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 2hik_1_B DATA FIRST_RESID 3 DATA SEQUENCE KAKVIDAVSF SYILRTVGDF LSEANFIVTK EGIRVSGIDP SRVVFLDIFL DATA SEQUENCE PSSYFEGFEV SQEKEIIGFK LEDVNDILKR VLKDDTLILS SNESKLTLTF DATA SEQUENCE DGEFTRSFEL PLIQVESTQP PSVNLEFPFK AQLLTITFAD IIDELSDLGE DATA SEQUENCE VLNIHSKENK LYFEVIGDLS TAKVELSTDN GTLLEASGAD VSSSYGXEYV DATA SEQUENCE ANTTKXRRAS DSXELYFGSQ IPLKLRFKLP QEGYGDFYIA PRA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.391 176.600 -0.348 0.000 0.988 3 K CA 0.000 56.113 56.287 -0.291 0.000 0.838 3 K CB 0.000 32.367 32.500 -0.221 0.000 1.064 4 A N 2.635 125.256 122.820 -0.331 0.000 2.393 4 A HA 0.722 5.040 4.320 -0.004 0.000 0.306 4 A C -1.343 176.119 177.584 -0.204 0.000 1.050 4 A CA -0.716 51.128 52.037 -0.323 0.000 0.724 4 A CB 1.510 20.123 19.000 -0.646 0.000 1.248 4 A HN 0.483 nan 8.150 nan 0.000 0.424 5 K N 2.218 122.600 120.400 -0.031 0.000 2.450 5 K HA 0.581 4.898 4.320 -0.004 0.000 0.257 5 K C -1.449 175.189 176.600 0.064 0.000 0.953 5 K CA -0.406 55.872 56.287 -0.016 0.000 0.844 5 K CB 1.504 33.986 32.500 -0.030 0.000 1.103 5 K HN 0.479 nan 8.250 nan 0.000 0.429 6 V N 6.767 126.654 119.914 -0.045 0.000 2.383 6 V HA 0.119 4.236 4.120 -0.004 0.000 0.275 6 V C 1.590 177.598 176.094 -0.143 0.000 1.036 6 V CA -0.650 61.544 62.300 -0.177 0.000 0.889 6 V CB 1.021 32.683 31.823 -0.268 0.000 0.985 6 V HN 0.787 nan 8.190 nan 0.000 0.459 7 I N 0.355 120.818 120.570 -0.178 0.000 2.500 7 I HA 0.083 4.251 4.170 -0.004 0.000 0.252 7 I C 0.810 176.887 176.117 -0.067 0.000 1.142 7 I CA 1.188 62.425 61.300 -0.105 0.000 1.451 7 I CB -0.177 37.760 38.000 -0.105 0.000 1.093 7 I HN 0.514 nan 8.210 nan 0.000 0.430 8 D N 2.136 122.482 120.400 -0.091 0.000 2.564 8 D HA 0.473 5.110 4.640 -0.004 0.000 0.226 8 D C 1.354 177.705 176.300 0.084 0.000 1.149 8 D CA 0.052 54.048 54.000 -0.007 0.000 0.994 8 D CB 1.258 42.049 40.800 -0.015 0.000 1.029 8 D HN 0.264 nan 8.370 nan 0.000 0.517 9 A N 2.146 125.034 122.820 0.113 0.000 1.978 9 A HA -0.148 4.170 4.320 -0.004 0.000 0.220 9 A C 2.131 179.890 177.584 0.292 0.000 1.170 9 A CA 1.313 53.485 52.037 0.224 0.000 0.636 9 A CB -0.188 18.974 19.000 0.271 0.000 0.810 9 A HN 0.428 nan 8.150 nan 0.000 0.448 10 V N 0.469 120.508 119.914 0.209 0.000 2.379 10 V HA -0.215 3.903 4.120 -0.004 0.000 0.245 10 V C 2.946 179.218 176.094 0.297 0.000 1.044 10 V CA 2.218 64.657 62.300 0.232 0.000 1.036 10 V CB -1.148 30.759 31.823 0.139 0.000 0.664 10 V HN 0.803 nan 8.190 nan 0.000 0.453 11 S N 0.667 116.494 115.700 0.212 0.000 2.348 11 S HA -0.276 4.191 4.470 -0.004 0.000 0.221 11 S C 2.046 176.828 174.600 0.304 0.000 1.033 11 S CA 1.809 60.132 58.200 0.205 0.000 1.010 11 S CB -0.846 62.445 63.200 0.153 0.000 0.891 11 S HN 0.502 nan 8.310 nan 0.000 0.442 12 F N 2.779 122.857 119.950 0.214 0.000 2.091 12 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 12 F C 2.800 178.723 175.800 0.206 0.000 1.103 12 F CA 1.832 59.969 58.000 0.229 0.000 1.228 12 F CB -1.012 38.127 39.000 0.231 0.000 0.984 12 F HN 0.388 nan 8.300 nan 0.000 0.477 13 S N -0.847 115.036 115.700 0.304 0.000 2.407 13 S HA -0.301 4.167 4.470 -0.004 0.000 0.235 13 S C 1.969 176.557 174.600 -0.021 0.000 1.036 13 S CA 1.824 60.114 58.200 0.150 0.000 1.013 13 S CB -0.842 62.486 63.200 0.213 0.000 0.820 13 S HN 0.564 nan 8.310 nan 0.000 0.476 14 Y N 0.771 121.059 120.300 -0.020 0.000 2.397 14 Y HA 0.305 4.852 4.550 -0.004 0.000 0.292 14 Y C 2.060 177.916 175.900 -0.073 0.000 1.115 14 Y CA 0.468 58.543 58.100 -0.041 0.000 1.208 14 Y CB -0.227 38.218 38.460 -0.024 0.000 1.046 14 Y HN 0.249 nan 8.280 nan 0.000 0.552 15 I N -0.881 119.700 120.570 0.019 0.000 2.127 15 I HA -0.317 3.851 4.170 -0.004 0.000 0.241 15 I C 1.778 177.863 176.117 -0.053 0.000 1.075 15 I CA 1.281 62.561 61.300 -0.033 0.000 1.334 15 I CB -0.416 37.513 38.000 -0.119 0.000 1.040 15 I HN 0.122 nan 8.210 nan 0.000 0.405 16 L N 0.104 121.204 121.223 -0.205 0.000 2.376 16 L HA -0.086 4.252 4.340 -0.004 0.000 0.219 16 L C 2.406 179.261 176.870 -0.026 0.000 1.133 16 L CA 1.441 56.220 54.840 -0.103 0.000 0.816 16 L CB -0.705 41.248 42.059 -0.177 0.000 0.933 16 L HN 0.087 nan 8.230 nan 0.000 0.449 17 R N -1.552 118.897 120.500 -0.085 0.000 2.161 17 R HA -0.051 4.287 4.340 -0.004 0.000 0.213 17 R C 1.952 178.214 176.300 -0.063 0.000 1.055 17 R CA 1.254 57.288 56.100 -0.110 0.000 0.996 17 R CB 0.035 30.178 30.300 -0.261 0.000 0.901 17 R HN 0.289 nan 8.270 nan 0.000 0.456 18 T N -0.260 114.295 114.554 0.002 0.000 2.904 18 T HA -0.060 4.288 4.350 -0.004 0.000 0.267 18 T C 1.766 176.612 174.700 0.245 0.000 1.059 18 T CA 1.106 63.244 62.100 0.063 0.000 1.137 18 T CB -0.024 68.891 68.868 0.079 0.000 0.879 18 T HN -0.016 nan 8.240 nan 0.000 0.467 19 V N 1.789 121.869 119.914 0.277 0.000 2.307 19 V HA -0.069 4.049 4.120 -0.004 0.000 0.245 19 V C 2.950 179.159 176.094 0.191 0.000 1.045 19 V CA 1.916 64.407 62.300 0.318 0.000 1.024 19 V CB -1.440 30.501 31.823 0.196 0.000 0.651 19 V HN 0.578 nan 8.190 nan 0.000 0.449 20 G N -0.470 108.375 108.800 0.075 0.000 2.479 20 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.220 20 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.220 20 G C 1.199 176.064 174.900 -0.057 0.000 1.115 20 G CA 0.951 46.055 45.100 0.007 0.000 0.757 20 G HN 0.490 nan 8.290 nan 0.000 0.560 21 D N -0.208 120.103 120.400 -0.149 0.000 2.219 21 D HA -0.007 4.631 4.640 -0.004 0.000 0.205 21 D C 1.845 177.875 176.300 -0.450 0.000 0.970 21 D CA 0.687 54.461 54.000 -0.376 0.000 0.851 21 D CB -0.048 40.375 40.800 -0.628 0.000 0.943 21 D HN 0.476 nan 8.370 nan 0.000 0.488 22 F N -0.262 119.747 119.950 0.098 0.000 2.480 22 F HA 0.227 4.752 4.527 -0.004 0.000 0.280 22 F C 1.025 176.848 175.800 0.037 0.000 1.002 22 F CA -0.175 57.889 58.000 0.106 0.000 1.325 22 F CB 0.116 39.211 39.000 0.157 0.000 1.134 22 F HN -0.294 nan 8.300 nan 0.000 0.646 23 L N 0.862 122.202 121.223 0.195 0.000 2.307 23 L HA 0.317 4.655 4.340 -0.004 0.000 0.282 23 L C 1.289 178.143 176.870 -0.027 0.000 1.051 23 L CA -0.383 54.482 54.840 0.042 0.000 0.804 23 L CB 1.558 43.604 42.059 -0.021 0.000 1.197 23 L HN 0.124 nan 8.230 nan 0.000 0.431 24 S N 1.130 116.795 115.700 -0.059 0.000 2.406 24 S HA 0.093 4.561 4.470 -0.004 0.000 0.224 24 S C 0.424 174.931 174.600 -0.156 0.000 1.030 24 S CA 0.073 58.226 58.200 -0.079 0.000 0.958 24 S CB 0.061 63.227 63.200 -0.057 0.000 0.811 24 S HN 0.738 nan 8.310 nan 0.000 0.489 25 E N -0.052 120.018 120.200 -0.217 0.000 2.331 25 E HA 0.776 5.123 4.350 -0.004 0.000 0.275 25 E C -0.932 175.401 176.600 -0.445 0.000 0.895 25 E CA -0.667 55.518 56.400 -0.358 0.000 0.753 25 E CB 2.348 31.907 29.700 -0.235 0.000 1.216 25 E HN 0.396 nan 8.360 nan 0.000 0.434 26 A N 2.446 124.798 122.820 -0.780 0.000 2.535 26 A HA 0.732 5.050 4.320 -0.004 0.000 0.296 26 A C -1.485 175.784 177.584 -0.525 0.000 1.248 26 A CA -0.890 50.783 52.037 -0.607 0.000 0.686 26 A CB 1.455 20.130 19.000 -0.542 0.000 1.315 26 A HN 0.633 nan 8.150 nan 0.000 0.460 27 N N -0.530 118.066 118.700 -0.175 0.000 2.410 27 N HA 0.513 5.250 4.740 -0.004 0.000 0.287 27 N C -1.599 174.019 175.510 0.180 0.000 1.044 27 N CA -0.232 52.856 53.050 0.063 0.000 0.881 27 N CB 1.425 39.951 38.487 0.065 0.000 1.405 27 N HN 0.465 nan 8.380 nan 0.000 0.490 28 F N 2.242 122.450 119.950 0.430 0.000 2.557 28 F HA 0.149 4.674 4.527 -0.004 0.000 0.384 28 F C 0.514 176.421 175.800 0.177 0.000 1.057 28 F CA -0.279 57.867 58.000 0.243 0.000 1.169 28 F CB 0.131 39.199 39.000 0.113 0.000 1.070 28 F HN 0.305 nan 8.300 nan 0.000 0.554 29 I N 5.202 125.979 120.570 0.345 0.000 2.276 29 I HA 0.131 4.299 4.170 -0.004 0.000 0.290 29 I C -0.613 175.653 176.117 0.248 0.000 1.109 29 I CA -0.298 61.150 61.300 0.247 0.000 1.229 29 I CB 0.387 38.509 38.000 0.205 0.000 1.452 29 I HN 0.203 nan 8.210 nan 0.000 0.497 30 V N 5.311 125.353 119.914 0.214 0.000 2.368 30 V HA 0.331 4.448 4.120 -0.004 0.000 0.266 30 V C 0.626 176.835 176.094 0.192 0.000 1.045 30 V CA -0.241 62.182 62.300 0.206 0.000 0.899 30 V CB 0.753 32.645 31.823 0.114 0.000 1.006 30 V HN 0.796 nan 8.190 nan 0.000 0.470 31 T N 1.312 116.021 114.554 0.258 0.000 2.930 31 T HA 0.391 4.739 4.350 -0.004 0.000 0.290 31 T C 1.012 175.896 174.700 0.307 0.000 1.052 31 T CA -0.694 61.541 62.100 0.224 0.000 1.017 31 T CB 1.808 70.796 68.868 0.200 0.000 1.137 31 T HN 0.496 nan 8.240 nan 0.000 0.511 32 K N 0.459 120.994 120.400 0.225 0.000 2.097 32 K HA -0.220 4.097 4.320 -0.004 0.000 0.214 32 K C 1.684 178.469 176.600 0.309 0.000 1.052 32 K CA 2.477 58.909 56.287 0.242 0.000 0.932 32 K CB -0.120 32.467 32.500 0.145 0.000 0.716 32 K HN 0.801 nan 8.250 nan 0.000 0.455 33 E N -0.393 119.957 120.200 0.251 0.000 2.489 33 E HA 0.123 4.470 4.350 -0.004 0.000 0.193 33 E C 0.830 177.518 176.600 0.148 0.000 1.057 33 E CA 0.672 57.208 56.400 0.227 0.000 0.866 33 E CB 0.682 30.537 29.700 0.257 0.000 0.916 33 E HN 0.435 nan 8.360 nan 0.000 0.500 34 G N 0.740 109.571 108.800 0.052 0.000 2.369 34 G HA2 0.128 4.085 3.960 -0.004 0.000 0.295 34 G HA3 0.128 4.085 3.960 -0.004 0.000 0.295 34 G C -1.496 173.366 174.900 -0.064 0.000 1.298 34 G CA -0.832 44.044 45.100 -0.373 0.000 0.940 34 G HN 0.070 nan 8.290 nan 0.000 0.536 35 I N 0.734 121.213 120.570 -0.153 0.000 2.312 35 I HA 0.509 4.677 4.170 -0.004 0.000 0.290 35 I C 0.459 176.658 176.117 0.136 0.000 1.008 35 I CA -0.624 60.737 61.300 0.102 0.000 1.226 35 I CB 1.605 39.687 38.000 0.135 0.000 1.371 35 I HN 0.510 nan 8.210 nan 0.000 0.468 36 R N 6.050 126.736 120.500 0.309 0.000 2.338 36 R HA 0.620 4.958 4.340 -0.004 0.000 0.317 36 R C -1.727 174.756 176.300 0.305 0.000 0.968 36 R CA -0.371 55.949 56.100 0.367 0.000 0.849 36 R CB 1.363 31.903 30.300 0.401 0.000 1.128 36 R HN 0.423 nan 8.270 nan 0.000 0.448 37 V N 4.699 124.773 119.914 0.266 0.000 2.409 37 V HA 0.554 4.671 4.120 -0.004 0.000 0.291 37 V C -0.744 175.447 176.094 0.161 0.000 1.020 37 V CA -0.468 61.958 62.300 0.210 0.000 0.848 37 V CB 1.542 33.493 31.823 0.214 0.000 0.990 37 V HN 1.021 nan 8.190 nan 0.000 0.430 38 S N 2.773 118.550 115.700 0.129 0.000 2.569 38 S HA 1.021 5.489 4.470 -0.004 0.000 0.280 38 S C -0.299 174.296 174.600 -0.007 0.000 1.111 38 S CA -0.350 57.933 58.200 0.139 0.000 0.887 38 S CB 2.404 65.752 63.200 0.247 0.000 1.095 38 S HN 1.449 nan 8.310 nan 0.000 0.476 39 G N -0.021 108.689 108.800 -0.150 0.000 2.387 39 G HA2 0.493 4.451 3.960 -0.004 0.000 0.294 39 G HA3 0.493 4.451 3.960 -0.004 0.000 0.294 39 G C -2.133 172.427 174.900 -0.568 0.000 1.509 39 G CA -0.727 44.180 45.100 -0.322 0.000 0.806 39 G HN 1.032 nan 8.290 nan 0.000 0.546 40 I N 1.013 121.281 120.570 -0.503 0.000 2.509 40 I HA 0.424 4.592 4.170 -0.004 0.000 0.293 40 I C -0.157 175.851 176.117 -0.181 0.000 1.020 40 I CA -1.044 59.992 61.300 -0.440 0.000 1.088 40 I CB 1.647 39.348 38.000 -0.498 0.000 1.267 40 I HN 0.735 nan 8.210 nan 0.000 0.430 41 D N 7.373 127.721 120.400 -0.086 0.000 2.360 41 D HA 0.123 4.761 4.640 -0.004 0.000 0.242 41 D C -2.135 174.181 176.300 0.026 0.000 1.184 41 D CA -1.239 52.791 54.000 0.050 0.000 0.930 41 D CB 1.196 42.113 40.800 0.195 0.000 1.161 41 D HN 0.278 nan 8.370 nan 0.000 0.447 42 P HA -0.149 nan 4.420 nan 0.000 0.216 42 P C 1.459 178.790 177.300 0.053 0.000 1.150 42 P CA 1.880 65.006 63.100 0.043 0.000 0.837 42 P CB -0.060 31.673 31.700 0.056 0.000 0.786 43 S N -1.384 114.373 115.700 0.095 0.000 2.561 43 S HA -0.038 4.430 4.470 -0.004 0.000 0.225 43 S C 0.849 175.471 174.600 0.037 0.000 0.977 43 S CA 0.020 58.280 58.200 0.100 0.000 0.926 43 S CB -0.783 62.547 63.200 0.216 0.000 0.769 43 S HN -0.049 nan 8.310 nan 0.000 0.533 44 R N -0.613 119.885 120.500 -0.003 0.000 3.641 44 R HA -0.114 4.223 4.340 -0.004 0.000 0.286 44 R C 0.447 176.718 176.300 -0.049 0.000 1.153 44 R CA 0.867 56.948 56.100 -0.032 0.000 0.775 44 R CB -2.883 27.410 30.300 -0.012 0.000 1.215 44 R HN 0.529 nan 8.270 nan 0.000 0.474 45 V N -0.926 118.909 119.914 -0.130 0.000 3.085 45 V HA 0.080 4.197 4.120 -0.004 0.000 0.245 45 V C 1.016 176.967 176.094 -0.239 0.000 1.114 45 V CA 0.954 63.121 62.300 -0.222 0.000 1.108 45 V CB 0.790 32.324 31.823 -0.480 0.000 0.798 45 V HN 0.064 nan 8.190 nan 0.000 0.471 46 V N 0.630 120.378 119.914 -0.277 0.000 2.435 46 V HA 0.428 4.545 4.120 -0.004 0.000 0.290 46 V C -0.877 175.164 176.094 -0.087 0.000 1.030 46 V CA -0.483 61.683 62.300 -0.222 0.000 0.881 46 V CB 1.725 33.271 31.823 -0.461 0.000 0.983 46 V HN 0.301 nan 8.190 nan 0.000 0.445 47 F N 6.551 126.450 119.950 -0.085 0.000 2.426 47 F HA 0.724 5.249 4.527 -0.004 0.000 0.348 47 F C -0.347 175.438 175.800 -0.025 0.000 1.124 47 F CA -1.026 56.944 58.000 -0.051 0.000 1.008 47 F CB 1.371 40.337 39.000 -0.056 0.000 1.139 47 F HN 0.488 nan 8.300 nan 0.000 0.452 48 L N 3.148 124.489 121.223 0.197 0.000 2.331 48 L HA 0.737 5.075 4.340 -0.004 0.000 0.275 48 L C -1.480 175.487 176.870 0.162 0.000 1.022 48 L CA -0.624 54.175 54.840 -0.068 0.000 0.812 48 L CB 1.766 43.580 42.059 -0.409 0.000 1.257 48 L HN 0.509 nan 8.230 nan 0.000 0.435 49 D N 2.149 122.572 120.400 0.037 0.000 2.375 49 D HA 0.529 5.167 4.640 -0.004 0.000 0.241 49 D C -1.499 174.916 176.300 0.192 0.000 1.361 49 D CA -0.024 54.103 54.000 0.211 0.000 0.995 49 D CB 0.971 41.961 40.800 0.316 0.000 1.312 49 D HN 0.543 nan 8.370 nan 0.000 0.576 50 I N 3.553 124.201 120.570 0.130 0.000 2.359 50 I HA 0.464 4.632 4.170 -0.004 0.000 0.294 50 I C -0.858 175.306 176.117 0.078 0.000 0.987 50 I CA -0.712 60.644 61.300 0.094 0.000 1.225 50 I CB 1.224 39.254 38.000 0.050 0.000 1.366 50 I HN 0.312 nan 8.210 nan 0.000 0.466 51 F N 7.454 127.153 119.950 -0.420 0.000 2.499 51 F HA 0.603 5.128 4.527 -0.004 0.000 0.333 51 F C -1.326 174.202 175.800 -0.453 0.000 1.138 51 F CA -0.808 56.873 58.000 -0.532 0.000 0.945 51 F CB 1.010 39.383 39.000 -1.047 0.000 1.181 51 F HN 0.151 nan 8.300 nan 0.000 0.435 52 L N 8.735 129.462 121.223 -0.827 0.000 2.301 52 L HA 0.468 4.805 4.340 -0.004 0.000 0.278 52 L C -2.377 173.944 176.870 -0.915 0.000 1.022 52 L CA -1.903 52.437 54.840 -0.833 0.000 0.854 52 L CB 1.002 42.745 42.059 -0.528 0.000 1.226 52 L HN 0.428 nan 8.230 nan 0.000 0.429 53 P HA 0.059 nan 4.420 nan 0.000 0.273 53 P C 0.850 177.912 177.300 -0.397 0.000 1.250 53 P CA -0.288 62.398 63.100 -0.690 0.000 0.793 53 P CB 0.929 32.458 31.700 -0.285 0.000 1.011 54 S N 0.662 116.136 115.700 -0.377 0.000 2.378 54 S HA -0.226 4.242 4.470 -0.004 0.000 0.229 54 S C 1.921 176.476 174.600 -0.075 0.000 1.052 54 S CA 2.437 60.433 58.200 -0.340 0.000 1.084 54 S CB -1.140 62.039 63.200 -0.035 0.000 0.950 54 S HN 0.430 nan 8.310 nan 0.000 0.440 55 S N -0.420 115.257 115.700 -0.038 0.000 2.474 55 S HA -0.022 4.445 4.470 -0.004 0.000 0.235 55 S C 1.361 175.934 174.600 -0.045 0.000 0.997 55 S CA 0.946 59.141 58.200 -0.008 0.000 0.949 55 S CB -0.505 62.698 63.200 0.005 0.000 0.766 55 S HN 0.755 nan 8.310 nan 0.000 0.517 56 Y N 1.380 121.525 120.300 -0.258 0.000 2.293 56 Y HA 0.090 4.637 4.550 -0.004 0.000 0.291 56 Y C -0.070 175.531 175.900 -0.498 0.000 1.137 56 Y CA 0.662 58.508 58.100 -0.422 0.000 1.202 56 Y CB -0.066 38.008 38.460 -0.643 0.000 0.990 56 Y HN 0.090 nan 8.280 nan 0.000 0.537 57 F N 1.833 121.685 119.950 -0.163 0.000 2.410 57 F HA 0.258 4.782 4.527 -0.003 0.000 0.349 57 F C 0.314 176.054 175.800 -0.100 0.000 1.117 57 F CA -1.019 56.876 58.000 -0.176 0.000 1.104 57 F CB 0.725 39.704 39.000 -0.034 0.000 1.122 57 F HN -0.118 nan 8.300 nan 0.000 0.483 58 E N 2.584 122.802 120.200 0.031 0.000 2.104 58 E HA 0.395 4.743 4.350 -0.004 0.000 0.278 58 E C 0.266 176.904 176.600 0.063 0.000 1.127 58 E CA -0.076 56.336 56.400 0.021 0.000 0.897 58 E CB 0.257 29.936 29.700 -0.034 0.000 1.043 58 E HN 0.937 nan 8.360 nan 0.000 0.410 59 G N 4.797 113.647 108.800 0.084 0.000 2.788 59 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.249 59 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.249 59 G C -0.917 174.051 174.900 0.113 0.000 1.008 59 G CA -0.200 44.940 45.100 0.066 0.000 1.220 59 G HN 0.456 nan 8.290 nan 0.000 0.506 60 F N 2.348 122.279 119.950 -0.032 0.000 2.403 60 F HA 0.672 5.197 4.527 -0.002 0.000 0.355 60 F C 0.058 175.805 175.800 -0.089 0.000 1.119 60 F CA -1.034 56.913 58.000 -0.089 0.000 1.007 60 F CB 1.332 40.316 39.000 -0.026 0.000 1.194 60 F HN 0.356 nan 8.300 nan 0.000 0.443 61 E N 5.093 124.901 120.200 -0.652 0.000 2.222 61 E HA 0.543 4.891 4.350 -0.004 0.000 0.267 61 E C -1.214 174.966 176.600 -0.701 0.000 0.884 61 E CA -1.199 54.887 56.400 -0.523 0.000 0.764 61 E CB 2.628 32.160 29.700 -0.281 0.000 1.169 61 E HN 0.456 nan 8.360 nan 0.000 0.413 62 V N 0.219 119.834 119.914 -0.498 0.000 2.532 62 V HA 0.275 4.393 4.120 -0.004 0.000 0.295 62 V C 0.959 176.931 176.094 -0.204 0.000 1.041 62 V CA -0.463 61.622 62.300 -0.358 0.000 0.926 62 V CB 1.488 33.180 31.823 -0.219 0.000 0.992 62 V HN 0.827 nan 8.190 nan 0.000 0.457 63 S N 2.012 117.615 115.700 -0.162 0.000 2.478 63 S HA 0.143 4.611 4.470 -0.004 0.000 0.222 63 S C 0.500 175.060 174.600 -0.065 0.000 1.008 63 S CA 0.326 58.464 58.200 -0.105 0.000 0.928 63 S CB -0.338 62.806 63.200 -0.094 0.000 0.781 63 S HN 1.065 nan 8.310 nan 0.000 0.518 64 Q N -0.500 119.268 119.800 -0.055 0.000 2.648 64 Q HA 0.507 4.845 4.340 -0.004 0.000 0.300 64 Q C -0.479 175.516 176.000 -0.009 0.000 0.954 64 Q CA -0.975 54.813 55.803 -0.024 0.000 0.757 64 Q CB 0.528 29.259 28.738 -0.012 0.000 1.482 64 Q HN -0.030 nan 8.270 nan 0.000 0.437 65 E N 0.413 120.618 120.200 0.008 0.000 2.085 65 E HA -0.111 4.236 4.350 -0.004 0.000 0.194 65 E C -0.198 176.428 176.600 0.044 0.000 0.994 65 E CA 1.367 57.782 56.400 0.026 0.000 0.801 65 E CB 0.240 29.956 29.700 0.026 0.000 0.743 65 E HN 0.339 nan 8.360 nan 0.000 0.453 66 K N 0.666 121.091 120.400 0.043 0.000 2.687 66 K HA 0.159 4.476 4.320 -0.004 0.000 0.249 66 K C -1.772 174.862 176.600 0.057 0.000 0.994 66 K CA -0.186 56.138 56.287 0.062 0.000 0.913 66 K CB 1.382 33.922 32.500 0.066 0.000 1.202 66 K HN -0.124 nan 8.250 nan 0.000 0.460 67 E N 5.011 125.249 120.200 0.064 0.000 2.156 67 E HA 0.296 4.644 4.350 -0.004 0.000 0.279 67 E C -0.929 175.734 176.600 0.104 0.000 0.965 67 E CA -0.654 55.784 56.400 0.063 0.000 0.789 67 E CB 0.934 30.654 29.700 0.033 0.000 1.098 67 E HN 0.504 nan 8.360 nan 0.000 0.397 68 I N 6.423 127.055 120.570 0.102 0.000 2.328 68 I HA 0.262 4.430 4.170 -0.004 0.000 0.287 68 I C -0.457 175.749 176.117 0.149 0.000 1.012 68 I CA -0.452 60.925 61.300 0.129 0.000 1.195 68 I CB 0.951 39.009 38.000 0.096 0.000 1.350 68 I HN 0.458 nan 8.210 nan 0.000 0.464 69 I N 6.229 126.936 120.570 0.228 0.000 2.337 69 I HA 0.321 4.488 4.170 -0.004 0.000 0.285 69 I C 0.919 177.240 176.117 0.340 0.000 1.041 69 I CA -0.330 61.136 61.300 0.277 0.000 1.199 69 I CB 1.101 39.313 38.000 0.354 0.000 1.370 69 I HN 0.571 nan 8.210 nan 0.000 0.470 70 G N 6.453 115.392 108.800 0.231 0.000 2.432 70 G HA2 0.523 4.480 3.960 -0.004 0.000 0.257 70 G HA3 0.523 4.480 3.960 -0.004 0.000 0.257 70 G C -0.813 174.259 174.900 0.286 0.000 1.238 70 G CA -0.089 45.114 45.100 0.172 0.000 0.838 70 G HN 0.618 nan 8.290 nan 0.000 0.547 71 F N -0.457 119.472 119.950 -0.035 0.000 2.672 71 F HA 0.573 5.097 4.527 -0.004 0.000 0.311 71 F C -0.646 175.131 175.800 -0.038 0.000 1.113 71 F CA -1.567 56.424 58.000 -0.015 0.000 0.996 71 F CB 1.600 40.608 39.000 0.012 0.000 1.286 71 F HN 0.463 nan 8.300 nan 0.000 0.441 72 K N 3.244 123.656 120.400 0.021 0.000 2.339 72 K HA 0.371 4.689 4.320 -0.004 0.000 0.286 72 K C 0.266 176.889 176.600 0.039 0.000 1.050 72 K CA -0.438 55.816 56.287 -0.055 0.000 0.956 72 K CB 1.137 33.645 32.500 0.012 0.000 0.990 72 K HN 0.980 nan 8.250 nan 0.000 0.475 73 L N 3.691 124.867 121.223 -0.079 0.000 2.201 73 L HA -0.131 4.206 4.340 -0.004 0.000 0.212 73 L C 2.260 179.177 176.870 0.078 0.000 1.105 73 L CA 1.230 56.104 54.840 0.056 0.000 0.775 73 L CB -0.199 41.840 42.059 -0.033 0.000 0.913 73 L HN 0.822 nan 8.230 nan 0.000 0.440 74 E N 0.086 120.307 120.200 0.034 0.000 2.017 74 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 74 E C 1.607 178.243 176.600 0.059 0.000 0.997 74 E CA 1.614 58.032 56.400 0.030 0.000 0.804 74 E CB 0.112 29.819 29.700 0.012 0.000 0.757 74 E HN 0.440 nan 8.360 nan 0.000 0.448 75 D N 0.090 120.539 120.400 0.082 0.000 2.123 75 D HA -0.154 4.484 4.640 -0.004 0.000 0.196 75 D C 2.018 178.392 176.300 0.123 0.000 0.992 75 D CA 0.811 54.872 54.000 0.101 0.000 0.833 75 D CB -0.331 40.537 40.800 0.115 0.000 0.954 75 D HN 0.090 nan 8.370 nan 0.000 0.455 76 V N 1.323 121.348 119.914 0.186 0.000 2.453 76 V HA -0.157 3.961 4.120 -0.004 0.000 0.247 76 V C 1.904 178.071 176.094 0.123 0.000 1.048 76 V CA 1.276 63.688 62.300 0.186 0.000 1.049 76 V CB -0.287 31.709 31.823 0.288 0.000 0.672 76 V HN 0.148 nan 8.190 nan 0.000 0.457 77 N N 0.018 118.780 118.700 0.103 0.000 2.331 77 N HA -0.120 4.618 4.740 -0.004 0.000 0.180 77 N C 1.467 176.978 175.510 0.001 0.000 1.019 77 N CA 1.085 54.157 53.050 0.037 0.000 0.881 77 N CB -0.300 38.191 38.487 0.006 0.000 0.972 77 N HN 0.444 nan 8.380 nan 0.000 0.435 78 D N 0.828 121.235 120.400 0.012 0.000 2.117 78 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 78 D C 1.979 178.248 176.300 -0.052 0.000 0.987 78 D CA 0.686 54.681 54.000 -0.008 0.000 0.829 78 D CB -0.105 40.708 40.800 0.021 0.000 0.961 78 D HN 0.448 nan 8.370 nan 0.000 0.460 79 I N -1.742 118.786 120.570 -0.069 0.000 2.617 79 I HA -0.034 4.133 4.170 -0.004 0.000 0.256 79 I C 1.904 177.961 176.117 -0.099 0.000 1.167 79 I CA 0.932 62.079 61.300 -0.255 0.000 1.469 79 I CB -0.312 37.484 38.000 -0.340 0.000 1.098 79 I HN -0.123 nan 8.210 nan 0.000 0.436 80 L N 0.498 121.747 121.223 0.043 0.000 2.217 80 L HA 0.014 4.352 4.340 -0.004 0.000 0.211 80 L C 2.312 179.178 176.870 -0.005 0.000 1.107 80 L CA 0.926 55.859 54.840 0.157 0.000 0.783 80 L CB -0.502 41.640 42.059 0.139 0.000 0.919 80 L HN 0.188 nan 8.230 nan 0.000 0.442 81 K N -0.131 120.225 120.400 -0.075 0.000 2.442 81 K HA -0.074 4.244 4.320 -0.004 0.000 0.198 81 K C 1.327 177.828 176.600 -0.165 0.000 1.044 81 K CA 0.511 56.731 56.287 -0.111 0.000 0.948 81 K CB 0.101 32.547 32.500 -0.089 0.000 0.762 81 K HN 0.172 nan 8.250 nan 0.000 0.472 82 R N 0.631 120.972 120.500 -0.265 0.000 2.334 82 R HA 0.107 4.445 4.340 -0.004 0.000 0.220 82 R C 0.084 175.922 176.300 -0.770 0.000 0.917 82 R CA 0.015 55.871 56.100 -0.406 0.000 1.073 82 R CB -0.364 29.690 30.300 -0.410 0.000 1.056 82 R HN -0.063 nan 8.270 nan 0.000 0.506 83 V N 2.203 121.698 119.914 -0.699 0.000 2.740 83 V HA 0.059 4.176 4.120 -0.004 0.000 0.303 83 V C 0.877 176.752 176.094 -0.364 0.000 1.054 83 V CA 0.150 62.041 62.300 -0.680 0.000 1.106 83 V CB 0.810 32.523 31.823 -0.184 0.000 0.957 83 V HN 0.074 nan 8.190 nan 0.000 0.486 84 L N 3.341 124.386 121.223 -0.297 0.000 2.330 84 L HA 0.452 4.789 4.340 -0.004 0.000 0.271 84 L C 1.417 178.250 176.870 -0.061 0.000 1.013 84 L CA -0.701 54.054 54.840 -0.142 0.000 0.816 84 L CB 1.308 43.289 42.059 -0.130 0.000 1.287 84 L HN 0.609 nan 8.230 nan 0.000 0.435 85 K N 0.521 120.905 120.400 -0.026 0.000 2.127 85 K HA -0.253 4.065 4.320 -0.004 0.000 0.212 85 K C 0.734 177.338 176.600 0.006 0.000 1.050 85 K CA 2.289 58.575 56.287 -0.001 0.000 0.929 85 K CB 0.175 32.676 32.500 0.002 0.000 0.715 85 K HN 0.641 nan 8.250 nan 0.000 0.457 86 D N 0.091 120.492 120.400 0.002 0.000 2.380 86 D HA -0.026 4.612 4.640 -0.004 0.000 0.212 86 D C -0.150 176.161 176.300 0.018 0.000 1.021 86 D CA 0.364 54.370 54.000 0.010 0.000 0.884 86 D CB -0.140 40.668 40.800 0.012 0.000 1.001 86 D HN 0.422 nan 8.370 nan 0.000 0.506 87 D N 0.461 120.871 120.400 0.017 0.000 2.363 87 D HA 0.121 4.758 4.640 -0.004 0.000 0.240 87 D C 0.410 176.761 176.300 0.084 0.000 1.236 87 D CA -0.176 53.851 54.000 0.045 0.000 0.927 87 D CB 0.190 41.014 40.800 0.040 0.000 1.150 87 D HN -0.051 nan 8.370 nan 0.000 0.458 88 T N -2.464 112.140 114.554 0.084 0.000 2.888 88 T HA 0.433 4.780 4.350 -0.004 0.000 0.284 88 T C -0.100 174.634 174.700 0.057 0.000 1.017 88 T CA -1.170 60.963 62.100 0.054 0.000 1.022 88 T CB 0.864 69.732 68.868 0.001 0.000 1.013 88 T HN 0.444 nan 8.240 nan 0.000 0.465 89 L N 3.733 124.948 121.223 -0.014 0.000 2.259 89 L HA 0.475 4.813 4.340 -0.004 0.000 0.288 89 L C -0.633 176.113 176.870 -0.206 0.000 1.051 89 L CA -1.023 53.716 54.840 -0.169 0.000 0.824 89 L CB 0.322 42.262 42.059 -0.197 0.000 1.206 89 L HN 0.744 nan 8.230 nan 0.000 0.429 90 I N 6.792 127.240 120.570 -0.203 0.000 2.243 90 I HA 0.115 4.282 4.170 -0.004 0.000 0.289 90 I C 0.261 176.243 176.117 -0.224 0.000 1.140 90 I CA -0.387 60.806 61.300 -0.179 0.000 1.289 90 I CB 0.132 38.058 38.000 -0.123 0.000 1.498 90 I HN 0.475 nan 8.210 nan 0.000 0.561 91 L N 3.357 124.411 121.223 -0.281 0.000 2.342 91 L HA 0.577 4.914 4.340 -0.004 0.000 0.285 91 L C 0.446 177.152 176.870 -0.273 0.000 1.095 91 L CA 0.011 54.675 54.840 -0.293 0.000 0.843 91 L CB 0.426 42.266 42.059 -0.366 0.000 1.201 91 L HN 0.503 nan 8.230 nan 0.000 0.445 92 S N 2.796 118.373 115.700 -0.204 0.000 2.739 92 S HA 0.960 5.427 4.470 -0.004 0.000 0.306 92 S C -0.162 174.355 174.600 -0.137 0.000 1.115 92 S CA -0.023 58.068 58.200 -0.182 0.000 0.985 92 S CB 1.955 65.066 63.200 -0.149 0.000 1.133 92 S HN 1.051 nan 8.310 nan 0.000 0.541 93 S N 0.304 115.934 115.700 -0.115 0.000 2.558 93 S HA 0.541 5.009 4.470 -0.004 0.000 0.277 93 S C -0.925 173.642 174.600 -0.055 0.000 1.143 93 S CA -0.933 57.225 58.200 -0.069 0.000 0.865 93 S CB 0.687 63.855 63.200 -0.053 0.000 1.102 93 S HN 1.017 nan 8.310 nan 0.000 0.454 94 N N 0.974 119.657 118.700 -0.029 0.000 2.786 94 N HA 0.447 5.184 4.740 -0.004 0.000 0.315 94 N C 0.303 175.813 175.510 -0.001 0.000 1.359 94 N CA -0.405 52.633 53.050 -0.020 0.000 0.846 94 N CB -0.438 38.039 38.487 -0.016 0.000 1.117 94 N HN 0.688 nan 8.380 nan 0.000 0.541 95 E N -1.431 118.773 120.200 0.006 0.000 2.474 95 E HA 0.304 4.651 4.350 -0.004 0.000 0.195 95 E C 0.325 176.941 176.600 0.027 0.000 1.039 95 E CA 0.060 56.472 56.400 0.020 0.000 0.881 95 E CB 0.081 29.790 29.700 0.016 0.000 0.970 95 E HN 0.419 nan 8.360 nan 0.000 0.486 96 S N -0.115 115.599 115.700 0.022 0.000 2.620 96 S HA 0.243 4.710 4.470 -0.004 0.000 0.234 96 S C 0.322 174.944 174.600 0.036 0.000 1.064 96 S CA 0.037 58.253 58.200 0.027 0.000 0.920 96 S CB 0.372 63.583 63.200 0.018 0.000 0.826 96 S HN -0.001 nan 8.310 nan 0.000 0.557 97 K N 1.188 121.606 120.400 0.031 0.000 2.471 97 K HA 0.464 4.781 4.320 -0.004 0.000 0.252 97 K C -1.698 174.921 176.600 0.032 0.000 0.938 97 K CA -0.528 55.781 56.287 0.038 0.000 0.796 97 K CB 2.275 34.792 32.500 0.028 0.000 1.161 97 K HN 0.011 nan 8.250 nan 0.000 0.425 98 L N 2.847 124.101 121.223 0.053 0.000 2.325 98 L HA 0.213 4.550 4.340 -0.004 0.000 0.284 98 L C -0.349 176.529 176.870 0.015 0.000 1.089 98 L CA 0.655 55.514 54.840 0.031 0.000 0.836 98 L CB 0.760 42.862 42.059 0.072 0.000 1.184 98 L HN 0.635 nan 8.230 nan 0.000 0.444 99 T N 6.361 120.900 114.554 -0.024 0.000 2.781 99 T HA 0.516 4.863 4.350 -0.004 0.000 0.305 99 T C -0.419 174.238 174.700 -0.071 0.000 1.001 99 T CA -0.531 61.555 62.100 -0.023 0.000 0.950 99 T CB -0.260 68.592 68.868 -0.027 0.000 0.955 99 T HN 0.439 nan 8.240 nan 0.000 0.471 100 L N 5.424 126.613 121.223 -0.056 0.000 2.264 100 L HA 0.441 4.779 4.340 -0.004 0.000 0.289 100 L C 0.628 177.369 176.870 -0.216 0.000 1.044 100 L CA -0.184 54.544 54.840 -0.186 0.000 0.807 100 L CB 1.605 43.528 42.059 -0.226 0.000 1.192 100 L HN 0.586 nan 8.230 nan 0.000 0.425 101 T N 3.500 117.880 114.554 -0.291 0.000 2.772 101 T HA 0.524 4.871 4.350 -0.004 0.000 0.288 101 T C -0.311 174.214 174.700 -0.290 0.000 0.994 101 T CA -0.300 61.681 62.100 -0.199 0.000 0.951 101 T CB 0.215 69.021 68.868 -0.103 0.000 0.933 101 T HN 0.054 nan 8.240 nan 0.000 0.447 102 F N 2.417 122.394 119.950 0.044 0.000 2.410 102 F HA 0.481 5.006 4.527 -0.004 0.000 0.348 102 F C 0.748 176.508 175.800 -0.068 0.000 1.106 102 F CA -0.615 57.373 58.000 -0.020 0.000 1.163 102 F CB 0.964 39.948 39.000 -0.027 0.000 1.129 102 F HN 0.417 nan 8.300 nan 0.000 0.516 103 D N 1.919 122.388 120.400 0.115 0.000 2.602 103 D HA 0.526 5.164 4.640 -0.004 0.000 0.245 103 D C -0.023 176.295 176.300 0.030 0.000 1.325 103 D CA -0.177 53.846 54.000 0.038 0.000 0.952 103 D CB 1.163 41.976 40.800 0.023 0.000 1.317 103 D HN 0.604 nan 8.370 nan 0.000 0.577 104 G N 2.962 111.767 108.800 0.008 0.000 3.410 104 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.127 104 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.127 104 G C 0.773 175.704 174.900 0.050 0.000 1.332 104 G CA -0.096 45.017 45.100 0.021 0.000 1.156 104 G HN 0.379 nan 8.290 nan 0.000 0.591 105 E N -0.380 119.853 120.200 0.056 0.000 2.072 105 E HA 0.151 4.499 4.350 -0.004 0.000 0.191 105 E C 0.500 177.311 176.600 0.350 0.000 0.985 105 E CA 1.332 57.846 56.400 0.190 0.000 0.801 105 E CB -0.021 29.839 29.700 0.266 0.000 0.750 105 E HN 0.467 nan 8.360 nan 0.000 0.452 106 F N -3.021 116.958 119.950 0.049 0.000 2.877 106 F HA 0.373 4.897 4.527 -0.005 0.000 0.319 106 F C -0.955 174.890 175.800 0.075 0.000 1.174 106 F CA -1.344 56.686 58.000 0.050 0.000 0.903 106 F CB 1.111 40.134 39.000 0.038 0.000 1.357 106 F HN -0.485 nan 8.300 nan 0.000 0.472 107 T N 1.847 116.513 114.554 0.187 0.000 2.780 107 T HA 0.533 4.880 4.350 -0.004 0.000 0.294 107 T C -0.541 174.205 174.700 0.075 0.000 0.949 107 T CA -0.515 61.636 62.100 0.085 0.000 1.074 107 T CB 0.417 69.343 68.868 0.096 0.000 0.910 107 T HN 0.511 nan 8.240 nan 0.000 0.501 108 R N 2.301 122.829 120.500 0.047 0.000 2.507 108 R HA 0.392 4.730 4.340 -0.004 0.000 0.298 108 R C -0.571 175.818 176.300 0.148 0.000 1.087 108 R CA -0.554 55.608 56.100 0.102 0.000 0.917 108 R CB 1.484 31.894 30.300 0.183 0.000 1.173 108 R HN 0.749 nan 8.270 nan 0.000 0.472 109 S N 2.338 118.035 115.700 -0.005 0.000 2.475 109 S HA 0.606 5.074 4.470 -0.004 0.000 0.298 109 S C -0.531 173.983 174.600 -0.142 0.000 1.119 109 S CA -0.606 57.590 58.200 -0.007 0.000 1.085 109 S CB 0.888 64.067 63.200 -0.036 0.000 1.028 109 S HN 0.338 nan 8.310 nan 0.000 0.489 110 F N 1.054 120.992 119.950 -0.019 0.000 2.427 110 F HA 0.433 4.957 4.527 -0.004 0.000 0.348 110 F C 0.522 176.320 175.800 -0.004 0.000 1.125 110 F CA -0.681 57.329 58.000 0.017 0.000 0.989 110 F CB 1.726 40.759 39.000 0.054 0.000 1.165 110 F HN 0.687 nan 8.300 nan 0.000 0.442 111 E N 3.732 123.999 120.200 0.113 0.000 2.200 111 E HA 0.397 4.745 4.350 -0.004 0.000 0.283 111 E C -1.297 175.369 176.600 0.109 0.000 1.015 111 E CA -0.415 56.031 56.400 0.077 0.000 0.819 111 E CB 0.928 30.646 29.700 0.031 0.000 1.081 111 E HN 0.355 nan 8.360 nan 0.000 0.397 112 L N 7.161 128.444 121.223 0.101 0.000 2.427 112 L HA 0.424 4.761 4.340 -0.004 0.000 0.264 112 L C -2.605 174.326 176.870 0.101 0.000 0.989 112 L CA -2.256 52.653 54.840 0.115 0.000 0.865 112 L CB 1.432 43.574 42.059 0.139 0.000 1.209 112 L HN 0.443 nan 8.230 nan 0.000 0.430 113 P HA 0.090 nan 4.420 nan 0.000 0.265 113 P C -0.207 177.150 177.300 0.096 0.000 1.193 113 P CA -0.192 62.954 63.100 0.077 0.000 0.765 113 P CB 0.638 32.375 31.700 0.063 0.000 0.823 114 L N 3.822 125.100 121.223 0.092 0.000 2.472 114 L HA 0.281 4.619 4.340 -0.004 0.000 0.260 114 L C 0.726 177.646 176.870 0.084 0.000 1.209 114 L CA 0.382 55.288 54.840 0.109 0.000 0.817 114 L CB -0.189 41.928 42.059 0.098 0.000 1.106 114 L HN 0.337 nan 8.230 nan 0.000 0.479 115 I N -2.121 118.498 120.570 0.082 0.000 2.769 115 I HA 0.382 4.549 4.170 -0.004 0.000 0.298 115 I C -0.697 175.440 176.117 0.033 0.000 1.128 115 I CA -1.099 60.229 61.300 0.047 0.000 1.031 115 I CB 1.731 39.750 38.000 0.031 0.000 1.235 115 I HN 0.339 nan 8.210 nan 0.000 0.423 116 Q N 3.441 123.253 119.800 0.020 0.000 2.257 116 Q HA 0.236 4.574 4.340 -0.004 0.000 0.273 116 Q C -0.807 175.189 176.000 -0.008 0.000 1.153 116 Q CA 0.121 55.930 55.803 0.010 0.000 0.922 116 Q CB 1.142 29.885 28.738 0.008 0.000 1.242 116 Q HN 0.515 nan 8.270 nan 0.000 0.409 117 V N 4.334 124.239 119.914 -0.015 0.000 2.513 117 V HA 0.089 4.206 4.120 -0.004 0.000 0.299 117 V C 0.389 176.460 176.094 -0.038 0.000 1.035 117 V CA -0.956 61.316 62.300 -0.047 0.000 0.889 117 V CB 1.820 33.590 31.823 -0.089 0.000 0.988 117 V HN 0.693 nan 8.190 nan 0.000 0.440 118 E N 3.118 123.290 120.200 -0.047 0.000 2.529 118 E HA -0.047 4.300 4.350 -0.004 0.000 0.259 118 E C -0.307 176.269 176.600 -0.040 0.000 0.966 118 E CA 0.279 56.656 56.400 -0.040 0.000 0.937 118 E CB 0.558 30.230 29.700 -0.047 0.000 0.923 118 E HN 0.472 nan 8.360 nan 0.000 0.468 119 S N 3.746 119.433 115.700 -0.022 0.000 2.494 119 S HA 0.104 4.572 4.470 -0.004 0.000 0.312 119 S C 0.079 174.668 174.600 -0.018 0.000 1.121 119 S CA -0.205 57.988 58.200 -0.011 0.000 1.068 119 S CB -0.018 63.186 63.200 0.007 0.000 1.141 119 S HN 0.639 nan 8.310 nan 0.000 0.527 120 T N 1.927 116.459 114.554 -0.036 0.000 2.814 120 T HA 0.297 4.644 4.350 -0.004 0.000 0.297 120 T C -0.025 174.679 174.700 0.007 0.000 0.956 120 T CA -1.009 61.061 62.100 -0.051 0.000 1.123 120 T CB 0.320 69.107 68.868 -0.134 0.000 0.902 120 T HN 0.552 nan 8.240 nan 0.000 0.528 121 Q N 3.464 123.285 119.800 0.035 0.000 2.296 121 Q HA 0.495 4.832 4.340 -0.004 0.000 0.263 121 Q C -2.585 173.518 176.000 0.170 0.000 1.026 121 Q CA -1.568 54.281 55.803 0.077 0.000 0.912 121 Q CB -0.229 28.541 28.738 0.053 0.000 1.198 121 Q HN 0.409 nan 8.270 nan 0.000 0.407 122 P HA 0.095 nan 4.420 nan 0.000 0.271 122 P C -2.391 174.961 177.300 0.087 0.000 1.233 122 P CA -1.316 61.919 63.100 0.225 0.000 0.789 122 P CB -0.202 31.580 31.700 0.137 0.000 0.951 123 P HA 0.041 nan 4.420 nan 0.000 0.252 123 P C 0.250 177.418 177.300 -0.220 0.000 1.727 123 P CA 0.148 63.004 63.100 -0.408 0.000 1.134 123 P CB -0.499 30.670 31.700 -0.885 0.000 1.876 124 S N 1.316 116.938 115.700 -0.130 0.000 2.701 124 S HA 0.128 4.595 4.470 -0.004 0.000 0.220 124 S C 0.648 175.176 174.600 -0.120 0.000 0.954 124 S CA -0.353 57.788 58.200 -0.098 0.000 0.936 124 S CB -0.884 62.284 63.200 -0.054 0.000 0.777 124 S HN 0.252 nan 8.310 nan 0.000 0.518 125 V N 0.987 120.795 119.914 -0.176 0.000 2.495 125 V HA 0.622 4.739 4.120 -0.004 0.000 0.298 125 V C -0.556 175.405 176.094 -0.222 0.000 1.031 125 V CA -1.364 60.828 62.300 -0.180 0.000 0.871 125 V CB 1.329 33.046 31.823 -0.178 0.000 0.988 125 V HN 0.461 nan 8.190 nan 0.000 0.432 126 N N 4.581 123.175 118.700 -0.176 0.000 2.473 126 N HA 0.570 5.308 4.740 -0.004 0.000 0.291 126 N C -1.073 174.312 175.510 -0.209 0.000 1.083 126 N CA -0.581 52.368 53.050 -0.168 0.000 0.951 126 N CB 2.605 41.013 38.487 -0.132 0.000 1.164 126 N HN 0.754 nan 8.380 nan 0.000 0.480 127 L N 0.517 121.585 121.223 -0.258 0.000 2.331 127 L HA 0.370 4.707 4.340 -0.004 0.000 0.275 127 L C 0.426 176.887 176.870 -0.682 0.000 1.022 127 L CA -0.790 53.762 54.840 -0.479 0.000 0.812 127 L CB 1.585 43.286 42.059 -0.596 0.000 1.257 127 L HN 0.446 nan 8.230 nan 0.000 0.435 128 E N 2.541 122.393 120.200 -0.580 0.000 2.146 128 E HA 0.340 4.687 4.350 -0.004 0.000 0.282 128 E C -1.497 174.822 176.600 -0.469 0.000 0.989 128 E CA -0.352 55.807 56.400 -0.402 0.000 0.799 128 E CB 1.228 30.812 29.700 -0.193 0.000 1.088 128 E HN 0.214 nan 8.360 nan 0.000 0.397 129 F N 3.598 123.561 119.950 0.022 0.000 2.427 129 F HA 0.264 4.789 4.527 -0.004 0.000 0.346 129 F C -1.185 174.653 175.800 0.063 0.000 1.120 129 F CA -2.224 55.823 58.000 0.078 0.000 1.033 129 F CB 1.158 40.271 39.000 0.188 0.000 1.126 129 F HN 0.361 nan 8.300 nan 0.000 0.462 130 P HA -0.002 nan 4.420 nan 0.000 0.245 130 P C -0.454 176.924 177.300 0.130 0.000 1.212 130 P CA 0.757 63.915 63.100 0.096 0.000 0.774 130 P CB 0.206 31.930 31.700 0.039 0.000 0.999 131 F N 0.499 120.424 119.950 -0.042 0.000 2.561 131 F HA 0.551 5.076 4.527 -0.004 0.000 0.313 131 F C -0.754 175.063 175.800 0.029 0.000 1.126 131 F CA -1.054 56.908 58.000 -0.062 0.000 0.918 131 F CB 2.171 41.029 39.000 -0.237 0.000 1.199 131 F HN -0.431 nan 8.300 nan 0.000 0.444 132 K N 4.831 124.781 120.400 -0.750 0.000 2.378 132 K HA 0.880 5.198 4.320 -0.004 0.000 0.252 132 K C -2.067 173.979 176.600 -0.923 0.000 0.931 132 K CA -0.817 55.051 56.287 -0.699 0.000 0.794 132 K CB 1.941 34.156 32.500 -0.476 0.000 1.181 132 K HN 0.763 nan 8.250 nan 0.000 0.425 133 A N 4.206 126.690 122.820 -0.560 0.000 2.385 133 A HA 0.313 4.630 4.320 -0.004 0.000 0.290 133 A C -1.302 176.107 177.584 -0.292 0.000 1.094 133 A CA -0.721 51.124 52.037 -0.321 0.000 0.729 133 A CB 1.228 20.248 19.000 0.034 0.000 1.194 133 A HN 0.769 nan 8.150 nan 0.000 0.442 134 Q N 1.009 120.662 119.800 -0.246 0.000 2.288 134 Q HA 0.553 4.890 4.340 -0.004 0.000 0.258 134 Q C -0.731 175.195 176.000 -0.123 0.000 0.957 134 Q CA -0.090 55.599 55.803 -0.191 0.000 0.919 134 Q CB 1.722 30.370 28.738 -0.150 0.000 1.185 134 Q HN 0.740 nan 8.270 nan 0.000 0.408 135 L N 1.230 122.387 121.223 -0.110 0.000 2.513 135 L HA 0.468 4.806 4.340 -0.004 0.000 0.261 135 L C -1.626 175.227 176.870 -0.028 0.000 0.945 135 L CA -0.804 54.005 54.840 -0.051 0.000 0.848 135 L CB 1.318 43.365 42.059 -0.021 0.000 1.334 135 L HN 0.524 nan 8.230 nan 0.000 0.407 136 L N 3.625 124.853 121.223 0.009 0.000 2.540 136 L HA 0.060 4.397 4.340 -0.004 0.000 0.276 136 L C 1.726 178.643 176.870 0.078 0.000 1.212 136 L CA 0.554 55.413 54.840 0.032 0.000 0.893 136 L CB 1.090 43.169 42.059 0.033 0.000 1.138 136 L HN 0.963 nan 8.230 nan 0.000 0.491 137 T N 2.932 117.539 114.554 0.088 0.000 2.778 137 T HA -0.175 4.172 4.350 -0.004 0.000 0.269 137 T C 1.616 176.446 174.700 0.217 0.000 1.050 137 T CA 1.824 64.025 62.100 0.168 0.000 1.137 137 T CB -0.110 68.879 68.868 0.202 0.000 0.860 137 T HN 0.437 nan 8.240 nan 0.000 0.468 138 I N 1.434 122.087 120.570 0.137 0.000 2.233 138 I HA -0.088 4.079 4.170 -0.004 0.000 0.243 138 I C 2.853 179.041 176.117 0.117 0.000 1.093 138 I CA 1.621 62.986 61.300 0.109 0.000 1.380 138 I CB -0.830 37.205 38.000 0.058 0.000 1.067 138 I HN 0.340 nan 8.210 nan 0.000 0.413 139 T N -1.029 113.593 114.554 0.114 0.000 2.833 139 T HA -0.210 4.137 4.350 -0.004 0.000 0.269 139 T C 1.814 176.604 174.700 0.151 0.000 1.054 139 T CA 1.124 63.283 62.100 0.099 0.000 1.135 139 T CB -0.887 68.023 68.868 0.070 0.000 0.869 139 T HN 0.356 nan 8.240 nan 0.000 0.466 140 F N 2.668 122.658 119.950 0.067 0.000 2.074 140 F HA 0.281 4.805 4.527 -0.004 0.000 0.293 140 F C 2.675 178.526 175.800 0.084 0.000 1.116 140 F CA 0.912 58.975 58.000 0.105 0.000 1.212 140 F CB -0.849 38.207 39.000 0.094 0.000 0.998 140 F HN 0.209 nan 8.300 nan 0.000 0.471 141 A N 0.209 123.183 122.820 0.257 0.000 1.997 141 A HA -0.262 4.055 4.320 -0.004 0.000 0.221 141 A C 1.895 179.446 177.584 -0.055 0.000 1.172 141 A CA 2.300 54.397 52.037 0.101 0.000 0.645 141 A CB -1.154 17.951 19.000 0.176 0.000 0.813 141 A HN 0.533 nan 8.150 nan 0.000 0.454 142 D N 0.006 120.393 120.400 -0.022 0.000 2.077 142 D HA -0.122 4.516 4.640 -0.004 0.000 0.196 142 D C 1.895 178.147 176.300 -0.080 0.000 0.986 142 D CA 1.789 55.767 54.000 -0.037 0.000 0.829 142 D CB -0.446 40.351 40.800 -0.004 0.000 0.983 142 D HN 0.562 nan 8.370 nan 0.000 0.453 143 I N -0.093 120.421 120.570 -0.092 0.000 2.179 143 I HA -0.173 3.995 4.170 -0.004 0.000 0.242 143 I C 2.221 178.225 176.117 -0.189 0.000 1.088 143 I CA 0.875 62.119 61.300 -0.092 0.000 1.357 143 I CB -0.624 37.380 38.000 0.007 0.000 1.051 143 I HN -0.120 nan 8.210 nan 0.000 0.409 144 I N 1.419 121.761 120.570 -0.381 0.000 2.208 144 I HA -0.285 3.883 4.170 -0.004 0.000 0.245 144 I C 2.121 178.091 176.117 -0.245 0.000 1.097 144 I CA 1.735 62.770 61.300 -0.442 0.000 1.363 144 I CB -0.762 36.769 38.000 -0.782 0.000 1.051 144 I HN 0.230 nan 8.210 nan 0.000 0.413 145 D N 0.255 120.542 120.400 -0.188 0.000 2.123 145 D HA -0.192 4.445 4.640 -0.004 0.000 0.196 145 D C 2.199 178.445 176.300 -0.089 0.000 0.992 145 D CA 1.255 55.188 54.000 -0.111 0.000 0.833 145 D CB -0.163 40.591 40.800 -0.076 0.000 0.954 145 D HN 0.440 nan 8.370 nan 0.000 0.455 146 E N -0.303 119.845 120.200 -0.086 0.000 2.152 146 E HA -0.031 4.317 4.350 -0.004 0.000 0.192 146 E C 2.167 178.731 176.600 -0.059 0.000 0.983 146 E CA 0.390 56.754 56.400 -0.060 0.000 0.818 146 E CB 0.096 29.769 29.700 -0.046 0.000 0.758 146 E HN 0.274 nan 8.360 nan 0.000 0.467 147 L N 0.489 121.662 121.223 -0.083 0.000 2.249 147 L HA -0.026 4.311 4.340 -0.004 0.000 0.207 147 L C 2.357 179.181 176.870 -0.076 0.000 1.090 147 L CA 0.695 55.490 54.840 -0.074 0.000 0.802 147 L CB -0.304 41.699 42.059 -0.094 0.000 0.947 147 L HN 0.141 nan 8.230 nan 0.000 0.453 148 S N -1.340 114.303 115.700 -0.094 0.000 2.528 148 S HA -0.167 4.300 4.470 -0.004 0.000 0.244 148 S C 0.920 175.483 174.600 -0.062 0.000 0.982 148 S CA 1.189 59.339 58.200 -0.083 0.000 0.953 148 S CB -0.390 62.755 63.200 -0.091 0.000 0.754 148 S HN 0.355 nan 8.310 nan 0.000 0.529 149 D N 0.248 120.616 120.400 -0.052 0.000 2.388 149 D HA 0.368 5.006 4.640 -0.004 0.000 0.221 149 D C 0.916 177.197 176.300 -0.032 0.000 1.133 149 D CA 0.112 54.087 54.000 -0.041 0.000 0.831 149 D CB 0.276 41.054 40.800 -0.037 0.000 0.962 149 D HN 0.388 nan 8.370 nan 0.000 0.502 150 L N -1.241 119.963 121.223 -0.032 0.000 2.749 150 L HA 0.475 4.812 4.340 -0.004 0.000 0.242 150 L C 0.980 177.839 176.870 -0.018 0.000 1.103 150 L CA -0.197 54.631 54.840 -0.021 0.000 0.906 150 L CB 0.884 42.933 42.059 -0.017 0.000 1.228 150 L HN 0.012 nan 8.230 nan 0.000 0.517 151 G N -0.769 108.017 108.800 -0.023 0.000 2.411 151 G HA2 0.132 4.090 3.960 -0.004 0.000 0.295 151 G HA3 0.132 4.090 3.960 -0.004 0.000 0.295 151 G C -0.451 174.435 174.900 -0.023 0.000 1.542 151 G CA -0.512 44.577 45.100 -0.018 0.000 0.814 151 G HN -0.102 nan 8.290 nan 0.000 0.557 152 E N -1.149 119.040 120.200 -0.019 0.000 2.347 152 E HA 0.037 4.385 4.350 -0.004 0.000 0.196 152 E C 0.532 177.132 176.600 0.001 0.000 1.008 152 E CA 0.687 57.074 56.400 -0.021 0.000 0.852 152 E CB 0.334 30.023 29.700 -0.019 0.000 0.783 152 E HN 0.189 nan 8.360 nan 0.000 0.505 153 V N 2.427 122.347 119.914 0.010 0.000 2.313 153 V HA 0.174 4.292 4.120 -0.004 0.000 0.278 153 V C -0.184 175.927 176.094 0.028 0.000 1.017 153 V CA -0.371 61.947 62.300 0.029 0.000 0.823 153 V CB 1.446 33.282 31.823 0.023 0.000 1.010 153 V HN 0.155 nan 8.190 nan 0.000 0.443 154 L N 5.219 126.469 121.223 0.045 0.000 2.342 154 L HA 0.374 4.711 4.340 -0.004 0.000 0.285 154 L C 0.452 177.363 176.870 0.070 0.000 1.095 154 L CA 0.024 54.881 54.840 0.027 0.000 0.843 154 L CB 0.333 42.384 42.059 -0.013 0.000 1.201 154 L HN 0.627 nan 8.230 nan 0.000 0.445 155 N N 6.820 125.563 118.700 0.072 0.000 2.645 155 N HA 0.179 4.916 4.740 -0.004 0.000 0.233 155 N C -0.652 174.963 175.510 0.175 0.000 1.058 155 N CA -0.255 52.852 53.050 0.094 0.000 0.942 155 N CB 0.739 39.272 38.487 0.077 0.000 1.210 155 N HN 0.605 nan 8.380 nan 0.000 0.512 156 I N 3.718 124.387 120.570 0.166 0.000 2.353 156 I HA 0.345 4.513 4.170 -0.004 0.000 0.293 156 I C -0.714 175.464 176.117 0.102 0.000 0.992 156 I CA -0.465 60.919 61.300 0.140 0.000 1.268 156 I CB 0.781 38.824 38.000 0.072 0.000 1.387 156 I HN 0.456 nan 8.210 nan 0.000 0.478 157 H N 4.101 123.208 119.070 0.063 0.000 2.961 157 H HA 0.578 5.131 4.556 -0.004 0.000 0.371 157 H C -1.859 173.593 175.328 0.205 0.000 1.190 157 H CA -0.821 55.365 56.048 0.230 0.000 1.138 157 H CB 1.685 31.525 29.762 0.129 0.000 1.816 157 H HN 0.635 nan 8.280 nan 0.000 0.551 158 S N 2.150 117.960 115.700 0.184 0.000 2.532 158 S HA 0.550 5.018 4.470 -0.004 0.000 0.301 158 S C -0.503 174.132 174.600 0.058 0.000 1.083 158 S CA -1.049 57.070 58.200 -0.136 0.000 1.025 158 S CB 2.635 65.395 63.200 -0.734 0.000 1.056 158 S HN 0.709 nan 8.310 nan 0.000 0.494 159 K N 1.130 121.592 120.400 0.103 0.000 2.652 159 K HA 0.197 4.515 4.320 -0.004 0.000 0.249 159 K C -1.127 175.569 176.600 0.160 0.000 0.986 159 K CA -0.126 56.244 56.287 0.139 0.000 0.867 159 K CB 0.785 33.349 32.500 0.108 0.000 1.201 159 K HN 0.935 nan 8.250 nan 0.000 0.450 160 E N 3.365 123.643 120.200 0.130 0.000 2.246 160 E HA -0.264 4.083 4.350 -0.004 0.000 0.211 160 E C -0.578 176.108 176.600 0.143 0.000 1.278 160 E CA 0.496 56.969 56.400 0.123 0.000 0.694 160 E CB -1.008 28.751 29.700 0.098 0.000 1.166 160 E HN 0.848 nan 8.360 nan 0.000 0.370 161 N N -1.483 117.347 118.700 0.216 0.000 2.778 161 N HA -0.195 4.542 4.740 -0.004 0.000 0.249 161 N C -0.452 175.188 175.510 0.217 0.000 1.069 161 N CA 1.935 55.154 53.050 0.282 0.000 0.831 161 N CB -0.716 37.859 38.487 0.146 0.000 1.142 161 N HN 0.494 nan 8.380 nan 0.000 0.573 162 K N 0.478 120.954 120.400 0.127 0.000 2.098 162 K HA 0.561 4.878 4.320 -0.004 0.000 0.258 162 K C 0.048 176.558 176.600 -0.150 0.000 0.973 162 K CA -0.529 55.734 56.287 -0.040 0.000 0.898 162 K CB 1.972 34.419 32.500 -0.087 0.000 1.057 162 K HN 0.005 nan 8.250 nan 0.000 0.447 163 L N 3.583 124.592 121.223 -0.357 0.000 2.319 163 L HA 0.380 4.718 4.340 -0.004 0.000 0.281 163 L C -1.555 174.895 176.870 -0.699 0.000 1.005 163 L CA -0.869 53.695 54.840 -0.461 0.000 0.828 163 L CB 0.652 42.492 42.059 -0.365 0.000 1.227 163 L HN 0.609 nan 8.230 nan 0.000 0.415 164 Y N 4.164 124.103 120.300 -0.601 0.000 2.331 164 Y HA 0.366 4.913 4.550 -0.004 0.000 0.338 164 Y C -0.227 175.505 175.900 -0.280 0.000 0.976 164 Y CA -0.343 57.461 58.100 -0.493 0.000 1.137 164 Y CB 1.130 39.209 38.460 -0.635 0.000 1.172 164 Y HN 0.333 nan 8.280 nan 0.000 0.478 165 F N 3.075 123.005 119.950 -0.033 0.000 2.410 165 F HA 0.420 4.944 4.527 -0.004 0.000 0.349 165 F C 0.195 176.021 175.800 0.044 0.000 1.117 165 F CA -0.668 57.322 58.000 -0.017 0.000 1.104 165 F CB 1.028 39.994 39.000 -0.057 0.000 1.122 165 F HN 0.398 nan 8.300 nan 0.000 0.483 166 E N 2.347 122.706 120.200 0.265 0.000 2.266 166 E HA 0.450 4.797 4.350 -0.004 0.000 0.268 166 E C -1.265 175.397 176.600 0.103 0.000 0.879 166 E CA -0.900 55.604 56.400 0.174 0.000 0.762 166 E CB 3.159 32.969 29.700 0.183 0.000 1.199 166 E HN 0.249 nan 8.360 nan 0.000 0.422 167 V N 3.999 123.954 119.914 0.068 0.000 2.266 167 V HA 0.266 4.383 4.120 -0.004 0.000 0.266 167 V C -0.303 175.809 176.094 0.030 0.000 1.036 167 V CA -0.475 61.846 62.300 0.034 0.000 0.828 167 V CB -0.198 31.633 31.823 0.013 0.000 1.081 167 V HN 0.602 nan 8.190 nan 0.000 0.449 168 I N 3.706 124.295 120.570 0.031 0.000 2.406 168 I HA 0.455 4.622 4.170 -0.004 0.000 0.293 168 I C 1.186 177.310 176.117 0.012 0.000 1.101 168 I CA 0.660 61.972 61.300 0.021 0.000 1.334 168 I CB 0.461 38.471 38.000 0.017 0.000 1.421 168 I HN 0.575 nan 8.210 nan 0.000 0.513 169 G N 3.424 112.230 108.800 0.009 0.000 2.820 169 G HA2 0.176 4.134 3.960 -0.004 0.000 0.291 169 G HA3 0.176 4.134 3.960 -0.004 0.000 0.291 169 G C 0.160 175.062 174.900 0.003 0.000 1.323 169 G CA -0.292 44.811 45.100 0.004 0.000 1.055 169 G HN 0.507 nan 8.290 nan 0.000 0.520 170 D N -0.798 119.602 120.400 0.001 0.000 2.088 170 D HA -0.119 4.518 4.640 -0.004 0.000 0.191 170 D C 2.625 178.925 176.300 0.000 0.000 0.992 170 D CA 1.256 55.256 54.000 0.000 0.000 0.831 170 D CB -0.109 40.691 40.800 -0.001 0.000 0.973 170 D HN 0.232 nan 8.370 nan 0.000 0.447 171 L N -0.702 120.521 121.223 0.000 0.000 2.017 171 L HA -0.030 4.307 4.340 -0.004 0.000 0.208 171 L C 1.247 178.118 176.870 0.002 0.000 1.073 171 L CA 1.137 55.977 54.840 0.001 0.000 0.745 171 L CB -0.401 41.658 42.059 -0.000 0.000 0.894 171 L HN 0.143 nan 8.230 nan 0.000 0.432 172 S N -3.533 112.169 115.700 0.004 0.000 2.727 172 S HA 0.464 4.931 4.470 -0.004 0.000 0.278 172 S C -0.612 173.995 174.600 0.011 0.000 1.186 172 S CA -0.707 57.498 58.200 0.007 0.000 0.836 172 S CB 2.047 65.251 63.200 0.007 0.000 1.186 172 S HN -0.073 nan 8.310 nan 0.000 0.499 173 T N -0.143 114.420 114.554 0.016 0.000 2.876 173 T HA 0.740 5.088 4.350 -0.004 0.000 0.289 173 T C -1.104 173.615 174.700 0.033 0.000 1.014 173 T CA -0.219 61.896 62.100 0.025 0.000 0.986 173 T CB 1.210 70.094 68.868 0.028 0.000 1.021 173 T HN 1.396 nan 8.240 nan 0.000 0.458 174 A N 4.434 127.279 122.820 0.041 0.000 2.273 174 A HA 0.700 5.018 4.320 -0.004 0.000 0.315 174 A C -0.267 177.363 177.584 0.076 0.000 1.256 174 A CA -0.661 51.403 52.037 0.046 0.000 0.851 174 A CB 0.587 19.607 19.000 0.032 0.000 1.172 174 A HN 0.733 nan 8.150 nan 0.000 0.508 175 K N 2.063 122.513 120.400 0.083 0.000 2.292 175 K HA 0.637 4.955 4.320 -0.004 0.000 0.257 175 K C -1.567 175.092 176.600 0.098 0.000 0.940 175 K CA -0.441 55.920 56.287 0.123 0.000 0.811 175 K CB 1.961 34.542 32.500 0.135 0.000 1.120 175 K HN 0.435 nan 8.250 nan 0.000 0.428 176 V N 3.535 123.506 119.914 0.095 0.000 2.443 176 V HA 0.192 4.310 4.120 -0.004 0.000 0.293 176 V C -0.560 175.441 176.094 -0.154 0.000 1.021 176 V CA -0.820 61.482 62.300 0.004 0.000 0.848 176 V CB 1.503 33.353 31.823 0.045 0.000 0.998 176 V HN 0.765 nan 8.190 nan 0.000 0.424 177 E N 5.299 125.370 120.200 -0.214 0.000 2.089 177 E HA 0.452 4.799 4.350 -0.004 0.000 0.284 177 E C -1.187 175.169 176.600 -0.406 0.000 1.023 177 E CA -0.415 55.691 56.400 -0.489 0.000 0.819 177 E CB 0.748 30.234 29.700 -0.357 0.000 1.076 177 E HN 0.600 nan 8.360 nan 0.000 0.396 178 L N 3.688 124.603 121.223 -0.514 0.000 2.272 178 L HA 0.407 4.745 4.340 -0.004 0.000 0.289 178 L C -0.219 176.471 176.870 -0.301 0.000 1.032 178 L CA -0.487 54.141 54.840 -0.353 0.000 0.810 178 L CB 1.598 43.428 42.059 -0.381 0.000 1.205 178 L HN 0.444 nan 8.230 nan 0.000 0.422 179 S N -0.677 114.910 115.700 -0.189 0.000 2.671 179 S HA 0.357 4.825 4.470 -0.004 0.000 0.299 179 S C 0.912 175.469 174.600 -0.072 0.000 1.116 179 S CA -0.384 57.742 58.200 -0.123 0.000 0.912 179 S CB 2.026 65.161 63.200 -0.109 0.000 1.130 179 S HN 0.752 nan 8.310 nan 0.000 0.501 180 T N -0.854 113.674 114.554 -0.043 0.000 2.904 180 T HA -0.090 4.258 4.350 -0.004 0.000 0.267 180 T C 0.780 175.462 174.700 -0.031 0.000 1.059 180 T CA 1.424 63.503 62.100 -0.034 0.000 1.137 180 T CB -0.583 68.271 68.868 -0.024 0.000 0.879 180 T HN 0.622 nan 8.240 nan 0.000 0.467 181 D N 0.912 121.294 120.400 -0.030 0.000 2.347 181 D HA 0.045 4.682 4.640 -0.004 0.000 0.213 181 D C 1.630 177.911 176.300 -0.032 0.000 0.985 181 D CA 0.199 54.184 54.000 -0.025 0.000 0.879 181 D CB -0.766 40.024 40.800 -0.017 0.000 0.919 181 D HN 0.302 nan 8.370 nan 0.000 0.526 182 N N 0.463 119.135 118.700 -0.047 0.000 2.244 182 N HA 0.038 4.776 4.740 -0.004 0.000 0.183 182 N C 1.448 176.934 175.510 -0.041 0.000 1.016 182 N CA 1.833 54.852 53.050 -0.053 0.000 0.866 182 N CB -0.044 38.394 38.487 -0.082 0.000 0.980 182 N HN 0.354 nan 8.380 nan 0.000 0.430 183 G N -1.493 107.285 108.800 -0.037 0.000 2.141 183 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.242 183 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.242 183 G C 0.870 175.753 174.900 -0.028 0.000 0.982 183 G CA 1.014 46.097 45.100 -0.028 0.000 0.662 183 G HN 0.493 nan 8.290 nan 0.000 0.527 184 T N -3.089 111.441 114.554 -0.040 0.000 3.000 184 T HA 0.617 4.965 4.350 -0.004 0.000 0.248 184 T C 0.472 175.149 174.700 -0.037 0.000 1.034 184 T CA 0.325 62.402 62.100 -0.038 0.000 1.060 184 T CB 0.618 69.449 68.868 -0.061 0.000 0.983 184 T HN 0.321 nan 8.240 nan 0.000 0.482 185 L N 2.110 123.304 121.223 -0.049 0.000 2.333 185 L HA 0.568 4.905 4.340 -0.004 0.000 0.280 185 L C 0.847 177.689 176.870 -0.045 0.000 1.004 185 L CA -0.901 53.910 54.840 -0.049 0.000 0.820 185 L CB 1.649 43.676 42.059 -0.054 0.000 1.247 185 L HN 0.102 nan 8.230 nan 0.000 0.416 186 L N 1.039 122.233 121.223 -0.048 0.000 2.072 186 L HA 0.101 4.439 4.340 -0.004 0.000 0.205 186 L C 0.522 177.360 176.870 -0.053 0.000 1.079 186 L CA 1.011 55.824 54.840 -0.044 0.000 0.752 186 L CB -0.096 41.937 42.059 -0.043 0.000 0.906 186 L HN 0.580 nan 8.230 nan 0.000 0.436 187 E N -1.312 118.843 120.200 -0.074 0.000 2.392 187 E HA 0.686 5.034 4.350 -0.004 0.000 0.279 187 E C -1.619 174.905 176.600 -0.126 0.000 0.964 187 E CA -0.497 55.851 56.400 -0.087 0.000 0.777 187 E CB 2.789 32.436 29.700 -0.090 0.000 1.249 187 E HN 0.034 nan 8.360 nan 0.000 0.449 188 A N 1.435 124.178 122.820 -0.128 0.000 2.480 188 A HA 0.592 4.910 4.320 -0.004 0.000 0.289 188 A C -1.219 176.246 177.584 -0.198 0.000 1.044 188 A CA -0.550 51.361 52.037 -0.210 0.000 0.761 188 A CB 1.288 20.288 19.000 -0.001 0.000 1.289 188 A HN 0.476 nan 8.150 nan 0.000 0.401 189 S N 1.085 116.545 115.700 -0.399 0.000 2.540 189 S HA 0.989 5.457 4.470 -0.004 0.000 0.275 189 S C -0.217 174.182 174.600 -0.334 0.000 1.123 189 S CA -0.131 57.937 58.200 -0.220 0.000 0.907 189 S CB 1.621 64.749 63.200 -0.121 0.000 1.081 189 S HN 2.618 nan 8.310 nan 0.000 0.476 190 G N 0.359 109.170 108.800 0.018 0.000 2.321 190 G HA2 0.642 4.599 3.960 -0.004 0.000 0.298 190 G HA3 0.642 4.599 3.960 -0.004 0.000 0.298 190 G C -0.420 174.647 174.900 0.279 0.000 1.385 190 G CA -0.307 44.894 45.100 0.168 0.000 0.856 190 G HN 1.457 nan 8.290 nan 0.000 0.584 191 A N -0.424 122.507 122.820 0.186 0.000 2.409 191 A HA 0.507 4.824 4.320 -0.004 0.000 0.246 191 A C 0.025 177.676 177.584 0.111 0.000 1.099 191 A CA 0.163 52.270 52.037 0.116 0.000 0.789 191 A CB 0.110 19.146 19.000 0.061 0.000 1.053 191 A HN 0.502 nan 8.150 nan 0.000 0.503 192 D N 1.148 121.591 120.400 0.071 0.000 2.558 192 D HA 0.348 4.985 4.640 -0.004 0.000 0.221 192 D C 0.213 176.540 176.300 0.045 0.000 1.143 192 D CA 0.204 54.240 54.000 0.061 0.000 1.010 192 D CB -0.101 40.738 40.800 0.065 0.000 1.068 192 D HN 0.401 nan 8.370 nan 0.000 0.511 193 V N -0.783 119.133 119.914 0.003 0.000 2.966 193 V HA 0.845 4.963 4.120 -0.004 0.000 0.317 193 V C 0.161 176.371 176.094 0.194 0.000 1.070 193 V CA -0.940 61.364 62.300 0.007 0.000 1.008 193 V CB 1.977 33.704 31.823 -0.160 0.000 1.070 193 V HN 0.308 nan 8.190 nan 0.000 0.457 194 S N 0.875 116.715 115.700 0.233 0.000 2.619 194 S HA 0.784 5.252 4.470 -0.004 0.000 0.280 194 S C -0.644 174.113 174.600 0.262 0.000 1.150 194 S CA -0.310 58.090 58.200 0.333 0.000 0.978 194 S CB 1.217 64.507 63.200 0.151 0.000 1.041 194 S HN 1.599 nan 8.310 nan 0.000 0.485 195 S N 1.591 117.476 115.700 0.309 0.000 2.550 195 S HA 0.838 5.305 4.470 -0.004 0.000 0.270 195 S C -0.912 173.574 174.600 -0.190 0.000 1.145 195 S CA -0.343 57.889 58.200 0.053 0.000 0.852 195 S CB 1.553 64.834 63.200 0.134 0.000 1.119 195 S HN 1.507 nan 8.310 nan 0.000 0.465 196 S N 2.149 117.603 115.700 -0.409 0.000 2.568 196 S HA 0.870 5.337 4.470 -0.004 0.000 0.302 196 S C -1.603 172.611 174.600 -0.644 0.000 1.082 196 S CA -0.516 57.470 58.200 -0.356 0.000 1.009 196 S CB 0.977 64.107 63.200 -0.116 0.000 1.069 196 S HN 0.681 nan 8.310 nan 0.000 0.500 197 Y N -0.206 120.153 120.300 0.098 0.000 2.524 197 Y HA 0.638 5.186 4.550 -0.004 0.000 0.347 197 Y C 1.038 177.024 175.900 0.144 0.000 1.005 197 Y CA -0.812 57.367 58.100 0.132 0.000 1.025 197 Y CB 1.568 40.104 38.460 0.127 0.000 1.275 197 Y HN 1.052 nan 8.280 nan 0.000 0.460 201 Y N 0.751 121.158 120.300 0.177 0.000 2.184 201 Y HA -0.107 4.441 4.550 -0.004 0.000 0.290 201 Y C 2.360 178.451 175.900 0.318 0.000 1.129 201 Y CA 1.252 59.568 58.100 0.359 0.000 1.144 201 Y CB -0.063 38.606 38.460 0.349 0.000 0.995 201 Y HN -0.043 nan 8.280 nan 0.000 0.513 202 V N 0.064 120.178 119.914 0.335 0.000 2.427 202 V HA -0.285 3.833 4.120 -0.004 0.000 0.248 202 V C 2.514 178.693 176.094 0.140 0.000 1.051 202 V CA 1.385 63.819 62.300 0.224 0.000 1.048 202 V CB -1.422 30.472 31.823 0.117 0.000 0.666 202 V HN 0.457 nan 8.190 nan 0.000 0.456 203 A N 1.107 123.960 122.820 0.054 0.000 1.851 203 A HA -0.280 4.037 4.320 -0.004 0.000 0.216 203 A C 2.094 179.672 177.584 -0.011 0.000 1.195 203 A CA 2.282 54.306 52.037 -0.022 0.000 0.622 203 A CB -0.870 18.095 19.000 -0.059 0.000 0.831 203 A HN 0.563 nan 8.150 nan 0.000 0.444 204 N N -0.540 118.151 118.700 -0.015 0.000 2.184 204 N HA -0.135 4.602 4.740 -0.004 0.000 0.190 204 N C 1.583 177.042 175.510 -0.085 0.000 1.011 204 N CA 1.762 54.745 53.050 -0.111 0.000 0.867 204 N CB -0.878 37.401 38.487 -0.345 0.000 0.993 204 N HN 0.510 nan 8.380 nan 0.000 0.433 205 T N -0.079 114.481 114.554 0.010 0.000 3.098 205 T HA -0.019 4.328 4.350 -0.004 0.000 0.266 205 T C 1.575 176.189 174.700 -0.144 0.000 1.145 205 T CA 0.890 62.882 62.100 -0.180 0.000 1.092 205 T CB -0.193 68.662 68.868 -0.022 0.000 0.908 205 T HN 0.253 nan 8.240 nan 0.000 0.526 206 T N 1.440 116.001 114.554 0.013 0.000 2.777 206 T HA 0.030 4.378 4.350 -0.004 0.000 0.266 206 T C 1.184 175.869 174.700 -0.025 0.000 1.040 206 T CA 0.760 62.897 62.100 0.062 0.000 1.141 206 T CB -0.006 68.878 68.868 0.026 0.000 0.868 206 T HN 0.405 nan 8.240 nan 0.000 0.444 210 R N 0.473 120.879 120.500 -0.157 0.000 2.310 210 R HA 0.308 4.645 4.340 -0.004 0.000 0.202 210 R C 1.451 177.672 176.300 -0.132 0.000 0.933 210 R CA 0.825 56.776 56.100 -0.250 0.000 1.054 210 R CB 0.805 30.714 30.300 -0.653 0.000 0.985 210 R HN 0.266 nan 8.270 nan 0.000 0.489 211 A N 0.289 123.087 122.820 -0.036 0.000 2.055 211 A HA 0.118 4.436 4.320 -0.004 0.000 0.205 211 A C 0.906 178.538 177.584 0.080 0.000 1.235 211 A CA 0.250 52.318 52.037 0.051 0.000 0.822 211 A CB 0.467 19.513 19.000 0.076 0.000 0.903 211 A HN 0.215 nan 8.150 nan 0.000 0.473 212 S N -1.452 114.297 115.700 0.083 0.000 2.638 212 S HA 0.616 5.084 4.470 -0.004 0.000 0.302 212 S C -0.270 174.396 174.600 0.109 0.000 1.096 212 S CA -0.134 58.142 58.200 0.128 0.000 0.953 212 S CB 1.945 65.279 63.200 0.223 0.000 1.107 212 S HN 0.039 nan 8.310 nan 0.000 0.503 213 D N 0.613 121.072 120.400 0.098 0.000 2.716 213 D HA 0.303 4.940 4.640 -0.004 0.000 0.273 213 D C 0.690 177.030 176.300 0.068 0.000 1.024 213 D CA 0.539 54.581 54.000 0.070 0.000 0.944 213 D CB 0.752 41.582 40.800 0.049 0.000 1.186 213 D HN 0.468 nan 8.370 nan 0.000 0.485 217 L N 3.316 124.195 121.223 -0.574 0.000 2.343 217 L HA 0.526 4.863 4.340 -0.004 0.000 0.278 217 L C -1.890 174.721 176.870 -0.433 0.000 0.996 217 L CA -0.499 54.108 54.840 -0.388 0.000 0.831 217 L CB 0.421 42.400 42.059 -0.133 0.000 1.232 217 L HN 0.625 nan 8.230 nan 0.000 0.413 218 Y N 6.610 126.763 120.300 -0.245 0.000 2.350 218 Y HA 0.612 5.159 4.550 -0.004 0.000 0.338 218 Y C -0.038 175.779 175.900 -0.137 0.000 0.961 218 Y CA -0.604 57.299 58.100 -0.328 0.000 1.100 218 Y CB 1.723 39.574 38.460 -1.016 0.000 1.179 218 Y HN 0.569 nan 8.280 nan 0.000 0.454 219 F N 0.143 120.203 119.950 0.183 0.000 2.779 219 F HA 1.006 5.530 4.527 -0.004 0.000 0.316 219 F C -0.698 175.382 175.800 0.465 0.000 1.164 219 F CA -1.066 57.138 58.000 0.340 0.000 0.924 219 F CB 1.680 40.864 39.000 0.305 0.000 1.348 219 F HN 0.634 nan 8.300 nan 0.000 0.467 220 G N 0.186 109.099 108.800 0.189 0.000 2.547 220 G HA2 0.435 4.393 3.960 -0.004 0.000 0.291 220 G HA3 0.435 4.393 3.960 -0.004 0.000 0.291 220 G C -1.872 173.132 174.900 0.172 0.000 1.471 220 G CA -0.981 44.100 45.100 -0.032 0.000 0.798 220 G HN 0.759 nan 8.290 nan 0.000 0.504 221 S N 0.781 116.530 115.700 0.082 0.000 2.589 221 S HA 0.215 4.682 4.470 -0.004 0.000 0.306 221 S C 0.808 175.468 174.600 0.100 0.000 1.221 221 S CA 0.823 59.084 58.200 0.102 0.000 1.159 221 S CB 0.712 63.946 63.200 0.056 0.000 0.990 221 S HN 1.029 nan 8.310 nan 0.000 0.514 222 Q N 0.646 120.510 119.800 0.107 0.000 2.487 222 Q HA -0.211 4.127 4.340 -0.004 0.000 0.279 222 Q C -0.551 175.528 176.000 0.132 0.000 1.228 222 Q CA 1.135 56.992 55.803 0.091 0.000 0.873 222 Q CB -1.948 26.822 28.738 0.053 0.000 1.260 222 Q HN 0.844 nan 8.270 nan 0.000 0.471 223 I N -5.211 115.494 120.570 0.225 0.000 3.074 223 I HA 0.859 5.026 4.170 -0.004 0.000 0.310 223 I C -2.395 174.012 176.117 0.483 0.000 1.153 223 I CA -3.141 58.321 61.300 0.270 0.000 0.993 223 I CB 2.369 40.481 38.000 0.187 0.000 1.237 223 I HN -0.225 nan 8.210 nan 0.000 0.443 224 P HA 0.078 nan 4.420 nan 0.000 0.269 224 P C -0.872 176.678 177.300 0.417 0.000 1.217 224 P CA -0.151 63.253 63.100 0.506 0.000 0.783 224 P CB 0.478 32.453 31.700 0.459 0.000 0.898 225 L N 2.466 123.641 121.223 -0.080 0.000 2.261 225 L HA 0.261 4.599 4.340 -0.004 0.000 0.289 225 L C 0.406 177.120 176.870 -0.261 0.000 1.059 225 L CA -0.591 54.000 54.840 -0.415 0.000 0.816 225 L CB 0.094 41.456 42.059 -1.161 0.000 1.191 225 L HN 0.302 nan 8.230 nan 0.000 0.431 226 K N 5.863 126.028 120.400 -0.392 0.000 2.258 226 K HA 0.441 4.759 4.320 -0.004 0.000 0.284 226 K C -1.261 175.117 176.600 -0.371 0.000 1.051 226 K CA -0.523 55.441 56.287 -0.539 0.000 0.923 226 K CB 0.819 32.742 32.500 -0.961 0.000 1.046 226 K HN 0.613 nan 8.250 nan 0.000 0.474 227 L N 5.139 126.162 121.223 -0.334 0.000 2.318 227 L HA 0.407 4.744 4.340 -0.004 0.000 0.277 227 L C 0.098 176.736 176.870 -0.387 0.000 1.008 227 L CA -0.765 53.821 54.840 -0.424 0.000 0.846 227 L CB 1.364 43.210 42.059 -0.354 0.000 1.220 227 L HN 0.408 nan 8.230 nan 0.000 0.423 228 R N 3.454 123.690 120.500 -0.439 0.000 2.233 228 R HA 0.340 4.678 4.340 -0.004 0.000 0.334 228 R C -1.249 174.876 176.300 -0.290 0.000 1.037 228 R CA -0.491 55.472 56.100 -0.228 0.000 0.920 228 R CB 0.470 30.723 30.300 -0.078 0.000 1.137 228 R HN 0.324 nan 8.270 nan 0.000 0.492 229 F N 3.461 123.452 119.950 0.069 0.000 2.377 229 F HA 0.268 4.792 4.527 -0.004 0.000 0.360 229 F C 1.267 177.122 175.800 0.092 0.000 1.147 229 F CA -0.299 57.740 58.000 0.065 0.000 1.170 229 F CB 0.738 39.812 39.000 0.122 0.000 1.339 229 F HN 0.018 nan 8.300 nan 0.000 0.552 230 K N 5.215 125.718 120.400 0.171 0.000 2.250 230 K HA 0.109 4.426 4.320 -0.004 0.000 0.277 230 K C -0.099 176.591 176.600 0.149 0.000 1.091 230 K CA 0.062 56.436 56.287 0.145 0.000 1.046 230 K CB 0.113 32.663 32.500 0.082 0.000 0.982 230 K HN 0.581 nan 8.250 nan 0.000 0.429 231 L N 4.997 126.307 121.223 0.145 0.000 2.439 231 L HA 0.251 4.588 4.340 -0.004 0.000 0.261 231 L C -1.901 175.027 176.870 0.096 0.000 1.153 231 L CA -2.251 52.647 54.840 0.097 0.000 0.808 231 L CB 0.141 42.193 42.059 -0.011 0.000 1.126 231 L HN 0.350 nan 8.230 nan 0.000 0.460 232 P HA -0.010 nan 4.420 nan 0.000 0.269 232 P C -1.006 176.366 177.300 0.120 0.000 1.215 232 P CA -0.090 63.083 63.100 0.121 0.000 0.780 232 P CB 0.297 32.069 31.700 0.119 0.000 0.898 233 Q N 0.974 120.817 119.800 0.071 0.000 2.460 233 Q HA -0.240 4.097 4.340 -0.004 0.000 0.311 233 Q C -0.102 175.929 176.000 0.051 0.000 1.396 233 Q CA 0.760 56.593 55.803 0.050 0.000 0.838 233 Q CB -2.227 26.530 28.738 0.033 0.000 1.140 233 Q HN 0.598 nan 8.270 nan 0.000 0.415 234 E N -2.966 117.277 120.200 0.072 0.000 2.971 234 E HA -0.194 4.154 4.350 -0.004 0.000 0.278 234 E C 0.586 177.258 176.600 0.121 0.000 1.009 234 E CA 1.358 57.822 56.400 0.108 0.000 0.862 234 E CB -1.302 28.470 29.700 0.119 0.000 1.436 234 E HN 0.741 nan 8.360 nan 0.000 0.434 235 G N -0.183 108.646 108.800 0.048 0.000 2.572 235 G HA2 0.463 4.420 3.960 -0.004 0.000 0.261 235 G HA3 0.463 4.420 3.960 -0.004 0.000 0.261 235 G C -0.408 174.559 174.900 0.112 0.000 1.197 235 G CA 0.084 45.151 45.100 -0.054 0.000 0.870 235 G HN 0.295 nan 8.290 nan 0.000 0.548 236 Y N -2.148 118.203 120.300 0.084 0.000 2.552 236 Y HA 0.670 5.218 4.550 -0.004 0.000 0.337 236 Y C -0.224 175.746 175.900 0.117 0.000 1.094 236 Y CA -1.945 56.222 58.100 0.111 0.000 1.028 236 Y CB 1.188 39.713 38.460 0.109 0.000 1.321 236 Y HN 0.770 nan 8.280 nan 0.000 0.456 237 G N 2.556 111.619 108.800 0.438 0.000 2.744 237 G HA2 0.480 4.437 3.960 -0.004 0.000 0.309 237 G HA3 0.480 4.437 3.960 -0.004 0.000 0.309 237 G C -1.591 173.568 174.900 0.430 0.000 1.328 237 G CA -0.629 44.711 45.100 0.400 0.000 1.034 237 G HN 0.550 nan 8.290 nan 0.000 0.518 238 D N 1.132 121.622 120.400 0.150 0.000 2.210 238 D HA 0.536 5.173 4.640 -0.004 0.000 0.249 238 D C -0.704 175.397 176.300 -0.331 0.000 1.062 238 D CA 0.122 54.084 54.000 -0.063 0.000 0.891 238 D CB 1.644 42.347 40.800 -0.162 0.000 1.186 238 D HN 0.227 nan 8.370 nan 0.000 0.432 239 F N 1.881 121.767 119.950 -0.107 0.000 2.949 239 F HA 0.210 4.734 4.527 -0.004 0.000 0.376 239 F C -0.796 174.902 175.800 -0.169 0.000 1.205 239 F CA -0.941 57.031 58.000 -0.047 0.000 1.155 239 F CB 0.581 39.618 39.000 0.063 0.000 1.495 239 F HN 0.175 nan 8.300 nan 0.000 0.551 240 Y N 3.831 124.171 120.300 0.066 0.000 2.393 240 Y HA 0.433 4.981 4.550 -0.004 0.000 0.338 240 Y C 0.262 176.182 175.900 0.035 0.000 1.029 240 Y CA -0.916 57.209 58.100 0.041 0.000 1.239 240 Y CB 0.713 39.198 38.460 0.042 0.000 1.170 240 Y HN 0.447 nan 8.280 nan 0.000 0.515 241 I N 2.014 122.655 120.570 0.118 0.000 2.418 241 I HA 0.815 4.982 4.170 -0.004 0.000 0.287 241 I C -0.180 176.044 176.117 0.178 0.000 1.008 241 I CA -0.765 60.577 61.300 0.069 0.000 1.104 241 I CB 0.954 38.983 38.000 0.048 0.000 1.264 241 I HN 0.597 nan 8.210 nan 0.000 0.438 242 A N 8.658 131.580 122.820 0.170 0.000 2.483 242 A HA 0.555 4.872 4.320 -0.004 0.000 0.238 242 A C -2.296 175.512 177.584 0.372 0.000 1.070 242 A CA -0.660 51.522 52.037 0.241 0.000 0.770 242 A CB -0.775 18.300 19.000 0.125 0.000 1.008 242 A HN 0.704 nan 8.150 nan 0.000 0.497 243 P HA 0.306 nan 4.420 nan 0.000 0.293 243 P C -0.803 176.533 177.300 0.061 0.000 1.304 243 P CA -0.534 62.646 63.100 0.133 0.000 0.767 243 P CB 0.608 32.343 31.700 0.058 0.000 1.247 244 R N -0.383 120.094 120.500 -0.038 0.000 2.294 244 R HA 0.560 4.898 4.340 -0.004 0.000 0.319 244 R C 0.390 176.691 176.300 0.002 0.000 0.984 244 R CA -0.649 55.455 56.100 0.007 0.000 0.861 244 R CB 1.050 31.349 30.300 -0.002 0.000 1.104 244 R HN 0.612 nan 8.270 nan 0.000 0.451 245 A N 0.000 122.834 122.820 0.023 0.000 2.254 245 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 245 A CA 0.000 52.049 52.037 0.020 0.000 0.836 245 A CB 0.000 19.014 19.000 0.024 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486