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 1dzd_1_A DATA FIRST_RESID 28 DATA SEQUENCE LYCSNGGHFL RILPDGTVDG TRDRSDQHIQ LQLSAESVGE VYIKSTETGQ DATA SEQUENCE YLAMDTDGLL YGSQTPNEEC LFLERLEENH YNTYISKKHA EKNWFVGLKK DATA SEQUENCE NGSCKRGPRT HYGQKAILFL PLPVSSD 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.664 176.870 -0.343 0.000 1.165 28 L CA 0.000 54.396 54.840 -0.739 0.000 0.813 28 L CB 0.000 41.618 42.059 -0.736 0.000 0.961 29 Y N 3.443 123.630 120.300 -0.189 0.000 2.544 29 Y HA 0.344 4.582 4.550 -0.519 0.000 0.330 29 Y C 0.568 176.421 175.900 -0.079 0.000 1.136 29 Y CA 0.708 58.735 58.100 -0.122 0.000 1.417 29 Y CB 0.992 39.383 38.460 -0.115 0.000 1.229 29 Y HN 0.606 nan 8.280 nan 0.000 0.532 30 C N 1.648 120.988 119.300 0.066 0.000 2.913 30 C HA 0.363 4.513 4.460 -0.516 0.000 0.322 30 C C 1.270 176.292 174.990 0.054 0.000 1.292 30 C CA -0.634 58.355 59.018 -0.049 0.000 1.649 30 C CB 1.679 29.263 27.740 -0.260 0.000 2.139 30 C HN 0.838 nan 8.230 nan 0.000 0.475 31 S N 2.118 117.851 115.700 0.056 0.000 2.954 31 S HA 0.104 4.265 4.470 -0.516 0.000 0.234 31 S C 0.060 174.623 174.600 -0.062 0.000 0.978 31 S CA 0.407 58.623 58.200 0.027 0.000 1.045 31 S CB -1.381 61.766 63.200 -0.087 0.000 0.807 31 S HN 0.751 nan 8.310 nan 0.000 0.508 32 N N -1.303 117.354 118.700 -0.072 0.000 3.157 32 N HA 0.523 4.953 4.740 -0.516 0.000 0.291 32 N C -0.279 175.193 175.510 -0.064 0.000 1.515 32 N CA -0.318 52.684 53.050 -0.080 0.000 0.807 32 N CB 0.773 39.184 38.487 -0.126 0.000 1.672 32 N HN 0.021 nan 8.380 nan 0.000 0.592 33 G N -0.348 108.430 108.800 -0.036 0.000 2.239 33 G HA2 0.305 3.956 3.960 -0.516 0.000 0.278 33 G HA3 0.305 3.956 3.960 -0.516 0.000 0.278 33 G C 0.389 175.198 174.900 -0.153 0.000 1.071 33 G CA 0.152 45.203 45.100 -0.082 0.000 1.198 33 G HN 0.607 nan 8.290 nan 0.000 0.410 34 G N 1.943 110.539 108.800 -0.339 0.000 2.334 34 G HA2 0.491 4.141 3.960 -0.516 0.000 0.261 34 G HA3 0.491 4.141 3.960 -0.516 0.000 0.261 34 G C -0.304 174.284 174.900 -0.520 0.000 1.257 34 G CA -0.134 44.747 45.100 -0.365 0.000 0.935 34 G HN 0.820 nan 8.290 nan 0.000 0.480 35 H N 0.317 119.304 119.070 -0.138 0.000 2.984 35 H HA 0.557 4.800 4.556 -0.522 0.000 0.277 35 H C -1.256 174.025 175.328 -0.079 0.000 1.502 35 H CA -0.720 55.301 56.048 -0.045 0.000 1.195 35 H CB 1.153 30.939 29.762 0.040 0.000 1.866 35 H HN 0.421 nan 8.280 nan 0.000 0.594 36 F N 0.143 120.185 119.950 0.153 0.000 2.523 36 F HA 0.351 4.557 4.527 -0.535 0.000 0.329 36 F C 0.363 176.194 175.800 0.051 0.000 1.061 36 F CA -0.763 57.281 58.000 0.074 0.000 0.967 36 F CB 1.155 40.172 39.000 0.027 0.000 1.218 36 F HN 0.202 nan 8.300 nan 0.000 0.480 37 L N 2.313 123.668 121.223 0.220 0.000 2.919 37 L HA 0.201 4.232 4.340 -0.516 0.000 0.242 37 L C 0.570 177.486 176.870 0.077 0.000 1.366 37 L CA -0.045 54.845 54.840 0.084 0.000 1.212 37 L CB -0.724 41.304 42.059 -0.051 0.000 1.604 37 L HN 0.400 nan 8.230 nan 0.000 0.433 38 R N 1.465 122.030 120.500 0.109 0.000 2.457 38 R HA -0.001 4.029 4.340 -0.516 0.000 0.335 38 R C 0.125 176.461 176.300 0.060 0.000 1.003 38 R CA -0.365 55.778 56.100 0.071 0.000 1.003 38 R CB 0.210 30.556 30.300 0.076 0.000 0.950 38 R HN 0.176 nan 8.270 nan 0.000 0.428 39 I N 6.987 127.585 120.570 0.048 0.000 2.471 39 I HA -0.005 3.856 4.170 -0.516 0.000 0.294 39 I C -0.431 175.731 176.117 0.075 0.000 1.123 39 I CA -0.057 61.276 61.300 0.056 0.000 1.336 39 I CB 0.129 38.156 38.000 0.044 0.000 1.430 39 I HN 0.547 nan 8.210 nan 0.000 0.533 40 L N 10.823 132.079 121.223 0.056 0.000 2.485 40 L HA 0.146 4.176 4.340 -0.516 0.000 0.275 40 L C -0.941 175.905 176.870 -0.041 0.000 1.207 40 L CA -0.930 53.917 54.840 0.012 0.000 0.855 40 L CB 0.045 42.097 42.059 -0.010 0.000 1.114 40 L HN 0.463 nan 8.230 nan 0.000 0.485 41 P HA -0.147 nan 4.420 nan 0.000 0.221 41 P C 0.350 177.600 177.300 -0.083 0.000 1.145 41 P CA 1.064 64.078 63.100 -0.144 0.000 0.795 41 P CB 0.297 31.820 31.700 -0.295 0.000 0.775 42 D N 0.252 120.603 120.400 -0.082 0.000 2.504 42 D HA 0.133 4.464 4.640 -0.516 0.000 0.243 42 D C 1.073 177.366 176.300 -0.013 0.000 1.203 42 D CA 0.287 54.261 54.000 -0.044 0.000 0.847 42 D CB -0.777 39.993 40.800 -0.050 0.000 0.973 42 D HN 0.153 nan 8.370 nan 0.000 0.490 43 G N 1.777 110.579 108.800 0.002 0.000 2.305 43 G HA2 -0.266 3.385 3.960 -0.516 0.000 0.287 43 G HA3 -0.266 3.385 3.960 -0.516 0.000 0.287 43 G C 0.369 175.297 174.900 0.047 0.000 1.036 43 G CA 0.881 46.001 45.100 0.032 0.000 0.887 43 G HN 0.421 nan 8.290 nan 0.000 0.505 44 T N -1.336 113.243 114.554 0.042 0.000 2.916 44 T HA 0.493 4.534 4.350 -0.516 0.000 0.298 44 T C -0.129 174.607 174.700 0.060 0.000 1.031 44 T CA -0.277 61.854 62.100 0.052 0.000 0.993 44 T CB 1.794 70.680 68.868 0.031 0.000 1.045 44 T HN 0.582 nan 8.240 nan 0.000 0.454 45 V N 6.175 126.136 119.914 0.078 0.000 2.322 45 V HA 0.400 4.210 4.120 -0.516 0.000 0.258 45 V C -0.254 175.871 176.094 0.051 0.000 1.074 45 V CA -0.228 62.115 62.300 0.072 0.000 0.909 45 V CB 0.363 32.243 31.823 0.094 0.000 1.090 45 V HN 0.793 nan 8.190 nan 0.000 0.486 46 D N 2.899 123.322 120.400 0.039 0.000 2.527 46 D HA 0.568 4.899 4.640 -0.516 0.000 0.233 46 D C 0.365 176.673 176.300 0.015 0.000 1.063 46 D CA -0.094 53.913 54.000 0.011 0.000 0.880 46 D CB 2.624 43.425 40.800 0.001 0.000 1.457 46 D HN 0.506 nan 8.370 nan 0.000 0.475 47 G N -0.862 107.903 108.800 -0.059 0.000 2.543 47 G HA2 0.449 4.100 3.960 -0.516 0.000 0.290 47 G HA3 0.449 4.100 3.960 -0.516 0.000 0.290 47 G C -0.603 174.279 174.900 -0.030 0.000 1.310 47 G CA -0.136 44.915 45.100 -0.082 0.000 1.025 47 G HN 0.294 nan 8.290 nan 0.000 0.502 48 T N -0.820 113.828 114.554 0.157 0.000 3.135 48 T HA 0.249 4.289 4.350 -0.516 0.000 0.357 48 T C 1.153 176.037 174.700 0.307 0.000 1.112 48 T CA -0.509 61.730 62.100 0.232 0.000 1.290 48 T CB 0.357 69.356 68.868 0.217 0.000 1.018 48 T HN 0.550 nan 8.240 nan 0.000 0.527 49 R N 2.275 122.924 120.500 0.248 0.000 2.096 49 R HA -0.021 4.009 4.340 -0.516 0.000 0.235 49 R C 0.175 176.528 176.300 0.089 0.000 1.127 49 R CA 1.613 57.805 56.100 0.153 0.000 0.968 49 R CB 0.205 30.578 30.300 0.121 0.000 0.861 49 R HN 0.616 nan 8.270 nan 0.000 0.440 50 D N 0.189 120.639 120.400 0.084 0.000 2.434 50 D HA 0.019 4.350 4.640 -0.516 0.000 0.275 50 D C -0.888 175.448 176.300 0.060 0.000 1.172 50 D CA -0.481 53.554 54.000 0.058 0.000 0.916 50 D CB 0.285 41.111 40.800 0.043 0.000 1.041 50 D HN -0.015 nan 8.370 nan 0.000 0.501 51 R N 1.243 121.782 120.500 0.065 0.000 2.633 51 R HA -0.004 4.026 4.340 -0.516 0.000 0.357 51 R C 0.333 176.629 176.300 -0.006 0.000 0.923 51 R CA 0.079 56.203 56.100 0.041 0.000 1.046 51 R CB 0.066 30.401 30.300 0.058 0.000 0.924 51 R HN 0.240 nan 8.270 nan 0.000 0.413 52 S N 3.611 119.311 115.700 0.000 0.000 2.571 52 S HA -0.108 4.052 4.470 -0.516 0.000 0.245 52 S C 0.506 175.043 174.600 -0.104 0.000 0.976 52 S CA 0.838 59.042 58.200 0.006 0.000 0.954 52 S CB -0.132 63.148 63.200 0.132 0.000 0.756 52 S HN 0.751 nan 8.310 nan 0.000 0.535 53 D N -0.513 119.789 120.400 -0.165 0.000 2.382 53 D HA -0.233 4.097 4.640 -0.516 0.000 0.163 53 D C 1.107 177.222 176.300 -0.309 0.000 1.469 53 D CA 2.015 55.886 54.000 -0.214 0.000 1.338 53 D CB -0.723 39.997 40.800 -0.134 0.000 1.241 53 D HN 0.538 nan 8.370 nan 0.000 0.441 54 Q N -0.601 118.928 119.800 -0.451 0.000 2.606 54 Q HA -0.004 4.026 4.340 -0.516 0.000 0.215 54 Q C 1.469 177.104 176.000 -0.609 0.000 0.908 54 Q CA 0.336 55.805 55.803 -0.557 0.000 0.908 54 Q CB 0.206 28.560 28.738 -0.640 0.000 1.120 54 Q HN 0.526 nan 8.270 nan 0.000 0.628 55 H N 1.216 120.223 119.070 -0.106 0.000 2.567 55 H HA 0.009 4.253 4.556 -0.520 0.000 0.276 55 H C 0.544 175.807 175.328 -0.107 0.000 1.016 55 H CA 0.416 56.410 56.048 -0.089 0.000 1.186 55 H CB -0.711 29.018 29.762 -0.055 0.000 1.351 55 H HN 0.242 nan 8.280 nan 0.000 0.605 56 I N 0.311 120.747 120.570 -0.224 0.000 2.906 56 I HA -0.077 3.783 4.170 -0.516 0.000 0.312 56 I C 0.469 176.476 176.117 -0.183 0.000 1.169 56 I CA 0.228 61.362 61.300 -0.275 0.000 2.267 56 I CB -0.640 36.948 38.000 -0.687 0.000 1.624 56 I HN 0.162 nan 8.210 nan 0.000 1.067 57 Q N 5.082 124.842 119.800 -0.067 0.000 2.283 57 Q HA 0.274 4.304 4.340 -0.516 0.000 0.269 57 Q C -1.006 175.003 176.000 0.016 0.000 1.187 57 Q CA -0.029 55.746 55.803 -0.047 0.000 0.922 57 Q CB 0.327 29.042 28.738 -0.039 0.000 1.323 57 Q HN 0.715 nan 8.270 nan 0.000 0.432 58 L N 4.393 125.628 121.223 0.021 0.000 3.535 58 L HA 0.261 4.291 4.340 -0.516 0.000 0.231 58 L C -2.077 174.826 176.870 0.054 0.000 0.986 58 L CA 0.414 55.289 54.840 0.059 0.000 1.318 58 L CB 1.253 43.437 42.059 0.208 0.000 1.793 58 L HN 0.750 nan 8.230 nan 0.000 0.685 59 Q N 4.101 123.892 119.800 -0.014 0.000 2.418 59 Q HA 0.609 4.639 4.340 -0.516 0.000 0.240 59 Q C -1.545 174.445 176.000 -0.018 0.000 0.859 59 Q CA -0.555 55.245 55.803 -0.005 0.000 0.916 59 Q CB 1.789 30.517 28.738 -0.016 0.000 1.448 59 Q HN 0.577 nan 8.270 nan 0.000 0.439 60 L N 0.858 122.077 121.223 -0.005 0.000 2.275 60 L HA 0.706 4.736 4.340 -0.516 0.000 0.288 60 L C -0.272 176.622 176.870 0.040 0.000 1.046 60 L CA -0.502 54.335 54.840 -0.005 0.000 0.805 60 L CB 0.966 42.970 42.059 -0.092 0.000 1.193 60 L HN 0.632 nan 8.230 nan 0.000 0.426 61 S N 1.363 117.122 115.700 0.099 0.000 2.488 61 S HA 0.639 4.799 4.470 -0.516 0.000 0.310 61 S C 0.442 175.131 174.600 0.147 0.000 1.093 61 S CA -0.584 57.697 58.200 0.136 0.000 1.129 61 S CB 0.960 64.270 63.200 0.182 0.000 0.989 61 S HN 0.955 nan 8.310 nan 0.000 0.479 62 A N 2.415 125.271 122.820 0.060 0.000 2.537 62 A HA 0.121 4.131 4.320 -0.516 0.000 0.260 62 A C 1.240 178.843 177.584 0.033 0.000 1.082 62 A CA -0.095 51.949 52.037 0.012 0.000 0.765 62 A CB -0.201 18.804 19.000 0.007 0.000 1.019 62 A HN 0.966 nan 8.150 nan 0.000 0.507 63 E N 2.125 122.310 120.200 -0.025 0.000 2.072 63 E HA 0.011 4.052 4.350 -0.516 0.000 0.190 63 E C 0.733 177.325 176.600 -0.013 0.000 0.982 63 E CA 1.207 57.608 56.400 0.002 0.000 0.803 63 E CB 0.124 29.764 29.700 -0.099 0.000 0.755 63 E HN 0.691 nan 8.360 nan 0.000 0.453 64 S N -2.345 113.329 115.700 -0.043 0.000 2.661 64 S HA 0.131 4.291 4.470 -0.516 0.000 0.268 64 S C 0.505 175.091 174.600 -0.024 0.000 1.162 64 S CA -0.202 57.982 58.200 -0.026 0.000 0.817 64 S CB 0.804 63.984 63.200 -0.032 0.000 1.141 64 S HN 0.104 nan 8.310 nan 0.000 0.477 65 V N 1.666 121.575 119.914 -0.009 0.000 2.408 65 V HA -0.256 3.554 4.120 -0.516 0.000 0.229 65 V C 1.247 177.351 176.094 0.017 0.000 1.002 65 V CA 3.105 65.409 62.300 0.006 0.000 1.104 65 V CB -0.926 30.900 31.823 0.005 0.000 0.895 65 V HN 1.444 nan 8.190 nan 0.000 0.495 66 G N 0.250 109.060 108.800 0.017 0.000 4.959 66 G HA2 0.575 4.225 3.960 -0.516 0.000 0.297 66 G HA3 0.575 4.225 3.960 -0.516 0.000 0.297 66 G C -0.469 174.442 174.900 0.018 0.000 1.351 66 G CA -0.076 45.052 45.100 0.046 0.000 1.016 66 G HN 0.672 nan 8.290 nan 0.000 0.592 67 E N 0.359 120.535 120.200 -0.040 0.000 2.255 67 E HA 0.416 4.456 4.350 -0.516 0.000 0.256 67 E C -1.321 175.165 176.600 -0.189 0.000 0.887 67 E CA -0.575 55.750 56.400 -0.124 0.000 0.782 67 E CB 3.017 32.615 29.700 -0.170 0.000 1.214 67 E HN 0.013 nan 8.360 nan 0.000 0.417 68 V N 3.951 123.740 119.914 -0.208 0.000 2.376 68 V HA 0.220 4.030 4.120 -0.516 0.000 0.287 68 V C -1.150 174.873 176.094 -0.119 0.000 1.015 68 V CA -0.792 61.381 62.300 -0.211 0.000 0.834 68 V CB 0.592 32.219 31.823 -0.326 0.000 1.001 68 V HN 0.606 nan 8.190 nan 0.000 0.428 69 Y N 5.306 125.618 120.300 0.020 0.000 2.486 69 Y HA 0.389 4.621 4.550 -0.530 0.000 0.348 69 Y C 0.696 176.645 175.900 0.082 0.000 1.000 69 Y CA -0.744 57.424 58.100 0.113 0.000 1.253 69 Y CB 0.596 39.147 38.460 0.153 0.000 1.140 69 Y HN 0.474 nan 8.280 nan 0.000 0.526 70 I N 4.960 125.674 120.570 0.240 0.000 2.241 70 I HA 0.140 4.001 4.170 -0.516 0.000 0.294 70 I C 0.356 176.452 176.117 -0.035 0.000 1.145 70 I CA -0.387 60.921 61.300 0.014 0.000 1.261 70 I CB -0.022 37.873 38.000 -0.175 0.000 1.475 70 I HN 0.434 nan 8.210 nan 0.000 0.533 71 K N 3.711 124.047 120.400 -0.107 0.000 2.202 71 K HA 0.291 4.302 4.320 -0.516 0.000 0.264 71 K C 0.009 176.447 176.600 -0.270 0.000 1.010 71 K CA -0.243 55.804 56.287 -0.400 0.000 0.940 71 K CB 1.087 33.402 32.500 -0.308 0.000 0.983 71 K HN 0.448 nan 8.250 nan 0.000 0.475 72 S N 1.325 116.818 115.700 -0.345 0.000 2.437 72 S HA 0.145 4.306 4.470 -0.516 0.000 0.305 72 S C 0.645 175.125 174.600 -0.200 0.000 1.109 72 S CA -0.669 57.403 58.200 -0.213 0.000 1.099 72 S CB 1.112 64.203 63.200 -0.182 0.000 1.004 72 S HN 0.723 nan 8.310 nan 0.000 0.475 73 T N 1.842 116.312 114.554 -0.140 0.000 3.100 73 T HA 0.256 4.296 4.350 -0.516 0.000 0.253 73 T C 0.954 175.596 174.700 -0.097 0.000 1.118 73 T CA 0.311 62.347 62.100 -0.106 0.000 1.058 73 T CB -0.071 68.751 68.868 -0.077 0.000 0.953 73 T HN 0.699 nan 8.240 nan 0.000 0.515 74 E N 0.968 121.099 120.200 -0.114 0.000 2.332 74 E HA 0.045 4.085 4.350 -0.516 0.000 0.202 74 E C 1.798 178.352 176.600 -0.077 0.000 0.877 74 E CA 0.825 57.160 56.400 -0.108 0.000 0.979 74 E CB 0.487 30.092 29.700 -0.157 0.000 0.969 74 E HN 0.572 nan 8.360 nan 0.000 0.495 75 T N -1.747 112.764 114.554 -0.071 0.000 3.065 75 T HA 0.257 4.297 4.350 -0.516 0.000 0.252 75 T C 1.619 176.289 174.700 -0.050 0.000 1.099 75 T CA 0.479 62.569 62.100 -0.017 0.000 1.063 75 T CB 0.700 69.583 68.868 0.026 0.000 0.948 75 T HN 0.320 nan 8.240 nan 0.000 0.506 76 G N 1.572 110.306 108.800 -0.110 0.000 2.708 76 G HA2 -0.338 3.313 3.960 -0.516 0.000 0.229 76 G HA3 -0.338 3.313 3.960 -0.516 0.000 0.229 76 G C 0.170 174.870 174.900 -0.334 0.000 1.236 76 G CA 0.080 45.080 45.100 -0.166 0.000 0.749 76 G HN 0.609 nan 8.290 nan 0.000 0.515 77 Q N 0.121 119.813 119.800 -0.179 0.000 2.352 77 Q HA 0.257 4.287 4.340 -0.516 0.000 0.326 77 Q C -0.688 175.131 176.000 -0.303 0.000 1.135 77 Q CA 0.697 56.426 55.803 -0.123 0.000 1.000 77 Q CB 0.200 28.933 28.738 -0.008 0.000 1.237 77 Q HN 0.548 nan 8.270 nan 0.000 0.409 78 Y N 1.219 121.495 120.300 -0.040 0.000 2.335 78 Y HA 0.234 4.469 4.550 -0.524 0.000 0.339 78 Y C -0.106 175.768 175.900 -0.044 0.000 0.987 78 Y CA -0.922 57.154 58.100 -0.041 0.000 1.140 78 Y CB 0.799 39.215 38.460 -0.073 0.000 1.173 78 Y HN 0.503 nan 8.280 nan 0.000 0.486 79 L N 4.342 125.611 121.223 0.076 0.000 2.638 79 L HA 0.355 4.385 4.340 -0.516 0.000 0.273 79 L C 0.049 177.062 176.870 0.237 0.000 1.147 79 L CA 0.468 55.354 54.840 0.077 0.000 0.941 79 L CB -0.924 41.118 42.059 -0.029 0.000 1.251 79 L HN 0.716 nan 8.230 nan 0.000 0.479 80 A N 6.265 129.096 122.820 0.019 0.000 2.387 80 A HA 0.858 4.868 4.320 -0.516 0.000 0.303 80 A C -0.780 176.775 177.584 -0.047 0.000 1.145 80 A CA -0.764 51.163 52.037 -0.183 0.000 0.801 80 A CB 1.429 19.887 19.000 -0.903 0.000 1.342 80 A HN 0.709 nan 8.150 nan 0.000 0.440 81 M N 0.925 120.591 119.600 0.109 0.000 2.386 81 M HA 0.373 4.544 4.480 -0.516 0.000 0.293 81 M C -1.969 174.807 176.300 0.794 0.000 1.120 81 M CA -0.516 55.065 55.300 0.469 0.000 0.909 81 M CB 1.974 34.838 32.600 0.440 0.000 1.661 81 M HN 0.802 nan 8.290 nan 0.000 0.452 82 D N 1.094 121.932 120.400 0.730 0.000 2.340 82 D HA 0.338 4.668 4.640 -0.516 0.000 0.243 82 D C 0.770 177.395 176.300 0.541 0.000 0.988 82 D CA 0.117 54.448 54.000 0.551 0.000 0.959 82 D CB 2.347 43.232 40.800 0.142 0.000 1.226 82 D HN 0.802 nan 8.370 nan 0.000 0.509 83 T N -1.763 113.123 114.554 0.552 0.000 2.849 83 T HA -0.150 3.890 4.350 -0.516 0.000 0.270 83 T C 0.978 175.938 174.700 0.433 0.000 1.066 83 T CA 0.953 63.376 62.100 0.539 0.000 1.130 83 T CB 0.013 69.058 68.868 0.295 0.000 0.864 83 T HN 0.360 nan 8.240 nan 0.000 0.481 84 D N 1.976 122.526 120.400 0.250 0.000 2.309 84 D HA 0.076 4.406 4.640 -0.516 0.000 0.212 84 D C 1.332 177.662 176.300 0.049 0.000 0.968 84 D CA 1.145 55.228 54.000 0.138 0.000 0.882 84 D CB -0.400 40.435 40.800 0.059 0.000 0.918 84 D HN 0.703 nan 8.370 nan 0.000 0.503 85 G N 1.013 109.768 108.800 -0.076 0.000 2.638 85 G HA2 -0.038 3.613 3.960 -0.516 0.000 0.269 85 G HA3 -0.038 3.613 3.960 -0.516 0.000 0.269 85 G C -0.381 174.328 174.900 -0.318 0.000 1.141 85 G CA 0.151 44.894 45.100 -0.596 0.000 1.081 85 G HN 0.367 nan 8.290 nan 0.000 0.527 86 L N -2.550 118.583 121.223 -0.150 0.000 2.700 86 L HA 0.813 4.844 4.340 -0.516 0.000 0.255 86 L C -0.495 176.473 176.870 0.164 0.000 0.933 86 L CA -1.436 53.402 54.840 -0.002 0.000 0.920 86 L CB 0.874 42.938 42.059 0.009 0.000 1.472 86 L HN 0.074 nan 8.230 nan 0.000 0.426 87 L N 2.923 124.255 121.223 0.182 0.000 2.350 87 L HA 0.660 4.691 4.340 -0.516 0.000 0.275 87 L C -0.639 176.432 176.870 0.334 0.000 1.099 87 L CA -0.504 54.497 54.840 0.268 0.000 0.808 87 L CB 0.830 43.000 42.059 0.185 0.000 1.149 87 L HN 0.792 nan 8.230 nan 0.000 0.442 88 Y N -0.200 120.180 120.300 0.134 0.000 2.605 88 Y HA 0.754 5.003 4.550 -0.502 0.000 0.343 88 Y C 0.161 176.135 175.900 0.123 0.000 1.036 88 Y CA -2.236 55.929 58.100 0.108 0.000 1.065 88 Y CB 1.304 39.822 38.460 0.096 0.000 1.288 88 Y HN 0.448 nan 8.280 nan 0.000 0.481 89 G N 1.200 110.094 108.800 0.157 0.000 3.444 89 G HA2 0.344 3.995 3.960 -0.516 0.000 0.315 89 G HA3 0.344 3.995 3.960 -0.516 0.000 0.315 89 G C -0.579 174.382 174.900 0.100 0.000 1.079 89 G CA -0.450 44.691 45.100 0.067 0.000 1.500 89 G HN 0.745 nan 8.290 nan 0.000 0.518 90 S N 1.395 117.087 115.700 -0.014 0.000 2.510 90 S HA 0.068 4.228 4.470 -0.516 0.000 0.279 90 S C 1.626 176.319 174.600 0.156 0.000 1.284 90 S CA -0.294 57.949 58.200 0.071 0.000 1.059 90 S CB 1.004 64.138 63.200 -0.110 0.000 0.901 90 S HN 0.537 nan 8.310 nan 0.000 0.491 91 Q N 2.725 122.615 119.800 0.149 0.000 2.181 91 Q HA 0.021 4.051 4.340 -0.516 0.000 0.205 91 Q C 1.031 177.084 176.000 0.087 0.000 0.980 91 Q CA 1.340 57.237 55.803 0.157 0.000 0.862 91 Q CB -0.164 28.630 28.738 0.093 0.000 0.905 91 Q HN 0.685 nan 8.270 nan 0.000 0.429 92 T N 1.036 115.566 114.554 -0.041 0.000 2.895 92 T HA 0.425 4.466 4.350 -0.516 0.000 0.283 92 T C -2.736 171.718 174.700 -0.410 0.000 1.014 92 T CA -2.667 59.291 62.100 -0.237 0.000 1.037 92 T CB 1.063 69.852 68.868 -0.132 0.000 1.006 92 T HN -0.122 nan 8.240 nan 0.000 0.468 93 P HA 0.351 nan 4.420 nan 0.000 0.297 93 P C -0.853 176.270 177.300 -0.295 0.000 1.331 93 P CA -0.541 62.127 63.100 -0.719 0.000 0.803 93 P CB 0.839 31.602 31.700 -1.562 0.000 0.929 94 N N 1.974 120.642 118.700 -0.053 0.000 2.966 94 N HA 0.121 4.552 4.740 -0.516 0.000 0.314 94 N C 0.979 176.555 175.510 0.111 0.000 1.397 94 N CA -0.471 52.598 53.050 0.033 0.000 0.776 94 N CB 1.442 39.925 38.487 -0.007 0.000 1.576 94 N HN 0.137 nan 8.380 nan 0.000 0.592 95 E N 0.830 121.034 120.200 0.007 0.000 2.118 95 E HA -0.193 3.847 4.350 -0.516 0.000 0.195 95 E C 1.196 177.703 176.600 -0.156 0.000 0.992 95 E CA 1.374 57.724 56.400 -0.083 0.000 0.804 95 E CB -0.128 29.504 29.700 -0.114 0.000 0.741 95 E HN 0.601 nan 8.360 nan 0.000 0.458 96 E N -0.194 119.934 120.200 -0.120 0.000 2.147 96 E HA -0.213 3.827 4.350 -0.516 0.000 0.199 96 E C 1.962 178.459 176.600 -0.171 0.000 1.005 96 E CA 1.270 57.599 56.400 -0.118 0.000 0.810 96 E CB -0.193 29.513 29.700 0.010 0.000 0.736 96 E HN 0.224 nan 8.360 nan 0.000 0.460 97 C N 0.400 119.674 119.300 -0.044 0.000 2.799 97 C HA 0.243 4.394 4.460 -0.516 0.000 0.267 97 C C 0.416 175.553 174.990 0.245 0.000 1.257 97 C CA -0.671 58.446 59.018 0.165 0.000 1.702 97 C CB -0.605 27.278 27.740 0.238 0.000 1.934 97 C HN 0.112 nan 8.230 nan 0.000 0.594 98 L N 1.901 123.073 121.223 -0.086 0.000 2.257 98 L HA 0.536 4.567 4.340 -0.516 0.000 0.290 98 L C -1.057 175.661 176.870 -0.253 0.000 1.044 98 L CA -0.001 54.690 54.840 -0.248 0.000 0.810 98 L CB 0.372 42.147 42.059 -0.474 0.000 1.193 98 L HN 0.137 nan 8.230 nan 0.000 0.425 99 F N 5.295 125.113 119.950 -0.219 0.000 2.402 99 F HA 0.370 4.798 4.527 -0.165 0.000 0.355 99 F C -0.066 175.648 175.800 -0.143 0.000 1.123 99 F CA -0.764 57.138 58.000 -0.164 0.000 1.021 99 F CB 1.423 40.279 39.000 -0.239 0.000 1.160 99 F HN 0.223 nan 8.300 nan 0.000 0.451 100 L N 4.178 125.511 121.223 0.182 0.000 2.477 100 L HA 0.069 4.099 4.340 -0.516 0.000 0.272 100 L C 0.391 177.474 176.870 0.356 0.000 1.157 100 L CA 0.412 55.351 54.840 0.164 0.000 0.889 100 L CB 0.167 42.272 42.059 0.075 0.000 1.158 100 L HN 0.513 nan 8.230 nan 0.000 0.473 101 E N 5.309 125.693 120.200 0.305 0.000 1.858 101 E HA 0.019 4.059 4.350 -0.516 0.000 0.267 101 E C 0.478 177.250 176.600 0.286 0.000 1.215 101 E CA -0.265 56.375 56.400 0.399 0.000 0.952 101 E CB 0.379 30.256 29.700 0.294 0.000 1.058 101 E HN 0.416 nan 8.360 nan 0.000 0.407 102 R N 1.671 122.362 120.500 0.319 0.000 2.100 102 R HA -0.030 4.000 4.340 -0.516 0.000 0.220 102 R C 1.539 178.027 176.300 0.314 0.000 1.091 102 R CA 0.214 56.514 56.100 0.334 0.000 0.986 102 R CB -0.641 29.903 30.300 0.408 0.000 0.888 102 R HN 0.567 nan 8.270 nan 0.000 0.444 103 L N 0.467 121.820 121.223 0.217 0.000 4.596 103 L HA -0.372 3.658 4.340 -0.516 0.000 0.380 103 L C 0.009 176.991 176.870 0.186 0.000 0.745 103 L CA 2.685 57.615 54.840 0.150 0.000 2.543 103 L CB -0.772 41.363 42.059 0.127 0.000 0.940 103 L HN 0.461 nan 8.230 nan 0.000 0.663 104 E N -1.031 119.311 120.200 0.236 0.000 3.799 104 E HA -0.390 3.650 4.350 -0.516 0.000 0.320 104 E C 0.967 177.632 176.600 0.107 0.000 0.760 104 E CA 1.573 58.069 56.400 0.161 0.000 1.153 104 E CB -1.499 28.310 29.700 0.182 0.000 1.589 104 E HN 0.894 nan 8.360 nan 0.000 0.448 105 E N -0.615 119.637 120.200 0.087 0.000 4.908 105 E HA -0.334 3.707 4.350 -0.516 0.000 0.164 105 E C 0.181 176.773 176.600 -0.013 0.000 1.196 105 E CA 1.900 58.317 56.400 0.029 0.000 2.347 105 E CB -1.410 28.305 29.700 0.024 0.000 1.786 105 E HN 0.318 nan 8.360 nan 0.000 0.456 106 N N 0.287 119.050 118.700 0.106 0.000 2.509 106 N HA 0.114 4.544 4.740 -0.516 0.000 0.239 106 N C -0.673 175.030 175.510 0.321 0.000 1.215 106 N CA 0.989 54.172 53.050 0.221 0.000 0.882 106 N CB -0.137 38.531 38.487 0.301 0.000 1.189 106 N HN 0.382 nan 8.380 nan 0.000 0.490 107 H N -3.558 115.510 119.070 -0.003 0.000 3.237 107 H HA -0.231 4.013 4.556 -0.520 0.000 0.231 107 H C -0.891 174.276 175.328 -0.269 0.000 1.148 107 H CA 0.713 56.670 56.048 -0.152 0.000 1.155 107 H CB -2.469 27.147 29.762 -0.244 0.000 1.210 107 H HN 0.403 nan 8.280 nan 0.000 0.317 108 Y N 0.918 121.263 120.300 0.075 0.000 2.849 108 Y HA 0.243 4.478 4.550 -0.524 0.000 0.356 108 Y C 0.681 176.564 175.900 -0.028 0.000 1.236 108 Y CA -0.871 57.239 58.100 0.016 0.000 1.508 108 Y CB 0.153 38.613 38.460 -0.000 0.000 1.619 108 Y HN 0.162 nan 8.280 nan 0.000 0.513 109 N N 2.490 121.193 118.700 0.005 0.000 2.399 109 N HA -0.032 4.398 4.740 -0.516 0.000 0.284 109 N C -0.079 175.140 175.510 -0.485 0.000 1.283 109 N CA 0.235 53.141 53.050 -0.241 0.000 0.972 109 N CB 0.364 38.701 38.487 -0.249 0.000 1.328 109 N HN 0.437 nan 8.380 nan 0.000 0.486 110 T N 0.526 114.901 114.554 -0.298 0.000 2.882 110 T HA 0.523 4.563 4.350 -0.516 0.000 0.287 110 T C -0.537 174.177 174.700 0.024 0.000 0.992 110 T CA -0.495 61.506 62.100 -0.164 0.000 1.076 110 T CB 0.880 69.586 68.868 -0.269 0.000 0.961 110 T HN 0.204 nan 8.240 nan 0.000 0.490 111 Y N 1.484 122.114 120.300 0.551 0.000 2.330 111 Y HA 0.392 4.574 4.550 -0.613 0.000 0.324 111 Y C -0.161 176.013 175.900 0.456 0.000 1.093 111 Y CA -1.891 56.474 58.100 0.441 0.000 1.103 111 Y CB 0.963 39.616 38.460 0.320 0.000 1.183 111 Y HN 0.576 nan 8.280 nan 0.000 0.433 112 I N 2.764 123.432 120.570 0.164 0.000 2.496 112 I HA 0.105 3.965 4.170 -0.516 0.000 0.285 112 I C 0.574 176.682 176.117 -0.016 0.000 1.080 112 I CA -0.278 60.927 61.300 -0.157 0.000 1.404 112 I CB 0.975 38.772 38.000 -0.338 0.000 1.403 112 I HN 0.691 nan 8.210 nan 0.000 0.539 113 S N 6.054 121.663 115.700 -0.152 0.000 2.466 113 S HA 0.110 4.270 4.470 -0.516 0.000 0.286 113 S C 1.070 175.496 174.600 -0.291 0.000 1.221 113 S CA -0.626 57.228 58.200 -0.578 0.000 1.091 113 S CB 0.664 63.621 63.200 -0.403 0.000 0.956 113 S HN 0.557 nan 8.310 nan 0.000 0.501 114 K N 3.045 123.254 120.400 -0.319 0.000 2.097 114 K HA -0.306 3.704 4.320 -0.516 0.000 0.214 114 K C 2.126 178.602 176.600 -0.207 0.000 1.052 114 K CA 2.406 58.564 56.287 -0.216 0.000 0.932 114 K CB -0.347 32.032 32.500 -0.201 0.000 0.716 114 K HN 0.900 nan 8.250 nan 0.000 0.455 115 K N 0.320 120.560 120.400 -0.266 0.000 2.097 115 K HA -0.144 3.866 4.320 -0.516 0.000 0.205 115 K C 1.001 177.382 176.600 -0.366 0.000 1.050 115 K CA 1.810 57.901 56.287 -0.327 0.000 0.938 115 K CB -0.292 31.969 32.500 -0.397 0.000 0.718 115 K HN 0.338 nan 8.250 nan 0.000 0.442 116 H N -0.204 118.764 119.070 -0.169 0.000 2.610 116 H HA 0.381 4.623 4.556 -0.523 0.000 0.302 116 H C 1.372 176.540 175.328 -0.266 0.000 1.063 116 H CA -0.025 55.867 56.048 -0.261 0.000 1.159 116 H CB 0.605 30.268 29.762 -0.164 0.000 1.427 116 H HN 0.416 nan 8.280 nan 0.000 0.553 117 A N 1.322 124.062 122.820 -0.134 0.000 1.948 117 A HA -0.267 3.743 4.320 -0.516 0.000 0.220 117 A C 2.096 179.598 177.584 -0.137 0.000 1.177 117 A CA 1.860 53.816 52.037 -0.135 0.000 0.636 117 A CB -0.276 18.653 19.000 -0.118 0.000 0.815 117 A HN 0.749 nan 8.150 nan 0.000 0.449 118 E N -0.806 119.300 120.200 -0.157 0.000 2.511 118 E HA -0.049 3.992 4.350 -0.516 0.000 0.196 118 E C 1.149 177.625 176.600 -0.206 0.000 1.066 118 E CA 1.069 57.377 56.400 -0.153 0.000 0.871 118 E CB -0.085 29.534 29.700 -0.134 0.000 0.863 118 E HN 0.581 nan 8.360 nan 0.000 0.520 119 K N 0.161 120.369 120.400 -0.320 0.000 2.440 119 K HA 0.166 4.177 4.320 -0.516 0.000 0.207 119 K C -0.149 176.319 176.600 -0.221 0.000 1.112 119 K CA -0.063 55.949 56.287 -0.458 0.000 1.036 119 K CB 0.623 32.367 32.500 -1.259 0.000 0.935 119 K HN 0.012 nan 8.250 nan 0.000 0.564 120 N N 0.738 119.358 118.700 -0.134 0.000 2.735 120 N HA -0.174 4.256 4.740 -0.516 0.000 0.248 120 N C -1.406 174.169 175.510 0.108 0.000 1.083 120 N CA 0.743 53.761 53.050 -0.054 0.000 0.703 120 N CB -0.842 37.689 38.487 0.074 0.000 1.005 120 N HN 0.222 nan 8.380 nan 0.000 0.550 121 W N 1.045 122.322 121.300 -0.038 0.000 2.485 121 W HA 0.355 4.704 4.660 -0.518 0.000 0.315 121 W C 0.623 177.208 176.519 0.111 0.000 1.304 121 W CA -0.355 57.033 57.345 0.073 0.000 1.345 121 W CB -0.826 28.631 29.460 -0.004 0.000 1.368 121 W HN -0.031 nan 8.180 nan 0.000 0.497 122 F N 1.748 121.914 119.950 0.360 0.000 2.377 122 F HA 0.326 4.523 4.527 -0.549 0.000 0.328 122 F C 0.773 176.792 175.800 0.365 0.000 1.094 122 F CA -1.134 57.073 58.000 0.344 0.000 1.093 122 F CB 0.151 39.254 39.000 0.171 0.000 1.214 122 F HN -0.062 nan 8.300 nan 0.000 0.518 123 V N 1.708 122.034 119.914 0.686 0.000 2.928 123 V HA 0.487 4.297 4.120 -0.516 0.000 0.307 123 V C 0.190 176.587 176.094 0.506 0.000 1.105 123 V CA 0.708 63.262 62.300 0.424 0.000 1.223 123 V CB 0.409 32.258 31.823 0.044 0.000 0.930 123 V HN 0.946 nan 8.190 nan 0.000 0.499 124 G N 5.103 114.176 108.800 0.456 0.000 2.733 124 G HA2 0.500 4.150 3.960 -0.516 0.000 0.297 124 G HA3 0.500 4.150 3.960 -0.516 0.000 0.297 124 G C -2.020 173.063 174.900 0.305 0.000 1.452 124 G CA -0.856 44.454 45.100 0.351 0.000 0.940 124 G HN 0.761 nan 8.290 nan 0.000 0.547 125 L N 1.935 123.272 121.223 0.189 0.000 2.262 125 L HA 0.489 4.519 4.340 -0.516 0.000 0.288 125 L C 0.333 177.229 176.870 0.044 0.000 1.035 125 L CA -0.896 54.029 54.840 0.142 0.000 0.820 125 L CB 1.397 43.546 42.059 0.149 0.000 1.204 125 L HN 0.331 nan 8.230 nan 0.000 0.424 126 K N 3.686 124.093 120.400 0.011 0.000 2.349 126 K HA 0.076 4.086 4.320 -0.516 0.000 0.289 126 K C 0.817 177.399 176.600 -0.031 0.000 1.064 126 K CA -0.177 56.097 56.287 -0.022 0.000 0.947 126 K CB 0.828 33.305 32.500 -0.038 0.000 1.007 126 K HN 0.341 nan 8.250 nan 0.000 0.478 127 K N 2.768 123.179 120.400 0.019 0.000 2.641 127 K HA -0.175 3.835 4.320 -0.516 0.000 0.195 127 K C 0.343 177.011 176.600 0.113 0.000 1.041 127 K CA 0.926 57.258 56.287 0.074 0.000 0.937 127 K CB -0.008 32.507 32.500 0.025 0.000 0.779 127 K HN 0.582 nan 8.250 nan 0.000 0.492 128 N N -2.284 116.452 118.700 0.058 0.000 3.419 128 N HA 0.071 4.502 4.740 -0.516 0.000 0.224 128 N C 0.757 176.282 175.510 0.025 0.000 1.114 128 N CA 0.349 53.434 53.050 0.059 0.000 1.144 128 N CB 0.934 39.426 38.487 0.009 0.000 1.459 128 N HN 0.072 nan 8.380 nan 0.000 0.632 129 G N 0.501 109.207 108.800 -0.156 0.000 5.482 129 G HA2 0.356 4.006 3.960 -0.516 0.000 0.208 129 G HA3 0.356 4.006 3.960 -0.516 0.000 0.208 129 G C -1.009 173.754 174.900 -0.228 0.000 0.756 129 G CA -0.061 44.893 45.100 -0.243 0.000 0.682 129 G HN 0.165 nan 8.290 nan 0.000 0.405 130 S N -1.622 113.921 115.700 -0.261 0.000 2.697 130 S HA 0.616 4.777 4.470 -0.516 0.000 0.289 130 S C 0.072 174.610 174.600 -0.103 0.000 1.149 130 S CA -0.476 57.647 58.200 -0.129 0.000 0.850 130 S CB 2.028 65.187 63.200 -0.068 0.000 1.151 130 S HN 0.175 nan 8.310 nan 0.000 0.491 131 C N 0.109 119.394 119.300 -0.025 0.000 3.484 131 C HA 0.175 4.325 4.460 -0.516 0.000 0.543 131 C C 0.038 175.054 174.990 0.044 0.000 1.395 131 C CA -0.508 58.527 59.018 0.029 0.000 2.412 131 C CB -0.512 27.262 27.740 0.057 0.000 3.532 131 C HN 0.951 nan 8.230 nan 0.000 0.584 132 K N 2.368 122.788 120.400 0.033 0.000 2.046 132 K HA 0.274 4.285 4.320 -0.516 0.000 0.248 132 K C -0.344 176.253 176.600 -0.004 0.000 1.123 132 K CA 0.951 57.261 56.287 0.037 0.000 1.145 132 K CB -0.420 32.109 32.500 0.048 0.000 1.028 132 K HN 0.386 nan 8.250 nan 0.000 0.354 133 R N 0.199 120.693 120.500 -0.009 0.000 3.076 133 R HA 0.776 4.807 4.340 -0.516 0.000 0.239 133 R C 0.649 176.823 176.300 -0.210 0.000 1.392 133 R CA -0.183 55.853 56.100 -0.107 0.000 1.044 133 R CB 1.873 32.121 30.300 -0.085 0.000 1.389 133 R HN 0.556 nan 8.270 nan 0.000 0.498 134 G N -0.703 107.801 108.800 -0.493 0.000 3.791 134 G HA2 0.038 3.688 3.960 -0.516 0.000 0.117 134 G HA3 0.038 3.688 3.960 -0.516 0.000 0.117 134 G C -1.935 172.039 174.900 -1.543 0.000 1.177 134 G CA 0.114 44.481 45.100 -1.221 0.000 1.242 134 G HN 0.508 nan 8.290 nan 0.000 0.502 135 P HA -0.023 nan 4.420 nan 0.000 0.220 135 P C 1.494 178.766 177.300 -0.046 0.000 1.152 135 P CA 0.931 63.761 63.100 -0.450 0.000 0.812 135 P CB 0.179 31.823 31.700 -0.094 0.000 0.792 136 R N 0.902 121.355 120.500 -0.079 0.000 2.092 136 R HA -0.031 4.000 4.340 -0.516 0.000 0.231 136 R C 0.388 176.772 176.300 0.141 0.000 1.119 136 R CA 1.437 57.569 56.100 0.053 0.000 0.970 136 R CB -0.676 29.614 30.300 -0.016 0.000 0.864 136 R HN 0.172 nan 8.270 nan 0.000 0.440 137 T N 1.694 116.295 114.554 0.078 0.000 3.185 137 T HA 0.129 4.170 4.350 -0.516 0.000 0.287 137 T C -0.109 174.785 174.700 0.323 0.000 1.051 137 T CA -0.686 61.482 62.100 0.114 0.000 1.051 137 T CB -0.120 68.806 68.868 0.097 0.000 1.034 137 T HN 0.345 nan 8.240 nan 0.000 0.685 138 H N 0.731 119.876 119.070 0.125 0.000 2.797 138 H HA 0.292 4.537 4.556 -0.519 0.000 0.362 138 H C -0.951 174.277 175.328 -0.166 0.000 1.183 138 H CA -1.509 54.639 56.048 0.166 0.000 1.197 138 H CB 0.480 30.425 29.762 0.305 0.000 1.835 138 H HN 0.205 nan 8.280 nan 0.000 0.567 139 Y N 1.140 121.289 120.300 -0.252 0.000 2.762 139 Y HA 0.152 4.404 4.550 -0.496 0.000 0.378 139 Y C 1.388 177.172 175.900 -0.194 0.000 1.374 139 Y CA 1.980 59.913 58.100 -0.277 0.000 1.893 139 Y CB -0.648 37.789 38.460 -0.039 0.000 1.426 139 Y HN 0.966 nan 8.280 nan 0.000 0.452 140 G N 1.648 110.357 108.800 -0.151 0.000 3.724 140 G HA2 -0.100 3.551 3.960 -0.516 0.000 0.212 140 G HA3 -0.100 3.551 3.960 -0.516 0.000 0.212 140 G C -0.278 174.473 174.900 -0.248 0.000 0.928 140 G CA -0.726 44.248 45.100 -0.211 0.000 0.879 140 G HN 0.278 nan 8.290 nan 0.000 0.424 141 Q N 2.251 121.857 119.800 -0.322 0.000 2.295 141 Q HA 0.494 4.524 4.340 -0.516 0.000 0.259 141 Q C 1.217 177.084 176.000 -0.222 0.000 0.976 141 Q CA -0.263 55.398 55.803 -0.236 0.000 0.923 141 Q CB 1.503 30.115 28.738 -0.211 0.000 1.185 141 Q HN 0.129 nan 8.270 nan 0.000 0.410 142 K N 2.014 122.302 120.400 -0.187 0.000 2.228 142 K HA -0.245 3.765 4.320 -0.516 0.000 0.205 142 K C 1.523 177.977 176.600 -0.244 0.000 1.045 142 K CA 1.277 57.449 56.287 -0.192 0.000 0.931 142 K CB -0.428 31.986 32.500 -0.144 0.000 0.727 142 K HN 0.701 nan 8.250 nan 0.000 0.458 143 A N 2.130 124.817 122.820 -0.222 0.000 1.940 143 A HA -0.207 3.803 4.320 -0.516 0.000 0.221 143 A C 2.147 179.467 177.584 -0.440 0.000 1.190 143 A CA 2.048 53.938 52.037 -0.244 0.000 0.647 143 A CB -0.782 18.146 19.000 -0.121 0.000 0.821 143 A HN 0.530 nan 8.150 nan 0.000 0.457 144 I N -3.642 116.700 120.570 -0.381 0.000 3.578 144 I HA 0.214 4.074 4.170 -0.516 0.000 0.295 144 I C 0.075 175.896 176.117 -0.494 0.000 1.280 144 I CA 0.216 61.298 61.300 -0.363 0.000 1.347 144 I CB 0.024 37.786 38.000 -0.396 0.000 1.051 144 I HN 0.018 nan 8.210 nan 0.000 0.460 145 L N 2.496 123.409 121.223 -0.516 0.000 2.536 145 L HA 0.384 4.414 4.340 -0.516 0.000 0.242 145 L C -0.559 176.189 176.870 -0.204 0.000 1.280 145 L CA -0.002 54.712 54.840 -0.209 0.000 1.221 145 L CB -0.688 41.338 42.059 -0.054 0.000 1.449 145 L HN 0.031 nan 8.230 nan 0.000 0.405 146 F N 1.072 121.001 119.950 -0.034 0.000 2.450 146 F HA 0.277 4.697 4.527 -0.179 0.000 0.339 146 F C 0.430 176.171 175.800 -0.097 0.000 1.146 146 F CA -0.364 57.599 58.000 -0.062 0.000 1.267 146 F CB 0.460 39.401 39.000 -0.099 0.000 1.178 146 F HN 0.000 nan 8.300 nan 0.000 0.585 147 L N 4.748 126.034 121.223 0.105 0.000 2.387 147 L HA 0.328 4.359 4.340 -0.516 0.000 0.259 147 L C -2.208 174.691 176.870 0.049 0.000 1.050 147 L CA -1.076 53.757 54.840 -0.011 0.000 0.922 147 L CB 0.982 42.954 42.059 -0.145 0.000 1.280 147 L HN 0.332 nan 8.230 nan 0.000 0.449 148 P HA 0.308 nan 4.420 nan 0.000 0.253 148 P C -0.511 176.841 177.300 0.085 0.000 1.863 148 P CA 0.021 63.173 63.100 0.086 0.000 1.145 148 P CB 0.531 32.302 31.700 0.119 0.000 1.666 149 L N -0.040 121.227 121.223 0.072 0.000 2.309 149 L HA 0.554 4.584 4.340 -0.516 0.000 0.261 149 L C -2.384 174.532 176.870 0.077 0.000 1.021 149 L CA -3.064 51.839 54.840 0.105 0.000 0.823 149 L CB 2.202 44.373 42.059 0.186 0.000 1.366 149 L HN -0.323 nan 8.230 nan 0.000 0.423 150 P HA 0.067 nan 4.420 nan 0.000 0.257 150 P C -1.089 176.201 177.300 -0.018 0.000 1.269 150 P CA 0.563 63.691 63.100 0.047 0.000 1.122 150 P CB 0.184 31.922 31.700 0.063 0.000 1.285 151 V N 2.380 122.222 119.914 -0.121 0.000 3.098 151 V HA 0.111 3.921 4.120 -0.516 0.000 0.294 151 V C 1.213 177.190 176.094 -0.194 0.000 1.351 151 V CA -0.243 61.898 62.300 -0.265 0.000 0.999 151 V CB 2.002 33.500 31.823 -0.542 0.000 1.104 151 V HN 0.274 nan 8.190 nan 0.000 0.438 152 S N 2.363 117.946 115.700 -0.195 0.000 2.359 152 S HA -0.115 4.045 4.470 -0.516 0.000 0.224 152 S C 1.093 175.552 174.600 -0.235 0.000 1.035 152 S CA 1.764 59.863 58.200 -0.167 0.000 1.018 152 S CB -0.290 62.818 63.200 -0.155 0.000 0.876 152 S HN 1.364 nan 8.310 nan 0.000 0.448 153 S N 1.791 117.281 115.700 -0.350 0.000 4.183 153 S HA 0.416 4.576 4.470 -0.516 0.000 0.195 153 S C -0.698 173.627 174.600 -0.458 0.000 1.421 153 S CA -0.599 57.233 58.200 -0.613 0.000 0.920 153 S CB -0.224 62.608 63.200 -0.613 0.000 1.525 153 S HN 0.276 nan 8.310 nan 0.000 0.447 154 D N 0.000 120.271 120.400 -0.215 0.000 6.856 154 D HA 0.000 4.330 4.640 -0.516 0.000 0.175 154 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 154 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683