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 3mmx_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPXXXXXXXI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 R N 2.285 122.732 120.500 -0.087 0.000 2.389 2 R HA 0.428 4.768 4.340 -0.000 0.000 0.295 2 R C -0.819 175.373 176.300 -0.180 0.000 1.075 2 R CA -0.125 55.906 56.100 -0.115 0.000 1.005 2 R CB 0.470 30.706 30.300 -0.107 0.000 0.987 2 R HN 0.181 nan 8.270 nan 0.000 0.452 3 K N 3.831 124.140 120.400 -0.152 0.000 2.263 3 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 3 K C -0.390 176.053 176.600 -0.261 0.000 1.089 3 K CA -0.065 56.121 56.287 -0.168 0.000 0.907 3 K CB 0.733 33.107 32.500 -0.210 0.000 1.148 3 K HN 0.316 nan 8.250 nan 0.000 0.470 4 I N 2.234 122.612 120.570 -0.321 0.000 2.465 4 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 4 I C 0.659 176.624 176.117 -0.253 0.000 1.014 4 I CA -0.685 60.349 61.300 -0.444 0.000 1.093 4 I CB 1.690 39.124 38.000 -0.943 0.000 1.267 4 I HN 0.613 nan 8.210 nan 0.000 0.431 5 G N 6.608 115.288 108.800 -0.201 0.000 2.420 5 G HA2 0.587 4.546 3.960 -0.000 0.000 0.284 5 G HA3 0.587 4.546 3.960 -0.000 0.000 0.284 5 G C -0.451 174.368 174.900 -0.134 0.000 1.177 5 G CA -0.332 44.709 45.100 -0.098 0.000 0.841 5 G HN 0.399 nan 8.290 nan 0.000 0.527 6 I N 2.120 122.622 120.570 -0.113 0.000 2.436 6 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 6 I C -0.508 175.389 176.117 -0.366 0.000 1.010 6 I CA -0.676 60.523 61.300 -0.168 0.000 1.098 6 I CB 1.645 39.584 38.000 -0.102 0.000 1.266 6 I HN 0.388 nan 8.210 nan 0.000 0.434 7 I N 5.246 125.615 120.570 -0.334 0.000 2.411 7 I HA 0.611 4.781 4.170 -0.000 0.000 0.284 7 I C 0.195 176.267 176.117 -0.075 0.000 1.012 7 I CA -0.200 60.913 61.300 -0.310 0.000 1.119 7 I CB 1.504 39.275 38.000 -0.381 0.000 1.261 7 I HN 0.631 nan 8.210 nan 0.000 0.448 8 G N 4.191 112.927 108.800 -0.107 0.000 2.504 8 G HA2 0.767 4.727 3.960 -0.000 0.000 0.288 8 G HA3 0.767 4.727 3.960 -0.000 0.000 0.288 8 G C -0.352 174.448 174.900 -0.167 0.000 1.182 8 G CA -0.113 45.003 45.100 0.027 0.000 0.894 8 G HN 1.049 nan 8.290 nan 0.000 0.521 9 G N -1.655 106.957 108.800 -0.314 0.000 2.328 9 G HA2 0.470 4.430 3.960 -0.000 0.000 0.299 9 G HA3 0.470 4.430 3.960 -0.000 0.000 0.299 9 G C 0.598 175.152 174.900 -0.578 0.000 1.435 9 G CA 0.810 45.499 45.100 -0.684 0.000 0.865 9 G HN 1.229 nan 8.290 nan 0.000 0.601 10 T N -2.339 111.978 114.554 -0.394 0.000 2.904 10 T HA 0.103 4.453 4.350 -0.000 0.000 0.267 10 T C 1.407 176.076 174.700 -0.051 0.000 1.059 10 T CA 1.687 63.702 62.100 -0.142 0.000 1.137 10 T CB -0.442 68.390 68.868 -0.059 0.000 0.879 10 T HN 1.485 nan 8.240 nan 0.000 0.467 11 F N 1.503 121.419 119.950 -0.057 0.000 3.027 11 F HA -0.122 4.405 4.527 -0.001 0.000 0.276 11 F C 0.147 175.949 175.800 0.003 0.000 0.967 11 F CA 0.432 58.368 58.000 -0.108 0.000 0.929 11 F CB -2.112 36.764 39.000 -0.207 0.000 0.873 11 F HN 0.317 nan 8.300 nan 0.000 0.787 12 D N 0.727 121.216 120.400 0.149 0.000 2.739 12 D HA 0.302 4.941 4.640 -0.000 0.000 0.335 12 D C -2.588 173.783 176.300 0.118 0.000 1.216 12 D CA -1.755 52.355 54.000 0.184 0.000 0.808 12 D CB 1.039 41.925 40.800 0.143 0.000 1.121 12 D HN 0.029 nan 8.370 nan 0.000 0.499 13 P HA 0.496 nan 4.420 nan 0.000 0.288 13 P C -2.921 174.526 177.300 0.245 0.000 1.297 13 P CA -1.940 61.301 63.100 0.236 0.000 0.864 13 P CB 1.171 33.029 31.700 0.264 0.000 1.237 14 P HA 0.190 nan 4.420 nan 0.000 0.274 14 P C -0.753 176.662 177.300 0.191 0.000 1.231 14 P CA 0.586 63.827 63.100 0.235 0.000 0.790 14 P CB 0.199 31.918 31.700 0.032 0.000 0.951 15 H N -2.178 117.118 119.070 0.378 0.000 2.942 15 H HA 0.336 4.891 4.556 -0.000 0.000 0.316 15 H C 0.189 175.533 175.328 0.026 0.000 1.323 15 H CA -0.789 55.282 56.048 0.039 0.000 1.144 15 H CB -0.376 29.350 29.762 -0.060 0.000 1.866 15 H HN 0.175 nan 8.280 nan 0.000 0.545 16 Y N 0.012 120.499 120.300 0.312 0.000 2.421 16 Y HA -0.037 4.512 4.550 -0.000 0.000 0.292 16 Y C 2.535 178.626 175.900 0.319 0.000 1.136 16 Y CA 0.867 59.158 58.100 0.317 0.000 1.255 16 Y CB -0.036 38.669 38.460 0.409 0.000 0.991 16 Y HN 0.905 nan 8.280 nan 0.000 0.552 17 G N -0.600 108.409 108.800 0.349 0.000 2.418 17 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.217 17 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.217 17 G C 1.000 176.033 174.900 0.222 0.000 1.158 17 G CA 1.281 46.493 45.100 0.185 0.000 0.771 17 G HN 0.478 nan 8.290 nan 0.000 0.545 18 H N 0.033 119.260 119.070 0.262 0.000 2.321 18 H HA 0.064 4.620 4.556 -0.000 0.000 0.300 18 H C 2.640 178.143 175.328 0.292 0.000 1.087 18 H CA 1.136 57.317 56.048 0.222 0.000 1.319 18 H CB -0.098 29.818 29.762 0.257 0.000 1.379 18 H HN 0.232 nan 8.280 nan 0.000 0.501 19 L N -0.131 121.362 121.223 0.449 0.000 2.093 19 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 19 L C 2.347 179.481 176.870 0.439 0.000 1.085 19 L CA 0.446 55.553 54.840 0.445 0.000 0.755 19 L CB -0.259 42.096 42.059 0.492 0.000 0.904 19 L HN 0.242 nan 8.230 nan 0.000 0.435 20 L N 0.263 121.742 121.223 0.428 0.000 1.994 20 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 20 L C 2.339 179.389 176.870 0.300 0.000 1.071 20 L CA 1.786 56.848 54.840 0.369 0.000 0.745 20 L CB -0.382 41.910 42.059 0.388 0.000 0.892 20 L HN 0.055 nan 8.230 nan 0.000 0.431 21 I N -0.203 120.520 120.570 0.255 0.000 2.127 21 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 21 I C 2.647 178.854 176.117 0.149 0.000 1.075 21 I CA 1.407 62.816 61.300 0.182 0.000 1.334 21 I CB -0.733 37.353 38.000 0.144 0.000 1.040 21 I HN 0.394 nan 8.210 nan 0.000 0.405 22 A N 0.605 123.476 122.820 0.085 0.000 1.917 22 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 22 A C 2.196 179.957 177.584 0.296 0.000 1.182 22 A CA 2.429 54.441 52.037 -0.042 0.000 0.633 22 A CB -1.074 17.609 19.000 -0.528 0.000 0.819 22 A HN 0.590 nan 8.150 nan 0.000 0.448 23 N N -0.877 118.112 118.700 0.480 0.000 2.142 23 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 23 N C 1.609 177.419 175.510 0.501 0.000 1.023 23 N CA 1.339 54.755 53.050 0.609 0.000 0.852 23 N CB -0.143 38.691 38.487 0.579 0.000 0.998 23 N HN 0.473 nan 8.380 nan 0.000 0.424 24 E N 0.661 121.076 120.200 0.358 0.000 2.051 24 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 24 E C 2.206 178.943 176.600 0.228 0.000 0.991 24 E CA 0.839 57.405 56.400 0.277 0.000 0.799 24 E CB -0.358 29.462 29.700 0.200 0.000 0.748 24 E HN 0.239 nan 8.360 nan 0.000 0.449 25 V N 1.021 121.048 119.914 0.189 0.000 2.358 25 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 25 V C 2.253 178.406 176.094 0.097 0.000 1.047 25 V CA 1.819 64.190 62.300 0.118 0.000 1.035 25 V CB -0.795 31.078 31.823 0.082 0.000 0.658 25 V HN 0.250 nan 8.190 nan 0.000 0.452 26 Y N 0.603 120.922 120.300 0.031 0.000 2.069 26 Y HA -0.355 4.195 4.550 -0.001 0.000 0.278 26 Y C 2.760 178.571 175.900 -0.149 0.000 1.175 26 Y CA 2.470 60.535 58.100 -0.057 0.000 1.134 26 Y CB -0.276 38.191 38.460 0.011 0.000 0.965 26 Y HN 0.341 nan 8.280 nan 0.000 0.498 27 H N -0.776 118.273 119.070 -0.035 0.000 2.372 27 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 27 H C 2.399 177.656 175.328 -0.118 0.000 1.065 27 H CA 1.079 57.037 56.048 -0.150 0.000 1.364 27 H CB -0.683 29.086 29.762 0.013 0.000 1.406 27 H HN 0.520 nan 8.280 nan 0.000 0.521 28 A N 1.215 124.085 122.820 0.083 0.000 1.908 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 28 A C 2.351 179.920 177.584 -0.025 0.000 1.181 28 A CA 1.326 53.385 52.037 0.037 0.000 0.627 28 A CB -0.703 18.332 19.000 0.058 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.445 29 L N -1.743 119.435 121.223 -0.075 0.000 2.640 29 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 29 L C 0.538 177.292 176.870 -0.194 0.000 1.123 29 L CA 0.233 55.001 54.840 -0.120 0.000 0.900 29 L CB -0.346 41.619 42.059 -0.156 0.000 1.146 29 L HN 0.521 nan 8.230 nan 0.000 0.484 30 N N 1.440 119.993 118.700 -0.244 0.000 2.727 30 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 30 N C -0.435 174.868 175.510 -0.345 0.000 1.040 30 N CA 0.378 53.238 53.050 -0.316 0.000 0.712 30 N CB -1.211 37.161 38.487 -0.192 0.000 0.912 30 N HN 0.267 nan 8.380 nan 0.000 0.545 31 L N 0.008 120.984 121.223 -0.413 0.000 2.466 31 L HA 0.169 4.509 4.340 -0.000 0.000 0.257 31 L C 1.905 178.682 176.870 -0.155 0.000 1.189 31 L CA -0.150 54.528 54.840 -0.270 0.000 0.813 31 L CB 0.556 42.530 42.059 -0.142 0.000 1.118 31 L HN 0.402 nan 8.230 nan 0.000 0.471 32 E N 0.484 120.652 120.200 -0.054 0.000 2.122 32 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 32 E C -0.147 176.585 176.600 0.220 0.000 0.977 32 E CA 0.776 57.208 56.400 0.053 0.000 0.820 32 E CB 0.540 30.235 29.700 -0.009 0.000 0.770 32 E HN 0.665 nan 8.360 nan 0.000 0.462 33 E N -0.640 119.667 120.200 0.177 0.000 2.423 33 E HA 0.367 4.717 4.350 -0.000 0.000 0.280 33 E C -1.729 174.981 176.600 0.184 0.000 1.030 33 E CA -0.769 55.786 56.400 0.258 0.000 0.812 33 E CB 2.662 32.519 29.700 0.261 0.000 1.313 33 E HN -0.098 nan 8.360 nan 0.000 0.456 34 V N 1.357 121.454 119.914 0.305 0.000 2.487 34 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 34 V C -1.230 175.022 176.094 0.263 0.000 1.028 34 V CA -0.798 61.569 62.300 0.111 0.000 0.860 34 V CB 1.071 32.871 31.823 -0.038 0.000 0.991 34 V HN 0.534 nan 8.190 nan 0.000 0.427 35 W N 3.915 125.162 121.300 -0.089 0.000 2.391 35 W HA 0.620 5.280 4.660 -0.000 0.000 0.311 35 W C -0.516 175.884 176.519 -0.198 0.000 1.087 35 W CA -1.798 55.523 57.345 -0.040 0.000 1.209 35 W CB 0.844 30.311 29.460 0.010 0.000 1.273 35 W HN 0.357 nan 8.180 nan 0.000 0.482 36 F N 4.038 123.979 119.950 -0.015 0.000 2.420 36 F HA 0.278 4.805 4.527 -0.001 0.000 0.352 36 F C 0.294 176.027 175.800 -0.113 0.000 1.108 36 F CA -0.751 57.124 58.000 -0.207 0.000 1.162 36 F CB 0.607 39.207 39.000 -0.666 0.000 1.118 36 F HN -0.058 nan 8.300 nan 0.000 0.510 37 L N 7.413 128.760 121.223 0.207 0.000 2.335 37 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 37 L C -2.550 174.526 176.870 0.344 0.000 1.037 37 L CA -2.285 52.685 54.840 0.216 0.000 0.895 37 L CB 0.501 42.669 42.059 0.182 0.000 1.266 37 L HN 0.213 nan 8.230 nan 0.000 0.439 38 P HA 0.097 nan 4.420 nan 0.000 0.262 38 P C -0.867 176.531 177.300 0.164 0.000 1.199 38 P CA 0.174 63.472 63.100 0.329 0.000 0.763 38 P CB 0.294 32.098 31.700 0.173 0.000 0.790 39 N N 2.425 121.191 118.700 0.110 0.000 2.381 39 N HA 0.115 4.854 4.740 -0.000 0.000 0.254 39 N C 0.656 176.181 175.510 0.025 0.000 1.264 39 N CA -0.339 52.737 53.050 0.044 0.000 0.942 39 N CB 0.223 38.711 38.487 0.001 0.000 1.190 39 N HN 0.376 nan 8.380 nan 0.000 0.495 40 Q N 0.279 120.078 119.800 -0.002 0.000 2.500 40 Q HA 0.324 4.664 4.340 -0.000 0.000 0.215 40 Q C 0.083 176.074 176.000 -0.015 0.000 1.062 40 Q CA -0.069 55.727 55.803 -0.012 0.000 0.996 40 Q CB 0.835 29.553 28.738 -0.032 0.000 1.239 40 Q HN 0.487 nan 8.270 nan 0.000 0.578 41 I N 2.094 122.657 120.570 -0.012 0.000 2.353 41 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 41 I C -1.480 174.622 176.117 -0.023 0.000 0.992 41 I CA -1.798 59.496 61.300 -0.011 0.000 1.268 41 I CB 0.971 38.975 38.000 0.006 0.000 1.387 41 I HN 0.441 nan 8.210 nan 0.000 0.478 51 T N 3.592 118.182 114.554 0.061 0.000 2.940 51 T HA 0.147 4.497 4.350 -0.000 0.000 0.309 51 T C 0.539 175.252 174.700 0.022 0.000 1.056 51 T CA -0.082 62.037 62.100 0.033 0.000 1.137 51 T CB 0.566 69.483 68.868 0.081 0.000 0.976 51 T HN 0.702 nan 8.240 nan 0.000 0.547 52 S N 2.300 118.002 115.700 0.004 0.000 2.579 52 S HA 0.107 4.577 4.470 -0.000 0.000 0.275 52 S C 1.539 176.144 174.600 0.008 0.000 1.345 52 S CA -0.941 57.261 58.200 0.004 0.000 1.031 52 S CB 0.677 63.875 63.200 -0.003 0.000 0.892 52 S HN 0.398 nan 8.310 nan 0.000 0.529 53 V N 2.311 122.226 119.914 0.003 0.000 2.392 53 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 53 V C 2.706 178.791 176.094 -0.015 0.000 1.059 53 V CA 2.363 64.661 62.300 -0.002 0.000 1.051 53 V CB -1.200 30.619 31.823 -0.007 0.000 0.658 53 V HN 0.962 nan 8.190 nan 0.000 0.455 54 E N -0.180 120.012 120.200 -0.013 0.000 2.077 54 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 54 E C 2.442 179.029 176.600 -0.022 0.000 0.989 54 E CA 1.556 57.945 56.400 -0.019 0.000 0.800 54 E CB -0.187 29.510 29.700 -0.005 0.000 0.746 54 E HN 0.514 nan 8.360 nan 0.000 0.452 55 S N 0.261 115.969 115.700 0.014 0.000 2.368 55 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 55 S C 1.803 176.359 174.600 -0.074 0.000 1.030 55 S CA 0.997 59.223 58.200 0.045 0.000 0.999 55 S CB -0.132 63.126 63.200 0.095 0.000 0.844 55 S HN 0.220 nan 8.310 nan 0.000 0.459 56 R N 0.647 121.126 120.500 -0.036 0.000 2.081 56 R HA 0.031 4.371 4.340 -0.000 0.000 0.235 56 R C 2.197 178.426 176.300 -0.118 0.000 1.131 56 R CA 1.039 57.116 56.100 -0.038 0.000 0.960 56 R CB -0.518 29.801 30.300 0.032 0.000 0.856 56 R HN 0.374 nan 8.270 nan 0.000 0.436 57 L N 0.516 121.666 121.223 -0.121 0.000 2.141 57 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 57 L C 2.415 179.150 176.870 -0.225 0.000 1.094 57 L CA 1.239 55.982 54.840 -0.162 0.000 0.763 57 L CB -0.339 41.648 42.059 -0.121 0.000 0.908 57 L HN 0.236 nan 8.230 nan 0.000 0.437 58 Q N -0.587 119.053 119.800 -0.265 0.000 2.123 58 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 58 Q C 2.344 178.034 176.000 -0.517 0.000 0.966 58 Q CA 1.207 56.792 55.803 -0.363 0.000 0.845 58 Q CB 0.006 28.529 28.738 -0.358 0.000 0.907 58 Q HN 0.526 nan 8.270 nan 0.000 0.439 59 M N -0.168 119.086 119.600 -0.577 0.000 2.132 59 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 59 M C 2.012 178.117 176.300 -0.325 0.000 1.065 59 M CA 0.905 55.921 55.300 -0.473 0.000 1.122 59 M CB -0.193 32.219 32.600 -0.314 0.000 1.365 59 M HN 0.208 nan 8.290 nan 0.000 0.411 60 L N 0.858 121.890 121.223 -0.319 0.000 2.042 60 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 60 L C 2.303 178.934 176.870 -0.397 0.000 1.076 60 L CA 1.999 56.593 54.840 -0.409 0.000 0.749 60 L CB -0.778 41.009 42.059 -0.453 0.000 0.893 60 L HN 0.234 nan 8.230 nan 0.000 0.432 61 E N -0.441 119.570 120.200 -0.315 0.000 2.051 61 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 61 E C 2.187 178.653 176.600 -0.222 0.000 0.991 61 E CA 1.672 57.920 56.400 -0.254 0.000 0.799 61 E CB -0.455 29.121 29.700 -0.206 0.000 0.748 61 E HN 0.523 nan 8.360 nan 0.000 0.449 62 L N -0.072 121.017 121.223 -0.223 0.000 2.083 62 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 62 L C 2.515 179.286 176.870 -0.164 0.000 1.083 62 L CA 1.203 55.942 54.840 -0.168 0.000 0.752 62 L CB -0.590 41.372 42.059 -0.161 0.000 0.899 62 L HN 0.215 nan 8.230 nan 0.000 0.433 63 A N -0.278 122.410 122.820 -0.220 0.000 1.972 63 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 63 A C 2.228 179.692 177.584 -0.200 0.000 1.169 63 A CA 2.202 54.105 52.037 -0.223 0.000 0.635 63 A CB -0.660 18.167 19.000 -0.288 0.000 0.810 63 A HN 0.525 nan 8.150 nan 0.000 0.446 64 T N -2.355 112.051 114.554 -0.246 0.000 3.040 64 T HA 0.124 4.474 4.350 -0.000 0.000 0.266 64 T C 1.294 175.913 174.700 -0.136 0.000 1.005 64 T CA 0.575 62.561 62.100 -0.190 0.000 0.906 64 T CB -0.110 68.545 68.868 -0.355 0.000 1.082 64 T HN 0.720 nan 8.240 nan 0.000 0.531 65 E N 2.117 122.237 120.200 -0.133 0.000 2.273 65 E HA -0.095 4.254 4.350 -0.000 0.000 0.198 65 E C 1.946 178.487 176.600 -0.099 0.000 1.002 65 E CA 1.200 57.534 56.400 -0.110 0.000 0.828 65 E CB -0.451 29.194 29.700 -0.092 0.000 0.747 65 E HN 0.608 nan 8.360 nan 0.000 0.491 66 A N 1.425 124.187 122.820 -0.097 0.000 2.251 66 A HA -0.009 4.311 4.320 -0.000 0.000 0.209 66 A C 0.243 177.728 177.584 -0.165 0.000 1.187 66 A CA 0.008 51.989 52.037 -0.092 0.000 0.823 66 A CB 0.044 19.018 19.000 -0.045 0.000 0.846 66 A HN 0.304 nan 8.150 nan 0.000 0.486 67 E N 0.029 120.055 120.200 -0.291 0.000 2.279 67 E HA 0.248 4.598 4.350 -0.000 0.000 0.252 67 E C -0.734 175.562 176.600 -0.506 0.000 0.894 67 E CA -0.515 55.560 56.400 -0.540 0.000 0.785 67 E CB 0.725 29.693 29.700 -1.220 0.000 1.237 67 E HN 0.363 nan 8.360 nan 0.000 0.418 68 E N 1.082 121.132 120.200 -0.250 0.000 2.219 68 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 68 E C 1.127 177.679 176.600 -0.080 0.000 0.998 68 E CA 1.811 58.143 56.400 -0.112 0.000 0.818 68 E CB -0.313 29.376 29.700 -0.018 0.000 0.741 68 E HN 0.669 nan 8.360 nan 0.000 0.477 69 H N -1.663 117.301 119.070 -0.176 0.000 2.547 69 H HA 0.119 4.675 4.556 -0.000 0.000 0.266 69 H C 0.225 175.647 175.328 0.157 0.000 0.988 69 H CA -0.086 55.890 56.048 -0.120 0.000 1.147 69 H CB -0.315 29.204 29.762 -0.404 0.000 1.365 69 H HN -0.017 nan 8.280 nan 0.000 0.589 70 F N 1.412 121.196 119.950 -0.276 0.000 2.415 70 F HA 0.485 5.011 4.527 -0.001 0.000 0.348 70 F C -0.018 175.804 175.800 0.038 0.000 1.119 70 F CA -1.139 56.860 58.000 -0.001 0.000 1.069 70 F CB 1.524 40.485 39.000 -0.065 0.000 1.124 70 F HN 0.105 nan 8.300 nan 0.000 0.472 71 S N 3.442 119.361 115.700 0.364 0.000 2.627 71 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 71 S C -0.707 173.910 174.600 0.028 0.000 1.127 71 S CA -0.756 57.495 58.200 0.085 0.000 0.863 71 S CB 2.369 65.528 63.200 -0.069 0.000 1.121 71 S HN 0.379 nan 8.310 nan 0.000 0.479 72 I N 1.273 121.757 120.570 -0.143 0.000 2.359 72 I HA 0.396 4.565 4.170 -0.000 0.000 0.294 72 I C -0.390 175.589 176.117 -0.231 0.000 0.987 72 I CA -0.421 60.783 61.300 -0.161 0.000 1.225 72 I CB 1.129 39.008 38.000 -0.201 0.000 1.366 72 I HN 0.502 nan 8.210 nan 0.000 0.466 73 C N 7.341 126.552 119.300 -0.148 0.000 2.319 73 C HA 0.482 4.942 4.460 -0.000 0.000 0.323 73 C C 1.002 175.958 174.990 -0.055 0.000 1.277 73 C CA -0.528 58.393 59.018 -0.162 0.000 1.517 73 C CB 0.008 27.729 27.740 -0.031 0.000 2.206 73 C HN 0.863 nan 8.230 nan 0.000 0.486 74 L N 3.841 125.026 121.223 -0.063 0.000 2.607 74 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 74 L C 2.148 179.020 176.870 0.003 0.000 1.123 74 L CA 0.098 54.921 54.840 -0.029 0.000 0.890 74 L CB -0.441 41.591 42.059 -0.045 0.000 1.103 74 L HN 0.751 nan 8.230 nan 0.000 0.468 75 E N 1.696 121.913 120.200 0.027 0.000 2.065 75 E HA -0.284 4.065 4.350 -0.000 0.000 0.201 75 E C 1.809 178.426 176.600 0.029 0.000 1.016 75 E CA 1.765 58.190 56.400 0.041 0.000 0.818 75 E CB 0.013 29.758 29.700 0.075 0.000 0.749 75 E HN 0.403 nan 8.360 nan 0.000 0.453 76 E N -0.589 119.635 120.200 0.039 0.000 2.463 76 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 76 E C 1.672 178.278 176.600 0.010 0.000 1.045 76 E CA 0.470 56.887 56.400 0.027 0.000 0.872 76 E CB -0.006 29.720 29.700 0.044 0.000 0.797 76 E HN 0.394 nan 8.360 nan 0.000 0.538 77 L N -0.002 121.226 121.223 0.009 0.000 2.513 77 L HA 0.008 4.348 4.340 -0.000 0.000 0.222 77 L C 2.182 179.047 176.870 -0.008 0.000 1.096 77 L CA 0.304 55.143 54.840 -0.001 0.000 0.857 77 L CB 0.056 42.114 42.059 -0.002 0.000 1.026 77 L HN 0.048 nan 8.230 nan 0.000 0.469 78 S N -0.019 115.678 115.700 -0.006 0.000 2.603 78 S HA 0.056 4.526 4.470 -0.000 0.000 0.229 78 S C 0.694 175.288 174.600 -0.011 0.000 0.972 78 S CA -0.075 58.120 58.200 -0.008 0.000 0.935 78 S CB -0.157 63.040 63.200 -0.006 0.000 0.769 78 S HN 0.352 nan 8.310 nan 0.000 0.536 79 R N 0.351 120.843 120.500 -0.014 0.000 2.533 79 R HA 0.475 4.814 4.340 -0.000 0.000 0.288 79 R C -1.074 175.209 176.300 -0.028 0.000 1.039 79 R CA -0.754 55.334 56.100 -0.020 0.000 0.909 79 R CB 1.412 31.699 30.300 -0.021 0.000 1.195 79 R HN 0.067 nan 8.270 nan 0.000 0.438 80 K N 1.182 121.563 120.400 -0.030 0.000 2.180 80 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 80 K C 0.426 176.994 176.600 -0.053 0.000 1.014 80 K CA 1.300 57.566 56.287 -0.036 0.000 0.913 80 K CB 0.622 33.104 32.500 -0.030 0.000 1.008 80 K HN 0.719 nan 8.250 nan 0.000 0.490 81 G N 1.389 110.155 108.800 -0.057 0.000 2.796 81 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.226 81 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.226 81 G C -2.537 172.297 174.900 -0.110 0.000 1.381 81 G CA -0.633 44.418 45.100 -0.081 0.000 0.867 81 G HN 0.559 nan 8.290 nan 0.000 0.552 82 P HA 0.478 nan 4.420 nan 0.000 0.275 82 P C -0.392 176.739 177.300 -0.282 0.000 1.228 82 P CA -0.113 62.863 63.100 -0.207 0.000 0.786 82 P CB 1.249 32.797 31.700 -0.254 0.000 0.927 83 S N 1.385 116.941 115.700 -0.240 0.000 2.472 83 S HA 0.404 4.874 4.470 -0.000 0.000 0.303 83 S C -0.713 173.738 174.600 -0.248 0.000 1.099 83 S CA -0.421 57.644 58.200 -0.226 0.000 1.077 83 S CB 0.231 63.382 63.200 -0.080 0.000 1.031 83 S HN 0.249 nan 8.310 nan 0.000 0.487 84 Y N 1.595 121.864 120.300 -0.052 0.000 2.442 84 Y HA 0.014 4.563 4.550 -0.001 0.000 0.330 84 Y C 2.244 178.186 175.900 0.070 0.000 1.129 84 Y CA -0.159 57.941 58.100 0.001 0.000 1.365 84 Y CB 0.135 38.612 38.460 0.028 0.000 1.233 84 Y HN 0.689 nan 8.280 nan 0.000 0.529 85 T N 1.990 116.648 114.554 0.173 0.000 2.680 85 T HA -0.370 3.980 4.350 -0.000 0.000 0.268 85 T C 1.581 176.361 174.700 0.133 0.000 1.033 85 T CA 2.141 64.294 62.100 0.087 0.000 1.152 85 T CB -0.576 68.280 68.868 -0.020 0.000 0.859 85 T HN 0.797 nan 8.240 nan 0.000 0.452 86 Y N 2.282 122.684 120.300 0.169 0.000 2.114 86 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 86 Y C 2.155 178.130 175.900 0.126 0.000 1.165 86 Y CA 1.836 60.016 58.100 0.134 0.000 1.148 86 Y CB -0.324 38.231 38.460 0.159 0.000 0.972 86 Y HN 0.181 nan 8.280 nan 0.000 0.504 87 D N -0.655 119.824 120.400 0.131 0.000 2.104 87 D HA -0.178 4.461 4.640 -0.000 0.000 0.194 87 D C 2.137 178.384 176.300 -0.089 0.000 0.994 87 D CA 2.157 56.158 54.000 0.002 0.000 0.830 87 D CB -0.732 40.146 40.800 0.129 0.000 0.959 87 D HN 0.399 nan 8.370 nan 0.000 0.452 88 T N 1.224 115.760 114.554 -0.030 0.000 2.684 88 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 88 T C 1.919 176.560 174.700 -0.099 0.000 1.036 88 T CA 1.113 63.195 62.100 -0.031 0.000 1.148 88 T CB -0.082 68.804 68.868 0.030 0.000 0.863 88 T HN 0.054 nan 8.240 nan 0.000 0.436 89 M N 0.522 120.030 119.600 -0.153 0.000 2.229 89 M HA 0.132 4.612 4.480 -0.000 0.000 0.264 89 M C 2.235 178.385 176.300 -0.250 0.000 1.063 89 M CA 0.752 55.913 55.300 -0.231 0.000 1.114 89 M CB -1.480 30.987 32.600 -0.221 0.000 1.387 89 M HN 0.180 nan 8.290 nan 0.000 0.420 90 L N 0.857 121.877 121.223 -0.338 0.000 2.012 90 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 90 L C 2.462 179.244 176.870 -0.147 0.000 1.073 90 L CA 1.956 56.607 54.840 -0.314 0.000 0.748 90 L CB -0.828 40.934 42.059 -0.495 0.000 0.891 90 L HN 0.255 nan 8.230 nan 0.000 0.431 91 Q N -0.519 119.212 119.800 -0.115 0.000 2.084 91 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 91 Q C 2.358 178.361 176.000 0.004 0.000 0.978 91 Q CA 1.862 57.639 55.803 -0.043 0.000 0.844 91 Q CB -0.472 28.252 28.738 -0.024 0.000 0.898 91 Q HN 0.545 nan 8.270 nan 0.000 0.426 92 L N 0.389 121.604 121.223 -0.015 0.000 2.093 92 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 92 L C 2.502 179.507 176.870 0.224 0.000 1.085 92 L CA 1.687 56.581 54.840 0.090 0.000 0.755 92 L CB -0.912 41.002 42.059 -0.243 0.000 0.904 92 L HN 0.321 nan 8.230 nan 0.000 0.435 93 T N -2.990 111.618 114.554 0.090 0.000 2.867 93 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 93 T C 1.839 176.632 174.700 0.156 0.000 1.057 93 T CA 0.826 63.062 62.100 0.226 0.000 1.136 93 T CB -0.156 68.784 68.868 0.120 0.000 0.874 93 T HN 0.227 nan 8.240 nan 0.000 0.466 94 K N 1.133 121.575 120.400 0.069 0.000 2.057 94 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 94 K C 2.565 179.171 176.600 0.010 0.000 1.049 94 K CA 1.312 57.617 56.287 0.030 0.000 0.931 94 K CB -0.075 32.423 32.500 -0.002 0.000 0.714 94 K HN 0.390 nan 8.250 nan 0.000 0.440 95 K N -0.376 120.017 120.400 -0.012 0.000 2.103 95 K HA -0.078 4.241 4.320 -0.000 0.000 0.204 95 K C 0.171 176.551 176.600 -0.367 0.000 1.052 95 K CA 0.994 57.139 56.287 -0.237 0.000 0.945 95 K CB 0.173 32.452 32.500 -0.369 0.000 0.722 95 K HN 0.132 nan 8.250 nan 0.000 0.443 96 Y N 0.075 120.514 120.300 0.231 0.000 2.837 96 Y HA 0.224 4.774 4.550 -0.000 0.000 0.356 96 Y C -2.132 173.869 175.900 0.169 0.000 1.035 96 Y CA -2.311 55.929 58.100 0.232 0.000 1.165 96 Y CB 1.135 39.815 38.460 0.367 0.000 1.147 96 Y HN 0.012 nan 8.280 nan 0.000 0.628 97 P HA -0.139 nan 4.420 nan 0.000 0.222 97 P C 0.842 178.198 177.300 0.093 0.000 1.147 97 P CA 1.481 64.657 63.100 0.126 0.000 0.790 97 P CB 0.336 32.080 31.700 0.073 0.000 0.780 98 D N -1.462 118.991 120.400 0.088 0.000 2.342 98 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 98 D C -0.008 176.273 176.300 -0.031 0.000 1.101 98 D CA -0.032 53.988 54.000 0.034 0.000 0.837 98 D CB -0.175 40.651 40.800 0.042 0.000 0.938 98 D HN -0.022 nan 8.370 nan 0.000 0.508 99 V N 1.091 120.954 119.914 -0.086 0.000 2.427 99 V HA 0.177 4.296 4.120 -0.000 0.000 0.286 99 V C 0.093 175.959 176.094 -0.381 0.000 1.034 99 V CA -0.832 61.249 62.300 -0.364 0.000 0.893 99 V CB 1.752 33.095 31.823 -0.801 0.000 0.982 99 V HN 0.125 nan 8.190 nan 0.000 0.452 100 Q N 4.178 123.786 119.800 -0.320 0.000 2.377 100 Q HA 0.376 4.716 4.340 -0.000 0.000 0.249 100 Q C -1.303 174.539 176.000 -0.262 0.000 1.005 100 Q CA -0.400 55.280 55.803 -0.204 0.000 0.912 100 Q CB 0.456 29.153 28.738 -0.069 0.000 1.223 100 Q HN 0.633 nan 8.270 nan 0.000 0.459 101 F N 2.713 122.595 119.950 -0.113 0.000 2.427 101 F HA 0.165 4.692 4.527 -0.001 0.000 0.352 101 F C 0.051 175.753 175.800 -0.164 0.000 1.100 101 F CA -0.273 57.665 58.000 -0.102 0.000 1.191 101 F CB 0.727 39.672 39.000 -0.093 0.000 1.128 101 F HN 0.554 nan 8.300 nan 0.000 0.533 102 H N 3.648 122.749 119.070 0.051 0.000 2.661 102 H HA 0.197 4.753 4.556 -0.000 0.000 0.290 102 H C -0.885 174.475 175.328 0.054 0.000 1.082 102 H CA -0.809 55.255 56.048 0.025 0.000 1.234 102 H CB 0.345 30.095 29.762 -0.020 0.000 1.387 102 H HN 0.448 nan 8.280 nan 0.000 0.476 103 F N 3.940 123.872 119.950 -0.029 0.000 2.438 103 F HA 0.286 4.813 4.527 -0.000 0.000 0.360 103 F C -0.181 175.704 175.800 0.142 0.000 1.118 103 F CA -0.562 57.441 58.000 0.006 0.000 1.164 103 F CB 0.102 39.002 39.000 -0.167 0.000 1.131 103 F HN 0.421 nan 8.300 nan 0.000 0.527 104 I N 8.015 128.485 120.570 -0.168 0.000 2.371 104 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 104 I C -0.077 176.094 176.117 0.091 0.000 1.028 104 I CA -0.409 60.895 61.300 0.006 0.000 1.345 104 I CB 0.722 38.684 38.000 -0.063 0.000 1.407 104 I HN 0.472 nan 8.210 nan 0.000 0.501 105 I N 2.232 122.938 120.570 0.226 0.000 2.969 105 I HA 0.780 4.949 4.170 -0.000 0.000 0.307 105 I C 0.255 176.473 176.117 0.168 0.000 1.149 105 I CA -0.974 60.481 61.300 0.258 0.000 1.008 105 I CB 1.850 40.068 38.000 0.363 0.000 1.232 105 I HN 0.515 nan 8.210 nan 0.000 0.435 106 G N 1.563 110.459 108.800 0.160 0.000 2.544 106 G HA2 0.368 4.328 3.960 -0.000 0.000 0.242 106 G HA3 0.368 4.328 3.960 -0.000 0.000 0.242 106 G C 0.883 175.830 174.900 0.079 0.000 1.247 106 G CA -0.072 45.094 45.100 0.111 0.000 0.840 106 G HN 1.085 nan 8.290 nan 0.000 0.578 107 G N 0.445 109.267 108.800 0.037 0.000 2.432 107 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.219 107 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.219 107 G C 1.199 176.076 174.900 -0.038 0.000 1.135 107 G CA 1.093 46.188 45.100 -0.008 0.000 0.767 107 G HN 0.554 nan 8.290 nan 0.000 0.550 108 D N -0.089 120.306 120.400 -0.008 0.000 2.264 108 D HA -0.058 4.581 4.640 -0.000 0.000 0.208 108 D C 2.194 178.507 176.300 0.022 0.000 0.966 108 D CA 0.674 54.672 54.000 -0.004 0.000 0.864 108 D CB -0.064 40.775 40.800 0.065 0.000 0.933 108 D HN 0.381 nan 8.370 nan 0.000 0.499 109 M N -0.131 119.529 119.600 0.100 0.000 2.447 109 M HA -0.003 4.477 4.480 -0.000 0.000 0.264 109 M C 1.568 177.881 176.300 0.021 0.000 1.095 109 M CA 0.721 56.160 55.300 0.231 0.000 1.125 109 M CB 0.087 32.875 32.600 0.312 0.000 1.389 109 M HN -0.224 nan 8.290 nan 0.000 0.459 110 V N 0.937 120.788 119.914 -0.105 0.000 2.332 110 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 110 V C 2.368 178.320 176.094 -0.237 0.000 1.055 110 V CA 2.312 64.500 62.300 -0.186 0.000 1.038 110 V CB -1.058 30.686 31.823 -0.130 0.000 0.651 110 V HN 0.676 nan 8.190 nan 0.000 0.450 111 E N -0.131 119.861 120.200 -0.346 0.000 2.130 111 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 111 E C 1.914 178.324 176.600 -0.317 0.000 0.998 111 E CA 2.098 58.246 56.400 -0.419 0.000 0.806 111 E CB -0.283 29.022 29.700 -0.659 0.000 0.738 111 E HN 0.813 nan 8.360 nan 0.000 0.459 112 Y N 0.167 120.467 120.300 -0.000 0.000 2.511 112 Y HA 0.125 4.675 4.550 -0.000 0.000 0.279 112 Y C 2.083 177.987 175.900 0.008 0.000 1.157 112 Y CA -0.372 57.763 58.100 0.058 0.000 1.300 112 Y CB 0.090 38.645 38.460 0.159 0.000 1.052 112 Y HN -0.001 nan 8.280 nan 0.000 0.529 113 L N 0.736 121.874 121.223 -0.141 0.000 2.089 113 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 113 L C -0.620 176.162 176.870 -0.147 0.000 1.079 113 L CA 1.373 55.879 54.840 -0.557 0.000 0.758 113 L CB -1.556 40.098 42.059 -0.675 0.000 0.891 113 L HN 0.199 nan 8.230 nan 0.000 0.433 114 P HA -0.163 nan 4.420 nan 0.000 0.223 114 P C 1.100 178.500 177.300 0.167 0.000 1.144 114 P CA 1.314 64.535 63.100 0.202 0.000 0.783 114 P CB 0.024 31.811 31.700 0.146 0.000 0.771 115 K N -2.705 117.835 120.400 0.232 0.000 2.444 115 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 115 K C 0.105 176.913 176.600 0.346 0.000 1.024 115 K CA -0.083 56.358 56.287 0.258 0.000 1.077 115 K CB -0.001 32.651 32.500 0.254 0.000 0.833 115 K HN 0.105 nan 8.250 nan 0.000 0.517 116 W N 0.864 122.187 121.300 0.038 0.000 2.218 116 W HA 0.054 4.714 4.660 -0.000 0.000 0.326 116 W C 0.400 176.927 176.519 0.014 0.000 1.276 116 W CA -1.385 55.988 57.345 0.047 0.000 1.210 116 W CB -0.349 29.125 29.460 0.024 0.000 1.143 116 W HN 0.012 nan 8.180 nan 0.000 0.563 117 Y N 4.876 125.216 120.300 0.067 0.000 2.802 117 Y HA -0.159 4.390 4.550 -0.001 0.000 0.333 117 Y C 1.215 177.066 175.900 -0.083 0.000 1.244 117 Y CA 0.814 58.830 58.100 -0.139 0.000 1.558 117 Y CB -0.130 38.044 38.460 -0.476 0.000 1.233 117 Y HN 0.616 nan 8.280 nan 0.000 0.547 118 N N 4.051 122.288 118.700 -0.771 0.000 2.725 118 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 118 N C 0.793 176.062 175.510 -0.402 0.000 1.103 118 N CA 1.005 53.562 53.050 -0.822 0.000 0.707 118 N CB -1.273 36.321 38.487 -1.488 0.000 1.043 118 N HN 0.826 nan 8.380 nan 0.000 0.553 119 I N 0.747 121.202 120.570 -0.192 0.000 2.248 119 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 119 I C 1.868 177.872 176.117 -0.188 0.000 1.107 119 I CA 1.913 63.139 61.300 -0.123 0.000 1.373 119 I CB -0.004 37.910 38.000 -0.144 0.000 1.055 119 I HN 0.283 nan 8.210 nan 0.000 0.418 120 E N 0.601 120.691 120.200 -0.183 0.000 2.152 120 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 120 E C 2.210 178.746 176.600 -0.106 0.000 0.983 120 E CA 1.084 57.401 56.400 -0.139 0.000 0.818 120 E CB -0.377 29.274 29.700 -0.081 0.000 0.758 120 E HN 0.625 nan 8.360 nan 0.000 0.467 121 A N 1.700 124.429 122.820 -0.152 0.000 1.968 121 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 121 A C 2.186 179.812 177.584 0.071 0.000 1.169 121 A CA 0.647 52.634 52.037 -0.083 0.000 0.638 121 A CB -0.371 18.478 19.000 -0.251 0.000 0.812 121 A HN 0.193 nan 8.150 nan 0.000 0.446 122 L N -0.193 121.069 121.223 0.065 0.000 2.083 122 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 122 L C 2.095 178.982 176.870 0.029 0.000 1.083 122 L CA 1.535 56.474 54.840 0.166 0.000 0.752 122 L CB -0.616 41.565 42.059 0.205 0.000 0.899 122 L HN 0.376 nan 8.230 nan 0.000 0.433 123 L N -0.522 120.702 121.223 0.002 0.000 2.191 123 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 123 L C 1.776 178.628 176.870 -0.031 0.000 1.103 123 L CA 1.002 55.831 54.840 -0.018 0.000 0.769 123 L CB -0.627 41.393 42.059 -0.065 0.000 0.908 123 L HN 0.296 nan 8.230 nan 0.000 0.438 124 D N -0.595 119.800 120.400 -0.009 0.000 2.323 124 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 124 D C 2.241 178.540 176.300 -0.002 0.000 0.973 124 D CA 0.787 54.787 54.000 -0.000 0.000 0.874 124 D CB 0.249 41.060 40.800 0.018 0.000 0.930 124 D HN 0.326 nan 8.370 nan 0.000 0.521 125 L N 0.100 121.318 121.223 -0.009 0.000 2.249 125 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 125 L C 0.959 177.801 176.870 -0.046 0.000 1.090 125 L CA 0.266 55.097 54.840 -0.015 0.000 0.802 125 L CB 0.205 42.245 42.059 -0.031 0.000 0.947 125 L HN -0.096 nan 8.230 nan 0.000 0.453 126 V N -4.859 114.966 119.914 -0.149 0.000 3.130 126 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 126 V C -0.449 175.463 176.094 -0.303 0.000 1.158 126 V CA -0.565 61.599 62.300 -0.226 0.000 1.029 126 V CB 1.812 33.415 31.823 -0.368 0.000 1.057 126 V HN -0.105 nan 8.190 nan 0.000 0.436 127 T N 3.167 117.527 114.554 -0.324 0.000 2.743 127 T HA 0.590 4.939 4.350 -0.000 0.000 0.292 127 T C -0.512 174.063 174.700 -0.208 0.000 0.972 127 T CA 0.210 62.144 62.100 -0.277 0.000 0.967 127 T CB 0.210 68.834 68.868 -0.406 0.000 0.926 127 T HN 0.481 nan 8.240 nan 0.000 0.459 128 F N 2.300 122.257 119.950 0.012 0.000 2.484 128 F HA 0.343 4.870 4.527 -0.000 0.000 0.360 128 F C 0.514 176.367 175.800 0.087 0.000 1.101 128 F CA -0.447 57.597 58.000 0.073 0.000 1.251 128 F CB 0.736 39.734 39.000 -0.004 0.000 1.132 128 F HN 0.176 nan 8.300 nan 0.000 0.570 129 V N 3.227 123.333 119.914 0.319 0.000 2.350 129 V HA 0.509 4.629 4.120 -0.000 0.000 0.285 129 V C 0.313 176.525 176.094 0.196 0.000 1.014 129 V CA -0.828 61.605 62.300 0.220 0.000 0.831 129 V CB 1.217 33.150 31.823 0.183 0.000 1.000 129 V HN 0.889 nan 8.190 nan 0.000 0.433 130 G N 3.384 112.272 108.800 0.147 0.000 2.348 130 G HA2 0.527 4.487 3.960 -0.000 0.000 0.312 130 G HA3 0.527 4.487 3.960 -0.000 0.000 0.312 130 G C -0.631 174.324 174.900 0.092 0.000 1.126 130 G CA -0.411 44.753 45.100 0.107 0.000 0.865 130 G HN 0.521 nan 8.290 nan 0.000 0.474 131 V N 2.038 122.003 119.914 0.085 0.000 2.385 131 V HA 0.546 4.666 4.120 -0.000 0.000 0.269 131 V C 0.733 176.860 176.094 0.054 0.000 1.043 131 V CA -0.384 61.963 62.300 0.078 0.000 0.906 131 V CB 0.558 32.432 31.823 0.086 0.000 0.995 131 V HN 0.981 nan 8.190 nan 0.000 0.467 132 A N 5.969 128.826 122.820 0.060 0.000 2.320 132 A HA 0.751 5.070 4.320 -0.000 0.000 0.334 132 A C 0.185 177.807 177.584 0.063 0.000 1.147 132 A CA -0.856 51.210 52.037 0.048 0.000 0.820 132 A CB 0.789 19.843 19.000 0.090 0.000 1.218 132 A HN 0.813 nan 8.150 nan 0.000 0.482 133 R N 0.971 121.488 120.500 0.029 0.000 2.679 133 R HA 0.249 4.589 4.340 -0.000 0.000 0.268 133 R C -2.448 173.976 176.300 0.207 0.000 1.044 133 R CA -1.139 55.020 56.100 0.098 0.000 1.105 133 R CB -0.125 30.207 30.300 0.054 0.000 0.989 133 R HN 0.421 nan 8.270 nan 0.000 0.447 134 P HA -0.040 nan 4.420 nan 0.000 0.261 134 P C 0.416 177.793 177.300 0.129 0.000 1.183 134 P CA 0.971 64.145 63.100 0.123 0.000 0.761 134 P CB 0.590 32.338 31.700 0.080 0.000 0.785 135 G N 1.282 110.127 108.800 0.075 0.000 2.175 135 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.244 135 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.244 135 G C -0.437 174.410 174.900 -0.088 0.000 0.982 135 G CA -0.472 44.617 45.100 -0.019 0.000 0.641 135 G HN 0.449 nan 8.290 nan 0.000 0.527 136 Y N 0.868 121.175 120.300 0.010 0.000 2.377 136 Y HA 0.615 5.165 4.550 -0.000 0.000 0.339 136 Y C 0.624 176.528 175.900 0.007 0.000 1.011 136 Y CA -0.597 57.507 58.100 0.008 0.000 1.093 136 Y CB 1.496 39.962 38.460 0.010 0.000 1.201 136 Y HN 0.018 nan 8.280 nan 0.000 0.455 137 K N 4.449 124.953 120.400 0.172 0.000 2.185 137 K HA 0.488 4.807 4.320 -0.000 0.000 0.269 137 K C -1.175 175.497 176.600 0.120 0.000 0.987 137 K CA -0.571 55.781 56.287 0.109 0.000 0.865 137 K CB 1.327 33.855 32.500 0.048 0.000 1.090 137 K HN 0.510 nan 8.250 nan 0.000 0.450 138 L N 3.774 125.041 121.223 0.074 0.000 2.349 138 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 138 L C 0.410 177.284 176.870 0.007 0.000 1.115 138 L CA -0.549 54.312 54.840 0.034 0.000 0.820 138 L CB 0.441 42.511 42.059 0.018 0.000 1.135 138 L HN 0.352 nan 8.230 nan 0.000 0.445 139 R N 2.127 122.616 120.500 -0.018 0.000 2.229 139 R HA 0.521 4.861 4.340 -0.000 0.000 0.328 139 R C -0.399 175.854 176.300 -0.078 0.000 1.009 139 R CA -0.263 55.812 56.100 -0.042 0.000 0.864 139 R CB 1.503 31.778 30.300 -0.041 0.000 1.085 139 R HN 0.613 nan 8.270 nan 0.000 0.453 140 T N 1.967 116.469 114.554 -0.086 0.000 2.957 140 T HA 0.304 4.654 4.350 -0.000 0.000 0.336 140 T C -2.117 172.479 174.700 -0.173 0.000 1.462 140 T CA -1.037 60.982 62.100 -0.134 0.000 1.073 140 T CB 1.463 70.274 68.868 -0.094 0.000 1.319 140 T HN 0.268 nan 8.240 nan 0.000 0.485 141 P HA 0.159 nan 4.420 nan 0.000 0.222 141 P C -0.303 176.800 177.300 -0.330 0.000 1.153 141 P CA 0.756 63.621 63.100 -0.391 0.000 0.798 141 P CB -0.025 31.288 31.700 -0.644 0.000 0.796 142 Y N 0.548 120.803 120.300 -0.074 0.000 2.316 142 Y HA 0.331 4.881 4.550 -0.000 0.000 0.324 142 Y C -1.624 174.260 175.900 -0.028 0.000 1.267 142 Y CA -2.993 55.074 58.100 -0.056 0.000 1.311 142 Y CB 0.077 38.481 38.460 -0.093 0.000 1.267 142 Y HN -0.161 nan 8.280 nan 0.000 0.516 143 P HA 0.160 nan 4.420 nan 0.000 0.266 143 P C -0.877 176.495 177.300 0.120 0.000 1.586 143 P CA 0.240 63.404 63.100 0.107 0.000 1.088 143 P CB -0.209 31.543 31.700 0.086 0.000 1.584 144 I N -0.220 120.415 120.570 0.109 0.000 2.797 144 I HA 0.608 4.778 4.170 -0.000 0.000 0.307 144 I C -0.556 175.623 176.117 0.103 0.000 1.033 144 I CA -0.894 60.484 61.300 0.129 0.000 1.071 144 I CB 2.381 40.461 38.000 0.132 0.000 1.255 144 I HN -0.103 nan 8.210 nan 0.000 0.445 145 T N 2.522 117.148 114.554 0.120 0.000 2.882 145 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 145 T C -0.084 174.677 174.700 0.102 0.000 0.992 145 T CA -0.193 61.971 62.100 0.106 0.000 1.076 145 T CB 1.140 70.085 68.868 0.128 0.000 0.961 145 T HN 0.680 nan 8.240 nan 0.000 0.490 146 T N 2.712 117.316 114.554 0.082 0.000 2.797 146 T HA 0.561 4.910 4.350 -0.000 0.000 0.279 146 T C -0.480 174.266 174.700 0.077 0.000 0.991 146 T CA -0.517 61.629 62.100 0.078 0.000 0.979 146 T CB 1.056 69.965 68.868 0.067 0.000 0.943 146 T HN 0.325 nan 8.240 nan 0.000 0.444 147 V N 3.579 123.542 119.914 0.082 0.000 2.487 147 V HA 0.349 4.469 4.120 -0.000 0.000 0.298 147 V C -0.028 176.116 176.094 0.082 0.000 1.028 147 V CA -0.964 61.383 62.300 0.080 0.000 0.860 147 V CB 1.861 33.736 31.823 0.086 0.000 0.991 147 V HN 0.848 nan 8.190 nan 0.000 0.427 148 E N 5.245 125.492 120.200 0.079 0.000 2.229 148 E HA 0.585 4.935 4.350 -0.000 0.000 0.283 148 E C -1.020 175.631 176.600 0.084 0.000 1.030 148 E CA -0.135 56.314 56.400 0.083 0.000 0.836 148 E CB 1.437 31.183 29.700 0.077 0.000 1.068 148 E HN 0.505 nan 8.360 nan 0.000 0.401 149 I N 4.130 124.753 120.570 0.089 0.000 2.607 149 I HA 0.263 4.432 4.170 -0.000 0.000 0.290 149 I C -2.461 173.709 176.117 0.088 0.000 1.129 149 I CA -2.713 58.644 61.300 0.095 0.000 1.042 149 I CB 2.140 40.209 38.000 0.114 0.000 1.242 149 I HN 0.222 nan 8.210 nan 0.000 0.421 150 P HA 0.012 nan 4.420 nan 0.000 0.265 150 P C -0.493 176.858 177.300 0.085 0.000 1.193 150 P CA -0.048 63.087 63.100 0.059 0.000 0.765 150 P CB 0.526 32.238 31.700 0.020 0.000 0.823 151 E N 2.259 122.507 120.200 0.080 0.000 2.344 151 E HA 0.099 4.448 4.350 -0.000 0.000 0.270 151 E C -1.175 175.538 176.600 0.188 0.000 1.021 151 E CA -0.156 56.312 56.400 0.113 0.000 0.887 151 E CB 0.117 29.863 29.700 0.076 0.000 0.997 151 E HN 0.209 nan 8.360 nan 0.000 0.429 152 F N 4.349 124.313 119.950 0.022 0.000 2.564 152 F HA 0.421 4.948 4.527 -0.000 0.000 0.368 152 F C -0.152 175.641 175.800 -0.012 0.000 1.127 152 F CA -1.594 56.416 58.000 0.015 0.000 1.170 152 F CB 0.744 39.770 39.000 0.044 0.000 1.397 152 F HN 0.532 nan 8.300 nan 0.000 0.493 153 A N 4.669 127.609 122.820 0.201 0.000 2.604 153 A HA 0.354 4.673 4.320 -0.000 0.000 0.248 153 A C 0.132 177.625 177.584 -0.153 0.000 1.466 153 A CA 0.193 52.234 52.037 0.007 0.000 1.222 153 A CB -0.942 18.080 19.000 0.037 0.000 0.945 153 A HN 0.424 nan 8.150 nan 0.000 0.600 154 V N 0.824 120.483 119.914 -0.424 0.000 2.743 154 V HA 0.761 4.881 4.120 -0.000 0.000 0.301 154 V C 0.097 175.785 176.094 -0.677 0.000 1.057 154 V CA 0.394 62.329 62.300 -0.609 0.000 1.006 154 V CB 1.790 33.015 31.823 -0.996 0.000 1.024 154 V HN 0.850 nan 8.190 nan 0.000 0.473 155 S N 2.975 118.341 115.700 -0.556 0.000 2.579 155 S HA 0.421 4.891 4.470 -0.000 0.000 0.272 155 S C 0.581 175.087 174.600 -0.157 0.000 1.141 155 S CA 0.012 58.013 58.200 -0.330 0.000 0.843 155 S CB 1.452 64.573 63.200 -0.131 0.000 1.122 155 S HN 0.752 nan 8.310 nan 0.000 0.468 156 S N 1.748 117.506 115.700 0.098 0.000 2.365 156 S HA -0.170 4.299 4.470 -0.000 0.000 0.225 156 S C 2.253 176.828 174.600 -0.042 0.000 1.039 156 S CA 2.094 60.353 58.200 0.098 0.000 1.033 156 S CB -0.830 62.434 63.200 0.106 0.000 0.887 156 S HN 1.048 nan 8.310 nan 0.000 0.447 157 S N 2.035 117.707 115.700 -0.046 0.000 2.382 157 S HA -0.072 4.397 4.470 -0.000 0.000 0.228 157 S C 1.875 176.428 174.600 -0.078 0.000 1.027 157 S CA 1.143 59.304 58.200 -0.066 0.000 0.991 157 S CB -0.696 62.479 63.200 -0.042 0.000 0.823 157 S HN 0.356 nan 8.310 nan 0.000 0.469 158 L N 1.460 122.632 121.223 -0.085 0.000 2.042 158 L HA 0.072 4.411 4.340 -0.000 0.000 0.210 158 L C 2.274 179.088 176.870 -0.094 0.000 1.076 158 L CA 1.594 56.380 54.840 -0.089 0.000 0.749 158 L CB -0.694 41.298 42.059 -0.110 0.000 0.893 158 L HN 0.362 nan 8.230 nan 0.000 0.432 159 L N -0.823 120.341 121.223 -0.099 0.000 2.046 159 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 159 L C 2.824 179.674 176.870 -0.034 0.000 1.077 159 L CA 1.324 56.127 54.840 -0.061 0.000 0.747 159 L CB -0.545 41.528 42.059 0.023 0.000 0.896 159 L HN 0.248 nan 8.230 nan 0.000 0.432 160 R N 0.085 120.477 120.500 -0.181 0.000 2.083 160 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 160 R C 2.170 178.446 176.300 -0.041 0.000 1.137 160 R CA 1.640 57.575 56.100 -0.276 0.000 0.951 160 R CB -0.427 29.655 30.300 -0.363 0.000 0.851 160 R HN 0.458 nan 8.270 nan 0.000 0.434 161 E N 0.265 120.440 120.200 -0.042 0.000 2.049 161 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 161 E C 2.198 178.798 176.600 0.000 0.000 1.007 161 E CA 1.445 57.839 56.400 -0.010 0.000 0.809 161 E CB -0.089 29.596 29.700 -0.026 0.000 0.749 161 E HN 0.224 nan 8.360 nan 0.000 0.450 162 R N -0.327 120.146 120.500 -0.044 0.000 2.073 162 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 162 R C 2.230 178.479 176.300 -0.086 0.000 1.134 162 R CA 1.542 57.584 56.100 -0.095 0.000 0.952 162 R CB -0.356 29.833 30.300 -0.185 0.000 0.850 162 R HN 0.268 nan 8.270 nan 0.000 0.433 163 Y N 0.486 120.798 120.300 0.019 0.000 2.193 163 Y HA -0.303 4.247 4.550 -0.000 0.000 0.285 163 Y C 2.426 178.371 175.900 0.075 0.000 1.166 163 Y CA 1.583 59.726 58.100 0.072 0.000 1.181 163 Y CB -0.037 38.518 38.460 0.158 0.000 0.976 163 Y HN 0.052 nan 8.280 nan 0.000 0.520 164 K N 0.734 121.257 120.400 0.204 0.000 2.097 164 K HA -0.181 4.138 4.320 -0.000 0.000 0.205 164 K C 0.990 177.641 176.600 0.084 0.000 1.050 164 K CA 1.638 58.008 56.287 0.138 0.000 0.938 164 K CB -0.077 32.485 32.500 0.104 0.000 0.718 164 K HN 0.392 nan 8.250 nan 0.000 0.442 165 E N 0.825 121.056 120.200 0.052 0.000 2.463 165 E HA 0.006 4.355 4.350 -0.000 0.000 0.191 165 E C -0.627 175.986 176.600 0.022 0.000 1.083 165 E CA -0.044 56.373 56.400 0.027 0.000 0.872 165 E CB 0.244 29.948 29.700 0.007 0.000 0.966 165 E HN 0.135 nan 8.360 nan 0.000 0.491 166 K N 1.263 121.688 120.400 0.042 0.000 3.177 166 K HA -0.238 4.082 4.320 -0.000 0.000 0.266 166 K C -0.186 176.407 176.600 -0.012 0.000 0.937 166 K CA 0.711 57.018 56.287 0.034 0.000 0.702 166 K CB -1.122 31.403 32.500 0.041 0.000 1.365 166 K HN 0.160 nan 8.250 nan 0.000 0.466 167 K N 0.722 121.087 120.400 -0.059 0.000 2.156 167 K HA 0.217 4.536 4.320 -0.000 0.000 0.250 167 K C -0.003 176.517 176.600 -0.135 0.000 0.955 167 K CA -0.408 55.834 56.287 -0.075 0.000 0.855 167 K CB 1.456 33.917 32.500 -0.066 0.000 1.101 167 K HN 0.050 nan 8.250 nan 0.000 0.434 168 T N 1.034 115.535 114.554 -0.088 0.000 2.946 168 T HA 0.019 4.369 4.350 -0.000 0.000 0.311 168 T C 0.227 174.848 174.700 -0.132 0.000 1.063 168 T CA -0.082 61.965 62.100 -0.089 0.000 1.139 168 T CB -0.044 68.806 68.868 -0.030 0.000 0.994 168 T HN 0.669 nan 8.240 nan 0.000 0.547 169 C N 4.842 124.053 119.300 -0.147 0.000 3.240 169 C HA 0.402 4.862 4.460 -0.000 0.000 0.271 169 C C 0.730 175.718 174.990 -0.003 0.000 1.534 169 C CA -0.725 58.221 59.018 -0.120 0.000 1.796 169 C CB -1.182 26.395 27.740 -0.270 0.000 2.892 169 C HN 0.881 nan 8.230 nan 0.000 0.566 170 K N 0.639 121.019 120.400 -0.034 0.000 2.484 170 K HA 0.095 4.415 4.320 -0.000 0.000 0.280 170 K C 0.058 176.651 176.600 -0.012 0.000 1.013 170 K CA 0.728 56.924 56.287 -0.153 0.000 1.029 170 K CB 0.088 32.392 32.500 -0.328 0.000 0.902 170 K HN 0.565 nan 8.250 nan 0.000 0.481 171 Y N 0.520 120.937 120.300 0.196 0.000 4.936 171 Y HA -0.338 4.211 4.550 -0.000 0.000 0.266 171 Y C 0.740 176.876 175.900 0.393 0.000 0.909 171 Y CA 0.575 58.810 58.100 0.226 0.000 1.828 171 Y CB -1.498 37.037 38.460 0.126 0.000 1.283 171 Y HN 0.534 nan 8.280 nan 0.000 0.511 172 L N 0.298 121.794 121.223 0.455 0.000 2.354 172 L HA 0.220 4.559 4.340 -0.000 0.000 0.212 172 L C 0.738 177.833 176.870 0.375 0.000 1.091 172 L CA 0.826 55.884 54.840 0.363 0.000 0.828 172 L CB 0.278 42.410 42.059 0.122 0.000 0.973 172 L HN 0.272 nan 8.230 nan 0.000 0.461 173 L N -4.813 116.607 121.223 0.329 0.000 2.469 173 L HA 0.666 5.006 4.340 -0.000 0.000 0.256 173 L C -2.930 173.839 176.870 -0.168 0.000 1.006 173 L CA -2.144 52.691 54.840 -0.010 0.000 0.832 173 L CB 1.440 43.556 42.059 0.094 0.000 1.421 173 L HN -0.341 nan 8.230 nan 0.000 0.410 174 P HA 0.030 nan 4.420 nan 0.000 0.265 174 P C 0.189 177.492 177.300 0.004 0.000 1.193 174 P CA 0.165 63.090 63.100 -0.292 0.000 0.765 174 P CB 0.810 32.322 31.700 -0.313 0.000 0.823 175 E N 4.196 124.461 120.200 0.109 0.000 2.147 175 E HA -0.273 4.076 4.350 -0.000 0.000 0.199 175 E C 1.205 177.846 176.600 0.068 0.000 1.005 175 E CA 1.993 58.450 56.400 0.094 0.000 0.810 175 E CB -0.401 29.356 29.700 0.095 0.000 0.736 175 E HN 0.322 nan 8.360 nan 0.000 0.460 176 K N -0.567 119.861 120.400 0.046 0.000 2.097 176 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 176 K C 2.123 178.752 176.600 0.048 0.000 1.049 176 K CA 1.356 57.665 56.287 0.036 0.000 0.933 176 K CB -0.070 32.436 32.500 0.009 0.000 0.717 176 K HN 0.042 nan 8.250 nan 0.000 0.442 177 V N 1.640 121.566 119.914 0.021 0.000 2.427 177 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 177 V C 2.160 178.320 176.094 0.110 0.000 1.051 177 V CA 1.580 63.902 62.300 0.037 0.000 1.048 177 V CB -0.432 31.384 31.823 -0.012 0.000 0.666 177 V HN 0.342 nan 8.190 nan 0.000 0.456 178 Q N -0.482 119.390 119.800 0.121 0.000 2.061 178 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 178 Q C 2.395 178.461 176.000 0.111 0.000 0.984 178 Q CA 1.871 57.775 55.803 0.170 0.000 0.846 178 Q CB -0.396 28.459 28.738 0.194 0.000 0.902 178 Q HN 0.517 nan 8.270 nan 0.000 0.421 179 V N 0.274 120.243 119.914 0.093 0.000 2.287 179 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 179 V C 1.955 178.074 176.094 0.041 0.000 1.053 179 V CA 2.063 64.399 62.300 0.060 0.000 1.027 179 V CB -0.680 31.176 31.823 0.054 0.000 0.646 179 V HN 0.393 nan 8.190 nan 0.000 0.447 180 Y N 0.373 120.648 120.300 -0.041 0.000 2.114 180 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 180 Y C 2.271 178.106 175.900 -0.108 0.000 1.165 180 Y CA 2.044 60.103 58.100 -0.068 0.000 1.148 180 Y CB -0.217 38.202 38.460 -0.068 0.000 0.972 180 Y HN 0.183 nan 8.280 nan 0.000 0.504 181 I N 0.137 120.726 120.570 0.032 0.000 2.163 181 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 181 I C 2.200 178.180 176.117 -0.229 0.000 1.085 181 I CA 2.021 63.222 61.300 -0.166 0.000 1.347 181 I CB -0.388 37.426 38.000 -0.310 0.000 1.044 181 I HN 0.308 nan 8.210 nan 0.000 0.408 182 E N 0.077 120.200 120.200 -0.128 0.000 2.106 182 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 182 E C 2.180 178.713 176.600 -0.112 0.000 0.984 182 E CA 0.773 57.128 56.400 -0.075 0.000 0.806 182 E CB -0.068 29.640 29.700 0.014 0.000 0.750 182 E HN 0.206 nan 8.360 nan 0.000 0.458 183 R N 1.387 121.800 120.500 -0.145 0.000 2.083 183 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 183 R C 1.036 177.200 176.300 -0.228 0.000 1.137 183 R CA 1.902 57.900 56.100 -0.171 0.000 0.951 183 R CB -0.237 29.948 30.300 -0.192 0.000 0.851 183 R HN 0.089 nan 8.270 nan 0.000 0.434 184 N N -1.036 117.458 118.700 -0.343 0.000 2.336 184 N HA 0.166 4.906 4.740 -0.000 0.000 0.189 184 N C 0.034 175.389 175.510 -0.257 0.000 1.113 184 N CA 0.597 53.436 53.050 -0.352 0.000 0.858 184 N CB 0.947 39.097 38.487 -0.561 0.000 0.970 184 N HN 0.419 nan 8.380 nan 0.000 0.471 185 G N 1.126 109.795 108.800 -0.219 0.000 2.295 185 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 185 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 185 G C -0.115 174.659 174.900 -0.210 0.000 1.055 185 G CA -0.044 44.957 45.100 -0.165 0.000 0.922 185 G HN 0.216 nan 8.290 nan 0.000 0.503 186 L N -0.984 120.034 121.223 -0.341 0.000 2.452 186 L HA 0.353 4.692 4.340 -0.000 0.000 0.267 186 L C 1.344 177.952 176.870 -0.438 0.000 1.188 186 L CA -0.532 53.963 54.840 -0.575 0.000 0.821 186 L CB 0.250 41.714 42.059 -0.992 0.000 1.102 186 L HN 0.426 nan 8.230 nan 0.000 0.470 187 Y N -0.381 119.896 120.300 -0.039 0.000 3.790 187 Y HA -0.234 4.315 4.550 -0.000 0.000 0.226 187 Y C 0.255 176.178 175.900 0.039 0.000 1.257 187 Y CA 0.135 58.241 58.100 0.010 0.000 1.765 187 Y CB -2.609 35.870 38.460 0.032 0.000 1.552 187 Y HN 0.608 nan 8.280 nan 0.000 0.650 188 E N 0.000 120.262 120.200 0.104 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.450 56.400 0.082 0.000 0.976 188 E CB 0.000 29.733 29.700 0.054 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440