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 1iul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDQELRAYL SQAKTIAVLG AHKDPSRPAH YVPRYLREQG YRVLPVNPRF DATA SEQUENCE QGEELFGEEA VASLLDLKEP VDILDVFRPP SALMDHLPEV LALRPGLVWL DATA SEQUENCE QSGIRHPEFE KALKEAGIPV VADRCLMVEH KRLF 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 N N 1.244 119.949 118.700 0.008 0.000 2.563 2 N HA 0.415 5.148 4.740 -0.012 0.000 0.288 2 N C -0.436 175.081 175.510 0.012 0.000 1.246 2 N CA -0.798 52.254 53.050 0.003 0.000 0.946 2 N CB 0.937 39.427 38.487 0.005 0.000 1.213 2 N HN 0.410 nan 8.380 nan 0.000 0.578 3 D N 0.128 120.525 120.400 -0.004 0.000 2.123 3 D HA -0.184 4.449 4.640 -0.012 0.000 0.196 3 D C 1.753 178.046 176.300 -0.012 0.000 0.992 3 D CA 1.451 55.438 54.000 -0.020 0.000 0.833 3 D CB -0.169 40.603 40.800 -0.047 0.000 0.954 3 D HN 0.547 nan 8.370 nan 0.000 0.455 4 Q N 0.046 119.847 119.800 0.001 0.000 2.061 4 Q HA -0.220 4.113 4.340 -0.012 0.000 0.204 4 Q C 2.082 178.123 176.000 0.068 0.000 0.984 4 Q CA 1.555 57.369 55.803 0.019 0.000 0.846 4 Q CB -0.008 28.741 28.738 0.019 0.000 0.902 4 Q HN 0.357 nan 8.270 nan 0.000 0.421 5 E N -0.255 120.002 120.200 0.094 0.000 2.072 5 E HA -0.177 4.166 4.350 -0.012 0.000 0.190 5 E C 1.924 178.701 176.600 0.294 0.000 0.982 5 E CA 0.508 57.015 56.400 0.179 0.000 0.803 5 E CB -0.011 29.793 29.700 0.174 0.000 0.755 5 E HN 0.207 nan 8.360 nan 0.000 0.453 6 L N 1.213 122.552 121.223 0.194 0.000 2.265 6 L HA -0.075 4.258 4.340 -0.012 0.000 0.215 6 L C 2.126 179.161 176.870 0.276 0.000 1.117 6 L CA 1.466 56.440 54.840 0.223 0.000 0.782 6 L CB -0.241 41.898 42.059 0.134 0.000 0.914 6 L HN 0.050 nan 8.230 nan 0.000 0.441 7 R N -1.257 119.346 120.500 0.171 0.000 2.090 7 R HA -0.009 4.323 4.340 -0.012 0.000 0.228 7 R C 2.171 178.671 176.300 0.334 0.000 1.110 7 R CA 1.045 57.252 56.100 0.179 0.000 0.973 7 R CB -0.363 29.924 30.300 -0.021 0.000 0.869 7 R HN 0.448 nan 8.270 nan 0.000 0.440 8 A N -0.055 122.907 122.820 0.236 0.000 1.972 8 A HA -0.169 4.143 4.320 -0.012 0.000 0.219 8 A C 1.664 179.321 177.584 0.122 0.000 1.169 8 A CA 1.130 53.253 52.037 0.144 0.000 0.635 8 A CB -0.460 18.568 19.000 0.047 0.000 0.810 8 A HN 0.321 nan 8.150 nan 0.000 0.446 9 Y N -0.235 120.165 120.300 0.167 0.000 2.243 9 Y HA -0.009 4.534 4.550 -0.012 0.000 0.293 9 Y C 2.274 178.296 175.900 0.205 0.000 1.124 9 Y CA 1.228 59.427 58.100 0.164 0.000 1.159 9 Y CB -0.117 38.442 38.460 0.165 0.000 1.008 9 Y HN 0.139 nan 8.280 nan 0.000 0.527 10 L N -0.646 120.852 121.223 0.458 0.000 2.005 10 L HA -0.202 4.131 4.340 -0.012 0.000 0.207 10 L C 2.534 179.628 176.870 0.372 0.000 1.072 10 L CA 1.903 57.014 54.840 0.451 0.000 0.744 10 L CB -1.125 41.330 42.059 0.660 0.000 0.895 10 L HN 0.295 nan 8.230 nan 0.000 0.433 11 S N -1.336 114.541 115.700 0.295 0.000 2.447 11 S HA -0.170 4.293 4.470 -0.012 0.000 0.233 11 S C 1.853 176.485 174.600 0.053 0.000 1.006 11 S CA 0.703 58.939 58.200 0.059 0.000 0.957 11 S CB -0.121 63.150 63.200 0.117 0.000 0.773 11 S HN 0.387 nan 8.310 nan 0.000 0.507 12 Q N 1.012 120.876 119.800 0.106 0.000 2.302 12 Q HA 0.402 4.735 4.340 -0.012 0.000 0.202 12 Q C 1.001 177.054 176.000 0.089 0.000 0.936 12 Q CA 0.638 56.475 55.803 0.056 0.000 0.886 12 Q CB -0.268 28.477 28.738 0.013 0.000 0.986 12 Q HN 0.714 nan 8.270 nan 0.000 0.487 13 A N 1.564 124.495 122.820 0.185 0.000 2.540 13 A HA -0.019 4.294 4.320 -0.012 0.000 0.239 13 A C 1.058 178.790 177.584 0.247 0.000 1.061 13 A CA 0.550 52.724 52.037 0.229 0.000 0.758 13 A CB 0.344 19.504 19.000 0.266 0.000 0.991 13 A HN 0.161 nan 8.150 nan 0.000 0.502 14 K N 0.609 121.108 120.400 0.166 0.000 2.354 14 K HA 0.067 4.380 4.320 -0.012 0.000 0.210 14 K C 0.333 177.023 176.600 0.149 0.000 1.184 14 K CA 1.185 57.544 56.287 0.120 0.000 0.880 14 K CB 0.373 32.900 32.500 0.046 0.000 1.328 14 K HN 0.816 nan 8.250 nan 0.000 0.466 15 T N 0.356 114.966 114.554 0.094 0.000 2.837 15 T HA 0.558 4.901 4.350 -0.012 0.000 0.285 15 T C 0.087 174.801 174.700 0.023 0.000 0.984 15 T CA -0.656 61.478 62.100 0.057 0.000 1.049 15 T CB 1.457 70.349 68.868 0.040 0.000 0.947 15 T HN 0.094 nan 8.240 nan 0.000 0.472 16 I N 2.337 122.893 120.570 -0.024 0.000 2.439 16 I HA 0.496 4.659 4.170 -0.012 0.000 0.283 16 I C 0.279 176.362 176.117 -0.056 0.000 1.023 16 I CA -1.148 60.099 61.300 -0.087 0.000 1.100 16 I CB 1.454 39.316 38.000 -0.231 0.000 1.238 16 I HN 0.875 nan 8.210 nan 0.000 0.445 17 A N 6.458 129.269 122.820 -0.015 0.000 2.331 17 A HA 0.642 4.954 4.320 -0.012 0.000 0.283 17 A C -0.281 177.315 177.584 0.020 0.000 1.142 17 A CA -0.321 51.722 52.037 0.011 0.000 0.812 17 A CB 0.733 19.753 19.000 0.033 0.000 1.074 17 A HN 0.468 nan 8.150 nan 0.000 0.497 18 V N 4.291 124.221 119.914 0.026 0.000 2.293 18 V HA 0.188 4.301 4.120 -0.012 0.000 0.275 18 V C -0.322 175.835 176.094 0.106 0.000 1.021 18 V CA -0.355 61.987 62.300 0.070 0.000 0.815 18 V CB 0.733 32.528 31.823 -0.046 0.000 1.025 18 V HN 0.755 nan 8.190 nan 0.000 0.448 19 L N 5.138 126.446 121.223 0.141 0.000 2.325 19 L HA 0.697 5.030 4.340 -0.012 0.000 0.284 19 L C 1.031 177.993 176.870 0.153 0.000 1.089 19 L CA 1.489 56.379 54.840 0.083 0.000 0.836 19 L CB 0.447 42.508 42.059 0.004 0.000 1.184 19 L HN 0.886 nan 8.230 nan 0.000 0.444 20 G N 3.167 112.040 108.800 0.122 0.000 2.138 20 G HA2 -0.113 3.840 3.960 -0.012 0.000 0.193 20 G HA3 -0.113 3.840 3.960 -0.012 0.000 0.193 20 G C 0.425 175.411 174.900 0.142 0.000 0.998 20 G CA -0.151 45.052 45.100 0.171 0.000 0.668 20 G HN 1.121 nan 8.290 nan 0.000 0.516 21 A N -0.079 122.795 122.820 0.091 0.000 2.587 21 A HA 0.482 4.795 4.320 -0.012 0.000 0.235 21 A C 0.287 177.893 177.584 0.038 0.000 1.044 21 A CA 1.255 53.324 52.037 0.053 0.000 0.754 21 A CB 0.098 19.204 19.000 0.177 0.000 0.968 21 A HN 0.958 nan 8.150 nan 0.000 0.509 22 H N 0.171 119.155 119.070 -0.144 0.000 2.731 22 H HA 0.527 5.076 4.556 -0.012 0.000 0.368 22 H C 0.791 175.847 175.328 -0.454 0.000 1.168 22 H CA -0.462 55.354 56.048 -0.387 0.000 1.181 22 H CB 1.762 31.429 29.762 -0.159 0.000 1.743 22 H HN 0.618 nan 8.280 nan 0.000 0.547 23 K N 0.406 120.296 120.400 -0.849 0.000 2.168 23 K HA 0.019 4.331 4.320 -0.012 0.000 0.201 23 K C -0.097 176.223 176.600 -0.465 0.000 1.049 23 K CA 0.372 56.301 56.287 -0.596 0.000 0.974 23 K CB 0.172 32.273 32.500 -0.665 0.000 0.792 23 K HN 0.550 nan 8.250 nan 0.000 0.463 24 D N 2.047 122.362 120.400 -0.143 0.000 2.502 24 D HA -0.048 4.585 4.640 -0.012 0.000 0.249 24 D C -1.706 174.469 176.300 -0.209 0.000 1.188 24 D CA -1.303 52.640 54.000 -0.096 0.000 0.890 24 D CB 1.223 42.075 40.800 0.086 0.000 1.140 24 D HN 0.123 nan 8.370 nan 0.000 0.505 25 P HA -0.106 nan 4.420 nan 0.000 0.234 25 P C 0.991 178.371 177.300 0.133 0.000 1.167 25 P CA 0.554 63.558 63.100 -0.159 0.000 0.763 25 P CB 0.083 31.704 31.700 -0.132 0.000 0.835 26 S N -1.532 114.221 115.700 0.088 0.000 2.470 26 S HA 0.069 4.532 4.470 -0.012 0.000 0.225 26 S C 1.081 175.840 174.600 0.264 0.000 1.006 26 S CA -0.251 58.035 58.200 0.143 0.000 0.934 26 S CB -0.409 62.828 63.200 0.062 0.000 0.778 26 S HN 0.048 nan 8.310 nan 0.000 0.517 27 R N 1.774 122.366 120.500 0.154 0.000 2.500 27 R HA 0.440 4.772 4.340 -0.012 0.000 0.277 27 R C -2.055 174.094 176.300 -0.251 0.000 1.026 27 R CA -2.120 53.994 56.100 0.023 0.000 1.058 27 R CB 0.197 30.385 30.300 -0.186 0.000 1.078 27 R HN 0.051 nan 8.270 nan 0.000 0.509 28 P HA -0.178 nan 4.420 nan 0.000 0.218 28 P C 0.600 177.433 177.300 -0.778 0.000 1.148 28 P CA 1.278 63.762 63.100 -1.026 0.000 0.822 28 P CB 0.120 31.675 31.700 -0.240 0.000 0.784 29 A N -1.808 120.605 122.820 -0.677 0.000 2.178 29 A HA -0.215 4.098 4.320 -0.012 0.000 0.218 29 A C 2.003 179.275 177.584 -0.521 0.000 1.157 29 A CA 1.857 53.264 52.037 -1.051 0.000 0.689 29 A CB -1.359 17.365 19.000 -0.461 0.000 0.787 29 A HN 0.287 nan 8.150 nan 0.000 0.465 30 H N -2.674 116.186 119.070 -0.349 0.000 2.326 30 H HA 0.093 4.642 4.556 -0.012 0.000 0.272 30 H C 1.713 177.061 175.328 0.033 0.000 0.949 30 H CA 0.917 56.967 56.048 0.003 0.000 1.175 30 H CB -0.103 29.698 29.762 0.065 0.000 1.462 30 H HN 0.490 nan 8.280 nan 0.000 0.514 31 Y N -0.591 119.781 120.300 0.120 0.000 2.439 31 Y HA 0.068 4.610 4.550 -0.013 0.000 0.292 31 Y C 1.842 177.748 175.900 0.011 0.000 1.130 31 Y CA 0.796 58.948 58.100 0.086 0.000 1.254 31 Y CB -1.099 37.431 38.460 0.116 0.000 1.000 31 Y HN 0.048 nan 8.280 nan 0.000 0.554 32 V N 1.860 121.675 119.914 -0.165 0.000 2.283 32 V HA -0.110 4.003 4.120 -0.012 0.000 0.243 32 V C -0.229 175.805 176.094 -0.099 0.000 1.039 32 V CA 1.886 64.170 62.300 -0.026 0.000 1.016 32 V CB -1.471 30.361 31.823 0.014 0.000 0.650 32 V HN 0.276 nan 8.190 nan 0.000 0.449 33 P HA -0.148 nan 4.420 nan 0.000 0.218 33 P C 1.699 178.641 177.300 -0.597 0.000 1.149 33 P CA 1.241 63.957 63.100 -0.641 0.000 0.817 33 P CB -0.143 30.825 31.700 -1.220 0.000 0.785 34 R N -0.842 119.405 120.500 -0.422 0.000 2.081 34 R HA -0.195 4.138 4.340 -0.012 0.000 0.235 34 R C 2.314 178.596 176.300 -0.031 0.000 1.131 34 R CA 1.505 57.525 56.100 -0.133 0.000 0.960 34 R CB -0.999 29.315 30.300 0.023 0.000 0.856 34 R HN 0.189 nan 8.270 nan 0.000 0.436 35 Y N 0.688 120.941 120.300 -0.079 0.000 2.200 35 Y HA -0.199 4.346 4.550 -0.008 0.000 0.290 35 Y C 1.873 177.715 175.900 -0.097 0.000 1.137 35 Y CA 1.125 59.200 58.100 -0.042 0.000 1.163 35 Y CB -0.220 38.245 38.460 0.007 0.000 0.988 35 Y HN 0.015 nan 8.280 nan 0.000 0.518 36 L N 1.138 122.257 121.223 -0.174 0.000 2.017 36 L HA -0.183 4.150 4.340 -0.012 0.000 0.208 36 L C 2.692 179.456 176.870 -0.177 0.000 1.073 36 L CA 2.138 56.822 54.840 -0.259 0.000 0.745 36 L CB -1.418 40.480 42.059 -0.268 0.000 0.894 36 L HN 0.327 nan 8.230 nan 0.000 0.432 37 R N 0.498 120.889 120.500 -0.181 0.000 2.105 37 R HA -0.215 4.117 4.340 -0.012 0.000 0.239 37 R C 2.041 178.263 176.300 -0.132 0.000 1.135 37 R CA 1.767 57.797 56.100 -0.117 0.000 0.967 37 R CB -0.275 29.974 30.300 -0.085 0.000 0.861 37 R HN 0.624 nan 8.270 nan 0.000 0.442 38 E N -0.377 119.718 120.200 -0.176 0.000 2.478 38 E HA -0.144 4.198 4.350 -0.012 0.000 0.198 38 E C 0.620 177.072 176.600 -0.248 0.000 1.046 38 E CA 0.507 56.802 56.400 -0.175 0.000 0.870 38 E CB 0.228 29.842 29.700 -0.144 0.000 0.818 38 E HN 0.387 nan 8.360 nan 0.000 0.527 39 Q N 0.103 119.705 119.800 -0.331 0.000 2.204 39 Q HA 0.176 4.509 4.340 -0.012 0.000 0.209 39 Q C 0.797 176.548 176.000 -0.415 0.000 0.861 39 Q CA 0.533 56.114 55.803 -0.371 0.000 0.971 39 Q CB 1.276 29.698 28.738 -0.526 0.000 1.095 39 Q HN 0.502 nan 8.270 nan 0.000 0.486 40 G N 0.439 109.046 108.800 -0.322 0.000 2.141 40 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.231 40 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.231 40 G C -0.339 174.328 174.900 -0.389 0.000 0.984 40 G CA -0.291 44.601 45.100 -0.347 0.000 0.660 40 G HN 0.329 nan 8.290 nan 0.000 0.525 41 Y N -0.293 119.900 120.300 -0.178 0.000 2.352 41 Y HA 0.608 5.154 4.550 -0.007 0.000 0.326 41 Y C 1.029 176.855 175.900 -0.124 0.000 1.166 41 Y CA -0.905 57.103 58.100 -0.153 0.000 1.182 41 Y CB 1.103 39.447 38.460 -0.195 0.000 1.216 41 Y HN 0.095 nan 8.280 nan 0.000 0.474 42 R N 3.187 123.739 120.500 0.087 0.000 2.287 42 R HA 0.380 4.712 4.340 -0.012 0.000 0.327 42 R C -1.245 175.065 176.300 0.016 0.000 1.109 42 R CA -0.469 55.651 56.100 0.032 0.000 1.013 42 R CB 0.116 30.431 30.300 0.025 0.000 1.126 42 R HN 0.599 nan 8.270 nan 0.000 0.503 43 V N 5.444 125.343 119.914 -0.024 0.000 2.461 43 V HA 0.356 4.469 4.120 -0.012 0.000 0.275 43 V C -0.506 175.587 176.094 -0.001 0.000 1.047 43 V CA -0.463 61.788 62.300 -0.082 0.000 0.955 43 V CB 0.946 32.606 31.823 -0.272 0.000 0.988 43 V HN 0.647 nan 8.190 nan 0.000 0.471 44 L N 8.722 129.951 121.223 0.010 0.000 2.277 44 L HA 0.515 4.848 4.340 -0.012 0.000 0.284 44 L C -2.243 174.674 176.870 0.078 0.000 1.028 44 L CA -1.832 53.042 54.840 0.056 0.000 0.835 44 L CB 1.596 43.680 42.059 0.041 0.000 1.215 44 L HN 0.488 nan 8.230 nan 0.000 0.425 45 P HA 0.134 nan 4.420 nan 0.000 0.276 45 P C -0.710 176.655 177.300 0.110 0.000 1.235 45 P CA -0.141 63.064 63.100 0.175 0.000 0.772 45 P CB 1.808 33.660 31.700 0.254 0.000 0.871 46 V N 4.585 124.558 119.914 0.099 0.000 2.482 46 V HA 0.505 4.617 4.120 -0.012 0.000 0.295 46 V C -0.275 175.874 176.094 0.091 0.000 1.026 46 V CA -0.286 62.061 62.300 0.078 0.000 0.856 46 V CB 1.297 33.150 31.823 0.050 0.000 1.001 46 V HN 0.654 nan 8.190 nan 0.000 0.424 47 N N 6.354 125.118 118.700 0.107 0.000 2.999 47 N HA 0.272 5.005 4.740 -0.012 0.000 0.244 47 N C -2.305 173.252 175.510 0.078 0.000 1.106 47 N CA -0.954 52.172 53.050 0.127 0.000 1.018 47 N CB 3.300 41.944 38.487 0.263 0.000 1.600 47 N HN 0.185 nan 8.380 nan 0.000 0.621 48 P HA -0.125 nan 4.420 nan 0.000 0.218 48 P C 0.872 178.105 177.300 -0.113 0.000 1.148 48 P CA 1.111 64.202 63.100 -0.015 0.000 0.822 48 P CB 0.543 32.243 31.700 -0.000 0.000 0.784 49 R N -1.315 119.048 120.500 -0.228 0.000 2.200 49 R HA -0.045 4.288 4.340 -0.012 0.000 0.234 49 R C 1.064 176.831 176.300 -0.888 0.000 1.127 49 R CA 1.114 56.856 56.100 -0.597 0.000 0.989 49 R CB -0.572 29.217 30.300 -0.851 0.000 0.869 49 R HN 0.295 nan 8.270 nan 0.000 0.459 50 F N -0.218 119.684 119.950 -0.080 0.000 2.791 50 F HA 0.196 4.717 4.527 -0.011 0.000 0.316 50 F C 0.482 176.247 175.800 -0.059 0.000 1.134 50 F CA -0.778 57.169 58.000 -0.089 0.000 1.222 50 F CB 0.255 39.177 39.000 -0.131 0.000 1.034 50 F HN -0.141 nan 8.300 nan 0.000 0.516 51 Q N 1.389 121.217 119.800 0.047 0.000 2.315 51 Q HA 0.209 4.542 4.340 -0.012 0.000 0.289 51 Q C 1.310 177.327 176.000 0.029 0.000 1.044 51 Q CA 1.683 57.509 55.803 0.038 0.000 0.920 51 Q CB 0.957 29.702 28.738 0.011 0.000 1.214 51 Q HN 0.759 nan 8.270 nan 0.000 0.392 52 G N 3.725 112.542 108.800 0.028 0.000 2.253 52 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.251 52 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.251 52 G C -0.238 174.672 174.900 0.015 0.000 0.998 52 G CA 0.449 45.559 45.100 0.017 0.000 0.621 52 G HN 0.636 nan 8.290 nan 0.000 0.524 53 E N 0.879 121.096 120.200 0.028 0.000 2.277 53 E HA 0.474 4.817 4.350 -0.012 0.000 0.274 53 E C -0.202 176.383 176.600 -0.025 0.000 1.022 53 E CA -0.636 55.771 56.400 0.012 0.000 0.853 53 E CB 1.418 31.146 29.700 0.047 0.000 1.086 53 E HN 0.314 nan 8.360 nan 0.000 0.397 54 E N 2.439 122.607 120.200 -0.053 0.000 2.289 54 E HA 0.253 4.595 4.350 -0.012 0.000 0.278 54 E C -1.113 175.379 176.600 -0.180 0.000 1.032 54 E CA -0.163 56.187 56.400 -0.084 0.000 0.854 54 E CB 0.651 30.314 29.700 -0.062 0.000 1.046 54 E HN 0.339 nan 8.360 nan 0.000 0.409 55 L N 4.515 125.587 121.223 -0.251 0.000 2.464 55 L HA 0.240 4.573 4.340 -0.012 0.000 0.266 55 L C -0.643 175.900 176.870 -0.545 0.000 0.965 55 L CA -0.734 53.732 54.840 -0.624 0.000 0.833 55 L CB 1.262 42.833 42.059 -0.815 0.000 1.296 55 L HN 0.652 nan 8.230 nan 0.000 0.405 56 F N 1.825 121.740 119.950 -0.058 0.000 3.093 56 F HA -0.217 4.301 4.527 -0.014 0.000 0.287 56 F C 1.364 177.136 175.800 -0.046 0.000 0.882 56 F CA 0.808 58.761 58.000 -0.078 0.000 1.063 56 F CB -2.311 36.618 39.000 -0.119 0.000 1.097 56 F HN 0.820 nan 8.300 nan 0.000 0.604 57 G N -1.059 107.754 108.800 0.021 0.000 2.160 57 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.251 57 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.251 57 G C -0.058 174.856 174.900 0.024 0.000 1.008 57 G CA 0.378 45.489 45.100 0.019 0.000 0.724 57 G HN 0.559 nan 8.290 nan 0.000 0.514 58 E N -0.495 119.718 120.200 0.021 0.000 2.383 58 E HA 0.358 4.701 4.350 -0.012 0.000 0.275 58 E C -0.481 176.123 176.600 0.007 0.000 0.918 58 E CA -0.875 55.542 56.400 0.029 0.000 0.764 58 E CB 1.669 31.409 29.700 0.066 0.000 1.252 58 E HN 0.393 nan 8.360 nan 0.000 0.449 59 E N 1.103 121.310 120.200 0.012 0.000 2.290 59 E HA 0.373 4.715 4.350 -0.012 0.000 0.277 59 E C -0.756 175.858 176.600 0.024 0.000 1.035 59 E CA -0.389 56.016 56.400 0.008 0.000 0.873 59 E CB 0.783 30.490 29.700 0.011 0.000 1.029 59 E HN 0.521 nan 8.360 nan 0.000 0.419 60 A N 4.303 127.137 122.820 0.023 0.000 2.454 60 A HA 0.327 4.640 4.320 -0.012 0.000 0.260 60 A C 0.084 177.699 177.584 0.053 0.000 1.106 60 A CA -0.430 51.637 52.037 0.050 0.000 0.780 60 A CB 0.115 19.156 19.000 0.068 0.000 1.044 60 A HN 0.556 nan 8.150 nan 0.000 0.498 61 V N 0.032 119.980 119.914 0.056 0.000 2.834 61 V HA 0.754 4.867 4.120 -0.012 0.000 0.313 61 V C 1.027 177.153 176.094 0.052 0.000 1.060 61 V CA -0.060 62.268 62.300 0.047 0.000 0.989 61 V CB 1.079 32.928 31.823 0.043 0.000 1.041 61 V HN 1.145 nan 8.190 nan 0.000 0.459 62 A N 1.860 124.706 122.820 0.043 0.000 2.021 62 A HA 0.307 4.620 4.320 -0.012 0.000 0.216 62 A C 1.414 179.033 177.584 0.058 0.000 1.163 62 A CA 1.208 53.273 52.037 0.045 0.000 0.676 62 A CB -0.266 18.754 19.000 0.033 0.000 0.818 62 A HN 1.279 nan 8.150 nan 0.000 0.453 63 S N -2.081 113.653 115.700 0.056 0.000 2.599 63 S HA 0.566 5.029 4.470 -0.012 0.000 0.287 63 S C 0.619 175.253 174.600 0.056 0.000 1.105 63 S CA -0.650 57.590 58.200 0.067 0.000 0.899 63 S CB 0.962 64.206 63.200 0.073 0.000 1.100 63 S HN 0.203 nan 8.310 nan 0.000 0.482 64 L N 1.988 123.247 121.223 0.060 0.000 2.201 64 L HA -0.001 4.332 4.340 -0.012 0.000 0.212 64 L C 1.485 178.386 176.870 0.052 0.000 1.105 64 L CA 0.667 55.538 54.840 0.053 0.000 0.775 64 L CB -0.362 41.732 42.059 0.059 0.000 0.913 64 L HN 0.581 nan 8.230 nan 0.000 0.440 65 L N -0.587 120.670 121.223 0.055 0.000 2.551 65 L HA -0.124 4.209 4.340 -0.012 0.000 0.228 65 L C 1.523 178.417 176.870 0.039 0.000 1.153 65 L CA 1.326 56.194 54.840 0.047 0.000 0.851 65 L CB -0.664 41.423 42.059 0.047 0.000 0.959 65 L HN 0.154 nan 8.230 nan 0.000 0.451 66 D N -1.200 119.224 120.400 0.040 0.000 2.348 66 D HA 0.098 4.731 4.640 -0.012 0.000 0.211 66 D C 0.887 177.206 176.300 0.033 0.000 0.998 66 D CA 0.190 54.211 54.000 0.034 0.000 0.873 66 D CB 0.262 41.083 40.800 0.035 0.000 0.925 66 D HN 0.177 nan 8.370 nan 0.000 0.524 67 L N 0.692 121.936 121.223 0.035 0.000 2.461 67 L HA 0.072 4.404 4.340 -0.012 0.000 0.272 67 L C 1.625 178.513 176.870 0.029 0.000 1.197 67 L CA -0.136 54.724 54.840 0.034 0.000 0.836 67 L CB 0.843 42.924 42.059 0.036 0.000 1.105 67 L HN -0.298 nan 8.230 nan 0.000 0.477 68 K N 1.109 121.525 120.400 0.026 0.000 2.202 68 K HA 0.028 4.340 4.320 -0.012 0.000 0.201 68 K C 0.273 176.887 176.600 0.022 0.000 1.051 68 K CA 0.701 57.002 56.287 0.023 0.000 0.977 68 K CB 0.349 32.861 32.500 0.020 0.000 0.792 68 K HN 0.701 nan 8.250 nan 0.000 0.469 69 E N 0.387 120.601 120.200 0.024 0.000 2.232 69 E HA 0.395 4.738 4.350 -0.012 0.000 0.265 69 E C -2.358 174.258 176.600 0.027 0.000 1.001 69 E CA -2.410 54.004 56.400 0.023 0.000 0.870 69 E CB 0.304 30.017 29.700 0.022 0.000 1.175 69 E HN -0.161 nan 8.360 nan 0.000 0.407 70 P HA 0.060 nan 4.420 nan 0.000 0.270 70 P C -0.941 176.381 177.300 0.037 0.000 1.223 70 P CA -0.415 62.704 63.100 0.032 0.000 0.785 70 P CB 0.538 32.257 31.700 0.030 0.000 0.923 71 V N 2.655 122.595 119.914 0.042 0.000 2.370 71 V HA 0.109 4.222 4.120 -0.012 0.000 0.283 71 V C 0.756 176.885 176.094 0.059 0.000 1.023 71 V CA -0.089 62.239 62.300 0.046 0.000 0.857 71 V CB 1.401 33.252 31.823 0.046 0.000 0.985 71 V HN 0.536 nan 8.190 nan 0.000 0.443 72 D N 3.534 123.971 120.400 0.062 0.000 2.137 72 D HA 0.162 4.795 4.640 -0.012 0.000 0.202 72 D C 0.399 176.759 176.300 0.101 0.000 0.970 72 D CA 1.534 55.586 54.000 0.087 0.000 0.837 72 D CB 0.622 41.478 40.800 0.093 0.000 0.981 72 D HN 0.409 nan 8.370 nan 0.000 0.475 73 I N 0.979 121.585 120.570 0.061 0.000 2.569 73 I HA 0.165 4.328 4.170 -0.012 0.000 0.290 73 I C -1.196 174.946 176.117 0.040 0.000 1.088 73 I CA -0.980 60.354 61.300 0.057 0.000 1.047 73 I CB 3.000 40.991 38.000 -0.015 0.000 1.237 73 I HN -0.221 nan 8.210 nan 0.000 0.421 74 L N 5.894 127.166 121.223 0.082 0.000 2.272 74 L HA 0.441 4.774 4.340 -0.012 0.000 0.284 74 L C -0.523 176.412 176.870 0.109 0.000 1.045 74 L CA 0.024 54.915 54.840 0.084 0.000 0.842 74 L CB 0.532 42.650 42.059 0.099 0.000 1.224 74 L HN 0.396 nan 8.230 nan 0.000 0.430 75 D N 3.799 124.241 120.400 0.070 0.000 2.365 75 D HA 0.221 4.854 4.640 -0.012 0.000 0.237 75 D C -0.693 175.674 176.300 0.112 0.000 1.190 75 D CA 0.051 54.090 54.000 0.064 0.000 0.867 75 D CB 0.862 41.678 40.800 0.026 0.000 1.050 75 D HN 0.283 nan 8.370 nan 0.000 0.491 76 V N 5.187 125.117 119.914 0.028 0.000 2.407 76 V HA 0.249 4.362 4.120 -0.012 0.000 0.278 76 V C 0.676 176.656 176.094 -0.190 0.000 1.037 76 V CA -0.350 61.956 62.300 0.010 0.000 0.900 76 V CB 1.095 32.930 31.823 0.020 0.000 0.983 76 V HN 0.489 nan 8.190 nan 0.000 0.459 77 F N 2.126 122.082 119.950 0.010 0.000 2.706 77 F HA 0.337 4.857 4.527 -0.012 0.000 0.313 77 F C 1.419 177.223 175.800 0.006 0.000 1.096 77 F CA -0.461 57.545 58.000 0.010 0.000 1.219 77 F CB 0.454 39.459 39.000 0.007 0.000 1.051 77 F HN 0.328 nan 8.300 nan 0.000 0.568 78 R N 2.758 123.326 120.500 0.113 0.000 2.543 78 R HA 0.192 4.525 4.340 -0.012 0.000 0.277 78 R C -2.405 173.901 176.300 0.010 0.000 1.074 78 R CA -1.448 54.686 56.100 0.057 0.000 1.076 78 R CB -0.357 29.942 30.300 -0.001 0.000 0.993 78 R HN -0.061 nan 8.270 nan 0.000 0.459 79 P HA 0.083 nan 4.420 nan 0.000 0.270 79 P C -2.097 175.191 177.300 -0.021 0.000 1.223 79 P CA -1.356 61.750 63.100 0.011 0.000 0.785 79 P CB 0.162 31.880 31.700 0.030 0.000 0.923 80 P HA -0.201 nan 4.420 nan 0.000 0.217 80 P C 1.600 178.929 177.300 0.049 0.000 1.151 80 P CA 2.064 65.190 63.100 0.043 0.000 0.849 80 P CB -0.457 31.307 31.700 0.106 0.000 0.787 81 S N -1.639 114.085 115.700 0.041 0.000 2.603 81 S HA 0.113 4.576 4.470 -0.012 0.000 0.229 81 S C 1.605 176.194 174.600 -0.019 0.000 0.972 81 S CA 0.737 58.956 58.200 0.032 0.000 0.935 81 S CB -0.798 62.421 63.200 0.032 0.000 0.769 81 S HN 0.136 nan 8.310 nan 0.000 0.536 82 A N 0.335 123.128 122.820 -0.046 0.000 2.469 82 A HA 0.581 4.894 4.320 -0.012 0.000 0.245 82 A C 1.643 179.190 177.584 -0.063 0.000 1.221 82 A CA -0.330 51.689 52.037 -0.030 0.000 0.946 82 A CB -0.148 18.880 19.000 0.046 0.000 1.049 82 A HN 0.475 nan 8.150 nan 0.000 0.529 83 L N -1.628 119.432 121.223 -0.272 0.000 2.127 83 L HA -0.028 4.304 4.340 -0.012 0.000 0.203 83 L C 2.505 179.080 176.870 -0.491 0.000 1.080 83 L CA 0.880 55.368 54.840 -0.587 0.000 0.768 83 L CB -0.423 40.962 42.059 -1.123 0.000 0.924 83 L HN 0.349 nan 8.230 nan 0.000 0.444 84 M N 0.382 119.754 119.600 -0.380 0.000 2.213 84 M HA -0.197 4.276 4.480 -0.012 0.000 0.263 84 M C 1.488 177.760 176.300 -0.047 0.000 1.062 84 M CA 1.645 56.870 55.300 -0.126 0.000 1.105 84 M CB -0.561 31.987 32.600 -0.086 0.000 1.385 84 M HN 0.088 nan 8.290 nan 0.000 0.417 85 D N -1.472 118.850 120.400 -0.129 0.000 2.219 85 D HA -0.121 4.512 4.640 -0.012 0.000 0.205 85 D C 1.690 177.863 176.300 -0.212 0.000 0.970 85 D CA 1.069 54.959 54.000 -0.183 0.000 0.851 85 D CB -0.278 40.355 40.800 -0.279 0.000 0.943 85 D HN 0.467 nan 8.370 nan 0.000 0.488 86 H N -0.081 118.987 119.070 -0.004 0.000 2.553 86 H HA 0.131 4.680 4.556 -0.011 0.000 0.265 86 H C 2.176 177.592 175.328 0.146 0.000 0.964 86 H CA -0.167 55.909 56.048 0.047 0.000 1.156 86 H CB 0.358 30.128 29.762 0.012 0.000 1.411 86 H HN 0.138 nan 8.280 nan 0.000 0.558 87 L N 1.600 123.004 121.223 0.303 0.000 2.021 87 L HA -0.157 4.176 4.340 -0.012 0.000 0.215 87 L C -0.705 176.259 176.870 0.158 0.000 1.074 87 L CA 1.922 56.955 54.840 0.321 0.000 0.760 87 L CB -1.096 41.110 42.059 0.246 0.000 0.889 87 L HN 0.231 nan 8.230 nan 0.000 0.433 88 P HA -0.145 nan 4.420 nan 0.000 0.218 88 P C 1.219 178.567 177.300 0.080 0.000 1.149 88 P CA 1.266 64.408 63.100 0.070 0.000 0.817 88 P CB 0.055 31.785 31.700 0.050 0.000 0.785 89 E N -0.570 119.698 120.200 0.115 0.000 2.047 89 E HA -0.098 4.245 4.350 -0.012 0.000 0.191 89 E C 1.967 178.629 176.600 0.105 0.000 0.987 89 E CA 1.039 57.508 56.400 0.115 0.000 0.799 89 E CB -0.543 29.255 29.700 0.164 0.000 0.752 89 E HN -0.001 nan 8.360 nan 0.000 0.449 90 V N 1.501 121.496 119.914 0.135 0.000 2.407 90 V HA -0.241 3.872 4.120 -0.012 0.000 0.248 90 V C 2.271 178.395 176.094 0.051 0.000 1.055 90 V CA 1.353 63.718 62.300 0.108 0.000 1.049 90 V CB -0.395 31.526 31.823 0.165 0.000 0.662 90 V HN 0.255 nan 8.190 nan 0.000 0.455 91 L N -0.113 121.132 121.223 0.037 0.000 2.056 91 L HA -0.110 4.223 4.340 -0.012 0.000 0.207 91 L C 2.723 179.606 176.870 0.021 0.000 1.078 91 L CA 1.492 56.337 54.840 0.009 0.000 0.749 91 L CB -0.734 41.327 42.059 0.003 0.000 0.901 91 L HN 0.347 nan 8.230 nan 0.000 0.433 92 A N -0.018 122.822 122.820 0.034 0.000 1.855 92 A HA -0.224 4.089 4.320 -0.012 0.000 0.215 92 A C 2.218 179.823 177.584 0.034 0.000 1.191 92 A CA 1.600 53.657 52.037 0.033 0.000 0.613 92 A CB -0.812 18.211 19.000 0.038 0.000 0.829 92 A HN 0.307 nan 8.150 nan 0.000 0.442 93 L N -1.228 120.021 121.223 0.043 0.000 2.079 93 L HA -0.084 4.249 4.340 -0.012 0.000 0.210 93 L C 1.335 178.228 176.870 0.038 0.000 1.081 93 L CA 1.708 56.574 54.840 0.043 0.000 0.752 93 L CB -0.326 41.765 42.059 0.053 0.000 0.896 93 L HN 0.511 nan 8.230 nan 0.000 0.433 94 R N -0.166 120.355 120.500 0.035 0.000 3.127 94 R HA -0.136 4.197 4.340 -0.012 0.000 0.247 94 R C -2.142 174.183 176.300 0.040 0.000 0.896 94 R CA 0.215 56.332 56.100 0.029 0.000 0.624 94 R CB -1.537 28.778 30.300 0.024 0.000 1.154 94 R HN 0.376 nan 8.270 nan 0.000 0.474 95 P HA 0.028 nan 4.420 nan 0.000 0.272 95 P C 0.865 178.210 177.300 0.076 0.000 1.230 95 P CA 0.393 63.531 63.100 0.062 0.000 0.788 95 P CB 0.605 32.346 31.700 0.068 0.000 0.949 96 G N 0.448 109.308 108.800 0.100 0.000 2.448 96 G HA2 0.029 3.981 3.960 -0.012 0.000 0.219 96 G HA3 0.029 3.981 3.960 -0.012 0.000 0.219 96 G C 0.161 175.169 174.900 0.179 0.000 1.127 96 G CA 0.722 45.910 45.100 0.147 0.000 0.766 96 G HN 0.533 nan 8.290 nan 0.000 0.552 97 L N -0.521 120.784 121.223 0.137 0.000 2.611 97 L HA 0.554 4.886 4.340 -0.012 0.000 0.260 97 L C -1.320 175.610 176.870 0.100 0.000 0.924 97 L CA -0.695 54.201 54.840 0.094 0.000 0.901 97 L CB 2.181 44.297 42.059 0.096 0.000 1.369 97 L HN -0.166 nan 8.230 nan 0.000 0.415 98 V N 4.348 124.301 119.914 0.065 0.000 2.394 98 V HA 0.411 4.524 4.120 -0.012 0.000 0.282 98 V C -0.975 175.198 176.094 0.131 0.000 1.031 98 V CA -0.230 62.131 62.300 0.100 0.000 0.881 98 V CB 1.577 33.436 31.823 0.059 0.000 0.982 98 V HN 0.771 nan 8.190 nan 0.000 0.451 99 W N 7.062 128.345 121.300 -0.028 0.000 2.411 99 W HA 0.536 5.191 4.660 -0.009 0.000 0.317 99 W C -1.476 174.990 176.519 -0.088 0.000 1.030 99 W CA -1.034 56.274 57.345 -0.063 0.000 1.239 99 W CB 1.559 30.971 29.460 -0.081 0.000 1.304 99 W HN 0.397 nan 8.180 nan 0.000 0.437 100 L N 6.824 127.991 121.223 -0.094 0.000 2.257 100 L HA 0.162 4.495 4.340 -0.012 0.000 0.290 100 L C 1.062 177.874 176.870 -0.097 0.000 1.044 100 L CA -0.557 54.245 54.840 -0.063 0.000 0.810 100 L CB 1.141 43.166 42.059 -0.058 0.000 1.193 100 L HN 0.331 nan 8.230 nan 0.000 0.425 101 Q N 1.326 121.051 119.800 -0.124 0.000 2.651 101 Q HA 0.116 4.449 4.340 -0.012 0.000 0.224 101 Q C 0.130 176.072 176.000 -0.098 0.000 1.094 101 Q CA -0.076 55.623 55.803 -0.173 0.000 1.018 101 Q CB 0.611 28.968 28.738 -0.635 0.000 1.292 101 Q HN 0.563 nan 8.270 nan 0.000 0.588 102 S N 0.042 115.714 115.700 -0.046 0.000 2.593 102 S HA 0.173 4.636 4.470 -0.012 0.000 0.300 102 S C 0.970 175.561 174.600 -0.015 0.000 1.267 102 S CA 0.758 58.950 58.200 -0.012 0.000 1.065 102 S CB -0.117 63.099 63.200 0.026 0.000 0.807 102 S HN 0.819 nan 8.310 nan 0.000 0.499 103 G N 2.468 111.259 108.800 -0.014 0.000 2.143 103 G HA2 -0.253 3.700 3.960 -0.012 0.000 0.248 103 G HA3 -0.253 3.700 3.960 -0.012 0.000 0.248 103 G C -0.101 174.793 174.900 -0.011 0.000 0.991 103 G CA 0.029 45.125 45.100 -0.007 0.000 0.689 103 G HN 0.669 nan 8.290 nan 0.000 0.522 104 I N 0.697 121.252 120.570 -0.026 0.000 2.439 104 I HA 0.599 4.762 4.170 -0.012 0.000 0.283 104 I C -0.031 176.078 176.117 -0.012 0.000 1.023 104 I CA -0.857 60.431 61.300 -0.021 0.000 1.100 104 I CB 1.409 39.383 38.000 -0.043 0.000 1.238 104 I HN -0.059 nan 8.210 nan 0.000 0.445 105 R N 4.301 124.812 120.500 0.019 0.000 2.740 105 R HA 0.542 4.874 4.340 -0.012 0.000 0.273 105 R C -1.147 175.222 176.300 0.114 0.000 0.998 105 R CA -0.963 55.162 56.100 0.042 0.000 0.900 105 R CB 2.312 32.614 30.300 0.002 0.000 1.223 105 R HN 0.566 nan 8.270 nan 0.000 0.466 106 H N 2.642 121.738 119.070 0.043 0.000 3.243 106 H HA 0.167 4.716 4.556 -0.012 0.000 0.330 106 H C -2.206 173.181 175.328 0.098 0.000 1.269 106 H CA -1.310 54.779 56.048 0.067 0.000 1.632 106 H CB 1.820 31.628 29.762 0.076 0.000 1.982 106 H HN 0.122 nan 8.280 nan 0.000 0.536 107 P HA -0.223 nan 4.420 nan 0.000 0.217 107 P C 1.505 178.861 177.300 0.095 0.000 1.162 107 P CA 1.510 64.614 63.100 0.007 0.000 0.901 107 P CB 0.494 32.156 31.700 -0.064 0.000 0.793 108 E N -1.725 118.555 120.200 0.133 0.000 2.023 108 E HA -0.218 4.124 4.350 -0.012 0.000 0.196 108 E C 1.941 178.723 176.600 0.303 0.000 1.003 108 E CA 0.936 57.471 56.400 0.225 0.000 0.809 108 E CB -0.616 29.250 29.700 0.277 0.000 0.755 108 E HN 0.041 nan 8.360 nan 0.000 0.449 109 F N 1.947 122.110 119.950 0.356 0.000 2.065 109 F HA -0.244 4.275 4.527 -0.013 0.000 0.298 109 F C 2.026 177.865 175.800 0.064 0.000 1.112 109 F CA 2.212 60.271 58.000 0.099 0.000 1.212 109 F CB -0.213 38.754 39.000 -0.055 0.000 0.975 109 F HN 0.082 nan 8.300 nan 0.000 0.476 110 E N -0.363 119.912 120.200 0.125 0.000 2.077 110 E HA -0.257 4.086 4.350 -0.012 0.000 0.193 110 E C 2.113 178.665 176.600 -0.081 0.000 0.989 110 E CA 1.321 57.700 56.400 -0.035 0.000 0.800 110 E CB -0.206 29.520 29.700 0.043 0.000 0.746 110 E HN 0.131 nan 8.360 nan 0.000 0.452 111 K N 1.132 121.520 120.400 -0.021 0.000 2.026 111 K HA -0.103 4.209 4.320 -0.012 0.000 0.208 111 K C 1.897 178.461 176.600 -0.060 0.000 1.048 111 K CA 1.501 57.770 56.287 -0.030 0.000 0.929 111 K CB -0.609 31.892 32.500 0.001 0.000 0.713 111 K HN 0.114 nan 8.250 nan 0.000 0.439 112 A N 0.620 123.398 122.820 -0.070 0.000 1.908 112 A HA -0.158 4.155 4.320 -0.012 0.000 0.218 112 A C 2.279 179.776 177.584 -0.145 0.000 1.181 112 A CA 1.767 53.750 52.037 -0.091 0.000 0.627 112 A CB -0.736 18.215 19.000 -0.083 0.000 0.818 112 A HN 0.314 nan 8.150 nan 0.000 0.445 113 L N -1.002 120.075 121.223 -0.244 0.000 2.027 113 L HA -0.189 4.143 4.340 -0.012 0.000 0.206 113 L C 2.630 179.418 176.870 -0.136 0.000 1.074 113 L CA 1.902 56.597 54.840 -0.242 0.000 0.745 113 L CB -0.425 41.418 42.059 -0.360 0.000 0.898 113 L HN 0.443 nan 8.230 nan 0.000 0.433 114 K N 0.748 121.079 120.400 -0.114 0.000 2.097 114 K HA -0.186 4.126 4.320 -0.012 0.000 0.206 114 K C 1.839 178.407 176.600 -0.052 0.000 1.049 114 K CA 1.455 57.698 56.287 -0.073 0.000 0.933 114 K CB -0.056 32.406 32.500 -0.063 0.000 0.717 114 K HN 0.290 nan 8.250 nan 0.000 0.442 115 E N -0.451 119.718 120.200 -0.052 0.000 2.204 115 E HA -0.108 4.235 4.350 -0.012 0.000 0.194 115 E C 1.670 178.250 176.600 -0.033 0.000 0.989 115 E CA 0.903 57.282 56.400 -0.036 0.000 0.824 115 E CB -0.068 29.613 29.700 -0.031 0.000 0.756 115 E HN 0.476 nan 8.360 nan 0.000 0.477 116 A N 0.362 123.155 122.820 -0.045 0.000 2.208 116 A HA 0.206 4.519 4.320 -0.012 0.000 0.209 116 A C 1.760 179.329 177.584 -0.025 0.000 1.161 116 A CA 0.888 52.904 52.037 -0.035 0.000 0.782 116 A CB -0.182 18.788 19.000 -0.049 0.000 0.816 116 A HN 0.329 nan 8.150 nan 0.000 0.477 117 G N -1.106 107.678 108.800 -0.027 0.000 2.141 117 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.242 117 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.242 117 G C 0.022 174.918 174.900 -0.007 0.000 0.982 117 G CA 0.182 45.275 45.100 -0.012 0.000 0.662 117 G HN 0.452 nan 8.290 nan 0.000 0.527 118 I N 1.937 122.490 120.570 -0.028 0.000 2.315 118 I HA 0.309 4.472 4.170 -0.012 0.000 0.291 118 I C -1.846 174.247 176.117 -0.040 0.000 1.006 118 I CA -2.410 58.877 61.300 -0.022 0.000 1.265 118 I CB 1.458 39.433 38.000 -0.042 0.000 1.387 118 I HN -0.138 nan 8.210 nan 0.000 0.475 119 P HA 0.126 nan 4.420 nan 0.000 0.268 119 P C -0.902 176.337 177.300 -0.102 0.000 1.205 119 P CA -0.061 62.991 63.100 -0.079 0.000 0.771 119 P CB 0.742 32.368 31.700 -0.124 0.000 0.858 120 V N 3.515 123.350 119.914 -0.132 0.000 2.709 120 V HA 0.416 4.529 4.120 -0.012 0.000 0.308 120 V C -0.334 175.631 176.094 -0.215 0.000 1.062 120 V CA -0.627 61.589 62.300 -0.140 0.000 0.901 120 V CB 2.626 34.378 31.823 -0.117 0.000 1.003 120 V HN 0.185 nan 8.190 nan 0.000 0.425 121 V N 3.353 123.083 119.914 -0.306 0.000 2.525 121 V HA 0.896 5.008 4.120 -0.012 0.000 0.299 121 V C 0.051 175.781 176.094 -0.606 0.000 1.034 121 V CA -0.189 61.779 62.300 -0.553 0.000 0.863 121 V CB 1.702 32.959 31.823 -0.943 0.000 0.999 121 V HN 1.088 nan 8.190 nan 0.000 0.423 122 A N 3.136 125.684 122.820 -0.454 0.000 2.430 122 A HA 0.775 5.088 4.320 -0.012 0.000 0.300 122 A C 0.005 177.416 177.584 -0.287 0.000 1.124 122 A CA -0.329 51.511 52.037 -0.328 0.000 0.766 122 A CB 1.077 19.985 19.000 -0.155 0.000 1.328 122 A HN 1.028 nan 8.150 nan 0.000 0.424 123 D N -0.485 119.802 120.400 -0.189 0.000 2.735 123 D HA -0.147 4.485 4.640 -0.012 0.000 0.235 123 D C -0.103 176.128 176.300 -0.115 0.000 1.175 123 D CA 1.593 55.523 54.000 -0.118 0.000 0.683 123 D CB -0.954 39.795 40.800 -0.085 0.000 1.008 123 D HN 0.631 nan 8.370 nan 0.000 0.416 124 R N 0.163 120.601 120.500 -0.103 0.000 2.629 124 R HA 0.488 4.821 4.340 -0.012 0.000 0.266 124 R C -1.156 175.352 176.300 0.347 0.000 1.051 124 R CA -0.808 55.315 56.100 0.038 0.000 0.895 124 R CB 1.635 31.853 30.300 -0.135 0.000 1.246 124 R HN 0.220 nan 8.270 nan 0.000 0.459 125 C N 3.931 123.425 119.300 0.324 0.000 2.307 125 C HA 0.232 4.685 4.460 -0.012 0.000 0.340 125 C C 1.777 176.909 174.990 0.236 0.000 1.275 125 C CA -0.562 58.612 59.018 0.260 0.000 1.811 125 C CB -0.197 27.623 27.740 0.133 0.000 2.372 125 C HN 0.857 nan 8.230 nan 0.000 0.531 126 L N 5.918 127.068 121.223 -0.120 0.000 2.131 126 L HA -0.082 4.250 4.340 -0.012 0.000 0.210 126 L C 2.161 178.909 176.870 -0.203 0.000 1.092 126 L CA 2.112 56.557 54.840 -0.657 0.000 0.759 126 L CB -0.819 40.631 42.059 -1.014 0.000 0.903 126 L HN 0.913 nan 8.230 nan 0.000 0.435 127 M N -2.153 117.397 119.600 -0.083 0.000 2.123 127 M HA -0.147 4.326 4.480 -0.012 0.000 0.263 127 M C 1.985 178.224 176.300 -0.101 0.000 1.069 127 M CA 1.755 56.978 55.300 -0.127 0.000 1.133 127 M CB -0.086 32.370 32.600 -0.241 0.000 1.356 127 M HN 0.060 nan 8.290 nan 0.000 0.415 128 V N 1.049 120.953 119.914 -0.016 0.000 2.343 128 V HA -0.229 3.884 4.120 -0.012 0.000 0.247 128 V C 2.404 178.553 176.094 0.093 0.000 1.051 128 V CA 1.858 64.175 62.300 0.029 0.000 1.036 128 V CB -0.884 30.977 31.823 0.064 0.000 0.654 128 V HN 0.493 nan 8.190 nan 0.000 0.451 129 E N -0.800 119.495 120.200 0.158 0.000 2.152 129 E HA -0.180 4.163 4.350 -0.012 0.000 0.192 129 E C 2.163 178.879 176.600 0.194 0.000 0.983 129 E CA 0.982 57.503 56.400 0.201 0.000 0.818 129 E CB -0.441 29.496 29.700 0.396 0.000 0.758 129 E HN 0.704 nan 8.360 nan 0.000 0.467 130 H N 1.418 120.582 119.070 0.157 0.000 2.357 130 H HA -0.004 4.544 4.556 -0.013 0.000 0.301 130 H C 1.851 177.407 175.328 0.380 0.000 1.082 130 H CA 1.441 57.703 56.048 0.357 0.000 1.342 130 H CB 0.382 30.372 29.762 0.381 0.000 1.389 130 H HN 0.021 nan 8.280 nan 0.000 0.511 131 K N 0.330 120.939 120.400 0.349 0.000 2.009 131 K HA -0.168 4.145 4.320 -0.012 0.000 0.210 131 K C 2.587 179.258 176.600 0.118 0.000 1.049 131 K CA 1.348 57.780 56.287 0.242 0.000 0.929 131 K CB -0.028 32.533 32.500 0.102 0.000 0.714 131 K HN 0.165 nan 8.250 nan 0.000 0.440 132 R N 0.915 121.455 120.500 0.066 0.000 2.088 132 R HA -0.149 4.184 4.340 -0.012 0.000 0.232 132 R C 2.297 178.552 176.300 -0.074 0.000 1.136 132 R CA 1.659 57.764 56.100 0.008 0.000 0.926 132 R CB -0.395 29.912 30.300 0.013 0.000 0.837 132 R HN 0.117 nan 8.270 nan 0.000 0.429 133 L N -0.330 120.783 121.223 -0.183 0.000 2.131 133 L HA -0.079 4.254 4.340 -0.012 0.000 0.210 133 L C 0.514 176.982 176.870 -0.670 0.000 1.092 133 L CA 0.873 55.423 54.840 -0.483 0.000 0.759 133 L CB -0.163 41.454 42.059 -0.737 0.000 0.903 133 L HN 0.058 nan 8.230 nan 0.000 0.435 134 F N 0.000 119.881 119.950 -0.115 0.000 2.286 134 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 134 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 134 F CB 0.000 38.841 39.000 -0.265 0.000 1.145 134 F HN 0.000 nan 8.300 nan 0.000 0.574