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 1g63_1_H DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.131 176.300 -0.281 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 Y N 0.517 120.717 120.300 -0.166 0.000 2.511 2 Y HA 0.496 5.045 4.550 -0.001 0.000 0.279 2 Y C 1.401 177.469 175.900 0.281 0.000 1.157 2 Y CA 0.926 59.031 58.100 0.009 0.000 1.300 2 Y CB 0.238 38.618 38.460 -0.132 0.000 1.052 2 Y HN 0.918 nan 8.280 nan 0.000 0.529 3 G N 0.244 109.288 108.800 0.407 0.000 2.440 3 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.684 3 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.684 3 G C -1.147 174.053 174.900 0.499 0.000 1.309 3 G CA -1.368 43.972 45.100 0.401 0.000 0.931 3 G HN 0.029 nan 8.290 nan 0.000 0.612 4 K N -0.386 120.206 120.400 0.320 0.000 2.484 4 K HA 0.326 4.646 4.320 -0.001 0.000 0.280 4 K C 0.162 177.015 176.600 0.421 0.000 1.013 4 K CA 0.149 56.605 56.287 0.282 0.000 1.029 4 K CB 0.969 33.487 32.500 0.030 0.000 0.902 4 K HN 0.552 nan 8.250 nan 0.000 0.481 5 L N 4.501 125.930 121.223 0.344 0.000 2.362 5 L HA 0.432 4.771 4.340 -0.001 0.000 0.275 5 L C -1.548 175.401 176.870 0.132 0.000 0.998 5 L CA -1.202 53.724 54.840 0.143 0.000 0.820 5 L CB 1.224 42.993 42.059 -0.484 0.000 1.270 5 L HN 0.485 nan 8.230 nan 0.000 0.415 6 L N 5.942 127.133 121.223 -0.053 0.000 2.322 6 L HA 0.597 4.936 4.340 -0.001 0.000 0.281 6 L C -1.021 175.745 176.870 -0.173 0.000 1.014 6 L CA -0.062 54.622 54.840 -0.260 0.000 0.815 6 L CB 1.513 43.137 42.059 -0.725 0.000 1.247 6 L HN 0.510 nan 8.230 nan 0.000 0.421 7 I N 4.680 125.150 120.570 -0.168 0.000 2.354 7 I HA 0.288 4.457 4.170 -0.001 0.000 0.292 7 I C -0.750 175.231 176.117 -0.228 0.000 0.989 7 I CA -0.419 60.763 61.300 -0.197 0.000 1.188 7 I CB 1.294 39.151 38.000 -0.238 0.000 1.342 7 I HN 0.565 nan 8.210 nan 0.000 0.457 8 C N 6.566 125.755 119.300 -0.185 0.000 2.225 8 C HA 0.655 5.114 4.460 -0.001 0.000 0.323 8 C C 0.775 175.638 174.990 -0.211 0.000 1.164 8 C CA -0.588 58.321 59.018 -0.180 0.000 1.565 8 C CB -0.282 27.405 27.740 -0.090 0.000 2.124 8 C HN 0.790 nan 8.230 nan 0.000 0.461 9 A N 3.635 126.250 122.820 -0.342 0.000 2.301 9 A HA 0.780 5.099 4.320 -0.001 0.000 0.312 9 A C 0.429 177.953 177.584 -0.101 0.000 1.182 9 A CA -0.151 51.720 52.037 -0.277 0.000 0.826 9 A CB 0.552 19.280 19.000 -0.454 0.000 1.134 9 A HN 0.848 nan 8.150 nan 0.000 0.501 10 T N -1.291 113.216 114.554 -0.079 0.000 2.940 10 T HA 0.638 4.987 4.350 -0.001 0.000 0.288 10 T C 0.409 175.025 174.700 -0.140 0.000 1.045 10 T CA -0.067 62.000 62.100 -0.056 0.000 1.018 10 T CB 1.463 70.302 68.868 -0.048 0.000 1.151 10 T HN 1.455 nan 8.240 nan 0.000 0.529 11 A N 1.526 124.242 122.820 -0.173 0.000 3.029 11 A HA 0.436 4.756 4.320 -0.001 0.000 0.256 11 A C 0.834 178.100 177.584 -0.530 0.000 1.913 11 A CA -0.231 51.544 52.037 -0.437 0.000 1.493 11 A CB -1.684 17.219 19.000 -0.161 0.000 0.918 11 A HN 0.913 nan 8.150 nan 0.000 0.616 12 S N 0.127 115.548 115.700 -0.464 0.000 2.565 12 S HA 0.400 4.870 4.470 -0.001 0.000 0.290 12 S C 1.091 175.480 174.600 -0.351 0.000 1.150 12 S CA -0.603 57.426 58.200 -0.285 0.000 1.058 12 S CB 0.598 63.708 63.200 -0.150 0.000 1.032 12 S HN 0.614 nan 8.310 nan 0.000 0.510 13 I N 4.731 125.244 120.570 -0.096 0.000 2.315 13 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 13 I C 1.376 177.518 176.117 0.042 0.000 1.125 13 I CA 1.839 63.195 61.300 0.093 0.000 1.392 13 I CB -0.732 37.363 38.000 0.158 0.000 1.065 13 I HN 0.821 nan 8.210 nan 0.000 0.424 14 N N -0.752 117.940 118.700 -0.013 0.000 2.571 14 N HA -0.061 4.678 4.740 -0.001 0.000 0.189 14 N C 1.697 177.199 175.510 -0.013 0.000 1.154 14 N CA 0.581 53.633 53.050 0.005 0.000 0.907 14 N CB -0.037 38.448 38.487 -0.003 0.000 0.977 14 N HN 0.321 nan 8.380 nan 0.000 0.449 15 V N 1.406 121.282 119.914 -0.064 0.000 2.913 15 V HA -0.096 4.023 4.120 -0.001 0.000 0.260 15 V C 1.579 177.697 176.094 0.041 0.000 1.098 15 V CA 0.959 63.240 62.300 -0.032 0.000 1.121 15 V CB -0.530 31.248 31.823 -0.074 0.000 0.714 15 V HN 0.436 nan 8.190 nan 0.000 0.487 16 I N -2.127 118.477 120.570 0.055 0.000 3.001 16 I HA -0.045 4.125 4.170 -0.001 0.000 0.268 16 I C 1.364 177.493 176.117 0.020 0.000 1.267 16 I CA 1.739 63.077 61.300 0.062 0.000 1.472 16 I CB -0.618 37.439 38.000 0.094 0.000 1.089 16 I HN 0.321 nan 8.210 nan 0.000 0.468 17 N N 0.339 119.066 118.700 0.046 0.000 2.204 17 N HA 0.185 4.924 4.740 -0.001 0.000 0.219 17 N C 1.382 176.942 175.510 0.083 0.000 1.151 17 N CA -0.183 52.907 53.050 0.067 0.000 0.867 17 N CB 0.558 39.173 38.487 0.214 0.000 1.043 17 N HN 0.180 nan 8.380 nan 0.000 0.516 18 I N 2.582 123.178 120.570 0.044 0.000 2.423 18 I HA -0.281 3.888 4.170 -0.001 0.000 0.254 18 I C 2.019 178.131 176.117 -0.009 0.000 1.151 18 I CA 1.240 62.571 61.300 0.051 0.000 1.421 18 I CB -0.272 37.733 38.000 0.008 0.000 1.079 18 I HN 0.293 nan 8.210 nan 0.000 0.431 19 N N -0.363 118.209 118.700 -0.213 0.000 2.223 19 N HA -0.283 4.457 4.740 -0.001 0.000 0.185 19 N C 1.686 176.962 175.510 -0.391 0.000 1.016 19 N CA 1.729 54.489 53.050 -0.483 0.000 0.863 19 N CB -0.943 37.017 38.487 -0.879 0.000 0.983 19 N HN 0.460 nan 8.380 nan 0.000 0.429 20 H N 0.054 119.026 119.070 -0.164 0.000 2.353 20 H HA -0.059 4.496 4.556 -0.001 0.000 0.300 20 H C 1.576 176.803 175.328 -0.169 0.000 1.090 20 H CA 1.237 57.179 56.048 -0.177 0.000 1.327 20 H CB -0.565 29.066 29.762 -0.217 0.000 1.383 20 H HN 0.338 nan 8.280 nan 0.000 0.508 21 Y N 0.587 120.872 120.300 -0.024 0.000 2.242 21 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 21 Y C 2.778 178.642 175.900 -0.060 0.000 1.137 21 Y CA 0.669 58.723 58.100 -0.077 0.000 1.181 21 Y CB -0.445 37.925 38.460 -0.150 0.000 0.989 21 Y HN 0.062 nan 8.280 nan 0.000 0.527 22 I N -1.025 119.600 120.570 0.091 0.000 2.076 22 I HA -0.321 3.848 4.170 -0.001 0.000 0.237 22 I C 2.521 178.702 176.117 0.107 0.000 1.059 22 I CA 1.636 62.978 61.300 0.070 0.000 1.317 22 I CB -0.872 37.158 38.000 0.050 0.000 1.037 22 I HN 0.100 nan 8.210 nan 0.000 0.398 23 V N 0.761 120.737 119.914 0.102 0.000 2.392 23 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 23 V C 2.425 178.592 176.094 0.122 0.000 1.059 23 V CA 2.523 64.911 62.300 0.146 0.000 1.051 23 V CB -0.321 31.600 31.823 0.164 0.000 0.658 23 V HN 0.469 nan 8.190 nan 0.000 0.455 24 E N 0.040 120.295 120.200 0.090 0.000 2.047 24 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 24 E C 1.998 178.718 176.600 0.199 0.000 0.987 24 E CA 1.872 58.331 56.400 0.098 0.000 0.799 24 E CB -0.420 29.281 29.700 0.002 0.000 0.752 24 E HN 0.675 nan 8.360 nan 0.000 0.449 25 L N 0.437 121.769 121.223 0.182 0.000 2.275 25 L HA -0.074 4.265 4.340 -0.001 0.000 0.215 25 L C 2.192 179.287 176.870 0.374 0.000 1.119 25 L CA 0.737 55.749 54.840 0.287 0.000 0.790 25 L CB -0.296 41.841 42.059 0.130 0.000 0.919 25 L HN 0.047 nan 8.230 nan 0.000 0.443 26 K N 0.277 120.823 120.400 0.243 0.000 2.442 26 K HA -0.167 4.152 4.320 -0.001 0.000 0.198 26 K C 1.743 178.446 176.600 0.171 0.000 1.044 26 K CA 1.004 57.413 56.287 0.205 0.000 0.948 26 K CB 0.005 32.595 32.500 0.150 0.000 0.762 26 K HN 0.546 nan 8.250 nan 0.000 0.472 27 Q N -1.083 118.819 119.800 0.169 0.000 2.424 27 Q HA -0.046 4.294 4.340 -0.001 0.000 0.204 27 Q C 0.743 176.627 176.000 -0.192 0.000 0.933 27 Q CA 0.749 56.538 55.803 -0.023 0.000 0.929 27 Q CB 0.250 28.923 28.738 -0.109 0.000 1.037 27 Q HN 0.473 nan 8.270 nan 0.000 0.511 28 H N -1.976 117.118 119.070 0.039 0.000 2.885 28 H HA 0.201 4.757 4.556 -0.001 0.000 0.260 28 H C -0.634 174.480 175.328 -0.357 0.000 0.985 28 H CA 0.053 56.009 56.048 -0.154 0.000 1.210 28 H CB 0.662 30.255 29.762 -0.282 0.000 1.466 28 H HN -0.036 nan 8.280 nan 0.000 0.493 29 F N 0.658 120.731 119.950 0.204 0.000 2.520 29 F HA 0.231 4.758 4.527 -0.001 0.000 0.322 29 F C 0.759 176.633 175.800 0.123 0.000 1.103 29 F CA -1.214 56.886 58.000 0.168 0.000 0.926 29 F CB 1.701 40.772 39.000 0.119 0.000 1.154 29 F HN -0.132 nan 8.300 nan 0.000 0.453 30 D N 0.838 121.396 120.400 0.264 0.000 2.157 30 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 30 D C 0.158 176.556 176.300 0.164 0.000 1.004 30 D CA 1.802 55.900 54.000 0.165 0.000 0.854 30 D CB 0.204 41.087 40.800 0.139 0.000 0.936 30 D HN 0.611 nan 8.370 nan 0.000 0.446 31 E N -1.362 118.965 120.200 0.211 0.000 2.383 31 E HA 0.465 4.815 4.350 -0.001 0.000 0.275 31 E C -1.558 175.163 176.600 0.202 0.000 0.918 31 E CA -0.634 55.869 56.400 0.173 0.000 0.764 31 E CB 3.627 33.405 29.700 0.130 0.000 1.252 31 E HN -0.182 nan 8.360 nan 0.000 0.449 32 V N 2.933 122.940 119.914 0.155 0.000 2.462 32 V HA 0.430 4.549 4.120 -0.001 0.000 0.288 32 V C -1.570 174.582 176.094 0.097 0.000 1.020 32 V CA -0.329 62.036 62.300 0.108 0.000 0.857 32 V CB 0.929 32.799 31.823 0.079 0.000 1.013 32 V HN 0.682 nan 8.190 nan 0.000 0.431 33 N N 5.244 124.021 118.700 0.127 0.000 2.483 33 N HA 0.769 5.508 4.740 -0.001 0.000 0.285 33 N C -1.033 174.487 175.510 0.018 0.000 1.210 33 N CA -0.721 52.384 53.050 0.093 0.000 0.931 33 N CB 2.593 41.226 38.487 0.243 0.000 1.220 33 N HN 0.706 nan 8.380 nan 0.000 0.542 34 I N 0.664 121.224 120.570 -0.017 0.000 2.865 34 I HA 0.501 4.671 4.170 -0.001 0.000 0.302 34 I C -1.834 174.262 176.117 -0.034 0.000 1.140 34 I CA -0.785 60.452 61.300 -0.106 0.000 1.021 34 I CB 2.096 39.980 38.000 -0.193 0.000 1.233 34 I HN 0.392 nan 8.210 nan 0.000 0.427 35 L N 6.339 127.456 121.223 -0.177 0.000 2.470 35 L HA 0.566 4.905 4.340 -0.001 0.000 0.268 35 L C -1.756 174.976 176.870 -0.229 0.000 0.964 35 L CA -0.356 54.470 54.840 -0.023 0.000 0.839 35 L CB 1.692 43.786 42.059 0.059 0.000 1.276 35 L HN 0.519 nan 8.230 nan 0.000 0.403 36 F N 1.426 121.403 119.950 0.045 0.000 2.483 36 F HA 0.519 5.045 4.527 -0.002 0.000 0.329 36 F C 0.727 176.536 175.800 0.016 0.000 1.064 36 F CA -0.406 57.603 58.000 0.016 0.000 0.986 36 F CB 2.152 41.162 39.000 0.016 0.000 1.218 36 F HN 0.473 nan 8.300 nan 0.000 0.484 37 S N 1.071 116.895 115.700 0.207 0.000 2.610 37 S HA 0.348 4.818 4.470 -0.001 0.000 0.273 37 S C -2.204 172.475 174.600 0.132 0.000 1.274 37 S CA -1.160 57.111 58.200 0.119 0.000 1.023 37 S CB 1.601 64.841 63.200 0.067 0.000 0.962 37 S HN 0.337 nan 8.310 nan 0.000 0.523 38 P HA -0.103 nan 4.420 nan 0.000 0.216 38 P C 1.429 178.784 177.300 0.091 0.000 1.157 38 P CA 1.489 64.639 63.100 0.083 0.000 0.880 38 P CB -0.096 31.642 31.700 0.062 0.000 0.791 39 S N -0.556 115.203 115.700 0.099 0.000 2.423 39 S HA -0.119 4.350 4.470 -0.001 0.000 0.231 39 S C 1.968 176.691 174.600 0.205 0.000 1.014 39 S CA 1.509 59.793 58.200 0.141 0.000 0.965 39 S CB -1.016 62.264 63.200 0.133 0.000 0.785 39 S HN 0.323 nan 8.310 nan 0.000 0.495 40 S N 1.819 117.595 115.700 0.127 0.000 2.474 40 S HA -0.002 4.467 4.470 -0.001 0.000 0.235 40 S C 1.357 176.049 174.600 0.153 0.000 0.997 40 S CA 0.612 58.866 58.200 0.090 0.000 0.949 40 S CB -0.380 62.889 63.200 0.115 0.000 0.766 40 S HN 0.457 nan 8.310 nan 0.000 0.517 41 K N 1.414 121.870 120.400 0.094 0.000 2.504 41 K HA 0.099 4.418 4.320 -0.001 0.000 0.195 41 K C 1.102 177.742 176.600 0.067 0.000 1.036 41 K CA 0.860 57.152 56.287 0.008 0.000 0.984 41 K CB -0.333 32.159 32.500 -0.014 0.000 0.788 41 K HN 0.571 nan 8.250 nan 0.000 0.488 42 N N -0.489 118.320 118.700 0.181 0.000 2.412 42 N HA 0.026 4.765 4.740 -0.001 0.000 0.184 42 N C 0.510 176.007 175.510 -0.022 0.000 1.101 42 N CA 0.202 53.290 53.050 0.062 0.000 0.881 42 N CB 0.249 38.743 38.487 0.011 0.000 0.969 42 N HN 0.062 nan 8.380 nan 0.000 0.459 43 F N 0.689 120.619 119.950 -0.033 0.000 2.602 43 F HA 0.364 4.890 4.527 -0.002 0.000 0.284 43 F C 0.878 176.650 175.800 -0.046 0.000 1.111 43 F CA -0.176 57.809 58.000 -0.026 0.000 1.405 43 F CB 0.388 39.386 39.000 -0.005 0.000 1.121 43 F HN -0.118 nan 8.300 nan 0.000 0.603 44 I N -3.771 116.863 120.570 0.107 0.000 3.195 44 I HA 0.428 4.597 4.170 -0.001 0.000 0.313 44 I C -0.827 175.237 176.117 -0.088 0.000 1.237 44 I CA -1.206 60.090 61.300 -0.006 0.000 0.963 44 I CB 1.781 39.759 38.000 -0.036 0.000 1.278 44 I HN -0.293 nan 8.210 nan 0.000 0.460 45 N N 2.176 120.825 118.700 -0.085 0.000 2.469 45 N HA 0.120 4.860 4.740 -0.001 0.000 0.239 45 N C 0.890 176.306 175.510 -0.157 0.000 1.053 45 N CA 0.329 53.322 53.050 -0.095 0.000 0.937 45 N CB 1.218 39.679 38.487 -0.044 0.000 1.163 45 N HN 0.887 nan 8.380 nan 0.000 0.509 46 T N -0.045 114.341 114.554 -0.282 0.000 2.881 46 T HA -0.111 4.239 4.350 -0.001 0.000 0.270 46 T C 1.049 175.670 174.700 -0.133 0.000 1.068 46 T CA 0.955 62.798 62.100 -0.428 0.000 1.131 46 T CB 0.067 68.535 68.868 -0.667 0.000 0.871 46 T HN 0.334 nan 8.240 nan 0.000 0.479 47 D N 0.951 121.311 120.400 -0.066 0.000 2.218 47 D HA -0.040 4.599 4.640 -0.001 0.000 0.204 47 D C 2.141 178.462 176.300 0.035 0.000 0.976 47 D CA 0.657 54.655 54.000 -0.002 0.000 0.853 47 D CB -0.081 40.715 40.800 -0.006 0.000 0.939 47 D HN 0.322 nan 8.370 nan 0.000 0.481 48 V N 1.411 121.351 119.914 0.044 0.000 2.490 48 V HA -0.206 3.914 4.120 -0.001 0.000 0.250 48 V C 2.349 178.582 176.094 0.231 0.000 1.061 48 V CA 0.820 63.188 62.300 0.114 0.000 1.064 48 V CB -0.231 31.665 31.823 0.122 0.000 0.670 48 V HN 0.258 nan 8.190 nan 0.000 0.461 49 L N -0.120 121.237 121.223 0.223 0.000 2.353 49 L HA -0.130 4.209 4.340 -0.001 0.000 0.220 49 L C 2.232 179.261 176.870 0.265 0.000 1.133 49 L CA 1.633 56.672 54.840 0.330 0.000 0.798 49 L CB -1.385 40.873 42.059 0.333 0.000 0.922 49 L HN 0.419 nan 8.230 nan 0.000 0.445 50 K N -0.299 120.188 120.400 0.145 0.000 2.280 50 K HA -0.092 4.227 4.320 -0.001 0.000 0.202 50 K C 1.922 178.528 176.600 0.010 0.000 1.047 50 K CA 0.675 57.001 56.287 0.065 0.000 0.942 50 K CB 0.005 32.522 32.500 0.027 0.000 0.739 50 K HN 0.317 nan 8.250 nan 0.000 0.457 51 L N -0.671 120.529 121.223 -0.039 0.000 2.492 51 L HA -0.013 4.327 4.340 -0.001 0.000 0.223 51 L C 1.190 177.752 176.870 -0.513 0.000 1.132 51 L CA 0.700 55.349 54.840 -0.317 0.000 0.850 51 L CB -0.006 41.748 42.059 -0.508 0.000 0.966 51 L HN 0.101 nan 8.230 nan 0.000 0.454 52 F N -2.262 117.700 119.950 0.021 0.000 2.667 52 F HA 0.165 4.691 4.527 -0.001 0.000 0.288 52 F C 1.371 177.189 175.800 0.029 0.000 1.086 52 F CA -0.673 57.343 58.000 0.025 0.000 1.297 52 F CB -0.277 38.739 39.000 0.027 0.000 1.059 52 F HN -0.138 nan 8.300 nan 0.000 0.624 53 C N 1.668 121.097 119.300 0.215 0.000 2.443 53 C HA 0.122 4.581 4.460 -0.001 0.000 0.369 53 C C 1.770 176.798 174.990 0.064 0.000 1.241 53 C CA -0.670 58.422 59.018 0.124 0.000 2.413 53 C CB 0.826 28.625 27.740 0.099 0.000 2.451 53 C HN 0.446 nan 8.230 nan 0.000 0.595 54 D N 0.640 121.071 120.400 0.051 0.000 2.149 54 D HA -0.013 4.626 4.640 -0.001 0.000 0.201 54 D C -0.083 176.206 176.300 -0.018 0.000 0.972 54 D CA 1.533 55.549 54.000 0.027 0.000 0.835 54 D CB 0.118 40.947 40.800 0.049 0.000 0.966 54 D HN 0.629 nan 8.370 nan 0.000 0.476 55 N N -0.560 118.104 118.700 -0.061 0.000 2.308 55 N HA 0.359 5.098 4.740 -0.001 0.000 0.283 55 N C -1.665 173.674 175.510 -0.284 0.000 1.105 55 N CA -0.619 52.314 53.050 -0.195 0.000 0.840 55 N CB 2.545 40.845 38.487 -0.313 0.000 1.633 55 N HN -0.114 nan 8.380 nan 0.000 0.476 56 L N 1.974 123.038 121.223 -0.265 0.000 2.325 56 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 56 L C -1.706 175.041 176.870 -0.206 0.000 1.004 56 L CA -0.567 54.182 54.840 -0.151 0.000 0.823 56 L CB 0.363 42.441 42.059 0.030 0.000 1.236 56 L HN 0.558 nan 8.230 nan 0.000 0.415 57 Y N 3.563 123.925 120.300 0.103 0.000 2.425 57 Y HA 0.394 4.944 4.550 -0.001 0.000 0.347 57 Y C -0.083 175.882 175.900 0.108 0.000 0.976 57 Y CA -0.418 57.737 58.100 0.092 0.000 1.190 57 Y CB 0.949 39.452 38.460 0.072 0.000 1.136 57 Y HN 0.545 nan 8.280 nan 0.000 0.517 58 D N 3.725 124.256 120.400 0.218 0.000 2.453 58 D HA 0.059 4.699 4.640 -0.001 0.000 0.238 58 D C 0.725 177.107 176.300 0.136 0.000 1.088 58 D CA -0.559 53.538 54.000 0.162 0.000 0.854 58 D CB 0.911 41.778 40.800 0.112 0.000 1.076 58 D HN 0.781 nan 8.370 nan 0.000 0.533 59 E N 3.328 123.604 120.200 0.126 0.000 2.418 59 E HA -0.081 4.268 4.350 -0.001 0.000 0.197 59 E C 1.205 177.849 176.600 0.074 0.000 1.026 59 E CA 0.516 56.974 56.400 0.096 0.000 0.862 59 E CB 0.178 29.928 29.700 0.083 0.000 0.799 59 E HN 0.509 nan 8.360 nan 0.000 0.518 60 I N 1.193 121.805 120.570 0.069 0.000 2.400 60 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 60 I C 2.687 178.833 176.117 0.048 0.000 1.109 60 I CA 0.779 62.110 61.300 0.051 0.000 1.425 60 I CB -0.122 37.904 38.000 0.043 0.000 1.094 60 I HN 0.047 nan 8.210 nan 0.000 0.425 61 K N 0.431 120.864 120.400 0.054 0.000 2.097 61 K HA -0.189 4.130 4.320 -0.001 0.000 0.205 61 K C 0.198 176.830 176.600 0.053 0.000 1.050 61 K CA 1.395 57.712 56.287 0.049 0.000 0.938 61 K CB 0.214 32.744 32.500 0.051 0.000 0.718 61 K HN 0.075 nan 8.250 nan 0.000 0.442 62 D N -0.486 119.954 120.400 0.067 0.000 2.346 62 D HA 0.209 4.848 4.640 -0.001 0.000 0.255 62 D C -2.349 173.993 176.300 0.069 0.000 1.276 62 D CA -2.275 51.766 54.000 0.067 0.000 0.941 62 D CB 1.803 42.652 40.800 0.081 0.000 1.199 62 D HN -0.115 nan 8.370 nan 0.000 0.537 63 P HA 0.014 nan 4.420 nan 0.000 0.226 63 P C 0.600 177.933 177.300 0.055 0.000 1.153 63 P CA 0.444 63.575 63.100 0.052 0.000 0.777 63 P CB 0.341 32.066 31.700 0.040 0.000 0.794 64 L N -1.273 119.984 121.223 0.057 0.000 2.984 64 L HA 0.208 4.547 4.340 -0.001 0.000 0.246 64 L C 0.257 177.166 176.870 0.065 0.000 1.268 64 L CA -0.841 54.033 54.840 0.058 0.000 1.054 64 L CB -1.087 41.000 42.059 0.046 0.000 1.393 64 L HN 0.017 nan 8.230 nan 0.000 0.532 65 L N 1.566 122.836 121.223 0.077 0.000 2.490 65 L HA 0.084 4.424 4.340 -0.001 0.000 0.274 65 L C 0.970 177.879 176.870 0.065 0.000 1.201 65 L CA 0.484 55.370 54.840 0.078 0.000 0.869 65 L CB 0.086 42.201 42.059 0.094 0.000 1.123 65 L HN 0.211 nan 8.230 nan 0.000 0.484 66 N N 2.362 121.072 118.700 0.018 0.000 2.448 66 N HA -0.027 4.712 4.740 -0.001 0.000 0.250 66 N C 1.044 176.484 175.510 -0.116 0.000 1.136 66 N CA -0.049 52.965 53.050 -0.059 0.000 0.953 66 N CB 0.313 38.756 38.487 -0.073 0.000 1.251 66 N HN 0.699 nan 8.380 nan 0.000 0.502 67 H N 2.706 121.751 119.070 -0.042 0.000 2.456 67 H HA -0.014 4.541 4.556 -0.001 0.000 0.296 67 H C 1.625 176.926 175.328 -0.044 0.000 1.079 67 H CA 1.149 57.160 56.048 -0.062 0.000 1.322 67 H CB 0.024 29.761 29.762 -0.040 0.000 1.388 67 H HN 0.490 nan 8.280 nan 0.000 0.538 68 I N 1.032 121.279 120.570 -0.537 0.000 2.202 68 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 68 I C 1.933 177.977 176.117 -0.122 0.000 1.091 68 I CA 1.569 62.708 61.300 -0.268 0.000 1.368 68 I CB -0.391 37.431 38.000 -0.298 0.000 1.058 68 I HN 0.399 nan 8.210 nan 0.000 0.410 69 N N 0.889 119.515 118.700 -0.124 0.000 2.166 69 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 69 N C 1.988 177.480 175.510 -0.030 0.000 1.019 69 N CA 1.007 54.022 53.050 -0.059 0.000 0.856 69 N CB -0.046 38.414 38.487 -0.045 0.000 0.993 69 N HN 0.273 nan 8.380 nan 0.000 0.426 70 I N 0.624 121.153 120.570 -0.069 0.000 2.208 70 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 70 I C 2.048 178.228 176.117 0.105 0.000 1.097 70 I CA 0.984 62.240 61.300 -0.074 0.000 1.363 70 I CB -0.237 37.575 38.000 -0.312 0.000 1.051 70 I HN 0.007 nan 8.210 nan 0.000 0.413 71 V N 0.690 120.631 119.914 0.044 0.000 2.358 71 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 71 V C 2.273 178.415 176.094 0.080 0.000 1.047 71 V CA 1.797 64.141 62.300 0.074 0.000 1.035 71 V CB -0.628 31.223 31.823 0.046 0.000 0.658 71 V HN 0.441 nan 8.190 nan 0.000 0.452 72 E N 0.082 120.303 120.200 0.034 0.000 2.204 72 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 72 E C 1.913 178.515 176.600 0.004 0.000 0.989 72 E CA 0.956 57.363 56.400 0.011 0.000 0.824 72 E CB -0.278 29.416 29.700 -0.009 0.000 0.756 72 E HN 0.658 nan 8.360 nan 0.000 0.477 73 N N 0.176 118.876 118.700 0.000 0.000 2.515 73 N HA -0.075 4.665 4.740 -0.001 0.000 0.185 73 N C -0.447 174.867 175.510 -0.326 0.000 1.109 73 N CA 0.150 53.121 53.050 -0.132 0.000 0.903 73 N CB 0.252 38.649 38.487 -0.150 0.000 0.969 73 N HN 0.132 nan 8.380 nan 0.000 0.450 74 H N -1.025 118.072 119.070 0.045 0.000 2.690 74 H HA 0.253 4.808 4.556 -0.001 0.000 0.368 74 H C -0.087 175.251 175.328 0.017 0.000 1.150 74 H CA -0.630 55.459 56.048 0.067 0.000 1.174 74 H CB 1.880 31.690 29.762 0.081 0.000 1.684 74 H HN -0.007 nan 8.280 nan 0.000 0.538 75 E N 1.082 121.352 120.200 0.117 0.000 2.307 75 E HA 0.055 4.405 4.350 -0.001 0.000 0.195 75 E C -0.613 175.750 176.600 -0.396 0.000 0.975 75 E CA 0.451 56.738 56.400 -0.189 0.000 0.878 75 E CB 0.592 30.112 29.700 -0.300 0.000 0.845 75 E HN 0.421 nan 8.360 nan 0.000 0.488 76 Y N -0.152 120.251 120.300 0.171 0.000 2.442 76 Y HA 0.483 5.032 4.550 -0.001 0.000 0.344 76 Y C -0.372 175.581 175.900 0.087 0.000 0.976 76 Y CA -0.852 57.329 58.100 0.135 0.000 1.040 76 Y CB 1.468 39.882 38.460 -0.075 0.000 1.228 76 Y HN -0.187 nan 8.280 nan 0.000 0.451 77 I N 4.896 125.651 120.570 0.308 0.000 2.439 77 I HA 0.321 4.491 4.170 -0.001 0.000 0.283 77 I C -1.436 174.828 176.117 0.245 0.000 1.023 77 I CA -0.661 60.734 61.300 0.159 0.000 1.100 77 I CB 1.240 39.294 38.000 0.091 0.000 1.238 77 I HN 0.329 nan 8.210 nan 0.000 0.445 78 L N 6.930 128.232 121.223 0.131 0.000 2.317 78 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 78 L C -0.131 176.797 176.870 0.096 0.000 1.024 78 L CA -0.668 54.291 54.840 0.199 0.000 0.810 78 L CB 1.774 43.898 42.059 0.109 0.000 1.240 78 L HN 0.292 nan 8.230 nan 0.000 0.427 79 V N 5.720 125.726 119.914 0.154 0.000 2.294 79 V HA 0.660 4.779 4.120 -0.001 0.000 0.272 79 V C -1.218 174.919 176.094 0.071 0.000 1.027 79 V CA -0.385 61.949 62.300 0.056 0.000 0.823 79 V CB 1.014 32.870 31.823 0.055 0.000 1.030 79 V HN 0.633 nan 8.190 nan 0.000 0.457 80 L N 9.381 130.558 121.223 -0.077 0.000 2.482 80 L HA 0.791 5.130 4.340 -0.001 0.000 0.269 80 L C -2.769 173.928 176.870 -0.289 0.000 0.967 80 L CA -1.390 53.324 54.840 -0.210 0.000 0.851 80 L CB 2.540 44.337 42.059 -0.436 0.000 1.242 80 L HN 0.410 nan 8.230 nan 0.000 0.404 81 P HA 0.490 nan 4.420 nan 0.000 0.276 81 P C -1.404 175.847 177.300 -0.082 0.000 1.244 81 P CA -0.476 62.526 63.100 -0.162 0.000 0.801 81 P CB 1.160 32.770 31.700 -0.150 0.000 1.006 82 A N 1.446 124.253 122.820 -0.020 0.000 2.258 82 A HA 0.554 4.873 4.320 -0.001 0.000 0.316 82 A C 0.307 177.904 177.584 0.021 0.000 1.279 82 A CA -0.340 51.704 52.037 0.012 0.000 0.876 82 A CB 0.006 19.039 19.000 0.055 0.000 1.170 82 A HN 0.540 nan 8.150 nan 0.000 0.520 83 S N 1.982 117.688 115.700 0.011 0.000 2.603 83 S HA 0.517 4.986 4.470 -0.001 0.000 0.268 83 S C 1.333 175.971 174.600 0.062 0.000 1.317 83 S CA -0.082 58.134 58.200 0.026 0.000 1.012 83 S CB 1.368 64.570 63.200 0.003 0.000 0.926 83 S HN 1.531 nan 8.310 nan 0.000 0.539 84 A N 1.874 124.744 122.820 0.084 0.000 1.908 84 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 84 A C 2.176 179.801 177.584 0.068 0.000 1.181 84 A CA 1.801 53.897 52.037 0.099 0.000 0.627 84 A CB -1.403 17.662 19.000 0.108 0.000 0.818 84 A HN 0.993 nan 8.150 nan 0.000 0.445 85 N N -0.842 117.890 118.700 0.054 0.000 2.036 85 N HA -0.173 4.566 4.740 -0.001 0.000 0.195 85 N C 1.675 177.204 175.510 0.030 0.000 1.037 85 N CA 2.196 55.270 53.050 0.039 0.000 0.855 85 N CB -0.233 38.275 38.487 0.035 0.000 1.033 85 N HN 0.411 nan 8.380 nan 0.000 0.423 86 T N 1.469 116.040 114.554 0.028 0.000 2.821 86 T HA 0.016 4.366 4.350 -0.001 0.000 0.267 86 T C 2.041 176.757 174.700 0.027 0.000 1.046 86 T CA 0.686 62.798 62.100 0.021 0.000 1.139 86 T CB -0.045 68.832 68.868 0.015 0.000 0.871 86 T HN 0.225 nan 8.240 nan 0.000 0.454 87 I N 1.614 122.209 120.570 0.041 0.000 2.127 87 I HA -0.242 3.927 4.170 -0.001 0.000 0.241 87 I C 2.235 178.371 176.117 0.033 0.000 1.075 87 I CA 1.527 62.855 61.300 0.047 0.000 1.334 87 I CB -0.465 37.580 38.000 0.075 0.000 1.040 87 I HN 0.336 nan 8.210 nan 0.000 0.405 88 N N 0.337 119.057 118.700 0.033 0.000 2.223 88 N HA -0.172 4.567 4.740 -0.001 0.000 0.185 88 N C 1.772 177.288 175.510 0.010 0.000 1.016 88 N CA 0.857 53.921 53.050 0.024 0.000 0.863 88 N CB 0.012 38.518 38.487 0.032 0.000 0.983 88 N HN 0.334 nan 8.380 nan 0.000 0.429 89 K N 0.864 121.269 120.400 0.008 0.000 2.025 89 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 89 K C 1.956 178.551 176.600 -0.007 0.000 1.049 89 K CA 0.871 57.156 56.287 -0.002 0.000 0.933 89 K CB -0.061 32.439 32.500 -0.001 0.000 0.714 89 K HN 0.160 nan 8.250 nan 0.000 0.438 90 I N 1.139 121.709 120.570 -0.000 0.000 2.208 90 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 90 I C 2.483 178.593 176.117 -0.011 0.000 1.097 90 I CA 1.173 62.472 61.300 -0.002 0.000 1.363 90 I CB -0.439 37.568 38.000 0.013 0.000 1.051 90 I HN 0.155 nan 8.210 nan 0.000 0.413 91 A N 0.774 123.591 122.820 -0.005 0.000 1.978 91 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 91 A C 1.773 179.343 177.584 -0.023 0.000 1.170 91 A CA 2.155 54.185 52.037 -0.011 0.000 0.636 91 A CB -0.801 18.198 19.000 -0.002 0.000 0.810 91 A HN 0.519 nan 8.150 nan 0.000 0.448 92 N N -1.506 117.181 118.700 -0.022 0.000 2.270 92 N HA 0.346 5.085 4.740 -0.001 0.000 0.198 92 N C 0.884 176.371 175.510 -0.040 0.000 1.117 92 N CA 0.725 53.758 53.050 -0.030 0.000 0.845 92 N CB 0.538 39.010 38.487 -0.025 0.000 0.980 92 N HN 0.542 nan 8.380 nan 0.000 0.486 93 G N 0.800 109.573 108.800 -0.045 0.000 2.155 93 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 93 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 93 G C 0.039 174.912 174.900 -0.046 0.000 0.983 93 G CA -0.188 44.878 45.100 -0.055 0.000 0.676 93 G HN 0.319 nan 8.290 nan 0.000 0.528 94 I N 1.103 121.652 120.570 -0.035 0.000 2.452 94 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 94 I C 1.101 177.198 176.117 -0.033 0.000 1.079 94 I CA -0.090 61.191 61.300 -0.032 0.000 1.387 94 I CB 0.671 38.656 38.000 -0.025 0.000 1.404 94 I HN 0.374 nan 8.210 nan 0.000 0.522 95 C N 2.308 121.583 119.300 -0.042 0.000 3.335 95 C HA 0.349 4.809 4.460 -0.001 0.000 0.217 95 C C 0.629 175.588 174.990 -0.051 0.000 1.330 95 C CA -0.869 58.118 59.018 -0.052 0.000 1.470 95 C CB -0.932 26.762 27.740 -0.076 0.000 1.806 95 C HN 0.789 nan 8.230 nan 0.000 0.468 96 D N 0.628 121.009 120.400 -0.033 0.000 2.340 96 D HA 0.094 4.733 4.640 -0.001 0.000 0.217 96 D C 0.261 176.551 176.300 -0.017 0.000 1.081 96 D CA 0.258 54.243 54.000 -0.025 0.000 0.842 96 D CB -0.074 40.717 40.800 -0.015 0.000 0.934 96 D HN 0.725 nan 8.370 nan 0.000 0.511 97 N N -1.222 117.467 118.700 -0.019 0.000 2.732 97 N HA 0.166 4.905 4.740 -0.001 0.000 0.259 97 N C 0.241 175.741 175.510 -0.017 0.000 1.402 97 N CA -0.976 52.072 53.050 -0.005 0.000 0.829 97 N CB 0.940 39.435 38.487 0.014 0.000 1.495 97 N HN -0.132 nan 8.380 nan 0.000 0.511 98 L N 0.382 121.607 121.223 0.002 0.000 2.012 98 L HA 0.064 4.403 4.340 -0.001 0.000 0.210 98 L C 1.855 178.719 176.870 -0.011 0.000 1.073 98 L CA 1.556 56.395 54.840 -0.002 0.000 0.748 98 L CB -0.940 41.140 42.059 0.035 0.000 0.891 98 L HN 0.756 nan 8.230 nan 0.000 0.431 99 L N -1.452 119.774 121.223 0.005 0.000 1.990 99 L HA -0.284 4.055 4.340 -0.001 0.000 0.213 99 L C 2.452 179.313 176.870 -0.016 0.000 1.072 99 L CA 2.380 57.216 54.840 -0.007 0.000 0.755 99 L CB -0.637 41.423 42.059 0.002 0.000 0.889 99 L HN 0.404 nan 8.230 nan 0.000 0.432 100 T N -1.551 112.994 114.554 -0.015 0.000 2.915 100 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 100 T C 1.653 176.331 174.700 -0.037 0.000 1.071 100 T CA 1.777 63.866 62.100 -0.019 0.000 1.132 100 T CB -0.161 68.698 68.868 -0.015 0.000 0.878 100 T HN 0.512 nan 8.240 nan 0.000 0.479 101 T N 0.908 115.422 114.554 -0.067 0.000 2.904 101 T HA 0.014 4.363 4.350 -0.001 0.000 0.267 101 T C 1.957 176.609 174.700 -0.081 0.000 1.059 101 T CA 0.731 62.752 62.100 -0.132 0.000 1.137 101 T CB -0.236 68.479 68.868 -0.255 0.000 0.879 101 T HN 0.174 nan 8.240 nan 0.000 0.467 102 V N 0.795 120.691 119.914 -0.029 0.000 2.427 102 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 102 V C 2.698 178.810 176.094 0.030 0.000 1.051 102 V CA 1.287 63.598 62.300 0.018 0.000 1.048 102 V CB -0.581 31.230 31.823 -0.021 0.000 0.666 102 V HN 0.589 nan 8.190 nan 0.000 0.456 103 C N -0.590 118.720 119.300 0.017 0.000 2.435 103 C HA -0.068 4.391 4.460 -0.001 0.000 0.279 103 C C 2.622 177.654 174.990 0.071 0.000 1.321 103 C CA 0.951 59.993 59.018 0.039 0.000 1.752 103 C CB -0.972 26.783 27.740 0.025 0.000 1.959 103 C HN 0.641 nan 8.230 nan 0.000 0.500 104 L N 0.842 122.092 121.223 0.044 0.000 2.027 104 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 104 L C 2.551 179.502 176.870 0.136 0.000 1.074 104 L CA 2.077 56.942 54.840 0.043 0.000 0.745 104 L CB -0.779 41.270 42.059 -0.017 0.000 0.898 104 L HN 0.225 nan 8.230 nan 0.000 0.433 105 T N -0.605 114.029 114.554 0.132 0.000 2.788 105 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 105 T C 1.243 176.068 174.700 0.209 0.000 1.044 105 T CA 1.267 63.480 62.100 0.188 0.000 1.139 105 T CB -0.547 68.445 68.868 0.206 0.000 0.867 105 T HN 0.556 nan 8.240 nan 0.000 0.454 106 G N 0.730 109.619 108.800 0.148 0.000 3.959 106 G HA2 0.318 4.277 3.960 -0.001 0.000 0.298 106 G HA3 0.318 4.277 3.960 -0.001 0.000 0.298 106 G C 0.809 175.721 174.900 0.020 0.000 1.211 106 G CA -0.423 44.709 45.100 0.054 0.000 1.001 106 G HN 0.613 nan 8.290 nan 0.000 0.561 107 Y N -0.629 119.661 120.300 -0.018 0.000 2.315 107 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 107 Y C 2.167 178.026 175.900 -0.068 0.000 1.154 107 Y CA 1.259 59.336 58.100 -0.039 0.000 1.229 107 Y CB -0.352 38.086 38.460 -0.036 0.000 0.980 107 Y HN 0.365 nan 8.280 nan 0.000 0.540 108 Q N 0.733 120.097 119.800 -0.728 0.000 2.297 108 Q HA -0.022 4.317 4.340 -0.001 0.000 0.204 108 Q C 1.070 176.894 176.000 -0.294 0.000 0.962 108 Q CA 1.259 56.735 55.803 -0.545 0.000 0.879 108 Q CB -0.014 28.353 28.738 -0.619 0.000 0.947 108 Q HN 0.605 nan 8.270 nan 0.000 0.462 109 K N -0.134 120.150 120.400 -0.194 0.000 2.455 109 K HA 0.168 4.487 4.320 -0.001 0.000 0.206 109 K C -0.658 175.956 176.600 0.023 0.000 1.027 109 K CA -0.277 55.978 56.287 -0.052 0.000 1.113 109 K CB 0.691 33.197 32.500 0.011 0.000 0.850 109 K HN -0.034 nan 8.250 nan 0.000 0.503 110 L N 1.305 122.445 121.223 -0.140 0.000 2.305 110 L HA 0.355 4.694 4.340 -0.001 0.000 0.281 110 L C -1.037 175.664 176.870 -0.281 0.000 1.085 110 L CA -0.079 54.725 54.840 -0.060 0.000 0.813 110 L CB 0.196 42.244 42.059 -0.018 0.000 1.157 110 L HN -0.055 nan 8.230 nan 0.000 0.436 111 F N 5.688 125.694 119.950 0.094 0.000 2.499 111 F HA 0.504 5.031 4.527 -0.001 0.000 0.333 111 F C -0.128 175.693 175.800 0.035 0.000 1.138 111 F CA -0.560 57.510 58.000 0.117 0.000 0.945 111 F CB 1.135 40.271 39.000 0.226 0.000 1.181 111 F HN 0.180 nan 8.300 nan 0.000 0.435 112 I N 3.897 124.497 120.570 0.051 0.000 2.354 112 I HA 0.326 4.495 4.170 -0.001 0.000 0.292 112 I C -1.065 174.870 176.117 -0.304 0.000 0.989 112 I CA -0.566 60.716 61.300 -0.029 0.000 1.188 112 I CB 1.220 39.235 38.000 0.025 0.000 1.342 112 I HN 0.411 nan 8.210 nan 0.000 0.457 113 F N 6.972 126.904 119.950 -0.029 0.000 2.359 113 F HA 0.397 4.924 4.527 -0.001 0.000 0.370 113 F C -2.222 173.521 175.800 -0.095 0.000 1.077 113 F CA -2.403 55.516 58.000 -0.135 0.000 1.136 113 F CB 0.615 39.439 39.000 -0.293 0.000 1.387 113 F HN 0.192 nan 8.300 nan 0.000 0.468 114 P HA -0.019 nan 4.420 nan 0.000 0.266 114 P C -0.544 176.735 177.300 -0.035 0.000 1.195 114 P CA 0.104 63.230 63.100 0.043 0.000 0.768 114 P CB 0.556 32.304 31.700 0.080 0.000 0.838 115 N N 3.413 122.102 118.700 -0.018 0.000 2.542 115 N HA 0.497 5.236 4.740 -0.001 0.000 0.288 115 N C -1.308 174.197 175.510 -0.007 0.000 1.115 115 N CA -0.366 52.656 53.050 -0.047 0.000 0.924 115 N CB 0.865 39.319 38.487 -0.053 0.000 1.526 115 N HN 0.411 nan 8.380 nan 0.000 0.515 116 M N 0.921 120.517 119.600 -0.006 0.000 2.956 116 M HA 0.351 4.830 4.480 -0.001 0.000 0.272 116 M C -1.683 174.642 176.300 0.041 0.000 1.132 116 M CA -0.999 54.329 55.300 0.046 0.000 0.805 116 M CB 1.210 33.878 32.600 0.115 0.000 1.639 116 M HN 0.199 nan 8.290 nan 0.000 0.520 117 N N 0.882 119.621 118.700 0.066 0.000 2.479 117 N HA 0.085 4.824 4.740 -0.001 0.000 0.257 117 N C 0.496 176.063 175.510 0.095 0.000 1.232 117 N CA 0.005 53.092 53.050 0.062 0.000 0.920 117 N CB 1.220 39.747 38.487 0.065 0.000 1.105 117 N HN 0.793 nan 8.380 nan 0.000 0.444 118 I N 3.844 124.461 120.570 0.077 0.000 2.248 118 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 118 I C 2.544 178.765 176.117 0.174 0.000 1.107 118 I CA 1.517 62.891 61.300 0.123 0.000 1.373 118 I CB -0.345 37.701 38.000 0.077 0.000 1.055 118 I HN 0.691 nan 8.210 nan 0.000 0.418 119 R N -0.245 120.326 120.500 0.117 0.000 2.115 119 R HA -0.143 4.197 4.340 -0.001 0.000 0.230 119 R C 2.196 178.561 176.300 0.108 0.000 1.111 119 R CA 1.674 57.833 56.100 0.097 0.000 0.976 119 R CB -0.221 30.119 30.300 0.068 0.000 0.870 119 R HN 0.359 nan 8.270 nan 0.000 0.445 120 M N -0.815 118.866 119.600 0.134 0.000 2.175 120 M HA -0.178 4.302 4.480 -0.001 0.000 0.264 120 M C 2.009 178.413 176.300 0.173 0.000 1.063 120 M CA 1.340 56.721 55.300 0.135 0.000 1.119 120 M CB -0.417 32.266 32.600 0.140 0.000 1.377 120 M HN 0.378 nan 8.290 nan 0.000 0.415 121 W N 1.011 122.317 121.300 0.010 0.000 2.392 121 W HA -0.112 4.550 4.660 0.003 0.000 0.279 121 W C 1.556 178.068 176.519 -0.011 0.000 1.225 121 W CA 1.434 58.781 57.345 0.002 0.000 1.233 121 W CB -0.143 29.318 29.460 0.003 0.000 1.122 121 W HN 0.245 nan 8.180 nan 0.000 0.561 122 G N 0.653 109.449 108.800 -0.006 0.000 2.920 122 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.208 122 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.208 122 G C 0.547 175.343 174.900 -0.174 0.000 1.159 122 G CA -0.365 44.659 45.100 -0.127 0.000 0.784 122 G HN 0.082 nan 8.290 nan 0.000 0.535 123 N N 1.146 119.759 118.700 -0.145 0.000 2.447 123 N HA 0.055 4.795 4.740 -0.001 0.000 0.263 123 N C -1.446 173.888 175.510 -0.294 0.000 1.226 123 N CA -1.099 51.856 53.050 -0.157 0.000 0.906 123 N CB 1.882 40.353 38.487 -0.027 0.000 1.060 123 N HN -0.099 nan 8.380 nan 0.000 0.468 124 P HA -0.097 nan 4.420 nan 0.000 0.215 124 P C 0.816 177.800 177.300 -0.527 0.000 1.153 124 P CA 1.509 64.257 63.100 -0.586 0.000 0.853 124 P CB 0.010 31.204 31.700 -0.844 0.000 0.788 125 F N -1.367 118.537 119.950 -0.077 0.000 2.186 125 F HA -0.078 4.445 4.527 -0.006 0.000 0.299 125 F C 2.243 177.994 175.800 -0.082 0.000 1.090 125 F CA 0.318 58.278 58.000 -0.067 0.000 1.307 125 F CB -1.342 37.631 39.000 -0.046 0.000 1.019 125 F HN -0.143 nan 8.300 nan 0.000 0.489 126 L N 0.328 121.563 121.223 0.020 0.000 1.994 126 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 126 L C 2.424 179.204 176.870 -0.150 0.000 1.071 126 L CA 1.831 56.642 54.840 -0.048 0.000 0.745 126 L CB -0.956 41.054 42.059 -0.081 0.000 0.892 126 L HN 0.013 nan 8.230 nan 0.000 0.431 127 Q N 0.193 119.837 119.800 -0.261 0.000 2.096 127 Q HA -0.283 4.057 4.340 -0.001 0.000 0.204 127 Q C 2.347 178.240 176.000 -0.178 0.000 0.982 127 Q CA 2.029 57.649 55.803 -0.306 0.000 0.850 127 Q CB -0.441 28.083 28.738 -0.356 0.000 0.901 127 Q HN 0.616 nan 8.270 nan 0.000 0.422 128 K N 0.635 120.958 120.400 -0.129 0.000 2.097 128 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 128 K C 1.592 178.166 176.600 -0.043 0.000 1.049 128 K CA 1.442 57.686 56.287 -0.072 0.000 0.933 128 K CB -0.013 32.468 32.500 -0.033 0.000 0.717 128 K HN 0.250 nan 8.250 nan 0.000 0.442 129 N N 0.072 118.754 118.700 -0.031 0.000 2.270 129 N HA -0.059 4.680 4.740 -0.001 0.000 0.181 129 N C 1.726 177.222 175.510 -0.024 0.000 1.016 129 N CA 0.929 53.970 53.050 -0.015 0.000 0.870 129 N CB 0.016 38.505 38.487 0.004 0.000 0.979 129 N HN 0.139 nan 8.380 nan 0.000 0.431 130 I N 1.145 121.685 120.570 -0.049 0.000 2.315 130 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 130 I C 1.433 177.536 176.117 -0.024 0.000 1.117 130 I CA 1.047 62.327 61.300 -0.033 0.000 1.404 130 I CB -0.182 37.771 38.000 -0.077 0.000 1.071 130 I HN 0.122 nan 8.210 nan 0.000 0.419 131 D N 0.676 121.050 120.400 -0.044 0.000 2.097 131 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 131 D C 2.020 178.309 176.300 -0.019 0.000 0.989 131 D CA 1.041 55.022 54.000 -0.031 0.000 0.827 131 D CB -0.334 40.440 40.800 -0.043 0.000 0.966 131 D HN 0.144 nan 8.370 nan 0.000 0.456 132 L N 0.762 121.973 121.223 -0.020 0.000 2.042 132 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 132 L C 2.209 179.073 176.870 -0.009 0.000 1.076 132 L CA 1.402 56.233 54.840 -0.015 0.000 0.749 132 L CB -0.594 41.456 42.059 -0.015 0.000 0.893 132 L HN 0.024 nan 8.230 nan 0.000 0.432 133 L N -0.919 120.302 121.223 -0.004 0.000 2.017 133 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 133 L C 2.598 179.472 176.870 0.007 0.000 1.073 133 L CA 1.568 56.411 54.840 0.005 0.000 0.745 133 L CB -0.573 41.494 42.059 0.014 0.000 0.894 133 L HN 0.228 nan 8.230 nan 0.000 0.432 134 K N 0.220 120.625 120.400 0.008 0.000 2.057 134 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 134 K C 1.507 178.108 176.600 0.001 0.000 1.049 134 K CA 1.609 57.902 56.287 0.009 0.000 0.931 134 K CB -0.306 32.204 32.500 0.017 0.000 0.714 134 K HN 0.428 nan 8.250 nan 0.000 0.440 135 N N 0.938 119.637 118.700 -0.001 0.000 2.575 135 N HA -0.036 4.703 4.740 -0.001 0.000 0.192 135 N C 0.210 175.721 175.510 0.001 0.000 1.200 135 N CA 0.014 53.063 53.050 -0.003 0.000 0.897 135 N CB 0.143 38.626 38.487 -0.007 0.000 0.990 135 N HN 0.169 nan 8.380 nan 0.000 0.449 136 N N 0.620 119.324 118.700 0.006 0.000 2.377 136 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 136 N C -0.953 174.583 175.510 0.043 0.000 1.332 136 N CA 0.114 53.177 53.050 0.021 0.000 0.877 136 N CB 0.969 39.462 38.487 0.011 0.000 1.299 136 N HN -0.003 nan 8.380 nan 0.000 0.501 137 D N -0.390 120.015 120.400 0.010 0.000 3.090 137 D HA -0.127 4.512 4.640 -0.001 0.000 0.215 137 D C -0.672 175.593 176.300 -0.058 0.000 1.140 137 D CA 0.656 54.643 54.000 -0.021 0.000 0.937 137 D CB -0.980 39.814 40.800 -0.009 0.000 1.108 137 D HN 0.036 nan 8.370 nan 0.000 0.420 138 V N 0.469 120.363 119.914 -0.035 0.000 2.370 138 V HA 0.268 4.387 4.120 -0.001 0.000 0.279 138 V C 0.551 176.595 176.094 -0.083 0.000 1.029 138 V CA -0.633 61.627 62.300 -0.066 0.000 0.870 138 V CB 1.675 33.497 31.823 -0.001 0.000 0.984 138 V HN -0.045 nan 8.190 nan 0.000 0.451 139 K N 4.080 124.364 120.400 -0.193 0.000 2.378 139 K HA 0.371 4.691 4.320 -0.001 0.000 0.288 139 K C -0.635 176.064 176.600 0.165 0.000 1.057 139 K CA 0.143 56.383 56.287 -0.079 0.000 0.971 139 K CB 0.804 33.081 32.500 -0.372 0.000 0.975 139 K HN 0.454 nan 8.250 nan 0.000 0.475 140 V N 4.897 124.955 119.914 0.240 0.000 2.350 140 V HA 0.174 4.293 4.120 -0.001 0.000 0.285 140 V C -0.708 175.445 176.094 0.099 0.000 1.014 140 V CA -1.106 61.279 62.300 0.141 0.000 0.831 140 V CB 0.477 32.358 31.823 0.097 0.000 1.000 140 V HN 0.625 nan 8.190 nan 0.000 0.433 141 Y N 3.480 123.456 120.300 -0.539 0.000 2.397 141 Y HA 0.250 4.799 4.550 -0.001 0.000 0.335 141 Y C 0.913 176.591 175.900 -0.370 0.000 1.213 141 Y CA 0.354 57.864 58.100 -0.984 0.000 1.391 141 Y CB 1.088 38.551 38.460 -1.661 0.000 1.293 141 Y HN 0.603 nan 8.280 nan 0.000 0.557 142 S N 8.695 123.937 115.700 -0.764 0.000 2.415 142 S HA 0.286 4.755 4.470 -0.001 0.000 0.313 142 S C -2.288 172.018 174.600 -0.491 0.000 1.067 142 S CA -1.179 56.764 58.200 -0.429 0.000 1.099 142 S CB 0.426 63.452 63.200 -0.290 0.000 0.991 142 S HN 0.584 nan 8.310 nan 0.000 0.491 143 P HA -0.094 nan 4.420 nan 0.000 0.276 143 P C -0.898 176.344 177.300 -0.098 0.000 1.248 143 P CA 0.246 63.260 63.100 -0.145 0.000 0.834 143 P CB 0.289 31.677 31.700 -0.520 0.000 0.888 144 D N 0.287 120.661 120.400 -0.044 0.000 2.412 144 D HA 0.314 4.953 4.640 -0.001 0.000 0.224 144 D C -0.207 176.049 176.300 -0.073 0.000 1.093 144 D CA -0.146 53.838 54.000 -0.027 0.000 0.850 144 D CB 0.051 40.864 40.800 0.023 0.000 1.046 144 D HN 0.133 nan 8.370 nan 0.000 0.507 145 M N 2.818 122.374 119.600 -0.073 0.000 3.213 145 M HA 0.249 4.728 4.480 -0.001 0.000 0.275 145 M C -1.260 175.021 176.300 -0.032 0.000 1.424 145 M CA -0.030 55.233 55.300 -0.063 0.000 1.561 145 M CB -0.801 31.770 32.600 -0.048 0.000 1.109 145 M HN 0.186 nan 8.290 nan 0.000 0.552 146 N N 1.210 119.892 118.700 -0.029 0.000 2.242 146 N HA 0.578 5.317 4.740 -0.001 0.000 0.292 146 N C -1.312 174.190 175.510 -0.014 0.000 1.125 146 N CA -1.032 52.008 53.050 -0.016 0.000 0.783 146 N CB 1.924 40.404 38.487 -0.012 0.000 1.558 146 N HN 0.321 nan 8.380 nan 0.000 0.472 159 N N -0.178 118.519 118.700 -0.004 0.000 2.710 159 N HA 0.636 5.375 4.740 -0.001 0.000 0.257 159 N C -2.163 173.321 175.510 -0.042 0.000 1.327 159 N CA -0.481 52.561 53.050 -0.013 0.000 0.861 159 N CB 2.088 40.569 38.487 -0.009 0.000 1.532 159 N HN 0.486 nan 8.380 nan 0.000 0.499 160 I N 0.258 120.798 120.570 -0.050 0.000 2.797 160 I HA 0.725 4.895 4.170 -0.001 0.000 0.307 160 I C -0.728 175.353 176.117 -0.059 0.000 1.033 160 I CA 0.096 61.342 61.300 -0.091 0.000 1.071 160 I CB 2.122 40.054 38.000 -0.112 0.000 1.255 160 I HN 0.644 nan 8.210 nan 0.000 0.445 161 T N 4.830 119.345 114.554 -0.066 0.000 2.731 161 T HA 0.460 4.810 4.350 -0.001 0.000 0.300 161 T C -0.880 173.804 174.700 -0.027 0.000 1.283 161 T CA -0.831 61.249 62.100 -0.033 0.000 1.005 161 T CB 1.194 70.051 68.868 -0.019 0.000 1.420 161 T HN 0.404 nan 8.240 nan 0.000 0.503 162 M N 1.769 121.367 119.600 -0.003 0.000 2.277 162 M HA 0.369 4.848 4.480 -0.001 0.000 0.350 162 M C -2.478 173.829 176.300 0.013 0.000 1.180 162 M CA -2.930 52.376 55.300 0.009 0.000 1.103 162 M CB 0.253 32.902 32.600 0.082 0.000 1.577 162 M HN 0.194 nan 8.290 nan 0.000 0.459 163 P HA 0.047 nan 4.420 nan 0.000 0.263 163 P C -0.375 176.900 177.300 -0.042 0.000 1.247 163 P CA -0.096 62.912 63.100 -0.153 0.000 0.876 163 P CB -0.243 31.164 31.700 -0.489 0.000 0.928 164 N N 3.869 122.547 118.700 -0.035 0.000 2.237 164 N HA -0.136 4.603 4.740 -0.001 0.000 0.245 164 N C 1.286 176.736 175.510 -0.101 0.000 1.239 164 N CA 0.286 53.293 53.050 -0.072 0.000 0.842 164 N CB 0.258 38.721 38.487 -0.040 0.000 1.089 164 N HN 0.146 nan 8.380 nan 0.000 0.454 165 I N 1.649 122.108 120.570 -0.186 0.000 2.185 165 I HA -0.281 3.888 4.170 -0.001 0.000 0.246 165 I C 2.088 178.134 176.117 -0.118 0.000 1.088 165 I CA 1.657 62.850 61.300 -0.178 0.000 1.347 165 I CB -1.269 36.605 38.000 -0.210 0.000 1.041 165 I HN 0.841 nan 8.210 nan 0.000 0.415 166 E N 1.045 121.196 120.200 -0.083 0.000 2.051 166 E HA -0.236 4.113 4.350 -0.001 0.000 0.192 166 E C 1.910 178.509 176.600 -0.002 0.000 0.991 166 E CA 1.709 58.082 56.400 -0.045 0.000 0.799 166 E CB -0.121 29.569 29.700 -0.016 0.000 0.748 166 E HN 0.589 nan 8.360 nan 0.000 0.449 167 N N 0.146 118.859 118.700 0.021 0.000 2.036 167 N HA -0.202 4.537 4.740 -0.001 0.000 0.195 167 N C 2.108 177.675 175.510 0.095 0.000 1.037 167 N CA 1.490 54.603 53.050 0.106 0.000 0.855 167 N CB -0.254 38.287 38.487 0.090 0.000 1.033 167 N HN 0.131 nan 8.380 nan 0.000 0.423 168 V N 1.240 121.093 119.914 -0.102 0.000 2.343 168 V HA -0.149 3.971 4.120 -0.001 0.000 0.247 168 V C 2.064 178.160 176.094 0.003 0.000 1.051 168 V CA 1.333 63.514 62.300 -0.200 0.000 1.036 168 V CB -0.459 30.994 31.823 -0.616 0.000 0.654 168 V HN 0.215 nan 8.190 nan 0.000 0.451 169 L N 1.531 122.715 121.223 -0.064 0.000 2.012 169 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 169 L C 2.270 179.113 176.870 -0.046 0.000 1.073 169 L CA 2.698 57.476 54.840 -0.103 0.000 0.748 169 L CB -1.307 40.631 42.059 -0.202 0.000 0.891 169 L HN 0.502 nan 8.230 nan 0.000 0.431 170 N N -2.048 116.678 118.700 0.043 0.000 2.331 170 N HA -0.181 4.558 4.740 -0.001 0.000 0.180 170 N C 1.628 177.253 175.510 0.192 0.000 1.019 170 N CA 0.845 53.949 53.050 0.090 0.000 0.881 170 N CB -0.129 38.430 38.487 0.120 0.000 0.972 170 N HN 0.275 nan 8.380 nan 0.000 0.435 171 F N 0.875 120.915 119.950 0.151 0.000 2.293 171 F HA 0.015 4.541 4.527 -0.002 0.000 0.297 171 F C 1.840 177.729 175.800 0.149 0.000 1.089 171 F CA 0.644 58.789 58.000 0.241 0.000 1.377 171 F CB 0.047 39.301 39.000 0.423 0.000 1.051 171 F HN -0.216 nan 8.300 nan 0.000 0.511 172 V N -0.180 119.766 119.914 0.054 0.000 2.446 172 V HA -0.176 3.943 4.120 -0.001 0.000 0.244 172 V C 2.100 178.004 176.094 -0.316 0.000 1.039 172 V CA 0.926 62.958 62.300 -0.447 0.000 1.045 172 V CB -0.404 31.112 31.823 -0.512 0.000 0.681 172 V HN 0.178 nan 8.190 nan 0.000 0.459 173 L N 0.581 121.661 121.223 -0.237 0.000 2.478 173 L HA 0.099 4.438 4.340 -0.001 0.000 0.223 173 L C 1.247 178.071 176.870 -0.076 0.000 1.140 173 L CA 0.916 55.600 54.840 -0.259 0.000 0.842 173 L CB -1.741 40.029 42.059 -0.481 0.000 0.953 173 L HN 0.486 nan 8.230 nan 0.000 0.452 174 N N 0.000 118.681 118.700 -0.032 0.000 1.763 174 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 174 N CA 0.000 53.054 53.050 0.007 0.000 0.885 174 N CB 0.000 38.493 38.487 0.010 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667