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 1ty0_1_B DATA FIRST_RESID 1 DATA SEQUENCE KSDSENIKDV KLQLNYAYEI IPVDYTNCNI DYLTTHDFYI DISSYKKKNF DATA SEQUENCE SVDSEVESYI TTKFTKNQKV NIFGLPYIFT RYDVYYIYGG VTPSVNSNXX DATA SEQUENCE XXKIVGNLLI DGVQQKTLIN PIKIDKPIFT IQEFDFKIRQ YLMQTYKIYD DATA SEQUENCE PNSPYIKGQL EIAINGNKHE SFNLYDATSS STRSDIFKKY KDNKTINMKD DATA SEQUENCE FSHFDIYLWT K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 S N 0.838 116.545 115.700 0.011 0.000 2.509 2 S HA 0.652 5.122 4.470 0.001 0.000 0.297 2 S C -1.022 173.584 174.600 0.011 0.000 1.118 2 S CA -0.616 57.592 58.200 0.013 0.000 1.074 2 S CB 1.488 64.697 63.200 0.016 0.000 1.038 2 S HN 0.548 nan 8.310 nan 0.000 0.498 3 D N 0.673 121.079 120.400 0.011 0.000 2.350 3 D HA 0.302 4.943 4.640 0.001 0.000 0.245 3 D C -0.443 175.862 176.300 0.010 0.000 1.036 3 D CA -0.356 53.649 54.000 0.008 0.000 0.848 3 D CB 1.565 42.369 40.800 0.006 0.000 1.307 3 D HN 0.508 nan 8.370 nan 0.000 0.469 4 S N 1.737 117.442 115.700 0.008 0.000 3.486 4 S HA -0.210 4.260 4.470 0.001 0.000 0.371 4 S C 1.144 175.753 174.600 0.015 0.000 1.001 4 S CA 1.014 59.219 58.200 0.009 0.000 1.164 4 S CB -0.964 62.239 63.200 0.005 0.000 0.911 4 S HN 0.634 nan 8.310 nan 0.000 0.472 5 E N 1.035 121.245 120.200 0.017 0.000 2.051 5 E HA -0.228 4.123 4.350 0.001 0.000 0.192 5 E C 2.035 178.650 176.600 0.026 0.000 0.991 5 E CA 1.356 57.769 56.400 0.022 0.000 0.799 5 E CB -0.175 29.538 29.700 0.021 0.000 0.748 5 E HN 0.659 nan 8.360 nan 0.000 0.449 6 N N 1.146 119.860 118.700 0.023 0.000 2.002 6 N HA -0.242 4.498 4.740 0.001 0.000 0.199 6 N C 1.806 177.337 175.510 0.036 0.000 1.060 6 N CA 1.569 54.635 53.050 0.027 0.000 0.867 6 N CB -0.368 38.131 38.487 0.021 0.000 1.069 6 N HN 0.092 nan 8.380 nan 0.000 0.430 7 I N 0.808 121.398 120.570 0.034 0.000 2.236 7 I HA -0.266 3.904 4.170 0.001 0.000 0.249 7 I C 1.807 177.966 176.117 0.070 0.000 1.102 7 I CA 1.654 62.984 61.300 0.050 0.000 1.365 7 I CB -0.339 37.676 38.000 0.025 0.000 1.051 7 I HN 0.248 nan 8.210 nan 0.000 0.420 8 K N 0.014 120.445 120.400 0.051 0.000 2.097 8 K HA -0.147 4.173 4.320 0.001 0.000 0.205 8 K C 1.771 178.394 176.600 0.038 0.000 1.050 8 K CA 1.581 57.898 56.287 0.050 0.000 0.938 8 K CB -0.318 32.204 32.500 0.037 0.000 0.718 8 K HN 0.407 nan 8.250 nan 0.000 0.442 9 D N 0.592 121.014 120.400 0.037 0.000 2.144 9 D HA -0.105 4.535 4.640 0.001 0.000 0.200 9 D C 2.009 178.322 176.300 0.023 0.000 0.978 9 D CA 0.861 54.880 54.000 0.032 0.000 0.833 9 D CB -0.088 40.737 40.800 0.041 0.000 0.961 9 D HN -0.059 nan 8.370 nan 0.000 0.470 10 V N 1.357 121.296 119.914 0.042 0.000 2.307 10 V HA -0.224 3.896 4.120 0.001 0.000 0.245 10 V C 2.345 178.451 176.094 0.019 0.000 1.045 10 V CA 1.530 63.858 62.300 0.046 0.000 1.024 10 V CB -0.309 31.571 31.823 0.095 0.000 0.651 10 V HN 0.145 nan 8.190 nan 0.000 0.449 11 K N -0.198 120.248 120.400 0.077 0.000 2.097 11 K HA -0.124 4.196 4.320 0.001 0.000 0.206 11 K C 2.101 178.647 176.600 -0.090 0.000 1.049 11 K CA 1.321 57.660 56.287 0.086 0.000 0.933 11 K CB -0.317 32.320 32.500 0.229 0.000 0.717 11 K HN 0.349 nan 8.250 nan 0.000 0.442 12 L N 1.021 122.159 121.223 -0.143 0.000 2.046 12 L HA -0.238 4.103 4.340 0.001 0.000 0.208 12 L C 2.594 179.108 176.870 -0.593 0.000 1.077 12 L CA 1.065 55.648 54.840 -0.428 0.000 0.747 12 L CB -0.431 41.442 42.059 -0.310 0.000 0.896 12 L HN 0.221 nan 8.230 nan 0.000 0.432 13 Q N -0.040 119.643 119.800 -0.195 0.000 2.084 13 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 13 Q C 2.337 178.287 176.000 -0.084 0.000 0.978 13 Q CA 1.538 57.335 55.803 -0.009 0.000 0.844 13 Q CB -0.475 28.271 28.738 0.014 0.000 0.898 13 Q HN 0.522 nan 8.270 nan 0.000 0.426 14 L N 0.601 121.690 121.223 -0.224 0.000 2.056 14 L HA -0.168 4.172 4.340 0.001 0.000 0.207 14 L C 2.190 178.942 176.870 -0.196 0.000 1.078 14 L CA 0.927 55.561 54.840 -0.343 0.000 0.749 14 L CB -0.425 41.042 42.059 -0.986 0.000 0.901 14 L HN 0.205 nan 8.230 nan 0.000 0.433 15 N N -0.671 117.914 118.700 -0.191 0.000 2.120 15 N HA -0.218 4.522 4.740 0.001 0.000 0.188 15 N C 1.799 177.388 175.510 0.131 0.000 1.024 15 N CA 1.524 54.609 53.050 0.059 0.000 0.852 15 N CB -0.138 38.328 38.487 -0.035 0.000 1.003 15 N HN 0.201 nan 8.380 nan 0.000 0.424 16 Y N 0.690 121.041 120.300 0.086 0.000 2.114 16 Y HA 0.020 4.571 4.550 0.001 0.000 0.284 16 Y C 2.458 178.405 175.900 0.077 0.000 1.143 16 Y CA 0.864 59.009 58.100 0.075 0.000 1.135 16 Y CB -1.216 37.262 38.460 0.029 0.000 0.980 16 Y HN 0.055 nan 8.280 nan 0.000 0.499 17 A N -0.639 122.286 122.820 0.176 0.000 1.892 17 A HA -0.244 4.077 4.320 0.001 0.000 0.218 17 A C 1.857 179.536 177.584 0.158 0.000 1.188 17 A CA 1.970 54.002 52.037 -0.008 0.000 0.631 17 A CB -1.346 17.462 19.000 -0.320 0.000 0.822 17 A HN 0.538 nan 8.150 nan 0.000 0.447 18 Y N -0.847 119.674 120.300 0.368 0.000 2.511 18 Y HA 0.185 4.736 4.550 0.001 0.000 0.279 18 Y C 0.982 177.126 175.900 0.407 0.000 1.157 18 Y CA 0.663 59.042 58.100 0.465 0.000 1.300 18 Y CB 0.157 38.862 38.460 0.408 0.000 1.052 18 Y HN 0.336 nan 8.280 nan 0.000 0.529 19 E N 1.842 122.292 120.200 0.418 0.000 1.852 19 E HA 0.313 4.663 4.350 0.001 0.000 0.276 19 E C -0.831 175.945 176.600 0.294 0.000 1.163 19 E CA 0.078 56.669 56.400 0.318 0.000 1.117 19 E CB -0.705 29.147 29.700 0.253 0.000 1.124 19 E HN 0.380 nan 8.360 nan 0.000 0.458 20 I N 2.034 122.811 120.570 0.344 0.000 3.004 20 I HA 0.379 4.550 4.170 0.001 0.000 0.305 20 I C -1.122 175.090 176.117 0.158 0.000 1.312 20 I CA -1.176 60.262 61.300 0.229 0.000 0.992 20 I CB 1.535 39.659 38.000 0.207 0.000 1.282 20 I HN 0.162 nan 8.210 nan 0.000 0.449 21 I N 6.975 127.565 120.570 0.034 0.000 2.371 21 I HA 0.316 4.487 4.170 0.001 0.000 0.290 21 I C -2.022 173.915 176.117 -0.300 0.000 1.028 21 I CA -1.559 59.690 61.300 -0.085 0.000 1.345 21 I CB 1.227 39.176 38.000 -0.086 0.000 1.407 21 I HN 0.364 nan 8.210 nan 0.000 0.501 22 P HA 0.122 nan 4.420 nan 0.000 0.276 22 P C -0.662 176.148 177.300 -0.818 0.000 1.244 22 P CA -0.343 62.239 63.100 -0.864 0.000 0.801 22 P CB 1.288 32.120 31.700 -1.446 0.000 1.006 23 V N 2.712 122.139 119.914 -0.811 0.000 2.387 23 V HA 0.099 4.220 4.120 0.001 0.000 0.260 23 V C 0.398 176.019 176.094 -0.789 0.000 1.054 23 V CA 0.624 62.475 62.300 -0.748 0.000 0.967 23 V CB -0.294 31.174 31.823 -0.593 0.000 1.036 23 V HN 0.570 nan 8.190 nan 0.000 0.481 24 D N 4.991 124.817 120.400 -0.957 0.000 2.469 24 D HA 0.421 5.062 4.640 0.001 0.000 0.251 24 D C -1.362 174.311 176.300 -1.046 0.000 1.173 24 D CA -0.264 53.242 54.000 -0.824 0.000 0.882 24 D CB 0.856 41.239 40.800 -0.695 0.000 1.129 24 D HN 0.371 nan 8.370 nan 0.000 0.549 25 Y N 0.568 120.662 120.300 -0.344 0.000 2.504 25 Y HA 0.435 4.986 4.550 0.001 0.000 0.344 25 Y C 0.457 176.229 175.900 -0.213 0.000 1.023 25 Y CA -0.884 56.939 58.100 -0.461 0.000 1.020 25 Y CB 2.305 40.429 38.460 -0.561 0.000 1.282 25 Y HN 0.177 nan 8.280 nan 0.000 0.454 26 T N -1.039 113.540 114.554 0.041 0.000 2.885 26 T HA 0.438 4.788 4.350 0.001 0.000 0.285 26 T C -0.229 174.622 174.700 0.252 0.000 1.019 26 T CA -0.954 61.232 62.100 0.143 0.000 1.010 26 T CB 1.475 70.418 68.868 0.124 0.000 1.022 26 T HN 0.689 nan 8.240 nan 0.000 0.466 27 N N 0.278 119.080 118.700 0.170 0.000 2.708 27 N HA -0.152 4.589 4.740 0.001 0.000 0.255 27 N C -0.855 174.760 175.510 0.174 0.000 1.046 27 N CA 0.331 53.473 53.050 0.154 0.000 0.715 27 N CB -1.832 36.737 38.487 0.137 0.000 0.895 27 N HN 0.872 nan 8.380 nan 0.000 0.545 28 C N 1.065 120.457 119.300 0.154 0.000 2.376 28 C HA 0.483 4.944 4.460 0.001 0.000 0.335 28 C C 0.863 175.912 174.990 0.099 0.000 1.229 28 C CA -1.269 57.833 59.018 0.140 0.000 1.867 28 C CB 1.146 28.955 27.740 0.116 0.000 2.319 28 C HN 0.596 nan 8.230 nan 0.000 0.515 29 N N 1.738 120.494 118.700 0.094 0.000 2.488 29 N HA 0.271 5.011 4.740 0.001 0.000 0.274 29 N C -0.815 174.759 175.510 0.106 0.000 1.111 29 N CA -0.189 52.918 53.050 0.094 0.000 0.974 29 N CB 0.546 39.083 38.487 0.083 0.000 1.089 29 N HN 0.627 nan 8.380 nan 0.000 0.465 30 I N 3.643 124.287 120.570 0.123 0.000 2.406 30 I HA -0.032 4.139 4.170 0.001 0.000 0.293 30 I C 0.806 177.024 176.117 0.169 0.000 1.101 30 I CA -0.320 61.073 61.300 0.156 0.000 1.334 30 I CB 0.576 38.689 38.000 0.188 0.000 1.421 30 I HN 0.491 nan 8.210 nan 0.000 0.513 31 D N 4.749 125.265 120.400 0.193 0.000 2.162 31 D HA -0.067 4.573 4.640 0.001 0.000 0.203 31 D C -0.344 176.139 176.300 0.304 0.000 0.967 31 D CA 1.581 55.703 54.000 0.202 0.000 0.840 31 D CB 0.247 41.149 40.800 0.171 0.000 0.972 31 D HN 0.409 nan 8.370 nan 0.000 0.482 32 Y N -0.813 119.591 120.300 0.175 0.000 2.592 32 Y HA 0.429 4.979 4.550 0.001 0.000 0.334 32 Y C -1.820 174.215 175.900 0.225 0.000 1.136 32 Y CA -1.041 57.162 58.100 0.172 0.000 1.042 32 Y CB 1.163 39.697 38.460 0.125 0.000 1.325 32 Y HN -0.308 nan 8.280 nan 0.000 0.457 33 L N 4.635 125.567 121.223 -0.485 0.000 2.409 33 L HA 0.683 5.023 4.340 0.001 0.000 0.272 33 L C -0.296 176.299 176.870 -0.459 0.000 0.980 33 L CA -0.697 53.934 54.840 -0.349 0.000 0.826 33 L CB 2.336 44.224 42.059 -0.284 0.000 1.268 33 L HN 0.823 nan 8.230 nan 0.000 0.407 34 T N -3.454 110.998 114.554 -0.170 0.000 2.870 34 T HA 0.243 4.594 4.350 0.001 0.000 0.277 34 T C 1.241 175.869 174.700 -0.119 0.000 1.000 34 T CA 0.133 62.201 62.100 -0.053 0.000 0.982 34 T CB 1.389 70.376 68.868 0.199 0.000 1.249 34 T HN 0.675 nan 8.240 nan 0.000 0.589 35 T N -1.324 113.200 114.554 -0.049 0.000 2.803 35 T HA -0.169 4.182 4.350 0.001 0.000 0.269 35 T C 1.023 175.473 174.700 -0.418 0.000 1.052 35 T CA 1.674 63.670 62.100 -0.174 0.000 1.136 35 T CB -0.637 68.224 68.868 -0.011 0.000 0.864 35 T HN 0.837 nan 8.240 nan 0.000 0.467 36 H N 0.031 119.030 119.070 -0.117 0.000 3.052 36 H HA 0.496 5.052 4.556 0.001 0.000 0.257 36 H C -0.981 174.290 175.328 -0.094 0.000 1.193 36 H CA -0.828 55.158 56.048 -0.103 0.000 1.072 36 H CB 0.584 30.318 29.762 -0.047 0.000 1.685 36 H HN 0.424 nan 8.280 nan 0.000 0.630 37 D N -0.416 119.935 120.400 -0.081 0.000 2.819 37 D HA 0.330 4.971 4.640 0.001 0.000 0.232 37 D C -1.029 175.051 176.300 -0.367 0.000 1.160 37 D CA -0.489 53.402 54.000 -0.181 0.000 0.858 37 D CB 1.960 42.631 40.800 -0.214 0.000 1.610 37 D HN -0.054 nan 8.370 nan 0.000 0.481 38 F N 1.440 121.190 119.950 -0.333 0.000 2.436 38 F HA 0.438 4.966 4.527 0.001 0.000 0.340 38 F C -0.506 175.033 175.800 -0.434 0.000 1.113 38 F CA -0.609 57.227 58.000 -0.272 0.000 1.022 38 F CB 0.954 39.816 39.000 -0.229 0.000 1.128 38 F HN 0.252 nan 8.300 nan 0.000 0.466 39 Y N 4.552 124.987 120.300 0.226 0.000 2.388 39 Y HA 0.453 5.004 4.550 0.001 0.000 0.328 39 Y C -0.453 175.530 175.900 0.139 0.000 0.963 39 Y CA -0.953 57.245 58.100 0.163 0.000 1.240 39 Y CB 0.643 39.209 38.460 0.176 0.000 1.118 39 Y HN 0.223 nan 8.280 nan 0.000 0.484 40 I N 2.634 123.310 120.570 0.176 0.000 2.412 40 I HA 0.187 4.358 4.170 0.001 0.000 0.296 40 I C -0.185 175.992 176.117 0.100 0.000 0.987 40 I CA -0.977 60.393 61.300 0.116 0.000 1.180 40 I CB 1.647 39.669 38.000 0.035 0.000 1.340 40 I HN 0.512 nan 8.210 nan 0.000 0.455 41 D N 5.950 126.406 120.400 0.093 0.000 2.277 41 D HA 0.389 5.030 4.640 0.001 0.000 0.249 41 D C 0.607 176.941 176.300 0.057 0.000 1.134 41 D CA -0.149 53.897 54.000 0.076 0.000 0.863 41 D CB 0.824 41.667 40.800 0.072 0.000 1.143 41 D HN 0.523 nan 8.370 nan 0.000 0.458 42 I N 0.178 120.768 120.570 0.033 0.000 3.966 42 I HA 0.224 4.395 4.170 0.001 0.000 0.324 42 I C 0.926 177.053 176.117 0.018 0.000 1.517 42 I CA -0.513 60.772 61.300 -0.027 0.000 1.117 42 I CB 0.509 38.264 38.000 -0.409 0.000 1.190 42 I HN 0.046 nan 8.210 nan 0.000 0.466 43 S N 1.943 117.677 115.700 0.056 0.000 2.387 43 S HA -0.218 4.253 4.470 0.001 0.000 0.230 43 S C 2.210 176.822 174.600 0.019 0.000 1.035 43 S CA 2.213 60.449 58.200 0.060 0.000 1.014 43 S CB -0.333 62.898 63.200 0.051 0.000 0.836 43 S HN 0.831 nan 8.310 nan 0.000 0.466 44 S N 0.277 115.963 115.700 -0.023 0.000 2.419 44 S HA -0.107 4.364 4.470 0.001 0.000 0.233 44 S C 1.574 176.082 174.600 -0.153 0.000 1.016 44 S CA 0.888 59.021 58.200 -0.112 0.000 0.974 44 S CB -0.586 62.496 63.200 -0.197 0.000 0.786 44 S HN 0.557 nan 8.310 nan 0.000 0.492 45 Y N 1.786 122.053 120.300 -0.055 0.000 2.262 45 Y HA 0.284 4.835 4.550 0.001 0.000 0.295 45 Y C 2.388 178.260 175.900 -0.047 0.000 1.121 45 Y CA 0.744 58.826 58.100 -0.030 0.000 1.144 45 Y CB 0.001 38.431 38.460 -0.051 0.000 1.043 45 Y HN 0.111 nan 8.280 nan 0.000 0.528 46 K N 0.505 120.934 120.400 0.050 0.000 2.486 46 K HA 0.058 4.378 4.320 0.001 0.000 0.194 46 K C 1.139 177.752 176.600 0.021 0.000 1.033 46 K CA 0.961 57.229 56.287 -0.032 0.000 1.004 46 K CB -0.639 31.749 32.500 -0.186 0.000 0.798 46 K HN 0.238 nan 8.250 nan 0.000 0.495 47 K N 0.126 120.542 120.400 0.027 0.000 3.069 47 K HA -0.211 4.109 4.320 0.001 0.000 0.267 47 K C 0.152 176.774 176.600 0.037 0.000 1.082 47 K CA 2.052 58.352 56.287 0.021 0.000 0.782 47 K CB -2.854 29.657 32.500 0.018 0.000 1.230 47 K HN 0.745 nan 8.250 nan 0.000 0.488 48 K N -0.093 120.344 120.400 0.061 0.000 2.660 48 K HA 0.635 4.956 4.320 0.001 0.000 0.285 48 K C -0.749 175.915 176.600 0.108 0.000 0.997 48 K CA -0.276 56.059 56.287 0.079 0.000 0.861 48 K CB 0.401 32.964 32.500 0.104 0.000 1.469 48 K HN 0.529 nan 8.250 nan 0.000 0.395 49 N N 0.844 119.583 118.700 0.065 0.000 2.411 49 N HA 0.367 5.108 4.740 0.001 0.000 0.265 49 N C -1.025 174.527 175.510 0.070 0.000 1.266 49 N CA 0.695 53.772 53.050 0.045 0.000 0.889 49 N CB -0.191 38.291 38.487 -0.009 0.000 1.069 49 N HN 0.512 nan 8.380 nan 0.000 0.476 50 F N 0.330 120.239 119.950 -0.068 0.000 2.650 50 F HA 0.309 4.837 4.527 0.001 0.000 0.310 50 F C -0.471 175.266 175.800 -0.104 0.000 1.112 50 F CA -0.647 57.286 58.000 -0.111 0.000 0.986 50 F CB 1.269 40.183 39.000 -0.142 0.000 1.285 50 F HN 0.403 nan 8.300 nan 0.000 0.440 51 S N 2.354 118.106 115.700 0.088 0.000 2.697 51 S HA 0.944 5.415 4.470 0.001 0.000 0.289 51 S C -1.853 172.806 174.600 0.099 0.000 1.149 51 S CA -0.837 57.418 58.200 0.091 0.000 0.850 51 S CB 2.004 65.230 63.200 0.044 0.000 1.151 51 S HN 0.474 nan 8.310 nan 0.000 0.491 52 V N 1.631 121.592 119.914 0.078 0.000 2.531 52 V HA 0.529 4.650 4.120 0.001 0.000 0.301 52 V C -1.302 174.782 176.094 -0.016 0.000 1.034 52 V CA -0.507 61.820 62.300 0.045 0.000 0.865 52 V CB 1.598 33.459 31.823 0.063 0.000 0.995 52 V HN 1.031 nan 8.190 nan 0.000 0.424 53 D N 3.226 123.559 120.400 -0.111 0.000 2.427 53 D HA 0.322 4.963 4.640 0.001 0.000 0.226 53 D C -0.300 175.983 176.300 -0.028 0.000 1.076 53 D CA 0.051 53.971 54.000 -0.132 0.000 0.849 53 D CB 1.693 42.483 40.800 -0.016 0.000 1.052 53 D HN 0.469 nan 8.370 nan 0.000 0.515 54 S N 3.498 119.196 115.700 -0.003 0.000 2.422 54 S HA 0.263 4.734 4.470 0.001 0.000 0.308 54 S C -0.306 174.433 174.600 0.232 0.000 1.097 54 S CA -0.784 57.492 58.200 0.127 0.000 1.099 54 S CB 0.623 63.858 63.200 0.059 0.000 0.976 54 S HN 0.535 nan 8.310 nan 0.000 0.471 55 E N 3.959 124.350 120.200 0.318 0.000 2.249 55 E HA 0.578 4.929 4.350 0.001 0.000 0.280 55 E C -0.433 176.387 176.600 0.368 0.000 1.016 55 E CA -0.747 55.858 56.400 0.342 0.000 0.830 55 E CB 1.132 31.097 29.700 0.442 0.000 1.081 55 E HN 0.586 nan 8.360 nan 0.000 0.395 56 V N 0.257 120.326 119.914 0.257 0.000 3.167 56 V HA 0.520 4.641 4.120 0.001 0.000 0.310 56 V C -0.172 176.021 176.094 0.165 0.000 1.207 56 V CA -1.100 61.327 62.300 0.212 0.000 1.059 56 V CB 1.464 33.434 31.823 0.245 0.000 1.079 56 V HN 0.730 nan 8.190 nan 0.000 0.446 57 E N 0.534 120.810 120.200 0.127 0.000 2.376 57 E HA 0.401 4.751 4.350 0.001 0.000 0.254 57 E C 0.005 176.609 176.600 0.005 0.000 1.213 57 E CA -0.308 56.165 56.400 0.122 0.000 0.945 57 E CB 0.654 30.409 29.700 0.091 0.000 1.057 57 E HN 0.787 nan 8.360 nan 0.000 0.479 58 S N 0.662 116.333 115.700 -0.049 0.000 2.563 58 S HA -0.061 4.410 4.470 0.001 0.000 0.284 58 S C -0.605 173.853 174.600 -0.238 0.000 1.331 58 S CA 0.133 58.087 58.200 -0.410 0.000 1.047 58 S CB -0.076 62.940 63.200 -0.306 0.000 0.859 58 S HN 0.530 nan 8.310 nan 0.000 0.514 59 Y N -0.693 119.510 120.300 -0.161 0.000 3.305 59 Y HA -0.185 4.366 4.550 0.001 0.000 0.212 59 Y C 0.670 176.558 175.900 -0.020 0.000 1.248 59 Y CA -0.140 57.912 58.100 -0.080 0.000 1.359 59 Y CB -2.143 36.294 38.460 -0.038 0.000 1.407 59 Y HN 0.502 nan 8.280 nan 0.000 0.572 60 I N -1.351 119.246 120.570 0.045 0.000 3.443 60 I HA -0.069 4.101 4.170 0.001 0.000 0.277 60 I C 2.271 178.499 176.117 0.185 0.000 1.169 60 I CA 1.597 62.995 61.300 0.163 0.000 1.419 60 I CB -1.109 37.004 38.000 0.187 0.000 1.331 60 I HN 0.431 nan 8.210 nan 0.000 0.458 61 T N -0.903 113.563 114.554 -0.146 0.000 2.962 61 T HA -0.121 4.230 4.350 0.001 0.000 0.270 61 T C 1.674 176.373 174.700 -0.003 0.000 1.088 61 T CA 1.691 63.578 62.100 -0.355 0.000 1.127 61 T CB -1.075 67.394 68.868 -0.665 0.000 0.883 61 T HN 0.387 nan 8.240 nan 0.000 0.493 62 T N -0.299 114.272 114.554 0.028 0.000 3.098 62 T HA 0.114 4.465 4.350 0.001 0.000 0.266 62 T C 1.544 176.291 174.700 0.077 0.000 1.145 62 T CA 0.474 62.612 62.100 0.063 0.000 1.092 62 T CB -0.397 68.538 68.868 0.112 0.000 0.908 62 T HN 0.458 nan 8.240 nan 0.000 0.526 63 K N -0.163 120.310 120.400 0.123 0.000 2.404 63 K HA 0.322 4.643 4.320 0.001 0.000 0.194 63 K C -0.547 175.885 176.600 -0.280 0.000 1.023 63 K CA 0.018 56.267 56.287 -0.064 0.000 1.094 63 K CB 0.224 32.666 32.500 -0.096 0.000 0.841 63 K HN 0.349 nan 8.250 nan 0.000 0.523 64 F N -1.115 118.888 119.950 0.089 0.000 2.654 64 F HA 0.390 4.917 4.527 0.001 0.000 0.334 64 F C 0.347 176.186 175.800 0.064 0.000 1.078 64 F CA -0.973 57.100 58.000 0.122 0.000 0.986 64 F CB 1.948 41.116 39.000 0.280 0.000 1.362 64 F HN -0.398 nan 8.300 nan 0.000 0.498 65 T N 0.093 114.817 114.554 0.283 0.000 2.903 65 T HA 0.339 4.690 4.350 0.001 0.000 0.299 65 T C -1.138 173.654 174.700 0.153 0.000 1.093 65 T CA -0.842 61.350 62.100 0.154 0.000 1.002 65 T CB 1.384 70.310 68.868 0.097 0.000 1.127 65 T HN 0.589 nan 8.240 nan 0.000 0.488 66 K N 2.628 123.087 120.400 0.099 0.000 2.524 66 K HA 0.084 4.405 4.320 0.001 0.000 0.279 66 K C 0.544 177.211 176.600 0.112 0.000 0.993 66 K CA 0.664 57.013 56.287 0.104 0.000 1.030 66 K CB 0.061 32.611 32.500 0.084 0.000 0.891 66 K HN 0.682 nan 8.250 nan 0.000 0.488 67 N N 0.972 119.745 118.700 0.122 0.000 2.909 67 N HA -0.238 4.503 4.740 0.001 0.000 0.242 67 N C -0.638 174.938 175.510 0.110 0.000 0.975 67 N CA 1.020 54.134 53.050 0.106 0.000 0.921 67 N CB -1.093 37.445 38.487 0.086 0.000 1.112 67 N HN 0.807 nan 8.380 nan 0.000 0.581 68 Q N 1.098 120.981 119.800 0.139 0.000 2.354 68 Q HA 0.183 4.524 4.340 0.001 0.000 0.244 68 Q C -0.406 175.682 176.000 0.147 0.000 0.969 68 Q CA -0.024 55.870 55.803 0.151 0.000 0.885 68 Q CB 0.694 29.563 28.738 0.218 0.000 1.241 68 Q HN -0.098 nan 8.270 nan 0.000 0.461 69 K N 2.503 122.980 120.400 0.130 0.000 2.183 69 K HA 0.372 4.692 4.320 0.001 0.000 0.274 69 K C -0.527 176.149 176.600 0.126 0.000 1.009 69 K CA -0.375 55.981 56.287 0.114 0.000 0.888 69 K CB 1.398 33.956 32.500 0.096 0.000 1.078 69 K HN 0.552 nan 8.250 nan 0.000 0.459 70 V N -0.620 119.350 119.914 0.094 0.000 3.102 70 V HA 0.593 4.713 4.120 0.001 0.000 0.312 70 V C -0.601 175.519 176.094 0.044 0.000 1.135 70 V CA -1.168 61.170 62.300 0.064 0.000 1.022 70 V CB 2.252 34.045 31.823 -0.050 0.000 1.056 70 V HN 0.541 nan 8.190 nan 0.000 0.436 71 N N 1.195 119.914 118.700 0.032 0.000 2.417 71 N HA 0.735 5.475 4.740 0.001 0.000 0.300 71 N C -1.028 174.474 175.510 -0.013 0.000 1.102 71 N CA -0.340 52.731 53.050 0.036 0.000 0.886 71 N CB 2.047 40.570 38.487 0.061 0.000 1.203 71 N HN 0.781 nan 8.380 nan 0.000 0.496 72 I N 0.997 121.562 120.570 -0.008 0.000 2.465 72 I HA 0.411 4.582 4.170 0.001 0.000 0.291 72 I C -1.141 174.954 176.117 -0.037 0.000 1.014 72 I CA -0.738 60.532 61.300 -0.050 0.000 1.093 72 I CB 1.615 39.584 38.000 -0.051 0.000 1.267 72 I HN 0.330 nan 8.210 nan 0.000 0.431 73 F N 5.107 124.949 119.950 -0.180 0.000 3.090 73 F HA 0.688 5.215 4.527 0.001 0.000 0.381 73 F C -0.229 175.404 175.800 -0.278 0.000 1.231 73 F CA -0.315 57.545 58.000 -0.234 0.000 1.177 73 F CB 1.263 40.153 39.000 -0.183 0.000 1.598 73 F HN 0.404 nan 8.300 nan 0.000 0.589 74 G N 4.587 113.134 108.800 -0.422 0.000 2.619 74 G HA2 0.608 4.569 3.960 0.001 0.000 0.296 74 G HA3 0.608 4.569 3.960 0.001 0.000 0.296 74 G C -1.863 172.728 174.900 -0.515 0.000 1.334 74 G CA -0.908 43.980 45.100 -0.354 0.000 0.934 74 G HN 0.447 nan 8.290 nan 0.000 0.476 75 L N 2.462 123.379 121.223 -0.509 0.000 2.264 75 L HA 0.379 4.719 4.340 0.001 0.000 0.289 75 L C -1.931 174.796 176.870 -0.238 0.000 1.044 75 L CA -1.907 52.596 54.840 -0.561 0.000 0.807 75 L CB 1.877 43.306 42.059 -1.050 0.000 1.192 75 L HN 0.295 nan 8.230 nan 0.000 0.425 76 P HA -0.019 nan 4.420 nan 0.000 0.271 76 P C -0.654 176.609 177.300 -0.062 0.000 1.216 76 P CA 0.050 63.051 63.100 -0.165 0.000 0.771 76 P CB 0.528 32.138 31.700 -0.151 0.000 0.864 77 Y N 2.672 122.902 120.300 -0.117 0.000 2.444 77 Y HA 0.619 5.170 4.550 0.001 0.000 0.249 77 Y C 0.426 176.148 175.900 -0.296 0.000 1.134 77 Y CA -0.697 57.320 58.100 -0.137 0.000 1.261 77 Y CB 0.380 38.789 38.460 -0.084 0.000 1.143 77 Y HN 0.170 nan 8.280 nan 0.000 0.523 78 I N -0.130 120.030 120.570 -0.682 0.000 2.908 78 I HA 0.444 4.615 4.170 0.001 0.000 0.300 78 I C -2.199 173.574 176.117 -0.573 0.000 1.385 78 I CA -1.134 59.854 61.300 -0.520 0.000 1.004 78 I CB 1.993 39.824 38.000 -0.282 0.000 1.309 78 I HN -0.138 nan 8.210 nan 0.000 0.449 79 F N 3.777 123.741 119.950 0.023 0.000 2.520 79 F HA 0.717 5.245 4.527 0.001 0.000 0.322 79 F C 0.407 176.240 175.800 0.054 0.000 1.103 79 F CA -0.467 57.576 58.000 0.072 0.000 0.926 79 F CB 2.193 41.228 39.000 0.059 0.000 1.154 79 F HN 0.447 nan 8.300 nan 0.000 0.453 80 T N -1.501 113.224 114.554 0.285 0.000 2.831 80 T HA 0.410 4.760 4.350 0.001 0.000 0.287 80 T C 0.748 175.470 174.700 0.036 0.000 1.070 80 T CA -1.005 61.185 62.100 0.150 0.000 1.010 80 T CB 1.724 70.736 68.868 0.240 0.000 1.264 80 T HN 0.713 nan 8.240 nan 0.000 0.532 81 R N -0.732 119.662 120.500 -0.177 0.000 2.316 81 R HA 0.103 4.444 4.340 0.001 0.000 0.202 81 R C -0.391 175.679 176.300 -0.384 0.000 1.029 81 R CA 0.262 56.173 56.100 -0.314 0.000 1.018 81 R CB -0.729 29.306 30.300 -0.442 0.000 0.888 81 R HN 0.560 nan 8.270 nan 0.000 0.471 82 Y N 1.355 121.640 120.300 -0.025 0.000 2.316 82 Y HA 0.157 4.708 4.550 0.001 0.000 0.324 82 Y C 0.385 176.116 175.900 -0.280 0.000 1.267 82 Y CA -1.278 56.756 58.100 -0.110 0.000 1.311 82 Y CB 0.669 39.101 38.460 -0.046 0.000 1.267 82 Y HN -0.070 nan 8.280 nan 0.000 0.516 83 D N 2.183 122.381 120.400 -0.335 0.000 2.713 83 D HA 0.266 4.906 4.640 0.001 0.000 0.229 83 D C -1.077 174.383 176.300 -1.400 0.000 1.136 83 D CA 0.366 53.694 54.000 -1.120 0.000 1.010 83 D CB -0.090 40.064 40.800 -1.077 0.000 1.084 83 D HN 0.134 nan 8.370 nan 0.000 0.495 84 V N 1.632 121.050 119.914 -0.826 0.000 2.851 84 V HA 0.212 4.333 4.120 0.001 0.000 0.307 84 V C -0.850 174.963 176.094 -0.469 0.000 1.129 84 V CA -0.987 60.968 62.300 -0.577 0.000 0.932 84 V CB 1.885 33.395 31.823 -0.522 0.000 1.024 84 V HN 0.090 nan 8.190 nan 0.000 0.426 85 Y N 3.084 123.285 120.300 -0.166 0.000 2.323 85 Y HA 0.619 5.169 4.550 0.001 0.000 0.331 85 Y C -0.413 175.200 175.900 -0.477 0.000 1.092 85 Y CA -0.816 57.197 58.100 -0.146 0.000 1.150 85 Y CB 1.219 39.685 38.460 0.011 0.000 1.200 85 Y HN 0.528 nan 8.280 nan 0.000 0.472 86 Y N 4.684 124.968 120.300 -0.028 0.000 2.334 86 Y HA 0.563 5.113 4.550 0.001 0.000 0.336 86 Y C 0.173 175.797 175.900 -0.460 0.000 0.960 86 Y CA -0.977 56.943 58.100 -0.301 0.000 1.164 86 Y CB 0.871 38.979 38.460 -0.587 0.000 1.155 86 Y HN 0.435 nan 8.280 nan 0.000 0.478 87 I N -1.252 119.296 120.570 -0.037 0.000 3.264 87 I HA 0.647 4.818 4.170 0.001 0.000 0.315 87 I C -1.935 174.289 176.117 0.179 0.000 1.154 87 I CA -1.472 59.856 61.300 0.046 0.000 0.962 87 I CB 2.689 40.669 38.000 -0.033 0.000 1.265 87 I HN 0.160 nan 8.210 nan 0.000 0.463 88 Y N 1.632 122.131 120.300 0.331 0.000 2.335 88 Y HA 0.695 5.246 4.550 0.001 0.000 0.338 88 Y C 0.978 176.981 175.900 0.172 0.000 0.977 88 Y CA 0.023 58.272 58.100 0.248 0.000 1.114 88 Y CB 1.206 39.806 38.460 0.233 0.000 1.182 88 Y HN 1.075 nan 8.280 nan 0.000 0.463 89 G N 2.085 111.072 108.800 0.312 0.000 2.582 89 G HA2 0.024 3.984 3.960 0.001 0.000 0.288 89 G HA3 0.024 3.984 3.960 0.001 0.000 0.288 89 G C 0.959 175.872 174.900 0.022 0.000 1.247 89 G CA 0.485 45.689 45.100 0.172 0.000 0.972 89 G HN 1.905 nan 8.290 nan 0.000 0.557 90 G N -2.997 105.799 108.800 -0.007 0.000 2.153 90 G HA2 0.102 4.063 3.960 0.001 0.000 0.252 90 G HA3 0.102 4.063 3.960 0.001 0.000 0.252 90 G C 0.286 175.119 174.900 -0.111 0.000 0.994 90 G CA 1.043 46.114 45.100 -0.050 0.000 0.698 90 G HN 1.879 nan 8.290 nan 0.000 0.521 91 V N 1.581 121.366 119.914 -0.215 0.000 2.384 91 V HA 0.789 4.910 4.120 0.001 0.000 0.287 91 V C 0.519 176.507 176.094 -0.176 0.000 1.020 91 V CA 0.194 62.261 62.300 -0.388 0.000 0.850 91 V CB 1.559 32.739 31.823 -1.072 0.000 0.987 91 V HN 0.785 nan 8.190 nan 0.000 0.436 92 T N 3.499 118.027 114.554 -0.043 0.000 2.906 92 T HA 0.653 5.003 4.350 0.001 0.000 0.295 92 T C -3.074 171.747 174.700 0.202 0.000 1.061 92 T CA -2.381 59.801 62.100 0.137 0.000 1.000 92 T CB 2.467 71.392 68.868 0.095 0.000 1.103 92 T HN 0.428 nan 8.240 nan 0.000 0.486 93 P HA 0.201 nan 4.420 nan 0.000 0.271 93 P C -0.086 177.294 177.300 0.132 0.000 1.216 93 P CA -0.275 62.967 63.100 0.236 0.000 0.776 93 P CB 0.611 32.396 31.700 0.143 0.000 0.881 94 S N 2.076 117.847 115.700 0.119 0.000 2.474 94 S HA 0.338 4.809 4.470 0.001 0.000 0.276 94 S C 0.297 174.942 174.600 0.075 0.000 1.227 94 S CA -0.632 57.622 58.200 0.091 0.000 1.050 94 S CB 0.029 63.284 63.200 0.091 0.000 0.939 94 S HN 0.239 nan 8.310 nan 0.000 0.490 95 V N 3.430 123.382 119.914 0.063 0.000 2.973 95 V HA 0.256 4.376 4.120 0.001 0.000 0.314 95 V C 1.441 177.562 176.094 0.045 0.000 1.066 95 V CA -1.070 61.260 62.300 0.050 0.000 1.021 95 V CB 1.077 32.926 31.823 0.043 0.000 1.076 95 V HN 0.911 nan 8.190 nan 0.000 0.462 96 N N 1.123 119.846 118.700 0.037 0.000 2.094 96 N HA -0.153 4.587 4.740 0.001 0.000 0.191 96 N C 1.719 177.249 175.510 0.034 0.000 1.023 96 N CA 1.757 54.827 53.050 0.033 0.000 0.857 96 N CB -0.146 38.357 38.487 0.027 0.000 1.013 96 N HN 0.638 nan 8.380 nan 0.000 0.426 97 S N 0.762 116.482 115.700 0.034 0.000 2.459 97 S HA -0.087 4.384 4.470 0.001 0.000 0.204 97 S C 0.901 175.524 174.600 0.038 0.000 1.102 97 S CA 0.140 58.360 58.200 0.034 0.000 1.258 97 S CB -0.493 62.727 63.200 0.035 0.000 1.033 97 S HN 0.407 nan 8.310 nan 0.000 0.398 104 I N 3.049 123.666 120.570 0.078 0.000 2.291 104 I HA 0.243 4.413 4.170 0.001 0.000 0.290 104 I C 0.316 176.610 176.117 0.295 0.000 1.050 104 I CA -0.751 60.645 61.300 0.160 0.000 1.245 104 I CB 0.837 38.823 38.000 -0.023 0.000 1.405 104 I HN 0.345 nan 8.210 nan 0.000 0.478 105 V N 3.295 123.430 119.914 0.368 0.000 2.823 105 V HA 1.121 5.242 4.120 0.001 0.000 0.312 105 V C -0.073 175.820 176.094 -0.335 0.000 1.072 105 V CA -0.420 61.929 62.300 0.081 0.000 0.937 105 V CB 1.770 33.608 31.823 0.024 0.000 1.013 105 V HN 0.805 nan 8.190 nan 0.000 0.430 106 G N 1.867 110.145 108.800 -0.870 0.000 2.548 106 G HA2 0.554 4.514 3.960 0.001 0.000 0.301 106 G HA3 0.554 4.514 3.960 0.001 0.000 0.301 106 G C -1.930 172.527 174.900 -0.739 0.000 1.349 106 G CA -0.917 43.281 45.100 -1.504 0.000 0.792 106 G HN 0.816 nan 8.290 nan 0.000 0.481 107 N N -0.979 117.438 118.700 -0.471 0.000 2.381 107 N HA 0.676 5.417 4.740 0.001 0.000 0.294 107 N C -1.671 173.797 175.510 -0.071 0.000 1.216 107 N CA -0.509 52.429 53.050 -0.187 0.000 0.803 107 N CB 2.698 41.083 38.487 -0.170 0.000 1.372 107 N HN 0.520 nan 8.380 nan 0.000 0.500 108 L N 1.074 122.254 121.223 -0.071 0.000 2.409 108 L HA 0.576 4.917 4.340 0.001 0.000 0.272 108 L C -1.915 174.837 176.870 -0.195 0.000 0.980 108 L CA -0.509 54.267 54.840 -0.107 0.000 0.826 108 L CB 1.208 43.263 42.059 -0.006 0.000 1.268 108 L HN 0.364 nan 8.230 nan 0.000 0.407 109 L N 6.094 127.131 121.223 -0.311 0.000 2.365 109 L HA 0.625 4.965 4.340 0.001 0.000 0.273 109 L C -0.664 176.008 176.870 -0.330 0.000 1.000 109 L CA -0.192 54.487 54.840 -0.268 0.000 0.819 109 L CB 1.982 43.895 42.059 -0.244 0.000 1.284 109 L HN 0.469 nan 8.230 nan 0.000 0.418 110 I N 2.479 122.906 120.570 -0.239 0.000 2.447 110 I HA 0.307 4.477 4.170 0.001 0.000 0.287 110 I C -0.570 175.479 176.117 -0.114 0.000 1.023 110 I CA -0.599 60.558 61.300 -0.238 0.000 1.083 110 I CB 1.694 39.598 38.000 -0.160 0.000 1.245 110 I HN 0.612 nan 8.210 nan 0.000 0.434 111 D N 5.447 125.766 120.400 -0.134 0.000 2.708 111 D HA -0.202 4.439 4.640 0.001 0.000 0.236 111 D C 1.168 177.561 176.300 0.154 0.000 1.146 111 D CA 1.627 55.707 54.000 0.134 0.000 0.662 111 D CB -0.748 40.143 40.800 0.152 0.000 1.059 111 D HN 1.172 nan 8.370 nan 0.000 0.428 112 G N -2.229 106.649 108.800 0.129 0.000 2.234 112 G HA2 -0.342 3.618 3.960 0.001 0.000 0.260 112 G HA3 -0.342 3.618 3.960 0.001 0.000 0.260 112 G C 0.402 175.351 174.900 0.082 0.000 0.987 112 G CA 0.298 45.497 45.100 0.165 0.000 0.625 112 G HN 0.613 nan 8.290 nan 0.000 0.532 113 V N 1.619 121.553 119.914 0.033 0.000 2.350 113 V HA 0.468 4.589 4.120 0.001 0.000 0.276 113 V C 0.683 176.764 176.094 -0.022 0.000 1.028 113 V CA -0.324 61.985 62.300 0.015 0.000 0.860 113 V CB 1.616 33.452 31.823 0.021 0.000 0.990 113 V HN 0.472 nan 8.190 nan 0.000 0.453 114 Q N 3.809 123.596 119.800 -0.021 0.000 2.262 114 Q HA 0.075 4.416 4.340 0.001 0.000 0.272 114 Q C 0.769 176.749 176.000 -0.033 0.000 1.076 114 Q CA 0.103 55.877 55.803 -0.048 0.000 0.905 114 Q CB 0.694 29.407 28.738 -0.041 0.000 1.182 114 Q HN 0.674 nan 8.270 nan 0.000 0.390 115 Q N 2.893 122.667 119.800 -0.043 0.000 2.226 115 Q HA 0.115 4.456 4.340 0.001 0.000 0.199 115 Q C -0.250 175.760 176.000 0.017 0.000 0.945 115 Q CA 1.158 56.958 55.803 -0.004 0.000 0.861 115 Q CB 0.540 29.279 28.738 0.002 0.000 0.953 115 Q HN 0.488 nan 8.270 nan 0.000 0.490 116 K N 0.821 121.225 120.400 0.008 0.000 2.378 116 K HA 0.496 4.817 4.320 0.001 0.000 0.252 116 K C -1.014 175.572 176.600 -0.024 0.000 0.931 116 K CA -0.216 56.084 56.287 0.021 0.000 0.794 116 K CB 2.181 34.731 32.500 0.083 0.000 1.181 116 K HN -0.183 nan 8.250 nan 0.000 0.425 117 T N 2.739 117.273 114.554 -0.033 0.000 2.824 117 T HA 0.328 4.679 4.350 0.001 0.000 0.282 117 T C 0.039 174.693 174.700 -0.075 0.000 0.993 117 T CA -0.778 61.283 62.100 -0.065 0.000 0.967 117 T CB 0.486 69.321 68.868 -0.055 0.000 0.960 117 T HN 0.626 nan 8.240 nan 0.000 0.441 118 L N 2.946 124.098 121.223 -0.119 0.000 3.713 118 L HA -0.180 4.161 4.340 0.001 0.000 0.499 118 L C 0.263 177.084 176.870 -0.082 0.000 1.281 118 L CA 0.190 54.960 54.840 -0.118 0.000 0.796 118 L CB -1.713 40.293 42.059 -0.088 0.000 1.535 118 L HN 0.673 nan 8.230 nan 0.000 0.851 119 I N -3.033 117.486 120.570 -0.084 0.000 2.676 119 I HA 0.469 4.639 4.170 0.001 0.000 0.309 119 I C 0.614 176.729 176.117 -0.005 0.000 0.990 119 I CA -0.516 60.762 61.300 -0.037 0.000 1.168 119 I CB 1.675 39.665 38.000 -0.017 0.000 1.343 119 I HN 0.271 nan 8.210 nan 0.000 0.482 120 N N 4.273 122.960 118.700 -0.022 0.000 2.918 120 N HA 0.332 5.073 4.740 0.001 0.000 0.270 120 N C -1.771 173.667 175.510 -0.121 0.000 1.536 120 N CA -1.501 51.542 53.050 -0.011 0.000 0.877 120 N CB 0.742 39.219 38.487 -0.017 0.000 1.190 120 N HN 0.598 nan 8.380 nan 0.000 0.492 121 P HA -0.018 nan 4.420 nan 0.000 0.230 121 P C 0.247 177.296 177.300 -0.419 0.000 1.158 121 P CA 0.679 63.453 63.100 -0.543 0.000 0.769 121 P CB 0.262 31.168 31.700 -1.324 0.000 0.807 122 I N -5.500 114.873 120.570 -0.330 0.000 3.174 122 I HA 0.860 5.031 4.170 0.001 0.000 0.313 122 I C -0.851 175.121 176.117 -0.242 0.000 1.155 122 I CA -1.565 59.548 61.300 -0.312 0.000 0.977 122 I CB 2.108 39.836 38.000 -0.452 0.000 1.248 122 I HN -0.413 nan 8.210 nan 0.000 0.453 123 K N 3.298 123.557 120.400 -0.236 0.000 2.482 123 K HA 0.867 5.188 4.320 0.001 0.000 0.251 123 K C -1.512 174.935 176.600 -0.255 0.000 0.936 123 K CA -0.396 55.769 56.287 -0.204 0.000 0.791 123 K CB 1.647 34.066 32.500 -0.135 0.000 1.213 123 K HN 0.707 nan 8.250 nan 0.000 0.428 124 I N 2.885 123.284 120.570 -0.285 0.000 2.512 124 I HA 0.255 4.426 4.170 0.001 0.000 0.287 124 I C 0.007 176.003 176.117 -0.201 0.000 1.069 124 I CA -0.811 60.285 61.300 -0.340 0.000 1.056 124 I CB 2.528 40.135 38.000 -0.656 0.000 1.229 124 I HN 0.978 nan 8.210 nan 0.000 0.429 125 D N 4.699 125.028 120.400 -0.119 0.000 2.349 125 D HA 0.027 4.668 4.640 0.001 0.000 0.214 125 D C 0.206 176.506 176.300 0.001 0.000 1.063 125 D CA -0.096 53.875 54.000 -0.048 0.000 0.847 125 D CB 0.438 41.220 40.800 -0.030 0.000 0.933 125 D HN 0.358 nan 8.370 nan 0.000 0.513 126 K N 1.959 122.369 120.400 0.017 0.000 2.270 126 K HA 0.162 4.482 4.320 0.001 0.000 0.276 126 K C -1.549 175.139 176.600 0.145 0.000 1.023 126 K CA -1.390 54.948 56.287 0.085 0.000 0.955 126 K CB 1.400 33.970 32.500 0.117 0.000 0.975 126 K HN -0.079 nan 8.250 nan 0.000 0.471 127 P HA -0.023 nan 4.420 nan 0.000 0.233 127 P C -0.179 177.183 177.300 0.104 0.000 1.167 127 P CA 0.999 64.164 63.100 0.108 0.000 0.770 127 P CB 0.411 32.151 31.700 0.066 0.000 0.837 128 I N 0.155 120.789 120.570 0.106 0.000 2.607 128 I HA 0.373 4.544 4.170 0.001 0.000 0.290 128 I C -0.730 175.438 176.117 0.084 0.000 1.129 128 I CA -1.235 60.065 61.300 0.000 0.000 1.042 128 I CB 1.994 39.991 38.000 -0.005 0.000 1.242 128 I HN -0.215 nan 8.210 nan 0.000 0.421 129 F N 2.096 122.036 119.950 -0.017 0.000 2.645 129 F HA 0.752 5.280 4.527 0.001 0.000 0.310 129 F C -0.156 175.626 175.800 -0.030 0.000 1.102 129 F CA -0.977 56.996 58.000 -0.046 0.000 0.952 129 F CB 0.964 39.902 39.000 -0.102 0.000 1.326 129 F HN 0.396 nan 8.300 nan 0.000 0.456 130 T N -0.752 113.903 114.554 0.169 0.000 2.904 130 T HA 0.417 4.767 4.350 0.001 0.000 0.290 130 T C 1.031 175.844 174.700 0.190 0.000 1.018 130 T CA -0.614 61.544 62.100 0.096 0.000 1.075 130 T CB 1.187 70.087 68.868 0.053 0.000 0.986 130 T HN 0.718 nan 8.240 nan 0.000 0.523 131 I N 0.790 121.432 120.570 0.121 0.000 2.454 131 I HA -0.172 3.998 4.170 0.001 0.000 0.254 131 I C 2.939 179.106 176.117 0.083 0.000 1.156 131 I CA 1.178 62.564 61.300 0.143 0.000 1.433 131 I CB -0.409 37.614 38.000 0.039 0.000 1.082 131 I HN 0.839 nan 8.210 nan 0.000 0.432 132 Q N 1.361 121.125 119.800 -0.061 0.000 2.061 132 Q HA -0.300 4.041 4.340 0.001 0.000 0.204 132 Q C 2.133 178.013 176.000 -0.200 0.000 0.984 132 Q CA 2.131 57.661 55.803 -0.455 0.000 0.846 132 Q CB -0.076 28.224 28.738 -0.731 0.000 0.902 132 Q HN 0.522 nan 8.270 nan 0.000 0.421 133 E N -0.690 119.435 120.200 -0.125 0.000 2.051 133 E HA -0.210 4.141 4.350 0.001 0.000 0.192 133 E C 1.758 178.200 176.600 -0.263 0.000 0.991 133 E CA 1.144 57.299 56.400 -0.409 0.000 0.799 133 E CB -0.272 28.952 29.700 -0.794 0.000 0.748 133 E HN 0.458 nan 8.360 nan 0.000 0.449 134 F N 1.820 121.622 119.950 -0.248 0.000 2.102 134 F HA -0.208 4.320 4.527 0.001 0.000 0.298 134 F C 2.050 177.747 175.800 -0.172 0.000 1.105 134 F CA 2.150 59.998 58.000 -0.253 0.000 1.239 134 F CB -0.364 38.588 39.000 -0.081 0.000 0.991 134 F HN 0.079 nan 8.300 nan 0.000 0.474 135 D N -0.297 120.142 120.400 0.065 0.000 2.104 135 D HA -0.278 4.362 4.640 0.001 0.000 0.194 135 D C 2.172 178.436 176.300 -0.060 0.000 0.994 135 D CA 1.633 55.640 54.000 0.012 0.000 0.830 135 D CB -0.645 40.246 40.800 0.152 0.000 0.959 135 D HN 0.321 nan 8.370 nan 0.000 0.452 136 F N 1.409 121.315 119.950 -0.073 0.000 2.095 136 F HA -0.135 4.392 4.527 0.001 0.000 0.298 136 F C 2.109 177.858 175.800 -0.085 0.000 1.104 136 F CA 1.664 59.676 58.000 0.020 0.000 1.232 136 F CB -0.193 38.883 39.000 0.128 0.000 0.987 136 F HN -0.114 nan 8.300 nan 0.000 0.475 137 K N -0.182 120.012 120.400 -0.343 0.000 2.097 137 K HA -0.141 4.180 4.320 0.001 0.000 0.206 137 K C 1.931 178.228 176.600 -0.504 0.000 1.049 137 K CA 1.657 57.653 56.287 -0.486 0.000 0.933 137 K CB -0.326 31.934 32.500 -0.399 0.000 0.717 137 K HN 0.254 nan 8.250 nan 0.000 0.442 138 I N 1.209 121.435 120.570 -0.573 0.000 2.252 138 I HA -0.213 3.958 4.170 0.001 0.000 0.245 138 I C 2.171 178.096 176.117 -0.321 0.000 1.102 138 I CA 1.377 62.378 61.300 -0.499 0.000 1.385 138 I CB -0.258 37.352 38.000 -0.650 0.000 1.064 138 I HN 0.044 nan 8.210 nan 0.000 0.414 139 R N -0.280 119.994 120.500 -0.377 0.000 2.096 139 R HA -0.155 4.186 4.340 0.001 0.000 0.235 139 R C 2.226 178.309 176.300 -0.362 0.000 1.127 139 R CA 0.932 56.800 56.100 -0.385 0.000 0.968 139 R CB -0.363 29.652 30.300 -0.474 0.000 0.861 139 R HN 0.396 nan 8.270 nan 0.000 0.440 140 Q N -0.104 119.439 119.800 -0.428 0.000 2.124 140 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 140 Q C 1.890 177.753 176.000 -0.229 0.000 0.977 140 Q CA 1.448 57.040 55.803 -0.352 0.000 0.850 140 Q CB -0.328 28.093 28.738 -0.527 0.000 0.901 140 Q HN 0.425 nan 8.270 nan 0.000 0.429 141 Y N 1.009 121.117 120.300 -0.319 0.000 2.128 141 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 141 Y C 1.946 177.734 175.900 -0.187 0.000 1.154 141 Y CA 1.431 59.387 58.100 -0.240 0.000 1.149 141 Y CB -0.512 37.792 38.460 -0.260 0.000 0.976 141 Y HN 0.016 nan 8.280 nan 0.000 0.505 142 L N -0.602 120.309 121.223 -0.520 0.000 2.093 142 L HA -0.209 4.132 4.340 0.001 0.000 0.208 142 L C 2.525 179.160 176.870 -0.392 0.000 1.085 142 L CA 1.467 55.991 54.840 -0.527 0.000 0.755 142 L CB -0.476 41.327 42.059 -0.427 0.000 0.904 142 L HN 0.311 nan 8.230 nan 0.000 0.435 143 M N -0.938 118.452 119.600 -0.351 0.000 2.132 143 M HA -0.210 4.271 4.480 0.001 0.000 0.263 143 M C 2.320 178.513 176.300 -0.179 0.000 1.065 143 M CA 1.765 56.919 55.300 -0.244 0.000 1.122 143 M CB -0.268 32.245 32.600 -0.145 0.000 1.365 143 M HN 0.202 nan 8.290 nan 0.000 0.411 144 Q N -0.794 118.887 119.800 -0.199 0.000 2.079 144 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 144 Q C 1.934 177.795 176.000 -0.231 0.000 0.974 144 Q CA 1.891 57.595 55.803 -0.166 0.000 0.840 144 Q CB -0.125 28.533 28.738 -0.133 0.000 0.898 144 Q HN 0.499 nan 8.270 nan 0.000 0.430 145 T N -0.905 113.418 114.554 -0.384 0.000 2.939 145 T HA -0.029 4.322 4.350 0.001 0.000 0.254 145 T C 0.741 175.031 174.700 -0.684 0.000 1.041 145 T CA 0.926 62.683 62.100 -0.572 0.000 1.142 145 T CB -0.017 68.343 68.868 -0.846 0.000 0.874 145 T HN 0.262 nan 8.240 nan 0.000 0.452 146 Y N 0.520 120.635 120.300 -0.308 0.000 2.500 146 Y HA 0.411 4.962 4.550 0.001 0.000 0.246 146 Y C 1.404 177.271 175.900 -0.056 0.000 1.146 146 Y CA -0.299 57.674 58.100 -0.212 0.000 1.230 146 Y CB -0.045 38.119 38.460 -0.493 0.000 1.214 146 Y HN 0.063 nan 8.280 nan 0.000 0.526 147 K N 1.476 121.874 120.400 -0.004 0.000 3.148 147 K HA -0.239 4.081 4.320 0.001 0.000 0.267 147 K C 0.766 177.419 176.600 0.088 0.000 0.996 147 K CA 1.294 57.599 56.287 0.029 0.000 0.737 147 K CB -3.099 29.442 32.500 0.069 0.000 1.308 147 K HN 0.811 nan 8.250 nan 0.000 0.470 148 I N -4.146 116.389 120.570 -0.057 0.000 2.530 148 I HA -0.107 4.063 4.170 0.001 0.000 0.257 148 I C 1.685 177.825 176.117 0.039 0.000 1.179 148 I CA 1.309 62.588 61.300 -0.036 0.000 1.440 148 I CB -0.097 37.670 38.000 -0.389 0.000 1.087 148 I HN 0.427 nan 8.210 nan 0.000 0.440 149 Y N 0.866 121.221 120.300 0.091 0.000 2.507 149 Y HA 0.350 4.900 4.550 0.001 0.000 0.254 149 Y C 0.552 176.486 175.900 0.058 0.000 1.171 149 Y CA -1.454 56.688 58.100 0.071 0.000 1.238 149 Y CB -0.542 37.916 38.460 -0.004 0.000 1.148 149 Y HN 0.200 nan 8.280 nan 0.000 0.525 150 D N 2.806 123.322 120.400 0.193 0.000 2.264 150 D HA 0.063 4.703 4.640 0.001 0.000 0.250 150 D C -1.664 174.703 176.300 0.111 0.000 1.113 150 D CA -1.711 52.360 54.000 0.118 0.000 0.871 150 D CB 2.187 43.041 40.800 0.089 0.000 1.167 150 D HN 0.027 nan 8.370 nan 0.000 0.447 151 P HA -0.127 nan 4.420 nan 0.000 0.221 151 P C 0.426 177.753 177.300 0.044 0.000 1.145 151 P CA 0.826 63.962 63.100 0.060 0.000 0.795 151 P CB 0.442 32.165 31.700 0.039 0.000 0.775 152 N N -0.229 118.495 118.700 0.040 0.000 2.270 152 N HA 0.020 4.761 4.740 0.001 0.000 0.198 152 N C 0.638 176.152 175.510 0.006 0.000 1.117 152 N CA 0.224 53.286 53.050 0.020 0.000 0.845 152 N CB 0.122 38.621 38.487 0.021 0.000 0.980 152 N HN 0.277 nan 8.380 nan 0.000 0.486 153 S N 0.504 116.216 115.700 0.020 0.000 2.654 153 S HA 0.440 4.911 4.470 0.001 0.000 0.283 153 S C -1.687 172.833 174.600 -0.134 0.000 1.180 153 S CA -1.056 57.129 58.200 -0.025 0.000 1.021 153 S CB 2.566 65.837 63.200 0.117 0.000 1.018 153 S HN -0.073 nan 8.310 nan 0.000 0.532 154 P HA 0.094 nan 4.420 nan 0.000 0.245 154 P C -0.573 176.487 177.300 -0.401 0.000 1.206 154 P CA 0.212 63.075 63.100 -0.395 0.000 0.781 154 P CB -0.180 31.253 31.700 -0.445 0.000 0.994 155 Y N 1.926 122.256 120.300 0.049 0.000 2.537 155 Y HA 0.126 4.677 4.550 0.001 0.000 0.339 155 Y C 1.962 177.852 175.900 -0.016 0.000 1.066 155 Y CA -0.208 57.920 58.100 0.046 0.000 1.357 155 Y CB -0.189 38.329 38.460 0.096 0.000 1.175 155 Y HN -0.045 nan 8.280 nan 0.000 0.525 156 I N -1.480 119.028 120.570 -0.104 0.000 4.439 156 I HA 0.425 4.595 4.170 0.001 0.000 0.331 156 I C -0.315 175.309 176.117 -0.822 0.000 1.345 156 I CA -0.283 60.777 61.300 -0.400 0.000 1.193 156 I CB 0.523 38.430 38.000 -0.154 0.000 1.221 156 I HN 0.233 nan 8.210 nan 0.000 0.429 157 K N 1.171 121.243 120.400 -0.547 0.000 2.532 157 K HA 0.806 5.127 4.320 0.001 0.000 0.265 157 K C -0.839 175.974 176.600 0.355 0.000 0.948 157 K CA -0.761 55.420 56.287 -0.177 0.000 0.842 157 K CB 2.674 35.257 32.500 0.138 0.000 1.392 157 K HN 0.205 nan 8.250 nan 0.000 0.436 158 G N 0.970 110.156 108.800 0.643 0.000 2.616 158 G HA2 0.374 4.335 3.960 0.001 0.000 0.294 158 G HA3 0.374 4.335 3.960 0.001 0.000 0.294 158 G C -1.913 173.310 174.900 0.537 0.000 1.489 158 G CA -0.493 44.966 45.100 0.598 0.000 0.836 158 G HN 0.198 nan 8.290 nan 0.000 0.527 159 Q N -0.260 119.801 119.800 0.435 0.000 2.359 159 Q HA 0.518 4.859 4.340 0.001 0.000 0.274 159 Q C -1.582 174.641 176.000 0.371 0.000 1.074 159 Q CA -0.912 55.130 55.803 0.399 0.000 0.810 159 Q CB 2.937 31.917 28.738 0.402 0.000 1.342 159 Q HN 0.596 nan 8.270 nan 0.000 0.427 160 L N 1.186 122.623 121.223 0.356 0.000 2.316 160 L HA 0.565 4.905 4.340 0.001 0.000 0.280 160 L C -0.583 176.531 176.870 0.407 0.000 1.006 160 L CA -0.089 54.976 54.840 0.374 0.000 0.836 160 L CB 1.120 43.395 42.059 0.360 0.000 1.221 160 L HN 0.691 nan 8.230 nan 0.000 0.418 161 E N 5.750 126.186 120.200 0.394 0.000 2.175 161 E HA 0.683 5.033 4.350 0.001 0.000 0.278 161 E C -1.011 175.762 176.600 0.289 0.000 0.969 161 E CA -0.379 56.188 56.400 0.277 0.000 0.796 161 E CB 1.521 31.409 29.700 0.312 0.000 1.104 161 E HN 0.695 nan 8.360 nan 0.000 0.395 162 I N 1.238 121.918 120.570 0.182 0.000 2.436 162 I HA 0.623 4.794 4.170 0.001 0.000 0.289 162 I C 0.175 176.252 176.117 -0.067 0.000 1.010 162 I CA -1.011 60.349 61.300 0.100 0.000 1.098 162 I CB 2.069 40.172 38.000 0.171 0.000 1.266 162 I HN 0.677 nan 8.210 nan 0.000 0.434 163 A N 7.816 130.428 122.820 -0.347 0.000 2.292 163 A HA 0.845 5.165 4.320 0.001 0.000 0.319 163 A C -0.593 176.757 177.584 -0.389 0.000 1.206 163 A CA -0.408 51.401 52.037 -0.380 0.000 0.835 163 A CB 0.593 19.142 19.000 -0.752 0.000 1.164 163 A HN 0.686 nan 8.150 nan 0.000 0.505 164 I N 2.416 122.871 120.570 -0.192 0.000 2.465 164 I HA 0.205 4.376 4.170 0.001 0.000 0.291 164 I C -0.521 175.543 176.117 -0.088 0.000 1.014 164 I CA -1.025 60.194 61.300 -0.136 0.000 1.093 164 I CB 1.864 39.830 38.000 -0.058 0.000 1.267 164 I HN 0.583 nan 8.210 nan 0.000 0.431 165 N N 4.250 122.911 118.700 -0.066 0.000 2.357 165 N HA 0.029 4.769 4.740 0.001 0.000 0.257 165 N C 1.078 176.571 175.510 -0.027 0.000 1.250 165 N CA 1.065 54.094 53.050 -0.035 0.000 0.862 165 N CB 0.663 39.142 38.487 -0.013 0.000 1.066 165 N HN 1.006 nan 8.380 nan 0.000 0.468 166 G N -0.674 108.110 108.800 -0.027 0.000 2.203 166 G HA2 -0.311 3.650 3.960 0.001 0.000 0.263 166 G HA3 -0.311 3.650 3.960 0.001 0.000 0.263 166 G C 0.295 175.182 174.900 -0.022 0.000 1.012 166 G CA 0.825 45.911 45.100 -0.022 0.000 0.749 166 G HN 1.101 nan 8.290 nan 0.000 0.512 167 N N -1.888 116.795 118.700 -0.028 0.000 2.732 167 N HA 1.026 5.766 4.740 0.001 0.000 0.259 167 N C -0.186 175.312 175.510 -0.020 0.000 1.402 167 N CA 0.566 53.605 53.050 -0.018 0.000 0.829 167 N CB 0.717 39.199 38.487 -0.010 0.000 1.495 167 N HN 1.356 nan 8.380 nan 0.000 0.511 168 K N 0.699 121.103 120.400 0.007 0.000 2.326 168 K HA 0.489 4.810 4.320 0.001 0.000 0.275 168 K C 0.365 177.034 176.600 0.116 0.000 1.018 168 K CA 0.188 56.503 56.287 0.047 0.000 0.962 168 K CB -1.067 31.476 32.500 0.072 0.000 0.953 168 K HN 1.052 nan 8.250 nan 0.000 0.475 169 H N -1.111 117.928 119.070 -0.052 0.000 2.660 169 H HA 0.522 5.079 4.556 0.001 0.000 0.374 169 H C -0.492 174.791 175.328 -0.076 0.000 1.291 169 H CA -0.748 55.258 56.048 -0.069 0.000 1.437 169 H CB 0.942 30.664 29.762 -0.067 0.000 1.509 169 H HN 0.681 nan 8.280 nan 0.000 0.614 170 E N 0.418 120.561 120.200 -0.095 0.000 2.317 170 E HA 0.336 4.687 4.350 0.001 0.000 0.270 170 E C -1.296 175.030 176.600 -0.458 0.000 0.885 170 E CA -1.021 55.188 56.400 -0.318 0.000 0.760 170 E CB 2.557 32.095 29.700 -0.270 0.000 1.227 170 E HN 0.505 nan 8.360 nan 0.000 0.434 171 S N 1.676 117.002 115.700 -0.624 0.000 2.521 171 S HA 0.669 5.140 4.470 0.001 0.000 0.295 171 S C -1.653 172.586 174.600 -0.602 0.000 1.098 171 S CA -0.591 57.351 58.200 -0.429 0.000 0.999 171 S CB 0.404 63.460 63.200 -0.239 0.000 1.034 171 S HN 0.349 nan 8.310 nan 0.000 0.483 172 F N 3.028 123.054 119.950 0.126 0.000 2.520 172 F HA 0.447 4.975 4.527 0.001 0.000 0.322 172 F C 0.419 176.315 175.800 0.160 0.000 1.103 172 F CA -1.100 56.983 58.000 0.138 0.000 0.926 172 F CB 1.212 40.312 39.000 0.168 0.000 1.154 172 F HN 0.471 nan 8.300 nan 0.000 0.453 173 N N 2.916 121.808 118.700 0.319 0.000 2.475 173 N HA 0.113 4.854 4.740 0.001 0.000 0.267 173 N C 0.441 176.126 175.510 0.291 0.000 1.169 173 N CA 0.296 53.516 53.050 0.283 0.000 0.947 173 N CB 0.755 39.377 38.487 0.224 0.000 1.061 173 N HN 0.745 nan 8.380 nan 0.000 0.466 174 L N 3.019 124.428 121.223 0.311 0.000 2.509 174 L HA 0.050 4.391 4.340 0.001 0.000 0.222 174 L C 0.063 176.963 176.870 0.050 0.000 1.123 174 L CA 0.479 55.425 54.840 0.178 0.000 0.856 174 L CB -0.096 42.033 42.059 0.117 0.000 0.985 174 L HN 0.576 nan 8.230 nan 0.000 0.456 175 Y N -0.288 120.159 120.300 0.245 0.000 2.685 175 Y HA 0.106 4.657 4.550 0.001 0.000 0.339 175 Y C 0.269 176.247 175.900 0.129 0.000 0.961 175 Y CA -1.607 56.616 58.100 0.205 0.000 1.330 175 Y CB -0.044 38.541 38.460 0.208 0.000 1.269 175 Y HN 0.114 nan 8.280 nan 0.000 0.566 176 D N 0.594 121.107 120.400 0.188 0.000 2.619 176 D HA 0.481 5.121 4.640 0.001 0.000 0.224 176 D C -0.025 176.327 176.300 0.088 0.000 1.133 176 D CA 0.098 54.183 54.000 0.142 0.000 1.017 176 D CB 0.290 41.175 40.800 0.142 0.000 1.077 176 D HN 0.259 nan 8.370 nan 0.000 0.503 177 A N 1.008 123.875 122.820 0.078 0.000 2.610 177 A HA 0.717 5.038 4.320 0.001 0.000 0.291 177 A C -0.197 177.412 177.584 0.041 0.000 1.086 177 A CA -0.682 51.376 52.037 0.035 0.000 0.677 177 A CB 1.454 20.454 19.000 -0.001 0.000 1.278 177 A HN 0.369 nan 8.150 nan 0.000 0.414 178 T N -2.046 112.521 114.554 0.022 0.000 2.927 178 T HA 0.563 4.913 4.350 0.001 0.000 0.286 178 T C 1.207 175.920 174.700 0.023 0.000 1.040 178 T CA 0.334 62.449 62.100 0.025 0.000 1.010 178 T CB 1.155 70.032 68.868 0.015 0.000 1.177 178 T HN 1.688 nan 8.240 nan 0.000 0.546 179 S N 0.057 115.773 115.700 0.026 0.000 2.507 179 S HA -0.041 4.430 4.470 0.001 0.000 0.235 179 S C 1.450 176.069 174.600 0.031 0.000 0.988 179 S CA 0.712 58.931 58.200 0.031 0.000 0.944 179 S CB -0.811 62.408 63.200 0.031 0.000 0.762 179 S HN 1.037 nan 8.310 nan 0.000 0.526 180 S N -0.074 115.638 115.700 0.019 0.000 2.664 180 S HA 0.410 4.880 4.470 0.001 0.000 0.245 180 S C -0.056 174.545 174.600 0.000 0.000 1.019 180 S CA -0.688 57.521 58.200 0.014 0.000 0.996 180 S CB 0.148 63.354 63.200 0.009 0.000 0.878 180 S HN 0.195 nan 8.310 nan 0.000 0.493 181 S N 3.650 119.347 115.700 -0.004 0.000 2.499 181 S HA 0.470 4.941 4.470 0.001 0.000 0.275 181 S C 0.715 175.286 174.600 -0.047 0.000 1.257 181 S CA -0.486 57.696 58.200 -0.030 0.000 1.050 181 S CB 0.969 64.148 63.200 -0.036 0.000 0.937 181 S HN 0.715 nan 8.310 nan 0.000 0.490 182 T N 1.358 115.870 114.554 -0.070 0.000 2.810 182 T HA 0.370 4.721 4.350 0.001 0.000 0.277 182 T C 1.270 175.849 174.700 -0.202 0.000 0.973 182 T CA -0.755 61.288 62.100 -0.094 0.000 0.949 182 T CB 0.598 69.426 68.868 -0.067 0.000 1.075 182 T HN 0.505 nan 8.240 nan 0.000 0.537 183 R N -0.134 120.206 120.500 -0.266 0.000 2.096 183 R HA -0.074 4.267 4.340 0.001 0.000 0.235 183 R C 2.876 178.856 176.300 -0.534 0.000 1.127 183 R CA 1.411 57.148 56.100 -0.604 0.000 0.968 183 R CB -0.715 29.293 30.300 -0.487 0.000 0.861 183 R HN 0.738 nan 8.270 nan 0.000 0.440 184 S N 0.802 116.400 115.700 -0.170 0.000 2.368 184 S HA -0.168 4.303 4.470 0.001 0.000 0.225 184 S C 1.355 175.925 174.600 -0.050 0.000 1.030 184 S CA 1.617 59.776 58.200 -0.069 0.000 0.999 184 S CB -0.190 62.962 63.200 -0.079 0.000 0.844 184 S HN 0.238 nan 8.310 nan 0.000 0.459 185 D N 1.139 121.472 120.400 -0.112 0.000 2.117 185 D HA -0.052 4.589 4.640 0.001 0.000 0.197 185 D C 1.889 178.124 176.300 -0.108 0.000 0.987 185 D CA 1.293 55.232 54.000 -0.102 0.000 0.829 185 D CB -0.363 40.387 40.800 -0.084 0.000 0.961 185 D HN 0.491 nan 8.370 nan 0.000 0.460 186 I N 0.003 120.468 120.570 -0.175 0.000 2.439 186 I HA -0.188 3.982 4.170 0.001 0.000 0.251 186 I C 1.566 177.703 176.117 0.033 0.000 1.139 186 I CA 0.568 61.793 61.300 -0.125 0.000 1.438 186 I CB -0.054 37.804 38.000 -0.237 0.000 1.085 186 I HN -0.122 nan 8.210 nan 0.000 0.427 187 F N 1.320 121.261 119.950 -0.015 0.000 2.789 187 F HA 0.079 4.607 4.527 0.001 0.000 0.300 187 F C 2.569 178.375 175.800 0.010 0.000 1.132 187 F CA 0.344 58.388 58.000 0.073 0.000 1.404 187 F CB -1.572 37.658 39.000 0.384 0.000 1.114 187 F HN -0.014 nan 8.300 nan 0.000 0.584 188 K N 1.755 122.134 120.400 -0.034 0.000 2.160 188 K HA -0.240 4.081 4.320 0.001 0.000 0.206 188 K C 1.903 178.327 176.600 -0.294 0.000 1.047 188 K CA 1.974 57.982 56.287 -0.465 0.000 0.930 188 K CB -1.326 30.947 32.500 -0.379 0.000 0.720 188 K HN 0.585 nan 8.250 nan 0.000 0.450 189 K N -0.986 119.281 120.400 -0.221 0.000 2.211 189 K HA -0.170 4.150 4.320 0.001 0.000 0.204 189 K C 1.540 178.091 176.600 -0.083 0.000 1.047 189 K CA 1.605 57.787 56.287 -0.175 0.000 0.935 189 K CB -0.445 31.926 32.500 -0.215 0.000 0.728 189 K HN 0.464 nan 8.250 nan 0.000 0.452 190 Y N 1.918 122.275 120.300 0.094 0.000 2.632 190 Y HA 0.085 4.635 4.550 0.001 0.000 0.301 190 Y C 1.415 177.381 175.900 0.111 0.000 1.172 190 Y CA 0.086 58.253 58.100 0.112 0.000 1.328 190 Y CB -0.152 38.397 38.460 0.149 0.000 1.016 190 Y HN 0.047 nan 8.280 nan 0.000 0.529 191 K N 0.308 120.796 120.400 0.147 0.000 2.442 191 K HA -0.143 4.177 4.320 0.001 0.000 0.198 191 K C 1.069 177.754 176.600 0.143 0.000 1.042 191 K CA 1.254 57.610 56.287 0.115 0.000 0.958 191 K CB -0.170 32.289 32.500 -0.069 0.000 0.766 191 K HN 0.446 nan 8.250 nan 0.000 0.474 192 D N 0.009 120.496 120.400 0.144 0.000 2.363 192 D HA -0.179 4.462 4.640 0.001 0.000 0.220 192 D C 0.294 176.699 176.300 0.176 0.000 0.994 192 D CA 0.221 54.311 54.000 0.149 0.000 0.890 192 D CB -0.565 40.319 40.800 0.141 0.000 0.906 192 D HN 0.122 nan 8.370 nan 0.000 0.530 193 N N 0.282 119.100 118.700 0.196 0.000 2.708 193 N HA -0.216 4.525 4.740 0.001 0.000 0.249 193 N C -0.907 174.698 175.510 0.158 0.000 1.097 193 N CA 0.255 53.415 53.050 0.183 0.000 0.710 193 N CB -0.638 37.982 38.487 0.221 0.000 1.032 193 N HN 0.376 nan 8.380 nan 0.000 0.551 194 K N 0.926 121.420 120.400 0.156 0.000 2.511 194 K HA 0.007 4.327 4.320 0.001 0.000 0.280 194 K C -0.009 176.639 176.600 0.080 0.000 1.008 194 K CA 0.794 57.159 56.287 0.129 0.000 1.050 194 K CB 0.538 33.135 32.500 0.162 0.000 0.889 194 K HN 0.095 nan 8.250 nan 0.000 0.484 195 T N 3.141 117.716 114.554 0.035 0.000 2.907 195 T HA 0.604 4.954 4.350 0.001 0.000 0.292 195 T C -0.243 174.365 174.700 -0.153 0.000 1.043 195 T CA -0.704 61.362 62.100 -0.056 0.000 1.003 195 T CB 1.247 70.105 68.868 -0.018 0.000 1.084 195 T HN 0.351 nan 8.240 nan 0.000 0.483 196 I N 1.942 122.278 120.570 -0.391 0.000 2.647 196 I HA 0.377 4.547 4.170 0.001 0.000 0.295 196 I C -0.740 175.031 176.117 -0.576 0.000 1.078 196 I CA -1.063 59.962 61.300 -0.458 0.000 1.048 196 I CB 2.401 40.085 38.000 -0.527 0.000 1.239 196 I HN 0.489 nan 8.210 nan 0.000 0.421 197 N N 3.792 122.326 118.700 -0.275 0.000 2.444 197 N HA 0.200 4.941 4.740 0.001 0.000 0.271 197 N C 0.722 176.195 175.510 -0.062 0.000 1.069 197 N CA -0.505 52.452 53.050 -0.154 0.000 0.965 197 N CB 1.149 39.603 38.487 -0.055 0.000 1.092 197 N HN 0.595 nan 8.380 nan 0.000 0.476 198 M N 3.616 123.249 119.600 0.054 0.000 2.144 198 M HA -0.197 4.284 4.480 0.001 0.000 0.260 198 M C 2.016 178.442 176.300 0.209 0.000 1.067 198 M CA 1.868 57.325 55.300 0.263 0.000 1.095 198 M CB -0.566 32.197 32.600 0.273 0.000 1.365 198 M HN 0.586 nan 8.290 nan 0.000 0.406 199 K N -0.543 119.930 120.400 0.122 0.000 2.280 199 K HA -0.103 4.217 4.320 0.001 0.000 0.202 199 K C 1.463 178.121 176.600 0.097 0.000 1.047 199 K CA 1.934 58.281 56.287 0.101 0.000 0.942 199 K CB -1.170 31.367 32.500 0.061 0.000 0.739 199 K HN 0.678 nan 8.250 nan 0.000 0.457 200 D N -1.527 118.927 120.400 0.090 0.000 2.367 200 D HA 0.121 4.762 4.640 0.001 0.000 0.207 200 D C -0.030 176.322 176.300 0.086 0.000 1.034 200 D CA -0.378 53.658 54.000 0.060 0.000 0.861 200 D CB -0.147 40.664 40.800 0.017 0.000 0.943 200 D HN 0.441 nan 8.370 nan 0.000 0.515 201 F N 1.452 121.417 119.950 0.026 0.000 2.538 201 F HA 0.067 4.594 4.527 0.001 0.000 0.371 201 F C 1.519 177.360 175.800 0.068 0.000 1.087 201 F CA 0.091 58.119 58.000 0.048 0.000 1.250 201 F CB 1.286 40.370 39.000 0.140 0.000 1.110 201 F HN -0.284 nan 8.300 nan 0.000 0.570 202 S N 4.254 119.561 115.700 -0.655 0.000 2.431 202 S HA 0.169 4.640 4.470 0.001 0.000 0.210 202 S C -0.196 174.183 174.600 -0.367 0.000 1.013 202 S CA 0.640 58.647 58.200 -0.321 0.000 0.920 202 S CB -0.199 62.916 63.200 -0.142 0.000 0.882 202 S HN 0.871 nan 8.310 nan 0.000 0.567 203 H N -1.085 117.503 119.070 -0.803 0.000 2.917 203 H HA 0.429 4.986 4.556 0.001 0.000 0.299 203 H C -1.409 173.792 175.328 -0.212 0.000 1.418 203 H CA -0.850 54.955 56.048 -0.405 0.000 1.138 203 H CB 0.166 29.786 29.762 -0.236 0.000 1.830 203 H HN 0.403 nan 8.280 nan 0.000 0.514 204 F N -0.248 119.795 119.950 0.156 0.000 2.611 204 F HA 0.750 5.277 4.527 0.001 0.000 0.324 204 F C -1.408 174.503 175.800 0.185 0.000 1.061 204 F CA -0.987 57.128 58.000 0.192 0.000 0.954 204 F CB 1.933 41.250 39.000 0.530 0.000 1.301 204 F HN 0.379 nan 8.300 nan 0.000 0.482 205 D N 2.147 122.812 120.400 0.443 0.000 2.863 205 D HA 0.442 5.083 4.640 0.001 0.000 0.245 205 D C -1.056 175.333 176.300 0.148 0.000 1.211 205 D CA -0.009 54.082 54.000 0.151 0.000 0.888 205 D CB 2.898 43.712 40.800 0.023 0.000 1.483 205 D HN 0.524 nan 8.370 nan 0.000 0.533 206 I N 2.463 123.038 120.570 0.007 0.000 2.354 206 I HA 0.282 4.453 4.170 0.001 0.000 0.292 206 I C -0.915 174.989 176.117 -0.355 0.000 0.989 206 I CA -0.703 60.578 61.300 -0.031 0.000 1.188 206 I CB 0.918 38.940 38.000 0.038 0.000 1.342 206 I HN 0.176 nan 8.210 nan 0.000 0.457 207 Y N 6.480 126.673 120.300 -0.179 0.000 2.341 207 Y HA 0.646 5.197 4.550 0.001 0.000 0.338 207 Y C -0.344 175.098 175.900 -0.763 0.000 0.965 207 Y CA -0.672 57.094 58.100 -0.557 0.000 1.108 207 Y CB 1.515 39.605 38.460 -0.618 0.000 1.180 207 Y HN 0.286 nan 8.280 nan 0.000 0.458 208 L N 3.133 123.901 121.223 -0.758 0.000 2.370 208 L HA 0.557 4.898 4.340 0.001 0.000 0.266 208 L C -1.076 175.443 176.870 -0.586 0.000 1.002 208 L CA -0.794 53.754 54.840 -0.487 0.000 0.818 208 L CB 2.309 44.123 42.059 -0.407 0.000 1.325 208 L HN 0.566 nan 8.230 nan 0.000 0.418 209 W N 0.298 121.672 121.300 0.124 0.000 3.032 209 W HA 0.329 4.990 4.660 0.001 0.000 0.335 209 W C 0.376 176.938 176.519 0.071 0.000 1.154 209 W CA -0.550 56.848 57.345 0.088 0.000 1.204 209 W CB 2.249 31.731 29.460 0.037 0.000 1.416 209 W HN 0.559 nan 8.180 nan 0.000 0.521 210 T N -1.921 112.788 114.554 0.257 0.000 3.044 210 T HA 0.279 4.630 4.350 0.001 0.000 0.260 210 T C 0.147 174.887 174.700 0.067 0.000 1.019 210 T CA 0.106 62.256 62.100 0.084 0.000 0.921 210 T CB 0.584 69.448 68.868 -0.006 0.000 1.053 210 T HN 0.268 nan 8.240 nan 0.000 0.533 211 K N 0.000 120.474 120.400 0.123 0.000 2.780 211 K HA 0.000 4.321 4.320 0.001 0.000 0.191 211 K CA 0.000 56.316 56.287 0.049 0.000 0.838 211 K CB 0.000 32.532 32.500 0.053 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543