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 3er6_1_A DATA FIRST_RESID 7 DATA SEQUENCE KNLRVVALAP TGRYFASIIS SLEILETAAE FAEFQGFMTH VVTPNNRPLI DATA SEQUENCE GRGGISVQPT AQWQSFDFTN ILIIGSIGDP LESLDKIDPA LFDWIRELHL DATA SEQUENCE KGSKIVAIDT GIFVVAKAGL LQQNKAVMHS YFAHLFGELF PEIMLMTEQK DATA SEQUENCE ALIDGNVYLS SGPYSHSSVM LEIVEEYFGK HTRNLGNQFL ST 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.767 176.600 0.279 0.000 0.988 7 K CA 0.000 56.446 56.287 0.265 0.000 0.838 7 K CB 0.000 32.585 32.500 0.142 0.000 1.064 8 N N -0.960 117.940 118.700 0.334 0.000 2.242 8 N HA 0.823 5.561 4.740 -0.003 0.000 0.292 8 N C -1.694 174.044 175.510 0.379 0.000 1.125 8 N CA -0.410 52.832 53.050 0.320 0.000 0.783 8 N CB 2.284 40.868 38.487 0.162 0.000 1.558 8 N HN 0.313 nan 8.380 nan 0.000 0.472 9 L N 0.960 122.401 121.223 0.364 0.000 2.431 9 L HA 0.574 4.912 4.340 -0.003 0.000 0.266 9 L C -0.674 176.159 176.870 -0.063 0.000 0.978 9 L CA -0.736 54.191 54.840 0.145 0.000 0.822 9 L CB 2.481 44.601 42.059 0.101 0.000 1.310 9 L HN 0.373 nan 8.230 nan 0.000 0.409 10 R N 2.143 122.581 120.500 -0.103 0.000 2.494 10 R HA 0.752 5.090 4.340 -0.003 0.000 0.305 10 R C -1.770 174.348 176.300 -0.303 0.000 0.959 10 R CA -0.498 55.507 56.100 -0.159 0.000 0.864 10 R CB 2.035 32.365 30.300 0.050 0.000 1.159 10 R HN 0.418 nan 8.270 nan 0.000 0.446 11 V N 5.110 124.804 119.914 -0.367 0.000 2.448 11 V HA 0.384 4.503 4.120 -0.003 0.000 0.295 11 V C -0.406 175.562 176.094 -0.211 0.000 1.025 11 V CA -0.784 61.342 62.300 -0.291 0.000 0.859 11 V CB 1.777 33.429 31.823 -0.284 0.000 0.988 11 V HN 0.511 nan 8.190 nan 0.000 0.431 12 V N 3.862 123.644 119.914 -0.220 0.000 2.398 12 V HA 0.780 4.898 4.120 -0.003 0.000 0.286 12 V C 0.341 176.391 176.094 -0.073 0.000 1.026 12 V CA -0.457 61.718 62.300 -0.209 0.000 0.868 12 V CB 1.705 33.336 31.823 -0.321 0.000 0.982 12 V HN 0.980 nan 8.190 nan 0.000 0.443 13 A N 5.403 128.217 122.820 -0.010 0.000 2.293 13 A HA 0.726 5.044 4.320 -0.003 0.000 0.312 13 A C -0.883 176.747 177.584 0.076 0.000 1.309 13 A CA -0.487 51.567 52.037 0.027 0.000 0.839 13 A CB 0.725 19.744 19.000 0.031 0.000 1.155 13 A HN 0.822 nan 8.150 nan 0.000 0.501 14 L N 3.242 124.518 121.223 0.089 0.000 2.313 14 L HA 0.629 4.967 4.340 -0.003 0.000 0.282 14 L C 0.354 177.263 176.870 0.065 0.000 1.092 14 L CA 0.195 55.090 54.840 0.092 0.000 0.831 14 L CB 0.991 43.114 42.059 0.106 0.000 1.159 14 L HN 0.695 nan 8.230 nan 0.000 0.442 15 A N 6.927 129.790 122.820 0.071 0.000 2.394 15 A HA 0.620 4.938 4.320 -0.003 0.000 0.333 15 A C -1.989 175.631 177.584 0.060 0.000 1.397 15 A CA -1.157 50.937 52.037 0.094 0.000 0.884 15 A CB 0.303 19.380 19.000 0.129 0.000 1.147 15 A HN 0.730 nan 8.150 nan 0.000 0.505 16 P HA -0.017 nan 4.420 nan 0.000 0.223 16 P C 0.547 177.876 177.300 0.048 0.000 1.151 16 P CA 1.469 64.584 63.100 0.025 0.000 0.787 16 P CB 0.432 32.139 31.700 0.011 0.000 0.788 17 T N -2.640 111.970 114.554 0.094 0.000 3.041 17 T HA 0.485 4.833 4.350 -0.003 0.000 0.321 17 T C 1.000 175.775 174.700 0.124 0.000 1.184 17 T CA -0.406 61.752 62.100 0.097 0.000 1.050 17 T CB 1.008 69.958 68.868 0.136 0.000 1.159 17 T HN -0.078 nan 8.240 nan 0.000 0.469 18 G N 2.739 111.562 108.800 0.038 0.000 2.679 18 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.212 18 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.212 18 G C 1.433 176.424 174.900 0.150 0.000 1.137 18 G CA 0.044 45.166 45.100 0.038 0.000 0.787 18 G HN 0.631 nan 8.290 nan 0.000 0.534 19 R N -0.442 120.080 120.500 0.037 0.000 2.148 19 R HA -0.004 4.334 4.340 -0.003 0.000 0.227 19 R C -0.250 175.713 176.300 -0.561 0.000 1.103 19 R CA 0.593 56.552 56.100 -0.235 0.000 0.983 19 R CB -0.246 29.934 30.300 -0.200 0.000 0.874 19 R HN 0.468 nan 8.270 nan 0.000 0.451 20 Y N -0.320 120.125 120.300 0.242 0.000 2.542 20 Y HA 0.116 4.664 4.550 -0.003 0.000 0.316 20 Y C 0.128 176.180 175.900 0.253 0.000 1.107 20 Y CA -1.125 57.102 58.100 0.213 0.000 1.233 20 Y CB 0.057 38.613 38.460 0.159 0.000 1.111 20 Y HN -0.026 nan 8.280 nan 0.000 0.613 21 F N -1.919 118.137 119.950 0.177 0.000 2.706 21 F HA 0.546 5.071 4.527 -0.003 0.000 0.308 21 F C 1.510 177.402 175.800 0.153 0.000 1.095 21 F CA 0.317 58.401 58.000 0.140 0.000 1.244 21 F CB -0.089 38.962 39.000 0.086 0.000 1.063 21 F HN 0.159 nan 8.300 nan 0.000 0.582 22 A N 1.498 124.076 122.820 -0.403 0.000 1.917 22 A HA -0.223 4.096 4.320 -0.003 0.000 0.219 22 A C 2.437 180.029 177.584 0.013 0.000 1.182 22 A CA 2.504 54.354 52.037 -0.312 0.000 0.633 22 A CB -1.355 17.555 19.000 -0.151 0.000 0.819 22 A HN 0.577 nan 8.150 nan 0.000 0.448 23 S N -0.417 115.386 115.700 0.171 0.000 2.423 23 S HA -0.079 4.389 4.470 -0.003 0.000 0.231 23 S C 1.783 176.429 174.600 0.077 0.000 1.014 23 S CA 1.129 59.435 58.200 0.177 0.000 0.965 23 S CB -0.455 62.842 63.200 0.163 0.000 0.785 23 S HN 0.354 nan 8.310 nan 0.000 0.495 24 I N 2.169 122.790 120.570 0.085 0.000 2.179 24 I HA -0.100 4.068 4.170 -0.003 0.000 0.242 24 I C 2.330 178.506 176.117 0.099 0.000 1.088 24 I CA 1.073 62.427 61.300 0.089 0.000 1.357 24 I CB -0.995 37.098 38.000 0.155 0.000 1.051 24 I HN 0.293 nan 8.210 nan 0.000 0.409 25 I N 0.962 121.597 120.570 0.109 0.000 2.226 25 I HA -0.230 3.938 4.170 -0.003 0.000 0.245 25 I C 2.834 179.001 176.117 0.084 0.000 1.100 25 I CA 1.685 63.044 61.300 0.100 0.000 1.374 25 I CB -1.686 36.351 38.000 0.062 0.000 1.057 25 I HN 0.268 nan 8.210 nan 0.000 0.413 26 S N 0.461 116.211 115.700 0.085 0.000 2.382 26 S HA -0.130 4.338 4.470 -0.003 0.000 0.228 26 S C 2.128 176.802 174.600 0.124 0.000 1.027 26 S CA 1.445 59.712 58.200 0.111 0.000 0.991 26 S CB -0.661 62.622 63.200 0.139 0.000 0.823 26 S HN 0.377 nan 8.310 nan 0.000 0.469 27 S N 2.333 118.097 115.700 0.106 0.000 2.368 27 S HA 0.126 4.594 4.470 -0.003 0.000 0.224 27 S C 1.835 176.493 174.600 0.096 0.000 1.029 27 S CA 1.335 59.590 58.200 0.092 0.000 0.988 27 S CB -0.582 62.639 63.200 0.036 0.000 0.838 27 S HN 0.463 nan 8.310 nan 0.000 0.462 28 L N 1.242 122.519 121.223 0.090 0.000 2.093 28 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 28 L C 2.548 179.472 176.870 0.091 0.000 1.085 28 L CA 1.215 56.115 54.840 0.099 0.000 0.755 28 L CB -0.642 41.466 42.059 0.081 0.000 0.904 28 L HN 0.346 nan 8.230 nan 0.000 0.435 29 E N 0.439 120.689 120.200 0.084 0.000 2.085 29 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 29 E C 2.250 178.877 176.600 0.044 0.000 0.994 29 E CA 1.303 57.742 56.400 0.066 0.000 0.801 29 E CB -0.090 29.674 29.700 0.107 0.000 0.743 29 E HN 0.484 nan 8.360 nan 0.000 0.453 30 I N 0.845 121.479 120.570 0.107 0.000 2.163 30 I HA -0.275 3.894 4.170 -0.003 0.000 0.240 30 I C 2.363 178.473 176.117 -0.011 0.000 1.081 30 I CA 0.904 62.270 61.300 0.110 0.000 1.353 30 I CB -0.249 37.864 38.000 0.188 0.000 1.054 30 I HN 0.094 nan 8.210 nan 0.000 0.407 31 L N 0.390 121.639 121.223 0.044 0.000 2.013 31 L HA -0.261 4.078 4.340 -0.003 0.000 0.212 31 L C 2.578 179.339 176.870 -0.181 0.000 1.073 31 L CA 1.695 56.547 54.840 0.020 0.000 0.753 31 L CB -0.754 41.444 42.059 0.231 0.000 0.890 31 L HN 0.308 nan 8.230 nan 0.000 0.432 32 E N -0.554 119.615 120.200 -0.052 0.000 2.072 32 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 32 E C 2.115 178.497 176.600 -0.364 0.000 0.985 32 E CA 1.678 57.995 56.400 -0.137 0.000 0.801 32 E CB -0.177 29.535 29.700 0.020 0.000 0.750 32 E HN 0.491 nan 8.360 nan 0.000 0.452 33 T N 1.239 115.533 114.554 -0.433 0.000 2.665 33 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 33 T C 2.035 176.090 174.700 -1.075 0.000 1.035 33 T CA 1.463 63.091 62.100 -0.786 0.000 1.151 33 T CB -0.257 68.012 68.868 -0.999 0.000 0.862 33 T HN 0.264 nan 8.240 nan 0.000 0.438 34 A N 1.360 123.733 122.820 -0.745 0.000 1.898 34 A HA 0.201 4.519 4.320 -0.003 0.000 0.216 34 A C 2.667 179.808 177.584 -0.740 0.000 1.181 34 A CA 1.762 53.465 52.037 -0.557 0.000 0.620 34 A CB -1.096 17.777 19.000 -0.211 0.000 0.819 34 A HN 0.513 nan 8.150 nan 0.000 0.442 35 A N -0.004 122.287 122.820 -0.881 0.000 1.940 35 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 35 A C 1.880 179.143 177.584 -0.536 0.000 1.176 35 A CA 1.785 53.229 52.037 -0.989 0.000 0.631 35 A CB -0.527 17.961 19.000 -0.852 0.000 0.814 35 A HN 0.654 nan 8.150 nan 0.000 0.446 36 E N -0.944 118.974 120.200 -0.469 0.000 2.051 36 E HA -0.156 4.193 4.350 -0.003 0.000 0.192 36 E C 1.647 178.124 176.600 -0.206 0.000 0.991 36 E CA 1.307 57.515 56.400 -0.321 0.000 0.799 36 E CB -0.326 29.153 29.700 -0.368 0.000 0.748 36 E HN 0.639 nan 8.360 nan 0.000 0.449 37 F N 0.749 120.541 119.950 -0.264 0.000 2.216 37 F HA -0.087 4.438 4.527 -0.003 0.000 0.300 37 F C 2.275 177.959 175.800 -0.193 0.000 1.085 37 F CA 0.889 58.767 58.000 -0.204 0.000 1.326 37 F CB -0.848 38.039 39.000 -0.188 0.000 1.027 37 F HN -0.002 nan 8.300 nan 0.000 0.497 38 A N -0.488 122.252 122.820 -0.133 0.000 2.238 38 A HA 0.009 4.327 4.320 -0.003 0.000 0.208 38 A C 0.902 178.466 177.584 -0.033 0.000 1.177 38 A CA 0.317 52.264 52.037 -0.150 0.000 0.804 38 A CB -0.866 17.810 19.000 -0.540 0.000 0.823 38 A HN 0.463 nan 8.150 nan 0.000 0.482 39 E N -2.035 118.143 120.200 -0.037 0.000 2.328 39 E HA -0.246 4.102 4.350 -0.003 0.000 0.233 39 E C -0.516 176.130 176.600 0.077 0.000 1.219 39 E CA 0.375 56.779 56.400 0.006 0.000 0.717 39 E CB -1.770 27.944 29.700 0.024 0.000 1.210 39 E HN 0.616 nan 8.360 nan 0.000 0.381 40 F N 0.655 120.529 119.950 -0.127 0.000 2.410 40 F HA 0.286 4.812 4.527 -0.003 0.000 0.349 40 F C 1.207 177.018 175.800 0.018 0.000 1.117 40 F CA -0.497 57.493 58.000 -0.018 0.000 1.104 40 F CB 1.472 40.478 39.000 0.009 0.000 1.122 40 F HN -0.185 nan 8.300 nan 0.000 0.483 41 Q N 3.215 122.655 119.800 -0.599 0.000 2.384 41 Q HA 0.299 4.637 4.340 -0.003 0.000 0.207 41 Q C 1.271 176.980 176.000 -0.485 0.000 0.904 41 Q CA 0.631 56.193 55.803 -0.401 0.000 0.933 41 Q CB 0.633 29.224 28.738 -0.246 0.000 1.077 41 Q HN 0.835 nan 8.270 nan 0.000 0.522 42 G N -0.603 107.594 108.800 -1.005 0.000 3.959 42 G HA2 0.149 4.107 3.960 -0.003 0.000 0.298 42 G HA3 0.149 4.107 3.960 -0.003 0.000 0.298 42 G C -0.941 173.970 174.900 0.018 0.000 1.211 42 G CA -0.350 44.491 45.100 -0.431 0.000 1.001 42 G HN 0.154 nan 8.290 nan 0.000 0.561 43 F N 2.681 122.631 119.950 -0.001 0.000 2.405 43 F HA 0.670 5.195 4.527 -0.003 0.000 0.355 43 F C 0.272 176.122 175.800 0.083 0.000 1.121 43 F CA -1.431 56.727 58.000 0.263 0.000 1.112 43 F CB 1.023 40.258 39.000 0.390 0.000 1.126 43 F HN 0.039 nan 8.300 nan 0.000 0.481 44 M N 5.616 125.029 119.600 -0.312 0.000 2.259 44 M HA 0.521 5.000 4.480 -0.003 0.000 0.304 44 M C -0.819 175.184 176.300 -0.495 0.000 1.019 44 M CA -0.724 54.405 55.300 -0.285 0.000 0.922 44 M CB 1.774 34.326 32.600 -0.080 0.000 1.600 44 M HN 0.522 nan 8.290 nan 0.000 0.433 45 T N -1.522 112.728 114.554 -0.507 0.000 2.908 45 T HA 0.665 5.013 4.350 -0.003 0.000 0.290 45 T C -0.876 173.451 174.700 -0.620 0.000 1.034 45 T CA -0.652 61.178 62.100 -0.448 0.000 1.010 45 T CB 1.650 70.386 68.868 -0.219 0.000 1.068 45 T HN 0.806 nan 8.240 nan 0.000 0.481 46 H N 0.801 119.800 119.070 -0.118 0.000 2.934 46 H HA 0.406 4.960 4.556 -0.003 0.000 0.340 46 H C -0.959 174.350 175.328 -0.031 0.000 1.008 46 H CA -0.621 55.397 56.048 -0.049 0.000 1.317 46 H CB 1.861 31.580 29.762 -0.071 0.000 1.670 46 H HN 0.491 nan 8.280 nan 0.000 0.516 47 V N 4.088 124.075 119.914 0.121 0.000 2.530 47 V HA 0.184 4.302 4.120 -0.003 0.000 0.282 47 V C 0.623 176.803 176.094 0.144 0.000 1.048 47 V CA -0.418 61.950 62.300 0.113 0.000 0.997 47 V CB 1.149 33.031 31.823 0.097 0.000 0.987 47 V HN 0.550 nan 8.190 nan 0.000 0.477 48 V N 2.049 122.047 119.914 0.140 0.000 2.914 48 V HA 0.967 5.085 4.120 -0.003 0.000 0.314 48 V C -0.215 175.947 176.094 0.114 0.000 1.084 48 V CA -0.430 61.967 62.300 0.162 0.000 0.963 48 V CB 2.098 34.066 31.823 0.242 0.000 1.025 48 V HN 0.895 nan 8.190 nan 0.000 0.432 49 T N -0.276 114.346 114.554 0.114 0.000 2.908 49 T HA 0.666 5.014 4.350 -0.003 0.000 0.290 49 T C -2.154 172.609 174.700 0.104 0.000 1.034 49 T CA -2.013 60.128 62.100 0.069 0.000 1.010 49 T CB 1.949 70.836 68.868 0.032 0.000 1.068 49 T HN 0.480 nan 8.240 nan 0.000 0.481 50 P HA -0.070 nan 4.420 nan 0.000 0.218 50 P C 0.811 178.211 177.300 0.167 0.000 1.148 50 P CA 1.120 64.202 63.100 -0.029 0.000 0.822 50 P CB -0.058 31.601 31.700 -0.069 0.000 0.784 51 N N -2.237 116.545 118.700 0.137 0.000 2.204 51 N HA 0.032 4.770 4.740 -0.003 0.000 0.219 51 N C -0.057 175.506 175.510 0.087 0.000 1.151 51 N CA -0.366 52.762 53.050 0.131 0.000 0.867 51 N CB -1.221 37.305 38.487 0.065 0.000 1.043 51 N HN -0.104 nan 8.380 nan 0.000 0.516 52 N N 0.375 119.142 118.700 0.111 0.000 2.708 52 N HA -0.182 4.556 4.740 -0.003 0.000 0.251 52 N C -0.798 174.719 175.510 0.011 0.000 1.123 52 N CA 0.751 53.827 53.050 0.043 0.000 0.739 52 N CB -0.673 37.789 38.487 -0.042 0.000 1.113 52 N HN 0.465 nan 8.380 nan 0.000 0.561 53 R N 0.152 120.661 120.500 0.014 0.000 2.596 53 R HA 0.495 4.833 4.340 -0.003 0.000 0.267 53 R C -2.102 174.187 176.300 -0.019 0.000 1.026 53 R CA -1.714 54.382 56.100 -0.006 0.000 1.087 53 R CB -0.153 30.144 30.300 -0.005 0.000 1.132 53 R HN -0.073 nan 8.270 nan 0.000 0.531 54 P HA 0.067 nan 4.420 nan 0.000 0.267 54 P C -0.211 177.040 177.300 -0.082 0.000 1.200 54 P CA 0.172 63.238 63.100 -0.056 0.000 0.772 54 P CB 0.440 32.110 31.700 -0.049 0.000 0.855 55 L N 2.886 124.022 121.223 -0.145 0.000 2.375 55 L HA 0.329 4.667 4.340 -0.003 0.000 0.271 55 L C 0.370 177.134 176.870 -0.175 0.000 1.107 55 L CA -0.661 54.064 54.840 -0.192 0.000 0.806 55 L CB 0.458 42.288 42.059 -0.382 0.000 1.146 55 L HN 0.192 nan 8.230 nan 0.000 0.447 56 I N 2.327 122.824 120.570 -0.121 0.000 2.306 56 I HA 0.295 4.463 4.170 -0.003 0.000 0.288 56 I C 0.726 176.807 176.117 -0.061 0.000 1.036 56 I CA 0.027 61.281 61.300 -0.077 0.000 1.221 56 I CB 0.615 38.593 38.000 -0.038 0.000 1.385 56 I HN 0.567 nan 8.210 nan 0.000 0.472 57 G N 6.452 115.230 108.800 -0.038 0.000 2.531 57 G HA2 0.546 4.504 3.960 -0.003 0.000 0.313 57 G HA3 0.546 4.504 3.960 -0.003 0.000 0.313 57 G C 0.083 175.046 174.900 0.104 0.000 1.238 57 G CA -0.728 44.447 45.100 0.126 0.000 0.994 57 G HN 0.495 nan 8.290 nan 0.000 0.493 58 R N -1.206 119.370 120.500 0.125 0.000 2.637 58 R HA 0.435 4.773 4.340 -0.003 0.000 0.269 58 R C 1.169 177.497 176.300 0.047 0.000 1.089 58 R CA 0.807 56.934 56.100 0.045 0.000 1.177 58 R CB 0.589 30.891 30.300 0.003 0.000 1.091 58 R HN 1.071 nan 8.270 nan 0.000 0.540 59 G N 0.008 108.820 108.800 0.021 0.000 2.176 59 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.252 59 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.252 59 G C 0.680 175.594 174.900 0.022 0.000 1.024 59 G CA 0.536 45.647 45.100 0.018 0.000 0.755 59 G HN 1.164 nan 8.290 nan 0.000 0.507 60 G N -0.824 107.988 108.800 0.020 0.000 2.246 60 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.273 60 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.273 60 G C 0.424 175.336 174.900 0.019 0.000 1.055 60 G CA 0.856 45.965 45.100 0.015 0.000 0.851 60 G HN 2.243 nan 8.290 nan 0.000 0.500 61 I N -2.636 117.952 120.570 0.030 0.000 2.607 61 I HA 0.889 5.057 4.170 -0.003 0.000 0.305 61 I C 0.078 176.193 176.117 -0.004 0.000 0.995 61 I CA -1.069 60.248 61.300 0.028 0.000 1.148 61 I CB 2.323 40.364 38.000 0.067 0.000 1.323 61 I HN 0.102 nan 8.210 nan 0.000 0.461 62 S N 3.200 118.890 115.700 -0.017 0.000 2.482 62 S HA 0.685 5.153 4.470 -0.003 0.000 0.303 62 S C -0.787 173.775 174.600 -0.064 0.000 1.091 62 S CA -0.518 57.653 58.200 -0.048 0.000 1.057 62 S CB 1.606 64.788 63.200 -0.031 0.000 1.031 62 S HN 0.490 nan 8.310 nan 0.000 0.485 63 V N 5.091 124.930 119.914 -0.125 0.000 2.326 63 V HA 0.427 4.545 4.120 -0.003 0.000 0.281 63 V C -0.355 175.682 176.094 -0.095 0.000 1.015 63 V CA -0.686 61.533 62.300 -0.136 0.000 0.823 63 V CB 1.059 32.693 31.823 -0.315 0.000 1.009 63 V HN 0.852 nan 8.190 nan 0.000 0.436 64 Q N 7.931 127.705 119.800 -0.044 0.000 2.340 64 Q HA 0.532 4.870 4.340 -0.003 0.000 0.259 64 Q C -2.267 173.732 176.000 -0.002 0.000 0.964 64 Q CA -1.301 54.487 55.803 -0.024 0.000 0.900 64 Q CB 1.612 30.342 28.738 -0.013 0.000 1.228 64 Q HN 0.560 nan 8.270 nan 0.000 0.449 65 P HA 0.231 nan 4.420 nan 0.000 0.276 65 P C -0.460 176.869 177.300 0.047 0.000 1.261 65 P CA -0.364 62.760 63.100 0.041 0.000 0.800 65 P CB 0.999 32.732 31.700 0.056 0.000 1.066 66 T N -3.881 110.721 114.554 0.080 0.000 3.288 66 T HA 0.647 4.995 4.350 -0.003 0.000 0.293 66 T C 0.026 174.785 174.700 0.098 0.000 1.008 66 T CA -0.351 61.792 62.100 0.072 0.000 0.929 66 T CB -0.386 68.523 68.868 0.070 0.000 1.152 66 T HN 0.653 nan 8.240 nan 0.000 0.517 67 A N 0.906 123.800 122.820 0.124 0.000 2.572 67 A HA 0.746 5.064 4.320 -0.003 0.000 0.295 67 A C -1.170 176.460 177.584 0.077 0.000 1.072 67 A CA -0.988 51.114 52.037 0.108 0.000 0.691 67 A CB 1.525 20.705 19.000 0.300 0.000 1.291 67 A HN 0.333 nan 8.150 nan 0.000 0.404 68 Q N 1.585 121.350 119.800 -0.060 0.000 2.230 68 Q HA 0.193 4.531 4.340 -0.003 0.000 0.253 68 Q C 0.716 176.651 176.000 -0.108 0.000 0.919 68 Q CA -0.834 54.882 55.803 -0.144 0.000 0.908 68 Q CB 1.379 29.933 28.738 -0.307 0.000 1.245 68 Q HN 0.952 nan 8.270 nan 0.000 0.437 69 W N 2.263 123.475 121.300 -0.147 0.000 2.350 69 W HA -0.211 4.447 4.660 -0.003 0.000 0.289 69 W C 0.471 176.735 176.519 -0.426 0.000 1.215 69 W CA 0.857 58.011 57.345 -0.318 0.000 1.236 69 W CB -0.269 28.667 29.460 -0.874 0.000 1.130 69 W HN 0.657 nan 8.180 nan 0.000 0.541 70 Q N 1.473 120.705 119.800 -0.946 0.000 2.364 70 Q HA -0.092 4.246 4.340 -0.003 0.000 0.207 70 Q C 2.233 178.009 176.000 -0.372 0.000 0.970 70 Q CA 2.051 57.373 55.803 -0.802 0.000 0.888 70 Q CB -0.521 27.635 28.738 -0.970 0.000 0.951 70 Q HN 0.155 nan 8.270 nan 0.000 0.469 71 S N -0.186 115.254 115.700 -0.433 0.000 2.555 71 S HA 0.049 4.517 4.470 -0.003 0.000 0.230 71 S C -0.371 173.909 174.600 -0.534 0.000 0.978 71 S CA 0.232 58.120 58.200 -0.520 0.000 0.934 71 S CB 0.044 62.808 63.200 -0.726 0.000 0.766 71 S HN 0.199 nan 8.310 nan 0.000 0.533 72 F N 1.784 121.815 119.950 0.135 0.000 2.308 72 F HA 0.378 4.903 4.527 -0.003 0.000 0.370 72 F C 0.738 176.769 175.800 0.386 0.000 1.100 72 F CA -1.317 56.840 58.000 0.261 0.000 1.108 72 F CB 0.921 40.125 39.000 0.339 0.000 1.293 72 F HN -0.083 nan 8.300 nan 0.000 0.478 73 D N 2.023 122.653 120.400 0.383 0.000 2.305 73 D HA -0.015 4.623 4.640 -0.003 0.000 0.206 73 D C -0.105 176.393 176.300 0.331 0.000 0.974 73 D CA 1.039 55.238 54.000 0.333 0.000 0.871 73 D CB 0.355 41.290 40.800 0.225 0.000 0.947 73 D HN 0.334 nan 8.370 nan 0.000 0.516 74 F N -0.041 120.022 119.950 0.188 0.000 2.576 74 F HA 0.518 5.043 4.527 -0.003 0.000 0.313 74 F C -0.822 175.048 175.800 0.116 0.000 1.078 74 F CA -0.435 57.633 58.000 0.113 0.000 0.921 74 F CB 2.376 41.429 39.000 0.090 0.000 1.232 74 F HN -0.341 nan 8.300 nan 0.000 0.459 75 T N 3.432 117.358 114.554 -1.047 0.000 2.885 75 T HA 0.259 4.608 4.350 -0.003 0.000 0.322 75 T C -0.226 173.839 174.700 -1.058 0.000 1.387 75 T CA -0.516 61.005 62.100 -0.965 0.000 1.041 75 T CB 1.527 70.147 68.868 -0.414 0.000 1.287 75 T HN 0.777 nan 8.240 nan 0.000 0.491 76 N N 1.398 119.691 118.700 -0.677 0.000 2.173 76 N HA 0.277 5.015 4.740 -0.003 0.000 0.184 76 N C 0.103 175.485 175.510 -0.214 0.000 1.025 76 N CA 0.894 53.745 53.050 -0.331 0.000 0.852 76 N CB 0.150 38.537 38.487 -0.167 0.000 0.998 76 N HN 0.505 nan 8.380 nan 0.000 0.427 77 I N 0.516 120.939 120.570 -0.244 0.000 2.545 77 I HA 0.311 4.479 4.170 -0.003 0.000 0.292 77 I C -1.429 174.567 176.117 -0.201 0.000 1.040 77 I CA -0.993 60.201 61.300 -0.177 0.000 1.068 77 I CB 2.453 40.360 38.000 -0.154 0.000 1.251 77 I HN -0.069 nan 8.210 nan 0.000 0.424 78 L N 7.617 128.736 121.223 -0.173 0.000 2.333 78 L HA 0.632 4.970 4.340 -0.003 0.000 0.280 78 L C -1.000 175.803 176.870 -0.111 0.000 1.004 78 L CA -0.067 54.669 54.840 -0.173 0.000 0.820 78 L CB 1.197 43.098 42.059 -0.263 0.000 1.247 78 L HN 0.403 nan 8.230 nan 0.000 0.416 79 I N 6.178 126.701 120.570 -0.078 0.000 2.359 79 I HA 0.373 4.541 4.170 -0.003 0.000 0.294 79 I C -0.470 175.628 176.117 -0.032 0.000 0.987 79 I CA -0.427 60.841 61.300 -0.053 0.000 1.225 79 I CB 1.440 39.415 38.000 -0.042 0.000 1.366 79 I HN 0.507 nan 8.210 nan 0.000 0.466 80 I N 5.542 126.090 120.570 -0.036 0.000 2.328 80 I HA 0.347 4.515 4.170 -0.003 0.000 0.287 80 I C 0.926 177.035 176.117 -0.013 0.000 1.012 80 I CA -0.223 61.063 61.300 -0.023 0.000 1.195 80 I CB 1.329 39.304 38.000 -0.041 0.000 1.350 80 I HN 0.665 nan 8.210 nan 0.000 0.464 81 G N 3.526 112.333 108.800 0.011 0.000 2.553 81 G HA2 0.156 4.114 3.960 -0.003 0.000 0.278 81 G HA3 0.156 4.114 3.960 -0.003 0.000 0.278 81 G C -0.000 174.929 174.900 0.048 0.000 1.349 81 G CA -0.397 44.721 45.100 0.029 0.000 1.037 81 G HN 0.511 nan 8.290 nan 0.000 0.508 82 S N -1.192 114.555 115.700 0.079 0.000 2.558 82 S HA -0.008 4.460 4.470 -0.003 0.000 0.291 82 S C 1.378 176.033 174.600 0.091 0.000 1.306 82 S CA 0.164 58.417 58.200 0.089 0.000 1.056 82 S CB -0.116 63.166 63.200 0.137 0.000 0.836 82 S HN 0.636 nan 8.310 nan 0.000 0.504 83 I N 2.146 122.736 120.570 0.034 0.000 3.976 83 I HA 0.479 4.647 4.170 -0.003 0.000 0.337 83 I C 1.086 177.218 176.117 0.024 0.000 1.359 83 I CA -0.076 61.235 61.300 0.020 0.000 1.098 83 I CB -0.807 37.177 38.000 -0.026 0.000 1.027 83 I HN 0.840 nan 8.210 nan 0.000 0.394 84 G N 2.499 111.332 108.800 0.055 0.000 2.550 84 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.277 84 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.277 84 G C -0.366 174.450 174.900 -0.140 0.000 1.190 84 G CA 0.567 45.713 45.100 0.076 0.000 0.971 84 G HN 0.587 nan 8.290 nan 0.000 0.559 85 D N 2.080 122.458 120.400 -0.038 0.000 2.338 85 D HA 0.474 5.112 4.640 -0.003 0.000 0.255 85 D C -0.762 175.326 176.300 -0.355 0.000 1.237 85 D CA -1.827 52.038 54.000 -0.226 0.000 0.883 85 D CB 1.131 42.005 40.800 0.124 0.000 1.087 85 D HN 0.010 nan 8.370 nan 0.000 0.485 86 P HA -0.117 nan 4.420 nan 0.000 0.220 86 P C 1.431 178.586 177.300 -0.243 0.000 1.148 86 P CA 0.245 63.032 63.100 -0.522 0.000 0.803 86 P CB 0.298 31.396 31.700 -1.003 0.000 0.782 87 L N -0.232 120.870 121.223 -0.203 0.000 2.141 87 L HA -0.110 4.228 4.340 -0.003 0.000 0.209 87 L C 2.251 179.099 176.870 -0.036 0.000 1.094 87 L CA 1.890 56.685 54.840 -0.075 0.000 0.763 87 L CB -1.161 40.887 42.059 -0.020 0.000 0.908 87 L HN -0.096 nan 8.230 nan 0.000 0.437 88 E N -0.747 119.434 120.200 -0.032 0.000 2.046 88 E HA -0.116 4.232 4.350 -0.003 0.000 0.190 88 E C 2.192 178.793 176.600 0.001 0.000 0.982 88 E CA 1.536 57.938 56.400 0.003 0.000 0.800 88 E CB 0.163 29.879 29.700 0.026 0.000 0.756 88 E HN 0.589 nan 8.360 nan 0.000 0.449 89 S N -0.516 115.172 115.700 -0.020 0.000 2.514 89 S HA 0.013 4.482 4.470 -0.003 0.000 0.223 89 S C 1.972 176.588 174.600 0.027 0.000 1.046 89 S CA 0.128 58.331 58.200 0.005 0.000 0.914 89 S CB -0.160 63.038 63.200 -0.003 0.000 0.807 89 S HN 0.147 nan 8.310 nan 0.000 0.497 90 L N 2.875 124.110 121.223 0.020 0.000 2.042 90 L HA -0.022 4.317 4.340 -0.003 0.000 0.210 90 L C 1.199 178.159 176.870 0.151 0.000 1.076 90 L CA 2.065 56.968 54.840 0.105 0.000 0.749 90 L CB -0.782 41.349 42.059 0.120 0.000 0.893 90 L HN 0.142 nan 8.230 nan 0.000 0.432 91 D N -0.789 119.662 120.400 0.085 0.000 2.347 91 D HA -0.063 4.575 4.640 -0.003 0.000 0.215 91 D C 1.742 178.094 176.300 0.086 0.000 0.976 91 D CA 0.674 54.719 54.000 0.075 0.000 0.884 91 D CB 0.091 40.908 40.800 0.028 0.000 0.915 91 D HN 0.435 nan 8.370 nan 0.000 0.526 92 K N -0.068 120.381 120.400 0.082 0.000 2.404 92 K HA 0.193 4.511 4.320 -0.003 0.000 0.194 92 K C 0.620 177.270 176.600 0.083 0.000 1.023 92 K CA -0.066 56.263 56.287 0.070 0.000 1.094 92 K CB 0.980 33.508 32.500 0.047 0.000 0.841 92 K HN 0.101 nan 8.250 nan 0.000 0.523 93 I N 2.629 123.274 120.570 0.125 0.000 2.556 93 I HA -0.072 4.096 4.170 -0.003 0.000 0.284 93 I C 0.471 176.664 176.117 0.127 0.000 1.114 93 I CA -0.341 61.008 61.300 0.082 0.000 1.418 93 I CB 0.257 38.270 38.000 0.023 0.000 1.394 93 I HN 0.083 nan 8.210 nan 0.000 0.552 94 D N 9.954 130.383 120.400 0.048 0.000 2.581 94 D HA -0.037 4.601 4.640 -0.003 0.000 0.238 94 D C -1.366 175.025 176.300 0.151 0.000 1.145 94 D CA -1.431 52.620 54.000 0.085 0.000 0.866 94 D CB 1.099 41.935 40.800 0.060 0.000 1.151 94 D HN 0.247 nan 8.370 nan 0.000 0.500 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 0.971 178.409 177.300 0.230 0.000 1.148 95 P CA 1.409 64.667 63.100 0.263 0.000 0.822 95 P CB 0.017 31.813 31.700 0.161 0.000 0.784 96 A N -0.672 122.261 122.820 0.189 0.000 2.019 96 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 96 A C 2.161 179.821 177.584 0.126 0.000 1.164 96 A CA 1.256 53.433 52.037 0.234 0.000 0.644 96 A CB -1.478 17.722 19.000 0.333 0.000 0.805 96 A HN 0.136 nan 8.150 nan 0.000 0.449 97 L N -1.853 119.291 121.223 -0.132 0.000 2.072 97 L HA 0.069 4.407 4.340 -0.003 0.000 0.205 97 L C 2.104 178.873 176.870 -0.168 0.000 1.079 97 L CA 1.566 56.100 54.840 -0.510 0.000 0.752 97 L CB -0.794 40.857 42.059 -0.681 0.000 0.906 97 L HN 0.369 nan 8.230 nan 0.000 0.436 98 F N 0.275 120.210 119.950 -0.024 0.000 2.161 98 F HA -0.246 4.279 4.527 -0.003 0.000 0.300 98 F C 2.301 178.136 175.800 0.058 0.000 1.089 98 F CA 1.672 59.683 58.000 0.018 0.000 1.282 98 F CB -0.659 38.353 39.000 0.018 0.000 1.010 98 F HN 0.198 nan 8.300 nan 0.000 0.485 99 D N -1.273 119.294 120.400 0.277 0.000 2.117 99 D HA -0.229 4.409 4.640 -0.003 0.000 0.197 99 D C 1.932 178.386 176.300 0.257 0.000 0.987 99 D CA 1.086 55.228 54.000 0.236 0.000 0.829 99 D CB -0.778 40.159 40.800 0.227 0.000 0.961 99 D HN 0.419 nan 8.370 nan 0.000 0.460 100 W N 1.602 122.936 121.300 0.056 0.000 2.358 100 W HA -0.082 4.577 4.660 -0.002 0.000 0.303 100 W C 2.039 178.576 176.519 0.031 0.000 1.208 100 W CA 1.049 58.438 57.345 0.074 0.000 1.274 100 W CB -0.408 29.078 29.460 0.045 0.000 1.138 100 W HN -0.130 nan 8.180 nan 0.000 0.515 101 I N 0.380 120.920 120.570 -0.050 0.000 2.202 101 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 101 I C 2.762 178.830 176.117 -0.082 0.000 1.091 101 I CA 1.781 62.955 61.300 -0.211 0.000 1.368 101 I CB -0.754 37.175 38.000 -0.118 0.000 1.058 101 I HN -0.029 nan 8.210 nan 0.000 0.410 102 R N 1.361 121.885 120.500 0.041 0.000 2.083 102 R HA -0.223 4.115 4.340 -0.003 0.000 0.237 102 R C 2.084 178.426 176.300 0.071 0.000 1.137 102 R CA 2.007 58.159 56.100 0.086 0.000 0.951 102 R CB -0.167 30.203 30.300 0.116 0.000 0.851 102 R HN 0.416 nan 8.270 nan 0.000 0.434 103 E N 0.467 120.693 120.200 0.042 0.000 2.047 103 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 103 E C 2.196 178.777 176.600 -0.031 0.000 0.987 103 E CA 1.311 57.729 56.400 0.030 0.000 0.799 103 E CB -0.131 29.613 29.700 0.073 0.000 0.752 103 E HN 0.337 nan 8.360 nan 0.000 0.449 104 L N 0.777 121.916 121.223 -0.141 0.000 2.042 104 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 104 L C 2.795 179.610 176.870 -0.092 0.000 1.076 104 L CA 1.442 56.164 54.840 -0.197 0.000 0.749 104 L CB -0.651 41.147 42.059 -0.436 0.000 0.893 104 L HN 0.357 nan 8.230 nan 0.000 0.432 105 H N 0.564 119.550 119.070 -0.140 0.000 2.321 105 H HA -0.167 4.386 4.556 -0.004 0.000 0.300 105 H C 2.344 177.643 175.328 -0.047 0.000 1.087 105 H CA 1.697 57.694 56.048 -0.085 0.000 1.319 105 H CB 0.084 29.806 29.762 -0.067 0.000 1.379 105 H HN 0.272 nan 8.280 nan 0.000 0.501 106 L N 0.614 121.761 121.223 -0.125 0.000 2.079 106 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 106 L C 2.407 179.204 176.870 -0.122 0.000 1.081 106 L CA 1.464 56.215 54.840 -0.148 0.000 0.752 106 L CB -0.250 41.792 42.059 -0.029 0.000 0.896 106 L HN 0.229 nan 8.230 nan 0.000 0.433 107 K N -0.312 120.044 120.400 -0.074 0.000 2.525 107 K HA 0.097 4.415 4.320 -0.003 0.000 0.192 107 K C 1.191 177.769 176.600 -0.037 0.000 1.029 107 K CA 0.585 56.854 56.287 -0.029 0.000 1.029 107 K CB 0.234 32.745 32.500 0.018 0.000 0.814 107 K HN 0.436 nan 8.250 nan 0.000 0.503 108 G N 0.725 109.467 108.800 -0.097 0.000 2.163 108 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.213 108 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.213 108 G C 0.004 174.877 174.900 -0.045 0.000 0.991 108 G CA -0.211 44.847 45.100 -0.071 0.000 0.653 108 G HN 0.227 nan 8.290 nan 0.000 0.518 109 S N 0.971 116.623 115.700 -0.080 0.000 2.558 109 S HA 0.298 4.766 4.470 -0.003 0.000 0.288 109 S C 0.783 175.378 174.600 -0.008 0.000 1.318 109 S CA 0.208 58.343 58.200 -0.108 0.000 1.056 109 S CB 0.700 63.786 63.200 -0.190 0.000 0.853 109 S HN 0.465 nan 8.310 nan 0.000 0.505 110 K N 2.305 122.718 120.400 0.021 0.000 2.350 110 K HA 0.213 4.531 4.320 -0.003 0.000 0.279 110 K C -0.462 176.176 176.600 0.063 0.000 1.027 110 K CA -0.029 56.330 56.287 0.119 0.000 0.969 110 K CB 0.290 32.857 32.500 0.111 0.000 0.954 110 K HN 0.369 nan 8.250 nan 0.000 0.474 111 I N 3.812 124.470 120.570 0.146 0.000 2.355 111 I HA 0.202 4.370 4.170 -0.003 0.000 0.288 111 I C -0.340 175.845 176.117 0.113 0.000 0.999 111 I CA -0.798 60.535 61.300 0.056 0.000 1.163 111 I CB 1.222 39.224 38.000 0.003 0.000 1.316 111 I HN 0.226 nan 8.210 nan 0.000 0.454 112 V N 5.617 125.549 119.914 0.029 0.000 2.378 112 V HA 0.725 4.844 4.120 -0.003 0.000 0.288 112 V C 0.328 176.422 176.094 -0.001 0.000 1.016 112 V CA -0.594 61.729 62.300 0.040 0.000 0.840 112 V CB 1.580 33.372 31.823 -0.051 0.000 0.994 112 V HN 0.853 nan 8.190 nan 0.000 0.431 113 A N 6.975 129.803 122.820 0.014 0.000 2.318 113 A HA 0.934 5.253 4.320 -0.003 0.000 0.317 113 A C -0.579 176.998 177.584 -0.011 0.000 1.159 113 A CA -0.568 51.464 52.037 -0.008 0.000 0.799 113 A CB 0.941 19.937 19.000 -0.007 0.000 1.194 113 A HN 0.998 nan 8.150 nan 0.000 0.479 114 I N -0.155 120.388 120.570 -0.045 0.000 2.569 114 I HA 0.748 4.916 4.170 -0.003 0.000 0.296 114 I C 0.002 176.137 176.117 0.030 0.000 1.028 114 I CA -0.574 60.675 61.300 -0.084 0.000 1.082 114 I CB 1.755 39.475 38.000 -0.467 0.000 1.264 114 I HN 0.764 nan 8.210 nan 0.000 0.429 115 D N 3.601 124.096 120.400 0.157 0.000 3.369 115 D HA -0.280 4.358 4.640 -0.003 0.000 0.217 115 D C 1.100 177.500 176.300 0.167 0.000 1.532 115 D CA 2.648 56.766 54.000 0.196 0.000 1.126 115 D CB -0.535 40.336 40.800 0.118 0.000 0.683 115 D HN 1.033 nan 8.370 nan 0.000 0.827 116 T N -1.729 112.922 114.554 0.161 0.000 3.098 116 T HA 0.160 4.508 4.350 -0.003 0.000 0.266 116 T C 1.960 176.772 174.700 0.188 0.000 1.145 116 T CA 1.650 63.845 62.100 0.159 0.000 1.092 116 T CB -0.942 67.810 68.868 -0.194 0.000 0.908 116 T HN 0.629 nan 8.240 nan 0.000 0.526 117 G N 1.897 110.763 108.800 0.111 0.000 2.517 117 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.222 117 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.222 117 G C 1.358 176.324 174.900 0.110 0.000 1.109 117 G CA 0.863 46.012 45.100 0.081 0.000 0.746 117 G HN 0.625 nan 8.290 nan 0.000 0.576 118 I N -0.400 120.254 120.570 0.140 0.000 2.335 118 I HA -0.142 4.026 4.170 -0.003 0.000 0.251 118 I C 2.287 178.484 176.117 0.133 0.000 1.129 118 I CA 0.720 62.068 61.300 0.080 0.000 1.402 118 I CB -0.240 37.740 38.000 -0.033 0.000 1.069 118 I HN 0.066 nan 8.210 nan 0.000 0.424 119 F N 0.188 120.200 119.950 0.104 0.000 2.171 119 F HA -0.170 4.356 4.527 -0.002 0.000 0.300 119 F C 2.389 178.223 175.800 0.055 0.000 1.090 119 F CA 1.155 59.234 58.000 0.131 0.000 1.293 119 F CB -0.937 38.182 39.000 0.197 0.000 1.013 119 F HN -0.166 nan 8.300 nan 0.000 0.486 120 V N 0.102 120.168 119.914 0.254 0.000 2.295 120 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 120 V C 2.510 178.692 176.094 0.146 0.000 1.049 120 V CA 1.801 64.230 62.300 0.215 0.000 1.024 120 V CB -1.092 30.757 31.823 0.043 0.000 0.648 120 V HN 0.332 nan 8.190 nan 0.000 0.447 121 V N -0.647 119.278 119.914 0.019 0.000 2.515 121 V HA -0.105 4.013 4.120 -0.003 0.000 0.250 121 V C 2.494 178.499 176.094 -0.148 0.000 1.058 121 V CA 1.729 63.992 62.300 -0.061 0.000 1.064 121 V CB -1.382 30.382 31.823 -0.098 0.000 0.675 121 V HN 0.379 nan 8.190 nan 0.000 0.461 122 A N 0.963 123.612 122.820 -0.284 0.000 1.851 122 A HA -0.263 4.055 4.320 -0.003 0.000 0.216 122 A C 2.413 179.684 177.584 -0.522 0.000 1.195 122 A CA 2.561 54.202 52.037 -0.659 0.000 0.622 122 A CB -0.805 17.248 19.000 -1.578 0.000 0.831 122 A HN 0.618 nan 8.150 nan 0.000 0.444 123 K N -0.408 119.819 120.400 -0.289 0.000 2.074 123 K HA -0.134 4.185 4.320 -0.003 0.000 0.209 123 K C 1.840 178.419 176.600 -0.035 0.000 1.048 123 K CA 1.417 57.742 56.287 0.064 0.000 0.926 123 K CB -0.315 32.298 32.500 0.189 0.000 0.713 123 K HN 0.395 nan 8.250 nan 0.000 0.444 124 A N -0.042 122.799 122.820 0.035 0.000 2.206 124 A HA 0.155 4.473 4.320 -0.003 0.000 0.211 124 A C 1.340 178.908 177.584 -0.027 0.000 1.158 124 A CA 0.916 52.983 52.037 0.050 0.000 0.761 124 A CB -0.504 18.609 19.000 0.188 0.000 0.801 124 A HN 0.590 nan 8.150 nan 0.000 0.473 125 G N -0.767 107.989 108.800 -0.073 0.000 2.160 125 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.251 125 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.251 125 G C 0.720 175.561 174.900 -0.098 0.000 1.008 125 G CA 0.528 45.584 45.100 -0.074 0.000 0.724 125 G HN 0.496 nan 8.290 nan 0.000 0.514 126 L N -0.807 120.309 121.223 -0.179 0.000 2.291 126 L HA 0.174 4.513 4.340 -0.003 0.000 0.214 126 L C 1.680 178.404 176.870 -0.243 0.000 1.120 126 L CA 0.462 55.086 54.840 -0.361 0.000 0.799 126 L CB -0.223 41.489 42.059 -0.577 0.000 0.925 126 L HN 0.258 nan 8.230 nan 0.000 0.446 127 L N 1.115 122.244 121.223 -0.157 0.000 2.385 127 L HA -0.003 4.335 4.340 -0.003 0.000 0.281 127 L C 1.363 178.199 176.870 -0.057 0.000 1.106 127 L CA -0.207 54.570 54.840 -0.105 0.000 0.856 127 L CB 0.909 42.905 42.059 -0.104 0.000 1.186 127 L HN 0.075 nan 8.230 nan 0.000 0.453 128 Q N 2.372 122.154 119.800 -0.029 0.000 2.167 128 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 128 Q C 1.399 177.387 176.000 -0.021 0.000 0.970 128 Q CA 1.736 57.534 55.803 -0.009 0.000 0.855 128 Q CB 0.219 28.960 28.738 0.005 0.000 0.911 128 Q HN 0.645 nan 8.270 nan 0.000 0.438 129 Q N -0.544 119.237 119.800 -0.032 0.000 2.282 129 Q HA 0.189 4.527 4.340 -0.003 0.000 0.206 129 Q C -0.476 175.508 176.000 -0.028 0.000 0.878 129 Q CA 0.019 55.804 55.803 -0.030 0.000 0.944 129 Q CB 0.389 29.106 28.738 -0.036 0.000 1.100 129 Q HN 0.504 nan 8.270 nan 0.000 0.509 130 N N 1.687 120.367 118.700 -0.033 0.000 2.727 130 N HA -0.179 4.559 4.740 -0.003 0.000 0.249 130 N C -1.241 174.259 175.510 -0.016 0.000 1.048 130 N CA 0.602 53.636 53.050 -0.026 0.000 0.714 130 N CB -0.388 38.090 38.487 -0.014 0.000 0.959 130 N HN 0.178 nan 8.380 nan 0.000 0.544 131 K N 0.103 120.483 120.400 -0.033 0.000 2.318 131 K HA 0.865 5.183 4.320 -0.003 0.000 0.249 131 K C -0.470 176.088 176.600 -0.070 0.000 0.942 131 K CA -0.554 55.711 56.287 -0.037 0.000 0.808 131 K CB 2.349 34.824 32.500 -0.042 0.000 1.189 131 K HN 0.146 nan 8.250 nan 0.000 0.428 132 A N 0.927 123.685 122.820 -0.103 0.000 2.533 132 A HA 0.799 5.117 4.320 -0.003 0.000 0.293 132 A C -1.331 176.097 177.584 -0.261 0.000 1.228 132 A CA -0.722 51.191 52.037 -0.206 0.000 0.689 132 A CB 1.263 20.073 19.000 -0.316 0.000 1.303 132 A HN 0.495 nan 8.150 nan 0.000 0.444 133 V N -2.615 117.100 119.914 -0.332 0.000 2.876 133 V HA 0.964 5.082 4.120 -0.003 0.000 0.312 133 V C -0.757 175.086 176.094 -0.418 0.000 1.085 133 V CA -0.658 61.469 62.300 -0.288 0.000 0.945 133 V CB 1.566 33.299 31.823 -0.150 0.000 1.017 133 V HN 1.448 nan 8.190 nan 0.000 0.428 134 M N 3.230 122.625 119.600 -0.341 0.000 2.520 134 M HA 0.650 5.128 4.480 -0.003 0.000 0.280 134 M C -0.840 175.359 176.300 -0.169 0.000 1.232 134 M CA -0.455 54.639 55.300 -0.343 0.000 0.892 134 M CB 1.818 34.146 32.600 -0.453 0.000 1.728 134 M HN 1.172 nan 8.290 nan 0.000 0.475 135 H N 0.014 119.118 119.070 0.056 0.000 2.597 135 H HA 0.523 5.077 4.556 -0.003 0.000 0.370 135 H C 0.887 176.271 175.328 0.093 0.000 1.281 135 H CA -0.069 56.017 56.048 0.063 0.000 1.422 135 H CB -0.040 29.761 29.762 0.065 0.000 1.524 135 H HN 0.676 nan 8.280 nan 0.000 0.607 136 S N -0.258 115.607 115.700 0.276 0.000 2.423 136 S HA -0.252 4.216 4.470 -0.003 0.000 0.231 136 S C 1.868 176.596 174.600 0.212 0.000 1.014 136 S CA 0.848 59.160 58.200 0.188 0.000 0.965 136 S CB -0.771 62.502 63.200 0.122 0.000 0.785 136 S HN 0.694 nan 8.310 nan 0.000 0.495 137 Y N 1.391 121.803 120.300 0.187 0.000 2.181 137 Y HA 0.072 4.620 4.550 -0.003 0.000 0.288 137 Y C 1.174 177.000 175.900 -0.122 0.000 1.146 137 Y CA 1.073 59.141 58.100 -0.052 0.000 1.164 137 Y CB -0.261 38.047 38.460 -0.253 0.000 0.982 137 Y HN 0.313 nan 8.280 nan 0.000 0.515 138 F N -1.215 118.901 119.950 0.277 0.000 2.639 138 F HA 0.382 4.907 4.527 -0.003 0.000 0.302 138 F C 1.902 177.842 175.800 0.234 0.000 1.097 138 F CA 0.055 58.158 58.000 0.171 0.000 1.294 138 F CB -0.597 38.546 39.000 0.238 0.000 1.027 138 F HN 0.071 nan 8.300 nan 0.000 0.550 139 A N -0.543 122.442 122.820 0.275 0.000 1.930 139 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 139 A C 2.061 179.797 177.584 0.252 0.000 1.175 139 A CA 2.038 54.198 52.037 0.206 0.000 0.627 139 A CB -0.937 18.128 19.000 0.109 0.000 0.815 139 A HN 0.470 nan 8.150 nan 0.000 0.443 140 H N -0.533 118.630 119.070 0.156 0.000 2.290 140 H HA -0.127 4.427 4.556 -0.003 0.000 0.298 140 H C 1.809 177.246 175.328 0.182 0.000 1.087 140 H CA 1.970 58.095 56.048 0.129 0.000 1.291 140 H CB -0.287 29.515 29.762 0.066 0.000 1.369 140 H HN 0.309 nan 8.280 nan 0.000 0.492 141 L N -0.495 120.887 121.223 0.265 0.000 2.012 141 L HA -0.125 4.213 4.340 -0.003 0.000 0.210 141 L C 2.204 179.232 176.870 0.263 0.000 1.073 141 L CA 1.800 56.789 54.840 0.249 0.000 0.748 141 L CB -1.138 41.155 42.059 0.390 0.000 0.891 141 L HN 0.372 nan 8.230 nan 0.000 0.431 142 F N 0.318 120.423 119.950 0.260 0.000 2.120 142 F HA -0.167 4.357 4.527 -0.004 0.000 0.300 142 F C 2.215 178.000 175.800 -0.025 0.000 1.095 142 F CA 1.906 59.894 58.000 -0.020 0.000 1.249 142 F CB -0.818 38.039 39.000 -0.238 0.000 0.995 142 F HN 0.180 nan 8.300 nan 0.000 0.480 143 G N -0.405 108.482 108.800 0.145 0.000 2.422 143 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 143 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 143 G C 1.525 176.330 174.900 -0.160 0.000 1.146 143 G CA 0.873 45.970 45.100 -0.005 0.000 0.769 143 G HN 0.321 nan 8.290 nan 0.000 0.547 144 E N 0.511 120.565 120.200 -0.243 0.000 2.072 144 E HA -0.026 4.322 4.350 -0.003 0.000 0.191 144 E C 2.688 179.112 176.600 -0.292 0.000 0.985 144 E CA 0.559 56.813 56.400 -0.244 0.000 0.801 144 E CB -0.342 29.226 29.700 -0.220 0.000 0.750 144 E HN 0.475 nan 8.360 nan 0.000 0.452 145 L N -0.962 120.006 121.223 -0.424 0.000 2.131 145 L HA 0.001 4.340 4.340 -0.003 0.000 0.206 145 L C 0.667 176.866 176.870 -1.118 0.000 1.087 145 L CA 0.597 54.947 54.840 -0.817 0.000 0.767 145 L CB -0.031 41.407 42.059 -1.036 0.000 0.917 145 L HN -0.033 nan 8.230 nan 0.000 0.441 146 F N -0.206 119.480 119.950 -0.440 0.000 2.542 146 F HA 0.315 4.840 4.527 -0.004 0.000 0.323 146 F C -1.671 173.971 175.800 -0.264 0.000 1.411 146 F CA -2.090 55.644 58.000 -0.444 0.000 1.124 146 F CB 0.078 38.576 39.000 -0.837 0.000 1.331 146 F HN -0.151 nan 8.300 nan 0.000 0.560 147 P HA -0.165 nan 4.420 nan 0.000 0.230 147 P C 1.100 178.401 177.300 0.002 0.000 1.158 147 P CA 1.173 64.250 63.100 -0.039 0.000 0.769 147 P CB 0.271 31.933 31.700 -0.064 0.000 0.807 148 E N 0.436 120.640 120.200 0.007 0.000 2.482 148 E HA -0.026 4.323 4.350 -0.003 0.000 0.196 148 E C 0.564 177.186 176.600 0.037 0.000 1.047 148 E CA 0.119 56.529 56.400 0.017 0.000 0.869 148 E CB -0.496 29.209 29.700 0.009 0.000 0.836 148 E HN 0.335 nan 8.360 nan 0.000 0.520 149 I N 2.207 122.821 120.570 0.074 0.000 2.321 149 I HA 0.222 4.390 4.170 -0.003 0.000 0.291 149 I C 0.392 176.586 176.117 0.129 0.000 0.998 149 I CA -0.696 60.669 61.300 0.108 0.000 1.227 149 I CB 1.303 39.408 38.000 0.175 0.000 1.368 149 I HN -0.037 nan 8.210 nan 0.000 0.466 150 M N 7.297 126.936 119.600 0.065 0.000 2.184 150 M HA 0.302 4.780 4.480 -0.003 0.000 0.351 150 M C -0.868 175.444 176.300 0.019 0.000 1.395 150 M CA -0.243 55.082 55.300 0.041 0.000 1.117 150 M CB 0.493 33.100 32.600 0.012 0.000 1.708 150 M HN 0.493 nan 8.290 nan 0.000 0.468 151 L N 6.334 127.564 121.223 0.012 0.000 2.319 151 L HA 0.220 4.558 4.340 -0.003 0.000 0.280 151 L C -0.177 176.661 176.870 -0.053 0.000 1.099 151 L CA -0.429 54.372 54.840 -0.065 0.000 0.828 151 L CB 0.979 42.997 42.059 -0.069 0.000 1.150 151 L HN 0.680 nan 8.230 nan 0.000 0.442 152 M N 3.134 122.689 119.600 -0.075 0.000 2.261 152 M HA 0.068 4.546 4.480 -0.003 0.000 0.349 152 M C 1.112 177.384 176.300 -0.047 0.000 1.305 152 M CA 0.116 55.385 55.300 -0.052 0.000 1.240 152 M CB 0.196 32.763 32.600 -0.056 0.000 1.394 152 M HN 0.523 nan 8.290 nan 0.000 0.438 153 T N 1.181 115.718 114.554 -0.029 0.000 3.085 153 T HA 0.024 4.372 4.350 -0.003 0.000 0.263 153 T C 0.925 175.618 174.700 -0.012 0.000 1.127 153 T CA 1.269 63.357 62.100 -0.020 0.000 1.103 153 T CB 0.127 68.992 68.868 -0.005 0.000 0.921 153 T HN 0.647 nan 8.240 nan 0.000 0.510 154 E N 0.417 120.609 120.200 -0.014 0.000 2.499 154 E HA 0.221 4.569 4.350 -0.003 0.000 0.199 154 E C 0.003 176.597 176.600 -0.011 0.000 1.016 154 E CA -0.139 56.256 56.400 -0.008 0.000 0.933 154 E CB 0.683 30.380 29.700 -0.006 0.000 1.050 154 E HN 0.515 nan 8.360 nan 0.000 0.462 155 Q N -0.102 119.687 119.800 -0.019 0.000 2.387 155 Q HA 0.366 4.704 4.340 -0.003 0.000 0.273 155 Q C 0.118 176.108 176.000 -0.017 0.000 1.089 155 Q CA -0.464 55.328 55.803 -0.018 0.000 0.824 155 Q CB 1.885 30.607 28.738 -0.027 0.000 1.367 155 Q HN -0.084 nan 8.270 nan 0.000 0.443 156 K N -0.173 120.223 120.400 -0.006 0.000 2.355 156 K HA 0.408 4.726 4.320 -0.003 0.000 0.198 156 K C -0.391 176.215 176.600 0.010 0.000 1.039 156 K CA 0.111 56.399 56.287 0.002 0.000 1.075 156 K CB 1.252 33.755 32.500 0.005 0.000 0.870 156 K HN 0.501 nan 8.250 nan 0.000 0.540 157 A N 1.050 123.874 122.820 0.007 0.000 2.587 157 A HA 0.780 5.098 4.320 -0.003 0.000 0.293 157 A C -1.976 175.606 177.584 -0.005 0.000 1.087 157 A CA -0.676 51.374 52.037 0.022 0.000 0.692 157 A CB 1.476 20.511 19.000 0.058 0.000 1.291 157 A HN 0.121 nan 8.150 nan 0.000 0.407 158 L N 0.878 122.095 121.223 -0.011 0.000 2.545 158 L HA 0.746 5.084 4.340 -0.003 0.000 0.258 158 L C -2.036 174.786 176.870 -0.080 0.000 0.942 158 L CA -0.546 54.265 54.840 -0.049 0.000 0.855 158 L CB 1.628 43.644 42.059 -0.072 0.000 1.374 158 L HN 0.686 nan 8.230 nan 0.000 0.411 159 I N 3.402 123.894 120.570 -0.130 0.000 2.465 159 I HA 0.434 4.602 4.170 -0.003 0.000 0.291 159 I C -1.361 174.620 176.117 -0.227 0.000 1.014 159 I CA -0.376 60.763 61.300 -0.269 0.000 1.093 159 I CB 1.891 39.681 38.000 -0.351 0.000 1.267 159 I HN 0.488 nan 8.210 nan 0.000 0.431 160 D N 5.268 125.521 120.400 -0.244 0.000 2.358 160 D HA 0.484 5.123 4.640 -0.003 0.000 0.253 160 D C 0.428 176.639 176.300 -0.148 0.000 1.288 160 D CA 0.567 54.474 54.000 -0.155 0.000 0.950 160 D CB 1.174 41.906 40.800 -0.113 0.000 1.197 160 D HN 0.820 nan 8.370 nan 0.000 0.550 161 G N 4.546 113.262 108.800 -0.139 0.000 2.565 161 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.295 161 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.295 161 G C 0.723 175.538 174.900 -0.141 0.000 1.165 161 G CA 0.039 45.083 45.100 -0.094 0.000 0.977 161 G HN 0.525 nan 8.290 nan 0.000 0.546 162 N N 0.783 119.463 118.700 -0.033 0.000 2.276 162 N HA 0.310 5.048 4.740 -0.003 0.000 0.212 162 N C -0.053 175.505 175.510 0.080 0.000 1.127 162 N CA 0.523 53.594 53.050 0.036 0.000 0.834 162 N CB 0.677 39.233 38.487 0.115 0.000 1.014 162 N HN 0.381 nan 8.380 nan 0.000 0.491 163 V N 1.539 121.401 119.914 -0.087 0.000 2.398 163 V HA 0.337 4.455 4.120 -0.003 0.000 0.286 163 V C -0.759 175.229 176.094 -0.178 0.000 1.026 163 V CA -0.634 61.644 62.300 -0.036 0.000 0.868 163 V CB 0.755 32.521 31.823 -0.095 0.000 0.982 163 V HN 0.048 nan 8.190 nan 0.000 0.443 164 Y N 5.028 125.312 120.300 -0.027 0.000 2.328 164 Y HA 0.659 5.208 4.550 -0.002 0.000 0.336 164 Y C -0.062 175.822 175.900 -0.026 0.000 0.960 164 Y CA -0.750 57.340 58.100 -0.017 0.000 1.134 164 Y CB 1.609 40.070 38.460 0.001 0.000 1.166 164 Y HN 0.413 nan 8.280 nan 0.000 0.464 165 L N 3.003 124.277 121.223 0.084 0.000 2.322 165 L HA 0.623 4.962 4.340 -0.003 0.000 0.281 165 L C -0.212 176.701 176.870 0.072 0.000 1.014 165 L CA -0.692 54.172 54.840 0.039 0.000 0.815 165 L CB 1.951 43.985 42.059 -0.042 0.000 1.247 165 L HN 0.538 nan 8.230 nan 0.000 0.421 166 S N 0.627 116.388 115.700 0.102 0.000 2.789 166 S HA 0.250 4.719 4.470 -0.003 0.000 0.286 166 S C 0.710 175.439 174.600 0.216 0.000 1.153 166 S CA -0.538 57.773 58.200 0.186 0.000 1.084 166 S CB 1.541 64.947 63.200 0.343 0.000 1.036 166 S HN 0.642 nan 8.310 nan 0.000 0.484 167 S N 3.676 119.447 115.700 0.119 0.000 2.365 167 S HA 0.089 4.557 4.470 -0.003 0.000 0.225 167 S C 1.624 176.380 174.600 0.259 0.000 1.039 167 S CA 1.358 59.637 58.200 0.133 0.000 1.033 167 S CB -1.135 62.113 63.200 0.080 0.000 0.887 167 S HN 1.573 nan 8.310 nan 0.000 0.447 168 G N 1.612 110.456 108.800 0.073 0.000 2.583 168 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.292 168 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.292 168 G C -1.639 173.216 174.900 -0.076 0.000 1.203 168 G CA 0.331 45.319 45.100 -0.187 0.000 0.987 168 G HN 0.403 nan 8.290 nan 0.000 0.554 169 P HA 0.119 nan 4.420 nan 0.000 0.227 169 P C 0.873 177.825 177.300 -0.579 0.000 1.161 169 P CA 1.755 64.621 63.100 -0.390 0.000 0.788 169 P CB 0.014 31.299 31.700 -0.691 0.000 0.822 170 Y N -1.149 119.109 120.300 -0.070 0.000 2.444 170 Y HA 0.288 4.836 4.550 -0.003 0.000 0.252 170 Y C 1.279 177.068 175.900 -0.185 0.000 1.091 170 Y CA -0.151 57.930 58.100 -0.033 0.000 1.276 170 Y CB 0.139 38.592 38.460 -0.012 0.000 1.170 170 Y HN -0.166 nan 8.280 nan 0.000 0.517 171 S N 0.862 116.371 115.700 -0.318 0.000 2.420 171 S HA 0.277 4.745 4.470 -0.003 0.000 0.313 171 S C -0.260 174.015 174.600 -0.542 0.000 1.079 171 S CA -0.367 57.671 58.200 -0.269 0.000 1.104 171 S CB -0.068 63.058 63.200 -0.122 0.000 0.969 171 S HN 0.341 nan 8.310 nan 0.000 0.471 172 H N 3.111 122.220 119.070 0.066 0.000 2.575 172 H HA 0.265 4.819 4.556 -0.003 0.000 0.256 172 H C 1.238 176.606 175.328 0.067 0.000 1.162 172 H CA -0.213 55.872 56.048 0.062 0.000 0.969 172 H CB 0.276 30.074 29.762 0.061 0.000 1.796 172 H HN 0.487 nan 8.280 nan 0.000 0.607 173 S N 0.855 116.621 115.700 0.110 0.000 2.359 173 S HA -0.201 4.267 4.470 -0.003 0.000 0.224 173 S C 2.411 177.073 174.600 0.104 0.000 1.035 173 S CA 1.754 60.017 58.200 0.105 0.000 1.018 173 S CB 0.030 63.271 63.200 0.068 0.000 0.876 173 S HN 0.630 nan 8.310 nan 0.000 0.448 174 S N 1.451 117.204 115.700 0.088 0.000 2.368 174 S HA -0.062 4.406 4.470 -0.003 0.000 0.225 174 S C 1.906 176.572 174.600 0.111 0.000 1.030 174 S CA 1.217 59.469 58.200 0.087 0.000 0.999 174 S CB -0.791 62.450 63.200 0.068 0.000 0.844 174 S HN 0.268 nan 8.310 nan 0.000 0.459 175 V N 1.823 121.818 119.914 0.134 0.000 2.307 175 V HA -0.114 4.004 4.120 -0.003 0.000 0.245 175 V C 2.784 178.932 176.094 0.089 0.000 1.045 175 V CA 1.920 64.309 62.300 0.148 0.000 1.024 175 V CB -0.709 31.216 31.823 0.171 0.000 0.651 175 V HN 0.422 nan 8.190 nan 0.000 0.449 176 M N -0.621 119.040 119.600 0.100 0.000 2.117 176 M HA -0.121 4.357 4.480 -0.003 0.000 0.262 176 M C 2.116 178.473 176.300 0.094 0.000 1.065 176 M CA 1.741 57.092 55.300 0.085 0.000 1.114 176 M CB -1.246 31.426 32.600 0.121 0.000 1.361 176 M HN 0.252 nan 8.290 nan 0.000 0.408 177 L N -0.952 120.337 121.223 0.110 0.000 2.141 177 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 177 L C 2.382 179.310 176.870 0.096 0.000 1.094 177 L CA 0.874 55.782 54.840 0.114 0.000 0.763 177 L CB -0.633 41.492 42.059 0.111 0.000 0.908 177 L HN 0.227 nan 8.230 nan 0.000 0.437 178 E N 0.920 121.174 120.200 0.090 0.000 2.058 178 E HA -0.220 4.129 4.350 -0.003 0.000 0.194 178 E C 2.125 178.757 176.600 0.054 0.000 0.997 178 E CA 1.424 57.878 56.400 0.091 0.000 0.801 178 E CB -0.027 29.767 29.700 0.156 0.000 0.746 178 E HN 0.203 nan 8.360 nan 0.000 0.450 179 I N 0.210 120.783 120.570 0.006 0.000 2.226 179 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 179 I C 2.353 178.529 176.117 0.098 0.000 1.100 179 I CA 0.766 62.056 61.300 -0.016 0.000 1.374 179 I CB -1.151 36.802 38.000 -0.079 0.000 1.057 179 I HN 0.069 nan 8.210 nan 0.000 0.413 180 V N 0.900 120.890 119.914 0.126 0.000 2.287 180 V HA -0.309 3.809 4.120 -0.003 0.000 0.248 180 V C 2.594 178.782 176.094 0.157 0.000 1.053 180 V CA 2.197 64.624 62.300 0.212 0.000 1.027 180 V CB -0.700 31.262 31.823 0.231 0.000 0.646 180 V HN 0.471 nan 8.190 nan 0.000 0.447 181 E N -0.084 120.170 120.200 0.090 0.000 2.077 181 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 181 E C 2.197 178.777 176.600 -0.033 0.000 0.989 181 E CA 1.407 57.837 56.400 0.050 0.000 0.800 181 E CB -0.098 29.624 29.700 0.036 0.000 0.746 181 E HN 0.699 nan 8.360 nan 0.000 0.452 182 E N -0.656 119.483 120.200 -0.102 0.000 2.070 182 E HA -0.221 4.127 4.350 -0.003 0.000 0.197 182 E C 1.844 178.186 176.600 -0.430 0.000 1.004 182 E CA 1.515 57.748 56.400 -0.278 0.000 0.805 182 E CB -0.128 29.335 29.700 -0.394 0.000 0.744 182 E HN 0.446 nan 8.360 nan 0.000 0.451 183 Y N -1.788 118.309 120.300 -0.338 0.000 2.397 183 Y HA -0.001 4.548 4.550 -0.003 0.000 0.292 183 Y C 1.547 177.048 175.900 -0.665 0.000 1.115 183 Y CA 0.593 58.313 58.100 -0.633 0.000 1.208 183 Y CB 0.321 38.130 38.460 -1.084 0.000 1.046 183 Y HN 0.008 nan 8.280 nan 0.000 0.552 184 F N -1.217 118.748 119.950 0.026 0.000 2.746 184 F HA 0.515 5.041 4.527 -0.003 0.000 0.313 184 F C 1.231 177.034 175.800 0.005 0.000 1.095 184 F CA 0.181 58.169 58.000 -0.019 0.000 1.224 184 F CB 0.232 39.207 39.000 -0.040 0.000 1.060 184 F HN -0.042 nan 8.300 nan 0.000 0.584 185 G N 0.651 109.530 108.800 0.131 0.000 2.655 185 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.680 185 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.680 185 G C 0.531 175.473 174.900 0.070 0.000 1.302 185 G CA -0.325 44.819 45.100 0.074 0.000 0.872 185 G HN 0.086 nan 8.290 nan 0.000 0.540 186 K N -1.116 119.284 120.400 -0.001 0.000 2.057 186 K HA -0.088 4.231 4.320 -0.003 0.000 0.206 186 K C 2.152 178.754 176.600 0.003 0.000 1.050 186 K CA 1.540 57.805 56.287 -0.037 0.000 0.935 186 K CB -0.199 32.219 32.500 -0.136 0.000 0.715 186 K HN 0.567 nan 8.250 nan 0.000 0.439 187 H N 0.413 119.503 119.070 0.033 0.000 2.321 187 H HA -0.058 4.496 4.556 -0.003 0.000 0.300 187 H C 2.129 177.463 175.328 0.010 0.000 1.087 187 H CA 1.558 57.612 56.048 0.010 0.000 1.319 187 H CB -0.402 29.362 29.762 0.003 0.000 1.379 187 H HN 0.159 nan 8.280 nan 0.000 0.501 188 T N 1.119 115.784 114.554 0.184 0.000 2.720 188 T HA -0.169 4.179 4.350 -0.003 0.000 0.268 188 T C 2.143 176.948 174.700 0.176 0.000 1.037 188 T CA 1.306 63.504 62.100 0.162 0.000 1.144 188 T CB 0.019 68.993 68.868 0.176 0.000 0.864 188 T HN 0.320 nan 8.240 nan 0.000 0.444 189 R N 1.178 121.773 120.500 0.158 0.000 2.091 189 R HA -0.120 4.218 4.340 -0.003 0.000 0.238 189 R C 1.938 178.310 176.300 0.119 0.000 1.136 189 R CA 1.573 57.758 56.100 0.141 0.000 0.959 189 R CB -0.375 29.988 30.300 0.105 0.000 0.856 189 R HN 0.314 nan 8.270 nan 0.000 0.437 190 N N 0.810 119.565 118.700 0.093 0.000 2.188 190 N HA -0.107 4.631 4.740 -0.003 0.000 0.184 190 N C 1.923 177.454 175.510 0.035 0.000 1.018 190 N CA 0.898 53.990 53.050 0.069 0.000 0.858 190 N CB -0.260 38.274 38.487 0.079 0.000 0.989 190 N HN 0.217 nan 8.380 nan 0.000 0.426 191 L N 0.366 121.573 121.223 -0.027 0.000 2.046 191 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 191 L C 2.445 179.295 176.870 -0.033 0.000 1.077 191 L CA 1.438 56.129 54.840 -0.249 0.000 0.747 191 L CB -0.912 40.735 42.059 -0.686 0.000 0.896 191 L HN 0.196 nan 8.230 nan 0.000 0.432 192 G N -0.105 108.842 108.800 0.245 0.000 2.491 192 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.218 192 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.218 192 G C 1.348 176.444 174.900 0.326 0.000 1.180 192 G CA 1.335 46.687 45.100 0.420 0.000 0.774 192 G HN 0.406 nan 8.290 nan 0.000 0.562 193 N N -0.175 118.640 118.700 0.190 0.000 2.149 193 N HA -0.128 4.611 4.740 -0.003 0.000 0.188 193 N C 2.197 177.771 175.510 0.107 0.000 1.019 193 N CA 1.729 54.857 53.050 0.130 0.000 0.857 193 N CB -0.216 38.323 38.487 0.088 0.000 0.997 193 N HN 0.358 nan 8.380 nan 0.000 0.426 194 Q N -0.761 119.099 119.800 0.100 0.000 2.083 194 Q HA -0.007 4.331 4.340 -0.003 0.000 0.198 194 Q C 1.696 177.767 176.000 0.118 0.000 0.969 194 Q CA 1.174 57.017 55.803 0.066 0.000 0.838 194 Q CB -0.550 28.195 28.738 0.012 0.000 0.900 194 Q HN 0.501 nan 8.270 nan 0.000 0.436 195 F N 0.149 120.138 119.950 0.065 0.000 2.154 195 F HA -0.162 4.363 4.527 -0.003 0.000 0.301 195 F C 1.218 177.074 175.800 0.093 0.000 1.087 195 F CA 1.379 59.458 58.000 0.133 0.000 1.274 195 F CB -0.112 39.076 39.000 0.313 0.000 1.009 195 F HN 0.113 nan 8.300 nan 0.000 0.485 196 L N -0.168 121.025 121.223 -0.050 0.000 2.554 196 L HA 0.032 4.370 4.340 -0.003 0.000 0.226 196 L C 1.078 177.872 176.870 -0.127 0.000 1.137 196 L CA 0.578 55.307 54.840 -0.184 0.000 0.863 196 L CB -0.722 41.338 42.059 0.001 0.000 0.985 196 L HN 0.040 nan 8.230 nan 0.000 0.451 197 S N 0.707 116.363 115.700 -0.072 0.000 3.477 197 S HA -0.175 4.293 4.470 -0.003 0.000 0.371 197 S C 0.865 175.445 174.600 -0.033 0.000 0.965 197 S CA 0.811 58.982 58.200 -0.048 0.000 1.239 197 S CB -1.505 61.652 63.200 -0.072 0.000 0.918 197 S HN 0.741 nan 8.310 nan 0.000 0.498 198 T N 0.000 114.547 114.554 -0.011 0.000 3.816 198 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 198 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 198 T CB 0.000 68.877 68.868 0.015 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658