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 1w14_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 0.000 176.073 176.117 -0.073 0.000 1.063 16 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 16 I CB 0.000 37.923 38.000 -0.129 0.000 1.214 17 I N 4.661 125.209 120.570 -0.037 0.000 2.441 17 I HA 0.545 4.712 4.170 -0.006 0.000 0.287 17 I C 1.292 177.378 176.117 -0.051 0.000 1.049 17 I CA 0.834 62.117 61.300 -0.029 0.000 1.381 17 I CB 0.479 38.484 38.000 0.008 0.000 1.409 17 I HN 0.879 nan 8.210 nan 0.000 0.523 18 G N 4.749 113.505 108.800 -0.073 0.000 2.562 18 G HA2 0.114 4.070 3.960 -0.006 0.000 0.250 18 G HA3 0.114 4.070 3.960 -0.006 0.000 0.250 18 G C 0.392 175.210 174.900 -0.137 0.000 1.269 18 G CA 0.124 45.172 45.100 -0.087 0.000 0.919 18 G HN 1.648 nan 8.290 nan 0.000 0.574 19 G N -0.775 107.954 108.800 -0.118 0.000 2.552 19 G HA2 0.364 4.320 3.960 -0.006 0.000 0.265 19 G HA3 0.364 4.320 3.960 -0.006 0.000 0.265 19 G C 0.001 174.786 174.900 -0.191 0.000 1.234 19 G CA 1.575 46.592 45.100 -0.139 0.000 0.944 19 G HN 2.586 nan 8.290 nan 0.000 0.568 20 E N -1.699 118.364 120.200 -0.227 0.000 2.430 20 E HA 0.634 4.981 4.350 -0.006 0.000 0.279 20 E C -1.018 175.409 176.600 -0.288 0.000 1.003 20 E CA -1.240 55.003 56.400 -0.261 0.000 0.801 20 E CB 0.941 30.576 29.700 -0.109 0.000 1.313 20 E HN 0.463 nan 8.360 nan 0.000 0.459 21 F N 0.737 120.647 119.950 -0.066 0.000 2.459 21 F HA 0.382 4.908 4.527 -0.003 0.000 0.346 21 F C 1.064 176.809 175.800 -0.093 0.000 1.128 21 F CA 0.681 58.632 58.000 -0.081 0.000 1.268 21 F CB 1.594 40.561 39.000 -0.055 0.000 1.161 21 F HN 0.468 nan 8.300 nan 0.000 0.583 22 T N 0.238 114.838 114.554 0.076 0.000 2.778 22 T HA 0.588 4.934 4.350 -0.006 0.000 0.293 22 T C -0.677 173.995 174.700 -0.047 0.000 1.144 22 T CA -0.534 61.553 62.100 -0.023 0.000 1.010 22 T CB 1.428 70.235 68.868 -0.102 0.000 1.325 22 T HN 0.742 nan 8.240 nan 0.000 0.515 23 T N -0.052 114.459 114.554 -0.072 0.000 2.942 23 T HA 0.524 4.871 4.350 -0.006 0.000 0.289 23 T C 1.120 175.753 174.700 -0.112 0.000 1.044 23 T CA -0.687 61.372 62.100 -0.069 0.000 1.023 23 T CB 1.183 70.027 68.868 -0.041 0.000 1.123 23 T HN 0.426 nan 8.240 nan 0.000 0.512 24 I N 0.815 121.337 120.570 -0.079 0.000 2.756 24 I HA -0.039 4.127 4.170 -0.006 0.000 0.262 24 I C 2.145 178.190 176.117 -0.119 0.000 1.225 24 I CA 1.310 62.556 61.300 -0.089 0.000 1.472 24 I CB -0.587 37.421 38.000 0.014 0.000 1.094 24 I HN 0.783 nan 8.210 nan 0.000 0.454 25 E N 0.155 120.303 120.200 -0.086 0.000 2.150 25 E HA -0.169 4.177 4.350 -0.006 0.000 0.193 25 E C 1.330 177.855 176.600 -0.125 0.000 0.985 25 E CA 1.029 57.382 56.400 -0.078 0.000 0.814 25 E CB -0.269 29.407 29.700 -0.041 0.000 0.752 25 E HN 0.601 nan 8.360 nan 0.000 0.466 26 N N 0.617 119.226 118.700 -0.151 0.000 2.422 26 N HA -0.031 4.705 4.740 -0.006 0.000 0.181 26 N C 0.212 175.514 175.510 -0.346 0.000 1.080 26 N CA 0.585 53.535 53.050 -0.167 0.000 0.893 26 N CB 0.530 38.952 38.487 -0.108 0.000 0.973 26 N HN 0.142 nan 8.380 nan 0.000 0.456 27 Q N 0.187 119.688 119.800 -0.499 0.000 2.805 27 Q HA 0.222 4.558 4.340 -0.006 0.000 0.360 27 Q C -2.006 173.447 176.000 -0.912 0.000 0.832 27 Q CA -1.210 54.036 55.803 -0.927 0.000 1.020 27 Q CB 1.373 29.773 28.738 -0.564 0.000 1.444 27 Q HN 0.190 nan 8.270 nan 0.000 0.391 28 P HA -0.141 nan 4.420 nan 0.000 0.223 28 P C 0.540 177.762 177.300 -0.130 0.000 1.144 28 P CA 1.109 64.018 63.100 -0.318 0.000 0.783 28 P CB -0.141 31.485 31.700 -0.123 0.000 0.771 29 W N -2.253 119.126 121.300 0.132 0.000 3.290 29 W HA 0.366 5.024 4.660 -0.004 0.000 0.287 29 W C 0.432 177.043 176.519 0.153 0.000 1.288 29 W CA -1.129 56.288 57.345 0.119 0.000 1.725 29 W CB -1.502 28.014 29.460 0.092 0.000 1.103 29 W HN -0.272 nan 8.180 nan 0.000 0.670 30 F N 2.917 122.794 119.950 -0.121 0.000 2.495 30 F HA 0.500 5.022 4.527 -0.007 0.000 0.365 30 F C 0.339 176.213 175.800 0.124 0.000 1.090 30 F CA -0.793 57.219 58.000 0.020 0.000 1.235 30 F CB 0.597 39.534 39.000 -0.106 0.000 1.119 30 F HN -0.023 nan 8.300 nan 0.000 0.562 31 A N 5.196 127.659 122.820 -0.595 0.000 2.331 31 A HA 0.804 5.120 4.320 -0.006 0.000 0.320 31 A C -1.048 176.290 177.584 -0.409 0.000 1.138 31 A CA -0.441 51.429 52.037 -0.279 0.000 0.790 31 A CB 0.774 19.702 19.000 -0.121 0.000 1.206 31 A HN 1.050 nan 8.150 nan 0.000 0.470 32 A N 2.895 125.797 122.820 0.137 0.000 2.260 32 A HA 0.692 5.008 4.320 -0.006 0.000 0.314 32 A C -0.466 177.325 177.584 0.345 0.000 1.257 32 A CA -0.311 51.977 52.037 0.418 0.000 0.871 32 A CB -0.020 19.456 19.000 0.793 0.000 1.166 32 A HN 0.732 nan 8.150 nan 0.000 0.522 33 I N 2.885 123.462 120.570 0.012 0.000 2.362 33 I HA 0.405 4.571 4.170 -0.006 0.000 0.289 33 I C -0.923 175.147 176.117 -0.078 0.000 0.994 33 I CA -0.331 61.014 61.300 0.076 0.000 1.158 33 I CB 1.052 39.078 38.000 0.044 0.000 1.315 33 I HN 0.687 nan 8.210 nan 0.000 0.451 34 Y N 4.444 124.869 120.300 0.207 0.000 2.621 34 Y HA 0.674 5.220 4.550 -0.005 0.000 0.334 34 Y C 0.014 176.053 175.900 0.232 0.000 1.074 34 Y CA -1.042 57.179 58.100 0.202 0.000 1.149 34 Y CB 1.845 40.451 38.460 0.243 0.000 1.302 34 Y HN 0.431 nan 8.280 nan 0.000 0.501 35 R N 1.107 121.789 120.500 0.303 0.000 2.621 35 R HA 0.496 4.833 4.340 -0.006 0.000 0.292 35 R C -1.183 175.132 176.300 0.026 0.000 0.969 35 R CA -0.809 55.312 56.100 0.035 0.000 0.887 35 R CB 1.239 31.521 30.300 -0.030 0.000 1.180 35 R HN 0.751 nan 8.270 nan 0.000 0.450 36 R N 1.858 122.321 120.500 -0.063 0.000 2.390 36 R HA 0.155 4.491 4.340 -0.006 0.000 0.291 36 R C -0.267 176.009 176.300 -0.040 0.000 1.070 36 R CA 0.125 56.206 56.100 -0.031 0.000 1.014 36 R CB 1.237 31.508 30.300 -0.047 0.000 1.007 36 R HN 0.994 nan 8.270 nan 0.000 0.466 37 S N 0.090 115.798 115.700 0.014 0.000 4.218 37 S HA -0.178 4.288 4.470 -0.006 0.000 0.818 37 S C -0.130 174.495 174.600 0.041 0.000 1.245 37 S CA -0.268 57.948 58.200 0.026 0.000 0.988 37 S CB -0.367 62.849 63.200 0.027 0.000 1.713 37 S HN 0.359 nan 8.310 nan 0.000 0.312 38 V N 4.566 124.517 119.914 0.063 0.000 2.443 38 V HA 0.700 4.816 4.120 -0.006 0.000 0.293 38 V C 0.672 176.887 176.094 0.201 0.000 1.021 38 V CA -0.043 62.324 62.300 0.112 0.000 0.848 38 V CB 1.558 33.426 31.823 0.074 0.000 0.998 38 V HN 1.284 nan 8.190 nan 0.000 0.424 39 T N 1.558 116.250 114.554 0.230 0.000 2.945 39 T HA 0.630 4.976 4.350 -0.006 0.000 0.286 39 T C -0.659 174.250 174.700 0.349 0.000 1.025 39 T CA -0.625 61.632 62.100 0.262 0.000 1.039 39 T CB 1.598 70.559 68.868 0.155 0.000 1.068 39 T HN 0.404 nan 8.240 nan 0.000 0.497 40 Y N 1.677 122.060 120.300 0.138 0.000 2.359 40 Y HA 0.441 4.987 4.550 -0.006 0.000 0.330 40 Y C 0.564 176.493 175.900 0.048 0.000 1.143 40 Y CA -0.163 57.876 58.100 -0.102 0.000 1.318 40 Y CB 0.673 39.062 38.460 -0.118 0.000 1.234 40 Y HN 0.507 nan 8.280 nan 0.000 0.522 41 V N 3.091 122.673 119.914 -0.553 0.000 2.735 41 V HA 0.122 4.238 4.120 -0.006 0.000 0.234 41 V C 0.080 175.862 176.094 -0.520 0.000 1.121 41 V CA 0.429 62.528 62.300 -0.334 0.000 1.160 41 V CB 0.388 32.118 31.823 -0.154 0.000 0.908 41 V HN 0.821 nan 8.190 nan 0.000 0.495 42 c N -1.380 116.747 118.600 -0.788 0.000 3.320 42 c HA 0.739 5.305 4.570 -0.006 0.000 0.335 42 c C 0.535 174.402 174.090 -0.371 0.000 1.430 42 c CA -0.564 55.469 56.329 -0.493 0.000 1.271 42 c CB 1.014 43.265 42.510 -0.432 0.000 1.609 42 c HN 0.586 nan 8.230 nan 0.000 0.457 43 G N -0.434 108.345 108.800 -0.036 0.000 2.531 43 G HA2 0.779 4.735 3.960 -0.006 0.000 0.313 43 G HA3 0.779 4.735 3.960 -0.006 0.000 0.313 43 G C -0.273 174.532 174.900 -0.159 0.000 1.238 43 G CA 0.253 45.334 45.100 -0.031 0.000 0.994 43 G HN 1.416 nan 8.290 nan 0.000 0.493 44 G N -1.883 106.718 108.800 -0.332 0.000 2.548 44 G HA2 0.552 4.508 3.960 -0.006 0.000 0.301 44 G HA3 0.552 4.508 3.960 -0.006 0.000 0.301 44 G C -1.401 173.435 174.900 -0.107 0.000 1.349 44 G CA -0.287 44.733 45.100 -0.134 0.000 0.792 44 G HN 0.954 nan 8.290 nan 0.000 0.481 45 S N -0.774 114.946 115.700 0.033 0.000 2.571 45 S HA 0.475 4.941 4.470 -0.006 0.000 0.284 45 S C -1.046 173.627 174.600 0.122 0.000 1.128 45 S CA -0.492 57.793 58.200 0.142 0.000 0.970 45 S CB 1.802 65.111 63.200 0.182 0.000 1.039 45 S HN 0.760 nan 8.310 nan 0.000 0.485 46 L N 4.784 126.104 121.223 0.160 0.000 2.342 46 L HA 0.407 4.743 4.340 -0.006 0.000 0.285 46 L C 0.762 177.708 176.870 0.128 0.000 1.095 46 L CA 0.114 55.027 54.840 0.121 0.000 0.843 46 L CB -0.135 41.992 42.059 0.114 0.000 1.201 46 L HN 0.815 nan 8.230 nan 0.000 0.445 47 I N 1.070 121.706 120.570 0.109 0.000 3.603 47 I HA 0.299 4.466 4.170 -0.006 0.000 0.297 47 I C 0.393 176.561 176.117 0.085 0.000 1.269 47 I CA 0.233 61.580 61.300 0.078 0.000 1.361 47 I CB -0.190 37.843 38.000 0.056 0.000 1.063 47 I HN 0.613 nan 8.210 nan 0.000 0.448 48 S N -1.043 114.729 115.700 0.120 0.000 2.578 48 S HA 0.436 4.902 4.470 -0.006 0.000 0.272 48 S C -2.530 172.126 174.600 0.094 0.000 1.145 48 S CA -0.858 57.416 58.200 0.123 0.000 0.835 48 S CB 1.390 64.697 63.200 0.179 0.000 1.104 48 S HN -0.235 nan 8.310 nan 0.000 0.458 49 P HA -0.062 nan 4.420 nan 0.000 0.218 49 P C 0.816 178.053 177.300 -0.104 0.000 1.154 49 P CA 1.621 64.716 63.100 -0.008 0.000 0.872 49 P CB -0.121 31.588 31.700 0.014 0.000 0.790 50 c N -4.979 113.566 118.600 -0.093 0.000 2.906 50 c HA 0.249 4.815 4.570 -0.006 0.000 0.274 50 c C 0.300 174.079 174.090 -0.518 0.000 1.257 50 c CA -0.640 55.492 56.329 -0.328 0.000 1.695 50 c CB -1.611 40.673 42.510 -0.377 0.000 1.958 50 c HN 0.206 nan 8.230 nan 0.000 0.619 51 W N -0.247 120.987 121.300 -0.110 0.000 2.785 51 W HA 0.627 5.283 4.660 -0.006 0.000 0.333 51 W C -0.848 175.622 176.519 -0.082 0.000 1.062 51 W CA -0.564 56.725 57.345 -0.093 0.000 1.233 51 W CB 1.111 30.533 29.460 -0.064 0.000 1.413 51 W HN -0.356 nan 8.180 nan 0.000 0.489 52 V N 5.109 125.138 119.914 0.191 0.000 2.540 52 V HA 0.456 4.572 4.120 -0.006 0.000 0.302 52 V C -0.462 175.714 176.094 0.136 0.000 1.035 52 V CA -1.142 61.218 62.300 0.101 0.000 0.873 52 V CB 1.825 33.652 31.823 0.007 0.000 0.992 52 V HN 0.527 nan 8.190 nan 0.000 0.428 53 I N 3.491 124.127 120.570 0.110 0.000 2.412 53 I HA 0.694 4.860 4.170 -0.006 0.000 0.296 53 I C 0.159 176.326 176.117 0.083 0.000 0.987 53 I CA 0.574 61.939 61.300 0.109 0.000 1.180 53 I CB 1.767 39.827 38.000 0.100 0.000 1.340 53 I HN 0.787 nan 8.210 nan 0.000 0.455 54 S N 4.786 120.541 115.700 0.092 0.000 3.341 54 S HA 0.841 5.308 4.470 -0.006 0.000 0.326 54 S C -1.303 173.310 174.600 0.022 0.000 1.178 54 S CA -0.223 58.019 58.200 0.069 0.000 1.002 54 S CB 1.366 64.656 63.200 0.150 0.000 1.385 54 S HN 0.756 nan 8.310 nan 0.000 0.710 55 A N 0.845 123.626 122.820 -0.065 0.000 2.331 55 A HA 0.605 4.922 4.320 -0.006 0.000 0.320 55 A C 0.795 178.253 177.584 -0.210 0.000 1.138 55 A CA -0.231 51.704 52.037 -0.170 0.000 0.790 55 A CB 0.785 19.611 19.000 -0.291 0.000 1.206 55 A HN 0.709 nan 8.150 nan 0.000 0.470 56 T N 1.230 115.699 114.554 -0.141 0.000 2.720 56 T HA -0.194 4.152 4.350 -0.006 0.000 0.268 56 T C 1.747 176.211 174.700 -0.394 0.000 1.037 56 T CA 2.179 64.173 62.100 -0.177 0.000 1.144 56 T CB -0.541 68.172 68.868 -0.257 0.000 0.864 56 T HN 0.907 nan 8.240 nan 0.000 0.444 57 H N -0.269 118.513 119.070 -0.480 0.000 2.518 57 H HA -0.056 4.497 4.556 -0.006 0.000 0.292 57 H C 1.921 177.057 175.328 -0.320 0.000 1.068 57 H CA 1.169 56.987 56.048 -0.383 0.000 1.275 57 H CB -0.939 28.786 29.762 -0.061 0.000 1.375 57 H HN 0.397 nan 8.280 nan 0.000 0.563 58 c N 0.478 118.602 118.600 -0.793 0.000 2.450 58 c HA 0.098 4.665 4.570 -0.006 0.000 0.279 58 c C 0.827 174.390 174.090 -0.878 0.000 1.335 58 c CA 0.069 55.818 56.329 -0.966 0.000 1.749 58 c CB -0.998 40.571 42.510 -1.569 0.000 1.963 58 c HN 0.359 nan 8.230 nan 0.000 0.501 59 F N 0.494 120.327 119.950 -0.197 0.000 2.613 59 F HA 0.577 5.100 4.527 -0.007 0.000 0.342 59 F C -1.638 174.130 175.800 -0.052 0.000 1.066 59 F CA -1.687 56.234 58.000 -0.132 0.000 1.002 59 F CB 0.034 38.869 39.000 -0.274 0.000 1.319 59 F HN -0.164 nan 8.300 nan 0.000 0.495 60 P HA 0.244 nan 4.420 nan 0.000 0.434 60 P C -0.925 176.474 177.300 0.166 0.000 1.353 60 P CA -0.084 63.123 63.100 0.179 0.000 1.764 60 P CB 1.212 32.981 31.700 0.114 0.000 1.848 61 K N 0.723 121.248 120.400 0.209 0.000 2.419 61 K HA 0.231 4.547 4.320 -0.006 0.000 0.246 61 K C 0.903 177.618 176.600 0.191 0.000 1.037 61 K CA -0.369 55.999 56.287 0.136 0.000 0.982 61 K CB 0.684 33.223 32.500 0.064 0.000 1.283 61 K HN -0.286 nan 8.250 nan 0.000 0.500 62 E N -0.023 120.207 120.200 0.049 0.000 3.428 62 E HA -0.322 4.025 4.350 -0.006 0.000 0.253 62 E C 0.441 177.012 176.600 -0.050 0.000 0.732 62 E CA 1.868 58.270 56.400 0.003 0.000 0.830 62 E CB -0.615 29.080 29.700 -0.007 0.000 1.437 62 E HN 0.587 nan 8.360 nan 0.000 0.448 63 D N -0.988 119.323 120.400 -0.148 0.000 2.349 63 D HA 0.012 4.648 4.640 -0.006 0.000 0.215 63 D C 0.353 176.380 176.300 -0.456 0.000 1.016 63 D CA 0.426 54.231 54.000 -0.325 0.000 0.870 63 D CB 0.042 40.568 40.800 -0.457 0.000 0.917 63 D HN 0.269 nan 8.370 nan 0.000 0.524 64 Y N 0.105 120.438 120.300 0.055 0.000 2.352 64 Y HA 0.471 5.017 4.550 -0.006 0.000 0.326 64 Y C 0.584 176.525 175.900 0.068 0.000 1.166 64 Y CA -0.637 57.514 58.100 0.084 0.000 1.182 64 Y CB 1.546 40.049 38.460 0.073 0.000 1.216 64 Y HN -0.330 nan 8.280 nan 0.000 0.474 65 I N 2.691 123.427 120.570 0.276 0.000 2.499 65 I HA 0.361 4.527 4.170 -0.006 0.000 0.288 65 I C -1.284 174.984 176.117 0.252 0.000 1.048 65 I CA -0.896 60.502 61.300 0.164 0.000 1.062 65 I CB 1.804 39.866 38.000 0.104 0.000 1.238 65 I HN 0.229 nan 8.210 nan 0.000 0.426 66 V N 6.654 126.657 119.914 0.148 0.000 2.398 66 V HA 0.380 4.496 4.120 -0.006 0.000 0.286 66 V C -0.971 175.229 176.094 0.177 0.000 1.026 66 V CA -0.544 61.883 62.300 0.211 0.000 0.868 66 V CB 1.521 33.428 31.823 0.139 0.000 0.982 66 V HN 0.412 nan 8.190 nan 0.000 0.443 67 Y N 4.887 125.388 120.300 0.335 0.000 2.377 67 Y HA 0.698 5.244 4.550 -0.006 0.000 0.339 67 Y C -0.038 176.043 175.900 0.301 0.000 1.011 67 Y CA -0.580 57.711 58.100 0.319 0.000 1.093 67 Y CB 1.822 40.481 38.460 0.331 0.000 1.201 67 Y HN 0.411 nan 8.280 nan 0.000 0.455 68 L N 1.801 123.309 121.223 0.475 0.000 2.381 68 L HA 0.613 4.949 4.340 -0.006 0.000 0.268 68 L C 0.561 177.622 176.870 0.319 0.000 0.997 68 L CA -0.859 54.193 54.840 0.354 0.000 0.818 68 L CB 2.151 44.408 42.059 0.330 0.000 1.310 68 L HN 0.881 nan 8.230 nan 0.000 0.416 69 G N 1.694 110.642 108.800 0.247 0.000 2.160 69 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.244 69 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.244 69 G C -0.071 174.945 174.900 0.193 0.000 1.022 69 G CA 0.068 45.279 45.100 0.186 0.000 0.741 69 G HN 0.596 nan 8.290 nan 0.000 0.508 70 R N -0.090 120.566 120.500 0.260 0.000 2.338 70 R HA 0.701 5.037 4.340 -0.006 0.000 0.317 70 R C 1.194 177.671 176.300 0.295 0.000 0.968 70 R CA 0.150 56.402 56.100 0.254 0.000 0.849 70 R CB 0.975 31.456 30.300 0.301 0.000 1.128 70 R HN 0.026 nan 8.270 nan 0.000 0.448 71 S N 2.846 118.675 115.700 0.215 0.000 2.497 71 S HA 0.274 4.740 4.470 -0.006 0.000 0.218 71 S C 0.109 174.914 174.600 0.341 0.000 1.023 71 S CA 0.080 58.401 58.200 0.201 0.000 0.913 71 S CB 0.287 63.535 63.200 0.080 0.000 0.800 71 S HN 0.504 nan 8.310 nan 0.000 0.505 72 R N 0.450 121.097 120.500 0.246 0.000 2.711 72 R HA 0.425 4.762 4.340 -0.006 0.000 0.284 72 R C 0.532 176.732 176.300 -0.166 0.000 0.968 72 R CA -0.502 55.668 56.100 0.116 0.000 0.924 72 R CB 1.217 31.525 30.300 0.012 0.000 1.162 72 R HN 0.085 nan 8.270 nan 0.000 0.465 73 L N 1.356 122.311 121.223 -0.447 0.000 2.017 73 L HA -0.142 4.194 4.340 -0.006 0.000 0.208 73 L C 0.652 177.407 176.870 -0.192 0.000 1.073 73 L CA 1.587 56.054 54.840 -0.622 0.000 0.745 73 L CB 0.070 41.793 42.059 -0.560 0.000 0.894 73 L HN 0.627 nan 8.230 nan 0.000 0.432 74 N N -0.794 117.823 118.700 -0.138 0.000 2.204 74 N HA 0.078 4.814 4.740 -0.006 0.000 0.219 74 N C -0.244 175.202 175.510 -0.106 0.000 1.151 74 N CA 0.284 53.278 53.050 -0.093 0.000 0.867 74 N CB 0.889 39.344 38.487 -0.054 0.000 1.043 74 N HN 0.255 nan 8.380 nan 0.000 0.516 75 S N -0.506 115.125 115.700 -0.115 0.000 2.667 75 S HA 0.483 4.950 4.470 -0.006 0.000 0.292 75 S C -0.514 174.018 174.600 -0.114 0.000 1.126 75 S CA -0.937 57.205 58.200 -0.097 0.000 0.881 75 S CB 1.878 65.040 63.200 -0.063 0.000 1.132 75 S HN -0.090 nan 8.310 nan 0.000 0.492 76 N N 0.854 119.504 118.700 -0.084 0.000 2.513 76 N HA 0.447 5.183 4.740 -0.006 0.000 0.274 76 N C -0.876 174.617 175.510 -0.028 0.000 1.189 76 N CA 0.004 53.014 53.050 -0.066 0.000 0.975 76 N CB 1.136 39.601 38.487 -0.036 0.000 1.157 76 N HN 0.678 nan 8.380 nan 0.000 0.465 77 T N 0.720 115.273 114.554 -0.002 0.000 2.841 77 T HA 0.157 4.504 4.350 -0.006 0.000 0.285 77 T C -0.162 174.558 174.700 0.033 0.000 0.991 77 T CA -0.823 61.290 62.100 0.022 0.000 0.966 77 T CB 1.304 70.201 68.868 0.047 0.000 0.962 77 T HN 0.402 nan 8.240 nan 0.000 0.438 78 Q N 1.628 121.443 119.800 0.025 0.000 2.263 78 Q HA 0.380 4.717 4.340 -0.006 0.000 0.289 78 Q C 1.075 177.099 176.000 0.039 0.000 1.061 78 Q CA 0.505 56.324 55.803 0.026 0.000 0.927 78 Q CB -0.016 28.733 28.738 0.017 0.000 1.154 78 Q HN 1.002 nan 8.270 nan 0.000 0.378 79 G N 1.754 110.580 108.800 0.044 0.000 2.213 79 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.236 79 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.236 79 G C -0.013 174.936 174.900 0.081 0.000 0.991 79 G CA 0.153 45.286 45.100 0.055 0.000 0.629 79 G HN 0.974 nan 8.290 nan 0.000 0.517 80 E N 0.822 121.081 120.200 0.099 0.000 2.422 80 E HA 0.519 4.865 4.350 -0.006 0.000 0.260 80 E C 0.021 176.703 176.600 0.135 0.000 1.108 80 E CA -0.080 56.416 56.400 0.160 0.000 0.943 80 E CB 0.458 30.273 29.700 0.193 0.000 0.961 80 E HN 0.157 nan 8.360 nan 0.000 0.443 81 M N 1.993 121.690 119.600 0.162 0.000 2.326 81 M HA 0.295 4.771 4.480 -0.006 0.000 0.292 81 M C -0.704 175.453 176.300 -0.239 0.000 1.081 81 M CA -0.678 54.582 55.300 -0.066 0.000 0.919 81 M CB 1.785 34.339 32.600 -0.078 0.000 1.634 81 M HN 0.619 nan 8.290 nan 0.000 0.451 82 K N 2.224 122.306 120.400 -0.529 0.000 2.172 82 K HA 0.739 5.055 4.320 -0.006 0.000 0.276 82 K C -1.725 174.398 176.600 -0.796 0.000 1.013 82 K CA -0.062 55.792 56.287 -0.722 0.000 0.913 82 K CB 0.974 33.125 32.500 -0.583 0.000 1.055 82 K HN 0.477 nan 8.250 nan 0.000 0.461 83 F N 1.375 121.161 119.950 -0.274 0.000 2.599 83 F HA 0.327 4.851 4.527 -0.005 0.000 0.311 83 F C 0.148 175.870 175.800 -0.129 0.000 1.076 83 F CA -0.963 56.943 58.000 -0.157 0.000 0.937 83 F CB 1.804 40.736 39.000 -0.114 0.000 1.282 83 F HN 0.384 nan 8.300 nan 0.000 0.460 84 E N 0.770 121.033 120.200 0.104 0.000 2.250 84 E HA 0.478 4.824 4.350 -0.006 0.000 0.265 84 E C -1.037 175.581 176.600 0.030 0.000 1.033 84 E CA -0.781 55.644 56.400 0.041 0.000 0.888 84 E CB 2.404 32.107 29.700 0.006 0.000 1.151 84 E HN 0.230 nan 8.360 nan 0.000 0.412 85 V N 2.051 121.974 119.914 0.014 0.000 2.334 85 V HA 0.030 4.146 4.120 -0.006 0.000 0.267 85 V C 1.467 177.523 176.094 -0.063 0.000 1.040 85 V CA 0.031 62.307 62.300 -0.040 0.000 0.866 85 V CB 0.905 32.715 31.823 -0.021 0.000 1.019 85 V HN 0.722 nan 8.190 nan 0.000 0.468 86 E N 4.528 124.657 120.200 -0.117 0.000 2.107 86 E HA -0.048 4.298 4.350 -0.006 0.000 0.191 86 E C 0.743 177.278 176.600 -0.109 0.000 0.982 86 E CA 0.678 57.008 56.400 -0.116 0.000 0.809 86 E CB 0.289 29.890 29.700 -0.166 0.000 0.756 86 E HN 0.785 nan 8.360 nan 0.000 0.459 87 N N -0.333 118.280 118.700 -0.145 0.000 2.425 87 N HA 0.202 4.938 4.740 -0.006 0.000 0.289 87 N C -2.141 173.320 175.510 -0.082 0.000 1.074 87 N CA -0.541 52.457 53.050 -0.086 0.000 0.905 87 N CB 1.270 39.720 38.487 -0.060 0.000 1.586 87 N HN -0.045 nan 8.380 nan 0.000 0.490 88 L N 5.889 127.069 121.223 -0.071 0.000 2.277 88 L HA 0.587 4.923 4.340 -0.006 0.000 0.284 88 L C -1.259 175.574 176.870 -0.062 0.000 1.028 88 L CA -0.374 54.383 54.840 -0.139 0.000 0.835 88 L CB 0.689 42.624 42.059 -0.207 0.000 1.215 88 L HN 0.475 nan 8.230 nan 0.000 0.425 89 I N 6.336 126.892 120.570 -0.022 0.000 2.330 89 I HA 0.329 4.495 4.170 -0.006 0.000 0.289 89 I C -0.487 175.674 176.117 0.074 0.000 1.001 89 I CA -0.409 60.899 61.300 0.014 0.000 1.193 89 I CB 0.994 38.968 38.000 -0.042 0.000 1.345 89 I HN 0.439 nan 8.210 nan 0.000 0.461 90 L N 5.224 126.501 121.223 0.090 0.000 2.334 90 L HA 0.433 4.770 4.340 -0.006 0.000 0.272 90 L C -0.062 176.934 176.870 0.210 0.000 1.020 90 L CA -0.916 54.004 54.840 0.133 0.000 0.812 90 L CB 1.441 43.548 42.059 0.080 0.000 1.264 90 L HN 0.528 nan 8.230 nan 0.000 0.439 91 H N 1.476 120.592 119.070 0.077 0.000 2.722 91 H HA 0.014 4.566 4.556 -0.006 0.000 0.328 91 H C 0.800 176.199 175.328 0.117 0.000 1.067 91 H CA 0.246 56.306 56.048 0.019 0.000 1.447 91 H CB 1.087 30.649 29.762 -0.334 0.000 1.469 91 H HN 0.493 nan 8.280 nan 0.000 0.544 92 K N 2.888 123.405 120.400 0.195 0.000 2.211 92 K HA -0.111 4.206 4.320 -0.006 0.000 0.203 92 K C 0.106 176.880 176.600 0.291 0.000 1.050 92 K CA 1.338 57.760 56.287 0.224 0.000 0.945 92 K CB 0.333 32.928 32.500 0.159 0.000 0.732 92 K HN 0.696 nan 8.250 nan 0.000 0.451 93 D N 0.008 120.695 120.400 0.477 0.000 2.358 93 D HA -0.058 4.578 4.640 -0.006 0.000 0.224 93 D C -0.411 175.982 176.300 0.156 0.000 1.123 93 D CA -0.090 54.074 54.000 0.272 0.000 0.833 93 D CB -0.154 40.790 40.800 0.241 0.000 0.946 93 D HN 0.208 nan 8.370 nan 0.000 0.505 94 Y N 2.738 123.100 120.300 0.103 0.000 2.526 94 Y HA 0.154 4.701 4.550 -0.006 0.000 0.330 94 Y C 0.237 176.164 175.900 0.045 0.000 1.156 94 Y CA -0.271 57.855 58.100 0.044 0.000 1.419 94 Y CB 0.466 38.964 38.460 0.063 0.000 1.250 94 Y HN -0.134 nan 8.280 nan 0.000 0.540 95 S N 4.260 119.468 115.700 -0.821 0.000 2.550 95 S HA 0.916 5.382 4.470 -0.006 0.000 0.270 95 S C -1.284 172.854 174.600 -0.771 0.000 1.145 95 S CA -0.602 57.236 58.200 -0.605 0.000 0.852 95 S CB 1.301 64.348 63.200 -0.255 0.000 1.119 95 S HN 1.161 nan 8.310 nan 0.000 0.465 96 A N 1.826 124.294 122.820 -0.586 0.000 2.384 96 A HA 0.785 5.101 4.320 -0.006 0.000 0.312 96 A C 1.006 178.313 177.584 -0.462 0.000 1.113 96 A CA -1.213 50.394 52.037 -0.717 0.000 0.779 96 A CB 0.472 19.043 19.000 -0.715 0.000 1.307 96 A HN 1.026 nan 8.150 nan 0.000 0.436 97 L N 0.617 121.607 121.223 -0.388 0.000 2.082 97 L HA -0.294 4.043 4.340 -0.006 0.000 0.223 97 L C 1.835 177.945 176.870 -1.267 0.000 1.086 97 L CA 1.855 56.362 54.840 -0.556 0.000 0.793 97 L CB -0.794 41.027 42.059 -0.396 0.000 0.896 97 L HN 0.813 nan 8.230 nan 0.000 0.441 98 A N -0.407 121.536 122.820 -1.462 0.000 2.440 98 A HA 0.168 4.484 4.320 -0.006 0.000 0.251 98 A C -0.212 176.555 177.584 -1.362 0.000 1.089 98 A CA 0.003 50.928 52.037 -1.853 0.000 0.779 98 A CB -0.141 18.215 19.000 -1.074 0.000 1.022 98 A HN 0.291 nan 8.150 nan 0.000 0.492 99 H N 2.781 121.118 119.070 -1.223 0.000 2.685 99 H HA 0.222 4.774 4.556 -0.006 0.000 0.307 99 H C -0.608 174.476 175.328 -0.407 0.000 1.017 99 H CA -0.430 55.261 56.048 -0.595 0.000 1.237 99 H CB 0.601 30.234 29.762 -0.214 0.000 1.409 99 H HN 0.748 nan 8.280 nan 0.000 0.488 100 H N 3.054 121.977 119.070 -0.246 0.000 2.525 100 H HA 0.024 4.576 4.556 -0.006 0.000 0.339 100 H C 0.644 175.903 175.328 -0.115 0.000 1.109 100 H CA -0.357 55.611 56.048 -0.132 0.000 1.352 100 H CB 0.970 30.627 29.762 -0.174 0.000 1.461 100 H HN 0.703 nan 8.280 nan 0.000 0.533 101 N N 1.653 120.382 118.700 0.049 0.000 2.727 101 N HA -0.201 4.535 4.740 -0.006 0.000 0.249 101 N C -0.559 174.844 175.510 -0.178 0.000 1.048 101 N CA 0.609 53.535 53.050 -0.206 0.000 0.714 101 N CB -0.937 37.261 38.487 -0.481 0.000 0.959 101 N HN 0.638 nan 8.380 nan 0.000 0.544 102 D N 1.200 121.590 120.400 -0.017 0.000 2.551 102 D HA 0.395 5.031 4.640 -0.006 0.000 0.223 102 D C 0.064 176.272 176.300 -0.154 0.000 1.144 102 D CA 0.119 54.185 54.000 0.110 0.000 1.025 102 D CB -0.211 40.760 40.800 0.285 0.000 1.085 102 D HN 0.464 nan 8.370 nan 0.000 0.506 103 I N 0.756 121.152 120.570 -0.290 0.000 2.752 103 I HA 0.672 4.839 4.170 -0.006 0.000 0.295 103 I C -1.765 174.241 176.117 -0.184 0.000 1.219 103 I CA -0.605 60.488 61.300 -0.346 0.000 1.030 103 I CB 1.754 39.304 38.000 -0.750 0.000 1.259 103 I HN 0.230 nan 8.210 nan 0.000 0.423 104 A N 6.989 129.827 122.820 0.031 0.000 2.606 104 A HA 0.833 5.150 4.320 -0.006 0.000 0.293 104 A C -2.162 175.559 177.584 0.229 0.000 1.082 104 A CA -0.538 51.619 52.037 0.199 0.000 0.685 104 A CB 1.790 20.892 19.000 0.169 0.000 1.284 104 A HN 0.616 nan 8.150 nan 0.000 0.408 105 L N 0.820 122.171 121.223 0.213 0.000 2.365 105 L HA 0.648 4.984 4.340 -0.006 0.000 0.273 105 L C -1.458 175.502 176.870 0.150 0.000 1.000 105 L CA -0.684 54.269 54.840 0.187 0.000 0.819 105 L CB 1.924 44.033 42.059 0.084 0.000 1.284 105 L HN 0.579 nan 8.230 nan 0.000 0.418 106 L N 3.527 124.841 121.223 0.152 0.000 2.349 106 L HA 0.451 4.787 4.340 -0.006 0.000 0.278 106 L C -0.244 176.559 176.870 -0.111 0.000 0.996 106 L CA -0.233 54.582 54.840 -0.042 0.000 0.825 106 L CB 1.713 43.666 42.059 -0.178 0.000 1.243 106 L HN 0.391 nan 8.230 nan 0.000 0.412 107 K N 4.628 124.791 120.400 -0.396 0.000 2.248 107 K HA 0.619 4.935 4.320 -0.006 0.000 0.281 107 K C -0.578 175.720 176.600 -0.503 0.000 1.054 107 K CA -0.479 55.267 56.287 -0.902 0.000 0.903 107 K CB 0.738 32.508 32.500 -1.216 0.000 1.077 107 K HN 0.668 nan 8.250 nan 0.000 0.474 108 I N 1.677 121.956 120.570 -0.485 0.000 2.577 108 I HA 0.617 4.783 4.170 -0.006 0.000 0.305 108 I C -0.553 175.428 176.117 -0.227 0.000 0.986 108 I CA -0.942 60.165 61.300 -0.321 0.000 1.189 108 I CB 1.630 39.363 38.000 -0.445 0.000 1.355 108 I HN 0.683 nan 8.210 nan 0.000 0.476 109 R N 2.675 123.178 120.500 0.005 0.000 2.734 109 R HA 0.568 4.904 4.340 -0.006 0.000 0.271 109 R C -0.938 175.517 176.300 0.258 0.000 1.021 109 R CA -1.103 55.063 56.100 0.111 0.000 0.893 109 R CB 0.926 31.220 30.300 -0.011 0.000 1.244 109 R HN 0.701 nan 8.270 nan 0.000 0.464 110 R N 0.030 120.553 120.500 0.039 0.000 2.241 110 R HA -0.237 4.099 4.340 -0.006 0.000 0.315 110 R C -0.173 176.207 176.300 0.132 0.000 0.981 110 R CA 1.171 57.308 56.100 0.062 0.000 1.025 110 R CB -0.419 29.918 30.300 0.061 0.000 0.771 110 R HN 0.627 nan 8.270 nan 0.000 0.428 111 c N 0.109 118.762 118.600 0.087 0.000 2.551 111 c HA 0.603 5.169 4.570 -0.006 0.000 0.377 111 c C 0.967 175.149 174.090 0.154 0.000 1.622 111 c CA -0.355 55.996 56.329 0.038 0.000 1.980 111 c CB 0.776 43.244 42.510 -0.069 0.000 1.946 111 c HN 0.850 nan 8.230 nan 0.000 0.525 112 A N 0.788 123.598 122.820 -0.017 0.000 2.445 112 A HA 0.415 4.731 4.320 -0.006 0.000 0.242 112 A C -0.321 177.338 177.584 0.125 0.000 1.075 112 A CA 0.214 52.329 52.037 0.129 0.000 0.777 112 A CB 0.139 19.109 19.000 -0.050 0.000 1.013 112 A HN 0.773 nan 8.150 nan 0.000 0.493 113 Q N 1.446 121.342 119.800 0.161 0.000 2.325 113 Q HA 0.399 4.735 4.340 -0.006 0.000 0.262 113 Q C -2.510 173.550 176.000 0.101 0.000 0.968 113 Q CA -1.785 54.082 55.803 0.106 0.000 0.877 113 Q CB 1.039 29.834 28.738 0.094 0.000 1.253 113 Q HN 0.467 nan 8.270 nan 0.000 0.448 114 P HA 0.100 nan 4.420 nan 0.000 0.268 114 P C -0.433 176.912 177.300 0.075 0.000 1.205 114 P CA 0.236 63.385 63.100 0.081 0.000 0.771 114 P CB 0.839 32.583 31.700 0.072 0.000 0.858 115 S N 1.031 116.777 115.700 0.077 0.000 2.757 115 S HA 0.372 4.838 4.470 -0.006 0.000 0.285 115 S C 0.847 175.483 174.600 0.060 0.000 1.196 115 S CA -0.911 57.327 58.200 0.064 0.000 0.856 115 S CB 1.171 64.410 63.200 0.065 0.000 1.212 115 S HN 0.327 nan 8.310 nan 0.000 0.516 116 R N 0.166 120.695 120.500 0.048 0.000 2.148 116 R HA -0.029 4.307 4.340 -0.006 0.000 0.227 116 R C 1.576 177.894 176.300 0.030 0.000 1.103 116 R CA 2.044 58.167 56.100 0.038 0.000 0.983 116 R CB -0.642 29.675 30.300 0.028 0.000 0.874 116 R HN 0.862 nan 8.270 nan 0.000 0.451 117 T N -2.861 111.716 114.554 0.039 0.000 3.054 117 T HA 0.326 4.672 4.350 -0.006 0.000 0.255 117 T C 0.612 175.346 174.700 0.057 0.000 1.035 117 T CA -0.299 61.821 62.100 0.033 0.000 0.941 117 T CB 0.252 69.147 68.868 0.046 0.000 1.026 117 T HN 0.025 nan 8.240 nan 0.000 0.533 118 I N 1.546 122.163 120.570 0.078 0.000 2.517 118 I HA 0.431 4.597 4.170 -0.006 0.000 0.280 118 I C -0.979 175.208 176.117 0.116 0.000 1.061 118 I CA -0.584 60.780 61.300 0.107 0.000 1.091 118 I CB 1.753 39.833 38.000 0.134 0.000 1.205 118 I HN 0.079 nan 8.210 nan 0.000 0.459 119 Q N 2.838 122.727 119.800 0.148 0.000 2.456 119 Q HA 0.544 4.880 4.340 -0.006 0.000 0.283 119 Q C -0.436 175.716 176.000 0.255 0.000 1.084 119 Q CA -0.940 54.976 55.803 0.189 0.000 0.801 119 Q CB 3.003 31.873 28.738 0.220 0.000 1.434 119 Q HN 0.642 nan 8.270 nan 0.000 0.419 120 T N -1.453 113.223 114.554 0.203 0.000 2.899 120 T HA 0.647 4.993 4.350 -0.006 0.000 0.284 120 T C -0.358 174.438 174.700 0.161 0.000 1.004 120 T CA -0.619 61.589 62.100 0.179 0.000 1.043 120 T CB 0.813 69.742 68.868 0.103 0.000 1.013 120 T HN 0.424 nan 8.240 nan 0.000 0.518 121 I N 0.860 121.464 120.570 0.057 0.000 2.562 121 I HA 0.525 4.692 4.170 -0.006 0.000 0.301 121 I C -0.000 176.031 176.117 -0.142 0.000 1.003 121 I CA -0.305 60.871 61.300 -0.207 0.000 1.127 121 I CB 2.013 39.705 38.000 -0.513 0.000 1.304 121 I HN 0.810 nan 8.210 nan 0.000 0.446 122 S N 5.998 121.592 115.700 -0.177 0.000 2.601 122 S HA 0.560 5.027 4.470 -0.006 0.000 0.271 122 S C -0.212 174.328 174.600 -0.099 0.000 1.305 122 S CA -0.550 57.586 58.200 -0.107 0.000 1.022 122 S CB 0.610 63.753 63.200 -0.095 0.000 0.940 122 S HN 0.480 nan 8.310 nan 0.000 0.525 123 L N 2.573 123.762 121.223 -0.057 0.000 2.375 123 L HA 0.471 4.807 4.340 -0.006 0.000 0.268 123 L C -2.113 174.735 176.870 -0.037 0.000 1.058 123 L CA -2.126 52.691 54.840 -0.038 0.000 0.803 123 L CB 0.647 42.697 42.059 -0.014 0.000 1.212 123 L HN 0.397 nan 8.230 nan 0.000 0.451 124 P HA 0.229 nan 4.420 nan 0.000 0.276 124 P C -0.950 176.342 177.300 -0.013 0.000 1.261 124 P CA -0.515 62.570 63.100 -0.025 0.000 0.800 124 P CB 0.763 32.452 31.700 -0.019 0.000 1.066 125 S N 0.200 115.894 115.700 -0.010 0.000 2.652 125 S HA 0.329 4.796 4.470 -0.006 0.000 0.270 125 S C 0.368 174.976 174.600 0.012 0.000 1.243 125 S CA -0.525 57.677 58.200 0.003 0.000 0.999 125 S CB 0.053 63.256 63.200 0.006 0.000 0.973 125 S HN 0.348 nan 8.310 nan 0.000 0.544 126 M N 2.646 122.267 119.600 0.036 0.000 2.501 126 M HA -0.009 4.467 4.480 -0.006 0.000 0.363 126 M C -0.541 175.864 176.300 0.175 0.000 1.708 126 M CA 0.804 56.154 55.300 0.084 0.000 1.078 126 M CB -1.525 31.161 32.600 0.143 0.000 2.107 126 M HN 0.722 nan 8.290 nan 0.000 0.466 127 Y N 0.569 120.839 120.300 -0.050 0.000 3.491 127 Y HA -0.293 4.254 4.550 -0.006 0.000 0.215 127 Y C 0.375 176.271 175.900 -0.007 0.000 1.219 127 Y CA 0.586 58.658 58.100 -0.048 0.000 1.485 127 Y CB -2.069 36.311 38.460 -0.134 0.000 1.450 127 Y HN 0.715 nan 8.280 nan 0.000 0.603 128 N N 1.584 120.331 118.700 0.078 0.000 2.706 128 N HA 0.246 4.982 4.740 -0.006 0.000 0.240 128 N C -1.265 174.241 175.510 -0.008 0.000 1.039 128 N CA -0.446 52.624 53.050 0.032 0.000 0.888 128 N CB 0.666 39.163 38.487 0.015 0.000 1.128 128 N HN 0.164 nan 8.380 nan 0.000 0.512 129 D N 2.006 122.387 120.400 -0.032 0.000 2.299 129 D HA 0.432 5.069 4.640 -0.006 0.000 0.243 129 D C -2.177 174.030 176.300 -0.156 0.000 0.982 129 D CA -1.180 52.764 54.000 -0.093 0.000 0.924 129 D CB 1.524 42.255 40.800 -0.115 0.000 1.238 129 D HN 0.343 nan 8.370 nan 0.000 0.484 130 P HA 0.071 nan 4.420 nan 0.000 0.272 130 P C -0.162 176.960 177.300 -0.297 0.000 1.230 130 P CA -0.399 62.592 63.100 -0.180 0.000 0.788 130 P CB 0.587 32.200 31.700 -0.144 0.000 0.949 131 Q N 0.894 120.561 119.800 -0.222 0.000 2.392 131 Q HA 0.159 4.495 4.340 -0.006 0.000 0.262 131 Q C -0.097 175.758 176.000 -0.241 0.000 1.003 131 Q CA 0.372 56.030 55.803 -0.242 0.000 0.888 131 Q CB -0.008 28.674 28.738 -0.094 0.000 1.260 131 Q HN 0.390 nan 8.270 nan 0.000 0.435 132 F N -0.153 119.796 119.950 -0.002 0.000 2.518 132 F HA 0.276 4.799 4.527 -0.006 0.000 0.359 132 F C 1.617 177.407 175.800 -0.017 0.000 1.118 132 F CA 1.202 59.198 58.000 -0.007 0.000 1.287 132 F CB 0.602 39.604 39.000 0.004 0.000 1.132 132 F HN 0.775 nan 8.300 nan 0.000 0.587 133 G N 1.260 110.160 108.800 0.166 0.000 2.179 133 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.220 133 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.220 133 G C 0.066 174.978 174.900 0.020 0.000 0.990 133 G CA -0.200 44.941 45.100 0.068 0.000 0.646 133 G HN 0.679 nan 8.290 nan 0.000 0.517 134 T N 1.801 116.360 114.554 0.008 0.000 2.889 134 T HA 0.551 4.897 4.350 -0.006 0.000 0.291 134 T C 0.578 175.257 174.700 -0.034 0.000 0.995 134 T CA 0.373 62.457 62.100 -0.026 0.000 1.092 134 T CB 1.457 70.292 68.868 -0.054 0.000 0.954 134 T HN 0.235 nan 8.240 nan 0.000 0.506 135 S N 1.736 117.412 115.700 -0.040 0.000 2.545 135 S HA 0.463 4.929 4.470 -0.006 0.000 0.275 135 S C -0.162 174.405 174.600 -0.056 0.000 1.299 135 S CA -0.706 57.465 58.200 -0.048 0.000 1.048 135 S CB 0.040 63.215 63.200 -0.042 0.000 0.938 135 S HN 0.780 nan 8.310 nan 0.000 0.496 136 c N 2.129 120.688 118.600 -0.069 0.000 2.994 136 c HA 0.649 5.215 4.570 -0.006 0.000 0.304 136 c C -0.141 173.906 174.090 -0.071 0.000 1.273 136 c CA -1.090 55.191 56.329 -0.079 0.000 1.537 136 c CB 1.460 43.898 42.510 -0.122 0.000 2.001 136 c HN 0.977 nan 8.230 nan 0.000 0.471 137 E N 1.656 121.829 120.200 -0.045 0.000 2.221 137 E HA 0.837 5.184 4.350 -0.006 0.000 0.268 137 E C -1.163 175.430 176.600 -0.011 0.000 0.933 137 E CA -0.551 55.837 56.400 -0.021 0.000 0.809 137 E CB 1.528 31.241 29.700 0.022 0.000 1.190 137 E HN 0.732 nan 8.360 nan 0.000 0.406 138 I N -1.205 119.361 120.570 -0.007 0.000 2.730 138 I HA 0.621 4.788 4.170 -0.006 0.000 0.298 138 I C -0.959 175.151 176.117 -0.011 0.000 1.089 138 I CA -0.824 60.493 61.300 0.028 0.000 1.041 138 I CB 2.511 40.547 38.000 0.060 0.000 1.235 138 I HN 0.430 nan 8.210 nan 0.000 0.423 139 T N 2.551 117.097 114.554 -0.013 0.000 2.900 139 T HA 0.878 5.224 4.350 -0.006 0.000 0.295 139 T C -0.236 174.290 174.700 -0.289 0.000 1.044 139 T CA -0.748 61.220 62.100 -0.219 0.000 0.995 139 T CB 1.961 70.636 68.868 -0.322 0.000 1.072 139 T HN 1.238 nan 8.240 nan 0.000 0.473 140 G N 0.158 108.654 108.800 -0.506 0.000 2.368 140 G HA2 0.464 4.421 3.960 -0.006 0.000 0.293 140 G HA3 0.464 4.421 3.960 -0.006 0.000 0.293 140 G C -1.271 173.358 174.900 -0.452 0.000 1.467 140 G CA -0.709 44.159 45.100 -0.386 0.000 0.804 140 G HN 0.500 nan 8.290 nan 0.000 0.535 141 F N 1.464 121.290 119.950 -0.206 0.000 2.639 141 F HA 0.394 4.917 4.527 -0.006 0.000 0.300 141 F C 1.721 177.258 175.800 -0.437 0.000 1.109 141 F CA -0.027 57.771 58.000 -0.337 0.000 1.335 141 F CB 0.628 39.257 39.000 -0.619 0.000 1.014 141 F HN 0.623 nan 8.300 nan 0.000 0.537 142 G N 0.218 108.887 108.800 -0.217 0.000 2.621 142 G HA2 0.155 4.111 3.960 -0.006 0.000 0.271 142 G HA3 0.155 4.111 3.960 -0.006 0.000 0.271 142 G C -0.024 174.777 174.900 -0.165 0.000 1.236 142 G CA -0.706 44.175 45.100 -0.365 0.000 0.958 142 G HN 0.085 nan 8.290 nan 0.000 0.512 143 K N -0.229 120.141 120.400 -0.050 0.000 2.518 143 K HA -0.015 4.301 4.320 -0.006 0.000 0.276 143 K C 0.947 177.568 176.600 0.035 0.000 0.974 143 K CA 0.535 56.880 56.287 0.097 0.000 0.986 143 K CB 0.856 33.444 32.500 0.145 0.000 0.901 143 K HN 0.602 nan 8.250 nan 0.000 0.497 144 E N 1.267 121.492 120.200 0.042 0.000 2.364 144 E HA -0.015 4.331 4.350 -0.006 0.000 0.196 144 E C -0.399 176.209 176.600 0.014 0.000 0.990 144 E CA 0.402 56.804 56.400 0.004 0.000 0.886 144 E CB 0.306 30.008 29.700 0.003 0.000 0.866 144 E HN 0.495 nan 8.360 nan 0.000 0.493 145 N N -1.262 117.461 118.700 0.038 0.000 2.396 145 N HA 0.137 4.873 4.740 -0.006 0.000 0.275 145 N C -0.266 175.280 175.510 0.060 0.000 1.218 145 N CA -0.317 52.758 53.050 0.042 0.000 0.812 145 N CB 1.926 40.437 38.487 0.040 0.000 1.592 145 N HN -0.266 nan 8.380 nan 0.000 0.480 146 S N -0.605 115.130 115.700 0.057 0.000 2.419 146 S HA -0.144 4.322 4.470 -0.006 0.000 0.233 146 S C 1.763 176.410 174.600 0.078 0.000 1.016 146 S CA 1.665 59.906 58.200 0.067 0.000 0.974 146 S CB -0.379 62.854 63.200 0.054 0.000 0.786 146 S HN 0.841 nan 8.310 nan 0.000 0.492 147 T N -0.394 114.204 114.554 0.074 0.000 3.085 147 T HA 0.036 4.382 4.350 -0.006 0.000 0.263 147 T C 0.202 174.977 174.700 0.124 0.000 1.127 147 T CA 0.144 62.297 62.100 0.088 0.000 1.103 147 T CB -0.261 68.651 68.868 0.073 0.000 0.921 147 T HN 0.053 nan 8.240 nan 0.000 0.510 148 D N 1.628 122.090 120.400 0.104 0.000 2.372 148 D HA 0.203 4.839 4.640 -0.006 0.000 0.243 148 D C 0.513 176.889 176.300 0.125 0.000 1.121 148 D CA -0.296 53.750 54.000 0.077 0.000 0.898 148 D CB 0.745 41.564 40.800 0.031 0.000 1.202 148 D HN 0.569 nan 8.370 nan 0.000 0.428 149 Y N -0.471 119.847 120.300 0.030 0.000 2.426 149 Y HA 0.405 4.951 4.550 -0.006 0.000 0.249 149 Y C -0.037 175.807 175.900 -0.092 0.000 1.103 149 Y CA -0.525 57.567 58.100 -0.013 0.000 1.256 149 Y CB 0.136 38.584 38.460 -0.019 0.000 1.208 149 Y HN 0.088 nan 8.280 nan 0.000 0.519 150 L N 0.615 121.507 121.223 -0.552 0.000 2.334 150 L HA 0.433 4.769 4.340 -0.006 0.000 0.270 150 L C -0.999 175.802 176.870 -0.116 0.000 1.018 150 L CA -1.387 53.195 54.840 -0.431 0.000 0.811 150 L CB 1.142 42.903 42.059 -0.495 0.000 1.271 150 L HN -0.091 nan 8.230 nan 0.000 0.443 151 Y N 0.833 121.087 120.300 -0.077 0.000 2.419 151 Y HA 0.413 4.959 4.550 -0.007 0.000 0.328 151 Y C -1.856 174.031 175.900 -0.022 0.000 1.162 151 Y CA -3.364 54.715 58.100 -0.034 0.000 1.174 151 Y CB 0.112 38.547 38.460 -0.041 0.000 1.228 151 Y HN 0.312 nan 8.280 nan 0.000 0.473 152 P HA 0.045 nan 4.420 nan 0.000 0.271 152 P C 0.136 177.538 177.300 0.170 0.000 1.218 152 P CA -0.068 63.149 63.100 0.194 0.000 0.780 152 P CB 1.491 33.362 31.700 0.285 0.000 0.901 153 E N 1.216 121.473 120.200 0.094 0.000 2.208 153 E HA -0.131 4.215 4.350 -0.006 0.000 0.193 153 E C 0.699 177.371 176.600 0.119 0.000 0.988 153 E CA 1.096 57.515 56.400 0.031 0.000 0.828 153 E CB -0.011 29.671 29.700 -0.030 0.000 0.763 153 E HN 0.428 nan 8.360 nan 0.000 0.478 154 Q N 0.037 119.926 119.800 0.149 0.000 2.245 154 Q HA 0.366 4.702 4.340 -0.006 0.000 0.256 154 Q C -1.087 175.109 176.000 0.328 0.000 0.942 154 Q CA -0.776 55.136 55.803 0.182 0.000 0.896 154 Q CB 1.134 29.779 28.738 -0.155 0.000 1.272 154 Q HN 0.222 nan 8.270 nan 0.000 0.442 155 L N 2.959 124.249 121.223 0.111 0.000 2.485 155 L HA 0.211 4.547 4.340 -0.006 0.000 0.275 155 L C -0.811 175.952 176.870 -0.179 0.000 1.207 155 L CA 1.096 55.666 54.840 -0.450 0.000 0.855 155 L CB 0.291 41.931 42.059 -0.698 0.000 1.114 155 L HN 0.669 nan 8.230 nan 0.000 0.485 156 K N 4.774 124.979 120.400 -0.324 0.000 2.400 156 K HA 0.767 5.083 4.320 -0.006 0.000 0.246 156 K C -1.067 175.360 176.600 -0.288 0.000 0.995 156 K CA -0.905 55.224 56.287 -0.263 0.000 0.840 156 K CB 2.235 34.558 32.500 -0.295 0.000 1.293 156 K HN 0.683 nan 8.250 nan 0.000 0.445 157 M N -1.615 117.851 119.600 -0.223 0.000 2.569 157 M HA 0.566 5.042 4.480 -0.006 0.000 0.279 157 M C -0.937 175.285 176.300 -0.131 0.000 1.253 157 M CA -0.378 54.821 55.300 -0.169 0.000 0.867 157 M CB 2.411 34.925 32.600 -0.144 0.000 1.727 157 M HN 0.466 nan 8.290 nan 0.000 0.467 158 T N 0.443 114.942 114.554 -0.091 0.000 2.792 158 T HA 0.803 5.149 4.350 -0.006 0.000 0.303 158 T C -1.945 172.724 174.700 -0.053 0.000 1.310 158 T CA -0.561 61.495 62.100 -0.073 0.000 1.007 158 T CB 1.831 70.656 68.868 -0.071 0.000 1.335 158 T HN 0.760 nan 8.240 nan 0.000 0.504 159 V N 2.864 122.747 119.914 -0.052 0.000 2.540 159 V HA 0.819 4.935 4.120 -0.006 0.000 0.302 159 V C -0.112 175.948 176.094 -0.057 0.000 1.035 159 V CA -0.556 61.714 62.300 -0.051 0.000 0.873 159 V CB 1.346 33.141 31.823 -0.046 0.000 0.992 159 V HN 0.868 nan 8.190 nan 0.000 0.428 160 V N 1.904 121.779 119.914 -0.066 0.000 3.078 160 V HA 0.709 4.825 4.120 -0.006 0.000 0.311 160 V C -0.780 175.268 176.094 -0.077 0.000 1.138 160 V CA -1.131 61.126 62.300 -0.072 0.000 1.007 160 V CB 2.240 34.033 31.823 -0.051 0.000 1.045 160 V HN 0.754 nan 8.190 nan 0.000 0.432 161 K N 1.910 122.263 120.400 -0.077 0.000 2.159 161 K HA 0.610 4.926 4.320 -0.006 0.000 0.266 161 K C -1.206 175.384 176.600 -0.017 0.000 0.975 161 K CA -0.836 55.419 56.287 -0.054 0.000 0.865 161 K CB 1.834 34.296 32.500 -0.063 0.000 1.087 161 K HN 0.540 nan 8.250 nan 0.000 0.446 162 L N 3.924 125.161 121.223 0.024 0.000 2.410 162 L HA 0.193 4.529 4.340 -0.006 0.000 0.273 162 L C -0.130 176.856 176.870 0.194 0.000 1.144 162 L CA 0.594 55.506 54.840 0.120 0.000 0.863 162 L CB 0.141 42.286 42.059 0.143 0.000 1.140 162 L HN 0.469 nan 8.230 nan 0.000 0.463 163 I N 2.487 123.149 120.570 0.152 0.000 2.437 163 I HA 0.302 4.468 4.170 -0.006 0.000 0.298 163 I C 0.509 176.455 176.117 -0.286 0.000 0.984 163 I CA -0.596 60.709 61.300 0.009 0.000 1.214 163 I CB 1.806 39.828 38.000 0.036 0.000 1.365 163 I HN 0.702 nan 8.210 nan 0.000 0.469 164 S N 3.804 119.117 115.700 -0.646 0.000 2.593 164 S HA 0.062 4.528 4.470 -0.006 0.000 0.269 164 S C 1.136 175.359 174.600 -0.629 0.000 1.334 164 S CA -0.256 57.128 58.200 -1.361 0.000 1.015 164 S CB 0.795 63.439 63.200 -0.926 0.000 0.912 164 S HN 0.761 nan 8.310 nan 0.000 0.541 165 H N 1.804 120.506 119.070 -0.613 0.000 2.353 165 H HA -0.116 4.436 4.556 -0.006 0.000 0.300 165 H C 2.378 177.603 175.328 -0.172 0.000 1.090 165 H CA 1.909 57.819 56.048 -0.230 0.000 1.327 165 H CB -0.072 29.637 29.762 -0.088 0.000 1.383 165 H HN 0.790 nan 8.280 nan 0.000 0.508 166 R N 0.876 121.233 120.500 -0.239 0.000 2.096 166 R HA -0.179 4.157 4.340 -0.006 0.000 0.240 166 R C 2.395 178.526 176.300 -0.282 0.000 1.139 166 R CA 2.110 58.069 56.100 -0.235 0.000 0.952 166 R CB -0.288 29.925 30.300 -0.144 0.000 0.854 166 R HN 0.493 nan 8.270 nan 0.000 0.436 167 E N -0.364 119.644 120.200 -0.319 0.000 2.072 167 E HA -0.207 4.139 4.350 -0.006 0.000 0.191 167 E C 1.908 178.141 176.600 -0.612 0.000 0.985 167 E CA 1.290 57.423 56.400 -0.443 0.000 0.801 167 E CB -0.179 29.279 29.700 -0.402 0.000 0.750 167 E HN 0.447 nan 8.360 nan 0.000 0.452 168 c N 0.953 119.338 118.600 -0.358 0.000 2.432 168 c HA -0.013 4.554 4.570 -0.006 0.000 0.282 168 c C 1.767 175.839 174.090 -0.031 0.000 1.388 168 c CA 0.349 56.609 56.329 -0.114 0.000 1.777 168 c CB -0.891 41.665 42.510 0.076 0.000 1.882 168 c HN 0.405 nan 8.230 nan 0.000 0.520 169 Q N -0.115 119.572 119.800 -0.187 0.000 3.150 169 Q HA 0.097 4.433 4.340 -0.006 0.000 0.297 169 Q C 0.780 176.739 176.000 -0.067 0.000 1.382 169 Q CA -0.144 55.579 55.803 -0.134 0.000 1.059 169 Q CB -0.501 28.037 28.738 -0.334 0.000 1.559 169 Q HN 0.694 nan 8.270 nan 0.000 0.548 170 H N -0.030 119.081 119.070 0.070 0.000 2.829 170 H HA -0.350 4.202 4.556 -0.006 0.000 0.302 170 H C -0.010 175.251 175.328 -0.110 0.000 0.955 170 H CA 1.742 57.783 56.048 -0.010 0.000 1.088 170 H CB -0.227 29.520 29.762 -0.025 0.000 1.330 170 H HN 0.556 nan 8.280 nan 0.000 0.433 171 Y N -1.229 119.021 120.300 -0.084 0.000 2.858 171 Y HA 0.015 4.561 4.550 -0.006 0.000 0.196 171 Y C 1.702 177.379 175.900 -0.372 0.000 0.925 171 Y CA 0.512 58.439 58.100 -0.288 0.000 1.172 171 Y CB -0.437 37.917 38.460 -0.176 0.000 1.050 171 Y HN -0.092 nan 8.280 nan 0.000 0.460 172 Y N -0.257 120.198 120.300 0.258 0.000 2.453 172 Y HA 0.379 4.925 4.550 -0.006 0.000 0.247 172 Y C 1.242 177.226 175.900 0.140 0.000 1.124 172 Y CA -0.164 58.055 58.100 0.198 0.000 1.243 172 Y CB 0.216 38.835 38.460 0.266 0.000 1.213 172 Y HN 0.526 nan 8.280 nan 0.000 0.523 173 G N 0.476 109.406 108.800 0.218 0.000 2.566 173 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.280 173 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.280 173 G C 1.171 176.146 174.900 0.124 0.000 1.225 173 G CA 0.436 45.612 45.100 0.127 0.000 0.966 173 G HN 0.201 nan 8.290 nan 0.000 0.560 174 S N 0.917 116.677 115.700 0.100 0.000 2.607 174 S HA 0.080 4.546 4.470 -0.006 0.000 0.224 174 S C 1.804 176.489 174.600 0.142 0.000 0.969 174 S CA 1.467 59.729 58.200 0.104 0.000 0.927 174 S CB -0.085 63.160 63.200 0.074 0.000 0.772 174 S HN 0.561 nan 8.310 nan 0.000 0.533 175 E N 1.097 121.399 120.200 0.169 0.000 2.208 175 E HA -0.057 4.289 4.350 -0.006 0.000 0.193 175 E C 0.669 177.408 176.600 0.232 0.000 0.988 175 E CA 0.571 57.064 56.400 0.155 0.000 0.828 175 E CB -0.034 29.739 29.700 0.121 0.000 0.763 175 E HN 0.464 nan 8.360 nan 0.000 0.478 176 V N 0.482 120.581 119.914 0.308 0.000 2.465 176 V HA 0.336 4.452 4.120 -0.006 0.000 0.279 176 V C 0.271 176.581 176.094 0.361 0.000 1.045 176 V CA -0.712 61.793 62.300 0.342 0.000 0.938 176 V CB 1.198 33.206 31.823 0.307 0.000 0.986 176 V HN 0.052 nan 8.190 nan 0.000 0.467 177 T N 0.620 115.358 114.554 0.307 0.000 2.876 177 T HA 0.403 4.749 4.350 -0.006 0.000 0.277 177 T C 1.198 175.914 174.700 0.028 0.000 0.997 177 T CA 0.194 62.436 62.100 0.237 0.000 0.966 177 T CB 1.185 70.169 68.868 0.194 0.000 1.312 177 T HN 1.009 nan 8.240 nan 0.000 0.598 178 T N -2.120 112.357 114.554 -0.127 0.000 3.085 178 T HA 0.136 4.482 4.350 -0.006 0.000 0.263 178 T C 1.231 175.815 174.700 -0.194 0.000 1.127 178 T CA 0.302 62.246 62.100 -0.259 0.000 1.103 178 T CB -0.356 68.430 68.868 -0.137 0.000 0.921 178 T HN 0.634 nan 8.240 nan 0.000 0.510 179 K N 0.464 120.819 120.400 -0.075 0.000 2.417 179 K HA 0.343 4.659 4.320 -0.006 0.000 0.196 179 K C 0.138 176.752 176.600 0.022 0.000 1.023 179 K CA 0.139 56.379 56.287 -0.078 0.000 1.122 179 K CB 0.028 32.568 32.500 0.067 0.000 0.850 179 K HN 0.461 nan 8.250 nan 0.000 0.521 180 M N 0.881 120.493 119.600 0.021 0.000 2.591 180 M HA 0.418 4.894 4.480 -0.006 0.000 0.306 180 M C -0.900 175.440 176.300 0.066 0.000 1.190 180 M CA -0.790 54.550 55.300 0.068 0.000 0.889 180 M CB 2.271 34.936 32.600 0.109 0.000 1.728 180 M HN -0.143 nan 8.290 nan 0.000 0.458 181 L N 1.051 122.333 121.223 0.098 0.000 2.362 181 L HA 0.562 4.898 4.340 -0.006 0.000 0.275 181 L C -1.252 175.731 176.870 0.188 0.000 0.998 181 L CA -0.706 54.228 54.840 0.157 0.000 0.820 181 L CB 2.118 44.267 42.059 0.149 0.000 1.270 181 L HN 0.782 nan 8.230 nan 0.000 0.415 182 c N 2.929 121.638 118.600 0.181 0.000 2.358 182 c HA 0.901 5.467 4.570 -0.006 0.000 0.342 182 c C 0.367 174.574 174.090 0.196 0.000 1.234 182 c CA -0.481 55.962 56.329 0.190 0.000 1.969 182 c CB 0.737 43.357 42.510 0.183 0.000 2.346 182 c HN 0.857 nan 8.230 nan 0.000 0.525 183 A N 1.967 124.928 122.820 0.235 0.000 2.517 183 A HA 0.948 5.264 4.320 -0.006 0.000 0.297 183 A C -0.510 177.169 177.584 0.158 0.000 1.050 183 A CA 0.332 52.447 52.037 0.130 0.000 0.694 183 A CB 1.195 20.164 19.000 -0.052 0.000 1.277 183 A HN 1.556 nan 8.150 nan 0.000 0.400 184 A N 0.646 123.493 122.820 0.044 0.000 4.642 184 A HA 0.641 4.958 4.320 -0.006 0.000 0.248 184 A C 0.454 177.928 177.584 -0.184 0.000 0.987 184 A CA 0.400 52.425 52.037 -0.020 0.000 0.622 184 A CB -0.606 18.390 19.000 -0.006 0.000 1.769 184 A HN 1.052 nan 8.150 nan 0.000 0.864 185 Q N -1.607 117.946 119.800 -0.412 0.000 2.176 185 Q HA -0.349 3.988 4.340 -0.006 0.000 0.204 185 Q C -0.533 175.444 176.000 -0.038 0.000 0.988 185 Q CA 2.261 57.950 55.803 -0.191 0.000 1.133 185 Q CB -1.062 27.635 28.738 -0.069 0.000 1.416 185 Q HN 0.723 nan 8.270 nan 0.000 0.476 186 W N -2.678 118.616 121.300 -0.010 0.000 4.034 186 W HA -0.287 4.369 4.660 -0.007 0.000 0.345 186 W C 0.982 177.492 176.519 -0.015 0.000 1.308 186 W CA 0.550 57.886 57.345 -0.016 0.000 0.740 186 W CB -1.437 28.004 29.460 -0.031 0.000 2.404 186 W HN 0.086 nan 8.180 nan 0.000 1.353 187 K N -0.988 119.476 120.400 0.108 0.000 2.276 187 K HA 0.159 4.475 4.320 -0.006 0.000 0.198 187 K C 1.087 177.712 176.600 0.042 0.000 1.052 187 K CA 1.078 57.404 56.287 0.066 0.000 0.984 187 K CB 0.425 32.939 32.500 0.024 0.000 0.836 187 K HN 0.089 nan 8.250 nan 0.000 0.490 188 T N 0.564 115.133 114.554 0.024 0.000 2.912 188 T HA 0.440 4.786 4.350 -0.006 0.000 0.288 188 T C -1.742 172.981 174.700 0.038 0.000 1.030 188 T CA -0.493 61.613 62.100 0.010 0.000 1.020 188 T CB 1.451 70.304 68.868 -0.025 0.000 1.056 188 T HN 0.070 nan 8.240 nan 0.000 0.480 189 D N 0.297 120.721 120.400 0.039 0.000 2.807 189 D HA 0.308 4.944 4.640 -0.006 0.000 0.279 189 D C -0.690 175.644 176.300 0.057 0.000 1.247 189 D CA -0.272 53.772 54.000 0.074 0.000 0.749 189 D CB 1.185 42.048 40.800 0.105 0.000 1.264 189 D HN 0.599 nan 8.370 nan 0.000 0.421 190 S N -0.257 115.494 115.700 0.084 0.000 2.655 190 S HA 0.767 5.233 4.470 -0.006 0.000 0.265 190 S C 0.149 174.768 174.600 0.031 0.000 1.240 190 S CA -0.445 57.789 58.200 0.057 0.000 0.986 190 S CB 1.466 64.723 63.200 0.095 0.000 0.985 190 S HN 0.757 nan 8.310 nan 0.000 0.562 191 c N -0.436 118.174 118.600 0.017 0.000 3.276 191 c HA 0.518 5.084 4.570 -0.006 0.000 0.370 191 c C -1.345 172.759 174.090 0.024 0.000 1.624 191 c CA -0.502 55.842 56.329 0.025 0.000 1.179 191 c CB 0.714 43.245 42.510 0.034 0.000 1.909 191 c HN 0.997 nan 8.230 nan 0.000 0.434 192 Q N 0.580 120.412 119.800 0.054 0.000 2.315 192 Q HA 0.419 4.755 4.340 -0.006 0.000 0.289 192 Q C 0.997 177.016 176.000 0.031 0.000 1.044 192 Q CA 2.204 58.058 55.803 0.085 0.000 0.920 192 Q CB 0.198 29.025 28.738 0.148 0.000 1.214 192 Q HN 1.563 nan 8.270 nan 0.000 0.392 193 G N 2.355 111.162 108.800 0.012 0.000 2.232 193 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.226 193 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.226 193 G C 0.439 175.317 174.900 -0.037 0.000 0.996 193 G CA 0.162 45.134 45.100 -0.212 0.000 0.626 193 G HN 0.636 nan 8.290 nan 0.000 0.509 194 D N 1.013 121.415 120.400 0.003 0.000 2.360 194 D HA 0.229 4.866 4.640 -0.006 0.000 0.210 194 D C 1.251 177.607 176.300 0.093 0.000 1.047 194 D CA 0.557 54.598 54.000 0.069 0.000 0.854 194 D CB 0.296 41.118 40.800 0.037 0.000 0.936 194 D HN 0.350 nan 8.370 nan 0.000 0.514 195 S N -0.471 115.260 115.700 0.051 0.000 2.563 195 S HA 0.298 4.764 4.470 -0.006 0.000 0.284 195 S C 1.593 176.159 174.600 -0.056 0.000 1.331 195 S CA 0.800 59.004 58.200 0.006 0.000 1.047 195 S CB 1.036 64.248 63.200 0.021 0.000 0.859 195 S HN 0.467 nan 8.310 nan 0.000 0.514 196 G N 1.823 110.582 108.800 -0.068 0.000 2.267 196 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.257 196 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.257 196 G C 0.480 175.406 174.900 0.044 0.000 0.998 196 G CA 0.069 45.130 45.100 -0.066 0.000 0.620 196 G HN 1.139 nan 8.290 nan 0.000 0.529 197 G N 0.947 109.827 108.800 0.132 0.000 2.667 197 G HA2 0.544 4.500 3.960 -0.006 0.000 0.250 197 G HA3 0.544 4.500 3.960 -0.006 0.000 0.250 197 G C -1.853 173.197 174.900 0.250 0.000 1.212 197 G CA -0.082 45.178 45.100 0.266 0.000 0.874 197 G HN 0.397 nan 8.290 nan 0.000 0.561 198 P HA 0.248 nan 4.420 nan 0.000 0.284 198 P C -0.950 176.452 177.300 0.171 0.000 1.253 198 P CA -0.529 62.714 63.100 0.239 0.000 0.800 198 P CB 1.865 33.765 31.700 0.332 0.000 0.961 199 L N 5.066 126.332 121.223 0.072 0.000 2.301 199 L HA 0.337 4.673 4.340 -0.006 0.000 0.278 199 L C -1.034 175.790 176.870 -0.077 0.000 1.022 199 L CA -0.564 54.225 54.840 -0.085 0.000 0.854 199 L CB 0.848 42.721 42.059 -0.310 0.000 1.226 199 L HN 0.037 nan 8.230 nan 0.000 0.429 200 V N 4.529 124.414 119.914 -0.048 0.000 2.394 200 V HA 0.468 4.584 4.120 -0.006 0.000 0.282 200 V C -0.181 175.862 176.094 -0.085 0.000 1.031 200 V CA -0.391 61.861 62.300 -0.080 0.000 0.881 200 V CB 1.162 32.954 31.823 -0.051 0.000 0.982 200 V HN 0.868 nan 8.190 nan 0.000 0.451 201 c N 2.864 121.400 118.600 -0.107 0.000 2.561 201 c HA 0.574 5.141 4.570 -0.006 0.000 0.319 201 c C 0.727 174.764 174.090 -0.090 0.000 1.198 201 c CA -0.744 55.530 56.329 -0.092 0.000 1.665 201 c CB 1.649 44.100 42.510 -0.098 0.000 2.258 201 c HN 0.815 nan 8.230 nan 0.000 0.493 202 S N 2.226 117.886 115.700 -0.068 0.000 2.405 202 S HA 0.436 4.903 4.470 -0.006 0.000 0.291 202 S C -0.651 173.912 174.600 -0.060 0.000 1.137 202 S CA -0.262 57.902 58.200 -0.060 0.000 1.061 202 S CB -0.320 62.857 63.200 -0.038 0.000 1.001 202 S HN 0.648 nan 8.310 nan 0.000 0.507 203 L N 5.753 126.937 121.223 -0.065 0.000 2.301 203 L HA 0.397 4.734 4.340 -0.006 0.000 0.278 203 L C -0.113 176.728 176.870 -0.048 0.000 1.022 203 L CA -0.285 54.519 54.840 -0.060 0.000 0.854 203 L CB 0.395 42.414 42.059 -0.066 0.000 1.226 203 L HN 0.884 nan 8.230 nan 0.000 0.429 204 Q N 3.406 123.182 119.800 -0.040 0.000 2.460 204 Q HA -0.217 4.119 4.340 -0.006 0.000 0.311 204 Q C 0.965 176.949 176.000 -0.027 0.000 1.396 204 Q CA 0.736 56.521 55.803 -0.030 0.000 0.838 204 Q CB -1.504 27.218 28.738 -0.028 0.000 1.140 204 Q HN 1.178 nan 8.270 nan 0.000 0.415 205 G N -0.052 108.732 108.800 -0.026 0.000 2.168 205 G HA2 -0.391 3.565 3.960 -0.006 0.000 0.263 205 G HA3 -0.391 3.565 3.960 -0.006 0.000 0.263 205 G C 0.019 174.905 174.900 -0.024 0.000 0.977 205 G CA 0.610 45.698 45.100 -0.020 0.000 0.659 205 G HN 0.456 nan 8.290 nan 0.000 0.533 206 R N -0.094 120.383 120.500 -0.038 0.000 2.513 206 R HA 0.590 4.926 4.340 -0.006 0.000 0.301 206 R C 0.519 176.769 176.300 -0.083 0.000 0.968 206 R CA -1.139 54.930 56.100 -0.052 0.000 0.872 206 R CB 0.374 30.645 30.300 -0.050 0.000 1.177 206 R HN 0.074 nan 8.270 nan 0.000 0.444 207 M N 3.365 122.897 119.600 -0.112 0.000 2.268 207 M HA 0.135 4.611 4.480 -0.006 0.000 0.349 207 M C -0.485 175.669 176.300 -0.243 0.000 1.485 207 M CA 0.651 55.836 55.300 -0.192 0.000 1.094 207 M CB 0.675 33.104 32.600 -0.285 0.000 1.843 207 M HN 0.567 nan 8.290 nan 0.000 0.460 208 T N 3.861 118.286 114.554 -0.215 0.000 2.876 208 T HA 0.401 4.747 4.350 -0.006 0.000 0.289 208 T C -0.152 174.429 174.700 -0.198 0.000 1.014 208 T CA -0.731 61.253 62.100 -0.192 0.000 0.986 208 T CB 2.165 70.961 68.868 -0.120 0.000 1.021 208 T HN 0.546 nan 8.240 nan 0.000 0.458 209 L N 3.795 124.909 121.223 -0.182 0.000 2.462 209 L HA 0.206 4.543 4.340 -0.006 0.000 0.283 209 L C 0.854 177.683 176.870 -0.068 0.000 1.166 209 L CA 0.471 55.233 54.840 -0.130 0.000 0.964 209 L CB -0.177 41.821 42.059 -0.102 0.000 1.294 209 L HN 0.807 nan 8.230 nan 0.000 0.449 210 T N 2.462 116.974 114.554 -0.071 0.000 3.009 210 T HA 0.152 4.498 4.350 -0.006 0.000 0.258 210 T C 0.762 175.453 174.700 -0.015 0.000 1.063 210 T CA 0.723 62.793 62.100 -0.051 0.000 1.139 210 T CB 0.399 69.218 68.868 -0.081 0.000 0.890 210 T HN 0.710 nan 8.240 nan 0.000 0.471 211 G N -0.007 108.788 108.800 -0.007 0.000 2.695 211 G HA2 0.685 4.641 3.960 -0.006 0.000 0.290 211 G HA3 0.685 4.641 3.960 -0.006 0.000 0.290 211 G C -1.838 173.147 174.900 0.141 0.000 1.410 211 G CA -0.811 44.334 45.100 0.075 0.000 0.844 211 G HN 0.252 nan 8.290 nan 0.000 0.478 212 I N 0.679 121.368 120.570 0.200 0.000 2.466 212 I HA 0.256 4.422 4.170 -0.006 0.000 0.289 212 I C 0.007 176.231 176.117 0.177 0.000 1.026 212 I CA -1.042 60.355 61.300 0.162 0.000 1.078 212 I CB 2.314 40.341 38.000 0.046 0.000 1.249 212 I HN 0.150 nan 8.210 nan 0.000 0.429 213 V N 5.070 125.088 119.914 0.172 0.000 2.509 213 V HA -0.052 4.064 4.120 -0.006 0.000 0.297 213 V C 0.894 176.930 176.094 -0.098 0.000 1.014 213 V CA 0.848 63.103 62.300 -0.075 0.000 1.127 213 V CB 0.701 32.540 31.823 0.026 0.000 0.925 213 V HN 0.995 nan 8.190 nan 0.000 0.480 214 S N 5.183 120.745 115.700 -0.230 0.000 3.249 214 S HA 0.332 4.799 4.470 -0.006 0.000 0.237 214 S C 0.044 174.644 174.600 -0.001 0.000 1.007 214 S CA 0.046 58.244 58.200 -0.004 0.000 0.811 214 S CB 0.548 63.795 63.200 0.077 0.000 0.832 214 S HN 0.879 nan 8.310 nan 0.000 0.573 215 W N 0.051 121.173 121.300 -0.297 0.000 2.961 215 W HA 0.652 5.308 4.660 -0.007 0.000 0.368 215 W C -0.573 175.808 176.519 -0.229 0.000 1.213 215 W CA -0.554 56.618 57.345 -0.288 0.000 1.173 215 W CB 0.415 29.707 29.460 -0.279 0.000 1.487 215 W HN 0.671 nan 8.180 nan 0.000 0.585 216 G N 1.164 110.096 108.800 0.220 0.000 2.404 216 G HA2 0.385 4.341 3.960 -0.006 0.000 0.298 216 G HA3 0.385 4.341 3.960 -0.006 0.000 0.298 216 G C -1.944 173.129 174.900 0.288 0.000 1.577 216 G CA -1.112 44.066 45.100 0.130 0.000 0.847 216 G HN 0.675 nan 8.290 nan 0.000 0.598 220 c N 0.042 118.676 118.600 0.056 0.000 2.432 220 c HA 0.738 5.304 4.570 -0.006 0.000 0.334 220 c C 0.959 175.088 174.090 0.065 0.000 1.155 220 c CA 0.624 56.990 56.329 0.062 0.000 1.335 220 c CB 0.050 42.593 42.510 0.054 0.000 1.964 220 c HN 2.487 nan 8.230 nan 0.000 0.444 221 A N 3.121 125.999 122.820 0.095 0.000 2.905 221 A HA -0.166 4.150 4.320 -0.006 0.000 0.260 221 A C 0.445 178.090 177.584 0.101 0.000 1.398 221 A CA 1.294 53.411 52.037 0.132 0.000 0.840 221 A CB -2.046 17.016 19.000 0.103 0.000 1.059 221 A HN 0.824 nan 8.150 nan 0.000 0.647 222 L N -1.186 120.049 121.223 0.020 0.000 2.564 222 L HA 0.182 4.518 4.340 -0.006 0.000 0.158 222 L C 1.632 178.278 176.870 -0.373 0.000 1.506 222 L CA 0.199 54.967 54.840 -0.120 0.000 3.117 222 L CB -0.461 41.524 42.059 -0.122 0.000 2.996 222 L HN 0.432 nan 8.230 nan 0.000 0.992 223 D N 0.630 119.646 120.400 -2.307 0.000 3.044 223 D HA -0.191 4.445 4.640 -0.006 0.000 0.205 223 D C -0.131 175.427 176.300 -1.237 0.000 1.166 223 D CA 1.286 54.292 54.000 -1.657 0.000 0.701 223 D CB -0.577 39.542 40.800 -1.136 0.000 1.028 223 D HN 0.224 nan 8.370 nan 0.000 0.396 224 K N 0.042 119.927 120.400 -0.859 0.000 2.753 224 K HA 0.323 4.640 4.320 -0.006 0.000 0.185 224 K C -2.529 174.086 176.600 0.025 0.000 1.071 224 K CA -1.571 54.446 56.287 -0.450 0.000 0.999 224 K CB 1.752 34.090 32.500 -0.270 0.000 1.244 224 K HN 0.013 nan 8.250 nan 0.000 0.594 225 P HA 0.042 nan 4.420 nan 0.000 0.272 225 P C 0.497 177.961 177.300 0.274 0.000 1.240 225 P CA -0.192 63.138 63.100 0.384 0.000 0.791 225 P CB 0.664 32.611 31.700 0.410 0.000 0.978 226 G N -0.174 108.740 108.800 0.190 0.000 2.467 226 G HA2 0.442 4.399 3.960 -0.006 0.000 0.257 226 G HA3 0.442 4.399 3.960 -0.006 0.000 0.257 226 G C -0.888 173.877 174.900 -0.225 0.000 1.227 226 G CA -0.304 44.770 45.100 -0.042 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 V N 1.926 121.387 119.914 -0.756 0.000 2.459 227 V HA 0.436 4.552 4.120 -0.006 0.000 0.295 227 V C -1.017 174.567 176.094 -0.850 0.000 1.029 227 V CA -0.668 61.121 62.300 -0.852 0.000 0.874 227 V CB 0.906 31.638 31.823 -1.818 0.000 0.985 227 V HN 0.618 nan 8.190 nan 0.000 0.438 228 Y N 0.875 121.041 120.300 -0.223 0.000 2.446 228 Y HA 0.475 5.021 4.550 -0.007 0.000 0.345 228 Y C 0.835 176.704 175.900 -0.052 0.000 0.984 228 Y CA -0.938 57.100 58.100 -0.103 0.000 1.058 228 Y CB 1.754 40.183 38.460 -0.053 0.000 1.220 228 Y HN 0.525 nan 8.280 nan 0.000 0.455 229 T N 3.274 117.883 114.554 0.092 0.000 2.817 229 T HA 0.094 4.440 4.350 -0.006 0.000 0.295 229 T C 0.380 175.143 174.700 0.104 0.000 0.958 229 T CA -0.365 61.772 62.100 0.062 0.000 1.157 229 T CB -0.078 68.746 68.868 -0.073 0.000 0.898 229 T HN 0.405 nan 8.240 nan 0.000 0.536 230 R N 3.963 124.546 120.500 0.139 0.000 2.459 230 R HA 0.131 4.467 4.340 -0.006 0.000 0.301 230 R C 1.167 177.598 176.300 0.219 0.000 1.286 230 R CA -0.270 55.881 56.100 0.084 0.000 1.046 230 R CB -0.346 29.871 30.300 -0.138 0.000 1.071 230 R HN 0.536 nan 8.270 nan 0.000 0.512 231 V N 2.392 122.402 119.914 0.160 0.000 2.380 231 V HA -0.338 3.778 4.120 -0.006 0.000 0.251 231 V C 2.291 178.505 176.094 0.199 0.000 1.063 231 V CA 2.294 64.709 62.300 0.190 0.000 1.055 231 V CB -0.534 31.342 31.823 0.088 0.000 0.657 231 V HN 0.879 nan 8.190 nan 0.000 0.455 232 S N 0.019 115.785 115.700 0.110 0.000 2.400 232 S HA -0.264 4.202 4.470 -0.006 0.000 0.232 232 S C 1.631 176.168 174.600 -0.106 0.000 1.025 232 S CA 1.714 59.929 58.200 0.025 0.000 0.993 232 S CB -0.662 62.549 63.200 0.018 0.000 0.808 232 S HN 0.718 nan 8.310 nan 0.000 0.478 233 H N -0.305 118.575 119.070 -0.317 0.000 2.536 233 H HA 0.403 4.956 4.556 -0.006 0.000 0.276 233 H C -0.057 174.910 175.328 -0.602 0.000 1.019 233 H CA -0.501 55.192 56.048 -0.591 0.000 1.159 233 H CB -0.401 29.042 29.762 -0.532 0.000 1.373 233 H HN 0.553 nan 8.280 nan 0.000 0.584 234 F N -1.189 118.781 119.950 0.034 0.000 2.781 234 F HA 0.183 4.706 4.527 -0.006 0.000 0.322 234 F C 1.403 177.311 175.800 0.181 0.000 1.108 234 F CA -0.064 58.014 58.000 0.129 0.000 1.179 234 F CB 0.376 39.443 39.000 0.113 0.000 1.072 234 F HN 0.034 nan 8.300 nan 0.000 0.545 235 L N 0.807 122.141 121.223 0.185 0.000 2.081 235 L HA -0.173 4.163 4.340 -0.006 0.000 0.212 235 L C -0.507 176.445 176.870 0.136 0.000 1.080 235 L CA 1.678 56.598 54.840 0.132 0.000 0.754 235 L CB -1.710 40.377 42.059 0.045 0.000 0.893 235 L HN 0.097 nan 8.230 nan 0.000 0.433 236 P HA -0.200 nan 4.420 nan 0.000 0.215 236 P C 1.269 178.677 177.300 0.180 0.000 1.157 236 P CA 1.165 64.340 63.100 0.124 0.000 0.859 236 P CB -0.108 31.663 31.700 0.119 0.000 0.786 237 W N 0.407 121.787 121.300 0.133 0.000 2.363 237 W HA -0.139 4.517 4.660 -0.007 0.000 0.296 237 W C 1.887 178.521 176.519 0.193 0.000 1.212 237 W CA 1.347 58.820 57.345 0.214 0.000 1.260 237 W CB -0.720 28.946 29.460 0.343 0.000 1.131 237 W HN -0.203 nan 8.180 nan 0.000 0.530 238 I N 0.397 121.131 120.570 0.274 0.000 2.163 238 I HA -0.307 3.859 4.170 -0.006 0.000 0.240 238 I C 2.649 178.626 176.117 -0.233 0.000 1.081 238 I CA 1.572 62.852 61.300 -0.033 0.000 1.353 238 I CB -0.691 37.373 38.000 0.106 0.000 1.054 238 I HN -0.100 nan 8.210 nan 0.000 0.407 239 R N 0.659 121.083 120.500 -0.126 0.000 2.105 239 R HA -0.162 4.174 4.340 -0.006 0.000 0.239 239 R C 2.563 178.727 176.300 -0.226 0.000 1.135 239 R CA 1.910 57.912 56.100 -0.164 0.000 0.967 239 R CB -0.423 29.826 30.300 -0.085 0.000 0.861 239 R HN 0.492 nan 8.270 nan 0.000 0.442 240 S N -0.146 115.405 115.700 -0.247 0.000 2.402 240 S HA -0.120 4.346 4.470 -0.006 0.000 0.229 240 S C 1.562 175.855 174.600 -0.511 0.000 1.021 240 S CA 0.819 58.812 58.200 -0.343 0.000 0.974 240 S CB -0.258 62.728 63.200 -0.356 0.000 0.800 240 S HN 0.412 nan 8.310 nan 0.000 0.484 241 H N 1.292 120.049 119.070 -0.522 0.000 2.553 241 H HA 0.169 4.721 4.556 -0.006 0.000 0.265 241 H C 1.676 176.646 175.328 -0.597 0.000 0.964 241 H CA 1.411 57.119 56.048 -0.566 0.000 1.156 241 H CB 0.170 29.419 29.762 -0.855 0.000 1.411 241 H HN 0.742 nan 8.280 nan 0.000 0.558 242 T N -2.585 111.626 114.554 -0.573 0.000 3.069 242 T HA 0.148 4.494 4.350 -0.006 0.000 0.252 242 T C 1.598 176.178 174.700 -0.200 0.000 1.053 242 T CA -0.290 61.359 62.100 -0.750 0.000 0.964 242 T CB 0.673 68.915 68.868 -1.045 0.000 1.005 242 T HN 0.115 nan 8.240 nan 0.000 0.532 243 K N 1.061 121.376 120.400 -0.142 0.000 1.979 243 K HA 0.225 4.541 4.320 -0.006 0.000 0.213 243 K C 0.949 177.568 176.600 0.031 0.000 1.036 243 K CA 0.904 57.163 56.287 -0.048 0.000 0.954 243 K CB 0.109 32.560 32.500 -0.081 0.000 0.743 243 K HN 0.497 nan 8.250 nan 0.000 0.443 244 E N 0.000 120.208 120.200 0.014 0.000 2.725 244 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 244 E CA 0.000 56.423 56.400 0.038 0.000 0.976 244 E CB 0.000 29.713 29.700 0.021 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440