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 1an8_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKDISNVKSD LLYAYTITPY DYKDCRVNFS TTHTLNIDTQ KYRGKDYYIS DATA SEQUENCE SEMSYEASQK FKRDDHVDVF GLFYILNSHT GEYIYGGITP AQNNKVNHKL DATA SEQUENCE LGNLFISGES QQNLNNKIIL EKDIVTFQEI DFKIRKYLMD NYKIYDATSP DATA SEQUENCE YVSGRIEIGT KDGKHEQIDL FDSPNEGTRS DIFAKYKDNR IINMKNFSHF DATA SEQUENCE DIYLEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.292 56.287 0.009 0.000 0.838 3 K CB 0.000 32.507 32.500 0.012 0.000 1.064 4 K N 2.014 122.424 120.400 0.017 0.000 2.172 4 K HA 0.187 4.507 4.320 -0.001 0.000 0.276 4 K C -0.607 176.010 176.600 0.028 0.000 1.013 4 K CA -0.343 55.956 56.287 0.020 0.000 0.913 4 K CB 0.894 33.408 32.500 0.023 0.000 1.055 4 K HN 0.849 nan 8.250 nan 0.000 0.461 5 D N 4.722 125.137 120.400 0.026 0.000 2.382 5 D HA -0.073 4.567 4.640 -0.001 0.000 0.245 5 D C 1.231 177.559 176.300 0.047 0.000 1.120 5 D CA -0.212 53.806 54.000 0.030 0.000 0.890 5 D CB 0.914 41.728 40.800 0.023 0.000 1.201 5 D HN 0.506 nan 8.370 nan 0.000 0.433 6 I N 2.962 123.562 120.570 0.049 0.000 2.248 6 I HA -0.317 3.853 4.170 -0.001 0.000 0.248 6 I C 2.222 178.403 176.117 0.106 0.000 1.107 6 I CA 1.629 62.975 61.300 0.077 0.000 1.373 6 I CB -0.438 37.587 38.000 0.042 0.000 1.055 6 I HN 0.543 nan 8.210 nan 0.000 0.418 7 S N 0.462 116.209 115.700 0.078 0.000 2.428 7 S HA -0.108 4.361 4.470 -0.001 0.000 0.230 7 S C 1.630 176.278 174.600 0.079 0.000 1.014 7 S CA 0.792 59.044 58.200 0.086 0.000 0.957 7 S CB -0.389 62.847 63.200 0.060 0.000 0.784 7 S HN 0.447 nan 8.310 nan 0.000 0.499 8 N N 1.834 120.570 118.700 0.060 0.000 2.135 8 N HA 0.034 4.774 4.740 -0.001 0.000 0.186 8 N C 1.854 177.392 175.510 0.047 0.000 1.027 8 N CA 1.273 54.348 53.050 0.042 0.000 0.849 8 N CB -0.904 37.598 38.487 0.026 0.000 1.002 8 N HN 0.294 nan 8.380 nan 0.000 0.425 9 V N 2.563 122.519 119.914 0.070 0.000 2.252 9 V HA -0.255 3.865 4.120 -0.001 0.000 0.249 9 V C 2.250 178.379 176.094 0.059 0.000 1.056 9 V CA 1.631 63.978 62.300 0.078 0.000 1.022 9 V CB -0.412 31.500 31.823 0.148 0.000 0.641 9 V HN 0.347 nan 8.190 nan 0.000 0.445 10 K N -0.282 120.206 120.400 0.147 0.000 2.103 10 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 10 K C 2.467 179.102 176.600 0.058 0.000 1.048 10 K CA 1.653 58.032 56.287 0.154 0.000 0.930 10 K CB -0.447 32.249 32.500 0.327 0.000 0.716 10 K HN 0.425 nan 8.250 nan 0.000 0.444 11 S N 1.396 117.139 115.700 0.072 0.000 2.348 11 S HA -0.159 4.310 4.470 -0.001 0.000 0.221 11 S C 1.477 176.103 174.600 0.043 0.000 1.033 11 S CA 1.550 59.789 58.200 0.064 0.000 1.010 11 S CB -0.203 63.025 63.200 0.046 0.000 0.891 11 S HN 0.194 nan 8.310 nan 0.000 0.442 12 D N 1.288 121.691 120.400 0.005 0.000 2.104 12 D HA -0.092 4.548 4.640 -0.001 0.000 0.194 12 D C 1.958 178.255 176.300 -0.006 0.000 0.994 12 D CA 1.151 55.150 54.000 -0.002 0.000 0.830 12 D CB -0.515 40.266 40.800 -0.032 0.000 0.959 12 D HN 0.387 nan 8.370 nan 0.000 0.452 13 L N 0.356 121.494 121.223 -0.141 0.000 2.093 13 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 13 L C 2.607 179.401 176.870 -0.127 0.000 1.085 13 L CA 0.391 55.071 54.840 -0.266 0.000 0.755 13 L CB -0.283 41.224 42.059 -0.920 0.000 0.904 13 L HN 0.092 nan 8.230 nan 0.000 0.435 14 L N -0.861 120.326 121.223 -0.061 0.000 2.012 14 L HA -0.298 4.041 4.340 -0.001 0.000 0.210 14 L C 2.720 179.700 176.870 0.184 0.000 1.073 14 L CA 1.923 56.867 54.840 0.174 0.000 0.748 14 L CB -0.340 41.839 42.059 0.200 0.000 0.891 14 L HN 0.284 nan 8.230 nan 0.000 0.431 15 Y N 0.364 120.687 120.300 0.038 0.000 2.133 15 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 15 Y C 2.461 178.367 175.900 0.009 0.000 1.134 15 Y CA 1.713 59.831 58.100 0.030 0.000 1.133 15 Y CB -0.525 37.933 38.460 -0.003 0.000 0.987 15 Y HN 0.200 nan 8.280 nan 0.000 0.502 16 A N -0.355 122.444 122.820 -0.036 0.000 1.883 16 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 16 A C 1.833 179.287 177.584 -0.218 0.000 1.186 16 A CA 2.008 53.878 52.037 -0.279 0.000 0.624 16 A CB -1.536 17.232 19.000 -0.386 0.000 0.822 16 A HN 0.667 nan 8.150 nan 0.000 0.444 17 Y N 0.384 120.743 120.300 0.098 0.000 2.490 17 Y HA 0.106 4.656 4.550 -0.000 0.000 0.281 17 Y C 0.545 176.536 175.900 0.152 0.000 1.174 17 Y CA 0.592 58.821 58.100 0.215 0.000 1.295 17 Y CB -0.134 38.487 38.460 0.268 0.000 1.062 17 Y HN 0.070 nan 8.280 nan 0.000 0.522 18 T N 3.081 117.709 114.554 0.124 0.000 2.997 18 T HA 0.462 4.812 4.350 -0.001 0.000 0.311 18 T C -0.396 174.296 174.700 -0.013 0.000 1.079 18 T CA -0.026 62.123 62.100 0.083 0.000 0.982 18 T CB -0.306 68.592 68.868 0.050 0.000 1.032 18 T HN 0.170 nan 8.240 nan 0.000 0.581 19 I N 2.206 122.805 120.570 0.048 0.000 2.897 19 I HA 0.393 4.563 4.170 -0.001 0.000 0.299 19 I C -0.919 175.163 176.117 -0.059 0.000 1.527 19 I CA -0.768 60.487 61.300 -0.075 0.000 0.979 19 I CB 2.270 40.097 38.000 -0.288 0.000 1.360 19 I HN 0.496 nan 8.210 nan 0.000 0.495 20 T N 3.492 117.979 114.554 -0.110 0.000 2.749 20 T HA 0.636 4.986 4.350 -0.001 0.000 0.287 20 T C -2.538 171.897 174.700 -0.442 0.000 0.970 20 T CA -1.517 60.488 62.100 -0.158 0.000 0.980 20 T CB 1.085 69.919 68.868 -0.057 0.000 0.924 20 T HN 0.352 nan 8.240 nan 0.000 0.456 21 P HA 0.235 nan 4.420 nan 0.000 0.274 21 P C -1.121 175.665 177.300 -0.857 0.000 1.237 21 P CA -0.570 61.920 63.100 -1.017 0.000 0.793 21 P CB 0.419 31.294 31.700 -1.374 0.000 0.977 22 Y N 0.353 120.176 120.300 -0.796 0.000 2.341 22 Y HA 0.343 4.893 4.550 -0.001 0.000 0.340 22 Y C 0.646 175.885 175.900 -1.102 0.000 0.997 22 Y CA -0.429 57.133 58.100 -0.897 0.000 1.149 22 Y CB 0.483 38.537 38.460 -0.677 0.000 1.171 22 Y HN 0.259 nan 8.280 nan 0.000 0.494 23 D N 3.477 123.309 120.400 -0.947 0.000 2.389 23 D HA 0.225 4.864 4.640 -0.001 0.000 0.256 23 D C -1.875 174.058 176.300 -0.612 0.000 1.239 23 D CA -0.502 53.141 54.000 -0.594 0.000 0.925 23 D CB 0.015 40.649 40.800 -0.276 0.000 1.145 23 D HN 0.250 nan 8.370 nan 0.000 0.542 24 Y N 1.496 121.616 120.300 -0.300 0.000 2.341 24 Y HA 0.449 4.998 4.550 -0.001 0.000 0.338 24 Y C 0.510 176.267 175.900 -0.240 0.000 0.965 24 Y CA -0.890 56.876 58.100 -0.556 0.000 1.108 24 Y CB 1.627 39.737 38.460 -0.584 0.000 1.180 24 Y HN -0.058 nan 8.280 nan 0.000 0.458 25 K N 1.288 121.707 120.400 0.031 0.000 2.138 25 K HA 0.328 4.648 4.320 -0.001 0.000 0.263 25 K C -0.837 175.903 176.600 0.233 0.000 0.965 25 K CA -0.858 55.519 56.287 0.149 0.000 0.868 25 K CB 0.883 33.470 32.500 0.145 0.000 1.083 25 K HN 0.636 nan 8.250 nan 0.000 0.443 26 D N 1.278 121.777 120.400 0.166 0.000 3.082 26 D HA -0.170 4.470 4.640 -0.001 0.000 0.234 26 D C -1.412 174.947 176.300 0.099 0.000 1.159 26 D CA 0.368 54.469 54.000 0.169 0.000 0.875 26 D CB -0.720 40.202 40.800 0.203 0.000 0.946 26 D HN 0.436 nan 8.370 nan 0.000 0.411 27 C N 2.303 121.608 119.300 0.009 0.000 2.529 27 C HA 0.656 5.116 4.460 -0.001 0.000 0.329 27 C C 0.791 175.628 174.990 -0.255 0.000 1.194 27 C CA -0.950 58.020 59.018 -0.081 0.000 1.779 27 C CB 1.793 29.521 27.740 -0.020 0.000 2.322 27 C HN 0.454 nan 8.230 nan 0.000 0.500 28 R N 1.051 121.363 120.500 -0.314 0.000 2.404 28 R HA 0.549 4.888 4.340 -0.001 0.000 0.291 28 R C -1.006 175.187 176.300 -0.178 0.000 1.025 28 R CA -0.298 55.603 56.100 -0.330 0.000 0.991 28 R CB 0.907 31.034 30.300 -0.288 0.000 1.053 28 R HN 0.634 nan 8.270 nan 0.000 0.479 29 V N 5.372 125.207 119.914 -0.132 0.000 2.470 29 V HA -0.018 4.102 4.120 -0.001 0.000 0.276 29 V C 0.960 177.000 176.094 -0.090 0.000 1.040 29 V CA -0.128 62.098 62.300 -0.123 0.000 1.008 29 V CB 1.120 32.903 31.823 -0.067 0.000 0.990 29 V HN 0.814 nan 8.190 nan 0.000 0.477 30 N N 4.197 122.808 118.700 -0.150 0.000 2.173 30 N HA 0.073 4.812 4.740 -0.001 0.000 0.184 30 N C 0.026 175.612 175.510 0.127 0.000 1.025 30 N CA 1.271 54.301 53.050 -0.033 0.000 0.852 30 N CB 0.101 38.547 38.487 -0.068 0.000 0.998 30 N HN 0.746 nan 8.380 nan 0.000 0.427 31 F N -3.216 116.712 119.950 -0.037 0.000 2.878 31 F HA 0.499 5.025 4.527 -0.000 0.000 0.322 31 F C -1.298 174.496 175.800 -0.011 0.000 1.154 31 F CA -1.340 56.647 58.000 -0.021 0.000 0.896 31 F CB 0.636 39.616 39.000 -0.035 0.000 1.313 31 F HN -0.409 nan 8.300 nan 0.000 0.451 32 S N 0.341 116.182 115.700 0.235 0.000 2.549 32 S HA 0.801 5.271 4.470 -0.001 0.000 0.297 32 S C -0.232 174.521 174.600 0.255 0.000 1.115 32 S CA -0.104 58.186 58.200 0.150 0.000 1.059 32 S CB 1.844 65.120 63.200 0.125 0.000 1.046 32 S HN 0.995 nan 8.310 nan 0.000 0.506 33 T N -1.935 112.722 114.554 0.172 0.000 2.768 33 T HA 0.393 4.743 4.350 -0.001 0.000 0.268 33 T C 1.603 176.339 174.700 0.059 0.000 0.969 33 T CA 0.060 62.252 62.100 0.153 0.000 1.008 33 T CB 0.025 68.995 68.868 0.169 0.000 1.371 33 T HN 0.541 nan 8.240 nan 0.000 0.587 34 T N -1.050 113.477 114.554 -0.046 0.000 2.788 34 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 34 T C 1.187 175.658 174.700 -0.382 0.000 1.044 34 T CA 1.238 63.170 62.100 -0.280 0.000 1.139 34 T CB -0.567 67.988 68.868 -0.522 0.000 0.867 34 T HN 0.793 nan 8.240 nan 0.000 0.454 35 H N 0.741 119.902 119.070 0.152 0.000 3.233 35 H HA 0.340 4.895 4.556 -0.001 0.000 0.263 35 H C 0.758 176.177 175.328 0.153 0.000 1.168 35 H CA 0.420 56.565 56.048 0.162 0.000 1.159 35 H CB 0.633 30.485 29.762 0.150 0.000 1.593 35 H HN 0.595 nan 8.280 nan 0.000 0.580 36 T N -1.073 113.600 114.554 0.199 0.000 2.838 36 T HA 0.559 4.908 4.350 -0.001 0.000 0.292 36 T C -0.955 173.779 174.700 0.056 0.000 1.113 36 T CA -0.855 61.329 62.100 0.140 0.000 1.008 36 T CB 2.385 71.333 68.868 0.132 0.000 1.259 36 T HN -0.088 nan 8.240 nan 0.000 0.520 37 L N 2.273 123.489 121.223 -0.012 0.000 2.346 37 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 37 L C -0.212 176.519 176.870 -0.232 0.000 1.006 37 L CA -0.639 54.133 54.840 -0.114 0.000 0.817 37 L CB 1.769 43.763 42.059 -0.109 0.000 1.272 37 L HN 0.838 nan 8.230 nan 0.000 0.421 38 N N 4.395 122.816 118.700 -0.466 0.000 2.444 38 N HA 0.461 5.201 4.740 -0.001 0.000 0.262 38 N C -1.323 173.924 175.510 -0.439 0.000 0.974 38 N CA -0.271 52.426 53.050 -0.589 0.000 0.933 38 N CB 1.028 38.710 38.487 -1.341 0.000 1.137 38 N HN 0.471 nan 8.380 nan 0.000 0.498 39 I N 1.593 122.020 120.570 -0.238 0.000 2.474 39 I HA 0.139 4.309 4.170 -0.001 0.000 0.294 39 I C 0.000 176.052 176.117 -0.109 0.000 1.005 39 I CA -0.857 60.338 61.300 -0.175 0.000 1.113 39 I CB 1.748 39.656 38.000 -0.152 0.000 1.289 39 I HN 0.390 nan 8.210 nan 0.000 0.436 40 D N 3.630 123.966 120.400 -0.106 0.000 2.338 40 D HA 0.110 4.749 4.640 -0.001 0.000 0.255 40 D C 0.666 176.915 176.300 -0.086 0.000 1.237 40 D CA 0.058 54.016 54.000 -0.071 0.000 0.883 40 D CB 0.799 41.556 40.800 -0.072 0.000 1.087 40 D HN 0.648 nan 8.370 nan 0.000 0.485 41 T N 0.203 114.697 114.554 -0.099 0.000 3.200 41 T HA 0.083 4.433 4.350 -0.001 0.000 0.284 41 T C 1.322 175.943 174.700 -0.131 0.000 1.009 41 T CA -0.298 61.694 62.100 -0.181 0.000 0.907 41 T CB 0.000 68.583 68.868 -0.475 0.000 1.120 41 T HN 0.321 nan 8.240 nan 0.000 0.534 42 Q N 2.032 121.790 119.800 -0.070 0.000 2.152 42 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 42 Q C 2.190 178.110 176.000 -0.133 0.000 0.985 42 Q CA 1.991 57.763 55.803 -0.053 0.000 0.863 42 Q CB -0.336 28.390 28.738 -0.019 0.000 0.904 42 Q HN 0.803 nan 8.270 nan 0.000 0.422 43 K N -0.641 119.629 120.400 -0.217 0.000 2.209 43 K HA -0.176 4.144 4.320 -0.001 0.000 0.204 43 K C 1.057 177.387 176.600 -0.451 0.000 1.048 43 K CA 1.558 57.633 56.287 -0.352 0.000 0.940 43 K CB -0.116 32.103 32.500 -0.468 0.000 0.729 43 K HN 0.216 nan 8.250 nan 0.000 0.451 44 Y N 0.180 120.362 120.300 -0.198 0.000 2.396 44 Y HA 0.240 4.790 4.550 -0.001 0.000 0.292 44 Y C 2.088 177.844 175.900 -0.240 0.000 1.128 44 Y CA 0.040 58.022 58.100 -0.197 0.000 1.194 44 Y CB 0.465 38.752 38.460 -0.289 0.000 1.124 44 Y HN -0.101 nan 8.280 nan 0.000 0.543 45 R N 0.109 120.494 120.500 -0.191 0.000 2.365 45 R HA 0.374 4.713 4.340 -0.001 0.000 0.223 45 R C 0.429 176.426 176.300 -0.505 0.000 0.899 45 R CA 0.733 56.586 56.100 -0.411 0.000 1.059 45 R CB 0.621 30.553 30.300 -0.612 0.000 1.086 45 R HN 0.448 nan 8.270 nan 0.000 0.522 46 G N 1.425 110.093 108.800 -0.221 0.000 2.525 46 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.685 46 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.685 46 G C -1.021 173.940 174.900 0.102 0.000 1.290 46 G CA -0.885 44.160 45.100 -0.092 0.000 0.915 46 G HN 0.027 nan 8.290 nan 0.000 0.548 47 K N 0.714 121.187 120.400 0.120 0.000 2.511 47 K HA 0.177 4.497 4.320 -0.001 0.000 0.280 47 K C 0.595 177.304 176.600 0.181 0.000 1.008 47 K CA 1.282 57.643 56.287 0.123 0.000 1.050 47 K CB -0.027 32.519 32.500 0.076 0.000 0.889 47 K HN 0.639 nan 8.250 nan 0.000 0.484 48 D N 1.400 121.865 120.400 0.109 0.000 2.978 48 D HA -0.244 4.395 4.640 -0.001 0.000 0.205 48 D C -0.586 175.754 176.300 0.068 0.000 1.093 48 D CA 1.132 55.176 54.000 0.074 0.000 1.006 48 D CB -1.494 39.320 40.800 0.024 0.000 1.116 48 D HN 0.467 nan 8.370 nan 0.000 0.419 49 Y N 0.140 120.448 120.300 0.013 0.000 2.336 49 Y HA 0.360 4.910 4.550 -0.001 0.000 0.331 49 Y C 0.838 176.728 175.900 -0.016 0.000 1.211 49 Y CA 0.014 58.076 58.100 -0.062 0.000 1.346 49 Y CB 0.573 38.933 38.460 -0.166 0.000 1.271 49 Y HN 0.062 nan 8.280 nan 0.000 0.538 50 Y N 0.289 120.527 120.300 -0.103 0.000 2.625 50 Y HA 0.689 5.238 4.550 -0.001 0.000 0.338 50 Y C -1.762 173.990 175.900 -0.247 0.000 1.123 50 Y CA -1.776 56.216 58.100 -0.180 0.000 1.046 50 Y CB 0.879 39.220 38.460 -0.199 0.000 1.299 50 Y HN 0.296 nan 8.280 nan 0.000 0.464 51 I N 2.228 122.718 120.570 -0.133 0.000 2.460 51 I HA 0.402 4.571 4.170 -0.001 0.000 0.298 51 I C -0.544 175.489 176.117 -0.140 0.000 0.989 51 I CA -0.396 60.772 61.300 -0.221 0.000 1.173 51 I CB 1.979 39.904 38.000 -0.125 0.000 1.338 51 I HN 0.786 nan 8.210 nan 0.000 0.456 52 S N 4.721 120.248 115.700 -0.288 0.000 2.640 52 S HA 0.358 4.828 4.470 -0.001 0.000 0.320 52 S C -0.586 173.952 174.600 -0.104 0.000 1.097 52 S CA -0.357 57.708 58.200 -0.225 0.000 1.092 52 S CB 0.879 63.790 63.200 -0.482 0.000 0.988 52 S HN 0.602 nan 8.310 nan 0.000 0.470 53 S N 3.890 119.569 115.700 -0.034 0.000 2.448 53 S HA 0.344 4.814 4.470 -0.001 0.000 0.320 53 S C -0.455 174.205 174.600 0.100 0.000 1.071 53 S CA -0.621 57.601 58.200 0.038 0.000 1.113 53 S CB 0.680 63.881 63.200 0.003 0.000 0.972 53 S HN 0.862 nan 8.310 nan 0.000 0.465 54 E N 5.688 125.978 120.200 0.151 0.000 2.229 54 E HA 0.507 4.856 4.350 -0.001 0.000 0.283 54 E C -0.195 176.569 176.600 0.273 0.000 1.030 54 E CA -0.330 56.197 56.400 0.212 0.000 0.836 54 E CB 0.513 30.325 29.700 0.187 0.000 1.068 54 E HN 0.786 nan 8.360 nan 0.000 0.401 55 M N 1.539 121.288 119.600 0.250 0.000 2.664 55 M HA 0.427 4.906 4.480 -0.001 0.000 0.279 55 M C -0.236 176.201 176.300 0.229 0.000 1.275 55 M CA -1.204 54.237 55.300 0.236 0.000 0.829 55 M CB 1.539 34.261 32.600 0.202 0.000 1.727 55 M HN 0.367 nan 8.290 nan 0.000 0.459 56 S N 0.160 115.976 115.700 0.192 0.000 2.584 56 S HA 0.078 4.548 4.470 -0.001 0.000 0.270 56 S C 0.652 175.381 174.600 0.215 0.000 1.346 56 S CA -0.183 58.132 58.200 0.193 0.000 1.018 56 S CB 0.446 63.729 63.200 0.138 0.000 0.899 56 S HN 0.787 nan 8.310 nan 0.000 0.542 57 Y N 2.322 122.696 120.300 0.123 0.000 2.081 57 Y HA -0.171 4.379 4.550 -0.000 0.000 0.280 57 Y C 2.102 178.047 175.900 0.076 0.000 1.163 57 Y CA 2.573 60.734 58.100 0.101 0.000 1.135 57 Y CB -0.890 37.620 38.460 0.084 0.000 0.970 57 Y HN 0.861 nan 8.280 nan 0.000 0.498 58 E N 0.245 120.452 120.200 0.011 0.000 2.118 58 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 58 E C 2.359 178.890 176.600 -0.115 0.000 0.992 58 E CA 1.478 57.824 56.400 -0.090 0.000 0.804 58 E CB -0.707 29.006 29.700 0.022 0.000 0.741 58 E HN 0.548 nan 8.360 nan 0.000 0.458 59 A N 1.001 123.808 122.820 -0.022 0.000 1.873 59 A HA -0.187 4.132 4.320 -0.001 0.000 0.215 59 A C 2.353 179.961 177.584 0.040 0.000 1.186 59 A CA 1.962 54.016 52.037 0.028 0.000 0.616 59 A CB -0.951 18.118 19.000 0.115 0.000 0.823 59 A HN 0.344 nan 8.150 nan 0.000 0.442 60 S N -0.609 115.118 115.700 0.045 0.000 2.383 60 S HA -0.237 4.233 4.470 -0.001 0.000 0.229 60 S C 1.709 176.298 174.600 -0.018 0.000 1.030 60 S CA 1.458 59.714 58.200 0.092 0.000 1.002 60 S CB -0.538 62.705 63.200 0.072 0.000 0.829 60 S HN 0.510 nan 8.310 nan 0.000 0.467 61 Q N 1.225 120.885 119.800 -0.233 0.000 2.508 61 Q HA 0.108 4.447 4.340 -0.001 0.000 0.214 61 Q C 1.573 177.451 176.000 -0.204 0.000 0.979 61 Q CA 0.846 56.495 55.803 -0.256 0.000 0.911 61 Q CB -0.363 28.119 28.738 -0.426 0.000 0.969 61 Q HN 0.691 nan 8.270 nan 0.000 0.504 62 K N -0.658 119.566 120.400 -0.292 0.000 2.459 62 K HA 0.078 4.398 4.320 -0.001 0.000 0.193 62 K C -0.338 175.862 176.600 -0.666 0.000 1.030 62 K CA 0.170 56.151 56.287 -0.511 0.000 1.026 62 K CB 0.399 32.444 32.500 -0.758 0.000 0.809 62 K HN -0.002 nan 8.250 nan 0.000 0.504 63 F N 1.063 120.998 119.950 -0.024 0.000 2.551 63 F HA 0.332 4.858 4.527 -0.001 0.000 0.316 63 F C 0.133 175.931 175.800 -0.003 0.000 1.089 63 F CA -1.277 56.720 58.000 -0.006 0.000 0.915 63 F CB 1.440 40.438 39.000 -0.004 0.000 1.186 63 F HN -0.286 nan 8.300 nan 0.000 0.456 64 K N 2.221 122.743 120.400 0.203 0.000 2.444 64 K HA 0.518 4.837 4.320 -0.001 0.000 0.252 64 K C -0.716 175.952 176.600 0.113 0.000 0.993 64 K CA -0.910 55.451 56.287 0.124 0.000 0.847 64 K CB 1.747 34.295 32.500 0.080 0.000 1.340 64 K HN 0.734 nan 8.250 nan 0.000 0.446 65 R N 0.970 121.526 120.500 0.093 0.000 2.500 65 R HA -0.122 4.218 4.340 -0.001 0.000 0.281 65 R C -0.530 175.818 176.300 0.081 0.000 0.953 65 R CA 1.778 57.928 56.100 0.083 0.000 1.108 65 R CB -0.119 30.234 30.300 0.089 0.000 0.901 65 R HN 0.805 nan 8.270 nan 0.000 0.410 66 D N 0.393 120.833 120.400 0.066 0.000 2.876 66 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 66 D C -0.667 175.724 176.300 0.151 0.000 1.014 66 D CA 1.286 55.339 54.000 0.088 0.000 1.012 66 D CB -0.617 40.241 40.800 0.097 0.000 1.080 66 D HN 0.584 nan 8.370 nan 0.000 0.438 67 D N 0.238 120.721 120.400 0.138 0.000 2.382 67 D HA 0.102 4.742 4.640 -0.001 0.000 0.240 67 D C 0.618 177.023 176.300 0.176 0.000 1.146 67 D CA 0.564 54.684 54.000 0.200 0.000 0.897 67 D CB 0.394 41.332 40.800 0.229 0.000 1.197 67 D HN 0.258 nan 8.370 nan 0.000 0.432 68 H N 0.281 119.391 119.070 0.067 0.000 2.467 68 H HA 0.475 5.031 4.556 -0.001 0.000 0.326 68 H C -0.506 174.854 175.328 0.054 0.000 1.094 68 H CA -0.611 55.467 56.048 0.050 0.000 1.253 68 H CB 1.683 31.476 29.762 0.051 0.000 1.439 68 H HN 0.003 nan 8.280 nan 0.000 0.479 69 V N 3.534 123.481 119.914 0.054 0.000 3.078 69 V HA 0.131 4.251 4.120 -0.001 0.000 0.311 69 V C -0.782 175.325 176.094 0.021 0.000 1.138 69 V CA -0.824 61.482 62.300 0.010 0.000 1.007 69 V CB 2.866 34.595 31.823 -0.157 0.000 1.045 69 V HN 0.774 nan 8.190 nan 0.000 0.432 70 D N 1.303 121.721 120.400 0.029 0.000 2.198 70 D HA 0.632 5.271 4.640 -0.001 0.000 0.247 70 D C -0.958 175.355 176.300 0.022 0.000 1.010 70 D CA -0.054 53.975 54.000 0.048 0.000 0.880 70 D CB 2.296 43.137 40.800 0.069 0.000 1.209 70 D HN 0.223 nan 8.370 nan 0.000 0.451 71 V N 2.166 122.101 119.914 0.035 0.000 2.540 71 V HA 0.486 4.606 4.120 -0.001 0.000 0.302 71 V C -0.971 175.124 176.094 0.003 0.000 1.035 71 V CA -0.818 61.492 62.300 0.017 0.000 0.873 71 V CB 1.721 33.574 31.823 0.050 0.000 0.992 71 V HN 0.419 nan 8.190 nan 0.000 0.428 72 F N 3.564 123.443 119.950 -0.118 0.000 2.828 72 F HA 0.797 5.324 4.527 -0.000 0.000 0.355 72 F C 0.148 175.826 175.800 -0.204 0.000 1.200 72 F CA -0.149 57.743 58.000 -0.180 0.000 1.062 72 F CB 1.473 40.375 39.000 -0.162 0.000 1.351 72 F HN 0.655 nan 8.300 nan 0.000 0.504 73 G N 4.754 113.242 108.800 -0.520 0.000 2.684 73 G HA2 0.619 4.578 3.960 -0.001 0.000 0.290 73 G HA3 0.619 4.578 3.960 -0.001 0.000 0.290 73 G C -2.219 172.329 174.900 -0.586 0.000 1.425 73 G CA -0.924 43.953 45.100 -0.372 0.000 0.822 73 G HN 0.509 nan 8.290 nan 0.000 0.482 74 L N 1.218 122.114 121.223 -0.545 0.000 2.305 74 L HA 0.475 4.815 4.340 -0.001 0.000 0.284 74 L C 0.042 176.732 176.870 -0.300 0.000 1.013 74 L CA -0.932 53.475 54.840 -0.722 0.000 0.819 74 L CB 1.450 42.812 42.059 -1.161 0.000 1.227 74 L HN 0.663 nan 8.230 nan 0.000 0.417 75 F N 1.661 121.493 119.950 -0.197 0.000 2.545 75 F HA 0.164 4.690 4.527 -0.000 0.000 0.348 75 F C 0.715 176.696 175.800 0.302 0.000 1.163 75 F CA -0.586 57.465 58.000 0.086 0.000 1.331 75 F CB -0.022 39.018 39.000 0.067 0.000 1.138 75 F HN 0.511 nan 8.300 nan 0.000 0.602 76 Y N 0.663 121.248 120.300 0.476 0.000 2.500 76 Y HA 0.621 5.171 4.550 -0.001 0.000 0.246 76 Y C -0.557 175.545 175.900 0.338 0.000 1.146 76 Y CA -1.060 57.253 58.100 0.355 0.000 1.230 76 Y CB -0.268 38.379 38.460 0.312 0.000 1.214 76 Y HN 0.378 nan 8.280 nan 0.000 0.526 77 I N 1.743 122.347 120.570 0.057 0.000 2.730 77 I HA 0.455 4.624 4.170 -0.001 0.000 0.298 77 I C -1.012 175.086 176.117 -0.032 0.000 1.089 77 I CA -1.133 60.127 61.300 -0.067 0.000 1.041 77 I CB 2.744 40.521 38.000 -0.371 0.000 1.235 77 I HN -0.025 nan 8.210 nan 0.000 0.423 78 L N 3.539 124.727 121.223 -0.058 0.000 2.319 78 L HA 0.495 4.835 4.340 -0.001 0.000 0.267 78 L C 0.102 176.914 176.870 -0.096 0.000 1.011 78 L CA -0.743 53.999 54.840 -0.162 0.000 0.818 78 L CB 1.328 43.342 42.059 -0.075 0.000 1.316 78 L HN 0.701 nan 8.230 nan 0.000 0.432 79 N N 1.138 119.779 118.700 -0.098 0.000 2.641 79 N HA -0.191 4.549 4.740 -0.001 0.000 0.267 79 N C -0.407 175.109 175.510 0.010 0.000 1.087 79 N CA 0.859 53.887 53.050 -0.037 0.000 0.731 79 N CB -0.553 37.923 38.487 -0.018 0.000 0.886 79 N HN 0.707 nan 8.380 nan 0.000 0.547 80 S N 0.200 115.914 115.700 0.022 0.000 2.668 80 S HA 0.358 4.828 4.470 -0.001 0.000 0.244 80 S C 0.497 175.205 174.600 0.179 0.000 1.140 80 S CA 0.162 58.411 58.200 0.081 0.000 1.134 80 S CB 0.405 63.607 63.200 0.003 0.000 0.954 80 S HN 0.625 nan 8.310 nan 0.000 0.490 81 H N 1.636 120.671 119.070 -0.059 0.000 1.452 81 H HA -0.234 4.322 4.556 -0.001 0.000 0.090 81 H C 1.515 176.688 175.328 -0.259 0.000 0.692 81 H CA 2.171 58.160 56.048 -0.098 0.000 1.901 81 H CB -1.617 28.110 29.762 -0.058 0.000 2.257 81 H HN 0.604 nan 8.280 nan 0.000 0.961 82 T N -0.787 113.627 114.554 -0.234 0.000 3.144 82 T HA 0.414 4.764 4.350 -0.001 0.000 0.249 82 T C 0.933 175.040 174.700 -0.989 0.000 1.089 82 T CA 0.483 62.017 62.100 -0.944 0.000 0.989 82 T CB -0.109 68.303 68.868 -0.760 0.000 0.992 82 T HN 0.760 nan 8.240 nan 0.000 0.540 83 G N 0.303 108.648 108.800 -0.758 0.000 2.432 83 G HA2 0.631 4.590 3.960 -0.001 0.000 0.331 83 G HA3 0.631 4.590 3.960 -0.001 0.000 0.331 83 G C -1.295 173.270 174.900 -0.557 0.000 1.170 83 G CA -0.814 43.511 45.100 -1.292 0.000 0.943 83 G HN 0.355 nan 8.290 nan 0.000 0.483 84 E N 0.097 119.890 120.200 -0.679 0.000 2.218 84 E HA 0.286 4.636 4.350 -0.001 0.000 0.263 84 E C -1.557 174.846 176.600 -0.328 0.000 0.879 84 E CA -0.467 55.734 56.400 -0.332 0.000 0.762 84 E CB 2.166 31.523 29.700 -0.573 0.000 1.166 84 E HN 0.467 nan 8.360 nan 0.000 0.415 85 Y N 3.266 123.520 120.300 -0.076 0.000 2.335 85 Y HA 0.445 4.994 4.550 -0.001 0.000 0.339 85 Y C 0.447 176.359 175.900 0.020 0.000 0.987 85 Y CA -0.692 57.350 58.100 -0.096 0.000 1.140 85 Y CB 0.701 38.961 38.460 -0.334 0.000 1.173 85 Y HN 0.432 nan 8.280 nan 0.000 0.486 86 I N -1.328 119.365 120.570 0.206 0.000 3.343 86 I HA 0.663 4.833 4.170 -0.001 0.000 0.315 86 I C -1.942 174.265 176.117 0.151 0.000 1.153 86 I CA -1.491 59.961 61.300 0.253 0.000 0.952 86 I CB 2.568 40.680 38.000 0.187 0.000 1.287 86 I HN 0.233 nan 8.210 nan 0.000 0.472 87 Y N 1.320 121.808 120.300 0.313 0.000 2.377 87 Y HA 0.661 5.210 4.550 -0.001 0.000 0.339 87 Y C 1.107 177.116 175.900 0.182 0.000 1.011 87 Y CA 0.604 58.853 58.100 0.247 0.000 1.093 87 Y CB 1.489 40.108 38.460 0.266 0.000 1.201 87 Y HN 1.055 nan 8.280 nan 0.000 0.455 88 G N 2.051 111.038 108.800 0.311 0.000 2.652 88 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.318 88 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.318 88 G C 1.062 176.036 174.900 0.123 0.000 1.295 88 G CA 0.583 45.807 45.100 0.207 0.000 0.999 88 G HN 1.958 nan 8.290 nan 0.000 0.548 89 G N -2.317 106.541 108.800 0.097 0.000 2.143 89 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.248 89 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.248 89 G C 0.224 175.148 174.900 0.041 0.000 0.991 89 G CA 0.810 45.944 45.100 0.057 0.000 0.689 89 G HN 1.499 nan 8.290 nan 0.000 0.522 90 I N 1.812 122.395 120.570 0.021 0.000 2.378 90 I HA 0.590 4.759 4.170 -0.001 0.000 0.291 90 I C 0.621 176.756 176.117 0.029 0.000 0.992 90 I CA -0.281 60.973 61.300 -0.077 0.000 1.154 90 I CB 0.986 38.797 38.000 -0.315 0.000 1.315 90 I HN 0.287 nan 8.210 nan 0.000 0.448 91 T N 3.569 118.150 114.554 0.045 0.000 2.906 91 T HA 0.616 4.966 4.350 -0.001 0.000 0.295 91 T C -2.979 171.828 174.700 0.177 0.000 1.075 91 T CA -2.351 59.855 62.100 0.176 0.000 1.005 91 T CB 1.978 70.920 68.868 0.124 0.000 1.136 91 T HN 0.140 nan 8.240 nan 0.000 0.498 92 P HA 0.329 nan 4.420 nan 0.000 0.265 92 P C -0.200 177.190 177.300 0.149 0.000 1.193 92 P CA -0.133 63.109 63.100 0.236 0.000 0.765 92 P CB 0.043 31.862 31.700 0.197 0.000 0.823 93 A N 3.139 126.045 122.820 0.144 0.000 2.567 93 A HA 0.008 4.328 4.320 -0.001 0.000 0.240 93 A C 0.538 178.184 177.584 0.103 0.000 1.053 93 A CA 0.280 52.392 52.037 0.125 0.000 0.755 93 A CB -0.444 18.654 19.000 0.162 0.000 0.978 93 A HN 0.517 nan 8.150 nan 0.000 0.507 94 Q N 2.229 122.082 119.800 0.089 0.000 2.293 94 Q HA 0.148 4.487 4.340 -0.001 0.000 0.263 94 Q C 0.517 176.558 176.000 0.068 0.000 1.002 94 Q CA 0.201 56.049 55.803 0.075 0.000 0.910 94 Q CB 0.488 29.267 28.738 0.069 0.000 1.185 94 Q HN 0.747 nan 8.270 nan 0.000 0.401 95 N N 2.676 121.410 118.700 0.056 0.000 2.245 95 N HA -0.031 4.708 4.740 -0.001 0.000 0.185 95 N C -0.237 175.295 175.510 0.036 0.000 1.036 95 N CA 0.784 53.860 53.050 0.044 0.000 0.857 95 N CB -0.110 38.396 38.487 0.032 0.000 1.015 95 N HN 0.760 nan 8.380 nan 0.000 0.436 96 N N 1.264 119.984 118.700 0.032 0.000 2.492 96 N HA 0.146 4.885 4.740 -0.001 0.000 0.289 96 N C -0.669 174.853 175.510 0.020 0.000 1.133 96 N CA -0.283 52.780 53.050 0.023 0.000 0.961 96 N CB 1.452 39.949 38.487 0.017 0.000 1.186 96 N HN -0.159 nan 8.380 nan 0.000 0.493 97 K N 0.152 120.558 120.400 0.011 0.000 2.414 97 K HA 0.314 4.634 4.320 -0.001 0.000 0.272 97 K C -0.503 176.085 176.600 -0.021 0.000 0.993 97 K CA -0.172 56.116 56.287 0.001 0.000 0.964 97 K CB 0.702 33.200 32.500 -0.003 0.000 0.925 97 K HN 0.366 nan 8.250 nan 0.000 0.487 98 V N 2.148 122.039 119.914 -0.039 0.000 3.120 98 V HA 0.351 4.471 4.120 -0.001 0.000 0.303 98 V C -1.553 174.442 176.094 -0.165 0.000 1.238 98 V CA -0.812 61.420 62.300 -0.114 0.000 1.008 98 V CB 2.503 34.282 31.823 -0.073 0.000 1.064 98 V HN 0.887 nan 8.190 nan 0.000 0.434 99 N N 2.375 120.879 118.700 -0.327 0.000 2.500 99 N HA 0.459 5.198 4.740 -0.001 0.000 0.291 99 N C -1.881 173.386 175.510 -0.404 0.000 1.092 99 N CA -0.501 52.397 53.050 -0.254 0.000 0.890 99 N CB 1.353 39.755 38.487 -0.142 0.000 1.466 99 N HN 0.745 nan 8.380 nan 0.000 0.507 100 H N 1.990 121.029 119.070 -0.052 0.000 2.646 100 H HA 0.248 4.804 4.556 -0.001 0.000 0.328 100 H C -0.576 174.713 175.328 -0.066 0.000 0.998 100 H CA -0.372 55.641 56.048 -0.058 0.000 1.225 100 H CB 1.817 31.523 29.762 -0.093 0.000 1.457 100 H HN 0.242 nan 8.280 nan 0.000 0.505 101 K N 4.047 124.484 120.400 0.062 0.000 2.262 101 K HA 0.322 4.642 4.320 -0.001 0.000 0.282 101 K C 0.102 176.738 176.600 0.060 0.000 1.066 101 K CA -0.408 55.898 56.287 0.033 0.000 0.901 101 K CB 1.278 33.788 32.500 0.017 0.000 1.089 101 K HN 0.328 nan 8.250 nan 0.000 0.476 102 L N 4.359 125.616 121.223 0.056 0.000 2.395 102 L HA 0.314 4.653 4.340 -0.001 0.000 0.269 102 L C 0.071 177.027 176.870 0.143 0.000 1.133 102 L CA -0.686 54.240 54.840 0.143 0.000 0.812 102 L CB 0.396 42.561 42.059 0.176 0.000 1.125 102 L HN 0.410 nan 8.230 nan 0.000 0.452 103 L N 1.991 123.306 121.223 0.154 0.000 2.307 103 L HA 0.719 5.058 4.340 -0.001 0.000 0.282 103 L C 0.373 177.040 176.870 -0.339 0.000 1.051 103 L CA -0.247 54.570 54.840 -0.038 0.000 0.804 103 L CB 1.508 43.570 42.059 0.005 0.000 1.197 103 L HN 0.753 nan 8.230 nan 0.000 0.431 104 G N 2.556 110.985 108.800 -0.619 0.000 2.677 104 G HA2 0.448 4.408 3.960 -0.001 0.000 0.291 104 G HA3 0.448 4.408 3.960 -0.001 0.000 0.291 104 G C -1.728 172.757 174.900 -0.691 0.000 1.435 104 G CA -0.594 43.741 45.100 -1.275 0.000 0.826 104 G HN 0.512 nan 8.290 nan 0.000 0.491 105 N N -0.221 118.116 118.700 -0.605 0.000 2.262 105 N HA 0.501 5.241 4.740 -0.001 0.000 0.295 105 N C -1.538 173.635 175.510 -0.562 0.000 1.161 105 N CA -0.587 52.142 53.050 -0.535 0.000 0.767 105 N CB 2.951 41.086 38.487 -0.586 0.000 1.499 105 N HN 0.417 nan 8.380 nan 0.000 0.476 106 L N 1.579 122.413 121.223 -0.649 0.000 2.356 106 L HA 0.541 4.880 4.340 -0.001 0.000 0.277 106 L C -1.495 174.938 176.870 -0.728 0.000 0.996 106 L CA -0.659 53.859 54.840 -0.538 0.000 0.822 106 L CB 0.718 42.567 42.059 -0.350 0.000 1.256 106 L HN 0.461 nan 8.230 nan 0.000 0.413 107 F N 5.810 125.583 119.950 -0.294 0.000 2.366 107 F HA 0.466 4.993 4.527 -0.001 0.000 0.366 107 F C 0.200 175.940 175.800 -0.099 0.000 1.096 107 F CA -0.379 57.501 58.000 -0.199 0.000 1.060 107 F CB 1.131 39.961 39.000 -0.283 0.000 1.282 107 F HN 0.201 nan 8.300 nan 0.000 0.450 108 I N 1.706 122.321 120.570 0.075 0.000 2.359 108 I HA 0.205 4.374 4.170 -0.001 0.000 0.294 108 I C 0.553 176.759 176.117 0.149 0.000 0.987 108 I CA -0.689 60.668 61.300 0.096 0.000 1.225 108 I CB 1.537 39.587 38.000 0.083 0.000 1.366 108 I HN 0.397 nan 8.210 nan 0.000 0.466 109 S N 4.154 119.951 115.700 0.163 0.000 2.702 109 S HA 0.044 4.514 4.470 -0.001 0.000 0.314 109 S C 1.164 175.829 174.600 0.109 0.000 1.244 109 S CA 1.182 59.462 58.200 0.133 0.000 1.058 109 S CB 0.010 63.280 63.200 0.118 0.000 0.783 109 S HN 1.119 nan 8.310 nan 0.000 0.503 110 G N 3.057 111.911 108.800 0.091 0.000 2.166 110 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.260 110 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.260 110 G C -0.068 174.875 174.900 0.073 0.000 0.986 110 G CA 0.558 45.701 45.100 0.071 0.000 0.683 110 G HN 0.676 nan 8.290 nan 0.000 0.527 111 E N -0.249 120.003 120.200 0.087 0.000 2.355 111 E HA 0.596 4.945 4.350 -0.001 0.000 0.261 111 E C 0.158 176.802 176.600 0.073 0.000 0.943 111 E CA -0.224 56.221 56.400 0.075 0.000 0.806 111 E CB 1.529 31.279 29.700 0.083 0.000 1.286 111 E HN 0.383 nan 8.360 nan 0.000 0.424 112 S N 0.250 115.981 115.700 0.051 0.000 2.610 112 S HA 0.182 4.651 4.470 -0.001 0.000 0.273 112 S C 0.262 174.863 174.600 0.002 0.000 1.274 112 S CA -0.912 57.312 58.200 0.040 0.000 1.023 112 S CB 0.735 63.950 63.200 0.024 0.000 0.962 112 S HN 0.332 nan 8.310 nan 0.000 0.523 113 Q N 1.098 120.888 119.800 -0.017 0.000 2.349 113 Q HA 0.070 4.409 4.340 -0.001 0.000 0.287 113 Q C -0.303 175.580 176.000 -0.194 0.000 1.044 113 Q CA 0.507 56.194 55.803 -0.193 0.000 0.918 113 Q CB 0.237 28.845 28.738 -0.218 0.000 1.242 113 Q HN 0.611 nan 8.270 nan 0.000 0.405 114 Q N 1.473 121.107 119.800 -0.277 0.000 2.312 114 Q HA 0.234 4.573 4.340 -0.001 0.000 0.263 114 Q C -0.610 175.255 176.000 -0.225 0.000 0.995 114 Q CA -0.637 55.063 55.803 -0.171 0.000 0.853 114 Q CB 1.446 30.132 28.738 -0.087 0.000 1.300 114 Q HN 0.415 nan 8.270 nan 0.000 0.448 115 N N 3.092 121.704 118.700 -0.147 0.000 2.422 115 N HA 0.146 4.885 4.740 -0.001 0.000 0.264 115 N C -0.589 174.849 175.510 -0.120 0.000 1.063 115 N CA 0.163 53.120 53.050 -0.155 0.000 0.959 115 N CB 0.714 39.136 38.487 -0.108 0.000 1.087 115 N HN 0.650 nan 8.380 nan 0.000 0.483 116 L N 2.736 123.856 121.223 -0.172 0.000 3.014 116 L HA 0.254 4.594 4.340 -0.001 0.000 0.263 116 L C 0.321 177.110 176.870 -0.135 0.000 1.207 116 L CA -0.335 54.423 54.840 -0.137 0.000 1.017 116 L CB -0.205 41.780 42.059 -0.122 0.000 1.360 116 L HN 0.442 nan 8.230 nan 0.000 0.560 117 N N 1.601 120.221 118.700 -0.133 0.000 2.407 117 N HA -0.057 4.682 4.740 -0.001 0.000 0.250 117 N C 0.219 175.698 175.510 -0.051 0.000 1.236 117 N CA 0.020 53.013 53.050 -0.095 0.000 0.879 117 N CB 0.185 38.623 38.487 -0.081 0.000 1.088 117 N HN 0.219 nan 8.380 nan 0.000 0.450 118 N N 0.242 118.928 118.700 -0.023 0.000 2.778 118 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 118 N C 0.098 175.593 175.510 -0.026 0.000 1.069 118 N CA 0.897 53.939 53.050 -0.014 0.000 0.831 118 N CB -0.520 37.959 38.487 -0.012 0.000 1.142 118 N HN 0.621 nan 8.380 nan 0.000 0.573 119 K N 0.420 120.784 120.400 -0.059 0.000 2.186 119 K HA 0.228 4.548 4.320 -0.001 0.000 0.202 119 K C 1.043 177.580 176.600 -0.105 0.000 1.052 119 K CA 0.571 56.795 56.287 -0.105 0.000 0.965 119 K CB 0.614 32.925 32.500 -0.315 0.000 0.746 119 K HN 0.367 nan 8.250 nan 0.000 0.457 120 I N 1.701 122.214 120.570 -0.096 0.000 2.378 120 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 120 I C -0.432 175.643 176.117 -0.070 0.000 0.992 120 I CA -0.602 60.634 61.300 -0.106 0.000 1.154 120 I CB 1.337 39.223 38.000 -0.189 0.000 1.315 120 I HN -0.180 nan 8.210 nan 0.000 0.448 121 I N 6.943 127.472 120.570 -0.070 0.000 2.509 121 I HA 0.466 4.636 4.170 -0.001 0.000 0.293 121 I C -0.630 175.443 176.117 -0.073 0.000 1.020 121 I CA -0.500 60.769 61.300 -0.052 0.000 1.088 121 I CB 1.782 39.765 38.000 -0.030 0.000 1.267 121 I HN 0.315 nan 8.210 nan 0.000 0.430 122 L N 5.255 126.446 121.223 -0.053 0.000 2.333 122 L HA 0.507 4.847 4.340 -0.001 0.000 0.269 122 L C 0.116 177.004 176.870 0.030 0.000 1.010 122 L CA -0.474 54.331 54.840 -0.060 0.000 0.818 122 L CB 1.911 43.896 42.059 -0.123 0.000 1.306 122 L HN 0.613 nan 8.230 nan 0.000 0.430 123 E N 1.278 121.486 120.200 0.013 0.000 2.789 123 E HA 0.233 4.583 4.350 -0.001 0.000 0.208 123 E C -1.014 175.623 176.600 0.062 0.000 0.988 123 E CA -0.075 56.345 56.400 0.033 0.000 1.092 123 E CB 0.849 30.553 29.700 0.007 0.000 1.066 123 E HN 0.392 nan 8.360 nan 0.000 0.465 124 K N -0.048 120.408 120.400 0.095 0.000 2.477 124 K HA 0.272 4.592 4.320 -0.001 0.000 0.255 124 K C -0.293 176.365 176.600 0.097 0.000 0.952 124 K CA -0.732 55.601 56.287 0.076 0.000 0.826 124 K CB 1.858 34.367 32.500 0.015 0.000 1.331 124 K HN -0.154 nan 8.250 nan 0.000 0.437 125 D N 0.650 121.107 120.400 0.095 0.000 2.271 125 D HA 0.076 4.716 4.640 -0.001 0.000 0.206 125 D C -0.026 176.260 176.300 -0.024 0.000 0.967 125 D CA 1.000 55.032 54.000 0.054 0.000 0.867 125 D CB 0.393 41.254 40.800 0.103 0.000 0.960 125 D HN 0.240 nan 8.370 nan 0.000 0.509 126 I N 0.917 121.492 120.570 0.010 0.000 2.418 126 I HA 0.188 4.358 4.170 -0.001 0.000 0.287 126 I C -0.399 175.726 176.117 0.014 0.000 1.008 126 I CA -0.712 60.599 61.300 0.018 0.000 1.104 126 I CB 2.226 40.258 38.000 0.053 0.000 1.264 126 I HN -0.372 nan 8.210 nan 0.000 0.438 127 V N 3.375 123.290 119.914 0.001 0.000 2.914 127 V HA 0.676 4.796 4.120 -0.001 0.000 0.314 127 V C 0.124 176.252 176.094 0.057 0.000 1.084 127 V CA -0.883 61.407 62.300 -0.017 0.000 0.963 127 V CB 2.229 33.985 31.823 -0.112 0.000 1.025 127 V HN 0.775 nan 8.190 nan 0.000 0.432 128 T N -1.140 113.445 114.554 0.050 0.000 2.913 128 T HA 0.450 4.799 4.350 -0.001 0.000 0.287 128 T C 0.685 175.502 174.700 0.194 0.000 1.008 128 T CA -0.211 61.972 62.100 0.138 0.000 1.067 128 T CB 0.700 69.624 68.868 0.093 0.000 0.996 128 T HN 0.270 nan 8.240 nan 0.000 0.513 129 F N 0.555 120.510 119.950 0.010 0.000 2.216 129 F HA -0.001 4.526 4.527 -0.001 0.000 0.300 129 F C 2.730 178.525 175.800 -0.008 0.000 1.085 129 F CA 1.000 59.019 58.000 0.032 0.000 1.326 129 F CB -0.793 38.277 39.000 0.116 0.000 1.027 129 F HN 0.784 nan 8.300 nan 0.000 0.497 130 Q N 0.382 120.232 119.800 0.083 0.000 2.061 130 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 130 Q C 2.268 178.151 176.000 -0.195 0.000 0.984 130 Q CA 2.184 57.750 55.803 -0.395 0.000 0.846 130 Q CB -0.319 28.016 28.738 -0.672 0.000 0.902 130 Q HN 0.538 nan 8.270 nan 0.000 0.421 131 E N -0.058 120.043 120.200 -0.166 0.000 2.077 131 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 131 E C 1.996 178.396 176.600 -0.333 0.000 0.989 131 E CA 1.289 57.423 56.400 -0.443 0.000 0.800 131 E CB -0.124 29.142 29.700 -0.722 0.000 0.746 131 E HN 0.512 nan 8.360 nan 0.000 0.452 132 I N 1.119 121.534 120.570 -0.258 0.000 2.179 132 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 132 I C 2.365 178.340 176.117 -0.237 0.000 1.088 132 I CA 1.250 62.374 61.300 -0.293 0.000 1.357 132 I CB -0.376 37.418 38.000 -0.343 0.000 1.051 132 I HN 0.199 nan 8.210 nan 0.000 0.409 133 D N 1.017 121.348 120.400 -0.114 0.000 2.104 133 D HA -0.270 4.370 4.640 -0.001 0.000 0.194 133 D C 2.056 178.332 176.300 -0.040 0.000 0.994 133 D CA 1.506 55.487 54.000 -0.032 0.000 0.830 133 D CB -0.219 40.698 40.800 0.196 0.000 0.959 133 D HN 0.260 nan 8.370 nan 0.000 0.452 134 F N 1.343 121.249 119.950 -0.074 0.000 2.069 134 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 134 F C 2.210 177.974 175.800 -0.059 0.000 1.113 134 F CA 1.652 59.647 58.000 -0.008 0.000 1.214 134 F CB -0.204 38.861 39.000 0.109 0.000 0.978 134 F HN -0.128 nan 8.300 nan 0.000 0.474 135 K N 0.267 120.530 120.400 -0.227 0.000 2.103 135 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 135 K C 2.123 178.525 176.600 -0.331 0.000 1.048 135 K CA 1.998 58.096 56.287 -0.316 0.000 0.930 135 K CB -0.327 32.046 32.500 -0.212 0.000 0.716 135 K HN 0.377 nan 8.250 nan 0.000 0.444 136 I N 0.364 120.726 120.570 -0.346 0.000 2.233 136 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 136 I C 2.456 178.421 176.117 -0.254 0.000 1.093 136 I CA 1.019 62.115 61.300 -0.341 0.000 1.380 136 I CB -0.166 37.547 38.000 -0.479 0.000 1.067 136 I HN 0.115 nan 8.210 nan 0.000 0.413 137 R N 0.734 121.043 120.500 -0.319 0.000 2.091 137 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 137 R C 2.405 178.515 176.300 -0.317 0.000 1.136 137 R CA 1.372 57.269 56.100 -0.338 0.000 0.959 137 R CB -0.261 29.775 30.300 -0.440 0.000 0.856 137 R HN 0.248 nan 8.270 nan 0.000 0.437 138 K N -0.003 120.138 120.400 -0.431 0.000 2.057 138 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 138 K C 1.997 178.477 176.600 -0.200 0.000 1.049 138 K CA 1.405 57.469 56.287 -0.373 0.000 0.931 138 K CB -0.232 31.889 32.500 -0.631 0.000 0.714 138 K HN 0.163 nan 8.250 nan 0.000 0.440 139 Y N 1.624 121.778 120.300 -0.243 0.000 2.145 139 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 139 Y C 1.959 177.820 175.900 -0.066 0.000 1.145 139 Y CA 1.602 59.622 58.100 -0.133 0.000 1.148 139 Y CB -0.241 38.143 38.460 -0.127 0.000 0.981 139 Y HN -0.012 nan 8.280 nan 0.000 0.507 140 L N -0.750 120.462 121.223 -0.018 0.000 2.093 140 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 140 L C 2.511 179.318 176.870 -0.105 0.000 1.085 140 L CA 1.445 56.265 54.840 -0.033 0.000 0.755 140 L CB -0.473 41.487 42.059 -0.164 0.000 0.904 140 L HN 0.336 nan 8.230 nan 0.000 0.435 141 M N -0.551 118.940 119.600 -0.182 0.000 2.077 141 M HA -0.200 4.280 4.480 -0.001 0.000 0.261 141 M C 1.850 178.085 176.300 -0.108 0.000 1.070 141 M CA 1.638 56.850 55.300 -0.147 0.000 1.125 141 M CB -0.365 32.179 32.600 -0.092 0.000 1.339 141 M HN 0.148 nan 8.290 nan 0.000 0.409 142 D N 0.261 120.568 120.400 -0.155 0.000 2.097 142 D HA -0.126 4.514 4.640 -0.001 0.000 0.195 142 D C 1.614 177.772 176.300 -0.237 0.000 0.989 142 D CA 1.171 55.065 54.000 -0.176 0.000 0.827 142 D CB -0.387 40.287 40.800 -0.211 0.000 0.966 142 D HN 0.350 nan 8.370 nan 0.000 0.456 143 N N -0.971 117.521 118.700 -0.347 0.000 2.409 143 N HA -0.035 4.705 4.740 -0.001 0.000 0.174 143 N C 0.706 175.869 175.510 -0.579 0.000 1.037 143 N CA 0.443 53.200 53.050 -0.487 0.000 0.898 143 N CB 0.309 38.370 38.487 -0.710 0.000 1.010 143 N HN 0.299 nan 8.380 nan 0.000 0.445 144 Y N 0.494 120.707 120.300 -0.145 0.000 2.527 144 Y HA 0.308 4.858 4.550 -0.001 0.000 0.247 144 Y C 0.119 176.041 175.900 0.037 0.000 1.138 144 Y CA -0.502 57.580 58.100 -0.029 0.000 1.228 144 Y CB 0.492 38.920 38.460 -0.054 0.000 1.252 144 Y HN -0.243 nan 8.280 nan 0.000 0.531 145 K N 1.167 121.608 120.400 0.069 0.000 3.071 145 K HA -0.252 4.067 4.320 -0.001 0.000 0.262 145 K C 1.063 177.735 176.600 0.121 0.000 0.977 145 K CA 1.035 57.363 56.287 0.068 0.000 0.721 145 K CB -1.999 30.545 32.500 0.073 0.000 1.293 145 K HN 0.691 nan 8.250 nan 0.000 0.475 146 I N -3.774 116.808 120.570 0.021 0.000 2.502 146 I HA -0.279 3.890 4.170 -0.001 0.000 0.258 146 I C 1.276 177.439 176.117 0.077 0.000 1.172 146 I CA 1.434 62.754 61.300 0.033 0.000 1.430 146 I CB -0.375 37.431 38.000 -0.324 0.000 1.086 146 I HN 0.108 nan 8.210 nan 0.000 0.440 147 Y N 0.980 121.382 120.300 0.170 0.000 2.458 147 Y HA 0.326 4.875 4.550 -0.000 0.000 0.256 147 Y C 0.290 176.282 175.900 0.153 0.000 1.159 147 Y CA -1.513 56.682 58.100 0.159 0.000 1.261 147 Y CB -0.777 37.737 38.460 0.090 0.000 1.119 147 Y HN 0.146 nan 8.280 nan 0.000 0.524 148 D N -0.094 120.458 120.400 0.254 0.000 2.414 148 D HA 0.219 4.859 4.640 -0.001 0.000 0.242 148 D C 1.400 177.799 176.300 0.165 0.000 1.129 148 D CA 0.521 54.627 54.000 0.178 0.000 0.885 148 D CB 1.324 42.198 40.800 0.123 0.000 1.198 148 D HN 0.218 nan 8.370 nan 0.000 0.437 149 A N 1.894 124.790 122.820 0.128 0.000 1.948 149 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 149 A C 1.904 179.535 177.584 0.078 0.000 1.177 149 A CA 2.314 54.413 52.037 0.103 0.000 0.636 149 A CB -0.825 18.221 19.000 0.076 0.000 0.815 149 A HN 0.666 nan 8.150 nan 0.000 0.449 150 T N -1.827 112.765 114.554 0.062 0.000 3.129 150 T HA 0.201 4.551 4.350 -0.001 0.000 0.251 150 T C 0.920 175.624 174.700 0.007 0.000 1.117 150 T CA 0.653 62.770 62.100 0.030 0.000 1.034 150 T CB -0.801 68.080 68.868 0.021 0.000 0.968 150 T HN 0.662 nan 8.240 nan 0.000 0.526 151 S N 2.634 118.357 115.700 0.040 0.000 2.568 151 S HA 0.215 4.685 4.470 -0.001 0.000 0.282 151 S C -1.175 173.346 174.600 -0.132 0.000 1.338 151 S CA -0.915 57.276 58.200 -0.014 0.000 1.045 151 S CB 0.979 64.277 63.200 0.164 0.000 0.873 151 S HN 0.226 nan 8.310 nan 0.000 0.516 152 P HA 0.130 nan 4.420 nan 0.000 0.251 152 P C -0.519 176.560 177.300 -0.368 0.000 1.223 152 P CA 0.102 62.972 63.100 -0.383 0.000 0.796 152 P CB -0.134 31.292 31.700 -0.457 0.000 1.068 153 Y N -0.456 119.861 120.300 0.029 0.000 2.442 153 Y HA 0.116 4.665 4.550 -0.000 0.000 0.330 153 Y C 1.783 177.540 175.900 -0.237 0.000 1.129 153 Y CA -0.078 57.988 58.100 -0.057 0.000 1.365 153 Y CB 0.618 39.115 38.460 0.061 0.000 1.233 153 Y HN -0.325 nan 8.280 nan 0.000 0.529 154 V N 1.382 121.173 119.914 -0.207 0.000 3.556 154 V HA 0.186 4.306 4.120 -0.001 0.000 0.287 154 V C -0.144 175.631 176.094 -0.532 0.000 1.422 154 V CA 1.000 63.114 62.300 -0.310 0.000 1.038 154 V CB 0.141 31.884 31.823 -0.134 0.000 0.850 154 V HN 0.923 nan 8.190 nan 0.000 0.437 155 S N -1.727 113.564 115.700 -0.681 0.000 2.645 155 S HA 0.751 5.221 4.470 -0.001 0.000 0.268 155 S C -0.549 173.954 174.600 -0.161 0.000 1.110 155 S CA -0.016 57.887 58.200 -0.495 0.000 0.823 155 S CB 1.498 64.610 63.200 -0.147 0.000 1.091 155 S HN 1.202 nan 8.310 nan 0.000 0.466 156 G N 0.226 109.145 108.800 0.197 0.000 2.328 156 G HA2 0.601 4.561 3.960 -0.001 0.000 0.299 156 G HA3 0.601 4.561 3.960 -0.001 0.000 0.299 156 G C -1.691 173.398 174.900 0.315 0.000 1.435 156 G CA -0.259 45.017 45.100 0.292 0.000 0.865 156 G HN 1.404 nan 8.290 nan 0.000 0.601 157 R N -1.230 119.426 120.500 0.260 0.000 2.747 157 R HA 0.780 5.120 4.340 -0.001 0.000 0.272 157 R C -1.563 174.864 176.300 0.212 0.000 1.032 157 R CA -1.090 55.136 56.100 0.211 0.000 0.896 157 R CB 1.144 31.553 30.300 0.181 0.000 1.253 157 R HN 0.517 nan 8.270 nan 0.000 0.461 158 I N 0.657 121.322 120.570 0.158 0.000 2.441 158 I HA 0.359 4.529 4.170 -0.001 0.000 0.295 158 I C -0.453 175.774 176.117 0.183 0.000 0.994 158 I CA -0.786 60.600 61.300 0.143 0.000 1.144 158 I CB 2.195 40.216 38.000 0.035 0.000 1.314 158 I HN 0.530 nan 8.210 nan 0.000 0.445 159 E N 5.813 126.154 120.200 0.235 0.000 2.191 159 E HA 0.418 4.768 4.350 -0.001 0.000 0.263 159 E C -1.180 175.528 176.600 0.180 0.000 0.881 159 E CA -0.827 55.714 56.400 0.236 0.000 0.757 159 E CB 2.383 32.270 29.700 0.311 0.000 1.147 159 E HN 0.273 nan 8.360 nan 0.000 0.414 160 I N 2.596 123.218 120.570 0.087 0.000 2.312 160 I HA 0.266 4.436 4.170 -0.001 0.000 0.291 160 I C 0.736 176.727 176.117 -0.210 0.000 1.031 160 I CA -0.385 60.886 61.300 -0.048 0.000 1.293 160 I CB 0.804 38.742 38.000 -0.103 0.000 1.403 160 I HN 0.490 nan 8.210 nan 0.000 0.484 161 G N 4.956 113.420 108.800 -0.560 0.000 2.343 161 G HA2 0.604 4.563 3.960 -0.001 0.000 0.319 161 G HA3 0.604 4.563 3.960 -0.001 0.000 0.319 161 G C -0.036 174.455 174.900 -0.681 0.000 1.126 161 G CA -0.286 44.333 45.100 -0.803 0.000 0.889 161 G HN 0.611 nan 8.290 nan 0.000 0.457 162 T N -0.502 113.784 114.554 -0.447 0.000 2.944 162 T HA 0.365 4.715 4.350 -0.001 0.000 0.284 162 T C 1.053 175.632 174.700 -0.201 0.000 1.010 162 T CA -0.899 61.038 62.100 -0.272 0.000 1.025 162 T CB 2.175 70.965 68.868 -0.130 0.000 1.079 162 T HN 0.391 nan 8.240 nan 0.000 0.516 163 K N 0.354 120.683 120.400 -0.118 0.000 2.585 163 K HA -0.054 4.265 4.320 -0.001 0.000 0.194 163 K C 0.702 177.274 176.600 -0.047 0.000 1.037 163 K CA 1.031 57.278 56.287 -0.068 0.000 0.964 163 K CB -0.178 32.303 32.500 -0.032 0.000 0.787 163 K HN 0.688 nan 8.250 nan 0.000 0.488 164 D N -1.014 119.354 120.400 -0.054 0.000 2.349 164 D HA 0.066 4.706 4.640 -0.001 0.000 0.214 164 D C 1.080 177.359 176.300 -0.035 0.000 1.063 164 D CA 0.430 54.411 54.000 -0.032 0.000 0.847 164 D CB 0.368 41.155 40.800 -0.021 0.000 0.933 164 D HN 0.160 nan 8.370 nan 0.000 0.513 165 G N -0.045 108.714 108.800 -0.068 0.000 2.175 165 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 165 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 165 G C 0.280 175.132 174.900 -0.080 0.000 0.982 165 G CA 0.084 45.152 45.100 -0.053 0.000 0.641 165 G HN 0.445 nan 8.290 nan 0.000 0.527 166 K N -0.241 120.089 120.400 -0.116 0.000 2.102 166 K HA 0.654 4.974 4.320 -0.001 0.000 0.244 166 K C -0.251 176.196 176.600 -0.255 0.000 1.021 166 K CA -0.477 55.771 56.287 -0.065 0.000 0.913 166 K CB 0.462 32.954 32.500 -0.014 0.000 1.062 166 K HN 0.428 nan 8.250 nan 0.000 0.485 167 H N 0.005 119.080 119.070 0.008 0.000 2.806 167 H HA 0.249 4.804 4.556 -0.001 0.000 0.367 167 H C -1.053 174.308 175.328 0.056 0.000 1.136 167 H CA -0.719 55.336 56.048 0.011 0.000 1.178 167 H CB 1.617 31.389 29.762 0.017 0.000 1.718 167 H HN 0.293 nan 8.280 nan 0.000 0.540 168 E N 2.331 122.648 120.200 0.194 0.000 2.158 168 E HA 0.227 4.577 4.350 -0.001 0.000 0.271 168 E C -0.659 176.070 176.600 0.215 0.000 0.911 168 E CA -0.671 55.867 56.400 0.230 0.000 0.767 168 E CB 2.033 31.958 29.700 0.375 0.000 1.120 168 E HN 0.576 nan 8.360 nan 0.000 0.405 169 Q N 2.014 121.925 119.800 0.186 0.000 2.222 169 Q HA 0.599 4.938 4.340 -0.001 0.000 0.252 169 Q C -0.181 175.921 176.000 0.171 0.000 0.926 169 Q CA -0.542 55.355 55.803 0.157 0.000 0.899 169 Q CB 1.865 30.668 28.738 0.109 0.000 1.250 169 Q HN 0.424 nan 8.270 nan 0.000 0.441 170 I N 1.488 122.149 120.570 0.151 0.000 2.500 170 I HA 0.136 4.306 4.170 -0.001 0.000 0.286 170 I C -0.794 175.397 176.117 0.122 0.000 1.063 170 I CA -0.805 60.583 61.300 0.146 0.000 1.062 170 I CB 1.845 39.931 38.000 0.144 0.000 1.223 170 I HN 0.518 nan 8.210 nan 0.000 0.435 171 D N 5.789 126.259 120.400 0.116 0.000 2.424 171 D HA 0.137 4.776 4.640 -0.001 0.000 0.244 171 D C 0.560 176.932 176.300 0.121 0.000 1.134 171 D CA 0.423 54.502 54.000 0.131 0.000 0.881 171 D CB 1.507 42.379 40.800 0.120 0.000 1.191 171 D HN 0.474 nan 8.370 nan 0.000 0.445 172 L N 2.668 123.987 121.223 0.160 0.000 2.554 172 L HA 0.141 4.481 4.340 -0.001 0.000 0.225 172 L C 0.344 177.108 176.870 -0.178 0.000 1.104 172 L CA 0.111 54.950 54.840 -0.001 0.000 0.866 172 L CB 0.170 42.199 42.059 -0.050 0.000 1.047 172 L HN 0.321 nan 8.230 nan 0.000 0.468 173 F N -0.612 119.430 119.950 0.155 0.000 2.597 173 F HA 0.275 4.802 4.527 -0.001 0.000 0.336 173 F C -0.291 175.559 175.800 0.083 0.000 1.432 173 F CA -0.963 57.125 58.000 0.148 0.000 1.120 173 F CB 0.497 39.591 39.000 0.157 0.000 1.253 173 F HN -0.189 nan 8.300 nan 0.000 0.546 174 D N 0.658 121.148 120.400 0.149 0.000 2.492 174 D HA 0.329 4.969 4.640 -0.001 0.000 0.248 174 D C -0.823 175.506 176.300 0.048 0.000 1.101 174 D CA -0.140 53.919 54.000 0.099 0.000 0.840 174 D CB 1.754 42.600 40.800 0.076 0.000 1.209 174 D HN -0.003 nan 8.370 nan 0.000 0.524 175 S N 4.845 120.565 115.700 0.033 0.000 2.542 175 S HA 0.517 4.987 4.470 -0.001 0.000 0.245 175 S C -2.712 171.880 174.600 -0.013 0.000 1.325 175 S CA -1.279 56.918 58.200 -0.004 0.000 1.176 175 S CB 0.539 63.734 63.200 -0.007 0.000 1.045 175 S HN 0.293 nan 8.310 nan 0.000 0.481 176 P HA 0.362 nan 4.420 nan 0.000 0.276 176 P C 0.330 177.605 177.300 -0.041 0.000 1.252 176 P CA -0.014 63.066 63.100 -0.033 0.000 0.802 176 P CB 0.400 32.071 31.700 -0.048 0.000 1.035 177 N N 0.693 119.374 118.700 -0.032 0.000 1.156 177 N HA -0.269 4.471 4.740 -0.001 0.000 0.125 177 N C 1.061 176.553 175.510 -0.030 0.000 0.726 177 N CA 1.346 54.377 53.050 -0.031 0.000 0.887 177 N CB -1.439 37.025 38.487 -0.039 0.000 1.163 177 N HN 0.598 nan 8.380 nan 0.000 0.564 178 E N 1.943 122.123 120.200 -0.034 0.000 2.511 178 E HA 0.169 4.518 4.350 -0.001 0.000 0.196 178 E C 0.895 177.469 176.600 -0.043 0.000 1.066 178 E CA 0.560 56.940 56.400 -0.034 0.000 0.871 178 E CB -0.401 29.281 29.700 -0.030 0.000 0.863 178 E HN 0.759 nan 8.360 nan 0.000 0.520 179 G N 2.786 111.554 108.800 -0.053 0.000 2.221 179 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.265 179 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.265 179 G C 0.446 175.297 174.900 -0.081 0.000 1.041 179 G CA 0.724 45.785 45.100 -0.065 0.000 0.807 179 G HN 0.371 nan 8.290 nan 0.000 0.502 180 T N -3.635 110.869 114.554 -0.083 0.000 2.862 180 T HA 0.608 4.957 4.350 -0.001 0.000 0.276 180 T C 1.471 176.069 174.700 -0.170 0.000 0.974 180 T CA -0.027 62.029 62.100 -0.073 0.000 0.966 180 T CB 1.382 70.236 68.868 -0.024 0.000 1.072 180 T HN 0.204 nan 8.240 nan 0.000 0.538 181 R N 0.028 120.415 120.500 -0.188 0.000 2.096 181 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 181 R C 2.806 178.876 176.300 -0.384 0.000 1.127 181 R CA 1.381 57.135 56.100 -0.577 0.000 0.968 181 R CB -0.670 29.374 30.300 -0.428 0.000 0.861 181 R HN 0.737 nan 8.270 nan 0.000 0.440 182 S N 0.616 116.300 115.700 -0.027 0.000 2.382 182 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 182 S C 1.381 175.929 174.600 -0.087 0.000 1.027 182 S CA 1.501 59.722 58.200 0.035 0.000 0.991 182 S CB -0.113 63.132 63.200 0.073 0.000 0.823 182 S HN 0.258 nan 8.310 nan 0.000 0.469 183 D N 0.822 121.143 120.400 -0.132 0.000 2.103 183 D HA 0.025 4.665 4.640 -0.001 0.000 0.199 183 D C 1.939 178.119 176.300 -0.199 0.000 0.978 183 D CA 1.155 55.066 54.000 -0.149 0.000 0.829 183 D CB -0.285 40.450 40.800 -0.109 0.000 0.981 183 D HN 0.456 nan 8.370 nan 0.000 0.464 184 I N 0.404 120.822 120.570 -0.255 0.000 2.315 184 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 184 I C 1.670 177.709 176.117 -0.132 0.000 1.117 184 I CA 0.714 61.876 61.300 -0.231 0.000 1.404 184 I CB -0.058 37.753 38.000 -0.315 0.000 1.071 184 I HN -0.110 nan 8.210 nan 0.000 0.419 185 F N 0.656 120.491 119.950 -0.193 0.000 2.789 185 F HA 0.228 4.755 4.527 -0.000 0.000 0.300 185 F C 2.411 177.846 175.800 -0.609 0.000 1.132 185 F CA -0.058 57.830 58.000 -0.186 0.000 1.404 185 F CB -1.395 37.768 39.000 0.272 0.000 1.114 185 F HN -0.039 nan 8.300 nan 0.000 0.584 186 A N 1.331 123.747 122.820 -0.673 0.000 2.024 186 A HA -0.249 4.070 4.320 -0.001 0.000 0.220 186 A C 2.296 179.503 177.584 -0.628 0.000 1.164 186 A CA 1.817 53.189 52.037 -1.108 0.000 0.643 186 A CB -0.782 17.846 19.000 -0.619 0.000 0.806 186 A HN 0.506 nan 8.150 nan 0.000 0.451 187 K N -1.795 118.336 120.400 -0.448 0.000 2.360 187 K HA -0.155 4.165 4.320 -0.001 0.000 0.201 187 K C 0.986 177.470 176.600 -0.192 0.000 1.046 187 K CA 1.466 57.567 56.287 -0.309 0.000 0.945 187 K CB -0.470 31.843 32.500 -0.313 0.000 0.750 187 K HN 0.470 nan 8.250 nan 0.000 0.464 188 Y N 2.149 122.420 120.300 -0.047 0.000 2.529 188 Y HA 0.058 4.607 4.550 -0.001 0.000 0.290 188 Y C 1.977 177.925 175.900 0.079 0.000 1.177 188 Y CA 0.120 58.252 58.100 0.053 0.000 1.305 188 Y CB -0.149 38.380 38.460 0.115 0.000 1.047 188 Y HN 0.191 nan 8.280 nan 0.000 0.522 189 K N 1.000 121.482 120.400 0.136 0.000 2.442 189 K HA -0.154 4.165 4.320 -0.001 0.000 0.198 189 K C 0.924 177.617 176.600 0.155 0.000 1.042 189 K CA 1.758 58.160 56.287 0.192 0.000 0.958 189 K CB -0.194 32.398 32.500 0.153 0.000 0.766 189 K HN 0.242 nan 8.250 nan 0.000 0.474 190 D N -0.321 120.143 120.400 0.107 0.000 2.347 190 D HA -0.133 4.507 4.640 -0.001 0.000 0.215 190 D C 0.093 176.445 176.300 0.086 0.000 0.976 190 D CA 0.424 54.468 54.000 0.075 0.000 0.884 190 D CB -0.490 40.322 40.800 0.020 0.000 0.915 190 D HN 0.364 nan 8.370 nan 0.000 0.526 191 N N -0.085 118.693 118.700 0.129 0.000 2.725 191 N HA -0.234 4.506 4.740 -0.001 0.000 0.249 191 N C -0.786 174.771 175.510 0.078 0.000 1.103 191 N CA 0.401 53.531 53.050 0.134 0.000 0.707 191 N CB -0.997 37.591 38.487 0.169 0.000 1.043 191 N HN 0.274 nan 8.380 nan 0.000 0.553 192 R N 0.366 120.866 120.500 0.001 0.000 2.538 192 R HA 0.188 4.528 4.340 -0.001 0.000 0.282 192 R C 0.588 176.865 176.300 -0.040 0.000 1.009 192 R CA 0.677 56.688 56.100 -0.148 0.000 1.063 192 R CB 0.104 30.117 30.300 -0.479 0.000 0.945 192 R HN 0.486 nan 8.270 nan 0.000 0.414 193 I N 0.725 121.298 120.570 0.005 0.000 3.002 193 I HA 0.640 4.810 4.170 -0.001 0.000 0.310 193 I C -0.705 175.529 176.117 0.195 0.000 1.087 193 I CA -1.094 60.290 61.300 0.139 0.000 1.017 193 I CB 2.029 40.094 38.000 0.109 0.000 1.226 193 I HN 0.534 nan 8.210 nan 0.000 0.443 194 I N 2.086 122.796 120.570 0.233 0.000 2.686 194 I HA 0.466 4.636 4.170 -0.001 0.000 0.295 194 I C -1.447 174.732 176.117 0.103 0.000 1.114 194 I CA -0.516 60.917 61.300 0.222 0.000 1.038 194 I CB 2.198 40.395 38.000 0.329 0.000 1.238 194 I HN 0.751 nan 8.210 nan 0.000 0.420 195 N N 5.933 124.682 118.700 0.082 0.000 2.434 195 N HA 0.262 5.002 4.740 -0.001 0.000 0.272 195 N C 0.868 176.387 175.510 0.015 0.000 1.040 195 N CA -0.587 52.483 53.050 0.034 0.000 0.956 195 N CB 1.061 39.571 38.487 0.039 0.000 1.108 195 N HN 0.561 nan 8.380 nan 0.000 0.481 196 M N 2.230 121.780 119.600 -0.084 0.000 2.267 196 M HA -0.189 4.291 4.480 -0.001 0.000 0.263 196 M C 1.701 177.987 176.300 -0.024 0.000 1.063 196 M CA 1.429 56.629 55.300 -0.167 0.000 1.090 196 M CB -0.914 31.317 32.600 -0.616 0.000 1.392 196 M HN 0.621 nan 8.290 nan 0.000 0.422 197 K N -0.801 119.601 120.400 0.004 0.000 2.362 197 K HA -0.102 4.218 4.320 -0.001 0.000 0.200 197 K C 1.006 177.639 176.600 0.055 0.000 1.046 197 K CA 1.187 57.500 56.287 0.043 0.000 0.952 197 K CB -0.174 32.351 32.500 0.042 0.000 0.753 197 K HN 0.280 nan 8.250 nan 0.000 0.466 198 N N 0.046 118.785 118.700 0.065 0.000 2.254 198 N HA 0.034 4.773 4.740 -0.001 0.000 0.190 198 N C -0.611 174.929 175.510 0.050 0.000 1.107 198 N CA -0.104 52.975 53.050 0.049 0.000 0.869 198 N CB 0.172 38.686 38.487 0.044 0.000 0.983 198 N HN 0.141 nan 8.380 nan 0.000 0.487 199 F N 1.252 121.173 119.950 -0.049 0.000 2.456 199 F HA 0.119 4.646 4.527 -0.000 0.000 0.358 199 F C 1.575 177.351 175.800 -0.039 0.000 1.095 199 F CA 0.100 58.063 58.000 -0.062 0.000 1.216 199 F CB 1.178 40.127 39.000 -0.085 0.000 1.125 199 F HN -0.198 nan 8.300 nan 0.000 0.549 200 S N 3.988 119.212 115.700 -0.793 0.000 2.559 200 S HA 0.185 4.655 4.470 -0.001 0.000 0.212 200 S C -0.267 174.074 174.600 -0.430 0.000 0.994 200 S CA 0.573 58.528 58.200 -0.409 0.000 0.903 200 S CB -0.195 62.873 63.200 -0.221 0.000 0.861 200 S HN 0.872 nan 8.310 nan 0.000 0.601 201 H N -0.998 117.543 119.070 -0.883 0.000 2.917 201 H HA 0.384 4.939 4.556 -0.000 0.000 0.299 201 H C -1.528 173.613 175.328 -0.311 0.000 1.418 201 H CA -0.863 54.935 56.048 -0.416 0.000 1.138 201 H CB 0.079 29.684 29.762 -0.261 0.000 1.830 201 H HN 0.370 nan 8.280 nan 0.000 0.514 202 F N 0.064 119.995 119.950 -0.032 0.000 2.579 202 F HA 0.724 5.251 4.527 0.000 0.000 0.324 202 F C -1.215 174.641 175.800 0.093 0.000 1.058 202 F CA -0.920 57.057 58.000 -0.038 0.000 0.944 202 F CB 1.792 40.829 39.000 0.063 0.000 1.245 202 F HN 0.301 nan 8.300 nan 0.000 0.477 203 D N 2.705 123.268 120.400 0.271 0.000 2.649 203 D HA 0.505 5.145 4.640 -0.001 0.000 0.249 203 D C -0.830 175.565 176.300 0.159 0.000 1.112 203 D CA -0.005 54.110 54.000 0.191 0.000 0.850 203 D CB 2.896 43.877 40.800 0.301 0.000 1.399 203 D HN 0.535 nan 8.370 nan 0.000 0.503 204 I N 1.935 122.505 120.570 0.000 0.000 2.441 204 I HA 0.301 4.471 4.170 -0.001 0.000 0.295 204 I C -0.957 175.039 176.117 -0.203 0.000 0.994 204 I CA -0.787 60.504 61.300 -0.015 0.000 1.144 204 I CB 1.217 39.207 38.000 -0.018 0.000 1.314 204 I HN 0.174 nan 8.210 nan 0.000 0.445 205 Y N 6.311 126.691 120.300 0.134 0.000 2.331 205 Y HA 0.610 5.160 4.550 -0.001 0.000 0.334 205 Y C -0.545 175.386 175.900 0.051 0.000 0.960 205 Y CA -0.608 57.564 58.100 0.120 0.000 1.130 205 Y CB 1.519 40.030 38.460 0.085 0.000 1.164 205 Y HN 0.267 nan 8.280 nan 0.000 0.458 206 L N 3.825 125.120 121.223 0.120 0.000 2.356 206 L HA 0.535 4.875 4.340 -0.001 0.000 0.277 206 L C -0.804 176.146 176.870 0.132 0.000 0.996 206 L CA -0.819 54.038 54.840 0.029 0.000 0.822 206 L CB 2.117 43.975 42.059 -0.335 0.000 1.256 206 L HN 0.545 nan 8.230 nan 0.000 0.413 207 E N 3.048 123.331 120.200 0.137 0.000 2.151 207 E HA 0.417 4.766 4.350 -0.001 0.000 0.275 207 E C -0.852 175.840 176.600 0.152 0.000 0.936 207 E CA -0.498 55.977 56.400 0.124 0.000 0.777 207 E CB 2.089 31.818 29.700 0.049 0.000 1.108 207 E HN 0.310 nan 8.360 nan 0.000 0.401 208 K N 0.000 120.482 120.400 0.136 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 208 K CA 0.000 56.324 56.287 0.061 0.000 0.838 208 K CB 0.000 32.531 32.500 0.051 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543