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 2v3h_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 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 0.000 176.143 176.117 0.043 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 38.009 38.000 0.015 0.000 1.214 17 V N 5.884 125.828 119.914 0.051 0.000 2.439 17 V HA 0.432 4.513 4.120 -0.065 0.000 0.282 17 V C 0.820 176.943 176.094 0.049 0.000 1.039 17 V CA -0.255 62.072 62.300 0.046 0.000 0.913 17 V CB 1.272 33.122 31.823 0.045 0.000 0.983 17 V HN 0.857 nan 8.190 nan 0.000 0.460 18 E N 1.774 121.998 120.200 0.038 0.000 2.637 18 E HA -0.178 4.133 4.350 -0.065 0.000 0.265 18 E C 0.526 177.151 176.600 0.042 0.000 1.073 18 E CA 0.964 57.386 56.400 0.037 0.000 0.778 18 E CB -1.157 28.567 29.700 0.041 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.086 108.734 108.800 0.033 0.000 2.736 19 G HA2 0.711 4.633 3.960 -0.065 0.000 0.229 19 G HA3 0.711 4.633 3.960 -0.065 0.000 0.229 19 G C -0.085 174.823 174.900 0.013 0.000 1.380 19 G CA 0.376 45.491 45.100 0.026 0.000 1.040 19 G HN 0.384 nan 8.290 nan 0.000 0.568 20 S N -1.190 114.510 115.700 0.001 0.000 2.618 20 S HA 0.482 4.913 4.470 -0.065 0.000 0.277 20 S C -1.685 172.905 174.600 -0.016 0.000 1.138 20 S CA -0.824 57.375 58.200 -0.002 0.000 0.844 20 S CB 2.017 65.220 63.200 0.005 0.000 1.127 20 S HN 0.340 nan 8.310 nan 0.000 0.474 21 D N 1.905 122.302 120.400 -0.005 0.000 2.458 21 D HA 0.463 5.064 4.640 -0.065 0.000 0.243 21 D C 0.664 176.970 176.300 0.011 0.000 1.146 21 D CA 0.521 54.520 54.000 -0.001 0.000 0.877 21 D CB 0.765 41.587 40.800 0.037 0.000 1.176 21 D HN 0.880 nan 8.370 nan 0.000 0.461 22 A N 3.128 125.950 122.820 0.003 0.000 2.483 22 A HA 0.068 4.350 4.320 -0.065 0.000 0.238 22 A C 0.593 178.233 177.584 0.093 0.000 1.070 22 A CA -0.097 51.949 52.037 0.016 0.000 0.770 22 A CB 0.149 19.135 19.000 -0.023 0.000 1.008 22 A HN 0.550 nan 8.150 nan 0.000 0.497 23 E N 0.756 120.953 120.200 -0.005 0.000 2.374 23 E HA 0.217 4.529 4.350 -0.065 0.000 0.260 23 E C -0.133 176.401 176.600 -0.110 0.000 1.101 23 E CA -0.640 55.731 56.400 -0.048 0.000 0.907 23 E CB 0.489 30.153 29.700 -0.061 0.000 1.014 23 E HN 0.480 nan 8.360 nan 0.000 0.427 24 I N 1.977 122.434 120.570 -0.188 0.000 2.752 24 I HA -0.046 4.085 4.170 -0.065 0.000 0.289 24 I C 1.547 177.600 176.117 -0.107 0.000 1.197 24 I CA 0.999 62.177 61.300 -0.203 0.000 1.432 24 I CB -0.676 37.228 38.000 -0.160 0.000 1.359 24 I HN 0.911 nan 8.210 nan 0.000 0.571 25 G N 5.450 114.209 108.800 -0.067 0.000 2.166 25 G HA2 -0.366 3.555 3.960 -0.065 0.000 0.260 25 G HA3 -0.366 3.555 3.960 -0.065 0.000 0.260 25 G C 1.043 175.774 174.900 -0.281 0.000 0.986 25 G CA 0.713 45.726 45.100 -0.145 0.000 0.683 25 G HN 0.644 nan 8.290 nan 0.000 0.527 26 M N -0.194 119.247 119.600 -0.265 0.000 2.229 26 M HA 0.137 4.578 4.480 -0.065 0.000 0.264 26 M C 1.495 177.432 176.300 -0.605 0.000 1.063 26 M CA 1.967 57.059 55.300 -0.347 0.000 1.114 26 M CB 0.211 32.669 32.600 -0.237 0.000 1.387 26 M HN 0.318 nan 8.290 nan 0.000 0.420 27 S N 0.180 115.491 115.700 -0.648 0.000 2.235 27 S HA 0.328 4.759 4.470 -0.065 0.000 0.152 27 S C -1.976 171.999 174.600 -1.041 0.000 1.649 27 S CA -1.285 56.305 58.200 -1.017 0.000 1.277 27 S CB 0.561 63.422 63.200 -0.566 0.000 1.299 27 S HN 0.223 nan 8.310 nan 0.000 0.388 28 P HA 0.049 nan 4.420 nan 0.000 0.237 28 P C 0.729 177.843 177.300 -0.311 0.000 1.178 28 P CA 0.279 63.048 63.100 -0.552 0.000 0.766 28 P CB -0.292 31.154 31.700 -0.424 0.000 0.876 29 W N -0.788 120.496 121.300 -0.026 0.000 3.139 29 W HA 0.365 4.991 4.660 -0.056 0.000 0.260 29 W C 0.652 177.198 176.519 0.045 0.000 1.312 29 W CA -0.617 56.728 57.345 0.001 0.000 1.606 29 W CB -1.511 27.941 29.460 -0.013 0.000 1.118 29 W HN -0.146 nan 8.180 nan 0.000 0.675 30 Q N 2.050 121.871 119.800 0.036 0.000 2.274 30 Q HA 0.248 4.550 4.340 -0.065 0.000 0.280 30 Q C -0.681 175.465 176.000 0.244 0.000 1.047 30 Q CA 0.354 56.233 55.803 0.126 0.000 0.907 30 Q CB 0.785 29.498 28.738 -0.042 0.000 1.171 30 Q HN 0.117 nan 8.270 nan 0.000 0.381 31 V N 5.479 125.571 119.914 0.296 0.000 2.680 31 V HA 0.435 4.516 4.120 -0.065 0.000 0.309 31 V C -0.347 175.979 176.094 0.386 0.000 1.052 31 V CA -0.873 61.605 62.300 0.297 0.000 0.908 31 V CB 1.895 33.855 31.823 0.227 0.000 1.001 31 V HN 0.906 nan 8.190 nan 0.000 0.431 32 M N 5.146 124.911 119.600 0.275 0.000 2.129 32 M HA 0.542 4.983 4.480 -0.065 0.000 0.348 32 M C -1.413 174.971 176.300 0.140 0.000 1.116 32 M CA -0.527 54.876 55.300 0.171 0.000 1.022 32 M CB 0.898 33.351 32.600 -0.245 0.000 1.599 32 M HN 0.532 nan 8.290 nan 0.000 0.449 33 L N 5.763 127.086 121.223 0.167 0.000 2.281 33 L HA 0.396 4.697 4.340 -0.065 0.000 0.285 33 L C -1.092 175.884 176.870 0.177 0.000 1.074 33 L CA -0.218 54.709 54.840 0.145 0.000 0.817 33 L CB 0.482 42.605 42.059 0.106 0.000 1.168 33 L HN 0.659 nan 8.230 nan 0.000 0.434 34 F N 4.401 124.342 119.950 -0.015 0.000 2.499 34 F HA 0.447 4.946 4.527 -0.046 0.000 0.333 34 F C 0.408 176.191 175.800 -0.028 0.000 1.138 34 F CA -0.667 57.312 58.000 -0.036 0.000 0.945 34 F CB 1.094 40.060 39.000 -0.057 0.000 1.181 34 F HN 0.422 nan 8.300 nan 0.000 0.435 35 R N 2.027 122.236 120.500 -0.485 0.000 2.896 35 R HA 0.239 4.540 4.340 -0.065 0.000 0.258 35 R C -0.044 175.941 176.300 -0.525 0.000 1.240 35 R CA -0.205 55.661 56.100 -0.390 0.000 1.109 35 R CB 0.487 30.600 30.300 -0.310 0.000 1.081 35 R HN 0.635 nan 8.270 nan 0.000 0.562 36 S N 1.830 117.444 115.700 -0.144 0.000 2.670 36 S HA 0.072 4.503 4.470 -0.065 0.000 0.308 36 S C -1.880 172.656 174.600 -0.106 0.000 1.232 36 S CA -1.378 56.758 58.200 -0.107 0.000 1.126 36 S CB 0.005 63.164 63.200 -0.069 0.000 0.897 36 S HN 0.312 nan 8.310 nan 0.000 0.508 37 P HA 0.080 nan 4.420 nan 0.000 0.272 37 P C -0.684 176.491 177.300 -0.208 0.000 1.230 37 P CA -0.360 62.669 63.100 -0.118 0.000 0.788 37 P CB 0.397 32.044 31.700 -0.089 0.000 0.949 38 Q N 1.528 121.204 119.800 -0.207 0.000 2.244 38 Q HA 0.082 4.383 4.340 -0.065 0.000 0.278 38 Q C 0.422 176.213 176.000 -0.348 0.000 1.093 38 Q CA 0.826 56.401 55.803 -0.379 0.000 0.916 38 Q CB 0.164 28.873 28.738 -0.047 0.000 1.159 38 Q HN 0.528 nan 8.270 nan 0.000 0.384 39 E N 1.475 121.315 120.200 -0.600 0.000 2.409 39 E HA 0.282 4.593 4.350 -0.065 0.000 0.280 39 E C -1.509 174.948 176.600 -0.238 0.000 1.079 39 E CA -1.009 55.233 56.400 -0.263 0.000 0.840 39 E CB 0.593 30.203 29.700 -0.151 0.000 1.309 39 E HN 0.302 nan 8.360 nan 0.000 0.447 40 L N 2.327 123.544 121.223 -0.009 0.000 2.410 40 L HA 0.170 4.471 4.340 -0.065 0.000 0.273 40 L C -0.028 176.855 176.870 0.021 0.000 1.144 40 L CA 0.155 55.035 54.840 0.067 0.000 0.863 40 L CB 0.317 42.439 42.059 0.104 0.000 1.140 40 L HN 0.794 nan 8.230 nan 0.000 0.463 41 L N 3.859 125.098 121.223 0.027 0.000 2.221 41 L HA 0.171 4.472 4.340 -0.065 0.000 0.202 41 L C 0.393 177.294 176.870 0.052 0.000 1.074 41 L CA 0.350 55.200 54.840 0.016 0.000 0.795 41 L CB 0.193 42.248 42.059 -0.007 0.000 0.960 41 L HN 0.693 nan 8.230 nan 0.000 0.458 42 c N -2.419 116.238 118.600 0.094 0.000 3.034 42 c HA 0.462 4.993 4.570 -0.065 0.000 0.336 42 c C 0.348 174.546 174.090 0.179 0.000 1.304 42 c CA -1.095 55.299 56.329 0.108 0.000 1.197 42 c CB 0.700 43.232 42.510 0.037 0.000 1.373 42 c HN 0.453 nan 8.230 nan 0.000 0.459 43 G N 0.224 109.139 108.800 0.192 0.000 2.557 43 G HA2 0.896 4.817 3.960 -0.065 0.000 0.292 43 G HA3 0.896 4.817 3.960 -0.065 0.000 0.292 43 G C -0.449 174.567 174.900 0.193 0.000 1.237 43 G CA 0.486 45.729 45.100 0.239 0.000 0.978 43 G HN 1.907 nan 8.290 nan 0.000 0.498 44 A N -1.224 121.727 122.820 0.218 0.000 2.456 44 A HA 0.793 5.074 4.320 -0.065 0.000 0.294 44 A C -0.471 177.252 177.584 0.231 0.000 1.057 44 A CA 0.192 52.352 52.037 0.205 0.000 0.623 44 A CB 0.780 19.893 19.000 0.188 0.000 1.338 44 A HN 2.166 nan 8.150 nan 0.000 0.464 45 S N -0.691 115.147 115.700 0.230 0.000 2.546 45 S HA 0.686 5.117 4.470 -0.065 0.000 0.274 45 S C -1.301 173.444 174.600 0.241 0.000 1.121 45 S CA -0.590 57.764 58.200 0.256 0.000 0.887 45 S CB 1.447 64.791 63.200 0.241 0.000 1.094 45 S HN 1.866 nan 8.310 nan 0.000 0.474 46 L N 3.087 124.466 121.223 0.261 0.000 2.281 46 L HA 0.552 4.853 4.340 -0.065 0.000 0.285 46 L C 0.544 177.525 176.870 0.185 0.000 1.074 46 L CA -0.332 54.644 54.840 0.226 0.000 0.817 46 L CB 0.449 42.635 42.059 0.211 0.000 1.168 46 L HN 0.869 nan 8.230 nan 0.000 0.434 47 I N 0.907 121.592 120.570 0.192 0.000 4.181 47 I HA 0.401 4.532 4.170 -0.065 0.000 0.331 47 I C 0.363 176.573 176.117 0.155 0.000 1.312 47 I CA 0.256 61.640 61.300 0.139 0.000 1.146 47 I CB 0.145 38.224 38.000 0.131 0.000 1.074 47 I HN 0.590 nan 8.210 nan 0.000 0.402 48 S N 0.502 116.349 115.700 0.245 0.000 2.724 48 S HA 0.202 4.634 4.470 -0.065 0.000 0.278 48 S C -0.046 174.790 174.600 0.394 0.000 1.190 48 S CA 0.034 58.418 58.200 0.307 0.000 0.860 48 S CB 0.894 64.277 63.200 0.304 0.000 1.206 48 S HN 0.253 nan 8.310 nan 0.000 0.507 49 D N -0.069 120.558 120.400 0.379 0.000 2.348 49 D HA 0.027 4.629 4.640 -0.065 0.000 0.216 49 D C 1.165 177.540 176.300 0.124 0.000 0.970 49 D CA 0.573 54.708 54.000 0.226 0.000 0.889 49 D CB -0.077 40.648 40.800 -0.126 0.000 0.912 49 D HN 0.356 nan 8.370 nan 0.000 0.524 50 R N -1.610 118.967 120.500 0.128 0.000 2.521 50 R HA 0.188 4.489 4.340 -0.065 0.000 0.289 50 R C -0.612 175.544 176.300 -0.241 0.000 0.936 50 R CA -0.129 55.925 56.100 -0.076 0.000 1.089 50 R CB 0.354 30.567 30.300 -0.146 0.000 1.348 50 R HN 0.135 nan 8.270 nan 0.000 0.536 51 W N 0.366 121.726 121.300 0.100 0.000 2.702 51 W HA 0.523 5.144 4.660 -0.065 0.000 0.331 51 W C -0.511 176.075 176.519 0.113 0.000 1.049 51 W CA -0.676 56.725 57.345 0.094 0.000 1.230 51 W CB 1.860 31.357 29.460 0.063 0.000 1.408 51 W HN -0.417 nan 8.180 nan 0.000 0.492 52 V N 4.662 124.788 119.914 0.354 0.000 2.656 52 V HA 0.443 4.524 4.120 -0.065 0.000 0.307 52 V C -0.920 175.351 176.094 0.294 0.000 1.051 52 V CA -1.052 61.413 62.300 0.274 0.000 0.893 52 V CB 1.648 33.589 31.823 0.197 0.000 0.999 52 V HN 0.346 nan 8.190 nan 0.000 0.426 53 L N 4.162 125.539 121.223 0.257 0.000 2.322 53 L HA 0.896 5.197 4.340 -0.065 0.000 0.279 53 L C -0.005 176.995 176.870 0.216 0.000 1.036 53 L CA 0.943 55.934 54.840 0.250 0.000 0.807 53 L CB 1.872 44.069 42.059 0.231 0.000 1.226 53 L HN 0.871 nan 8.230 nan 0.000 0.433 54 T N 2.618 117.292 114.554 0.201 0.000 2.645 54 T HA 0.793 5.104 4.350 -0.065 0.000 0.300 54 T C -1.477 173.287 174.700 0.107 0.000 1.210 54 T CA -0.049 62.137 62.100 0.144 0.000 1.034 54 T CB 1.099 70.033 68.868 0.110 0.000 1.537 54 T HN 0.859 nan 8.240 nan 0.000 0.492 55 A N 0.714 123.553 122.820 0.032 0.000 2.309 55 A HA 0.717 4.999 4.320 -0.065 0.000 0.298 55 A C 1.512 179.014 177.584 -0.136 0.000 1.165 55 A CA 0.273 52.299 52.037 -0.019 0.000 0.821 55 A CB 0.299 19.274 19.000 -0.041 0.000 1.102 55 A HN 1.224 nan 8.150 nan 0.000 0.500 56 A N 1.529 124.210 122.820 -0.233 0.000 1.948 56 A HA -0.220 4.061 4.320 -0.065 0.000 0.220 56 A C 1.820 179.168 177.584 -0.392 0.000 1.177 56 A CA 1.980 53.727 52.037 -0.483 0.000 0.636 56 A CB -1.040 17.256 19.000 -1.173 0.000 0.815 56 A HN 1.128 nan 8.150 nan 0.000 0.449 57 H N -1.822 117.122 119.070 -0.210 0.000 2.545 57 H HA -0.046 4.471 4.556 -0.064 0.000 0.282 57 H C 1.721 177.067 175.328 0.031 0.000 1.020 57 H CA 1.268 57.344 56.048 0.046 0.000 1.243 57 H CB -0.733 29.149 29.762 0.199 0.000 1.377 57 H HN 0.426 nan 8.280 nan 0.000 0.581 58 c N 1.123 119.464 118.600 -0.433 0.000 2.448 58 c HA 0.187 4.718 4.570 -0.065 0.000 0.280 58 c C 1.438 175.464 174.090 -0.107 0.000 1.398 58 c CA 0.012 56.179 56.329 -0.271 0.000 1.774 58 c CB -0.749 41.634 42.510 -0.211 0.000 1.888 58 c HN 0.362 nan 8.230 nan 0.000 0.519 59 L N -0.940 120.228 121.223 -0.091 0.000 2.303 59 L HA 0.431 4.732 4.340 -0.065 0.000 0.266 59 L C 0.321 177.167 176.870 -0.040 0.000 1.011 59 L CA -0.089 54.718 54.840 -0.054 0.000 0.818 59 L CB 1.314 43.345 42.059 -0.046 0.000 1.326 59 L HN -0.123 nan 8.230 nan 0.000 0.435 60 T N -1.227 113.300 114.554 -0.046 0.000 2.912 60 T HA 0.155 4.466 4.350 -0.065 0.000 0.280 60 T C 0.831 175.502 174.700 -0.048 0.000 0.989 60 T CA -0.317 61.754 62.100 -0.049 0.000 0.995 60 T CB 1.216 70.056 68.868 -0.047 0.000 1.077 60 T HN 0.638 nan 8.240 nan 0.000 0.531 61 E N 1.248 121.414 120.200 -0.057 0.000 2.130 61 E HA -0.131 4.180 4.350 -0.065 0.000 0.196 61 E C 1.779 178.356 176.600 -0.038 0.000 0.998 61 E CA 1.835 58.203 56.400 -0.053 0.000 0.806 61 E CB -0.223 29.435 29.700 -0.071 0.000 0.738 61 E HN 0.634 nan 8.360 nan 0.000 0.459 62 N N 0.190 118.867 118.700 -0.038 0.000 2.515 62 N HA -0.074 4.627 4.740 -0.065 0.000 0.185 62 N C 0.502 175.995 175.510 -0.029 0.000 1.109 62 N CA 0.338 53.369 53.050 -0.030 0.000 0.903 62 N CB 0.225 38.694 38.487 -0.030 0.000 0.969 62 N HN 0.098 nan 8.380 nan 0.000 0.450 63 D N 0.522 120.902 120.400 -0.034 0.000 2.277 63 D HA 0.041 4.642 4.640 -0.065 0.000 0.208 63 D C 0.527 176.801 176.300 -0.042 0.000 0.962 63 D CA 0.648 54.623 54.000 -0.042 0.000 0.865 63 D CB 0.293 41.065 40.800 -0.047 0.000 0.939 63 D HN 0.324 nan 8.370 nan 0.000 0.510 64 L N -2.584 118.626 121.223 -0.022 0.000 2.341 64 L HA 0.618 4.919 4.340 -0.065 0.000 0.254 64 L C -1.025 175.869 176.870 0.040 0.000 1.040 64 L CA -1.139 53.702 54.840 0.001 0.000 0.837 64 L CB 1.888 43.948 42.059 0.002 0.000 1.425 64 L HN -0.349 nan 8.230 nan 0.000 0.414 65 L N 0.778 122.061 121.223 0.099 0.000 2.333 65 L HA 0.727 5.028 4.340 -0.065 0.000 0.263 65 L C -0.858 176.084 176.870 0.120 0.000 1.014 65 L CA -1.154 53.752 54.840 0.111 0.000 0.820 65 L CB 2.458 44.610 42.059 0.156 0.000 1.352 65 L HN 0.387 nan 8.230 nan 0.000 0.421 66 V N 1.907 121.872 119.914 0.084 0.000 2.398 66 V HA 0.476 4.557 4.120 -0.065 0.000 0.286 66 V C -0.352 175.777 176.094 0.058 0.000 1.026 66 V CA -0.518 61.833 62.300 0.084 0.000 0.868 66 V CB 1.624 33.495 31.823 0.081 0.000 0.982 66 V HN 0.652 nan 8.190 nan 0.000 0.443 67 R N 5.899 126.422 120.500 0.038 0.000 2.393 67 R HA 0.730 5.031 4.340 -0.065 0.000 0.315 67 R C -1.246 175.075 176.300 0.035 0.000 0.952 67 R CA -0.496 55.594 56.100 -0.017 0.000 0.842 67 R CB 1.882 32.089 30.300 -0.156 0.000 1.163 67 R HN 0.574 nan 8.270 nan 0.000 0.450 68 I N 0.386 120.990 120.570 0.057 0.000 2.569 68 I HA 0.457 4.588 4.170 -0.065 0.000 0.296 68 I C 0.907 177.080 176.117 0.095 0.000 1.028 68 I CA -0.709 60.656 61.300 0.109 0.000 1.082 68 I CB 2.221 40.298 38.000 0.129 0.000 1.264 68 I HN 0.873 nan 8.210 nan 0.000 0.429 69 G N 3.156 112.031 108.800 0.125 0.000 2.136 69 G HA2 -0.217 3.704 3.960 -0.065 0.000 0.242 69 G HA3 -0.217 3.704 3.960 -0.065 0.000 0.242 69 G C 0.074 175.026 174.900 0.087 0.000 0.989 69 G CA -0.326 44.848 45.100 0.123 0.000 0.682 69 G HN 0.587 nan 8.290 nan 0.000 0.522 70 K N -1.084 119.404 120.400 0.146 0.000 2.154 70 K HA 0.555 4.836 4.320 -0.065 0.000 0.264 70 K C 0.790 177.611 176.600 0.368 0.000 1.008 70 K CA -0.224 56.154 56.287 0.152 0.000 0.937 70 K CB 1.133 33.624 32.500 -0.014 0.000 1.002 70 K HN 0.358 nan 8.250 nan 0.000 0.469 71 H N -0.104 119.069 119.070 0.171 0.000 2.143 71 H HA 0.113 4.617 4.556 -0.087 0.000 0.238 71 H C 0.144 175.664 175.328 0.319 0.000 0.914 71 H CA 0.269 56.446 56.048 0.215 0.000 1.154 71 H CB 0.261 30.049 29.762 0.043 0.000 1.359 71 H HN 0.477 nan 8.280 nan 0.000 0.493 72 S N 0.957 116.707 115.700 0.082 0.000 2.549 72 S HA 0.033 4.464 4.470 -0.065 0.000 0.286 72 S C 1.508 176.060 174.600 -0.080 0.000 1.314 72 S CA -0.079 58.118 58.200 -0.005 0.000 1.062 72 S CB 0.579 63.767 63.200 -0.020 0.000 0.865 72 S HN 0.544 nan 8.310 nan 0.000 0.498 73 R N 2.128 122.581 120.500 -0.078 0.000 2.070 73 R HA -0.097 4.205 4.340 -0.065 0.000 0.232 73 R C 2.092 178.211 176.300 -0.301 0.000 1.138 73 R CA 2.301 58.187 56.100 -0.357 0.000 0.936 73 R CB -0.801 29.472 30.300 -0.046 0.000 0.839 73 R HN 0.867 nan 8.270 nan 0.000 0.429 74 T N -1.983 112.487 114.554 -0.139 0.000 3.037 74 T HA 0.194 4.505 4.350 -0.065 0.000 0.252 74 T C 0.728 175.376 174.700 -0.086 0.000 1.073 74 T CA -0.278 61.767 62.100 -0.092 0.000 1.091 74 T CB 0.090 68.942 68.868 -0.028 0.000 0.935 74 T HN 0.123 nan 8.240 nan 0.000 0.488 75 R N 0.522 120.971 120.500 -0.085 0.000 2.459 75 R HA 0.487 4.788 4.340 -0.065 0.000 0.281 75 R C -0.245 176.013 176.300 -0.069 0.000 1.050 75 R CA -0.794 55.274 56.100 -0.054 0.000 1.055 75 R CB 0.600 30.873 30.300 -0.046 0.000 1.045 75 R HN 0.279 nan 8.270 nan 0.000 0.495 76 Y N 1.646 121.870 120.300 -0.127 0.000 2.433 76 Y HA 0.299 4.826 4.550 -0.039 0.000 0.411 76 Y C -0.118 175.716 175.900 -0.110 0.000 1.383 76 Y CA -0.485 57.531 58.100 -0.140 0.000 1.896 76 Y CB 0.685 39.075 38.460 -0.117 0.000 1.750 76 Y HN 0.487 nan 8.280 nan 0.000 0.627 77 R N 1.030 121.072 120.500 -0.762 0.000 2.633 77 R HA 0.195 4.496 4.340 -0.065 0.000 0.256 77 R C -1.049 175.094 176.300 -0.262 0.000 1.131 77 R CA -0.164 55.664 56.100 -0.454 0.000 0.994 77 R CB 0.454 30.667 30.300 -0.145 0.000 1.261 77 R HN 0.840 nan 8.270 nan 0.000 0.446 78 N N 1.960 120.563 118.700 -0.162 0.000 2.909 78 N HA -0.214 4.487 4.740 -0.065 0.000 0.242 78 N C 0.066 175.508 175.510 -0.115 0.000 0.975 78 N CA 2.064 55.060 53.050 -0.090 0.000 0.921 78 N CB -1.132 37.318 38.487 -0.061 0.000 1.112 78 N HN 0.643 nan 8.380 nan 0.000 0.581 79 I N -0.468 119.980 120.570 -0.203 0.000 3.669 79 I HA 0.033 4.164 4.170 -0.065 0.000 0.255 79 I C 0.851 176.877 176.117 -0.152 0.000 1.144 79 I CA -0.215 60.931 61.300 -0.256 0.000 1.447 79 I CB 0.106 37.819 38.000 -0.478 0.000 1.622 79 I HN 0.109 nan 8.210 nan 0.000 0.435 80 E N 3.058 123.136 120.200 -0.203 0.000 2.374 80 E HA 0.291 4.603 4.350 -0.065 0.000 0.260 80 E C -0.825 175.755 176.600 -0.033 0.000 1.101 80 E CA -0.495 55.840 56.400 -0.109 0.000 0.907 80 E CB 0.922 30.529 29.700 -0.155 0.000 1.014 80 E HN -0.081 nan 8.360 nan 0.000 0.427 81 K N 2.231 122.646 120.400 0.025 0.000 2.324 81 K HA 0.473 4.754 4.320 -0.065 0.000 0.253 81 K C -0.682 175.951 176.600 0.055 0.000 0.932 81 K CA -0.692 55.629 56.287 0.057 0.000 0.799 81 K CB 1.698 34.243 32.500 0.074 0.000 1.154 81 K HN 0.567 nan 8.250 nan 0.000 0.425 82 I N 1.617 122.222 120.570 0.059 0.000 2.354 82 I HA 0.271 4.402 4.170 -0.065 0.000 0.292 82 I C -0.123 176.015 176.117 0.035 0.000 0.989 82 I CA -0.447 60.877 61.300 0.040 0.000 1.188 82 I CB 1.731 39.750 38.000 0.031 0.000 1.342 82 I HN 0.310 nan 8.210 nan 0.000 0.457 83 S N 6.678 122.400 115.700 0.036 0.000 2.536 83 S HA 0.656 5.087 4.470 -0.065 0.000 0.298 83 S C -0.373 174.239 174.600 0.021 0.000 1.083 83 S CA -0.795 57.420 58.200 0.026 0.000 0.995 83 S CB 2.035 65.253 63.200 0.031 0.000 1.058 83 S HN 0.452 nan 8.310 nan 0.000 0.488 84 M N 2.192 121.795 119.600 0.004 0.000 2.444 84 M HA 0.469 4.910 4.480 -0.065 0.000 0.319 84 M C -0.841 175.447 176.300 -0.020 0.000 1.183 84 M CA -0.522 54.777 55.300 -0.003 0.000 1.032 84 M CB 0.704 33.298 32.600 -0.009 0.000 1.569 84 M HN 0.367 nan 8.290 nan 0.000 0.468 85 L N 1.385 122.594 121.223 -0.024 0.000 2.290 85 L HA 0.210 4.511 4.340 -0.065 0.000 0.284 85 L C 1.136 177.967 176.870 -0.066 0.000 1.078 85 L CA -0.046 54.767 54.840 -0.046 0.000 0.815 85 L CB 0.955 42.992 42.059 -0.036 0.000 1.162 85 L HN 0.858 nan 8.230 nan 0.000 0.435 86 E N 2.542 122.685 120.200 -0.094 0.000 2.060 86 E HA -0.057 4.254 4.350 -0.065 0.000 0.189 86 E C 0.074 176.602 176.600 -0.121 0.000 0.974 86 E CA 0.817 57.158 56.400 -0.097 0.000 0.808 86 E CB 0.601 30.237 29.700 -0.107 0.000 0.768 86 E HN 0.430 nan 8.360 nan 0.000 0.453 87 K N -0.055 120.251 120.400 -0.157 0.000 2.557 87 K HA 0.378 4.659 4.320 -0.065 0.000 0.261 87 K C -1.826 174.598 176.600 -0.292 0.000 0.932 87 K CA -0.344 55.776 56.287 -0.279 0.000 0.829 87 K CB 1.330 33.599 32.500 -0.385 0.000 1.358 87 K HN 0.010 nan 8.250 nan 0.000 0.430 88 I N 3.848 124.206 120.570 -0.354 0.000 2.437 88 I HA 0.411 4.543 4.170 -0.065 0.000 0.298 88 I C -0.891 174.986 176.117 -0.401 0.000 0.984 88 I CA -0.756 60.427 61.300 -0.196 0.000 1.214 88 I CB 1.054 39.002 38.000 -0.087 0.000 1.365 88 I HN 0.525 nan 8.210 nan 0.000 0.469 89 Y N 5.992 126.381 120.300 0.149 0.000 2.349 89 Y HA 0.522 5.032 4.550 -0.066 0.000 0.324 89 Y C -0.320 175.808 175.900 0.381 0.000 1.005 89 Y CA -0.543 57.692 58.100 0.225 0.000 1.240 89 Y CB 1.123 39.712 38.460 0.215 0.000 1.117 89 Y HN 0.295 nan 8.280 nan 0.000 0.463 90 I N 3.194 123.993 120.570 0.381 0.000 2.428 90 I HA 0.174 4.305 4.170 -0.065 0.000 0.296 90 I C 0.436 176.675 176.117 0.203 0.000 0.985 90 I CA -0.871 60.574 61.300 0.242 0.000 1.260 90 I CB 0.723 38.797 38.000 0.123 0.000 1.389 90 I HN 0.584 nan 8.210 nan 0.000 0.484 91 H N 8.346 127.227 119.070 -0.314 0.000 3.034 91 H HA 0.022 4.539 4.556 -0.065 0.000 0.324 91 H C -1.646 173.596 175.328 -0.144 0.000 1.015 91 H CA -1.077 54.544 56.048 -0.711 0.000 1.429 91 H CB 1.252 30.478 29.762 -0.894 0.000 1.429 91 H HN 0.365 nan 8.280 nan 0.000 0.585 92 P HA -0.069 nan 4.420 nan 0.000 0.226 92 P C 0.450 177.880 177.300 0.217 0.000 1.153 92 P CA 1.125 64.323 63.100 0.162 0.000 0.777 92 P CB 0.296 32.070 31.700 0.122 0.000 0.794 93 R N -1.622 119.096 120.500 0.363 0.000 2.546 93 R HA 0.128 4.429 4.340 -0.065 0.000 0.320 93 R C 0.205 176.518 176.300 0.022 0.000 1.021 93 R CA -0.717 55.465 56.100 0.137 0.000 1.088 93 R CB -0.432 29.919 30.300 0.085 0.000 1.278 93 R HN 0.110 nan 8.270 nan 0.000 0.557 94 Y N 2.501 122.782 120.300 -0.031 0.000 2.802 94 Y HA -0.104 4.407 4.550 -0.064 0.000 0.333 94 Y C -0.003 175.878 175.900 -0.032 0.000 1.244 94 Y CA -0.376 57.700 58.100 -0.039 0.000 1.558 94 Y CB 0.045 38.544 38.460 0.066 0.000 1.233 94 Y HN -0.065 nan 8.280 nan 0.000 0.547 95 N N 8.707 127.174 118.700 -0.389 0.000 2.801 95 N HA 0.048 4.749 4.740 -0.065 0.000 0.235 95 N C -0.530 174.574 175.510 -0.676 0.000 1.069 95 N CA -0.676 52.048 53.050 -0.543 0.000 0.946 95 N CB -0.186 38.099 38.487 -0.336 0.000 1.212 95 N HN 0.784 nan 8.380 nan 0.000 0.509 96 W N 3.838 124.624 121.300 -0.857 0.000 2.564 96 W HA 0.216 4.837 4.660 -0.064 0.000 0.447 96 W C 0.879 177.201 176.519 -0.328 0.000 0.701 96 W CA -0.657 56.311 57.345 -0.628 0.000 2.223 96 W CB -0.805 28.320 29.460 -0.558 0.000 0.990 96 W HN 0.549 nan 8.180 nan 0.000 0.698 97 E N 3.303 123.309 120.200 -0.323 0.000 2.241 97 E HA -0.381 3.930 4.350 -0.065 0.000 0.244 97 E C 1.221 177.627 176.600 -0.323 0.000 1.070 97 E CA 3.223 59.457 56.400 -0.277 0.000 0.998 97 E CB -0.297 29.248 29.700 -0.259 0.000 0.879 97 E HN 0.418 nan 8.360 nan 0.000 0.501 98 N N -0.614 117.878 118.700 -0.347 0.000 2.160 98 N HA 0.068 4.769 4.740 -0.065 0.000 0.226 98 N C 0.154 175.394 175.510 -0.451 0.000 1.256 98 N CA 0.391 53.158 53.050 -0.472 0.000 0.890 98 N CB 0.125 38.387 38.487 -0.375 0.000 1.116 98 N HN 0.421 nan 8.380 nan 0.000 0.517 99 L N -0.154 120.903 121.223 -0.277 0.000 3.717 99 L HA -0.224 4.077 4.340 -0.065 0.000 0.411 99 L C -0.596 176.306 176.870 0.054 0.000 1.233 99 L CA 0.556 55.368 54.840 -0.047 0.000 0.917 99 L CB -1.963 40.101 42.059 0.007 0.000 1.902 99 L HN 0.207 nan 8.230 nan 0.000 0.894 100 D N 1.556 121.928 120.400 -0.046 0.000 2.455 100 D HA 0.186 4.787 4.640 -0.065 0.000 0.241 100 D C 0.967 177.274 176.300 0.011 0.000 1.138 100 D CA 0.448 54.437 54.000 -0.018 0.000 0.877 100 D CB 0.430 41.178 40.800 -0.087 0.000 1.187 100 D HN 0.224 nan 8.370 nan 0.000 0.451 101 R N 1.667 122.156 120.500 -0.017 0.000 3.332 101 R HA -0.205 4.096 4.340 -0.065 0.000 0.263 101 R C -0.773 175.543 176.300 0.026 0.000 1.053 101 R CA 0.424 56.444 56.100 -0.134 0.000 0.705 101 R CB -1.654 28.353 30.300 -0.488 0.000 1.166 101 R HN 0.435 nan 8.270 nan 0.000 0.427 102 D N 1.402 121.884 120.400 0.137 0.000 2.498 102 D HA 0.334 4.935 4.640 -0.065 0.000 0.229 102 D C -0.211 176.106 176.300 0.029 0.000 1.188 102 D CA 0.257 54.345 54.000 0.147 0.000 1.028 102 D CB 0.139 41.107 40.800 0.281 0.000 1.087 102 D HN 0.384 nan 8.370 nan 0.000 0.510 103 I N 1.246 121.762 120.570 -0.089 0.000 2.722 103 I HA 0.619 4.750 4.170 -0.065 0.000 0.292 103 I C -1.872 174.233 176.117 -0.019 0.000 1.267 103 I CA -0.506 60.794 61.300 -0.001 0.000 1.036 103 I CB 1.638 39.674 38.000 0.061 0.000 1.281 103 I HN 0.289 nan 8.210 nan 0.000 0.423 104 A N 7.157 130.083 122.820 0.176 0.000 2.572 104 A HA 0.830 5.111 4.320 -0.065 0.000 0.295 104 A C -2.085 175.767 177.584 0.447 0.000 1.072 104 A CA -0.514 51.719 52.037 0.327 0.000 0.691 104 A CB 1.731 20.815 19.000 0.140 0.000 1.291 104 A HN 0.623 nan 8.150 nan 0.000 0.404 105 L N 1.061 122.623 121.223 0.566 0.000 2.330 105 L HA 0.747 5.048 4.340 -0.065 0.000 0.271 105 L C -0.428 176.744 176.870 0.503 0.000 1.013 105 L CA -0.428 54.713 54.840 0.501 0.000 0.816 105 L CB 2.034 44.352 42.059 0.432 0.000 1.287 105 L HN 0.766 nan 8.230 nan 0.000 0.435 106 M N 2.747 122.603 119.600 0.428 0.000 2.263 106 M HA 0.381 4.822 4.480 -0.065 0.000 0.295 106 M C -0.881 175.441 176.300 0.038 0.000 1.028 106 M CA -0.462 54.975 55.300 0.229 0.000 0.921 106 M CB 2.371 35.050 32.600 0.130 0.000 1.601 106 M HN 0.342 nan 8.290 nan 0.000 0.440 107 K N 3.855 124.110 120.400 -0.241 0.000 2.201 107 K HA 0.593 4.874 4.320 -0.065 0.000 0.278 107 K C -1.132 175.253 176.600 -0.357 0.000 1.027 107 K CA -0.433 55.408 56.287 -0.744 0.000 0.909 107 K CB 0.930 32.852 32.500 -0.963 0.000 1.062 107 K HN 0.716 nan 8.250 nan 0.000 0.465 108 L N 4.582 125.614 121.223 -0.319 0.000 2.418 108 L HA 0.169 4.471 4.340 -0.065 0.000 0.265 108 L C 1.492 178.273 176.870 -0.148 0.000 1.143 108 L CA -0.323 54.421 54.840 -0.159 0.000 0.809 108 L CB 0.787 42.792 42.059 -0.090 0.000 1.124 108 L HN 0.688 nan 8.230 nan 0.000 0.456 109 K N 1.058 121.404 120.400 -0.090 0.000 2.209 109 K HA -0.028 4.253 4.320 -0.065 0.000 0.204 109 K C -0.042 176.522 176.600 -0.059 0.000 1.048 109 K CA 1.270 57.515 56.287 -0.069 0.000 0.940 109 K CB 0.075 32.548 32.500 -0.045 0.000 0.729 109 K HN 0.493 nan 8.250 nan 0.000 0.451 110 K N 0.173 120.541 120.400 -0.053 0.000 2.532 110 K HA 0.281 4.563 4.320 -0.065 0.000 0.265 110 K C -2.861 173.714 176.600 -0.042 0.000 0.948 110 K CA -2.080 54.182 56.287 -0.041 0.000 0.842 110 K CB 2.346 34.830 32.500 -0.026 0.000 1.392 110 K HN -0.203 nan 8.250 nan 0.000 0.436 111 P HA -0.002 nan 4.420 nan 0.000 0.268 111 P C -0.430 176.849 177.300 -0.035 0.000 1.205 111 P CA -0.332 62.740 63.100 -0.047 0.000 0.771 111 P CB 0.839 32.496 31.700 -0.072 0.000 0.858 112 V N 2.778 122.690 119.914 -0.004 0.000 2.509 112 V HA 0.467 4.548 4.120 -0.065 0.000 0.284 112 V C 0.188 176.266 176.094 -0.027 0.000 1.047 112 V CA -0.604 61.718 62.300 0.038 0.000 0.952 112 V CB 0.888 32.788 31.823 0.128 0.000 0.988 112 V HN 0.754 nan 8.190 nan 0.000 0.469 113 A N 6.728 129.549 122.820 0.001 0.000 2.409 113 A HA 0.601 4.882 4.320 -0.065 0.000 0.262 113 A C -0.384 177.298 177.584 0.163 0.000 1.113 113 A CA -0.304 51.716 52.037 -0.029 0.000 0.790 113 A CB -0.080 18.923 19.000 0.005 0.000 1.046 113 A HN 0.660 nan 8.150 nan 0.000 0.496 114 F N 1.673 121.658 119.950 0.057 0.000 2.410 114 F HA 0.492 4.978 4.527 -0.067 0.000 0.334 114 F C 1.289 177.135 175.800 0.077 0.000 1.134 114 F CA -0.154 57.894 58.000 0.081 0.000 1.227 114 F CB 0.883 39.940 39.000 0.095 0.000 1.194 114 F HN 0.751 nan 8.300 nan 0.000 0.571 115 S N -0.248 115.613 115.700 0.268 0.000 2.790 115 S HA 0.343 4.775 4.470 -0.065 0.000 0.292 115 S C 0.163 174.732 174.600 -0.052 0.000 1.197 115 S CA -0.771 57.495 58.200 0.110 0.000 0.851 115 S CB 1.283 64.569 63.200 0.144 0.000 1.217 115 S HN 0.343 nan 8.310 nan 0.000 0.526 116 D N 0.042 120.267 120.400 -0.291 0.000 2.221 116 D HA -0.022 4.579 4.640 -0.065 0.000 0.204 116 D C 0.751 176.635 176.300 -0.693 0.000 0.982 116 D CA 1.660 55.297 54.000 -0.604 0.000 0.857 116 D CB -0.308 39.938 40.800 -0.922 0.000 0.934 116 D HN 0.612 nan 8.370 nan 0.000 0.475 117 Y N -0.834 119.446 120.300 -0.033 0.000 2.444 117 Y HA 0.372 4.904 4.550 -0.031 0.000 0.249 117 Y C 0.658 176.532 175.900 -0.043 0.000 1.134 117 Y CA -0.221 57.844 58.100 -0.059 0.000 1.261 117 Y CB 0.825 39.261 38.460 -0.040 0.000 1.143 117 Y HN -0.187 nan 8.280 nan 0.000 0.523 118 I N 0.406 121.030 120.570 0.091 0.000 2.497 118 I HA 0.339 4.470 4.170 -0.065 0.000 0.284 118 I C -1.346 174.803 176.117 0.055 0.000 1.060 118 I CA -0.501 60.867 61.300 0.113 0.000 1.071 118 I CB 1.670 39.794 38.000 0.207 0.000 1.216 118 I HN 0.037 nan 8.210 nan 0.000 0.442 119 H N 7.080 126.040 119.070 -0.183 0.000 3.112 119 H HA 0.420 4.936 4.556 -0.066 0.000 0.347 119 H C -2.948 172.279 175.328 -0.168 0.000 1.188 119 H CA -0.924 54.884 56.048 -0.400 0.000 1.240 119 H CB 3.179 32.817 29.762 -0.208 0.000 1.920 119 H HN 0.204 nan 8.280 nan 0.000 0.535 120 P HA 0.121 nan 4.420 nan 0.000 0.278 120 P C -0.550 176.775 177.300 0.041 0.000 1.238 120 P CA -0.350 62.655 63.100 -0.157 0.000 0.794 120 P CB 1.782 33.332 31.700 -0.250 0.000 0.955 121 V N 2.953 122.823 119.914 -0.073 0.000 2.785 121 V HA 0.166 4.247 4.120 -0.065 0.000 0.300 121 V C 0.064 175.974 176.094 -0.306 0.000 1.062 121 V CA -0.289 61.688 62.300 -0.538 0.000 1.029 121 V CB 0.868 32.079 31.823 -1.021 0.000 1.024 121 V HN 0.700 nan 8.190 nan 0.000 0.477 122 C N 5.741 124.809 119.300 -0.387 0.000 2.534 122 C HA 0.471 4.892 4.460 -0.065 0.000 0.385 122 C C 0.221 175.171 174.990 -0.067 0.000 1.264 122 C CA -0.872 57.980 59.018 -0.277 0.000 2.342 122 C CB -0.109 27.241 27.740 -0.650 0.000 2.564 122 C HN 0.716 nan 8.230 nan 0.000 0.603 123 L N 4.225 125.501 121.223 0.088 0.000 2.325 123 L HA 0.422 4.723 4.340 -0.065 0.000 0.279 123 L C -1.891 175.195 176.870 0.360 0.000 1.054 123 L CA -1.413 53.554 54.840 0.211 0.000 0.804 123 L CB 1.104 43.256 42.059 0.154 0.000 1.200 123 L HN 0.448 nan 8.230 nan 0.000 0.436 124 P HA 0.106 nan 4.420 nan 0.000 0.274 124 P C -1.436 175.959 177.300 0.158 0.000 1.231 124 P CA -0.392 62.795 63.100 0.145 0.000 0.790 124 P CB 0.883 32.607 31.700 0.040 0.000 0.951 125 D N 0.409 120.790 120.400 -0.032 0.000 2.529 125 D HA 0.204 4.805 4.640 -0.065 0.000 0.273 125 D C 1.350 177.333 176.300 -0.530 0.000 1.197 125 D CA -0.791 53.184 54.000 -0.043 0.000 1.070 125 D CB 0.579 41.382 40.800 0.005 0.000 1.134 125 D HN 0.238 nan 8.370 nan 0.000 0.590 126 R N -0.649 119.503 120.500 -0.580 0.000 2.091 126 R HA -0.187 4.114 4.340 -0.065 0.000 0.238 126 R C 1.456 177.405 176.300 -0.585 0.000 1.136 126 R CA 1.595 57.120 56.100 -0.959 0.000 0.959 126 R CB -0.066 30.074 30.300 -0.267 0.000 0.856 126 R HN 0.453 nan 8.270 nan 0.000 0.437 127 E N -0.013 119.980 120.200 -0.346 0.000 2.077 127 E HA -0.058 4.253 4.350 -0.065 0.000 0.193 127 E C 0.249 176.672 176.600 -0.295 0.000 0.989 127 E CA 1.276 57.524 56.400 -0.254 0.000 0.800 127 E CB -0.226 29.372 29.700 -0.170 0.000 0.746 127 E HN 0.210 nan 8.360 nan 0.000 0.452 128 T N 1.723 116.059 114.554 -0.364 0.000 2.758 128 T HA 0.097 4.409 4.350 -0.065 0.000 0.281 128 T C 0.929 175.411 174.700 -0.363 0.000 0.963 128 T CA 0.590 62.432 62.100 -0.430 0.000 1.201 128 T CB 0.029 68.514 68.868 -0.639 0.000 0.906 128 T HN 0.228 nan 8.240 nan 0.000 0.528 129 L N 0.734 121.864 121.223 -0.154 0.000 2.208 129 L HA -0.124 4.177 4.340 -0.065 0.000 0.478 129 L C 0.656 177.405 176.870 -0.203 0.000 0.724 129 L CA 0.301 55.105 54.840 -0.060 0.000 2.975 129 L CB -0.906 41.123 42.059 -0.051 0.000 0.837 129 L HN 0.484 nan 8.230 nan 0.000 0.703 130 L N 3.046 124.084 121.223 -0.307 0.000 2.480 130 L HA 0.300 4.601 4.340 -0.065 0.000 0.243 130 L C 0.123 176.743 176.870 -0.415 0.000 1.315 130 L CA 1.093 55.692 54.840 -0.402 0.000 1.231 130 L CB 0.017 41.803 42.059 -0.454 0.000 1.444 130 L HN 0.276 nan 8.230 nan 0.000 0.409 131 Q N 1.168 120.658 119.800 -0.517 0.000 2.375 131 Q HA 0.520 4.822 4.340 -0.065 0.000 0.271 131 Q C -0.080 175.700 176.000 -0.367 0.000 1.074 131 Q CA -0.760 54.705 55.803 -0.563 0.000 0.808 131 Q CB 2.625 30.721 28.738 -1.069 0.000 1.327 131 Q HN 0.554 nan 8.270 nan 0.000 0.441 132 A N 0.865 123.546 122.820 -0.232 0.000 2.567 132 A HA 0.374 4.656 4.320 -0.065 0.000 0.240 132 A C 1.228 178.796 177.584 -0.028 0.000 1.053 132 A CA 1.287 53.251 52.037 -0.122 0.000 0.755 132 A CB -0.620 18.320 19.000 -0.100 0.000 0.978 132 A HN 1.063 nan 8.150 nan 0.000 0.507 133 G N 0.848 109.661 108.800 0.022 0.000 2.336 133 G HA2 -0.249 3.672 3.960 -0.065 0.000 0.233 133 G HA3 -0.249 3.672 3.960 -0.065 0.000 0.233 133 G C 0.176 175.193 174.900 0.195 0.000 1.053 133 G CA 0.392 45.551 45.100 0.099 0.000 0.625 133 G HN 0.845 nan 8.290 nan 0.000 0.511 134 Y N 2.342 122.606 120.300 -0.060 0.000 2.610 134 Y HA 0.464 4.975 4.550 -0.065 0.000 0.332 134 Y C 1.261 177.141 175.900 -0.034 0.000 1.201 134 Y CA -0.219 57.848 58.100 -0.055 0.000 1.465 134 Y CB 0.507 38.922 38.460 -0.075 0.000 1.283 134 Y HN 0.180 nan 8.280 nan 0.000 0.563 135 K N 2.130 122.569 120.400 0.065 0.000 2.156 135 K HA 0.618 4.899 4.320 -0.065 0.000 0.271 135 K C 0.416 177.003 176.600 -0.021 0.000 0.995 135 K CA -0.516 55.785 56.287 0.023 0.000 0.890 135 K CB 1.388 33.878 32.500 -0.016 0.000 1.073 135 K HN 0.843 nan 8.250 nan 0.000 0.454 136 G N 1.241 109.955 108.800 -0.142 0.000 2.932 136 G HA2 0.520 4.441 3.960 -0.065 0.000 0.283 136 G HA3 0.520 4.441 3.960 -0.065 0.000 0.283 136 G C -1.267 173.252 174.900 -0.635 0.000 1.336 136 G CA -0.635 44.077 45.100 -0.647 0.000 1.056 136 G HN 0.517 nan 8.290 nan 0.000 0.522 137 R N -0.751 119.353 120.500 -0.661 0.000 2.561 137 R HA 0.608 4.909 4.340 -0.065 0.000 0.297 137 R C -1.639 174.499 176.300 -0.271 0.000 0.969 137 R CA -0.411 55.520 56.100 -0.283 0.000 0.879 137 R CB 2.072 32.343 30.300 -0.048 0.000 1.178 137 R HN 0.328 nan 8.270 nan 0.000 0.445 138 V N 3.072 122.926 119.914 -0.101 0.000 2.604 138 V HA 0.559 4.640 4.120 -0.065 0.000 0.305 138 V C -0.355 175.747 176.094 0.014 0.000 1.043 138 V CA -0.654 61.673 62.300 0.045 0.000 0.888 138 V CB 2.053 34.002 31.823 0.209 0.000 0.995 138 V HN 0.996 nan 8.190 nan 0.000 0.429 139 T N 0.406 114.963 114.554 0.005 0.000 2.900 139 T HA 0.957 5.269 4.350 -0.065 0.000 0.295 139 T C -0.194 174.423 174.700 -0.138 0.000 1.044 139 T CA -0.361 61.674 62.100 -0.108 0.000 0.995 139 T CB 2.131 70.897 68.868 -0.171 0.000 1.072 139 T HN 1.413 nan 8.240 nan 0.000 0.473 140 G N -0.160 108.473 108.800 -0.278 0.000 2.356 140 G HA2 0.421 4.343 3.960 -0.065 0.000 0.294 140 G HA3 0.421 4.343 3.960 -0.065 0.000 0.294 140 G C -1.355 173.354 174.900 -0.320 0.000 1.423 140 G CA -0.850 44.093 45.100 -0.262 0.000 0.806 140 G HN 0.661 nan 8.290 nan 0.000 0.527 141 W N 1.141 122.463 121.300 0.037 0.000 2.926 141 W HA 0.390 5.011 4.660 -0.064 0.000 0.419 141 W C 1.011 177.551 176.519 0.034 0.000 0.993 141 W CA -0.149 57.209 57.345 0.021 0.000 2.025 141 W CB 0.904 30.376 29.460 0.020 0.000 1.152 141 W HN 0.800 nan 8.180 nan 0.000 0.659 142 G N 1.301 110.222 108.800 0.202 0.000 2.588 142 G HA2 0.025 3.947 3.960 -0.065 0.000 0.278 142 G HA3 0.025 3.947 3.960 -0.065 0.000 0.278 142 G C 0.215 175.183 174.900 0.114 0.000 1.307 142 G CA -0.515 44.677 45.100 0.152 0.000 1.016 142 G HN -0.105 nan 8.290 nan 0.000 0.503 143 N N -0.582 118.174 118.700 0.094 0.000 2.293 143 N HA -0.039 4.662 4.740 -0.065 0.000 0.253 143 N C 1.348 176.895 175.510 0.062 0.000 1.248 143 N CA 0.042 53.136 53.050 0.073 0.000 0.845 143 N CB 0.893 39.419 38.487 0.065 0.000 1.073 143 N HN 0.341 nan 8.380 nan 0.000 0.464 144 L N 0.714 121.968 121.223 0.053 0.000 2.418 144 L HA 0.085 4.386 4.340 -0.065 0.000 0.218 144 L C 0.619 177.512 176.870 0.039 0.000 1.125 144 L CA 0.934 55.800 54.840 0.043 0.000 0.835 144 L CB -0.014 42.068 42.059 0.037 0.000 0.953 144 L HN 0.358 nan 8.230 nan 0.000 0.454 145 K N -0.716 119.707 120.400 0.039 0.000 2.508 145 K HA 0.133 4.414 4.320 -0.065 0.000 0.260 145 K C 0.268 176.890 176.600 0.037 0.000 0.949 145 K CA -0.474 55.834 56.287 0.035 0.000 0.834 145 K CB 2.650 35.167 32.500 0.029 0.000 1.365 145 K HN -0.211 nan 8.250 nan 0.000 0.437 146 E N 0.792 121.013 120.200 0.035 0.000 2.085 146 E HA -0.106 4.205 4.350 -0.065 0.000 0.194 146 E C -0.059 176.561 176.600 0.034 0.000 0.994 146 E CA 1.466 57.887 56.400 0.036 0.000 0.801 146 E CB 0.351 30.070 29.700 0.032 0.000 0.743 146 E HN 0.506 nan 8.360 nan 0.000 0.453 151 Q N 1.712 121.542 119.800 0.049 0.000 2.309 151 Q HA 0.525 4.826 4.340 -0.065 0.000 0.264 151 Q C -2.623 173.417 176.000 0.067 0.000 1.008 151 Q CA -1.844 53.999 55.803 0.066 0.000 0.853 151 Q CB 2.821 31.599 28.738 0.068 0.000 1.314 151 Q HN 0.318 nan 8.270 nan 0.000 0.448 152 P HA 0.013 nan 4.420 nan 0.000 0.277 152 P C 0.133 177.483 177.300 0.083 0.000 1.240 152 P CA -0.130 63.016 63.100 0.077 0.000 0.798 152 P CB 1.627 33.377 31.700 0.083 0.000 0.979 153 S N 1.156 116.885 115.700 0.049 0.000 2.371 153 S HA 0.016 4.447 4.470 -0.065 0.000 0.224 153 S C 0.923 175.542 174.600 0.031 0.000 1.029 153 S CA 1.047 59.267 58.200 0.034 0.000 0.978 153 S CB -0.457 62.754 63.200 0.019 0.000 0.833 153 S HN 0.482 nan 8.310 nan 0.000 0.466 154 V N -0.863 119.047 119.914 -0.006 0.000 3.141 154 V HA 0.681 4.762 4.120 -0.065 0.000 0.312 154 V C -0.316 175.708 176.094 -0.116 0.000 1.157 154 V CA -1.480 60.741 62.300 -0.131 0.000 1.041 154 V CB 1.124 32.643 31.823 -0.507 0.000 1.071 154 V HN 0.259 nan 8.190 nan 0.000 0.441 155 L N 2.734 123.800 121.223 -0.262 0.000 2.615 155 L HA 0.202 4.503 4.340 -0.065 0.000 0.284 155 L C 0.229 176.883 176.870 -0.360 0.000 1.237 155 L CA 1.305 55.770 54.840 -0.625 0.000 0.905 155 L CB -0.214 41.465 42.059 -0.633 0.000 1.149 155 L HN 0.849 nan 8.230 nan 0.000 0.499 156 Q N 3.798 123.395 119.800 -0.340 0.000 2.257 156 Q HA 0.612 4.913 4.340 -0.065 0.000 0.262 156 Q C -1.052 174.851 176.000 -0.161 0.000 0.997 156 Q CA -0.522 55.177 55.803 -0.173 0.000 0.873 156 Q CB 2.300 30.979 28.738 -0.099 0.000 1.312 156 Q HN 0.567 nan 8.270 nan 0.000 0.450 157 V N 1.287 121.147 119.914 -0.091 0.000 2.841 157 V HA 0.746 4.827 4.120 -0.065 0.000 0.310 157 V C -1.561 174.522 176.094 -0.019 0.000 1.090 157 V CA -0.658 61.600 62.300 -0.071 0.000 0.930 157 V CB 2.282 34.055 31.823 -0.083 0.000 1.014 157 V HN 0.521 nan 8.190 nan 0.000 0.425 158 V N 6.129 126.043 119.914 0.001 0.000 2.808 158 V HA 0.660 4.741 4.120 -0.065 0.000 0.308 158 V C -1.113 174.998 176.094 0.029 0.000 1.099 158 V CA -0.671 61.653 62.300 0.040 0.000 0.920 158 V CB 2.596 34.465 31.823 0.075 0.000 1.014 158 V HN 0.995 nan 8.190 nan 0.000 0.425 159 N N 5.870 124.603 118.700 0.054 0.000 2.438 159 N HA 0.726 5.427 4.740 -0.065 0.000 0.282 159 N C -1.161 174.378 175.510 0.048 0.000 1.037 159 N CA -0.132 52.935 53.050 0.028 0.000 0.942 159 N CB 1.715 40.236 38.487 0.055 0.000 1.136 159 N HN 0.599 nan 8.380 nan 0.000 0.481 160 L N 2.702 123.902 121.223 -0.039 0.000 2.455 160 L HA 0.519 4.820 4.340 -0.065 0.000 0.264 160 L C -2.458 174.341 176.870 -0.118 0.000 0.968 160 L CA -1.855 52.900 54.840 -0.141 0.000 0.827 160 L CB 3.257 45.322 42.059 0.009 0.000 1.317 160 L HN 0.271 nan 8.230 nan 0.000 0.407 161 P HA 0.270 nan 4.420 nan 0.000 0.278 161 P C -0.450 176.825 177.300 -0.041 0.000 1.238 161 P CA -0.274 62.754 63.100 -0.120 0.000 0.794 161 P CB 1.124 32.714 31.700 -0.184 0.000 0.955 162 I N 1.747 122.326 120.570 0.014 0.000 2.692 162 I HA 0.061 4.192 4.170 -0.065 0.000 0.284 162 I C 0.628 176.683 176.117 -0.105 0.000 1.159 162 I CA -0.066 61.200 61.300 -0.056 0.000 1.423 162 I CB 0.487 38.403 38.000 -0.140 0.000 1.380 162 I HN 0.050 nan 8.210 nan 0.000 0.580 163 V N 5.189 125.010 119.914 -0.156 0.000 2.630 163 V HA 0.193 4.274 4.120 -0.065 0.000 0.305 163 V C -0.114 175.868 176.094 -0.187 0.000 1.046 163 V CA -0.900 61.260 62.300 -0.234 0.000 0.934 163 V CB 1.728 33.250 31.823 -0.500 0.000 1.003 163 V HN 0.642 nan 8.190 nan 0.000 0.451 164 E N 2.529 122.633 120.200 -0.160 0.000 2.452 164 E HA 0.054 4.365 4.350 -0.065 0.000 0.261 164 E C 1.106 177.649 176.600 -0.096 0.000 0.987 164 E CA 0.214 56.549 56.400 -0.109 0.000 0.926 164 E CB 0.293 29.944 29.700 -0.082 0.000 0.934 164 E HN 0.398 nan 8.360 nan 0.000 0.452 165 R N 3.689 124.161 120.500 -0.047 0.000 2.091 165 R HA -0.143 4.158 4.340 -0.065 0.000 0.238 165 R C -0.771 175.537 176.300 0.012 0.000 1.136 165 R CA 1.486 57.586 56.100 0.000 0.000 0.959 165 R CB -1.277 29.041 30.300 0.031 0.000 0.856 165 R HN 0.476 nan 8.270 nan 0.000 0.437 166 P HA -0.129 nan 4.420 nan 0.000 0.216 166 P C 1.403 178.710 177.300 0.011 0.000 1.150 166 P CA 1.087 64.195 63.100 0.014 0.000 0.837 166 P CB 0.052 31.755 31.700 0.005 0.000 0.786 167 V N -0.867 119.027 119.914 -0.034 0.000 2.358 167 V HA -0.256 3.826 4.120 -0.065 0.000 0.246 167 V C 2.511 178.566 176.094 -0.065 0.000 1.047 167 V CA 1.850 64.114 62.300 -0.060 0.000 1.035 167 V CB -1.428 30.305 31.823 -0.151 0.000 0.658 167 V HN 0.210 nan 8.190 nan 0.000 0.452 168 c N -0.052 118.481 118.600 -0.112 0.000 2.413 168 c HA -0.185 4.346 4.570 -0.065 0.000 0.276 168 c C 2.762 176.999 174.090 0.245 0.000 1.236 168 c CA 1.100 57.436 56.329 0.012 0.000 1.735 168 c CB -1.004 41.508 42.510 0.005 0.000 2.031 168 c HN 0.530 nan 8.230 nan 0.000 0.474 169 K N 0.473 120.976 120.400 0.173 0.000 2.097 169 K HA -0.141 4.140 4.320 -0.065 0.000 0.206 169 K C 1.300 177.989 176.600 0.148 0.000 1.049 169 K CA 1.498 57.885 56.287 0.166 0.000 0.933 169 K CB -0.282 32.282 32.500 0.106 0.000 0.717 169 K HN 0.442 nan 8.250 nan 0.000 0.442 170 D N -0.064 120.411 120.400 0.125 0.000 2.363 170 D HA -0.062 4.539 4.640 -0.065 0.000 0.220 170 D C 1.571 177.962 176.300 0.150 0.000 0.994 170 D CA 0.726 54.794 54.000 0.113 0.000 0.890 170 D CB 0.149 41.001 40.800 0.086 0.000 0.906 170 D HN 0.174 nan 8.370 nan 0.000 0.530 171 S N -1.797 114.034 115.700 0.219 0.000 2.548 171 S HA 0.086 4.517 4.470 -0.065 0.000 0.215 171 S C 0.878 175.619 174.600 0.235 0.000 0.976 171 S CA -0.156 58.204 58.200 0.267 0.000 0.908 171 S CB 0.597 64.063 63.200 0.443 0.000 0.781 171 S HN 0.050 nan 8.310 nan 0.000 0.519 172 T N 0.041 114.720 114.554 0.209 0.000 2.868 172 T HA 0.481 4.792 4.350 -0.065 0.000 0.306 172 T C -0.125 174.637 174.700 0.103 0.000 1.224 172 T CA -0.788 61.418 62.100 0.176 0.000 1.012 172 T CB 1.624 70.635 68.868 0.238 0.000 1.221 172 T HN 0.130 nan 8.240 nan 0.000 0.499 173 R N 1.305 121.842 120.500 0.062 0.000 2.280 173 R HA 0.287 4.588 4.340 -0.065 0.000 0.195 173 R C 0.658 176.943 176.300 -0.024 0.000 0.935 173 R CA 0.022 56.132 56.100 0.017 0.000 1.033 173 R CB 0.146 30.448 30.300 0.004 0.000 0.964 173 R HN 0.457 nan 8.270 nan 0.000 0.489 174 I N 2.101 122.644 120.570 -0.044 0.000 2.588 174 I HA 0.015 4.146 4.170 -0.065 0.000 0.283 174 I C 0.793 176.852 176.117 -0.097 0.000 1.119 174 I CA -0.121 61.088 61.300 -0.151 0.000 1.419 174 I CB 0.550 38.338 38.000 -0.354 0.000 1.394 174 I HN 0.049 nan 8.210 nan 0.000 0.562 175 R N 6.179 126.606 120.500 -0.121 0.000 2.370 175 R HA 0.221 4.522 4.340 -0.065 0.000 0.309 175 R C -0.781 175.494 176.300 -0.041 0.000 1.059 175 R CA -0.469 55.590 56.100 -0.067 0.000 0.981 175 R CB 0.356 30.608 30.300 -0.079 0.000 0.972 175 R HN 0.357 nan 8.270 nan 0.000 0.437 176 I N 5.001 125.590 120.570 0.030 0.000 2.342 176 I HA 0.120 4.251 4.170 -0.065 0.000 0.291 176 I C 1.005 177.178 176.117 0.093 0.000 1.010 176 I CA -0.184 61.178 61.300 0.103 0.000 1.308 176 I CB 0.926 39.046 38.000 0.199 0.000 1.400 176 I HN 0.719 nan 8.210 nan 0.000 0.488 177 T N 0.774 115.388 114.554 0.101 0.000 2.923 177 T HA 0.319 4.630 4.350 -0.065 0.000 0.281 177 T C 0.698 175.460 174.700 0.104 0.000 0.995 177 T CA -0.611 61.531 62.100 0.070 0.000 0.985 177 T CB 1.531 70.418 68.868 0.031 0.000 1.114 177 T HN 0.427 nan 8.240 nan 0.000 0.548 178 D N 0.431 120.869 120.400 0.064 0.000 2.350 178 D HA -0.028 4.573 4.640 -0.065 0.000 0.216 178 D C 1.123 177.462 176.300 0.065 0.000 0.968 178 D CA 0.624 54.661 54.000 0.062 0.000 0.894 178 D CB -0.151 40.653 40.800 0.007 0.000 0.909 178 D HN 0.475 nan 8.370 nan 0.000 0.520 179 N N -0.211 118.534 118.700 0.075 0.000 2.383 179 N HA 0.069 4.771 4.740 -0.065 0.000 0.192 179 N C 0.191 175.843 175.510 0.237 0.000 1.141 179 N CA 0.237 53.350 53.050 0.105 0.000 0.851 179 N CB 0.509 39.014 38.487 0.030 0.000 0.976 179 N HN 0.280 nan 8.380 nan 0.000 0.465 180 M N 0.054 119.822 119.600 0.281 0.000 2.572 180 M HA 0.469 4.910 4.480 -0.065 0.000 0.299 180 M C -1.116 175.409 176.300 0.374 0.000 1.205 180 M CA -1.054 54.422 55.300 0.294 0.000 0.876 180 M CB 2.527 35.322 32.600 0.324 0.000 1.728 180 M HN -0.050 nan 8.290 nan 0.000 0.458 181 F N -0.084 119.959 119.950 0.155 0.000 2.643 181 F HA 0.902 5.390 4.527 -0.065 0.000 0.314 181 F C -0.988 174.744 175.800 -0.114 0.000 1.096 181 F CA -1.466 56.537 58.000 0.005 0.000 0.953 181 F CB 0.866 39.784 39.000 -0.137 0.000 1.345 181 F HN 0.811 nan 8.300 nan 0.000 0.468 182 c N 1.853 120.393 118.600 -0.100 0.000 2.667 182 c HA 1.018 5.549 4.570 -0.065 0.000 0.323 182 c C -0.554 173.434 174.090 -0.170 0.000 1.214 182 c CA -0.003 56.047 56.329 -0.464 0.000 1.721 182 c CB 0.686 42.538 42.510 -1.098 0.000 2.275 182 c HN 1.520 nan 8.230 nan 0.000 0.491 183 A N 1.885 124.647 122.820 -0.097 0.000 2.486 183 A HA 0.733 5.014 4.320 -0.065 0.000 0.300 183 A C -1.468 176.194 177.584 0.131 0.000 1.048 183 A CA -0.458 51.575 52.037 -0.007 0.000 0.696 183 A CB 0.634 19.598 19.000 -0.059 0.000 1.278 183 A HN 0.906 nan 8.150 nan 0.000 0.405 184 Y N 1.090 121.502 120.300 0.186 0.000 2.326 184 Y HA 0.243 4.754 4.550 -0.066 0.000 0.333 184 Y C 1.517 177.544 175.900 0.212 0.000 1.240 184 Y CA 0.328 58.528 58.100 0.166 0.000 1.365 184 Y CB 1.033 39.547 38.460 0.089 0.000 1.289 184 Y HN 0.744 nan 8.280 nan 0.000 0.548 185 K N 1.133 121.765 120.400 0.387 0.000 2.418 185 K HA 0.020 4.301 4.320 -0.065 0.000 0.195 185 K C -0.004 176.699 176.600 0.172 0.000 1.035 185 K CA 0.141 56.606 56.287 0.295 0.000 1.003 185 K CB -0.005 32.647 32.500 0.254 0.000 0.793 185 K HN 0.586 nan 8.250 nan 0.000 0.494 186 K N 0.956 121.148 120.400 -0.345 0.000 2.734 186 K HA -0.261 4.021 4.320 -0.065 0.000 0.553 186 K C -0.227 176.165 176.600 -0.348 0.000 2.461 186 K CA 1.105 57.066 56.287 -0.545 0.000 1.892 186 K CB -0.069 31.706 32.500 -1.210 0.000 1.781 186 K HN 0.195 nan 8.250 nan 0.000 0.604 187 R N -0.524 119.883 120.500 -0.155 0.000 2.950 187 R HA 0.771 5.072 4.340 -0.065 0.000 0.253 187 R C -0.395 176.017 176.300 0.186 0.000 1.168 187 R CA -0.640 55.496 56.100 0.060 0.000 1.014 187 R CB 2.274 32.586 30.300 0.019 0.000 1.228 187 R HN 0.858 nan 8.270 nan 0.000 0.487 188 G N 0.994 109.894 108.800 0.167 0.000 2.351 188 G HA2 0.234 4.155 3.960 -0.065 0.000 0.472 188 G HA3 0.234 4.155 3.960 -0.065 0.000 0.472 188 G C -2.052 172.934 174.900 0.143 0.000 1.570 188 G CA -0.712 44.483 45.100 0.159 0.000 0.921 188 G HN 0.536 nan 8.290 nan 0.000 0.674 189 D N -0.442 120.027 120.400 0.114 0.000 2.683 189 D HA 0.735 5.336 4.640 -0.065 0.000 0.246 189 D C 0.388 176.752 176.300 0.107 0.000 1.238 189 D CA 0.647 54.714 54.000 0.111 0.000 0.759 189 D CB 1.816 42.656 40.800 0.066 0.000 1.349 189 D HN 1.127 nan 8.370 nan 0.000 0.426 190 A N 0.350 123.243 122.820 0.122 0.000 2.296 190 A HA 0.664 4.945 4.320 -0.065 0.000 0.264 190 A C 0.099 177.721 177.584 0.063 0.000 1.097 190 A CA -0.123 51.972 52.037 0.096 0.000 0.811 190 A CB 0.550 19.610 19.000 0.099 0.000 1.072 190 A HN 0.660 nan 8.150 nan 0.000 0.495 191 c N -1.131 117.510 118.600 0.069 0.000 3.316 191 c HA 0.519 5.050 4.570 -0.065 0.000 0.360 191 c C -0.052 174.091 174.090 0.088 0.000 1.560 191 c CA -0.544 55.826 56.329 0.069 0.000 1.229 191 c CB 0.906 43.455 42.510 0.065 0.000 1.823 191 c HN 1.035 nan 8.230 nan 0.000 0.440 192 E N 0.213 120.467 120.200 0.089 0.000 2.608 192 E HA 0.317 4.628 4.350 -0.065 0.000 0.259 192 E C 1.069 177.735 176.600 0.110 0.000 0.951 192 E CA 1.649 58.111 56.400 0.103 0.000 0.945 192 E CB 0.034 29.786 29.700 0.087 0.000 0.916 192 E HN 1.406 nan 8.360 nan 0.000 0.477 193 G N 4.400 113.276 108.800 0.126 0.000 2.213 193 G HA2 -0.227 3.694 3.960 -0.065 0.000 0.236 193 G HA3 -0.227 3.694 3.960 -0.065 0.000 0.236 193 G C 0.577 175.572 174.900 0.159 0.000 0.991 193 G CA 0.270 45.453 45.100 0.138 0.000 0.629 193 G HN 0.666 nan 8.290 nan 0.000 0.517 194 D N 0.890 121.375 120.400 0.141 0.000 2.367 194 D HA 0.226 4.827 4.640 -0.065 0.000 0.207 194 D C 1.281 177.664 176.300 0.138 0.000 1.034 194 D CA 0.574 54.656 54.000 0.136 0.000 0.861 194 D CB 0.277 41.143 40.800 0.111 0.000 0.943 194 D HN 0.350 nan 8.370 nan 0.000 0.515 195 S N -0.505 115.281 115.700 0.143 0.000 2.563 195 S HA 0.325 4.756 4.470 -0.065 0.000 0.284 195 S C 1.562 176.215 174.600 0.090 0.000 1.331 195 S CA 0.781 59.068 58.200 0.145 0.000 1.047 195 S CB 1.096 64.427 63.200 0.218 0.000 0.859 195 S HN 0.459 nan 8.310 nan 0.000 0.514 196 G N 1.738 110.595 108.800 0.094 0.000 2.241 196 G HA2 -0.185 3.736 3.960 -0.065 0.000 0.244 196 G HA3 -0.185 3.736 3.960 -0.065 0.000 0.244 196 G C 0.421 175.414 174.900 0.156 0.000 0.998 196 G CA -0.065 45.091 45.100 0.095 0.000 0.621 196 G HN 1.122 nan 8.290 nan 0.000 0.519 197 G N 0.862 109.765 108.800 0.172 0.000 2.599 197 G HA2 0.610 4.531 3.960 -0.065 0.000 0.264 197 G HA3 0.610 4.531 3.960 -0.065 0.000 0.264 197 G C -2.087 172.954 174.900 0.234 0.000 1.200 197 G CA -0.296 44.918 45.100 0.191 0.000 0.896 197 G HN 0.355 nan 8.290 nan 0.000 0.536 198 P HA 0.293 nan 4.420 nan 0.000 0.286 198 P C -1.405 176.082 177.300 0.312 0.000 1.261 198 P CA -0.565 62.697 63.100 0.270 0.000 0.821 198 P CB 1.545 33.387 31.700 0.237 0.000 1.013 199 F N 4.703 124.767 119.950 0.190 0.000 2.361 199 F HA 0.386 4.874 4.527 -0.064 0.000 0.364 199 F C -0.423 175.460 175.800 0.139 0.000 1.117 199 F CA -0.531 57.541 58.000 0.120 0.000 1.071 199 F CB 0.663 39.664 39.000 0.002 0.000 1.188 199 F HN 0.163 nan 8.300 nan 0.000 0.464 200 V N 4.344 124.199 119.914 -0.099 0.000 3.019 200 V HA 0.716 4.797 4.120 -0.065 0.000 0.317 200 V C -0.652 175.480 176.094 0.064 0.000 1.094 200 V CA -0.988 61.369 62.300 0.095 0.000 1.000 200 V CB 2.098 34.041 31.823 0.200 0.000 1.060 200 V HN 0.820 nan 8.190 nan 0.000 0.443 201 M N 2.138 121.864 119.600 0.209 0.000 2.501 201 M HA 0.525 4.967 4.480 -0.065 0.000 0.293 201 M C -0.974 175.293 176.300 -0.056 0.000 1.192 201 M CA -0.555 54.795 55.300 0.084 0.000 0.886 201 M CB 2.792 35.423 32.600 0.052 0.000 1.710 201 M HN 0.801 nan 8.290 nan 0.000 0.457 202 K N 1.290 121.403 120.400 -0.479 0.000 2.253 202 K HA 0.370 4.651 4.320 -0.065 0.000 0.277 202 K C 0.283 176.655 176.600 -0.381 0.000 1.053 202 K CA -0.161 55.611 56.287 -0.858 0.000 0.892 202 K CB 1.504 33.061 32.500 -1.571 0.000 1.102 202 K HN 0.745 nan 8.250 nan 0.000 0.469 203 S N 3.895 119.492 115.700 -0.171 0.000 2.159 203 S HA -0.174 4.257 4.470 -0.065 0.000 0.163 203 S C 0.850 175.369 174.600 -0.135 0.000 1.394 203 S CA 1.482 59.632 58.200 -0.084 0.000 2.434 203 S CB -0.264 62.973 63.200 0.063 0.000 0.341 203 S HN 1.050 nan 8.310 nan 0.000 0.348 204 N N 1.550 120.245 118.700 -0.009 0.000 2.371 204 N HA -0.320 4.381 4.740 -0.065 0.000 0.235 204 N C -0.105 175.399 175.510 -0.011 0.000 1.326 204 N CA 1.774 54.829 53.050 0.009 0.000 0.785 204 N CB -2.437 36.080 38.487 0.052 0.000 1.235 204 N HN 0.643 nan 8.380 nan 0.000 0.598 205 N N -1.853 116.814 118.700 -0.055 0.000 2.714 205 N HA -0.214 4.487 4.740 -0.065 0.000 0.250 205 N C -0.703 174.727 175.510 -0.133 0.000 1.117 205 N CA 1.328 54.312 53.050 -0.110 0.000 0.719 205 N CB -1.054 37.393 38.487 -0.067 0.000 1.081 205 N HN 0.706 nan 8.380 nan 0.000 0.557 206 R N -1.071 119.362 120.500 -0.113 0.000 2.598 206 R HA 0.388 4.689 4.340 -0.065 0.000 0.279 206 R C -0.276 175.855 176.300 -0.282 0.000 0.984 206 R CA -0.560 55.442 56.100 -0.164 0.000 0.999 206 R CB 0.734 30.892 30.300 -0.237 0.000 1.114 206 R HN 0.061 nan 8.270 nan 0.000 0.493 207 W N 1.831 122.987 121.300 -0.240 0.000 2.316 207 W HA 0.279 4.904 4.660 -0.058 0.000 0.311 207 W C -0.536 175.656 176.519 -0.545 0.000 1.217 207 W CA 0.018 57.199 57.345 -0.274 0.000 1.199 207 W CB 0.547 29.833 29.460 -0.290 0.000 1.202 207 W HN 0.393 nan 8.180 nan 0.000 0.528 208 Y N 1.340 121.638 120.300 -0.002 0.000 2.409 208 Y HA 0.209 4.721 4.550 -0.064 0.000 0.343 208 Y C 0.180 176.072 175.900 -0.013 0.000 0.973 208 Y CA -1.329 56.744 58.100 -0.045 0.000 1.064 208 Y CB 1.807 40.253 38.460 -0.024 0.000 1.207 208 Y HN 0.309 nan 8.280 nan 0.000 0.452 209 Q N 3.605 123.470 119.800 0.108 0.000 2.361 209 Q HA 0.180 4.481 4.340 -0.065 0.000 0.250 209 Q C 0.100 176.250 176.000 0.249 0.000 1.023 209 Q CA -0.311 55.576 55.803 0.140 0.000 0.915 209 Q CB 0.572 29.356 28.738 0.076 0.000 1.238 209 Q HN 0.769 nan 8.270 nan 0.000 0.451 210 M N 1.855 121.646 119.600 0.320 0.000 2.435 210 M HA 0.250 4.691 4.480 -0.065 0.000 0.265 210 M C 0.760 177.300 176.300 0.400 0.000 1.104 210 M CA 0.569 56.041 55.300 0.287 0.000 1.140 210 M CB 0.048 32.772 32.600 0.207 0.000 1.372 210 M HN 0.557 nan 8.290 nan 0.000 0.456 211 G N 0.235 109.349 108.800 0.524 0.000 2.642 211 G HA2 0.722 4.643 3.960 -0.065 0.000 0.293 211 G HA3 0.722 4.643 3.960 -0.065 0.000 0.293 211 G C -1.376 173.759 174.900 0.391 0.000 1.341 211 G CA -0.588 44.783 45.100 0.452 0.000 0.916 211 G HN 0.128 nan 8.290 nan 0.000 0.474 212 I N 0.695 121.450 120.570 0.310 0.000 2.433 212 I HA 0.252 4.383 4.170 -0.065 0.000 0.292 212 I C 0.125 176.395 176.117 0.256 0.000 1.001 212 I CA -1.094 60.378 61.300 0.286 0.000 1.119 212 I CB 2.296 40.427 38.000 0.218 0.000 1.289 212 I HN 0.111 nan 8.210 nan 0.000 0.438 213 V N 5.237 125.304 119.914 0.256 0.000 2.475 213 V HA -0.069 4.012 4.120 -0.065 0.000 0.292 213 V C 0.885 176.989 176.094 0.016 0.000 1.003 213 V CA 0.753 63.062 62.300 0.016 0.000 1.120 213 V CB 0.512 32.393 31.823 0.097 0.000 0.937 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.479 121.107 115.700 -0.121 0.000 2.826 214 S HA 0.353 4.784 4.470 -0.065 0.000 0.193 214 S C 0.074 174.806 174.600 0.220 0.000 0.838 214 S CA 0.032 58.330 58.200 0.162 0.000 0.844 214 S CB 0.478 63.815 63.200 0.229 0.000 0.816 214 S HN 0.871 nan 8.310 nan 0.000 0.626 215 W N 0.007 121.258 121.300 -0.080 0.000 3.018 215 W HA 0.690 5.311 4.660 -0.065 0.000 0.352 215 W C -0.486 176.036 176.519 0.006 0.000 1.230 215 W CA -0.615 56.686 57.345 -0.073 0.000 1.162 215 W CB 0.424 29.808 29.460 -0.127 0.000 1.483 215 W HN 0.605 nan 8.180 nan 0.000 0.584 216 G N 0.241 109.186 108.800 0.243 0.000 2.523 216 G HA2 0.465 4.386 3.960 -0.065 0.000 0.291 216 G HA3 0.465 4.386 3.960 -0.065 0.000 0.291 216 G C -1.996 173.070 174.900 0.276 0.000 1.450 216 G CA -0.853 44.321 45.100 0.124 0.000 0.790 216 G HN 0.495 nan 8.290 nan 0.000 0.496 220 c N 0.616 119.238 118.600 0.036 0.000 3.359 220 c HA 0.829 5.360 4.570 -0.065 0.000 0.194 220 c C 0.163 174.264 174.090 0.019 0.000 1.659 220 c CA -0.639 55.708 56.329 0.030 0.000 1.338 220 c CB -1.433 41.102 42.510 0.040 0.000 2.109 220 c HN 0.636 nan 8.230 nan 0.000 0.518 221 R N 0.193 120.673 120.500 -0.033 0.000 3.329 221 R HA 0.146 4.447 4.340 -0.065 0.000 0.251 221 R C -2.118 174.134 176.300 -0.080 0.000 1.023 221 R CA -0.708 55.369 56.100 -0.038 0.000 1.009 221 R CB 0.668 30.955 30.300 -0.023 0.000 1.250 221 R HN 0.210 nan 8.270 nan 0.000 0.518 222 D N 0.844 121.211 120.400 -0.055 0.000 2.450 222 D HA 0.212 4.813 4.640 -0.065 0.000 0.247 222 D C 1.390 177.634 176.300 -0.093 0.000 1.162 222 D CA 2.174 56.136 54.000 -0.065 0.000 0.879 222 D CB 0.969 41.756 40.800 -0.021 0.000 1.163 222 D HN 0.774 nan 8.370 nan 0.000 0.472 223 G N 1.857 110.560 108.800 -0.161 0.000 2.179 223 G HA2 -0.247 3.674 3.960 -0.065 0.000 0.260 223 G HA3 -0.247 3.674 3.960 -0.065 0.000 0.260 223 G C 0.380 175.134 174.900 -0.243 0.000 0.977 223 G CA 0.109 45.132 45.100 -0.128 0.000 0.641 223 G HN 0.429 nan 8.290 nan 0.000 0.533 224 K N -0.486 119.668 120.400 -0.410 0.000 2.221 224 K HA 0.762 5.043 4.320 -0.065 0.000 0.243 224 K C -0.921 175.221 176.600 -0.764 0.000 0.968 224 K CA -0.611 55.475 56.287 -0.335 0.000 0.846 224 K CB 1.669 34.112 32.500 -0.096 0.000 1.141 224 K HN 0.197 nan 8.250 nan 0.000 0.434 225 Y N -1.446 118.831 120.300 -0.038 0.000 2.553 225 Y HA 0.394 4.905 4.550 -0.065 0.000 0.347 225 Y C 0.727 176.418 175.900 -0.347 0.000 1.019 225 Y CA -1.050 56.930 58.100 -0.201 0.000 1.032 225 Y CB 1.963 40.220 38.460 -0.339 0.000 1.284 225 Y HN 0.706 nan 8.280 nan 0.000 0.466 226 G N 1.154 109.852 108.800 -0.170 0.000 2.432 226 G HA2 0.452 4.373 3.960 -0.065 0.000 0.257 226 G HA3 0.452 4.373 3.960 -0.065 0.000 0.257 226 G C -1.426 173.022 174.900 -0.754 0.000 1.238 226 G CA -0.141 44.749 45.100 -0.349 0.000 0.838 226 G HN 0.334 nan 8.290 nan 0.000 0.547 227 F N 0.262 119.643 119.950 -0.950 0.000 2.443 227 F HA 0.548 5.036 4.527 -0.065 0.000 0.335 227 F C -0.447 174.725 175.800 -1.047 0.000 1.104 227 F CA -0.384 57.035 58.000 -0.969 0.000 1.013 227 F CB 2.091 40.163 39.000 -1.546 0.000 1.136 227 F HN 0.321 nan 8.300 nan 0.000 0.470 228 Y N 0.095 120.052 120.300 -0.572 0.000 2.425 228 Y HA 0.382 4.892 4.550 -0.066 0.000 0.344 228 Y C 0.133 175.765 175.900 -0.446 0.000 0.969 228 Y CA -1.336 56.374 58.100 -0.650 0.000 1.052 228 Y CB 1.823 39.469 38.460 -1.356 0.000 1.215 228 Y HN 0.427 nan 8.280 nan 0.000 0.451 229 T N 2.848 117.399 114.554 -0.004 0.000 2.888 229 T HA -0.048 4.264 4.350 -0.065 0.000 0.301 229 T C -0.170 174.669 174.700 0.232 0.000 1.001 229 T CA -0.043 62.135 62.100 0.131 0.000 1.147 229 T CB -0.136 68.834 68.868 0.169 0.000 0.931 229 T HN 0.457 nan 8.240 nan 0.000 0.541 230 H N 4.293 123.507 119.070 0.240 0.000 3.157 230 H HA 0.157 4.674 4.556 -0.065 0.000 0.260 230 H C 1.012 176.505 175.328 0.275 0.000 1.232 230 H CA -0.514 55.761 56.048 0.377 0.000 1.488 230 H CB 0.001 29.954 29.762 0.318 0.000 1.548 230 H HN 0.394 nan 8.280 nan 0.000 0.487 231 V N 6.118 126.308 119.914 0.459 0.000 2.287 231 V HA -0.294 3.787 4.120 -0.065 0.000 0.248 231 V C 2.229 178.541 176.094 0.363 0.000 1.053 231 V CA 1.934 64.453 62.300 0.366 0.000 1.027 231 V CB -0.893 31.122 31.823 0.320 0.000 0.646 231 V HN 0.621 nan 8.190 nan 0.000 0.447 232 F N 1.323 121.488 119.950 0.358 0.000 2.126 232 F HA -0.181 4.306 4.527 -0.065 0.000 0.299 232 F C 2.582 178.486 175.800 0.174 0.000 1.096 232 F CA 1.670 59.821 58.000 0.251 0.000 1.255 232 F CB -0.365 38.772 39.000 0.228 0.000 0.997 232 F HN -0.040 nan 8.300 nan 0.000 0.479 233 R N 0.416 120.873 120.500 -0.073 0.000 2.159 233 R HA -0.091 4.210 4.340 -0.065 0.000 0.237 233 R C 1.822 178.012 176.300 -0.184 0.000 1.131 233 R CA 1.296 57.210 56.100 -0.310 0.000 0.982 233 R CB -0.780 29.308 30.300 -0.353 0.000 0.868 233 R HN 0.400 nan 8.270 nan 0.000 0.453 234 L N -0.247 120.963 121.223 -0.021 0.000 2.728 234 L HA 0.168 4.469 4.340 -0.065 0.000 0.238 234 L C 2.017 178.990 176.870 0.171 0.000 1.143 234 L CA -0.085 54.828 54.840 0.123 0.000 0.937 234 L CB 0.072 42.248 42.059 0.194 0.000 1.225 234 L HN -0.035 nan 8.230 nan 0.000 0.507 235 K N 1.048 121.444 120.400 -0.006 0.000 2.147 235 K HA -0.159 4.122 4.320 -0.065 0.000 0.205 235 K C 1.921 178.520 176.600 -0.002 0.000 1.049 235 K CA 1.234 57.527 56.287 0.009 0.000 0.936 235 K CB 0.206 32.684 32.500 -0.037 0.000 0.722 235 K HN 0.201 nan 8.250 nan 0.000 0.446 236 K N -0.599 119.785 120.400 -0.027 0.000 2.097 236 K HA -0.207 4.074 4.320 -0.065 0.000 0.206 236 K C 1.806 178.429 176.600 0.038 0.000 1.049 236 K CA 1.704 57.987 56.287 -0.006 0.000 0.933 236 K CB -0.247 32.248 32.500 -0.007 0.000 0.717 236 K HN 0.331 nan 8.250 nan 0.000 0.442 237 W N 1.821 123.093 121.300 -0.047 0.000 2.381 237 W HA -0.123 4.497 4.660 -0.066 0.000 0.301 237 W C 1.506 177.972 176.519 -0.088 0.000 1.205 237 W CA 1.152 58.455 57.345 -0.070 0.000 1.285 237 W CB -0.248 29.171 29.460 -0.068 0.000 1.133 237 W HN -0.093 nan 8.180 nan 0.000 0.521 238 I N 0.602 121.109 120.570 -0.105 0.000 2.091 238 I HA -0.407 3.724 4.170 -0.065 0.000 0.239 238 I C 2.568 178.404 176.117 -0.469 0.000 1.061 238 I CA 2.070 63.147 61.300 -0.370 0.000 1.317 238 I CB -0.966 37.000 38.000 -0.057 0.000 1.031 238 I HN 0.061 nan 8.210 nan 0.000 0.401 239 Q N 1.205 120.839 119.800 -0.276 0.000 2.061 239 Q HA -0.262 4.039 4.340 -0.065 0.000 0.204 239 Q C 2.148 177.957 176.000 -0.318 0.000 0.984 239 Q CA 1.902 57.550 55.803 -0.260 0.000 0.846 239 Q CB -0.252 28.402 28.738 -0.141 0.000 0.902 239 Q HN 0.281 nan 8.270 nan 0.000 0.421 240 K N -0.863 119.350 120.400 -0.311 0.000 2.032 240 K HA -0.151 4.130 4.320 -0.065 0.000 0.209 240 K C 1.854 178.219 176.600 -0.392 0.000 1.048 240 K CA 1.637 57.746 56.287 -0.296 0.000 0.927 240 K CB -0.118 32.250 32.500 -0.219 0.000 0.712 240 K HN 0.158 nan 8.250 nan 0.000 0.441 241 V N 1.647 121.207 119.914 -0.590 0.000 2.295 241 V HA -0.265 3.817 4.120 -0.065 0.000 0.246 241 V C 2.328 178.087 176.094 -0.559 0.000 1.049 241 V CA 1.823 63.778 62.300 -0.575 0.000 1.024 241 V CB -0.340 30.888 31.823 -0.992 0.000 0.648 241 V HN 0.320 nan 8.190 nan 0.000 0.447 242 I N 0.117 120.218 120.570 -0.782 0.000 2.202 242 I HA -0.213 3.918 4.170 -0.065 0.000 0.242 242 I C 2.303 178.209 176.117 -0.352 0.000 1.091 242 I CA 1.557 62.376 61.300 -0.801 0.000 1.368 242 I CB -0.570 36.864 38.000 -0.943 0.000 1.058 242 I HN 0.307 nan 8.210 nan 0.000 0.410 243 D N 0.395 120.609 120.400 -0.309 0.000 2.123 243 D HA -0.254 4.347 4.640 -0.065 0.000 0.196 243 D C 2.073 178.242 176.300 -0.219 0.000 0.992 243 D CA 1.294 55.169 54.000 -0.208 0.000 0.833 243 D CB -0.251 40.438 40.800 -0.184 0.000 0.954 243 D HN 0.443 nan 8.370 nan 0.000 0.455 244 Q N -1.264 118.333 119.800 -0.338 0.000 2.137 244 Q HA -0.058 4.243 4.340 -0.065 0.000 0.198 244 Q C 0.143 175.810 176.000 -0.554 0.000 0.960 244 Q CA 0.634 56.117 55.803 -0.533 0.000 0.847 244 Q CB 0.207 28.442 28.738 -0.838 0.000 0.915 244 Q HN 0.090 nan 8.270 nan 0.000 0.448 245 F N 0.000 119.923 119.950 -0.045 0.000 2.286 245 F HA 0.000 4.488 4.527 -0.064 0.000 0.279 245 F CA 0.000 58.060 58.000 0.101 0.000 1.383 245 F CB 0.000 39.055 39.000 0.092 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574