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 1h4w_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA VKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDS GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.098 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 17 V N 4.062 123.969 119.914 -0.011 0.000 2.435 17 V HA 0.697 4.816 4.120 -0.000 0.000 0.290 17 V C 1.110 177.209 176.094 0.009 0.000 1.030 17 V CA 0.492 62.791 62.300 -0.002 0.000 0.881 17 V CB 1.321 33.149 31.823 0.008 0.000 0.983 17 V HN 1.146 nan 8.190 nan 0.000 0.445 18 G N 3.569 112.373 108.800 0.006 0.000 2.153 18 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 18 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 18 G C 0.492 175.406 174.900 0.023 0.000 0.994 18 G CA 0.277 45.381 45.100 0.006 0.000 0.698 18 G HN 1.287 nan 8.290 nan 0.000 0.521 19 G N -0.725 108.083 108.800 0.012 0.000 2.641 19 G HA2 0.846 4.806 3.960 -0.000 0.000 0.239 19 G HA3 0.846 4.806 3.960 -0.000 0.000 0.239 19 G C -0.298 174.652 174.900 0.084 0.000 1.402 19 G CA -0.378 44.728 45.100 0.011 0.000 1.046 19 G HN 1.248 nan 8.290 nan 0.000 0.565 20 Y N -3.141 117.151 120.300 -0.014 0.000 2.609 20 Y HA 0.684 5.234 4.550 -0.000 0.000 0.342 20 Y C -0.138 175.753 175.900 -0.014 0.000 1.058 20 Y CA -1.435 56.660 58.100 -0.010 0.000 1.055 20 Y CB 0.608 39.066 38.460 -0.004 0.000 1.292 20 Y HN 0.390 nan 8.280 nan 0.000 0.476 21 T N 2.570 117.202 114.554 0.131 0.000 2.799 21 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 21 T C -0.049 174.733 174.700 0.138 0.000 0.947 21 T CA -0.305 61.834 62.100 0.065 0.000 1.141 21 T CB -0.533 68.402 68.868 0.112 0.000 0.891 21 T HN 0.771 nan 8.240 nan 0.000 0.533 22 c N 3.577 122.187 118.600 0.016 0.000 2.689 22 c HA 0.189 4.758 4.570 -0.000 0.000 0.409 22 c C 1.308 175.477 174.090 0.131 0.000 1.293 22 c CA -0.846 55.521 56.329 0.063 0.000 2.136 22 c CB -0.526 41.953 42.510 -0.052 0.000 2.719 22 c HN 0.819 nan 8.230 nan 0.000 0.644 23 E N 1.990 122.234 120.200 0.072 0.000 2.373 23 E HA 0.059 4.409 4.350 -0.000 0.000 0.267 23 E C 0.204 176.704 176.600 -0.167 0.000 1.032 23 E CA -0.228 56.157 56.400 -0.025 0.000 0.889 23 E CB 0.591 30.286 29.700 -0.008 0.000 0.984 23 E HN 0.671 nan 8.360 nan 0.000 0.425 24 E N 5.257 125.201 120.200 -0.427 0.000 2.694 24 E HA -0.214 4.135 4.350 -0.000 0.000 0.250 24 E C -0.293 176.173 176.600 -0.223 0.000 0.963 24 E CA 0.203 56.220 56.400 -0.638 0.000 0.949 24 E CB -0.073 29.288 29.700 -0.566 0.000 0.911 24 E HN 0.613 nan 8.360 nan 0.000 0.500 25 N N 1.548 120.186 118.700 -0.104 0.000 2.714 25 N HA -0.220 4.520 4.740 -0.000 0.000 0.250 25 N C 0.505 175.987 175.510 -0.048 0.000 1.117 25 N CA 1.263 54.293 53.050 -0.033 0.000 0.719 25 N CB -1.580 36.895 38.487 -0.021 0.000 1.081 25 N HN 0.705 nan 8.380 nan 0.000 0.557 26 S N -1.295 114.371 115.700 -0.057 0.000 2.527 26 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 26 S C 0.652 175.213 174.600 -0.066 0.000 0.985 26 S CA 0.179 58.356 58.200 -0.038 0.000 0.921 26 S CB 0.335 63.527 63.200 -0.014 0.000 0.772 26 S HN 0.219 nan 8.310 nan 0.000 0.529 27 L N 2.704 123.826 121.223 -0.168 0.000 2.502 27 L HA 0.439 4.778 4.340 -0.000 0.000 0.247 27 L C -1.787 174.789 176.870 -0.490 0.000 1.180 27 L CA -1.638 52.934 54.840 -0.445 0.000 0.956 27 L CB 1.398 43.118 42.059 -0.563 0.000 1.282 27 L HN -0.031 nan 8.230 nan 0.000 0.470 28 P HA -0.214 nan 4.420 nan 0.000 0.223 28 P C 0.861 178.137 177.300 -0.040 0.000 1.144 28 P CA 1.333 64.385 63.100 -0.079 0.000 0.783 28 P CB -0.042 31.676 31.700 0.030 0.000 0.771 29 Y N -1.219 119.117 120.300 0.061 0.000 2.482 29 Y HA 0.367 4.917 4.550 -0.000 0.000 0.270 29 Y C 1.199 177.148 175.900 0.081 0.000 1.152 29 Y CA -1.037 57.104 58.100 0.068 0.000 1.292 29 Y CB -1.288 37.206 38.460 0.058 0.000 1.070 29 Y HN -0.141 nan 8.280 nan 0.000 0.528 30 Q N 2.766 122.409 119.800 -0.262 0.000 2.296 30 Q HA 0.440 4.780 4.340 -0.000 0.000 0.262 30 Q C -0.489 175.595 176.000 0.140 0.000 0.981 30 Q CA -0.433 55.342 55.803 -0.046 0.000 0.905 30 Q CB 1.255 29.864 28.738 -0.214 0.000 1.186 30 Q HN 0.351 nan 8.270 nan 0.000 0.399 31 V N 0.781 120.823 119.914 0.214 0.000 3.074 31 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 31 V C -0.726 175.540 176.094 0.287 0.000 1.117 31 V CA -0.741 61.691 62.300 0.221 0.000 1.014 31 V CB 2.025 33.925 31.823 0.128 0.000 1.057 31 V HN 0.730 nan 8.190 nan 0.000 0.438 32 S N 2.517 118.301 115.700 0.140 0.000 2.454 32 S HA 0.705 5.175 4.470 -0.000 0.000 0.306 32 S C -0.723 173.802 174.600 -0.126 0.000 1.100 32 S CA -0.747 57.482 58.200 0.048 0.000 1.087 32 S CB 0.711 63.752 63.200 -0.264 0.000 1.019 32 S HN 0.794 nan 8.310 nan 0.000 0.480 33 L N 5.319 126.344 121.223 -0.330 0.000 2.264 33 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 33 L C 0.633 177.190 176.870 -0.522 0.000 1.044 33 L CA -0.636 53.911 54.840 -0.489 0.000 0.807 33 L CB 0.886 42.447 42.059 -0.830 0.000 1.192 33 L HN 0.676 nan 8.230 nan 0.000 0.425 38 G N 1.165 109.920 108.800 -0.075 0.000 2.349 38 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.213 38 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.213 38 G C 0.154 175.010 174.900 -0.075 0.000 1.044 38 G CA 0.381 45.433 45.100 -0.080 0.000 0.633 38 G HN 2.111 nan 8.290 nan 0.000 0.506 39 S N -0.638 115.032 115.700 -0.050 0.000 2.615 39 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 39 S C -0.678 173.928 174.600 0.010 0.000 1.161 39 S CA -0.016 58.159 58.200 -0.043 0.000 0.817 39 S CB 1.656 64.829 63.200 -0.046 0.000 1.131 39 S HN 1.117 nan 8.310 nan 0.000 0.467 40 H N 1.035 120.033 119.070 -0.120 0.000 2.886 40 H HA 0.273 4.829 4.556 -0.000 0.000 0.329 40 H C -0.042 175.272 175.328 -0.024 0.000 1.044 40 H CA 0.674 56.633 56.048 -0.148 0.000 1.456 40 H CB 0.331 29.939 29.762 -0.256 0.000 1.464 40 H HN 0.806 nan 8.280 nan 0.000 0.573 41 F N 2.030 121.532 119.950 -0.747 0.000 2.912 41 F HA 0.394 4.921 4.527 -0.000 0.000 0.357 41 F C -0.632 174.889 175.800 -0.465 0.000 1.003 41 F CA -0.648 57.065 58.000 -0.478 0.000 1.132 41 F CB 0.247 39.086 39.000 -0.268 0.000 1.055 41 F HN 0.352 nan 8.300 nan 0.000 0.572 42 c N 0.581 118.406 118.600 -1.293 0.000 3.311 42 c HA 0.784 5.353 4.570 -0.000 0.000 0.325 42 c C 0.575 174.407 174.090 -0.430 0.000 1.352 42 c CA -0.492 55.421 56.329 -0.692 0.000 1.308 42 c CB 1.182 43.300 42.510 -0.654 0.000 1.619 42 c HN 0.703 nan 8.230 nan 0.000 0.469 43 G N -0.198 108.559 108.800 -0.071 0.000 2.552 43 G HA2 0.847 4.807 3.960 -0.000 0.000 0.318 43 G HA3 0.847 4.807 3.960 -0.000 0.000 0.318 43 G C -0.361 174.554 174.900 0.025 0.000 1.240 43 G CA 0.133 45.299 45.100 0.109 0.000 1.002 43 G HN 1.437 nan 8.290 nan 0.000 0.493 44 G N -1.804 107.054 108.800 0.097 0.000 2.559 44 G HA2 0.532 4.491 3.960 -0.000 0.000 0.291 44 G HA3 0.532 4.491 3.960 -0.000 0.000 0.291 44 G C -1.413 173.578 174.900 0.152 0.000 1.424 44 G CA -0.298 44.856 45.100 0.090 0.000 0.786 44 G HN 0.889 nan 8.290 nan 0.000 0.485 45 S N -0.670 115.126 115.700 0.161 0.000 2.557 45 S HA 0.524 4.993 4.470 -0.000 0.000 0.291 45 S C -0.930 173.782 174.600 0.186 0.000 1.116 45 S CA -0.489 57.841 58.200 0.216 0.000 0.992 45 S CB 1.740 65.057 63.200 0.194 0.000 1.028 45 S HN 0.740 nan 8.310 nan 0.000 0.484 46 L N 4.928 126.277 121.223 0.210 0.000 2.278 46 L HA 0.478 4.817 4.340 -0.000 0.000 0.287 46 L C 0.553 177.520 176.870 0.160 0.000 1.072 46 L CA 0.154 55.099 54.840 0.175 0.000 0.819 46 L CB 0.131 42.288 42.059 0.163 0.000 1.176 46 L HN 0.825 nan 8.230 nan 0.000 0.435 47 I N 0.592 121.252 120.570 0.150 0.000 4.070 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.328 47 I C 0.546 176.730 176.117 0.111 0.000 1.298 47 I CA -0.016 61.350 61.300 0.110 0.000 1.173 47 I CB 0.375 38.427 38.000 0.087 0.000 1.051 47 I HN 0.549 nan 8.210 nan 0.000 0.409 48 S N 0.154 115.949 115.700 0.160 0.000 2.596 48 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 48 S C 0.111 174.810 174.600 0.165 0.000 1.155 48 S CA -0.438 57.860 58.200 0.163 0.000 0.827 48 S CB 1.767 65.095 63.200 0.214 0.000 1.130 48 S HN 0.226 nan 8.310 nan 0.000 0.467 49 E N 0.943 121.222 120.200 0.131 0.000 2.219 49 E HA -0.157 4.192 4.350 -0.000 0.000 0.198 49 E C 1.302 177.942 176.600 0.067 0.000 0.998 49 E CA 1.373 57.828 56.400 0.091 0.000 0.818 49 E CB 0.053 29.795 29.700 0.070 0.000 0.741 49 E HN 0.548 nan 8.360 nan 0.000 0.477 50 Q N -1.461 118.392 119.800 0.089 0.000 2.149 50 Q HA 0.127 4.467 4.340 -0.000 0.000 0.221 50 Q C -1.139 174.668 176.000 -0.322 0.000 0.807 50 Q CA -0.293 55.448 55.803 -0.102 0.000 1.000 50 Q CB 0.597 29.245 28.738 -0.150 0.000 1.157 50 Q HN 0.132 nan 8.270 nan 0.000 0.487 51 W N -0.070 121.237 121.300 0.012 0.000 2.785 51 W HA 0.574 5.233 4.660 -0.000 0.000 0.333 51 W C -0.959 175.575 176.519 0.026 0.000 1.062 51 W CA -0.645 56.705 57.345 0.009 0.000 1.233 51 W CB 1.605 31.058 29.460 -0.011 0.000 1.413 51 W HN -0.310 nan 8.180 nan 0.000 0.489 52 V N 3.607 123.667 119.914 0.243 0.000 2.680 52 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 52 V C -0.573 175.636 176.094 0.192 0.000 1.052 52 V CA -1.125 61.280 62.300 0.175 0.000 0.908 52 V CB 1.891 33.773 31.823 0.098 0.000 1.001 52 V HN 0.276 nan 8.190 nan 0.000 0.431 53 V N 3.350 123.362 119.914 0.163 0.000 2.483 53 V HA 0.778 4.897 4.120 -0.000 0.000 0.295 53 V C 0.153 176.316 176.094 0.114 0.000 1.035 53 V CA 0.162 62.554 62.300 0.153 0.000 0.896 53 V CB 1.702 33.613 31.823 0.147 0.000 0.986 53 V HN 0.982 nan 8.190 nan 0.000 0.447 54 S N 2.598 118.353 115.700 0.091 0.000 2.843 54 S HA 0.868 5.338 4.470 -0.000 0.000 0.301 54 S C -0.804 173.796 174.600 0.000 0.000 1.206 54 S CA 0.112 58.333 58.200 0.036 0.000 0.875 54 S CB 1.654 64.853 63.200 -0.002 0.000 1.248 54 S HN 1.132 nan 8.310 nan 0.000 0.555 55 A N 0.558 123.331 122.820 -0.078 0.000 2.306 55 A HA 0.767 5.087 4.320 -0.000 0.000 0.314 55 A C 1.094 178.551 177.584 -0.212 0.000 1.164 55 A CA 0.131 52.087 52.037 -0.135 0.000 0.822 55 A CB 0.578 19.455 19.000 -0.205 0.000 1.130 55 A HN 1.356 nan 8.150 nan 0.000 0.496 56 A N 1.045 123.687 122.820 -0.296 0.000 2.019 56 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 56 A C 1.692 179.023 177.584 -0.421 0.000 1.164 56 A CA 1.700 53.428 52.037 -0.515 0.000 0.644 56 A CB -0.931 17.361 19.000 -1.181 0.000 0.805 56 A HN 1.071 nan 8.150 nan 0.000 0.449 57 H N -2.362 116.561 119.070 -0.245 0.000 2.563 57 H HA 0.024 4.580 4.556 -0.000 0.000 0.272 57 H C 1.047 176.434 175.328 0.098 0.000 1.005 57 H CA 1.114 57.177 56.048 0.025 0.000 1.171 57 H CB -0.577 29.261 29.762 0.126 0.000 1.351 57 H HN 0.383 nan 8.280 nan 0.000 0.602 58 c N 1.178 119.652 118.600 -0.211 0.000 2.673 58 c HA 0.106 4.676 4.570 -0.000 0.000 0.274 58 c C 0.658 174.855 174.090 0.178 0.000 1.276 58 c CA -0.723 55.609 56.329 0.004 0.000 1.701 58 c CB -2.244 40.205 42.510 -0.102 0.000 1.836 58 c HN 0.533 nan 8.230 nan 0.000 0.596 59 Y N 3.039 123.341 120.300 0.004 0.000 2.610 59 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 59 Y C 0.384 176.278 175.900 -0.009 0.000 1.201 59 Y CA 0.910 59.017 58.100 0.013 0.000 1.465 59 Y CB 0.143 38.598 38.460 -0.007 0.000 1.283 59 Y HN 0.238 nan 8.280 nan 0.000 0.563 60 K N 3.534 123.399 120.400 -0.891 0.000 2.546 60 K HA 0.159 4.479 4.320 -0.000 0.000 0.264 60 K C 0.499 176.590 176.600 -0.848 0.000 0.937 60 K CA -0.489 55.362 56.287 -0.726 0.000 0.833 60 K CB 2.046 34.244 32.500 -0.503 0.000 1.378 60 K HN 0.609 nan 8.250 nan 0.000 0.432 61 T N 0.703 114.938 114.554 -0.533 0.000 2.720 61 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 61 T C 0.590 175.160 174.700 -0.217 0.000 1.037 61 T CA 1.468 63.386 62.100 -0.302 0.000 1.144 61 T CB -0.109 68.678 68.868 -0.134 0.000 0.864 61 T HN 0.291 nan 8.240 nan 0.000 0.444 62 R N 0.413 120.792 120.500 -0.202 0.000 2.480 62 R HA 0.635 4.975 4.340 -0.000 0.000 0.306 62 R C -1.726 174.501 176.300 -0.121 0.000 0.958 62 R CA -0.568 55.452 56.100 -0.135 0.000 0.861 62 R CB 0.597 30.833 30.300 -0.107 0.000 1.171 62 R HN 0.183 nan 8.270 nan 0.000 0.445 63 I N 3.084 123.611 120.570 -0.073 0.000 2.607 63 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 63 I C -0.799 175.302 176.117 -0.028 0.000 1.129 63 I CA -0.813 60.481 61.300 -0.010 0.000 1.042 63 I CB 2.384 40.401 38.000 0.027 0.000 1.242 63 I HN 0.503 nan 8.210 nan 0.000 0.421 64 Q N 5.323 125.104 119.800 -0.033 0.000 2.307 64 Q HA 0.542 4.882 4.340 -0.000 0.000 0.262 64 Q C -1.576 174.374 176.000 -0.083 0.000 0.961 64 Q CA -0.638 55.123 55.803 -0.069 0.000 0.882 64 Q CB 2.120 30.786 28.738 -0.119 0.000 1.264 64 Q HN 0.515 nan 8.270 nan 0.000 0.446 65 V N 5.234 125.117 119.914 -0.053 0.000 2.432 65 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 65 V C -0.114 175.982 176.094 0.004 0.000 1.043 65 V CA -0.396 61.882 62.300 -0.037 0.000 0.925 65 V CB 1.218 33.034 31.823 -0.012 0.000 0.985 65 V HN 0.738 nan 8.190 nan 0.000 0.466 66 R N 5.088 125.581 120.500 -0.012 0.000 2.288 66 R HA 0.625 4.965 4.340 -0.000 0.000 0.326 66 R C -1.236 175.142 176.300 0.130 0.000 0.959 66 R CA -0.599 55.558 56.100 0.095 0.000 0.834 66 R CB 1.277 31.523 30.300 -0.090 0.000 1.157 66 R HN 0.487 nan 8.270 nan 0.000 0.470 70 E N -0.012 120.306 120.200 0.196 0.000 2.283 70 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 70 E C 0.010 176.858 176.600 0.414 0.000 1.031 70 E CA -0.585 55.957 56.400 0.236 0.000 0.868 70 E CB 2.083 31.844 29.700 0.101 0.000 1.094 70 E HN 0.372 nan 8.360 nan 0.000 0.401 71 H N 1.392 120.622 119.070 0.266 0.000 2.010 71 H HA 0.096 4.651 4.556 -0.000 0.000 0.175 71 H C -0.165 175.376 175.328 0.355 0.000 0.966 71 H CA -0.164 56.062 56.048 0.298 0.000 1.080 71 H CB 1.011 30.859 29.762 0.144 0.000 1.072 71 H HN 0.326 nan 8.280 nan 0.000 0.373 72 N N 2.554 121.314 118.700 0.100 0.000 2.462 72 N HA 0.087 4.827 4.740 -0.000 0.000 0.242 72 N C 1.177 176.664 175.510 -0.039 0.000 1.010 72 N CA -0.164 52.892 53.050 0.009 0.000 0.939 72 N CB 0.704 39.221 38.487 0.050 0.000 1.127 72 N HN 0.543 nan 8.380 nan 0.000 0.509 73 I N 0.302 120.749 120.570 -0.204 0.000 3.176 73 I HA 0.031 4.200 4.170 -0.000 0.000 0.275 73 I C 0.999 177.011 176.117 -0.175 0.000 1.298 73 I CA 0.562 61.658 61.300 -0.340 0.000 1.445 73 I CB 0.031 37.583 38.000 -0.747 0.000 1.075 73 I HN 0.067 nan 8.210 nan 0.000 0.482 74 K N 1.107 121.452 120.400 -0.092 0.000 2.354 74 K HA 0.376 4.695 4.320 -0.000 0.000 0.194 74 K C 0.211 176.808 176.600 -0.005 0.000 1.045 74 K CA 0.293 56.553 56.287 -0.045 0.000 1.026 74 K CB 1.150 33.633 32.500 -0.029 0.000 0.866 74 K HN 0.199 nan 8.250 nan 0.000 0.530 75 V N 2.132 122.053 119.914 0.011 0.000 2.604 75 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 75 V C 0.020 176.141 176.094 0.046 0.000 1.043 75 V CA -0.946 61.373 62.300 0.031 0.000 0.888 75 V CB 2.345 34.189 31.823 0.035 0.000 0.995 75 V HN 0.023 nan 8.190 nan 0.000 0.429 76 L N 3.755 125.004 121.223 0.042 0.000 2.418 76 L HA 0.276 4.615 4.340 -0.000 0.000 0.274 76 L C 0.989 177.871 176.870 0.020 0.000 1.135 76 L CA 0.299 55.157 54.840 0.029 0.000 0.870 76 L CB 0.688 42.753 42.059 0.010 0.000 1.154 76 L HN 0.790 nan 8.230 nan 0.000 0.462 77 E N 1.845 122.056 120.200 0.019 0.000 2.447 77 E HA 0.148 4.497 4.350 -0.000 0.000 0.204 77 E C 1.314 177.914 176.600 -0.001 0.000 0.977 77 E CA 0.533 56.948 56.400 0.024 0.000 0.950 77 E CB 0.680 30.414 29.700 0.058 0.000 0.975 77 E HN 0.996 nan 8.360 nan 0.000 0.496 78 G N 1.303 110.085 108.800 -0.030 0.000 2.195 78 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 78 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 78 G C 0.681 175.549 174.900 -0.053 0.000 0.990 78 G CA 0.167 45.239 45.100 -0.046 0.000 0.639 78 G HN 0.169 nan 8.290 nan 0.000 0.514 79 N N 0.665 119.340 118.700 -0.041 0.000 2.184 79 N HA 0.181 4.920 4.740 -0.000 0.000 0.206 79 N C 0.277 175.757 175.510 -0.050 0.000 1.151 79 N CA 0.243 53.273 53.050 -0.034 0.000 0.878 79 N CB 0.661 39.147 38.487 -0.002 0.000 1.014 79 N HN 0.572 nan 8.380 nan 0.000 0.512 80 E N 1.056 121.194 120.200 -0.104 0.000 2.390 80 E HA 0.184 4.534 4.350 -0.000 0.000 0.261 80 E C -0.145 176.306 176.600 -0.249 0.000 1.076 80 E CA 0.364 56.671 56.400 -0.155 0.000 0.905 80 E CB 0.802 30.334 29.700 -0.280 0.000 0.984 80 E HN 0.031 nan 8.360 nan 0.000 0.427 81 Q N 1.535 121.253 119.800 -0.138 0.000 2.294 81 Q HA 0.324 4.664 4.340 -0.000 0.000 0.264 81 Q C -1.352 174.727 176.000 0.131 0.000 0.992 81 Q CA -0.567 55.183 55.803 -0.087 0.000 0.747 81 Q CB 1.092 29.826 28.738 -0.007 0.000 1.262 81 Q HN 0.361 nan 8.270 nan 0.000 0.452 82 F N 3.505 123.441 119.950 -0.023 0.000 2.404 82 F HA 0.550 5.077 4.527 -0.000 0.000 0.354 82 F C 0.096 175.878 175.800 -0.030 0.000 1.122 82 F CA -1.181 56.801 58.000 -0.030 0.000 1.080 82 F CB 0.647 39.627 39.000 -0.033 0.000 1.131 82 F HN 0.324 nan 8.300 nan 0.000 0.471 83 I N 3.813 124.473 120.570 0.150 0.000 2.534 83 I HA 0.270 4.439 4.170 -0.000 0.000 0.288 83 I C -0.373 175.750 176.117 0.011 0.000 1.077 83 I CA -0.869 60.465 61.300 0.057 0.000 1.051 83 I CB 1.814 39.829 38.000 0.025 0.000 1.234 83 I HN 0.364 nan 8.210 nan 0.000 0.425 84 N N 3.741 122.437 118.700 -0.006 0.000 2.525 84 N HA 0.394 5.134 4.740 -0.000 0.000 0.271 84 N C -0.121 175.358 175.510 -0.052 0.000 1.194 84 N CA -0.221 52.811 53.050 -0.031 0.000 0.964 84 N CB 1.610 40.079 38.487 -0.030 0.000 1.126 84 N HN 0.694 nan 8.380 nan 0.000 0.452 85 A N 0.981 123.765 122.820 -0.060 0.000 2.363 85 A HA 0.224 4.544 4.320 -0.000 0.000 0.270 85 A C 1.107 178.643 177.584 -0.081 0.000 1.121 85 A CA -0.537 51.451 52.037 -0.082 0.000 0.800 85 A CB 0.646 19.607 19.000 -0.065 0.000 1.052 85 A HN 0.528 nan 8.150 nan 0.000 0.493 86 V N 1.782 121.631 119.914 -0.109 0.000 2.949 86 V HA 0.286 4.406 4.120 -0.000 0.000 0.245 86 V C 0.715 176.768 176.094 -0.067 0.000 1.086 86 V CA 1.628 63.876 62.300 -0.087 0.000 1.097 86 V CB -0.395 31.366 31.823 -0.103 0.000 0.762 86 V HN 0.840 nan 8.190 nan 0.000 0.470 87 K N 0.437 120.784 120.400 -0.090 0.000 2.501 87 K HA 0.525 4.844 4.320 -0.000 0.000 0.252 87 K C -1.679 174.928 176.600 0.012 0.000 0.934 87 K CA -0.648 55.623 56.287 -0.026 0.000 0.797 87 K CB 2.031 34.517 32.500 -0.022 0.000 1.270 87 K HN 0.227 nan 8.250 nan 0.000 0.431 88 I N 5.868 126.501 120.570 0.105 0.000 2.410 88 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 88 I C -0.631 175.624 176.117 0.231 0.000 1.009 88 I CA -0.789 60.623 61.300 0.186 0.000 1.111 88 I CB 1.575 39.727 38.000 0.253 0.000 1.262 88 I HN 0.450 nan 8.210 nan 0.000 0.443 89 I N 6.405 127.114 120.570 0.231 0.000 2.390 89 I HA 0.410 4.580 4.170 -0.000 0.000 0.283 89 I C 0.119 176.400 176.117 0.273 0.000 1.016 89 I CA -0.524 60.915 61.300 0.232 0.000 1.151 89 I CB 1.072 39.216 38.000 0.240 0.000 1.293 89 I HN 0.491 nan 8.210 nan 0.000 0.458 90 R N 3.342 123.930 120.500 0.148 0.000 2.531 90 R HA 0.270 4.610 4.340 -0.000 0.000 0.273 90 R C 0.285 176.659 176.300 0.123 0.000 1.070 90 R CA -0.758 55.385 56.100 0.071 0.000 1.112 90 R CB 0.674 30.910 30.300 -0.106 0.000 1.049 90 R HN 0.503 nan 8.270 nan 0.000 0.508 91 H N 3.117 122.094 119.070 -0.154 0.000 2.928 91 H HA -0.003 4.553 4.556 -0.000 0.000 0.338 91 H C -1.664 173.568 175.328 -0.160 0.000 1.047 91 H CA -1.242 54.526 56.048 -0.466 0.000 1.435 91 H CB 1.308 30.612 29.762 -0.764 0.000 1.428 91 H HN 0.347 nan 8.280 nan 0.000 0.590 92 P HA -0.120 nan 4.420 nan 0.000 0.217 92 P C 0.393 177.726 177.300 0.056 0.000 1.148 92 P CA 1.838 64.876 63.100 -0.103 0.000 0.828 92 P CB 0.238 31.837 31.700 -0.167 0.000 0.783 93 K N -2.043 118.511 120.400 0.257 0.000 2.446 93 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 93 K C 0.093 176.781 176.600 0.147 0.000 1.027 93 K CA -0.545 55.857 56.287 0.192 0.000 1.166 93 K CB -0.234 32.378 32.500 0.186 0.000 0.869 93 K HN 0.127 nan 8.250 nan 0.000 0.504 94 Y N 2.601 122.924 120.300 0.038 0.000 2.620 94 Y HA -0.056 4.494 4.550 -0.000 0.000 0.330 94 Y C -0.244 175.638 175.900 -0.030 0.000 1.186 94 Y CA -0.414 57.670 58.100 -0.026 0.000 1.467 94 Y CB 0.140 38.582 38.460 -0.030 0.000 1.262 94 Y HN 0.057 nan 8.280 nan 0.000 0.550 95 N N 6.325 124.678 118.700 -0.578 0.000 2.511 95 N HA 0.186 4.925 4.740 -0.000 0.000 0.249 95 N C 0.998 176.001 175.510 -0.844 0.000 0.971 95 N CA -0.559 52.147 53.050 -0.574 0.000 0.938 95 N CB 0.503 38.827 38.487 -0.272 0.000 1.131 95 N HN 0.886 nan 8.380 nan 0.000 0.505 96 R N 2.926 122.892 120.500 -0.888 0.000 2.127 96 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 96 R C 0.232 176.353 176.300 -0.299 0.000 1.134 96 R CA 1.757 57.517 56.100 -0.566 0.000 0.975 96 R CB 0.126 30.259 30.300 -0.278 0.000 0.865 96 R HN 0.661 nan 8.270 nan 0.000 0.447 97 D N -0.911 119.327 120.400 -0.270 0.000 2.137 97 D HA -0.086 4.554 4.640 -0.000 0.000 0.202 97 D C 1.698 177.853 176.300 -0.241 0.000 0.970 97 D CA 1.915 55.791 54.000 -0.208 0.000 0.837 97 D CB 0.029 40.732 40.800 -0.162 0.000 0.981 97 D HN 0.432 nan 8.370 nan 0.000 0.475 98 T N -1.916 112.487 114.554 -0.252 0.000 3.022 98 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 98 T C 1.400 175.917 174.700 -0.306 0.000 1.060 98 T CA -0.177 61.762 62.100 -0.268 0.000 1.013 98 T CB 0.303 69.064 68.868 -0.178 0.000 0.982 98 T HN 0.135 nan 8.240 nan 0.000 0.508 99 L N 0.649 121.726 121.223 -0.244 0.000 4.291 99 L HA -0.144 4.195 4.340 -0.000 0.000 0.413 99 L C -0.125 176.773 176.870 0.046 0.000 1.162 99 L CA 0.362 55.155 54.840 -0.078 0.000 0.961 99 L CB -2.000 39.917 42.059 -0.236 0.000 2.095 99 L HN 0.394 nan 8.230 nan 0.000 0.838 100 D N 1.396 121.785 120.400 -0.019 0.000 2.414 100 D HA 0.112 4.751 4.640 -0.000 0.000 0.242 100 D C 0.969 177.321 176.300 0.086 0.000 1.129 100 D CA 0.486 54.508 54.000 0.036 0.000 0.885 100 D CB 0.396 41.188 40.800 -0.014 0.000 1.198 100 D HN 0.246 nan 8.370 nan 0.000 0.437 101 N N 2.332 121.076 118.700 0.074 0.000 2.738 101 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 101 N C -0.943 174.536 175.510 -0.053 0.000 1.047 101 N CA 0.508 53.515 53.050 -0.071 0.000 0.707 101 N CB -1.014 37.331 38.487 -0.237 0.000 0.937 101 N HN 0.509 nan 8.380 nan 0.000 0.545 102 D N 1.239 121.672 120.400 0.056 0.000 2.551 102 D HA 0.414 5.054 4.640 -0.000 0.000 0.223 102 D C 0.061 176.291 176.300 -0.117 0.000 1.144 102 D CA 0.077 54.104 54.000 0.045 0.000 1.025 102 D CB -0.210 40.721 40.800 0.219 0.000 1.085 102 D HN 0.496 nan 8.370 nan 0.000 0.506 103 I N 1.939 122.351 120.570 -0.264 0.000 2.827 103 I HA 0.469 4.638 4.170 -0.000 0.000 0.298 103 I C -1.743 174.310 176.117 -0.108 0.000 1.235 103 I CA -0.949 60.222 61.300 -0.216 0.000 1.021 103 I CB 1.839 39.587 38.000 -0.420 0.000 1.259 103 I HN 0.182 nan 8.210 nan 0.000 0.427 104 M N 7.237 126.869 119.600 0.054 0.000 2.465 104 M HA 0.525 5.005 4.480 -0.000 0.000 0.284 104 M C -2.349 174.100 176.300 0.248 0.000 1.212 104 M CA -0.617 54.786 55.300 0.171 0.000 0.910 104 M CB 2.275 34.914 32.600 0.065 0.000 1.725 104 M HN 0.506 nan 8.290 nan 0.000 0.477 105 L N 4.636 126.045 121.223 0.311 0.000 2.329 105 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 105 L C -1.109 175.929 176.870 0.281 0.000 1.014 105 L CA -0.766 54.254 54.840 0.300 0.000 0.814 105 L CB 2.094 44.307 42.059 0.256 0.000 1.257 105 L HN 0.679 nan 8.230 nan 0.000 0.424 106 I N 3.141 123.850 120.570 0.232 0.000 2.418 106 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 106 I C -0.348 175.663 176.117 -0.177 0.000 1.008 106 I CA -0.583 60.751 61.300 0.056 0.000 1.104 106 I CB 2.020 40.039 38.000 0.031 0.000 1.264 106 I HN 0.498 nan 8.210 nan 0.000 0.438 107 K N 7.339 127.459 120.400 -0.465 0.000 2.211 107 K HA 0.562 4.882 4.320 -0.000 0.000 0.275 107 K C -0.905 175.400 176.600 -0.492 0.000 1.024 107 K CA -0.564 55.146 56.287 -0.962 0.000 0.887 107 K CB 1.011 32.769 32.500 -1.237 0.000 1.084 107 K HN 0.563 nan 8.250 nan 0.000 0.463 108 L N 3.394 124.358 121.223 -0.433 0.000 2.417 108 L HA 0.076 4.416 4.340 -0.000 0.000 0.268 108 L C 1.745 178.492 176.870 -0.206 0.000 1.158 108 L CA -0.357 54.343 54.840 -0.232 0.000 0.819 108 L CB 1.414 43.379 42.059 -0.157 0.000 1.112 108 L HN 0.864 nan 8.230 nan 0.000 0.458 109 S N 0.218 115.841 115.700 -0.129 0.000 2.419 109 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 109 S C 0.698 175.249 174.600 -0.081 0.000 1.016 109 S CA 0.614 58.756 58.200 -0.097 0.000 0.974 109 S CB -0.285 62.878 63.200 -0.062 0.000 0.786 109 S HN 0.758 nan 8.310 nan 0.000 0.492 110 S N 0.746 116.401 115.700 -0.074 0.000 2.564 110 S HA 0.655 5.125 4.470 -0.000 0.000 0.274 110 S C -3.418 171.151 174.600 -0.051 0.000 1.124 110 S CA -1.776 56.393 58.200 -0.052 0.000 0.869 110 S CB 1.801 64.984 63.200 -0.030 0.000 1.105 110 S HN 0.132 nan 8.310 nan 0.000 0.472 111 P HA 0.331 nan 4.420 nan 0.000 0.271 111 P C -0.231 177.067 177.300 -0.003 0.000 1.216 111 P CA -0.024 63.067 63.100 -0.016 0.000 0.776 111 P CB 0.538 32.240 31.700 0.003 0.000 0.881 112 A N 3.599 126.424 122.820 0.008 0.000 2.386 112 A HA 0.275 4.595 4.320 -0.000 0.000 0.248 112 A C 0.160 177.756 177.584 0.020 0.000 1.082 112 A CA -0.463 51.584 52.037 0.017 0.000 0.789 112 A CB 0.058 19.078 19.000 0.033 0.000 1.025 112 A HN 0.409 nan 8.150 nan 0.000 0.490 113 V N 3.946 123.869 119.914 0.015 0.000 2.408 113 V HA 0.117 4.237 4.120 -0.000 0.000 0.267 113 V C 0.074 176.181 176.094 0.022 0.000 1.047 113 V CA -0.350 61.958 62.300 0.013 0.000 0.937 113 V CB 0.499 32.324 31.823 0.003 0.000 0.999 113 V HN 0.580 nan 8.190 nan 0.000 0.472 114 I N 6.383 126.970 120.570 0.027 0.000 2.416 114 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 114 I C 0.309 176.442 176.117 0.027 0.000 1.051 114 I CA 0.364 61.685 61.300 0.034 0.000 1.375 114 I CB 0.570 38.594 38.000 0.040 0.000 1.407 114 I HN 0.938 nan 8.210 nan 0.000 0.516 115 N N 4.335 123.052 118.700 0.028 0.000 3.506 115 N HA 0.475 5.215 4.740 -0.000 0.000 0.331 115 N C 0.373 175.898 175.510 0.025 0.000 1.631 115 N CA -0.320 52.744 53.050 0.022 0.000 0.786 115 N CB 0.287 38.782 38.487 0.013 0.000 2.023 115 N HN 0.266 nan 8.380 nan 0.000 0.621 116 A N -0.637 122.194 122.820 0.019 0.000 2.015 116 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 116 A C 1.637 179.232 177.584 0.019 0.000 1.163 116 A CA 1.026 53.074 52.037 0.019 0.000 0.646 116 A CB -0.591 18.415 19.000 0.011 0.000 0.806 116 A HN 0.561 nan 8.150 nan 0.000 0.448 117 R N -1.555 118.955 120.500 0.017 0.000 2.334 117 R HA 0.286 4.626 4.340 -0.000 0.000 0.212 117 R C -0.917 175.399 176.300 0.027 0.000 0.897 117 R CA 0.152 56.262 56.100 0.016 0.000 1.056 117 R CB 0.848 31.156 30.300 0.013 0.000 1.046 117 R HN 0.226 nan 8.270 nan 0.000 0.513 118 V N 1.463 121.398 119.914 0.035 0.000 2.532 118 V HA 0.309 4.428 4.120 -0.000 0.000 0.294 118 V C -0.671 175.461 176.094 0.064 0.000 1.036 118 V CA -0.607 61.723 62.300 0.050 0.000 0.876 118 V CB 1.544 33.394 31.823 0.045 0.000 1.012 118 V HN 0.295 nan 8.190 nan 0.000 0.432 119 S N 2.337 118.091 115.700 0.090 0.000 2.688 119 S HA 0.812 5.281 4.470 -0.000 0.000 0.275 119 S C -0.322 174.370 174.600 0.154 0.000 1.175 119 S CA -0.386 57.877 58.200 0.106 0.000 0.818 119 S CB 2.172 65.430 63.200 0.097 0.000 1.157 119 S HN 0.850 nan 8.310 nan 0.000 0.482 120 T N -1.000 113.634 114.554 0.134 0.000 2.927 120 T HA 0.751 5.100 4.350 -0.000 0.000 0.281 120 T C -0.475 174.290 174.700 0.108 0.000 0.998 120 T CA -0.616 61.565 62.100 0.136 0.000 1.019 120 T CB 0.892 69.818 68.868 0.096 0.000 1.061 120 T HN 0.736 nan 8.240 nan 0.000 0.518 121 I N 0.891 121.488 120.570 0.044 0.000 2.603 121 I HA 0.529 4.699 4.170 -0.000 0.000 0.300 121 I C 0.012 176.093 176.117 -0.059 0.000 1.017 121 I CA -0.304 60.932 61.300 -0.107 0.000 1.098 121 I CB 2.098 39.854 38.000 -0.406 0.000 1.279 121 I HN 0.862 nan 8.210 nan 0.000 0.437 122 S N 5.952 121.612 115.700 -0.066 0.000 2.603 122 S HA 0.529 4.999 4.470 -0.000 0.000 0.268 122 S C -0.148 174.438 174.600 -0.024 0.000 1.317 122 S CA -0.595 57.586 58.200 -0.031 0.000 1.012 122 S CB 0.564 63.750 63.200 -0.024 0.000 0.926 122 S HN 0.478 nan 8.310 nan 0.000 0.539 123 L N 3.273 124.497 121.223 0.001 0.000 2.399 123 L HA 0.409 4.748 4.340 -0.000 0.000 0.266 123 L C -1.951 174.941 176.870 0.037 0.000 1.114 123 L CA -2.214 52.641 54.840 0.024 0.000 0.804 123 L CB 0.616 42.691 42.059 0.026 0.000 1.146 123 L HN 0.376 nan 8.230 nan 0.000 0.451 124 P HA 0.105 nan 4.420 nan 0.000 0.275 124 P C -0.706 176.691 177.300 0.163 0.000 1.228 124 P CA -0.258 62.899 63.100 0.095 0.000 0.786 124 P CB 1.045 32.815 31.700 0.116 0.000 0.927 128 P HA 0.322 nan 4.420 nan 0.000 0.270 128 P C -2.455 174.597 177.300 -0.414 0.000 1.223 128 P CA -0.634 62.084 63.100 -0.638 0.000 0.785 128 P CB -0.120 31.255 31.700 -0.542 0.000 0.923 129 P HA 0.144 nan 4.420 nan 0.000 0.271 129 P C -0.884 176.265 177.300 -0.252 0.000 1.216 129 P CA 0.179 63.061 63.100 -0.364 0.000 0.776 129 P CB 0.590 31.918 31.700 -0.619 0.000 0.881 133 G N 0.738 109.517 108.800 -0.036 0.000 2.234 133 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.235 133 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.235 133 G C 0.506 175.384 174.900 -0.037 0.000 0.997 133 G CA 0.594 45.672 45.100 -0.037 0.000 0.623 133 G HN 1.708 nan 8.290 nan 0.000 0.514 134 T N 1.378 115.908 114.554 -0.040 0.000 2.901 134 T HA 0.423 4.773 4.350 -0.000 0.000 0.301 134 T C 0.250 174.929 174.700 -0.036 0.000 1.012 134 T CA 0.406 62.484 62.100 -0.037 0.000 1.135 134 T CB 1.755 70.595 68.868 -0.045 0.000 0.936 134 T HN 0.446 nan 8.240 nan 0.000 0.539 135 E N 1.609 121.795 120.200 -0.023 0.000 2.259 135 E HA 0.356 4.705 4.350 -0.000 0.000 0.281 135 E C -0.833 175.761 176.600 -0.012 0.000 1.027 135 E CA -0.658 55.733 56.400 -0.015 0.000 0.838 135 E CB 0.390 30.096 29.700 0.010 0.000 1.066 135 E HN 0.662 nan 8.360 nan 0.000 0.401 136 c N 3.450 122.038 118.600 -0.020 0.000 2.913 136 c HA 0.568 5.137 4.570 -0.000 0.000 0.322 136 c C -0.941 173.149 174.090 -0.000 0.000 1.292 136 c CA -0.962 55.356 56.329 -0.019 0.000 1.649 136 c CB 1.032 43.512 42.510 -0.051 0.000 2.139 136 c HN 0.743 nan 8.230 nan 0.000 0.475 137 L N 2.051 123.280 121.223 0.009 0.000 2.325 137 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 137 L C -0.855 176.017 176.870 0.004 0.000 1.004 137 L CA -0.065 54.794 54.840 0.030 0.000 0.823 137 L CB 0.449 42.553 42.059 0.074 0.000 1.236 137 L HN 0.584 nan 8.230 nan 0.000 0.415 138 I N 4.095 124.651 120.570 -0.024 0.000 2.493 138 I HA 0.666 4.836 4.170 -0.000 0.000 0.298 138 I C -0.252 175.829 176.117 -0.059 0.000 0.998 138 I CA -0.349 60.932 61.300 -0.031 0.000 1.137 138 I CB 2.004 39.984 38.000 -0.033 0.000 1.310 138 I HN 0.753 nan 8.210 nan 0.000 0.445 139 S N 3.106 118.771 115.700 -0.059 0.000 2.579 139 S HA 1.000 5.470 4.470 -0.000 0.000 0.272 139 S C -0.560 173.927 174.600 -0.189 0.000 1.141 139 S CA -0.722 57.376 58.200 -0.170 0.000 0.843 139 S CB 2.433 65.506 63.200 -0.212 0.000 1.122 139 S HN 1.136 nan 8.310 nan 0.000 0.468 140 G N -0.260 108.332 108.800 -0.348 0.000 2.316 140 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 140 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 140 G C -1.551 173.094 174.900 -0.424 0.000 1.399 140 G CA -0.804 44.103 45.100 -0.321 0.000 0.833 140 G HN 0.643 nan 8.290 nan 0.000 0.565 141 W N 1.347 122.582 121.300 -0.108 0.000 3.015 141 W HA 0.421 5.081 4.660 -0.000 0.000 0.429 141 W C 0.977 177.507 176.519 0.017 0.000 0.976 141 W CA -0.188 57.043 57.345 -0.190 0.000 2.086 141 W CB 0.879 29.991 29.460 -0.579 0.000 1.125 141 W HN 0.805 nan 8.180 nan 0.000 0.721 142 G N 1.106 110.060 108.800 0.256 0.000 2.621 142 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.271 142 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.271 142 G C 0.072 175.085 174.900 0.188 0.000 1.236 142 G CA -0.433 44.867 45.100 0.333 0.000 0.958 142 G HN -0.054 nan 8.290 nan 0.000 0.512 143 N N -0.718 118.012 118.700 0.050 0.000 2.356 143 N HA -0.015 4.724 4.740 -0.000 0.000 0.252 143 N C 1.444 176.852 175.510 -0.170 0.000 1.241 143 N CA 0.806 53.632 53.050 -0.373 0.000 0.861 143 N CB 0.931 39.209 38.487 -0.348 0.000 1.075 143 N HN 0.489 nan 8.380 nan 0.000 0.461 144 T N 0.349 114.794 114.554 -0.181 0.000 3.092 144 T HA 0.312 4.662 4.350 -0.000 0.000 0.258 144 T C 0.608 175.274 174.700 -0.056 0.000 1.031 144 T CA -0.154 61.895 62.100 -0.085 0.000 0.925 144 T CB -0.251 68.582 68.868 -0.059 0.000 1.036 144 T HN 0.270 nan 8.240 nan 0.000 0.544 145 L N 0.352 121.530 121.223 -0.074 0.000 2.341 145 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 145 L C 0.956 177.819 176.870 -0.012 0.000 1.009 145 L CA -0.970 53.864 54.840 -0.010 0.000 0.819 145 L CB 2.130 44.195 42.059 0.010 0.000 1.323 145 L HN -0.075 nan 8.230 nan 0.000 0.425 146 S N 0.778 116.506 115.700 0.047 0.000 2.461 146 S HA 0.215 4.685 4.470 -0.000 0.000 0.228 146 S C -0.203 174.206 174.600 -0.319 0.000 1.005 146 S CA 0.843 59.024 58.200 -0.032 0.000 0.942 146 S CB 0.001 63.285 63.200 0.139 0.000 0.776 146 S HN 0.325 nan 8.310 nan 0.000 0.514 147 F N 0.082 120.141 119.950 0.182 0.000 2.578 147 F HA 0.597 5.124 4.527 -0.000 0.000 0.311 147 F C 0.698 176.548 175.800 0.083 0.000 1.094 147 F CA -0.262 57.832 58.000 0.157 0.000 0.923 147 F CB 1.605 40.675 39.000 0.117 0.000 1.230 147 F HN 0.208 nan 8.300 nan 0.000 0.450 148 G N 1.259 110.196 108.800 0.229 0.000 2.681 148 G HA2 0.378 4.338 3.960 -0.000 0.000 0.220 148 G HA3 0.378 4.338 3.960 -0.000 0.000 0.220 148 G C -1.405 173.527 174.900 0.053 0.000 1.353 148 G CA -0.408 44.773 45.100 0.134 0.000 0.872 148 G HN 1.585 nan 8.290 nan 0.000 0.557 149 A N -0.369 122.460 122.820 0.015 0.000 2.459 149 A HA 0.699 5.019 4.320 -0.000 0.000 0.296 149 A C -1.182 176.322 177.584 -0.134 0.000 1.039 149 A CA 0.518 52.490 52.037 -0.108 0.000 0.698 149 A CB 2.182 21.180 19.000 -0.004 0.000 1.261 149 A HN 1.241 nan 8.150 nan 0.000 0.405 150 D N 1.597 121.814 120.400 -0.304 0.000 2.375 150 D HA 0.376 5.016 4.640 -0.000 0.000 0.241 150 D C -1.818 174.308 176.300 -0.290 0.000 1.361 150 D CA 0.079 53.977 54.000 -0.171 0.000 0.995 150 D CB 0.676 41.430 40.800 -0.076 0.000 1.312 150 D HN 0.354 nan 8.370 nan 0.000 0.576 151 Y N 3.644 123.977 120.300 0.056 0.000 2.341 151 Y HA 0.352 4.902 4.550 -0.000 0.000 0.340 151 Y C -1.382 174.549 175.900 0.053 0.000 0.997 151 Y CA -1.428 56.710 58.100 0.063 0.000 1.149 151 Y CB 1.047 39.552 38.460 0.075 0.000 1.171 151 Y HN 0.168 nan 8.280 nan 0.000 0.494 152 P HA 0.111 nan 4.420 nan 0.000 0.277 152 P C -0.384 177.006 177.300 0.151 0.000 1.240 152 P CA -0.240 62.932 63.100 0.121 0.000 0.798 152 P CB 1.793 33.536 31.700 0.072 0.000 0.979 153 D N 0.243 120.700 120.400 0.094 0.000 2.213 153 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 153 D C 0.329 176.692 176.300 0.104 0.000 0.961 153 D CA 1.108 55.144 54.000 0.060 0.000 0.853 153 D CB 0.440 41.255 40.800 0.026 0.000 0.967 153 D HN 0.535 nan 8.370 nan 0.000 0.496 154 E N 0.490 120.723 120.200 0.055 0.000 2.242 154 E HA 0.271 4.621 4.350 -0.000 0.000 0.275 154 E C -0.455 176.060 176.600 -0.143 0.000 1.002 154 E CA -0.940 55.388 56.400 -0.119 0.000 0.841 154 E CB 2.064 31.625 29.700 -0.232 0.000 1.109 154 E HN -0.100 nan 8.360 nan 0.000 0.394 155 L N 3.170 124.165 121.223 -0.381 0.000 2.499 155 L HA 0.024 4.364 4.340 -0.000 0.000 0.273 155 L C -0.556 176.031 176.870 -0.472 0.000 1.195 155 L CA 0.598 54.940 54.840 -0.830 0.000 0.882 155 L CB 0.069 41.681 42.059 -0.746 0.000 1.133 155 L HN 0.280 nan 8.230 nan 0.000 0.483 156 K N 4.240 124.343 120.400 -0.494 0.000 2.156 156 K HA 0.490 4.810 4.320 -0.000 0.000 0.254 156 K C -0.977 175.377 176.600 -0.410 0.000 0.950 156 K CA -0.412 55.665 56.287 -0.350 0.000 0.849 156 K CB 1.626 33.980 32.500 -0.242 0.000 1.100 156 K HN 0.619 nan 8.250 nan 0.000 0.434 157 c N 1.907 120.172 118.600 -0.559 0.000 2.614 157 c HA 0.697 5.267 4.570 -0.000 0.000 0.320 157 c C -0.962 172.721 174.090 -0.678 0.000 1.200 157 c CA -0.784 55.133 56.329 -0.688 0.000 1.700 157 c CB 1.146 43.060 42.510 -0.994 0.000 2.275 157 c HN 0.738 nan 8.230 nan 0.000 0.492 158 L N 3.024 124.064 121.223 -0.306 0.000 2.543 158 L HA 0.514 4.854 4.340 -0.000 0.000 0.265 158 L C -1.480 175.440 176.870 0.083 0.000 0.945 158 L CA 0.165 54.976 54.840 -0.048 0.000 0.869 158 L CB 1.689 43.751 42.059 0.005 0.000 1.294 158 L HN 0.620 nan 8.230 nan 0.000 0.405 159 D N 4.841 125.370 120.400 0.215 0.000 2.274 159 D HA 0.721 5.361 4.640 -0.000 0.000 0.239 159 D C -0.665 175.773 176.300 0.229 0.000 1.104 159 D CA 0.080 54.195 54.000 0.192 0.000 0.840 159 D CB 2.075 43.002 40.800 0.213 0.000 1.100 159 D HN 0.745 nan 8.370 nan 0.000 0.477 160 A N 3.618 126.496 122.820 0.097 0.000 2.572 160 A HA 0.692 5.012 4.320 -0.000 0.000 0.295 160 A C -2.878 174.601 177.584 -0.175 0.000 1.072 160 A CA -1.288 50.717 52.037 -0.054 0.000 0.691 160 A CB 2.540 21.491 19.000 -0.082 0.000 1.291 160 A HN 0.264 nan 8.150 nan 0.000 0.404 161 P HA 0.445 nan 4.420 nan 0.000 0.287 161 P C -0.493 176.697 177.300 -0.184 0.000 1.270 161 P CA -0.303 62.673 63.100 -0.206 0.000 0.844 161 P CB 1.474 33.055 31.700 -0.198 0.000 1.068 162 V N 3.567 123.432 119.914 -0.081 0.000 2.572 162 V HA 0.057 4.176 4.120 -0.000 0.000 0.291 162 V C 1.040 177.123 176.094 -0.020 0.000 1.039 162 V CA 0.084 62.385 62.300 0.002 0.000 1.055 162 V CB -0.047 31.812 31.823 0.060 0.000 0.969 162 V HN 0.368 nan 8.190 nan 0.000 0.482 163 L N 3.824 125.049 121.223 0.004 0.000 2.416 163 L HA 0.495 4.835 4.340 -0.000 0.000 0.262 163 L C 0.910 177.798 176.870 0.030 0.000 1.093 163 L CA -0.588 54.248 54.840 -0.007 0.000 0.801 163 L CB 1.510 43.559 42.059 -0.018 0.000 1.191 163 L HN 0.784 nan 8.230 nan 0.000 0.459 164 T N -2.400 112.164 114.554 0.015 0.000 2.898 164 T HA 0.064 4.414 4.350 -0.000 0.000 0.301 164 T C 0.790 175.514 174.700 0.040 0.000 1.049 164 T CA -0.690 61.423 62.100 0.021 0.000 1.095 164 T CB 1.120 69.994 68.868 0.009 0.000 0.976 164 T HN 0.475 nan 8.240 nan 0.000 0.539 165 Q N 1.010 120.836 119.800 0.044 0.000 2.226 165 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 165 Q C 2.583 178.612 176.000 0.049 0.000 0.975 165 Q CA 1.675 57.513 55.803 0.058 0.000 0.866 165 Q CB -1.031 27.738 28.738 0.051 0.000 0.915 165 Q HN 0.938 nan 8.270 nan 0.000 0.440 166 A N 1.406 124.246 122.820 0.033 0.000 1.858 166 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 166 A C 2.007 179.608 177.584 0.027 0.000 1.190 166 A CA 1.640 53.694 52.037 0.028 0.000 0.617 166 A CB -0.496 18.515 19.000 0.018 0.000 0.827 166 A HN 0.406 nan 8.150 nan 0.000 0.443 167 E N -1.135 119.078 120.200 0.021 0.000 2.110 167 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 167 E C 2.082 178.691 176.600 0.015 0.000 0.988 167 E CA 1.057 57.464 56.400 0.011 0.000 0.804 167 E CB -0.420 29.283 29.700 0.004 0.000 0.745 167 E HN 0.670 nan 8.360 nan 0.000 0.458 168 c N 1.369 119.993 118.600 0.041 0.000 2.436 168 c HA -0.137 4.433 4.570 -0.000 0.000 0.277 168 c C 2.400 176.555 174.090 0.108 0.000 1.241 168 c CA 1.035 57.409 56.329 0.074 0.000 1.721 168 c CB -0.547 42.015 42.510 0.086 0.000 2.043 168 c HN 0.329 nan 8.230 nan 0.000 0.472 169 K N 0.517 120.972 120.400 0.092 0.000 2.148 169 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 169 K C 2.177 178.823 176.600 0.076 0.000 1.050 169 K CA 1.433 57.783 56.287 0.104 0.000 0.942 169 K CB -0.306 32.242 32.500 0.081 0.000 0.724 169 K HN 0.559 nan 8.250 nan 0.000 0.446 170 A N 0.967 123.809 122.820 0.036 0.000 1.969 170 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 170 A C 2.113 179.676 177.584 -0.034 0.000 1.169 170 A CA 1.613 53.656 52.037 0.010 0.000 0.635 170 A CB -0.294 18.707 19.000 0.002 0.000 0.810 170 A HN 0.149 nan 8.150 nan 0.000 0.445 171 S N -1.869 113.771 115.700 -0.099 0.000 2.414 171 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 171 S C -0.120 174.179 174.600 -0.501 0.000 1.022 171 S CA 0.666 58.667 58.200 -0.331 0.000 0.958 171 S CB -0.221 62.694 63.200 -0.476 0.000 0.797 171 S HN 0.610 nan 8.310 nan 0.000 0.493 172 Y N 0.802 121.134 120.300 0.053 0.000 2.511 172 Y HA 0.395 4.945 4.550 -0.000 0.000 0.356 172 Y C -2.944 173.024 175.900 0.113 0.000 1.002 172 Y CA -3.178 54.985 58.100 0.105 0.000 1.127 172 Y CB -0.062 38.470 38.460 0.121 0.000 1.137 172 Y HN 0.004 nan 8.280 nan 0.000 0.652 173 P HA 0.024 nan 4.420 nan 0.000 0.260 173 P C 1.000 178.386 177.300 0.144 0.000 1.172 173 P CA 1.632 64.814 63.100 0.137 0.000 0.760 173 P CB 0.565 32.323 31.700 0.098 0.000 0.773 174 G N 3.081 111.951 108.800 0.117 0.000 2.187 174 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 174 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 174 G C 0.727 175.686 174.900 0.098 0.000 1.000 174 G CA 0.432 45.587 45.100 0.093 0.000 0.718 174 G HN 0.581 nan 8.290 nan 0.000 0.519 175 K N -1.026 119.465 120.400 0.152 0.000 2.450 175 K HA 0.306 4.626 4.320 -0.000 0.000 0.206 175 K C 0.550 177.267 176.600 0.196 0.000 1.148 175 K CA -0.344 56.026 56.287 0.139 0.000 1.014 175 K CB 0.913 33.526 32.500 0.188 0.000 0.966 175 K HN 0.300 nan 8.250 nan 0.000 0.566 176 I N 3.226 123.918 120.570 0.204 0.000 2.325 176 I HA 0.076 4.246 4.170 -0.000 0.000 0.291 176 I C 0.945 177.142 176.117 0.133 0.000 1.019 176 I CA 0.051 61.466 61.300 0.192 0.000 1.302 176 I CB 0.619 38.720 38.000 0.169 0.000 1.401 176 I HN 0.111 nan 8.210 nan 0.000 0.485 177 T N 2.378 117.011 114.554 0.131 0.000 2.893 177 T HA 0.322 4.672 4.350 -0.000 0.000 0.279 177 T C 1.057 175.815 174.700 0.096 0.000 0.991 177 T CA -0.707 61.449 62.100 0.093 0.000 0.950 177 T CB 1.141 70.055 68.868 0.077 0.000 1.223 177 T HN 0.455 nan 8.240 nan 0.000 0.585 178 N N 0.696 119.437 118.700 0.068 0.000 2.453 178 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 178 N C 1.747 177.301 175.510 0.073 0.000 1.041 178 N CA 1.199 54.282 53.050 0.056 0.000 0.900 178 N CB -0.256 38.243 38.487 0.021 0.000 0.961 178 N HN 0.782 nan 8.380 nan 0.000 0.443 179 S N -0.709 115.056 115.700 0.108 0.000 2.575 179 S HA 0.225 4.694 4.470 -0.000 0.000 0.215 179 S C 0.695 175.449 174.600 0.256 0.000 0.966 179 S CA -0.295 58.010 58.200 0.175 0.000 0.911 179 S CB 0.084 63.424 63.200 0.234 0.000 0.780 179 S HN 0.057 nan 8.310 nan 0.000 0.514 180 M N 1.527 121.265 119.600 0.231 0.000 2.598 180 M HA 0.691 5.171 4.480 -0.000 0.000 0.317 180 M C -1.035 175.462 176.300 0.327 0.000 1.179 180 M CA -1.052 54.401 55.300 0.254 0.000 0.936 180 M CB 2.120 34.824 32.600 0.173 0.000 1.713 180 M HN 0.346 nan 8.290 nan 0.000 0.460 181 F N -0.796 119.188 119.950 0.057 0.000 2.668 181 F HA 0.790 5.317 4.527 -0.000 0.000 0.309 181 F C -1.739 174.097 175.800 0.060 0.000 1.117 181 F CA -1.492 56.535 58.000 0.045 0.000 0.951 181 F CB 0.724 39.747 39.000 0.040 0.000 1.323 181 F HN 0.510 nan 8.300 nan 0.000 0.451 182 c N 1.819 120.432 118.600 0.021 0.000 2.391 182 c HA 0.875 5.445 4.570 -0.000 0.000 0.339 182 c C -0.412 173.639 174.090 -0.066 0.000 1.205 182 c CA -0.699 55.586 56.329 -0.073 0.000 1.937 182 c CB 1.207 43.711 42.510 -0.010 0.000 2.341 182 c HN 0.692 nan 8.230 nan 0.000 0.516 183 V N 3.409 123.281 119.914 -0.070 0.000 2.462 183 V HA 0.344 4.463 4.120 -0.000 0.000 0.288 183 V C -0.995 175.040 176.094 -0.099 0.000 1.020 183 V CA -0.247 61.956 62.300 -0.162 0.000 0.857 183 V CB 0.563 32.109 31.823 -0.460 0.000 1.013 183 V HN 0.698 nan 8.190 nan 0.000 0.431 184 F N 4.107 124.074 119.950 0.029 0.000 2.410 184 F HA 0.465 4.992 4.527 -0.000 0.000 0.349 184 F C 1.291 177.108 175.800 0.029 0.000 1.117 184 F CA -0.699 57.318 58.000 0.028 0.000 1.104 184 F CB 1.225 40.244 39.000 0.032 0.000 1.122 184 F HN 0.303 nan 8.300 nan 0.000 0.483 185 L N 2.316 123.633 121.223 0.156 0.000 2.265 185 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 185 L C 2.355 179.295 176.870 0.117 0.000 1.117 185 L CA 0.922 55.822 54.840 0.100 0.000 0.782 185 L CB -0.375 41.717 42.059 0.056 0.000 0.914 185 L HN 0.669 nan 8.230 nan 0.000 0.441 186 E N 1.125 121.415 120.200 0.149 0.000 2.427 186 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 186 E C 0.866 177.534 176.600 0.113 0.000 1.028 186 E CA 0.753 57.219 56.400 0.110 0.000 0.864 186 E CB -0.115 29.640 29.700 0.091 0.000 0.813 186 E HN 0.291 nan 8.360 nan 0.000 0.514 187 G N 2.035 110.928 108.800 0.156 0.000 3.399 187 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.685 187 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.685 187 G C -0.723 174.232 174.900 0.091 0.000 0.952 187 G CA -0.073 45.119 45.100 0.153 0.000 0.793 187 G HN 0.236 nan 8.290 nan 0.000 0.492 188 K N 0.543 120.953 120.400 0.017 0.000 7.219 188 K HA -0.035 4.285 4.320 -0.000 0.000 0.683 188 K C -0.274 176.434 176.600 0.180 0.000 2.548 188 K CA 1.668 57.983 56.287 0.046 0.000 1.868 188 K CB -0.084 32.353 32.500 -0.105 0.000 1.932 188 K HN 1.130 nan 8.250 nan 0.000 0.297 189 D N -0.134 120.340 120.400 0.123 0.000 2.755 189 D HA 0.284 4.924 4.640 -0.000 0.000 0.277 189 D C -0.989 175.351 176.300 0.067 0.000 1.261 189 D CA 0.176 54.244 54.000 0.113 0.000 0.759 189 D CB 1.191 42.032 40.800 0.068 0.000 1.279 189 D HN 0.339 nan 8.370 nan 0.000 0.420 190 S N -0.411 115.330 115.700 0.069 0.000 2.713 190 S HA 0.814 5.283 4.470 -0.000 0.000 0.277 190 S C 0.086 174.682 174.600 -0.007 0.000 1.168 190 S CA -0.415 57.814 58.200 0.049 0.000 0.994 190 S CB 1.509 64.773 63.200 0.106 0.000 1.054 190 S HN 0.769 nan 8.310 nan 0.000 0.555 191 c N -0.839 117.765 118.600 0.007 0.000 3.276 191 c HA 0.425 4.995 4.570 -0.000 0.000 0.370 191 c C -1.302 172.827 174.090 0.065 0.000 1.624 191 c CA -0.561 55.764 56.329 -0.008 0.000 1.179 191 c CB 0.708 43.199 42.510 -0.031 0.000 1.909 191 c HN 0.945 nan 8.230 nan 0.000 0.434 192 Q N 1.267 121.119 119.800 0.087 0.000 2.304 192 Q HA 0.135 4.475 4.340 -0.000 0.000 0.315 192 Q C 0.511 176.687 176.000 0.293 0.000 1.075 192 Q CA 1.202 57.114 55.803 0.182 0.000 0.988 192 Q CB 0.100 28.965 28.738 0.213 0.000 1.146 192 Q HN 0.766 nan 8.270 nan 0.000 0.383 193 R N 1.440 122.092 120.500 0.254 0.000 3.840 193 R HA -0.170 4.170 4.340 -0.000 0.000 0.464 193 R C -0.078 176.406 176.300 0.307 0.000 0.986 193 R CA 1.059 57.319 56.100 0.267 0.000 1.305 193 R CB -0.933 29.574 30.300 0.345 0.000 1.950 193 R HN 0.548 nan 8.270 nan 0.000 0.526 194 D N 0.595 121.129 120.400 0.224 0.000 2.346 194 D HA 0.079 4.719 4.640 -0.000 0.000 0.206 194 D C 0.110 176.494 176.300 0.140 0.000 1.001 194 D CA 0.473 54.580 54.000 0.178 0.000 0.871 194 D CB 0.165 41.035 40.800 0.116 0.000 0.943 194 D HN 0.102 nan 8.370 nan 0.000 0.518 195 S N -0.296 115.486 115.700 0.137 0.000 2.599 195 S HA 0.226 4.696 4.470 -0.000 0.000 0.303 195 S C 1.573 176.182 174.600 0.015 0.000 1.267 195 S CA 0.899 59.174 58.200 0.124 0.000 1.055 195 S CB 0.676 64.024 63.200 0.246 0.000 0.790 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.152 110.958 108.800 0.009 0.000 2.225 196 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 196 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 196 G C 0.461 175.394 174.900 0.056 0.000 0.988 196 G CA 0.056 45.144 45.100 -0.019 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.527 197 G N 0.783 109.639 108.800 0.094 0.000 2.651 197 G HA2 0.572 4.532 3.960 -0.000 0.000 0.260 197 G HA3 0.572 4.532 3.960 -0.000 0.000 0.260 197 G C -1.829 173.159 174.900 0.146 0.000 1.216 197 G CA -0.119 45.055 45.100 0.123 0.000 0.913 197 G HN 0.394 nan 8.290 nan 0.000 0.535 198 P HA 0.376 nan 4.420 nan 0.000 0.284 198 P C -0.956 176.404 177.300 0.101 0.000 1.258 198 P CA -0.483 62.709 63.100 0.153 0.000 0.824 198 P CB 2.057 33.898 31.700 0.235 0.000 1.038 199 V N 3.064 123.011 119.914 0.055 0.000 2.380 199 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 199 V C 0.092 176.184 176.094 -0.003 0.000 1.015 199 V CA -0.634 61.645 62.300 -0.035 0.000 0.834 199 V CB 1.820 33.546 31.823 -0.161 0.000 1.009 199 V HN 0.269 nan 8.190 nan 0.000 0.428 200 V N 4.167 124.075 119.914 -0.011 0.000 2.398 200 V HA 0.504 4.624 4.120 -0.000 0.000 0.286 200 V C -0.206 175.873 176.094 -0.025 0.000 1.026 200 V CA -0.324 61.949 62.300 -0.045 0.000 0.868 200 V CB 1.662 33.430 31.823 -0.091 0.000 0.982 200 V HN 0.967 nan 8.190 nan 0.000 0.443 201 c N 3.548 122.128 118.600 -0.033 0.000 2.431 201 c HA 0.461 5.031 4.570 -0.000 0.000 0.321 201 c C 0.697 174.767 174.090 -0.033 0.000 1.202 201 c CA -1.180 55.133 56.329 -0.027 0.000 1.398 201 c CB 0.230 42.721 42.510 -0.032 0.000 2.047 201 c HN 1.059 nan 8.230 nan 0.000 0.465 202 N N 1.530 120.217 118.700 -0.022 0.000 2.727 202 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 202 N C 1.024 176.519 175.510 -0.025 0.000 1.048 202 N CA 0.729 53.766 53.050 -0.021 0.000 0.714 202 N CB -0.893 37.577 38.487 -0.028 0.000 0.959 202 N HN 1.565 nan 8.380 nan 0.000 0.544 203 G N -1.035 107.748 108.800 -0.029 0.000 2.168 203 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.263 203 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.263 203 G C -0.007 174.848 174.900 -0.075 0.000 0.977 203 G CA 1.125 46.198 45.100 -0.045 0.000 0.659 203 G HN 0.567 nan 8.290 nan 0.000 0.533 210 Q N 2.031 121.857 119.800 0.044 0.000 2.339 210 Q HA 0.474 4.814 4.340 -0.000 0.000 0.205 210 Q C 0.663 176.796 176.000 0.221 0.000 0.925 210 Q CA 0.975 56.815 55.803 0.063 0.000 0.898 210 Q CB 1.270 30.002 28.738 -0.009 0.000 1.013 210 Q HN 0.775 nan 8.270 nan 0.000 0.504 211 G N -0.656 108.318 108.800 0.290 0.000 2.695 211 G HA2 0.529 4.488 3.960 -0.000 0.000 0.290 211 G HA3 0.529 4.488 3.960 -0.000 0.000 0.290 211 G C -1.594 173.467 174.900 0.268 0.000 1.410 211 G CA -0.398 44.952 45.100 0.417 0.000 0.844 211 G HN -0.078 nan 8.290 nan 0.000 0.478 212 V N 0.454 120.548 119.914 0.299 0.000 2.540 212 V HA 0.365 4.485 4.120 -0.000 0.000 0.302 212 V C 0.246 176.505 176.094 0.274 0.000 1.035 212 V CA -0.747 61.694 62.300 0.234 0.000 0.873 212 V CB 1.713 33.634 31.823 0.163 0.000 0.992 212 V HN 0.638 nan 8.190 nan 0.000 0.428 213 V N 3.997 124.067 119.914 0.261 0.000 2.509 213 V HA 0.072 4.191 4.120 -0.000 0.000 0.297 213 V C 1.102 177.212 176.094 0.027 0.000 1.014 213 V CA 1.274 63.641 62.300 0.111 0.000 1.127 213 V CB 0.698 32.602 31.823 0.135 0.000 0.925 213 V HN 1.084 nan 8.190 nan 0.000 0.480 214 S N 5.108 120.708 115.700 -0.166 0.000 3.142 214 S HA 0.358 4.828 4.470 -0.000 0.000 0.223 214 S C 0.058 174.698 174.600 0.067 0.000 0.939 214 S CA 0.110 58.358 58.200 0.080 0.000 0.826 214 S CB 0.497 63.760 63.200 0.105 0.000 0.823 214 S HN 0.886 nan 8.310 nan 0.000 0.612 215 W N -0.169 120.916 121.300 -0.359 0.000 2.874 215 W HA 0.628 5.288 4.660 0.000 0.000 0.403 215 W C -0.505 175.756 176.519 -0.430 0.000 1.144 215 W CA -0.413 56.713 57.345 -0.365 0.000 1.175 215 W CB 0.306 29.553 29.460 -0.355 0.000 1.483 215 W HN 0.652 nan 8.180 nan 0.000 0.591 216 G N -0.010 108.745 108.800 -0.076 0.000 2.338 216 G HA2 0.406 4.365 3.960 -0.000 0.000 0.295 216 G HA3 0.406 4.365 3.960 -0.000 0.000 0.295 216 G C -2.018 172.923 174.900 0.068 0.000 1.461 216 G CA -0.911 44.008 45.100 -0.302 0.000 0.817 216 G HN 0.755 nan 8.290 nan 0.000 0.556 220 c N -0.102 117.864 118.600 -1.056 0.000 3.158 220 c HA 0.680 5.250 4.570 -0.000 0.000 0.228 220 c C -1.437 172.547 174.090 -0.177 0.000 2.110 220 c CA -0.623 55.455 56.329 -0.418 0.000 1.407 220 c CB -1.577 40.783 42.510 -0.250 0.000 2.635 220 c HN 0.521 nan 8.230 nan 0.000 0.509 221 W N 0.143 121.454 121.300 0.018 0.000 3.399 221 W HA 0.233 4.892 4.660 -0.000 0.000 0.313 221 W C -0.706 175.843 176.519 0.050 0.000 1.036 221 W CA -1.500 55.868 57.345 0.039 0.000 1.028 221 W CB 0.093 29.577 29.460 0.040 0.000 1.375 221 W HN 0.110 nan 8.180 nan 0.000 0.557 222 K N 2.805 123.362 120.400 0.262 0.000 2.448 222 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 222 K C 0.901 177.580 176.600 0.133 0.000 1.009 222 K CA 0.812 57.192 56.287 0.155 0.000 0.995 222 K CB 0.180 32.737 32.500 0.095 0.000 0.917 222 K HN 0.502 nan 8.250 nan 0.000 0.481 223 N N 2.423 121.171 118.700 0.079 0.000 2.708 223 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 223 N C -1.136 174.336 175.510 -0.063 0.000 1.123 223 N CA 1.121 54.178 53.050 0.011 0.000 0.739 223 N CB -0.707 37.782 38.487 0.003 0.000 1.113 223 N HN 0.642 nan 8.380 nan 0.000 0.561 224 R N -0.031 120.470 120.500 0.002 0.000 2.644 224 R HA 0.229 4.569 4.340 -0.000 0.000 0.271 224 R C -2.429 173.904 176.300 0.055 0.000 1.687 224 R CA -1.030 55.038 56.100 -0.053 0.000 1.655 224 R CB 1.795 32.170 30.300 0.126 0.000 1.285 224 R HN 0.073 nan 8.270 nan 0.000 0.643 225 P HA 0.056 nan 4.420 nan 0.000 0.273 225 P C 0.310 177.604 177.300 -0.009 0.000 1.250 225 P CA -0.082 63.045 63.100 0.046 0.000 0.793 225 P CB 0.799 32.512 31.700 0.022 0.000 1.011 226 G N -0.391 108.371 108.800 -0.065 0.000 2.467 226 G HA2 0.420 4.379 3.960 -0.000 0.000 0.257 226 G HA3 0.420 4.379 3.960 -0.000 0.000 0.257 226 G C -0.591 173.967 174.900 -0.571 0.000 1.227 226 G CA -0.399 44.501 45.100 -0.333 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.556 227 V N 1.940 121.194 119.914 -1.100 0.000 2.459 227 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 227 V C -0.908 174.487 176.094 -1.165 0.000 1.029 227 V CA -0.579 61.045 62.300 -1.127 0.000 0.874 227 V CB 0.900 31.588 31.823 -1.891 0.000 0.985 227 V HN 0.636 nan 8.190 nan 0.000 0.438 228 Y N 0.733 120.672 120.300 -0.602 0.000 2.536 228 Y HA 0.518 5.067 4.550 -0.000 0.000 0.347 228 Y C 0.685 176.507 175.900 -0.130 0.000 1.000 228 Y CA -0.925 56.910 58.100 -0.442 0.000 1.051 228 Y CB 1.875 39.882 38.460 -0.755 0.000 1.259 228 Y HN 0.504 nan 8.280 nan 0.000 0.468 229 T N 2.274 116.962 114.554 0.224 0.000 2.851 229 T HA 0.119 4.468 4.350 -0.000 0.000 0.298 229 T C -0.086 174.933 174.700 0.532 0.000 0.977 229 T CA -0.682 61.615 62.100 0.327 0.000 1.126 229 T CB 0.222 69.218 68.868 0.214 0.000 0.916 229 T HN 0.365 nan 8.240 nan 0.000 0.529 230 K N 3.877 124.603 120.400 0.543 0.000 2.228 230 K HA 0.174 4.494 4.320 -0.000 0.000 0.284 230 K C 1.064 177.884 176.600 0.367 0.000 1.088 230 K CA -0.312 56.207 56.287 0.387 0.000 0.941 230 K CB -0.007 32.609 32.500 0.195 0.000 1.158 230 K HN 0.379 nan 8.250 nan 0.000 0.438 231 V N 4.605 124.722 119.914 0.339 0.000 2.392 231 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 231 V C 1.739 177.998 176.094 0.275 0.000 1.059 231 V CA 1.638 64.145 62.300 0.345 0.000 1.051 231 V CB -0.893 31.074 31.823 0.239 0.000 0.658 231 V HN 0.798 nan 8.190 nan 0.000 0.455 232 Y N 2.290 122.619 120.300 0.048 0.000 2.193 232 Y HA -0.289 4.261 4.550 -0.000 0.000 0.285 232 Y C 2.268 178.131 175.900 -0.062 0.000 1.166 232 Y CA 2.090 60.179 58.100 -0.018 0.000 1.181 232 Y CB -0.390 38.020 38.460 -0.083 0.000 0.976 232 Y HN 0.345 nan 8.280 nan 0.000 0.520 233 N N -1.005 117.603 118.700 -0.154 0.000 2.443 233 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 233 N C 0.268 175.378 175.510 -0.665 0.000 1.037 233 N CA 1.360 54.118 53.050 -0.485 0.000 0.896 233 N CB -0.371 37.720 38.487 -0.660 0.000 0.959 233 N HN 0.511 nan 8.380 nan 0.000 0.442 234 Y N -1.367 118.938 120.300 0.009 0.000 2.584 234 Y HA 0.296 4.846 4.550 -0.000 0.000 0.254 234 Y C 1.673 177.661 175.900 0.147 0.000 1.177 234 Y CA -0.377 57.809 58.100 0.144 0.000 1.216 234 Y CB 0.080 38.685 38.460 0.241 0.000 1.172 234 Y HN -0.201 nan 8.280 nan 0.000 0.529 235 V N 0.246 120.194 119.914 0.057 0.000 2.287 235 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 235 V C 1.785 177.888 176.094 0.016 0.000 1.053 235 V CA 2.330 64.635 62.300 0.009 0.000 1.027 235 V CB -0.216 31.534 31.823 -0.123 0.000 0.646 235 V HN 0.410 nan 8.190 nan 0.000 0.447 236 D N -1.478 118.925 120.400 0.005 0.000 2.117 236 D HA -0.209 4.431 4.640 -0.000 0.000 0.198 236 D C 1.774 178.121 176.300 0.079 0.000 0.982 236 D CA 1.450 55.459 54.000 0.015 0.000 0.828 236 D CB -0.250 40.552 40.800 0.004 0.000 0.967 236 D HN 0.673 nan 8.370 nan 0.000 0.464 237 W N 1.928 123.236 121.300 0.014 0.000 2.358 237 W HA -0.098 4.562 4.660 -0.000 0.000 0.303 237 W C 2.077 178.589 176.519 -0.012 0.000 1.208 237 W CA 1.011 58.379 57.345 0.038 0.000 1.274 237 W CB -0.435 29.132 29.460 0.178 0.000 1.138 237 W HN -0.146 nan 8.180 nan 0.000 0.515 238 I N 0.769 121.316 120.570 -0.039 0.000 2.179 238 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 238 I C 2.443 178.319 176.117 -0.401 0.000 1.088 238 I CA 1.724 62.831 61.300 -0.322 0.000 1.357 238 I CB -0.641 37.323 38.000 -0.061 0.000 1.051 238 I HN -0.068 nan 8.210 nan 0.000 0.409 239 K N 0.591 120.848 120.400 -0.238 0.000 2.032 239 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 239 K C 1.781 178.215 176.600 -0.277 0.000 1.048 239 K CA 1.723 57.869 56.287 -0.235 0.000 0.927 239 K CB -0.246 32.172 32.500 -0.137 0.000 0.712 239 K HN 0.310 nan 8.250 nan 0.000 0.441 240 D N 0.167 120.422 120.400 -0.243 0.000 2.097 240 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 240 D C 1.947 178.055 176.300 -0.320 0.000 0.989 240 D CA 1.358 55.224 54.000 -0.222 0.000 0.827 240 D CB -0.362 40.355 40.800 -0.138 0.000 0.966 240 D HN 0.165 nan 8.370 nan 0.000 0.456 241 T N 1.387 115.630 114.554 -0.519 0.000 2.746 241 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 241 T C 2.253 176.608 174.700 -0.575 0.000 1.039 241 T CA 0.553 62.298 62.100 -0.593 0.000 1.142 241 T CB -0.147 68.104 68.868 -1.029 0.000 0.866 241 T HN 0.151 nan 8.240 nan 0.000 0.444 242 I N 1.195 121.298 120.570 -0.779 0.000 2.252 242 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 242 I C 2.905 178.736 176.117 -0.477 0.000 1.102 242 I CA 1.019 61.692 61.300 -1.045 0.000 1.385 242 I CB -0.447 36.817 38.000 -1.227 0.000 1.064 242 I HN 0.192 nan 8.210 nan 0.000 0.414 243 A N 0.633 123.255 122.820 -0.330 0.000 1.972 243 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 243 A C 2.365 179.887 177.584 -0.102 0.000 1.169 243 A CA 1.767 53.701 52.037 -0.170 0.000 0.635 243 A CB -0.607 18.306 19.000 -0.144 0.000 0.810 243 A HN 0.439 nan 8.150 nan 0.000 0.446 244 A N -1.178 121.569 122.820 -0.122 0.000 2.208 244 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 244 A C 1.206 178.788 177.584 -0.002 0.000 1.161 244 A CA 0.624 52.626 52.037 -0.059 0.000 0.782 244 A CB -0.138 18.819 19.000 -0.072 0.000 0.816 244 A HN 0.479 nan 8.150 nan 0.000 0.477 245 N N -0.297 118.427 118.700 0.039 0.000 2.299 245 N HA 0.172 4.912 4.740 -0.000 0.000 0.246 245 N C -0.660 175.027 175.510 0.295 0.000 1.254 245 N CA 0.156 53.315 53.050 0.182 0.000 0.879 245 N CB 0.942 39.617 38.487 0.313 0.000 1.214 245 N HN 0.229 nan 8.380 nan 0.000 0.510 246 S N 0.000 115.822 115.700 0.203 0.000 2.498 246 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 246 S CA 0.000 58.332 58.200 0.219 0.000 1.107 246 S CB 0.000 63.353 63.200 0.256 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517