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 1y4b_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 4.326 125.562 121.223 0.022 0.000 2.361 2 L HA 0.461 4.807 4.340 0.009 0.000 0.278 2 L C 0.928 177.809 176.870 0.018 0.000 1.113 2 L CA 0.286 55.145 54.840 0.033 0.000 0.849 2 L CB 1.355 43.450 42.059 0.059 0.000 1.155 2 L HN 0.862 nan 8.230 nan 0.000 0.452 3 S N 3.420 119.127 115.700 0.012 0.000 2.645 3 S HA 0.363 4.838 4.470 0.009 0.000 0.266 3 S C -1.808 172.794 174.600 0.002 0.000 1.258 3 S CA -1.177 57.026 58.200 0.005 0.000 0.990 3 S CB 1.257 64.457 63.200 0.001 0.000 0.967 3 S HN 0.360 nan 8.310 nan 0.000 0.556 4 P HA -0.076 nan 4.420 nan 0.000 0.216 4 P C 1.627 178.923 177.300 -0.008 0.000 1.153 4 P CA 2.116 65.213 63.100 -0.005 0.000 0.858 4 P CB -0.301 31.395 31.700 -0.005 0.000 0.789 5 A N -0.205 122.611 122.820 -0.007 0.000 1.908 5 A HA -0.246 4.079 4.320 0.009 0.000 0.218 5 A C 2.048 179.626 177.584 -0.010 0.000 1.181 5 A CA 2.148 54.180 52.037 -0.009 0.000 0.627 5 A CB -1.436 17.559 19.000 -0.009 0.000 0.818 5 A HN 0.112 nan 8.150 nan 0.000 0.445 6 D N -0.142 120.254 120.400 -0.006 0.000 2.097 6 D HA -0.136 4.510 4.640 0.009 0.000 0.195 6 D C 1.970 178.256 176.300 -0.023 0.000 0.989 6 D CA 1.548 55.546 54.000 -0.003 0.000 0.827 6 D CB -0.304 40.507 40.800 0.017 0.000 0.966 6 D HN 0.519 nan 8.370 nan 0.000 0.456 7 K N 0.154 120.541 120.400 -0.022 0.000 2.032 7 K HA -0.097 4.229 4.320 0.009 0.000 0.209 7 K C 2.222 178.790 176.600 -0.054 0.000 1.048 7 K CA 1.406 57.666 56.287 -0.045 0.000 0.927 7 K CB -0.357 32.127 32.500 -0.025 0.000 0.712 7 K HN 0.048 nan 8.250 nan 0.000 0.441 8 T N 1.512 116.047 114.554 -0.031 0.000 2.759 8 T HA -0.115 4.241 4.350 0.009 0.000 0.269 8 T C 1.594 176.281 174.700 -0.022 0.000 1.042 8 T CA 1.395 63.481 62.100 -0.023 0.000 1.140 8 T CB -0.245 68.615 68.868 -0.014 0.000 0.864 8 T HN 0.200 nan 8.240 nan 0.000 0.455 9 N N 0.674 119.359 118.700 -0.024 0.000 2.142 9 N HA -0.022 4.724 4.740 0.009 0.000 0.186 9 N C 1.987 177.484 175.510 -0.022 0.000 1.023 9 N CA 0.662 53.703 53.050 -0.016 0.000 0.852 9 N CB -0.652 37.827 38.487 -0.014 0.000 0.998 9 N HN 0.203 nan 8.380 nan 0.000 0.424 10 V N 1.627 121.495 119.914 -0.078 0.000 2.270 10 V HA -0.198 3.928 4.120 0.009 0.000 0.245 10 V C 2.183 178.219 176.094 -0.097 0.000 1.043 10 V CA 1.506 63.706 62.300 -0.167 0.000 1.014 10 V CB -0.373 31.177 31.823 -0.455 0.000 0.645 10 V HN 0.274 nan 8.190 nan 0.000 0.447 11 K N 0.147 120.496 120.400 -0.086 0.000 2.063 11 K HA -0.190 4.136 4.320 0.009 0.000 0.208 11 K C 2.261 178.889 176.600 0.047 0.000 1.048 11 K CA 1.639 57.916 56.287 -0.016 0.000 0.928 11 K CB -0.439 32.046 32.500 -0.024 0.000 0.713 11 K HN 0.493 nan 8.250 nan 0.000 0.442 12 A N 1.167 124.006 122.820 0.033 0.000 1.898 12 A HA -0.070 4.255 4.320 0.009 0.000 0.216 12 A C 2.333 179.961 177.584 0.073 0.000 1.181 12 A CA 1.727 53.791 52.037 0.045 0.000 0.620 12 A CB -0.654 18.363 19.000 0.029 0.000 0.819 12 A HN 0.336 nan 8.150 nan 0.000 0.442 13 A N -1.602 121.275 122.820 0.096 0.000 1.873 13 A HA -0.169 4.157 4.320 0.009 0.000 0.215 13 A C 2.128 179.806 177.584 0.157 0.000 1.186 13 A CA 1.256 53.372 52.037 0.131 0.000 0.616 13 A CB -0.883 18.218 19.000 0.168 0.000 0.823 13 A HN 0.811 nan 8.150 nan 0.000 0.442 14 W N 0.866 122.170 121.300 0.007 0.000 2.465 14 W HA -0.104 4.563 4.660 0.011 0.000 0.268 14 W C 2.012 178.539 176.519 0.013 0.000 1.242 14 W CA 1.191 58.546 57.345 0.016 0.000 1.248 14 W CB -0.258 29.185 29.460 -0.029 0.000 1.118 14 W HN 0.412 nan 8.180 nan 0.000 0.587 15 G N 0.754 109.625 108.800 0.119 0.000 2.418 15 G HA2 -0.269 3.697 3.960 0.009 0.000 0.217 15 G HA3 -0.269 3.697 3.960 0.009 0.000 0.217 15 G C 1.572 176.455 174.900 -0.029 0.000 1.158 15 G CA 0.635 45.760 45.100 0.042 0.000 0.771 15 G HN 0.075 nan 8.290 nan 0.000 0.545 16 K N 0.345 120.736 120.400 -0.015 0.000 2.365 16 K HA 0.083 4.409 4.320 0.009 0.000 0.199 16 K C 2.453 179.014 176.600 -0.065 0.000 1.045 16 K CA 0.231 56.509 56.287 -0.015 0.000 0.962 16 K CB -0.092 32.427 32.500 0.032 0.000 0.759 16 K HN 0.281 nan 8.250 nan 0.000 0.469 17 V N 0.774 120.569 119.914 -0.198 0.000 2.358 17 V HA -0.167 3.958 4.120 0.009 0.000 0.246 17 V C 1.803 177.669 176.094 -0.380 0.000 1.047 17 V CA 1.667 63.745 62.300 -0.369 0.000 1.035 17 V CB -1.010 30.281 31.823 -0.886 0.000 0.658 17 V HN 0.592 nan 8.190 nan 0.000 0.452 18 G N 0.439 109.048 108.800 -0.319 0.000 2.672 18 G HA2 -0.387 3.579 3.960 0.009 0.000 0.324 18 G HA3 -0.387 3.579 3.960 0.009 0.000 0.324 18 G C 1.086 175.797 174.900 -0.316 0.000 1.286 18 G CA 0.860 45.812 45.100 -0.247 0.000 1.004 18 G HN 1.165 nan 8.290 nan 0.000 0.548 19 A N -0.988 121.607 122.820 -0.376 0.000 2.238 19 A HA 0.276 4.602 4.320 0.009 0.000 0.208 19 A C 1.652 178.935 177.584 -0.502 0.000 1.177 19 A CA 1.588 53.392 52.037 -0.389 0.000 0.804 19 A CB -0.367 18.423 19.000 -0.349 0.000 0.823 19 A HN 0.680 nan 8.150 nan 0.000 0.482 20 H N -0.800 117.976 119.070 -0.489 0.000 2.539 20 H HA 0.261 4.823 4.556 0.010 0.000 0.267 20 H C 2.256 177.043 175.328 -0.901 0.000 0.982 20 H CA 0.563 56.149 56.048 -0.770 0.000 1.146 20 H CB -0.201 28.804 29.762 -1.262 0.000 1.382 20 H HN 0.539 nan 8.280 nan 0.000 0.577 21 A N 1.198 123.691 122.820 -0.545 0.000 1.884 21 A HA -0.217 4.109 4.320 0.009 0.000 0.219 21 A C 2.798 180.293 177.584 -0.148 0.000 1.197 21 A CA 2.004 53.819 52.037 -0.372 0.000 0.637 21 A CB -1.280 17.616 19.000 -0.174 0.000 0.827 21 A HN 0.466 nan 8.150 nan 0.000 0.450 22 G N -0.741 107.995 108.800 -0.106 0.000 2.491 22 G HA2 -0.275 3.691 3.960 0.009 0.000 0.218 22 G HA3 -0.275 3.691 3.960 0.009 0.000 0.218 22 G C 1.421 176.313 174.900 -0.013 0.000 1.180 22 G CA 1.176 46.259 45.100 -0.029 0.000 0.774 22 G HN 0.682 nan 8.290 nan 0.000 0.562 23 E N -0.495 119.671 120.200 -0.056 0.000 2.077 23 E HA -0.142 4.214 4.350 0.009 0.000 0.193 23 E C 2.334 179.021 176.600 0.144 0.000 0.989 23 E CA 1.077 57.490 56.400 0.022 0.000 0.800 23 E CB -0.212 29.494 29.700 0.010 0.000 0.746 23 E HN 0.518 nan 8.360 nan 0.000 0.452 24 Y N 0.263 120.494 120.300 -0.114 0.000 2.242 24 Y HA -0.038 4.518 4.550 0.010 0.000 0.291 24 Y C 2.516 178.401 175.900 -0.025 0.000 1.137 24 Y CA 0.964 58.991 58.100 -0.122 0.000 1.181 24 Y CB -1.251 37.099 38.460 -0.182 0.000 0.989 24 Y HN 0.076 nan 8.280 nan 0.000 0.527 25 G N -0.258 108.640 108.800 0.164 0.000 2.418 25 G HA2 -0.204 3.761 3.960 0.009 0.000 0.217 25 G HA3 -0.204 3.761 3.960 0.009 0.000 0.217 25 G C 1.955 176.900 174.900 0.074 0.000 1.158 25 G CA 1.216 46.387 45.100 0.118 0.000 0.771 25 G HN 0.446 nan 8.290 nan 0.000 0.545 26 A N 0.438 123.306 122.820 0.079 0.000 1.969 26 A HA 0.050 4.376 4.320 0.009 0.000 0.218 26 A C 2.135 179.765 177.584 0.077 0.000 1.169 26 A CA 1.902 53.986 52.037 0.078 0.000 0.635 26 A CB -0.357 18.687 19.000 0.073 0.000 0.810 26 A HN 0.491 nan 8.150 nan 0.000 0.445 27 E N 0.010 120.261 120.200 0.085 0.000 2.072 27 E HA -0.090 4.265 4.350 0.009 0.000 0.191 27 E C 2.127 178.743 176.600 0.027 0.000 0.985 27 E CA 0.928 57.373 56.400 0.074 0.000 0.801 27 E CB -0.244 29.508 29.700 0.086 0.000 0.750 27 E HN 0.514 nan 8.360 nan 0.000 0.452 28 A N 1.124 123.952 122.820 0.014 0.000 1.902 28 A HA -0.165 4.161 4.320 0.009 0.000 0.217 28 A C 2.200 179.730 177.584 -0.091 0.000 1.181 28 A CA 1.205 53.227 52.037 -0.026 0.000 0.623 28 A CB -0.701 18.300 19.000 0.003 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.443 29 L N -0.898 120.258 121.223 -0.111 0.000 2.046 29 L HA -0.204 4.141 4.340 0.009 0.000 0.208 29 L C 2.669 179.354 176.870 -0.309 0.000 1.077 29 L CA 1.850 56.501 54.840 -0.315 0.000 0.747 29 L CB -0.408 41.547 42.059 -0.173 0.000 0.896 29 L HN 0.606 nan 8.230 nan 0.000 0.432 30 E N 0.265 120.451 120.200 -0.025 0.000 2.106 30 E HA -0.215 4.141 4.350 0.009 0.000 0.192 30 E C 2.344 178.969 176.600 0.041 0.000 0.984 30 E CA 0.883 57.346 56.400 0.105 0.000 0.806 30 E CB 0.140 29.936 29.700 0.161 0.000 0.750 30 E HN 0.371 nan 8.360 nan 0.000 0.458 31 R N 0.064 120.554 120.500 -0.017 0.000 2.081 31 R HA -0.106 4.240 4.340 0.009 0.000 0.235 31 R C 2.545 178.826 176.300 -0.032 0.000 1.131 31 R CA 1.681 57.764 56.100 -0.029 0.000 0.960 31 R CB -0.323 29.947 30.300 -0.049 0.000 0.856 31 R HN 0.317 nan 8.270 nan 0.000 0.436 32 M N 0.031 119.583 119.600 -0.079 0.000 2.117 32 M HA -0.173 4.313 4.480 0.009 0.000 0.262 32 M C 1.288 177.589 176.300 0.002 0.000 1.065 32 M CA 1.793 57.079 55.300 -0.024 0.000 1.114 32 M CB -0.010 32.479 32.600 -0.185 0.000 1.361 32 M HN 0.041 nan 8.290 nan 0.000 0.408 33 F N 0.383 120.368 119.950 0.058 0.000 2.234 33 F HA -0.118 4.414 4.527 0.009 0.000 0.299 33 F C 2.066 177.885 175.800 0.031 0.000 1.087 33 F CA 1.077 59.103 58.000 0.044 0.000 1.340 33 F CB -0.798 38.205 39.000 0.005 0.000 1.031 33 F HN 0.150 nan 8.300 nan 0.000 0.500 34 L N -1.662 119.659 121.223 0.163 0.000 2.127 34 L HA -0.106 4.240 4.340 0.009 0.000 0.203 34 L C 2.381 179.225 176.870 -0.044 0.000 1.080 34 L CA 0.889 55.765 54.840 0.060 0.000 0.768 34 L CB -0.533 41.543 42.059 0.028 0.000 0.924 34 L HN -0.008 nan 8.230 nan 0.000 0.444 35 S N -0.745 114.865 115.700 -0.149 0.000 2.414 35 S HA 0.041 4.517 4.470 0.009 0.000 0.227 35 S C 0.275 174.484 174.600 -0.653 0.000 1.022 35 S CA 0.777 58.698 58.200 -0.465 0.000 0.958 35 S CB 0.087 62.876 63.200 -0.684 0.000 0.797 35 S HN 0.168 nan 8.310 nan 0.000 0.493 36 F N 0.882 120.878 119.950 0.076 0.000 2.531 36 F HA 0.399 4.932 4.527 0.010 0.000 0.333 36 F C -2.274 173.599 175.800 0.122 0.000 1.292 36 F CA -2.544 55.506 58.000 0.083 0.000 1.184 36 F CB 1.069 40.111 39.000 0.070 0.000 1.426 36 F HN -0.036 nan 8.300 nan 0.000 0.559 37 P HA -0.169 nan 4.420 nan 0.000 0.221 37 P C 1.779 179.203 177.300 0.206 0.000 1.145 37 P CA 1.610 64.826 63.100 0.193 0.000 0.795 37 P CB -0.203 31.567 31.700 0.116 0.000 0.775 38 T N -3.249 111.432 114.554 0.211 0.000 2.849 38 T HA -0.172 4.184 4.350 0.009 0.000 0.270 38 T C 1.663 176.513 174.700 0.250 0.000 1.066 38 T CA 2.005 64.215 62.100 0.184 0.000 1.130 38 T CB -1.860 67.105 68.868 0.162 0.000 0.864 38 T HN 0.258 nan 8.240 nan 0.000 0.481 39 T N 0.165 114.923 114.554 0.339 0.000 3.007 39 T HA 0.045 4.401 4.350 0.009 0.000 0.270 39 T C 1.764 176.823 174.700 0.598 0.000 1.107 39 T CA 0.649 63.031 62.100 0.471 0.000 1.118 39 T CB -0.443 68.651 68.868 0.377 0.000 0.889 39 T HN 0.472 nan 8.240 nan 0.000 0.506 40 K N 1.438 122.097 120.400 0.432 0.000 2.283 40 K HA -0.066 4.259 4.320 0.009 0.000 0.202 40 K C 2.607 179.325 176.600 0.197 0.000 1.048 40 K CA 1.543 57.988 56.287 0.263 0.000 0.948 40 K CB -0.560 31.974 32.500 0.056 0.000 0.742 40 K HN 0.677 nan 8.250 nan 0.000 0.458 41 T N -1.502 113.112 114.554 0.099 0.000 2.946 41 T HA -0.184 4.172 4.350 0.009 0.000 0.271 41 T C 1.396 175.951 174.700 -0.242 0.000 1.104 41 T CA 1.036 63.068 62.100 -0.114 0.000 1.114 41 T CB -0.336 68.376 68.868 -0.260 0.000 0.867 41 T HN 0.222 nan 8.240 nan 0.000 0.513 42 Y N -0.240 120.107 120.300 0.078 0.000 2.466 42 Y HA 0.441 4.998 4.550 0.010 0.000 0.272 42 Y C 0.413 176.028 175.900 -0.476 0.000 1.169 42 Y CA -0.971 57.009 58.100 -0.199 0.000 1.285 42 Y CB 0.226 38.493 38.460 -0.323 0.000 1.078 42 Y HN 0.240 nan 8.280 nan 0.000 0.523 43 F N 0.405 120.346 119.950 -0.014 0.000 2.761 43 F HA 0.346 4.879 4.527 0.009 0.000 0.367 43 F C -1.803 173.911 175.800 -0.142 0.000 1.386 43 F CA -2.199 55.643 58.000 -0.263 0.000 1.177 43 F CB 0.582 39.250 39.000 -0.553 0.000 1.092 43 F HN -0.113 nan 8.300 nan 0.000 0.517 44 P HA -0.170 nan 4.420 nan 0.000 0.226 44 P C 1.175 178.591 177.300 0.193 0.000 1.153 44 P CA 1.469 64.645 63.100 0.128 0.000 0.777 44 P CB -0.123 31.629 31.700 0.086 0.000 0.794 45 H N -2.766 116.369 119.070 0.108 0.000 2.551 45 H HA 0.159 4.720 4.556 0.009 0.000 0.266 45 H C 0.165 175.680 175.328 0.313 0.000 0.977 45 H CA -0.468 55.681 56.048 0.168 0.000 1.163 45 H CB -0.878 28.973 29.762 0.149 0.000 1.381 45 H HN 0.005 nan 8.280 nan 0.000 0.581 46 F N 2.514 122.309 119.950 -0.258 0.000 2.385 46 F HA 0.193 4.725 4.527 0.008 0.000 0.336 46 F C 0.488 176.211 175.800 -0.128 0.000 1.100 46 F CA -1.608 56.262 58.000 -0.216 0.000 1.116 46 F CB 1.149 40.009 39.000 -0.234 0.000 1.166 46 F HN 0.019 nan 8.300 nan 0.000 0.511 47 D N 3.318 123.701 120.400 -0.029 0.000 2.339 47 D HA 0.136 4.782 4.640 0.009 0.000 0.256 47 D C 0.298 176.572 176.300 -0.043 0.000 1.214 47 D CA 0.254 54.230 54.000 -0.040 0.000 0.877 47 D CB 0.514 41.271 40.800 -0.071 0.000 1.111 47 D HN 0.513 nan 8.370 nan 0.000 0.478 48 L N 2.683 123.874 121.223 -0.052 0.000 2.628 48 L HA 0.108 4.454 4.340 0.009 0.000 0.229 48 L C 0.927 177.775 176.870 -0.035 0.000 1.137 48 L CA -0.301 54.477 54.840 -0.103 0.000 0.909 48 L CB -0.333 41.572 42.059 -0.256 0.000 1.137 48 L HN 0.336 nan 8.230 nan 0.000 0.470 49 S N -1.857 113.836 115.700 -0.012 0.000 2.598 49 S HA -0.008 4.468 4.470 0.009 0.000 0.256 49 S C 0.063 174.698 174.600 0.060 0.000 1.350 49 S CA -0.480 57.736 58.200 0.028 0.000 0.984 49 S CB 0.400 63.610 63.200 0.017 0.000 0.930 49 S HN 0.271 nan 8.310 nan 0.000 0.577 50 H N 0.103 119.180 119.070 0.012 0.000 2.929 50 H HA 0.410 4.972 4.556 0.010 0.000 0.317 50 H C 1.477 176.815 175.328 0.017 0.000 1.031 50 H CA 1.103 57.164 56.048 0.022 0.000 1.466 50 H CB -0.299 29.474 29.762 0.018 0.000 1.482 50 H HN 1.121 nan 8.280 nan 0.000 0.561 51 G N 3.577 111.991 108.800 -0.645 0.000 2.143 51 G HA2 -0.313 3.652 3.960 0.009 0.000 0.248 51 G HA3 -0.313 3.652 3.960 0.009 0.000 0.248 51 G C 0.380 175.165 174.900 -0.191 0.000 0.991 51 G CA 0.523 45.347 45.100 -0.460 0.000 0.689 51 G HN 1.081 nan 8.290 nan 0.000 0.522 52 S N -0.455 115.172 115.700 -0.123 0.000 2.568 52 S HA 0.619 5.095 4.470 0.009 0.000 0.282 52 S C 1.750 176.289 174.600 -0.101 0.000 1.338 52 S CA 0.564 58.704 58.200 -0.100 0.000 1.045 52 S CB 1.716 64.858 63.200 -0.096 0.000 0.873 52 S HN 1.738 nan 8.310 nan 0.000 0.516 53 A N 2.342 125.097 122.820 -0.109 0.000 2.067 53 A HA -0.055 4.270 4.320 0.009 0.000 0.219 53 A C 2.276 179.773 177.584 -0.146 0.000 1.158 53 A CA 1.285 53.261 52.037 -0.101 0.000 0.661 53 A CB -0.721 18.227 19.000 -0.087 0.000 0.801 53 A HN 0.944 nan 8.150 nan 0.000 0.452 54 Q N -0.717 118.916 119.800 -0.277 0.000 2.123 54 Q HA -0.060 4.285 4.340 0.009 0.000 0.199 54 Q C 2.059 177.883 176.000 -0.293 0.000 0.966 54 Q CA 1.378 56.856 55.803 -0.541 0.000 0.845 54 Q CB -0.223 27.771 28.738 -1.241 0.000 0.907 54 Q HN 0.479 nan 8.270 nan 0.000 0.439 55 V N 1.298 121.159 119.914 -0.089 0.000 2.358 55 V HA -0.255 3.870 4.120 0.009 0.000 0.246 55 V C 2.074 178.262 176.094 0.156 0.000 1.047 55 V CA 1.687 64.103 62.300 0.194 0.000 1.035 55 V CB -0.371 31.561 31.823 0.180 0.000 0.658 55 V HN 0.281 nan 8.190 nan 0.000 0.452 56 K N 0.119 120.550 120.400 0.052 0.000 1.991 56 K HA -0.144 4.181 4.320 0.009 0.000 0.212 56 K C 2.275 178.919 176.600 0.074 0.000 1.049 56 K CA 1.644 57.958 56.287 0.044 0.000 0.932 56 K CB -0.845 31.655 32.500 0.000 0.000 0.717 56 K HN 0.535 nan 8.250 nan 0.000 0.441 57 G N 0.521 109.358 108.800 0.061 0.000 2.469 57 G HA2 -0.322 3.644 3.960 0.009 0.000 0.219 57 G HA3 -0.322 3.644 3.960 0.009 0.000 0.219 57 G C 1.354 176.368 174.900 0.191 0.000 1.150 57 G CA 1.466 46.622 45.100 0.093 0.000 0.763 57 G HN 0.362 nan 8.290 nan 0.000 0.561 58 H N 0.857 120.026 119.070 0.165 0.000 2.389 58 H HA 0.027 4.588 4.556 0.008 0.000 0.299 58 H C 2.680 178.127 175.328 0.199 0.000 1.081 58 H CA 1.648 57.856 56.048 0.268 0.000 1.345 58 H CB -0.608 29.451 29.762 0.494 0.000 1.393 58 H HN 0.225 nan 8.280 nan 0.000 0.520 59 G N 0.384 109.240 108.800 0.093 0.000 2.422 59 G HA2 -0.293 3.673 3.960 0.009 0.000 0.218 59 G HA3 -0.293 3.673 3.960 0.009 0.000 0.218 59 G C 1.738 176.655 174.900 0.028 0.000 1.146 59 G CA 0.739 45.851 45.100 0.021 0.000 0.769 59 G HN 0.429 nan 8.290 nan 0.000 0.547 60 K N 0.494 120.925 120.400 0.051 0.000 2.057 60 K HA -0.103 4.223 4.320 0.009 0.000 0.207 60 K C 2.494 179.129 176.600 0.059 0.000 1.049 60 K CA 1.424 57.742 56.287 0.053 0.000 0.931 60 K CB -0.163 32.367 32.500 0.050 0.000 0.714 60 K HN 0.198 nan 8.250 nan 0.000 0.440 61 K N 0.121 120.556 120.400 0.058 0.000 2.032 61 K HA -0.125 4.201 4.320 0.009 0.000 0.209 61 K C 1.998 178.619 176.600 0.035 0.000 1.048 61 K CA 1.605 57.933 56.287 0.068 0.000 0.927 61 K CB -0.103 32.477 32.500 0.132 0.000 0.712 61 K HN -0.028 nan 8.250 nan 0.000 0.441 62 V N 1.070 120.952 119.914 -0.053 0.000 2.343 62 V HA -0.263 3.862 4.120 0.009 0.000 0.247 62 V C 2.274 178.412 176.094 0.072 0.000 1.051 62 V CA 2.056 64.340 62.300 -0.027 0.000 1.036 62 V CB -0.729 31.028 31.823 -0.110 0.000 0.654 62 V HN 0.395 nan 8.190 nan 0.000 0.451 63 A N -0.062 122.831 122.820 0.121 0.000 1.902 63 A HA -0.244 4.081 4.320 0.009 0.000 0.217 63 A C 1.965 179.707 177.584 0.263 0.000 1.181 63 A CA 2.033 54.230 52.037 0.267 0.000 0.623 63 A CB -0.624 18.518 19.000 0.236 0.000 0.818 63 A HN 0.529 nan 8.150 nan 0.000 0.443 64 D N -0.030 120.467 120.400 0.162 0.000 2.178 64 D HA 0.007 4.652 4.640 0.009 0.000 0.202 64 D C 2.123 178.481 176.300 0.097 0.000 0.974 64 D CA 1.341 55.423 54.000 0.137 0.000 0.841 64 D CB -0.311 40.547 40.800 0.097 0.000 0.953 64 D HN 0.434 nan 8.370 nan 0.000 0.478 65 A N 0.238 123.100 122.820 0.071 0.000 1.968 65 A HA -0.046 4.280 4.320 0.009 0.000 0.217 65 A C 2.274 179.856 177.584 -0.004 0.000 1.169 65 A CA 0.635 52.692 52.037 0.034 0.000 0.638 65 A CB -0.543 18.480 19.000 0.039 0.000 0.812 65 A HN 0.195 nan 8.150 nan 0.000 0.446 66 L N -0.850 120.358 121.223 -0.025 0.000 2.109 66 L HA -0.123 4.223 4.340 0.009 0.000 0.207 66 L C 2.731 179.436 176.870 -0.275 0.000 1.086 66 L CA 1.592 56.327 54.840 -0.175 0.000 0.760 66 L CB -0.854 41.005 42.059 -0.335 0.000 0.910 66 L HN 0.307 nan 8.230 nan 0.000 0.437 67 T N -0.567 113.934 114.554 -0.089 0.000 2.720 67 T HA -0.209 4.147 4.350 0.009 0.000 0.268 67 T C 1.706 176.426 174.700 0.033 0.000 1.037 67 T CA 1.817 63.933 62.100 0.026 0.000 1.144 67 T CB -0.344 68.713 68.868 0.315 0.000 0.864 67 T HN 0.260 nan 8.240 nan 0.000 0.444 68 N N 1.212 119.947 118.700 0.058 0.000 2.149 68 N HA -0.047 4.698 4.740 0.009 0.000 0.188 68 N C 1.817 177.397 175.510 0.117 0.000 1.019 68 N CA 1.394 54.498 53.050 0.090 0.000 0.857 68 N CB -0.375 38.118 38.487 0.011 0.000 0.997 68 N HN 0.393 nan 8.380 nan 0.000 0.426 69 A N -0.381 122.471 122.820 0.053 0.000 1.929 69 A HA -0.000 4.326 4.320 0.009 0.000 0.216 69 A C 2.381 180.058 177.584 0.155 0.000 1.176 69 A CA 1.169 53.268 52.037 0.104 0.000 0.628 69 A CB -0.707 18.331 19.000 0.063 0.000 0.816 69 A HN 0.156 nan 8.150 nan 0.000 0.444 70 V N -0.103 119.833 119.914 0.036 0.000 2.343 70 V HA -0.253 3.872 4.120 0.009 0.000 0.247 70 V C 2.977 179.056 176.094 -0.026 0.000 1.051 70 V CA 1.980 64.214 62.300 -0.110 0.000 1.036 70 V CB -1.000 30.645 31.823 -0.297 0.000 0.654 70 V HN 0.600 nan 8.190 nan 0.000 0.451 71 A N -1.206 121.638 122.820 0.040 0.000 2.016 71 A HA -0.122 4.204 4.320 0.009 0.000 0.217 71 A C 1.514 179.040 177.584 -0.097 0.000 1.162 71 A CA 1.114 53.155 52.037 0.006 0.000 0.662 71 A CB -0.491 18.548 19.000 0.065 0.000 0.812 71 A HN 0.703 nan 8.150 nan 0.000 0.450 72 H N -1.557 117.519 119.070 0.009 0.000 2.490 72 H HA 0.317 4.880 4.556 0.012 0.000 0.285 72 H C 1.197 176.540 175.328 0.023 0.000 1.127 72 H CA 0.096 56.153 56.048 0.014 0.000 0.993 72 H CB 0.412 30.182 29.762 0.013 0.000 1.653 72 H HN 0.136 nan 8.280 nan 0.000 0.557 73 V N 0.130 120.091 119.914 0.079 0.000 2.407 73 V HA -0.213 3.913 4.120 0.009 0.000 0.248 73 V C 1.292 177.426 176.094 0.067 0.000 1.055 73 V CA 2.083 64.436 62.300 0.089 0.000 1.049 73 V CB 0.097 31.943 31.823 0.038 0.000 0.662 73 V HN 0.570 nan 8.190 nan 0.000 0.455 74 D N -0.589 119.833 120.400 0.036 0.000 2.363 74 D HA -0.021 4.625 4.640 0.009 0.000 0.226 74 D C 0.557 176.879 176.300 0.036 0.000 1.020 74 D CA 0.833 54.849 54.000 0.027 0.000 0.892 74 D CB 0.236 41.041 40.800 0.008 0.000 0.900 74 D HN 0.521 nan 8.370 nan 0.000 0.531 75 D N -0.325 120.112 120.400 0.062 0.000 2.837 75 D HA 0.122 4.768 4.640 0.009 0.000 0.340 75 D C 1.622 177.965 176.300 0.073 0.000 1.451 75 D CA -0.119 53.922 54.000 0.070 0.000 0.798 75 D CB 0.189 41.050 40.800 0.102 0.000 1.169 75 D HN -0.170 nan 8.370 nan 0.000 0.449 76 M N 0.105 119.735 119.600 0.051 0.000 2.065 76 M HA -0.070 4.416 4.480 0.009 0.000 0.259 76 M C -0.735 175.559 176.300 -0.009 0.000 1.069 76 M CA 1.779 57.093 55.300 0.023 0.000 1.110 76 M CB -1.525 31.073 32.600 -0.004 0.000 1.328 76 M HN 0.073 nan 8.290 nan 0.000 0.405 77 P HA -0.126 nan 4.420 nan 0.000 0.217 77 P C 0.563 177.854 177.300 -0.015 0.000 1.148 77 P CA 1.475 64.561 63.100 -0.024 0.000 0.828 77 P CB -0.223 31.466 31.700 -0.018 0.000 0.783 78 N N -0.953 117.746 118.700 -0.002 0.000 2.290 78 N HA 0.011 4.756 4.740 0.009 0.000 0.179 78 N C 1.744 177.238 175.510 -0.028 0.000 1.016 78 N CA 0.894 53.943 53.050 -0.002 0.000 0.871 78 N CB -0.663 37.834 38.487 0.017 0.000 0.987 78 N HN -0.022 nan 8.380 nan 0.000 0.431 79 A N 0.312 123.106 122.820 -0.043 0.000 2.019 79 A HA -0.003 4.323 4.320 0.009 0.000 0.219 79 A C 1.550 179.070 177.584 -0.108 0.000 1.164 79 A CA 1.060 53.008 52.037 -0.148 0.000 0.644 79 A CB -0.344 18.528 19.000 -0.214 0.000 0.805 79 A HN 0.239 nan 8.150 nan 0.000 0.449 80 L N 0.078 121.265 121.223 -0.061 0.000 2.857 80 L HA 0.047 4.392 4.340 0.009 0.000 0.249 80 L C 2.221 179.078 176.870 -0.022 0.000 1.172 80 L CA 0.513 55.326 54.840 -0.045 0.000 0.980 80 L CB 0.123 42.148 42.059 -0.057 0.000 1.299 80 L HN 0.472 nan 8.230 nan 0.000 0.535 81 S N 0.942 116.632 115.700 -0.017 0.000 2.369 81 S HA -0.322 4.153 4.470 0.009 0.000 0.225 81 S C 2.231 176.842 174.600 0.017 0.000 1.043 81 S CA 1.333 59.532 58.200 -0.001 0.000 1.074 81 S CB -0.550 62.653 63.200 0.004 0.000 0.962 81 S HN 0.390 nan 8.310 nan 0.000 0.433 82 A N 2.018 124.849 122.820 0.020 0.000 1.892 82 A HA 0.013 4.338 4.320 0.009 0.000 0.218 82 A C 2.419 180.041 177.584 0.064 0.000 1.188 82 A CA 1.770 53.830 52.037 0.037 0.000 0.631 82 A CB -1.010 18.008 19.000 0.030 0.000 0.822 82 A HN 0.555 nan 8.150 nan 0.000 0.447 83 L N -0.589 120.681 121.223 0.079 0.000 2.201 83 L HA -0.120 4.226 4.340 0.009 0.000 0.212 83 L C 2.906 179.907 176.870 0.217 0.000 1.105 83 L CA 1.262 56.205 54.840 0.171 0.000 0.775 83 L CB -0.286 41.864 42.059 0.152 0.000 0.913 83 L HN 0.566 nan 8.230 nan 0.000 0.440 84 S N -0.223 115.527 115.700 0.083 0.000 2.368 84 S HA -0.191 4.285 4.470 0.009 0.000 0.224 84 S C 1.606 176.216 174.600 0.017 0.000 1.029 84 S CA 1.514 59.738 58.200 0.041 0.000 0.988 84 S CB -0.106 63.087 63.200 -0.012 0.000 0.838 84 S HN 0.389 nan 8.310 nan 0.000 0.462 85 D N 1.053 121.458 120.400 0.008 0.000 2.117 85 D HA -0.038 4.608 4.640 0.009 0.000 0.198 85 D C 1.919 178.182 176.300 -0.061 0.000 0.982 85 D CA 0.770 54.742 54.000 -0.047 0.000 0.828 85 D CB -0.579 40.276 40.800 0.092 0.000 0.967 85 D HN 0.353 nan 8.370 nan 0.000 0.464 86 L N 0.655 121.893 121.223 0.026 0.000 2.012 86 L HA -0.201 4.145 4.340 0.009 0.000 0.210 86 L C 1.985 178.793 176.870 -0.104 0.000 1.073 86 L CA 1.982 56.808 54.840 -0.023 0.000 0.748 86 L CB -0.646 41.403 42.059 -0.016 0.000 0.891 86 L HN 0.060 nan 8.230 nan 0.000 0.431 87 H N -1.052 118.009 119.070 -0.016 0.000 2.423 87 H HA 0.061 4.621 4.556 0.007 0.000 0.297 87 H C 2.088 177.296 175.328 -0.200 0.000 1.075 87 H CA 1.323 57.384 56.048 0.022 0.000 1.342 87 H CB -0.265 29.623 29.762 0.211 0.000 1.395 87 H HN 0.496 nan 8.280 nan 0.000 0.530 88 A N 0.020 122.681 122.820 -0.266 0.000 1.930 88 A HA -0.089 4.236 4.320 0.009 0.000 0.215 88 A C 1.258 178.512 177.584 -0.550 0.000 1.176 88 A CA 1.194 52.802 52.037 -0.715 0.000 0.632 88 A CB -0.006 18.604 19.000 -0.650 0.000 0.819 88 A HN 0.436 nan 8.150 nan 0.000 0.445 89 H N -1.842 117.133 119.070 -0.158 0.000 2.705 89 H HA 0.239 4.798 4.556 0.005 0.000 0.269 89 H C 1.511 176.775 175.328 -0.107 0.000 0.998 89 H CA 1.038 57.013 56.048 -0.121 0.000 1.193 89 H CB 0.537 30.256 29.762 -0.072 0.000 1.485 89 H HN 0.614 nan 8.280 nan 0.000 0.521 90 K N 0.648 121.029 120.400 -0.031 0.000 2.431 90 K HA 0.146 4.471 4.320 0.009 0.000 0.213 90 K C 1.604 178.150 176.600 -0.090 0.000 1.258 90 K CA 0.009 56.265 56.287 -0.052 0.000 0.845 90 K CB 0.243 32.711 32.500 -0.052 0.000 1.498 90 K HN -0.032 nan 8.250 nan 0.000 0.451 91 L N 1.285 122.426 121.223 -0.136 0.000 2.056 91 L HA 0.061 4.407 4.340 0.009 0.000 0.207 91 L C 0.450 177.290 176.870 -0.050 0.000 1.078 91 L CA 0.853 55.615 54.840 -0.131 0.000 0.749 91 L CB -0.352 41.557 42.059 -0.250 0.000 0.901 91 L HN 0.281 nan 8.230 nan 0.000 0.433 92 R N -0.219 120.229 120.500 -0.087 0.000 3.264 92 R HA -0.136 4.209 4.340 0.009 0.000 0.251 92 R C -0.750 175.631 176.300 0.136 0.000 0.971 92 R CA -0.212 55.836 56.100 -0.086 0.000 0.658 92 R CB -2.014 28.237 30.300 -0.082 0.000 1.095 92 R HN 0.080 nan 8.270 nan 0.000 0.443 93 V N 1.192 121.213 119.914 0.178 0.000 2.555 93 V HA 0.014 4.140 4.120 0.009 0.000 0.286 93 V C 1.156 177.407 176.094 0.261 0.000 1.044 93 V CA -0.232 62.055 62.300 -0.021 0.000 1.026 93 V CB 1.327 33.006 31.823 -0.241 0.000 0.981 93 V HN 0.252 nan 8.190 nan 0.000 0.480 94 D N 6.427 126.961 120.400 0.223 0.000 2.458 94 D HA 0.039 4.684 4.640 0.009 0.000 0.243 94 D C -1.581 174.836 176.300 0.196 0.000 1.146 94 D CA -1.153 52.994 54.000 0.245 0.000 0.877 94 D CB 1.907 42.843 40.800 0.228 0.000 1.176 94 D HN 0.265 nan 8.370 nan 0.000 0.461 95 P HA -0.151 nan 4.420 nan 0.000 0.218 95 P C 1.466 178.860 177.300 0.158 0.000 1.146 95 P CA 0.529 63.688 63.100 0.100 0.000 0.813 95 P CB 0.274 31.890 31.700 -0.140 0.000 0.778 96 V N -0.563 119.399 119.914 0.081 0.000 2.720 96 V HA -0.238 3.888 4.120 0.009 0.000 0.256 96 V C 1.626 177.724 176.094 0.006 0.000 1.082 96 V CA 1.934 64.253 62.300 0.032 0.000 1.101 96 V CB -1.521 30.311 31.823 0.015 0.000 0.693 96 V HN 0.195 nan 8.190 nan 0.000 0.479 97 N N -0.257 118.442 118.700 -0.001 0.000 2.396 97 N HA -0.025 4.721 4.740 0.009 0.000 0.180 97 N C 1.476 176.854 175.510 -0.219 0.000 1.028 97 N CA 0.815 53.783 53.050 -0.137 0.000 0.893 97 N CB -0.252 38.107 38.487 -0.213 0.000 0.967 97 N HN 0.434 nan 8.380 nan 0.000 0.440 98 F N 1.302 121.189 119.950 -0.105 0.000 2.234 98 F HA -0.017 4.515 4.527 0.009 0.000 0.299 98 F C 2.027 177.770 175.800 -0.094 0.000 1.087 98 F CA 0.953 58.889 58.000 -0.107 0.000 1.340 98 F CB -0.022 38.894 39.000 -0.140 0.000 1.031 98 F HN -0.047 nan 8.300 nan 0.000 0.500 99 K N 0.150 120.583 120.400 0.055 0.000 2.155 99 K HA -0.073 4.253 4.320 0.009 0.000 0.203 99 K C 1.953 178.518 176.600 -0.057 0.000 1.052 99 K CA 0.997 57.282 56.287 -0.003 0.000 0.948 99 K CB -0.255 32.219 32.500 -0.043 0.000 0.728 99 K HN 0.289 nan 8.250 nan 0.000 0.448 100 L N 0.473 121.597 121.223 -0.166 0.000 2.027 100 L HA -0.165 4.180 4.340 0.009 0.000 0.206 100 L C 2.386 179.233 176.870 -0.038 0.000 1.074 100 L CA 0.558 55.236 54.840 -0.271 0.000 0.745 100 L CB -0.485 41.268 42.059 -0.509 0.000 0.898 100 L HN 0.135 nan 8.230 nan 0.000 0.433 101 L N -0.390 120.797 121.223 -0.060 0.000 2.046 101 L HA -0.160 4.186 4.340 0.009 0.000 0.208 101 L C 2.626 179.513 176.870 0.028 0.000 1.077 101 L CA 1.720 56.539 54.840 -0.034 0.000 0.747 101 L CB -0.492 41.511 42.059 -0.093 0.000 0.896 101 L HN 0.093 nan 8.230 nan 0.000 0.432 102 S N -1.180 114.551 115.700 0.051 0.000 2.353 102 S HA -0.315 4.161 4.470 0.009 0.000 0.222 102 S C 1.953 176.630 174.600 0.128 0.000 1.035 102 S CA 1.589 59.841 58.200 0.087 0.000 1.025 102 S CB -0.740 62.510 63.200 0.084 0.000 0.902 102 S HN 0.790 nan 8.310 nan 0.000 0.440 103 H N 0.642 119.748 119.070 0.060 0.000 2.353 103 H HA -0.107 4.454 4.556 0.009 0.000 0.298 103 H C 2.088 177.468 175.328 0.087 0.000 1.103 103 H CA 1.878 57.981 56.048 0.092 0.000 1.293 103 H CB -0.805 29.015 29.762 0.097 0.000 1.372 103 H HN 0.383 nan 8.280 nan 0.000 0.501 104 C N 0.047 119.309 119.300 -0.064 0.000 2.435 104 C HA -0.050 4.416 4.460 0.009 0.000 0.279 104 C C 2.748 177.682 174.990 -0.094 0.000 1.321 104 C CA 0.463 59.409 59.018 -0.121 0.000 1.752 104 C CB -1.068 26.672 27.740 -0.000 0.000 1.959 104 C HN 0.555 nan 8.230 nan 0.000 0.500 105 L N 0.376 121.592 121.223 -0.012 0.000 2.093 105 L HA -0.016 4.330 4.340 0.009 0.000 0.208 105 L C 2.319 179.203 176.870 0.024 0.000 1.085 105 L CA 1.630 56.499 54.840 0.050 0.000 0.755 105 L CB -1.264 40.874 42.059 0.131 0.000 0.904 105 L HN 0.352 nan 8.230 nan 0.000 0.435 106 L N -1.867 119.357 121.223 0.003 0.000 2.056 106 L HA -0.189 4.157 4.340 0.009 0.000 0.207 106 L C 2.476 179.187 176.870 -0.264 0.000 1.078 106 L CA 0.661 55.488 54.840 -0.021 0.000 0.749 106 L CB -0.501 41.607 42.059 0.081 0.000 0.901 106 L HN 0.037 nan 8.230 nan 0.000 0.433 107 V N -0.428 119.300 119.914 -0.311 0.000 2.343 107 V HA -0.289 3.837 4.120 0.009 0.000 0.247 107 V C 2.573 178.468 176.094 -0.330 0.000 1.051 107 V CA 2.323 64.405 62.300 -0.362 0.000 1.036 107 V CB -0.649 30.960 31.823 -0.356 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.432 114.844 114.554 -0.237 0.000 2.684 108 T HA -0.174 4.181 4.350 0.009 0.000 0.267 108 T C 1.871 176.400 174.700 -0.285 0.000 1.036 108 T CA 1.685 63.662 62.100 -0.205 0.000 1.148 108 T CB -0.307 68.487 68.868 -0.123 0.000 0.863 108 T HN 0.297 nan 8.240 nan 0.000 0.436 109 L N 0.614 121.683 121.223 -0.256 0.000 2.046 109 L HA -0.088 4.257 4.340 0.009 0.000 0.208 109 L C 3.086 179.718 176.870 -0.397 0.000 1.077 109 L CA 1.251 55.954 54.840 -0.229 0.000 0.747 109 L CB -0.736 41.325 42.059 0.004 0.000 0.896 109 L HN 0.253 nan 8.230 nan 0.000 0.432 110 A N 0.125 122.472 122.820 -0.788 0.000 1.908 110 A HA -0.193 4.133 4.320 0.009 0.000 0.218 110 A C 2.496 179.781 177.584 -0.498 0.000 1.181 110 A CA 1.824 53.239 52.037 -1.038 0.000 0.627 110 A CB -0.696 17.467 19.000 -1.396 0.000 0.818 110 A HN 0.415 nan 8.150 nan 0.000 0.445 111 A N -1.930 120.629 122.820 -0.434 0.000 2.015 111 A HA -0.137 4.189 4.320 0.009 0.000 0.219 111 A C 1.983 179.297 177.584 -0.450 0.000 1.163 111 A CA 1.479 53.276 52.037 -0.400 0.000 0.646 111 A CB -0.654 18.093 19.000 -0.423 0.000 0.806 111 A HN 0.684 nan 8.150 nan 0.000 0.448 112 H N -1.848 117.005 119.070 -0.361 0.000 2.654 112 H HA 0.328 4.890 4.556 0.010 0.000 0.264 112 H C -0.063 175.156 175.328 -0.181 0.000 0.954 112 H CA 0.453 56.304 56.048 -0.328 0.000 1.199 112 H CB 0.456 29.830 29.762 -0.646 0.000 1.446 112 H HN 0.297 nan 8.280 nan 0.000 0.516 113 L N 1.947 123.139 121.223 -0.053 0.000 2.732 113 L HA 0.198 4.544 4.340 0.009 0.000 0.246 113 L C -1.853 175.043 176.870 0.043 0.000 1.407 113 L CA -1.428 53.428 54.840 0.027 0.000 0.861 113 L CB 1.627 43.731 42.059 0.075 0.000 1.161 113 L HN -0.062 nan 8.230 nan 0.000 0.510 114 P HA -0.238 nan 4.420 nan 0.000 0.212 114 P C 1.646 178.997 177.300 0.085 0.000 1.178 114 P CA 1.720 64.839 63.100 0.032 0.000 0.915 114 P CB 0.347 32.046 31.700 -0.001 0.000 0.788 115 A N -0.401 122.456 122.820 0.062 0.000 1.940 115 A HA -0.235 4.090 4.320 0.009 0.000 0.219 115 A C 2.043 179.676 177.584 0.080 0.000 1.176 115 A CA 2.026 54.100 52.037 0.061 0.000 0.631 115 A CB -1.342 17.684 19.000 0.044 0.000 0.814 115 A HN 0.181 nan 8.150 nan 0.000 0.446 116 E N -1.685 118.576 120.200 0.101 0.000 2.358 116 E HA 0.066 4.422 4.350 0.009 0.000 0.195 116 E C 0.315 177.006 176.600 0.152 0.000 1.010 116 E CA 0.067 56.533 56.400 0.109 0.000 0.856 116 E CB -0.120 29.646 29.700 0.110 0.000 0.795 116 E HN 0.573 nan 8.360 nan 0.000 0.504 117 F N 2.379 122.342 119.950 0.021 0.000 2.669 117 F HA 0.117 4.649 4.527 0.009 0.000 0.353 117 F C 0.260 176.088 175.800 0.047 0.000 1.192 117 F CA -0.538 57.477 58.000 0.025 0.000 1.317 117 F CB -0.501 38.489 39.000 -0.018 0.000 1.652 117 F HN -0.204 nan 8.300 nan 0.000 0.608 118 T N 0.442 114.954 114.554 -0.071 0.000 2.828 118 T HA 0.222 4.578 4.350 0.009 0.000 0.290 118 T C -1.542 173.063 174.700 -0.159 0.000 1.019 118 T CA -1.563 60.496 62.100 -0.068 0.000 1.031 118 T CB 1.155 70.004 68.868 -0.032 0.000 1.001 118 T HN 0.088 nan 8.240 nan 0.000 0.531 119 P HA -0.121 nan 4.420 nan 0.000 0.216 119 P C 1.648 178.879 177.300 -0.115 0.000 1.154 119 P CA 1.717 64.765 63.100 -0.087 0.000 0.865 119 P CB -0.315 31.359 31.700 -0.043 0.000 0.789 120 A N -0.944 121.825 122.820 -0.085 0.000 1.930 120 A HA -0.121 4.205 4.320 0.009 0.000 0.217 120 A C 2.325 179.864 177.584 -0.075 0.000 1.175 120 A CA 1.593 53.588 52.037 -0.070 0.000 0.627 120 A CB -1.564 17.411 19.000 -0.042 0.000 0.815 120 A HN 0.044 nan 8.150 nan 0.000 0.443 121 V N -0.500 119.356 119.914 -0.097 0.000 2.358 121 V HA -0.275 3.851 4.120 0.009 0.000 0.246 121 V C 2.401 178.421 176.094 -0.123 0.000 1.047 121 V CA 2.155 64.401 62.300 -0.090 0.000 1.035 121 V CB -1.058 30.718 31.823 -0.078 0.000 0.658 121 V HN 0.853 nan 8.190 nan 0.000 0.452 122 H N 0.294 119.078 119.070 -0.477 0.000 2.352 122 H HA -0.206 4.355 4.556 0.009 0.000 0.299 122 H C 2.263 177.495 175.328 -0.159 0.000 1.097 122 H CA 1.455 57.174 56.048 -0.548 0.000 1.311 122 H CB 0.111 29.390 29.762 -0.805 0.000 1.377 122 H HN 0.419 nan 8.280 nan 0.000 0.504 123 A N 0.225 122.985 122.820 -0.101 0.000 1.883 123 A HA -0.193 4.132 4.320 0.009 0.000 0.217 123 A C 2.637 180.225 177.584 0.006 0.000 1.186 123 A CA 1.928 53.911 52.037 -0.089 0.000 0.624 123 A CB -0.922 18.021 19.000 -0.096 0.000 0.822 123 A HN 0.496 nan 8.150 nan 0.000 0.444 124 S N -0.279 115.430 115.700 0.015 0.000 2.356 124 S HA -0.093 4.383 4.470 0.009 0.000 0.223 124 S C 1.845 176.519 174.600 0.123 0.000 1.032 124 S CA 1.493 59.722 58.200 0.048 0.000 1.005 124 S CB -0.487 62.724 63.200 0.018 0.000 0.867 124 S HN 0.481 nan 8.310 nan 0.000 0.449 125 L N 1.072 122.385 121.223 0.150 0.000 2.079 125 L HA -0.176 4.170 4.340 0.009 0.000 0.210 125 L C 2.275 179.319 176.870 0.289 0.000 1.081 125 L CA 1.456 56.452 54.840 0.260 0.000 0.752 125 L CB -0.484 41.749 42.059 0.291 0.000 0.896 125 L HN 0.302 nan 8.230 nan 0.000 0.433 126 D N -0.201 120.339 120.400 0.232 0.000 2.183 126 D HA -0.168 4.478 4.640 0.009 0.000 0.203 126 D C 2.175 178.547 176.300 0.121 0.000 0.969 126 D CA 1.102 55.219 54.000 0.194 0.000 0.842 126 D CB 0.221 41.132 40.800 0.186 0.000 0.957 126 D HN 0.112 nan 8.370 nan 0.000 0.484 127 K N -0.940 119.527 120.400 0.112 0.000 2.116 127 K HA -0.043 4.283 4.320 0.009 0.000 0.203 127 K C 1.837 178.494 176.600 0.096 0.000 1.052 127 K CA 0.566 56.897 56.287 0.074 0.000 0.952 127 K CB -0.187 32.350 32.500 0.063 0.000 0.729 127 K HN 0.184 nan 8.250 nan 0.000 0.446 128 F N 1.901 121.854 119.950 0.005 0.000 2.075 128 F HA -0.164 4.368 4.527 0.008 0.000 0.297 128 F C 1.666 177.452 175.800 -0.023 0.000 1.113 128 F CA 1.349 59.340 58.000 -0.016 0.000 1.218 128 F CB -0.346 38.644 39.000 -0.016 0.000 0.984 128 F HN -0.134 nan 8.300 nan 0.000 0.472 129 L N 0.248 121.382 121.223 -0.149 0.000 2.127 129 L HA -0.234 4.111 4.340 0.009 0.000 0.211 129 L C 2.728 179.482 176.870 -0.192 0.000 1.089 129 L CA 1.155 55.856 54.840 -0.233 0.000 0.757 129 L CB -1.156 40.903 42.059 0.000 0.000 0.899 129 L HN 0.356 nan 8.230 nan 0.000 0.434 130 A N -0.655 122.099 122.820 -0.111 0.000 1.968 130 A HA -0.114 4.212 4.320 0.009 0.000 0.217 130 A C 2.447 179.935 177.584 -0.160 0.000 1.169 130 A CA 1.589 53.563 52.037 -0.104 0.000 0.638 130 A CB -0.307 18.662 19.000 -0.051 0.000 0.812 130 A HN 0.434 nan 8.150 nan 0.000 0.446 131 S N -0.152 115.437 115.700 -0.185 0.000 2.387 131 S HA -0.078 4.397 4.470 0.009 0.000 0.226 131 S C 1.778 176.228 174.600 -0.250 0.000 1.026 131 S CA 1.125 59.216 58.200 -0.181 0.000 0.972 131 S CB -0.556 62.568 63.200 -0.127 0.000 0.814 131 S HN 0.276 nan 8.310 nan 0.000 0.477 132 V N 2.335 122.031 119.914 -0.364 0.000 2.287 132 V HA -0.189 3.937 4.120 0.009 0.000 0.248 132 V C 2.591 178.496 176.094 -0.314 0.000 1.053 132 V CA 2.074 64.157 62.300 -0.362 0.000 1.027 132 V CB -1.004 30.529 31.823 -0.483 0.000 0.646 132 V HN 0.464 nan 8.190 nan 0.000 0.447 133 S N -0.567 114.950 115.700 -0.305 0.000 2.356 133 S HA -0.221 4.255 4.470 0.009 0.000 0.223 133 S C 2.084 176.386 174.600 -0.495 0.000 1.032 133 S CA 1.971 59.918 58.200 -0.422 0.000 1.005 133 S CB -0.500 62.551 63.200 -0.248 0.000 0.867 133 S HN 0.668 nan 8.310 nan 0.000 0.449 134 T N 2.283 116.640 114.554 -0.329 0.000 2.635 134 T HA -0.108 4.247 4.350 0.009 0.000 0.267 134 T C 1.930 176.457 174.700 -0.289 0.000 1.040 134 T CA 1.473 63.402 62.100 -0.286 0.000 1.156 134 T CB -0.539 68.215 68.868 -0.191 0.000 0.863 134 T HN 0.173 nan 8.240 nan 0.000 0.430 135 V N 1.373 121.137 119.914 -0.251 0.000 2.332 135 V HA -0.125 4.001 4.120 0.009 0.000 0.248 135 V C 2.399 178.351 176.094 -0.237 0.000 1.055 135 V CA 1.501 63.678 62.300 -0.205 0.000 1.038 135 V CB -0.601 31.122 31.823 -0.166 0.000 0.651 135 V HN 0.466 nan 8.190 nan 0.000 0.450 136 L N 0.457 121.469 121.223 -0.352 0.000 2.465 136 L HA -0.070 4.276 4.340 0.009 0.000 0.224 136 L C 2.102 178.760 176.870 -0.354 0.000 1.145 136 L CA 1.647 56.266 54.840 -0.369 0.000 0.834 136 L CB -0.550 41.198 42.059 -0.518 0.000 0.944 136 L HN 0.596 nan 8.230 nan 0.000 0.451 137 T N -5.964 108.294 114.554 -0.494 0.000 3.085 137 T HA 0.040 4.396 4.350 0.009 0.000 0.264 137 T C 1.623 176.141 174.700 -0.303 0.000 1.019 137 T CA 0.357 62.091 62.100 -0.611 0.000 0.910 137 T CB 0.183 68.495 68.868 -0.928 0.000 1.059 137 T HN 0.247 nan 8.240 nan 0.000 0.542 138 S N 1.613 117.211 115.700 -0.169 0.000 2.515 138 S HA 0.096 4.572 4.470 0.009 0.000 0.231 138 S C 1.382 175.981 174.600 -0.002 0.000 0.987 138 S CA 0.081 58.225 58.200 -0.093 0.000 0.936 138 S CB -0.423 62.723 63.200 -0.090 0.000 0.766 138 S HN 0.549 nan 8.310 nan 0.000 0.528 139 K N -0.399 120.038 120.400 0.061 0.000 2.455 139 K HA 0.284 4.610 4.320 0.009 0.000 0.206 139 K C 0.137 176.810 176.600 0.122 0.000 1.027 139 K CA -0.299 56.028 56.287 0.066 0.000 1.113 139 K CB 0.053 32.553 32.500 0.001 0.000 0.850 139 K HN 0.189 nan 8.250 nan 0.000 0.503 140 Y N 2.053 122.313 120.300 -0.067 0.000 2.207 140 Y HA -0.190 4.365 4.550 0.008 0.000 0.287 140 Y C 1.058 176.968 175.900 0.018 0.000 1.156 140 Y CA 1.031 59.110 58.100 -0.035 0.000 1.182 140 Y CB 0.065 38.506 38.460 -0.031 0.000 0.979 140 Y HN 0.141 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.597 120.500 0.162 0.000 2.786 141 R HA 0.000 4.346 4.340 0.009 0.000 0.208 141 R CA 0.000 56.162 56.100 0.104 0.000 0.921 141 R CB 0.000 30.355 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535