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 1jvo_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 E N -0.094 120.072 120.200 -0.057 0.000 2.145 2 E HA 0.497 4.847 4.350 0.000 0.000 0.270 2 E C -0.650 175.870 176.600 -0.134 0.000 0.906 2 E CA 0.111 56.450 56.400 -0.101 0.000 0.761 2 E CB 0.901 30.549 29.700 -0.087 0.000 1.116 2 E HN 1.234 nan 8.360 nan 0.000 0.408 3 c N 2.914 121.354 118.600 -0.267 0.000 4.456 3 c HA -0.152 4.418 4.570 0.000 0.000 0.288 3 c C 0.099 174.184 174.090 -0.008 0.000 1.374 3 c CA 0.871 56.977 56.329 -0.371 0.000 1.956 3 c CB -3.260 39.116 42.510 -0.223 0.000 1.255 3 c HN 0.751 nan 8.230 nan 0.000 0.788 4 S N -2.153 113.668 115.700 0.202 0.000 2.552 4 S HA 0.781 5.251 4.470 0.000 0.000 0.272 4 S C -1.259 173.520 174.600 0.298 0.000 1.150 4 S CA -0.054 58.374 58.200 0.380 0.000 0.849 4 S CB 1.975 65.227 63.200 0.086 0.000 1.113 4 S HN 1.621 nan 8.310 nan 0.000 0.458 5 V N 1.017 120.975 119.914 0.074 0.000 2.971 5 V HA 0.673 4.793 4.120 0.000 0.000 0.309 5 V C -2.042 173.951 176.094 -0.168 0.000 1.130 5 V CA -0.566 61.711 62.300 -0.039 0.000 0.964 5 V CB 2.303 34.094 31.823 -0.054 0.000 1.029 5 V HN 1.068 nan 8.190 nan 0.000 0.427 6 D N 4.812 125.138 120.400 -0.122 0.000 2.303 6 D HA 0.572 5.213 4.640 0.000 0.000 0.236 6 D C -0.521 175.698 176.300 -0.135 0.000 1.068 6 D CA 0.280 54.205 54.000 -0.126 0.000 0.830 6 D CB 1.817 42.577 40.800 -0.067 0.000 1.109 6 D HN 0.639 nan 8.370 nan 0.000 0.496 7 I N 1.279 121.744 120.570 -0.176 0.000 2.646 7 I HA 0.389 4.559 4.170 0.000 0.000 0.299 7 I C -1.252 174.854 176.117 -0.018 0.000 1.036 7 I CA -0.569 60.646 61.300 -0.143 0.000 1.074 7 I CB 1.483 39.281 38.000 -0.337 0.000 1.258 7 I HN 0.188 nan 8.210 nan 0.000 0.430 8 Q N 4.059 123.905 119.800 0.077 0.000 2.394 8 Q HA 0.620 4.961 4.340 0.000 0.000 0.273 8 Q C -0.896 175.201 176.000 0.162 0.000 1.089 8 Q CA -0.976 54.890 55.803 0.104 0.000 0.812 8 Q CB 2.422 31.189 28.738 0.049 0.000 1.353 8 Q HN 0.815 nan 8.270 nan 0.000 0.438 9 G N 1.611 110.411 108.800 -0.001 0.000 2.644 9 G HA2 0.450 4.410 3.960 0.000 0.000 0.300 9 G HA3 0.450 4.410 3.960 0.000 0.000 0.300 9 G C -0.815 173.852 174.900 -0.389 0.000 1.395 9 G CA -0.487 44.411 45.100 -0.337 0.000 0.964 9 G HN 0.619 nan 8.290 nan 0.000 0.511 10 N N 0.611 119.132 118.700 -0.297 0.000 2.604 10 N HA 0.301 5.041 4.740 0.000 0.000 0.297 10 N C 0.299 175.796 175.510 -0.023 0.000 1.266 10 N CA -0.955 52.001 53.050 -0.157 0.000 0.961 10 N CB 1.057 39.503 38.487 -0.068 0.000 1.166 10 N HN 0.155 nan 8.380 nan 0.000 0.601 11 D N -1.140 119.292 120.400 0.053 0.000 2.348 11 D HA -0.075 4.565 4.640 0.000 0.000 0.216 11 D C 0.508 176.800 176.300 -0.013 0.000 0.970 11 D CA 0.932 54.973 54.000 0.068 0.000 0.889 11 D CB 0.005 40.846 40.800 0.068 0.000 0.912 11 D HN 0.495 nan 8.370 nan 0.000 0.524 12 Q N -0.190 119.582 119.800 -0.046 0.000 2.365 12 Q HA 0.186 4.526 4.340 0.000 0.000 0.203 12 Q C 0.729 176.648 176.000 -0.134 0.000 0.929 12 Q CA -0.161 55.598 55.803 -0.072 0.000 0.948 12 Q CB -0.166 28.538 28.738 -0.056 0.000 1.043 12 Q HN 0.164 nan 8.270 nan 0.000 0.505 13 M N -0.144 119.341 119.600 -0.192 0.000 2.353 13 M HA -0.315 4.165 4.480 0.000 0.000 0.202 13 M C -1.597 174.481 176.300 -0.371 0.000 0.434 13 M CA 0.643 55.731 55.300 -0.354 0.000 0.477 13 M CB -0.827 31.545 32.600 -0.380 0.000 1.592 13 M HN 0.190 nan 8.290 nan 0.000 0.895 14 Q N 0.085 119.665 119.800 -0.367 0.000 2.416 14 Q HA 0.636 4.977 4.340 0.000 0.000 0.281 14 Q C -1.181 174.666 176.000 -0.256 0.000 1.067 14 Q CA -0.870 54.771 55.803 -0.271 0.000 0.809 14 Q CB 1.697 30.370 28.738 -0.108 0.000 1.418 14 Q HN 0.296 nan 8.270 nan 0.000 0.411 15 F N 1.842 121.756 119.950 -0.061 0.000 2.377 15 F HA 0.184 4.711 4.527 0.001 0.000 0.328 15 F C 1.287 177.100 175.800 0.021 0.000 1.094 15 F CA -0.941 57.062 58.000 0.005 0.000 1.093 15 F CB 0.754 39.856 39.000 0.170 0.000 1.214 15 F HN 0.543 nan 8.300 nan 0.000 0.518 16 N N 0.476 119.327 118.700 0.253 0.000 2.389 16 N HA 0.069 4.809 4.740 0.000 0.000 0.237 16 N C -0.478 175.109 175.510 0.128 0.000 1.148 16 N CA 0.213 53.343 53.050 0.134 0.000 0.854 16 N CB 0.438 38.973 38.487 0.079 0.000 1.115 16 N HN 0.582 nan 8.380 nan 0.000 0.492 17 T N -0.047 114.622 114.554 0.191 0.000 3.253 17 T HA 0.112 4.463 4.350 0.000 0.000 0.398 17 T C -1.557 173.331 174.700 0.313 0.000 1.770 17 T CA -0.660 61.549 62.100 0.182 0.000 1.100 17 T CB -0.310 68.628 68.868 0.116 0.000 1.663 17 T HN 0.357 nan 8.240 nan 0.000 0.482 18 N N 1.991 120.858 118.700 0.278 0.000 2.235 18 N HA 0.600 5.341 4.740 0.000 0.000 0.231 18 N C -0.338 175.336 175.510 0.272 0.000 1.177 18 N CA -0.062 53.158 53.050 0.285 0.000 0.874 18 N CB 1.463 40.027 38.487 0.129 0.000 1.097 18 N HN 0.807 nan 8.380 nan 0.000 0.518 19 A N 0.438 123.476 122.820 0.363 0.000 2.488 19 A HA 0.694 5.015 4.320 0.000 0.000 0.295 19 A C -1.488 176.284 177.584 0.313 0.000 1.045 19 A CA -0.633 51.596 52.037 0.321 0.000 0.703 19 A CB 1.056 20.164 19.000 0.181 0.000 1.271 19 A HN 0.194 nan 8.150 nan 0.000 0.400 20 I N 1.538 122.324 120.570 0.360 0.000 2.498 20 I HA 0.452 4.622 4.170 0.000 0.000 0.290 20 I C -0.397 175.888 176.117 0.280 0.000 1.032 20 I CA -0.457 61.006 61.300 0.272 0.000 1.073 20 I CB 2.711 40.851 38.000 0.234 0.000 1.251 20 I HN 0.557 nan 8.210 nan 0.000 0.426 21 T N 5.306 119.992 114.554 0.219 0.000 2.770 21 T HA 0.413 4.764 4.350 0.000 0.000 0.283 21 T C -0.281 174.474 174.700 0.092 0.000 0.988 21 T CA -0.416 61.778 62.100 0.156 0.000 0.957 21 T CB 1.483 70.404 68.868 0.088 0.000 0.930 21 T HN 0.170 nan 8.240 nan 0.000 0.443 22 V N 4.016 123.979 119.914 0.082 0.000 2.350 22 V HA 0.249 4.369 4.120 0.000 0.000 0.276 22 V C 0.402 176.404 176.094 -0.154 0.000 1.028 22 V CA -0.967 61.243 62.300 -0.150 0.000 0.860 22 V CB 1.334 33.176 31.823 0.031 0.000 0.990 22 V HN 0.795 nan 8.190 nan 0.000 0.453 23 D N 4.465 124.712 120.400 -0.255 0.000 2.417 23 D HA 0.079 4.719 4.640 0.000 0.000 0.250 23 D C 1.211 177.427 176.300 -0.140 0.000 1.166 23 D CA -0.029 53.873 54.000 -0.163 0.000 0.881 23 D CB 1.178 41.870 40.800 -0.180 0.000 1.164 23 D HN 0.529 nan 8.370 nan 0.000 0.467 24 K N 1.596 121.952 120.400 -0.074 0.000 2.280 24 K HA -0.126 4.194 4.320 0.000 0.000 0.202 24 K C 1.811 178.371 176.600 -0.066 0.000 1.047 24 K CA 1.029 57.284 56.287 -0.052 0.000 0.942 24 K CB -0.129 32.360 32.500 -0.019 0.000 0.739 24 K HN 0.427 nan 8.250 nan 0.000 0.457 25 S N 0.628 116.281 115.700 -0.077 0.000 2.474 25 S HA -0.076 4.394 4.470 0.000 0.000 0.235 25 S C 1.130 175.674 174.600 -0.094 0.000 0.997 25 S CA 0.123 58.279 58.200 -0.074 0.000 0.949 25 S CB -0.620 62.538 63.200 -0.070 0.000 0.766 25 S HN 0.208 nan 8.310 nan 0.000 0.517 26 c N 2.566 121.084 118.600 -0.136 0.000 2.593 26 c HA 0.436 5.007 4.570 0.000 0.000 0.409 26 c C 1.685 175.697 174.090 -0.130 0.000 1.304 26 c CA -0.596 55.636 56.329 -0.162 0.000 2.007 26 c CB 0.701 43.049 42.510 -0.270 0.000 2.614 26 c HN 0.456 nan 8.230 nan 0.000 0.585 27 K N 0.770 121.104 120.400 -0.110 0.000 2.076 27 K HA -0.017 4.303 4.320 0.000 0.000 0.204 27 K C 0.867 177.401 176.600 -0.109 0.000 1.051 27 K CA 1.274 57.510 56.287 -0.085 0.000 0.949 27 K CB 0.019 32.481 32.500 -0.064 0.000 0.726 27 K HN 0.904 nan 8.250 nan 0.000 0.443 28 Q N -1.495 118.219 119.800 -0.143 0.000 2.456 28 Q HA 0.365 4.705 4.340 0.000 0.000 0.284 28 Q C -1.167 174.693 176.000 -0.233 0.000 1.061 28 Q CA -0.820 54.861 55.803 -0.205 0.000 0.799 28 Q CB 1.658 30.312 28.738 -0.140 0.000 1.445 28 Q HN 0.037 nan 8.270 nan 0.000 0.411 29 F N 0.615 120.159 119.950 -0.676 0.000 2.538 29 F HA 0.632 5.159 4.527 0.001 0.000 0.325 29 F C -0.996 174.506 175.800 -0.497 0.000 1.066 29 F CA -0.881 56.736 58.000 -0.638 0.000 0.946 29 F CB 2.577 41.069 39.000 -0.848 0.000 1.199 29 F HN 0.603 nan 8.300 nan 0.000 0.473 30 T N 3.983 118.611 114.554 0.124 0.000 2.841 30 T HA 0.435 4.785 4.350 0.000 0.000 0.285 30 T C -1.032 173.397 174.700 -0.450 0.000 0.991 30 T CA -0.513 61.483 62.100 -0.172 0.000 0.966 30 T CB 1.844 70.674 68.868 -0.062 0.000 0.962 30 T HN 0.271 nan 8.240 nan 0.000 0.438 31 V N 4.651 124.239 119.914 -0.544 0.000 2.384 31 V HA 0.423 4.543 4.120 0.000 0.000 0.287 31 V C -0.419 175.385 176.094 -0.483 0.000 1.020 31 V CA -1.032 60.816 62.300 -0.752 0.000 0.850 31 V CB 1.449 32.457 31.823 -1.359 0.000 0.987 31 V HN 0.782 nan 8.190 nan 0.000 0.436 32 N N 4.740 123.217 118.700 -0.371 0.000 2.457 32 N HA 0.400 5.141 4.740 0.000 0.000 0.250 32 N C -0.846 174.544 175.510 -0.200 0.000 0.982 32 N CA -0.449 52.469 53.050 -0.220 0.000 0.941 32 N CB 2.290 40.692 38.487 -0.141 0.000 1.120 32 N HN 0.470 nan 8.380 nan 0.000 0.505 33 L N 2.318 123.460 121.223 -0.134 0.000 2.307 33 L HA 0.480 4.820 4.340 0.000 0.000 0.282 33 L C -0.010 176.884 176.870 0.040 0.000 1.051 33 L CA -0.186 54.635 54.840 -0.032 0.000 0.804 33 L CB 0.998 43.091 42.059 0.056 0.000 1.197 33 L HN 0.569 nan 8.230 nan 0.000 0.431 34 S N 2.868 118.612 115.700 0.074 0.000 2.549 34 S HA 0.471 4.941 4.470 0.000 0.000 0.280 34 S C -0.969 173.726 174.600 0.158 0.000 1.109 34 S CA -0.749 57.513 58.200 0.103 0.000 0.905 34 S CB 1.410 64.647 63.200 0.060 0.000 1.081 34 S HN 0.714 nan 8.310 nan 0.000 0.477 35 H N 3.404 122.530 119.070 0.093 0.000 2.697 35 H HA 0.411 4.968 4.556 0.000 0.000 0.270 35 H C -2.300 173.069 175.328 0.068 0.000 1.188 35 H CA -2.120 53.995 56.048 0.111 0.000 1.322 35 H CB 1.561 31.385 29.762 0.103 0.000 1.405 35 H HN 0.502 nan 8.280 nan 0.000 0.502 36 P HA 0.083 nan 4.420 nan 0.000 0.253 36 P C 0.845 178.260 177.300 0.193 0.000 1.281 36 P CA 0.102 63.298 63.100 0.160 0.000 0.792 36 P CB 0.252 32.001 31.700 0.081 0.000 1.193 37 G N 0.684 109.727 108.800 0.405 0.000 2.494 37 G HA2 0.108 4.068 3.960 0.000 0.000 0.270 37 G HA3 0.108 4.068 3.960 0.000 0.000 0.270 37 G C 0.527 175.498 174.900 0.117 0.000 1.423 37 G CA -0.342 44.931 45.100 0.288 0.000 1.055 37 G HN 0.116 nan 8.290 nan 0.000 0.536 38 N N -2.059 116.675 118.700 0.056 0.000 2.325 38 N HA 0.178 4.919 4.740 0.000 0.000 0.220 38 N C 0.219 175.698 175.510 -0.051 0.000 1.176 38 N CA -0.304 52.741 53.050 -0.007 0.000 0.861 38 N CB 0.536 39.027 38.487 0.007 0.000 1.230 38 N HN 0.169 nan 8.380 nan 0.000 0.479 39 L N 3.560 124.755 121.223 -0.047 0.000 2.416 39 L HA 0.280 4.620 4.340 0.000 0.000 0.272 39 L C -2.003 174.767 176.870 -0.167 0.000 1.161 39 L CA -1.579 53.215 54.840 -0.076 0.000 0.845 39 L CB 0.138 42.170 42.059 -0.045 0.000 1.119 39 L HN -0.066 nan 8.230 nan 0.000 0.464 40 P HA -0.001 nan 4.420 nan 0.000 0.272 40 P C 0.109 177.339 177.300 -0.116 0.000 1.223 40 P CA -0.485 62.545 63.100 -0.118 0.000 0.784 40 P CB 0.912 32.581 31.700 -0.053 0.000 0.923 41 K N 1.226 121.570 120.400 -0.094 0.000 2.207 41 K HA -0.254 4.066 4.320 0.000 0.000 0.208 41 K C 1.731 178.388 176.600 0.094 0.000 1.046 41 K CA 1.848 58.125 56.287 -0.016 0.000 0.929 41 K CB -0.594 31.928 32.500 0.036 0.000 0.720 41 K HN 0.396 nan 8.250 nan 0.000 0.463 42 C N -0.332 119.021 119.300 0.089 0.000 2.398 42 C HA -0.132 4.328 4.460 0.000 0.000 0.276 42 C C 2.529 177.661 174.990 0.237 0.000 1.222 42 C CA 1.222 60.342 59.018 0.169 0.000 1.746 42 C CB -0.401 27.391 27.740 0.087 0.000 2.039 42 C HN 0.428 nan 8.230 nan 0.000 0.470 43 V N -1.716 118.229 119.914 0.051 0.000 2.922 43 V HA 0.166 4.287 4.120 0.000 0.000 0.242 43 V C 1.151 177.077 176.094 -0.281 0.000 1.094 43 V CA 0.978 63.277 62.300 -0.002 0.000 1.106 43 V CB -0.106 31.720 31.823 0.004 0.000 0.799 43 V HN 0.411 nan 8.190 nan 0.000 0.474 44 M N 1.119 120.514 119.600 -0.342 0.000 2.809 44 M HA 0.518 4.998 4.480 0.000 0.000 0.388 44 M C 0.497 176.434 176.300 -0.606 0.000 1.248 44 M CA -0.554 54.494 55.300 -0.420 0.000 0.885 44 M CB 0.177 32.684 32.600 -0.154 0.000 1.386 44 M HN 0.172 nan 8.290 nan 0.000 0.509 45 G N 0.503 108.914 108.800 -0.648 0.000 2.442 45 G HA2 0.404 4.364 3.960 0.000 0.000 0.249 45 G HA3 0.404 4.364 3.960 0.000 0.000 0.249 45 G C -0.683 174.085 174.900 -0.220 0.000 1.263 45 G CA -0.104 44.830 45.100 -0.278 0.000 0.846 45 G HN 0.560 nan 8.290 nan 0.000 0.555 46 H N 0.539 119.769 119.070 0.266 0.000 2.834 46 H HA 0.517 5.073 4.556 0.001 0.000 0.369 46 H C -0.111 175.385 175.328 0.280 0.000 1.174 46 H CA -0.820 55.376 56.048 0.247 0.000 1.165 46 H CB 2.471 32.305 29.762 0.120 0.000 1.820 46 H HN 0.701 nan 8.280 nan 0.000 0.558 47 N N -0.455 118.508 118.700 0.440 0.000 2.825 47 N HA 0.159 4.900 4.740 0.000 0.000 0.253 47 N C -1.883 173.894 175.510 0.444 0.000 1.426 47 N CA -0.917 52.358 53.050 0.376 0.000 0.851 47 N CB 1.657 40.311 38.487 0.277 0.000 1.470 47 N HN 0.653 nan 8.380 nan 0.000 0.517 48 W N 1.177 122.574 121.300 0.161 0.000 2.475 48 W HA 0.700 5.360 4.660 0.000 0.000 0.320 48 W C -1.779 174.700 176.519 -0.066 0.000 1.022 48 W CA -0.499 56.883 57.345 0.063 0.000 1.240 48 W CB 1.140 30.561 29.460 -0.065 0.000 1.328 48 W HN 0.380 nan 8.180 nan 0.000 0.439 49 V N 7.758 127.268 119.914 -0.673 0.000 2.487 49 V HA 0.436 4.556 4.120 0.000 0.000 0.298 49 V C -0.815 174.574 176.094 -1.175 0.000 1.028 49 V CA -0.999 60.838 62.300 -0.771 0.000 0.860 49 V CB 1.318 32.686 31.823 -0.757 0.000 0.991 49 V HN 0.398 nan 8.190 nan 0.000 0.427 50 L N 5.011 125.752 121.223 -0.805 0.000 2.325 50 L HA 0.961 5.301 4.340 0.000 0.000 0.278 50 L C 0.051 176.815 176.870 -0.177 0.000 1.023 50 L CA 0.677 55.168 54.840 -0.582 0.000 0.811 50 L CB 1.770 43.473 42.059 -0.593 0.000 1.249 50 L HN 0.993 nan 8.230 nan 0.000 0.431 51 S N 0.844 116.582 115.700 0.064 0.000 2.636 51 S HA 0.532 5.002 4.470 0.000 0.000 0.266 51 S C -0.635 174.143 174.600 0.297 0.000 1.147 51 S CA -0.282 58.037 58.200 0.197 0.000 0.815 51 S CB 0.528 63.863 63.200 0.224 0.000 1.119 51 S HN 0.944 nan 8.310 nan 0.000 0.470 52 T N -0.424 114.265 114.554 0.225 0.000 2.918 52 T HA 0.604 4.954 4.350 0.000 0.000 0.302 52 T C 1.736 176.445 174.700 0.016 0.000 1.045 52 T CA -0.155 61.986 62.100 0.068 0.000 1.114 52 T CB 0.723 69.587 68.868 -0.006 0.000 0.965 52 T HN 1.573 nan 8.240 nan 0.000 0.540 53 A N 2.662 125.450 122.820 -0.053 0.000 1.958 53 A HA 0.004 4.324 4.320 0.000 0.000 0.221 53 A C 2.650 180.189 177.584 -0.076 0.000 1.178 53 A CA 2.104 54.101 52.037 -0.067 0.000 0.642 53 A CB -1.517 17.433 19.000 -0.083 0.000 0.816 53 A HN 1.314 nan 8.150 nan 0.000 0.453 54 A N -0.533 122.248 122.820 -0.065 0.000 1.933 54 A HA -0.166 4.154 4.320 0.000 0.000 0.218 54 A C 1.725 179.281 177.584 -0.046 0.000 1.175 54 A CA 1.834 53.837 52.037 -0.055 0.000 0.628 54 A CB -0.409 18.564 19.000 -0.046 0.000 0.814 54 A HN 0.488 nan 8.150 nan 0.000 0.444 55 D N -1.135 119.251 120.400 -0.023 0.000 2.305 55 D HA -0.035 4.605 4.640 0.000 0.000 0.206 55 D C 1.798 178.076 176.300 -0.036 0.000 0.974 55 D CA 0.787 54.783 54.000 -0.006 0.000 0.871 55 D CB -0.257 40.568 40.800 0.042 0.000 0.947 55 D HN 0.542 nan 8.370 nan 0.000 0.516 56 M N 0.738 120.277 119.600 -0.102 0.000 2.308 56 M HA -0.381 4.099 4.480 0.000 0.000 0.257 56 M C 2.167 178.274 176.300 -0.321 0.000 1.070 56 M CA 1.889 56.982 55.300 -0.344 0.000 1.080 56 M CB -0.025 32.219 32.600 -0.592 0.000 1.274 56 M HN -0.167 nan 8.290 nan 0.000 0.434 57 Q N 0.058 119.717 119.800 -0.234 0.000 2.133 57 Q HA -0.134 4.207 4.340 0.000 0.000 0.208 57 Q C 1.845 177.783 176.000 -0.104 0.000 0.991 57 Q CA 2.528 58.230 55.803 -0.169 0.000 0.867 57 Q CB -1.066 27.600 28.738 -0.120 0.000 0.911 57 Q HN 0.743 nan 8.270 nan 0.000 0.417 58 G N -0.919 107.839 108.800 -0.070 0.000 2.433 58 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 58 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 58 G C 1.475 176.370 174.900 -0.007 0.000 1.186 58 G CA 1.048 46.129 45.100 -0.031 0.000 0.779 58 G HN 0.313 nan 8.290 nan 0.000 0.543 59 V N 0.555 120.481 119.914 0.019 0.000 2.255 59 V HA -0.197 3.923 4.120 0.000 0.000 0.247 59 V C 3.056 179.202 176.094 0.087 0.000 1.051 59 V CA 1.633 63.985 62.300 0.087 0.000 1.018 59 V CB -0.631 31.323 31.823 0.220 0.000 0.641 59 V HN 0.236 nan 8.190 nan 0.000 0.445 60 V N -0.148 119.790 119.914 0.040 0.000 2.287 60 V HA -0.310 3.810 4.120 0.000 0.000 0.248 60 V C 2.580 178.670 176.094 -0.006 0.000 1.053 60 V CA 2.750 65.064 62.300 0.023 0.000 1.027 60 V CB -1.033 30.732 31.823 -0.097 0.000 0.646 60 V HN 0.624 nan 8.190 nan 0.000 0.447 61 T N -0.586 113.952 114.554 -0.026 0.000 2.746 61 T HA -0.173 4.177 4.350 0.000 0.000 0.267 61 T C 1.629 176.325 174.700 -0.006 0.000 1.039 61 T CA 1.656 63.741 62.100 -0.024 0.000 1.142 61 T CB -0.313 68.536 68.868 -0.030 0.000 0.866 61 T HN 0.505 nan 8.240 nan 0.000 0.444 62 D N 0.621 121.024 120.400 0.006 0.000 2.194 62 D HA 0.046 4.686 4.640 0.000 0.000 0.204 62 D C 2.379 178.696 176.300 0.028 0.000 0.964 62 D CA 0.840 54.847 54.000 0.012 0.000 0.846 62 D CB -0.611 40.196 40.800 0.011 0.000 0.962 62 D HN 0.456 nan 8.370 nan 0.000 0.490 63 G N 1.186 110.013 108.800 0.045 0.000 2.422 63 G HA2 -0.265 3.696 3.960 0.000 0.000 0.218 63 G HA3 -0.265 3.696 3.960 0.000 0.000 0.218 63 G C 1.567 176.553 174.900 0.144 0.000 1.146 63 G CA 0.592 45.740 45.100 0.080 0.000 0.769 63 G HN 0.205 nan 8.290 nan 0.000 0.547 64 M N 0.763 120.408 119.600 0.074 0.000 2.175 64 M HA 0.084 4.564 4.480 0.000 0.000 0.264 64 M C 2.669 179.037 176.300 0.112 0.000 1.063 64 M CA 1.649 56.983 55.300 0.058 0.000 1.119 64 M CB -0.038 32.525 32.600 -0.062 0.000 1.377 64 M HN 0.269 nan 8.290 nan 0.000 0.415 65 A N -0.732 122.118 122.820 0.052 0.000 1.968 65 A HA -0.064 4.256 4.320 0.000 0.000 0.217 65 A C 2.054 179.644 177.584 0.010 0.000 1.169 65 A CA 1.670 53.722 52.037 0.025 0.000 0.638 65 A CB -0.704 18.300 19.000 0.006 0.000 0.812 65 A HN 0.576 nan 8.150 nan 0.000 0.446 66 S N -0.838 114.868 115.700 0.010 0.000 2.400 66 S HA 0.276 4.746 4.470 0.000 0.000 0.232 66 S C 1.235 175.761 174.600 -0.124 0.000 1.025 66 S CA 0.941 59.114 58.200 -0.044 0.000 0.993 66 S CB -0.671 62.504 63.200 -0.042 0.000 0.808 66 S HN 1.789 nan 8.310 nan 0.000 0.478 67 G N 0.408 109.105 108.800 -0.172 0.000 2.746 67 G HA2 -0.135 3.825 3.960 0.000 0.000 0.685 67 G HA3 -0.135 3.825 3.960 0.000 0.000 0.685 67 G C 0.056 174.385 174.900 -0.952 0.000 1.350 67 G CA -0.250 44.606 45.100 -0.406 0.000 0.837 67 G HN 0.352 nan 8.290 nan 0.000 0.564 68 L N 0.020 120.634 121.223 -1.014 0.000 2.127 68 L HA 0.042 4.382 4.340 0.000 0.000 0.211 68 L C 2.276 178.885 176.870 -0.434 0.000 1.089 68 L CA 3.078 57.386 54.840 -0.886 0.000 0.757 68 L CB -0.490 41.343 42.059 -0.377 0.000 0.899 68 L HN 0.619 nan 8.230 nan 0.000 0.434 69 D N -0.281 119.942 120.400 -0.295 0.000 2.178 69 D HA -0.126 4.515 4.640 0.000 0.000 0.202 69 D C 1.536 177.744 176.300 -0.154 0.000 0.974 69 D CA 0.980 54.879 54.000 -0.168 0.000 0.841 69 D CB -0.127 40.601 40.800 -0.119 0.000 0.953 69 D HN 0.312 nan 8.370 nan 0.000 0.478 70 K N 0.761 121.038 120.400 -0.204 0.000 2.437 70 K HA 0.023 4.343 4.320 0.000 0.000 0.198 70 K C -0.295 176.221 176.600 -0.141 0.000 1.024 70 K CA -0.087 56.113 56.287 -0.145 0.000 1.148 70 K CB 0.343 32.766 32.500 -0.129 0.000 0.860 70 K HN -0.080 nan 8.250 nan 0.000 0.515 71 D N -0.200 120.096 120.400 -0.172 0.000 2.945 71 D HA -0.216 4.424 4.640 0.000 0.000 0.225 71 D C -0.852 175.453 176.300 0.007 0.000 1.158 71 D CA 0.555 54.516 54.000 -0.065 0.000 0.805 71 D CB -1.671 39.130 40.800 0.001 0.000 1.098 71 D HN 0.275 nan 8.370 nan 0.000 0.426 72 Y N -2.474 117.780 120.300 -0.077 0.000 3.389 72 Y HA -0.262 4.288 4.550 0.000 0.000 0.213 72 Y C 0.187 176.040 175.900 -0.079 0.000 1.272 72 Y CA 0.639 58.679 58.100 -0.100 0.000 1.444 72 Y CB -1.401 36.976 38.460 -0.138 0.000 1.445 72 Y HN 0.341 nan 8.280 nan 0.000 0.583 73 L N 0.360 121.584 121.223 0.001 0.000 2.439 73 L HA 0.302 4.642 4.340 0.000 0.000 0.270 73 L C 0.168 177.007 176.870 -0.051 0.000 0.972 73 L CA -1.043 53.767 54.840 -0.050 0.000 0.836 73 L CB 1.997 43.944 42.059 -0.186 0.000 1.255 73 L HN 0.054 nan 8.230 nan 0.000 0.404 74 K N 4.507 124.893 120.400 -0.024 0.000 2.484 74 K HA 0.167 4.487 4.320 0.000 0.000 0.280 74 K C -2.284 174.301 176.600 -0.024 0.000 1.013 74 K CA -1.051 55.225 56.287 -0.018 0.000 1.029 74 K CB 0.731 33.230 32.500 -0.003 0.000 0.902 74 K HN 0.173 nan 8.250 nan 0.000 0.481 75 P HA -0.041 nan 4.420 nan 0.000 0.263 75 P C -1.202 176.103 177.300 0.009 0.000 1.195 75 P CA 0.471 63.567 63.100 -0.006 0.000 0.762 75 P CB 0.362 32.059 31.700 -0.005 0.000 0.799 76 D N 0.080 120.496 120.400 0.026 0.000 2.723 76 D HA -0.182 4.458 4.640 0.000 0.000 0.236 76 D C -0.105 176.215 176.300 0.033 0.000 1.138 76 D CA 0.954 54.977 54.000 0.038 0.000 0.676 76 D CB -0.909 39.910 40.800 0.031 0.000 1.069 76 D HN 0.472 nan 8.370 nan 0.000 0.430 77 D N 0.562 120.979 120.400 0.029 0.000 2.382 77 D HA 0.049 4.689 4.640 0.000 0.000 0.259 77 D C 1.384 177.709 176.300 0.043 0.000 1.224 77 D CA 0.488 54.506 54.000 0.029 0.000 0.894 77 D CB 0.875 41.688 40.800 0.021 0.000 1.127 77 D HN 0.173 nan 8.370 nan 0.000 0.487 78 S N 4.078 119.802 115.700 0.040 0.000 2.447 78 S HA -0.136 4.334 4.470 0.000 0.000 0.233 78 S C 1.562 176.193 174.600 0.052 0.000 1.006 78 S CA 0.470 58.697 58.200 0.045 0.000 0.957 78 S CB 0.002 63.225 63.200 0.038 0.000 0.773 78 S HN 0.532 nan 8.310 nan 0.000 0.507 79 R N 0.689 121.220 120.500 0.052 0.000 2.276 79 R HA 0.186 4.526 4.340 0.000 0.000 0.203 79 R C -0.226 176.117 176.300 0.073 0.000 1.017 79 R CA 0.300 56.438 56.100 0.064 0.000 1.010 79 R CB -0.199 30.138 30.300 0.061 0.000 0.900 79 R HN 0.286 nan 8.270 nan 0.000 0.469 80 V N 2.136 122.088 119.914 0.063 0.000 2.389 80 V HA 0.062 4.182 4.120 0.000 0.000 0.264 80 V C 1.481 177.597 176.094 0.037 0.000 1.049 80 V CA 0.005 62.337 62.300 0.052 0.000 0.932 80 V CB 1.000 32.865 31.823 0.069 0.000 1.011 80 V HN 0.203 nan 8.190 nan 0.000 0.475 81 I N 3.439 124.000 120.570 -0.015 0.000 2.315 81 I HA 0.077 4.248 4.170 0.000 0.000 0.248 81 I C 1.122 177.171 176.117 -0.113 0.000 1.117 81 I CA 1.417 62.680 61.300 -0.062 0.000 1.404 81 I CB 0.058 37.975 38.000 -0.138 0.000 1.071 81 I HN 0.743 nan 8.210 nan 0.000 0.419 82 A N -0.274 122.458 122.820 -0.146 0.000 2.597 82 A HA 0.657 4.977 4.320 0.000 0.000 0.292 82 A C -1.388 176.198 177.584 0.003 0.000 1.057 82 A CA -0.520 51.436 52.037 -0.135 0.000 0.674 82 A CB 0.967 19.759 19.000 -0.346 0.000 1.278 82 A HN 0.468 nan 8.150 nan 0.000 0.416 83 H N -1.726 117.364 119.070 0.034 0.000 3.024 83 H HA 0.765 5.321 4.556 0.001 0.000 0.324 83 H C -0.308 175.095 175.328 0.125 0.000 1.347 83 H CA -0.096 56.007 56.048 0.091 0.000 1.182 83 H CB 0.622 30.385 29.762 0.002 0.000 1.889 83 H HN 1.117 nan 8.280 nan 0.000 0.528 84 T N -1.056 113.691 114.554 0.322 0.000 2.893 84 T HA 0.516 4.867 4.350 0.000 0.000 0.279 84 T C 0.007 174.908 174.700 0.335 0.000 0.991 84 T CA -1.187 61.047 62.100 0.222 0.000 0.950 84 T CB 1.087 70.072 68.868 0.196 0.000 1.223 84 T HN 0.657 nan 8.240 nan 0.000 0.585 85 K N -0.352 120.182 120.400 0.222 0.000 2.179 85 K HA 0.468 4.788 4.320 0.000 0.000 0.238 85 K C -0.615 176.109 176.600 0.206 0.000 1.033 85 K CA -0.898 55.513 56.287 0.206 0.000 0.926 85 K CB 0.374 32.957 32.500 0.138 0.000 1.151 85 K HN 0.408 nan 8.250 nan 0.000 0.492 86 L N 2.521 123.852 121.223 0.180 0.000 2.261 86 L HA 0.289 4.629 4.340 0.000 0.000 0.289 86 L C -0.324 176.655 176.870 0.180 0.000 1.059 86 L CA -0.093 54.876 54.840 0.215 0.000 0.816 86 L CB -0.134 42.058 42.059 0.221 0.000 1.191 86 L HN 0.489 nan 8.230 nan 0.000 0.431 87 I N 1.664 122.356 120.570 0.203 0.000 2.607 87 I HA 0.929 5.100 4.170 0.000 0.000 0.305 87 I C 0.402 176.588 176.117 0.116 0.000 0.995 87 I CA -0.563 60.830 61.300 0.155 0.000 1.148 87 I CB 1.697 39.803 38.000 0.178 0.000 1.323 87 I HN 0.579 nan 8.210 nan 0.000 0.461 88 G N 1.808 110.595 108.800 -0.022 0.000 2.938 88 G HA2 0.373 4.333 3.960 0.000 0.000 0.258 88 G HA3 0.373 4.333 3.960 0.000 0.000 0.258 88 G C -0.752 173.825 174.900 -0.537 0.000 1.356 88 G CA -0.788 44.155 45.100 -0.262 0.000 1.052 88 G HN 0.762 nan 8.290 nan 0.000 0.550 89 S N -1.000 114.277 115.700 -0.704 0.000 2.563 89 S HA 0.358 4.828 4.470 0.000 0.000 0.294 89 S C 1.749 176.241 174.600 -0.180 0.000 1.279 89 S CA 1.463 59.348 58.200 -0.526 0.000 1.069 89 S CB -0.221 62.806 63.200 -0.288 0.000 0.828 89 S HN 2.318 nan 8.310 nan 0.000 0.497 90 G N 3.725 112.499 108.800 -0.043 0.000 2.353 90 G HA2 -0.265 3.695 3.960 0.000 0.000 0.258 90 G HA3 -0.265 3.695 3.960 0.000 0.000 0.258 90 G C 0.168 175.084 174.900 0.026 0.000 1.013 90 G CA 0.702 45.809 45.100 0.011 0.000 0.622 90 G HN 0.752 nan 8.290 nan 0.000 0.535 91 E N 0.139 120.350 120.200 0.017 0.000 2.435 91 E HA 0.546 4.896 4.350 0.000 0.000 0.254 91 E C 0.262 176.907 176.600 0.076 0.000 1.289 91 E CA 0.423 56.846 56.400 0.039 0.000 0.983 91 E CB 0.578 30.297 29.700 0.032 0.000 1.010 91 E HN 0.412 nan 8.360 nan 0.000 0.509 92 K N 0.234 120.673 120.400 0.065 0.000 2.597 92 K HA 0.351 4.671 4.320 0.000 0.000 0.282 92 K C -2.234 174.397 176.600 0.051 0.000 0.975 92 K CA -0.445 55.879 56.287 0.063 0.000 0.867 92 K CB 2.093 34.616 32.500 0.040 0.000 1.465 92 K HN 0.414 nan 8.250 nan 0.000 0.417 93 D N 0.114 120.538 120.400 0.040 0.000 2.685 93 D HA 0.511 5.151 4.640 0.000 0.000 0.236 93 D C -1.734 174.559 176.300 -0.011 0.000 1.233 93 D CA -0.217 53.799 54.000 0.027 0.000 0.760 93 D CB 2.077 42.913 40.800 0.061 0.000 1.410 93 D HN 0.483 nan 8.370 nan 0.000 0.439 94 S N 0.070 115.753 115.700 -0.029 0.000 2.627 94 S HA 0.838 5.308 4.470 0.000 0.000 0.283 94 S C -1.583 172.976 174.600 -0.069 0.000 1.127 94 S CA -0.757 57.397 58.200 -0.078 0.000 0.863 94 S CB 2.027 65.179 63.200 -0.080 0.000 1.121 94 S HN 0.560 nan 8.310 nan 0.000 0.479 95 V N 1.560 121.412 119.914 -0.103 0.000 2.777 95 V HA 0.697 4.817 4.120 0.000 0.000 0.306 95 V C -1.302 174.785 176.094 -0.010 0.000 1.112 95 V CA -0.027 62.241 62.300 -0.054 0.000 0.917 95 V CB 2.094 33.892 31.823 -0.042 0.000 1.018 95 V HN 0.917 nan 8.190 nan 0.000 0.426 96 T N 7.616 122.195 114.554 0.040 0.000 2.856 96 T HA 0.836 5.186 4.350 0.000 0.000 0.283 96 T C -0.961 173.850 174.700 0.185 0.000 1.008 96 T CA -0.138 61.995 62.100 0.055 0.000 0.997 96 T CB 1.153 70.010 68.868 -0.018 0.000 0.992 96 T HN 0.810 nan 8.240 nan 0.000 0.454 97 F N -0.647 119.292 119.950 -0.019 0.000 2.626 97 F HA 0.722 5.249 4.527 0.001 0.000 0.311 97 F C -1.024 174.793 175.800 0.029 0.000 1.088 97 F CA -1.740 56.262 58.000 0.003 0.000 0.949 97 F CB 0.493 39.500 39.000 0.012 0.000 1.322 97 F HN 0.239 nan 8.300 nan 0.000 0.461 98 D N 1.595 122.059 120.400 0.106 0.000 2.339 98 D HA 0.295 4.935 4.640 0.000 0.000 0.256 98 D C 1.198 177.515 176.300 0.028 0.000 1.214 98 D CA -0.032 53.974 54.000 0.009 0.000 0.877 98 D CB 1.684 42.512 40.800 0.047 0.000 1.111 98 D HN 0.494 nan 8.370 nan 0.000 0.478 99 V N 2.597 122.454 119.914 -0.095 0.000 2.527 99 V HA -0.323 3.797 4.120 0.000 0.000 0.255 99 V C 2.300 178.417 176.094 0.039 0.000 1.081 99 V CA 2.184 64.458 62.300 -0.043 0.000 1.092 99 V CB -0.802 30.965 31.823 -0.093 0.000 0.673 99 V HN 0.677 nan 8.190 nan 0.000 0.470 100 S N 0.393 116.113 115.700 0.034 0.000 2.383 100 S HA -0.295 4.175 4.470 0.000 0.000 0.229 100 S C 1.856 176.501 174.600 0.076 0.000 1.030 100 S CA 1.617 59.846 58.200 0.048 0.000 1.002 100 S CB -0.528 62.695 63.200 0.037 0.000 0.829 100 S HN 0.667 nan 8.310 nan 0.000 0.467 101 K N 0.892 121.354 120.400 0.102 0.000 2.211 101 K HA 0.042 4.362 4.320 0.000 0.000 0.204 101 K C 0.450 177.102 176.600 0.086 0.000 1.047 101 K CA 0.617 56.968 56.287 0.105 0.000 0.935 101 K CB -0.547 32.032 32.500 0.133 0.000 0.728 101 K HN 0.439 nan 8.250 nan 0.000 0.452 102 L N 2.088 123.350 121.223 0.065 0.000 2.371 102 L HA 0.127 4.467 4.340 0.000 0.000 0.272 102 L C 0.067 177.029 176.870 0.153 0.000 1.124 102 L CA -0.395 54.447 54.840 0.002 0.000 0.816 102 L CB 0.766 42.793 42.059 -0.054 0.000 1.129 102 L HN 0.071 nan 8.230 nan 0.000 0.448 103 K N 2.250 122.834 120.400 0.307 0.000 2.535 103 K HA 0.351 4.671 4.320 0.000 0.000 0.253 103 K C -0.517 176.227 176.600 0.239 0.000 0.953 103 K CA -0.753 55.672 56.287 0.228 0.000 0.863 103 K CB 1.873 34.483 32.500 0.185 0.000 1.111 103 K HN 0.483 nan 8.250 nan 0.000 0.431 104 E N 1.897 122.198 120.200 0.169 0.000 2.696 104 E HA -0.119 4.231 4.350 0.000 0.000 0.270 104 E C 0.787 177.449 176.600 0.103 0.000 0.958 104 E CA 2.180 58.662 56.400 0.137 0.000 0.964 104 E CB 0.100 29.853 29.700 0.089 0.000 0.948 104 E HN 0.910 nan 8.360 nan 0.000 0.472 105 G N 3.293 112.144 108.800 0.084 0.000 2.317 105 G HA2 -0.339 3.622 3.960 0.000 0.000 0.227 105 G HA3 -0.339 3.622 3.960 0.000 0.000 0.227 105 G C 0.275 175.173 174.900 -0.002 0.000 1.042 105 G CA 0.339 45.463 45.100 0.040 0.000 0.623 105 G HN 0.666 nan 8.290 nan 0.000 0.509 106 E N 0.945 121.125 120.200 -0.033 0.000 2.318 106 E HA 0.587 4.937 4.350 0.000 0.000 0.265 106 E C 0.174 176.575 176.600 -0.331 0.000 1.069 106 E CA -0.514 55.770 56.400 -0.194 0.000 0.893 106 E CB 0.450 29.982 29.700 -0.281 0.000 1.076 106 E HN 0.448 nan 8.360 nan 0.000 0.414 107 Q N 1.923 121.507 119.800 -0.361 0.000 2.279 107 Q HA 0.242 4.583 4.340 0.000 0.000 0.256 107 Q C -1.400 174.329 176.000 -0.453 0.000 0.937 107 Q CA -0.179 55.456 55.803 -0.279 0.000 0.933 107 Q CB 0.919 29.570 28.738 -0.145 0.000 1.189 107 Q HN 0.403 nan 8.270 nan 0.000 0.417 108 Y N 1.563 121.902 120.300 0.066 0.000 2.393 108 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 108 Y C -0.069 175.874 175.900 0.071 0.000 0.988 108 Y CA -0.819 57.328 58.100 0.079 0.000 1.078 108 Y CB 1.443 39.974 38.460 0.119 0.000 1.203 108 Y HN 0.422 nan 8.280 nan 0.000 0.453 109 M N 4.998 124.733 119.600 0.226 0.000 2.393 109 M HA 0.410 4.890 4.480 0.000 0.000 0.316 109 M C -1.147 175.266 176.300 0.189 0.000 1.087 109 M CA -0.717 54.658 55.300 0.125 0.000 0.937 109 M CB 1.699 34.337 32.600 0.063 0.000 1.668 109 M HN 0.642 nan 8.290 nan 0.000 0.438 110 F N 1.991 121.962 119.950 0.035 0.000 2.538 110 F HA 0.978 5.505 4.527 0.000 0.000 0.325 110 F C -1.125 174.662 175.800 -0.021 0.000 1.066 110 F CA -1.263 56.486 58.000 -0.419 0.000 0.946 110 F CB 1.219 39.716 39.000 -0.839 0.000 1.199 110 F HN 0.548 nan 8.300 nan 0.000 0.473 111 F N -0.081 119.861 119.950 -0.013 0.000 2.900 111 F HA 0.523 5.050 4.527 0.000 0.000 0.321 111 F C -1.585 174.378 175.800 0.272 0.000 1.160 111 F CA -2.056 56.073 58.000 0.216 0.000 0.890 111 F CB 0.222 39.241 39.000 0.032 0.000 1.334 111 F HN 0.867 nan 8.300 nan 0.000 0.459 112 C N 1.425 120.988 119.300 0.438 0.000 2.341 112 C HA 0.667 5.127 4.460 0.000 0.000 0.338 112 C C 1.363 176.554 174.990 0.335 0.000 1.257 112 C CA 0.626 59.832 59.018 0.313 0.000 1.883 112 C CB 0.638 28.526 27.740 0.247 0.000 2.334 112 C HN 1.081 nan 8.230 nan 0.000 0.524 113 T N 2.068 116.768 114.554 0.242 0.000 3.122 113 T HA 0.167 4.517 4.350 0.000 0.000 0.250 113 T C 0.204 174.878 174.700 -0.043 0.000 1.067 113 T CA -0.191 62.014 62.100 0.176 0.000 0.966 113 T CB -0.397 68.569 68.868 0.164 0.000 1.002 113 T HN 0.628 nan 8.240 nan 0.000 0.542 114 F N 3.750 123.572 119.950 -0.213 0.000 2.578 114 F HA 0.328 4.855 4.527 0.000 0.000 0.376 114 F C -2.269 173.118 175.800 -0.688 0.000 1.085 114 F CA -2.523 55.090 58.000 -0.646 0.000 1.260 114 F CB 0.372 38.897 39.000 -0.793 0.000 1.095 114 F HN -0.031 nan 8.300 nan 0.000 0.573 115 P HA 0.041 nan 4.420 nan 0.000 0.255 115 P C 0.521 177.767 177.300 -0.091 0.000 1.151 115 P CA 2.000 64.791 63.100 -0.514 0.000 0.767 115 P CB 0.013 31.337 31.700 -0.627 0.000 0.736 116 G N 2.687 111.480 108.800 -0.011 0.000 2.320 116 G HA2 -0.362 3.598 3.960 0.000 0.000 0.242 116 G HA3 -0.362 3.598 3.960 0.000 0.000 0.242 116 G C 1.165 176.197 174.900 0.221 0.000 1.033 116 G CA 0.402 45.569 45.100 0.111 0.000 0.620 116 G HN 0.662 nan 8.290 nan 0.000 0.517 117 H N 1.325 120.454 119.070 0.098 0.000 2.421 117 H HA -0.060 4.496 4.556 0.000 0.000 0.298 117 H C 2.971 178.314 175.328 0.024 0.000 1.087 117 H CA 1.530 57.614 56.048 0.060 0.000 1.330 117 H CB 0.028 29.854 29.762 0.106 0.000 1.388 117 H HN 0.676 nan 8.280 nan 0.000 0.526 118 S N 1.033 116.835 115.700 0.170 0.000 2.440 118 S HA -0.167 4.303 4.470 0.000 0.000 0.238 118 S C 2.348 176.966 174.600 0.030 0.000 1.010 118 S CA 0.641 58.901 58.200 0.099 0.000 0.972 118 S CB -0.278 62.939 63.200 0.028 0.000 0.774 118 S HN 0.473 nan 8.310 nan 0.000 0.501 119 A N 1.715 124.552 122.820 0.029 0.000 1.883 119 A HA 0.078 4.398 4.320 0.000 0.000 0.217 119 A C 2.276 179.856 177.584 -0.006 0.000 1.186 119 A CA 1.677 53.714 52.037 0.001 0.000 0.624 119 A CB -0.575 18.430 19.000 0.008 0.000 0.822 119 A HN 0.589 nan 8.150 nan 0.000 0.444 120 L N -2.183 119.036 121.223 -0.007 0.000 2.642 120 L HA 0.272 4.612 4.340 0.000 0.000 0.233 120 L C 0.541 177.404 176.870 -0.011 0.000 1.077 120 L CA -0.069 54.758 54.840 -0.022 0.000 0.879 120 L CB 0.120 42.147 42.059 -0.053 0.000 1.151 120 L HN 0.278 nan 8.230 nan 0.000 0.495 121 M N 2.950 122.539 119.600 -0.020 0.000 2.664 121 M HA 0.221 4.701 4.480 0.000 0.000 0.332 121 M C -0.611 175.841 176.300 0.253 0.000 1.354 121 M CA 0.254 55.546 55.300 -0.014 0.000 1.399 121 M CB 0.146 32.535 32.600 -0.352 0.000 1.224 121 M HN -0.012 nan 8.290 nan 0.000 0.479 122 K N 1.361 121.910 120.400 0.250 0.000 2.587 122 K HA 0.843 5.164 4.320 0.000 0.000 0.276 122 K C -1.480 174.936 176.600 -0.307 0.000 0.956 122 K CA -0.711 55.603 56.287 0.045 0.000 0.857 122 K CB 1.821 34.320 32.500 -0.001 0.000 1.431 122 K HN 0.531 nan 8.250 nan 0.000 0.420 123 G N 0.156 108.339 108.800 -1.030 0.000 2.645 123 G HA2 0.592 4.552 3.960 0.000 0.000 0.292 123 G HA3 0.592 4.552 3.960 0.000 0.000 0.292 123 G C -1.377 173.026 174.900 -0.828 0.000 1.415 123 G CA -0.505 43.974 45.100 -1.035 0.000 0.785 123 G HN 0.836 nan 8.290 nan 0.000 0.483 124 T N -1.746 112.666 114.554 -0.238 0.000 2.859 124 T HA 0.702 5.052 4.350 0.000 0.000 0.281 124 T C -0.544 174.337 174.700 0.302 0.000 1.005 124 T CA -0.653 61.466 62.100 0.030 0.000 1.025 124 T CB 1.848 70.749 68.868 0.056 0.000 0.977 124 T HN 0.756 nan 8.240 nan 0.000 0.458 125 L N 2.375 123.819 121.223 0.368 0.000 2.319 125 L HA 0.608 4.948 4.340 0.000 0.000 0.281 125 L C -0.730 176.361 176.870 0.368 0.000 1.005 125 L CA -0.303 54.799 54.840 0.436 0.000 0.828 125 L CB 1.585 43.940 42.059 0.494 0.000 1.227 125 L HN 0.852 nan 8.230 nan 0.000 0.415 126 T N 5.602 120.335 114.554 0.297 0.000 2.859 126 T HA 0.362 4.712 4.350 0.000 0.000 0.281 126 T C -0.662 174.167 174.700 0.216 0.000 1.005 126 T CA -0.428 61.819 62.100 0.246 0.000 1.025 126 T CB 1.783 70.753 68.868 0.171 0.000 0.977 126 T HN 0.391 nan 8.240 nan 0.000 0.458 127 L N 5.163 126.510 121.223 0.208 0.000 2.287 127 L HA 0.485 4.825 4.340 0.000 0.000 0.280 127 L C 0.144 177.073 176.870 0.098 0.000 1.055 127 L CA -0.365 54.563 54.840 0.148 0.000 0.863 127 L CB -0.170 41.993 42.059 0.174 0.000 1.245 127 L HN 0.770 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.437 120.400 0.061 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.311 56.287 0.039 0.000 0.838 128 K CB 0.000 32.522 32.500 0.036 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543