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 1bow_1_A DATA FIRST_RESID 1 DATA SEQUENCE RLGEVFVLDE EEIRIIQTEA EGIGPENVLN ASYSKLKKFI ESXXXXXNNS DATA SEQUENCE YGATFSFQPY TSIDEMTYRH IFTPVLXXXX ISSITPDMEI TTIPKGRYAC DATA SEQUENCE IAYNFSPEHY FLNLQKLIKY IADRQLTVVS DVYELIIPIH YXXXXXXEYR DATA SEQUENCE VEMKIRIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.433 176.300 0.221 0.000 0.893 1 R CA 0.000 56.241 56.100 0.234 0.000 0.921 1 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 2 L N 0.610 121.953 121.223 0.200 0.000 2.372 2 L HA 0.790 5.130 4.340 -0.000 0.000 0.273 2 L C 0.991 177.981 176.870 0.200 0.000 0.989 2 L CA 0.378 55.331 54.840 0.189 0.000 0.841 2 L CB 2.013 44.162 42.059 0.150 0.000 1.225 2 L HN 0.899 nan 8.230 nan 0.000 0.414 3 G N 2.710 111.644 108.800 0.224 0.000 2.167 3 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.194 3 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.194 3 G C -0.377 174.584 174.900 0.102 0.000 1.027 3 G CA 0.113 45.316 45.100 0.170 0.000 0.717 3 G HN 0.607 nan 8.290 nan 0.000 0.501 4 E N -0.866 119.406 120.200 0.119 0.000 2.352 4 E HA 0.529 4.879 4.350 -0.000 0.000 0.280 4 E C -0.438 176.124 176.600 -0.063 0.000 0.930 4 E CA -1.282 55.112 56.400 -0.009 0.000 0.765 4 E CB 2.148 31.796 29.700 -0.086 0.000 1.219 4 E HN 0.241 nan 8.360 nan 0.000 0.434 5 V N 2.275 122.065 119.914 -0.207 0.000 2.572 5 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 5 V C -0.560 175.233 176.094 -0.501 0.000 1.039 5 V CA 0.345 62.445 62.300 -0.333 0.000 1.055 5 V CB -0.706 30.738 31.823 -0.631 0.000 0.969 5 V HN 0.511 nan 8.190 nan 0.000 0.482 6 F N 2.473 122.307 119.950 -0.194 0.000 2.603 6 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 6 F C -0.196 175.539 175.800 -0.108 0.000 1.066 6 F CA -0.849 57.091 58.000 -0.099 0.000 0.941 6 F CB 2.288 41.270 39.000 -0.029 0.000 1.291 6 F HN 0.137 nan 8.300 nan 0.000 0.472 7 V N 4.299 124.326 119.914 0.189 0.000 2.350 7 V HA 0.523 4.643 4.120 -0.000 0.000 0.285 7 V C -0.399 175.776 176.094 0.135 0.000 1.014 7 V CA -0.592 61.781 62.300 0.122 0.000 0.831 7 V CB 1.075 32.965 31.823 0.112 0.000 1.000 7 V HN 0.539 nan 8.190 nan 0.000 0.433 8 L N 1.902 123.201 121.223 0.126 0.000 2.271 8 L HA 0.830 5.169 4.340 -0.000 0.000 0.265 8 L C -0.867 176.076 176.870 0.121 0.000 1.013 8 L CA -0.970 53.928 54.840 0.096 0.000 0.820 8 L CB 1.630 43.720 42.059 0.051 0.000 1.352 8 L HN 0.294 nan 8.230 nan 0.000 0.443 9 D N 0.710 121.161 120.400 0.085 0.000 2.460 9 D HA 0.254 4.894 4.640 -0.000 0.000 0.232 9 D C -0.645 175.702 176.300 0.077 0.000 1.079 9 D CA -0.280 53.778 54.000 0.097 0.000 0.864 9 D CB 0.939 41.772 40.800 0.056 0.000 1.048 9 D HN 0.372 nan 8.370 nan 0.000 0.523 10 E N 1.417 121.690 120.200 0.121 0.000 2.318 10 E HA 0.445 4.795 4.350 -0.000 0.000 0.265 10 E C 0.730 177.341 176.600 0.018 0.000 1.069 10 E CA -0.312 56.087 56.400 -0.002 0.000 0.893 10 E CB 0.691 30.262 29.700 -0.215 0.000 1.076 10 E HN 0.530 nan 8.360 nan 0.000 0.414 11 E N 1.159 121.337 120.200 -0.036 0.000 2.790 11 E HA 0.165 4.515 4.350 -0.000 0.000 0.256 11 E C 0.035 176.608 176.600 -0.045 0.000 1.246 11 E CA -0.533 55.852 56.400 -0.025 0.000 1.041 11 E CB 0.241 nan 29.700 nan 0.000 1.272 11 E HN 0.580 nan 8.360 nan 0.000 0.603 12 E N -0.145 120.031 120.200 -0.040 0.000 2.216 12 E HA 0.484 4.834 4.350 -0.000 0.000 0.279 12 E C -0.898 175.656 176.600 -0.077 0.000 0.997 12 E CA -0.430 55.936 56.400 -0.057 0.000 0.817 12 E CB 0.768 30.449 29.700 -0.032 0.000 1.096 12 E HN 0.494 nan 8.360 nan 0.000 0.393 13 I N 3.504 124.005 120.570 -0.115 0.000 2.377 13 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 13 I C 0.320 176.387 176.117 -0.084 0.000 0.987 13 I CA -0.901 60.337 61.300 -0.103 0.000 1.185 13 I CB 1.579 39.493 38.000 -0.143 0.000 1.341 13 I HN 0.460 nan 8.210 nan 0.000 0.455 14 R N 6.292 126.765 120.500 -0.045 0.000 2.349 14 R HA 0.703 5.043 4.340 -0.000 0.000 0.299 14 R C -0.635 175.664 176.300 -0.002 0.000 1.027 14 R CA -0.271 55.812 56.100 -0.027 0.000 0.958 14 R CB 1.089 31.380 30.300 -0.015 0.000 1.047 14 R HN 0.681 nan 8.270 nan 0.000 0.468 15 I N -0.698 119.877 120.570 0.008 0.000 3.095 15 I HA 0.546 4.716 4.170 -0.000 0.000 0.310 15 I C -1.278 174.881 176.117 0.070 0.000 1.196 15 I CA -1.336 60.006 61.300 0.071 0.000 0.985 15 I CB 1.910 39.975 38.000 0.107 0.000 1.250 15 I HN 0.281 nan 8.210 nan 0.000 0.446 16 I N 2.808 123.446 120.570 0.113 0.000 2.433 16 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 16 I C -0.404 175.797 176.117 0.139 0.000 1.001 16 I CA -0.128 61.223 61.300 0.086 0.000 1.119 16 I CB 1.712 39.751 38.000 0.065 0.000 1.289 16 I HN 0.885 nan 8.210 nan 0.000 0.438 17 Q N 3.982 123.840 119.800 0.097 0.000 2.511 17 Q HA 0.888 5.228 4.340 -0.000 0.000 0.289 17 Q C -1.368 174.667 176.000 0.058 0.000 1.021 17 Q CA -0.928 54.952 55.803 0.129 0.000 0.785 17 Q CB 2.605 31.428 28.738 0.142 0.000 1.472 17 Q HN 0.583 nan 8.270 nan 0.000 0.411 18 T N -2.321 112.292 114.554 0.098 0.000 2.812 18 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 18 T C -0.733 174.078 174.700 0.187 0.000 1.159 18 T CA -0.915 61.251 62.100 0.109 0.000 1.008 18 T CB 1.540 70.503 68.868 0.158 0.000 1.289 18 T HN 0.559 nan 8.240 nan 0.000 0.514 19 E N 0.527 120.858 120.200 0.218 0.000 2.376 19 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 19 E C -0.139 176.527 176.600 0.110 0.000 1.009 19 E CA 0.064 56.620 56.400 0.260 0.000 0.902 19 E CB 0.706 30.534 29.700 0.213 0.000 0.972 19 E HN 0.855 nan 8.360 nan 0.000 0.439 20 A N 4.660 127.480 122.820 -0.002 0.000 3.094 20 A HA 0.163 4.483 4.320 -0.000 0.000 0.288 20 A C -0.517 177.035 177.584 -0.054 0.000 1.519 20 A CA -0.574 51.307 52.037 -0.261 0.000 1.227 20 A CB -0.517 18.365 19.000 -0.197 0.000 1.175 20 A HN 0.671 nan 8.150 nan 0.000 0.568 21 E N 0.952 121.213 120.200 0.102 0.000 2.672 21 E HA 0.224 4.574 4.350 -0.000 0.000 0.234 21 E C 1.477 178.156 176.600 0.132 0.000 1.162 21 E CA 0.974 57.469 56.400 0.158 0.000 0.952 21 E CB -0.355 29.485 29.700 0.234 0.000 0.987 21 E HN 0.964 nan 8.360 nan 0.000 0.507 22 G N 4.076 112.921 108.800 0.075 0.000 2.855 22 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.231 22 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.231 22 G C 0.615 175.537 174.900 0.035 0.000 1.242 22 G CA 0.099 45.230 45.100 0.051 0.000 0.789 22 G HN 0.633 nan 8.290 nan 0.000 0.517 23 I N 2.871 123.484 120.570 0.072 0.000 3.075 23 I HA 0.318 4.488 4.170 -0.000 0.000 0.320 23 I C 0.939 177.082 176.117 0.044 0.000 1.211 23 I CA 1.850 63.197 61.300 0.079 0.000 1.463 23 I CB 0.038 38.120 38.000 0.136 0.000 1.308 23 I HN 0.711 nan 8.210 nan 0.000 0.553 24 G N 6.304 115.051 108.800 -0.088 0.000 2.727 24 G HA2 0.484 4.444 3.960 -0.000 0.000 0.289 24 G HA3 0.484 4.444 3.960 -0.000 0.000 0.289 24 G C -2.557 172.030 174.900 -0.522 0.000 1.418 24 G CA -0.598 44.205 45.100 -0.495 0.000 0.818 24 G HN 0.345 nan 8.290 nan 0.000 0.486 25 P HA -0.145 nan 4.420 nan 0.000 0.216 25 P C 1.546 178.603 177.300 -0.405 0.000 1.154 25 P CA 1.968 64.726 63.100 -0.571 0.000 0.865 25 P CB 0.100 31.427 31.700 -0.622 0.000 0.789 26 E N -0.103 119.889 120.200 -0.346 0.000 2.171 26 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 26 E C 1.395 177.887 176.600 -0.179 0.000 0.997 26 E CA 1.750 58.003 56.400 -0.244 0.000 0.810 26 E CB -1.264 28.311 29.700 -0.208 0.000 0.738 26 E HN 0.455 nan 8.360 nan 0.000 0.467 27 N N 0.487 119.094 118.700 -0.155 0.000 2.333 27 N HA -0.043 4.697 4.740 -0.000 0.000 0.178 27 N C 1.701 177.146 175.510 -0.108 0.000 1.018 27 N CA 0.673 53.668 53.050 -0.092 0.000 0.882 27 N CB 0.119 38.586 38.487 -0.035 0.000 0.984 27 N HN -0.069 nan 8.380 nan 0.000 0.434 28 V N 0.688 120.502 119.914 -0.167 0.000 2.719 28 V HA -0.024 4.096 4.120 -0.000 0.000 0.252 28 V C 1.534 177.444 176.094 -0.307 0.000 1.065 28 V CA 1.147 63.273 62.300 -0.290 0.000 1.086 28 V CB -0.148 31.384 31.823 -0.485 0.000 0.700 28 V HN 0.234 nan 8.190 nan 0.000 0.467 29 L N 0.150 121.232 121.223 -0.234 0.000 2.478 29 L HA 0.084 4.423 4.340 -0.000 0.000 0.223 29 L C 1.643 178.480 176.870 -0.056 0.000 1.140 29 L CA 1.076 55.856 54.840 -0.100 0.000 0.842 29 L CB -0.470 41.514 42.059 -0.124 0.000 0.953 29 L HN 0.283 nan 8.230 nan 0.000 0.452 30 N N -0.925 117.729 118.700 -0.077 0.000 2.280 30 N HA 0.293 5.033 4.740 -0.000 0.000 0.192 30 N C 0.501 175.995 175.510 -0.027 0.000 1.109 30 N CA 0.704 53.726 53.050 -0.046 0.000 0.855 30 N CB 0.763 39.218 38.487 -0.053 0.000 0.974 30 N HN 0.326 nan 8.380 nan 0.000 0.482 31 A N -0.662 122.137 122.820 -0.035 0.000 4.258 31 A HA 0.704 5.024 4.320 -0.000 0.000 0.158 31 A C -0.766 176.811 177.584 -0.011 0.000 0.780 31 A CA -0.085 51.944 52.037 -0.014 0.000 1.200 31 A CB 0.086 19.073 19.000 -0.021 0.000 2.104 31 A HN 0.115 nan 8.150 nan 0.000 0.922 32 S N -2.237 113.444 115.700 -0.032 0.000 2.667 32 S HA 0.605 5.075 4.470 -0.000 0.000 0.292 32 S C -0.170 174.316 174.600 -0.191 0.000 1.126 32 S CA -0.312 57.862 58.200 -0.045 0.000 0.881 32 S CB 0.702 63.980 63.200 0.130 0.000 1.132 32 S HN 0.544 nan 8.310 nan 0.000 0.492 33 Y N 1.111 121.175 120.300 -0.393 0.000 2.639 33 Y HA 0.040 4.590 4.550 -0.000 0.000 0.297 33 Y C 2.608 178.483 175.900 -0.041 0.000 1.151 33 Y CA 0.742 58.623 58.100 -0.365 0.000 1.335 33 Y CB -0.527 37.457 38.460 -0.793 0.000 0.994 33 Y HN 0.701 nan 8.280 nan 0.000 0.548 34 S N -0.414 115.360 115.700 0.123 0.000 2.419 34 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 34 S C 2.067 176.677 174.600 0.017 0.000 1.019 34 S CA 0.900 59.165 58.200 0.108 0.000 0.982 34 S CB -0.044 63.230 63.200 0.123 0.000 0.789 34 S HN 0.390 nan 8.310 nan 0.000 0.490 35 K N 1.669 122.089 120.400 0.034 0.000 1.991 35 K HA -0.062 4.258 4.320 -0.000 0.000 0.212 35 K C 2.019 178.677 176.600 0.097 0.000 1.049 35 K CA 1.098 57.415 56.287 0.050 0.000 0.932 35 K CB -1.167 31.363 32.500 0.049 0.000 0.717 35 K HN 0.390 nan 8.250 nan 0.000 0.441 36 L N 1.145 122.432 121.223 0.107 0.000 2.043 36 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 36 L C 2.748 179.587 176.870 -0.052 0.000 1.075 36 L CA 1.518 56.415 54.840 0.095 0.000 0.752 36 L CB -0.709 41.421 42.059 0.117 0.000 0.891 36 L HN 0.240 nan 8.230 nan 0.000 0.432 37 K N 0.812 120.964 120.400 -0.415 0.000 2.107 37 K HA -0.281 4.039 4.320 -0.000 0.000 0.211 37 K C 2.114 178.572 176.600 -0.236 0.000 1.049 37 K CA 1.905 57.818 56.287 -0.624 0.000 0.927 37 K CB -0.002 32.091 32.500 -0.677 0.000 0.714 37 K HN 0.026 nan 8.250 nan 0.000 0.452 38 K N -0.381 119.948 120.400 -0.118 0.000 2.113 38 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 38 K C 1.744 178.288 176.600 -0.094 0.000 1.047 38 K CA 1.682 57.909 56.287 -0.100 0.000 0.928 38 K CB -0.281 32.152 32.500 -0.111 0.000 0.716 38 K HN 0.143 nan 8.250 nan 0.000 0.446 39 F N -0.821 119.077 119.950 -0.087 0.000 2.293 39 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 39 F C 1.479 177.250 175.800 -0.048 0.000 1.086 39 F CA 0.751 58.723 58.000 -0.047 0.000 1.375 39 F CB 0.169 39.154 39.000 -0.025 0.000 1.045 39 F HN -0.056 nan 8.300 nan 0.000 0.516 40 I N -0.938 119.695 120.570 0.104 0.000 3.927 40 I HA 0.074 4.244 4.170 -0.000 0.000 0.332 40 I C 1.401 177.503 176.117 -0.024 0.000 1.485 40 I CA 0.353 61.675 61.300 0.037 0.000 1.131 40 I CB -0.345 37.661 38.000 0.010 0.000 1.092 40 I HN -0.062 nan 8.210 nan 0.000 0.410 41 E N -0.254 119.918 120.200 -0.047 0.000 2.409 41 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 41 E C 0.722 177.300 176.600 -0.036 0.000 1.024 41 E CA 0.375 56.740 56.400 -0.059 0.000 0.861 41 E CB 0.233 29.889 29.700 -0.073 0.000 0.788 41 E HN 0.490 nan 8.360 nan 0.000 0.521 49 N N -0.677 118.035 118.700 0.021 0.000 2.305 49 N HA 0.108 4.847 4.740 -0.000 0.000 0.179 49 N C -0.468 175.095 175.510 0.089 0.000 1.019 49 N CA 1.131 54.204 53.050 0.038 0.000 0.869 49 N CB 0.107 38.599 38.487 0.010 0.000 1.000 49 N HN 0.536 nan 8.380 nan 0.000 0.431 50 S N -0.780 114.940 115.700 0.034 0.000 2.617 50 S HA 0.497 4.966 4.470 -0.000 0.000 0.283 50 S C -0.615 173.973 174.600 -0.019 0.000 1.189 50 S CA -0.794 57.381 58.200 -0.041 0.000 1.036 50 S CB 0.898 64.029 63.200 -0.115 0.000 1.014 50 S HN 0.336 nan 8.310 nan 0.000 0.522 51 Y N -1.170 118.976 120.300 -0.256 0.000 2.698 51 Y HA 0.992 5.542 4.550 -0.000 0.000 0.332 51 Y C 0.160 175.663 175.900 -0.661 0.000 1.119 51 Y CA -1.062 56.779 58.100 -0.432 0.000 1.109 51 Y CB 0.784 39.060 38.460 -0.307 0.000 1.308 51 Y HN 1.033 nan 8.280 nan 0.000 0.499 52 G N -0.731 107.528 108.800 -0.903 0.000 2.600 52 G HA2 0.737 4.697 3.960 -0.000 0.000 0.293 52 G HA3 0.737 4.697 3.960 -0.000 0.000 0.293 52 G C -2.152 172.447 174.900 -0.501 0.000 1.408 52 G CA -0.477 44.084 45.100 -0.898 0.000 0.782 52 G HN 1.223 nan 8.290 nan 0.000 0.482 53 A N -1.044 121.776 122.820 0.000 0.000 2.527 53 A HA 0.943 5.263 4.320 -0.000 0.000 0.293 53 A C -0.612 177.181 177.584 0.348 0.000 1.117 53 A CA -0.523 51.537 52.037 0.038 0.000 0.723 53 A CB 1.915 20.511 19.000 -0.672 0.000 1.313 53 A HN 1.016 nan 8.150 nan 0.000 0.411 54 T N 0.924 115.657 114.554 0.298 0.000 2.893 54 T HA 0.739 5.088 4.350 -0.000 0.000 0.293 54 T C -1.359 173.512 174.700 0.285 0.000 1.027 54 T CA -0.089 62.102 62.100 0.151 0.000 0.988 54 T CB 0.759 69.647 68.868 0.033 0.000 1.043 54 T HN 1.107 nan 8.240 nan 0.000 0.461 55 F N -0.163 119.871 119.950 0.139 0.000 2.641 55 F HA 0.757 5.283 4.527 -0.000 0.000 0.308 55 F C -0.133 175.749 175.800 0.136 0.000 1.105 55 F CA -1.282 56.809 58.000 0.152 0.000 0.964 55 F CB 0.922 40.040 39.000 0.196 0.000 1.294 55 F HN 0.428 nan 8.300 nan 0.000 0.442 56 S N 2.165 118.086 115.700 0.368 0.000 2.552 56 S HA 0.168 4.637 4.470 -0.000 0.000 0.289 56 S C -0.561 174.290 174.600 0.417 0.000 1.304 56 S CA -0.343 58.026 58.200 0.281 0.000 1.063 56 S CB -0.197 63.137 63.200 0.223 0.000 0.848 56 S HN 0.621 nan 8.310 nan 0.000 0.499 57 F N 5.930 125.954 119.950 0.123 0.000 2.444 57 F HA 0.418 4.945 4.527 -0.000 0.000 0.360 57 F C 0.365 176.189 175.800 0.039 0.000 1.106 57 F CA 0.153 58.234 58.000 0.135 0.000 1.170 57 F CB 0.324 39.342 39.000 0.030 0.000 1.113 57 F HN 0.527 nan 8.300 nan 0.000 0.521 58 Q N 7.046 126.387 119.800 -0.764 0.000 2.511 58 Q HA 0.309 4.649 4.340 -0.000 0.000 0.289 58 Q C -2.703 172.715 176.000 -0.970 0.000 1.021 58 Q CA -1.871 53.390 55.803 -0.903 0.000 0.785 58 Q CB 2.054 30.151 28.738 -1.068 0.000 1.472 58 Q HN 0.371 nan 8.270 nan 0.000 0.411 59 P HA 0.204 nan 4.420 nan 0.000 0.225 59 P C -0.845 176.305 177.300 -0.251 0.000 1.830 59 P CA -0.233 62.650 63.100 -0.361 0.000 1.051 59 P CB -0.655 30.918 31.700 -0.211 0.000 1.929 60 Y N 0.802 121.044 120.300 -0.096 0.000 2.578 60 Y HA 0.054 4.604 4.550 -0.000 0.000 0.339 60 Y C 2.282 178.253 175.900 0.118 0.000 1.231 60 Y CA 0.799 58.920 58.100 0.035 0.000 1.461 60 Y CB 0.357 38.891 38.460 0.123 0.000 1.323 60 Y HN 0.243 nan 8.280 nan 0.000 0.590 61 T N -2.664 112.087 114.554 0.327 0.000 3.044 61 T HA 0.345 4.695 4.350 -0.000 0.000 0.260 61 T C -0.143 174.803 174.700 0.411 0.000 1.019 61 T CA 0.275 62.555 62.100 0.299 0.000 0.921 61 T CB -0.298 68.654 68.868 0.141 0.000 1.053 61 T HN 0.634 nan 8.240 nan 0.000 0.533 62 S N 0.545 116.483 115.700 0.398 0.000 2.608 62 S HA 0.441 4.911 4.470 -0.000 0.000 0.285 62 S C -1.338 173.048 174.600 -0.356 0.000 1.108 62 S CA -1.222 56.870 58.200 -0.179 0.000 0.858 62 S CB 0.340 63.471 63.200 -0.115 0.000 1.077 62 S HN 0.260 nan 8.310 nan 0.000 0.450 63 I N 3.147 123.259 120.570 -0.763 0.000 2.363 63 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 63 I C 0.387 176.303 176.117 -0.334 0.000 1.075 63 I CA 0.520 61.516 61.300 -0.505 0.000 1.333 63 I CB -0.217 37.484 38.000 -0.497 0.000 1.415 63 I HN 1.096 nan 8.210 nan 0.000 0.502 64 D N 2.074 122.317 120.400 -0.261 0.000 4.298 64 D HA -0.175 4.465 4.640 -0.000 0.000 0.242 64 D C 0.844 177.065 176.300 -0.131 0.000 0.396 64 D CA -0.214 53.677 54.000 -0.181 0.000 0.661 64 D CB -0.530 40.185 40.800 -0.141 0.000 1.605 64 D HN 0.427 nan 8.370 nan 0.000 0.099 65 E N 0.079 120.220 120.200 -0.099 0.000 2.158 65 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 65 E C 0.442 177.023 176.600 -0.032 0.000 0.982 65 E CA 0.607 57.022 56.400 0.025 0.000 0.823 65 E CB 0.099 29.929 29.700 0.217 0.000 0.766 65 E HN 0.424 nan 8.360 nan 0.000 0.468 66 M N 0.383 119.798 119.600 -0.309 0.000 2.242 66 M HA 0.159 4.638 4.480 -0.000 0.000 0.344 66 M C 0.200 176.274 176.300 -0.376 0.000 1.140 66 M CA 0.295 55.285 55.300 -0.517 0.000 1.160 66 M CB 1.338 33.394 32.600 -0.907 0.000 1.491 66 M HN -0.189 nan 8.290 nan 0.000 0.459 67 T N 0.813 115.170 114.554 -0.328 0.000 3.193 67 T HA 0.430 4.780 4.350 -0.000 0.000 0.332 67 T C -1.270 173.353 174.700 -0.128 0.000 1.208 67 T CA -0.726 61.233 62.100 -0.235 0.000 1.080 67 T CB 0.616 69.431 68.868 -0.088 0.000 1.180 67 T HN 0.433 nan 8.240 nan 0.000 0.469 68 Y N 2.594 122.886 120.300 -0.015 0.000 2.379 68 Y HA 0.453 5.002 4.550 -0.000 0.000 0.337 68 Y C 1.900 177.799 175.900 -0.001 0.000 1.238 68 Y CA -0.759 57.373 58.100 0.054 0.000 1.405 68 Y CB 0.800 39.274 38.460 0.024 0.000 1.310 68 Y HN 0.778 nan 8.280 nan 0.000 0.569 69 R N -0.040 120.558 120.500 0.164 0.000 2.121 69 R HA 0.191 4.531 4.340 -0.000 0.000 0.206 69 R C -0.666 175.494 176.300 -0.234 0.000 1.094 69 R CA 0.402 56.431 56.100 -0.118 0.000 1.055 69 R CB 0.371 30.522 30.300 -0.249 0.000 0.964 69 R HN 0.882 nan 8.270 nan 0.000 0.473 70 H N -0.734 118.402 119.070 0.110 0.000 2.930 70 H HA 0.381 4.937 4.556 -0.000 0.000 0.371 70 H C -1.214 174.169 175.328 0.092 0.000 1.169 70 H CA -1.231 54.867 56.048 0.083 0.000 1.157 70 H CB 2.112 31.944 29.762 0.116 0.000 1.789 70 H HN -0.048 nan 8.280 nan 0.000 0.547 71 I N 3.190 123.862 120.570 0.170 0.000 2.441 71 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 71 I C -0.388 175.858 176.117 0.216 0.000 0.994 71 I CA -0.915 60.427 61.300 0.070 0.000 1.144 71 I CB 0.344 38.285 38.000 -0.100 0.000 1.314 71 I HN 0.499 nan 8.210 nan 0.000 0.445 72 F N 1.979 121.965 119.950 0.061 0.000 2.706 72 F HA 0.912 5.439 4.527 -0.000 0.000 0.328 72 F C -0.734 175.107 175.800 0.068 0.000 1.123 72 F CA -0.861 57.176 58.000 0.062 0.000 0.978 72 F CB 1.783 40.825 39.000 0.070 0.000 1.404 72 F HN 0.302 nan 8.300 nan 0.000 0.497 73 T N 1.090 115.743 114.554 0.166 0.000 3.041 73 T HA 0.459 4.809 4.350 -0.000 0.000 0.321 73 T C -3.097 171.707 174.700 0.172 0.000 1.184 73 T CA -1.145 60.988 62.100 0.055 0.000 1.050 73 T CB 2.170 71.053 68.868 0.026 0.000 1.159 73 T HN 0.345 nan 8.240 nan 0.000 0.469 74 P HA 0.309 nan 4.420 nan 0.000 0.270 74 P C -0.268 177.066 177.300 0.056 0.000 1.223 74 P CA -0.488 62.673 63.100 0.102 0.000 0.785 74 P CB 0.551 32.287 31.700 0.060 0.000 0.923 75 V N 1.434 121.370 119.914 0.036 0.000 3.240 75 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 75 V C -0.784 175.315 176.094 0.007 0.000 1.227 75 V CA -0.616 61.696 62.300 0.021 0.000 1.047 75 V CB 1.511 33.346 31.823 0.019 0.000 1.203 75 V HN 0.323 nan 8.190 nan 0.000 0.471 82 S N -0.382 115.319 115.700 0.002 0.000 2.690 82 S HA 0.627 5.097 4.470 -0.000 0.000 0.285 82 S C 0.797 175.399 174.600 0.002 0.000 1.135 82 S CA 0.092 58.293 58.200 0.002 0.000 1.020 82 S CB 1.381 64.581 63.200 0.001 0.000 1.159 82 S HN 0.422 nan 8.310 nan 0.000 0.534 83 S N -0.552 115.149 115.700 0.002 0.000 3.812 83 S HA -0.188 4.281 4.470 -0.000 0.000 0.341 83 S C -0.297 174.305 174.600 0.003 0.000 1.057 83 S CA 0.506 58.707 58.200 0.002 0.000 1.015 83 S CB -2.182 61.019 63.200 0.001 0.000 0.893 83 S HN 1.196 nan 8.310 nan 0.000 0.476 84 I N 0.900 121.473 120.570 0.005 0.000 2.441 84 I HA 0.804 4.973 4.170 -0.000 0.000 0.295 84 I C 0.440 176.562 176.117 0.008 0.000 0.994 84 I CA 0.060 61.364 61.300 0.007 0.000 1.144 84 I CB 2.068 40.073 38.000 0.009 0.000 1.314 84 I HN 0.305 nan 8.210 nan 0.000 0.445 85 T N 3.673 118.233 114.554 0.009 0.000 2.770 85 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 85 T C -2.280 172.428 174.700 0.013 0.000 0.981 85 T CA -1.171 60.935 62.100 0.010 0.000 0.955 85 T CB 0.566 69.441 68.868 0.011 0.000 1.060 85 T HN 0.489 nan 8.240 nan 0.000 0.531 86 P HA 0.267 nan 4.420 nan 0.000 0.329 86 P C 0.162 177.476 177.300 0.023 0.000 1.319 86 P CA 0.421 63.531 63.100 0.016 0.000 0.742 86 P CB -0.122 31.588 31.700 0.017 0.000 1.564 87 D N -4.516 115.901 120.400 0.028 0.000 3.006 87 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 87 D C -0.503 175.824 176.300 0.045 0.000 1.116 87 D CA 1.511 55.536 54.000 0.041 0.000 0.998 87 D CB -1.616 39.210 40.800 0.043 0.000 1.124 87 D HN 0.112 nan 8.370 nan 0.000 0.413 88 M N 0.116 119.734 119.600 0.031 0.000 2.324 88 M HA 0.372 4.852 4.480 -0.000 0.000 0.288 88 M C -0.826 175.481 176.300 0.011 0.000 1.097 88 M CA -0.447 54.870 55.300 0.029 0.000 0.928 88 M CB 2.199 34.817 32.600 0.030 0.000 1.648 88 M HN 0.260 nan 8.290 nan 0.000 0.460 89 E N 3.418 123.616 120.200 -0.003 0.000 2.227 89 E HA 0.688 5.038 4.350 -0.000 0.000 0.268 89 E C -1.491 175.103 176.600 -0.009 0.000 0.907 89 E CA -0.635 55.754 56.400 -0.018 0.000 0.786 89 E CB 2.043 31.708 29.700 -0.059 0.000 1.191 89 E HN 0.687 nan 8.360 nan 0.000 0.411 90 I N 3.627 124.193 120.570 -0.007 0.000 2.321 90 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 90 I C -0.116 175.995 176.117 -0.010 0.000 0.998 90 I CA -0.235 61.064 61.300 -0.002 0.000 1.227 90 I CB 1.414 39.415 38.000 0.001 0.000 1.368 90 I HN 0.596 nan 8.210 nan 0.000 0.466 91 T N 1.295 115.842 114.554 -0.013 0.000 2.612 91 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 91 T C -0.262 174.420 174.700 -0.030 0.000 1.148 91 T CA -0.737 61.350 62.100 -0.020 0.000 1.077 91 T CB 1.839 70.692 68.868 -0.026 0.000 1.591 91 T HN 0.627 nan 8.240 nan 0.000 0.479 92 T N -1.885 112.644 114.554 -0.043 0.000 2.696 92 T HA 0.754 5.103 4.350 -0.000 0.000 0.291 92 T C -1.281 173.345 174.700 -0.123 0.000 1.095 92 T CA -0.958 61.097 62.100 -0.074 0.000 1.026 92 T CB 1.143 69.981 68.868 -0.050 0.000 1.390 92 T HN 0.646 nan 8.240 nan 0.000 0.513 93 I N 2.553 123.010 120.570 -0.188 0.000 2.621 93 I HA 0.315 4.484 4.170 -0.000 0.000 0.276 93 I C -2.438 173.600 176.117 -0.131 0.000 1.118 93 I CA -2.485 58.629 61.300 -0.309 0.000 1.159 93 I CB 1.403 39.050 38.000 -0.589 0.000 1.357 93 I HN 0.483 nan 8.210 nan 0.000 0.513 94 P HA -0.137 nan 4.420 nan 0.000 0.268 94 P C -0.485 176.870 177.300 0.091 0.000 1.171 94 P CA 0.157 63.276 63.100 0.033 0.000 0.761 94 P CB 0.397 32.129 31.700 0.052 0.000 0.786 95 K N 1.631 122.066 120.400 0.059 0.000 2.355 95 K HA 0.581 4.901 4.320 -0.000 0.000 0.270 95 K C 0.382 177.057 176.600 0.125 0.000 1.003 95 K CA -0.053 56.286 56.287 0.087 0.000 0.957 95 K CB 0.255 32.776 32.500 0.036 0.000 0.939 95 K HN 0.746 nan 8.250 nan 0.000 0.482 96 G N 1.350 110.267 108.800 0.195 0.000 2.325 96 G HA2 0.177 4.137 3.960 -0.000 0.000 0.295 96 G HA3 0.177 4.137 3.960 -0.000 0.000 0.295 96 G C -1.632 173.312 174.900 0.073 0.000 1.274 96 G CA -1.165 43.971 45.100 0.059 0.000 0.857 96 G HN 0.587 nan 8.290 nan 0.000 0.499 97 R N -0.253 120.183 120.500 -0.107 0.000 2.254 97 R HA 0.604 4.943 4.340 -0.000 0.000 0.318 97 R C -1.305 174.861 176.300 -0.225 0.000 1.031 97 R CA -0.311 55.758 56.100 -0.052 0.000 0.905 97 R CB 0.656 30.926 30.300 -0.050 0.000 1.050 97 R HN 0.477 nan 8.270 nan 0.000 0.456 98 Y N 0.708 121.006 120.300 -0.005 0.000 2.446 98 Y HA 0.480 5.030 4.550 -0.000 0.000 0.345 98 Y C -0.002 175.889 175.900 -0.015 0.000 0.984 98 Y CA -0.923 57.172 58.100 -0.008 0.000 1.058 98 Y CB 2.278 40.732 38.460 -0.010 0.000 1.220 98 Y HN 0.588 nan 8.280 nan 0.000 0.455 99 A N 2.290 125.165 122.820 0.092 0.000 2.260 99 A HA 0.561 4.881 4.320 -0.000 0.000 0.312 99 A C -0.725 176.876 177.584 0.029 0.000 1.321 99 A CA -0.492 51.527 52.037 -0.031 0.000 0.928 99 A CB -0.215 18.721 19.000 -0.107 0.000 1.158 99 A HN 0.845 nan 8.150 nan 0.000 0.542 100 C N 3.536 122.858 119.300 0.037 0.000 2.529 100 C HA 0.850 5.310 4.460 -0.000 0.000 0.329 100 C C -0.504 174.538 174.990 0.087 0.000 1.194 100 C CA -0.660 58.407 59.018 0.082 0.000 1.779 100 C CB 0.559 28.355 27.740 0.093 0.000 2.322 100 C HN 0.859 nan 8.230 nan 0.000 0.500 101 I N 4.733 125.379 120.570 0.127 0.000 2.529 101 I HA 0.585 4.755 4.170 -0.000 0.000 0.284 101 I C -0.387 175.886 176.117 0.260 0.000 1.088 101 I CA -0.010 61.395 61.300 0.175 0.000 1.062 101 I CB 1.191 39.274 38.000 0.138 0.000 1.218 101 I HN 0.899 nan 8.210 nan 0.000 0.442 102 A N 7.083 130.054 122.820 0.252 0.000 2.324 102 A HA 0.864 5.183 4.320 -0.000 0.000 0.330 102 A C -1.426 176.363 177.584 0.342 0.000 1.165 102 A CA -0.272 51.897 52.037 0.219 0.000 0.813 102 A CB 0.953 20.017 19.000 0.107 0.000 1.197 102 A HN 0.787 nan 8.150 nan 0.000 0.484 103 Y N -0.364 120.016 120.300 0.133 0.000 2.725 103 Y HA 0.647 5.197 4.550 -0.000 0.000 0.333 103 Y C -0.965 175.021 175.900 0.143 0.000 1.242 103 Y CA -1.776 56.414 58.100 0.151 0.000 1.059 103 Y CB 0.618 39.201 38.460 0.205 0.000 1.306 103 Y HN 0.434 nan 8.280 nan 0.000 0.454 104 N N 1.165 119.997 118.700 0.220 0.000 2.455 104 N HA 0.230 4.970 4.740 -0.000 0.000 0.280 104 N C -1.238 174.368 175.510 0.160 0.000 1.055 104 N CA -0.504 52.612 53.050 0.110 0.000 0.961 104 N CB 0.507 39.042 38.487 0.080 0.000 1.121 104 N HN 0.653 nan 8.380 nan 0.000 0.476 105 F N 2.217 122.195 119.950 0.048 0.000 2.607 105 F HA 0.199 4.726 4.527 -0.000 0.000 0.374 105 F C 0.634 176.529 175.800 0.159 0.000 1.104 105 F CA 0.511 58.622 58.000 0.186 0.000 1.296 105 F CB 0.317 39.489 39.000 0.287 0.000 1.085 105 F HN 0.304 nan 8.300 nan 0.000 0.584 106 S N 6.540 121.649 115.700 -0.986 0.000 2.583 106 S HA 0.347 4.817 4.470 -0.000 0.000 0.294 106 S C -2.285 171.889 174.600 -0.711 0.000 1.121 106 S CA -1.018 56.699 58.200 -0.806 0.000 0.910 106 S CB 1.564 64.478 63.200 -0.478 0.000 1.102 106 S HN 0.309 nan 8.310 nan 0.000 0.451 107 P HA -0.160 nan 4.420 nan 0.000 0.215 107 P C 0.994 178.322 177.300 0.047 0.000 1.163 107 P CA 1.814 64.812 63.100 -0.171 0.000 0.894 107 P CB 0.045 31.697 31.700 -0.081 0.000 0.791 108 E N -1.796 118.449 120.200 0.075 0.000 2.097 108 E HA -0.251 4.098 4.350 -0.000 0.000 0.196 108 E C 1.982 178.666 176.600 0.140 0.000 1.000 108 E CA 1.444 57.915 56.400 0.118 0.000 0.804 108 E CB -0.914 28.851 29.700 0.109 0.000 0.740 108 E HN 0.461 nan 8.360 nan 0.000 0.454 109 H N -0.794 118.277 119.070 0.002 0.000 2.321 109 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 109 H C 1.598 176.887 175.328 -0.065 0.000 1.087 109 H CA 1.489 57.499 56.048 -0.062 0.000 1.319 109 H CB -0.711 29.016 29.762 -0.059 0.000 1.379 109 H HN 0.217 nan 8.280 nan 0.000 0.501 110 Y N 0.379 120.816 120.300 0.228 0.000 1.888 110 Y HA -0.444 4.106 4.550 -0.000 0.000 0.236 110 Y C 2.390 178.438 175.900 0.247 0.000 1.145 110 Y CA 2.162 60.483 58.100 0.367 0.000 1.055 110 Y CB -0.929 37.836 38.460 0.510 0.000 0.893 110 Y HN 0.177 nan 8.280 nan 0.000 0.506 111 F N 0.028 120.145 119.950 0.279 0.000 2.091 111 F HA -0.284 4.243 4.527 -0.000 0.000 0.299 111 F C 2.382 178.175 175.800 -0.012 0.000 1.103 111 F CA 1.832 59.896 58.000 0.106 0.000 1.228 111 F CB -1.068 38.003 39.000 0.118 0.000 0.984 111 F HN 0.260 nan 8.300 nan 0.000 0.477 112 L N 0.247 121.479 121.223 0.016 0.000 1.990 112 L HA -0.337 4.003 4.340 -0.000 0.000 0.213 112 L C 2.324 179.073 176.870 -0.201 0.000 1.072 112 L CA 1.955 56.715 54.840 -0.132 0.000 0.755 112 L CB -0.646 41.330 42.059 -0.139 0.000 0.889 112 L HN 0.133 nan 8.230 nan 0.000 0.432 113 N N -0.461 118.089 118.700 -0.250 0.000 2.188 113 N HA -0.199 4.541 4.740 -0.000 0.000 0.184 113 N C 1.898 177.323 175.510 -0.141 0.000 1.018 113 N CA 1.222 54.123 53.050 -0.248 0.000 0.858 113 N CB -0.327 37.866 38.487 -0.490 0.000 0.989 113 N HN 0.392 nan 8.380 nan 0.000 0.426 114 L N 1.371 122.496 121.223 -0.163 0.000 2.042 114 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 114 L C 2.312 179.122 176.870 -0.099 0.000 1.076 114 L CA 1.355 56.144 54.840 -0.085 0.000 0.749 114 L CB -0.126 41.852 42.059 -0.135 0.000 0.893 114 L HN 0.143 nan 8.230 nan 0.000 0.432 115 Q N 0.232 119.886 119.800 -0.244 0.000 2.096 115 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 115 Q C 2.084 178.040 176.000 -0.074 0.000 0.982 115 Q CA 1.626 57.301 55.803 -0.212 0.000 0.850 115 Q CB -0.254 28.305 28.738 -0.298 0.000 0.901 115 Q HN 0.581 nan 8.270 nan 0.000 0.422 116 K N 0.409 120.772 120.400 -0.062 0.000 2.032 116 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 116 K C 2.213 178.858 176.600 0.076 0.000 1.048 116 K CA 1.144 57.430 56.287 -0.001 0.000 0.927 116 K CB -0.434 32.052 32.500 -0.022 0.000 0.712 116 K HN 0.070 nan 8.250 nan 0.000 0.441 117 L N 1.750 123.018 121.223 0.076 0.000 2.012 117 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 117 L C 2.142 179.160 176.870 0.245 0.000 1.073 117 L CA 1.429 56.352 54.840 0.137 0.000 0.748 117 L CB -0.250 41.898 42.059 0.148 0.000 0.891 117 L HN 0.136 nan 8.230 nan 0.000 0.431 118 I N -0.590 120.121 120.570 0.234 0.000 2.163 118 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 118 I C 2.435 178.681 176.117 0.214 0.000 1.085 118 I CA 1.638 63.111 61.300 0.288 0.000 1.347 118 I CB -0.276 37.771 38.000 0.079 0.000 1.044 118 I HN 0.265 nan 8.210 nan 0.000 0.408 119 K N -0.326 120.147 120.400 0.123 0.000 2.026 119 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 119 K C 2.183 178.848 176.600 0.109 0.000 1.048 119 K CA 1.668 58.005 56.287 0.083 0.000 0.929 119 K CB -0.471 32.052 32.500 0.038 0.000 0.713 119 K HN 0.226 nan 8.250 nan 0.000 0.439 120 Y N 1.641 121.954 120.300 0.021 0.000 2.193 120 Y HA -0.243 4.307 4.550 -0.000 0.000 0.285 120 Y C 1.731 177.635 175.900 0.007 0.000 1.166 120 Y CA 1.317 59.419 58.100 0.003 0.000 1.181 120 Y CB 0.050 38.507 38.460 -0.005 0.000 0.976 120 Y HN -0.016 nan 8.280 nan 0.000 0.520 121 I N -0.387 120.342 120.570 0.265 0.000 2.480 121 I HA -0.127 4.042 4.170 -0.000 0.000 0.251 121 I C 2.600 178.750 176.117 0.056 0.000 1.124 121 I CA 1.161 62.550 61.300 0.149 0.000 1.444 121 I CB -1.809 36.252 38.000 0.101 0.000 1.098 121 I HN 0.315 nan 8.210 nan 0.000 0.428 122 A N 0.875 123.744 122.820 0.081 0.000 1.858 122 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 122 A C 1.025 178.598 177.584 -0.018 0.000 1.190 122 A CA 1.294 53.357 52.037 0.044 0.000 0.617 122 A CB -0.592 18.437 19.000 0.047 0.000 0.827 122 A HN 0.364 nan 8.150 nan 0.000 0.443 123 D N -2.563 117.802 120.400 -0.058 0.000 2.383 123 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 123 D C 0.850 177.051 176.300 -0.165 0.000 1.170 123 D CA -0.182 53.756 54.000 -0.104 0.000 0.977 123 D CB 0.535 41.258 40.800 -0.128 0.000 1.120 123 D HN 0.260 nan 8.370 nan 0.000 0.481 124 R N -0.651 119.743 120.500 -0.178 0.000 3.884 124 R HA -0.208 4.132 4.340 -0.000 0.000 0.464 124 R C -0.255 175.978 176.300 -0.112 0.000 0.963 124 R CA 0.917 56.897 56.100 -0.199 0.000 1.408 124 R CB -1.065 29.000 30.300 -0.392 0.000 2.054 124 R HN 0.434 nan 8.270 nan 0.000 0.522 125 Q N 0.002 119.754 119.800 -0.079 0.000 2.368 125 Q HA -0.221 4.119 4.340 -0.000 0.000 0.352 125 Q C -0.491 175.486 176.000 -0.037 0.000 1.301 125 Q CA 1.719 57.495 55.803 -0.044 0.000 1.059 125 Q CB -1.296 27.420 28.738 -0.036 0.000 1.281 125 Q HN 0.482 nan 8.270 nan 0.000 0.406 126 L N -0.479 120.722 121.223 -0.036 0.000 2.466 126 L HA 0.269 4.608 4.340 -0.000 0.000 0.257 126 L C 0.928 177.770 176.870 -0.048 0.000 1.189 126 L CA -0.071 54.749 54.840 -0.033 0.000 0.813 126 L CB 0.664 42.717 42.059 -0.011 0.000 1.118 126 L HN -0.066 nan 8.230 nan 0.000 0.471 127 T N 1.406 115.924 114.554 -0.061 0.000 2.809 127 T HA 0.363 4.713 4.350 -0.000 0.000 0.296 127 T C -0.358 174.274 174.700 -0.113 0.000 1.015 127 T CA -0.464 61.593 62.100 -0.071 0.000 0.954 127 T CB 1.225 70.063 68.868 -0.051 0.000 0.950 127 T HN 0.419 nan 8.240 nan 0.000 0.450 128 V N 3.008 122.827 119.914 -0.159 0.000 2.546 128 V HA 0.698 4.818 4.120 -0.000 0.000 0.284 128 V C 0.444 176.457 176.094 -0.135 0.000 1.050 128 V CA -0.507 61.665 62.300 -0.214 0.000 0.981 128 V CB 1.141 32.718 31.823 -0.410 0.000 0.990 128 V HN 0.703 nan 8.190 nan 0.000 0.474 129 V N 2.402 122.239 119.914 -0.129 0.000 2.778 129 V HA 0.777 4.897 4.120 -0.000 0.000 0.356 129 V C 0.009 176.067 176.094 -0.059 0.000 1.283 129 V CA 0.587 62.839 62.300 -0.080 0.000 1.247 129 V CB -1.182 30.595 31.823 -0.077 0.000 1.408 129 V HN 1.687 nan 8.190 nan 0.000 0.620 130 S N -1.196 114.464 115.700 -0.066 0.000 2.663 130 S HA 0.507 4.977 4.470 -0.000 0.000 0.264 130 S C -1.673 172.855 174.600 -0.119 0.000 1.112 130 S CA -0.608 57.562 58.200 -0.050 0.000 0.823 130 S CB 1.790 65.020 63.200 0.051 0.000 1.111 130 S HN 0.235 nan 8.310 nan 0.000 0.476 131 D N 0.274 120.518 120.400 -0.261 0.000 2.432 131 D HA 0.571 5.211 4.640 -0.000 0.000 0.258 131 D C -0.283 175.739 176.300 -0.464 0.000 1.146 131 D CA -0.315 53.499 54.000 -0.311 0.000 1.015 131 D CB 1.278 41.850 40.800 -0.379 0.000 1.107 131 D HN 0.513 nan 8.370 nan 0.000 0.529 132 V N 1.652 121.284 119.914 -0.469 0.000 2.530 132 V HA 0.087 4.207 4.120 -0.000 0.000 0.282 132 V C -0.530 175.239 176.094 -0.542 0.000 1.048 132 V CA -0.118 61.898 62.300 -0.475 0.000 0.997 132 V CB -0.089 31.259 31.823 -0.792 0.000 0.987 132 V HN 0.329 nan 8.190 nan 0.000 0.477 133 Y N 2.650 122.888 120.300 -0.104 0.000 2.328 133 Y HA 0.428 4.978 4.550 -0.000 0.000 0.337 133 Y C 0.475 176.420 175.900 0.075 0.000 1.008 133 Y CA -0.546 57.547 58.100 -0.011 0.000 1.129 133 Y CB 1.320 39.756 38.460 -0.039 0.000 1.185 133 Y HN 0.618 nan 8.280 nan 0.000 0.476 134 E N 4.434 124.831 120.200 0.327 0.000 2.101 134 E HA 0.303 4.652 4.350 -0.000 0.000 0.260 134 E C -1.416 175.268 176.600 0.141 0.000 0.897 134 E CA -0.407 56.147 56.400 0.257 0.000 0.744 134 E CB 0.651 30.578 29.700 0.378 0.000 1.140 134 E HN 0.577 nan 8.360 nan 0.000 0.419 135 L N 6.285 127.541 121.223 0.056 0.000 2.257 135 L HA 0.393 4.733 4.340 -0.000 0.000 0.290 135 L C -0.837 175.848 176.870 -0.309 0.000 1.044 135 L CA -0.693 54.097 54.840 -0.082 0.000 0.810 135 L CB 0.756 42.813 42.059 -0.003 0.000 1.193 135 L HN 0.603 nan 8.230 nan 0.000 0.425 136 I N 5.995 126.234 120.570 -0.552 0.000 2.315 136 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 136 I C 0.080 175.873 176.117 -0.539 0.000 1.006 136 I CA 0.102 60.955 61.300 -0.744 0.000 1.265 136 I CB 1.241 38.456 38.000 -1.309 0.000 1.387 136 I HN 0.316 nan 8.210 nan 0.000 0.475 137 I N 8.402 128.786 120.570 -0.310 0.000 2.420 137 I HA 0.331 4.501 4.170 -0.000 0.000 0.282 137 I C -2.465 173.609 176.117 -0.072 0.000 1.019 137 I CA -1.984 59.213 61.300 -0.171 0.000 1.130 137 I CB 1.504 39.431 38.000 -0.122 0.000 1.262 137 I HN 0.241 nan 8.210 nan 0.000 0.454 138 P HA 0.248 nan 4.420 nan 0.000 0.271 138 P C -0.468 176.787 177.300 -0.074 0.000 1.226 138 P CA 0.091 63.180 63.100 -0.018 0.000 0.765 138 P CB 0.598 32.359 31.700 0.103 0.000 0.835 139 I N 4.132 124.577 120.570 -0.208 0.000 2.306 139 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 139 I C 0.272 176.102 176.117 -0.477 0.000 1.036 139 I CA -0.375 60.778 61.300 -0.245 0.000 1.221 139 I CB 0.255 38.118 38.000 -0.228 0.000 1.385 139 I HN 0.345 nan 8.210 nan 0.000 0.472 140 H N 5.384 124.245 119.070 -0.348 0.000 2.595 140 H HA 0.408 4.964 4.556 -0.000 0.000 0.313 140 H C -0.622 174.571 175.328 -0.226 0.000 1.023 140 H CA -0.247 55.591 56.048 -0.350 0.000 1.218 140 H CB 0.704 30.357 29.762 -0.181 0.000 1.403 140 H HN 0.304 nan 8.280 nan 0.000 0.477 149 Y N 0.363 120.682 120.300 0.032 0.000 2.468 149 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 149 Y C 0.305 176.184 175.900 -0.035 0.000 1.021 149 Y CA -0.846 57.245 58.100 -0.014 0.000 1.079 149 Y CB 1.624 40.096 38.460 0.021 0.000 1.226 149 Y HN 0.328 nan 8.280 nan 0.000 0.460 150 R N 1.138 121.667 120.500 0.047 0.000 2.445 150 R HA 0.790 5.130 4.340 -0.000 0.000 0.308 150 R C -2.254 173.941 176.300 -0.175 0.000 0.961 150 R CA -0.578 55.489 56.100 -0.054 0.000 0.862 150 R CB 1.090 31.356 30.300 -0.057 0.000 1.144 150 R HN 0.509 nan 8.270 nan 0.000 0.447 151 V N 4.235 123.972 119.914 -0.296 0.000 2.487 151 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 151 V C -0.564 175.374 176.094 -0.260 0.000 1.028 151 V CA -0.717 61.355 62.300 -0.380 0.000 0.860 151 V CB 1.789 33.270 31.823 -0.570 0.000 0.991 151 V HN 0.817 nan 8.190 nan 0.000 0.427 152 E N 5.076 125.201 120.200 -0.125 0.000 2.141 152 E HA 0.482 4.832 4.350 -0.000 0.000 0.259 152 E C -0.977 175.659 176.600 0.061 0.000 0.883 152 E CA -0.380 56.010 56.400 -0.016 0.000 0.744 152 E CB 1.832 31.513 29.700 -0.032 0.000 1.150 152 E HN 0.571 nan 8.360 nan 0.000 0.420 153 M N 4.050 123.734 119.600 0.140 0.000 2.129 153 M HA 0.310 4.790 4.480 -0.000 0.000 0.348 153 M C -0.387 176.006 176.300 0.156 0.000 1.116 153 M CA -0.244 55.166 55.300 0.183 0.000 1.022 153 M CB 0.896 33.646 32.600 0.250 0.000 1.599 153 M HN 0.341 nan 8.290 nan 0.000 0.449 154 K N 3.247 123.748 120.400 0.169 0.000 2.512 154 K HA 0.877 5.197 4.320 -0.000 0.000 0.263 154 K C -1.514 175.251 176.600 0.275 0.000 0.966 154 K CA -0.983 55.426 56.287 0.203 0.000 0.851 154 K CB 2.785 35.390 32.500 0.174 0.000 1.395 154 K HN 0.704 nan 8.250 nan 0.000 0.440 155 I N -0.271 120.457 120.570 0.263 0.000 2.752 155 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 155 I C -1.175 174.944 176.117 0.004 0.000 1.219 155 I CA -0.832 60.554 61.300 0.144 0.000 1.030 155 I CB 2.309 40.258 38.000 -0.085 0.000 1.259 155 I HN 0.732 nan 8.210 nan 0.000 0.423 156 R N 6.785 127.200 120.500 -0.143 0.000 2.543 156 R HA 0.577 4.917 4.340 -0.000 0.000 0.277 156 R C -0.775 175.331 176.300 -0.325 0.000 1.074 156 R CA -0.047 55.739 56.100 -0.524 0.000 1.076 156 R CB 0.594 30.651 30.300 -0.405 0.000 0.993 156 R HN 0.697 nan 8.270 nan 0.000 0.459 157 I N 0.752 121.128 120.570 -0.324 0.000 2.934 157 I HA 0.419 4.589 4.170 -0.000 0.000 0.306 157 I C -0.849 175.178 176.117 -0.150 0.000 1.110 157 I CA -1.212 59.973 61.300 -0.191 0.000 1.019 157 I CB 1.789 39.712 38.000 -0.128 0.000 1.227 157 I HN 0.429 nan 8.210 nan 0.000 0.434 158 L N 0.000 121.162 121.223 -0.101 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 158 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502