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 1k1k_1_A 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 2.920 124.156 121.223 0.022 0.000 2.363 2 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 2 L C 0.943 177.823 176.870 0.017 0.000 1.106 2 L CA 0.198 55.057 54.840 0.031 0.000 0.859 2 L CB 1.049 43.140 42.059 0.054 0.000 1.223 2 L HN 0.987 nan 8.230 nan 0.000 0.446 3 S N 3.650 119.356 115.700 0.011 0.000 2.608 3 S HA 0.245 4.715 4.470 -0.000 0.000 0.261 3 S C -1.702 172.899 174.600 0.001 0.000 1.314 3 S CA -1.115 57.087 58.200 0.004 0.000 0.992 3 S CB 0.897 64.097 63.200 0.001 0.000 0.935 3 S HN 0.353 nan 8.310 nan 0.000 0.564 4 P HA -0.051 nan 4.420 nan 0.000 0.216 4 P C 1.514 178.809 177.300 -0.009 0.000 1.150 4 P CA 1.906 65.003 63.100 -0.005 0.000 0.837 4 P CB -0.278 31.419 31.700 -0.005 0.000 0.786 5 A N -0.140 122.676 122.820 -0.007 0.000 1.898 5 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 5 A C 2.025 179.601 177.584 -0.012 0.000 1.181 5 A CA 1.876 53.908 52.037 -0.009 0.000 0.620 5 A CB -1.348 17.647 19.000 -0.008 0.000 0.819 5 A HN 0.083 nan 8.150 nan 0.000 0.442 6 D N 0.046 120.442 120.400 -0.008 0.000 2.104 6 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 6 D C 1.890 178.174 176.300 -0.027 0.000 0.994 6 D CA 1.488 55.484 54.000 -0.007 0.000 0.830 6 D CB -0.303 40.504 40.800 0.012 0.000 0.959 6 D HN 0.484 nan 8.370 nan 0.000 0.452 7 K N 0.070 120.454 120.400 -0.027 0.000 2.063 7 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 7 K C 2.215 178.779 176.600 -0.061 0.000 1.048 7 K CA 1.390 57.646 56.287 -0.051 0.000 0.928 7 K CB -0.208 32.275 32.500 -0.030 0.000 0.713 7 K HN 0.091 nan 8.250 nan 0.000 0.442 8 T N 0.960 115.493 114.554 -0.036 0.000 2.746 8 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 8 T C 1.529 176.213 174.700 -0.026 0.000 1.039 8 T CA 1.532 63.615 62.100 -0.028 0.000 1.142 8 T CB -0.370 68.489 68.868 -0.016 0.000 0.866 8 T HN 0.341 nan 8.240 nan 0.000 0.444 9 N N 0.485 119.170 118.700 -0.025 0.000 2.084 9 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 9 N C 1.897 177.394 175.510 -0.021 0.000 1.030 9 N CA 1.004 54.046 53.050 -0.014 0.000 0.849 9 N CB -0.257 38.222 38.487 -0.012 0.000 1.012 9 N HN 0.102 nan 8.380 nan 0.000 0.423 10 V N 1.894 121.760 119.914 -0.081 0.000 2.295 10 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 10 V C 2.075 178.105 176.094 -0.108 0.000 1.049 10 V CA 1.633 63.828 62.300 -0.175 0.000 1.024 10 V CB -0.429 31.121 31.823 -0.455 0.000 0.648 10 V HN 0.301 nan 8.190 nan 0.000 0.447 11 K N 0.238 120.581 120.400 -0.095 0.000 2.103 11 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 11 K C 2.284 178.914 176.600 0.050 0.000 1.048 11 K CA 1.578 57.853 56.287 -0.020 0.000 0.930 11 K CB -0.420 32.060 32.500 -0.034 0.000 0.716 11 K HN 0.497 nan 8.250 nan 0.000 0.444 12 A N 1.634 124.474 122.820 0.033 0.000 1.873 12 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 12 A C 2.428 180.059 177.584 0.077 0.000 1.186 12 A CA 1.671 53.734 52.037 0.045 0.000 0.616 12 A CB -0.647 18.370 19.000 0.029 0.000 0.823 12 A HN 0.312 nan 8.150 nan 0.000 0.442 13 A N -1.454 121.427 122.820 0.102 0.000 1.877 13 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 13 A C 2.173 179.878 177.584 0.202 0.000 1.186 13 A CA 1.346 53.474 52.037 0.151 0.000 0.620 13 A CB -1.007 18.100 19.000 0.179 0.000 0.822 13 A HN 0.822 nan 8.150 nan 0.000 0.443 14 W N 0.666 121.961 121.300 -0.007 0.000 2.363 14 W HA -0.151 4.509 4.660 0.000 0.000 0.296 14 W C 2.106 178.625 176.519 -0.001 0.000 1.212 14 W CA 1.261 58.604 57.345 -0.003 0.000 1.260 14 W CB -0.248 29.176 29.460 -0.060 0.000 1.131 14 W HN 0.418 nan 8.180 nan 0.000 0.530 15 G N 0.833 109.686 108.800 0.088 0.000 2.432 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 15 G C 1.542 176.403 174.900 -0.065 0.000 1.135 15 G CA 0.771 45.865 45.100 -0.011 0.000 0.767 15 G HN 0.075 nan 8.290 nan 0.000 0.550 16 K N 0.508 120.895 120.400 -0.022 0.000 2.097 16 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 16 K C 2.592 179.166 176.600 -0.045 0.000 1.050 16 K CA 0.602 56.886 56.287 -0.005 0.000 0.938 16 K CB -1.043 31.488 32.500 0.051 0.000 0.718 16 K HN 0.273 nan 8.250 nan 0.000 0.442 17 V N 1.042 120.871 119.914 -0.142 0.000 2.317 17 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 17 V C 1.834 177.724 176.094 -0.341 0.000 1.065 17 V CA 1.851 63.987 62.300 -0.273 0.000 1.049 17 V CB -1.495 29.913 31.823 -0.691 0.000 0.651 17 V HN 0.591 nan 8.190 nan 0.000 0.450 18 G N 0.007 108.585 108.800 -0.370 0.000 2.614 18 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.303 18 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.303 18 G C 1.071 175.721 174.900 -0.416 0.000 1.270 18 G CA 0.779 45.683 45.100 -0.326 0.000 0.988 18 G HN 1.198 nan 8.290 nan 0.000 0.551 19 A N -1.321 121.229 122.820 -0.450 0.000 2.125 19 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 19 A C 1.802 179.046 177.584 -0.566 0.000 1.156 19 A CA 2.195 53.949 52.037 -0.472 0.000 0.671 19 A CB -0.583 18.146 19.000 -0.451 0.000 0.794 19 A HN 0.850 nan 8.150 nan 0.000 0.459 20 H N -0.749 118.023 119.070 -0.495 0.000 2.547 20 H HA 0.369 4.925 4.556 -0.000 0.000 0.266 20 H C 2.114 176.884 175.328 -0.929 0.000 0.988 20 H CA 0.314 55.917 56.048 -0.740 0.000 1.147 20 H CB -0.004 29.109 29.762 -1.082 0.000 1.365 20 H HN 0.522 nan 8.280 nan 0.000 0.589 21 A N 0.895 123.346 122.820 -0.615 0.000 1.884 21 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 21 A C 2.713 180.170 177.584 -0.213 0.000 1.197 21 A CA 1.926 53.673 52.037 -0.483 0.000 0.637 21 A CB -1.343 17.423 19.000 -0.390 0.000 0.827 21 A HN 0.543 nan 8.150 nan 0.000 0.450 22 G N -0.971 107.737 108.800 -0.153 0.000 2.442 22 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.219 22 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.219 22 G C 1.446 176.334 174.900 -0.020 0.000 1.141 22 G CA 1.128 46.198 45.100 -0.049 0.000 0.763 22 G HN 0.682 nan 8.290 nan 0.000 0.554 23 E N -0.476 119.684 120.200 -0.066 0.000 2.047 23 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 23 E C 2.178 178.877 176.600 0.164 0.000 0.987 23 E CA 0.873 57.291 56.400 0.031 0.000 0.799 23 E CB -0.276 29.442 29.700 0.030 0.000 0.752 23 E HN 0.712 nan 8.360 nan 0.000 0.449 24 Y N -0.113 120.129 120.300 -0.097 0.000 2.274 24 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 24 Y C 2.555 178.457 175.900 0.003 0.000 1.145 24 Y CA 0.067 58.109 58.100 -0.097 0.000 1.203 24 Y CB -0.195 38.182 38.460 -0.137 0.000 0.984 24 Y HN 0.175 nan 8.280 nan 0.000 0.533 25 G N 0.202 109.116 108.800 0.189 0.000 2.402 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 25 G C 1.849 176.814 174.900 0.108 0.000 1.162 25 G CA 0.884 46.075 45.100 0.152 0.000 0.777 25 G HN 0.429 nan 8.290 nan 0.000 0.539 26 A N 0.602 123.483 122.820 0.101 0.000 1.930 26 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 26 A C 2.138 179.767 177.584 0.076 0.000 1.175 26 A CA 1.983 54.073 52.037 0.090 0.000 0.627 26 A CB -0.424 18.622 19.000 0.077 0.000 0.815 26 A HN 0.480 nan 8.150 nan 0.000 0.443 27 E N -0.140 120.115 120.200 0.092 0.000 2.110 27 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 27 E C 2.097 178.715 176.600 0.030 0.000 0.988 27 E CA 0.948 57.396 56.400 0.080 0.000 0.804 27 E CB -0.230 29.532 29.700 0.103 0.000 0.745 27 E HN 0.544 nan 8.360 nan 0.000 0.458 28 A N 0.893 123.728 122.820 0.024 0.000 1.930 28 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 28 A C 2.159 179.682 177.584 -0.101 0.000 1.175 28 A CA 0.929 52.955 52.037 -0.018 0.000 0.627 28 A CB -0.557 18.456 19.000 0.021 0.000 0.815 28 A HN 0.286 nan 8.150 nan 0.000 0.443 29 L N -0.838 120.302 121.223 -0.140 0.000 1.994 29 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 29 L C 2.693 179.269 176.870 -0.491 0.000 1.071 29 L CA 1.968 56.561 54.840 -0.412 0.000 0.745 29 L CB -0.504 41.396 42.059 -0.264 0.000 0.892 29 L HN 0.616 nan 8.230 nan 0.000 0.431 30 E N 0.287 120.423 120.200 -0.107 0.000 2.118 30 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 30 E C 2.334 178.947 176.600 0.022 0.000 0.992 30 E CA 1.227 57.670 56.400 0.071 0.000 0.804 30 E CB 0.076 29.856 29.700 0.133 0.000 0.741 30 E HN 0.320 nan 8.360 nan 0.000 0.458 31 R N -0.204 120.276 120.500 -0.033 0.000 2.092 31 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 31 R C 2.499 178.782 176.300 -0.028 0.000 1.119 31 R CA 1.596 57.676 56.100 -0.034 0.000 0.970 31 R CB -0.224 30.048 30.300 -0.046 0.000 0.864 31 R HN 0.344 nan 8.270 nan 0.000 0.440 32 M N -0.261 119.298 119.600 -0.068 0.000 2.132 32 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 32 M C 1.231 177.592 176.300 0.102 0.000 1.065 32 M CA 1.657 56.985 55.300 0.047 0.000 1.122 32 M CB 0.041 32.549 32.600 -0.153 0.000 1.365 32 M HN 0.029 nan 8.290 nan 0.000 0.411 33 F N 0.735 120.728 119.950 0.072 0.000 2.171 33 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 33 F C 2.115 177.933 175.800 0.030 0.000 1.090 33 F CA 1.183 59.213 58.000 0.049 0.000 1.293 33 F CB -1.080 37.919 39.000 -0.002 0.000 1.013 33 F HN 0.147 nan 8.300 nan 0.000 0.486 34 L N -1.277 120.049 121.223 0.171 0.000 2.068 34 L HA -0.146 4.194 4.340 -0.000 0.000 0.204 34 L C 2.365 179.195 176.870 -0.066 0.000 1.076 34 L CA 1.282 56.153 54.840 0.051 0.000 0.753 34 L CB -0.760 41.311 42.059 0.020 0.000 0.910 34 L HN 0.022 nan 8.230 nan 0.000 0.439 35 S N -0.778 114.797 115.700 -0.207 0.000 2.414 35 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 35 S C 0.396 174.548 174.600 -0.747 0.000 1.022 35 S CA 0.791 58.645 58.200 -0.577 0.000 0.958 35 S CB -0.012 62.624 63.200 -0.939 0.000 0.797 35 S HN 0.206 nan 8.310 nan 0.000 0.493 36 F N 0.721 120.723 119.950 0.087 0.000 2.564 36 F HA 0.386 4.913 4.527 -0.000 0.000 0.361 36 F C -2.308 173.571 175.800 0.132 0.000 1.161 36 F CA -2.254 55.802 58.000 0.094 0.000 1.198 36 F CB 1.227 40.276 39.000 0.082 0.000 1.424 36 F HN -0.078 nan 8.300 nan 0.000 0.517 37 P HA -0.214 nan 4.420 nan 0.000 0.217 37 P C 1.780 179.200 177.300 0.200 0.000 1.148 37 P CA 1.901 65.111 63.100 0.183 0.000 0.834 37 P CB -0.107 31.658 31.700 0.109 0.000 0.783 38 T N -3.519 111.161 114.554 0.209 0.000 2.803 38 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 38 T C 1.738 176.594 174.700 0.260 0.000 1.052 38 T CA 2.008 64.219 62.100 0.185 0.000 1.136 38 T CB -1.908 67.059 68.868 0.165 0.000 0.864 38 T HN 0.261 nan 8.240 nan 0.000 0.467 39 T N 0.244 115.007 114.554 0.347 0.000 2.929 39 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 39 T C 1.783 176.849 174.700 0.611 0.000 1.085 39 T CA 0.944 63.336 62.100 0.486 0.000 1.125 39 T CB -0.513 68.605 68.868 0.417 0.000 0.874 39 T HN 0.448 nan 8.240 nan 0.000 0.494 40 K N 1.382 122.024 120.400 0.403 0.000 2.280 40 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 40 K C 2.588 179.285 176.600 0.162 0.000 1.047 40 K CA 1.532 57.936 56.287 0.195 0.000 0.942 40 K CB -0.482 32.028 32.500 0.016 0.000 0.739 40 K HN 0.691 nan 8.250 nan 0.000 0.457 41 T N -1.766 112.848 114.554 0.100 0.000 2.977 41 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 41 T C 1.445 176.023 174.700 -0.204 0.000 1.105 41 T CA 0.982 63.026 62.100 -0.092 0.000 1.116 41 T CB -0.347 68.389 68.868 -0.220 0.000 0.878 41 T HN 0.202 nan 8.240 nan 0.000 0.509 42 Y N 0.122 120.416 120.300 -0.010 0.000 2.511 42 Y HA 0.386 4.936 4.550 -0.000 0.000 0.279 42 Y C 0.423 175.969 175.900 -0.589 0.000 1.157 42 Y CA -0.573 57.354 58.100 -0.290 0.000 1.300 42 Y CB 0.087 38.300 38.460 -0.411 0.000 1.052 42 Y HN 0.241 nan 8.280 nan 0.000 0.529 43 F N -0.636 119.257 119.950 -0.096 0.000 2.597 43 F HA 0.360 4.887 4.527 -0.000 0.000 0.336 43 F C -2.009 173.641 175.800 -0.250 0.000 1.432 43 F CA -2.586 55.169 58.000 -0.409 0.000 1.120 43 F CB 0.512 39.072 39.000 -0.733 0.000 1.253 43 F HN -0.099 nan 8.300 nan 0.000 0.546 44 P HA -0.191 nan 4.420 nan 0.000 0.216 44 P C 1.469 178.888 177.300 0.198 0.000 1.153 44 P CA 1.598 64.779 63.100 0.135 0.000 0.848 44 P CB -0.114 31.661 31.700 0.125 0.000 0.787 45 H N -2.572 116.585 119.070 0.144 0.000 2.556 45 H HA 0.156 4.712 4.556 -0.000 0.000 0.268 45 H C 0.140 175.688 175.328 0.365 0.000 0.996 45 H CA -0.254 55.920 56.048 0.210 0.000 1.157 45 H CB -1.306 28.581 29.762 0.209 0.000 1.355 45 H HN 0.179 nan 8.280 nan 0.000 0.597 46 F N 1.678 121.470 119.950 -0.264 0.000 2.443 46 F HA 0.181 4.708 4.527 -0.000 0.000 0.335 46 F C 0.488 176.200 175.800 -0.148 0.000 1.104 46 F CA -1.320 56.546 58.000 -0.222 0.000 1.013 46 F CB 1.662 40.498 39.000 -0.274 0.000 1.136 46 F HN -0.019 nan 8.300 nan 0.000 0.470 47 D N 4.929 125.317 120.400 -0.020 0.000 2.347 47 D HA 0.173 4.813 4.640 -0.000 0.000 0.235 47 D C 0.015 176.288 176.300 -0.044 0.000 1.149 47 D CA -0.082 53.897 54.000 -0.035 0.000 0.850 47 D CB 1.004 41.772 40.800 -0.053 0.000 1.061 47 D HN 0.523 nan 8.370 nan 0.000 0.487 48 L N 3.217 124.400 121.223 -0.067 0.000 2.783 48 L HA 0.108 4.448 4.340 -0.000 0.000 0.236 48 L C 1.128 177.995 176.870 -0.005 0.000 1.225 48 L CA -0.450 54.334 54.840 -0.092 0.000 1.026 48 L CB -0.485 41.385 42.059 -0.315 0.000 1.314 48 L HN 0.250 nan 8.230 nan 0.000 0.489 49 S N -2.616 113.088 115.700 0.007 0.000 2.617 49 S HA -0.009 4.461 4.470 -0.000 0.000 0.259 49 S C 1.166 175.814 174.600 0.080 0.000 1.301 49 S CA -0.254 57.973 58.200 0.045 0.000 0.984 49 S CB 0.852 64.069 63.200 0.029 0.000 0.954 49 S HN 0.365 nan 8.310 nan 0.000 0.572 50 H N 0.754 119.837 119.070 0.022 0.000 2.353 50 H HA 0.058 4.613 4.556 -0.000 0.000 0.300 50 H C 1.864 177.208 175.328 0.027 0.000 1.090 50 H CA 2.005 58.070 56.048 0.029 0.000 1.327 50 H CB -0.846 28.928 29.762 0.021 0.000 1.383 50 H HN 0.709 nan 8.280 nan 0.000 0.508 51 G N -0.448 108.230 108.800 -0.204 0.000 3.233 51 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.227 51 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.227 51 G C 0.073 174.892 174.900 -0.136 0.000 1.175 51 G CA 0.253 45.205 45.100 -0.246 0.000 0.781 51 G HN 0.456 nan 8.290 nan 0.000 0.542 52 S N 0.533 116.175 115.700 -0.096 0.000 2.673 52 S HA 0.240 4.710 4.470 -0.000 0.000 0.308 52 S C 1.832 176.380 174.600 -0.086 0.000 1.246 52 S CA 0.323 58.475 58.200 -0.078 0.000 1.077 52 S CB 0.644 63.808 63.200 -0.060 0.000 0.814 52 S HN 0.504 nan 8.310 nan 0.000 0.503 53 A N 4.775 127.540 122.820 -0.091 0.000 2.014 53 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 53 A C 2.079 179.595 177.584 -0.113 0.000 1.163 53 A CA 1.373 53.361 52.037 -0.082 0.000 0.652 53 A CB -0.452 18.506 19.000 -0.071 0.000 0.808 53 A HN 0.904 nan 8.150 nan 0.000 0.449 54 Q N -0.641 119.034 119.800 -0.208 0.000 2.079 54 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 54 Q C 2.039 177.889 176.000 -0.249 0.000 0.974 54 Q CA 1.809 57.357 55.803 -0.424 0.000 0.840 54 Q CB -0.237 27.999 28.738 -0.837 0.000 0.898 54 Q HN 0.471 nan 8.270 nan 0.000 0.430 55 V N 0.931 120.802 119.914 -0.071 0.000 2.548 55 V HA -0.208 3.912 4.120 -0.000 0.000 0.249 55 V C 2.176 178.346 176.094 0.127 0.000 1.055 55 V CA 1.475 63.864 62.300 0.148 0.000 1.065 55 V CB -0.470 31.453 31.823 0.166 0.000 0.681 55 V HN 0.309 nan 8.190 nan 0.000 0.462 56 K N 0.672 121.097 120.400 0.040 0.000 2.026 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 56 K C 2.174 178.809 176.600 0.060 0.000 1.048 56 K CA 1.797 58.103 56.287 0.033 0.000 0.929 56 K CB -0.619 31.875 32.500 -0.011 0.000 0.713 56 K HN 0.481 nan 8.250 nan 0.000 0.439 57 G N -0.444 108.387 108.800 0.052 0.000 2.422 57 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 57 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 57 G C 1.337 176.328 174.900 0.152 0.000 1.146 57 G CA 1.103 46.248 45.100 0.075 0.000 0.769 57 G HN 0.438 nan 8.290 nan 0.000 0.547 58 H N 0.437 119.590 119.070 0.137 0.000 2.428 58 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 58 H C 2.693 178.129 175.328 0.181 0.000 1.062 58 H CA 1.411 57.601 56.048 0.238 0.000 1.350 58 H CB -0.297 29.731 29.762 0.444 0.000 1.403 58 H HN 0.247 nan 8.280 nan 0.000 0.533 59 G N 0.197 109.103 108.800 0.177 0.000 2.432 59 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 59 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 59 G C 1.718 176.657 174.900 0.066 0.000 1.135 59 G CA 1.001 46.166 45.100 0.108 0.000 0.767 59 G HN 0.417 nan 8.290 nan 0.000 0.550 60 K N 0.808 121.239 120.400 0.052 0.000 2.057 60 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 60 K C 2.360 178.978 176.600 0.030 0.000 1.049 60 K CA 1.359 57.668 56.287 0.036 0.000 0.931 60 K CB -0.185 32.331 32.500 0.028 0.000 0.714 60 K HN 0.218 nan 8.250 nan 0.000 0.440 61 K N 0.134 120.525 120.400 -0.016 0.000 2.057 61 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 61 K C 2.036 178.618 176.600 -0.029 0.000 1.049 61 K CA 1.505 57.764 56.287 -0.047 0.000 0.931 61 K CB -0.152 32.256 32.500 -0.153 0.000 0.714 61 K HN 0.001 nan 8.250 nan 0.000 0.440 62 V N 1.556 121.441 119.914 -0.048 0.000 2.343 62 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 62 V C 2.424 178.581 176.094 0.105 0.000 1.051 62 V CA 1.992 64.310 62.300 0.030 0.000 1.036 62 V CB -0.702 31.154 31.823 0.056 0.000 0.654 62 V HN 0.341 nan 8.190 nan 0.000 0.451 63 A N -0.017 122.892 122.820 0.149 0.000 1.908 63 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 63 A C 1.980 179.733 177.584 0.282 0.000 1.181 63 A CA 2.164 54.369 52.037 0.279 0.000 0.627 63 A CB -0.674 18.453 19.000 0.211 0.000 0.818 63 A HN 0.529 nan 8.150 nan 0.000 0.445 64 D N -0.135 120.365 120.400 0.166 0.000 2.178 64 D HA -0.006 4.634 4.640 -0.000 0.000 0.201 64 D C 2.151 178.526 176.300 0.125 0.000 0.980 64 D CA 1.370 55.458 54.000 0.146 0.000 0.842 64 D CB -0.327 40.527 40.800 0.091 0.000 0.948 64 D HN 0.437 nan 8.370 nan 0.000 0.472 65 A N 0.246 123.121 122.820 0.092 0.000 1.930 65 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 65 A C 2.290 179.893 177.584 0.031 0.000 1.175 65 A CA 0.691 52.763 52.037 0.058 0.000 0.627 65 A CB -0.562 18.464 19.000 0.043 0.000 0.815 65 A HN 0.205 nan 8.150 nan 0.000 0.443 66 L N -0.921 120.314 121.223 0.019 0.000 2.109 66 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 66 L C 2.679 179.434 176.870 -0.192 0.000 1.086 66 L CA 1.524 56.295 54.840 -0.116 0.000 0.760 66 L CB -0.779 41.136 42.059 -0.240 0.000 0.910 66 L HN 0.301 nan 8.230 nan 0.000 0.437 67 T N -0.758 113.815 114.554 0.032 0.000 2.788 67 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 67 T C 1.691 176.445 174.700 0.090 0.000 1.044 67 T CA 1.704 63.909 62.100 0.176 0.000 1.139 67 T CB -0.363 68.746 68.868 0.401 0.000 0.867 67 T HN 0.406 nan 8.240 nan 0.000 0.454 68 N N 0.577 119.343 118.700 0.110 0.000 2.120 68 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 68 N C 2.135 177.749 175.510 0.173 0.000 1.024 68 N CA 0.974 54.122 53.050 0.164 0.000 0.852 68 N CB -0.162 38.401 38.487 0.127 0.000 1.003 68 N HN 0.365 nan 8.380 nan 0.000 0.424 69 A N 0.521 123.401 122.820 0.099 0.000 1.933 69 A HA -0.067 4.252 4.320 -0.000 0.000 0.218 69 A C 2.300 179.983 177.584 0.166 0.000 1.175 69 A CA 1.117 53.232 52.037 0.131 0.000 0.628 69 A CB -0.602 18.447 19.000 0.082 0.000 0.814 69 A HN 0.229 nan 8.150 nan 0.000 0.444 70 V N -0.444 119.484 119.914 0.023 0.000 2.453 70 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 70 V C 2.955 178.989 176.094 -0.101 0.000 1.048 70 V CA 1.695 63.895 62.300 -0.167 0.000 1.049 70 V CB -0.936 30.645 31.823 -0.403 0.000 0.672 70 V HN 0.593 nan 8.190 nan 0.000 0.457 71 A N -0.824 121.946 122.820 -0.083 0.000 2.014 71 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 71 A C 1.415 178.743 177.584 -0.427 0.000 1.163 71 A CA 1.318 53.216 52.037 -0.232 0.000 0.652 71 A CB -0.459 18.390 19.000 -0.252 0.000 0.808 71 A HN 0.742 nan 8.150 nan 0.000 0.449 72 H N -2.088 116.990 119.070 0.013 0.000 2.587 72 H HA 0.274 4.830 4.556 0.000 0.000 0.245 72 H C 0.945 176.286 175.328 0.022 0.000 1.238 72 H CA 0.140 56.196 56.048 0.014 0.000 0.963 72 H CB 0.636 30.405 29.762 0.011 0.000 1.904 72 H HN 0.114 nan 8.280 nan 0.000 0.584 73 V N 0.092 120.058 119.914 0.087 0.000 2.660 73 V HA -0.221 3.899 4.120 -0.000 0.000 0.257 73 V C 1.050 177.191 176.094 0.078 0.000 1.088 73 V CA 2.106 64.466 62.300 0.100 0.000 1.106 73 V CB 0.029 31.884 31.823 0.052 0.000 0.686 73 V HN 0.542 nan 8.190 nan 0.000 0.481 74 D N -0.511 119.927 120.400 0.063 0.000 2.339 74 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 74 D C 0.440 176.767 176.300 0.045 0.000 1.050 74 D CA 0.576 54.603 54.000 0.046 0.000 0.856 74 D CB 0.401 41.220 40.800 0.033 0.000 0.922 74 D HN 0.565 nan 8.370 nan 0.000 0.518 75 D N -0.249 120.189 120.400 0.063 0.000 3.078 75 D HA 0.146 4.786 4.640 -0.000 0.000 0.363 75 D C 1.343 177.658 176.300 0.026 0.000 1.391 75 D CA -0.107 53.916 54.000 0.038 0.000 0.754 75 D CB 0.019 40.843 40.800 0.039 0.000 1.238 75 D HN -0.152 nan 8.370 nan 0.000 0.500 76 M N 0.064 119.679 119.600 0.025 0.000 2.108 76 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 76 M C -0.857 175.419 176.300 -0.040 0.000 1.066 76 M CA 1.780 57.080 55.300 0.000 0.000 1.107 76 M CB -0.866 31.723 32.600 -0.017 0.000 1.356 76 M HN 0.100 nan 8.290 nan 0.000 0.406 77 P HA -0.219 nan 4.420 nan 0.000 0.216 77 P C 0.967 178.233 177.300 -0.057 0.000 1.157 77 P CA 1.447 64.511 63.100 -0.059 0.000 0.880 77 P CB -0.427 31.244 31.700 -0.049 0.000 0.791 78 N N -0.469 118.201 118.700 -0.050 0.000 2.080 78 N HA -0.152 4.588 4.740 -0.000 0.000 0.189 78 N C 1.702 177.165 175.510 -0.078 0.000 1.036 78 N CA 1.571 54.586 53.050 -0.058 0.000 0.846 78 N CB -0.455 37.998 38.487 -0.057 0.000 1.015 78 N HN -0.052 nan 8.380 nan 0.000 0.423 79 A N 1.728 124.491 122.820 -0.096 0.000 1.892 79 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 79 A C 2.197 179.739 177.584 -0.070 0.000 1.188 79 A CA 1.226 53.190 52.037 -0.122 0.000 0.631 79 A CB -0.710 18.225 19.000 -0.108 0.000 0.822 79 A HN 0.412 nan 8.150 nan 0.000 0.447 80 L N 0.712 121.900 121.223 -0.059 0.000 2.592 80 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 80 L C 2.491 179.327 176.870 -0.056 0.000 1.127 80 L CA 0.634 55.441 54.840 -0.054 0.000 0.884 80 L CB -0.459 41.552 42.059 -0.079 0.000 1.065 80 L HN 0.589 nan 8.230 nan 0.000 0.457 81 S N 1.530 117.195 115.700 -0.057 0.000 2.393 81 S HA -0.360 4.110 4.470 -0.000 0.000 0.234 81 S C 2.164 176.740 174.600 -0.041 0.000 1.064 81 S CA 1.600 59.767 58.200 -0.054 0.000 1.088 81 S CB -0.417 62.756 63.200 -0.044 0.000 0.939 81 S HN 0.434 nan 8.310 nan 0.000 0.448 82 A N 1.649 124.456 122.820 -0.022 0.000 1.930 82 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 82 A C 2.430 180.023 177.584 0.014 0.000 1.175 82 A CA 1.369 53.405 52.037 -0.003 0.000 0.627 82 A CB -0.792 18.211 19.000 0.006 0.000 0.815 82 A HN 0.572 nan 8.150 nan 0.000 0.443 83 L N -0.001 121.243 121.223 0.035 0.000 2.141 83 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 83 L C 2.822 179.787 176.870 0.158 0.000 1.094 83 L CA 1.379 56.297 54.840 0.131 0.000 0.763 83 L CB -0.417 41.719 42.059 0.128 0.000 0.908 83 L HN 0.402 nan 8.230 nan 0.000 0.437 84 S N -0.322 115.369 115.700 -0.015 0.000 2.348 84 S HA -0.197 4.273 4.470 -0.000 0.000 0.221 84 S C 1.515 176.002 174.600 -0.189 0.000 1.033 84 S CA 1.374 59.495 58.200 -0.131 0.000 1.010 84 S CB -0.372 62.705 63.200 -0.205 0.000 0.891 84 S HN 0.430 nan 8.310 nan 0.000 0.442 85 D N 1.528 121.822 120.400 -0.175 0.000 2.133 85 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 85 D C 1.907 178.144 176.300 -0.104 0.000 0.997 85 D CA 0.619 54.492 54.000 -0.212 0.000 0.840 85 D CB -0.466 40.333 40.800 -0.002 0.000 0.947 85 D HN 0.207 nan 8.370 nan 0.000 0.452 86 L N 0.370 121.569 121.223 -0.041 0.000 1.970 86 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 86 L C 2.252 179.049 176.870 -0.122 0.000 1.071 86 L CA 1.867 56.661 54.840 -0.077 0.000 0.751 86 L CB -0.426 41.560 42.059 -0.122 0.000 0.889 86 L HN 0.137 nan 8.230 nan 0.000 0.432 87 H N -0.726 118.333 119.070 -0.017 0.000 2.389 87 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 87 H C 2.050 177.380 175.328 0.002 0.000 1.081 87 H CA 1.481 57.551 56.048 0.038 0.000 1.345 87 H CB -0.073 29.784 29.762 0.158 0.000 1.393 87 H HN 0.497 nan 8.280 nan 0.000 0.520 88 A N 0.219 122.987 122.820 -0.086 0.000 1.843 88 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 88 A C 1.822 179.393 177.584 -0.022 0.000 1.239 88 A CA 1.231 53.078 52.037 -0.317 0.000 0.606 88 A CB -0.832 17.675 19.000 -0.822 0.000 0.903 88 A HN 0.492 nan 8.150 nan 0.000 0.455 89 H N -0.529 118.528 119.070 -0.022 0.000 2.270 89 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 89 H C 2.237 177.588 175.328 0.037 0.000 1.077 89 H CA 1.771 57.833 56.048 0.023 0.000 1.294 89 H CB 0.018 29.779 29.762 -0.002 0.000 1.371 89 H HN 0.509 nan 8.280 nan 0.000 0.491 90 K N 1.073 121.562 120.400 0.149 0.000 2.007 90 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 90 K C 1.931 178.565 176.600 0.056 0.000 1.047 90 K CA 1.116 57.447 56.287 0.074 0.000 0.937 90 K CB -0.024 32.493 32.500 0.028 0.000 0.718 90 K HN 0.189 nan 8.250 nan 0.000 0.438 91 L N -0.008 121.241 121.223 0.044 0.000 2.341 91 L HA 0.165 4.505 4.340 -0.000 0.000 0.214 91 L C 0.444 177.422 176.870 0.179 0.000 1.115 91 L CA 0.193 55.073 54.840 0.068 0.000 0.820 91 L CB -0.111 41.940 42.059 -0.012 0.000 0.944 91 L HN 0.229 nan 8.230 nan 0.000 0.452 92 R N -0.341 120.290 120.500 0.218 0.000 3.422 92 R HA -0.131 4.209 4.340 -0.000 0.000 0.267 92 R C -0.503 176.018 176.300 0.369 0.000 1.074 92 R CA -0.027 56.258 56.100 0.308 0.000 0.718 92 R CB -2.157 28.274 30.300 0.219 0.000 1.157 92 R HN 0.034 nan 8.270 nan 0.000 0.440 93 V N 1.181 121.297 119.914 0.338 0.000 2.529 93 V HA -0.018 4.102 4.120 -0.000 0.000 0.292 93 V C 1.101 177.366 176.094 0.285 0.000 1.028 93 V CA -0.053 62.333 62.300 0.143 0.000 1.074 93 V CB 0.986 32.761 31.823 -0.079 0.000 0.958 93 V HN 0.196 nan 8.190 nan 0.000 0.481 94 D N 7.290 127.805 120.400 0.191 0.000 2.450 94 D HA 0.053 4.692 4.640 -0.000 0.000 0.247 94 D C -1.415 174.998 176.300 0.188 0.000 1.162 94 D CA -1.488 52.602 54.000 0.151 0.000 0.879 94 D CB 1.846 42.730 40.800 0.139 0.000 1.163 94 D HN 0.246 nan 8.370 nan 0.000 0.472 95 P HA -0.169 nan 4.420 nan 0.000 0.216 95 P C 1.660 179.126 177.300 0.276 0.000 1.150 95 P CA 0.522 63.847 63.100 0.375 0.000 0.843 95 P CB 0.250 32.054 31.700 0.174 0.000 0.787 96 V N -0.071 119.908 119.914 0.108 0.000 2.453 96 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 96 V C 1.883 177.962 176.094 -0.026 0.000 1.068 96 V CA 2.133 64.452 62.300 0.032 0.000 1.070 96 V CB -1.575 30.249 31.823 0.000 0.000 0.664 96 V HN 0.229 nan 8.190 nan 0.000 0.461 97 N N -0.620 118.029 118.700 -0.084 0.000 2.364 97 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 97 N C 1.573 176.884 175.510 -0.331 0.000 1.022 97 N CA 0.995 53.894 53.050 -0.251 0.000 0.883 97 N CB -0.206 38.058 38.487 -0.373 0.000 0.965 97 N HN 0.457 nan 8.380 nan 0.000 0.438 98 F N 1.318 121.216 119.950 -0.086 0.000 2.325 98 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 98 F C 2.088 177.836 175.800 -0.086 0.000 1.090 98 F CA 0.776 58.719 58.000 -0.094 0.000 1.392 98 F CB 0.009 38.950 39.000 -0.098 0.000 1.053 98 F HN -0.082 nan 8.300 nan 0.000 0.521 99 K N 0.196 120.628 120.400 0.054 0.000 2.155 99 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 99 K C 1.952 178.512 176.600 -0.067 0.000 1.052 99 K CA 0.934 57.221 56.287 0.000 0.000 0.948 99 K CB -0.225 32.259 32.500 -0.026 0.000 0.728 99 K HN 0.290 nan 8.250 nan 0.000 0.448 100 L N 0.575 121.677 121.223 -0.202 0.000 2.056 100 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 100 L C 2.358 179.173 176.870 -0.092 0.000 1.078 100 L CA 0.472 55.091 54.840 -0.367 0.000 0.749 100 L CB -0.446 41.195 42.059 -0.696 0.000 0.901 100 L HN 0.148 nan 8.230 nan 0.000 0.433 101 L N -0.472 120.701 121.223 -0.083 0.000 2.056 101 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 101 L C 2.572 179.459 176.870 0.028 0.000 1.078 101 L CA 1.639 56.458 54.840 -0.036 0.000 0.749 101 L CB -0.603 41.408 42.059 -0.080 0.000 0.901 101 L HN 0.053 nan 8.230 nan 0.000 0.433 102 S N -1.095 114.635 115.700 0.049 0.000 2.359 102 S HA -0.286 4.184 4.470 -0.000 0.000 0.224 102 S C 1.963 176.644 174.600 0.136 0.000 1.035 102 S CA 1.545 59.796 58.200 0.085 0.000 1.018 102 S CB -0.600 62.648 63.200 0.081 0.000 0.876 102 S HN 0.774 nan 8.310 nan 0.000 0.448 103 H N 0.561 119.662 119.070 0.051 0.000 2.352 103 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 103 H C 2.098 177.483 175.328 0.094 0.000 1.097 103 H CA 1.783 57.884 56.048 0.089 0.000 1.311 103 H CB -0.808 29.010 29.762 0.094 0.000 1.377 103 H HN 0.375 nan 8.280 nan 0.000 0.504 104 C N 0.036 119.331 119.300 -0.008 0.000 2.432 104 C HA -0.018 4.441 4.460 -0.000 0.000 0.280 104 C C 2.948 177.891 174.990 -0.078 0.000 1.353 104 C CA 0.698 59.661 59.018 -0.092 0.000 1.766 104 C CB -1.113 26.643 27.740 0.028 0.000 1.924 104 C HN 0.554 nan 8.230 nan 0.000 0.509 105 L N -0.110 121.112 121.223 -0.002 0.000 2.072 105 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 105 L C 2.543 179.431 176.870 0.030 0.000 1.079 105 L CA 1.269 56.140 54.840 0.052 0.000 0.752 105 L CB -0.486 41.642 42.059 0.115 0.000 0.906 105 L HN 0.344 nan 8.230 nan 0.000 0.436 106 L N -1.016 120.224 121.223 0.027 0.000 2.046 106 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 106 L C 2.494 179.210 176.870 -0.258 0.000 1.077 106 L CA 0.851 55.701 54.840 0.016 0.000 0.747 106 L CB -0.379 41.768 42.059 0.147 0.000 0.896 106 L HN 0.069 nan 8.230 nan 0.000 0.432 107 V N -0.612 119.127 119.914 -0.292 0.000 2.407 107 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 107 V C 2.499 178.399 176.094 -0.324 0.000 1.055 107 V CA 2.285 64.368 62.300 -0.361 0.000 1.049 107 V CB -0.609 30.988 31.823 -0.378 0.000 0.662 107 V HN 0.493 nan 8.190 nan 0.000 0.455 108 T N 0.270 114.694 114.554 -0.217 0.000 2.821 108 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 108 T C 1.851 176.435 174.700 -0.193 0.000 1.046 108 T CA 1.309 63.314 62.100 -0.157 0.000 1.139 108 T CB -0.205 68.622 68.868 -0.068 0.000 0.871 108 T HN 0.305 nan 8.240 nan 0.000 0.454 109 L N 0.749 121.849 121.223 -0.204 0.000 2.072 109 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 109 L C 3.074 179.717 176.870 -0.378 0.000 1.079 109 L CA 1.042 55.778 54.840 -0.174 0.000 0.752 109 L CB -0.681 41.396 42.059 0.030 0.000 0.906 109 L HN 0.219 nan 8.230 nan 0.000 0.436 110 A N 0.193 122.527 122.820 -0.809 0.000 1.940 110 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 110 A C 2.436 179.727 177.584 -0.488 0.000 1.176 110 A CA 1.818 53.242 52.037 -1.022 0.000 0.631 110 A CB -0.612 17.618 19.000 -1.283 0.000 0.814 110 A HN 0.411 nan 8.150 nan 0.000 0.446 111 A N -2.296 120.259 122.820 -0.442 0.000 2.119 111 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 111 A C 1.849 179.100 177.584 -0.555 0.000 1.152 111 A CA 1.187 52.955 52.037 -0.449 0.000 0.708 111 A CB -0.490 18.220 19.000 -0.484 0.000 0.805 111 A HN 0.664 nan 8.150 nan 0.000 0.460 112 H N -1.596 117.269 119.070 -0.341 0.000 2.885 112 H HA 0.329 4.885 4.556 -0.000 0.000 0.260 112 H C -0.356 174.877 175.328 -0.157 0.000 0.985 112 H CA 0.333 56.192 56.048 -0.315 0.000 1.210 112 H CB 0.535 29.911 29.762 -0.643 0.000 1.466 112 H HN 0.324 nan 8.280 nan 0.000 0.493 113 L N 2.615 123.826 121.223 -0.020 0.000 2.529 113 L HA 0.242 4.582 4.340 -0.000 0.000 0.246 113 L C -1.816 175.088 176.870 0.057 0.000 1.394 113 L CA -1.448 53.421 54.840 0.049 0.000 0.906 113 L CB 1.622 43.749 42.059 0.113 0.000 1.170 113 L HN -0.117 nan 8.230 nan 0.000 0.501 114 P HA -0.254 nan 4.420 nan 0.000 0.214 114 P C 1.586 178.934 177.300 0.080 0.000 1.163 114 P CA 1.822 64.945 63.100 0.038 0.000 0.889 114 P CB 0.432 32.134 31.700 0.003 0.000 0.790 115 A N -0.016 122.842 122.820 0.063 0.000 1.908 115 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 115 A C 2.180 179.813 177.584 0.082 0.000 1.181 115 A CA 2.103 54.178 52.037 0.063 0.000 0.627 115 A CB -1.235 17.793 19.000 0.047 0.000 0.818 115 A HN 0.151 nan 8.150 nan 0.000 0.445 116 E N -1.341 118.924 120.200 0.107 0.000 2.112 116 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 116 E C 0.535 177.230 176.600 0.158 0.000 0.979 116 E CA 0.177 56.649 56.400 0.120 0.000 0.814 116 E CB -0.209 29.569 29.700 0.129 0.000 0.762 116 E HN 0.519 nan 8.360 nan 0.000 0.460 117 F N 2.732 122.701 119.950 0.032 0.000 2.591 117 F HA 0.016 4.542 4.527 -0.000 0.000 0.378 117 F C 0.387 176.219 175.800 0.053 0.000 1.181 117 F CA -0.096 57.923 58.000 0.031 0.000 1.340 117 F CB -0.834 38.157 39.000 -0.015 0.000 1.749 117 F HN -0.181 nan 8.300 nan 0.000 0.662 118 T N 0.245 114.768 114.554 -0.051 0.000 2.849 118 T HA 0.252 4.602 4.350 -0.000 0.000 0.284 118 T C -1.506 173.108 174.700 -0.143 0.000 1.004 118 T CA -1.707 60.363 62.100 -0.049 0.000 1.021 118 T CB 1.309 70.166 68.868 -0.018 0.000 1.013 118 T HN 0.040 nan 8.240 nan 0.000 0.527 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 1.624 178.855 177.300 -0.115 0.000 1.150 119 P CA 1.641 64.691 63.100 -0.083 0.000 0.843 119 P CB -0.326 31.347 31.700 -0.046 0.000 0.787 120 A N -0.703 122.068 122.820 -0.081 0.000 1.877 120 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 120 A C 2.336 179.878 177.584 -0.070 0.000 1.186 120 A CA 1.924 53.922 52.037 -0.066 0.000 0.620 120 A CB -1.642 17.334 19.000 -0.040 0.000 0.822 120 A HN 0.043 nan 8.150 nan 0.000 0.443 121 V N -0.265 119.599 119.914 -0.083 0.000 2.427 121 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 121 V C 2.401 178.434 176.094 -0.102 0.000 1.051 121 V CA 2.210 64.469 62.300 -0.069 0.000 1.048 121 V CB -1.164 30.631 31.823 -0.047 0.000 0.666 121 V HN 0.849 nan 8.190 nan 0.000 0.456 122 H N 0.440 119.239 119.070 -0.452 0.000 2.319 122 H HA -0.201 4.354 4.556 -0.000 0.000 0.299 122 H C 2.246 177.462 175.328 -0.187 0.000 1.092 122 H CA 1.483 57.172 56.048 -0.597 0.000 1.302 122 H CB 0.110 29.353 29.762 -0.865 0.000 1.373 122 H HN 0.423 nan 8.280 nan 0.000 0.497 123 A N -0.046 122.722 122.820 -0.088 0.000 1.930 123 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 123 A C 2.573 180.164 177.584 0.011 0.000 1.175 123 A CA 1.560 53.548 52.037 -0.081 0.000 0.627 123 A CB -0.595 18.341 19.000 -0.106 0.000 0.815 123 A HN 0.475 nan 8.150 nan 0.000 0.443 124 S N -0.164 115.547 115.700 0.018 0.000 2.368 124 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 124 S C 1.824 176.492 174.600 0.113 0.000 1.029 124 S CA 1.332 59.559 58.200 0.045 0.000 0.988 124 S CB -0.410 62.800 63.200 0.015 0.000 0.838 124 S HN 0.518 nan 8.310 nan 0.000 0.462 125 L N 1.061 122.368 121.223 0.141 0.000 2.046 125 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 125 L C 2.351 179.382 176.870 0.268 0.000 1.077 125 L CA 1.487 56.472 54.840 0.241 0.000 0.747 125 L CB -0.576 41.645 42.059 0.270 0.000 0.896 125 L HN 0.289 nan 8.230 nan 0.000 0.432 126 D N 0.138 120.671 120.400 0.222 0.000 2.117 126 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 126 D C 2.170 178.541 176.300 0.119 0.000 0.987 126 D CA 1.347 55.455 54.000 0.181 0.000 0.829 126 D CB 0.181 41.075 40.800 0.158 0.000 0.961 126 D HN 0.118 nan 8.370 nan 0.000 0.460 127 K N -0.855 119.610 120.400 0.108 0.000 2.097 127 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 127 K C 1.989 178.649 176.600 0.100 0.000 1.050 127 K CA 0.760 57.093 56.287 0.078 0.000 0.938 127 K CB -0.280 32.260 32.500 0.066 0.000 0.718 127 K HN 0.207 nan 8.250 nan 0.000 0.442 128 F N 1.946 121.894 119.950 -0.003 0.000 2.075 128 F HA -0.141 4.386 4.527 0.000 0.000 0.297 128 F C 1.700 177.478 175.800 -0.035 0.000 1.113 128 F CA 1.343 59.326 58.000 -0.028 0.000 1.218 128 F CB -0.331 38.648 39.000 -0.035 0.000 0.984 128 F HN -0.133 nan 8.300 nan 0.000 0.472 129 L N -0.052 121.076 121.223 -0.159 0.000 2.201 129 L HA -0.136 4.203 4.340 -0.000 0.000 0.212 129 L C 2.693 179.446 176.870 -0.195 0.000 1.105 129 L CA 0.954 55.635 54.840 -0.265 0.000 0.775 129 L CB -1.095 40.949 42.059 -0.024 0.000 0.913 129 L HN 0.288 nan 8.230 nan 0.000 0.440 130 A N -0.870 121.889 122.820 -0.101 0.000 1.968 130 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 130 A C 2.481 179.986 177.584 -0.132 0.000 1.169 130 A CA 1.705 53.695 52.037 -0.079 0.000 0.638 130 A CB -0.313 18.671 19.000 -0.027 0.000 0.812 130 A HN 0.345 nan 8.150 nan 0.000 0.446 131 S N -0.541 115.061 115.700 -0.164 0.000 2.395 131 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 131 S C 1.837 176.284 174.600 -0.254 0.000 1.027 131 S CA 1.156 59.254 58.200 -0.170 0.000 0.965 131 S CB -0.220 62.914 63.200 -0.110 0.000 0.812 131 S HN 0.324 nan 8.310 nan 0.000 0.482 132 V N 1.727 121.406 119.914 -0.392 0.000 2.358 132 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 132 V C 2.397 178.292 176.094 -0.332 0.000 1.047 132 V CA 1.730 63.791 62.300 -0.400 0.000 1.035 132 V CB -0.824 30.677 31.823 -0.537 0.000 0.658 132 V HN 0.414 nan 8.190 nan 0.000 0.452 133 S N -0.342 115.180 115.700 -0.296 0.000 2.368 133 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 133 S C 2.093 176.443 174.600 -0.418 0.000 1.030 133 S CA 1.990 59.979 58.200 -0.353 0.000 0.999 133 S CB -0.425 62.677 63.200 -0.163 0.000 0.844 133 S HN 0.668 nan 8.310 nan 0.000 0.459 134 T N 1.863 116.255 114.554 -0.269 0.000 2.788 134 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 134 T C 1.887 176.440 174.700 -0.245 0.000 1.044 134 T CA 1.102 63.072 62.100 -0.217 0.000 1.139 134 T CB -0.329 68.455 68.868 -0.141 0.000 0.867 134 T HN 0.169 nan 8.240 nan 0.000 0.454 135 V N 1.435 121.197 119.914 -0.253 0.000 2.307 135 V HA -0.042 4.078 4.120 -0.000 0.000 0.245 135 V C 2.403 178.313 176.094 -0.306 0.000 1.045 135 V CA 1.298 63.459 62.300 -0.233 0.000 1.024 135 V CB -0.524 31.183 31.823 -0.194 0.000 0.651 135 V HN 0.466 nan 8.190 nan 0.000 0.449 136 L N 0.661 121.632 121.223 -0.420 0.000 2.353 136 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 136 L C 2.106 178.604 176.870 -0.621 0.000 1.133 136 L CA 1.872 56.402 54.840 -0.518 0.000 0.798 136 L CB -0.804 40.842 42.059 -0.688 0.000 0.922 136 L HN 0.599 nan 8.230 nan 0.000 0.445 137 T N -5.808 108.383 114.554 -0.605 0.000 3.085 137 T HA 0.044 4.394 4.350 -0.000 0.000 0.264 137 T C 1.666 176.157 174.700 -0.349 0.000 1.019 137 T CA 0.369 62.165 62.100 -0.506 0.000 0.910 137 T CB 0.213 68.940 68.868 -0.235 0.000 1.059 137 T HN 0.273 nan 8.240 nan 0.000 0.542 138 S N 1.332 116.851 115.700 -0.301 0.000 2.442 138 S HA -0.008 4.462 4.470 -0.000 0.000 0.236 138 S C 1.564 176.058 174.600 -0.178 0.000 1.007 138 S CA 0.441 58.530 58.200 -0.185 0.000 0.965 138 S CB -0.483 62.621 63.200 -0.160 0.000 0.773 138 S HN 0.232 nan 8.310 nan 0.000 0.504 139 K N 0.557 120.758 120.400 -0.331 0.000 2.630 139 K HA 0.339 4.658 4.320 -0.000 0.000 0.204 139 K C 0.307 176.813 176.600 -0.157 0.000 1.024 139 K CA 0.268 56.382 56.287 -0.288 0.000 1.157 139 K CB -0.544 31.605 32.500 -0.586 0.000 0.899 139 K HN 0.721 nan 8.250 nan 0.000 0.501 140 Y N -1.015 119.263 120.300 -0.037 0.000 2.697 140 Y HA 0.178 4.728 4.550 -0.000 0.000 0.268 140 Y C 0.643 176.539 175.900 -0.006 0.000 1.092 140 Y CA -0.790 57.305 58.100 -0.007 0.000 1.304 140 Y CB 0.511 38.960 38.460 -0.018 0.000 1.446 140 Y HN -0.125 nan 8.280 nan 0.000 0.491 141 R N 0.000 120.590 120.500 0.149 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.143 56.100 0.072 0.000 0.921 141 R CB 0.000 30.331 30.300 0.051 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535