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 1qi7_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTSITLDLVN PTAGQYSSFV DKIRNNVKDP NLKYGGTDIA VIGPPSKEKF DATA SEQUENCE LRINFQSSRG TVSLGLKRDN LYVVAYLAMD NTNVNRAYYF KSEITSAELT DATA SEQUENCE ALFPEATTAN QKALEYTEDY QSIEKNAQIT QGDKSRKELG LGIDLLLTFM DATA SEQUENCE EAVNKKARVV KNEARFLLIA IQMTAEVARF RYIQNLVTKN FPNKFDSDNK DATA SEQUENCE VIQFEVSWRK ISTAIYGDAK NGVFNKDYDF GFGKVRQVKD LQMGLLMYLG DATA SEQUENCE KPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 T N 3.550 118.112 114.554 0.014 0.000 2.884 2 T HA 0.549 4.899 4.350 -0.000 0.000 0.298 2 T C 0.082 174.798 174.700 0.027 0.000 0.998 2 T CA 0.195 62.302 62.100 0.013 0.000 1.124 2 T CB 0.976 69.843 68.868 -0.002 0.000 0.931 2 T HN 1.041 nan 8.240 nan 0.000 0.531 3 S N 2.773 118.493 115.700 0.034 0.000 2.542 3 S HA 0.778 5.248 4.470 -0.000 0.000 0.293 3 S C -0.878 173.753 174.600 0.052 0.000 1.089 3 S CA -0.958 57.272 58.200 0.050 0.000 0.961 3 S CB 1.065 64.304 63.200 0.065 0.000 1.062 3 S HN 0.575 nan 8.310 nan 0.000 0.483 4 I N 2.002 122.615 120.570 0.071 0.000 2.466 4 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 4 I C -0.533 175.692 176.117 0.180 0.000 1.026 4 I CA -0.467 60.900 61.300 0.112 0.000 1.078 4 I CB 2.461 40.502 38.000 0.069 0.000 1.249 4 I HN 0.622 nan 8.210 nan 0.000 0.429 5 T N 6.661 121.317 114.554 0.170 0.000 2.794 5 T HA 0.464 4.814 4.350 -0.000 0.000 0.280 5 T C -0.611 174.137 174.700 0.081 0.000 0.987 5 T CA -0.368 61.796 62.100 0.107 0.000 0.993 5 T CB 1.492 70.401 68.868 0.069 0.000 0.939 5 T HN 0.223 nan 8.240 nan 0.000 0.449 6 L N 3.814 124.975 121.223 -0.102 0.000 2.272 6 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 6 L C -0.425 176.428 176.870 -0.028 0.000 1.032 6 L CA -0.567 54.108 54.840 -0.274 0.000 0.810 6 L CB 1.023 42.691 42.059 -0.650 0.000 1.205 6 L HN 0.454 nan 8.230 nan 0.000 0.422 7 D N 4.727 125.133 120.400 0.010 0.000 2.339 7 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 7 D C 0.363 176.699 176.300 0.059 0.000 1.183 7 D CA 0.100 54.128 54.000 0.048 0.000 0.859 7 D CB 0.814 41.645 40.800 0.051 0.000 1.067 7 D HN 0.646 nan 8.370 nan 0.000 0.484 8 L N 3.454 124.714 121.223 0.062 0.000 2.685 8 L HA 0.188 4.528 4.340 -0.000 0.000 0.233 8 L C 0.165 177.052 176.870 0.028 0.000 1.173 8 L CA -0.253 54.614 54.840 0.044 0.000 0.961 8 L CB 0.570 42.648 42.059 0.031 0.000 1.217 8 L HN 0.153 nan 8.230 nan 0.000 0.478 9 V N 0.951 120.887 119.914 0.037 0.000 2.339 9 V HA 0.117 4.237 4.120 -0.000 0.000 0.261 9 V C 0.310 176.426 176.094 0.037 0.000 1.058 9 V CA -0.360 61.957 62.300 0.028 0.000 0.897 9 V CB -0.084 31.755 31.823 0.027 0.000 1.052 9 V HN 0.595 nan 8.190 nan 0.000 0.480 10 N N 3.554 122.273 118.700 0.033 0.000 2.667 10 N HA -0.129 4.611 4.740 -0.000 0.000 0.263 10 N C -2.268 173.297 175.510 0.092 0.000 1.038 10 N CA -0.116 52.965 53.050 0.051 0.000 0.749 10 N CB -0.408 38.102 38.487 0.039 0.000 0.892 10 N HN 0.569 nan 8.380 nan 0.000 0.546 11 P HA 0.139 nan 4.420 nan 0.000 0.276 11 P C 0.032 177.507 177.300 0.292 0.000 1.252 11 P CA -0.072 63.153 63.100 0.209 0.000 0.802 11 P CB 0.921 32.779 31.700 0.264 0.000 1.035 12 T N -3.733 110.913 114.554 0.155 0.000 2.950 12 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 12 T C 1.225 175.616 174.700 -0.514 0.000 1.035 12 T CA -0.278 61.797 62.100 -0.041 0.000 1.028 12 T CB 1.302 70.133 68.868 -0.062 0.000 1.109 12 T HN 0.331 nan 8.240 nan 0.000 0.514 13 A N 0.861 123.074 122.820 -1.011 0.000 1.933 13 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 13 A C 2.339 179.683 177.584 -0.400 0.000 1.175 13 A CA 1.786 53.102 52.037 -1.201 0.000 0.628 13 A CB -1.597 16.920 19.000 -0.805 0.000 0.814 13 A HN 1.116 nan 8.150 nan 0.000 0.444 14 G N -1.018 107.643 108.800 -0.233 0.000 2.408 14 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 14 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 14 G C 1.598 176.480 174.900 -0.030 0.000 1.150 14 G CA 0.940 45.983 45.100 -0.095 0.000 0.776 14 G HN 0.628 nan 8.290 nan 0.000 0.542 15 Q N -1.170 118.623 119.800 -0.012 0.000 2.123 15 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 15 Q C 2.202 178.294 176.000 0.154 0.000 0.966 15 Q CA 1.066 56.910 55.803 0.068 0.000 0.845 15 Q CB -0.237 28.550 28.738 0.082 0.000 0.907 15 Q HN 0.608 nan 8.270 nan 0.000 0.439 16 Y N 0.847 121.173 120.300 0.042 0.000 2.200 16 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 16 Y C 2.337 178.355 175.900 0.196 0.000 1.137 16 Y CA 1.533 59.739 58.100 0.177 0.000 1.163 16 Y CB -0.163 38.446 38.460 0.248 0.000 0.988 16 Y HN -0.041 nan 8.280 nan 0.000 0.518 17 S N -0.854 114.879 115.700 0.055 0.000 2.382 17 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 17 S C 2.266 176.835 174.600 -0.052 0.000 1.027 17 S CA 1.340 59.518 58.200 -0.038 0.000 0.991 17 S CB -0.684 62.512 63.200 -0.007 0.000 0.823 17 S HN 0.618 nan 8.310 nan 0.000 0.469 18 S N 0.825 116.526 115.700 0.002 0.000 2.383 18 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 18 S C 1.658 176.270 174.600 0.019 0.000 1.026 18 S CA 1.039 59.244 58.200 0.007 0.000 0.981 18 S CB -0.512 62.706 63.200 0.031 0.000 0.818 18 S HN 0.517 nan 8.310 nan 0.000 0.472 19 F N 2.345 122.233 119.950 -0.102 0.000 2.102 19 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 19 F C 2.045 177.750 175.800 -0.158 0.000 1.105 19 F CA 1.680 59.618 58.000 -0.103 0.000 1.239 19 F CB -0.747 38.206 39.000 -0.078 0.000 0.991 19 F HN 0.088 nan 8.300 nan 0.000 0.474 20 V N 0.807 120.504 119.914 -0.361 0.000 2.287 20 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 20 V C 2.147 178.056 176.094 -0.307 0.000 1.053 20 V CA 2.288 64.328 62.300 -0.434 0.000 1.027 20 V CB -0.796 30.832 31.823 -0.325 0.000 0.646 20 V HN 0.315 nan 8.190 nan 0.000 0.447 21 D N -0.097 120.185 120.400 -0.197 0.000 2.178 21 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 21 D C 2.245 178.455 176.300 -0.149 0.000 0.980 21 D CA 1.021 54.936 54.000 -0.142 0.000 0.842 21 D CB -0.161 40.586 40.800 -0.089 0.000 0.948 21 D HN 0.467 nan 8.370 nan 0.000 0.472 22 K N 0.348 120.644 120.400 -0.173 0.000 2.057 22 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 22 K C 2.343 178.825 176.600 -0.197 0.000 1.049 22 K CA 0.531 56.726 56.287 -0.153 0.000 0.931 22 K CB 0.009 32.435 32.500 -0.123 0.000 0.714 22 K HN 0.218 nan 8.250 nan 0.000 0.440 23 I N 0.996 121.379 120.570 -0.312 0.000 2.127 23 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 23 I C 2.525 178.540 176.117 -0.169 0.000 1.075 23 I CA 1.403 62.546 61.300 -0.262 0.000 1.334 23 I CB -0.338 37.450 38.000 -0.353 0.000 1.040 23 I HN 0.162 nan 8.210 nan 0.000 0.405 24 R N 0.658 121.060 120.500 -0.163 0.000 2.083 24 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 24 R C 2.090 178.336 176.300 -0.090 0.000 1.137 24 R CA 1.685 57.717 56.100 -0.113 0.000 0.951 24 R CB -0.471 29.766 30.300 -0.106 0.000 0.851 24 R HN 0.399 nan 8.270 nan 0.000 0.434 25 N N 0.494 119.139 118.700 -0.092 0.000 2.309 25 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 25 N C 1.348 176.817 175.510 -0.068 0.000 1.018 25 N CA 0.832 53.839 53.050 -0.072 0.000 0.876 25 N CB -0.423 38.024 38.487 -0.066 0.000 0.972 25 N HN 0.322 nan 8.380 nan 0.000 0.434 26 N N 0.980 119.633 118.700 -0.078 0.000 2.216 26 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 26 N C 1.432 176.902 175.510 -0.066 0.000 1.017 26 N CA 1.391 54.400 53.050 -0.068 0.000 0.861 26 N CB 0.360 38.805 38.487 -0.071 0.000 0.986 26 N HN 0.160 nan 8.380 nan 0.000 0.428 27 V N -0.741 119.133 119.914 -0.066 0.000 3.471 27 V HA 0.145 4.265 4.120 -0.000 0.000 0.258 27 V C 0.955 177.015 176.094 -0.055 0.000 1.192 27 V CA -0.068 62.195 62.300 -0.061 0.000 1.116 27 V CB -0.540 31.255 31.823 -0.046 0.000 0.792 27 V HN 0.201 nan 8.190 nan 0.000 0.459 28 K N 1.217 121.585 120.400 -0.052 0.000 2.168 28 K HA 0.248 4.568 4.320 -0.000 0.000 0.258 28 K C -0.714 175.855 176.600 -0.053 0.000 1.010 28 K CA -0.301 55.958 56.287 -0.046 0.000 0.929 28 K CB 1.042 33.514 32.500 -0.048 0.000 0.998 28 K HN 0.189 nan 8.250 nan 0.000 0.479 29 D N 2.628 122.999 120.400 -0.049 0.000 2.392 29 D HA 0.162 4.802 4.640 -0.000 0.000 0.228 29 D C -1.592 174.680 176.300 -0.046 0.000 1.074 29 D CA -2.529 51.444 54.000 -0.045 0.000 0.838 29 D CB 1.588 42.371 40.800 -0.028 0.000 1.067 29 D HN 0.389 nan 8.370 nan 0.000 0.511 30 P HA -0.038 nan 4.420 nan 0.000 0.230 30 P C 0.491 177.769 177.300 -0.037 0.000 1.158 30 P CA 0.364 63.439 63.100 -0.041 0.000 0.769 30 P CB 0.593 32.273 31.700 -0.035 0.000 0.807 31 N N -0.560 118.123 118.700 -0.028 0.000 2.412 31 N HA 0.101 4.841 4.740 -0.000 0.000 0.184 31 N C 0.536 176.035 175.510 -0.018 0.000 1.101 31 N CA 0.335 53.375 53.050 -0.016 0.000 0.881 31 N CB -0.209 38.277 38.487 -0.002 0.000 0.969 31 N HN 0.224 nan 8.380 nan 0.000 0.459 32 L N 0.948 122.143 121.223 -0.047 0.000 2.325 32 L HA 0.423 4.763 4.340 -0.000 0.000 0.279 32 L C 0.018 176.787 176.870 -0.169 0.000 1.054 32 L CA -0.691 54.096 54.840 -0.088 0.000 0.804 32 L CB 1.369 43.343 42.059 -0.142 0.000 1.200 32 L HN 0.060 nan 8.230 nan 0.000 0.436 33 K N 2.615 122.937 120.400 -0.131 0.000 2.543 33 K HA 0.477 4.797 4.320 -0.000 0.000 0.255 33 K C -1.949 174.686 176.600 0.058 0.000 0.934 33 K CA -0.817 55.398 56.287 -0.120 0.000 0.810 33 K CB 1.573 34.043 32.500 -0.051 0.000 1.315 33 K HN 0.417 nan 8.250 nan 0.000 0.433 34 Y N 0.451 120.747 120.300 -0.006 0.000 2.429 34 Y HA 0.399 4.949 4.550 0.000 0.000 0.342 34 Y C 1.255 177.121 175.900 -0.057 0.000 1.004 34 Y CA -0.774 57.306 58.100 -0.033 0.000 1.075 34 Y CB 2.453 40.946 38.460 0.055 0.000 1.214 34 Y HN 1.046 nan 8.280 nan 0.000 0.455 35 G N 1.197 110.027 108.800 0.050 0.000 2.187 35 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.261 35 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.261 35 G C 0.913 175.800 174.900 -0.022 0.000 1.000 35 G CA 0.545 45.637 45.100 -0.013 0.000 0.718 35 G HN 1.742 nan 8.290 nan 0.000 0.519 36 G N -1.838 106.957 108.800 -0.008 0.000 2.153 36 G HA2 0.107 4.067 3.960 -0.000 0.000 0.252 36 G HA3 0.107 4.067 3.960 -0.000 0.000 0.252 36 G C 0.747 175.637 174.900 -0.016 0.000 0.994 36 G CA 1.641 46.731 45.100 -0.016 0.000 0.698 36 G HN 2.502 nan 8.290 nan 0.000 0.521 37 T N -2.817 111.733 114.554 -0.006 0.000 2.937 37 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 37 T C 0.640 175.333 174.700 -0.012 0.000 1.012 37 T CA 0.300 62.392 62.100 -0.012 0.000 0.997 37 T CB 1.901 70.763 68.868 -0.010 0.000 1.136 37 T HN 0.243 nan 8.240 nan 0.000 0.551 38 D N -0.372 120.019 120.400 -0.015 0.000 2.424 38 D HA 0.158 4.798 4.640 -0.000 0.000 0.220 38 D C 0.364 176.648 176.300 -0.026 0.000 1.150 38 D CA -0.486 53.501 54.000 -0.022 0.000 0.831 38 D CB -0.641 40.149 40.800 -0.017 0.000 0.981 38 D HN 0.593 nan 8.370 nan 0.000 0.500 39 I N 1.412 121.971 120.570 -0.018 0.000 2.710 39 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 39 I C 1.070 177.160 176.117 -0.045 0.000 1.181 39 I CA -0.470 60.821 61.300 -0.016 0.000 1.430 39 I CB 0.728 38.736 38.000 0.014 0.000 1.367 39 I HN -0.006 nan 8.210 nan 0.000 0.577 40 A N 6.546 129.341 122.820 -0.042 0.000 2.462 40 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 40 A C -0.246 177.300 177.584 -0.063 0.000 1.076 40 A CA -0.240 51.762 52.037 -0.058 0.000 0.773 40 A CB 0.233 19.206 19.000 -0.046 0.000 1.010 40 A HN 0.486 nan 8.150 nan 0.000 0.493 41 V N 4.185 124.036 119.914 -0.105 0.000 2.495 41 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 41 V C 0.308 176.388 176.094 -0.023 0.000 1.031 41 V CA -0.466 61.764 62.300 -0.118 0.000 0.871 41 V CB 1.529 33.125 31.823 -0.378 0.000 0.988 41 V HN 0.782 nan 8.190 nan 0.000 0.432 42 I N 3.555 124.160 120.570 0.058 0.000 2.752 42 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 42 I C 1.340 177.484 176.117 0.045 0.000 1.188 42 I CA 0.730 62.068 61.300 0.063 0.000 1.427 42 I CB 0.507 38.587 38.000 0.133 0.000 1.365 42 I HN 0.787 nan 8.210 nan 0.000 0.585 43 G N 6.397 115.152 108.800 -0.075 0.000 2.588 43 G HA2 0.441 4.401 3.960 -0.000 0.000 0.281 43 G HA3 0.441 4.401 3.960 -0.000 0.000 0.281 43 G C -2.549 171.998 174.900 -0.588 0.000 1.236 43 G CA -0.968 44.010 45.100 -0.203 0.000 0.969 43 G HN 0.365 nan 8.290 nan 0.000 0.504 44 P HA 0.234 nan 4.420 nan 0.000 0.271 44 P C -2.442 174.545 177.300 -0.521 0.000 1.233 44 P CA -1.016 61.403 63.100 -1.134 0.000 0.789 44 P CB -0.358 30.936 31.700 -0.678 0.000 0.951 45 P HA 0.180 nan 4.420 nan 0.000 0.269 45 P C -0.232 176.951 177.300 -0.194 0.000 1.215 45 P CA 0.206 63.164 63.100 -0.236 0.000 0.780 45 P CB 0.327 31.926 31.700 -0.168 0.000 0.898 46 S N 0.032 115.627 115.700 -0.176 0.000 2.705 46 S HA 0.354 4.824 4.470 -0.000 0.000 0.280 46 S C 0.715 175.228 174.600 -0.144 0.000 1.174 46 S CA -0.743 57.371 58.200 -0.142 0.000 0.823 46 S CB 1.321 64.442 63.200 -0.132 0.000 1.162 46 S HN 0.433 nan 8.310 nan 0.000 0.487 47 K N -0.466 119.866 120.400 -0.114 0.000 2.365 47 K HA 0.087 4.407 4.320 -0.000 0.000 0.199 47 K C 0.335 176.857 176.600 -0.130 0.000 1.045 47 K CA 1.086 57.307 56.287 -0.109 0.000 0.962 47 K CB -0.257 32.199 32.500 -0.072 0.000 0.759 47 K HN 0.485 nan 8.250 nan 0.000 0.469 48 E N 2.120 122.241 120.200 -0.132 0.000 1.861 48 E HA 0.084 4.434 4.350 -0.000 0.000 0.263 48 E C -0.087 176.378 176.600 -0.226 0.000 1.137 48 E CA -0.087 56.233 56.400 -0.133 0.000 0.944 48 E CB 0.809 30.454 29.700 -0.093 0.000 1.092 48 E HN 0.170 nan 8.360 nan 0.000 0.420 49 K N 2.482 122.652 120.400 -0.383 0.000 2.186 49 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 49 K C -0.267 175.815 176.600 -0.863 0.000 1.052 49 K CA 0.606 56.450 56.287 -0.737 0.000 0.965 49 K CB 0.267 32.051 32.500 -1.194 0.000 0.746 49 K HN 0.340 nan 8.250 nan 0.000 0.457 50 F N 0.115 120.029 119.950 -0.061 0.000 2.561 50 F HA 0.403 4.930 4.527 -0.000 0.000 0.321 50 F C -0.503 175.262 175.800 -0.059 0.000 1.065 50 F CA -1.521 56.441 58.000 -0.063 0.000 0.934 50 F CB 1.325 40.264 39.000 -0.100 0.000 1.215 50 F HN -0.270 nan 8.300 nan 0.000 0.471 51 L N 2.544 123.863 121.223 0.159 0.000 2.362 51 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 51 L C -0.700 176.219 176.870 0.082 0.000 0.998 51 L CA -0.637 54.249 54.840 0.077 0.000 0.820 51 L CB 1.645 43.727 42.059 0.037 0.000 1.270 51 L HN 0.681 nan 8.230 nan 0.000 0.415 52 R N 5.248 125.788 120.500 0.066 0.000 2.294 52 R HA 0.626 4.966 4.340 -0.000 0.000 0.319 52 R C -1.368 174.988 176.300 0.093 0.000 0.984 52 R CA -0.663 55.497 56.100 0.101 0.000 0.861 52 R CB 0.852 31.218 30.300 0.111 0.000 1.104 52 R HN 0.601 nan 8.270 nan 0.000 0.451 53 I N 4.070 124.694 120.570 0.090 0.000 2.378 53 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 53 I C -0.653 175.382 176.117 -0.137 0.000 0.992 53 I CA -1.023 60.271 61.300 -0.010 0.000 1.154 53 I CB 1.512 39.478 38.000 -0.056 0.000 1.315 53 I HN 0.631 nan 8.210 nan 0.000 0.448 54 N N 6.543 125.162 118.700 -0.135 0.000 2.408 54 N HA 0.439 5.179 4.740 -0.000 0.000 0.280 54 N C -1.081 174.277 175.510 -0.254 0.000 1.002 54 N CA -0.270 52.699 53.050 -0.136 0.000 0.907 54 N CB 1.566 40.055 38.487 0.003 0.000 1.161 54 N HN 0.244 nan 8.380 nan 0.000 0.488 55 F N 0.715 120.744 119.950 0.132 0.000 2.385 55 F HA 0.295 4.823 4.527 0.000 0.000 0.360 55 F C 0.927 176.760 175.800 0.054 0.000 1.122 55 F CA -0.780 57.270 58.000 0.084 0.000 1.090 55 F CB 1.410 40.491 39.000 0.134 0.000 1.150 55 F HN 0.159 nan 8.300 nan 0.000 0.472 56 Q N 3.003 122.916 119.800 0.187 0.000 2.325 56 Q HA 0.470 4.810 4.340 -0.000 0.000 0.262 56 Q C -0.419 175.635 176.000 0.092 0.000 0.968 56 Q CA -0.514 55.356 55.803 0.112 0.000 0.877 56 Q CB 1.505 30.287 28.738 0.073 0.000 1.253 56 Q HN 0.856 nan 8.270 nan 0.000 0.448 57 S N 0.890 116.631 115.700 0.069 0.000 2.801 57 S HA 0.361 4.831 4.470 -0.000 0.000 0.312 57 S C 0.770 175.388 174.600 0.029 0.000 1.112 57 S CA -0.048 58.177 58.200 0.041 0.000 0.943 57 S CB 1.166 64.382 63.200 0.027 0.000 1.269 57 S HN 0.648 nan 8.310 nan 0.000 0.558 58 S N -0.352 115.358 115.700 0.018 0.000 2.522 58 S HA 0.113 4.583 4.470 -0.000 0.000 0.227 58 S C 1.328 175.935 174.600 0.011 0.000 0.986 58 S CA -0.070 58.138 58.200 0.014 0.000 0.929 58 S CB -0.467 62.739 63.200 0.009 0.000 0.769 58 S HN 0.682 nan 8.310 nan 0.000 0.529 59 R N 0.935 121.440 120.500 0.009 0.000 2.312 59 R HA 0.455 4.795 4.340 -0.000 0.000 0.205 59 R C 0.978 177.282 176.300 0.007 0.000 0.904 59 R CA 0.422 56.525 56.100 0.005 0.000 1.052 59 R CB 0.600 30.900 30.300 -0.001 0.000 1.014 59 R HN 0.522 nan 8.270 nan 0.000 0.503 60 G N -0.809 108.001 108.800 0.016 0.000 2.369 60 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.293 60 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.293 60 G C -1.236 173.685 174.900 0.034 0.000 1.301 60 G CA -0.944 44.166 45.100 0.017 0.000 0.913 60 G HN -0.075 nan 8.290 nan 0.000 0.540 61 T N -0.262 114.313 114.554 0.035 0.000 2.841 61 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 61 T C -0.611 174.124 174.700 0.059 0.000 1.000 61 T CA -0.431 61.706 62.100 0.062 0.000 0.977 61 T CB 1.902 70.798 68.868 0.046 0.000 0.979 61 T HN 0.842 nan 8.240 nan 0.000 0.446 62 V N 2.630 122.620 119.914 0.127 0.000 2.540 62 V HA 0.616 4.736 4.120 -0.000 0.000 0.302 62 V C -0.235 176.006 176.094 0.244 0.000 1.035 62 V CA -0.654 61.732 62.300 0.144 0.000 0.873 62 V CB 2.151 34.024 31.823 0.083 0.000 0.992 62 V HN 0.972 nan 8.190 nan 0.000 0.428 63 S N 4.298 120.087 115.700 0.150 0.000 2.568 63 S HA 0.838 5.308 4.470 -0.000 0.000 0.302 63 S C -0.917 173.882 174.600 0.331 0.000 1.082 63 S CA -0.516 57.767 58.200 0.139 0.000 1.009 63 S CB 1.929 65.145 63.200 0.027 0.000 1.069 63 S HN 0.550 nan 8.310 nan 0.000 0.500 64 L N 1.618 123.059 121.223 0.364 0.000 2.381 64 L HA 0.822 5.161 4.340 -0.000 0.000 0.268 64 L C -0.064 177.068 176.870 0.437 0.000 0.997 64 L CA -0.034 55.098 54.840 0.487 0.000 0.818 64 L CB 1.607 43.921 42.059 0.425 0.000 1.310 64 L HN 0.762 nan 8.230 nan 0.000 0.416 65 G N 4.220 113.276 108.800 0.427 0.000 2.388 65 G HA2 0.640 4.600 3.960 -0.000 0.000 0.330 65 G HA3 0.640 4.600 3.960 -0.000 0.000 0.330 65 G C -1.697 173.330 174.900 0.212 0.000 1.142 65 G CA -0.363 44.848 45.100 0.186 0.000 0.908 65 G HN 0.380 nan 8.290 nan 0.000 0.473 66 L N 0.717 122.058 121.223 0.196 0.000 2.388 66 L HA 0.503 4.843 4.340 -0.000 0.000 0.264 66 L C 0.247 177.265 176.870 0.247 0.000 0.998 66 L CA -1.282 53.684 54.840 0.209 0.000 0.817 66 L CB 2.128 44.272 42.059 0.142 0.000 1.338 66 L HN 0.506 nan 8.230 nan 0.000 0.414 67 K N 1.371 121.914 120.400 0.239 0.000 2.270 67 K HA 0.247 4.567 4.320 -0.000 0.000 0.276 67 K C 0.835 177.448 176.600 0.022 0.000 1.023 67 K CA -0.192 56.188 56.287 0.155 0.000 0.955 67 K CB 1.014 33.581 32.500 0.111 0.000 0.975 67 K HN 0.427 nan 8.250 nan 0.000 0.471 68 R N 1.251 121.707 120.500 -0.075 0.000 2.200 68 R HA -0.087 4.253 4.340 -0.000 0.000 0.208 68 R C 1.041 177.289 176.300 -0.087 0.000 1.033 68 R CA 1.177 57.231 56.100 -0.077 0.000 1.000 68 R CB 0.097 30.329 30.300 -0.113 0.000 0.906 68 R HN 0.696 nan 8.270 nan 0.000 0.462 69 D N 0.214 120.543 120.400 -0.119 0.000 2.323 69 D HA -0.102 4.538 4.640 -0.000 0.000 0.209 69 D C 0.678 176.946 176.300 -0.053 0.000 0.973 69 D CA 0.809 54.740 54.000 -0.115 0.000 0.874 69 D CB -0.042 40.666 40.800 -0.153 0.000 0.930 69 D HN 0.281 nan 8.370 nan 0.000 0.521 70 N N -0.338 118.328 118.700 -0.055 0.000 1.986 70 N HA 0.047 4.787 4.740 -0.000 0.000 0.227 70 N C 0.669 176.225 175.510 0.078 0.000 1.387 70 N CA -0.173 52.886 53.050 0.016 0.000 0.810 70 N CB -0.272 38.008 38.487 -0.345 0.000 1.140 70 N HN 0.089 nan 8.380 nan 0.000 0.504 71 L N -0.133 121.119 121.223 0.049 0.000 4.232 71 L HA -0.256 4.084 4.340 -0.000 0.000 0.415 71 L C -0.720 176.278 176.870 0.213 0.000 1.168 71 L CA 0.537 55.420 54.840 0.071 0.000 0.966 71 L CB -1.799 40.232 42.059 -0.046 0.000 2.052 71 L HN 0.144 nan 8.230 nan 0.000 0.887 72 Y N -0.178 120.152 120.300 0.050 0.000 2.379 72 Y HA 0.333 4.883 4.550 -0.000 0.000 0.337 72 Y C 0.737 176.678 175.900 0.068 0.000 1.238 72 Y CA -0.596 57.523 58.100 0.033 0.000 1.405 72 Y CB 0.655 39.143 38.460 0.046 0.000 1.310 72 Y HN -0.158 nan 8.280 nan 0.000 0.569 73 V N 2.990 123.009 119.914 0.176 0.000 2.732 73 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 73 V C 0.179 176.453 176.094 0.299 0.000 1.060 73 V CA 0.160 62.588 62.300 0.213 0.000 1.038 73 V CB 1.362 33.292 31.823 0.177 0.000 1.003 73 V HN 0.716 nan 8.190 nan 0.000 0.481 74 V N 5.020 125.152 119.914 0.363 0.000 3.250 74 V HA 0.693 4.813 4.120 -0.000 0.000 0.240 74 V C 0.458 176.795 176.094 0.406 0.000 1.275 74 V CA 0.880 63.397 62.300 0.362 0.000 1.206 74 V CB 0.751 32.692 31.823 0.196 0.000 0.976 74 V HN 1.176 nan 8.190 nan 0.000 0.467 75 A N -0.395 122.660 122.820 0.392 0.000 2.515 75 A HA 0.718 5.038 4.320 -0.000 0.000 0.292 75 A C -2.049 175.893 177.584 0.597 0.000 1.065 75 A CA -0.223 52.057 52.037 0.405 0.000 0.641 75 A CB 1.037 20.235 19.000 0.330 0.000 1.306 75 A HN 0.702 nan 8.150 nan 0.000 0.441 76 Y N -1.161 119.392 120.300 0.422 0.000 2.588 76 Y HA 0.839 5.389 4.550 -0.000 0.000 0.343 76 Y C -1.622 174.325 175.900 0.077 0.000 1.065 76 Y CA -1.532 56.772 58.100 0.339 0.000 1.038 76 Y CB 1.450 40.149 38.460 0.397 0.000 1.297 76 Y HN 1.044 nan 8.280 nan 0.000 0.467 77 L N 3.291 124.325 121.223 -0.315 0.000 2.381 77 L HA 1.001 5.341 4.340 -0.000 0.000 0.274 77 L C -1.241 175.522 176.870 -0.179 0.000 0.988 77 L CA -0.530 53.956 54.840 -0.590 0.000 0.824 77 L CB 1.495 42.802 42.059 -1.253 0.000 1.263 77 L HN 1.102 nan 8.230 nan 0.000 0.410 78 A N 5.298 128.059 122.820 -0.098 0.000 2.594 78 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 78 A C -1.090 176.491 177.584 -0.005 0.000 1.071 78 A CA -0.706 51.338 52.037 0.011 0.000 0.685 78 A CB 1.393 20.473 19.000 0.134 0.000 1.285 78 A HN 0.689 nan 8.150 nan 0.000 0.405 79 M N 2.067 121.660 119.600 -0.012 0.000 2.274 79 M HA 0.267 4.747 4.480 -0.000 0.000 0.344 79 M C 0.122 176.430 176.300 0.013 0.000 1.161 79 M CA -0.429 54.864 55.300 -0.012 0.000 1.126 79 M CB 0.898 33.488 32.600 -0.017 0.000 1.522 79 M HN 0.947 nan 8.290 nan 0.000 0.461 80 D N 1.589 121.999 120.400 0.017 0.000 2.478 80 D HA 0.045 4.685 4.640 -0.000 0.000 0.274 80 D C 0.583 176.889 176.300 0.010 0.000 1.234 80 D CA -0.468 53.549 54.000 0.028 0.000 1.069 80 D CB 0.053 40.877 40.800 0.040 0.000 1.113 80 D HN 0.623 nan 8.370 nan 0.000 0.571 81 N N -1.453 117.253 118.700 0.010 0.000 2.571 81 N HA -0.115 4.625 4.740 -0.000 0.000 0.189 81 N C 0.653 176.163 175.510 0.001 0.000 1.154 81 N CA 0.864 53.916 53.050 0.003 0.000 0.907 81 N CB -0.616 37.873 38.487 0.003 0.000 0.977 81 N HN 0.540 nan 8.380 nan 0.000 0.449 82 T N -3.616 110.938 114.554 -0.000 0.000 3.174 82 T HA 0.217 4.566 4.350 -0.000 0.000 0.269 82 T C 0.038 174.734 174.700 -0.007 0.000 1.017 82 T CA -0.636 61.462 62.100 -0.003 0.000 0.899 82 T CB -0.261 68.605 68.868 -0.004 0.000 1.077 82 T HN -0.016 nan 8.240 nan 0.000 0.552 83 N N 0.121 118.817 118.700 -0.007 0.000 2.747 83 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 83 N C -0.652 174.847 175.510 -0.017 0.000 1.107 83 N CA 0.477 53.520 53.050 -0.011 0.000 0.707 83 N CB -1.989 36.492 38.487 -0.009 0.000 1.054 83 N HN 0.502 nan 8.380 nan 0.000 0.555 84 V N 0.677 120.579 119.914 -0.020 0.000 2.427 84 V HA 0.275 4.395 4.120 -0.000 0.000 0.286 84 V C 0.618 176.684 176.094 -0.046 0.000 1.034 84 V CA -0.957 61.325 62.300 -0.031 0.000 0.893 84 V CB 1.637 33.441 31.823 -0.032 0.000 0.982 84 V HN 0.173 nan 8.190 nan 0.000 0.452 85 N N 4.977 123.640 118.700 -0.061 0.000 2.452 85 N HA 0.284 5.024 4.740 -0.000 0.000 0.266 85 N C -0.252 175.175 175.510 -0.138 0.000 1.175 85 N CA 0.088 53.083 53.050 -0.092 0.000 0.945 85 N CB 0.784 39.217 38.487 -0.089 0.000 1.063 85 N HN 0.561 nan 8.380 nan 0.000 0.472 86 R N 1.026 121.411 120.500 -0.192 0.000 2.599 86 R HA 0.650 4.990 4.340 -0.000 0.000 0.295 86 R C -0.827 175.158 176.300 -0.524 0.000 0.963 86 R CA -0.872 55.015 56.100 -0.355 0.000 0.883 86 R CB 1.839 31.904 30.300 -0.391 0.000 1.171 86 R HN 0.465 nan 8.270 nan 0.000 0.450 87 A N 2.946 125.430 122.820 -0.560 0.000 2.330 87 A HA 0.643 4.963 4.320 -0.000 0.000 0.327 87 A C -1.436 175.805 177.584 -0.571 0.000 1.155 87 A CA -0.540 51.237 52.037 -0.432 0.000 0.803 87 A CB 0.656 19.606 19.000 -0.083 0.000 1.208 87 A HN 0.672 nan 8.150 nan 0.000 0.477 88 Y N 1.537 121.679 120.300 -0.263 0.000 2.350 88 Y HA 0.555 5.105 4.550 -0.000 0.000 0.338 88 Y C -0.360 175.500 175.900 -0.067 0.000 0.961 88 Y CA -0.426 57.533 58.100 -0.234 0.000 1.100 88 Y CB 1.583 39.751 38.460 -0.486 0.000 1.179 88 Y HN 0.738 nan 8.280 nan 0.000 0.454 89 Y N -0.534 119.679 120.300 -0.145 0.000 2.581 89 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 89 Y C -1.820 173.930 175.900 -0.251 0.000 1.036 89 Y CA -3.007 54.998 58.100 -0.159 0.000 1.042 89 Y CB 0.951 39.372 38.460 -0.065 0.000 1.289 89 Y HN 0.413 nan 8.280 nan 0.000 0.471 90 F N 2.901 122.915 119.950 0.106 0.000 2.404 90 F HA 0.429 4.956 4.527 -0.000 0.000 0.358 90 F C 1.335 177.185 175.800 0.084 0.000 1.120 90 F CA -0.442 57.556 58.000 -0.002 0.000 1.144 90 F CB 1.531 40.555 39.000 0.040 0.000 1.133 90 F HN 0.623 nan 8.300 nan 0.000 0.495 91 K N 0.922 121.406 120.400 0.140 0.000 2.152 91 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 91 K C 2.020 178.741 176.600 0.201 0.000 1.048 91 K CA 1.646 58.043 56.287 0.182 0.000 0.933 91 K CB -0.065 32.472 32.500 0.061 0.000 0.721 91 K HN 0.663 nan 8.250 nan 0.000 0.447 92 S N 0.582 116.391 115.700 0.181 0.000 2.515 92 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 92 S C 1.395 176.107 174.600 0.187 0.000 0.987 92 S CA 0.643 58.936 58.200 0.154 0.000 0.936 92 S CB 0.078 63.346 63.200 0.114 0.000 0.766 92 S HN 0.206 nan 8.310 nan 0.000 0.528 93 E N 0.294 120.639 120.200 0.242 0.000 2.340 93 E HA 0.458 4.808 4.350 -0.000 0.000 0.198 93 E C 0.383 177.153 176.600 0.282 0.000 0.961 93 E CA 0.109 56.671 56.400 0.269 0.000 0.905 93 E CB 0.700 30.583 29.700 0.306 0.000 0.884 93 E HN 0.586 nan 8.360 nan 0.000 0.491 94 I N 0.355 121.067 120.570 0.236 0.000 2.984 94 I HA 0.145 4.315 4.170 -0.000 0.000 0.303 94 I C -1.129 175.047 176.117 0.098 0.000 1.381 94 I CA -0.517 60.855 61.300 0.120 0.000 0.988 94 I CB 2.227 40.124 38.000 -0.171 0.000 1.307 94 I HN -0.086 nan 8.210 nan 0.000 0.460 95 T N 0.817 115.363 114.554 -0.013 0.000 2.952 95 T HA 0.259 4.609 4.350 -0.000 0.000 0.286 95 T C 0.878 175.407 174.700 -0.285 0.000 1.024 95 T CA 0.054 62.133 62.100 -0.035 0.000 1.029 95 T CB 1.691 70.563 68.868 0.006 0.000 1.094 95 T HN 0.612 nan 8.240 nan 0.000 0.515 96 S N 0.556 116.087 115.700 -0.283 0.000 2.383 96 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 96 S C 2.320 176.770 174.600 -0.250 0.000 1.030 96 S CA 1.474 59.440 58.200 -0.389 0.000 1.002 96 S CB -1.198 61.912 63.200 -0.149 0.000 0.829 96 S HN 0.922 nan 8.310 nan 0.000 0.467 97 A N 1.085 123.821 122.820 -0.141 0.000 1.883 97 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 97 A C 2.023 179.544 177.584 -0.104 0.000 1.186 97 A CA 1.801 53.782 52.037 -0.094 0.000 0.624 97 A CB -0.840 18.133 19.000 -0.045 0.000 0.822 97 A HN 0.737 nan 8.150 nan 0.000 0.444 98 E N -0.910 119.226 120.200 -0.106 0.000 2.208 98 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 98 E C 1.795 178.252 176.600 -0.238 0.000 0.988 98 E CA 0.705 57.052 56.400 -0.089 0.000 0.828 98 E CB -0.149 29.570 29.700 0.032 0.000 0.763 98 E HN 0.481 nan 8.360 nan 0.000 0.478 99 L N 1.149 122.170 121.223 -0.336 0.000 2.201 99 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 99 L C 2.433 179.149 176.870 -0.258 0.000 1.105 99 L CA 1.946 56.543 54.840 -0.406 0.000 0.775 99 L CB -0.620 41.134 42.059 -0.509 0.000 0.913 99 L HN 0.169 nan 8.230 nan 0.000 0.440 100 T N -3.881 110.566 114.554 -0.180 0.000 2.995 100 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 100 T C 1.743 176.393 174.700 -0.082 0.000 1.091 100 T CA 0.807 62.846 62.100 -0.103 0.000 1.128 100 T CB -0.421 68.400 68.868 -0.080 0.000 0.891 100 T HN 0.318 nan 8.240 nan 0.000 0.492 101 A N 0.842 123.601 122.820 -0.101 0.000 1.975 101 A HA 0.390 4.710 4.320 -0.000 0.000 0.215 101 A C 2.166 179.689 177.584 -0.103 0.000 1.170 101 A CA 0.848 52.844 52.037 -0.067 0.000 0.656 101 A CB -0.552 18.430 19.000 -0.030 0.000 0.821 101 A HN 0.475 nan 8.150 nan 0.000 0.449 102 L N -1.732 119.348 121.223 -0.237 0.000 2.068 102 L HA 0.227 4.567 4.340 -0.000 0.000 0.204 102 L C -0.306 176.334 176.870 -0.384 0.000 1.076 102 L CA 1.654 56.241 54.840 -0.421 0.000 0.753 102 L CB -0.243 41.331 42.059 -0.808 0.000 0.910 102 L HN 0.190 nan 8.230 nan 0.000 0.439 103 F N 0.417 120.314 119.950 -0.088 0.000 2.453 103 F HA 0.446 4.973 4.527 -0.001 0.000 0.358 103 F C -1.792 173.965 175.800 -0.073 0.000 1.129 103 F CA -2.915 55.043 58.000 -0.070 0.000 1.200 103 F CB 0.234 39.183 39.000 -0.084 0.000 1.431 103 F HN -0.043 nan 8.300 nan 0.000 0.503 104 P HA -0.120 nan 4.420 nan 0.000 0.220 104 P C 1.114 178.433 177.300 0.033 0.000 1.148 104 P CA 1.223 64.347 63.100 0.039 0.000 0.803 104 P CB 0.395 32.111 31.700 0.027 0.000 0.782 105 E N -0.010 120.219 120.200 0.048 0.000 2.153 105 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 105 E C 0.964 177.555 176.600 -0.014 0.000 0.988 105 E CA 0.813 57.219 56.400 0.010 0.000 0.811 105 E CB -0.626 29.070 29.700 -0.006 0.000 0.746 105 E HN 0.196 nan 8.360 nan 0.000 0.466 106 A N 1.216 124.030 122.820 -0.009 0.000 2.274 106 A HA 0.413 4.733 4.320 -0.000 0.000 0.309 106 A C 0.362 177.919 177.584 -0.045 0.000 1.226 106 A CA -0.626 51.382 52.037 -0.050 0.000 0.853 106 A CB 0.213 19.164 19.000 -0.082 0.000 1.146 106 A HN 0.154 nan 8.150 nan 0.000 0.518 107 T N 0.294 114.817 114.554 -0.052 0.000 2.766 107 T HA 0.243 4.593 4.350 -0.000 0.000 0.295 107 T C 1.364 176.027 174.700 -0.060 0.000 1.024 107 T CA 0.463 62.534 62.100 -0.048 0.000 1.018 107 T CB 0.341 69.185 68.868 -0.041 0.000 1.002 107 T HN 0.484 nan 8.240 nan 0.000 0.532 108 T N 1.260 115.782 114.554 -0.053 0.000 2.684 108 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 108 T C 2.283 176.955 174.700 -0.046 0.000 1.036 108 T CA 1.568 63.636 62.100 -0.053 0.000 1.148 108 T CB -0.869 67.975 68.868 -0.040 0.000 0.863 108 T HN 0.810 nan 8.240 nan 0.000 0.436 109 A N 1.555 124.350 122.820 -0.041 0.000 2.168 109 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 109 A C 1.851 179.400 177.584 -0.059 0.000 1.152 109 A CA 0.847 52.861 52.037 -0.039 0.000 0.716 109 A CB -0.241 18.740 19.000 -0.031 0.000 0.794 109 A HN 0.343 nan 8.150 nan 0.000 0.465 110 N N 0.233 118.885 118.700 -0.081 0.000 2.268 110 N HA 0.072 4.812 4.740 -0.000 0.000 0.204 110 N C -0.276 175.124 175.510 -0.183 0.000 1.124 110 N CA 0.192 53.168 53.050 -0.123 0.000 0.838 110 N CB 0.296 38.714 38.487 -0.116 0.000 0.994 110 N HN 0.638 nan 8.380 nan 0.000 0.489 111 Q N 0.474 120.198 119.800 -0.127 0.000 2.230 111 Q HA 0.370 4.710 4.340 -0.000 0.000 0.253 111 Q C -0.344 175.627 176.000 -0.048 0.000 0.919 111 Q CA -0.407 55.334 55.803 -0.103 0.000 0.908 111 Q CB 1.684 30.397 28.738 -0.042 0.000 1.245 111 Q HN -0.177 nan 8.270 nan 0.000 0.437 112 K N 0.996 121.347 120.400 -0.081 0.000 2.471 112 K HA 0.536 4.856 4.320 -0.000 0.000 0.252 112 K C -1.557 174.930 176.600 -0.189 0.000 0.938 112 K CA -0.455 55.779 56.287 -0.089 0.000 0.796 112 K CB 1.630 34.046 32.500 -0.140 0.000 1.161 112 K HN 0.636 nan 8.250 nan 0.000 0.425 113 A N 5.458 128.056 122.820 -0.371 0.000 2.454 113 A HA 0.372 4.692 4.320 -0.000 0.000 0.260 113 A C -0.243 177.073 177.584 -0.447 0.000 1.106 113 A CA -0.423 51.127 52.037 -0.812 0.000 0.780 113 A CB -0.254 18.368 19.000 -0.631 0.000 1.044 113 A HN 0.786 nan 8.150 nan 0.000 0.498 114 L N 1.987 122.898 121.223 -0.520 0.000 2.461 114 L HA 0.111 4.451 4.340 -0.000 0.000 0.272 114 L C 0.938 177.616 176.870 -0.319 0.000 1.197 114 L CA -0.093 54.462 54.840 -0.475 0.000 0.836 114 L CB 0.479 41.987 42.059 -0.918 0.000 1.105 114 L HN 0.828 nan 8.230 nan 0.000 0.477 115 E N 0.628 120.713 120.200 -0.192 0.000 2.478 115 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 115 E C -0.949 175.721 176.600 0.117 0.000 1.045 115 E CA 0.347 56.747 56.400 -0.001 0.000 0.868 115 E CB 0.062 29.820 29.700 0.098 0.000 0.885 115 E HN 0.489 nan 8.360 nan 0.000 0.505 116 Y N -1.732 118.627 120.300 0.098 0.000 2.630 116 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 116 Y C 0.345 176.401 175.900 0.259 0.000 1.051 116 Y CA -1.750 56.436 58.100 0.143 0.000 1.121 116 Y CB 0.409 38.944 38.460 0.124 0.000 1.299 116 Y HN -0.192 nan 8.280 nan 0.000 0.498 117 T N -1.777 112.964 114.554 0.312 0.000 2.902 117 T HA 0.183 4.533 4.350 -0.000 0.000 0.280 117 T C 0.616 175.281 174.700 -0.058 0.000 0.992 117 T CA -0.422 61.759 62.100 0.134 0.000 1.015 117 T CB 1.241 70.139 68.868 0.051 0.000 1.044 117 T HN 0.865 nan 8.240 nan 0.000 0.520 118 E N 0.707 120.554 120.200 -0.588 0.000 2.502 118 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 118 E C -0.188 176.102 176.600 -0.517 0.000 1.062 118 E CA -0.142 55.662 56.400 -0.992 0.000 0.867 118 E CB -0.348 28.501 29.700 -1.418 0.000 0.888 118 E HN 0.830 nan 8.360 nan 0.000 0.510 119 D N 0.361 120.586 120.400 -0.292 0.000 2.362 119 D HA -0.065 4.574 4.640 -0.000 0.000 0.242 119 D C 0.547 176.763 176.300 -0.140 0.000 1.132 119 D CA -0.458 53.404 54.000 -0.230 0.000 0.907 119 D CB 0.651 41.395 40.800 -0.093 0.000 1.195 119 D HN 0.015 nan 8.370 nan 0.000 0.429 120 Y N 0.196 120.460 120.300 -0.060 0.000 2.165 120 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 120 Y C 2.914 178.804 175.900 -0.017 0.000 1.155 120 Y CA 1.316 59.397 58.100 -0.031 0.000 1.164 120 Y CB -0.093 38.355 38.460 -0.020 0.000 0.978 120 Y HN 0.435 nan 8.280 nan 0.000 0.513 121 Q N -0.688 119.203 119.800 0.151 0.000 2.077 121 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 121 Q C 2.559 178.591 176.000 0.053 0.000 0.989 121 Q CA 2.063 57.914 55.803 0.081 0.000 0.853 121 Q CB -0.410 28.364 28.738 0.059 0.000 0.907 121 Q HN 0.384 nan 8.270 nan 0.000 0.418 122 S N 0.160 115.894 115.700 0.057 0.000 2.383 122 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 122 S C 1.909 176.526 174.600 0.028 0.000 1.026 122 S CA 0.724 58.961 58.200 0.062 0.000 0.981 122 S CB -0.176 63.090 63.200 0.109 0.000 0.818 122 S HN 0.318 nan 8.310 nan 0.000 0.472 123 I N 1.133 121.750 120.570 0.078 0.000 2.252 123 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 123 I C 2.614 178.689 176.117 -0.070 0.000 1.102 123 I CA 1.443 62.756 61.300 0.022 0.000 1.385 123 I CB -0.464 37.634 38.000 0.164 0.000 1.064 123 I HN 0.377 nan 8.210 nan 0.000 0.414 124 E N 1.042 121.243 120.200 0.002 0.000 2.110 124 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 124 E C 2.134 178.696 176.600 -0.065 0.000 0.988 124 E CA 1.336 57.721 56.400 -0.024 0.000 0.804 124 E CB -0.080 29.625 29.700 0.008 0.000 0.745 124 E HN 0.401 nan 8.360 nan 0.000 0.458 125 K N 1.003 121.365 120.400 -0.064 0.000 2.057 125 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 125 K C 1.687 178.207 176.600 -0.133 0.000 1.049 125 K CA 1.557 57.798 56.287 -0.076 0.000 0.931 125 K CB -0.008 32.461 32.500 -0.051 0.000 0.714 125 K HN 0.003 nan 8.250 nan 0.000 0.440 126 N N 0.379 118.937 118.700 -0.238 0.000 2.459 126 N HA -0.077 4.663 4.740 -0.000 0.000 0.181 126 N C 1.382 176.742 175.510 -0.249 0.000 1.046 126 N CA 1.022 53.870 53.050 -0.337 0.000 0.904 126 N CB 0.090 38.101 38.487 -0.794 0.000 0.964 126 N HN 0.385 nan 8.380 nan 0.000 0.444 127 A N 0.604 123.309 122.820 -0.191 0.000 2.169 127 A HA -0.030 4.289 4.320 -0.000 0.000 0.212 127 A C 0.528 178.041 177.584 -0.118 0.000 1.153 127 A CA 0.111 52.053 52.037 -0.158 0.000 0.756 127 A CB -0.076 18.840 19.000 -0.140 0.000 0.813 127 A HN 0.313 nan 8.150 nan 0.000 0.471 128 Q N -0.858 118.883 119.800 -0.098 0.000 2.454 128 Q HA -0.169 4.171 4.340 -0.000 0.000 0.341 128 Q C -0.971 174.996 176.000 -0.055 0.000 1.437 128 Q CA 0.534 56.296 55.803 -0.070 0.000 0.935 128 Q CB -1.615 27.084 28.738 -0.065 0.000 1.164 128 Q HN 0.715 nan 8.270 nan 0.000 0.373 129 I N 0.888 121.429 120.570 -0.049 0.000 2.312 129 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 129 I C 1.643 177.744 176.117 -0.026 0.000 1.031 129 I CA 0.208 61.486 61.300 -0.035 0.000 1.293 129 I CB 1.090 39.070 38.000 -0.034 0.000 1.403 129 I HN 0.324 nan 8.210 nan 0.000 0.484 130 T N 1.294 115.836 114.554 -0.020 0.000 3.044 130 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 130 T C 0.649 175.342 174.700 -0.012 0.000 1.081 130 T CA -0.223 61.868 62.100 -0.016 0.000 1.040 130 T CB -0.068 68.791 68.868 -0.015 0.000 0.962 130 T HN 0.623 nan 8.240 nan 0.000 0.506 131 Q N 1.084 120.878 119.800 -0.011 0.000 2.256 131 Q HA 0.560 4.900 4.340 -0.000 0.000 0.232 131 Q C 1.358 177.352 176.000 -0.010 0.000 0.965 131 Q CA -0.618 55.179 55.803 -0.009 0.000 0.908 131 Q CB 0.312 29.045 28.738 -0.008 0.000 1.209 131 Q HN 0.217 nan 8.270 nan 0.000 0.489 132 G N 2.389 111.184 108.800 -0.008 0.000 2.684 132 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.342 132 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.342 132 G C 0.428 175.323 174.900 -0.008 0.000 1.316 132 G CA 0.916 46.012 45.100 -0.007 0.000 0.994 132 G HN 1.053 nan 8.290 nan 0.000 0.541 133 D N 0.797 121.192 120.400 -0.009 0.000 2.363 133 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 133 D C 1.228 177.521 176.300 -0.012 0.000 1.020 133 D CA 1.088 55.082 54.000 -0.009 0.000 0.892 133 D CB -0.213 40.581 40.800 -0.009 0.000 0.900 133 D HN 0.883 nan 8.370 nan 0.000 0.531 134 K N -0.895 119.496 120.400 -0.015 0.000 3.391 134 K HA -0.165 4.155 4.320 -0.000 0.000 0.307 134 K C 0.043 176.630 176.600 -0.023 0.000 1.304 134 K CA 0.879 57.155 56.287 -0.018 0.000 0.904 134 K CB -2.214 30.277 32.500 -0.016 0.000 1.293 134 K HN 0.521 nan 8.250 nan 0.000 0.470 135 S N -0.216 115.468 115.700 -0.027 0.000 2.767 135 S HA 0.435 4.905 4.470 -0.000 0.000 0.300 135 S C 1.226 175.797 174.600 -0.049 0.000 1.123 135 S CA -0.434 57.744 58.200 -0.038 0.000 0.992 135 S CB 1.903 65.077 63.200 -0.044 0.000 1.138 135 S HN 0.326 nan 8.310 nan 0.000 0.550 136 R N 0.626 121.081 120.500 -0.075 0.000 2.200 136 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 136 R C 1.871 178.124 176.300 -0.079 0.000 1.127 136 R CA 1.560 57.611 56.100 -0.083 0.000 0.989 136 R CB -0.626 29.586 30.300 -0.147 0.000 0.869 136 R HN 0.732 nan 8.270 nan 0.000 0.459 137 K N 1.181 121.533 120.400 -0.080 0.000 2.103 137 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 137 K C 1.515 178.089 176.600 -0.045 0.000 1.048 137 K CA 1.740 57.991 56.287 -0.060 0.000 0.930 137 K CB 0.103 32.577 32.500 -0.043 0.000 0.716 137 K HN 0.202 nan 8.250 nan 0.000 0.444 138 E N 0.644 120.823 120.200 -0.035 0.000 2.338 138 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 138 E C 1.860 178.445 176.600 -0.024 0.000 1.007 138 E CA 0.701 57.086 56.400 -0.025 0.000 0.849 138 E CB -0.003 29.686 29.700 -0.018 0.000 0.774 138 E HN 0.453 nan 8.360 nan 0.000 0.506 139 L N -0.277 120.934 121.223 -0.020 0.000 2.418 139 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 139 L C 1.291 178.123 176.870 -0.065 0.000 1.125 139 L CA 0.467 55.314 54.840 0.011 0.000 0.835 139 L CB -0.484 41.631 42.059 0.093 0.000 0.953 139 L HN 0.135 nan 8.230 nan 0.000 0.454 140 G N 0.239 108.967 108.800 -0.120 0.000 2.698 140 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.225 140 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.225 140 G C -0.939 173.753 174.900 -0.347 0.000 1.345 140 G CA -0.541 44.410 45.100 -0.248 0.000 0.871 140 G HN 0.049 nan 8.290 nan 0.000 0.540 141 L N -0.233 120.589 121.223 -0.669 0.000 2.389 141 L HA 0.862 5.202 4.340 -0.000 0.000 0.249 141 L C 0.637 176.969 176.870 -0.897 0.000 1.083 141 L CA -0.304 54.108 54.840 -0.714 0.000 0.876 141 L CB 2.279 43.905 42.059 -0.721 0.000 1.489 141 L HN 2.548 nan 8.230 nan 0.000 0.412 142 G N -0.100 108.405 108.800 -0.492 0.000 2.402 142 G HA2 0.044 4.003 3.960 -0.000 0.000 0.666 142 G HA3 0.044 4.003 3.960 -0.000 0.000 0.666 142 G C -0.112 174.614 174.900 -0.290 0.000 1.402 142 G CA -0.758 44.184 45.100 -0.263 0.000 0.920 142 G HN 0.340 nan 8.290 nan 0.000 0.651 143 I N 0.639 120.993 120.570 -0.361 0.000 2.179 143 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 143 I C 2.325 178.247 176.117 -0.325 0.000 1.088 143 I CA 1.908 62.963 61.300 -0.409 0.000 1.357 143 I CB -0.714 36.893 38.000 -0.654 0.000 1.051 143 I HN 0.589 nan 8.210 nan 0.000 0.409 144 D N 0.608 120.819 120.400 -0.315 0.000 2.144 144 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 144 D C 2.123 178.248 176.300 -0.290 0.000 0.984 144 D CA 0.830 54.674 54.000 -0.259 0.000 0.834 144 D CB -0.260 40.407 40.800 -0.222 0.000 0.955 144 D HN 0.181 nan 8.370 nan 0.000 0.465 145 L N 0.487 121.501 121.223 -0.348 0.000 2.093 145 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 145 L C 2.029 178.630 176.870 -0.448 0.000 1.085 145 L CA 1.143 55.686 54.840 -0.496 0.000 0.755 145 L CB -0.608 41.151 42.059 -0.500 0.000 0.904 145 L HN 0.003 nan 8.230 nan 0.000 0.435 146 L N -0.989 120.061 121.223 -0.288 0.000 2.046 146 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 146 L C 2.294 179.082 176.870 -0.138 0.000 1.077 146 L CA 1.837 56.560 54.840 -0.195 0.000 0.747 146 L CB -0.851 41.061 42.059 -0.245 0.000 0.896 146 L HN 0.369 nan 8.230 nan 0.000 0.432 147 L N -0.589 120.534 121.223 -0.166 0.000 2.017 147 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 147 L C 2.683 179.502 176.870 -0.085 0.000 1.073 147 L CA 2.519 57.292 54.840 -0.111 0.000 0.745 147 L CB -1.173 40.816 42.059 -0.117 0.000 0.894 147 L HN 0.656 nan 8.230 nan 0.000 0.432 148 T N -3.191 111.275 114.554 -0.147 0.000 2.777 148 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 148 T C 1.977 176.710 174.700 0.055 0.000 1.040 148 T CA 1.529 63.564 62.100 -0.109 0.000 1.141 148 T CB -1.030 67.718 68.868 -0.201 0.000 0.868 148 T HN 0.391 nan 8.240 nan 0.000 0.444 149 F N 0.398 120.329 119.950 -0.032 0.000 2.206 149 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 149 F C 2.817 178.637 175.800 0.034 0.000 1.090 149 F CA 0.707 58.721 58.000 0.023 0.000 1.323 149 F CB -0.238 38.797 39.000 0.060 0.000 1.028 149 F HN 0.137 nan 8.300 nan 0.000 0.492 150 M N 0.420 120.146 119.600 0.210 0.000 2.117 150 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 150 M C 1.963 178.194 176.300 -0.115 0.000 1.065 150 M CA 1.804 57.073 55.300 -0.053 0.000 1.114 150 M CB -0.299 32.306 32.600 0.009 0.000 1.361 150 M HN 0.020 nan 8.290 nan 0.000 0.408 151 E N 0.332 120.514 120.200 -0.029 0.000 2.268 151 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 151 E C 1.811 178.392 176.600 -0.031 0.000 0.995 151 E CA 1.177 57.558 56.400 -0.032 0.000 0.836 151 E CB -0.283 29.406 29.700 -0.018 0.000 0.763 151 E HN 0.615 nan 8.360 nan 0.000 0.491 152 A N 0.981 123.797 122.820 -0.007 0.000 2.168 152 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 152 A C 2.259 179.800 177.584 -0.072 0.000 1.152 152 A CA 1.202 53.231 52.037 -0.012 0.000 0.716 152 A CB -0.190 18.833 19.000 0.038 0.000 0.794 152 A HN 0.193 nan 8.150 nan 0.000 0.465 153 V N -2.794 117.031 119.914 -0.148 0.000 3.621 153 V HA 0.170 4.290 4.120 -0.000 0.000 0.263 153 V C 0.541 176.568 176.094 -0.111 0.000 1.272 153 V CA 0.285 62.484 62.300 -0.168 0.000 1.080 153 V CB -0.970 30.662 31.823 -0.318 0.000 0.816 153 V HN 0.521 nan 8.190 nan 0.000 0.451 154 N N 2.257 120.892 118.700 -0.109 0.000 2.416 154 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 154 N C -0.245 175.246 175.510 -0.032 0.000 1.195 154 N CA -0.053 52.959 53.050 -0.063 0.000 0.943 154 N CB 0.017 38.472 38.487 -0.055 0.000 1.115 154 N HN 0.487 nan 8.380 nan 0.000 0.481 155 K N 0.809 121.199 120.400 -0.017 0.000 3.096 155 K HA -0.157 4.163 4.320 -0.000 0.000 0.266 155 K C -0.974 175.622 176.600 -0.008 0.000 1.043 155 K CA 0.742 57.024 56.287 -0.009 0.000 0.758 155 K CB -0.694 31.800 32.500 -0.009 0.000 1.260 155 K HN 0.590 nan 8.250 nan 0.000 0.481 156 K N -0.466 119.930 120.400 -0.006 0.000 2.444 156 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 156 K C -0.247 176.357 176.600 0.006 0.000 0.993 156 K CA -0.542 55.742 56.287 -0.006 0.000 0.847 156 K CB 1.672 34.161 32.500 -0.018 0.000 1.340 156 K HN 0.148 nan 8.250 nan 0.000 0.446 157 A N 1.281 124.104 122.820 0.006 0.000 2.445 157 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 157 A C 0.336 177.926 177.584 0.011 0.000 1.075 157 A CA -0.063 51.984 52.037 0.016 0.000 0.777 157 A CB 0.087 19.094 19.000 0.011 0.000 1.013 157 A HN 0.660 nan 8.150 nan 0.000 0.493 158 R N 1.420 121.936 120.500 0.027 0.000 2.489 158 R HA 0.384 4.724 4.340 -0.000 0.000 0.287 158 R C -1.426 174.868 176.300 -0.011 0.000 1.053 158 R CA 0.135 56.235 56.100 -0.001 0.000 1.036 158 R CB 0.188 30.501 30.300 0.022 0.000 0.966 158 R HN 0.411 nan 8.270 nan 0.000 0.432 159 V N 6.223 126.118 119.914 -0.033 0.000 2.524 159 V HA 0.076 4.196 4.120 -0.000 0.000 0.297 159 V C 1.043 177.111 176.094 -0.043 0.000 1.035 159 V CA -0.715 61.567 62.300 -0.031 0.000 0.867 159 V CB 1.687 33.489 31.823 -0.034 0.000 1.004 159 V HN 0.784 nan 8.190 nan 0.000 0.426 160 V N 3.884 123.783 119.914 -0.026 0.000 2.324 160 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 160 V C 2.390 178.437 176.094 -0.080 0.000 1.060 160 V CA 2.738 65.023 62.300 -0.024 0.000 1.042 160 V CB -0.511 31.310 31.823 -0.004 0.000 0.650 160 V HN 0.980 nan 8.190 nan 0.000 0.450 161 K N 0.190 120.535 120.400 -0.091 0.000 2.057 161 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 161 K C 1.993 178.496 176.600 -0.161 0.000 1.049 161 K CA 1.917 58.130 56.287 -0.125 0.000 0.931 161 K CB -0.199 32.242 32.500 -0.098 0.000 0.714 161 K HN 0.469 nan 8.250 nan 0.000 0.440 162 N N 1.232 119.849 118.700 -0.138 0.000 2.142 162 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 162 N C 1.670 177.077 175.510 -0.173 0.000 1.023 162 N CA 1.420 54.367 53.050 -0.172 0.000 0.852 162 N CB -0.290 38.131 38.487 -0.110 0.000 0.998 162 N HN 0.453 nan 8.380 nan 0.000 0.424 163 E N 0.857 120.981 120.200 -0.126 0.000 2.051 163 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 163 E C 1.777 178.337 176.600 -0.067 0.000 0.991 163 E CA 1.266 57.594 56.400 -0.119 0.000 0.799 163 E CB -0.070 29.585 29.700 -0.074 0.000 0.748 163 E HN 0.292 nan 8.360 nan 0.000 0.449 164 A N 1.164 123.942 122.820 -0.069 0.000 1.933 164 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 164 A C 2.206 179.706 177.584 -0.139 0.000 1.175 164 A CA 1.390 53.387 52.037 -0.066 0.000 0.628 164 A CB -0.433 18.457 19.000 -0.183 0.000 0.814 164 A HN 0.203 nan 8.150 nan 0.000 0.444 165 R N -1.863 118.473 120.500 -0.273 0.000 2.075 165 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 165 R C 2.036 178.061 176.300 -0.458 0.000 1.126 165 R CA 1.513 57.315 56.100 -0.498 0.000 0.963 165 R CB -0.495 29.234 30.300 -0.952 0.000 0.858 165 R HN 0.652 nan 8.270 nan 0.000 0.435 166 F N 1.662 121.340 119.950 -0.454 0.000 2.069 166 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 166 F C 1.908 177.629 175.800 -0.132 0.000 1.113 166 F CA 1.454 59.307 58.000 -0.245 0.000 1.214 166 F CB -0.227 38.615 39.000 -0.263 0.000 0.978 166 F HN -0.104 nan 8.300 nan 0.000 0.474 167 L N 0.252 121.265 121.223 -0.349 0.000 2.013 167 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 167 L C 2.579 179.354 176.870 -0.159 0.000 1.073 167 L CA 1.521 56.190 54.840 -0.285 0.000 0.753 167 L CB -0.944 41.132 42.059 0.029 0.000 0.890 167 L HN 0.297 nan 8.230 nan 0.000 0.432 168 L N -0.645 120.538 121.223 -0.066 0.000 2.042 168 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 168 L C 2.531 179.407 176.870 0.010 0.000 1.076 168 L CA 1.099 55.964 54.840 0.041 0.000 0.749 168 L CB -0.409 41.659 42.059 0.015 0.000 0.893 168 L HN 0.284 nan 8.230 nan 0.000 0.432 169 I N -0.184 120.354 120.570 -0.055 0.000 2.333 169 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 169 I C 2.812 178.861 176.117 -0.113 0.000 1.106 169 I CA 1.445 62.723 61.300 -0.037 0.000 1.411 169 I CB -1.609 36.440 38.000 0.082 0.000 1.082 169 I HN 0.137 nan 8.210 nan 0.000 0.420 170 A N 1.148 123.776 122.820 -0.320 0.000 1.930 170 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 170 A C 2.379 179.980 177.584 0.029 0.000 1.175 170 A CA 1.235 53.107 52.037 -0.275 0.000 0.627 170 A CB -0.709 17.879 19.000 -0.688 0.000 0.815 170 A HN 0.354 nan 8.150 nan 0.000 0.443 171 I N -0.588 119.993 120.570 0.018 0.000 2.179 171 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 171 I C 2.773 178.983 176.117 0.155 0.000 1.088 171 I CA 1.493 62.860 61.300 0.112 0.000 1.357 171 I CB -0.412 37.648 38.000 0.101 0.000 1.051 171 I HN 0.425 nan 8.210 nan 0.000 0.409 172 Q N -0.064 119.828 119.800 0.153 0.000 2.119 172 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 172 Q C 1.896 178.001 176.000 0.175 0.000 0.972 172 Q CA 1.149 57.047 55.803 0.158 0.000 0.847 172 Q CB -0.017 28.777 28.738 0.093 0.000 0.903 172 Q HN 0.458 nan 8.270 nan 0.000 0.433 173 M N 0.032 119.740 119.600 0.181 0.000 2.563 173 M HA 0.027 4.507 4.480 -0.000 0.000 0.231 173 M C 1.149 177.704 176.300 0.426 0.000 1.136 173 M CA 0.800 56.275 55.300 0.292 0.000 1.026 173 M CB -0.208 32.521 32.600 0.215 0.000 1.597 173 M HN 0.299 nan 8.290 nan 0.000 0.495 174 T N -3.368 111.377 114.554 0.318 0.000 3.425 174 T HA 0.336 4.686 4.350 -0.000 0.000 0.225 174 T C 1.794 176.554 174.700 0.101 0.000 0.992 174 T CA 0.492 62.761 62.100 0.282 0.000 1.174 174 T CB -0.185 68.887 68.868 0.341 0.000 1.240 174 T HN 0.100 nan 8.240 nan 0.000 0.350 175 A N 1.751 124.620 122.820 0.081 0.000 1.897 175 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 175 A C 2.308 179.855 177.584 -0.062 0.000 1.181 175 A CA 1.344 53.369 52.037 -0.020 0.000 0.620 175 A CB -0.616 18.382 19.000 -0.004 0.000 0.821 175 A HN 0.552 nan 8.150 nan 0.000 0.443 176 E N 0.173 120.409 120.200 0.059 0.000 2.152 176 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 176 E C 2.257 178.939 176.600 0.137 0.000 0.983 176 E CA 1.540 58.021 56.400 0.135 0.000 0.818 176 E CB -0.639 29.215 29.700 0.257 0.000 0.758 176 E HN 0.626 nan 8.360 nan 0.000 0.467 177 V N -0.552 119.437 119.914 0.125 0.000 2.548 177 V HA -0.006 4.114 4.120 -0.000 0.000 0.249 177 V C 2.387 178.477 176.094 -0.007 0.000 1.055 177 V CA 1.485 63.856 62.300 0.119 0.000 1.065 177 V CB -0.980 30.969 31.823 0.210 0.000 0.681 177 V HN 0.116 nan 8.190 nan 0.000 0.462 178 A N 0.813 123.585 122.820 -0.080 0.000 1.933 178 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 178 A C 2.449 179.897 177.584 -0.227 0.000 1.175 178 A CA 1.918 53.863 52.037 -0.155 0.000 0.628 178 A CB -0.512 18.385 19.000 -0.172 0.000 0.814 178 A HN 0.567 nan 8.150 nan 0.000 0.444 179 R N -2.157 118.109 120.500 -0.390 0.000 2.090 179 R HA 0.066 4.406 4.340 -0.000 0.000 0.228 179 R C -0.646 175.190 176.300 -0.773 0.000 1.110 179 R CA 0.645 56.304 56.100 -0.735 0.000 0.973 179 R CB -0.034 29.386 30.300 -1.468 0.000 0.869 179 R HN 0.467 nan 8.270 nan 0.000 0.440 180 F N -0.255 119.611 119.950 -0.141 0.000 2.496 180 F HA 0.398 4.925 4.527 0.000 0.000 0.341 180 F C 0.929 176.626 175.800 -0.171 0.000 1.134 180 F CA -0.935 56.926 58.000 -0.232 0.000 0.968 180 F CB 1.442 40.224 39.000 -0.362 0.000 1.205 180 F HN -0.313 nan 8.300 nan 0.000 0.436 181 R N 1.011 121.511 120.500 -0.001 0.000 2.189 181 R HA -0.184 4.156 4.340 -0.000 0.000 0.223 181 R C 1.566 177.878 176.300 0.019 0.000 1.092 181 R CA 1.021 57.127 56.100 0.009 0.000 0.989 181 R CB -0.223 30.083 30.300 0.011 0.000 0.876 181 R HN 0.725 nan 8.270 nan 0.000 0.457 182 Y N 1.662 121.873 120.300 -0.148 0.000 2.114 182 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 182 Y C 1.870 177.750 175.900 -0.033 0.000 1.165 182 Y CA 1.595 59.627 58.100 -0.113 0.000 1.148 182 Y CB -0.187 38.146 38.460 -0.210 0.000 0.972 182 Y HN -0.075 nan 8.280 nan 0.000 0.504 183 I N 0.020 120.574 120.570 -0.027 0.000 2.286 183 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 183 I C 2.604 178.743 176.117 0.038 0.000 1.104 183 I CA 1.596 62.897 61.300 0.001 0.000 1.397 183 I CB -0.632 37.459 38.000 0.153 0.000 1.072 183 I HN 0.314 nan 8.210 nan 0.000 0.417 184 Q N 1.569 121.417 119.800 0.079 0.000 2.077 184 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 184 Q C 1.867 177.912 176.000 0.075 0.000 0.989 184 Q CA 2.250 58.138 55.803 0.142 0.000 0.853 184 Q CB -0.148 28.646 28.738 0.093 0.000 0.907 184 Q HN 0.582 nan 8.270 nan 0.000 0.418 185 N N -0.251 118.428 118.700 -0.036 0.000 2.223 185 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 185 N C 1.877 177.277 175.510 -0.184 0.000 1.016 185 N CA 0.809 53.806 53.050 -0.088 0.000 0.863 185 N CB -0.033 38.391 38.487 -0.104 0.000 0.983 185 N HN 0.235 nan 8.380 nan 0.000 0.429 186 L N 0.505 121.553 121.223 -0.292 0.000 2.017 186 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 186 L C 2.239 178.789 176.870 -0.533 0.000 1.073 186 L CA 0.912 55.479 54.840 -0.456 0.000 0.745 186 L CB -0.544 41.271 42.059 -0.406 0.000 0.894 186 L HN 0.065 nan 8.230 nan 0.000 0.432 187 V N -0.660 119.186 119.914 -0.114 0.000 2.287 187 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 187 V C 2.572 178.706 176.094 0.067 0.000 1.053 187 V CA 2.391 64.734 62.300 0.072 0.000 1.027 187 V CB -0.738 31.200 31.823 0.192 0.000 0.646 187 V HN 0.459 nan 8.190 nan 0.000 0.447 188 T N -0.632 113.980 114.554 0.096 0.000 2.708 188 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 188 T C 1.981 176.694 174.700 0.022 0.000 1.037 188 T CA 1.696 63.858 62.100 0.102 0.000 1.146 188 T CB -0.209 68.691 68.868 0.052 0.000 0.865 188 T HN 0.424 nan 8.240 nan 0.000 0.435 189 K N 1.085 121.432 120.400 -0.089 0.000 2.147 189 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 189 K C 1.593 178.118 176.600 -0.125 0.000 1.049 189 K CA 0.945 57.162 56.287 -0.117 0.000 0.936 189 K CB 0.070 32.462 32.500 -0.179 0.000 0.722 189 K HN 0.215 nan 8.250 nan 0.000 0.446 190 N N -0.084 118.491 118.700 -0.207 0.000 2.235 190 N HA 0.019 4.759 4.740 -0.000 0.000 0.209 190 N C -0.521 174.977 175.510 -0.020 0.000 1.122 190 N CA -0.117 52.830 53.050 -0.173 0.000 0.845 190 N CB 0.301 38.536 38.487 -0.420 0.000 1.004 190 N HN 0.021 nan 8.380 nan 0.000 0.499 191 F N 3.791 123.682 119.950 -0.098 0.000 2.623 191 F HA 0.022 4.549 4.527 -0.000 0.000 0.383 191 F C -0.971 174.804 175.800 -0.042 0.000 1.077 191 F CA -0.834 57.129 58.000 -0.062 0.000 1.268 191 F CB 0.982 39.949 39.000 -0.055 0.000 1.053 191 F HN 0.070 nan 8.300 nan 0.000 0.571 192 P HA 0.059 nan 4.420 nan 0.000 0.266 192 P C -0.782 176.265 177.300 -0.421 0.000 1.381 192 P CA 0.008 62.596 63.100 -0.853 0.000 0.940 192 P CB 0.058 31.323 31.700 -0.725 0.000 1.435 193 N N 1.615 120.205 118.700 -0.184 0.000 2.371 193 N HA 0.022 4.762 4.740 -0.000 0.000 0.243 193 N C 0.349 175.846 175.510 -0.022 0.000 1.287 193 N CA 0.082 53.077 53.050 -0.092 0.000 0.911 193 N CB 1.019 39.495 38.487 -0.019 0.000 1.142 193 N HN 0.146 nan 8.380 nan 0.000 0.451 194 K N 0.632 120.978 120.400 -0.089 0.000 2.326 194 K HA 0.187 4.507 4.320 -0.000 0.000 0.275 194 K C -0.958 175.629 176.600 -0.022 0.000 1.018 194 K CA -0.004 56.186 56.287 -0.162 0.000 0.962 194 K CB 0.221 32.597 32.500 -0.207 0.000 0.953 194 K HN 0.495 nan 8.250 nan 0.000 0.475 195 F N -0.172 119.713 119.950 -0.109 0.000 2.662 195 F HA 0.387 4.914 4.527 -0.000 0.000 0.312 195 F C -1.050 174.715 175.800 -0.060 0.000 1.113 195 F CA -1.508 56.445 58.000 -0.077 0.000 0.951 195 F CB 0.602 39.559 39.000 -0.071 0.000 1.344 195 F HN 0.316 nan 8.300 nan 0.000 0.462 196 D N 1.401 121.880 120.400 0.132 0.000 2.372 196 D HA 0.250 4.890 4.640 -0.000 0.000 0.243 196 D C -0.044 176.313 176.300 0.096 0.000 1.121 196 D CA 0.230 54.256 54.000 0.043 0.000 0.898 196 D CB 1.743 42.584 40.800 0.070 0.000 1.202 196 D HN 0.654 nan 8.370 nan 0.000 0.428 197 S N 0.469 116.169 115.700 -0.001 0.000 2.686 197 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 197 S C -0.637 174.015 174.600 0.086 0.000 1.194 197 S CA -0.508 57.722 58.200 0.050 0.000 0.990 197 S CB 0.703 63.888 63.200 -0.026 0.000 1.029 197 S HN 0.555 nan 8.310 nan 0.000 0.560 198 D N -0.291 120.173 120.400 0.106 0.000 2.664 198 D HA 0.386 5.026 4.640 -0.000 0.000 0.292 198 D C 0.085 176.427 176.300 0.071 0.000 1.214 198 D CA -0.690 53.367 54.000 0.095 0.000 0.932 198 D CB -0.136 40.744 40.800 0.133 0.000 1.420 198 D HN 0.314 nan 8.370 nan 0.000 0.471 199 N N -0.395 118.336 118.700 0.052 0.000 2.331 199 N HA -0.101 4.639 4.740 -0.000 0.000 0.180 199 N C 1.278 176.802 175.510 0.023 0.000 1.019 199 N CA 0.709 53.779 53.050 0.034 0.000 0.881 199 N CB -0.091 38.417 38.487 0.035 0.000 0.972 199 N HN 0.515 nan 8.380 nan 0.000 0.435 200 K N 0.954 121.353 120.400 -0.001 0.000 2.097 200 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 200 K C 1.761 178.314 176.600 -0.078 0.000 1.050 200 K CA 0.664 56.841 56.287 -0.182 0.000 0.938 200 K CB 0.084 32.313 32.500 -0.451 0.000 0.718 200 K HN -0.154 nan 8.250 nan 0.000 0.442 201 V N 1.770 121.768 119.914 0.140 0.000 2.255 201 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 201 V C 2.330 178.454 176.094 0.050 0.000 1.051 201 V CA 1.574 63.988 62.300 0.191 0.000 1.018 201 V CB -0.387 31.542 31.823 0.177 0.000 0.641 201 V HN 0.348 nan 8.190 nan 0.000 0.445 202 I N -0.171 120.403 120.570 0.007 0.000 2.179 202 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 202 I C 2.572 178.683 176.117 -0.010 0.000 1.088 202 I CA 1.689 62.969 61.300 -0.033 0.000 1.357 202 I CB -1.431 36.549 38.000 -0.034 0.000 1.051 202 I HN 0.450 nan 8.210 nan 0.000 0.409 203 Q N -0.248 119.554 119.800 0.003 0.000 2.084 203 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 203 Q C 2.316 178.309 176.000 -0.011 0.000 0.978 203 Q CA 1.537 57.360 55.803 0.033 0.000 0.844 203 Q CB -0.235 28.573 28.738 0.116 0.000 0.898 203 Q HN 0.299 nan 8.270 nan 0.000 0.426 204 F N 1.378 121.242 119.950 -0.144 0.000 2.069 204 F HA -0.206 4.321 4.527 0.000 0.000 0.298 204 F C 2.134 177.579 175.800 -0.591 0.000 1.113 204 F CA 1.540 59.215 58.000 -0.542 0.000 1.214 204 F CB -0.366 37.964 39.000 -1.118 0.000 0.978 204 F HN 0.099 nan 8.300 nan 0.000 0.474 205 E N -0.278 119.801 120.200 -0.201 0.000 2.130 205 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 205 E C 2.090 178.837 176.600 0.244 0.000 0.998 205 E CA 1.843 58.292 56.400 0.082 0.000 0.806 205 E CB -0.352 29.399 29.700 0.084 0.000 0.738 205 E HN 0.415 nan 8.360 nan 0.000 0.459 206 V N -2.313 117.703 119.914 0.171 0.000 3.623 206 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 206 V C 1.259 177.502 176.094 0.247 0.000 1.248 206 V CA 0.789 63.216 62.300 0.212 0.000 1.156 206 V CB 0.656 32.566 31.823 0.146 0.000 0.870 206 V HN -0.024 nan 8.190 nan 0.000 0.453 207 S N -0.989 114.869 115.700 0.263 0.000 2.593 207 S HA 0.157 4.627 4.470 -0.000 0.000 0.236 207 S C 0.797 175.606 174.600 0.347 0.000 0.991 207 S CA -0.330 58.017 58.200 0.245 0.000 0.963 207 S CB -0.166 63.081 63.200 0.078 0.000 0.865 207 S HN 0.833 nan 8.310 nan 0.000 0.488 208 W N 3.491 124.987 121.300 0.326 0.000 2.318 208 W HA -0.118 4.542 4.660 -0.000 0.000 0.313 208 W C 2.172 178.804 176.519 0.189 0.000 1.221 208 W CA 1.297 58.858 57.345 0.361 0.000 1.266 208 W CB -0.412 29.264 29.460 0.359 0.000 1.150 208 W HN 0.282 nan 8.180 nan 0.000 0.496 209 R N 0.530 121.144 120.500 0.189 0.000 2.066 209 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 209 R C 2.423 178.721 176.300 -0.002 0.000 1.131 209 R CA 1.638 57.715 56.100 -0.039 0.000 0.955 209 R CB -0.575 29.754 30.300 0.049 0.000 0.851 209 R HN 0.031 nan 8.270 nan 0.000 0.432 210 K N 0.395 120.855 120.400 0.099 0.000 2.097 210 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 210 K C 2.086 178.740 176.600 0.089 0.000 1.049 210 K CA 1.425 57.795 56.287 0.138 0.000 0.933 210 K CB -0.078 32.593 32.500 0.285 0.000 0.717 210 K HN 0.251 nan 8.250 nan 0.000 0.442 211 I N 0.472 121.033 120.570 -0.015 0.000 2.179 211 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 211 I C 2.216 178.354 176.117 0.035 0.000 1.088 211 I CA 1.147 62.409 61.300 -0.064 0.000 1.357 211 I CB -0.205 37.766 38.000 -0.048 0.000 1.051 211 I HN 0.069 nan 8.210 nan 0.000 0.409 212 S N 0.238 115.915 115.700 -0.039 0.000 2.368 212 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 212 S C 2.101 176.686 174.600 -0.024 0.000 1.030 212 S CA 2.052 60.215 58.200 -0.061 0.000 0.999 212 S CB -0.604 62.417 63.200 -0.298 0.000 0.844 212 S HN 0.649 nan 8.310 nan 0.000 0.459 213 T N 0.584 115.100 114.554 -0.064 0.000 2.951 213 T HA 0.171 4.521 4.350 -0.000 0.000 0.268 213 T C 1.856 176.580 174.700 0.040 0.000 1.073 213 T CA 0.918 62.987 62.100 -0.050 0.000 1.134 213 T CB -0.386 68.439 68.868 -0.071 0.000 0.884 213 T HN 0.328 nan 8.240 nan 0.000 0.479 214 A N 1.520 124.351 122.820 0.018 0.000 1.930 214 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 214 A C 2.348 180.051 177.584 0.198 0.000 1.175 214 A CA 1.033 53.046 52.037 -0.040 0.000 0.627 214 A CB -0.714 17.936 19.000 -0.583 0.000 0.815 214 A HN 0.575 nan 8.150 nan 0.000 0.443 215 I N -2.080 118.649 120.570 0.266 0.000 2.252 215 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 215 I C 2.459 178.657 176.117 0.134 0.000 1.102 215 I CA 1.658 63.096 61.300 0.229 0.000 1.385 215 I CB -0.457 37.657 38.000 0.190 0.000 1.064 215 I HN 0.537 nan 8.210 nan 0.000 0.414 216 Y N 1.567 121.837 120.300 -0.050 0.000 2.070 216 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 216 Y C 2.265 178.084 175.900 -0.136 0.000 1.148 216 Y CA 2.015 59.971 58.100 -0.239 0.000 1.125 216 Y CB -0.443 37.711 38.460 -0.511 0.000 0.975 216 Y HN 0.065 nan 8.280 nan 0.000 0.492 217 G N -2.050 106.845 108.800 0.158 0.000 3.126 217 G HA2 0.024 3.984 3.960 -0.000 0.000 0.224 217 G HA3 0.024 3.984 3.960 -0.000 0.000 0.224 217 G C 0.140 175.088 174.900 0.080 0.000 1.142 217 G CA 0.565 45.718 45.100 0.090 0.000 0.759 217 G HN 0.371 nan 8.290 nan 0.000 0.550 218 D N -0.122 120.358 120.400 0.133 0.000 2.636 218 D HA 0.440 5.080 4.640 -0.000 0.000 0.270 218 D C 0.266 176.733 176.300 0.279 0.000 1.430 218 D CA -0.094 54.028 54.000 0.203 0.000 0.796 218 D CB 0.656 41.620 40.800 0.272 0.000 1.117 218 D HN 0.209 nan 8.370 nan 0.000 0.480 219 A N 0.731 123.649 122.820 0.162 0.000 2.414 219 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 219 A C -0.935 176.652 177.584 0.004 0.000 1.054 219 A CA -0.761 51.324 52.037 0.080 0.000 0.724 219 A CB 1.901 20.871 19.000 -0.049 0.000 1.267 219 A HN -0.008 nan 8.150 nan 0.000 0.418 220 K N 2.505 122.898 120.400 -0.011 0.000 2.507 220 K HA 0.282 4.602 4.320 -0.000 0.000 0.251 220 K C -0.918 175.663 176.600 -0.031 0.000 0.943 220 K CA -0.424 55.851 56.287 -0.020 0.000 0.794 220 K CB 0.908 33.405 32.500 -0.004 0.000 1.188 220 K HN 0.712 nan 8.250 nan 0.000 0.428 221 N N 2.678 121.357 118.700 -0.034 0.000 2.727 221 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 221 N C 0.640 176.120 175.510 -0.051 0.000 1.048 221 N CA 1.714 54.744 53.050 -0.033 0.000 0.714 221 N CB -1.348 37.126 38.487 -0.020 0.000 0.959 221 N HN 1.156 nan 8.380 nan 0.000 0.544 222 G N -2.281 106.469 108.800 -0.083 0.000 2.162 222 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 222 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 222 G C 0.034 174.822 174.900 -0.187 0.000 0.976 222 G CA 0.776 45.799 45.100 -0.128 0.000 0.655 222 G HN 1.309 nan 8.290 nan 0.000 0.533 223 V N -0.504 119.320 119.914 -0.151 0.000 2.588 223 V HA 0.812 4.932 4.120 -0.000 0.000 0.304 223 V C 0.101 176.161 176.094 -0.056 0.000 1.042 223 V CA -1.750 60.476 62.300 -0.123 0.000 0.877 223 V CB 1.209 33.020 31.823 -0.020 0.000 0.996 223 V HN 0.304 nan 8.190 nan 0.000 0.425 224 F N 4.799 124.810 119.950 0.101 0.000 2.471 224 F HA 0.347 4.874 4.527 -0.000 0.000 0.353 224 F C 1.736 177.616 175.800 0.132 0.000 1.113 224 F CA -0.171 57.915 58.000 0.144 0.000 1.262 224 F CB 0.809 39.963 39.000 0.257 0.000 1.146 224 F HN 0.586 nan 8.300 nan 0.000 0.578 225 N N 1.816 120.723 118.700 0.346 0.000 2.381 225 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 225 N C -0.132 175.472 175.510 0.157 0.000 1.025 225 N CA 0.957 54.125 53.050 0.196 0.000 0.888 225 N CB -0.046 38.532 38.487 0.152 0.000 0.965 225 N HN 0.608 nan 8.380 nan 0.000 0.438 226 K N -0.923 119.589 120.400 0.187 0.000 2.533 226 K HA 0.328 4.648 4.320 -0.000 0.000 0.284 226 K C -1.588 175.027 176.600 0.025 0.000 1.025 226 K CA -0.853 55.459 56.287 0.042 0.000 0.900 226 K CB 1.131 33.577 32.500 -0.090 0.000 1.519 226 K HN -0.347 nan 8.250 nan 0.000 0.432 227 D N 0.606 120.956 120.400 -0.085 0.000 2.414 227 D HA 0.168 4.808 4.640 -0.000 0.000 0.242 227 D C -0.842 175.229 176.300 -0.383 0.000 1.129 227 D CA 0.557 54.498 54.000 -0.098 0.000 0.885 227 D CB 0.283 41.016 40.800 -0.112 0.000 1.198 227 D HN 0.281 nan 8.370 nan 0.000 0.437 228 Y N 0.168 120.283 120.300 -0.309 0.000 2.509 228 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 228 Y C -0.001 175.513 175.900 -0.643 0.000 1.038 228 Y CA -0.837 56.911 58.100 -0.587 0.000 1.089 228 Y CB 1.929 39.883 38.460 -0.844 0.000 1.241 228 Y HN 0.147 nan 8.280 nan 0.000 0.468 229 D N 1.139 121.083 120.400 -0.761 0.000 2.855 229 D HA 0.280 4.920 4.640 -0.000 0.000 0.241 229 D C -1.163 174.575 176.300 -0.937 0.000 1.277 229 D CA -0.425 53.160 54.000 -0.691 0.000 0.918 229 D CB 0.647 41.196 40.800 -0.420 0.000 1.462 229 D HN 0.312 nan 8.370 nan 0.000 0.559 230 F N 1.795 121.436 119.950 -0.514 0.000 2.639 230 F HA 0.410 4.937 4.527 0.000 0.000 0.302 230 F C 1.913 177.445 175.800 -0.447 0.000 1.097 230 F CA 0.125 57.852 58.000 -0.455 0.000 1.294 230 F CB 0.997 39.706 39.000 -0.486 0.000 1.027 230 F HN 0.632 nan 8.300 nan 0.000 0.550 231 G N 0.391 108.972 108.800 -0.366 0.000 2.201 231 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.212 231 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.212 231 G C 0.480 175.302 174.900 -0.129 0.000 0.994 231 G CA 0.119 45.108 45.100 -0.185 0.000 0.644 231 G HN 0.361 nan 8.290 nan 0.000 0.508 232 F N 0.312 120.207 119.950 -0.092 0.000 2.791 232 F HA 0.637 5.164 4.527 -0.000 0.000 0.308 232 F C 0.900 176.665 175.800 -0.057 0.000 1.138 232 F CA -0.851 57.090 58.000 -0.099 0.000 1.294 232 F CB 0.429 39.321 39.000 -0.180 0.000 0.975 232 F HN 1.160 nan 8.300 nan 0.000 0.512 233 G N 0.786 109.503 108.800 -0.137 0.000 2.484 233 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.685 233 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.685 233 G C -1.285 173.529 174.900 -0.143 0.000 1.294 233 G CA -1.491 43.564 45.100 -0.074 0.000 0.879 233 G HN 0.271 nan 8.290 nan 0.000 0.646 234 K N -0.371 119.979 120.400 -0.085 0.000 2.350 234 K HA 0.520 4.840 4.320 -0.000 0.000 0.279 234 K C 0.047 176.654 176.600 0.012 0.000 1.027 234 K CA -0.338 55.900 56.287 -0.082 0.000 0.969 234 K CB 1.517 33.978 32.500 -0.065 0.000 0.954 234 K HN 0.415 nan 8.250 nan 0.000 0.474 235 V N 3.098 123.045 119.914 0.055 0.000 2.735 235 V HA 0.313 4.433 4.120 -0.000 0.000 0.310 235 V C 0.279 176.569 176.094 0.327 0.000 1.061 235 V CA -0.670 61.761 62.300 0.218 0.000 0.913 235 V CB 1.820 33.851 31.823 0.346 0.000 1.005 235 V HN 0.765 nan 8.190 nan 0.000 0.428 236 R N 1.362 122.062 120.500 0.334 0.000 2.470 236 R HA 0.287 4.627 4.340 -0.000 0.000 0.210 236 R C 0.245 176.703 176.300 0.263 0.000 0.873 236 R CA 0.382 56.702 56.100 0.365 0.000 1.015 236 R CB 0.520 30.938 30.300 0.196 0.000 1.348 236 R HN 0.622 nan 8.270 nan 0.000 0.650 237 Q N 0.759 120.660 119.800 0.169 0.000 2.274 237 Q HA 0.175 4.515 4.340 -0.000 0.000 0.256 237 Q C 0.853 176.855 176.000 0.003 0.000 0.927 237 Q CA -0.141 55.687 55.803 0.042 0.000 0.939 237 Q CB 1.918 30.694 28.738 0.063 0.000 1.201 237 Q HN -0.036 nan 8.270 nan 0.000 0.426 238 V N 3.540 123.325 119.914 -0.214 0.000 2.490 238 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 238 V C 2.122 178.235 176.094 0.032 0.000 1.061 238 V CA 2.191 64.366 62.300 -0.208 0.000 1.064 238 V CB -0.456 31.159 31.823 -0.346 0.000 0.670 238 V HN 0.776 nan 8.190 nan 0.000 0.461 239 K N -0.403 120.015 120.400 0.030 0.000 2.360 239 K HA -0.204 4.116 4.320 -0.000 0.000 0.201 239 K C 1.314 177.995 176.600 0.135 0.000 1.046 239 K CA 1.648 57.981 56.287 0.076 0.000 0.945 239 K CB -0.405 32.124 32.500 0.049 0.000 0.750 239 K HN 0.328 nan 8.250 nan 0.000 0.464 240 D N 1.521 122.027 120.400 0.177 0.000 2.309 240 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 240 D C 1.729 178.229 176.300 0.333 0.000 0.968 240 D CA 0.719 54.861 54.000 0.237 0.000 0.882 240 D CB 0.062 41.023 40.800 0.269 0.000 0.918 240 D HN 0.298 nan 8.370 nan 0.000 0.503 241 L N -0.118 121.328 121.223 0.371 0.000 2.492 241 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 241 L C 0.414 177.489 176.870 0.341 0.000 1.132 241 L CA 0.143 55.293 54.840 0.517 0.000 0.850 241 L CB -0.275 42.100 42.059 0.527 0.000 0.966 241 L HN -0.078 nan 8.230 nan 0.000 0.454 242 Q N 0.454 120.382 119.800 0.213 0.000 2.439 242 Q HA -0.200 4.140 4.340 -0.000 0.000 0.325 242 Q C -0.265 175.778 176.000 0.072 0.000 1.372 242 Q CA 0.334 56.209 55.803 0.121 0.000 0.909 242 Q CB -0.876 27.934 28.738 0.120 0.000 1.167 242 Q HN 0.321 nan 8.270 nan 0.000 0.418 243 M N -0.696 118.963 119.600 0.098 0.000 2.233 243 M HA 0.168 4.648 4.480 -0.000 0.000 0.350 243 M C 1.523 177.825 176.300 0.003 0.000 1.176 243 M CA 0.717 56.059 55.300 0.069 0.000 1.150 243 M CB 0.801 33.474 32.600 0.121 0.000 1.530 243 M HN 0.367 nan 8.290 nan 0.000 0.459 244 G N 2.176 110.937 108.800 -0.065 0.000 2.743 244 G HA2 0.350 4.310 3.960 -0.000 0.000 0.206 244 G HA3 0.350 4.310 3.960 -0.000 0.000 0.206 244 G C -0.307 174.559 174.900 -0.055 0.000 1.115 244 G CA 0.233 45.292 45.100 -0.068 0.000 0.782 244 G HN 0.450 nan 8.290 nan 0.000 0.524 245 L N 0.486 121.685 121.223 -0.039 0.000 2.565 245 L HA 0.546 4.886 4.340 -0.000 0.000 0.261 245 L C -1.127 175.893 176.870 0.249 0.000 0.932 245 L CA -0.667 54.207 54.840 0.057 0.000 0.878 245 L CB 2.028 44.102 42.059 0.026 0.000 1.333 245 L HN -0.054 nan 8.230 nan 0.000 0.409 246 L N 3.349 124.682 121.223 0.184 0.000 2.352 246 L HA 0.576 4.915 4.340 -0.000 0.000 0.269 246 L C 0.450 177.345 176.870 0.042 0.000 1.034 246 L CA -0.724 54.197 54.840 0.136 0.000 0.806 246 L CB 1.607 43.720 42.059 0.090 0.000 1.244 246 L HN 0.705 nan 8.230 nan 0.000 0.447 247 M N 1.197 120.524 119.600 -0.455 0.000 2.240 247 M HA 0.127 4.607 4.480 -0.000 0.000 0.333 247 M C -0.799 175.458 176.300 -0.073 0.000 1.110 247 M CA -0.186 54.797 55.300 -0.528 0.000 1.173 247 M CB 0.737 32.644 32.600 -1.155 0.000 1.458 247 M HN 0.493 nan 8.290 nan 0.000 0.458 248 Y N 4.535 124.779 120.300 -0.093 0.000 2.465 248 Y HA 0.264 4.814 4.550 0.000 0.000 0.331 248 Y C -0.490 175.387 175.900 -0.038 0.000 1.102 248 Y CA 0.107 58.209 58.100 0.004 0.000 1.358 248 Y CB 0.419 38.864 38.460 -0.025 0.000 1.213 248 Y HN 0.719 nan 8.280 nan 0.000 0.525 249 L N 6.532 127.392 121.223 -0.604 0.000 3.333 249 L HA 0.396 4.736 4.340 -0.000 0.000 0.299 249 L C 0.727 177.081 176.870 -0.860 0.000 1.256 249 L CA 0.218 54.609 54.840 -0.747 0.000 1.037 249 L CB 0.033 41.534 42.059 -0.929 0.000 1.423 249 L HN 1.066 nan 8.230 nan 0.000 0.605 250 G N 0.821 108.868 108.800 -1.255 0.000 2.587 250 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.212 250 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.212 250 G C -0.507 174.355 174.900 -0.063 0.000 1.327 250 G CA -0.699 44.037 45.100 -0.606 0.000 0.898 250 G HN 0.042 nan 8.290 nan 0.000 0.551 251 K N 1.321 121.769 120.400 0.081 0.000 2.382 251 K HA 0.346 4.666 4.320 -0.000 0.000 0.275 251 K C -1.897 174.858 176.600 0.258 0.000 1.009 251 K CA -0.991 55.405 56.287 0.181 0.000 0.970 251 K CB 0.437 33.004 32.500 0.112 0.000 0.934 251 K HN 0.230 nan 8.250 nan 0.000 0.479 252 P HA -0.073 nan 4.420 nan 0.000 0.267 252 P C -0.667 176.576 177.300 -0.094 0.000 1.200 252 P CA 0.086 63.240 63.100 0.089 0.000 0.772 252 P CB 0.341 32.113 31.700 0.121 0.000 0.855 253 K N 0.000 120.167 120.400 -0.389 0.000 2.780 253 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 253 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 253 K CB 0.000 32.374 32.500 -0.211 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543