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 1jgc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGDAKVIEF LNAALRSELT AISQYWVHFR LQEDWGLAKM AKKSREESIE DATA SEQUENCE EMGHADKIIA RILFLEGHPN LQKLDPLRIG EGPRETLECD LAGEHDALKL DATA SEQUENCE YREARDYCAE VGDIVSKNIF ESLITDEEGH VDFLETQISL YDRLGPQGFA DATA SEQUENCE LLNAAPMDAA 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 0.000 176.071 176.300 -0.382 0.000 1.140 1 M CA 0.000 55.034 55.300 -0.444 0.000 0.988 1 M CB 0.000 32.247 32.600 -0.588 0.000 1.302 2 K N 2.491 122.767 120.400 -0.205 0.000 2.416 2 K HA 0.466 4.785 4.320 -0.001 0.000 0.283 2 K C -0.016 176.513 176.600 -0.118 0.000 1.037 2 K CA 0.503 56.704 56.287 -0.145 0.000 0.995 2 K CB 0.775 33.226 32.500 -0.082 0.000 0.938 2 K HN 0.838 nan 8.250 nan 0.000 0.475 3 G N 2.263 111.005 108.800 -0.096 0.000 2.521 3 G HA2 0.131 4.091 3.960 -0.001 0.000 0.323 3 G HA3 0.131 4.091 3.960 -0.001 0.000 0.323 3 G C -0.957 173.953 174.900 0.018 0.000 1.211 3 G CA -0.636 44.443 45.100 -0.035 0.000 0.979 3 G HN 0.656 nan 8.290 nan 0.000 0.490 4 D N -0.167 120.273 120.400 0.066 0.000 2.401 4 D HA 0.366 5.005 4.640 -0.001 0.000 0.254 4 D C 1.528 177.902 176.300 0.124 0.000 1.192 4 D CA 0.508 54.575 54.000 0.111 0.000 0.885 4 D CB 1.141 42.047 40.800 0.176 0.000 1.147 4 D HN 0.389 nan 8.370 nan 0.000 0.478 5 A N 4.807 127.679 122.820 0.087 0.000 1.927 5 A HA -0.286 4.033 4.320 -0.001 0.000 0.220 5 A C 2.003 179.621 177.584 0.057 0.000 1.185 5 A CA 1.716 53.788 52.037 0.058 0.000 0.639 5 A CB -0.486 18.533 19.000 0.033 0.000 0.820 5 A HN 0.710 nan 8.150 nan 0.000 0.451 6 K N -0.683 119.763 120.400 0.078 0.000 2.217 6 K HA 0.018 4.337 4.320 -0.001 0.000 0.202 6 K C 1.700 178.376 176.600 0.126 0.000 1.051 6 K CA 0.996 57.255 56.287 -0.046 0.000 0.952 6 K CB -0.126 32.190 32.500 -0.305 0.000 0.736 6 K HN 0.279 nan 8.250 nan 0.000 0.453 7 V N 1.433 121.559 119.914 0.354 0.000 2.427 7 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 7 V C 2.101 178.393 176.094 0.330 0.000 1.051 7 V CA 1.494 64.065 62.300 0.453 0.000 1.048 7 V CB -0.259 31.785 31.823 0.368 0.000 0.666 7 V HN 0.323 nan 8.190 nan 0.000 0.456 8 I N -0.281 120.407 120.570 0.197 0.000 2.286 8 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 8 I C 2.522 178.713 176.117 0.122 0.000 1.115 8 I CA 1.542 62.925 61.300 0.139 0.000 1.392 8 I CB -0.329 37.716 38.000 0.075 0.000 1.065 8 I HN 0.391 nan 8.210 nan 0.000 0.418 9 E N 0.529 120.763 120.200 0.056 0.000 2.051 9 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 9 E C 2.141 178.748 176.600 0.011 0.000 0.991 9 E CA 1.358 57.734 56.400 -0.039 0.000 0.799 9 E CB -0.035 29.541 29.700 -0.207 0.000 0.748 9 E HN 0.290 nan 8.360 nan 0.000 0.449 10 F N 0.748 120.740 119.950 0.070 0.000 2.134 10 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 10 F C 2.105 178.068 175.800 0.273 0.000 1.097 10 F CA 1.017 59.084 58.000 0.112 0.000 1.264 10 F CB -0.408 38.627 39.000 0.057 0.000 1.001 10 F HN 0.022 nan 8.300 nan 0.000 0.479 11 L N -0.462 121.062 121.223 0.501 0.000 2.042 11 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 11 L C 2.309 179.332 176.870 0.254 0.000 1.076 11 L CA 1.282 56.348 54.840 0.378 0.000 0.749 11 L CB -0.704 41.493 42.059 0.229 0.000 0.893 11 L HN 0.139 nan 8.230 nan 0.000 0.432 12 N N -0.126 118.688 118.700 0.190 0.000 2.309 12 N HA -0.116 4.623 4.740 -0.001 0.000 0.182 12 N C 1.763 177.360 175.510 0.144 0.000 1.018 12 N CA 1.352 54.484 53.050 0.136 0.000 0.876 12 N CB 0.034 38.576 38.487 0.091 0.000 0.972 12 N HN 0.330 nan 8.380 nan 0.000 0.434 13 A N 0.740 123.664 122.820 0.173 0.000 1.897 13 A HA 0.134 4.454 4.320 -0.001 0.000 0.215 13 A C 2.343 180.067 177.584 0.234 0.000 1.181 13 A CA 1.470 53.605 52.037 0.163 0.000 0.620 13 A CB -0.595 18.493 19.000 0.146 0.000 0.821 13 A HN 0.276 nan 8.150 nan 0.000 0.443 14 A N -0.259 122.775 122.820 0.356 0.000 1.933 14 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 14 A C 2.111 179.889 177.584 0.324 0.000 1.175 14 A CA 1.716 54.041 52.037 0.479 0.000 0.628 14 A CB -0.605 18.778 19.000 0.638 0.000 0.814 14 A HN 0.726 nan 8.150 nan 0.000 0.444 15 L N 0.190 121.549 121.223 0.226 0.000 2.017 15 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 15 L C 2.426 179.383 176.870 0.145 0.000 1.073 15 L CA 2.588 57.525 54.840 0.161 0.000 0.745 15 L CB -0.691 41.440 42.059 0.120 0.000 0.894 15 L HN 0.492 nan 8.230 nan 0.000 0.432 16 R N -1.090 119.488 120.500 0.131 0.000 2.096 16 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 16 R C 2.441 178.803 176.300 0.104 0.000 1.127 16 R CA 1.526 57.685 56.100 0.098 0.000 0.968 16 R CB -0.466 29.881 30.300 0.077 0.000 0.861 16 R HN 0.529 nan 8.270 nan 0.000 0.440 17 S N 0.191 115.973 115.700 0.136 0.000 2.368 17 S HA -0.153 4.316 4.470 -0.001 0.000 0.225 17 S C 1.580 176.273 174.600 0.155 0.000 1.030 17 S CA 1.578 59.852 58.200 0.125 0.000 0.999 17 S CB -0.083 63.196 63.200 0.132 0.000 0.844 17 S HN 0.506 nan 8.310 nan 0.000 0.459 18 E N 0.605 120.932 120.200 0.211 0.000 2.072 18 E HA -0.040 4.309 4.350 -0.001 0.000 0.191 18 E C 2.134 178.831 176.600 0.161 0.000 0.985 18 E CA 1.222 57.758 56.400 0.227 0.000 0.801 18 E CB -0.252 29.599 29.700 0.251 0.000 0.750 18 E HN 0.467 nan 8.360 nan 0.000 0.452 19 L N 0.803 122.098 121.223 0.120 0.000 2.127 19 L HA -0.198 4.142 4.340 -0.001 0.000 0.211 19 L C 2.438 179.349 176.870 0.067 0.000 1.089 19 L CA 1.131 56.020 54.840 0.082 0.000 0.757 19 L CB -0.621 41.475 42.059 0.061 0.000 0.899 19 L HN 0.212 nan 8.230 nan 0.000 0.434 20 T N -0.215 114.377 114.554 0.062 0.000 2.737 20 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 20 T C 2.073 176.776 174.700 0.005 0.000 1.038 20 T CA 1.235 63.351 62.100 0.026 0.000 1.144 20 T CB -0.225 68.653 68.868 0.017 0.000 0.866 20 T HN 0.439 nan 8.240 nan 0.000 0.434 21 A N 1.311 124.155 122.820 0.040 0.000 1.908 21 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 21 A C 2.291 179.946 177.584 0.119 0.000 1.181 21 A CA 1.311 53.352 52.037 0.006 0.000 0.627 21 A CB -0.910 18.206 19.000 0.193 0.000 0.818 21 A HN 0.516 nan 8.150 nan 0.000 0.445 22 I N -0.232 120.455 120.570 0.195 0.000 2.118 22 I HA -0.290 3.879 4.170 -0.001 0.000 0.241 22 I C 2.717 178.964 176.117 0.216 0.000 1.070 22 I CA 1.802 63.241 61.300 0.231 0.000 1.327 22 I CB -0.392 37.689 38.000 0.135 0.000 1.034 22 I HN 0.251 nan 8.210 nan 0.000 0.405 23 S N -0.361 115.406 115.700 0.111 0.000 2.383 23 S HA -0.244 4.225 4.470 -0.001 0.000 0.227 23 S C 1.921 176.553 174.600 0.054 0.000 1.026 23 S CA 1.197 59.457 58.200 0.100 0.000 0.981 23 S CB -0.271 62.951 63.200 0.037 0.000 0.818 23 S HN 0.456 nan 8.310 nan 0.000 0.472 24 Q N -0.394 119.358 119.800 -0.080 0.000 2.079 24 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 24 Q C 1.598 177.389 176.000 -0.348 0.000 0.974 24 Q CA 1.438 57.059 55.803 -0.305 0.000 0.840 24 Q CB -0.182 28.315 28.738 -0.400 0.000 0.898 24 Q HN 0.567 nan 8.270 nan 0.000 0.430 25 Y N -1.056 119.232 120.300 -0.020 0.000 2.200 25 Y HA -0.239 4.310 4.550 -0.001 0.000 0.290 25 Y C 1.979 177.958 175.900 0.132 0.000 1.137 25 Y CA 1.000 59.140 58.100 0.066 0.000 1.163 25 Y CB -0.605 37.907 38.460 0.088 0.000 0.988 25 Y HN 0.364 nan 8.280 nan 0.000 0.518 26 W N -0.008 121.409 121.300 0.195 0.000 2.388 26 W HA -0.162 4.497 4.660 -0.002 0.000 0.294 26 W C 1.900 178.533 176.519 0.189 0.000 1.212 26 W CA 1.785 59.264 57.345 0.224 0.000 1.271 26 W CB -0.297 29.252 29.460 0.149 0.000 1.126 26 W HN -0.128 nan 8.180 nan 0.000 0.535 27 V N -0.132 119.911 119.914 0.215 0.000 2.358 27 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 27 V C 2.023 178.132 176.094 0.024 0.000 1.047 27 V CA 2.143 64.487 62.300 0.074 0.000 1.035 27 V CB -1.220 30.607 31.823 0.006 0.000 0.658 27 V HN 0.205 nan 8.190 nan 0.000 0.452 28 H N -1.333 117.742 119.070 0.009 0.000 2.387 28 H HA -0.196 4.359 4.556 -0.002 0.000 0.299 28 H C 2.170 177.447 175.328 -0.085 0.000 1.090 28 H CA 1.724 57.756 56.048 -0.028 0.000 1.332 28 H CB -0.088 29.728 29.762 0.091 0.000 1.386 28 H HN 0.506 nan 8.280 nan 0.000 0.516 29 F N 1.966 121.868 119.950 -0.080 0.000 2.075 29 F HA -0.195 4.331 4.527 -0.001 0.000 0.297 29 F C 2.311 177.937 175.800 -0.290 0.000 1.113 29 F CA 1.233 59.083 58.000 -0.250 0.000 1.218 29 F CB -0.263 38.419 39.000 -0.531 0.000 0.984 29 F HN -0.142 nan 8.300 nan 0.000 0.472 30 R N 0.489 120.459 120.500 -0.883 0.000 2.083 30 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 30 R C 2.245 178.169 176.300 -0.626 0.000 1.137 30 R CA 1.251 56.834 56.100 -0.862 0.000 0.951 30 R CB -1.418 28.613 30.300 -0.448 0.000 0.851 30 R HN 0.343 nan 8.270 nan 0.000 0.434 31 L N 1.527 122.415 121.223 -0.558 0.000 1.989 31 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 31 L C 2.336 178.481 176.870 -1.209 0.000 1.071 31 L CA 1.767 56.080 54.840 -0.879 0.000 0.749 31 L CB -0.997 40.570 42.059 -0.821 0.000 0.890 31 L HN 0.215 nan 8.230 nan 0.000 0.431 32 Q N -1.274 118.083 119.800 -0.739 0.000 2.170 32 Q HA -0.254 4.085 4.340 -0.001 0.000 0.203 32 Q C 2.077 177.967 176.000 -0.183 0.000 0.976 32 Q CA 1.516 57.155 55.803 -0.273 0.000 0.858 32 Q CB -0.061 28.685 28.738 0.012 0.000 0.907 32 Q HN 0.401 nan 8.270 nan 0.000 0.433 33 E N 1.128 121.126 120.200 -0.338 0.000 2.072 33 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 33 E C 1.321 177.804 176.600 -0.196 0.000 0.985 33 E CA 1.441 57.683 56.400 -0.265 0.000 0.801 33 E CB -0.129 29.290 29.700 -0.468 0.000 0.750 33 E HN 0.266 nan 8.360 nan 0.000 0.452 34 D N -1.292 118.929 120.400 -0.298 0.000 2.269 34 D HA -0.139 4.501 4.640 -0.001 0.000 0.208 34 D C 0.895 177.186 176.300 -0.016 0.000 0.963 34 D CA 0.767 54.654 54.000 -0.189 0.000 0.864 34 D CB -0.065 40.582 40.800 -0.255 0.000 0.936 34 D HN 0.288 nan 8.370 nan 0.000 0.505 35 W N 0.159 121.439 121.300 -0.034 0.000 2.905 35 W HA 0.356 5.015 4.660 -0.001 0.000 0.251 35 W C 1.701 178.216 176.519 -0.008 0.000 1.305 35 W CA 0.953 58.291 57.345 -0.011 0.000 1.465 35 W CB -0.501 28.962 29.460 0.005 0.000 1.122 35 W HN 0.193 nan 8.180 nan 0.000 0.659 36 G N 0.400 109.300 108.800 0.166 0.000 2.141 36 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.242 36 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.242 36 G C 0.163 175.123 174.900 0.099 0.000 0.982 36 G CA -0.124 45.036 45.100 0.100 0.000 0.662 36 G HN 0.195 nan 8.290 nan 0.000 0.527 37 L N 0.757 122.065 121.223 0.141 0.000 2.719 37 L HA 0.528 4.867 4.340 -0.001 0.000 0.236 37 L C 2.122 179.045 176.870 0.088 0.000 1.285 37 L CA 0.017 54.933 54.840 0.126 0.000 1.222 37 L CB 0.159 42.349 42.059 0.218 0.000 1.493 37 L HN 0.246 nan 8.230 nan 0.000 0.415 38 A N 1.340 124.192 122.820 0.055 0.000 1.917 38 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 38 A C 2.308 179.926 177.584 0.057 0.000 1.182 38 A CA 1.684 53.751 52.037 0.050 0.000 0.633 38 A CB -0.152 18.868 19.000 0.034 0.000 0.819 38 A HN 0.584 nan 8.150 nan 0.000 0.448 39 K N -1.240 119.181 120.400 0.036 0.000 2.148 39 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 39 K C 2.116 178.751 176.600 0.059 0.000 1.050 39 K CA 1.462 57.766 56.287 0.027 0.000 0.942 39 K CB -0.249 32.247 32.500 -0.007 0.000 0.724 39 K HN 0.651 nan 8.250 nan 0.000 0.446 40 M N 0.663 120.315 119.600 0.086 0.000 2.200 40 M HA -0.070 4.409 4.480 -0.001 0.000 0.265 40 M C 2.150 178.544 176.300 0.155 0.000 1.066 40 M CA 1.304 56.697 55.300 0.154 0.000 1.127 40 M CB -0.022 32.708 32.600 0.216 0.000 1.379 40 M HN 0.150 nan 8.290 nan 0.000 0.420 41 A N 0.946 123.852 122.820 0.143 0.000 1.902 41 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 41 A C 2.041 179.741 177.584 0.194 0.000 1.181 41 A CA 1.963 54.124 52.037 0.206 0.000 0.623 41 A CB -0.604 18.500 19.000 0.174 0.000 0.818 41 A HN 0.591 nan 8.150 nan 0.000 0.443 42 K N -0.556 119.892 120.400 0.081 0.000 2.147 42 K HA -0.167 4.152 4.320 -0.001 0.000 0.205 42 K C 2.116 178.650 176.600 -0.110 0.000 1.049 42 K CA 1.523 57.778 56.287 -0.054 0.000 0.936 42 K CB -0.084 32.395 32.500 -0.035 0.000 0.722 42 K HN 0.305 nan 8.250 nan 0.000 0.446 43 K N 1.107 121.483 120.400 -0.040 0.000 2.057 43 K HA -0.019 4.300 4.320 -0.001 0.000 0.206 43 K C 1.996 178.516 176.600 -0.133 0.000 1.050 43 K CA 1.544 57.780 56.287 -0.085 0.000 0.935 43 K CB -0.289 32.225 32.500 0.024 0.000 0.715 43 K HN -0.087 nan 8.250 nan 0.000 0.439 44 S N 0.283 115.966 115.700 -0.029 0.000 2.368 44 S HA -0.092 4.377 4.470 -0.001 0.000 0.225 44 S C 1.949 176.445 174.600 -0.173 0.000 1.030 44 S CA 1.180 59.377 58.200 -0.005 0.000 0.999 44 S CB -0.246 63.071 63.200 0.196 0.000 0.844 44 S HN 0.316 nan 8.310 nan 0.000 0.459 45 R N 0.846 121.125 120.500 -0.368 0.000 2.081 45 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 45 R C 2.276 178.373 176.300 -0.339 0.000 1.131 45 R CA 1.463 57.157 56.100 -0.676 0.000 0.960 45 R CB -0.165 29.428 30.300 -1.179 0.000 0.856 45 R HN 0.488 nan 8.270 nan 0.000 0.436 46 E N 0.063 120.087 120.200 -0.292 0.000 2.051 46 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 46 E C 1.904 178.348 176.600 -0.260 0.000 0.991 46 E CA 1.534 57.796 56.400 -0.230 0.000 0.799 46 E CB 0.013 29.581 29.700 -0.219 0.000 0.748 46 E HN 0.423 nan 8.360 nan 0.000 0.449 47 E N 0.320 120.278 120.200 -0.404 0.000 2.110 47 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 47 E C 2.143 178.449 176.600 -0.490 0.000 0.988 47 E CA 1.037 57.050 56.400 -0.645 0.000 0.804 47 E CB -0.108 28.861 29.700 -1.218 0.000 0.745 47 E HN 0.033 nan 8.360 nan 0.000 0.458 48 S N 0.593 116.143 115.700 -0.251 0.000 2.368 48 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 48 S C 1.949 176.604 174.600 0.092 0.000 1.030 48 S CA 0.805 59.078 58.200 0.121 0.000 0.999 48 S CB -0.140 63.300 63.200 0.399 0.000 0.844 48 S HN 0.191 nan 8.310 nan 0.000 0.459 49 I N 0.980 121.573 120.570 0.039 0.000 2.493 49 I HA -0.089 4.080 4.170 -0.001 0.000 0.254 49 I C 2.535 178.606 176.117 -0.076 0.000 1.160 49 I CA 0.997 62.302 61.300 0.008 0.000 1.445 49 I CB -0.312 37.693 38.000 0.007 0.000 1.086 49 I HN 0.411 nan 8.210 nan 0.000 0.433 50 E N 0.635 120.754 120.200 -0.134 0.000 2.047 50 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 50 E C 2.043 178.421 176.600 -0.370 0.000 0.987 50 E CA 0.855 57.117 56.400 -0.230 0.000 0.799 50 E CB 0.109 29.703 29.700 -0.176 0.000 0.752 50 E HN 0.350 nan 8.360 nan 0.000 0.449 51 E N 0.376 120.473 120.200 -0.171 0.000 2.153 51 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 51 E C 2.001 178.604 176.600 0.004 0.000 0.988 51 E CA 0.958 57.343 56.400 -0.025 0.000 0.811 51 E CB -0.191 29.634 29.700 0.208 0.000 0.746 51 E HN 0.367 nan 8.360 nan 0.000 0.466 52 M N -0.104 119.490 119.600 -0.009 0.000 2.108 52 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 52 M C 2.317 178.608 176.300 -0.015 0.000 1.066 52 M CA 1.773 57.073 55.300 -0.001 0.000 1.107 52 M CB -0.529 32.060 32.600 -0.018 0.000 1.356 52 M HN 0.149 nan 8.290 nan 0.000 0.406 53 G N -0.898 107.861 108.800 -0.070 0.000 2.418 53 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 53 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 53 G C 1.085 176.004 174.900 0.031 0.000 1.158 53 G CA 0.973 46.042 45.100 -0.052 0.000 0.771 53 G HN 0.536 nan 8.290 nan 0.000 0.545 54 H N 0.507 119.584 119.070 0.011 0.000 2.321 54 H HA 0.018 4.573 4.556 -0.001 0.000 0.300 54 H C 3.032 178.357 175.328 -0.005 0.000 1.087 54 H CA 0.657 56.701 56.048 -0.007 0.000 1.319 54 H CB 0.068 29.846 29.762 0.027 0.000 1.379 54 H HN 0.424 nan 8.280 nan 0.000 0.501 55 A N 1.059 123.975 122.820 0.158 0.000 1.892 55 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 55 A C 2.032 179.650 177.584 0.056 0.000 1.188 55 A CA 2.188 54.284 52.037 0.099 0.000 0.631 55 A CB -0.640 18.412 19.000 0.086 0.000 0.822 55 A HN 0.486 nan 8.150 nan 0.000 0.447 56 D N -0.657 119.766 120.400 0.039 0.000 2.104 56 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 56 D C 1.963 178.269 176.300 0.010 0.000 0.994 56 D CA 1.836 55.847 54.000 0.018 0.000 0.830 56 D CB -0.198 40.605 40.800 0.005 0.000 0.959 56 D HN 0.495 nan 8.370 nan 0.000 0.452 57 K N -0.080 120.326 120.400 0.011 0.000 2.063 57 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 57 K C 2.297 178.876 176.600 -0.035 0.000 1.048 57 K CA 1.304 57.581 56.287 -0.017 0.000 0.928 57 K CB -0.236 32.255 32.500 -0.016 0.000 0.713 57 K HN 0.266 nan 8.250 nan 0.000 0.442 58 I N 0.806 121.358 120.570 -0.030 0.000 2.315 58 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 58 I C 2.189 178.308 176.117 0.004 0.000 1.117 58 I CA 0.928 62.203 61.300 -0.040 0.000 1.404 58 I CB -0.126 37.858 38.000 -0.027 0.000 1.071 58 I HN 0.193 nan 8.210 nan 0.000 0.419 59 I N 0.794 121.376 120.570 0.021 0.000 2.286 59 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 59 I C 2.778 178.913 176.117 0.031 0.000 1.115 59 I CA 1.269 62.588 61.300 0.032 0.000 1.392 59 I CB -0.424 37.595 38.000 0.032 0.000 1.065 59 I HN 0.171 nan 8.210 nan 0.000 0.418 60 A N 0.729 123.561 122.820 0.019 0.000 1.930 60 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 60 A C 2.328 179.946 177.584 0.056 0.000 1.175 60 A CA 1.717 53.769 52.037 0.025 0.000 0.627 60 A CB -0.466 18.531 19.000 -0.004 0.000 0.815 60 A HN 0.275 nan 8.150 nan 0.000 0.443 61 R N 0.267 120.789 120.500 0.038 0.000 2.092 61 R HA 0.034 4.374 4.340 -0.001 0.000 0.231 61 R C 1.718 178.091 176.300 0.122 0.000 1.119 61 R CA 1.569 57.719 56.100 0.083 0.000 0.970 61 R CB -0.751 29.555 30.300 0.010 0.000 0.864 61 R HN 0.559 nan 8.270 nan 0.000 0.440 62 I N 0.060 120.672 120.570 0.070 0.000 2.179 62 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 62 I C 2.015 178.146 176.117 0.023 0.000 1.088 62 I CA 1.267 62.598 61.300 0.051 0.000 1.357 62 I CB -0.246 37.781 38.000 0.045 0.000 1.051 62 I HN 0.169 nan 8.210 nan 0.000 0.409 63 L N -0.372 120.873 121.223 0.037 0.000 2.046 63 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 63 L C 2.590 179.485 176.870 0.043 0.000 1.077 63 L CA 1.322 56.170 54.840 0.013 0.000 0.747 63 L CB -0.636 41.446 42.059 0.037 0.000 0.896 63 L HN 0.229 nan 8.230 nan 0.000 0.432 64 F N 0.815 120.744 119.950 -0.036 0.000 2.134 64 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 64 F C 1.935 177.718 175.800 -0.028 0.000 1.097 64 F CA 1.393 59.375 58.000 -0.029 0.000 1.264 64 F CB -0.213 38.773 39.000 -0.024 0.000 1.001 64 F HN -0.101 nan 8.300 nan 0.000 0.479 65 L N 0.466 121.582 121.223 -0.177 0.000 2.650 65 L HA 0.001 4.340 4.340 -0.001 0.000 0.235 65 L C 0.454 177.202 176.870 -0.203 0.000 1.149 65 L CA 0.647 55.337 54.840 -0.248 0.000 0.887 65 L CB -0.976 41.049 42.059 -0.057 0.000 1.021 65 L HN 0.228 nan 8.230 nan 0.000 0.441 66 E N -0.603 119.477 120.200 -0.200 0.000 2.637 66 E HA -0.178 4.171 4.350 -0.001 0.000 0.265 66 E C 0.729 177.175 176.600 -0.257 0.000 1.073 66 E CA 0.275 56.555 56.400 -0.201 0.000 0.778 66 E CB -1.414 28.182 29.700 -0.175 0.000 1.362 66 E HN 0.658 nan 8.360 nan 0.000 0.413 67 G N -0.658 108.005 108.800 -0.228 0.000 2.557 67 G HA2 0.484 4.443 3.960 -0.001 0.000 0.302 67 G HA3 0.484 4.443 3.960 -0.001 0.000 0.302 67 G C -0.640 174.010 174.900 -0.416 0.000 1.311 67 G CA -0.562 44.395 45.100 -0.237 0.000 1.030 67 G HN 0.207 nan 8.290 nan 0.000 0.509 68 H N 0.848 119.931 119.070 0.021 0.000 2.646 68 H HA 0.307 4.862 4.556 -0.001 0.000 0.328 68 H C -2.113 173.231 175.328 0.027 0.000 0.998 68 H CA -1.176 54.884 56.048 0.020 0.000 1.225 68 H CB 1.886 31.656 29.762 0.013 0.000 1.457 68 H HN 0.306 nan 8.280 nan 0.000 0.505 69 P HA -0.019 nan 4.420 nan 0.000 0.271 69 P C -0.058 177.293 177.300 0.086 0.000 1.220 69 P CA -0.175 62.976 63.100 0.086 0.000 0.768 69 P CB 0.982 32.722 31.700 0.066 0.000 0.848 70 N N 3.627 122.371 118.700 0.073 0.000 2.569 70 N HA 0.187 4.926 4.740 -0.001 0.000 0.254 70 N C 0.051 175.590 175.510 0.048 0.000 1.004 70 N CA -0.532 52.552 53.050 0.057 0.000 0.904 70 N CB 0.120 38.638 38.487 0.052 0.000 1.165 70 N HN 0.254 nan 8.380 nan 0.000 0.513 71 L N 1.921 123.167 121.223 0.039 0.000 2.928 71 L HA 0.303 4.642 4.340 -0.001 0.000 0.246 71 L C 1.381 178.265 176.870 0.023 0.000 1.239 71 L CA -0.171 54.690 54.840 0.034 0.000 1.035 71 L CB 0.232 42.308 42.059 0.029 0.000 1.360 71 L HN 0.420 nan 8.230 nan 0.000 0.529 72 Q N 1.687 121.500 119.800 0.021 0.000 2.230 72 Q HA 0.037 4.377 4.340 -0.001 0.000 0.202 72 Q C 0.125 176.133 176.000 0.012 0.000 0.963 72 Q CA 1.411 57.222 55.803 0.013 0.000 0.866 72 Q CB 0.409 29.153 28.738 0.009 0.000 0.931 72 Q HN 0.436 nan 8.270 nan 0.000 0.452 73 K N -0.654 119.756 120.400 0.017 0.000 2.480 73 K HA 0.522 4.842 4.320 -0.001 0.000 0.258 73 K C -1.198 175.415 176.600 0.021 0.000 0.990 73 K CA -0.787 55.509 56.287 0.015 0.000 0.857 73 K CB 1.947 34.454 32.500 0.012 0.000 1.384 73 K HN -0.044 nan 8.250 nan 0.000 0.446 74 L N 0.770 122.003 121.223 0.017 0.000 2.323 74 L HA 0.437 4.777 4.340 -0.001 0.000 0.265 74 L C -0.273 176.606 176.870 0.016 0.000 1.012 74 L CA -1.221 53.631 54.840 0.020 0.000 0.820 74 L CB 1.630 43.697 42.059 0.015 0.000 1.334 74 L HN 0.548 nan 8.230 nan 0.000 0.427 75 D N 0.714 121.125 120.400 0.017 0.000 2.398 75 D HA 0.234 4.873 4.640 -0.001 0.000 0.247 75 D C -2.248 174.054 176.300 0.003 0.000 1.227 75 D CA -0.994 53.013 54.000 0.011 0.000 0.980 75 D CB 0.396 41.204 40.800 0.013 0.000 1.106 75 D HN 0.223 nan 8.370 nan 0.000 0.493 76 P HA 0.062 nan 4.420 nan 0.000 0.264 76 P C -0.285 177.009 177.300 -0.011 0.000 1.193 76 P CA 0.212 63.310 63.100 -0.003 0.000 0.763 76 P CB 0.452 32.152 31.700 -0.000 0.000 0.810 77 L N 4.443 125.657 121.223 -0.015 0.000 2.436 77 L HA 0.319 4.658 4.340 -0.001 0.000 0.265 77 L C 1.069 177.924 176.870 -0.024 0.000 1.168 77 L CA -0.057 54.763 54.840 -0.034 0.000 0.815 77 L CB 0.481 42.519 42.059 -0.036 0.000 1.109 77 L HN 0.271 nan 8.230 nan 0.000 0.462 78 R N 3.145 123.622 120.500 -0.038 0.000 2.415 78 R HA 0.417 4.757 4.340 -0.001 0.000 0.292 78 R C -1.256 175.078 176.300 0.056 0.000 1.295 78 R CA -0.516 55.590 56.100 0.010 0.000 1.137 78 R CB 0.873 31.183 30.300 0.015 0.000 1.135 78 R HN 0.350 nan 8.270 nan 0.000 0.560 79 I N 2.479 123.103 120.570 0.089 0.000 2.297 79 I HA 0.235 4.404 4.170 -0.001 0.000 0.291 79 I C 1.197 177.471 176.117 0.260 0.000 1.033 79 I CA -0.497 60.928 61.300 0.208 0.000 1.253 79 I CB 0.680 38.746 38.000 0.111 0.000 1.396 79 I HN 0.548 nan 8.210 nan 0.000 0.476 80 G N 4.951 113.972 108.800 0.367 0.000 2.544 80 G HA2 0.198 4.158 3.960 -0.001 0.000 0.242 80 G HA3 0.198 4.158 3.960 -0.001 0.000 0.242 80 G C 0.400 175.437 174.900 0.227 0.000 1.247 80 G CA -0.312 44.887 45.100 0.164 0.000 0.840 80 G HN 0.727 nan 8.290 nan 0.000 0.578 81 E N 0.153 120.450 120.200 0.162 0.000 2.465 81 E HA 0.271 4.620 4.350 -0.001 0.000 0.195 81 E C 0.898 177.551 176.600 0.088 0.000 1.028 81 E CA 0.042 56.567 56.400 0.208 0.000 0.899 81 E CB 0.771 30.535 29.700 0.107 0.000 1.032 81 E HN 0.562 nan 8.360 nan 0.000 0.468 82 G N 0.556 109.340 108.800 -0.027 0.000 2.623 82 G HA2 0.214 4.173 3.960 -0.001 0.000 0.290 82 G HA3 0.214 4.173 3.960 -0.001 0.000 0.290 82 G C -2.657 172.071 174.900 -0.286 0.000 1.437 82 G CA -1.053 43.758 45.100 -0.482 0.000 0.798 82 G HN -0.306 nan 8.290 nan 0.000 0.488 83 P HA -0.173 nan 4.420 nan 0.000 0.213 83 P C 1.882 179.117 177.300 -0.107 0.000 1.176 83 P CA 1.455 64.573 63.100 0.030 0.000 0.919 83 P CB 0.177 31.993 31.700 0.192 0.000 0.791 84 R N -0.241 120.048 120.500 -0.352 0.000 2.096 84 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 84 R C 2.063 178.134 176.300 -0.382 0.000 1.127 84 R CA 1.620 57.284 56.100 -0.726 0.000 0.968 84 R CB -0.404 29.246 30.300 -1.083 0.000 0.861 84 R HN 0.084 nan 8.270 nan 0.000 0.440 85 E N -0.502 119.557 120.200 -0.236 0.000 2.110 85 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 85 E C 1.962 178.494 176.600 -0.113 0.000 0.988 85 E CA 2.026 58.344 56.400 -0.137 0.000 0.804 85 E CB -0.345 29.313 29.700 -0.069 0.000 0.745 85 E HN 0.561 nan 8.360 nan 0.000 0.458 86 T N -0.865 113.593 114.554 -0.159 0.000 2.788 86 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 86 T C 1.957 176.563 174.700 -0.157 0.000 1.044 86 T CA 0.924 62.807 62.100 -0.363 0.000 1.139 86 T CB -0.421 68.059 68.868 -0.647 0.000 0.867 86 T HN 0.070 nan 8.240 nan 0.000 0.454 87 L N 0.479 121.630 121.223 -0.119 0.000 2.046 87 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 87 L C 3.250 180.087 176.870 -0.055 0.000 1.077 87 L CA 1.380 56.181 54.840 -0.065 0.000 0.747 87 L CB -0.541 41.423 42.059 -0.158 0.000 0.896 87 L HN 0.225 nan 8.230 nan 0.000 0.432 88 E N -0.280 119.863 120.200 -0.096 0.000 2.051 88 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 88 E C 2.350 178.944 176.600 -0.010 0.000 0.991 88 E CA 1.479 57.842 56.400 -0.062 0.000 0.799 88 E CB -0.486 29.165 29.700 -0.083 0.000 0.748 88 E HN 0.529 nan 8.360 nan 0.000 0.449 89 C N 1.485 120.796 119.300 0.019 0.000 2.429 89 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 89 C C 2.261 177.285 174.990 0.057 0.000 1.262 89 C CA 0.542 59.599 59.018 0.065 0.000 1.733 89 C CB -0.766 27.066 27.740 0.154 0.000 2.010 89 C HN 0.405 nan 8.230 nan 0.000 0.483 90 D N 0.579 121.033 120.400 0.091 0.000 2.117 90 D HA -0.106 4.533 4.640 -0.001 0.000 0.197 90 D C 1.929 178.248 176.300 0.033 0.000 0.987 90 D CA 0.923 54.954 54.000 0.051 0.000 0.829 90 D CB -0.545 40.377 40.800 0.203 0.000 0.961 90 D HN 0.346 nan 8.370 nan 0.000 0.460 91 L N 1.087 122.316 121.223 0.010 0.000 2.083 91 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 91 L C 2.141 178.922 176.870 -0.148 0.000 1.083 91 L CA 1.650 56.436 54.840 -0.090 0.000 0.752 91 L CB -0.709 41.297 42.059 -0.090 0.000 0.899 91 L HN -0.048 nan 8.230 nan 0.000 0.433 92 A N -0.529 122.274 122.820 -0.029 0.000 1.902 92 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 92 A C 2.332 179.928 177.584 0.021 0.000 1.181 92 A CA 1.530 53.588 52.037 0.034 0.000 0.623 92 A CB -1.556 17.468 19.000 0.040 0.000 0.818 92 A HN 0.525 nan 8.150 nan 0.000 0.443 93 G N -0.648 108.147 108.800 -0.010 0.000 2.422 93 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.218 93 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.218 93 G C 1.379 176.281 174.900 0.004 0.000 1.140 93 G CA 0.874 45.965 45.100 -0.015 0.000 0.775 93 G HN 0.512 nan 8.290 nan 0.000 0.545 94 E N 0.578 120.777 120.200 -0.001 0.000 2.072 94 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 94 E C 2.044 178.659 176.600 0.026 0.000 0.985 94 E CA 0.876 57.293 56.400 0.029 0.000 0.801 94 E CB -0.451 29.257 29.700 0.014 0.000 0.750 94 E HN 0.670 nan 8.360 nan 0.000 0.452 95 H N 0.611 119.702 119.070 0.034 0.000 2.353 95 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 95 H C 1.733 177.044 175.328 -0.028 0.000 1.090 95 H CA 1.069 57.123 56.048 0.010 0.000 1.327 95 H CB 0.245 30.015 29.762 0.014 0.000 1.383 95 H HN 0.077 nan 8.280 nan 0.000 0.508 96 D N 0.355 120.806 120.400 0.085 0.000 2.117 96 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 96 D C 2.309 178.551 176.300 -0.096 0.000 0.987 96 D CA 1.123 55.124 54.000 0.002 0.000 0.829 96 D CB -0.445 40.353 40.800 -0.003 0.000 0.961 96 D HN 0.404 nan 8.370 nan 0.000 0.460 97 A N 0.777 123.503 122.820 -0.158 0.000 1.877 97 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 97 A C 2.409 179.607 177.584 -0.644 0.000 1.186 97 A CA 0.950 52.703 52.037 -0.474 0.000 0.620 97 A CB -0.874 17.912 19.000 -0.356 0.000 0.822 97 A HN 0.199 nan 8.150 nan 0.000 0.443 98 L N -0.608 120.484 121.223 -0.218 0.000 2.042 98 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 98 L C 2.666 179.514 176.870 -0.037 0.000 1.076 98 L CA 2.027 56.847 54.840 -0.034 0.000 0.749 98 L CB -0.398 41.719 42.059 0.097 0.000 0.893 98 L HN 0.508 nan 8.230 nan 0.000 0.432 99 K N 0.287 120.659 120.400 -0.047 0.000 2.009 99 K HA -0.265 4.054 4.320 -0.001 0.000 0.210 99 K C 2.166 178.738 176.600 -0.046 0.000 1.049 99 K CA 1.795 58.064 56.287 -0.030 0.000 0.929 99 K CB -0.212 32.276 32.500 -0.020 0.000 0.714 99 K HN 0.098 nan 8.250 nan 0.000 0.440 100 L N 0.586 121.750 121.223 -0.099 0.000 2.046 100 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 100 L C 1.980 178.839 176.870 -0.018 0.000 1.077 100 L CA 1.689 56.499 54.840 -0.050 0.000 0.747 100 L CB -0.666 41.350 42.059 -0.072 0.000 0.896 100 L HN 0.226 nan 8.230 nan 0.000 0.432 101 Y N 0.206 120.483 120.300 -0.038 0.000 2.242 101 Y HA -0.085 4.464 4.550 -0.001 0.000 0.291 101 Y C 2.738 178.501 175.900 -0.228 0.000 1.137 101 Y CA 1.100 59.138 58.100 -0.104 0.000 1.181 101 Y CB -0.866 37.656 38.460 0.103 0.000 0.989 101 Y HN 0.213 nan 8.280 nan 0.000 0.527 102 R N 0.031 120.550 120.500 0.031 0.000 2.120 102 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 102 R C 2.163 178.380 176.300 -0.138 0.000 1.123 102 R CA 1.429 57.509 56.100 -0.034 0.000 0.975 102 R CB -0.241 30.060 30.300 0.001 0.000 0.866 102 R HN 0.440 nan 8.270 nan 0.000 0.446 103 E N 0.585 120.681 120.200 -0.172 0.000 2.028 103 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 103 E C 2.024 178.259 176.600 -0.609 0.000 0.984 103 E CA 1.005 57.272 56.400 -0.221 0.000 0.800 103 E CB -0.019 29.641 29.700 -0.066 0.000 0.758 103 E HN 0.334 nan 8.360 nan 0.000 0.448 104 A N 1.973 124.166 122.820 -1.045 0.000 1.908 104 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 104 A C 2.197 179.133 177.584 -1.079 0.000 1.181 104 A CA 1.563 52.484 52.037 -1.860 0.000 0.627 104 A CB -0.650 17.157 19.000 -1.989 0.000 0.818 104 A HN 0.144 nan 8.150 nan 0.000 0.445 105 R N 0.102 120.144 120.500 -0.763 0.000 2.083 105 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 105 R C 1.431 177.622 176.300 -0.182 0.000 1.137 105 R CA 2.248 58.175 56.100 -0.288 0.000 0.951 105 R CB -0.864 29.375 30.300 -0.101 0.000 0.851 105 R HN 0.498 nan 8.270 nan 0.000 0.434 106 D N -0.435 119.857 120.400 -0.179 0.000 2.123 106 D HA -0.205 4.434 4.640 -0.001 0.000 0.196 106 D C 1.740 177.991 176.300 -0.081 0.000 0.992 106 D CA 1.251 55.193 54.000 -0.096 0.000 0.833 106 D CB -0.531 40.234 40.800 -0.059 0.000 0.954 106 D HN 0.297 nan 8.370 nan 0.000 0.455 107 Y N 1.122 121.291 120.300 -0.218 0.000 2.224 107 Y HA -0.239 4.310 4.550 -0.001 0.000 0.289 107 Y C 2.430 178.300 175.900 -0.049 0.000 1.146 107 Y CA 0.971 59.009 58.100 -0.103 0.000 1.182 107 Y CB -0.427 37.998 38.460 -0.057 0.000 0.983 107 Y HN 0.005 nan 8.280 nan 0.000 0.524 108 C N 0.009 119.238 119.300 -0.118 0.000 2.429 108 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 108 C C 3.045 177.960 174.990 -0.125 0.000 1.262 108 C CA 1.115 60.090 59.018 -0.072 0.000 1.733 108 C CB -1.746 26.047 27.740 0.089 0.000 2.010 108 C HN 0.733 nan 8.230 nan 0.000 0.483 109 A N 0.424 123.181 122.820 -0.105 0.000 1.858 109 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 109 A C 2.132 179.643 177.584 -0.122 0.000 1.190 109 A CA 1.973 53.960 52.037 -0.084 0.000 0.617 109 A CB -0.790 18.175 19.000 -0.059 0.000 0.827 109 A HN 0.719 nan 8.150 nan 0.000 0.443 110 E N -0.326 119.771 120.200 -0.172 0.000 2.085 110 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 110 E C 1.572 178.037 176.600 -0.224 0.000 0.994 110 E CA 1.661 57.954 56.400 -0.180 0.000 0.801 110 E CB -0.146 29.446 29.700 -0.181 0.000 0.743 110 E HN 0.281 nan 8.360 nan 0.000 0.453 111 V N -0.048 119.646 119.914 -0.367 0.000 3.217 111 V HA 0.043 4.163 4.120 -0.001 0.000 0.264 111 V C 1.487 177.498 176.094 -0.138 0.000 1.135 111 V CA 1.072 63.201 62.300 -0.286 0.000 1.142 111 V CB 0.001 31.567 31.823 -0.428 0.000 0.754 111 V HN 0.653 nan 8.190 nan 0.000 0.484 112 G N 0.905 109.637 108.800 -0.113 0.000 2.143 112 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.249 112 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.249 112 G C 0.149 175.033 174.900 -0.027 0.000 0.981 112 G CA 0.281 45.347 45.100 -0.056 0.000 0.665 112 G HN 0.523 nan 8.290 nan 0.000 0.528 113 D N 1.297 121.684 120.400 -0.022 0.000 2.508 113 D HA 0.300 4.939 4.640 -0.001 0.000 0.224 113 D C 1.984 178.302 176.300 0.030 0.000 1.171 113 D CA -0.736 53.278 54.000 0.023 0.000 1.006 113 D CB -0.256 40.578 40.800 0.057 0.000 1.073 113 D HN 0.114 nan 8.370 nan 0.000 0.513 114 I N 2.730 123.311 120.570 0.020 0.000 2.118 114 I HA -0.282 3.888 4.170 -0.001 0.000 0.241 114 I C 2.397 178.524 176.117 0.017 0.000 1.070 114 I CA 0.786 62.094 61.300 0.014 0.000 1.327 114 I CB -1.091 36.914 38.000 0.008 0.000 1.034 114 I HN 0.252 nan 8.210 nan 0.000 0.405 115 V N 0.671 120.598 119.914 0.022 0.000 2.295 115 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 115 V C 2.626 178.718 176.094 -0.004 0.000 1.049 115 V CA 2.102 64.404 62.300 0.004 0.000 1.024 115 V CB -0.888 30.941 31.823 0.011 0.000 0.648 115 V HN 0.368 nan 8.190 nan 0.000 0.447 116 S N -0.787 114.934 115.700 0.035 0.000 2.399 116 S HA -0.226 4.243 4.470 -0.001 0.000 0.231 116 S C 2.006 176.656 174.600 0.082 0.000 1.022 116 S CA 1.646 59.865 58.200 0.032 0.000 0.983 116 S CB -0.300 62.979 63.200 0.131 0.000 0.803 116 S HN 0.600 nan 8.310 nan 0.000 0.480 117 K N 1.516 121.980 120.400 0.107 0.000 2.026 117 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 117 K C 1.517 178.165 176.600 0.079 0.000 1.048 117 K CA 1.389 57.755 56.287 0.131 0.000 0.929 117 K CB -0.197 32.336 32.500 0.056 0.000 0.713 117 K HN 0.192 nan 8.250 nan 0.000 0.439 118 N N 1.134 119.841 118.700 0.011 0.000 2.289 118 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 118 N C 1.859 177.322 175.510 -0.078 0.000 1.016 118 N CA 0.973 54.008 53.050 -0.024 0.000 0.872 118 N CB -0.157 38.310 38.487 -0.034 0.000 0.973 118 N HN 0.302 nan 8.380 nan 0.000 0.433 119 I N -0.106 120.376 120.570 -0.146 0.000 2.226 119 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 119 I C 1.488 177.389 176.117 -0.360 0.000 1.100 119 I CA 1.023 62.150 61.300 -0.289 0.000 1.374 119 I CB -0.227 37.524 38.000 -0.415 0.000 1.057 119 I HN -0.051 nan 8.210 nan 0.000 0.413 120 F N 1.092 120.944 119.950 -0.164 0.000 2.293 120 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 120 F C 2.497 178.198 175.800 -0.166 0.000 1.086 120 F CA 1.087 58.958 58.000 -0.216 0.000 1.375 120 F CB -0.483 38.431 39.000 -0.144 0.000 1.045 120 F HN 0.082 nan 8.300 nan 0.000 0.516 121 E N -0.878 119.350 120.200 0.047 0.000 2.152 121 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 121 E C 2.355 178.933 176.600 -0.037 0.000 0.983 121 E CA 1.211 57.621 56.400 0.016 0.000 0.818 121 E CB -0.305 29.401 29.700 0.010 0.000 0.758 121 E HN 0.277 nan 8.360 nan 0.000 0.467 122 S N 0.867 116.513 115.700 -0.090 0.000 2.368 122 S HA -0.075 4.395 4.470 -0.001 0.000 0.224 122 S C 2.085 176.577 174.600 -0.179 0.000 1.029 122 S CA 0.568 58.697 58.200 -0.119 0.000 0.988 122 S CB -0.105 63.012 63.200 -0.138 0.000 0.838 122 S HN 0.142 nan 8.310 nan 0.000 0.462 123 L N 0.893 121.943 121.223 -0.289 0.000 2.046 123 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 123 L C 2.449 179.234 176.870 -0.142 0.000 1.077 123 L CA 1.287 55.876 54.840 -0.419 0.000 0.747 123 L CB -0.558 41.026 42.059 -0.791 0.000 0.896 123 L HN 0.358 nan 8.230 nan 0.000 0.432 124 I N -0.468 120.091 120.570 -0.018 0.000 2.208 124 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 124 I C 2.508 178.660 176.117 0.058 0.000 1.097 124 I CA 1.666 63.039 61.300 0.122 0.000 1.363 124 I CB -0.509 37.561 38.000 0.117 0.000 1.051 124 I HN 0.291 nan 8.210 nan 0.000 0.413 125 T N 0.029 114.584 114.554 0.003 0.000 2.708 125 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 125 T C 1.507 176.189 174.700 -0.031 0.000 1.037 125 T CA 1.577 63.673 62.100 -0.006 0.000 1.146 125 T CB -0.313 68.543 68.868 -0.019 0.000 0.865 125 T HN 0.320 nan 8.240 nan 0.000 0.435 126 D N 0.812 121.169 120.400 -0.072 0.000 2.117 126 D HA -0.062 4.577 4.640 -0.001 0.000 0.197 126 D C 2.259 178.419 176.300 -0.233 0.000 0.987 126 D CA 0.987 54.902 54.000 -0.140 0.000 0.829 126 D CB -0.291 40.455 40.800 -0.089 0.000 0.961 126 D HN 0.291 nan 8.370 nan 0.000 0.460 127 E N 0.852 121.016 120.200 -0.060 0.000 2.110 127 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 127 E C 1.876 178.522 176.600 0.077 0.000 0.988 127 E CA 0.686 57.117 56.400 0.053 0.000 0.804 127 E CB -0.033 29.804 29.700 0.228 0.000 0.745 127 E HN 0.357 nan 8.360 nan 0.000 0.458 128 E N -0.828 119.412 120.200 0.067 0.000 2.204 128 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 128 E C 1.989 178.640 176.600 0.086 0.000 0.989 128 E CA 0.755 57.207 56.400 0.088 0.000 0.824 128 E CB -0.125 29.620 29.700 0.076 0.000 0.756 128 E HN 0.359 nan 8.360 nan 0.000 0.477 129 G N 0.295 109.114 108.800 0.033 0.000 2.404 129 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.215 129 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.215 129 G C 1.114 176.123 174.900 0.181 0.000 1.174 129 G CA 0.862 45.996 45.100 0.058 0.000 0.780 129 G HN 0.356 nan 8.290 nan 0.000 0.537 130 H N -0.571 118.585 119.070 0.144 0.000 2.353 130 H HA -0.031 4.524 4.556 -0.002 0.000 0.300 130 H C 2.781 178.239 175.328 0.218 0.000 1.090 130 H CA 0.626 56.785 56.048 0.187 0.000 1.327 130 H CB 0.161 30.029 29.762 0.176 0.000 1.383 130 H HN 0.206 nan 8.280 nan 0.000 0.508 131 V N 1.074 121.148 119.914 0.268 0.000 2.287 131 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 131 V C 2.187 178.374 176.094 0.156 0.000 1.053 131 V CA 2.102 64.496 62.300 0.156 0.000 1.027 131 V CB -0.400 31.488 31.823 0.108 0.000 0.646 131 V HN 0.492 nan 8.190 nan 0.000 0.447 132 D N -0.351 120.152 120.400 0.172 0.000 2.116 132 D HA -0.254 4.385 4.640 -0.001 0.000 0.193 132 D C 1.973 178.373 176.300 0.168 0.000 0.998 132 D CA 1.731 55.821 54.000 0.150 0.000 0.836 132 D CB -0.266 40.621 40.800 0.147 0.000 0.951 132 D HN 0.389 nan 8.370 nan 0.000 0.449 133 F N 0.826 120.836 119.950 0.100 0.000 2.075 133 F HA -0.104 4.423 4.527 -0.001 0.000 0.297 133 F C 2.213 178.070 175.800 0.095 0.000 1.113 133 F CA 1.339 59.398 58.000 0.099 0.000 1.218 133 F CB -0.504 38.563 39.000 0.112 0.000 0.984 133 F HN -0.012 nan 8.300 nan 0.000 0.472 134 L N 0.140 121.382 121.223 0.031 0.000 2.042 134 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 134 L C 2.415 179.216 176.870 -0.114 0.000 1.076 134 L CA 1.795 56.587 54.840 -0.080 0.000 0.749 134 L CB -0.829 41.280 42.059 0.083 0.000 0.893 134 L HN 0.230 nan 8.230 nan 0.000 0.432 135 E N -0.632 119.544 120.200 -0.040 0.000 2.110 135 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 135 E C 2.112 178.679 176.600 -0.054 0.000 0.988 135 E CA 1.660 58.044 56.400 -0.026 0.000 0.804 135 E CB -0.114 29.601 29.700 0.025 0.000 0.745 135 E HN 0.434 nan 8.360 nan 0.000 0.458 136 T N 1.050 115.556 114.554 -0.080 0.000 2.821 136 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 136 T C 1.788 176.424 174.700 -0.106 0.000 1.046 136 T CA 0.842 62.897 62.100 -0.075 0.000 1.139 136 T CB -0.025 68.807 68.868 -0.061 0.000 0.871 136 T HN 0.044 nan 8.240 nan 0.000 0.454 137 Q N 0.448 120.108 119.800 -0.233 0.000 2.119 137 Q HA 0.116 4.455 4.340 -0.001 0.000 0.201 137 Q C 2.377 178.333 176.000 -0.073 0.000 0.972 137 Q CA 0.985 56.705 55.803 -0.137 0.000 0.847 137 Q CB -0.440 28.123 28.738 -0.292 0.000 0.903 137 Q HN 0.540 nan 8.270 nan 0.000 0.433 138 I N 0.203 120.698 120.570 -0.125 0.000 2.252 138 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 138 I C 2.526 178.610 176.117 -0.054 0.000 1.102 138 I CA 1.047 62.262 61.300 -0.141 0.000 1.385 138 I CB -0.254 37.665 38.000 -0.136 0.000 1.064 138 I HN 0.122 nan 8.210 nan 0.000 0.414 139 S N 1.050 116.733 115.700 -0.027 0.000 2.368 139 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 139 S C 2.032 176.655 174.600 0.037 0.000 1.030 139 S CA 1.291 59.493 58.200 0.005 0.000 0.999 139 S CB -0.303 62.899 63.200 0.005 0.000 0.844 139 S HN 0.348 nan 8.310 nan 0.000 0.459 140 L N 0.461 121.720 121.223 0.061 0.000 2.141 140 L HA 0.097 4.436 4.340 -0.001 0.000 0.209 140 L C 1.981 178.949 176.870 0.164 0.000 1.094 140 L CA 1.730 56.642 54.840 0.120 0.000 0.763 140 L CB -1.008 41.155 42.059 0.173 0.000 0.908 140 L HN 0.498 nan 8.230 nan 0.000 0.437 141 Y N 0.415 120.663 120.300 -0.087 0.000 2.145 141 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 141 Y C 2.215 178.039 175.900 -0.125 0.000 1.145 141 Y CA 2.094 60.019 58.100 -0.292 0.000 1.148 141 Y CB -0.212 37.821 38.460 -0.712 0.000 0.981 141 Y HN 0.310 nan 8.280 nan 0.000 0.507 142 D N -0.379 120.119 120.400 0.163 0.000 2.144 142 D HA -0.155 4.484 4.640 -0.001 0.000 0.200 142 D C 2.239 178.564 176.300 0.042 0.000 0.978 142 D CA 1.260 55.323 54.000 0.105 0.000 0.833 142 D CB -0.376 40.460 40.800 0.059 0.000 0.961 142 D HN 0.383 nan 8.370 nan 0.000 0.470 143 R N 0.608 121.131 120.500 0.038 0.000 2.075 143 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 143 R C 2.310 178.616 176.300 0.010 0.000 1.126 143 R CA 0.818 56.932 56.100 0.024 0.000 0.963 143 R CB -0.222 30.096 30.300 0.030 0.000 0.858 143 R HN 0.149 nan 8.270 nan 0.000 0.435 144 L N -0.218 121.011 121.223 0.010 0.000 2.131 144 L HA 0.172 4.511 4.340 -0.001 0.000 0.206 144 L C 1.011 177.847 176.870 -0.056 0.000 1.087 144 L CA 0.654 55.488 54.840 -0.011 0.000 0.767 144 L CB -0.450 41.622 42.059 0.022 0.000 0.917 144 L HN 0.597 nan 8.230 nan 0.000 0.441 145 G N -1.244 107.490 108.800 -0.111 0.000 2.663 145 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 145 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 145 G C -2.356 172.372 174.900 -0.286 0.000 1.246 145 G CA -0.585 44.435 45.100 -0.133 0.000 0.795 145 G HN -0.088 nan 8.290 nan 0.000 0.627 146 P HA -0.196 nan 4.420 nan 0.000 0.217 146 P C 1.962 179.158 177.300 -0.173 0.000 1.162 146 P CA 2.314 65.258 63.100 -0.261 0.000 0.901 146 P CB 0.022 31.701 31.700 -0.035 0.000 0.793 147 Q N -1.322 118.419 119.800 -0.099 0.000 2.079 147 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 147 Q C 2.473 178.434 176.000 -0.065 0.000 0.974 147 Q CA 1.621 57.385 55.803 -0.064 0.000 0.840 147 Q CB -1.083 27.627 28.738 -0.047 0.000 0.898 147 Q HN 0.292 nan 8.270 nan 0.000 0.430 148 G N 0.503 109.259 108.800 -0.074 0.000 2.418 148 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 148 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 148 G C 1.192 176.051 174.900 -0.068 0.000 1.158 148 G CA 0.446 45.508 45.100 -0.063 0.000 0.771 148 G HN 0.307 nan 8.290 nan 0.000 0.545 149 F N 2.241 122.032 119.950 -0.266 0.000 2.146 149 F HA 0.124 4.650 4.527 -0.001 0.000 0.298 149 F C 2.795 178.505 175.800 -0.151 0.000 1.096 149 F CA 1.302 59.143 58.000 -0.266 0.000 1.275 149 F CB -0.109 38.545 39.000 -0.577 0.000 1.008 149 F HN 0.221 nan 8.300 nan 0.000 0.480 150 A N 0.210 123.040 122.820 0.016 0.000 1.902 150 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 150 A C 2.071 179.616 177.584 -0.066 0.000 1.181 150 A CA 1.670 53.715 52.037 0.013 0.000 0.623 150 A CB -1.211 17.806 19.000 0.028 0.000 0.818 150 A HN 0.473 nan 8.150 nan 0.000 0.443 151 L N -0.567 120.610 121.223 -0.077 0.000 2.017 151 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 151 L C 2.234 179.039 176.870 -0.109 0.000 1.073 151 L CA 2.197 56.993 54.840 -0.073 0.000 0.745 151 L CB -0.772 41.250 42.059 -0.061 0.000 0.894 151 L HN 0.362 nan 8.230 nan 0.000 0.432 152 L N -0.175 120.944 121.223 -0.172 0.000 2.187 152 L HA -0.164 4.175 4.340 -0.001 0.000 0.213 152 L C 1.644 178.381 176.870 -0.221 0.000 1.100 152 L CA 1.765 56.482 54.840 -0.204 0.000 0.765 152 L CB -0.735 41.156 42.059 -0.280 0.000 0.904 152 L HN 0.438 nan 8.230 nan 0.000 0.437 153 N N -0.353 118.188 118.700 -0.267 0.000 2.214 153 N HA 0.274 5.014 4.740 -0.001 0.000 0.214 153 N C 0.062 175.533 175.510 -0.065 0.000 1.132 153 N CA 0.553 53.490 53.050 -0.187 0.000 0.856 153 N CB 0.536 38.855 38.487 -0.280 0.000 1.020 153 N HN 0.351 nan 8.380 nan 0.000 0.509 154 A N 0.467 123.255 122.820 -0.052 0.000 2.282 154 A HA 0.807 5.126 4.320 -0.001 0.000 0.319 154 A C -0.190 177.389 177.584 -0.008 0.000 1.121 154 A CA -0.498 51.534 52.037 -0.008 0.000 0.836 154 A CB 0.984 19.982 19.000 -0.003 0.000 1.146 154 A HN 0.138 nan 8.150 nan 0.000 0.494 155 A N 1.646 124.471 122.820 0.007 0.000 2.317 155 A HA 0.747 5.066 4.320 -0.001 0.000 0.327 155 A C -2.468 175.118 177.584 0.004 0.000 1.178 155 A CA -1.489 50.551 52.037 0.004 0.000 0.817 155 A CB -0.170 18.837 19.000 0.011 0.000 1.189 155 A HN 0.654 nan 8.150 nan 0.000 0.489 156 P HA 0.206 nan 4.420 nan 0.000 0.272 156 P C 0.978 178.281 177.300 0.004 0.000 1.240 156 P CA -0.337 62.763 63.100 0.000 0.000 0.791 156 P CB 0.353 32.052 31.700 -0.002 0.000 0.978 157 M N 0.715 120.317 119.600 0.004 0.000 2.358 157 M HA -0.130 4.349 4.480 -0.001 0.000 0.264 157 M C 0.833 177.136 176.300 0.005 0.000 1.064 157 M CA 1.496 56.799 55.300 0.006 0.000 1.093 157 M CB -0.463 32.141 32.600 0.005 0.000 1.401 157 M HN 0.439 nan 8.290 nan 0.000 0.440 158 D N -0.122 120.280 120.400 0.003 0.000 2.395 158 D HA 0.197 4.836 4.640 -0.001 0.000 0.226 158 D C 0.188 176.491 176.300 0.003 0.000 1.146 158 D CA -0.115 53.886 54.000 0.003 0.000 0.830 158 D CB -0.243 40.558 40.800 0.002 0.000 0.958 158 D HN 0.079 nan 8.370 nan 0.000 0.501 159 A N 0.551 123.374 122.820 0.004 0.000 2.386 159 A HA 0.581 4.900 4.320 -0.001 0.000 0.248 159 A C 1.071 178.659 177.584 0.007 0.000 1.082 159 A CA 0.053 52.093 52.037 0.005 0.000 0.789 159 A CB 0.023 19.026 19.000 0.006 0.000 1.025 159 A HN 0.874 nan 8.150 nan 0.000 0.490 160 A N 0.000 122.824 122.820 0.007 0.000 2.254 160 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.042 52.037 0.009 0.000 0.836 160 A CB 0.000 19.007 19.000 0.012 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486