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 1c4v_1_2 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 GE 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 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.333 61.300 0.055 0.000 1.566 16 I CB 0.000 38.021 38.000 0.034 0.000 1.214 17 V N 5.417 125.366 119.914 0.058 0.000 2.394 17 V HA 0.548 4.593 4.120 -0.125 0.000 0.282 17 V C 0.876 177.007 176.094 0.061 0.000 1.031 17 V CA -0.670 61.662 62.300 0.053 0.000 0.881 17 V CB 1.390 33.241 31.823 0.047 0.000 0.982 17 V HN 0.826 nan 8.190 nan 0.000 0.451 18 E N 1.915 122.148 120.200 0.054 0.000 2.389 18 E HA -0.186 4.089 4.350 -0.125 0.000 0.243 18 E C 0.743 177.381 176.600 0.062 0.000 1.154 18 E CA 0.731 57.164 56.400 0.055 0.000 0.723 18 E CB -0.643 29.090 29.700 0.056 0.000 1.261 18 E HN 1.053 nan 8.360 nan 0.000 0.390 19 G N -0.171 108.662 108.800 0.055 0.000 2.630 19 G HA2 0.652 4.537 3.960 -0.125 0.000 0.223 19 G HA3 0.652 4.537 3.960 -0.125 0.000 0.223 19 G C -0.168 174.754 174.900 0.037 0.000 1.434 19 G CA 0.435 45.565 45.100 0.050 0.000 1.057 19 G HN 0.372 nan 8.290 nan 0.000 0.570 20 S N -1.117 114.598 115.700 0.026 0.000 2.570 20 S HA 0.459 4.854 4.470 -0.125 0.000 0.270 20 S C -1.869 172.739 174.600 0.012 0.000 1.149 20 S CA -0.954 57.259 58.200 0.023 0.000 0.837 20 S CB 2.089 65.305 63.200 0.027 0.000 1.124 20 S HN 0.411 nan 8.310 nan 0.000 0.465 21 D N 1.480 121.895 120.400 0.024 0.000 2.382 21 D HA 0.527 5.092 4.640 -0.125 0.000 0.245 21 D C 0.607 176.939 176.300 0.054 0.000 1.120 21 D CA 0.150 54.170 54.000 0.033 0.000 0.890 21 D CB 1.056 41.898 40.800 0.071 0.000 1.201 21 D HN 0.844 nan 8.370 nan 0.000 0.433 22 A N 2.269 125.131 122.820 0.069 0.000 2.406 22 A HA 0.130 4.375 4.320 -0.125 0.000 0.243 22 A C 0.550 178.233 177.584 0.165 0.000 1.082 22 A CA -0.155 51.934 52.037 0.087 0.000 0.786 22 A CB 0.305 19.345 19.000 0.065 0.000 1.029 22 A HN 0.544 nan 8.150 nan 0.000 0.495 23 E N 0.121 120.331 120.200 0.017 0.000 2.283 23 E HA 0.343 4.618 4.350 -0.125 0.000 0.267 23 E C -0.368 176.141 176.600 -0.152 0.000 1.045 23 E CA -0.658 55.706 56.400 -0.061 0.000 0.884 23 E CB 0.806 30.464 29.700 -0.069 0.000 1.106 23 E HN 0.488 nan 8.360 nan 0.000 0.408 24 I N 1.266 121.711 120.570 -0.208 0.000 2.575 24 I HA 0.083 4.177 4.170 -0.125 0.000 0.285 24 I C 1.372 177.420 176.117 -0.115 0.000 1.085 24 I CA 0.500 61.682 61.300 -0.197 0.000 1.403 24 I CB 0.095 37.989 38.000 -0.177 0.000 1.409 24 I HN 0.907 nan 8.210 nan 0.000 0.557 25 G N 4.965 113.713 108.800 -0.087 0.000 2.168 25 G HA2 -0.319 3.566 3.960 -0.125 0.000 0.257 25 G HA3 -0.319 3.566 3.960 -0.125 0.000 0.257 25 G C 0.892 175.625 174.900 -0.279 0.000 0.997 25 G CA 0.642 45.635 45.100 -0.178 0.000 0.708 25 G HN 0.647 nan 8.290 nan 0.000 0.520 26 M N -0.186 119.255 119.600 -0.266 0.000 2.288 26 M HA 0.176 4.581 4.480 -0.125 0.000 0.266 26 M C 1.527 177.486 176.300 -0.568 0.000 1.072 26 M CA 1.726 56.822 55.300 -0.340 0.000 1.132 26 M CB 0.306 32.768 32.600 -0.230 0.000 1.386 26 M HN 0.384 nan 8.290 nan 0.000 0.432 27 S N 0.334 115.668 115.700 -0.610 0.000 2.112 27 S HA 0.324 4.719 4.470 -0.125 0.000 0.151 27 S C -2.153 171.799 174.600 -1.079 0.000 1.723 27 S CA -1.485 56.151 58.200 -0.941 0.000 1.263 27 S CB 0.452 63.351 63.200 -0.501 0.000 1.194 27 S HN 0.083 nan 8.310 nan 0.000 0.419 28 P HA 0.042 nan 4.420 nan 0.000 0.226 28 P C 0.620 177.648 177.300 -0.454 0.000 1.153 28 P CA 0.607 63.248 63.100 -0.764 0.000 0.777 28 P CB -0.202 31.160 31.700 -0.562 0.000 0.794 29 W N -0.719 120.549 121.300 -0.054 0.000 2.737 29 W HA 0.274 4.864 4.660 -0.116 0.000 0.262 29 W C 0.877 177.405 176.519 0.016 0.000 1.282 29 W CA -0.424 56.898 57.345 -0.038 0.000 1.386 29 W CB -1.594 27.837 29.460 -0.047 0.000 1.099 29 W HN -0.137 nan 8.180 nan 0.000 0.621 30 Q N 2.141 121.964 119.800 0.038 0.000 2.349 30 Q HA 0.262 4.527 4.340 -0.125 0.000 0.287 30 Q C -0.631 175.483 176.000 0.190 0.000 1.044 30 Q CA 0.497 56.358 55.803 0.096 0.000 0.918 30 Q CB 0.810 29.485 28.738 -0.104 0.000 1.242 30 Q HN 0.081 nan 8.270 nan 0.000 0.405 31 V N 4.747 124.815 119.914 0.256 0.000 2.962 31 V HA 0.474 4.519 4.120 -0.125 0.000 0.313 31 V C -0.621 175.721 176.094 0.413 0.000 1.099 31 V CA -0.966 61.514 62.300 0.301 0.000 0.971 31 V CB 1.994 33.956 31.823 0.232 0.000 1.028 31 V HN 0.970 nan 8.190 nan 0.000 0.430 32 M N 3.658 123.476 119.600 0.363 0.000 2.294 32 M HA 0.568 4.973 4.480 -0.125 0.000 0.335 32 M C -1.505 174.946 176.300 0.251 0.000 1.079 32 M CA -0.579 54.920 55.300 0.332 0.000 0.982 32 M CB 1.379 34.017 32.600 0.064 0.000 1.651 32 M HN 0.639 nan 8.290 nan 0.000 0.437 33 L N 5.611 126.984 121.223 0.250 0.000 2.261 33 L HA 0.424 4.689 4.340 -0.125 0.000 0.289 33 L C -1.709 175.300 176.870 0.233 0.000 1.059 33 L CA -0.274 54.684 54.840 0.197 0.000 0.816 33 L CB 0.517 42.662 42.059 0.144 0.000 1.191 33 L HN 0.720 nan 8.230 nan 0.000 0.431 34 F N 5.496 125.467 119.950 0.035 0.000 2.467 34 F HA 0.467 4.931 4.527 -0.105 0.000 0.336 34 F C 0.271 176.073 175.800 0.003 0.000 1.123 34 F CA -0.533 57.471 58.000 0.006 0.000 0.964 34 F CB 1.151 40.142 39.000 -0.015 0.000 1.136 34 F HN 0.445 nan 8.300 nan 0.000 0.447 35 R N 2.200 122.393 120.500 -0.512 0.000 2.527 35 R HA 0.364 4.629 4.340 -0.125 0.000 0.243 35 R C -0.252 175.719 176.300 -0.549 0.000 1.206 35 R CA -0.620 55.252 56.100 -0.380 0.000 1.134 35 R CB 1.385 31.499 30.300 -0.309 0.000 1.347 35 R HN 0.633 nan 8.270 nan 0.000 0.580 36 S N 2.175 117.806 115.700 -0.116 0.000 2.571 36 S HA 0.076 4.471 4.470 -0.125 0.000 0.297 36 S C -1.679 172.865 174.600 -0.094 0.000 1.234 36 S CA -1.376 56.769 58.200 -0.092 0.000 1.120 36 S CB 0.033 63.200 63.200 -0.054 0.000 0.923 36 S HN 0.353 nan 8.310 nan 0.000 0.504 37 P HA -0.003 nan 4.420 nan 0.000 0.275 37 P C -0.774 176.414 177.300 -0.187 0.000 1.262 37 P CA 0.049 63.086 63.100 -0.106 0.000 0.834 37 P CB 0.300 31.948 31.700 -0.087 0.000 1.098 38 Q N 0.382 120.080 119.800 -0.170 0.000 2.466 38 Q HA 0.285 4.550 4.340 -0.125 0.000 0.242 38 Q C -0.483 175.271 176.000 -0.410 0.000 1.046 38 Q CA -0.214 55.407 55.803 -0.304 0.000 0.841 38 Q CB 0.704 29.498 28.738 0.095 0.000 1.193 38 Q HN 0.429 nan 8.270 nan 0.000 0.508 39 E N 1.525 121.209 120.200 -0.860 0.000 2.392 39 E HA 0.379 4.654 4.350 -0.125 0.000 0.279 39 E C -1.153 175.153 176.600 -0.491 0.000 0.964 39 E CA -0.996 55.155 56.400 -0.416 0.000 0.777 39 E CB 1.582 31.161 29.700 -0.203 0.000 1.249 39 E HN 0.329 nan 8.360 nan 0.000 0.449 40 L N 2.269 123.481 121.223 -0.018 0.000 2.456 40 L HA 0.109 4.374 4.340 -0.125 0.000 0.272 40 L C -0.134 176.758 176.870 0.036 0.000 1.189 40 L CA -0.331 54.594 54.840 0.141 0.000 0.846 40 L CB 0.437 42.616 42.059 0.201 0.000 1.111 40 L HN 0.783 nan 8.230 nan 0.000 0.475 41 L N 2.959 124.221 121.223 0.065 0.000 2.717 41 L HA 0.517 4.782 4.340 -0.125 0.000 0.239 41 L C 0.243 177.176 176.870 0.106 0.000 1.086 41 L CA -0.183 54.689 54.840 0.053 0.000 0.897 41 L CB -0.365 41.695 42.059 0.003 0.000 1.214 41 L HN 0.658 nan 8.230 nan 0.000 0.508 42 c N -1.342 117.347 118.600 0.149 0.000 3.209 42 c HA 0.666 5.160 4.570 -0.125 0.000 0.353 42 c C 0.662 174.887 174.090 0.225 0.000 1.436 42 c CA -0.742 55.686 56.329 0.165 0.000 1.186 42 c CB 0.796 43.368 42.510 0.103 0.000 1.550 42 c HN 0.555 nan 8.230 nan 0.000 0.435 43 G N -0.183 108.744 108.800 0.211 0.000 2.532 43 G HA2 0.946 4.831 3.960 -0.125 0.000 0.291 43 G HA3 0.946 4.831 3.960 -0.125 0.000 0.291 43 G C -0.479 174.536 174.900 0.191 0.000 1.349 43 G CA 0.420 45.654 45.100 0.223 0.000 1.038 43 G HN 2.187 nan 8.290 nan 0.000 0.518 44 A N -1.829 121.105 122.820 0.190 0.000 2.395 44 A HA 0.674 4.919 4.320 -0.125 0.000 0.297 44 A C -0.471 177.238 177.584 0.208 0.000 0.966 44 A CA 0.314 52.463 52.037 0.187 0.000 0.570 44 A CB 0.129 19.238 19.000 0.182 0.000 1.447 44 A HN 2.420 nan 8.150 nan 0.000 0.511 45 S N -0.206 115.619 115.700 0.210 0.000 2.537 45 S HA 0.669 5.064 4.470 -0.125 0.000 0.270 45 S C -1.285 173.446 174.600 0.218 0.000 1.142 45 S CA -0.666 57.674 58.200 0.233 0.000 0.870 45 S CB 1.660 64.995 63.200 0.225 0.000 1.112 45 S HN 1.987 nan 8.310 nan 0.000 0.466 46 L N 4.434 125.797 121.223 0.233 0.000 2.255 46 L HA 0.487 4.752 4.340 -0.125 0.000 0.289 46 L C 0.559 177.516 176.870 0.145 0.000 1.046 46 L CA -0.644 54.315 54.840 0.199 0.000 0.816 46 L CB 0.593 42.764 42.059 0.187 0.000 1.197 46 L HN 1.002 nan 8.230 nan 0.000 0.427 47 I N 1.116 121.774 120.570 0.147 0.000 4.057 47 I HA 0.255 4.350 4.170 -0.125 0.000 0.334 47 I C 0.432 176.601 176.117 0.086 0.000 1.308 47 I CA 0.003 61.348 61.300 0.075 0.000 1.125 47 I CB 0.772 38.823 38.000 0.084 0.000 1.034 47 I HN 0.530 nan 8.210 nan 0.000 0.401 48 S N 1.297 117.099 115.700 0.171 0.000 2.636 48 S HA 0.160 4.555 4.470 -0.125 0.000 0.268 48 S C -0.374 174.458 174.600 0.386 0.000 1.159 48 S CA 0.017 58.379 58.200 0.270 0.000 0.815 48 S CB 1.333 64.725 63.200 0.319 0.000 1.130 48 S HN 0.422 nan 8.310 nan 0.000 0.471 49 D N 0.575 121.278 120.400 0.505 0.000 2.349 49 D HA 0.100 4.665 4.640 -0.125 0.000 0.224 49 D C 0.930 177.318 176.300 0.146 0.000 1.029 49 D CA 0.325 54.555 54.000 0.383 0.000 0.879 49 D CB -0.004 40.745 40.800 -0.085 0.000 0.906 49 D HN 0.486 nan 8.370 nan 0.000 0.528 50 R N -1.736 118.834 120.500 0.117 0.000 2.541 50 R HA 0.191 4.456 4.340 -0.125 0.000 0.332 50 R C -0.661 175.463 176.300 -0.293 0.000 0.951 50 R CA -0.328 55.716 56.100 -0.093 0.000 1.136 50 R CB 0.653 30.844 30.300 -0.181 0.000 1.449 50 R HN 0.023 nan 8.270 nan 0.000 0.531 51 W N 0.839 122.202 121.300 0.104 0.000 2.683 51 W HA 0.478 5.063 4.660 -0.125 0.000 0.329 51 W C -0.695 175.888 176.519 0.107 0.000 1.037 51 W CA -0.677 56.724 57.345 0.093 0.000 1.232 51 W CB 1.912 31.404 29.460 0.053 0.000 1.390 51 W HN -0.348 nan 8.180 nan 0.000 0.465 52 V N 4.838 124.984 119.914 0.386 0.000 2.604 52 V HA 0.387 4.432 4.120 -0.125 0.000 0.305 52 V C -0.847 175.433 176.094 0.310 0.000 1.043 52 V CA -1.094 61.380 62.300 0.291 0.000 0.888 52 V CB 1.690 33.643 31.823 0.217 0.000 0.995 52 V HN 0.285 nan 8.190 nan 0.000 0.429 53 L N 4.596 125.970 121.223 0.252 0.000 2.255 53 L HA 0.659 4.924 4.340 -0.125 0.000 0.289 53 L C 0.198 177.191 176.870 0.204 0.000 1.046 53 L CA 1.104 56.085 54.840 0.235 0.000 0.816 53 L CB 0.988 43.164 42.059 0.195 0.000 1.197 53 L HN 0.879 nan 8.230 nan 0.000 0.427 54 T N 3.124 117.791 114.554 0.188 0.000 2.678 54 T HA 0.828 5.103 4.350 -0.125 0.000 0.260 54 T C -0.725 174.018 174.700 0.073 0.000 0.932 54 T CA -0.092 62.081 62.100 0.121 0.000 1.043 54 T CB 1.248 70.172 68.868 0.092 0.000 1.413 54 T HN 0.697 nan 8.240 nan 0.000 0.568 55 A N 0.470 123.270 122.820 -0.034 0.000 2.328 55 A HA 0.664 4.909 4.320 -0.125 0.000 0.284 55 A C 1.419 178.860 177.584 -0.239 0.000 1.160 55 A CA 0.183 52.130 52.037 -0.151 0.000 0.818 55 A CB 0.150 18.909 19.000 -0.403 0.000 1.087 55 A HN 1.032 nan 8.150 nan 0.000 0.504 56 A N 1.646 124.280 122.820 -0.310 0.000 1.978 56 A HA -0.197 4.048 4.320 -0.125 0.000 0.220 56 A C 1.775 179.123 177.584 -0.393 0.000 1.170 56 A CA 1.860 53.584 52.037 -0.522 0.000 0.636 56 A CB -1.004 17.327 19.000 -1.114 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.448 57 H N -2.515 116.442 119.070 -0.188 0.000 2.559 57 H HA -0.015 4.466 4.556 -0.125 0.000 0.273 57 H C 1.670 177.020 175.328 0.036 0.000 1.000 57 H CA 1.148 57.217 56.048 0.036 0.000 1.195 57 H CB -0.512 29.332 29.762 0.137 0.000 1.368 57 H HN 0.419 nan 8.280 nan 0.000 0.592 58 c N 1.174 119.642 118.600 -0.220 0.000 2.495 58 c HA 0.268 4.763 4.570 -0.125 0.000 0.275 58 c C 1.346 175.428 174.090 -0.013 0.000 1.392 58 c CA -0.220 56.049 56.329 -0.099 0.000 1.766 58 c CB -0.512 41.906 42.510 -0.153 0.000 1.933 58 c HN 0.377 nan 8.230 nan 0.000 0.519 59 L N -0.074 121.134 121.223 -0.024 0.000 2.334 59 L HA 0.368 4.633 4.340 -0.125 0.000 0.272 59 L C 0.311 177.180 176.870 -0.001 0.000 1.020 59 L CA 0.075 54.911 54.840 -0.007 0.000 0.812 59 L CB 1.395 43.451 42.059 -0.005 0.000 1.264 59 L HN -0.077 nan 8.230 nan 0.000 0.439 60 T N -0.255 114.281 114.554 -0.030 0.000 2.928 60 T HA 0.130 4.405 4.350 -0.125 0.000 0.284 60 T C 1.060 175.742 174.700 -0.030 0.000 1.008 60 T CA -0.499 61.580 62.100 -0.035 0.000 1.057 60 T CB 0.954 69.801 68.868 -0.035 0.000 1.018 60 T HN 0.668 nan 8.240 nan 0.000 0.493 61 E N 2.707 122.885 120.200 -0.037 0.000 2.169 61 E HA -0.269 4.006 4.350 -0.125 0.000 0.202 61 E C 1.585 178.172 176.600 -0.022 0.000 1.016 61 E CA 1.288 57.670 56.400 -0.031 0.000 0.817 61 E CB -0.150 29.520 29.700 -0.050 0.000 0.736 61 E HN 0.587 nan 8.360 nan 0.000 0.462 62 N N 1.644 120.329 118.700 -0.025 0.000 2.166 62 N HA -0.138 4.527 4.740 -0.125 0.000 0.186 62 N C 1.177 176.676 175.510 -0.018 0.000 1.019 62 N CA 1.283 54.321 53.050 -0.021 0.000 0.856 62 N CB -0.291 38.181 38.487 -0.024 0.000 0.993 62 N HN 0.223 nan 8.380 nan 0.000 0.426 63 D N 0.738 121.124 120.400 -0.023 0.000 2.378 63 D HA 0.061 4.626 4.640 -0.125 0.000 0.222 63 D C 0.458 176.743 176.300 -0.024 0.000 0.980 63 D CA 0.531 54.513 54.000 -0.030 0.000 0.907 63 D CB 0.158 40.937 40.800 -0.034 0.000 0.899 63 D HN 0.281 nan 8.370 nan 0.000 0.527 64 L N 0.021 121.242 121.223 -0.003 0.000 2.388 64 L HA 0.462 4.727 4.340 -0.125 0.000 0.264 64 L C -0.822 176.079 176.870 0.052 0.000 0.998 64 L CA -0.971 53.883 54.840 0.023 0.000 0.817 64 L CB 2.215 44.289 42.059 0.025 0.000 1.338 64 L HN -0.256 nan 8.230 nan 0.000 0.414 65 L N 1.582 122.867 121.223 0.103 0.000 2.350 65 L HA 0.674 4.939 4.340 -0.125 0.000 0.260 65 L C -0.761 176.195 176.870 0.144 0.000 1.015 65 L CA -0.578 54.334 54.840 0.120 0.000 0.821 65 L CB 2.486 44.630 42.059 0.142 0.000 1.370 65 L HN 0.182 nan 8.230 nan 0.000 0.416 66 V N 2.527 122.506 119.914 0.107 0.000 2.448 66 V HA 0.569 4.614 4.120 -0.125 0.000 0.295 66 V C -0.570 175.579 176.094 0.091 0.000 1.025 66 V CA -0.679 61.690 62.300 0.116 0.000 0.859 66 V CB 1.838 33.720 31.823 0.100 0.000 0.988 66 V HN 0.634 nan 8.190 nan 0.000 0.431 67 R N 6.045 126.596 120.500 0.084 0.000 2.288 67 R HA 0.709 4.974 4.340 -0.125 0.000 0.326 67 R C -1.190 175.166 176.300 0.094 0.000 0.959 67 R CA -0.418 55.702 56.100 0.033 0.000 0.834 67 R CB 1.448 31.683 30.300 -0.109 0.000 1.157 67 R HN 0.571 nan 8.270 nan 0.000 0.470 68 I N 0.175 120.807 120.570 0.104 0.000 2.693 68 I HA 0.580 4.675 4.170 -0.125 0.000 0.303 68 I C 1.132 177.320 176.117 0.118 0.000 1.025 68 I CA -0.543 60.841 61.300 0.139 0.000 1.086 68 I CB 2.125 40.215 38.000 0.150 0.000 1.268 68 I HN 0.798 nan 8.210 nan 0.000 0.440 69 G N 2.828 111.710 108.800 0.137 0.000 2.232 69 G HA2 -0.216 3.669 3.960 -0.125 0.000 0.226 69 G HA3 -0.216 3.669 3.960 -0.125 0.000 0.226 69 G C 0.276 175.237 174.900 0.102 0.000 0.996 69 G CA -0.503 44.674 45.100 0.128 0.000 0.626 69 G HN 0.568 nan 8.290 nan 0.000 0.509 70 K N -0.100 120.390 120.400 0.149 0.000 2.436 70 K HA 0.406 4.651 4.320 -0.125 0.000 0.275 70 K C 0.810 177.695 176.600 0.474 0.000 0.999 70 K CA 0.574 56.979 56.287 0.197 0.000 0.980 70 K CB 0.727 33.214 32.500 -0.022 0.000 0.919 70 K HN 0.495 nan 8.250 nan 0.000 0.484 71 H N 0.290 119.530 119.070 0.284 0.000 2.176 71 H HA 0.102 4.571 4.556 -0.146 0.000 0.228 71 H C 0.049 175.616 175.328 0.398 0.000 0.879 71 H CA 0.251 56.479 56.048 0.300 0.000 1.027 71 H CB 0.459 30.274 29.762 0.088 0.000 1.356 71 H HN 0.466 nan 8.280 nan 0.000 0.425 72 S N 1.016 116.758 115.700 0.071 0.000 2.523 72 S HA 0.164 4.559 4.470 -0.125 0.000 0.275 72 S C 1.415 175.839 174.600 -0.295 0.000 1.281 72 S CA -0.338 57.818 58.200 -0.073 0.000 1.050 72 S CB 1.006 64.172 63.200 -0.056 0.000 0.937 72 S HN 0.563 nan 8.310 nan 0.000 0.492 73 R N 3.165 123.453 120.500 -0.353 0.000 2.082 73 R HA -0.088 4.177 4.340 -0.125 0.000 0.228 73 R C 1.908 177.944 176.300 -0.440 0.000 1.140 73 R CA 2.346 58.038 56.100 -0.680 0.000 0.920 73 R CB -1.273 28.878 30.300 -0.248 0.000 0.828 73 R HN 0.709 nan 8.270 nan 0.000 0.430 74 T N 0.948 115.372 114.554 -0.217 0.000 2.777 74 T HA -0.029 4.246 4.350 -0.125 0.000 0.266 74 T C 0.434 175.061 174.700 -0.122 0.000 1.040 74 T CA 0.991 63.013 62.100 -0.130 0.000 1.141 74 T CB -0.049 68.784 68.868 -0.059 0.000 0.868 74 T HN 0.311 nan 8.240 nan 0.000 0.444 75 R N 0.387 120.813 120.500 -0.123 0.000 2.490 75 R HA 0.340 4.605 4.340 -0.125 0.000 0.278 75 R C -0.135 176.104 176.300 -0.101 0.000 1.069 75 R CA -0.621 55.425 56.100 -0.088 0.000 1.080 75 R CB 0.521 30.770 30.300 -0.084 0.000 1.030 75 R HN 0.240 nan 8.270 nan 0.000 0.491 76 Y N 1.393 121.598 120.300 -0.159 0.000 2.330 76 Y HA 0.089 4.604 4.550 -0.058 0.000 0.387 76 Y C 1.190 177.009 175.900 -0.135 0.000 1.365 76 Y CA -0.232 57.766 58.100 -0.170 0.000 1.828 76 Y CB 0.497 38.874 38.460 -0.139 0.000 1.696 76 Y HN 0.641 nan 8.280 nan 0.000 0.616 77 R N -0.510 119.423 120.500 -0.946 0.000 5.225 77 R HA 0.246 4.510 4.340 -0.125 0.000 0.088 77 R C 0.276 176.343 176.300 -0.389 0.000 0.705 77 R CA 0.806 56.430 56.100 -0.794 0.000 1.064 77 R CB -0.405 29.670 30.300 -0.375 0.000 1.417 77 R HN 0.709 nan 8.270 nan 0.000 0.390 78 N N 0.510 119.051 118.700 -0.265 0.000 2.205 78 N HA 0.180 4.845 4.740 -0.125 0.000 0.201 78 N C 1.258 176.672 175.510 -0.159 0.000 1.128 78 N CA 0.569 53.531 53.050 -0.147 0.000 0.867 78 N CB 1.034 39.472 38.487 -0.082 0.000 0.996 78 N HN 0.314 nan 8.380 nan 0.000 0.503 79 I N 0.697 121.108 120.570 -0.264 0.000 2.556 79 I HA 0.036 4.131 4.170 -0.125 0.000 0.251 79 I C 0.669 176.692 176.117 -0.158 0.000 1.105 79 I CA 0.314 61.422 61.300 -0.319 0.000 1.436 79 I CB 0.244 37.831 38.000 -0.688 0.000 1.139 79 I HN 0.016 nan 8.210 nan 0.000 0.438 80 E N 1.745 121.850 120.200 -0.158 0.000 2.314 80 E HA 0.433 4.708 4.350 -0.125 0.000 0.262 80 E C -1.007 175.608 176.600 0.024 0.000 1.093 80 E CA -0.846 55.526 56.400 -0.046 0.000 0.908 80 E CB 0.876 30.538 29.700 -0.065 0.000 1.091 80 E HN 0.018 nan 8.360 nan 0.000 0.425 81 K N 1.176 121.618 120.400 0.070 0.000 2.427 81 K HA 0.460 4.705 4.320 -0.125 0.000 0.252 81 K C -1.045 175.603 176.600 0.080 0.000 0.931 81 K CA -0.475 55.865 56.287 0.088 0.000 0.793 81 K CB 1.746 34.298 32.500 0.088 0.000 1.211 81 K HN 0.496 nan 8.250 nan 0.000 0.426 82 I N 2.369 122.981 120.570 0.070 0.000 2.339 82 I HA 0.383 4.478 4.170 -0.125 0.000 0.290 82 I C -0.298 175.840 176.117 0.035 0.000 0.994 82 I CA -0.556 60.767 61.300 0.038 0.000 1.191 82 I CB 1.592 39.591 38.000 -0.001 0.000 1.343 82 I HN 0.470 nan 8.210 nan 0.000 0.458 83 S N 6.565 122.291 115.700 0.043 0.000 2.689 83 S HA 0.709 5.104 4.470 -0.125 0.000 0.306 83 S C -0.388 174.230 174.600 0.031 0.000 1.104 83 S CA -0.913 57.307 58.200 0.033 0.000 0.973 83 S CB 2.508 65.730 63.200 0.036 0.000 1.121 83 S HN 0.488 nan 8.310 nan 0.000 0.523 84 M N 1.970 121.578 119.600 0.013 0.000 2.383 84 M HA 0.439 4.844 4.480 -0.125 0.000 0.325 84 M C -1.050 175.245 176.300 -0.008 0.000 1.092 84 M CA -0.542 54.761 55.300 0.006 0.000 0.961 84 M CB 1.204 33.801 32.600 -0.005 0.000 1.672 84 M HN 0.402 nan 8.290 nan 0.000 0.438 85 L N 1.843 123.064 121.223 -0.003 0.000 2.416 85 L HA 0.193 4.458 4.340 -0.125 0.000 0.272 85 L C 1.114 177.958 176.870 -0.043 0.000 1.161 85 L CA 0.033 54.863 54.840 -0.018 0.000 0.845 85 L CB 0.357 42.417 42.059 0.002 0.000 1.119 85 L HN 0.888 nan 8.230 nan 0.000 0.464 86 E N 1.972 122.129 120.200 -0.071 0.000 2.110 86 E HA 0.021 4.296 4.350 -0.125 0.000 0.193 86 E C 0.070 176.617 176.600 -0.088 0.000 0.950 86 E CA 0.479 56.832 56.400 -0.079 0.000 0.840 86 E CB 0.733 30.375 29.700 -0.096 0.000 0.809 86 E HN 0.487 nan 8.360 nan 0.000 0.465 87 K N 0.196 120.541 120.400 -0.093 0.000 2.477 87 K HA 0.513 4.758 4.320 -0.125 0.000 0.255 87 K C -1.423 175.100 176.600 -0.129 0.000 0.952 87 K CA -0.565 55.622 56.287 -0.166 0.000 0.826 87 K CB 1.743 34.134 32.500 -0.182 0.000 1.331 87 K HN 0.036 nan 8.250 nan 0.000 0.437 88 I N 3.103 123.486 120.570 -0.311 0.000 2.569 88 I HA 0.419 4.513 4.170 -0.125 0.000 0.296 88 I C -1.239 174.659 176.117 -0.364 0.000 1.028 88 I CA -0.966 60.264 61.300 -0.116 0.000 1.082 88 I CB 1.521 39.496 38.000 -0.043 0.000 1.264 88 I HN 0.515 nan 8.210 nan 0.000 0.429 89 Y N 5.890 126.329 120.300 0.232 0.000 2.331 89 Y HA 0.489 4.963 4.550 -0.126 0.000 0.326 89 Y C -0.274 175.881 175.900 0.426 0.000 1.020 89 Y CA -0.885 57.408 58.100 0.320 0.000 1.136 89 Y CB 1.284 39.957 38.460 0.355 0.000 1.157 89 Y HN 0.172 nan 8.280 nan 0.000 0.444 90 I N 2.595 123.411 120.570 0.409 0.000 2.566 90 I HA 0.165 4.260 4.170 -0.125 0.000 0.303 90 I C 0.474 176.642 176.117 0.085 0.000 0.983 90 I CA -0.749 60.682 61.300 0.219 0.000 1.235 90 I CB 1.136 39.231 38.000 0.159 0.000 1.386 90 I HN 0.681 nan 8.210 nan 0.000 0.494 91 H N 7.289 126.149 119.070 -0.350 0.000 2.975 91 H HA 0.096 4.577 4.556 -0.126 0.000 0.303 91 H C -1.810 173.367 175.328 -0.252 0.000 1.023 91 H CA -1.363 54.180 56.048 -0.842 0.000 1.473 91 H CB 1.322 30.611 29.762 -0.788 0.000 1.498 91 H HN 0.254 nan 8.280 nan 0.000 0.549 92 P HA -0.154 nan 4.420 nan 0.000 0.217 92 P C 0.176 177.632 177.300 0.261 0.000 1.148 92 P CA 1.639 64.811 63.100 0.119 0.000 0.834 92 P CB 0.191 31.923 31.700 0.054 0.000 0.783 93 R N -2.103 118.654 120.500 0.428 0.000 2.767 93 R HA 0.187 4.452 4.340 -0.125 0.000 0.377 93 R C -0.131 176.147 176.300 -0.036 0.000 1.151 93 R CA -0.663 55.504 56.100 0.111 0.000 1.046 93 R CB -0.453 29.877 30.300 0.049 0.000 1.404 93 R HN 0.119 nan 8.270 nan 0.000 0.580 94 Y N 2.250 122.531 120.300 -0.031 0.000 2.544 94 Y HA 0.084 4.559 4.550 -0.124 0.000 0.330 94 Y C -0.244 175.640 175.900 -0.027 0.000 1.136 94 Y CA -1.122 56.949 58.100 -0.049 0.000 1.417 94 Y CB 0.394 38.891 38.460 0.061 0.000 1.229 94 Y HN 0.065 nan 8.280 nan 0.000 0.532 95 N N 8.036 126.468 118.700 -0.446 0.000 2.816 95 N HA 0.092 4.757 4.740 -0.125 0.000 0.236 95 N C -0.376 174.779 175.510 -0.591 0.000 1.076 95 N CA -0.899 51.809 53.050 -0.570 0.000 0.902 95 N CB -0.128 38.153 38.487 -0.344 0.000 1.149 95 N HN 0.731 nan 8.380 nan 0.000 0.506 96 W N 3.317 124.128 121.300 -0.815 0.000 3.278 96 W HA 0.157 4.742 4.660 -0.125 0.000 0.375 96 W C 0.782 177.140 176.519 -0.269 0.000 1.110 96 W CA -0.547 56.506 57.345 -0.487 0.000 1.814 96 W CB -0.863 28.361 29.460 -0.393 0.000 0.899 96 W HN 0.596 nan 8.180 nan 0.000 0.774 97 E N 2.979 122.986 120.200 -0.321 0.000 2.360 97 E HA -0.380 3.895 4.350 -0.125 0.000 0.251 97 E C 1.531 177.952 176.600 -0.297 0.000 1.042 97 E CA 3.184 59.421 56.400 -0.271 0.000 1.063 97 E CB -0.347 29.200 29.700 -0.256 0.000 0.970 97 E HN 0.410 nan 8.360 nan 0.000 0.513 98 N N -0.537 117.975 118.700 -0.314 0.000 2.170 98 N HA 0.035 4.700 4.740 -0.125 0.000 0.222 98 N C 0.153 175.417 175.510 -0.411 0.000 1.218 98 N CA 0.461 53.244 53.050 -0.446 0.000 0.889 98 N CB 0.155 38.433 38.487 -0.348 0.000 1.083 98 N HN 0.384 nan 8.380 nan 0.000 0.520 99 L N 0.253 121.357 121.223 -0.198 0.000 3.608 99 L HA -0.211 4.053 4.340 -0.125 0.000 0.422 99 L C -0.548 176.408 176.870 0.143 0.000 1.260 99 L CA 0.526 55.405 54.840 0.065 0.000 0.889 99 L CB -2.020 40.132 42.059 0.154 0.000 1.821 99 L HN 0.169 nan 8.230 nan 0.000 0.884 100 D N 1.477 121.895 120.400 0.031 0.000 2.382 100 D HA 0.311 4.876 4.640 -0.125 0.000 0.245 100 D C 0.848 177.188 176.300 0.067 0.000 1.120 100 D CA 0.121 54.142 54.000 0.035 0.000 0.890 100 D CB 0.499 41.268 40.800 -0.052 0.000 1.201 100 D HN 0.246 nan 8.370 nan 0.000 0.433 101 R N 1.451 121.958 120.500 0.012 0.000 3.264 101 R HA -0.218 4.047 4.340 -0.125 0.000 0.251 101 R C -0.705 175.623 176.300 0.046 0.000 0.971 101 R CA 0.453 56.483 56.100 -0.116 0.000 0.658 101 R CB -1.735 28.220 30.300 -0.576 0.000 1.095 101 R HN 0.359 nan 8.270 nan 0.000 0.443 102 D N 1.331 121.810 120.400 0.133 0.000 2.489 102 D HA 0.334 4.899 4.640 -0.125 0.000 0.237 102 D C -0.157 176.116 176.300 -0.046 0.000 1.212 102 D CA 0.274 54.301 54.000 0.045 0.000 1.058 102 D CB 0.195 41.130 40.800 0.226 0.000 1.098 102 D HN 0.412 nan 8.370 nan 0.000 0.509 103 I N 1.113 121.593 120.570 -0.150 0.000 2.841 103 I HA 0.657 4.752 4.170 -0.125 0.000 0.298 103 I C -1.836 174.274 176.117 -0.012 0.000 1.304 103 I CA -0.550 60.752 61.300 0.003 0.000 1.019 103 I CB 1.679 39.747 38.000 0.113 0.000 1.282 103 I HN 0.299 nan 8.210 nan 0.000 0.432 104 A N 6.737 129.682 122.820 0.208 0.000 2.612 104 A HA 0.853 5.098 4.320 -0.125 0.000 0.293 104 A C -2.243 175.615 177.584 0.458 0.000 1.075 104 A CA -0.501 51.741 52.037 0.342 0.000 0.680 104 A CB 1.759 20.844 19.000 0.141 0.000 1.279 104 A HN 0.610 nan 8.150 nan 0.000 0.411 105 L N 1.178 122.737 121.223 0.560 0.000 2.388 105 L HA 0.800 5.065 4.340 -0.125 0.000 0.264 105 L C -0.536 176.702 176.870 0.613 0.000 0.998 105 L CA -0.518 54.639 54.840 0.528 0.000 0.817 105 L CB 2.253 44.508 42.059 0.327 0.000 1.338 105 L HN 0.857 nan 8.230 nan 0.000 0.414 106 M N 2.205 122.139 119.600 0.557 0.000 2.213 106 M HA 0.488 4.893 4.480 -0.125 0.000 0.286 106 M C -1.334 175.041 176.300 0.125 0.000 1.008 106 M CA -0.810 54.680 55.300 0.316 0.000 0.937 106 M CB 1.934 34.653 32.600 0.198 0.000 1.600 106 M HN 0.428 nan 8.290 nan 0.000 0.450 107 K N 4.239 124.530 120.400 -0.181 0.000 2.307 107 K HA 0.714 4.959 4.320 -0.125 0.000 0.263 107 K C -1.030 175.363 176.600 -0.344 0.000 0.973 107 K CA -0.706 55.127 56.287 -0.758 0.000 0.846 107 K CB 1.604 33.090 32.500 -1.690 0.000 1.100 107 K HN 0.836 nan 8.250 nan 0.000 0.438 108 L N 3.192 124.246 121.223 -0.281 0.000 2.483 108 L HA 0.050 4.315 4.340 -0.125 0.000 0.276 108 L C 1.295 178.085 176.870 -0.134 0.000 1.213 108 L CA -0.240 54.518 54.840 -0.136 0.000 0.843 108 L CB 0.182 42.195 42.059 -0.076 0.000 1.107 108 L HN 0.810 nan 8.230 nan 0.000 0.487 109 K N 0.912 121.266 120.400 -0.076 0.000 2.362 109 K HA -0.045 4.200 4.320 -0.125 0.000 0.200 109 K C -0.398 176.168 176.600 -0.058 0.000 1.046 109 K CA 1.174 57.423 56.287 -0.064 0.000 0.952 109 K CB 0.168 32.642 32.500 -0.043 0.000 0.753 109 K HN 0.487 nan 8.250 nan 0.000 0.466 110 K N -0.846 119.521 120.400 -0.056 0.000 2.587 110 K HA 0.259 4.504 4.320 -0.125 0.000 0.276 110 K C -2.962 173.610 176.600 -0.047 0.000 0.956 110 K CA -1.970 54.289 56.287 -0.048 0.000 0.857 110 K CB 1.544 34.025 32.500 -0.032 0.000 1.431 110 K HN -0.339 nan 8.250 nan 0.000 0.420 111 P HA -0.086 nan 4.420 nan 0.000 0.261 111 P C -0.552 176.717 177.300 -0.052 0.000 1.173 111 P CA -0.392 62.671 63.100 -0.061 0.000 0.760 111 P CB 0.361 32.013 31.700 -0.080 0.000 0.783 112 V N 1.359 121.256 119.914 -0.029 0.000 2.686 112 V HA 0.740 4.785 4.120 -0.125 0.000 0.295 112 V C -0.156 175.867 176.094 -0.118 0.000 1.057 112 V CA -0.887 61.427 62.300 0.023 0.000 1.012 112 V CB 1.096 33.020 31.823 0.168 0.000 1.006 112 V HN 0.580 nan 8.190 nan 0.000 0.477 113 A N 5.086 127.894 122.820 -0.020 0.000 2.276 113 A HA 0.761 5.006 4.320 -0.125 0.000 0.316 113 A C -0.340 177.367 177.584 0.206 0.000 1.229 113 A CA -0.560 51.435 52.037 -0.069 0.000 0.851 113 A CB 0.101 19.092 19.000 -0.015 0.000 1.165 113 A HN 0.736 nan 8.150 nan 0.000 0.513 114 F N 1.782 121.775 119.950 0.072 0.000 2.539 114 F HA 0.462 4.912 4.527 -0.128 0.000 0.340 114 F C 1.389 177.237 175.800 0.080 0.000 1.185 114 F CA 0.340 58.400 58.000 0.100 0.000 1.333 114 F CB 0.544 39.630 39.000 0.144 0.000 1.152 114 F HN 0.846 nan 8.300 nan 0.000 0.602 115 S N -0.267 115.601 115.700 0.281 0.000 2.671 115 S HA 0.225 4.620 4.470 -0.125 0.000 0.270 115 S C 0.030 174.570 174.600 -0.099 0.000 1.166 115 S CA -0.676 57.576 58.200 0.087 0.000 0.868 115 S CB 0.862 64.139 63.200 0.128 0.000 1.190 115 S HN 0.290 nan 8.310 nan 0.000 0.494 116 D N -0.223 119.976 120.400 -0.335 0.000 2.264 116 D HA 0.139 4.704 4.640 -0.125 0.000 0.208 116 D C 0.829 176.633 176.300 -0.826 0.000 0.966 116 D CA 1.599 55.192 54.000 -0.679 0.000 0.864 116 D CB -0.198 40.079 40.800 -0.872 0.000 0.933 116 D HN 0.584 nan 8.370 nan 0.000 0.499 117 Y N -1.297 118.971 120.300 -0.053 0.000 2.430 117 Y HA 0.378 4.877 4.550 -0.085 0.000 0.254 117 Y C 0.520 176.384 175.900 -0.061 0.000 1.088 117 Y CA -0.300 57.756 58.100 -0.074 0.000 1.267 117 Y CB 1.226 39.663 38.460 -0.040 0.000 1.204 117 Y HN -0.220 nan 8.280 nan 0.000 0.515 118 I N 0.810 121.434 120.570 0.090 0.000 2.439 118 I HA 0.363 4.457 4.170 -0.125 0.000 0.283 118 I C -1.353 174.793 176.117 0.048 0.000 1.023 118 I CA -0.476 60.886 61.300 0.104 0.000 1.100 118 I CB 1.525 39.660 38.000 0.225 0.000 1.238 118 I HN 0.092 nan 8.210 nan 0.000 0.445 119 H N 7.391 126.316 119.070 -0.242 0.000 3.139 119 H HA 0.350 4.829 4.556 -0.127 0.000 0.325 119 H C -3.054 172.172 175.328 -0.170 0.000 1.146 119 H CA -0.709 55.061 56.048 -0.464 0.000 1.351 119 H CB 2.844 32.466 29.762 -0.234 0.000 2.005 119 H HN 0.206 nan 8.280 nan 0.000 0.517 120 P HA 0.173 nan 4.420 nan 0.000 0.279 120 P C -0.565 176.727 177.300 -0.013 0.000 1.252 120 P CA -0.462 62.561 63.100 -0.130 0.000 0.811 120 P CB 1.939 33.464 31.700 -0.292 0.000 1.035 121 V N 2.153 121.964 119.914 -0.171 0.000 2.785 121 V HA 0.138 4.183 4.120 -0.125 0.000 0.300 121 V C 0.165 176.003 176.094 -0.426 0.000 1.062 121 V CA -0.241 61.600 62.300 -0.764 0.000 1.029 121 V CB 0.895 32.059 31.823 -1.099 0.000 1.024 121 V HN 0.704 nan 8.190 nan 0.000 0.477 122 C N 5.878 124.865 119.300 -0.523 0.000 2.534 122 C HA 0.446 4.831 4.460 -0.125 0.000 0.385 122 C C 0.255 175.147 174.990 -0.163 0.000 1.264 122 C CA -0.843 57.925 59.018 -0.417 0.000 2.342 122 C CB -0.049 27.123 27.740 -0.946 0.000 2.564 122 C HN 0.692 nan 8.230 nan 0.000 0.603 123 L N 4.477 125.704 121.223 0.007 0.000 2.325 123 L HA 0.388 4.653 4.340 -0.125 0.000 0.279 123 L C -1.882 175.184 176.870 0.326 0.000 1.054 123 L CA -1.421 53.503 54.840 0.140 0.000 0.804 123 L CB 0.948 43.069 42.059 0.104 0.000 1.200 123 L HN 0.419 nan 8.230 nan 0.000 0.436 124 P HA 0.061 nan 4.420 nan 0.000 0.272 124 P C -1.370 176.056 177.300 0.209 0.000 1.223 124 P CA -0.297 62.927 63.100 0.207 0.000 0.784 124 P CB 0.589 32.343 31.700 0.090 0.000 0.923 125 D N 1.136 121.530 120.400 -0.011 0.000 2.385 125 D HA 0.189 4.754 4.640 -0.125 0.000 0.254 125 D C 1.024 177.096 176.300 -0.381 0.000 1.053 125 D CA -0.823 53.180 54.000 0.005 0.000 0.992 125 D CB 1.621 42.417 40.800 -0.007 0.000 1.145 125 D HN 0.263 nan 8.370 nan 0.000 0.523 126 R N 0.182 120.447 120.500 -0.391 0.000 2.096 126 R HA -0.181 4.084 4.340 -0.125 0.000 0.240 126 R C 1.937 177.885 176.300 -0.586 0.000 1.139 126 R CA 1.888 57.495 56.100 -0.821 0.000 0.952 126 R CB -0.045 30.172 30.300 -0.138 0.000 0.854 126 R HN 0.548 nan 8.270 nan 0.000 0.436 127 E N -0.317 119.686 120.200 -0.329 0.000 2.274 127 E HA -0.060 4.215 4.350 -0.125 0.000 0.194 127 E C 0.210 176.631 176.600 -0.300 0.000 0.996 127 E CA 0.582 56.825 56.400 -0.262 0.000 0.840 127 E CB -0.463 29.138 29.700 -0.166 0.000 0.772 127 E HN 0.078 nan 8.360 nan 0.000 0.491 128 T N 2.114 116.441 114.554 -0.379 0.000 2.793 128 T HA 0.275 4.549 4.350 -0.125 0.000 0.289 128 T C 0.998 175.465 174.700 -0.389 0.000 0.956 128 T CA 0.519 62.349 62.100 -0.451 0.000 1.177 128 T CB 0.157 68.607 68.868 -0.698 0.000 0.897 128 T HN 0.311 nan 8.240 nan 0.000 0.533 129 L N 2.049 123.190 121.223 -0.138 0.000 1.988 129 L HA -0.139 4.126 4.340 -0.125 0.000 0.496 129 L C 0.644 177.427 176.870 -0.145 0.000 0.715 129 L CA 0.338 55.145 54.840 -0.054 0.000 3.243 129 L CB -1.048 40.953 42.059 -0.096 0.000 0.660 129 L HN 0.457 nan 8.230 nan 0.000 0.775 130 L N 3.084 124.157 121.223 -0.251 0.000 2.448 130 L HA 0.154 4.419 4.340 -0.125 0.000 0.278 130 L C -0.175 176.493 176.870 -0.338 0.000 1.201 130 L CA 0.762 55.407 54.840 -0.324 0.000 1.036 130 L CB -0.042 41.770 42.059 -0.411 0.000 1.325 130 L HN 0.257 nan 8.230 nan 0.000 0.441 131 Q N 2.396 121.925 119.800 -0.451 0.000 2.305 131 Q HA 0.477 4.742 4.340 -0.125 0.000 0.271 131 Q C -0.337 175.445 176.000 -0.364 0.000 1.046 131 Q CA -0.816 54.665 55.803 -0.537 0.000 0.798 131 Q CB 2.567 30.699 28.738 -1.010 0.000 1.286 131 Q HN 0.599 nan 8.270 nan 0.000 0.435 132 A N 1.069 123.768 122.820 -0.203 0.000 2.587 132 A HA 0.370 4.615 4.320 -0.125 0.000 0.235 132 A C 1.268 178.863 177.584 0.018 0.000 1.044 132 A CA 1.462 53.449 52.037 -0.084 0.000 0.754 132 A CB -0.522 18.434 19.000 -0.073 0.000 0.968 132 A HN 1.123 nan 8.150 nan 0.000 0.509 133 G N 0.850 109.704 108.800 0.090 0.000 2.399 133 G HA2 -0.229 3.656 3.960 -0.125 0.000 0.216 133 G HA3 -0.229 3.656 3.960 -0.125 0.000 0.216 133 G C 0.190 175.240 174.900 0.250 0.000 1.096 133 G CA 0.190 45.394 45.100 0.174 0.000 0.650 133 G HN 0.898 nan 8.290 nan 0.000 0.512 134 Y N 2.402 122.690 120.300 -0.020 0.000 2.810 134 Y HA 0.410 4.884 4.550 -0.125 0.000 0.332 134 Y C 1.242 177.145 175.900 0.006 0.000 1.243 134 Y CA 0.297 58.383 58.100 -0.024 0.000 1.537 134 Y CB 0.357 38.783 38.460 -0.057 0.000 1.265 134 Y HN 0.264 nan 8.280 nan 0.000 0.572 135 K N 1.585 122.018 120.400 0.054 0.000 2.118 135 K HA 0.645 4.890 4.320 -0.125 0.000 0.267 135 K C 0.311 176.925 176.600 0.023 0.000 0.991 135 K CA -0.332 55.989 56.287 0.056 0.000 0.916 135 K CB 1.098 33.614 32.500 0.027 0.000 1.041 135 K HN 0.876 nan 8.250 nan 0.000 0.455 136 G N 1.046 109.841 108.800 -0.009 0.000 2.730 136 G HA2 0.584 4.469 3.960 -0.125 0.000 0.289 136 G HA3 0.584 4.469 3.960 -0.125 0.000 0.289 136 G C -1.595 173.036 174.900 -0.447 0.000 1.341 136 G CA -0.666 44.153 45.100 -0.468 0.000 0.932 136 G HN 0.538 nan 8.290 nan 0.000 0.481 137 R N -0.430 119.686 120.500 -0.640 0.000 2.575 137 R HA 0.644 4.909 4.340 -0.125 0.000 0.293 137 R C -1.345 174.813 176.300 -0.237 0.000 0.983 137 R CA -0.452 55.495 56.100 -0.255 0.000 0.887 137 R CB 2.094 32.377 30.300 -0.028 0.000 1.184 137 R HN 0.412 nan 8.270 nan 0.000 0.445 138 V N 2.458 122.348 119.914 -0.040 0.000 2.667 138 V HA 0.670 4.715 4.120 -0.125 0.000 0.308 138 V C -0.188 175.923 176.094 0.027 0.000 1.048 138 V CA -0.687 61.658 62.300 0.074 0.000 0.928 138 V CB 1.726 33.688 31.823 0.231 0.000 1.004 138 V HN 0.994 nan 8.190 nan 0.000 0.444 139 T N -0.126 114.438 114.554 0.017 0.000 2.909 139 T HA 0.933 5.208 4.350 -0.125 0.000 0.299 139 T C -0.298 174.335 174.700 -0.112 0.000 1.073 139 T CA -0.153 61.894 62.100 -0.089 0.000 0.999 139 T CB 2.002 70.773 68.868 -0.161 0.000 1.098 139 T HN 1.567 nan 8.240 nan 0.000 0.477 140 G N -0.026 108.629 108.800 -0.243 0.000 2.356 140 G HA2 0.447 4.331 3.960 -0.125 0.000 0.294 140 G HA3 0.447 4.331 3.960 -0.125 0.000 0.294 140 G C -1.303 173.402 174.900 -0.325 0.000 1.423 140 G CA -0.782 44.175 45.100 -0.238 0.000 0.806 140 G HN 0.648 nan 8.290 nan 0.000 0.527 141 W N 0.792 122.118 121.300 0.042 0.000 2.846 141 W HA 0.400 4.992 4.660 -0.114 0.000 0.391 141 W C 0.945 177.491 176.519 0.046 0.000 1.011 141 W CA -0.161 57.202 57.345 0.030 0.000 1.832 141 W CB 0.878 30.358 29.460 0.034 0.000 1.151 141 W HN 0.800 nan 8.180 nan 0.000 0.582 142 G N 1.114 110.032 108.800 0.196 0.000 2.563 142 G HA2 0.095 3.980 3.960 -0.125 0.000 0.283 142 G HA3 0.095 3.980 3.960 -0.125 0.000 0.283 142 G C 0.126 175.095 174.900 0.115 0.000 1.309 142 G CA -0.527 44.664 45.100 0.152 0.000 1.022 142 G HN -0.176 nan 8.290 nan 0.000 0.501 143 N N -0.442 118.315 118.700 0.096 0.000 2.293 143 N HA -0.045 4.620 4.740 -0.125 0.000 0.253 143 N C 1.290 176.839 175.510 0.066 0.000 1.248 143 N CA 0.066 53.161 53.050 0.075 0.000 0.845 143 N CB 0.967 39.492 38.487 0.063 0.000 1.073 143 N HN 0.324 nan 8.380 nan 0.000 0.464 144 L N 0.900 122.158 121.223 0.059 0.000 2.446 144 L HA 0.129 4.394 4.340 -0.125 0.000 0.219 144 L C 0.755 177.651 176.870 0.044 0.000 1.116 144 L CA 0.680 55.550 54.840 0.051 0.000 0.844 144 L CB 0.080 42.168 42.059 0.049 0.000 0.970 144 L HN 0.434 nan 8.230 nan 0.000 0.457 145 K N -0.707 119.719 120.400 0.042 0.000 2.527 145 K HA 0.094 4.339 4.320 -0.125 0.000 0.260 145 K C 0.385 177.006 176.600 0.035 0.000 0.937 145 K CA -0.383 55.926 56.287 0.036 0.000 0.826 145 K CB 2.526 35.044 32.500 0.032 0.000 1.359 145 K HN -0.175 nan 8.250 nan 0.000 0.434 146 E N 0.738 120.956 120.200 0.031 0.000 2.021 146 E HA -0.155 4.120 4.350 -0.125 0.000 0.200 146 E C 0.019 176.636 176.600 0.029 0.000 1.015 146 E CA 1.612 58.029 56.400 0.030 0.000 0.824 146 E CB 0.258 29.973 29.700 0.025 0.000 0.762 146 E HN 0.471 nan 8.360 nan 0.000 0.454 151 Q N 0.614 120.444 119.800 0.050 0.000 2.359 151 Q HA 0.511 4.776 4.340 -0.125 0.000 0.274 151 Q C -2.622 173.418 176.000 0.068 0.000 1.074 151 Q CA -1.623 54.220 55.803 0.066 0.000 0.810 151 Q CB 3.376 32.152 28.738 0.064 0.000 1.342 151 Q HN 0.498 nan 8.270 nan 0.000 0.427 152 P HA 0.031 nan 4.420 nan 0.000 0.276 152 P C -0.070 177.281 177.300 0.084 0.000 1.244 152 P CA -0.110 63.044 63.100 0.090 0.000 0.801 152 P CB 1.764 33.536 31.700 0.120 0.000 1.006 153 S N 0.994 116.726 115.700 0.055 0.000 2.441 153 S HA 0.068 4.462 4.470 -0.125 0.000 0.224 153 S C 0.677 175.294 174.600 0.028 0.000 1.043 153 S CA 0.174 58.393 58.200 0.031 0.000 0.948 153 S CB -0.082 63.128 63.200 0.017 0.000 0.810 153 S HN 0.324 nan 8.310 nan 0.000 0.504 154 V N 2.208 122.129 119.914 0.013 0.000 2.815 154 V HA 0.543 4.588 4.120 -0.125 0.000 0.314 154 V C -0.479 175.603 176.094 -0.020 0.000 1.064 154 V CA -1.259 60.975 62.300 -0.110 0.000 0.952 154 V CB 1.657 33.353 31.823 -0.212 0.000 1.020 154 V HN 0.576 nan 8.190 nan 0.000 0.439 155 L N 5.589 126.813 121.223 0.001 0.000 2.693 155 L HA 0.055 4.320 4.340 -0.125 0.000 0.292 155 L C 0.002 176.695 176.870 -0.295 0.000 1.243 155 L CA 1.148 55.717 54.840 -0.451 0.000 0.903 155 L CB 0.130 41.827 42.059 -0.602 0.000 1.160 155 L HN 0.663 nan 8.230 nan 0.000 0.496 156 Q N 4.530 124.150 119.800 -0.300 0.000 2.235 156 Q HA 0.669 4.934 4.340 -0.125 0.000 0.256 156 Q C -0.761 175.164 176.000 -0.125 0.000 0.951 156 Q CA -0.509 55.210 55.803 -0.140 0.000 0.890 156 Q CB 2.053 30.751 28.738 -0.065 0.000 1.279 156 Q HN 0.643 nan 8.270 nan 0.000 0.444 157 V N -1.503 118.374 119.914 -0.061 0.000 2.735 157 V HA 0.923 4.968 4.120 -0.125 0.000 0.310 157 V C -0.642 175.457 176.094 0.009 0.000 1.061 157 V CA -0.851 61.426 62.300 -0.039 0.000 0.913 157 V CB 2.183 33.977 31.823 -0.049 0.000 1.005 157 V HN 0.442 nan 8.190 nan 0.000 0.428 158 V N 3.202 123.132 119.914 0.027 0.000 2.823 158 V HA 0.496 4.541 4.120 -0.125 0.000 0.296 158 V C -1.440 174.692 176.094 0.064 0.000 1.250 158 V CA -0.434 61.905 62.300 0.065 0.000 0.939 158 V CB 2.318 34.194 31.823 0.089 0.000 1.062 158 V HN 1.081 nan 8.190 nan 0.000 0.433 159 N N 6.719 125.465 118.700 0.076 0.000 2.422 159 N HA 0.657 5.322 4.740 -0.125 0.000 0.264 159 N C -0.955 174.592 175.510 0.061 0.000 1.063 159 N CA -0.018 53.069 53.050 0.063 0.000 0.959 159 N CB 1.574 40.114 38.487 0.088 0.000 1.087 159 N HN 0.571 nan 8.380 nan 0.000 0.483 160 L N 3.127 124.364 121.223 0.023 0.000 2.431 160 L HA 0.506 4.771 4.340 -0.125 0.000 0.266 160 L C -2.349 174.493 176.870 -0.046 0.000 0.978 160 L CA -1.970 52.793 54.840 -0.129 0.000 0.822 160 L CB 3.258 45.312 42.059 -0.009 0.000 1.310 160 L HN 0.268 nan 8.230 nan 0.000 0.409 161 P HA 0.136 nan 4.420 nan 0.000 0.276 161 P C -0.497 176.790 177.300 -0.021 0.000 1.235 161 P CA -0.221 62.836 63.100 -0.071 0.000 0.772 161 P CB 0.916 32.570 31.700 -0.076 0.000 0.871 162 I N 3.763 124.356 120.570 0.039 0.000 2.618 162 I HA 0.030 4.125 4.170 -0.125 0.000 0.284 162 I C 0.807 176.898 176.117 -0.043 0.000 1.146 162 I CA 0.065 61.353 61.300 -0.021 0.000 1.425 162 I CB 0.641 38.609 38.000 -0.053 0.000 1.383 162 I HN 0.110 nan 8.210 nan 0.000 0.562 163 V N 6.722 126.579 119.914 -0.095 0.000 2.532 163 V HA 0.124 4.169 4.120 -0.125 0.000 0.295 163 V C 0.133 176.136 176.094 -0.151 0.000 1.041 163 V CA -0.813 61.393 62.300 -0.158 0.000 0.926 163 V CB 1.765 33.383 31.823 -0.343 0.000 0.992 163 V HN 0.682 nan 8.190 nan 0.000 0.457 164 E N 3.685 123.811 120.200 -0.123 0.000 2.465 164 E HA 0.054 4.329 4.350 -0.125 0.000 0.260 164 E C 1.139 177.683 176.600 -0.095 0.000 0.980 164 E CA 0.171 56.517 56.400 -0.091 0.000 0.927 164 E CB 0.225 29.884 29.700 -0.069 0.000 0.934 164 E HN 0.378 nan 8.360 nan 0.000 0.459 165 R N 3.650 124.119 120.500 -0.052 0.000 2.133 165 R HA -0.211 4.054 4.340 -0.125 0.000 0.245 165 R C -0.769 175.525 176.300 -0.009 0.000 1.137 165 R CA 2.131 58.222 56.100 -0.015 0.000 0.947 165 R CB -1.426 28.887 30.300 0.022 0.000 0.865 165 R HN 0.518 nan 8.270 nan 0.000 0.437 166 P HA -0.163 nan 4.420 nan 0.000 0.215 166 P C 1.534 178.825 177.300 -0.015 0.000 1.163 166 P CA 1.254 64.352 63.100 -0.004 0.000 0.894 166 P CB -0.119 31.577 31.700 -0.007 0.000 0.791 167 V N -0.306 119.565 119.914 -0.071 0.000 2.278 167 V HA -0.358 3.687 4.120 -0.125 0.000 0.251 167 V C 2.618 178.618 176.094 -0.156 0.000 1.062 167 V CA 2.301 64.515 62.300 -0.142 0.000 1.038 167 V CB -1.726 29.933 31.823 -0.272 0.000 0.646 167 V HN 0.226 nan 8.190 nan 0.000 0.447 168 c N -0.457 118.050 118.600 -0.155 0.000 2.388 168 c HA -0.238 4.256 4.570 -0.125 0.000 0.277 168 c C 2.758 177.008 174.090 0.266 0.000 1.210 168 c CA 1.493 57.851 56.329 0.048 0.000 1.743 168 c CB -1.057 41.471 42.510 0.029 0.000 2.047 168 c HN 0.540 nan 8.230 nan 0.000 0.458 169 K N 0.557 121.060 120.400 0.172 0.000 2.020 169 K HA -0.165 4.080 4.320 -0.125 0.000 0.212 169 K C 1.260 177.933 176.600 0.122 0.000 1.050 169 K CA 1.966 58.340 56.287 0.145 0.000 0.929 169 K CB -0.253 32.303 32.500 0.095 0.000 0.714 169 K HN 0.445 nan 8.250 nan 0.000 0.443 170 D N -0.646 119.811 120.400 0.096 0.000 2.363 170 D HA -0.047 4.518 4.640 -0.125 0.000 0.226 170 D C 1.389 177.768 176.300 0.131 0.000 1.020 170 D CA 0.599 54.653 54.000 0.091 0.000 0.892 170 D CB 0.216 41.056 40.800 0.067 0.000 0.900 170 D HN 0.228 nan 8.370 nan 0.000 0.531 171 S N -1.968 113.846 115.700 0.190 0.000 2.470 171 S HA 0.050 4.445 4.470 -0.125 0.000 0.222 171 S C 1.146 175.881 174.600 0.225 0.000 1.024 171 S CA 0.011 58.375 58.200 0.273 0.000 0.931 171 S CB 0.560 64.063 63.200 0.505 0.000 0.791 171 S HN 0.135 nan 8.310 nan 0.000 0.513 172 T N -0.052 114.615 114.554 0.188 0.000 2.831 172 T HA 0.550 4.825 4.350 -0.125 0.000 0.287 172 T C -0.104 174.634 174.700 0.064 0.000 1.070 172 T CA -0.825 61.352 62.100 0.128 0.000 1.010 172 T CB 1.692 70.640 68.868 0.134 0.000 1.264 172 T HN 0.126 nan 8.240 nan 0.000 0.532 173 R N 0.043 120.554 120.500 0.019 0.000 2.373 173 R HA 0.411 4.676 4.340 -0.125 0.000 0.221 173 R C 0.308 176.568 176.300 -0.066 0.000 0.893 173 R CA -0.107 55.983 56.100 -0.016 0.000 1.049 173 R CB 0.257 30.543 30.300 -0.023 0.000 1.119 173 R HN 0.508 nan 8.270 nan 0.000 0.535 174 I N 2.336 122.843 120.570 -0.105 0.000 2.634 174 I HA 0.017 4.112 4.170 -0.125 0.000 0.284 174 I C 0.686 176.713 176.117 -0.150 0.000 1.124 174 I CA -0.289 60.876 61.300 -0.225 0.000 1.417 174 I CB 0.608 38.312 38.000 -0.493 0.000 1.396 174 I HN -0.051 nan 8.210 nan 0.000 0.571 175 R N 7.167 127.570 120.500 -0.162 0.000 2.325 175 R HA 0.264 4.529 4.340 -0.125 0.000 0.323 175 R C -0.638 175.627 176.300 -0.058 0.000 1.177 175 R CA -0.418 55.628 56.100 -0.090 0.000 1.018 175 R CB -0.099 30.145 30.300 -0.093 0.000 1.070 175 R HN 0.364 nan 8.270 nan 0.000 0.495 176 I N 3.448 124.034 120.570 0.026 0.000 2.813 176 I HA 0.060 4.155 4.170 -0.125 0.000 0.287 176 I C 1.061 177.241 176.117 0.106 0.000 1.196 176 I CA 0.325 61.707 61.300 0.136 0.000 1.421 176 I CB 0.276 38.409 38.000 0.222 0.000 1.365 176 I HN 0.865 nan 8.210 nan 0.000 0.591 177 T N 0.121 114.755 114.554 0.134 0.000 2.858 177 T HA 0.382 4.657 4.350 -0.125 0.000 0.285 177 T C 0.552 175.317 174.700 0.107 0.000 1.052 177 T CA -0.671 61.480 62.100 0.084 0.000 1.009 177 T CB 1.845 70.737 68.868 0.040 0.000 1.241 177 T HN 0.439 nan 8.240 nan 0.000 0.542 178 D N 0.465 120.899 120.400 0.057 0.000 2.264 178 D HA -0.025 4.540 4.640 -0.125 0.000 0.208 178 D C 1.161 177.474 176.300 0.021 0.000 0.966 178 D CA 0.721 54.740 54.000 0.032 0.000 0.864 178 D CB -0.176 40.615 40.800 -0.015 0.000 0.933 178 D HN 0.477 nan 8.370 nan 0.000 0.499 179 N N 0.156 118.887 118.700 0.052 0.000 2.485 179 N HA 0.029 4.694 4.740 -0.125 0.000 0.199 179 N C 0.159 175.810 175.510 0.235 0.000 1.236 179 N CA 0.332 53.444 53.050 0.104 0.000 0.852 179 N CB 0.257 38.776 38.487 0.053 0.000 1.018 179 N HN 0.315 nan 8.380 nan 0.000 0.457 180 M N 0.125 119.886 119.600 0.268 0.000 2.572 180 M HA 0.471 4.876 4.480 -0.125 0.000 0.299 180 M C -1.173 175.326 176.300 0.332 0.000 1.205 180 M CA -1.059 54.413 55.300 0.287 0.000 0.876 180 M CB 2.572 35.397 32.600 0.374 0.000 1.728 180 M HN -0.037 nan 8.290 nan 0.000 0.458 181 F N 0.336 120.377 119.950 0.152 0.000 2.631 181 F HA 0.878 5.329 4.527 -0.126 0.000 0.308 181 F C -1.178 174.461 175.800 -0.268 0.000 1.097 181 F CA -1.519 56.458 58.000 -0.039 0.000 0.952 181 F CB 0.810 39.782 39.000 -0.046 0.000 1.307 181 F HN 0.832 nan 8.300 nan 0.000 0.450 182 c N 1.813 120.114 118.600 -0.499 0.000 2.667 182 c HA 1.034 5.529 4.570 -0.125 0.000 0.323 182 c C -0.536 173.380 174.090 -0.290 0.000 1.214 182 c CA -0.155 55.617 56.329 -0.929 0.000 1.721 182 c CB 0.758 42.255 42.510 -1.687 0.000 2.275 182 c HN 1.613 nan 8.230 nan 0.000 0.491 183 A N 1.472 124.229 122.820 -0.104 0.000 2.488 183 A HA 0.702 4.947 4.320 -0.125 0.000 0.298 183 A C -1.173 176.498 177.584 0.145 0.000 1.044 183 A CA -0.503 51.564 52.037 0.051 0.000 0.693 183 A CB 0.549 19.540 19.000 -0.015 0.000 1.272 183 A HN 0.924 nan 8.150 nan 0.000 0.402 184 Y N 1.275 121.673 120.300 0.163 0.000 2.426 184 Y HA 0.140 4.615 4.550 -0.126 0.000 0.344 184 Y C 1.312 177.315 175.900 0.171 0.000 1.256 184 Y CA -0.281 57.903 58.100 0.140 0.000 1.451 184 Y CB 0.861 39.367 38.460 0.077 0.000 1.342 184 Y HN 0.603 nan 8.280 nan 0.000 0.600 185 K N 1.069 121.686 120.400 0.360 0.000 2.374 185 K HA 0.063 4.307 4.320 -0.125 0.000 0.196 185 K C -0.164 176.537 176.600 0.169 0.000 1.023 185 K CA -0.001 56.449 56.287 0.272 0.000 1.103 185 K CB -0.071 32.564 32.500 0.224 0.000 0.848 185 K HN 0.514 nan 8.250 nan 0.000 0.528 186 K N 1.476 121.739 120.400 -0.229 0.000 7.566 186 K HA -0.222 4.023 4.320 -0.125 0.000 0.589 186 K C -0.493 176.027 176.600 -0.134 0.000 2.590 186 K CA 0.929 56.954 56.287 -0.436 0.000 2.016 186 K CB 0.102 31.971 32.500 -1.050 0.000 2.024 186 K HN 0.274 nan 8.250 nan 0.000 0.274 187 R N 0.383 120.896 120.500 0.021 0.000 2.923 187 R HA 0.807 5.071 4.340 -0.125 0.000 0.252 187 R C 0.143 176.590 176.300 0.245 0.000 1.130 187 R CA -0.594 55.601 56.100 0.158 0.000 1.043 187 R CB 1.819 32.164 30.300 0.074 0.000 1.205 187 R HN 0.830 nan 8.270 nan 0.000 0.495 188 G N 1.029 109.936 108.800 0.179 0.000 2.350 188 G HA2 0.173 4.058 3.960 -0.125 0.000 0.274 188 G HA3 0.173 4.058 3.960 -0.125 0.000 0.274 188 G C -2.026 172.940 174.900 0.109 0.000 1.621 188 G CA -0.753 44.436 45.100 0.148 0.000 0.935 188 G HN 0.519 nan 8.290 nan 0.000 0.694 189 D N -0.039 120.413 120.400 0.087 0.000 2.596 189 D HA 0.855 5.420 4.640 -0.125 0.000 0.262 189 D C 0.538 176.890 176.300 0.087 0.000 1.210 189 D CA 0.607 54.650 54.000 0.072 0.000 0.873 189 D CB 2.144 42.961 40.800 0.029 0.000 1.408 189 D HN 0.911 nan 8.370 nan 0.000 0.441 190 A N -0.113 122.761 122.820 0.090 0.000 2.257 190 A HA 0.779 5.024 4.320 -0.125 0.000 0.290 190 A C -0.117 177.503 177.584 0.059 0.000 1.201 190 A CA -0.175 51.918 52.037 0.094 0.000 0.863 190 A CB 0.632 19.690 19.000 0.097 0.000 1.256 190 A HN 0.678 nan 8.150 nan 0.000 0.506 191 c N -1.952 116.687 118.600 0.066 0.000 3.260 191 c HA 0.470 4.965 4.570 -0.125 0.000 0.366 191 c C -0.621 173.515 174.090 0.078 0.000 1.537 191 c CA -0.486 55.880 56.329 0.060 0.000 1.160 191 c CB 0.443 42.987 42.510 0.057 0.000 1.760 191 c HN 1.037 nan 8.230 nan 0.000 0.432 192 E N 0.292 120.536 120.200 0.074 0.000 2.415 192 E HA 0.391 4.666 4.350 -0.125 0.000 0.263 192 E C 0.942 177.605 176.600 0.106 0.000 0.995 192 E CA 1.291 57.742 56.400 0.086 0.000 0.915 192 E CB 0.253 29.995 29.700 0.069 0.000 0.951 192 E HN 1.657 nan 8.360 nan 0.000 0.449 193 G N 4.542 113.419 108.800 0.128 0.000 2.175 193 G HA2 -0.236 3.648 3.960 -0.125 0.000 0.244 193 G HA3 -0.236 3.648 3.960 -0.125 0.000 0.244 193 G C 0.506 175.507 174.900 0.168 0.000 0.982 193 G CA 0.291 45.482 45.100 0.151 0.000 0.641 193 G HN 0.689 nan 8.290 nan 0.000 0.527 194 D N 0.979 121.468 120.400 0.149 0.000 2.249 194 D HA 0.101 4.666 4.640 -0.125 0.000 0.205 194 D C 1.657 178.055 176.300 0.162 0.000 0.962 194 D CA 0.968 55.054 54.000 0.143 0.000 0.860 194 D CB -0.207 40.664 40.800 0.118 0.000 0.955 194 D HN 0.458 nan 8.370 nan 0.000 0.505 195 S N -0.375 115.443 115.700 0.197 0.000 2.574 195 S HA 0.192 4.587 4.470 -0.125 0.000 0.302 195 S C 1.642 176.310 174.600 0.113 0.000 1.270 195 S CA 0.847 59.175 58.200 0.213 0.000 1.040 195 S CB 0.520 63.946 63.200 0.377 0.000 0.767 195 S HN 0.507 nan 8.310 nan 0.000 0.494 196 G N 1.447 110.292 108.800 0.074 0.000 2.225 196 G HA2 -0.186 3.699 3.960 -0.125 0.000 0.254 196 G HA3 -0.186 3.699 3.960 -0.125 0.000 0.254 196 G C 0.437 175.422 174.900 0.142 0.000 0.988 196 G CA 0.141 45.285 45.100 0.074 0.000 0.625 196 G HN 1.210 nan 8.290 nan 0.000 0.527 197 G N 0.656 109.553 108.800 0.162 0.000 2.651 197 G HA2 0.615 4.500 3.960 -0.125 0.000 0.260 197 G HA3 0.615 4.500 3.960 -0.125 0.000 0.260 197 G C -2.159 172.868 174.900 0.212 0.000 1.216 197 G CA -0.179 45.023 45.100 0.169 0.000 0.913 197 G HN 0.425 nan 8.290 nan 0.000 0.535 198 P HA 0.414 nan 4.420 nan 0.000 0.292 198 P C -1.694 175.737 177.300 0.219 0.000 1.300 198 P CA -0.787 62.443 63.100 0.217 0.000 0.900 198 P CB 2.053 33.842 31.700 0.148 0.000 1.139 199 F N 3.621 123.631 119.950 0.099 0.000 2.375 199 F HA 0.464 4.917 4.527 -0.125 0.000 0.361 199 F C -0.670 175.163 175.800 0.056 0.000 1.117 199 F CA -0.457 57.547 58.000 0.006 0.000 1.037 199 F CB 0.881 39.755 39.000 -0.208 0.000 1.192 199 F HN 0.189 nan 8.300 nan 0.000 0.452 200 V N 4.429 124.135 119.914 -0.346 0.000 3.001 200 V HA 0.736 4.781 4.120 -0.125 0.000 0.314 200 V C -0.834 175.145 176.094 -0.192 0.000 1.099 200 V CA -1.039 61.201 62.300 -0.100 0.000 0.989 200 V CB 2.166 34.028 31.823 0.066 0.000 1.040 200 V HN 0.792 nan 8.190 nan 0.000 0.434 201 M N 1.714 121.305 119.600 -0.015 0.000 2.484 201 M HA 0.551 4.956 4.480 -0.125 0.000 0.289 201 M C -1.083 175.087 176.300 -0.217 0.000 1.206 201 M CA -0.681 54.555 55.300 -0.106 0.000 0.892 201 M CB 2.748 35.281 32.600 -0.112 0.000 1.712 201 M HN 0.677 nan 8.290 nan 0.000 0.462 202 K N 1.705 121.713 120.400 -0.654 0.000 2.264 202 K HA 0.313 4.558 4.320 -0.125 0.000 0.277 202 K C 0.369 176.702 176.600 -0.446 0.000 1.067 202 K CA 0.091 55.790 56.287 -0.980 0.000 0.900 202 K CB 1.512 32.882 32.500 -1.884 0.000 1.124 202 K HN 0.857 nan 8.250 nan 0.000 0.469 203 S N 3.941 119.537 115.700 -0.172 0.000 2.233 203 S HA -0.248 4.147 4.470 -0.125 0.000 0.334 203 S C 1.098 175.607 174.600 -0.151 0.000 1.401 203 S CA 1.840 59.973 58.200 -0.111 0.000 2.486 203 S CB -0.393 62.837 63.200 0.051 0.000 0.525 203 S HN 1.008 nan 8.310 nan 0.000 0.348 204 N N 1.001 119.696 118.700 -0.008 0.000 2.231 204 N HA -0.433 4.232 4.740 -0.125 0.000 0.232 204 N C 0.188 175.698 175.510 -0.001 0.000 1.357 204 N CA 1.517 54.575 53.050 0.013 0.000 0.795 204 N CB -2.220 36.300 38.487 0.055 0.000 1.266 204 N HN 0.977 nan 8.380 nan 0.000 0.616 205 N N -0.978 117.699 118.700 -0.038 0.000 2.708 205 N HA -0.302 4.363 4.740 -0.125 0.000 0.251 205 N C -0.852 174.588 175.510 -0.115 0.000 1.017 205 N CA 0.792 53.778 53.050 -0.106 0.000 0.742 205 N CB -0.747 37.687 38.487 -0.088 0.000 0.943 205 N HN 0.493 nan 8.380 nan 0.000 0.539 206 R N -0.546 119.909 120.500 -0.075 0.000 2.500 206 R HA 0.292 4.557 4.340 -0.125 0.000 0.275 206 R C -0.539 175.630 176.300 -0.218 0.000 1.051 206 R CA -0.332 55.707 56.100 -0.102 0.000 1.088 206 R CB 0.495 30.709 30.300 -0.143 0.000 1.063 206 R HN 0.237 nan 8.270 nan 0.000 0.511 207 W N 1.670 122.831 121.300 -0.231 0.000 2.391 207 W HA 0.312 4.901 4.660 -0.118 0.000 0.311 207 W C -0.629 175.591 176.519 -0.498 0.000 1.087 207 W CA -0.062 57.137 57.345 -0.244 0.000 1.209 207 W CB 0.680 30.018 29.460 -0.204 0.000 1.273 207 W HN 0.408 nan 8.180 nan 0.000 0.482 208 Y N 1.174 121.421 120.300 -0.090 0.000 2.446 208 Y HA 0.251 4.727 4.550 -0.124 0.000 0.345 208 Y C 0.130 175.954 175.900 -0.126 0.000 0.984 208 Y CA -1.323 56.697 58.100 -0.132 0.000 1.058 208 Y CB 1.977 40.377 38.460 -0.100 0.000 1.220 208 Y HN 0.284 nan 8.280 nan 0.000 0.455 209 Q N 3.202 123.012 119.800 0.017 0.000 2.406 209 Q HA 0.192 4.457 4.340 -0.125 0.000 0.242 209 Q C 0.202 176.292 176.000 0.149 0.000 1.036 209 Q CA -0.494 55.333 55.803 0.041 0.000 0.904 209 Q CB 0.635 29.378 28.738 0.009 0.000 1.244 209 Q HN 0.782 nan 8.270 nan 0.000 0.478 210 M N 1.597 121.308 119.600 0.185 0.000 2.077 210 M HA 0.119 4.524 4.480 -0.125 0.000 0.261 210 M C 0.921 177.432 176.300 0.352 0.000 1.070 210 M CA 1.225 56.631 55.300 0.176 0.000 1.125 210 M CB -0.717 31.988 32.600 0.175 0.000 1.339 210 M HN 0.583 nan 8.290 nan 0.000 0.409 211 G N -0.707 108.444 108.800 0.585 0.000 2.658 211 G HA2 0.710 4.595 3.960 -0.125 0.000 0.292 211 G HA3 0.710 4.595 3.960 -0.125 0.000 0.292 211 G C -1.330 173.820 174.900 0.417 0.000 1.320 211 G CA -0.643 44.798 45.100 0.568 0.000 0.933 211 G HN 0.187 nan 8.290 nan 0.000 0.476 212 I N 1.201 121.990 120.570 0.364 0.000 2.439 212 I HA 0.206 4.301 4.170 -0.125 0.000 0.285 212 I C -0.047 176.261 176.117 0.319 0.000 1.021 212 I CA -0.947 60.535 61.300 0.303 0.000 1.091 212 I CB 2.024 40.155 38.000 0.217 0.000 1.242 212 I HN 0.091 nan 8.210 nan 0.000 0.439 213 V N 5.203 125.323 119.914 0.343 0.000 2.539 213 V HA -0.077 3.968 4.120 -0.125 0.000 0.300 213 V C 0.938 177.091 176.094 0.098 0.000 1.019 213 V CA 0.801 63.186 62.300 0.142 0.000 1.160 213 V CB 0.621 32.554 31.823 0.182 0.000 0.901 213 V HN 0.950 nan 8.190 nan 0.000 0.481 214 S N 4.420 120.092 115.700 -0.047 0.000 3.142 214 S HA 0.387 4.782 4.470 -0.125 0.000 0.223 214 S C -0.010 174.751 174.600 0.269 0.000 0.939 214 S CA 0.075 58.400 58.200 0.208 0.000 0.826 214 S CB 0.550 63.859 63.200 0.182 0.000 0.823 214 S HN 0.917 nan 8.310 nan 0.000 0.612 215 W N -0.169 121.100 121.300 -0.053 0.000 2.959 215 W HA 0.607 5.191 4.660 -0.125 0.000 0.358 215 W C -0.603 175.895 176.519 -0.034 0.000 1.228 215 W CA -0.457 56.841 57.345 -0.078 0.000 1.183 215 W CB 0.319 29.717 29.460 -0.104 0.000 1.467 215 W HN 0.588 nan 8.180 nan 0.000 0.578 216 G N -0.738 108.135 108.800 0.120 0.000 2.316 216 G HA2 0.522 4.407 3.960 -0.125 0.000 0.296 216 G HA3 0.522 4.407 3.960 -0.125 0.000 0.296 216 G C -1.796 173.216 174.900 0.186 0.000 1.399 216 G CA 0.063 45.181 45.100 0.029 0.000 0.833 216 G HN 0.962 nan 8.290 nan 0.000 0.565 220 c N 0.931 119.540 118.600 0.016 0.000 3.246 220 c HA 0.751 5.246 4.570 -0.125 0.000 0.204 220 c C 0.040 174.135 174.090 0.008 0.000 1.879 220 c CA -0.614 55.723 56.329 0.015 0.000 1.318 220 c CB -1.314 41.212 42.510 0.027 0.000 2.288 220 c HN 0.545 nan 8.230 nan 0.000 0.530 221 R N 0.584 121.058 120.500 -0.044 0.000 2.764 221 R HA 0.137 4.402 4.340 -0.125 0.000 0.250 221 R C -1.934 174.324 176.300 -0.071 0.000 1.122 221 R CA -0.594 55.484 56.100 -0.036 0.000 1.022 221 R CB 0.998 31.290 30.300 -0.014 0.000 1.266 221 R HN 0.235 nan 8.270 nan 0.000 0.454 222 D N 0.806 121.183 120.400 -0.038 0.000 2.571 222 D HA 0.074 4.638 4.640 -0.125 0.000 0.231 222 D C 1.373 177.645 176.300 -0.047 0.000 1.133 222 D CA 2.348 56.322 54.000 -0.042 0.000 0.862 222 D CB 0.604 41.402 40.800 -0.003 0.000 1.179 222 D HN 0.792 nan 8.370 nan 0.000 0.474 223 G N 1.904 110.664 108.800 -0.068 0.000 2.160 223 G HA2 -0.326 3.559 3.960 -0.125 0.000 0.251 223 G HA3 -0.326 3.559 3.960 -0.125 0.000 0.251 223 G C 0.256 175.114 174.900 -0.070 0.000 1.008 223 G CA 0.514 45.624 45.100 0.017 0.000 0.724 223 G HN 0.504 nan 8.290 nan 0.000 0.514 224 K N -0.845 119.332 120.400 -0.373 0.000 2.378 224 K HA 0.672 4.917 4.320 -0.125 0.000 0.252 224 K C -0.831 175.288 176.600 -0.803 0.000 0.931 224 K CA -0.824 55.265 56.287 -0.331 0.000 0.794 224 K CB 1.533 33.991 32.500 -0.069 0.000 1.181 224 K HN 0.163 nan 8.250 nan 0.000 0.425 225 Y N -0.565 119.762 120.300 0.044 0.000 2.549 225 Y HA 0.589 5.064 4.550 -0.125 0.000 0.339 225 Y C 0.778 176.590 175.900 -0.146 0.000 1.053 225 Y CA -1.033 57.022 58.100 -0.075 0.000 1.105 225 Y CB 1.972 40.298 38.460 -0.225 0.000 1.258 225 Y HN 0.637 nan 8.280 nan 0.000 0.478 226 G N 0.870 109.574 108.800 -0.160 0.000 2.371 226 G HA2 0.594 4.479 3.960 -0.125 0.000 0.326 226 G HA3 0.594 4.479 3.960 -0.125 0.000 0.326 226 G C -1.753 172.671 174.900 -0.793 0.000 1.127 226 G CA -0.410 44.456 45.100 -0.389 0.000 0.885 226 G HN 0.309 nan 8.290 nan 0.000 0.477 227 F N 0.273 119.555 119.950 -1.113 0.000 2.469 227 F HA 0.573 5.024 4.527 -0.126 0.000 0.332 227 F C -0.536 174.534 175.800 -1.216 0.000 1.103 227 F CA -0.765 56.554 58.000 -1.136 0.000 0.979 227 F CB 2.108 40.263 39.000 -1.409 0.000 1.137 227 F HN 0.323 nan 8.300 nan 0.000 0.463 228 Y N 0.143 120.076 120.300 -0.612 0.000 2.442 228 Y HA 0.401 4.875 4.550 -0.127 0.000 0.344 228 Y C 0.249 175.877 175.900 -0.454 0.000 0.976 228 Y CA -1.279 56.440 58.100 -0.635 0.000 1.040 228 Y CB 1.903 39.545 38.460 -1.363 0.000 1.228 228 Y HN 0.487 nan 8.280 nan 0.000 0.451 229 T N 2.499 117.082 114.554 0.048 0.000 2.946 229 T HA -0.088 4.187 4.350 -0.125 0.000 0.311 229 T C -0.235 174.651 174.700 0.309 0.000 1.063 229 T CA 0.097 62.302 62.100 0.174 0.000 1.139 229 T CB 0.022 69.007 68.868 0.195 0.000 0.994 229 T HN 0.499 nan 8.240 nan 0.000 0.547 230 H N 3.610 122.840 119.070 0.267 0.000 2.818 230 H HA 0.247 4.728 4.556 -0.125 0.000 0.269 230 H C 1.022 176.511 175.328 0.269 0.000 1.277 230 H CA -0.642 55.638 56.048 0.385 0.000 1.290 230 H CB -0.074 29.907 29.762 0.366 0.000 1.479 230 H HN 0.393 nan 8.280 nan 0.000 0.507 231 V N 5.598 125.743 119.914 0.385 0.000 2.250 231 V HA -0.351 3.694 4.120 -0.125 0.000 0.253 231 V C 2.247 178.512 176.094 0.286 0.000 1.065 231 V CA 2.282 64.762 62.300 0.300 0.000 1.039 231 V CB -1.026 30.947 31.823 0.251 0.000 0.647 231 V HN 0.604 nan 8.190 nan 0.000 0.446 232 F N 1.171 121.306 119.950 0.309 0.000 2.091 232 F HA -0.237 4.214 4.527 -0.126 0.000 0.299 232 F C 2.632 178.602 175.800 0.284 0.000 1.103 232 F CA 2.013 60.191 58.000 0.296 0.000 1.228 232 F CB -0.421 38.736 39.000 0.261 0.000 0.984 232 F HN -0.036 nan 8.300 nan 0.000 0.477 233 R N -0.136 120.379 120.500 0.025 0.000 2.159 233 R HA -0.112 4.152 4.340 -0.125 0.000 0.237 233 R C 1.637 177.888 176.300 -0.081 0.000 1.131 233 R CA 1.565 57.577 56.100 -0.146 0.000 0.982 233 R CB -0.399 29.812 30.300 -0.148 0.000 0.868 233 R HN 0.375 nan 8.270 nan 0.000 0.453 234 L N -0.521 120.728 121.223 0.043 0.000 2.808 234 L HA 0.166 4.431 4.340 -0.125 0.000 0.246 234 L C 1.845 178.797 176.870 0.137 0.000 1.153 234 L CA -0.053 54.881 54.840 0.156 0.000 0.956 234 L CB 0.163 42.360 42.059 0.230 0.000 1.270 234 L HN -0.083 nan 8.230 nan 0.000 0.528 235 K N 0.788 121.155 120.400 -0.054 0.000 2.211 235 K HA -0.205 4.040 4.320 -0.125 0.000 0.204 235 K C 1.761 178.335 176.600 -0.042 0.000 1.047 235 K CA 1.260 57.520 56.287 -0.044 0.000 0.935 235 K CB 0.272 32.731 32.500 -0.068 0.000 0.728 235 K HN 0.037 nan 8.250 nan 0.000 0.452 236 K N -0.121 120.251 120.400 -0.047 0.000 2.057 236 K HA -0.143 4.101 4.320 -0.125 0.000 0.206 236 K C 1.336 177.945 176.600 0.015 0.000 1.050 236 K CA 1.215 57.488 56.287 -0.023 0.000 0.935 236 K CB -0.671 31.811 32.500 -0.031 0.000 0.715 236 K HN 0.324 nan 8.250 nan 0.000 0.439 237 W N 1.557 122.822 121.300 -0.058 0.000 2.321 237 W HA -0.164 4.420 4.660 -0.126 0.000 0.306 237 W C 1.452 177.901 176.519 -0.116 0.000 1.217 237 W CA 1.472 58.774 57.345 -0.072 0.000 1.257 237 W CB -0.447 29.014 29.460 0.002 0.000 1.145 237 W HN 0.003 nan 8.180 nan 0.000 0.509 238 I N 0.324 120.753 120.570 -0.234 0.000 2.179 238 I HA -0.343 3.752 4.170 -0.125 0.000 0.242 238 I C 2.272 178.095 176.117 -0.491 0.000 1.088 238 I CA 1.779 62.814 61.300 -0.442 0.000 1.357 238 I CB -0.717 37.190 38.000 -0.155 0.000 1.051 238 I HN -0.029 nan 8.210 nan 0.000 0.409 239 Q N 0.335 119.944 119.800 -0.319 0.000 2.311 239 Q HA -0.086 4.179 4.340 -0.125 0.000 0.203 239 Q C 2.082 177.859 176.000 -0.373 0.000 0.954 239 Q CA 0.654 56.270 55.803 -0.311 0.000 0.885 239 Q CB -0.127 28.497 28.738 -0.191 0.000 0.963 239 Q HN 0.211 nan 8.270 nan 0.000 0.471 240 K N 0.414 120.583 120.400 -0.384 0.000 2.020 240 K HA -0.171 4.074 4.320 -0.125 0.000 0.212 240 K C 2.027 178.309 176.600 -0.529 0.000 1.050 240 K CA 1.875 57.935 56.287 -0.377 0.000 0.929 240 K CB -0.508 31.817 32.500 -0.292 0.000 0.714 240 K HN 0.321 nan 8.250 nan 0.000 0.443 241 V N -0.385 119.103 119.914 -0.710 0.000 2.649 241 V HA -0.076 3.969 4.120 -0.125 0.000 0.248 241 V C 2.106 177.742 176.094 -0.764 0.000 1.054 241 V CA 1.002 62.848 62.300 -0.756 0.000 1.073 241 V CB -0.132 31.170 31.823 -0.867 0.000 0.699 241 V HN 0.231 nan 8.190 nan 0.000 0.463 242 I N 2.088 122.173 120.570 -0.808 0.000 2.286 242 I HA -0.105 3.989 4.170 -0.125 0.000 0.245 242 I C 1.945 177.849 176.117 -0.356 0.000 1.104 242 I CA 1.915 62.777 61.300 -0.731 0.000 1.397 242 I CB -0.403 37.090 38.000 -0.846 0.000 1.072 242 I HN 0.539 nan 8.210 nan 0.000 0.417 243 D N -0.430 119.756 120.400 -0.357 0.000 2.328 243 D HA -0.131 4.434 4.640 -0.125 0.000 0.226 243 D C 1.619 177.743 176.300 -0.294 0.000 1.066 243 D CA 0.219 54.075 54.000 -0.240 0.000 0.861 243 D CB -0.035 40.657 40.800 -0.180 0.000 0.912 243 D HN 0.402 nan 8.370 nan 0.000 0.521 244 Q N -0.507 118.998 119.800 -0.492 0.000 2.388 244 Q HA 0.105 4.370 4.340 -0.125 0.000 0.204 244 Q C 0.027 175.649 176.000 -0.630 0.000 0.946 244 Q CA 0.507 55.873 55.803 -0.729 0.000 0.880 244 Q CB 0.252 28.157 28.738 -1.389 0.000 0.997 244 Q HN 0.328 nan 8.270 nan 0.000 0.552 245 F N -0.935 119.014 119.950 -0.002 0.000 2.810 245 F HA 0.591 5.042 4.527 -0.125 0.000 0.353 245 F C 0.286 176.223 175.800 0.228 0.000 1.227 245 F CA -0.677 57.392 58.000 0.114 0.000 1.210 245 F CB 0.034 39.150 39.000 0.194 0.000 1.039 245 F HN -0.000 nan 8.300 nan 0.000 0.509 246 G N -0.472 108.550 108.800 0.371 0.000 2.938 246 G HA2 0.516 4.401 3.960 -0.125 0.000 0.258 246 G HA3 0.516 4.401 3.960 -0.125 0.000 0.258 246 G C -0.609 174.549 174.900 0.430 0.000 1.356 246 G CA -0.393 45.058 45.100 0.586 0.000 1.052 246 G HN -0.020 nan 8.290 nan 0.000 0.550 247 E N 0.000 120.565 120.200 0.609 0.000 2.725 247 E HA 0.000 4.275 4.350 -0.125 0.000 0.291 247 E CA 0.000 56.575 56.400 0.292 0.000 0.976 247 E CB 0.000 29.831 29.700 0.219 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440