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 1nrs_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 ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.154 176.117 0.062 0.000 1.063 16 I CA 0.000 61.337 61.300 0.062 0.000 1.566 16 I CB 0.000 38.022 38.000 0.036 0.000 1.214 17 V N 5.006 124.963 119.914 0.071 0.000 2.347 17 V HA 0.516 4.608 4.120 -0.047 0.000 0.280 17 V C 0.804 176.941 176.094 0.072 0.000 1.021 17 V CA -0.272 62.068 62.300 0.066 0.000 0.847 17 V CB 1.033 32.896 31.823 0.066 0.000 0.990 17 V HN 0.950 nan 8.190 nan 0.000 0.444 18 E N 2.932 123.167 120.200 0.059 0.000 2.833 18 E HA -0.140 4.182 4.350 -0.047 0.000 0.289 18 E C 0.663 177.299 176.600 0.060 0.000 0.980 18 E CA 0.831 57.266 56.400 0.058 0.000 0.897 18 E CB -1.164 28.578 29.700 0.069 0.000 1.440 18 E HN 1.001 nan 8.360 nan 0.000 0.410 19 G N -0.912 107.918 108.800 0.050 0.000 2.546 19 G HA2 0.653 4.584 3.960 -0.047 0.000 0.239 19 G HA3 0.653 4.584 3.960 -0.047 0.000 0.239 19 G C -0.244 174.672 174.900 0.027 0.000 1.476 19 G CA 0.258 45.381 45.100 0.038 0.000 1.064 19 G HN 0.343 nan 8.290 nan 0.000 0.561 20 S N -1.226 114.481 115.700 0.012 0.000 2.565 20 S HA 0.349 4.791 4.470 -0.047 0.000 0.269 20 S C -1.837 172.757 174.600 -0.011 0.000 1.153 20 S CA -0.674 57.530 58.200 0.007 0.000 0.835 20 S CB 1.924 65.132 63.200 0.012 0.000 1.122 20 S HN 0.475 nan 8.310 nan 0.000 0.462 21 D N 2.336 122.735 120.400 -0.002 0.000 2.417 21 D HA 0.464 5.076 4.640 -0.047 0.000 0.250 21 D C 0.437 176.742 176.300 0.009 0.000 1.166 21 D CA 0.394 54.392 54.000 -0.003 0.000 0.881 21 D CB 0.718 41.535 40.800 0.028 0.000 1.164 21 D HN 0.679 nan 8.370 nan 0.000 0.467 22 A N 3.391 126.206 122.820 -0.009 0.000 2.429 22 A HA 0.151 4.443 4.320 -0.047 0.000 0.242 22 A C 0.573 178.221 177.584 0.107 0.000 1.088 22 A CA -0.137 51.908 52.037 0.013 0.000 0.784 22 A CB 0.299 19.271 19.000 -0.047 0.000 1.038 22 A HN 0.588 nan 8.150 nan 0.000 0.501 23 E N 0.024 120.234 120.200 0.018 0.000 2.283 23 E HA 0.339 4.660 4.350 -0.047 0.000 0.267 23 E C -0.330 176.212 176.600 -0.097 0.000 1.045 23 E CA -0.723 55.658 56.400 -0.031 0.000 0.884 23 E CB 0.771 30.443 29.700 -0.046 0.000 1.106 23 E HN 0.465 nan 8.360 nan 0.000 0.408 24 I N 1.784 122.242 120.570 -0.186 0.000 2.683 24 I HA 0.010 4.152 4.170 -0.047 0.000 0.286 24 I C 1.406 177.468 176.117 -0.091 0.000 1.175 24 I CA 0.840 62.014 61.300 -0.210 0.000 1.429 24 I CB -0.402 37.491 38.000 -0.178 0.000 1.371 24 I HN 0.908 nan 8.210 nan 0.000 0.569 25 G N 5.341 114.117 108.800 -0.040 0.000 2.198 25 G HA2 -0.324 3.607 3.960 -0.047 0.000 0.260 25 G HA3 -0.324 3.607 3.960 -0.047 0.000 0.260 25 G C 0.884 175.644 174.900 -0.234 0.000 1.025 25 G CA 0.628 45.655 45.100 -0.122 0.000 0.769 25 G HN 0.661 nan 8.290 nan 0.000 0.507 26 M N -0.535 118.921 119.600 -0.239 0.000 2.388 26 M HA 0.191 4.643 4.480 -0.047 0.000 0.265 26 M C 0.959 176.937 176.300 -0.537 0.000 1.088 26 M CA 1.461 56.579 55.300 -0.303 0.000 1.134 26 M CB 0.377 32.853 32.600 -0.208 0.000 1.384 26 M HN 0.150 nan 8.290 nan 0.000 0.447 27 S N 0.537 115.841 115.700 -0.661 0.000 2.235 27 S HA 0.288 4.730 4.470 -0.047 0.000 0.152 27 S C -2.121 171.800 174.600 -1.131 0.000 1.649 27 S CA -0.935 56.612 58.200 -1.088 0.000 1.277 27 S CB 0.830 63.669 63.200 -0.602 0.000 1.299 27 S HN 0.209 nan 8.310 nan 0.000 0.388 28 P HA 0.017 nan 4.420 nan 0.000 0.239 28 P C 0.600 177.624 177.300 -0.459 0.000 1.184 28 P CA 0.455 63.190 63.100 -0.608 0.000 0.760 28 P CB -0.268 31.176 31.700 -0.427 0.000 0.884 29 W N -1.066 120.208 121.300 -0.044 0.000 2.996 29 W HA 0.375 5.013 4.660 -0.038 0.000 0.270 29 W C 0.680 177.213 176.519 0.022 0.000 1.280 29 W CA -0.478 56.852 57.345 -0.025 0.000 1.549 29 W CB -1.463 27.973 29.460 -0.041 0.000 1.079 29 W HN -0.172 nan 8.180 nan 0.000 0.629 30 Q N 2.276 122.015 119.800 -0.103 0.000 2.315 30 Q HA 0.254 4.565 4.340 -0.047 0.000 0.289 30 Q C -0.786 175.326 176.000 0.186 0.000 1.044 30 Q CA 0.490 56.332 55.803 0.064 0.000 0.920 30 Q CB 0.830 29.481 28.738 -0.146 0.000 1.214 30 Q HN 0.107 nan 8.270 nan 0.000 0.392 31 V N 5.873 125.944 119.914 0.262 0.000 2.656 31 V HA 0.400 4.492 4.120 -0.047 0.000 0.307 31 V C -0.360 175.927 176.094 0.322 0.000 1.051 31 V CA -0.887 61.575 62.300 0.270 0.000 0.893 31 V CB 1.796 33.747 31.823 0.214 0.000 0.999 31 V HN 1.012 nan 8.190 nan 0.000 0.426 32 M N 5.479 125.216 119.600 0.227 0.000 2.264 32 M HA 0.592 5.044 4.480 -0.047 0.000 0.352 32 M C -1.492 174.894 176.300 0.142 0.000 1.173 32 M CA -0.224 55.158 55.300 0.137 0.000 1.075 32 M CB 1.028 33.488 32.600 -0.233 0.000 1.621 32 M HN 0.523 nan 8.290 nan 0.000 0.457 33 L N 5.481 126.798 121.223 0.156 0.000 2.260 33 L HA 0.441 4.753 4.340 -0.047 0.000 0.289 33 L C -1.192 175.779 176.870 0.167 0.000 1.057 33 L CA -0.318 54.605 54.840 0.139 0.000 0.811 33 L CB 0.597 42.716 42.059 0.100 0.000 1.184 33 L HN 0.693 nan 8.230 nan 0.000 0.429 34 F N 4.195 124.140 119.950 -0.008 0.000 2.467 34 F HA 0.474 4.986 4.527 -0.025 0.000 0.336 34 F C 0.604 176.394 175.800 -0.017 0.000 1.123 34 F CA -0.601 57.383 58.000 -0.028 0.000 0.964 34 F CB 1.147 40.119 39.000 -0.046 0.000 1.136 34 F HN 0.402 nan 8.300 nan 0.000 0.447 35 R N 1.898 121.925 120.500 -0.787 0.000 2.896 35 R HA 0.235 4.547 4.340 -0.047 0.000 0.283 35 R C -0.293 175.623 176.300 -0.640 0.000 1.201 35 R CA -0.220 55.527 56.100 -0.587 0.000 1.178 35 R CB 0.607 30.625 30.300 -0.469 0.000 1.152 35 R HN 0.651 nan 8.270 nan 0.000 0.590 36 S N 1.154 116.778 115.700 -0.126 0.000 2.474 36 S HA 0.254 4.696 4.470 -0.047 0.000 0.276 36 S C -2.123 172.419 174.600 -0.096 0.000 1.227 36 S CA -1.545 56.596 58.200 -0.098 0.000 1.050 36 S CB 0.583 63.751 63.200 -0.054 0.000 0.939 36 S HN 0.307 nan 8.310 nan 0.000 0.490 37 P HA 0.073 nan 4.420 nan 0.000 0.265 37 P C -0.486 176.704 177.300 -0.183 0.000 1.193 37 P CA -0.203 62.837 63.100 -0.100 0.000 0.765 37 P CB 0.289 31.941 31.700 -0.079 0.000 0.823 38 Q N 2.591 122.286 119.800 -0.175 0.000 2.304 38 Q HA 0.026 4.338 4.340 -0.047 0.000 0.301 38 Q C 0.429 176.127 176.000 -0.503 0.000 1.063 38 Q CA 1.139 56.734 55.803 -0.345 0.000 0.947 38 Q CB 0.228 29.015 28.738 0.083 0.000 1.201 38 Q HN 0.678 nan 8.270 nan 0.000 0.389 39 E N 0.331 119.886 120.200 -1.075 0.000 2.650 39 E HA 0.178 4.500 4.350 -0.047 0.000 0.297 39 E C -1.300 175.028 176.600 -0.453 0.000 1.131 39 E CA -0.689 55.426 56.400 -0.476 0.000 0.913 39 E CB 0.097 29.666 29.700 -0.219 0.000 1.181 39 E HN 0.439 nan 8.360 nan 0.000 0.440 40 L N 3.581 124.767 121.223 -0.061 0.000 2.534 40 L HA 0.123 4.435 4.340 -0.047 0.000 0.271 40 L C -0.169 176.708 176.870 0.011 0.000 1.178 40 L CA 0.027 54.911 54.840 0.074 0.000 0.907 40 L CB 0.451 42.564 42.059 0.090 0.000 1.164 40 L HN 0.818 nan 8.230 nan 0.000 0.482 41 L N 5.059 126.299 121.223 0.029 0.000 2.347 41 L HA 0.266 4.578 4.340 -0.047 0.000 0.196 41 L C 0.214 177.127 176.870 0.072 0.000 1.072 41 L CA 0.623 55.477 54.840 0.023 0.000 0.817 41 L CB 0.639 42.691 42.059 -0.012 0.000 1.029 41 L HN 0.736 nan 8.230 nan 0.000 0.478 42 c N -2.581 116.082 118.600 0.105 0.000 3.284 42 c HA 0.616 5.157 4.570 -0.047 0.000 0.348 42 c C 0.220 174.424 174.090 0.191 0.000 1.448 42 c CA -0.799 55.608 56.329 0.131 0.000 1.223 42 c CB 0.797 43.350 42.510 0.072 0.000 1.588 42 c HN 0.447 nan 8.230 nan 0.000 0.451 43 G N 0.004 108.931 108.800 0.212 0.000 2.522 43 G HA2 0.847 4.779 3.960 -0.047 0.000 0.304 43 G HA3 0.847 4.779 3.960 -0.047 0.000 0.304 43 G C -0.615 174.405 174.900 0.200 0.000 1.210 43 G CA 0.496 45.756 45.100 0.267 0.000 0.960 43 G HN 1.620 nan 8.290 nan 0.000 0.497 44 A N -0.880 122.070 122.820 0.216 0.000 2.493 44 A HA 0.877 5.169 4.320 -0.047 0.000 0.300 44 A C -0.390 177.327 177.584 0.222 0.000 1.152 44 A CA 0.161 52.315 52.037 0.194 0.000 0.643 44 A CB 1.069 20.177 19.000 0.180 0.000 1.316 44 A HN 2.099 nan 8.150 nan 0.000 0.469 45 S N -0.883 114.950 115.700 0.222 0.000 2.564 45 S HA 0.695 5.136 4.470 -0.047 0.000 0.274 45 S C -1.366 173.376 174.600 0.236 0.000 1.124 45 S CA -0.555 57.798 58.200 0.255 0.000 0.869 45 S CB 1.399 64.756 63.200 0.262 0.000 1.105 45 S HN 1.851 nan 8.310 nan 0.000 0.472 46 L N 2.771 124.148 121.223 0.257 0.000 2.257 46 L HA 0.585 4.896 4.340 -0.047 0.000 0.290 46 L C 0.476 177.451 176.870 0.176 0.000 1.044 46 L CA -0.511 54.458 54.840 0.215 0.000 0.810 46 L CB 0.654 42.825 42.059 0.188 0.000 1.193 46 L HN 0.874 nan 8.230 nan 0.000 0.425 47 I N 1.230 121.908 120.570 0.178 0.000 3.941 47 I HA 0.390 4.532 4.170 -0.047 0.000 0.321 47 I C 0.380 176.584 176.117 0.146 0.000 1.284 47 I CA 0.331 61.708 61.300 0.129 0.000 1.226 47 I CB 0.080 38.151 38.000 0.118 0.000 1.045 47 I HN 0.596 nan 8.210 nan 0.000 0.420 48 S N 0.320 116.158 115.700 0.231 0.000 2.727 48 S HA 0.244 4.685 4.470 -0.047 0.000 0.278 48 S C -0.226 174.618 174.600 0.406 0.000 1.186 48 S CA -0.042 58.341 58.200 0.306 0.000 0.836 48 S CB 0.955 64.364 63.200 0.348 0.000 1.186 48 S HN 0.266 nan 8.310 nan 0.000 0.499 49 D N -0.622 120.034 120.400 0.426 0.000 2.363 49 D HA 0.106 4.718 4.640 -0.047 0.000 0.226 49 D C 1.000 177.378 176.300 0.130 0.000 1.020 49 D CA 0.315 54.485 54.000 0.283 0.000 0.892 49 D CB -0.098 40.639 40.800 -0.106 0.000 0.900 49 D HN 0.515 nan 8.370 nan 0.000 0.531 50 R N -1.970 118.603 120.500 0.122 0.000 2.541 50 R HA 0.248 4.560 4.340 -0.047 0.000 0.332 50 R C -0.852 175.325 176.300 -0.206 0.000 0.951 50 R CA -0.384 55.651 56.100 -0.108 0.000 1.136 50 R CB 0.681 30.827 30.300 -0.258 0.000 1.449 50 R HN 0.034 nan 8.270 nan 0.000 0.531 51 W N 0.130 121.499 121.300 0.115 0.000 2.736 51 W HA 0.559 5.190 4.660 -0.047 0.000 0.335 51 W C -0.790 175.802 176.519 0.122 0.000 1.059 51 W CA -0.791 56.621 57.345 0.111 0.000 1.226 51 W CB 1.900 31.412 29.460 0.087 0.000 1.416 51 W HN -0.369 nan 8.180 nan 0.000 0.505 52 V N 4.209 124.375 119.914 0.420 0.000 2.656 52 V HA 0.447 4.539 4.120 -0.047 0.000 0.307 52 V C -1.076 175.199 176.094 0.302 0.000 1.051 52 V CA -1.045 61.435 62.300 0.299 0.000 0.893 52 V CB 1.747 33.706 31.823 0.226 0.000 0.999 52 V HN 0.291 nan 8.190 nan 0.000 0.426 53 L N 3.531 124.904 121.223 0.249 0.000 2.317 53 L HA 0.897 5.209 4.340 -0.047 0.000 0.281 53 L C 0.010 176.996 176.870 0.192 0.000 1.024 53 L CA 0.849 55.825 54.840 0.228 0.000 0.810 53 L CB 1.747 43.927 42.059 0.203 0.000 1.240 53 L HN 0.924 nan 8.230 nan 0.000 0.427 54 T N 2.439 117.094 114.554 0.169 0.000 2.645 54 T HA 0.802 5.124 4.350 -0.047 0.000 0.300 54 T C -1.482 173.245 174.700 0.044 0.000 1.210 54 T CA -0.007 62.154 62.100 0.103 0.000 1.034 54 T CB 1.152 70.077 68.868 0.095 0.000 1.537 54 T HN 0.781 nan 8.240 nan 0.000 0.492 55 A N 0.679 123.463 122.820 -0.059 0.000 2.309 55 A HA 0.715 5.007 4.320 -0.047 0.000 0.298 55 A C 1.460 178.889 177.584 -0.258 0.000 1.165 55 A CA 0.273 52.207 52.037 -0.171 0.000 0.821 55 A CB 0.322 19.155 19.000 -0.279 0.000 1.102 55 A HN 1.201 nan 8.150 nan 0.000 0.500 56 A N 1.406 124.031 122.820 -0.323 0.000 1.978 56 A HA -0.176 4.116 4.320 -0.047 0.000 0.220 56 A C 1.716 179.065 177.584 -0.392 0.000 1.170 56 A CA 1.769 53.507 52.037 -0.498 0.000 0.636 56 A CB -0.944 17.454 19.000 -1.004 0.000 0.810 56 A HN 1.095 nan 8.150 nan 0.000 0.448 57 H N -2.049 116.906 119.070 -0.193 0.000 2.556 57 H HA 0.034 4.562 4.556 -0.047 0.000 0.268 57 H C 1.249 176.603 175.328 0.043 0.000 0.996 57 H CA 0.943 57.020 56.048 0.048 0.000 1.157 57 H CB -0.482 29.411 29.762 0.217 0.000 1.355 57 H HN 0.437 nan 8.280 nan 0.000 0.597 58 c N 1.124 119.576 118.600 -0.248 0.000 2.533 58 c HA 0.260 4.802 4.570 -0.047 0.000 0.272 58 c C 1.436 175.514 174.090 -0.019 0.000 1.371 58 c CA -0.412 55.867 56.329 -0.084 0.000 1.758 58 c CB -0.515 41.938 42.510 -0.096 0.000 1.972 58 c HN 0.387 nan 8.230 nan 0.000 0.522 59 L N 0.312 121.518 121.223 -0.029 0.000 2.431 59 L HA 0.351 4.662 4.340 -0.047 0.000 0.260 59 L C 0.495 177.365 176.870 0.000 0.000 1.098 59 L CA 0.039 54.871 54.840 -0.012 0.000 0.800 59 L CB 0.283 42.334 42.059 -0.013 0.000 1.210 59 L HN -0.040 nan 8.230 nan 0.000 0.465 60 T N -0.527 114.007 114.554 -0.033 0.000 2.874 60 T HA 0.073 4.395 4.350 -0.047 0.000 0.281 60 T C 0.892 175.571 174.700 -0.035 0.000 0.994 60 T CA -0.446 61.631 62.100 -0.037 0.000 1.015 60 T CB 1.441 70.287 68.868 -0.036 0.000 1.028 60 T HN 0.545 nan 8.240 nan 0.000 0.523 61 E N 1.336 121.510 120.200 -0.044 0.000 2.114 61 E HA -0.178 4.144 4.350 -0.047 0.000 0.199 61 E C 1.700 178.285 176.600 -0.026 0.000 1.008 61 E CA 1.618 57.994 56.400 -0.040 0.000 0.810 61 E CB -0.023 29.645 29.700 -0.053 0.000 0.739 61 E HN 0.516 nan 8.360 nan 0.000 0.456 62 N N 0.289 118.973 118.700 -0.027 0.000 2.280 62 N HA -0.035 4.677 4.740 -0.047 0.000 0.192 62 N C -0.066 175.432 175.510 -0.020 0.000 1.109 62 N CA 0.333 53.371 53.050 -0.020 0.000 0.855 62 N CB 0.394 38.869 38.487 -0.020 0.000 0.974 62 N HN 0.160 nan 8.380 nan 0.000 0.482 63 D N 1.133 121.517 120.400 -0.027 0.000 2.338 63 D HA 0.103 4.715 4.640 -0.047 0.000 0.239 63 D C 0.321 176.599 176.300 -0.038 0.000 1.095 63 D CA 0.345 54.323 54.000 -0.036 0.000 0.888 63 D CB 0.686 41.460 40.800 -0.043 0.000 0.899 63 D HN 0.258 nan 8.370 nan 0.000 0.525 64 L N 0.409 121.623 121.223 -0.016 0.000 2.370 64 L HA 0.445 4.757 4.340 -0.047 0.000 0.266 64 L C -1.322 175.570 176.870 0.037 0.000 1.002 64 L CA -0.871 53.971 54.840 0.004 0.000 0.818 64 L CB 2.514 44.576 42.059 0.006 0.000 1.325 64 L HN -0.239 nan 8.230 nan 0.000 0.418 65 L N 2.760 124.029 121.223 0.078 0.000 2.493 65 L HA 0.515 4.827 4.340 -0.047 0.000 0.265 65 L C -0.883 176.069 176.870 0.137 0.000 0.954 65 L CA -0.226 54.686 54.840 0.121 0.000 0.844 65 L CB 2.284 44.466 42.059 0.205 0.000 1.302 65 L HN 0.147 nan 8.230 nan 0.000 0.405 66 V N 4.657 124.634 119.914 0.104 0.000 2.394 66 V HA 0.555 4.646 4.120 -0.047 0.000 0.282 66 V C -0.120 176.024 176.094 0.082 0.000 1.031 66 V CA -0.587 61.775 62.300 0.104 0.000 0.881 66 V CB 1.607 33.487 31.823 0.095 0.000 0.982 66 V HN 0.612 nan 8.190 nan 0.000 0.451 67 R N 6.114 126.650 120.500 0.060 0.000 2.288 67 R HA 0.625 4.936 4.340 -0.047 0.000 0.326 67 R C -1.092 175.234 176.300 0.044 0.000 0.959 67 R CA -0.421 55.682 56.100 0.005 0.000 0.834 67 R CB 1.530 31.762 30.300 -0.113 0.000 1.157 67 R HN 0.578 nan 8.270 nan 0.000 0.470 68 I N 0.536 121.140 120.570 0.057 0.000 2.525 68 I HA 0.407 4.549 4.170 -0.047 0.000 0.301 68 I C 1.067 177.228 176.117 0.074 0.000 0.992 68 I CA -0.516 60.841 61.300 0.094 0.000 1.162 68 I CB 1.982 40.052 38.000 0.117 0.000 1.332 68 I HN 0.860 nan 8.210 nan 0.000 0.458 69 G N 3.255 112.115 108.800 0.101 0.000 2.149 69 G HA2 -0.219 3.712 3.960 -0.047 0.000 0.235 69 G HA3 -0.219 3.712 3.960 -0.047 0.000 0.235 69 G C 0.068 175.008 174.900 0.068 0.000 1.018 69 G CA -0.349 44.811 45.100 0.100 0.000 0.728 69 G HN 0.613 nan 8.290 nan 0.000 0.508 70 K N -1.382 119.098 120.400 0.135 0.000 2.168 70 K HA 0.552 4.844 4.320 -0.047 0.000 0.258 70 K C 0.792 177.596 176.600 0.340 0.000 1.010 70 K CA -0.054 56.332 56.287 0.165 0.000 0.929 70 K CB 0.996 33.541 32.500 0.074 0.000 0.998 70 K HN 0.383 nan 8.250 nan 0.000 0.479 71 H N -0.767 118.416 119.070 0.189 0.000 2.006 71 H HA 0.139 4.654 4.556 -0.068 0.000 0.189 71 H C -0.080 175.434 175.328 0.309 0.000 0.887 71 H CA 0.111 56.268 56.048 0.183 0.000 0.958 71 H CB 0.530 30.302 29.762 0.015 0.000 1.163 71 H HN 0.430 nan 8.280 nan 0.000 0.364 72 S N 1.087 116.827 115.700 0.068 0.000 2.528 72 S HA 0.142 4.584 4.470 -0.047 0.000 0.277 72 S C 1.378 175.910 174.600 -0.114 0.000 1.297 72 S CA -0.220 57.977 58.200 -0.006 0.000 1.052 72 S CB 0.720 63.894 63.200 -0.042 0.000 0.917 72 S HN 0.517 nan 8.310 nan 0.000 0.492 73 R N 2.911 123.341 120.500 -0.117 0.000 2.082 73 R HA -0.082 4.230 4.340 -0.047 0.000 0.234 73 R C 1.770 177.841 176.300 -0.382 0.000 1.136 73 R CA 2.263 58.086 56.100 -0.461 0.000 0.935 73 R CB -0.639 29.628 30.300 -0.054 0.000 0.842 73 R HN 0.651 nan 8.270 nan 0.000 0.430 74 T N -0.156 114.289 114.554 -0.183 0.000 3.023 74 T HA 0.171 4.492 4.350 -0.047 0.000 0.249 74 T C -0.067 174.565 174.700 -0.113 0.000 1.050 74 T CA -0.193 61.829 62.100 -0.130 0.000 1.088 74 T CB 0.215 69.051 68.868 -0.053 0.000 0.946 74 T HN 0.032 nan 8.240 nan 0.000 0.480 75 R N 1.024 121.468 120.500 -0.095 0.000 2.594 75 R HA 0.351 4.663 4.340 -0.047 0.000 0.272 75 R C -0.103 176.154 176.300 -0.072 0.000 1.074 75 R CA -0.492 55.573 56.100 -0.058 0.000 1.105 75 R CB -0.222 30.049 30.300 -0.047 0.000 1.008 75 R HN 0.307 nan 8.270 nan 0.000 0.472 76 Y N 0.887 121.110 120.300 -0.127 0.000 2.686 76 Y HA 0.162 4.686 4.550 -0.043 0.000 0.460 76 Y C 1.452 177.287 175.900 -0.108 0.000 1.427 76 Y CA 0.295 58.312 58.100 -0.140 0.000 2.017 76 Y CB 0.442 38.832 38.460 -0.118 0.000 1.798 76 Y HN 0.551 nan 8.280 nan 0.000 0.652 77 R N -1.083 119.140 120.500 -0.462 0.000 4.126 77 R HA 0.273 4.585 4.340 -0.047 0.000 0.128 77 R C 0.317 176.523 176.300 -0.158 0.000 0.687 77 R CA 0.479 56.458 56.100 -0.201 0.000 1.049 77 R CB 0.009 30.332 30.300 0.039 0.000 1.559 77 R HN 0.727 nan 8.270 nan 0.000 0.455 78 N N 0.338 118.957 118.700 -0.135 0.000 2.275 78 N HA 0.176 4.888 4.740 -0.047 0.000 0.236 78 N C 0.671 176.112 175.510 -0.116 0.000 1.154 78 N CA 0.009 53.008 53.050 -0.084 0.000 0.866 78 N CB 1.074 39.540 38.487 -0.035 0.000 1.093 78 N HN 0.281 nan 8.380 nan 0.000 0.515 79 I N -0.880 119.561 120.570 -0.216 0.000 3.345 79 I HA 0.176 4.318 4.170 -0.047 0.000 0.258 79 I C 0.414 176.430 176.117 -0.168 0.000 1.134 79 I CA -0.088 61.060 61.300 -0.254 0.000 1.457 79 I CB 0.211 37.899 38.000 -0.520 0.000 1.425 79 I HN -0.040 nan 8.210 nan 0.000 0.461 80 E N 2.599 122.661 120.200 -0.231 0.000 2.408 80 E HA 0.187 4.508 4.350 -0.047 0.000 0.259 80 E C -0.815 175.722 176.600 -0.105 0.000 1.110 80 E CA -0.443 55.855 56.400 -0.171 0.000 0.929 80 E CB 0.662 30.199 29.700 -0.273 0.000 0.971 80 E HN 0.127 nan 8.360 nan 0.000 0.438 81 K N 1.739 122.125 120.400 -0.023 0.000 2.371 81 K HA 0.488 4.780 4.320 -0.047 0.000 0.251 81 K C -1.147 175.477 176.600 0.039 0.000 0.934 81 K CA -0.610 55.692 56.287 0.025 0.000 0.798 81 K CB 1.546 34.078 32.500 0.055 0.000 1.204 81 K HN 0.539 nan 8.250 nan 0.000 0.427 82 I N 2.053 122.659 120.570 0.060 0.000 2.530 82 I HA 0.475 4.617 4.170 -0.047 0.000 0.297 82 I C -0.426 175.723 176.117 0.053 0.000 1.011 82 I CA -0.760 60.575 61.300 0.058 0.000 1.107 82 I CB 2.078 40.125 38.000 0.077 0.000 1.285 82 I HN 0.556 nan 8.210 nan 0.000 0.436 83 S N 5.322 121.054 115.700 0.052 0.000 2.704 83 S HA 0.719 5.161 4.470 -0.047 0.000 0.296 83 S C -0.647 173.976 174.600 0.038 0.000 1.138 83 S CA -1.010 57.213 58.200 0.039 0.000 0.875 83 S CB 2.415 65.634 63.200 0.031 0.000 1.151 83 S HN 0.469 nan 8.310 nan 0.000 0.500 84 M N 1.419 121.031 119.600 0.019 0.000 2.508 84 M HA 0.477 4.929 4.480 -0.047 0.000 0.327 84 M C -1.245 175.052 176.300 -0.006 0.000 1.160 84 M CA -0.561 54.745 55.300 0.011 0.000 0.980 84 M CB 1.230 33.832 32.600 0.002 0.000 1.693 84 M HN 0.428 nan 8.290 nan 0.000 0.452 85 L N 1.697 122.916 121.223 -0.007 0.000 2.331 85 L HA 0.178 4.490 4.340 -0.047 0.000 0.278 85 L C 1.248 178.089 176.870 -0.048 0.000 1.106 85 L CA 0.050 54.875 54.840 -0.025 0.000 0.824 85 L CB 0.609 42.662 42.059 -0.011 0.000 1.142 85 L HN 0.843 nan 8.230 nan 0.000 0.443 86 E N 2.104 122.259 120.200 -0.074 0.000 2.122 86 E HA -0.000 4.322 4.350 -0.047 0.000 0.190 86 E C 0.288 176.835 176.600 -0.089 0.000 0.977 86 E CA 0.802 57.156 56.400 -0.076 0.000 0.820 86 E CB 0.606 30.253 29.700 -0.088 0.000 0.770 86 E HN 0.336 nan 8.360 nan 0.000 0.462 87 K N -0.025 120.307 120.400 -0.113 0.000 2.597 87 K HA 0.373 4.665 4.320 -0.047 0.000 0.282 87 K C -1.748 174.740 176.600 -0.187 0.000 0.975 87 K CA -0.615 55.552 56.287 -0.199 0.000 0.867 87 K CB 1.435 33.748 32.500 -0.311 0.000 1.465 87 K HN -0.010 nan 8.250 nan 0.000 0.417 88 I N 2.572 122.965 120.570 -0.296 0.000 2.433 88 I HA 0.381 4.523 4.170 -0.047 0.000 0.292 88 I C -1.135 174.759 176.117 -0.373 0.000 1.001 88 I CA -0.879 60.321 61.300 -0.167 0.000 1.119 88 I CB 1.344 39.309 38.000 -0.058 0.000 1.289 88 I HN 0.395 nan 8.210 nan 0.000 0.438 89 Y N 6.256 126.644 120.300 0.147 0.000 2.332 89 Y HA 0.497 5.018 4.550 -0.048 0.000 0.326 89 Y C -0.190 175.931 175.900 0.369 0.000 0.978 89 Y CA -0.902 57.322 58.100 0.206 0.000 1.205 89 Y CB 1.154 39.718 38.460 0.175 0.000 1.131 89 Y HN 0.211 nan 8.280 nan 0.000 0.462 90 I N 2.935 123.737 120.570 0.387 0.000 2.428 90 I HA 0.130 4.272 4.170 -0.047 0.000 0.296 90 I C 0.618 176.837 176.117 0.171 0.000 0.985 90 I CA -0.739 60.700 61.300 0.231 0.000 1.260 90 I CB 0.947 39.036 38.000 0.147 0.000 1.389 90 I HN 0.669 nan 8.210 nan 0.000 0.484 91 H N 8.032 126.906 119.070 -0.327 0.000 3.125 91 H HA 0.016 4.544 4.556 -0.048 0.000 0.310 91 H C -1.580 173.675 175.328 -0.122 0.000 0.980 91 H CA -0.717 54.937 56.048 -0.657 0.000 1.422 91 H CB 1.197 30.471 29.762 -0.815 0.000 1.432 91 H HN 0.304 nan 8.280 nan 0.000 0.577 92 P HA -0.132 nan 4.420 nan 0.000 0.217 92 P C 0.306 177.755 177.300 0.248 0.000 1.148 92 P CA 1.527 64.693 63.100 0.109 0.000 0.828 92 P CB 0.205 31.923 31.700 0.029 0.000 0.783 93 R N -1.714 119.082 120.500 0.492 0.000 2.791 93 R HA 0.166 4.478 4.340 -0.047 0.000 0.357 93 R C 0.052 176.408 176.300 0.093 0.000 1.173 93 R CA -0.685 55.547 56.100 0.220 0.000 1.060 93 R CB -0.533 29.860 30.300 0.154 0.000 1.406 93 R HN 0.128 nan 8.270 nan 0.000 0.580 94 Y N 2.036 122.346 120.300 0.017 0.000 2.620 94 Y HA 0.030 4.552 4.550 -0.046 0.000 0.330 94 Y C -0.159 175.718 175.900 -0.037 0.000 1.186 94 Y CA -0.809 57.270 58.100 -0.035 0.000 1.467 94 Y CB 0.326 38.840 38.460 0.091 0.000 1.262 94 Y HN -0.011 nan 8.280 nan 0.000 0.550 95 N N 8.266 126.802 118.700 -0.272 0.000 2.816 95 N HA 0.084 4.796 4.740 -0.047 0.000 0.236 95 N C -0.552 174.569 175.510 -0.649 0.000 1.076 95 N CA -0.725 52.010 53.050 -0.525 0.000 0.902 95 N CB -0.109 38.193 38.487 -0.308 0.000 1.149 95 N HN 0.759 nan 8.380 nan 0.000 0.506 96 W N 3.724 124.518 121.300 -0.845 0.000 2.423 96 W HA 0.207 4.839 4.660 -0.047 0.000 0.447 96 W C 0.847 177.161 176.519 -0.341 0.000 0.711 96 W CA -0.517 56.452 57.345 -0.628 0.000 2.283 96 W CB -0.710 28.409 29.460 -0.570 0.000 0.914 96 W HN 0.559 nan 8.180 nan 0.000 0.641 97 E N 3.023 122.998 120.200 -0.376 0.000 2.114 97 E HA -0.307 4.014 4.350 -0.047 0.000 0.199 97 E C 0.829 177.242 176.600 -0.311 0.000 1.008 97 E CA 2.290 58.518 56.400 -0.288 0.000 0.810 97 E CB -0.004 29.547 29.700 -0.247 0.000 0.739 97 E HN 0.412 nan 8.360 nan 0.000 0.456 98 N N -0.863 117.651 118.700 -0.311 0.000 2.142 98 N HA 0.057 4.769 4.740 -0.047 0.000 0.233 98 N C 0.157 175.463 175.510 -0.339 0.000 1.335 98 N CA 0.140 52.950 53.050 -0.400 0.000 0.837 98 N CB 0.100 38.407 38.487 -0.300 0.000 1.238 98 N HN 0.238 nan 8.380 nan 0.000 0.501 99 L N -0.360 120.756 121.223 -0.178 0.000 4.089 99 L HA -0.212 4.099 4.340 -0.047 0.000 0.408 99 L C -0.631 176.338 176.870 0.165 0.000 1.184 99 L CA 0.627 55.519 54.840 0.087 0.000 0.947 99 L CB -1.935 40.178 42.059 0.088 0.000 2.066 99 L HN 0.236 nan 8.230 nan 0.000 0.851 100 D N 1.421 121.847 120.400 0.042 0.000 2.424 100 D HA 0.265 4.876 4.640 -0.047 0.000 0.244 100 D C 1.078 177.408 176.300 0.050 0.000 1.134 100 D CA 0.471 54.496 54.000 0.042 0.000 0.881 100 D CB 0.455 41.236 40.800 -0.032 0.000 1.191 100 D HN 0.210 nan 8.370 nan 0.000 0.445 101 R N 1.615 122.112 120.500 -0.005 0.000 3.532 101 R HA -0.191 4.120 4.340 -0.047 0.000 0.284 101 R C -0.782 175.500 176.300 -0.030 0.000 1.140 101 R CA 0.471 56.482 56.100 -0.148 0.000 0.768 101 R CB -1.818 28.212 30.300 -0.450 0.000 1.252 101 R HN 0.466 nan 8.270 nan 0.000 0.454 102 D N 1.403 121.855 120.400 0.085 0.000 2.498 102 D HA 0.357 4.969 4.640 -0.047 0.000 0.229 102 D C -0.158 176.110 176.300 -0.055 0.000 1.188 102 D CA 0.357 54.381 54.000 0.040 0.000 1.028 102 D CB 0.098 41.044 40.800 0.243 0.000 1.087 102 D HN 0.362 nan 8.370 nan 0.000 0.510 103 I N 1.154 121.622 120.570 -0.170 0.000 2.842 103 I HA 0.662 4.804 4.170 -0.047 0.000 0.297 103 I C -1.918 174.143 176.117 -0.092 0.000 1.380 103 I CA -0.496 60.764 61.300 -0.067 0.000 1.018 103 I CB 1.702 39.694 38.000 -0.014 0.000 1.311 103 I HN 0.299 nan 8.210 nan 0.000 0.439 104 A N 6.290 129.197 122.820 0.145 0.000 2.608 104 A HA 0.825 5.117 4.320 -0.047 0.000 0.292 104 A C -2.302 175.541 177.584 0.432 0.000 1.066 104 A CA -0.514 51.721 52.037 0.329 0.000 0.676 104 A CB 1.594 20.688 19.000 0.156 0.000 1.277 104 A HN 0.592 nan 8.150 nan 0.000 0.413 105 L N 1.036 122.584 121.223 0.542 0.000 2.365 105 L HA 0.689 5.001 4.340 -0.047 0.000 0.273 105 L C -0.497 176.697 176.870 0.539 0.000 1.000 105 L CA -0.216 54.910 54.840 0.476 0.000 0.819 105 L CB 2.040 44.266 42.059 0.278 0.000 1.284 105 L HN 0.750 nan 8.230 nan 0.000 0.418 106 M N 3.887 123.783 119.600 0.493 0.000 2.134 106 M HA 0.373 4.825 4.480 -0.047 0.000 0.310 106 M C -0.694 175.741 176.300 0.225 0.000 0.966 106 M CA -0.607 54.884 55.300 0.318 0.000 0.922 106 M CB 1.903 34.621 32.600 0.198 0.000 1.537 106 M HN 0.406 nan 8.290 nan 0.000 0.424 107 K N 4.885 125.270 120.400 -0.024 0.000 2.234 107 K HA 0.612 4.904 4.320 -0.047 0.000 0.277 107 K C -1.186 175.241 176.600 -0.287 0.000 1.038 107 K CA -0.554 55.384 56.287 -0.582 0.000 0.888 107 K CB 0.967 32.828 32.500 -1.064 0.000 1.091 107 K HN 0.723 nan 8.250 nan 0.000 0.467 108 L N 3.845 124.903 121.223 -0.275 0.000 2.426 108 L HA 0.105 4.417 4.340 -0.047 0.000 0.271 108 L C 1.536 178.320 176.870 -0.142 0.000 1.169 108 L CA -0.502 54.258 54.840 -0.133 0.000 0.836 108 L CB 0.570 42.587 42.059 -0.070 0.000 1.112 108 L HN 0.827 nan 8.230 nan 0.000 0.465 109 K N 2.217 122.567 120.400 -0.083 0.000 2.103 109 K HA -0.102 4.190 4.320 -0.047 0.000 0.207 109 K C 0.582 177.144 176.600 -0.063 0.000 1.048 109 K CA 1.771 58.019 56.287 -0.066 0.000 0.930 109 K CB 0.124 32.600 32.500 -0.041 0.000 0.716 109 K HN 0.634 nan 8.250 nan 0.000 0.444 110 K N 0.653 121.020 120.400 -0.055 0.000 2.508 110 K HA 0.420 4.711 4.320 -0.047 0.000 0.260 110 K C -2.983 173.587 176.600 -0.050 0.000 0.949 110 K CA -1.901 54.356 56.287 -0.049 0.000 0.834 110 K CB 0.924 33.405 32.500 -0.031 0.000 1.365 110 K HN -0.144 nan 8.250 nan 0.000 0.437 111 P HA 0.330 nan 4.420 nan 0.000 0.272 111 P C -0.034 177.239 177.300 -0.044 0.000 1.223 111 P CA -0.481 62.585 63.100 -0.056 0.000 0.784 111 P CB 0.845 32.498 31.700 -0.079 0.000 0.923 112 V N -1.157 118.746 119.914 -0.018 0.000 2.837 112 V HA 0.862 4.954 4.120 -0.047 0.000 0.310 112 V C -0.114 175.907 176.094 -0.121 0.000 1.059 112 V CA -1.292 61.015 62.300 0.011 0.000 1.004 112 V CB 1.057 32.953 31.823 0.122 0.000 1.045 112 V HN 0.643 nan 8.190 nan 0.000 0.465 113 A N 2.484 125.261 122.820 -0.072 0.000 2.318 113 A HA 0.814 5.106 4.320 -0.047 0.000 0.324 113 A C -0.478 177.155 177.584 0.082 0.000 1.170 113 A CA -0.517 51.416 52.037 -0.172 0.000 0.810 113 A CB 0.370 19.314 19.000 -0.094 0.000 1.198 113 A HN 0.639 nan 8.150 nan 0.000 0.484 114 F N 1.616 121.595 119.950 0.049 0.000 2.539 114 F HA 0.445 4.942 4.527 -0.050 0.000 0.340 114 F C 1.439 177.281 175.800 0.071 0.000 1.185 114 F CA 0.541 58.585 58.000 0.072 0.000 1.333 114 F CB 0.473 39.529 39.000 0.094 0.000 1.152 114 F HN 0.849 nan 8.300 nan 0.000 0.602 115 S N -0.303 115.575 115.700 0.297 0.000 2.761 115 S HA 0.279 4.720 4.470 -0.047 0.000 0.290 115 S C 0.127 174.706 174.600 -0.034 0.000 1.222 115 S CA -0.556 57.716 58.200 0.119 0.000 0.954 115 S CB 0.741 64.032 63.200 0.152 0.000 1.281 115 S HN 0.309 nan 8.310 nan 0.000 0.527 116 D N 0.199 120.447 120.400 -0.254 0.000 2.178 116 D HA 0.088 4.700 4.640 -0.047 0.000 0.202 116 D C 1.059 176.937 176.300 -0.704 0.000 0.974 116 D CA 1.592 55.230 54.000 -0.602 0.000 0.841 116 D CB -0.321 39.913 40.800 -0.943 0.000 0.953 116 D HN 0.578 nan 8.370 nan 0.000 0.478 117 Y N -0.369 119.911 120.300 -0.033 0.000 2.462 117 Y HA 0.348 4.893 4.550 -0.009 0.000 0.261 117 Y C 0.671 176.541 175.900 -0.051 0.000 1.146 117 Y CA -0.078 57.984 58.100 -0.063 0.000 1.283 117 Y CB 0.585 39.018 38.460 -0.045 0.000 1.090 117 Y HN -0.193 nan 8.280 nan 0.000 0.526 118 I N 0.122 120.743 120.570 0.084 0.000 2.468 118 I HA 0.357 4.499 4.170 -0.047 0.000 0.285 118 I C -1.247 174.882 176.117 0.020 0.000 1.039 118 I CA -0.570 60.782 61.300 0.086 0.000 1.074 118 I CB 1.702 39.819 38.000 0.194 0.000 1.228 118 I HN 0.013 nan 8.210 nan 0.000 0.436 119 H N 6.949 125.876 119.070 -0.239 0.000 3.112 119 H HA 0.426 4.953 4.556 -0.049 0.000 0.347 119 H C -2.974 172.220 175.328 -0.224 0.000 1.188 119 H CA -1.035 54.741 56.048 -0.454 0.000 1.240 119 H CB 3.063 32.696 29.762 -0.214 0.000 1.920 119 H HN 0.195 nan 8.280 nan 0.000 0.535 120 P HA 0.141 nan 4.420 nan 0.000 0.277 120 P C -0.695 176.648 177.300 0.070 0.000 1.240 120 P CA -0.408 62.597 63.100 -0.158 0.000 0.798 120 P CB 1.476 33.015 31.700 -0.268 0.000 0.979 121 V N 2.266 122.182 119.914 0.004 0.000 2.863 121 V HA 0.269 4.361 4.120 -0.047 0.000 0.307 121 V C -0.197 175.753 176.094 -0.241 0.000 1.061 121 V CA -0.377 61.677 62.300 -0.409 0.000 1.024 121 V CB 1.174 32.460 31.823 -0.895 0.000 1.049 121 V HN 0.667 nan 8.190 nan 0.000 0.471 122 C N 5.021 124.119 119.300 -0.335 0.000 2.398 122 C HA 0.537 4.969 4.460 -0.047 0.000 0.364 122 C C 0.081 175.049 174.990 -0.037 0.000 1.219 122 C CA -0.847 58.017 59.018 -0.256 0.000 2.312 122 C CB 0.420 27.727 27.740 -0.721 0.000 2.428 122 C HN 0.731 nan 8.230 nan 0.000 0.564 123 L N 3.841 125.127 121.223 0.106 0.000 2.295 123 L HA 0.390 4.702 4.340 -0.047 0.000 0.285 123 L C -2.011 175.078 176.870 0.364 0.000 1.035 123 L CA -1.371 53.596 54.840 0.211 0.000 0.806 123 L CB 1.287 43.433 42.059 0.145 0.000 1.214 123 L HN 0.416 nan 8.230 nan 0.000 0.426 124 P HA 0.115 nan 4.420 nan 0.000 0.272 124 P C -1.463 175.966 177.300 0.216 0.000 1.223 124 P CA -0.453 62.752 63.100 0.175 0.000 0.784 124 P CB 0.471 32.229 31.700 0.098 0.000 0.923 125 D N -0.776 119.603 120.400 -0.036 0.000 2.229 125 D HA 0.226 4.838 4.640 -0.047 0.000 0.249 125 D C 1.210 177.239 176.300 -0.451 0.000 1.027 125 D CA -0.936 53.026 54.000 -0.064 0.000 0.923 125 D CB 1.040 41.814 40.800 -0.044 0.000 1.174 125 D HN 0.209 nan 8.370 nan 0.000 0.443 126 R N 0.116 120.313 120.500 -0.505 0.000 2.170 126 R HA -0.216 4.096 4.340 -0.047 0.000 0.242 126 R C 0.618 176.588 176.300 -0.550 0.000 1.145 126 R CA 1.524 57.070 56.100 -0.923 0.000 0.984 126 R CB 0.055 30.168 30.300 -0.313 0.000 0.869 126 R HN 0.555 nan 8.270 nan 0.000 0.455 127 E N -0.426 119.575 120.200 -0.332 0.000 2.140 127 E HA 0.032 4.353 4.350 -0.047 0.000 0.191 127 E C 0.413 176.839 176.600 -0.290 0.000 0.973 127 E CA 0.569 56.818 56.400 -0.252 0.000 0.829 127 E CB -0.299 29.303 29.700 -0.163 0.000 0.781 127 E HN 0.033 nan 8.360 nan 0.000 0.466 128 T N 1.793 116.136 114.554 -0.351 0.000 2.829 128 T HA 0.204 4.525 4.350 -0.047 0.000 0.293 128 T C 0.879 175.357 174.700 -0.369 0.000 0.970 128 T CA 0.541 62.393 62.100 -0.413 0.000 1.168 128 T CB 0.074 68.508 68.868 -0.724 0.000 0.911 128 T HN 0.235 nan 8.240 nan 0.000 0.535 129 L N 1.697 122.854 121.223 -0.110 0.000 2.423 129 L HA -0.108 4.204 4.340 -0.047 0.000 0.469 129 L C 0.527 177.321 176.870 -0.128 0.000 0.731 129 L CA -0.032 54.822 54.840 0.023 0.000 2.795 129 L CB -0.928 41.121 42.059 -0.016 0.000 0.945 129 L HN 0.429 nan 8.230 nan 0.000 0.656 130 L N 2.777 123.851 121.223 -0.247 0.000 2.376 130 L HA 0.251 4.562 4.340 -0.047 0.000 0.250 130 L C 0.400 177.023 176.870 -0.413 0.000 1.335 130 L CA 1.408 56.033 54.840 -0.357 0.000 1.214 130 L CB -0.259 41.590 42.059 -0.349 0.000 1.395 130 L HN 0.097 nan 8.230 nan 0.000 0.424 131 Q N 1.834 121.295 119.800 -0.565 0.000 2.356 131 Q HA 0.653 4.964 4.340 -0.047 0.000 0.270 131 Q C -0.177 175.542 176.000 -0.468 0.000 1.058 131 Q CA -0.921 54.497 55.803 -0.641 0.000 0.802 131 Q CB 2.014 30.058 28.738 -1.155 0.000 1.303 131 Q HN 0.547 nan 8.270 nan 0.000 0.444 132 A N 0.921 123.566 122.820 -0.291 0.000 2.565 132 A HA 0.372 4.663 4.320 -0.047 0.000 0.237 132 A C 1.227 178.763 177.584 -0.080 0.000 1.053 132 A CA 1.355 53.291 52.037 -0.169 0.000 0.755 132 A CB -0.549 18.368 19.000 -0.138 0.000 0.980 132 A HN 1.075 nan 8.150 nan 0.000 0.506 133 G N 0.662 109.464 108.800 0.003 0.000 2.358 133 G HA2 -0.235 3.696 3.960 -0.047 0.000 0.224 133 G HA3 -0.235 3.696 3.960 -0.047 0.000 0.224 133 G C 0.203 175.249 174.900 0.243 0.000 1.073 133 G CA 0.301 45.471 45.100 0.117 0.000 0.635 133 G HN 0.867 nan 8.290 nan 0.000 0.509 134 Y N 2.549 122.813 120.300 -0.060 0.000 2.597 134 Y HA 0.455 4.977 4.550 -0.047 0.000 0.336 134 Y C 1.394 177.274 175.900 -0.033 0.000 1.216 134 Y CA -0.302 57.766 58.100 -0.053 0.000 1.463 134 Y CB 0.401 38.815 38.460 -0.076 0.000 1.303 134 Y HN 0.219 nan 8.280 nan 0.000 0.576 135 K N 1.293 121.739 120.400 0.077 0.000 2.090 135 K HA 0.692 4.984 4.320 -0.047 0.000 0.249 135 K C 0.305 176.925 176.600 0.032 0.000 0.995 135 K CA -0.506 55.808 56.287 0.046 0.000 0.914 135 K CB 1.264 33.769 32.500 0.007 0.000 1.057 135 K HN 0.869 nan 8.250 nan 0.000 0.462 136 G N 0.405 109.166 108.800 -0.065 0.000 2.725 136 G HA2 0.586 4.518 3.960 -0.047 0.000 0.288 136 G HA3 0.586 4.518 3.960 -0.047 0.000 0.288 136 G C -1.657 172.930 174.900 -0.521 0.000 1.399 136 G CA -0.612 44.173 45.100 -0.526 0.000 0.859 136 G HN 0.444 nan 8.290 nan 0.000 0.479 137 R N -0.558 119.557 120.500 -0.642 0.000 2.575 137 R HA 0.662 4.974 4.340 -0.047 0.000 0.293 137 R C -1.476 174.646 176.300 -0.297 0.000 0.983 137 R CA -0.356 55.573 56.100 -0.285 0.000 0.887 137 R CB 2.136 32.386 30.300 -0.083 0.000 1.184 137 R HN 0.433 nan 8.270 nan 0.000 0.445 138 V N 3.049 122.906 119.914 -0.094 0.000 2.680 138 V HA 0.620 4.712 4.120 -0.047 0.000 0.309 138 V C -0.428 175.673 176.094 0.012 0.000 1.052 138 V CA -0.698 61.626 62.300 0.040 0.000 0.908 138 V CB 2.077 34.034 31.823 0.224 0.000 1.001 138 V HN 0.986 nan 8.190 nan 0.000 0.431 139 T N 0.285 114.843 114.554 0.007 0.000 2.893 139 T HA 0.958 5.279 4.350 -0.047 0.000 0.291 139 T C -0.159 174.476 174.700 -0.109 0.000 1.028 139 T CA -0.359 61.684 62.100 -0.094 0.000 0.995 139 T CB 2.065 70.831 68.868 -0.170 0.000 1.051 139 T HN 1.436 nan 8.240 nan 0.000 0.470 140 G N -0.038 108.627 108.800 -0.225 0.000 2.368 140 G HA2 0.438 4.370 3.960 -0.047 0.000 0.293 140 G HA3 0.438 4.370 3.960 -0.047 0.000 0.293 140 G C -1.419 173.365 174.900 -0.193 0.000 1.467 140 G CA -0.866 44.153 45.100 -0.136 0.000 0.804 140 G HN 0.678 nan 8.290 nan 0.000 0.535 141 W N 1.271 122.591 121.300 0.033 0.000 2.570 141 W HA 0.431 5.060 4.660 -0.051 0.000 0.410 141 W C 0.750 177.290 176.519 0.036 0.000 0.889 141 W CA -0.246 57.110 57.345 0.019 0.000 2.386 141 W CB 1.246 30.714 29.460 0.013 0.000 1.228 141 W HN 0.804 nan 8.180 nan 0.000 0.692 142 G N 0.994 109.926 108.800 0.221 0.000 2.537 142 G HA2 0.136 4.068 3.960 -0.047 0.000 0.297 142 G HA3 0.136 4.068 3.960 -0.047 0.000 0.297 142 G C 0.080 175.052 174.900 0.119 0.000 1.310 142 G CA -0.632 44.564 45.100 0.160 0.000 1.027 142 G HN -0.137 nan 8.290 nan 0.000 0.505 143 N N -0.037 118.723 118.700 0.101 0.000 2.359 143 N HA -0.029 4.683 4.740 -0.047 0.000 0.261 143 N C 1.210 176.764 175.510 0.072 0.000 1.267 143 N CA 0.065 53.163 53.050 0.080 0.000 0.864 143 N CB 1.204 39.733 38.487 0.071 0.000 1.063 143 N HN 0.323 nan 8.380 nan 0.000 0.474 144 L N 0.985 122.246 121.223 0.063 0.000 2.492 144 L HA 0.093 4.404 4.340 -0.047 0.000 0.223 144 L C 0.790 177.690 176.870 0.049 0.000 1.132 144 L CA 0.681 55.554 54.840 0.054 0.000 0.850 144 L CB 0.027 42.115 42.059 0.049 0.000 0.966 144 L HN 0.435 nan 8.230 nan 0.000 0.454 145 K N -0.709 119.720 120.400 0.048 0.000 2.542 145 K HA 0.091 4.382 4.320 -0.047 0.000 0.259 145 K C 0.482 177.108 176.600 0.044 0.000 0.932 145 K CA -0.416 55.897 56.287 0.043 0.000 0.820 145 K CB 2.068 34.590 32.500 0.036 0.000 1.345 145 K HN -0.163 nan 8.250 nan 0.000 0.432 146 E N 0.642 120.867 120.200 0.042 0.000 2.108 146 E HA -0.213 4.109 4.350 -0.047 0.000 0.203 146 E C -0.205 176.419 176.600 0.040 0.000 1.022 146 E CA 1.830 58.255 56.400 0.042 0.000 0.823 146 E CB 0.193 29.915 29.700 0.037 0.000 0.744 146 E HN 0.517 nan 8.360 nan 0.000 0.456 147 T N -3.368 111.206 114.554 0.034 0.000 3.291 147 T HA 0.429 4.751 4.350 -0.047 0.000 0.344 147 T C -1.098 173.619 174.700 0.028 0.000 1.293 147 T CA -0.171 61.947 62.100 0.031 0.000 1.108 147 T CB -0.210 68.675 68.868 0.027 0.000 1.231 147 T HN 0.329 nan 8.240 nan 0.000 0.474 151 Q N 1.490 121.324 119.800 0.056 0.000 2.342 151 Q HA 0.576 4.888 4.340 -0.047 0.000 0.267 151 Q C -2.668 173.377 176.000 0.075 0.000 1.038 151 Q CA -1.871 53.977 55.803 0.076 0.000 0.832 151 Q CB 2.928 31.710 28.738 0.074 0.000 1.323 151 Q HN 0.260 nan 8.270 nan 0.000 0.448 152 P HA 0.066 nan 4.420 nan 0.000 0.279 152 P C 0.024 177.378 177.300 0.089 0.000 1.276 152 P CA -0.432 62.718 63.100 0.084 0.000 0.801 152 P CB 0.992 32.742 31.700 0.084 0.000 1.127 153 S N -1.250 114.486 115.700 0.060 0.000 2.456 153 S HA 0.127 4.569 4.470 -0.047 0.000 0.224 153 S C 0.801 175.433 174.600 0.053 0.000 1.035 153 S CA 0.299 58.528 58.200 0.049 0.000 0.940 153 S CB -0.229 62.989 63.200 0.031 0.000 0.799 153 S HN 0.276 nan 8.310 nan 0.000 0.508 154 V N 1.056 120.982 119.914 0.020 0.000 3.126 154 V HA 0.537 4.629 4.120 -0.047 0.000 0.314 154 V C -0.736 175.289 176.094 -0.116 0.000 1.138 154 V CA -1.401 60.838 62.300 -0.102 0.000 1.034 154 V CB 1.918 33.634 31.823 -0.178 0.000 1.075 154 V HN 0.521 nan 8.190 nan 0.000 0.442 155 L N 3.650 124.677 121.223 -0.326 0.000 2.640 155 L HA 0.106 4.418 4.340 -0.047 0.000 0.280 155 L C 0.098 176.750 176.870 -0.362 0.000 1.229 155 L CA 1.073 55.507 54.840 -0.677 0.000 0.919 155 L CB 0.146 41.755 42.059 -0.750 0.000 1.168 155 L HN 0.618 nan 8.230 nan 0.000 0.496 156 Q N 3.657 123.249 119.800 -0.347 0.000 2.226 156 Q HA 0.595 4.906 4.340 -0.047 0.000 0.256 156 Q C -1.074 174.840 176.000 -0.143 0.000 0.962 156 Q CA -0.508 55.200 55.803 -0.158 0.000 0.887 156 Q CB 2.323 31.013 28.738 -0.081 0.000 1.282 156 Q HN 0.553 nan 8.270 nan 0.000 0.449 157 V N 1.320 121.189 119.914 -0.074 0.000 2.841 157 V HA 0.760 4.851 4.120 -0.047 0.000 0.310 157 V C -1.484 174.606 176.094 -0.007 0.000 1.090 157 V CA -0.630 61.637 62.300 -0.056 0.000 0.930 157 V CB 2.282 34.064 31.823 -0.069 0.000 1.014 157 V HN 0.530 nan 8.190 nan 0.000 0.425 158 V N 5.945 125.865 119.914 0.011 0.000 3.012 158 V HA 0.669 4.761 4.120 -0.047 0.000 0.307 158 V C -1.414 174.702 176.094 0.038 0.000 1.166 158 V CA -0.719 61.611 62.300 0.050 0.000 0.974 158 V CB 2.813 34.688 31.823 0.086 0.000 1.040 158 V HN 0.967 nan 8.190 nan 0.000 0.428 159 N N 5.525 124.259 118.700 0.057 0.000 2.425 159 N HA 0.708 5.419 4.740 -0.047 0.000 0.268 159 N C -1.114 174.412 175.510 0.026 0.000 0.991 159 N CA -0.118 52.951 53.050 0.032 0.000 0.931 159 N CB 1.693 40.218 38.487 0.064 0.000 1.130 159 N HN 0.601 nan 8.380 nan 0.000 0.493 160 L N 2.491 123.684 121.223 -0.051 0.000 2.393 160 L HA 0.619 4.931 4.340 -0.047 0.000 0.260 160 L C -2.474 174.306 176.870 -0.151 0.000 1.002 160 L CA -1.931 52.780 54.840 -0.216 0.000 0.818 160 L CB 3.131 45.159 42.059 -0.052 0.000 1.369 160 L HN 0.257 nan 8.230 nan 0.000 0.412 161 P HA 0.368 nan 4.420 nan 0.000 0.290 161 P C -0.768 176.490 177.300 -0.070 0.000 1.275 161 P CA -0.461 62.570 63.100 -0.115 0.000 0.841 161 P CB 1.118 32.737 31.700 -0.135 0.000 1.042 162 I N 1.638 122.187 120.570 -0.034 0.000 2.696 162 I HA 0.161 4.303 4.170 -0.047 0.000 0.284 162 I C 0.358 176.386 176.117 -0.148 0.000 1.129 162 I CA -0.394 60.833 61.300 -0.122 0.000 1.410 162 I CB 0.635 38.511 38.000 -0.207 0.000 1.399 162 I HN 0.010 nan 8.210 nan 0.000 0.579 163 V N 4.405 124.191 119.914 -0.213 0.000 2.667 163 V HA 0.217 4.308 4.120 -0.047 0.000 0.308 163 V C -0.234 175.719 176.094 -0.236 0.000 1.048 163 V CA -0.984 61.148 62.300 -0.279 0.000 0.928 163 V CB 1.743 33.241 31.823 -0.541 0.000 1.004 163 V HN 0.659 nan 8.190 nan 0.000 0.444 164 E N 2.855 122.941 120.200 -0.191 0.000 2.415 164 E HA 0.147 4.469 4.350 -0.047 0.000 0.262 164 E C 1.136 177.662 176.600 -0.124 0.000 1.038 164 E CA -0.151 56.168 56.400 -0.134 0.000 0.921 164 E CB 0.288 29.929 29.700 -0.098 0.000 0.950 164 E HN 0.411 nan 8.360 nan 0.000 0.438 165 R N 2.828 123.287 120.500 -0.069 0.000 2.113 165 R HA -0.171 4.141 4.340 -0.047 0.000 0.244 165 R C -0.887 175.412 176.300 -0.001 0.000 1.142 165 R CA 1.740 57.829 56.100 -0.019 0.000 0.953 165 R CB -1.751 28.561 30.300 0.020 0.000 0.860 165 R HN 0.512 nan 8.270 nan 0.000 0.438 166 P HA -0.071 nan 4.420 nan 0.000 0.215 166 P C 1.797 179.107 177.300 0.015 0.000 1.157 166 P CA 1.080 64.188 63.100 0.014 0.000 0.863 166 P CB -0.236 31.467 31.700 0.004 0.000 0.787 167 V N 0.157 120.054 119.914 -0.028 0.000 2.332 167 V HA -0.295 3.796 4.120 -0.047 0.000 0.248 167 V C 2.808 178.895 176.094 -0.011 0.000 1.055 167 V CA 2.097 64.381 62.300 -0.026 0.000 1.038 167 V CB -1.897 29.847 31.823 -0.131 0.000 0.651 167 V HN 0.159 nan 8.190 nan 0.000 0.450 168 c N 0.115 118.652 118.600 -0.105 0.000 2.393 168 c HA -0.223 4.319 4.570 -0.047 0.000 0.276 168 c C 2.797 177.050 174.090 0.271 0.000 1.215 168 c CA 1.448 57.771 56.329 -0.010 0.000 1.743 168 c CB -1.084 41.369 42.510 -0.095 0.000 2.044 168 c HN 0.551 nan 8.230 nan 0.000 0.464 169 K N 0.279 120.796 120.400 0.195 0.000 2.148 169 K HA -0.121 4.171 4.320 -0.047 0.000 0.204 169 K C 1.288 177.988 176.600 0.166 0.000 1.050 169 K CA 1.344 57.747 56.287 0.193 0.000 0.942 169 K CB -0.246 32.328 32.500 0.123 0.000 0.724 169 K HN 0.463 nan 8.250 nan 0.000 0.446 170 D N -0.030 120.459 120.400 0.149 0.000 2.347 170 D HA -0.054 4.558 4.640 -0.047 0.000 0.215 170 D C 1.644 178.045 176.300 0.169 0.000 0.976 170 D CA 0.778 54.858 54.000 0.133 0.000 0.884 170 D CB 0.166 41.031 40.800 0.107 0.000 0.915 170 D HN 0.159 nan 8.370 nan 0.000 0.526 171 S N -1.758 114.089 115.700 0.245 0.000 2.501 171 S HA 0.047 4.488 4.470 -0.047 0.000 0.220 171 S C 1.098 175.831 174.600 0.223 0.000 0.997 171 S CA 0.034 58.394 58.200 0.268 0.000 0.919 171 S CB 0.483 63.928 63.200 0.408 0.000 0.778 171 S HN 0.113 nan 8.310 nan 0.000 0.523 172 T N -0.048 114.635 114.554 0.215 0.000 2.812 172 T HA 0.495 4.816 4.350 -0.047 0.000 0.294 172 T C -0.084 174.678 174.700 0.104 0.000 1.159 172 T CA -0.844 61.355 62.100 0.166 0.000 1.008 172 T CB 1.567 70.572 68.868 0.227 0.000 1.289 172 T HN 0.089 nan 8.240 nan 0.000 0.514 173 R N 0.587 121.124 120.500 0.061 0.000 2.254 173 R HA 0.296 4.608 4.340 -0.047 0.000 0.195 173 R C 0.721 177.016 176.300 -0.010 0.000 0.957 173 R CA -0.102 56.011 56.100 0.020 0.000 1.024 173 R CB 0.078 30.379 30.300 0.001 0.000 0.952 173 R HN 0.447 nan 8.270 nan 0.000 0.484 174 I N 2.231 122.786 120.570 -0.026 0.000 2.813 174 I HA -0.059 4.083 4.170 -0.047 0.000 0.287 174 I C 0.829 176.918 176.117 -0.046 0.000 1.196 174 I CA 0.196 61.435 61.300 -0.100 0.000 1.421 174 I CB 0.208 38.076 38.000 -0.221 0.000 1.365 174 I HN 0.076 nan 8.210 nan 0.000 0.591 175 R N 6.179 126.635 120.500 -0.073 0.000 2.210 175 R HA 0.280 4.592 4.340 -0.047 0.000 0.338 175 R C -0.673 175.633 176.300 0.009 0.000 1.062 175 R CA -0.638 55.447 56.100 -0.026 0.000 0.902 175 R CB 0.322 30.593 30.300 -0.049 0.000 1.050 175 R HN 0.356 nan 8.270 nan 0.000 0.461 176 I N 4.787 125.397 120.570 0.066 0.000 2.471 176 I HA 0.056 4.197 4.170 -0.047 0.000 0.286 176 I C 1.154 177.337 176.117 0.110 0.000 1.079 176 I CA 0.204 61.586 61.300 0.136 0.000 1.398 176 I CB 0.603 38.740 38.000 0.227 0.000 1.403 176 I HN 0.741 nan 8.210 nan 0.000 0.530 177 T N 1.138 115.759 114.554 0.112 0.000 2.922 177 T HA 0.333 4.654 4.350 -0.047 0.000 0.281 177 T C 0.690 175.446 174.700 0.094 0.000 1.005 177 T CA -0.603 61.541 62.100 0.073 0.000 0.982 177 T CB 1.736 70.630 68.868 0.043 0.000 1.158 177 T HN 0.450 nan 8.240 nan 0.000 0.566 178 D N 0.302 120.733 120.400 0.051 0.000 2.348 178 D HA 0.013 4.624 4.640 -0.047 0.000 0.216 178 D C 0.881 177.190 176.300 0.014 0.000 0.970 178 D CA 0.640 54.656 54.000 0.025 0.000 0.889 178 D CB -0.066 40.723 40.800 -0.017 0.000 0.912 178 D HN 0.507 nan 8.370 nan 0.000 0.524 179 N N 0.014 118.746 118.700 0.053 0.000 2.279 179 N HA 0.118 4.830 4.740 -0.047 0.000 0.226 179 N C 0.099 175.733 175.510 0.207 0.000 1.126 179 N CA 0.134 53.236 53.050 0.086 0.000 0.846 179 N CB 0.792 39.299 38.487 0.034 0.000 1.050 179 N HN 0.231 nan 8.380 nan 0.000 0.502 180 M N 0.358 120.101 119.600 0.239 0.000 2.619 180 M HA 0.528 4.980 4.480 -0.047 0.000 0.297 180 M C -1.292 175.176 176.300 0.281 0.000 1.229 180 M CA -1.064 54.375 55.300 0.232 0.000 0.860 180 M CB 2.535 35.318 32.600 0.306 0.000 1.741 180 M HN -0.026 nan 8.290 nan 0.000 0.462 181 F N -0.023 119.992 119.950 0.108 0.000 2.654 181 F HA 0.843 5.342 4.527 -0.048 0.000 0.308 181 F C -1.087 174.560 175.800 -0.255 0.000 1.108 181 F CA -1.484 56.471 58.000 -0.075 0.000 0.957 181 F CB 0.643 39.561 39.000 -0.137 0.000 1.309 181 F HN 0.872 nan 8.300 nan 0.000 0.446 182 c N 1.891 120.278 118.600 -0.354 0.000 2.630 182 c HA 1.057 5.599 4.570 -0.047 0.000 0.346 182 c C -0.457 173.458 174.090 -0.292 0.000 1.245 182 c CA -0.105 55.790 56.329 -0.722 0.000 1.804 182 c CB 0.936 42.593 42.510 -1.422 0.000 2.279 182 c HN 1.826 nan 8.230 nan 0.000 0.498 183 A N 0.472 123.194 122.820 -0.163 0.000 2.540 183 A HA 0.676 4.968 4.320 -0.047 0.000 0.297 183 A C -1.525 176.119 177.584 0.100 0.000 1.056 183 A CA -0.414 51.589 52.037 -0.057 0.000 0.700 183 A CB 0.396 19.350 19.000 -0.078 0.000 1.280 183 A HN 0.877 nan 8.150 nan 0.000 0.398 184 Y N 1.134 121.556 120.300 0.203 0.000 2.299 184 Y HA 0.297 4.819 4.550 -0.048 0.000 0.335 184 Y C 1.634 177.677 175.900 0.239 0.000 1.287 184 Y CA 0.091 58.295 58.100 0.174 0.000 1.424 184 Y CB 0.907 39.431 38.460 0.108 0.000 1.326 184 Y HN 0.742 nan 8.280 nan 0.000 0.567 185 K N 0.598 121.226 120.400 0.381 0.000 2.400 185 K HA 0.006 4.298 4.320 -0.047 0.000 0.194 185 K C -0.022 176.679 176.600 0.169 0.000 1.033 185 K CA 0.075 56.527 56.287 0.275 0.000 1.021 185 K CB 0.137 32.772 32.500 0.225 0.000 0.808 185 K HN 0.468 nan 8.250 nan 0.000 0.505 186 K N 1.325 121.533 120.400 -0.319 0.000 5.218 186 K HA -0.242 4.050 4.320 -0.047 0.000 0.568 186 K C 0.061 176.404 176.600 -0.429 0.000 2.569 186 K CA 1.378 57.348 56.287 -0.529 0.000 2.017 186 K CB -0.035 31.833 32.500 -1.053 0.000 2.153 186 K HN 0.496 nan 8.250 nan 0.000 0.446 187 R N -0.690 119.741 120.500 -0.115 0.000 3.014 187 R HA 0.781 5.092 4.340 -0.047 0.000 0.262 187 R C -0.042 176.429 176.300 0.286 0.000 1.066 187 R CA -0.806 55.423 56.100 0.214 0.000 0.939 187 R CB 0.813 31.174 30.300 0.103 0.000 1.372 187 R HN 1.040 nan 8.270 nan 0.000 0.431 188 G N 0.044 108.975 108.800 0.218 0.000 2.335 188 G HA2 0.313 4.245 3.960 -0.047 0.000 0.592 188 G HA3 0.313 4.245 3.960 -0.047 0.000 0.592 188 G C -2.073 172.920 174.900 0.155 0.000 1.442 188 G CA -0.106 45.095 45.100 0.169 0.000 0.976 188 G HN 0.785 nan 8.290 nan 0.000 0.652 189 D N -1.017 119.460 120.400 0.128 0.000 2.710 189 D HA 0.734 5.346 4.640 -0.047 0.000 0.276 189 D C 0.235 176.607 176.300 0.120 0.000 1.267 189 D CA 0.669 54.746 54.000 0.128 0.000 0.772 189 D CB 1.416 42.276 40.800 0.100 0.000 1.299 189 D HN 1.322 nan 8.370 nan 0.000 0.421 190 A N 0.153 123.052 122.820 0.131 0.000 2.287 190 A HA 0.705 4.996 4.320 -0.047 0.000 0.273 190 A C 0.022 177.659 177.584 0.089 0.000 1.091 190 A CA -0.150 51.956 52.037 0.116 0.000 0.817 190 A CB 0.627 19.692 19.000 0.108 0.000 1.069 190 A HN 0.676 nan 8.150 nan 0.000 0.492 191 c N -0.683 117.971 118.600 0.090 0.000 3.316 191 c HA 0.505 5.046 4.570 -0.047 0.000 0.360 191 c C -0.116 174.034 174.090 0.100 0.000 1.560 191 c CA -0.545 55.836 56.329 0.087 0.000 1.229 191 c CB 0.820 43.379 42.510 0.080 0.000 1.823 191 c HN 0.992 nan 8.230 nan 0.000 0.440 192 E N 0.016 120.273 120.200 0.095 0.000 2.452 192 E HA 0.344 4.666 4.350 -0.047 0.000 0.261 192 E C 1.059 177.727 176.600 0.114 0.000 0.987 192 E CA 1.639 58.101 56.400 0.103 0.000 0.926 192 E CB 0.341 30.091 29.700 0.085 0.000 0.934 192 E HN 1.291 nan 8.360 nan 0.000 0.452 193 G N 4.359 113.237 108.800 0.129 0.000 2.268 193 G HA2 -0.254 3.678 3.960 -0.047 0.000 0.240 193 G HA3 -0.254 3.678 3.960 -0.047 0.000 0.240 193 G C 0.674 175.676 174.900 0.171 0.000 1.010 193 G CA 0.310 45.496 45.100 0.144 0.000 0.618 193 G HN 0.652 nan 8.290 nan 0.000 0.516 194 D N 0.774 121.267 120.400 0.155 0.000 2.323 194 D HA 0.168 4.780 4.640 -0.047 0.000 0.209 194 D C 1.503 177.890 176.300 0.145 0.000 0.973 194 D CA 0.923 55.013 54.000 0.151 0.000 0.874 194 D CB 0.110 40.985 40.800 0.125 0.000 0.930 194 D HN 0.384 nan 8.370 nan 0.000 0.521 195 S N -0.904 114.882 115.700 0.143 0.000 2.558 195 S HA 0.233 4.675 4.470 -0.047 0.000 0.291 195 S C 1.499 176.144 174.600 0.075 0.000 1.306 195 S CA 1.042 59.316 58.200 0.124 0.000 1.056 195 S CB 0.447 63.758 63.200 0.184 0.000 0.836 195 S HN 0.494 nan 8.310 nan 0.000 0.504 196 G N 2.862 111.687 108.800 0.042 0.000 2.234 196 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.260 196 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.260 196 G C 0.548 175.527 174.900 0.131 0.000 0.987 196 G CA 0.257 45.388 45.100 0.051 0.000 0.625 196 G HN 1.232 nan 8.290 nan 0.000 0.532 197 G N 0.530 109.423 108.800 0.155 0.000 2.667 197 G HA2 0.543 4.475 3.960 -0.047 0.000 0.250 197 G HA3 0.543 4.475 3.960 -0.047 0.000 0.250 197 G C -2.289 172.748 174.900 0.229 0.000 1.212 197 G CA -0.146 45.066 45.100 0.187 0.000 0.874 197 G HN 0.357 nan 8.290 nan 0.000 0.561 198 P HA 0.336 nan 4.420 nan 0.000 0.299 198 P C -1.337 176.133 177.300 0.284 0.000 1.323 198 P CA -0.756 62.497 63.100 0.256 0.000 0.896 198 P CB 1.588 33.407 31.700 0.199 0.000 1.081 199 F N 4.651 124.698 119.950 0.163 0.000 2.361 199 F HA 0.450 4.949 4.527 -0.046 0.000 0.364 199 F C -0.632 175.215 175.800 0.079 0.000 1.117 199 F CA -0.760 57.286 58.000 0.078 0.000 1.071 199 F CB 0.552 39.505 39.000 -0.078 0.000 1.188 199 F HN 0.151 nan 8.300 nan 0.000 0.464 200 V N 4.300 123.997 119.914 -0.361 0.000 2.994 200 V HA 0.700 4.792 4.120 -0.047 0.000 0.318 200 V C -0.590 175.478 176.094 -0.044 0.000 1.085 200 V CA -0.992 61.264 62.300 -0.074 0.000 0.998 200 V CB 2.041 33.881 31.823 0.030 0.000 1.063 200 V HN 0.867 nan 8.190 nan 0.000 0.447 201 M N 2.009 121.699 119.600 0.150 0.000 2.501 201 M HA 0.515 4.967 4.480 -0.047 0.000 0.293 201 M C -0.922 175.306 176.300 -0.120 0.000 1.192 201 M CA -0.591 54.731 55.300 0.037 0.000 0.886 201 M CB 2.790 35.403 32.600 0.023 0.000 1.710 201 M HN 0.854 nan 8.290 nan 0.000 0.457 202 K N 1.236 121.314 120.400 -0.537 0.000 2.234 202 K HA 0.374 4.666 4.320 -0.047 0.000 0.277 202 K C 0.172 176.531 176.600 -0.403 0.000 1.038 202 K CA -0.213 55.527 56.287 -0.911 0.000 0.888 202 K CB 1.527 33.162 32.500 -1.442 0.000 1.091 202 K HN 0.731 nan 8.250 nan 0.000 0.467 203 S N 3.898 119.487 115.700 -0.185 0.000 2.163 203 S HA -0.148 4.293 4.470 -0.047 0.000 0.151 203 S C 0.997 175.521 174.600 -0.127 0.000 1.382 203 S CA 1.236 59.389 58.200 -0.079 0.000 2.383 203 S CB -0.563 62.682 63.200 0.074 0.000 0.325 203 S HN 1.061 nan 8.310 nan 0.000 0.349 204 N N 0.925 119.624 118.700 -0.001 0.000 2.463 204 N HA -0.458 4.254 4.740 -0.047 0.000 0.234 204 N C 0.406 175.909 175.510 -0.011 0.000 1.284 204 N CA 1.814 54.873 53.050 0.014 0.000 0.879 204 N CB -1.831 36.690 38.487 0.056 0.000 1.250 204 N HN 0.953 nan 8.380 nan 0.000 0.602 205 N N -1.055 117.614 118.700 -0.051 0.000 2.829 205 N HA -0.196 4.516 4.740 -0.047 0.000 0.250 205 N C -0.891 174.544 175.510 -0.126 0.000 1.090 205 N CA 1.148 54.134 53.050 -0.106 0.000 0.781 205 N CB -0.701 37.746 38.487 -0.067 0.000 1.124 205 N HN 0.551 nan 8.380 nan 0.000 0.559 206 R N -0.492 119.941 120.500 -0.111 0.000 2.598 206 R HA 0.431 4.743 4.340 -0.047 0.000 0.279 206 R C -0.794 175.365 176.300 -0.235 0.000 0.984 206 R CA -0.474 55.541 56.100 -0.142 0.000 0.999 206 R CB 0.638 30.805 30.300 -0.221 0.000 1.114 206 R HN 0.144 nan 8.270 nan 0.000 0.493 207 W N 1.611 122.748 121.300 -0.272 0.000 2.390 207 W HA 0.303 4.938 4.660 -0.041 0.000 0.312 207 W C -0.595 175.614 176.519 -0.517 0.000 1.123 207 W CA -0.099 57.067 57.345 -0.298 0.000 1.202 207 W CB 0.748 30.006 29.460 -0.336 0.000 1.251 207 W HN 0.390 nan 8.180 nan 0.000 0.511 208 Y N 1.509 121.807 120.300 -0.003 0.000 2.393 208 Y HA 0.220 4.742 4.550 -0.046 0.000 0.341 208 Y C 0.163 176.027 175.900 -0.060 0.000 0.988 208 Y CA -1.196 56.869 58.100 -0.057 0.000 1.078 208 Y CB 1.860 40.298 38.460 -0.036 0.000 1.203 208 Y HN 0.296 nan 8.280 nan 0.000 0.453 209 Q N 3.552 123.407 119.800 0.091 0.000 2.361 209 Q HA 0.191 4.503 4.340 -0.047 0.000 0.250 209 Q C 0.145 176.267 176.000 0.203 0.000 1.023 209 Q CA -0.298 55.554 55.803 0.083 0.000 0.915 209 Q CB 0.597 29.367 28.738 0.053 0.000 1.238 209 Q HN 0.753 nan 8.270 nan 0.000 0.451 210 M N 1.809 121.570 119.600 0.268 0.000 2.466 210 M HA 0.273 4.724 4.480 -0.047 0.000 0.265 210 M C 0.751 177.242 176.300 0.319 0.000 1.122 210 M CA 0.613 56.060 55.300 0.245 0.000 1.157 210 M CB 0.081 32.824 32.600 0.238 0.000 1.352 210 M HN 0.591 nan 8.290 nan 0.000 0.464 211 G N 0.075 109.145 108.800 0.450 0.000 2.695 211 G HA2 0.697 4.628 3.960 -0.047 0.000 0.290 211 G HA3 0.697 4.628 3.960 -0.047 0.000 0.290 211 G C -1.576 173.552 174.900 0.380 0.000 1.410 211 G CA -0.599 44.731 45.100 0.383 0.000 0.844 211 G HN 0.117 nan 8.290 nan 0.000 0.478 212 I N 0.835 121.593 120.570 0.312 0.000 2.418 212 I HA 0.259 4.401 4.170 -0.047 0.000 0.287 212 I C 0.103 176.357 176.117 0.228 0.000 1.008 212 I CA -0.979 60.480 61.300 0.265 0.000 1.104 212 I CB 2.228 40.332 38.000 0.174 0.000 1.264 212 I HN 0.188 nan 8.210 nan 0.000 0.438 213 V N 5.150 125.190 119.914 0.211 0.000 2.539 213 V HA -0.054 4.037 4.120 -0.047 0.000 0.300 213 V C 0.893 176.969 176.094 -0.031 0.000 1.019 213 V CA 0.691 62.924 62.300 -0.112 0.000 1.160 213 V CB 0.688 32.523 31.823 0.019 0.000 0.901 213 V HN 0.977 nan 8.190 nan 0.000 0.481 214 S N 4.973 120.606 115.700 -0.113 0.000 2.942 214 S HA 0.329 4.771 4.470 -0.047 0.000 0.220 214 S C 0.027 174.854 174.600 0.379 0.000 0.945 214 S CA 0.069 58.403 58.200 0.223 0.000 0.851 214 S CB 0.519 63.856 63.200 0.230 0.000 0.820 214 S HN 0.906 nan 8.310 nan 0.000 0.624 215 W N -0.150 121.141 121.300 -0.014 0.000 3.005 215 W HA 0.649 5.280 4.660 -0.048 0.000 0.343 215 W C -0.474 176.064 176.519 0.032 0.000 1.243 215 W CA -0.583 56.751 57.345 -0.018 0.000 1.186 215 W CB 0.361 29.775 29.460 -0.077 0.000 1.453 215 W HN 0.475 nan 8.180 nan 0.000 0.575 216 G N 0.223 109.268 108.800 0.408 0.000 2.682 216 G HA2 0.598 4.530 3.960 -0.047 0.000 0.303 216 G HA3 0.598 4.530 3.960 -0.047 0.000 0.303 216 G C -1.925 173.188 174.900 0.355 0.000 1.341 216 G CA -0.759 44.492 45.100 0.251 0.000 0.784 216 G HN 0.535 nan 8.290 nan 0.000 0.497 220 c N 1.019 119.650 118.600 0.051 0.000 3.206 220 c HA 0.727 5.269 4.570 -0.047 0.000 0.206 220 c C 0.066 174.182 174.090 0.044 0.000 1.836 220 c CA -0.713 55.648 56.329 0.054 0.000 1.382 220 c CB -1.669 40.877 42.510 0.059 0.000 2.405 220 c HN 0.761 nan 8.230 nan 0.000 0.516 221 R N -1.130 119.364 120.500 -0.011 0.000 3.197 221 R HA 0.278 4.590 4.340 -0.047 0.000 0.261 221 R C -2.295 173.968 176.300 -0.062 0.000 1.015 221 R CA -0.766 55.320 56.100 -0.023 0.000 0.949 221 R CB 0.277 30.572 30.300 -0.008 0.000 1.256 221 R HN -0.009 nan 8.270 nan 0.000 0.514 222 D N 0.886 121.259 120.400 -0.046 0.000 2.443 222 D HA 0.288 4.900 4.640 -0.047 0.000 0.239 222 D C 1.416 177.651 176.300 -0.108 0.000 1.136 222 D CA 1.880 55.842 54.000 -0.063 0.000 0.879 222 D CB 0.832 41.619 40.800 -0.021 0.000 1.195 222 D HN 0.813 nan 8.370 nan 0.000 0.443 223 G N 0.833 109.523 108.800 -0.182 0.000 2.168 223 G HA2 -0.262 3.670 3.960 -0.047 0.000 0.263 223 G HA3 -0.262 3.670 3.960 -0.047 0.000 0.263 223 G C 0.321 174.978 174.900 -0.406 0.000 0.977 223 G CA 0.379 45.356 45.100 -0.206 0.000 0.659 223 G HN 0.391 nan 8.290 nan 0.000 0.533 224 K N -0.777 119.308 120.400 -0.524 0.000 2.295 224 K HA 0.802 5.094 4.320 -0.047 0.000 0.239 224 K C -0.575 175.557 176.600 -0.779 0.000 0.991 224 K CA -0.745 55.280 56.287 -0.436 0.000 0.845 224 K CB 1.430 33.861 32.500 -0.115 0.000 1.197 224 K HN 0.194 nan 8.250 nan 0.000 0.441 225 Y N -1.542 118.786 120.300 0.046 0.000 2.634 225 Y HA 0.554 5.076 4.550 -0.048 0.000 0.340 225 Y C 0.840 176.658 175.900 -0.137 0.000 1.058 225 Y CA -1.174 56.872 58.100 -0.089 0.000 1.081 225 Y CB 1.621 39.932 38.460 -0.248 0.000 1.295 225 Y HN 0.652 nan 8.280 nan 0.000 0.487 226 G N 0.297 109.097 108.800 -0.001 0.000 2.425 226 G HA2 0.555 4.487 3.960 -0.047 0.000 0.302 226 G HA3 0.555 4.487 3.960 -0.047 0.000 0.302 226 G C -1.753 172.876 174.900 -0.450 0.000 1.159 226 G CA -0.311 44.704 45.100 -0.141 0.000 0.865 226 G HN 0.297 nan 8.290 nan 0.000 0.515 227 F N -0.122 119.336 119.950 -0.819 0.000 2.495 227 F HA 0.558 5.056 4.527 -0.048 0.000 0.327 227 F C -0.597 174.632 175.800 -0.951 0.000 1.103 227 F CA -0.495 56.947 58.000 -0.930 0.000 0.949 227 F CB 2.237 40.297 39.000 -1.568 0.000 1.142 227 F HN 0.301 nan 8.300 nan 0.000 0.457 228 Y N 0.253 120.237 120.300 -0.527 0.000 2.462 228 Y HA 0.428 4.949 4.550 -0.048 0.000 0.346 228 Y C 0.213 175.874 175.900 -0.399 0.000 0.976 228 Y CA -1.204 56.564 58.100 -0.553 0.000 1.044 228 Y CB 1.933 39.696 38.460 -1.161 0.000 1.230 228 Y HN 0.436 nan 8.280 nan 0.000 0.455 229 T N 2.592 117.146 114.554 0.001 0.000 2.901 229 T HA -0.014 4.308 4.350 -0.047 0.000 0.301 229 T C -0.290 174.515 174.700 0.176 0.000 1.012 229 T CA -0.202 61.962 62.100 0.106 0.000 1.135 229 T CB 0.020 68.967 68.868 0.131 0.000 0.936 229 T HN 0.472 nan 8.240 nan 0.000 0.539 230 H N 3.758 122.920 119.070 0.153 0.000 3.004 230 H HA 0.194 4.722 4.556 -0.047 0.000 0.267 230 H C 0.892 176.354 175.328 0.224 0.000 1.165 230 H CA -0.382 55.839 56.048 0.288 0.000 1.450 230 H CB 0.237 30.155 29.762 0.260 0.000 1.488 230 H HN 0.375 nan 8.280 nan 0.000 0.478 231 V N 6.047 126.178 119.914 0.363 0.000 2.295 231 V HA -0.269 3.823 4.120 -0.047 0.000 0.246 231 V C 2.210 178.505 176.094 0.335 0.000 1.049 231 V CA 1.729 64.209 62.300 0.301 0.000 1.024 231 V CB -0.885 31.091 31.823 0.255 0.000 0.648 231 V HN 0.604 nan 8.190 nan 0.000 0.447 232 F N 1.438 121.608 119.950 0.368 0.000 2.216 232 F HA -0.151 4.348 4.527 -0.048 0.000 0.300 232 F C 2.552 178.501 175.800 0.249 0.000 1.085 232 F CA 1.543 59.718 58.000 0.292 0.000 1.326 232 F CB -0.261 38.882 39.000 0.239 0.000 1.027 232 F HN -0.006 nan 8.300 nan 0.000 0.497 233 R N 0.086 120.602 120.500 0.028 0.000 2.152 233 R HA -0.082 4.229 4.340 -0.047 0.000 0.232 233 R C 1.921 178.135 176.300 -0.143 0.000 1.117 233 R CA 1.314 57.287 56.100 -0.212 0.000 0.981 233 R CB -0.542 29.605 30.300 -0.255 0.000 0.870 233 R HN 0.380 nan 8.270 nan 0.000 0.451 234 L N 0.446 121.664 121.223 -0.008 0.000 2.592 234 L HA 0.058 4.370 4.340 -0.047 0.000 0.227 234 L C 2.247 179.198 176.870 0.134 0.000 1.127 234 L CA 0.074 54.980 54.840 0.110 0.000 0.884 234 L CB -0.163 41.996 42.059 0.167 0.000 1.065 234 L HN 0.018 nan 8.230 nan 0.000 0.457 235 K N 1.214 121.583 120.400 -0.051 0.000 2.074 235 K HA -0.237 4.055 4.320 -0.047 0.000 0.209 235 K C 1.925 178.494 176.600 -0.051 0.000 1.048 235 K CA 1.617 57.856 56.287 -0.079 0.000 0.926 235 K CB 0.085 32.433 32.500 -0.254 0.000 0.713 235 K HN 0.237 nan 8.250 nan 0.000 0.444 236 K N -0.641 119.727 120.400 -0.054 0.000 2.002 236 K HA -0.198 4.094 4.320 -0.047 0.000 0.209 236 K C 1.776 178.395 176.600 0.032 0.000 1.048 236 K CA 1.789 58.065 56.287 -0.018 0.000 0.930 236 K CB -0.401 32.098 32.500 -0.002 0.000 0.714 236 K HN 0.223 nan 8.250 nan 0.000 0.438 237 W N 1.454 122.725 121.300 -0.048 0.000 2.321 237 W HA -0.212 4.419 4.660 -0.048 0.000 0.306 237 W C 1.453 177.926 176.519 -0.077 0.000 1.217 237 W CA 1.606 58.924 57.345 -0.045 0.000 1.257 237 W CB -0.310 29.168 29.460 0.031 0.000 1.145 237 W HN 0.014 nan 8.180 nan 0.000 0.509 238 I N 0.187 120.716 120.570 -0.068 0.000 2.142 238 I HA -0.369 3.772 4.170 -0.047 0.000 0.240 238 I C 2.589 178.431 176.117 -0.458 0.000 1.078 238 I CA 1.921 62.991 61.300 -0.383 0.000 1.343 238 I CB -0.843 37.091 38.000 -0.110 0.000 1.046 238 I HN -0.015 nan 8.210 nan 0.000 0.405 239 Q N 0.700 120.334 119.800 -0.277 0.000 2.062 239 Q HA -0.317 3.994 4.340 -0.047 0.000 0.209 239 Q C 2.122 177.926 176.000 -0.327 0.000 0.996 239 Q CA 2.376 58.025 55.803 -0.257 0.000 0.859 239 Q CB -0.177 28.468 28.738 -0.153 0.000 0.920 239 Q HN 0.247 nan 8.270 nan 0.000 0.415 240 K N -0.224 119.981 120.400 -0.324 0.000 2.020 240 K HA -0.183 4.109 4.320 -0.047 0.000 0.212 240 K C 1.818 178.120 176.600 -0.496 0.000 1.050 240 K CA 1.766 57.846 56.287 -0.345 0.000 0.929 240 K CB -0.522 31.819 32.500 -0.265 0.000 0.714 240 K HN 0.261 nan 8.250 nan 0.000 0.443 241 V N -0.921 118.606 119.914 -0.644 0.000 2.809 241 V HA -0.045 4.046 4.120 -0.047 0.000 0.256 241 V C 1.872 177.646 176.094 -0.534 0.000 1.080 241 V CA 1.479 63.469 62.300 -0.516 0.000 1.102 241 V CB -0.390 31.047 31.823 -0.643 0.000 0.705 241 V HN 0.348 nan 8.190 nan 0.000 0.475 242 I N 1.953 122.150 120.570 -0.623 0.000 2.333 242 I HA -0.057 4.084 4.170 -0.047 0.000 0.246 242 I C 1.458 177.422 176.117 -0.256 0.000 1.106 242 I CA 1.680 62.667 61.300 -0.522 0.000 1.411 242 I CB -0.217 37.403 38.000 -0.634 0.000 1.082 242 I HN 0.508 nan 8.210 nan 0.000 0.420 243 D N -0.624 119.605 120.400 -0.285 0.000 2.561 243 D HA -0.003 4.608 4.640 -0.047 0.000 0.232 243 D C 1.163 177.288 176.300 -0.291 0.000 1.198 243 D CA -0.058 53.825 54.000 -0.195 0.000 0.826 243 D CB 0.316 41.029 40.800 -0.144 0.000 0.992 243 D HN 0.315 nan 8.370 nan 0.000 0.490 244 Q N -0.706 118.803 119.800 -0.485 0.000 2.652 244 Q HA 0.155 4.467 4.340 -0.047 0.000 0.211 244 Q C 0.366 175.932 176.000 -0.724 0.000 0.858 244 Q CA 0.242 55.535 55.803 -0.849 0.000 0.895 244 Q CB 0.315 28.079 28.738 -1.624 0.000 1.194 244 Q HN 0.371 nan 8.270 nan 0.000 0.645 245 F N -0.359 119.585 119.950 -0.010 0.000 2.678 245 F HA 0.419 4.918 4.527 -0.047 0.000 0.305 245 F C 0.968 176.890 175.800 0.203 0.000 1.090 245 F CA -0.210 57.861 58.000 0.118 0.000 1.272 245 F CB -0.011 39.109 39.000 0.199 0.000 1.060 245 F HN -0.016 nan 8.300 nan 0.000 0.576 246 G N 0.000 108.997 108.800 0.328 0.000 5.446 246 G HA2 0.000 3.932 3.960 -0.047 0.000 0.244 246 G HA3 0.000 3.932 3.960 -0.047 0.000 0.244 246 G CA 0.000 45.343 45.100 0.404 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925