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 3h2m_1_B DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPX XXXXGGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGXXXXXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.359 176.600 -0.401 0.000 0.988 2 K CA 0.000 56.158 56.287 -0.215 0.000 0.838 2 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 3 W N 3.831 125.065 121.300 -0.110 0.000 2.316 3 W HA 0.099 4.759 4.660 -0.000 0.000 0.321 3 W C 0.728 177.177 176.519 -0.117 0.000 1.203 3 W CA -0.069 57.176 57.345 -0.167 0.000 1.214 3 W CB 0.645 29.900 29.460 -0.342 0.000 1.169 3 W HN 0.227 nan 8.180 nan 0.000 0.561 4 D N 1.205 121.732 120.400 0.212 0.000 2.402 4 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 4 D C -0.512 175.957 176.300 0.282 0.000 1.128 4 D CA -0.171 53.941 54.000 0.187 0.000 0.833 4 D CB -0.631 40.254 40.800 0.142 0.000 0.971 4 D HN 0.372 nan 8.370 nan 0.000 0.503 5 Y N -1.933 118.468 120.300 0.168 0.000 2.615 5 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 5 Y C -1.033 174.921 175.900 0.089 0.000 1.089 5 Y CA -1.453 56.713 58.100 0.110 0.000 1.049 5 Y CB 0.951 39.471 38.460 0.100 0.000 1.296 5 Y HN -0.353 nan 8.280 nan 0.000 0.470 6 D N 1.682 122.159 120.400 0.128 0.000 2.277 6 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 6 D C -0.822 175.568 176.300 0.150 0.000 1.032 6 D CA -0.443 53.572 54.000 0.024 0.000 0.947 6 D CB 2.252 43.082 40.800 0.049 0.000 1.159 6 D HN 0.582 nan 8.370 nan 0.000 0.460 7 L N 1.888 123.151 121.223 0.066 0.000 2.315 7 L HA 0.148 4.488 4.340 -0.000 0.000 0.283 7 L C -0.110 176.833 176.870 0.122 0.000 1.089 7 L CA -0.178 54.748 54.840 0.144 0.000 0.833 7 L CB 0.147 42.279 42.059 0.122 0.000 1.170 7 L HN 0.081 nan 8.230 nan 0.000 0.442 8 R N 4.059 124.640 120.500 0.134 0.000 2.196 8 R HA 0.219 4.559 4.340 -0.000 0.000 0.340 8 R C -0.550 175.816 176.300 0.110 0.000 1.043 8 R CA -0.253 55.911 56.100 0.106 0.000 0.883 8 R CB 0.688 31.044 30.300 0.093 0.000 1.078 8 R HN 0.589 nan 8.270 nan 0.000 0.462 9 C N 3.130 122.500 119.300 0.117 0.000 2.792 9 C HA 0.353 4.813 4.460 -0.000 0.000 0.306 9 C C 1.474 176.580 174.990 0.193 0.000 1.462 9 C CA -0.150 58.963 59.018 0.158 0.000 1.640 9 C CB -0.816 27.005 27.740 0.134 0.000 2.434 9 C HN 1.072 nan 8.230 nan 0.000 0.538 10 G N 2.888 111.776 108.800 0.146 0.000 2.620 10 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.315 10 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.315 10 G C 0.826 175.731 174.900 0.008 0.000 1.179 10 G CA 1.014 46.181 45.100 0.113 0.000 0.971 10 G HN 0.583 nan 8.290 nan 0.000 0.544 11 E N -0.113 120.026 120.200 -0.102 0.000 2.274 11 E HA 0.197 4.547 4.350 -0.000 0.000 0.194 11 E C 0.592 176.920 176.600 -0.453 0.000 0.996 11 E CA 0.858 57.054 56.400 -0.340 0.000 0.840 11 E CB 0.008 29.367 29.700 -0.568 0.000 0.772 11 E HN 0.580 nan 8.360 nan 0.000 0.491 12 Y N 0.294 120.568 120.300 -0.043 0.000 2.419 12 Y HA 0.458 5.008 4.550 -0.000 0.000 0.328 12 Y C 0.217 176.098 175.900 -0.032 0.000 1.162 12 Y CA -0.886 57.175 58.100 -0.066 0.000 1.174 12 Y CB 1.961 40.328 38.460 -0.154 0.000 1.228 12 Y HN -0.321 nan 8.280 nan 0.000 0.473 13 T N 3.508 118.146 114.554 0.140 0.000 2.881 13 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 13 T C -1.032 173.701 174.700 0.056 0.000 1.000 13 T CA -0.719 61.430 62.100 0.082 0.000 0.978 13 T CB 0.653 69.552 68.868 0.051 0.000 0.997 13 T HN 0.371 nan 8.240 nan 0.000 0.443 14 L N 3.748 124.991 121.223 0.034 0.000 2.319 14 L HA 0.491 4.831 4.340 -0.000 0.000 0.281 14 L C 0.304 177.130 176.870 -0.073 0.000 1.005 14 L CA -0.946 53.880 54.840 -0.023 0.000 0.828 14 L CB 1.238 43.304 42.059 0.011 0.000 1.227 14 L HN 0.528 nan 8.230 nan 0.000 0.415 15 N N 3.741 122.376 118.700 -0.107 0.000 2.488 15 N HA 0.190 4.930 4.740 -0.000 0.000 0.274 15 N C 0.355 175.744 175.510 -0.202 0.000 1.111 15 N CA -0.177 52.801 53.050 -0.120 0.000 0.974 15 N CB 1.590 40.025 38.487 -0.087 0.000 1.089 15 N HN 0.612 nan 8.380 nan 0.000 0.465 16 L N 2.900 123.987 121.223 -0.227 0.000 2.592 16 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 16 L C 1.434 178.256 176.870 -0.080 0.000 1.127 16 L CA 0.016 54.667 54.840 -0.316 0.000 0.884 16 L CB -0.074 41.599 42.059 -0.642 0.000 1.065 16 L HN 0.506 nan 8.230 nan 0.000 0.457 17 N N 0.306 118.990 118.700 -0.027 0.000 2.432 17 N HA -0.064 4.676 4.740 -0.000 0.000 0.174 17 N C 1.572 177.061 175.510 -0.036 0.000 1.037 17 N CA 0.773 53.834 53.050 0.019 0.000 0.892 17 N CB 0.274 38.776 38.487 0.026 0.000 1.049 17 N HN 0.478 nan 8.380 nan 0.000 0.442 18 E N 1.502 121.660 120.200 -0.070 0.000 2.106 18 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 18 E C 0.380 176.930 176.600 -0.083 0.000 0.984 18 E CA 0.949 57.306 56.400 -0.072 0.000 0.806 18 E CB -0.088 29.564 29.700 -0.079 0.000 0.750 18 E HN 0.355 nan 8.360 nan 0.000 0.458 19 K N -0.678 119.646 120.400 -0.127 0.000 2.597 19 K HA 0.302 4.622 4.320 -0.000 0.000 0.282 19 K C -1.281 175.214 176.600 -0.175 0.000 0.975 19 K CA -0.825 55.385 56.287 -0.130 0.000 0.867 19 K CB 1.307 33.727 32.500 -0.133 0.000 1.465 19 K HN -0.219 nan 8.250 nan 0.000 0.417 20 T N 2.440 116.923 114.554 -0.119 0.000 2.902 20 T HA 0.170 4.520 4.350 -0.000 0.000 0.301 20 T C 0.085 174.701 174.700 -0.140 0.000 1.012 20 T CA -0.185 61.838 62.100 -0.129 0.000 1.151 20 T CB -0.094 68.751 68.868 -0.038 0.000 0.946 20 T HN 0.312 nan 8.240 nan 0.000 0.542 21 L N 4.175 125.265 121.223 -0.222 0.000 2.292 21 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 21 L C 0.163 177.147 176.870 0.190 0.000 1.065 21 L CA -0.844 53.955 54.840 -0.068 0.000 0.806 21 L CB 0.624 42.553 42.059 -0.217 0.000 1.175 21 L HN 0.423 nan 8.230 nan 0.000 0.431 22 I N 4.273 125.064 120.570 0.367 0.000 2.312 22 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 22 I C 0.103 176.285 176.117 0.109 0.000 1.031 22 I CA -0.133 61.266 61.300 0.165 0.000 1.293 22 I CB 1.162 39.191 38.000 0.049 0.000 1.403 22 I HN 0.739 nan 8.210 nan 0.000 0.484 23 M N 6.043 125.700 119.600 0.095 0.000 2.084 23 M HA 0.489 4.969 4.480 -0.000 0.000 0.351 23 M C 0.168 176.454 176.300 -0.023 0.000 1.240 23 M CA -0.272 55.050 55.300 0.036 0.000 1.083 23 M CB 0.825 33.444 32.600 0.032 0.000 1.593 23 M HN 0.676 nan 8.290 nan 0.000 0.463 24 G N 5.965 114.729 108.800 -0.061 0.000 2.338 24 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 24 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 24 G C -0.540 174.303 174.900 -0.096 0.000 1.140 24 G CA -0.767 44.279 45.100 -0.090 0.000 0.860 24 G HN 0.843 nan 8.290 nan 0.000 0.470 25 I N 2.310 122.813 120.570 -0.111 0.000 2.322 25 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 25 I C 0.112 176.243 176.117 0.024 0.000 1.060 25 I CA -0.556 60.680 61.300 -0.107 0.000 1.309 25 I CB 1.213 39.033 38.000 -0.299 0.000 1.415 25 I HN 0.205 nan 8.210 nan 0.000 0.492 26 L N 7.851 129.095 121.223 0.035 0.000 2.410 26 L HA 0.141 4.481 4.340 -0.000 0.000 0.273 26 L C 0.611 177.596 176.870 0.193 0.000 1.144 26 L CA 0.369 55.299 54.840 0.149 0.000 0.863 26 L CB 0.006 42.105 42.059 0.067 0.000 1.140 26 L HN 0.501 nan 8.230 nan 0.000 0.463 27 N N 3.821 122.692 118.700 0.285 0.000 2.414 27 N HA -0.026 4.714 4.740 -0.000 0.000 0.268 27 N C -1.023 174.505 175.510 0.030 0.000 1.286 27 N CA 0.244 53.303 53.050 0.015 0.000 0.896 27 N CB 0.541 38.809 38.487 -0.366 0.000 1.093 27 N HN 0.426 nan 8.380 nan 0.000 0.480 28 V N 3.858 123.787 119.914 0.024 0.000 2.325 28 V HA 0.299 4.419 4.120 -0.000 0.000 0.280 28 V C -0.579 175.519 176.094 0.006 0.000 1.016 28 V CA -0.319 61.992 62.300 0.018 0.000 0.818 28 V CB 1.273 33.113 31.823 0.028 0.000 1.019 28 V HN 0.626 nan 8.190 nan 0.000 0.434 29 T N 7.111 121.660 114.554 -0.007 0.000 3.141 29 T HA 0.405 4.755 4.350 -0.000 0.000 0.377 29 T C -1.894 172.800 174.700 -0.009 0.000 1.258 29 T CA -0.668 61.425 62.100 -0.011 0.000 1.263 29 T CB 0.914 69.766 68.868 -0.026 0.000 1.066 29 T HN 0.581 nan 8.240 nan 0.000 0.546 37 G N 0.736 109.542 108.800 0.010 0.000 2.179 37 G HA2 0.004 3.964 3.960 -0.000 0.000 0.260 37 G HA3 0.004 3.964 3.960 -0.000 0.000 0.260 37 G C 1.009 175.930 174.900 0.035 0.000 0.977 37 G CA 0.911 46.022 45.100 0.018 0.000 0.641 37 G HN 2.294 nan 8.290 nan 0.000 0.533 38 S N -0.983 114.738 115.700 0.036 0.000 2.589 38 S HA 0.433 4.903 4.470 -0.000 0.000 0.265 38 S C 1.169 175.822 174.600 0.088 0.000 1.342 38 S CA 0.453 58.692 58.200 0.065 0.000 1.005 38 S CB 1.077 64.308 63.200 0.052 0.000 0.909 38 S HN 0.993 nan 8.310 nan 0.000 0.555 39 Y N 2.244 122.547 120.300 0.005 0.000 2.165 39 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 39 Y C 2.175 178.079 175.900 0.007 0.000 1.155 39 Y CA 2.340 60.443 58.100 0.006 0.000 1.164 39 Y CB -0.641 37.823 38.460 0.005 0.000 0.978 39 Y HN 0.740 nan 8.280 nan 0.000 0.513 40 N N 0.393 119.075 118.700 -0.031 0.000 2.188 40 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 40 N C 1.639 177.060 175.510 -0.148 0.000 1.018 40 N CA 1.777 54.754 53.050 -0.121 0.000 0.858 40 N CB -0.286 38.201 38.487 -0.000 0.000 0.989 40 N HN 0.733 nan 8.380 nan 0.000 0.426 41 E N 0.561 120.710 120.200 -0.086 0.000 2.158 41 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 41 E C 1.826 178.372 176.600 -0.091 0.000 0.982 41 E CA 0.630 56.987 56.400 -0.070 0.000 0.823 41 E CB -0.208 29.473 29.700 -0.032 0.000 0.766 41 E HN -0.014 nan 8.360 nan 0.000 0.468 42 V N 1.666 121.514 119.914 -0.111 0.000 2.788 42 V HA -0.163 3.957 4.120 -0.000 0.000 0.251 42 V C 1.924 177.929 176.094 -0.149 0.000 1.068 42 V CA 1.863 64.108 62.300 -0.092 0.000 1.090 42 V CB -0.355 31.442 31.823 -0.042 0.000 0.710 42 V HN 0.276 nan 8.190 nan 0.000 0.467 43 D N 0.908 121.117 120.400 -0.319 0.000 2.123 43 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 43 D C 2.122 178.302 176.300 -0.201 0.000 0.976 43 D CA 1.358 55.135 54.000 -0.371 0.000 0.831 43 D CB -0.083 40.203 40.800 -0.857 0.000 0.974 43 D HN 0.325 nan 8.370 nan 0.000 0.469 44 A N 0.149 122.863 122.820 -0.176 0.000 2.019 44 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 44 A C 2.247 179.818 177.584 -0.023 0.000 1.164 44 A CA 1.897 53.882 52.037 -0.087 0.000 0.644 44 A CB -0.730 18.220 19.000 -0.082 0.000 0.805 44 A HN 0.338 nan 8.150 nan 0.000 0.449 45 A N -0.763 122.040 122.820 -0.028 0.000 1.903 45 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 45 A C 2.154 179.753 177.584 0.025 0.000 1.185 45 A CA 1.313 53.365 52.037 0.024 0.000 0.628 45 A CB -0.725 18.277 19.000 0.004 0.000 0.830 45 A HN 0.315 nan 8.150 nan 0.000 0.446 46 V N 0.345 120.252 119.914 -0.012 0.000 2.343 46 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 46 V C 2.632 178.726 176.094 0.001 0.000 1.051 46 V CA 2.245 64.539 62.300 -0.010 0.000 1.036 46 V CB -0.839 30.974 31.823 -0.017 0.000 0.654 46 V HN 0.498 nan 8.190 nan 0.000 0.451 47 R N -1.072 119.432 120.500 0.007 0.000 2.081 47 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 47 R C 2.392 178.733 176.300 0.069 0.000 1.131 47 R CA 1.742 57.857 56.100 0.025 0.000 0.960 47 R CB -0.472 29.837 30.300 0.016 0.000 0.856 47 R HN 0.683 nan 8.270 nan 0.000 0.436 48 H N -0.171 118.880 119.070 -0.031 0.000 2.403 48 H HA 0.040 4.596 4.556 -0.000 0.000 0.298 48 H C 1.856 177.169 175.328 -0.026 0.000 1.059 48 H CA 0.985 57.018 56.048 -0.024 0.000 1.363 48 H CB 0.266 30.015 29.762 -0.021 0.000 1.410 48 H HN 0.237 nan 8.280 nan 0.000 0.528 49 A N 1.505 124.254 122.820 -0.119 0.000 1.908 49 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 49 A C 2.366 179.871 177.584 -0.132 0.000 1.181 49 A CA 1.551 53.487 52.037 -0.169 0.000 0.627 49 A CB -0.368 18.580 19.000 -0.087 0.000 0.818 49 A HN 0.384 nan 8.150 nan 0.000 0.445 50 K N -0.755 119.603 120.400 -0.071 0.000 2.057 50 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 50 K C 2.169 178.735 176.600 -0.057 0.000 1.050 50 K CA 1.348 57.605 56.287 -0.051 0.000 0.935 50 K CB -0.122 32.366 32.500 -0.020 0.000 0.715 50 K HN 0.695 nan 8.250 nan 0.000 0.439 51 E N 0.896 121.067 120.200 -0.050 0.000 2.077 51 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 51 E C 1.998 178.546 176.600 -0.086 0.000 0.989 51 E CA 1.125 57.503 56.400 -0.037 0.000 0.800 51 E CB 0.055 29.771 29.700 0.027 0.000 0.746 51 E HN 0.256 nan 8.360 nan 0.000 0.452 52 M N 0.307 119.803 119.600 -0.173 0.000 2.132 52 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 52 M C 2.600 178.807 176.300 -0.156 0.000 1.065 52 M CA 1.152 56.339 55.300 -0.189 0.000 1.122 52 M CB -0.345 32.079 32.600 -0.294 0.000 1.365 52 M HN 0.051 nan 8.290 nan 0.000 0.411 53 R N 1.114 121.527 120.500 -0.145 0.000 2.112 53 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 53 R C 1.233 177.471 176.300 -0.104 0.000 1.137 53 R CA 2.389 58.413 56.100 -0.126 0.000 0.944 53 R CB -0.690 29.551 30.300 -0.098 0.000 0.857 53 R HN 0.330 nan 8.270 nan 0.000 0.435 54 D N 0.480 120.834 120.400 -0.076 0.000 2.178 54 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 54 D C 1.555 177.821 176.300 -0.057 0.000 0.980 54 D CA 1.084 55.051 54.000 -0.054 0.000 0.842 54 D CB -0.151 40.628 40.800 -0.035 0.000 0.948 54 D HN 0.503 nan 8.370 nan 0.000 0.472 55 E N -0.611 119.548 120.200 -0.068 0.000 2.481 55 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 55 E C 0.849 177.397 176.600 -0.087 0.000 1.047 55 E CA 0.417 56.780 56.400 -0.061 0.000 0.867 55 E CB 0.408 30.078 29.700 -0.051 0.000 0.858 55 E HN 0.280 nan 8.360 nan 0.000 0.513 56 G N 0.883 109.602 108.800 -0.136 0.000 2.157 56 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.118 56 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.118 56 G C 0.018 174.668 174.900 -0.418 0.000 1.032 56 G CA -0.194 44.777 45.100 -0.216 0.000 0.697 56 G HN 0.349 nan 8.290 nan 0.000 0.495 57 A N -0.423 122.189 122.820 -0.346 0.000 2.327 57 A HA 0.762 5.082 4.320 -0.000 0.000 0.283 57 A C 0.671 177.984 177.584 -0.452 0.000 1.127 57 A CA 0.374 52.195 52.037 -0.359 0.000 0.810 57 A CB 0.425 19.303 19.000 -0.202 0.000 1.066 57 A HN 0.546 nan 8.150 nan 0.000 0.492 58 H N 1.120 120.154 119.070 -0.060 0.000 2.582 58 H HA 0.390 4.946 4.556 -0.000 0.000 0.269 58 H C -0.301 174.969 175.328 -0.098 0.000 0.962 58 H CA 0.591 56.595 56.048 -0.072 0.000 1.230 58 H CB 0.353 30.089 29.762 -0.044 0.000 1.445 58 H HN 0.551 nan 8.280 nan 0.000 0.528 59 I N 0.978 121.547 120.570 -0.001 0.000 2.802 59 I HA 0.221 4.391 4.170 -0.000 0.000 0.298 59 I C -1.162 174.912 176.117 -0.071 0.000 1.176 59 I CA -0.978 60.295 61.300 -0.044 0.000 1.025 59 I CB 3.244 41.254 38.000 0.016 0.000 1.243 59 I HN -0.059 nan 8.210 nan 0.000 0.424 60 I N 2.860 123.381 120.570 -0.081 0.000 2.362 60 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 60 I C -0.744 175.344 176.117 -0.049 0.000 0.994 60 I CA -0.242 61.011 61.300 -0.078 0.000 1.158 60 I CB 1.273 39.223 38.000 -0.082 0.000 1.315 60 I HN 0.538 nan 8.210 nan 0.000 0.451 61 D N 7.205 127.575 120.400 -0.050 0.000 2.232 61 D HA 0.506 5.146 4.640 -0.000 0.000 0.242 61 D C -0.600 175.684 176.300 -0.026 0.000 1.093 61 D CA -0.128 53.848 54.000 -0.040 0.000 0.845 61 D CB 1.014 41.785 40.800 -0.049 0.000 1.124 61 D HN 0.315 nan 8.370 nan 0.000 0.467 62 I N 3.192 123.751 120.570 -0.019 0.000 2.410 62 I HA 0.459 4.629 4.170 -0.000 0.000 0.286 62 I C 0.479 176.591 176.117 -0.008 0.000 1.009 62 I CA -0.938 60.356 61.300 -0.010 0.000 1.111 62 I CB 2.081 40.075 38.000 -0.011 0.000 1.262 62 I HN 0.390 nan 8.210 nan 0.000 0.443 63 G N 4.102 112.904 108.800 0.004 0.000 2.417 63 G HA2 0.577 4.537 3.960 -0.000 0.000 0.320 63 G HA3 0.577 4.537 3.960 -0.000 0.000 0.320 63 G C 0.133 175.038 174.900 0.009 0.000 1.204 63 G CA -0.502 44.603 45.100 0.010 0.000 0.923 63 G HN 0.722 nan 8.290 nan 0.000 0.466 75 S N 3.496 119.197 115.700 0.001 0.000 2.584 75 S HA 0.363 4.833 4.470 -0.000 0.000 0.270 75 S C 1.381 175.969 174.600 -0.019 0.000 1.346 75 S CA 0.024 58.220 58.200 -0.006 0.000 1.018 75 S CB 1.510 64.707 63.200 -0.005 0.000 0.899 75 S HN 0.903 nan 8.310 nan 0.000 0.542 76 V N 1.354 121.252 119.914 -0.028 0.000 2.313 76 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 76 V C 2.625 178.699 176.094 -0.033 0.000 1.070 76 V CA 2.517 64.792 62.300 -0.042 0.000 1.057 76 V CB -1.488 30.311 31.823 -0.040 0.000 0.653 76 V HN 0.836 nan 8.190 nan 0.000 0.450 77 E N 0.286 120.473 120.200 -0.022 0.000 2.023 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 77 E C 2.214 178.804 176.600 -0.016 0.000 1.003 77 E CA 1.649 58.039 56.400 -0.017 0.000 0.809 77 E CB -0.438 29.255 29.700 -0.011 0.000 0.755 77 E HN 0.707 nan 8.360 nan 0.000 0.449 78 E N 0.208 120.401 120.200 -0.013 0.000 2.150 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 78 E C 1.956 178.548 176.600 -0.014 0.000 0.985 78 E CA 1.017 57.411 56.400 -0.010 0.000 0.814 78 E CB 0.012 29.710 29.700 -0.004 0.000 0.752 78 E HN 0.332 nan 8.360 nan 0.000 0.466 79 E N 0.404 120.591 120.200 -0.022 0.000 2.072 79 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 79 E C 1.925 178.505 176.600 -0.033 0.000 0.985 79 E CA 0.886 57.267 56.400 -0.031 0.000 0.801 79 E CB -0.016 29.654 29.700 -0.050 0.000 0.750 79 E HN 0.242 nan 8.360 nan 0.000 0.452 80 I N 1.004 121.553 120.570 -0.035 0.000 2.179 80 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 80 I C 2.472 178.575 176.117 -0.024 0.000 1.088 80 I CA 1.352 62.632 61.300 -0.034 0.000 1.357 80 I CB -0.218 37.762 38.000 -0.033 0.000 1.051 80 I HN 0.042 nan 8.210 nan 0.000 0.409 81 K N 0.212 120.602 120.400 -0.017 0.000 2.103 81 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 81 K C 2.289 178.884 176.600 -0.009 0.000 1.048 81 K CA 1.445 57.725 56.287 -0.010 0.000 0.930 81 K CB -0.204 32.292 32.500 -0.006 0.000 0.716 81 K HN 0.232 nan 8.250 nan 0.000 0.444 82 R N 0.232 120.726 120.500 -0.010 0.000 2.093 82 R HA -0.021 4.319 4.340 -0.000 0.000 0.224 82 R C 2.046 178.339 176.300 -0.011 0.000 1.101 82 R CA 0.788 56.884 56.100 -0.008 0.000 0.979 82 R CB 0.100 30.397 30.300 -0.006 0.000 0.877 82 R HN 0.025 nan 8.270 nan 0.000 0.441 83 V N -0.261 119.642 119.914 -0.018 0.000 2.825 83 V HA -0.043 4.077 4.120 -0.000 0.000 0.246 83 V C 1.943 178.022 176.094 -0.025 0.000 1.068 83 V CA 0.657 62.944 62.300 -0.022 0.000 1.088 83 V CB 0.670 32.476 31.823 -0.029 0.000 0.733 83 V HN 0.159 nan 8.190 nan 0.000 0.468 84 V N 1.268 121.166 119.914 -0.027 0.000 2.287 84 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 84 V C 0.002 176.084 176.094 -0.019 0.000 1.053 84 V CA 2.841 65.124 62.300 -0.029 0.000 1.027 84 V CB -1.402 30.404 31.823 -0.028 0.000 0.646 84 V HN 0.505 nan 8.190 nan 0.000 0.447 85 P HA -0.165 nan 4.420 nan 0.000 0.215 85 P C 1.960 179.259 177.300 -0.003 0.000 1.153 85 P CA 1.687 64.785 63.100 -0.002 0.000 0.853 85 P CB -0.128 31.574 31.700 0.004 0.000 0.788 86 M N -1.759 117.836 119.600 -0.008 0.000 2.159 86 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 86 M C 2.102 178.397 176.300 -0.008 0.000 1.063 86 M CA 1.772 57.067 55.300 -0.008 0.000 1.110 86 M CB -0.872 31.723 32.600 -0.008 0.000 1.374 86 M HN -0.064 nan 8.290 nan 0.000 0.411 87 I N -0.031 120.529 120.570 -0.016 0.000 2.252 87 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 87 I C 2.466 178.576 176.117 -0.013 0.000 1.102 87 I CA 1.311 62.598 61.300 -0.020 0.000 1.385 87 I CB -0.379 37.595 38.000 -0.042 0.000 1.064 87 I HN 0.364 nan 8.210 nan 0.000 0.414 88 Q N 0.521 120.314 119.800 -0.012 0.000 2.124 88 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 88 Q C 2.384 178.392 176.000 0.012 0.000 0.977 88 Q CA 1.793 57.595 55.803 -0.002 0.000 0.850 88 Q CB -0.211 28.526 28.738 -0.001 0.000 0.901 88 Q HN 0.586 nan 8.270 nan 0.000 0.429 89 A N -0.113 122.715 122.820 0.013 0.000 1.903 89 A HA -0.043 4.277 4.320 -0.000 0.000 0.213 89 A C 2.268 179.865 177.584 0.020 0.000 1.185 89 A CA 0.641 52.690 52.037 0.020 0.000 0.628 89 A CB -0.376 18.635 19.000 0.018 0.000 0.830 89 A HN 0.174 nan 8.150 nan 0.000 0.446 90 V N 1.193 121.115 119.914 0.013 0.000 2.261 90 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 90 V C 3.045 179.160 176.094 0.034 0.000 1.047 90 V CA 2.459 64.767 62.300 0.013 0.000 1.015 90 V CB -0.949 30.875 31.823 0.001 0.000 0.642 90 V HN 0.802 nan 8.190 nan 0.000 0.446 91 S N 0.380 116.111 115.700 0.052 0.000 2.400 91 S HA -0.331 4.139 4.470 -0.000 0.000 0.232 91 S C 1.971 176.632 174.600 0.101 0.000 1.025 91 S CA 2.071 60.333 58.200 0.104 0.000 0.993 91 S CB -0.444 62.813 63.200 0.094 0.000 0.808 91 S HN 0.642 nan 8.310 nan 0.000 0.478 92 K N 1.312 121.750 120.400 0.064 0.000 2.062 92 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 92 K C 1.968 178.603 176.600 0.057 0.000 1.051 92 K CA 1.475 57.797 56.287 0.059 0.000 0.941 92 K CB -0.073 32.452 32.500 0.043 0.000 0.719 92 K HN 0.568 nan 8.250 nan 0.000 0.440 93 E N -0.418 119.810 120.200 0.046 0.000 2.452 93 E HA 0.072 4.422 4.350 -0.000 0.000 0.197 93 E C -0.608 176.011 176.600 0.031 0.000 1.022 93 E CA -0.002 56.420 56.400 0.036 0.000 0.890 93 E CB 1.316 31.033 29.700 0.028 0.000 0.918 93 E HN -0.030 nan 8.360 nan 0.000 0.496 94 V N 2.446 122.379 119.914 0.031 0.000 2.525 94 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 94 V C -0.341 175.767 176.094 0.022 0.000 1.034 94 V CA -0.924 61.382 62.300 0.009 0.000 0.863 94 V CB 1.932 33.740 31.823 -0.024 0.000 0.999 94 V HN -0.022 nan 8.190 nan 0.000 0.423 95 K N 6.305 126.722 120.400 0.029 0.000 2.307 95 K HA 0.548 4.868 4.320 -0.000 0.000 0.240 95 K C -0.918 175.574 176.600 -0.180 0.000 1.214 95 K CA 0.147 56.484 56.287 0.083 0.000 1.149 95 K CB 0.240 32.846 32.500 0.177 0.000 1.668 95 K HN 0.491 nan 8.250 nan 0.000 0.314 96 L N 1.796 122.746 121.223 -0.456 0.000 2.424 96 L HA 0.432 4.772 4.340 -0.000 0.000 0.258 96 L C -2.464 173.829 176.870 -0.962 0.000 0.995 96 L CA -2.414 51.998 54.840 -0.714 0.000 0.821 96 L CB 2.776 44.638 42.059 -0.330 0.000 1.383 96 L HN 0.119 nan 8.230 nan 0.000 0.410 97 P HA 0.197 nan 4.420 nan 0.000 0.269 97 P C -0.996 176.209 177.300 -0.158 0.000 1.209 97 P CA 0.246 62.925 63.100 -0.701 0.000 0.776 97 P CB 0.686 32.126 31.700 -0.432 0.000 0.876 98 I N 1.387 122.100 120.570 0.238 0.000 2.406 98 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 98 I C 0.406 176.586 176.117 0.104 0.000 0.999 98 I CA -0.571 60.815 61.300 0.143 0.000 1.124 98 I CB 1.717 39.802 38.000 0.141 0.000 1.289 98 I HN 0.288 nan 8.210 nan 0.000 0.441 99 S N 6.327 122.039 115.700 0.021 0.000 2.508 99 S HA 0.559 5.029 4.470 -0.000 0.000 0.284 99 S C -0.541 174.047 174.600 -0.020 0.000 1.192 99 S CA -0.734 57.462 58.200 -0.007 0.000 1.070 99 S CB 1.867 65.042 63.200 -0.041 0.000 1.004 99 S HN 0.481 nan 8.310 nan 0.000 0.493 100 I N 2.474 123.026 120.570 -0.031 0.000 2.337 100 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 100 I C -0.305 175.791 176.117 -0.036 0.000 1.046 100 I CA -0.449 60.828 61.300 -0.039 0.000 1.324 100 I CB 0.580 38.547 38.000 -0.055 0.000 1.409 100 I HN 0.778 nan 8.210 nan 0.000 0.494 101 D N 6.012 126.396 120.400 -0.028 0.000 2.435 101 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 101 D C -0.626 175.665 176.300 -0.014 0.000 1.215 101 D CA 0.283 54.274 54.000 -0.015 0.000 0.947 101 D CB 0.062 40.861 40.800 -0.002 0.000 1.048 101 D HN 0.563 nan 8.370 nan 0.000 0.512 102 T N 2.517 117.061 114.554 -0.016 0.000 2.894 102 T HA 0.285 4.635 4.350 -0.000 0.000 0.309 102 T C 0.042 174.753 174.700 0.019 0.000 1.208 102 T CA -0.705 61.361 62.100 -0.057 0.000 1.016 102 T CB 0.554 69.352 68.868 -0.117 0.000 1.192 102 T HN 0.269 nan 8.240 nan 0.000 0.491 103 Y N 1.110 121.452 120.300 0.069 0.000 2.449 103 Y HA 0.574 5.124 4.550 -0.000 0.000 0.254 103 Y C 0.499 176.434 175.900 0.058 0.000 1.140 103 Y CA -0.682 57.477 58.100 0.100 0.000 1.272 103 Y CB -0.067 38.542 38.460 0.248 0.000 1.114 103 Y HN 0.229 nan 8.280 nan 0.000 0.525 104 K N 1.190 121.456 120.400 -0.225 0.000 2.201 104 K HA 0.528 4.848 4.320 -0.000 0.000 0.278 104 K C 0.917 177.482 176.600 -0.059 0.000 1.027 104 K CA 0.181 56.381 56.287 -0.146 0.000 0.909 104 K CB 1.665 34.011 32.500 -0.258 0.000 1.062 104 K HN 0.246 nan 8.250 nan 0.000 0.465 105 A N 2.753 125.566 122.820 -0.012 0.000 1.940 105 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 105 A C 2.083 179.663 177.584 -0.008 0.000 1.176 105 A CA 1.917 53.956 52.037 0.004 0.000 0.631 105 A CB -0.293 18.715 19.000 0.014 0.000 0.814 105 A HN 0.858 nan 8.150 nan 0.000 0.446 106 E N -0.273 119.912 120.200 -0.025 0.000 2.112 106 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 106 E C 1.781 178.356 176.600 -0.040 0.000 0.979 106 E CA 1.264 57.649 56.400 -0.025 0.000 0.814 106 E CB -0.305 29.378 29.700 -0.028 0.000 0.762 106 E HN 0.243 nan 8.360 nan 0.000 0.460 107 V N 1.170 121.046 119.914 -0.064 0.000 2.287 107 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 107 V C 2.430 178.481 176.094 -0.072 0.000 1.053 107 V CA 1.913 64.167 62.300 -0.076 0.000 1.027 107 V CB -1.128 30.631 31.823 -0.108 0.000 0.646 107 V HN 0.449 nan 8.190 nan 0.000 0.447 108 A N -0.453 122.330 122.820 -0.061 0.000 1.877 108 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 108 A C 2.359 179.892 177.584 -0.085 0.000 1.186 108 A CA 2.107 54.108 52.037 -0.060 0.000 0.620 108 A CB -0.553 18.431 19.000 -0.026 0.000 0.822 108 A HN 0.461 nan 8.150 nan 0.000 0.443 109 K N -0.679 119.698 120.400 -0.038 0.000 2.015 109 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 109 K C 2.271 178.797 176.600 -0.124 0.000 1.052 109 K CA 1.996 58.264 56.287 -0.032 0.000 0.937 109 K CB -0.251 32.288 32.500 0.065 0.000 0.719 109 K HN 0.553 nan 8.250 nan 0.000 0.446 110 Q N -0.461 119.292 119.800 -0.079 0.000 2.124 110 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 110 Q C 2.113 178.046 176.000 -0.112 0.000 0.977 110 Q CA 1.320 57.075 55.803 -0.080 0.000 0.850 110 Q CB -0.292 28.414 28.738 -0.053 0.000 0.901 110 Q HN 0.395 nan 8.270 nan 0.000 0.429 111 A N 1.239 123.987 122.820 -0.119 0.000 1.908 111 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 111 A C 2.169 179.647 177.584 -0.176 0.000 1.181 111 A CA 1.193 53.157 52.037 -0.122 0.000 0.627 111 A CB -0.655 18.283 19.000 -0.103 0.000 0.818 111 A HN 0.294 nan 8.150 nan 0.000 0.445 112 I N -0.646 119.767 120.570 -0.261 0.000 2.202 112 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 112 I C 2.446 178.346 176.117 -0.361 0.000 1.091 112 I CA 1.124 62.194 61.300 -0.384 0.000 1.368 112 I CB -0.417 37.200 38.000 -0.638 0.000 1.058 112 I HN 0.296 nan 8.210 nan 0.000 0.410 113 E N 1.076 121.080 120.200 -0.327 0.000 2.118 113 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 113 E C 2.216 178.753 176.600 -0.105 0.000 0.992 113 E CA 1.533 57.839 56.400 -0.156 0.000 0.804 113 E CB -0.234 29.421 29.700 -0.075 0.000 0.741 113 E HN 0.501 nan 8.360 nan 0.000 0.458 114 A N -0.402 122.350 122.820 -0.113 0.000 2.168 114 A HA 0.162 4.482 4.320 -0.000 0.000 0.215 114 A C 1.764 179.292 177.584 -0.093 0.000 1.152 114 A CA 1.534 53.522 52.037 -0.083 0.000 0.716 114 A CB 0.028 18.988 19.000 -0.068 0.000 0.794 114 A HN 0.349 nan 8.150 nan 0.000 0.465 115 G N -2.880 105.831 108.800 -0.150 0.000 2.425 115 G HA2 0.259 4.219 3.960 -0.000 0.000 0.177 115 G HA3 0.259 4.219 3.960 -0.000 0.000 0.177 115 G C 0.359 175.023 174.900 -0.392 0.000 0.999 115 G CA 0.015 44.997 45.100 -0.197 0.000 0.723 115 G HN 1.300 nan 8.290 nan 0.000 0.491 116 A N -0.139 122.495 122.820 -0.309 0.000 2.351 116 A HA 0.695 5.015 4.320 -0.000 0.000 0.257 116 A C 0.661 178.023 177.584 -0.371 0.000 1.087 116 A CA 0.745 52.618 52.037 -0.273 0.000 0.798 116 A CB 0.290 19.209 19.000 -0.136 0.000 1.033 116 A HN 0.520 nan 8.150 nan 0.000 0.488 117 H N 0.200 119.269 119.070 -0.001 0.000 2.885 117 H HA 0.442 4.998 4.556 -0.000 0.000 0.260 117 H C -0.509 174.826 175.328 0.010 0.000 0.985 117 H CA 0.302 56.367 56.048 0.028 0.000 1.210 117 H CB 0.380 30.193 29.762 0.086 0.000 1.466 117 H HN 0.465 nan 8.280 nan 0.000 0.493 118 I N 1.059 121.681 120.570 0.088 0.000 2.656 118 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 118 I C -1.048 175.062 176.117 -0.012 0.000 1.144 118 I CA -0.726 60.592 61.300 0.030 0.000 1.038 118 I CB 3.143 41.147 38.000 0.006 0.000 1.244 118 I HN -0.061 nan 8.210 nan 0.000 0.420 119 I N 4.639 125.195 120.570 -0.022 0.000 2.315 119 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 119 I C -0.186 175.901 176.117 -0.050 0.000 1.006 119 I CA -0.297 60.984 61.300 -0.030 0.000 1.265 119 I CB 1.062 39.054 38.000 -0.013 0.000 1.387 119 I HN 0.476 nan 8.210 nan 0.000 0.475 120 N N 5.414 124.083 118.700 -0.052 0.000 2.609 120 N HA 0.124 4.864 4.740 -0.000 0.000 0.234 120 N C -1.122 174.359 175.510 -0.048 0.000 1.001 120 N CA -0.372 52.635 53.050 -0.071 0.000 0.926 120 N CB 0.579 39.021 38.487 -0.074 0.000 1.130 120 N HN 0.391 nan 8.380 nan 0.000 0.510 121 D N 3.331 123.702 120.400 -0.049 0.000 2.412 121 D HA 0.118 4.758 4.640 -0.000 0.000 0.224 121 D C 1.564 177.815 176.300 -0.081 0.000 1.093 121 D CA -0.597 53.402 54.000 -0.001 0.000 0.850 121 D CB 0.543 41.364 40.800 0.034 0.000 1.046 121 D HN 0.624 nan 8.370 nan 0.000 0.507 122 I N 0.042 120.541 120.570 -0.120 0.000 2.916 122 I HA 0.057 4.227 4.170 -0.000 0.000 0.267 122 I C 0.872 176.616 176.117 -0.622 0.000 1.263 122 I CA 0.551 61.585 61.300 -0.444 0.000 1.471 122 I CB -0.143 37.513 38.000 -0.573 0.000 1.089 122 I HN 0.256 nan 8.210 nan 0.000 0.468 123 W N 1.617 122.819 121.300 -0.163 0.000 3.127 123 W HA 0.456 5.116 4.660 -0.000 0.000 0.344 123 W C 1.678 178.116 176.519 -0.135 0.000 1.151 123 W CA 0.332 57.566 57.345 -0.185 0.000 1.765 123 W CB 0.656 29.992 29.460 -0.206 0.000 1.085 123 W HN 0.255 nan 8.180 nan 0.000 0.596 124 G N 1.341 110.166 108.800 0.041 0.000 2.273 124 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.280 124 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.280 124 G C 0.898 175.828 174.900 0.050 0.000 1.047 124 G CA 0.214 45.320 45.100 0.010 0.000 0.869 124 G HN 1.158 nan 8.290 nan 0.000 0.502 125 A N -2.200 120.670 122.820 0.084 0.000 3.021 125 A HA -0.255 4.065 4.320 -0.000 0.000 0.257 125 A C 1.675 179.301 177.584 0.069 0.000 1.277 125 A CA 2.554 54.634 52.037 0.071 0.000 1.012 125 A CB -1.778 17.245 19.000 0.038 0.000 1.147 125 A HN 0.987 nan 8.150 nan 0.000 0.861 126 K N -1.043 119.416 120.400 0.099 0.000 2.284 126 K HA 0.390 4.710 4.320 -0.000 0.000 0.198 126 K C 2.363 178.939 176.600 -0.040 0.000 1.048 126 K CA 0.825 57.143 56.287 0.052 0.000 0.987 126 K CB -0.088 32.471 32.500 0.099 0.000 0.800 126 K HN 0.718 nan 8.250 nan 0.000 0.486 127 A N 1.502 124.288 122.820 -0.057 0.000 1.873 127 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 127 A C 0.533 178.079 177.584 -0.065 0.000 1.186 127 A CA 1.191 53.089 52.037 -0.231 0.000 0.616 127 A CB 0.099 18.927 19.000 -0.287 0.000 0.823 127 A HN 0.182 nan 8.150 nan 0.000 0.442 128 E N -1.260 118.962 120.200 0.036 0.000 2.768 128 E HA 0.194 4.544 4.350 -0.000 0.000 0.290 128 E C -2.375 174.250 176.600 0.041 0.000 1.100 128 E CA -1.631 54.793 56.400 0.041 0.000 0.768 128 E CB 1.618 31.364 29.700 0.076 0.000 1.501 128 E HN 0.129 nan 8.360 nan 0.000 0.384 129 P HA -0.184 nan 4.420 nan 0.000 0.218 129 P C 0.967 178.282 177.300 0.025 0.000 1.146 129 P CA 1.065 64.179 63.100 0.023 0.000 0.813 129 P CB 0.270 31.976 31.700 0.011 0.000 0.778 130 K N -0.799 119.614 120.400 0.021 0.000 2.360 130 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 130 K C 1.989 178.609 176.600 0.033 0.000 1.046 130 K CA 0.618 56.917 56.287 0.021 0.000 0.945 130 K CB -0.635 31.872 32.500 0.011 0.000 0.750 130 K HN 0.207 nan 8.250 nan 0.000 0.464 131 I N 0.886 121.481 120.570 0.040 0.000 2.315 131 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 131 I C 2.098 178.247 176.117 0.053 0.000 1.125 131 I CA 1.148 62.477 61.300 0.049 0.000 1.392 131 I CB -0.017 38.017 38.000 0.056 0.000 1.065 131 I HN 0.127 nan 8.210 nan 0.000 0.424 132 A N -0.164 122.682 122.820 0.044 0.000 1.929 132 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 132 A C 2.126 179.739 177.584 0.049 0.000 1.176 132 A CA 1.379 53.440 52.037 0.040 0.000 0.628 132 A CB -0.535 18.483 19.000 0.029 0.000 0.816 132 A HN 0.517 nan 8.150 nan 0.000 0.444 133 E N -0.235 119.992 120.200 0.045 0.000 2.118 133 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 133 E C 1.948 178.596 176.600 0.080 0.000 0.992 133 E CA 1.356 57.784 56.400 0.046 0.000 0.804 133 E CB -0.243 29.471 29.700 0.023 0.000 0.741 133 E HN 0.432 nan 8.360 nan 0.000 0.458 134 V N 1.265 121.239 119.914 0.101 0.000 2.270 134 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 134 V C 2.357 178.604 176.094 0.255 0.000 1.043 134 V CA 1.806 64.222 62.300 0.194 0.000 1.014 134 V CB -0.766 31.160 31.823 0.173 0.000 0.645 134 V HN 0.314 nan 8.190 nan 0.000 0.447 135 A N 0.193 123.107 122.820 0.157 0.000 1.892 135 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 135 A C 2.440 180.097 177.584 0.122 0.000 1.188 135 A CA 2.491 54.608 52.037 0.134 0.000 0.631 135 A CB -0.969 18.073 19.000 0.071 0.000 0.822 135 A HN 0.603 nan 8.150 nan 0.000 0.447 136 A N -1.403 121.471 122.820 0.090 0.000 1.908 136 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 136 A C 2.184 179.794 177.584 0.042 0.000 1.181 136 A CA 1.895 53.967 52.037 0.058 0.000 0.627 136 A CB -0.968 18.060 19.000 0.047 0.000 0.818 136 A HN 0.790 nan 8.150 nan 0.000 0.445 137 H N -2.246 116.796 119.070 -0.047 0.000 2.363 137 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 137 H C 1.511 176.685 175.328 -0.257 0.000 1.074 137 H CA 1.906 57.843 56.048 -0.185 0.000 1.354 137 H CB -0.056 29.517 29.762 -0.316 0.000 1.397 137 H HN 0.555 nan 8.280 nan 0.000 0.516 138 Y N 0.617 120.925 120.300 0.014 0.000 2.546 138 Y HA 0.020 4.570 4.550 -0.000 0.000 0.287 138 Y C 0.745 176.617 175.900 -0.047 0.000 1.158 138 Y CA 0.850 58.928 58.100 -0.037 0.000 1.307 138 Y CB 0.080 38.571 38.460 0.051 0.000 1.036 138 Y HN 0.270 nan 8.280 nan 0.000 0.532 139 D N -0.398 120.042 120.400 0.067 0.000 2.870 139 D HA -0.157 4.483 4.640 -0.000 0.000 0.228 139 D C -0.533 175.813 176.300 0.078 0.000 1.147 139 D CA 0.798 54.825 54.000 0.044 0.000 0.757 139 D CB -1.144 39.659 40.800 0.005 0.000 1.091 139 D HN 0.135 nan 8.370 nan 0.000 0.429 140 V N -3.404 116.574 119.914 0.106 0.000 2.743 140 V HA 0.821 4.941 4.120 -0.000 0.000 0.301 140 V C -2.144 173.988 176.094 0.063 0.000 1.057 140 V CA -1.758 60.597 62.300 0.093 0.000 1.006 140 V CB 1.544 33.422 31.823 0.092 0.000 1.024 140 V HN -0.096 nan 8.190 nan 0.000 0.473 141 P HA 0.379 nan 4.420 nan 0.000 0.268 141 P C -0.597 176.700 177.300 -0.004 0.000 1.205 141 P CA 0.204 63.320 63.100 0.027 0.000 0.771 141 P CB 0.527 32.243 31.700 0.026 0.000 0.858 142 I N 3.188 123.741 120.570 -0.029 0.000 2.498 142 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 142 I C -0.916 175.145 176.117 -0.094 0.000 1.032 142 I CA -1.244 60.027 61.300 -0.049 0.000 1.073 142 I CB 1.179 39.163 38.000 -0.025 0.000 1.251 142 I HN 0.150 nan 8.210 nan 0.000 0.426 143 I N 7.918 128.417 120.570 -0.119 0.000 2.352 143 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 143 I C -0.495 175.547 176.117 -0.124 0.000 1.036 143 I CA -0.257 60.950 61.300 -0.155 0.000 1.336 143 I CB 0.889 38.772 38.000 -0.194 0.000 1.407 143 I HN 0.387 nan 8.210 nan 0.000 0.497 144 L N 7.542 128.688 121.223 -0.129 0.000 2.287 144 L HA 0.435 4.775 4.340 -0.000 0.000 0.280 144 L C 0.081 176.878 176.870 -0.122 0.000 1.055 144 L CA -0.103 54.671 54.840 -0.111 0.000 0.863 144 L CB 0.537 42.526 42.059 -0.116 0.000 1.245 144 L HN 0.644 nan 8.230 nan 0.000 0.432 145 M N 3.009 122.515 119.600 -0.156 0.000 2.235 145 M HA 0.176 4.656 4.480 -0.000 0.000 0.351 145 M C 0.256 176.445 176.300 -0.184 0.000 1.178 145 M CA -0.376 54.804 55.300 -0.199 0.000 1.143 145 M CB 0.841 33.240 32.600 -0.335 0.000 1.530 145 M HN 0.513 nan 8.290 nan 0.000 0.461 146 H N 4.679 123.629 119.070 -0.200 0.000 2.886 146 H HA 0.171 4.727 4.556 -0.000 0.000 0.329 146 H C -1.317 173.870 175.328 -0.235 0.000 1.044 146 H CA 0.619 56.573 56.048 -0.156 0.000 1.456 146 H CB 0.535 30.241 29.762 -0.093 0.000 1.464 146 H HN 0.659 nan 8.280 nan 0.000 0.573 147 N N 2.944 121.118 118.700 -0.877 0.000 2.823 147 N HA 0.306 5.046 4.740 -0.000 0.000 0.251 147 N C -1.552 173.660 175.510 -0.496 0.000 1.392 147 N CA -0.615 51.986 53.050 -0.748 0.000 0.864 147 N CB 2.068 39.902 38.487 -1.088 0.000 1.481 147 N HN 0.889 nan 8.380 nan 0.000 0.508 148 R N -1.128 119.258 120.500 -0.189 0.000 2.774 148 R HA 0.338 4.678 4.340 -0.000 0.000 0.279 148 R C -0.992 175.420 176.300 0.187 0.000 1.022 148 R CA -0.658 55.502 56.100 0.098 0.000 0.855 148 R CB -0.062 30.237 30.300 -0.001 0.000 1.279 148 R HN 0.342 nan 8.270 nan 0.000 0.485 149 D N -0.317 120.183 120.400 0.166 0.000 2.328 149 D HA 0.073 4.713 4.640 -0.000 0.000 0.221 149 D C -0.584 175.743 176.300 0.046 0.000 1.072 149 D CA 0.015 54.099 54.000 0.139 0.000 0.850 149 D CB -0.368 40.480 40.800 0.079 0.000 0.922 149 D HN 0.591 nan 8.370 nan 0.000 0.516 150 N N -1.383 117.311 118.700 -0.010 0.000 2.647 150 N HA 0.428 5.168 4.740 -0.000 0.000 0.266 150 N C -0.416 175.013 175.510 -0.136 0.000 1.373 150 N CA -0.923 52.088 53.050 -0.065 0.000 0.807 150 N CB 1.230 39.659 38.487 -0.097 0.000 1.513 150 N HN -0.164 nan 8.380 nan 0.000 0.505 151 M N -0.119 119.399 119.600 -0.138 0.000 2.778 151 M HA 0.272 4.752 4.480 -0.000 0.000 0.359 151 M C -0.971 175.182 176.300 -0.245 0.000 1.216 151 M CA -0.291 54.921 55.300 -0.148 0.000 0.935 151 M CB -0.455 32.174 32.600 0.048 0.000 1.330 151 M HN 0.476 nan 8.290 nan 0.000 0.516 152 N N 0.783 119.258 118.700 -0.374 0.000 2.558 152 N HA 0.307 5.047 4.740 -0.000 0.000 0.233 152 N C -1.586 173.734 175.510 -0.318 0.000 1.038 152 N CA -0.249 52.662 53.050 -0.232 0.000 0.934 152 N CB 0.588 39.001 38.487 -0.123 0.000 1.175 152 N HN 0.185 nan 8.380 nan 0.000 0.512 153 Y N 0.703 121.019 120.300 0.027 0.000 2.341 153 Y HA 0.292 4.842 4.550 -0.000 0.000 0.337 153 Y C 1.519 177.431 175.900 0.019 0.000 1.014 153 Y CA -0.931 57.185 58.100 0.027 0.000 1.111 153 Y CB 1.529 40.001 38.460 0.020 0.000 1.194 153 Y HN 0.395 nan 8.280 nan 0.000 0.462 154 R N 2.360 122.956 120.500 0.160 0.000 2.075 154 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 154 R C -0.435 175.925 176.300 0.099 0.000 1.126 154 R CA 1.475 57.636 56.100 0.102 0.000 0.963 154 R CB 0.070 30.416 30.300 0.076 0.000 0.858 154 R HN 0.895 nan 8.270 nan 0.000 0.435 155 N N -0.188 118.582 118.700 0.116 0.000 2.655 155 N HA -0.012 4.728 4.740 -0.000 0.000 0.277 155 N C 0.256 175.786 175.510 0.033 0.000 1.177 155 N CA -0.312 52.773 53.050 0.058 0.000 0.882 155 N CB 0.955 39.467 38.487 0.042 0.000 1.481 155 N HN -0.004 nan 8.380 nan 0.000 0.547 156 L N 4.280 125.472 121.223 -0.052 0.000 1.991 156 L HA -0.197 4.143 4.340 -0.000 0.000 0.221 156 L C 1.656 178.368 176.870 -0.264 0.000 1.079 156 L CA 2.099 56.762 54.840 -0.295 0.000 0.778 156 L CB -0.330 41.511 42.059 -0.362 0.000 0.893 156 L HN 0.741 nan 8.230 nan 0.000 0.437 157 M N -0.936 118.564 119.600 -0.167 0.000 2.200 157 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 157 M C 2.430 178.680 176.300 -0.083 0.000 1.066 157 M CA 1.620 56.833 55.300 -0.144 0.000 1.127 157 M CB -1.708 30.835 32.600 -0.096 0.000 1.379 157 M HN 0.494 nan 8.290 nan 0.000 0.420 158 A N 0.791 123.594 122.820 -0.029 0.000 1.883 158 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 158 A C 1.878 179.490 177.584 0.047 0.000 1.186 158 A CA 2.035 54.085 52.037 0.021 0.000 0.624 158 A CB -0.758 18.264 19.000 0.036 0.000 0.822 158 A HN 0.400 nan 8.150 nan 0.000 0.444 159 D N -0.322 120.117 120.400 0.064 0.000 2.117 159 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 159 D C 2.064 178.425 176.300 0.101 0.000 0.987 159 D CA 1.488 55.573 54.000 0.143 0.000 0.829 159 D CB -0.387 40.605 40.800 0.320 0.000 0.961 159 D HN 0.530 nan 8.370 nan 0.000 0.460 160 M N -0.051 119.486 119.600 -0.105 0.000 2.132 160 M HA -0.081 4.399 4.480 -0.000 0.000 0.263 160 M C 2.345 178.556 176.300 -0.148 0.000 1.065 160 M CA 1.013 56.074 55.300 -0.398 0.000 1.122 160 M CB -0.214 32.003 32.600 -0.639 0.000 1.365 160 M HN -0.042 nan 8.290 nan 0.000 0.411 161 I N 0.531 121.053 120.570 -0.079 0.000 2.163 161 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 161 I C 2.802 178.977 176.117 0.096 0.000 1.085 161 I CA 1.413 62.698 61.300 -0.026 0.000 1.347 161 I CB -0.613 37.400 38.000 0.023 0.000 1.044 161 I HN 0.275 nan 8.210 nan 0.000 0.408 162 A N 0.659 123.578 122.820 0.165 0.000 1.873 162 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 162 A C 1.983 179.688 177.584 0.202 0.000 1.193 162 A CA 2.448 54.615 52.037 0.216 0.000 0.629 162 A CB -0.807 18.289 19.000 0.159 0.000 0.826 162 A HN 0.393 nan 8.150 nan 0.000 0.447 163 D N -0.094 120.423 120.400 0.196 0.000 2.117 163 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 163 D C 1.965 178.369 176.300 0.174 0.000 0.987 163 D CA 1.124 55.258 54.000 0.223 0.000 0.829 163 D CB -0.452 40.580 40.800 0.386 0.000 0.961 163 D HN 0.459 nan 8.370 nan 0.000 0.460 164 L N -0.214 121.088 121.223 0.131 0.000 2.042 164 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 164 L C 2.470 179.308 176.870 -0.053 0.000 1.076 164 L CA 1.056 55.895 54.840 -0.001 0.000 0.749 164 L CB -0.464 41.536 42.059 -0.098 0.000 0.893 164 L HN 0.045 nan 8.230 nan 0.000 0.432 165 Y N 0.542 120.879 120.300 0.062 0.000 2.165 165 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 165 Y C 2.520 178.445 175.900 0.041 0.000 1.155 165 Y CA 1.385 59.518 58.100 0.055 0.000 1.164 165 Y CB -0.582 37.917 38.460 0.065 0.000 0.978 165 Y HN 0.267 nan 8.280 nan 0.000 0.513 166 D N -0.882 119.642 120.400 0.206 0.000 2.123 166 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 166 D C 2.298 178.649 176.300 0.086 0.000 0.992 166 D CA 1.672 55.749 54.000 0.128 0.000 0.833 166 D CB -0.432 40.431 40.800 0.105 0.000 0.954 166 D HN 0.225 nan 8.370 nan 0.000 0.455 167 S N 0.318 116.055 115.700 0.062 0.000 2.356 167 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 167 S C 2.206 176.805 174.600 -0.001 0.000 1.032 167 S CA 0.534 58.747 58.200 0.021 0.000 1.005 167 S CB -0.164 63.030 63.200 -0.009 0.000 0.867 167 S HN 0.264 nan 8.310 nan 0.000 0.449 168 I N 1.122 121.687 120.570 -0.009 0.000 2.286 168 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 168 I C 2.432 178.575 176.117 0.043 0.000 1.115 168 I CA 1.095 62.374 61.300 -0.034 0.000 1.392 168 I CB -0.205 37.781 38.000 -0.024 0.000 1.065 168 I HN 0.175 nan 8.210 nan 0.000 0.418 169 K N 1.822 122.276 120.400 0.090 0.000 2.025 169 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 169 K C 1.879 178.508 176.600 0.049 0.000 1.049 169 K CA 1.644 57.979 56.287 0.080 0.000 0.933 169 K CB -0.384 32.167 32.500 0.085 0.000 0.714 169 K HN 0.214 nan 8.250 nan 0.000 0.438 170 I N 0.772 121.367 120.570 0.041 0.000 2.151 170 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 170 I C 2.372 178.502 176.117 0.022 0.000 1.080 170 I CA 1.425 62.742 61.300 0.029 0.000 1.339 170 I CB -0.610 37.407 38.000 0.028 0.000 1.039 170 I HN 0.282 nan 8.210 nan 0.000 0.409 171 A N 0.891 123.717 122.820 0.011 0.000 1.865 171 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 171 A C 2.340 179.933 177.584 0.016 0.000 1.191 171 A CA 2.118 54.157 52.037 0.003 0.000 0.623 171 A CB -0.565 18.417 19.000 -0.031 0.000 0.826 171 A HN 0.336 nan 8.150 nan 0.000 0.444 172 K N -0.675 119.740 120.400 0.025 0.000 2.057 172 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 172 K C 1.620 178.240 176.600 0.033 0.000 1.050 172 K CA 1.370 57.680 56.287 0.038 0.000 0.935 172 K CB -0.213 32.324 32.500 0.061 0.000 0.715 172 K HN 0.370 nan 8.250 nan 0.000 0.439 173 D N 0.410 120.829 120.400 0.032 0.000 2.182 173 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 173 D C 1.448 177.761 176.300 0.022 0.000 0.986 173 D CA 1.234 55.250 54.000 0.026 0.000 0.847 173 D CB -0.058 40.757 40.800 0.024 0.000 0.942 173 D HN 0.252 nan 8.370 nan 0.000 0.467 174 A N -0.891 121.943 122.820 0.023 0.000 2.238 174 A HA 0.431 4.751 4.320 -0.000 0.000 0.208 174 A C 1.725 179.323 177.584 0.024 0.000 1.177 174 A CA 1.074 53.124 52.037 0.022 0.000 0.804 174 A CB -0.054 18.961 19.000 0.025 0.000 0.823 174 A HN 0.259 nan 8.150 nan 0.000 0.482 175 G N -1.550 107.264 108.800 0.023 0.000 2.144 175 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 175 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 175 G C 0.115 175.028 174.900 0.022 0.000 0.988 175 G CA -0.044 45.069 45.100 0.022 0.000 0.659 175 G HN 0.711 nan 8.290 nan 0.000 0.522 176 V N 1.966 121.894 119.914 0.024 0.000 2.529 176 V HA 0.216 4.336 4.120 -0.000 0.000 0.292 176 V C 1.455 177.564 176.094 0.025 0.000 1.028 176 V CA 0.052 62.366 62.300 0.022 0.000 1.074 176 V CB 0.613 32.445 31.823 0.014 0.000 0.958 176 V HN 0.423 nan 8.190 nan 0.000 0.481 177 R N 3.413 123.925 120.500 0.021 0.000 2.594 177 R HA 0.085 4.425 4.340 -0.000 0.000 0.272 177 R C 0.819 177.144 176.300 0.042 0.000 1.074 177 R CA -0.608 55.504 56.100 0.019 0.000 1.105 177 R CB 0.437 30.733 30.300 -0.007 0.000 1.008 177 R HN 0.668 nan 8.270 nan 0.000 0.472 178 D N 2.440 122.887 120.400 0.079 0.000 2.149 178 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 178 D C 1.219 177.591 176.300 0.120 0.000 1.001 178 D CA 1.719 55.842 54.000 0.206 0.000 0.849 178 D CB 0.166 41.078 40.800 0.187 0.000 0.939 178 D HN 0.544 nan 8.370 nan 0.000 0.449 179 E N 0.189 120.309 120.200 -0.133 0.000 2.265 179 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 179 E C 0.980 177.578 176.600 -0.005 0.000 0.996 179 E CA 0.573 56.761 56.400 -0.354 0.000 0.832 179 E CB -0.249 29.147 29.700 -0.507 0.000 0.756 179 E HN 0.389 nan 8.360 nan 0.000 0.491 180 N N -0.342 118.374 118.700 0.027 0.000 2.268 180 N HA 0.179 4.919 4.740 -0.000 0.000 0.204 180 N C -0.611 174.917 175.510 0.030 0.000 1.124 180 N CA -0.140 52.938 53.050 0.047 0.000 0.838 180 N CB 0.562 39.068 38.487 0.032 0.000 0.994 180 N HN 0.051 nan 8.380 nan 0.000 0.489 181 I N 1.487 122.090 120.570 0.055 0.000 2.354 181 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 181 I C -0.519 175.594 176.117 -0.005 0.000 0.989 181 I CA -0.562 60.702 61.300 -0.059 0.000 1.188 181 I CB 1.273 39.080 38.000 -0.323 0.000 1.342 181 I HN -0.143 nan 8.210 nan 0.000 0.457 182 I N 6.651 127.165 120.570 -0.094 0.000 2.646 182 I HA 0.484 4.654 4.170 -0.000 0.000 0.299 182 I C -0.514 175.527 176.117 -0.126 0.000 1.036 182 I CA -0.512 60.731 61.300 -0.094 0.000 1.074 182 I CB 2.038 39.900 38.000 -0.231 0.000 1.258 182 I HN 0.330 nan 8.210 nan 0.000 0.430 183 L N 3.511 124.695 121.223 -0.065 0.000 2.319 183 L HA 0.659 4.999 4.340 -0.000 0.000 0.267 183 L C -1.218 175.618 176.870 -0.058 0.000 1.011 183 L CA -0.701 54.093 54.840 -0.076 0.000 0.818 183 L CB 2.040 44.072 42.059 -0.045 0.000 1.316 183 L HN 0.524 nan 8.230 nan 0.000 0.432 184 D N 1.224 121.585 120.400 -0.065 0.000 2.990 184 D HA 0.258 4.898 4.640 -0.000 0.000 0.227 184 D C -2.270 174.009 176.300 -0.035 0.000 1.249 184 D CA -1.587 52.382 54.000 -0.053 0.000 0.891 184 D CB 3.009 43.753 40.800 -0.094 0.000 1.647 184 D HN 0.102 nan 8.370 nan 0.000 0.530 185 P HA 0.098 nan 4.420 nan 0.000 0.230 185 P C 0.777 178.087 177.300 0.016 0.000 1.158 185 P CA 0.822 63.902 63.100 -0.032 0.000 0.769 185 P CB 0.098 31.766 31.700 -0.053 0.000 0.807 186 G N 1.084 109.889 108.800 0.008 0.000 2.333 186 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.296 186 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.296 186 G C 0.094 175.099 174.900 0.176 0.000 1.059 186 G CA -0.527 44.592 45.100 0.031 0.000 1.050 186 G HN 0.219 nan 8.290 nan 0.000 0.508 187 I N 0.058 120.684 120.570 0.093 0.000 2.752 187 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 187 I C 1.753 177.887 176.117 0.029 0.000 1.197 187 I CA 1.913 63.192 61.300 -0.036 0.000 1.432 187 I CB -0.010 37.922 38.000 -0.114 0.000 1.359 187 I HN 1.388 nan 8.210 nan 0.000 0.571 188 G N 5.592 114.323 108.800 -0.115 0.000 2.157 188 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 188 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 188 G C -0.154 174.552 174.900 -0.322 0.000 0.979 188 G CA -0.427 44.566 45.100 -0.177 0.000 0.650 188 G HN 0.431 nan 8.290 nan 0.000 0.529 189 F N -0.292 119.610 119.950 -0.080 0.000 2.518 189 F HA 0.640 5.167 4.527 -0.000 0.000 0.323 189 F C 0.938 176.714 175.800 -0.041 0.000 1.129 189 F CA -0.136 57.806 58.000 -0.098 0.000 0.920 189 F CB 2.109 40.993 39.000 -0.194 0.000 1.160 189 F HN 0.963 nan 8.300 nan 0.000 0.440 190 A N 2.332 125.230 122.820 0.129 0.000 2.799 190 A HA -0.257 4.063 4.320 -0.000 0.000 0.287 190 A C -0.175 177.545 177.584 0.228 0.000 1.484 190 A CA 1.171 53.295 52.037 0.144 0.000 0.813 190 A CB -2.163 16.920 19.000 0.139 0.000 1.009 190 A HN 0.670 nan 8.150 nan 0.000 0.545 191 K N -0.027 120.449 120.400 0.126 0.000 2.468 191 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 191 K C 0.383 176.993 176.600 0.016 0.000 0.932 191 K CA -0.107 56.238 56.287 0.097 0.000 0.794 191 K CB 1.789 34.284 32.500 -0.010 0.000 1.241 191 K HN 0.498 nan 8.250 nan 0.000 0.428 192 T N -1.108 113.458 114.554 0.021 0.000 2.802 192 T HA 0.110 4.460 4.350 -0.000 0.000 0.305 192 T C -1.510 173.146 174.700 -0.074 0.000 1.053 192 T CA -1.291 60.791 62.100 -0.030 0.000 1.058 192 T CB 0.375 69.232 68.868 -0.018 0.000 0.988 192 T HN 0.276 nan 8.240 nan 0.000 0.539 193 P HA -0.134 nan 4.420 nan 0.000 0.216 193 P C 1.019 178.309 177.300 -0.016 0.000 1.150 193 P CA 1.314 64.360 63.100 -0.089 0.000 0.843 193 P CB 0.088 31.548 31.700 -0.401 0.000 0.787 194 E N -0.293 119.885 120.200 -0.036 0.000 2.112 194 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 194 E C 2.325 178.911 176.600 -0.024 0.000 0.979 194 E CA 0.904 57.311 56.400 0.011 0.000 0.814 194 E CB -0.700 29.012 29.700 0.019 0.000 0.762 194 E HN 0.375 nan 8.360 nan 0.000 0.460 195 Q N 0.362 120.131 119.800 -0.051 0.000 2.124 195 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 195 Q C 1.739 177.644 176.000 -0.160 0.000 0.977 195 Q CA 0.977 56.721 55.803 -0.098 0.000 0.850 195 Q CB -0.066 28.618 28.738 -0.091 0.000 0.901 195 Q HN 0.244 nan 8.270 nan 0.000 0.429 196 N N 0.521 119.097 118.700 -0.206 0.000 2.149 196 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 196 N C 1.753 177.069 175.510 -0.325 0.000 1.019 196 N CA 1.089 53.894 53.050 -0.408 0.000 0.857 196 N CB -0.064 37.959 38.487 -0.774 0.000 0.997 196 N HN 0.268 nan 8.380 nan 0.000 0.426 197 L N 0.867 122.032 121.223 -0.097 0.000 2.131 197 L HA -0.034 4.306 4.340 -0.000 0.000 0.206 197 L C 2.402 179.272 176.870 0.000 0.000 1.087 197 L CA 0.731 55.601 54.840 0.051 0.000 0.767 197 L CB -0.365 41.779 42.059 0.141 0.000 0.917 197 L HN 0.150 nan 8.230 nan 0.000 0.441 198 E N 0.822 120.999 120.200 -0.038 0.000 2.077 198 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 198 E C 2.231 178.783 176.600 -0.080 0.000 0.989 198 E CA 1.329 57.698 56.400 -0.052 0.000 0.800 198 E CB 0.032 29.690 29.700 -0.069 0.000 0.746 198 E HN 0.451 nan 8.360 nan 0.000 0.452 199 A N 0.910 123.654 122.820 -0.127 0.000 1.873 199 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 199 A C 2.167 179.700 177.584 -0.085 0.000 1.186 199 A CA 1.543 53.497 52.037 -0.138 0.000 0.616 199 A CB -0.431 18.456 19.000 -0.187 0.000 0.823 199 A HN 0.266 nan 8.150 nan 0.000 0.442 200 M N -0.617 118.941 119.600 -0.070 0.000 2.089 200 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 200 M C 2.167 178.475 176.300 0.013 0.000 1.071 200 M CA 2.080 57.381 55.300 0.001 0.000 1.096 200 M CB -1.286 31.359 32.600 0.074 0.000 1.330 200 M HN 0.554 nan 8.290 nan 0.000 0.403 201 R N 0.058 120.563 120.500 0.007 0.000 2.152 201 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 201 R C 0.833 177.133 176.300 -0.002 0.000 1.117 201 R CA 1.164 57.270 56.100 0.010 0.000 0.981 201 R CB 0.078 30.383 30.300 0.008 0.000 0.870 201 R HN 0.442 nan 8.270 nan 0.000 0.451 202 N N -0.244 118.445 118.700 -0.018 0.000 2.238 202 N HA 0.033 4.773 4.740 -0.000 0.000 0.235 202 N C 0.836 176.333 175.510 -0.022 0.000 1.209 202 N CA -0.057 52.980 53.050 -0.022 0.000 0.879 202 N CB 0.678 39.142 38.487 -0.039 0.000 1.136 202 N HN 0.204 nan 8.380 nan 0.000 0.517 203 L N 1.613 122.827 121.223 -0.014 0.000 2.127 203 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 203 L C 2.538 179.412 176.870 0.006 0.000 1.089 203 L CA 1.299 56.134 54.840 -0.009 0.000 0.757 203 L CB -0.073 41.991 42.059 0.008 0.000 0.899 203 L HN 0.230 nan 8.230 nan 0.000 0.434 204 E N 0.022 120.229 120.200 0.012 0.000 2.331 204 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 204 E C 1.590 178.200 176.600 0.016 0.000 1.008 204 E CA 1.159 57.570 56.400 0.019 0.000 0.843 204 E CB -0.382 29.326 29.700 0.014 0.000 0.761 204 E HN 0.630 nan 8.360 nan 0.000 0.507 205 Q N 0.338 120.142 119.800 0.005 0.000 2.291 205 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 205 Q C 2.403 178.411 176.000 0.014 0.000 0.970 205 Q CA 0.881 56.688 55.803 0.006 0.000 0.876 205 Q CB -0.094 28.640 28.738 -0.006 0.000 0.935 205 Q HN 0.368 nan 8.270 nan 0.000 0.455 206 L N 0.830 122.059 121.223 0.011 0.000 2.275 206 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 206 L C 1.596 178.503 176.870 0.063 0.000 1.119 206 L CA 0.564 55.416 54.840 0.019 0.000 0.790 206 L CB -0.601 41.469 42.059 0.019 0.000 0.919 206 L HN 0.298 nan 8.230 nan 0.000 0.443 207 N N 0.559 119.302 118.700 0.070 0.000 2.205 207 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 207 N C 1.958 177.511 175.510 0.072 0.000 1.015 207 N CA 1.662 54.765 53.050 0.089 0.000 0.862 207 N CB -0.596 37.925 38.487 0.057 0.000 0.986 207 N HN 0.393 nan 8.380 nan 0.000 0.429 208 V N -0.506 119.442 119.914 0.057 0.000 2.688 208 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 208 V C 1.797 177.952 176.094 0.102 0.000 1.084 208 V CA 1.319 63.657 62.300 0.064 0.000 1.103 208 V CB -0.957 30.906 31.823 0.067 0.000 0.688 208 V HN 0.210 nan 8.190 nan 0.000 0.480 209 L N 0.738 122.031 121.223 0.117 0.000 2.492 209 L HA 0.409 4.749 4.340 -0.000 0.000 0.223 209 L C 2.112 179.052 176.870 0.116 0.000 1.132 209 L CA 0.815 55.755 54.840 0.168 0.000 0.850 209 L CB -0.960 41.122 42.059 0.038 0.000 0.966 209 L HN 0.597 nan 8.230 nan 0.000 0.454 210 G N -0.962 107.878 108.800 0.066 0.000 2.175 210 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 210 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 210 G C -0.063 174.844 174.900 0.011 0.000 0.982 210 G CA -0.316 44.756 45.100 -0.046 0.000 0.641 210 G HN 0.311 nan 8.290 nan 0.000 0.527 211 Y N 0.566 121.081 120.300 0.358 0.000 2.457 211 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 211 Y C -1.857 174.191 175.900 0.247 0.000 1.119 211 Y CA -2.505 55.776 58.100 0.301 0.000 1.143 211 Y CB 1.170 39.705 38.460 0.125 0.000 1.230 211 Y HN -0.059 nan 8.280 nan 0.000 0.469 212 P HA 0.067 nan 4.420 nan 0.000 0.269 212 P C -1.134 176.271 177.300 0.175 0.000 1.215 212 P CA -0.087 62.977 63.100 -0.060 0.000 0.780 212 P CB 0.600 32.154 31.700 -0.242 0.000 0.898 213 V N 3.488 123.540 119.914 0.230 0.000 2.487 213 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 213 V C 0.024 176.266 176.094 0.247 0.000 1.028 213 V CA -0.650 61.760 62.300 0.184 0.000 0.860 213 V CB 1.499 33.413 31.823 0.153 0.000 0.991 213 V HN 0.407 nan 8.190 nan 0.000 0.427 214 L N 5.471 126.762 121.223 0.114 0.000 2.295 214 L HA 0.694 5.034 4.340 -0.000 0.000 0.285 214 L C -0.909 176.000 176.870 0.065 0.000 1.035 214 L CA -0.564 54.332 54.840 0.093 0.000 0.806 214 L CB 1.457 43.434 42.059 -0.137 0.000 1.214 214 L HN 0.636 nan 8.230 nan 0.000 0.426 215 L N 4.787 126.068 121.223 0.097 0.000 2.313 215 L HA 0.736 5.076 4.340 -0.000 0.000 0.283 215 L C -0.072 176.847 176.870 0.082 0.000 1.013 215 L CA 0.059 54.947 54.840 0.080 0.000 0.816 215 L CB 1.647 43.761 42.059 0.091 0.000 1.236 215 L HN 0.606 nan 8.230 nan 0.000 0.419 216 G N 1.603 110.452 108.800 0.083 0.000 2.866 216 G HA2 0.428 4.388 3.960 -0.000 0.000 0.318 216 G HA3 0.428 4.388 3.960 -0.000 0.000 0.318 216 G C 0.307 175.300 174.900 0.156 0.000 1.336 216 G CA 0.300 45.462 45.100 0.104 0.000 1.067 216 G HN 0.750 nan 8.290 nan 0.000 0.515 217 T N -1.857 112.804 114.554 0.179 0.000 3.003 217 T HA 0.245 4.595 4.350 -0.000 0.000 0.261 217 T C 1.263 176.104 174.700 0.235 0.000 1.003 217 T CA 0.034 62.295 62.100 0.268 0.000 0.917 217 T CB 0.360 69.415 68.868 0.313 0.000 1.084 217 T HN 0.376 nan 8.240 nan 0.000 0.522 218 S N 2.134 117.953 115.700 0.198 0.000 2.670 218 S HA 0.128 4.598 4.470 -0.000 0.000 0.308 218 S C 0.802 175.525 174.600 0.204 0.000 1.232 218 S CA 0.048 58.382 58.200 0.223 0.000 1.126 218 S CB -0.619 62.784 63.200 0.339 0.000 0.897 218 S HN 0.590 nan 8.310 nan 0.000 0.508 219 R N 1.016 121.557 120.500 0.069 0.000 3.951 219 R HA -0.151 4.189 4.340 -0.000 0.000 0.352 219 R C -0.075 176.221 176.300 -0.006 0.000 1.178 219 R CA 1.095 57.178 56.100 -0.028 0.000 0.949 219 R CB -1.647 28.562 30.300 -0.152 0.000 1.452 219 R HN 0.592 nan 8.270 nan 0.000 0.540 220 K N 0.266 120.701 120.400 0.058 0.000 2.180 220 K HA 0.084 4.404 4.320 -0.000 0.000 0.251 220 K C 1.442 178.089 176.600 0.079 0.000 1.014 220 K CA 0.592 56.952 56.287 0.122 0.000 0.913 220 K CB 0.684 33.363 32.500 0.299 0.000 1.008 220 K HN 0.145 nan 8.250 nan 0.000 0.490 221 S N 1.561 117.325 115.700 0.108 0.000 2.447 221 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 221 S C 1.803 176.495 174.600 0.153 0.000 1.006 221 S CA 1.104 59.355 58.200 0.084 0.000 0.957 221 S CB -0.516 62.712 63.200 0.048 0.000 0.773 221 S HN 0.663 nan 8.310 nan 0.000 0.507 222 F N 0.901 120.859 119.950 0.015 0.000 2.365 222 F HA 0.196 4.723 4.527 -0.000 0.000 0.300 222 F C 1.653 177.502 175.800 0.081 0.000 1.090 222 F CA 0.442 58.475 58.000 0.055 0.000 1.408 222 F CB -0.452 38.564 39.000 0.026 0.000 1.060 222 F HN 0.174 nan 8.300 nan 0.000 0.534 223 I N 1.422 121.617 120.570 -0.625 0.000 2.286 223 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 223 I C 2.928 178.931 176.117 -0.190 0.000 1.104 223 I CA 1.181 62.185 61.300 -0.493 0.000 1.397 223 I CB -1.221 36.501 38.000 -0.464 0.000 1.072 223 I HN 0.345 nan 8.210 nan 0.000 0.417 224 G N 0.267 109.008 108.800 -0.099 0.000 2.476 224 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 224 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 224 G C 1.664 176.564 174.900 0.001 0.000 1.164 224 G CA 1.102 46.181 45.100 -0.035 0.000 0.768 224 G HN 0.448 nan 8.290 nan 0.000 0.560 225 H N 0.140 119.191 119.070 -0.032 0.000 2.353 225 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 225 H C 2.594 177.915 175.328 -0.012 0.000 1.090 225 H CA 1.672 57.719 56.048 -0.001 0.000 1.327 225 H CB 0.074 29.864 29.762 0.047 0.000 1.383 225 H HN 0.213 nan 8.280 nan 0.000 0.508 226 V N 1.152 121.005 119.914 -0.102 0.000 2.283 226 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 226 V C 2.792 178.803 176.094 -0.138 0.000 1.039 226 V CA 1.401 63.620 62.300 -0.135 0.000 1.016 226 V CB -0.378 31.410 31.823 -0.059 0.000 0.650 226 V HN 0.317 nan 8.190 nan 0.000 0.449 227 L N -0.190 120.964 121.223 -0.115 0.000 2.554 227 L HA 0.112 4.452 4.340 -0.000 0.000 0.226 227 L C 0.945 177.765 176.870 -0.083 0.000 1.137 227 L CA 0.498 55.282 54.840 -0.094 0.000 0.863 227 L CB -0.422 41.584 42.059 -0.089 0.000 0.985 227 L HN 0.418 nan 8.230 nan 0.000 0.451 228 D N 1.251 121.596 120.400 -0.091 0.000 2.697 228 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 228 D C -0.665 175.605 176.300 -0.051 0.000 1.167 228 D CA 0.776 54.735 54.000 -0.068 0.000 0.656 228 D CB -0.929 39.831 40.800 -0.068 0.000 1.025 228 D HN 0.167 nan 8.370 nan 0.000 0.419 229 L N 0.250 121.442 121.223 -0.052 0.000 2.381 229 L HA 0.634 4.974 4.340 -0.000 0.000 0.268 229 L C -1.803 175.041 176.870 -0.043 0.000 0.997 229 L CA -1.865 52.946 54.840 -0.047 0.000 0.818 229 L CB 2.248 44.274 42.059 -0.055 0.000 1.310 229 L HN -0.087 nan 8.230 nan 0.000 0.416 230 P HA 0.031 nan 4.420 nan 0.000 0.277 230 P C 0.783 178.054 177.300 -0.049 0.000 1.271 230 P CA -0.333 62.745 63.100 -0.037 0.000 0.795 230 P CB 1.464 33.145 31.700 -0.032 0.000 1.101 231 V N 0.676 120.558 119.914 -0.052 0.000 2.546 231 V HA -0.205 3.915 4.120 -0.000 0.000 0.254 231 V C 2.104 178.145 176.094 -0.088 0.000 1.076 231 V CA 2.508 64.764 62.300 -0.073 0.000 1.087 231 V CB -1.166 30.611 31.823 -0.076 0.000 0.674 231 V HN 0.699 nan 8.190 nan 0.000 0.470 232 E N -0.930 119.228 120.200 -0.071 0.000 2.478 232 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 232 E C 0.923 177.489 176.600 -0.056 0.000 1.045 232 E CA 0.380 56.740 56.400 -0.067 0.000 0.868 232 E CB -0.046 29.622 29.700 -0.054 0.000 0.885 232 E HN 0.616 nan 8.360 nan 0.000 0.505 233 E N 1.125 121.292 120.200 -0.055 0.000 2.585 233 E HA 0.211 4.561 4.350 -0.000 0.000 0.206 233 E C 0.230 176.797 176.600 -0.055 0.000 1.007 233 E CA -0.108 56.263 56.400 -0.048 0.000 1.028 233 E CB 0.463 30.137 29.700 -0.043 0.000 1.087 233 E HN 0.234 nan 8.360 nan 0.000 0.455 234 R N 0.257 120.719 120.500 -0.063 0.000 2.613 234 R HA 0.297 4.637 4.340 -0.000 0.000 0.361 234 R C 1.693 177.958 176.300 -0.058 0.000 1.072 234 R CA -0.074 55.983 56.100 -0.072 0.000 1.089 234 R CB 0.426 30.674 30.300 -0.087 0.000 1.343 234 R HN 0.071 nan 8.270 nan 0.000 0.571 235 L N 0.646 121.844 121.223 -0.042 0.000 2.095 235 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 235 L C 1.343 178.200 176.870 -0.021 0.000 1.080 235 L CA 1.603 56.429 54.840 -0.023 0.000 0.759 235 L CB 0.263 42.313 42.059 -0.015 0.000 0.914 235 L HN 0.093 nan 8.230 nan 0.000 0.439 236 E N 0.100 120.283 120.200 -0.028 0.000 2.051 236 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 236 E C 2.028 178.605 176.600 -0.038 0.000 0.991 236 E CA 1.279 57.663 56.400 -0.027 0.000 0.799 236 E CB -0.725 28.958 29.700 -0.028 0.000 0.748 236 E HN 0.582 nan 8.360 nan 0.000 0.449 237 G N 0.144 108.907 108.800 -0.061 0.000 2.446 237 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 237 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 237 G C 1.689 176.539 174.900 -0.085 0.000 1.168 237 G CA 1.579 46.622 45.100 -0.094 0.000 0.771 237 G HN 0.260 nan 8.290 nan 0.000 0.551 238 T N 1.032 115.550 114.554 -0.060 0.000 2.684 238 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 238 T C 2.489 177.196 174.700 0.013 0.000 1.036 238 T CA 1.689 63.782 62.100 -0.013 0.000 1.148 238 T CB -0.773 68.107 68.868 0.021 0.000 0.863 238 T HN 0.388 nan 8.240 nan 0.000 0.436 239 G N 1.227 110.031 108.800 0.007 0.000 2.476 239 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 239 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 239 G C 1.863 176.773 174.900 0.016 0.000 1.164 239 G CA 1.092 46.201 45.100 0.015 0.000 0.768 239 G HN 0.603 nan 8.290 nan 0.000 0.560 240 A N 0.727 123.549 122.820 0.003 0.000 1.917 240 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 240 A C 2.682 180.286 177.584 0.033 0.000 1.182 240 A CA 3.152 55.196 52.037 0.011 0.000 0.633 240 A CB -1.253 17.745 19.000 -0.004 0.000 0.819 240 A HN 0.625 nan 8.150 nan 0.000 0.448 241 T N -2.882 111.697 114.554 0.042 0.000 2.777 241 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 241 T C 1.694 176.448 174.700 0.090 0.000 1.040 241 T CA 1.446 63.604 62.100 0.097 0.000 1.141 241 T CB -0.840 68.124 68.868 0.158 0.000 0.868 241 T HN 0.066 nan 8.240 nan 0.000 0.444 242 V N 0.979 120.936 119.914 0.073 0.000 2.407 242 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 242 V C 3.126 179.252 176.094 0.053 0.000 1.055 242 V CA 1.639 63.979 62.300 0.066 0.000 1.049 242 V CB -0.880 30.979 31.823 0.059 0.000 0.662 242 V HN 0.692 nan 8.190 nan 0.000 0.455 243 C N -0.910 118.415 119.300 0.043 0.000 2.453 243 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 243 C C 2.585 177.598 174.990 0.037 0.000 1.262 243 C CA 0.835 59.873 59.018 0.034 0.000 1.718 243 C CB -0.907 26.848 27.740 0.025 0.000 2.031 243 C HN 0.578 nan 8.230 nan 0.000 0.480 244 L N 1.836 123.086 121.223 0.044 0.000 2.056 244 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 244 L C 2.441 179.340 176.870 0.048 0.000 1.078 244 L CA 2.344 57.211 54.840 0.045 0.000 0.749 244 L CB -1.356 40.735 42.059 0.053 0.000 0.901 244 L HN 0.337 nan 8.230 nan 0.000 0.433 245 G N -0.471 108.365 108.800 0.060 0.000 2.422 245 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 245 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 245 G C 1.629 176.562 174.900 0.055 0.000 1.146 245 G CA 1.206 46.343 45.100 0.062 0.000 0.769 245 G HN 0.477 nan 8.290 nan 0.000 0.547 246 I N -0.088 120.511 120.570 0.048 0.000 2.333 246 I HA -0.049 4.121 4.170 -0.000 0.000 0.246 246 I C 2.671 178.807 176.117 0.032 0.000 1.106 246 I CA 0.815 62.138 61.300 0.039 0.000 1.411 246 I CB -0.082 37.935 38.000 0.030 0.000 1.082 246 I HN 0.106 nan 8.210 nan 0.000 0.420 247 E N 1.785 122.002 120.200 0.029 0.000 2.110 247 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 247 E C 1.753 178.368 176.600 0.024 0.000 0.988 247 E CA 1.213 57.626 56.400 0.022 0.000 0.804 247 E CB 0.076 29.787 29.700 0.019 0.000 0.745 247 E HN 0.406 nan 8.360 nan 0.000 0.458 248 K N -0.855 119.563 120.400 0.031 0.000 2.555 248 K HA -0.002 4.317 4.320 -0.000 0.000 0.193 248 K C 0.885 177.510 176.600 0.042 0.000 1.032 248 K CA 0.520 56.826 56.287 0.032 0.000 1.004 248 K CB 0.089 32.609 32.500 0.032 0.000 0.804 248 K HN 0.280 nan 8.250 nan 0.000 0.496 249 G N 1.430 110.259 108.800 0.048 0.000 2.134 249 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 249 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 249 G C 0.304 175.266 174.900 0.104 0.000 0.993 249 G CA -0.132 45.009 45.100 0.067 0.000 0.669 249 G HN 0.414 nan 8.290 nan 0.000 0.519 250 C N -0.820 118.534 119.300 0.090 0.000 2.604 250 C HA 0.845 5.305 4.460 -0.000 0.000 0.396 250 C C 1.424 176.459 174.990 0.075 0.000 1.282 250 C CA -0.102 58.984 59.018 0.112 0.000 2.292 250 C CB 1.466 29.271 27.740 0.109 0.000 2.633 250 C HN 0.350 nan 8.230 nan 0.000 0.620 251 E N 0.298 120.539 120.200 0.068 0.000 2.364 251 E HA 0.311 4.661 4.350 -0.000 0.000 0.196 251 E C -0.325 175.993 176.600 -0.471 0.000 0.990 251 E CA 0.644 56.905 56.400 -0.232 0.000 0.886 251 E CB 0.139 29.580 29.700 -0.431 0.000 0.866 251 E HN 0.748 nan 8.360 nan 0.000 0.493 252 F N -0.703 119.237 119.950 -0.018 0.000 2.613 252 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 252 F C -0.475 175.330 175.800 0.009 0.000 1.075 252 F CA -1.901 56.093 58.000 -0.009 0.000 0.945 252 F CB 1.398 40.383 39.000 -0.025 0.000 1.310 252 F HN -0.312 nan 8.300 nan 0.000 0.467 253 V N -0.413 119.632 119.914 0.218 0.000 2.760 253 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 253 V C -0.993 175.165 176.094 0.107 0.000 1.077 253 V CA -1.029 61.353 62.300 0.137 0.000 0.910 253 V CB 1.891 33.775 31.823 0.102 0.000 1.008 253 V HN 0.913 nan 8.190 nan 0.000 0.424 254 R N 3.563 124.105 120.500 0.069 0.000 2.246 254 R HA 0.792 5.132 4.340 -0.000 0.000 0.332 254 R C -0.920 175.383 176.300 0.004 0.000 0.974 254 R CA -0.275 55.837 56.100 0.021 0.000 0.837 254 R CB 1.494 31.794 30.300 -0.000 0.000 1.145 254 R HN 1.210 nan 8.270 nan 0.000 0.467 255 V N 1.213 121.114 119.914 -0.022 0.000 2.962 255 V HA 0.431 4.551 4.120 -0.000 0.000 0.313 255 V C -0.195 175.868 176.094 -0.051 0.000 1.099 255 V CA -0.750 61.554 62.300 0.007 0.000 0.971 255 V CB 1.995 33.850 31.823 0.054 0.000 1.028 255 V HN 0.850 nan 8.190 nan 0.000 0.430 256 H N 0.737 119.835 119.070 0.046 0.000 2.399 256 H HA 0.229 4.785 4.556 -0.000 0.000 0.300 256 H C 0.087 175.445 175.328 0.050 0.000 1.048 256 H CA 1.414 57.497 56.048 0.058 0.000 1.370 256 H CB 0.111 29.905 29.762 0.053 0.000 1.428 256 H HN 0.798 nan 8.280 nan 0.000 0.534 257 D N 1.033 121.538 120.400 0.175 0.000 2.517 257 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 257 D C 0.706 177.039 176.300 0.055 0.000 1.158 257 D CA -0.052 54.006 54.000 0.096 0.000 0.992 257 D CB 1.133 41.972 40.800 0.066 0.000 1.058 257 D HN 0.045 nan 8.370 nan 0.000 0.516 258 V N 1.993 121.930 119.914 0.037 0.000 2.261 258 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 258 V C 2.463 178.551 176.094 -0.009 0.000 1.047 258 V CA 1.548 63.846 62.300 -0.003 0.000 1.015 258 V CB -0.326 31.469 31.823 -0.047 0.000 0.642 258 V HN 0.537 nan 8.190 nan 0.000 0.446 259 K N 0.034 120.431 120.400 -0.004 0.000 2.032 259 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 259 K C 2.100 178.701 176.600 0.001 0.000 1.048 259 K CA 2.201 58.483 56.287 -0.008 0.000 0.927 259 K CB -0.087 32.412 32.500 -0.002 0.000 0.712 259 K HN 0.509 nan 8.250 nan 0.000 0.441 260 E N 0.091 120.296 120.200 0.010 0.000 2.028 260 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 260 E C 2.021 178.630 176.600 0.015 0.000 0.988 260 E CA 1.511 57.918 56.400 0.012 0.000 0.799 260 E CB -0.023 29.686 29.700 0.015 0.000 0.755 260 E HN 0.263 nan 8.360 nan 0.000 0.447 261 M N 0.248 119.861 119.600 0.021 0.000 2.296 261 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 261 M C 2.161 178.476 176.300 0.025 0.000 1.064 261 M CA 1.056 56.373 55.300 0.028 0.000 1.109 261 M CB -0.768 31.855 32.600 0.039 0.000 1.396 261 M HN -0.019 nan 8.290 nan 0.000 0.430 262 S N 0.598 116.307 115.700 0.014 0.000 2.356 262 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 262 S C 2.008 176.619 174.600 0.019 0.000 1.032 262 S CA 1.171 59.380 58.200 0.014 0.000 1.005 262 S CB -0.142 63.050 63.200 -0.014 0.000 0.867 262 S HN 0.466 nan 8.310 nan 0.000 0.449 263 R N 0.544 121.051 120.500 0.012 0.000 2.096 263 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 263 R C 2.448 178.756 176.300 0.014 0.000 1.127 263 R CA 1.257 57.364 56.100 0.011 0.000 0.968 263 R CB -0.311 29.993 30.300 0.007 0.000 0.861 263 R HN 0.407 nan 8.270 nan 0.000 0.440 264 M N 0.062 119.672 119.600 0.016 0.000 2.077 264 M HA -0.097 4.383 4.480 -0.000 0.000 0.261 264 M C 2.611 178.923 176.300 0.020 0.000 1.070 264 M CA 1.688 56.998 55.300 0.017 0.000 1.125 264 M CB -0.457 32.155 32.600 0.019 0.000 1.339 264 M HN 0.246 nan 8.290 nan 0.000 0.409 265 A N 0.643 123.479 122.820 0.026 0.000 1.917 265 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 265 A C 2.161 179.757 177.584 0.021 0.000 1.182 265 A CA 2.315 54.369 52.037 0.027 0.000 0.633 265 A CB -0.765 18.259 19.000 0.040 0.000 0.819 265 A HN 0.499 nan 8.150 nan 0.000 0.448 266 K N -1.484 118.929 120.400 0.023 0.000 2.097 266 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 266 K C 2.039 178.645 176.600 0.010 0.000 1.050 266 K CA 1.669 57.966 56.287 0.017 0.000 0.938 266 K CB -0.219 32.295 32.500 0.022 0.000 0.718 266 K HN 0.373 nan 8.250 nan 0.000 0.442 267 M N 0.448 120.054 119.600 0.010 0.000 2.132 267 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 267 M C 1.807 178.110 176.300 0.006 0.000 1.065 267 M CA 1.378 56.682 55.300 0.007 0.000 1.122 267 M CB -0.068 32.536 32.600 0.007 0.000 1.365 267 M HN 0.145 nan 8.290 nan 0.000 0.411 268 M N 0.386 119.991 119.600 0.009 0.000 2.065 268 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 268 M C 1.791 178.094 176.300 0.004 0.000 1.071 268 M CA 1.917 57.222 55.300 0.008 0.000 1.109 268 M CB -1.874 30.734 32.600 0.013 0.000 1.313 268 M HN 0.227 nan 8.290 nan 0.000 0.408 269 D N 0.479 120.880 120.400 0.002 0.000 2.170 269 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 269 D C 1.908 178.204 176.300 -0.005 0.000 1.004 269 D CA 2.022 56.019 54.000 -0.005 0.000 0.860 269 D CB -0.342 40.452 40.800 -0.010 0.000 0.931 269 D HN 0.442 nan 8.370 nan 0.000 0.448 270 A N -0.105 122.714 122.820 -0.003 0.000 1.968 270 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 270 A C 2.256 179.838 177.584 -0.004 0.000 1.169 270 A CA 1.040 53.074 52.037 -0.004 0.000 0.638 270 A CB -0.350 18.649 19.000 -0.002 0.000 0.812 270 A HN 0.148 nan 8.150 nan 0.000 0.446 271 M N -0.256 119.343 119.600 -0.002 0.000 2.098 271 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 271 M C 2.190 178.488 176.300 -0.003 0.000 1.072 271 M CA 1.634 56.933 55.300 -0.001 0.000 1.133 271 M CB -0.471 32.129 32.600 0.001 0.000 1.344 271 M HN 0.635 nan 8.290 nan 0.000 0.414 272 I N -1.355 119.213 120.570 -0.002 0.000 3.001 272 I HA 0.090 4.260 4.170 -0.000 0.000 0.268 272 I C 1.016 177.127 176.117 -0.009 0.000 1.267 272 I CA 1.164 62.461 61.300 -0.004 0.000 1.472 272 I CB -0.720 37.279 38.000 -0.001 0.000 1.089 272 I HN 0.550 nan 8.210 nan 0.000 0.468 273 G N 2.198 110.992 108.800 -0.009 0.000 2.132 273 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.228 273 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.228 273 G C 0.301 175.192 174.900 -0.016 0.000 1.000 273 G CA 0.463 45.556 45.100 -0.013 0.000 0.693 273 G HN 0.669 nan 8.290 nan 0.000 0.515 274 K N 0.000 120.391 120.400 -0.015 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 274 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543