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 2zda_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.146 176.117 0.048 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.879 125.827 119.914 0.057 0.000 2.439 17 V HA 0.417 4.510 4.120 -0.046 0.000 0.282 17 V C 0.839 176.966 176.094 0.055 0.000 1.039 17 V CA -0.254 62.077 62.300 0.051 0.000 0.913 17 V CB 1.141 32.994 31.823 0.051 0.000 0.983 17 V HN 0.866 nan 8.190 nan 0.000 0.460 18 E N 1.620 121.846 120.200 0.044 0.000 2.637 18 E HA -0.173 4.149 4.350 -0.046 0.000 0.265 18 E C 0.572 177.201 176.600 0.049 0.000 1.073 18 E CA 0.954 57.380 56.400 0.043 0.000 0.778 18 E CB -1.224 28.506 29.700 0.050 0.000 1.362 18 E HN 0.992 nan 8.360 nan 0.000 0.413 19 G N 0.081 108.905 108.800 0.039 0.000 2.702 19 G HA2 0.682 4.614 3.960 -0.046 0.000 0.254 19 G HA3 0.682 4.614 3.960 -0.046 0.000 0.254 19 G C -0.006 174.905 174.900 0.017 0.000 1.380 19 G CA 0.358 45.477 45.100 0.031 0.000 1.042 19 G HN 0.327 nan 8.290 nan 0.000 0.557 20 S N -1.218 114.485 115.700 0.005 0.000 2.661 20 S HA 0.509 4.952 4.470 -0.046 0.000 0.285 20 S C -1.449 173.144 174.600 -0.011 0.000 1.138 20 S CA -0.828 57.374 58.200 0.002 0.000 0.855 20 S CB 2.020 65.225 63.200 0.008 0.000 1.136 20 S HN 0.357 nan 8.310 nan 0.000 0.484 21 D N 1.722 122.122 120.400 -0.001 0.000 2.443 21 D HA 0.473 5.086 4.640 -0.046 0.000 0.239 21 D C 0.607 176.917 176.300 0.015 0.000 1.136 21 D CA 0.458 54.459 54.000 0.001 0.000 0.879 21 D CB 0.704 41.526 40.800 0.036 0.000 1.195 21 D HN 0.867 nan 8.370 nan 0.000 0.443 22 A N 2.700 125.530 122.820 0.017 0.000 2.425 22 A HA 0.129 4.422 4.320 -0.046 0.000 0.242 22 A C 0.532 178.176 177.584 0.101 0.000 1.077 22 A CA -0.226 51.830 52.037 0.032 0.000 0.781 22 A CB 0.189 19.190 19.000 0.001 0.000 1.020 22 A HN 0.548 nan 8.150 nan 0.000 0.494 23 E N 0.560 120.757 120.200 -0.005 0.000 2.374 23 E HA 0.232 4.555 4.350 -0.046 0.000 0.260 23 E C -0.210 176.312 176.600 -0.130 0.000 1.101 23 E CA -0.665 55.703 56.400 -0.053 0.000 0.907 23 E CB 0.498 30.158 29.700 -0.067 0.000 1.014 23 E HN 0.464 nan 8.360 nan 0.000 0.427 24 I N 1.880 122.323 120.570 -0.212 0.000 2.752 24 I HA -0.037 4.106 4.170 -0.046 0.000 0.289 24 I C 1.546 177.587 176.117 -0.125 0.000 1.197 24 I CA 1.072 62.234 61.300 -0.229 0.000 1.432 24 I CB -0.580 37.322 38.000 -0.164 0.000 1.359 24 I HN 0.917 nan 8.210 nan 0.000 0.571 25 G N 5.374 114.122 108.800 -0.087 0.000 2.162 25 G HA2 -0.352 3.580 3.960 -0.046 0.000 0.260 25 G HA3 -0.352 3.580 3.960 -0.046 0.000 0.260 25 G C 0.986 175.709 174.900 -0.295 0.000 0.976 25 G CA 0.610 45.612 45.100 -0.163 0.000 0.655 25 G HN 0.612 nan 8.290 nan 0.000 0.533 26 M N 0.009 119.438 119.600 -0.285 0.000 2.319 26 M HA 0.233 4.685 4.480 -0.046 0.000 0.265 26 M C 1.382 177.305 176.300 -0.627 0.000 1.068 26 M CA 1.866 56.947 55.300 -0.364 0.000 1.118 26 M CB 0.260 32.712 32.600 -0.246 0.000 1.395 26 M HN 0.289 nan 8.290 nan 0.000 0.435 27 S N 0.467 115.760 115.700 -0.679 0.000 2.235 27 S HA 0.335 4.778 4.470 -0.046 0.000 0.152 27 S C -2.034 171.925 174.600 -1.068 0.000 1.649 27 S CA -1.226 56.342 58.200 -1.053 0.000 1.277 27 S CB 0.578 63.426 63.200 -0.587 0.000 1.299 27 S HN 0.227 nan 8.310 nan 0.000 0.388 28 P HA 0.081 nan 4.420 nan 0.000 0.242 28 P C 0.569 177.695 177.300 -0.289 0.000 1.197 28 P CA 0.188 62.967 63.100 -0.535 0.000 0.765 28 P CB -0.326 31.124 31.700 -0.417 0.000 0.936 29 W N -0.914 120.371 121.300 -0.024 0.000 3.290 29 W HA 0.416 5.054 4.660 -0.037 0.000 0.287 29 W C 0.598 177.142 176.519 0.042 0.000 1.288 29 W CA -0.627 56.721 57.345 0.004 0.000 1.725 29 W CB -1.304 28.151 29.460 -0.009 0.000 1.103 29 W HN -0.150 nan 8.180 nan 0.000 0.670 30 Q N 2.173 121.995 119.800 0.036 0.000 2.311 30 Q HA 0.323 4.636 4.340 -0.046 0.000 0.272 30 Q C -0.767 175.374 176.000 0.236 0.000 1.012 30 Q CA 0.156 56.029 55.803 0.117 0.000 0.891 30 Q CB 1.026 29.721 28.738 -0.072 0.000 1.201 30 Q HN 0.107 nan 8.270 nan 0.000 0.391 31 V N 5.691 125.781 119.914 0.294 0.000 2.680 31 V HA 0.434 4.527 4.120 -0.046 0.000 0.309 31 V C -0.357 175.977 176.094 0.400 0.000 1.052 31 V CA -0.846 61.634 62.300 0.300 0.000 0.908 31 V CB 1.841 33.802 31.823 0.231 0.000 1.001 31 V HN 0.944 nan 8.190 nan 0.000 0.431 32 M N 5.072 124.849 119.600 0.295 0.000 2.129 32 M HA 0.545 4.998 4.480 -0.046 0.000 0.348 32 M C -1.392 175.000 176.300 0.152 0.000 1.116 32 M CA -0.569 54.849 55.300 0.198 0.000 1.022 32 M CB 1.089 33.547 32.600 -0.236 0.000 1.599 32 M HN 0.586 nan 8.290 nan 0.000 0.449 33 L N 5.707 127.034 121.223 0.172 0.000 2.281 33 L HA 0.386 4.698 4.340 -0.046 0.000 0.285 33 L C -1.311 175.667 176.870 0.181 0.000 1.074 33 L CA -0.057 54.872 54.840 0.148 0.000 0.817 33 L CB 0.680 42.806 42.059 0.110 0.000 1.168 33 L HN 0.689 nan 8.230 nan 0.000 0.434 34 F N 4.787 124.731 119.950 -0.010 0.000 2.507 34 F HA 0.474 4.984 4.527 -0.028 0.000 0.325 34 F C 0.426 176.212 175.800 -0.023 0.000 1.116 34 F CA -0.678 57.304 58.000 -0.031 0.000 0.930 34 F CB 1.172 40.143 39.000 -0.048 0.000 1.146 34 F HN 0.443 nan 8.300 nan 0.000 0.447 35 R N 1.932 122.115 120.500 -0.529 0.000 2.696 35 R HA 0.285 4.598 4.340 -0.046 0.000 0.218 35 R C -0.328 175.709 176.300 -0.438 0.000 1.202 35 R CA -0.358 55.520 56.100 -0.369 0.000 1.043 35 R CB 0.684 30.805 30.300 -0.299 0.000 1.292 35 R HN 0.615 nan 8.270 nan 0.000 0.521 36 S N 1.712 117.336 115.700 -0.126 0.000 2.465 36 S HA 0.208 4.651 4.470 -0.046 0.000 0.280 36 S C -1.934 172.606 174.600 -0.100 0.000 1.232 36 S CA -1.477 56.663 58.200 -0.100 0.000 1.066 36 S CB 0.353 63.518 63.200 -0.059 0.000 0.929 36 S HN 0.357 nan 8.310 nan 0.000 0.494 37 P HA 0.141 nan 4.420 nan 0.000 0.271 37 P C -0.912 176.265 177.300 -0.205 0.000 1.218 37 P CA -0.390 62.641 63.100 -0.114 0.000 0.780 37 P CB 0.419 32.066 31.700 -0.088 0.000 0.901 38 Q N 1.914 121.594 119.800 -0.200 0.000 2.263 38 Q HA 0.123 4.436 4.340 -0.046 0.000 0.270 38 Q C 0.359 176.092 176.000 -0.445 0.000 1.104 38 Q CA 0.473 56.045 55.803 -0.386 0.000 0.909 38 Q CB 0.224 28.950 28.738 -0.020 0.000 1.214 38 Q HN 0.504 nan 8.270 nan 0.000 0.400 39 E N 2.014 121.724 120.200 -0.817 0.000 2.423 39 E HA 0.333 4.655 4.350 -0.046 0.000 0.280 39 E C -1.355 175.000 176.600 -0.409 0.000 1.030 39 E CA -1.010 55.141 56.400 -0.416 0.000 0.812 39 E CB 0.836 30.413 29.700 -0.205 0.000 1.313 39 E HN 0.365 nan 8.360 nan 0.000 0.456 40 L N 2.065 123.255 121.223 -0.056 0.000 2.455 40 L HA 0.154 4.467 4.340 -0.046 0.000 0.272 40 L C -0.011 176.860 176.870 0.001 0.000 1.174 40 L CA -0.052 54.820 54.840 0.053 0.000 0.869 40 L CB 0.306 42.417 42.059 0.086 0.000 1.130 40 L HN 0.712 nan 8.230 nan 0.000 0.474 41 L N 4.252 125.490 121.223 0.025 0.000 2.388 41 L HA 0.238 4.550 4.340 -0.046 0.000 0.209 41 L C 0.298 177.206 176.870 0.063 0.000 1.061 41 L CA 0.083 54.933 54.840 0.017 0.000 0.834 41 L CB 0.530 42.584 42.059 -0.009 0.000 1.029 41 L HN 0.637 nan 8.230 nan 0.000 0.473 42 c N -1.991 116.671 118.600 0.104 0.000 3.216 42 c HA 0.565 5.108 4.570 -0.046 0.000 0.346 42 c C 0.242 174.449 174.090 0.195 0.000 1.384 42 c CA -1.014 55.387 56.329 0.119 0.000 1.208 42 c CB 0.989 43.528 42.510 0.047 0.000 1.483 42 c HN 0.407 nan 8.230 nan 0.000 0.453 43 G N 0.203 109.126 108.800 0.205 0.000 2.535 43 G HA2 0.902 4.835 3.960 -0.046 0.000 0.303 43 G HA3 0.902 4.835 3.960 -0.046 0.000 0.303 43 G C -0.582 174.437 174.900 0.199 0.000 1.237 43 G CA 0.435 45.688 45.100 0.256 0.000 0.986 43 G HN 1.772 nan 8.290 nan 0.000 0.494 44 A N -1.061 121.891 122.820 0.220 0.000 2.483 44 A HA 0.820 5.113 4.320 -0.046 0.000 0.294 44 A C -0.468 177.253 177.584 0.228 0.000 1.077 44 A CA 0.179 52.337 52.037 0.203 0.000 0.633 44 A CB 0.890 20.003 19.000 0.187 0.000 1.318 44 A HN 2.145 nan 8.150 nan 0.000 0.455 45 S N -0.667 115.168 115.700 0.225 0.000 2.546 45 S HA 0.691 5.134 4.470 -0.046 0.000 0.274 45 S C -1.263 173.479 174.600 0.237 0.000 1.121 45 S CA -0.578 57.772 58.200 0.250 0.000 0.887 45 S CB 1.436 64.776 63.200 0.232 0.000 1.094 45 S HN 1.850 nan 8.310 nan 0.000 0.474 46 L N 3.036 124.415 121.223 0.260 0.000 2.281 46 L HA 0.567 4.880 4.340 -0.046 0.000 0.285 46 L C 0.463 177.443 176.870 0.184 0.000 1.074 46 L CA -0.315 54.662 54.840 0.228 0.000 0.817 46 L CB 0.519 42.709 42.059 0.219 0.000 1.168 46 L HN 0.863 nan 8.230 nan 0.000 0.434 47 I N 1.085 121.770 120.570 0.191 0.000 4.227 47 I HA 0.438 4.580 4.170 -0.046 0.000 0.334 47 I C 0.282 176.493 176.117 0.156 0.000 1.341 47 I CA 0.230 61.611 61.300 0.135 0.000 1.123 47 I CB 0.075 38.152 38.000 0.129 0.000 1.097 47 I HN 0.590 nan 8.210 nan 0.000 0.399 48 S N 0.416 116.261 115.700 0.243 0.000 2.683 48 S HA 0.179 4.621 4.470 -0.046 0.000 0.269 48 S C -0.257 174.580 174.600 0.395 0.000 1.165 48 S CA 0.014 58.398 58.200 0.307 0.000 0.840 48 S CB 0.787 64.172 63.200 0.308 0.000 1.169 48 S HN 0.234 nan 8.310 nan 0.000 0.490 49 D N -0.131 120.489 120.400 0.367 0.000 2.348 49 D HA 0.073 4.686 4.640 -0.046 0.000 0.216 49 D C 1.138 177.499 176.300 0.102 0.000 0.970 49 D CA 0.497 54.619 54.000 0.204 0.000 0.889 49 D CB -0.099 40.587 40.800 -0.189 0.000 0.912 49 D HN 0.442 nan 8.370 nan 0.000 0.524 50 R N -1.575 118.981 120.500 0.092 0.000 2.531 50 R HA 0.180 4.493 4.340 -0.046 0.000 0.316 50 R C -0.822 175.322 176.300 -0.258 0.000 0.955 50 R CA -0.267 55.768 56.100 -0.108 0.000 1.120 50 R CB 0.596 30.761 30.300 -0.226 0.000 1.361 50 R HN 0.100 nan 8.270 nan 0.000 0.534 51 W N 0.392 121.750 121.300 0.097 0.000 2.702 51 W HA 0.467 5.100 4.660 -0.045 0.000 0.331 51 W C -0.506 176.078 176.519 0.108 0.000 1.049 51 W CA -0.649 56.749 57.345 0.089 0.000 1.230 51 W CB 1.831 31.325 29.460 0.057 0.000 1.408 51 W HN -0.386 nan 8.180 nan 0.000 0.492 52 V N 4.649 124.778 119.914 0.358 0.000 2.604 52 V HA 0.440 4.532 4.120 -0.046 0.000 0.305 52 V C -0.893 175.376 176.094 0.292 0.000 1.043 52 V CA -1.077 61.388 62.300 0.274 0.000 0.888 52 V CB 1.613 33.558 31.823 0.204 0.000 0.995 52 V HN 0.337 nan 8.190 nan 0.000 0.429 53 L N 4.151 125.525 121.223 0.250 0.000 2.309 53 L HA 0.872 5.185 4.340 -0.046 0.000 0.282 53 L C 0.012 177.006 176.870 0.207 0.000 1.036 53 L CA 0.976 55.960 54.840 0.239 0.000 0.806 53 L CB 1.776 43.965 42.059 0.217 0.000 1.220 53 L HN 0.881 nan 8.230 nan 0.000 0.429 54 T N 2.784 117.452 114.554 0.190 0.000 2.647 54 T HA 0.814 5.137 4.350 -0.046 0.000 0.295 54 T C -1.343 173.410 174.700 0.089 0.000 1.126 54 T CA -0.050 62.129 62.100 0.132 0.000 1.040 54 T CB 1.119 70.046 68.868 0.099 0.000 1.472 54 T HN 0.855 nan 8.240 nan 0.000 0.500 55 A N 0.582 123.405 122.820 0.005 0.000 2.331 55 A HA 0.718 5.010 4.320 -0.046 0.000 0.283 55 A C 1.479 178.954 177.584 -0.182 0.000 1.142 55 A CA 0.256 52.255 52.037 -0.063 0.000 0.812 55 A CB 0.298 19.237 19.000 -0.101 0.000 1.074 55 A HN 1.187 nan 8.150 nan 0.000 0.497 56 A N 1.431 124.090 122.820 -0.269 0.000 1.940 56 A HA -0.184 4.109 4.320 -0.046 0.000 0.219 56 A C 1.811 179.160 177.584 -0.392 0.000 1.176 56 A CA 1.862 53.597 52.037 -0.502 0.000 0.631 56 A CB -1.034 17.234 19.000 -1.220 0.000 0.814 56 A HN 1.110 nan 8.150 nan 0.000 0.446 57 H N -1.678 117.262 119.070 -0.216 0.000 2.521 57 H HA -0.084 4.445 4.556 -0.045 0.000 0.286 57 H C 1.800 177.147 175.328 0.032 0.000 1.034 57 H CA 1.370 57.445 56.048 0.045 0.000 1.278 57 H CB -0.846 29.014 29.762 0.163 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.567 58 c N 1.133 119.483 118.600 -0.417 0.000 2.432 58 c HA 0.166 4.709 4.570 -0.046 0.000 0.282 58 c C 1.501 175.538 174.090 -0.089 0.000 1.388 58 c CA 0.042 56.221 56.329 -0.250 0.000 1.777 58 c CB -0.792 41.587 42.510 -0.218 0.000 1.882 58 c HN 0.353 nan 8.230 nan 0.000 0.520 59 L N -0.915 120.262 121.223 -0.076 0.000 2.286 59 L HA 0.439 4.751 4.340 -0.046 0.000 0.265 59 L C 0.320 177.175 176.870 -0.026 0.000 1.012 59 L CA -0.083 54.733 54.840 -0.041 0.000 0.818 59 L CB 1.351 43.390 42.059 -0.033 0.000 1.337 59 L HN -0.102 nan 8.230 nan 0.000 0.438 60 T N -1.323 113.208 114.554 -0.039 0.000 2.912 60 T HA 0.176 4.499 4.350 -0.046 0.000 0.280 60 T C 0.804 175.481 174.700 -0.039 0.000 0.989 60 T CA -0.328 61.747 62.100 -0.042 0.000 0.995 60 T CB 1.281 70.124 68.868 -0.041 0.000 1.077 60 T HN 0.632 nan 8.240 nan 0.000 0.531 61 E N 1.501 121.673 120.200 -0.047 0.000 2.086 61 E HA -0.133 4.190 4.350 -0.046 0.000 0.200 61 E C 1.793 178.375 176.600 -0.029 0.000 1.012 61 E CA 1.634 58.009 56.400 -0.043 0.000 0.812 61 E CB -0.169 29.497 29.700 -0.058 0.000 0.743 61 E HN 0.470 nan 8.360 nan 0.000 0.453 62 N N 0.808 119.490 118.700 -0.030 0.000 2.550 62 N HA -0.087 4.626 4.740 -0.046 0.000 0.186 62 N C 0.349 175.846 175.510 -0.021 0.000 1.110 62 N CA 0.597 53.633 53.050 -0.023 0.000 0.912 62 N CB 0.021 38.493 38.487 -0.024 0.000 0.968 62 N HN 0.173 nan 8.380 nan 0.000 0.448 63 D N -0.055 120.330 120.400 -0.025 0.000 2.323 63 D HA 0.097 4.710 4.640 -0.046 0.000 0.209 63 D C 0.402 176.685 176.300 -0.028 0.000 0.973 63 D CA 0.448 54.429 54.000 -0.031 0.000 0.874 63 D CB 0.602 41.380 40.800 -0.037 0.000 0.930 63 D HN 0.249 nan 8.370 nan 0.000 0.521 64 L N -0.223 120.995 121.223 -0.008 0.000 2.333 64 L HA 0.540 4.853 4.340 -0.046 0.000 0.263 64 L C -0.574 176.325 176.870 0.049 0.000 1.014 64 L CA -0.924 53.925 54.840 0.015 0.000 0.820 64 L CB 2.255 44.324 42.059 0.017 0.000 1.352 64 L HN -0.338 nan 8.230 nan 0.000 0.421 65 L N 0.948 122.232 121.223 0.102 0.000 2.354 65 L HA 0.656 4.969 4.340 -0.046 0.000 0.264 65 L C -0.886 176.056 176.870 0.121 0.000 1.008 65 L CA -0.985 53.923 54.840 0.114 0.000 0.819 65 L CB 2.606 44.760 42.059 0.158 0.000 1.339 65 L HN 0.213 nan 8.230 nan 0.000 0.420 66 V N 2.339 122.304 119.914 0.086 0.000 2.394 66 V HA 0.456 4.549 4.120 -0.046 0.000 0.282 66 V C -0.248 175.883 176.094 0.062 0.000 1.031 66 V CA -0.445 61.908 62.300 0.088 0.000 0.881 66 V CB 1.576 33.450 31.823 0.085 0.000 0.982 66 V HN 0.648 nan 8.190 nan 0.000 0.451 67 R N 6.013 126.539 120.500 0.044 0.000 2.393 67 R HA 0.698 5.011 4.340 -0.046 0.000 0.315 67 R C -1.151 175.175 176.300 0.044 0.000 0.952 67 R CA -0.443 55.651 56.100 -0.008 0.000 0.842 67 R CB 1.789 32.005 30.300 -0.140 0.000 1.163 67 R HN 0.579 nan 8.270 nan 0.000 0.450 68 I N 0.636 121.242 120.570 0.061 0.000 2.569 68 I HA 0.439 4.582 4.170 -0.046 0.000 0.296 68 I C 0.912 177.084 176.117 0.093 0.000 1.028 68 I CA -0.644 60.722 61.300 0.111 0.000 1.082 68 I CB 2.176 40.253 38.000 0.129 0.000 1.264 68 I HN 0.897 nan 8.210 nan 0.000 0.429 69 G N 3.497 112.369 108.800 0.122 0.000 2.141 69 G HA2 -0.203 3.729 3.960 -0.046 0.000 0.231 69 G HA3 -0.203 3.729 3.960 -0.046 0.000 0.231 69 G C 0.101 175.049 174.900 0.079 0.000 0.984 69 G CA -0.376 44.790 45.100 0.110 0.000 0.660 69 G HN 0.580 nan 8.290 nan 0.000 0.525 70 K N -1.171 119.317 120.400 0.147 0.000 2.098 70 K HA 0.605 4.898 4.320 -0.046 0.000 0.257 70 K C 0.737 177.565 176.600 0.381 0.000 0.999 70 K CA -0.203 56.187 56.287 0.171 0.000 0.924 70 K CB 1.206 33.743 32.500 0.062 0.000 1.028 70 K HN 0.329 nan 8.250 nan 0.000 0.466 71 H N -0.515 118.675 119.070 0.200 0.000 1.920 71 H HA 0.095 4.611 4.556 -0.066 0.000 0.186 71 H C 0.040 175.561 175.328 0.322 0.000 0.924 71 H CA 0.202 56.387 56.048 0.228 0.000 1.039 71 H CB 0.192 29.987 29.762 0.056 0.000 1.126 71 H HN 0.478 nan 8.280 nan 0.000 0.379 72 S N 1.101 116.862 115.700 0.101 0.000 2.549 72 S HA 0.020 4.462 4.470 -0.046 0.000 0.286 72 S C 1.500 176.048 174.600 -0.086 0.000 1.314 72 S CA 0.032 58.233 58.200 0.002 0.000 1.062 72 S CB 0.611 63.803 63.200 -0.013 0.000 0.865 72 S HN 0.544 nan 8.310 nan 0.000 0.498 73 R N 2.209 122.653 120.500 -0.095 0.000 2.061 73 R HA -0.078 4.235 4.340 -0.046 0.000 0.230 73 R C 2.071 178.196 176.300 -0.291 0.000 1.140 73 R CA 2.161 58.045 56.100 -0.359 0.000 0.940 73 R CB -0.797 29.465 30.300 -0.064 0.000 0.839 73 R HN 0.864 nan 8.270 nan 0.000 0.429 74 T N -2.507 111.970 114.554 -0.129 0.000 3.037 74 T HA 0.267 4.589 4.350 -0.046 0.000 0.251 74 T C 1.039 175.694 174.700 -0.076 0.000 1.079 74 T CA 0.222 62.273 62.100 -0.081 0.000 1.067 74 T CB -0.170 68.686 68.868 -0.020 0.000 0.948 74 T HN 0.287 nan 8.240 nan 0.000 0.496 75 R N 0.409 120.861 120.500 -0.080 0.000 2.539 75 R HA 0.595 4.907 4.340 -0.046 0.000 0.275 75 R C -0.093 176.174 176.300 -0.054 0.000 1.077 75 R CA -0.642 55.429 56.100 -0.047 0.000 1.097 75 R CB -0.474 29.801 30.300 -0.042 0.000 1.018 75 R HN 0.548 nan 8.270 nan 0.000 0.483 76 Y N 0.842 121.068 120.300 -0.124 0.000 2.488 76 Y HA 0.636 5.164 4.550 -0.037 0.000 0.385 76 Y C 0.587 176.422 175.900 -0.109 0.000 1.371 76 Y CA -0.597 57.419 58.100 -0.140 0.000 1.712 76 Y CB 0.924 39.310 38.460 -0.123 0.000 1.715 76 Y HN 0.834 nan 8.280 nan 0.000 0.607 77 R N 1.234 121.321 120.500 -0.688 0.000 2.633 77 R HA 0.197 4.510 4.340 -0.046 0.000 0.256 77 R C -1.108 175.032 176.300 -0.267 0.000 1.131 77 R CA -0.198 55.625 56.100 -0.462 0.000 0.994 77 R CB 0.504 30.733 30.300 -0.119 0.000 1.261 77 R HN 0.855 nan 8.270 nan 0.000 0.446 78 N N 1.918 120.509 118.700 -0.182 0.000 2.909 78 N HA -0.202 4.511 4.740 -0.046 0.000 0.242 78 N C -0.021 175.407 175.510 -0.138 0.000 0.975 78 N CA 2.019 55.005 53.050 -0.107 0.000 0.921 78 N CB -1.082 37.361 38.487 -0.074 0.000 1.112 78 N HN 0.648 nan 8.380 nan 0.000 0.581 79 I N -0.472 119.961 120.570 -0.227 0.000 3.685 79 I HA 0.039 4.181 4.170 -0.046 0.000 0.258 79 I C 0.911 176.917 176.117 -0.184 0.000 1.135 79 I CA -0.240 60.892 61.300 -0.279 0.000 1.436 79 I CB 0.067 37.773 38.000 -0.490 0.000 1.670 79 I HN 0.117 nan 8.210 nan 0.000 0.424 80 E N 3.234 123.292 120.200 -0.237 0.000 2.392 80 E HA 0.260 4.583 4.350 -0.046 0.000 0.256 80 E C -0.791 175.765 176.600 -0.073 0.000 1.145 80 E CA -0.371 55.943 56.400 -0.142 0.000 0.929 80 E CB 0.771 30.357 29.700 -0.189 0.000 0.998 80 E HN -0.055 nan 8.360 nan 0.000 0.442 81 K N 2.012 122.411 120.400 -0.001 0.000 2.427 81 K HA 0.462 4.755 4.320 -0.046 0.000 0.252 81 K C -0.742 175.884 176.600 0.044 0.000 0.931 81 K CA -0.609 55.701 56.287 0.038 0.000 0.793 81 K CB 1.805 34.340 32.500 0.059 0.000 1.211 81 K HN 0.564 nan 8.250 nan 0.000 0.426 82 I N 1.538 122.140 120.570 0.054 0.000 2.378 82 I HA 0.303 4.445 4.170 -0.046 0.000 0.291 82 I C -0.151 175.987 176.117 0.034 0.000 0.992 82 I CA -0.526 60.798 61.300 0.039 0.000 1.154 82 I CB 1.883 39.906 38.000 0.037 0.000 1.315 82 I HN 0.338 nan 8.210 nan 0.000 0.448 83 S N 6.499 122.220 115.700 0.035 0.000 2.542 83 S HA 0.645 5.088 4.470 -0.046 0.000 0.293 83 S C -0.401 174.212 174.600 0.021 0.000 1.089 83 S CA -0.804 57.412 58.200 0.026 0.000 0.961 83 S CB 2.161 65.378 63.200 0.028 0.000 1.062 83 S HN 0.449 nan 8.310 nan 0.000 0.483 84 M N 2.371 121.974 119.600 0.006 0.000 2.342 84 M HA 0.452 4.905 4.480 -0.046 0.000 0.332 84 M C -0.845 175.445 176.300 -0.016 0.000 1.166 84 M CA -0.452 54.847 55.300 -0.001 0.000 1.086 84 M CB 0.543 33.138 32.600 -0.008 0.000 1.541 84 M HN 0.348 nan 8.290 nan 0.000 0.462 85 L N 1.565 122.777 121.223 -0.018 0.000 2.276 85 L HA 0.223 4.536 4.340 -0.046 0.000 0.286 85 L C 1.191 178.027 176.870 -0.057 0.000 1.061 85 L CA -0.121 54.697 54.840 -0.037 0.000 0.807 85 L CB 0.901 42.944 42.059 -0.026 0.000 1.177 85 L HN 0.867 nan 8.230 nan 0.000 0.429 86 E N 2.990 123.140 120.200 -0.082 0.000 2.033 86 E HA -0.067 4.255 4.350 -0.046 0.000 0.189 86 E C 0.199 176.737 176.600 -0.103 0.000 0.979 86 E CA 0.915 57.263 56.400 -0.086 0.000 0.802 86 E CB 0.570 30.209 29.700 -0.100 0.000 0.763 86 E HN 0.511 nan 8.360 nan 0.000 0.449 87 K N -0.180 120.140 120.400 -0.133 0.000 2.557 87 K HA 0.394 4.687 4.320 -0.046 0.000 0.261 87 K C -1.762 174.695 176.600 -0.238 0.000 0.932 87 K CA -0.383 55.761 56.287 -0.237 0.000 0.829 87 K CB 1.484 33.775 32.500 -0.348 0.000 1.358 87 K HN 0.015 nan 8.250 nan 0.000 0.430 88 I N 3.811 124.201 120.570 -0.301 0.000 2.437 88 I HA 0.383 4.526 4.170 -0.046 0.000 0.298 88 I C -1.000 174.903 176.117 -0.356 0.000 0.984 88 I CA -0.806 60.396 61.300 -0.163 0.000 1.214 88 I CB 1.037 38.994 38.000 -0.070 0.000 1.365 88 I HN 0.550 nan 8.210 nan 0.000 0.469 89 Y N 6.113 126.497 120.300 0.140 0.000 2.326 89 Y HA 0.541 5.063 4.550 -0.046 0.000 0.329 89 Y C -0.231 175.887 175.900 0.362 0.000 0.973 89 Y CA -0.580 57.647 58.100 0.211 0.000 1.162 89 Y CB 1.190 39.767 38.460 0.195 0.000 1.147 89 Y HN 0.285 nan 8.280 nan 0.000 0.456 90 I N 2.283 123.075 120.570 0.370 0.000 2.437 90 I HA 0.234 4.377 4.170 -0.046 0.000 0.298 90 I C 0.140 176.335 176.117 0.130 0.000 0.984 90 I CA -1.023 60.410 61.300 0.222 0.000 1.214 90 I CB 1.159 39.237 38.000 0.129 0.000 1.365 90 I HN 0.627 nan 8.210 nan 0.000 0.469 91 H N 7.555 126.379 119.070 -0.410 0.000 3.125 91 H HA -0.006 4.522 4.556 -0.046 0.000 0.310 91 H C -1.476 173.746 175.328 -0.176 0.000 0.980 91 H CA -0.527 55.067 56.048 -0.757 0.000 1.422 91 H CB 0.889 30.161 29.762 -0.816 0.000 1.432 91 H HN 0.305 nan 8.280 nan 0.000 0.577 92 P HA -0.116 nan 4.420 nan 0.000 0.226 92 P C 0.181 177.579 177.300 0.164 0.000 1.153 92 P CA 1.206 64.346 63.100 0.067 0.000 0.777 92 P CB 0.397 32.119 31.700 0.036 0.000 0.794 93 R N -1.406 119.304 120.500 0.349 0.000 2.586 93 R HA 0.136 4.449 4.340 -0.046 0.000 0.336 93 R C 0.131 176.492 176.300 0.102 0.000 1.060 93 R CA -0.738 55.474 56.100 0.186 0.000 1.079 93 R CB -0.370 30.015 30.300 0.141 0.000 1.317 93 R HN 0.107 nan 8.270 nan 0.000 0.568 94 Y N 2.408 122.731 120.300 0.038 0.000 2.802 94 Y HA -0.072 4.451 4.550 -0.045 0.000 0.333 94 Y C 0.070 175.960 175.900 -0.017 0.000 1.244 94 Y CA -0.451 57.645 58.100 -0.007 0.000 1.558 94 Y CB 0.103 38.612 38.460 0.081 0.000 1.233 94 Y HN -0.063 nan 8.280 nan 0.000 0.547 95 N N 8.655 127.136 118.700 -0.366 0.000 2.949 95 N HA 0.033 4.745 4.740 -0.046 0.000 0.243 95 N C -0.391 174.719 175.510 -0.666 0.000 1.113 95 N CA -0.631 52.099 53.050 -0.533 0.000 0.980 95 N CB -0.253 38.044 38.487 -0.316 0.000 1.256 95 N HN 0.790 nan 8.380 nan 0.000 0.508 96 W N 3.363 124.118 121.300 -0.908 0.000 2.423 96 W HA 0.183 4.816 4.660 -0.045 0.000 0.447 96 W C 0.868 177.197 176.519 -0.316 0.000 0.711 96 W CA -0.629 56.341 57.345 -0.624 0.000 2.283 96 W CB -0.820 28.318 29.460 -0.536 0.000 0.914 96 W HN 0.500 nan 8.180 nan 0.000 0.641 97 E N 3.097 123.105 120.200 -0.321 0.000 2.241 97 E HA -0.362 3.961 4.350 -0.046 0.000 0.244 97 E C 1.133 177.556 176.600 -0.295 0.000 1.070 97 E CA 3.108 59.349 56.400 -0.265 0.000 0.998 97 E CB -0.185 29.364 29.700 -0.251 0.000 0.879 97 E HN 0.451 nan 8.360 nan 0.000 0.501 98 N N -0.982 117.527 118.700 -0.317 0.000 2.240 98 N HA 0.046 4.758 4.740 -0.046 0.000 0.240 98 N C 0.001 175.273 175.510 -0.398 0.000 1.277 98 N CA 0.031 52.821 53.050 -0.434 0.000 0.873 98 N CB 0.662 38.925 38.487 -0.373 0.000 1.222 98 N HN 0.236 nan 8.380 nan 0.000 0.507 99 L N 0.327 121.415 121.223 -0.225 0.000 4.089 99 L HA -0.195 4.118 4.340 -0.046 0.000 0.408 99 L C -0.523 176.401 176.870 0.091 0.000 1.184 99 L CA 0.248 55.094 54.840 0.011 0.000 0.947 99 L CB -2.261 39.806 42.059 0.013 0.000 2.066 99 L HN 0.361 nan 8.230 nan 0.000 0.851 100 D N 1.337 121.726 120.400 -0.017 0.000 2.533 100 D HA 0.158 4.771 4.640 -0.046 0.000 0.236 100 D C 0.928 177.253 176.300 0.041 0.000 1.137 100 D CA 0.628 54.633 54.000 0.009 0.000 0.867 100 D CB 0.295 41.056 40.800 -0.066 0.000 1.170 100 D HN 0.299 nan 8.370 nan 0.000 0.474 101 R N 1.600 122.098 120.500 -0.002 0.000 3.332 101 R HA -0.207 4.106 4.340 -0.046 0.000 0.263 101 R C -0.748 175.550 176.300 -0.004 0.000 1.053 101 R CA 0.453 56.465 56.100 -0.146 0.000 0.705 101 R CB -1.646 28.351 30.300 -0.505 0.000 1.166 101 R HN 0.403 nan 8.270 nan 0.000 0.427 102 D N 1.459 121.922 120.400 0.105 0.000 2.508 102 D HA 0.352 4.965 4.640 -0.046 0.000 0.224 102 D C -0.239 176.055 176.300 -0.010 0.000 1.171 102 D CA 0.118 54.171 54.000 0.088 0.000 1.006 102 D CB 0.170 41.122 40.800 0.254 0.000 1.073 102 D HN 0.398 nan 8.370 nan 0.000 0.513 103 I N 1.159 121.656 120.570 -0.122 0.000 2.775 103 I HA 0.656 4.799 4.170 -0.046 0.000 0.295 103 I C -1.843 174.246 176.117 -0.047 0.000 1.287 103 I CA -0.580 60.708 61.300 -0.020 0.000 1.029 103 I CB 1.724 39.758 38.000 0.056 0.000 1.282 103 I HN 0.288 nan 8.210 nan 0.000 0.426 104 A N 7.057 129.970 122.820 0.154 0.000 2.594 104 A HA 0.824 5.117 4.320 -0.046 0.000 0.295 104 A C -2.102 175.744 177.584 0.437 0.000 1.071 104 A CA -0.506 51.711 52.037 0.300 0.000 0.685 104 A CB 1.732 20.805 19.000 0.123 0.000 1.285 104 A HN 0.617 nan 8.150 nan 0.000 0.405 105 L N 1.110 122.666 121.223 0.555 0.000 2.333 105 L HA 0.738 5.051 4.340 -0.046 0.000 0.269 105 L C -0.406 176.767 176.870 0.506 0.000 1.010 105 L CA -0.396 54.736 54.840 0.487 0.000 0.818 105 L CB 2.071 44.362 42.059 0.388 0.000 1.306 105 L HN 0.762 nan 8.230 nan 0.000 0.430 106 M N 2.714 122.580 119.600 0.444 0.000 2.263 106 M HA 0.405 4.857 4.480 -0.046 0.000 0.295 106 M C -0.854 175.500 176.300 0.090 0.000 1.028 106 M CA -0.491 54.965 55.300 0.260 0.000 0.921 106 M CB 2.397 35.086 32.600 0.148 0.000 1.601 106 M HN 0.352 nan 8.290 nan 0.000 0.440 107 K N 3.620 123.914 120.400 -0.178 0.000 2.156 107 K HA 0.644 4.937 4.320 -0.046 0.000 0.271 107 K C -1.230 175.166 176.600 -0.340 0.000 0.995 107 K CA -0.487 55.378 56.287 -0.702 0.000 0.890 107 K CB 1.040 32.962 32.500 -0.964 0.000 1.073 107 K HN 0.705 nan 8.250 nan 0.000 0.454 108 L N 4.451 125.483 121.223 -0.318 0.000 2.399 108 L HA 0.220 4.533 4.340 -0.046 0.000 0.266 108 L C 1.470 178.251 176.870 -0.149 0.000 1.114 108 L CA -0.543 54.201 54.840 -0.160 0.000 0.804 108 L CB 0.977 42.977 42.059 -0.098 0.000 1.146 108 L HN 0.724 nan 8.230 nan 0.000 0.451 109 K N 1.211 121.557 120.400 -0.090 0.000 2.063 109 K HA -0.118 4.175 4.320 -0.046 0.000 0.208 109 K C 0.094 176.656 176.600 -0.063 0.000 1.048 109 K CA 1.453 57.699 56.287 -0.068 0.000 0.928 109 K CB -0.009 32.465 32.500 -0.043 0.000 0.713 109 K HN 0.571 nan 8.250 nan 0.000 0.442 110 K N 0.449 120.815 120.400 -0.057 0.000 2.482 110 K HA 0.366 4.658 4.320 -0.046 0.000 0.257 110 K C -3.028 173.541 176.600 -0.053 0.000 0.969 110 K CA -2.146 54.111 56.287 -0.050 0.000 0.842 110 K CB 1.801 34.280 32.500 -0.034 0.000 1.359 110 K HN -0.275 nan 8.250 nan 0.000 0.441 111 P HA -0.051 nan 4.420 nan 0.000 0.268 111 P C -0.310 176.956 177.300 -0.057 0.000 1.205 111 P CA -0.430 62.630 63.100 -0.067 0.000 0.771 111 P CB 1.065 32.710 31.700 -0.092 0.000 0.858 112 V N 2.767 122.664 119.914 -0.029 0.000 2.644 112 V HA 0.512 4.605 4.120 -0.046 0.000 0.295 112 V C 0.076 176.137 176.094 -0.056 0.000 1.053 112 V CA -0.664 61.645 62.300 0.014 0.000 0.987 112 V CB 1.089 32.978 31.823 0.110 0.000 1.006 112 V HN 0.757 nan 8.190 nan 0.000 0.472 113 A N 6.263 129.078 122.820 -0.008 0.000 2.362 113 A HA 0.612 4.904 4.320 -0.046 0.000 0.276 113 A C -0.414 177.261 177.584 0.151 0.000 1.153 113 A CA -0.329 51.691 52.037 -0.029 0.000 0.813 113 A CB -0.177 18.829 19.000 0.010 0.000 1.081 113 A HN 0.649 nan 8.150 nan 0.000 0.507 114 F N 1.752 121.731 119.950 0.048 0.000 2.444 114 F HA 0.511 5.009 4.527 -0.048 0.000 0.331 114 F C 1.306 177.152 175.800 0.077 0.000 1.167 114 F CA -0.037 58.005 58.000 0.069 0.000 1.262 114 F CB 0.907 39.946 39.000 0.065 0.000 1.196 114 F HN 0.770 nan 8.300 nan 0.000 0.583 115 S N -0.463 115.406 115.700 0.282 0.000 2.757 115 S HA 0.313 4.755 4.470 -0.046 0.000 0.285 115 S C 0.042 174.626 174.600 -0.027 0.000 1.196 115 S CA -0.767 57.514 58.200 0.134 0.000 0.856 115 S CB 1.153 64.458 63.200 0.176 0.000 1.212 115 S HN 0.334 nan 8.310 nan 0.000 0.516 116 D N -0.002 120.243 120.400 -0.259 0.000 2.265 116 D HA 0.021 4.633 4.640 -0.046 0.000 0.208 116 D C 0.698 176.584 176.300 -0.690 0.000 0.977 116 D CA 1.596 55.246 54.000 -0.584 0.000 0.871 116 D CB -0.289 39.926 40.800 -0.974 0.000 0.925 116 D HN 0.608 nan 8.370 nan 0.000 0.485 117 Y N -0.877 119.405 120.300 -0.030 0.000 2.445 117 Y HA 0.371 4.912 4.550 -0.015 0.000 0.247 117 Y C 0.680 176.556 175.900 -0.040 0.000 1.129 117 Y CA -0.260 57.804 58.100 -0.060 0.000 1.251 117 Y CB 0.895 39.328 38.460 -0.044 0.000 1.176 117 Y HN -0.197 nan 8.280 nan 0.000 0.522 118 I N 0.561 121.204 120.570 0.122 0.000 2.439 118 I HA 0.361 4.504 4.170 -0.046 0.000 0.283 118 I C -1.272 174.891 176.117 0.076 0.000 1.023 118 I CA -0.490 60.890 61.300 0.133 0.000 1.100 118 I CB 1.551 39.682 38.000 0.217 0.000 1.238 118 I HN 0.075 nan 8.210 nan 0.000 0.445 119 H N 7.171 126.149 119.070 -0.153 0.000 3.123 119 H HA 0.378 4.906 4.556 -0.047 0.000 0.346 119 H C -2.958 172.299 175.328 -0.119 0.000 1.138 119 H CA -0.882 54.952 56.048 -0.357 0.000 1.273 119 H CB 3.023 32.666 29.762 -0.198 0.000 1.926 119 H HN 0.211 nan 8.280 nan 0.000 0.524 120 P HA 0.151 nan 4.420 nan 0.000 0.281 120 P C -0.644 176.694 177.300 0.063 0.000 1.249 120 P CA -0.389 62.642 63.100 -0.115 0.000 0.810 120 P CB 1.971 33.524 31.700 -0.245 0.000 1.008 121 V N 2.704 122.572 119.914 -0.077 0.000 2.863 121 V HA 0.243 4.336 4.120 -0.046 0.000 0.307 121 V C -0.061 175.837 176.094 -0.327 0.000 1.061 121 V CA -0.369 61.595 62.300 -0.561 0.000 1.024 121 V CB 1.154 32.316 31.823 -1.102 0.000 1.049 121 V HN 0.696 nan 8.190 nan 0.000 0.471 122 C N 5.154 124.209 119.300 -0.407 0.000 2.459 122 C HA 0.520 4.953 4.460 -0.046 0.000 0.374 122 C C 0.148 175.091 174.990 -0.078 0.000 1.241 122 C CA -0.860 57.979 59.018 -0.298 0.000 2.352 122 C CB 0.055 27.384 27.740 -0.685 0.000 2.490 122 C HN 0.715 nan 8.230 nan 0.000 0.583 123 L N 4.259 125.531 121.223 0.082 0.000 2.322 123 L HA 0.451 4.763 4.340 -0.046 0.000 0.279 123 L C -1.916 175.174 176.870 0.367 0.000 1.036 123 L CA -1.422 53.543 54.840 0.207 0.000 0.807 123 L CB 1.199 43.349 42.059 0.152 0.000 1.226 123 L HN 0.454 nan 8.230 nan 0.000 0.433 124 P HA 0.122 nan 4.420 nan 0.000 0.275 124 P C -1.532 175.872 177.300 0.173 0.000 1.228 124 P CA -0.413 62.784 63.100 0.161 0.000 0.786 124 P CB 1.030 32.754 31.700 0.039 0.000 0.927 125 D N 0.750 121.141 120.400 -0.014 0.000 2.478 125 D HA 0.201 4.814 4.640 -0.046 0.000 0.263 125 D C 1.331 177.374 176.300 -0.429 0.000 1.153 125 D CA -0.889 53.114 54.000 0.005 0.000 1.038 125 D CB 0.663 41.481 40.800 0.029 0.000 1.120 125 D HN 0.237 nan 8.370 nan 0.000 0.564 126 R N -0.649 119.553 120.500 -0.497 0.000 2.117 126 R HA -0.205 4.108 4.340 -0.046 0.000 0.243 126 R C 1.221 177.186 176.300 -0.558 0.000 1.143 126 R CA 1.661 57.223 56.100 -0.897 0.000 0.968 126 R CB 0.018 30.151 30.300 -0.279 0.000 0.863 126 R HN 0.479 nan 8.270 nan 0.000 0.444 127 E N -0.401 119.597 120.200 -0.337 0.000 2.051 127 E HA -0.007 4.316 4.350 -0.046 0.000 0.189 127 E C 0.250 176.678 176.600 -0.287 0.000 0.979 127 E CA 0.945 57.194 56.400 -0.253 0.000 0.803 127 E CB -0.029 29.571 29.700 -0.166 0.000 0.761 127 E HN 0.112 nan 8.360 nan 0.000 0.451 128 T N 1.681 116.026 114.554 -0.347 0.000 2.831 128 T HA 0.100 4.422 4.350 -0.046 0.000 0.291 128 T C 0.876 175.354 174.700 -0.371 0.000 0.981 128 T CA 0.636 62.491 62.100 -0.408 0.000 1.174 128 T CB 0.110 68.560 68.868 -0.696 0.000 0.929 128 T HN 0.235 nan 8.240 nan 0.000 0.532 129 L N 1.374 122.492 121.223 -0.176 0.000 2.462 129 L HA -0.144 4.168 4.340 -0.046 0.000 0.463 129 L C 0.728 177.452 176.870 -0.242 0.000 0.716 129 L CA 0.451 55.236 54.840 -0.093 0.000 2.997 129 L CB -1.018 41.001 42.059 -0.067 0.000 0.811 129 L HN 0.531 nan 8.230 nan 0.000 0.710 130 L N 2.775 123.803 121.223 -0.325 0.000 2.391 130 L HA 0.185 4.498 4.340 -0.046 0.000 0.249 130 L C 0.293 176.911 176.870 -0.419 0.000 1.308 130 L CA 0.570 55.164 54.840 -0.410 0.000 1.209 130 L CB 0.046 41.839 42.059 -0.443 0.000 1.401 130 L HN 0.228 nan 8.230 nan 0.000 0.416 131 Q N 1.212 120.703 119.800 -0.516 0.000 2.365 131 Q HA 0.522 4.835 4.340 -0.046 0.000 0.269 131 Q C -0.164 175.630 176.000 -0.344 0.000 1.061 131 Q CA -0.817 54.661 55.803 -0.541 0.000 0.816 131 Q CB 2.790 30.921 28.738 -1.010 0.000 1.325 131 Q HN 0.504 nan 8.270 nan 0.000 0.446 132 A N 0.889 123.581 122.820 -0.213 0.000 2.567 132 A HA 0.362 4.654 4.320 -0.046 0.000 0.240 132 A C 1.208 178.787 177.584 -0.007 0.000 1.053 132 A CA 1.349 53.321 52.037 -0.108 0.000 0.755 132 A CB -0.614 18.332 19.000 -0.090 0.000 0.978 132 A HN 1.062 nan 8.150 nan 0.000 0.507 133 G N 0.958 109.786 108.800 0.048 0.000 2.308 133 G HA2 -0.223 3.710 3.960 -0.046 0.000 0.221 133 G HA3 -0.223 3.710 3.960 -0.046 0.000 0.221 133 G C 0.124 175.150 174.900 0.211 0.000 1.032 133 G CA 0.244 45.420 45.100 0.126 0.000 0.623 133 G HN 0.806 nan 8.290 nan 0.000 0.506 134 Y N 2.316 122.583 120.300 -0.055 0.000 2.425 134 Y HA 0.538 5.061 4.550 -0.046 0.000 0.331 134 Y C 1.188 177.070 175.900 -0.030 0.000 1.157 134 Y CA -0.293 57.777 58.100 -0.051 0.000 1.372 134 Y CB 0.629 39.044 38.460 -0.076 0.000 1.253 134 Y HN 0.133 nan 8.280 nan 0.000 0.536 135 K N 1.718 122.158 120.400 0.067 0.000 2.110 135 K HA 0.648 4.941 4.320 -0.046 0.000 0.263 135 K C 0.300 176.890 176.600 -0.017 0.000 0.975 135 K CA -0.547 55.756 56.287 0.028 0.000 0.895 135 K CB 1.473 33.966 32.500 -0.011 0.000 1.060 135 K HN 0.871 nan 8.250 nan 0.000 0.448 136 G N 0.980 109.692 108.800 -0.148 0.000 3.013 136 G HA2 0.530 4.462 3.960 -0.046 0.000 0.278 136 G HA3 0.530 4.462 3.960 -0.046 0.000 0.278 136 G C -1.365 173.161 174.900 -0.623 0.000 1.353 136 G CA -0.606 44.121 45.100 -0.623 0.000 1.043 136 G HN 0.513 nan 8.290 nan 0.000 0.523 137 R N -0.897 119.213 120.500 -0.649 0.000 2.561 137 R HA 0.592 4.905 4.340 -0.046 0.000 0.297 137 R C -1.793 174.330 176.300 -0.296 0.000 0.969 137 R CA -0.561 55.361 56.100 -0.297 0.000 0.879 137 R CB 2.129 32.400 30.300 -0.047 0.000 1.178 137 R HN 0.530 nan 8.270 nan 0.000 0.445 138 V N 3.709 123.543 119.914 -0.132 0.000 2.680 138 V HA 0.733 4.825 4.120 -0.046 0.000 0.309 138 V C -1.033 175.062 176.094 0.000 0.000 1.052 138 V CA -0.116 62.193 62.300 0.015 0.000 0.908 138 V CB 2.189 34.125 31.823 0.187 0.000 1.001 138 V HN 1.007 nan 8.190 nan 0.000 0.431 139 T N 2.525 117.076 114.554 -0.005 0.000 2.900 139 T HA 0.981 5.304 4.350 -0.046 0.000 0.295 139 T C -0.162 174.449 174.700 -0.149 0.000 1.044 139 T CA -0.218 61.814 62.100 -0.114 0.000 0.995 139 T CB 1.605 70.366 68.868 -0.179 0.000 1.072 139 T HN 1.731 nan 8.240 nan 0.000 0.473 140 G N -0.111 108.513 108.800 -0.293 0.000 2.328 140 G HA2 0.415 4.347 3.960 -0.046 0.000 0.295 140 G HA3 0.415 4.347 3.960 -0.046 0.000 0.295 140 G C -1.340 173.346 174.900 -0.357 0.000 1.413 140 G CA -0.873 44.042 45.100 -0.309 0.000 0.817 140 G HN 0.669 nan 8.290 nan 0.000 0.546 141 W N 1.184 122.508 121.300 0.040 0.000 3.067 141 W HA 0.403 5.037 4.660 -0.043 0.000 0.417 141 W C 0.993 177.535 176.519 0.038 0.000 1.029 141 W CA -0.204 57.156 57.345 0.025 0.000 1.992 141 W CB 0.794 30.268 29.460 0.023 0.000 1.122 141 W HN 0.792 nan 8.180 nan 0.000 0.681 142 G N 1.343 110.267 108.800 0.208 0.000 2.588 142 G HA2 0.034 3.966 3.960 -0.046 0.000 0.278 142 G HA3 0.034 3.966 3.960 -0.046 0.000 0.278 142 G C 0.226 175.196 174.900 0.116 0.000 1.307 142 G CA -0.524 44.670 45.100 0.157 0.000 1.016 142 G HN -0.102 nan 8.290 nan 0.000 0.503 143 N N -0.569 118.188 118.700 0.096 0.000 2.353 143 N HA -0.017 4.696 4.740 -0.046 0.000 0.248 143 N C 1.383 176.932 175.510 0.065 0.000 1.240 143 N CA -0.036 53.059 53.050 0.076 0.000 0.862 143 N CB 1.002 39.528 38.487 0.066 0.000 1.086 143 N HN 0.332 nan 8.380 nan 0.000 0.453 144 L N 0.627 121.884 121.223 0.056 0.000 2.418 144 L HA 0.061 4.373 4.340 -0.046 0.000 0.218 144 L C 0.494 177.389 176.870 0.041 0.000 1.125 144 L CA 0.953 55.821 54.840 0.046 0.000 0.835 144 L CB -0.095 41.988 42.059 0.040 0.000 0.953 144 L HN 0.375 nan 8.230 nan 0.000 0.454 145 K N -1.006 119.419 120.400 0.042 0.000 2.536 145 K HA 0.170 4.463 4.320 -0.046 0.000 0.269 145 K C 0.114 176.737 176.600 0.038 0.000 0.965 145 K CA -0.602 55.707 56.287 0.037 0.000 0.860 145 K CB 2.380 34.899 32.500 0.031 0.000 1.423 145 K HN -0.252 nan 8.250 nan 0.000 0.438 146 E N 0.710 120.931 120.200 0.035 0.000 2.038 146 E HA -0.141 4.181 4.350 -0.046 0.000 0.195 146 E C 0.122 176.742 176.600 0.033 0.000 1.000 146 E CA 1.984 58.405 56.400 0.035 0.000 0.803 146 E CB 0.351 30.069 29.700 0.031 0.000 0.750 146 E HN 0.703 nan 8.360 nan 0.000 0.448 151 Q N 0.026 119.866 119.800 0.066 0.000 2.286 151 Q HA -0.098 4.215 4.340 -0.046 0.000 0.321 151 Q C -2.600 173.442 176.000 0.070 0.000 1.199 151 Q CA 0.527 56.375 55.803 0.075 0.000 0.765 151 Q CB -1.279 27.494 28.738 0.059 0.000 0.935 151 Q HN 0.596 nan 8.270 nan 0.000 0.321 152 P HA 0.088 nan 4.420 nan 0.000 0.279 152 P C 0.459 177.808 177.300 0.081 0.000 1.252 152 P CA -0.256 62.889 63.100 0.076 0.000 0.811 152 P CB 1.496 33.243 31.700 0.078 0.000 1.035 153 S N 0.915 116.643 115.700 0.047 0.000 2.387 153 S HA 0.019 4.462 4.470 -0.046 0.000 0.226 153 S C 0.863 175.479 174.600 0.026 0.000 1.026 153 S CA 1.037 59.257 58.200 0.032 0.000 0.972 153 S CB -0.551 62.659 63.200 0.017 0.000 0.814 153 S HN 0.473 nan 8.310 nan 0.000 0.477 154 V N -1.226 118.685 119.914 -0.004 0.000 3.160 154 V HA 0.674 4.766 4.120 -0.046 0.000 0.310 154 V C -0.356 175.680 176.094 -0.097 0.000 1.181 154 V CA -1.510 60.716 62.300 -0.124 0.000 1.047 154 V CB 1.096 32.602 31.823 -0.528 0.000 1.068 154 V HN 0.227 nan 8.190 nan 0.000 0.441 155 L N 2.640 123.732 121.223 -0.219 0.000 2.628 155 L HA 0.207 4.519 4.340 -0.046 0.000 0.292 155 L C 0.217 176.889 176.870 -0.330 0.000 1.250 155 L CA 1.380 55.882 54.840 -0.563 0.000 0.892 155 L CB -0.165 41.555 42.059 -0.565 0.000 1.138 155 L HN 0.855 nan 8.230 nan 0.000 0.502 156 Q N 3.653 123.261 119.800 -0.320 0.000 2.301 156 Q HA 0.641 4.954 4.340 -0.046 0.000 0.267 156 Q C -1.129 174.779 176.000 -0.152 0.000 1.035 156 Q CA -0.553 55.153 55.803 -0.162 0.000 0.856 156 Q CB 2.346 31.028 28.738 -0.093 0.000 1.337 156 Q HN 0.559 nan 8.270 nan 0.000 0.450 157 V N 1.088 120.950 119.914 -0.087 0.000 2.841 157 V HA 0.780 4.872 4.120 -0.046 0.000 0.310 157 V C -1.611 174.470 176.094 -0.021 0.000 1.090 157 V CA -0.655 61.602 62.300 -0.071 0.000 0.930 157 V CB 2.332 34.104 31.823 -0.085 0.000 1.014 157 V HN 0.526 nan 8.190 nan 0.000 0.425 158 V N 5.932 125.843 119.914 -0.004 0.000 2.851 158 V HA 0.663 4.755 4.120 -0.046 0.000 0.307 158 V C -1.254 174.853 176.094 0.022 0.000 1.129 158 V CA -0.661 61.660 62.300 0.034 0.000 0.932 158 V CB 2.609 34.472 31.823 0.068 0.000 1.024 158 V HN 1.006 nan 8.190 nan 0.000 0.426 159 N N 5.954 124.682 118.700 0.046 0.000 2.421 159 N HA 0.728 5.441 4.740 -0.046 0.000 0.285 159 N C -1.161 174.366 175.510 0.027 0.000 1.027 159 N CA -0.174 52.885 53.050 0.014 0.000 0.918 159 N CB 1.882 40.394 38.487 0.042 0.000 1.152 159 N HN 0.603 nan 8.380 nan 0.000 0.485 160 L N 2.428 123.620 121.223 -0.051 0.000 2.422 160 L HA 0.535 4.848 4.340 -0.046 0.000 0.264 160 L C -2.458 174.354 176.870 -0.096 0.000 0.984 160 L CA -1.865 52.894 54.840 -0.136 0.000 0.819 160 L CB 3.262 45.331 42.059 0.017 0.000 1.330 160 L HN 0.274 nan 8.230 nan 0.000 0.410 161 P HA 0.279 nan 4.420 nan 0.000 0.284 161 P C -0.425 176.858 177.300 -0.027 0.000 1.253 161 P CA -0.311 62.731 63.100 -0.096 0.000 0.800 161 P CB 1.242 32.847 31.700 -0.159 0.000 0.961 162 I N 2.174 122.758 120.570 0.024 0.000 2.752 162 I HA 0.043 4.186 4.170 -0.046 0.000 0.287 162 I C 0.682 176.738 176.117 -0.102 0.000 1.188 162 I CA 0.110 61.380 61.300 -0.050 0.000 1.427 162 I CB 0.476 38.396 38.000 -0.134 0.000 1.365 162 I HN 0.070 nan 8.210 nan 0.000 0.585 163 V N 5.308 125.124 119.914 -0.163 0.000 2.667 163 V HA 0.203 4.296 4.120 -0.046 0.000 0.308 163 V C -0.172 175.800 176.094 -0.204 0.000 1.048 163 V CA -0.871 61.283 62.300 -0.243 0.000 0.928 163 V CB 1.865 33.384 31.823 -0.507 0.000 1.004 163 V HN 0.643 nan 8.190 nan 0.000 0.444 164 E N 1.846 121.945 120.200 -0.168 0.000 2.452 164 E HA 0.064 4.387 4.350 -0.046 0.000 0.261 164 E C 1.070 177.608 176.600 -0.104 0.000 0.987 164 E CA 0.169 56.501 56.400 -0.115 0.000 0.926 164 E CB 0.333 29.984 29.700 -0.082 0.000 0.934 164 E HN 0.523 nan 8.360 nan 0.000 0.452 165 R N 4.279 124.747 120.500 -0.054 0.000 2.091 165 R HA -0.124 4.189 4.340 -0.046 0.000 0.238 165 R C -0.889 175.414 176.300 0.006 0.000 1.136 165 R CA 1.477 57.572 56.100 -0.008 0.000 0.959 165 R CB -0.828 29.486 30.300 0.024 0.000 0.856 165 R HN 0.444 nan 8.270 nan 0.000 0.437 166 P HA -0.124 nan 4.420 nan 0.000 0.216 166 P C 1.199 178.505 177.300 0.011 0.000 1.150 166 P CA 1.078 64.186 63.100 0.013 0.000 0.837 166 P CB 0.072 31.776 31.700 0.006 0.000 0.786 167 V N -0.797 119.096 119.914 -0.035 0.000 2.358 167 V HA -0.261 3.832 4.120 -0.046 0.000 0.246 167 V C 2.522 178.577 176.094 -0.065 0.000 1.047 167 V CA 1.805 64.070 62.300 -0.058 0.000 1.035 167 V CB -1.514 30.221 31.823 -0.147 0.000 0.658 167 V HN 0.208 nan 8.190 nan 0.000 0.452 168 c N 0.112 118.641 118.600 -0.117 0.000 2.393 168 c HA -0.207 4.335 4.570 -0.046 0.000 0.276 168 c C 2.793 177.034 174.090 0.251 0.000 1.215 168 c CA 1.221 57.557 56.329 0.011 0.000 1.743 168 c CB -1.039 41.461 42.510 -0.017 0.000 2.044 168 c HN 0.531 nan 8.230 nan 0.000 0.464 169 K N 0.437 120.943 120.400 0.177 0.000 2.063 169 K HA -0.151 4.142 4.320 -0.046 0.000 0.208 169 K C 1.287 177.978 176.600 0.152 0.000 1.048 169 K CA 1.571 57.962 56.287 0.174 0.000 0.928 169 K CB -0.395 32.173 32.500 0.113 0.000 0.713 169 K HN 0.477 nan 8.250 nan 0.000 0.442 170 D N 0.163 120.639 120.400 0.125 0.000 2.378 170 D HA -0.060 4.552 4.640 -0.046 0.000 0.227 170 D C 1.534 177.925 176.300 0.152 0.000 1.012 170 D CA 0.704 54.773 54.000 0.115 0.000 0.905 170 D CB 0.123 40.976 40.800 0.089 0.000 0.895 170 D HN 0.188 nan 8.370 nan 0.000 0.532 171 S N -1.751 114.082 115.700 0.221 0.000 2.556 171 S HA 0.094 4.536 4.470 -0.046 0.000 0.216 171 S C 0.860 175.599 174.600 0.232 0.000 0.970 171 S CA -0.232 58.126 58.200 0.263 0.000 0.912 171 S CB 0.606 64.070 63.200 0.439 0.000 0.790 171 S HN 0.057 nan 8.310 nan 0.000 0.504 172 T N 0.161 114.839 114.554 0.208 0.000 2.868 172 T HA 0.496 4.819 4.350 -0.046 0.000 0.306 172 T C -0.165 174.594 174.700 0.099 0.000 1.224 172 T CA -0.804 61.398 62.100 0.170 0.000 1.012 172 T CB 1.629 70.636 68.868 0.231 0.000 1.221 172 T HN 0.146 nan 8.240 nan 0.000 0.499 173 R N 1.379 121.910 120.500 0.051 0.000 2.300 173 R HA 0.372 4.685 4.340 -0.046 0.000 0.199 173 R C 0.519 176.796 176.300 -0.039 0.000 0.920 173 R CA 0.035 56.140 56.100 0.009 0.000 1.046 173 R CB 0.012 30.309 30.300 -0.005 0.000 0.984 173 R HN 0.519 nan 8.270 nan 0.000 0.493 174 I N 1.877 122.402 120.570 -0.076 0.000 2.634 174 I HA -0.001 4.142 4.170 -0.046 0.000 0.284 174 I C 0.796 176.837 176.117 -0.126 0.000 1.124 174 I CA -0.231 60.949 61.300 -0.199 0.000 1.417 174 I CB 0.506 38.213 38.000 -0.487 0.000 1.396 174 I HN -0.003 nan 8.210 nan 0.000 0.571 175 R N 6.095 126.510 120.500 -0.141 0.000 2.351 175 R HA 0.201 4.514 4.340 -0.046 0.000 0.318 175 R C -0.656 175.620 176.300 -0.039 0.000 1.055 175 R CA -0.550 55.507 56.100 -0.072 0.000 0.968 175 R CB 0.239 30.489 30.300 -0.083 0.000 0.974 175 R HN 0.391 nan 8.270 nan 0.000 0.439 176 I N 3.886 124.487 120.570 0.053 0.000 2.581 176 I HA 0.157 4.300 4.170 -0.046 0.000 0.288 176 I C 1.029 177.216 176.117 0.116 0.000 1.047 176 I CA -0.049 61.338 61.300 0.146 0.000 1.374 176 I CB 1.141 39.284 38.000 0.240 0.000 1.423 176 I HN 0.743 nan 8.210 nan 0.000 0.549 177 T N -0.149 114.488 114.554 0.140 0.000 2.907 177 T HA 0.385 4.707 4.350 -0.046 0.000 0.290 177 T C 0.472 175.244 174.700 0.120 0.000 1.066 177 T CA -0.647 61.509 62.100 0.093 0.000 1.012 177 T CB 1.665 70.562 68.868 0.050 0.000 1.184 177 T HN 0.403 nan 8.240 nan 0.000 0.522 178 D N 0.501 120.944 120.400 0.071 0.000 2.351 178 D HA -0.025 4.588 4.640 -0.046 0.000 0.216 178 D C 1.118 177.452 176.300 0.057 0.000 0.968 178 D CA 0.669 54.706 54.000 0.061 0.000 0.899 178 D CB -0.120 40.680 40.800 0.001 0.000 0.907 178 D HN 0.464 nan 8.370 nan 0.000 0.514 179 N N -0.132 118.611 118.700 0.072 0.000 2.370 179 N HA 0.062 4.775 4.740 -0.046 0.000 0.198 179 N C 0.137 175.788 175.510 0.234 0.000 1.156 179 N CA 0.257 53.365 53.050 0.097 0.000 0.839 179 N CB 0.419 38.922 38.487 0.027 0.000 0.989 179 N HN 0.296 nan 8.380 nan 0.000 0.468 180 M N 0.046 119.817 119.600 0.284 0.000 2.572 180 M HA 0.465 4.917 4.480 -0.046 0.000 0.299 180 M C -0.986 175.527 176.300 0.354 0.000 1.205 180 M CA -1.055 54.422 55.300 0.294 0.000 0.876 180 M CB 2.427 35.243 32.600 0.359 0.000 1.728 180 M HN -0.070 nan 8.290 nan 0.000 0.458 181 F N -0.075 119.943 119.950 0.112 0.000 2.650 181 F HA 0.924 5.424 4.527 -0.046 0.000 0.320 181 F C -0.952 174.701 175.800 -0.245 0.000 1.091 181 F CA -1.461 56.505 58.000 -0.057 0.000 0.962 181 F CB 0.914 39.812 39.000 -0.169 0.000 1.363 181 F HN 0.827 nan 8.300 nan 0.000 0.482 182 c N 1.573 120.038 118.600 -0.226 0.000 2.779 182 c HA 1.017 5.560 4.570 -0.046 0.000 0.314 182 c C -0.654 173.317 174.090 -0.198 0.000 1.231 182 c CA -0.081 55.894 56.329 -0.591 0.000 1.652 182 c CB 0.767 42.465 42.510 -1.353 0.000 2.198 182 c HN 1.527 nan 8.230 nan 0.000 0.483 183 A N 1.693 124.462 122.820 -0.086 0.000 2.486 183 A HA 0.741 5.034 4.320 -0.046 0.000 0.300 183 A C -1.517 176.161 177.584 0.157 0.000 1.048 183 A CA -0.443 51.614 52.037 0.034 0.000 0.696 183 A CB 0.663 19.691 19.000 0.046 0.000 1.278 183 A HN 0.905 nan 8.150 nan 0.000 0.405 184 Y N 1.216 121.632 120.300 0.194 0.000 2.336 184 Y HA 0.237 4.759 4.550 -0.046 0.000 0.331 184 Y C 1.529 177.553 175.900 0.207 0.000 1.211 184 Y CA 0.239 58.441 58.100 0.171 0.000 1.346 184 Y CB 1.058 39.574 38.460 0.092 0.000 1.271 184 Y HN 0.733 nan 8.280 nan 0.000 0.538 185 K N 1.313 121.946 120.400 0.390 0.000 2.459 185 K HA 0.003 4.296 4.320 -0.046 0.000 0.193 185 K C 0.113 176.817 176.600 0.173 0.000 1.030 185 K CA 0.136 56.601 56.287 0.297 0.000 1.026 185 K CB -0.016 32.639 32.500 0.259 0.000 0.809 185 K HN 0.594 nan 8.250 nan 0.000 0.504 186 K N 1.207 121.391 120.400 -0.360 0.000 2.406 186 K HA -0.273 4.020 4.320 -0.046 0.000 0.443 186 K C -0.064 176.332 176.600 -0.340 0.000 2.139 186 K CA 1.211 57.187 56.287 -0.519 0.000 1.603 186 K CB 0.010 31.875 32.500 -1.059 0.000 0.989 186 K HN 0.306 nan 8.250 nan 0.000 0.477 187 R N -0.159 120.282 120.500 -0.099 0.000 3.121 187 R HA 0.827 5.139 4.340 -0.046 0.000 0.242 187 R C -0.232 176.208 176.300 0.233 0.000 1.402 187 R CA -0.933 55.241 56.100 0.122 0.000 1.042 187 R CB 1.455 31.791 30.300 0.059 0.000 1.410 187 R HN 0.818 nan 8.270 nan 0.000 0.494 188 G N 0.257 109.167 108.800 0.182 0.000 2.379 188 G HA2 0.294 4.227 3.960 -0.046 0.000 0.609 188 G HA3 0.294 4.227 3.960 -0.046 0.000 0.609 188 G C -2.076 172.909 174.900 0.142 0.000 1.484 188 G CA -0.473 44.724 45.100 0.162 0.000 0.921 188 G HN 0.636 nan 8.290 nan 0.000 0.658 189 D N -0.680 119.790 120.400 0.116 0.000 2.694 189 D HA 0.742 5.355 4.640 -0.046 0.000 0.260 189 D C 0.328 176.695 176.300 0.113 0.000 1.250 189 D CA 0.664 54.733 54.000 0.115 0.000 0.763 189 D CB 1.644 42.489 40.800 0.074 0.000 1.311 189 D HN 1.191 nan 8.370 nan 0.000 0.420 190 A N 0.170 123.067 122.820 0.128 0.000 2.259 190 A HA 0.740 5.033 4.320 -0.046 0.000 0.278 190 A C 0.033 177.660 177.584 0.072 0.000 1.107 190 A CA -0.127 51.975 52.037 0.109 0.000 0.828 190 A CB 0.682 19.759 19.000 0.129 0.000 1.111 190 A HN 0.689 nan 8.150 nan 0.000 0.498 191 c N -1.396 117.250 118.600 0.077 0.000 3.293 191 c HA 0.583 5.125 4.570 -0.046 0.000 0.362 191 c C -0.786 173.359 174.090 0.091 0.000 1.539 191 c CA -0.547 55.826 56.329 0.073 0.000 1.201 191 c CB 0.608 43.159 42.510 0.068 0.000 1.770 191 c HN 0.998 nan 8.230 nan 0.000 0.440 192 E N 0.453 120.707 120.200 0.090 0.000 2.502 192 E HA 0.391 4.713 4.350 -0.046 0.000 0.261 192 E C 1.018 177.688 176.600 0.117 0.000 0.974 192 E CA 2.136 58.599 56.400 0.106 0.000 0.936 192 E CB 0.044 29.796 29.700 0.087 0.000 0.926 192 E HN 1.374 nan 8.360 nan 0.000 0.459 193 G N 3.164 112.046 108.800 0.137 0.000 2.258 193 G HA2 -0.290 3.643 3.960 -0.046 0.000 0.233 193 G HA3 -0.290 3.643 3.960 -0.046 0.000 0.233 193 G C 0.782 175.786 174.900 0.173 0.000 1.006 193 G CA 0.252 45.442 45.100 0.149 0.000 0.620 193 G HN 0.568 nan 8.290 nan 0.000 0.511 194 D N 1.142 121.636 120.400 0.156 0.000 2.348 194 D HA 0.203 4.816 4.640 -0.046 0.000 0.211 194 D C 1.339 177.736 176.300 0.161 0.000 0.998 194 D CA 0.727 54.817 54.000 0.150 0.000 0.873 194 D CB 0.047 40.920 40.800 0.123 0.000 0.925 194 D HN 0.356 nan 8.370 nan 0.000 0.524 195 S N -0.215 115.592 115.700 0.178 0.000 2.715 195 S HA 0.177 4.619 4.470 -0.046 0.000 0.318 195 S C 1.584 176.248 174.600 0.107 0.000 1.242 195 S CA 1.013 59.330 58.200 0.194 0.000 1.044 195 S CB 0.448 63.786 63.200 0.230 0.000 0.760 195 S HN 0.524 nan 8.310 nan 0.000 0.501 196 G N 2.425 111.286 108.800 0.102 0.000 2.225 196 G HA2 -0.196 3.737 3.960 -0.046 0.000 0.254 196 G HA3 -0.196 3.737 3.960 -0.046 0.000 0.254 196 G C 0.416 175.409 174.900 0.156 0.000 0.988 196 G CA 0.046 45.199 45.100 0.088 0.000 0.625 196 G HN 1.149 nan 8.290 nan 0.000 0.527 197 G N 0.633 109.540 108.800 0.178 0.000 2.599 197 G HA2 0.633 4.565 3.960 -0.046 0.000 0.264 197 G HA3 0.633 4.565 3.960 -0.046 0.000 0.264 197 G C -2.117 172.922 174.900 0.232 0.000 1.200 197 G CA -0.407 44.807 45.100 0.190 0.000 0.896 197 G HN 0.321 nan 8.290 nan 0.000 0.536 198 P HA 0.260 nan 4.420 nan 0.000 0.288 198 P C -1.337 176.133 177.300 0.283 0.000 1.267 198 P CA -0.505 62.748 63.100 0.255 0.000 0.815 198 P CB 1.399 33.237 31.700 0.230 0.000 0.989 199 F N 5.060 125.099 119.950 0.149 0.000 2.361 199 F HA 0.369 4.869 4.527 -0.045 0.000 0.364 199 F C -0.372 175.496 175.800 0.112 0.000 1.120 199 F CA -0.509 57.531 58.000 0.067 0.000 1.102 199 F CB 0.563 39.499 39.000 -0.106 0.000 1.183 199 F HN 0.156 nan 8.300 nan 0.000 0.476 200 V N 4.512 124.391 119.914 -0.059 0.000 2.919 200 V HA 0.714 4.807 4.120 -0.046 0.000 0.316 200 V C -0.656 175.505 176.094 0.111 0.000 1.077 200 V CA -1.012 61.363 62.300 0.126 0.000 0.977 200 V CB 2.073 34.028 31.823 0.219 0.000 1.039 200 V HN 0.789 nan 8.190 nan 0.000 0.441 201 M N 2.467 122.195 119.600 0.214 0.000 2.457 201 M HA 0.540 4.993 4.480 -0.046 0.000 0.300 201 M C -0.850 175.397 176.300 -0.087 0.000 1.141 201 M CA -0.578 54.769 55.300 0.077 0.000 0.901 201 M CB 2.681 35.307 32.600 0.042 0.000 1.687 201 M HN 0.779 nan 8.290 nan 0.000 0.449 202 K N 1.422 121.510 120.400 -0.521 0.000 2.264 202 K HA 0.339 4.631 4.320 -0.046 0.000 0.277 202 K C 0.306 176.669 176.600 -0.394 0.000 1.067 202 K CA -0.126 55.620 56.287 -0.901 0.000 0.900 202 K CB 1.396 32.918 32.500 -1.631 0.000 1.124 202 K HN 0.770 nan 8.250 nan 0.000 0.469 203 S N 4.036 119.634 115.700 -0.170 0.000 2.159 203 S HA -0.200 4.243 4.470 -0.046 0.000 0.163 203 S C 0.885 175.406 174.600 -0.131 0.000 1.394 203 S CA 1.455 59.603 58.200 -0.087 0.000 2.434 203 S CB -0.447 62.789 63.200 0.061 0.000 0.341 203 S HN 1.039 nan 8.310 nan 0.000 0.348 204 N N 0.534 119.229 118.700 -0.007 0.000 2.231 204 N HA -0.388 4.324 4.740 -0.046 0.000 0.232 204 N C -0.220 175.282 175.510 -0.014 0.000 1.357 204 N CA 1.277 54.331 53.050 0.007 0.000 0.795 204 N CB -1.856 36.660 38.487 0.048 0.000 1.266 204 N HN 0.733 nan 8.380 nan 0.000 0.616 205 N N -1.525 117.142 118.700 -0.055 0.000 2.725 205 N HA -0.194 4.518 4.740 -0.046 0.000 0.249 205 N C -0.866 174.565 175.510 -0.132 0.000 1.103 205 N CA 1.140 54.122 53.050 -0.115 0.000 0.707 205 N CB -0.695 37.749 38.487 -0.071 0.000 1.043 205 N HN 0.547 nan 8.380 nan 0.000 0.553 206 R N -0.577 119.855 120.500 -0.114 0.000 2.604 206 R HA 0.427 4.739 4.340 -0.046 0.000 0.287 206 R C -0.694 175.444 176.300 -0.271 0.000 0.970 206 R CA -0.628 55.382 56.100 -0.150 0.000 0.946 206 R CB 0.862 31.038 30.300 -0.207 0.000 1.127 206 R HN 0.121 nan 8.270 nan 0.000 0.473 207 W N 1.924 123.086 121.300 -0.231 0.000 2.322 207 W HA 0.270 4.907 4.660 -0.039 0.000 0.307 207 W C -0.489 175.697 176.519 -0.554 0.000 1.220 207 W CA 0.049 57.231 57.345 -0.270 0.000 1.210 207 W CB 0.491 29.783 29.460 -0.281 0.000 1.223 207 W HN 0.393 nan 8.180 nan 0.000 0.511 208 Y N 1.349 121.644 120.300 -0.008 0.000 2.393 208 Y HA 0.215 4.739 4.550 -0.044 0.000 0.341 208 Y C 0.209 176.095 175.900 -0.023 0.000 0.988 208 Y CA -1.292 56.778 58.100 -0.050 0.000 1.078 208 Y CB 1.798 40.240 38.460 -0.030 0.000 1.203 208 Y HN 0.304 nan 8.280 nan 0.000 0.453 209 Q N 3.591 123.450 119.800 0.098 0.000 2.361 209 Q HA 0.194 4.506 4.340 -0.046 0.000 0.250 209 Q C 0.037 176.175 176.000 0.232 0.000 1.023 209 Q CA -0.358 55.523 55.803 0.129 0.000 0.915 209 Q CB 0.567 29.343 28.738 0.064 0.000 1.238 209 Q HN 0.759 nan 8.270 nan 0.000 0.451 210 M N 1.823 121.597 119.600 0.291 0.000 2.486 210 M HA 0.268 4.721 4.480 -0.046 0.000 0.264 210 M C 0.756 177.282 176.300 0.376 0.000 1.125 210 M CA 0.497 55.952 55.300 0.257 0.000 1.144 210 M CB 0.052 32.735 32.600 0.138 0.000 1.353 210 M HN 0.542 nan 8.290 nan 0.000 0.466 211 G N 0.418 109.503 108.800 0.475 0.000 2.680 211 G HA2 0.742 4.675 3.960 -0.046 0.000 0.290 211 G HA3 0.742 4.675 3.960 -0.046 0.000 0.290 211 G C -1.405 173.703 174.900 0.347 0.000 1.355 211 G CA -0.614 44.728 45.100 0.403 0.000 0.903 211 G HN 0.136 nan 8.290 nan 0.000 0.474 212 I N 0.576 121.318 120.570 0.286 0.000 2.465 212 I HA 0.262 4.405 4.170 -0.046 0.000 0.291 212 I C 0.018 176.298 176.117 0.272 0.000 1.014 212 I CA -1.079 60.388 61.300 0.277 0.000 1.093 212 I CB 2.314 40.441 38.000 0.211 0.000 1.267 212 I HN 0.113 nan 8.210 nan 0.000 0.431 213 V N 4.992 125.077 119.914 0.285 0.000 2.509 213 V HA -0.051 4.042 4.120 -0.046 0.000 0.297 213 V C 0.892 177.036 176.094 0.083 0.000 1.014 213 V CA 0.825 63.177 62.300 0.087 0.000 1.127 213 V CB 0.728 32.645 31.823 0.157 0.000 0.925 213 V HN 0.991 nan 8.190 nan 0.000 0.480 214 S N 5.083 120.743 115.700 -0.066 0.000 3.066 214 S HA 0.333 4.776 4.470 -0.046 0.000 0.235 214 S C -0.072 174.620 174.600 0.154 0.000 0.995 214 S CA 0.004 58.305 58.200 0.168 0.000 0.835 214 S CB 0.547 63.851 63.200 0.173 0.000 0.814 214 S HN 0.881 nan 8.310 nan 0.000 0.594 215 W N -0.165 121.060 121.300 -0.124 0.000 2.989 215 W HA 0.628 5.260 4.660 -0.046 0.000 0.344 215 W C -0.682 175.817 176.519 -0.033 0.000 1.233 215 W CA -0.614 56.658 57.345 -0.123 0.000 1.187 215 W CB 0.363 29.727 29.460 -0.161 0.000 1.443 215 W HN 0.505 nan 8.180 nan 0.000 0.573 216 G N 0.480 109.450 108.800 0.283 0.000 2.547 216 G HA2 0.472 4.405 3.960 -0.046 0.000 0.291 216 G HA3 0.472 4.405 3.960 -0.046 0.000 0.291 216 G C -2.029 173.019 174.900 0.247 0.000 1.471 216 G CA -0.836 44.368 45.100 0.173 0.000 0.798 216 G HN 0.501 nan 8.290 nan 0.000 0.504 220 c N 0.706 119.327 118.600 0.035 0.000 3.206 220 c HA 0.799 5.342 4.570 -0.046 0.000 0.206 220 c C 0.194 174.298 174.090 0.024 0.000 1.836 220 c CA -0.598 55.752 56.329 0.034 0.000 1.382 220 c CB -1.461 41.075 42.510 0.043 0.000 2.405 220 c HN 0.608 nan 8.230 nan 0.000 0.516 221 R N 0.116 120.601 120.500 -0.024 0.000 3.197 221 R HA 0.154 4.467 4.340 -0.046 0.000 0.261 221 R C -2.121 174.137 176.300 -0.071 0.000 1.015 221 R CA -0.738 55.344 56.100 -0.030 0.000 0.949 221 R CB 0.740 31.030 30.300 -0.016 0.000 1.256 221 R HN 0.159 nan 8.270 nan 0.000 0.514 222 D N 0.554 120.925 120.400 -0.048 0.000 2.455 222 D HA 0.222 4.835 4.640 -0.046 0.000 0.241 222 D C 1.380 177.627 176.300 -0.088 0.000 1.138 222 D CA 2.198 56.161 54.000 -0.061 0.000 0.877 222 D CB 0.871 41.659 40.800 -0.019 0.000 1.187 222 D HN 0.750 nan 8.370 nan 0.000 0.451 223 G N 1.665 110.377 108.800 -0.147 0.000 2.184 223 G HA2 -0.257 3.675 3.960 -0.046 0.000 0.264 223 G HA3 -0.257 3.675 3.960 -0.046 0.000 0.264 223 G C 0.360 175.128 174.900 -0.220 0.000 0.975 223 G CA 0.275 45.305 45.100 -0.117 0.000 0.642 223 G HN 0.417 nan 8.290 nan 0.000 0.536 224 K N -0.571 119.606 120.400 -0.372 0.000 2.221 224 K HA 0.775 5.068 4.320 -0.046 0.000 0.243 224 K C -0.751 175.442 176.600 -0.679 0.000 0.968 224 K CA -0.653 55.467 56.287 -0.279 0.000 0.846 224 K CB 1.540 33.998 32.500 -0.069 0.000 1.141 224 K HN 0.219 nan 8.250 nan 0.000 0.434 225 Y N -1.476 118.843 120.300 0.031 0.000 2.576 225 Y HA 0.430 4.952 4.550 -0.046 0.000 0.346 225 Y C 0.775 176.562 175.900 -0.188 0.000 1.018 225 Y CA -1.105 56.931 58.100 -0.108 0.000 1.050 225 Y CB 2.040 40.344 38.460 -0.259 0.000 1.280 225 Y HN 0.695 nan 8.280 nan 0.000 0.474 226 G N 0.955 109.716 108.800 -0.066 0.000 2.444 226 G HA2 0.475 4.407 3.960 -0.046 0.000 0.268 226 G HA3 0.475 4.407 3.960 -0.046 0.000 0.268 226 G C -1.527 172.968 174.900 -0.674 0.000 1.203 226 G CA -0.154 44.786 45.100 -0.267 0.000 0.835 226 G HN 0.328 nan 8.290 nan 0.000 0.543 227 F N 0.274 119.638 119.950 -0.976 0.000 2.469 227 F HA 0.543 5.042 4.527 -0.046 0.000 0.332 227 F C -0.493 174.604 175.800 -1.171 0.000 1.103 227 F CA -0.412 56.935 58.000 -1.088 0.000 0.979 227 F CB 2.144 40.045 39.000 -1.831 0.000 1.137 227 F HN 0.328 nan 8.300 nan 0.000 0.463 228 Y N 0.270 120.197 120.300 -0.622 0.000 2.425 228 Y HA 0.377 4.899 4.550 -0.047 0.000 0.344 228 Y C 0.193 175.824 175.900 -0.448 0.000 0.969 228 Y CA -1.286 56.421 58.100 -0.655 0.000 1.052 228 Y CB 1.833 39.485 38.460 -1.346 0.000 1.215 228 Y HN 0.426 nan 8.280 nan 0.000 0.451 229 T N 2.867 117.421 114.554 -0.000 0.000 2.902 229 T HA -0.065 4.258 4.350 -0.046 0.000 0.301 229 T C -0.161 174.670 174.700 0.219 0.000 1.012 229 T CA 0.043 62.218 62.100 0.125 0.000 1.151 229 T CB -0.149 68.815 68.868 0.161 0.000 0.946 229 T HN 0.455 nan 8.240 nan 0.000 0.542 230 H N 4.405 123.603 119.070 0.213 0.000 3.067 230 H HA 0.180 4.709 4.556 -0.045 0.000 0.265 230 H C 1.019 176.501 175.328 0.256 0.000 1.234 230 H CA -0.672 55.583 56.048 0.345 0.000 1.452 230 H CB -0.179 29.772 29.762 0.316 0.000 1.527 230 H HN 0.389 nan 8.280 nan 0.000 0.486 231 V N 5.847 126.021 119.914 0.434 0.000 2.287 231 V HA -0.297 3.796 4.120 -0.046 0.000 0.248 231 V C 2.215 178.515 176.094 0.343 0.000 1.053 231 V CA 1.986 64.490 62.300 0.341 0.000 1.027 231 V CB -0.908 31.095 31.823 0.300 0.000 0.646 231 V HN 0.612 nan 8.190 nan 0.000 0.447 232 F N 1.172 121.328 119.950 0.343 0.000 2.171 232 F HA -0.145 4.355 4.527 -0.046 0.000 0.300 232 F C 2.544 178.449 175.800 0.175 0.000 1.090 232 F CA 1.595 59.741 58.000 0.242 0.000 1.293 232 F CB -0.288 38.846 39.000 0.224 0.000 1.013 232 F HN -0.048 nan 8.300 nan 0.000 0.486 233 R N 0.317 120.811 120.500 -0.010 0.000 2.237 233 R HA -0.017 4.295 4.340 -0.046 0.000 0.219 233 R C 1.507 177.702 176.300 -0.175 0.000 1.080 233 R CA 0.940 56.877 56.100 -0.271 0.000 0.995 233 R CB -0.525 29.579 30.300 -0.326 0.000 0.875 233 R HN 0.386 nan 8.270 nan 0.000 0.462 234 L N -0.078 121.128 121.223 -0.030 0.000 2.818 234 L HA 0.182 4.495 4.340 -0.046 0.000 0.243 234 L C 1.871 178.834 176.870 0.154 0.000 1.185 234 L CA -0.079 54.819 54.840 0.097 0.000 0.988 234 L CB 0.192 42.339 42.059 0.147 0.000 1.292 234 L HN -0.067 nan 8.230 nan 0.000 0.519 235 K N 0.471 120.845 120.400 -0.043 0.000 2.217 235 K HA -0.124 4.169 4.320 -0.046 0.000 0.202 235 K C 1.884 178.472 176.600 -0.020 0.000 1.051 235 K CA 0.880 57.151 56.287 -0.026 0.000 0.952 235 K CB 0.338 32.762 32.500 -0.128 0.000 0.736 235 K HN -0.048 nan 8.250 nan 0.000 0.453 236 K N -0.050 120.330 120.400 -0.034 0.000 2.097 236 K HA -0.153 4.140 4.320 -0.046 0.000 0.205 236 K C 1.401 178.029 176.600 0.046 0.000 1.050 236 K CA 1.176 57.458 56.287 -0.008 0.000 0.938 236 K CB -0.582 31.915 32.500 -0.005 0.000 0.718 236 K HN 0.379 nan 8.250 nan 0.000 0.442 237 W N 1.189 122.472 121.300 -0.027 0.000 2.381 237 W HA -0.065 4.567 4.660 -0.047 0.000 0.301 237 W C 1.503 177.983 176.519 -0.066 0.000 1.205 237 W CA 1.223 58.548 57.345 -0.034 0.000 1.285 237 W CB -0.226 29.249 29.460 0.024 0.000 1.133 237 W HN -0.056 nan 8.180 nan 0.000 0.521 238 I N 0.615 121.117 120.570 -0.113 0.000 2.151 238 I HA -0.358 3.785 4.170 -0.046 0.000 0.243 238 I C 2.455 178.268 176.117 -0.508 0.000 1.080 238 I CA 1.834 62.883 61.300 -0.419 0.000 1.339 238 I CB -0.783 37.167 38.000 -0.083 0.000 1.039 238 I HN 0.082 nan 8.210 nan 0.000 0.409 239 Q N 1.102 120.719 119.800 -0.305 0.000 2.123 239 Q HA -0.171 4.142 4.340 -0.046 0.000 0.199 239 Q C 2.128 177.944 176.000 -0.306 0.000 0.966 239 Q CA 1.451 57.090 55.803 -0.274 0.000 0.845 239 Q CB -0.213 28.436 28.738 -0.149 0.000 0.907 239 Q HN 0.274 nan 8.270 nan 0.000 0.439 240 K N -0.427 119.795 120.400 -0.297 0.000 2.032 240 K HA -0.128 4.164 4.320 -0.046 0.000 0.209 240 K C 1.757 178.138 176.600 -0.364 0.000 1.048 240 K CA 1.642 57.764 56.287 -0.274 0.000 0.927 240 K CB -0.173 32.206 32.500 -0.202 0.000 0.712 240 K HN 0.166 nan 8.250 nan 0.000 0.441 241 V N 1.715 121.279 119.914 -0.584 0.000 2.295 241 V HA -0.243 3.850 4.120 -0.046 0.000 0.246 241 V C 2.431 178.210 176.094 -0.524 0.000 1.049 241 V CA 1.763 63.725 62.300 -0.563 0.000 1.024 241 V CB -0.297 30.899 31.823 -1.044 0.000 0.648 241 V HN 0.300 nan 8.190 nan 0.000 0.447 242 I N 0.010 120.127 120.570 -0.756 0.000 2.315 242 I HA -0.188 3.954 4.170 -0.046 0.000 0.248 242 I C 2.158 178.089 176.117 -0.311 0.000 1.117 242 I CA 1.340 62.179 61.300 -0.767 0.000 1.404 242 I CB -0.417 37.007 38.000 -0.960 0.000 1.071 242 I HN 0.297 nan 8.210 nan 0.000 0.419 243 D N 0.264 120.498 120.400 -0.277 0.000 2.178 243 D HA -0.198 4.415 4.640 -0.046 0.000 0.202 243 D C 2.101 178.291 176.300 -0.184 0.000 0.974 243 D CA 1.033 54.925 54.000 -0.179 0.000 0.841 243 D CB -0.097 40.604 40.800 -0.166 0.000 0.953 243 D HN 0.376 nan 8.370 nan 0.000 0.478 244 Q N -1.257 118.376 119.800 -0.277 0.000 2.163 244 Q HA 0.006 4.318 4.340 -0.046 0.000 0.198 244 Q C 1.044 176.738 176.000 -0.510 0.000 0.954 244 Q CA 0.659 56.188 55.803 -0.457 0.000 0.851 244 Q CB 0.230 28.554 28.738 -0.690 0.000 0.928 244 Q HN 0.278 nan 8.270 nan 0.000 0.459 245 F N -0.828 119.095 119.950 -0.044 0.000 2.704 245 F HA 0.333 4.833 4.527 -0.045 0.000 0.304 245 F C 0.933 176.881 175.800 0.247 0.000 1.094 245 F CA 0.329 58.397 58.000 0.114 0.000 1.275 245 F CB 1.357 40.435 39.000 0.130 0.000 1.073 245 F HN 0.123 nan 8.300 nan 0.000 0.586 246 G N 0.000 109.002 108.800 0.337 0.000 5.446 246 G HA2 0.000 3.933 3.960 -0.046 0.000 0.244 246 G HA3 0.000 3.933 3.960 -0.046 0.000 0.244 246 G CA 0.000 45.314 45.100 0.356 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925