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 1uz6_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLEVPWTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATXXXX DATA SEQUENCE XXPIVKSFNR N 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 1.149 121.722 120.570 0.004 0.000 2.533 2 I HA 0.171 4.345 4.170 0.007 0.000 0.284 2 I C 0.004 176.140 176.117 0.033 0.000 1.109 2 I CA -0.272 61.036 61.300 0.014 0.000 1.412 2 I CB 0.625 38.627 38.000 0.003 0.000 1.396 2 I HN 0.059 nan 8.210 nan 0.000 0.543 3 V N 7.629 127.569 119.914 0.043 0.000 2.370 3 V HA 0.322 4.446 4.120 0.007 0.000 0.279 3 V C 0.287 176.423 176.094 0.071 0.000 1.029 3 V CA -0.644 61.690 62.300 0.057 0.000 0.870 3 V CB 1.321 33.175 31.823 0.050 0.000 0.984 3 V HN 0.557 nan 8.190 nan 0.000 0.451 4 M N 3.884 123.537 119.600 0.089 0.000 2.113 4 M HA 0.409 4.892 4.480 0.007 0.000 0.352 4 M C -0.061 176.305 176.300 0.108 0.000 1.170 4 M CA -0.004 55.361 55.300 0.107 0.000 1.053 4 M CB 1.017 33.685 32.600 0.113 0.000 1.601 4 M HN 0.532 nan 8.290 nan 0.000 0.459 5 T N 4.737 119.351 114.554 0.100 0.000 2.794 5 T HA 0.652 5.005 4.350 0.007 0.000 0.280 5 T C -0.137 174.628 174.700 0.107 0.000 0.987 5 T CA -0.729 61.425 62.100 0.091 0.000 0.993 5 T CB 1.551 70.460 68.868 0.068 0.000 0.939 5 T HN 0.661 nan 8.240 nan 0.000 0.449 6 Q N 1.119 120.981 119.800 0.104 0.000 2.418 6 Q HA 0.779 5.123 4.340 0.007 0.000 0.282 6 Q C -1.084 174.959 176.000 0.071 0.000 1.044 6 Q CA -1.436 54.435 55.803 0.113 0.000 0.813 6 Q CB 1.738 30.573 28.738 0.161 0.000 1.428 6 Q HN 0.650 nan 8.270 nan 0.000 0.402 7 A N 0.822 123.685 122.820 0.072 0.000 2.466 7 A HA 0.457 4.781 4.320 0.007 0.000 0.238 7 A C 0.992 178.559 177.584 -0.028 0.000 1.074 7 A CA 0.400 52.465 52.037 0.046 0.000 0.774 7 A CB 0.150 19.198 19.000 0.080 0.000 1.015 7 A HN 1.000 nan 8.150 nan 0.000 0.498 8 A N 0.898 123.651 122.820 -0.113 0.000 2.067 8 A HA 0.425 4.749 4.320 0.007 0.000 0.217 8 A C 0.162 177.292 177.584 -0.757 0.000 1.156 8 A CA 0.793 52.565 52.037 -0.442 0.000 0.683 8 A CB -0.215 18.454 19.000 -0.551 0.000 0.808 8 A HN 0.687 nan 8.150 nan 0.000 0.455 9 F N -0.981 118.998 119.950 0.048 0.000 2.581 9 F HA 0.428 4.958 4.527 0.006 0.000 0.311 9 F C 0.501 176.333 175.800 0.053 0.000 1.113 9 F CA -0.764 57.267 58.000 0.052 0.000 0.935 9 F CB 1.576 40.601 39.000 0.042 0.000 1.232 9 F HN 0.012 nan 8.300 nan 0.000 0.445 10 S N 1.942 117.784 115.700 0.236 0.000 2.603 10 S HA 0.352 4.826 4.470 0.007 0.000 0.268 10 S C -0.064 174.620 174.600 0.141 0.000 1.317 10 S CA -0.970 57.317 58.200 0.146 0.000 1.012 10 S CB 0.542 63.798 63.200 0.093 0.000 0.926 10 S HN 0.581 nan 8.310 nan 0.000 0.539 11 N N 2.735 121.489 118.700 0.090 0.000 2.441 11 N HA 0.189 4.933 4.740 0.007 0.000 0.251 11 N C -2.457 173.095 175.510 0.070 0.000 1.242 11 N CA -0.746 52.345 53.050 0.069 0.000 0.898 11 N CB -0.112 38.401 38.487 0.043 0.000 1.100 11 N HN 0.560 nan 8.380 nan 0.000 0.443 12 P HA 0.037 nan 4.420 nan 0.000 0.268 12 P C -0.617 176.714 177.300 0.052 0.000 1.204 12 P CA 0.078 63.231 63.100 0.088 0.000 0.768 12 P CB 0.642 32.410 31.700 0.114 0.000 0.842 13 V N 3.835 123.772 119.914 0.037 0.000 2.443 13 V HA 0.196 4.320 4.120 0.007 0.000 0.293 13 V C 0.439 176.521 176.094 -0.019 0.000 1.021 13 V CA -0.441 61.859 62.300 0.000 0.000 0.848 13 V CB 1.688 33.503 31.823 -0.014 0.000 0.998 13 V HN 0.495 nan 8.190 nan 0.000 0.424 14 T N 6.041 120.578 114.554 -0.029 0.000 2.930 14 T HA 0.376 4.730 4.350 0.007 0.000 0.306 14 T C 0.303 174.970 174.700 -0.055 0.000 1.045 14 T CA -0.182 61.890 62.100 -0.047 0.000 1.134 14 T CB 0.371 69.215 68.868 -0.040 0.000 0.961 14 T HN 0.367 nan 8.240 nan 0.000 0.545 15 L N 2.418 123.602 121.223 -0.064 0.000 2.490 15 L HA 0.299 4.643 4.340 0.007 0.000 0.274 15 L C 1.705 178.542 176.870 -0.055 0.000 1.201 15 L CA 0.504 55.308 54.840 -0.060 0.000 0.869 15 L CB -0.135 41.887 42.059 -0.062 0.000 1.123 15 L HN 1.069 nan 8.230 nan 0.000 0.484 16 G N 1.671 110.436 108.800 -0.058 0.000 2.179 16 G HA2 -0.266 3.698 3.960 0.007 0.000 0.260 16 G HA3 -0.266 3.698 3.960 0.007 0.000 0.260 16 G C 0.376 175.239 174.900 -0.062 0.000 0.977 16 G CA 0.325 45.391 45.100 -0.057 0.000 0.641 16 G HN 0.606 nan 8.290 nan 0.000 0.533 17 T N 0.844 115.359 114.554 -0.065 0.000 2.943 17 T HA 0.610 4.964 4.350 0.007 0.000 0.284 17 T C 0.736 175.384 174.700 -0.086 0.000 1.015 17 T CA 0.500 62.561 62.100 -0.065 0.000 1.042 17 T CB 1.014 69.851 68.868 -0.051 0.000 1.055 17 T HN 0.870 nan 8.240 nan 0.000 0.500 18 S N 1.788 117.435 115.700 -0.088 0.000 2.523 18 S HA 0.680 5.154 4.470 0.007 0.000 0.275 18 S C -0.007 174.525 174.600 -0.113 0.000 1.281 18 S CA -1.000 57.131 58.200 -0.115 0.000 1.050 18 S CB 1.048 64.184 63.200 -0.106 0.000 0.937 18 S HN 0.872 nan 8.310 nan 0.000 0.492 19 A N 2.687 125.416 122.820 -0.152 0.000 2.303 19 A HA 0.750 5.074 4.320 0.007 0.000 0.317 19 A C 0.092 177.577 177.584 -0.166 0.000 1.149 19 A CA -0.745 51.203 52.037 -0.147 0.000 0.822 19 A CB 0.921 19.814 19.000 -0.179 0.000 1.131 19 A HN 0.742 nan 8.150 nan 0.000 0.493 20 S N 0.782 116.406 115.700 -0.126 0.000 2.707 20 S HA 0.559 5.033 4.470 0.007 0.000 0.303 20 S C -0.880 173.666 174.600 -0.090 0.000 1.132 20 S CA -0.196 57.934 58.200 -0.118 0.000 1.046 20 S CB 0.569 63.729 63.200 -0.067 0.000 1.004 20 S HN 0.524 nan 8.310 nan 0.000 0.483 21 I N 3.322 123.817 120.570 -0.125 0.000 2.406 21 I HA 0.375 4.549 4.170 0.007 0.000 0.290 21 I C 0.209 176.390 176.117 0.108 0.000 0.999 21 I CA -0.279 61.008 61.300 -0.022 0.000 1.124 21 I CB 1.934 39.893 38.000 -0.068 0.000 1.289 21 I HN 0.572 nan 8.210 nan 0.000 0.441 22 S N 4.594 120.408 115.700 0.189 0.000 2.651 22 S HA 0.715 5.189 4.470 0.007 0.000 0.291 22 S C -0.672 174.143 174.600 0.358 0.000 1.141 22 S CA -0.761 57.597 58.200 0.264 0.000 1.027 22 S CB 2.118 65.406 63.200 0.146 0.000 1.043 22 S HN 0.724 nan 8.310 nan 0.000 0.530 23 c N 1.581 120.415 118.600 0.390 0.000 2.880 23 c HA 0.723 5.297 4.570 0.007 0.000 0.320 23 c C -1.032 173.190 174.090 0.220 0.000 1.176 23 c CA -0.461 56.060 56.329 0.319 0.000 1.390 23 c CB 1.043 43.733 42.510 0.300 0.000 1.846 23 c HN 1.083 nan 8.230 nan 0.000 0.478 24 R N 2.617 123.190 120.500 0.122 0.000 2.670 24 R HA 0.673 5.017 4.340 0.007 0.000 0.289 24 R C -0.907 175.434 176.300 0.068 0.000 0.965 24 R CA -0.244 55.852 56.100 -0.006 0.000 0.899 24 R CB 2.201 32.489 30.300 -0.020 0.000 1.173 24 R HN 0.720 nan 8.270 nan 0.000 0.456 25 S N -0.078 115.640 115.700 0.030 0.000 2.509 25 S HA 0.127 4.601 4.470 0.007 0.000 0.297 25 S C 0.932 175.558 174.600 0.044 0.000 1.118 25 S CA -0.635 57.632 58.200 0.111 0.000 1.074 25 S CB 1.374 64.714 63.200 0.233 0.000 1.038 25 S HN 0.689 nan 8.310 nan 0.000 0.498 26 S N 2.363 118.093 115.700 0.049 0.000 2.607 26 S HA 0.051 4.525 4.470 0.007 0.000 0.224 26 S C 0.970 175.584 174.600 0.024 0.000 0.969 26 S CA 0.771 58.989 58.200 0.029 0.000 0.927 26 S CB -0.256 62.961 63.200 0.029 0.000 0.772 26 S HN 0.915 nan 8.310 nan 0.000 0.533 27 S N 0.492 116.228 115.700 0.059 0.000 2.551 27 S HA 0.065 4.539 4.470 0.007 0.000 0.276 27 S C 0.922 175.548 174.600 0.042 0.000 1.051 27 S CA 0.073 58.296 58.200 0.040 0.000 1.377 27 S CB -0.902 62.312 63.200 0.024 0.000 1.208 27 S HN 0.536 nan 8.310 nan 0.000 0.656 28 N N 2.424 121.162 118.700 0.063 0.000 2.449 28 N HA 0.269 5.013 4.740 0.007 0.000 0.191 28 N C 1.403 176.936 175.510 0.039 0.000 1.161 28 N CA 1.045 54.130 53.050 0.057 0.000 0.863 28 N CB -0.451 38.086 38.487 0.084 0.000 0.980 28 N HN 0.870 nan 8.380 nan 0.000 0.458 29 G N -0.116 108.704 108.800 0.035 0.000 2.199 29 G HA2 -0.271 3.693 3.960 0.007 0.000 0.254 29 G HA3 -0.271 3.693 3.960 0.007 0.000 0.254 29 G C -0.087 174.795 174.900 -0.030 0.000 0.982 29 G CA 0.273 45.377 45.100 0.006 0.000 0.632 29 G HN 0.407 nan 8.290 nan 0.000 0.529 30 I N 1.856 122.396 120.570 -0.049 0.000 2.428 30 I HA 0.363 4.537 4.170 0.007 0.000 0.289 30 I C 0.327 176.273 176.117 -0.284 0.000 1.019 30 I CA -0.261 60.904 61.300 -0.226 0.000 1.351 30 I CB 1.527 39.302 38.000 -0.376 0.000 1.412 30 I HN -0.018 nan 8.210 nan 0.000 0.513 31 T N 5.770 120.122 114.554 -0.338 0.000 2.733 31 T HA 0.268 4.622 4.350 0.007 0.000 0.294 31 T C -0.219 174.190 174.700 -0.485 0.000 0.956 31 T CA -0.137 61.808 62.100 -0.259 0.000 0.987 31 T CB 0.018 68.796 68.868 -0.151 0.000 0.920 31 T HN 0.219 nan 8.240 nan 0.000 0.470 32 Y N 3.539 123.710 120.300 -0.215 0.000 2.830 32 Y HA 0.388 4.942 4.550 0.007 0.000 0.371 32 Y C 0.085 175.743 175.900 -0.403 0.000 1.246 32 Y CA -0.704 57.233 58.100 -0.273 0.000 1.890 32 Y CB -0.222 38.164 38.460 -0.122 0.000 1.995 32 Y HN 0.418 nan 8.280 nan 0.000 0.430 33 L N 1.087 121.922 121.223 -0.646 0.000 2.329 33 L HA 0.606 4.950 4.340 0.007 0.000 0.279 33 L C -1.563 174.793 176.870 -0.857 0.000 1.014 33 L CA -0.941 53.495 54.840 -0.672 0.000 0.814 33 L CB 0.841 42.383 42.059 -0.862 0.000 1.257 33 L HN 0.120 nan 8.230 nan 0.000 0.424 34 Y N 2.217 122.361 120.300 -0.259 0.000 2.512 34 Y HA 0.555 5.109 4.550 0.006 0.000 0.348 34 Y C -1.306 174.441 175.900 -0.255 0.000 0.990 34 Y CA -0.545 57.493 58.100 -0.103 0.000 1.033 34 Y CB 1.596 40.143 38.460 0.145 0.000 1.259 34 Y HN 0.531 nan 8.280 nan 0.000 0.461 35 W N 2.072 123.440 121.300 0.114 0.000 2.656 35 W HA 0.644 5.308 4.660 0.007 0.000 0.327 35 W C -1.484 175.023 176.519 -0.019 0.000 1.041 35 W CA -0.761 56.677 57.345 0.156 0.000 1.229 35 W CB 1.189 30.739 29.460 0.150 0.000 1.397 35 W HN 0.352 nan 8.180 nan 0.000 0.479 36 Y N 2.884 123.486 120.300 0.504 0.000 2.485 36 Y HA 0.593 5.148 4.550 0.007 0.000 0.345 36 Y C -0.243 175.814 175.900 0.262 0.000 0.998 36 Y CA -1.260 57.036 58.100 0.327 0.000 1.059 36 Y CB 1.786 40.410 38.460 0.274 0.000 1.234 36 Y HN 0.161 nan 8.280 nan 0.000 0.461 37 L N 3.394 124.737 121.223 0.199 0.000 2.322 37 L HA 0.517 4.861 4.340 0.007 0.000 0.281 37 L C -1.155 175.719 176.870 0.006 0.000 1.014 37 L CA -0.635 54.126 54.840 -0.131 0.000 0.815 37 L CB 1.776 43.644 42.059 -0.317 0.000 1.247 37 L HN 0.742 nan 8.230 nan 0.000 0.421 38 Q N 5.143 124.947 119.800 0.007 0.000 2.357 38 Q HA 0.339 4.683 4.340 0.007 0.000 0.266 38 Q C -1.153 174.839 176.000 -0.013 0.000 1.021 38 Q CA -0.690 55.139 55.803 0.043 0.000 0.784 38 Q CB 1.512 30.346 28.738 0.160 0.000 1.243 38 Q HN 0.553 nan 8.270 nan 0.000 0.465 39 K N 3.871 124.260 120.400 -0.017 0.000 2.118 39 K HA 0.379 4.703 4.320 0.007 0.000 0.264 39 K C -2.424 174.186 176.600 0.016 0.000 1.000 39 K CA -1.860 54.425 56.287 -0.004 0.000 0.929 39 K CB 0.584 33.084 32.500 -0.002 0.000 1.021 39 K HN 0.447 nan 8.250 nan 0.000 0.463 40 P HA -0.069 nan 4.420 nan 0.000 0.261 40 P C 0.442 177.758 177.300 0.028 0.000 1.183 40 P CA 0.838 63.961 63.100 0.039 0.000 0.761 40 P CB 0.258 31.988 31.700 0.051 0.000 0.785 41 G N 1.540 110.355 108.800 0.026 0.000 2.153 41 G HA2 -0.270 3.694 3.960 0.007 0.000 0.252 41 G HA3 -0.270 3.694 3.960 0.007 0.000 0.252 41 G C 0.008 174.910 174.900 0.003 0.000 0.994 41 G CA -0.028 45.081 45.100 0.015 0.000 0.698 41 G HN 0.581 nan 8.290 nan 0.000 0.521 42 Q N -0.474 119.326 119.800 -0.000 0.000 2.484 42 Q HA 0.666 5.010 4.340 0.007 0.000 0.285 42 Q C 0.416 176.403 176.000 -0.022 0.000 1.097 42 Q CA -0.151 55.646 55.803 -0.010 0.000 0.802 42 Q CB 1.833 30.568 28.738 -0.005 0.000 1.444 42 Q HN 0.579 nan 8.270 nan 0.000 0.429 43 S N 0.510 116.190 115.700 -0.035 0.000 2.614 43 S HA 0.543 5.016 4.470 0.007 0.000 0.265 43 S C -2.388 172.185 174.600 -0.045 0.000 1.303 43 S CA -1.097 57.067 58.200 -0.060 0.000 1.000 43 S CB 0.390 63.549 63.200 -0.070 0.000 0.935 43 S HN 0.287 nan 8.310 nan 0.000 0.551 44 P HA 0.215 nan 4.420 nan 0.000 0.269 44 P C -1.011 176.338 177.300 0.082 0.000 1.215 44 P CA -0.272 62.819 63.100 -0.016 0.000 0.780 44 P CB 0.207 31.799 31.700 -0.180 0.000 0.898 45 Q N 1.463 121.370 119.800 0.178 0.000 2.337 45 Q HA 0.522 4.866 4.340 0.007 0.000 0.270 45 Q C -1.164 174.965 176.000 0.214 0.000 1.043 45 Q CA -1.259 54.643 55.803 0.164 0.000 0.794 45 Q CB 1.323 30.089 28.738 0.046 0.000 1.281 45 Q HN 0.176 nan 8.270 nan 0.000 0.446 46 L N 3.695 124.986 121.223 0.114 0.000 2.499 46 L HA 0.073 4.417 4.340 0.007 0.000 0.273 46 L C -0.274 176.538 176.870 -0.096 0.000 1.195 46 L CA 0.524 55.230 54.840 -0.224 0.000 0.882 46 L CB 0.353 42.313 42.059 -0.166 0.000 1.133 46 L HN 0.983 nan 8.230 nan 0.000 0.483 47 L N 5.071 126.238 121.223 -0.093 0.000 2.347 47 L HA 0.323 4.667 4.340 0.007 0.000 0.196 47 L C 0.160 177.050 176.870 0.033 0.000 1.072 47 L CA 0.279 55.079 54.840 -0.066 0.000 0.817 47 L CB 0.117 42.133 42.059 -0.072 0.000 1.029 47 L HN 0.471 nan 8.230 nan 0.000 0.478 48 I N -0.509 120.134 120.570 0.123 0.000 2.569 48 I HA 0.223 4.397 4.170 0.007 0.000 0.290 48 I C -1.526 174.710 176.117 0.198 0.000 1.088 48 I CA -0.853 60.532 61.300 0.142 0.000 1.047 48 I CB 2.255 40.361 38.000 0.176 0.000 1.237 48 I HN -0.036 nan 8.210 nan 0.000 0.421 49 Y N 2.637 122.938 120.300 0.001 0.000 2.409 49 Y HA 0.561 5.114 4.550 0.006 0.000 0.343 49 Y C 0.087 175.828 175.900 -0.264 0.000 0.973 49 Y CA -1.446 56.616 58.100 -0.063 0.000 1.064 49 Y CB 1.178 39.745 38.460 0.178 0.000 1.207 49 Y HN 0.682 nan 8.280 nan 0.000 0.452 50 Q N 4.034 123.494 119.800 -0.567 0.000 2.451 50 Q HA -0.344 4.000 4.340 0.007 0.000 0.305 50 Q C 0.550 176.305 176.000 -0.408 0.000 1.345 50 Q CA 0.871 56.330 55.803 -0.574 0.000 0.854 50 Q CB -1.089 27.399 28.738 -0.415 0.000 1.162 50 Q HN 1.085 nan 8.270 nan 0.000 0.440 51 M N -1.834 117.569 119.600 -0.329 0.000 2.804 51 M HA -0.390 4.094 4.480 0.007 0.000 0.147 51 M C 1.001 177.217 176.300 -0.140 0.000 0.698 51 M CA 2.881 58.077 55.300 -0.174 0.000 0.560 51 M CB -1.679 30.821 32.600 -0.166 0.000 2.062 51 M HN 0.650 nan 8.290 nan 0.000 0.258 52 S N -0.353 115.225 115.700 -0.203 0.000 2.540 52 S HA 0.355 4.829 4.470 0.007 0.000 0.218 52 S C 0.304 174.763 174.600 -0.234 0.000 0.977 52 S CA -0.122 57.975 58.200 -0.172 0.000 0.918 52 S CB -0.169 62.944 63.200 -0.145 0.000 0.806 52 S HN 0.622 nan 8.310 nan 0.000 0.496 53 N N 1.902 120.360 118.700 -0.404 0.000 2.372 53 N HA 0.384 5.128 4.740 0.007 0.000 0.291 53 N C -1.314 173.927 175.510 -0.448 0.000 1.024 53 N CA -0.465 52.230 53.050 -0.592 0.000 0.873 53 N CB 1.533 39.206 38.487 -1.357 0.000 1.206 53 N HN 0.175 nan 8.380 nan 0.000 0.486 54 L N 1.777 122.884 121.223 -0.194 0.000 2.292 54 L HA 0.405 4.749 4.340 0.007 0.000 0.284 54 L C 0.950 177.897 176.870 0.128 0.000 1.065 54 L CA -0.433 54.395 54.840 -0.019 0.000 0.806 54 L CB 0.929 42.996 42.059 0.013 0.000 1.175 54 L HN 0.523 nan 8.230 nan 0.000 0.431 55 A N 3.201 126.138 122.820 0.195 0.000 2.406 55 A HA 0.295 4.619 4.320 0.007 0.000 0.243 55 A C 0.643 178.292 177.584 0.109 0.000 1.082 55 A CA -0.186 51.980 52.037 0.214 0.000 0.786 55 A CB 0.179 19.254 19.000 0.125 0.000 1.029 55 A HN 0.826 nan 8.150 nan 0.000 0.495 56 S N 0.435 116.188 115.700 0.087 0.000 2.549 56 S HA 0.448 4.922 4.470 0.007 0.000 0.283 56 S C 1.118 175.740 174.600 0.036 0.000 1.320 56 S CA 0.314 58.549 58.200 0.058 0.000 1.058 56 S CB 0.465 63.692 63.200 0.045 0.000 0.882 56 S HN 2.591 nan 8.310 nan 0.000 0.498 57 G N 1.536 110.357 108.800 0.035 0.000 2.179 57 G HA2 -0.230 3.734 3.960 0.007 0.000 0.260 57 G HA3 -0.230 3.734 3.960 0.007 0.000 0.260 57 G C 0.024 174.940 174.900 0.027 0.000 0.977 57 G CA 0.005 45.122 45.100 0.029 0.000 0.641 57 G HN 1.235 nan 8.290 nan 0.000 0.533 58 V N 2.384 122.311 119.914 0.022 0.000 2.498 58 V HA 0.465 4.589 4.120 0.007 0.000 0.279 58 V C -1.150 175.002 176.094 0.096 0.000 1.048 58 V CA -1.356 60.946 62.300 0.004 0.000 0.967 58 V CB 1.260 33.047 31.823 -0.060 0.000 0.988 58 V HN 0.186 nan 8.190 nan 0.000 0.473 59 P HA 0.146 nan 4.420 nan 0.000 0.272 59 P C 0.265 177.703 177.300 0.229 0.000 1.223 59 P CA -0.344 62.885 63.100 0.214 0.000 0.784 59 P CB 0.480 32.334 31.700 0.257 0.000 0.923 60 D N 1.559 122.028 120.400 0.115 0.000 2.378 60 D HA -0.144 4.500 4.640 0.007 0.000 0.222 60 D C 1.172 177.491 176.300 0.031 0.000 0.980 60 D CA 0.834 54.876 54.000 0.070 0.000 0.907 60 D CB -0.380 40.438 40.800 0.029 0.000 0.899 60 D HN 0.318 nan 8.370 nan 0.000 0.527 61 R N -0.633 119.867 120.500 -0.000 0.000 2.152 61 R HA 0.004 4.348 4.340 0.007 0.000 0.232 61 R C 0.160 176.280 176.300 -0.301 0.000 1.117 61 R CA 0.425 56.417 56.100 -0.180 0.000 0.981 61 R CB -0.276 29.846 30.300 -0.297 0.000 0.870 61 R HN 0.192 nan 8.270 nan 0.000 0.451 62 F N 1.068 120.985 119.950 -0.055 0.000 2.424 62 F HA 0.134 4.665 4.527 0.006 0.000 0.356 62 F C 0.588 176.327 175.800 -0.102 0.000 1.110 62 F CA -0.373 57.574 58.000 -0.089 0.000 1.161 62 F CB 1.119 40.089 39.000 -0.050 0.000 1.115 62 F HN -0.109 nan 8.300 nan 0.000 0.507 63 S N 1.243 116.934 115.700 -0.015 0.000 2.595 63 S HA 0.819 5.293 4.470 0.007 0.000 0.281 63 S C -0.799 173.741 174.600 -0.100 0.000 1.117 63 S CA -0.929 57.246 58.200 -0.043 0.000 0.873 63 S CB 2.004 65.173 63.200 -0.051 0.000 1.108 63 S HN 0.500 nan 8.310 nan 0.000 0.477 64 S N 0.414 116.084 115.700 -0.051 0.000 2.546 64 S HA 0.883 5.357 4.470 0.007 0.000 0.274 64 S C -1.003 173.636 174.600 0.065 0.000 1.121 64 S CA -0.192 58.007 58.200 -0.002 0.000 0.887 64 S CB 1.210 64.478 63.200 0.113 0.000 1.094 64 S HN 1.624 nan 8.310 nan 0.000 0.474 65 S N 1.839 117.615 115.700 0.127 0.000 2.625 65 S HA 0.996 5.470 4.470 0.007 0.000 0.271 65 S C -0.228 174.513 174.600 0.236 0.000 1.161 65 S CA -0.322 57.957 58.200 0.132 0.000 0.820 65 S CB 1.008 64.248 63.200 0.067 0.000 1.137 65 S HN 1.939 nan 8.310 nan 0.000 0.470 66 G N -0.163 108.763 108.800 0.211 0.000 2.352 66 G HA2 0.408 4.372 3.960 0.007 0.000 0.303 66 G HA3 0.408 4.372 3.960 0.007 0.000 0.303 66 G C -1.273 173.731 174.900 0.173 0.000 1.593 66 G CA -0.737 44.501 45.100 0.229 0.000 0.963 66 G HN 0.922 nan 8.290 nan 0.000 0.685 67 S N 0.899 116.623 115.700 0.040 0.000 2.695 67 S HA 0.499 4.973 4.470 0.007 0.000 0.275 67 S C 1.512 176.109 174.600 -0.007 0.000 1.203 67 S CA 1.112 59.326 58.200 0.024 0.000 1.061 67 S CB 0.386 63.579 63.200 -0.011 0.000 1.152 67 S HN 2.372 nan 8.310 nan 0.000 0.495 68 G N 3.254 112.135 108.800 0.135 0.000 3.246 68 G HA2 -0.371 3.593 3.960 0.007 0.000 0.227 68 G HA3 -0.371 3.593 3.960 0.007 0.000 0.227 68 G C 1.060 176.027 174.900 0.112 0.000 1.291 68 G CA 1.318 46.515 45.100 0.161 0.000 0.900 68 G HN 0.596 nan 8.290 nan 0.000 0.538 69 T N -0.263 114.167 114.554 -0.206 0.000 3.040 69 T HA 0.400 4.754 4.350 0.007 0.000 0.266 69 T C -0.623 173.634 174.700 -0.738 0.000 1.005 69 T CA 1.022 62.935 62.100 -0.312 0.000 0.906 69 T CB 0.097 68.886 68.868 -0.132 0.000 1.082 69 T HN 0.480 nan 8.240 nan 0.000 0.531 70 D N 0.623 120.369 120.400 -1.090 0.000 2.613 70 D HA 0.388 5.032 4.640 0.007 0.000 0.230 70 D C -1.403 174.469 176.300 -0.712 0.000 1.365 70 D CA -0.401 53.125 54.000 -0.790 0.000 0.976 70 D CB 0.550 41.161 40.800 -0.316 0.000 1.415 70 D HN 0.047 nan 8.370 nan 0.000 0.589 71 F N 0.561 120.584 119.950 0.122 0.000 2.598 71 F HA 0.719 5.250 4.527 0.006 0.000 0.327 71 F C 0.479 176.428 175.800 0.248 0.000 1.057 71 F CA -0.808 57.307 58.000 0.192 0.000 0.957 71 F CB 2.303 41.459 39.000 0.260 0.000 1.278 71 F HN -0.051 nan 8.300 nan 0.000 0.484 72 T N 2.410 117.221 114.554 0.429 0.000 3.031 72 T HA 0.370 4.724 4.350 0.007 0.000 0.305 72 T C -1.370 173.340 174.700 0.017 0.000 0.985 72 T CA -0.380 61.844 62.100 0.207 0.000 1.008 72 T CB 1.297 70.218 68.868 0.088 0.000 1.005 72 T HN 0.516 nan 8.240 nan 0.000 0.444 73 L N 3.924 124.942 121.223 -0.342 0.000 2.313 73 L HA 0.531 4.875 4.340 0.007 0.000 0.282 73 L C 0.257 176.884 176.870 -0.406 0.000 1.092 73 L CA 0.115 54.509 54.840 -0.744 0.000 0.831 73 L CB 0.228 41.368 42.059 -1.532 0.000 1.159 73 L HN 0.496 nan 8.230 nan 0.000 0.442 74 R N 5.344 125.665 120.500 -0.298 0.000 2.445 74 R HA 0.616 4.960 4.340 0.007 0.000 0.308 74 R C -1.226 174.897 176.300 -0.295 0.000 0.961 74 R CA -0.635 55.320 56.100 -0.242 0.000 0.862 74 R CB 1.019 31.223 30.300 -0.160 0.000 1.144 74 R HN 0.695 nan 8.270 nan 0.000 0.447 75 I N 3.515 123.875 120.570 -0.350 0.000 2.420 75 I HA 0.175 4.349 4.170 0.007 0.000 0.282 75 I C 0.106 176.004 176.117 -0.365 0.000 1.019 75 I CA -0.545 60.448 61.300 -0.511 0.000 1.130 75 I CB 1.752 39.397 38.000 -0.591 0.000 1.262 75 I HN 0.577 nan 8.210 nan 0.000 0.454 76 S N 4.754 120.260 115.700 -0.323 0.000 2.601 76 S HA 0.492 4.966 4.470 0.007 0.000 0.271 76 S C 0.502 174.979 174.600 -0.206 0.000 1.305 76 S CA -0.743 57.329 58.200 -0.214 0.000 1.022 76 S CB 0.862 63.966 63.200 -0.160 0.000 0.940 76 S HN 0.703 nan 8.310 nan 0.000 0.525 77 R N -0.263 120.151 120.500 -0.143 0.000 3.158 77 R HA -0.112 4.232 4.340 0.007 0.000 0.244 77 R C -0.736 175.489 176.300 -0.126 0.000 0.900 77 R CA 0.251 56.283 56.100 -0.113 0.000 0.618 77 R CB -2.155 28.090 30.300 -0.092 0.000 1.061 77 R HN 0.541 nan 8.270 nan 0.000 0.471 78 V N 1.674 121.509 119.914 -0.132 0.000 2.557 78 V HA -0.087 4.037 4.120 0.007 0.000 0.301 78 V C 1.247 177.298 176.094 -0.071 0.000 1.026 78 V CA 0.941 63.167 62.300 -0.123 0.000 1.137 78 V CB 0.649 32.409 31.823 -0.105 0.000 0.917 78 V HN 0.320 nan 8.190 nan 0.000 0.484 79 E N 3.054 123.228 120.200 -0.044 0.000 2.239 79 E HA 0.558 4.912 4.350 0.007 0.000 0.261 79 E C 1.016 177.622 176.600 0.009 0.000 1.016 79 E CA -0.220 56.173 56.400 -0.012 0.000 0.882 79 E CB 1.415 31.121 29.700 0.010 0.000 1.190 79 E HN 0.642 nan 8.360 nan 0.000 0.415 80 A N 1.421 124.243 122.820 0.003 0.000 1.969 80 A HA -0.212 4.112 4.320 0.007 0.000 0.218 80 A C 1.812 179.414 177.584 0.031 0.000 1.169 80 A CA 1.816 53.854 52.037 0.001 0.000 0.635 80 A CB -0.659 18.330 19.000 -0.018 0.000 0.810 80 A HN 0.750 nan 8.150 nan 0.000 0.445 81 E N -0.135 120.094 120.200 0.048 0.000 2.478 81 E HA -0.123 4.231 4.350 0.007 0.000 0.198 81 E C 0.260 176.933 176.600 0.121 0.000 1.046 81 E CA 0.928 57.369 56.400 0.069 0.000 0.870 81 E CB -0.219 29.519 29.700 0.065 0.000 0.818 81 E HN 0.433 nan 8.360 nan 0.000 0.527 82 D N 1.017 121.515 120.400 0.163 0.000 2.363 82 D HA -0.027 4.617 4.640 0.007 0.000 0.220 82 D C 0.456 176.937 176.300 0.301 0.000 0.994 82 D CA 0.220 54.397 54.000 0.295 0.000 0.890 82 D CB 0.182 41.154 40.800 0.287 0.000 0.906 82 D HN 0.108 nan 8.370 nan 0.000 0.530 83 V N 0.080 120.101 119.914 0.178 0.000 2.655 83 V HA 0.458 4.582 4.120 0.007 0.000 0.300 83 V C 0.720 176.890 176.094 0.127 0.000 1.044 83 V CA 1.202 63.600 62.300 0.163 0.000 1.095 83 V CB 0.647 32.520 31.823 0.083 0.000 0.952 83 V HN 0.427 nan 8.190 nan 0.000 0.485 84 G N 4.361 113.244 108.800 0.139 0.000 2.352 84 G HA2 0.256 4.220 3.960 0.007 0.000 0.283 84 G HA3 0.256 4.220 3.960 0.007 0.000 0.283 84 G C -1.500 173.417 174.900 0.029 0.000 1.308 84 G CA -0.176 44.943 45.100 0.032 0.000 0.892 84 G HN 0.927 nan 8.290 nan 0.000 0.504 85 V N 0.827 120.694 119.914 -0.079 0.000 2.370 85 V HA 0.523 4.647 4.120 0.007 0.000 0.283 85 V C -0.958 174.999 176.094 -0.229 0.000 1.023 85 V CA -0.565 61.662 62.300 -0.122 0.000 0.857 85 V CB 0.836 32.546 31.823 -0.187 0.000 0.985 85 V HN 0.538 nan 8.190 nan 0.000 0.443 86 Y N 4.385 124.666 120.300 -0.032 0.000 2.341 86 Y HA 0.537 5.091 4.550 0.006 0.000 0.340 86 Y C -0.295 175.679 175.900 0.123 0.000 0.997 86 Y CA -0.397 57.799 58.100 0.159 0.000 1.149 86 Y CB 0.960 39.557 38.460 0.228 0.000 1.171 86 Y HN 0.529 nan 8.280 nan 0.000 0.494 87 Y N 2.366 122.947 120.300 0.468 0.000 2.352 87 Y HA 0.451 5.004 4.550 0.006 0.000 0.339 87 Y C 0.318 176.450 175.900 0.386 0.000 0.992 87 Y CA -1.302 57.031 58.100 0.389 0.000 1.100 87 Y CB 1.072 39.725 38.460 0.322 0.000 1.192 87 Y HN 0.722 nan 8.280 nan 0.000 0.458 88 c N 1.238 119.975 118.600 0.228 0.000 2.382 88 c HA 1.010 5.584 4.570 0.007 0.000 0.363 88 c C 0.135 174.261 174.090 0.060 0.000 1.213 88 c CA -0.554 55.597 56.329 -0.296 0.000 2.363 88 c CB 0.203 42.275 42.510 -0.730 0.000 2.397 88 c HN 1.024 nan 8.230 nan 0.000 0.573 89 A N 2.048 124.858 122.820 -0.017 0.000 2.610 89 A HA 0.867 5.191 4.320 0.007 0.000 0.291 89 A C -1.180 176.453 177.584 0.082 0.000 1.086 89 A CA -0.525 51.543 52.037 0.052 0.000 0.677 89 A CB 1.612 20.654 19.000 0.072 0.000 1.278 89 A HN 1.323 nan 8.150 nan 0.000 0.414 90 Q N -0.527 119.276 119.800 0.005 0.000 2.501 90 Q HA 0.661 5.005 4.340 0.007 0.000 0.288 90 Q C -0.944 174.812 176.000 -0.407 0.000 1.051 90 Q CA -0.090 55.696 55.803 -0.027 0.000 0.788 90 Q CB 1.136 29.843 28.738 -0.053 0.000 1.469 90 Q HN 0.945 nan 8.270 nan 0.000 0.416 91 N N 0.525 118.943 118.700 -0.471 0.000 2.620 91 N HA 0.157 4.901 4.740 0.007 0.000 0.277 91 N C -0.456 174.763 175.510 -0.486 0.000 1.726 91 N CA -0.226 52.336 53.050 -0.813 0.000 0.840 91 N CB 0.434 37.745 38.487 -1.959 0.000 1.379 91 N HN 0.439 nan 8.380 nan 0.000 0.506 92 L N 0.570 121.619 121.223 -0.289 0.000 2.012 92 L HA 0.106 4.450 4.340 0.007 0.000 0.210 92 L C 0.104 176.781 176.870 -0.322 0.000 1.073 92 L CA 1.912 56.546 54.840 -0.344 0.000 0.748 92 L CB -0.021 41.953 42.059 -0.141 0.000 0.891 92 L HN 0.368 nan 8.230 nan 0.000 0.431 93 E N -1.298 118.756 120.200 -0.243 0.000 2.238 93 E HA 0.370 4.724 4.350 0.007 0.000 0.267 93 E C -0.982 175.503 176.600 -0.191 0.000 0.887 93 E CA -0.977 55.312 56.400 -0.186 0.000 0.769 93 E CB 2.351 31.983 29.700 -0.114 0.000 1.187 93 E HN -0.164 nan 8.360 nan 0.000 0.416 94 V N 3.813 123.641 119.914 -0.143 0.000 2.715 94 V HA 0.128 4.252 4.120 0.007 0.000 0.299 94 V C -1.627 174.443 176.094 -0.041 0.000 1.054 94 V CA -1.010 61.241 62.300 -0.082 0.000 1.077 94 V CB 0.121 31.919 31.823 -0.042 0.000 0.972 94 V HN 0.646 nan 8.190 nan 0.000 0.484 95 P HA 0.144 nan 4.420 nan 0.000 0.277 95 P C -0.685 176.638 177.300 0.038 0.000 1.240 95 P CA -0.780 62.348 63.100 0.047 0.000 0.798 95 P CB 0.473 32.217 31.700 0.074 0.000 0.979 96 W N 1.456 122.683 121.300 -0.123 0.000 2.484 96 W HA 0.102 4.765 4.660 0.005 0.000 0.337 96 W C 0.958 177.340 176.519 -0.228 0.000 1.214 96 W CA 0.930 58.137 57.345 -0.230 0.000 1.296 96 W CB -0.193 29.083 29.460 -0.307 0.000 1.174 96 W HN 0.339 nan 8.180 nan 0.000 0.564 97 T N 0.850 115.378 114.554 -0.043 0.000 2.906 97 T HA 0.766 5.120 4.350 0.007 0.000 0.295 97 T C -1.021 173.584 174.700 -0.159 0.000 1.061 97 T CA -1.077 61.014 62.100 -0.015 0.000 1.000 97 T CB 1.476 70.371 68.868 0.045 0.000 1.103 97 T HN 0.093 nan 8.240 nan 0.000 0.486 98 F N 0.122 120.132 119.950 0.101 0.000 2.538 98 F HA 0.719 5.250 4.527 0.006 0.000 0.325 98 F C 1.153 177.033 175.800 0.133 0.000 1.066 98 F CA -0.780 57.287 58.000 0.111 0.000 0.946 98 F CB 1.676 40.690 39.000 0.023 0.000 1.199 98 F HN 1.005 nan 8.300 nan 0.000 0.473 99 G N 0.022 109.044 108.800 0.372 0.000 2.634 99 G HA2 0.372 4.336 3.960 0.007 0.000 0.255 99 G HA3 0.372 4.336 3.960 0.007 0.000 0.255 99 G C 0.995 176.091 174.900 0.327 0.000 1.205 99 G CA -0.220 45.046 45.100 0.276 0.000 0.884 99 G HN 0.943 nan 8.290 nan 0.000 0.549 100 G N -1.146 107.770 108.800 0.194 0.000 2.471 100 G HA2 0.428 4.392 3.960 0.007 0.000 0.219 100 G HA3 0.428 4.392 3.960 0.007 0.000 0.219 100 G C 1.011 175.947 174.900 0.061 0.000 1.125 100 G CA 1.043 46.229 45.100 0.143 0.000 0.775 100 G HN 2.040 nan 8.290 nan 0.000 0.548 101 G N -2.151 106.600 108.800 -0.082 0.000 2.784 101 G HA2 0.208 4.172 3.960 0.007 0.000 0.686 101 G HA3 0.208 4.172 3.960 0.007 0.000 0.686 101 G C -0.614 174.124 174.900 -0.270 0.000 1.156 101 G CA -0.371 44.398 45.100 -0.553 0.000 0.757 101 G HN 0.634 nan 8.290 nan 0.000 0.642 102 T N 2.050 116.504 114.554 -0.167 0.000 2.847 102 T HA 0.477 4.831 4.350 0.007 0.000 0.291 102 T C 0.313 175.019 174.700 0.010 0.000 0.998 102 T CA -0.623 61.445 62.100 -0.053 0.000 0.967 102 T CB 1.578 70.502 68.868 0.093 0.000 0.954 102 T HN 0.714 nan 8.240 nan 0.000 0.441 103 K N 3.341 123.706 120.400 -0.059 0.000 2.383 103 K HA 0.262 4.586 4.320 0.007 0.000 0.286 103 K C -0.117 176.613 176.600 0.216 0.000 1.051 103 K CA -0.708 55.635 56.287 0.094 0.000 0.974 103 K CB 0.261 32.842 32.500 0.136 0.000 0.968 103 K HN 0.370 nan 8.250 nan 0.000 0.475 104 L N 5.204 126.587 121.223 0.266 0.000 2.418 104 L HA 0.108 4.452 4.340 0.007 0.000 0.274 104 L C -0.228 176.765 176.870 0.206 0.000 1.135 104 L CA 0.751 55.728 54.840 0.228 0.000 0.870 104 L CB 0.401 42.629 42.059 0.282 0.000 1.154 104 L HN 0.667 nan 8.230 nan 0.000 0.462 105 E N 4.686 124.995 120.200 0.182 0.000 2.446 105 E HA 0.501 4.855 4.350 0.007 0.000 0.251 105 E C -0.946 175.734 176.600 0.133 0.000 1.087 105 E CA -0.801 55.710 56.400 0.186 0.000 0.937 105 E CB 1.344 31.156 29.700 0.188 0.000 1.254 105 E HN 0.478 nan 8.360 nan 0.000 0.479 106 K N 0.164 120.543 120.400 -0.036 0.000 2.557 106 K HA 0.389 4.713 4.320 0.007 0.000 0.257 106 K C -1.306 175.121 176.600 -0.287 0.000 0.933 106 K CA -0.461 55.766 56.287 -0.100 0.000 0.820 106 K CB 1.996 34.499 32.500 0.004 0.000 1.330 106 K HN 0.609 nan 8.250 nan 0.000 0.432 107 R N 0.984 121.136 120.500 -0.580 0.000 2.762 107 R HA 0.672 5.016 4.340 0.007 0.000 0.271 107 R C -1.316 174.764 176.300 -0.366 0.000 1.038 107 R CA -1.000 54.828 56.100 -0.453 0.000 0.906 107 R CB 0.532 30.547 30.300 -0.476 0.000 1.259 107 R HN 0.470 nan 8.270 nan 0.000 0.457 108 A N 1.139 123.856 122.820 -0.172 0.000 2.540 108 A HA 0.140 4.464 4.320 0.007 0.000 0.239 108 A C -0.522 177.104 177.584 0.070 0.000 1.061 108 A CA 0.176 52.193 52.037 -0.034 0.000 0.758 108 A CB -0.295 18.697 19.000 -0.014 0.000 0.991 108 A HN 0.608 nan 8.150 nan 0.000 0.502 109 D N 0.566 121.069 120.400 0.172 0.000 2.472 109 D HA 0.420 5.064 4.640 0.007 0.000 0.237 109 D C 0.193 176.602 176.300 0.182 0.000 1.141 109 D CA 1.686 55.838 54.000 0.253 0.000 0.875 109 D CB 0.804 41.708 40.800 0.174 0.000 1.192 109 D HN 0.787 nan 8.370 nan 0.000 0.450 110 A N 1.223 124.179 122.820 0.227 0.000 2.455 110 A HA 0.698 5.022 4.320 0.007 0.000 0.300 110 A C -0.518 177.180 177.584 0.190 0.000 1.040 110 A CA -0.654 51.487 52.037 0.174 0.000 0.697 110 A CB 1.518 20.619 19.000 0.170 0.000 1.265 110 A HN 0.541 nan 8.150 nan 0.000 0.407 111 A N 3.360 126.252 122.820 0.121 0.000 2.340 111 A HA 0.755 5.079 4.320 0.007 0.000 0.268 111 A C -2.248 175.401 177.584 0.109 0.000 1.100 111 A CA -1.381 50.707 52.037 0.086 0.000 0.803 111 A CB -0.283 18.736 19.000 0.031 0.000 1.043 111 A HN 0.617 nan 8.150 nan 0.000 0.488 112 P HA 0.158 nan 4.420 nan 0.000 0.275 112 P C -0.415 176.886 177.300 0.002 0.000 1.227 112 P CA 0.082 63.227 63.100 0.075 0.000 0.781 112 P CB 0.488 32.121 31.700 -0.112 0.000 0.906 113 T N 2.316 116.872 114.554 0.004 0.000 2.761 113 T HA 0.239 4.593 4.350 0.007 0.000 0.296 113 T C 0.293 174.951 174.700 -0.069 0.000 0.934 113 T CA -0.135 61.953 62.100 -0.021 0.000 1.091 113 T CB 0.095 68.966 68.868 0.006 0.000 0.896 113 T HN 0.102 nan 8.240 nan 0.000 0.515 114 V N 3.727 123.601 119.914 -0.066 0.000 2.435 114 V HA 0.562 4.686 4.120 0.007 0.000 0.290 114 V C 0.147 176.212 176.094 -0.049 0.000 1.030 114 V CA -0.641 61.608 62.300 -0.086 0.000 0.881 114 V CB 1.847 33.604 31.823 -0.111 0.000 0.983 114 V HN 0.906 nan 8.190 nan 0.000 0.445 115 S N 4.481 120.174 115.700 -0.011 0.000 2.538 115 S HA 0.708 5.182 4.470 0.007 0.000 0.288 115 S C -0.726 173.793 174.600 -0.135 0.000 1.108 115 S CA -0.414 57.734 58.200 -0.087 0.000 0.971 115 S CB 1.904 65.109 63.200 0.009 0.000 1.041 115 S HN 0.677 nan 8.310 nan 0.000 0.483 116 I N 2.521 122.914 120.570 -0.295 0.000 2.509 116 I HA 0.623 4.797 4.170 0.007 0.000 0.293 116 I C -1.914 173.954 176.117 -0.415 0.000 1.020 116 I CA -1.018 60.208 61.300 -0.123 0.000 1.088 116 I CB 0.998 39.071 38.000 0.121 0.000 1.267 116 I HN 0.553 nan 8.210 nan 0.000 0.430 117 F N 7.543 127.531 119.950 0.064 0.000 2.496 117 F HA 0.503 5.034 4.527 0.007 0.000 0.341 117 F C -2.252 173.445 175.800 -0.172 0.000 1.134 117 F CA -2.204 55.747 58.000 -0.082 0.000 0.968 117 F CB 1.238 40.215 39.000 -0.037 0.000 1.205 117 F HN 0.245 nan 8.300 nan 0.000 0.436 118 P HA 0.095 nan 4.420 nan 0.000 0.269 118 P C -2.405 174.790 177.300 -0.176 0.000 1.215 118 P CA -0.907 61.968 63.100 -0.375 0.000 0.780 118 P CB -0.141 31.211 31.700 -0.580 0.000 0.898 119 P HA -0.036 nan 4.420 nan 0.000 0.266 119 P C -0.140 177.066 177.300 -0.158 0.000 1.193 119 P CA 0.294 63.228 63.100 -0.277 0.000 0.770 119 P CB 0.095 31.485 31.700 -0.516 0.000 0.836 120 S N 0.982 116.613 115.700 -0.115 0.000 2.579 120 S HA 0.076 4.550 4.470 0.007 0.000 0.275 120 S C 1.442 176.010 174.600 -0.053 0.000 1.345 120 S CA -0.361 57.798 58.200 -0.069 0.000 1.031 120 S CB 0.205 63.366 63.200 -0.066 0.000 0.892 120 S HN 0.391 nan 8.310 nan 0.000 0.529 121 S N 1.272 116.961 115.700 -0.019 0.000 2.383 121 S HA -0.143 4.331 4.470 0.007 0.000 0.229 121 S C 1.789 176.382 174.600 -0.011 0.000 1.030 121 S CA 1.419 59.620 58.200 0.001 0.000 1.002 121 S CB -0.546 62.662 63.200 0.013 0.000 0.829 121 S HN 0.833 nan 8.310 nan 0.000 0.467 122 E N 0.785 120.972 120.200 -0.022 0.000 2.114 122 E HA -0.291 4.062 4.350 0.007 0.000 0.199 122 E C 2.216 178.796 176.600 -0.033 0.000 1.008 122 E CA 1.345 57.729 56.400 -0.027 0.000 0.810 122 E CB -0.179 29.499 29.700 -0.035 0.000 0.739 122 E HN 0.565 nan 8.360 nan 0.000 0.456 123 Q N 0.422 120.193 119.800 -0.049 0.000 2.230 123 Q HA -0.106 4.238 4.340 0.007 0.000 0.202 123 Q C 2.255 178.229 176.000 -0.042 0.000 0.963 123 Q CA 0.458 56.227 55.803 -0.057 0.000 0.866 123 Q CB 0.106 28.789 28.738 -0.091 0.000 0.931 123 Q HN 0.299 nan 8.270 nan 0.000 0.452 124 L N -0.204 121.002 121.223 -0.027 0.000 2.079 124 L HA -0.187 4.157 4.340 0.007 0.000 0.210 124 L C 2.611 179.485 176.870 0.006 0.000 1.081 124 L CA 1.611 56.450 54.840 -0.001 0.000 0.752 124 L CB -0.808 41.271 42.059 0.033 0.000 0.896 124 L HN 0.302 nan 8.230 nan 0.000 0.433 125 T N -0.833 113.722 114.554 0.002 0.000 2.897 125 T HA -0.155 4.199 4.350 0.007 0.000 0.271 125 T C 2.006 176.704 174.700 -0.003 0.000 1.084 125 T CA 1.503 63.605 62.100 0.002 0.000 1.123 125 T CB -0.161 68.707 68.868 -0.000 0.000 0.865 125 T HN 0.568 nan 8.240 nan 0.000 0.496 126 S N -0.446 115.247 115.700 -0.011 0.000 2.481 126 S HA 0.252 4.726 4.470 0.007 0.000 0.231 126 S C 1.950 176.544 174.600 -0.009 0.000 0.996 126 S CA 1.100 59.291 58.200 -0.014 0.000 0.942 126 S CB -0.564 62.621 63.200 -0.025 0.000 0.768 126 S HN 1.039 nan 8.310 nan 0.000 0.520 127 G N -0.175 108.623 108.800 -0.003 0.000 2.175 127 G HA2 -0.032 3.932 3.960 0.007 0.000 0.244 127 G HA3 -0.032 3.932 3.960 0.007 0.000 0.244 127 G C 0.297 175.197 174.900 -0.001 0.000 0.982 127 G CA -0.121 44.981 45.100 0.004 0.000 0.641 127 G HN 1.192 nan 8.290 nan 0.000 0.527 128 G N -0.952 107.837 108.800 -0.019 0.000 2.511 128 G HA2 0.923 4.887 3.960 0.007 0.000 0.318 128 G HA3 0.923 4.887 3.960 0.007 0.000 0.318 128 G C -0.544 174.314 174.900 -0.070 0.000 1.210 128 G CA -0.069 45.008 45.100 -0.038 0.000 0.969 128 G HN 1.683 nan 8.290 nan 0.000 0.484 129 A N 0.246 122.997 122.820 -0.116 0.000 2.442 129 A HA 0.701 5.025 4.320 0.007 0.000 0.284 129 A C -0.446 176.969 177.584 -0.281 0.000 1.058 129 A CA -0.454 51.437 52.037 -0.243 0.000 0.738 129 A CB 1.345 20.155 19.000 -0.317 0.000 1.242 129 A HN 0.763 nan 8.150 nan 0.000 0.421 130 S N 1.131 116.668 115.700 -0.271 0.000 2.437 130 S HA 0.575 5.049 4.470 0.007 0.000 0.305 130 S C -0.113 174.336 174.600 -0.251 0.000 1.109 130 S CA -0.482 57.578 58.200 -0.233 0.000 1.099 130 S CB 1.306 64.413 63.200 -0.155 0.000 1.004 130 S HN 0.680 nan 8.310 nan 0.000 0.475 131 V N 3.925 123.674 119.914 -0.275 0.000 2.427 131 V HA 0.503 4.627 4.120 0.007 0.000 0.286 131 V C -0.208 175.906 176.094 0.033 0.000 1.034 131 V CA -0.698 61.517 62.300 -0.142 0.000 0.893 131 V CB 1.413 33.098 31.823 -0.230 0.000 0.982 131 V HN 0.633 nan 8.190 nan 0.000 0.452 132 V N 3.721 123.812 119.914 0.296 0.000 2.495 132 V HA 0.387 4.511 4.120 0.007 0.000 0.298 132 V C -0.189 176.270 176.094 0.608 0.000 1.031 132 V CA -0.472 62.075 62.300 0.411 0.000 0.871 132 V CB 1.783 33.747 31.823 0.235 0.000 0.988 132 V HN 1.024 nan 8.190 nan 0.000 0.432 133 c N 6.500 125.448 118.600 0.581 0.000 2.322 133 c HA 0.711 5.285 4.570 0.007 0.000 0.324 133 c C -0.661 173.620 174.090 0.318 0.000 1.284 133 c CA -0.641 55.865 56.329 0.295 0.000 1.606 133 c CB -0.003 42.453 42.510 -0.090 0.000 2.251 133 c HN 0.766 nan 8.230 nan 0.000 0.502 134 F N 7.112 127.145 119.950 0.139 0.000 2.449 134 F HA 0.737 5.267 4.527 0.006 0.000 0.342 134 F C -1.154 174.687 175.800 0.068 0.000 1.127 134 F CA -1.164 56.912 58.000 0.127 0.000 0.975 134 F CB 0.969 40.117 39.000 0.246 0.000 1.146 134 F HN 0.353 nan 8.300 nan 0.000 0.444 135 L N 6.298 127.252 121.223 -0.449 0.000 2.280 135 L HA 0.384 4.728 4.340 0.007 0.000 0.287 135 L C -0.277 176.311 176.870 -0.470 0.000 1.023 135 L CA -0.366 54.243 54.840 -0.385 0.000 0.819 135 L CB 1.209 43.078 42.059 -0.317 0.000 1.212 135 L HN 0.625 nan 8.230 nan 0.000 0.420 136 N N 3.388 121.839 118.700 -0.415 0.000 2.392 136 N HA 0.275 5.019 4.740 0.007 0.000 0.283 136 N C -0.735 174.768 175.510 -0.012 0.000 1.003 136 N CA -0.432 52.385 53.050 -0.388 0.000 0.892 136 N CB 0.628 38.902 38.487 -0.354 0.000 1.193 136 N HN 0.544 nan 8.380 nan 0.000 0.487 137 N N 2.194 120.877 118.700 -0.028 0.000 2.753 137 N HA -0.188 4.556 4.740 0.007 0.000 0.252 137 N C -1.395 174.167 175.510 0.087 0.000 1.071 137 N CA 0.906 53.949 53.050 -0.011 0.000 0.690 137 N CB -1.522 36.979 38.487 0.024 0.000 0.906 137 N HN 0.479 nan 8.380 nan 0.000 0.552 138 F N -1.393 118.622 119.950 0.110 0.000 2.575 138 F HA 0.840 5.370 4.527 0.006 0.000 0.330 138 F C -0.344 175.640 175.800 0.307 0.000 1.056 138 F CA -1.359 56.730 58.000 0.150 0.000 0.964 138 F CB 1.291 40.340 39.000 0.080 0.000 1.258 138 F HN 0.029 nan 8.300 nan 0.000 0.484 139 Y N 1.789 122.291 120.300 0.338 0.000 2.442 139 Y HA 0.576 5.130 4.550 0.007 0.000 0.330 139 Y C -2.992 173.060 175.900 0.254 0.000 1.100 139 Y CA -2.241 56.034 58.100 0.292 0.000 1.034 139 Y CB 2.373 40.934 38.460 0.169 0.000 1.285 139 Y HN 0.484 nan 8.280 nan 0.000 0.440 140 P HA 0.284 nan 4.420 nan 0.000 0.317 140 P C 0.079 177.240 177.300 -0.232 0.000 1.307 140 P CA -0.345 62.242 63.100 -0.854 0.000 0.749 140 P CB 1.291 32.559 31.700 -0.719 0.000 1.377 141 K N -0.710 119.395 120.400 -0.492 0.000 2.031 141 K HA -0.061 4.263 4.320 0.007 0.000 0.205 141 K C -0.175 176.373 176.600 -0.086 0.000 1.049 141 K CA 1.051 56.989 56.287 -0.581 0.000 0.939 141 K CB -0.583 31.227 32.500 -1.149 0.000 0.717 141 K HN 0.359 nan 8.250 nan 0.000 0.438 142 D N 1.432 121.714 120.400 -0.197 0.000 2.402 142 D HA 0.041 4.685 4.640 0.007 0.000 0.268 142 D C -0.477 175.822 176.300 -0.001 0.000 1.294 142 D CA 0.683 54.613 54.000 -0.117 0.000 0.945 142 D CB 0.173 40.882 40.800 -0.151 0.000 1.112 142 D HN 0.205 nan 8.370 nan 0.000 0.517 143 I N 2.229 122.859 120.570 0.101 0.000 2.969 143 I HA 0.315 4.489 4.170 0.007 0.000 0.307 143 I C -1.249 174.907 176.117 0.064 0.000 1.149 143 I CA -0.861 60.431 61.300 -0.014 0.000 1.008 143 I CB 1.854 39.672 38.000 -0.304 0.000 1.232 143 I HN 0.041 nan 8.210 nan 0.000 0.435 144 N N 4.293 122.973 118.700 -0.032 0.000 2.284 144 N HA 0.517 5.261 4.740 0.007 0.000 0.300 144 N C -1.445 174.016 175.510 -0.082 0.000 1.047 144 N CA -0.351 52.695 53.050 -0.007 0.000 0.821 144 N CB 2.602 41.082 38.487 -0.012 0.000 1.337 144 N HN 0.192 nan 8.380 nan 0.000 0.482 145 V N 1.908 121.780 119.914 -0.071 0.000 2.448 145 V HA 0.398 4.522 4.120 0.007 0.000 0.295 145 V C 0.140 176.167 176.094 -0.111 0.000 1.025 145 V CA -0.681 61.525 62.300 -0.158 0.000 0.859 145 V CB 1.865 33.561 31.823 -0.212 0.000 0.988 145 V HN 0.422 nan 8.190 nan 0.000 0.431 146 K N 3.148 123.448 120.400 -0.165 0.000 2.221 146 K HA 0.474 4.798 4.320 0.007 0.000 0.258 146 K C -1.530 174.963 176.600 -0.178 0.000 0.944 146 K CA -0.533 55.707 56.287 -0.078 0.000 0.823 146 K CB 1.948 34.423 32.500 -0.042 0.000 1.113 146 K HN 0.600 nan 8.250 nan 0.000 0.431 147 W N 2.580 123.887 121.300 0.012 0.000 2.469 147 W HA 0.353 5.016 4.660 0.006 0.000 0.320 147 W C -0.042 176.481 176.519 0.006 0.000 1.086 147 W CA -0.513 56.847 57.345 0.026 0.000 1.211 147 W CB 1.225 30.713 29.460 0.046 0.000 1.298 147 W HN 0.139 nan 8.180 nan 0.000 0.525 148 K N 4.392 124.944 120.400 0.253 0.000 2.471 148 K HA 0.544 4.868 4.320 0.007 0.000 0.252 148 K C -1.078 175.563 176.600 0.068 0.000 0.938 148 K CA -0.889 55.465 56.287 0.113 0.000 0.796 148 K CB 2.257 34.772 32.500 0.026 0.000 1.161 148 K HN 0.370 nan 8.250 nan 0.000 0.425 149 I N 2.589 123.132 120.570 -0.045 0.000 2.362 149 I HA 0.086 4.260 4.170 0.007 0.000 0.289 149 I C -0.528 175.432 176.117 -0.262 0.000 0.994 149 I CA -0.531 60.605 61.300 -0.272 0.000 1.158 149 I CB 1.286 39.085 38.000 -0.335 0.000 1.315 149 I HN 0.624 nan 8.210 nan 0.000 0.451 150 D N 5.609 125.828 120.400 -0.302 0.000 2.697 150 D HA -0.197 4.447 4.640 0.007 0.000 0.235 150 D C 1.218 177.460 176.300 -0.098 0.000 1.167 150 D CA 1.651 55.554 54.000 -0.161 0.000 0.656 150 D CB -0.999 39.768 40.800 -0.054 0.000 1.025 150 D HN 1.115 nan 8.370 nan 0.000 0.419 151 G N -1.240 107.503 108.800 -0.094 0.000 2.196 151 G HA2 -0.344 3.620 3.960 0.007 0.000 0.268 151 G HA3 -0.344 3.620 3.960 0.007 0.000 0.268 151 G C 0.448 175.326 174.900 -0.036 0.000 0.975 151 G CA 0.709 45.776 45.100 -0.055 0.000 0.648 151 G HN 0.626 nan 8.290 nan 0.000 0.538 152 S N 0.161 115.836 115.700 -0.041 0.000 2.475 152 S HA 0.497 4.971 4.470 0.007 0.000 0.298 152 S C -0.023 174.575 174.600 -0.005 0.000 1.119 152 S CA -0.623 57.563 58.200 -0.023 0.000 1.085 152 S CB 2.065 65.248 63.200 -0.029 0.000 1.028 152 S HN 0.383 nan 8.310 nan 0.000 0.489 153 E N 1.716 121.924 120.200 0.013 0.000 2.257 153 E HA 0.170 4.524 4.350 0.007 0.000 0.278 153 E C -0.314 176.315 176.600 0.047 0.000 1.049 153 E CA -0.299 56.127 56.400 0.043 0.000 0.876 153 E CB 0.488 30.211 29.700 0.038 0.000 1.035 153 E HN 0.297 nan 8.360 nan 0.000 0.419 154 R N 3.539 124.090 120.500 0.085 0.000 2.409 154 R HA 0.145 4.489 4.340 0.007 0.000 0.313 154 R C -0.035 176.321 176.300 0.093 0.000 0.953 154 R CA -0.042 56.095 56.100 0.060 0.000 0.849 154 R CB 0.847 31.165 30.300 0.029 0.000 1.171 154 R HN 0.545 nan 8.270 nan 0.000 0.458 155 Q N 1.822 121.659 119.800 0.062 0.000 2.392 155 Q HA 0.185 4.529 4.340 0.007 0.000 0.219 155 Q C -0.196 175.821 176.000 0.028 0.000 0.895 155 Q CA 0.036 55.881 55.803 0.069 0.000 0.929 155 Q CB 0.406 29.183 28.738 0.066 0.000 1.077 155 Q HN 0.565 nan 8.270 nan 0.000 0.532 156 N N 0.111 118.815 118.700 0.007 0.000 2.483 156 N HA 0.148 4.892 4.740 0.007 0.000 0.264 156 N C 0.457 175.943 175.510 -0.040 0.000 1.197 156 N CA 1.457 54.502 53.050 -0.008 0.000 0.927 156 N CB 0.632 39.115 38.487 -0.006 0.000 1.065 156 N HN 0.314 nan 8.380 nan 0.000 0.461 157 G N 1.389 110.166 108.800 -0.038 0.000 2.136 157 G HA2 -0.215 3.749 3.960 0.007 0.000 0.242 157 G HA3 -0.215 3.749 3.960 0.007 0.000 0.242 157 G C -0.399 174.443 174.900 -0.098 0.000 0.989 157 G CA 0.294 45.354 45.100 -0.067 0.000 0.682 157 G HN 0.553 nan 8.290 nan 0.000 0.522 158 V N 1.315 121.192 119.914 -0.060 0.000 2.394 158 V HA 0.679 4.803 4.120 0.007 0.000 0.282 158 V C 0.549 176.663 176.094 0.033 0.000 1.031 158 V CA -0.523 61.754 62.300 -0.039 0.000 0.881 158 V CB 1.655 33.504 31.823 0.042 0.000 0.982 158 V HN 0.298 nan 8.190 nan 0.000 0.451 159 L N 5.481 126.730 121.223 0.043 0.000 2.356 159 L HA 0.612 4.956 4.340 0.007 0.000 0.277 159 L C -0.409 176.520 176.870 0.099 0.000 0.996 159 L CA -0.476 54.406 54.840 0.070 0.000 0.822 159 L CB 1.862 43.947 42.059 0.043 0.000 1.256 159 L HN 0.580 nan 8.230 nan 0.000 0.413 160 N N 1.555 120.328 118.700 0.122 0.000 2.319 160 N HA 0.602 5.346 4.740 0.007 0.000 0.305 160 N C -1.114 174.480 175.510 0.141 0.000 1.103 160 N CA -0.403 52.695 53.050 0.081 0.000 0.815 160 N CB 2.394 40.938 38.487 0.095 0.000 1.288 160 N HN 0.457 nan 8.380 nan 0.000 0.493 161 S N 0.346 116.060 115.700 0.023 0.000 2.537 161 S HA 0.536 5.010 4.470 0.007 0.000 0.271 161 S C -1.844 172.813 174.600 0.095 0.000 1.148 161 S CA -0.730 57.597 58.200 0.212 0.000 0.868 161 S CB 0.907 64.203 63.200 0.160 0.000 1.115 161 S HN 0.437 nan 8.310 nan 0.000 0.461 162 W N 2.408 123.797 121.300 0.148 0.000 2.647 162 W HA 0.411 5.076 4.660 0.007 0.000 0.353 162 W C 0.610 177.232 176.519 0.171 0.000 1.080 162 W CA -0.656 56.796 57.345 0.178 0.000 1.208 162 W CB 1.801 31.349 29.460 0.146 0.000 1.396 162 W HN 0.836 nan 8.180 nan 0.000 0.573 163 T N -1.222 113.565 114.554 0.389 0.000 2.816 163 T HA 0.167 4.521 4.350 0.007 0.000 0.282 163 T C 0.083 174.992 174.700 0.348 0.000 0.993 163 T CA -0.596 61.680 62.100 0.294 0.000 0.994 163 T CB 1.235 70.228 68.868 0.209 0.000 1.025 163 T HN 0.174 nan 8.240 nan 0.000 0.529 164 D N 0.352 120.893 120.400 0.235 0.000 2.377 164 D HA 0.115 4.759 4.640 0.007 0.000 0.245 164 D C 0.316 176.664 176.300 0.079 0.000 1.196 164 D CA -0.208 53.920 54.000 0.213 0.000 0.962 164 D CB 0.499 41.381 40.800 0.136 0.000 1.127 164 D HN 0.688 nan 8.370 nan 0.000 0.471 165 Q N 0.838 120.604 119.800 -0.057 0.000 2.274 165 Q HA -0.017 4.327 4.340 0.007 0.000 0.280 165 Q C -0.693 175.193 176.000 -0.189 0.000 1.047 165 Q CA -0.028 55.525 55.803 -0.417 0.000 0.907 165 Q CB 0.493 29.023 28.738 -0.346 0.000 1.171 165 Q HN 0.257 nan 8.270 nan 0.000 0.381 166 D N 1.693 121.965 120.400 -0.213 0.000 2.424 166 D HA -0.003 4.641 4.640 0.007 0.000 0.244 166 D C 0.373 176.635 176.300 -0.063 0.000 1.134 166 D CA 0.334 54.276 54.000 -0.097 0.000 0.881 166 D CB 0.941 41.688 40.800 -0.089 0.000 1.191 166 D HN 0.562 nan 8.370 nan 0.000 0.445 167 S N 2.530 118.217 115.700 -0.023 0.000 2.399 167 S HA -0.170 4.304 4.470 0.007 0.000 0.231 167 S C 1.690 176.286 174.600 -0.007 0.000 1.022 167 S CA 1.050 59.248 58.200 -0.004 0.000 0.983 167 S CB -0.132 63.075 63.200 0.011 0.000 0.803 167 S HN 0.650 nan 8.310 nan 0.000 0.480 168 K N 1.119 121.510 120.400 -0.014 0.000 2.287 168 K HA 0.046 4.370 4.320 0.007 0.000 0.199 168 K C 0.650 177.235 176.600 -0.025 0.000 1.061 168 K CA 1.384 57.664 56.287 -0.011 0.000 0.976 168 K CB -0.175 32.324 32.500 -0.002 0.000 0.898 168 K HN 0.380 nan 8.250 nan 0.000 0.492 169 D N -0.138 120.240 120.400 -0.038 0.000 2.433 169 D HA 0.095 4.739 4.640 0.007 0.000 0.211 169 D C -0.226 176.022 176.300 -0.085 0.000 1.114 169 D CA 0.152 54.122 54.000 -0.050 0.000 0.837 169 D CB 0.633 41.413 40.800 -0.033 0.000 0.984 169 D HN 0.113 nan 8.370 nan 0.000 0.505 170 S N -0.865 114.770 115.700 -0.107 0.000 3.561 170 S HA -0.189 4.285 4.470 0.007 0.000 0.318 170 S C 0.604 175.081 174.600 -0.205 0.000 1.181 170 S CA 1.029 59.134 58.200 -0.158 0.000 0.916 170 S CB -2.820 60.289 63.200 -0.151 0.000 0.966 170 S HN 0.846 nan 8.310 nan 0.000 0.550 171 T N -1.521 112.917 114.554 -0.194 0.000 2.884 171 T HA 0.755 5.109 4.350 0.007 0.000 0.277 171 T C -0.236 174.199 174.700 -0.442 0.000 0.976 171 T CA -0.642 61.351 62.100 -0.180 0.000 0.956 171 T CB 0.913 69.731 68.868 -0.084 0.000 1.113 171 T HN 0.181 nan 8.240 nan 0.000 0.554 172 Y N -0.759 119.341 120.300 -0.333 0.000 2.549 172 Y HA 0.655 5.209 4.550 0.007 0.000 0.339 172 Y C 0.470 175.927 175.900 -0.738 0.000 1.053 172 Y CA -0.835 56.982 58.100 -0.471 0.000 1.105 172 Y CB 2.525 40.656 38.460 -0.548 0.000 1.258 172 Y HN 0.763 nan 8.280 nan 0.000 0.478 173 S N 2.109 117.710 115.700 -0.165 0.000 2.599 173 S HA 0.819 5.293 4.470 0.007 0.000 0.287 173 S C -1.163 173.518 174.600 0.135 0.000 1.105 173 S CA -0.862 57.309 58.200 -0.049 0.000 0.899 173 S CB 1.838 65.087 63.200 0.081 0.000 1.100 173 S HN 0.579 nan 8.310 nan 0.000 0.482 174 M N 0.077 119.753 119.600 0.127 0.000 2.520 174 M HA 0.792 5.276 4.480 0.007 0.000 0.283 174 M C -0.994 175.323 176.300 0.028 0.000 1.237 174 M CA -0.617 54.608 55.300 -0.124 0.000 0.885 174 M CB 1.738 33.809 32.600 -0.882 0.000 1.727 174 M HN 0.475 nan 8.290 nan 0.000 0.468 175 S N 0.609 116.329 115.700 0.033 0.000 2.536 175 S HA 0.886 5.360 4.470 0.007 0.000 0.298 175 S C -0.876 173.748 174.600 0.040 0.000 1.083 175 S CA -0.548 57.747 58.200 0.158 0.000 0.995 175 S CB 1.776 65.100 63.200 0.208 0.000 1.058 175 S HN 1.036 nan 8.310 nan 0.000 0.488 176 S N 1.266 117.055 115.700 0.147 0.000 2.502 176 S HA 0.691 5.165 4.470 0.007 0.000 0.304 176 S C -1.042 173.785 174.600 0.377 0.000 1.097 176 S CA -0.435 57.912 58.200 0.246 0.000 1.045 176 S CB 1.106 64.497 63.200 0.317 0.000 1.019 176 S HN 0.815 nan 8.310 nan 0.000 0.481 177 T N 5.130 119.810 114.554 0.211 0.000 2.815 177 T HA 0.369 4.723 4.350 0.007 0.000 0.289 177 T C -0.853 173.754 174.700 -0.155 0.000 1.000 177 T CA -0.400 61.735 62.100 0.060 0.000 0.958 177 T CB 0.924 69.798 68.868 0.009 0.000 0.944 177 T HN 0.514 nan 8.240 nan 0.000 0.442 178 L N 4.599 125.511 121.223 -0.518 0.000 2.268 178 L HA 0.465 4.809 4.340 0.007 0.000 0.289 178 L C -0.099 176.531 176.870 -0.401 0.000 1.064 178 L CA 0.302 54.727 54.840 -0.693 0.000 0.824 178 L CB 0.233 41.462 42.059 -1.384 0.000 1.202 178 L HN 0.530 nan 8.230 nan 0.000 0.433 179 T N 6.694 121.100 114.554 -0.246 0.000 2.749 179 T HA 0.618 4.972 4.350 0.007 0.000 0.287 179 T C -0.002 174.621 174.700 -0.128 0.000 0.970 179 T CA -0.220 61.778 62.100 -0.171 0.000 0.980 179 T CB 0.660 69.459 68.868 -0.115 0.000 0.924 179 T HN 0.456 nan 8.240 nan 0.000 0.456 180 L N 1.851 123.010 121.223 -0.107 0.000 2.235 180 L HA 0.660 5.004 4.340 0.007 0.000 0.260 180 L C 1.007 177.870 176.870 -0.011 0.000 1.025 180 L CA -1.312 53.505 54.840 -0.037 0.000 0.836 180 L CB 1.562 43.631 42.059 0.017 0.000 1.395 180 L HN 0.606 nan 8.230 nan 0.000 0.443 181 T N -3.353 111.219 114.554 0.031 0.000 2.849 181 T HA 0.131 4.485 4.350 0.007 0.000 0.284 181 T C 0.841 175.591 174.700 0.083 0.000 1.004 181 T CA -0.540 61.584 62.100 0.041 0.000 1.021 181 T CB 1.169 70.065 68.868 0.046 0.000 1.013 181 T HN 0.626 nan 8.240 nan 0.000 0.527 182 K N 0.422 120.866 120.400 0.073 0.000 2.103 182 K HA -0.195 4.129 4.320 0.007 0.000 0.207 182 K C 1.284 177.976 176.600 0.153 0.000 1.048 182 K CA 1.971 58.330 56.287 0.120 0.000 0.930 182 K CB -0.378 32.169 32.500 0.078 0.000 0.716 182 K HN 0.643 nan 8.250 nan 0.000 0.444 183 D N 0.745 121.209 120.400 0.107 0.000 2.084 183 D HA -0.136 4.508 4.640 0.007 0.000 0.196 183 D C 1.844 178.219 176.300 0.124 0.000 0.985 183 D CA 1.175 55.230 54.000 0.092 0.000 0.826 183 D CB -0.189 40.648 40.800 0.061 0.000 0.978 183 D HN 0.350 nan 8.370 nan 0.000 0.456 184 E N -0.393 119.901 120.200 0.157 0.000 2.070 184 E HA -0.229 4.125 4.350 0.007 0.000 0.197 184 E C 2.042 178.853 176.600 0.352 0.000 1.004 184 E CA 0.900 57.444 56.400 0.239 0.000 0.805 184 E CB -0.251 29.562 29.700 0.188 0.000 0.744 184 E HN 0.324 nan 8.360 nan 0.000 0.451 185 Y N 1.845 122.255 120.300 0.183 0.000 2.165 185 Y HA -0.213 4.341 4.550 0.007 0.000 0.286 185 Y C 1.952 178.005 175.900 0.255 0.000 1.155 185 Y CA 1.510 59.739 58.100 0.214 0.000 1.164 185 Y CB 0.143 38.630 38.460 0.044 0.000 0.978 185 Y HN -0.047 nan 8.280 nan 0.000 0.513 186 E N -0.002 120.218 120.200 0.033 0.000 2.285 186 E HA -0.097 4.257 4.350 0.007 0.000 0.194 186 E C 2.189 178.750 176.600 -0.065 0.000 0.997 186 E CA 0.543 56.904 56.400 -0.064 0.000 0.845 186 E CB -0.193 29.524 29.700 0.029 0.000 0.782 186 E HN 0.550 nan 8.360 nan 0.000 0.491 187 R N -0.093 120.386 120.500 -0.035 0.000 2.189 187 R HA -0.030 4.314 4.340 0.007 0.000 0.223 187 R C 0.335 176.406 176.300 -0.381 0.000 1.092 187 R CA 0.780 56.763 56.100 -0.195 0.000 0.989 187 R CB 0.069 30.223 30.300 -0.244 0.000 0.876 187 R HN 0.223 nan 8.270 nan 0.000 0.457 188 H N -2.279 116.745 119.070 -0.076 0.000 2.797 188 H HA 0.330 4.890 4.556 0.007 0.000 0.362 188 H C 0.368 175.568 175.328 -0.213 0.000 1.183 188 H CA -0.771 55.183 56.048 -0.157 0.000 1.197 188 H CB 1.438 31.077 29.762 -0.206 0.000 1.835 188 H HN -0.146 nan 8.280 nan 0.000 0.567 189 N N -0.544 118.052 118.700 -0.174 0.000 2.612 189 N HA -0.015 4.729 4.740 0.007 0.000 0.224 189 N C -0.142 175.186 175.510 -0.303 0.000 1.051 189 N CA 0.303 53.252 53.050 -0.170 0.000 0.889 189 N CB 0.709 39.129 38.487 -0.112 0.000 1.449 189 N HN 0.381 nan 8.380 nan 0.000 0.442 190 S N 0.433 115.857 115.700 -0.460 0.000 2.429 190 S HA 0.453 4.927 4.470 0.007 0.000 0.302 190 S C -1.475 172.685 174.600 -0.733 0.000 1.115 190 S CA -0.516 57.421 58.200 -0.438 0.000 1.095 190 S CB 0.136 63.192 63.200 -0.240 0.000 0.987 190 S HN 0.102 nan 8.310 nan 0.000 0.474 191 Y N 2.434 122.495 120.300 -0.398 0.000 2.350 191 Y HA 0.518 5.071 4.550 0.006 0.000 0.338 191 Y C 0.488 176.310 175.900 -0.131 0.000 0.961 191 Y CA -0.605 57.324 58.100 -0.284 0.000 1.100 191 Y CB 2.516 40.659 38.460 -0.529 0.000 1.179 191 Y HN 0.578 nan 8.280 nan 0.000 0.454 192 T N 3.172 117.828 114.554 0.170 0.000 2.916 192 T HA 0.542 4.896 4.350 0.007 0.000 0.298 192 T C -1.029 173.626 174.700 -0.075 0.000 1.031 192 T CA -0.672 61.456 62.100 0.046 0.000 0.993 192 T CB 0.608 69.466 68.868 -0.016 0.000 1.045 192 T HN 0.782 nan 8.240 nan 0.000 0.454 193 c N 2.389 120.798 118.600 -0.319 0.000 2.561 193 c HA 0.976 5.550 4.570 0.007 0.000 0.319 193 c C -0.735 173.137 174.090 -0.364 0.000 1.198 193 c CA -0.980 54.965 56.329 -0.639 0.000 1.665 193 c CB 0.919 42.673 42.510 -1.259 0.000 2.258 193 c HN 1.042 nan 8.230 nan 0.000 0.493 194 E N 1.821 121.821 120.200 -0.334 0.000 2.292 194 E HA 0.686 5.040 4.350 0.007 0.000 0.272 194 E C -1.018 175.451 176.600 -0.219 0.000 0.881 194 E CA -0.654 55.614 56.400 -0.220 0.000 0.754 194 E CB 1.915 31.527 29.700 -0.147 0.000 1.201 194 E HN 1.100 nan 8.360 nan 0.000 0.425 195 A N 2.554 125.255 122.820 -0.198 0.000 2.301 195 A HA 0.722 5.046 4.320 0.007 0.000 0.312 195 A C -0.378 177.110 177.584 -0.160 0.000 1.182 195 A CA -0.238 51.673 52.037 -0.210 0.000 0.826 195 A CB 1.468 20.317 19.000 -0.253 0.000 1.134 195 A HN 0.623 nan 8.150 nan 0.000 0.501 204 I N 1.304 121.826 120.570 -0.080 0.000 2.416 204 I HA 0.396 4.570 4.170 0.007 0.000 0.288 204 I C 0.252 176.310 176.117 -0.098 0.000 1.051 204 I CA -0.480 60.772 61.300 -0.081 0.000 1.375 204 I CB 1.466 39.413 38.000 -0.088 0.000 1.407 204 I HN 0.064 nan 8.210 nan 0.000 0.516 205 V N 6.657 126.522 119.914 -0.081 0.000 2.531 205 V HA 0.519 4.643 4.120 0.007 0.000 0.301 205 V C -0.064 175.989 176.094 -0.069 0.000 1.034 205 V CA -0.882 61.366 62.300 -0.087 0.000 0.865 205 V CB 1.664 33.447 31.823 -0.067 0.000 0.995 205 V HN 0.521 nan 8.190 nan 0.000 0.424 206 K N 2.222 122.575 120.400 -0.079 0.000 2.267 206 K HA 0.877 5.201 4.320 0.007 0.000 0.246 206 K C -0.810 175.793 176.600 0.004 0.000 0.954 206 K CA -0.494 55.772 56.287 -0.035 0.000 0.824 206 K CB 2.360 34.833 32.500 -0.045 0.000 1.167 206 K HN 0.745 nan 8.250 nan 0.000 0.431 207 S N 0.675 116.419 115.700 0.074 0.000 2.596 207 S HA 0.728 5.202 4.470 0.007 0.000 0.270 207 S C -1.484 173.274 174.600 0.263 0.000 1.155 207 S CA -0.898 57.375 58.200 0.122 0.000 0.827 207 S CB 1.206 64.425 63.200 0.032 0.000 1.130 207 S HN 0.538 nan 8.310 nan 0.000 0.467 208 F N -0.446 119.582 119.950 0.130 0.000 2.668 208 F HA 0.752 5.283 4.527 0.006 0.000 0.309 208 F C -1.364 174.535 175.800 0.166 0.000 1.117 208 F CA -0.938 57.141 58.000 0.131 0.000 0.951 208 F CB 0.924 40.007 39.000 0.140 0.000 1.323 208 F HN 0.454 nan 8.300 nan 0.000 0.451 209 N N 1.448 120.283 118.700 0.226 0.000 2.372 209 N HA 0.408 5.152 4.740 0.007 0.000 0.291 209 N C -1.059 174.629 175.510 0.296 0.000 1.024 209 N CA -0.984 52.139 53.050 0.121 0.000 0.873 209 N CB 1.719 40.244 38.487 0.063 0.000 1.206 209 N HN 0.687 nan 8.380 nan 0.000 0.486 210 R N 1.369 122.017 120.500 0.247 0.000 2.738 210 R HA 0.520 4.864 4.340 0.007 0.000 0.268 210 R C -0.241 176.167 176.300 0.180 0.000 1.062 210 R CA 0.381 56.666 56.100 0.310 0.000 1.158 210 R CB 0.092 30.477 30.300 0.141 0.000 1.046 210 R HN 0.798 nan 8.270 nan 0.000 0.493 211 N N 0.000 118.802 118.700 0.171 0.000 1.763 211 N HA 0.000 4.744 4.740 0.007 0.000 0.220 211 N CA 0.000 nan 53.050 nan 0.000 0.885 211 N CB 0.000 nan 38.487 nan 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667