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 3hk6_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRKGKY GFYTHVFRLK RWIQKVIDQF 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 0.000 176.091 176.117 -0.044 0.000 1.063 16 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 16 I CB 0.000 37.925 38.000 -0.125 0.000 1.214 17 V N 4.780 124.682 119.914 -0.019 0.000 2.539 17 V HA 0.358 4.484 4.120 0.010 0.000 0.292 17 V C 0.846 176.958 176.094 0.029 0.000 1.045 17 V CA -0.615 61.690 62.300 0.008 0.000 0.945 17 V CB 1.238 33.074 31.823 0.021 0.000 0.993 17 V HN 0.867 nan 8.190 nan 0.000 0.464 18 E N 1.491 121.721 120.200 0.049 0.000 2.216 18 E HA -0.224 4.132 4.350 0.010 0.000 0.219 18 E C 0.832 177.485 176.600 0.088 0.000 1.317 18 E CA 0.636 57.093 56.400 0.096 0.000 0.716 18 E CB -0.812 28.956 29.700 0.114 0.000 1.135 18 E HN 0.981 nan 8.360 nan 0.000 0.359 19 G N -0.379 108.394 108.800 -0.046 0.000 2.557 19 G HA2 0.477 4.443 3.960 0.010 0.000 0.292 19 G HA3 0.477 4.443 3.960 0.010 0.000 0.292 19 G C -0.318 174.547 174.900 -0.059 0.000 1.237 19 G CA -0.288 44.624 45.100 -0.314 0.000 0.978 19 G HN 0.285 nan 8.290 nan 0.000 0.498 20 W N -1.487 119.823 121.300 0.018 0.000 2.967 20 W HA 0.594 5.251 4.660 -0.005 0.000 0.342 20 W C -0.860 175.660 176.519 0.003 0.000 1.162 20 W CA -1.381 55.971 57.345 0.012 0.000 1.085 20 W CB 0.656 30.126 29.460 0.016 0.000 1.460 20 W HN 0.271 nan 8.180 nan 0.000 0.584 21 D N 0.997 121.549 120.400 0.254 0.000 2.423 21 D HA 0.326 4.972 4.640 0.010 0.000 0.238 21 D C -0.056 176.383 176.300 0.230 0.000 1.142 21 D CA 0.397 54.495 54.000 0.164 0.000 0.884 21 D CB 1.093 41.986 40.800 0.154 0.000 1.199 21 D HN 0.593 nan 8.370 nan 0.000 0.438 22 A N 2.364 125.275 122.820 0.152 0.000 2.320 22 A HA 0.185 4.511 4.320 0.010 0.000 0.287 22 A C 0.316 177.988 177.584 0.147 0.000 1.181 22 A CA -0.538 51.575 52.037 0.127 0.000 0.831 22 A CB 0.163 19.177 19.000 0.022 0.000 1.102 22 A HN 0.476 nan 8.150 nan 0.000 0.513 23 E N 1.672 121.910 120.200 0.064 0.000 2.529 23 E HA 0.010 4.366 4.350 0.010 0.000 0.259 23 E C -0.274 176.242 176.600 -0.141 0.000 0.966 23 E CA 0.355 56.742 56.400 -0.022 0.000 0.937 23 E CB 0.299 29.988 29.700 -0.018 0.000 0.923 23 E HN 0.496 nan 8.360 nan 0.000 0.468 24 K N 1.294 121.520 120.400 -0.291 0.000 2.530 24 K HA -0.063 4.263 4.320 0.010 0.000 0.280 24 K C 1.103 177.637 176.600 -0.110 0.000 1.004 24 K CA 1.459 57.519 56.287 -0.378 0.000 1.071 24 K CB 0.156 32.440 32.500 -0.360 0.000 0.876 24 K HN 0.771 nan 8.250 nan 0.000 0.487 25 G N 3.124 111.895 108.800 -0.049 0.000 2.320 25 G HA2 -0.354 3.612 3.960 0.010 0.000 0.242 25 G HA3 -0.354 3.612 3.960 0.010 0.000 0.242 25 G C 0.984 175.727 174.900 -0.262 0.000 1.033 25 G CA 0.294 45.355 45.100 -0.064 0.000 0.620 25 G HN 0.672 nan 8.290 nan 0.000 0.517 26 I N 1.427 121.847 120.570 -0.251 0.000 2.479 26 I HA 0.134 4.310 4.170 0.010 0.000 0.258 26 I C 1.397 177.150 176.117 -0.606 0.000 1.165 26 I CA 1.968 63.071 61.300 -0.329 0.000 1.422 26 I CB -0.132 37.745 38.000 -0.204 0.000 1.087 26 I HN 0.784 nan 8.210 nan 0.000 0.441 27 A N -0.139 122.254 122.820 -0.711 0.000 2.876 27 A HA 0.478 4.804 4.320 0.010 0.000 0.309 27 A C -2.090 174.793 177.584 -1.168 0.000 1.168 27 A CA -0.883 50.380 52.037 -1.290 0.000 0.762 27 A CB 0.236 18.684 19.000 -0.920 0.000 1.262 27 A HN 0.009 nan 8.150 nan 0.000 0.435 28 P HA -0.116 nan 4.420 nan 0.000 0.219 28 P C 1.247 178.370 177.300 -0.296 0.000 1.150 28 P CA 1.231 64.044 63.100 -0.479 0.000 0.814 28 P CB -0.166 31.357 31.700 -0.294 0.000 0.787 29 W N 0.057 121.330 121.300 -0.045 0.000 2.359 29 W HA -0.101 4.564 4.660 0.009 0.000 0.275 29 W C 0.775 177.298 176.519 0.007 0.000 1.217 29 W CA -0.195 57.134 57.345 -0.026 0.000 1.196 29 W CB -2.104 27.341 29.460 -0.026 0.000 1.129 29 W HN -0.037 nan 8.180 nan 0.000 0.566 30 Q N 1.872 121.636 119.800 -0.060 0.000 2.274 30 Q HA 0.257 4.603 4.340 0.010 0.000 0.280 30 Q C -0.866 175.215 176.000 0.135 0.000 1.047 30 Q CA 0.237 56.040 55.803 -0.000 0.000 0.907 30 Q CB 0.806 29.413 28.738 -0.217 0.000 1.171 30 Q HN 0.104 nan 8.270 nan 0.000 0.381 31 V N 6.161 126.195 119.914 0.200 0.000 2.495 31 V HA 0.367 4.493 4.120 0.010 0.000 0.298 31 V C -0.175 176.150 176.094 0.384 0.000 1.031 31 V CA -0.820 61.640 62.300 0.267 0.000 0.871 31 V CB 1.726 33.670 31.823 0.203 0.000 0.988 31 V HN 0.950 nan 8.190 nan 0.000 0.432 32 M N 5.127 124.975 119.600 0.412 0.000 2.180 32 M HA 0.519 5.005 4.480 0.010 0.000 0.358 32 M C -1.107 175.325 176.300 0.221 0.000 1.233 32 M CA -0.383 55.118 55.300 0.337 0.000 1.114 32 M CB 0.917 33.506 32.600 -0.019 0.000 1.594 32 M HN 0.640 nan 8.290 nan 0.000 0.467 33 L N 6.139 127.502 121.223 0.233 0.000 2.264 33 L HA 0.461 4.807 4.340 0.010 0.000 0.287 33 L C -1.633 175.378 176.870 0.234 0.000 1.039 33 L CA -0.151 54.804 54.840 0.190 0.000 0.829 33 L CB 0.531 42.670 42.059 0.134 0.000 1.211 33 L HN 0.704 nan 8.230 nan 0.000 0.427 34 F N 4.481 124.434 119.950 0.004 0.000 2.422 34 F HA 0.502 5.034 4.527 0.009 0.000 0.333 34 F C 0.720 176.510 175.800 -0.018 0.000 1.095 34 F CA -0.561 57.427 58.000 -0.019 0.000 1.038 34 F CB 1.252 40.230 39.000 -0.035 0.000 1.156 34 F HN 0.480 nan 8.300 nan 0.000 0.483 35 R N 1.188 121.481 120.500 -0.345 0.000 2.527 35 R HA 0.239 4.585 4.340 0.010 0.000 0.236 35 R C -0.245 175.934 176.300 -0.201 0.000 1.257 35 R CA -0.533 55.428 56.100 -0.232 0.000 1.088 35 R CB 0.984 31.124 30.300 -0.266 0.000 1.396 35 R HN 0.600 nan 8.270 nan 0.000 0.571 36 S N 1.932 117.597 115.700 -0.058 0.000 2.589 36 S HA 0.088 4.564 4.470 0.010 0.000 0.306 36 S C -1.595 172.963 174.600 -0.070 0.000 1.221 36 S CA -1.461 56.706 58.200 -0.056 0.000 1.159 36 S CB 0.038 63.216 63.200 -0.036 0.000 0.990 36 S HN 0.378 nan 8.310 nan 0.000 0.514 37 P HA 0.150 nan 4.420 nan 0.000 0.306 37 P C -0.999 176.201 177.300 -0.166 0.000 1.301 37 P CA -0.262 62.780 63.100 -0.096 0.000 0.744 37 P CB 0.333 31.979 31.700 -0.091 0.000 1.400 38 Q N 0.222 119.906 119.800 -0.193 0.000 2.381 38 Q HA 0.337 4.683 4.340 0.010 0.000 0.263 38 Q C -0.414 175.280 176.000 -0.509 0.000 1.030 38 Q CA -0.326 55.247 55.803 -0.384 0.000 0.772 38 Q CB 1.495 30.188 28.738 -0.076 0.000 1.232 38 Q HN 0.462 nan 8.270 nan 0.000 0.476 39 E N 1.687 121.440 120.200 -0.745 0.000 2.383 39 E HA 0.483 4.839 4.350 0.010 0.000 0.275 39 E C -0.869 175.350 176.600 -0.635 0.000 0.918 39 E CA -1.104 54.992 56.400 -0.507 0.000 0.764 39 E CB 1.901 31.441 29.700 -0.268 0.000 1.252 39 E HN 0.417 nan 8.360 nan 0.000 0.449 40 L N 2.000 123.064 121.223 -0.265 0.000 2.483 40 L HA 0.131 4.477 4.340 0.010 0.000 0.276 40 L C -0.392 176.437 176.870 -0.069 0.000 1.213 40 L CA -0.020 54.790 54.840 -0.050 0.000 0.843 40 L CB 0.449 42.553 42.059 0.075 0.000 1.107 40 L HN 0.815 nan 8.230 nan 0.000 0.487 41 L N 3.195 124.421 121.223 0.005 0.000 2.694 41 L HA 0.318 4.664 4.340 0.010 0.000 0.228 41 L C -0.296 176.601 176.870 0.044 0.000 1.048 41 L CA 0.086 54.925 54.840 -0.002 0.000 0.887 41 L CB 0.803 42.850 42.059 -0.020 0.000 1.265 41 L HN 0.778 nan 8.230 nan 0.000 0.492 42 c N -1.638 117.019 118.600 0.095 0.000 3.068 42 c HA 0.440 5.016 4.570 0.010 0.000 0.344 42 c C 0.417 174.601 174.090 0.156 0.000 1.223 42 c CA -1.310 55.075 56.329 0.092 0.000 1.153 42 c CB 0.461 42.986 42.510 0.026 0.000 1.396 42 c HN 0.448 nan 8.230 nan 0.000 0.485 43 G N 0.520 109.400 108.800 0.133 0.000 2.667 43 G HA2 0.668 4.634 3.960 0.010 0.000 0.250 43 G HA3 0.668 4.634 3.960 0.010 0.000 0.250 43 G C -0.397 174.578 174.900 0.125 0.000 1.212 43 G CA 0.513 45.698 45.100 0.142 0.000 0.874 43 G HN 2.007 nan 8.290 nan 0.000 0.561 44 A N 0.079 122.987 122.820 0.147 0.000 2.534 44 A HA 0.590 4.916 4.320 0.010 0.000 0.300 44 A C -0.075 177.616 177.584 0.179 0.000 1.054 44 A CA -0.215 51.913 52.037 0.151 0.000 0.858 44 A CB 0.397 19.487 19.000 0.151 0.000 1.333 44 A HN 1.551 nan 8.150 nan 0.000 0.391 45 S N 1.084 116.896 115.700 0.188 0.000 2.601 45 S HA 0.653 5.129 4.470 0.010 0.000 0.271 45 S C -0.171 174.558 174.600 0.215 0.000 1.305 45 S CA -0.520 57.813 58.200 0.221 0.000 1.022 45 S CB 1.410 64.730 63.200 0.199 0.000 0.940 45 S HN 1.596 nan 8.310 nan 0.000 0.525 46 L N 2.577 123.940 121.223 0.233 0.000 2.298 46 L HA 0.493 4.839 4.340 0.010 0.000 0.284 46 L C 0.465 177.432 176.870 0.161 0.000 1.013 46 L CA -0.526 54.435 54.840 0.202 0.000 0.824 46 L CB 0.816 42.987 42.059 0.186 0.000 1.221 46 L HN 0.855 nan 8.230 nan 0.000 0.418 47 I N 1.297 121.969 120.570 0.172 0.000 3.645 47 I HA 0.339 4.515 4.170 0.010 0.000 0.300 47 I C 0.185 176.382 176.117 0.133 0.000 1.260 47 I CA 0.423 61.800 61.300 0.129 0.000 1.365 47 I CB -0.060 38.032 38.000 0.153 0.000 1.077 47 I HN 0.643 nan 8.210 nan 0.000 0.439 48 S N 1.061 116.881 115.700 0.200 0.000 2.622 48 S HA 0.071 4.547 4.470 0.010 0.000 0.275 48 S C -0.329 174.462 174.600 0.319 0.000 1.112 48 S CA -0.275 58.084 58.200 0.265 0.000 0.837 48 S CB 0.855 64.218 63.200 0.271 0.000 1.082 48 S HN 0.325 nan 8.310 nan 0.000 0.456 49 D N -0.175 120.464 120.400 0.397 0.000 2.413 49 D HA 0.053 4.699 4.640 0.010 0.000 0.262 49 D C 0.687 177.053 176.300 0.110 0.000 1.254 49 D CA 0.315 54.486 54.000 0.284 0.000 0.942 49 D CB -0.218 40.555 40.800 -0.045 0.000 0.937 49 D HN 0.601 nan 8.370 nan 0.000 0.508 50 R N -2.049 118.507 120.500 0.094 0.000 2.424 50 R HA 0.199 4.545 4.340 0.010 0.000 0.175 50 R C -1.072 175.066 176.300 -0.271 0.000 0.929 50 R CA -0.186 55.851 56.100 -0.105 0.000 1.790 50 R CB 0.139 30.339 30.300 -0.167 0.000 1.653 50 R HN 0.087 nan 8.270 nan 0.000 0.487 51 W N 0.364 121.736 121.300 0.119 0.000 2.573 51 W HA 0.696 5.362 4.660 0.009 0.000 0.326 51 W C -0.642 175.953 176.519 0.128 0.000 1.049 51 W CA -0.710 56.708 57.345 0.121 0.000 1.220 51 W CB 2.010 31.534 29.460 0.107 0.000 1.373 51 W HN -0.310 nan 8.180 nan 0.000 0.507 52 V N 3.833 124.010 119.914 0.438 0.000 3.078 52 V HA 0.504 4.630 4.120 0.010 0.000 0.311 52 V C -1.379 174.901 176.094 0.310 0.000 1.138 52 V CA -1.044 61.438 62.300 0.303 0.000 1.007 52 V CB 2.364 34.315 31.823 0.212 0.000 1.045 52 V HN 0.205 nan 8.190 nan 0.000 0.432 53 L N 2.174 123.543 121.223 0.243 0.000 2.365 53 L HA 0.889 5.235 4.340 0.010 0.000 0.273 53 L C -0.190 176.782 176.870 0.169 0.000 1.000 53 L CA 0.457 55.430 54.840 0.222 0.000 0.819 53 L CB 1.911 44.095 42.059 0.208 0.000 1.284 53 L HN 0.840 nan 8.230 nan 0.000 0.418 54 T N 1.897 116.534 114.554 0.137 0.000 2.821 54 T HA 0.753 5.109 4.350 0.010 0.000 0.306 54 T C -1.088 173.601 174.700 -0.017 0.000 1.313 54 T CA -0.179 61.960 62.100 0.064 0.000 1.012 54 T CB 1.449 70.353 68.868 0.060 0.000 1.298 54 T HN 0.777 nan 8.240 nan 0.000 0.502 55 A N 1.333 124.085 122.820 -0.114 0.000 2.546 55 A HA 0.546 4.872 4.320 0.010 0.000 0.243 55 A C 1.616 179.043 177.584 -0.262 0.000 1.063 55 A CA 0.554 52.435 52.037 -0.259 0.000 0.757 55 A CB -0.300 18.380 19.000 -0.534 0.000 0.991 55 A HN 1.175 nan 8.150 nan 0.000 0.503 56 A N 1.755 124.374 122.820 -0.335 0.000 1.933 56 A HA -0.167 4.159 4.320 0.010 0.000 0.218 56 A C 1.879 179.334 177.584 -0.215 0.000 1.175 56 A CA 1.824 53.638 52.037 -0.372 0.000 0.628 56 A CB -0.969 17.474 19.000 -0.929 0.000 0.814 56 A HN 1.132 nan 8.150 nan 0.000 0.444 57 H N -1.885 117.070 119.070 -0.191 0.000 2.423 57 H HA -0.113 4.448 4.556 0.009 0.000 0.297 57 H C 1.964 177.313 175.328 0.035 0.000 1.075 57 H CA 1.427 57.511 56.048 0.060 0.000 1.342 57 H CB -0.780 29.050 29.762 0.113 0.000 1.395 57 H HN 0.377 nan 8.280 nan 0.000 0.530 58 c N 1.472 119.851 118.600 -0.368 0.000 2.397 58 c HA -0.065 4.511 4.570 0.010 0.000 0.286 58 c C 1.286 175.364 174.090 -0.020 0.000 1.308 58 c CA 0.195 56.433 56.329 -0.153 0.000 1.805 58 c CB -1.034 41.356 42.510 -0.199 0.000 1.952 58 c HN 0.410 nan 8.230 nan 0.000 0.518 59 I N -0.110 120.462 120.570 0.004 0.000 2.947 59 I HA 0.352 4.529 4.170 0.010 0.000 0.314 59 I C 0.710 176.858 176.117 0.051 0.000 1.028 59 I CA -0.001 61.318 61.300 0.032 0.000 1.077 59 I CB 0.942 38.967 38.000 0.042 0.000 1.274 59 I HN 0.124 nan 8.210 nan 0.000 0.485 60 T N -0.379 114.162 114.554 -0.021 0.000 2.948 60 T HA 0.260 4.616 4.350 0.010 0.000 0.285 60 T C 1.126 175.807 174.700 -0.032 0.000 1.019 60 T CA -0.497 61.586 62.100 -0.028 0.000 1.013 60 T CB 1.447 70.297 68.868 -0.030 0.000 1.117 60 T HN 0.658 nan 8.240 nan 0.000 0.533 61 E N 1.642 121.813 120.200 -0.048 0.000 2.147 61 E HA -0.304 4.052 4.350 0.010 0.000 0.199 61 E C 1.416 177.996 176.600 -0.033 0.000 1.005 61 E CA 1.867 58.237 56.400 -0.050 0.000 0.810 61 E CB -0.863 28.789 29.700 -0.079 0.000 0.736 61 E HN 0.815 nan 8.360 nan 0.000 0.460 62 N N 0.609 119.291 118.700 -0.030 0.000 2.459 62 N HA -0.078 4.668 4.740 0.010 0.000 0.181 62 N C 0.586 176.086 175.510 -0.016 0.000 1.046 62 N CA 0.699 53.735 53.050 -0.022 0.000 0.904 62 N CB 0.116 38.589 38.487 -0.023 0.000 0.964 62 N HN 0.155 nan 8.380 nan 0.000 0.444 63 D N 0.130 120.520 120.400 -0.016 0.000 2.354 63 D HA 0.119 4.765 4.640 0.010 0.000 0.209 63 D C -0.003 176.294 176.300 -0.005 0.000 1.015 63 D CA 0.548 54.538 54.000 -0.016 0.000 0.867 63 D CB 0.561 41.346 40.800 -0.024 0.000 0.933 63 D HN 0.174 nan 8.370 nan 0.000 0.520 64 L N 0.085 121.312 121.223 0.008 0.000 2.354 64 L HA 0.502 4.848 4.340 0.010 0.000 0.264 64 L C -0.355 176.547 176.870 0.054 0.000 1.008 64 L CA -0.781 54.080 54.840 0.034 0.000 0.819 64 L CB 2.444 44.522 42.059 0.032 0.000 1.339 64 L HN -0.303 nan 8.230 nan 0.000 0.420 65 L N 1.401 122.686 121.223 0.103 0.000 2.235 65 L HA 0.886 5.233 4.340 0.010 0.000 0.260 65 L C -0.881 176.057 176.870 0.114 0.000 1.025 65 L CA -1.166 53.731 54.840 0.095 0.000 0.836 65 L CB 2.378 44.498 42.059 0.101 0.000 1.395 65 L HN 0.423 nan 8.230 nan 0.000 0.443 66 V N -1.269 118.692 119.914 0.078 0.000 2.888 66 V HA 0.637 4.763 4.120 0.010 0.000 0.309 66 V C -1.065 175.060 176.094 0.052 0.000 1.114 66 V CA -0.875 61.477 62.300 0.087 0.000 0.940 66 V CB 1.943 33.821 31.823 0.091 0.000 1.021 66 V HN 0.707 nan 8.190 nan 0.000 0.426 67 R N 3.403 123.936 120.500 0.053 0.000 2.451 67 R HA 0.759 5.106 4.340 0.010 0.000 0.307 67 R C -1.388 174.957 176.300 0.075 0.000 0.965 67 R CA -0.550 55.552 56.100 0.003 0.000 0.865 67 R CB 2.359 32.574 30.300 -0.142 0.000 1.174 67 R HN 0.759 nan 8.270 nan 0.000 0.455 68 I N 1.063 121.679 120.570 0.076 0.000 2.412 68 I HA 0.329 4.505 4.170 0.010 0.000 0.296 68 I C 0.972 177.152 176.117 0.106 0.000 0.987 68 I CA -0.279 61.091 61.300 0.116 0.000 1.180 68 I CB 2.021 40.094 38.000 0.121 0.000 1.340 68 I HN 0.876 nan 8.210 nan 0.000 0.455 69 G N 4.263 113.141 108.800 0.130 0.000 2.350 69 G HA2 -0.257 3.709 3.960 0.010 0.000 0.298 69 G HA3 -0.257 3.709 3.960 0.010 0.000 0.298 69 G C -0.085 174.860 174.900 0.074 0.000 1.037 69 G CA -0.011 45.159 45.100 0.116 0.000 1.074 69 G HN 0.617 nan 8.290 nan 0.000 0.511 70 K N -1.337 119.155 120.400 0.153 0.000 2.095 70 K HA 0.606 4.932 4.320 0.010 0.000 0.252 70 K C 0.720 177.523 176.600 0.338 0.000 0.977 70 K CA -0.788 55.570 56.287 0.118 0.000 0.900 70 K CB 1.376 33.845 32.500 -0.052 0.000 1.060 70 K HN 0.380 nan 8.250 nan 0.000 0.449 71 H N -0.054 119.072 119.070 0.094 0.000 2.534 71 H HA 0.109 4.671 4.556 0.010 0.000 0.201 71 H C -0.112 175.332 175.328 0.193 0.000 1.042 71 H CA 0.365 56.508 56.048 0.158 0.000 1.315 71 H CB -0.147 29.603 29.762 -0.020 0.000 1.268 71 H HN 0.463 nan 8.280 nan 0.000 0.474 72 S N 2.081 117.729 115.700 -0.088 0.000 2.887 72 S HA -0.091 4.385 4.470 0.010 0.000 0.337 72 S C 1.564 176.032 174.600 -0.220 0.000 1.209 72 S CA 0.338 58.444 58.200 -0.157 0.000 1.186 72 S CB -0.249 62.879 63.200 -0.121 0.000 0.925 72 S HN 0.576 nan 8.310 nan 0.000 0.522 73 R N 3.120 123.464 120.500 -0.260 0.000 2.228 73 R HA -0.180 4.166 4.340 0.010 0.000 0.259 73 R C 1.244 177.323 176.300 -0.367 0.000 1.183 73 R CA 2.324 58.107 56.100 -0.528 0.000 1.002 73 R CB -0.422 29.704 30.300 -0.291 0.000 0.879 73 R HN 0.887 nan 8.270 nan 0.000 0.467 74 T N -4.162 110.265 114.554 -0.211 0.000 3.098 74 T HA 0.120 4.476 4.350 0.010 0.000 0.256 74 T C 0.570 175.215 174.700 -0.092 0.000 0.921 74 T CA -0.577 61.438 62.100 -0.140 0.000 0.916 74 T CB -0.248 68.584 68.868 -0.060 0.000 1.246 74 T HN 0.117 nan 8.240 nan 0.000 0.511 75 R N 1.963 122.413 120.500 -0.082 0.000 2.955 75 R HA -0.020 4.326 4.340 0.010 0.000 0.334 75 R C 0.423 176.681 176.300 -0.070 0.000 0.778 75 R CA -0.026 56.038 56.100 -0.060 0.000 1.110 75 R CB -0.460 29.797 30.300 -0.073 0.000 0.889 75 R HN 0.581 nan 8.270 nan 0.000 0.396 76 Y N 5.034 125.262 120.300 -0.121 0.000 2.954 76 Y HA 0.023 4.578 4.550 0.010 0.000 0.518 76 Y C 0.161 175.996 175.900 -0.109 0.000 1.438 76 Y CA 0.470 58.487 58.100 -0.138 0.000 2.214 76 Y CB 0.493 38.879 38.460 -0.123 0.000 1.794 76 Y HN 0.551 nan 8.280 nan 0.000 0.678 77 R N 0.207 120.360 120.500 -0.578 0.000 2.707 77 R HA 0.181 4.527 4.340 0.010 0.000 0.272 77 R C -1.078 175.078 176.300 -0.241 0.000 1.011 77 R CA -0.527 55.310 56.100 -0.438 0.000 0.893 77 R CB 1.454 31.649 30.300 -0.174 0.000 1.233 77 R HN 0.829 nan 8.270 nan 0.000 0.464 78 N N 0.090 118.704 118.700 -0.145 0.000 2.747 78 N HA -0.169 4.577 4.740 0.010 0.000 0.249 78 N C -0.171 175.307 175.510 -0.053 0.000 1.107 78 N CA 1.222 54.235 53.050 -0.061 0.000 0.707 78 N CB -0.619 37.847 38.487 -0.035 0.000 1.054 78 N HN 0.375 nan 8.380 nan 0.000 0.555 79 V N -1.266 118.587 119.914 -0.101 0.000 4.655 79 V HA 0.022 4.148 4.120 0.010 0.000 0.145 79 V C 0.573 176.633 176.094 -0.057 0.000 1.292 79 V CA 0.555 62.803 62.300 -0.087 0.000 1.119 79 V CB 0.162 31.829 31.823 -0.259 0.000 1.286 79 V HN 0.360 nan 8.190 nan 0.000 0.626 80 E N 2.711 122.826 120.200 -0.142 0.000 2.338 80 E HA 0.308 4.665 4.350 0.010 0.000 0.272 80 E C -0.938 175.657 176.600 -0.008 0.000 1.029 80 E CA -0.321 56.034 56.400 -0.075 0.000 0.872 80 E CB 0.925 30.546 29.700 -0.132 0.000 1.015 80 E HN 0.141 nan 8.360 nan 0.000 0.417 81 K N 3.660 124.088 120.400 0.046 0.000 2.259 81 K HA 0.425 4.751 4.320 0.010 0.000 0.252 81 K C -0.430 176.209 176.600 0.066 0.000 0.936 81 K CA -0.934 55.395 56.287 0.070 0.000 0.810 81 K CB 1.617 34.162 32.500 0.074 0.000 1.143 81 K HN 0.573 nan 8.250 nan 0.000 0.427 82 I N 1.829 122.437 120.570 0.063 0.000 2.307 82 I HA 0.145 4.321 4.170 0.010 0.000 0.287 82 I C 0.436 176.568 176.117 0.024 0.000 1.054 82 I CA -0.311 61.009 61.300 0.033 0.000 1.218 82 I CB 0.888 38.894 38.000 0.010 0.000 1.398 82 I HN 0.332 nan 8.210 nan 0.000 0.475 83 S N 6.663 122.381 115.700 0.029 0.000 2.586 83 S HA 0.569 5.045 4.470 0.010 0.000 0.274 83 S C 0.090 174.696 174.600 0.010 0.000 1.281 83 S CA -0.538 57.674 58.200 0.020 0.000 1.035 83 S CB 1.000 64.216 63.200 0.026 0.000 0.962 83 S HN 0.458 nan 8.310 nan 0.000 0.512 84 M N 3.584 123.181 119.600 -0.004 0.000 2.314 84 M HA 0.380 4.866 4.480 0.010 0.000 0.342 84 M C -0.719 175.565 176.300 -0.026 0.000 1.171 84 M CA -0.461 54.833 55.300 -0.011 0.000 1.098 84 M CB 0.906 33.496 32.600 -0.017 0.000 1.559 84 M HN 0.400 nan 8.290 nan 0.000 0.459 85 L N 1.982 123.189 121.223 -0.027 0.000 2.276 85 L HA 0.193 4.539 4.340 0.010 0.000 0.286 85 L C 1.175 178.004 176.870 -0.069 0.000 1.061 85 L CA 0.069 54.881 54.840 -0.047 0.000 0.807 85 L CB 1.142 43.182 42.059 -0.031 0.000 1.177 85 L HN 0.857 nan 8.230 nan 0.000 0.429 86 E N 3.014 123.153 120.200 -0.101 0.000 2.140 86 E HA 0.026 4.382 4.350 0.010 0.000 0.191 86 E C 0.072 176.595 176.600 -0.128 0.000 0.973 86 E CA 0.664 57.003 56.400 -0.102 0.000 0.829 86 E CB 0.731 30.367 29.700 -0.106 0.000 0.781 86 E HN 0.507 nan 8.360 nan 0.000 0.466 87 K N -0.255 120.042 120.400 -0.172 0.000 2.610 87 K HA 0.362 4.688 4.320 0.010 0.000 0.278 87 K C -1.825 174.586 176.600 -0.316 0.000 0.964 87 K CA -0.494 55.617 56.287 -0.294 0.000 0.859 87 K CB 1.469 33.715 32.500 -0.423 0.000 1.434 87 K HN -0.080 nan 8.250 nan 0.000 0.410 88 I N 3.431 123.775 120.570 -0.377 0.000 2.362 88 I HA 0.330 4.506 4.170 0.010 0.000 0.289 88 I C -1.146 174.786 176.117 -0.308 0.000 0.994 88 I CA -0.617 60.570 61.300 -0.188 0.000 1.158 88 I CB 0.981 38.940 38.000 -0.067 0.000 1.315 88 I HN 0.453 nan 8.210 nan 0.000 0.451 89 Y N 5.356 125.804 120.300 0.247 0.000 2.331 89 Y HA 0.537 5.093 4.550 0.010 0.000 0.338 89 Y C -0.131 176.001 175.900 0.386 0.000 0.976 89 Y CA -0.992 57.274 58.100 0.277 0.000 1.137 89 Y CB 1.631 40.242 38.460 0.252 0.000 1.172 89 Y HN 0.178 nan 8.280 nan 0.000 0.478 90 V N 3.766 123.962 119.914 0.470 0.000 2.384 90 V HA 0.114 4.240 4.120 0.010 0.000 0.287 90 V C 0.178 176.493 176.094 0.368 0.000 1.020 90 V CA -1.028 61.489 62.300 0.360 0.000 0.850 90 V CB 0.836 32.836 31.823 0.296 0.000 0.987 90 V HN 0.726 nan 8.190 nan 0.000 0.436 91 H N 7.982 127.024 119.070 -0.047 0.000 3.140 91 H HA 0.002 4.564 4.556 0.010 0.000 0.316 91 H C -1.927 173.421 175.328 0.034 0.000 0.986 91 H CA -0.558 55.259 56.048 -0.385 0.000 1.397 91 H CB 1.667 30.874 29.762 -0.925 0.000 1.377 91 H HN 0.386 nan 8.280 nan 0.000 0.585 92 P HA 0.112 nan 4.420 nan 0.000 0.251 92 P C 1.214 178.626 177.300 0.187 0.000 1.223 92 P CA 0.463 63.662 63.100 0.164 0.000 0.796 92 P CB 0.252 32.031 31.700 0.133 0.000 1.068 93 R N -1.364 119.336 120.500 0.333 0.000 2.297 93 R HA 0.063 4.409 4.340 0.010 0.000 0.197 93 R C 0.288 176.703 176.300 0.192 0.000 0.943 93 R CA -0.271 55.979 56.100 0.250 0.000 1.038 93 R CB -0.268 30.205 30.300 0.288 0.000 0.957 93 R HN 0.113 nan 8.270 nan 0.000 0.484 94 Y N 1.791 122.167 120.300 0.127 0.000 2.605 94 Y HA 0.035 4.591 4.550 0.010 0.000 0.336 94 Y C -0.820 175.123 175.900 0.073 0.000 1.111 94 Y CA -0.678 57.449 58.100 0.045 0.000 1.422 94 Y CB 0.002 38.490 38.460 0.045 0.000 1.193 94 Y HN -0.073 nan 8.280 nan 0.000 0.526 95 N N 7.719 126.197 118.700 -0.369 0.000 2.491 95 N HA 0.147 4.893 4.740 0.010 0.000 0.274 95 N C -0.745 174.410 175.510 -0.590 0.000 1.023 95 N CA -0.983 51.782 53.050 -0.476 0.000 0.902 95 N CB 0.365 38.666 38.487 -0.311 0.000 1.267 95 N HN 0.679 nan 8.380 nan 0.000 0.503 96 W N 4.408 125.359 121.300 -0.582 0.000 2.264 96 W HA 0.232 4.897 4.660 0.009 0.000 0.445 96 W C 0.281 176.700 176.519 -0.166 0.000 0.720 96 W CA -0.488 56.622 57.345 -0.392 0.000 2.352 96 W CB -0.797 28.492 29.460 -0.284 0.000 0.851 96 W HN 0.527 nan 8.180 nan 0.000 0.582 97 E N 2.003 122.046 120.200 -0.262 0.000 2.914 97 E HA -0.367 3.989 4.350 0.010 0.000 0.218 97 E C 0.597 177.160 176.600 -0.061 0.000 0.897 97 E CA 2.700 59.018 56.400 -0.137 0.000 1.465 97 E CB -0.827 28.801 29.700 -0.121 0.000 1.468 97 E HN 0.632 nan 8.360 nan 0.000 0.462 98 N N -2.002 116.682 118.700 -0.028 0.000 3.439 98 N HA 0.168 4.914 4.740 0.010 0.000 0.313 98 N C 0.210 175.780 175.510 0.100 0.000 1.598 98 N CA -0.616 52.452 53.050 0.030 0.000 0.830 98 N CB -0.090 38.400 38.487 0.005 0.000 1.849 98 N HN 0.108 nan 8.380 nan 0.000 0.598 99 L N -0.543 120.745 121.223 0.108 0.000 2.627 99 L HA 0.169 4.515 4.340 0.010 0.000 0.233 99 L C -0.121 176.823 176.870 0.122 0.000 1.144 99 L CA 0.163 55.100 54.840 0.162 0.000 0.892 99 L CB -0.698 41.448 42.059 0.145 0.000 1.039 99 L HN 0.588 nan 8.230 nan 0.000 0.442 100 D N 1.172 121.617 120.400 0.075 0.000 2.493 100 D HA -0.070 4.576 4.640 0.010 0.000 0.240 100 D C 0.557 176.866 176.300 0.016 0.000 1.142 100 D CA 0.460 54.469 54.000 0.014 0.000 0.872 100 D CB 0.442 41.233 40.800 -0.015 0.000 1.173 100 D HN 0.055 nan 8.370 nan 0.000 0.467 101 R N 1.493 121.926 120.500 -0.111 0.000 3.525 101 R HA -0.228 4.118 4.340 0.010 0.000 0.276 101 R C -0.679 175.465 176.300 -0.260 0.000 1.116 101 R CA 0.652 56.583 56.100 -0.283 0.000 0.745 101 R CB -1.572 28.405 30.300 -0.538 0.000 1.185 101 R HN 0.449 nan 8.270 nan 0.000 0.454 102 D N 1.156 121.441 120.400 -0.192 0.000 2.489 102 D HA 0.284 4.930 4.640 0.010 0.000 0.237 102 D C -0.281 175.842 176.300 -0.296 0.000 1.212 102 D CA 0.319 54.120 54.000 -0.332 0.000 1.058 102 D CB 0.153 40.896 40.800 -0.094 0.000 1.098 102 D HN 0.334 nan 8.370 nan 0.000 0.509 103 I N 1.324 121.672 120.570 -0.370 0.000 2.722 103 I HA 0.676 4.852 4.170 0.010 0.000 0.295 103 I C -1.718 174.312 176.117 -0.144 0.000 1.161 103 I CA -0.674 60.494 61.300 -0.221 0.000 1.032 103 I CB 1.796 39.645 38.000 -0.252 0.000 1.244 103 I HN 0.285 nan 8.210 nan 0.000 0.421 104 A N 7.419 130.266 122.820 0.045 0.000 2.459 104 A HA 0.720 5.046 4.320 0.010 0.000 0.296 104 A C -2.002 175.777 177.584 0.326 0.000 1.039 104 A CA -0.422 51.726 52.037 0.185 0.000 0.698 104 A CB 1.394 20.447 19.000 0.088 0.000 1.261 104 A HN 0.637 nan 8.150 nan 0.000 0.405 105 L N 2.606 124.120 121.223 0.485 0.000 2.329 105 L HA 0.654 5.000 4.340 0.010 0.000 0.279 105 L C -0.996 176.210 176.870 0.560 0.000 1.014 105 L CA -0.621 54.522 54.840 0.506 0.000 0.814 105 L CB 1.598 43.895 42.059 0.396 0.000 1.257 105 L HN 0.664 nan 8.230 nan 0.000 0.424 106 L N 4.014 125.557 121.223 0.533 0.000 2.381 106 L HA 0.534 4.880 4.340 0.010 0.000 0.274 106 L C -0.455 176.522 176.870 0.178 0.000 0.988 106 L CA -0.712 54.321 54.840 0.321 0.000 0.824 106 L CB 1.847 44.009 42.059 0.171 0.000 1.263 106 L HN 0.502 nan 8.230 nan 0.000 0.410 107 K N 4.419 124.700 120.400 -0.199 0.000 2.234 107 K HA 0.550 4.876 4.320 0.010 0.000 0.277 107 K C -0.644 175.720 176.600 -0.394 0.000 1.038 107 K CA -0.609 55.172 56.287 -0.843 0.000 0.888 107 K CB 1.033 32.902 32.500 -1.052 0.000 1.091 107 K HN 0.568 nan 8.250 nan 0.000 0.467 108 L N 4.240 125.263 121.223 -0.333 0.000 2.452 108 L HA 0.133 4.479 4.340 0.010 0.000 0.267 108 L C 1.413 178.178 176.870 -0.175 0.000 1.188 108 L CA -0.271 54.464 54.840 -0.176 0.000 0.821 108 L CB 0.369 42.368 42.059 -0.100 0.000 1.102 108 L HN 0.664 nan 8.230 nan 0.000 0.470 109 K N 0.480 120.816 120.400 -0.107 0.000 2.148 109 K HA 0.003 4.329 4.320 0.010 0.000 0.204 109 K C 0.241 176.799 176.600 -0.070 0.000 1.050 109 K CA 1.305 57.543 56.287 -0.082 0.000 0.942 109 K CB 0.075 32.543 32.500 -0.054 0.000 0.724 109 K HN 0.397 nan 8.250 nan 0.000 0.446 110 K N 1.122 121.486 120.400 -0.060 0.000 2.507 110 K HA 0.231 4.557 4.320 0.010 0.000 0.252 110 K C -2.778 173.797 176.600 -0.041 0.000 0.943 110 K CA -2.309 53.952 56.287 -0.044 0.000 0.808 110 K CB 2.116 34.600 32.500 -0.027 0.000 1.142 110 K HN -0.178 nan 8.250 nan 0.000 0.426 111 P HA -0.086 nan 4.420 nan 0.000 0.258 111 P C 0.039 177.314 177.300 -0.041 0.000 1.187 111 P CA -0.105 62.964 63.100 -0.052 0.000 0.767 111 P CB 0.508 32.163 31.700 -0.076 0.000 0.770 112 V N 7.001 126.925 119.914 0.017 0.000 2.529 112 V HA 0.097 4.223 4.120 0.010 0.000 0.292 112 V C -1.954 174.146 176.094 0.009 0.000 1.028 112 V CA -1.576 60.766 62.300 0.070 0.000 1.074 112 V CB 0.008 31.935 31.823 0.173 0.000 0.958 112 V HN 0.450 nan 8.190 nan 0.000 0.481 113 P HA 0.209 nan 4.420 nan 0.000 0.271 113 P C -0.886 176.507 177.300 0.155 0.000 1.216 113 P CA 0.074 63.150 63.100 -0.041 0.000 0.771 113 P CB 0.183 31.891 31.700 0.014 0.000 0.864 114 F N 1.153 121.134 119.950 0.052 0.000 2.375 114 F HA 0.469 5.002 4.527 0.011 0.000 0.333 114 F C 1.426 177.263 175.800 0.062 0.000 1.104 114 F CA -0.576 57.469 58.000 0.076 0.000 1.149 114 F CB 0.361 39.425 39.000 0.107 0.000 1.190 114 F HN 0.307 nan 8.300 nan 0.000 0.533 115 S N -0.336 115.522 115.700 0.262 0.000 2.840 115 S HA 0.358 4.834 4.470 0.010 0.000 0.307 115 S C 0.065 174.623 174.600 -0.069 0.000 1.180 115 S CA -0.777 57.477 58.200 0.090 0.000 0.846 115 S CB 1.188 64.451 63.200 0.105 0.000 1.233 115 S HN 0.360 nan 8.310 nan 0.000 0.548 116 D N -0.181 120.022 120.400 -0.329 0.000 2.389 116 D HA 0.046 4.692 4.640 0.010 0.000 0.221 116 D C 0.197 176.027 176.300 -0.783 0.000 0.974 116 D CA 1.371 54.968 54.000 -0.673 0.000 0.923 116 D CB -0.266 39.943 40.800 -0.985 0.000 0.892 116 D HN 0.570 nan 8.370 nan 0.000 0.518 117 Y N -1.335 118.946 120.300 -0.031 0.000 2.437 117 Y HA 0.361 4.917 4.550 0.010 0.000 0.266 117 Y C 0.488 176.367 175.900 -0.035 0.000 1.077 117 Y CA -0.516 57.545 58.100 -0.064 0.000 1.235 117 Y CB 0.858 39.288 38.460 -0.051 0.000 1.303 117 Y HN -0.202 nan 8.280 nan 0.000 0.536 118 I N 0.756 121.412 120.570 0.144 0.000 2.389 118 I HA 0.422 4.598 4.170 0.010 0.000 0.288 118 I C -1.053 175.088 176.117 0.039 0.000 0.999 118 I CA -0.414 60.961 61.300 0.125 0.000 1.129 118 I CB 1.437 39.568 38.000 0.218 0.000 1.288 118 I HN 0.107 nan 8.210 nan 0.000 0.444 119 H N 7.292 126.220 119.070 -0.236 0.000 3.159 119 H HA 0.281 4.843 4.556 0.010 0.000 0.313 119 H C -2.903 172.303 175.328 -0.203 0.000 1.071 119 H CA -0.974 54.784 56.048 -0.484 0.000 1.451 119 H CB 2.073 31.686 29.762 -0.249 0.000 2.075 119 H HN 0.233 nan 8.280 nan 0.000 0.443 120 P HA 0.016 nan 4.420 nan 0.000 0.270 120 P C -0.481 176.825 177.300 0.011 0.000 1.227 120 P CA -0.310 62.656 63.100 -0.224 0.000 0.788 120 P CB 1.170 32.690 31.700 -0.299 0.000 0.926 121 V N 1.376 121.239 119.914 -0.085 0.000 2.539 121 V HA 0.186 4.312 4.120 0.010 0.000 0.292 121 V C 0.299 176.218 176.094 -0.292 0.000 1.045 121 V CA -0.503 61.522 62.300 -0.459 0.000 0.945 121 V CB 1.202 32.556 31.823 -0.781 0.000 0.993 121 V HN 0.724 nan 8.190 nan 0.000 0.464 122 C N 5.832 124.896 119.300 -0.393 0.000 2.639 122 C HA 0.528 4.994 4.460 0.010 0.000 0.360 122 C C 0.071 174.985 174.990 -0.128 0.000 1.351 122 C CA -0.477 58.338 59.018 -0.339 0.000 2.408 122 C CB 0.107 27.368 27.740 -0.799 0.000 2.517 122 C HN 0.690 nan 8.230 nan 0.000 0.696 123 L N 2.267 123.556 121.223 0.109 0.000 2.333 123 L HA 0.558 4.904 4.340 0.010 0.000 0.263 123 L C -2.236 174.896 176.870 0.436 0.000 1.014 123 L CA -1.356 53.649 54.840 0.276 0.000 0.820 123 L CB 1.115 43.288 42.059 0.189 0.000 1.352 123 L HN 0.437 nan 8.230 nan 0.000 0.421 124 P HA 0.178 nan 4.420 nan 0.000 0.275 124 P C -1.631 175.768 177.300 0.165 0.000 1.227 124 P CA -0.289 62.894 63.100 0.139 0.000 0.781 124 P CB 0.609 32.372 31.700 0.105 0.000 0.906 125 D N 0.860 121.241 120.400 -0.031 0.000 2.228 125 D HA 0.163 4.809 4.640 0.010 0.000 0.247 125 D C 1.023 177.130 176.300 -0.321 0.000 0.995 125 D CA -1.033 52.961 54.000 -0.011 0.000 0.903 125 D CB 1.335 42.136 40.800 0.002 0.000 1.205 125 D HN 0.254 nan 8.370 nan 0.000 0.459 126 K N 0.458 120.627 120.400 -0.384 0.000 2.144 126 K HA -0.378 3.948 4.320 0.010 0.000 0.209 126 K C 1.720 178.062 176.600 -0.429 0.000 1.047 126 K CA 1.935 57.798 56.287 -0.706 0.000 0.927 126 K CB -0.015 32.344 32.500 -0.236 0.000 0.716 126 K HN 0.361 nan 8.250 nan 0.000 0.454 127 Q N 1.181 120.824 119.800 -0.261 0.000 2.014 127 Q HA -0.145 4.201 4.340 0.010 0.000 0.207 127 Q C 0.443 176.286 176.000 -0.260 0.000 0.993 127 Q CA 2.160 57.839 55.803 -0.207 0.000 0.850 127 Q CB -1.018 27.635 28.738 -0.143 0.000 0.916 127 Q HN 0.347 nan 8.270 nan 0.000 0.417 128 T N 0.251 114.609 114.554 -0.327 0.000 2.853 128 T HA 0.229 4.585 4.350 0.010 0.000 0.298 128 T C 0.883 175.383 174.700 -0.333 0.000 0.978 128 T CA 0.687 62.563 62.100 -0.374 0.000 1.152 128 T CB -0.135 68.371 68.868 -0.603 0.000 0.914 128 T HN 0.451 nan 8.240 nan 0.000 0.539 129 L N 2.090 123.250 121.223 -0.104 0.000 2.462 129 L HA -0.128 4.218 4.340 0.010 0.000 0.463 129 L C 0.531 177.334 176.870 -0.111 0.000 0.716 129 L CA 0.390 55.233 54.840 0.004 0.000 2.997 129 L CB -1.222 40.817 42.059 -0.033 0.000 0.811 129 L HN 0.548 nan 8.230 nan 0.000 0.710 130 L N 2.682 123.736 121.223 -0.281 0.000 2.466 130 L HA 0.300 4.647 4.340 0.010 0.000 0.248 130 L C 0.633 177.234 176.870 -0.449 0.000 1.240 130 L CA 0.595 55.203 54.840 -0.388 0.000 1.180 130 L CB -0.063 41.718 42.059 -0.462 0.000 1.413 130 L HN 0.016 nan 8.230 nan 0.000 0.406 131 R N 2.581 122.721 120.500 -0.599 0.000 2.562 131 R HA 0.652 4.998 4.340 0.010 0.000 0.298 131 R C -0.021 176.050 176.300 -0.381 0.000 0.961 131 R CA -0.843 54.853 56.100 -0.673 0.000 0.881 131 R CB 1.420 30.899 30.300 -1.368 0.000 1.159 131 R HN 0.457 nan 8.270 nan 0.000 0.450 132 A N 1.377 124.057 122.820 -0.233 0.000 2.581 132 A HA 0.235 4.561 4.320 0.010 0.000 0.257 132 A C 1.378 178.948 177.584 -0.023 0.000 1.022 132 A CA 1.425 53.399 52.037 -0.106 0.000 0.812 132 A CB -0.800 18.151 19.000 -0.081 0.000 0.918 132 A HN 1.050 nan 8.150 nan 0.000 0.516 133 G N 1.425 110.255 108.800 0.050 0.000 2.241 133 G HA2 -0.239 3.727 3.960 0.010 0.000 0.244 133 G HA3 -0.239 3.727 3.960 0.010 0.000 0.244 133 G C 0.128 175.188 174.900 0.266 0.000 0.998 133 G CA 0.300 45.486 45.100 0.143 0.000 0.621 133 G HN 0.846 nan 8.290 nan 0.000 0.519 134 Y N 2.005 122.305 120.300 -0.000 0.000 2.511 134 Y HA 0.466 5.022 4.550 0.009 0.000 0.332 134 Y C 1.286 177.211 175.900 0.042 0.000 1.177 134 Y CA -0.501 57.604 58.100 0.009 0.000 1.422 134 Y CB 0.487 38.936 38.460 -0.017 0.000 1.271 134 Y HN 0.145 nan 8.280 nan 0.000 0.550 135 K N 1.605 122.100 120.400 0.159 0.000 2.144 135 K HA 0.661 4.987 4.320 0.010 0.000 0.270 135 K C 0.172 176.829 176.600 0.095 0.000 1.005 135 K CA -0.491 55.863 56.287 0.112 0.000 0.932 135 K CB 1.150 33.700 32.500 0.084 0.000 1.021 135 K HN 0.876 nan 8.250 nan 0.000 0.462 136 G N 1.384 110.180 108.800 -0.007 0.000 2.682 136 G HA2 0.327 4.293 3.960 0.010 0.000 0.300 136 G HA3 0.327 4.293 3.960 0.010 0.000 0.300 136 G C -1.499 172.960 174.900 -0.736 0.000 1.391 136 G CA -0.740 44.073 45.100 -0.479 0.000 0.990 136 G HN 0.512 nan 8.290 nan 0.000 0.501 137 R N 1.561 121.765 120.500 -0.493 0.000 2.265 137 R HA 0.549 4.895 4.340 0.010 0.000 0.314 137 R C -0.991 175.140 176.300 -0.280 0.000 1.053 137 R CA -0.285 55.669 56.100 -0.244 0.000 0.931 137 R CB 1.068 31.373 30.300 0.007 0.000 1.024 137 R HN 0.243 nan 8.270 nan 0.000 0.457 138 V N 4.196 123.998 119.914 -0.187 0.000 2.495 138 V HA 0.374 4.500 4.120 0.010 0.000 0.298 138 V C -0.153 175.867 176.094 -0.124 0.000 1.031 138 V CA -0.580 61.680 62.300 -0.066 0.000 0.871 138 V CB 1.938 33.802 31.823 0.067 0.000 0.988 138 V HN 0.976 nan 8.190 nan 0.000 0.432 139 T N 1.325 115.808 114.554 -0.119 0.000 2.861 139 T HA 0.924 5.280 4.350 0.010 0.000 0.287 139 T C -0.268 174.261 174.700 -0.285 0.000 1.003 139 T CA -0.215 61.742 62.100 -0.239 0.000 0.977 139 T CB 1.876 70.576 68.868 -0.280 0.000 0.996 139 T HN 1.288 nan 8.240 nan 0.000 0.448 140 G N 0.991 109.552 108.800 -0.397 0.000 2.489 140 G HA2 0.444 4.410 3.960 0.010 0.000 0.291 140 G HA3 0.444 4.410 3.960 0.010 0.000 0.291 140 G C -1.074 173.592 174.900 -0.390 0.000 1.487 140 G CA -0.846 44.011 45.100 -0.406 0.000 0.795 140 G HN 0.658 nan 8.290 nan 0.000 0.513 141 W N 1.489 122.778 121.300 -0.017 0.000 3.086 141 W HA 0.414 5.079 4.660 0.009 0.000 0.436 141 W C 0.932 177.441 176.519 -0.018 0.000 0.939 141 W CA -0.542 56.791 57.345 -0.020 0.000 2.108 141 W CB 0.739 30.198 29.460 -0.002 0.000 1.093 141 W HN 0.758 nan 8.180 nan 0.000 0.783 142 G N 1.451 110.316 108.800 0.108 0.000 2.572 142 G HA2 0.086 4.052 3.960 0.010 0.000 0.261 142 G HA3 0.086 4.052 3.960 0.010 0.000 0.261 142 G C 0.189 175.110 174.900 0.034 0.000 1.197 142 G CA -0.442 44.693 45.100 0.058 0.000 0.870 142 G HN -0.081 nan 8.290 nan 0.000 0.548 143 N N -0.502 118.203 118.700 0.008 0.000 2.416 143 N HA 0.046 4.792 4.740 0.010 0.000 0.246 143 N C 1.441 176.941 175.510 -0.017 0.000 1.260 143 N CA -0.323 52.720 53.050 -0.011 0.000 0.897 143 N CB 1.227 39.688 38.487 -0.044 0.000 1.110 143 N HN 0.323 nan 8.380 nan 0.000 0.439 144 L N 0.484 121.699 121.223 -0.014 0.000 2.509 144 L HA 0.117 4.463 4.340 0.010 0.000 0.222 144 L C 0.563 177.427 176.870 -0.010 0.000 1.123 144 L CA 0.522 55.357 54.840 -0.008 0.000 0.856 144 L CB -0.132 41.929 42.059 0.002 0.000 0.985 144 L HN 0.578 nan 8.230 nan 0.000 0.456 145 R N -0.860 119.627 120.500 -0.023 0.000 2.709 145 R HA 0.182 4.528 4.340 0.010 0.000 0.270 145 R C -1.154 175.122 176.300 -0.041 0.000 1.038 145 R CA -0.958 55.130 56.100 -0.020 0.000 0.872 145 R CB 0.588 30.886 30.300 -0.004 0.000 1.259 145 R HN -0.045 nan 8.270 nan 0.000 0.473 146 E N 1.245 121.428 120.200 -0.030 0.000 3.595 146 E HA -0.206 4.150 4.350 0.010 0.000 0.289 146 E C 0.193 176.757 176.600 -0.061 0.000 0.821 146 E CA 1.419 57.800 56.400 -0.030 0.000 0.990 146 E CB -0.009 29.695 29.700 0.007 0.000 0.947 146 E HN 0.771 nan 8.360 nan 0.000 0.547 147 T N -0.195 114.276 114.554 -0.138 0.000 3.194 147 T HA 0.018 4.374 4.350 0.010 0.000 0.251 147 T C -0.088 174.329 174.700 -0.473 0.000 1.132 147 T CA -0.261 61.638 62.100 -0.335 0.000 1.028 147 T CB -0.079 68.492 68.868 -0.496 0.000 0.976 147 T HN 0.531 nan 8.240 nan 0.000 0.535 148 W N 2.577 123.877 121.300 -0.000 0.000 2.516 148 W HA 0.503 5.167 4.660 0.007 0.000 0.293 148 W C -0.274 176.246 176.519 0.001 0.000 1.006 148 W CA -1.211 56.134 57.345 0.000 0.000 1.483 148 W CB -0.044 29.416 29.460 -0.001 0.000 1.316 148 W HN 0.397 nan 8.180 nan 0.000 0.411 149 E N 0.346 120.548 120.200 0.004 0.000 8.642 149 E HA -0.318 4.038 4.350 0.010 0.000 0.164 149 E C 1.052 177.651 176.600 -0.002 0.000 1.456 149 E CA 1.819 58.222 56.400 0.005 0.000 2.535 149 E CB -0.415 29.291 29.700 0.011 0.000 1.326 149 E HN 0.743 nan 8.360 nan 0.000 0.431 150 I N -3.712 116.857 120.570 -0.002 0.000 5.021 150 I HA -0.386 3.790 4.170 0.010 0.000 0.223 150 I C -0.093 176.017 176.117 -0.011 0.000 1.649 150 I CA 1.938 63.231 61.300 -0.011 0.000 1.443 150 I CB -1.015 36.966 38.000 -0.032 0.000 2.787 150 I HN 0.417 nan 8.210 nan 0.000 0.314 151 Q N 2.217 122.018 119.800 0.000 0.000 2.891 151 Q HA 0.435 4.781 4.340 0.010 0.000 0.242 151 Q C -2.264 173.752 176.000 0.027 0.000 0.959 151 Q CA -1.790 54.020 55.803 0.011 0.000 0.707 151 Q CB 1.539 30.277 28.738 0.000 0.000 1.283 151 Q HN 0.326 nan 8.270 nan 0.000 0.480 152 P HA -0.144 nan 4.420 nan 0.000 0.269 152 P C 0.445 177.775 177.300 0.050 0.000 1.185 152 P CA 0.634 63.762 63.100 0.048 0.000 0.769 152 P CB 0.947 32.688 31.700 0.067 0.000 0.809 153 S N 0.608 116.320 115.700 0.021 0.000 2.470 153 S HA 0.119 4.595 4.470 0.010 0.000 0.222 153 S C 0.973 175.551 174.600 -0.037 0.000 1.024 153 S CA 0.435 58.629 58.200 -0.010 0.000 0.931 153 S CB -0.567 62.619 63.200 -0.023 0.000 0.791 153 S HN 0.480 nan 8.310 nan 0.000 0.513 154 V N -0.943 118.941 119.914 -0.050 0.000 3.103 154 V HA 0.714 4.840 4.120 0.010 0.000 0.318 154 V C 0.006 176.155 176.094 0.091 0.000 1.114 154 V CA -1.584 60.642 62.300 -0.122 0.000 1.020 154 V CB 0.911 32.381 31.823 -0.589 0.000 1.085 154 V HN 0.293 nan 8.190 nan 0.000 0.446 155 L N 2.170 123.503 121.223 0.182 0.000 2.543 155 L HA 0.240 4.586 4.340 0.010 0.000 0.285 155 L C 0.127 176.867 176.870 -0.218 0.000 1.236 155 L CA 1.237 55.940 54.840 -0.229 0.000 0.871 155 L CB -0.086 41.762 42.059 -0.351 0.000 1.121 155 L HN 0.835 nan 8.230 nan 0.000 0.501 156 Q N 3.701 123.296 119.800 -0.341 0.000 2.342 156 Q HA 0.594 4.940 4.340 0.010 0.000 0.267 156 Q C -1.284 174.503 176.000 -0.354 0.000 1.038 156 Q CA -0.690 54.956 55.803 -0.263 0.000 0.832 156 Q CB 2.292 30.913 28.738 -0.195 0.000 1.323 156 Q HN 0.511 nan 8.270 nan 0.000 0.448 157 V N 1.351 120.978 119.914 -0.479 0.000 2.604 157 V HA 0.681 4.807 4.120 0.010 0.000 0.305 157 V C -0.687 174.793 176.094 -1.023 0.000 1.043 157 V CA -0.809 61.117 62.300 -0.624 0.000 0.888 157 V CB 2.163 33.659 31.823 -0.546 0.000 0.995 157 V HN 0.509 nan 8.190 nan 0.000 0.429 158 V N 4.973 124.491 119.914 -0.660 0.000 2.697 158 V HA 0.520 4.646 4.120 0.010 0.000 0.300 158 V C -1.106 174.850 176.094 -0.230 0.000 1.115 158 V CA -0.579 61.339 62.300 -0.637 0.000 0.912 158 V CB 2.261 33.855 31.823 -0.381 0.000 1.024 158 V HN 0.943 nan 8.190 nan 0.000 0.431 159 N N 6.754 125.444 118.700 -0.018 0.000 2.530 159 N HA 0.700 5.446 4.740 0.010 0.000 0.277 159 N C -0.975 174.518 175.510 -0.029 0.000 1.168 159 N CA -0.134 52.944 53.050 0.045 0.000 0.979 159 N CB 1.662 40.266 38.487 0.196 0.000 1.141 159 N HN 0.672 nan 8.380 nan 0.000 0.459 160 L N 0.675 121.818 121.223 -0.134 0.000 2.493 160 L HA 0.473 4.819 4.340 0.010 0.000 0.265 160 L C -2.622 174.168 176.870 -0.134 0.000 0.954 160 L CA -2.082 52.564 54.840 -0.324 0.000 0.844 160 L CB 2.593 44.542 42.059 -0.182 0.000 1.302 160 L HN 0.222 nan 8.230 nan 0.000 0.405 161 P HA 0.153 nan 4.420 nan 0.000 0.268 161 P C -0.433 176.886 177.300 0.032 0.000 1.205 161 P CA 0.165 63.249 63.100 -0.026 0.000 0.771 161 P CB 0.834 32.522 31.700 -0.020 0.000 0.858 162 I N 1.792 122.407 120.570 0.074 0.000 2.638 162 I HA 0.157 4.333 4.170 0.010 0.000 0.286 162 I C 0.548 176.656 176.117 -0.016 0.000 1.088 162 I CA -0.602 60.717 61.300 0.032 0.000 1.397 162 I CB 0.694 38.675 38.000 -0.032 0.000 1.414 162 I HN 0.037 nan 8.210 nan 0.000 0.566 163 V N 4.395 124.280 119.914 -0.048 0.000 2.547 163 V HA 0.203 4.329 4.120 0.010 0.000 0.299 163 V C 0.050 176.070 176.094 -0.124 0.000 1.040 163 V CA -0.898 61.320 62.300 -0.136 0.000 0.913 163 V CB 1.528 33.148 31.823 -0.337 0.000 0.992 163 V HN 0.667 nan 8.190 nan 0.000 0.449 164 E N 2.073 122.203 120.200 -0.117 0.000 2.558 164 E HA -0.007 4.349 4.350 0.010 0.000 0.255 164 E C 1.218 177.761 176.600 -0.094 0.000 0.968 164 E CA 0.249 56.596 56.400 -0.089 0.000 0.939 164 E CB 0.420 30.082 29.700 -0.063 0.000 0.921 164 E HN 0.490 nan 8.360 nan 0.000 0.477 165 R N 4.496 124.954 120.500 -0.071 0.000 2.117 165 R HA -0.152 4.194 4.340 0.010 0.000 0.243 165 R C -0.901 175.366 176.300 -0.056 0.000 1.143 165 R CA 1.627 57.691 56.100 -0.060 0.000 0.968 165 R CB -0.594 29.680 30.300 -0.044 0.000 0.863 165 R HN 0.470 nan 8.270 nan 0.000 0.444 166 P HA -0.099 nan 4.420 nan 0.000 0.215 166 P C 1.367 178.653 177.300 -0.023 0.000 1.157 166 P CA 0.897 63.981 63.100 -0.027 0.000 0.859 166 P CB 0.001 31.691 31.700 -0.017 0.000 0.786 167 V N -0.072 119.818 119.914 -0.040 0.000 2.278 167 V HA -0.352 3.774 4.120 0.010 0.000 0.251 167 V C 2.669 178.737 176.094 -0.043 0.000 1.062 167 V CA 2.368 64.646 62.300 -0.037 0.000 1.038 167 V CB -1.425 30.348 31.823 -0.083 0.000 0.646 167 V HN 0.306 nan 8.190 nan 0.000 0.447 168 c N -0.335 118.180 118.600 -0.143 0.000 2.541 168 c HA -0.130 4.446 4.570 0.010 0.000 0.282 168 c C 2.812 176.928 174.090 0.042 0.000 1.263 168 c CA 1.516 57.793 56.329 -0.086 0.000 1.709 168 c CB -0.996 41.441 42.510 -0.123 0.000 2.097 168 c HN 0.581 nan 8.230 nan 0.000 0.480 169 K N 0.394 120.782 120.400 -0.021 0.000 2.097 169 K HA -0.275 4.051 4.320 0.010 0.000 0.214 169 K C 2.162 178.777 176.600 0.025 0.000 1.052 169 K CA 2.240 58.513 56.287 -0.023 0.000 0.932 169 K CB -0.468 32.009 32.500 -0.038 0.000 0.716 169 K HN 0.648 nan 8.250 nan 0.000 0.455 170 A N 0.709 123.553 122.820 0.041 0.000 1.933 170 A HA -0.186 4.140 4.320 0.010 0.000 0.218 170 A C 2.038 179.682 177.584 0.099 0.000 1.175 170 A CA 2.169 54.242 52.037 0.060 0.000 0.628 170 A CB -0.712 18.324 19.000 0.059 0.000 0.814 170 A HN 0.474 nan 8.150 nan 0.000 0.444 171 S N -1.214 114.582 115.700 0.161 0.000 2.547 171 S HA 0.063 4.539 4.470 0.010 0.000 0.235 171 S C 0.736 175.453 174.600 0.194 0.000 0.980 171 S CA 1.333 59.668 58.200 0.225 0.000 0.941 171 S CB -0.779 62.682 63.200 0.435 0.000 0.763 171 S HN 1.108 nan 8.310 nan 0.000 0.532 172 T N -1.018 113.634 114.554 0.164 0.000 2.889 172 T HA 0.519 4.875 4.350 0.010 0.000 0.315 172 T C -0.067 174.688 174.700 0.092 0.000 1.291 172 T CA -0.974 61.221 62.100 0.158 0.000 1.028 172 T CB 1.393 70.437 68.868 0.293 0.000 1.235 172 T HN -0.023 nan 8.240 nan 0.000 0.491 173 R N 1.597 122.145 120.500 0.079 0.000 2.313 173 R HA 0.276 4.622 4.340 0.010 0.000 0.199 173 R C 0.283 176.604 176.300 0.035 0.000 0.958 173 R CA -0.042 56.086 56.100 0.046 0.000 1.047 173 R CB -1.100 29.224 30.300 0.039 0.000 0.955 173 R HN 0.631 nan 8.270 nan 0.000 0.481 174 I N 1.730 122.333 120.570 0.055 0.000 2.496 174 I HA 0.059 4.235 4.170 0.010 0.000 0.285 174 I C 0.946 177.017 176.117 -0.077 0.000 1.080 174 I CA -0.092 61.219 61.300 0.017 0.000 1.404 174 I CB 0.556 38.614 38.000 0.097 0.000 1.403 174 I HN -0.299 nan 8.210 nan 0.000 0.539 175 R N 6.036 126.489 120.500 -0.080 0.000 2.399 175 R HA 0.177 4.523 4.340 0.010 0.000 0.324 175 R C -0.617 175.564 176.300 -0.198 0.000 1.030 175 R CA -0.307 55.727 56.100 -0.109 0.000 0.984 175 R CB 0.198 30.456 30.300 -0.071 0.000 0.961 175 R HN 0.439 nan 8.270 nan 0.000 0.433 176 I N 4.441 124.861 120.570 -0.249 0.000 2.311 176 I HA -0.027 4.149 4.170 0.010 0.000 0.297 176 I C 1.460 177.480 176.117 -0.163 0.000 1.131 176 I CA 0.179 61.290 61.300 -0.315 0.000 1.289 176 I CB -0.260 37.544 38.000 -0.326 0.000 1.446 176 I HN 0.538 nan 8.210 nan 0.000 0.524 177 T N 1.000 115.478 114.554 -0.128 0.000 2.828 177 T HA 0.080 4.436 4.350 0.010 0.000 0.290 177 T C 1.212 175.894 174.700 -0.029 0.000 1.019 177 T CA -0.418 61.641 62.100 -0.068 0.000 1.031 177 T CB 1.163 69.997 68.868 -0.057 0.000 1.001 177 T HN 0.501 nan 8.240 nan 0.000 0.531 178 D N 0.946 121.337 120.400 -0.015 0.000 2.612 178 D HA -0.173 4.473 4.640 0.010 0.000 0.191 178 D C 1.051 177.384 176.300 0.055 0.000 1.061 178 D CA 1.651 55.658 54.000 0.012 0.000 0.912 178 D CB -0.134 40.660 40.800 -0.011 0.000 0.891 178 D HN 0.607 nan 8.370 nan 0.000 0.463 179 N N -0.856 117.867 118.700 0.038 0.000 2.273 179 N HA 0.184 4.931 4.740 0.010 0.000 0.231 179 N C -0.304 175.293 175.510 0.145 0.000 1.134 179 N CA 0.076 53.166 53.050 0.067 0.000 0.856 179 N CB 0.491 38.960 38.487 -0.030 0.000 1.068 179 N HN 0.291 nan 8.380 nan 0.000 0.510 180 M N -0.189 119.501 119.600 0.150 0.000 2.631 180 M HA 0.499 4.985 4.480 0.010 0.000 0.288 180 M C -1.008 175.400 176.300 0.181 0.000 1.260 180 M CA -1.065 54.298 55.300 0.105 0.000 0.842 180 M CB 2.470 35.047 32.600 -0.037 0.000 1.743 180 M HN -0.045 nan 8.290 nan 0.000 0.461 181 F N -1.376 118.556 119.950 -0.029 0.000 2.691 181 F HA 0.935 5.468 4.527 0.010 0.000 0.334 181 F C -1.375 174.447 175.800 0.037 0.000 1.107 181 F CA -1.158 56.785 58.000 -0.094 0.000 0.991 181 F CB 1.086 39.922 39.000 -0.273 0.000 1.400 181 F HN 0.507 nan 8.300 nan 0.000 0.503 182 c N 1.785 120.467 118.600 0.137 0.000 2.455 182 c HA 0.925 5.501 4.570 0.010 0.000 0.320 182 c C -0.022 174.125 174.090 0.097 0.000 1.226 182 c CA -0.435 55.985 56.329 0.152 0.000 1.569 182 c CB 0.479 43.056 42.510 0.112 0.000 2.200 182 c HN 1.030 nan 8.230 nan 0.000 0.491 183 A N 2.208 125.118 122.820 0.150 0.000 2.374 183 A HA 0.900 5.226 4.320 0.010 0.000 0.317 183 A C -0.881 176.832 177.584 0.215 0.000 1.094 183 A CA -0.372 51.718 52.037 0.089 0.000 0.765 183 A CB 0.585 19.519 19.000 -0.110 0.000 1.268 183 A HN 0.700 nan 8.150 nan 0.000 0.438 184 F N 0.930 121.017 119.950 0.228 0.000 2.378 184 F HA 0.283 4.824 4.527 0.024 0.000 0.319 184 F C 1.691 177.622 175.800 0.219 0.000 1.155 184 F CA -0.124 57.990 58.000 0.190 0.000 1.157 184 F CB 1.045 40.126 39.000 0.135 0.000 1.252 184 F HN 0.754 nan 8.300 nan 0.000 0.550 185 K N 0.750 121.392 120.400 0.404 0.000 2.089 185 K HA -0.226 4.100 4.320 0.010 0.000 0.210 185 K C 0.661 177.394 176.600 0.222 0.000 1.048 185 K CA 1.704 58.166 56.287 0.292 0.000 0.926 185 K CB -0.214 32.413 32.500 0.210 0.000 0.714 185 K HN 0.518 nan 8.250 nan 0.000 0.448 186 K N -1.684 118.579 120.400 -0.229 0.000 2.373 186 K HA -0.311 4.015 4.320 0.010 0.000 0.170 186 K C 0.753 177.278 176.600 -0.126 0.000 1.479 186 K CA 2.037 58.174 56.287 -0.250 0.000 0.737 186 K CB -0.461 31.714 32.500 -0.542 0.000 0.601 186 K HN 0.147 nan 8.250 nan 0.000 0.972 187 R N -1.234 119.247 120.500 -0.031 0.000 2.467 187 R HA 0.152 4.498 4.340 0.010 0.000 0.253 187 R C -0.234 176.214 176.300 0.245 0.000 0.910 187 R CA 0.413 56.575 56.100 0.103 0.000 1.167 187 R CB 1.084 31.419 30.300 0.058 0.000 1.748 187 R HN 0.690 nan 8.270 nan 0.000 0.465 188 G N 1.243 110.235 108.800 0.320 0.000 2.548 188 G HA2 -0.100 3.866 3.960 0.010 0.000 0.243 188 G HA3 -0.100 3.866 3.960 0.010 0.000 0.243 188 G C -0.375 174.652 174.900 0.212 0.000 0.801 188 G CA 0.850 46.136 45.100 0.311 0.000 0.977 188 G HN 0.236 nan 8.290 nan 0.000 0.363 189 D N -0.189 120.276 120.400 0.107 0.000 2.792 189 D HA 0.586 5.232 4.640 0.010 0.000 0.335 189 D C -0.448 175.874 176.300 0.038 0.000 1.353 189 D CA 0.185 54.233 54.000 0.079 0.000 0.839 189 D CB 1.480 42.313 40.800 0.055 0.000 1.396 189 D HN 0.799 nan 8.370 nan 0.000 0.479 190 A N 0.158 122.996 122.820 0.029 0.000 2.325 190 A HA 0.699 5.025 4.320 0.010 0.000 0.333 190 A C -0.490 177.071 177.584 -0.038 0.000 1.155 190 A CA -0.354 51.681 52.037 -0.005 0.000 0.814 190 A CB 0.941 19.943 19.000 0.002 0.000 1.206 190 A HN 0.556 nan 8.150 nan 0.000 0.482 191 c N 0.276 118.856 118.600 -0.034 0.000 2.595 191 c HA 0.537 5.113 4.570 0.010 0.000 0.338 191 c C 1.802 175.876 174.090 -0.026 0.000 1.219 191 c CA -0.266 56.039 56.329 -0.039 0.000 1.811 191 c CB 1.565 44.053 42.510 -0.036 0.000 2.313 191 c HN 1.125 nan 8.230 nan 0.000 0.499 192 E N 1.439 121.622 120.200 -0.029 0.000 2.149 192 E HA -0.211 4.145 4.350 0.010 0.000 0.215 192 E C 2.100 178.717 176.600 0.028 0.000 1.055 192 E CA 2.468 58.869 56.400 0.001 0.000 0.870 192 E CB -0.677 29.017 29.700 -0.010 0.000 0.764 192 E HN 0.948 nan 8.360 nan 0.000 0.463 193 G N 0.292 109.104 108.800 0.020 0.000 2.450 193 G HA2 -0.280 3.686 3.960 0.010 0.000 0.220 193 G HA3 -0.280 3.686 3.960 0.010 0.000 0.220 193 G C 1.258 176.196 174.900 0.063 0.000 1.130 193 G CA 1.041 46.169 45.100 0.047 0.000 0.760 193 G HN 0.286 nan 8.290 nan 0.000 0.557 194 D N 0.641 121.063 120.400 0.036 0.000 2.264 194 D HA -0.005 4.641 4.640 0.010 0.000 0.208 194 D C 1.245 177.555 176.300 0.017 0.000 0.966 194 D CA 0.310 54.324 54.000 0.023 0.000 0.864 194 D CB -0.084 40.713 40.800 -0.006 0.000 0.933 194 D HN 0.143 nan 8.370 nan 0.000 0.499 195 S N -0.595 115.114 115.700 0.014 0.000 2.563 195 S HA 0.280 4.756 4.470 0.010 0.000 0.294 195 S C 1.509 176.079 174.600 -0.051 0.000 1.279 195 S CA 0.674 58.868 58.200 -0.010 0.000 1.069 195 S CB 1.106 64.358 63.200 0.087 0.000 0.828 195 S HN 0.487 nan 8.310 nan 0.000 0.497 196 G N 2.299 111.056 108.800 -0.071 0.000 2.307 196 G HA2 -0.138 3.828 3.960 0.010 0.000 0.210 196 G HA3 -0.138 3.828 3.960 0.010 0.000 0.210 196 G C 0.398 175.324 174.900 0.043 0.000 1.005 196 G CA -0.129 44.944 45.100 -0.045 0.000 0.634 196 G HN 1.092 nan 8.290 nan 0.000 0.496 197 G N 0.805 109.644 108.800 0.064 0.000 2.535 197 G HA2 0.647 4.613 3.960 0.010 0.000 0.282 197 G HA3 0.647 4.613 3.960 0.010 0.000 0.282 197 G C -2.634 172.360 174.900 0.156 0.000 1.350 197 G CA -0.452 44.708 45.100 0.100 0.000 1.039 197 G HN 0.360 nan 8.290 nan 0.000 0.509 198 P HA 0.270 nan 4.420 nan 0.000 0.300 198 P C -1.224 176.246 177.300 0.283 0.000 1.356 198 P CA -0.609 62.642 63.100 0.251 0.000 0.823 198 P CB 1.163 33.014 31.700 0.251 0.000 0.934 199 F N 5.625 125.710 119.950 0.225 0.000 2.472 199 F HA 0.312 4.844 4.527 0.009 0.000 0.364 199 F C -0.717 175.198 175.800 0.193 0.000 1.090 199 F CA 0.351 58.455 58.000 0.174 0.000 1.188 199 F CB 0.494 39.553 39.000 0.099 0.000 1.105 199 F HN 0.089 nan 8.300 nan 0.000 0.536 200 V N 7.544 127.365 119.914 -0.154 0.000 2.841 200 V HA 0.494 4.620 4.120 0.010 0.000 0.310 200 V C -0.365 175.810 176.094 0.134 0.000 1.090 200 V CA -0.976 61.409 62.300 0.142 0.000 0.930 200 V CB 2.104 34.068 31.823 0.235 0.000 1.014 200 V HN 0.763 nan 8.190 nan 0.000 0.425 201 M N 3.148 122.898 119.600 0.250 0.000 2.518 201 M HA 0.590 5.076 4.480 0.010 0.000 0.300 201 M C -0.869 175.404 176.300 -0.045 0.000 1.175 201 M CA -0.705 54.669 55.300 0.122 0.000 0.890 201 M CB 2.667 35.332 32.600 0.109 0.000 1.710 201 M HN 0.565 nan 8.290 nan 0.000 0.453 202 K N 1.311 121.403 120.400 -0.513 0.000 2.240 202 K HA 0.412 4.738 4.320 0.010 0.000 0.271 202 K C 0.172 176.541 176.600 -0.385 0.000 1.018 202 K CA -0.257 55.485 56.287 -0.908 0.000 0.874 202 K CB 1.658 33.090 32.500 -1.781 0.000 1.098 202 K HN 0.799 nan 8.250 nan 0.000 0.458 203 S N 3.768 119.369 115.700 -0.165 0.000 2.121 203 S HA -0.131 4.345 4.470 0.010 0.000 0.153 203 S C 0.958 175.486 174.600 -0.120 0.000 1.392 203 S CA 1.242 59.390 58.200 -0.088 0.000 2.333 203 S CB -0.548 62.666 63.200 0.024 0.000 0.305 203 S HN 1.055 nan 8.310 nan 0.000 0.351 204 N N 0.435 119.136 118.700 0.002 0.000 2.456 204 N HA -0.357 4.389 4.740 0.010 0.000 0.236 204 N C -0.055 175.468 175.510 0.021 0.000 1.299 204 N CA 1.565 54.631 53.050 0.027 0.000 0.822 204 N CB -1.888 36.639 38.487 0.067 0.000 1.240 204 N HN 0.688 nan 8.380 nan 0.000 0.595 205 N N -1.597 117.092 118.700 -0.018 0.000 2.747 205 N HA -0.176 4.570 4.740 0.010 0.000 0.249 205 N C -1.093 174.360 175.510 -0.095 0.000 1.107 205 N CA 1.439 54.452 53.050 -0.062 0.000 0.707 205 N CB -0.761 37.712 38.487 -0.025 0.000 1.054 205 N HN 0.670 nan 8.380 nan 0.000 0.555 206 R N -1.356 119.084 120.500 -0.100 0.000 2.892 206 R HA 0.520 4.866 4.340 0.010 0.000 0.265 206 R C -0.776 175.331 176.300 -0.322 0.000 1.025 206 R CA -0.626 55.372 56.100 -0.170 0.000 0.982 206 R CB 1.030 31.210 30.300 -0.199 0.000 1.185 206 R HN 0.098 nan 8.270 nan 0.000 0.484 207 W N 1.516 122.597 121.300 -0.364 0.000 2.314 207 W HA 0.354 5.019 4.660 0.009 0.000 0.310 207 W C -0.837 175.331 176.519 -0.585 0.000 1.075 207 W CA -0.186 56.940 57.345 -0.365 0.000 1.253 207 W CB 0.846 30.049 29.460 -0.429 0.000 1.238 207 W HN 0.390 nan 8.180 nan 0.000 0.440 208 Y N 1.784 122.078 120.300 -0.010 0.000 2.341 208 Y HA 0.180 4.736 4.550 0.009 0.000 0.338 208 Y C 0.393 176.316 175.900 0.039 0.000 0.965 208 Y CA -1.219 56.867 58.100 -0.023 0.000 1.108 208 Y CB 1.702 40.156 38.460 -0.010 0.000 1.180 208 Y HN 0.312 nan 8.280 nan 0.000 0.458 209 Q N 4.456 124.347 119.800 0.153 0.000 2.664 209 Q HA 0.105 4.451 4.340 0.010 0.000 0.223 209 Q C 0.525 176.702 176.000 0.295 0.000 1.298 209 Q CA -0.366 55.555 55.803 0.197 0.000 0.965 209 Q CB 0.359 29.170 28.738 0.120 0.000 1.510 209 Q HN 0.792 nan 8.270 nan 0.000 0.567 210 M N 0.845 120.656 119.600 0.351 0.000 2.149 210 M HA -0.001 4.485 4.480 0.010 0.000 0.261 210 M C 0.990 177.538 176.300 0.415 0.000 1.064 210 M CA 1.152 56.629 55.300 0.295 0.000 1.102 210 M CB -1.015 31.660 32.600 0.124 0.000 1.369 210 M HN 0.506 nan 8.290 nan 0.000 0.408 211 G N -0.326 108.800 108.800 0.542 0.000 2.816 211 G HA2 0.716 4.682 3.960 0.010 0.000 0.288 211 G HA3 0.716 4.682 3.960 0.010 0.000 0.288 211 G C -1.167 173.960 174.900 0.379 0.000 1.334 211 G CA -0.741 44.646 45.100 0.479 0.000 0.978 211 G HN 0.181 nan 8.290 nan 0.000 0.493 212 I N 0.525 121.262 120.570 0.279 0.000 2.433 212 I HA 0.228 4.404 4.170 0.010 0.000 0.292 212 I C -0.003 176.196 176.117 0.137 0.000 1.001 212 I CA -0.992 60.430 61.300 0.203 0.000 1.119 212 I CB 2.281 40.339 38.000 0.096 0.000 1.289 212 I HN 0.064 nan 8.210 nan 0.000 0.438 213 V N 5.144 125.125 119.914 0.111 0.000 2.479 213 V HA -0.102 4.024 4.120 0.010 0.000 0.284 213 V C 1.174 177.133 176.094 -0.226 0.000 0.981 213 V CA 0.779 62.948 62.300 -0.218 0.000 1.139 213 V CB 0.479 32.263 31.823 -0.064 0.000 0.947 213 V HN 0.963 nan 8.190 nan 0.000 0.468 214 S N 3.473 118.961 115.700 -0.353 0.000 2.499 214 S HA 0.473 4.949 4.470 0.010 0.000 0.225 214 S C 0.715 175.318 174.600 0.005 0.000 1.050 214 S CA 0.530 58.678 58.200 -0.087 0.000 0.928 214 S CB 0.310 63.488 63.200 -0.037 0.000 0.803 214 S HN 1.131 nan 8.310 nan 0.000 0.506 215 A N 0.779 123.481 122.820 -0.197 0.000 2.664 215 A HA 0.592 4.918 4.320 0.010 0.000 0.300 215 A C 0.153 177.515 177.584 -0.370 0.000 1.210 215 A CA -0.225 51.687 52.037 -0.209 0.000 0.863 215 A CB -0.096 18.797 19.000 -0.178 0.000 1.464 215 A HN 0.461 nan 8.150 nan 0.000 0.438 216 G N 0.646 109.273 108.800 -0.288 0.000 2.699 216 G HA2 0.630 4.596 3.960 0.010 0.000 0.246 216 G HA3 0.630 4.596 3.960 0.010 0.000 0.246 216 G C 0.472 175.228 174.900 -0.240 0.000 1.219 216 G CA 0.418 45.364 45.100 -0.256 0.000 0.866 216 G HN 1.707 nan 8.290 nan 0.000 0.572 220 c N -0.061 118.517 118.600 -0.037 0.000 5.885 220 c HA -0.265 4.311 4.570 0.010 0.000 0.328 220 c C 2.339 176.401 174.090 -0.046 0.000 2.432 220 c CA 1.500 57.802 56.329 -0.045 0.000 2.196 220 c CB -1.388 41.087 42.510 -0.058 0.000 3.235 220 c HN 1.256 nan 8.230 nan 0.000 0.261 221 R N 0.691 121.158 120.500 -0.055 0.000 3.921 221 R HA -0.311 4.035 4.340 0.010 0.000 0.329 221 R C 1.012 177.279 176.300 -0.056 0.000 1.055 221 R CA 2.303 58.365 56.100 -0.063 0.000 1.612 221 R CB -1.422 28.818 30.300 -0.101 0.000 2.156 221 R HN 0.909 nan 8.270 nan 0.000 0.505 222 K N -0.345 120.024 120.400 -0.053 0.000 2.875 222 K HA -0.253 4.073 4.320 0.010 0.000 0.226 222 K C 1.123 177.689 176.600 -0.056 0.000 0.824 222 K CA 0.795 57.053 56.287 -0.048 0.000 0.602 222 K CB -1.373 31.111 32.500 -0.027 0.000 1.330 222 K HN 0.583 nan 8.250 nan 0.000 0.490 223 G N 1.166 109.925 108.800 -0.068 0.000 2.504 223 G HA2 -0.113 3.853 3.960 0.010 0.000 0.291 223 G HA3 -0.113 3.853 3.960 0.010 0.000 0.291 223 G C 0.812 175.647 174.900 -0.109 0.000 1.345 223 G CA 0.264 45.323 45.100 -0.069 0.000 1.090 223 G HN 0.162 nan 8.290 nan 0.000 0.591 224 K N -2.161 118.173 120.400 -0.111 0.000 2.214 224 K HA 0.247 4.573 4.320 0.010 0.000 0.201 224 K C -0.335 175.984 176.600 -0.469 0.000 1.049 224 K CA 0.625 56.737 56.287 -0.290 0.000 0.978 224 K CB 0.192 32.524 32.500 -0.280 0.000 0.842 224 K HN 0.491 nan 8.250 nan 0.000 0.474 225 Y N -1.277 119.033 120.300 0.016 0.000 2.553 225 Y HA 0.513 5.071 4.550 0.013 0.000 0.347 225 Y C 0.298 176.110 175.900 -0.147 0.000 1.019 225 Y CA -1.696 56.420 58.100 0.028 0.000 1.032 225 Y CB 1.747 40.296 38.460 0.147 0.000 1.284 225 Y HN -0.070 nan 8.280 nan 0.000 0.466 226 G N 1.582 110.453 108.800 0.119 0.000 2.390 226 G HA2 0.442 4.408 3.960 0.010 0.000 0.270 226 G HA3 0.442 4.408 3.960 0.010 0.000 0.270 226 G C -1.041 173.916 174.900 0.094 0.000 1.211 226 G CA -0.392 44.646 45.100 -0.103 0.000 0.842 226 G HN 0.476 nan 8.290 nan 0.000 0.519 227 F N 1.059 120.921 119.950 -0.147 0.000 2.394 227 F HA 0.421 4.955 4.527 0.013 0.000 0.340 227 F C -0.299 175.200 175.800 -0.502 0.000 1.105 227 F CA -0.910 56.983 58.000 -0.179 0.000 1.124 227 F CB 1.443 40.365 39.000 -0.130 0.000 1.145 227 F HN 0.290 nan 8.300 nan 0.000 0.505 228 Y N 0.293 120.395 120.300 -0.329 0.000 2.485 228 Y HA 0.302 4.857 4.550 0.008 0.000 0.345 228 Y C 0.325 175.989 175.900 -0.394 0.000 0.998 228 Y CA -1.246 56.535 58.100 -0.532 0.000 1.059 228 Y CB 1.886 39.606 38.460 -1.233 0.000 1.234 228 Y HN 0.429 nan 8.280 nan 0.000 0.461 229 T N 2.785 117.313 114.554 -0.043 0.000 2.814 229 T HA -0.010 4.346 4.350 0.010 0.000 0.297 229 T C -0.264 174.570 174.700 0.222 0.000 0.956 229 T CA -0.168 61.968 62.100 0.061 0.000 1.123 229 T CB -0.235 68.658 68.868 0.041 0.000 0.902 229 T HN 0.411 nan 8.240 nan 0.000 0.528 230 H N 4.462 123.666 119.070 0.223 0.000 3.215 230 H HA 0.111 4.674 4.556 0.011 0.000 0.253 230 H C 1.103 176.562 175.328 0.219 0.000 1.102 230 H CA -0.581 55.665 56.048 0.329 0.000 1.482 230 H CB -0.098 29.809 29.762 0.242 0.000 1.542 230 H HN 0.378 nan 8.280 nan 0.000 0.498 231 V N 6.393 126.593 119.914 0.478 0.000 2.261 231 V HA -0.294 3.832 4.120 0.010 0.000 0.246 231 V C 2.233 178.498 176.094 0.286 0.000 1.047 231 V CA 1.998 64.496 62.300 0.330 0.000 1.015 231 V CB -0.901 31.110 31.823 0.313 0.000 0.642 231 V HN 0.679 nan 8.190 nan 0.000 0.446 232 F N 1.640 121.721 119.950 0.217 0.000 2.043 232 F HA -0.248 4.285 4.527 0.010 0.000 0.297 232 F C 2.607 178.378 175.800 -0.049 0.000 1.118 232 F CA 1.906 59.947 58.000 0.069 0.000 1.202 232 F CB -0.437 38.591 39.000 0.046 0.000 0.965 232 F HN -0.032 nan 8.300 nan 0.000 0.482 233 R N 0.279 120.576 120.500 -0.338 0.000 2.316 233 R HA -0.141 4.205 4.340 0.010 0.000 0.232 233 R C 1.523 177.641 176.300 -0.304 0.000 1.137 233 R CA 1.121 56.940 56.100 -0.469 0.000 1.012 233 R CB -0.851 29.197 30.300 -0.420 0.000 0.859 233 R HN 0.394 nan 8.270 nan 0.000 0.474 234 L N -0.498 120.628 121.223 -0.161 0.000 2.959 234 L HA 0.168 4.514 4.340 0.010 0.000 0.259 234 L C 1.964 178.882 176.870 0.081 0.000 1.185 234 L CA 0.098 54.936 54.840 -0.003 0.000 0.998 234 L CB 0.256 42.338 42.059 0.039 0.000 1.337 234 L HN -0.106 nan 8.230 nan 0.000 0.555 235 K N 0.932 121.274 120.400 -0.096 0.000 2.063 235 K HA -0.208 4.118 4.320 0.010 0.000 0.208 235 K C 2.203 178.773 176.600 -0.049 0.000 1.048 235 K CA 1.669 57.923 56.287 -0.056 0.000 0.928 235 K CB 0.131 32.548 32.500 -0.138 0.000 0.713 235 K HN 0.367 nan 8.250 nan 0.000 0.442 236 R N -0.573 119.870 120.500 -0.095 0.000 2.094 236 R HA -0.220 4.126 4.340 0.010 0.000 0.239 236 R C 2.256 178.560 176.300 0.008 0.000 1.137 236 R CA 1.942 58.010 56.100 -0.054 0.000 0.943 236 R CB -1.335 28.929 30.300 -0.061 0.000 0.850 236 R HN 0.407 nan 8.270 nan 0.000 0.433 237 W N 2.049 123.310 121.300 -0.064 0.000 2.358 237 W HA -0.055 4.611 4.660 0.010 0.000 0.303 237 W C 1.867 178.342 176.519 -0.074 0.000 1.208 237 W CA 1.283 58.603 57.345 -0.040 0.000 1.274 237 W CB -0.092 29.418 29.460 0.083 0.000 1.138 237 W HN -0.022 nan 8.180 nan 0.000 0.515 238 I N 0.617 121.213 120.570 0.044 0.000 2.194 238 I HA -0.402 3.774 4.170 0.010 0.000 0.246 238 I C 2.691 178.525 176.117 -0.471 0.000 1.093 238 I CA 2.140 63.282 61.300 -0.265 0.000 1.355 238 I CB -0.769 37.231 38.000 0.000 0.000 1.046 238 I HN 0.196 nan 8.210 nan 0.000 0.413 239 Q N 1.053 120.669 119.800 -0.306 0.000 2.123 239 Q HA -0.228 4.118 4.340 0.010 0.000 0.199 239 Q C 2.294 178.078 176.000 -0.360 0.000 0.966 239 Q CA 1.153 56.781 55.803 -0.292 0.000 0.845 239 Q CB -0.012 28.621 28.738 -0.175 0.000 0.907 239 Q HN 0.190 nan 8.270 nan 0.000 0.439 240 K N 0.195 120.364 120.400 -0.384 0.000 2.160 240 K HA -0.150 4.176 4.320 0.010 0.000 0.206 240 K C 1.722 178.019 176.600 -0.506 0.000 1.047 240 K CA 1.407 57.459 56.287 -0.393 0.000 0.930 240 K CB -0.110 32.172 32.500 -0.363 0.000 0.720 240 K HN 0.208 nan 8.250 nan 0.000 0.450 241 V N 0.743 120.244 119.914 -0.687 0.000 2.374 241 V HA -0.127 3.999 4.120 0.010 0.000 0.241 241 V C 2.436 178.166 176.094 -0.606 0.000 1.034 241 V CA 0.943 62.814 62.300 -0.714 0.000 1.037 241 V CB -0.249 30.975 31.823 -0.998 0.000 0.682 241 V HN 0.145 nan 8.190 nan 0.000 0.463 242 I N 0.675 120.806 120.570 -0.731 0.000 2.052 242 I HA -0.317 3.859 4.170 0.010 0.000 0.235 242 I C 2.398 178.353 176.117 -0.270 0.000 1.046 242 I CA 2.129 63.051 61.300 -0.630 0.000 1.308 242 I CB -0.661 36.904 38.000 -0.724 0.000 1.031 242 I HN 0.311 nan 8.210 nan 0.000 0.395 243 D N 0.190 120.429 120.400 -0.268 0.000 2.170 243 D HA -0.292 4.354 4.640 0.010 0.000 0.193 243 D C 2.050 178.195 176.300 -0.257 0.000 1.004 243 D CA 1.505 55.382 54.000 -0.205 0.000 0.860 243 D CB -0.401 40.277 40.800 -0.203 0.000 0.931 243 D HN 0.307 nan 8.370 nan 0.000 0.448 244 Q N -1.391 118.158 119.800 -0.418 0.000 2.119 244 Q HA -0.044 4.302 4.340 0.010 0.000 0.201 244 Q C 1.004 176.525 176.000 -0.798 0.000 0.972 244 Q CA 1.281 56.653 55.803 -0.719 0.000 0.847 244 Q CB -0.008 28.115 28.738 -1.025 0.000 0.903 244 Q HN 0.326 nan 8.270 nan 0.000 0.433 245 F N -2.220 117.662 119.950 -0.112 0.000 2.871 245 F HA 0.416 4.949 4.527 0.010 0.000 0.344 245 F C 1.120 177.062 175.800 0.236 0.000 1.078 245 F CA -0.068 57.945 58.000 0.021 0.000 1.149 245 F CB -0.319 38.608 39.000 -0.121 0.000 1.087 245 F HN -0.014 nan 8.300 nan 0.000 0.557 246 G N 0.000 109.055 108.800 0.424 0.000 5.446 246 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 246 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 246 G CA 0.000 45.404 45.100 0.507 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925