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 1qez_1_E DATA FIRST_RESID 5002 DATA SEQUENCE KLSPGKNAPD VVNVLVEIPQ GSNIKYEYDD EEGVIKVDRV LYTSMNYPFN DATA SEQUENCE YGFIPGTLEE DGDPLDVLVI TNYQLYPGSV IEVRPIGILY MKDEEGEDAK DATA SEQUENCE IVAVPKDKTD PSFSNIKDIN DLPQATKNKI VHFFEHYKEL EPGKYVKISG DATA SEQUENCE WGSATEAKNR IQLAIKRVSG 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 5002 K HA 0.000 nan 4.320 nan 0.000 0.191 5002 K C 0.000 176.604 176.600 0.007 0.000 0.988 5002 K CA 0.000 56.301 56.287 0.024 0.000 0.838 5002 K CB 0.000 32.517 32.500 0.028 0.000 1.064 5003 L N 1.659 122.886 121.223 0.007 0.000 2.370 5003 L HA 0.788 5.126 4.340 -0.003 0.000 0.266 5003 L C 0.215 177.083 176.870 -0.004 0.000 1.002 5003 L CA -0.970 53.861 54.840 -0.016 0.000 0.818 5003 L CB 2.517 44.547 42.059 -0.049 0.000 1.325 5003 L HN 0.405 nan 8.230 nan 0.000 0.418 5004 S N 0.344 116.034 115.700 -0.016 0.000 2.715 5004 S HA 0.629 5.097 4.470 -0.003 0.000 0.307 5004 S C -2.439 172.149 174.600 -0.020 0.000 1.119 5004 S CA -1.357 56.839 58.200 -0.008 0.000 0.937 5004 S CB 1.910 65.106 63.200 -0.007 0.000 1.150 5004 S HN 0.369 nan 8.310 nan 0.000 0.521 5005 P HA 0.268 nan 4.420 nan 0.000 0.229 5005 P C 0.577 177.860 177.300 -0.029 0.000 1.160 5005 P CA 1.146 64.233 63.100 -0.020 0.000 0.777 5005 P CB -0.344 31.352 31.700 -0.006 0.000 0.814 5006 G N -2.035 106.751 108.800 -0.023 0.000 2.627 5006 G HA2 0.176 4.134 3.960 -0.003 0.000 0.680 5006 G HA3 0.176 4.134 3.960 -0.003 0.000 0.680 5006 G C 0.638 175.529 174.900 -0.016 0.000 1.341 5006 G CA -0.211 44.875 45.100 -0.023 0.000 0.835 5006 G HN 0.138 nan 8.290 nan 0.000 0.643 5007 K N -0.294 120.098 120.400 -0.014 0.000 2.280 5007 K HA -0.007 4.312 4.320 -0.003 0.000 0.202 5007 K C 1.526 178.121 176.600 -0.009 0.000 1.047 5007 K CA 2.133 58.414 56.287 -0.010 0.000 0.942 5007 K CB -0.261 32.234 32.500 -0.009 0.000 0.739 5007 K HN 0.603 nan 8.250 nan 0.000 0.457 5008 N N -0.387 118.306 118.700 -0.011 0.000 2.238 5008 N HA 0.320 5.058 4.740 -0.003 0.000 0.222 5008 N C -0.091 175.413 175.510 -0.010 0.000 1.133 5008 N CA 0.297 53.341 53.050 -0.009 0.000 0.854 5008 N CB 0.731 39.213 38.487 -0.009 0.000 1.041 5008 N HN 0.556 nan 8.380 nan 0.000 0.510 5009 A N 1.496 124.309 122.820 -0.011 0.000 2.498 5009 A HA 0.239 4.557 4.320 -0.003 0.000 0.239 5009 A C -1.159 176.421 177.584 -0.007 0.000 1.068 5009 A CA -0.514 51.516 52.037 -0.012 0.000 0.766 5009 A CB 0.216 19.210 19.000 -0.011 0.000 1.003 5009 A HN 0.098 nan 8.150 nan 0.000 0.497 5010 P HA 0.096 nan 4.420 nan 0.000 0.262 5010 P C 0.063 177.355 177.300 -0.013 0.000 1.304 5010 P CA 0.122 63.216 63.100 -0.011 0.000 0.859 5010 P CB 0.445 32.140 31.700 -0.008 0.000 1.310 5011 D N -0.002 120.392 120.400 -0.010 0.000 2.144 5011 D HA -0.012 4.626 4.640 -0.003 0.000 0.200 5011 D C 0.497 176.789 176.300 -0.014 0.000 0.978 5011 D CA 1.153 55.147 54.000 -0.009 0.000 0.833 5011 D CB 0.512 41.309 40.800 -0.005 0.000 0.961 5011 D HN 0.077 nan 8.370 nan 0.000 0.470 5012 V N 1.060 120.964 119.914 -0.017 0.000 2.668 5012 V HA 0.280 4.398 4.120 -0.003 0.000 0.304 5012 V C -0.322 175.755 176.094 -0.029 0.000 1.071 5012 V CA -0.808 61.479 62.300 -0.022 0.000 0.894 5012 V CB 2.547 34.360 31.823 -0.017 0.000 1.008 5012 V HN -0.036 nan 8.190 nan 0.000 0.425 5013 V N 1.763 121.653 119.914 -0.040 0.000 3.001 5013 V HA 0.751 4.869 4.120 -0.003 0.000 0.314 5013 V C -0.500 175.555 176.094 -0.065 0.000 1.099 5013 V CA -1.009 61.262 62.300 -0.048 0.000 0.989 5013 V CB 2.412 34.206 31.823 -0.048 0.000 1.040 5013 V HN 0.685 nan 8.190 nan 0.000 0.434 5014 N N 1.051 119.707 118.700 -0.074 0.000 2.514 5014 N HA 0.625 5.363 4.740 -0.003 0.000 0.277 5014 N C -0.820 174.600 175.510 -0.149 0.000 1.126 5014 N CA -0.154 52.835 53.050 -0.102 0.000 0.978 5014 N CB 1.677 40.104 38.487 -0.100 0.000 1.106 5014 N HN 0.680 nan 8.380 nan 0.000 0.461 5015 V N 2.809 122.614 119.914 -0.180 0.000 2.483 5015 V HA 0.299 4.417 4.120 -0.003 0.000 0.297 5015 V C -0.081 175.824 176.094 -0.314 0.000 1.027 5015 V CA -0.829 61.319 62.300 -0.253 0.000 0.855 5015 V CB 2.057 33.763 31.823 -0.196 0.000 0.995 5015 V HN 0.486 nan 8.190 nan 0.000 0.424 5016 L N 6.161 127.066 121.223 -0.529 0.000 2.261 5016 L HA 0.507 4.846 4.340 -0.003 0.000 0.289 5016 L C -0.240 176.385 176.870 -0.408 0.000 1.059 5016 L CA -0.217 54.301 54.840 -0.536 0.000 0.816 5016 L CB 1.158 42.695 42.059 -0.870 0.000 1.191 5016 L HN 0.479 nan 8.230 nan 0.000 0.431 5017 V N 5.881 125.668 119.914 -0.211 0.000 2.572 5017 V HA 0.073 4.192 4.120 -0.003 0.000 0.291 5017 V C 0.704 176.782 176.094 -0.027 0.000 1.039 5017 V CA 0.249 62.490 62.300 -0.099 0.000 1.055 5017 V CB 1.249 33.043 31.823 -0.048 0.000 0.969 5017 V HN 0.906 nan 8.190 nan 0.000 0.482 5018 E N 3.427 123.670 120.200 0.071 0.000 2.288 5018 E HA 0.334 4.682 4.350 -0.003 0.000 0.200 5018 E C -0.138 176.539 176.600 0.128 0.000 0.880 5018 E CA 0.152 56.652 56.400 0.167 0.000 0.971 5018 E CB 0.691 30.593 29.700 0.336 0.000 0.954 5018 E HN 0.587 nan 8.360 nan 0.000 0.489 5019 I N 3.795 124.431 120.570 0.111 0.000 2.382 5019 I HA 0.267 4.435 4.170 -0.003 0.000 0.285 5019 I C -2.467 173.623 176.117 -0.045 0.000 1.007 5019 I CA -2.570 58.722 61.300 -0.013 0.000 1.142 5019 I CB 1.630 39.412 38.000 -0.363 0.000 1.289 5019 I HN -0.157 nan 8.210 nan 0.000 0.453 5020 P HA 0.003 nan 4.420 nan 0.000 0.271 5020 P C -0.763 176.496 177.300 -0.069 0.000 1.218 5020 P CA -0.319 62.743 63.100 -0.064 0.000 0.780 5020 P CB 0.712 32.350 31.700 -0.103 0.000 0.901 5021 Q N 1.104 120.864 119.800 -0.066 0.000 2.349 5021 Q HA 0.246 4.584 4.340 -0.003 0.000 0.287 5021 Q C 1.117 177.068 176.000 -0.081 0.000 1.044 5021 Q CA 1.082 56.831 55.803 -0.090 0.000 0.918 5021 Q CB -0.443 28.241 28.738 -0.090 0.000 1.242 5021 Q HN 0.843 nan 8.270 nan 0.000 0.405 5022 G N 2.154 110.893 108.800 -0.101 0.000 2.253 5022 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.251 5022 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.251 5022 G C 0.213 175.104 174.900 -0.016 0.000 0.998 5022 G CA 0.307 45.367 45.100 -0.067 0.000 0.621 5022 G HN 0.813 nan 8.290 nan 0.000 0.524 5023 S N 1.048 116.753 115.700 0.008 0.000 2.579 5023 S HA 0.430 4.899 4.470 -0.003 0.000 0.275 5023 S C 1.266 175.960 174.600 0.157 0.000 1.345 5023 S CA 0.701 58.941 58.200 0.067 0.000 1.031 5023 S CB 0.506 63.740 63.200 0.056 0.000 0.892 5023 S HN 0.949 nan 8.310 nan 0.000 0.529 5024 N N 3.619 122.403 118.700 0.140 0.000 2.241 5024 N HA 0.158 4.896 4.740 -0.003 0.000 0.238 5024 N C -0.768 174.826 175.510 0.140 0.000 1.244 5024 N CA -0.173 52.981 53.050 0.173 0.000 0.880 5024 N CB 0.037 38.591 38.487 0.111 0.000 1.179 5024 N HN 0.514 nan 8.380 nan 0.000 0.513 5025 I N 1.022 121.636 120.570 0.072 0.000 2.389 5025 I HA 0.225 4.393 4.170 -0.003 0.000 0.288 5025 I C -0.020 175.999 176.117 -0.163 0.000 0.999 5025 I CA -0.766 60.475 61.300 -0.098 0.000 1.129 5025 I CB 2.157 39.989 38.000 -0.280 0.000 1.288 5025 I HN -0.118 nan 8.210 nan 0.000 0.444 5026 K N 6.958 127.296 120.400 -0.104 0.000 2.220 5026 K HA 0.259 4.577 4.320 -0.003 0.000 0.283 5026 K C -1.178 175.344 176.600 -0.129 0.000 1.098 5026 K CA -0.268 55.981 56.287 -0.065 0.000 0.928 5026 K CB 0.261 32.809 32.500 0.079 0.000 1.214 5026 K HN 0.362 nan 8.250 nan 0.000 0.442 5027 Y N 1.837 122.134 120.300 -0.005 0.000 2.307 5027 Y HA 0.199 4.747 4.550 -0.003 0.000 0.324 5027 Y C 0.336 176.292 175.900 0.093 0.000 1.238 5027 Y CA -0.121 58.007 58.100 0.047 0.000 1.280 5027 Y CB 1.205 39.694 38.460 0.049 0.000 1.248 5027 Y HN 0.523 nan 8.280 nan 0.000 0.508 5028 E N 0.904 121.282 120.200 0.296 0.000 2.308 5028 E HA 0.190 4.538 4.350 -0.003 0.000 0.275 5028 E C -2.015 174.744 176.600 0.265 0.000 0.890 5028 E CA -0.950 55.605 56.400 0.257 0.000 0.754 5028 E CB 1.479 31.273 29.700 0.157 0.000 1.207 5028 E HN 0.561 nan 8.360 nan 0.000 0.426 5029 Y N 3.379 123.809 120.300 0.217 0.000 2.336 5029 Y HA 0.204 4.753 4.550 -0.003 0.000 0.335 5029 Y C -0.608 175.366 175.900 0.123 0.000 1.046 5029 Y CA -0.277 57.946 58.100 0.204 0.000 1.198 5029 Y CB 0.877 39.544 38.460 0.345 0.000 1.182 5029 Y HN 0.352 nan 8.280 nan 0.000 0.502 5030 D N 5.226 125.273 120.400 -0.589 0.000 2.443 5030 D HA 0.083 4.721 4.640 -0.003 0.000 0.221 5030 D C 0.121 176.052 176.300 -0.614 0.000 1.097 5030 D CA -0.313 53.441 54.000 -0.409 0.000 0.865 5030 D CB 0.829 41.492 40.800 -0.227 0.000 1.034 5030 D HN 0.800 nan 8.370 nan 0.000 0.511 5031 D N 2.969 123.200 120.400 -0.280 0.000 2.182 5031 D HA -0.219 4.419 4.640 -0.003 0.000 0.201 5031 D C 1.340 177.623 176.300 -0.027 0.000 0.986 5031 D CA 1.171 55.181 54.000 0.015 0.000 0.847 5031 D CB 0.132 41.048 40.800 0.193 0.000 0.942 5031 D HN 0.525 nan 8.370 nan 0.000 0.467 5032 E N 1.042 121.206 120.200 -0.060 0.000 1.998 5032 E HA -0.180 4.169 4.350 -0.003 0.000 0.196 5032 E C 2.011 178.582 176.600 -0.047 0.000 1.003 5032 E CA 1.196 57.574 56.400 -0.036 0.000 0.829 5032 E CB -0.355 29.323 29.700 -0.037 0.000 0.777 5032 E HN 0.460 nan 8.360 nan 0.000 0.460 5033 E N 0.071 120.224 120.200 -0.078 0.000 2.268 5033 E HA -0.074 4.274 4.350 -0.003 0.000 0.195 5033 E C 1.155 177.709 176.600 -0.078 0.000 0.995 5033 E CA 0.704 57.064 56.400 -0.067 0.000 0.836 5033 E CB -0.110 29.549 29.700 -0.068 0.000 0.763 5033 E HN 0.500 nan 8.360 nan 0.000 0.491 5034 G N 1.413 110.122 108.800 -0.152 0.000 2.198 5034 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.257 5034 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.257 5034 G C 0.294 175.117 174.900 -0.128 0.000 1.042 5034 G CA 0.491 45.520 45.100 -0.119 0.000 0.791 5034 G HN 0.313 nan 8.290 nan 0.000 0.502 5035 V N -2.898 116.863 119.914 -0.255 0.000 3.141 5035 V HA 0.819 4.938 4.120 -0.003 0.000 0.312 5035 V C 0.423 176.441 176.094 -0.127 0.000 1.157 5035 V CA -1.980 60.256 62.300 -0.105 0.000 1.041 5035 V CB 2.100 33.900 31.823 -0.038 0.000 1.071 5035 V HN 0.159 nan 8.190 nan 0.000 0.441 5036 I N 2.433 123.032 120.570 0.048 0.000 2.301 5036 I HA 0.431 4.600 4.170 -0.003 0.000 0.292 5036 I C 0.182 176.391 176.117 0.152 0.000 1.046 5036 I CA 0.075 61.456 61.300 0.135 0.000 1.282 5036 I CB 0.991 39.071 38.000 0.134 0.000 1.409 5036 I HN 0.825 nan 8.210 nan 0.000 0.484 5037 K N 5.683 126.170 120.400 0.145 0.000 2.123 5037 K HA 0.447 4.766 4.320 -0.003 0.000 0.259 5037 K C -0.985 175.714 176.600 0.166 0.000 0.960 5037 K CA -0.566 55.799 56.287 0.130 0.000 0.872 5037 K CB 1.998 34.530 32.500 0.053 0.000 1.079 5037 K HN 0.279 nan 8.250 nan 0.000 0.440 5038 V N 4.566 124.536 119.914 0.093 0.000 2.356 5038 V HA -0.038 4.080 4.120 -0.003 0.000 0.258 5038 V C 0.960 177.032 176.094 -0.036 0.000 1.065 5038 V CA 0.140 62.405 62.300 -0.057 0.000 0.935 5038 V CB 0.663 32.428 31.823 -0.097 0.000 1.061 5038 V HN 0.930 nan 8.190 nan 0.000 0.484 5039 D N 4.507 124.888 120.400 -0.032 0.000 2.084 5039 D HA -0.033 4.605 4.640 -0.003 0.000 0.196 5039 D C 0.953 177.246 176.300 -0.011 0.000 0.985 5039 D CA 1.286 55.283 54.000 -0.005 0.000 0.826 5039 D CB 0.378 41.186 40.800 0.013 0.000 0.978 5039 D HN 0.725 nan 8.370 nan 0.000 0.456 5040 R N -2.199 118.283 120.500 -0.030 0.000 2.765 5040 R HA 0.421 4.759 4.340 -0.003 0.000 0.277 5040 R C -1.960 174.346 176.300 0.009 0.000 1.028 5040 R CA -0.930 55.179 56.100 0.015 0.000 0.860 5040 R CB 0.962 31.277 30.300 0.025 0.000 1.270 5040 R HN -0.165 nan 8.270 nan 0.000 0.484 5041 V N 3.172 123.135 119.914 0.080 0.000 2.333 5041 V HA 0.241 4.360 4.120 -0.003 0.000 0.274 5041 V C 0.793 177.002 176.094 0.191 0.000 1.028 5041 V CA -0.819 61.532 62.300 0.085 0.000 0.851 5041 V CB 1.111 32.972 31.823 0.062 0.000 1.000 5041 V HN 0.540 nan 8.190 nan 0.000 0.456 5042 L N 5.644 126.959 121.223 0.153 0.000 2.769 5042 L HA -0.139 4.199 4.340 -0.003 0.000 0.293 5042 L C 1.082 178.113 176.870 0.269 0.000 1.224 5042 L CA 0.424 55.357 54.840 0.154 0.000 0.906 5042 L CB -0.164 41.992 42.059 0.162 0.000 1.193 5042 L HN 0.671 nan 8.230 nan 0.000 0.488 5043 Y N 0.747 121.040 120.300 -0.010 0.000 2.509 5043 Y HA -0.044 4.504 4.550 -0.003 0.000 0.293 5043 Y C 1.741 177.636 175.900 -0.008 0.000 1.133 5043 Y CA 0.001 58.091 58.100 -0.016 0.000 1.283 5043 Y CB -0.760 37.678 38.460 -0.035 0.000 1.001 5043 Y HN 0.595 nan 8.280 nan 0.000 0.555 5044 T N -3.579 111.067 114.554 0.154 0.000 2.943 5044 T HA 0.292 4.641 4.350 -0.003 0.000 0.284 5044 T C 0.546 175.300 174.700 0.091 0.000 1.015 5044 T CA -0.868 61.289 62.100 0.096 0.000 1.042 5044 T CB 2.056 70.963 68.868 0.064 0.000 1.055 5044 T HN -0.048 nan 8.240 nan 0.000 0.500 5045 S N 1.569 117.312 115.700 0.072 0.000 3.697 5045 S HA 0.334 4.803 4.470 -0.003 0.000 0.207 5045 S C -0.080 174.564 174.600 0.073 0.000 1.459 5045 S CA -0.663 57.575 58.200 0.064 0.000 1.122 5045 S CB -1.468 61.759 63.200 0.045 0.000 1.311 5045 S HN 0.547 nan 8.310 nan 0.000 0.487 5046 M N 2.237 121.895 119.600 0.097 0.000 2.755 5046 M HA 0.565 5.043 4.480 -0.003 0.000 0.298 5046 M C -0.653 175.714 176.300 0.111 0.000 1.251 5046 M CA -0.982 54.392 55.300 0.122 0.000 0.817 5046 M CB 1.919 34.633 32.600 0.190 0.000 1.760 5046 M HN 0.353 nan 8.290 nan 0.000 0.473 5047 N N -0.313 118.418 118.700 0.052 0.000 2.405 5047 N HA 0.288 5.026 4.740 -0.003 0.000 0.274 5047 N C -2.032 173.227 175.510 -0.417 0.000 1.170 5047 N CA -0.695 52.330 53.050 -0.041 0.000 0.848 5047 N CB 1.183 39.654 38.487 -0.025 0.000 1.629 5047 N HN 0.497 nan 8.380 nan 0.000 0.481 5048 Y N 1.216 121.162 120.300 -0.590 0.000 2.745 5048 Y HA 0.091 4.639 4.550 -0.003 0.000 0.335 5048 Y C -1.125 174.133 175.900 -1.070 0.000 1.212 5048 Y CA -0.692 56.688 58.100 -1.199 0.000 1.535 5048 Y CB 0.394 38.363 38.460 -0.818 0.000 1.220 5048 Y HN 0.414 nan 8.280 nan 0.000 0.531 5049 P HA 0.042 nan 4.420 nan 0.000 0.255 5049 P C -1.055 176.032 177.300 -0.355 0.000 1.427 5049 P CA 0.479 63.203 63.100 -0.628 0.000 0.863 5049 P CB -0.388 31.037 31.700 -0.458 0.000 1.444 5050 F N -3.756 116.105 119.950 -0.148 0.000 2.842 5050 F HA 0.400 4.925 4.527 -0.003 0.000 0.319 5050 F C -1.065 174.719 175.800 -0.027 0.000 1.159 5050 F CA -1.682 56.269 58.000 -0.081 0.000 0.902 5050 F CB -0.045 38.933 39.000 -0.036 0.000 1.311 5050 F HN -0.398 nan 8.300 nan 0.000 0.453 5051 N N 1.016 119.864 118.700 0.248 0.000 2.488 5051 N HA 0.188 4.927 4.740 -0.003 0.000 0.274 5051 N C -1.751 173.963 175.510 0.341 0.000 1.111 5051 N CA -0.086 53.062 53.050 0.163 0.000 0.974 5051 N CB 1.391 39.895 38.487 0.028 0.000 1.089 5051 N HN 0.749 nan 8.380 nan 0.000 0.465 5052 Y N 0.812 121.216 120.300 0.172 0.000 2.409 5052 Y HA 0.615 5.163 4.550 -0.003 0.000 0.339 5052 Y C 0.363 176.325 175.900 0.103 0.000 1.033 5052 Y CA -0.191 58.042 58.100 0.221 0.000 1.094 5052 Y CB 1.265 39.897 38.460 0.286 0.000 1.210 5052 Y HN 0.617 nan 8.280 nan 0.000 0.456 5053 G N 3.561 112.106 108.800 -0.425 0.000 2.490 5053 G HA2 0.449 4.407 3.960 -0.003 0.000 0.308 5053 G HA3 0.449 4.407 3.960 -0.003 0.000 0.308 5053 G C -2.066 172.677 174.900 -0.263 0.000 1.286 5053 G CA -0.556 44.406 45.100 -0.230 0.000 0.825 5053 G HN 0.802 nan 8.290 nan 0.000 0.479 5054 F N -1.303 118.534 119.950 -0.188 0.000 2.613 5054 F HA 0.815 5.341 4.527 -0.002 0.000 0.314 5054 F C -0.703 175.029 175.800 -0.115 0.000 1.075 5054 F CA -1.702 56.208 58.000 -0.150 0.000 0.945 5054 F CB 1.356 40.314 39.000 -0.070 0.000 1.310 5054 F HN 0.394 nan 8.300 nan 0.000 0.467 5055 I N 4.334 124.946 120.570 0.071 0.000 2.322 5055 I HA 0.258 4.426 4.170 -0.003 0.000 0.292 5055 I C -2.107 174.107 176.117 0.162 0.000 1.060 5055 I CA -1.900 59.397 61.300 -0.004 0.000 1.309 5055 I CB 0.729 38.730 38.000 0.002 0.000 1.415 5055 I HN 0.333 nan 8.210 nan 0.000 0.492 5056 P HA 0.046 nan 4.420 nan 0.000 0.269 5056 P C 0.675 178.044 177.300 0.116 0.000 1.209 5056 P CA 0.344 63.561 63.100 0.195 0.000 0.776 5056 P CB 0.827 32.549 31.700 0.037 0.000 0.876 5057 G N 0.748 109.621 108.800 0.122 0.000 2.160 5057 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.244 5057 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.244 5057 G C 0.088 175.019 174.900 0.052 0.000 1.022 5057 G CA 0.334 45.474 45.100 0.066 0.000 0.741 5057 G HN 0.935 nan 8.290 nan 0.000 0.508 5058 T N -2.721 111.872 114.554 0.064 0.000 2.906 5058 T HA 0.797 5.145 4.350 -0.003 0.000 0.295 5058 T C -0.836 173.882 174.700 0.029 0.000 1.061 5058 T CA -0.740 61.385 62.100 0.042 0.000 1.000 5058 T CB 2.874 71.770 68.868 0.046 0.000 1.103 5058 T HN 1.380 nan 8.240 nan 0.000 0.486 5059 L N 0.866 122.099 121.223 0.016 0.000 2.464 5059 L HA 0.658 4.997 4.340 -0.003 0.000 0.266 5059 L C -0.884 175.989 176.870 0.005 0.000 0.965 5059 L CA -0.364 54.479 54.840 0.005 0.000 0.833 5059 L CB 1.998 44.059 42.059 0.003 0.000 1.296 5059 L HN 0.764 nan 8.230 nan 0.000 0.405 5060 E N 2.352 122.552 120.200 0.001 0.000 2.254 5060 E HA 0.245 4.593 4.350 -0.003 0.000 0.258 5060 E C 0.024 176.624 176.600 0.000 0.000 1.033 5060 E CA -0.470 55.932 56.400 0.003 0.000 0.893 5060 E CB 1.476 31.178 29.700 0.002 0.000 1.204 5060 E HN 0.678 nan 8.360 nan 0.000 0.425 5061 E N 0.366 120.568 120.200 0.003 0.000 2.267 5061 E HA -0.202 4.146 4.350 -0.003 0.000 0.197 5061 E C 0.532 177.130 176.600 -0.003 0.000 0.998 5061 E CA 1.257 57.657 56.400 0.000 0.000 0.830 5061 E CB 0.101 29.802 29.700 0.002 0.000 0.751 5061 E HN 0.343 nan 8.360 nan 0.000 0.491 5062 D N -1.382 119.015 120.400 -0.005 0.000 2.328 5062 D HA 0.052 4.690 4.640 -0.003 0.000 0.226 5062 D C 1.199 177.493 176.300 -0.011 0.000 1.066 5062 D CA 0.612 54.608 54.000 -0.008 0.000 0.861 5062 D CB 0.091 40.886 40.800 -0.008 0.000 0.912 5062 D HN 0.146 nan 8.370 nan 0.000 0.521 5063 G N -0.362 108.432 108.800 -0.010 0.000 2.184 5063 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.264 5063 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.264 5063 G C -0.247 174.639 174.900 -0.024 0.000 0.975 5063 G CA 0.356 45.447 45.100 -0.014 0.000 0.642 5063 G HN 0.452 nan 8.290 nan 0.000 0.536 5064 D N 0.599 120.984 120.400 -0.025 0.000 2.299 5064 D HA 0.579 5.217 4.640 -0.003 0.000 0.243 5064 D C -2.243 174.030 176.300 -0.044 0.000 0.982 5064 D CA -1.548 52.424 54.000 -0.046 0.000 0.924 5064 D CB 1.692 42.472 40.800 -0.033 0.000 1.238 5064 D HN 0.035 nan 8.370 nan 0.000 0.484 5065 P HA 0.088 nan 4.420 nan 0.000 0.272 5065 P C -0.286 177.024 177.300 0.016 0.000 1.240 5065 P CA -0.675 62.405 63.100 -0.033 0.000 0.791 5065 P CB 0.526 32.169 31.700 -0.095 0.000 0.978 5066 L N 2.436 123.688 121.223 0.049 0.000 2.360 5066 L HA 0.175 4.514 4.340 -0.003 0.000 0.276 5066 L C -0.087 176.807 176.870 0.040 0.000 1.121 5066 L CA 0.387 55.244 54.840 0.029 0.000 0.845 5066 L CB -0.766 41.299 42.059 0.009 0.000 1.143 5066 L HN 0.255 nan 8.230 nan 0.000 0.452 5067 D N 3.784 124.183 120.400 -0.001 0.000 2.329 5067 D HA 0.447 5.085 4.640 -0.003 0.000 0.246 5067 D C -0.652 175.545 176.300 -0.171 0.000 1.111 5067 D CA -0.036 53.911 54.000 -0.089 0.000 0.941 5067 D CB 1.764 42.535 40.800 -0.049 0.000 1.169 5067 D HN 0.311 nan 8.370 nan 0.000 0.441 5068 V N 1.390 121.120 119.914 -0.307 0.000 2.760 5068 V HA 0.216 4.335 4.120 -0.003 0.000 0.309 5068 V C -0.682 175.220 176.094 -0.320 0.000 1.077 5068 V CA -0.871 61.273 62.300 -0.260 0.000 0.910 5068 V CB 2.046 33.748 31.823 -0.201 0.000 1.008 5068 V HN 0.258 nan 8.190 nan 0.000 0.424 5069 L N 4.747 125.794 121.223 -0.293 0.000 2.287 5069 L HA 0.455 4.793 4.340 -0.003 0.000 0.280 5069 L C -0.045 176.678 176.870 -0.244 0.000 1.055 5069 L CA 0.007 54.586 54.840 -0.435 0.000 0.863 5069 L CB 1.336 42.919 42.059 -0.793 0.000 1.245 5069 L HN 0.471 nan 8.230 nan 0.000 0.432 5070 V N 4.993 124.838 119.914 -0.116 0.000 2.427 5070 V HA 0.268 4.386 4.120 -0.003 0.000 0.268 5070 V C 0.608 176.632 176.094 -0.117 0.000 1.046 5070 V CA -0.265 61.959 62.300 -0.127 0.000 0.970 5070 V CB 0.800 32.554 31.823 -0.114 0.000 1.001 5070 V HN 0.444 nan 8.190 nan 0.000 0.476 5071 I N 6.280 126.720 120.570 -0.216 0.000 2.304 5071 I HA 0.482 4.651 4.170 -0.003 0.000 0.291 5071 I C 0.559 176.340 176.117 -0.561 0.000 1.018 5071 I CA 0.287 61.440 61.300 -0.245 0.000 1.260 5071 I CB 1.262 39.156 38.000 -0.176 0.000 1.390 5071 I HN 0.864 nan 8.210 nan 0.000 0.475 5072 T N 1.376 115.667 114.554 -0.438 0.000 2.754 5072 T HA 0.378 4.727 4.350 -0.003 0.000 0.296 5072 T C -0.393 174.140 174.700 -0.279 0.000 1.205 5072 T CA -0.995 60.761 62.100 -0.575 0.000 1.009 5072 T CB 1.456 69.629 68.868 -1.159 0.000 1.368 5072 T HN 0.500 nan 8.240 nan 0.000 0.509 5073 N N -0.175 118.376 118.700 -0.249 0.000 2.467 5073 N HA 0.410 5.149 4.740 -0.003 0.000 0.278 5073 N C -1.032 174.516 175.510 0.064 0.000 1.306 5073 N CA -0.733 52.314 53.050 -0.004 0.000 0.905 5073 N CB -0.044 38.532 38.487 0.149 0.000 1.236 5073 N HN 0.746 nan 8.380 nan 0.000 0.509 5074 Y N -2.494 117.845 120.300 0.065 0.000 2.656 5074 Y HA 0.468 5.017 4.550 -0.002 0.000 0.334 5074 Y C -1.270 174.626 175.900 -0.006 0.000 1.179 5074 Y CA -1.675 56.440 58.100 0.025 0.000 1.050 5074 Y CB 0.924 39.407 38.460 0.037 0.000 1.308 5074 Y HN -0.068 nan 8.280 nan 0.000 0.456 5075 Q N 2.280 122.160 119.800 0.132 0.000 2.214 5075 Q HA 0.778 5.117 4.340 -0.003 0.000 0.251 5075 Q C -1.231 174.787 176.000 0.031 0.000 0.936 5075 Q CA -0.950 54.861 55.803 0.013 0.000 0.894 5075 Q CB 2.406 31.097 28.738 -0.078 0.000 1.252 5075 Q HN 0.654 nan 8.270 nan 0.000 0.448 5076 L N 0.884 122.099 121.223 -0.013 0.000 2.313 5076 L HA 0.489 4.827 4.340 -0.003 0.000 0.268 5076 L C -0.797 176.018 176.870 -0.091 0.000 1.010 5076 L CA -1.297 53.555 54.840 0.019 0.000 0.814 5076 L CB 0.916 43.016 42.059 0.069 0.000 1.304 5076 L HN 0.602 nan 8.230 nan 0.000 0.441 5077 Y N 0.996 121.289 120.300 -0.011 0.000 2.319 5077 Y HA 0.210 4.757 4.550 -0.004 0.000 0.328 5077 Y C -1.911 173.947 175.900 -0.071 0.000 1.133 5077 Y CA -1.812 56.262 58.100 -0.043 0.000 1.265 5077 Y CB 0.323 38.760 38.460 -0.039 0.000 1.218 5077 Y HN 0.280 nan 8.280 nan 0.000 0.508 5078 P HA 0.048 nan 4.420 nan 0.000 0.262 5078 P C 0.660 177.961 177.300 0.002 0.000 1.182 5078 P CA 1.433 64.495 63.100 -0.064 0.000 0.761 5078 P CB 0.471 32.010 31.700 -0.268 0.000 0.795 5079 G N 1.727 110.526 108.800 -0.002 0.000 2.175 5079 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 5079 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 5079 G C 0.253 175.126 174.900 -0.045 0.000 0.982 5079 G CA 0.216 45.311 45.100 -0.008 0.000 0.641 5079 G HN 0.793 nan 8.290 nan 0.000 0.527 5080 S N -0.769 114.915 115.700 -0.027 0.000 2.617 5080 S HA 0.801 5.269 4.470 -0.003 0.000 0.283 5080 S C -0.062 174.491 174.600 -0.080 0.000 1.189 5080 S CA -0.429 57.753 58.200 -0.030 0.000 1.036 5080 S CB 2.834 66.056 63.200 0.036 0.000 1.014 5080 S HN 0.953 nan 8.310 nan 0.000 0.522 5081 V N 2.614 122.478 119.914 -0.083 0.000 2.483 5081 V HA 0.598 4.717 4.120 -0.003 0.000 0.295 5081 V C -0.170 175.881 176.094 -0.072 0.000 1.035 5081 V CA -0.739 61.494 62.300 -0.112 0.000 0.896 5081 V CB 1.281 33.032 31.823 -0.121 0.000 0.986 5081 V HN 0.949 nan 8.190 nan 0.000 0.447 5082 I N 2.635 123.158 120.570 -0.080 0.000 2.730 5082 I HA 0.533 4.701 4.170 -0.003 0.000 0.298 5082 I C -0.396 175.685 176.117 -0.061 0.000 1.089 5082 I CA -0.495 60.776 61.300 -0.047 0.000 1.041 5082 I CB 2.408 40.394 38.000 -0.024 0.000 1.235 5082 I HN 0.650 nan 8.210 nan 0.000 0.423 5083 E N 6.285 126.461 120.200 -0.040 0.000 2.167 5083 E HA 0.403 4.752 4.350 -0.003 0.000 0.284 5083 E C -0.816 175.760 176.600 -0.041 0.000 1.016 5083 E CA -0.510 55.865 56.400 -0.042 0.000 0.817 5083 E CB 1.909 31.592 29.700 -0.028 0.000 1.080 5083 E HN 0.459 nan 8.360 nan 0.000 0.397 5084 V N 0.712 120.592 119.914 -0.057 0.000 3.103 5084 V HA 0.607 4.726 4.120 -0.003 0.000 0.318 5084 V C -0.339 175.724 176.094 -0.052 0.000 1.114 5084 V CA -1.153 61.108 62.300 -0.064 0.000 1.020 5084 V CB 1.995 33.762 31.823 -0.093 0.000 1.085 5084 V HN 0.568 nan 8.190 nan 0.000 0.446 5085 R N 1.940 122.409 120.500 -0.052 0.000 2.360 5085 R HA 0.536 4.874 4.340 -0.003 0.000 0.318 5085 R C -2.805 173.468 176.300 -0.045 0.000 0.950 5085 R CA -1.937 54.142 56.100 -0.036 0.000 0.837 5085 R CB 2.101 32.391 30.300 -0.018 0.000 1.165 5085 R HN 0.595 nan 8.270 nan 0.000 0.458 5086 P HA 0.064 nan 4.420 nan 0.000 0.271 5086 P C 0.251 177.534 177.300 -0.028 0.000 1.216 5086 P CA 0.111 63.185 63.100 -0.043 0.000 0.771 5086 P CB 0.529 32.206 31.700 -0.038 0.000 0.864 5087 I N -0.100 120.454 120.570 -0.028 0.000 4.240 5087 I HA 0.582 4.751 4.170 -0.003 0.000 0.331 5087 I C 0.551 176.668 176.117 0.000 0.000 1.381 5087 I CA -0.118 61.174 61.300 -0.014 0.000 1.136 5087 I CB 0.632 38.621 38.000 -0.018 0.000 1.137 5087 I HN 0.386 nan 8.210 nan 0.000 0.411 5088 G N 1.378 110.182 108.800 0.006 0.000 2.340 5088 G HA2 0.543 4.501 3.960 -0.003 0.000 0.299 5088 G HA3 0.543 4.501 3.960 -0.003 0.000 0.299 5088 G C -2.179 172.722 174.900 0.002 0.000 1.291 5088 G CA -0.435 44.689 45.100 0.040 0.000 0.841 5088 G HN 0.162 nan 8.290 nan 0.000 0.500 5089 I N -0.801 119.764 120.570 -0.008 0.000 2.827 5089 I HA 0.723 4.891 4.170 -0.003 0.000 0.298 5089 I C -1.911 174.010 176.117 -0.327 0.000 1.235 5089 I CA -1.159 60.009 61.300 -0.220 0.000 1.021 5089 I CB 2.190 39.966 38.000 -0.374 0.000 1.259 5089 I HN 0.618 nan 8.210 nan 0.000 0.427 5090 L N 7.255 128.178 121.223 -0.500 0.000 2.325 5090 L HA 0.552 4.890 4.340 -0.003 0.000 0.281 5090 L C -1.686 174.800 176.870 -0.639 0.000 1.004 5090 L CA -0.140 54.299 54.840 -0.668 0.000 0.823 5090 L CB 1.245 42.856 42.059 -0.746 0.000 1.236 5090 L HN 0.415 nan 8.230 nan 0.000 0.415 5091 Y N 6.185 126.289 120.300 -0.326 0.000 2.320 5091 Y HA 0.713 5.262 4.550 -0.002 0.000 0.334 5091 Y C 0.479 176.225 175.900 -0.256 0.000 1.055 5091 Y CA -0.505 57.457 58.100 -0.229 0.000 1.143 5091 Y CB 1.424 39.796 38.460 -0.145 0.000 1.193 5091 Y HN 0.648 nan 8.280 nan 0.000 0.477 5092 M N 1.236 120.799 119.600 -0.062 0.000 2.721 5092 M HA 0.635 5.114 4.480 -0.003 0.000 0.271 5092 M C -2.103 174.152 176.300 -0.075 0.000 1.259 5092 M CA -1.039 54.194 55.300 -0.112 0.000 0.835 5092 M CB 3.067 35.531 32.600 -0.226 0.000 1.689 5092 M HN 0.468 nan 8.290 nan 0.000 0.470 5093 K N 1.475 121.830 120.400 -0.075 0.000 2.443 5093 K HA 0.485 4.803 4.320 -0.003 0.000 0.252 5093 K C -2.034 174.463 176.600 -0.170 0.000 0.933 5093 K CA -0.367 55.876 56.287 -0.075 0.000 0.792 5093 K CB 2.030 34.526 32.500 -0.007 0.000 1.185 5093 K HN 0.897 nan 8.250 nan 0.000 0.425 5094 D N 1.401 121.627 120.400 -0.290 0.000 2.727 5094 D HA 0.045 4.683 4.640 -0.003 0.000 0.264 5094 D C 0.950 176.783 176.300 -0.778 0.000 1.101 5094 D CA -0.470 53.153 54.000 -0.629 0.000 1.122 5094 D CB 0.312 40.878 40.800 -0.390 0.000 1.390 5094 D HN 0.517 nan 8.370 nan 0.000 0.606 5095 E N 0.041 119.686 120.200 -0.926 0.000 2.267 5095 E HA -0.240 4.108 4.350 -0.003 0.000 0.197 5095 E C 0.673 177.182 176.600 -0.152 0.000 0.998 5095 E CA 1.269 57.425 56.400 -0.407 0.000 0.830 5095 E CB -0.249 29.336 29.700 -0.192 0.000 0.751 5095 E HN 0.582 nan 8.360 nan 0.000 0.491 5096 E N 0.811 120.909 120.200 -0.169 0.000 2.385 5096 E HA 0.183 4.531 4.350 -0.003 0.000 0.194 5096 E C 1.108 177.669 176.600 -0.065 0.000 1.013 5096 E CA 0.761 57.109 56.400 -0.088 0.000 0.866 5096 E CB 0.825 30.479 29.700 -0.078 0.000 0.832 5096 E HN 0.438 nan 8.360 nan 0.000 0.500 5097 G N 1.365 110.113 108.800 -0.087 0.000 2.236 5097 G HA2 -0.143 3.816 3.960 -0.003 0.000 0.231 5097 G HA3 -0.143 3.816 3.960 -0.003 0.000 0.231 5097 G C -1.199 173.668 174.900 -0.056 0.000 1.334 5097 G CA -0.730 44.340 45.100 -0.050 0.000 1.137 5097 G HN 0.083 nan 8.290 nan 0.000 0.482 5098 E N 0.171 120.351 120.200 -0.033 0.000 2.373 5098 E HA 0.530 4.879 4.350 -0.003 0.000 0.263 5098 E C -0.949 175.636 176.600 -0.026 0.000 1.073 5098 E CA 0.033 56.418 56.400 -0.025 0.000 0.894 5098 E CB 1.136 30.830 29.700 -0.011 0.000 1.008 5098 E HN 0.546 nan 8.360 nan 0.000 0.420 5099 D N 0.418 120.805 120.400 -0.022 0.000 2.717 5099 D HA 0.562 5.200 4.640 -0.003 0.000 0.223 5099 D C -2.004 174.274 176.300 -0.036 0.000 1.240 5099 D CA -0.361 53.620 54.000 -0.032 0.000 0.801 5099 D CB 1.644 42.407 40.800 -0.060 0.000 1.556 5099 D HN 0.400 nan 8.370 nan 0.000 0.462 5100 A N 2.168 124.954 122.820 -0.058 0.000 2.422 5100 A HA 0.772 5.091 4.320 -0.003 0.000 0.302 5100 A C -1.100 176.379 177.584 -0.176 0.000 1.041 5100 A CA -0.717 51.231 52.037 -0.148 0.000 0.708 5100 A CB 1.329 20.272 19.000 -0.096 0.000 1.257 5100 A HN 0.338 nan 8.150 nan 0.000 0.414 5101 K N 2.589 122.831 120.400 -0.264 0.000 2.426 5101 K HA 0.481 4.799 4.320 -0.003 0.000 0.254 5101 K C -0.747 175.721 176.600 -0.220 0.000 0.936 5101 K CA -0.721 55.443 56.287 -0.204 0.000 0.801 5101 K CB 1.901 34.283 32.500 -0.196 0.000 1.139 5101 K HN 0.574 nan 8.250 nan 0.000 0.424 5102 I N 2.832 123.301 120.570 -0.168 0.000 2.692 5102 I HA 0.072 4.240 4.170 -0.003 0.000 0.284 5102 I C 0.285 176.318 176.117 -0.139 0.000 1.159 5102 I CA -0.266 60.948 61.300 -0.144 0.000 1.423 5102 I CB 0.729 38.661 38.000 -0.113 0.000 1.380 5102 I HN 0.275 nan 8.210 nan 0.000 0.580 5103 V N 5.470 125.329 119.914 -0.091 0.000 2.417 5103 V HA 0.791 4.909 4.120 -0.003 0.000 0.291 5103 V C 0.246 176.294 176.094 -0.077 0.000 1.024 5103 V CA -0.449 61.809 62.300 -0.070 0.000 0.861 5103 V CB 1.421 33.276 31.823 0.053 0.000 0.985 5103 V HN 0.979 nan 8.190 nan 0.000 0.436 5104 A N 4.387 127.140 122.820 -0.113 0.000 2.566 5104 A HA 0.989 5.308 4.320 -0.003 0.000 0.292 5104 A C -0.859 176.622 177.584 -0.171 0.000 1.112 5104 A CA -0.537 51.430 52.037 -0.116 0.000 0.707 5104 A CB 2.233 21.166 19.000 -0.111 0.000 1.302 5104 A HN 1.308 nan 8.150 nan 0.000 0.409 5105 V N -2.579 117.227 119.914 -0.180 0.000 3.046 5105 V HA 0.810 4.928 4.120 -0.003 0.000 0.316 5105 V C -3.022 172.944 176.094 -0.212 0.000 1.104 5105 V CA -2.873 59.236 62.300 -0.318 0.000 1.006 5105 V CB 1.369 33.017 31.823 -0.291 0.000 1.058 5105 V HN 0.650 nan 8.190 nan 0.000 0.440 5106 P HA 0.193 nan 4.420 nan 0.000 0.269 5106 P C -0.757 176.546 177.300 0.005 0.000 1.209 5106 P CA -0.241 62.822 63.100 -0.062 0.000 0.776 5106 P CB 0.214 31.934 31.700 0.034 0.000 0.876 5107 K N 1.439 121.845 120.400 0.009 0.000 2.414 5107 K HA 0.014 4.333 4.320 -0.003 0.000 0.272 5107 K C 0.081 176.712 176.600 0.052 0.000 0.993 5107 K CA 0.274 56.573 56.287 0.021 0.000 0.964 5107 K CB -0.079 32.425 32.500 0.007 0.000 0.925 5107 K HN 0.223 nan 8.250 nan 0.000 0.487 5108 D N 1.687 122.118 120.400 0.052 0.000 2.157 5108 D HA -0.217 4.422 4.640 -0.003 0.000 0.191 5108 D C 1.170 177.502 176.300 0.054 0.000 1.004 5108 D CA 1.813 55.850 54.000 0.062 0.000 0.854 5108 D CB 0.090 40.916 40.800 0.044 0.000 0.936 5108 D HN 0.551 nan 8.370 nan 0.000 0.446 5109 K N -0.182 120.240 120.400 0.036 0.000 2.147 5109 K HA -0.056 4.263 4.320 -0.003 0.000 0.205 5109 K C 2.090 178.710 176.600 0.033 0.000 1.049 5109 K CA 1.072 57.376 56.287 0.027 0.000 0.936 5109 K CB -0.222 32.287 32.500 0.016 0.000 0.722 5109 K HN 0.203 nan 8.250 nan 0.000 0.446 5110 T N 0.319 114.899 114.554 0.044 0.000 2.857 5110 T HA -0.098 4.251 4.350 -0.003 0.000 0.266 5110 T C 0.452 175.202 174.700 0.083 0.000 1.048 5110 T CA 1.091 63.221 62.100 0.052 0.000 1.139 5110 T CB 0.064 68.964 68.868 0.054 0.000 0.874 5110 T HN 0.122 nan 8.240 nan 0.000 0.455 5111 D N 0.089 120.566 120.400 0.128 0.000 2.445 5111 D HA 0.183 4.822 4.640 -0.003 0.000 0.236 5111 D C -2.325 174.087 176.300 0.187 0.000 1.315 5111 D CA -1.657 52.458 54.000 0.192 0.000 0.924 5111 D CB 1.440 42.466 40.800 0.378 0.000 1.447 5111 D HN -0.019 nan 8.370 nan 0.000 0.532 5112 P HA -0.076 nan 4.420 nan 0.000 0.236 5112 P C 0.897 178.212 177.300 0.026 0.000 1.172 5112 P CA 0.483 63.620 63.100 0.061 0.000 0.759 5112 P CB 0.026 31.743 31.700 0.028 0.000 0.843 5113 S N -2.361 113.331 115.700 -0.013 0.000 2.593 5113 S HA 0.100 4.568 4.470 -0.003 0.000 0.217 5113 S C 0.913 175.298 174.600 -0.358 0.000 0.966 5113 S CA -0.100 57.987 58.200 -0.189 0.000 0.914 5113 S CB -0.958 62.078 63.200 -0.273 0.000 0.776 5113 S HN -0.007 nan 8.310 nan 0.000 0.523 5114 F N 1.070 121.038 119.950 0.031 0.000 2.683 5114 F HA 0.464 4.990 4.527 -0.001 0.000 0.306 5114 F C 1.924 177.729 175.800 0.009 0.000 1.102 5114 F CA -0.583 57.428 58.000 0.018 0.000 1.244 5114 F CB 0.192 39.205 39.000 0.022 0.000 1.029 5114 F HN 0.098 nan 8.300 nan 0.000 0.545 5115 S N 0.763 116.535 115.700 0.120 0.000 2.419 5115 S HA -0.167 4.301 4.470 -0.003 0.000 0.233 5115 S C 1.960 176.592 174.600 0.054 0.000 1.016 5115 S CA 1.533 59.780 58.200 0.078 0.000 0.974 5115 S CB -0.274 62.953 63.200 0.044 0.000 0.786 5115 S HN 0.540 nan 8.310 nan 0.000 0.492 5116 N N 1.369 120.092 118.700 0.040 0.000 2.446 5116 N HA -0.014 4.724 4.740 -0.003 0.000 0.179 5116 N C 0.215 175.746 175.510 0.036 0.000 1.054 5116 N CA 0.348 53.412 53.050 0.024 0.000 0.905 5116 N CB -0.343 38.146 38.487 0.003 0.000 0.973 5116 N HN 0.303 nan 8.380 nan 0.000 0.448 5117 I N 1.389 122.001 120.570 0.070 0.000 2.293 5117 I HA 0.132 4.300 4.170 -0.003 0.000 0.299 5117 I C 0.767 176.913 176.117 0.050 0.000 1.153 5117 I CA 0.154 61.495 61.300 0.070 0.000 1.302 5117 I CB 0.317 38.398 38.000 0.135 0.000 1.460 5117 I HN 0.101 nan 8.210 nan 0.000 0.552 5118 K N 2.723 123.138 120.400 0.025 0.000 2.354 5118 K HA 0.123 4.442 4.320 -0.003 0.000 0.194 5118 K C 0.032 176.635 176.600 0.005 0.000 1.045 5118 K CA 0.224 56.520 56.287 0.016 0.000 1.026 5118 K CB 0.676 33.184 32.500 0.013 0.000 0.866 5118 K HN 0.550 nan 8.250 nan 0.000 0.530 5119 D N -1.316 119.082 120.400 -0.003 0.000 2.583 5119 D HA 0.136 4.774 4.640 -0.003 0.000 0.248 5119 D C 0.268 176.546 176.300 -0.036 0.000 1.209 5119 D CA -0.578 53.414 54.000 -0.012 0.000 0.848 5119 D CB 1.329 42.124 40.800 -0.009 0.000 1.431 5119 D HN -0.251 nan 8.370 nan 0.000 0.436 5120 I N 1.608 122.150 120.570 -0.047 0.000 2.399 5120 I HA -0.188 3.980 4.170 -0.003 0.000 0.254 5120 I C 1.265 177.274 176.117 -0.180 0.000 1.146 5120 I CA 1.363 62.593 61.300 -0.118 0.000 1.412 5120 I CB -0.361 37.585 38.000 -0.090 0.000 1.076 5120 I HN 0.404 nan 8.210 nan 0.000 0.432 5121 N N 0.290 118.920 118.700 -0.116 0.000 2.521 5121 N HA -0.073 4.665 4.740 -0.003 0.000 0.188 5121 N C 0.917 176.376 175.510 -0.085 0.000 1.146 5121 N CA 0.552 53.533 53.050 -0.114 0.000 0.893 5121 N CB -0.182 38.264 38.487 -0.069 0.000 0.975 5121 N HN 0.412 nan 8.380 nan 0.000 0.451 5122 D N 0.128 120.487 120.400 -0.068 0.000 2.348 5122 D HA 0.089 4.727 4.640 -0.003 0.000 0.211 5122 D C 0.584 176.859 176.300 -0.042 0.000 0.998 5122 D CA 0.131 54.108 54.000 -0.039 0.000 0.873 5122 D CB 0.701 41.493 40.800 -0.014 0.000 0.925 5122 D HN 0.207 nan 8.370 nan 0.000 0.524 5123 L N 2.103 123.279 121.223 -0.079 0.000 2.349 5123 L HA 0.239 4.577 4.340 -0.003 0.000 0.275 5123 L C -2.013 174.809 176.870 -0.080 0.000 1.115 5123 L CA -1.720 53.076 54.840 -0.074 0.000 0.820 5123 L CB 0.638 42.621 42.059 -0.126 0.000 1.135 5123 L HN -0.273 nan 8.230 nan 0.000 0.445 5124 P HA -0.021 nan 4.420 nan 0.000 0.267 5124 P C 0.066 177.337 177.300 -0.048 0.000 1.200 5124 P CA -0.209 62.870 63.100 -0.035 0.000 0.772 5124 P CB 0.628 32.322 31.700 -0.011 0.000 0.855 5125 Q N 3.343 123.118 119.800 -0.041 0.000 2.096 5125 Q HA -0.213 4.126 4.340 -0.003 0.000 0.204 5125 Q C 1.995 177.996 176.000 0.002 0.000 0.982 5125 Q CA 2.473 58.255 55.803 -0.034 0.000 0.850 5125 Q CB -1.251 27.479 28.738 -0.015 0.000 0.901 5125 Q HN 0.547 nan 8.270 nan 0.000 0.422 5126 A N -0.987 121.838 122.820 0.010 0.000 1.940 5126 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 5126 A C 2.281 179.892 177.584 0.044 0.000 1.176 5126 A CA 2.095 54.147 52.037 0.026 0.000 0.631 5126 A CB -0.989 18.019 19.000 0.014 0.000 0.814 5126 A HN 0.490 nan 8.150 nan 0.000 0.446 5127 T N -0.182 114.392 114.554 0.034 0.000 2.777 5127 T HA -0.099 4.249 4.350 -0.003 0.000 0.266 5127 T C 1.923 176.690 174.700 0.111 0.000 1.040 5127 T CA 1.555 63.691 62.100 0.060 0.000 1.141 5127 T CB -0.148 68.744 68.868 0.040 0.000 0.868 5127 T HN 0.524 nan 8.240 nan 0.000 0.444 5128 K N 1.050 121.486 120.400 0.060 0.000 2.057 5128 K HA -0.050 4.269 4.320 -0.003 0.000 0.206 5128 K C 2.258 179.057 176.600 0.332 0.000 1.050 5128 K CA 1.136 57.504 56.287 0.135 0.000 0.935 5128 K CB -0.186 32.217 32.500 -0.162 0.000 0.715 5128 K HN 0.206 nan 8.250 nan 0.000 0.439 5129 N N 1.304 120.135 118.700 0.218 0.000 2.120 5129 N HA -0.173 4.566 4.740 -0.003 0.000 0.188 5129 N C 1.608 177.274 175.510 0.260 0.000 1.024 5129 N CA 1.058 54.250 53.050 0.237 0.000 0.852 5129 N CB -0.131 38.444 38.487 0.148 0.000 1.003 5129 N HN 0.198 nan 8.380 nan 0.000 0.424 5130 K N 0.896 121.415 120.400 0.199 0.000 2.026 5130 K HA -0.016 4.302 4.320 -0.003 0.000 0.208 5130 K C 2.058 178.833 176.600 0.292 0.000 1.048 5130 K CA 0.835 57.229 56.287 0.179 0.000 0.929 5130 K CB -0.137 32.422 32.500 0.098 0.000 0.713 5130 K HN 0.095 nan 8.250 nan 0.000 0.439 5131 I N 0.628 121.407 120.570 0.349 0.000 2.179 5131 I HA -0.284 3.884 4.170 -0.003 0.000 0.242 5131 I C 2.283 178.737 176.117 0.561 0.000 1.088 5131 I CA 0.930 62.514 61.300 0.474 0.000 1.357 5131 I CB -0.202 38.148 38.000 0.584 0.000 1.051 5131 I HN -0.023 nan 8.210 nan 0.000 0.409 5132 V N 0.524 120.745 119.914 0.512 0.000 2.287 5132 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 5132 V C 2.564 178.897 176.094 0.398 0.000 1.053 5132 V CA 2.261 64.811 62.300 0.417 0.000 1.027 5132 V CB -0.998 31.041 31.823 0.359 0.000 0.646 5132 V HN 0.534 nan 8.190 nan 0.000 0.447 5133 H N -0.722 118.531 119.070 0.305 0.000 2.387 5133 H HA -0.233 4.321 4.556 -0.003 0.000 0.299 5133 H C 2.246 177.768 175.328 0.323 0.000 1.099 5133 H CA 2.362 58.602 56.048 0.321 0.000 1.315 5133 H CB -0.217 29.696 29.762 0.252 0.000 1.380 5133 H HN 0.444 nan 8.280 nan 0.000 0.513 5134 F N 0.817 120.921 119.950 0.258 0.000 2.046 5134 F HA -0.221 4.305 4.527 -0.002 0.000 0.297 5134 F C 2.105 177.860 175.800 -0.075 0.000 1.123 5134 F CA 1.618 59.616 58.000 -0.004 0.000 1.199 5134 F CB -1.065 37.761 39.000 -0.289 0.000 0.972 5134 F HN 0.020 nan 8.300 nan 0.000 0.474 5135 F N 1.180 121.088 119.950 -0.071 0.000 2.202 5135 F HA -0.156 4.370 4.527 -0.003 0.000 0.301 5135 F C 2.356 178.139 175.800 -0.028 0.000 1.082 5135 F CA 1.830 59.761 58.000 -0.116 0.000 1.313 5135 F CB -0.796 38.233 39.000 0.048 0.000 1.024 5135 F HN 0.136 nan 8.300 nan 0.000 0.495 5136 E N -1.667 118.566 120.200 0.056 0.000 2.502 5136 E HA -0.076 4.272 4.350 -0.003 0.000 0.194 5136 E C 0.976 177.239 176.600 -0.562 0.000 1.062 5136 E CA 0.512 56.782 56.400 -0.217 0.000 0.867 5136 E CB -0.031 29.501 29.700 -0.280 0.000 0.888 5136 E HN 0.562 nan 8.360 nan 0.000 0.510 5137 H N -1.864 117.113 119.070 -0.155 0.000 3.643 5137 H HA -0.004 4.551 4.556 -0.003 0.000 0.256 5137 H C 1.364 176.592 175.328 -0.168 0.000 1.107 5137 H CA 0.142 56.077 56.048 -0.189 0.000 1.175 5137 H CB 0.288 29.875 29.762 -0.292 0.000 1.519 5137 H HN 0.250 nan 8.280 nan 0.000 0.565 5138 Y N 1.762 121.824 120.300 -0.397 0.000 2.497 5138 Y HA 0.123 4.672 4.550 -0.002 0.000 0.292 5138 Y C 1.435 177.148 175.900 -0.311 0.000 1.137 5138 Y CA 0.578 58.404 58.100 -0.457 0.000 1.285 5138 Y CB -0.103 37.753 38.460 -1.006 0.000 0.991 5138 Y HN -0.150 nan 8.280 nan 0.000 0.556 5139 K N 0.286 120.194 120.400 -0.820 0.000 2.355 5139 K HA 0.040 4.358 4.320 -0.003 0.000 0.198 5139 K C 1.455 177.849 176.600 -0.343 0.000 1.039 5139 K CA 0.270 56.133 56.287 -0.707 0.000 1.075 5139 K CB 0.220 32.226 32.500 -0.824 0.000 0.870 5139 K HN 0.351 nan 8.250 nan 0.000 0.540 5140 E N 1.437 121.507 120.200 -0.218 0.000 2.113 5140 E HA -0.223 4.126 4.350 -0.003 0.000 0.210 5140 E C 1.464 178.033 176.600 -0.051 0.000 1.040 5140 E CA 1.365 57.709 56.400 -0.094 0.000 0.847 5140 E CB -0.077 29.612 29.700 -0.019 0.000 0.755 5140 E HN 0.228 nan 8.360 nan 0.000 0.459 5141 L N 0.946 122.156 121.223 -0.021 0.000 2.633 5141 L HA -0.058 4.281 4.340 -0.003 0.000 0.235 5141 L C 0.346 177.277 176.870 0.103 0.000 1.163 5141 L CA 0.332 55.209 54.840 0.062 0.000 0.859 5141 L CB -0.309 41.832 42.059 0.137 0.000 0.973 5141 L HN 0.074 nan 8.230 nan 0.000 0.451 5142 E N 2.209 122.377 120.200 -0.055 0.000 2.194 5142 E HA 0.191 4.540 4.350 -0.003 0.000 0.284 5142 E C -2.128 174.449 176.600 -0.037 0.000 1.035 5142 E CA -2.244 54.096 56.400 -0.101 0.000 0.836 5142 E CB 0.528 30.012 29.700 -0.360 0.000 1.070 5142 E HN -0.028 nan 8.360 nan 0.000 0.401 5143 P HA -0.080 nan 4.420 nan 0.000 0.258 5143 P C 0.723 178.023 177.300 0.001 0.000 1.187 5143 P CA 0.720 63.830 63.100 0.017 0.000 0.767 5143 P CB 0.335 32.056 31.700 0.034 0.000 0.770 5144 G N 0.968 109.775 108.800 0.012 0.000 2.162 5144 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.260 5144 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.260 5144 G C 0.334 175.268 174.900 0.056 0.000 0.976 5144 G CA 0.513 45.633 45.100 0.033 0.000 0.655 5144 G HN 0.920 nan 8.290 nan 0.000 0.533 5145 K N -0.658 119.747 120.400 0.008 0.000 2.156 5145 K HA 0.947 5.265 4.320 -0.003 0.000 0.254 5145 K C -0.475 176.144 176.600 0.032 0.000 0.950 5145 K CA -0.126 56.132 56.287 -0.048 0.000 0.849 5145 K CB 1.617 34.018 32.500 -0.164 0.000 1.100 5145 K HN 1.863 nan 8.250 nan 0.000 0.434 5146 Y N -2.754 117.464 120.300 -0.136 0.000 2.662 5146 Y HA 0.669 5.217 4.550 -0.003 0.000 0.334 5146 Y C -1.341 174.492 175.900 -0.111 0.000 1.185 5146 Y CA -1.394 56.624 58.100 -0.136 0.000 1.074 5146 Y CB 0.614 39.011 38.460 -0.105 0.000 1.330 5146 Y HN 0.409 nan 8.280 nan 0.000 0.458 5147 V N 0.969 120.865 119.914 -0.030 0.000 2.808 5147 V HA 0.911 5.029 4.120 -0.003 0.000 0.308 5147 V C -0.924 175.193 176.094 0.038 0.000 1.099 5147 V CA -0.522 61.732 62.300 -0.077 0.000 0.920 5147 V CB 1.155 32.967 31.823 -0.018 0.000 1.014 5147 V HN 1.167 nan 8.190 nan 0.000 0.425 5148 K N 3.842 124.260 120.400 0.029 0.000 2.507 5148 K HA 0.777 5.095 4.320 -0.003 0.000 0.252 5148 K C -0.996 175.593 176.600 -0.020 0.000 0.943 5148 K CA -0.606 55.700 56.287 0.032 0.000 0.808 5148 K CB 1.602 34.154 32.500 0.086 0.000 1.142 5148 K HN 0.574 nan 8.250 nan 0.000 0.426 5149 I N 3.062 123.612 120.570 -0.033 0.000 2.471 5149 I HA 0.123 4.291 4.170 -0.003 0.000 0.286 5149 I C 1.195 177.279 176.117 -0.055 0.000 1.079 5149 I CA 0.136 61.384 61.300 -0.087 0.000 1.398 5149 I CB 0.662 38.599 38.000 -0.104 0.000 1.403 5149 I HN 0.786 nan 8.210 nan 0.000 0.530 5150 S N 4.340 120.006 115.700 -0.057 0.000 2.348 5150 S HA 0.276 4.744 4.470 -0.003 0.000 0.219 5150 S C 0.873 175.473 174.600 -0.000 0.000 1.033 5150 S CA 0.789 58.979 58.200 -0.016 0.000 0.974 5150 S CB 0.321 63.519 63.200 -0.005 0.000 0.868 5150 S HN 0.934 nan 8.310 nan 0.000 0.459 5151 G N -0.963 107.828 108.800 -0.014 0.000 2.321 5151 G HA2 0.413 4.372 3.960 -0.003 0.000 0.296 5151 G HA3 0.413 4.372 3.960 -0.003 0.000 0.296 5151 G C -2.194 172.698 174.900 -0.012 0.000 1.287 5151 G CA -1.099 44.020 45.100 0.032 0.000 0.846 5151 G HN 0.238 nan 8.290 nan 0.000 0.508 5152 W N -0.498 120.894 121.300 0.152 0.000 2.578 5152 W HA 0.705 5.364 4.660 -0.003 0.000 0.353 5152 W C 0.540 177.153 176.519 0.156 0.000 1.088 5152 W CA 0.101 57.504 57.345 0.097 0.000 1.235 5152 W CB 2.256 31.745 29.460 0.048 0.000 1.362 5152 W HN 0.838 nan 8.180 nan 0.000 0.592 5153 G N 0.272 109.273 108.800 0.335 0.000 2.533 5153 G HA2 0.522 4.480 3.960 -0.003 0.000 0.304 5153 G HA3 0.522 4.480 3.960 -0.003 0.000 0.304 5153 G C -0.713 174.286 174.900 0.164 0.000 1.263 5153 G CA -0.833 44.425 45.100 0.264 0.000 0.964 5153 G HN 0.503 nan 8.290 nan 0.000 0.479 5154 S N -0.219 115.555 115.700 0.124 0.000 2.634 5154 S HA 0.522 4.990 4.470 -0.003 0.000 0.261 5154 S C 1.865 176.495 174.600 0.049 0.000 1.271 5154 S CA 0.471 58.715 58.200 0.073 0.000 0.985 5154 S CB 1.337 64.573 63.200 0.059 0.000 0.968 5154 S HN 1.509 nan 8.310 nan 0.000 0.568 5155 A N 1.150 123.988 122.820 0.029 0.000 1.908 5155 A HA -0.018 4.300 4.320 -0.003 0.000 0.218 5155 A C 2.253 179.847 177.584 0.016 0.000 1.181 5155 A CA 2.192 54.237 52.037 0.015 0.000 0.627 5155 A CB -2.006 16.999 19.000 0.008 0.000 0.818 5155 A HN 0.916 nan 8.150 nan 0.000 0.445 5156 T N -0.521 114.047 114.554 0.023 0.000 2.746 5156 T HA -0.166 4.182 4.350 -0.003 0.000 0.267 5156 T C 1.817 176.536 174.700 0.031 0.000 1.039 5156 T CA 1.598 63.713 62.100 0.024 0.000 1.142 5156 T CB -0.229 68.655 68.868 0.026 0.000 0.866 5156 T HN 0.676 nan 8.240 nan 0.000 0.444 5157 E N 0.757 120.985 120.200 0.047 0.000 2.038 5157 E HA -0.136 4.213 4.350 -0.003 0.000 0.195 5157 E C 2.489 179.115 176.600 0.044 0.000 1.000 5157 E CA 1.071 57.512 56.400 0.068 0.000 0.803 5157 E CB -0.247 29.522 29.700 0.115 0.000 0.750 5157 E HN 0.470 nan 8.360 nan 0.000 0.448 5158 A N 0.851 123.681 122.820 0.017 0.000 1.908 5158 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 5158 A C 2.031 179.610 177.584 -0.009 0.000 1.181 5158 A CA 1.962 53.989 52.037 -0.017 0.000 0.627 5158 A CB -0.424 18.558 19.000 -0.031 0.000 0.818 5158 A HN 0.075 nan 8.150 nan 0.000 0.445 5159 K N -0.198 120.202 120.400 -0.000 0.000 2.152 5159 K HA -0.130 4.188 4.320 -0.003 0.000 0.206 5159 K C 1.804 178.407 176.600 0.005 0.000 1.048 5159 K CA 1.705 57.992 56.287 -0.001 0.000 0.933 5159 K CB -0.275 32.226 32.500 0.002 0.000 0.721 5159 K HN 0.586 nan 8.250 nan 0.000 0.447 5160 N N -0.275 118.434 118.700 0.014 0.000 2.135 5160 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 5160 N C 1.606 177.127 175.510 0.018 0.000 1.027 5160 N CA 0.962 54.023 53.050 0.019 0.000 0.849 5160 N CB -0.033 38.472 38.487 0.029 0.000 1.002 5160 N HN -0.012 nan 8.380 nan 0.000 0.425 5161 R N 0.888 121.401 120.500 0.021 0.000 2.103 5161 R HA 0.011 4.349 4.340 -0.003 0.000 0.242 5161 R C 1.773 178.076 176.300 0.005 0.000 1.142 5161 R CA 1.215 57.326 56.100 0.018 0.000 0.960 5161 R CB -0.569 29.736 30.300 0.009 0.000 0.858 5161 R HN 0.295 nan 8.270 nan 0.000 0.439 5162 I N 0.197 120.765 120.570 -0.003 0.000 2.315 5162 I HA -0.283 3.886 4.170 -0.003 0.000 0.248 5162 I C 2.325 178.443 176.117 0.001 0.000 1.117 5162 I CA 1.068 62.365 61.300 -0.006 0.000 1.404 5162 I CB -0.313 37.679 38.000 -0.014 0.000 1.071 5162 I HN 0.284 nan 8.210 nan 0.000 0.419 5163 Q N 0.491 120.293 119.800 0.003 0.000 2.050 5163 Q HA -0.174 4.164 4.340 -0.003 0.000 0.202 5163 Q C 2.434 178.439 176.000 0.007 0.000 0.980 5163 Q CA 1.574 57.380 55.803 0.005 0.000 0.840 5163 Q CB -0.314 28.428 28.738 0.006 0.000 0.898 5163 Q HN 0.541 nan 8.270 nan 0.000 0.424 5164 L N -0.073 121.155 121.223 0.009 0.000 1.994 5164 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 5164 L C 2.536 179.412 176.870 0.010 0.000 1.071 5164 L CA 1.207 56.053 54.840 0.010 0.000 0.745 5164 L CB -0.905 41.162 42.059 0.014 0.000 0.892 5164 L HN 0.142 nan 8.230 nan 0.000 0.431 5165 A N 0.190 123.015 122.820 0.010 0.000 1.986 5165 A HA -0.220 4.099 4.320 -0.003 0.000 0.220 5165 A C 2.199 179.790 177.584 0.012 0.000 1.171 5165 A CA 1.779 53.822 52.037 0.010 0.000 0.640 5165 A CB -0.670 18.336 19.000 0.010 0.000 0.811 5165 A HN 0.409 nan 8.150 nan 0.000 0.451 5166 I N -1.332 119.244 120.570 0.010 0.000 2.333 5166 I HA -0.178 3.991 4.170 -0.003 0.000 0.246 5166 I C 2.514 178.637 176.117 0.010 0.000 1.106 5166 I CA 1.142 62.449 61.300 0.011 0.000 1.411 5166 I CB -0.231 37.773 38.000 0.007 0.000 1.082 5166 I HN 0.265 nan 8.210 nan 0.000 0.420 5167 K N 0.717 121.122 120.400 0.008 0.000 2.032 5167 K HA -0.181 4.137 4.320 -0.003 0.000 0.209 5167 K C 2.261 178.865 176.600 0.008 0.000 1.048 5167 K CA 1.399 57.691 56.287 0.007 0.000 0.927 5167 K CB -0.127 32.377 32.500 0.007 0.000 0.712 5167 K HN 0.221 nan 8.250 nan 0.000 0.441 5168 R N 0.224 120.728 120.500 0.008 0.000 2.119 5168 R HA -0.177 4.162 4.340 -0.003 0.000 0.246 5168 R C 2.233 178.537 176.300 0.008 0.000 1.146 5168 R CA 1.714 57.819 56.100 0.007 0.000 0.962 5168 R CB -0.412 29.893 30.300 0.007 0.000 0.863 5168 R HN 0.088 nan 8.270 nan 0.000 0.442 5169 V N -0.490 119.430 119.914 0.010 0.000 2.379 5169 V HA -0.113 4.005 4.120 -0.003 0.000 0.243 5169 V C 2.019 178.120 176.094 0.011 0.000 1.035 5169 V CA 1.725 64.032 62.300 0.012 0.000 1.035 5169 V CB 0.152 31.985 31.823 0.017 0.000 0.673 5169 V HN 0.260 nan 8.190 nan 0.000 0.457 5170 S N -0.941 114.765 115.700 0.010 0.000 2.370 5170 S HA 0.499 4.968 4.470 -0.003 0.000 0.214 5170 S C 0.756 175.360 174.600 0.007 0.000 1.033 5170 S CA 0.777 58.982 58.200 0.009 0.000 0.941 5170 S CB 0.404 63.609 63.200 0.009 0.000 0.886 5170 S HN 0.726 nan 8.310 nan 0.000 0.521 5171 G N 0.000 108.804 108.800 0.007 0.000 5.446 5171 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 5171 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 5171 G CA 0.000 nan 45.100 nan 0.000 0.502 5171 G HN 0.000 nan 8.290 nan 0.000 0.925