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_1 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 0.000 176.348 176.300 0.080 0.000 1.140 401 M CA 0.000 55.332 55.300 0.054 0.000 0.988 401 M CB 0.000 32.612 32.600 0.021 0.000 1.302 4002 I N 3.727 124.260 120.570 -0.061 0.000 2.301 4002 I HA 0.316 4.486 4.170 0.000 0.000 0.292 4002 I C -0.151 175.927 176.117 -0.065 0.000 1.046 4002 I CA -0.516 60.711 61.300 -0.122 0.000 1.282 4002 I CB 0.855 38.644 38.000 -0.353 0.000 1.409 4002 I HN 0.233 nan 8.210 nan 0.000 0.484 4003 I N 8.254 128.817 120.570 -0.011 0.000 2.390 4003 I HA 0.437 4.607 4.170 0.000 0.000 0.283 4003 I C -0.105 176.023 176.117 0.019 0.000 1.016 4003 I CA -0.361 60.950 61.300 0.018 0.000 1.151 4003 I CB 1.235 39.293 38.000 0.097 0.000 1.293 4003 I HN 0.425 nan 8.210 nan 0.000 0.458 4004 L N 4.733 125.959 121.223 0.004 0.000 2.279 4004 L HA 0.964 5.304 4.340 0.000 0.000 0.262 4004 L C 0.106 176.994 176.870 0.029 0.000 1.019 4004 L CA -0.696 54.160 54.840 0.027 0.000 0.823 4004 L CB 2.588 44.661 42.059 0.024 0.000 1.358 4004 L HN 0.643 nan 8.230 nan 0.000 0.432 4005 G N 1.489 110.320 108.800 0.053 0.000 2.716 4005 G HA2 0.493 4.453 3.960 0.000 0.000 0.299 4005 G HA3 0.493 4.453 3.960 0.000 0.000 0.299 4005 G C -2.118 172.821 174.900 0.065 0.000 1.450 4005 G CA -0.361 44.766 45.100 0.044 0.000 0.968 4005 G HN 0.605 nan 8.290 nan 0.000 0.566 4006 I N 1.548 122.157 120.570 0.064 0.000 2.569 4006 I HA 0.726 4.896 4.170 0.000 0.000 0.290 4006 I C -0.803 175.371 176.117 0.096 0.000 1.088 4006 I CA -1.189 60.165 61.300 0.091 0.000 1.047 4006 I CB 2.020 40.095 38.000 0.125 0.000 1.237 4006 I HN 0.516 nan 8.210 nan 0.000 0.421 4007 R N 7.341 127.893 120.500 0.086 0.000 2.265 4007 R HA 0.525 4.865 4.340 0.000 0.000 0.319 4007 R C -0.702 175.717 176.300 0.199 0.000 1.006 4007 R CA -0.192 55.964 56.100 0.093 0.000 0.880 4007 R CB 1.358 31.664 30.300 0.010 0.000 1.077 4007 R HN 0.710 nan 8.270 nan 0.000 0.454 4008 V N 2.552 122.563 119.914 0.161 0.000 6.113 4008 V HA 0.288 4.408 4.120 0.000 0.000 0.273 4008 V C 1.460 177.610 176.094 0.092 0.000 1.580 4008 V CA 0.051 62.442 62.300 0.152 0.000 0.634 4008 V CB -0.239 31.649 31.823 0.108 0.000 1.447 4008 V HN 0.770 nan 8.190 nan 0.000 0.389 4009 Q N -0.292 119.542 119.800 0.058 0.000 2.107 4009 Q HA 0.011 4.351 4.340 0.000 0.000 0.195 4009 Q C 1.302 177.350 176.000 0.079 0.000 0.964 4009 Q CA 1.798 57.627 55.803 0.043 0.000 0.833 4009 Q CB 0.162 28.912 28.738 0.020 0.000 0.910 4009 Q HN 0.821 nan 8.270 nan 0.000 0.465 4010 D N -0.139 120.324 120.400 0.104 0.000 2.440 4010 D HA 0.189 4.829 4.640 0.000 0.000 0.216 4010 D C -0.465 175.969 176.300 0.223 0.000 1.150 4010 D CA 0.541 54.641 54.000 0.166 0.000 0.832 4010 D CB 1.108 41.968 40.800 0.100 0.000 0.992 4010 D HN 0.270 nan 8.370 nan 0.000 0.502 4011 S N -1.562 114.251 115.700 0.189 0.000 2.663 4011 S HA 0.457 4.927 4.470 0.000 0.000 0.264 4011 S C -1.350 173.332 174.600 0.137 0.000 1.112 4011 S CA -0.843 57.468 58.200 0.185 0.000 0.823 4011 S CB 1.641 64.904 63.200 0.104 0.000 1.111 4011 S HN -0.181 nan 8.310 nan 0.000 0.476 4012 V N 1.022 121.007 119.914 0.120 0.000 2.735 4012 V HA 0.662 4.782 4.120 0.000 0.000 0.310 4012 V C -0.826 175.304 176.094 0.061 0.000 1.061 4012 V CA -0.635 61.717 62.300 0.086 0.000 0.913 4012 V CB 1.536 33.408 31.823 0.083 0.000 1.005 4012 V HN 0.874 nan 8.190 nan 0.000 0.428 4013 I N 4.549 125.147 120.570 0.046 0.000 2.465 4013 I HA 0.545 4.715 4.170 0.000 0.000 0.291 4013 I C -1.081 175.036 176.117 -0.001 0.000 1.014 4013 I CA -0.543 60.764 61.300 0.012 0.000 1.093 4013 I CB 2.042 40.048 38.000 0.010 0.000 1.267 4013 I HN 0.325 nan 8.210 nan 0.000 0.431 4014 L N 5.588 126.792 121.223 -0.031 0.000 2.381 4014 L HA 0.762 5.102 4.340 0.000 0.000 0.274 4014 L C -0.161 176.662 176.870 -0.079 0.000 0.988 4014 L CA -0.550 54.270 54.840 -0.034 0.000 0.824 4014 L CB 1.919 43.966 42.059 -0.019 0.000 1.263 4014 L HN 0.658 nan 8.230 nan 0.000 0.410 4015 A N 2.177 124.956 122.820 -0.069 0.000 2.320 4015 A HA 0.924 5.244 4.320 0.000 0.000 0.334 4015 A C -0.467 177.076 177.584 -0.067 0.000 1.147 4015 A CA -0.477 51.507 52.037 -0.089 0.000 0.820 4015 A CB 1.355 20.313 19.000 -0.071 0.000 1.218 4015 A HN 0.604 nan 8.150 nan 0.000 0.482 4016 S N 0.746 116.407 115.700 -0.065 0.000 2.599 4016 S HA 0.358 4.828 4.470 0.000 0.000 0.269 4016 S C -0.317 174.268 174.600 -0.025 0.000 1.135 4016 S CA -0.264 57.894 58.200 -0.069 0.000 1.027 4016 S CB 0.954 64.085 63.200 -0.116 0.000 1.129 4016 S HN 1.606 nan 8.310 nan 0.000 0.458 4017 S N 2.634 118.329 115.700 -0.008 0.000 2.561 4017 S HA 0.072 4.542 4.470 0.000 0.000 0.294 4017 S C 0.616 175.267 174.600 0.084 0.000 1.294 4017 S CA -0.013 58.241 58.200 0.090 0.000 1.055 4017 S CB 0.309 63.557 63.200 0.079 0.000 0.819 4017 S HN 0.680 nan 8.310 nan 0.000 0.503 4018 K N 1.568 122.043 120.400 0.125 0.000 2.404 4018 K HA 0.240 4.560 4.320 0.000 0.000 0.194 4018 K C 0.501 177.143 176.600 0.071 0.000 1.023 4018 K CA 0.320 56.652 56.287 0.075 0.000 1.094 4018 K CB 0.219 32.761 32.500 0.069 0.000 0.841 4018 K HN 0.725 nan 8.250 nan 0.000 0.523 4019 A N 1.115 123.991 122.820 0.094 0.000 2.324 4019 A HA 0.538 4.858 4.320 0.000 0.000 0.330 4019 A C -0.542 177.084 177.584 0.071 0.000 1.165 4019 A CA -0.532 51.553 52.037 0.079 0.000 0.813 4019 A CB 1.287 20.345 19.000 0.097 0.000 1.197 4019 A HN -0.028 nan 8.150 nan 0.000 0.484 4020 V N 2.402 122.350 119.914 0.057 0.000 2.409 4020 V HA 0.482 4.602 4.120 0.000 0.000 0.290 4020 V C -0.302 175.820 176.094 0.046 0.000 1.017 4020 V CA -0.330 62.003 62.300 0.054 0.000 0.841 4020 V CB 1.582 33.436 31.823 0.052 0.000 1.003 4020 V HN 0.947 nan 8.190 nan 0.000 0.426 4021 T N 5.117 119.699 114.554 0.047 0.000 2.792 4021 T HA 0.502 4.852 4.350 0.000 0.000 0.280 4021 T C -0.002 174.717 174.700 0.033 0.000 0.990 4021 T CA -0.739 61.384 62.100 0.039 0.000 0.960 4021 T CB 1.530 70.423 68.868 0.042 0.000 0.939 4021 T HN 0.316 nan 8.240 nan 0.000 0.439 4022 R N 2.394 122.910 120.500 0.027 0.000 3.050 4022 R HA 0.477 4.817 4.340 0.000 0.000 0.275 4022 R C 1.319 177.630 176.300 0.018 0.000 1.373 4022 R CA 0.093 56.207 56.100 0.022 0.000 1.612 4022 R CB -0.112 30.201 30.300 0.021 0.000 1.218 4022 R HN 1.130 nan 8.270 nan 0.000 0.621 4023 G N 2.128 110.939 108.800 0.018 0.000 5.206 4023 G HA2 -0.408 3.552 3.960 0.000 0.000 0.328 4023 G HA3 -0.408 3.552 3.960 0.000 0.000 0.328 4023 G C 0.855 175.764 174.900 0.014 0.000 1.382 4023 G CA 0.549 45.658 45.100 0.015 0.000 0.994 4023 G HN 0.511 nan 8.290 nan 0.000 0.800 4024 I N 0.687 121.264 120.570 0.012 0.000 2.927 4024 I HA 0.379 4.549 4.170 0.000 0.000 0.268 4024 I C 0.733 176.856 176.117 0.010 0.000 1.153 4024 I CA 1.125 62.430 61.300 0.010 0.000 1.459 4024 I CB 0.322 38.327 38.000 0.007 0.000 1.149 4024 I HN 0.294 nan 8.210 nan 0.000 0.443 4025 S N 0.413 116.120 115.700 0.011 0.000 2.549 4025 S HA 0.425 4.895 4.470 0.000 0.000 0.297 4025 S C -0.478 174.131 174.600 0.015 0.000 1.115 4025 S CA -0.510 57.696 58.200 0.011 0.000 1.059 4025 S CB 2.402 65.608 63.200 0.010 0.000 1.046 4025 S HN -0.028 nan 8.310 nan 0.000 0.506 4026 V N 4.471 124.393 119.914 0.014 0.000 2.389 4026 V HA 0.164 4.284 4.120 0.000 0.000 0.264 4026 V C 0.968 177.073 176.094 0.018 0.000 1.049 4026 V CA 0.081 62.392 62.300 0.018 0.000 0.932 4026 V CB 0.378 32.209 31.823 0.015 0.000 1.011 4026 V HN 0.833 nan 8.190 nan 0.000 0.475 4027 L N 3.638 124.875 121.223 0.022 0.000 2.162 4027 L HA 0.197 4.537 4.340 0.000 0.000 0.205 4027 L C 1.152 178.036 176.870 0.022 0.000 1.086 4027 L CA 1.066 55.919 54.840 0.021 0.000 0.778 4027 L CB 0.032 42.105 42.059 0.024 0.000 0.928 4027 L HN 0.482 nan 8.230 nan 0.000 0.446 4028 K N -0.047 120.369 120.400 0.026 0.000 2.464 4028 K HA 0.168 4.488 4.320 0.000 0.000 0.253 4028 K C -1.067 175.550 176.600 0.027 0.000 0.933 4028 K CA -0.435 55.868 56.287 0.026 0.000 0.801 4028 K CB 1.812 34.331 32.500 0.031 0.000 1.271 4028 K HN -0.096 nan 8.250 nan 0.000 0.430 4029 D N 0.038 120.452 120.400 0.022 0.000 2.501 4029 D HA 0.026 4.666 4.640 0.000 0.000 0.226 4029 D C -0.348 175.967 176.300 0.026 0.000 1.198 4029 D CA -0.274 53.739 54.000 0.021 0.000 0.830 4029 D CB 0.509 41.315 40.800 0.011 0.000 1.014 4029 D HN 0.269 nan 8.370 nan 0.000 0.496 4030 S N -0.866 114.851 115.700 0.029 0.000 2.680 4030 S HA 0.188 4.658 4.470 0.000 0.000 0.153 4030 S C -1.339 173.277 174.600 0.026 0.000 1.224 4030 S CA -0.947 57.269 58.200 0.027 0.000 1.197 4030 S CB -0.130 63.083 63.200 0.022 0.000 1.634 4030 S HN -0.052 nan 8.310 nan 0.000 0.422 4031 D N 1.973 122.389 120.400 0.027 0.000 2.373 4031 D HA 0.373 5.013 4.640 0.000 0.000 0.227 4031 D C -0.884 175.414 176.300 -0.002 0.000 1.091 4031 D CA 0.167 54.181 54.000 0.024 0.000 0.840 4031 D CB 1.297 42.118 40.800 0.036 0.000 1.060 4031 D HN 0.327 nan 8.370 nan 0.000 0.502 4032 D N 3.016 123.413 120.400 -0.005 0.000 2.367 4032 D HA 0.007 4.647 4.640 0.000 0.000 0.255 4032 D C -0.075 176.169 176.300 -0.094 0.000 1.300 4032 D CA 0.093 54.069 54.000 -0.039 0.000 0.959 4032 D CB 0.419 41.211 40.800 -0.013 0.000 1.064 4032 D HN 0.205 nan 8.370 nan 0.000 0.509 4033 K N 2.574 122.848 120.400 -0.210 0.000 3.192 4033 K HA 0.116 4.436 4.320 0.000 0.000 0.269 4033 K C -0.027 176.010 176.600 -0.937 0.000 1.270 4033 K CA -0.065 55.904 56.287 -0.530 0.000 1.249 4033 K CB 0.187 32.427 32.500 -0.432 0.000 1.528 4033 K HN 0.254 nan 8.250 nan 0.000 0.360 4034 T N -0.059 114.198 114.554 -0.495 0.000 3.159 4034 T HA 0.265 4.615 4.350 0.000 0.000 0.343 4034 T C -1.606 173.145 174.700 0.085 0.000 1.364 4034 T CA -0.925 61.027 62.100 -0.247 0.000 1.102 4034 T CB 0.949 69.721 68.868 -0.160 0.000 1.263 4034 T HN 0.091 nan 8.240 nan 0.000 0.477 4035 R N 3.009 123.661 120.500 0.252 0.000 2.460 4035 R HA 0.375 4.715 4.340 0.000 0.000 0.303 4035 R C -0.098 176.262 176.300 0.100 0.000 0.968 4035 R CA -0.730 55.476 56.100 0.176 0.000 0.889 4035 R CB 1.562 31.974 30.300 0.186 0.000 1.123 4035 R HN 0.745 nan 8.270 nan 0.000 0.455 4036 Q N 3.397 123.230 119.800 0.055 0.000 2.293 4036 Q HA 0.119 4.459 4.340 0.000 0.000 0.263 4036 Q C 0.356 176.368 176.000 0.021 0.000 1.002 4036 Q CA 0.003 55.824 55.803 0.030 0.000 0.910 4036 Q CB 0.724 29.466 28.738 0.007 0.000 1.185 4036 Q HN 0.592 nan 8.270 nan 0.000 0.401 4037 L N 2.490 123.726 121.223 0.021 0.000 2.558 4037 L HA 0.109 4.449 4.340 0.000 0.000 0.225 4037 L C 0.191 177.057 176.870 -0.008 0.000 1.128 4037 L CA 0.239 55.082 54.840 0.005 0.000 0.868 4037 L CB -0.072 41.994 42.059 0.012 0.000 1.006 4037 L HN 0.770 nan 8.230 nan 0.000 0.454 4038 S N -4.605 111.090 115.700 -0.008 0.000 2.769 4038 S HA 0.105 4.575 4.470 0.000 0.000 0.283 4038 S C -2.561 172.010 174.600 -0.049 0.000 0.936 4038 S CA -0.965 57.223 58.200 -0.020 0.000 0.893 4038 S CB 0.388 63.584 63.200 -0.007 0.000 1.125 4038 S HN -0.274 nan 8.310 nan 0.000 0.464 4039 P HA -0.212 nan 4.420 nan 0.000 0.229 4039 P C 0.508 177.579 177.300 -0.382 0.000 1.147 4039 P CA 2.312 65.238 63.100 -0.290 0.000 0.949 4039 P CB -0.298 31.185 31.700 -0.361 0.000 0.786 4040 H N -3.588 115.496 119.070 0.023 0.000 2.467 4040 H HA 0.393 4.949 4.556 0.000 0.000 0.275 4040 H C -0.496 174.868 175.328 0.060 0.000 1.131 4040 H CA -0.076 56.002 56.048 0.049 0.000 0.989 4040 H CB 0.063 29.875 29.762 0.083 0.000 1.696 4040 H HN -0.084 nan 8.280 nan 0.000 0.574 4041 T N 1.518 116.134 114.554 0.103 0.000 3.143 4041 T HA 0.310 4.660 4.350 0.000 0.000 0.312 4041 T C -1.337 173.402 174.700 0.064 0.000 0.986 4041 T CA -0.549 61.604 62.100 0.089 0.000 1.024 4041 T CB 1.601 70.508 68.868 0.066 0.000 1.030 4041 T HN 0.024 nan 8.240 nan 0.000 0.448 4042 L N 3.441 124.710 121.223 0.076 0.000 2.342 4042 L HA 0.816 5.156 4.340 0.000 0.000 0.271 4042 L C -0.902 176.022 176.870 0.090 0.000 1.008 4042 L CA -0.806 54.074 54.840 0.067 0.000 0.818 4042 L CB 1.864 43.953 42.059 0.050 0.000 1.296 4042 L HN 0.749 nan 8.230 nan 0.000 0.427 4043 M N 3.798 123.462 119.600 0.107 0.000 2.106 4043 M HA 0.441 4.921 4.480 0.000 0.000 0.288 4043 M C -0.816 175.582 176.300 0.163 0.000 0.941 4043 M CA -0.345 55.051 55.300 0.160 0.000 0.934 4043 M CB 1.421 34.143 32.600 0.203 0.000 1.551 4043 M HN 0.780 nan 8.290 nan 0.000 0.437 4044 S N 3.991 119.739 115.700 0.081 0.000 2.646 4044 S HA 0.894 5.364 4.470 0.000 0.000 0.276 4044 S C -0.689 173.954 174.600 0.071 0.000 1.222 4044 S CA -0.472 57.674 58.200 -0.091 0.000 1.014 4044 S CB 1.166 64.306 63.200 -0.101 0.000 0.991 4044 S HN 0.635 nan 8.310 nan 0.000 0.533 4045 F N -2.248 117.748 119.950 0.077 0.000 2.688 4045 F HA 0.902 5.429 4.527 0.000 0.000 0.308 4045 F C -0.768 175.056 175.800 0.039 0.000 1.117 4045 F CA -1.009 57.031 58.000 0.066 0.000 0.976 4045 F CB 0.970 40.016 39.000 0.076 0.000 1.291 4045 F HN 0.966 nan 8.300 nan 0.000 0.439 4046 A N 0.898 123.879 122.820 0.268 0.000 2.610 4046 A HA 1.025 5.345 4.320 0.000 0.000 0.291 4046 A C -0.256 177.370 177.584 0.071 0.000 1.086 4046 A CA -0.261 51.880 52.037 0.173 0.000 0.677 4046 A CB 1.146 20.199 19.000 0.088 0.000 1.278 4046 A HN 2.676 nan 8.150 nan 0.000 0.414 4047 G N -0.308 108.515 108.800 0.038 0.000 2.347 4047 G HA2 0.473 4.433 3.960 0.000 0.000 0.224 4047 G HA3 0.473 4.433 3.960 0.000 0.000 0.224 4047 G C -0.425 174.459 174.900 -0.027 0.000 1.318 4047 G CA 0.172 45.249 45.100 -0.038 0.000 1.016 4047 G HN 1.329 nan 8.290 nan 0.000 0.469 4048 E N 0.655 120.820 120.200 -0.060 0.000 2.461 4048 E HA 0.493 4.843 4.350 0.000 0.000 0.263 4048 E C 1.596 178.193 176.600 -0.005 0.000 1.143 4048 E CA 1.324 57.699 56.400 -0.041 0.000 0.994 4048 E CB 0.736 30.404 29.700 -0.053 0.000 0.973 4048 E HN 1.259 nan 8.360 nan 0.000 0.457 4049 A N 2.656 125.477 122.820 0.002 0.000 1.824 4049 A HA -0.070 4.250 4.320 0.000 0.000 0.215 4049 A C 1.920 179.519 177.584 0.025 0.000 1.209 4049 A CA 2.049 54.097 52.037 0.019 0.000 0.614 4049 A CB -1.372 17.637 19.000 0.015 0.000 0.852 4049 A HN 0.717 nan 8.150 nan 0.000 0.447 4050 G N -1.374 107.439 108.800 0.022 0.000 2.545 4050 G HA2 -0.004 3.956 3.960 0.000 0.000 0.212 4050 G HA3 -0.004 3.956 3.960 0.000 0.000 0.212 4050 G C 0.990 175.905 174.900 0.024 0.000 1.144 4050 G CA 0.961 46.077 45.100 0.026 0.000 0.813 4050 G HN 0.396 nan 8.290 nan 0.000 0.531 4051 D N 0.525 120.945 120.400 0.033 0.000 2.190 4051 D HA -0.136 4.504 4.640 0.000 0.000 0.200 4051 D C 2.404 178.686 176.300 -0.029 0.000 0.992 4051 D CA 1.449 55.485 54.000 0.059 0.000 0.854 4051 D CB -0.311 40.533 40.800 0.074 0.000 0.936 4051 D HN 0.268 nan 8.370 nan 0.000 0.462 4052 T N 0.068 114.589 114.554 -0.054 0.000 2.564 4052 T HA -0.141 4.209 4.350 0.000 0.000 0.259 4052 T C 2.153 176.655 174.700 -0.330 0.000 1.087 4052 T CA 1.839 63.855 62.100 -0.140 0.000 1.184 4052 T CB -0.489 68.386 68.868 0.013 0.000 0.864 4052 T HN -0.101 nan 8.240 nan 0.000 0.403 4053 V N 2.343 122.112 119.914 -0.241 0.000 2.252 4053 V HA -0.216 3.904 4.120 0.000 0.000 0.249 4053 V C 2.948 178.922 176.094 -0.199 0.000 1.056 4053 V CA 2.113 64.251 62.300 -0.270 0.000 1.022 4053 V CB -0.809 30.987 31.823 -0.045 0.000 0.641 4053 V HN 0.551 nan 8.190 nan 0.000 0.445 4054 Q N -1.178 118.571 119.800 -0.086 0.000 2.173 4054 Q HA -0.264 4.076 4.340 0.000 0.000 0.208 4054 Q C 2.085 178.045 176.000 -0.066 0.000 0.989 4054 Q CA 2.265 58.052 55.803 -0.027 0.000 0.872 4054 Q CB -0.538 28.231 28.738 0.052 0.000 0.909 4054 Q HN 0.720 nan 8.270 nan 0.000 0.420 4055 F N 0.891 120.617 119.950 -0.373 0.000 2.074 4055 F HA -0.084 4.443 4.527 0.000 0.000 0.293 4055 F C 2.287 177.913 175.800 -0.290 0.000 1.116 4055 F CA 1.379 59.059 58.000 -0.534 0.000 1.212 4055 F CB -0.495 38.026 39.000 -0.799 0.000 0.998 4055 F HN 0.027 nan 8.300 nan 0.000 0.471 4056 A N -0.034 122.590 122.820 -0.327 0.000 1.986 4056 A HA -0.238 4.082 4.320 0.000 0.000 0.220 4056 A C 2.121 179.558 177.584 -0.244 0.000 1.171 4056 A CA 2.102 53.925 52.037 -0.357 0.000 0.640 4056 A CB -0.924 17.749 19.000 -0.545 0.000 0.811 4056 A HN 0.619 nan 8.150 nan 0.000 0.451 4057 E N -1.939 118.156 120.200 -0.176 0.000 2.107 4057 E HA -0.153 4.197 4.350 0.000 0.000 0.191 4057 E C 1.835 178.397 176.600 -0.064 0.000 0.982 4057 E CA 1.119 57.472 56.400 -0.079 0.000 0.809 4057 E CB -0.283 29.399 29.700 -0.030 0.000 0.756 4057 E HN 0.803 nan 8.360 nan 0.000 0.459 4058 Y N 1.543 121.720 120.300 -0.205 0.000 2.165 4058 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 4058 Y C 1.888 177.674 175.900 -0.191 0.000 1.155 4058 Y CA 1.328 59.324 58.100 -0.173 0.000 1.164 4058 Y CB -0.044 38.310 38.460 -0.177 0.000 0.978 4058 Y HN -0.015 nan 8.280 nan 0.000 0.513 4059 I N 0.684 120.990 120.570 -0.440 0.000 2.315 4059 I HA -0.277 3.893 4.170 0.000 0.000 0.248 4059 I C 2.476 178.467 176.117 -0.210 0.000 1.117 4059 I CA 1.491 62.554 61.300 -0.394 0.000 1.404 4059 I CB -1.497 36.242 38.000 -0.435 0.000 1.071 4059 I HN 0.421 nan 8.210 nan 0.000 0.419 4060 Q N 0.905 120.609 119.800 -0.160 0.000 2.030 4060 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 4060 Q C 2.368 178.314 176.000 -0.090 0.000 0.986 4060 Q CA 2.362 58.114 55.803 -0.086 0.000 0.843 4060 Q CB 0.021 28.732 28.738 -0.046 0.000 0.904 4060 Q HN 0.482 nan 8.270 nan 0.000 0.420 4061 A N 0.964 123.722 122.820 -0.105 0.000 1.851 4061 A HA -0.268 4.052 4.320 0.000 0.000 0.216 4061 A C 1.773 179.286 177.584 -0.117 0.000 1.195 4061 A CA 2.056 54.040 52.037 -0.088 0.000 0.622 4061 A CB -1.037 17.923 19.000 -0.067 0.000 0.831 4061 A HN 0.530 nan 8.150 nan 0.000 0.444 4062 N N -0.727 117.850 118.700 -0.204 0.000 2.443 4062 N HA -0.051 4.689 4.740 0.000 0.000 0.184 4062 N C 1.289 176.689 175.510 -0.183 0.000 1.037 4062 N CA 1.137 54.063 53.050 -0.207 0.000 0.896 4062 N CB -0.034 38.284 38.487 -0.281 0.000 0.959 4062 N HN 0.471 nan 8.380 nan 0.000 0.442 4063 I N -0.343 120.143 120.570 -0.140 0.000 3.081 4063 I HA -0.018 4.152 4.170 0.000 0.000 0.274 4063 I C 1.611 177.704 176.117 -0.039 0.000 1.178 4063 I CA 0.646 61.876 61.300 -0.116 0.000 1.460 4063 I CB -0.647 37.293 38.000 -0.099 0.000 1.137 4063 I HN 0.194 nan 8.210 nan 0.000 0.443 4064 Q N 0.449 120.225 119.800 -0.039 0.000 2.291 4064 Q HA -0.163 4.177 4.340 0.000 0.000 0.205 4064 Q C 2.131 178.127 176.000 -0.007 0.000 0.970 4064 Q CA 1.064 56.857 55.803 -0.016 0.000 0.876 4064 Q CB 0.109 28.835 28.738 -0.021 0.000 0.935 4064 Q HN 0.314 nan 8.270 nan 0.000 0.455 4065 L N -0.982 120.231 121.223 -0.018 0.000 2.162 4065 L HA -0.102 4.238 4.340 0.000 0.000 0.205 4065 L C 1.963 178.839 176.870 0.009 0.000 1.086 4065 L CA 1.453 56.284 54.840 -0.015 0.000 0.778 4065 L CB -0.399 41.642 42.059 -0.031 0.000 0.928 4065 L HN 0.163 nan 8.230 nan 0.000 0.446 4066 Y N -0.711 119.520 120.300 -0.115 0.000 2.314 4066 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 4066 Y C 2.551 178.416 175.900 -0.058 0.000 1.129 4066 Y CA 1.468 59.505 58.100 -0.105 0.000 1.201 4066 Y CB -0.336 38.023 38.460 -0.168 0.000 0.999 4066 Y HN 0.214 nan 8.280 nan 0.000 0.541 4067 S N 0.139 115.948 115.700 0.183 0.000 2.348 4067 S HA -0.164 4.306 4.470 0.000 0.000 0.221 4067 S C 1.890 176.509 174.600 0.032 0.000 1.033 4067 S CA 1.554 59.825 58.200 0.118 0.000 1.010 4067 S CB -0.522 62.719 63.200 0.069 0.000 0.891 4067 S HN 0.383 nan 8.310 nan 0.000 0.442 4068 I N 1.773 122.347 120.570 0.006 0.000 2.286 4068 I HA -0.086 4.084 4.170 0.000 0.000 0.248 4068 I C 2.373 178.464 176.117 -0.043 0.000 1.115 4068 I CA 1.138 62.430 61.300 -0.013 0.000 1.392 4068 I CB -0.681 37.311 38.000 -0.013 0.000 1.065 4068 I HN 0.210 nan 8.210 nan 0.000 0.418 4069 R N 0.621 121.071 120.500 -0.085 0.000 2.062 4069 R HA -0.097 4.243 4.340 0.000 0.000 0.229 4069 R C 1.227 177.434 176.300 -0.155 0.000 1.128 4069 R CA 1.333 57.358 56.100 -0.126 0.000 0.960 4069 R CB 0.019 30.217 30.300 -0.170 0.000 0.855 4069 R HN 0.291 nan 8.270 nan 0.000 0.432 4070 E N 0.446 120.512 120.200 -0.222 0.000 2.465 4070 E HA -0.009 4.341 4.350 0.000 0.000 0.195 4070 E C -0.470 176.109 176.600 -0.034 0.000 1.028 4070 E CA 0.007 56.299 56.400 -0.180 0.000 0.899 4070 E CB 0.222 29.728 29.700 -0.322 0.000 1.032 4070 E HN 0.295 nan 8.360 nan 0.000 0.468 4071 D N 0.573 120.969 120.400 -0.006 0.000 2.739 4071 D HA -0.254 4.386 4.640 0.000 0.000 0.230 4071 D C -1.255 175.143 176.300 0.163 0.000 1.167 4071 D CA 0.821 54.853 54.000 0.053 0.000 0.640 4071 D CB -0.977 39.837 40.800 0.023 0.000 1.045 4071 D HN 0.199 nan 8.370 nan 0.000 0.421 4072 Y N 0.063 120.371 120.300 0.012 0.000 2.477 4072 Y HA 0.430 4.980 4.550 0.000 0.000 0.347 4072 Y C -0.563 175.411 175.900 0.122 0.000 0.981 4072 Y CA -1.551 56.588 58.100 0.064 0.000 1.033 4072 Y CB 1.525 40.029 38.460 0.072 0.000 1.245 4072 Y HN -0.089 nan 8.280 nan 0.000 0.455 4073 E N 6.287 126.406 120.200 -0.136 0.000 2.052 4073 E HA 0.168 4.518 4.350 0.000 0.000 0.283 4073 E C -0.609 175.795 176.600 -0.325 0.000 1.071 4073 E CA -0.375 55.943 56.400 -0.137 0.000 0.851 4073 E CB 0.531 30.214 29.700 -0.028 0.000 1.066 4073 E HN 0.743 nan 8.360 nan 0.000 0.396 4074 L N 3.778 124.896 121.223 -0.175 0.000 2.578 4074 L HA -0.066 4.274 4.340 0.000 0.000 0.279 4074 L C 0.697 177.430 176.870 -0.229 0.000 1.227 4074 L CA 0.319 55.000 54.840 -0.265 0.000 0.900 4074 L CB 0.450 42.272 42.059 -0.395 0.000 1.144 4074 L HN 0.546 nan 8.230 nan 0.000 0.496 4075 S N 4.549 120.114 115.700 -0.224 0.000 2.576 4075 S HA 0.190 4.660 4.470 0.000 0.000 0.276 4075 S C -1.733 172.805 174.600 -0.103 0.000 1.339 4075 S CA -1.168 56.947 58.200 -0.140 0.000 1.039 4075 S CB 1.196 64.333 63.200 -0.105 0.000 0.902 4075 S HN 0.477 nan 8.310 nan 0.000 0.516 4076 P HA -0.204 nan 4.420 nan 0.000 0.215 4076 P C 1.890 179.118 177.300 -0.120 0.000 1.163 4076 P CA 1.182 64.281 63.100 -0.002 0.000 0.894 4076 P CB -0.065 31.705 31.700 0.117 0.000 0.791 4077 Q N -0.337 119.413 119.800 -0.084 0.000 2.133 4077 Q HA -0.243 4.097 4.340 0.000 0.000 0.208 4077 Q C 1.968 177.811 176.000 -0.262 0.000 0.991 4077 Q CA 2.602 58.270 55.803 -0.226 0.000 0.867 4077 Q CB -0.945 27.776 28.738 -0.028 0.000 0.911 4077 Q HN 0.175 nan 8.270 nan 0.000 0.417 4078 A N -0.611 122.107 122.820 -0.170 0.000 1.874 4078 A HA -0.053 4.267 4.320 0.000 0.000 0.214 4078 A C 2.378 179.880 177.584 -0.136 0.000 1.189 4078 A CA 1.263 53.207 52.037 -0.154 0.000 0.615 4078 A CB -0.626 18.267 19.000 -0.179 0.000 0.830 4078 A HN 0.228 nan 8.150 nan 0.000 0.443 4079 V N 0.425 120.252 119.914 -0.145 0.000 2.332 4079 V HA -0.266 3.854 4.120 0.000 0.000 0.248 4079 V C 2.893 178.972 176.094 -0.025 0.000 1.055 4079 V CA 2.428 64.690 62.300 -0.064 0.000 1.038 4079 V CB -1.040 30.747 31.823 -0.059 0.000 0.651 4079 V HN 0.734 nan 8.190 nan 0.000 0.450 4080 S N -0.359 115.234 115.700 -0.179 0.000 2.354 4080 S HA -0.262 4.208 4.470 0.000 0.000 0.219 4080 S C 2.176 176.687 174.600 -0.149 0.000 1.035 4080 S CA 2.277 60.322 58.200 -0.258 0.000 1.037 4080 S CB -0.570 62.154 63.200 -0.793 0.000 0.956 4080 S HN 0.487 nan 8.310 nan 0.000 0.428 4081 S N -0.194 115.411 115.700 -0.159 0.000 2.500 4081 S HA 0.034 4.504 4.470 0.000 0.000 0.239 4081 S C 1.210 175.829 174.600 0.031 0.000 0.989 4081 S CA 0.925 59.086 58.200 -0.066 0.000 0.951 4081 S CB -0.632 62.529 63.200 -0.065 0.000 0.759 4081 S HN 0.647 nan 8.310 nan 0.000 0.523 4082 F N 1.108 121.001 119.950 -0.095 0.000 2.179 4082 F HA 0.100 4.627 4.527 0.000 0.000 0.292 4082 F C 2.007 177.805 175.800 -0.004 0.000 1.089 4082 F CA 0.792 58.756 58.000 -0.061 0.000 1.295 4082 F CB -0.783 38.152 39.000 -0.109 0.000 1.041 4082 F HN -0.027 nan 8.300 nan 0.000 0.487 4083 V N 1.914 121.720 119.914 -0.180 0.000 2.392 4083 V HA -0.311 3.809 4.120 0.000 0.000 0.249 4083 V C 2.732 178.793 176.094 -0.055 0.000 1.059 4083 V CA 2.318 64.517 62.300 -0.168 0.000 1.051 4083 V CB -0.792 31.056 31.823 0.042 0.000 0.658 4083 V HN 0.368 nan 8.190 nan 0.000 0.455 4084 R N 0.285 120.759 120.500 -0.043 0.000 2.080 4084 R HA -0.274 4.066 4.340 0.000 0.000 0.236 4084 R C 2.506 178.780 176.300 -0.043 0.000 1.137 4084 R CA 2.393 58.477 56.100 -0.026 0.000 0.943 4084 R CB -0.383 29.904 30.300 -0.021 0.000 0.846 4084 R HN 0.779 nan 8.270 nan 0.000 0.431 4085 Q N -0.037 119.724 119.800 -0.064 0.000 2.124 4085 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 4085 Q C 1.485 177.455 176.000 -0.049 0.000 0.977 4085 Q CA 1.601 57.378 55.803 -0.043 0.000 0.850 4085 Q CB -0.075 28.659 28.738 -0.007 0.000 0.901 4085 Q HN 0.254 nan 8.270 nan 0.000 0.429 4086 E N 0.610 120.736 120.200 -0.124 0.000 2.268 4086 E HA -0.067 4.283 4.350 0.000 0.000 0.195 4086 E C 1.958 178.652 176.600 0.156 0.000 0.995 4086 E CA 0.790 57.191 56.400 0.000 0.000 0.836 4086 E CB 0.039 29.687 29.700 -0.086 0.000 0.763 4086 E HN 0.514 nan 8.360 nan 0.000 0.491 4087 L N -0.333 120.938 121.223 0.079 0.000 2.168 4087 L HA 0.060 4.400 4.340 0.000 0.000 0.203 4087 L C 2.380 179.237 176.870 -0.022 0.000 1.078 4087 L CA 0.759 55.604 54.840 0.009 0.000 0.780 4087 L CB -0.336 41.665 42.059 -0.097 0.000 0.939 4087 L HN -0.010 nan 8.230 nan 0.000 0.451 4088 A N -0.150 122.652 122.820 -0.031 0.000 2.019 4088 A HA -0.195 4.125 4.320 0.000 0.000 0.219 4088 A C 2.309 179.876 177.584 -0.028 0.000 1.164 4088 A CA 1.435 53.446 52.037 -0.044 0.000 0.644 4088 A CB -0.290 18.688 19.000 -0.037 0.000 0.805 4088 A HN 0.257 nan 8.150 nan 0.000 0.449 4089 K N -0.111 120.285 120.400 -0.007 0.000 2.103 4089 K HA -0.080 4.240 4.320 0.000 0.000 0.204 4089 K C 2.093 178.679 176.600 -0.024 0.000 1.052 4089 K CA 1.392 57.677 56.287 -0.004 0.000 0.945 4089 K CB -0.073 32.439 32.500 0.021 0.000 0.722 4089 K HN 0.595 nan 8.250 nan 0.000 0.443 4090 S N -0.056 115.632 115.700 -0.020 0.000 2.593 4090 S HA 0.018 4.488 4.470 0.000 0.000 0.217 4090 S C 1.550 176.111 174.600 -0.064 0.000 0.966 4090 S CA 0.075 58.232 58.200 -0.071 0.000 0.914 4090 S CB 0.058 63.215 63.200 -0.071 0.000 0.776 4090 S HN 0.090 nan 8.310 nan 0.000 0.523 4091 I N 1.543 122.083 120.570 -0.050 0.000 2.852 4091 I HA 0.346 4.516 4.170 0.000 0.000 0.264 4091 I C 2.217 178.308 176.117 -0.043 0.000 1.179 4091 I CA 0.422 61.692 61.300 -0.051 0.000 1.480 4091 I CB -0.185 37.761 38.000 -0.089 0.000 1.111 4091 I HN 0.210 nan 8.210 nan 0.000 0.441 4092 R N -0.367 120.107 120.500 -0.044 0.000 2.466 4092 R HA 0.182 4.522 4.340 0.000 0.000 0.279 4092 R C 0.900 177.174 176.300 -0.043 0.000 0.976 4092 R CA 0.013 56.091 56.100 -0.037 0.000 1.081 4092 R CB 0.223 30.504 30.300 -0.031 0.000 1.215 4092 R HN 0.374 nan 8.270 nan 0.000 0.546 4093 S N -1.152 114.513 115.700 -0.058 0.000 2.652 4093 S HA 0.193 4.663 4.470 0.000 0.000 0.267 4093 S C 1.171 175.727 174.600 -0.072 0.000 1.201 4093 S CA -0.642 57.514 58.200 -0.074 0.000 0.996 4093 S CB 1.586 64.718 63.200 -0.114 0.000 1.054 4093 S HN 0.193 nan 8.310 nan 0.000 0.561 4094 R N 0.123 120.574 120.500 -0.081 0.000 2.070 4094 R HA 0.103 4.443 4.340 0.000 0.000 0.227 4094 R C 0.979 177.235 176.300 -0.073 0.000 1.147 4094 R CA 1.102 57.160 56.100 -0.068 0.000 0.924 4094 R CB -0.170 30.090 30.300 -0.066 0.000 0.827 4094 R HN 0.628 nan 8.270 nan 0.000 0.431 4095 R N 1.590 122.029 120.500 -0.101 0.000 2.265 4095 R HA 0.285 4.625 4.340 0.000 0.000 0.328 4095 R C -2.593 173.617 176.300 -0.149 0.000 0.969 4095 R CA -1.948 54.091 56.100 -0.100 0.000 0.832 4095 R CB 1.427 31.673 30.300 -0.090 0.000 1.139 4095 R HN 0.005 nan 8.270 nan 0.000 0.457 4096 P HA 0.114 nan 4.420 nan 0.000 0.286 4096 P C -1.149 176.125 177.300 -0.044 0.000 1.269 4096 P CA -0.402 62.645 63.100 -0.088 0.000 0.787 4096 P CB 0.343 32.041 31.700 -0.004 0.000 0.920 4097 Y N 1.616 121.876 120.300 -0.068 0.000 2.802 4097 Y HA -0.060 4.490 4.550 0.000 0.000 0.333 4097 Y C 1.360 177.201 175.900 -0.099 0.000 1.244 4097 Y CA 0.708 58.738 58.100 -0.117 0.000 1.558 4097 Y CB -0.211 38.117 38.460 -0.220 0.000 1.233 4097 Y HN 0.319 nan 8.280 nan 0.000 0.547 4098 Q N 3.330 123.168 119.800 0.063 0.000 2.730 4098 Q HA 0.417 4.757 4.340 0.000 0.000 0.244 4098 Q C -1.158 174.774 176.000 -0.113 0.000 1.176 4098 Q CA -0.313 55.464 55.803 -0.043 0.000 1.024 4098 Q CB 0.906 29.565 28.738 -0.132 0.000 1.215 4098 Q HN 0.360 nan 8.270 nan 0.000 0.542 4099 V N 1.833 121.671 119.914 -0.127 0.000 2.841 4099 V HA 0.406 4.526 4.120 0.000 0.000 0.310 4099 V C -0.605 175.376 176.094 -0.187 0.000 1.090 4099 V CA -0.954 61.223 62.300 -0.204 0.000 0.930 4099 V CB 2.449 34.037 31.823 -0.392 0.000 1.014 4099 V HN 0.564 nan 8.190 nan 0.000 0.425 4100 N N 2.286 120.878 118.700 -0.180 0.000 2.361 4100 N HA 0.783 5.523 4.740 0.000 0.000 0.302 4100 N C -0.897 174.531 175.510 -0.136 0.000 1.074 4100 N CA -0.293 52.546 53.050 -0.352 0.000 0.850 4100 N CB 2.526 40.597 38.487 -0.695 0.000 1.228 4100 N HN 0.620 nan 8.380 nan 0.000 0.491 4101 V N -1.041 118.860 119.914 -0.021 0.000 3.049 4101 V HA 0.633 4.753 4.120 0.000 0.000 0.309 4101 V C -0.975 175.329 176.094 0.350 0.000 1.148 4101 V CA -0.930 61.514 62.300 0.239 0.000 0.990 4101 V CB 2.308 34.282 31.823 0.251 0.000 1.039 4101 V HN 0.411 nan 8.190 nan 0.000 0.430 4102 L N 3.840 125.229 121.223 0.276 0.000 2.325 4102 L HA 0.628 4.968 4.340 0.000 0.000 0.281 4102 L C -0.923 176.054 176.870 0.179 0.000 1.004 4102 L CA -0.444 54.518 54.840 0.204 0.000 0.823 4102 L CB 1.890 44.031 42.059 0.137 0.000 1.236 4102 L HN 0.619 nan 8.230 nan 0.000 0.415 4103 I N 2.498 123.182 120.570 0.190 0.000 2.378 4103 I HA 0.576 4.746 4.170 0.000 0.000 0.291 4103 I C 0.299 176.528 176.117 0.187 0.000 0.992 4103 I CA -0.274 61.136 61.300 0.182 0.000 1.154 4103 I CB 1.998 40.108 38.000 0.184 0.000 1.315 4103 I HN 0.614 nan 8.210 nan 0.000 0.448 4104 G N 3.506 112.392 108.800 0.143 0.000 2.662 4104 G HA2 0.784 4.744 3.960 0.000 0.000 0.302 4104 G HA3 0.784 4.744 3.960 0.000 0.000 0.302 4104 G C -0.989 173.988 174.900 0.129 0.000 1.389 4104 G CA -0.713 44.463 45.100 0.126 0.000 0.998 4104 G HN 0.869 nan 8.290 nan 0.000 0.502 4105 G N -0.696 108.190 108.800 0.143 0.000 2.523 4105 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 4105 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 4105 G C -2.267 172.745 174.900 0.186 0.000 1.450 4105 G CA -0.725 44.476 45.100 0.169 0.000 0.790 4105 G HN 0.658 nan 8.290 nan 0.000 0.496 4106 Y N 1.189 121.534 120.300 0.075 0.000 2.335 4106 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 4106 Y C -0.036 175.846 175.900 -0.030 0.000 0.987 4106 Y CA -0.542 57.568 58.100 0.018 0.000 1.140 4106 Y CB 1.558 40.016 38.460 -0.003 0.000 1.173 4106 Y HN 0.405 nan 8.280 nan 0.000 0.486 4107 D N 5.994 126.253 120.400 -0.234 0.000 2.402 4107 D HA 0.022 4.662 4.640 0.000 0.000 0.235 4107 D C 0.541 176.739 176.300 -0.170 0.000 1.226 4107 D CA 0.047 53.953 54.000 -0.157 0.000 0.918 4107 D CB 0.908 41.619 40.800 -0.148 0.000 1.043 4107 D HN 0.545 nan 8.370 nan 0.000 0.506 4108 K N 2.567 122.925 120.400 -0.070 0.000 2.442 4108 K HA -0.150 4.170 4.320 0.000 0.000 0.198 4108 K C 1.493 178.089 176.600 -0.007 0.000 1.044 4108 K CA 0.591 56.864 56.287 -0.022 0.000 0.948 4108 K CB 0.161 32.607 32.500 -0.089 0.000 0.762 4108 K HN 0.395 nan 8.250 nan 0.000 0.472 4109 K N 0.509 120.894 120.400 -0.025 0.000 2.348 4109 K HA 0.061 4.381 4.320 0.000 0.000 0.194 4109 K C 1.073 177.662 176.600 -0.018 0.000 1.052 4109 K CA 0.461 56.752 56.287 0.006 0.000 1.004 4109 K CB 0.433 32.956 32.500 0.038 0.000 0.873 4109 K HN -0.087 nan 8.250 nan 0.000 0.523 4110 K N 0.306 120.667 120.400 -0.065 0.000 2.353 4110 K HA 0.186 4.506 4.320 0.000 0.000 0.195 4110 K C -0.225 176.305 176.600 -0.116 0.000 1.031 4110 K CA -0.024 56.217 56.287 -0.077 0.000 1.079 4110 K CB 0.454 32.903 32.500 -0.086 0.000 0.857 4110 K HN 0.072 nan 8.250 nan 0.000 0.535 4111 N N 2.292 120.900 118.700 -0.153 0.000 2.710 4111 N HA -0.201 4.539 4.740 0.000 0.000 0.249 4111 N C -0.946 174.334 175.510 -0.383 0.000 1.059 4111 N CA 1.293 54.235 53.050 -0.181 0.000 0.720 4111 N CB -0.715 37.798 38.487 0.043 0.000 0.983 4111 N HN 0.383 nan 8.380 nan 0.000 0.544 4112 K N -0.112 119.956 120.400 -0.554 0.000 2.350 4112 K HA 0.607 4.927 4.320 0.000 0.000 0.241 4112 K C -2.590 173.655 176.600 -0.591 0.000 0.994 4112 K CA -1.571 54.460 56.287 -0.427 0.000 0.839 4112 K CB 2.154 34.530 32.500 -0.207 0.000 1.244 4112 K HN -0.142 nan 8.250 nan 0.000 0.443 4113 P HA 0.350 nan 4.420 nan 0.000 0.290 4113 P C -1.515 175.731 177.300 -0.090 0.000 1.283 4113 P CA -0.705 62.325 63.100 -0.117 0.000 0.869 4113 P CB 1.230 32.964 31.700 0.056 0.000 1.100 4114 E N 0.660 120.831 120.200 -0.049 0.000 2.308 4114 E HA 0.533 4.883 4.350 0.000 0.000 0.275 4114 E C -1.465 175.072 176.600 -0.104 0.000 0.890 4114 E CA -0.859 55.474 56.400 -0.111 0.000 0.754 4114 E CB 2.224 31.907 29.700 -0.028 0.000 1.207 4114 E HN 0.222 nan 8.360 nan 0.000 0.426 4115 L N 3.154 124.220 121.223 -0.262 0.000 2.349 4115 L HA 0.471 4.811 4.340 0.000 0.000 0.278 4115 L C -1.937 174.727 176.870 -0.344 0.000 0.996 4115 L CA -0.410 54.325 54.840 -0.176 0.000 0.825 4115 L CB 0.736 42.731 42.059 -0.106 0.000 1.243 4115 L HN 0.450 nan 8.230 nan 0.000 0.412 4116 Y N 3.084 123.387 120.300 0.006 0.000 2.409 4116 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 4116 Y C -0.087 175.832 175.900 0.032 0.000 1.033 4116 Y CA -0.418 57.688 58.100 0.010 0.000 1.094 4116 Y CB 1.837 40.311 38.460 0.024 0.000 1.210 4116 Y HN 0.500 nan 8.280 nan 0.000 0.456 4117 Q N 4.017 123.915 119.800 0.164 0.000 2.331 4117 Q HA 0.632 4.972 4.340 0.000 0.000 0.267 4117 Q C -1.656 174.467 176.000 0.205 0.000 1.006 4117 Q CA -0.523 55.360 55.803 0.134 0.000 0.818 4117 Q CB 1.372 30.100 28.738 -0.016 0.000 1.276 4117 Q HN 0.750 nan 8.270 nan 0.000 0.450 4118 I N 3.394 124.151 120.570 0.312 0.000 2.478 4118 I HA 0.254 4.424 4.170 0.000 0.000 0.287 4118 I C -0.792 175.427 176.117 0.169 0.000 1.042 4118 I CA -1.001 60.422 61.300 0.206 0.000 1.067 4118 I CB 1.904 39.982 38.000 0.130 0.000 1.233 4118 I HN 0.625 nan 8.210 nan 0.000 0.431 4119 D N 4.051 124.508 120.400 0.095 0.000 2.332 4119 D HA 0.112 4.752 4.640 0.000 0.000 0.252 4119 D C 0.871 177.115 176.300 -0.093 0.000 1.050 4119 D CA -0.629 53.353 54.000 -0.031 0.000 0.970 4119 D CB 0.592 41.442 40.800 0.083 0.000 1.141 4119 D HN 0.603 nan 8.370 nan 0.000 0.485 4120 Y N -0.445 119.742 120.300 -0.190 0.000 2.516 4120 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 4120 Y C 1.070 176.898 175.900 -0.120 0.000 1.166 4120 Y CA 0.944 58.934 58.100 -0.183 0.000 1.350 4120 Y CB -0.632 37.728 38.460 -0.166 0.000 0.967 4120 Y HN 0.336 nan 8.280 nan 0.000 0.568 4121 L N 0.074 120.855 121.223 -0.735 0.000 2.509 4121 L HA 0.263 4.603 4.340 0.000 0.000 0.222 4121 L C 1.805 178.513 176.870 -0.270 0.000 1.123 4121 L CA 0.777 55.263 54.840 -0.590 0.000 0.856 4121 L CB -0.310 41.402 42.059 -0.577 0.000 0.985 4121 L HN 0.597 nan 8.230 nan 0.000 0.456 4122 G N -0.026 108.660 108.800 -0.190 0.000 2.148 4122 G HA2 -0.218 3.742 3.960 0.000 0.000 0.203 4122 G HA3 -0.218 3.742 3.960 0.000 0.000 0.203 4122 G C 0.283 175.144 174.900 -0.064 0.000 0.993 4122 G CA 0.013 45.053 45.100 -0.100 0.000 0.661 4122 G HN 0.211 nan 8.290 nan 0.000 0.518 4123 T N 1.972 116.485 114.554 -0.069 0.000 2.751 4123 T HA 0.445 4.795 4.350 0.000 0.000 0.290 4123 T C 0.147 174.864 174.700 0.028 0.000 0.919 4123 T CA 0.451 62.537 62.100 -0.023 0.000 1.136 4123 T CB 1.243 70.096 68.868 -0.025 0.000 0.875 4123 T HN 0.317 nan 8.240 nan 0.000 0.532 4124 K N 3.439 123.859 120.400 0.034 0.000 2.345 4124 K HA 0.666 4.986 4.320 0.000 0.000 0.255 4124 K C -1.596 175.051 176.600 0.078 0.000 0.934 4124 K CA -0.678 55.652 56.287 0.072 0.000 0.801 4124 K CB 2.074 34.610 32.500 0.060 0.000 1.137 4124 K HN 0.436 nan 8.250 nan 0.000 0.424 4125 V N 2.541 122.513 119.914 0.097 0.000 3.012 4125 V HA 0.358 4.478 4.120 0.000 0.000 0.307 4125 V C -1.289 174.831 176.094 0.044 0.000 1.166 4125 V CA -0.745 61.592 62.300 0.062 0.000 0.974 4125 V CB 2.065 33.889 31.823 0.002 0.000 1.040 4125 V HN 0.871 nan 8.190 nan 0.000 0.428 4126 E N 4.572 124.750 120.200 -0.036 0.000 2.249 4126 E HA 0.582 4.932 4.350 0.000 0.000 0.280 4126 E C -1.645 174.794 176.600 -0.269 0.000 1.016 4126 E CA -0.286 55.951 56.400 -0.271 0.000 0.830 4126 E CB 1.459 30.915 29.700 -0.407 0.000 1.081 4126 E HN 0.648 nan 8.360 nan 0.000 0.395 4127 L N 4.336 125.366 121.223 -0.323 0.000 2.359 4127 L HA 0.364 4.704 4.340 0.000 0.000 0.256 4127 L C -1.975 174.676 176.870 -0.366 0.000 1.026 4127 L CA -2.047 52.583 54.840 -0.351 0.000 0.828 4127 L CB 2.220 44.069 42.059 -0.349 0.000 1.406 4127 L HN 0.342 nan 8.230 nan 0.000 0.413 4128 P HA -0.012 nan 4.420 nan 0.000 0.219 4128 P C -1.226 175.801 177.300 -0.456 0.000 1.154 4128 P CA 1.104 63.895 63.100 -0.515 0.000 0.826 4128 P CB 0.185 31.378 31.700 -0.845 0.000 0.795 4129 Y N -3.850 116.199 120.300 -0.418 0.000 2.609 4129 Y HA 0.798 5.348 4.550 0.000 0.000 0.336 4129 Y C -0.300 175.444 175.900 -0.260 0.000 1.129 4129 Y CA -1.659 56.250 58.100 -0.318 0.000 1.040 4129 Y CB 0.678 38.913 38.460 -0.376 0.000 1.310 4129 Y HN -0.049 nan 8.280 nan 0.000 0.460 4130 G N -0.121 108.750 108.800 0.119 0.000 2.576 4130 G HA2 0.856 4.816 3.960 0.000 0.000 0.290 4130 G HA3 0.856 4.816 3.960 0.000 0.000 0.290 4130 G C -2.071 172.959 174.900 0.217 0.000 1.442 4130 G CA -0.449 44.749 45.100 0.164 0.000 0.792 4130 G HN 1.561 nan 8.290 nan 0.000 0.491 4131 A N 0.255 123.142 122.820 0.113 0.000 2.599 4131 A HA 0.783 5.103 4.320 0.000 0.000 0.294 4131 A C -1.638 175.804 177.584 -0.235 0.000 1.055 4131 A CA -0.706 51.295 52.037 -0.060 0.000 0.683 4131 A CB 1.283 20.265 19.000 -0.031 0.000 1.278 4131 A HN 0.861 nan 8.150 nan 0.000 0.412 4132 H N -0.229 118.845 119.070 0.007 0.000 2.710 4132 H HA 0.771 5.327 4.556 0.000 0.000 0.361 4132 H C 0.951 176.257 175.328 -0.036 0.000 1.175 4132 H CA 0.573 56.615 56.048 -0.008 0.000 1.206 4132 H CB 1.664 31.438 29.762 0.020 0.000 1.750 4132 H HN 2.034 nan 8.280 nan 0.000 0.553 4133 G N 0.145 109.001 108.800 0.092 0.000 2.539 4133 G HA2 -0.333 3.627 3.960 0.000 0.000 0.256 4133 G HA3 -0.333 3.627 3.960 0.000 0.000 0.256 4133 G C 0.010 174.863 174.900 -0.078 0.000 1.233 4133 G CA 0.544 45.614 45.100 -0.050 0.000 0.936 4133 G HN 0.592 nan 8.290 nan 0.000 0.571 4134 Y N 1.413 121.770 120.300 0.096 0.000 2.490 4134 Y HA 0.256 4.806 4.550 0.000 0.000 0.281 4134 Y C 3.052 179.052 175.900 0.168 0.000 1.174 4134 Y CA 1.212 59.393 58.100 0.136 0.000 1.295 4134 Y CB 0.166 38.618 38.460 -0.015 0.000 1.062 4134 Y HN 0.380 nan 8.280 nan 0.000 0.522 4135 S N -0.135 115.680 115.700 0.192 0.000 2.407 4135 S HA -0.249 4.221 4.470 0.000 0.000 0.235 4135 S C 2.401 177.004 174.600 0.005 0.000 1.036 4135 S CA 1.409 59.680 58.200 0.117 0.000 1.013 4135 S CB -0.712 62.495 63.200 0.012 0.000 0.820 4135 S HN 0.710 nan 8.310 nan 0.000 0.476 4136 G N 0.025 108.687 108.800 -0.231 0.000 2.443 4136 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 4136 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 4136 G C 1.021 175.519 174.900 -0.670 0.000 1.131 4136 G CA 0.315 44.873 45.100 -0.904 0.000 0.775 4136 G HN 0.499 nan 8.290 nan 0.000 0.547 4137 F N -0.176 119.525 119.950 -0.414 0.000 2.186 4137 F HA 0.089 4.616 4.527 0.000 0.000 0.299 4137 F C 2.287 177.903 175.800 -0.307 0.000 1.090 4137 F CA 0.741 58.508 58.000 -0.389 0.000 1.307 4137 F CB -0.455 38.231 39.000 -0.524 0.000 1.019 4137 F HN 0.163 nan 8.300 nan 0.000 0.489 4138 Y N -0.667 119.728 120.300 0.157 0.000 2.457 4138 Y HA -0.075 4.475 4.550 0.000 0.000 0.292 4138 Y C 2.439 178.397 175.900 0.096 0.000 1.125 4138 Y CA 1.157 59.324 58.100 0.112 0.000 1.254 4138 Y CB -0.733 37.779 38.460 0.087 0.000 1.012 4138 Y HN 0.081 nan 8.280 nan 0.000 0.555 4139 T N -4.779 109.901 114.554 0.211 0.000 3.000 4139 T HA 0.030 4.380 4.350 0.000 0.000 0.248 4139 T C 1.414 176.266 174.700 0.253 0.000 1.034 4139 T CA 0.046 62.265 62.100 0.199 0.000 1.060 4139 T CB -0.549 68.425 68.868 0.176 0.000 0.983 4139 T HN 0.005 nan 8.240 nan 0.000 0.482 4140 F N 3.542 123.486 119.950 -0.009 0.000 2.365 4140 F HA 0.070 4.597 4.527 0.000 0.000 0.300 4140 F C 2.766 178.547 175.800 -0.032 0.000 1.090 4140 F CA 0.220 58.194 58.000 -0.044 0.000 1.408 4140 F CB -0.801 38.174 39.000 -0.041 0.000 1.060 4140 F HN 0.366 nan 8.300 nan 0.000 0.534 4141 S N -0.408 115.404 115.700 0.187 0.000 2.406 4141 S HA -0.108 4.362 4.470 0.000 0.000 0.228 4141 S C 2.126 176.798 174.600 0.120 0.000 1.020 4141 S CA 0.675 58.949 58.200 0.124 0.000 0.965 4141 S CB -0.824 62.444 63.200 0.113 0.000 0.798 4141 S HN 0.363 nan 8.310 nan 0.000 0.488 4142 L N 0.807 122.113 121.223 0.139 0.000 2.072 4142 L HA 0.028 4.368 4.340 0.000 0.000 0.205 4142 L C 2.561 179.495 176.870 0.106 0.000 1.079 4142 L CA 1.007 55.958 54.840 0.184 0.000 0.752 4142 L CB -0.549 41.618 42.059 0.181 0.000 0.906 4142 L HN 0.295 nan 8.230 nan 0.000 0.436 4143 L N -0.855 120.315 121.223 -0.090 0.000 2.005 4143 L HA -0.211 4.129 4.340 0.000 0.000 0.207 4143 L C 2.257 178.966 176.870 -0.268 0.000 1.072 4143 L CA 0.999 55.594 54.840 -0.407 0.000 0.744 4143 L CB -0.872 40.464 42.059 -1.206 0.000 0.895 4143 L HN 0.246 nan 8.230 nan 0.000 0.433 4144 D N -0.581 119.734 120.400 -0.142 0.000 2.248 4144 D HA -0.300 4.340 4.640 0.000 0.000 0.189 4144 D C 2.018 178.385 176.300 0.112 0.000 1.011 4144 D CA 2.113 56.153 54.000 0.067 0.000 0.868 4144 D CB -0.294 40.546 40.800 0.067 0.000 0.931 4144 D HN 0.395 nan 8.370 nan 0.000 0.449 4145 H N -0.423 118.611 119.070 -0.060 0.000 2.317 4145 H HA 0.015 4.571 4.556 0.000 0.000 0.304 4145 H C 1.343 176.559 175.328 -0.186 0.000 1.067 4145 H CA 1.740 57.687 56.048 -0.168 0.000 1.352 4145 H CB -0.391 29.189 29.762 -0.304 0.000 1.398 4145 H HN 0.267 nan 8.280 nan 0.000 0.510 4146 H N -1.748 117.253 119.070 -0.114 0.000 2.529 4146 H HA 0.102 4.658 4.556 0.000 0.000 0.277 4146 H C -0.621 174.685 175.328 -0.036 0.000 1.004 4146 H CA -0.102 55.827 56.048 -0.199 0.000 1.167 4146 H CB 0.035 29.680 29.762 -0.197 0.000 1.445 4146 H HN 0.252 nan 8.280 nan 0.000 0.554 4147 Y N 1.428 121.728 120.300 -0.001 0.000 2.350 4147 Y HA 0.420 4.970 4.550 0.000 0.000 0.340 4147 Y C -0.575 175.354 175.900 0.049 0.000 1.006 4147 Y CA -1.187 56.930 58.100 0.029 0.000 1.166 4147 Y CB 0.300 38.795 38.460 0.059 0.000 1.168 4147 Y HN -0.086 nan 8.280 nan 0.000 0.502 4148 R N 6.740 126.888 120.500 -0.587 0.000 2.637 4148 R HA 0.409 4.749 4.340 0.000 0.000 0.291 4148 R C -2.246 173.499 176.300 -0.925 0.000 0.963 4148 R CA -2.446 53.332 56.100 -0.536 0.000 0.901 4148 R CB 1.212 31.363 30.300 -0.248 0.000 1.160 4148 R HN 0.428 nan 8.270 nan 0.000 0.457 4149 P HA 0.042 nan 4.420 nan 0.000 0.249 4149 P C -0.500 176.698 177.300 -0.170 0.000 1.229 4149 P CA 0.410 63.304 63.100 -0.342 0.000 0.788 4149 P CB 0.235 31.906 31.700 -0.049 0.000 1.072 4150 D N -2.242 118.055 120.400 -0.173 0.000 2.342 4150 D HA 0.041 4.681 4.640 0.000 0.000 0.221 4150 D C 0.520 176.768 176.300 -0.086 0.000 1.101 4150 D CA -0.113 53.831 54.000 -0.093 0.000 0.837 4150 D CB -0.606 40.152 40.800 -0.070 0.000 0.938 4150 D HN 0.036 nan 8.370 nan 0.000 0.508 4151 M N 1.809 121.334 119.600 -0.126 0.000 2.238 4151 M HA 0.100 4.580 4.480 0.000 0.000 0.350 4151 M C 0.495 176.781 176.300 -0.024 0.000 1.321 4151 M CA -0.013 55.236 55.300 -0.083 0.000 1.097 4151 M CB 0.902 33.440 32.600 -0.102 0.000 1.713 4151 M HN 0.139 nan 8.290 nan 0.000 0.455 4152 T N 0.011 114.558 114.554 -0.012 0.000 2.795 4152 T HA 0.049 4.399 4.350 0.000 0.000 0.314 4152 T C 1.142 175.856 174.700 0.023 0.000 1.069 4152 T CA -0.458 61.646 62.100 0.008 0.000 1.071 4152 T CB 0.460 69.331 68.868 0.006 0.000 0.988 4152 T HN 0.722 nan 8.240 nan 0.000 0.543 4153 T N 0.246 114.819 114.554 0.032 0.000 2.833 4153 T HA -0.087 4.263 4.350 0.000 0.000 0.269 4153 T C 1.809 176.536 174.700 0.044 0.000 1.054 4153 T CA 1.535 63.661 62.100 0.042 0.000 1.135 4153 T CB -0.338 68.553 68.868 0.038 0.000 0.869 4153 T HN 0.817 nan 8.240 nan 0.000 0.466 4154 E N 1.593 121.814 120.200 0.035 0.000 2.046 4154 E HA -0.091 4.259 4.350 0.000 0.000 0.190 4154 E C 2.093 178.715 176.600 0.036 0.000 0.982 4154 E CA 1.269 57.692 56.400 0.038 0.000 0.800 4154 E CB -0.211 29.504 29.700 0.025 0.000 0.756 4154 E HN 0.513 nan 8.360 nan 0.000 0.449 4155 E N -0.845 119.368 120.200 0.022 0.000 2.209 4155 E HA -0.154 4.196 4.350 0.000 0.000 0.196 4155 E C 1.799 178.416 176.600 0.029 0.000 0.993 4155 E CA 0.972 57.379 56.400 0.012 0.000 0.819 4155 E CB -0.229 29.467 29.700 -0.007 0.000 0.745 4155 E HN 0.440 nan 8.360 nan 0.000 0.477 4156 G N 0.289 109.119 108.800 0.050 0.000 2.492 4156 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 4156 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 4156 G C 1.490 176.448 174.900 0.096 0.000 1.147 4156 G CA -0.146 45.001 45.100 0.079 0.000 0.809 4156 G HN 0.079 nan 8.290 nan 0.000 0.533 4157 L N 0.565 121.851 121.223 0.104 0.000 2.046 4157 L HA -0.082 4.258 4.340 0.000 0.000 0.208 4157 L C 2.504 179.488 176.870 0.189 0.000 1.077 4157 L CA 1.249 56.192 54.840 0.173 0.000 0.747 4157 L CB -0.347 41.829 42.059 0.196 0.000 0.896 4157 L HN 0.127 nan 8.230 nan 0.000 0.432 4158 D N 0.126 120.584 120.400 0.097 0.000 2.087 4158 D HA -0.229 4.411 4.640 0.000 0.000 0.192 4158 D C 2.014 178.335 176.300 0.034 0.000 0.993 4158 D CA 1.186 55.210 54.000 0.040 0.000 0.828 4158 D CB -0.352 40.446 40.800 -0.003 0.000 0.968 4158 D HN 0.128 nan 8.370 nan 0.000 0.448 4159 L N 0.809 122.049 121.223 0.028 0.000 2.263 4159 L HA -0.123 4.217 4.340 0.000 0.000 0.216 4159 L C 1.932 178.842 176.870 0.065 0.000 1.111 4159 L CA 1.175 56.024 54.840 0.015 0.000 0.773 4159 L CB -0.343 41.736 42.059 0.034 0.000 0.906 4159 L HN 0.071 nan 8.230 nan 0.000 0.439 4160 L N -0.549 120.751 121.223 0.127 0.000 2.068 4160 L HA -0.178 4.162 4.340 0.000 0.000 0.204 4160 L C 2.436 179.452 176.870 0.243 0.000 1.076 4160 L CA 1.646 56.591 54.840 0.176 0.000 0.753 4160 L CB -0.747 41.427 42.059 0.191 0.000 0.910 4160 L HN 0.399 nan 8.230 nan 0.000 0.439 4161 K N -0.321 120.247 120.400 0.281 0.000 2.152 4161 K HA -0.226 4.094 4.320 0.000 0.000 0.206 4161 K C 2.085 178.726 176.600 0.068 0.000 1.048 4161 K CA 1.147 57.515 56.287 0.134 0.000 0.933 4161 K CB -0.019 32.386 32.500 -0.160 0.000 0.721 4161 K HN 0.182 nan 8.250 nan 0.000 0.447 4162 L N 0.460 121.711 121.223 0.046 0.000 2.201 4162 L HA -0.173 4.167 4.340 0.000 0.000 0.212 4162 L C 2.088 178.993 176.870 0.060 0.000 1.105 4162 L CA 1.300 56.152 54.840 0.019 0.000 0.775 4162 L CB -0.223 41.817 42.059 -0.033 0.000 0.913 4162 L HN 0.229 nan 8.230 nan 0.000 0.440 4163 C N -2.540 116.813 119.300 0.088 0.000 2.500 4163 C HA -0.053 4.407 4.460 0.000 0.000 0.279 4163 C C 2.645 177.705 174.990 0.115 0.000 1.288 4163 C CA 0.502 59.582 59.018 0.104 0.000 1.710 4163 C CB -0.618 27.183 27.740 0.102 0.000 2.052 4163 C HN 0.374 nan 8.230 nan 0.000 0.488 4164 V N 0.971 120.972 119.914 0.144 0.000 2.324 4164 V HA -0.315 3.805 4.120 0.000 0.000 0.250 4164 V C 2.481 178.680 176.094 0.176 0.000 1.060 4164 V CA 1.989 64.403 62.300 0.189 0.000 1.042 4164 V CB -0.906 31.078 31.823 0.269 0.000 0.650 4164 V HN 0.627 nan 8.190 nan 0.000 0.450 4165 Q N -0.456 119.410 119.800 0.110 0.000 2.084 4165 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 4165 Q C 2.351 178.387 176.000 0.060 0.000 0.978 4165 Q CA 1.902 57.745 55.803 0.066 0.000 0.844 4165 Q CB -0.178 28.576 28.738 0.027 0.000 0.898 4165 Q HN 0.693 nan 8.270 nan 0.000 0.426 4166 E N 0.893 121.134 120.200 0.068 0.000 2.150 4166 E HA -0.139 4.211 4.350 0.000 0.000 0.193 4166 E C 1.653 178.255 176.600 0.003 0.000 0.985 4166 E CA 0.893 57.327 56.400 0.056 0.000 0.814 4166 E CB -0.156 29.604 29.700 0.100 0.000 0.752 4166 E HN 0.309 nan 8.360 nan 0.000 0.466 4167 L N 0.222 121.464 121.223 0.031 0.000 2.217 4167 L HA -0.055 4.285 4.340 0.000 0.000 0.211 4167 L C 2.170 179.101 176.870 0.101 0.000 1.107 4167 L CA 1.235 56.053 54.840 -0.036 0.000 0.783 4167 L CB -0.215 41.843 42.059 -0.001 0.000 0.919 4167 L HN 0.166 nan 8.230 nan 0.000 0.442 4168 E N -0.348 119.951 120.200 0.165 0.000 2.285 4168 E HA -0.189 4.161 4.350 0.000 0.000 0.194 4168 E C 1.952 178.542 176.600 -0.016 0.000 0.997 4168 E CA 0.539 56.983 56.400 0.074 0.000 0.845 4168 E CB 0.223 29.927 29.700 0.007 0.000 0.782 4168 E HN 0.321 nan 8.360 nan 0.000 0.491 4169 K N 0.488 120.873 120.400 -0.025 0.000 2.099 4169 K HA 0.036 4.356 4.320 0.000 0.000 0.203 4169 K C 1.548 178.107 176.600 -0.069 0.000 1.047 4169 K CA 0.578 56.843 56.287 -0.038 0.000 0.963 4169 K CB 0.456 32.948 32.500 -0.014 0.000 0.759 4169 K HN -0.136 nan 8.250 nan 0.000 0.451 4170 R N -0.031 120.387 120.500 -0.137 0.000 2.468 4170 R HA 0.249 4.589 4.340 0.000 0.000 0.280 4170 R C -0.054 176.035 176.300 -0.351 0.000 0.963 4170 R CA -0.008 55.993 56.100 -0.165 0.000 1.083 4170 R CB 0.592 30.863 30.300 -0.049 0.000 1.200 4170 R HN 0.265 nan 8.270 nan 0.000 0.541 4171 M N 1.224 120.614 119.600 -0.351 0.000 2.243 4171 M HA 0.295 4.775 4.480 0.000 0.000 0.324 4171 M C -1.761 174.497 176.300 -0.070 0.000 1.031 4171 M CA -2.014 53.107 55.300 -0.297 0.000 0.949 4171 M CB 2.337 34.724 32.600 -0.355 0.000 1.615 4171 M HN -0.238 nan 8.290 nan 0.000 0.430 4172 P HA -0.002 nan 4.420 nan 0.000 0.221 4172 P C -0.151 177.162 177.300 0.021 0.000 1.150 4172 P CA 0.937 64.032 63.100 -0.008 0.000 0.800 4172 P CB 0.160 31.854 31.700 -0.010 0.000 0.787 4173 M N 0.614 120.256 119.600 0.069 0.000 2.217 4173 M HA 0.115 4.595 4.480 0.000 0.000 0.354 4173 M C 0.135 176.508 176.300 0.121 0.000 1.225 4173 M CA -0.831 54.537 55.300 0.114 0.000 1.137 4173 M CB -0.401 32.300 32.600 0.167 0.000 1.576 4173 M HN -0.190 nan 8.290 nan 0.000 0.461 4174 D N 3.689 124.109 120.400 0.033 0.000 2.393 4174 D HA 0.148 4.788 4.640 0.000 0.000 0.232 4174 D C 0.267 176.543 176.300 -0.039 0.000 1.192 4174 D CA -0.262 53.682 54.000 -0.092 0.000 0.882 4174 D CB 0.014 40.764 40.800 -0.083 0.000 1.038 4174 D HN 0.434 nan 8.370 nan 0.000 0.499 4175 F N 1.455 121.407 119.950 0.003 0.000 2.727 4175 F HA 0.362 4.889 4.527 0.000 0.000 0.302 4175 F C 1.143 176.952 175.800 0.014 0.000 1.097 4175 F CA -0.729 57.278 58.000 0.012 0.000 1.330 4175 F CB -0.055 38.956 39.000 0.018 0.000 1.084 4175 F HN 0.052 nan 8.300 nan 0.000 0.578 4176 K N 1.238 121.491 120.400 -0.245 0.000 3.129 4176 K HA -0.120 4.200 4.320 0.000 0.000 0.273 4176 K C 0.706 177.287 176.600 -0.031 0.000 1.123 4176 K CA 0.742 56.958 56.287 -0.118 0.000 0.800 4176 K CB -1.844 30.643 32.500 -0.021 0.000 1.238 4176 K HN 1.095 nan 8.250 nan 0.000 0.492 4177 G N -1.837 106.941 108.800 -0.038 0.000 2.631 4177 G HA2 -0.079 3.881 3.960 0.000 0.000 0.504 4177 G HA3 -0.079 3.881 3.960 0.000 0.000 0.504 4177 G C -0.367 174.707 174.900 0.290 0.000 1.306 4177 G CA -0.253 44.928 45.100 0.134 0.000 0.897 4177 G HN 0.889 nan 8.290 nan 0.000 0.520 4178 V N -2.536 117.515 119.914 0.228 0.000 3.141 4178 V HA 0.896 5.016 4.120 0.000 0.000 0.312 4178 V C 0.270 176.404 176.094 0.067 0.000 1.157 4178 V CA -1.377 61.011 62.300 0.146 0.000 1.041 4178 V CB 2.077 33.971 31.823 0.118 0.000 1.071 4178 V HN 1.099 nan 8.190 nan 0.000 0.441 4179 I N 1.466 122.031 120.570 -0.008 0.000 2.389 4179 I HA 0.521 4.691 4.170 0.000 0.000 0.288 4179 I C -0.839 175.197 176.117 -0.136 0.000 0.999 4179 I CA -0.872 60.397 61.300 -0.052 0.000 1.129 4179 I CB 2.017 39.995 38.000 -0.037 0.000 1.288 4179 I HN 0.431 nan 8.210 nan 0.000 0.444 4180 V N 6.751 126.528 119.914 -0.229 0.000 2.394 4180 V HA 0.401 4.521 4.120 0.000 0.000 0.282 4180 V C 0.016 176.003 176.094 -0.178 0.000 1.031 4180 V CA -0.650 61.463 62.300 -0.311 0.000 0.881 4180 V CB 1.429 32.852 31.823 -0.666 0.000 0.982 4180 V HN 0.651 nan 8.190 nan 0.000 0.451 4181 K N 4.609 124.934 120.400 -0.125 0.000 2.259 4181 K HA 0.762 5.082 4.320 0.000 0.000 0.249 4181 K C -1.227 175.343 176.600 -0.050 0.000 0.942 4181 K CA -0.657 55.588 56.287 -0.071 0.000 0.816 4181 K CB 2.537 35.007 32.500 -0.049 0.000 1.155 4181 K HN 0.528 nan 8.250 nan 0.000 0.428 4182 I N 1.800 122.354 120.570 -0.026 0.000 2.545 4182 I HA 0.364 4.534 4.170 0.000 0.000 0.292 4182 I C -0.868 175.258 176.117 0.015 0.000 1.040 4182 I CA -1.292 60.006 61.300 -0.003 0.000 1.068 4182 I CB 2.115 40.114 38.000 -0.002 0.000 1.251 4182 I HN 0.158 nan 8.210 nan 0.000 0.424 4183 V N 4.887 124.828 119.914 0.044 0.000 2.407 4183 V HA 0.442 4.562 4.120 0.000 0.000 0.291 4183 V C -0.738 175.410 176.094 0.089 0.000 1.018 4183 V CA -0.380 61.964 62.300 0.073 0.000 0.842 4183 V CB 1.454 33.342 31.823 0.108 0.000 0.996 4183 V HN 0.893 nan 8.190 nan 0.000 0.426 4184 D N 3.695 124.100 120.400 0.007 0.000 2.867 4184 D HA 0.262 4.902 4.640 0.000 0.000 0.308 4184 D C 0.942 176.915 176.300 -0.544 0.000 1.202 4184 D CA -0.659 53.207 54.000 -0.223 0.000 1.035 4184 D CB 0.892 41.586 40.800 -0.177 0.000 1.427 4184 D HN 0.338 nan 8.370 nan 0.000 0.570 4185 K N -0.495 119.276 120.400 -1.049 0.000 2.160 4185 K HA -0.163 4.157 4.320 0.000 0.000 0.206 4185 K C 0.213 176.699 176.600 -0.191 0.000 1.047 4185 K CA 1.572 57.369 56.287 -0.817 0.000 0.930 4185 K CB -0.372 31.783 32.500 -0.575 0.000 0.720 4185 K HN 0.222 nan 8.250 nan 0.000 0.450 4186 D N 0.904 121.239 120.400 -0.109 0.000 2.340 4186 D HA 0.122 4.762 4.640 0.000 0.000 0.220 4186 D C 1.107 177.422 176.300 0.026 0.000 1.039 4186 D CA 0.995 54.996 54.000 0.002 0.000 0.866 4186 D CB 0.757 41.538 40.800 -0.032 0.000 0.913 4186 D HN 0.538 nan 8.370 nan 0.000 0.523 4187 G N 0.842 109.684 108.800 0.069 0.000 2.418 4187 G HA2 -0.172 3.788 3.960 0.000 0.000 0.206 4187 G HA3 -0.172 3.788 3.960 0.000 0.000 0.206 4187 G C -0.908 173.978 174.900 -0.023 0.000 1.202 4187 G CA -0.729 44.344 45.100 -0.045 0.000 1.061 4187 G HN 0.148 nan 8.290 nan 0.000 0.563 4188 I N 2.341 122.878 120.570 -0.054 0.000 2.330 4188 I HA 0.458 4.628 4.170 0.000 0.000 0.286 4188 I C 0.767 176.868 176.117 -0.026 0.000 1.025 4188 I CA -0.593 60.692 61.300 -0.026 0.000 1.197 4188 I CB 1.139 39.123 38.000 -0.026 0.000 1.358 4188 I HN 0.677 nan 8.210 nan 0.000 0.467 4189 R N 5.242 125.731 120.500 -0.018 0.000 2.832 4189 R HA 0.641 4.981 4.340 0.000 0.000 0.271 4189 R C -0.922 175.367 176.300 -0.017 0.000 0.996 4189 R CA -0.947 55.143 56.100 -0.017 0.000 0.977 4189 R CB 1.830 32.123 30.300 -0.013 0.000 1.168 4189 R HN 0.523 nan 8.270 nan 0.000 0.482 4190 Q N 1.929 121.719 119.800 -0.015 0.000 2.325 4190 Q HA 0.288 4.628 4.340 0.000 0.000 0.270 4190 Q C -1.285 174.709 176.000 -0.010 0.000 1.020 4190 Q CA -0.908 54.882 55.803 -0.021 0.000 0.785 4190 Q CB 2.165 30.891 28.738 -0.020 0.000 1.259 4190 Q HN 0.576 nan 8.270 nan 0.000 0.452 4191 V N 4.722 124.626 119.914 -0.017 0.000 2.381 4191 V HA 0.043 4.163 4.120 0.000 0.000 0.257 4191 V C -0.065 176.054 176.094 0.041 0.000 1.057 4191 V CA -0.101 62.211 62.300 0.020 0.000 1.013 4191 V CB 0.186 32.028 31.823 0.031 0.000 1.069 4191 V HN 0.856 nan 8.190 nan 0.000 0.484 4192 D N 2.132 122.562 120.400 0.051 0.000 2.395 4192 D HA 0.034 4.674 4.640 0.000 0.000 0.226 4192 D C 0.205 176.555 176.300 0.083 0.000 1.146 4192 D CA -0.246 53.789 54.000 0.058 0.000 0.830 4192 D CB 0.075 40.896 40.800 0.035 0.000 0.958 4192 D HN 0.684 nan 8.370 nan 0.000 0.501 4193 D N -0.259 120.210 120.400 0.115 0.000 2.502 4193 D HA 0.095 4.735 4.640 0.000 0.000 0.301 4193 D C -0.497 175.914 176.300 0.184 0.000 1.202 4193 D CA -0.701 53.366 54.000 0.111 0.000 0.878 4193 D CB 0.040 40.883 40.800 0.071 0.000 1.062 4193 D HN 0.068 nan 8.370 nan 0.000 0.499 4194 F N 1.127 121.082 119.950 0.010 0.000 2.549 4194 F HA 0.126 4.653 4.527 0.000 0.000 0.275 4194 F C 1.446 177.253 175.800 0.013 0.000 0.990 4194 F CA 0.408 58.416 58.000 0.014 0.000 1.274 4194 F CB 0.496 39.508 39.000 0.021 0.000 1.064 4194 F HN -0.080 nan 8.300 nan 0.000 0.715 4195 Q N 0.990 120.823 119.800 0.055 0.000 2.362 4195 Q HA 0.358 4.698 4.340 0.000 0.000 0.210 4195 Q C 0.032 175.981 176.000 -0.085 0.000 0.924 4195 Q CA 0.691 56.475 55.803 -0.032 0.000 0.982 4195 Q CB -0.203 28.557 28.738 0.036 0.000 1.028 4195 Q HN 0.365 nan 8.270 nan 0.000 0.482 4196 A N -1.074 121.663 122.820 -0.138 0.000 2.360 4196 A HA 0.029 4.349 4.320 0.000 0.000 0.220 4196 A C -0.096 177.419 177.584 -0.115 0.000 2.743 4196 A CA -0.542 51.430 52.037 -0.107 0.000 1.679 4196 A CB -0.193 18.774 19.000 -0.055 0.000 0.422 4196 A HN 0.328 nan 8.150 nan 0.000 0.653 4197 Q N 0.000 119.687 119.800 -0.188 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 28.638 28.738 -0.167 0.000 1.108 4197 Q HN 0.000 nan 8.270 nan 0.000 0.481