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 1thp_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKP GFYTHVFRLK KWIQKVIDQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.327 61.300 0.045 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 5.743 125.689 119.914 0.053 0.000 2.370 17 V HA 0.420 4.540 4.120 0.000 0.000 0.279 17 V C 0.822 176.945 176.094 0.048 0.000 1.029 17 V CA -0.243 62.087 62.300 0.049 0.000 0.870 17 V CB 1.157 33.014 31.823 0.056 0.000 0.984 17 V HN 0.872 nan 8.190 nan 0.000 0.451 18 E N 1.908 122.127 120.200 0.032 0.000 2.553 18 E HA -0.167 4.183 4.350 0.000 0.000 0.264 18 E C 0.546 177.157 176.600 0.019 0.000 1.068 18 E CA 0.860 57.273 56.400 0.023 0.000 0.774 18 E CB -0.982 28.736 29.700 0.029 0.000 1.349 18 E HN 0.974 nan 8.360 nan 0.000 0.404 19 G N 0.146 108.951 108.800 0.009 0.000 2.671 19 G HA2 0.684 4.644 3.960 0.000 0.000 0.275 19 G HA3 0.684 4.644 3.960 0.000 0.000 0.275 19 G C -0.116 174.768 174.900 -0.026 0.000 1.368 19 G CA 0.323 45.420 45.100 -0.005 0.000 1.044 19 G HN 0.280 nan 8.290 nan 0.000 0.543 20 S N -1.014 114.660 115.700 -0.044 0.000 2.599 20 S HA 0.501 4.971 4.470 0.000 0.000 0.287 20 S C -1.330 173.218 174.600 -0.087 0.000 1.105 20 S CA -0.799 57.368 58.200 -0.055 0.000 0.899 20 S CB 2.122 65.293 63.200 -0.047 0.000 1.100 20 S HN 0.348 nan 8.310 nan 0.000 0.482 21 D N 1.869 122.217 120.400 -0.088 0.000 2.455 21 D HA 0.452 5.093 4.640 0.000 0.000 0.241 21 D C 0.476 176.694 176.300 -0.136 0.000 1.138 21 D CA 0.505 54.434 54.000 -0.119 0.000 0.877 21 D CB 0.839 41.585 40.800 -0.090 0.000 1.187 21 D HN 0.861 nan 8.370 nan 0.000 0.451 22 A N 3.016 125.723 122.820 -0.188 0.000 2.425 22 A HA 0.141 4.461 4.320 0.000 0.000 0.249 22 A C 0.506 177.987 177.584 -0.172 0.000 1.084 22 A CA -0.299 51.622 52.037 -0.193 0.000 0.781 22 A CB 0.200 19.052 19.000 -0.247 0.000 1.019 22 A HN 0.533 nan 8.150 nan 0.000 0.490 23 E N 1.039 121.142 120.200 -0.161 0.000 2.383 23 E HA 0.238 4.588 4.350 0.000 0.000 0.264 23 E C -0.456 176.027 176.600 -0.196 0.000 1.050 23 E CA -0.133 56.178 56.400 -0.148 0.000 0.896 23 E CB 0.675 30.301 29.700 -0.123 0.000 0.982 23 E HN 0.582 nan 8.360 nan 0.000 0.424 24 I N 1.974 122.424 120.570 -0.200 0.000 2.668 24 I HA -0.037 4.133 4.170 0.000 0.000 0.285 24 I C 1.431 177.423 176.117 -0.209 0.000 1.168 24 I CA 0.865 61.988 61.300 -0.295 0.000 1.424 24 I CB -0.028 37.838 38.000 -0.223 0.000 1.377 24 I HN 0.895 nan 8.210 nan 0.000 0.560 25 G N 5.281 113.949 108.800 -0.219 0.000 2.162 25 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 25 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 25 G C 0.855 175.581 174.900 -0.291 0.000 0.976 25 G CA 0.556 45.562 45.100 -0.157 0.000 0.655 25 G HN 0.771 nan 8.290 nan 0.000 0.533 26 M N -0.157 119.256 119.600 -0.312 0.000 2.419 26 M HA 0.394 4.874 4.480 0.000 0.000 0.264 26 M C 1.169 177.110 176.300 -0.599 0.000 1.082 26 M CA 1.936 57.007 55.300 -0.382 0.000 1.119 26 M CB 0.398 32.826 32.600 -0.285 0.000 1.398 26 M HN 0.436 nan 8.290 nan 0.000 0.453 27 S N 1.374 116.695 115.700 -0.631 0.000 2.235 27 S HA 0.376 4.847 4.470 0.000 0.000 0.152 27 S C -2.021 172.008 174.600 -0.953 0.000 1.649 27 S CA -1.298 56.346 58.200 -0.927 0.000 1.277 27 S CB 0.631 63.566 63.200 -0.442 0.000 1.299 27 S HN 0.260 nan 8.310 nan 0.000 0.388 28 P HA 0.000 nan 4.420 nan 0.000 0.225 28 P C 0.709 177.810 177.300 -0.331 0.000 1.148 28 P CA 0.657 63.425 63.100 -0.553 0.000 0.779 28 P CB -0.304 31.139 31.700 -0.429 0.000 0.780 29 W N -0.981 120.322 121.300 0.005 0.000 3.256 29 W HA 0.414 5.075 4.660 0.001 0.000 0.269 29 W C 0.599 177.156 176.519 0.063 0.000 1.310 29 W CA -0.721 56.635 57.345 0.019 0.000 1.673 29 W CB -1.530 27.934 29.460 0.006 0.000 1.115 29 W HN -0.149 nan 8.180 nan 0.000 0.686 30 Q N 1.985 121.840 119.800 0.091 0.000 2.300 30 Q HA 0.274 4.614 4.340 0.000 0.000 0.280 30 Q C -0.665 175.463 176.000 0.212 0.000 1.033 30 Q CA 0.373 56.287 55.803 0.186 0.000 0.903 30 Q CB 0.814 29.627 28.738 0.124 0.000 1.195 30 Q HN 0.119 nan 8.270 nan 0.000 0.386 31 V N 5.269 125.321 119.914 0.231 0.000 2.735 31 V HA 0.497 4.618 4.120 0.000 0.000 0.310 31 V C -0.450 175.757 176.094 0.188 0.000 1.061 31 V CA -0.796 61.623 62.300 0.200 0.000 0.913 31 V CB 2.080 34.013 31.823 0.183 0.000 1.005 31 V HN 0.836 nan 8.190 nan 0.000 0.428 32 M N 4.726 124.424 119.600 0.162 0.000 2.167 32 M HA 0.493 4.973 4.480 0.000 0.000 0.333 32 M C -0.931 175.428 176.300 0.098 0.000 1.030 32 M CA -0.315 55.032 55.300 0.077 0.000 0.963 32 M CB 1.803 34.433 32.600 0.050 0.000 1.589 32 M HN 0.408 nan 8.290 nan 0.000 0.431 33 L N 4.605 125.811 121.223 -0.028 0.000 2.255 33 L HA 0.530 4.870 4.340 0.000 0.000 0.289 33 L C -1.649 175.164 176.870 -0.096 0.000 1.046 33 L CA -0.111 54.736 54.840 0.012 0.000 0.816 33 L CB 0.266 42.324 42.059 -0.002 0.000 1.197 33 L HN 0.620 nan 8.230 nan 0.000 0.427 34 F N 4.082 124.019 119.950 -0.022 0.000 2.507 34 F HA 0.513 5.040 4.527 -0.000 0.000 0.327 34 F C 0.801 176.587 175.800 -0.024 0.000 1.068 34 F CA -0.517 57.464 58.000 -0.032 0.000 0.965 34 F CB 1.431 40.402 39.000 -0.047 0.000 1.192 34 F HN 0.491 nan 8.300 nan 0.000 0.476 35 R N 0.345 120.959 120.500 0.191 0.000 2.650 35 R HA 0.310 4.650 4.340 0.000 0.000 0.232 35 R C 0.091 176.454 176.300 0.105 0.000 1.247 35 R CA -0.404 55.757 56.100 0.102 0.000 1.061 35 R CB 0.387 30.726 30.300 0.065 0.000 1.279 35 R HN 0.614 nan 8.270 nan 0.000 0.549 36 S N 1.542 117.248 115.700 0.009 0.000 2.498 36 S HA 0.179 4.649 4.470 0.000 0.000 0.281 36 S C -1.792 172.812 174.600 0.007 0.000 1.265 36 S CA -1.444 56.756 58.200 0.001 0.000 1.071 36 S CB 0.249 63.443 63.200 -0.010 0.000 0.894 36 S HN 0.444 nan 8.310 nan 0.000 0.491 37 P HA 0.177 nan 4.420 nan 0.000 0.274 37 P C -0.839 176.478 177.300 0.029 0.000 1.246 37 P CA -0.642 62.464 63.100 0.010 0.000 0.795 37 P CB 0.388 32.093 31.700 0.010 0.000 1.006 38 Q N 1.008 120.822 119.800 0.023 0.000 2.247 38 Q HA 0.042 4.382 4.340 0.000 0.000 0.288 38 Q C -0.522 175.557 176.000 0.131 0.000 1.079 38 Q CA 0.783 56.619 55.803 0.055 0.000 0.932 38 Q CB 0.505 29.234 28.738 -0.015 0.000 1.133 38 Q HN 0.663 nan 8.270 nan 0.000 0.377 39 E N 3.388 123.730 120.200 0.236 0.000 2.307 39 E HA 0.252 4.602 4.350 0.000 0.000 0.280 39 E C -1.570 175.078 176.600 0.081 0.000 0.900 39 E CA -0.880 55.619 56.400 0.165 0.000 0.790 39 E CB 1.299 31.039 29.700 0.066 0.000 1.261 39 E HN 0.571 nan 8.360 nan 0.000 0.405 40 L N 5.409 126.523 121.223 -0.181 0.000 2.477 40 L HA 0.093 4.433 4.340 0.000 0.000 0.272 40 L C -0.304 176.361 176.870 -0.341 0.000 1.157 40 L CA 0.349 54.743 54.840 -0.745 0.000 0.889 40 L CB 0.642 42.290 42.059 -0.686 0.000 1.158 40 L HN 0.782 nan 8.230 nan 0.000 0.473 41 L N 4.667 125.702 121.223 -0.313 0.000 2.362 41 L HA 0.302 4.642 4.340 0.000 0.000 0.204 41 L C 0.452 177.256 176.870 -0.110 0.000 1.060 41 L CA 0.776 55.531 54.840 -0.142 0.000 0.827 41 L CB 0.032 42.041 42.059 -0.084 0.000 1.027 41 L HN 0.761 nan 8.230 nan 0.000 0.474 42 c N -3.178 115.344 118.600 -0.130 0.000 3.272 42 c HA 0.674 5.245 4.570 0.000 0.000 0.363 42 c C 0.359 174.432 174.090 -0.028 0.000 1.514 42 c CA -0.771 55.522 56.329 -0.059 0.000 1.185 42 c CB 0.932 43.404 42.510 -0.065 0.000 1.716 42 c HN 0.404 nan 8.230 nan 0.000 0.440 43 G N -0.167 108.658 108.800 0.042 0.000 2.552 43 G HA2 0.908 4.868 3.960 0.000 0.000 0.318 43 G HA3 0.908 4.868 3.960 0.000 0.000 0.318 43 G C -0.737 174.227 174.900 0.107 0.000 1.240 43 G CA 0.402 45.568 45.100 0.109 0.000 1.002 43 G HN 1.685 nan 8.290 nan 0.000 0.493 44 A N -0.992 121.920 122.820 0.154 0.000 2.467 44 A HA 0.862 5.182 4.320 0.000 0.000 0.301 44 A C -0.567 177.140 177.584 0.205 0.000 1.126 44 A CA 0.174 52.308 52.037 0.161 0.000 0.632 44 A CB 0.998 20.083 19.000 0.142 0.000 1.331 44 A HN 2.196 nan 8.150 nan 0.000 0.482 45 S N -0.706 115.121 115.700 0.212 0.000 2.533 45 S HA 0.613 5.083 4.470 0.000 0.000 0.271 45 S C -1.351 173.388 174.600 0.232 0.000 1.143 45 S CA -0.524 57.823 58.200 0.246 0.000 0.891 45 S CB 1.273 64.611 63.200 0.230 0.000 1.105 45 S HN 1.798 nan 8.310 nan 0.000 0.468 46 L N 3.584 124.961 121.223 0.258 0.000 2.315 46 L HA 0.529 4.869 4.340 0.000 0.000 0.283 46 L C 0.623 177.611 176.870 0.197 0.000 1.089 46 L CA -0.190 54.787 54.840 0.228 0.000 0.833 46 L CB 0.316 42.500 42.059 0.210 0.000 1.170 46 L HN 0.850 nan 8.230 nan 0.000 0.442 47 I N 1.138 121.828 120.570 0.201 0.000 4.082 47 I HA 0.423 4.593 4.170 0.000 0.000 0.337 47 I C 0.341 176.572 176.117 0.191 0.000 1.352 47 I CA 0.176 61.569 61.300 0.155 0.000 1.097 47 I CB 0.091 38.169 38.000 0.130 0.000 1.048 47 I HN 0.585 nan 8.210 nan 0.000 0.393 48 S N 0.581 116.444 115.700 0.273 0.000 2.655 48 S HA 0.161 4.631 4.470 0.000 0.000 0.266 48 S C -0.257 174.581 174.600 0.398 0.000 1.149 48 S CA -0.035 58.371 58.200 0.344 0.000 0.818 48 S CB 0.907 64.326 63.200 0.365 0.000 1.130 48 S HN 0.304 nan 8.310 nan 0.000 0.476 49 D N -0.289 120.342 120.400 0.385 0.000 2.363 49 D HA 0.099 4.740 4.640 0.000 0.000 0.226 49 D C 0.997 177.371 176.300 0.123 0.000 1.020 49 D CA 0.191 54.363 54.000 0.286 0.000 0.892 49 D CB -0.125 40.626 40.800 -0.082 0.000 0.900 49 D HN 0.537 nan 8.370 nan 0.000 0.531 50 R N -1.819 118.739 120.500 0.097 0.000 2.555 50 R HA 0.192 4.533 4.340 0.000 0.000 0.312 50 R C -0.747 175.406 176.300 -0.245 0.000 0.938 50 R CA -0.372 55.664 56.100 -0.107 0.000 1.112 50 R CB 0.783 30.948 30.300 -0.224 0.000 1.535 50 R HN -0.010 nan 8.270 nan 0.000 0.525 51 W N 0.425 121.778 121.300 0.088 0.000 2.632 51 W HA 0.514 5.174 4.660 0.000 0.000 0.328 51 W C -0.724 175.855 176.519 0.101 0.000 1.044 51 W CA -0.717 56.675 57.345 0.079 0.000 1.225 51 W CB 1.939 31.423 29.460 0.040 0.000 1.396 51 W HN -0.357 nan 8.180 nan 0.000 0.499 52 V N 4.945 125.088 119.914 0.381 0.000 2.531 52 V HA 0.362 4.482 4.120 0.000 0.000 0.301 52 V C -0.792 175.476 176.094 0.289 0.000 1.034 52 V CA -1.021 61.446 62.300 0.278 0.000 0.865 52 V CB 1.413 33.356 31.823 0.201 0.000 0.995 52 V HN 0.340 nan 8.190 nan 0.000 0.424 53 L N 4.676 126.046 121.223 0.245 0.000 2.307 53 L HA 0.839 5.179 4.340 0.000 0.000 0.282 53 L C 0.131 177.119 176.870 0.197 0.000 1.051 53 L CA 1.116 56.094 54.840 0.230 0.000 0.804 53 L CB 1.718 43.900 42.059 0.205 0.000 1.197 53 L HN 0.860 nan 8.230 nan 0.000 0.431 54 T N 2.869 117.531 114.554 0.181 0.000 2.647 54 T HA 0.816 5.166 4.350 0.000 0.000 0.295 54 T C -1.349 173.398 174.700 0.079 0.000 1.126 54 T CA -0.070 62.102 62.100 0.120 0.000 1.040 54 T CB 1.184 70.104 68.868 0.086 0.000 1.472 54 T HN 0.821 nan 8.240 nan 0.000 0.500 55 A N 0.493 123.311 122.820 -0.002 0.000 2.310 55 A HA 0.742 5.062 4.320 0.000 0.000 0.299 55 A C 1.418 178.907 177.584 -0.159 0.000 1.147 55 A CA 0.219 52.222 52.037 -0.056 0.000 0.818 55 A CB 0.448 19.390 19.000 -0.098 0.000 1.096 55 A HN 1.153 nan 8.150 nan 0.000 0.495 56 A N 1.136 123.810 122.820 -0.244 0.000 1.933 56 A HA -0.169 4.152 4.320 0.000 0.000 0.218 56 A C 1.794 179.157 177.584 -0.368 0.000 1.175 56 A CA 1.810 53.556 52.037 -0.484 0.000 0.628 56 A CB -1.032 17.248 19.000 -1.201 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.444 57 H N -1.760 117.197 119.070 -0.187 0.000 2.561 57 H HA -0.055 4.501 4.556 0.000 0.000 0.278 57 H C 1.538 176.883 175.328 0.028 0.000 1.014 57 H CA 1.297 57.383 56.048 0.064 0.000 1.211 57 H CB -0.628 29.253 29.762 0.198 0.000 1.365 57 H HN 0.413 nan 8.280 nan 0.000 0.594 58 c N 1.171 119.553 118.600 -0.363 0.000 2.500 58 c HA 0.248 4.818 4.570 0.000 0.000 0.273 58 c C 1.307 175.343 174.090 -0.090 0.000 1.428 58 c CA -0.181 55.999 56.329 -0.248 0.000 1.766 58 c CB -0.819 41.551 42.510 -0.234 0.000 1.817 58 c HN 0.358 nan 8.230 nan 0.000 0.543 59 L N -0.237 120.944 121.223 -0.070 0.000 2.286 59 L HA 0.503 4.843 4.340 0.000 0.000 0.265 59 L C 0.522 177.384 176.870 -0.013 0.000 1.012 59 L CA -0.258 54.563 54.840 -0.031 0.000 0.818 59 L CB 1.229 43.274 42.059 -0.023 0.000 1.337 59 L HN 0.032 nan 8.230 nan 0.000 0.438 60 T N -3.794 110.753 114.554 -0.011 0.000 2.912 60 T HA 0.294 4.644 4.350 0.000 0.000 0.280 60 T C 0.731 175.421 174.700 -0.016 0.000 0.989 60 T CA -0.594 61.496 62.100 -0.016 0.000 0.995 60 T CB 1.713 70.570 68.868 -0.017 0.000 1.077 60 T HN 0.572 nan 8.240 nan 0.000 0.531 61 E N 1.108 121.291 120.200 -0.028 0.000 2.065 61 E HA -0.206 4.144 4.350 0.000 0.000 0.201 61 E C 1.937 178.526 176.600 -0.019 0.000 1.016 61 E CA 2.204 58.586 56.400 -0.029 0.000 0.818 61 E CB -0.558 29.113 29.700 -0.048 0.000 0.749 61 E HN 0.801 nan 8.360 nan 0.000 0.453 62 N N 0.915 119.603 118.700 -0.020 0.000 2.348 62 N HA -0.149 4.591 4.740 0.000 0.000 0.185 62 N C 0.827 176.331 175.510 -0.009 0.000 1.019 62 N CA 1.356 54.396 53.050 -0.016 0.000 0.880 62 N CB -0.154 38.323 38.487 -0.017 0.000 0.965 62 N HN 0.181 nan 8.380 nan 0.000 0.437 63 D N -0.139 120.258 120.400 -0.005 0.000 2.277 63 D HA 0.083 4.723 4.640 0.000 0.000 0.208 63 D C 0.471 176.779 176.300 0.013 0.000 0.962 63 D CA 0.515 54.516 54.000 0.001 0.000 0.865 63 D CB 0.256 41.056 40.800 0.000 0.000 0.939 63 D HN 0.280 nan 8.370 nan 0.000 0.510 64 L N -0.195 121.037 121.223 0.016 0.000 2.286 64 L HA 0.572 4.912 4.340 0.000 0.000 0.265 64 L C -0.489 176.403 176.870 0.036 0.000 1.012 64 L CA -1.259 53.602 54.840 0.036 0.000 0.818 64 L CB 1.505 43.587 42.059 0.038 0.000 1.337 64 L HN -0.205 nan 8.230 nan 0.000 0.438 65 L N -1.320 119.942 121.223 0.066 0.000 2.502 65 L HA 0.936 5.277 4.340 0.000 0.000 0.253 65 L C -1.193 175.744 176.870 0.111 0.000 1.070 65 L CA -0.802 54.071 54.840 0.056 0.000 0.871 65 L CB 1.851 43.918 42.059 0.013 0.000 1.487 65 L HN 0.259 nan 8.230 nan 0.000 0.408 66 V N 0.166 120.135 119.914 0.091 0.000 2.841 66 V HA 0.703 4.823 4.120 0.000 0.000 0.310 66 V C -0.778 175.379 176.094 0.104 0.000 1.090 66 V CA -0.431 61.949 62.300 0.134 0.000 0.930 66 V CB 2.442 34.328 31.823 0.105 0.000 1.014 66 V HN 0.808 nan 8.190 nan 0.000 0.425 67 R N 3.878 124.470 120.500 0.153 0.000 2.599 67 R HA 0.798 5.138 4.340 0.000 0.000 0.295 67 R C -1.328 175.034 176.300 0.102 0.000 0.963 67 R CA -0.381 55.770 56.100 0.086 0.000 0.883 67 R CB 2.010 32.342 30.300 0.054 0.000 1.171 67 R HN 0.604 nan 8.270 nan 0.000 0.450 68 I N 0.558 121.167 120.570 0.065 0.000 2.689 68 I HA 0.420 4.590 4.170 0.000 0.000 0.299 68 I C 0.889 177.025 176.117 0.032 0.000 1.059 68 I CA -0.765 60.582 61.300 0.079 0.000 1.055 68 I CB 2.280 40.335 38.000 0.091 0.000 1.243 68 I HN 0.829 nan 8.210 nan 0.000 0.425 69 G N 2.924 111.757 108.800 0.054 0.000 2.168 69 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 69 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 69 G C 0.233 174.984 174.900 -0.249 0.000 0.997 69 G CA -0.056 45.038 45.100 -0.010 0.000 0.708 69 G HN 0.614 nan 8.290 nan 0.000 0.520 70 K N -0.018 120.337 120.400 -0.075 0.000 2.284 70 K HA 0.384 4.704 4.320 0.000 0.000 0.287 70 K C 1.069 177.775 176.600 0.176 0.000 1.081 70 K CA -0.380 55.850 56.287 -0.095 0.000 0.910 70 K CB 0.141 32.618 32.500 -0.038 0.000 1.088 70 K HN 0.624 nan 8.250 nan 0.000 0.478 71 H N -0.168 118.983 119.070 0.134 0.000 2.520 71 H HA 0.027 4.583 4.556 0.000 0.000 0.279 71 H C 0.481 176.026 175.328 0.362 0.000 0.990 71 H CA -0.182 55.995 56.048 0.214 0.000 1.288 71 H CB 0.851 30.633 29.762 0.034 0.000 1.446 71 H HN 0.312 nan 8.280 nan 0.000 0.538 72 S N 0.014 115.913 115.700 0.332 0.000 2.538 72 S HA 0.249 4.719 4.470 0.000 0.000 0.288 72 S C 0.598 175.253 174.600 0.093 0.000 1.108 72 S CA -0.878 57.495 58.200 0.289 0.000 0.971 72 S CB 1.926 65.220 63.200 0.158 0.000 1.041 72 S HN 0.198 nan 8.310 nan 0.000 0.483 73 R N 1.457 121.988 120.500 0.051 0.000 2.240 73 R HA -0.004 4.336 4.340 0.000 0.000 0.203 73 R C 1.965 178.258 176.300 -0.011 0.000 1.011 73 R CA 1.466 57.490 56.100 -0.126 0.000 1.007 73 R CB -0.320 29.892 30.300 -0.146 0.000 0.911 73 R HN 0.866 nan 8.270 nan 0.000 0.468 74 T N -1.169 113.412 114.554 0.044 0.000 2.818 74 T HA -0.006 4.344 4.350 0.000 0.000 0.246 74 T C 1.206 175.930 174.700 0.039 0.000 1.036 74 T CA 0.054 62.178 62.100 0.041 0.000 1.160 74 T CB 0.245 69.146 68.868 0.055 0.000 0.869 74 T HN 0.074 nan 8.240 nan 0.000 0.419 75 R N -0.330 120.200 120.500 0.051 0.000 2.707 75 R HA 0.382 4.723 4.340 0.000 0.000 0.270 75 R C -0.183 176.161 176.300 0.072 0.000 1.083 75 R CA -0.537 55.596 56.100 0.055 0.000 1.182 75 R CB 0.327 30.651 30.300 0.040 0.000 1.084 75 R HN 0.540 nan 8.270 nan 0.000 0.528 76 Y N 0.397 120.661 120.300 -0.061 0.000 3.175 76 Y HA 0.384 4.934 4.550 0.000 0.000 0.313 76 Y C 0.607 176.452 175.900 -0.092 0.000 1.525 76 Y CA -0.447 57.601 58.100 -0.087 0.000 0.992 76 Y CB 0.778 39.186 38.460 -0.086 0.000 1.347 76 Y HN 0.446 nan 8.280 nan 0.000 0.691 77 R N -0.235 119.898 120.500 -0.612 0.000 3.255 77 R HA 0.219 4.559 4.340 0.000 0.000 0.151 77 R C 0.238 176.328 176.300 -0.350 0.000 1.600 77 R CA 0.392 56.168 56.100 -0.539 0.000 1.255 77 R CB -0.359 29.893 30.300 -0.080 0.000 1.317 77 R HN 0.736 nan 8.270 nan 0.000 0.467 78 N N 1.013 119.604 118.700 -0.182 0.000 2.410 78 N HA 0.113 4.853 4.740 0.000 0.000 0.231 78 N C 0.642 176.084 175.510 -0.114 0.000 1.172 78 N CA -0.084 52.903 53.050 -0.105 0.000 0.849 78 N CB 0.406 38.872 38.487 -0.034 0.000 1.116 78 N HN 0.220 nan 8.380 nan 0.000 0.485 79 I N -0.265 120.163 120.570 -0.235 0.000 3.570 79 I HA 0.032 4.202 4.170 0.000 0.000 0.270 79 I C 0.930 176.901 176.117 -0.244 0.000 1.162 79 I CA 0.530 61.676 61.300 -0.258 0.000 1.413 79 I CB -0.642 37.059 38.000 -0.498 0.000 1.437 79 I HN 0.244 nan 8.210 nan 0.000 0.457 80 E N 2.928 122.917 120.200 -0.351 0.000 2.319 80 E HA 0.348 4.698 4.350 0.000 0.000 0.268 80 E C -0.738 175.775 176.600 -0.146 0.000 1.050 80 E CA -0.553 55.693 56.400 -0.257 0.000 0.878 80 E CB 1.245 30.759 29.700 -0.310 0.000 1.066 80 E HN -0.099 nan 8.360 nan 0.000 0.406 81 K N 2.322 122.688 120.400 -0.055 0.000 2.375 81 K HA 0.528 4.848 4.320 0.000 0.000 0.249 81 K C -0.667 175.939 176.600 0.011 0.000 0.942 81 K CA -0.761 55.524 56.287 -0.005 0.000 0.806 81 K CB 1.855 34.367 32.500 0.021 0.000 1.227 81 K HN 0.583 nan 8.250 nan 0.000 0.430 82 I N 1.480 122.060 120.570 0.017 0.000 2.406 82 I HA 0.314 4.484 4.170 0.000 0.000 0.290 82 I C -0.491 175.629 176.117 0.004 0.000 0.999 82 I CA -0.521 60.780 61.300 0.003 0.000 1.124 82 I CB 1.985 39.977 38.000 -0.014 0.000 1.289 82 I HN 0.459 nan 8.210 nan 0.000 0.441 83 S N 6.510 122.215 115.700 0.009 0.000 2.536 83 S HA 0.655 5.126 4.470 0.000 0.000 0.287 83 S C -0.497 174.103 174.600 0.000 0.000 1.101 83 S CA -1.027 57.176 58.200 0.004 0.000 0.950 83 S CB 2.249 65.457 63.200 0.012 0.000 1.056 83 S HN 0.335 nan 8.310 nan 0.000 0.481 84 M N 2.031 121.623 119.600 -0.013 0.000 2.368 84 M HA 0.502 4.982 4.480 0.000 0.000 0.311 84 M C -0.525 175.761 176.300 -0.023 0.000 1.168 84 M CA -0.570 54.720 55.300 -0.016 0.000 1.044 84 M CB 0.096 32.682 32.600 -0.024 0.000 1.506 84 M HN 0.603 nan 8.290 nan 0.000 0.475 85 L N 0.674 121.883 121.223 -0.023 0.000 2.307 85 L HA 0.309 4.649 4.340 0.000 0.000 0.282 85 L C 1.232 178.068 176.870 -0.057 0.000 1.051 85 L CA -0.243 54.575 54.840 -0.036 0.000 0.804 85 L CB 1.130 43.178 42.059 -0.017 0.000 1.197 85 L HN 0.798 nan 8.230 nan 0.000 0.431 86 E N 1.744 121.893 120.200 -0.086 0.000 2.102 86 E HA -0.010 4.340 4.350 0.000 0.000 0.190 86 E C 0.009 176.546 176.600 -0.105 0.000 0.971 86 E CA 0.705 57.051 56.400 -0.091 0.000 0.821 86 E CB 0.655 30.287 29.700 -0.113 0.000 0.777 86 E HN 0.423 nan 8.360 nan 0.000 0.460 87 K N -0.144 120.175 120.400 -0.135 0.000 2.562 87 K HA 0.426 4.746 4.320 0.000 0.000 0.267 87 K C -1.900 174.542 176.600 -0.264 0.000 0.938 87 K CA -0.423 55.718 56.287 -0.243 0.000 0.840 87 K CB 1.380 33.668 32.500 -0.352 0.000 1.390 87 K HN 0.014 nan 8.250 nan 0.000 0.428 88 I N 3.675 124.049 120.570 -0.327 0.000 2.474 88 I HA 0.449 4.619 4.170 0.000 0.000 0.294 88 I C -1.043 174.925 176.117 -0.247 0.000 1.005 88 I CA -0.941 60.275 61.300 -0.140 0.000 1.113 88 I CB 1.337 39.320 38.000 -0.027 0.000 1.289 88 I HN 0.521 nan 8.210 nan 0.000 0.436 89 Y N 6.047 126.486 120.300 0.231 0.000 2.346 89 Y HA 0.584 5.134 4.550 0.000 0.000 0.332 89 Y C -0.420 175.719 175.900 0.399 0.000 0.985 89 Y CA -0.626 57.654 58.100 0.300 0.000 1.112 89 Y CB 1.526 40.157 38.460 0.285 0.000 1.170 89 Y HN 0.291 nan 8.280 nan 0.000 0.447 90 I N 3.053 123.882 120.570 0.433 0.000 2.441 90 I HA 0.212 4.382 4.170 0.000 0.000 0.295 90 I C 0.037 176.208 176.117 0.091 0.000 0.994 90 I CA -0.934 60.492 61.300 0.211 0.000 1.144 90 I CB 1.061 39.127 38.000 0.109 0.000 1.314 90 I HN 0.631 nan 8.210 nan 0.000 0.445 91 H N 8.389 127.169 119.070 -0.483 0.000 3.167 91 H HA -0.001 4.555 4.556 0.000 0.000 0.306 91 H C -1.607 173.601 175.328 -0.200 0.000 0.965 91 H CA -0.770 54.782 56.048 -0.827 0.000 1.408 91 H CB 1.184 30.378 29.762 -0.948 0.000 1.406 91 H HN 0.371 nan 8.280 nan 0.000 0.576 92 P HA -0.147 nan 4.420 nan 0.000 0.218 92 P C 0.476 177.893 177.300 0.195 0.000 1.148 92 P CA 1.391 64.564 63.100 0.122 0.000 0.822 92 P CB 0.200 31.946 31.700 0.076 0.000 0.784 93 R N -1.501 119.192 120.500 0.321 0.000 2.515 93 R HA 0.144 4.484 4.340 0.000 0.000 0.294 93 R C 0.266 176.597 176.300 0.052 0.000 1.021 93 R CA -0.736 55.443 56.100 0.131 0.000 1.081 93 R CB -1.051 29.293 30.300 0.073 0.000 1.263 93 R HN 0.102 nan 8.270 nan 0.000 0.557 94 Y N 2.732 123.034 120.300 0.003 0.000 2.650 94 Y HA 0.019 4.570 4.550 0.000 0.000 0.331 94 Y C -0.230 175.662 175.900 -0.014 0.000 1.165 94 Y CA -0.885 57.202 58.100 -0.022 0.000 1.473 94 Y CB 0.241 38.740 38.460 0.065 0.000 1.224 94 Y HN -0.010 nan 8.280 nan 0.000 0.533 95 N N 8.664 127.160 118.700 -0.340 0.000 2.801 95 N HA 0.043 4.783 4.740 0.000 0.000 0.235 95 N C -0.410 174.713 175.510 -0.644 0.000 1.069 95 N CA -0.629 52.111 53.050 -0.516 0.000 0.946 95 N CB -0.109 38.181 38.487 -0.329 0.000 1.212 95 N HN 0.830 nan 8.380 nan 0.000 0.509 96 W N 3.882 124.691 121.300 -0.818 0.000 2.564 96 W HA 0.220 4.880 4.660 0.000 0.000 0.447 96 W C 0.860 177.181 176.519 -0.329 0.000 0.701 96 W CA -0.614 56.371 57.345 -0.600 0.000 2.223 96 W CB -0.699 28.430 29.460 -0.552 0.000 0.990 96 W HN 0.539 nan 8.180 nan 0.000 0.698 97 E N 3.160 123.136 120.200 -0.373 0.000 2.240 97 E HA -0.373 3.978 4.350 0.000 0.000 0.236 97 E C 0.992 177.392 176.600 -0.333 0.000 1.085 97 E CA 3.270 59.488 56.400 -0.303 0.000 0.979 97 E CB -0.185 29.350 29.700 -0.276 0.000 0.845 97 E HN 0.482 nan 8.360 nan 0.000 0.483 98 N N -1.223 117.266 118.700 -0.351 0.000 2.143 98 N HA 0.063 4.803 4.740 0.000 0.000 0.229 98 N C 0.183 175.419 175.510 -0.457 0.000 1.294 98 N CA 0.161 52.937 53.050 -0.457 0.000 0.883 98 N CB 0.686 38.964 38.487 -0.348 0.000 1.148 98 N HN 0.223 nan 8.380 nan 0.000 0.511 99 L N 0.581 121.628 121.223 -0.293 0.000 4.140 99 L HA -0.199 4.141 4.340 0.000 0.000 0.406 99 L C -0.625 176.274 176.870 0.049 0.000 1.175 99 L CA 0.261 55.051 54.840 -0.083 0.000 0.939 99 L CB -2.156 39.836 42.059 -0.112 0.000 2.105 99 L HN 0.435 nan 8.230 nan 0.000 0.803 100 D N 1.179 121.554 120.400 -0.042 0.000 2.455 100 D HA 0.260 4.901 4.640 0.000 0.000 0.241 100 D C 0.880 177.193 176.300 0.021 0.000 1.138 100 D CA 0.601 54.597 54.000 -0.006 0.000 0.877 100 D CB 0.353 41.109 40.800 -0.073 0.000 1.187 100 D HN 0.270 nan 8.370 nan 0.000 0.451 101 R N 1.731 122.223 120.500 -0.013 0.000 3.332 101 R HA -0.199 4.142 4.340 0.000 0.000 0.263 101 R C -0.835 175.481 176.300 0.028 0.000 1.053 101 R CA 0.488 56.507 56.100 -0.135 0.000 0.705 101 R CB -1.684 28.326 30.300 -0.484 0.000 1.166 101 R HN 0.463 nan 8.270 nan 0.000 0.427 102 D N 1.481 121.960 120.400 0.130 0.000 2.508 102 D HA 0.334 4.975 4.640 0.000 0.000 0.224 102 D C -0.174 176.132 176.300 0.011 0.000 1.171 102 D CA 0.134 54.213 54.000 0.131 0.000 1.006 102 D CB 0.138 41.110 40.800 0.287 0.000 1.073 102 D HN 0.405 nan 8.370 nan 0.000 0.513 103 I N 0.940 121.441 120.570 -0.116 0.000 2.775 103 I HA 0.655 4.825 4.170 0.000 0.000 0.295 103 I C -1.904 174.165 176.117 -0.080 0.000 1.287 103 I CA -0.574 60.702 61.300 -0.040 0.000 1.029 103 I CB 1.748 39.766 38.000 0.029 0.000 1.282 103 I HN 0.264 nan 8.210 nan 0.000 0.426 104 A N 7.050 129.947 122.820 0.128 0.000 2.572 104 A HA 0.846 5.166 4.320 0.000 0.000 0.295 104 A C -2.170 175.669 177.584 0.426 0.000 1.072 104 A CA -0.541 51.664 52.037 0.280 0.000 0.691 104 A CB 1.897 20.965 19.000 0.114 0.000 1.291 104 A HN 0.640 nan 8.150 nan 0.000 0.404 105 L N 1.225 122.775 121.223 0.544 0.000 2.386 105 L HA 0.643 4.983 4.340 0.000 0.000 0.271 105 L C -0.696 176.515 176.870 0.569 0.000 0.993 105 L CA -0.234 54.898 54.840 0.486 0.000 0.819 105 L CB 2.048 44.275 42.059 0.280 0.000 1.294 105 L HN 0.768 nan 8.230 nan 0.000 0.414 106 M N 4.107 123.993 119.600 0.477 0.000 2.134 106 M HA 0.358 4.838 4.480 0.000 0.000 0.310 106 M C -0.619 175.782 176.300 0.168 0.000 0.966 106 M CA -0.468 55.016 55.300 0.306 0.000 0.922 106 M CB 1.977 34.683 32.600 0.177 0.000 1.537 106 M HN 0.353 nan 8.290 nan 0.000 0.424 107 K N 4.564 124.925 120.400 -0.065 0.000 2.312 107 K HA 0.455 4.775 4.320 0.000 0.000 0.287 107 K C -0.968 175.445 176.600 -0.312 0.000 1.062 107 K CA -0.348 55.569 56.287 -0.616 0.000 0.934 107 K CB 0.717 32.742 32.500 -0.793 0.000 1.027 107 K HN 0.732 nan 8.250 nan 0.000 0.478 108 L N 4.748 125.794 121.223 -0.295 0.000 2.397 108 L HA 0.078 4.419 4.340 0.000 0.000 0.271 108 L C 1.659 178.436 176.870 -0.154 0.000 1.148 108 L CA -0.124 54.624 54.840 -0.153 0.000 0.825 108 L CB 0.769 42.774 42.059 -0.091 0.000 1.117 108 L HN 0.809 nan 8.230 nan 0.000 0.456 109 K N 1.928 122.270 120.400 -0.097 0.000 2.032 109 K HA -0.155 4.165 4.320 0.000 0.000 0.209 109 K C -0.199 176.355 176.600 -0.077 0.000 1.048 109 K CA 1.539 57.778 56.287 -0.080 0.000 0.927 109 K CB 0.247 32.715 32.500 -0.053 0.000 0.712 109 K HN 0.556 nan 8.250 nan 0.000 0.441 110 K N 0.195 120.557 120.400 -0.065 0.000 2.422 110 K HA 0.394 4.714 4.320 0.000 0.000 0.251 110 K C -2.795 173.774 176.600 -0.052 0.000 0.933 110 K CA -2.423 53.831 56.287 -0.055 0.000 0.798 110 K CB 1.362 33.839 32.500 -0.038 0.000 1.238 110 K HN -0.220 nan 8.250 nan 0.000 0.428 111 P HA 0.011 nan 4.420 nan 0.000 0.266 111 P C -0.764 176.519 177.300 -0.027 0.000 1.195 111 P CA -0.505 62.566 63.100 -0.049 0.000 0.768 111 P CB 0.440 32.095 31.700 -0.074 0.000 0.838 112 V N 2.005 121.927 119.914 0.013 0.000 2.439 112 V HA 0.517 4.637 4.120 0.000 0.000 0.282 112 V C 0.598 176.707 176.094 0.024 0.000 1.039 112 V CA -0.978 61.355 62.300 0.057 0.000 0.913 112 V CB 0.832 32.738 31.823 0.138 0.000 0.983 112 V HN 0.647 nan 8.190 nan 0.000 0.460 113 A N 5.012 127.838 122.820 0.011 0.000 2.409 113 A HA 0.665 4.986 4.320 0.000 0.000 0.262 113 A C -0.293 177.373 177.584 0.136 0.000 1.113 113 A CA -0.258 51.755 52.037 -0.040 0.000 0.790 113 A CB -0.110 18.878 19.000 -0.020 0.000 1.046 113 A HN 0.545 nan 8.150 nan 0.000 0.496 114 F N 1.736 121.627 119.950 -0.099 0.000 2.459 114 F HA 0.463 4.990 4.527 0.000 0.000 0.346 114 F C 1.295 177.059 175.800 -0.059 0.000 1.128 114 F CA -0.149 57.724 58.000 -0.212 0.000 1.268 114 F CB 0.890 39.582 39.000 -0.513 0.000 1.161 114 F HN 0.759 nan 8.300 nan 0.000 0.583 115 S N 0.280 116.111 115.700 0.219 0.000 2.819 115 S HA 0.383 4.853 4.470 0.000 0.000 0.299 115 S C 0.083 174.760 174.600 0.128 0.000 1.192 115 S CA -0.762 57.543 58.200 0.176 0.000 0.847 115 S CB 1.545 64.847 63.200 0.171 0.000 1.224 115 S HN 0.375 nan 8.310 nan 0.000 0.537 116 D N -0.138 120.167 120.400 -0.157 0.000 2.312 116 D HA 0.087 4.727 4.640 0.000 0.000 0.211 116 D C 0.474 176.448 176.300 -0.543 0.000 0.964 116 D CA 1.227 54.962 54.000 -0.441 0.000 0.877 116 D CB -0.204 40.136 40.800 -0.767 0.000 0.924 116 D HN 0.593 nan 8.370 nan 0.000 0.515 117 Y N -0.456 119.896 120.300 0.087 0.000 2.481 117 Y HA 0.379 4.929 4.550 -0.001 0.000 0.247 117 Y C 0.628 176.562 175.900 0.057 0.000 1.151 117 Y CA -0.214 57.937 58.100 0.086 0.000 1.238 117 Y CB 0.869 39.423 38.460 0.157 0.000 1.179 117 Y HN -0.218 nan 8.280 nan 0.000 0.524 118 I N 0.036 120.711 120.570 0.175 0.000 2.534 118 I HA 0.368 4.539 4.170 0.000 0.000 0.286 118 I C -1.285 174.824 176.117 -0.014 0.000 1.094 118 I CA -0.492 60.866 61.300 0.097 0.000 1.055 118 I CB 1.731 39.807 38.000 0.127 0.000 1.225 118 I HN 0.010 nan 8.210 nan 0.000 0.435 119 H N 5.621 124.577 119.070 -0.190 0.000 3.046 119 H HA 0.439 4.995 4.556 0.000 0.000 0.363 119 H C -2.780 172.456 175.328 -0.152 0.000 1.203 119 H CA -1.015 54.793 56.048 -0.401 0.000 1.169 119 H CB 3.110 32.746 29.762 -0.210 0.000 1.851 119 H HN 0.237 nan 8.280 nan 0.000 0.546 120 P HA 0.134 nan 4.420 nan 0.000 0.281 120 P C -0.655 176.731 177.300 0.143 0.000 1.249 120 P CA -0.375 62.741 63.100 0.027 0.000 0.810 120 P CB 1.546 33.214 31.700 -0.053 0.000 1.008 121 V N 2.587 122.479 119.914 -0.037 0.000 2.743 121 V HA 0.235 4.355 4.120 0.000 0.000 0.301 121 V C -0.097 175.816 176.094 -0.301 0.000 1.057 121 V CA -0.441 61.534 62.300 -0.542 0.000 1.006 121 V CB 1.101 32.276 31.823 -1.080 0.000 1.024 121 V HN 0.687 nan 8.190 nan 0.000 0.473 122 C N 6.099 125.158 119.300 -0.400 0.000 2.539 122 C HA 0.432 4.892 4.460 0.000 0.000 0.392 122 C C -0.028 174.907 174.990 -0.093 0.000 1.269 122 C CA -1.040 57.784 59.018 -0.322 0.000 2.250 122 C CB 0.076 27.342 27.740 -0.790 0.000 2.584 122 C HN 0.595 nan 8.230 nan 0.000 0.589 123 L N 4.843 126.108 121.223 0.070 0.000 2.307 123 L HA 0.423 4.764 4.340 0.000 0.000 0.282 123 L C -1.728 175.366 176.870 0.374 0.000 1.051 123 L CA -1.661 53.297 54.840 0.197 0.000 0.804 123 L CB 0.702 42.843 42.059 0.137 0.000 1.197 123 L HN 0.468 nan 8.230 nan 0.000 0.431 124 P HA 0.086 nan 4.420 nan 0.000 0.268 124 P C -0.915 176.569 177.300 0.307 0.000 1.205 124 P CA -0.273 62.990 63.100 0.273 0.000 0.771 124 P CB 0.714 32.496 31.700 0.136 0.000 0.858 125 D N 0.592 121.060 120.400 0.113 0.000 2.432 125 D HA 0.223 4.863 4.640 0.000 0.000 0.258 125 D C 1.526 177.749 176.300 -0.128 0.000 1.146 125 D CA -0.936 53.163 54.000 0.165 0.000 1.015 125 D CB 0.879 41.726 40.800 0.079 0.000 1.107 125 D HN 0.226 nan 8.370 nan 0.000 0.529 126 R N -0.407 120.065 120.500 -0.047 0.000 2.096 126 R HA -0.238 4.103 4.340 0.000 0.000 0.240 126 R C 1.418 177.452 176.300 -0.443 0.000 1.139 126 R CA 1.641 57.489 56.100 -0.420 0.000 0.952 126 R CB -0.112 30.212 30.300 0.040 0.000 0.854 126 R HN 0.575 nan 8.270 nan 0.000 0.436 127 E N -0.288 119.766 120.200 -0.244 0.000 2.371 127 E HA 0.023 4.374 4.350 0.000 0.000 0.194 127 E C -0.306 176.140 176.600 -0.258 0.000 1.012 127 E CA 0.517 56.788 56.400 -0.214 0.000 0.860 127 E CB 0.393 30.017 29.700 -0.127 0.000 0.811 127 E HN 0.150 nan 8.360 nan 0.000 0.502 128 T N 1.181 115.539 114.554 -0.327 0.000 2.769 128 T HA 0.139 4.489 4.350 0.000 0.000 0.293 128 T C 0.300 174.770 174.700 -0.384 0.000 0.931 128 T CA 0.114 61.968 62.100 -0.409 0.000 1.139 128 T CB 0.504 68.982 68.868 -0.649 0.000 0.881 128 T HN 0.090 nan 8.240 nan 0.000 0.532 129 L N 3.091 124.289 121.223 -0.041 0.000 1.988 129 L HA -0.124 4.217 4.340 0.000 0.000 0.490 129 L C 0.525 177.428 176.870 0.055 0.000 0.728 129 L CA 0.929 55.791 54.840 0.037 0.000 3.008 129 L CB -1.118 40.876 42.059 -0.108 0.000 0.828 129 L HN 0.616 nan 8.230 nan 0.000 0.711 130 L N 2.459 123.611 121.223 -0.119 0.000 2.395 130 L HA 0.262 4.602 4.340 0.000 0.000 0.268 130 L C 0.076 176.787 176.870 -0.265 0.000 1.223 130 L CA 0.217 54.914 54.840 -0.238 0.000 1.093 130 L CB -0.060 41.823 42.059 -0.293 0.000 1.349 130 L HN 0.164 nan 8.230 nan 0.000 0.427 131 Q N 1.897 121.489 119.800 -0.346 0.000 2.331 131 Q HA 0.473 4.814 4.340 0.000 0.000 0.272 131 Q C -0.425 175.287 176.000 -0.480 0.000 1.062 131 Q CA -0.641 54.825 55.803 -0.561 0.000 0.806 131 Q CB 2.445 30.489 28.738 -1.156 0.000 1.312 131 Q HN 0.482 nan 8.270 nan 0.000 0.431 132 A N 0.581 123.202 122.820 -0.331 0.000 2.546 132 A HA 0.454 4.775 4.320 0.000 0.000 0.243 132 A C 1.236 178.706 177.584 -0.190 0.000 1.063 132 A CA 1.405 53.316 52.037 -0.210 0.000 0.757 132 A CB -0.424 18.486 19.000 -0.152 0.000 0.991 132 A HN 1.117 nan 8.150 nan 0.000 0.503 133 G N 0.904 109.653 108.800 -0.085 0.000 2.308 133 G HA2 -0.207 3.753 3.960 0.000 0.000 0.221 133 G HA3 -0.207 3.753 3.960 0.000 0.000 0.221 133 G C 0.137 175.120 174.900 0.139 0.000 1.032 133 G CA 0.166 45.267 45.100 0.003 0.000 0.623 133 G HN 0.725 nan 8.290 nan 0.000 0.506 134 Y N 2.039 122.306 120.300 -0.056 0.000 2.411 134 Y HA 0.558 5.109 4.550 0.001 0.000 0.333 134 Y C 1.138 177.022 175.900 -0.026 0.000 1.186 134 Y CA -0.646 57.425 58.100 -0.049 0.000 1.381 134 Y CB 0.607 39.024 38.460 -0.072 0.000 1.273 134 Y HN 0.135 nan 8.280 nan 0.000 0.546 135 K N 1.424 121.895 120.400 0.118 0.000 2.138 135 K HA 0.670 4.990 4.320 0.000 0.000 0.263 135 K C 0.235 176.833 176.600 -0.004 0.000 0.965 135 K CA -0.586 55.734 56.287 0.054 0.000 0.868 135 K CB 1.659 34.176 32.500 0.029 0.000 1.083 135 K HN 0.859 nan 8.250 nan 0.000 0.443 136 G N 0.973 109.692 108.800 -0.135 0.000 2.788 136 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 136 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 136 G C -1.417 173.106 174.900 -0.629 0.000 1.305 136 G CA -0.621 44.129 45.100 -0.583 0.000 1.005 136 G HN 0.508 nan 8.290 nan 0.000 0.496 137 R N -0.469 119.643 120.500 -0.648 0.000 2.561 137 R HA 0.617 4.957 4.340 0.000 0.000 0.297 137 R C -1.589 174.516 176.300 -0.325 0.000 0.969 137 R CA -0.428 55.477 56.100 -0.325 0.000 0.879 137 R CB 2.099 32.353 30.300 -0.076 0.000 1.178 137 R HN 0.332 nan 8.270 nan 0.000 0.445 138 V N 3.026 122.849 119.914 -0.152 0.000 2.628 138 V HA 0.542 4.662 4.120 0.000 0.000 0.306 138 V C -0.231 175.883 176.094 0.032 0.000 1.045 138 V CA -0.656 61.656 62.300 0.021 0.000 0.905 138 V CB 1.925 33.857 31.823 0.182 0.000 0.997 138 V HN 0.987 nan 8.190 nan 0.000 0.436 139 T N 0.428 115.021 114.554 0.065 0.000 2.900 139 T HA 0.936 5.286 4.350 0.000 0.000 0.295 139 T C -0.203 174.517 174.700 0.033 0.000 1.044 139 T CA -0.444 61.661 62.100 0.008 0.000 0.995 139 T CB 2.067 70.926 68.868 -0.014 0.000 1.072 139 T HN 1.347 nan 8.240 nan 0.000 0.473 140 G N -0.221 108.548 108.800 -0.051 0.000 2.489 140 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 140 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 140 G C -1.628 173.231 174.900 -0.067 0.000 1.487 140 G CA -0.961 44.147 45.100 0.014 0.000 0.795 140 G HN 0.698 nan 8.290 nan 0.000 0.513 141 W N 0.888 122.199 121.300 0.019 0.000 3.123 141 W HA 0.464 5.124 4.660 -0.000 0.000 0.383 141 W C 1.369 177.889 176.519 0.002 0.000 1.102 141 W CA 0.150 57.500 57.345 0.009 0.000 1.865 141 W CB 0.996 30.452 29.460 -0.007 0.000 1.111 141 W HN 0.822 nan 8.180 nan 0.000 0.621 142 G N 0.679 109.593 108.800 0.189 0.000 2.553 142 G HA2 0.065 4.025 3.960 0.000 0.000 0.278 142 G HA3 0.065 4.025 3.960 0.000 0.000 0.278 142 G C 0.038 174.997 174.900 0.098 0.000 1.349 142 G CA -0.770 44.404 45.100 0.124 0.000 1.037 142 G HN 0.122 nan 8.290 nan 0.000 0.508 143 N N -0.809 117.938 118.700 0.079 0.000 2.353 143 N HA 0.012 4.752 4.740 0.000 0.000 0.248 143 N C 0.975 176.520 175.510 0.058 0.000 1.240 143 N CA -0.231 52.858 53.050 0.066 0.000 0.862 143 N CB 1.005 39.527 38.487 0.058 0.000 1.086 143 N HN 0.276 nan 8.380 nan 0.000 0.453 144 L N 0.735 121.989 121.223 0.051 0.000 2.567 144 L HA 0.136 4.476 4.340 0.000 0.000 0.225 144 L C 0.934 177.828 176.870 0.040 0.000 1.119 144 L CA 0.377 55.242 54.840 0.041 0.000 0.871 144 L CB -0.473 41.607 42.059 0.035 0.000 1.036 144 L HN 0.586 nan 8.230 nan 0.000 0.459 145 K N 0.385 120.810 120.400 0.042 0.000 2.532 145 K HA 0.433 4.753 4.320 0.000 0.000 0.265 145 K C -0.301 176.325 176.600 0.043 0.000 0.948 145 K CA -0.733 55.578 56.287 0.040 0.000 0.842 145 K CB 1.115 33.636 32.500 0.035 0.000 1.392 145 K HN 0.022 nan 8.250 nan 0.000 0.436 151 Q N 0.923 120.769 119.800 0.077 0.000 2.378 151 Q HA 0.682 5.022 4.340 0.000 0.000 0.276 151 Q C -2.752 173.320 176.000 0.120 0.000 1.083 151 Q CA -1.919 53.946 55.803 0.103 0.000 0.856 151 Q CB 1.466 30.282 28.738 0.130 0.000 1.383 151 Q HN 0.453 nan 8.270 nan 0.000 0.458 152 P HA 0.153 nan 4.420 nan 0.000 0.276 152 P C 0.119 177.578 177.300 0.265 0.000 1.261 152 P CA -0.334 62.851 63.100 0.141 0.000 0.800 152 P CB 0.781 32.509 31.700 0.047 0.000 1.066 153 S N -1.002 114.830 115.700 0.219 0.000 2.503 153 S HA 0.153 4.623 4.470 0.000 0.000 0.215 153 S C 0.769 175.636 174.600 0.444 0.000 1.003 153 S CA -0.079 58.299 58.200 0.296 0.000 0.910 153 S CB -0.262 63.038 63.200 0.166 0.000 0.790 153 S HN 0.409 nan 8.310 nan 0.000 0.514 154 V N 1.287 121.302 119.914 0.168 0.000 2.960 154 V HA 0.665 4.785 4.120 0.000 0.000 0.315 154 V C -0.673 174.947 176.094 -0.790 0.000 1.087 154 V CA -1.478 60.740 62.300 -0.136 0.000 0.982 154 V CB 1.801 33.570 31.823 -0.091 0.000 1.039 154 V HN 0.391 nan 8.190 nan 0.000 0.437 155 L N 4.572 125.075 121.223 -1.200 0.000 2.499 155 L HA 0.336 4.676 4.340 0.000 0.000 0.273 155 L C 0.064 176.566 176.870 -0.614 0.000 1.195 155 L CA 0.844 54.901 54.840 -1.305 0.000 0.882 155 L CB 0.442 41.981 42.059 -0.866 0.000 1.133 155 L HN 0.746 nan 8.230 nan 0.000 0.483 156 Q N 4.015 123.527 119.800 -0.480 0.000 2.245 156 Q HA 0.578 4.919 4.340 0.000 0.000 0.256 156 Q C -1.123 174.770 176.000 -0.178 0.000 0.942 156 Q CA -0.529 55.128 55.803 -0.243 0.000 0.896 156 Q CB 2.126 30.775 28.738 -0.150 0.000 1.272 156 Q HN 0.542 nan 8.270 nan 0.000 0.442 157 V N 1.516 121.356 119.914 -0.123 0.000 2.656 157 V HA 0.664 4.784 4.120 0.000 0.000 0.307 157 V C -0.679 175.391 176.094 -0.039 0.000 1.051 157 V CA -0.833 61.414 62.300 -0.088 0.000 0.893 157 V CB 2.293 34.051 31.823 -0.109 0.000 0.999 157 V HN 0.495 nan 8.190 nan 0.000 0.426 158 V N 3.866 123.772 119.914 -0.013 0.000 2.777 158 V HA 0.567 4.687 4.120 0.000 0.000 0.306 158 V C -1.272 174.837 176.094 0.024 0.000 1.112 158 V CA -0.525 61.792 62.300 0.028 0.000 0.917 158 V CB 2.516 34.378 31.823 0.065 0.000 1.018 158 V HN 0.942 nan 8.190 nan 0.000 0.426 159 N N 6.532 125.267 118.700 0.057 0.000 2.422 159 N HA 0.673 5.413 4.740 0.000 0.000 0.266 159 N C -1.059 174.517 175.510 0.110 0.000 1.007 159 N CA -0.093 52.983 53.050 0.042 0.000 0.941 159 N CB 1.596 40.125 38.487 0.069 0.000 1.115 159 N HN 0.584 nan 8.380 nan 0.000 0.492 160 L N 2.874 124.088 121.223 -0.016 0.000 2.401 160 L HA 0.597 4.938 4.340 0.000 0.000 0.266 160 L C -2.369 174.424 176.870 -0.127 0.000 0.991 160 L CA -2.004 52.754 54.840 -0.137 0.000 0.818 160 L CB 2.934 44.974 42.059 -0.033 0.000 1.321 160 L HN 0.255 nan 8.230 nan 0.000 0.413 161 P HA 0.272 nan 4.420 nan 0.000 0.284 161 P C -0.543 176.712 177.300 -0.076 0.000 1.253 161 P CA -0.287 62.726 63.100 -0.144 0.000 0.800 161 P CB 1.260 32.830 31.700 -0.217 0.000 0.961 162 I N 2.474 123.039 120.570 -0.009 0.000 2.588 162 I HA 0.046 4.216 4.170 0.000 0.000 0.283 162 I C 0.564 176.622 176.117 -0.097 0.000 1.119 162 I CA -0.053 61.207 61.300 -0.067 0.000 1.419 162 I CB 0.653 38.564 38.000 -0.148 0.000 1.394 162 I HN 0.064 nan 8.210 nan 0.000 0.562 163 V N 6.036 125.888 119.914 -0.103 0.000 2.472 163 V HA 0.159 4.279 4.120 0.000 0.000 0.290 163 V C -0.216 175.829 176.094 -0.083 0.000 1.037 163 V CA -0.926 61.315 62.300 -0.099 0.000 0.908 163 V CB 1.472 33.222 31.823 -0.121 0.000 0.985 163 V HN 0.647 nan 8.190 nan 0.000 0.454 164 E N 4.151 124.311 120.200 -0.067 0.000 2.558 164 E HA 0.013 4.363 4.350 0.000 0.000 0.255 164 E C 1.111 177.700 176.600 -0.019 0.000 0.968 164 E CA 0.188 56.558 56.400 -0.050 0.000 0.939 164 E CB 0.031 29.707 29.700 -0.040 0.000 0.921 164 E HN 0.399 nan 8.360 nan 0.000 0.477 165 R N 3.905 124.405 120.500 0.001 0.000 2.133 165 R HA -0.205 4.136 4.340 0.000 0.000 0.245 165 R C -0.730 175.603 176.300 0.056 0.000 1.137 165 R CA 2.000 58.128 56.100 0.047 0.000 0.947 165 R CB -1.581 28.754 30.300 0.058 0.000 0.865 165 R HN 0.483 nan 8.270 nan 0.000 0.437 166 P HA -0.122 nan 4.420 nan 0.000 0.217 166 P C 1.422 178.749 177.300 0.045 0.000 1.148 166 P CA 1.060 64.184 63.100 0.039 0.000 0.828 166 P CB 0.043 31.756 31.700 0.022 0.000 0.783 167 V N -1.056 118.876 119.914 0.030 0.000 2.379 167 V HA -0.223 3.897 4.120 0.000 0.000 0.245 167 V C 2.483 178.608 176.094 0.052 0.000 1.044 167 V CA 1.780 64.097 62.300 0.029 0.000 1.036 167 V CB -1.261 30.563 31.823 0.002 0.000 0.664 167 V HN 0.200 nan 8.190 nan 0.000 0.453 168 c N -0.145 118.486 118.600 0.052 0.000 2.432 168 c HA -0.171 4.399 4.570 0.000 0.000 0.277 168 c C 2.768 177.027 174.090 0.283 0.000 1.249 168 c CA 1.399 57.797 56.329 0.115 0.000 1.725 168 c CB -0.925 41.619 42.510 0.057 0.000 2.028 168 c HN 0.587 nan 8.230 nan 0.000 0.477 169 K N 0.768 121.293 120.400 0.207 0.000 2.063 169 K HA -0.194 4.126 4.320 0.000 0.000 0.208 169 K C 1.210 177.893 176.600 0.138 0.000 1.048 169 K CA 1.939 58.334 56.287 0.179 0.000 0.928 169 K CB -0.267 32.305 32.500 0.120 0.000 0.713 169 K HN 0.376 nan 8.250 nan 0.000 0.442 170 D N -0.008 120.457 120.400 0.109 0.000 2.317 170 D HA -0.073 4.567 4.640 0.000 0.000 0.211 170 D C 1.683 178.040 176.300 0.096 0.000 0.966 170 D CA 0.975 55.024 54.000 0.083 0.000 0.876 170 D CB 0.164 40.999 40.800 0.059 0.000 0.927 170 D HN 0.318 nan 8.370 nan 0.000 0.519 171 S N -1.452 114.328 115.700 0.133 0.000 2.562 171 S HA 0.041 4.511 4.470 0.000 0.000 0.221 171 S C 0.890 175.594 174.600 0.174 0.000 0.975 171 S CA 0.051 58.337 58.200 0.144 0.000 0.918 171 S CB 0.280 63.573 63.200 0.155 0.000 0.772 171 S HN 0.089 nan 8.310 nan 0.000 0.531 172 T N -0.049 114.610 114.554 0.175 0.000 2.853 172 T HA 0.495 4.845 4.350 0.000 0.000 0.311 172 T C -0.204 174.546 174.700 0.083 0.000 1.307 172 T CA -0.805 61.390 62.100 0.158 0.000 1.019 172 T CB 1.271 70.293 68.868 0.257 0.000 1.264 172 T HN -0.003 nan 8.240 nan 0.000 0.497 173 R N 1.741 122.263 120.500 0.037 0.000 2.246 173 R HA 0.275 4.616 4.340 0.000 0.000 0.199 173 R C 0.541 176.807 176.300 -0.057 0.000 0.984 173 R CA -0.055 56.040 56.100 -0.008 0.000 1.015 173 R CB -1.042 29.247 30.300 -0.018 0.000 0.930 173 R HN 0.517 nan 8.270 nan 0.000 0.475 174 I N 2.091 122.601 120.570 -0.100 0.000 2.752 174 I HA -0.050 4.120 4.170 0.000 0.000 0.287 174 I C 1.200 177.226 176.117 -0.152 0.000 1.188 174 I CA 0.178 61.341 61.300 -0.229 0.000 1.427 174 I CB 0.331 38.024 38.000 -0.512 0.000 1.365 174 I HN -0.126 nan 8.210 nan 0.000 0.585 175 R N 6.904 127.306 120.500 -0.164 0.000 2.309 175 R HA 0.291 4.631 4.340 0.000 0.000 0.331 175 R C -0.522 175.729 176.300 -0.083 0.000 1.116 175 R CA -0.309 55.732 56.100 -0.099 0.000 0.970 175 R CB -0.115 30.123 30.300 -0.103 0.000 1.024 175 R HN 0.558 nan 8.270 nan 0.000 0.472 176 I N 3.319 123.883 120.570 -0.011 0.000 2.638 176 I HA 0.084 4.254 4.170 0.000 0.000 0.286 176 I C 0.925 177.083 176.117 0.069 0.000 1.088 176 I CA 0.283 61.618 61.300 0.058 0.000 1.397 176 I CB 1.616 39.706 38.000 0.149 0.000 1.414 176 I HN 0.683 nan 8.210 nan 0.000 0.566 177 T N -0.450 114.165 114.554 0.101 0.000 2.907 177 T HA 0.292 4.642 4.350 0.000 0.000 0.290 177 T C 0.386 175.161 174.700 0.125 0.000 1.066 177 T CA -0.774 61.373 62.100 0.080 0.000 1.012 177 T CB 1.587 70.476 68.868 0.035 0.000 1.184 177 T HN 0.442 nan 8.240 nan 0.000 0.522 178 D N 0.401 120.853 120.400 0.087 0.000 2.263 178 D HA -0.038 4.602 4.640 0.000 0.000 0.208 178 D C 1.257 177.623 176.300 0.110 0.000 0.971 178 D CA 1.047 55.103 54.000 0.094 0.000 0.867 178 D CB -0.359 40.462 40.800 0.034 0.000 0.929 178 D HN 0.672 nan 8.370 nan 0.000 0.492 179 N N -0.675 118.082 118.700 0.096 0.000 2.434 179 N HA 0.079 4.819 4.740 0.000 0.000 0.196 179 N C 0.079 175.740 175.510 0.251 0.000 1.183 179 N CA 0.190 53.309 53.050 0.115 0.000 0.849 179 N CB 0.167 38.672 38.487 0.031 0.000 0.992 179 N HN 0.183 nan 8.380 nan 0.000 0.460 180 M N -0.000 119.783 119.600 0.306 0.000 2.631 180 M HA 0.538 5.018 4.480 0.000 0.000 0.288 180 M C -1.363 175.176 176.300 0.397 0.000 1.260 180 M CA -1.218 54.273 55.300 0.319 0.000 0.842 180 M CB 2.074 34.880 32.600 0.344 0.000 1.743 180 M HN -0.106 nan 8.290 nan 0.000 0.461 181 F N -0.377 119.672 119.950 0.164 0.000 2.668 181 F HA 0.846 5.373 4.527 0.000 0.000 0.309 181 F C -1.235 174.413 175.800 -0.254 0.000 1.117 181 F CA -1.470 56.509 58.000 -0.035 0.000 0.951 181 F CB 0.800 39.703 39.000 -0.162 0.000 1.323 181 F HN 0.946 nan 8.300 nan 0.000 0.451 182 c N 1.914 120.324 118.600 -0.316 0.000 2.614 182 c HA 1.031 5.601 4.570 0.000 0.000 0.320 182 c C -0.471 173.470 174.090 -0.248 0.000 1.200 182 c CA 0.019 55.936 56.329 -0.686 0.000 1.700 182 c CB 0.717 42.343 42.510 -1.472 0.000 2.275 182 c HN 1.603 nan 8.230 nan 0.000 0.492 183 A N 1.725 124.440 122.820 -0.175 0.000 2.486 183 A HA 0.758 5.078 4.320 0.000 0.000 0.300 183 A C -1.557 175.984 177.584 -0.072 0.000 1.048 183 A CA -0.429 51.563 52.037 -0.075 0.000 0.696 183 A CB 0.722 19.730 19.000 0.013 0.000 1.278 183 A HN 0.889 nan 8.150 nan 0.000 0.405 184 Y N 0.873 121.190 120.300 0.029 0.000 2.307 184 Y HA 0.370 4.920 4.550 0.000 0.000 0.324 184 Y C 1.497 177.407 175.900 0.016 0.000 1.238 184 Y CA -0.055 58.058 58.100 0.023 0.000 1.280 184 Y CB 1.376 39.850 38.460 0.024 0.000 1.248 184 Y HN 0.823 nan 8.280 nan 0.000 0.508 185 K N 1.371 121.880 120.400 0.181 0.000 2.217 185 K HA -0.059 4.261 4.320 0.000 0.000 0.202 185 K C -0.046 176.615 176.600 0.102 0.000 1.051 185 K CA 0.399 56.748 56.287 0.104 0.000 0.952 185 K CB -0.030 32.519 32.500 0.081 0.000 0.736 185 K HN 0.540 nan 8.250 nan 0.000 0.453 186 K N 1.131 121.375 120.400 -0.260 0.000 2.346 186 K HA -0.280 4.040 4.320 0.000 0.000 0.287 186 K C -0.548 175.837 176.600 -0.358 0.000 1.492 186 K CA 1.327 57.372 56.287 -0.404 0.000 1.263 186 K CB -0.437 31.637 32.500 -0.711 0.000 0.650 186 K HN 0.192 nan 8.250 nan 0.000 0.370 187 R N 0.078 120.468 120.500 -0.184 0.000 3.084 187 R HA 0.829 5.169 4.340 0.000 0.000 0.234 187 R C 0.026 176.421 176.300 0.159 0.000 1.433 187 R CA -0.719 55.405 56.100 0.040 0.000 1.053 187 R CB 1.803 32.124 30.300 0.036 0.000 1.449 187 R HN 1.069 nan 8.270 nan 0.000 0.505 188 G N 0.523 109.436 108.800 0.189 0.000 2.306 188 G HA2 0.295 4.255 3.960 0.000 0.000 0.340 188 G HA3 0.295 4.255 3.960 0.000 0.000 0.340 188 G C -2.049 172.951 174.900 0.168 0.000 1.630 188 G CA -0.599 44.613 45.100 0.188 0.000 0.937 188 G HN 0.553 nan 8.290 nan 0.000 0.693 189 D N -0.731 119.748 120.400 0.132 0.000 2.755 189 D HA 0.739 5.379 4.640 0.000 0.000 0.277 189 D C 0.278 176.648 176.300 0.117 0.000 1.261 189 D CA 0.662 54.736 54.000 0.124 0.000 0.759 189 D CB 1.424 42.279 40.800 0.091 0.000 1.279 189 D HN 1.179 nan 8.370 nan 0.000 0.420 190 A N -0.147 122.744 122.820 0.118 0.000 2.239 190 A HA 0.822 5.142 4.320 0.000 0.000 0.303 190 A C -0.067 177.556 177.584 0.066 0.000 1.114 190 A CA -0.097 51.999 52.037 0.099 0.000 0.871 190 A CB 0.818 19.869 19.000 0.085 0.000 1.201 190 A HN 0.706 nan 8.150 nan 0.000 0.506 191 c N -1.906 116.734 118.600 0.067 0.000 3.293 191 c HA 0.507 5.077 4.570 0.000 0.000 0.362 191 c C -1.164 172.973 174.090 0.078 0.000 1.539 191 c CA -0.694 55.675 56.329 0.067 0.000 1.201 191 c CB 0.792 43.341 42.510 0.065 0.000 1.770 191 c HN 0.916 nan 8.230 nan 0.000 0.440 192 E N 0.639 120.886 120.200 0.079 0.000 2.442 192 E HA 0.373 4.723 4.350 0.000 0.000 0.262 192 E C 1.009 177.659 176.600 0.084 0.000 1.004 192 E CA 1.224 57.677 56.400 0.088 0.000 0.928 192 E CB 0.088 29.834 29.700 0.076 0.000 0.937 192 E HN 1.468 nan 8.360 nan 0.000 0.446 193 G N 3.270 112.122 108.800 0.087 0.000 2.268 193 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 193 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 193 G C 0.618 175.566 174.900 0.080 0.000 1.010 193 G CA 0.287 45.427 45.100 0.067 0.000 0.618 193 G HN 0.513 nan 8.290 nan 0.000 0.516 194 D N 1.027 121.485 120.400 0.096 0.000 2.333 194 D HA 0.191 4.831 4.640 0.000 0.000 0.208 194 D C 1.468 177.829 176.300 0.102 0.000 0.984 194 D CA 0.767 54.830 54.000 0.105 0.000 0.873 194 D CB 0.042 40.904 40.800 0.104 0.000 0.935 194 D HN 0.388 nan 8.370 nan 0.000 0.521 195 S N -0.518 115.241 115.700 0.098 0.000 2.554 195 S HA 0.263 4.734 4.470 0.000 0.000 0.290 195 S C 1.600 176.217 174.600 0.028 0.000 1.309 195 S CA 0.904 59.154 58.200 0.083 0.000 1.047 195 S CB 0.887 64.133 63.200 0.076 0.000 0.828 195 S HN 0.483 nan 8.310 nan 0.000 0.509 196 G N 1.679 110.505 108.800 0.044 0.000 2.268 196 G HA2 -0.185 3.775 3.960 0.000 0.000 0.240 196 G HA3 -0.185 3.775 3.960 0.000 0.000 0.240 196 G C 0.394 175.372 174.900 0.131 0.000 1.010 196 G CA -0.053 45.083 45.100 0.060 0.000 0.618 196 G HN 1.164 nan 8.290 nan 0.000 0.516 197 G N 1.368 110.259 108.800 0.153 0.000 2.503 197 G HA2 0.588 4.548 3.960 0.000 0.000 0.257 197 G HA3 0.588 4.548 3.960 0.000 0.000 0.257 197 G C -1.910 173.137 174.900 0.245 0.000 1.214 197 G CA -0.243 44.974 45.100 0.196 0.000 0.839 197 G HN 0.351 nan 8.290 nan 0.000 0.559 198 P HA 0.240 nan 4.420 nan 0.000 0.279 198 P C -1.244 176.236 177.300 0.300 0.000 1.239 198 P CA -0.449 62.814 63.100 0.271 0.000 0.789 198 P CB 1.250 33.083 31.700 0.220 0.000 0.933 199 F N 4.939 124.991 119.950 0.169 0.000 2.347 199 F HA 0.398 4.926 4.527 0.001 0.000 0.366 199 F C -0.543 175.320 175.800 0.106 0.000 1.107 199 F CA -0.735 57.313 58.000 0.079 0.000 1.058 199 F CB 0.741 39.699 39.000 -0.071 0.000 1.236 199 F HN 0.184 nan 8.300 nan 0.000 0.456 200 V N 4.523 124.416 119.914 -0.034 0.000 2.919 200 V HA 0.727 4.847 4.120 0.000 0.000 0.316 200 V C -0.749 175.419 176.094 0.123 0.000 1.077 200 V CA -0.902 61.470 62.300 0.120 0.000 0.977 200 V CB 2.115 34.032 31.823 0.157 0.000 1.039 200 V HN 0.814 nan 8.190 nan 0.000 0.441 201 M N 2.426 122.162 119.600 0.226 0.000 2.501 201 M HA 0.526 5.006 4.480 0.000 0.000 0.293 201 M C -0.900 175.337 176.300 -0.106 0.000 1.192 201 M CA -0.582 54.765 55.300 0.080 0.000 0.886 201 M CB 2.720 35.337 32.600 0.029 0.000 1.710 201 M HN 0.817 nan 8.290 nan 0.000 0.457 202 K N 0.992 121.047 120.400 -0.575 0.000 2.201 202 K HA 0.385 4.705 4.320 0.000 0.000 0.278 202 K C 0.191 176.531 176.600 -0.434 0.000 1.027 202 K CA -0.148 55.568 56.287 -0.951 0.000 0.909 202 K CB 1.624 33.261 32.500 -1.439 0.000 1.062 202 K HN 0.726 nan 8.250 nan 0.000 0.465 203 S N 3.307 118.857 115.700 -0.251 0.000 2.215 203 S HA -0.114 4.356 4.470 0.000 0.000 0.153 203 S C 0.647 175.135 174.600 -0.187 0.000 1.352 203 S CA 0.942 59.049 58.200 -0.155 0.000 2.310 203 S CB -0.455 62.764 63.200 0.030 0.000 0.348 203 S HN 1.025 nan 8.310 nan 0.000 0.354 204 N N 1.270 119.957 118.700 -0.020 0.000 2.139 204 N HA -0.403 4.337 4.740 0.000 0.000 0.233 204 N C 0.364 175.864 175.510 -0.017 0.000 1.321 204 N CA 1.160 54.211 53.050 0.001 0.000 0.801 204 N CB -1.678 36.837 38.487 0.046 0.000 1.254 204 N HN 0.778 nan 8.380 nan 0.000 0.625 205 N N -1.114 117.548 118.700 -0.063 0.000 2.828 205 N HA -0.197 4.543 4.740 0.000 0.000 0.248 205 N C -0.961 174.466 175.510 -0.137 0.000 1.044 205 N CA 0.660 53.644 53.050 -0.110 0.000 0.851 205 N CB -0.306 38.147 38.487 -0.056 0.000 1.136 205 N HN 0.503 nan 8.380 nan 0.000 0.572 206 R N -0.391 120.050 120.500 -0.098 0.000 2.536 206 R HA 0.263 4.603 4.340 0.000 0.000 0.279 206 R C -0.720 175.439 176.300 -0.234 0.000 1.001 206 R CA -0.316 55.702 56.100 -0.137 0.000 1.027 206 R CB 0.603 30.779 30.300 -0.207 0.000 1.096 206 R HN 0.082 nan 8.270 nan 0.000 0.502 207 W N 1.660 122.846 121.300 -0.190 0.000 2.351 207 W HA 0.278 4.938 4.660 0.000 0.000 0.311 207 W C -0.484 175.772 176.519 -0.439 0.000 1.168 207 W CA -0.030 57.186 57.345 -0.215 0.000 1.200 207 W CB 0.592 29.889 29.460 -0.272 0.000 1.221 207 W HN 0.398 nan 8.180 nan 0.000 0.519 208 Y N 1.310 121.591 120.300 -0.032 0.000 2.409 208 Y HA 0.214 4.764 4.550 0.000 0.000 0.343 208 Y C 0.106 175.991 175.900 -0.026 0.000 0.973 208 Y CA -1.364 56.698 58.100 -0.062 0.000 1.064 208 Y CB 1.907 40.343 38.460 -0.040 0.000 1.207 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.555 123.416 119.800 0.102 0.000 2.337 209 Q HA 0.206 4.546 4.340 0.000 0.000 0.255 209 Q C -0.023 176.117 176.000 0.233 0.000 0.997 209 Q CA -0.403 55.481 55.803 0.134 0.000 0.925 209 Q CB 0.648 29.429 28.738 0.072 0.000 1.212 209 Q HN 0.756 nan 8.270 nan 0.000 0.436 210 M N 2.070 121.844 119.600 0.290 0.000 2.501 210 M HA 0.285 4.765 4.480 0.000 0.000 0.261 210 M C 0.712 177.204 176.300 0.321 0.000 1.129 210 M CA 0.530 55.970 55.300 0.235 0.000 1.126 210 M CB 0.109 32.790 32.600 0.135 0.000 1.359 210 M HN 0.585 nan 8.290 nan 0.000 0.471 211 G N 0.206 109.274 108.800 0.447 0.000 2.682 211 G HA2 0.721 4.681 3.960 0.000 0.000 0.290 211 G HA3 0.721 4.681 3.960 0.000 0.000 0.290 211 G C -1.580 173.555 174.900 0.391 0.000 1.425 211 G CA -0.632 44.732 45.100 0.441 0.000 0.807 211 G HN 0.122 nan 8.290 nan 0.000 0.482 212 I N 0.517 121.285 120.570 0.330 0.000 2.498 212 I HA 0.288 4.458 4.170 0.000 0.000 0.290 212 I C 0.085 176.348 176.117 0.242 0.000 1.032 212 I CA -1.063 60.410 61.300 0.288 0.000 1.073 212 I CB 2.331 40.454 38.000 0.205 0.000 1.251 212 I HN 0.173 nan 8.210 nan 0.000 0.426 213 V N 4.814 124.863 119.914 0.225 0.000 2.557 213 V HA -0.053 4.067 4.120 0.000 0.000 0.301 213 V C 0.894 176.969 176.094 -0.032 0.000 1.026 213 V CA 0.873 63.133 62.300 -0.067 0.000 1.137 213 V CB 0.926 32.773 31.823 0.041 0.000 0.917 213 V HN 0.986 nan 8.190 nan 0.000 0.484 214 S N 4.694 120.298 115.700 -0.159 0.000 3.148 214 S HA 0.327 4.798 4.470 0.000 0.000 0.246 214 S C -0.066 174.687 174.600 0.255 0.000 1.041 214 S CA 0.119 58.407 58.200 0.146 0.000 0.813 214 S CB 0.496 63.799 63.200 0.172 0.000 0.813 214 S HN 0.902 nan 8.310 nan 0.000 0.546 215 W N -0.471 120.772 121.300 -0.096 0.000 2.881 215 W HA 0.586 5.247 4.660 0.001 0.000 0.380 215 W C -0.458 176.050 176.519 -0.019 0.000 1.170 215 W CA -0.430 56.864 57.345 -0.085 0.000 1.171 215 W CB 0.192 29.569 29.460 -0.138 0.000 1.464 215 W HN 0.477 nan 8.180 nan 0.000 0.574 216 G N 0.242 109.271 108.800 0.381 0.000 2.428 216 G HA2 0.472 4.432 3.960 0.000 0.000 0.304 216 G HA3 0.472 4.432 3.960 0.000 0.000 0.304 216 G C -2.114 172.987 174.900 0.335 0.000 1.303 216 G CA -0.810 44.434 45.100 0.240 0.000 0.825 216 G HN 0.530 nan 8.290 nan 0.000 0.484 220 c N 0.809 119.447 118.600 0.062 0.000 3.359 220 c HA 0.809 5.380 4.570 0.000 0.000 0.194 220 c C 0.193 174.318 174.090 0.059 0.000 1.659 220 c CA -0.544 55.821 56.329 0.060 0.000 1.338 220 c CB -1.495 41.049 42.510 0.058 0.000 2.109 220 c HN 0.590 nan 8.230 nan 0.000 0.518 221 R N 0.418 120.954 120.500 0.060 0.000 3.329 221 R HA 0.135 4.475 4.340 0.000 0.000 0.251 221 R C -2.006 174.328 176.300 0.058 0.000 1.023 221 R CA -0.696 55.438 56.100 0.056 0.000 1.009 221 R CB 0.749 31.084 30.300 0.058 0.000 1.250 221 R HN 0.241 nan 8.270 nan 0.000 0.518 222 D N 0.725 121.157 120.400 0.053 0.000 2.472 222 D HA 0.130 4.770 4.640 0.000 0.000 0.237 222 D C 1.432 177.764 176.300 0.052 0.000 1.141 222 D CA 2.143 56.175 54.000 0.053 0.000 0.875 222 D CB 0.691 41.518 40.800 0.045 0.000 1.192 222 D HN 0.782 nan 8.370 nan 0.000 0.450 223 G N 1.845 110.675 108.800 0.051 0.000 2.175 223 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 223 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 223 G C 0.373 175.306 174.900 0.055 0.000 0.979 223 G CA 0.245 45.374 45.100 0.048 0.000 0.663 223 G HN 0.402 nan 8.290 nan 0.000 0.533 224 K N 1.019 121.453 120.400 0.056 0.000 2.800 224 K HA 0.325 4.645 4.320 0.000 0.000 0.185 224 K C -2.386 174.233 176.600 0.033 0.000 1.082 224 K CA -1.706 54.622 56.287 0.068 0.000 0.978 224 K CB 1.607 34.157 32.500 0.084 0.000 1.364 224 K HN 0.321 nan 8.250 nan 0.000 0.592 225 P HA 0.024 nan 4.420 nan 0.000 0.268 225 P C 0.479 177.657 177.300 -0.203 0.000 1.205 225 P CA -0.031 63.003 63.100 -0.111 0.000 0.771 225 P CB 0.868 32.459 31.700 -0.181 0.000 0.858 226 G N 1.855 110.558 108.800 -0.162 0.000 2.569 226 G HA2 0.395 4.355 3.960 0.000 0.000 0.249 226 G HA3 0.395 4.355 3.960 0.000 0.000 0.249 226 G C -0.960 173.607 174.900 -0.555 0.000 1.216 226 G CA -0.363 44.587 45.100 -0.249 0.000 0.845 226 G HN 0.312 nan 8.290 nan 0.000 0.568 227 F N -0.662 118.739 119.950 -0.916 0.000 2.470 227 F HA 0.613 5.140 4.527 0.000 0.000 0.329 227 F C -0.430 174.648 175.800 -1.203 0.000 1.072 227 F CA -0.293 57.067 58.000 -1.066 0.000 0.989 227 F CB 2.135 40.089 39.000 -1.744 0.000 1.193 227 F HN 0.300 nan 8.300 nan 0.000 0.481 228 Y N -0.494 119.418 120.300 -0.646 0.000 2.512 228 Y HA 0.414 4.964 4.550 0.000 0.000 0.348 228 Y C 0.004 175.636 175.900 -0.447 0.000 0.990 228 Y CA -1.391 56.311 58.100 -0.664 0.000 1.033 228 Y CB 1.678 39.369 38.460 -1.281 0.000 1.259 228 Y HN 0.393 nan 8.280 nan 0.000 0.461 229 T N 2.176 116.725 114.554 -0.008 0.000 2.884 229 T HA -0.003 4.347 4.350 0.000 0.000 0.298 229 T C -0.304 174.548 174.700 0.252 0.000 0.998 229 T CA -0.178 62.005 62.100 0.138 0.000 1.124 229 T CB -0.027 68.939 68.868 0.163 0.000 0.931 229 T HN 0.460 nan 8.240 nan 0.000 0.531 230 H N 4.242 123.463 119.070 0.252 0.000 3.109 230 H HA 0.197 4.753 4.556 0.000 0.000 0.266 230 H C 1.048 176.542 175.328 0.276 0.000 1.334 230 H CA -0.756 55.523 56.048 0.385 0.000 1.456 230 H CB -0.263 29.704 29.762 0.342 0.000 1.587 230 H HN 0.388 nan 8.280 nan 0.000 0.500 231 V N 5.630 125.837 119.914 0.488 0.000 2.282 231 V HA -0.319 3.801 4.120 0.000 0.000 0.249 231 V C 2.214 178.526 176.094 0.364 0.000 1.057 231 V CA 2.107 64.632 62.300 0.375 0.000 1.032 231 V CB -0.948 31.065 31.823 0.318 0.000 0.645 231 V HN 0.590 nan 8.190 nan 0.000 0.447 232 F N 1.079 121.248 119.950 0.366 0.000 2.171 232 F HA -0.138 4.389 4.527 0.000 0.000 0.300 232 F C 2.590 178.460 175.800 0.118 0.000 1.090 232 F CA 1.572 59.710 58.000 0.230 0.000 1.293 232 F CB -0.257 38.880 39.000 0.228 0.000 1.013 232 F HN -0.034 nan 8.300 nan 0.000 0.486 233 R N 0.191 120.687 120.500 -0.006 0.000 2.193 233 R HA -0.051 4.289 4.340 0.000 0.000 0.229 233 R C 1.469 177.703 176.300 -0.109 0.000 1.110 233 R CA 1.037 57.016 56.100 -0.202 0.000 0.988 233 R CB -0.507 29.581 30.300 -0.353 0.000 0.871 233 R HN 0.381 nan 8.270 nan 0.000 0.458 234 L N 0.011 121.235 121.223 0.002 0.000 2.818 234 L HA 0.174 4.515 4.340 0.000 0.000 0.243 234 L C 1.951 178.904 176.870 0.138 0.000 1.185 234 L CA -0.145 54.763 54.840 0.112 0.000 0.988 234 L CB 0.103 42.268 42.059 0.177 0.000 1.292 234 L HN -0.081 nan 8.230 nan 0.000 0.519 235 K N 1.167 121.529 120.400 -0.064 0.000 2.147 235 K HA -0.199 4.121 4.320 0.000 0.000 0.205 235 K C 2.062 178.610 176.600 -0.086 0.000 1.049 235 K CA 1.124 57.349 56.287 -0.103 0.000 0.936 235 K CB 0.266 32.582 32.500 -0.307 0.000 0.722 235 K HN 0.049 nan 8.250 nan 0.000 0.446 236 K N 0.388 120.743 120.400 -0.074 0.000 2.097 236 K HA -0.190 4.130 4.320 0.000 0.000 0.206 236 K C 1.678 178.270 176.600 -0.013 0.000 1.049 236 K CA 1.389 57.646 56.287 -0.051 0.000 0.933 236 K CB -0.638 31.848 32.500 -0.025 0.000 0.717 236 K HN 0.240 nan 8.250 nan 0.000 0.442 237 W N 0.847 122.093 121.300 -0.089 0.000 2.379 237 W HA -0.042 4.618 4.660 0.000 0.000 0.307 237 W C 1.568 177.975 176.519 -0.186 0.000 1.200 237 W CA 1.704 58.969 57.345 -0.134 0.000 1.297 237 W CB -0.239 29.157 29.460 -0.108 0.000 1.140 237 W HN 0.039 nan 8.180 nan 0.000 0.507 238 I N 0.744 121.172 120.570 -0.236 0.000 2.208 238 I HA -0.390 3.781 4.170 0.000 0.000 0.245 238 I C 2.567 178.321 176.117 -0.605 0.000 1.097 238 I CA 1.754 62.730 61.300 -0.540 0.000 1.363 238 I CB -0.724 37.173 38.000 -0.172 0.000 1.051 238 I HN 0.156 nan 8.210 nan 0.000 0.413 239 Q N 1.055 120.628 119.800 -0.380 0.000 2.050 239 Q HA -0.222 4.119 4.340 0.000 0.000 0.202 239 Q C 2.141 177.899 176.000 -0.403 0.000 0.980 239 Q CA 1.569 57.169 55.803 -0.339 0.000 0.840 239 Q CB -0.226 28.392 28.738 -0.201 0.000 0.898 239 Q HN 0.603 nan 8.270 nan 0.000 0.424 240 K N 0.119 120.277 120.400 -0.405 0.000 2.362 240 K HA -0.029 4.291 4.320 0.000 0.000 0.200 240 K C 1.837 178.113 176.600 -0.540 0.000 1.046 240 K CA 1.032 57.089 56.287 -0.382 0.000 0.952 240 K CB -0.030 32.309 32.500 -0.268 0.000 0.753 240 K HN 0.020 nan 8.250 nan 0.000 0.466 241 V N 1.833 121.262 119.914 -0.809 0.000 2.446 241 V HA -0.095 4.026 4.120 0.000 0.000 0.244 241 V C 2.207 177.749 176.094 -0.921 0.000 1.039 241 V CA 1.066 62.772 62.300 -0.990 0.000 1.045 241 V CB -0.235 30.720 31.823 -1.447 0.000 0.681 241 V HN 0.238 nan 8.190 nan 0.000 0.459 242 I N -0.058 119.939 120.570 -0.954 0.000 2.716 242 I HA -0.034 4.136 4.170 0.000 0.000 0.259 242 I C 0.154 176.026 176.117 -0.407 0.000 1.172 242 I CA 1.100 61.893 61.300 -0.846 0.000 1.478 242 I CB -0.077 37.315 38.000 -1.013 0.000 1.104 242 I HN 0.302 nan 8.210 nan 0.000 0.439 243 D N 0.519 120.684 120.400 -0.391 0.000 2.634 243 D HA 0.091 4.731 4.640 0.000 0.000 0.318 243 D C 1.126 177.217 176.300 -0.349 0.000 1.226 243 D CA -0.184 53.656 54.000 -0.267 0.000 0.899 243 D CB 0.628 41.323 40.800 -0.175 0.000 1.025 243 D HN -0.136 nan 8.370 nan 0.000 0.501 244 Q N 0.354 119.829 119.800 -0.541 0.000 2.290 244 Q HA -0.104 4.236 4.340 0.000 0.000 0.211 244 Q C -0.015 175.613 176.000 -0.621 0.000 0.991 244 Q CA 1.315 56.687 55.803 -0.718 0.000 0.893 244 Q CB -0.067 28.053 28.738 -1.031 0.000 0.913 244 Q HN 0.532 nan 8.270 nan 0.000 0.428 245 F N 0.000 119.923 119.950 -0.046 0.000 2.286 245 F HA 0.000 4.527 4.527 0.000 0.000 0.279 245 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 245 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574