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 2j8o_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMAPHFKEEL RNLNVRYQSN ATLVCKVTGH PKPIVKWYRQ GKEIIADGLK DATA SEQUENCE YRIQEFKGGY HQLIIASVTD DDATVYQVRA TNQGGSVSGT ASLEVEVPAK DATA SEQUENCE IHLPKTLEGM GAVHALRGEV VSIKIPFSGK PDPVITWQKG QDLIDNNGHY DATA SEQUENCE QVIVTRSFTS LVFPNGVERK DAGFYVVCAK NRFGIDQKTV ELDVAD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.626 177.584 0.070 0.000 1.274 0 A CA 0.000 52.113 52.037 0.126 0.000 0.836 0 A CB 0.000 19.039 19.000 0.065 0.000 0.831 1 M N 1.818 121.461 119.600 0.072 0.000 2.365 1 M HA 0.548 5.027 4.480 -0.001 0.000 0.287 1 M C 0.163 176.466 176.300 0.005 0.000 1.154 1 M CA -0.474 54.845 55.300 0.032 0.000 0.941 1 M CB 2.229 34.855 32.600 0.043 0.000 1.704 1 M HN 1.244 nan 8.290 nan 0.000 0.479 2 A N 3.504 126.311 122.820 -0.021 0.000 2.466 2 A HA 0.554 4.874 4.320 -0.001 0.000 0.238 2 A C -2.487 175.064 177.584 -0.055 0.000 1.074 2 A CA -0.735 51.275 52.037 -0.045 0.000 0.774 2 A CB -0.751 18.218 19.000 -0.051 0.000 1.015 2 A HN 0.400 nan 8.150 nan 0.000 0.498 3 P HA 0.152 nan 4.420 nan 0.000 0.268 3 P C -0.538 176.671 177.300 -0.151 0.000 1.205 3 P CA 0.483 63.488 63.100 -0.158 0.000 0.771 3 P CB 0.352 31.903 31.700 -0.249 0.000 0.858 4 H N 2.205 121.099 119.070 -0.295 0.000 2.806 4 H HA 0.348 4.904 4.556 -0.001 0.000 0.367 4 H C -0.932 174.195 175.328 -0.335 0.000 1.136 4 H CA -1.021 54.861 56.048 -0.277 0.000 1.178 4 H CB 0.793 30.483 29.762 -0.120 0.000 1.718 4 H HN 0.205 nan 8.280 nan 0.000 0.540 5 F N 5.156 124.880 119.950 -0.377 0.000 2.566 5 F HA 0.054 4.580 4.527 -0.001 0.000 0.349 5 F C 1.666 176.911 175.800 -0.924 0.000 1.245 5 F CA -0.499 57.218 58.000 -0.473 0.000 1.169 5 F CB 0.606 39.472 39.000 -0.223 0.000 1.470 5 F HN 0.558 nan 8.300 nan 0.000 0.634 6 K N 1.923 121.894 120.400 -0.716 0.000 2.063 6 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 6 K C -0.116 176.389 176.600 -0.159 0.000 1.048 6 K CA 1.636 57.665 56.287 -0.431 0.000 0.928 6 K CB 0.115 32.499 32.500 -0.193 0.000 0.713 6 K HN 0.546 nan 8.250 nan 0.000 0.442 7 E N 0.139 120.286 120.200 -0.087 0.000 2.224 7 E HA 0.183 4.532 4.350 -0.001 0.000 0.265 7 E C -1.444 175.151 176.600 -0.008 0.000 0.878 7 E CA -0.693 55.698 56.400 -0.014 0.000 0.759 7 E CB 1.865 31.579 29.700 0.023 0.000 1.164 7 E HN 0.072 nan 8.360 nan 0.000 0.414 8 E N 2.528 122.699 120.200 -0.047 0.000 2.231 8 E HA 0.268 4.618 4.350 -0.001 0.000 0.277 8 E C -0.686 175.824 176.600 -0.150 0.000 0.999 8 E CA -0.565 55.732 56.400 -0.173 0.000 0.827 8 E CB 0.847 30.485 29.700 -0.103 0.000 1.101 8 E HN 0.395 nan 8.360 nan 0.000 0.393 9 L N 3.968 125.047 121.223 -0.240 0.000 2.559 9 L HA 0.035 4.375 4.340 -0.001 0.000 0.282 9 L C 0.726 177.570 176.870 -0.043 0.000 1.232 9 L CA 0.743 55.527 54.840 -0.094 0.000 0.885 9 L CB 0.215 42.221 42.059 -0.089 0.000 1.131 9 L HN 0.498 nan 8.230 nan 0.000 0.498 10 R N 2.350 122.852 120.500 0.004 0.000 2.540 10 R HA 0.278 4.617 4.340 -0.001 0.000 0.287 10 R C -0.273 176.042 176.300 0.024 0.000 0.980 10 R CA -1.082 55.025 56.100 0.011 0.000 0.966 10 R CB 0.922 31.231 30.300 0.016 0.000 1.106 10 R HN 0.555 nan 8.270 nan 0.000 0.480 11 N N 1.617 120.333 118.700 0.026 0.000 2.374 11 N HA 0.036 4.776 4.740 -0.001 0.000 0.241 11 N C -0.523 175.002 175.510 0.024 0.000 1.262 11 N CA 0.575 53.647 53.050 0.036 0.000 0.880 11 N CB 0.490 38.999 38.487 0.037 0.000 1.105 11 N HN 0.321 nan 8.380 nan 0.000 0.438 12 L N 1.642 122.879 121.223 0.024 0.000 2.386 12 L HA 0.412 4.752 4.340 -0.001 0.000 0.271 12 L C -0.259 176.607 176.870 -0.006 0.000 0.993 12 L CA -0.671 54.169 54.840 0.000 0.000 0.819 12 L CB 1.659 43.708 42.059 -0.017 0.000 1.294 12 L HN 0.357 nan 8.230 nan 0.000 0.414 13 N N 3.160 121.843 118.700 -0.030 0.000 2.483 13 N HA 0.523 5.263 4.740 -0.001 0.000 0.267 13 N C -0.855 174.597 175.510 -0.096 0.000 0.998 13 N CA -0.217 52.797 53.050 -0.060 0.000 0.918 13 N CB 2.918 41.369 38.487 -0.060 0.000 1.215 13 N HN 0.325 nan 8.380 nan 0.000 0.500 14 V N -0.023 119.822 119.914 -0.114 0.000 3.164 14 V HA 0.651 4.770 4.120 -0.001 0.000 0.313 14 V C -0.078 175.900 176.094 -0.193 0.000 1.188 14 V CA -1.088 61.135 62.300 -0.128 0.000 1.058 14 V CB 2.153 33.922 31.823 -0.090 0.000 1.110 14 V HN 0.446 nan 8.190 nan 0.000 0.453 15 R N -0.757 119.639 120.500 -0.172 0.000 2.758 15 R HA 0.532 4.872 4.340 -0.001 0.000 0.265 15 R C -1.044 175.167 176.300 -0.149 0.000 1.016 15 R CA -0.766 55.204 56.100 -0.216 0.000 1.040 15 R CB 1.491 31.712 30.300 -0.132 0.000 1.152 15 R HN 0.794 nan 8.270 nan 0.000 0.503 16 Y N 1.766 122.063 120.300 -0.005 0.000 2.903 16 Y HA -0.272 4.278 4.550 -0.001 0.000 0.338 16 Y C 1.178 177.073 175.900 -0.009 0.000 1.265 16 Y CA 0.821 58.922 58.100 0.001 0.000 1.532 16 Y CB 0.270 38.738 38.460 0.014 0.000 1.293 16 Y HN 0.688 nan 8.280 nan 0.000 0.609 17 Q N -0.406 119.504 119.800 0.183 0.000 2.362 17 Q HA -0.280 4.060 4.340 -0.001 0.000 0.220 17 Q C 0.073 176.094 176.000 0.034 0.000 0.713 17 Q CA 0.852 56.702 55.803 0.079 0.000 1.345 17 Q CB -1.241 27.535 28.738 0.063 0.000 1.570 17 Q HN 0.577 nan 8.270 nan 0.000 0.701 18 S N -0.374 115.340 115.700 0.024 0.000 2.730 18 S HA 0.494 4.963 4.470 -0.001 0.000 0.284 18 S C -0.206 174.383 174.600 -0.018 0.000 1.153 18 S CA -0.686 57.511 58.200 -0.006 0.000 0.995 18 S CB 0.879 64.067 63.200 -0.020 0.000 1.058 18 S HN 0.249 nan 8.310 nan 0.000 0.552 19 N N 1.492 120.174 118.700 -0.029 0.000 2.434 19 N HA 0.517 5.256 4.740 -0.001 0.000 0.272 19 N C -0.861 174.619 175.510 -0.050 0.000 1.040 19 N CA -0.196 52.829 53.050 -0.041 0.000 0.956 19 N CB 1.340 39.803 38.487 -0.040 0.000 1.108 19 N HN 0.629 nan 8.380 nan 0.000 0.481 20 A N 1.790 124.573 122.820 -0.063 0.000 2.276 20 A HA 0.573 4.892 4.320 -0.001 0.000 0.316 20 A C -0.231 177.291 177.584 -0.103 0.000 1.229 20 A CA -0.471 51.518 52.037 -0.080 0.000 0.851 20 A CB 0.259 19.203 19.000 -0.093 0.000 1.165 20 A HN 0.496 nan 8.150 nan 0.000 0.513 21 T N 3.686 118.189 114.554 -0.085 0.000 2.788 21 T HA 0.485 4.834 4.350 -0.001 0.000 0.296 21 T C -0.579 174.081 174.700 -0.067 0.000 1.009 21 T CA -0.153 61.898 62.100 -0.082 0.000 0.949 21 T CB 0.384 69.228 68.868 -0.040 0.000 0.946 21 T HN 0.355 nan 8.240 nan 0.000 0.453 22 L N 3.904 125.064 121.223 -0.105 0.000 2.275 22 L HA 0.660 5.000 4.340 -0.001 0.000 0.288 22 L C -0.063 176.896 176.870 0.149 0.000 1.046 22 L CA -0.424 54.419 54.840 0.006 0.000 0.805 22 L CB 1.500 43.560 42.059 0.002 0.000 1.193 22 L HN 0.424 nan 8.230 nan 0.000 0.426 23 V N 3.927 123.961 119.914 0.201 0.000 2.769 23 V HA 0.849 4.969 4.120 -0.001 0.000 0.312 23 V C -0.758 175.491 176.094 0.258 0.000 1.061 23 V CA -0.406 62.060 62.300 0.277 0.000 0.931 23 V CB 1.820 33.762 31.823 0.198 0.000 1.010 23 V HN 1.037 nan 8.190 nan 0.000 0.433 24 C N 4.187 123.667 119.300 0.300 0.000 3.241 24 C HA 0.791 5.251 4.460 -0.001 0.000 0.312 24 C C -1.061 174.042 174.990 0.188 0.000 1.350 24 C CA -1.145 57.971 59.018 0.164 0.000 1.415 24 C CB 1.483 29.246 27.740 0.038 0.000 1.770 24 C HN 1.095 nan 8.230 nan 0.000 0.466 25 K N 1.372 121.815 120.400 0.072 0.000 2.324 25 K HA 0.787 5.107 4.320 -0.001 0.000 0.253 25 K C -1.860 174.694 176.600 -0.075 0.000 0.932 25 K CA -0.450 55.759 56.287 -0.131 0.000 0.799 25 K CB 2.141 34.389 32.500 -0.420 0.000 1.154 25 K HN 0.740 nan 8.250 nan 0.000 0.425 26 V N 3.580 123.430 119.914 -0.107 0.000 2.482 26 V HA 0.264 4.384 4.120 -0.001 0.000 0.295 26 V C -0.197 175.824 176.094 -0.123 0.000 1.026 26 V CA -0.696 61.516 62.300 -0.148 0.000 0.856 26 V CB 1.683 33.384 31.823 -0.204 0.000 1.001 26 V HN 1.000 nan 8.190 nan 0.000 0.424 27 T N 1.414 115.892 114.554 -0.127 0.000 2.943 27 T HA 0.954 5.303 4.350 -0.001 0.000 0.284 27 T C 0.056 174.734 174.700 -0.037 0.000 1.015 27 T CA -0.214 61.858 62.100 -0.046 0.000 1.042 27 T CB 2.023 70.891 68.868 0.000 0.000 1.055 27 T HN 1.485 nan 8.240 nan 0.000 0.500 28 G N 0.085 108.893 108.800 0.013 0.000 2.358 28 G HA2 0.422 4.382 3.960 -0.001 0.000 0.301 28 G HA3 0.422 4.382 3.960 -0.001 0.000 0.301 28 G C -2.176 172.792 174.900 0.113 0.000 1.539 28 G CA -0.981 44.134 45.100 0.025 0.000 0.893 28 G HN 1.096 nan 8.290 nan 0.000 0.636 29 H N 1.401 120.455 119.070 -0.027 0.000 2.782 29 H HA 0.712 5.268 4.556 -0.001 0.000 0.347 29 H C -2.269 173.047 175.328 -0.020 0.000 1.038 29 H CA -1.088 54.949 56.048 -0.018 0.000 1.255 29 H CB 3.107 32.863 29.762 -0.010 0.000 1.623 29 H HN 0.490 nan 8.280 nan 0.000 0.525 30 P HA 0.186 nan 4.420 nan 0.000 0.289 30 P C -0.885 176.311 177.300 -0.173 0.000 1.299 30 P CA -0.540 62.243 63.100 -0.527 0.000 0.766 30 P CB 0.907 32.321 31.700 -0.476 0.000 1.226 31 K N 0.710 121.054 120.400 -0.093 0.000 2.790 31 K HA 0.326 4.645 4.320 -0.001 0.000 0.253 31 K C -2.891 173.699 176.600 -0.017 0.000 1.082 31 K CA -1.854 54.426 56.287 -0.011 0.000 1.067 31 K CB 0.543 33.049 32.500 0.009 0.000 1.284 31 K HN 0.166 nan 8.250 nan 0.000 0.529 32 P HA 0.049 nan 4.420 nan 0.000 0.265 32 P C 0.025 177.294 177.300 -0.051 0.000 1.187 32 P CA -0.254 62.800 63.100 -0.077 0.000 0.766 32 P CB 0.322 31.935 31.700 -0.145 0.000 0.820 33 I N 3.142 123.683 120.570 -0.049 0.000 2.441 33 I HA 0.142 4.311 4.170 -0.001 0.000 0.287 33 I C 0.313 176.391 176.117 -0.065 0.000 1.049 33 I CA -0.409 60.879 61.300 -0.020 0.000 1.381 33 I CB 0.290 38.286 38.000 -0.005 0.000 1.409 33 I HN 0.035 nan 8.210 nan 0.000 0.523 34 V N 7.445 127.327 119.914 -0.053 0.000 2.495 34 V HA 0.485 4.604 4.120 -0.001 0.000 0.298 34 V C 0.110 176.160 176.094 -0.072 0.000 1.031 34 V CA -0.815 61.388 62.300 -0.162 0.000 0.871 34 V CB 2.031 33.597 31.823 -0.429 0.000 0.988 34 V HN 0.692 nan 8.190 nan 0.000 0.432 35 K N 2.906 123.217 120.400 -0.147 0.000 2.443 35 K HA 0.617 4.937 4.320 -0.001 0.000 0.251 35 K C -1.749 174.667 176.600 -0.305 0.000 0.972 35 K CA -0.621 55.585 56.287 -0.135 0.000 0.833 35 K CB 2.622 35.047 32.500 -0.126 0.000 1.317 35 K HN 0.537 nan 8.250 nan 0.000 0.441 36 W N 0.725 121.837 121.300 -0.313 0.000 2.706 36 W HA 0.508 5.168 4.660 -0.001 0.000 0.346 36 W C -0.744 175.493 176.519 -0.470 0.000 1.071 36 W CA -0.215 57.012 57.345 -0.197 0.000 1.206 36 W CB 0.992 30.391 29.460 -0.103 0.000 1.413 36 W HN 0.408 nan 8.180 nan 0.000 0.542 37 Y N 0.336 120.793 120.300 0.263 0.000 2.597 37 Y HA 0.554 5.104 4.550 -0.001 0.000 0.340 37 Y C -0.428 175.528 175.900 0.094 0.000 1.097 37 Y CA -1.764 56.406 58.100 0.117 0.000 1.037 37 Y CB 2.351 40.843 38.460 0.053 0.000 1.305 37 Y HN 0.294 nan 8.280 nan 0.000 0.463 38 R N 1.632 122.215 120.500 0.139 0.000 2.518 38 R HA 0.302 4.641 4.340 -0.001 0.000 0.296 38 R C -1.276 174.990 176.300 -0.056 0.000 1.080 38 R CA -0.549 55.487 56.100 -0.108 0.000 0.922 38 R CB 0.844 31.049 30.300 -0.159 0.000 1.184 38 R HN 0.913 nan 8.270 nan 0.000 0.445 39 Q N 2.536 122.282 119.800 -0.090 0.000 2.416 39 Q HA -0.236 4.103 4.340 -0.001 0.000 0.319 39 Q C 0.717 176.717 176.000 0.000 0.000 1.318 39 Q CA 1.186 56.963 55.803 -0.044 0.000 0.915 39 Q CB -1.454 27.255 28.738 -0.049 0.000 1.184 39 Q HN 1.185 nan 8.270 nan 0.000 0.444 40 G N -0.707 108.110 108.800 0.029 0.000 2.168 40 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.257 40 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.257 40 G C -0.067 174.904 174.900 0.118 0.000 0.997 40 G CA 0.695 45.801 45.100 0.011 0.000 0.708 40 G HN 0.353 nan 8.290 nan 0.000 0.520 41 K N 0.388 120.892 120.400 0.174 0.000 2.182 41 K HA 0.402 4.721 4.320 -0.001 0.000 0.262 41 K C 0.195 176.940 176.600 0.242 0.000 0.957 41 K CA -0.690 55.709 56.287 0.186 0.000 0.842 41 K CB 1.777 34.330 32.500 0.087 0.000 1.099 41 K HN 0.321 nan 8.250 nan 0.000 0.438 42 E N 2.503 122.811 120.200 0.181 0.000 2.384 42 E HA -0.008 4.341 4.350 -0.001 0.000 0.266 42 E C -0.618 175.881 176.600 -0.168 0.000 1.012 42 E CA -0.481 55.792 56.400 -0.211 0.000 0.901 42 E CB 0.520 30.061 29.700 -0.265 0.000 0.967 42 E HN 0.245 nan 8.360 nan 0.000 0.435 43 I N 5.684 126.110 120.570 -0.239 0.000 2.379 43 I HA 0.046 4.216 4.170 -0.001 0.000 0.290 43 I C -0.071 175.937 176.117 -0.182 0.000 1.063 43 I CA 0.019 61.148 61.300 -0.284 0.000 1.351 43 I CB 0.572 38.323 38.000 -0.415 0.000 1.410 43 I HN 0.401 nan 8.210 nan 0.000 0.505 44 I N 6.699 127.206 120.570 -0.104 0.000 2.307 44 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 44 I C 0.706 176.838 176.117 0.026 0.000 1.021 44 I CA -0.621 60.663 61.300 -0.027 0.000 1.224 44 I CB 0.749 38.752 38.000 0.004 0.000 1.376 44 I HN 0.576 nan 8.210 nan 0.000 0.470 45 A N 5.581 128.413 122.820 0.019 0.000 2.567 45 A HA 0.110 4.430 4.320 -0.001 0.000 0.240 45 A C 0.740 178.364 177.584 0.068 0.000 1.053 45 A CA 0.107 52.180 52.037 0.060 0.000 0.755 45 A CB -0.115 18.893 19.000 0.014 0.000 0.978 45 A HN 0.782 nan 8.150 nan 0.000 0.507 46 D N 0.705 121.158 120.400 0.089 0.000 2.469 46 D HA 0.309 4.949 4.640 -0.001 0.000 0.213 46 D C 1.096 177.408 176.300 0.019 0.000 1.135 46 D CA 0.862 54.892 54.000 0.050 0.000 0.834 46 D CB -0.132 40.702 40.800 0.057 0.000 1.009 46 D HN 1.284 nan 8.370 nan 0.000 0.507 47 G N 0.391 109.199 108.800 0.014 0.000 2.417 47 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.233 47 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.233 47 G C 0.778 175.663 174.900 -0.025 0.000 1.103 47 G CA 0.567 45.662 45.100 -0.009 0.000 0.647 47 G HN 0.281 nan 8.290 nan 0.000 0.512 48 L N 0.617 121.820 121.223 -0.033 0.000 2.004 48 L HA 0.384 4.723 4.340 -0.001 0.000 0.205 48 L C 2.580 179.386 176.870 -0.107 0.000 1.089 48 L CA 2.752 57.557 54.840 -0.059 0.000 0.756 48 L CB -0.771 41.255 42.059 -0.054 0.000 0.900 48 L HN 0.319 nan 8.230 nan 0.000 0.440 49 K N -1.531 118.764 120.400 -0.175 0.000 2.166 49 K HA 0.016 4.335 4.320 -0.001 0.000 0.201 49 K C -0.414 175.916 176.600 -0.450 0.000 1.052 49 K CA 0.902 56.965 56.287 -0.373 0.000 0.969 49 K CB 0.019 32.179 32.500 -0.567 0.000 0.761 49 K HN 0.209 nan 8.250 nan 0.000 0.459 50 Y N 0.547 120.818 120.300 -0.047 0.000 2.376 50 Y HA 0.494 5.044 4.550 -0.001 0.000 0.340 50 Y C -0.436 175.405 175.900 -0.100 0.000 0.965 50 Y CA -1.216 56.833 58.100 -0.086 0.000 1.078 50 Y CB 2.011 40.427 38.460 -0.074 0.000 1.193 50 Y HN -0.299 nan 8.280 nan 0.000 0.452 51 R N 3.369 123.879 120.500 0.018 0.000 2.686 51 R HA 0.688 5.028 4.340 -0.001 0.000 0.286 51 R C -1.595 174.636 176.300 -0.116 0.000 0.969 51 R CA -0.962 55.113 56.100 -0.041 0.000 0.898 51 R CB 2.554 32.827 30.300 -0.045 0.000 1.183 51 R HN 0.622 nan 8.270 nan 0.000 0.456 52 I N 2.251 122.759 120.570 -0.102 0.000 2.389 52 I HA 0.243 4.413 4.170 -0.001 0.000 0.288 52 I C -0.371 175.693 176.117 -0.089 0.000 0.999 52 I CA -0.413 60.815 61.300 -0.119 0.000 1.129 52 I CB 1.864 39.832 38.000 -0.054 0.000 1.288 52 I HN 0.333 nan 8.210 nan 0.000 0.444 53 Q N 5.511 125.260 119.800 -0.086 0.000 2.337 53 Q HA 0.512 4.852 4.340 -0.001 0.000 0.266 53 Q C -1.010 174.840 176.000 -0.250 0.000 1.023 53 Q CA -0.741 54.946 55.803 -0.194 0.000 0.829 53 Q CB 3.116 31.774 28.738 -0.133 0.000 1.306 53 Q HN 0.504 nan 8.270 nan 0.000 0.449 54 E N 2.115 122.020 120.200 -0.492 0.000 2.222 54 E HA 0.549 4.898 4.350 -0.001 0.000 0.267 54 E C -1.550 174.656 176.600 -0.656 0.000 0.884 54 E CA -0.479 55.631 56.400 -0.483 0.000 0.764 54 E CB 1.099 30.551 29.700 -0.413 0.000 1.169 54 E HN 0.343 nan 8.360 nan 0.000 0.413 55 F N 1.591 121.541 119.950 -0.000 0.000 2.577 55 F HA 0.409 4.936 4.527 -0.001 0.000 0.318 55 F C 0.325 176.203 175.800 0.130 0.000 1.065 55 F CA -1.096 56.941 58.000 0.061 0.000 0.929 55 F CB 1.338 40.369 39.000 0.051 0.000 1.237 55 F HN 0.231 nan 8.300 nan 0.000 0.468 56 K N 0.559 121.133 120.400 0.291 0.000 2.524 56 K HA 0.317 4.636 4.320 -0.001 0.000 0.279 56 K C 0.876 177.651 176.600 0.291 0.000 0.993 56 K CA 1.441 57.858 56.287 0.217 0.000 1.030 56 K CB 0.032 32.624 32.500 0.153 0.000 0.891 56 K HN 0.959 nan 8.250 nan 0.000 0.488 57 G N 1.828 110.753 108.800 0.209 0.000 2.159 57 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.227 57 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.227 57 G C 0.613 175.545 174.900 0.053 0.000 0.986 57 G CA 0.095 45.299 45.100 0.173 0.000 0.651 57 G HN 1.293 nan 8.290 nan 0.000 0.523 58 G N -1.809 107.061 108.800 0.117 0.000 2.134 58 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.209 58 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.209 58 G C 0.179 175.148 174.900 0.116 0.000 0.993 58 G CA 0.360 45.513 45.100 0.088 0.000 0.669 58 G HN 1.270 nan 8.290 nan 0.000 0.519 59 Y N 0.511 120.978 120.300 0.279 0.000 2.319 59 Y HA 0.630 5.180 4.550 -0.001 0.000 0.328 59 Y C 0.821 176.914 175.900 0.321 0.000 1.133 59 Y CA -0.081 58.216 58.100 0.327 0.000 1.265 59 Y CB 0.929 39.555 38.460 0.277 0.000 1.218 59 Y HN 0.299 nan 8.280 nan 0.000 0.508 60 H N 1.368 120.700 119.070 0.436 0.000 2.840 60 H HA 0.350 4.906 4.556 -0.001 0.000 0.340 60 H C -1.120 174.529 175.328 0.534 0.000 1.004 60 H CA -1.037 55.279 56.048 0.448 0.000 1.288 60 H CB 1.380 31.389 29.762 0.411 0.000 1.607 60 H HN 0.580 nan 8.280 nan 0.000 0.522 61 Q N 2.228 122.307 119.800 0.465 0.000 2.394 61 Q HA 0.563 4.902 4.340 -0.001 0.000 0.273 61 Q C -1.379 174.506 176.000 -0.191 0.000 1.089 61 Q CA -1.446 54.493 55.803 0.228 0.000 0.812 61 Q CB 2.956 31.794 28.738 0.168 0.000 1.353 61 Q HN 0.372 nan 8.270 nan 0.000 0.438 62 L N 2.622 123.427 121.223 -0.697 0.000 2.305 62 L HA 0.550 4.889 4.340 -0.001 0.000 0.284 62 L C -1.481 175.127 176.870 -0.436 0.000 1.013 62 L CA -0.567 53.715 54.840 -0.930 0.000 0.819 62 L CB 1.248 42.267 42.059 -1.734 0.000 1.227 62 L HN 0.729 nan 8.230 nan 0.000 0.417 63 I N 6.501 126.917 120.570 -0.257 0.000 2.321 63 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 63 I C -0.507 175.552 176.117 -0.096 0.000 0.998 63 I CA -0.422 60.792 61.300 -0.144 0.000 1.227 63 I CB 1.411 39.360 38.000 -0.085 0.000 1.368 63 I HN 0.539 nan 8.210 nan 0.000 0.466 64 I N 6.239 126.755 120.570 -0.090 0.000 2.330 64 I HA 0.384 4.553 4.170 -0.001 0.000 0.286 64 I C 0.544 176.610 176.117 -0.086 0.000 1.025 64 I CA -0.209 61.062 61.300 -0.049 0.000 1.197 64 I CB 1.338 39.325 38.000 -0.021 0.000 1.358 64 I HN 0.594 nan 8.210 nan 0.000 0.467 65 A N 4.136 126.885 122.820 -0.117 0.000 2.340 65 A HA 0.482 4.802 4.320 -0.001 0.000 0.268 65 A C 0.785 178.320 177.584 -0.082 0.000 1.100 65 A CA -0.141 51.842 52.037 -0.090 0.000 0.803 65 A CB 0.644 19.593 19.000 -0.085 0.000 1.043 65 A HN 0.845 nan 8.150 nan 0.000 0.488 66 S N 0.681 116.353 115.700 -0.046 0.000 3.572 66 S HA -0.128 4.342 4.470 -0.001 0.000 0.394 66 S C 0.031 174.632 174.600 0.001 0.000 0.923 66 S CA 0.267 58.454 58.200 -0.022 0.000 1.291 66 S CB -1.833 61.346 63.200 -0.035 0.000 0.914 66 S HN 1.496 nan 8.310 nan 0.000 0.545 67 V N 3.672 123.603 119.914 0.027 0.000 2.506 67 V HA 0.164 4.284 4.120 -0.001 0.000 0.296 67 V C 1.252 177.442 176.094 0.161 0.000 1.004 67 V CA 1.306 63.649 62.300 0.073 0.000 1.150 67 V CB 0.590 32.447 31.823 0.057 0.000 0.911 67 V HN 0.758 nan 8.190 nan 0.000 0.476 68 T N 2.723 117.361 114.554 0.139 0.000 2.923 68 T HA 0.263 4.612 4.350 -0.001 0.000 0.281 68 T C 0.967 175.813 174.700 0.244 0.000 0.995 68 T CA -0.130 62.074 62.100 0.173 0.000 0.985 68 T CB 1.232 70.134 68.868 0.057 0.000 1.114 68 T HN 0.903 nan 8.240 nan 0.000 0.548 69 D N 0.085 120.654 120.400 0.282 0.000 2.363 69 D HA -0.013 4.626 4.640 -0.001 0.000 0.220 69 D C 1.253 177.652 176.300 0.165 0.000 0.994 69 D CA 0.503 54.669 54.000 0.277 0.000 0.890 69 D CB -0.264 40.739 40.800 0.337 0.000 0.906 69 D HN 0.649 nan 8.370 nan 0.000 0.530 70 D N 0.559 121.035 120.400 0.126 0.000 2.219 70 D HA -0.178 4.461 4.640 -0.001 0.000 0.205 70 D C 1.052 177.432 176.300 0.135 0.000 0.970 70 D CA 1.071 55.133 54.000 0.103 0.000 0.851 70 D CB -0.046 40.800 40.800 0.077 0.000 0.943 70 D HN 0.094 nan 8.370 nan 0.000 0.488 71 D N 0.139 120.643 120.400 0.173 0.000 2.347 71 D HA 0.004 4.643 4.640 -0.001 0.000 0.215 71 D C 0.419 176.901 176.300 0.304 0.000 0.976 71 D CA 0.344 54.505 54.000 0.267 0.000 0.884 71 D CB -0.004 40.940 40.800 0.240 0.000 0.915 71 D HN 0.254 nan 8.370 nan 0.000 0.526 72 A N 1.167 124.110 122.820 0.205 0.000 2.666 72 A HA 0.374 4.694 4.320 -0.001 0.000 0.301 72 A C 0.333 178.003 177.584 0.143 0.000 1.470 72 A CA 0.266 52.411 52.037 0.179 0.000 1.159 72 A CB 0.079 19.159 19.000 0.132 0.000 1.116 72 A HN 0.029 nan 8.150 nan 0.000 0.548 73 T N 0.474 115.132 114.554 0.174 0.000 2.693 73 T HA 0.356 4.706 4.350 -0.001 0.000 0.304 73 T C -1.056 173.661 174.700 0.028 0.000 1.471 73 T CA 0.054 62.169 62.100 0.024 0.000 0.993 73 T CB 1.067 69.865 68.868 -0.116 0.000 1.554 73 T HN 1.105 nan 8.240 nan 0.000 0.496 74 V N 2.778 122.654 119.914 -0.062 0.000 2.498 74 V HA 0.623 4.743 4.120 -0.001 0.000 0.279 74 V C -1.463 174.561 176.094 -0.116 0.000 1.048 74 V CA 0.008 62.313 62.300 0.007 0.000 0.967 74 V CB -0.054 31.775 31.823 0.010 0.000 0.988 74 V HN 0.738 nan 8.190 nan 0.000 0.473 75 Y N 4.719 125.075 120.300 0.095 0.000 2.420 75 Y HA 0.578 5.128 4.550 -0.001 0.000 0.334 75 Y C 0.259 176.233 175.900 0.124 0.000 1.094 75 Y CA -0.409 57.774 58.100 0.138 0.000 1.126 75 Y CB 1.640 40.212 38.460 0.186 0.000 1.217 75 Y HN 0.623 nan 8.280 nan 0.000 0.462 76 Q N 1.934 121.910 119.800 0.292 0.000 2.353 76 Q HA 0.720 5.060 4.340 -0.001 0.000 0.268 76 Q C -2.042 174.079 176.000 0.203 0.000 1.045 76 Q CA -0.800 55.106 55.803 0.172 0.000 0.811 76 Q CB 2.637 31.432 28.738 0.095 0.000 1.305 76 Q HN 0.667 nan 8.270 nan 0.000 0.447 77 V N 3.501 123.414 119.914 -0.001 0.000 2.914 77 V HA 0.784 4.903 4.120 -0.001 0.000 0.314 77 V C -1.506 174.582 176.094 -0.010 0.000 1.084 77 V CA -0.637 61.540 62.300 -0.204 0.000 0.963 77 V CB 2.267 33.663 31.823 -0.711 0.000 1.025 77 V HN 0.903 nan 8.190 nan 0.000 0.432 78 R N 3.610 124.106 120.500 -0.007 0.000 2.548 78 R HA 0.810 5.150 4.340 -0.001 0.000 0.280 78 R C -1.425 174.847 176.300 -0.047 0.000 1.061 78 R CA 0.041 56.179 56.100 0.063 0.000 0.915 78 R CB 1.940 32.302 30.300 0.102 0.000 1.210 78 R HN 1.016 nan 8.270 nan 0.000 0.442 79 A N 2.506 125.253 122.820 -0.121 0.000 2.356 79 A HA 0.740 5.060 4.320 -0.001 0.000 0.310 79 A C -1.149 176.334 177.584 -0.169 0.000 1.075 79 A CA -0.561 51.345 52.037 -0.218 0.000 0.746 79 A CB 2.003 20.759 19.000 -0.406 0.000 1.221 79 A HN 0.629 nan 8.150 nan 0.000 0.443 80 T N 2.603 117.085 114.554 -0.121 0.000 2.952 80 T HA 0.627 4.976 4.350 -0.001 0.000 0.305 80 T C -0.550 174.103 174.700 -0.078 0.000 1.064 80 T CA -0.716 61.333 62.100 -0.086 0.000 1.008 80 T CB 1.509 70.348 68.868 -0.048 0.000 1.078 80 T HN 0.981 nan 8.240 nan 0.000 0.459 81 N N 1.008 119.663 118.700 -0.076 0.000 3.387 81 N HA 0.279 5.019 4.740 -0.001 0.000 0.322 81 N C 0.744 176.218 175.510 -0.060 0.000 1.588 81 N CA -0.776 52.232 53.050 -0.070 0.000 0.778 81 N CB 0.306 38.743 38.487 -0.084 0.000 1.883 81 N HN 0.156 nan 8.380 nan 0.000 0.628 82 Q N -0.441 119.322 119.800 -0.061 0.000 2.152 82 Q HA -0.024 4.315 4.340 -0.001 0.000 0.206 82 Q C 1.678 177.652 176.000 -0.044 0.000 0.985 82 Q CA 2.306 58.080 55.803 -0.049 0.000 0.863 82 Q CB -1.033 27.675 28.738 -0.050 0.000 0.904 82 Q HN 0.882 nan 8.270 nan 0.000 0.422 83 G N -0.407 108.364 108.800 -0.049 0.000 2.443 83 G HA2 0.169 4.129 3.960 -0.001 0.000 0.219 83 G HA3 0.169 4.129 3.960 -0.001 0.000 0.219 83 G C 0.628 175.502 174.900 -0.045 0.000 1.131 83 G CA 0.869 45.944 45.100 -0.043 0.000 0.775 83 G HN 0.602 nan 8.290 nan 0.000 0.547 84 G N -2.022 106.746 108.800 -0.053 0.000 2.345 84 G HA2 0.404 4.363 3.960 -0.001 0.000 0.285 84 G HA3 0.404 4.363 3.960 -0.001 0.000 0.285 84 G C -1.437 173.423 174.900 -0.066 0.000 1.297 84 G CA 0.296 45.364 45.100 -0.053 0.000 0.875 84 G HN 0.668 nan 8.290 nan 0.000 0.506 85 S N -0.734 114.927 115.700 -0.065 0.000 2.677 85 S HA 0.699 5.169 4.470 -0.001 0.000 0.283 85 S C -0.497 174.063 174.600 -0.067 0.000 1.159 85 S CA 0.090 58.248 58.200 -0.070 0.000 1.001 85 S CB 0.957 64.127 63.200 -0.050 0.000 1.032 85 S HN 1.954 nan 8.310 nan 0.000 0.487 86 V N 2.081 121.936 119.914 -0.098 0.000 3.001 86 V HA 1.044 5.164 4.120 -0.001 0.000 0.314 86 V C -0.471 175.676 176.094 0.087 0.000 1.099 86 V CA -0.753 61.524 62.300 -0.038 0.000 0.989 86 V CB 1.721 33.475 31.823 -0.115 0.000 1.040 86 V HN 0.964 nan 8.190 nan 0.000 0.434 87 S N 1.512 117.360 115.700 0.247 0.000 2.575 87 S HA 0.850 5.319 4.470 -0.001 0.000 0.278 87 S C -0.255 174.449 174.600 0.174 0.000 1.139 87 S CA 0.036 58.387 58.200 0.251 0.000 0.954 87 S CB 1.215 64.449 63.200 0.056 0.000 1.054 87 S HN 1.936 nan 8.310 nan 0.000 0.483 88 G N 1.216 109.963 108.800 -0.088 0.000 2.400 88 G HA2 0.638 4.597 3.960 -0.001 0.000 0.333 88 G HA3 0.638 4.597 3.960 -0.001 0.000 0.333 88 G C -0.911 173.889 174.900 -0.167 0.000 1.143 88 G CA -0.654 44.252 45.100 -0.323 0.000 0.914 88 G HN 0.745 nan 8.290 nan 0.000 0.480 89 T N 0.067 114.561 114.554 -0.099 0.000 2.841 89 T HA 0.734 5.084 4.350 -0.001 0.000 0.283 89 T C -0.308 174.396 174.700 0.007 0.000 1.000 89 T CA -0.035 62.055 62.100 -0.015 0.000 0.977 89 T CB 1.611 70.479 68.868 -0.001 0.000 0.979 89 T HN 1.131 nan 8.240 nan 0.000 0.446 90 A N 2.161 125.027 122.820 0.078 0.000 2.547 90 A HA 0.754 5.074 4.320 -0.001 0.000 0.297 90 A C -0.327 177.361 177.584 0.174 0.000 1.056 90 A CA -0.919 51.176 52.037 0.097 0.000 0.688 90 A CB 1.335 20.385 19.000 0.083 0.000 1.282 90 A HN 0.832 nan 8.150 nan 0.000 0.400 91 S N 0.814 116.596 115.700 0.138 0.000 2.565 91 S HA 0.726 5.195 4.470 -0.001 0.000 0.290 91 S C -0.646 174.052 174.600 0.164 0.000 1.150 91 S CA -0.623 57.679 58.200 0.169 0.000 1.058 91 S CB 1.491 64.755 63.200 0.106 0.000 1.032 91 S HN 1.666 nan 8.310 nan 0.000 0.510 92 L N 1.758 123.116 121.223 0.226 0.000 2.294 92 L HA 0.605 4.945 4.340 -0.001 0.000 0.283 92 L C -0.638 176.309 176.870 0.127 0.000 1.015 92 L CA -0.167 54.766 54.840 0.155 0.000 0.831 92 L CB 0.755 42.920 42.059 0.177 0.000 1.217 92 L HN 0.869 nan 8.230 nan 0.000 0.420 93 E N 3.135 123.375 120.200 0.066 0.000 2.235 93 E HA 0.587 4.937 4.350 -0.001 0.000 0.265 93 E C -1.261 175.330 176.600 -0.016 0.000 0.940 93 E CA -1.077 55.349 56.400 0.044 0.000 0.819 93 E CB 2.644 32.375 29.700 0.051 0.000 1.206 93 E HN 0.391 nan 8.360 nan 0.000 0.409 94 V N 2.251 122.138 119.914 -0.045 0.000 2.394 94 V HA 0.188 4.307 4.120 -0.001 0.000 0.282 94 V C -0.523 175.472 176.094 -0.164 0.000 1.031 94 V CA -0.355 61.837 62.300 -0.181 0.000 0.881 94 V CB 1.264 32.903 31.823 -0.307 0.000 0.982 94 V HN 0.619 nan 8.190 nan 0.000 0.451 95 E N 4.117 124.166 120.200 -0.253 0.000 2.186 95 E HA 0.564 4.913 4.350 -0.001 0.000 0.255 95 E C -1.478 174.869 176.600 -0.421 0.000 0.881 95 E CA -0.313 55.886 56.400 -0.335 0.000 0.752 95 E CB 2.282 31.630 29.700 -0.586 0.000 1.176 95 E HN 0.401 nan 8.360 nan 0.000 0.421 96 V N 5.138 124.939 119.914 -0.189 0.000 2.567 96 V HA 0.282 4.401 4.120 -0.001 0.000 0.298 96 V C -2.308 173.838 176.094 0.087 0.000 1.047 96 V CA -2.022 60.220 62.300 -0.097 0.000 0.880 96 V CB 2.112 33.867 31.823 -0.114 0.000 1.009 96 V HN 0.528 nan 8.190 nan 0.000 0.429 97 P HA 0.116 nan 4.420 nan 0.000 0.266 97 P C -0.096 177.273 177.300 0.115 0.000 1.195 97 P CA 0.171 63.361 63.100 0.150 0.000 0.768 97 P CB 0.710 32.468 31.700 0.097 0.000 0.838 98 A N 3.631 126.501 122.820 0.085 0.000 2.561 98 A HA 0.131 4.451 4.320 -0.001 0.000 0.234 98 A C 0.446 178.033 177.584 0.005 0.000 1.055 98 A CA 0.714 52.771 52.037 0.033 0.000 0.756 98 A CB -0.409 18.566 19.000 -0.041 0.000 0.986 98 A HN 0.590 nan 8.150 nan 0.000 0.505 99 K N 2.138 122.529 120.400 -0.016 0.000 2.571 99 K HA 0.436 4.756 4.320 -0.001 0.000 0.252 99 K C -1.590 174.862 176.600 -0.248 0.000 0.956 99 K CA -0.441 55.766 56.287 -0.133 0.000 0.822 99 K CB 1.271 33.684 32.500 -0.144 0.000 1.286 99 K HN 0.688 nan 8.250 nan 0.000 0.439 100 I N 3.478 123.911 120.570 -0.228 0.000 2.440 100 I HA 0.222 4.392 4.170 -0.001 0.000 0.294 100 I C -0.065 175.883 176.117 -0.281 0.000 0.995 100 I CA -0.549 60.658 61.300 -0.156 0.000 1.306 100 I CB 0.811 38.771 38.000 -0.068 0.000 1.407 100 I HN 0.422 nan 8.210 nan 0.000 0.501 101 H N 7.168 126.303 119.070 0.107 0.000 2.791 101 H HA 0.354 4.910 4.556 -0.001 0.000 0.272 101 H C -0.749 174.621 175.328 0.069 0.000 1.188 101 H CA -0.547 55.545 56.048 0.074 0.000 1.436 101 H CB 0.883 30.680 29.762 0.059 0.000 1.467 101 H HN 0.349 nan 8.280 nan 0.000 0.500 102 L N 4.389 125.702 121.223 0.151 0.000 2.360 102 L HA 0.102 4.441 4.340 -0.001 0.000 0.276 102 L C -0.879 176.054 176.870 0.105 0.000 1.121 102 L CA -1.340 53.572 54.840 0.120 0.000 0.845 102 L CB 0.788 42.904 42.059 0.096 0.000 1.143 102 L HN 0.334 nan 8.230 nan 0.000 0.452 103 P HA -0.016 nan 4.420 nan 0.000 0.216 103 P C -0.394 176.938 177.300 0.055 0.000 1.153 103 P CA 1.101 64.237 63.100 0.059 0.000 0.844 103 P CB 0.325 32.050 31.700 0.042 0.000 0.787 104 K N -0.515 119.923 120.400 0.063 0.000 2.324 104 K HA 0.518 4.838 4.320 -0.001 0.000 0.253 104 K C -0.596 176.048 176.600 0.072 0.000 0.932 104 K CA -0.499 55.826 56.287 0.063 0.000 0.799 104 K CB 2.010 34.549 32.500 0.065 0.000 1.154 104 K HN -0.031 nan 8.250 nan 0.000 0.425 105 T N -0.293 114.303 114.554 0.069 0.000 2.893 105 T HA 0.645 4.994 4.350 -0.001 0.000 0.291 105 T C -1.294 173.451 174.700 0.074 0.000 1.028 105 T CA -0.940 61.203 62.100 0.073 0.000 0.995 105 T CB 1.289 70.198 68.868 0.067 0.000 1.051 105 T HN 0.286 nan 8.240 nan 0.000 0.470 106 L N 1.846 123.118 121.223 0.081 0.000 2.376 106 L HA 0.558 4.898 4.340 -0.001 0.000 0.275 106 L C 0.094 177.012 176.870 0.080 0.000 0.987 106 L CA 0.171 55.062 54.840 0.085 0.000 0.828 106 L CB 0.850 42.977 42.059 0.114 0.000 1.249 106 L HN 1.017 nan 8.230 nan 0.000 0.409 107 E N 4.024 124.265 120.200 0.069 0.000 2.476 107 E HA -0.234 4.116 4.350 -0.001 0.000 0.251 107 E C 0.973 177.612 176.600 0.066 0.000 1.130 107 E CA 0.740 57.179 56.400 0.065 0.000 0.736 107 E CB -1.492 28.252 29.700 0.075 0.000 1.298 107 E HN 1.302 nan 8.360 nan 0.000 0.400 108 G N -1.199 107.637 108.800 0.061 0.000 2.241 108 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.244 108 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.244 108 G C 0.258 175.198 174.900 0.067 0.000 0.998 108 G CA 0.483 45.617 45.100 0.057 0.000 0.621 108 G HN 0.247 nan 8.290 nan 0.000 0.519 109 M N 0.480 120.130 119.600 0.083 0.000 2.662 109 M HA 0.584 5.063 4.480 -0.001 0.000 0.310 109 M C 0.881 177.236 176.300 0.093 0.000 1.204 109 M CA -0.315 55.044 55.300 0.099 0.000 0.891 109 M CB 2.006 34.689 32.600 0.138 0.000 1.732 109 M HN 0.264 nan 8.290 nan 0.000 0.467 110 G N 0.936 109.796 108.800 0.101 0.000 2.491 110 G HA2 0.489 4.449 3.960 -0.001 0.000 0.238 110 G HA3 0.489 4.449 3.960 -0.001 0.000 0.238 110 G C -0.930 174.006 174.900 0.060 0.000 1.277 110 G CA -0.280 44.877 45.100 0.095 0.000 0.851 110 G HN 0.805 nan 8.290 nan 0.000 0.573 111 A N 0.637 123.473 122.820 0.026 0.000 2.449 111 A HA 0.738 5.058 4.320 -0.001 0.000 0.302 111 A C -0.841 176.678 177.584 -0.108 0.000 1.048 111 A CA -0.551 51.427 52.037 -0.098 0.000 0.708 111 A CB 2.296 21.236 19.000 -0.100 0.000 1.274 111 A HN 2.048 nan 8.150 nan 0.000 0.410 112 V N 3.631 123.402 119.914 -0.239 0.000 2.668 112 V HA 0.570 4.689 4.120 -0.001 0.000 0.304 112 V C -1.539 174.393 176.094 -0.269 0.000 1.071 112 V CA -0.518 61.700 62.300 -0.136 0.000 0.894 112 V CB 1.619 33.409 31.823 -0.055 0.000 1.008 112 V HN 0.957 nan 8.190 nan 0.000 0.425 113 H N 5.766 124.812 119.070 -0.039 0.000 2.476 113 H HA 0.830 5.386 4.556 -0.001 0.000 0.328 113 H C 0.165 175.454 175.328 -0.065 0.000 1.073 113 H CA 0.093 56.111 56.048 -0.049 0.000 1.229 113 H CB 2.086 31.828 29.762 -0.033 0.000 1.432 113 H HN 0.981 nan 8.280 nan 0.000 0.477 114 A N 3.570 126.393 122.820 0.006 0.000 2.389 114 A HA 0.787 5.107 4.320 -0.001 0.000 0.293 114 A C -0.837 176.725 177.584 -0.036 0.000 1.186 114 A CA -0.745 51.262 52.037 -0.050 0.000 0.828 114 A CB 1.389 20.303 19.000 -0.143 0.000 1.369 114 A HN 0.593 nan 8.150 nan 0.000 0.446 115 L N -0.842 120.349 121.223 -0.053 0.000 2.371 115 L HA 0.480 4.819 4.340 -0.001 0.000 0.262 115 L C 1.163 178.001 176.870 -0.054 0.000 1.006 115 L CA -0.937 53.878 54.840 -0.040 0.000 0.818 115 L CB 1.909 43.951 42.059 -0.029 0.000 1.354 115 L HN 0.862 nan 8.230 nan 0.000 0.415 116 R N 1.254 121.731 120.500 -0.040 0.000 2.165 116 R HA -0.222 4.117 4.340 -0.001 0.000 0.254 116 R C 1.883 178.159 176.300 -0.039 0.000 1.153 116 R CA 2.275 58.354 56.100 -0.036 0.000 0.971 116 R CB -0.759 29.530 30.300 -0.019 0.000 0.878 116 R HN 0.937 nan 8.270 nan 0.000 0.449 117 G N 0.269 109.049 108.800 -0.034 0.000 2.402 117 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 117 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 117 G C 0.029 174.904 174.900 -0.042 0.000 1.162 117 G CA -0.053 45.029 45.100 -0.031 0.000 0.777 117 G HN 0.319 nan 8.290 nan 0.000 0.539 118 E N 0.092 120.259 120.200 -0.055 0.000 2.568 118 E HA 0.127 4.477 4.350 -0.001 0.000 0.262 118 E C -0.528 176.031 176.600 -0.069 0.000 0.961 118 E CA -0.193 56.171 56.400 -0.061 0.000 0.945 118 E CB 1.311 30.967 29.700 -0.073 0.000 0.924 118 E HN -0.039 nan 8.360 nan 0.000 0.467 119 V N 5.139 125.026 119.914 -0.045 0.000 2.339 119 V HA 0.076 4.195 4.120 -0.001 0.000 0.261 119 V C 0.099 176.175 176.094 -0.030 0.000 1.058 119 V CA -0.243 62.041 62.300 -0.027 0.000 0.897 119 V CB 0.955 32.773 31.823 -0.009 0.000 1.052 119 V HN 0.358 nan 8.190 nan 0.000 0.480 120 V N 5.228 125.112 119.914 -0.051 0.000 2.539 120 V HA 0.636 4.755 4.120 -0.001 0.000 0.292 120 V C 0.208 176.323 176.094 0.034 0.000 1.045 120 V CA 0.294 62.552 62.300 -0.070 0.000 0.945 120 V CB 2.197 33.881 31.823 -0.232 0.000 0.993 120 V HN 0.826 nan 8.190 nan 0.000 0.464 121 S N 6.879 122.588 115.700 0.016 0.000 2.774 121 S HA 0.539 5.008 4.470 -0.001 0.000 0.297 121 S C -0.446 174.171 174.600 0.028 0.000 1.143 121 S CA -0.342 57.878 58.200 0.033 0.000 1.090 121 S CB 0.894 64.108 63.200 0.024 0.000 1.019 121 S HN 0.644 nan 8.310 nan 0.000 0.482 122 I N 3.613 124.201 120.570 0.030 0.000 2.293 122 I HA 0.165 4.335 4.170 -0.001 0.000 0.299 122 I C 0.625 176.842 176.117 0.166 0.000 1.153 122 I CA -0.083 61.264 61.300 0.079 0.000 1.302 122 I CB -0.054 37.997 38.000 0.084 0.000 1.460 122 I HN 0.333 nan 8.210 nan 0.000 0.552 123 K N 7.412 127.889 120.400 0.128 0.000 2.316 123 K HA 0.327 4.646 4.320 -0.001 0.000 0.289 123 K C -0.719 175.999 176.600 0.196 0.000 1.070 123 K CA -0.305 56.067 56.287 0.142 0.000 0.928 123 K CB 0.668 33.137 32.500 -0.051 0.000 1.039 123 K HN 0.484 nan 8.250 nan 0.000 0.480 124 I N 7.729 128.496 120.570 0.329 0.000 2.437 124 I HA 0.264 4.433 4.170 -0.001 0.000 0.279 124 I C -2.355 173.944 176.117 0.304 0.000 1.028 124 I CA -2.680 58.802 61.300 0.304 0.000 1.142 124 I CB 1.225 39.433 38.000 0.346 0.000 1.266 124 I HN 0.468 nan 8.210 nan 0.000 0.461 125 P HA 0.358 nan 4.420 nan 0.000 0.274 125 P C -0.905 176.530 177.300 0.224 0.000 1.237 125 P CA 0.139 63.314 63.100 0.125 0.000 0.793 125 P CB 0.577 32.335 31.700 0.098 0.000 0.977 126 F N -2.504 117.589 119.950 0.238 0.000 2.668 126 F HA 0.731 5.257 4.527 -0.001 0.000 0.309 126 F C -0.949 174.980 175.800 0.216 0.000 1.117 126 F CA -1.024 57.075 58.000 0.165 0.000 0.951 126 F CB 0.516 39.545 39.000 0.047 0.000 1.323 126 F HN 0.046 nan 8.300 nan 0.000 0.451 127 S N -0.359 115.643 115.700 0.504 0.000 2.704 127 S HA 0.980 5.449 4.470 -0.001 0.000 0.305 127 S C -0.377 174.463 174.600 0.400 0.000 1.107 127 S CA -0.375 58.092 58.200 0.445 0.000 0.993 127 S CB 1.659 65.144 63.200 0.474 0.000 1.110 127 S HN 1.620 nan 8.310 nan 0.000 0.534 128 G N 1.445 110.467 108.800 0.369 0.000 2.277 128 G HA2 0.351 4.310 3.960 -0.001 0.000 0.272 128 G HA3 0.351 4.310 3.960 -0.001 0.000 0.272 128 G C -2.223 172.830 174.900 0.255 0.000 1.692 128 G CA -0.833 44.424 45.100 0.263 0.000 0.926 128 G HN 0.337 nan 8.290 nan 0.000 0.720 129 K N 2.321 122.842 120.400 0.202 0.000 2.637 129 K HA 0.441 4.761 4.320 -0.001 0.000 0.248 129 K C -2.620 174.115 176.600 0.225 0.000 0.971 129 K CA -1.683 54.709 56.287 0.174 0.000 0.858 129 K CB 2.647 35.204 32.500 0.096 0.000 1.170 129 K HN 0.311 nan 8.250 nan 0.000 0.443 130 P HA -0.137 nan 4.420 nan 0.000 0.269 130 P C -0.688 176.685 177.300 0.122 0.000 1.185 130 P CA 0.664 63.826 63.100 0.103 0.000 0.769 130 P CB 0.318 32.040 31.700 0.037 0.000 0.809 131 D N -0.324 120.162 120.400 0.144 0.000 2.904 131 D HA -0.134 4.506 4.640 -0.001 0.000 0.231 131 D C -1.961 174.349 176.300 0.016 0.000 1.185 131 D CA 0.484 54.549 54.000 0.109 0.000 0.783 131 D CB -1.155 39.701 40.800 0.094 0.000 0.961 131 D HN 0.304 nan 8.370 nan 0.000 0.409 132 P HA 0.115 nan 4.420 nan 0.000 0.272 132 P C 0.092 177.271 177.300 -0.203 0.000 1.230 132 P CA -0.529 62.471 63.100 -0.166 0.000 0.788 132 P CB 0.889 32.413 31.700 -0.294 0.000 0.949 133 V N 3.200 123.010 119.914 -0.173 0.000 2.461 133 V HA 0.117 4.236 4.120 -0.001 0.000 0.275 133 V C 0.665 176.634 176.094 -0.208 0.000 1.047 133 V CA -0.360 61.849 62.300 -0.151 0.000 0.955 133 V CB 0.424 32.187 31.823 -0.101 0.000 0.988 133 V HN 0.336 nan 8.190 nan 0.000 0.471 134 I N 5.241 125.691 120.570 -0.199 0.000 2.353 134 I HA 0.435 4.605 4.170 -0.001 0.000 0.293 134 I C 0.566 176.616 176.117 -0.110 0.000 0.992 134 I CA 0.083 61.256 61.300 -0.211 0.000 1.268 134 I CB 1.464 39.368 38.000 -0.160 0.000 1.387 134 I HN 0.740 nan 8.210 nan 0.000 0.478 135 T N 1.561 116.022 114.554 -0.155 0.000 2.924 135 T HA 0.669 5.018 4.350 -0.001 0.000 0.291 135 T C -1.084 173.532 174.700 -0.140 0.000 1.045 135 T CA -0.773 61.287 62.100 -0.066 0.000 1.015 135 T CB 1.790 70.625 68.868 -0.055 0.000 1.103 135 T HN 0.418 nan 8.240 nan 0.000 0.496 136 W N 0.243 121.520 121.300 -0.037 0.000 2.781 136 W HA 0.657 5.316 4.660 -0.001 0.000 0.345 136 W C -0.143 176.361 176.519 -0.025 0.000 1.085 136 W CA -0.599 56.734 57.345 -0.019 0.000 1.198 136 W CB 2.145 31.574 29.460 -0.051 0.000 1.423 136 W HN 0.629 nan 8.180 nan 0.000 0.532 137 Q N 1.917 121.886 119.800 0.281 0.000 2.377 137 Q HA 0.311 4.650 4.340 -0.001 0.000 0.279 137 Q C -1.348 174.753 176.000 0.169 0.000 1.049 137 Q CA -1.137 54.757 55.803 0.151 0.000 0.825 137 Q CB 3.156 31.937 28.738 0.072 0.000 1.401 137 Q HN 0.402 nan 8.270 nan 0.000 0.404 138 K N 1.176 121.615 120.400 0.064 0.000 2.575 138 K HA 0.449 4.769 4.320 -0.001 0.000 0.236 138 K C 0.223 176.812 176.600 -0.019 0.000 0.976 138 K CA 0.533 56.789 56.287 -0.052 0.000 0.985 138 K CB 0.586 33.019 32.500 -0.112 0.000 1.198 138 K HN 0.866 nan 8.250 nan 0.000 0.464 139 G N 2.636 111.431 108.800 -0.010 0.000 2.543 139 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.286 139 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.286 139 G C 0.440 175.341 174.900 0.003 0.000 1.153 139 G CA 0.043 45.142 45.100 -0.003 0.000 0.968 139 G HN 0.575 nan 8.290 nan 0.000 0.544 140 Q N 1.800 121.604 119.800 0.007 0.000 2.425 140 Q HA 0.144 4.483 4.340 -0.001 0.000 0.204 140 Q C 0.083 176.093 176.000 0.016 0.000 0.933 140 Q CA 0.758 56.566 55.803 0.008 0.000 0.939 140 Q CB 0.237 28.979 28.738 0.006 0.000 1.044 140 Q HN 0.687 nan 8.270 nan 0.000 0.513 141 D N 1.272 121.687 120.400 0.024 0.000 2.277 141 D HA 0.212 4.852 4.640 -0.001 0.000 0.249 141 D C 0.186 176.501 176.300 0.025 0.000 1.134 141 D CA -0.109 53.911 54.000 0.032 0.000 0.863 141 D CB 1.556 42.388 40.800 0.054 0.000 1.143 141 D HN 0.028 nan 8.370 nan 0.000 0.458 142 L N 2.057 123.293 121.223 0.022 0.000 2.439 142 L HA 0.376 4.716 4.340 -0.001 0.000 0.261 142 L C 0.231 177.095 176.870 -0.009 0.000 1.153 142 L CA -0.420 54.432 54.840 0.019 0.000 0.808 142 L CB 0.732 42.804 42.059 0.020 0.000 1.126 142 L HN 0.219 nan 8.230 nan 0.000 0.460 143 I N 1.388 121.939 120.570 -0.030 0.000 2.509 143 I HA 0.407 4.576 4.170 -0.001 0.000 0.293 143 I C -0.838 175.252 176.117 -0.044 0.000 1.020 143 I CA -0.394 60.818 61.300 -0.146 0.000 1.088 143 I CB 1.885 39.657 38.000 -0.381 0.000 1.267 143 I HN 0.516 nan 8.210 nan 0.000 0.430 144 D N 3.324 123.722 120.400 -0.004 0.000 2.648 144 D HA 0.141 4.780 4.640 -0.001 0.000 0.244 144 D C 0.059 176.389 176.300 0.050 0.000 1.244 144 D CA -0.506 53.508 54.000 0.022 0.000 0.772 144 D CB 1.852 42.670 40.800 0.030 0.000 1.379 144 D HN 0.458 nan 8.370 nan 0.000 0.428 145 N N 0.612 119.328 118.700 0.027 0.000 2.484 145 N HA -0.170 4.569 4.740 -0.001 0.000 0.193 145 N C -0.147 175.381 175.510 0.031 0.000 1.033 145 N CA 0.891 53.953 53.050 0.020 0.000 0.906 145 N CB -0.304 38.188 38.487 0.007 0.000 0.947 145 N HN 0.289 nan 8.380 nan 0.000 0.448 146 N N 0.278 119.008 118.700 0.049 0.000 2.483 146 N HA 0.207 4.947 4.740 -0.001 0.000 0.264 146 N C 1.490 177.036 175.510 0.060 0.000 1.197 146 N CA 0.743 53.821 53.050 0.047 0.000 0.927 146 N CB 0.711 39.227 38.487 0.047 0.000 1.065 146 N HN 0.160 nan 8.380 nan 0.000 0.461 147 G N 1.638 110.459 108.800 0.035 0.000 3.434 147 G HA2 -0.479 3.480 3.960 -0.001 0.000 0.343 147 G HA3 -0.479 3.480 3.960 -0.001 0.000 0.343 147 G C 1.055 175.966 174.900 0.017 0.000 1.240 147 G CA 0.918 46.038 45.100 0.034 0.000 0.996 147 G HN 0.772 nan 8.290 nan 0.000 0.650 148 H N 0.253 119.253 119.070 -0.117 0.000 2.333 148 H HA 0.100 4.655 4.556 -0.001 0.000 0.302 148 H C 0.852 175.923 175.328 -0.427 0.000 1.075 148 H CA 1.603 57.470 56.048 -0.302 0.000 1.348 148 H CB 0.142 29.626 29.762 -0.464 0.000 1.393 148 H HN 0.479 nan 8.280 nan 0.000 0.509 149 Y N 0.313 120.504 120.300 -0.181 0.000 2.568 149 Y HA 0.268 4.818 4.550 -0.001 0.000 0.327 149 Y C -0.127 175.619 175.900 -0.257 0.000 1.163 149 Y CA -0.859 57.020 58.100 -0.368 0.000 1.219 149 Y CB 1.389 39.647 38.460 -0.336 0.000 1.308 149 Y HN 0.167 nan 8.280 nan 0.000 0.503 150 Q N 0.093 119.821 119.800 -0.120 0.000 2.309 150 Q HA 0.651 4.990 4.340 -0.001 0.000 0.273 150 Q C -2.032 173.876 176.000 -0.153 0.000 1.040 150 Q CA -1.207 54.538 55.803 -0.097 0.000 0.834 150 Q CB 2.349 31.045 28.738 -0.071 0.000 1.345 150 Q HN 0.587 nan 8.270 nan 0.000 0.414 151 V N 1.867 121.719 119.914 -0.103 0.000 2.459 151 V HA 0.691 4.810 4.120 -0.001 0.000 0.295 151 V C -0.962 175.128 176.094 -0.006 0.000 1.029 151 V CA -0.610 61.633 62.300 -0.094 0.000 0.874 151 V CB 1.120 32.925 31.823 -0.030 0.000 0.985 151 V HN 0.873 nan 8.190 nan 0.000 0.438 152 I N 5.927 126.513 120.570 0.028 0.000 2.336 152 I HA 0.573 4.743 4.170 -0.001 0.000 0.292 152 I C -0.563 175.571 176.117 0.028 0.000 0.991 152 I CA -0.664 60.653 61.300 0.029 0.000 1.227 152 I CB 1.912 39.957 38.000 0.076 0.000 1.366 152 I HN 0.480 nan 8.210 nan 0.000 0.466 153 V N 5.267 125.165 119.914 -0.025 0.000 2.531 153 V HA 0.511 4.631 4.120 -0.001 0.000 0.301 153 V C -0.030 175.986 176.094 -0.130 0.000 1.034 153 V CA -0.384 61.909 62.300 -0.010 0.000 0.865 153 V CB 1.868 33.738 31.823 0.078 0.000 0.995 153 V HN 0.767 nan 8.190 nan 0.000 0.424 154 T N 2.649 117.049 114.554 -0.258 0.000 2.883 154 T HA 0.347 4.697 4.350 -0.001 0.000 0.284 154 T C 1.057 175.720 174.700 -0.062 0.000 1.041 154 T CA -0.631 61.289 62.100 -0.300 0.000 1.007 154 T CB 1.904 70.327 68.868 -0.742 0.000 1.220 154 T HN 0.646 nan 8.240 nan 0.000 0.552 155 R N 0.741 121.214 120.500 -0.045 0.000 2.170 155 R HA -0.105 4.235 4.340 -0.001 0.000 0.242 155 R C 1.545 177.837 176.300 -0.014 0.000 1.145 155 R CA 2.046 58.173 56.100 0.046 0.000 0.984 155 R CB -0.068 30.251 30.300 0.033 0.000 0.869 155 R HN 0.598 nan 8.270 nan 0.000 0.455 156 S N -2.483 113.028 115.700 -0.314 0.000 2.820 156 S HA 0.184 4.654 4.470 -0.001 0.000 0.265 156 S C -0.218 173.881 174.600 -0.834 0.000 1.043 156 S CA -0.845 57.034 58.200 -0.535 0.000 1.245 156 S CB 0.215 63.327 63.200 -0.147 0.000 1.187 156 S HN 0.246 nan 8.310 nan 0.000 0.673 157 F N -0.077 119.376 119.950 -0.828 0.000 2.665 157 F HA 0.826 5.352 4.527 -0.001 0.000 0.308 157 F C -1.177 174.648 175.800 0.042 0.000 1.112 157 F CA -0.548 57.168 58.000 -0.473 0.000 0.972 157 F CB 1.320 40.216 39.000 -0.173 0.000 1.295 157 F HN -0.043 nan 8.300 nan 0.000 0.440 158 T N 1.535 116.377 114.554 0.481 0.000 2.876 158 T HA 0.704 5.053 4.350 -0.001 0.000 0.289 158 T C -1.570 173.523 174.700 0.655 0.000 1.014 158 T CA -0.383 62.018 62.100 0.501 0.000 0.986 158 T CB 1.501 70.722 68.868 0.587 0.000 1.021 158 T HN 0.997 nan 8.240 nan 0.000 0.458 159 S N 3.229 119.234 115.700 0.508 0.000 2.538 159 S HA 0.700 5.170 4.470 -0.001 0.000 0.288 159 S C -1.456 173.148 174.600 0.007 0.000 1.108 159 S CA -0.732 57.684 58.200 0.360 0.000 0.971 159 S CB 1.188 64.616 63.200 0.380 0.000 1.041 159 S HN 0.748 nan 8.310 nan 0.000 0.483 160 L N 6.060 127.094 121.223 -0.315 0.000 2.282 160 L HA 0.859 5.199 4.340 -0.001 0.000 0.288 160 L C -0.654 176.033 176.870 -0.305 0.000 1.033 160 L CA -0.298 54.112 54.840 -0.717 0.000 0.807 160 L CB 1.402 42.543 42.059 -1.529 0.000 1.209 160 L HN 0.510 nan 8.230 nan 0.000 0.423 161 V N 4.962 124.699 119.914 -0.294 0.000 2.876 161 V HA 0.600 4.720 4.120 -0.001 0.000 0.312 161 V C -1.386 174.586 176.094 -0.204 0.000 1.085 161 V CA -0.553 61.707 62.300 -0.067 0.000 0.945 161 V CB 2.082 33.883 31.823 -0.036 0.000 1.017 161 V HN 0.609 nan 8.190 nan 0.000 0.428 162 F N 5.782 125.619 119.950 -0.189 0.000 2.307 162 F HA 0.491 5.018 4.527 -0.001 0.000 0.369 162 F C -1.561 174.120 175.800 -0.198 0.000 1.076 162 F CA -1.832 56.015 58.000 -0.255 0.000 1.149 162 F CB 1.557 40.401 39.000 -0.261 0.000 1.410 162 F HN 0.390 nan 8.300 nan 0.000 0.481 163 P HA -0.201 nan 4.420 nan 0.000 0.217 163 P C -0.278 177.000 177.300 -0.037 0.000 1.158 163 P CA 1.571 64.637 63.100 -0.057 0.000 0.887 163 P CB 0.088 31.738 31.700 -0.084 0.000 0.792 164 N N -1.021 117.647 118.700 -0.054 0.000 2.381 164 N HA 0.342 5.082 4.740 -0.001 0.000 0.254 164 N C 0.711 176.217 175.510 -0.007 0.000 1.264 164 N CA -0.091 52.945 53.050 -0.023 0.000 0.942 164 N CB -0.268 38.211 38.487 -0.014 0.000 1.190 164 N HN -0.044 nan 8.380 nan 0.000 0.495 165 G N -0.666 108.130 108.800 -0.007 0.000 2.562 165 G HA2 0.097 4.056 3.960 -0.001 0.000 0.233 165 G HA3 0.097 4.056 3.960 -0.001 0.000 0.233 165 G C 0.023 174.910 174.900 -0.022 0.000 1.266 165 G CA -0.489 44.600 45.100 -0.018 0.000 0.852 165 G HN 0.408 nan 8.290 nan 0.000 0.581 166 V N 1.450 121.310 119.914 -0.091 0.000 2.694 166 V HA 0.103 4.223 4.120 -0.001 0.000 0.306 166 V C 0.663 176.720 176.094 -0.061 0.000 1.054 166 V CA 0.551 62.747 62.300 -0.174 0.000 1.161 166 V CB 0.522 32.127 31.823 -0.362 0.000 0.916 166 V HN 0.876 nan 8.190 nan 0.000 0.490 167 E N 4.437 124.643 120.200 0.011 0.000 2.303 167 E HA 0.374 4.723 4.350 -0.001 0.000 0.254 167 E C 0.927 177.545 176.600 0.030 0.000 0.979 167 E CA -0.704 55.721 56.400 0.042 0.000 0.843 167 E CB 1.116 30.874 29.700 0.098 0.000 1.245 167 E HN 0.708 nan 8.360 nan 0.000 0.413 168 R N 0.660 121.177 120.500 0.029 0.000 2.081 168 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 168 R C 1.814 178.142 176.300 0.047 0.000 1.131 168 R CA 1.355 57.469 56.100 0.025 0.000 0.960 168 R CB -0.223 30.088 30.300 0.019 0.000 0.856 168 R HN 0.161 nan 8.270 nan 0.000 0.436 169 K N 1.254 121.692 120.400 0.065 0.000 2.148 169 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 169 K C 0.964 177.655 176.600 0.152 0.000 1.050 169 K CA 1.795 58.131 56.287 0.082 0.000 0.942 169 K CB -0.041 32.490 32.500 0.052 0.000 0.724 169 K HN 0.520 nan 8.250 nan 0.000 0.446 170 D N -0.310 120.230 120.400 0.234 0.000 2.363 170 D HA 0.040 4.680 4.640 -0.001 0.000 0.226 170 D C 0.132 176.661 176.300 0.383 0.000 1.020 170 D CA 0.102 54.364 54.000 0.437 0.000 0.892 170 D CB -0.232 41.032 40.800 0.774 0.000 0.900 170 D HN 0.142 nan 8.370 nan 0.000 0.531 171 A N -0.029 122.888 122.820 0.163 0.000 2.520 171 A HA 0.519 4.839 4.320 -0.001 0.000 0.235 171 A C 1.146 178.749 177.584 0.031 0.000 1.065 171 A CA 0.591 52.671 52.037 0.072 0.000 0.764 171 A CB -0.250 18.753 19.000 0.004 0.000 1.002 171 A HN 0.638 nan 8.150 nan 0.000 0.502 172 G N 0.014 108.753 108.800 -0.102 0.000 2.240 172 G HA2 0.318 4.277 3.960 -0.001 0.000 0.199 172 G HA3 0.318 4.277 3.960 -0.001 0.000 0.199 172 G C -0.974 173.627 174.900 -0.498 0.000 1.342 172 G CA -0.552 44.388 45.100 -0.267 0.000 1.145 172 G HN 0.867 nan 8.290 nan 0.000 0.477 173 F N 0.895 120.732 119.950 -0.189 0.000 2.449 173 F HA 0.721 5.248 4.527 -0.000 0.000 0.342 173 F C -0.590 175.067 175.800 -0.239 0.000 1.127 173 F CA -0.571 57.365 58.000 -0.107 0.000 0.975 173 F CB 1.851 40.821 39.000 -0.050 0.000 1.146 173 F HN 0.365 nan 8.300 nan 0.000 0.444 174 Y N 2.086 122.565 120.300 0.298 0.000 2.352 174 Y HA 0.653 5.203 4.550 -0.001 0.000 0.339 174 Y C -0.409 175.660 175.900 0.282 0.000 0.992 174 Y CA -1.206 57.091 58.100 0.328 0.000 1.100 174 Y CB 1.869 40.591 38.460 0.437 0.000 1.192 174 Y HN 0.208 nan 8.280 nan 0.000 0.458 175 V N 4.684 124.797 119.914 0.332 0.000 2.384 175 V HA 0.445 4.565 4.120 -0.001 0.000 0.287 175 V C -0.675 175.356 176.094 -0.105 0.000 1.020 175 V CA -0.861 61.499 62.300 0.100 0.000 0.850 175 V CB 1.590 33.442 31.823 0.048 0.000 0.987 175 V HN 0.555 nan 8.190 nan 0.000 0.436 176 V N 5.632 125.314 119.914 -0.387 0.000 2.513 176 V HA 0.725 4.845 4.120 -0.001 0.000 0.299 176 V C -0.666 175.156 176.094 -0.454 0.000 1.035 176 V CA -0.220 61.581 62.300 -0.831 0.000 0.889 176 V CB 1.632 32.569 31.823 -1.475 0.000 0.988 176 V HN 1.082 nan 8.190 nan 0.000 0.440 177 C N 6.555 125.602 119.300 -0.422 0.000 2.551 177 C HA 0.890 5.350 4.460 -0.001 0.000 0.332 177 C C -0.046 174.776 174.990 -0.279 0.000 1.139 177 C CA 0.056 58.913 59.018 -0.269 0.000 1.328 177 C CB 0.381 28.009 27.740 -0.185 0.000 1.903 177 C HN 1.307 nan 8.230 nan 0.000 0.459 178 A N 5.679 128.346 122.820 -0.256 0.000 2.318 178 A HA 0.867 5.186 4.320 -0.001 0.000 0.317 178 A C -0.991 176.471 177.584 -0.204 0.000 1.159 178 A CA -0.520 51.335 52.037 -0.304 0.000 0.799 178 A CB 0.642 19.406 19.000 -0.392 0.000 1.194 178 A HN 0.873 nan 8.150 nan 0.000 0.479 179 K N 2.438 122.725 120.400 -0.188 0.000 2.443 179 K HA 0.558 4.877 4.320 -0.001 0.000 0.252 179 K C -0.875 175.657 176.600 -0.114 0.000 0.933 179 K CA -0.869 55.343 56.287 -0.126 0.000 0.792 179 K CB 2.136 34.570 32.500 -0.110 0.000 1.185 179 K HN 0.806 nan 8.250 nan 0.000 0.425 180 N N 0.264 118.914 118.700 -0.083 0.000 3.102 180 N HA 0.305 5.044 4.740 -0.001 0.000 0.299 180 N C 0.308 175.731 175.510 -0.146 0.000 1.482 180 N CA -1.101 51.895 53.050 -0.090 0.000 0.785 180 N CB 0.735 39.204 38.487 -0.030 0.000 1.680 180 N HN 0.406 nan 8.380 nan 0.000 0.594 181 R N -1.156 119.170 120.500 -0.289 0.000 2.174 181 R HA -0.086 4.253 4.340 -0.001 0.000 0.253 181 R C 0.178 176.170 176.300 -0.512 0.000 1.165 181 R CA 1.816 57.591 56.100 -0.543 0.000 0.984 181 R CB -0.506 29.187 30.300 -1.013 0.000 0.873 181 R HN 0.483 nan 8.270 nan 0.000 0.456 182 F N -1.072 118.865 119.950 -0.022 0.000 2.661 182 F HA 0.385 4.911 4.527 -0.001 0.000 0.306 182 F C 0.876 176.664 175.800 -0.020 0.000 1.094 182 F CA 0.115 58.104 58.000 -0.019 0.000 1.254 182 F CB 1.345 40.335 39.000 -0.017 0.000 1.040 182 F HN 0.040 nan 8.300 nan 0.000 0.562 183 G N 0.092 108.950 108.800 0.096 0.000 2.352 183 G HA2 0.411 4.371 3.960 -0.001 0.000 0.302 183 G HA3 0.411 4.371 3.960 -0.001 0.000 0.302 183 G C -1.875 173.027 174.900 0.003 0.000 1.370 183 G CA -0.946 44.184 45.100 0.051 0.000 0.918 183 G HN -0.057 nan 8.290 nan 0.000 0.610 184 I N 0.414 120.975 120.570 -0.015 0.000 2.686 184 I HA 0.556 4.726 4.170 -0.001 0.000 0.295 184 I C -1.341 174.747 176.117 -0.049 0.000 1.114 184 I CA -0.681 60.592 61.300 -0.046 0.000 1.038 184 I CB 2.639 40.609 38.000 -0.050 0.000 1.238 184 I HN 0.576 nan 8.210 nan 0.000 0.420 185 D N 3.840 124.195 120.400 -0.074 0.000 2.581 185 D HA 0.511 5.151 4.640 -0.001 0.000 0.232 185 D C -1.536 174.704 176.300 -0.099 0.000 1.143 185 D CA -0.269 53.685 54.000 -0.076 0.000 0.881 185 D CB 2.508 43.259 40.800 -0.082 0.000 1.500 185 D HN 0.545 nan 8.370 nan 0.000 0.458 186 Q N 1.566 121.315 119.800 -0.085 0.000 2.391 186 Q HA 0.454 4.794 4.340 -0.001 0.000 0.279 186 Q C -1.659 174.298 176.000 -0.072 0.000 1.028 186 Q CA -0.816 54.928 55.803 -0.098 0.000 0.836 186 Q CB 1.580 30.269 28.738 -0.082 0.000 1.414 186 Q HN 0.204 nan 8.270 nan 0.000 0.397 187 K N 1.646 121.999 120.400 -0.080 0.000 2.527 187 K HA 0.492 4.811 4.320 -0.001 0.000 0.260 187 K C -1.372 175.228 176.600 0.001 0.000 0.937 187 K CA -0.644 55.626 56.287 -0.029 0.000 0.826 187 K CB 2.330 34.818 32.500 -0.021 0.000 1.359 187 K HN 0.746 nan 8.250 nan 0.000 0.434 188 T N 0.844 115.436 114.554 0.064 0.000 2.867 188 T HA 0.487 4.836 4.350 -0.001 0.000 0.282 188 T C -0.410 174.401 174.700 0.186 0.000 1.000 188 T CA -0.537 61.649 62.100 0.143 0.000 1.042 188 T CB 1.298 70.265 68.868 0.165 0.000 0.973 188 T HN 0.144 nan 8.240 nan 0.000 0.465 189 V N 2.915 122.989 119.914 0.266 0.000 2.444 189 V HA 0.364 4.483 4.120 -0.001 0.000 0.294 189 V C 0.086 176.311 176.094 0.218 0.000 1.022 189 V CA -0.877 61.570 62.300 0.245 0.000 0.850 189 V CB 1.660 33.668 31.823 0.308 0.000 0.992 189 V HN 0.865 nan 8.190 nan 0.000 0.426 190 E N 3.776 124.010 120.200 0.057 0.000 2.259 190 E HA 0.478 4.828 4.350 -0.001 0.000 0.281 190 E C -1.327 175.175 176.600 -0.163 0.000 1.027 190 E CA -0.692 55.587 56.400 -0.200 0.000 0.838 190 E CB 1.530 30.992 29.700 -0.396 0.000 1.066 190 E HN 0.518 nan 8.360 nan 0.000 0.401 191 L N 4.554 125.698 121.223 -0.133 0.000 2.313 191 L HA 0.436 4.775 4.340 -0.001 0.000 0.283 191 L C -1.353 175.422 176.870 -0.159 0.000 1.013 191 L CA -0.303 54.479 54.840 -0.096 0.000 0.816 191 L CB 1.483 43.589 42.059 0.079 0.000 1.236 191 L HN 0.605 nan 8.230 nan 0.000 0.419 192 D N 3.391 123.685 120.400 -0.178 0.000 2.419 192 D HA 0.657 5.296 4.640 -0.001 0.000 0.234 192 D C -1.416 174.843 176.300 -0.068 0.000 1.014 192 D CA -0.654 53.279 54.000 -0.110 0.000 0.919 192 D CB 2.096 42.847 40.800 -0.081 0.000 1.366 192 D HN 0.316 nan 8.370 nan 0.000 0.490 193 V N 0.830 120.720 119.914 -0.041 0.000 2.577 193 V HA 0.650 4.770 4.120 -0.001 0.000 0.303 193 V C 0.574 176.662 176.094 -0.009 0.000 1.042 193 V CA -0.252 62.028 62.300 -0.033 0.000 0.872 193 V CB 1.052 32.848 31.823 -0.045 0.000 0.998 193 V HN 0.933 nan 8.190 nan 0.000 0.423 194 A N 2.967 125.786 122.820 -0.002 0.000 1.963 194 A HA 0.686 5.006 4.320 -0.001 0.000 0.207 194 A C 0.756 178.338 177.584 -0.003 0.000 1.243 194 A CA 1.404 53.443 52.037 0.003 0.000 0.728 194 A CB 0.008 19.013 19.000 0.009 0.000 0.895 194 A HN 1.189 nan 8.150 nan 0.000 0.467 195 D N 0.000 120.395 120.400 -0.009 0.000 6.856 195 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 195 D CA 0.000 nan 54.000 nan 0.000 0.868 195 D CB 0.000 nan 40.800 nan 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683