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 3obi_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHQYVLTLSC PDRAGIVSAV STFLFENGQN ILDAQQYNDT ESGHFFXRVV DATA SEQUENCE FNAAAKVIPL ASLRTGFGVI AAKFTXGWHX RDRETRRKVX LLVSQSDHCL DATA SEQUENCE ADILYRWRVG DLHXIPTAIV SNHPRETFSG FDFGDIPFYH FPVNKDTRRQ DATA SEQUENCE QEAAITALIA QTHTDLVVLA RYXQILSDEX SARLAGRCIN IHHSFLPGFK DATA SEQUENCE GAKPYHQAFD RGVKLIGATA HYVTSALDEG PIIDQDVERI SHRDTPADLV DATA SEQUENCE RKGRDIERRV LSRALHYHLD DRVILNGRKT VVFTD 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.230 175.328 -0.163 0.000 0.993 3 H CA 0.000 55.952 56.048 -0.159 0.000 1.023 3 H CB 0.000 29.722 29.762 -0.067 0.000 1.292 4 H N 1.829 120.859 119.070 -0.066 0.000 2.690 4 H HA 0.186 4.743 4.556 0.002 0.000 0.365 4 H C 0.308 175.355 175.328 -0.469 0.000 1.142 4 H CA 0.067 55.929 56.048 -0.310 0.000 1.417 4 H CB 1.432 30.920 29.762 -0.456 0.000 1.446 4 H HN 0.355 nan 8.280 nan 0.000 0.599 5 Q N 1.833 121.407 119.800 -0.378 0.000 2.274 5 Q HA 0.314 4.656 4.340 0.002 0.000 0.260 5 Q C -1.223 174.355 176.000 -0.704 0.000 0.974 5 Q CA -0.684 54.869 55.803 -0.418 0.000 0.876 5 Q CB 1.790 30.406 28.738 -0.204 0.000 1.297 5 Q HN 0.521 nan 8.270 nan 0.000 0.446 6 Y N -0.318 119.681 120.300 -0.502 0.000 2.562 6 Y HA 0.628 5.180 4.550 0.002 0.000 0.343 6 Y C -0.441 175.090 175.900 -0.614 0.000 1.025 6 Y CA -1.013 56.694 58.100 -0.655 0.000 1.082 6 Y CB 1.822 39.644 38.460 -1.064 0.000 1.264 6 Y HN 0.353 nan 8.280 nan 0.000 0.478 7 V N 3.943 123.780 119.914 -0.129 0.000 2.709 7 V HA 0.700 4.822 4.120 0.002 0.000 0.308 7 V C -1.891 174.277 176.094 0.124 0.000 1.062 7 V CA -0.762 61.546 62.300 0.014 0.000 0.901 7 V CB 1.842 33.686 31.823 0.035 0.000 1.003 7 V HN 0.655 nan 8.190 nan 0.000 0.425 8 L N 6.295 127.642 121.223 0.208 0.000 2.362 8 L HA 0.960 5.301 4.340 0.002 0.000 0.275 8 L C -0.177 176.795 176.870 0.170 0.000 0.998 8 L CA 0.368 55.314 54.840 0.177 0.000 0.820 8 L CB 2.348 44.467 42.059 0.099 0.000 1.270 8 L HN 0.903 nan 8.230 nan 0.000 0.415 9 T N 3.074 117.754 114.554 0.210 0.000 2.893 9 T HA 0.842 5.194 4.350 0.002 0.000 0.291 9 T C -0.750 174.122 174.700 0.287 0.000 1.028 9 T CA -0.685 61.561 62.100 0.243 0.000 0.995 9 T CB 1.614 70.623 68.868 0.236 0.000 1.051 9 T HN 0.937 nan 8.240 nan 0.000 0.470 10 L N -1.074 120.321 121.223 0.288 0.000 2.582 10 L HA 0.943 5.284 4.340 0.002 0.000 0.257 10 L C -0.816 176.176 176.870 0.203 0.000 0.974 10 L CA -0.912 54.100 54.840 0.287 0.000 0.851 10 L CB 1.865 44.103 42.059 0.298 0.000 1.424 10 L HN 0.981 nan 8.230 nan 0.000 0.412 11 S N 0.237 116.004 115.700 0.113 0.000 2.549 11 S HA 0.994 5.466 4.470 0.002 0.000 0.280 11 S C -0.436 174.148 174.600 -0.027 0.000 1.109 11 S CA -0.095 58.015 58.200 -0.150 0.000 0.905 11 S CB 1.313 64.332 63.200 -0.301 0.000 1.081 11 S HN 2.118 nan 8.310 nan 0.000 0.477 12 C N -1.529 117.744 119.300 -0.044 0.000 3.275 12 C HA 0.779 5.240 4.460 0.002 0.000 0.340 12 C C -3.335 171.735 174.990 0.133 0.000 1.366 12 C CA -1.710 57.370 59.018 0.102 0.000 1.227 12 C CB 0.302 28.118 27.740 0.127 0.000 1.512 12 C HN 0.652 nan 8.230 nan 0.000 0.461 13 P HA 0.196 nan 4.420 nan 0.000 0.265 13 P C -0.590 176.683 177.300 -0.045 0.000 1.193 13 P CA 0.725 63.766 63.100 -0.097 0.000 0.765 13 P CB 0.322 31.981 31.700 -0.069 0.000 0.823 14 D N 2.517 122.863 120.400 -0.090 0.000 2.455 14 D HA 0.177 4.818 4.640 0.002 0.000 0.241 14 D C 0.061 176.327 176.300 -0.057 0.000 1.138 14 D CA 0.562 54.541 54.000 -0.035 0.000 0.877 14 D CB 0.356 41.155 40.800 -0.001 0.000 1.187 14 D HN 0.202 nan 8.370 nan 0.000 0.451 15 R N 1.998 122.450 120.500 -0.079 0.000 2.663 15 R HA 0.621 4.963 4.340 0.002 0.000 0.267 15 R C -1.501 174.749 176.300 -0.083 0.000 1.038 15 R CA -0.878 55.199 56.100 -0.039 0.000 0.886 15 R CB 0.973 31.305 30.300 0.053 0.000 1.249 15 R HN 0.435 nan 8.270 nan 0.000 0.463 16 A N 0.878 123.668 122.820 -0.050 0.000 2.445 16 A HA 0.475 4.796 4.320 0.002 0.000 0.242 16 A C 1.057 178.630 177.584 -0.019 0.000 1.075 16 A CA 0.695 52.694 52.037 -0.064 0.000 0.777 16 A CB 0.020 18.997 19.000 -0.038 0.000 1.013 16 A HN 1.487 nan 8.150 nan 0.000 0.493 17 G N 0.952 109.706 108.800 -0.076 0.000 2.143 17 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 17 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 17 G C 0.646 175.462 174.900 -0.140 0.000 0.991 17 G CA 0.555 45.629 45.100 -0.044 0.000 0.689 17 G HN 0.684 nan 8.290 nan 0.000 0.522 18 I N -0.229 120.140 120.570 -0.336 0.000 2.202 18 I HA -0.164 4.008 4.170 0.002 0.000 0.242 18 I C 2.755 178.645 176.117 -0.378 0.000 1.091 18 I CA 1.539 62.474 61.300 -0.608 0.000 1.368 18 I CB -0.463 37.135 38.000 -0.669 0.000 1.058 18 I HN 0.182 nan 8.210 nan 0.000 0.410 19 V N -0.091 119.681 119.914 -0.236 0.000 2.295 19 V HA -0.306 3.815 4.120 0.002 0.000 0.246 19 V C 2.605 178.662 176.094 -0.061 0.000 1.049 19 V CA 2.199 64.461 62.300 -0.063 0.000 1.024 19 V CB -0.744 31.093 31.823 0.024 0.000 0.648 19 V HN 0.465 nan 8.190 nan 0.000 0.447 20 S N -0.047 115.610 115.700 -0.072 0.000 2.365 20 S HA -0.260 4.211 4.470 0.002 0.000 0.225 20 S C 2.136 176.724 174.600 -0.020 0.000 1.039 20 S CA 1.945 60.127 58.200 -0.032 0.000 1.033 20 S CB -0.407 62.781 63.200 -0.019 0.000 0.887 20 S HN 0.636 nan 8.310 nan 0.000 0.447 21 A N 0.607 123.377 122.820 -0.082 0.000 1.877 21 A HA -0.007 4.315 4.320 0.002 0.000 0.216 21 A C 2.377 179.950 177.584 -0.018 0.000 1.186 21 A CA 1.885 53.879 52.037 -0.072 0.000 0.620 21 A CB -1.060 17.790 19.000 -0.250 0.000 0.822 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 V N 0.924 120.808 119.914 -0.049 0.000 2.270 22 V HA -0.224 3.897 4.120 0.002 0.000 0.245 22 V C 3.010 179.182 176.094 0.130 0.000 1.043 22 V CA 2.392 64.758 62.300 0.110 0.000 1.014 22 V CB -1.005 30.867 31.823 0.081 0.000 0.645 22 V HN 0.798 nan 8.190 nan 0.000 0.447 23 S N -0.464 115.272 115.700 0.061 0.000 2.402 23 S HA -0.207 4.264 4.470 0.002 0.000 0.229 23 S C 1.913 176.577 174.600 0.107 0.000 1.021 23 S CA 1.839 60.070 58.200 0.051 0.000 0.974 23 S CB -0.808 62.400 63.200 0.013 0.000 0.800 23 S HN 0.568 nan 8.310 nan 0.000 0.484 24 T N 1.782 116.411 114.554 0.126 0.000 2.777 24 T HA 0.028 4.380 4.350 0.002 0.000 0.266 24 T C 1.248 176.041 174.700 0.155 0.000 1.040 24 T CA 1.313 63.522 62.100 0.182 0.000 1.141 24 T CB -0.593 68.359 68.868 0.139 0.000 0.868 24 T HN 0.480 nan 8.240 nan 0.000 0.444 25 F N 1.905 121.870 119.950 0.025 0.000 2.069 25 F HA -0.102 4.426 4.527 0.002 0.000 0.298 25 F C 1.901 177.675 175.800 -0.042 0.000 1.113 25 F CA 1.317 59.316 58.000 -0.002 0.000 1.214 25 F CB -0.484 38.541 39.000 0.042 0.000 0.978 25 F HN 0.042 nan 8.300 nan 0.000 0.474 26 L N -1.005 120.190 121.223 -0.046 0.000 2.046 26 L HA -0.204 4.138 4.340 0.002 0.000 0.208 26 L C 2.422 179.198 176.870 -0.156 0.000 1.077 26 L CA 1.341 56.037 54.840 -0.240 0.000 0.747 26 L CB -0.958 40.939 42.059 -0.270 0.000 0.896 26 L HN 0.268 nan 8.230 nan 0.000 0.432 27 F N 1.376 121.220 119.950 -0.177 0.000 2.075 27 F HA -0.200 4.329 4.527 0.003 0.000 0.297 27 F C 2.416 178.127 175.800 -0.148 0.000 1.113 27 F CA 1.668 59.592 58.000 -0.127 0.000 1.218 27 F CB -0.430 38.524 39.000 -0.077 0.000 0.984 27 F HN 0.045 nan 8.300 nan 0.000 0.472 28 E N -0.245 119.690 120.200 -0.442 0.000 2.265 28 E HA -0.189 4.162 4.350 0.002 0.000 0.196 28 E C 0.978 177.318 176.600 -0.433 0.000 0.996 28 E CA 0.942 57.029 56.400 -0.521 0.000 0.832 28 E CB -0.347 29.160 29.700 -0.322 0.000 0.756 28 E HN 0.527 nan 8.360 nan 0.000 0.491 29 N N 0.128 118.548 118.700 -0.466 0.000 2.295 29 N HA 0.032 4.773 4.740 0.002 0.000 0.221 29 N C 0.431 175.791 175.510 -0.250 0.000 1.129 29 N CA 0.518 53.315 53.050 -0.421 0.000 0.836 29 N CB 1.192 39.264 38.487 -0.691 0.000 1.040 29 N HN 0.170 nan 8.380 nan 0.000 0.494 30 G N 1.261 109.932 108.800 -0.215 0.000 2.225 30 G HA2 -0.243 3.718 3.960 0.002 0.000 0.267 30 G HA3 -0.243 3.718 3.960 0.002 0.000 0.267 30 G C 0.010 174.902 174.900 -0.014 0.000 1.024 30 G CA 0.288 45.326 45.100 -0.102 0.000 0.784 30 G HN 0.265 nan 8.290 nan 0.000 0.507 31 Q N -0.734 119.060 119.800 -0.009 0.000 2.241 31 Q HA 0.622 4.963 4.340 0.002 0.000 0.262 31 Q C -0.316 175.747 176.000 0.105 0.000 1.014 31 Q CA -0.976 54.877 55.803 0.084 0.000 0.885 31 Q CB 1.609 30.368 28.738 0.035 0.000 1.311 31 Q HN 0.281 nan 8.270 nan 0.000 0.461 32 N N 0.388 119.182 118.700 0.156 0.000 2.346 32 N HA 0.388 5.129 4.740 0.002 0.000 0.289 32 N C -1.172 174.435 175.510 0.161 0.000 1.027 32 N CA -0.392 52.732 53.050 0.122 0.000 0.864 32 N CB 1.000 39.536 38.487 0.080 0.000 1.370 32 N HN 0.486 nan 8.380 nan 0.000 0.481 33 I N 4.389 125.025 120.570 0.110 0.000 2.533 33 I HA 0.037 4.208 4.170 0.002 0.000 0.284 33 I C 1.145 177.316 176.117 0.091 0.000 1.109 33 I CA -0.055 61.318 61.300 0.122 0.000 1.412 33 I CB 0.731 38.771 38.000 0.066 0.000 1.396 33 I HN 0.538 nan 8.210 nan 0.000 0.543 34 L N 4.878 126.164 121.223 0.105 0.000 2.200 34 L HA 0.161 4.502 4.340 0.002 0.000 0.200 34 L C 0.367 177.262 176.870 0.041 0.000 1.072 34 L CA 0.641 55.517 54.840 0.060 0.000 0.787 34 L CB -0.001 42.090 42.059 0.053 0.000 0.957 34 L HN 0.711 nan 8.230 nan 0.000 0.459 35 D N -0.735 119.693 120.400 0.046 0.000 2.803 35 D HA 0.537 5.178 4.640 0.002 0.000 0.218 35 D C -1.342 174.963 176.300 0.009 0.000 1.245 35 D CA -0.407 53.604 54.000 0.018 0.000 0.821 35 D CB 2.869 43.675 40.800 0.009 0.000 1.626 35 D HN -0.033 nan 8.370 nan 0.000 0.487 36 A N 1.245 124.045 122.820 -0.033 0.000 2.594 36 A HA 0.625 4.946 4.320 0.002 0.000 0.295 36 A C -1.691 175.795 177.584 -0.164 0.000 1.071 36 A CA -0.757 51.236 52.037 -0.074 0.000 0.685 36 A CB 2.161 21.148 19.000 -0.021 0.000 1.285 36 A HN 0.421 nan 8.150 nan 0.000 0.405 37 Q N 0.148 119.755 119.800 -0.323 0.000 2.359 37 Q HA 0.685 5.027 4.340 0.002 0.000 0.274 37 Q C -1.435 174.266 176.000 -0.497 0.000 1.074 37 Q CA -0.324 55.159 55.803 -0.534 0.000 0.810 37 Q CB 2.347 30.386 28.738 -1.165 0.000 1.342 37 Q HN 0.663 nan 8.270 nan 0.000 0.427 38 Q N 0.997 120.663 119.800 -0.224 0.000 2.359 38 Q HA 0.709 5.050 4.340 0.002 0.000 0.274 38 Q C -1.833 174.208 176.000 0.068 0.000 1.074 38 Q CA -0.796 54.950 55.803 -0.094 0.000 0.810 38 Q CB 2.674 31.422 28.738 0.017 0.000 1.342 38 Q HN 0.631 nan 8.270 nan 0.000 0.427 39 Y N 1.219 121.414 120.300 -0.173 0.000 2.441 39 Y HA 0.541 5.092 4.550 0.002 0.000 0.334 39 Y C -1.751 174.066 175.900 -0.139 0.000 1.061 39 Y CA -0.868 57.212 58.100 -0.034 0.000 1.032 39 Y CB 1.645 40.186 38.460 0.134 0.000 1.266 39 Y HN 0.677 nan 8.280 nan 0.000 0.441 40 N N 4.805 123.069 118.700 -0.727 0.000 2.501 40 N HA 0.125 4.866 4.740 0.002 0.000 0.245 40 N C -1.509 173.546 175.510 -0.759 0.000 0.974 40 N CA -0.250 52.582 53.050 -0.363 0.000 0.941 40 N CB 0.847 39.390 38.487 0.094 0.000 1.122 40 N HN 0.763 nan 8.380 nan 0.000 0.507 41 D N 2.539 122.694 120.400 -0.409 0.000 2.402 41 D HA 0.026 4.668 4.640 0.002 0.000 0.235 41 D C 1.134 177.457 176.300 0.038 0.000 1.226 41 D CA -0.049 53.895 54.000 -0.094 0.000 0.918 41 D CB 0.480 41.477 40.800 0.328 0.000 1.043 41 D HN 0.608 nan 8.370 nan 0.000 0.506 42 T N 0.575 115.130 114.554 0.002 0.000 3.072 42 T HA -0.106 4.245 4.350 0.002 0.000 0.266 42 T C 1.460 176.195 174.700 0.059 0.000 1.127 42 T CA 0.627 62.747 62.100 0.032 0.000 1.107 42 T CB 0.224 69.107 68.868 0.025 0.000 0.910 42 T HN 0.236 nan 8.240 nan 0.000 0.513 43 E N 2.050 122.303 120.200 0.089 0.000 2.086 43 E HA -0.023 4.328 4.350 0.002 0.000 0.190 43 E C 2.339 179.007 176.600 0.112 0.000 0.975 43 E CA 1.144 57.598 56.400 0.090 0.000 0.813 43 E CB -0.111 29.644 29.700 0.093 0.000 0.768 43 E HN 0.683 nan 8.360 nan 0.000 0.457 44 S N -1.290 114.514 115.700 0.174 0.000 2.528 44 S HA 0.159 4.631 4.470 0.002 0.000 0.219 44 S C 1.533 176.256 174.600 0.206 0.000 0.985 44 S CA 0.414 58.772 58.200 0.264 0.000 0.914 44 S CB 0.222 63.660 63.200 0.396 0.000 0.776 44 S HN 0.413 nan 8.310 nan 0.000 0.526 45 G N 0.957 109.804 108.800 0.078 0.000 2.246 45 G HA2 -0.213 3.749 3.960 0.002 0.000 0.273 45 G HA3 -0.213 3.749 3.960 0.002 0.000 0.273 45 G C -0.293 174.418 174.900 -0.315 0.000 1.055 45 G CA 0.327 45.369 45.100 -0.097 0.000 0.851 45 G HN 0.755 nan 8.290 nan 0.000 0.500 46 H N -1.806 117.325 119.070 0.100 0.000 2.690 46 H HA 0.700 5.257 4.556 0.002 0.000 0.368 46 H C -0.682 174.656 175.328 0.015 0.000 1.150 46 H CA -0.775 55.283 56.048 0.017 0.000 1.174 46 H CB 1.643 31.387 29.762 -0.030 0.000 1.684 46 H HN 0.192 nan 8.280 nan 0.000 0.538 47 F N 2.344 122.165 119.950 -0.214 0.000 2.480 47 F HA 0.558 5.086 4.527 0.002 0.000 0.329 47 F C -1.424 174.146 175.800 -0.384 0.000 1.091 47 F CA -0.688 57.227 58.000 -0.143 0.000 0.972 47 F CB 0.638 39.595 39.000 -0.071 0.000 1.150 47 F HN 0.405 nan 8.300 nan 0.000 0.467 51 V N 5.302 125.263 119.914 0.079 0.000 2.623 51 V HA 0.627 4.748 4.120 0.002 0.000 0.304 51 V C -1.405 174.829 176.094 0.233 0.000 1.054 51 V CA -0.456 61.920 62.300 0.127 0.000 0.882 51 V CB 2.133 34.031 31.823 0.126 0.000 1.002 51 V HN 0.536 nan 8.190 nan 0.000 0.424 52 V N 8.261 128.287 119.914 0.187 0.000 2.435 52 V HA 0.729 4.850 4.120 0.002 0.000 0.290 52 V C -0.287 175.957 176.094 0.250 0.000 1.030 52 V CA -0.288 62.093 62.300 0.135 0.000 0.881 52 V CB 1.243 33.093 31.823 0.046 0.000 0.983 52 V HN 0.914 nan 8.190 nan 0.000 0.445 53 F N 3.037 123.043 119.950 0.094 0.000 2.685 53 F HA 0.894 5.422 4.527 0.002 0.000 0.315 53 F C -0.801 175.091 175.800 0.154 0.000 1.126 53 F CA -1.068 56.996 58.000 0.106 0.000 0.950 53 F CB 1.814 40.881 39.000 0.111 0.000 1.360 53 F HN 0.501 nan 8.300 nan 0.000 0.469 54 N N 0.696 119.589 118.700 0.323 0.000 2.853 54 N HA 0.659 5.401 4.740 0.002 0.000 0.258 54 N C -1.644 174.030 175.510 0.274 0.000 1.444 54 N CA -0.601 52.583 53.050 0.224 0.000 0.837 54 N CB 1.235 39.750 38.487 0.046 0.000 1.489 54 N HN 1.067 nan 8.380 nan 0.000 0.529 55 A N -0.763 122.183 122.820 0.210 0.000 2.477 55 A HA 0.628 4.949 4.320 0.002 0.000 0.246 55 A C 0.741 178.315 177.584 -0.016 0.000 1.078 55 A CA 0.394 52.517 52.037 0.144 0.000 0.770 55 A CB -0.366 18.757 19.000 0.206 0.000 1.011 55 A HN 1.020 nan 8.150 nan 0.000 0.494 56 A N 2.123 124.957 122.820 0.024 0.000 2.284 56 A HA 0.596 4.918 4.320 0.002 0.000 0.219 56 A C 1.968 179.555 177.584 0.004 0.000 2.353 56 A CA 0.959 52.993 52.037 -0.004 0.000 1.164 56 A CB -0.884 18.138 19.000 0.037 0.000 1.293 56 A HN 1.576 nan 8.150 nan 0.000 0.586 57 A N -0.753 122.074 122.820 0.012 0.000 2.044 57 A HA 0.304 4.625 4.320 0.002 0.000 0.213 57 A C 0.809 178.395 177.584 0.005 0.000 1.169 57 A CA 0.604 52.643 52.037 0.003 0.000 0.724 57 A CB -0.038 18.951 19.000 -0.017 0.000 0.840 57 A HN 0.426 nan 8.150 nan 0.000 0.463 58 K N 0.128 120.531 120.400 0.005 0.000 2.376 58 K HA 0.537 4.859 4.320 0.002 0.000 0.257 58 K C -1.510 175.123 176.600 0.056 0.000 0.939 58 K CA -0.545 55.749 56.287 0.011 0.000 0.809 58 K CB 2.760 35.240 32.500 -0.033 0.000 1.121 58 K HN -0.070 nan 8.250 nan 0.000 0.425 59 V N 5.461 125.423 119.914 0.080 0.000 2.322 59 V HA 0.241 4.363 4.120 0.002 0.000 0.258 59 V C -0.015 176.136 176.094 0.095 0.000 1.074 59 V CA -0.374 62.002 62.300 0.127 0.000 0.909 59 V CB -0.281 31.622 31.823 0.133 0.000 1.090 59 V HN 0.641 nan 8.190 nan 0.000 0.486 60 I N 7.232 127.859 120.570 0.095 0.000 2.336 60 I HA 0.387 4.558 4.170 0.002 0.000 0.292 60 I C -2.014 174.142 176.117 0.066 0.000 0.991 60 I CA -1.981 59.352 61.300 0.056 0.000 1.227 60 I CB 2.008 40.018 38.000 0.016 0.000 1.366 60 I HN 0.392 nan 8.210 nan 0.000 0.466 61 P HA 0.020 nan 4.420 nan 0.000 0.269 61 P C 0.585 177.887 177.300 0.004 0.000 1.215 61 P CA -0.485 62.658 63.100 0.072 0.000 0.780 61 P CB 0.785 32.528 31.700 0.072 0.000 0.898 62 L N 2.974 124.183 121.223 -0.022 0.000 2.013 62 L HA -0.234 4.108 4.340 0.002 0.000 0.212 62 L C 2.164 179.041 176.870 0.012 0.000 1.073 62 L CA 2.571 57.355 54.840 -0.094 0.000 0.753 62 L CB -1.705 40.349 42.059 -0.008 0.000 0.890 62 L HN 0.472 nan 8.230 nan 0.000 0.432 63 A N -1.450 121.396 122.820 0.045 0.000 1.948 63 A HA -0.242 4.080 4.320 0.002 0.000 0.220 63 A C 2.364 180.002 177.584 0.089 0.000 1.177 63 A CA 2.311 54.388 52.037 0.066 0.000 0.636 63 A CB -0.989 18.046 19.000 0.057 0.000 0.815 63 A HN 0.603 nan 8.150 nan 0.000 0.449 64 S N -0.354 115.394 115.700 0.079 0.000 2.387 64 S HA 0.019 4.490 4.470 0.002 0.000 0.226 64 S C 1.795 176.484 174.600 0.148 0.000 1.026 64 S CA 1.149 59.405 58.200 0.094 0.000 0.972 64 S CB -0.374 62.865 63.200 0.066 0.000 0.814 64 S HN 0.504 nan 8.310 nan 0.000 0.477 65 L N 1.081 122.391 121.223 0.145 0.000 2.027 65 L HA -0.083 4.258 4.340 0.002 0.000 0.206 65 L C 2.768 179.834 176.870 0.327 0.000 1.074 65 L CA 1.245 56.243 54.840 0.263 0.000 0.745 65 L CB -0.449 41.714 42.059 0.174 0.000 0.898 65 L HN 0.209 nan 8.230 nan 0.000 0.433 66 R N -0.548 120.114 120.500 0.270 0.000 2.094 66 R HA -0.172 4.170 4.340 0.002 0.000 0.239 66 R C 2.308 178.826 176.300 0.364 0.000 1.137 66 R CA 2.147 58.494 56.100 0.412 0.000 0.943 66 R CB -0.780 29.702 30.300 0.304 0.000 0.850 66 R HN 0.345 nan 8.270 nan 0.000 0.433 67 T N -0.242 114.454 114.554 0.237 0.000 2.684 67 T HA -0.149 4.202 4.350 0.002 0.000 0.267 67 T C 1.855 176.637 174.700 0.137 0.000 1.036 67 T CA 1.536 63.739 62.100 0.172 0.000 1.148 67 T CB -0.652 68.292 68.868 0.126 0.000 0.863 67 T HN 0.570 nan 8.240 nan 0.000 0.436 68 G N 0.599 109.518 108.800 0.199 0.000 2.459 68 G HA2 -0.209 3.753 3.960 0.002 0.000 0.217 68 G HA3 -0.209 3.753 3.960 0.002 0.000 0.217 68 G C 1.370 176.215 174.900 -0.091 0.000 1.183 68 G CA 0.590 45.846 45.100 0.261 0.000 0.776 68 G HN 0.460 nan 8.290 nan 0.000 0.552 69 F N 2.511 122.115 119.950 -0.576 0.000 2.216 69 F HA 0.040 4.568 4.527 0.002 0.000 0.300 69 F C 2.606 177.894 175.800 -0.852 0.000 1.085 69 F CA 1.268 58.543 58.000 -1.209 0.000 1.326 69 F CB -0.385 37.899 39.000 -1.193 0.000 1.027 69 F HN 0.132 nan 8.300 nan 0.000 0.497 70 G N -0.184 108.367 108.800 -0.416 0.000 2.485 70 G HA2 -0.252 3.709 3.960 0.002 0.000 0.221 70 G HA3 -0.252 3.709 3.960 0.002 0.000 0.221 70 G C 1.739 176.477 174.900 -0.271 0.000 1.115 70 G CA 1.264 46.249 45.100 -0.192 0.000 0.751 70 G HN 0.349 nan 8.290 nan 0.000 0.567 71 V N 0.981 120.724 119.914 -0.285 0.000 2.307 71 V HA -0.135 3.987 4.120 0.002 0.000 0.245 71 V C 2.758 178.664 176.094 -0.314 0.000 1.045 71 V CA 1.542 63.711 62.300 -0.219 0.000 1.024 71 V CB -0.349 31.395 31.823 -0.133 0.000 0.651 71 V HN 0.409 nan 8.190 nan 0.000 0.449 72 I N 0.430 120.666 120.570 -0.556 0.000 2.252 72 I HA -0.196 3.976 4.170 0.002 0.000 0.245 72 I C 2.680 178.479 176.117 -0.531 0.000 1.102 72 I CA 1.389 62.358 61.300 -0.552 0.000 1.385 72 I CB -0.598 36.864 38.000 -0.898 0.000 1.064 72 I HN 0.286 nan 8.210 nan 0.000 0.414 73 A N 0.874 123.147 122.820 -0.913 0.000 1.933 73 A HA -0.165 4.157 4.320 0.002 0.000 0.218 73 A C 2.547 180.020 177.584 -0.186 0.000 1.175 73 A CA 1.862 53.526 52.037 -0.622 0.000 0.628 73 A CB -0.749 17.648 19.000 -1.006 0.000 0.814 73 A HN 0.433 nan 8.150 nan 0.000 0.444 74 A N 0.090 122.818 122.820 -0.154 0.000 1.858 74 A HA -0.189 4.133 4.320 0.002 0.000 0.216 74 A C 2.144 179.685 177.584 -0.070 0.000 1.190 74 A CA 2.091 54.096 52.037 -0.054 0.000 0.617 74 A CB -0.563 18.407 19.000 -0.049 0.000 0.827 74 A HN 0.578 nan 8.150 nan 0.000 0.443 75 K N -1.425 118.905 120.400 -0.117 0.000 2.044 75 K HA -0.169 4.152 4.320 0.002 0.000 0.210 75 K C 1.177 177.611 176.600 -0.277 0.000 1.049 75 K CA 1.925 58.090 56.287 -0.203 0.000 0.927 75 K CB -0.326 32.020 32.500 -0.257 0.000 0.713 75 K HN 0.401 nan 8.250 nan 0.000 0.443 76 F N 1.639 121.498 119.950 -0.152 0.000 2.773 76 F HA 0.097 4.625 4.527 0.002 0.000 0.304 76 F C 0.385 176.146 175.800 -0.066 0.000 1.129 76 F CA 0.418 58.348 58.000 -0.117 0.000 1.378 76 F CB -0.106 38.809 39.000 -0.141 0.000 1.095 76 F HN 0.017 nan 8.300 nan 0.000 0.565 80 W N 2.298 123.680 121.300 0.135 0.000 3.074 80 W HA 0.846 5.507 4.660 0.001 0.000 0.332 80 W C -1.803 174.838 176.519 0.203 0.000 1.253 80 W CA -1.160 56.288 57.345 0.172 0.000 1.180 80 W CB 1.148 30.751 29.460 0.239 0.000 1.445 80 W HN 0.807 nan 8.180 nan 0.000 0.573 84 D N 0.924 121.395 120.400 0.119 0.000 2.348 84 D HA 0.122 4.763 4.640 0.002 0.000 0.253 84 D C 0.711 176.944 176.300 -0.112 0.000 1.161 84 D CA -0.159 53.820 54.000 -0.034 0.000 0.876 84 D CB 1.091 41.814 40.800 -0.128 0.000 1.160 84 D HN 0.440 nan 8.370 nan 0.000 0.459 85 R N 2.658 123.052 120.500 -0.177 0.000 2.139 85 R HA -0.138 4.203 4.340 0.002 0.000 0.243 85 R C 1.132 177.358 176.300 -0.124 0.000 1.145 85 R CA 0.948 56.975 56.100 -0.122 0.000 0.976 85 R CB 0.090 30.309 30.300 -0.135 0.000 0.866 85 R HN 0.586 nan 8.270 nan 0.000 0.449 86 E N 0.069 120.150 120.200 -0.198 0.000 2.482 86 E HA -0.002 4.349 4.350 0.002 0.000 0.196 86 E C 0.056 176.577 176.600 -0.132 0.000 1.047 86 E CA 0.370 56.659 56.400 -0.185 0.000 0.869 86 E CB 0.131 29.689 29.700 -0.238 0.000 0.836 86 E HN 0.130 nan 8.360 nan 0.000 0.520 87 T N 2.508 117.000 114.554 -0.103 0.000 2.727 87 T HA 0.224 4.576 4.350 0.002 0.000 0.295 87 T C 0.372 175.071 174.700 -0.001 0.000 0.915 87 T CA -0.256 61.815 62.100 -0.048 0.000 1.066 87 T CB 0.504 69.355 68.868 -0.029 0.000 0.891 87 T HN -0.058 nan 8.240 nan 0.000 0.516 88 R N 3.041 123.550 120.500 0.016 0.000 2.442 88 R HA 0.219 4.560 4.340 0.002 0.000 0.291 88 R C 0.637 176.962 176.300 0.042 0.000 1.069 88 R CA -0.322 55.810 56.100 0.053 0.000 1.022 88 R CB 0.731 31.080 30.300 0.082 0.000 0.976 88 R HN 0.467 nan 8.270 nan 0.000 0.443 89 R N 2.297 122.827 120.500 0.049 0.000 2.590 89 R HA 0.033 4.374 4.340 0.002 0.000 0.274 89 R C -0.132 176.168 176.300 0.001 0.000 1.061 89 R CA 0.183 56.305 56.100 0.036 0.000 1.081 89 R CB 0.602 30.937 30.300 0.058 0.000 0.984 89 R HN 0.330 nan 8.270 nan 0.000 0.448 90 K N 2.174 122.570 120.400 -0.007 0.000 2.262 90 K HA 0.245 4.567 4.320 0.002 0.000 0.282 90 K C -0.512 176.049 176.600 -0.064 0.000 1.066 90 K CA -0.343 55.922 56.287 -0.036 0.000 0.901 90 K CB 1.281 33.779 32.500 -0.003 0.000 1.089 90 K HN 0.221 nan 8.250 nan 0.000 0.476 94 L N 3.362 124.440 121.223 -0.243 0.000 2.309 94 L HA 0.827 5.168 4.340 0.002 0.000 0.282 94 L C -0.327 176.492 176.870 -0.086 0.000 1.036 94 L CA -0.376 54.284 54.840 -0.300 0.000 0.806 94 L CB 1.873 43.554 42.059 -0.630 0.000 1.220 94 L HN 0.352 nan 8.230 nan 0.000 0.429 95 V N 2.248 122.212 119.914 0.083 0.000 3.012 95 V HA 0.714 4.836 4.120 0.002 0.000 0.307 95 V C -0.338 176.065 176.094 0.514 0.000 1.166 95 V CA -0.068 62.383 62.300 0.251 0.000 0.974 95 V CB 2.610 34.465 31.823 0.053 0.000 1.040 95 V HN 0.871 nan 8.190 nan 0.000 0.428 96 S N 2.395 118.380 115.700 0.474 0.000 4.337 96 S HA 0.309 4.780 4.470 0.002 0.000 0.207 96 S C 0.957 175.812 174.600 0.425 0.000 1.031 96 S CA -0.131 58.365 58.200 0.494 0.000 1.792 96 S CB 0.481 63.841 63.200 0.268 0.000 0.767 96 S HN 0.824 nan 8.310 nan 0.000 0.736 97 Q N 0.669 120.552 119.800 0.138 0.000 2.172 97 Q HA 0.138 4.480 4.340 0.002 0.000 0.200 97 Q C 0.320 176.357 176.000 0.062 0.000 0.964 97 Q CA 0.602 56.339 55.803 -0.110 0.000 0.855 97 Q CB 0.071 28.664 28.738 -0.243 0.000 0.918 97 Q HN 0.284 nan 8.270 nan 0.000 0.444 98 S N 1.389 117.206 115.700 0.196 0.000 2.442 98 S HA 0.071 4.542 4.470 0.002 0.000 0.297 98 S C -0.097 174.700 174.600 0.328 0.000 1.131 98 S CA -0.810 57.552 58.200 0.271 0.000 1.092 98 S CB 0.863 64.268 63.200 0.342 0.000 0.998 98 S HN 0.256 nan 8.310 nan 0.000 0.478 99 D N 3.864 124.473 120.400 0.349 0.000 2.319 99 D HA -0.063 4.578 4.640 0.002 0.000 0.230 99 D C 1.400 177.806 176.300 0.177 0.000 1.094 99 D CA 0.039 54.209 54.000 0.285 0.000 0.856 99 D CB -0.445 40.588 40.800 0.389 0.000 0.915 99 D HN 0.832 nan 8.370 nan 0.000 0.517 100 H N -0.426 118.724 119.070 0.132 0.000 2.319 100 H HA -0.120 4.438 4.556 0.002 0.000 0.299 100 H C 1.391 176.772 175.328 0.087 0.000 1.092 100 H CA 1.384 57.489 56.048 0.095 0.000 1.302 100 H CB -1.022 28.779 29.762 0.065 0.000 1.373 100 H HN 0.205 nan 8.280 nan 0.000 0.497 101 C N 0.814 119.891 119.300 -0.372 0.000 2.466 101 C HA -0.020 4.441 4.460 0.002 0.000 0.278 101 C C 3.063 178.015 174.990 -0.063 0.000 1.288 101 C CA 0.438 59.344 59.018 -0.186 0.000 1.722 101 C CB -1.125 26.457 27.740 -0.264 0.000 2.017 101 C HN 0.476 nan 8.230 nan 0.000 0.488 102 L N 2.025 123.213 121.223 -0.058 0.000 2.017 102 L HA -0.048 4.293 4.340 0.002 0.000 0.208 102 L C 2.581 179.496 176.870 0.074 0.000 1.073 102 L CA 2.416 57.244 54.840 -0.020 0.000 0.745 102 L CB -0.906 41.131 42.059 -0.036 0.000 0.894 102 L HN 0.265 nan 8.230 nan 0.000 0.432 103 A N -1.012 121.892 122.820 0.139 0.000 1.902 103 A HA -0.277 4.045 4.320 0.002 0.000 0.217 103 A C 2.085 179.788 177.584 0.198 0.000 1.181 103 A CA 1.953 54.112 52.037 0.204 0.000 0.623 103 A CB -1.004 18.119 19.000 0.206 0.000 0.818 103 A HN 0.574 nan 8.150 nan 0.000 0.443 104 D N -0.415 120.077 120.400 0.153 0.000 2.117 104 D HA -0.094 4.548 4.640 0.002 0.000 0.198 104 D C 1.759 178.164 176.300 0.176 0.000 0.982 104 D CA 1.297 55.401 54.000 0.174 0.000 0.828 104 D CB -0.159 40.710 40.800 0.115 0.000 0.967 104 D HN 0.476 nan 8.370 nan 0.000 0.464 105 I N 0.065 120.697 120.570 0.103 0.000 2.179 105 I HA -0.246 3.925 4.170 0.002 0.000 0.242 105 I C 2.246 178.452 176.117 0.147 0.000 1.088 105 I CA 0.749 62.095 61.300 0.076 0.000 1.357 105 I CB -0.191 37.807 38.000 -0.003 0.000 1.051 105 I HN 0.122 nan 8.210 nan 0.000 0.409 106 L N -0.669 120.661 121.223 0.178 0.000 2.083 106 L HA -0.254 4.087 4.340 0.002 0.000 0.209 106 L C 2.692 179.757 176.870 0.325 0.000 1.083 106 L CA 1.386 56.405 54.840 0.299 0.000 0.752 106 L CB -0.813 41.411 42.059 0.275 0.000 0.899 106 L HN 0.279 nan 8.230 nan 0.000 0.433 107 Y N 1.017 121.406 120.300 0.147 0.000 2.114 107 Y HA -0.223 4.328 4.550 0.002 0.000 0.284 107 Y C 2.799 178.730 175.900 0.051 0.000 1.143 107 Y CA 1.447 59.596 58.100 0.081 0.000 1.135 107 Y CB -0.189 38.303 38.460 0.054 0.000 0.980 107 Y HN -0.043 nan 8.280 nan 0.000 0.499 108 R N -0.609 119.823 120.500 -0.113 0.000 2.096 108 R HA -0.226 4.115 4.340 0.002 0.000 0.235 108 R C 2.075 178.299 176.300 -0.126 0.000 1.127 108 R CA 1.597 57.569 56.100 -0.213 0.000 0.968 108 R CB -1.636 28.636 30.300 -0.047 0.000 0.861 108 R HN 0.627 nan 8.270 nan 0.000 0.440 109 W N 2.160 123.366 121.300 -0.156 0.000 2.355 109 W HA -0.124 4.537 4.660 0.002 0.000 0.309 109 W C 2.045 178.491 176.519 -0.121 0.000 1.206 109 W CA 1.214 58.485 57.345 -0.123 0.000 1.284 109 W CB -0.303 29.118 29.460 -0.066 0.000 1.145 109 W HN -0.083 nan 8.180 nan 0.000 0.502 110 R N 0.054 120.311 120.500 -0.406 0.000 2.096 110 R HA -0.132 4.209 4.340 0.002 0.000 0.235 110 R C 1.979 178.015 176.300 -0.440 0.000 1.127 110 R CA 2.067 57.812 56.100 -0.593 0.000 0.968 110 R CB -1.006 29.107 30.300 -0.312 0.000 0.861 110 R HN 0.329 nan 8.270 nan 0.000 0.440 111 V N -2.635 117.029 119.914 -0.416 0.000 3.623 111 V HA 0.351 4.472 4.120 0.002 0.000 0.271 111 V C 1.026 176.956 176.094 -0.273 0.000 1.248 111 V CA 0.742 62.829 62.300 -0.355 0.000 1.156 111 V CB -0.025 31.504 31.823 -0.491 0.000 0.870 111 V HN 0.464 nan 8.190 nan 0.000 0.453 112 G N 0.234 108.866 108.800 -0.280 0.000 2.157 112 G HA2 -0.248 3.714 3.960 0.002 0.000 0.248 112 G HA3 -0.248 3.714 3.960 0.002 0.000 0.248 112 G C 0.328 175.022 174.900 -0.343 0.000 0.979 112 G CA 0.424 45.393 45.100 -0.218 0.000 0.650 112 G HN 0.519 nan 8.290 nan 0.000 0.529 113 D N -0.168 120.050 120.400 -0.303 0.000 2.249 113 D HA 0.143 4.785 4.640 0.002 0.000 0.205 113 D C 1.327 177.486 176.300 -0.235 0.000 0.962 113 D CA 0.717 54.563 54.000 -0.257 0.000 0.860 113 D CB 0.275 40.949 40.800 -0.210 0.000 0.955 113 D HN 0.476 nan 8.370 nan 0.000 0.505 114 L N 1.328 122.426 121.223 -0.209 0.000 2.325 114 L HA 0.272 4.613 4.340 0.002 0.000 0.281 114 L C 0.140 176.961 176.870 -0.080 0.000 1.004 114 L CA -0.669 54.133 54.840 -0.064 0.000 0.823 114 L CB 1.972 44.063 42.059 0.055 0.000 1.236 114 L HN -0.049 nan 8.230 nan 0.000 0.415 118 P HA 0.158 nan 4.420 nan 0.000 0.276 118 P C 0.946 178.055 177.300 -0.318 0.000 1.264 118 P CA -0.108 62.666 63.100 -0.542 0.000 0.769 118 P CB 0.691 31.903 31.700 -0.813 0.000 0.840 119 T N 1.023 115.453 114.554 -0.207 0.000 2.896 119 T HA 0.345 4.696 4.350 0.002 0.000 0.263 119 T C 0.674 175.315 174.700 -0.098 0.000 1.050 119 T CA 0.635 62.669 62.100 -0.110 0.000 1.140 119 T CB -0.014 68.819 68.868 -0.057 0.000 0.877 119 T HN 0.546 nan 8.240 nan 0.000 0.457 120 A N -0.026 122.704 122.820 -0.151 0.000 2.583 120 A HA 0.630 4.951 4.320 0.002 0.000 0.292 120 A C -1.826 175.603 177.584 -0.258 0.000 1.045 120 A CA -1.021 50.920 52.037 -0.160 0.000 0.672 120 A CB 0.563 19.587 19.000 0.039 0.000 1.283 120 A HN 0.331 nan 8.150 nan 0.000 0.419 121 I N 1.474 121.827 120.570 -0.361 0.000 2.355 121 I HA 0.491 4.662 4.170 0.002 0.000 0.288 121 I C -0.687 175.080 176.117 -0.585 0.000 0.999 121 I CA -0.832 60.187 61.300 -0.468 0.000 1.163 121 I CB 1.684 39.338 38.000 -0.576 0.000 1.316 121 I HN 0.355 nan 8.210 nan 0.000 0.454 122 V N 5.149 124.788 119.914 -0.459 0.000 2.513 122 V HA 0.565 4.686 4.120 0.002 0.000 0.299 122 V C -0.164 175.741 176.094 -0.315 0.000 1.035 122 V CA -0.317 61.711 62.300 -0.454 0.000 0.889 122 V CB 1.970 33.640 31.823 -0.255 0.000 0.988 122 V HN 0.770 nan 8.190 nan 0.000 0.440 123 S N 2.337 117.908 115.700 -0.214 0.000 2.564 123 S HA 0.367 4.838 4.470 0.002 0.000 0.274 123 S C 0.574 175.389 174.600 0.359 0.000 1.124 123 S CA -0.624 57.700 58.200 0.206 0.000 0.869 123 S CB 1.642 65.122 63.200 0.466 0.000 1.105 123 S HN 0.872 nan 8.310 nan 0.000 0.472 124 N N 1.985 120.941 118.700 0.427 0.000 2.461 124 N HA 0.003 4.745 4.740 0.002 0.000 0.188 124 N C -0.124 175.451 175.510 0.108 0.000 1.134 124 N CA 0.410 53.618 53.050 0.264 0.000 0.878 124 N CB -0.284 38.258 38.487 0.092 0.000 0.972 124 N HN 0.578 nan 8.380 nan 0.000 0.456 125 H N 0.296 119.565 119.070 0.331 0.000 2.670 125 H HA 0.465 5.022 4.556 0.002 0.000 0.361 125 H C -2.358 172.840 175.328 -0.217 0.000 1.169 125 H CA -1.649 54.414 56.048 0.024 0.000 1.198 125 H CB 2.173 31.941 29.762 0.010 0.000 1.700 125 H HN 0.035 nan 8.280 nan 0.000 0.542 126 P HA 0.085 nan 4.420 nan 0.000 0.274 126 P C 0.932 178.235 177.300 0.004 0.000 1.246 126 P CA -0.436 62.474 63.100 -0.316 0.000 0.795 126 P CB 1.313 32.849 31.700 -0.275 0.000 1.006 127 R N 2.268 122.727 120.500 -0.067 0.000 2.117 127 R HA -0.200 4.141 4.340 0.002 0.000 0.243 127 R C 1.822 177.977 176.300 -0.241 0.000 1.143 127 R CA 1.951 57.786 56.100 -0.441 0.000 0.968 127 R CB -1.078 28.898 30.300 -0.541 0.000 0.863 127 R HN 0.545 nan 8.270 nan 0.000 0.444 128 E N -0.756 119.322 120.200 -0.202 0.000 2.401 128 E HA -0.128 4.224 4.350 0.002 0.000 0.199 128 E C 0.944 177.375 176.600 -0.281 0.000 1.023 128 E CA 1.523 57.799 56.400 -0.208 0.000 0.859 128 E CB -0.462 29.149 29.700 -0.148 0.000 0.780 128 E HN 0.330 nan 8.360 nan 0.000 0.523 129 T N 0.493 114.797 114.554 -0.416 0.000 2.915 129 T HA -0.021 4.330 4.350 0.002 0.000 0.269 129 T C 0.193 174.433 174.700 -0.767 0.000 1.071 129 T CA 0.768 62.467 62.100 -0.669 0.000 1.132 129 T CB -0.226 68.016 68.868 -1.043 0.000 0.878 129 T HN 0.090 nan 8.240 nan 0.000 0.479 130 F N 0.683 120.518 119.950 -0.193 0.000 2.450 130 F HA 0.457 4.986 4.527 0.002 0.000 0.332 130 F C 1.449 176.981 175.800 -0.448 0.000 1.093 130 F CA -1.187 56.657 58.000 -0.259 0.000 1.003 130 F CB 1.231 40.098 39.000 -0.222 0.000 1.151 130 F HN -0.211 nan 8.300 nan 0.000 0.474 131 S N 1.599 117.133 115.700 -0.278 0.000 2.419 131 S HA 0.007 4.479 4.470 0.002 0.000 0.233 131 S C 1.878 175.925 174.600 -0.920 0.000 1.016 131 S CA 1.204 59.042 58.200 -0.602 0.000 0.974 131 S CB -0.643 62.192 63.200 -0.608 0.000 0.786 131 S HN 1.195 nan 8.310 nan 0.000 0.492 132 G N 0.667 108.884 108.800 -0.971 0.000 2.148 132 G HA2 -0.259 3.702 3.960 0.002 0.000 0.254 132 G HA3 -0.259 3.702 3.960 0.002 0.000 0.254 132 G C -0.042 174.436 174.900 -0.703 0.000 0.981 132 G CA -0.094 44.179 45.100 -1.377 0.000 0.670 132 G HN 0.398 nan 8.290 nan 0.000 0.528 133 F N 1.163 120.969 119.950 -0.240 0.000 2.538 133 F HA 0.417 4.945 4.527 0.002 0.000 0.371 133 F C 1.414 177.297 175.800 0.139 0.000 1.087 133 F CA 0.157 58.140 58.000 -0.029 0.000 1.250 133 F CB 0.523 39.521 39.000 -0.004 0.000 1.110 133 F HN 0.150 nan 8.300 nan 0.000 0.570 134 D N 0.964 121.583 120.400 0.365 0.000 2.946 134 D HA -0.259 4.382 4.640 0.002 0.000 0.202 134 D C 1.272 177.841 176.300 0.448 0.000 1.068 134 D CA 0.993 55.208 54.000 0.357 0.000 1.011 134 D CB -1.506 39.499 40.800 0.342 0.000 1.105 134 D HN 0.365 nan 8.370 nan 0.000 0.425 135 F N 0.479 120.501 119.950 0.120 0.000 2.134 135 F HA 0.120 4.648 4.527 0.002 0.000 0.299 135 F C 2.542 178.402 175.800 0.100 0.000 1.097 135 F CA 1.773 59.819 58.000 0.077 0.000 1.264 135 F CB -0.903 38.100 39.000 0.005 0.000 1.001 135 F HN 0.255 nan 8.300 nan 0.000 0.479 136 G N 0.375 109.352 108.800 0.295 0.000 2.660 136 G HA2 -0.372 3.589 3.960 0.002 0.000 0.321 136 G HA3 -0.372 3.589 3.960 0.002 0.000 0.321 136 G C 0.548 175.541 174.900 0.155 0.000 1.246 136 G CA 0.716 45.932 45.100 0.193 0.000 1.000 136 G HN 0.274 nan 8.290 nan 0.000 0.550 137 D N 1.131 121.614 120.400 0.138 0.000 2.358 137 D HA 0.274 4.915 4.640 0.002 0.000 0.224 137 D C 1.030 177.367 176.300 0.063 0.000 1.123 137 D CA -0.019 54.036 54.000 0.092 0.000 0.833 137 D CB -0.056 40.795 40.800 0.084 0.000 0.946 137 D HN 0.456 nan 8.370 nan 0.000 0.505 138 I N 2.290 122.894 120.570 0.057 0.000 2.533 138 I HA 0.067 4.239 4.170 0.002 0.000 0.284 138 I C -1.913 174.142 176.117 -0.102 0.000 1.109 138 I CA -1.607 59.662 61.300 -0.053 0.000 1.412 138 I CB 0.420 38.333 38.000 -0.146 0.000 1.396 138 I HN -0.311 nan 8.210 nan 0.000 0.543 139 P HA 0.003 nan 4.420 nan 0.000 0.263 139 P C -0.852 176.157 177.300 -0.485 0.000 1.195 139 P CA 0.141 63.043 63.100 -0.330 0.000 0.762 139 P CB 0.207 31.705 31.700 -0.337 0.000 0.799 140 F N 4.562 124.152 119.950 -0.602 0.000 2.443 140 F HA 0.536 5.065 4.527 0.002 0.000 0.335 140 F C -0.883 174.496 175.800 -0.701 0.000 1.104 140 F CA -0.432 57.269 58.000 -0.498 0.000 1.013 140 F CB 0.985 39.884 39.000 -0.168 0.000 1.136 140 F HN 0.267 nan 8.300 nan 0.000 0.470 141 Y N 4.396 124.169 120.300 -0.878 0.000 2.396 141 Y HA 0.218 4.769 4.550 0.002 0.000 0.332 141 Y C -0.710 174.698 175.900 -0.819 0.000 1.034 141 Y CA -1.018 56.637 58.100 -0.740 0.000 1.057 141 Y CB 1.371 39.174 38.460 -1.095 0.000 1.220 141 Y HN 0.570 nan 8.280 nan 0.000 0.440 142 H N 4.799 123.763 119.070 -0.177 0.000 2.741 142 H HA 0.319 4.877 4.556 0.002 0.000 0.282 142 H C -1.535 173.837 175.328 0.073 0.000 1.122 142 H CA -0.675 55.397 56.048 0.040 0.000 1.293 142 H CB 0.380 30.315 29.762 0.289 0.000 1.415 142 H HN 0.481 nan 8.280 nan 0.000 0.472 143 F N 7.492 127.460 119.950 0.030 0.000 2.291 143 F HA 0.265 4.794 4.527 0.002 0.000 0.368 143 F C -2.049 173.696 175.800 -0.090 0.000 1.085 143 F CA -3.151 54.796 58.000 -0.089 0.000 1.165 143 F CB 0.696 39.663 39.000 -0.054 0.000 1.429 143 F HN 0.499 nan 8.300 nan 0.000 0.503 144 P HA 0.236 nan 4.420 nan 0.000 0.272 144 P C -0.664 176.647 177.300 0.018 0.000 1.223 144 P CA -0.079 62.998 63.100 -0.037 0.000 0.784 144 P CB 2.602 34.218 31.700 -0.140 0.000 0.923 145 V N 1.848 121.779 119.914 0.027 0.000 3.012 145 V HA 0.601 4.722 4.120 0.002 0.000 0.307 145 V C -1.259 174.837 176.094 0.004 0.000 1.166 145 V CA -0.491 61.820 62.300 0.018 0.000 0.974 145 V CB 2.240 34.091 31.823 0.047 0.000 1.040 145 V HN 0.943 nan 8.190 nan 0.000 0.428 146 N N 3.487 122.188 118.700 0.002 0.000 3.157 146 N HA 0.560 5.301 4.740 0.002 0.000 0.291 146 N C 0.687 176.198 175.510 0.001 0.000 1.515 146 N CA -0.082 52.968 53.050 0.001 0.000 0.807 146 N CB 1.157 39.646 38.487 0.004 0.000 1.672 146 N HN 0.640 nan 8.380 nan 0.000 0.592 147 K N -0.598 119.804 120.400 0.002 0.000 2.127 147 K HA -0.171 4.150 4.320 0.002 0.000 0.208 147 K C 0.919 177.519 176.600 0.000 0.000 1.047 147 K CA 2.480 58.769 56.287 0.003 0.000 0.927 147 K CB -1.331 31.171 32.500 0.004 0.000 0.716 147 K HN 0.706 nan 8.250 nan 0.000 0.450 148 D N -1.042 119.357 120.400 -0.002 0.000 2.367 148 D HA -0.003 4.639 4.640 0.002 0.000 0.207 148 D C 1.550 177.844 176.300 -0.011 0.000 1.034 148 D CA 1.477 55.474 54.000 -0.005 0.000 0.861 148 D CB 0.608 41.405 40.800 -0.005 0.000 0.943 148 D HN 0.639 nan 8.370 nan 0.000 0.515 149 T N -2.430 112.117 114.554 -0.012 0.000 3.134 149 T HA 0.190 4.541 4.350 0.002 0.000 0.260 149 T C 1.570 176.256 174.700 -0.023 0.000 1.027 149 T CA -0.433 61.654 62.100 -0.021 0.000 0.913 149 T CB 0.654 69.509 68.868 -0.023 0.000 1.046 149 T HN -0.092 nan 8.240 nan 0.000 0.553 150 R N 1.547 122.039 120.500 -0.012 0.000 2.091 150 R HA -0.042 4.300 4.340 0.002 0.000 0.238 150 R C 2.627 178.914 176.300 -0.022 0.000 1.136 150 R CA 1.427 57.523 56.100 -0.006 0.000 0.959 150 R CB -0.234 30.069 30.300 0.005 0.000 0.856 150 R HN 0.403 nan 8.270 nan 0.000 0.437 151 R N -0.116 120.367 120.500 -0.028 0.000 2.073 151 R HA -0.156 4.185 4.340 0.002 0.000 0.234 151 R C 2.217 178.477 176.300 -0.066 0.000 1.134 151 R CA 1.700 57.776 56.100 -0.040 0.000 0.952 151 R CB -0.125 30.154 30.300 -0.035 0.000 0.850 151 R HN 0.285 nan 8.270 nan 0.000 0.433 152 Q N 0.238 119.995 119.800 -0.072 0.000 2.119 152 Q HA -0.198 4.144 4.340 0.002 0.000 0.201 152 Q C 1.996 177.901 176.000 -0.158 0.000 0.972 152 Q CA 1.362 57.102 55.803 -0.105 0.000 0.847 152 Q CB -0.099 28.585 28.738 -0.090 0.000 0.903 152 Q HN 0.479 nan 8.270 nan 0.000 0.433 153 Q N 0.722 120.443 119.800 -0.132 0.000 2.046 153 Q HA -0.167 4.174 4.340 0.002 0.000 0.200 153 Q C 1.578 177.462 176.000 -0.193 0.000 0.975 153 Q CA 1.296 56.997 55.803 -0.169 0.000 0.836 153 Q CB 0.112 28.819 28.738 -0.053 0.000 0.896 153 Q HN 0.457 nan 8.270 nan 0.000 0.428 154 E N 0.028 120.163 120.200 -0.109 0.000 2.153 154 E HA -0.152 4.200 4.350 0.002 0.000 0.194 154 E C 1.884 178.401 176.600 -0.139 0.000 0.988 154 E CA 0.811 57.154 56.400 -0.096 0.000 0.811 154 E CB -0.077 29.595 29.700 -0.047 0.000 0.746 154 E HN 0.422 nan 8.360 nan 0.000 0.466 155 A N 1.543 124.271 122.820 -0.153 0.000 1.933 155 A HA -0.120 4.201 4.320 0.002 0.000 0.218 155 A C 2.393 179.834 177.584 -0.238 0.000 1.175 155 A CA 1.626 53.566 52.037 -0.162 0.000 0.628 155 A CB -0.565 18.352 19.000 -0.139 0.000 0.814 155 A HN 0.295 nan 8.150 nan 0.000 0.444 156 A N 0.002 122.600 122.820 -0.370 0.000 1.902 156 A HA -0.073 4.248 4.320 0.002 0.000 0.217 156 A C 2.125 179.388 177.584 -0.534 0.000 1.181 156 A CA 1.533 53.200 52.037 -0.617 0.000 0.623 156 A CB -0.596 17.703 19.000 -1.168 0.000 0.818 156 A HN 0.500 nan 8.150 nan 0.000 0.443 157 I N -0.594 119.747 120.570 -0.382 0.000 2.142 157 I HA -0.220 3.951 4.170 0.002 0.000 0.240 157 I C 2.606 178.650 176.117 -0.121 0.000 1.078 157 I CA 1.772 62.989 61.300 -0.137 0.000 1.343 157 I CB -0.811 37.147 38.000 -0.070 0.000 1.046 157 I HN 0.234 nan 8.210 nan 0.000 0.405 158 T N 0.881 115.356 114.554 -0.132 0.000 2.720 158 T HA -0.206 4.146 4.350 0.002 0.000 0.268 158 T C 2.018 176.647 174.700 -0.118 0.000 1.037 158 T CA 1.581 63.615 62.100 -0.110 0.000 1.144 158 T CB -0.352 68.457 68.868 -0.098 0.000 0.864 158 T HN 0.497 nan 8.240 nan 0.000 0.444 159 A N 0.893 123.627 122.820 -0.143 0.000 1.930 159 A HA 0.040 4.361 4.320 0.002 0.000 0.217 159 A C 2.218 179.724 177.584 -0.129 0.000 1.175 159 A CA 1.078 53.033 52.037 -0.137 0.000 0.627 159 A CB -0.676 18.232 19.000 -0.153 0.000 0.815 159 A HN 0.404 nan 8.150 nan 0.000 0.443 160 L N -0.042 121.106 121.223 -0.125 0.000 2.056 160 L HA -0.051 4.290 4.340 0.002 0.000 0.207 160 L C 2.205 179.024 176.870 -0.085 0.000 1.078 160 L CA 1.518 56.301 54.840 -0.095 0.000 0.749 160 L CB -0.394 41.636 42.059 -0.048 0.000 0.901 160 L HN 0.427 nan 8.230 nan 0.000 0.433 161 I N -0.504 120.014 120.570 -0.087 0.000 2.163 161 I HA -0.352 3.819 4.170 0.002 0.000 0.243 161 I C 2.555 178.596 176.117 -0.126 0.000 1.085 161 I CA 1.327 62.574 61.300 -0.090 0.000 1.347 161 I CB -0.609 37.340 38.000 -0.084 0.000 1.044 161 I HN 0.377 nan 8.210 nan 0.000 0.408 162 A N -0.043 122.688 122.820 -0.148 0.000 1.877 162 A HA -0.285 4.036 4.320 0.002 0.000 0.216 162 A C 2.319 179.707 177.584 -0.326 0.000 1.186 162 A CA 1.841 53.752 52.037 -0.210 0.000 0.620 162 A CB -0.785 18.122 19.000 -0.156 0.000 0.822 162 A HN 0.520 nan 8.150 nan 0.000 0.443 163 Q N -0.221 119.452 119.800 -0.212 0.000 2.061 163 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 163 Q C 1.963 177.888 176.000 -0.124 0.000 0.984 163 Q CA 2.497 58.203 55.803 -0.162 0.000 0.846 163 Q CB -0.332 28.358 28.738 -0.078 0.000 0.902 163 Q HN 0.728 nan 8.270 nan 0.000 0.421 164 T N -3.617 110.893 114.554 -0.073 0.000 3.113 164 T HA -0.011 4.340 4.350 0.002 0.000 0.256 164 T C -0.360 174.417 174.700 0.128 0.000 1.131 164 T CA 0.611 62.740 62.100 0.048 0.000 1.074 164 T CB -0.282 68.598 68.868 0.020 0.000 0.944 164 T HN 0.570 nan 8.240 nan 0.000 0.516 165 H N 0.650 119.709 119.070 -0.019 0.000 2.770 165 H HA -0.112 4.446 4.556 0.002 0.000 0.309 165 H C -0.354 174.959 175.328 -0.026 0.000 1.206 165 H CA 0.707 56.743 56.048 -0.019 0.000 1.147 165 H CB -2.717 27.039 29.762 -0.010 0.000 1.422 165 H HN 0.365 nan 8.280 nan 0.000 0.420 166 T N 0.481 115.040 114.554 0.009 0.000 2.814 166 T HA 0.035 4.386 4.350 0.002 0.000 0.297 166 T C 1.156 175.846 174.700 -0.016 0.000 0.956 166 T CA -0.259 61.833 62.100 -0.015 0.000 1.123 166 T CB 0.842 69.680 68.868 -0.049 0.000 0.902 166 T HN 0.326 nan 8.240 nan 0.000 0.528 167 D N 1.417 121.811 120.400 -0.010 0.000 2.355 167 D HA 0.149 4.790 4.640 0.002 0.000 0.206 167 D C 0.137 176.429 176.300 -0.014 0.000 1.010 167 D CA 0.277 54.273 54.000 -0.006 0.000 0.875 167 D CB 0.480 41.288 40.800 0.013 0.000 0.966 167 D HN 0.210 nan 8.370 nan 0.000 0.512 168 L N 0.717 121.914 121.223 -0.043 0.000 2.493 168 L HA 0.325 4.667 4.340 0.002 0.000 0.265 168 L C -1.555 175.247 176.870 -0.114 0.000 0.954 168 L CA -0.789 53.999 54.840 -0.087 0.000 0.844 168 L CB 2.409 44.392 42.059 -0.127 0.000 1.302 168 L HN -0.352 nan 8.230 nan 0.000 0.405 169 V N 5.158 125.001 119.914 -0.118 0.000 2.398 169 V HA 0.590 4.711 4.120 0.002 0.000 0.286 169 V C -0.412 175.596 176.094 -0.145 0.000 1.026 169 V CA -0.715 61.507 62.300 -0.130 0.000 0.868 169 V CB 1.684 33.438 31.823 -0.115 0.000 0.982 169 V HN 0.506 nan 8.190 nan 0.000 0.443 170 V N 6.328 126.146 119.914 -0.159 0.000 2.398 170 V HA 0.399 4.521 4.120 0.002 0.000 0.286 170 V C 0.005 176.017 176.094 -0.136 0.000 1.026 170 V CA -0.525 61.684 62.300 -0.152 0.000 0.868 170 V CB 1.708 33.438 31.823 -0.153 0.000 0.982 170 V HN 0.664 nan 8.190 nan 0.000 0.443 171 L N 4.789 125.953 121.223 -0.098 0.000 2.328 171 L HA 0.431 4.772 4.340 0.002 0.000 0.280 171 L C 1.018 177.884 176.870 -0.005 0.000 1.111 171 L CA -0.271 54.555 54.840 -0.024 0.000 0.909 171 L CB 0.777 42.866 42.059 0.050 0.000 1.277 171 L HN 0.759 nan 8.230 nan 0.000 0.433 172 A N 3.669 126.476 122.820 -0.021 0.000 3.051 172 A HA 0.222 4.543 4.320 0.002 0.000 0.257 172 A C 1.107 178.680 177.584 -0.019 0.000 1.785 172 A CA -0.301 51.705 52.037 -0.052 0.000 1.420 172 A CB -0.624 18.325 19.000 -0.086 0.000 1.063 172 A HN 0.782 nan 8.150 nan 0.000 0.630 173 R N -1.303 119.214 120.500 0.028 0.000 3.422 173 R HA -0.231 4.110 4.340 0.002 0.000 0.267 173 R C -0.371 176.035 176.300 0.177 0.000 1.074 173 R CA 0.727 56.884 56.100 0.095 0.000 0.718 173 R CB -3.045 27.289 30.300 0.056 0.000 1.157 173 R HN 0.781 nan 8.270 nan 0.000 0.440 177 I N 2.798 123.373 120.570 0.008 0.000 2.416 177 I HA 0.185 4.357 4.170 0.002 0.000 0.288 177 I C 0.480 176.654 176.117 0.095 0.000 1.051 177 I CA -0.380 60.958 61.300 0.064 0.000 1.375 177 I CB 0.384 38.410 38.000 0.044 0.000 1.407 177 I HN 0.321 nan 8.210 nan 0.000 0.516 178 L N 6.041 127.338 121.223 0.123 0.000 2.416 178 L HA 0.156 4.497 4.340 0.002 0.000 0.272 178 L C 0.998 177.908 176.870 0.066 0.000 1.161 178 L CA -0.283 54.620 54.840 0.105 0.000 0.845 178 L CB 0.674 42.791 42.059 0.097 0.000 1.119 178 L HN 0.736 nan 8.230 nan 0.000 0.464 179 S N 0.564 116.292 115.700 0.046 0.000 2.580 179 S HA 0.000 4.472 4.470 0.002 0.000 0.266 179 S C 0.624 175.240 174.600 0.028 0.000 1.354 179 S CA -0.593 57.624 58.200 0.030 0.000 1.008 179 S CB 0.883 64.093 63.200 0.016 0.000 0.898 179 S HN 0.606 nan 8.310 nan 0.000 0.555 180 D N 1.026 121.440 120.400 0.022 0.000 2.144 180 D HA -0.060 4.581 4.640 0.002 0.000 0.199 180 D C 1.239 177.548 176.300 0.015 0.000 0.984 180 D CA 1.329 55.342 54.000 0.021 0.000 0.834 180 D CB -0.359 40.452 40.800 0.017 0.000 0.955 180 D HN 0.817 nan 8.370 nan 0.000 0.465 184 A N 2.283 125.111 122.820 0.012 0.000 1.908 184 A HA -0.097 4.224 4.320 0.002 0.000 0.218 184 A C 1.874 179.454 177.584 -0.007 0.000 1.181 184 A CA 1.764 53.804 52.037 0.004 0.000 0.627 184 A CB -0.557 18.445 19.000 0.003 0.000 0.818 184 A HN 0.479 nan 8.150 nan 0.000 0.445 185 R N -0.716 119.778 120.500 -0.011 0.000 2.120 185 R HA -0.014 4.327 4.340 0.002 0.000 0.234 185 R C 1.078 177.363 176.300 -0.025 0.000 1.123 185 R CA 1.288 57.376 56.100 -0.021 0.000 0.975 185 R CB -0.375 29.908 30.300 -0.027 0.000 0.866 185 R HN 0.486 nan 8.270 nan 0.000 0.446 186 L N 0.784 121.996 121.223 -0.018 0.000 2.685 186 L HA 0.276 4.618 4.340 0.002 0.000 0.233 186 L C 0.373 177.235 176.870 -0.014 0.000 1.173 186 L CA -0.712 54.117 54.840 -0.019 0.000 0.961 186 L CB 0.258 42.307 42.059 -0.017 0.000 1.217 186 L HN 0.034 nan 8.230 nan 0.000 0.478 187 A N 0.375 123.183 122.820 -0.021 0.000 2.566 187 A HA 0.333 4.654 4.320 0.002 0.000 0.245 187 A C 1.574 179.096 177.584 -0.102 0.000 1.056 187 A CA 0.814 52.828 52.037 -0.038 0.000 0.757 187 A CB -0.302 18.677 19.000 -0.035 0.000 0.979 187 A HN 0.667 nan 8.150 nan 0.000 0.508 188 G N 2.297 110.972 108.800 -0.208 0.000 2.196 188 G HA2 -0.317 3.644 3.960 0.002 0.000 0.268 188 G HA3 -0.317 3.644 3.960 0.002 0.000 0.268 188 G C 0.735 175.505 174.900 -0.217 0.000 0.975 188 G CA 1.003 45.823 45.100 -0.467 0.000 0.648 188 G HN 0.916 nan 8.290 nan 0.000 0.538 189 R N -1.217 119.262 120.500 -0.034 0.000 2.590 189 R HA 0.433 4.775 4.340 0.002 0.000 0.410 189 R C -0.201 176.102 176.300 0.005 0.000 1.010 189 R CA 0.305 56.413 56.100 0.015 0.000 1.155 189 R CB 0.647 30.936 30.300 -0.019 0.000 1.455 189 R HN 0.375 nan 8.270 nan 0.000 0.567 190 C N 1.208 120.559 119.300 0.085 0.000 2.505 190 C HA 0.554 5.016 4.460 0.002 0.000 0.342 190 C C -0.885 174.127 174.990 0.036 0.000 1.121 190 C CA -0.654 58.377 59.018 0.022 0.000 1.306 190 C CB 0.190 27.936 27.740 0.009 0.000 1.897 190 C HN 0.344 nan 8.230 nan 0.000 0.446 191 I N 5.668 126.171 120.570 -0.113 0.000 2.378 191 I HA 0.409 4.580 4.170 0.002 0.000 0.291 191 I C -0.183 175.792 176.117 -0.236 0.000 0.992 191 I CA -0.029 61.121 61.300 -0.249 0.000 1.154 191 I CB 1.524 39.334 38.000 -0.316 0.000 1.315 191 I HN 0.665 nan 8.210 nan 0.000 0.448 192 N N 5.390 123.868 118.700 -0.370 0.000 2.402 192 N HA 0.693 5.435 4.740 0.002 0.000 0.294 192 N C -1.527 173.833 175.510 -0.250 0.000 1.203 192 N CA -0.502 52.364 53.050 -0.306 0.000 0.838 192 N CB 1.991 40.247 38.487 -0.386 0.000 1.306 192 N HN 0.495 nan 8.380 nan 0.000 0.510 193 I N 1.041 121.588 120.570 -0.037 0.000 2.647 193 I HA 0.494 4.666 4.170 0.002 0.000 0.295 193 I C -1.445 174.793 176.117 0.201 0.000 1.078 193 I CA -0.300 61.016 61.300 0.027 0.000 1.048 193 I CB 1.438 39.442 38.000 0.006 0.000 1.239 193 I HN 0.879 nan 8.210 nan 0.000 0.421 194 H N 4.577 123.751 119.070 0.172 0.000 3.046 194 H HA 0.597 5.155 4.556 0.002 0.000 0.361 194 H C -1.133 174.318 175.328 0.205 0.000 1.235 194 H CA -0.914 55.279 56.048 0.242 0.000 1.146 194 H CB 0.866 30.781 29.762 0.255 0.000 1.859 194 H HN 0.618 nan 8.280 nan 0.000 0.548 195 H N 1.308 120.461 119.070 0.139 0.000 2.534 195 H HA 0.779 5.337 4.556 0.002 0.000 0.364 195 H C -0.603 174.712 175.328 -0.022 0.000 1.328 195 H CA -0.314 55.726 56.048 -0.014 0.000 1.415 195 H CB 1.366 31.124 29.762 -0.007 0.000 1.573 195 H HN 0.659 nan 8.280 nan 0.000 0.601 196 S N -0.665 114.750 115.700 -0.475 0.000 2.669 196 S HA 0.533 5.004 4.470 0.002 0.000 0.266 196 S C -1.922 172.246 174.600 -0.721 0.000 1.149 196 S CA -0.693 57.160 58.200 -0.578 0.000 0.842 196 S CB 0.397 63.431 63.200 -0.277 0.000 1.160 196 S HN 0.472 nan 8.310 nan 0.000 0.487 197 F N 0.410 120.318 119.950 -0.070 0.000 2.664 197 F HA 0.724 5.252 4.527 0.002 0.000 0.329 197 F C -0.935 174.807 175.800 -0.097 0.000 1.090 197 F CA -0.795 57.199 58.000 -0.011 0.000 0.978 197 F CB 1.122 40.216 39.000 0.157 0.000 1.378 197 F HN 0.281 nan 8.300 nan 0.000 0.495 198 L N 3.513 124.827 121.223 0.150 0.000 2.337 198 L HA 0.478 4.819 4.340 0.002 0.000 0.269 198 L C -2.241 174.637 176.870 0.013 0.000 1.018 198 L CA -1.253 53.604 54.840 0.028 0.000 0.876 198 L CB 0.212 42.290 42.059 0.032 0.000 1.236 198 L HN 0.309 nan 8.230 nan 0.000 0.436 199 P HA 0.425 nan 4.420 nan 0.000 0.281 199 P C 0.108 177.074 177.300 -0.557 0.000 1.281 199 P CA -0.508 62.423 63.100 -0.281 0.000 0.811 199 P CB 0.981 32.503 31.700 -0.296 0.000 1.154 200 G N -0.515 108.024 108.800 -0.435 0.000 2.606 200 G HA2 0.481 4.442 3.960 0.002 0.000 0.252 200 G HA3 0.481 4.442 3.960 0.002 0.000 0.252 200 G C -1.138 173.328 174.900 -0.724 0.000 1.206 200 G CA -0.319 44.540 45.100 -0.403 0.000 0.861 200 G HN 0.326 nan 8.290 nan 0.000 0.561 201 F N -0.987 118.994 119.950 0.051 0.000 2.576 201 F HA 0.591 5.119 4.527 0.002 0.000 0.313 201 F C 0.343 176.164 175.800 0.035 0.000 1.078 201 F CA -0.821 57.193 58.000 0.024 0.000 0.921 201 F CB 2.683 41.675 39.000 -0.013 0.000 1.232 201 F HN 0.223 nan 8.300 nan 0.000 0.459 202 K N 0.739 121.264 120.400 0.208 0.000 2.385 202 K HA 0.826 5.147 4.320 0.002 0.000 0.248 202 K C -0.106 176.567 176.600 0.122 0.000 0.955 202 K CA -0.797 55.568 56.287 0.131 0.000 0.816 202 K CB 2.422 34.967 32.500 0.075 0.000 1.250 202 K HN 0.930 nan 8.250 nan 0.000 0.434 203 G N 0.485 109.344 108.800 0.097 0.000 2.548 203 G HA2 0.027 3.988 3.960 0.002 0.000 0.208 203 G HA3 0.027 3.988 3.960 0.002 0.000 0.208 203 G C -0.813 174.132 174.900 0.075 0.000 1.308 203 G CA -0.576 44.569 45.100 0.075 0.000 0.924 203 G HN 0.780 nan 8.290 nan 0.000 0.540 204 A N -0.330 122.520 122.820 0.050 0.000 2.483 204 A HA 0.608 4.930 4.320 0.002 0.000 0.238 204 A C 1.035 178.642 177.584 0.039 0.000 1.070 204 A CA 1.470 53.529 52.037 0.037 0.000 0.770 204 A CB -0.172 18.833 19.000 0.009 0.000 1.008 204 A HN 2.026 nan 8.150 nan 0.000 0.497 205 K N 0.777 121.205 120.400 0.048 0.000 3.689 205 K HA -0.140 4.181 4.320 0.002 0.000 0.276 205 K C -1.932 174.749 176.600 0.136 0.000 0.932 205 K CA 0.955 57.294 56.287 0.087 0.000 0.758 205 K CB -1.080 31.367 32.500 -0.088 0.000 1.500 205 K HN 0.634 nan 8.250 nan 0.000 0.448 206 P HA -0.196 nan 4.420 nan 0.000 0.218 206 P C 0.996 178.258 177.300 -0.062 0.000 1.149 206 P CA 1.307 64.462 63.100 0.090 0.000 0.817 206 P CB 0.029 31.847 31.700 0.196 0.000 0.785 207 Y N -0.315 120.032 120.300 0.078 0.000 2.314 207 Y HA -0.149 4.402 4.550 0.002 0.000 0.293 207 Y C 2.715 178.524 175.900 -0.151 0.000 1.129 207 Y CA 1.520 59.604 58.100 -0.027 0.000 1.201 207 Y CB -1.177 37.294 38.460 0.019 0.000 0.999 207 Y HN 0.100 nan 8.280 nan 0.000 0.541 208 H N -0.948 118.136 119.070 0.024 0.000 2.389 208 H HA -0.123 4.434 4.556 0.002 0.000 0.299 208 H C 2.010 177.276 175.328 -0.102 0.000 1.081 208 H CA 1.573 57.615 56.048 -0.011 0.000 1.345 208 H CB -0.200 29.549 29.762 -0.021 0.000 1.393 208 H HN 0.375 nan 8.280 nan 0.000 0.520 209 Q N -0.055 119.641 119.800 -0.173 0.000 2.084 209 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 209 Q C 2.563 177.986 176.000 -0.962 0.000 0.978 209 Q CA 1.135 56.635 55.803 -0.506 0.000 0.844 209 Q CB -0.085 28.285 28.738 -0.612 0.000 0.898 209 Q HN 0.525 nan 8.270 nan 0.000 0.426 210 A N 0.658 122.785 122.820 -1.154 0.000 1.877 210 A HA -0.201 4.121 4.320 0.002 0.000 0.216 210 A C 1.877 179.192 177.584 -0.448 0.000 1.186 210 A CA 1.210 52.596 52.037 -1.085 0.000 0.620 210 A CB -0.850 17.255 19.000 -1.493 0.000 0.822 210 A HN 0.463 nan 8.150 nan 0.000 0.443 211 F N 1.316 121.039 119.950 -0.377 0.000 2.126 211 F HA -0.209 4.319 4.527 0.002 0.000 0.299 211 F C 1.662 177.373 175.800 -0.149 0.000 1.096 211 F CA 2.222 60.106 58.000 -0.194 0.000 1.255 211 F CB -0.182 38.719 39.000 -0.165 0.000 0.997 211 F HN 0.233 nan 8.300 nan 0.000 0.479 212 D N -0.092 120.237 120.400 -0.119 0.000 2.178 212 D HA -0.149 4.492 4.640 0.002 0.000 0.202 212 D C 2.191 178.376 176.300 -0.190 0.000 0.974 212 D CA 0.896 54.806 54.000 -0.149 0.000 0.841 212 D CB -0.341 40.437 40.800 -0.036 0.000 0.953 212 D HN 0.163 nan 8.370 nan 0.000 0.478 213 R N 0.235 120.611 120.500 -0.206 0.000 2.236 213 R HA 0.055 4.396 4.340 0.002 0.000 0.208 213 R C 1.085 177.335 176.300 -0.083 0.000 1.036 213 R CA 1.068 57.115 56.100 -0.089 0.000 1.001 213 R CB -0.325 30.001 30.300 0.043 0.000 0.896 213 R HN 0.138 nan 8.270 nan 0.000 0.464 214 G N 0.344 109.045 108.800 -0.165 0.000 2.182 214 G HA2 -0.255 3.706 3.960 0.002 0.000 0.248 214 G HA3 -0.255 3.706 3.960 0.002 0.000 0.248 214 G C 0.140 175.019 174.900 -0.035 0.000 1.042 214 G CA 0.232 45.252 45.100 -0.132 0.000 0.775 214 G HN 0.558 nan 8.290 nan 0.000 0.501 215 V N -2.775 117.142 119.914 0.005 0.000 3.032 215 V HA 0.512 4.633 4.120 0.002 0.000 0.307 215 V C 1.118 177.267 176.094 0.092 0.000 1.097 215 V CA 0.534 62.889 62.300 0.092 0.000 1.191 215 V CB 1.080 33.026 31.823 0.205 0.000 0.964 215 V HN 0.152 nan 8.190 nan 0.000 0.494 216 K N 3.098 123.560 120.400 0.103 0.000 2.374 216 K HA 0.523 4.845 4.320 0.002 0.000 0.202 216 K C -0.407 176.253 176.600 0.100 0.000 1.040 216 K CA 0.159 56.498 56.287 0.087 0.000 1.085 216 K CB 0.425 32.963 32.500 0.063 0.000 0.873 216 K HN 0.729 nan 8.250 nan 0.000 0.539 217 L N 0.454 121.763 121.223 0.144 0.000 2.465 217 L HA 0.552 4.894 4.340 0.002 0.000 0.257 217 L C -1.203 175.786 176.870 0.199 0.000 0.988 217 L CA -0.951 53.966 54.840 0.130 0.000 0.827 217 L CB 2.765 44.875 42.059 0.085 0.000 1.397 217 L HN -0.131 nan 8.230 nan 0.000 0.410 218 I N 0.344 120.968 120.570 0.090 0.000 2.582 218 I HA 0.781 4.952 4.170 0.002 0.000 0.292 218 I C -0.460 175.579 176.117 -0.130 0.000 1.066 218 I CA -0.137 61.108 61.300 -0.091 0.000 1.053 218 I CB 2.088 40.065 38.000 -0.039 0.000 1.241 218 I HN 0.628 nan 8.210 nan 0.000 0.421 219 G N 4.741 113.398 108.800 -0.238 0.000 2.537 219 G HA2 0.864 4.825 3.960 0.002 0.000 0.308 219 G HA3 0.864 4.825 3.960 0.002 0.000 0.308 219 G C -1.779 173.027 174.900 -0.156 0.000 1.237 219 G CA -0.583 44.426 45.100 -0.152 0.000 0.968 219 G HN 0.865 nan 8.290 nan 0.000 0.481 220 A N -0.208 122.547 122.820 -0.109 0.000 2.515 220 A HA 0.871 5.193 4.320 0.002 0.000 0.298 220 A C -0.571 176.924 177.584 -0.148 0.000 1.059 220 A CA -0.595 51.375 52.037 -0.111 0.000 0.698 220 A CB 1.922 20.898 19.000 -0.041 0.000 1.289 220 A HN 0.770 nan 8.150 nan 0.000 0.404 221 T N 1.442 115.838 114.554 -0.263 0.000 2.840 221 T HA 0.653 5.004 4.350 0.002 0.000 0.287 221 T C -0.201 174.389 174.700 -0.184 0.000 0.991 221 T CA 0.089 62.039 62.100 -0.250 0.000 0.964 221 T CB 1.429 70.081 68.868 -0.361 0.000 0.954 221 T HN 1.298 nan 8.240 nan 0.000 0.438 222 A N 3.663 126.436 122.820 -0.078 0.000 2.301 222 A HA 0.822 5.143 4.320 0.002 0.000 0.312 222 A C -0.386 177.186 177.584 -0.020 0.000 1.182 222 A CA -0.539 51.453 52.037 -0.076 0.000 0.826 222 A CB 0.093 19.033 19.000 -0.099 0.000 1.134 222 A HN 1.104 nan 8.150 nan 0.000 0.501 223 H N -1.033 117.957 119.070 -0.133 0.000 3.037 223 H HA 0.636 5.193 4.556 0.002 0.000 0.355 223 H C -1.815 173.422 175.328 -0.152 0.000 1.263 223 H CA -0.932 55.043 56.048 -0.122 0.000 1.129 223 H CB 0.285 30.054 29.762 0.012 0.000 1.861 223 H HN 0.438 nan 8.280 nan 0.000 0.546 224 Y N 0.916 121.287 120.300 0.119 0.000 2.346 224 Y HA 0.328 4.879 4.550 0.002 0.000 0.330 224 Y C 0.357 176.351 175.900 0.157 0.000 1.178 224 Y CA -0.442 57.693 58.100 0.058 0.000 1.331 224 Y CB 0.957 39.460 38.460 0.072 0.000 1.253 224 Y HN 0.451 nan 8.280 nan 0.000 0.529 225 V N 3.602 123.654 119.914 0.230 0.000 2.583 225 V HA 0.341 4.462 4.120 0.002 0.000 0.287 225 V C 0.347 176.551 176.094 0.184 0.000 1.051 225 V CA -0.173 62.249 62.300 0.203 0.000 1.010 225 V CB 0.805 32.691 31.823 0.105 0.000 0.988 225 V HN 0.992 nan 8.190 nan 0.000 0.478 226 T N 0.585 115.243 114.554 0.173 0.000 2.742 226 T HA 0.299 4.650 4.350 0.002 0.000 0.282 226 T C 0.965 175.717 174.700 0.085 0.000 1.025 226 T CA -0.023 62.142 62.100 0.109 0.000 1.020 226 T CB 1.484 70.410 68.868 0.096 0.000 1.317 226 T HN 0.335 nan 8.240 nan 0.000 0.538 227 S N 0.405 116.140 115.700 0.058 0.000 2.442 227 S HA 0.222 4.693 4.470 0.002 0.000 0.236 227 S C 1.199 175.824 174.600 0.041 0.000 1.007 227 S CA 0.530 58.757 58.200 0.045 0.000 0.965 227 S CB -0.689 62.531 63.200 0.032 0.000 0.773 227 S HN 1.031 nan 8.310 nan 0.000 0.504 228 A N 2.003 124.847 122.820 0.040 0.000 2.354 228 A HA 0.506 4.827 4.320 0.002 0.000 0.281 228 A C -0.116 177.485 177.584 0.029 0.000 1.174 228 A CA -0.541 51.510 52.037 0.023 0.000 0.828 228 A CB 0.004 19.009 19.000 0.009 0.000 1.099 228 A HN 0.301 nan 8.150 nan 0.000 0.516 229 L N 3.151 124.385 121.223 0.018 0.000 2.615 229 L HA 0.124 4.465 4.340 0.002 0.000 0.271 229 L C -0.111 176.744 176.870 -0.026 0.000 1.183 229 L CA 1.047 55.900 54.840 0.021 0.000 0.933 229 L CB -0.854 41.212 42.059 0.012 0.000 1.199 229 L HN 0.851 nan 8.230 nan 0.000 0.487 230 D N 2.938 123.350 120.400 0.019 0.000 2.945 230 D HA -0.233 4.409 4.640 0.002 0.000 0.225 230 D C 0.146 176.230 176.300 -0.361 0.000 1.158 230 D CA 1.364 55.295 54.000 -0.115 0.000 0.805 230 D CB -0.843 39.735 40.800 -0.369 0.000 1.098 230 D HN 0.862 nan 8.370 nan 0.000 0.426 231 E N -0.514 119.539 120.200 -0.245 0.000 2.887 231 E HA 0.336 4.688 4.350 0.002 0.000 0.206 231 E C 1.173 177.702 176.600 -0.118 0.000 0.983 231 E CA -0.055 56.225 56.400 -0.199 0.000 1.141 231 E CB 0.809 30.455 29.700 -0.090 0.000 1.061 231 E HN 0.257 nan 8.360 nan 0.000 0.468 232 G N 2.021 110.768 108.800 -0.088 0.000 2.535 232 G HA2 0.253 4.214 3.960 0.002 0.000 0.282 232 G HA3 0.253 4.214 3.960 0.002 0.000 0.282 232 G C -2.522 172.461 174.900 0.139 0.000 1.350 232 G CA -1.191 43.990 45.100 0.135 0.000 1.039 232 G HN -0.127 nan 8.290 nan 0.000 0.509 233 P HA 0.099 nan 4.420 nan 0.000 0.262 233 P C -0.121 177.293 177.300 0.191 0.000 1.199 233 P CA 0.271 63.486 63.100 0.191 0.000 0.763 233 P CB 0.323 32.172 31.700 0.249 0.000 0.790 234 I N 4.544 125.173 120.570 0.099 0.000 2.533 234 I HA 0.030 4.202 4.170 0.002 0.000 0.284 234 I C 1.686 177.820 176.117 0.027 0.000 1.109 234 I CA 0.220 61.557 61.300 0.062 0.000 1.412 234 I CB 0.475 38.483 38.000 0.014 0.000 1.396 234 I HN 0.390 nan 8.210 nan 0.000 0.543 235 I N 3.588 124.152 120.570 -0.009 0.000 2.628 235 I HA 0.096 4.267 4.170 0.002 0.000 0.255 235 I C 0.369 176.502 176.117 0.027 0.000 1.119 235 I CA 0.783 62.071 61.300 -0.020 0.000 1.448 235 I CB 0.159 38.089 38.000 -0.115 0.000 1.133 235 I HN 0.593 nan 8.210 nan 0.000 0.438 236 D N -0.432 119.983 120.400 0.026 0.000 2.654 236 D HA 0.386 5.027 4.640 0.002 0.000 0.231 236 D C -1.437 174.867 176.300 0.006 0.000 1.239 236 D CA -0.345 53.691 54.000 0.059 0.000 0.790 236 D CB 1.624 42.511 40.800 0.144 0.000 1.480 236 D HN -0.024 nan 8.370 nan 0.000 0.442 237 Q N 1.077 120.880 119.800 0.004 0.000 2.379 237 Q HA 0.605 4.947 4.340 0.002 0.000 0.278 237 Q C -1.682 174.311 176.000 -0.011 0.000 1.068 237 Q CA -0.941 54.846 55.803 -0.025 0.000 0.816 237 Q CB 2.896 31.610 28.738 -0.039 0.000 1.387 237 Q HN 0.407 nan 8.270 nan 0.000 0.413 238 D N 0.151 120.537 120.400 -0.023 0.000 2.639 238 D HA 0.580 5.222 4.640 0.002 0.000 0.271 238 D C -1.706 174.579 176.300 -0.024 0.000 1.254 238 D CA -0.383 53.609 54.000 -0.013 0.000 0.810 238 D CB 2.390 43.190 40.800 -0.000 0.000 1.351 238 D HN 0.337 nan 8.370 nan 0.000 0.427 239 V N -1.488 118.418 119.914 -0.013 0.000 3.102 239 V HA 0.945 5.066 4.120 0.002 0.000 0.312 239 V C -0.895 175.199 176.094 0.001 0.000 1.135 239 V CA -0.695 61.597 62.300 -0.013 0.000 1.022 239 V CB 1.872 33.691 31.823 -0.005 0.000 1.056 239 V HN 0.696 nan 8.190 nan 0.000 0.436 240 E N 1.375 121.580 120.200 0.009 0.000 2.392 240 E HA 0.618 4.970 4.350 0.002 0.000 0.269 240 E C -1.152 175.470 176.600 0.037 0.000 0.924 240 E CA -1.312 55.100 56.400 0.021 0.000 0.784 240 E CB 1.873 31.585 29.700 0.020 0.000 1.292 240 E HN 0.555 nan 8.360 nan 0.000 0.447 241 R N 1.107 121.628 120.500 0.035 0.000 2.590 241 R HA 0.335 4.677 4.340 0.002 0.000 0.274 241 R C -0.123 176.211 176.300 0.057 0.000 1.061 241 R CA -0.272 55.853 56.100 0.042 0.000 1.081 241 R CB -0.053 30.263 30.300 0.027 0.000 0.984 241 R HN 0.531 nan 8.270 nan 0.000 0.448 242 I N 0.804 121.417 120.570 0.072 0.000 2.545 242 I HA 0.256 4.428 4.170 0.002 0.000 0.292 242 I C 0.603 176.744 176.117 0.041 0.000 1.040 242 I CA -0.470 60.880 61.300 0.083 0.000 1.068 242 I CB 1.757 39.847 38.000 0.151 0.000 1.251 242 I HN 0.669 nan 8.210 nan 0.000 0.424 243 S N 4.347 120.044 115.700 -0.005 0.000 2.709 243 S HA 0.412 4.884 4.470 0.002 0.000 0.302 243 S C 1.209 175.759 174.600 -0.083 0.000 1.127 243 S CA -0.552 57.603 58.200 -0.076 0.000 0.905 243 S CB 1.358 64.426 63.200 -0.219 0.000 1.151 243 S HN 0.739 nan 8.310 nan 0.000 0.510 244 H N 0.931 120.005 119.070 0.006 0.000 2.489 244 H HA -0.021 4.537 4.556 0.002 0.000 0.295 244 H C 1.426 176.773 175.328 0.032 0.000 1.082 244 H CA 1.359 57.400 56.048 -0.013 0.000 1.295 244 H CB -0.321 29.429 29.762 -0.020 0.000 1.380 244 H HN 0.609 nan 8.280 nan 0.000 0.548 245 R N 0.690 120.994 120.500 -0.326 0.000 2.235 245 R HA -0.001 4.340 4.340 0.002 0.000 0.213 245 R C -0.170 176.138 176.300 0.013 0.000 1.059 245 R CA 0.414 56.447 56.100 -0.112 0.000 0.997 245 R CB 0.204 30.382 30.300 -0.204 0.000 0.884 245 R HN 0.318 nan 8.270 nan 0.000 0.462 246 D N 1.759 122.183 120.400 0.040 0.000 2.317 246 D HA 0.015 4.657 4.640 0.002 0.000 0.252 246 D C 0.446 176.880 176.300 0.223 0.000 1.174 246 D CA 0.298 54.358 54.000 0.099 0.000 0.866 246 D CB 1.430 42.290 40.800 0.100 0.000 1.127 246 D HN 0.120 nan 8.370 nan 0.000 0.467 247 T N -0.111 114.499 114.554 0.094 0.000 2.788 247 T HA 0.220 4.571 4.350 0.002 0.000 0.287 247 T C -1.734 172.847 174.700 -0.198 0.000 1.007 247 T CA -1.436 60.613 62.100 -0.086 0.000 1.005 247 T CB 1.206 69.985 68.868 -0.149 0.000 1.012 247 T HN -0.033 nan 8.240 nan 0.000 0.530 248 P HA -0.041 nan 4.420 nan 0.000 0.216 248 P C 1.627 178.757 177.300 -0.283 0.000 1.150 248 P CA 1.534 64.362 63.100 -0.454 0.000 0.837 248 P CB -0.366 30.817 31.700 -0.862 0.000 0.786 249 A N -0.124 122.540 122.820 -0.260 0.000 1.933 249 A HA -0.209 4.113 4.320 0.002 0.000 0.218 249 A C 1.993 179.490 177.584 -0.145 0.000 1.175 249 A CA 1.894 53.813 52.037 -0.197 0.000 0.628 249 A CB -1.303 17.605 19.000 -0.153 0.000 0.814 249 A HN 0.100 nan 8.150 nan 0.000 0.444 250 D N 0.151 120.496 120.400 -0.092 0.000 2.144 250 D HA -0.108 4.534 4.640 0.002 0.000 0.199 250 D C 1.944 178.249 176.300 0.010 0.000 0.984 250 D CA 0.998 54.977 54.000 -0.035 0.000 0.834 250 D CB -0.302 40.498 40.800 -0.000 0.000 0.955 250 D HN 0.466 nan 8.370 nan 0.000 0.465 251 L N 0.517 121.777 121.223 0.060 0.000 2.083 251 L HA -0.150 4.191 4.340 0.002 0.000 0.209 251 L C 2.591 179.548 176.870 0.145 0.000 1.083 251 L CA 0.564 55.547 54.840 0.239 0.000 0.752 251 L CB -0.398 41.935 42.059 0.456 0.000 0.899 251 L HN -0.068 nan 8.230 nan 0.000 0.433 252 V N -0.002 119.756 119.914 -0.260 0.000 2.255 252 V HA -0.331 3.790 4.120 0.002 0.000 0.247 252 V C 2.688 178.638 176.094 -0.240 0.000 1.051 252 V CA 2.172 64.144 62.300 -0.548 0.000 1.018 252 V CB -0.728 30.756 31.823 -0.565 0.000 0.641 252 V HN 0.489 nan 8.190 nan 0.000 0.445 253 R N 0.442 120.849 120.500 -0.154 0.000 2.080 253 R HA -0.220 4.122 4.340 0.002 0.000 0.236 253 R C 2.391 178.657 176.300 -0.057 0.000 1.137 253 R CA 2.044 58.080 56.100 -0.106 0.000 0.943 253 R CB -0.270 29.985 30.300 -0.074 0.000 0.846 253 R HN 0.464 nan 8.270 nan 0.000 0.431 254 K N -0.606 119.795 120.400 0.001 0.000 2.097 254 K HA -0.070 4.251 4.320 0.002 0.000 0.206 254 K C 2.094 178.728 176.600 0.057 0.000 1.049 254 K CA 1.247 57.558 56.287 0.041 0.000 0.933 254 K CB -0.249 32.300 32.500 0.081 0.000 0.717 254 K HN 0.441 nan 8.250 nan 0.000 0.442 255 G N 1.649 110.511 108.800 0.104 0.000 2.421 255 G HA2 -0.264 3.698 3.960 0.002 0.000 0.216 255 G HA3 -0.264 3.698 3.960 0.002 0.000 0.216 255 G C 1.478 176.399 174.900 0.036 0.000 1.171 255 G CA 0.512 45.692 45.100 0.133 0.000 0.775 255 G HN 0.217 nan 8.290 nan 0.000 0.543 256 R N 0.095 120.527 120.500 -0.114 0.000 2.081 256 R HA -0.076 4.266 4.340 0.002 0.000 0.235 256 R C 2.279 178.590 176.300 0.018 0.000 1.131 256 R CA 1.522 57.444 56.100 -0.296 0.000 0.960 256 R CB -0.435 29.499 30.300 -0.611 0.000 0.856 256 R HN 0.434 nan 8.270 nan 0.000 0.436 257 D N 0.553 120.956 120.400 0.005 0.000 2.097 257 D HA -0.166 4.476 4.640 0.002 0.000 0.195 257 D C 1.721 178.053 176.300 0.053 0.000 0.989 257 D CA 0.842 54.865 54.000 0.039 0.000 0.827 257 D CB 0.024 40.833 40.800 0.016 0.000 0.966 257 D HN 0.021 nan 8.370 nan 0.000 0.456 258 I N 0.865 121.461 120.570 0.043 0.000 2.315 258 I HA -0.145 4.027 4.170 0.002 0.000 0.248 258 I C 1.888 178.033 176.117 0.047 0.000 1.117 258 I CA 1.365 62.684 61.300 0.032 0.000 1.404 258 I CB -0.301 37.704 38.000 0.008 0.000 1.071 258 I HN 0.096 nan 8.210 nan 0.000 0.419 259 E N 0.290 120.546 120.200 0.093 0.000 2.051 259 E HA -0.271 4.080 4.350 0.002 0.000 0.192 259 E C 2.265 178.926 176.600 0.102 0.000 0.991 259 E CA 1.566 58.040 56.400 0.124 0.000 0.799 259 E CB -0.257 29.590 29.700 0.245 0.000 0.748 259 E HN 0.578 nan 8.360 nan 0.000 0.449 260 R N 0.901 121.489 120.500 0.147 0.000 2.092 260 R HA -0.060 4.281 4.340 0.002 0.000 0.231 260 R C 2.133 178.459 176.300 0.044 0.000 1.119 260 R CA 1.094 57.249 56.100 0.092 0.000 0.970 260 R CB -0.334 30.044 30.300 0.130 0.000 0.864 260 R HN 0.006 nan 8.270 nan 0.000 0.440 261 R N 0.840 121.364 120.500 0.040 0.000 2.081 261 R HA -0.043 4.298 4.340 0.002 0.000 0.235 261 R C 2.364 178.654 176.300 -0.017 0.000 1.131 261 R CA 1.631 57.737 56.100 0.010 0.000 0.960 261 R CB -0.326 29.980 30.300 0.009 0.000 0.856 261 R HN 0.070 nan 8.270 nan 0.000 0.436 262 V N 1.066 120.973 119.914 -0.012 0.000 2.379 262 V HA -0.186 3.936 4.120 0.002 0.000 0.245 262 V C 2.115 178.181 176.094 -0.047 0.000 1.044 262 V CA 1.255 63.538 62.300 -0.029 0.000 1.036 262 V CB -0.396 31.411 31.823 -0.026 0.000 0.664 262 V HN 0.221 nan 8.190 nan 0.000 0.453 263 L N 0.212 121.412 121.223 -0.038 0.000 2.017 263 L HA -0.122 4.219 4.340 0.002 0.000 0.208 263 L C 2.499 179.329 176.870 -0.066 0.000 1.073 263 L CA 2.164 56.969 54.840 -0.059 0.000 0.745 263 L CB -0.765 41.262 42.059 -0.053 0.000 0.894 263 L HN 0.269 nan 8.230 nan 0.000 0.432 264 S N -0.674 114.996 115.700 -0.049 0.000 2.382 264 S HA -0.192 4.279 4.470 0.002 0.000 0.228 264 S C 2.072 176.619 174.600 -0.088 0.000 1.027 264 S CA 1.406 59.577 58.200 -0.047 0.000 0.991 264 S CB -0.347 62.842 63.200 -0.019 0.000 0.823 264 S HN 0.450 nan 8.310 nan 0.000 0.469 265 R N 1.179 121.595 120.500 -0.140 0.000 2.066 265 R HA 0.001 4.342 4.340 0.002 0.000 0.232 265 R C 2.437 178.494 176.300 -0.406 0.000 1.131 265 R CA 1.216 57.138 56.100 -0.296 0.000 0.955 265 R CB -0.506 29.622 30.300 -0.286 0.000 0.851 265 R HN 0.356 nan 8.270 nan 0.000 0.432 266 A N 1.098 123.802 122.820 -0.192 0.000 1.908 266 A HA -0.193 4.128 4.320 0.002 0.000 0.218 266 A C 2.015 179.585 177.584 -0.023 0.000 1.181 266 A CA 1.414 53.419 52.037 -0.053 0.000 0.627 266 A CB -0.673 18.294 19.000 -0.054 0.000 0.818 266 A HN 0.388 nan 8.150 nan 0.000 0.445 267 L N -0.710 120.481 121.223 -0.054 0.000 2.046 267 L HA -0.139 4.202 4.340 0.002 0.000 0.208 267 L C 2.308 179.204 176.870 0.044 0.000 1.077 267 L CA 2.850 57.682 54.840 -0.014 0.000 0.747 267 L CB -1.057 40.976 42.059 -0.045 0.000 0.896 267 L HN 0.655 nan 8.230 nan 0.000 0.432 268 H N -1.656 117.357 119.070 -0.095 0.000 2.319 268 H HA -0.247 4.310 4.556 0.002 0.000 0.299 268 H C 1.965 177.312 175.328 0.031 0.000 1.092 268 H CA 2.557 58.556 56.048 -0.082 0.000 1.302 268 H CB -0.346 29.304 29.762 -0.187 0.000 1.373 268 H HN 0.402 nan 8.280 nan 0.000 0.497 269 Y N -0.444 119.850 120.300 -0.010 0.000 2.165 269 Y HA -0.195 4.357 4.550 0.002 0.000 0.286 269 Y C 2.913 178.800 175.900 -0.022 0.000 1.155 269 Y CA 1.666 59.740 58.100 -0.044 0.000 1.164 269 Y CB -1.364 37.117 38.460 0.035 0.000 0.978 269 Y HN 0.500 nan 8.280 nan 0.000 0.513 270 H N -0.218 118.924 119.070 0.120 0.000 2.321 270 H HA -0.119 4.438 4.556 0.002 0.000 0.300 270 H C 1.973 177.328 175.328 0.045 0.000 1.087 270 H CA 1.989 58.097 56.048 0.100 0.000 1.319 270 H CB -0.373 29.444 29.762 0.093 0.000 1.379 270 H HN 0.230 nan 8.280 nan 0.000 0.501 271 L N -0.285 121.027 121.223 0.149 0.000 2.201 271 L HA -0.100 4.242 4.340 0.002 0.000 0.212 271 L C 1.395 178.261 176.870 -0.007 0.000 1.105 271 L CA 1.123 56.011 54.840 0.081 0.000 0.775 271 L CB -0.099 42.005 42.059 0.075 0.000 0.913 271 L HN 0.322 nan 8.230 nan 0.000 0.440 272 D N -0.106 120.240 120.400 -0.090 0.000 2.325 272 D HA 0.004 4.645 4.640 0.002 0.000 0.225 272 D C -0.272 176.024 176.300 -0.007 0.000 1.096 272 D CA -0.011 53.939 54.000 -0.084 0.000 0.844 272 D CB -0.163 40.493 40.800 -0.240 0.000 0.925 272 D HN 0.174 nan 8.370 nan 0.000 0.513 273 D N -0.526 119.868 120.400 -0.010 0.000 2.708 273 D HA -0.210 4.431 4.640 0.002 0.000 0.236 273 D C 0.749 177.093 176.300 0.074 0.000 1.146 273 D CA 0.386 54.395 54.000 0.016 0.000 0.662 273 D CB -0.479 40.358 40.800 0.061 0.000 1.059 273 D HN 0.336 nan 8.370 nan 0.000 0.428 274 R N -0.518 120.024 120.500 0.070 0.000 2.397 274 R HA 0.214 4.555 4.340 0.002 0.000 0.241 274 R C -0.188 176.130 176.300 0.031 0.000 0.914 274 R CA 0.056 56.218 56.100 0.104 0.000 1.071 274 R CB 1.150 31.502 30.300 0.087 0.000 1.116 274 R HN 0.062 nan 8.270 nan 0.000 0.524 275 V N 2.124 122.056 119.914 0.031 0.000 2.448 275 V HA 0.449 4.570 4.120 0.002 0.000 0.295 275 V C -0.280 175.836 176.094 0.037 0.000 1.025 275 V CA -0.682 61.635 62.300 0.027 0.000 0.859 275 V CB 2.076 34.007 31.823 0.180 0.000 0.988 275 V HN 0.074 nan 8.190 nan 0.000 0.431 276 I N 4.820 125.388 120.570 -0.002 0.000 2.533 276 I HA 0.415 4.587 4.170 0.002 0.000 0.290 276 I C -0.417 175.740 176.117 0.066 0.000 1.056 276 I CA -0.639 60.708 61.300 0.078 0.000 1.057 276 I CB 2.116 40.252 38.000 0.227 0.000 1.240 276 I HN 0.369 nan 8.210 nan 0.000 0.423 277 L N 5.113 126.383 121.223 0.078 0.000 2.453 277 L HA 0.114 4.455 4.340 0.002 0.000 0.272 277 L C 0.275 177.245 176.870 0.167 0.000 1.182 277 L CA 0.303 55.181 54.840 0.064 0.000 0.858 277 L CB 0.125 42.173 42.059 -0.019 0.000 1.120 277 L HN 0.590 nan 8.230 nan 0.000 0.474 278 N N 2.195 120.954 118.700 0.098 0.000 2.791 278 N HA 0.321 5.063 4.740 0.002 0.000 0.265 278 N C 0.218 175.764 175.510 0.061 0.000 1.580 278 N CA 0.613 53.752 53.050 0.149 0.000 0.809 278 N CB 0.759 39.241 38.487 -0.009 0.000 1.178 278 N HN 0.810 nan 8.380 nan 0.000 0.499 279 G N 2.439 111.252 108.800 0.021 0.000 2.601 279 G HA2 -0.385 3.576 3.960 0.002 0.000 0.306 279 G HA3 -0.385 3.576 3.960 0.002 0.000 0.306 279 G C 0.792 175.710 174.900 0.029 0.000 1.172 279 G CA 0.430 45.536 45.100 0.010 0.000 0.966 279 G HN 0.546 nan 8.290 nan 0.000 0.542 280 R N 1.177 121.698 120.500 0.035 0.000 2.310 280 R HA 0.268 4.609 4.340 0.002 0.000 0.202 280 R C 0.979 177.305 176.300 0.043 0.000 0.933 280 R CA 0.713 56.837 56.100 0.040 0.000 1.054 280 R CB 0.142 30.461 30.300 0.032 0.000 0.985 280 R HN 0.433 nan 8.270 nan 0.000 0.489 281 K N -0.049 120.371 120.400 0.032 0.000 2.316 281 K HA 0.371 4.692 4.320 0.002 0.000 0.234 281 K C -0.209 176.393 176.600 0.003 0.000 1.054 281 K CA -0.747 55.546 56.287 0.010 0.000 0.879 281 K CB 1.801 34.290 32.500 -0.019 0.000 1.252 281 K HN -0.123 nan 8.250 nan 0.000 0.471 282 T N -2.691 111.835 114.554 -0.046 0.000 2.916 282 T HA 0.511 4.863 4.350 0.002 0.000 0.292 282 T C -0.649 173.885 174.700 -0.276 0.000 1.055 282 T CA -0.798 61.247 62.100 -0.091 0.000 1.009 282 T CB 1.379 70.248 68.868 0.001 0.000 1.118 282 T HN 0.153 nan 8.240 nan 0.000 0.497 283 V N 2.186 121.848 119.914 -0.421 0.000 2.370 283 V HA 0.556 4.677 4.120 0.002 0.000 0.283 283 V C -0.476 175.264 176.094 -0.590 0.000 1.023 283 V CA -0.648 61.240 62.300 -0.686 0.000 0.857 283 V CB 1.443 32.606 31.823 -1.100 0.000 0.985 283 V HN 0.865 nan 8.190 nan 0.000 0.443 284 V N 5.787 125.350 119.914 -0.585 0.000 2.376 284 V HA 0.436 4.557 4.120 0.002 0.000 0.287 284 V C -0.661 175.147 176.094 -0.476 0.000 1.015 284 V CA -0.507 61.504 62.300 -0.483 0.000 0.834 284 V CB 1.321 32.890 31.823 -0.424 0.000 1.001 284 V HN 0.658 nan 8.190 nan 0.000 0.428 285 F N 4.075 123.900 119.950 -0.208 0.000 2.423 285 F HA 0.411 4.939 4.527 0.002 0.000 0.356 285 F C 1.345 177.042 175.800 -0.171 0.000 1.170 285 F CA -0.473 57.433 58.000 -0.156 0.000 1.163 285 F CB 0.642 39.598 39.000 -0.074 0.000 1.318 285 F HN 0.594 nan 8.300 nan 0.000 0.569 286 T N -0.638 113.901 114.554 -0.025 0.000 2.867 286 T HA 0.663 5.014 4.350 0.002 0.000 0.286 286 T C -0.522 174.215 174.700 0.061 0.000 1.022 286 T CA -0.605 61.465 62.100 -0.049 0.000 0.933 286 T CB 1.216 70.015 68.868 -0.116 0.000 1.280 286 T HN 0.460 nan 8.240 nan 0.000 0.566 287 D N 0.000 120.458 120.400 0.097 0.000 6.856 287 D HA 0.000 4.641 4.640 0.002 0.000 0.175 287 D CA 0.000 54.054 54.000 0.091 0.000 0.868 287 D CB 0.000 40.834 40.800 0.057 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683