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_L 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 0.000 174.753 174.700 0.088 0.000 1.109 5001 T CA 0.000 62.147 62.100 0.079 0.000 1.349 5001 T CB 0.000 68.900 68.868 0.053 0.000 0.612 5002 T N 2.854 117.452 114.554 0.074 0.000 2.847 5002 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 5002 T C -0.250 174.482 174.700 0.054 0.000 0.998 5002 T CA -0.750 61.396 62.100 0.076 0.000 0.967 5002 T CB 1.414 70.335 68.868 0.090 0.000 0.954 5002 T HN 0.883 nan 8.240 nan 0.000 0.441 5003 T N 2.442 117.027 114.554 0.053 0.000 2.893 5003 T HA 0.818 5.168 4.350 -0.000 0.000 0.293 5003 T C -1.003 173.721 174.700 0.039 0.000 1.027 5003 T CA -0.961 61.166 62.100 0.044 0.000 0.988 5003 T CB 1.444 70.340 68.868 0.047 0.000 1.043 5003 T HN 0.503 nan 8.240 nan 0.000 0.461 5004 L N 0.013 121.261 121.223 0.041 0.000 2.466 5004 L HA 1.021 5.361 4.340 -0.000 0.000 0.258 5004 L C -1.456 175.472 176.870 0.097 0.000 0.973 5004 L CA -1.312 53.553 54.840 0.042 0.000 0.826 5004 L CB 0.975 43.025 42.059 -0.014 0.000 1.372 5004 L HN 1.227 nan 8.230 nan 0.000 0.409 5005 A N 2.518 125.424 122.820 0.142 0.000 2.549 5005 A HA 0.944 5.264 4.320 -0.000 0.000 0.297 5005 A C -1.477 176.238 177.584 0.220 0.000 1.061 5005 A CA -0.375 51.743 52.037 0.135 0.000 0.690 5005 A CB 1.751 20.816 19.000 0.108 0.000 1.287 5005 A HN 1.265 nan 8.150 nan 0.000 0.402 5006 F N -0.808 119.146 119.950 0.006 0.000 2.654 5006 F HA 0.825 5.352 4.527 -0.000 0.000 0.308 5006 F C -0.556 175.297 175.800 0.089 0.000 1.108 5006 F CA -1.013 56.975 58.000 -0.019 0.000 0.957 5006 F CB 1.214 40.133 39.000 -0.135 0.000 1.309 5006 F HN 0.594 nan 8.300 nan 0.000 0.446 5007 R N 1.626 122.270 120.500 0.240 0.000 2.500 5007 R HA 0.755 5.095 4.340 -0.000 0.000 0.275 5007 R C -1.202 175.220 176.300 0.203 0.000 1.051 5007 R CA -0.374 55.815 56.100 0.149 0.000 1.088 5007 R CB 1.201 31.608 30.300 0.178 0.000 1.063 5007 R HN 0.745 nan 8.270 nan 0.000 0.511 5008 F N -2.069 117.510 119.950 -0.618 0.000 3.122 5008 F HA 0.145 4.672 4.527 -0.000 0.000 0.325 5008 F C 0.872 175.908 175.800 -1.274 0.000 1.162 5008 F CA -1.106 56.181 58.000 -1.189 0.000 0.876 5008 F CB 0.623 39.339 39.000 -0.473 0.000 1.429 5008 F HN 0.382 nan 8.300 nan 0.000 0.484 5009 Q N 1.234 120.234 119.800 -1.334 0.000 2.096 5009 Q HA -0.099 4.241 4.340 -0.000 0.000 0.208 5009 Q C 1.302 176.927 176.000 -0.625 0.000 0.993 5009 Q CA 2.702 58.144 55.803 -0.603 0.000 0.862 5009 Q CB -0.935 27.699 28.738 -0.173 0.000 0.915 5009 Q HN 1.087 nan 8.270 nan 0.000 0.416 5010 G N -0.836 107.229 108.800 -1.224 0.000 3.371 5010 G HA2 0.435 4.395 3.960 -0.000 0.000 0.248 5010 G HA3 0.435 4.395 3.960 -0.000 0.000 0.248 5010 G C 0.537 174.949 174.900 -0.813 0.000 1.161 5010 G CA 0.479 45.079 45.100 -0.834 0.000 0.796 5010 G HN 0.792 nan 8.290 nan 0.000 0.539 5011 G N -0.044 108.108 108.800 -1.080 0.000 2.637 5011 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.211 5011 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.211 5011 G C -0.684 173.991 174.900 -0.375 0.000 1.213 5011 G CA -0.332 44.368 45.100 -0.667 0.000 1.207 5011 G HN 0.519 nan 8.290 nan 0.000 0.559 5012 I N 1.215 121.788 120.570 0.005 0.000 2.619 5012 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 5012 I C -0.666 175.518 176.117 0.112 0.000 1.100 5012 I CA -0.932 60.402 61.300 0.057 0.000 1.043 5012 I CB 2.032 40.029 38.000 -0.005 0.000 1.239 5012 I HN 0.319 nan 8.210 nan 0.000 0.420 5013 I N 6.212 126.608 120.570 -0.290 0.000 2.392 5013 I HA 0.457 4.627 4.170 -0.000 0.000 0.295 5013 I C -0.137 175.831 176.117 -0.248 0.000 0.985 5013 I CA -0.701 60.379 61.300 -0.368 0.000 1.221 5013 I CB 1.761 39.246 38.000 -0.859 0.000 1.366 5013 I HN 0.132 nan 8.210 nan 0.000 0.467 5014 V N 5.084 124.980 119.914 -0.030 0.000 2.656 5014 V HA 0.851 4.971 4.120 -0.000 0.000 0.307 5014 V C -0.109 176.035 176.094 0.084 0.000 1.051 5014 V CA -0.596 61.718 62.300 0.022 0.000 0.893 5014 V CB 1.861 33.687 31.823 0.006 0.000 0.999 5014 V HN 0.905 nan 8.190 nan 0.000 0.426 5015 A N 4.209 127.072 122.820 0.070 0.000 2.486 5015 A HA 0.980 5.300 4.320 -0.000 0.000 0.300 5015 A C -0.938 176.678 177.584 0.052 0.000 1.048 5015 A CA -0.475 51.604 52.037 0.069 0.000 0.696 5015 A CB 2.131 21.160 19.000 0.049 0.000 1.278 5015 A HN 1.574 nan 8.150 nan 0.000 0.405 5016 V N -0.393 119.549 119.914 0.048 0.000 3.181 5016 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 5016 V C -0.300 175.807 176.094 0.020 0.000 1.214 5016 V CA -0.445 61.875 62.300 0.034 0.000 1.053 5016 V CB 1.777 33.619 31.823 0.032 0.000 1.069 5016 V HN 1.059 nan 8.190 nan 0.000 0.441 5017 D N 0.957 121.368 120.400 0.019 0.000 2.430 5017 D HA 0.409 5.049 4.640 -0.000 0.000 0.285 5017 D C 0.489 176.795 176.300 0.010 0.000 1.210 5017 D CA 0.362 54.368 54.000 0.010 0.000 1.080 5017 D CB 1.717 42.525 40.800 0.014 0.000 1.134 5017 D HN 1.306 nan 8.370 nan 0.000 0.562 5018 S N -2.284 113.417 115.700 0.002 0.000 2.927 5018 S HA 0.114 4.584 4.470 -0.000 0.000 0.246 5018 S C 0.233 174.824 174.600 -0.015 0.000 0.907 5018 S CA -0.711 57.489 58.200 -0.001 0.000 1.326 5018 S CB -0.005 63.197 63.200 0.003 0.000 1.216 5018 S HN 0.547 nan 8.310 nan 0.000 0.652 5019 R N 1.547 122.039 120.500 -0.014 0.000 2.410 5019 R HA 0.751 5.091 4.340 -0.000 0.000 0.288 5019 R C -0.725 175.561 176.300 -0.023 0.000 1.051 5019 R CA 0.289 56.372 56.100 -0.028 0.000 1.021 5019 R CB 0.948 31.237 30.300 -0.019 0.000 1.032 5019 R HN 0.409 nan 8.270 nan 0.000 0.481 5020 A N 2.696 125.483 122.820 -0.054 0.000 2.381 5020 A HA 0.467 4.787 4.320 -0.000 0.000 0.299 5020 A C -0.971 176.556 177.584 -0.095 0.000 1.049 5020 A CA -0.695 51.309 52.037 -0.055 0.000 0.715 5020 A CB 1.646 20.615 19.000 -0.051 0.000 1.222 5020 A HN 0.795 nan 8.150 nan 0.000 0.428 5021 T N -0.850 113.662 114.554 -0.069 0.000 2.893 5021 T HA 0.744 5.094 4.350 -0.000 0.000 0.291 5021 T C -0.204 174.468 174.700 -0.047 0.000 1.028 5021 T CA -0.060 61.994 62.100 -0.077 0.000 0.995 5021 T CB 1.906 70.782 68.868 0.014 0.000 1.051 5021 T HN 1.686 nan 8.240 nan 0.000 0.470 5022 A N 1.797 124.635 122.820 0.030 0.000 3.056 5022 A HA 0.807 5.127 4.320 -0.000 0.000 0.328 5022 A C 1.245 178.919 177.584 0.150 0.000 1.233 5022 A CA 0.114 52.225 52.037 0.123 0.000 0.965 5022 A CB -1.120 18.048 19.000 0.279 0.000 1.123 5022 A HN 2.139 nan 8.150 nan 0.000 0.502 5023 G N 1.665 110.491 108.800 0.042 0.000 2.596 5023 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.258 5023 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.258 5023 G C 0.672 175.674 174.900 0.170 0.000 1.207 5023 G CA 0.267 45.407 45.100 0.067 0.000 0.954 5023 G HN 0.522 nan 8.290 nan 0.000 0.551 5024 N N 0.589 119.418 118.700 0.214 0.000 2.422 5024 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 5024 N C 0.720 176.384 175.510 0.257 0.000 1.080 5024 N CA 0.925 54.117 53.050 0.237 0.000 0.893 5024 N CB 0.050 38.641 38.487 0.174 0.000 0.973 5024 N HN 0.620 nan 8.380 nan 0.000 0.456 5025 W N 2.057 123.397 121.300 0.067 0.000 2.351 5025 W HA 0.391 5.051 4.660 -0.000 0.000 0.311 5025 W C -1.281 175.268 176.519 0.050 0.000 1.168 5025 W CA -0.564 56.808 57.345 0.045 0.000 1.200 5025 W CB 0.793 30.268 29.460 0.026 0.000 1.221 5025 W HN -0.408 nan 8.180 nan 0.000 0.519 5026 V N 7.982 127.527 119.914 -0.615 0.000 2.334 5026 V HA 0.195 4.315 4.120 -0.000 0.000 0.267 5026 V C 1.053 176.371 176.094 -1.292 0.000 1.040 5026 V CA 0.212 62.097 62.300 -0.691 0.000 0.866 5026 V CB 0.229 31.833 31.823 -0.366 0.000 1.019 5026 V HN 0.793 nan 8.190 nan 0.000 0.468 5027 A N 3.755 125.963 122.820 -1.019 0.000 2.030 5027 A HA 0.342 4.662 4.320 -0.000 0.000 0.215 5027 A C 1.080 178.455 177.584 -0.349 0.000 1.164 5027 A CA 0.909 52.480 52.037 -0.776 0.000 0.697 5027 A CB 0.232 19.117 19.000 -0.192 0.000 0.827 5027 A HN 0.769 nan 8.150 nan 0.000 0.457 5028 S N -1.867 113.668 115.700 -0.275 0.000 2.543 5028 S HA 0.437 4.907 4.470 -0.000 0.000 0.274 5028 S C -0.976 173.548 174.600 -0.127 0.000 1.149 5028 S CA -0.524 57.588 58.200 -0.146 0.000 0.866 5028 S CB 1.139 64.296 63.200 -0.072 0.000 1.111 5028 S HN 0.298 nan 8.310 nan 0.000 0.457 5029 Q N 1.547 121.295 119.800 -0.087 0.000 2.135 5029 Q HA 0.160 4.500 4.340 -0.000 0.000 0.222 5029 Q C 0.017 176.000 176.000 -0.029 0.000 0.808 5029 Q CA 0.039 55.805 55.803 -0.061 0.000 1.049 5029 Q CB 1.077 29.778 28.738 -0.062 0.000 1.168 5029 Q HN 0.761 nan 8.270 nan 0.000 0.483 5030 T N -2.268 112.272 114.554 -0.023 0.000 3.255 5030 T HA 0.421 4.771 4.350 -0.000 0.000 0.243 5030 T C -0.121 174.578 174.700 -0.001 0.000 1.057 5030 T CA -0.317 61.781 62.100 -0.002 0.000 1.121 5030 T CB -0.041 68.829 68.868 0.004 0.000 1.104 5030 T HN -0.164 nan 8.240 nan 0.000 0.571 5031 V N 1.733 121.645 119.914 -0.004 0.000 2.398 5031 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 5031 V C 0.151 176.247 176.094 0.004 0.000 1.026 5031 V CA -1.042 61.256 62.300 -0.004 0.000 0.868 5031 V CB 1.511 33.327 31.823 -0.012 0.000 0.982 5031 V HN 0.437 nan 8.190 nan 0.000 0.443 5032 K N 4.363 124.763 120.400 -0.001 0.000 2.110 5032 K HA 0.257 4.577 4.320 -0.000 0.000 0.260 5032 K C 1.115 177.701 176.600 -0.024 0.000 1.126 5032 K CA 0.171 56.454 56.287 -0.007 0.000 1.005 5032 K CB -0.049 32.436 32.500 -0.024 0.000 1.336 5032 K HN 0.414 nan 8.250 nan 0.000 0.369 5033 R N 0.856 121.349 120.500 -0.012 0.000 2.313 5033 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 5033 R C -0.203 176.061 176.300 -0.060 0.000 0.958 5033 R CA 0.180 56.267 56.100 -0.022 0.000 1.047 5033 R CB 0.343 30.643 30.300 -0.001 0.000 0.955 5033 R HN 0.143 nan 8.270 nan 0.000 0.481 5034 V N 1.991 121.843 119.914 -0.103 0.000 2.409 5034 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 5034 V C -0.120 175.772 176.094 -0.337 0.000 1.020 5034 V CA -0.642 61.501 62.300 -0.262 0.000 0.848 5034 V CB 2.046 33.613 31.823 -0.426 0.000 0.990 5034 V HN 0.078 nan 8.190 nan 0.000 0.430 5035 I N 4.449 124.832 120.570 -0.312 0.000 2.291 5035 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 5035 I C 0.526 176.449 176.117 -0.323 0.000 1.050 5035 I CA -0.250 60.903 61.300 -0.245 0.000 1.245 5035 I CB 0.914 38.838 38.000 -0.128 0.000 1.405 5035 I HN 0.644 nan 8.210 nan 0.000 0.478 5036 E N 6.691 126.689 120.200 -0.337 0.000 1.833 5036 E HA 0.056 4.406 4.350 -0.000 0.000 0.258 5036 E C 0.923 177.499 176.600 -0.039 0.000 1.257 5036 E CA -0.012 56.213 56.400 -0.292 0.000 1.003 5036 E CB 0.466 30.064 29.700 -0.169 0.000 1.068 5036 E HN 0.643 nan 8.360 nan 0.000 0.422 5037 I N 2.105 122.658 120.570 -0.029 0.000 2.113 5037 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 5037 I C 0.937 177.115 176.117 0.101 0.000 1.070 5037 I CA 1.163 62.483 61.300 0.033 0.000 1.332 5037 I CB -0.233 37.787 38.000 0.033 0.000 1.044 5037 I HN 0.524 nan 8.210 nan 0.000 0.402 5038 N N -1.413 117.405 118.700 0.198 0.000 2.934 5038 N HA 0.225 4.965 4.740 -0.000 0.000 0.253 5038 N C -2.618 173.108 175.510 0.360 0.000 1.466 5038 N CA -1.707 51.481 53.050 0.231 0.000 0.858 5038 N CB 0.576 39.174 38.487 0.185 0.000 1.459 5038 N HN -0.338 nan 8.380 nan 0.000 0.532 5039 P HA 0.137 nan 4.420 nan 0.000 0.236 5039 P C -0.196 176.804 177.300 -0.500 0.000 1.172 5039 P CA 0.963 63.866 63.100 -0.329 0.000 0.759 5039 P CB -0.163 31.158 31.700 -0.632 0.000 0.843 5040 F N -2.014 118.022 119.950 0.142 0.000 2.706 5040 F HA 0.275 4.802 4.527 0.000 0.000 0.308 5040 F C 0.894 176.856 175.800 0.270 0.000 1.095 5040 F CA -0.009 58.092 58.000 0.167 0.000 1.244 5040 F CB 0.411 39.458 39.000 0.077 0.000 1.063 5040 F HN -0.270 nan 8.300 nan 0.000 0.582 5041 L N 1.290 122.779 121.223 0.444 0.000 2.422 5041 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 5041 L C -0.980 175.947 176.870 0.095 0.000 0.984 5041 L CA -0.715 54.277 54.840 0.252 0.000 0.819 5041 L CB 2.830 44.993 42.059 0.174 0.000 1.330 5041 L HN -0.173 nan 8.230 nan 0.000 0.410 5042 L N 1.272 122.477 121.223 -0.031 0.000 2.354 5042 L HA 0.841 5.181 4.340 -0.000 0.000 0.269 5042 L C 0.070 176.858 176.870 -0.136 0.000 1.005 5042 L CA -0.586 54.116 54.840 -0.230 0.000 0.819 5042 L CB 2.295 44.105 42.059 -0.416 0.000 1.311 5042 L HN 0.692 nan 8.230 nan 0.000 0.423 5043 G N -0.258 108.442 108.800 -0.168 0.000 2.481 5043 G HA2 0.643 4.603 3.960 -0.000 0.000 0.315 5043 G HA3 0.643 4.603 3.960 -0.000 0.000 0.315 5043 G C -0.836 173.990 174.900 -0.124 0.000 1.231 5043 G CA -0.412 44.631 45.100 -0.096 0.000 0.968 5043 G HN 0.480 nan 8.290 nan 0.000 0.482 5044 T N -0.420 114.094 114.554 -0.066 0.000 2.772 5044 T HA 0.533 4.883 4.350 -0.000 0.000 0.288 5044 T C 0.279 174.965 174.700 -0.023 0.000 0.994 5044 T CA -0.628 61.440 62.100 -0.053 0.000 0.951 5044 T CB 1.308 70.167 68.868 -0.014 0.000 0.933 5044 T HN 0.549 nan 8.240 nan 0.000 0.447 5045 M N 3.641 123.224 119.600 -0.028 0.000 2.246 5045 M HA 0.470 4.950 4.480 -0.000 0.000 0.350 5045 M C -0.498 175.808 176.300 0.010 0.000 1.406 5045 M CA 0.319 55.615 55.300 -0.007 0.000 1.089 5045 M CB -0.231 32.362 32.600 -0.012 0.000 1.782 5045 M HN 1.024 nan 8.290 nan 0.000 0.457 5046 A N 4.135 126.967 122.820 0.019 0.000 2.534 5046 A HA 0.592 4.912 4.320 -0.000 0.000 0.300 5046 A C -0.062 177.541 177.584 0.031 0.000 1.054 5046 A CA 0.015 52.071 52.037 0.033 0.000 0.858 5046 A CB 0.305 19.337 19.000 0.054 0.000 1.333 5046 A HN 1.429 nan 8.150 nan 0.000 0.391 5047 G N 1.351 110.166 108.800 0.026 0.000 3.662 5047 G HA2 0.363 4.323 3.960 -0.000 0.000 0.251 5047 G HA3 0.363 4.323 3.960 -0.000 0.000 0.251 5047 G C 0.925 175.829 174.900 0.008 0.000 1.815 5047 G CA 0.323 45.435 45.100 0.019 0.000 1.373 5047 G HN 2.370 nan 8.290 nan 0.000 0.571 5048 G N 0.280 109.086 108.800 0.010 0.000 2.335 5048 G HA2 0.724 4.684 3.960 -0.000 0.000 0.314 5048 G HA3 0.724 4.684 3.960 -0.000 0.000 0.314 5048 G C 0.953 175.857 174.900 0.006 0.000 1.129 5048 G CA 1.246 46.348 45.100 0.004 0.000 0.912 5048 G HN 1.610 nan 8.290 nan 0.000 0.443 5049 A N 3.173 125.990 122.820 -0.004 0.000 1.849 5049 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 5049 A C 2.760 180.344 177.584 -0.000 0.000 1.202 5049 A CA 2.751 54.786 52.037 -0.004 0.000 0.629 5049 A CB -0.875 18.119 19.000 -0.010 0.000 0.834 5049 A HN 1.274 nan 8.150 nan 0.000 0.447 5050 A N -0.538 122.272 122.820 -0.017 0.000 1.855 5050 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 5050 A C 1.753 179.332 177.584 -0.007 0.000 1.191 5050 A CA 1.903 53.922 52.037 -0.030 0.000 0.613 5050 A CB -0.882 18.065 19.000 -0.089 0.000 0.829 5050 A HN 0.458 nan 8.150 nan 0.000 0.442 5051 D N -0.498 119.902 120.400 -0.001 0.000 2.220 5051 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 5051 D C 1.906 178.322 176.300 0.194 0.000 1.001 5051 D CA 1.477 55.535 54.000 0.098 0.000 0.875 5051 D CB -0.520 40.339 40.800 0.098 0.000 0.921 5051 D HN 0.471 nan 8.370 nan 0.000 0.454 5052 C N -0.513 118.853 119.300 0.111 0.000 2.576 5052 C HA -0.013 4.447 4.460 -0.000 0.000 0.281 5052 C C 2.693 177.744 174.990 0.100 0.000 1.292 5052 C CA 0.153 59.237 59.018 0.109 0.000 1.697 5052 C CB -0.919 26.852 27.740 0.051 0.000 2.109 5052 C HN 0.376 nan 8.230 nan 0.000 0.497 5053 Q N -0.410 119.426 119.800 0.060 0.000 2.133 5053 Q HA -0.287 4.053 4.340 -0.000 0.000 0.208 5053 Q C 1.866 177.892 176.000 0.045 0.000 0.991 5053 Q CA 2.283 58.109 55.803 0.039 0.000 0.867 5053 Q CB -0.285 28.471 28.738 0.031 0.000 0.911 5053 Q HN 0.742 nan 8.270 nan 0.000 0.417 5054 F N -1.527 118.343 119.950 -0.134 0.000 2.118 5054 F HA -0.116 4.411 4.527 -0.000 0.000 0.293 5054 F C 1.306 176.974 175.800 -0.220 0.000 1.102 5054 F CA 1.330 59.163 58.000 -0.278 0.000 1.247 5054 F CB -0.246 38.430 39.000 -0.541 0.000 1.017 5054 F HN 0.129 nan 8.300 nan 0.000 0.475 5055 W N 0.920 122.321 121.300 0.169 0.000 2.519 5055 W HA -0.020 4.640 4.660 0.000 0.000 0.266 5055 W C 2.157 178.799 176.519 0.206 0.000 1.253 5055 W CA 0.737 58.165 57.345 0.138 0.000 1.274 5055 W CB -0.189 29.315 29.460 0.073 0.000 1.114 5055 W HN 0.063 nan 8.180 nan 0.000 0.596 5056 E N -0.645 119.724 120.200 0.282 0.000 2.170 5056 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 5056 E C 1.943 178.593 176.600 0.083 0.000 0.981 5056 E CA 1.234 57.736 56.400 0.170 0.000 0.830 5056 E CB -0.311 29.443 29.700 0.090 0.000 0.775 5056 E HN 0.103 nan 8.360 nan 0.000 0.470 5057 T N 0.741 115.305 114.554 0.016 0.000 2.708 5057 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 5057 T C 1.262 175.938 174.700 -0.040 0.000 1.037 5057 T CA 1.334 63.402 62.100 -0.053 0.000 1.146 5057 T CB -0.348 68.436 68.868 -0.140 0.000 0.865 5057 T HN 0.407 nan 8.240 nan 0.000 0.435 5058 W N 1.508 122.654 121.300 -0.256 0.000 2.363 5058 W HA -0.077 4.583 4.660 -0.000 0.000 0.296 5058 W C 1.823 178.333 176.519 -0.015 0.000 1.212 5058 W CA 0.498 57.741 57.345 -0.171 0.000 1.260 5058 W CB -0.586 28.781 29.460 -0.155 0.000 1.131 5058 W HN 0.156 nan 8.180 nan 0.000 0.530 5059 L N 1.610 122.893 121.223 0.100 0.000 2.012 5059 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 5059 L C 2.527 179.270 176.870 -0.212 0.000 1.073 5059 L CA 2.725 57.480 54.840 -0.142 0.000 0.748 5059 L CB -1.528 40.579 42.059 0.080 0.000 0.891 5059 L HN 0.135 nan 8.230 nan 0.000 0.431 5060 G N -1.681 107.060 108.800 -0.099 0.000 2.469 5060 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 5060 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 5060 G C 1.599 176.429 174.900 -0.118 0.000 1.136 5060 G CA 1.077 46.134 45.100 -0.071 0.000 0.759 5060 G HN 0.497 nan 8.290 nan 0.000 0.562 5061 S N 0.325 115.909 115.700 -0.193 0.000 2.338 5061 S HA -0.096 4.374 4.470 -0.000 0.000 0.218 5061 S C 2.399 176.843 174.600 -0.259 0.000 1.032 5061 S CA 1.181 59.257 58.200 -0.206 0.000 0.999 5061 S CB -0.266 62.799 63.200 -0.224 0.000 0.905 5061 S HN 0.354 nan 8.310 nan 0.000 0.439 5062 Q N 0.210 119.726 119.800 -0.473 0.000 2.376 5062 Q HA -0.084 4.256 4.340 -0.000 0.000 0.211 5062 Q C 2.290 178.159 176.000 -0.218 0.000 0.986 5062 Q CA 0.712 56.261 55.803 -0.424 0.000 0.886 5062 Q CB -0.916 27.372 28.738 -0.751 0.000 0.927 5062 Q HN 0.546 nan 8.270 nan 0.000 0.457 5063 C N -0.276 118.917 119.300 -0.178 0.000 2.505 5063 C HA -0.004 4.456 4.460 -0.000 0.000 0.279 5063 C C 2.826 177.814 174.990 -0.003 0.000 1.316 5063 C CA 0.300 59.273 59.018 -0.074 0.000 1.720 5063 C CB -0.537 27.168 27.740 -0.059 0.000 2.050 5063 C HN 0.485 nan 8.230 nan 0.000 0.493 5064 R N 0.829 121.313 120.500 -0.026 0.000 2.073 5064 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 5064 R C 1.889 178.182 176.300 -0.011 0.000 1.134 5064 R CA 1.556 57.650 56.100 -0.009 0.000 0.952 5064 R CB -0.915 29.375 30.300 -0.018 0.000 0.850 5064 R HN 0.336 nan 8.270 nan 0.000 0.433 5065 L N 0.035 121.239 121.223 -0.031 0.000 2.129 5065 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 5065 L C 2.139 179.007 176.870 -0.003 0.000 1.087 5065 L CA 2.278 57.103 54.840 -0.026 0.000 0.757 5065 L CB -0.612 41.419 42.059 -0.046 0.000 0.896 5065 L HN 0.435 nan 8.230 nan 0.000 0.434 5066 H N -1.206 117.820 119.070 -0.074 0.000 2.448 5066 H HA -0.020 4.536 4.556 -0.000 0.000 0.292 5066 H C 2.036 177.332 175.328 -0.054 0.000 1.035 5066 H CA 1.417 57.428 56.048 -0.062 0.000 1.349 5066 H CB 0.295 30.014 29.762 -0.070 0.000 1.425 5066 H HN 0.431 nan 8.280 nan 0.000 0.539 5067 E N 0.128 120.328 120.200 -0.000 0.000 2.216 5067 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 5067 E C 1.978 178.526 176.600 -0.087 0.000 0.988 5067 E CA 0.717 57.087 56.400 -0.051 0.000 0.834 5067 E CB 0.212 29.905 29.700 -0.011 0.000 0.772 5067 E HN 0.503 nan 8.360 nan 0.000 0.479 5068 L N 0.209 121.390 121.223 -0.070 0.000 2.156 5068 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 5068 L C 2.562 179.381 176.870 -0.085 0.000 1.095 5068 L CA 0.837 55.639 54.840 -0.063 0.000 0.770 5068 L CB -0.163 41.871 42.059 -0.042 0.000 0.914 5068 L HN -0.007 nan 8.230 nan 0.000 0.439 5069 R N -0.220 120.208 120.500 -0.121 0.000 2.240 5069 R HA -0.033 4.307 4.340 -0.000 0.000 0.203 5069 R C 1.114 177.315 176.300 -0.164 0.000 1.011 5069 R CA 0.718 56.741 56.100 -0.129 0.000 1.007 5069 R CB 0.407 30.629 30.300 -0.131 0.000 0.911 5069 R HN 0.277 nan 8.270 nan 0.000 0.468 5070 E N -0.497 119.570 120.200 -0.222 0.000 2.676 5070 E HA 0.052 4.402 4.350 -0.000 0.000 0.222 5070 E C -0.331 176.188 176.600 -0.135 0.000 0.968 5070 E CA -0.101 56.176 56.400 -0.205 0.000 1.090 5070 E CB 1.082 30.582 29.700 -0.333 0.000 1.066 5070 E HN 0.027 nan 8.360 nan 0.000 0.496 5071 K N 1.334 121.667 120.400 -0.111 0.000 2.905 5071 K HA -0.225 4.095 4.320 -0.000 0.000 0.256 5071 K C 0.051 176.606 176.600 -0.075 0.000 1.008 5071 K CA 1.072 57.312 56.287 -0.078 0.000 0.752 5071 K CB -0.702 31.763 32.500 -0.059 0.000 1.216 5071 K HN 0.156 nan 8.250 nan 0.000 0.479 5072 E N 0.045 120.194 120.200 -0.086 0.000 2.343 5072 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 5072 E C -0.844 175.728 176.600 -0.046 0.000 0.910 5072 E CA -0.888 55.472 56.400 -0.067 0.000 0.757 5072 E CB 1.473 31.143 29.700 -0.050 0.000 1.218 5072 E HN 0.111 nan 8.360 nan 0.000 0.435 5073 R N 2.136 122.589 120.500 -0.078 0.000 2.585 5073 R HA 0.090 4.430 4.340 -0.000 0.000 0.275 5073 R C 0.509 176.812 176.300 0.005 0.000 1.018 5073 R CA 0.262 56.306 56.100 -0.094 0.000 1.072 5073 R CB 0.278 30.440 30.300 -0.230 0.000 0.953 5073 R HN 0.468 nan 8.270 nan 0.000 0.419 5074 I N 2.438 123.033 120.570 0.043 0.000 2.529 5074 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 5074 I C 0.266 176.366 176.117 -0.028 0.000 1.082 5074 I CA 0.150 61.458 61.300 0.014 0.000 1.406 5074 I CB 0.927 38.861 38.000 -0.110 0.000 1.405 5074 I HN 0.673 nan 8.210 nan 0.000 0.548 5075 S N 5.619 121.300 115.700 -0.031 0.000 2.565 5075 S HA 0.165 4.635 4.470 -0.000 0.000 0.274 5075 S C 1.133 175.739 174.600 0.011 0.000 1.309 5075 S CA -0.892 57.315 58.200 0.011 0.000 1.043 5075 S CB 1.686 64.902 63.200 0.027 0.000 0.939 5075 S HN 0.554 nan 8.310 nan 0.000 0.504 5076 V N 2.991 122.957 119.914 0.087 0.000 2.317 5076 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 5076 V C 2.969 179.082 176.094 0.030 0.000 1.065 5076 V CA 2.438 64.814 62.300 0.125 0.000 1.049 5076 V CB -1.905 30.073 31.823 0.259 0.000 0.651 5076 V HN 1.049 nan 8.190 nan 0.000 0.450 5077 A N -0.013 122.848 122.820 0.069 0.000 1.892 5077 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 5077 A C 2.365 179.770 177.584 -0.299 0.000 1.188 5077 A CA 2.565 54.495 52.037 -0.179 0.000 0.631 5077 A CB -0.742 18.297 19.000 0.066 0.000 0.822 5077 A HN 0.641 nan 8.150 nan 0.000 0.447 5078 A N -0.958 121.761 122.820 -0.168 0.000 1.984 5078 A HA 0.426 4.746 4.320 -0.000 0.000 0.214 5078 A C 2.414 179.876 177.584 -0.203 0.000 1.173 5078 A CA 1.389 53.314 52.037 -0.187 0.000 0.673 5078 A CB -0.785 18.105 19.000 -0.183 0.000 0.830 5078 A HN 0.979 nan 8.150 nan 0.000 0.453 5079 A N 0.737 123.451 122.820 -0.176 0.000 1.883 5079 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 5079 A C 2.556 180.066 177.584 -0.124 0.000 1.186 5079 A CA 2.521 54.474 52.037 -0.139 0.000 0.624 5079 A CB -0.990 17.966 19.000 -0.073 0.000 0.822 5079 A HN 0.974 nan 8.150 nan 0.000 0.444 5080 S N -0.260 115.335 115.700 -0.176 0.000 2.387 5080 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 5080 S C 1.874 176.358 174.600 -0.193 0.000 1.026 5080 S CA 1.598 59.683 58.200 -0.192 0.000 0.972 5080 S CB -0.325 62.676 63.200 -0.333 0.000 0.814 5080 S HN 0.521 nan 8.310 nan 0.000 0.477 5081 K N 0.961 121.216 120.400 -0.243 0.000 2.362 5081 K HA 0.208 4.528 4.320 -0.000 0.000 0.200 5081 K C 1.765 178.317 176.600 -0.080 0.000 1.046 5081 K CA 0.898 57.083 56.287 -0.169 0.000 0.952 5081 K CB -0.360 32.034 32.500 -0.177 0.000 0.753 5081 K HN 0.527 nan 8.250 nan 0.000 0.466 5082 I N 0.077 120.610 120.570 -0.061 0.000 2.333 5082 I HA -0.200 3.970 4.170 -0.000 0.000 0.246 5082 I C 1.939 178.129 176.117 0.122 0.000 1.106 5082 I CA 0.494 61.809 61.300 0.024 0.000 1.411 5082 I CB -0.071 37.919 38.000 -0.017 0.000 1.082 5082 I HN 0.220 nan 8.210 nan 0.000 0.420 5083 L N 0.229 121.507 121.223 0.092 0.000 2.044 5083 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 5083 L C 2.695 179.570 176.870 0.008 0.000 1.075 5083 L CA 2.035 56.949 54.840 0.123 0.000 0.747 5083 L CB -0.620 41.496 42.059 0.094 0.000 0.903 5083 L HN 0.207 nan 8.230 nan 0.000 0.435 5084 S N -0.496 115.185 115.700 -0.032 0.000 2.374 5084 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 5084 S C 1.846 176.440 174.600 -0.010 0.000 1.037 5084 S CA 2.163 60.332 58.200 -0.051 0.000 1.024 5084 S CB -0.772 62.377 63.200 -0.085 0.000 0.861 5084 S HN 0.715 nan 8.310 nan 0.000 0.456 5085 N N 0.633 119.337 118.700 0.006 0.000 2.216 5085 N HA 0.031 4.771 4.740 -0.000 0.000 0.183 5085 N C 1.882 177.416 175.510 0.040 0.000 1.017 5085 N CA 0.985 54.063 53.050 0.046 0.000 0.861 5085 N CB -0.198 38.312 38.487 0.038 0.000 0.986 5085 N HN 0.314 nan 8.380 nan 0.000 0.428 5086 L N 1.128 122.349 121.223 -0.004 0.000 2.093 5086 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 5086 L C 1.840 178.581 176.870 -0.216 0.000 1.085 5086 L CA 1.472 56.224 54.840 -0.146 0.000 0.755 5086 L CB -0.588 41.287 42.059 -0.306 0.000 0.904 5086 L HN 0.040 nan 8.230 nan 0.000 0.435 5087 V N -0.722 119.078 119.914 -0.191 0.000 2.649 5087 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 5087 V C 2.254 178.333 176.094 -0.026 0.000 1.054 5087 V CA 1.141 63.324 62.300 -0.195 0.000 1.073 5087 V CB -0.415 31.294 31.823 -0.190 0.000 0.699 5087 V HN 0.575 nan 8.190 nan 0.000 0.463 5088 Y N 0.378 120.621 120.300 -0.096 0.000 2.439 5088 Y HA -0.145 4.405 4.550 -0.000 0.000 0.292 5088 Y C 2.447 178.307 175.900 -0.068 0.000 1.130 5088 Y CA 1.581 59.641 58.100 -0.067 0.000 1.254 5088 Y CB -0.078 38.347 38.460 -0.059 0.000 1.000 5088 Y HN 0.270 nan 8.280 nan 0.000 0.554 5089 Q N -0.929 118.802 119.800 -0.115 0.000 2.167 5089 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 5089 Q C 0.204 176.004 176.000 -0.333 0.000 0.970 5089 Q CA 1.193 56.846 55.803 -0.251 0.000 0.855 5089 Q CB -0.108 28.500 28.738 -0.217 0.000 0.911 5089 Q HN 0.606 nan 8.270 nan 0.000 0.438 5090 Y N 0.555 120.696 120.300 -0.265 0.000 2.867 5090 Y HA 0.192 4.742 4.550 0.000 0.000 0.351 5090 Y C -0.160 175.624 175.900 -0.193 0.000 1.046 5090 Y CA -0.341 57.630 58.100 -0.215 0.000 1.520 5090 Y CB 0.159 38.490 38.460 -0.215 0.000 1.337 5090 Y HN -0.163 nan 8.280 nan 0.000 0.525 5091 K N 0.525 120.839 120.400 -0.144 0.000 2.412 5091 K HA 0.307 4.627 4.320 -0.000 0.000 0.281 5091 K C 1.095 177.653 176.600 -0.071 0.000 1.027 5091 K CA 0.797 57.009 56.287 -0.125 0.000 0.989 5091 K CB 0.194 32.550 32.500 -0.241 0.000 0.935 5091 K HN 0.562 nan 8.250 nan 0.000 0.475 5092 G N 3.098 111.880 108.800 -0.030 0.000 2.366 5092 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.299 5092 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.299 5092 G C 0.476 175.368 174.900 -0.012 0.000 1.020 5092 G CA 0.446 45.535 45.100 -0.018 0.000 1.026 5092 G HN 0.779 nan 8.290 nan 0.000 0.512 5093 A N -0.717 122.110 122.820 0.012 0.000 2.303 5093 A HA 0.655 4.975 4.320 -0.000 0.000 0.217 5093 A C 2.027 179.625 177.584 0.022 0.000 1.205 5093 A CA 1.300 53.356 52.037 0.032 0.000 0.875 5093 A CB 0.176 19.238 19.000 0.103 0.000 0.910 5093 A HN 2.441 nan 8.150 nan 0.000 0.501 5094 G N -0.627 108.178 108.800 0.010 0.000 2.155 5094 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.135 5094 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.135 5094 G C -0.100 174.796 174.900 -0.007 0.000 1.023 5094 G CA -0.175 44.925 45.100 -0.001 0.000 0.688 5094 G HN 0.295 nan 8.290 nan 0.000 0.499 5095 L N 1.071 122.288 121.223 -0.009 0.000 2.426 5095 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 5095 L C 0.735 177.599 176.870 -0.010 0.000 1.169 5095 L CA 0.237 55.065 54.840 -0.020 0.000 0.836 5095 L CB 1.613 43.638 42.059 -0.057 0.000 1.112 5095 L HN 0.279 nan 8.230 nan 0.000 0.465 5096 S N 5.682 121.381 115.700 -0.001 0.000 2.745 5096 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 5096 S C -0.708 173.898 174.600 0.011 0.000 1.170 5096 S CA -0.776 57.426 58.200 0.003 0.000 1.119 5096 S CB 0.465 63.666 63.200 0.001 0.000 1.035 5096 S HN 0.571 nan 8.310 nan 0.000 0.483 5097 M N 2.796 122.397 119.600 0.002 0.000 2.413 5097 M HA 0.771 5.251 4.480 -0.000 0.000 0.287 5097 M C -0.649 175.633 176.300 -0.031 0.000 1.186 5097 M CA -0.787 54.513 55.300 -0.000 0.000 0.927 5097 M CB 1.734 34.343 32.600 0.016 0.000 1.715 5097 M HN 0.521 nan 8.290 nan 0.000 0.478 5098 G N 1.139 109.928 108.800 -0.017 0.000 2.782 5098 G HA2 0.598 4.558 3.960 -0.000 0.000 0.280 5098 G HA3 0.598 4.558 3.960 -0.000 0.000 0.280 5098 G C -1.611 173.280 174.900 -0.016 0.000 1.526 5098 G CA -0.378 44.704 45.100 -0.029 0.000 1.083 5098 G HN 0.849 nan 8.290 nan 0.000 0.552 5099 T N 1.377 115.844 114.554 -0.145 0.000 2.909 5099 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 5099 T C -0.733 173.924 174.700 -0.071 0.000 1.073 5099 T CA -0.569 61.493 62.100 -0.063 0.000 0.999 5099 T CB 1.313 70.149 68.868 -0.053 0.000 1.098 5099 T HN 0.273 nan 8.240 nan 0.000 0.477 5100 M N 4.793 124.409 119.600 0.026 0.000 2.088 5100 M HA 0.505 4.985 4.480 -0.000 0.000 0.346 5100 M C -0.528 175.806 176.300 0.056 0.000 1.111 5100 M CA -0.537 54.805 55.300 0.070 0.000 1.017 5100 M CB 1.050 33.740 32.600 0.149 0.000 1.568 5100 M HN 0.379 nan 8.290 nan 0.000 0.445 5101 I N 3.116 123.735 120.570 0.083 0.000 2.325 5101 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 5101 I C -0.565 175.635 176.117 0.137 0.000 1.019 5101 I CA -0.329 61.024 61.300 0.089 0.000 1.302 5101 I CB 0.449 38.504 38.000 0.092 0.000 1.401 5101 I HN 0.661 nan 8.210 nan 0.000 0.485 5102 C N 4.925 124.284 119.300 0.099 0.000 2.408 5102 C HA 0.925 5.385 4.460 -0.000 0.000 0.321 5102 C C 0.576 175.652 174.990 0.142 0.000 1.245 5102 C CA -0.523 58.563 59.018 0.114 0.000 1.523 5102 C CB 0.966 28.747 27.740 0.068 0.000 2.178 5102 C HN 0.996 nan 8.230 nan 0.000 0.488 5103 G N 1.156 110.058 108.800 0.169 0.000 2.677 5103 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 5103 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 5103 G C -2.357 172.696 174.900 0.254 0.000 1.435 5103 G CA -0.158 45.075 45.100 0.221 0.000 0.826 5103 G HN 0.495 nan 8.290 nan 0.000 0.491 5104 Y N 1.886 122.270 120.300 0.140 0.000 2.349 5104 Y HA 0.641 5.191 4.550 -0.000 0.000 0.324 5104 Y C 0.185 176.145 175.900 0.100 0.000 1.005 5104 Y CA -1.274 56.890 58.100 0.107 0.000 1.240 5104 Y CB 1.423 39.935 38.460 0.087 0.000 1.117 5104 Y HN 0.816 nan 8.280 nan 0.000 0.463 5105 T N 1.293 116.044 114.554 0.330 0.000 2.932 5105 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 5105 T C 1.059 175.812 174.700 0.088 0.000 1.039 5105 T CA -0.829 61.350 62.100 0.132 0.000 1.024 5105 T CB 2.357 71.286 68.868 0.102 0.000 1.090 5105 T HN 0.478 nan 8.240 nan 0.000 0.496 5106 R N 1.298 121.802 120.500 0.008 0.000 2.136 5106 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 5106 R C 1.757 178.089 176.300 0.052 0.000 1.131 5106 R CA 2.264 58.364 56.100 0.001 0.000 0.937 5106 R CB -0.752 29.538 30.300 -0.016 0.000 0.863 5106 R HN 0.746 nan 8.270 nan 0.000 0.435 5107 K N -0.228 120.207 120.400 0.058 0.000 2.243 5107 K HA 0.050 4.370 4.320 -0.000 0.000 0.201 5107 K C 1.739 178.394 176.600 0.092 0.000 1.051 5107 K CA 1.573 57.899 56.287 0.064 0.000 0.970 5107 K CB 0.149 32.679 32.500 0.050 0.000 0.755 5107 K HN 0.402 nan 8.250 nan 0.000 0.465 5108 E N -0.067 120.207 120.200 0.123 0.000 2.389 5108 E HA 0.196 4.546 4.350 -0.000 0.000 0.199 5108 E C 0.565 177.263 176.600 0.163 0.000 0.978 5108 E CA 0.187 56.669 56.400 0.136 0.000 0.912 5108 E CB 0.473 30.263 29.700 0.150 0.000 0.907 5108 E HN 0.290 nan 8.360 nan 0.000 0.494 5109 G N 2.015 110.960 108.800 0.241 0.000 2.693 5109 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 5109 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 5109 G C -2.717 172.281 174.900 0.164 0.000 1.354 5109 G CA -0.950 44.339 45.100 0.316 0.000 0.873 5109 G HN -0.046 nan 8.290 nan 0.000 0.562 5110 P HA 0.406 nan 4.420 nan 0.000 0.267 5110 P C -0.196 177.070 177.300 -0.057 0.000 1.209 5110 P CA 0.625 63.488 63.100 -0.396 0.000 0.763 5110 P CB 1.059 32.436 31.700 -0.538 0.000 0.816 5111 T N 4.585 119.150 114.554 0.018 0.000 2.991 5111 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 5111 T C -0.425 174.320 174.700 0.074 0.000 1.015 5111 T CA -0.305 61.825 62.100 0.049 0.000 1.007 5111 T CB 0.462 69.394 68.868 0.107 0.000 1.034 5111 T HN 0.153 nan 8.240 nan 0.000 0.446 5112 I N 3.546 124.132 120.570 0.025 0.000 2.436 5112 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 5112 I C -1.238 174.919 176.117 0.067 0.000 1.010 5112 I CA -0.893 60.478 61.300 0.120 0.000 1.098 5112 I CB 1.580 39.697 38.000 0.196 0.000 1.266 5112 I HN 0.576 nan 8.210 nan 0.000 0.434 5113 Y N 5.224 125.635 120.300 0.184 0.000 2.364 5113 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 5113 Y C -0.470 175.463 175.900 0.054 0.000 0.975 5113 Y CA -0.645 57.541 58.100 0.144 0.000 1.089 5113 Y CB 1.794 40.295 38.460 0.068 0.000 1.192 5113 Y HN 0.423 nan 8.280 nan 0.000 0.454 5114 Y N 3.668 123.911 120.300 -0.095 0.000 2.341 5114 Y HA 0.668 5.218 4.550 -0.000 0.000 0.340 5114 Y C -1.391 174.415 175.900 -0.157 0.000 0.997 5114 Y CA -0.894 56.976 58.100 -0.382 0.000 1.149 5114 Y CB 0.716 38.448 38.460 -1.214 0.000 1.171 5114 Y HN 0.343 nan 8.280 nan 0.000 0.494 5115 V N 7.142 126.599 119.914 -0.761 0.000 2.531 5115 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 5115 V C -0.997 174.696 176.094 -0.668 0.000 1.034 5115 V CA -0.717 61.253 62.300 -0.549 0.000 0.865 5115 V CB 1.627 33.307 31.823 -0.238 0.000 0.995 5115 V HN 0.871 nan 8.190 nan 0.000 0.424 5116 D N 2.354 122.449 120.400 -0.508 0.000 2.531 5116 D HA 0.374 5.014 4.640 -0.000 0.000 0.244 5116 D C 0.917 177.143 176.300 -0.124 0.000 1.090 5116 D CA -0.489 53.328 54.000 -0.306 0.000 0.989 5116 D CB 1.717 42.372 40.800 -0.241 0.000 1.433 5116 D HN 0.168 nan 8.370 nan 0.000 0.492 5117 S N -0.121 115.538 115.700 -0.067 0.000 2.389 5117 S HA -0.218 4.252 4.470 -0.000 0.000 0.231 5117 S C 1.088 175.690 174.600 0.002 0.000 1.052 5117 S CA 1.751 59.932 58.200 -0.031 0.000 1.053 5117 S CB -0.461 62.732 63.200 -0.012 0.000 0.886 5117 S HN 0.584 nan 8.310 nan 0.000 0.456 5118 D N 0.231 120.642 120.400 0.020 0.000 2.221 5118 D HA 0.008 4.648 4.640 -0.000 0.000 0.204 5118 D C 1.635 178.001 176.300 0.110 0.000 0.982 5118 D CA 1.350 55.385 54.000 0.059 0.000 0.857 5118 D CB -0.336 40.501 40.800 0.061 0.000 0.934 5118 D HN 0.605 nan 8.370 nan 0.000 0.475 5119 G N -0.488 108.355 108.800 0.071 0.000 2.192 5119 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 5119 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 5119 G C 0.378 175.260 174.900 -0.030 0.000 0.999 5119 G CA 0.139 45.290 45.100 0.084 0.000 0.659 5119 G HN 0.260 nan 8.290 nan 0.000 0.503 5120 T N 0.720 115.263 114.554 -0.019 0.000 2.919 5120 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 5120 T C 0.308 174.985 174.700 -0.039 0.000 1.031 5120 T CA 0.430 62.530 62.100 -0.001 0.000 1.127 5120 T CB 1.595 70.515 68.868 0.087 0.000 0.952 5120 T HN 0.565 nan 8.240 nan 0.000 0.540 5121 R N 2.727 123.240 120.500 0.022 0.000 2.514 5121 R HA 0.596 4.936 4.340 -0.000 0.000 0.296 5121 R C -1.839 174.576 176.300 0.192 0.000 1.012 5121 R CA -0.586 55.553 56.100 0.065 0.000 0.897 5121 R CB 0.774 31.082 30.300 0.014 0.000 1.184 5121 R HN 0.593 nan 8.270 nan 0.000 0.440 5122 L N 4.169 125.558 121.223 0.277 0.000 2.439 5122 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 5122 L C -0.760 176.304 176.870 0.323 0.000 0.972 5122 L CA -0.830 54.193 54.840 0.305 0.000 0.836 5122 L CB 2.183 44.437 42.059 0.324 0.000 1.255 5122 L HN 0.595 nan 8.230 nan 0.000 0.404 5123 K N 2.011 122.508 120.400 0.162 0.000 2.249 5123 K HA 0.652 4.972 4.320 -0.000 0.000 0.280 5123 K C -0.091 176.582 176.600 0.120 0.000 1.033 5123 K CA -0.020 56.200 56.287 -0.110 0.000 0.946 5123 K CB 1.295 33.591 32.500 -0.340 0.000 1.005 5123 K HN 0.741 nan 8.250 nan 0.000 0.469 5124 G N 2.424 111.303 108.800 0.132 0.000 2.721 5124 G HA2 0.179 4.139 3.960 -0.000 0.000 0.296 5124 G HA3 0.179 4.139 3.960 -0.000 0.000 0.296 5124 G C -0.918 173.897 174.900 -0.141 0.000 1.383 5124 G CA -0.569 44.461 45.100 -0.115 0.000 0.788 5124 G HN 0.629 nan 8.290 nan 0.000 0.500 5125 D N -1.188 119.072 120.400 -0.233 0.000 2.463 5125 D HA 0.223 4.863 4.640 -0.000 0.000 0.237 5125 D C 0.453 176.663 176.300 -0.151 0.000 1.013 5125 D CA 0.526 54.486 54.000 -0.066 0.000 0.910 5125 D CB 0.819 41.652 40.800 0.054 0.000 1.080 5125 D HN 0.272 nan 8.370 nan 0.000 0.498 5126 I N 0.630 120.965 120.570 -0.392 0.000 2.478 5126 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 5126 I C -1.462 174.352 176.117 -0.504 0.000 1.042 5126 I CA -0.773 60.316 61.300 -0.351 0.000 1.067 5126 I CB 1.771 39.542 38.000 -0.381 0.000 1.233 5126 I HN -0.255 nan 8.210 nan 0.000 0.431 5127 F N 4.762 124.687 119.950 -0.042 0.000 2.562 5127 F HA 0.504 5.031 4.527 -0.000 0.000 0.319 5127 F C -0.299 175.378 175.800 -0.205 0.000 1.154 5127 F CA -0.934 57.034 58.000 -0.052 0.000 0.931 5127 F CB 1.810 40.836 39.000 0.042 0.000 1.198 5127 F HN 0.358 nan 8.300 nan 0.000 0.444 5128 C N 2.877 122.039 119.300 -0.230 0.000 2.507 5128 C HA 0.938 5.398 4.460 -0.000 0.000 0.319 5128 C C -0.327 174.707 174.990 0.073 0.000 1.208 5128 C CA -1.199 57.686 59.018 -0.222 0.000 1.619 5128 C CB 1.393 28.778 27.740 -0.591 0.000 2.230 5128 C HN 0.623 nan 8.230 nan 0.000 0.492 5129 V N 2.040 122.007 119.914 0.088 0.000 2.808 5129 V HA 0.959 5.079 4.120 -0.000 0.000 0.308 5129 V C 0.230 176.388 176.094 0.107 0.000 1.099 5129 V CA 1.211 63.589 62.300 0.129 0.000 0.920 5129 V CB 1.831 33.759 31.823 0.174 0.000 1.014 5129 V HN 1.583 nan 8.190 nan 0.000 0.425 5130 G N 3.157 112.021 108.800 0.106 0.000 2.371 5130 G HA2 0.065 4.025 3.960 -0.000 0.000 0.663 5130 G HA3 0.065 4.025 3.960 -0.000 0.000 0.663 5130 G C 0.665 175.626 174.900 0.101 0.000 1.311 5130 G CA 0.306 45.462 45.100 0.094 0.000 0.985 5130 G HN 1.437 nan 8.290 nan 0.000 0.566 5131 S N -1.031 114.737 115.700 0.113 0.000 2.370 5131 S HA 0.054 4.524 4.470 -0.000 0.000 0.226 5131 S C 2.159 176.853 174.600 0.157 0.000 1.033 5131 S CA 2.242 60.525 58.200 0.138 0.000 1.011 5131 S CB -0.325 62.994 63.200 0.198 0.000 0.852 5131 S HN 2.143 nan 8.310 nan 0.000 0.457 5132 G N 1.683 110.604 108.800 0.202 0.000 3.440 5132 G HA2 0.245 4.205 3.960 -0.000 0.000 0.263 5132 G HA3 0.245 4.205 3.960 -0.000 0.000 0.263 5132 G C 1.108 176.139 174.900 0.218 0.000 1.236 5132 G CA 0.110 45.408 45.100 0.331 0.000 0.927 5132 G HN 0.746 nan 8.290 nan 0.000 0.530 5133 Q N 0.157 120.030 119.800 0.122 0.000 2.124 5133 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 5133 Q C 2.121 178.231 176.000 0.184 0.000 0.977 5133 Q CA 2.020 57.907 55.803 0.140 0.000 0.850 5133 Q CB -0.948 27.897 28.738 0.178 0.000 0.901 5133 Q HN 0.311 nan 8.270 nan 0.000 0.429 5134 T N -1.417 113.137 114.554 -0.001 0.000 2.867 5134 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 5134 T C 1.399 176.045 174.700 -0.090 0.000 1.057 5134 T CA 1.017 63.059 62.100 -0.097 0.000 1.136 5134 T CB -0.397 68.259 68.868 -0.354 0.000 0.874 5134 T HN 0.252 nan 8.240 nan 0.000 0.466 5135 F N 2.385 122.395 119.950 0.100 0.000 2.163 5135 F HA 0.318 4.845 4.527 0.000 0.000 0.297 5135 F C 2.951 178.783 175.800 0.053 0.000 1.094 5135 F CA 0.195 58.237 58.000 0.071 0.000 1.290 5135 F CB -1.258 37.781 39.000 0.065 0.000 1.017 5135 F HN 0.231 nan 8.300 nan 0.000 0.483 5136 A N -0.458 122.492 122.820 0.218 0.000 1.865 5136 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 5136 A C 2.057 179.638 177.584 -0.005 0.000 1.191 5136 A CA 1.700 53.770 52.037 0.054 0.000 0.623 5136 A CB -1.549 17.428 19.000 -0.038 0.000 0.826 5136 A HN 0.390 nan 8.150 nan 0.000 0.444 5137 Y N 0.294 120.592 120.300 -0.004 0.000 2.193 5137 Y HA -0.196 4.354 4.550 0.000 0.000 0.285 5137 Y C 2.775 178.649 175.900 -0.044 0.000 1.166 5137 Y CA 1.219 59.290 58.100 -0.049 0.000 1.181 5137 Y CB -0.922 37.501 38.460 -0.062 0.000 0.976 5137 Y HN 0.338 nan 8.280 nan 0.000 0.520 5138 G N -0.923 107.965 108.800 0.146 0.000 2.446 5138 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 5138 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 5138 G C 1.807 176.738 174.900 0.052 0.000 1.168 5138 G CA 1.445 46.600 45.100 0.091 0.000 0.771 5138 G HN 0.306 nan 8.290 nan 0.000 0.551 5139 V N 0.279 120.219 119.914 0.043 0.000 2.379 5139 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 5139 V C 2.788 178.861 176.094 -0.037 0.000 1.044 5139 V CA 1.024 63.327 62.300 0.005 0.000 1.036 5139 V CB -0.304 31.522 31.823 0.006 0.000 0.664 5139 V HN 0.215 nan 8.190 nan 0.000 0.453 5140 L N 0.090 121.262 121.223 -0.085 0.000 1.994 5140 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 5140 L C 2.249 179.055 176.870 -0.107 0.000 1.071 5140 L CA 1.954 56.683 54.840 -0.184 0.000 0.745 5140 L CB -1.137 40.738 42.059 -0.308 0.000 0.892 5140 L HN 0.319 nan 8.230 nan 0.000 0.431 5141 D N -1.042 119.332 120.400 -0.043 0.000 2.133 5141 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 5141 D C 2.314 178.631 176.300 0.029 0.000 0.997 5141 D CA 1.696 55.697 54.000 0.002 0.000 0.840 5141 D CB -0.016 40.802 40.800 0.030 0.000 0.947 5141 D HN 0.467 nan 8.370 nan 0.000 0.452 5142 S N -0.182 115.530 115.700 0.019 0.000 2.395 5142 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 5142 S C 1.023 175.638 174.600 0.025 0.000 1.027 5142 S CA 0.344 58.556 58.200 0.021 0.000 0.965 5142 S CB -0.322 62.885 63.200 0.011 0.000 0.812 5142 S HN 0.197 nan 8.310 nan 0.000 0.482 5143 N N 0.432 119.144 118.700 0.020 0.000 2.761 5143 N HA 0.271 5.011 4.740 -0.000 0.000 0.317 5143 N C -1.569 173.961 175.510 0.033 0.000 1.546 5143 N CA -0.313 52.747 53.050 0.017 0.000 1.015 5143 N CB 0.528 39.021 38.487 0.010 0.000 1.343 5143 N HN 0.498 nan 8.380 nan 0.000 0.504 5144 Y N 1.133 121.379 120.300 -0.089 0.000 2.426 5144 Y HA 0.399 4.949 4.550 -0.000 0.000 0.325 5144 Y C -1.013 174.875 175.900 -0.020 0.000 0.989 5144 Y CA -0.968 57.063 58.100 -0.115 0.000 1.284 5144 Y CB 0.338 38.684 38.460 -0.190 0.000 1.104 5144 Y HN -0.157 nan 8.280 nan 0.000 0.481 5145 K N 4.621 124.764 120.400 -0.427 0.000 2.087 5145 K HA 0.130 4.450 4.320 -0.000 0.000 0.255 5145 K C 0.426 176.638 176.600 -0.647 0.000 0.988 5145 K CA -0.526 55.525 56.287 -0.394 0.000 0.915 5145 K CB 0.581 32.996 32.500 -0.142 0.000 1.043 5145 K HN 0.816 nan 8.250 nan 0.000 0.457 5146 W N 2.229 123.239 121.300 -0.483 0.000 2.444 5146 W HA -0.102 4.558 4.660 0.000 0.000 0.308 5146 W C -0.417 176.096 176.519 -0.009 0.000 1.183 5146 W CA 1.399 58.595 57.345 -0.248 0.000 1.340 5146 W CB 0.042 29.457 29.460 -0.075 0.000 1.138 5146 W HN 0.674 nan 8.180 nan 0.000 0.510 5147 D N 2.324 122.844 120.400 0.199 0.000 2.608 5147 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 5147 D C -0.730 175.612 176.300 0.069 0.000 1.123 5147 D CA 0.090 54.176 54.000 0.143 0.000 1.030 5147 D CB -0.450 40.476 40.800 0.209 0.000 1.093 5147 D HN -0.188 nan 8.370 nan 0.000 0.497 5148 L N 1.741 123.008 121.223 0.073 0.000 2.289 5148 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 5148 L C 0.251 177.193 176.870 0.120 0.000 1.049 5148 L CA -0.533 54.330 54.840 0.039 0.000 0.804 5148 L CB 1.389 43.400 42.059 -0.080 0.000 1.195 5148 L HN 0.337 nan 8.230 nan 0.000 0.428 5149 S N 2.451 118.188 115.700 0.062 0.000 2.563 5149 S HA 0.021 4.491 4.470 -0.000 0.000 0.294 5149 S C 1.462 176.117 174.600 0.091 0.000 1.279 5149 S CA -0.625 57.620 58.200 0.075 0.000 1.069 5149 S CB 0.339 63.558 63.200 0.031 0.000 0.828 5149 S HN 0.430 nan 8.310 nan 0.000 0.497 5150 V N 1.722 121.732 119.914 0.159 0.000 2.794 5150 V HA -0.171 3.949 4.120 -0.000 0.000 0.260 5150 V C 2.475 178.531 176.094 -0.064 0.000 1.103 5150 V CA 2.114 64.494 62.300 0.133 0.000 1.125 5150 V CB -1.098 30.759 31.823 0.057 0.000 0.702 5150 V HN 0.956 nan 8.190 nan 0.000 0.494 5151 E N -0.379 119.807 120.200 -0.023 0.000 2.166 5151 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 5151 E C 1.715 178.310 176.600 -0.009 0.000 0.967 5151 E CA 0.495 56.879 56.400 -0.027 0.000 0.840 5151 E CB 0.126 29.829 29.700 0.005 0.000 0.795 5151 E HN 0.560 nan 8.360 nan 0.000 0.470 5152 D N 0.448 120.838 120.400 -0.016 0.000 2.117 5152 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 5152 D C 1.624 177.932 176.300 0.012 0.000 0.982 5152 D CA 1.125 55.122 54.000 -0.005 0.000 0.828 5152 D CB -0.009 40.774 40.800 -0.029 0.000 0.967 5152 D HN 0.150 nan 8.370 nan 0.000 0.464 5153 A N 0.075 122.830 122.820 -0.107 0.000 2.119 5153 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 5153 A C 2.196 179.698 177.584 -0.136 0.000 1.152 5153 A CA 0.332 52.249 52.037 -0.200 0.000 0.708 5153 A CB -0.366 18.183 19.000 -0.752 0.000 0.805 5153 A HN 0.201 nan 8.150 nan 0.000 0.460 5154 L N -2.149 118.988 121.223 -0.144 0.000 2.209 5154 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 5154 L C 2.377 179.256 176.870 0.015 0.000 1.094 5154 L CA 1.033 55.800 54.840 -0.120 0.000 0.790 5154 L CB -0.264 41.659 42.059 -0.226 0.000 0.932 5154 L HN 0.642 nan 8.230 nan 0.000 0.447 5155 Y N -0.023 120.251 120.300 -0.043 0.000 2.242 5155 Y HA -0.281 4.269 4.550 -0.000 0.000 0.291 5155 Y C 2.270 178.178 175.900 0.013 0.000 1.137 5155 Y CA 1.461 59.560 58.100 -0.001 0.000 1.181 5155 Y CB 0.048 38.501 38.460 -0.011 0.000 0.989 5155 Y HN 0.109 nan 8.280 nan 0.000 0.527 5156 L N 0.529 121.828 121.223 0.125 0.000 2.042 5156 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 5156 L C 2.381 179.232 176.870 -0.032 0.000 1.076 5156 L CA 2.361 57.222 54.840 0.036 0.000 0.749 5156 L CB -1.279 40.793 42.059 0.022 0.000 0.893 5156 L HN 0.316 nan 8.230 nan 0.000 0.432 5157 G N -1.048 107.795 108.800 0.073 0.000 2.404 5157 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.215 5157 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.215 5157 G C 1.684 176.561 174.900 -0.039 0.000 1.174 5157 G CA 0.688 45.843 45.100 0.091 0.000 0.780 5157 G HN 0.406 nan 8.290 nan 0.000 0.537 5158 K N 0.200 120.533 120.400 -0.111 0.000 2.127 5158 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 5158 K C 2.509 178.988 176.600 -0.202 0.000 1.047 5158 K CA 1.686 57.879 56.287 -0.158 0.000 0.927 5158 K CB -0.016 32.374 32.500 -0.185 0.000 0.716 5158 K HN 0.255 nan 8.250 nan 0.000 0.450 5159 R N -0.324 120.001 120.500 -0.292 0.000 2.175 5159 R HA 0.152 4.492 4.340 -0.000 0.000 0.202 5159 R C 1.904 178.163 176.300 -0.068 0.000 1.018 5159 R CA 1.211 57.178 56.100 -0.222 0.000 1.029 5159 R CB -0.237 29.851 30.300 -0.354 0.000 0.959 5159 R HN -0.034 nan 8.270 nan 0.000 0.480 5160 S N 0.784 116.447 115.700 -0.062 0.000 2.419 5160 S HA -0.017 4.453 4.470 -0.000 0.000 0.233 5160 S C 1.537 176.145 174.600 0.014 0.000 1.016 5160 S CA 0.936 59.125 58.200 -0.019 0.000 0.974 5160 S CB -0.151 63.017 63.200 -0.053 0.000 0.786 5160 S HN 0.226 nan 8.310 nan 0.000 0.492 5161 I N 0.722 121.290 120.570 -0.003 0.000 2.406 5161 I HA -0.009 4.161 4.170 -0.000 0.000 0.249 5161 I C 2.097 178.224 176.117 0.016 0.000 1.122 5161 I CA 0.699 62.005 61.300 0.011 0.000 1.431 5161 I CB -1.076 36.920 38.000 -0.007 0.000 1.087 5161 I HN 0.279 nan 8.210 nan 0.000 0.424 5162 L N 1.686 122.916 121.223 0.011 0.000 1.976 5162 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 5162 L C 2.690 179.622 176.870 0.104 0.000 1.071 5162 L CA 2.263 57.126 54.840 0.039 0.000 0.746 5162 L CB -1.080 41.010 42.059 0.053 0.000 0.890 5162 L HN 0.212 nan 8.230 nan 0.000 0.432 5163 A N -0.485 122.429 122.820 0.156 0.000 1.915 5163 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 5163 A C 2.434 180.033 177.584 0.025 0.000 1.198 5163 A CA 2.862 55.001 52.037 0.171 0.000 0.647 5163 A CB -1.391 17.685 19.000 0.127 0.000 0.825 5163 A HN 0.626 nan 8.150 nan 0.000 0.456 5164 A N -0.719 122.122 122.820 0.035 0.000 1.873 5164 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 5164 A C 2.549 180.082 177.584 -0.086 0.000 1.186 5164 A CA 2.085 54.121 52.037 -0.003 0.000 0.616 5164 A CB -1.110 18.002 19.000 0.186 0.000 0.823 5164 A HN 1.244 nan 8.150 nan 0.000 0.442 5165 A N -0.762 122.036 122.820 -0.037 0.000 1.940 5165 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 5165 A C 2.003 179.509 177.584 -0.130 0.000 1.176 5165 A CA 2.308 54.303 52.037 -0.070 0.000 0.631 5165 A CB -0.898 18.063 19.000 -0.064 0.000 0.814 5165 A HN 0.743 nan 8.150 nan 0.000 0.446 5166 H N -0.113 118.801 119.070 -0.259 0.000 2.274 5166 H HA -0.105 4.451 4.556 -0.000 0.000 0.296 5166 H C 2.376 177.503 175.328 -0.335 0.000 1.061 5166 H CA 2.290 58.134 56.048 -0.339 0.000 1.226 5166 H CB -0.086 29.533 29.762 -0.237 0.000 1.370 5166 H HN 0.274 nan 8.280 nan 0.000 0.507 5167 R N 0.617 120.824 120.500 -0.489 0.000 2.082 5167 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 5167 R C 0.457 176.518 176.300 -0.399 0.000 1.140 5167 R CA 0.956 56.688 56.100 -0.613 0.000 0.920 5167 R CB -1.248 28.402 30.300 -1.084 0.000 0.828 5167 R HN 0.442 nan 8.270 nan 0.000 0.430 5168 D N 0.246 120.462 120.400 -0.307 0.000 2.533 5168 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 5168 D C 0.704 176.888 176.300 -0.193 0.000 1.137 5168 D CA 0.440 54.389 54.000 -0.084 0.000 0.867 5168 D CB 1.164 42.031 40.800 0.112 0.000 1.170 5168 D HN 0.234 nan 8.370 nan 0.000 0.474 5169 A N 4.002 126.628 122.820 -0.323 0.000 1.970 5169 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 5169 A C 1.292 178.673 177.584 -0.340 0.000 1.170 5169 A CA 0.797 52.574 52.037 -0.433 0.000 0.645 5169 A CB -0.372 18.218 19.000 -0.683 0.000 0.816 5169 A HN 0.661 nan 8.150 nan 0.000 0.447 5170 Y N 0.430 120.723 120.300 -0.012 0.000 2.490 5170 Y HA 0.275 4.825 4.550 -0.000 0.000 0.281 5170 Y C 0.739 176.633 175.900 -0.010 0.000 1.174 5170 Y CA -0.515 57.579 58.100 -0.010 0.000 1.295 5170 Y CB -0.183 38.283 38.460 0.011 0.000 1.062 5170 Y HN 0.080 nan 8.280 nan 0.000 0.522 5171 S N -0.785 114.965 115.700 0.083 0.000 2.568 5171 S HA 0.835 5.305 4.470 -0.000 0.000 0.302 5171 S C 0.361 174.950 174.600 -0.019 0.000 1.082 5171 S CA -0.192 58.035 58.200 0.044 0.000 1.009 5171 S CB 2.016 65.255 63.200 0.064 0.000 1.069 5171 S HN 0.479 nan 8.310 nan 0.000 0.500 5172 G N -0.329 108.457 108.800 -0.024 0.000 2.339 5172 G HA2 0.499 4.459 3.960 -0.000 0.000 0.275 5172 G HA3 0.499 4.459 3.960 -0.000 0.000 0.275 5172 G C 0.127 175.000 174.900 -0.044 0.000 1.323 5172 G CA 0.198 45.265 45.100 -0.054 0.000 0.927 5172 G HN 1.726 nan 8.290 nan 0.000 0.486 5173 G N -1.060 107.707 108.800 -0.054 0.000 4.492 5173 G HA2 0.355 4.315 3.960 -0.000 0.000 0.265 5173 G HA3 0.355 4.315 3.960 -0.000 0.000 0.265 5173 G C 0.635 175.520 174.900 -0.025 0.000 1.702 5173 G CA 1.406 46.482 45.100 -0.041 0.000 1.266 5173 G HN 2.796 nan 8.290 nan 0.000 0.643 5174 S N -1.213 114.477 115.700 -0.016 0.000 2.596 5174 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 5174 S C -1.050 173.537 174.600 -0.022 0.000 1.155 5174 S CA -0.127 58.068 58.200 -0.008 0.000 0.827 5174 S CB 2.445 65.652 63.200 0.011 0.000 1.130 5174 S HN 1.459 nan 8.310 nan 0.000 0.467 5175 V N 1.809 121.690 119.914 -0.055 0.000 2.398 5175 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 5175 V C -0.475 175.516 176.094 -0.172 0.000 1.026 5175 V CA -0.748 61.490 62.300 -0.104 0.000 0.868 5175 V CB 0.982 32.724 31.823 -0.136 0.000 0.982 5175 V HN 0.919 nan 8.190 nan 0.000 0.443 5176 N N 4.185 122.856 118.700 -0.049 0.000 2.430 5176 N HA 0.697 5.437 4.740 -0.000 0.000 0.292 5176 N C -1.139 174.403 175.510 0.053 0.000 1.051 5176 N CA -0.562 52.519 53.050 0.050 0.000 0.917 5176 N CB 1.746 40.370 38.487 0.228 0.000 1.164 5176 N HN 0.542 nan 8.380 nan 0.000 0.484 5177 L N 2.520 123.752 121.223 0.016 0.000 2.365 5177 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 5177 L C -1.359 175.593 176.870 0.137 0.000 1.000 5177 L CA -0.786 54.096 54.840 0.069 0.000 0.819 5177 L CB 1.120 43.175 42.059 -0.006 0.000 1.284 5177 L HN 0.548 nan 8.230 nan 0.000 0.418 5178 Y N 0.850 121.258 120.300 0.179 0.000 2.492 5178 Y HA 0.384 4.934 4.550 0.000 0.000 0.346 5178 Y C -0.456 175.595 175.900 0.251 0.000 0.997 5178 Y CA -0.678 57.572 58.100 0.251 0.000 1.025 5178 Y CB 1.985 40.490 38.460 0.075 0.000 1.263 5178 Y HN 0.460 nan 8.280 nan 0.000 0.454 5179 H N 2.114 121.415 119.070 0.385 0.000 2.529 5179 H HA 0.725 5.281 4.556 -0.000 0.000 0.348 5179 H C -1.788 173.742 175.328 0.337 0.000 1.079 5179 H CA -0.908 55.299 56.048 0.264 0.000 1.198 5179 H CB 1.458 31.344 29.762 0.207 0.000 1.521 5179 H HN 0.501 nan 8.280 nan 0.000 0.514 5180 V N 5.794 125.842 119.914 0.224 0.000 2.334 5180 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 5180 V C 0.390 176.511 176.094 0.044 0.000 1.016 5180 V CA -0.513 61.877 62.300 0.150 0.000 0.832 5180 V CB 1.187 33.139 31.823 0.217 0.000 0.999 5180 V HN 0.911 nan 8.190 nan 0.000 0.439 5181 T N 0.361 114.911 114.554 -0.005 0.000 2.922 5181 T HA 0.404 4.754 4.350 -0.000 0.000 0.281 5181 T C 0.930 175.692 174.700 0.105 0.000 1.005 5181 T CA -0.515 61.656 62.100 0.118 0.000 0.982 5181 T CB 1.903 70.709 68.868 -0.103 0.000 1.158 5181 T HN 0.565 nan 8.240 nan 0.000 0.566 5182 E N -0.091 119.848 120.200 -0.435 0.000 2.150 5182 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 5182 E C 0.976 177.501 176.600 -0.125 0.000 0.985 5182 E CA 1.052 57.057 56.400 -0.659 0.000 0.814 5182 E CB -0.059 29.111 29.700 -0.883 0.000 0.752 5182 E HN 0.570 nan 8.360 nan 0.000 0.466 5183 D N -0.303 120.050 120.400 -0.079 0.000 2.363 5183 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 5183 D C 0.819 177.088 176.300 -0.052 0.000 1.020 5183 D CA 0.950 54.951 54.000 0.002 0.000 0.892 5183 D CB 0.843 41.614 40.800 -0.048 0.000 0.900 5183 D HN 0.296 nan 8.370 nan 0.000 0.531 5184 G N 0.456 109.223 108.800 -0.055 0.000 2.334 5184 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.315 5184 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.315 5184 G C -1.359 173.488 174.900 -0.089 0.000 1.284 5184 G CA -0.588 44.351 45.100 -0.269 0.000 0.985 5184 G HN 0.094 nan 8.290 nan 0.000 0.504 5185 W N -0.665 120.589 121.300 -0.076 0.000 2.436 5185 W HA 0.793 5.453 4.660 -0.000 0.000 0.347 5185 W C -1.009 175.556 176.519 0.078 0.000 1.136 5185 W CA -1.374 55.998 57.345 0.044 0.000 1.286 5185 W CB 0.818 30.360 29.460 0.138 0.000 1.253 5185 W HN 0.442 nan 8.180 nan 0.000 0.617 5186 I N 2.603 123.510 120.570 0.562 0.000 2.468 5186 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 5186 I C -0.432 176.036 176.117 0.586 0.000 1.039 5186 I CA -0.947 60.620 61.300 0.446 0.000 1.074 5186 I CB 1.034 39.216 38.000 0.303 0.000 1.228 5186 I HN 0.259 nan 8.210 nan 0.000 0.436 5187 Y N 5.488 125.968 120.300 0.299 0.000 2.683 5187 Y HA 0.039 4.589 4.550 -0.000 0.000 0.340 5187 Y C 0.642 176.489 175.900 -0.088 0.000 1.245 5187 Y CA 0.579 58.615 58.100 -0.107 0.000 1.485 5187 Y CB 0.286 38.683 38.460 -0.105 0.000 1.328 5187 Y HN 0.518 nan 8.280 nan 0.000 0.603 5188 H N 3.612 122.563 119.070 -0.197 0.000 2.549 5188 H HA 0.310 4.866 4.556 -0.000 0.000 0.253 5188 H C 0.703 175.850 175.328 -0.301 0.000 1.170 5188 H CA 0.400 56.340 56.048 -0.180 0.000 0.943 5188 H CB 0.078 29.848 29.762 0.014 0.000 1.849 5188 H HN 0.918 nan 8.280 nan 0.000 0.603 5189 G N 1.680 109.934 108.800 -0.909 0.000 2.710 5189 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.668 5189 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.668 5189 G C -0.776 173.852 174.900 -0.455 0.000 1.320 5189 G CA -0.597 44.138 45.100 -0.608 0.000 0.860 5189 G HN 0.397 nan 8.290 nan 0.000 0.538 5190 N N 0.447 119.096 118.700 -0.084 0.000 2.573 5190 N HA 0.362 5.102 4.740 -0.000 0.000 0.262 5190 N C -0.996 174.630 175.510 0.192 0.000 1.029 5190 N CA -0.546 52.504 53.050 0.000 0.000 0.882 5190 N CB 0.510 39.044 38.487 0.080 0.000 1.204 5190 N HN 0.595 nan 8.380 nan 0.000 0.519 5191 H N 1.360 120.414 119.070 -0.026 0.000 2.597 5191 H HA 0.174 4.730 4.556 0.000 0.000 0.303 5191 H C -0.484 174.841 175.328 -0.005 0.000 1.057 5191 H CA -0.776 55.262 56.048 -0.017 0.000 1.261 5191 H CB 0.395 30.145 29.762 -0.020 0.000 1.397 5191 H HN 0.568 nan 8.280 nan 0.000 0.461 5192 D N 2.518 122.984 120.400 0.110 0.000 2.487 5192 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 5192 D C 0.934 177.260 176.300 0.044 0.000 1.154 5192 D CA -0.118 53.917 54.000 0.057 0.000 0.876 5192 D CB 1.075 41.906 40.800 0.051 0.000 1.161 5192 D HN 0.221 nan 8.370 nan 0.000 0.478 5193 V N 4.278 124.196 119.914 0.007 0.000 2.515 5193 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 5193 V C 2.334 178.401 176.094 -0.045 0.000 1.058 5193 V CA 1.894 64.180 62.300 -0.024 0.000 1.064 5193 V CB -1.003 30.784 31.823 -0.060 0.000 0.675 5193 V HN 0.825 nan 8.190 nan 0.000 0.461 5194 G N 0.587 109.371 108.800 -0.027 0.000 2.679 5194 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.217 5194 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.217 5194 G C 1.384 176.317 174.900 0.055 0.000 1.267 5194 G CA 1.137 46.232 45.100 -0.008 0.000 0.799 5194 G HN 0.580 nan 8.290 nan 0.000 0.606 5195 E N 0.026 120.299 120.200 0.121 0.000 2.153 5195 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 5195 E C 2.446 179.127 176.600 0.135 0.000 0.988 5195 E CA 0.708 57.218 56.400 0.184 0.000 0.811 5195 E CB -0.161 29.616 29.700 0.127 0.000 0.746 5195 E HN 0.353 nan 8.360 nan 0.000 0.466 5196 L N 0.494 121.758 121.223 0.069 0.000 2.093 5196 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 5196 L C 2.106 178.965 176.870 -0.018 0.000 1.085 5196 L CA 1.136 56.001 54.840 0.042 0.000 0.755 5196 L CB -0.308 41.779 42.059 0.047 0.000 0.904 5196 L HN 0.032 nan 8.230 nan 0.000 0.435 5197 F N -0.461 119.327 119.950 -0.271 0.000 2.046 5197 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 5197 F C 1.877 177.457 175.800 -0.368 0.000 1.123 5197 F CA 2.007 59.702 58.000 -0.508 0.000 1.199 5197 F CB -0.861 37.638 39.000 -0.834 0.000 0.972 5197 F HN 0.132 nan 8.300 nan 0.000 0.474 5198 W N 0.781 121.985 121.300 -0.159 0.000 2.333 5198 W HA -0.220 4.440 4.660 0.000 0.000 0.316 5198 W C 2.702 179.107 176.519 -0.190 0.000 1.215 5198 W CA 1.432 58.651 57.345 -0.210 0.000 1.278 5198 W CB -0.752 28.687 29.460 -0.034 0.000 1.154 5198 W HN -0.051 nan 8.180 nan 0.000 0.486 5199 K N 0.448 120.917 120.400 0.115 0.000 2.089 5199 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 5199 K C 1.571 178.179 176.600 0.014 0.000 1.048 5199 K CA 2.101 58.423 56.287 0.058 0.000 0.926 5199 K CB -0.352 32.183 32.500 0.060 0.000 0.714 5199 K HN 0.068 nan 8.250 nan 0.000 0.448 5200 V N 0.896 120.782 119.914 -0.047 0.000 2.591 5200 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 5200 V C 2.256 178.325 176.094 -0.042 0.000 1.053 5200 V CA 1.746 64.040 62.300 -0.010 0.000 1.068 5200 V CB -0.358 31.481 31.823 0.028 0.000 0.689 5200 V HN 0.381 nan 8.190 nan 0.000 0.462 5201 K N 0.941 121.217 120.400 -0.206 0.000 2.097 5201 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 5201 K C 2.107 178.695 176.600 -0.019 0.000 1.049 5201 K CA 2.074 58.280 56.287 -0.136 0.000 0.933 5201 K CB -0.089 32.237 32.500 -0.289 0.000 0.717 5201 K HN 0.590 nan 8.250 nan 0.000 0.442 5202 E N 0.531 120.728 120.200 -0.004 0.000 2.016 5202 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 5202 E C 1.681 178.286 176.600 0.008 0.000 0.985 5202 E CA 1.312 57.719 56.400 0.012 0.000 0.802 5202 E CB 0.031 29.742 29.700 0.017 0.000 0.762 5202 E HN 0.403 nan 8.360 nan 0.000 0.448 5203 E N -0.037 120.169 120.200 0.011 0.000 2.204 5203 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 5203 E C 1.795 178.396 176.600 0.001 0.000 0.989 5203 E CA 0.967 57.369 56.400 0.004 0.000 0.824 5203 E CB 0.090 29.796 29.700 0.009 0.000 0.756 5203 E HN 0.299 nan 8.360 nan 0.000 0.477 5204 E N -0.983 119.227 120.200 0.016 0.000 2.364 5204 E HA 0.034 4.384 4.350 -0.000 0.000 0.196 5204 E C 1.029 177.629 176.600 -0.001 0.000 0.990 5204 E CA 0.544 56.952 56.400 0.013 0.000 0.886 5204 E CB 0.555 30.284 29.700 0.049 0.000 0.866 5204 E HN 0.261 nan 8.360 nan 0.000 0.493 5205 G N 1.125 109.928 108.800 0.005 0.000 2.162 5205 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 5205 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 5205 G C 0.428 175.328 174.900 0.001 0.000 0.976 5205 G CA 0.651 45.754 45.100 0.004 0.000 0.655 5205 G HN 0.459 nan 8.290 nan 0.000 0.533 5206 S N -1.110 114.588 115.700 -0.003 0.000 2.666 5206 S HA 0.708 5.178 4.470 -0.000 0.000 0.279 5206 S C 0.622 175.241 174.600 0.032 0.000 1.149 5206 S CA 0.136 58.298 58.200 -0.063 0.000 1.020 5206 S CB 0.543 63.633 63.200 -0.184 0.000 1.127 5206 S HN 1.234 nan 8.310 nan 0.000 0.537 5207 F N 0.002 119.916 119.950 -0.060 0.000 2.969 5207 F HA -0.171 4.356 4.527 -0.000 0.000 0.273 5207 F C 1.007 176.818 175.800 0.017 0.000 0.986 5207 F CA 0.522 58.502 58.000 -0.035 0.000 0.926 5207 F CB -2.405 36.516 39.000 -0.132 0.000 0.887 5207 F HN 0.717 nan 8.300 nan 0.000 0.816 5208 N N 0.318 119.083 118.700 0.108 0.000 2.396 5208 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 5208 N C 1.268 176.851 175.510 0.120 0.000 1.028 5208 N CA 0.938 54.045 53.050 0.096 0.000 0.893 5208 N CB -0.070 38.444 38.487 0.045 0.000 0.967 5208 N HN 0.393 nan 8.380 nan 0.000 0.440 5209 N N -0.167 118.619 118.700 0.143 0.000 2.327 5209 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 5209 N C -1.491 174.129 175.510 0.184 0.000 1.130 5209 N CA -0.050 53.083 53.050 0.139 0.000 0.845 5209 N CB 0.336 38.891 38.487 0.115 0.000 1.073 5209 N HN -0.157 nan 8.380 nan 0.000 0.496 5210 V N 1.782 121.837 119.914 0.234 0.000 2.266 5210 V HA 0.332 4.452 4.120 -0.000 0.000 0.271 5210 V C 0.185 176.445 176.094 0.278 0.000 1.032 5210 V CA -0.975 61.492 62.300 0.278 0.000 0.806 5210 V CB 0.446 32.506 31.823 0.396 0.000 1.052 5210 V HN 0.084 nan 8.190 nan 0.000 0.449 5211 I N 4.799 125.496 120.570 0.210 0.000 2.907 5211 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 5211 I C 1.102 177.356 176.117 0.230 0.000 1.189 5211 I CA 1.606 63.012 61.300 0.177 0.000 1.376 5211 I CB -0.091 37.979 38.000 0.118 0.000 1.420 5211 I HN 0.737 nan 8.210 nan 0.000 0.544 5212 G N 0.000 108.926 108.800 0.209 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 45.177 45.100 0.128 0.000 0.502 5212 G HN 0.000 nan 8.290 nan 0.000 0.925