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 1vsy_1_Z DATA FIRST_RESID 5001 DATA SEQUENCE TTTLAFRFQG GIIVAVDSRA TAGNWVASQT VKRVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTRKEGP TIYYVDSDGT RLKGDIFCVG SGQTFAYGVL DSNYKWDLSV DATA SEQUENCE EDALYLGKRS ILAAAHRDAY SGGSVNLYHV TEDGWIYHGN HDVGELFWKV DATA SEQUENCE KEEEGSFNNV IG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5001 T C 0.000 174.752 174.700 0.086 0.000 1.109 5001 T CA 0.000 62.146 62.100 0.076 0.000 1.349 5001 T CB 0.000 68.898 68.868 0.050 0.000 0.612 5002 T N 2.923 117.521 114.554 0.073 0.000 2.847 5002 T HA 0.744 5.094 4.350 -0.000 0.000 0.291 5002 T C -0.221 174.511 174.700 0.053 0.000 0.998 5002 T CA -0.726 61.420 62.100 0.076 0.000 0.967 5002 T CB 1.347 70.269 68.868 0.089 0.000 0.954 5002 T HN 0.862 nan 8.240 nan 0.000 0.441 5003 T N 2.612 117.197 114.554 0.051 0.000 2.886 5003 T HA 0.808 5.158 4.350 -0.000 0.000 0.292 5003 T C -0.976 173.747 174.700 0.039 0.000 1.012 5003 T CA -0.956 61.170 62.100 0.043 0.000 0.982 5003 T CB 1.378 70.273 68.868 0.045 0.000 1.018 5003 T HN 0.487 nan 8.240 nan 0.000 0.451 5004 L N 0.199 121.446 121.223 0.041 0.000 2.466 5004 L HA 1.019 5.359 4.340 -0.000 0.000 0.258 5004 L C -1.466 175.462 176.870 0.096 0.000 0.973 5004 L CA -1.302 53.564 54.840 0.043 0.000 0.826 5004 L CB 0.982 43.036 42.059 -0.009 0.000 1.372 5004 L HN 1.206 nan 8.230 nan 0.000 0.409 5005 A N 2.694 125.599 122.820 0.141 0.000 2.520 5005 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 5005 A C -1.473 176.238 177.584 0.211 0.000 1.051 5005 A CA -0.377 51.737 52.037 0.128 0.000 0.690 5005 A CB 1.698 20.763 19.000 0.107 0.000 1.281 5005 A HN 1.251 nan 8.150 nan 0.000 0.402 5006 F N -0.730 119.225 119.950 0.007 0.000 2.654 5006 F HA 0.815 5.342 4.527 -0.001 0.000 0.308 5006 F C -0.544 175.310 175.800 0.090 0.000 1.108 5006 F CA -1.006 56.982 58.000 -0.019 0.000 0.957 5006 F CB 1.217 40.135 39.000 -0.137 0.000 1.309 5006 F HN 0.590 nan 8.300 nan 0.000 0.446 5007 R N 1.744 122.387 120.500 0.239 0.000 2.531 5007 R HA 0.738 5.078 4.340 -0.000 0.000 0.273 5007 R C -1.157 175.269 176.300 0.210 0.000 1.070 5007 R CA -0.315 55.879 56.100 0.155 0.000 1.112 5007 R CB 1.096 31.507 30.300 0.186 0.000 1.049 5007 R HN 0.740 nan 8.270 nan 0.000 0.508 5008 F N -2.079 117.506 119.950 -0.607 0.000 3.052 5008 F HA 0.150 4.677 4.527 -0.000 0.000 0.323 5008 F C 0.895 175.918 175.800 -1.296 0.000 1.178 5008 F CA -1.109 56.177 58.000 -1.190 0.000 0.892 5008 F CB 0.583 39.299 39.000 -0.474 0.000 1.416 5008 F HN 0.374 nan 8.300 nan 0.000 0.488 5009 Q N 1.239 120.233 119.800 -1.343 0.000 2.096 5009 Q HA -0.092 4.247 4.340 -0.000 0.000 0.208 5009 Q C 1.320 176.955 176.000 -0.608 0.000 0.993 5009 Q CA 2.690 58.128 55.803 -0.609 0.000 0.862 5009 Q CB -0.953 27.674 28.738 -0.185 0.000 0.915 5009 Q HN 1.085 nan 8.270 nan 0.000 0.416 5010 G N -0.806 107.295 108.800 -1.164 0.000 3.314 5010 G HA2 0.431 4.390 3.960 -0.000 0.000 0.238 5010 G HA3 0.431 4.390 3.960 -0.000 0.000 0.238 5010 G C 0.548 174.982 174.900 -0.777 0.000 1.184 5010 G CA 0.484 45.109 45.100 -0.791 0.000 0.806 5010 G HN 0.794 nan 8.290 nan 0.000 0.536 5011 G N -0.052 108.119 108.800 -1.048 0.000 2.637 5011 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.211 5011 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.211 5011 G C -0.656 174.022 174.900 -0.371 0.000 1.213 5011 G CA -0.331 44.373 45.100 -0.661 0.000 1.207 5011 G HN 0.511 nan 8.290 nan 0.000 0.559 5012 I N 1.281 121.850 120.570 -0.002 0.000 2.619 5012 I HA 0.498 4.668 4.170 -0.000 0.000 0.292 5012 I C -0.642 175.545 176.117 0.118 0.000 1.100 5012 I CA -0.935 60.400 61.300 0.059 0.000 1.043 5012 I CB 2.007 40.006 38.000 -0.002 0.000 1.239 5012 I HN 0.313 nan 8.210 nan 0.000 0.420 5013 I N 6.193 126.595 120.570 -0.279 0.000 2.392 5013 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 5013 I C -0.151 175.810 176.117 -0.260 0.000 0.985 5013 I CA -0.722 60.358 61.300 -0.367 0.000 1.221 5013 I CB 1.815 39.297 38.000 -0.863 0.000 1.366 5013 I HN 0.135 nan 8.210 nan 0.000 0.467 5014 V N 4.900 124.792 119.914 -0.037 0.000 2.656 5014 V HA 0.853 4.973 4.120 -0.000 0.000 0.307 5014 V C -0.148 175.994 176.094 0.079 0.000 1.051 5014 V CA -0.599 61.711 62.300 0.017 0.000 0.893 5014 V CB 1.883 33.709 31.823 0.006 0.000 0.999 5014 V HN 0.907 nan 8.190 nan 0.000 0.426 5015 A N 4.150 127.010 122.820 0.067 0.000 2.486 5015 A HA 0.984 5.303 4.320 -0.000 0.000 0.300 5015 A C -0.967 176.648 177.584 0.051 0.000 1.048 5015 A CA -0.485 51.593 52.037 0.069 0.000 0.696 5015 A CB 2.140 21.169 19.000 0.049 0.000 1.278 5015 A HN 1.605 nan 8.150 nan 0.000 0.405 5016 V N -0.351 119.592 119.914 0.047 0.000 3.159 5016 V HA 0.769 4.889 4.120 -0.000 0.000 0.308 5016 V C -0.337 175.770 176.094 0.021 0.000 1.190 5016 V CA -0.471 61.849 62.300 0.034 0.000 1.037 5016 V CB 1.788 33.630 31.823 0.031 0.000 1.060 5016 V HN 1.066 nan 8.190 nan 0.000 0.437 5017 D N 1.053 121.465 120.400 0.019 0.000 2.430 5017 D HA 0.419 5.059 4.640 -0.000 0.000 0.285 5017 D C 0.493 176.799 176.300 0.009 0.000 1.210 5017 D CA 0.336 54.342 54.000 0.009 0.000 1.080 5017 D CB 1.802 42.610 40.800 0.013 0.000 1.134 5017 D HN 1.301 nan 8.370 nan 0.000 0.562 5018 S N -2.233 113.467 115.700 0.001 0.000 2.927 5018 S HA 0.110 4.580 4.470 -0.000 0.000 0.246 5018 S C 0.251 174.842 174.600 -0.016 0.000 0.907 5018 S CA -0.705 57.494 58.200 -0.002 0.000 1.326 5018 S CB 0.031 63.232 63.200 0.002 0.000 1.216 5018 S HN 0.547 nan 8.310 nan 0.000 0.652 5019 R N 1.539 122.029 120.500 -0.016 0.000 2.410 5019 R HA 0.752 5.092 4.340 -0.000 0.000 0.288 5019 R C -0.757 175.529 176.300 -0.025 0.000 1.051 5019 R CA 0.284 56.367 56.100 -0.030 0.000 1.021 5019 R CB 0.983 31.271 30.300 -0.020 0.000 1.032 5019 R HN 0.405 nan 8.270 nan 0.000 0.481 5020 A N 2.709 125.495 122.820 -0.056 0.000 2.381 5020 A HA 0.456 4.776 4.320 -0.000 0.000 0.299 5020 A C -0.955 176.571 177.584 -0.096 0.000 1.049 5020 A CA -0.702 51.301 52.037 -0.056 0.000 0.715 5020 A CB 1.628 20.597 19.000 -0.052 0.000 1.222 5020 A HN 0.792 nan 8.150 nan 0.000 0.428 5021 T N -0.813 113.699 114.554 -0.070 0.000 2.887 5021 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 5021 T C -0.186 174.486 174.700 -0.047 0.000 1.021 5021 T CA -0.065 61.988 62.100 -0.077 0.000 1.000 5021 T CB 1.908 70.786 68.868 0.016 0.000 1.034 5021 T HN 1.681 nan 8.240 nan 0.000 0.467 5022 A N 1.786 124.625 122.820 0.032 0.000 3.056 5022 A HA 0.811 5.131 4.320 -0.000 0.000 0.328 5022 A C 1.213 178.889 177.584 0.154 0.000 1.233 5022 A CA 0.103 52.217 52.037 0.128 0.000 0.965 5022 A CB -1.084 18.089 19.000 0.287 0.000 1.123 5022 A HN 2.130 nan 8.150 nan 0.000 0.502 5023 G N 1.602 110.431 108.800 0.048 0.000 2.603 5023 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.245 5023 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.245 5023 G C 0.619 175.624 174.900 0.174 0.000 1.195 5023 G CA 0.229 45.374 45.100 0.075 0.000 0.953 5023 G HN 0.510 nan 8.290 nan 0.000 0.566 5024 N N 0.591 119.420 118.700 0.215 0.000 2.422 5024 N HA 0.085 4.825 4.740 -0.000 0.000 0.181 5024 N C 0.684 176.347 175.510 0.255 0.000 1.080 5024 N CA 0.899 54.091 53.050 0.237 0.000 0.893 5024 N CB 0.062 38.653 38.487 0.173 0.000 0.973 5024 N HN 0.612 nan 8.380 nan 0.000 0.456 5025 W N 2.025 123.365 121.300 0.067 0.000 2.351 5025 W HA 0.397 5.057 4.660 -0.001 0.000 0.311 5025 W C -1.291 175.258 176.519 0.050 0.000 1.168 5025 W CA -0.569 56.803 57.345 0.045 0.000 1.200 5025 W CB 0.797 30.272 29.460 0.026 0.000 1.221 5025 W HN -0.408 nan 8.180 nan 0.000 0.519 5026 V N 7.914 127.453 119.914 -0.626 0.000 2.334 5026 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 5026 V C 1.028 176.346 176.094 -1.293 0.000 1.040 5026 V CA 0.179 62.064 62.300 -0.692 0.000 0.866 5026 V CB 0.243 31.846 31.823 -0.367 0.000 1.019 5026 V HN 0.791 nan 8.190 nan 0.000 0.468 5027 A N 3.729 125.940 122.820 -1.015 0.000 2.030 5027 A HA 0.359 4.678 4.320 -0.000 0.000 0.215 5027 A C 1.081 178.455 177.584 -0.349 0.000 1.164 5027 A CA 0.877 52.439 52.037 -0.792 0.000 0.697 5027 A CB 0.247 19.126 19.000 -0.202 0.000 0.827 5027 A HN 0.760 nan 8.150 nan 0.000 0.457 5028 S N -1.884 113.652 115.700 -0.274 0.000 2.547 5028 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 5028 S C -0.978 173.545 174.600 -0.129 0.000 1.150 5028 S CA -0.519 57.593 58.200 -0.147 0.000 0.850 5028 S CB 1.185 64.342 63.200 -0.073 0.000 1.118 5028 S HN 0.294 nan 8.310 nan 0.000 0.461 5029 Q N 1.421 121.169 119.800 -0.088 0.000 2.112 5029 Q HA 0.159 4.498 4.340 -0.000 0.000 0.222 5029 Q C -0.023 175.959 176.000 -0.030 0.000 0.798 5029 Q CA 0.034 55.800 55.803 -0.062 0.000 1.060 5029 Q CB 1.092 29.792 28.738 -0.064 0.000 1.184 5029 Q HN 0.761 nan 8.270 nan 0.000 0.475 5030 T N -2.242 112.298 114.554 -0.024 0.000 3.213 5030 T HA 0.419 4.768 4.350 -0.000 0.000 0.240 5030 T C -0.111 174.588 174.700 -0.002 0.000 1.033 5030 T CA -0.313 61.785 62.100 -0.003 0.000 1.087 5030 T CB -0.054 68.815 68.868 0.002 0.000 1.119 5030 T HN -0.162 nan 8.240 nan 0.000 0.571 5031 V N 1.749 121.660 119.914 -0.005 0.000 2.370 5031 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 5031 V C 0.170 176.265 176.094 0.002 0.000 1.023 5031 V CA -1.047 61.250 62.300 -0.005 0.000 0.857 5031 V CB 1.479 33.294 31.823 -0.013 0.000 0.985 5031 V HN 0.434 nan 8.190 nan 0.000 0.443 5032 K N 4.397 124.795 120.400 -0.003 0.000 2.110 5032 K HA 0.243 4.563 4.320 -0.000 0.000 0.260 5032 K C 1.153 177.737 176.600 -0.027 0.000 1.126 5032 K CA 0.177 56.458 56.287 -0.010 0.000 1.005 5032 K CB -0.094 32.390 32.500 -0.028 0.000 1.336 5032 K HN 0.410 nan 8.250 nan 0.000 0.369 5033 R N 0.772 121.264 120.500 -0.014 0.000 2.313 5033 R HA 0.062 4.402 4.340 -0.000 0.000 0.199 5033 R C -0.172 176.090 176.300 -0.063 0.000 0.958 5033 R CA 0.220 56.306 56.100 -0.024 0.000 1.047 5033 R CB 0.307 30.605 30.300 -0.002 0.000 0.955 5033 R HN 0.140 nan 8.270 nan 0.000 0.481 5034 V N 1.937 121.786 119.914 -0.108 0.000 2.409 5034 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 5034 V C -0.122 175.765 176.094 -0.345 0.000 1.020 5034 V CA -0.640 61.498 62.300 -0.270 0.000 0.848 5034 V CB 2.082 33.641 31.823 -0.439 0.000 0.990 5034 V HN 0.067 nan 8.190 nan 0.000 0.430 5035 I N 4.378 124.755 120.570 -0.321 0.000 2.306 5035 I HA 0.285 4.454 4.170 -0.000 0.000 0.288 5035 I C 0.490 176.410 176.117 -0.328 0.000 1.036 5035 I CA -0.266 60.885 61.300 -0.249 0.000 1.221 5035 I CB 1.013 38.934 38.000 -0.131 0.000 1.385 5035 I HN 0.643 nan 8.210 nan 0.000 0.472 5036 E N 6.697 126.692 120.200 -0.340 0.000 1.795 5036 E HA 0.069 4.419 4.350 -0.000 0.000 0.261 5036 E C 0.887 177.464 176.600 -0.039 0.000 1.238 5036 E CA -0.007 56.218 56.400 -0.291 0.000 1.001 5036 E CB 0.536 30.130 29.700 -0.177 0.000 1.065 5036 E HN 0.641 nan 8.360 nan 0.000 0.418 5037 I N 2.145 122.702 120.570 -0.023 0.000 2.133 5037 I HA -0.239 3.930 4.170 -0.000 0.000 0.238 5037 I C 0.924 177.102 176.117 0.101 0.000 1.074 5037 I CA 1.088 62.408 61.300 0.034 0.000 1.342 5037 I CB -0.178 37.843 38.000 0.035 0.000 1.053 5037 I HN 0.521 nan 8.210 nan 0.000 0.404 5038 N N -1.343 117.475 118.700 0.198 0.000 2.934 5038 N HA 0.222 4.962 4.740 -0.000 0.000 0.253 5038 N C -2.631 173.093 175.510 0.355 0.000 1.466 5038 N CA -1.701 51.488 53.050 0.231 0.000 0.858 5038 N CB 0.594 39.193 38.487 0.186 0.000 1.459 5038 N HN -0.337 nan 8.380 nan 0.000 0.532 5039 P HA 0.150 nan 4.420 nan 0.000 0.239 5039 P C -0.230 176.751 177.300 -0.531 0.000 1.184 5039 P CA 0.949 63.841 63.100 -0.348 0.000 0.760 5039 P CB -0.170 31.141 31.700 -0.647 0.000 0.884 5040 F N -2.052 117.979 119.950 0.135 0.000 2.682 5040 F HA 0.280 4.807 4.527 -0.000 0.000 0.308 5040 F C 0.849 176.808 175.800 0.265 0.000 1.093 5040 F CA -0.035 58.060 58.000 0.160 0.000 1.244 5040 F CB 0.430 39.474 39.000 0.074 0.000 1.052 5040 F HN -0.273 nan 8.300 nan 0.000 0.573 5041 L N 1.322 122.811 121.223 0.443 0.000 2.422 5041 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 5041 L C -0.972 175.962 176.870 0.106 0.000 0.984 5041 L CA -0.718 54.277 54.840 0.259 0.000 0.819 5041 L CB 2.823 44.989 42.059 0.179 0.000 1.330 5041 L HN -0.170 nan 8.230 nan 0.000 0.410 5042 L N 1.281 122.490 121.223 -0.023 0.000 2.354 5042 L HA 0.850 5.189 4.340 -0.000 0.000 0.269 5042 L C 0.080 176.871 176.870 -0.132 0.000 1.005 5042 L CA -0.594 54.112 54.840 -0.223 0.000 0.819 5042 L CB 2.269 44.083 42.059 -0.408 0.000 1.311 5042 L HN 0.692 nan 8.230 nan 0.000 0.423 5043 G N -0.291 108.411 108.800 -0.165 0.000 2.481 5043 G HA2 0.639 4.598 3.960 -0.000 0.000 0.315 5043 G HA3 0.639 4.598 3.960 -0.000 0.000 0.315 5043 G C -0.845 173.981 174.900 -0.124 0.000 1.231 5043 G CA -0.414 44.630 45.100 -0.094 0.000 0.968 5043 G HN 0.483 nan 8.290 nan 0.000 0.482 5044 T N -0.426 114.089 114.554 -0.066 0.000 2.772 5044 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 5044 T C 0.291 174.977 174.700 -0.023 0.000 0.994 5044 T CA -0.630 61.438 62.100 -0.053 0.000 0.951 5044 T CB 1.279 70.138 68.868 -0.015 0.000 0.933 5044 T HN 0.546 nan 8.240 nan 0.000 0.447 5045 M N 3.703 123.286 119.600 -0.029 0.000 2.246 5045 M HA 0.468 4.948 4.480 -0.000 0.000 0.350 5045 M C -0.520 175.786 176.300 0.010 0.000 1.406 5045 M CA 0.282 55.578 55.300 -0.007 0.000 1.089 5045 M CB -0.264 32.328 32.600 -0.013 0.000 1.782 5045 M HN 1.016 nan 8.290 nan 0.000 0.457 5046 A N 4.182 127.014 122.820 0.020 0.000 2.534 5046 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 5046 A C -0.080 177.523 177.584 0.031 0.000 1.054 5046 A CA 0.052 52.108 52.037 0.032 0.000 0.858 5046 A CB 0.422 19.454 19.000 0.053 0.000 1.333 5046 A HN 1.386 nan 8.150 nan 0.000 0.391 5047 G N 1.317 110.132 108.800 0.025 0.000 2.979 5047 G HA2 0.380 4.340 3.960 -0.000 0.000 0.238 5047 G HA3 0.380 4.340 3.960 -0.000 0.000 0.238 5047 G C 0.849 175.753 174.900 0.008 0.000 1.805 5047 G CA 0.267 45.378 45.100 0.019 0.000 1.389 5047 G HN 2.327 nan 8.290 nan 0.000 0.517 5048 G N 0.329 109.135 108.800 0.011 0.000 2.335 5048 G HA2 0.718 4.678 3.960 -0.000 0.000 0.314 5048 G HA3 0.718 4.678 3.960 -0.000 0.000 0.314 5048 G C 0.978 175.884 174.900 0.009 0.000 1.129 5048 G CA 1.257 46.360 45.100 0.006 0.000 0.912 5048 G HN 1.633 nan 8.290 nan 0.000 0.443 5049 A N 3.219 126.038 122.820 -0.002 0.000 1.849 5049 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 5049 A C 2.767 180.353 177.584 0.003 0.000 1.202 5049 A CA 2.795 54.831 52.037 -0.001 0.000 0.629 5049 A CB -0.887 18.108 19.000 -0.008 0.000 0.834 5049 A HN 1.283 nan 8.150 nan 0.000 0.447 5050 A N -0.548 122.266 122.820 -0.011 0.000 1.841 5050 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 5050 A C 1.750 179.337 177.584 0.006 0.000 1.195 5050 A CA 1.925 53.950 52.037 -0.021 0.000 0.611 5050 A CB -0.911 18.043 19.000 -0.077 0.000 0.835 5050 A HN 0.460 nan 8.150 nan 0.000 0.443 5051 D N -0.547 119.861 120.400 0.013 0.000 2.244 5051 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 5051 D C 1.891 178.315 176.300 0.207 0.000 1.006 5051 D CA 1.479 55.549 54.000 0.117 0.000 0.888 5051 D CB -0.513 40.352 40.800 0.107 0.000 0.912 5051 D HN 0.472 nan 8.370 nan 0.000 0.452 5052 C N -0.586 118.784 119.300 0.117 0.000 2.576 5052 C HA -0.000 4.459 4.460 -0.000 0.000 0.281 5052 C C 2.683 177.731 174.990 0.097 0.000 1.292 5052 C CA 0.110 59.194 59.018 0.110 0.000 1.697 5052 C CB -0.903 26.867 27.740 0.051 0.000 2.109 5052 C HN 0.373 nan 8.230 nan 0.000 0.497 5053 Q N -0.338 119.497 119.800 0.057 0.000 2.133 5053 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 5053 Q C 1.875 177.896 176.000 0.035 0.000 0.991 5053 Q CA 2.305 58.129 55.803 0.034 0.000 0.867 5053 Q CB -0.296 28.459 28.738 0.028 0.000 0.911 5053 Q HN 0.732 nan 8.270 nan 0.000 0.417 5054 F N -1.408 118.462 119.950 -0.134 0.000 2.074 5054 F HA -0.139 4.388 4.527 -0.001 0.000 0.293 5054 F C 1.338 177.001 175.800 -0.229 0.000 1.116 5054 F CA 1.466 59.296 58.000 -0.284 0.000 1.212 5054 F CB -0.296 38.380 39.000 -0.540 0.000 0.998 5054 F HN 0.137 nan 8.300 nan 0.000 0.471 5055 W N 0.900 122.286 121.300 0.144 0.000 2.519 5055 W HA -0.022 4.637 4.660 -0.000 0.000 0.266 5055 W C 2.173 178.807 176.519 0.192 0.000 1.253 5055 W CA 0.750 58.165 57.345 0.118 0.000 1.274 5055 W CB -0.214 29.282 29.460 0.060 0.000 1.114 5055 W HN 0.076 nan 8.180 nan 0.000 0.596 5056 E N -0.665 119.696 120.200 0.268 0.000 2.170 5056 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 5056 E C 1.947 178.594 176.600 0.078 0.000 0.981 5056 E CA 1.241 57.739 56.400 0.164 0.000 0.830 5056 E CB -0.310 29.442 29.700 0.086 0.000 0.775 5056 E HN 0.105 nan 8.360 nan 0.000 0.470 5057 T N 0.708 115.265 114.554 0.005 0.000 2.708 5057 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 5057 T C 1.259 175.930 174.700 -0.048 0.000 1.037 5057 T CA 1.296 63.358 62.100 -0.063 0.000 1.146 5057 T CB -0.345 68.433 68.868 -0.151 0.000 0.865 5057 T HN 0.403 nan 8.240 nan 0.000 0.435 5058 W N 1.503 122.637 121.300 -0.276 0.000 2.363 5058 W HA -0.087 4.573 4.660 -0.001 0.000 0.296 5058 W C 1.818 178.323 176.519 -0.023 0.000 1.212 5058 W CA 0.517 57.751 57.345 -0.185 0.000 1.260 5058 W CB -0.575 28.775 29.460 -0.184 0.000 1.131 5058 W HN 0.155 nan 8.180 nan 0.000 0.530 5059 L N 1.600 122.888 121.223 0.109 0.000 2.012 5059 L HA -0.000 4.339 4.340 -0.000 0.000 0.210 5059 L C 2.535 179.284 176.870 -0.202 0.000 1.073 5059 L CA 2.726 57.491 54.840 -0.124 0.000 0.748 5059 L CB -1.534 40.581 42.059 0.093 0.000 0.891 5059 L HN 0.136 nan 8.230 nan 0.000 0.431 5060 G N -1.672 107.072 108.800 -0.094 0.000 2.469 5060 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 5060 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 5060 G C 1.599 176.430 174.900 -0.116 0.000 1.136 5060 G CA 1.082 46.140 45.100 -0.069 0.000 0.759 5060 G HN 0.497 nan 8.290 nan 0.000 0.562 5061 S N 0.375 115.961 115.700 -0.191 0.000 2.344 5061 S HA -0.107 4.362 4.470 -0.000 0.000 0.217 5061 S C 2.397 176.840 174.600 -0.262 0.000 1.033 5061 S CA 1.251 59.325 58.200 -0.209 0.000 1.017 5061 S CB -0.282 62.778 63.200 -0.233 0.000 0.941 5061 S HN 0.364 nan 8.310 nan 0.000 0.430 5062 Q N 0.171 119.684 119.800 -0.478 0.000 2.376 5062 Q HA -0.080 4.260 4.340 -0.000 0.000 0.211 5062 Q C 2.294 178.162 176.000 -0.219 0.000 0.986 5062 Q CA 0.687 56.233 55.803 -0.429 0.000 0.886 5062 Q CB -0.930 27.352 28.738 -0.761 0.000 0.927 5062 Q HN 0.546 nan 8.270 nan 0.000 0.457 5063 C N -0.239 118.955 119.300 -0.178 0.000 2.505 5063 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 5063 C C 2.834 177.821 174.990 -0.004 0.000 1.316 5063 C CA 0.323 59.297 59.018 -0.074 0.000 1.720 5063 C CB -0.538 27.168 27.740 -0.057 0.000 2.050 5063 C HN 0.489 nan 8.230 nan 0.000 0.493 5064 R N 0.791 121.274 120.500 -0.027 0.000 2.073 5064 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 5064 R C 1.888 178.181 176.300 -0.012 0.000 1.134 5064 R CA 1.565 57.659 56.100 -0.009 0.000 0.952 5064 R CB -0.907 29.382 30.300 -0.018 0.000 0.850 5064 R HN 0.340 nan 8.270 nan 0.000 0.433 5065 L N 0.025 121.229 121.223 -0.033 0.000 2.129 5065 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 5065 L C 2.116 178.983 176.870 -0.004 0.000 1.087 5065 L CA 2.269 57.092 54.840 -0.028 0.000 0.757 5065 L CB -0.604 41.426 42.059 -0.049 0.000 0.896 5065 L HN 0.434 nan 8.230 nan 0.000 0.434 5066 H N -1.282 117.743 119.070 -0.075 0.000 2.482 5066 H HA -0.010 4.545 4.556 -0.000 0.000 0.286 5066 H C 2.025 177.321 175.328 -0.054 0.000 1.017 5066 H CA 1.328 57.338 56.048 -0.063 0.000 1.322 5066 H CB 0.315 30.035 29.762 -0.070 0.000 1.426 5066 H HN 0.435 nan 8.280 nan 0.000 0.546 5067 E N 0.115 120.317 120.200 0.002 0.000 2.158 5067 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 5067 E C 1.962 178.510 176.600 -0.087 0.000 0.982 5067 E CA 0.709 57.080 56.400 -0.047 0.000 0.823 5067 E CB 0.223 29.917 29.700 -0.010 0.000 0.766 5067 E HN 0.498 nan 8.360 nan 0.000 0.468 5068 L N 0.250 121.431 121.223 -0.071 0.000 2.109 5068 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 5068 L C 2.566 179.383 176.870 -0.088 0.000 1.086 5068 L CA 0.863 55.665 54.840 -0.064 0.000 0.760 5068 L CB -0.174 41.859 42.059 -0.044 0.000 0.910 5068 L HN -0.009 nan 8.230 nan 0.000 0.437 5069 R N -0.237 120.188 120.500 -0.125 0.000 2.240 5069 R HA -0.038 4.302 4.340 -0.000 0.000 0.203 5069 R C 1.086 177.284 176.300 -0.169 0.000 1.011 5069 R CA 0.714 56.735 56.100 -0.133 0.000 1.007 5069 R CB 0.396 30.616 30.300 -0.135 0.000 0.911 5069 R HN 0.289 nan 8.270 nan 0.000 0.468 5070 E N -0.608 119.458 120.200 -0.223 0.000 2.676 5070 E HA 0.050 4.400 4.350 -0.000 0.000 0.222 5070 E C -0.318 176.202 176.600 -0.134 0.000 0.968 5070 E CA -0.096 56.180 56.400 -0.207 0.000 1.090 5070 E CB 1.075 30.572 29.700 -0.338 0.000 1.066 5070 E HN 0.020 nan 8.360 nan 0.000 0.496 5071 K N 1.333 121.666 120.400 -0.111 0.000 2.905 5071 K HA -0.222 4.097 4.320 -0.000 0.000 0.256 5071 K C 0.037 176.593 176.600 -0.073 0.000 1.008 5071 K CA 1.080 57.321 56.287 -0.077 0.000 0.752 5071 K CB -0.707 31.758 32.500 -0.059 0.000 1.216 5071 K HN 0.149 nan 8.250 nan 0.000 0.479 5072 E N 0.063 120.214 120.200 -0.083 0.000 2.343 5072 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 5072 E C -0.830 175.745 176.600 -0.041 0.000 0.910 5072 E CA -0.883 55.479 56.400 -0.063 0.000 0.757 5072 E CB 1.484 31.156 29.700 -0.046 0.000 1.218 5072 E HN 0.117 nan 8.360 nan 0.000 0.435 5073 R N 2.085 122.539 120.500 -0.076 0.000 2.585 5073 R HA 0.102 4.441 4.340 -0.000 0.000 0.275 5073 R C 0.505 176.807 176.300 0.004 0.000 1.018 5073 R CA 0.247 56.290 56.100 -0.094 0.000 1.072 5073 R CB 0.319 30.482 30.300 -0.229 0.000 0.953 5073 R HN 0.471 nan 8.270 nan 0.000 0.419 5074 I N 2.374 122.964 120.570 0.035 0.000 2.529 5074 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 5074 I C 0.238 176.336 176.117 -0.032 0.000 1.082 5074 I CA 0.119 61.419 61.300 0.001 0.000 1.406 5074 I CB 0.945 38.873 38.000 -0.120 0.000 1.405 5074 I HN 0.673 nan 8.210 nan 0.000 0.548 5075 S N 5.648 121.327 115.700 -0.034 0.000 2.565 5075 S HA 0.158 4.628 4.470 -0.000 0.000 0.274 5075 S C 1.147 175.754 174.600 0.012 0.000 1.309 5075 S CA -0.888 57.318 58.200 0.010 0.000 1.043 5075 S CB 1.676 64.892 63.200 0.025 0.000 0.939 5075 S HN 0.558 nan 8.310 nan 0.000 0.504 5076 V N 3.056 123.023 119.914 0.088 0.000 2.317 5076 V HA -0.286 3.833 4.120 -0.000 0.000 0.251 5076 V C 2.968 179.083 176.094 0.035 0.000 1.065 5076 V CA 2.460 64.836 62.300 0.127 0.000 1.049 5076 V CB -1.893 30.083 31.823 0.256 0.000 0.651 5076 V HN 1.050 nan 8.190 nan 0.000 0.450 5077 A N -0.101 122.762 122.820 0.071 0.000 1.917 5077 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 5077 A C 2.350 179.761 177.584 -0.289 0.000 1.182 5077 A CA 2.485 54.422 52.037 -0.167 0.000 0.633 5077 A CB -0.689 18.353 19.000 0.070 0.000 0.819 5077 A HN 0.642 nan 8.150 nan 0.000 0.448 5078 A N -0.977 121.745 122.820 -0.164 0.000 2.030 5078 A HA 0.448 4.768 4.320 -0.000 0.000 0.215 5078 A C 2.393 179.858 177.584 -0.198 0.000 1.164 5078 A CA 1.333 53.260 52.037 -0.183 0.000 0.697 5078 A CB -0.745 18.145 19.000 -0.182 0.000 0.827 5078 A HN 0.947 nan 8.150 nan 0.000 0.457 5079 A N 0.746 123.463 122.820 -0.171 0.000 1.883 5079 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 5079 A C 2.557 180.070 177.584 -0.119 0.000 1.186 5079 A CA 2.509 54.466 52.037 -0.134 0.000 0.624 5079 A CB -0.983 17.976 19.000 -0.068 0.000 0.822 5079 A HN 0.970 nan 8.150 nan 0.000 0.444 5080 S N -0.271 115.326 115.700 -0.172 0.000 2.371 5080 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 5080 S C 1.878 176.362 174.600 -0.193 0.000 1.029 5080 S CA 1.598 59.684 58.200 -0.190 0.000 0.978 5080 S CB -0.326 62.675 63.200 -0.332 0.000 0.833 5080 S HN 0.515 nan 8.310 nan 0.000 0.466 5081 K N 0.964 121.218 120.400 -0.243 0.000 2.362 5081 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 5081 K C 1.757 178.310 176.600 -0.078 0.000 1.046 5081 K CA 0.904 57.090 56.287 -0.169 0.000 0.952 5081 K CB -0.370 32.024 32.500 -0.177 0.000 0.753 5081 K HN 0.532 nan 8.250 nan 0.000 0.466 5082 I N 0.069 120.604 120.570 -0.057 0.000 2.286 5082 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 5082 I C 1.944 178.138 176.117 0.129 0.000 1.104 5082 I CA 0.497 61.815 61.300 0.029 0.000 1.397 5082 I CB -0.079 37.914 38.000 -0.011 0.000 1.072 5082 I HN 0.220 nan 8.210 nan 0.000 0.417 5083 L N 0.228 121.509 121.223 0.097 0.000 2.044 5083 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 5083 L C 2.704 179.580 176.870 0.011 0.000 1.075 5083 L CA 2.041 56.957 54.840 0.126 0.000 0.747 5083 L CB -0.639 41.477 42.059 0.096 0.000 0.903 5083 L HN 0.207 nan 8.230 nan 0.000 0.435 5084 S N -0.429 115.253 115.700 -0.030 0.000 2.374 5084 S HA -0.291 4.178 4.470 -0.000 0.000 0.227 5084 S C 1.853 176.449 174.600 -0.008 0.000 1.037 5084 S CA 2.243 60.414 58.200 -0.049 0.000 1.024 5084 S CB -0.788 62.361 63.200 -0.084 0.000 0.861 5084 S HN 0.717 nan 8.310 nan 0.000 0.456 5085 N N 0.610 119.314 118.700 0.008 0.000 2.216 5085 N HA 0.029 4.769 4.740 -0.000 0.000 0.183 5085 N C 1.886 177.423 175.510 0.046 0.000 1.017 5085 N CA 0.997 54.076 53.050 0.048 0.000 0.861 5085 N CB -0.200 38.312 38.487 0.040 0.000 0.986 5085 N HN 0.321 nan 8.380 nan 0.000 0.428 5086 L N 1.120 122.344 121.223 0.002 0.000 2.093 5086 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 5086 L C 1.869 178.612 176.870 -0.210 0.000 1.085 5086 L CA 1.462 56.220 54.840 -0.137 0.000 0.755 5086 L CB -0.608 41.276 42.059 -0.291 0.000 0.904 5086 L HN 0.039 nan 8.230 nan 0.000 0.435 5087 V N -0.643 119.155 119.914 -0.192 0.000 2.488 5087 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 5087 V C 2.304 178.381 176.094 -0.029 0.000 1.046 5087 V CA 1.285 63.464 62.300 -0.201 0.000 1.053 5087 V CB -0.460 31.245 31.823 -0.195 0.000 0.679 5087 V HN 0.580 nan 8.190 nan 0.000 0.458 5088 Y N 0.437 120.680 120.300 -0.096 0.000 2.421 5088 Y HA -0.177 4.372 4.550 -0.000 0.000 0.292 5088 Y C 2.464 178.323 175.900 -0.068 0.000 1.136 5088 Y CA 1.662 59.722 58.100 -0.067 0.000 1.255 5088 Y CB -0.103 38.321 38.460 -0.059 0.000 0.991 5088 Y HN 0.282 nan 8.280 nan 0.000 0.552 5089 Q N -1.018 118.717 119.800 -0.109 0.000 2.167 5089 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 5089 Q C 0.228 176.026 176.000 -0.337 0.000 0.970 5089 Q CA 1.172 56.828 55.803 -0.245 0.000 0.855 5089 Q CB -0.096 28.517 28.738 -0.208 0.000 0.911 5089 Q HN 0.610 nan 8.270 nan 0.000 0.438 5090 Y N 0.460 120.599 120.300 -0.269 0.000 2.811 5090 Y HA 0.193 4.743 4.550 -0.000 0.000 0.330 5090 Y C -0.163 175.619 175.900 -0.197 0.000 1.081 5090 Y CA -0.352 57.616 58.100 -0.221 0.000 1.408 5090 Y CB 0.186 38.512 38.460 -0.224 0.000 1.235 5090 Y HN -0.168 nan 8.280 nan 0.000 0.529 5091 K N 0.535 120.846 120.400 -0.148 0.000 2.416 5091 K HA 0.298 4.618 4.320 -0.000 0.000 0.283 5091 K C 1.126 177.680 176.600 -0.076 0.000 1.037 5091 K CA 0.878 57.086 56.287 -0.131 0.000 0.995 5091 K CB 0.140 32.491 32.500 -0.250 0.000 0.938 5091 K HN 0.556 nan 8.250 nan 0.000 0.475 5092 G N 3.073 111.852 108.800 -0.034 0.000 2.356 5092 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.296 5092 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.296 5092 G C 0.505 175.397 174.900 -0.014 0.000 1.022 5092 G CA 0.438 45.525 45.100 -0.021 0.000 0.961 5092 G HN 0.783 nan 8.290 nan 0.000 0.510 5093 A N -0.773 122.052 122.820 0.009 0.000 2.267 5093 A HA 0.637 4.956 4.320 -0.000 0.000 0.213 5093 A C 2.096 179.694 177.584 0.023 0.000 1.192 5093 A CA 1.359 53.415 52.037 0.031 0.000 0.851 5093 A CB 0.081 19.144 19.000 0.106 0.000 0.881 5093 A HN 2.445 nan 8.150 nan 0.000 0.494 5094 G N -0.726 108.080 108.800 0.009 0.000 2.151 5094 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.156 5094 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.156 5094 G C -0.093 174.804 174.900 -0.006 0.000 1.017 5094 G CA -0.137 44.963 45.100 -0.000 0.000 0.686 5094 G HN 0.303 nan 8.290 nan 0.000 0.503 5095 L N 1.015 122.232 121.223 -0.010 0.000 2.397 5095 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 5095 L C 0.729 177.592 176.870 -0.011 0.000 1.148 5095 L CA 0.241 55.068 54.840 -0.021 0.000 0.825 5095 L CB 1.623 43.645 42.059 -0.062 0.000 1.117 5095 L HN 0.292 nan 8.230 nan 0.000 0.456 5096 S N 5.706 121.405 115.700 -0.002 0.000 2.774 5096 S HA 0.700 5.170 4.470 -0.000 0.000 0.297 5096 S C -0.718 173.888 174.600 0.010 0.000 1.143 5096 S CA -0.774 57.427 58.200 0.002 0.000 1.090 5096 S CB 0.499 63.700 63.200 0.001 0.000 1.019 5096 S HN 0.576 nan 8.310 nan 0.000 0.482 5097 M N 2.810 122.410 119.600 0.001 0.000 2.413 5097 M HA 0.761 5.241 4.480 -0.000 0.000 0.287 5097 M C -0.668 175.614 176.300 -0.031 0.000 1.186 5097 M CA -0.776 54.523 55.300 -0.001 0.000 0.927 5097 M CB 1.707 34.316 32.600 0.015 0.000 1.715 5097 M HN 0.532 nan 8.290 nan 0.000 0.478 5098 G N 1.195 109.985 108.800 -0.016 0.000 2.883 5098 G HA2 0.590 4.550 3.960 -0.000 0.000 0.285 5098 G HA3 0.590 4.550 3.960 -0.000 0.000 0.285 5098 G C -1.594 173.302 174.900 -0.006 0.000 1.526 5098 G CA -0.369 44.718 45.100 -0.022 0.000 1.062 5098 G HN 0.844 nan 8.290 nan 0.000 0.550 5099 T N 1.435 115.912 114.554 -0.128 0.000 2.909 5099 T HA 0.624 4.974 4.350 -0.000 0.000 0.299 5099 T C -0.636 174.031 174.700 -0.055 0.000 1.073 5099 T CA -0.572 61.496 62.100 -0.053 0.000 0.999 5099 T CB 1.262 70.102 68.868 -0.047 0.000 1.098 5099 T HN 0.265 nan 8.240 nan 0.000 0.477 5100 M N 4.868 124.490 119.600 0.036 0.000 2.088 5100 M HA 0.493 4.973 4.480 -0.000 0.000 0.346 5100 M C -0.482 175.854 176.300 0.060 0.000 1.111 5100 M CA -0.524 54.822 55.300 0.077 0.000 1.017 5100 M CB 0.972 33.664 32.600 0.153 0.000 1.568 5100 M HN 0.375 nan 8.290 nan 0.000 0.445 5101 I N 3.198 123.820 120.570 0.087 0.000 2.352 5101 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 5101 I C -0.545 175.656 176.117 0.141 0.000 1.036 5101 I CA -0.329 61.028 61.300 0.094 0.000 1.336 5101 I CB 0.348 38.406 38.000 0.097 0.000 1.407 5101 I HN 0.662 nan 8.210 nan 0.000 0.497 5102 C N 4.936 124.298 119.300 0.102 0.000 2.408 5102 C HA 0.932 5.392 4.460 -0.000 0.000 0.321 5102 C C 0.591 175.667 174.990 0.145 0.000 1.245 5102 C CA -0.525 58.562 59.018 0.115 0.000 1.523 5102 C CB 0.949 28.730 27.740 0.069 0.000 2.178 5102 C HN 0.998 nan 8.230 nan 0.000 0.488 5103 G N 1.148 110.050 108.800 0.170 0.000 2.698 5103 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 5103 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 5103 G C -2.365 172.687 174.900 0.254 0.000 1.437 5103 G CA -0.161 45.072 45.100 0.222 0.000 0.852 5103 G HN 0.494 nan 8.290 nan 0.000 0.499 5104 Y N 1.923 122.307 120.300 0.140 0.000 2.349 5104 Y HA 0.654 5.204 4.550 -0.000 0.000 0.324 5104 Y C 0.198 176.158 175.900 0.100 0.000 1.005 5104 Y CA -1.267 56.897 58.100 0.107 0.000 1.240 5104 Y CB 1.446 39.958 38.460 0.086 0.000 1.117 5104 Y HN 0.816 nan 8.280 nan 0.000 0.463 5105 T N 1.360 116.114 114.554 0.334 0.000 2.932 5105 T HA 0.415 4.765 4.350 -0.000 0.000 0.289 5105 T C 1.049 175.803 174.700 0.091 0.000 1.039 5105 T CA -0.845 61.335 62.100 0.133 0.000 1.024 5105 T CB 2.360 71.289 68.868 0.102 0.000 1.090 5105 T HN 0.480 nan 8.240 nan 0.000 0.496 5106 R N 1.302 121.807 120.500 0.008 0.000 2.136 5106 R HA -0.171 4.168 4.340 -0.000 0.000 0.242 5106 R C 1.753 178.085 176.300 0.053 0.000 1.131 5106 R CA 2.271 58.372 56.100 0.002 0.000 0.937 5106 R CB -0.749 29.542 30.300 -0.016 0.000 0.863 5106 R HN 0.744 nan 8.270 nan 0.000 0.435 5107 K N -0.235 120.200 120.400 0.059 0.000 2.243 5107 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 5107 K C 1.743 178.398 176.600 0.092 0.000 1.051 5107 K CA 1.602 57.928 56.287 0.065 0.000 0.970 5107 K CB 0.144 32.674 32.500 0.050 0.000 0.755 5107 K HN 0.403 nan 8.250 nan 0.000 0.465 5108 E N -0.068 120.206 120.200 0.123 0.000 2.389 5108 E HA 0.196 4.545 4.350 -0.000 0.000 0.199 5108 E C 0.560 177.258 176.600 0.163 0.000 0.978 5108 E CA 0.177 56.658 56.400 0.136 0.000 0.912 5108 E CB 0.477 30.266 29.700 0.148 0.000 0.907 5108 E HN 0.291 nan 8.360 nan 0.000 0.494 5109 G N 2.070 111.014 108.800 0.240 0.000 2.693 5109 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.226 5109 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.226 5109 G C -2.713 172.283 174.900 0.159 0.000 1.354 5109 G CA -0.940 44.348 45.100 0.313 0.000 0.873 5109 G HN -0.043 nan 8.290 nan 0.000 0.562 5110 P HA 0.405 nan 4.420 nan 0.000 0.267 5110 P C -0.203 177.064 177.300 -0.055 0.000 1.209 5110 P CA 0.617 63.484 63.100 -0.388 0.000 0.763 5110 P CB 1.062 32.444 31.700 -0.529 0.000 0.816 5111 T N 4.653 119.217 114.554 0.017 0.000 2.991 5111 T HA 0.537 4.887 4.350 -0.000 0.000 0.303 5111 T C -0.409 174.335 174.700 0.072 0.000 1.015 5111 T CA -0.299 61.830 62.100 0.048 0.000 1.007 5111 T CB 0.458 69.389 68.868 0.105 0.000 1.034 5111 T HN 0.155 nan 8.240 nan 0.000 0.446 5112 I N 3.561 124.146 120.570 0.026 0.000 2.436 5112 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 5112 I C -1.215 174.942 176.117 0.067 0.000 1.010 5112 I CA -0.894 60.478 61.300 0.120 0.000 1.098 5112 I CB 1.556 39.673 38.000 0.195 0.000 1.266 5112 I HN 0.575 nan 8.210 nan 0.000 0.434 5113 Y N 5.338 125.750 120.300 0.186 0.000 2.352 5113 Y HA 0.319 4.869 4.550 -0.000 0.000 0.339 5113 Y C -0.418 175.519 175.900 0.062 0.000 0.992 5113 Y CA -0.597 57.591 58.100 0.148 0.000 1.100 5113 Y CB 1.657 40.159 38.460 0.071 0.000 1.192 5113 Y HN 0.420 nan 8.280 nan 0.000 0.458 5114 Y N 3.708 123.957 120.300 -0.086 0.000 2.341 5114 Y HA 0.659 5.208 4.550 -0.000 0.000 0.340 5114 Y C -1.367 174.442 175.900 -0.152 0.000 0.997 5114 Y CA -0.916 56.961 58.100 -0.372 0.000 1.149 5114 Y CB 0.692 38.435 38.460 -1.195 0.000 1.171 5114 Y HN 0.342 nan 8.280 nan 0.000 0.494 5115 V N 7.137 126.607 119.914 -0.740 0.000 2.531 5115 V HA 0.385 4.505 4.120 -0.000 0.000 0.301 5115 V C -0.991 174.707 176.094 -0.660 0.000 1.034 5115 V CA -0.709 61.266 62.300 -0.541 0.000 0.865 5115 V CB 1.635 33.319 31.823 -0.231 0.000 0.995 5115 V HN 0.873 nan 8.190 nan 0.000 0.424 5116 D N 2.280 122.378 120.400 -0.503 0.000 2.531 5116 D HA 0.372 5.012 4.640 -0.000 0.000 0.244 5116 D C 0.900 177.125 176.300 -0.126 0.000 1.090 5116 D CA -0.492 53.324 54.000 -0.305 0.000 0.989 5116 D CB 1.651 42.306 40.800 -0.242 0.000 1.433 5116 D HN 0.161 nan 8.370 nan 0.000 0.492 5117 S N -0.230 115.428 115.700 -0.069 0.000 2.389 5117 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 5117 S C 1.085 175.683 174.600 -0.002 0.000 1.052 5117 S CA 1.704 59.883 58.200 -0.035 0.000 1.053 5117 S CB -0.462 62.729 63.200 -0.016 0.000 0.886 5117 S HN 0.572 nan 8.310 nan 0.000 0.456 5118 D N 0.251 120.660 120.400 0.015 0.000 2.221 5118 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 5118 D C 1.631 177.996 176.300 0.110 0.000 0.982 5118 D CA 1.354 55.387 54.000 0.055 0.000 0.857 5118 D CB -0.342 40.493 40.800 0.058 0.000 0.934 5118 D HN 0.598 nan 8.370 nan 0.000 0.475 5119 G N -0.488 108.355 108.800 0.071 0.000 2.175 5119 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.182 5119 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.182 5119 G C 0.373 175.256 174.900 -0.027 0.000 1.003 5119 G CA 0.151 45.303 45.100 0.088 0.000 0.666 5119 G HN 0.262 nan 8.290 nan 0.000 0.506 5120 T N 0.640 115.181 114.554 -0.022 0.000 2.919 5120 T HA 0.516 4.866 4.350 -0.000 0.000 0.302 5120 T C 0.317 174.990 174.700 -0.046 0.000 1.031 5120 T CA 0.408 62.505 62.100 -0.007 0.000 1.127 5120 T CB 1.601 70.514 68.868 0.076 0.000 0.952 5120 T HN 0.561 nan 8.240 nan 0.000 0.540 5121 R N 2.653 123.162 120.500 0.016 0.000 2.514 5121 R HA 0.598 4.937 4.340 -0.000 0.000 0.296 5121 R C -1.845 174.568 176.300 0.188 0.000 1.012 5121 R CA -0.580 55.557 56.100 0.062 0.000 0.897 5121 R CB 0.767 31.076 30.300 0.016 0.000 1.184 5121 R HN 0.589 nan 8.270 nan 0.000 0.440 5122 L N 4.165 125.552 121.223 0.272 0.000 2.439 5122 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 5122 L C -0.760 176.305 176.870 0.325 0.000 0.972 5122 L CA -0.810 54.212 54.840 0.304 0.000 0.836 5122 L CB 2.170 44.423 42.059 0.325 0.000 1.255 5122 L HN 0.587 nan 8.230 nan 0.000 0.404 5123 K N 2.016 122.514 120.400 0.164 0.000 2.276 5123 K HA 0.657 4.976 4.320 -0.000 0.000 0.283 5123 K C -0.095 176.577 176.600 0.121 0.000 1.044 5123 K CA -0.043 56.181 56.287 -0.106 0.000 0.944 5123 K CB 1.306 33.605 32.500 -0.336 0.000 1.012 5123 K HN 0.739 nan 8.250 nan 0.000 0.472 5124 G N 2.445 111.324 108.800 0.131 0.000 2.721 5124 G HA2 0.183 4.143 3.960 -0.000 0.000 0.296 5124 G HA3 0.183 4.143 3.960 -0.000 0.000 0.296 5124 G C -0.905 173.900 174.900 -0.158 0.000 1.383 5124 G CA -0.571 44.449 45.100 -0.134 0.000 0.788 5124 G HN 0.632 nan 8.290 nan 0.000 0.500 5125 D N -1.191 119.058 120.400 -0.252 0.000 2.463 5125 D HA 0.219 4.858 4.640 -0.000 0.000 0.237 5125 D C 0.454 176.658 176.300 -0.160 0.000 1.013 5125 D CA 0.534 54.488 54.000 -0.077 0.000 0.910 5125 D CB 0.790 41.615 40.800 0.041 0.000 1.080 5125 D HN 0.271 nan 8.370 nan 0.000 0.498 5126 I N 0.669 120.999 120.570 -0.400 0.000 2.478 5126 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 5126 I C -1.453 174.365 176.117 -0.498 0.000 1.042 5126 I CA -0.766 60.322 61.300 -0.353 0.000 1.067 5126 I CB 1.735 39.506 38.000 -0.381 0.000 1.233 5126 I HN -0.251 nan 8.210 nan 0.000 0.431 5127 F N 4.822 124.748 119.950 -0.040 0.000 2.536 5127 F HA 0.497 5.024 4.527 -0.001 0.000 0.322 5127 F C -0.225 175.451 175.800 -0.207 0.000 1.144 5127 F CA -0.958 57.009 58.000 -0.056 0.000 0.924 5127 F CB 1.766 40.788 39.000 0.036 0.000 1.181 5127 F HN 0.362 nan 8.300 nan 0.000 0.438 5128 C N 2.898 122.050 119.300 -0.247 0.000 2.456 5128 C HA 0.937 5.396 4.460 -0.000 0.000 0.325 5128 C C -0.270 174.758 174.990 0.062 0.000 1.217 5128 C CA -1.205 57.675 59.018 -0.230 0.000 1.687 5128 C CB 1.383 28.766 27.740 -0.595 0.000 2.270 5128 C HN 0.622 nan 8.230 nan 0.000 0.499 5129 V N 1.998 121.961 119.914 0.080 0.000 2.808 5129 V HA 0.955 5.075 4.120 -0.000 0.000 0.308 5129 V C 0.224 176.379 176.094 0.102 0.000 1.099 5129 V CA 1.210 63.582 62.300 0.121 0.000 0.920 5129 V CB 1.833 33.753 31.823 0.162 0.000 1.014 5129 V HN 1.580 nan 8.190 nan 0.000 0.425 5130 G N 3.143 112.004 108.800 0.102 0.000 2.353 5130 G HA2 0.080 4.039 3.960 -0.000 0.000 0.615 5130 G HA3 0.080 4.039 3.960 -0.000 0.000 0.615 5130 G C 0.664 175.623 174.900 0.098 0.000 1.280 5130 G CA 0.315 45.469 45.100 0.091 0.000 1.000 5130 G HN 1.425 nan 8.290 nan 0.000 0.516 5131 S N -1.019 114.748 115.700 0.111 0.000 2.370 5131 S HA 0.053 4.523 4.470 -0.000 0.000 0.226 5131 S C 2.167 176.861 174.600 0.157 0.000 1.033 5131 S CA 2.252 60.534 58.200 0.137 0.000 1.011 5131 S CB -0.339 62.979 63.200 0.196 0.000 0.852 5131 S HN 2.131 nan 8.310 nan 0.000 0.457 5132 G N 1.662 110.584 108.800 0.203 0.000 3.440 5132 G HA2 0.235 4.195 3.960 -0.000 0.000 0.263 5132 G HA3 0.235 4.195 3.960 -0.000 0.000 0.263 5132 G C 1.123 176.156 174.900 0.222 0.000 1.236 5132 G CA 0.122 45.422 45.100 0.334 0.000 0.927 5132 G HN 0.744 nan 8.290 nan 0.000 0.530 5133 Q N 0.202 120.075 119.800 0.122 0.000 2.124 5133 Q HA -0.170 4.169 4.340 -0.000 0.000 0.202 5133 Q C 2.112 178.221 176.000 0.182 0.000 0.977 5133 Q CA 2.020 57.906 55.803 0.137 0.000 0.850 5133 Q CB -0.942 27.901 28.738 0.175 0.000 0.901 5133 Q HN 0.310 nan 8.270 nan 0.000 0.429 5134 T N -1.486 113.065 114.554 -0.005 0.000 2.867 5134 T HA -0.071 4.278 4.350 -0.000 0.000 0.268 5134 T C 1.380 176.022 174.700 -0.097 0.000 1.057 5134 T CA 0.959 63.000 62.100 -0.098 0.000 1.136 5134 T CB -0.367 68.288 68.868 -0.355 0.000 0.874 5134 T HN 0.246 nan 8.240 nan 0.000 0.466 5135 F N 2.360 122.370 119.950 0.100 0.000 2.163 5135 F HA 0.333 4.860 4.527 -0.000 0.000 0.297 5135 F C 2.938 178.770 175.800 0.053 0.000 1.094 5135 F CA 0.160 58.203 58.000 0.071 0.000 1.290 5135 F CB -1.252 37.786 39.000 0.064 0.000 1.017 5135 F HN 0.229 nan 8.300 nan 0.000 0.483 5136 A N -0.515 122.436 122.820 0.219 0.000 1.865 5136 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 5136 A C 2.055 179.638 177.584 -0.001 0.000 1.191 5136 A CA 1.652 53.723 52.037 0.057 0.000 0.623 5136 A CB -1.534 17.445 19.000 -0.035 0.000 0.826 5136 A HN 0.389 nan 8.150 nan 0.000 0.444 5137 Y N 0.311 120.611 120.300 -0.001 0.000 2.193 5137 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 5137 Y C 2.762 178.637 175.900 -0.042 0.000 1.166 5137 Y CA 1.196 59.268 58.100 -0.047 0.000 1.181 5137 Y CB -0.882 37.542 38.460 -0.060 0.000 0.976 5137 Y HN 0.337 nan 8.280 nan 0.000 0.520 5138 G N -1.019 107.869 108.800 0.147 0.000 2.421 5138 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 5138 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 5138 G C 1.797 176.728 174.900 0.053 0.000 1.171 5138 G CA 1.394 46.548 45.100 0.092 0.000 0.775 5138 G HN 0.305 nan 8.290 nan 0.000 0.543 5139 V N 0.257 120.196 119.914 0.043 0.000 2.379 5139 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 5139 V C 2.772 178.844 176.094 -0.035 0.000 1.044 5139 V CA 0.971 63.275 62.300 0.006 0.000 1.036 5139 V CB -0.279 31.548 31.823 0.007 0.000 0.664 5139 V HN 0.216 nan 8.190 nan 0.000 0.453 5140 L N 0.107 121.280 121.223 -0.083 0.000 1.994 5140 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 5140 L C 2.231 179.039 176.870 -0.103 0.000 1.071 5140 L CA 1.961 56.691 54.840 -0.183 0.000 0.745 5140 L CB -1.086 40.788 42.059 -0.307 0.000 0.892 5140 L HN 0.318 nan 8.230 nan 0.000 0.431 5141 D N -1.132 119.244 120.400 -0.040 0.000 2.123 5141 D HA -0.156 4.483 4.640 -0.000 0.000 0.196 5141 D C 2.318 178.635 176.300 0.029 0.000 0.992 5141 D CA 1.646 55.648 54.000 0.003 0.000 0.833 5141 D CB 0.014 40.834 40.800 0.032 0.000 0.954 5141 D HN 0.465 nan 8.370 nan 0.000 0.455 5142 S N -0.266 115.446 115.700 0.019 0.000 2.395 5142 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 5142 S C 1.015 175.630 174.600 0.025 0.000 1.027 5142 S CA 0.305 58.517 58.200 0.021 0.000 0.965 5142 S CB -0.293 62.913 63.200 0.011 0.000 0.812 5142 S HN 0.192 nan 8.310 nan 0.000 0.482 5143 N N 0.387 119.099 118.700 0.020 0.000 2.761 5143 N HA 0.265 5.004 4.740 -0.000 0.000 0.317 5143 N C -1.570 173.958 175.510 0.030 0.000 1.546 5143 N CA -0.318 52.742 53.050 0.016 0.000 1.015 5143 N CB 0.551 39.044 38.487 0.010 0.000 1.343 5143 N HN 0.488 nan 8.380 nan 0.000 0.504 5144 Y N 1.182 121.427 120.300 -0.091 0.000 2.426 5144 Y HA 0.401 4.951 4.550 -0.001 0.000 0.325 5144 Y C -0.981 174.905 175.900 -0.023 0.000 0.989 5144 Y CA -0.961 57.068 58.100 -0.119 0.000 1.284 5144 Y CB 0.316 38.660 38.460 -0.194 0.000 1.104 5144 Y HN -0.163 nan 8.280 nan 0.000 0.481 5145 K N 4.676 124.817 120.400 -0.433 0.000 2.087 5145 K HA 0.121 4.441 4.320 -0.000 0.000 0.255 5145 K C 0.441 176.658 176.600 -0.638 0.000 0.988 5145 K CA -0.522 55.528 56.287 -0.394 0.000 0.915 5145 K CB 0.572 32.986 32.500 -0.143 0.000 1.043 5145 K HN 0.819 nan 8.250 nan 0.000 0.457 5146 W N 2.315 123.326 121.300 -0.481 0.000 2.407 5146 W HA -0.105 4.555 4.660 -0.000 0.000 0.305 5146 W C -0.421 176.094 176.519 -0.006 0.000 1.196 5146 W CA 1.410 58.608 57.345 -0.245 0.000 1.311 5146 W CB 0.048 29.465 29.460 -0.072 0.000 1.135 5146 W HN 0.672 nan 8.180 nan 0.000 0.514 5147 D N 2.293 122.808 120.400 0.191 0.000 2.688 5147 D HA 0.207 4.847 4.640 -0.000 0.000 0.228 5147 D C -0.702 175.639 176.300 0.068 0.000 1.116 5147 D CA 0.075 54.158 54.000 0.138 0.000 1.023 5147 D CB -0.481 40.443 40.800 0.206 0.000 1.100 5147 D HN -0.187 nan 8.370 nan 0.000 0.487 5148 L N 1.709 122.976 121.223 0.073 0.000 2.289 5148 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 5148 L C 0.284 177.229 176.870 0.125 0.000 1.049 5148 L CA -0.515 54.351 54.840 0.042 0.000 0.804 5148 L CB 1.350 43.363 42.059 -0.076 0.000 1.195 5148 L HN 0.332 nan 8.230 nan 0.000 0.428 5149 S N 2.453 118.192 115.700 0.065 0.000 2.563 5149 S HA 0.019 4.489 4.470 -0.000 0.000 0.294 5149 S C 1.442 176.100 174.600 0.097 0.000 1.279 5149 S CA -0.632 57.614 58.200 0.077 0.000 1.069 5149 S CB 0.341 63.560 63.200 0.032 0.000 0.828 5149 S HN 0.428 nan 8.310 nan 0.000 0.497 5150 V N 1.747 121.755 119.914 0.157 0.000 2.794 5150 V HA -0.166 3.954 4.120 -0.000 0.000 0.260 5150 V C 2.454 178.514 176.094 -0.057 0.000 1.103 5150 V CA 2.105 64.485 62.300 0.132 0.000 1.125 5150 V CB -1.126 30.723 31.823 0.043 0.000 0.702 5150 V HN 0.954 nan 8.190 nan 0.000 0.494 5151 E N -0.412 119.776 120.200 -0.020 0.000 2.201 5151 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 5151 E C 1.694 178.290 176.600 -0.007 0.000 0.957 5151 E CA 0.448 56.833 56.400 -0.025 0.000 0.858 5151 E CB 0.141 29.844 29.700 0.004 0.000 0.816 5151 E HN 0.556 nan 8.360 nan 0.000 0.475 5152 D N 0.487 120.880 120.400 -0.013 0.000 2.149 5152 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 5152 D C 1.624 177.934 176.300 0.016 0.000 0.972 5152 D CA 1.085 55.084 54.000 -0.002 0.000 0.835 5152 D CB 0.006 40.790 40.800 -0.028 0.000 0.966 5152 D HN 0.146 nan 8.370 nan 0.000 0.476 5153 A N 0.092 122.853 122.820 -0.099 0.000 2.119 5153 A HA 0.031 4.350 4.320 -0.000 0.000 0.216 5153 A C 2.197 179.701 177.584 -0.133 0.000 1.152 5153 A CA 0.338 52.256 52.037 -0.198 0.000 0.708 5153 A CB -0.369 18.177 19.000 -0.757 0.000 0.805 5153 A HN 0.199 nan 8.150 nan 0.000 0.460 5154 L N -2.144 118.998 121.223 -0.134 0.000 2.209 5154 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 5154 L C 2.371 179.253 176.870 0.020 0.000 1.094 5154 L CA 1.012 55.784 54.840 -0.113 0.000 0.790 5154 L CB -0.254 41.675 42.059 -0.216 0.000 0.932 5154 L HN 0.643 nan 8.230 nan 0.000 0.447 5155 Y N -0.088 120.188 120.300 -0.041 0.000 2.242 5155 Y HA -0.275 4.274 4.550 -0.001 0.000 0.291 5155 Y C 2.259 178.168 175.900 0.015 0.000 1.137 5155 Y CA 1.414 59.514 58.100 0.000 0.000 1.181 5155 Y CB 0.064 38.518 38.460 -0.009 0.000 0.989 5155 Y HN 0.107 nan 8.280 nan 0.000 0.527 5156 L N 0.546 121.845 121.223 0.127 0.000 2.042 5156 L HA -0.066 4.273 4.340 -0.000 0.000 0.210 5156 L C 2.402 179.258 176.870 -0.023 0.000 1.076 5156 L CA 2.369 57.233 54.840 0.039 0.000 0.749 5156 L CB -1.304 40.771 42.059 0.027 0.000 0.893 5156 L HN 0.318 nan 8.230 nan 0.000 0.432 5157 G N -1.032 107.820 108.800 0.086 0.000 2.421 5157 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 5157 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 5157 G C 1.689 176.570 174.900 -0.031 0.000 1.171 5157 G CA 0.726 45.886 45.100 0.100 0.000 0.775 5157 G HN 0.406 nan 8.290 nan 0.000 0.543 5158 K N 0.176 120.516 120.400 -0.100 0.000 2.127 5158 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 5158 K C 2.516 179.000 176.600 -0.194 0.000 1.047 5158 K CA 1.731 57.929 56.287 -0.148 0.000 0.927 5158 K CB -0.019 32.380 32.500 -0.170 0.000 0.716 5158 K HN 0.259 nan 8.250 nan 0.000 0.450 5159 R N -0.347 119.985 120.500 -0.281 0.000 2.175 5159 R HA 0.151 4.490 4.340 -0.000 0.000 0.202 5159 R C 1.922 178.182 176.300 -0.067 0.000 1.018 5159 R CA 1.215 57.184 56.100 -0.220 0.000 1.029 5159 R CB -0.235 29.851 30.300 -0.357 0.000 0.959 5159 R HN -0.035 nan 8.270 nan 0.000 0.480 5160 S N 0.827 116.491 115.700 -0.059 0.000 2.419 5160 S HA -0.023 4.446 4.470 -0.000 0.000 0.233 5160 S C 1.556 176.166 174.600 0.017 0.000 1.016 5160 S CA 0.961 59.151 58.200 -0.016 0.000 0.974 5160 S CB -0.159 63.012 63.200 -0.049 0.000 0.786 5160 S HN 0.223 nan 8.310 nan 0.000 0.492 5161 I N 0.801 121.371 120.570 0.000 0.000 2.353 5161 I HA -0.026 4.143 4.170 -0.000 0.000 0.248 5161 I C 2.120 178.247 176.117 0.017 0.000 1.119 5161 I CA 0.744 62.052 61.300 0.013 0.000 1.417 5161 I CB -1.119 36.878 38.000 -0.005 0.000 1.078 5161 I HN 0.280 nan 8.210 nan 0.000 0.421 5162 L N 1.652 122.882 121.223 0.012 0.000 1.994 5162 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 5162 L C 2.682 179.614 176.870 0.104 0.000 1.071 5162 L CA 2.244 57.107 54.840 0.039 0.000 0.745 5162 L CB -1.069 41.022 42.059 0.053 0.000 0.892 5162 L HN 0.209 nan 8.230 nan 0.000 0.431 5163 A N -0.464 122.449 122.820 0.154 0.000 1.915 5163 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 5163 A C 2.436 180.036 177.584 0.026 0.000 1.198 5163 A CA 2.813 54.952 52.037 0.170 0.000 0.647 5163 A CB -1.380 17.695 19.000 0.125 0.000 0.825 5163 A HN 0.625 nan 8.150 nan 0.000 0.456 5164 A N -0.686 122.155 122.820 0.035 0.000 1.873 5164 A HA 0.233 4.553 4.320 -0.000 0.000 0.215 5164 A C 2.548 180.080 177.584 -0.087 0.000 1.186 5164 A CA 2.077 54.111 52.037 -0.004 0.000 0.616 5164 A CB -1.116 17.995 19.000 0.185 0.000 0.823 5164 A HN 1.241 nan 8.150 nan 0.000 0.442 5165 A N -0.792 122.005 122.820 -0.038 0.000 1.940 5165 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 5165 A C 1.994 179.497 177.584 -0.135 0.000 1.176 5165 A CA 2.304 54.298 52.037 -0.072 0.000 0.631 5165 A CB -0.876 18.085 19.000 -0.064 0.000 0.814 5165 A HN 0.755 nan 8.150 nan 0.000 0.446 5166 H N -0.138 118.776 119.070 -0.260 0.000 2.253 5166 H HA -0.093 4.462 4.556 -0.001 0.000 0.296 5166 H C 2.375 177.502 175.328 -0.334 0.000 1.067 5166 H CA 2.239 58.083 56.048 -0.341 0.000 1.245 5166 H CB -0.077 29.543 29.762 -0.237 0.000 1.364 5166 H HN 0.273 nan 8.280 nan 0.000 0.494 5167 R N 0.635 120.840 120.500 -0.492 0.000 2.082 5167 R HA -0.075 4.265 4.340 -0.000 0.000 0.228 5167 R C 0.443 176.505 176.300 -0.397 0.000 1.140 5167 R CA 0.969 56.707 56.100 -0.604 0.000 0.920 5167 R CB -1.266 28.391 30.300 -1.072 0.000 0.828 5167 R HN 0.441 nan 8.270 nan 0.000 0.430 5168 D N 0.301 120.517 120.400 -0.308 0.000 2.531 5168 D HA -0.006 4.634 4.640 -0.000 0.000 0.239 5168 D C 0.713 176.896 176.300 -0.194 0.000 1.144 5168 D CA 0.446 54.396 54.000 -0.084 0.000 0.869 5168 D CB 1.125 41.992 40.800 0.112 0.000 1.160 5168 D HN 0.245 nan 8.370 nan 0.000 0.484 5169 A N 4.060 126.686 122.820 -0.323 0.000 2.016 5169 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 5169 A C 1.300 178.686 177.584 -0.330 0.000 1.162 5169 A CA 0.815 52.596 52.037 -0.428 0.000 0.662 5169 A CB -0.371 18.228 19.000 -0.668 0.000 0.812 5169 A HN 0.662 nan 8.150 nan 0.000 0.450 5170 Y N 0.427 120.718 120.300 -0.014 0.000 2.511 5170 Y HA 0.263 4.813 4.550 -0.000 0.000 0.279 5170 Y C 0.747 176.640 175.900 -0.011 0.000 1.157 5170 Y CA -0.515 57.579 58.100 -0.011 0.000 1.300 5170 Y CB -0.188 38.278 38.460 0.010 0.000 1.052 5170 Y HN 0.082 nan 8.280 nan 0.000 0.529 5171 S N -0.744 115.009 115.700 0.087 0.000 2.578 5171 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 5171 S C 0.386 174.975 174.600 -0.019 0.000 1.091 5171 S CA -0.182 58.045 58.200 0.045 0.000 1.032 5171 S CB 1.996 65.233 63.200 0.063 0.000 1.064 5171 S HN 0.480 nan 8.310 nan 0.000 0.508 5172 G N -0.276 108.510 108.800 -0.024 0.000 2.339 5172 G HA2 0.501 4.460 3.960 -0.000 0.000 0.275 5172 G HA3 0.501 4.460 3.960 -0.000 0.000 0.275 5172 G C 0.134 175.007 174.900 -0.045 0.000 1.323 5172 G CA 0.198 45.264 45.100 -0.055 0.000 0.927 5172 G HN 1.718 nan 8.290 nan 0.000 0.486 5173 G N -1.024 107.743 108.800 -0.056 0.000 4.257 5173 G HA2 0.341 4.301 3.960 -0.000 0.000 0.270 5173 G HA3 0.341 4.301 3.960 -0.000 0.000 0.270 5173 G C 0.644 175.527 174.900 -0.027 0.000 1.717 5173 G CA 1.437 46.511 45.100 -0.043 0.000 1.170 5173 G HN 2.783 nan 8.290 nan 0.000 0.642 5174 S N -1.227 114.462 115.700 -0.018 0.000 2.596 5174 S HA 0.736 5.205 4.470 -0.000 0.000 0.270 5174 S C -1.045 173.540 174.600 -0.024 0.000 1.155 5174 S CA -0.130 58.064 58.200 -0.011 0.000 0.827 5174 S CB 2.457 65.662 63.200 0.008 0.000 1.130 5174 S HN 1.458 nan 8.310 nan 0.000 0.467 5175 V N 1.776 121.654 119.914 -0.059 0.000 2.398 5175 V HA 0.471 4.590 4.120 -0.000 0.000 0.286 5175 V C -0.499 175.494 176.094 -0.169 0.000 1.026 5175 V CA -0.744 61.493 62.300 -0.105 0.000 0.868 5175 V CB 0.988 32.728 31.823 -0.139 0.000 0.982 5175 V HN 0.919 nan 8.190 nan 0.000 0.443 5176 N N 4.257 122.930 118.700 -0.045 0.000 2.421 5176 N HA 0.680 5.420 4.740 -0.000 0.000 0.285 5176 N C -1.131 174.419 175.510 0.067 0.000 1.027 5176 N CA -0.552 52.532 53.050 0.057 0.000 0.918 5176 N CB 1.734 40.362 38.487 0.235 0.000 1.152 5176 N HN 0.543 nan 8.380 nan 0.000 0.485 5177 L N 2.618 123.849 121.223 0.015 0.000 2.346 5177 L HA 0.537 4.876 4.340 -0.000 0.000 0.276 5177 L C -1.299 175.650 176.870 0.132 0.000 1.006 5177 L CA -0.787 54.094 54.840 0.068 0.000 0.817 5177 L CB 1.048 43.103 42.059 -0.006 0.000 1.272 5177 L HN 0.539 nan 8.230 nan 0.000 0.421 5178 Y N 0.837 121.243 120.300 0.176 0.000 2.524 5178 Y HA 0.387 4.936 4.550 -0.000 0.000 0.347 5178 Y C -0.444 175.606 175.900 0.249 0.000 1.005 5178 Y CA -0.685 57.563 58.100 0.246 0.000 1.025 5178 Y CB 1.964 40.468 38.460 0.072 0.000 1.275 5178 Y HN 0.460 nan 8.280 nan 0.000 0.460 5179 H N 2.071 121.366 119.070 0.376 0.000 2.529 5179 H HA 0.723 5.279 4.556 -0.000 0.000 0.348 5179 H C -1.808 173.720 175.328 0.334 0.000 1.079 5179 H CA -0.912 55.292 56.048 0.260 0.000 1.198 5179 H CB 1.477 31.358 29.762 0.198 0.000 1.521 5179 H HN 0.501 nan 8.280 nan 0.000 0.514 5180 V N 5.741 125.775 119.914 0.201 0.000 2.334 5180 V HA 0.187 4.307 4.120 -0.000 0.000 0.281 5180 V C 0.416 176.525 176.094 0.025 0.000 1.016 5180 V CA -0.520 61.861 62.300 0.135 0.000 0.832 5180 V CB 1.168 33.117 31.823 0.210 0.000 0.999 5180 V HN 0.907 nan 8.190 nan 0.000 0.439 5181 T N 0.321 114.867 114.554 -0.015 0.000 2.922 5181 T HA 0.404 4.753 4.350 -0.000 0.000 0.281 5181 T C 0.930 175.695 174.700 0.108 0.000 1.005 5181 T CA -0.512 61.658 62.100 0.118 0.000 0.982 5181 T CB 1.897 70.706 68.868 -0.099 0.000 1.158 5181 T HN 0.570 nan 8.240 nan 0.000 0.566 5182 E N -0.077 119.858 120.200 -0.442 0.000 2.153 5182 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 5182 E C 0.969 177.493 176.600 -0.126 0.000 0.988 5182 E CA 1.100 57.104 56.400 -0.660 0.000 0.811 5182 E CB -0.065 29.101 29.700 -0.891 0.000 0.746 5182 E HN 0.574 nan 8.360 nan 0.000 0.466 5183 D N -0.342 120.010 120.400 -0.081 0.000 2.363 5183 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 5183 D C 0.835 177.105 176.300 -0.050 0.000 1.020 5183 D CA 0.946 54.947 54.000 0.002 0.000 0.892 5183 D CB 0.853 41.625 40.800 -0.047 0.000 0.900 5183 D HN 0.300 nan 8.370 nan 0.000 0.531 5184 G N 0.484 109.253 108.800 -0.053 0.000 2.315 5184 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.296 5184 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.296 5184 G C -1.372 173.478 174.900 -0.084 0.000 1.289 5184 G CA -0.569 44.380 45.100 -0.252 0.000 0.996 5184 G HN 0.101 nan 8.290 nan 0.000 0.487 5185 W N -0.583 120.673 121.300 -0.073 0.000 2.436 5185 W HA 0.786 5.445 4.660 -0.001 0.000 0.347 5185 W C -1.040 175.523 176.519 0.074 0.000 1.136 5185 W CA -1.356 56.015 57.345 0.043 0.000 1.286 5185 W CB 0.827 30.369 29.460 0.137 0.000 1.253 5185 W HN 0.432 nan 8.180 nan 0.000 0.617 5186 I N 2.788 123.690 120.570 0.554 0.000 2.468 5186 I HA 0.116 4.286 4.170 -0.000 0.000 0.285 5186 I C -0.393 176.071 176.117 0.579 0.000 1.039 5186 I CA -0.961 60.609 61.300 0.450 0.000 1.074 5186 I CB 0.950 39.130 38.000 0.301 0.000 1.228 5186 I HN 0.264 nan 8.210 nan 0.000 0.436 5187 Y N 5.494 125.968 120.300 0.289 0.000 2.683 5187 Y HA 0.029 4.579 4.550 -0.000 0.000 0.340 5187 Y C 0.658 176.503 175.900 -0.092 0.000 1.245 5187 Y CA 0.584 58.606 58.100 -0.130 0.000 1.485 5187 Y CB 0.275 38.660 38.460 -0.125 0.000 1.328 5187 Y HN 0.517 nan 8.280 nan 0.000 0.603 5188 H N 3.637 122.567 119.070 -0.233 0.000 2.549 5188 H HA 0.307 4.863 4.556 -0.000 0.000 0.253 5188 H C 0.719 175.861 175.328 -0.309 0.000 1.170 5188 H CA 0.389 56.321 56.048 -0.194 0.000 0.943 5188 H CB 0.070 29.835 29.762 0.005 0.000 1.849 5188 H HN 0.923 nan 8.280 nan 0.000 0.603 5189 G N 1.703 109.952 108.800 -0.918 0.000 2.710 5189 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.668 5189 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.668 5189 G C -0.734 173.880 174.900 -0.478 0.000 1.320 5189 G CA -0.575 44.148 45.100 -0.628 0.000 0.860 5189 G HN 0.405 nan 8.290 nan 0.000 0.538 5190 N N 0.469 119.109 118.700 -0.100 0.000 2.573 5190 N HA 0.353 5.093 4.740 -0.000 0.000 0.262 5190 N C -0.955 174.658 175.510 0.172 0.000 1.029 5190 N CA -0.547 52.493 53.050 -0.017 0.000 0.882 5190 N CB 0.481 39.013 38.487 0.075 0.000 1.204 5190 N HN 0.600 nan 8.380 nan 0.000 0.519 5191 H N 1.370 120.424 119.070 -0.027 0.000 2.640 5191 H HA 0.171 4.727 4.556 -0.000 0.000 0.297 5191 H C -0.457 174.868 175.328 -0.005 0.000 1.073 5191 H CA -0.770 55.267 56.048 -0.017 0.000 1.305 5191 H CB 0.347 30.097 29.762 -0.019 0.000 1.404 5191 H HN 0.566 nan 8.280 nan 0.000 0.459 5192 D N 2.513 122.977 120.400 0.108 0.000 2.487 5192 D HA -0.032 4.608 4.640 -0.000 0.000 0.243 5192 D C 0.927 177.253 176.300 0.042 0.000 1.154 5192 D CA -0.118 53.916 54.000 0.056 0.000 0.876 5192 D CB 1.079 41.909 40.800 0.051 0.000 1.161 5192 D HN 0.219 nan 8.370 nan 0.000 0.478 5193 V N 4.266 124.183 119.914 0.005 0.000 2.515 5193 V HA -0.086 4.033 4.120 -0.000 0.000 0.250 5193 V C 2.333 178.400 176.094 -0.045 0.000 1.058 5193 V CA 1.907 64.191 62.300 -0.026 0.000 1.064 5193 V CB -0.968 30.818 31.823 -0.061 0.000 0.675 5193 V HN 0.828 nan 8.190 nan 0.000 0.461 5194 G N 0.515 109.299 108.800 -0.026 0.000 2.628 5194 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 5194 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 5194 G C 1.396 176.329 174.900 0.056 0.000 1.240 5194 G CA 1.134 46.229 45.100 -0.008 0.000 0.792 5194 G HN 0.579 nan 8.290 nan 0.000 0.593 5195 E N 0.005 120.278 120.200 0.121 0.000 2.153 5195 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 5195 E C 2.451 179.133 176.600 0.137 0.000 0.988 5195 E CA 0.714 57.225 56.400 0.186 0.000 0.811 5195 E CB -0.167 29.610 29.700 0.129 0.000 0.746 5195 E HN 0.354 nan 8.360 nan 0.000 0.466 5196 L N 0.522 121.787 121.223 0.070 0.000 2.093 5196 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 5196 L C 2.121 178.980 176.870 -0.019 0.000 1.085 5196 L CA 1.149 56.014 54.840 0.042 0.000 0.755 5196 L CB -0.305 41.782 42.059 0.047 0.000 0.904 5196 L HN 0.034 nan 8.230 nan 0.000 0.435 5197 F N -0.495 119.288 119.950 -0.278 0.000 2.046 5197 F HA -0.264 4.262 4.527 -0.001 0.000 0.297 5197 F C 1.864 177.435 175.800 -0.383 0.000 1.123 5197 F CA 1.962 59.650 58.000 -0.521 0.000 1.199 5197 F CB -0.847 37.642 39.000 -0.851 0.000 0.972 5197 F HN 0.131 nan 8.300 nan 0.000 0.474 5198 W N 0.779 121.989 121.300 -0.150 0.000 2.335 5198 W HA -0.201 4.459 4.660 0.000 0.000 0.311 5198 W C 2.697 179.103 176.519 -0.187 0.000 1.213 5198 W CA 1.387 58.607 57.345 -0.208 0.000 1.274 5198 W CB -0.714 28.725 29.460 -0.036 0.000 1.148 5198 W HN -0.059 nan 8.180 nan 0.000 0.498 5199 K N 0.477 120.946 120.400 0.115 0.000 2.074 5199 K HA -0.232 4.087 4.320 -0.000 0.000 0.209 5199 K C 1.574 178.184 176.600 0.017 0.000 1.048 5199 K CA 2.030 58.353 56.287 0.060 0.000 0.926 5199 K CB -0.332 32.205 32.500 0.062 0.000 0.713 5199 K HN 0.065 nan 8.250 nan 0.000 0.444 5200 V N 0.961 120.850 119.914 -0.042 0.000 2.591 5200 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 5200 V C 2.261 178.332 176.094 -0.037 0.000 1.053 5200 V CA 1.741 64.038 62.300 -0.005 0.000 1.068 5200 V CB -0.370 31.472 31.823 0.032 0.000 0.689 5200 V HN 0.378 nan 8.190 nan 0.000 0.462 5201 K N 0.960 121.238 120.400 -0.203 0.000 2.097 5201 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 5201 K C 2.115 178.703 176.600 -0.019 0.000 1.049 5201 K CA 2.081 58.287 56.287 -0.136 0.000 0.933 5201 K CB -0.099 32.228 32.500 -0.290 0.000 0.717 5201 K HN 0.590 nan 8.250 nan 0.000 0.442 5202 E N 0.526 120.723 120.200 -0.004 0.000 2.016 5202 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 5202 E C 1.694 178.299 176.600 0.009 0.000 0.985 5202 E CA 1.337 57.745 56.400 0.012 0.000 0.802 5202 E CB 0.022 29.733 29.700 0.017 0.000 0.762 5202 E HN 0.403 nan 8.360 nan 0.000 0.448 5203 E N -0.040 120.168 120.200 0.012 0.000 2.204 5203 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 5203 E C 1.804 178.405 176.600 0.003 0.000 0.989 5203 E CA 1.003 57.407 56.400 0.006 0.000 0.824 5203 E CB 0.084 29.790 29.700 0.011 0.000 0.756 5203 E HN 0.300 nan 8.360 nan 0.000 0.477 5204 E N -1.038 119.173 120.200 0.019 0.000 2.340 5204 E HA 0.037 4.387 4.350 -0.000 0.000 0.198 5204 E C 1.034 177.635 176.600 0.001 0.000 0.961 5204 E CA 0.550 56.960 56.400 0.016 0.000 0.905 5204 E CB 0.572 30.304 29.700 0.053 0.000 0.884 5204 E HN 0.257 nan 8.360 nan 0.000 0.491 5205 G N 1.135 109.939 108.800 0.006 0.000 2.162 5205 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 5205 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 5205 G C 0.424 175.324 174.900 -0.000 0.000 0.976 5205 G CA 0.644 45.746 45.100 0.003 0.000 0.655 5205 G HN 0.461 nan 8.290 nan 0.000 0.533 5206 S N -1.103 114.594 115.700 -0.004 0.000 2.666 5206 S HA 0.707 5.177 4.470 -0.000 0.000 0.279 5206 S C 0.618 175.234 174.600 0.028 0.000 1.149 5206 S CA 0.149 58.310 58.200 -0.066 0.000 1.020 5206 S CB 0.562 63.649 63.200 -0.189 0.000 1.127 5206 S HN 1.246 nan 8.310 nan 0.000 0.537 5207 F N -0.041 119.869 119.950 -0.067 0.000 2.969 5207 F HA -0.170 4.357 4.527 -0.000 0.000 0.273 5207 F C 1.004 176.809 175.800 0.008 0.000 0.986 5207 F CA 0.517 58.490 58.000 -0.045 0.000 0.926 5207 F CB -2.417 36.489 39.000 -0.156 0.000 0.887 5207 F HN 0.719 nan 8.300 nan 0.000 0.816 5208 N N 0.321 119.081 118.700 0.099 0.000 2.396 5208 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 5208 N C 1.277 176.857 175.510 0.116 0.000 1.028 5208 N CA 0.962 54.067 53.050 0.090 0.000 0.893 5208 N CB -0.074 38.438 38.487 0.042 0.000 0.967 5208 N HN 0.393 nan 8.380 nan 0.000 0.440 5209 N N -0.179 118.605 118.700 0.139 0.000 2.327 5209 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 5209 N C -1.477 174.145 175.510 0.187 0.000 1.130 5209 N CA -0.044 53.089 53.050 0.138 0.000 0.845 5209 N CB 0.341 38.896 38.487 0.113 0.000 1.073 5209 N HN -0.154 nan 8.380 nan 0.000 0.496 5210 V N 1.792 121.848 119.914 0.238 0.000 2.266 5210 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 5210 V C 0.184 176.447 176.094 0.282 0.000 1.032 5210 V CA -0.981 61.490 62.300 0.285 0.000 0.806 5210 V CB 0.381 32.450 31.823 0.410 0.000 1.052 5210 V HN 0.082 nan 8.190 nan 0.000 0.449 5211 I N 4.756 125.453 120.570 0.212 0.000 2.907 5211 I HA 0.374 4.543 4.170 -0.000 0.000 0.285 5211 I C 1.112 177.366 176.117 0.228 0.000 1.189 5211 I CA 1.617 63.023 61.300 0.177 0.000 1.376 5211 I CB -0.148 37.922 38.000 0.118 0.000 1.420 5211 I HN 0.732 nan 8.210 nan 0.000 0.544 5212 G N 0.000 108.923 108.800 0.206 0.000 5.446 5212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 5212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5212 G CA 0.000 45.174 45.100 0.123 0.000 0.502 5212 G HN 0.000 nan 8.290 nan 0.000 0.925