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 2iho_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRRGIYHIE NAGVPSAIDL KDGSSSDGTP IVGWQFTPDT INWHQLWLAE DATA SEQUENCE PIPNVADTFT LCNLFSGTYM DLYNGSSEAG TAVNGWQGTA FTTNPHQLWT DATA SEQUENCE IKKSSDGTSY KIQNYGSKTF VDLVNGDSSD GAKIAGWTGT WDEGNPHQKW DATA SEQUENCE YFNRMSVSSA EAQAAIARNP HIHGTYRGYI LDGEYLVLPN ATFTQIWKDS DATA SEQUENCE GLPGSKWREQ IYDCDDFAIA MKAAVGKWGA DSWKANGFAI FCGVMLGVNK DATA SEQUENCE AGDAAHAYNF TLTKDHADIV FFEPQNGGYL NDIGYDSYMA FY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.712 174.600 0.187 0.000 1.055 2 S CA 0.000 58.298 58.200 0.163 0.000 1.107 2 S CB 0.000 63.295 63.200 0.159 0.000 0.593 3 L N 3.146 124.456 121.223 0.144 0.000 2.490 3 L HA 0.362 4.701 4.340 -0.002 0.000 0.274 3 L C 0.379 177.317 176.870 0.114 0.000 1.201 3 L CA 0.651 55.425 54.840 -0.110 0.000 0.869 3 L CB 0.255 41.828 42.059 -0.811 0.000 1.123 3 L HN 0.632 nan 8.230 nan 0.000 0.484 4 R N 3.894 124.485 120.500 0.152 0.000 2.539 4 R HA 0.264 4.603 4.340 -0.002 0.000 0.275 4 R C -0.076 176.416 176.300 0.320 0.000 1.077 4 R CA -0.665 55.589 56.100 0.257 0.000 1.097 4 R CB 0.461 30.904 30.300 0.238 0.000 1.018 4 R HN 0.617 nan 8.270 nan 0.000 0.483 5 R N 1.121 121.842 120.500 0.369 0.000 2.583 5 R HA 0.089 4.428 4.340 -0.002 0.000 0.274 5 R C -0.314 176.133 176.300 0.246 0.000 0.998 5 R CA 1.095 57.411 56.100 0.360 0.000 1.081 5 R CB 0.139 30.622 30.300 0.306 0.000 0.940 5 R HN 0.867 nan 8.270 nan 0.000 0.413 6 G N 3.245 112.171 108.800 0.210 0.000 2.313 6 G HA2 0.234 4.193 3.960 -0.002 0.000 0.296 6 G HA3 0.234 4.193 3.960 -0.002 0.000 0.296 6 G C -1.373 173.405 174.900 -0.203 0.000 1.356 6 G CA -0.948 44.113 45.100 -0.066 0.000 0.833 6 G HN 0.527 nan 8.290 nan 0.000 0.552 7 I N 0.543 120.873 120.570 -0.401 0.000 2.359 7 I HA 0.528 4.697 4.170 -0.002 0.000 0.294 7 I C -0.910 174.890 176.117 -0.528 0.000 0.987 7 I CA -0.633 60.463 61.300 -0.340 0.000 1.225 7 I CB 1.294 39.092 38.000 -0.337 0.000 1.366 7 I HN 0.405 nan 8.210 nan 0.000 0.466 8 Y N 3.745 124.051 120.300 0.010 0.000 2.512 8 Y HA 0.378 4.927 4.550 -0.002 0.000 0.348 8 Y C -0.084 175.830 175.900 0.024 0.000 0.990 8 Y CA -0.768 57.350 58.100 0.031 0.000 1.033 8 Y CB 1.606 40.094 38.460 0.046 0.000 1.259 8 Y HN 0.458 nan 8.280 nan 0.000 0.461 9 H N 4.114 123.216 119.070 0.055 0.000 2.519 9 H HA 0.488 5.043 4.556 -0.002 0.000 0.316 9 H C -1.218 174.036 175.328 -0.124 0.000 1.065 9 H CA -0.473 55.550 56.048 -0.042 0.000 1.264 9 H CB 0.710 30.403 29.762 -0.116 0.000 1.413 9 H HN 0.654 nan 8.280 nan 0.000 0.465 10 I N 5.610 125.889 120.570 -0.485 0.000 2.306 10 I HA 0.149 4.318 4.170 -0.002 0.000 0.288 10 I C -0.318 175.611 176.117 -0.313 0.000 1.036 10 I CA -0.269 60.698 61.300 -0.554 0.000 1.221 10 I CB 1.099 38.543 38.000 -0.927 0.000 1.385 10 I HN 0.477 nan 8.210 nan 0.000 0.472 11 E N 5.402 125.568 120.200 -0.056 0.000 2.158 11 E HA 0.223 4.572 4.350 -0.002 0.000 0.271 11 E C -0.477 176.298 176.600 0.291 0.000 0.911 11 E CA -0.776 55.672 56.400 0.080 0.000 0.767 11 E CB 1.684 31.390 29.700 0.009 0.000 1.120 11 E HN 0.475 nan 8.360 nan 0.000 0.405 12 N N 2.130 120.963 118.700 0.222 0.000 2.454 12 N HA -0.065 4.674 4.740 -0.002 0.000 0.260 12 N C 0.655 176.080 175.510 -0.142 0.000 1.218 12 N CA 0.184 53.057 53.050 -0.296 0.000 0.904 12 N CB 1.112 39.310 38.487 -0.481 0.000 1.065 12 N HN 0.645 nan 8.380 nan 0.000 0.462 13 A N 3.753 126.347 122.820 -0.377 0.000 1.972 13 A HA -0.071 4.248 4.320 -0.002 0.000 0.219 13 A C 1.851 179.408 177.584 -0.045 0.000 1.169 13 A CA 1.849 53.732 52.037 -0.256 0.000 0.635 13 A CB -0.689 17.988 19.000 -0.538 0.000 0.810 13 A HN 0.802 nan 8.150 nan 0.000 0.446 14 G N -1.019 107.702 108.800 -0.132 0.000 2.437 14 G HA2 0.309 4.268 3.960 -0.002 0.000 0.212 14 G HA3 0.309 4.268 3.960 -0.002 0.000 0.212 14 G C 0.668 175.557 174.900 -0.018 0.000 1.174 14 G CA 1.121 46.183 45.100 -0.063 0.000 0.811 14 G HN 1.112 nan 8.290 nan 0.000 0.537 15 V N -2.901 116.996 119.914 -0.028 0.000 2.960 15 V HA 0.705 4.824 4.120 -0.002 0.000 0.315 15 V C -2.631 173.510 176.094 0.079 0.000 1.087 15 V CA -2.674 59.631 62.300 0.008 0.000 0.982 15 V CB 2.365 34.173 31.823 -0.024 0.000 1.039 15 V HN 0.010 nan 8.190 nan 0.000 0.437 16 P HA 0.308 nan 4.420 nan 0.000 0.220 16 P C -0.139 177.330 177.300 0.282 0.000 1.806 16 P CA 0.185 63.400 63.100 0.192 0.000 0.976 16 P CB 0.121 31.829 31.700 0.014 0.000 1.952 17 S N 0.459 116.356 115.700 0.328 0.000 2.593 17 S HA 0.759 5.228 4.470 -0.002 0.000 0.297 17 S C 0.073 174.949 174.600 0.461 0.000 1.112 17 S CA -0.434 58.000 58.200 0.390 0.000 1.043 17 S CB 1.640 64.979 63.200 0.231 0.000 1.054 17 S HN 0.384 nan 8.310 nan 0.000 0.516 18 A N 1.751 124.830 122.820 0.431 0.000 2.350 18 A HA 0.751 5.070 4.320 -0.002 0.000 0.318 18 A C -0.440 177.230 177.584 0.144 0.000 1.132 18 A CA -0.823 51.275 52.037 0.101 0.000 0.811 18 A CB 0.402 19.204 19.000 -0.331 0.000 1.313 18 A HN 0.811 nan 8.150 nan 0.000 0.454 19 I N 2.106 122.650 120.570 -0.044 0.000 2.494 19 I HA 0.081 4.250 4.170 -0.002 0.000 0.289 19 I C -0.223 176.046 176.117 0.253 0.000 1.106 19 I CA 0.404 61.671 61.300 -0.056 0.000 1.369 19 I CB 0.144 37.814 38.000 -0.550 0.000 1.410 19 I HN 0.545 nan 8.210 nan 0.000 0.523 20 D N 7.028 127.587 120.400 0.265 0.000 2.362 20 D HA 0.272 4.912 4.640 -0.002 0.000 0.247 20 D C -1.220 175.225 176.300 0.242 0.000 1.050 20 D CA -0.683 53.471 54.000 0.257 0.000 0.839 20 D CB 2.478 43.432 40.800 0.256 0.000 1.283 20 D HN 0.232 nan 8.370 nan 0.000 0.477 21 L N 3.900 125.219 121.223 0.160 0.000 2.255 21 L HA 0.296 4.635 4.340 -0.002 0.000 0.289 21 L C -0.157 176.654 176.870 -0.099 0.000 1.046 21 L CA -0.629 54.262 54.840 0.085 0.000 0.816 21 L CB 0.791 42.863 42.059 0.022 0.000 1.197 21 L HN 0.219 nan 8.230 nan 0.000 0.427 22 K N 4.415 124.775 120.400 -0.067 0.000 2.405 22 K HA -0.027 4.292 4.320 -0.002 0.000 0.273 22 K C 0.248 176.668 176.600 -0.301 0.000 1.116 22 K CA 0.964 57.157 56.287 -0.157 0.000 1.155 22 K CB -0.250 32.232 32.500 -0.030 0.000 0.858 22 K HN 0.722 nan 8.250 nan 0.000 0.477 23 D N 3.302 123.397 120.400 -0.509 0.000 3.059 23 D HA -0.198 4.441 4.640 -0.002 0.000 0.220 23 D C 0.612 176.356 176.300 -0.927 0.000 1.169 23 D CA 1.657 55.276 54.000 -0.634 0.000 0.902 23 D CB -1.475 39.158 40.800 -0.279 0.000 1.116 23 D HN 0.951 nan 8.370 nan 0.000 0.417 24 G N -0.035 108.108 108.800 -1.096 0.000 2.233 24 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.270 24 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.270 24 G C 0.346 175.214 174.900 -0.053 0.000 1.011 24 G CA 1.109 45.868 45.100 -0.569 0.000 0.762 24 G HN 0.871 nan 8.290 nan 0.000 0.511 25 S N -0.249 115.372 115.700 -0.133 0.000 2.562 25 S HA 0.468 4.937 4.470 -0.002 0.000 0.281 25 S C 1.569 176.150 174.600 -0.032 0.000 1.333 25 S CA 0.749 58.915 58.200 -0.057 0.000 1.052 25 S CB 0.736 63.888 63.200 -0.080 0.000 0.884 25 S HN 1.470 nan 8.310 nan 0.000 0.506 26 S N 3.026 118.704 115.700 -0.036 0.000 2.622 26 S HA 0.189 4.658 4.470 -0.002 0.000 0.236 26 S C 0.444 174.999 174.600 -0.076 0.000 0.956 26 S CA -0.313 57.862 58.200 -0.041 0.000 0.971 26 S CB -0.127 63.046 63.200 -0.045 0.000 0.782 26 S HN 0.615 nan 8.310 nan 0.000 0.468 27 S N 2.041 117.683 115.700 -0.096 0.000 2.528 27 S HA 0.207 4.676 4.470 -0.002 0.000 0.277 27 S C -0.428 174.024 174.600 -0.247 0.000 1.297 27 S CA -0.557 57.552 58.200 -0.152 0.000 1.052 27 S CB 0.015 63.142 63.200 -0.122 0.000 0.917 27 S HN 0.413 nan 8.310 nan 0.000 0.492 28 D N 3.248 123.380 120.400 -0.447 0.000 2.533 28 D HA 0.324 4.963 4.640 -0.002 0.000 0.236 28 D C 1.368 177.223 176.300 -0.743 0.000 1.137 28 D CA 1.772 55.187 54.000 -0.974 0.000 0.867 28 D CB 0.417 40.286 40.800 -1.552 0.000 1.170 28 D HN 0.978 nan 8.370 nan 0.000 0.474 29 G N 1.908 110.399 108.800 -0.514 0.000 2.175 29 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 29 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 29 G C 0.498 175.398 174.900 0.000 0.000 0.982 29 G CA 0.125 45.191 45.100 -0.058 0.000 0.641 29 G HN 0.574 nan 8.290 nan 0.000 0.527 30 T N 3.620 118.167 114.554 -0.012 0.000 2.817 30 T HA 0.444 4.793 4.350 -0.002 0.000 0.295 30 T C -1.997 172.747 174.700 0.073 0.000 0.958 30 T CA -0.181 61.927 62.100 0.012 0.000 1.157 30 T CB 1.410 70.272 68.868 -0.010 0.000 0.898 30 T HN 0.164 nan 8.240 nan 0.000 0.536 31 P HA 0.247 nan 4.420 nan 0.000 0.268 31 P C -0.412 176.956 177.300 0.114 0.000 1.205 31 P CA -0.251 62.903 63.100 0.090 0.000 0.771 31 P CB 0.429 32.177 31.700 0.081 0.000 0.858 32 I N 3.033 123.680 120.570 0.128 0.000 2.321 32 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 32 I C 0.349 176.538 176.117 0.121 0.000 0.998 32 I CA -0.605 60.775 61.300 0.133 0.000 1.227 32 I CB 1.108 39.157 38.000 0.081 0.000 1.368 32 I HN 0.137 nan 8.210 nan 0.000 0.466 33 V N 2.886 122.904 119.914 0.172 0.000 3.074 33 V HA 0.855 4.974 4.120 -0.002 0.000 0.314 33 V C 0.235 176.483 176.094 0.257 0.000 1.117 33 V CA -0.793 61.636 62.300 0.216 0.000 1.014 33 V CB 1.433 33.430 31.823 0.291 0.000 1.057 33 V HN 0.696 nan 8.190 nan 0.000 0.438 34 G N 0.835 109.784 108.800 0.249 0.000 2.467 34 G HA2 0.487 4.446 3.960 -0.002 0.000 0.257 34 G HA3 0.487 4.446 3.960 -0.002 0.000 0.257 34 G C -1.124 173.993 174.900 0.362 0.000 1.227 34 G CA -0.249 45.016 45.100 0.275 0.000 0.835 34 G HN 0.925 nan 8.290 nan 0.000 0.556 35 W N 1.705 123.110 121.300 0.175 0.000 3.419 35 W HA 0.262 4.921 4.660 -0.002 0.000 0.298 35 W C -0.190 176.477 176.519 0.247 0.000 1.260 35 W CA -0.690 56.760 57.345 0.175 0.000 1.199 35 W CB 1.444 31.005 29.460 0.169 0.000 1.349 35 W HN 0.872 nan 8.180 nan 0.000 0.557 36 Q N 2.198 122.198 119.800 0.332 0.000 2.535 36 Q HA 0.531 4.870 4.340 -0.002 0.000 0.228 36 Q C -0.835 175.461 176.000 0.493 0.000 1.062 36 Q CA 0.269 56.230 55.803 0.264 0.000 0.967 36 Q CB 0.861 29.618 28.738 0.032 0.000 1.273 36 Q HN 0.252 nan 8.270 nan 0.000 0.554 37 F N -3.235 116.866 119.950 0.251 0.000 2.626 37 F HA 0.614 5.140 4.527 -0.002 0.000 0.311 37 F C -1.164 174.716 175.800 0.133 0.000 1.088 37 F CA -1.211 56.928 58.000 0.231 0.000 0.949 37 F CB 1.643 40.848 39.000 0.341 0.000 1.322 37 F HN 0.371 nan 8.300 nan 0.000 0.461 38 T N 3.340 118.031 114.554 0.228 0.000 2.758 38 T HA 0.444 4.793 4.350 -0.002 0.000 0.285 38 T C -2.706 172.090 174.700 0.161 0.000 0.981 38 T CA -1.280 60.887 62.100 0.111 0.000 0.965 38 T CB 1.229 70.145 68.868 0.081 0.000 0.927 38 T HN 0.391 nan 8.240 nan 0.000 0.448 39 P HA 0.214 nan 4.420 nan 0.000 0.274 39 P C -0.188 177.137 177.300 0.041 0.000 1.237 39 P CA -0.106 63.079 63.100 0.142 0.000 0.793 39 P CB 0.485 32.279 31.700 0.158 0.000 0.977 40 D N -1.562 118.837 120.400 -0.001 0.000 2.837 40 D HA -0.112 4.527 4.640 -0.002 0.000 0.230 40 D C 0.176 176.470 176.300 -0.010 0.000 1.152 40 D CA 1.464 55.454 54.000 -0.016 0.000 0.736 40 D CB -1.686 39.106 40.800 -0.014 0.000 1.084 40 D HN 0.657 nan 8.370 nan 0.000 0.429 41 T N -3.412 111.129 114.554 -0.020 0.000 2.887 41 T HA 0.630 4.979 4.350 -0.002 0.000 0.292 41 T C 0.152 174.808 174.700 -0.074 0.000 1.087 41 T CA -1.036 61.056 62.100 -0.015 0.000 1.009 41 T CB 2.300 71.181 68.868 0.021 0.000 1.203 41 T HN -0.035 nan 8.240 nan 0.000 0.518 42 I N 2.414 122.922 120.570 -0.103 0.000 2.452 42 I HA 0.194 4.363 4.170 -0.002 0.000 0.287 42 I C 0.006 175.929 176.117 -0.323 0.000 1.079 42 I CA -0.259 60.888 61.300 -0.254 0.000 1.387 42 I CB -0.244 37.491 38.000 -0.442 0.000 1.404 42 I HN 0.707 nan 8.210 nan 0.000 0.522 43 N N 6.472 125.035 118.700 -0.229 0.000 2.645 43 N HA 0.129 4.868 4.740 -0.002 0.000 0.233 43 N C 0.540 175.982 175.510 -0.112 0.000 1.058 43 N CA -0.458 52.532 53.050 -0.101 0.000 0.942 43 N CB 0.479 38.987 38.487 0.035 0.000 1.210 43 N HN 0.490 nan 8.380 nan 0.000 0.512 44 W N 0.110 121.314 121.300 -0.161 0.000 2.325 44 W HA -0.174 4.485 4.660 -0.001 0.000 0.299 44 W C 1.223 177.579 176.519 -0.272 0.000 1.215 44 W CA 0.955 58.137 57.345 -0.271 0.000 1.244 44 W CB -0.201 28.834 29.460 -0.708 0.000 1.140 44 W HN 0.661 nan 8.180 nan 0.000 0.523 45 H N -1.672 117.345 119.070 -0.088 0.000 2.594 45 H HA 0.168 4.723 4.556 -0.002 0.000 0.279 45 H C 0.972 176.191 175.328 -0.181 0.000 1.042 45 H CA 0.115 56.033 56.048 -0.217 0.000 1.177 45 H CB 0.207 29.782 29.762 -0.312 0.000 1.524 45 H HN 0.233 nan 8.280 nan 0.000 0.537 46 Q N 0.860 120.655 119.800 -0.009 0.000 2.155 46 Q HA 0.258 4.597 4.340 -0.002 0.000 0.220 46 Q C -0.518 175.435 176.000 -0.079 0.000 0.819 46 Q CA -0.074 55.747 55.803 0.029 0.000 1.032 46 Q CB 1.359 30.227 28.738 0.217 0.000 1.151 46 Q HN 0.366 nan 8.270 nan 0.000 0.487 47 L N 0.836 121.854 121.223 -0.342 0.000 2.295 47 L HA 0.447 4.786 4.340 -0.002 0.000 0.285 47 L C -1.166 175.300 176.870 -0.674 0.000 1.035 47 L CA -0.558 54.066 54.840 -0.360 0.000 0.806 47 L CB 0.840 42.669 42.059 -0.384 0.000 1.214 47 L HN 0.155 nan 8.230 nan 0.000 0.426 48 W N 4.762 125.960 121.300 -0.171 0.000 2.554 48 W HA 0.404 5.063 4.660 -0.001 0.000 0.324 48 W C -0.679 175.770 176.519 -0.116 0.000 1.018 48 W CA -0.553 56.700 57.345 -0.154 0.000 1.243 48 W CB 1.533 30.898 29.460 -0.158 0.000 1.345 48 W HN 0.154 nan 8.180 nan 0.000 0.441 49 L N 4.269 125.498 121.223 0.009 0.000 2.283 49 L HA 0.670 5.009 4.340 -0.002 0.000 0.287 49 L C 0.219 177.189 176.870 0.168 0.000 1.073 49 L CA -0.249 54.588 54.840 -0.005 0.000 0.822 49 L CB 0.074 42.033 42.059 -0.168 0.000 1.186 49 L HN 0.484 nan 8.230 nan 0.000 0.436 50 A N 5.542 128.512 122.820 0.249 0.000 2.269 50 A HA 0.552 4.871 4.320 -0.002 0.000 0.302 50 A C -0.228 177.589 177.584 0.389 0.000 1.266 50 A CA -0.549 51.662 52.037 0.291 0.000 0.894 50 A CB 0.004 19.060 19.000 0.094 0.000 1.147 50 A HN 0.672 nan 8.150 nan 0.000 0.537 51 E N 3.970 124.421 120.200 0.417 0.000 2.151 51 E HA 0.353 4.702 4.350 -0.002 0.000 0.275 51 E C -2.716 174.131 176.600 0.411 0.000 0.936 51 E CA -2.051 54.566 56.400 0.363 0.000 0.777 51 E CB 1.890 31.610 29.700 0.033 0.000 1.108 51 E HN 0.437 nan 8.360 nan 0.000 0.401 52 P HA 0.162 nan 4.420 nan 0.000 0.276 52 P C -0.075 177.244 177.300 0.031 0.000 1.235 52 P CA -0.379 62.619 63.100 -0.170 0.000 0.772 52 P CB 0.734 32.364 31.700 -0.116 0.000 0.871 53 I N 5.457 125.941 120.570 -0.143 0.000 2.396 53 I HA 0.170 4.339 4.170 -0.002 0.000 0.289 53 I C -1.974 174.072 176.117 -0.119 0.000 1.056 53 I CA -2.967 58.315 61.300 -0.030 0.000 1.365 53 I CB -0.110 37.821 38.000 -0.116 0.000 1.407 53 I HN 0.112 nan 8.210 nan 0.000 0.509 54 P HA 0.059 nan 4.420 nan 0.000 0.257 54 P C 0.327 177.550 177.300 -0.129 0.000 1.189 54 P CA 0.552 63.557 63.100 -0.158 0.000 0.780 54 P CB 0.191 31.765 31.700 -0.211 0.000 0.772 55 N N 0.215 118.845 118.700 -0.116 0.000 2.948 55 N HA -0.115 4.624 4.740 -0.002 0.000 0.239 55 N C -0.717 174.730 175.510 -0.105 0.000 0.954 55 N CA 0.698 53.691 53.050 -0.095 0.000 0.941 55 N CB -1.208 37.232 38.487 -0.078 0.000 1.101 55 N HN 0.187 nan 8.380 nan 0.000 0.579 56 V N 0.966 120.787 119.914 -0.154 0.000 2.357 56 V HA 0.688 4.807 4.120 -0.002 0.000 0.284 56 V C 0.681 176.670 176.094 -0.174 0.000 1.018 56 V CA -0.808 61.377 62.300 -0.192 0.000 0.841 56 V CB 1.575 33.172 31.823 -0.376 0.000 0.991 56 V HN 0.296 nan 8.190 nan 0.000 0.437 57 A N 3.381 126.144 122.820 -0.095 0.000 2.440 57 A HA 0.450 4.769 4.320 -0.002 0.000 0.251 57 A C 0.842 178.386 177.584 -0.066 0.000 1.089 57 A CA 0.063 52.055 52.037 -0.074 0.000 0.779 57 A CB -0.187 18.796 19.000 -0.028 0.000 1.022 57 A HN 1.015 nan 8.150 nan 0.000 0.492 58 D N 0.192 120.539 120.400 -0.088 0.000 3.059 58 D HA -0.124 4.515 4.640 -0.002 0.000 0.220 58 D C -0.168 176.189 176.300 0.094 0.000 1.169 58 D CA 1.986 56.016 54.000 0.050 0.000 0.902 58 D CB -1.505 39.347 40.800 0.088 0.000 1.116 58 D HN 0.592 nan 8.370 nan 0.000 0.417 59 T N 0.250 114.657 114.554 -0.246 0.000 2.824 59 T HA 0.662 5.011 4.350 -0.002 0.000 0.282 59 T C -0.222 174.231 174.700 -0.413 0.000 0.993 59 T CA -0.393 61.635 62.100 -0.120 0.000 0.967 59 T CB 1.367 70.129 68.868 -0.177 0.000 0.960 59 T HN -0.059 nan 8.240 nan 0.000 0.441 60 F N 0.899 120.918 119.950 0.115 0.000 2.613 60 F HA 0.550 5.076 4.527 -0.002 0.000 0.314 60 F C 0.880 176.812 175.800 0.219 0.000 1.075 60 F CA -1.187 56.905 58.000 0.154 0.000 0.945 60 F CB 1.787 40.876 39.000 0.149 0.000 1.310 60 F HN 0.491 nan 8.300 nan 0.000 0.467 61 T N 0.122 114.903 114.554 0.379 0.000 2.913 61 T HA 0.697 5.046 4.350 -0.002 0.000 0.287 61 T C -0.719 174.270 174.700 0.483 0.000 1.008 61 T CA -0.692 61.666 62.100 0.429 0.000 1.067 61 T CB 1.038 70.076 68.868 0.284 0.000 0.996 61 T HN 0.485 nan 8.240 nan 0.000 0.513 62 L N 2.001 123.529 121.223 0.507 0.000 2.345 62 L HA 0.422 4.761 4.340 -0.002 0.000 0.274 62 L C -0.169 176.959 176.870 0.430 0.000 0.999 62 L CA -0.899 54.156 54.840 0.358 0.000 0.849 62 L CB 1.354 43.425 42.059 0.019 0.000 1.220 62 L HN 0.843 nan 8.230 nan 0.000 0.422 63 C N 4.092 123.514 119.300 0.203 0.000 2.273 63 C HA 0.281 4.740 4.460 -0.002 0.000 0.328 63 C C 0.538 175.419 174.990 -0.182 0.000 1.275 63 C CA -0.758 58.104 59.018 -0.261 0.000 1.704 63 C CB 0.347 27.756 27.740 -0.553 0.000 2.326 63 C HN 0.780 nan 8.230 nan 0.000 0.517 64 N N 4.505 122.987 118.700 -0.363 0.000 2.468 64 N HA 0.031 4.770 4.740 -0.002 0.000 0.265 64 N C 1.090 176.349 175.510 -0.419 0.000 1.199 64 N CA 0.158 52.740 53.050 -0.779 0.000 0.928 64 N CB 0.678 38.631 38.487 -0.890 0.000 1.059 64 N HN 0.808 nan 8.380 nan 0.000 0.467 65 L N 3.338 124.305 121.223 -0.426 0.000 2.131 65 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 65 L C 1.825 178.829 176.870 0.223 0.000 1.092 65 L CA 1.131 55.783 54.840 -0.313 0.000 0.759 65 L CB -0.302 41.289 42.059 -0.781 0.000 0.903 65 L HN 0.570 nan 8.230 nan 0.000 0.435 66 F N 0.594 120.664 119.950 0.200 0.000 2.118 66 F HA -0.209 4.317 4.527 -0.002 0.000 0.293 66 F C 2.878 178.729 175.800 0.086 0.000 1.102 66 F CA 1.695 59.882 58.000 0.311 0.000 1.247 66 F CB -0.136 39.043 39.000 0.299 0.000 1.017 66 F HN 0.069 nan 8.300 nan 0.000 0.475 67 S N -0.666 115.106 115.700 0.119 0.000 2.425 67 S HA 0.181 4.650 4.470 -0.002 0.000 0.225 67 S C 1.841 176.407 174.600 -0.056 0.000 1.024 67 S CA 0.570 58.769 58.200 -0.003 0.000 0.951 67 S CB -0.497 62.716 63.200 0.021 0.000 0.796 67 S HN 0.875 nan 8.310 nan 0.000 0.498 68 G N 1.603 110.352 108.800 -0.085 0.000 2.153 68 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.252 68 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.252 68 G C 0.198 175.011 174.900 -0.145 0.000 0.994 68 G CA 0.695 45.727 45.100 -0.113 0.000 0.698 68 G HN 1.247 nan 8.290 nan 0.000 0.521 69 T N -2.516 111.961 114.554 -0.128 0.000 2.952 69 T HA 0.732 5.081 4.350 -0.002 0.000 0.286 69 T C -0.326 174.342 174.700 -0.053 0.000 1.024 69 T CA -0.945 61.160 62.100 0.009 0.000 1.029 69 T CB 2.164 71.102 68.868 0.115 0.000 1.094 69 T HN 0.294 nan 8.240 nan 0.000 0.515 70 Y N 0.486 120.958 120.300 0.288 0.000 2.446 70 Y HA 0.454 5.003 4.550 -0.002 0.000 0.338 70 Y C 0.795 176.947 175.900 0.420 0.000 1.055 70 Y CA -1.362 56.950 58.100 0.353 0.000 1.101 70 Y CB 1.860 40.501 38.460 0.302 0.000 1.221 70 Y HN 0.722 nan 8.280 nan 0.000 0.460 71 M N 4.291 124.209 119.600 0.530 0.000 2.327 71 M HA -0.000 4.479 4.480 -0.002 0.000 0.353 71 M C -0.980 175.680 176.300 0.601 0.000 1.539 71 M CA 0.959 56.448 55.300 0.314 0.000 1.039 71 M CB 0.005 32.426 32.600 -0.298 0.000 1.967 71 M HN 0.692 nan 8.290 nan 0.000 0.459 72 D N 6.267 126.984 120.400 0.529 0.000 2.696 72 D HA 0.220 4.859 4.640 -0.002 0.000 0.251 72 D C -1.886 174.667 176.300 0.421 0.000 1.188 72 D CA -0.618 53.680 54.000 0.497 0.000 0.876 72 D CB 1.609 42.671 40.800 0.437 0.000 1.334 72 D HN 0.608 nan 8.370 nan 0.000 0.540 73 L N 5.573 127.005 121.223 0.348 0.000 2.315 73 L HA 0.235 4.574 4.340 -0.002 0.000 0.283 73 L C -0.769 176.069 176.870 -0.054 0.000 1.089 73 L CA -0.410 54.546 54.840 0.192 0.000 0.833 73 L CB 0.357 42.464 42.059 0.079 0.000 1.170 73 L HN 0.348 nan 8.230 nan 0.000 0.442 74 Y N 6.210 126.438 120.300 -0.119 0.000 2.713 74 Y HA 0.005 4.555 4.550 -0.001 0.000 0.341 74 Y C 1.234 176.906 175.900 -0.381 0.000 1.167 74 Y CA 0.639 58.603 58.100 -0.226 0.000 1.503 74 Y CB -0.454 37.973 38.460 -0.054 0.000 1.199 74 Y HN 0.924 nan 8.280 nan 0.000 0.525 75 N N 3.210 121.266 118.700 -1.073 0.000 2.713 75 N HA -0.256 4.483 4.740 -0.002 0.000 0.251 75 N C 0.788 175.778 175.510 -0.867 0.000 1.117 75 N CA 0.674 53.126 53.050 -0.998 0.000 0.770 75 N CB -1.126 36.886 38.487 -0.791 0.000 1.137 75 N HN 1.162 nan 8.380 nan 0.000 0.566 76 G N -0.329 107.853 108.800 -1.030 0.000 2.179 76 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.257 76 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.257 76 G C 0.061 174.820 174.900 -0.235 0.000 1.010 76 G CA 0.561 45.381 45.100 -0.466 0.000 0.736 76 G HN 0.658 nan 8.290 nan 0.000 0.513 77 S N -0.125 115.442 115.700 -0.222 0.000 2.528 77 S HA 0.510 4.979 4.470 -0.002 0.000 0.277 77 S C 1.727 176.263 174.600 -0.106 0.000 1.297 77 S CA 0.637 58.752 58.200 -0.141 0.000 1.052 77 S CB 0.732 63.862 63.200 -0.117 0.000 0.917 77 S HN 1.214 nan 8.310 nan 0.000 0.492 78 S N 2.580 118.219 115.700 -0.102 0.000 2.607 78 S HA 0.088 4.557 4.470 -0.002 0.000 0.224 78 S C 0.371 174.904 174.600 -0.112 0.000 0.969 78 S CA -0.209 57.933 58.200 -0.097 0.000 0.927 78 S CB -0.258 62.887 63.200 -0.092 0.000 0.772 78 S HN 0.775 nan 8.310 nan 0.000 0.533 79 E N 2.563 122.692 120.200 -0.118 0.000 2.366 79 E HA 0.467 4.816 4.350 -0.002 0.000 0.266 79 E C 0.107 176.559 176.600 -0.247 0.000 1.015 79 E CA 0.070 56.372 56.400 -0.163 0.000 0.906 79 E CB 0.532 30.157 29.700 -0.125 0.000 0.979 79 E HN 0.431 nan 8.360 nan 0.000 0.443 80 A N 3.798 126.351 122.820 -0.445 0.000 2.566 80 A HA 0.407 4.726 4.320 -0.002 0.000 0.245 80 A C 1.316 178.435 177.584 -0.775 0.000 1.056 80 A CA 0.742 52.210 52.037 -0.949 0.000 0.757 80 A CB -0.690 17.392 19.000 -1.529 0.000 0.979 80 A HN 1.176 nan 8.150 nan 0.000 0.508 81 G N 2.250 110.773 108.800 -0.462 0.000 2.175 81 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.244 81 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.244 81 G C 0.411 175.339 174.900 0.046 0.000 0.982 81 G CA 0.274 45.350 45.100 -0.039 0.000 0.641 81 G HN 1.234 nan 8.290 nan 0.000 0.527 82 T N 1.969 116.534 114.554 0.017 0.000 2.908 82 T HA 0.472 4.821 4.350 -0.002 0.000 0.301 82 T C 1.016 175.798 174.700 0.135 0.000 1.019 82 T CA 0.564 62.708 62.100 0.074 0.000 1.152 82 T CB 1.251 70.145 68.868 0.044 0.000 0.966 82 T HN 1.476 nan 8.240 nan 0.000 0.540 83 A N 3.611 126.516 122.820 0.142 0.000 2.511 83 A HA 0.401 4.720 4.320 -0.002 0.000 0.242 83 A C 0.188 177.878 177.584 0.177 0.000 1.069 83 A CA -0.422 51.693 52.037 0.129 0.000 0.763 83 A CB 0.152 19.175 19.000 0.039 0.000 1.001 83 A HN 0.697 nan 8.150 nan 0.000 0.498 84 V N 5.144 125.154 119.914 0.160 0.000 2.357 84 V HA 0.340 4.460 4.120 -0.002 0.000 0.284 84 V C -0.243 175.951 176.094 0.168 0.000 1.018 84 V CA -0.727 61.677 62.300 0.175 0.000 0.841 84 V CB 1.042 32.917 31.823 0.088 0.000 0.991 84 V HN 0.956 nan 8.190 nan 0.000 0.437 85 N N 2.471 121.322 118.700 0.252 0.000 2.380 85 N HA 0.574 5.313 4.740 -0.002 0.000 0.290 85 N C 0.011 175.734 175.510 0.354 0.000 1.236 85 N CA -0.362 52.858 53.050 0.283 0.000 0.780 85 N CB 2.327 41.039 38.487 0.375 0.000 1.438 85 N HN 0.720 nan 8.380 nan 0.000 0.491 86 G N -0.420 108.567 108.800 0.312 0.000 2.395 86 G HA2 0.418 4.377 3.960 -0.002 0.000 0.283 86 G HA3 0.418 4.377 3.960 -0.002 0.000 0.283 86 G C -1.228 173.896 174.900 0.373 0.000 1.178 86 G CA -0.288 45.015 45.100 0.339 0.000 0.837 86 G HN 0.347 nan 8.290 nan 0.000 0.518 87 W N 2.509 123.952 121.300 0.237 0.000 3.372 87 W HA 0.282 4.942 4.660 -0.001 0.000 0.315 87 W C 0.007 176.683 176.519 0.262 0.000 1.223 87 W CA -0.727 56.753 57.345 0.225 0.000 1.202 87 W CB 1.654 31.259 29.460 0.243 0.000 1.367 87 W HN 0.845 nan 8.180 nan 0.000 0.531 88 Q N 2.820 122.814 119.800 0.323 0.000 2.386 88 Q HA 0.488 4.827 4.340 -0.002 0.000 0.282 88 Q C 0.061 176.331 176.000 0.450 0.000 1.050 88 Q CA 0.871 56.887 55.803 0.355 0.000 0.918 88 Q CB 1.206 30.060 28.738 0.193 0.000 1.266 88 Q HN 0.515 nan 8.270 nan 0.000 0.423 89 G N 0.654 109.667 108.800 0.355 0.000 2.494 89 G HA2 0.527 4.486 3.960 -0.002 0.000 0.308 89 G HA3 0.527 4.486 3.960 -0.002 0.000 0.308 89 G C -1.338 173.474 174.900 -0.146 0.000 1.263 89 G CA -0.211 44.891 45.100 0.003 0.000 0.840 89 G HN 0.982 nan 8.290 nan 0.000 0.479 90 T N -3.035 111.213 114.554 -0.509 0.000 2.903 90 T HA 0.668 5.018 4.350 -0.002 0.000 0.299 90 T C 1.236 175.626 174.700 -0.518 0.000 1.093 90 T CA 0.622 62.538 62.100 -0.308 0.000 1.002 90 T CB 1.606 70.415 68.868 -0.099 0.000 1.127 90 T HN 1.712 nan 8.240 nan 0.000 0.488 91 A N 0.687 123.329 122.820 -0.297 0.000 1.940 91 A HA 0.169 4.488 4.320 -0.002 0.000 0.219 91 A C 0.759 177.913 177.584 -0.717 0.000 1.176 91 A CA 1.098 52.829 52.037 -0.510 0.000 0.631 91 A CB -0.784 17.720 19.000 -0.826 0.000 0.814 91 A HN 0.739 nan 8.150 nan 0.000 0.446 92 F N -0.287 119.649 119.950 -0.023 0.000 2.879 92 F HA 0.290 4.816 4.527 -0.001 0.000 0.354 92 F C 0.819 176.572 175.800 -0.079 0.000 1.291 92 F CA -0.735 57.240 58.000 -0.041 0.000 1.238 92 F CB -0.285 38.701 39.000 -0.023 0.000 1.005 92 F HN -0.053 nan 8.300 nan 0.000 0.508 93 T N 0.140 114.671 114.554 -0.039 0.000 2.856 93 T HA 0.118 4.467 4.350 -0.002 0.000 0.306 93 T C 1.482 176.142 174.700 -0.067 0.000 1.062 93 T CA 0.625 62.679 62.100 -0.078 0.000 1.083 93 T CB 0.805 69.570 68.868 -0.170 0.000 0.984 93 T HN 0.500 nan 8.240 nan 0.000 0.542 94 T N 0.846 115.355 114.554 -0.075 0.000 3.086 94 T HA 0.167 4.517 4.350 -0.002 0.000 0.250 94 T C 0.767 175.396 174.700 -0.119 0.000 1.074 94 T CA -0.435 61.614 62.100 -0.085 0.000 0.988 94 T CB -0.178 68.652 68.868 -0.064 0.000 0.988 94 T HN 0.502 nan 8.240 nan 0.000 0.530 95 N N 3.811 122.420 118.700 -0.152 0.000 2.416 95 N HA 0.128 4.867 4.740 -0.002 0.000 0.271 95 N C -1.577 173.798 175.510 -0.226 0.000 1.245 95 N CA -2.174 50.736 53.050 -0.234 0.000 0.940 95 N CB 1.359 39.700 38.487 -0.242 0.000 1.175 95 N HN 0.112 nan 8.380 nan 0.000 0.483 96 P HA -0.099 nan 4.420 nan 0.000 0.230 96 P C 0.387 177.586 177.300 -0.168 0.000 1.158 96 P CA 1.178 64.199 63.100 -0.131 0.000 0.769 96 P CB -0.014 31.663 31.700 -0.038 0.000 0.807 97 H N -0.361 118.570 119.070 -0.231 0.000 2.489 97 H HA 0.009 4.564 4.556 -0.002 0.000 0.293 97 H C 1.470 176.658 175.328 -0.234 0.000 1.066 97 H CA 0.570 56.469 56.048 -0.249 0.000 1.305 97 H CB -0.009 29.621 29.762 -0.220 0.000 1.386 97 H HN 0.289 nan 8.280 nan 0.000 0.551 98 Q N 0.378 120.123 119.800 -0.092 0.000 2.189 98 Q HA 0.241 4.580 4.340 -0.002 0.000 0.223 98 Q C -0.543 175.396 176.000 -0.102 0.000 0.828 98 Q CA -0.157 55.682 55.803 0.059 0.000 0.967 98 Q CB 1.104 29.899 28.738 0.096 0.000 1.139 98 Q HN 0.331 nan 8.270 nan 0.000 0.497 99 L N 0.536 121.512 121.223 -0.412 0.000 2.295 99 L HA 0.478 4.817 4.340 -0.002 0.000 0.285 99 L C -1.171 175.351 176.870 -0.580 0.000 1.035 99 L CA -0.570 54.083 54.840 -0.311 0.000 0.806 99 L CB 0.840 42.782 42.059 -0.195 0.000 1.214 99 L HN 0.067 nan 8.230 nan 0.000 0.426 100 W N 1.440 122.833 121.300 0.155 0.000 2.830 100 W HA 0.374 5.033 4.660 -0.002 0.000 0.335 100 W C -0.380 176.292 176.519 0.255 0.000 1.043 100 W CA -0.519 56.932 57.345 0.177 0.000 1.239 100 W CB 2.113 31.653 29.460 0.134 0.000 1.378 100 W HN 0.256 nan 8.180 nan 0.000 0.456 101 T N 4.873 119.714 114.554 0.477 0.000 2.749 101 T HA 0.494 4.843 4.350 -0.002 0.000 0.295 101 T C -0.194 174.864 174.700 0.598 0.000 0.936 101 T CA -0.140 62.261 62.100 0.501 0.000 1.060 101 T CB 0.165 69.351 68.868 0.529 0.000 0.904 101 T HN 0.157 nan 8.240 nan 0.000 0.500 102 I N 4.063 124.925 120.570 0.487 0.000 2.382 102 I HA 0.474 4.643 4.170 -0.002 0.000 0.286 102 I C 0.056 176.352 176.117 0.299 0.000 1.002 102 I CA -0.687 60.795 61.300 0.304 0.000 1.135 102 I CB 1.265 39.111 38.000 -0.258 0.000 1.288 102 I HN 0.344 nan 8.210 nan 0.000 0.448 103 K N 4.790 125.469 120.400 0.466 0.000 2.508 103 K HA 0.474 4.793 4.320 -0.002 0.000 0.260 103 K C -0.939 175.833 176.600 0.286 0.000 0.949 103 K CA -1.192 55.247 56.287 0.253 0.000 0.834 103 K CB 2.218 34.541 32.500 -0.295 0.000 1.365 103 K HN 0.258 nan 8.250 nan 0.000 0.437 104 K N 1.577 121.932 120.400 -0.076 0.000 2.489 104 K HA 0.025 4.344 4.320 -0.002 0.000 0.278 104 K C 0.188 176.767 176.600 -0.034 0.000 1.000 104 K CA 0.294 56.390 56.287 -0.318 0.000 1.012 104 K CB 0.524 32.824 32.500 -0.333 0.000 0.903 104 K HN 0.837 nan 8.250 nan 0.000 0.485 105 S N 1.473 117.161 115.700 -0.020 0.000 2.569 105 S HA 0.001 4.470 4.470 -0.002 0.000 0.274 105 S C 1.163 175.749 174.600 -0.024 0.000 1.353 105 S CA 0.120 58.331 58.200 0.017 0.000 1.023 105 S CB 1.028 64.207 63.200 -0.035 0.000 0.876 105 S HN 0.664 nan 8.310 nan 0.000 0.540 106 S N 1.460 117.157 115.700 -0.006 0.000 4.158 106 S HA -0.350 4.119 4.470 -0.002 0.000 0.537 106 S C 1.050 175.633 174.600 -0.028 0.000 1.791 106 S CA 2.200 60.390 58.200 -0.017 0.000 4.169 106 S CB -2.198 60.988 63.200 -0.023 0.000 0.780 106 S HN 1.183 nan 8.310 nan 0.000 0.454 107 D N 1.715 122.093 120.400 -0.037 0.000 2.392 107 D HA 0.301 4.940 4.640 -0.002 0.000 0.228 107 D C 1.345 177.634 176.300 -0.018 0.000 1.003 107 D CA 1.619 55.606 54.000 -0.021 0.000 0.917 107 D CB -1.000 39.794 40.800 -0.009 0.000 0.890 107 D HN 1.245 nan 8.370 nan 0.000 0.532 108 G N -1.198 107.574 108.800 -0.046 0.000 2.196 108 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.268 108 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.268 108 G C 1.142 175.995 174.900 -0.078 0.000 0.975 108 G CA 1.131 46.193 45.100 -0.063 0.000 0.648 108 G HN 0.464 nan 8.290 nan 0.000 0.538 109 T N -0.375 114.152 114.554 -0.044 0.000 3.138 109 T HA 0.329 4.678 4.350 -0.002 0.000 0.245 109 T C 1.667 176.378 174.700 0.018 0.000 0.982 109 T CA 1.094 63.213 62.100 0.031 0.000 1.134 109 T CB 0.007 68.972 68.868 0.163 0.000 1.032 109 T HN 1.079 nan 8.240 nan 0.000 0.442 110 S N 0.666 116.365 115.700 -0.003 0.000 2.624 110 S HA 0.518 4.987 4.470 -0.002 0.000 0.263 110 S C -0.858 173.664 174.600 -0.130 0.000 1.287 110 S CA -0.610 57.532 58.200 -0.098 0.000 0.990 110 S CB 0.250 63.143 63.200 -0.511 0.000 0.950 110 S HN 0.341 nan 8.310 nan 0.000 0.561 111 Y N -0.231 120.150 120.300 0.135 0.000 2.567 111 Y HA 0.549 5.098 4.550 -0.002 0.000 0.333 111 Y C 0.591 176.663 175.900 0.287 0.000 1.106 111 Y CA -1.067 57.139 58.100 0.177 0.000 1.157 111 Y CB 1.632 40.111 38.460 0.032 0.000 1.277 111 Y HN 0.536 nan 8.280 nan 0.000 0.490 112 K N 2.028 122.758 120.400 0.550 0.000 2.203 112 K HA 0.622 4.941 4.320 -0.002 0.000 0.251 112 K C -1.426 175.523 176.600 0.583 0.000 0.944 112 K CA -0.706 55.883 56.287 0.503 0.000 0.829 112 K CB 1.978 34.604 32.500 0.210 0.000 1.125 112 K HN 0.498 nan 8.250 nan 0.000 0.430 113 I N 2.048 122.926 120.570 0.512 0.000 2.382 113 I HA 0.201 4.370 4.170 -0.002 0.000 0.285 113 I C -0.390 175.961 176.117 0.389 0.000 1.007 113 I CA -0.633 60.899 61.300 0.387 0.000 1.142 113 I CB 1.555 39.600 38.000 0.076 0.000 1.289 113 I HN 0.452 nan 8.210 nan 0.000 0.453 114 Q N 6.447 126.421 119.800 0.290 0.000 2.316 114 Q HA 0.279 4.618 4.340 -0.002 0.000 0.264 114 Q C -0.616 175.460 176.000 0.127 0.000 0.987 114 Q CA -0.689 55.026 55.803 -0.146 0.000 0.852 114 Q CB 1.690 30.085 28.738 -0.572 0.000 1.287 114 Q HN 0.654 nan 8.270 nan 0.000 0.448 115 N N 3.351 122.018 118.700 -0.054 0.000 2.468 115 N HA -0.090 4.649 4.740 -0.002 0.000 0.265 115 N C 0.288 175.648 175.510 -0.250 0.000 1.199 115 N CA 0.263 53.049 53.050 -0.439 0.000 0.928 115 N CB 0.488 38.636 38.487 -0.565 0.000 1.059 115 N HN 0.745 nan 8.380 nan 0.000 0.467 116 Y N 3.986 124.094 120.300 -0.319 0.000 2.256 116 Y HA -0.091 4.458 4.550 -0.002 0.000 0.288 116 Y C 1.925 177.727 175.900 -0.162 0.000 1.155 116 Y CA 2.189 60.184 58.100 -0.175 0.000 1.203 116 Y CB -0.157 38.210 38.460 -0.154 0.000 0.980 116 Y HN 0.679 nan 8.280 nan 0.000 0.530 117 G N -1.619 107.059 108.800 -0.203 0.000 2.447 117 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.211 117 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.211 117 G C 1.774 176.554 174.900 -0.201 0.000 1.184 117 G CA 0.711 45.694 45.100 -0.195 0.000 0.813 117 G HN 0.454 nan 8.290 nan 0.000 0.540 118 S N -0.448 115.135 115.700 -0.194 0.000 2.446 118 S HA 0.074 4.543 4.470 -0.002 0.000 0.225 118 S C 1.481 175.973 174.600 -0.180 0.000 1.016 118 S CA 1.405 59.506 58.200 -0.165 0.000 0.943 118 S CB 0.087 63.201 63.200 -0.143 0.000 0.786 118 S HN 0.209 nan 8.310 nan 0.000 0.508 119 K N 1.049 121.307 120.400 -0.237 0.000 3.500 119 K HA -0.126 4.193 4.320 -0.002 0.000 0.313 119 K C 0.379 176.750 176.600 -0.382 0.000 1.338 119 K CA 1.445 57.562 56.287 -0.284 0.000 0.963 119 K CB -3.109 29.280 32.500 -0.185 0.000 1.267 119 K HN 0.857 nan 8.250 nan 0.000 0.448 120 T N -1.982 112.407 114.554 -0.276 0.000 2.874 120 T HA 0.682 5.031 4.350 -0.002 0.000 0.281 120 T C 0.386 174.934 174.700 -0.254 0.000 0.994 120 T CA -0.671 61.324 62.100 -0.174 0.000 1.015 120 T CB 0.928 69.794 68.868 -0.004 0.000 1.028 120 T HN 0.037 nan 8.240 nan 0.000 0.523 121 F N -0.157 119.855 119.950 0.103 0.000 2.507 121 F HA 0.522 5.048 4.527 -0.002 0.000 0.327 121 F C 0.183 176.119 175.800 0.226 0.000 1.068 121 F CA -1.274 56.801 58.000 0.125 0.000 0.965 121 F CB 1.686 40.699 39.000 0.021 0.000 1.192 121 F HN 0.329 nan 8.300 nan 0.000 0.476 122 V N 2.182 122.339 119.914 0.405 0.000 2.479 122 V HA 0.049 4.168 4.120 -0.002 0.000 0.281 122 V C -0.250 176.120 176.094 0.459 0.000 1.031 122 V CA 0.173 62.627 62.300 0.256 0.000 1.038 122 V CB 0.385 32.129 31.823 -0.133 0.000 0.981 122 V HN 0.620 nan 8.190 nan 0.000 0.478 123 D N 4.385 125.022 120.400 0.396 0.000 2.593 123 D HA 0.251 4.890 4.640 -0.002 0.000 0.251 123 D C -0.875 175.597 176.300 0.286 0.000 1.140 123 D CA -0.670 53.530 54.000 0.334 0.000 0.855 123 D CB 2.215 43.176 40.800 0.269 0.000 1.267 123 D HN 0.409 nan 8.370 nan 0.000 0.532 124 L N 5.497 126.861 121.223 0.235 0.000 2.363 124 L HA 0.174 4.513 4.340 -0.002 0.000 0.286 124 L C -0.541 176.222 176.870 -0.178 0.000 1.106 124 L CA -0.230 54.659 54.840 0.081 0.000 0.859 124 L CB 0.613 42.667 42.059 -0.008 0.000 1.223 124 L HN 0.165 nan 8.230 nan 0.000 0.446 125 V N 6.992 126.833 119.914 -0.121 0.000 2.509 125 V HA 0.006 4.125 4.120 -0.002 0.000 0.297 125 V C 0.934 176.801 176.094 -0.377 0.000 1.014 125 V CA 0.174 62.322 62.300 -0.253 0.000 1.127 125 V CB -0.225 31.569 31.823 -0.048 0.000 0.925 125 V HN 1.022 nan 8.190 nan 0.000 0.480 126 N N 3.316 121.661 118.700 -0.592 0.000 2.828 126 N HA -0.204 4.535 4.740 -0.002 0.000 0.248 126 N C 1.111 176.167 175.510 -0.756 0.000 1.044 126 N CA 1.441 54.162 53.050 -0.549 0.000 0.851 126 N CB -1.314 37.030 38.487 -0.237 0.000 1.136 126 N HN 1.515 nan 8.380 nan 0.000 0.572 127 G N 0.629 108.711 108.800 -1.196 0.000 2.283 127 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.280 127 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.280 127 G C -0.303 174.426 174.900 -0.284 0.000 1.029 127 G CA 0.581 45.303 45.100 -0.630 0.000 0.840 127 G HN 0.653 nan 8.290 nan 0.000 0.505 128 D N 0.535 120.786 120.400 -0.248 0.000 2.346 128 D HA 0.362 5.001 4.640 -0.002 0.000 0.260 128 D C 1.704 177.948 176.300 -0.095 0.000 1.252 128 D CA 0.450 54.366 54.000 -0.139 0.000 0.895 128 D CB 0.443 41.176 40.800 -0.113 0.000 1.097 128 D HN 0.331 nan 8.370 nan 0.000 0.489 129 S N 1.491 117.142 115.700 -0.081 0.000 2.631 129 S HA 0.026 4.495 4.470 -0.002 0.000 0.217 129 S C 0.700 175.246 174.600 -0.089 0.000 0.958 129 S CA -0.488 57.675 58.200 -0.061 0.000 0.920 129 S CB -0.437 62.732 63.200 -0.052 0.000 0.776 129 S HN 0.362 nan 8.310 nan 0.000 0.517 130 S N 1.409 117.044 115.700 -0.108 0.000 2.593 130 S HA 0.303 4.772 4.470 -0.002 0.000 0.269 130 S C -0.475 173.974 174.600 -0.252 0.000 1.334 130 S CA -0.753 57.349 58.200 -0.164 0.000 1.015 130 S CB 0.245 63.364 63.200 -0.136 0.000 0.912 130 S HN 0.233 nan 8.310 nan 0.000 0.541 131 D N 0.961 121.081 120.400 -0.467 0.000 2.417 131 D HA 0.422 5.061 4.640 -0.002 0.000 0.250 131 D C 1.344 177.230 176.300 -0.689 0.000 1.166 131 D CA 1.602 55.019 54.000 -0.972 0.000 0.881 131 D CB 0.640 40.428 40.800 -1.686 0.000 1.164 131 D HN 1.001 nan 8.370 nan 0.000 0.467 132 G N 1.583 110.211 108.800 -0.287 0.000 2.157 132 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.248 132 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.248 132 G C 0.537 175.493 174.900 0.095 0.000 0.979 132 G CA 0.131 45.321 45.100 0.150 0.000 0.650 132 G HN 0.837 nan 8.290 nan 0.000 0.529 133 A N 0.148 122.989 122.820 0.036 0.000 2.531 133 A HA 0.489 4.808 4.320 -0.002 0.000 0.236 133 A C 0.838 178.474 177.584 0.086 0.000 1.062 133 A CA 1.045 53.103 52.037 0.035 0.000 0.760 133 A CB 0.254 19.254 19.000 0.001 0.000 0.995 133 A HN 0.764 nan 8.150 nan 0.000 0.501 134 K N 2.039 122.482 120.400 0.072 0.000 2.412 134 K HA 0.295 4.614 4.320 -0.002 0.000 0.281 134 K C -0.839 175.830 176.600 0.115 0.000 1.027 134 K CA 0.254 56.600 56.287 0.099 0.000 0.989 134 K CB 0.102 32.661 32.500 0.099 0.000 0.935 134 K HN 0.602 nan 8.250 nan 0.000 0.475 135 I N 3.499 124.146 120.570 0.128 0.000 2.404 135 I HA 0.426 4.595 4.170 -0.002 0.000 0.293 135 I C -0.257 175.951 176.117 0.152 0.000 0.992 135 I CA -0.552 60.830 61.300 0.137 0.000 1.149 135 I CB 1.834 39.880 38.000 0.076 0.000 1.315 135 I HN 0.745 nan 8.210 nan 0.000 0.446 136 A N 4.117 127.065 122.820 0.213 0.000 2.569 136 A HA 0.820 5.139 4.320 -0.002 0.000 0.290 136 A C -0.350 177.416 177.584 0.304 0.000 1.136 136 A CA -0.642 51.547 52.037 0.253 0.000 0.710 136 A CB 1.282 20.468 19.000 0.310 0.000 1.303 136 A HN 0.736 nan 8.150 nan 0.000 0.413 137 G N -0.246 108.715 108.800 0.269 0.000 2.403 137 G HA2 0.467 4.426 3.960 -0.002 0.000 0.259 137 G HA3 0.467 4.426 3.960 -0.002 0.000 0.259 137 G C -0.643 174.440 174.900 0.305 0.000 1.244 137 G CA -0.018 45.244 45.100 0.269 0.000 0.849 137 G HN 0.589 nan 8.290 nan 0.000 0.532 138 W N 1.551 122.935 121.300 0.141 0.000 3.256 138 W HA 0.316 4.975 4.660 -0.002 0.000 0.324 138 W C -0.189 176.419 176.519 0.149 0.000 1.196 138 W CA -0.601 56.821 57.345 0.128 0.000 1.206 138 W CB 1.772 31.314 29.460 0.137 0.000 1.385 138 W HN 0.541 nan 8.180 nan 0.000 0.522 139 T N 2.968 117.664 114.554 0.237 0.000 2.923 139 T HA 0.380 4.729 4.350 -0.002 0.000 0.304 139 T C 0.407 175.345 174.700 0.398 0.000 1.044 139 T CA 1.210 63.467 62.100 0.261 0.000 1.141 139 T CB 0.541 69.492 68.868 0.138 0.000 1.023 139 T HN 0.615 nan 8.240 nan 0.000 0.533 140 G N 1.396 110.405 108.800 0.349 0.000 2.488 140 G HA2 0.629 4.588 3.960 -0.002 0.000 0.301 140 G HA3 0.629 4.588 3.960 -0.002 0.000 0.301 140 G C -0.795 174.135 174.900 0.050 0.000 1.339 140 G CA -0.414 44.766 45.100 0.133 0.000 0.803 140 G HN 0.878 nan 8.290 nan 0.000 0.482 141 T N -3.037 111.375 114.554 -0.236 0.000 2.908 141 T HA 0.425 4.774 4.350 -0.002 0.000 0.290 141 T C 0.336 174.814 174.700 -0.369 0.000 1.034 141 T CA -0.592 61.421 62.100 -0.145 0.000 1.010 141 T CB 2.072 70.936 68.868 -0.007 0.000 1.068 141 T HN 0.560 nan 8.240 nan 0.000 0.481 142 W N 0.288 121.567 121.300 -0.035 0.000 2.392 142 W HA 0.032 4.691 4.660 -0.002 0.000 0.279 142 W C 1.861 178.335 176.519 -0.076 0.000 1.225 142 W CA 0.581 57.914 57.345 -0.019 0.000 1.233 142 W CB 0.275 29.816 29.460 0.135 0.000 1.122 142 W HN 0.726 nan 8.180 nan 0.000 0.561 143 D N -0.248 120.242 120.400 0.150 0.000 2.433 143 D HA -0.019 4.620 4.640 -0.002 0.000 0.211 143 D C 0.385 176.680 176.300 -0.007 0.000 1.114 143 D CA 0.118 54.163 54.000 0.076 0.000 0.837 143 D CB 0.188 41.035 40.800 0.079 0.000 0.984 143 D HN 0.305 nan 8.370 nan 0.000 0.505 144 E N -0.932 119.230 120.200 -0.063 0.000 2.392 144 E HA 0.293 4.642 4.350 -0.002 0.000 0.259 144 E C 1.014 177.542 176.600 -0.120 0.000 1.108 144 E CA -0.217 56.126 56.400 -0.095 0.000 0.916 144 E CB 0.834 30.462 29.700 -0.120 0.000 0.989 144 E HN -0.085 nan 8.360 nan 0.000 0.432 145 G N 1.664 110.394 108.800 -0.118 0.000 2.813 145 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.209 145 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.209 145 G C 0.663 175.455 174.900 -0.181 0.000 1.150 145 G CA -0.224 44.800 45.100 -0.127 0.000 0.785 145 G HN 0.608 nan 8.290 nan 0.000 0.535 146 N N 1.604 120.171 118.700 -0.221 0.000 2.347 146 N HA 0.027 4.766 4.740 -0.002 0.000 0.278 146 N C -1.400 173.915 175.510 -0.324 0.000 1.367 146 N CA -1.284 51.580 53.050 -0.310 0.000 0.898 146 N CB 1.272 39.566 38.487 -0.320 0.000 1.203 146 N HN 0.006 nan 8.380 nan 0.000 0.491 147 P HA -0.081 nan 4.420 nan 0.000 0.226 147 P C 0.327 177.467 177.300 -0.268 0.000 1.153 147 P CA 1.207 64.144 63.100 -0.272 0.000 0.777 147 P CB 0.042 31.633 31.700 -0.181 0.000 0.794 148 H N -0.761 118.111 119.070 -0.329 0.000 2.491 148 H HA 0.029 4.584 4.556 -0.001 0.000 0.290 148 H C 1.171 176.280 175.328 -0.364 0.000 1.050 148 H CA 0.531 56.370 56.048 -0.348 0.000 1.309 148 H CB -0.056 29.533 29.762 -0.288 0.000 1.392 148 H HN 0.289 nan 8.280 nan 0.000 0.554 149 Q N 0.455 120.135 119.800 -0.201 0.000 2.179 149 Q HA 0.180 4.519 4.340 -0.002 0.000 0.213 149 Q C -0.331 175.560 176.000 -0.181 0.000 0.833 149 Q CA -0.034 55.731 55.803 -0.064 0.000 0.990 149 Q CB 0.996 29.700 28.738 -0.057 0.000 1.132 149 Q HN 0.234 nan 8.270 nan 0.000 0.493 150 K N 0.520 120.606 120.400 -0.524 0.000 2.244 150 K HA 0.419 4.738 4.320 -0.002 0.000 0.260 150 K C -1.525 174.612 176.600 -0.772 0.000 0.951 150 K CA -0.342 55.686 56.287 -0.432 0.000 0.826 150 K CB 1.170 33.447 32.500 -0.373 0.000 1.108 150 K HN -0.035 nan 8.250 nan 0.000 0.433 151 W N 2.369 123.603 121.300 -0.109 0.000 3.042 151 W HA 0.268 4.927 4.660 -0.002 0.000 0.337 151 W C -0.980 175.532 176.519 -0.010 0.000 1.086 151 W CA -0.711 56.572 57.345 -0.104 0.000 1.236 151 W CB 0.703 30.133 29.460 -0.051 0.000 1.381 151 W HN 0.407 nan 8.180 nan 0.000 0.472 152 Y N 2.405 122.893 120.300 0.314 0.000 2.496 152 Y HA 0.196 4.745 4.550 -0.002 0.000 0.334 152 Y C 0.215 176.256 175.900 0.235 0.000 1.080 152 Y CA -0.275 58.006 58.100 0.301 0.000 1.355 152 Y CB 0.077 38.643 38.460 0.175 0.000 1.193 152 Y HN 0.201 nan 8.280 nan 0.000 0.523 153 F N 3.284 123.419 119.950 0.308 0.000 2.406 153 F HA 0.161 4.687 4.527 -0.001 0.000 0.358 153 F C 0.570 176.553 175.800 0.306 0.000 1.161 153 F CA -0.865 57.184 58.000 0.083 0.000 1.185 153 F CB -0.029 38.666 39.000 -0.510 0.000 1.421 153 F HN 0.438 nan 8.300 nan 0.000 0.576 154 N N 3.863 122.779 118.700 0.360 0.000 2.402 154 N HA 0.001 4.740 4.740 -0.002 0.000 0.259 154 N C 0.059 175.739 175.510 0.284 0.000 1.167 154 N CA -0.118 53.097 53.050 0.276 0.000 0.949 154 N CB 0.217 38.810 38.487 0.177 0.000 1.212 154 N HN 0.448 nan 8.380 nan 0.000 0.493 155 R N 4.000 124.647 120.500 0.245 0.000 2.421 155 R HA 0.048 4.387 4.340 -0.002 0.000 0.305 155 R C 0.800 177.105 176.300 0.007 0.000 1.039 155 R CA 0.012 56.119 56.100 0.012 0.000 1.003 155 R CB 0.438 30.794 30.300 0.093 0.000 0.959 155 R HN 0.488 nan 8.270 nan 0.000 0.427 156 M N 1.879 121.426 119.600 -0.089 0.000 2.382 156 M HA 0.068 4.547 4.480 -0.002 0.000 0.247 156 M C 0.218 176.524 176.300 0.011 0.000 1.104 156 M CA 0.438 55.745 55.300 0.011 0.000 1.030 156 M CB -0.141 32.414 32.600 -0.073 0.000 1.424 156 M HN 0.575 nan 8.290 nan 0.000 0.486 157 S N 0.320 115.984 115.700 -0.060 0.000 2.671 157 S HA 0.829 5.298 4.470 -0.002 0.000 0.299 157 S C -0.299 174.152 174.600 -0.250 0.000 1.116 157 S CA -0.757 57.343 58.200 -0.167 0.000 0.912 157 S CB 2.587 65.714 63.200 -0.121 0.000 1.130 157 S HN 0.105 nan 8.310 nan 0.000 0.501 158 V N -0.496 119.285 119.914 -0.222 0.000 2.914 158 V HA 0.902 5.021 4.120 -0.002 0.000 0.314 158 V C 0.110 176.273 176.094 0.116 0.000 1.084 158 V CA -0.530 61.700 62.300 -0.118 0.000 0.963 158 V CB 1.184 32.830 31.823 -0.296 0.000 1.025 158 V HN 1.280 nan 8.190 nan 0.000 0.432 159 S N 2.043 117.825 115.700 0.136 0.000 2.632 159 S HA 0.310 4.779 4.470 -0.002 0.000 0.267 159 S C 1.184 175.977 174.600 0.322 0.000 1.276 159 S CA 0.251 58.587 58.200 0.227 0.000 0.998 159 S CB 1.130 64.432 63.200 0.169 0.000 0.953 159 S HN 1.027 nan 8.310 nan 0.000 0.547 160 S N 1.612 117.576 115.700 0.441 0.000 2.372 160 S HA -0.208 4.261 4.470 -0.002 0.000 0.227 160 S C 2.258 177.043 174.600 0.308 0.000 1.044 160 S CA 1.595 60.083 58.200 0.479 0.000 1.050 160 S CB -1.261 62.190 63.200 0.418 0.000 0.901 160 S HN 0.949 nan 8.310 nan 0.000 0.447 161 A N 1.384 124.335 122.820 0.218 0.000 1.883 161 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 161 A C 2.046 179.707 177.584 0.127 0.000 1.186 161 A CA 1.800 53.933 52.037 0.160 0.000 0.624 161 A CB -0.685 18.391 19.000 0.127 0.000 0.822 161 A HN 0.578 nan 8.150 nan 0.000 0.444 162 E N -0.331 119.929 120.200 0.100 0.000 2.110 162 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 162 E C 2.306 178.895 176.600 -0.018 0.000 0.988 162 E CA 0.996 57.420 56.400 0.040 0.000 0.804 162 E CB -0.300 29.414 29.700 0.024 0.000 0.745 162 E HN 0.629 nan 8.360 nan 0.000 0.458 163 A N 1.186 123.989 122.820 -0.028 0.000 1.858 163 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 163 A C 2.131 179.717 177.584 0.003 0.000 1.190 163 A CA 1.220 53.166 52.037 -0.151 0.000 0.617 163 A CB -0.385 18.427 19.000 -0.313 0.000 0.827 163 A HN 0.095 nan 8.150 nan 0.000 0.443 164 Q N -0.349 119.566 119.800 0.191 0.000 2.077 164 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 164 Q C 2.440 178.549 176.000 0.181 0.000 0.989 164 Q CA 1.894 57.870 55.803 0.288 0.000 0.853 164 Q CB -0.945 27.976 28.738 0.304 0.000 0.907 164 Q HN 0.661 nan 8.270 nan 0.000 0.418 165 A N 0.914 123.798 122.820 0.107 0.000 1.940 165 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 165 A C 2.325 179.908 177.584 -0.002 0.000 1.176 165 A CA 2.056 54.131 52.037 0.062 0.000 0.631 165 A CB -0.664 18.366 19.000 0.050 0.000 0.814 165 A HN 0.384 nan 8.150 nan 0.000 0.446 166 A N -0.232 122.558 122.820 -0.050 0.000 1.930 166 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 166 A C 2.089 179.569 177.584 -0.173 0.000 1.175 166 A CA 1.453 53.421 52.037 -0.114 0.000 0.627 166 A CB -0.533 18.369 19.000 -0.163 0.000 0.815 166 A HN 0.499 nan 8.150 nan 0.000 0.443 167 I N -0.336 120.117 120.570 -0.195 0.000 2.353 167 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 167 I C 2.869 178.730 176.117 -0.426 0.000 1.119 167 I CA 0.849 61.917 61.300 -0.388 0.000 1.417 167 I CB -0.257 37.477 38.000 -0.443 0.000 1.078 167 I HN 0.331 nan 8.210 nan 0.000 0.421 168 A N 1.704 124.413 122.820 -0.186 0.000 1.972 168 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 168 A C 2.229 179.781 177.584 -0.054 0.000 1.169 168 A CA 1.548 53.566 52.037 -0.032 0.000 0.635 168 A CB -0.579 18.510 19.000 0.148 0.000 0.810 168 A HN 0.568 nan 8.150 nan 0.000 0.446 169 R N -0.622 119.830 120.500 -0.079 0.000 2.359 169 R HA 0.156 4.495 4.340 -0.002 0.000 0.231 169 R C 0.067 176.313 176.300 -0.090 0.000 0.913 169 R CA -0.127 55.938 56.100 -0.059 0.000 1.075 169 R CB -0.338 29.939 30.300 -0.039 0.000 1.087 169 R HN 0.357 nan 8.270 nan 0.000 0.515 170 N N 2.208 120.817 118.700 -0.151 0.000 2.426 170 N HA 0.135 4.874 4.740 -0.002 0.000 0.275 170 N C -1.793 173.611 175.510 -0.176 0.000 1.019 170 N CA -1.813 51.153 53.050 -0.140 0.000 0.941 170 N CB 1.857 40.234 38.487 -0.184 0.000 1.123 170 N HN -0.037 nan 8.380 nan 0.000 0.486 171 P HA -0.023 nan 4.420 nan 0.000 0.233 171 P C -0.021 176.990 177.300 -0.481 0.000 1.167 171 P CA 1.144 64.083 63.100 -0.268 0.000 0.770 171 P CB 0.193 31.716 31.700 -0.296 0.000 0.837 172 H N -0.987 117.954 119.070 -0.214 0.000 2.586 172 H HA 0.311 4.866 4.556 -0.002 0.000 0.273 172 H C 0.691 175.801 175.328 -0.363 0.000 0.997 172 H CA -0.036 55.855 56.048 -0.262 0.000 1.177 172 H CB -0.031 29.533 29.762 -0.331 0.000 1.471 172 H HN 0.107 nan 8.280 nan 0.000 0.538 173 I N 2.049 122.346 120.570 -0.455 0.000 2.382 173 I HA 0.245 4.414 4.170 -0.002 0.000 0.285 173 I C -0.389 175.412 176.117 -0.528 0.000 1.007 173 I CA -0.520 60.536 61.300 -0.407 0.000 1.142 173 I CB 0.855 38.593 38.000 -0.437 0.000 1.289 173 I HN 0.280 nan 8.210 nan 0.000 0.453 174 H N 3.307 122.433 119.070 0.093 0.000 2.869 174 H HA 0.679 5.234 4.556 -0.002 0.000 0.342 174 H C 0.615 176.100 175.328 0.262 0.000 1.250 174 H CA 0.203 56.360 56.048 0.180 0.000 1.217 174 H CB 1.763 31.603 29.762 0.131 0.000 1.917 174 H HN 0.739 nan 8.280 nan 0.000 0.586 175 G N 0.045 109.080 108.800 0.390 0.000 2.531 175 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.274 175 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.274 175 G C -0.539 174.520 174.900 0.266 0.000 1.159 175 G CA 0.170 45.447 45.100 0.296 0.000 0.969 175 G HN 0.689 nan 8.290 nan 0.000 0.554 176 T N 1.594 116.297 114.554 0.248 0.000 2.767 176 T HA 0.617 4.966 4.350 -0.002 0.000 0.288 176 T C -0.502 174.367 174.700 0.282 0.000 0.963 176 T CA 0.807 63.008 62.100 0.167 0.000 1.019 176 T CB 0.951 69.911 68.868 0.154 0.000 0.923 176 T HN 1.186 nan 8.240 nan 0.000 0.468 177 Y N 0.529 120.931 120.300 0.170 0.000 2.470 177 Y HA 0.838 5.387 4.550 -0.002 0.000 0.341 177 Y C -0.615 175.403 175.900 0.196 0.000 1.021 177 Y CA -1.402 56.818 58.100 0.201 0.000 1.025 177 Y CB 1.663 40.226 38.460 0.171 0.000 1.266 177 Y HN 0.599 nan 8.280 nan 0.000 0.448 178 R N 1.503 122.190 120.500 0.311 0.000 2.687 178 R HA 0.574 4.913 4.340 -0.002 0.000 0.265 178 R C -1.144 175.073 176.300 -0.139 0.000 1.048 178 R CA -0.739 55.433 56.100 0.120 0.000 0.884 178 R CB 2.080 32.411 30.300 0.052 0.000 1.258 178 R HN 1.173 nan 8.270 nan 0.000 0.469 179 G N 1.204 109.731 108.800 -0.455 0.000 2.356 179 G HA2 0.163 4.122 3.960 -0.002 0.000 0.298 179 G HA3 0.163 4.122 3.960 -0.002 0.000 0.298 179 G C 0.031 174.839 174.900 -0.153 0.000 1.145 179 G CA -0.305 44.313 45.100 -0.802 0.000 0.850 179 G HN 0.699 nan 8.290 nan 0.000 0.487 180 Y N 3.137 123.363 120.300 -0.123 0.000 2.097 180 Y HA -0.036 4.513 4.550 -0.002 0.000 0.282 180 Y C 1.557 177.477 175.900 0.034 0.000 1.152 180 Y CA 0.898 58.986 58.100 -0.020 0.000 1.136 180 Y CB -0.209 38.252 38.460 0.001 0.000 0.975 180 Y HN 0.378 nan 8.280 nan 0.000 0.498 181 I N 2.382 122.995 120.570 0.072 0.000 2.683 181 I HA -0.116 4.054 4.170 -0.002 0.000 0.286 181 I C -0.431 175.678 176.117 -0.013 0.000 1.175 181 I CA 0.426 61.722 61.300 -0.008 0.000 1.429 181 I CB 0.259 38.333 38.000 0.124 0.000 1.371 181 I HN 0.101 nan 8.210 nan 0.000 0.569 182 L N 6.640 127.816 121.223 -0.078 0.000 2.325 182 L HA 0.155 4.494 4.340 -0.002 0.000 0.284 182 L C 0.281 177.173 176.870 0.035 0.000 1.089 182 L CA -0.141 54.683 54.840 -0.026 0.000 0.836 182 L CB -0.081 41.941 42.059 -0.061 0.000 1.184 182 L HN 0.681 nan 8.230 nan 0.000 0.444 183 D N 2.908 123.361 120.400 0.088 0.000 2.737 183 D HA -0.132 4.507 4.640 -0.002 0.000 0.238 183 D C 0.443 176.809 176.300 0.111 0.000 1.157 183 D CA 0.951 55.022 54.000 0.118 0.000 0.694 183 D CB -0.242 40.612 40.800 0.090 0.000 1.021 183 D HN 0.736 nan 8.370 nan 0.000 0.420 184 G N 0.832 109.716 108.800 0.139 0.000 2.572 184 G HA2 0.445 4.404 3.960 -0.002 0.000 0.261 184 G HA3 0.445 4.404 3.960 -0.002 0.000 0.261 184 G C -0.357 174.492 174.900 -0.084 0.000 1.197 184 G CA -0.471 44.587 45.100 -0.070 0.000 0.870 184 G HN 0.252 nan 8.290 nan 0.000 0.548 185 E N -0.518 119.550 120.200 -0.220 0.000 2.176 185 E HA 0.503 4.852 4.350 -0.002 0.000 0.267 185 E C -1.666 174.825 176.600 -0.182 0.000 0.893 185 E CA -0.643 55.717 56.400 -0.067 0.000 0.761 185 E CB 0.958 30.686 29.700 0.046 0.000 1.133 185 E HN 0.380 nan 8.360 nan 0.000 0.409 186 Y N 3.473 123.864 120.300 0.152 0.000 2.328 186 Y HA 0.334 4.883 4.550 -0.002 0.000 0.336 186 Y C -0.367 175.591 175.900 0.096 0.000 0.960 186 Y CA -1.239 56.976 58.100 0.191 0.000 1.134 186 Y CB 1.296 39.937 38.460 0.303 0.000 1.166 186 Y HN 0.444 nan 8.280 nan 0.000 0.464 187 L N 5.043 126.439 121.223 0.287 0.000 2.500 187 L HA 0.235 4.574 4.340 -0.002 0.000 0.272 187 L C -0.616 176.365 176.870 0.185 0.000 1.149 187 L CA 0.102 55.042 54.840 0.167 0.000 0.897 187 L CB 0.017 42.179 42.059 0.173 0.000 1.178 187 L HN 0.445 nan 8.230 nan 0.000 0.473 188 V N 7.362 127.287 119.914 0.019 0.000 2.427 188 V HA 0.147 4.266 4.120 -0.002 0.000 0.268 188 V C 0.616 176.761 176.094 0.085 0.000 1.046 188 V CA -0.470 61.828 62.300 -0.004 0.000 0.970 188 V CB 0.622 32.292 31.823 -0.256 0.000 1.001 188 V HN 0.576 nan 8.190 nan 0.000 0.476 189 L N 7.925 129.243 121.223 0.158 0.000 2.380 189 L HA 0.299 4.638 4.340 -0.002 0.000 0.273 189 L C -1.947 174.972 176.870 0.083 0.000 1.138 189 L CA -1.616 53.315 54.840 0.151 0.000 0.832 189 L CB 0.750 42.947 42.059 0.229 0.000 1.124 189 L HN 0.418 nan 8.230 nan 0.000 0.454 190 P HA 0.001 nan 4.420 nan 0.000 0.265 190 P C -0.002 177.317 177.300 0.032 0.000 1.187 190 P CA -0.037 63.071 63.100 0.013 0.000 0.766 190 P CB 0.433 32.135 31.700 0.003 0.000 0.820 191 N N 1.862 120.540 118.700 -0.037 0.000 2.223 191 N HA -0.160 4.579 4.740 -0.002 0.000 0.185 191 N C 1.701 177.256 175.510 0.076 0.000 1.016 191 N CA 1.528 54.553 53.050 -0.042 0.000 0.863 191 N CB -0.834 37.399 38.487 -0.423 0.000 0.983 191 N HN 0.444 nan 8.380 nan 0.000 0.429 192 A N 0.606 123.444 122.820 0.030 0.000 1.883 192 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 192 A C 2.365 180.008 177.584 0.098 0.000 1.186 192 A CA 2.223 54.299 52.037 0.066 0.000 0.624 192 A CB -1.119 17.904 19.000 0.039 0.000 0.822 192 A HN 0.334 nan 8.150 nan 0.000 0.444 193 T N -1.327 113.270 114.554 0.073 0.000 2.812 193 T HA -0.060 4.289 4.350 -0.002 0.000 0.264 193 T C 1.624 176.289 174.700 -0.059 0.000 1.042 193 T CA 1.307 63.414 62.100 0.011 0.000 1.140 193 T CB -0.364 68.495 68.868 -0.015 0.000 0.870 193 T HN 0.410 nan 8.240 nan 0.000 0.445 194 F N 1.954 121.830 119.950 -0.123 0.000 2.134 194 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 194 F C 2.584 178.333 175.800 -0.085 0.000 1.097 194 F CA 1.278 59.175 58.000 -0.171 0.000 1.264 194 F CB -0.562 38.378 39.000 -0.100 0.000 1.001 194 F HN 0.054 nan 8.300 nan 0.000 0.479 195 T N -0.126 114.632 114.554 0.341 0.000 2.746 195 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 195 T C 1.978 176.853 174.700 0.292 0.000 1.039 195 T CA 1.363 63.708 62.100 0.409 0.000 1.142 195 T CB -0.293 68.837 68.868 0.438 0.000 0.866 195 T HN 0.287 nan 8.240 nan 0.000 0.444 196 Q N 0.361 120.246 119.800 0.141 0.000 2.096 196 Q HA -0.087 4.252 4.340 -0.002 0.000 0.204 196 Q C 2.362 178.364 176.000 0.002 0.000 0.982 196 Q CA 1.366 57.219 55.803 0.083 0.000 0.850 196 Q CB -0.342 28.438 28.738 0.069 0.000 0.901 196 Q HN 0.559 nan 8.270 nan 0.000 0.422 197 I N -0.915 119.563 120.570 -0.153 0.000 2.202 197 I HA -0.269 3.900 4.170 -0.002 0.000 0.242 197 I C 2.182 178.245 176.117 -0.091 0.000 1.091 197 I CA 1.194 62.342 61.300 -0.253 0.000 1.368 197 I CB -0.530 37.131 38.000 -0.566 0.000 1.058 197 I HN 0.329 nan 8.210 nan 0.000 0.410 198 W N 2.590 123.774 121.300 -0.194 0.000 2.321 198 W HA -0.260 4.400 4.660 -0.001 0.000 0.306 198 W C 2.409 178.964 176.519 0.060 0.000 1.217 198 W CA 1.702 59.036 57.345 -0.017 0.000 1.257 198 W CB -0.131 29.434 29.460 0.175 0.000 1.145 198 W HN -0.090 nan 8.180 nan 0.000 0.509 199 K N -0.722 119.666 120.400 -0.021 0.000 2.148 199 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 199 K C 1.011 177.475 176.600 -0.226 0.000 1.050 199 K CA 1.450 57.618 56.287 -0.198 0.000 0.942 199 K CB -0.260 32.274 32.500 0.056 0.000 0.724 199 K HN 0.137 nan 8.250 nan 0.000 0.446 200 D N -0.437 119.881 120.400 -0.137 0.000 2.368 200 D HA 0.012 4.651 4.640 -0.002 0.000 0.218 200 D C 1.114 177.346 176.300 -0.112 0.000 1.112 200 D CA 0.299 54.242 54.000 -0.096 0.000 0.834 200 D CB 0.752 41.539 40.800 -0.021 0.000 0.953 200 D HN 0.148 nan 8.370 nan 0.000 0.505 201 S N -0.877 114.712 115.700 -0.184 0.000 2.503 201 S HA 0.216 4.685 4.470 -0.002 0.000 0.217 201 S C 1.776 176.292 174.600 -0.140 0.000 0.999 201 S CA 0.744 58.861 58.200 -0.138 0.000 0.914 201 S CB 0.634 63.759 63.200 -0.125 0.000 0.782 201 S HN 0.233 nan 8.310 nan 0.000 0.520 202 G N 1.126 109.808 108.800 -0.195 0.000 2.195 202 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.246 202 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.246 202 G C 0.635 175.439 174.900 -0.160 0.000 0.984 202 G CA 0.357 45.361 45.100 -0.161 0.000 0.633 202 G HN 0.482 nan 8.290 nan 0.000 0.525 203 L N 0.491 121.591 121.223 -0.206 0.000 2.072 203 L HA 0.044 4.383 4.340 -0.002 0.000 0.205 203 L C 0.367 177.254 176.870 0.027 0.000 1.079 203 L CA 1.533 56.367 54.840 -0.010 0.000 0.752 203 L CB -1.131 41.069 42.059 0.236 0.000 0.906 203 L HN 0.153 nan 8.230 nan 0.000 0.436 204 P HA -0.179 nan 4.420 nan 0.000 0.216 204 P C 1.263 178.577 177.300 0.023 0.000 1.154 204 P CA 1.817 64.779 63.100 -0.230 0.000 0.865 204 P CB -0.116 31.265 31.700 -0.531 0.000 0.789 205 G N -1.971 106.810 108.800 -0.031 0.000 3.189 205 G HA2 0.051 4.010 3.960 -0.002 0.000 0.225 205 G HA3 0.051 4.010 3.960 -0.002 0.000 0.225 205 G C 0.180 175.100 174.900 0.034 0.000 1.159 205 G CA 0.045 45.152 45.100 0.012 0.000 0.763 205 G HN 0.166 nan 8.290 nan 0.000 0.549 206 S N 0.279 116.025 115.700 0.076 0.000 2.523 206 S HA 0.339 4.808 4.470 -0.002 0.000 0.275 206 S C 0.136 174.909 174.600 0.289 0.000 1.281 206 S CA -0.396 57.831 58.200 0.046 0.000 1.050 206 S CB 1.595 64.724 63.200 -0.119 0.000 0.937 206 S HN 0.438 nan 8.310 nan 0.000 0.492 207 K N 2.557 123.072 120.400 0.192 0.000 2.201 207 K HA 0.189 4.508 4.320 -0.002 0.000 0.278 207 K C -0.683 176.214 176.600 0.495 0.000 1.027 207 K CA -0.639 55.832 56.287 0.308 0.000 0.909 207 K CB 0.573 33.169 32.500 0.161 0.000 1.062 207 K HN 0.669 nan 8.250 nan 0.000 0.465 208 W N 5.198 126.760 121.300 0.438 0.000 2.251 208 W HA 0.128 4.787 4.660 -0.002 0.000 0.327 208 W C -0.656 176.025 176.519 0.270 0.000 1.361 208 W CA 0.019 57.629 57.345 0.441 0.000 1.234 208 W CB 0.558 30.111 29.460 0.156 0.000 1.212 208 W HN 0.556 nan 8.180 nan 0.000 0.557 209 R N 4.665 124.868 120.500 -0.495 0.000 2.574 209 R HA 0.094 4.433 4.340 -0.002 0.000 0.288 209 R C -0.764 174.891 176.300 -1.075 0.000 1.004 209 R CA -1.112 54.647 56.100 -0.568 0.000 0.895 209 R CB 1.934 32.135 30.300 -0.165 0.000 1.191 209 R HN 0.506 nan 8.270 nan 0.000 0.444 210 E N 3.012 122.629 120.200 -0.970 0.000 2.493 210 E HA -0.177 4.172 4.350 -0.002 0.000 0.255 210 E C -0.086 176.318 176.600 -0.326 0.000 0.999 210 E CA 0.995 57.003 56.400 -0.655 0.000 0.934 210 E CB 0.403 30.012 29.700 -0.151 0.000 0.940 210 E HN 0.613 nan 8.360 nan 0.000 0.473 211 Q N 1.405 121.055 119.800 -0.250 0.000 2.858 211 Q HA -0.332 4.007 4.340 -0.002 0.000 0.191 211 Q C 1.407 177.333 176.000 -0.123 0.000 2.796 211 Q CA 2.063 57.794 55.803 -0.120 0.000 0.359 211 Q CB -1.198 27.506 28.738 -0.056 0.000 0.330 211 Q HN 0.726 nan 8.270 nan 0.000 0.511 212 I N -0.715 119.778 120.570 -0.130 0.000 2.617 212 I HA -0.054 4.115 4.170 -0.002 0.000 0.256 212 I C 0.521 176.647 176.117 0.015 0.000 1.167 212 I CA 1.466 62.733 61.300 -0.054 0.000 1.469 212 I CB 0.416 38.393 38.000 -0.037 0.000 1.098 212 I HN 0.310 nan 8.210 nan 0.000 0.436 213 Y N 0.833 120.992 120.300 -0.235 0.000 2.544 213 Y HA 0.310 4.859 4.550 -0.001 0.000 0.347 213 Y C -0.337 175.444 175.900 -0.199 0.000 1.089 213 Y CA -0.904 57.079 58.100 -0.195 0.000 1.230 213 Y CB 0.110 38.463 38.460 -0.178 0.000 1.101 213 Y HN 0.021 nan 8.280 nan 0.000 0.641 214 D N 0.094 120.324 120.400 -0.283 0.000 2.549 214 D HA 0.192 4.831 4.640 -0.002 0.000 0.270 214 D C 0.941 177.375 176.300 0.223 0.000 1.181 214 D CA -0.298 53.617 54.000 -0.140 0.000 1.070 214 D CB 2.110 42.864 40.800 -0.077 0.000 1.154 214 D HN 0.497 nan 8.370 nan 0.000 0.602 215 C N 0.323 119.839 119.300 0.361 0.000 2.413 215 C HA -0.159 4.300 4.460 -0.002 0.000 0.276 215 C C 2.116 177.206 174.990 0.167 0.000 1.248 215 C CA 1.072 60.246 59.018 0.261 0.000 1.742 215 C CB -0.907 26.907 27.740 0.125 0.000 2.017 215 C HN 0.684 nan 8.230 nan 0.000 0.481 216 D N 1.222 121.689 120.400 0.111 0.000 2.149 216 D HA -0.182 4.457 4.640 -0.002 0.000 0.198 216 D C 1.251 177.564 176.300 0.022 0.000 0.990 216 D CA 1.607 55.652 54.000 0.076 0.000 0.839 216 D CB -0.824 40.029 40.800 0.088 0.000 0.948 216 D HN 0.465 nan 8.370 nan 0.000 0.460 217 D N -0.214 120.129 120.400 -0.096 0.000 2.144 217 D HA -0.083 4.556 4.640 -0.002 0.000 0.200 217 D C 2.087 178.212 176.300 -0.291 0.000 0.978 217 D CA 0.540 54.330 54.000 -0.351 0.000 0.833 217 D CB -0.481 39.776 40.800 -0.906 0.000 0.961 217 D HN 0.282 nan 8.370 nan 0.000 0.470 218 F N 1.880 121.725 119.950 -0.175 0.000 2.102 218 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 218 F C 2.652 178.501 175.800 0.082 0.000 1.105 218 F CA 1.077 59.104 58.000 0.045 0.000 1.239 218 F CB -0.463 38.613 39.000 0.127 0.000 0.991 218 F HN -0.092 nan 8.300 nan 0.000 0.474 219 A N 0.494 123.456 122.820 0.237 0.000 1.883 219 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 219 A C 2.197 179.841 177.584 0.100 0.000 1.186 219 A CA 1.717 53.844 52.037 0.150 0.000 0.624 219 A CB -0.885 18.167 19.000 0.086 0.000 0.822 219 A HN 0.284 nan 8.150 nan 0.000 0.444 220 I N -0.089 120.529 120.570 0.080 0.000 2.179 220 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 220 I C 2.946 179.097 176.117 0.057 0.000 1.088 220 I CA 1.504 62.849 61.300 0.074 0.000 1.357 220 I CB -1.675 36.358 38.000 0.055 0.000 1.051 220 I HN 0.371 nan 8.210 nan 0.000 0.409 221 A N 0.259 123.106 122.820 0.045 0.000 1.933 221 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 221 A C 2.328 179.955 177.584 0.071 0.000 1.175 221 A CA 1.905 53.973 52.037 0.051 0.000 0.628 221 A CB -0.589 18.440 19.000 0.048 0.000 0.814 221 A HN 0.369 nan 8.150 nan 0.000 0.444 222 M N 0.035 119.706 119.600 0.119 0.000 2.086 222 M HA -0.117 4.362 4.480 -0.002 0.000 0.261 222 M C 1.949 178.239 176.300 -0.016 0.000 1.067 222 M CA 2.425 57.784 55.300 0.097 0.000 1.116 222 M CB -0.424 32.297 32.600 0.201 0.000 1.348 222 M HN 0.293 nan 8.290 nan 0.000 0.407 223 K N 0.210 120.607 120.400 -0.005 0.000 2.103 223 K HA -0.011 4.308 4.320 -0.002 0.000 0.207 223 K C 1.711 178.314 176.600 0.006 0.000 1.048 223 K CA 1.869 58.140 56.287 -0.027 0.000 0.930 223 K CB -0.696 31.802 32.500 -0.003 0.000 0.716 223 K HN 0.402 nan 8.250 nan 0.000 0.444 224 A N 0.369 123.203 122.820 0.024 0.000 1.929 224 A HA 0.087 4.406 4.320 -0.002 0.000 0.216 224 A C 2.365 179.968 177.584 0.031 0.000 1.176 224 A CA 1.592 53.646 52.037 0.028 0.000 0.628 224 A CB -0.921 18.095 19.000 0.027 0.000 0.816 224 A HN 0.425 nan 8.150 nan 0.000 0.444 225 A N -0.396 122.435 122.820 0.019 0.000 1.902 225 A HA -0.001 4.319 4.320 -0.002 0.000 0.217 225 A C 2.201 179.814 177.584 0.049 0.000 1.181 225 A CA 1.791 53.842 52.037 0.022 0.000 0.623 225 A CB -0.914 18.079 19.000 -0.010 0.000 0.818 225 A HN 0.382 nan 8.150 nan 0.000 0.443 226 V N 0.026 119.930 119.914 -0.017 0.000 2.343 226 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 226 V C 2.819 179.022 176.094 0.182 0.000 1.051 226 V CA 1.846 64.159 62.300 0.022 0.000 1.036 226 V CB -1.560 30.182 31.823 -0.134 0.000 0.654 226 V HN 0.607 nan 8.190 nan 0.000 0.451 227 G N -0.360 108.505 108.800 0.108 0.000 2.459 227 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 227 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 227 G C 1.668 176.638 174.900 0.116 0.000 1.183 227 G CA 1.197 46.359 45.100 0.103 0.000 0.776 227 G HN 0.463 nan 8.290 nan 0.000 0.552 228 K N -0.650 119.814 120.400 0.108 0.000 2.057 228 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 228 K C 2.196 178.876 176.600 0.134 0.000 1.050 228 K CA 1.255 57.595 56.287 0.089 0.000 0.935 228 K CB -0.348 32.191 32.500 0.065 0.000 0.715 228 K HN 0.441 nan 8.250 nan 0.000 0.439 229 W N 1.182 122.487 121.300 0.008 0.000 2.335 229 W HA -0.159 4.499 4.660 -0.002 0.000 0.311 229 W C 1.781 178.343 176.519 0.072 0.000 1.213 229 W CA 2.418 59.779 57.345 0.027 0.000 1.274 229 W CB -0.749 28.737 29.460 0.042 0.000 1.148 229 W HN 0.178 nan 8.180 nan 0.000 0.498 230 G N 0.088 109.074 108.800 0.311 0.000 2.421 230 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 230 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 230 G C 1.600 176.556 174.900 0.093 0.000 1.171 230 G CA 1.595 46.847 45.100 0.254 0.000 0.775 230 G HN 0.504 nan 8.290 nan 0.000 0.543 231 A N 0.965 123.800 122.820 0.025 0.000 1.902 231 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 231 A C 2.072 179.599 177.584 -0.094 0.000 1.181 231 A CA 2.094 54.119 52.037 -0.020 0.000 0.623 231 A CB -0.341 18.648 19.000 -0.018 0.000 0.818 231 A HN 0.272 nan 8.150 nan 0.000 0.443 232 D N -0.469 119.836 120.400 -0.158 0.000 2.234 232 D HA -0.001 4.638 4.640 -0.002 0.000 0.205 232 D C 2.023 178.087 176.300 -0.393 0.000 0.962 232 D CA 1.329 55.194 54.000 -0.225 0.000 0.855 232 D CB -0.042 40.653 40.800 -0.175 0.000 0.951 232 D HN 0.397 nan 8.370 nan 0.000 0.500 233 S N -0.671 114.664 115.700 -0.610 0.000 2.470 233 S HA 0.049 4.518 4.470 -0.002 0.000 0.222 233 S C 0.195 174.230 174.600 -0.940 0.000 1.024 233 S CA 0.078 57.695 58.200 -0.971 0.000 0.931 233 S CB 0.330 62.550 63.200 -1.633 0.000 0.791 233 S HN 0.250 nan 8.310 nan 0.000 0.513 234 W N 1.275 122.458 121.300 -0.194 0.000 2.656 234 W HA 0.528 5.188 4.660 -0.001 0.000 0.327 234 W C 0.706 177.156 176.519 -0.114 0.000 1.041 234 W CA -0.930 56.359 57.345 -0.094 0.000 1.229 234 W CB 1.139 30.701 29.460 0.170 0.000 1.397 234 W HN -0.241 nan 8.180 nan 0.000 0.479 235 K N 1.949 122.389 120.400 0.068 0.000 2.314 235 K HA 0.201 4.520 4.320 -0.002 0.000 0.198 235 K C 0.995 177.644 176.600 0.081 0.000 1.045 235 K CA 0.091 56.381 56.287 0.004 0.000 0.988 235 K CB 0.206 32.647 32.500 -0.099 0.000 0.783 235 K HN 0.484 nan 8.250 nan 0.000 0.484 236 A N 1.961 124.867 122.820 0.143 0.000 2.425 236 A HA 0.164 4.483 4.320 -0.002 0.000 0.242 236 A C -0.127 177.636 177.584 0.298 0.000 1.077 236 A CA -0.218 51.897 52.037 0.131 0.000 0.781 236 A CB 0.232 19.211 19.000 -0.036 0.000 1.020 236 A HN 0.146 nan 8.150 nan 0.000 0.494 237 N N -0.851 117.980 118.700 0.219 0.000 2.531 237 N HA 0.617 5.356 4.740 -0.002 0.000 0.290 237 N C 0.632 176.288 175.510 0.244 0.000 1.257 237 N CA 0.418 53.585 53.050 0.195 0.000 0.863 237 N CB 1.526 40.078 38.487 0.109 0.000 1.320 237 N HN 1.351 nan 8.380 nan 0.000 0.538 238 G N -0.418 108.475 108.800 0.154 0.000 2.132 238 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.234 238 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.234 238 G C -0.369 174.649 174.900 0.197 0.000 0.989 238 G CA 0.711 45.900 45.100 0.149 0.000 0.676 238 G HN 0.605 nan 8.290 nan 0.000 0.522 239 F N -1.502 118.416 119.950 -0.053 0.000 2.685 239 F HA 0.942 5.468 4.527 -0.002 0.000 0.315 239 F C -0.325 175.419 175.800 -0.094 0.000 1.126 239 F CA -1.465 56.472 58.000 -0.106 0.000 0.950 239 F CB 1.005 39.931 39.000 -0.123 0.000 1.360 239 F HN 0.848 nan 8.300 nan 0.000 0.469 240 A N 1.432 124.050 122.820 -0.336 0.000 2.532 240 A HA 0.832 5.151 4.320 -0.002 0.000 0.290 240 A C -1.655 175.964 177.584 0.058 0.000 1.143 240 A CA -0.868 51.001 52.037 -0.281 0.000 0.728 240 A CB 1.342 20.255 19.000 -0.146 0.000 1.317 240 A HN 0.659 nan 8.150 nan 0.000 0.414 241 I N 0.678 121.356 120.570 0.180 0.000 2.385 241 I HA 0.281 4.450 4.170 -0.002 0.000 0.294 241 I C -0.348 176.016 176.117 0.411 0.000 0.988 241 I CA -0.568 60.943 61.300 0.352 0.000 1.265 241 I CB 0.700 38.939 38.000 0.397 0.000 1.388 241 I HN 0.615 nan 8.210 nan 0.000 0.480 242 F N 6.395 126.509 119.950 0.275 0.000 2.471 242 F HA 0.325 4.851 4.527 -0.002 0.000 0.365 242 F C 0.116 175.968 175.800 0.087 0.000 1.095 242 F CA 0.123 58.203 58.000 0.133 0.000 1.174 242 F CB 0.460 39.457 39.000 -0.004 0.000 1.105 242 F HN 0.520 nan 8.300 nan 0.000 0.535 243 C N 6.270 125.195 119.300 -0.625 0.000 2.928 243 C HA 0.637 5.096 4.460 -0.002 0.000 0.396 243 C C 0.040 174.535 174.990 -0.826 0.000 1.052 243 C CA -0.315 58.402 59.018 -0.502 0.000 1.251 243 C CB -0.429 27.218 27.740 -0.155 0.000 1.684 243 C HN 1.115 nan 8.230 nan 0.000 0.501 244 G N 3.328 111.283 108.800 -1.408 0.000 2.477 244 G HA2 0.674 4.633 3.960 -0.002 0.000 0.304 244 G HA3 0.674 4.633 3.960 -0.002 0.000 0.304 244 G C -1.054 173.191 174.900 -1.092 0.000 1.175 244 G CA -0.325 43.703 45.100 -1.788 0.000 0.907 244 G HN 0.935 nan 8.290 nan 0.000 0.509 245 V N 1.155 120.565 119.914 -0.840 0.000 2.588 245 V HA 0.591 4.710 4.120 -0.002 0.000 0.304 245 V C -0.159 175.792 176.094 -0.239 0.000 1.042 245 V CA -0.602 61.381 62.300 -0.528 0.000 0.877 245 V CB 1.496 32.872 31.823 -0.744 0.000 0.996 245 V HN 0.981 nan 8.190 nan 0.000 0.425 246 M N 5.968 125.616 119.600 0.080 0.000 2.395 246 M HA 0.814 5.293 4.480 -0.002 0.000 0.307 246 M C -1.782 174.536 176.300 0.029 0.000 1.091 246 M CA -0.144 55.222 55.300 0.111 0.000 0.919 246 M CB 1.835 34.559 32.600 0.207 0.000 1.662 246 M HN 0.345 nan 8.290 nan 0.000 0.440 247 L N 3.171 124.346 121.223 -0.081 0.000 2.356 247 L HA 1.001 5.340 4.340 -0.002 0.000 0.277 247 L C 0.089 176.599 176.870 -0.601 0.000 0.996 247 L CA -0.674 54.043 54.840 -0.205 0.000 0.822 247 L CB 1.846 43.826 42.059 -0.131 0.000 1.256 247 L HN 1.045 nan 8.230 nan 0.000 0.413 248 G N 1.554 110.274 108.800 -0.133 0.000 2.680 248 G HA2 0.715 4.674 3.960 -0.002 0.000 0.290 248 G HA3 0.715 4.674 3.960 -0.002 0.000 0.290 248 G C -1.980 173.100 174.900 0.300 0.000 1.355 248 G CA -0.621 44.495 45.100 0.027 0.000 0.903 248 G HN 0.345 nan 8.290 nan 0.000 0.474 249 V N 0.305 120.466 119.914 0.412 0.000 2.932 249 V HA 0.476 4.595 4.120 -0.002 0.000 0.307 249 V C -0.722 175.398 176.094 0.044 0.000 1.147 249 V CA -1.093 61.379 62.300 0.288 0.000 0.951 249 V CB 2.118 34.109 31.823 0.280 0.000 1.031 249 V HN 0.779 nan 8.190 nan 0.000 0.426 250 N N 3.595 121.949 118.700 -0.577 0.000 2.273 250 N HA 0.102 4.841 4.740 -0.002 0.000 0.227 250 N C 1.001 176.379 175.510 -0.220 0.000 1.292 250 N CA -0.021 52.616 53.050 -0.688 0.000 0.875 250 N CB 0.487 38.617 38.487 -0.594 0.000 1.105 250 N HN 0.586 nan 8.380 nan 0.000 0.434 251 K N 0.484 120.790 120.400 -0.157 0.000 2.026 251 K HA -0.040 4.279 4.320 -0.002 0.000 0.208 251 K C 0.293 176.850 176.600 -0.071 0.000 1.048 251 K CA 0.754 57.002 56.287 -0.065 0.000 0.929 251 K CB -0.654 31.820 32.500 -0.042 0.000 0.713 251 K HN 0.630 nan 8.250 nan 0.000 0.439 252 A N 1.440 124.199 122.820 -0.101 0.000 2.492 252 A HA 0.303 4.622 4.320 -0.002 0.000 0.254 252 A C 0.894 178.416 177.584 -0.103 0.000 1.091 252 A CA 0.410 52.394 52.037 -0.089 0.000 0.768 252 A CB 0.065 19.010 19.000 -0.092 0.000 1.028 252 A HN 0.317 nan 8.150 nan 0.000 0.498 253 G N 1.907 110.668 108.800 -0.064 0.000 3.263 253 G HA2 0.250 4.209 3.960 -0.002 0.000 0.246 253 G HA3 0.250 4.209 3.960 -0.002 0.000 0.246 253 G C 0.388 175.259 174.900 -0.048 0.000 0.982 253 G CA 0.626 45.696 45.100 -0.051 0.000 1.897 253 G HN 0.885 nan 8.290 nan 0.000 0.624 254 D N -1.047 119.306 120.400 -0.078 0.000 2.500 254 D HA 0.318 4.957 4.640 -0.002 0.000 0.217 254 D C 0.585 176.848 176.300 -0.062 0.000 1.159 254 D CA 0.233 54.198 54.000 -0.058 0.000 0.828 254 D CB 0.590 41.358 40.800 -0.054 0.000 1.039 254 D HN 0.246 nan 8.370 nan 0.000 0.512 255 A N 0.172 122.924 122.820 -0.114 0.000 2.459 255 A HA 0.735 5.054 4.320 -0.002 0.000 0.296 255 A C -1.058 176.501 177.584 -0.040 0.000 1.039 255 A CA -0.306 51.680 52.037 -0.085 0.000 0.698 255 A CB 1.803 20.717 19.000 -0.143 0.000 1.261 255 A HN 0.321 nan 8.150 nan 0.000 0.405 256 A N 2.018 124.909 122.820 0.118 0.000 2.356 256 A HA 0.939 5.258 4.320 -0.002 0.000 0.323 256 A C -0.476 177.277 177.584 0.282 0.000 1.119 256 A CA -0.378 51.794 52.037 0.224 0.000 0.790 256 A CB 0.776 19.904 19.000 0.213 0.000 1.273 256 A HN 1.505 nan 8.150 nan 0.000 0.452 257 H N -0.851 118.349 119.070 0.217 0.000 2.851 257 H HA 0.823 5.378 4.556 -0.002 0.000 0.372 257 H C -0.891 174.358 175.328 -0.132 0.000 1.158 257 H CA -0.861 55.157 56.048 -0.050 0.000 1.159 257 H CB 1.978 31.633 29.762 -0.178 0.000 1.757 257 H HN 0.857 nan 8.280 nan 0.000 0.546 258 A N 2.921 125.637 122.820 -0.173 0.000 2.374 258 A HA 0.599 4.918 4.320 -0.002 0.000 0.305 258 A C -1.987 175.296 177.584 -0.502 0.000 1.053 258 A CA -0.582 51.352 52.037 -0.173 0.000 0.726 258 A CB 1.054 20.040 19.000 -0.024 0.000 1.229 258 A HN 0.615 nan 8.150 nan 0.000 0.431 259 Y N 0.610 120.863 120.300 -0.078 0.000 2.576 259 Y HA 0.425 4.974 4.550 -0.002 0.000 0.346 259 Y C 0.381 176.340 175.900 0.099 0.000 1.018 259 Y CA -0.678 57.413 58.100 -0.016 0.000 1.050 259 Y CB 2.117 40.547 38.460 -0.050 0.000 1.280 259 Y HN 0.827 nan 8.280 nan 0.000 0.474 260 N N 1.009 119.911 118.700 0.337 0.000 2.476 260 N HA 0.632 5.371 4.740 -0.002 0.000 0.275 260 N C -1.569 174.128 175.510 0.312 0.000 1.190 260 N CA -0.563 52.618 53.050 0.220 0.000 0.977 260 N CB 1.023 39.682 38.487 0.287 0.000 1.200 260 N HN 0.445 nan 8.380 nan 0.000 0.515 261 F N -2.548 117.408 119.950 0.011 0.000 2.613 261 F HA 0.728 5.254 4.527 -0.001 0.000 0.310 261 F C -0.188 175.514 175.800 -0.163 0.000 1.085 261 F CA -0.825 57.087 58.000 -0.147 0.000 0.945 261 F CB 1.492 40.304 39.000 -0.313 0.000 1.298 261 F HN 0.273 nan 8.300 nan 0.000 0.455 262 T N 1.277 115.813 114.554 -0.029 0.000 2.645 262 T HA 0.768 5.117 4.350 -0.002 0.000 0.273 262 T C -1.651 173.082 174.700 0.055 0.000 0.960 262 T CA -0.709 61.388 62.100 -0.005 0.000 1.051 262 T CB 1.387 69.872 68.868 -0.639 0.000 1.366 262 T HN 0.722 nan 8.240 nan 0.000 0.536 263 L N 1.628 122.784 121.223 -0.111 0.000 2.370 263 L HA 0.534 4.873 4.340 -0.002 0.000 0.266 263 L C 0.413 177.201 176.870 -0.137 0.000 1.002 263 L CA -1.082 53.627 54.840 -0.218 0.000 0.818 263 L CB 2.467 44.241 42.059 -0.476 0.000 1.325 263 L HN 0.908 nan 8.230 nan 0.000 0.418 264 T N -2.154 112.334 114.554 -0.111 0.000 2.855 264 T HA 0.055 4.404 4.350 -0.002 0.000 0.314 264 T C 1.019 175.710 174.700 -0.015 0.000 1.077 264 T CA -0.395 61.659 62.100 -0.077 0.000 1.095 264 T CB 0.606 69.425 68.868 -0.081 0.000 0.987 264 T HN 0.793 nan 8.240 nan 0.000 0.546 265 K N 0.663 121.038 120.400 -0.042 0.000 2.211 265 K HA -0.173 4.146 4.320 -0.002 0.000 0.204 265 K C 1.214 177.696 176.600 -0.197 0.000 1.047 265 K CA 1.667 57.922 56.287 -0.053 0.000 0.935 265 K CB -0.363 32.093 32.500 -0.072 0.000 0.728 265 K HN 0.740 nan 8.250 nan 0.000 0.452 266 D N 0.335 120.639 120.400 -0.161 0.000 2.349 266 D HA -0.138 4.501 4.640 -0.002 0.000 0.224 266 D C -0.152 176.042 176.300 -0.177 0.000 1.029 266 D CA 0.416 54.285 54.000 -0.218 0.000 0.879 266 D CB -0.629 40.099 40.800 -0.118 0.000 0.906 266 D HN 0.647 nan 8.370 nan 0.000 0.528 267 H N -2.151 116.849 119.070 -0.116 0.000 3.395 267 H HA -0.218 4.337 4.556 -0.002 0.000 0.222 267 H C 1.303 176.541 175.328 -0.151 0.000 1.099 267 H CA 0.273 56.226 56.048 -0.157 0.000 1.182 267 H CB -1.309 28.371 29.762 -0.137 0.000 1.188 267 H HN 0.359 nan 8.280 nan 0.000 0.317 268 A N 0.343 123.153 122.820 -0.016 0.000 1.903 268 A HA 0.014 4.333 4.320 -0.002 0.000 0.213 268 A C 0.845 178.378 177.584 -0.084 0.000 1.185 268 A CA 1.141 53.151 52.037 -0.045 0.000 0.628 268 A CB 0.473 19.448 19.000 -0.042 0.000 0.830 268 A HN 0.316 nan 8.150 nan 0.000 0.446 269 D N -0.235 120.103 120.400 -0.103 0.000 2.498 269 D HA 0.397 5.036 4.640 -0.002 0.000 0.247 269 D C -0.777 175.411 176.300 -0.186 0.000 1.070 269 D CA -0.400 53.520 54.000 -0.135 0.000 0.842 269 D CB 1.537 42.272 40.800 -0.108 0.000 1.361 269 D HN -0.015 nan 8.370 nan 0.000 0.484 270 I N 1.683 122.101 120.570 -0.253 0.000 2.529 270 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 270 I C 0.315 176.162 176.117 -0.449 0.000 1.082 270 I CA -0.217 60.868 61.300 -0.358 0.000 1.406 270 I CB 1.123 38.799 38.000 -0.540 0.000 1.405 270 I HN 0.033 nan 8.210 nan 0.000 0.548 271 V N 6.828 126.489 119.914 -0.421 0.000 2.656 271 V HA 0.412 4.531 4.120 -0.002 0.000 0.307 271 V C -0.304 175.523 176.094 -0.445 0.000 1.051 271 V CA -0.714 61.367 62.300 -0.365 0.000 0.893 271 V CB 1.915 33.674 31.823 -0.106 0.000 0.999 271 V HN 0.346 nan 8.190 nan 0.000 0.426 272 F N 3.649 123.538 119.950 -0.102 0.000 2.371 272 F HA 0.620 5.146 4.527 -0.002 0.000 0.329 272 F C -0.264 175.493 175.800 -0.072 0.000 1.107 272 F CA -0.492 57.433 58.000 -0.125 0.000 1.137 272 F CB 0.994 39.716 39.000 -0.465 0.000 1.214 272 F HN 0.434 nan 8.300 nan 0.000 0.536 273 F N 1.941 121.891 119.950 0.000 0.000 2.547 273 F HA 0.356 4.882 4.527 -0.002 0.000 0.316 273 F C -0.537 175.253 175.800 -0.016 0.000 1.121 273 F CA -0.702 57.168 58.000 -0.217 0.000 0.911 273 F CB 1.213 40.045 39.000 -0.280 0.000 1.179 273 F HN 0.356 nan 8.300 nan 0.000 0.443 274 E N 8.057 127.814 120.200 -0.738 0.000 2.014 274 E HA 0.270 4.619 4.350 -0.002 0.000 0.275 274 E C -2.154 173.884 176.600 -0.937 0.000 0.997 274 E CA -2.359 53.706 56.400 -0.557 0.000 0.804 274 E CB 1.504 30.955 29.700 -0.416 0.000 1.090 274 E HN 0.363 nan 8.360 nan 0.000 0.401 275 P HA -0.060 nan 4.420 nan 0.000 0.233 275 P C 1.048 178.507 177.300 0.265 0.000 1.167 275 P CA 0.611 63.724 63.100 0.022 0.000 0.770 275 P CB 0.554 32.496 31.700 0.405 0.000 0.837 276 Q N 0.709 120.416 119.800 -0.155 0.000 2.049 276 Q HA -0.118 4.221 4.340 -0.002 0.000 0.198 276 Q C 1.237 177.306 176.000 0.115 0.000 0.971 276 Q CA 1.763 57.420 55.803 -0.243 0.000 0.833 276 Q CB -0.043 28.338 28.738 -0.595 0.000 0.896 276 Q HN 0.379 nan 8.270 nan 0.000 0.434 277 N N -2.706 115.898 118.700 -0.159 0.000 2.159 277 N HA 0.145 4.884 4.740 -0.002 0.000 0.217 277 N C 0.578 175.709 175.510 -0.630 0.000 1.223 277 N CA 0.649 53.625 53.050 -0.123 0.000 0.896 277 N CB 1.097 39.504 38.487 -0.133 0.000 1.064 277 N HN 0.195 nan 8.380 nan 0.000 0.518 278 G N -1.018 106.930 108.800 -1.420 0.000 2.136 278 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.242 278 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.242 278 G C 0.335 174.614 174.900 -1.035 0.000 0.989 278 G CA -0.109 43.883 45.100 -1.848 0.000 0.682 278 G HN 0.740 nan 8.290 nan 0.000 0.522 279 G N -0.755 107.543 108.800 -0.836 0.000 2.467 279 G HA2 0.520 4.479 3.960 -0.002 0.000 0.257 279 G HA3 0.520 4.479 3.960 -0.002 0.000 0.257 279 G C -0.389 174.242 174.900 -0.448 0.000 1.227 279 G CA -0.532 44.314 45.100 -0.423 0.000 0.835 279 G HN 0.325 nan 8.290 nan 0.000 0.556 280 Y N 0.199 120.421 120.300 -0.131 0.000 2.342 280 Y HA 0.573 5.122 4.550 -0.002 0.000 0.334 280 Y C 0.131 175.990 175.900 -0.067 0.000 1.067 280 Y CA -0.629 57.444 58.100 -0.044 0.000 1.128 280 Y CB 2.008 40.463 38.460 -0.009 0.000 1.200 280 Y HN 0.240 nan 8.280 nan 0.000 0.464 281 L N 2.748 124.004 121.223 0.056 0.000 2.422 281 L HA 0.425 4.764 4.340 -0.002 0.000 0.264 281 L C 0.316 177.206 176.870 0.034 0.000 0.984 281 L CA -0.392 54.436 54.840 -0.019 0.000 0.819 281 L CB 1.953 43.919 42.059 -0.154 0.000 1.330 281 L HN 0.638 nan 8.230 nan 0.000 0.410 282 N N -0.190 118.503 118.700 -0.011 0.000 2.499 282 N HA 0.085 4.824 4.740 -0.002 0.000 0.182 282 N C -0.685 174.787 175.510 -0.063 0.000 1.034 282 N CA 0.397 53.461 53.050 0.024 0.000 0.882 282 N CB 0.731 39.220 38.487 0.003 0.000 1.125 282 N HN 0.559 nan 8.380 nan 0.000 0.436 283 D N 0.844 121.127 120.400 -0.195 0.000 2.440 283 D HA 0.261 4.900 4.640 -0.002 0.000 0.239 283 D C 0.922 176.909 176.300 -0.522 0.000 1.084 283 D CA -0.282 53.497 54.000 -0.368 0.000 0.843 283 D CB 1.662 42.425 40.800 -0.062 0.000 1.097 283 D HN 0.206 nan 8.370 nan 0.000 0.531 284 I N -1.147 118.838 120.570 -0.975 0.000 4.139 284 I HA 0.331 4.500 4.170 -0.002 0.000 0.335 284 I C 1.183 177.067 176.117 -0.389 0.000 1.327 284 I CA -0.456 60.379 61.300 -0.775 0.000 1.112 284 I CB 0.437 37.612 38.000 -1.376 0.000 1.058 284 I HN 0.205 nan 8.210 nan 0.000 0.396 285 G N 2.817 111.502 108.800 -0.192 0.000 2.164 285 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.259 285 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.259 285 G C 0.001 175.071 174.900 0.284 0.000 0.894 285 G CA 0.368 45.628 45.100 0.266 0.000 0.961 285 G HN 0.523 nan 8.290 nan 0.000 0.369 286 Y N 1.383 121.771 120.300 0.146 0.000 2.330 286 Y HA 0.559 5.109 4.550 -0.002 0.000 0.387 286 Y C 0.740 176.816 175.900 0.294 0.000 1.365 286 Y CA -1.135 57.063 58.100 0.164 0.000 1.828 286 Y CB 0.059 38.528 38.460 0.016 0.000 1.696 286 Y HN 0.537 nan 8.280 nan 0.000 0.616 287 D N -0.274 120.312 120.400 0.309 0.000 2.607 287 D HA 0.500 5.139 4.640 -0.002 0.000 0.253 287 D C -0.874 175.577 176.300 0.253 0.000 1.171 287 D CA -0.514 53.621 54.000 0.224 0.000 1.084 287 D CB 0.495 41.471 40.800 0.294 0.000 1.203 287 D HN 0.660 nan 8.370 nan 0.000 0.629 288 S N -2.033 113.758 115.700 0.151 0.000 2.638 288 S HA 0.489 4.958 4.470 -0.002 0.000 0.302 288 S C -0.003 174.679 174.600 0.136 0.000 1.096 288 S CA -0.757 57.476 58.200 0.056 0.000 0.953 288 S CB 0.989 64.174 63.200 -0.025 0.000 1.107 288 S HN 0.653 nan 8.310 nan 0.000 0.503 289 Y N -0.919 119.519 120.300 0.230 0.000 2.442 289 Y HA 0.627 5.176 4.550 -0.002 0.000 0.250 289 Y C 0.357 176.391 175.900 0.224 0.000 1.113 289 Y CA -0.770 57.455 58.100 0.209 0.000 1.273 289 Y CB 0.307 38.869 38.460 0.170 0.000 1.138 289 Y HN 0.435 nan 8.280 nan 0.000 0.522 290 M N 1.311 120.980 119.600 0.115 0.000 2.255 290 M HA 0.674 5.153 4.480 -0.002 0.000 0.275 290 M C -1.775 174.663 176.300 0.229 0.000 1.050 290 M CA -0.681 54.778 55.300 0.265 0.000 0.978 290 M CB 2.605 35.436 32.600 0.385 0.000 1.761 290 M HN 0.163 nan 8.290 nan 0.000 0.479 291 A N 3.810 126.834 122.820 0.341 0.000 2.398 291 A HA 0.955 5.274 4.320 -0.002 0.000 0.301 291 A C -1.551 176.309 177.584 0.461 0.000 1.041 291 A CA -0.504 51.726 52.037 0.321 0.000 0.711 291 A CB 0.953 20.113 19.000 0.267 0.000 1.240 291 A HN 0.785 nan 8.150 nan 0.000 0.420 292 F N 0.217 120.367 119.950 0.333 0.000 2.629 292 F HA 0.933 5.459 4.527 -0.002 0.000 0.316 292 F C -0.729 175.175 175.800 0.173 0.000 1.081 292 F CA -1.338 56.785 58.000 0.206 0.000 0.954 292 F CB 1.016 40.067 39.000 0.086 0.000 1.337 292 F HN 0.789 nan 8.300 nan 0.000 0.474 293 Y N 0.000 120.418 120.300 0.197 0.000 2.660 293 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 293 Y CA 0.000 58.040 58.100 -0.100 0.000 1.940 293 Y CB 0.000 38.157 38.460 -0.504 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758