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 1k3f_1_F DATA FIRST_RESID 5001 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL 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 5001 M HA 0.000 nan 4.480 nan 0.000 0.227 5001 M C 0.000 170.086 176.300 -10.356 0.000 1.140 5001 M CA 0.000 52.621 55.300 -4.465 0.000 0.988 5001 M CB 0.000 31.440 32.600 -1.934 0.000 1.302 5002 S N 0.785 104.849 115.700 -19.393 0.000 2.583 5002 S HA 0.475 4.945 4.470 0.001 0.000 0.203 5002 S C 0.697 172.782 174.600 -4.192 0.000 0.952 5002 S CA 1.067 53.643 58.200 -9.373 0.000 0.887 5002 S CB 0.197 60.899 63.200 -4.163 0.000 0.857 5002 S HN 0.828 nan 8.310 nan 0.000 0.611 5003 K N 0.828 119.757 120.400 -2.451 0.000 1.929 5003 K HA -0.180 4.141 4.320 0.001 0.000 0.545 5003 K C 0.128 176.409 176.600 -0.532 0.000 1.695 5003 K CA 1.197 57.078 56.287 -0.677 0.000 1.020 5003 K CB -2.287 30.249 32.500 0.060 0.000 1.614 5003 K HN 0.497 nan 8.250 nan 0.000 0.730 5004 S N 1.622 117.185 115.700 -0.229 0.000 2.565 5004 S HA 0.450 4.920 4.470 0.001 0.000 0.276 5004 S C 0.947 175.467 174.600 -0.134 0.000 1.326 5004 S CA 0.437 58.536 58.200 -0.168 0.000 1.045 5004 S CB 1.187 64.338 63.200 -0.081 0.000 0.918 5004 S HN 0.920 nan 8.310 nan 0.000 0.505 5005 D N -0.224 120.101 120.400 -0.126 0.000 3.324 5005 D HA -0.193 4.448 4.640 0.001 0.000 0.183 5005 D C -0.209 176.050 176.300 -0.068 0.000 1.646 5005 D CA 2.112 56.066 54.000 -0.076 0.000 2.139 5005 D CB -0.436 40.348 40.800 -0.027 0.000 1.346 5005 D HN 0.439 nan 8.370 nan 0.000 0.405 5006 V N -0.653 119.222 119.914 -0.065 0.000 2.946 5006 V HA 0.470 4.590 4.120 0.001 0.000 0.258 5006 V C -1.768 174.459 176.094 0.221 0.000 1.726 5006 V CA -0.435 61.877 62.300 0.021 0.000 0.940 5006 V CB 1.809 33.691 31.823 0.098 0.000 1.309 5006 V HN 0.432 nan 8.190 nan 0.000 0.458 5007 F N 4.893 124.886 119.950 0.071 0.000 2.753 5007 F HA 0.437 4.964 4.527 0.001 0.000 0.379 5007 F C -0.235 175.622 175.800 0.095 0.000 1.419 5007 F CA -0.669 57.381 58.000 0.084 0.000 1.113 5007 F CB 0.288 39.331 39.000 0.072 0.000 2.071 5007 F HN 0.703 nan 8.300 nan 0.000 0.563 5008 H N 5.187 124.557 119.070 0.500 0.000 3.680 5008 H HA 0.267 4.823 4.556 0.001 0.000 0.204 5008 H C 0.446 175.956 175.328 0.303 0.000 1.738 5008 H CA 0.563 56.833 56.048 0.370 0.000 1.409 5008 H CB -0.371 29.533 29.762 0.236 0.000 1.730 5008 H HN 0.778 nan 8.280 nan 0.000 0.684 5009 L N 0.904 122.318 121.223 0.319 0.000 3.592 5009 L HA -0.305 4.036 4.340 0.001 0.000 0.633 5009 L C 0.854 177.950 176.870 0.377 0.000 1.071 5009 L CA 0.846 55.872 54.840 0.310 0.000 1.090 5009 L CB -1.440 40.829 42.059 0.350 0.000 1.328 5009 L HN 0.692 nan 8.230 nan 0.000 0.786 5010 G N 1.566 110.514 108.800 0.246 0.000 2.791 5010 G HA2 0.812 4.772 3.960 0.001 0.000 0.158 5010 G HA3 0.812 4.772 3.960 0.001 0.000 0.158 5010 G C -0.707 174.211 174.900 0.030 0.000 1.193 5010 G CA -0.169 45.022 45.100 0.151 0.000 1.032 5010 G HN 0.514 nan 8.290 nan 0.000 0.557 5011 L N -2.500 118.733 121.223 0.017 0.000 2.542 5011 L HA 0.953 5.294 4.340 0.001 0.000 0.239 5011 L C 0.158 177.030 176.870 0.004 0.000 1.256 5011 L CA -0.463 54.355 54.840 -0.037 0.000 1.282 5011 L CB 1.139 43.164 42.059 -0.056 0.000 1.667 5011 L HN 0.782 nan 8.230 nan 0.000 0.484 5012 T N -3.704 110.844 114.554 -0.010 0.000 2.949 5012 T HA 0.392 4.743 4.350 0.001 0.000 0.287 5012 T C 0.440 175.146 174.700 0.010 0.000 1.034 5012 T CA -0.480 61.627 62.100 0.012 0.000 1.018 5012 T CB 1.937 70.808 68.868 0.005 0.000 1.135 5012 T HN 0.643 nan 8.240 nan 0.000 0.532 5013 K N 0.334 120.746 120.400 0.019 0.000 2.360 5013 K HA -0.002 4.318 4.320 0.001 0.000 0.201 5013 K C 1.391 177.993 176.600 0.003 0.000 1.046 5013 K CA 1.418 57.714 56.287 0.015 0.000 0.945 5013 K CB -0.325 32.188 32.500 0.021 0.000 0.750 5013 K HN 0.602 nan 8.250 nan 0.000 0.464 5014 N N 0.125 118.823 118.700 -0.002 0.000 2.368 5014 N HA -0.046 4.695 4.740 0.001 0.000 0.178 5014 N C 0.650 176.147 175.510 -0.021 0.000 1.021 5014 N CA 0.972 54.015 53.050 -0.010 0.000 0.875 5014 N CB -0.000 38.481 38.487 -0.009 0.000 1.020 5014 N HN 0.134 nan 8.380 nan 0.000 0.433 5015 D N 0.703 121.086 120.400 -0.029 0.000 2.271 5015 D HA -0.115 4.526 4.640 0.001 0.000 0.207 5015 D C 1.597 177.874 176.300 -0.039 0.000 0.983 5015 D CA 0.752 54.725 54.000 -0.044 0.000 0.878 5015 D CB -0.107 40.659 40.800 -0.057 0.000 0.920 5015 D HN 0.338 nan 8.370 nan 0.000 0.479 5016 L N -0.452 120.754 121.223 -0.027 0.000 2.209 5016 L HA -0.047 4.294 4.340 0.001 0.000 0.207 5016 L C 1.679 178.534 176.870 -0.024 0.000 1.094 5016 L CA 0.291 55.116 54.840 -0.025 0.000 0.790 5016 L CB -0.280 41.767 42.059 -0.021 0.000 0.932 5016 L HN -0.074 nan 8.230 nan 0.000 0.447 5017 Q N -0.803 118.984 119.800 -0.021 0.000 1.920 5017 Q HA -0.362 3.979 4.340 0.001 0.000 0.239 5017 Q C 1.701 177.691 176.000 -0.017 0.000 2.739 5017 Q CA 1.862 57.654 55.803 -0.019 0.000 0.504 5017 Q CB -1.926 26.800 28.738 -0.021 0.000 0.891 5017 Q HN 0.570 nan 8.270 nan 0.000 0.524 5018 G N 0.420 109.208 108.800 -0.020 0.000 2.408 5018 G HA2 0.249 4.210 3.960 0.001 0.000 0.215 5018 G HA3 0.249 4.210 3.960 0.001 0.000 0.215 5018 G C 0.716 175.599 174.900 -0.028 0.000 1.156 5018 G CA 1.965 47.052 45.100 -0.022 0.000 0.793 5018 G HN 1.270 nan 8.290 nan 0.000 0.535 5019 A N -1.519 121.280 122.820 -0.035 0.000 5.821 5019 A HA -0.126 4.194 4.320 0.001 0.000 0.282 5019 A C 1.583 179.127 177.584 -0.067 0.000 2.032 5019 A CA 2.416 54.423 52.037 -0.050 0.000 0.715 5019 A CB -1.634 17.343 19.000 -0.038 0.000 1.178 5019 A HN 1.591 nan 8.150 nan 0.000 0.370 5020 T N -2.896 111.607 114.554 -0.085 0.000 13.570 5020 T HA -0.247 4.103 4.350 0.001 0.000 0.417 5020 T C 0.268 174.871 174.700 -0.162 0.000 1.455 5020 T CA 2.105 64.147 62.100 -0.098 0.000 2.372 5020 T CB -1.226 67.605 68.868 -0.061 0.000 2.770 5020 T HN 2.190 nan 8.240 nan 0.000 0.499 5021 L N 1.603 122.738 121.223 -0.147 0.000 2.322 5021 L HA 0.735 5.075 4.340 0.001 0.000 0.281 5021 L C -0.689 176.059 176.870 -0.202 0.000 1.014 5021 L CA -0.066 54.665 54.840 -0.181 0.000 0.815 5021 L CB 1.428 43.421 42.059 -0.110 0.000 1.247 5021 L HN 0.632 nan 8.230 nan 0.000 0.421 5022 A N 5.885 128.526 122.820 -0.297 0.000 2.422 5022 A HA 0.727 5.047 4.320 0.001 0.000 0.302 5022 A C -1.091 176.407 177.584 -0.144 0.000 1.041 5022 A CA -0.527 51.365 52.037 -0.243 0.000 0.708 5022 A CB 1.115 19.878 19.000 -0.395 0.000 1.257 5022 A HN 0.655 nan 8.150 nan 0.000 0.414 5023 I N 2.840 123.381 120.570 -0.048 0.000 2.312 5023 I HA 0.359 4.530 4.170 0.001 0.000 0.290 5023 I C -0.100 176.044 176.117 0.045 0.000 1.008 5023 I CA -0.821 60.479 61.300 0.001 0.000 1.226 5023 I CB 1.699 39.698 38.000 -0.003 0.000 1.371 5023 I HN 0.448 nan 8.210 nan 0.000 0.468 5024 V N 5.902 125.867 119.914 0.085 0.000 2.240 5024 V HA 0.536 4.657 4.120 0.001 0.000 0.265 5024 V C -2.502 173.639 176.094 0.078 0.000 1.073 5024 V CA -1.672 60.695 62.300 0.111 0.000 0.857 5024 V CB 0.160 32.096 31.823 0.188 0.000 1.114 5024 V HN 0.478 nan 8.190 nan 0.000 0.469 5025 P HA 0.420 nan 4.420 nan 0.000 0.283 5025 P C 0.811 178.141 177.300 0.050 0.000 1.278 5025 P CA 0.066 63.190 63.100 0.039 0.000 0.834 5025 P CB 2.273 33.982 31.700 0.014 0.000 1.150 5026 G N 0.801 109.624 108.800 0.038 0.000 2.662 5026 G HA2 -0.055 3.906 3.960 0.001 0.000 0.215 5026 G HA3 -0.055 3.906 3.960 0.001 0.000 0.215 5026 G C 0.079 175.002 174.900 0.039 0.000 1.310 5026 G CA 0.200 45.326 45.100 0.043 0.000 0.849 5026 G HN 0.678 nan 8.290 nan 0.000 0.568 5027 D N 1.202 121.615 120.400 0.022 0.000 2.423 5027 D HA 0.099 4.740 4.640 0.001 0.000 0.238 5027 D C -2.041 174.260 176.300 0.003 0.000 1.142 5027 D CA -1.130 52.877 54.000 0.011 0.000 0.884 5027 D CB 1.092 41.894 40.800 0.004 0.000 1.199 5027 D HN 0.027 nan 8.370 nan 0.000 0.438 5028 P HA -0.085 nan 4.420 nan 0.000 0.225 5028 P C 0.959 178.231 177.300 -0.046 0.000 1.156 5028 P CA 0.642 63.742 63.100 0.001 0.000 0.787 5028 P CB 0.268 31.980 31.700 0.020 0.000 0.802 5029 D N -0.196 120.175 120.400 -0.048 0.000 2.081 5029 D HA -0.166 4.474 4.640 0.001 0.000 0.194 5029 D C 1.988 178.212 176.300 -0.127 0.000 0.986 5029 D CA 1.152 55.104 54.000 -0.079 0.000 0.837 5029 D CB -0.407 40.361 40.800 -0.054 0.000 0.985 5029 D HN -0.158 nan 8.370 nan 0.000 0.448 5030 R N -0.117 120.327 120.500 -0.093 0.000 2.208 5030 R HA -0.226 4.114 4.340 0.001 0.000 0.262 5030 R C 2.296 178.506 176.300 -0.150 0.000 1.166 5030 R CA 1.735 57.776 56.100 -0.098 0.000 0.987 5030 R CB -0.357 29.911 30.300 -0.053 0.000 0.887 5030 R HN 0.144 nan 8.270 nan 0.000 0.459 5031 V N 0.287 120.098 119.914 -0.171 0.000 2.220 5031 V HA -0.293 3.827 4.120 0.001 0.000 0.246 5031 V C 2.263 178.056 176.094 -0.502 0.000 1.049 5031 V CA 2.326 64.477 62.300 -0.249 0.000 1.003 5031 V CB -0.724 30.985 31.823 -0.191 0.000 0.634 5031 V HN 0.496 nan 8.190 nan 0.000 0.444 5032 E N 0.214 119.996 120.200 -0.696 0.000 2.130 5032 E HA -0.304 4.047 4.350 0.001 0.000 0.196 5032 E C 2.162 178.429 176.600 -0.554 0.000 0.998 5032 E CA 1.723 57.544 56.400 -0.964 0.000 0.806 5032 E CB -0.085 29.237 29.700 -0.630 0.000 0.738 5032 E HN 0.596 nan 8.360 nan 0.000 0.459 5033 K N -0.309 119.894 120.400 -0.329 0.000 2.288 5033 K HA -0.025 4.295 4.320 0.001 0.000 0.201 5033 K C 1.982 178.481 176.600 -0.168 0.000 1.048 5033 K CA 0.803 56.967 56.287 -0.205 0.000 0.956 5033 K CB 0.131 32.546 32.500 -0.142 0.000 0.746 5033 K HN 0.226 nan 8.250 nan 0.000 0.461 5034 I N 0.277 120.738 120.570 -0.181 0.000 2.494 5034 I HA -0.116 4.054 4.170 0.001 0.000 0.250 5034 I C 2.232 178.292 176.117 -0.096 0.000 1.112 5034 I CA 0.567 61.798 61.300 -0.113 0.000 1.438 5034 I CB -0.051 37.897 38.000 -0.086 0.000 1.111 5034 I HN 0.051 nan 8.210 nan 0.000 0.431 5035 A N 0.658 123.395 122.820 -0.140 0.000 2.067 5035 A HA -0.027 4.293 4.320 0.001 0.000 0.219 5035 A C 2.433 180.014 177.584 -0.006 0.000 1.158 5035 A CA 1.371 53.393 52.037 -0.024 0.000 0.661 5035 A CB -0.639 18.424 19.000 0.104 0.000 0.801 5035 A HN 0.397 nan 8.150 nan 0.000 0.452 5036 A N -0.043 122.726 122.820 -0.085 0.000 2.070 5036 A HA 0.067 4.388 4.320 0.001 0.000 0.220 5036 A C 1.396 178.972 177.584 -0.013 0.000 1.159 5036 A CA 1.205 53.219 52.037 -0.038 0.000 0.656 5036 A CB -0.587 18.365 19.000 -0.080 0.000 0.800 5036 A HN 0.593 nan 8.150 nan 0.000 0.453 5037 L N -1.346 119.864 121.223 -0.021 0.000 2.888 5037 L HA 0.502 4.842 4.340 0.001 0.000 0.237 5037 L C 0.040 176.912 176.870 0.003 0.000 1.288 5037 L CA 0.177 55.011 54.840 -0.011 0.000 1.110 5037 L CB -0.717 41.331 42.059 -0.019 0.000 1.441 5037 L HN 0.225 nan 8.230 nan 0.000 0.474 5038 M N -0.258 119.352 119.600 0.018 0.000 2.773 5038 M HA 0.326 4.806 4.480 0.001 0.000 0.270 5038 M C -1.675 174.651 176.300 0.043 0.000 1.238 5038 M CA -0.770 54.547 55.300 0.028 0.000 0.832 5038 M CB 2.877 35.496 32.600 0.032 0.000 1.672 5038 M HN 0.179 nan 8.290 nan 0.000 0.480 5039 D N 0.542 120.964 120.400 0.037 0.000 2.326 5039 D HA 0.385 5.025 4.640 0.001 0.000 0.251 5039 D C -0.612 175.713 176.300 0.042 0.000 1.023 5039 D CA -0.246 53.776 54.000 0.038 0.000 0.966 5039 D CB 1.495 42.308 40.800 0.023 0.000 1.156 5039 D HN 0.653 nan 8.370 nan 0.000 0.494 5040 K N -1.552 118.870 120.400 0.037 0.000 3.160 5040 K HA -0.130 4.191 4.320 0.001 0.000 0.280 5040 K C -2.213 174.408 176.600 0.034 0.000 1.154 5040 K CA 0.263 56.564 56.287 0.024 0.000 0.822 5040 K CB -1.875 30.630 32.500 0.008 0.000 1.239 5040 K HN 0.439 nan 8.250 nan 0.000 0.489 5041 P HA 0.020 nan 4.420 nan 0.000 0.259 5041 P C -0.342 176.938 177.300 -0.033 0.000 1.211 5041 P CA 0.127 63.336 63.100 0.182 0.000 0.810 5041 P CB 0.758 32.707 31.700 0.415 0.000 0.815 5042 V N 4.514 124.314 119.914 -0.192 0.000 2.732 5042 V HA 0.415 4.536 4.120 0.001 0.000 0.310 5042 V C 0.411 176.009 176.094 -0.827 0.000 1.053 5042 V CA -0.689 61.371 62.300 -0.400 0.000 0.957 5042 V CB 2.156 33.837 31.823 -0.236 0.000 1.018 5042 V HN 0.321 nan 8.190 nan 0.000 0.452 5043 K N 2.321 122.127 120.400 -0.990 0.000 2.123 5043 K HA 0.602 4.922 4.320 0.001 0.000 0.259 5043 K C -0.155 176.101 176.600 -0.573 0.000 0.960 5043 K CA -0.315 55.225 56.287 -1.244 0.000 0.872 5043 K CB 1.634 33.578 32.500 -0.927 0.000 1.079 5043 K HN 0.594 nan 8.250 nan 0.000 0.440 5044 L N 0.547 121.528 121.223 -0.404 0.000 2.738 5044 L HA 0.453 4.793 4.340 0.001 0.000 0.175 5044 L C 0.022 176.776 176.870 -0.193 0.000 1.125 5044 L CA -0.161 54.538 54.840 -0.234 0.000 0.857 5044 L CB 0.373 42.337 42.059 -0.157 0.000 1.300 5044 L HN 0.640 nan 8.230 nan 0.000 0.499 5045 A N -0.440 122.293 122.820 -0.144 0.000 2.511 5045 A HA 0.387 4.707 4.320 0.001 0.000 0.292 5045 A C -0.470 177.096 177.584 -0.030 0.000 1.045 5045 A CA -0.220 51.717 52.037 -0.167 0.000 0.870 5045 A CB 1.224 20.022 19.000 -0.337 0.000 1.361 5045 A HN -0.034 nan 8.150 nan 0.000 0.396 5046 S N 1.478 117.199 115.700 0.035 0.000 2.582 5046 S HA 0.147 4.617 4.470 0.001 0.000 0.249 5046 S C 0.293 174.987 174.600 0.156 0.000 1.072 5046 S CA -0.185 58.081 58.200 0.110 0.000 1.115 5046 S CB -0.912 62.350 63.200 0.104 0.000 0.790 5046 S HN 0.726 nan 8.310 nan 0.000 0.459 5047 H N 2.909 121.986 119.070 0.011 0.000 4.524 5047 H HA 0.158 4.714 4.556 0.001 0.000 0.196 5047 H C 0.990 176.310 175.328 -0.014 0.000 1.267 5047 H CA 0.240 56.275 56.048 -0.023 0.000 1.489 5047 H CB -0.466 29.270 29.762 -0.043 0.000 1.733 5047 H HN 0.664 nan 8.280 nan 0.000 0.815 5048 R N 1.800 122.306 120.500 0.009 0.000 1.324 5048 R HA -0.245 4.095 4.340 0.001 0.000 0.410 5048 R C 0.621 176.744 176.300 -0.294 0.000 1.331 5048 R CA 0.973 57.006 56.100 -0.112 0.000 1.209 5048 R CB -2.576 27.652 30.300 -0.120 0.000 3.484 5048 R HN 0.953 nan 8.270 nan 0.000 0.489 5049 E N -0.840 119.163 120.200 -0.328 0.000 4.973 5049 E HA -0.287 4.063 4.350 0.001 0.000 0.177 5049 E C -0.082 176.261 176.600 -0.429 0.000 1.362 5049 E CA 3.002 59.097 56.400 -0.508 0.000 2.199 5049 E CB -0.943 28.251 29.700 -0.844 0.000 1.907 5049 E HN 1.207 nan 8.360 nan 0.000 0.329 5050 F N 0.934 120.938 119.950 0.090 0.000 2.350 5050 F HA 0.384 4.911 4.527 0.000 0.000 0.365 5050 F C 0.061 175.920 175.800 0.099 0.000 1.122 5050 F CA -0.559 57.496 58.000 0.093 0.000 1.139 5050 F CB 1.518 40.580 39.000 0.102 0.000 1.220 5050 F HN -0.286 nan 8.300 nan 0.000 0.499 5051 T N 2.309 116.998 114.554 0.225 0.000 2.753 5051 T HA 0.274 4.624 4.350 0.001 0.000 0.297 5051 T C 0.008 174.852 174.700 0.240 0.000 0.981 5051 T CA -0.534 61.688 62.100 0.204 0.000 0.956 5051 T CB 0.597 69.568 68.868 0.172 0.000 0.936 5051 T HN 0.481 nan 8.240 nan 0.000 0.463 5052 T N 3.969 118.651 114.554 0.214 0.000 2.744 5052 T HA 0.371 4.722 4.350 0.001 0.000 0.291 5052 T C -0.647 174.185 174.700 0.220 0.000 0.957 5052 T CA -0.604 61.613 62.100 0.196 0.000 1.002 5052 T CB 0.507 69.437 68.868 0.103 0.000 0.919 5052 T HN 0.445 nan 8.240 nan 0.000 0.468 5053 W N 2.397 123.699 121.300 0.004 0.000 2.627 5053 W HA 0.635 5.295 4.660 0.001 0.000 0.339 5053 W C 0.327 176.838 176.519 -0.014 0.000 1.058 5053 W CA -1.126 56.215 57.345 -0.007 0.000 1.223 5053 W CB 1.232 30.690 29.460 -0.004 0.000 1.389 5053 W HN 0.439 nan 8.180 nan 0.000 0.541 5054 R N 1.960 122.509 120.500 0.081 0.000 2.686 5054 R HA 0.866 5.206 4.340 0.001 0.000 0.286 5054 R C -0.838 175.503 176.300 0.067 0.000 0.969 5054 R CA -0.299 55.829 56.100 0.047 0.000 0.898 5054 R CB 1.715 31.999 30.300 -0.027 0.000 1.183 5054 R HN 0.644 nan 8.270 nan 0.000 0.456 5055 A N 2.561 125.424 122.820 0.072 0.000 3.613 5055 A HA 0.620 4.940 4.320 0.001 0.000 0.276 5055 A C -1.639 175.965 177.584 0.034 0.000 1.115 5055 A CA -0.683 51.398 52.037 0.072 0.000 0.652 5055 A CB 1.481 20.554 19.000 0.121 0.000 1.498 5055 A HN 0.673 nan 8.150 nan 0.000 0.710 5056 E N -0.534 119.684 120.200 0.030 0.000 2.321 5056 E HA 0.465 4.815 4.350 0.001 0.000 0.281 5056 E C -2.135 174.473 176.600 0.013 0.000 0.910 5056 E CA -0.661 55.747 56.400 0.013 0.000 0.770 5056 E CB 2.257 31.961 29.700 0.006 0.000 1.225 5056 E HN 0.402 nan 8.360 nan 0.000 0.417 5057 L N 2.350 123.575 121.223 0.004 0.000 2.341 5057 L HA 0.375 4.715 4.340 0.001 0.000 0.278 5057 L C -0.271 176.598 176.870 -0.002 0.000 1.005 5057 L CA 0.212 55.053 54.840 0.002 0.000 0.818 5057 L CB 0.890 42.947 42.059 -0.003 0.000 1.259 5057 L HN 0.496 nan 8.230 nan 0.000 0.418 5058 D N 3.861 124.260 120.400 -0.001 0.000 3.044 5058 D HA -0.198 4.442 4.640 0.001 0.000 0.223 5058 D C 0.956 177.254 176.300 -0.003 0.000 1.191 5058 D CA 1.912 55.910 54.000 -0.003 0.000 0.881 5058 D CB -1.164 39.633 40.800 -0.005 0.000 1.115 5058 D HN 1.271 nan 8.370 nan 0.000 0.408 5059 G N -1.303 107.496 108.800 -0.002 0.000 2.135 5059 G HA2 -0.249 3.711 3.960 0.001 0.000 0.183 5059 G HA3 -0.249 3.711 3.960 0.001 0.000 0.183 5059 G C 0.087 174.984 174.900 -0.006 0.000 1.004 5059 G CA 0.132 45.230 45.100 -0.003 0.000 0.677 5059 G HN 0.445 nan 8.290 nan 0.000 0.512 5060 K N -0.222 120.174 120.400 -0.007 0.000 2.512 5060 K HA 0.516 4.837 4.320 0.001 0.000 0.263 5060 K C -2.982 173.612 176.600 -0.010 0.000 0.966 5060 K CA -2.295 53.986 56.287 -0.010 0.000 0.851 5060 K CB 2.924 35.416 32.500 -0.013 0.000 1.395 5060 K HN -0.102 nan 8.250 nan 0.000 0.440 5061 P HA 0.077 nan 4.420 nan 0.000 0.267 5061 P C -1.135 176.154 177.300 -0.019 0.000 1.209 5061 P CA -0.205 62.886 63.100 -0.015 0.000 0.763 5061 P CB 0.669 32.357 31.700 -0.019 0.000 0.816 5062 V N 5.618 125.526 119.914 -0.009 0.000 2.876 5062 V HA 0.524 4.644 4.120 0.001 0.000 0.312 5062 V C -0.451 175.646 176.094 0.005 0.000 1.085 5062 V CA -0.621 61.672 62.300 -0.012 0.000 0.945 5062 V CB 2.218 34.038 31.823 -0.006 0.000 1.017 5062 V HN 0.268 nan 8.190 nan 0.000 0.428 5063 I N 4.070 124.635 120.570 -0.008 0.000 2.619 5063 I HA 0.582 4.753 4.170 0.001 0.000 0.292 5063 I C -0.548 175.584 176.117 0.026 0.000 1.100 5063 I CA -0.475 60.836 61.300 0.019 0.000 1.043 5063 I CB 2.198 40.192 38.000 -0.009 0.000 1.239 5063 I HN 0.250 nan 8.210 nan 0.000 0.420 5064 V N 4.069 124.033 119.914 0.085 0.000 2.581 5064 V HA 0.685 4.805 4.120 0.001 0.000 0.303 5064 V C -0.580 175.583 176.094 0.115 0.000 1.041 5064 V CA -0.549 61.799 62.300 0.080 0.000 0.907 5064 V CB 1.767 33.632 31.823 0.071 0.000 0.994 5064 V HN 0.940 nan 8.190 nan 0.000 0.442 5065 C N 3.521 122.884 119.300 0.105 0.000 3.082 5065 C HA 0.713 5.173 4.460 0.001 0.000 0.324 5065 C C 0.068 175.144 174.990 0.143 0.000 1.210 5065 C CA -0.289 58.815 59.018 0.142 0.000 1.366 5065 C CB 1.529 29.354 27.740 0.141 0.000 1.756 5065 C HN 1.081 nan 8.230 nan 0.000 0.485 5066 S N 2.544 118.351 115.700 0.178 0.000 2.525 5066 S HA 0.459 4.929 4.470 0.001 0.000 0.278 5066 S C 0.839 175.599 174.600 0.266 0.000 1.234 5066 S CA 0.338 58.641 58.200 0.170 0.000 1.058 5066 S CB 1.461 64.743 63.200 0.138 0.000 0.983 5066 S HN 1.052 nan 8.310 nan 0.000 0.495 5067 T N 0.269 114.950 114.554 0.212 0.000 2.976 5067 T HA 0.523 4.873 4.350 0.001 0.000 0.257 5067 T C 1.275 176.182 174.700 0.346 0.000 1.051 5067 T CA 0.465 62.706 62.100 0.235 0.000 1.141 5067 T CB -0.866 68.073 68.868 0.118 0.000 0.881 5067 T HN 1.727 nan 8.240 nan 0.000 0.461 5068 G N 1.621 110.550 108.800 0.214 0.000 2.341 5068 G HA2 0.116 4.076 3.960 0.001 0.000 0.196 5068 G HA3 0.116 4.076 3.960 0.001 0.000 0.196 5068 G C -1.564 173.387 174.900 0.085 0.000 1.231 5068 G CA -0.464 44.721 45.100 0.142 0.000 1.155 5068 G HN 0.485 nan 8.290 nan 0.000 0.529 5069 I N 2.042 122.654 120.570 0.070 0.000 2.439 5069 I HA 0.626 4.796 4.170 0.001 0.000 0.283 5069 I C 0.926 177.067 176.117 0.039 0.000 1.023 5069 I CA 0.531 61.855 61.300 0.040 0.000 1.100 5069 I CB -0.191 37.828 38.000 0.032 0.000 1.238 5069 I HN 2.438 nan 8.210 nan 0.000 0.445 5070 G N 4.288 113.101 108.800 0.021 0.000 2.757 5070 G HA2 -0.084 3.877 3.960 0.001 0.000 0.638 5070 G HA3 -0.084 3.877 3.960 0.001 0.000 0.638 5070 G C 0.596 175.515 174.900 0.032 0.000 1.344 5070 G CA -0.292 44.821 45.100 0.022 0.000 0.855 5070 G HN 0.934 nan 8.290 nan 0.000 0.537 5071 G N -0.212 108.605 108.800 0.028 0.000 2.408 5071 G HA2 0.158 4.119 3.960 0.001 0.000 0.217 5071 G HA3 0.158 4.119 3.960 0.001 0.000 0.217 5071 G C 0.148 175.063 174.900 0.025 0.000 1.150 5071 G CA 2.093 47.208 45.100 0.025 0.000 0.776 5071 G HN 0.724 nan 8.290 nan 0.000 0.542 5072 P HA -0.060 nan 4.420 nan 0.000 0.216 5072 P C 2.323 179.656 177.300 0.056 0.000 1.153 5072 P CA 2.029 65.140 63.100 0.018 0.000 0.844 5072 P CB -0.112 31.596 31.700 0.015 0.000 0.787 5073 S N -1.519 114.243 115.700 0.103 0.000 2.371 5073 S HA -0.118 4.352 4.470 0.001 0.000 0.224 5073 S C 2.002 176.680 174.600 0.131 0.000 1.029 5073 S CA 1.692 60.014 58.200 0.205 0.000 0.978 5073 S CB -2.105 61.265 63.200 0.283 0.000 0.833 5073 S HN 0.057 nan 8.310 nan 0.000 0.466 5074 T N 3.066 117.664 114.554 0.074 0.000 2.685 5074 T HA -0.169 4.181 4.350 0.001 0.000 0.268 5074 T C 2.268 176.925 174.700 -0.072 0.000 1.034 5074 T CA 2.067 64.171 62.100 0.007 0.000 1.149 5074 T CB -0.799 68.061 68.868 -0.013 0.000 0.860 5074 T HN 0.784 nan 8.240 nan 0.000 0.449 5075 S N 0.754 116.426 115.700 -0.046 0.000 2.428 5075 S HA 0.001 4.472 4.470 0.001 0.000 0.230 5075 S C 1.967 176.500 174.600 -0.111 0.000 1.014 5075 S CA 0.449 58.614 58.200 -0.057 0.000 0.957 5075 S CB -0.376 62.861 63.200 0.063 0.000 0.784 5075 S HN 0.359 nan 8.310 nan 0.000 0.499 5076 I N 2.068 122.543 120.570 -0.158 0.000 2.584 5076 I HA 0.153 4.323 4.170 0.001 0.000 0.255 5076 I C 2.903 178.731 176.117 -0.482 0.000 1.145 5076 I CA 0.830 61.937 61.300 -0.323 0.000 1.462 5076 I CB -1.734 36.037 38.000 -0.381 0.000 1.102 5076 I HN 0.426 nan 8.210 nan 0.000 0.433 5077 A N 0.909 123.431 122.820 -0.498 0.000 1.873 5077 A HA -0.115 4.205 4.320 0.001 0.000 0.215 5077 A C 2.425 179.876 177.584 -0.222 0.000 1.186 5077 A CA 1.536 53.291 52.037 -0.471 0.000 0.616 5077 A CB -0.863 17.985 19.000 -0.253 0.000 0.823 5077 A HN 0.216 nan 8.150 nan 0.000 0.442 5078 V N -0.050 119.715 119.914 -0.249 0.000 2.626 5078 V HA -0.168 3.952 4.120 0.001 0.000 0.252 5078 V C 2.484 178.449 176.094 -0.214 0.000 1.067 5078 V CA 2.224 64.302 62.300 -0.370 0.000 1.081 5078 V CB -0.563 30.890 31.823 -0.617 0.000 0.686 5078 V HN 0.645 nan 8.190 nan 0.000 0.468 5079 E N 0.346 120.449 120.200 -0.162 0.000 2.033 5079 E HA -0.138 4.212 4.350 0.001 0.000 0.189 5079 E C 2.299 178.877 176.600 -0.036 0.000 0.979 5079 E CA 0.939 57.289 56.400 -0.083 0.000 0.802 5079 E CB -0.237 29.427 29.700 -0.060 0.000 0.763 5079 E HN 0.374 nan 8.360 nan 0.000 0.449 5080 E N 0.209 120.370 120.200 -0.065 0.000 2.153 5080 E HA -0.146 4.204 4.350 0.001 0.000 0.194 5080 E C 2.161 178.781 176.600 0.032 0.000 0.988 5080 E CA 0.613 57.006 56.400 -0.012 0.000 0.811 5080 E CB -0.124 29.559 29.700 -0.029 0.000 0.746 5080 E HN 0.319 nan 8.360 nan 0.000 0.466 5081 L N -0.102 121.157 121.223 0.060 0.000 2.023 5081 L HA -0.143 4.197 4.340 0.001 0.000 0.205 5081 L C 2.575 179.540 176.870 0.157 0.000 1.073 5081 L CA 1.079 55.999 54.840 0.133 0.000 0.745 5081 L CB -0.546 41.671 42.059 0.264 0.000 0.900 5081 L HN 0.066 nan 8.230 nan 0.000 0.435 5082 A N -0.428 122.527 122.820 0.225 0.000 1.917 5082 A HA -0.304 4.017 4.320 0.001 0.000 0.219 5082 A C 2.146 179.783 177.584 0.088 0.000 1.182 5082 A CA 1.880 54.024 52.037 0.178 0.000 0.633 5082 A CB -0.601 18.471 19.000 0.119 0.000 0.819 5082 A HN 0.533 nan 8.150 nan 0.000 0.448 5083 Q N -0.742 119.097 119.800 0.066 0.000 2.181 5083 Q HA -0.062 4.279 4.340 0.001 0.000 0.205 5083 Q C 1.593 177.621 176.000 0.047 0.000 0.980 5083 Q CA 1.225 57.059 55.803 0.050 0.000 0.862 5083 Q CB -0.270 28.497 28.738 0.049 0.000 0.905 5083 Q HN 0.693 nan 8.270 nan 0.000 0.429 5084 L N -0.952 120.300 121.223 0.047 0.000 2.591 5084 L HA 0.140 4.480 4.340 0.001 0.000 0.228 5084 L C 0.988 177.870 176.870 0.020 0.000 1.133 5084 L CA 0.424 55.283 54.840 0.033 0.000 0.880 5084 L CB 0.144 42.220 42.059 0.029 0.000 1.033 5084 L HN 0.417 nan 8.230 nan 0.000 0.450 5085 G N 0.283 109.099 108.800 0.026 0.000 2.163 5085 G HA2 -0.204 3.756 3.960 0.001 0.000 0.213 5085 G HA3 -0.204 3.756 3.960 0.001 0.000 0.213 5085 G C 0.196 175.089 174.900 -0.012 0.000 0.991 5085 G CA -0.636 44.471 45.100 0.011 0.000 0.653 5085 G HN 0.191 nan 8.290 nan 0.000 0.518 5086 I N 0.931 121.488 120.570 -0.022 0.000 2.396 5086 I HA 0.447 4.618 4.170 0.001 0.000 0.289 5086 I C 1.675 177.751 176.117 -0.069 0.000 1.056 5086 I CA 0.453 61.668 61.300 -0.142 0.000 1.365 5086 I CB 0.960 38.754 38.000 -0.344 0.000 1.407 5086 I HN 0.321 nan 8.210 nan 0.000 0.509 5087 R N 4.433 124.875 120.500 -0.096 0.000 2.103 5087 R HA 0.148 4.488 4.340 0.001 0.000 0.212 5087 R C 0.992 177.301 176.300 0.015 0.000 1.107 5087 R CA 0.684 56.788 56.100 0.007 0.000 1.025 5087 R CB -0.601 29.698 30.300 -0.002 0.000 0.929 5087 R HN 0.621 nan 8.270 nan 0.000 0.456 5088 T N 0.663 115.142 114.554 -0.125 0.000 2.882 5088 T HA 0.671 5.022 4.350 0.001 0.000 0.287 5088 T C -1.186 173.350 174.700 -0.273 0.000 0.992 5088 T CA -0.012 62.037 62.100 -0.084 0.000 1.076 5088 T CB 0.747 69.570 68.868 -0.076 0.000 0.961 5088 T HN 0.214 nan 8.240 nan 0.000 0.490 5089 F N 1.837 121.775 119.950 -0.021 0.000 2.562 5089 F HA 0.525 5.053 4.527 0.001 0.000 0.319 5089 F C -0.403 175.385 175.800 -0.021 0.000 1.154 5089 F CA -0.886 57.101 58.000 -0.022 0.000 0.931 5089 F CB 1.277 40.258 39.000 -0.032 0.000 1.198 5089 F HN 0.244 nan 8.300 nan 0.000 0.444 5090 L N 3.308 124.596 121.223 0.109 0.000 2.330 5090 L HA 0.705 5.045 4.340 0.001 0.000 0.271 5090 L C -0.509 176.405 176.870 0.073 0.000 1.013 5090 L CA -1.001 53.878 54.840 0.065 0.000 0.816 5090 L CB 2.376 44.445 42.059 0.017 0.000 1.287 5090 L HN 0.555 nan 8.230 nan 0.000 0.435 5091 R N 2.541 123.070 120.500 0.048 0.000 2.513 5091 R HA 0.720 5.061 4.340 0.001 0.000 0.301 5091 R C -1.696 174.618 176.300 0.023 0.000 0.968 5091 R CA -0.368 55.756 56.100 0.040 0.000 0.872 5091 R CB 1.184 31.502 30.300 0.031 0.000 1.177 5091 R HN 0.553 nan 8.270 nan 0.000 0.444 5092 I N 3.389 123.972 120.570 0.021 0.000 2.406 5092 I HA 0.733 4.903 4.170 0.001 0.000 0.290 5092 I C 0.281 176.407 176.117 0.014 0.000 0.999 5092 I CA -0.765 60.543 61.300 0.013 0.000 1.124 5092 I CB 2.265 40.269 38.000 0.006 0.000 1.289 5092 I HN 0.801 nan 8.210 nan 0.000 0.441 5093 G N 2.937 111.746 108.800 0.015 0.000 2.788 5093 G HA2 0.811 4.772 3.960 0.001 0.000 0.293 5093 G HA3 0.811 4.772 3.960 0.001 0.000 0.293 5093 G C -1.270 173.645 174.900 0.026 0.000 1.392 5093 G CA -0.655 44.457 45.100 0.020 0.000 0.810 5093 G HN 0.549 nan 8.290 nan 0.000 0.508 5094 T N -1.595 112.982 114.554 0.037 0.000 2.861 5094 T HA 0.789 5.139 4.350 0.001 0.000 0.287 5094 T C -0.043 174.700 174.700 0.071 0.000 1.003 5094 T CA -0.327 61.803 62.100 0.049 0.000 0.977 5094 T CB 1.677 70.574 68.868 0.049 0.000 0.996 5094 T HN 1.114 nan 8.240 nan 0.000 0.448 5095 T N -0.852 113.750 114.554 0.082 0.000 2.669 5095 T HA 0.870 5.220 4.350 0.001 0.000 0.283 5095 T C -0.077 174.715 174.700 0.152 0.000 1.019 5095 T CA -0.929 61.237 62.100 0.109 0.000 1.039 5095 T CB 1.545 70.442 68.868 0.048 0.000 1.374 5095 T HN 1.043 nan 8.240 nan 0.000 0.523 5096 G N -0.519 108.393 108.800 0.188 0.000 2.590 5096 G HA2 0.683 4.644 3.960 0.001 0.000 0.310 5096 G HA3 0.683 4.644 3.960 0.001 0.000 0.310 5096 G C -0.693 174.285 174.900 0.130 0.000 1.347 5096 G CA -0.669 44.580 45.100 0.248 0.000 0.963 5096 G HN 0.998 nan 8.290 nan 0.000 0.494 5097 A N 1.757 124.635 122.820 0.098 0.000 2.303 5097 A HA 0.668 4.988 4.320 0.001 0.000 0.317 5097 A C 0.847 178.460 177.584 0.048 0.000 1.149 5097 A CA -0.760 51.291 52.037 0.023 0.000 0.822 5097 A CB 0.519 19.495 19.000 -0.039 0.000 1.131 5097 A HN 1.217 nan 8.150 nan 0.000 0.493 5098 I N -1.927 118.652 120.570 0.015 0.000 3.936 5098 I HA 0.299 4.470 4.170 0.001 0.000 0.330 5098 I C -0.273 175.837 176.117 -0.013 0.000 1.509 5098 I CA -0.265 61.065 61.300 0.049 0.000 1.126 5098 I CB 0.225 38.296 38.000 0.117 0.000 1.115 5098 I HN 0.264 nan 8.210 nan 0.000 0.424 5099 Q N 3.047 122.785 119.800 -0.103 0.000 2.307 5099 Q HA 0.414 4.755 4.340 0.001 0.000 0.262 5099 Q C -1.810 174.072 176.000 -0.195 0.000 0.961 5099 Q CA -2.706 52.973 55.803 -0.206 0.000 0.882 5099 Q CB 1.969 30.392 28.738 -0.525 0.000 1.264 5099 Q HN 0.050 nan 8.270 nan 0.000 0.446 5100 P HA -0.105 nan 4.420 nan 0.000 0.233 5100 P C 0.040 177.334 177.300 -0.010 0.000 1.167 5100 P CA 1.011 64.101 63.100 -0.016 0.000 0.770 5100 P CB 0.225 31.950 31.700 0.041 0.000 0.837 5101 H N -1.777 117.277 119.070 -0.027 0.000 2.524 5101 H HA 0.498 5.055 4.556 0.001 0.000 0.299 5101 H C 0.158 175.455 175.328 -0.052 0.000 1.074 5101 H CA -0.560 55.470 56.048 -0.030 0.000 1.115 5101 H CB -1.013 28.724 29.762 -0.042 0.000 1.522 5101 H HN 0.016 nan 8.280 nan 0.000 0.543 5102 I N 1.889 122.290 120.570 -0.282 0.000 2.641 5102 I HA 0.158 4.328 4.170 0.001 0.000 0.275 5102 I C -0.509 175.597 176.117 -0.019 0.000 1.129 5102 I CA -0.561 60.639 61.300 -0.167 0.000 1.094 5102 I CB 0.673 38.446 38.000 -0.379 0.000 1.232 5102 I HN 0.338 nan 8.210 nan 0.000 0.503 5103 N N 3.443 122.177 118.700 0.056 0.000 2.347 5103 N HA 0.277 5.017 4.740 0.001 0.000 0.253 5103 N C 0.269 175.818 175.510 0.066 0.000 1.274 5103 N CA -0.374 52.709 53.050 0.055 0.000 0.941 5103 N CB 1.545 40.068 38.487 0.060 0.000 1.200 5103 N HN 0.263 nan 8.380 nan 0.000 0.514 5104 V N -2.420 117.529 119.914 0.059 0.000 3.484 5104 V HA 0.290 4.411 4.120 0.001 0.000 0.304 5104 V C 1.526 177.659 176.094 0.065 0.000 1.116 5104 V CA 0.341 62.678 62.300 0.062 0.000 1.187 5104 V CB -0.227 31.629 31.823 0.055 0.000 1.062 5104 V HN 1.007 nan 8.190 nan 0.000 0.489 5105 G N 0.503 109.344 108.800 0.069 0.000 2.396 5105 G HA2 -0.254 3.706 3.960 0.001 0.000 0.242 5105 G HA3 -0.254 3.706 3.960 0.001 0.000 0.242 5105 G C 0.047 174.984 174.900 0.062 0.000 1.069 5105 G CA 0.414 45.559 45.100 0.075 0.000 0.633 5105 G HN 0.988 nan 8.290 nan 0.000 0.517 5106 D N 0.328 120.766 120.400 0.064 0.000 2.364 5106 D HA 0.436 5.077 4.640 0.001 0.000 0.236 5106 D C 0.660 176.992 176.300 0.052 0.000 1.221 5106 D CA 0.666 54.699 54.000 0.054 0.000 0.891 5106 D CB 1.147 42.044 40.800 0.163 0.000 1.190 5106 D HN 0.505 nan 8.370 nan 0.000 0.449 5107 V N 1.072 120.994 119.914 0.015 0.000 2.656 5107 V HA 0.435 4.556 4.120 0.001 0.000 0.307 5107 V C -0.187 175.937 176.094 0.050 0.000 1.051 5107 V CA -0.841 61.473 62.300 0.023 0.000 0.893 5107 V CB 1.707 33.522 31.823 -0.014 0.000 0.999 5107 V HN 0.271 nan 8.190 nan 0.000 0.426 5108 L N 4.391 125.652 121.223 0.062 0.000 2.349 5108 L HA 0.689 5.029 4.340 0.001 0.000 0.278 5108 L C -0.774 176.116 176.870 0.033 0.000 0.996 5108 L CA -0.751 54.135 54.840 0.076 0.000 0.825 5108 L CB 1.951 44.049 42.059 0.065 0.000 1.243 5108 L HN 0.362 nan 8.230 nan 0.000 0.412 5109 V N 1.394 121.324 119.914 0.027 0.000 2.547 5109 V HA 0.462 4.582 4.120 0.001 0.000 0.299 5109 V C 0.231 176.325 176.094 0.000 0.000 1.040 5109 V CA -0.413 61.890 62.300 0.004 0.000 0.913 5109 V CB 2.023 33.842 31.823 -0.006 0.000 0.992 5109 V HN 0.758 nan 8.190 nan 0.000 0.449 5110 T N 2.124 116.671 114.554 -0.012 0.000 2.758 5110 T HA 0.292 4.643 4.350 0.001 0.000 0.285 5110 T C 1.147 175.835 174.700 -0.021 0.000 0.981 5110 T CA 0.039 62.124 62.100 -0.024 0.000 0.965 5110 T CB 1.417 70.262 68.868 -0.040 0.000 0.927 5110 T HN 0.944 nan 8.240 nan 0.000 0.448 5111 T N 0.759 115.300 114.554 -0.021 0.000 2.814 5111 T HA 0.427 4.778 4.350 0.001 0.000 0.254 5111 T C 0.797 175.481 174.700 -0.026 0.000 1.037 5111 T CA 0.333 62.427 62.100 -0.010 0.000 1.143 5111 T CB 0.046 68.915 68.868 0.001 0.000 0.866 5111 T HN 0.789 nan 8.240 nan 0.000 0.431 5112 A N 0.292 123.080 122.820 -0.052 0.000 2.574 5112 A HA 0.698 5.018 4.320 0.001 0.000 0.297 5112 A C -0.678 176.842 177.584 -0.107 0.000 1.062 5112 A CA -0.816 51.179 52.037 -0.070 0.000 0.686 5112 A CB 1.797 20.753 19.000 -0.075 0.000 1.285 5112 A HN 0.300 nan 8.150 nan 0.000 0.403 5113 S N 0.066 115.700 115.700 -0.111 0.000 2.593 5113 S HA 0.607 5.077 4.470 0.001 0.000 0.297 5113 S C 0.100 174.582 174.600 -0.197 0.000 1.112 5113 S CA -0.334 57.770 58.200 -0.160 0.000 1.043 5113 S CB 1.628 64.755 63.200 -0.122 0.000 1.054 5113 S HN 1.737 nan 8.310 nan 0.000 0.516 5114 V N 1.456 121.180 119.914 -0.317 0.000 2.405 5114 V HA 0.402 4.522 4.120 0.001 0.000 0.264 5114 V C 0.249 176.203 176.094 -0.233 0.000 1.048 5114 V CA -0.519 61.560 62.300 -0.369 0.000 0.966 5114 V CB -0.101 31.251 31.823 -0.785 0.000 1.015 5114 V HN 0.798 nan 8.190 nan 0.000 0.477 5115 R N 4.928 125.362 120.500 -0.109 0.000 4.045 5115 R HA 0.235 4.575 4.340 0.001 0.000 0.174 5115 R C 0.194 176.512 176.300 0.030 0.000 1.805 5115 R CA 0.058 56.148 56.100 -0.016 0.000 1.368 5115 R CB -0.319 30.005 30.300 0.040 0.000 1.362 5115 R HN 0.791 nan 8.270 nan 0.000 0.777 5116 L N 1.631 122.860 121.223 0.009 0.000 2.851 5116 L HA 0.102 4.442 4.340 0.001 0.000 0.237 5116 L C 0.363 177.354 176.870 0.202 0.000 1.257 5116 L CA -0.188 54.708 54.840 0.093 0.000 1.061 5116 L CB -0.703 41.330 42.059 -0.044 0.000 1.372 5116 L HN 0.429 nan 8.230 nan 0.000 0.493 5117 D N -1.510 118.984 120.400 0.156 0.000 2.497 5117 D HA 0.269 4.910 4.640 0.001 0.000 0.243 5117 D C 0.740 177.133 176.300 0.154 0.000 1.039 5117 D CA -0.424 53.667 54.000 0.151 0.000 1.052 5117 D CB 2.069 42.929 40.800 0.100 0.000 1.344 5117 D HN -0.057 nan 8.370 nan 0.000 0.553 5118 G N -1.042 107.836 108.800 0.129 0.000 2.762 5118 G HA2 0.209 4.169 3.960 0.001 0.000 0.209 5118 G HA3 0.209 4.169 3.960 0.001 0.000 0.209 5118 G C 1.287 176.263 174.900 0.125 0.000 1.134 5118 G CA 0.581 45.762 45.100 0.135 0.000 0.781 5118 G HN 0.605 nan 8.290 nan 0.000 0.528 5119 A N 1.617 124.475 122.820 0.062 0.000 1.969 5119 A HA 0.012 4.332 4.320 0.001 0.000 0.218 5119 A C 2.640 180.336 177.584 0.187 0.000 1.169 5119 A CA 2.289 54.340 52.037 0.023 0.000 0.635 5119 A CB -0.475 18.542 19.000 0.029 0.000 0.810 5119 A HN 0.515 nan 8.150 nan 0.000 0.445 5120 S N 0.504 116.333 115.700 0.215 0.000 2.387 5120 S HA -0.050 4.420 4.470 0.001 0.000 0.226 5120 S C 1.671 176.431 174.600 0.268 0.000 1.026 5120 S CA 1.196 59.559 58.200 0.272 0.000 0.972 5120 S CB -0.810 62.497 63.200 0.179 0.000 0.814 5120 S HN 0.459 nan 8.310 nan 0.000 0.477 5121 L N 0.762 122.118 121.223 0.223 0.000 2.447 5121 L HA -0.103 4.238 4.340 0.001 0.000 0.225 5121 L C 2.144 178.995 176.870 -0.032 0.000 1.148 5121 L CA 1.131 56.039 54.840 0.114 0.000 0.808 5121 L CB -0.924 41.191 42.059 0.094 0.000 0.928 5121 L HN 0.332 nan 8.230 nan 0.000 0.448 5122 H N -1.735 117.255 119.070 -0.134 0.000 2.535 5122 H HA 0.031 4.588 4.556 0.001 0.000 0.273 5122 H C 1.627 176.606 175.328 -0.582 0.000 0.983 5122 H CA 1.017 56.849 56.048 -0.359 0.000 1.238 5122 H CB 0.037 29.531 29.762 -0.446 0.000 1.412 5122 H HN 0.256 nan 8.280 nan 0.000 0.562 5123 F N -0.769 119.191 119.950 0.017 0.000 2.453 5123 F HA 0.491 5.019 4.527 0.001 0.000 0.284 5123 F C 1.198 176.894 175.800 -0.173 0.000 1.065 5123 F CA 0.345 58.297 58.000 -0.079 0.000 1.411 5123 F CB 0.640 39.586 39.000 -0.090 0.000 1.131 5123 F HN 0.066 nan 8.300 nan 0.000 0.582 5124 A N -0.706 122.116 122.820 0.003 0.000 2.566 5124 A HA 0.692 5.013 4.320 0.001 0.000 0.292 5124 A C -2.645 174.942 177.584 0.006 0.000 1.112 5124 A CA -1.615 50.354 52.037 -0.114 0.000 0.707 5124 A CB 0.408 19.181 19.000 -0.378 0.000 1.302 5124 A HN -0.189 nan 8.150 nan 0.000 0.409 5125 P HA 0.205 nan 4.420 nan 0.000 0.274 5125 P C 1.033 178.397 177.300 0.106 0.000 1.260 5125 P CA -0.519 62.616 63.100 0.058 0.000 0.793 5125 P CB 0.440 32.181 31.700 0.069 0.000 1.048 5126 L N 0.953 122.227 121.223 0.085 0.000 2.191 5126 L HA -0.171 4.170 4.340 0.001 0.000 0.212 5126 L C 1.530 178.467 176.870 0.112 0.000 1.103 5126 L CA 1.995 56.894 54.840 0.097 0.000 0.769 5126 L CB -1.225 40.880 42.059 0.075 0.000 0.908 5126 L HN 0.235 nan 8.230 nan 0.000 0.438 5127 E N -0.778 119.488 120.200 0.111 0.000 2.338 5127 E HA -0.118 4.233 4.350 0.001 0.000 0.197 5127 E C 0.461 177.125 176.600 0.108 0.000 1.007 5127 E CA 0.313 56.769 56.400 0.092 0.000 0.849 5127 E CB -0.405 29.342 29.700 0.078 0.000 0.774 5127 E HN 0.431 nan 8.360 nan 0.000 0.506 5128 F N 2.737 122.700 119.950 0.020 0.000 2.538 5128 F HA 0.120 4.648 4.527 0.000 0.000 0.371 5128 F C -1.900 173.906 175.800 0.009 0.000 1.087 5128 F CA -2.356 55.654 58.000 0.018 0.000 1.250 5128 F CB 0.598 39.615 39.000 0.029 0.000 1.110 5128 F HN -0.098 nan 8.300 nan 0.000 0.570 5129 P HA 0.253 nan 4.420 nan 0.000 0.292 5129 P C -1.636 175.557 177.300 -0.178 0.000 1.287 5129 P CA -0.528 62.387 63.100 -0.309 0.000 0.800 5129 P CB 1.522 33.014 31.700 -0.346 0.000 0.945 5130 A N 3.733 126.549 122.820 -0.007 0.000 2.478 5130 A HA 0.471 4.791 4.320 0.001 0.000 0.327 5130 A C -0.176 177.399 177.584 -0.015 0.000 1.431 5130 A CA -0.558 51.512 52.037 0.055 0.000 1.014 5130 A CB -0.190 18.840 19.000 0.049 0.000 1.143 5130 A HN 0.470 nan 8.150 nan 0.000 0.532 5131 V N 2.345 122.248 119.914 -0.019 0.000 2.864 5131 V HA 0.851 4.971 4.120 0.001 0.000 0.314 5131 V C 0.331 176.429 176.094 0.006 0.000 1.073 5131 V CA -0.262 62.022 62.300 -0.027 0.000 0.956 5131 V CB 1.861 33.650 31.823 -0.056 0.000 1.023 5131 V HN 1.206 nan 8.190 nan 0.000 0.435 5132 A N 3.794 126.621 122.820 0.011 0.000 2.322 5132 A HA 0.404 4.724 4.320 0.001 0.000 0.269 5132 A C 0.168 177.783 177.584 0.051 0.000 1.094 5132 A CA -0.347 51.705 52.037 0.024 0.000 0.807 5132 A CB 0.283 19.290 19.000 0.012 0.000 1.047 5132 A HN 0.999 nan 8.150 nan 0.000 0.487 5133 D N 0.797 121.230 120.400 0.055 0.000 2.443 5133 D HA -0.044 4.596 4.640 0.001 0.000 0.239 5133 D C 0.734 177.096 176.300 0.103 0.000 1.136 5133 D CA 0.132 54.182 54.000 0.083 0.000 0.879 5133 D CB 0.340 41.180 40.800 0.067 0.000 1.195 5133 D HN 0.494 nan 8.370 nan 0.000 0.443 5134 F N 3.069 123.019 119.950 0.001 0.000 2.095 5134 F HA -0.191 4.337 4.527 0.001 0.000 0.298 5134 F C 2.198 177.997 175.800 -0.000 0.000 1.104 5134 F CA 1.296 59.295 58.000 -0.003 0.000 1.232 5134 F CB 0.235 39.232 39.000 -0.004 0.000 0.987 5134 F HN 0.511 nan 8.300 nan 0.000 0.475 5135 E N -0.179 119.989 120.200 -0.053 0.000 2.033 5135 E HA -0.306 4.045 4.350 0.001 0.000 0.199 5135 E C 2.252 178.756 176.600 -0.160 0.000 1.011 5135 E CA 2.044 58.366 56.400 -0.129 0.000 0.815 5135 E CB -0.740 28.952 29.700 -0.014 0.000 0.755 5135 E HN 0.496 nan 8.360 nan 0.000 0.451 5136 C N 0.598 119.845 119.300 -0.089 0.000 2.435 5136 C HA -0.051 4.409 4.460 0.001 0.000 0.279 5136 C C 2.806 177.734 174.990 -0.103 0.000 1.321 5136 C CA 0.981 59.955 59.018 -0.072 0.000 1.752 5136 C CB -1.233 26.493 27.740 -0.024 0.000 1.959 5136 C HN 0.467 nan 8.230 nan 0.000 0.500 5137 T N 1.288 115.759 114.554 -0.138 0.000 2.951 5137 T HA -0.107 4.243 4.350 0.001 0.000 0.268 5137 T C 1.825 176.395 174.700 -0.216 0.000 1.073 5137 T CA 1.936 63.950 62.100 -0.143 0.000 1.134 5137 T CB -0.482 68.324 68.868 -0.103 0.000 0.884 5137 T HN 0.799 nan 8.240 nan 0.000 0.479 5138 T N 1.205 115.536 114.554 -0.371 0.000 2.894 5138 T HA 0.238 4.588 4.350 0.001 0.000 0.258 5138 T C 2.443 177.019 174.700 -0.207 0.000 1.043 5138 T CA 0.674 62.547 62.100 -0.377 0.000 1.141 5138 T CB -0.639 67.874 68.868 -0.592 0.000 0.873 5138 T HN 0.332 nan 8.240 nan 0.000 0.449 5139 A N 1.847 124.559 122.820 -0.180 0.000 1.908 5139 A HA 0.080 4.400 4.320 0.001 0.000 0.218 5139 A C 2.443 179.977 177.584 -0.084 0.000 1.181 5139 A CA 1.117 53.088 52.037 -0.110 0.000 0.627 5139 A CB -0.995 17.950 19.000 -0.092 0.000 0.818 5139 A HN 0.464 nan 8.150 nan 0.000 0.445 5140 L N 0.028 121.200 121.223 -0.085 0.000 1.970 5140 L HA -0.199 4.142 4.340 0.001 0.000 0.212 5140 L C 2.853 179.690 176.870 -0.056 0.000 1.071 5140 L CA 2.422 57.226 54.840 -0.060 0.000 0.751 5140 L CB -0.841 41.186 42.059 -0.053 0.000 0.889 5140 L HN 0.511 nan 8.230 nan 0.000 0.432 5141 V N -3.272 116.601 119.914 -0.068 0.000 2.427 5141 V HA -0.173 3.948 4.120 0.001 0.000 0.248 5141 V C 2.346 178.406 176.094 -0.056 0.000 1.051 5141 V CA 1.383 63.648 62.300 -0.058 0.000 1.048 5141 V CB -0.607 31.180 31.823 -0.059 0.000 0.666 5141 V HN 0.349 nan 8.190 nan 0.000 0.456 5142 E N 1.065 121.227 120.200 -0.063 0.000 2.072 5142 E HA -0.069 4.281 4.350 0.001 0.000 0.191 5142 E C 2.424 178.998 176.600 -0.043 0.000 0.985 5142 E CA 1.694 58.063 56.400 -0.052 0.000 0.801 5142 E CB -0.606 29.060 29.700 -0.057 0.000 0.750 5142 E HN 0.703 nan 8.360 nan 0.000 0.452 5143 A N 1.509 124.303 122.820 -0.043 0.000 1.865 5143 A HA -0.128 4.192 4.320 0.001 0.000 0.217 5143 A C 2.346 179.912 177.584 -0.031 0.000 1.191 5143 A CA 2.214 54.232 52.037 -0.033 0.000 0.623 5143 A CB -0.770 18.212 19.000 -0.030 0.000 0.826 5143 A HN 0.255 nan 8.150 nan 0.000 0.444 5144 A N -1.480 121.320 122.820 -0.035 0.000 2.259 5144 A HA -0.055 4.266 4.320 0.001 0.000 0.212 5144 A C 1.895 179.450 177.584 -0.048 0.000 1.178 5144 A CA 1.599 53.614 52.037 -0.038 0.000 0.734 5144 A CB -0.239 18.737 19.000 -0.040 0.000 0.774 5144 A HN 0.373 nan 8.150 nan 0.000 0.481 5145 K N -0.943 119.431 120.400 -0.044 0.000 2.190 5145 K HA 0.140 4.461 4.320 0.001 0.000 0.202 5145 K C 1.830 178.406 176.600 -0.040 0.000 1.045 5145 K CA 0.946 57.206 56.287 -0.045 0.000 0.976 5145 K CB -0.683 31.794 32.500 -0.039 0.000 0.849 5145 K HN 0.307 nan 8.250 nan 0.000 0.468 5146 S N 1.503 117.183 115.700 -0.033 0.000 2.537 5146 S HA -0.029 4.441 4.470 0.001 0.000 0.240 5146 S C 1.474 176.057 174.600 -0.030 0.000 0.981 5146 S CA 0.706 58.890 58.200 -0.028 0.000 0.948 5146 S CB -0.091 63.096 63.200 -0.021 0.000 0.759 5146 S HN 0.126 nan 8.310 nan 0.000 0.531 5147 I N -1.223 119.323 120.570 -0.039 0.000 3.790 5147 I HA 0.275 4.445 4.170 0.001 0.000 0.305 5147 I C 1.950 178.015 176.117 -0.085 0.000 1.253 5147 I CA 0.806 62.075 61.300 -0.052 0.000 1.355 5147 I CB -1.405 36.568 38.000 -0.046 0.000 1.137 5147 I HN 0.333 nan 8.210 nan 0.000 0.435 5148 G N 1.301 110.054 108.800 -0.079 0.000 2.176 5148 G HA2 -0.179 3.781 3.960 0.001 0.000 0.232 5148 G HA3 -0.179 3.781 3.960 0.001 0.000 0.232 5148 G C 0.645 175.480 174.900 -0.107 0.000 0.986 5148 G CA 0.090 45.138 45.100 -0.086 0.000 0.643 5148 G HN 0.692 nan 8.290 nan 0.000 0.522 5149 A N 1.006 123.749 122.820 -0.127 0.000 2.488 5149 A HA 0.571 4.891 4.320 0.001 0.000 0.249 5149 A C 0.962 178.478 177.584 -0.113 0.000 1.083 5149 A CA 1.151 53.109 52.037 -0.132 0.000 0.768 5149 A CB 0.082 19.007 19.000 -0.125 0.000 1.017 5149 A HN 1.006 nan 8.150 nan 0.000 0.496 5150 T N 3.608 118.090 114.554 -0.120 0.000 2.792 5150 T HA 0.280 4.631 4.350 0.001 0.000 0.286 5150 T C 0.528 175.075 174.700 -0.254 0.000 0.970 5150 T CA 0.660 62.658 62.100 -0.169 0.000 1.187 5150 T CB -0.167 68.614 68.868 -0.146 0.000 0.915 5150 T HN 0.664 nan 8.240 nan 0.000 0.529 5151 T N 3.395 117.780 114.554 -0.281 0.000 2.940 5151 T HA 0.484 4.835 4.350 0.001 0.000 0.288 5151 T C -0.579 173.882 174.700 -0.398 0.000 1.033 5151 T CA -0.707 61.238 62.100 -0.258 0.000 1.033 5151 T CB 0.821 69.621 68.868 -0.113 0.000 1.079 5151 T HN 0.676 nan 8.240 nan 0.000 0.496 5152 H N -0.279 118.800 119.070 0.016 0.000 2.934 5152 H HA 0.519 5.075 4.556 0.001 0.000 0.340 5152 H C -0.973 174.361 175.328 0.011 0.000 1.008 5152 H CA -0.799 55.265 56.048 0.028 0.000 1.317 5152 H CB 1.138 30.928 29.762 0.046 0.000 1.670 5152 H HN 0.264 nan 8.280 nan 0.000 0.516 5153 V N 2.742 122.728 119.914 0.121 0.000 2.481 5153 V HA 0.866 4.987 4.120 0.001 0.000 0.286 5153 V C 0.731 176.857 176.094 0.054 0.000 1.042 5153 V CA -0.048 62.288 62.300 0.060 0.000 0.928 5153 V CB 1.240 33.084 31.823 0.035 0.000 0.986 5153 V HN 1.026 nan 8.190 nan 0.000 0.462 5154 G N 2.258 111.071 108.800 0.021 0.000 2.435 5154 G HA2 0.492 4.453 3.960 0.001 0.000 0.296 5154 G HA3 0.492 4.453 3.960 0.001 0.000 0.296 5154 G C -1.150 173.724 174.900 -0.043 0.000 1.240 5154 G CA -0.038 45.060 45.100 -0.004 0.000 0.872 5154 G HN 1.020 nan 8.290 nan 0.000 0.480 5155 V N -0.468 119.403 119.914 -0.071 0.000 2.364 5155 V HA 0.691 4.812 4.120 0.001 0.000 0.272 5155 V C 0.049 176.032 176.094 -0.185 0.000 1.036 5155 V CA -0.487 61.738 62.300 -0.126 0.000 0.880 5155 V CB 0.600 32.339 31.823 -0.139 0.000 0.991 5155 V HN 0.663 nan 8.190 nan 0.000 0.460 5156 T N 4.464 118.895 114.554 -0.204 0.000 2.824 5156 T HA 0.706 5.056 4.350 0.001 0.000 0.280 5156 T C 0.349 174.832 174.700 -0.361 0.000 0.995 5156 T CA 0.005 61.951 62.100 -0.256 0.000 1.009 5156 T CB 1.584 70.350 68.868 -0.169 0.000 0.955 5156 T HN 1.155 nan 8.240 nan 0.000 0.452 5157 A N 2.475 124.978 122.820 -0.528 0.000 2.363 5157 A HA 0.634 4.954 4.320 0.001 0.000 0.270 5157 A C 0.338 177.733 177.584 -0.314 0.000 1.121 5157 A CA -0.460 51.192 52.037 -0.642 0.000 0.800 5157 A CB 0.427 18.728 19.000 -1.165 0.000 1.052 5157 A HN 0.676 nan 8.150 nan 0.000 0.493 5158 S N 1.779 117.354 115.700 -0.208 0.000 2.707 5158 S HA 0.644 5.114 4.470 0.001 0.000 0.303 5158 S C -0.324 174.279 174.600 0.005 0.000 1.132 5158 S CA -0.112 58.049 58.200 -0.065 0.000 1.046 5158 S CB 1.002 64.162 63.200 -0.067 0.000 1.004 5158 S HN 1.073 nan 8.310 nan 0.000 0.483 5159 S N 3.318 119.070 115.700 0.088 0.000 2.998 5159 S HA 0.688 5.158 4.470 0.001 0.000 0.307 5159 S C -1.398 173.280 174.600 0.131 0.000 1.063 5159 S CA -0.556 57.734 58.200 0.150 0.000 0.895 5159 S CB 0.896 64.233 63.200 0.229 0.000 1.362 5159 S HN 0.792 nan 8.310 nan 0.000 0.657 5160 D N 0.695 121.198 120.400 0.171 0.000 2.340 5160 D HA 0.720 5.361 4.640 0.001 0.000 0.243 5160 D C -0.949 175.437 176.300 0.143 0.000 0.988 5160 D CA 0.316 54.393 54.000 0.129 0.000 0.959 5160 D CB 1.531 42.415 40.800 0.141 0.000 1.226 5160 D HN 0.602 nan 8.370 nan 0.000 0.509 5161 T N -0.178 114.448 114.554 0.119 0.000 0.541 5161 T HA -0.213 4.137 4.350 0.001 0.000 0.774 5161 T C -0.663 174.144 174.700 0.178 0.000 0.992 5161 T CA -0.225 61.989 62.100 0.191 0.000 4.077 5161 T CB -0.699 68.308 68.868 0.233 0.000 2.303 5161 T HN 0.226 nan 8.240 nan 0.000 0.398 5162 F N 1.480 121.534 119.950 0.173 0.000 2.495 5162 F HA 0.387 4.914 4.527 0.000 0.000 0.365 5162 F C 0.832 176.848 175.800 0.360 0.000 1.090 5162 F CA -0.394 57.767 58.000 0.268 0.000 1.235 5162 F CB -0.036 39.039 39.000 0.124 0.000 1.119 5162 F HN 0.492 nan 8.300 nan 0.000 0.562 5163 Y N 2.693 123.079 120.300 0.143 0.000 2.741 5163 Y HA -0.208 4.342 4.550 0.001 0.000 0.250 5163 Y C -1.972 173.807 175.900 -0.200 0.000 1.550 5163 Y CA -1.329 56.667 58.100 -0.173 0.000 1.192 5163 Y CB -2.027 36.442 38.460 0.016 0.000 1.718 5163 Y HN 0.303 nan 8.280 nan 0.000 0.302 5164 P HA 0.580 nan 4.420 nan 0.000 0.278 5164 P C 0.865 178.138 177.300 -0.045 0.000 1.266 5164 P CA 0.850 63.938 63.100 -0.021 0.000 0.807 5164 P CB 2.421 34.193 31.700 0.119 0.000 1.094 5165 G N 0.659 109.487 108.800 0.047 0.000 2.785 5165 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 5165 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 5165 G C -1.331 173.565 174.900 -0.006 0.000 1.251 5165 G CA -0.452 44.671 45.100 0.039 0.000 1.129 5165 G HN 0.618 nan 8.290 nan 0.000 0.573 5166 Q N 0.868 120.637 119.800 -0.051 0.000 2.309 5166 Q HA 0.555 4.896 4.340 0.001 0.000 0.254 5166 Q C -1.456 174.449 176.000 -0.159 0.000 0.938 5166 Q CA -0.449 55.305 55.803 -0.081 0.000 0.789 5166 Q CB 2.232 30.948 28.738 -0.037 0.000 1.313 5166 Q HN 0.538 nan 8.270 nan 0.000 0.438 5167 E N 0.539 120.546 120.200 -0.322 0.000 2.355 5167 E HA 0.384 4.734 4.350 0.001 0.000 0.261 5167 E C -0.541 175.905 176.600 -0.256 0.000 0.943 5167 E CA -0.869 55.240 56.400 -0.485 0.000 0.806 5167 E CB 1.142 30.030 29.700 -1.353 0.000 1.286 5167 E HN 0.274 nan 8.360 nan 0.000 0.424 5168 R N 0.963 121.416 120.500 -0.078 0.000 4.739 5168 R HA 0.135 4.475 4.340 0.001 0.000 0.203 5168 R C -0.120 176.346 176.300 0.277 0.000 2.125 5168 R CA 0.141 56.294 56.100 0.088 0.000 1.743 5168 R CB -0.684 29.668 30.300 0.085 0.000 1.271 5168 R HN 0.448 nan 8.270 nan 0.000 0.746 5169 Y N -0.255 120.034 120.300 -0.019 0.000 2.684 5169 Y HA 0.134 4.684 4.550 0.001 0.000 0.373 5169 Y C 0.582 176.468 175.900 -0.023 0.000 1.291 5169 Y CA -1.213 56.865 58.100 -0.035 0.000 1.472 5169 Y CB 0.700 39.138 38.460 -0.036 0.000 1.618 5169 Y HN 0.032 nan 8.280 nan 0.000 0.674 5170 D N -0.268 120.224 120.400 0.154 0.000 2.443 5170 D HA 0.163 4.803 4.640 0.001 0.000 0.281 5170 D C -1.403 174.964 176.300 0.111 0.000 1.210 5170 D CA -0.269 53.782 54.000 0.086 0.000 0.875 5170 D CB 0.275 41.091 40.800 0.026 0.000 1.125 5170 D HN 0.236 nan 8.370 nan 0.000 0.503 5171 T N 3.357 117.981 114.554 0.117 0.000 2.891 5171 T HA -0.081 4.269 4.350 0.001 0.000 0.258 5171 T C 0.131 174.885 174.700 0.089 0.000 0.942 5171 T CA -0.013 62.150 62.100 0.104 0.000 1.200 5171 T CB -0.817 68.087 68.868 0.060 0.000 0.922 5171 T HN 0.270 nan 8.240 nan 0.000 0.585 5172 Y N 3.529 123.839 120.300 0.017 0.000 2.895 5172 Y HA -0.039 4.512 4.550 0.001 0.000 0.334 5172 Y C 0.777 176.681 175.900 0.007 0.000 1.261 5172 Y CA -0.482 57.620 58.100 0.004 0.000 1.560 5172 Y CB 0.255 38.714 38.460 -0.003 0.000 1.253 5172 Y HN 0.506 nan 8.280 nan 0.000 0.582 5173 S N 4.922 120.233 115.700 -0.648 0.000 3.870 5173 S HA 0.288 4.758 4.470 0.001 0.000 0.198 5173 S C 0.443 174.560 174.600 -0.805 0.000 1.336 5173 S CA 0.387 58.248 58.200 -0.564 0.000 1.049 5173 S CB -0.822 62.200 63.200 -0.297 0.000 1.412 5173 S HN 0.947 nan 8.310 nan 0.000 0.448 5174 G N 1.012 109.317 108.800 -0.826 0.000 3.582 5174 G HA2 0.551 4.511 3.960 0.001 0.000 0.302 5174 G HA3 0.551 4.511 3.960 0.001 0.000 0.302 5174 G C -0.043 174.763 174.900 -0.157 0.000 1.418 5174 G CA -0.139 44.680 45.100 -0.467 0.000 0.718 5174 G HN 0.758 nan 8.290 nan 0.000 0.479 5175 R N -1.539 118.887 120.500 -0.123 0.000 1.070 5175 R HA 0.207 4.548 4.340 0.001 0.000 0.423 5175 R C -0.727 175.553 176.300 -0.033 0.000 1.363 5175 R CA 0.694 56.758 56.100 -0.061 0.000 1.323 5175 R CB -1.685 28.598 30.300 -0.029 0.000 3.683 5175 R HN 1.917 nan 8.270 nan 0.000 0.499 5176 V N 2.359 122.246 119.914 -0.045 0.000 2.971 5176 V HA 0.616 4.736 4.120 0.001 0.000 0.281 5176 V C 0.322 176.360 176.094 -0.093 0.000 1.470 5176 V CA -0.451 61.832 62.300 -0.028 0.000 0.966 5176 V CB 2.015 33.840 31.823 0.003 0.000 1.156 5176 V HN 2.004 nan 8.190 nan 0.000 0.441 5177 V N 2.945 122.764 119.914 -0.158 0.000 2.498 5177 V HA 0.533 4.653 4.120 0.001 0.000 0.279 5177 V C 1.410 177.341 176.094 -0.272 0.000 1.048 5177 V CA -0.261 61.811 62.300 -0.380 0.000 0.967 5177 V CB 1.271 32.561 31.823 -0.889 0.000 0.988 5177 V HN 1.031 nan 8.190 nan 0.000 0.473 5178 R N 4.377 124.733 120.500 -0.240 0.000 2.235 5178 R HA -0.124 4.216 4.340 0.001 0.000 0.213 5178 R C 1.463 177.787 176.300 0.041 0.000 1.059 5178 R CA 2.003 58.061 56.100 -0.071 0.000 0.997 5178 R CB -1.371 28.901 30.300 -0.047 0.000 0.884 5178 R HN 1.004 nan 8.270 nan 0.000 0.462 5179 H N -2.617 116.503 119.070 0.084 0.000 2.556 5179 H HA 0.159 4.716 4.556 0.000 0.000 0.268 5179 H C 0.507 176.114 175.328 0.465 0.000 0.996 5179 H CA 0.216 56.362 56.048 0.163 0.000 1.157 5179 H CB -0.184 29.626 29.762 0.081 0.000 1.355 5179 H HN 0.258 nan 8.280 nan 0.000 0.597 5180 F N 0.307 120.399 119.950 0.236 0.000 2.835 5180 F HA 0.132 4.660 4.527 0.001 0.000 0.341 5180 F C 2.113 177.979 175.800 0.109 0.000 0.940 5180 F CA -0.538 57.587 58.000 0.208 0.000 1.125 5180 F CB 0.632 39.795 39.000 0.273 0.000 0.974 5180 F HN -0.071 nan 8.300 nan 0.000 0.601 5181 K N 1.096 121.646 120.400 0.250 0.000 2.293 5181 K HA -0.182 4.139 4.320 0.001 0.000 0.204 5181 K C 1.617 178.262 176.600 0.074 0.000 1.045 5181 K CA 1.669 58.029 56.287 0.122 0.000 0.933 5181 K CB -0.274 32.259 32.500 0.055 0.000 0.736 5181 K HN 0.364 nan 8.250 nan 0.000 0.463 5182 G N -1.535 107.301 108.800 0.060 0.000 3.228 5182 G HA2 0.010 3.971 3.960 0.001 0.000 0.245 5182 G HA3 0.010 3.971 3.960 0.001 0.000 0.245 5182 G C 0.892 175.762 174.900 -0.049 0.000 1.051 5182 G CA -0.258 44.845 45.100 0.005 0.000 0.809 5182 G HN 0.149 nan 8.290 nan 0.000 0.531 5183 S N 0.587 116.237 115.700 -0.083 0.000 2.515 5183 S HA -0.025 4.445 4.470 0.001 0.000 0.231 5183 S C 2.089 176.554 174.600 -0.225 0.000 0.987 5183 S CA 0.591 58.610 58.200 -0.301 0.000 0.936 5183 S CB -0.173 62.681 63.200 -0.577 0.000 0.766 5183 S HN 0.508 nan 8.310 nan 0.000 0.528 5184 M N 1.687 121.340 119.600 0.090 0.000 2.080 5184 M HA -0.215 4.266 4.480 0.001 0.000 0.260 5184 M C 1.372 177.760 176.300 0.145 0.000 1.068 5184 M CA 1.763 57.242 55.300 0.298 0.000 1.109 5184 M CB -0.254 32.503 32.600 0.261 0.000 1.342 5184 M HN 0.096 nan 8.290 nan 0.000 0.405 5185 E N 0.424 120.648 120.200 0.040 0.000 2.409 5185 E HA -0.138 4.212 4.350 0.001 0.000 0.198 5185 E C 1.781 178.358 176.600 -0.038 0.000 1.024 5185 E CA 1.059 57.465 56.400 0.010 0.000 0.861 5185 E CB -0.108 29.586 29.700 -0.009 0.000 0.788 5185 E HN 0.630 nan 8.360 nan 0.000 0.521 5186 E N -0.454 119.663 120.200 -0.138 0.000 2.075 5186 E HA -0.055 4.295 4.350 0.001 0.000 0.190 5186 E C 1.769 178.279 176.600 -0.151 0.000 0.969 5186 E CA 0.491 56.738 56.400 -0.255 0.000 0.815 5186 E CB -0.387 28.990 29.700 -0.538 0.000 0.776 5186 E HN 0.447 nan 8.360 nan 0.000 0.457 5187 W N 2.101 123.381 121.300 -0.033 0.000 2.421 5187 W HA -0.148 4.512 4.660 0.001 0.000 0.270 5187 W C 2.362 178.832 176.519 -0.083 0.000 1.233 5187 W CA 0.345 57.637 57.345 -0.088 0.000 1.226 5187 W CB 0.061 29.422 29.460 -0.164 0.000 1.121 5187 W HN 0.180 nan 8.180 nan 0.000 0.579 5188 Q N -0.134 119.769 119.800 0.170 0.000 2.096 5188 Q HA -0.034 4.306 4.340 0.001 0.000 0.197 5188 Q C 2.362 178.406 176.000 0.074 0.000 0.964 5188 Q CA 1.309 57.170 55.803 0.095 0.000 0.838 5188 Q CB -0.451 28.334 28.738 0.078 0.000 0.906 5188 Q HN 0.204 nan 8.270 nan 0.000 0.444 5189 A N -0.173 122.681 122.820 0.057 0.000 2.235 5189 A HA -0.015 4.305 4.320 0.001 0.000 0.208 5189 A C 1.647 179.261 177.584 0.051 0.000 1.172 5189 A CA 0.628 52.686 52.037 0.035 0.000 0.786 5189 A CB -0.082 18.920 19.000 0.003 0.000 0.804 5189 A HN 0.260 nan 8.150 nan 0.000 0.479 5190 M N -1.862 117.799 119.600 0.101 0.000 2.337 5190 M HA 0.299 4.779 4.480 0.001 0.000 0.256 5190 M C 1.109 177.466 176.300 0.094 0.000 1.075 5190 M CA 0.999 56.383 55.300 0.139 0.000 1.024 5190 M CB 0.489 33.293 32.600 0.340 0.000 1.429 5190 M HN 0.673 nan 8.290 nan 0.000 0.497 5191 G N 0.647 109.491 108.800 0.072 0.000 2.147 5191 G HA2 -0.174 3.786 3.960 0.001 0.000 0.244 5191 G HA3 -0.174 3.786 3.960 0.001 0.000 0.244 5191 G C -0.203 174.698 174.900 0.003 0.000 1.005 5191 G CA 0.205 45.330 45.100 0.042 0.000 0.713 5191 G HN 0.344 nan 8.290 nan 0.000 0.515 5192 V N 1.416 121.317 119.914 -0.021 0.000 2.461 5192 V HA 0.597 4.717 4.120 0.001 0.000 0.275 5192 V C 0.808 176.818 176.094 -0.140 0.000 1.047 5192 V CA 0.260 62.481 62.300 -0.131 0.000 0.955 5192 V CB 1.221 32.880 31.823 -0.272 0.000 0.988 5192 V HN 0.476 nan 8.190 nan 0.000 0.471 5193 M N 6.507 126.020 119.600 -0.146 0.000 2.061 5193 M HA 0.525 5.005 4.480 0.001 0.000 0.346 5193 M C 0.030 176.232 176.300 -0.163 0.000 1.112 5193 M CA -0.109 55.107 55.300 -0.140 0.000 1.021 5193 M CB 0.678 33.205 32.600 -0.122 0.000 1.530 5193 M HN 0.861 nan 8.290 nan 0.000 0.437 5194 N N 0.727 119.328 118.700 -0.164 0.000 6.421 5194 N HA -0.194 4.546 4.740 0.001 0.000 0.407 5194 N C -2.105 173.230 175.510 -0.293 0.000 1.062 5194 N CA 0.014 52.973 53.050 -0.152 0.000 1.900 5194 N CB -0.416 38.016 38.487 -0.092 0.000 0.733 5194 N HN 0.732 nan 8.380 nan 0.000 0.487 5195 Y N 0.201 120.309 120.300 -0.321 0.000 2.633 5195 Y HA 0.760 5.310 4.550 0.000 0.000 0.339 5195 Y C 0.656 176.380 175.900 -0.293 0.000 1.045 5195 Y CA -0.318 57.574 58.100 -0.347 0.000 1.098 5195 Y CB 1.685 39.851 38.460 -0.491 0.000 1.296 5195 Y HN 0.719 nan 8.280 nan 0.000 0.494 5196 E N 0.170 120.367 120.200 -0.005 0.000 2.429 5196 E HA 0.299 4.650 4.350 0.001 0.000 0.277 5196 E C -1.255 175.336 176.600 -0.015 0.000 1.130 5196 E CA -0.319 56.060 56.400 -0.036 0.000 0.875 5196 E CB 1.588 31.259 29.700 -0.049 0.000 1.443 5196 E HN 0.801 nan 8.360 nan 0.000 0.444 5197 M N 0.520 120.103 119.600 -0.030 0.000 2.260 5197 M HA 0.187 4.667 4.480 0.001 0.000 0.326 5197 M C 0.619 176.914 176.300 -0.008 0.000 0.930 5197 M CA 0.242 55.533 55.300 -0.015 0.000 1.051 5197 M CB 0.819 33.393 32.600 -0.043 0.000 1.748 5197 M HN 0.273 nan 8.290 nan 0.000 0.606 5198 E N 0.075 120.266 120.200 -0.015 0.000 2.413 5198 E HA 0.044 4.395 4.350 0.001 0.000 0.203 5198 E C 1.910 178.498 176.600 -0.020 0.000 0.957 5198 E CA 0.758 57.152 56.400 -0.010 0.000 0.950 5198 E CB 0.334 30.032 29.700 -0.004 0.000 0.957 5198 E HN 0.369 nan 8.360 nan 0.000 0.497 5199 S N 1.361 117.044 115.700 -0.028 0.000 2.344 5199 S HA -0.194 4.277 4.470 0.001 0.000 0.217 5199 S C 2.369 176.949 174.600 -0.034 0.000 1.033 5199 S CA 0.979 59.157 58.200 -0.037 0.000 1.017 5199 S CB -0.754 62.417 63.200 -0.050 0.000 0.941 5199 S HN 0.243 nan 8.310 nan 0.000 0.430 5200 A N 1.891 124.694 122.820 -0.028 0.000 1.954 5200 A HA -0.189 4.132 4.320 0.001 0.000 0.222 5200 A C 2.423 180.015 177.584 0.014 0.000 1.199 5200 A CA 2.674 54.708 52.037 -0.006 0.000 0.657 5200 A CB -1.891 17.113 19.000 0.006 0.000 0.823 5200 A HN 0.651 nan 8.150 nan 0.000 0.463 5201 T N -0.177 114.382 114.554 0.008 0.000 2.732 5201 T HA -0.021 4.329 4.350 0.001 0.000 0.261 5201 T C 1.875 176.518 174.700 -0.094 0.000 1.040 5201 T CA 0.957 63.059 62.100 0.003 0.000 1.145 5201 T CB -0.410 68.472 68.868 0.023 0.000 0.866 5201 T HN 0.375 nan 8.240 nan 0.000 0.427 5202 L N 1.130 122.293 121.223 -0.100 0.000 1.997 5202 L HA -0.160 4.180 4.340 0.001 0.000 0.216 5202 L C 2.316 179.099 176.870 -0.144 0.000 1.074 5202 L CA 1.881 56.630 54.840 -0.151 0.000 0.763 5202 L CB -0.497 41.506 42.059 -0.094 0.000 0.890 5202 L HN 0.328 nan 8.230 nan 0.000 0.434 5203 L N -1.158 120.020 121.223 -0.075 0.000 2.056 5203 L HA -0.180 4.161 4.340 0.001 0.000 0.207 5203 L C 2.409 179.277 176.870 -0.002 0.000 1.078 5203 L CA 1.620 56.440 54.840 -0.034 0.000 0.749 5203 L CB -1.156 40.898 42.059 -0.008 0.000 0.901 5203 L HN 0.247 nan 8.230 nan 0.000 0.433 5204 T N -0.095 114.463 114.554 0.006 0.000 3.007 5204 T HA -0.006 4.344 4.350 0.001 0.000 0.270 5204 T C 0.792 175.408 174.700 -0.140 0.000 1.107 5204 T CA 0.855 62.995 62.100 0.067 0.000 1.118 5204 T CB -0.087 68.856 68.868 0.126 0.000 0.889 5204 T HN 0.010 nan 8.240 nan 0.000 0.506 5205 M N -1.293 118.105 119.600 -0.337 0.000 2.705 5205 M HA 0.493 4.973 4.480 0.001 0.000 0.272 5205 M C 1.537 177.653 176.300 -0.306 0.000 1.172 5205 M CA -1.467 53.484 55.300 -0.582 0.000 0.901 5205 M CB -0.191 31.824 32.600 -0.975 0.000 1.516 5205 M HN 0.074 nan 8.290 nan 0.000 0.530 5206 C N -0.509 118.628 119.300 -0.271 0.000 5.885 5206 C HA -0.317 4.143 4.460 0.001 0.000 0.328 5206 C C 2.396 177.360 174.990 -0.044 0.000 2.433 5206 C CA 1.511 60.450 59.018 -0.131 0.000 2.197 5206 C CB -2.296 25.374 27.740 -0.118 0.000 3.236 5206 C HN 1.040 nan 8.230 nan 0.000 0.260 5207 A N -0.049 122.769 122.820 -0.003 0.000 1.997 5207 A HA -0.052 4.269 4.320 0.001 0.000 0.221 5207 A C 1.257 178.895 177.584 0.090 0.000 1.172 5207 A CA 2.434 54.539 52.037 0.113 0.000 0.645 5207 A CB -0.430 18.740 19.000 0.284 0.000 0.813 5207 A HN 1.133 nan 8.150 nan 0.000 0.454 5208 S N 0.002 115.674 115.700 -0.047 0.000 3.363 5208 S HA 0.361 4.832 4.470 0.001 0.000 0.267 5208 S C 0.477 175.047 174.600 -0.050 0.000 1.288 5208 S CA 0.307 58.453 58.200 -0.090 0.000 0.948 5208 S CB 0.668 63.760 63.200 -0.179 0.000 1.397 5208 S HN 0.561 nan 8.310 nan 0.000 0.493 5209 Q N 1.716 121.513 119.800 -0.005 0.000 2.357 5209 Q HA -0.240 4.100 4.340 0.001 0.000 0.233 5209 Q C 0.995 176.995 176.000 0.000 0.000 0.868 5209 Q CA 1.575 57.383 55.803 0.007 0.000 1.272 5209 Q CB -1.582 27.163 28.738 0.010 0.000 1.757 5209 Q HN 0.785 nan 8.270 nan 0.000 0.567 5210 G N -0.442 108.341 108.800 -0.029 0.000 3.026 5210 G HA2 0.318 4.278 3.960 0.001 0.000 0.208 5210 G HA3 0.318 4.278 3.960 0.001 0.000 0.208 5210 G C 0.645 175.566 174.900 0.035 0.000 1.169 5210 G CA 0.414 45.492 45.100 -0.036 0.000 0.788 5210 G HN 0.448 nan 8.290 nan 0.000 0.533 5211 L N -2.492 118.757 121.223 0.042 0.000 6.963 5211 L HA -0.218 4.123 4.340 0.001 0.000 0.053 5211 L C 0.427 177.344 176.870 0.078 0.000 2.058 5211 L CA 1.012 55.892 54.840 0.067 0.000 1.493 5211 L CB -0.416 41.692 42.059 0.080 0.000 2.899 5211 L HN 0.320 nan 8.230 nan 0.000 1.124 5212 R N -0.104 120.460 120.500 0.107 0.000 2.540 5212 R HA 0.804 5.145 4.340 0.001 0.000 0.287 5212 R C -0.730 175.653 176.300 0.138 0.000 0.980 5212 R CA 0.148 56.308 56.100 0.099 0.000 0.966 5212 R CB 1.639 31.980 30.300 0.069 0.000 1.106 5212 R HN 0.600 nan 8.270 nan 0.000 0.480 5213 A N 0.618 123.493 122.820 0.091 0.000 2.589 5213 A HA 0.799 5.120 4.320 0.001 0.000 0.296 5213 A C -1.118 176.494 177.584 0.047 0.000 1.062 5213 A CA -0.422 51.668 52.037 0.089 0.000 0.686 5213 A CB 2.158 21.187 19.000 0.049 0.000 1.282 5213 A HN 0.802 nan 8.150 nan 0.000 0.404 5214 G N -0.081 108.743 108.800 0.040 0.000 2.673 5214 G HA2 0.667 4.627 3.960 0.001 0.000 0.292 5214 G HA3 0.667 4.627 3.960 0.001 0.000 0.292 5214 G C -1.303 173.605 174.900 0.013 0.000 1.450 5214 G CA -0.172 44.936 45.100 0.013 0.000 0.837 5214 G HN 1.276 nan 8.290 nan 0.000 0.505 5215 M N 1.509 121.109 119.600 0.000 0.000 2.446 5215 M HA 0.738 5.218 4.480 0.001 0.000 0.294 5215 M C -1.632 174.666 176.300 -0.004 0.000 1.158 5215 M CA -1.017 54.283 55.300 0.001 0.000 0.899 5215 M CB 2.426 35.024 32.600 -0.004 0.000 1.687 5215 M HN 0.852 nan 8.290 nan 0.000 0.455 5216 V N 3.623 123.538 119.914 0.001 0.000 2.735 5216 V HA 1.039 5.160 4.120 0.001 0.000 0.310 5216 V C -1.747 174.353 176.094 0.009 0.000 1.061 5216 V CA 0.012 62.313 62.300 0.003 0.000 0.913 5216 V CB 1.759 33.583 31.823 0.001 0.000 1.005 5216 V HN 1.108 nan 8.190 nan 0.000 0.428 5217 A N 4.089 126.918 122.820 0.015 0.000 2.465 5217 A HA 0.858 5.179 4.320 0.001 0.000 0.292 5217 A C -0.105 177.499 177.584 0.033 0.000 1.041 5217 A CA -0.074 51.976 52.037 0.022 0.000 0.718 5217 A CB 1.358 20.368 19.000 0.016 0.000 1.266 5217 A HN 1.821 nan 8.150 nan 0.000 0.403 5218 G N -0.010 108.814 108.800 0.039 0.000 2.507 5218 G HA2 0.520 4.480 3.960 0.001 0.000 0.271 5218 G HA3 0.520 4.480 3.960 0.001 0.000 0.271 5218 G C -0.528 174.407 174.900 0.059 0.000 1.189 5218 G CA -0.383 44.748 45.100 0.050 0.000 0.859 5218 G HN 1.068 nan 8.290 nan 0.000 0.542 5219 V N 2.329 122.284 119.914 0.067 0.000 2.318 5219 V HA 0.158 4.279 4.120 0.001 0.000 0.271 5219 V C 1.191 177.328 176.094 0.070 0.000 1.030 5219 V CA -0.307 62.036 62.300 0.072 0.000 0.844 5219 V CB 0.681 32.550 31.823 0.076 0.000 1.015 5219 V HN 0.738 nan 8.190 nan 0.000 0.460 5220 I N 2.843 123.458 120.570 0.074 0.000 3.645 5220 I HA 0.458 4.628 4.170 0.001 0.000 0.300 5220 I C 0.354 176.514 176.117 0.073 0.000 1.260 5220 I CA 0.428 61.768 61.300 0.067 0.000 1.365 5220 I CB 0.902 38.940 38.000 0.064 0.000 1.077 5220 I HN 0.412 nan 8.210 nan 0.000 0.439 5221 V N 1.600 121.569 119.914 0.091 0.000 2.915 5221 V HA 0.372 4.493 4.120 0.001 0.000 0.282 5221 V C -1.982 174.180 176.094 0.114 0.000 1.445 5221 V CA -0.604 61.754 62.300 0.095 0.000 0.953 5221 V CB 2.041 33.923 31.823 0.098 0.000 1.140 5221 V HN 0.391 nan 8.190 nan 0.000 0.440 5222 N N 5.545 124.300 118.700 0.091 0.000 2.392 5222 N HA 0.456 5.196 4.740 0.001 0.000 0.283 5222 N C 0.631 176.198 175.510 0.095 0.000 1.003 5222 N CA -0.577 52.524 53.050 0.086 0.000 0.892 5222 N CB 2.198 40.712 38.487 0.045 0.000 1.193 5222 N HN 0.728 nan 8.380 nan 0.000 0.487 5223 R N 2.016 122.588 120.500 0.121 0.000 2.073 5223 R HA -0.028 4.312 4.340 0.001 0.000 0.229 5223 R C 0.858 177.202 176.300 0.073 0.000 1.120 5223 R CA 1.552 57.720 56.100 0.114 0.000 0.967 5223 R CB -0.686 29.700 30.300 0.143 0.000 0.862 5223 R HN 0.680 nan 8.270 nan 0.000 0.436 5224 T N 1.493 116.084 114.554 0.061 0.000 2.751 5224 T HA -0.197 4.154 4.350 0.001 0.000 0.268 5224 T C 0.979 175.702 174.700 0.038 0.000 1.045 5224 T CA 1.573 63.699 62.100 0.043 0.000 1.142 5224 T CB -0.202 68.683 68.868 0.030 0.000 0.851 5224 T HN 0.390 nan 8.240 nan 0.000 0.474 5225 Q N 0.386 120.210 119.800 0.040 0.000 2.421 5225 Q HA 0.400 4.741 4.340 0.001 0.000 0.280 5225 Q C -1.728 174.295 176.000 0.038 0.000 1.085 5225 Q CA -0.934 54.890 55.803 0.036 0.000 0.807 5225 Q CB 1.708 30.465 28.738 0.032 0.000 1.405 5225 Q HN 0.117 nan 8.270 nan 0.000 0.419 5226 Q N 1.557 121.377 119.800 0.033 0.000 2.333 5226 Q HA 0.365 4.706 4.340 0.001 0.000 0.268 5226 Q C -0.219 175.798 176.000 0.027 0.000 1.007 5226 Q CA 0.058 55.880 55.803 0.031 0.000 0.810 5226 Q CB 1.890 30.646 28.738 0.029 0.000 1.264 5226 Q HN 1.040 nan 8.270 nan 0.000 0.452 5227 E N 0.437 120.653 120.200 0.027 0.000 1.111 5227 E HA -0.019 4.332 4.350 0.001 0.000 0.206 5227 E C -0.219 176.396 176.600 0.025 0.000 1.028 5227 E CA -0.124 56.290 56.400 0.024 0.000 0.885 5227 E CB -0.404 29.310 29.700 0.023 0.000 4.892 5227 E HN 0.309 nan 8.360 nan 0.000 0.590 5228 I N 4.040 124.628 120.570 0.029 0.000 2.612 5228 I HA 0.457 4.627 4.170 0.001 0.000 0.295 5228 I C -1.679 174.457 176.117 0.032 0.000 1.011 5228 I CA -2.220 59.099 61.300 0.032 0.000 1.326 5228 I CB -0.094 37.929 38.000 0.038 0.000 1.427 5228 I HN 0.170 nan 8.210 nan 0.000 0.537 5229 P HA 0.393 nan 4.420 nan 0.000 0.307 5229 P C -0.748 176.567 177.300 0.024 0.000 1.307 5229 P CA -0.491 62.627 63.100 0.030 0.000 0.814 5229 P CB 1.064 32.783 31.700 0.032 0.000 1.311 5230 N N -0.688 118.026 118.700 0.024 0.000 2.378 5230 N HA 0.249 4.989 4.740 0.001 0.000 0.243 5230 N C 0.489 176.009 175.510 0.016 0.000 1.137 5230 N CA -0.148 52.913 53.050 0.019 0.000 0.862 5230 N CB -0.879 37.620 38.487 0.021 0.000 1.116 5230 N HN 0.461 nan 8.380 nan 0.000 0.499 5231 A N 0.518 123.348 122.820 0.015 0.000 1.817 5231 A HA -0.249 4.071 4.320 0.001 0.000 0.244 5231 A C 0.788 178.376 177.584 0.007 0.000 1.188 5231 A CA 1.320 53.364 52.037 0.011 0.000 0.809 5231 A CB -0.895 18.110 19.000 0.008 0.000 1.067 5231 A HN 0.592 nan 8.150 nan 0.000 0.331 5232 E N -1.958 118.246 120.200 0.008 0.000 2.926 5232 E HA -0.077 4.274 4.350 0.001 0.000 0.232 5232 E C 1.882 178.484 176.600 0.003 0.000 1.095 5232 E CA 0.494 56.896 56.400 0.004 0.000 1.755 5232 E CB -0.407 29.297 29.700 0.006 0.000 2.411 5232 E HN 0.658 nan 8.360 nan 0.000 1.046 5233 T N 1.102 115.662 114.554 0.010 0.000 2.652 5233 T HA -0.223 4.128 4.350 0.001 0.000 0.267 5233 T C 1.940 176.643 174.700 0.005 0.000 1.039 5233 T CA 1.271 63.379 62.100 0.014 0.000 1.153 5233 T CB -0.282 68.603 68.868 0.028 0.000 0.863 5233 T HN -0.097 nan 8.240 nan 0.000 0.428 5234 M N 1.960 121.566 119.600 0.009 0.000 2.208 5234 M HA -0.247 4.234 4.480 0.001 0.000 0.248 5234 M C 2.034 178.323 176.300 -0.018 0.000 1.097 5234 M CA 2.016 57.319 55.300 0.005 0.000 1.057 5234 M CB -1.405 31.202 32.600 0.011 0.000 1.357 5234 M HN 0.515 nan 8.290 nan 0.000 0.398 5235 K N 0.392 120.775 120.400 -0.029 0.000 2.020 5235 K HA -0.196 4.124 4.320 0.001 0.000 0.212 5235 K C 1.857 178.402 176.600 -0.092 0.000 1.050 5235 K CA 1.690 57.947 56.287 -0.050 0.000 0.929 5235 K CB -0.468 32.005 32.500 -0.045 0.000 0.714 5235 K HN 0.312 nan 8.250 nan 0.000 0.443 5236 Q N 0.057 119.788 119.800 -0.114 0.000 2.364 5236 Q HA -0.054 4.286 4.340 0.001 0.000 0.207 5236 Q C 1.859 177.670 176.000 -0.316 0.000 0.970 5236 Q CA 1.566 57.213 55.803 -0.260 0.000 0.888 5236 Q CB -0.167 28.446 28.738 -0.208 0.000 0.951 5236 Q HN 0.542 nan 8.270 nan 0.000 0.469 5237 T N 0.645 115.146 114.554 -0.087 0.000 2.668 5237 T HA -0.155 4.196 4.350 0.001 0.000 0.262 5237 T C 1.664 176.348 174.700 -0.026 0.000 1.045 5237 T CA 1.335 63.442 62.100 0.012 0.000 1.152 5237 T CB -0.126 68.765 68.868 0.037 0.000 0.864 5237 T HN 0.413 nan 8.240 nan 0.000 0.419 5238 E N 0.939 121.111 120.200 -0.046 0.000 2.153 5238 E HA -0.139 4.211 4.350 0.001 0.000 0.194 5238 E C 2.170 178.723 176.600 -0.078 0.000 0.988 5238 E CA 1.083 57.459 56.400 -0.041 0.000 0.811 5238 E CB -0.056 29.621 29.700 -0.039 0.000 0.746 5238 E HN 0.372 nan 8.360 nan 0.000 0.466 5239 S N 0.339 115.941 115.700 -0.162 0.000 2.378 5239 S HA -0.210 4.260 4.470 0.001 0.000 0.221 5239 S C 1.664 176.167 174.600 -0.162 0.000 1.037 5239 S CA 1.793 59.864 58.200 -0.216 0.000 1.069 5239 S CB -0.757 62.223 63.200 -0.367 0.000 1.006 5239 S HN 0.552 nan 8.310 nan 0.000 0.423 5240 H N 1.425 120.488 119.070 -0.011 0.000 2.422 5240 H HA 0.049 4.606 4.556 0.001 0.000 0.298 5240 H C 2.345 177.664 175.328 -0.014 0.000 1.098 5240 H CA 0.986 57.026 56.048 -0.013 0.000 1.315 5240 H CB -0.291 29.463 29.762 -0.012 0.000 1.382 5240 H HN 0.437 nan 8.280 nan 0.000 0.523 5241 A N 0.646 123.512 122.820 0.076 0.000 1.902 5241 A HA -0.131 4.190 4.320 0.001 0.000 0.217 5241 A C 2.501 180.094 177.584 0.015 0.000 1.181 5241 A CA 1.627 53.688 52.037 0.040 0.000 0.623 5241 A CB -0.708 18.307 19.000 0.025 0.000 0.818 5241 A HN 0.267 nan 8.150 nan 0.000 0.443 5242 V N -0.522 119.388 119.914 -0.006 0.000 2.667 5242 V HA -0.159 3.962 4.120 0.001 0.000 0.252 5242 V C 2.358 178.446 176.094 -0.009 0.000 1.065 5242 V CA 2.168 64.457 62.300 -0.018 0.000 1.083 5242 V CB -0.483 31.316 31.823 -0.041 0.000 0.692 5242 V HN 0.523 nan 8.190 nan 0.000 0.468 5243 K N -0.299 120.106 120.400 0.007 0.000 2.186 5243 K HA 0.108 4.429 4.320 0.001 0.000 0.202 5243 K C 1.967 178.576 176.600 0.015 0.000 1.052 5243 K CA 0.872 57.169 56.287 0.016 0.000 0.965 5243 K CB -0.085 32.441 32.500 0.044 0.000 0.746 5243 K HN 0.349 nan 8.250 nan 0.000 0.457 5244 I N 0.033 120.616 120.570 0.022 0.000 2.179 5244 I HA -0.265 3.906 4.170 0.001 0.000 0.242 5244 I C 2.135 178.250 176.117 -0.003 0.000 1.088 5244 I CA 0.933 62.239 61.300 0.010 0.000 1.357 5244 I CB -0.145 37.863 38.000 0.014 0.000 1.051 5244 I HN -0.008 nan 8.210 nan 0.000 0.409 5245 V N 0.518 120.430 119.914 -0.003 0.000 2.594 5245 V HA -0.198 3.923 4.120 0.001 0.000 0.253 5245 V C 2.274 178.361 176.094 -0.011 0.000 1.069 5245 V CA 1.570 63.865 62.300 -0.008 0.000 1.082 5245 V CB 0.102 31.922 31.823 -0.006 0.000 0.680 5245 V HN 0.227 nan 8.190 nan 0.000 0.469 5246 V N -0.482 119.427 119.914 -0.009 0.000 2.323 5246 V HA -0.112 4.008 4.120 0.001 0.000 0.244 5246 V C 2.612 178.699 176.094 -0.011 0.000 1.041 5246 V CA 1.774 64.068 62.300 -0.010 0.000 1.025 5246 V CB -0.687 31.131 31.823 -0.008 0.000 0.656 5246 V HN 0.491 nan 8.190 nan 0.000 0.451 5247 E N 0.746 120.940 120.200 -0.010 0.000 2.085 5247 E HA -0.189 4.161 4.350 0.001 0.000 0.194 5247 E C 2.346 178.934 176.600 -0.020 0.000 0.994 5247 E CA 1.655 58.047 56.400 -0.013 0.000 0.801 5247 E CB -0.579 29.114 29.700 -0.012 0.000 0.743 5247 E HN 0.557 nan 8.360 nan 0.000 0.453 5248 A N 1.003 123.809 122.820 -0.022 0.000 1.969 5248 A HA -0.014 4.306 4.320 0.001 0.000 0.218 5248 A C 2.342 179.908 177.584 -0.029 0.000 1.169 5248 A CA 1.760 53.779 52.037 -0.030 0.000 0.635 5248 A CB -0.368 18.613 19.000 -0.031 0.000 0.810 5248 A HN 0.251 nan 8.150 nan 0.000 0.445 5249 A N -0.425 122.380 122.820 -0.025 0.000 1.929 5249 A HA -0.088 4.233 4.320 0.001 0.000 0.216 5249 A C 2.224 179.793 177.584 -0.026 0.000 1.176 5249 A CA 1.399 53.419 52.037 -0.028 0.000 0.628 5249 A CB -0.455 18.530 19.000 -0.025 0.000 0.816 5249 A HN 0.505 nan 8.150 nan 0.000 0.444 5250 R N -0.905 119.582 120.500 -0.021 0.000 2.083 5250 R HA -0.095 4.245 4.340 0.001 0.000 0.237 5250 R C 1.860 178.148 176.300 -0.020 0.000 1.137 5250 R CA 1.112 57.201 56.100 -0.018 0.000 0.951 5250 R CB -0.164 30.128 30.300 -0.014 0.000 0.851 5250 R HN 0.175 nan 8.270 nan 0.000 0.434 5251 R N 0.598 121.083 120.500 -0.024 0.000 2.339 5251 R HA 0.003 4.343 4.340 0.001 0.000 0.199 5251 R C 1.031 177.315 176.300 -0.027 0.000 1.018 5251 R CA 0.691 56.775 56.100 -0.026 0.000 1.036 5251 R CB -0.087 30.193 30.300 -0.033 0.000 0.899 5251 R HN 0.323 nan 8.270 nan 0.000 0.473 5252 L N -0.803 120.403 121.223 -0.027 0.000 3.086 5252 L HA 0.246 4.587 4.340 0.001 0.000 0.274 5252 L C 0.472 177.326 176.870 -0.027 0.000 1.184 5252 L CA -0.189 54.635 54.840 -0.028 0.000 1.002 5252 L CB 0.386 42.425 42.059 -0.033 0.000 1.383 5252 L HN -0.083 nan 8.230 nan 0.000 0.582 5253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 5253 L HA 0.000 4.340 4.340 0.001 0.000 0.249 5253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 5253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502