369 61.020 62.300 0.149 0.000 1.041 4178 V CB 2.061 33.958 31.823 0.123 0.000 1.071 4178 V HN 1.109 nan 8.190 nan 0.000 0.441 4179 I N 1.421 121.988 120.570 -0.006 0.000 2.418 4179 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 4179 I C -0.842 175.195 176.117 -0.132 0.000 1.008 4179 I CA -0.886 60.384 61.300 -0.050 0.000 1.104 4179 I CB 2.044 40.022 38.000 -0.036 0.000 1.264 4179 I HN 0.438 nan 8.210 nan 0.000 0.438 4180 V N 6.641 126.420 119.914 -0.226 0.000 2.394 4180 V HA 0.418 4.538 4.120 -0.000 0.000 0.282 4180 V C -0.003 175.985 176.094 -0.177 0.000 1.031 4180 V CA -0.657 61.460 62.300 -0.306 0.000 0.881 4180 V CB 1.457 32.885 31.823 -0.659 0.000 0.982 4180 V HN 0.650 nan 8.190 nan 0.000 0.451 4181 K N 4.541 124.867 120.400 -0.124 0.000 2.318 4181 K HA 0.760 5.080 4.320 -0.000 0.000 0.249 4181 K C -1.280 175.290 176.600 -0.050 0.000 0.942 4181 K CA -0.665 55.580 56.287 -0.071 0.000 0.808 4181 K CB 2.569 35.040 32.500 -0.049 0.000 1.189 4181 K HN 0.533 nan 8.250 nan 0.000 0.428 4182 I N 1.908 122.463 120.570 -0.026 0.000 2.545 4182 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 4182 I C -0.857 175.269 176.117 0.015 0.000 1.040 4182 I CA -1.280 60.018 61.300 -0.003 0.000 1.068 4182 I CB 2.108 40.106 38.000 -0.003 0.000 1.251 4182 I HN 0.158 nan 8.210 nan 0.000 0.424 4183 V N 5.097 125.037 119.914 0.044 0.000 2.378 4183 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 4183 V C -0.689 175.462 176.094 0.095 0.000 1.016 4183 V CA -0.363 61.982 62.300 0.075 0.000 0.840 4183 V CB 1.434 33.322 31.823 0.110 0.000 0.994 4183 V HN 0.888 nan 8.190 nan 0.000 0.431 4184 D N 3.748 124.156 120.400 0.013 0.000 2.867 4184 D HA 0.260 4.900 4.640 -0.000 0.000 0.308 4184 D C 0.946 176.931 176.300 -0.525 0.000 1.202 4184 D CA -0.658 53.215 54.000 -0.212 0.000 1.035 4184 D CB 0.884 41.581 40.800 -0.172 0.000 1.427 4184 D HN 0.336 nan 8.370 nan 0.000 0.570 4185 K N -0.452 119.327 120.400 -1.035 0.000 2.113 4185 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 4185 K C 0.263 176.751 176.600 -0.187 0.000 1.047 4185 K CA 1.600 57.393 56.287 -0.823 0.000 0.928 4185 K CB -0.391 31.752 32.500 -0.594 0.000 0.716 4185 K HN 0.218 nan 8.250 nan 0.000 0.446 4186 D N 0.946 121.283 120.400 -0.106 0.000 2.349 4186 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 4186 D C 1.113 177.429 176.300 0.026 0.000 1.029 4186 D CA 1.009 55.011 54.000 0.003 0.000 0.879 4186 D CB 0.724 41.505 40.800 -0.032 0.000 0.906 4186 D HN 0.548 nan 8.370 nan 0.000 0.528 4187 G N 0.821 109.666 108.800 0.074 0.000 2.418 4187 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 4187 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 4187 G C -0.899 173.987 174.900 -0.023 0.000 1.202 4187 G CA -0.716 44.353 45.100 -0.053 0.000 1.061 4187 G HN 0.153 nan 8.290 nan 0.000 0.563 4188 I N 2.384 122.920 120.570 -0.056 0.000 2.359 4188 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 4188 I C 0.757 176.858 176.117 -0.026 0.000 1.018 4188 I CA -0.602 60.682 61.300 -0.026 0.000 1.173 4188 I CB 1.155 39.139 38.000 -0.027 0.000 1.326 4188 I HN 0.673 nan 8.210 nan 0.000 0.462 4189 R N 5.223 125.712 120.500 -0.019 0.000 2.787 4189 R HA 0.643 4.983 4.340 -0.000 0.000 0.271 4189 R C -0.890 175.399 176.300 -0.018 0.000 0.993 4189 R CA -0.939 55.151 56.100 -0.017 0.000 0.993 4189 R CB 1.797 32.089 30.300 -0.014 0.000 1.155 4189 R HN 0.516 nan 8.270 nan 0.000 0.486 4190 Q N 1.848 121.638 119.800 -0.016 0.000 2.325 4190 Q HA 0.288 4.628 4.340 -0.000 0.000 0.270 4190 Q C -1.302 174.691 176.000 -0.011 0.000 1.020 4190 Q CA -0.910 54.880 55.803 -0.022 0.000 0.785 4190 Q CB 2.186 30.912 28.738 -0.020 0.000 1.259 4190 Q HN 0.572 nan 8.270 nan 0.000 0.452 4191 V N 4.748 124.650 119.914 -0.019 0.000 2.370 4191 V HA 0.042 4.162 4.120 -0.000 0.000 0.257 4191 V C -0.048 176.069 176.094 0.039 0.000 1.064 4191 V CA -0.110 62.201 62.300 0.017 0.000 0.975 4191 V CB 0.195 32.034 31.823 0.027 0.000 1.067 4191 V HN 0.857 nan 8.190 nan 0.000 0.485 4192 D N 2.145 122.574 120.400 0.049 0.000 2.395 4192 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 4192 D C 0.229 176.579 176.300 0.083 0.000 1.146 4192 D CA -0.222 53.813 54.000 0.058 0.000 0.830 4192 D CB 0.062 40.883 40.800 0.035 0.000 0.958 4192 D HN 0.685 nan 8.370 nan 0.000 0.501 4193 D N -0.297 120.172 120.400 0.116 0.000 2.502 4193 D HA 0.093 4.733 4.640 -0.000 0.000 0.301 4193 D C -0.508 175.905 176.300 0.188 0.000 1.202 4193 D CA -0.700 53.367 54.000 0.112 0.000 0.878 4193 D CB 0.008 40.851 40.800 0.072 0.000 1.062 4193 D HN 0.069 nan 8.370 nan 0.000 0.499 4194 F N 1.117 121.073 119.950 0.010 0.000 2.549 4194 F HA 0.128 4.655 4.527 -0.000 0.000 0.275 4194 F C 1.436 177.243 175.800 0.013 0.000 0.990 4194 F CA 0.408 58.416 58.000 0.014 0.000 1.274 4194 F CB 0.505 39.517 39.000 0.020 0.000 1.064 4194 F HN -0.081 nan 8.300 nan 0.000 0.715 4195 Q N 0.994 120.825 119.800 0.050 0.000 2.362 4195 Q HA 0.363 4.703 4.340 -0.000 0.000 0.210 4195 Q C 0.042 175.989 176.000 -0.087 0.000 0.924 4195 Q CA 0.691 56.472 55.803 -0.036 0.000 0.982 4195 Q CB -0.198 28.561 28.738 0.034 0.000 1.028 4195 Q HN 0.364 nan 8.270 nan 0.000 0.482 4196 A N -1.083 121.653 122.820 -0.140 0.000 2.360 4196 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 4196 A C -0.086 177.428 177.584 -0.116 0.000 2.743 4196 A CA -0.543 51.429 52.037 -0.109 0.000 1.679 4196 A CB -0.209 18.757 19.000 -0.056 0.000 0.422 4196 A HN 0.329 nan 8.150 nan 0.000 0.653 4197 Q N 0.000 119.687 119.800 -0.189 0.000 2.315 4197 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 4197 Q CA 0.000 55.718 55.803 -0.142 0.000 1.022 4197 Q CB 0.000 28.640 28.738 -0.164 0.000 1.108 4197 Q HN 0.000 nan 8.270 nan 0.000 0.481