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 3pch_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.442 122.014 120.570 0.003 0.000 2.496 2 I HA 0.224 4.393 4.170 -0.001 0.000 0.285 2 I C 0.409 176.529 176.117 0.003 0.000 1.080 2 I CA 0.155 61.457 61.300 0.003 0.000 1.404 2 I CB 0.221 38.224 38.000 0.004 0.000 1.403 2 I HN 0.279 nan 8.210 nan 0.000 0.539 3 E N 5.476 125.678 120.200 0.003 0.000 2.222 3 E HA 0.487 4.837 4.350 -0.001 0.000 0.267 3 E C -0.707 175.895 176.600 0.003 0.000 0.884 3 E CA -0.844 55.558 56.400 0.003 0.000 0.764 3 E CB 2.804 32.505 29.700 0.002 0.000 1.169 3 E HN 0.182 nan 8.360 nan 0.000 0.413 4 L N 1.065 122.290 121.223 0.004 0.000 2.578 4 L HA 0.449 4.789 4.340 -0.001 0.000 0.259 4 L C 0.347 177.219 176.870 0.003 0.000 1.082 4 L CA -0.848 53.994 54.840 0.004 0.000 0.843 4 L CB 0.148 42.210 42.059 0.005 0.000 1.535 4 L HN 0.450 nan 8.230 nan 0.000 0.510 5 L N 2.273 123.498 121.223 0.003 0.000 2.456 5 L HA 0.209 4.549 4.340 -0.001 0.000 0.272 5 L C -1.827 175.045 176.870 0.004 0.000 1.189 5 L CA -1.560 53.281 54.840 0.003 0.000 0.846 5 L CB -0.079 41.981 42.059 0.002 0.000 1.111 5 L HN 0.461 nan 8.230 nan 0.000 0.475 6 P HA 0.111 nan 4.420 nan 0.000 0.279 6 P C -0.627 176.676 177.300 0.005 0.000 1.239 6 P CA -0.519 62.583 63.100 0.004 0.000 0.789 6 P CB 0.753 32.454 31.700 0.002 0.000 0.933 7 E N 1.075 121.280 120.200 0.008 0.000 2.398 7 E HA 0.078 4.428 4.350 -0.001 0.000 0.263 7 E C -0.443 176.163 176.600 0.011 0.000 1.046 7 E CA -0.248 56.159 56.400 0.012 0.000 0.908 7 E CB 0.408 30.118 29.700 0.016 0.000 0.963 7 E HN 0.349 nan 8.360 nan 0.000 0.431 8 T N 6.141 120.703 114.554 0.013 0.000 2.902 8 T HA 0.107 4.456 4.350 -0.001 0.000 0.301 8 T C -2.107 172.604 174.700 0.018 0.000 1.012 8 T CA -0.928 61.179 62.100 0.013 0.000 1.151 8 T CB 0.447 69.323 68.868 0.013 0.000 0.946 8 T HN 0.425 nan 8.240 nan 0.000 0.542 9 P HA 0.201 nan 4.420 nan 0.000 0.275 9 P C -0.096 177.219 177.300 0.024 0.000 1.228 9 P CA -0.442 62.665 63.100 0.012 0.000 0.786 9 P CB 0.697 32.400 31.700 0.005 0.000 0.927 10 S N 1.712 117.430 115.700 0.030 0.000 2.600 10 S HA 0.217 4.687 4.470 -0.001 0.000 0.265 10 S C -0.381 174.240 174.600 0.036 0.000 1.325 10 S CA -0.255 57.978 58.200 0.055 0.000 1.002 10 S CB -0.038 63.196 63.200 0.058 0.000 0.921 10 S HN 0.390 nan 8.310 nan 0.000 0.554 11 Q N 1.013 120.844 119.800 0.053 0.000 2.377 11 Q HA 0.231 4.571 4.340 -0.001 0.000 0.279 11 Q C -0.599 175.432 176.000 0.053 0.000 1.049 11 Q CA -0.598 55.224 55.803 0.032 0.000 0.825 11 Q CB 1.606 30.354 28.738 0.018 0.000 1.401 11 Q HN 0.810 nan 8.270 nan 0.000 0.404 12 T N 0.037 114.611 114.554 0.034 0.000 2.908 12 T HA 0.113 4.462 4.350 -0.001 0.000 0.325 12 T C 1.230 175.953 174.700 0.039 0.000 1.092 12 T CA 0.901 63.027 62.100 0.044 0.000 1.125 12 T CB 0.517 69.388 68.868 0.005 0.000 1.016 12 T HN 0.646 nan 8.240 nan 0.000 0.550 13 A N 3.382 126.238 122.820 0.061 0.000 2.014 13 A HA 0.465 4.785 4.320 -0.001 0.000 0.218 13 A C 1.489 179.033 177.584 -0.066 0.000 1.163 13 A CA 1.144 53.174 52.037 -0.011 0.000 0.652 13 A CB -1.394 17.595 19.000 -0.019 0.000 0.808 13 A HN 2.061 nan 8.150 nan 0.000 0.449 14 G N -1.635 107.124 108.800 -0.068 0.000 2.795 14 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.664 14 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.664 14 G C -1.495 173.260 174.900 -0.243 0.000 1.381 14 G CA -0.169 44.848 45.100 -0.140 0.000 0.853 14 G HN 0.193 nan 8.290 nan 0.000 0.545 15 P HA 0.049 nan 4.420 nan 0.000 0.229 15 P C 0.574 177.497 177.300 -0.628 0.000 1.160 15 P CA 1.269 64.007 63.100 -0.603 0.000 0.777 15 P CB 0.021 31.219 31.700 -0.836 0.000 0.814 16 Y N -1.224 119.020 120.300 -0.093 0.000 2.571 16 Y HA 0.158 4.708 4.550 -0.001 0.000 0.275 16 Y C 2.206 178.021 175.900 -0.141 0.000 1.179 16 Y CA -0.935 57.116 58.100 -0.082 0.000 1.242 16 Y CB -1.119 37.309 38.460 -0.055 0.000 1.126 16 Y HN -0.235 nan 8.280 nan 0.000 0.524 17 V N 0.305 120.106 119.914 -0.188 0.000 2.380 17 V HA -0.387 3.733 4.120 -0.001 0.000 0.251 17 V C 1.910 177.827 176.094 -0.295 0.000 1.063 17 V CA 2.487 64.603 62.300 -0.307 0.000 1.055 17 V CB -0.279 31.296 31.823 -0.413 0.000 0.657 17 V HN 0.596 nan 8.190 nan 0.000 0.455 18 H N 0.120 119.189 119.070 -0.001 0.000 2.394 18 H HA -0.201 4.355 4.556 -0.000 0.000 0.297 18 H C 2.323 177.634 175.328 -0.029 0.000 1.113 18 H CA 2.244 58.301 56.048 0.015 0.000 1.277 18 H CB -0.372 29.495 29.762 0.176 0.000 1.370 18 H HN 0.655 nan 8.280 nan 0.000 0.506 19 I N -0.213 120.420 120.570 0.105 0.000 2.208 19 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 19 I C 2.304 178.407 176.117 -0.024 0.000 1.097 19 I CA 2.115 63.438 61.300 0.039 0.000 1.363 19 I CB -0.346 37.677 38.000 0.037 0.000 1.051 19 I HN 0.254 nan 8.210 nan 0.000 0.413 20 G N 1.017 109.774 108.800 -0.072 0.000 2.545 20 G HA2 0.152 4.112 3.960 -0.001 0.000 0.212 20 G HA3 0.152 4.112 3.960 -0.001 0.000 0.212 20 G C 1.469 176.290 174.900 -0.132 0.000 1.144 20 G CA 0.248 45.286 45.100 -0.104 0.000 0.813 20 G HN 0.443 nan 8.290 nan 0.000 0.531 21 L N -0.336 120.764 121.223 -0.206 0.000 2.858 21 L HA 0.528 4.867 4.340 -0.001 0.000 0.251 21 L C 0.820 177.686 176.870 -0.007 0.000 1.149 21 L CA 0.149 54.861 54.840 -0.213 0.000 0.955 21 L CB 0.894 42.521 42.059 -0.719 0.000 1.289 21 L HN 0.188 nan 8.230 nan 0.000 0.542 22 A N -0.187 122.631 122.820 -0.005 0.000 3.464 22 A HA 0.385 4.704 4.320 -0.001 0.000 0.243 22 A C 0.492 177.973 177.584 -0.171 0.000 1.100 22 A CA -0.334 51.652 52.037 -0.086 0.000 0.957 22 A CB 0.044 19.215 19.000 0.285 0.000 1.340 22 A HN 0.051 nan 8.150 nan 0.000 0.645 23 L N 0.398 121.515 121.223 -0.177 0.000 1.997 23 L HA -0.231 4.109 4.340 -0.001 0.000 0.216 23 L C 2.399 179.169 176.870 -0.167 0.000 1.074 23 L CA 2.647 57.410 54.840 -0.128 0.000 0.763 23 L CB -0.659 41.338 42.059 -0.103 0.000 0.890 23 L HN 0.792 nan 8.230 nan 0.000 0.434 24 E N -0.884 119.141 120.200 -0.292 0.000 2.070 24 E HA -0.299 4.050 4.350 -0.001 0.000 0.197 24 E C 2.213 178.671 176.600 -0.238 0.000 1.004 24 E CA 1.370 57.605 56.400 -0.276 0.000 0.805 24 E CB -0.145 29.308 29.700 -0.412 0.000 0.744 24 E HN 0.499 nan 8.360 nan 0.000 0.451 25 A N 0.831 123.451 122.820 -0.334 0.000 1.902 25 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 25 A C 2.328 179.827 177.584 -0.142 0.000 1.181 25 A CA 1.750 53.574 52.037 -0.355 0.000 0.623 25 A CB -0.687 17.959 19.000 -0.589 0.000 0.818 25 A HN 0.386 nan 8.150 nan 0.000 0.443 26 A N -1.538 121.298 122.820 0.026 0.000 2.121 26 A HA 0.339 4.658 4.320 -0.001 0.000 0.218 26 A C 1.852 179.516 177.584 0.132 0.000 1.154 26 A CA 1.430 53.588 52.037 0.201 0.000 0.679 26 A CB -1.118 17.974 19.000 0.154 0.000 0.795 26 A HN 2.043 nan 8.150 nan 0.000 0.458 27 G N -0.747 108.076 108.800 0.040 0.000 2.248 27 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.263 27 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.263 27 G C -0.440 174.465 174.900 0.008 0.000 1.082 27 G CA 0.188 45.303 45.100 0.024 0.000 0.863 27 G HN 0.509 nan 8.290 nan 0.000 0.495 28 N N 0.261 118.953 118.700 -0.013 0.000 2.328 28 N HA 0.646 5.386 4.740 -0.001 0.000 0.299 28 N C -2.407 173.080 175.510 -0.037 0.000 1.179 28 N CA -1.573 51.466 53.050 -0.019 0.000 0.793 28 N CB 2.034 40.511 38.487 -0.016 0.000 1.366 28 N HN 0.090 nan 8.380 nan 0.000 0.493 29 P HA 0.038 nan 4.420 nan 0.000 0.266 29 P C -0.117 177.158 177.300 -0.041 0.000 1.195 29 P CA 0.052 63.133 63.100 -0.032 0.000 0.768 29 P CB 0.196 31.883 31.700 -0.022 0.000 0.838 30 T N 0.886 115.413 114.554 -0.045 0.000 2.897 30 T HA 0.565 4.914 4.350 -0.001 0.000 0.278 30 T C 0.432 175.117 174.700 -0.025 0.000 0.981 30 T CA -0.860 61.210 62.100 -0.049 0.000 0.973 30 T CB 1.247 70.075 68.868 -0.067 0.000 1.092 30 T HN 0.293 nan 8.240 nan 0.000 0.543 31 R N -0.052 120.439 120.500 -0.015 0.000 2.700 31 R HA 0.384 4.724 4.340 -0.001 0.000 0.253 31 R C 0.845 177.152 176.300 0.013 0.000 1.091 31 R CA -0.885 55.216 56.100 0.000 0.000 1.104 31 R CB 0.368 30.671 30.300 0.005 0.000 1.202 31 R HN 0.604 nan 8.270 nan 0.000 0.532 32 D N 1.031 121.443 120.400 0.020 0.000 2.126 32 D HA -0.170 4.470 4.640 -0.001 0.000 0.190 32 D C -0.062 176.265 176.300 0.046 0.000 1.001 32 D CA 1.775 55.792 54.000 0.029 0.000 0.841 32 D CB 0.237 41.053 40.800 0.028 0.000 0.949 32 D HN 0.356 nan 8.370 nan 0.000 0.446 33 Q N 0.404 120.239 119.800 0.058 0.000 2.331 33 Q HA 0.344 4.684 4.340 -0.001 0.000 0.267 33 Q C -0.676 175.387 176.000 0.105 0.000 1.006 33 Q CA -0.532 55.327 55.803 0.093 0.000 0.818 33 Q CB 2.327 31.129 28.738 0.107 0.000 1.276 33 Q HN -0.001 nan 8.270 nan 0.000 0.450 34 E N 2.414 122.697 120.200 0.138 0.000 2.266 34 E HA 0.420 4.770 4.350 -0.001 0.000 0.268 34 E C -0.738 176.021 176.600 0.265 0.000 0.879 34 E CA -0.761 55.730 56.400 0.152 0.000 0.762 34 E CB 2.324 32.075 29.700 0.084 0.000 1.199 34 E HN 0.539 nan 8.360 nan 0.000 0.422 35 I N 2.498 123.230 120.570 0.269 0.000 2.301 35 I HA 0.252 4.422 4.170 -0.001 0.000 0.292 35 I C 0.305 176.716 176.117 0.490 0.000 1.046 35 I CA -0.185 61.310 61.300 0.326 0.000 1.282 35 I CB 0.649 38.747 38.000 0.164 0.000 1.409 35 I HN 0.284 nan 8.210 nan 0.000 0.484 36 W N 5.902 127.296 121.300 0.157 0.000 3.878 36 W HA 0.183 4.842 4.660 -0.001 0.000 0.372 36 W C 0.518 177.083 176.519 0.077 0.000 1.166 36 W CA -0.551 56.860 57.345 0.109 0.000 0.923 36 W CB 1.169 30.696 29.460 0.112 0.000 1.827 36 W HN 0.520 nan 8.180 nan 0.000 0.625 37 N N 1.713 119.981 118.700 -0.719 0.000 2.370 37 N HA 0.015 4.755 4.740 -0.001 0.000 0.198 37 N C -0.357 175.087 175.510 -0.109 0.000 1.156 37 N CA 0.208 52.917 53.050 -0.567 0.000 0.839 37 N CB -0.117 37.825 38.487 -0.908 0.000 0.989 37 N HN 0.146 nan 8.380 nan 0.000 0.468 38 R N 0.331 120.853 120.500 0.036 0.000 2.335 38 R HA 0.329 4.669 4.340 -0.001 0.000 0.302 38 R C 0.329 176.662 176.300 0.056 0.000 1.147 38 R CA -0.425 55.748 56.100 0.122 0.000 1.111 38 R CB 0.342 30.721 30.300 0.131 0.000 1.122 38 R HN -0.007 nan 8.270 nan 0.000 0.557 39 L N 1.341 122.571 121.223 0.011 0.000 2.156 39 L HA 0.237 4.577 4.340 -0.001 0.000 0.208 39 L C 0.773 177.571 176.870 -0.120 0.000 1.095 39 L CA 1.128 55.883 54.840 -0.142 0.000 0.770 39 L CB -0.179 41.735 42.059 -0.241 0.000 0.914 39 L HN 0.501 nan 8.230 nan 0.000 0.439 40 A N -0.961 121.921 122.820 0.103 0.000 2.365 40 A HA 0.598 4.918 4.320 -0.001 0.000 0.318 40 A C -0.276 177.412 177.584 0.173 0.000 1.091 40 A CA -0.682 51.475 52.037 0.199 0.000 0.763 40 A CB 0.922 20.036 19.000 0.189 0.000 1.248 40 A HN 0.020 nan 8.150 nan 0.000 0.442 41 K N 2.082 122.584 120.400 0.171 0.000 2.098 41 K HA 0.343 4.662 4.320 -0.001 0.000 0.257 41 K C -1.807 174.931 176.600 0.229 0.000 0.999 41 K CA -1.798 54.575 56.287 0.144 0.000 0.924 41 K CB 0.891 33.447 32.500 0.093 0.000 1.028 41 K HN 0.308 nan 8.250 nan 0.000 0.466 42 P HA -0.246 nan 4.420 nan 0.000 0.216 42 P C 0.262 177.552 177.300 -0.017 0.000 1.154 42 P CA 1.484 64.586 63.100 0.003 0.000 0.865 42 P CB 0.073 31.752 31.700 -0.035 0.000 0.789 43 D N -1.460 118.970 120.400 0.050 0.000 2.325 43 D HA 0.098 4.738 4.640 -0.001 0.000 0.234 43 D C 0.158 176.521 176.300 0.105 0.000 1.122 43 D CA -0.192 53.836 54.000 0.046 0.000 0.850 43 D CB -0.164 40.652 40.800 0.027 0.000 0.921 43 D HN 0.032 nan 8.370 nan 0.000 0.513 44 A N 2.156 125.104 122.820 0.214 0.000 2.331 44 A HA 0.468 4.788 4.320 -0.001 0.000 0.283 44 A C -2.200 175.495 177.584 0.185 0.000 1.142 44 A CA -1.298 50.841 52.037 0.170 0.000 0.812 44 A CB 0.524 19.622 19.000 0.163 0.000 1.074 44 A HN 0.092 nan 8.150 nan 0.000 0.497 45 P HA 0.439 nan 4.420 nan 0.000 0.270 45 P C 0.473 177.721 177.300 -0.087 0.000 1.223 45 P CA 1.149 64.242 63.100 -0.011 0.000 0.785 45 P CB 0.759 32.421 31.700 -0.064 0.000 0.923 46 G N 0.456 109.220 108.800 -0.061 0.000 2.525 46 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.685 46 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.685 46 G C -1.167 173.724 174.900 -0.015 0.000 1.290 46 G CA -0.716 44.312 45.100 -0.121 0.000 0.915 46 G HN 0.702 nan 8.290 nan 0.000 0.548 47 E N 0.429 120.586 120.200 -0.072 0.000 2.105 47 E HA 0.276 4.625 4.350 -0.001 0.000 0.285 47 E C 0.214 176.821 176.600 0.011 0.000 1.055 47 E CA -0.519 55.885 56.400 0.007 0.000 0.843 47 E CB 0.049 29.722 29.700 -0.045 0.000 1.067 47 E HN 0.487 nan 8.360 nan 0.000 0.398 48 H N 5.501 124.563 119.070 -0.013 0.000 2.803 48 H HA 0.208 4.764 4.556 -0.000 0.000 0.330 48 H C 0.397 175.760 175.328 0.058 0.000 1.057 48 H CA 0.137 56.203 56.048 0.029 0.000 1.458 48 H CB 0.525 30.311 29.762 0.040 0.000 1.470 48 H HN 0.489 nan 8.280 nan 0.000 0.560 49 I N 0.695 121.359 120.570 0.155 0.000 2.994 49 I HA 0.403 4.573 4.170 -0.001 0.000 0.306 49 I C -1.587 174.641 176.117 0.184 0.000 1.195 49 I CA -1.387 60.021 61.300 0.180 0.000 1.001 49 I CB 2.472 40.619 38.000 0.245 0.000 1.244 49 I HN 0.265 nan 8.210 nan 0.000 0.437 50 L N 4.567 125.891 121.223 0.167 0.000 2.322 50 L HA 0.673 5.012 4.340 -0.001 0.000 0.281 50 L C -1.546 175.394 176.870 0.117 0.000 1.014 50 L CA -0.302 54.593 54.840 0.091 0.000 0.815 50 L CB 1.572 43.669 42.059 0.063 0.000 1.247 50 L HN 0.634 nan 8.230 nan 0.000 0.421 51 L N 6.557 127.816 121.223 0.059 0.000 2.329 51 L HA 0.681 5.021 4.340 -0.001 0.000 0.279 51 L C -0.904 175.856 176.870 -0.184 0.000 1.014 51 L CA -0.838 54.061 54.840 0.099 0.000 0.814 51 L CB 1.774 44.006 42.059 0.289 0.000 1.257 51 L HN 0.578 nan 8.230 nan 0.000 0.424 52 L N 0.694 121.660 121.223 -0.429 0.000 2.518 52 L HA 1.053 5.393 4.340 -0.001 0.000 0.257 52 L C -0.710 175.546 176.870 -1.024 0.000 0.980 52 L CA -0.332 53.979 54.840 -0.881 0.000 0.837 52 L CB 1.348 43.136 42.059 -0.451 0.000 1.410 52 L HN 0.653 nan 8.230 nan 0.000 0.410 53 G N 0.883 108.822 108.800 -1.436 0.000 2.506 53 G HA2 0.528 4.488 3.960 -0.001 0.000 0.292 53 G HA3 0.528 4.488 3.960 -0.001 0.000 0.292 53 G C -2.101 172.449 174.900 -0.584 0.000 1.425 53 G CA -0.576 44.066 45.100 -0.763 0.000 0.788 53 G HN 0.750 nan 8.290 nan 0.000 0.490 54 Q N -1.086 118.627 119.800 -0.144 0.000 2.433 54 Q HA 0.692 5.032 4.340 -0.001 0.000 0.279 54 Q C -1.094 174.906 176.000 -0.001 0.000 1.105 54 Q CA -1.034 54.715 55.803 -0.090 0.000 0.815 54 Q CB 3.282 31.904 28.738 -0.194 0.000 1.403 54 Q HN 0.382 nan 8.270 nan 0.000 0.435 55 V N 1.780 121.641 119.914 -0.089 0.000 2.448 55 V HA 0.441 4.561 4.120 -0.001 0.000 0.295 55 V C -1.322 174.639 176.094 -0.222 0.000 1.025 55 V CA -0.745 61.553 62.300 -0.003 0.000 0.859 55 V CB 0.715 32.605 31.823 0.112 0.000 0.988 55 V HN 0.615 nan 8.190 nan 0.000 0.431 56 Y N 2.350 122.693 120.300 0.071 0.000 2.429 56 Y HA 0.554 5.104 4.550 -0.001 0.000 0.342 56 Y C 0.339 176.269 175.900 0.050 0.000 1.004 56 Y CA -1.043 57.088 58.100 0.051 0.000 1.075 56 Y CB 1.568 40.035 38.460 0.011 0.000 1.214 56 Y HN 0.830 nan 8.280 nan 0.000 0.455 57 D N 0.079 120.598 120.400 0.198 0.000 2.478 57 D HA 0.198 4.837 4.640 -0.001 0.000 0.269 57 D C 1.440 177.801 176.300 0.101 0.000 1.232 57 D CA -0.360 53.717 54.000 0.128 0.000 1.059 57 D CB 0.537 41.407 40.800 0.116 0.000 1.104 57 D HN 0.649 nan 8.370 nan 0.000 0.566 58 G N -0.733 108.106 108.800 0.065 0.000 2.462 58 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 58 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 58 G C 1.073 175.972 174.900 -0.001 0.000 1.121 58 G CA 0.333 45.453 45.100 0.033 0.000 0.758 58 G HN 0.514 nan 8.290 nan 0.000 0.559 59 N N 0.443 119.135 118.700 -0.013 0.000 2.336 59 N HA 0.099 4.838 4.740 -0.001 0.000 0.189 59 N C 1.656 176.958 175.510 -0.348 0.000 1.113 59 N CA 0.858 53.833 53.050 -0.125 0.000 0.858 59 N CB 0.381 38.875 38.487 0.012 0.000 0.970 59 N HN 0.393 nan 8.380 nan 0.000 0.471 60 G N 0.688 109.388 108.800 -0.167 0.000 2.136 60 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.242 60 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.242 60 G C -0.441 174.467 174.900 0.014 0.000 0.989 60 G CA 0.034 45.074 45.100 -0.099 0.000 0.682 60 G HN 0.541 nan 8.290 nan 0.000 0.522 61 H N -0.774 118.425 119.070 0.216 0.000 2.467 61 H HA 0.591 5.147 4.556 -0.001 0.000 0.331 61 H C 0.913 176.294 175.328 0.089 0.000 1.120 61 H CA -0.996 55.142 56.048 0.150 0.000 1.270 61 H CB 1.203 31.014 29.762 0.082 0.000 1.466 61 H HN 0.177 nan 8.280 nan 0.000 0.504 62 L N 2.981 124.266 121.223 0.104 0.000 2.499 62 L HA 0.012 4.352 4.340 -0.001 0.000 0.273 62 L C -0.271 176.596 176.870 -0.004 0.000 1.195 62 L CA -0.246 54.519 54.840 -0.125 0.000 0.882 62 L CB 0.449 42.441 42.059 -0.111 0.000 1.133 62 L HN 0.417 nan 8.230 nan 0.000 0.483 63 V N 5.709 125.608 119.914 -0.025 0.000 2.320 63 V HA 0.172 4.292 4.120 -0.001 0.000 0.265 63 V C 1.059 177.211 176.094 0.097 0.000 1.048 63 V CA -0.210 62.122 62.300 0.054 0.000 0.865 63 V CB 0.735 32.594 31.823 0.060 0.000 1.043 63 V HN 0.714 nan 8.190 nan 0.000 0.474 64 R N 2.063 122.644 120.500 0.135 0.000 2.310 64 R HA 0.065 4.405 4.340 -0.001 0.000 0.202 64 R C 0.327 176.858 176.300 0.386 0.000 0.933 64 R CA 0.427 56.666 56.100 0.231 0.000 1.054 64 R CB 0.177 30.615 30.300 0.231 0.000 0.985 64 R HN 0.837 nan 8.270 nan 0.000 0.489 65 D N -0.660 119.923 120.400 0.306 0.000 2.501 65 D HA -0.021 4.619 4.640 -0.001 0.000 0.224 65 D C 0.015 176.501 176.300 0.310 0.000 1.202 65 D CA -0.371 53.856 54.000 0.378 0.000 0.829 65 D CB 0.124 41.016 40.800 0.153 0.000 1.023 65 D HN -0.053 nan 8.370 nan 0.000 0.499 66 S N -0.106 115.775 115.700 0.302 0.000 2.580 66 S HA 0.506 4.975 4.470 -0.001 0.000 0.274 66 S C -0.383 174.448 174.600 0.386 0.000 1.329 66 S CA -0.845 57.517 58.200 0.269 0.000 1.036 66 S CB 0.812 64.122 63.200 0.183 0.000 0.919 66 S HN 0.218 nan 8.310 nan 0.000 0.515 67 F N 2.290 122.353 119.950 0.188 0.000 2.529 67 F HA 0.727 5.254 4.527 -0.001 0.000 0.320 67 F C -1.795 174.114 175.800 0.181 0.000 1.118 67 F CA -1.238 56.880 58.000 0.196 0.000 0.915 67 F CB 1.165 40.248 39.000 0.138 0.000 1.161 67 F HN 0.547 nan 8.300 nan 0.000 0.445 68 L N 5.118 125.919 121.223 -0.703 0.000 2.381 68 L HA 0.553 4.892 4.340 -0.001 0.000 0.268 68 L C -0.940 175.406 176.870 -0.873 0.000 0.997 68 L CA -0.528 53.926 54.840 -0.643 0.000 0.818 68 L CB 2.249 43.916 42.059 -0.653 0.000 1.310 68 L HN 0.555 nan 8.230 nan 0.000 0.416 69 E N 1.714 121.635 120.200 -0.465 0.000 2.238 69 E HA 0.750 5.099 4.350 -0.001 0.000 0.267 69 E C -1.231 175.231 176.600 -0.230 0.000 0.887 69 E CA -0.927 55.246 56.400 -0.377 0.000 0.769 69 E CB 3.096 32.762 29.700 -0.057 0.000 1.187 69 E HN 0.409 nan 8.360 nan 0.000 0.416 70 V N -0.742 118.982 119.914 -0.318 0.000 2.962 70 V HA 0.674 4.794 4.120 -0.001 0.000 0.313 70 V C -1.286 174.912 176.094 0.173 0.000 1.099 70 V CA -0.852 61.399 62.300 -0.081 0.000 0.971 70 V CB 2.246 33.970 31.823 -0.164 0.000 1.028 70 V HN 0.852 nan 8.190 nan 0.000 0.430 71 W N 5.327 126.681 121.300 0.089 0.000 3.132 71 W HA 0.661 5.321 4.660 -0.000 0.000 0.337 71 W C -1.519 175.172 176.519 0.286 0.000 1.082 71 W CA -0.412 57.082 57.345 0.248 0.000 1.242 71 W CB 2.093 31.720 29.460 0.278 0.000 1.354 71 W HN 1.052 nan 8.180 nan 0.000 0.461 72 Q N 3.810 123.544 119.800 -0.110 0.000 2.511 72 Q HA 0.786 5.126 4.340 -0.001 0.000 0.289 72 Q C -1.314 174.301 176.000 -0.640 0.000 1.021 72 Q CA -0.944 54.707 55.803 -0.254 0.000 0.785 72 Q CB 2.068 30.733 28.738 -0.121 0.000 1.472 72 Q HN 0.369 nan 8.270 nan 0.000 0.411 73 A N 1.156 123.344 122.820 -1.053 0.000 2.296 73 A HA 0.443 4.763 4.320 -0.001 0.000 0.264 73 A C -0.311 176.949 177.584 -0.539 0.000 1.097 73 A CA 0.084 51.500 52.037 -1.034 0.000 0.811 73 A CB 0.008 18.407 19.000 -1.001 0.000 1.072 73 A HN 0.886 nan 8.150 nan 0.000 0.495 74 D N -0.301 119.778 120.400 -0.536 0.000 2.398 74 D HA 0.388 5.028 4.640 -0.001 0.000 0.264 74 D C 1.070 176.989 176.300 -0.636 0.000 1.263 74 D CA 0.191 53.642 54.000 -0.915 0.000 1.037 74 D CB 0.167 40.525 40.800 -0.737 0.000 1.101 74 D HN 0.454 nan 8.370 nan 0.000 0.551 75 A N -0.538 121.921 122.820 -0.601 0.000 2.070 75 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 75 A C 1.400 178.807 177.584 -0.296 0.000 1.159 75 A CA 0.932 52.730 52.037 -0.399 0.000 0.656 75 A CB -0.709 18.087 19.000 -0.340 0.000 0.800 75 A HN 0.506 nan 8.150 nan 0.000 0.453 76 N N -0.458 118.077 118.700 -0.276 0.000 2.322 76 N HA 0.187 4.927 4.740 -0.001 0.000 0.194 76 N C 0.955 176.346 175.510 -0.199 0.000 1.126 76 N CA 0.855 53.787 53.050 -0.198 0.000 0.845 76 N CB 0.263 38.660 38.487 -0.151 0.000 0.976 76 N HN 0.572 nan 8.380 nan 0.000 0.475 77 G N 0.884 109.521 108.800 -0.271 0.000 2.198 77 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 77 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 77 G C -0.318 174.410 174.900 -0.287 0.000 1.042 77 G CA -0.060 44.866 45.100 -0.291 0.000 0.791 77 G HN 0.401 nan 8.290 nan 0.000 0.502 78 E N -0.899 119.122 120.200 -0.298 0.000 2.199 78 E HA 0.515 4.865 4.350 -0.001 0.000 0.269 78 E C -0.806 175.645 176.600 -0.249 0.000 0.899 78 E CA -0.959 55.323 56.400 -0.196 0.000 0.772 78 E CB 1.089 30.732 29.700 -0.095 0.000 1.155 78 E HN 0.247 nan 8.360 nan 0.000 0.408 79 Y N 2.193 122.435 120.300 -0.097 0.000 2.425 79 Y HA 0.088 4.638 4.550 -0.000 0.000 0.347 79 Y C 0.152 176.045 175.900 -0.013 0.000 0.976 79 Y CA -0.478 57.523 58.100 -0.164 0.000 1.190 79 Y CB 0.837 39.206 38.460 -0.151 0.000 1.136 79 Y HN 0.211 nan 8.280 nan 0.000 0.517 80 Q N 4.077 123.956 119.800 0.132 0.000 2.456 80 Q HA 0.059 4.399 4.340 -0.001 0.000 0.234 80 Q C 0.468 176.641 176.000 0.288 0.000 1.061 80 Q CA -0.195 55.718 55.803 0.183 0.000 0.896 80 Q CB 0.769 29.616 28.738 0.181 0.000 1.233 80 Q HN 0.811 nan 8.270 nan 0.000 0.506 81 D N 0.699 121.312 120.400 0.354 0.000 2.213 81 D HA -0.071 4.568 4.640 -0.001 0.000 0.205 81 D C 0.280 176.748 176.300 0.280 0.000 0.961 81 D CA 0.183 54.444 54.000 0.435 0.000 0.853 81 D CB 0.158 41.181 40.800 0.372 0.000 0.967 81 D HN 0.291 nan 8.370 nan 0.000 0.496 82 A N 0.753 123.692 122.820 0.197 0.000 2.655 82 A HA 0.124 4.443 4.320 -0.001 0.000 0.297 82 A C -0.669 177.010 177.584 0.159 0.000 1.461 82 A CA -0.423 51.703 52.037 0.148 0.000 1.146 82 A CB -1.446 17.613 19.000 0.098 0.000 1.108 82 A HN 0.304 nan 8.150 nan 0.000 0.550 83 Y N 3.405 123.757 120.300 0.087 0.000 2.544 83 Y HA 0.276 4.826 4.550 -0.000 0.000 0.330 83 Y C 0.278 176.219 175.900 0.067 0.000 1.136 83 Y CA 0.877 59.030 58.100 0.088 0.000 1.417 83 Y CB 0.298 38.811 38.460 0.088 0.000 1.229 83 Y HN 0.722 nan 8.280 nan 0.000 0.532 84 N N 5.598 124.043 118.700 -0.424 0.000 2.493 84 N HA 0.114 4.854 4.740 -0.001 0.000 0.279 84 N C -0.306 175.011 175.510 -0.322 0.000 1.082 84 N CA -0.528 52.391 53.050 -0.217 0.000 0.963 84 N CB 1.067 39.512 38.487 -0.069 0.000 1.627 84 N HN 0.783 nan 8.380 nan 0.000 0.499 85 L N 1.851 122.977 121.223 -0.162 0.000 2.265 85 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 85 L C 1.544 178.376 176.870 -0.062 0.000 1.117 85 L CA 1.072 55.856 54.840 -0.094 0.000 0.782 85 L CB -0.021 42.053 42.059 0.025 0.000 0.914 85 L HN 0.631 nan 8.230 nan 0.000 0.441 86 E N -0.189 119.982 120.200 -0.048 0.000 2.208 86 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 86 E C 0.404 176.988 176.600 -0.027 0.000 0.988 86 E CA 0.040 56.427 56.400 -0.023 0.000 0.828 86 E CB 0.133 29.828 29.700 -0.008 0.000 0.763 86 E HN 0.436 nan 8.360 nan 0.000 0.478 87 N N 0.123 118.788 118.700 -0.059 0.000 2.416 87 N HA -0.023 4.717 4.740 -0.001 0.000 0.246 87 N C 0.474 175.978 175.510 -0.011 0.000 1.260 87 N CA 0.411 53.437 53.050 -0.039 0.000 0.897 87 N CB 0.890 39.331 38.487 -0.077 0.000 1.110 87 N HN 0.047 nan 8.380 nan 0.000 0.439 88 A N 1.180 124.023 122.820 0.039 0.000 1.929 88 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 88 A C 0.382 178.057 177.584 0.151 0.000 1.176 88 A CA 1.036 53.123 52.037 0.083 0.000 0.628 88 A CB -0.170 18.882 19.000 0.086 0.000 0.816 88 A HN 0.593 nan 8.150 nan 0.000 0.444 89 F N -0.105 119.819 119.950 -0.042 0.000 2.574 89 F HA 0.512 5.038 4.527 -0.001 0.000 0.313 89 F C -1.504 174.262 175.800 -0.056 0.000 1.130 89 F CA -1.254 56.713 58.000 -0.055 0.000 0.936 89 F CB 1.452 40.405 39.000 -0.078 0.000 1.219 89 F HN -0.043 nan 8.300 nan 0.000 0.445 90 N N 3.485 121.615 118.700 -0.950 0.000 2.342 90 N HA 0.192 4.931 4.740 -0.001 0.000 0.293 90 N C -0.065 174.740 175.510 -1.176 0.000 1.026 90 N CA -0.356 52.276 53.050 -0.697 0.000 0.857 90 N CB 2.161 40.409 38.487 -0.398 0.000 1.256 90 N HN 0.605 nan 8.380 nan 0.000 0.484 91 S N 0.878 116.278 115.700 -0.499 0.000 2.481 91 S HA 0.050 4.520 4.470 -0.001 0.000 0.231 91 S C 0.193 174.859 174.600 0.111 0.000 0.996 91 S CA 0.564 58.600 58.200 -0.274 0.000 0.942 91 S CB -0.075 62.906 63.200 -0.365 0.000 0.768 91 S HN 0.524 nan 8.310 nan 0.000 0.520 92 F N 0.536 120.622 119.950 0.226 0.000 2.508 92 F HA 0.679 5.206 4.527 -0.001 0.000 0.325 92 F C 0.192 176.123 175.800 0.219 0.000 1.090 92 F CA -0.383 57.844 58.000 0.378 0.000 0.945 92 F CB 1.414 40.696 39.000 0.470 0.000 1.156 92 F HN -0.010 nan 8.300 nan 0.000 0.463 93 G N 4.560 112.949 108.800 -0.685 0.000 2.684 93 G HA2 0.626 4.586 3.960 -0.001 0.000 0.290 93 G HA3 0.626 4.586 3.960 -0.001 0.000 0.290 93 G C -1.972 172.426 174.900 -0.836 0.000 1.425 93 G CA -1.128 43.627 45.100 -0.574 0.000 0.822 93 G HN 0.659 nan 8.290 nan 0.000 0.482 94 R N -0.482 119.720 120.500 -0.498 0.000 2.686 94 R HA 0.799 5.139 4.340 -0.001 0.000 0.283 94 R C -1.183 174.657 176.300 -0.767 0.000 0.978 94 R CA -0.716 55.111 56.100 -0.454 0.000 0.897 94 R CB 2.420 32.790 30.300 0.116 0.000 1.192 94 R HN 0.593 nan 8.270 nan 0.000 0.457 95 T N -0.163 113.947 114.554 -0.740 0.000 2.816 95 T HA 0.802 5.152 4.350 -0.001 0.000 0.299 95 T C -1.795 172.788 174.700 -0.196 0.000 1.230 95 T CA -0.404 61.223 62.100 -0.788 0.000 1.007 95 T CB 1.944 70.494 68.868 -0.530 0.000 1.289 95 T HN 0.733 nan 8.240 nan 0.000 0.508 96 A N 1.111 124.009 122.820 0.129 0.000 2.606 96 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 96 A C -0.198 177.558 177.584 0.286 0.000 1.082 96 A CA -0.482 51.763 52.037 0.346 0.000 0.685 96 A CB 1.208 20.554 19.000 0.578 0.000 1.284 96 A HN 1.104 nan 8.150 nan 0.000 0.408 97 T N -0.392 114.331 114.554 0.283 0.000 2.882 97 T HA 0.576 4.925 4.350 -0.001 0.000 0.287 97 T C 0.543 175.277 174.700 0.057 0.000 0.992 97 T CA 0.286 62.521 62.100 0.226 0.000 1.076 97 T CB 0.765 69.789 68.868 0.260 0.000 0.961 97 T HN 1.592 nan 8.240 nan 0.000 0.490 98 T N 0.946 115.510 114.554 0.017 0.000 2.926 98 T HA 0.179 4.529 4.350 -0.001 0.000 0.307 98 T C 0.685 175.415 174.700 0.049 0.000 1.059 98 T CA -0.607 61.439 62.100 -0.089 0.000 1.122 98 T CB -0.037 68.815 68.868 -0.027 0.000 0.972 98 T HN 0.419 nan 8.240 nan 0.000 0.545 99 F N 1.401 121.391 119.950 0.066 0.000 2.293 99 F HA 0.041 4.568 4.527 -0.001 0.000 0.300 99 F C 2.093 177.923 175.800 0.050 0.000 1.086 99 F CA 0.456 58.495 58.000 0.066 0.000 1.375 99 F CB -0.735 38.304 39.000 0.066 0.000 1.045 99 F HN 0.737 nan 8.300 nan 0.000 0.516 100 D N 0.309 120.822 120.400 0.187 0.000 2.296 100 D HA 0.019 4.658 4.640 -0.001 0.000 0.248 100 D C 2.235 178.584 176.300 0.082 0.000 1.162 100 D CA 0.831 54.900 54.000 0.115 0.000 0.956 100 D CB -1.000 39.850 40.800 0.084 0.000 1.011 100 D HN 0.095 nan 8.370 nan 0.000 0.404 101 A N 0.296 123.150 122.820 0.056 0.000 1.940 101 A HA 0.144 4.463 4.320 -0.001 0.000 0.219 101 A C 2.031 179.632 177.584 0.028 0.000 1.176 101 A CA 2.792 54.849 52.037 0.034 0.000 0.631 101 A CB -1.332 17.679 19.000 0.018 0.000 0.814 101 A HN 1.007 nan 8.150 nan 0.000 0.446 102 G N -0.974 107.854 108.800 0.047 0.000 2.198 102 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.257 102 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.257 102 G C -0.138 174.777 174.900 0.025 0.000 1.042 102 G CA 0.593 45.725 45.100 0.054 0.000 0.791 102 G HN 0.859 nan 8.290 nan 0.000 0.502 103 E N -0.041 120.165 120.200 0.011 0.000 2.238 103 E HA 0.611 4.961 4.350 -0.001 0.000 0.267 103 E C 0.584 177.187 176.600 0.005 0.000 0.887 103 E CA -1.442 54.918 56.400 -0.066 0.000 0.769 103 E CB 1.227 30.849 29.700 -0.131 0.000 1.187 103 E HN 0.425 nan 8.360 nan 0.000 0.416 104 W N 2.587 123.881 121.300 -0.009 0.000 2.578 104 W HA 0.682 5.342 4.660 -0.000 0.000 0.353 104 W C -1.009 175.475 176.519 -0.058 0.000 1.088 104 W CA -0.848 56.477 57.345 -0.033 0.000 1.235 104 W CB 0.859 30.296 29.460 -0.038 0.000 1.362 104 W HN 0.546 nan 8.180 nan 0.000 0.592 105 T N -0.052 114.641 114.554 0.231 0.000 2.900 105 T HA 0.658 5.007 4.350 -0.001 0.000 0.303 105 T C -1.836 172.889 174.700 0.041 0.000 1.142 105 T CA -0.769 61.337 62.100 0.010 0.000 1.007 105 T CB 2.190 70.980 68.868 -0.129 0.000 1.156 105 T HN 0.479 nan 8.240 nan 0.000 0.490 106 L N 1.759 122.945 121.223 -0.061 0.000 2.455 106 L HA 0.546 4.885 4.340 -0.001 0.000 0.264 106 L C -1.331 175.371 176.870 -0.279 0.000 0.968 106 L CA -0.496 54.272 54.840 -0.120 0.000 0.827 106 L CB 2.085 44.213 42.059 0.116 0.000 1.317 106 L HN 0.851 nan 8.230 nan 0.000 0.407 107 H N 3.076 122.176 119.070 0.049 0.000 2.595 107 H HA 0.619 5.175 4.556 -0.001 0.000 0.313 107 H C -0.453 174.917 175.328 0.070 0.000 1.023 107 H CA -0.123 55.968 56.048 0.072 0.000 1.218 107 H CB 1.780 31.584 29.762 0.070 0.000 1.403 107 H HN 0.654 nan 8.280 nan 0.000 0.477 108 T N 1.574 116.228 114.554 0.167 0.000 2.612 108 T HA 0.467 4.816 4.350 -0.001 0.000 0.296 108 T C -1.035 173.661 174.700 -0.008 0.000 1.148 108 T CA -0.311 61.867 62.100 0.130 0.000 1.077 108 T CB 0.935 69.893 68.868 0.149 0.000 1.591 108 T HN 0.347 nan 8.240 nan 0.000 0.479 109 V N 0.307 120.181 119.914 -0.065 0.000 2.864 109 V HA 0.771 4.890 4.120 -0.001 0.000 0.314 109 V C -0.403 175.561 176.094 -0.218 0.000 1.073 109 V CA -1.093 61.058 62.300 -0.248 0.000 0.956 109 V CB 1.542 33.087 31.823 -0.462 0.000 1.023 109 V HN 0.943 nan 8.190 nan 0.000 0.435 110 K N 4.120 124.357 120.400 -0.272 0.000 2.416 110 K HA 0.365 4.685 4.320 -0.001 0.000 0.283 110 K C -2.305 174.064 176.600 -0.385 0.000 1.037 110 K CA -1.430 54.611 56.287 -0.410 0.000 0.995 110 K CB 0.650 32.849 32.500 -0.500 0.000 0.938 110 K HN 0.697 nan 8.250 nan 0.000 0.475 111 P HA 0.042 nan 4.420 nan 0.000 0.271 111 P C -0.126 176.966 177.300 -0.346 0.000 1.216 111 P CA -0.276 62.605 63.100 -0.366 0.000 0.776 111 P CB 0.993 32.484 31.700 -0.348 0.000 0.881 112 G N 1.624 110.214 108.800 -0.350 0.000 2.616 112 G HA2 0.338 4.298 3.960 -0.001 0.000 0.268 112 G HA3 0.338 4.298 3.960 -0.001 0.000 0.268 112 G C -0.401 174.352 174.900 -0.244 0.000 1.213 112 G CA -0.573 44.366 45.100 -0.268 0.000 0.926 112 G HN 0.365 nan 8.290 nan 0.000 0.523 113 V N 0.044 119.862 119.914 -0.159 0.000 2.614 113 V HA 0.388 4.508 4.120 -0.001 0.000 0.291 113 V C 0.666 176.707 176.094 -0.088 0.000 1.049 113 V CA -0.193 62.051 62.300 -0.093 0.000 1.038 113 V CB 0.897 32.694 31.823 -0.044 0.000 0.980 113 V HN 0.738 nan 8.190 nan 0.000 0.481 114 V N 2.169 122.063 119.914 -0.034 0.000 2.914 114 V HA 0.725 4.845 4.120 -0.001 0.000 0.314 114 V C -0.518 175.612 176.094 0.061 0.000 1.084 114 V CA -1.089 61.218 62.300 0.012 0.000 0.963 114 V CB 2.302 34.153 31.823 0.047 0.000 1.025 114 V HN 0.700 nan 8.190 nan 0.000 0.432 115 N N 3.063 121.794 118.700 0.053 0.000 2.487 115 N HA 0.402 5.142 4.740 -0.001 0.000 0.292 115 N C -0.295 175.245 175.510 0.050 0.000 1.108 115 N CA -0.357 52.719 53.050 0.044 0.000 0.956 115 N CB 1.263 39.767 38.487 0.028 0.000 1.176 115 N HN 1.048 nan 8.380 nan 0.000 0.484 116 N N -0.184 118.535 118.700 0.031 0.000 2.379 116 N HA 0.182 4.921 4.740 -0.001 0.000 0.260 116 N C 0.779 176.294 175.510 0.008 0.000 1.254 116 N CA -0.279 52.777 53.050 0.010 0.000 0.958 116 N CB 0.076 38.556 38.487 -0.010 0.000 1.208 116 N HN 0.419 nan 8.380 nan 0.000 0.532 117 A N 0.001 122.819 122.820 -0.003 0.000 1.948 117 A HA -0.057 4.263 4.320 -0.001 0.000 0.220 117 A C 2.013 179.599 177.584 0.002 0.000 1.177 117 A CA 2.284 54.320 52.037 -0.001 0.000 0.636 117 A CB -1.426 17.568 19.000 -0.009 0.000 0.815 117 A HN 0.922 nan 8.150 nan 0.000 0.449 118 A N -1.862 120.958 122.820 0.000 0.000 2.235 118 A HA 0.398 4.717 4.320 -0.001 0.000 0.208 118 A C 1.792 179.379 177.584 0.005 0.000 1.172 118 A CA 1.205 53.244 52.037 0.002 0.000 0.786 118 A CB -1.058 17.942 19.000 0.000 0.000 0.804 118 A HN 1.967 nan 8.150 nan 0.000 0.479 119 G N -1.589 107.215 108.800 0.008 0.000 2.136 119 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.242 119 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.242 119 G C 0.081 174.987 174.900 0.010 0.000 0.989 119 G CA 0.187 45.293 45.100 0.010 0.000 0.682 119 G HN 0.814 nan 8.290 nan 0.000 0.522 120 V N 1.245 121.165 119.914 0.010 0.000 2.481 120 V HA 0.495 4.615 4.120 -0.001 0.000 0.286 120 V C -1.658 174.448 176.094 0.020 0.000 1.042 120 V CA -1.798 60.509 62.300 0.012 0.000 0.928 120 V CB 1.757 33.585 31.823 0.008 0.000 0.986 120 V HN 0.095 nan 8.190 nan 0.000 0.462 121 P HA 0.273 nan 4.420 nan 0.000 0.271 121 P C -0.541 176.792 177.300 0.055 0.000 1.216 121 P CA 0.006 63.127 63.100 0.035 0.000 0.776 121 P CB 0.458 32.173 31.700 0.026 0.000 0.881 122 M N 1.785 121.438 119.600 0.087 0.000 2.472 122 M HA 0.550 5.030 4.480 -0.001 0.000 0.331 122 M C 0.382 176.801 176.300 0.198 0.000 1.170 122 M CA -0.942 54.442 55.300 0.139 0.000 1.009 122 M CB 1.878 34.569 32.600 0.152 0.000 1.672 122 M HN 0.286 nan 8.290 nan 0.000 0.453 123 A N 2.895 125.886 122.820 0.284 0.000 2.445 123 A HA 0.454 4.773 4.320 -0.001 0.000 0.242 123 A C -2.421 175.349 177.584 0.311 0.000 1.075 123 A CA -1.163 51.059 52.037 0.307 0.000 0.777 123 A CB -0.785 18.457 19.000 0.403 0.000 1.013 123 A HN 0.440 nan 8.150 nan 0.000 0.493 124 P HA 0.078 nan 4.420 nan 0.000 0.260 124 P C -0.548 176.795 177.300 0.072 0.000 1.172 124 P CA 1.110 64.240 63.100 0.051 0.000 0.760 124 P CB 0.132 31.830 31.700 -0.004 0.000 0.773 125 H N 1.887 120.853 119.070 -0.174 0.000 3.037 125 H HA 0.542 5.098 4.556 -0.001 0.000 0.355 125 H C -1.441 173.736 175.328 -0.251 0.000 1.263 125 H CA -1.049 54.718 56.048 -0.468 0.000 1.129 125 H CB 0.893 30.089 29.762 -0.944 0.000 1.861 125 H HN 0.165 nan 8.280 nan 0.000 0.546 126 I N 2.242 122.672 120.570 -0.232 0.000 2.436 126 I HA 0.161 4.331 4.170 -0.001 0.000 0.289 126 I C -0.389 175.733 176.117 0.008 0.000 1.010 126 I CA -0.848 60.383 61.300 -0.114 0.000 1.098 126 I CB 1.705 39.627 38.000 -0.129 0.000 1.266 126 I HN 0.407 nan 8.210 nan 0.000 0.434 127 N N 7.691 126.488 118.700 0.163 0.000 2.458 127 N HA 0.483 5.222 4.740 -0.001 0.000 0.270 127 N C -0.713 174.928 175.510 0.219 0.000 1.102 127 N CA 0.004 53.206 53.050 0.253 0.000 0.967 127 N CB 1.936 40.645 38.487 0.369 0.000 1.078 127 N HN 0.433 nan 8.380 nan 0.000 0.471 128 I N 0.698 121.408 120.570 0.232 0.000 2.608 128 I HA 0.211 4.380 4.170 -0.001 0.000 0.295 128 I C -0.142 176.121 176.117 0.243 0.000 1.049 128 I CA -0.610 60.789 61.300 0.165 0.000 1.063 128 I CB 1.982 40.043 38.000 0.103 0.000 1.248 128 I HN 0.222 nan 8.210 nan 0.000 0.424 129 S N 5.669 121.446 115.700 0.128 0.000 2.596 129 S HA 0.494 4.964 4.470 -0.001 0.000 0.318 129 S C -0.842 173.664 174.600 -0.157 0.000 1.097 129 S CA -0.412 57.799 58.200 0.018 0.000 1.080 129 S CB 1.275 64.543 63.200 0.113 0.000 0.991 129 S HN 0.368 nan 8.310 nan 0.000 0.471 130 L N 4.975 126.033 121.223 -0.275 0.000 2.282 130 L HA 0.764 5.103 4.340 -0.001 0.000 0.288 130 L C -1.704 174.948 176.870 -0.362 0.000 1.033 130 L CA -0.068 54.645 54.840 -0.212 0.000 0.807 130 L CB 0.037 42.030 42.059 -0.109 0.000 1.209 130 L HN 0.468 nan 8.230 nan 0.000 0.423 131 F N 4.184 124.164 119.950 0.050 0.000 2.563 131 F HA 0.933 5.459 4.527 -0.001 0.000 0.316 131 F C 0.198 176.056 175.800 0.097 0.000 1.076 131 F CA -0.162 57.901 58.000 0.106 0.000 0.921 131 F CB 2.010 41.143 39.000 0.221 0.000 1.209 131 F HN 0.759 nan 8.300 nan 0.000 0.462 132 A N 1.567 124.529 122.820 0.237 0.000 2.522 132 A HA 0.561 4.880 4.320 -0.001 0.000 0.294 132 A C -1.104 176.508 177.584 0.046 0.000 1.001 132 A CA -1.248 50.861 52.037 0.121 0.000 0.642 132 A CB 0.958 20.012 19.000 0.091 0.000 1.326 132 A HN 0.941 nan 8.150 nan 0.000 0.435 133 R N 0.535 121.030 120.500 -0.009 0.000 2.585 133 R HA 0.423 4.763 4.340 -0.001 0.000 0.275 133 R C 0.996 177.281 176.300 -0.024 0.000 1.018 133 R CA 1.213 57.285 56.100 -0.045 0.000 1.072 133 R CB 0.176 30.414 30.300 -0.103 0.000 0.953 133 R HN 2.595 nan 8.270 nan 0.000 0.419 134 G N 2.851 111.635 108.800 -0.027 0.000 2.241 134 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 134 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 134 G C 0.108 174.988 174.900 -0.034 0.000 0.998 134 G CA 0.127 45.212 45.100 -0.026 0.000 0.621 134 G HN 0.585 nan 8.290 nan 0.000 0.519 135 I N 2.192 122.743 120.570 -0.031 0.000 2.306 135 I HA 0.289 4.459 4.170 -0.001 0.000 0.288 135 I C 1.027 177.122 176.117 -0.036 0.000 1.036 135 I CA -0.985 60.278 61.300 -0.061 0.000 1.221 135 I CB 1.258 39.205 38.000 -0.088 0.000 1.385 135 I HN -0.035 nan 8.210 nan 0.000 0.472 136 N N 5.476 124.143 118.700 -0.055 0.000 2.142 136 N HA 0.043 4.783 4.740 -0.001 0.000 0.186 136 N C 0.325 175.815 175.510 -0.033 0.000 1.023 136 N CA 1.280 54.309 53.050 -0.036 0.000 0.852 136 N CB 0.577 39.038 38.487 -0.044 0.000 0.998 136 N HN 0.506 nan 8.380 nan 0.000 0.424 137 I N 1.786 122.294 120.570 -0.102 0.000 2.533 137 I HA 0.084 4.254 4.170 -0.001 0.000 0.290 137 I C -0.333 175.586 176.117 -0.329 0.000 1.056 137 I CA -0.908 60.290 61.300 -0.170 0.000 1.057 137 I CB 1.453 39.323 38.000 -0.216 0.000 1.240 137 I HN 0.152 nan 8.210 nan 0.000 0.423 138 H N 6.692 125.542 119.070 -0.367 0.000 2.948 138 H HA 0.190 4.746 4.556 -0.001 0.000 0.351 138 H C -1.255 173.653 175.328 -0.699 0.000 1.079 138 H CA -0.226 55.389 56.048 -0.722 0.000 1.407 138 H CB 0.465 29.331 29.762 -1.494 0.000 1.373 138 H HN 0.461 nan 8.280 nan 0.000 0.605 139 L N 3.095 123.946 121.223 -0.620 0.000 2.307 139 L HA 0.214 4.553 4.340 -0.001 0.000 0.282 139 L C 0.384 177.065 176.870 -0.314 0.000 1.051 139 L CA -0.616 53.875 54.840 -0.582 0.000 0.804 139 L CB 0.892 42.403 42.059 -0.914 0.000 1.197 139 L HN 0.567 nan 8.230 nan 0.000 0.431 140 H N 1.355 120.446 119.070 0.035 0.000 2.467 140 H HA 0.477 5.032 4.556 -0.001 0.000 0.326 140 H C -0.394 175.227 175.328 0.488 0.000 1.094 140 H CA -0.149 56.063 56.048 0.274 0.000 1.253 140 H CB 2.191 32.123 29.762 0.284 0.000 1.439 140 H HN 0.506 nan 8.280 nan 0.000 0.479 141 T N 2.264 117.197 114.554 0.631 0.000 2.787 141 T HA 0.533 4.883 4.350 -0.001 0.000 0.297 141 T C -0.885 174.131 174.700 0.526 0.000 1.221 141 T CA -0.761 61.667 62.100 0.547 0.000 1.006 141 T CB 1.819 70.928 68.868 0.403 0.000 1.328 141 T HN 0.600 nan 8.240 nan 0.000 0.509 142 R N 1.221 122.015 120.500 0.490 0.000 2.686 142 R HA 0.596 4.936 4.340 -0.001 0.000 0.283 142 R C -1.290 174.968 176.300 -0.070 0.000 0.978 142 R CA -0.812 55.421 56.100 0.220 0.000 0.897 142 R CB 2.069 32.506 30.300 0.229 0.000 1.192 142 R HN 0.508 nan 8.270 nan 0.000 0.457 143 L N 3.646 124.608 121.223 -0.434 0.000 2.287 143 L HA 0.491 4.830 4.340 -0.001 0.000 0.287 143 L C -1.417 174.954 176.870 -0.831 0.000 1.022 143 L CA -0.576 53.712 54.840 -0.919 0.000 0.814 143 L CB 0.516 41.923 42.059 -1.087 0.000 1.217 143 L HN 0.576 nan 8.230 nan 0.000 0.420 144 Y N 3.638 123.565 120.300 -0.622 0.000 2.534 144 Y HA 0.522 5.072 4.550 -0.001 0.000 0.329 144 Y C -0.507 174.968 175.900 -0.708 0.000 1.154 144 Y CA -0.397 57.418 58.100 -0.476 0.000 1.192 144 Y CB 1.571 39.953 38.460 -0.129 0.000 1.275 144 Y HN 0.354 nan 8.280 nan 0.000 0.491 145 F N 0.878 120.849 119.950 0.035 0.000 2.443 145 F HA 0.217 4.744 4.527 -0.000 0.000 0.335 145 F C 1.004 176.860 175.800 0.092 0.000 1.104 145 F CA -1.104 56.853 58.000 -0.072 0.000 1.013 145 F CB 1.051 39.877 39.000 -0.290 0.000 1.136 145 F HN 0.560 nan 8.300 nan 0.000 0.470 146 D N 0.258 120.853 120.400 0.326 0.000 2.264 146 D HA -0.194 4.445 4.640 -0.001 0.000 0.208 146 D C 0.985 177.421 176.300 0.227 0.000 0.966 146 D CA 1.104 55.250 54.000 0.244 0.000 0.864 146 D CB -0.515 40.414 40.800 0.216 0.000 0.933 146 D HN 0.585 nan 8.370 nan 0.000 0.499 147 D N 0.061 120.638 120.400 0.294 0.000 2.319 147 D HA -0.079 4.561 4.640 -0.001 0.000 0.230 147 D C 0.388 176.776 176.300 0.147 0.000 1.094 147 D CA 0.115 54.239 54.000 0.206 0.000 0.856 147 D CB -0.202 40.733 40.800 0.225 0.000 0.915 147 D HN 0.168 nan 8.370 nan 0.000 0.517 148 E N -0.049 120.250 120.200 0.165 0.000 2.789 148 E HA 0.290 4.640 4.350 -0.001 0.000 0.208 148 E C 1.246 177.912 176.600 0.110 0.000 0.988 148 E CA -0.153 56.325 56.400 0.129 0.000 1.092 148 E CB 0.956 30.759 29.700 0.171 0.000 1.066 148 E HN 0.289 nan 8.360 nan 0.000 0.465 149 A N 0.865 123.740 122.820 0.091 0.000 1.958 149 A HA -0.308 4.012 4.320 -0.001 0.000 0.221 149 A C 2.125 179.735 177.584 0.042 0.000 1.178 149 A CA 1.636 53.710 52.037 0.061 0.000 0.642 149 A CB -0.238 18.793 19.000 0.052 0.000 0.816 149 A HN 0.239 nan 8.150 nan 0.000 0.453 150 Q N -1.026 118.799 119.800 0.042 0.000 2.046 150 Q HA -0.042 4.298 4.340 -0.001 0.000 0.200 150 Q C 2.527 178.546 176.000 0.032 0.000 0.975 150 Q CA 1.371 57.192 55.803 0.029 0.000 0.836 150 Q CB -0.365 28.388 28.738 0.024 0.000 0.896 150 Q HN 0.697 nan 8.270 nan 0.000 0.428 151 A N 1.435 124.284 122.820 0.048 0.000 1.877 151 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 151 A C 1.766 179.388 177.584 0.063 0.000 1.186 151 A CA 1.633 53.707 52.037 0.062 0.000 0.620 151 A CB -0.639 18.413 19.000 0.088 0.000 0.822 151 A HN 0.298 nan 8.150 nan 0.000 0.443 152 N N 0.691 119.429 118.700 0.064 0.000 2.094 152 N HA -0.180 4.559 4.740 -0.001 0.000 0.191 152 N C 1.801 177.279 175.510 -0.053 0.000 1.023 152 N CA 1.787 54.833 53.050 -0.007 0.000 0.857 152 N CB -0.657 37.823 38.487 -0.012 0.000 1.013 152 N HN 0.490 nan 8.380 nan 0.000 0.426 153 A N 0.945 123.753 122.820 -0.019 0.000 1.972 153 A HA -0.101 4.219 4.320 -0.001 0.000 0.219 153 A C 1.713 179.286 177.584 -0.019 0.000 1.169 153 A CA 1.312 53.335 52.037 -0.022 0.000 0.635 153 A CB -0.060 18.936 19.000 -0.007 0.000 0.810 153 A HN 0.148 nan 8.150 nan 0.000 0.446 154 K N -0.955 119.442 120.400 -0.005 0.000 2.374 154 K HA 0.123 4.443 4.320 -0.001 0.000 0.196 154 K C 0.225 176.826 176.600 0.001 0.000 1.023 154 K CA -0.123 56.164 56.287 -0.000 0.000 1.103 154 K CB -1.063 31.443 32.500 0.010 0.000 0.848 154 K HN 0.389 nan 8.250 nan 0.000 0.528 155 C N 5.158 124.453 119.300 -0.008 0.000 2.648 155 C HA 0.084 4.544 4.460 -0.001 0.000 0.406 155 C C -0.668 174.310 174.990 -0.021 0.000 1.406 155 C CA -1.538 57.481 59.018 0.002 0.000 1.610 155 C CB 0.265 27.999 27.740 -0.010 0.000 2.451 155 C HN 0.306 nan 8.230 nan 0.000 0.608 156 P HA -0.100 nan 4.420 nan 0.000 0.220 156 P C 1.498 178.776 177.300 -0.036 0.000 1.148 156 P CA 1.440 64.529 63.100 -0.019 0.000 0.803 156 P CB 0.098 31.790 31.700 -0.013 0.000 0.782 157 V N -0.244 119.638 119.914 -0.054 0.000 2.346 157 V HA -0.147 3.972 4.120 -0.001 0.000 0.244 157 V C 2.630 178.692 176.094 -0.052 0.000 1.037 157 V CA 1.118 63.361 62.300 -0.094 0.000 1.029 157 V CB -1.188 30.517 31.823 -0.197 0.000 0.663 157 V HN -0.012 nan 8.190 nan 0.000 0.454 158 L N 0.820 121.989 121.223 -0.089 0.000 2.079 158 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 158 L C 2.176 179.016 176.870 -0.050 0.000 1.081 158 L CA 1.796 56.557 54.840 -0.132 0.000 0.752 158 L CB -1.128 40.719 42.059 -0.354 0.000 0.896 158 L HN 0.369 nan 8.230 nan 0.000 0.433 159 N N -0.714 117.960 118.700 -0.044 0.000 2.453 159 N HA -0.121 4.618 4.740 -0.001 0.000 0.183 159 N C 1.786 177.298 175.510 0.004 0.000 1.041 159 N CA 0.838 53.876 53.050 -0.021 0.000 0.900 159 N CB -0.026 38.448 38.487 -0.021 0.000 0.961 159 N HN 0.400 nan 8.380 nan 0.000 0.443 160 L N 0.771 122.007 121.223 0.022 0.000 2.313 160 L HA 0.081 4.420 4.340 -0.001 0.000 0.214 160 L C 0.647 177.558 176.870 0.067 0.000 1.119 160 L CA 0.325 55.193 54.840 0.046 0.000 0.809 160 L CB -0.067 42.025 42.059 0.054 0.000 0.933 160 L HN 0.010 nan 8.230 nan 0.000 0.449 161 I N 0.492 121.106 120.570 0.074 0.000 2.389 161 I HA -0.056 4.114 4.170 -0.001 0.000 0.295 161 I C 1.419 177.550 176.117 0.024 0.000 1.117 161 I CA 0.054 61.391 61.300 0.061 0.000 1.317 161 I CB 0.511 38.546 38.000 0.059 0.000 1.431 161 I HN 0.194 nan 8.210 nan 0.000 0.521 162 E N 3.940 124.153 120.200 0.022 0.000 2.086 162 E HA -0.230 4.119 4.350 -0.001 0.000 0.205 162 E C 0.441 177.041 176.600 0.001 0.000 1.027 162 E CA 1.391 57.797 56.400 0.011 0.000 0.830 162 E CB 0.123 29.829 29.700 0.010 0.000 0.751 162 E HN 0.574 nan 8.360 nan 0.000 0.456 163 Q N -0.044 119.753 119.800 -0.004 0.000 2.349 163 Q HA 0.107 4.447 4.340 -0.001 0.000 0.254 163 Q C -1.869 174.121 176.000 -0.017 0.000 0.980 163 Q CA -1.761 54.036 55.803 -0.011 0.000 0.924 163 Q CB 1.168 29.897 28.738 -0.015 0.000 1.209 163 Q HN 0.042 nan 8.270 nan 0.000 0.445 164 P HA -0.247 nan 4.420 nan 0.000 0.216 164 P C 0.796 178.082 177.300 -0.023 0.000 1.157 164 P CA 1.599 64.687 63.100 -0.020 0.000 0.880 164 P CB 0.443 32.133 31.700 -0.016 0.000 0.791 165 Q N -0.648 119.139 119.800 -0.022 0.000 2.152 165 Q HA -0.161 4.179 4.340 -0.001 0.000 0.206 165 Q C 2.158 178.139 176.000 -0.033 0.000 0.985 165 Q CA 1.507 57.295 55.803 -0.025 0.000 0.863 165 Q CB -0.788 27.935 28.738 -0.025 0.000 0.904 165 Q HN 0.343 nan 8.270 nan 0.000 0.422 166 R N 0.179 120.656 120.500 -0.038 0.000 2.115 166 R HA 0.026 4.365 4.340 -0.001 0.000 0.226 166 R C 2.212 178.481 176.300 -0.051 0.000 1.100 166 R CA 0.884 56.952 56.100 -0.054 0.000 0.980 166 R CB -0.184 30.080 30.300 -0.061 0.000 0.875 166 R HN 0.228 nan 8.270 nan 0.000 0.445 167 R N 1.136 121.613 120.500 -0.039 0.000 2.091 167 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 167 R C 2.021 178.303 176.300 -0.030 0.000 1.136 167 R CA 1.567 57.642 56.100 -0.043 0.000 0.959 167 R CB -0.154 30.111 30.300 -0.058 0.000 0.856 167 R HN 0.351 nan 8.270 nan 0.000 0.437 168 E N -0.371 119.817 120.200 -0.020 0.000 2.160 168 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 168 E C 1.883 178.499 176.600 0.027 0.000 0.991 168 E CA 1.710 58.112 56.400 0.003 0.000 0.810 168 E CB -0.162 29.535 29.700 -0.005 0.000 0.742 168 E HN 0.499 nan 8.360 nan 0.000 0.466 169 T N -0.924 113.631 114.554 0.003 0.000 2.977 169 T HA -0.083 4.266 4.350 -0.001 0.000 0.271 169 T C 1.625 176.403 174.700 0.129 0.000 1.105 169 T CA 0.684 62.781 62.100 -0.005 0.000 1.116 169 T CB -0.109 68.702 68.868 -0.096 0.000 0.878 169 T HN 0.105 nan 8.240 nan 0.000 0.509 170 L N -0.230 121.106 121.223 0.189 0.000 2.607 170 L HA 0.459 4.799 4.340 -0.001 0.000 0.228 170 L C 0.425 177.499 176.870 0.339 0.000 1.123 170 L CA -0.156 54.908 54.840 0.374 0.000 0.890 170 L CB 0.034 42.255 42.059 0.269 0.000 1.103 170 L HN 0.265 nan 8.230 nan 0.000 0.468 171 I N 1.073 121.792 120.570 0.249 0.000 2.312 171 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 171 I C 0.748 177.005 176.117 0.234 0.000 1.031 171 I CA -0.257 61.150 61.300 0.177 0.000 1.293 171 I CB 1.204 39.275 38.000 0.117 0.000 1.403 171 I HN -0.027 nan 8.210 nan 0.000 0.484 172 A N 5.411 128.309 122.820 0.130 0.000 2.425 172 A HA 0.584 4.903 4.320 -0.001 0.000 0.249 172 A C 0.409 178.188 177.584 0.326 0.000 1.084 172 A CA -0.498 51.681 52.037 0.236 0.000 0.781 172 A CB 0.196 19.211 19.000 0.026 0.000 1.019 172 A HN 0.725 nan 8.150 nan 0.000 0.490 173 K N 2.753 123.338 120.400 0.309 0.000 2.267 173 K HA 0.404 4.724 4.320 -0.001 0.000 0.282 173 K C 0.221 176.947 176.600 0.209 0.000 1.078 173 K CA -0.482 55.947 56.287 0.236 0.000 0.903 173 K CB 0.267 32.848 32.500 0.134 0.000 1.111 173 K HN 0.902 nan 8.250 nan 0.000 0.475 174 R N 1.531 122.123 120.500 0.155 0.000 2.570 174 R HA 0.312 4.652 4.340 -0.001 0.000 0.277 174 R C 0.192 176.389 176.300 -0.173 0.000 1.039 174 R CA 0.699 56.629 56.100 -0.284 0.000 1.065 174 R CB -0.313 29.833 30.300 -0.257 0.000 0.964 174 R HN 0.995 nan 8.270 nan 0.000 0.428 175 C N 1.034 120.189 119.300 -0.242 0.000 3.311 175 C HA 0.734 5.194 4.460 -0.001 0.000 0.366 175 C C -1.099 173.804 174.990 -0.145 0.000 1.694 175 C CA -1.008 57.931 59.018 -0.132 0.000 1.244 175 C CB 1.492 29.190 27.740 -0.070 0.000 2.038 175 C HN 0.841 nan 8.230 nan 0.000 0.436 176 E N -0.468 119.681 120.200 -0.085 0.000 2.272 176 E HA 0.755 5.104 4.350 -0.001 0.000 0.269 176 E C -1.737 174.840 176.600 -0.038 0.000 0.877 176 E CA -0.434 55.928 56.400 -0.063 0.000 0.755 176 E CB 2.123 31.794 29.700 -0.048 0.000 1.192 176 E HN 0.742 nan 8.360 nan 0.000 0.422 177 V N 4.686 124.586 119.914 -0.023 0.000 2.447 177 V HA 0.279 4.399 4.120 -0.001 0.000 0.292 177 V C -0.946 175.151 176.094 0.005 0.000 1.021 177 V CA -0.787 61.508 62.300 -0.008 0.000 0.850 177 V CB 1.701 33.521 31.823 -0.004 0.000 1.005 177 V HN 0.923 nan 8.190 nan 0.000 0.426 178 D N 3.930 124.332 120.400 0.003 0.000 2.699 178 D HA -0.172 4.468 4.640 -0.001 0.000 0.239 178 D C 1.292 177.594 176.300 0.003 0.000 1.136 178 D CA 1.477 55.481 54.000 0.007 0.000 0.668 178 D CB -0.967 39.843 40.800 0.016 0.000 1.060 178 D HN 1.452 nan 8.370 nan 0.000 0.429 179 G N 0.156 108.953 108.800 -0.004 0.000 2.321 179 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.287 179 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.287 179 G C 0.256 175.153 174.900 -0.006 0.000 1.018 179 G CA 1.279 46.374 45.100 -0.009 0.000 0.855 179 G HN 0.700 nan 8.290 nan 0.000 0.507 180 K N 0.034 120.433 120.400 -0.002 0.000 2.207 180 K HA 0.650 4.969 4.320 -0.001 0.000 0.255 180 K C 0.366 176.959 176.600 -0.011 0.000 0.941 180 K CA -0.473 55.820 56.287 0.010 0.000 0.825 180 K CB 1.107 33.630 32.500 0.038 0.000 1.119 180 K HN -0.028 nan 8.250 nan 0.000 0.430 181 T N 2.488 117.036 114.554 -0.010 0.000 2.799 181 T HA 0.469 4.819 4.350 -0.001 0.000 0.296 181 T C -0.456 174.213 174.700 -0.052 0.000 0.947 181 T CA -0.094 61.966 62.100 -0.067 0.000 1.141 181 T CB 0.728 69.572 68.868 -0.041 0.000 0.891 181 T HN 0.653 nan 8.240 nan 0.000 0.533 182 A N 3.320 126.045 122.820 -0.157 0.000 2.479 182 A HA 0.842 5.162 4.320 -0.001 0.000 0.296 182 A C -1.800 175.624 177.584 -0.266 0.000 1.121 182 A CA -0.909 51.079 52.037 -0.082 0.000 0.743 182 A CB 1.373 20.349 19.000 -0.041 0.000 1.323 182 A HN 0.753 nan 8.150 nan 0.000 0.415 183 Y N -0.322 120.025 120.300 0.079 0.000 2.396 183 Y HA 0.580 5.130 4.550 -0.000 0.000 0.332 183 Y C 0.069 176.003 175.900 0.056 0.000 1.034 183 Y CA -0.496 57.670 58.100 0.110 0.000 1.057 183 Y CB 1.945 40.527 38.460 0.204 0.000 1.220 183 Y HN 0.801 nan 8.280 nan 0.000 0.440 184 R N 3.265 123.884 120.500 0.198 0.000 2.265 184 R HA 0.568 4.908 4.340 -0.001 0.000 0.319 184 R C -1.926 174.512 176.300 0.230 0.000 1.006 184 R CA -0.435 55.725 56.100 0.100 0.000 0.880 184 R CB 0.549 30.872 30.300 0.038 0.000 1.077 184 R HN 0.653 nan 8.270 nan 0.000 0.454 185 F N 4.762 124.722 119.950 0.017 0.000 2.810 185 F HA 0.330 4.857 4.527 -0.001 0.000 0.373 185 F C -1.254 174.652 175.800 0.177 0.000 1.174 185 F CA -0.988 57.084 58.000 0.120 0.000 1.141 185 F CB 0.941 40.052 39.000 0.184 0.000 1.420 185 F HN 0.525 nan 8.300 nan 0.000 0.518 186 D N 5.888 126.176 120.400 -0.187 0.000 2.256 186 D HA 0.381 5.021 4.640 -0.001 0.000 0.250 186 D C -0.048 176.051 176.300 -0.334 0.000 1.093 186 D CA 0.324 54.265 54.000 -0.098 0.000 0.882 186 D CB 1.994 42.830 40.800 0.060 0.000 1.185 186 D HN 0.410 nan 8.370 nan 0.000 0.437 187 I N 2.421 122.945 120.570 -0.077 0.000 2.377 187 I HA 0.303 4.473 4.170 -0.001 0.000 0.293 187 I C 0.372 176.570 176.117 0.135 0.000 0.987 187 I CA -0.671 60.594 61.300 -0.059 0.000 1.185 187 I CB 1.176 39.232 38.000 0.094 0.000 1.341 187 I HN -0.032 nan 8.210 nan 0.000 0.455 188 R N 6.642 127.187 120.500 0.074 0.000 2.358 188 R HA 0.423 4.763 4.340 -0.001 0.000 0.309 188 R C 0.556 176.959 176.300 0.173 0.000 1.026 188 R CA -0.504 55.668 56.100 0.121 0.000 0.909 188 R CB 1.325 31.623 30.300 -0.003 0.000 1.153 188 R HN 0.684 nan 8.270 nan 0.000 0.515 189 I N 0.714 121.429 120.570 0.241 0.000 2.361 189 I HA -0.239 3.930 4.170 -0.001 0.000 0.251 189 I C 1.002 177.249 176.117 0.216 0.000 1.133 189 I CA 1.551 63.021 61.300 0.282 0.000 1.413 189 I CB 0.080 38.150 38.000 0.116 0.000 1.073 189 I HN 0.518 nan 8.210 nan 0.000 0.424 190 Q N -0.559 119.316 119.800 0.126 0.000 2.426 190 Q HA 0.464 4.804 4.340 -0.001 0.000 0.278 190 Q C -0.393 175.626 176.000 0.033 0.000 1.007 190 Q CA 0.073 55.920 55.803 0.074 0.000 0.850 190 Q CB 2.103 30.872 28.738 0.053 0.000 1.427 190 Q HN 0.265 nan 8.270 nan 0.000 0.391 191 G N 2.166 110.974 108.800 0.012 0.000 2.545 191 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.216 191 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.216 191 G C -0.704 174.178 174.900 -0.029 0.000 1.314 191 G CA -0.074 45.018 45.100 -0.012 0.000 0.906 191 G HN 0.830 nan 8.290 nan 0.000 0.563 192 E N 1.147 121.320 120.200 -0.044 0.000 2.480 192 E HA 0.385 4.735 4.350 -0.001 0.000 0.258 192 E C 1.346 177.902 176.600 -0.074 0.000 0.984 192 E CA 1.147 57.513 56.400 -0.057 0.000 0.930 192 E CB -0.414 29.248 29.700 -0.064 0.000 0.936 192 E HN 2.473 nan 8.360 nan 0.000 0.466 193 G N 3.782 112.539 108.800 -0.072 0.000 2.176 193 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.252 193 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.252 193 G C 0.057 174.900 174.900 -0.094 0.000 1.024 193 G CA 0.418 45.466 45.100 -0.086 0.000 0.755 193 G HN 0.718 nan 8.290 nan 0.000 0.507 194 E N 1.105 121.259 120.200 -0.076 0.000 2.493 194 E HA 0.245 4.594 4.350 -0.001 0.000 0.255 194 E C 0.645 177.139 176.600 -0.177 0.000 0.999 194 E CA 0.327 56.684 56.400 -0.071 0.000 0.934 194 E CB 0.193 29.881 29.700 -0.021 0.000 0.940 194 E HN 0.267 nan 8.360 nan 0.000 0.473 195 T N 3.388 117.772 114.554 -0.283 0.000 2.916 195 T HA 0.047 4.396 4.350 -0.001 0.000 0.303 195 T C 0.108 174.280 174.700 -0.880 0.000 1.025 195 T CA -0.612 61.165 62.100 -0.537 0.000 1.142 195 T CB 0.947 69.435 68.868 -0.634 0.000 0.947 195 T HN 0.271 nan 8.240 nan 0.000 0.544 196 V N 4.281 123.806 119.914 -0.648 0.000 2.585 196 V HA 0.210 4.330 4.120 -0.001 0.000 0.296 196 V C -0.282 175.216 176.094 -0.992 0.000 1.035 196 V CA 0.357 62.273 62.300 -0.639 0.000 1.084 196 V CB -0.445 31.106 31.823 -0.453 0.000 0.953 196 V HN 0.635 nan 8.190 nan 0.000 0.483 197 F N 4.624 124.331 119.950 -0.405 0.000 2.532 197 F HA 0.704 5.231 4.527 -0.000 0.000 0.321 197 F C -0.213 175.343 175.800 -0.405 0.000 1.089 197 F CA -0.851 56.940 58.000 -0.348 0.000 0.926 197 F CB 1.447 40.357 39.000 -0.149 0.000 1.168 197 F HN 0.253 nan 8.300 nan 0.000 0.459 198 F N 0.358 120.500 119.950 0.320 0.000 2.497 198 F HA 0.515 5.042 4.527 -0.001 0.000 0.331 198 F C -0.259 175.601 175.800 0.100 0.000 1.060 198 F CA -0.938 57.201 58.000 0.232 0.000 0.989 198 F CB 1.175 40.376 39.000 0.335 0.000 1.245 198 F HN 0.275 nan 8.300 nan 0.000 0.486 199 D N 0.727 121.300 120.400 0.287 0.000 2.649 199 D HA 0.594 5.234 4.640 -0.001 0.000 0.249 199 D C -1.212 175.137 176.300 0.081 0.000 1.112 199 D CA -0.217 53.796 54.000 0.021 0.000 0.850 199 D CB 1.286 42.108 40.800 0.035 0.000 1.399 199 D HN 0.295 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.969 119.950 0.031 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 200 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574