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 1pl4_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYFLQYK NVRPDYLKAI WNVINWENVT ERYMAC 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 0.000 176.478 176.600 -0.204 0.000 0.988 1 K CA 0.000 56.207 56.287 -0.134 0.000 0.838 1 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 2 H N 0.704 119.762 119.070 -0.020 0.000 2.629 2 H HA 0.407 4.963 4.556 0.000 0.000 0.357 2 H C -0.303 174.974 175.328 -0.085 0.000 1.121 2 H CA 0.118 56.140 56.048 -0.043 0.000 1.406 2 H CB 1.481 31.156 29.762 -0.145 0.000 1.456 2 H HN 0.397 nan 8.280 nan 0.000 0.579 3 S N 1.538 117.277 115.700 0.065 0.000 2.568 3 S HA 0.179 4.649 4.470 -0.000 0.000 0.293 3 S C -0.411 174.193 174.600 0.007 0.000 1.089 3 S CA -0.822 57.384 58.200 0.010 0.000 0.945 3 S CB 2.114 65.332 63.200 0.030 0.000 1.077 3 S HN 0.388 nan 8.310 nan 0.000 0.485 4 L N 5.471 126.645 121.223 -0.082 0.000 2.500 4 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 4 L C -2.069 174.816 176.870 0.024 0.000 1.149 4 L CA -0.911 53.839 54.840 -0.151 0.000 0.897 4 L CB -0.166 41.728 42.059 -0.274 0.000 1.178 4 L HN 0.346 nan 8.230 nan 0.000 0.473 5 P HA 0.109 nan 4.420 nan 0.000 0.272 5 P C -1.029 176.386 177.300 0.191 0.000 1.223 5 P CA -0.364 62.862 63.100 0.210 0.000 0.784 5 P CB 0.548 32.450 31.700 0.336 0.000 0.923 6 D N 1.126 121.568 120.400 0.070 0.000 2.372 6 D HA 0.154 4.794 4.640 -0.000 0.000 0.243 6 D C 0.661 176.825 176.300 -0.226 0.000 1.121 6 D CA -0.006 53.958 54.000 -0.060 0.000 0.898 6 D CB 0.631 41.379 40.800 -0.086 0.000 1.202 6 D HN 0.243 nan 8.370 nan 0.000 0.428 7 L N 2.661 123.543 121.223 -0.569 0.000 2.452 7 L HA 0.096 4.436 4.340 -0.000 0.000 0.267 7 L C -1.084 175.391 176.870 -0.658 0.000 1.188 7 L CA -1.336 53.025 54.840 -0.799 0.000 0.821 7 L CB 0.205 41.569 42.059 -1.158 0.000 1.102 7 L HN 0.230 nan 8.230 nan 0.000 0.470 8 P HA -0.004 nan 4.420 nan 0.000 0.237 8 P C -1.180 175.942 177.300 -0.298 0.000 1.178 8 P CA 0.873 63.737 63.100 -0.393 0.000 0.766 8 P CB 0.097 31.721 31.700 -0.126 0.000 0.876 9 Y N -4.178 116.041 120.300 -0.134 0.000 2.689 9 Y HA 0.626 5.176 4.550 -0.000 0.000 0.333 9 Y C -0.400 175.378 175.900 -0.204 0.000 1.190 9 Y CA -1.958 56.067 58.100 -0.125 0.000 1.063 9 Y CB -0.143 38.273 38.460 -0.073 0.000 1.294 9 Y HN -0.417 nan 8.280 nan 0.000 0.466 10 D N -0.061 120.370 120.400 0.052 0.000 2.344 10 D HA 0.082 4.722 4.640 -0.000 0.000 0.244 10 D C 0.528 176.844 176.300 0.026 0.000 1.134 10 D CA 0.067 54.015 54.000 -0.086 0.000 0.930 10 D CB 0.513 41.293 40.800 -0.034 0.000 1.175 10 D HN 0.634 nan 8.370 nan 0.000 0.437 11 Y N 0.256 120.568 120.300 0.020 0.000 2.384 11 Y HA -0.038 4.511 4.550 -0.000 0.000 0.289 11 Y C 2.278 178.216 175.900 0.064 0.000 1.152 11 Y CA 1.172 59.293 58.100 0.035 0.000 1.258 11 Y CB -0.293 38.174 38.460 0.012 0.000 0.979 11 Y HN 0.455 nan 8.280 nan 0.000 0.549 12 G N -1.683 107.226 108.800 0.183 0.000 3.233 12 G HA2 0.251 4.211 3.960 -0.000 0.000 0.234 12 G HA3 0.251 4.211 3.960 -0.000 0.000 0.234 12 G C 1.631 176.575 174.900 0.072 0.000 1.137 12 G CA 0.426 45.596 45.100 0.116 0.000 0.763 12 G HN 0.374 nan 8.290 nan 0.000 0.549 13 A N 0.438 123.302 122.820 0.074 0.000 2.066 13 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 13 A C 1.924 179.480 177.584 -0.047 0.000 1.157 13 A CA 0.553 52.595 52.037 0.009 0.000 0.670 13 A CB -0.135 18.876 19.000 0.018 0.000 0.804 13 A HN 0.361 nan 8.150 nan 0.000 0.453 14 L N 0.049 121.252 121.223 -0.035 0.000 2.628 14 L HA 0.127 4.467 4.340 -0.000 0.000 0.229 14 L C -0.017 176.898 176.870 0.076 0.000 1.137 14 L CA -0.394 54.444 54.840 -0.003 0.000 0.909 14 L CB -0.195 41.846 42.059 -0.030 0.000 1.137 14 L HN 0.234 nan 8.230 nan 0.000 0.470 15 E N 2.282 122.499 120.200 0.028 0.000 2.415 15 E HA 0.006 4.356 4.350 -0.000 0.000 0.262 15 E C -1.477 175.027 176.600 -0.161 0.000 1.038 15 E CA -0.881 55.499 56.400 -0.034 0.000 0.921 15 E CB 0.662 30.348 29.700 -0.023 0.000 0.950 15 E HN 0.046 nan 8.360 nan 0.000 0.438 16 P HA 0.060 nan 4.420 nan 0.000 0.261 16 P C 0.494 177.687 177.300 -0.179 0.000 1.352 16 P CA 0.407 63.362 63.100 -0.241 0.000 0.891 16 P CB 0.278 31.840 31.700 -0.230 0.000 1.383 17 H N 0.414 119.551 119.070 0.111 0.000 2.372 17 H HA 0.191 4.747 4.556 0.000 0.000 0.301 17 H C 0.945 176.439 175.328 0.276 0.000 1.065 17 H CA 0.817 56.973 56.048 0.180 0.000 1.364 17 H CB 0.312 30.136 29.762 0.104 0.000 1.406 17 H HN 0.214 nan 8.280 nan 0.000 0.521 18 I N 2.962 123.720 120.570 0.313 0.000 2.439 18 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 18 I C -0.137 176.095 176.117 0.191 0.000 1.021 18 I CA -1.039 60.450 61.300 0.316 0.000 1.091 18 I CB 1.699 39.911 38.000 0.353 0.000 1.242 18 I HN 0.111 nan 8.210 nan 0.000 0.439 19 N N 5.261 124.042 118.700 0.136 0.000 2.317 19 N HA 0.250 4.990 4.740 -0.000 0.000 0.245 19 N C 0.927 176.496 175.510 0.098 0.000 1.294 19 N CA -0.059 53.036 53.050 0.074 0.000 0.924 19 N CB 0.765 39.261 38.487 0.014 0.000 1.186 19 N HN 0.624 nan 8.380 nan 0.000 0.495 20 A N -0.525 122.341 122.820 0.075 0.000 1.930 20 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 20 A C 2.095 179.701 177.584 0.036 0.000 1.175 20 A CA 1.593 53.685 52.037 0.091 0.000 0.627 20 A CB -1.027 18.025 19.000 0.087 0.000 0.815 20 A HN 0.861 nan 8.150 nan 0.000 0.443 21 Q N -0.391 119.419 119.800 0.017 0.000 2.079 21 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 21 Q C 1.933 177.930 176.000 -0.004 0.000 0.974 21 Q CA 1.592 57.386 55.803 -0.015 0.000 0.840 21 Q CB -0.241 28.492 28.738 -0.008 0.000 0.898 21 Q HN 0.704 nan 8.270 nan 0.000 0.430 22 I N 0.292 120.891 120.570 0.048 0.000 2.127 22 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 22 I C 2.389 178.601 176.117 0.159 0.000 1.075 22 I CA 0.995 62.353 61.300 0.096 0.000 1.334 22 I CB -0.243 37.842 38.000 0.141 0.000 1.040 22 I HN 0.351 nan 8.210 nan 0.000 0.405 23 M N -0.219 119.485 119.600 0.174 0.000 2.117 23 M HA -0.264 4.216 4.480 -0.000 0.000 0.262 23 M C 2.371 178.633 176.300 -0.063 0.000 1.065 23 M CA 1.805 57.234 55.300 0.215 0.000 1.114 23 M CB -1.273 31.490 32.600 0.272 0.000 1.361 23 M HN 0.332 nan 8.290 nan 0.000 0.408 24 Q N 0.586 120.137 119.800 -0.416 0.000 2.050 24 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 24 Q C 2.101 177.855 176.000 -0.411 0.000 0.980 24 Q CA 1.481 56.667 55.803 -1.028 0.000 0.840 24 Q CB -0.086 28.184 28.738 -0.779 0.000 0.898 24 Q HN 0.483 nan 8.270 nan 0.000 0.424 25 L N -0.715 120.414 121.223 -0.156 0.000 2.046 25 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 25 L C 2.524 179.437 176.870 0.072 0.000 1.077 25 L CA 1.652 56.462 54.840 -0.049 0.000 0.747 25 L CB -0.601 41.440 42.059 -0.030 0.000 0.896 25 L HN 0.442 nan 8.230 nan 0.000 0.432 26 H N -1.558 117.547 119.070 0.059 0.000 2.352 26 H HA -0.261 4.295 4.556 -0.000 0.000 0.299 26 H C 2.385 177.921 175.328 0.347 0.000 1.097 26 H CA 1.855 58.035 56.048 0.221 0.000 1.311 26 H CB 0.298 30.357 29.762 0.495 0.000 1.377 26 H HN 0.359 nan 8.280 nan 0.000 0.504 27 H N -0.486 118.725 119.070 0.236 0.000 2.329 27 H HA -0.032 4.524 4.556 -0.000 0.000 0.306 27 H C 2.455 177.830 175.328 0.080 0.000 1.062 27 H CA 1.888 58.005 56.048 0.116 0.000 1.364 27 H CB -0.140 29.509 29.762 -0.189 0.000 1.409 27 H HN 0.267 nan 8.280 nan 0.000 0.519 28 S N -0.793 114.865 115.700 -0.069 0.000 2.496 28 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 28 S C 1.460 175.982 174.600 -0.129 0.000 0.996 28 S CA 0.156 58.270 58.200 -0.144 0.000 0.927 28 S CB 0.252 63.446 63.200 -0.011 0.000 0.774 28 S HN 0.235 nan 8.310 nan 0.000 0.524 29 K N 0.436 120.783 120.400 -0.088 0.000 2.312 29 K HA 0.260 4.580 4.320 -0.000 0.000 0.206 29 K C 1.886 178.390 176.600 -0.161 0.000 1.121 29 K CA 0.836 57.058 56.287 -0.108 0.000 0.923 29 K CB -1.030 31.423 32.500 -0.078 0.000 1.162 29 K HN 0.445 nan 8.250 nan 0.000 0.478 30 H N 0.738 119.683 119.070 -0.209 0.000 2.299 30 H HA -0.026 4.530 4.556 0.000 0.000 0.302 30 H C 2.169 177.216 175.328 -0.469 0.000 1.078 30 H CA 2.306 58.117 56.048 -0.394 0.000 1.323 30 H CB 0.036 29.544 29.762 -0.423 0.000 1.381 30 H HN 0.375 nan 8.280 nan 0.000 0.498 31 H N -0.777 118.168 119.070 -0.208 0.000 2.395 31 H HA -0.041 4.515 4.556 0.000 0.000 0.299 31 H C 2.199 177.433 175.328 -0.157 0.000 1.070 31 H CA 0.609 56.565 56.048 -0.154 0.000 1.356 31 H CB 0.057 29.899 29.762 0.134 0.000 1.401 31 H HN 0.469 nan 8.280 nan 0.000 0.524 32 A N 1.206 123.932 122.820 -0.157 0.000 1.917 32 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 32 A C 2.561 180.036 177.584 -0.183 0.000 1.182 32 A CA 1.688 53.594 52.037 -0.218 0.000 0.633 32 A CB -1.108 17.764 19.000 -0.213 0.000 0.819 32 A HN 0.614 nan 8.150 nan 0.000 0.448 33 A N -1.479 121.179 122.820 -0.270 0.000 1.930 33 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 33 A C 2.048 179.511 177.584 -0.201 0.000 1.175 33 A CA 1.492 53.365 52.037 -0.275 0.000 0.627 33 A CB -0.742 18.021 19.000 -0.395 0.000 0.815 33 A HN 0.551 nan 8.150 nan 0.000 0.443 34 Y N 0.026 120.240 120.300 -0.142 0.000 2.128 34 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 34 Y C 2.650 178.501 175.900 -0.081 0.000 1.154 34 Y CA 0.941 58.975 58.100 -0.109 0.000 1.149 34 Y CB -1.159 37.245 38.460 -0.093 0.000 0.976 34 Y HN 0.087 nan 8.280 nan 0.000 0.505 35 V N 0.682 120.627 119.914 0.052 0.000 2.255 35 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 35 V C 2.092 178.147 176.094 -0.066 0.000 1.051 35 V CA 2.144 64.370 62.300 -0.123 0.000 1.018 35 V CB -0.663 31.030 31.823 -0.217 0.000 0.641 35 V HN 0.433 nan 8.190 nan 0.000 0.445 36 N N 0.793 119.460 118.700 -0.055 0.000 2.084 36 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 36 N C 1.644 177.155 175.510 0.002 0.000 1.030 36 N CA 1.932 54.962 53.050 -0.033 0.000 0.849 36 N CB -0.709 37.748 38.487 -0.050 0.000 1.012 36 N HN 0.639 nan 8.380 nan 0.000 0.423 37 N N 0.361 119.073 118.700 0.019 0.000 2.331 37 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 37 N C 1.669 177.218 175.510 0.065 0.000 1.019 37 N CA 0.166 53.250 53.050 0.057 0.000 0.881 37 N CB -0.023 38.522 38.487 0.096 0.000 0.972 37 N HN 0.078 nan 8.380 nan 0.000 0.435 38 L N 1.258 122.507 121.223 0.043 0.000 2.093 38 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 38 L C 1.530 178.438 176.870 0.063 0.000 1.085 38 L CA 1.597 56.451 54.840 0.023 0.000 0.755 38 L CB -0.490 41.522 42.059 -0.078 0.000 0.904 38 L HN 0.098 nan 8.230 nan 0.000 0.435 39 N N -0.328 118.415 118.700 0.072 0.000 2.120 39 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 39 N C 1.886 177.442 175.510 0.077 0.000 1.024 39 N CA 1.777 54.886 53.050 0.100 0.000 0.852 39 N CB -0.453 38.074 38.487 0.065 0.000 1.003 39 N HN 0.303 nan 8.380 nan 0.000 0.424 40 V N 1.039 120.989 119.914 0.060 0.000 2.295 40 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 40 V C 2.264 178.404 176.094 0.076 0.000 1.049 40 V CA 1.807 64.142 62.300 0.058 0.000 1.024 40 V CB -0.985 30.867 31.823 0.048 0.000 0.648 40 V HN 0.333 nan 8.190 nan 0.000 0.447 41 T N -0.521 114.085 114.554 0.086 0.000 2.708 41 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 41 T C 1.843 176.621 174.700 0.130 0.000 1.037 41 T CA 1.697 63.861 62.100 0.107 0.000 1.146 41 T CB -0.260 68.670 68.868 0.104 0.000 0.865 41 T HN 0.572 nan 8.240 nan 0.000 0.435 42 E N 0.567 120.835 120.200 0.114 0.000 2.085 42 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 42 E C 2.305 178.986 176.600 0.135 0.000 0.994 42 E CA 1.125 57.599 56.400 0.122 0.000 0.801 42 E CB -0.115 29.661 29.700 0.127 0.000 0.743 42 E HN 0.614 nan 8.360 nan 0.000 0.453 43 E N 0.972 121.235 120.200 0.105 0.000 2.051 43 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 43 E C 1.868 178.523 176.600 0.091 0.000 0.991 43 E CA 1.080 57.531 56.400 0.085 0.000 0.799 43 E CB 0.220 29.956 29.700 0.060 0.000 0.748 43 E HN -0.046 nan 8.360 nan 0.000 0.449 44 K N -0.140 120.318 120.400 0.096 0.000 2.148 44 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 44 K C 2.010 178.667 176.600 0.094 0.000 1.050 44 K CA 0.990 57.324 56.287 0.078 0.000 0.942 44 K CB -0.507 32.036 32.500 0.072 0.000 0.724 44 K HN 0.328 nan 8.250 nan 0.000 0.446 45 Y N 2.052 122.371 120.300 0.032 0.000 2.263 45 Y HA -0.212 4.338 4.550 0.000 0.000 0.292 45 Y C 2.671 178.587 175.900 0.026 0.000 1.130 45 Y CA 1.532 59.650 58.100 0.030 0.000 1.179 45 Y CB -0.076 38.406 38.460 0.035 0.000 0.998 45 Y HN 0.052 nan 8.280 nan 0.000 0.532 46 Q N 1.049 120.989 119.800 0.233 0.000 2.112 46 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 46 Q C 1.838 177.873 176.000 0.059 0.000 0.987 46 Q CA 2.429 58.319 55.803 0.145 0.000 0.858 46 Q CB -0.287 28.513 28.738 0.104 0.000 0.905 46 Q HN 0.638 nan 8.270 nan 0.000 0.420 47 E N -0.603 119.617 120.200 0.035 0.000 2.077 47 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 47 E C 1.903 178.480 176.600 -0.039 0.000 0.989 47 E CA 0.927 57.328 56.400 0.001 0.000 0.800 47 E CB -0.253 29.449 29.700 0.004 0.000 0.746 47 E HN 0.483 nan 8.360 nan 0.000 0.452 48 A N 1.348 124.111 122.820 -0.095 0.000 1.898 48 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 48 A C 2.181 179.666 177.584 -0.164 0.000 1.181 48 A CA 0.937 52.874 52.037 -0.166 0.000 0.620 48 A CB -0.505 18.319 19.000 -0.292 0.000 0.819 48 A HN 0.197 nan 8.150 nan 0.000 0.442 49 L N -0.224 120.899 121.223 -0.166 0.000 2.083 49 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 49 L C 2.675 179.531 176.870 -0.023 0.000 1.083 49 L CA 2.034 56.828 54.840 -0.076 0.000 0.752 49 L CB -0.682 41.408 42.059 0.052 0.000 0.899 49 L HN 0.347 nan 8.230 nan 0.000 0.433 50 A N -0.746 122.067 122.820 -0.011 0.000 1.972 50 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 50 A C 2.171 179.748 177.584 -0.011 0.000 1.169 50 A CA 1.799 53.835 52.037 -0.001 0.000 0.635 50 A CB -0.454 18.549 19.000 0.005 0.000 0.810 50 A HN 0.529 nan 8.150 nan 0.000 0.446 51 K N -1.100 119.285 120.400 -0.025 0.000 2.444 51 K HA 0.240 4.560 4.320 -0.000 0.000 0.193 51 K C 0.951 177.533 176.600 -0.031 0.000 1.024 51 K CA 0.388 56.660 56.287 -0.026 0.000 1.077 51 K CB -0.063 32.419 32.500 -0.031 0.000 0.833 51 K HN 0.576 nan 8.250 nan 0.000 0.517 52 G N 2.971 111.750 108.800 -0.036 0.000 2.283 52 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 52 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 52 G C -0.529 174.343 174.900 -0.047 0.000 1.029 52 G CA 0.418 45.497 45.100 -0.035 0.000 0.840 52 G HN 0.384 nan 8.290 nan 0.000 0.505 53 D N 0.070 120.427 120.400 -0.072 0.000 2.422 53 D HA 0.389 5.029 4.640 -0.000 0.000 0.227 53 D C 1.549 177.792 176.300 -0.094 0.000 1.190 53 D CA -0.203 53.753 54.000 -0.073 0.000 0.905 53 D CB 0.898 41.653 40.800 -0.076 0.000 1.034 53 D HN 0.026 nan 8.370 nan 0.000 0.507 54 V N 3.249 123.126 119.914 -0.062 0.000 2.453 54 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 54 V C 2.453 178.519 176.094 -0.047 0.000 1.048 54 V CA 1.464 63.733 62.300 -0.052 0.000 1.049 54 V CB -0.511 31.299 31.823 -0.021 0.000 0.672 54 V HN 0.530 nan 8.190 nan 0.000 0.457 55 T N 0.729 115.261 114.554 -0.037 0.000 2.684 55 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 55 T C 2.075 176.753 174.700 -0.036 0.000 1.036 55 T CA 1.859 63.944 62.100 -0.026 0.000 1.148 55 T CB -0.398 68.459 68.868 -0.019 0.000 0.863 55 T HN 0.571 nan 8.240 nan 0.000 0.436 56 A N 1.021 123.803 122.820 -0.063 0.000 1.930 56 A HA -0.143 4.176 4.320 -0.000 0.000 0.217 56 A C 2.264 179.778 177.584 -0.117 0.000 1.175 56 A CA 1.524 53.515 52.037 -0.077 0.000 0.627 56 A CB -0.609 18.337 19.000 -0.090 0.000 0.815 56 A HN 0.552 nan 8.150 nan 0.000 0.443 57 Q N -0.479 119.194 119.800 -0.212 0.000 2.050 57 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 57 Q C 2.015 178.037 176.000 0.037 0.000 0.980 57 Q CA 1.692 57.300 55.803 -0.325 0.000 0.840 57 Q CB -0.325 28.174 28.738 -0.399 0.000 0.898 57 Q HN 0.740 nan 8.270 nan 0.000 0.424 58 I N 0.406 120.994 120.570 0.029 0.000 2.286 58 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 58 I C 2.282 178.439 176.117 0.067 0.000 1.115 58 I CA 0.842 62.183 61.300 0.068 0.000 1.392 58 I CB -0.326 37.698 38.000 0.040 0.000 1.065 58 I HN 0.164 nan 8.210 nan 0.000 0.418 59 A N 0.494 123.338 122.820 0.040 0.000 2.067 59 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 59 A C 2.192 179.816 177.584 0.066 0.000 1.158 59 A CA 1.099 53.160 52.037 0.040 0.000 0.661 59 A CB -0.550 18.462 19.000 0.020 0.000 0.801 59 A HN 0.415 nan 8.150 nan 0.000 0.452 60 L N -0.900 120.383 121.223 0.100 0.000 2.492 60 L HA -0.084 4.256 4.340 -0.000 0.000 0.223 60 L C 2.534 179.504 176.870 0.167 0.000 1.132 60 L CA 0.327 55.256 54.840 0.149 0.000 0.850 60 L CB -0.276 41.918 42.059 0.224 0.000 0.966 60 L HN 0.469 nan 8.230 nan 0.000 0.454 61 Q N 0.257 120.150 119.800 0.154 0.000 2.084 61 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 61 Q C -0.424 175.635 176.000 0.098 0.000 0.978 61 Q CA 1.541 57.419 55.803 0.124 0.000 0.844 61 Q CB -0.985 27.815 28.738 0.104 0.000 0.898 61 Q HN 0.426 nan 8.270 nan 0.000 0.426 62 P HA -0.168 nan 4.420 nan 0.000 0.215 62 P C 0.818 178.199 177.300 0.135 0.000 1.153 62 P CA 1.853 65.004 63.100 0.084 0.000 0.853 62 P CB -0.073 31.651 31.700 0.040 0.000 0.788 63 A N -0.550 122.351 122.820 0.135 0.000 1.968 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 63 A C 2.115 179.802 177.584 0.172 0.000 1.169 63 A CA 0.973 53.123 52.037 0.187 0.000 0.638 63 A CB -1.495 17.596 19.000 0.150 0.000 0.812 63 A HN 0.118 nan 8.150 nan 0.000 0.446 64 L N -0.038 121.256 121.223 0.119 0.000 2.027 64 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 64 L C 2.306 179.206 176.870 0.050 0.000 1.074 64 L CA 2.614 57.489 54.840 0.060 0.000 0.745 64 L CB -0.846 41.217 42.059 0.006 0.000 0.898 64 L HN 0.552 nan 8.230 nan 0.000 0.433 65 K N -1.050 119.395 120.400 0.075 0.000 2.057 65 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 65 K C 2.190 178.853 176.600 0.106 0.000 1.049 65 K CA 1.631 57.957 56.287 0.066 0.000 0.931 65 K CB -0.354 32.194 32.500 0.079 0.000 0.714 65 K HN 0.179 nan 8.250 nan 0.000 0.440 66 F N 2.197 122.149 119.950 0.004 0.000 2.084 66 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 66 F C 1.895 177.614 175.800 -0.134 0.000 1.111 66 F CA 1.508 59.505 58.000 -0.005 0.000 1.224 66 F CB -0.349 38.705 39.000 0.090 0.000 0.991 66 F HN 0.121 nan 8.300 nan 0.000 0.471 67 N N 0.274 118.950 118.700 -0.041 0.000 2.135 67 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 67 N C 2.121 177.542 175.510 -0.149 0.000 1.027 67 N CA 1.346 54.330 53.050 -0.110 0.000 0.849 67 N CB -1.069 37.489 38.487 0.117 0.000 1.002 67 N HN 0.438 nan 8.380 nan 0.000 0.425 68 G N 0.590 109.336 108.800 -0.090 0.000 2.418 68 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 68 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 68 G C 1.607 176.423 174.900 -0.141 0.000 1.158 68 G CA 1.096 46.134 45.100 -0.102 0.000 0.771 68 G HN 0.401 nan 8.290 nan 0.000 0.545 69 G N 0.939 109.634 108.800 -0.176 0.000 2.446 69 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.217 69 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.217 69 G C 1.804 176.505 174.900 -0.332 0.000 1.168 69 G CA 1.456 46.422 45.100 -0.223 0.000 0.771 69 G HN 0.603 nan 8.290 nan 0.000 0.551 70 G N -0.522 107.958 108.800 -0.533 0.000 2.440 70 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 70 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 70 G C 1.567 176.367 174.900 -0.166 0.000 1.154 70 G CA 1.281 45.971 45.100 -0.684 0.000 0.767 70 G HN 0.610 nan 8.290 nan 0.000 0.552 71 H N 0.325 119.279 119.070 -0.193 0.000 2.321 71 H HA -0.036 4.520 4.556 0.000 0.000 0.300 71 H C 2.679 177.954 175.328 -0.089 0.000 1.087 71 H CA 1.322 57.362 56.048 -0.013 0.000 1.319 71 H CB 0.007 29.781 29.762 0.020 0.000 1.379 71 H HN 0.362 nan 8.280 nan 0.000 0.501 72 I N 1.134 121.554 120.570 -0.250 0.000 2.179 72 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 72 I C 2.221 178.133 176.117 -0.343 0.000 1.088 72 I CA 1.225 62.331 61.300 -0.323 0.000 1.357 72 I CB -0.308 37.530 38.000 -0.271 0.000 1.051 72 I HN 0.332 nan 8.210 nan 0.000 0.409 73 N N 0.077 118.513 118.700 -0.439 0.000 2.142 73 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 73 N C 1.867 176.956 175.510 -0.701 0.000 1.023 73 N CA 1.533 54.162 53.050 -0.701 0.000 0.852 73 N CB -0.635 37.080 38.487 -1.287 0.000 0.998 73 N HN 0.479 nan 8.380 nan 0.000 0.424 74 H N 0.155 118.912 119.070 -0.521 0.000 2.395 74 H HA 0.147 4.703 4.556 0.000 0.000 0.299 74 H C 2.122 177.022 175.328 -0.713 0.000 1.070 74 H CA 1.374 57.014 56.048 -0.680 0.000 1.356 74 H CB -0.008 29.239 29.762 -0.859 0.000 1.401 74 H HN 0.105 nan 8.280 nan 0.000 0.524 75 S N 0.129 115.699 115.700 -0.215 0.000 2.370 75 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 75 S C 2.157 176.751 174.600 -0.011 0.000 1.033 75 S CA 1.314 59.543 58.200 0.048 0.000 1.011 75 S CB -0.206 62.988 63.200 -0.010 0.000 0.852 75 S HN 0.300 nan 8.310 nan 0.000 0.457 76 I N 0.206 120.732 120.570 -0.072 0.000 2.202 76 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 76 I C 2.134 178.301 176.117 0.083 0.000 1.091 76 I CA 1.060 62.383 61.300 0.039 0.000 1.368 76 I CB -0.367 37.693 38.000 0.101 0.000 1.058 76 I HN 0.184 nan 8.210 nan 0.000 0.410 77 F N 1.163 120.990 119.950 -0.205 0.000 2.091 77 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 77 F C 2.089 177.887 175.800 -0.003 0.000 1.103 77 F CA 1.480 59.380 58.000 -0.166 0.000 1.228 77 F CB -0.724 38.105 39.000 -0.286 0.000 0.984 77 F HN 0.068 nan 8.300 nan 0.000 0.477 78 W N 0.019 121.417 121.300 0.163 0.000 2.363 78 W HA -0.196 4.465 4.660 0.000 0.000 0.296 78 W C 2.668 179.233 176.519 0.076 0.000 1.212 78 W CA 1.211 58.599 57.345 0.073 0.000 1.260 78 W CB -1.259 28.254 29.460 0.089 0.000 1.131 78 W HN 0.088 nan 8.180 nan 0.000 0.530 79 T N -2.443 112.277 114.554 0.277 0.000 3.007 79 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 79 T C 1.111 175.878 174.700 0.111 0.000 1.107 79 T CA 1.335 63.545 62.100 0.183 0.000 1.118 79 T CB -0.738 68.214 68.868 0.140 0.000 0.889 79 T HN 0.279 nan 8.240 nan 0.000 0.506 80 N N 0.294 119.022 118.700 0.046 0.000 2.461 80 N HA 0.257 4.997 4.740 -0.000 0.000 0.188 80 N C -0.228 175.190 175.510 -0.153 0.000 1.134 80 N CA 0.002 53.020 53.050 -0.054 0.000 0.878 80 N CB 0.029 38.491 38.487 -0.041 0.000 0.972 80 N HN 0.431 nan 8.380 nan 0.000 0.456 81 L N -0.807 120.361 121.223 -0.092 0.000 2.323 81 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 81 L C -0.368 176.435 176.870 -0.113 0.000 1.012 81 L CA -0.735 54.005 54.840 -0.166 0.000 0.820 81 L CB 2.114 44.029 42.059 -0.241 0.000 1.334 81 L HN -0.247 nan 8.230 nan 0.000 0.427 82 S N -0.031 115.524 115.700 -0.242 0.000 2.542 82 S HA 0.411 4.881 4.470 -0.000 0.000 0.276 82 S C -2.373 172.090 174.600 -0.230 0.000 1.148 82 S CA -0.743 57.324 58.200 -0.222 0.000 0.886 82 S CB 2.003 65.174 63.200 -0.050 0.000 1.109 82 S HN 0.427 nan 8.310 nan 0.000 0.458 83 P HA 0.029 nan 4.420 nan 0.000 0.223 83 P C 0.258 177.540 177.300 -0.030 0.000 1.151 83 P CA 0.826 63.858 63.100 -0.113 0.000 0.787 83 P CB -0.036 31.617 31.700 -0.079 0.000 0.788 84 N N -0.153 118.537 118.700 -0.017 0.000 2.295 84 N HA 0.132 4.872 4.740 -0.000 0.000 0.221 84 N C 1.085 176.609 175.510 0.024 0.000 1.129 84 N CA 0.166 53.225 53.050 0.015 0.000 0.836 84 N CB 0.179 38.683 38.487 0.028 0.000 1.040 84 N HN 0.149 nan 8.380 nan 0.000 0.494 85 G N -1.177 107.624 108.800 0.002 0.000 2.736 85 G HA2 0.640 4.599 3.960 -0.000 0.000 0.229 85 G HA3 0.640 4.599 3.960 -0.000 0.000 0.229 85 G C 0.369 175.306 174.900 0.061 0.000 1.380 85 G CA 0.006 45.118 45.100 0.020 0.000 1.040 85 G HN 0.342 nan 8.290 nan 0.000 0.568 86 G N -2.456 106.408 108.800 0.107 0.000 2.627 86 G HA2 0.486 4.446 3.960 -0.000 0.000 0.214 86 G HA3 0.486 4.446 3.960 -0.000 0.000 0.214 86 G C 0.907 175.991 174.900 0.306 0.000 1.331 86 G CA 0.516 45.732 45.100 0.192 0.000 0.891 86 G HN 2.775 nan 8.290 nan 0.000 0.539 87 G N -1.120 107.814 108.800 0.223 0.000 2.598 87 G HA2 0.198 4.158 3.960 -0.000 0.000 0.244 87 G HA3 0.198 4.158 3.960 -0.000 0.000 0.244 87 G C -0.150 174.741 174.900 -0.015 0.000 1.302 87 G CA 1.003 46.163 45.100 0.100 0.000 0.903 87 G HN 1.617 nan 8.290 nan 0.000 0.575 88 E N 1.018 120.991 120.200 -0.377 0.000 2.299 88 E HA 0.557 4.907 4.350 -0.000 0.000 0.265 88 E C -2.299 173.782 176.600 -0.865 0.000 0.911 88 E CA -1.683 54.093 56.400 -1.040 0.000 0.789 88 E CB 2.534 31.527 29.700 -1.178 0.000 1.246 88 E HN 0.458 nan 8.360 nan 0.000 0.427 89 P HA 0.250 nan 4.420 nan 0.000 0.277 89 P C -0.793 176.257 177.300 -0.415 0.000 1.276 89 P CA -0.422 62.306 63.100 -0.620 0.000 0.788 89 P CB 0.865 32.162 31.700 -0.671 0.000 1.114 90 K N -1.586 118.675 120.400 -0.232 0.000 2.372 90 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 90 K C 0.311 176.833 176.600 -0.131 0.000 1.055 90 K CA 0.284 56.467 56.287 -0.174 0.000 0.879 90 K CB 0.867 33.299 32.500 -0.114 0.000 1.384 90 K HN 0.792 nan 8.250 nan 0.000 0.465 91 G N 0.732 109.473 108.800 -0.097 0.000 2.547 91 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.271 91 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.271 91 G C 0.611 175.467 174.900 -0.073 0.000 1.209 91 G CA 0.644 45.708 45.100 -0.060 0.000 0.959 91 G HN 0.618 nan 8.290 nan 0.000 0.563 92 E N -0.355 119.825 120.200 -0.033 0.000 2.150 92 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 92 E C 2.634 179.108 176.600 -0.209 0.000 0.985 92 E CA 1.223 57.614 56.400 -0.015 0.000 0.814 92 E CB -0.075 29.718 29.700 0.155 0.000 0.752 92 E HN 0.389 nan 8.360 nan 0.000 0.466 93 L N 0.936 121.949 121.223 -0.350 0.000 2.093 93 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 93 L C 2.113 178.750 176.870 -0.389 0.000 1.085 93 L CA 1.243 55.691 54.840 -0.652 0.000 0.755 93 L CB -0.330 41.441 42.059 -0.480 0.000 0.904 93 L HN 0.121 nan 8.230 nan 0.000 0.435 94 L N -0.566 120.489 121.223 -0.281 0.000 2.093 94 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 94 L C 2.343 179.122 176.870 -0.152 0.000 1.085 94 L CA 1.634 56.327 54.840 -0.245 0.000 0.755 94 L CB -0.773 41.135 42.059 -0.252 0.000 0.904 94 L HN 0.276 nan 8.230 nan 0.000 0.435 95 E N 0.102 120.226 120.200 -0.127 0.000 2.150 95 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 95 E C 2.227 178.798 176.600 -0.049 0.000 0.985 95 E CA 1.140 57.500 56.400 -0.067 0.000 0.814 95 E CB -0.459 29.217 29.700 -0.040 0.000 0.752 95 E HN 0.625 nan 8.360 nan 0.000 0.466 96 A N 1.261 124.031 122.820 -0.083 0.000 1.902 96 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 96 A C 2.323 179.897 177.584 -0.017 0.000 1.181 96 A CA 1.023 53.044 52.037 -0.027 0.000 0.623 96 A CB -0.616 18.351 19.000 -0.056 0.000 0.818 96 A HN 0.166 nan 8.150 nan 0.000 0.443 97 I N -0.737 119.811 120.570 -0.037 0.000 2.226 97 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 97 I C 2.436 178.635 176.117 0.136 0.000 1.100 97 I CA 1.582 62.940 61.300 0.096 0.000 1.374 97 I CB -0.197 37.764 38.000 -0.065 0.000 1.057 97 I HN 0.268 nan 8.210 nan 0.000 0.413 98 K N 0.234 120.663 120.400 0.049 0.000 2.097 98 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 98 K C 2.243 178.850 176.600 0.012 0.000 1.050 98 K CA 1.075 57.390 56.287 0.047 0.000 0.938 98 K CB -0.178 32.331 32.500 0.015 0.000 0.718 98 K HN 0.192 nan 8.250 nan 0.000 0.442 99 R N 0.955 121.445 120.500 -0.017 0.000 2.073 99 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 99 R C 1.055 177.288 176.300 -0.113 0.000 1.134 99 R CA 1.992 58.069 56.100 -0.040 0.000 0.952 99 R CB 0.024 30.316 30.300 -0.014 0.000 0.850 99 R HN 0.124 nan 8.270 nan 0.000 0.433 100 D N -1.022 119.248 120.400 -0.217 0.000 2.240 100 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 100 D C 0.870 176.736 176.300 -0.722 0.000 0.963 100 D CA 0.996 54.671 54.000 -0.542 0.000 0.863 100 D CB 0.208 40.573 40.800 -0.724 0.000 0.973 100 D HN 0.239 nan 8.370 nan 0.000 0.501 101 F N -1.090 118.869 119.950 0.015 0.000 2.706 101 F HA 0.355 4.883 4.527 0.001 0.000 0.313 101 F C 1.857 177.670 175.800 0.023 0.000 1.096 101 F CA 0.181 58.204 58.000 0.038 0.000 1.219 101 F CB 1.072 40.141 39.000 0.116 0.000 1.051 101 F HN 0.030 nan 8.300 nan 0.000 0.568 102 G N 0.558 109.429 108.800 0.118 0.000 2.420 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.221 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.221 102 G C 0.309 175.258 174.900 0.081 0.000 1.117 102 G CA 0.189 45.334 45.100 0.075 0.000 0.657 102 G HN 0.828 nan 8.290 nan 0.000 0.512 103 S N -1.500 114.273 115.700 0.122 0.000 2.595 103 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 103 S C 0.265 174.955 174.600 0.151 0.000 1.145 103 S CA 0.408 58.671 58.200 0.106 0.000 0.825 103 S CB 0.925 64.163 63.200 0.063 0.000 1.107 103 S HN 1.254 nan 8.310 nan 0.000 0.461 104 F N 1.733 121.676 119.950 -0.012 0.000 2.126 104 F HA -0.041 4.485 4.527 -0.000 0.000 0.299 104 F C 1.653 177.449 175.800 -0.007 0.000 1.096 104 F CA 2.278 60.269 58.000 -0.015 0.000 1.255 104 F CB -0.358 38.568 39.000 -0.123 0.000 0.997 104 F HN 0.708 nan 8.300 nan 0.000 0.479 105 D N -0.055 120.293 120.400 -0.087 0.000 2.183 105 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 105 D C 2.168 178.315 176.300 -0.255 0.000 0.969 105 D CA 1.066 54.922 54.000 -0.239 0.000 0.842 105 D CB -0.193 40.542 40.800 -0.108 0.000 0.957 105 D HN 0.335 nan 8.370 nan 0.000 0.484 106 K N -0.168 120.160 120.400 -0.120 0.000 2.097 106 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 106 K C 1.980 178.490 176.600 -0.150 0.000 1.050 106 K CA 0.461 56.696 56.287 -0.088 0.000 0.938 106 K CB -0.210 32.304 32.500 0.023 0.000 0.718 106 K HN 0.118 nan 8.250 nan 0.000 0.442 107 F N 2.585 122.366 119.950 -0.281 0.000 2.095 107 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 107 F C 1.783 177.284 175.800 -0.499 0.000 1.104 107 F CA 1.576 59.279 58.000 -0.495 0.000 1.232 107 F CB -0.086 38.629 39.000 -0.476 0.000 0.987 107 F HN -0.191 nan 8.300 nan 0.000 0.475 108 K N 0.137 119.866 120.400 -1.119 0.000 2.097 108 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 108 K C 2.211 178.416 176.600 -0.659 0.000 1.049 108 K CA 1.664 57.180 56.287 -1.285 0.000 0.933 108 K CB -0.349 31.250 32.500 -1.502 0.000 0.717 108 K HN 0.456 nan 8.250 nan 0.000 0.442 109 E N 0.938 120.858 120.200 -0.466 0.000 2.077 109 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 109 E C 1.711 178.173 176.600 -0.230 0.000 0.989 109 E CA 1.378 57.617 56.400 -0.269 0.000 0.800 109 E CB 0.212 29.800 29.700 -0.187 0.000 0.746 109 E HN 0.163 nan 8.360 nan 0.000 0.452 110 K N 0.134 120.368 120.400 -0.277 0.000 2.097 110 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 110 K C 2.033 178.501 176.600 -0.220 0.000 1.050 110 K CA 0.662 56.829 56.287 -0.199 0.000 0.938 110 K CB -0.100 32.305 32.500 -0.159 0.000 0.718 110 K HN 0.059 nan 8.250 nan 0.000 0.442 111 L N 1.080 122.081 121.223 -0.372 0.000 2.109 111 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 111 L C 1.797 178.591 176.870 -0.128 0.000 1.086 111 L CA 1.887 56.587 54.840 -0.233 0.000 0.760 111 L CB -0.723 41.156 42.059 -0.300 0.000 0.910 111 L HN 0.114 nan 8.230 nan 0.000 0.437 112 T N -0.032 114.466 114.554 -0.093 0.000 2.684 112 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 112 T C 1.895 176.546 174.700 -0.081 0.000 1.036 112 T CA 1.499 63.567 62.100 -0.054 0.000 1.148 112 T CB -0.504 68.360 68.868 -0.007 0.000 0.863 112 T HN 0.520 nan 8.240 nan 0.000 0.436 113 A N 1.226 123.997 122.820 -0.082 0.000 1.930 113 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 113 A C 2.620 180.177 177.584 -0.044 0.000 1.175 113 A CA 1.719 53.720 52.037 -0.060 0.000 0.627 113 A CB -0.989 17.979 19.000 -0.053 0.000 0.815 113 A HN 0.506 nan 8.150 nan 0.000 0.443 114 A N -0.571 122.226 122.820 -0.039 0.000 1.930 114 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 114 A C 2.432 180.003 177.584 -0.021 0.000 1.175 114 A CA 1.995 54.027 52.037 -0.008 0.000 0.627 114 A CB -0.733 18.281 19.000 0.024 0.000 0.815 114 A HN 0.443 nan 8.150 nan 0.000 0.443 115 S N -0.462 115.203 115.700 -0.059 0.000 2.368 115 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 115 S C 1.826 176.375 174.600 -0.085 0.000 1.029 115 S CA 1.336 59.482 58.200 -0.090 0.000 0.988 115 S CB -0.363 62.743 63.200 -0.156 0.000 0.838 115 S HN 0.318 nan 8.310 nan 0.000 0.462 116 V N 1.681 121.545 119.914 -0.084 0.000 2.626 116 V HA -0.078 4.042 4.120 -0.000 0.000 0.252 116 V C 2.447 178.512 176.094 -0.048 0.000 1.067 116 V CA 1.711 63.966 62.300 -0.076 0.000 1.081 116 V CB -1.222 30.556 31.823 -0.075 0.000 0.686 116 V HN 0.595 nan 8.190 nan 0.000 0.468 117 G N -0.355 108.425 108.800 -0.035 0.000 2.598 117 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 117 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 117 G C 0.709 175.601 174.900 -0.014 0.000 1.131 117 G CA 0.106 45.195 45.100 -0.019 0.000 0.785 117 G HN 0.384 nan 8.290 nan 0.000 0.539 118 V N 1.404 121.306 119.914 -0.019 0.000 2.450 118 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 118 V C 0.063 176.136 176.094 -0.035 0.000 1.019 118 V CA 0.310 62.598 62.300 -0.019 0.000 1.062 118 V CB 0.724 32.532 31.823 -0.025 0.000 0.979 118 V HN 0.387 nan 8.190 nan 0.000 0.477 119 Q N 4.133 123.913 119.800 -0.034 0.000 2.331 119 Q HA 0.583 4.923 4.340 -0.000 0.000 0.257 119 Q C 0.790 176.746 176.000 -0.073 0.000 0.957 119 Q CA 0.454 56.231 55.803 -0.043 0.000 0.923 119 Q CB 1.580 30.300 28.738 -0.029 0.000 1.212 119 Q HN 1.081 nan 8.270 nan 0.000 0.443 120 G N 1.943 110.681 108.800 -0.103 0.000 2.484 120 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 120 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 120 G C -0.582 174.152 174.900 -0.277 0.000 1.250 120 G CA -0.635 44.361 45.100 -0.174 0.000 0.926 120 G HN 0.521 nan 8.290 nan 0.000 0.581 121 S N 0.449 115.876 115.700 -0.456 0.000 2.585 121 S HA 0.839 5.309 4.470 -0.000 0.000 0.277 121 S C 0.724 175.026 174.600 -0.497 0.000 1.241 121 S CA 0.901 58.584 58.200 -0.863 0.000 1.041 121 S CB 1.191 63.285 63.200 -1.844 0.000 0.987 121 S HN 2.287 nan 8.310 nan 0.000 0.512 122 G N 0.586 109.181 108.800 -0.342 0.000 2.336 122 G HA2 0.408 4.368 3.960 -0.000 0.000 0.286 122 G HA3 0.408 4.368 3.960 -0.000 0.000 0.286 122 G C -2.637 172.313 174.900 0.084 0.000 1.269 122 G CA -0.876 44.321 45.100 0.161 0.000 0.873 122 G HN 0.553 nan 8.290 nan 0.000 0.494 123 W N -0.416 120.918 121.300 0.056 0.000 3.138 123 W HA 0.643 5.302 4.660 -0.001 0.000 0.331 123 W C 0.260 176.679 176.519 -0.168 0.000 1.166 123 W CA -0.080 57.182 57.345 -0.138 0.000 1.212 123 W CB 2.401 31.747 29.460 -0.190 0.000 1.399 123 W HN 0.931 nan 8.180 nan 0.000 0.514 124 G N 1.096 109.832 108.800 -0.106 0.000 2.356 124 G HA2 0.625 4.585 3.960 -0.000 0.000 0.322 124 G HA3 0.625 4.585 3.960 -0.000 0.000 0.322 124 G C -2.037 172.721 174.900 -0.237 0.000 1.125 124 G CA -0.461 44.591 45.100 -0.080 0.000 0.885 124 G HN 0.443 nan 8.290 nan 0.000 0.467 125 W N 1.100 122.483 121.300 0.138 0.000 2.915 125 W HA 0.498 5.158 4.660 -0.001 0.000 0.337 125 W C -0.659 175.969 176.519 0.181 0.000 1.102 125 W CA -0.922 56.513 57.345 0.149 0.000 1.224 125 W CB 2.358 31.887 29.460 0.115 0.000 1.416 125 W HN 0.453 nan 8.180 nan 0.000 0.503 126 L N 3.432 124.965 121.223 0.517 0.000 2.264 126 L HA 0.903 5.243 4.340 -0.000 0.000 0.289 126 L C 0.023 177.175 176.870 0.470 0.000 1.044 126 L CA 0.190 55.325 54.840 0.492 0.000 0.807 126 L CB 0.311 42.687 42.059 0.528 0.000 1.192 126 L HN 0.468 nan 8.230 nan 0.000 0.425 127 G N 3.296 112.337 108.800 0.402 0.000 2.714 127 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 127 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 127 G C -1.866 173.264 174.900 0.384 0.000 1.308 127 G CA -0.564 44.728 45.100 0.320 0.000 0.964 127 G HN 0.452 nan 8.290 nan 0.000 0.484 128 F N 0.535 120.586 119.950 0.168 0.000 2.444 128 F HA 0.489 5.017 4.527 0.000 0.000 0.342 128 F C 0.102 175.959 175.800 0.094 0.000 1.121 128 F CA -1.150 56.946 58.000 0.160 0.000 0.997 128 F CB 1.765 40.838 39.000 0.123 0.000 1.130 128 F HN 0.415 nan 8.300 nan 0.000 0.454 129 N N 5.409 123.801 118.700 -0.512 0.000 2.437 129 N HA 0.139 4.879 4.740 -0.000 0.000 0.243 129 N C 0.678 175.783 175.510 -0.675 0.000 1.041 129 N CA -0.229 52.568 53.050 -0.423 0.000 0.940 129 N CB 0.680 39.009 38.487 -0.263 0.000 1.133 129 N HN 0.681 nan 8.380 nan 0.000 0.506 130 K N 1.998 122.227 120.400 -0.286 0.000 2.057 130 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 130 K C 1.651 178.163 176.600 -0.147 0.000 1.050 130 K CA 1.262 57.487 56.287 -0.103 0.000 0.935 130 K CB 0.077 32.605 32.500 0.048 0.000 0.715 130 K HN 0.702 nan 8.250 nan 0.000 0.439 131 E N 0.877 120.980 120.200 -0.161 0.000 2.106 131 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 131 E C 1.800 178.274 176.600 -0.209 0.000 0.984 131 E CA 0.839 57.155 56.400 -0.140 0.000 0.806 131 E CB 0.110 29.746 29.700 -0.107 0.000 0.750 131 E HN 0.058 nan 8.360 nan 0.000 0.458 132 R N 0.015 120.302 120.500 -0.355 0.000 2.246 132 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 132 R C 1.212 177.172 176.300 -0.565 0.000 0.984 132 R CA 0.814 56.594 56.100 -0.533 0.000 1.015 132 R CB -0.046 29.724 30.300 -0.884 0.000 0.930 132 R HN 0.425 nan 8.270 nan 0.000 0.475 133 G N 2.725 111.229 108.800 -0.493 0.000 2.273 133 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.280 133 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.280 133 G C -0.053 174.722 174.900 -0.208 0.000 1.047 133 G CA 1.153 46.086 45.100 -0.278 0.000 0.869 133 G HN 0.718 nan 8.290 nan 0.000 0.502 134 H N -3.190 115.585 119.070 -0.492 0.000 2.960 134 H HA 0.677 5.232 4.556 -0.001 0.000 0.323 134 H C -0.096 175.086 175.328 -0.243 0.000 1.326 134 H CA -1.561 54.378 56.048 -0.182 0.000 1.124 134 H CB 1.052 30.743 29.762 -0.119 0.000 1.853 134 H HN 0.114 nan 8.280 nan 0.000 0.536 135 L N 0.791 122.170 121.223 0.259 0.000 2.464 135 L HA 0.237 4.577 4.340 -0.000 0.000 0.264 135 L C 0.030 177.029 176.870 0.214 0.000 1.199 135 L CA 0.126 55.151 54.840 0.309 0.000 0.818 135 L CB 0.790 43.080 42.059 0.385 0.000 1.102 135 L HN 0.621 nan 8.230 nan 0.000 0.473 136 Q N 1.684 121.701 119.800 0.363 0.000 2.327 136 Q HA 0.466 4.806 4.340 -0.000 0.000 0.265 136 Q C -1.611 174.622 176.000 0.388 0.000 0.993 136 Q CA -0.482 55.518 55.803 0.329 0.000 0.885 136 Q CB 2.174 31.037 28.738 0.209 0.000 1.379 136 Q HN 0.526 nan 8.270 nan 0.000 0.408 137 I N 2.470 123.276 120.570 0.392 0.000 2.428 137 I HA 0.782 4.952 4.170 -0.000 0.000 0.296 137 I C -0.261 175.997 176.117 0.235 0.000 0.985 137 I CA -0.370 61.111 61.300 0.303 0.000 1.260 137 I CB 1.688 39.818 38.000 0.217 0.000 1.389 137 I HN 0.718 nan 8.210 nan 0.000 0.484 138 A N 4.597 127.568 122.820 0.251 0.000 2.572 138 A HA 0.902 5.221 4.320 -0.000 0.000 0.295 138 A C -1.237 176.509 177.584 0.270 0.000 1.072 138 A CA -0.582 51.587 52.037 0.220 0.000 0.691 138 A CB 1.623 20.734 19.000 0.186 0.000 1.291 138 A HN 0.750 nan 8.150 nan 0.000 0.404 139 A N -0.035 122.913 122.820 0.213 0.000 2.340 139 A HA 0.714 5.034 4.320 -0.000 0.000 0.331 139 A C -0.526 177.209 177.584 0.251 0.000 1.140 139 A CA -0.433 51.741 52.037 0.229 0.000 0.801 139 A CB 0.753 19.834 19.000 0.135 0.000 1.234 139 A HN 1.313 nan 8.150 nan 0.000 0.469 140 C N 2.618 122.112 119.300 0.323 0.000 2.547 140 C HA 0.741 5.201 4.460 -0.000 0.000 0.313 140 C C -2.522 172.640 174.990 0.286 0.000 1.191 140 C CA -0.903 58.291 59.018 0.293 0.000 1.474 140 C CB 1.779 29.734 27.740 0.358 0.000 2.081 140 C HN 0.757 nan 8.230 nan 0.000 0.476 141 P HA 0.308 nan 4.420 nan 0.000 0.281 141 P C -0.115 177.364 177.300 0.299 0.000 1.249 141 P CA 0.400 63.614 63.100 0.191 0.000 0.810 141 P CB 0.713 32.483 31.700 0.115 0.000 1.008 142 N N 0.385 119.263 118.700 0.296 0.000 1.241 142 N HA -0.254 4.486 4.740 -0.000 0.000 0.135 142 N C 0.544 176.601 175.510 0.911 0.000 0.723 142 N CA 1.217 54.609 53.050 0.571 0.000 0.950 142 N CB -1.272 37.503 38.487 0.481 0.000 1.215 142 N HN 0.534 nan 8.380 nan 0.000 0.520 143 Q N 1.037 121.237 119.800 0.666 0.000 2.172 143 Q HA 0.209 4.549 4.340 -0.000 0.000 0.217 143 Q C -1.227 174.844 176.000 0.119 0.000 0.832 143 Q CA 0.191 56.171 55.803 0.296 0.000 1.010 143 Q CB 0.082 28.728 28.738 -0.154 0.000 1.133 143 Q HN 0.398 nan 8.270 nan 0.000 0.489 144 D N 3.871 124.387 120.400 0.194 0.000 2.451 144 D HA 0.040 4.680 4.640 -0.000 0.000 0.254 144 D C -2.102 174.190 176.300 -0.014 0.000 1.204 144 D CA -0.825 53.226 54.000 0.085 0.000 0.896 144 D CB 0.676 41.542 40.800 0.110 0.000 1.136 144 D HN 0.108 nan 8.370 nan 0.000 0.499 145 P HA 0.024 nan 4.420 nan 0.000 0.277 145 P C 0.770 177.886 177.300 -0.307 0.000 1.240 145 P CA -0.678 62.269 63.100 -0.255 0.000 0.798 145 P CB 1.286 32.829 31.700 -0.262 0.000 0.979 146 L N 2.483 123.355 121.223 -0.585 0.000 1.976 146 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 146 L C 2.739 179.387 176.870 -0.369 0.000 1.071 146 L CA 2.062 56.536 54.840 -0.609 0.000 0.746 146 L CB -1.220 40.122 42.059 -1.196 0.000 0.890 146 L HN 0.445 nan 8.230 nan 0.000 0.432 147 Q N -1.081 118.498 119.800 -0.367 0.000 2.079 147 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 147 Q C 2.011 177.917 176.000 -0.157 0.000 0.974 147 Q CA 1.520 57.191 55.803 -0.220 0.000 0.840 147 Q CB -0.463 28.159 28.738 -0.194 0.000 0.898 147 Q HN 0.647 nan 8.270 nan 0.000 0.430 148 G N -0.392 108.311 108.800 -0.161 0.000 2.448 148 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 148 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 148 G C 1.352 176.201 174.900 -0.084 0.000 1.127 148 G CA 1.465 46.498 45.100 -0.111 0.000 0.766 148 G HN 0.563 nan 8.290 nan 0.000 0.552 149 T N -3.585 110.914 114.554 -0.092 0.000 3.001 149 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 149 T C 1.819 176.491 174.700 -0.046 0.000 1.040 149 T CA 1.393 63.461 62.100 -0.053 0.000 0.985 149 T CB 0.364 69.213 68.868 -0.032 0.000 1.011 149 T HN 0.323 nan 8.240 nan 0.000 0.509 150 T N -3.271 111.242 114.554 -0.069 0.000 3.041 150 T HA 0.517 4.867 4.350 -0.000 0.000 0.276 150 T C 1.901 176.570 174.700 -0.052 0.000 0.948 150 T CA 0.759 62.830 62.100 -0.048 0.000 0.885 150 T CB 0.061 68.905 68.868 -0.039 0.000 1.175 150 T HN 0.866 nan 8.240 nan 0.000 0.529 151 G N 1.904 110.662 108.800 -0.069 0.000 2.234 151 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 151 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 151 G C 0.023 174.889 174.900 -0.056 0.000 0.987 151 G CA 0.264 45.328 45.100 -0.059 0.000 0.625 151 G HN 0.679 nan 8.290 nan 0.000 0.532 152 L N 1.801 122.987 121.223 -0.062 0.000 2.453 152 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 152 L C 0.822 177.657 176.870 -0.059 0.000 1.182 152 L CA -0.725 54.093 54.840 -0.037 0.000 0.858 152 L CB 0.440 42.486 42.059 -0.022 0.000 1.120 152 L HN 0.008 nan 8.230 nan 0.000 0.474 153 I N 4.984 125.571 120.570 0.029 0.000 2.352 153 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 153 I C -1.885 174.239 176.117 0.011 0.000 1.036 153 I CA -2.702 58.609 61.300 0.018 0.000 1.336 153 I CB 0.512 38.577 38.000 0.109 0.000 1.407 153 I HN 0.304 nan 8.210 nan 0.000 0.497 154 P HA 0.240 nan 4.420 nan 0.000 0.276 154 P C 0.189 177.574 177.300 0.141 0.000 1.230 154 P CA -0.158 62.884 63.100 -0.096 0.000 0.776 154 P CB 1.758 33.149 31.700 -0.514 0.000 0.888 155 L N 2.121 123.525 121.223 0.301 0.000 2.519 155 L HA 0.312 4.652 4.340 -0.000 0.000 0.194 155 L C 0.670 177.734 176.870 0.325 0.000 1.072 155 L CA 0.341 55.364 54.840 0.306 0.000 0.845 155 L CB 0.007 42.274 42.059 0.347 0.000 1.138 155 L HN 0.254 nan 8.230 nan 0.000 0.487 156 L N 0.476 121.941 121.223 0.405 0.000 2.476 156 L HA 0.756 5.096 4.340 -0.000 0.000 0.269 156 L C -0.562 176.444 176.870 0.227 0.000 0.965 156 L CA -0.246 54.756 54.840 0.269 0.000 0.845 156 L CB 1.633 43.797 42.059 0.175 0.000 1.259 156 L HN -0.042 nan 8.230 nan 0.000 0.403 157 G N 5.445 114.197 108.800 -0.081 0.000 2.416 157 G HA2 0.674 4.634 3.960 -0.000 0.000 0.329 157 G HA3 0.674 4.634 3.960 -0.000 0.000 0.329 157 G C -1.105 173.658 174.900 -0.230 0.000 1.173 157 G CA -0.528 44.093 45.100 -0.797 0.000 0.929 157 G HN 0.566 nan 8.290 nan 0.000 0.475 158 I N 1.985 122.341 120.570 -0.356 0.000 2.411 158 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 158 I C -0.928 174.814 176.117 -0.624 0.000 1.012 158 I CA -0.781 60.324 61.300 -0.326 0.000 1.119 158 I CB 1.921 39.706 38.000 -0.359 0.000 1.261 158 I HN 0.346 nan 8.210 nan 0.000 0.448 159 D N 6.330 125.994 120.400 -1.227 0.000 2.358 159 D HA 0.130 4.770 4.640 -0.000 0.000 0.258 159 D C 0.626 176.518 176.300 -0.679 0.000 1.223 159 D CA 0.057 52.976 54.000 -1.802 0.000 0.886 159 D CB 1.382 40.898 40.800 -2.141 0.000 1.120 159 D HN 0.389 nan 8.370 nan 0.000 0.482 160 V N 1.513 121.123 119.914 -0.508 0.000 3.159 160 V HA 0.366 4.486 4.120 -0.000 0.000 0.333 160 V C 0.142 176.213 176.094 -0.039 0.000 1.424 160 V CA -1.017 61.225 62.300 -0.097 0.000 1.125 160 V CB -1.083 30.697 31.823 -0.072 0.000 1.075 160 V HN 0.263 nan 8.190 nan 0.000 0.482 161 W N 1.684 122.669 121.300 -0.526 0.000 2.231 161 W HA 0.272 4.932 4.660 -0.000 0.000 0.341 161 W C 1.602 177.704 176.519 -0.695 0.000 1.298 161 W CA 0.362 57.355 57.345 -0.587 0.000 1.266 161 W CB 0.245 29.132 29.460 -0.955 0.000 1.172 161 W HN 0.289 nan 8.180 nan 0.000 0.568 162 E N 0.599 120.526 120.200 -0.456 0.000 2.160 162 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 162 E C 2.031 178.239 176.600 -0.654 0.000 0.991 162 E CA 1.638 57.562 56.400 -0.794 0.000 0.810 162 E CB -0.262 29.130 29.700 -0.513 0.000 0.742 162 E HN 0.626 nan 8.360 nan 0.000 0.466 163 H N -0.762 118.123 119.070 -0.309 0.000 2.489 163 H HA 0.058 4.615 4.556 0.000 0.000 0.293 163 H C 1.743 176.817 175.328 -0.424 0.000 1.066 163 H CA 0.938 56.788 56.048 -0.330 0.000 1.305 163 H CB -0.057 29.483 29.762 -0.368 0.000 1.386 163 H HN 0.125 nan 8.280 nan 0.000 0.551 164 A N 0.692 123.199 122.820 -0.522 0.000 2.167 164 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 164 A C 1.391 178.812 177.584 -0.271 0.000 1.151 164 A CA 0.845 52.675 52.037 -0.346 0.000 0.735 164 A CB -0.512 18.296 19.000 -0.321 0.000 0.802 164 A HN 0.761 nan 8.150 nan 0.000 0.467 165 Y N -7.362 112.716 120.300 -0.371 0.000 2.532 165 Y HA 0.374 4.924 4.550 0.000 0.000 0.282 165 Y C 1.306 177.202 175.900 -0.007 0.000 1.013 165 Y CA -0.515 57.412 58.100 -0.288 0.000 1.159 165 Y CB -0.314 37.700 38.460 -0.744 0.000 1.393 165 Y HN -0.029 nan 8.280 nan 0.000 0.580 166 F N 2.055 121.787 119.950 -0.363 0.000 2.134 166 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 166 F C 1.912 177.675 175.800 -0.063 0.000 1.097 166 F CA 1.929 59.808 58.000 -0.202 0.000 1.264 166 F CB -0.190 38.621 39.000 -0.315 0.000 1.001 166 F HN 0.080 nan 8.300 nan 0.000 0.479 167 L N -0.278 120.984 121.223 0.065 0.000 2.081 167 L HA -0.303 4.037 4.340 -0.000 0.000 0.212 167 L C 2.476 179.280 176.870 -0.110 0.000 1.080 167 L CA 2.119 56.959 54.840 0.001 0.000 0.754 167 L CB -0.629 41.439 42.059 0.015 0.000 0.893 167 L HN 0.336 nan 8.230 nan 0.000 0.433 168 Q N -1.567 118.150 119.800 -0.138 0.000 2.287 168 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 168 Q C 1.669 177.397 176.000 -0.454 0.000 0.946 168 Q CA 0.650 56.259 55.803 -0.323 0.000 0.868 168 Q CB 0.210 28.701 28.738 -0.413 0.000 0.967 168 Q HN 0.444 nan 8.270 nan 0.000 0.516 169 Y N 0.836 121.120 120.300 -0.027 0.000 2.449 169 Y HA 0.170 4.720 4.550 0.000 0.000 0.254 169 Y C 0.420 176.243 175.900 -0.129 0.000 1.140 169 Y CA -0.232 57.857 58.100 -0.018 0.000 1.272 169 Y CB 0.603 39.115 38.460 0.087 0.000 1.114 169 Y HN -0.045 nan 8.280 nan 0.000 0.525 170 K N -0.522 119.700 120.400 -0.297 0.000 1.882 170 K HA -0.321 3.999 4.320 -0.000 0.000 0.199 170 K C 0.187 176.564 176.600 -0.372 0.000 1.562 170 K CA 1.404 57.183 56.287 -0.846 0.000 0.515 170 K CB -1.466 30.731 32.500 -0.504 0.000 0.682 170 K HN 0.262 nan 8.250 nan 0.000 0.843 171 N N 1.183 119.829 118.700 -0.091 0.000 2.461 171 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 171 N C 0.107 175.722 175.510 0.174 0.000 1.134 171 N CA 0.408 53.593 53.050 0.225 0.000 0.878 171 N CB 0.169 38.780 38.487 0.206 0.000 0.972 171 N HN 0.165 nan 8.380 nan 0.000 0.456 172 V N 2.059 122.036 119.914 0.106 0.000 2.096 172 V HA 0.132 4.252 4.120 -0.000 0.000 0.259 172 V C 1.714 177.769 176.094 -0.066 0.000 1.420 172 V CA -0.140 62.184 62.300 0.040 0.000 1.336 172 V CB 0.078 31.933 31.823 0.052 0.000 1.394 172 V HN 0.136 nan 8.190 nan 0.000 0.494 173 R N 3.617 124.007 120.500 -0.185 0.000 2.105 173 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 173 R C -0.576 175.538 176.300 -0.309 0.000 1.135 173 R CA 1.744 57.542 56.100 -0.503 0.000 0.967 173 R CB -0.644 29.376 30.300 -0.467 0.000 0.861 173 R HN 0.493 nan 8.270 nan 0.000 0.442 174 P HA -0.109 nan 4.420 nan 0.000 0.218 174 P C 0.293 177.491 177.300 -0.170 0.000 1.148 174 P CA 1.227 64.236 63.100 -0.151 0.000 0.822 174 P CB -0.005 31.643 31.700 -0.087 0.000 0.784 175 D N -1.920 118.381 120.400 -0.165 0.000 2.117 175 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 175 D C 1.795 177.783 176.300 -0.520 0.000 0.987 175 D CA 1.062 54.951 54.000 -0.184 0.000 0.829 175 D CB -0.985 39.825 40.800 0.016 0.000 0.961 175 D HN 0.172 nan 8.370 nan 0.000 0.460 176 Y N 1.411 121.105 120.300 -1.011 0.000 2.128 176 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 176 Y C 2.037 177.590 175.900 -0.578 0.000 1.154 176 Y CA 1.193 58.617 58.100 -1.128 0.000 1.149 176 Y CB -0.454 37.487 38.460 -0.865 0.000 0.976 176 Y HN -0.084 nan 8.280 nan 0.000 0.505 177 L N 0.905 121.764 121.223 -0.608 0.000 2.046 177 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 177 L C 2.546 179.183 176.870 -0.388 0.000 1.077 177 L CA 2.030 56.507 54.840 -0.605 0.000 0.747 177 L CB -1.160 40.698 42.059 -0.336 0.000 0.896 177 L HN 0.309 nan 8.230 nan 0.000 0.432 178 K N 0.242 120.540 120.400 -0.171 0.000 2.057 178 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 178 K C 1.930 178.559 176.600 0.049 0.000 1.049 178 K CA 1.505 57.828 56.287 0.060 0.000 0.931 178 K CB 0.132 32.646 32.500 0.023 0.000 0.714 178 K HN 0.251 nan 8.250 nan 0.000 0.440 179 A N 1.343 124.101 122.820 -0.104 0.000 1.929 179 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 179 A C 2.189 179.681 177.584 -0.153 0.000 1.176 179 A CA 0.964 52.994 52.037 -0.011 0.000 0.628 179 A CB -0.447 18.635 19.000 0.136 0.000 0.816 179 A HN 0.410 nan 8.150 nan 0.000 0.444 180 I N -1.458 118.882 120.570 -0.383 0.000 2.567 180 I HA -0.254 3.916 4.170 -0.000 0.000 0.257 180 I C 1.916 177.787 176.117 -0.409 0.000 1.184 180 I CA 0.972 62.001 61.300 -0.452 0.000 1.451 180 I CB -0.113 37.458 38.000 -0.716 0.000 1.089 180 I HN 0.611 nan 8.210 nan 0.000 0.441 181 W N 0.930 122.125 121.300 -0.175 0.000 2.364 181 W HA -0.212 4.448 4.660 0.001 0.000 0.281 181 W C 2.214 178.692 176.519 -0.068 0.000 1.219 181 W CA 0.588 57.898 57.345 -0.058 0.000 1.220 181 W CB -0.734 28.739 29.460 0.021 0.000 1.127 181 W HN 0.165 nan 8.180 nan 0.000 0.556 182 N N 0.244 118.922 118.700 -0.037 0.000 2.453 182 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 182 N C 1.289 176.672 175.510 -0.211 0.000 1.041 182 N CA 1.779 54.695 53.050 -0.223 0.000 0.900 182 N CB -0.141 37.878 38.487 -0.781 0.000 0.961 182 N HN 0.248 nan 8.380 nan 0.000 0.443 183 V N -2.101 117.695 119.914 -0.197 0.000 3.253 183 V HA 0.312 4.432 4.120 -0.000 0.000 0.320 183 V C 0.389 176.367 176.094 -0.194 0.000 1.442 183 V CA -0.519 61.684 62.300 -0.163 0.000 1.097 183 V CB 0.012 31.744 31.823 -0.150 0.000 1.008 183 V HN -0.155 nan 8.190 nan 0.000 0.463 184 I N 2.820 123.265 120.570 -0.209 0.000 2.648 184 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 184 I C 0.610 176.502 176.117 -0.375 0.000 1.153 184 I CA 0.419 61.480 61.300 -0.397 0.000 1.426 184 I CB 0.190 37.788 38.000 -0.669 0.000 1.381 184 I HN 0.259 nan 8.210 nan 0.000 0.571 185 N N 5.983 124.492 118.700 -0.319 0.000 2.663 185 N HA 0.032 4.772 4.740 -0.000 0.000 0.250 185 N C 0.626 176.067 175.510 -0.115 0.000 1.129 185 N CA -0.143 52.822 53.050 -0.141 0.000 0.995 185 N CB -0.018 38.440 38.487 -0.047 0.000 1.324 185 N HN 0.473 nan 8.380 nan 0.000 0.512 186 W N 1.188 122.532 121.300 0.072 0.000 2.525 186 W HA -0.046 4.614 4.660 0.001 0.000 0.259 186 W C 2.020 178.572 176.519 0.054 0.000 1.253 186 W CA 0.117 57.505 57.345 0.072 0.000 1.262 186 W CB 0.298 29.786 29.460 0.047 0.000 1.122 186 W HN 0.585 nan 8.180 nan 0.000 0.607 187 E N 0.789 121.123 120.200 0.225 0.000 2.072 187 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 187 E C 2.085 178.766 176.600 0.136 0.000 0.985 187 E CA 1.337 57.831 56.400 0.156 0.000 0.801 187 E CB -0.541 29.225 29.700 0.110 0.000 0.750 187 E HN 0.247 nan 8.360 nan 0.000 0.452 188 N N 0.365 119.132 118.700 0.112 0.000 2.142 188 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 188 N C 1.961 177.548 175.510 0.129 0.000 1.023 188 N CA 1.584 54.694 53.050 0.100 0.000 0.852 188 N CB 0.097 38.628 38.487 0.073 0.000 0.998 188 N HN 0.113 nan 8.380 nan 0.000 0.424 189 V N 0.962 120.966 119.914 0.149 0.000 2.407 189 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 189 V C 2.361 178.611 176.094 0.261 0.000 1.055 189 V CA 1.848 64.278 62.300 0.216 0.000 1.049 189 V CB -0.979 31.000 31.823 0.261 0.000 0.662 189 V HN 0.377 nan 8.190 nan 0.000 0.455 190 T N -0.281 114.426 114.554 0.254 0.000 2.746 190 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 190 T C 1.817 176.636 174.700 0.198 0.000 1.039 190 T CA 1.668 63.897 62.100 0.214 0.000 1.142 190 T CB -0.229 68.734 68.868 0.158 0.000 0.866 190 T HN 0.599 nan 8.240 nan 0.000 0.444 191 E N 0.865 121.152 120.200 0.146 0.000 2.085 191 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 191 E C 2.544 179.199 176.600 0.091 0.000 0.994 191 E CA 0.944 57.405 56.400 0.102 0.000 0.801 191 E CB -0.105 29.644 29.700 0.081 0.000 0.743 191 E HN 0.398 nan 8.360 nan 0.000 0.453 192 R N -0.286 120.285 120.500 0.117 0.000 2.096 192 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 192 R C 2.315 178.661 176.300 0.077 0.000 1.127 192 R CA 1.434 57.592 56.100 0.096 0.000 0.968 192 R CB -0.414 29.964 30.300 0.130 0.000 0.861 192 R HN 0.285 nan 8.270 nan 0.000 0.440 193 Y N 1.038 121.339 120.300 0.002 0.000 2.145 193 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 193 Y C 2.179 177.983 175.900 -0.161 0.000 1.145 193 Y CA 1.503 59.553 58.100 -0.083 0.000 1.148 193 Y CB 0.002 38.452 38.460 -0.018 0.000 0.981 193 Y HN -0.104 nan 8.280 nan 0.000 0.507 194 M N -0.061 119.504 119.600 -0.059 0.000 2.296 194 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 194 M C 2.289 178.477 176.300 -0.186 0.000 1.064 194 M CA 1.394 56.606 55.300 -0.146 0.000 1.109 194 M CB -1.608 31.000 32.600 0.013 0.000 1.396 194 M HN 0.483 nan 8.290 nan 0.000 0.430 195 A N -0.263 122.480 122.820 -0.128 0.000 2.168 195 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 195 A C 1.357 178.847 177.584 -0.156 0.000 1.152 195 A CA 0.778 52.752 52.037 -0.105 0.000 0.716 195 A CB -0.620 18.352 19.000 -0.046 0.000 0.794 195 A HN 0.634 nan 8.150 nan 0.000 0.465 196 C N 0.000 119.132 119.300 -0.280 0.000 2.653 196 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 196 C CA 0.000 58.844 59.018 -0.291 0.000 1.963 196 C CB 0.000 27.640 27.740 -0.166 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568