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 1nzi_1_B DATA FIRST_RESID 3 DATA SEQUENCE TMYGEILSPN YPQAYPSEVE KSWDIEVPEG YGIHLYFTHL DIELSENcAY DATA SEQUENCE DSVQIISGDT EEGRLcGQRS SXNPHSPIVE EFQVPYNKLQ VIFKSDFSNE DATA SEQUENCE ERFTGFAAYY VATDINEcTD FVDVPcSHFc NNFIGGYFcS cPPEYFLHDD DATA SEQUENCE MKNcGVN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.692 174.700 -0.014 0.000 1.109 3 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 3 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 4 M N 0.109 119.686 119.600 -0.038 0.000 2.382 4 M HA 0.329 4.807 4.480 -0.002 0.000 0.247 4 M C -0.277 176.106 176.300 0.138 0.000 1.104 4 M CA 0.347 55.655 55.300 0.013 0.000 1.030 4 M CB -0.828 31.798 32.600 0.043 0.000 1.424 4 M HN 0.821 nan 8.290 nan 0.000 0.486 5 Y N -2.710 117.505 120.300 -0.141 0.000 2.732 5 Y HA 0.665 5.213 4.550 -0.003 0.000 0.342 5 Y C -0.784 174.680 175.900 -0.725 0.000 1.203 5 Y CA -1.408 56.446 58.100 -0.411 0.000 1.092 5 Y CB 0.427 38.749 38.460 -0.230 0.000 1.345 5 Y HN -0.042 nan 8.280 nan 0.000 0.458 6 G N 0.389 108.489 108.800 -1.166 0.000 2.506 6 G HA2 0.477 4.436 3.960 -0.002 0.000 0.292 6 G HA3 0.477 4.436 3.960 -0.002 0.000 0.292 6 G C -2.420 172.183 174.900 -0.494 0.000 1.425 6 G CA -0.865 43.701 45.100 -0.890 0.000 0.788 6 G HN 0.911 nan 8.290 nan 0.000 0.490 7 E N -0.716 119.333 120.200 -0.252 0.000 2.266 7 E HA 0.682 5.030 4.350 -0.002 0.000 0.268 7 E C -1.272 175.091 176.600 -0.394 0.000 0.879 7 E CA -0.837 55.321 56.400 -0.403 0.000 0.762 7 E CB 2.089 31.651 29.700 -0.231 0.000 1.199 7 E HN 0.382 nan 8.360 nan 0.000 0.422 8 I N 5.164 125.360 120.570 -0.623 0.000 2.500 8 I HA 0.312 4.480 4.170 -0.002 0.000 0.286 8 I C -0.940 174.657 176.117 -0.867 0.000 1.063 8 I CA -0.570 60.297 61.300 -0.722 0.000 1.062 8 I CB 1.324 38.879 38.000 -0.743 0.000 1.223 8 I HN 0.355 nan 8.210 nan 0.000 0.435 9 L N 4.977 125.697 121.223 -0.839 0.000 2.346 9 L HA 0.518 4.856 4.340 -0.002 0.000 0.276 9 L C 0.478 176.811 176.870 -0.894 0.000 1.006 9 L CA -0.751 53.513 54.840 -0.960 0.000 0.817 9 L CB 2.187 43.895 42.059 -0.585 0.000 1.272 9 L HN 0.642 nan 8.230 nan 0.000 0.421 10 S N 2.213 117.142 115.700 -1.285 0.000 2.573 10 S HA 0.274 4.743 4.470 -0.002 0.000 0.277 10 S C -2.367 172.092 174.600 -0.236 0.000 1.346 10 S CA -1.057 56.630 58.200 -0.855 0.000 1.034 10 S CB 0.068 62.625 63.200 -1.071 0.000 0.879 10 S HN 0.433 nan 8.310 nan 0.000 0.528 11 P HA 0.131 nan 4.420 nan 0.000 0.264 11 P C 0.210 177.566 177.300 0.094 0.000 1.193 11 P CA 0.406 63.551 63.100 0.076 0.000 0.763 11 P CB 0.182 31.964 31.700 0.136 0.000 0.810 12 N N 0.559 119.311 118.700 0.088 0.000 2.980 12 N HA -0.240 4.499 4.740 -0.002 0.000 0.219 12 N C -0.249 175.297 175.510 0.061 0.000 0.883 12 N CA 0.767 53.863 53.050 0.077 0.000 1.018 12 N CB -2.347 36.198 38.487 0.097 0.000 1.041 12 N HN 0.575 nan 8.380 nan 0.000 0.592 13 Y N 2.964 123.222 120.300 -0.069 0.000 2.903 13 Y HA 0.106 4.654 4.550 -0.002 0.000 0.338 13 Y C -1.122 174.722 175.900 -0.093 0.000 1.265 13 Y CA 0.149 58.183 58.100 -0.110 0.000 1.532 13 Y CB 0.669 38.997 38.460 -0.220 0.000 1.293 13 Y HN 0.098 nan 8.280 nan 0.000 0.609 14 P HA -0.004 nan 4.420 nan 0.000 0.255 14 P C -0.861 176.183 177.300 -0.427 0.000 1.357 14 P CA 0.470 62.888 63.100 -1.137 0.000 0.839 14 P CB 0.347 31.331 31.700 -1.194 0.000 1.356 15 Q N 0.296 119.971 119.800 -0.208 0.000 2.169 15 Q HA 0.529 4.867 4.340 -0.002 0.000 0.234 15 Q C 0.269 176.260 176.000 -0.015 0.000 0.980 15 Q CA -0.909 54.837 55.803 -0.095 0.000 0.941 15 Q CB 0.464 29.166 28.738 -0.061 0.000 1.199 15 Q HN 0.016 nan 8.270 nan 0.000 0.496 16 A N 0.932 123.739 122.820 -0.021 0.000 2.567 16 A HA 0.165 4.483 4.320 -0.002 0.000 0.240 16 A C -0.475 177.139 177.584 0.051 0.000 1.053 16 A CA -0.087 51.925 52.037 -0.042 0.000 0.755 16 A CB -0.707 18.235 19.000 -0.097 0.000 0.978 16 A HN 0.518 nan 8.150 nan 0.000 0.507 17 Y N 1.460 121.872 120.300 0.187 0.000 2.379 17 Y HA 0.540 5.089 4.550 -0.002 0.000 0.337 17 Y C -2.490 173.540 175.900 0.217 0.000 1.238 17 Y CA -3.266 54.959 58.100 0.208 0.000 1.405 17 Y CB -0.705 37.944 38.460 0.314 0.000 1.310 17 Y HN 0.424 nan 8.280 nan 0.000 0.569 18 P HA 0.121 nan 4.420 nan 0.000 0.270 18 P C -0.721 176.795 177.300 0.360 0.000 1.223 18 P CA -0.158 63.120 63.100 0.295 0.000 0.785 18 P CB 0.730 32.565 31.700 0.225 0.000 0.923 19 S N 0.824 116.665 115.700 0.234 0.000 2.610 19 S HA 0.140 4.608 4.470 -0.002 0.000 0.273 19 S C -0.230 174.453 174.600 0.138 0.000 1.274 19 S CA -0.638 57.688 58.200 0.210 0.000 1.023 19 S CB -0.143 63.150 63.200 0.155 0.000 0.962 19 S HN 0.473 nan 8.310 nan 0.000 0.523 20 E N -0.726 119.523 120.200 0.082 0.000 2.222 20 E HA -0.153 4.196 4.350 -0.002 0.000 0.189 20 E C -0.528 176.075 176.600 0.005 0.000 1.415 20 E CA 0.163 56.557 56.400 -0.011 0.000 0.689 20 E CB -1.716 27.964 29.700 -0.032 0.000 1.107 20 E HN 0.473 nan 8.360 nan 0.000 0.350 21 V N -2.428 117.496 119.914 0.018 0.000 3.114 21 V HA 0.754 4.873 4.120 -0.002 0.000 0.308 21 V C -0.407 175.673 176.094 -0.023 0.000 1.168 21 V CA -0.960 61.356 62.300 0.028 0.000 1.015 21 V CB 2.480 34.373 31.823 0.116 0.000 1.050 21 V HN 0.281 nan 8.190 nan 0.000 0.433 22 E N 1.283 121.469 120.200 -0.023 0.000 2.290 22 E HA 0.675 5.024 4.350 -0.002 0.000 0.274 22 E C -1.545 175.023 176.600 -0.054 0.000 0.889 22 E CA -0.760 55.609 56.400 -0.053 0.000 0.760 22 E CB 2.298 31.948 29.700 -0.083 0.000 1.206 22 E HN 0.848 nan 8.360 nan 0.000 0.419 23 K N 1.738 122.105 120.400 -0.056 0.000 2.422 23 K HA 0.517 4.835 4.320 -0.002 0.000 0.251 23 K C -1.781 174.545 176.600 -0.457 0.000 0.933 23 K CA -0.606 55.491 56.287 -0.317 0.000 0.798 23 K CB 2.254 34.512 32.500 -0.404 0.000 1.238 23 K HN 0.293 nan 8.250 nan 0.000 0.428 24 S N 3.698 119.048 115.700 -0.584 0.000 2.526 24 S HA 0.728 5.197 4.470 -0.002 0.000 0.293 24 S C -1.636 172.707 174.600 -0.430 0.000 1.092 24 S CA -0.677 57.327 58.200 -0.328 0.000 0.980 24 S CB 0.527 63.641 63.200 -0.143 0.000 1.048 24 S HN 0.514 nan 8.310 nan 0.000 0.483 25 W N 2.576 123.883 121.300 0.012 0.000 2.839 25 W HA 0.381 5.039 4.660 -0.002 0.000 0.334 25 W C -1.044 175.444 176.519 -0.051 0.000 1.064 25 W CA -0.754 56.583 57.345 -0.013 0.000 1.236 25 W CB 1.721 31.180 29.460 -0.002 0.000 1.405 25 W HN 0.572 nan 8.180 nan 0.000 0.478 26 D N 3.091 123.576 120.400 0.142 0.000 2.192 26 D HA 0.518 5.156 4.640 -0.002 0.000 0.246 26 D C -0.307 175.983 176.300 -0.017 0.000 1.042 26 D CA -0.308 53.714 54.000 0.036 0.000 0.847 26 D CB 2.644 43.447 40.800 0.006 0.000 1.186 26 D HN 0.124 nan 8.370 nan 0.000 0.461 27 I N 1.280 121.778 120.570 -0.120 0.000 2.441 27 I HA 0.302 4.471 4.170 -0.002 0.000 0.295 27 I C 0.051 176.057 176.117 -0.185 0.000 0.994 27 I CA -0.554 60.571 61.300 -0.292 0.000 1.144 27 I CB 1.992 39.627 38.000 -0.610 0.000 1.314 27 I HN 0.210 nan 8.210 nan 0.000 0.445 28 E N 5.862 125.984 120.200 -0.130 0.000 2.304 28 E HA 0.563 4.911 4.350 -0.002 0.000 0.277 28 E C -1.659 174.954 176.600 0.022 0.000 0.898 28 E CA -0.647 55.733 56.400 -0.033 0.000 0.764 28 E CB 2.571 32.269 29.700 -0.003 0.000 1.216 28 E HN 0.451 nan 8.360 nan 0.000 0.419 29 V N 0.680 120.628 119.914 0.056 0.000 3.103 29 V HA 0.748 4.867 4.120 -0.002 0.000 0.318 29 V C -2.667 173.486 176.094 0.099 0.000 1.114 29 V CA -2.462 59.881 62.300 0.073 0.000 1.020 29 V CB 1.160 33.041 31.823 0.096 0.000 1.085 29 V HN 0.566 nan 8.190 nan 0.000 0.446 30 P HA 0.203 nan 4.420 nan 0.000 0.271 30 P C -0.529 176.970 177.300 0.333 0.000 1.233 30 P CA -0.132 63.091 63.100 0.204 0.000 0.789 30 P CB 0.248 32.079 31.700 0.219 0.000 0.951 31 E N 0.567 120.911 120.200 0.241 0.000 2.413 31 E HA 0.239 4.588 4.350 -0.002 0.000 0.263 31 E C 1.416 178.129 176.600 0.189 0.000 1.015 31 E CA 1.137 57.651 56.400 0.189 0.000 0.916 31 E CB -0.091 29.685 29.700 0.127 0.000 0.947 31 E HN 0.801 nan 8.360 nan 0.000 0.440 32 G N 2.018 110.866 108.800 0.081 0.000 2.176 32 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.232 32 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.232 32 G C -0.424 174.260 174.900 -0.361 0.000 0.986 32 G CA -0.007 45.005 45.100 -0.147 0.000 0.643 32 G HN 0.384 nan 8.290 nan 0.000 0.522 33 Y N -0.161 120.190 120.300 0.085 0.000 2.576 33 Y HA 0.680 5.228 4.550 -0.002 0.000 0.346 33 Y C 0.885 176.841 175.900 0.095 0.000 1.018 33 Y CA -0.257 57.896 58.100 0.088 0.000 1.050 33 Y CB 1.657 40.180 38.460 0.105 0.000 1.280 33 Y HN 0.320 nan 8.280 nan 0.000 0.474 34 G N 0.747 109.702 108.800 0.257 0.000 2.753 34 G HA2 0.765 4.724 3.960 -0.002 0.000 0.285 34 G HA3 0.765 4.724 3.960 -0.002 0.000 0.285 34 G C -1.353 173.680 174.900 0.223 0.000 1.344 34 G CA -0.834 44.375 45.100 0.182 0.000 1.050 34 G HN 0.511 nan 8.290 nan 0.000 0.532 35 I N -0.462 120.229 120.570 0.202 0.000 2.533 35 I HA 0.248 4.417 4.170 -0.002 0.000 0.290 35 I C -0.880 175.425 176.117 0.312 0.000 1.056 35 I CA -0.641 60.806 61.300 0.246 0.000 1.057 35 I CB 2.508 40.614 38.000 0.176 0.000 1.240 35 I HN 0.575 nan 8.210 nan 0.000 0.423 36 H N 6.962 126.179 119.070 0.246 0.000 2.581 36 H HA 0.459 5.014 4.556 -0.002 0.000 0.308 36 H C -1.637 173.910 175.328 0.365 0.000 1.040 36 H CA -0.924 55.294 56.048 0.282 0.000 1.231 36 H CB 1.510 31.430 29.762 0.264 0.000 1.396 36 H HN 0.426 nan 8.280 nan 0.000 0.467 37 L N 7.893 129.288 121.223 0.287 0.000 2.287 37 L HA 0.291 4.629 4.340 -0.002 0.000 0.287 37 L C -1.704 175.269 176.870 0.172 0.000 1.022 37 L CA -0.681 54.239 54.840 0.134 0.000 0.814 37 L CB 0.446 42.604 42.059 0.166 0.000 1.217 37 L HN 0.548 nan 8.230 nan 0.000 0.420 38 Y N 2.729 122.957 120.300 -0.120 0.000 2.442 38 Y HA 0.712 5.261 4.550 -0.002 0.000 0.344 38 Y C -1.465 174.428 175.900 -0.012 0.000 0.976 38 Y CA -1.832 56.268 58.100 -0.000 0.000 1.040 38 Y CB 0.691 39.087 38.460 -0.106 0.000 1.228 38 Y HN 0.383 nan 8.280 nan 0.000 0.451 39 F N 1.850 121.934 119.950 0.223 0.000 2.410 39 F HA 0.413 4.938 4.527 -0.002 0.000 0.349 39 F C 1.147 177.095 175.800 0.246 0.000 1.117 39 F CA -0.420 57.688 58.000 0.180 0.000 1.104 39 F CB 2.164 41.254 39.000 0.150 0.000 1.122 39 F HN 0.768 nan 8.300 nan 0.000 0.483 40 T N -1.810 112.978 114.554 0.390 0.000 3.054 40 T HA 0.123 4.472 4.350 -0.002 0.000 0.255 40 T C 0.045 174.983 174.700 0.397 0.000 1.035 40 T CA 0.125 62.452 62.100 0.377 0.000 0.941 40 T CB -0.276 68.825 68.868 0.388 0.000 1.026 40 T HN 0.614 nan 8.240 nan 0.000 0.533 41 H N -0.440 118.810 119.070 0.301 0.000 3.026 41 H HA 0.590 5.144 4.556 -0.002 0.000 0.352 41 H C -2.309 173.233 175.328 0.356 0.000 1.090 41 H CA -0.798 55.431 56.048 0.302 0.000 1.268 41 H CB 2.114 32.078 29.762 0.336 0.000 1.816 41 H HN 0.188 nan 8.280 nan 0.000 0.518 42 L N 5.379 126.534 121.223 -0.114 0.000 2.504 42 L HA 0.296 4.635 4.340 -0.002 0.000 0.265 42 L C -1.555 175.264 176.870 -0.085 0.000 0.975 42 L CA -0.183 54.674 54.840 0.028 0.000 0.864 42 L CB 1.432 43.518 42.059 0.046 0.000 1.212 42 L HN 0.671 nan 8.230 nan 0.000 0.416 43 D N 5.288 125.727 120.400 0.065 0.000 2.517 43 D HA 0.433 5.072 4.640 -0.002 0.000 0.263 43 D C -1.291 175.266 176.300 0.427 0.000 1.233 43 D CA 0.083 54.213 54.000 0.216 0.000 0.849 43 D CB 0.365 41.301 40.800 0.228 0.000 1.261 43 D HN 0.401 nan 8.370 nan 0.000 0.516 44 I N 0.893 121.587 120.570 0.207 0.000 2.608 44 I HA 0.283 4.452 4.170 -0.002 0.000 0.295 44 I C 0.439 176.259 176.117 -0.495 0.000 1.049 44 I CA -1.214 60.157 61.300 0.119 0.000 1.063 44 I CB 2.273 40.384 38.000 0.186 0.000 1.248 44 I HN 0.150 nan 8.210 nan 0.000 0.424 45 E N 4.438 124.081 120.200 -0.929 0.000 2.608 45 E HA -0.046 4.302 4.350 -0.002 0.000 0.259 45 E C -1.031 175.341 176.600 -0.380 0.000 0.951 45 E CA -0.322 55.414 56.400 -1.107 0.000 0.945 45 E CB 0.746 30.187 29.700 -0.431 0.000 0.916 45 E HN 0.324 nan 8.360 nan 0.000 0.477 46 L N 4.618 125.691 121.223 -0.250 0.000 2.349 46 L HA 0.306 4.645 4.340 -0.002 0.000 0.275 46 L C -0.693 176.183 176.870 0.009 0.000 1.115 46 L CA 0.395 55.192 54.840 -0.072 0.000 0.820 46 L CB 1.152 43.200 42.059 -0.020 0.000 1.135 46 L HN 0.606 nan 8.230 nan 0.000 0.445 47 S N 2.380 118.105 115.700 0.042 0.000 2.579 47 S HA 0.424 4.892 4.470 -0.002 0.000 0.272 47 S C -0.735 173.895 174.600 0.051 0.000 1.141 47 S CA -0.987 57.282 58.200 0.115 0.000 0.843 47 S CB 1.007 64.379 63.200 0.287 0.000 1.122 47 S HN 0.746 nan 8.310 nan 0.000 0.468 48 E N 1.017 121.248 120.200 0.053 0.000 2.480 48 E HA 0.022 4.370 4.350 -0.002 0.000 0.258 48 E C 0.153 176.732 176.600 -0.035 0.000 0.984 48 E CA 0.376 56.782 56.400 0.009 0.000 0.930 48 E CB 0.008 29.717 29.700 0.016 0.000 0.936 48 E HN 0.734 nan 8.360 nan 0.000 0.466 49 N N 3.313 121.992 118.700 -0.035 0.000 2.693 49 N HA -0.249 4.490 4.740 -0.002 0.000 0.249 49 N C -0.689 174.778 175.510 -0.072 0.000 1.119 49 N CA 0.974 53.993 53.050 -0.051 0.000 0.717 49 N CB -2.000 36.451 38.487 -0.059 0.000 1.071 49 N HN 0.678 nan 8.380 nan 0.000 0.555 50 c N -2.944 115.619 118.600 -0.060 0.000 4.114 50 c HA -0.181 4.387 4.570 -0.002 0.000 0.300 50 c C 2.064 176.084 174.090 -0.116 0.000 1.423 50 c CA 0.636 56.925 56.329 -0.067 0.000 2.034 50 c CB -2.822 39.647 42.510 -0.069 0.000 1.299 50 c HN 0.715 nan 8.230 nan 0.000 0.727 51 A N -1.904 120.800 122.820 -0.194 0.000 2.015 51 A HA 0.052 4.371 4.320 -0.002 0.000 0.219 51 A C 1.340 178.664 177.584 -0.432 0.000 1.163 51 A CA 1.877 53.698 52.037 -0.360 0.000 0.646 51 A CB -0.220 18.462 19.000 -0.531 0.000 0.806 51 A HN 0.724 nan 8.150 nan 0.000 0.448 52 Y N 0.061 120.359 120.300 -0.004 0.000 2.414 52 Y HA 0.208 4.757 4.550 -0.002 0.000 0.248 52 Y C 0.248 176.113 175.900 -0.059 0.000 1.054 52 Y CA -0.332 57.779 58.100 0.019 0.000 1.156 52 Y CB -0.665 37.855 38.460 0.101 0.000 1.051 52 Y HN 0.078 nan 8.280 nan 0.000 0.485 53 D N 0.395 120.866 120.400 0.119 0.000 2.255 53 D HA 0.444 5.083 4.640 -0.002 0.000 0.249 53 D C -0.422 175.799 176.300 -0.132 0.000 1.078 53 D CA 0.095 54.046 54.000 -0.081 0.000 0.896 53 D CB 1.298 42.096 40.800 -0.004 0.000 1.194 53 D HN 0.293 nan 8.370 nan 0.000 0.429 54 S N -0.595 114.951 115.700 -0.257 0.000 2.611 54 S HA 0.476 4.945 4.470 -0.002 0.000 0.270 54 S C -1.615 172.914 174.600 -0.118 0.000 1.131 54 S CA -1.043 57.066 58.200 -0.151 0.000 0.826 54 S CB 1.288 64.410 63.200 -0.131 0.000 1.095 54 S HN 0.293 nan 8.310 nan 0.000 0.461 55 V N 1.422 121.296 119.914 -0.068 0.000 2.483 55 V HA 0.614 4.733 4.120 -0.002 0.000 0.297 55 V C -1.248 174.762 176.094 -0.140 0.000 1.027 55 V CA -0.160 62.095 62.300 -0.075 0.000 0.855 55 V CB 1.482 33.119 31.823 -0.310 0.000 0.995 55 V HN 0.983 nan 8.190 nan 0.000 0.424 56 Q N 5.283 125.031 119.800 -0.086 0.000 2.306 56 Q HA 0.666 5.004 4.340 -0.002 0.000 0.265 56 Q C -1.490 174.440 176.000 -0.117 0.000 1.022 56 Q CA -0.734 55.005 55.803 -0.106 0.000 0.853 56 Q CB 2.910 31.603 28.738 -0.074 0.000 1.327 56 Q HN 0.708 nan 8.270 nan 0.000 0.449 57 I N 2.434 122.884 120.570 -0.199 0.000 2.410 57 I HA 0.385 4.554 4.170 -0.002 0.000 0.286 57 I C -0.805 175.197 176.117 -0.192 0.000 1.009 57 I CA -0.041 61.108 61.300 -0.252 0.000 1.111 57 I CB 1.328 38.981 38.000 -0.578 0.000 1.262 57 I HN 0.426 nan 8.210 nan 0.000 0.443 58 I N 4.077 124.576 120.570 -0.119 0.000 2.474 58 I HA 0.361 4.530 4.170 -0.002 0.000 0.294 58 I C 0.726 176.798 176.117 -0.076 0.000 1.005 58 I CA -0.104 61.145 61.300 -0.086 0.000 1.113 58 I CB 2.097 40.058 38.000 -0.066 0.000 1.289 58 I HN 0.475 nan 8.210 nan 0.000 0.436 59 S N 2.586 118.243 115.700 -0.072 0.000 2.559 59 S HA 0.479 4.948 4.470 -0.002 0.000 0.226 59 S C 0.539 174.988 174.600 -0.252 0.000 1.000 59 S CA 0.434 58.572 58.200 -0.105 0.000 0.948 59 S CB 0.398 63.613 63.200 0.026 0.000 0.870 59 S HN 1.022 nan 8.310 nan 0.000 0.497 60 G N 1.035 109.733 108.800 -0.169 0.000 2.445 60 G HA2 0.036 3.995 3.960 -0.002 0.000 0.104 60 G HA3 0.036 3.995 3.960 -0.002 0.000 0.104 60 G C -0.471 174.367 174.900 -0.103 0.000 0.958 60 G CA 0.389 45.390 45.100 -0.166 0.000 1.324 60 G HN 0.285 nan 8.290 nan 0.000 0.549 61 D N 0.811 121.158 120.400 -0.088 0.000 2.469 61 D HA 0.213 4.852 4.640 -0.002 0.000 0.213 61 D C -0.298 175.971 176.300 -0.051 0.000 1.135 61 D CA 0.365 54.328 54.000 -0.061 0.000 0.834 61 D CB 0.763 41.532 40.800 -0.052 0.000 1.009 61 D HN 0.195 nan 8.370 nan 0.000 0.507 62 T N 0.936 115.456 114.554 -0.057 0.000 2.767 62 T HA 0.171 4.520 4.350 -0.002 0.000 0.284 62 T C -0.208 174.470 174.700 -0.036 0.000 0.973 62 T CA -0.430 61.650 62.100 -0.035 0.000 0.996 62 T CB 2.195 71.052 68.868 -0.017 0.000 0.927 62 T HN 0.009 nan 8.240 nan 0.000 0.456 63 E N 2.799 122.981 120.200 -0.030 0.000 2.152 63 E HA 0.075 4.423 4.350 -0.002 0.000 0.285 63 E C 0.518 177.101 176.600 -0.027 0.000 1.043 63 E CA -0.388 55.986 56.400 -0.043 0.000 0.839 63 E CB 0.531 30.206 29.700 -0.043 0.000 1.069 63 E HN 0.492 nan 8.360 nan 0.000 0.399 64 E N 2.765 122.928 120.200 -0.061 0.000 2.170 64 E HA 0.113 4.462 4.350 -0.002 0.000 0.191 64 E C 0.529 177.111 176.600 -0.030 0.000 0.981 64 E CA 0.495 56.875 56.400 -0.034 0.000 0.830 64 E CB 0.753 30.394 29.700 -0.099 0.000 0.775 64 E HN 0.615 nan 8.360 nan 0.000 0.470 65 G N -0.005 108.705 108.800 -0.151 0.000 2.601 65 G HA2 0.535 4.494 3.960 -0.002 0.000 0.291 65 G HA3 0.535 4.494 3.960 -0.002 0.000 0.291 65 G C -1.425 173.418 174.900 -0.095 0.000 1.456 65 G CA -0.819 44.255 45.100 -0.043 0.000 0.804 65 G HN -0.042 nan 8.290 nan 0.000 0.499 66 R N 0.660 121.139 120.500 -0.035 0.000 2.510 66 R HA 0.570 4.909 4.340 -0.002 0.000 0.287 66 R C -1.542 174.713 176.300 -0.075 0.000 1.084 66 R CA -0.596 55.459 56.100 -0.076 0.000 0.934 66 R CB 1.236 31.499 30.300 -0.062 0.000 1.201 66 R HN 0.475 nan 8.270 nan 0.000 0.431 67 L N 4.109 125.254 121.223 -0.130 0.000 2.370 67 L HA 0.763 5.101 4.340 -0.002 0.000 0.266 67 L C -0.340 176.464 176.870 -0.110 0.000 1.002 67 L CA -0.977 53.778 54.840 -0.141 0.000 0.818 67 L CB 2.110 44.004 42.059 -0.275 0.000 1.325 67 L HN 0.915 nan 8.230 nan 0.000 0.418 68 c N -0.370 118.183 118.600 -0.079 0.000 3.284 68 c HA 0.981 5.550 4.570 -0.002 0.000 0.348 68 c C 0.202 174.264 174.090 -0.047 0.000 1.448 68 c CA -0.109 56.188 56.329 -0.054 0.000 1.223 68 c CB 0.916 43.393 42.510 -0.054 0.000 1.588 68 c HN 1.421 nan 8.230 nan 0.000 0.451 69 G N 0.742 109.505 108.800 -0.062 0.000 2.728 69 G HA2 0.165 4.124 3.960 -0.002 0.000 0.294 69 G HA3 0.165 4.124 3.960 -0.002 0.000 0.294 69 G C -1.394 173.510 174.900 0.006 0.000 1.342 69 G CA -0.249 44.826 45.100 -0.042 0.000 0.866 69 G HN 1.238 nan 8.290 nan 0.000 0.534 70 Q N -0.042 119.788 119.800 0.050 0.000 2.316 70 Q HA 0.646 4.985 4.340 -0.002 0.000 0.264 70 Q C 0.402 176.429 176.000 0.045 0.000 0.987 70 Q CA -0.677 55.172 55.803 0.077 0.000 0.852 70 Q CB 2.089 30.915 28.738 0.146 0.000 1.287 70 Q HN 0.827 nan 8.270 nan 0.000 0.448 71 R N -0.128 120.388 120.500 0.026 0.000 2.604 71 R HA 0.684 5.022 4.340 -0.002 0.000 0.270 71 R C -1.365 174.956 176.300 0.035 0.000 1.052 71 R CA -0.560 55.557 56.100 0.027 0.000 0.902 71 R CB 1.585 31.895 30.300 0.016 0.000 1.233 71 R HN 0.452 nan 8.270 nan 0.000 0.455 72 S N 0.620 116.348 115.700 0.046 0.000 2.759 72 S HA 0.499 4.968 4.470 -0.002 0.000 0.310 72 S C -0.468 174.168 174.600 0.060 0.000 1.123 72 S CA -0.643 57.596 58.200 0.065 0.000 0.959 72 S CB 1.841 65.081 63.200 0.067 0.000 1.172 72 S HN 0.660 nan 8.310 nan 0.000 0.539 76 P HA 0.018 nan 4.420 nan 0.000 0.233 76 P C 0.271 177.405 177.300 -0.276 0.000 1.167 76 P CA 0.907 63.894 63.100 -0.189 0.000 0.770 76 P CB 0.252 31.789 31.700 -0.272 0.000 0.837 77 H N -1.049 118.027 119.070 0.009 0.000 2.549 77 H HA 0.357 4.911 4.556 -0.002 0.000 0.279 77 H C 0.213 175.541 175.328 0.000 0.000 1.018 77 H CA 0.165 56.215 56.048 0.003 0.000 1.175 77 H CB 0.641 30.400 29.762 -0.004 0.000 1.485 77 H HN 0.107 nan 8.280 nan 0.000 0.543 78 S N 1.171 116.919 115.700 0.080 0.000 2.548 78 S HA 0.280 4.749 4.470 -0.002 0.000 0.276 78 S C -2.215 172.421 174.600 0.060 0.000 1.129 78 S CA -1.247 56.987 58.200 0.056 0.000 0.931 78 S CB 2.230 65.454 63.200 0.039 0.000 1.068 78 S HN -0.047 nan 8.310 nan 0.000 0.480 79 P HA 0.251 nan 4.420 nan 0.000 0.255 79 P C 0.103 177.499 177.300 0.159 0.000 1.248 79 P CA 0.002 63.172 63.100 0.117 0.000 0.807 79 P CB -0.079 31.699 31.700 0.131 0.000 1.150 80 I N 1.493 122.148 120.570 0.142 0.000 2.598 80 I HA -0.059 4.110 4.170 -0.002 0.000 0.284 80 I C 1.980 178.191 176.117 0.156 0.000 1.140 80 I CA -0.044 61.368 61.300 0.187 0.000 1.420 80 I CB 1.326 39.406 38.000 0.135 0.000 1.387 80 I HN -0.163 nan 8.210 nan 0.000 0.553 81 V N 1.850 121.880 119.914 0.193 0.000 3.212 81 V HA 0.361 4.479 4.120 -0.002 0.000 0.244 81 V C 0.496 176.643 176.094 0.088 0.000 1.151 81 V CA 0.589 62.966 62.300 0.129 0.000 1.119 81 V CB 0.188 32.089 31.823 0.129 0.000 0.838 81 V HN 0.685 nan 8.190 nan 0.000 0.470 82 E N 0.988 121.274 120.200 0.143 0.000 2.366 82 E HA 0.575 4.924 4.350 -0.002 0.000 0.278 82 E C -1.334 175.346 176.600 0.133 0.000 0.923 82 E CA -0.202 56.214 56.400 0.026 0.000 0.761 82 E CB 2.749 32.394 29.700 -0.091 0.000 1.231 82 E HN 0.818 nan 8.360 nan 0.000 0.443 83 E N 0.963 121.079 120.200 -0.139 0.000 2.430 83 E HA 0.693 5.042 4.350 -0.002 0.000 0.279 83 E C -1.314 175.040 176.600 -0.411 0.000 1.003 83 E CA -0.765 55.645 56.400 0.016 0.000 0.801 83 E CB 1.513 31.368 29.700 0.258 0.000 1.313 83 E HN 0.196 nan 8.360 nan 0.000 0.459 84 F N 0.136 120.270 119.950 0.306 0.000 2.591 84 F HA 0.357 4.883 4.527 -0.003 0.000 0.309 84 F C -0.653 175.316 175.800 0.281 0.000 1.098 84 F CA -0.784 57.357 58.000 0.235 0.000 0.937 84 F CB 2.669 41.786 39.000 0.195 0.000 1.250 84 F HN 0.433 nan 8.300 nan 0.000 0.447 85 Q N 2.818 122.820 119.800 0.337 0.000 2.327 85 Q HA 0.691 5.030 4.340 -0.002 0.000 0.270 85 Q C -1.779 174.319 176.000 0.163 0.000 1.022 85 Q CA -0.777 55.165 55.803 0.232 0.000 0.773 85 Q CB 1.848 30.640 28.738 0.089 0.000 1.251 85 Q HN 0.587 nan 8.270 nan 0.000 0.457 86 V N 2.566 122.566 119.914 0.144 0.000 2.604 86 V HA 0.721 4.840 4.120 -0.002 0.000 0.305 86 V C -2.142 173.905 176.094 -0.077 0.000 1.043 86 V CA -1.874 60.443 62.300 0.029 0.000 0.888 86 V CB 1.860 33.767 31.823 0.139 0.000 0.995 86 V HN 0.813 nan 8.190 nan 0.000 0.429 87 P HA 0.070 nan 4.420 nan 0.000 0.242 87 P C -0.364 176.807 177.300 -0.215 0.000 1.197 87 P CA 0.648 63.582 63.100 -0.277 0.000 0.765 87 P CB -0.192 31.312 31.700 -0.328 0.000 0.936 88 Y N 0.898 121.254 120.300 0.093 0.000 2.488 88 Y HA 0.272 4.821 4.550 -0.002 0.000 0.325 88 Y C 1.783 177.735 175.900 0.087 0.000 1.204 88 Y CA -1.143 57.005 58.100 0.080 0.000 1.229 88 Y CB 0.047 38.538 38.460 0.053 0.000 1.274 88 Y HN -0.141 nan 8.280 nan 0.000 0.493 89 N N -0.483 118.369 118.700 0.253 0.000 2.270 89 N HA 0.185 4.923 4.740 -0.002 0.000 0.198 89 N C -0.827 174.749 175.510 0.110 0.000 1.117 89 N CA -0.221 52.936 53.050 0.179 0.000 0.845 89 N CB 0.356 38.949 38.487 0.177 0.000 0.980 89 N HN 0.424 nan 8.380 nan 0.000 0.486 90 K N 0.398 120.859 120.400 0.101 0.000 2.469 90 K HA 0.515 4.834 4.320 -0.002 0.000 0.254 90 K C -1.857 174.746 176.600 0.004 0.000 0.939 90 K CA -0.839 55.459 56.287 0.019 0.000 0.812 90 K CB 2.466 34.963 32.500 -0.005 0.000 1.301 90 K HN -0.054 nan 8.250 nan 0.000 0.433 91 L N 0.975 122.167 121.223 -0.051 0.000 2.622 91 L HA 0.345 4.683 4.340 -0.002 0.000 0.258 91 L C -1.791 175.036 176.870 -0.072 0.000 0.996 91 L CA -0.302 54.504 54.840 -0.058 0.000 0.858 91 L CB 2.392 44.413 42.059 -0.062 0.000 1.449 91 L HN 0.721 nan 8.230 nan 0.000 0.411 92 Q N 1.764 121.533 119.800 -0.053 0.000 2.375 92 Q HA 0.797 5.135 4.340 -0.002 0.000 0.271 92 Q C -2.065 173.941 176.000 0.009 0.000 1.074 92 Q CA -0.714 55.083 55.803 -0.010 0.000 0.808 92 Q CB 2.414 31.145 28.738 -0.012 0.000 1.327 92 Q HN 0.548 nan 8.270 nan 0.000 0.441 93 V N 5.014 124.996 119.914 0.112 0.000 2.540 93 V HA 0.553 4.672 4.120 -0.002 0.000 0.302 93 V C -0.468 175.834 176.094 0.347 0.000 1.035 93 V CA -0.594 61.802 62.300 0.161 0.000 0.873 93 V CB 1.803 33.691 31.823 0.109 0.000 0.992 93 V HN 0.711 nan 8.190 nan 0.000 0.428 94 I N 4.697 125.411 120.570 0.240 0.000 2.498 94 I HA 0.477 4.646 4.170 -0.002 0.000 0.290 94 I C -1.210 175.097 176.117 0.317 0.000 1.032 94 I CA -0.462 60.984 61.300 0.242 0.000 1.073 94 I CB 2.020 40.059 38.000 0.065 0.000 1.251 94 I HN 0.556 nan 8.210 nan 0.000 0.426 95 F N 6.677 126.797 119.950 0.283 0.000 2.458 95 F HA 0.595 5.120 4.527 -0.002 0.000 0.336 95 F C -0.855 174.993 175.800 0.080 0.000 1.114 95 F CA -0.492 57.658 58.000 0.250 0.000 0.987 95 F CB 1.212 40.563 39.000 0.585 0.000 1.130 95 F HN 0.284 nan 8.300 nan 0.000 0.458 96 K N 3.623 123.490 120.400 -0.887 0.000 2.378 96 K HA 0.503 4.822 4.320 -0.002 0.000 0.252 96 K C -1.354 174.673 176.600 -0.955 0.000 0.931 96 K CA -0.989 54.882 56.287 -0.693 0.000 0.794 96 K CB 2.090 34.386 32.500 -0.340 0.000 1.181 96 K HN 0.521 nan 8.250 nan 0.000 0.425 97 S N 2.258 117.622 115.700 -0.560 0.000 2.605 97 S HA 0.344 4.813 4.470 -0.002 0.000 0.308 97 S C -1.463 173.098 174.600 -0.064 0.000 1.113 97 S CA -0.814 57.237 58.200 -0.248 0.000 1.049 97 S CB 0.594 63.820 63.200 0.043 0.000 1.001 97 S HN 0.445 nan 8.310 nan 0.000 0.480 98 D N 3.788 124.206 120.400 0.030 0.000 2.217 98 D HA 0.638 5.277 4.640 -0.002 0.000 0.243 98 D C 0.225 176.601 176.300 0.126 0.000 1.054 98 D CA 0.107 54.081 54.000 -0.043 0.000 0.838 98 D CB 0.476 41.339 40.800 0.105 0.000 1.162 98 D HN 0.545 nan 8.370 nan 0.000 0.472 99 F N -0.616 119.369 119.950 0.059 0.000 2.183 99 F HA -0.299 4.226 4.527 -0.002 0.000 0.318 99 F C 0.853 176.698 175.800 0.074 0.000 0.129 99 F CA 0.086 58.111 58.000 0.042 0.000 0.912 99 F CB -0.989 38.007 39.000 -0.007 0.000 4.135 99 F HN 0.131 nan 8.300 nan 0.000 0.137 100 S N 0.474 116.351 115.700 0.295 0.000 2.549 100 S HA 0.198 4.667 4.470 -0.002 0.000 0.279 100 S C 0.242 174.954 174.600 0.186 0.000 1.321 100 S CA -0.392 57.920 58.200 0.187 0.000 1.054 100 S CB 0.673 63.949 63.200 0.126 0.000 0.899 100 S HN 0.532 nan 8.310 nan 0.000 0.497 101 N N 2.301 121.100 118.700 0.166 0.000 3.298 101 N HA 0.087 4.826 4.740 -0.002 0.000 0.292 101 N C 0.711 176.254 175.510 0.056 0.000 1.271 101 N CA -0.218 52.918 53.050 0.142 0.000 1.184 101 N CB -0.088 38.439 38.487 0.067 0.000 1.452 101 N HN 0.586 nan 8.380 nan 0.000 0.534 102 E N 0.204 120.442 120.200 0.064 0.000 2.204 102 E HA -0.118 4.230 4.350 -0.002 0.000 0.194 102 E C 0.615 177.185 176.600 -0.051 0.000 0.989 102 E CA 0.892 57.298 56.400 0.010 0.000 0.824 102 E CB 0.222 29.934 29.700 0.019 0.000 0.756 102 E HN 0.623 nan 8.360 nan 0.000 0.477 103 E N 0.279 120.430 120.200 -0.083 0.000 2.502 103 E HA -0.001 4.347 4.350 -0.002 0.000 0.194 103 E C -0.261 176.073 176.600 -0.443 0.000 1.062 103 E CA -0.098 56.128 56.400 -0.289 0.000 0.867 103 E CB 0.344 29.789 29.700 -0.425 0.000 0.888 103 E HN 0.038 nan 8.360 nan 0.000 0.510 104 R N -0.554 119.774 120.500 -0.287 0.000 3.423 104 R HA -0.165 4.173 4.340 -0.002 0.000 0.271 104 R C -0.867 175.246 176.300 -0.311 0.000 1.093 104 R CA 0.481 56.427 56.100 -0.257 0.000 0.730 104 R CB -3.358 26.830 30.300 -0.186 0.000 1.190 104 R HN 0.085 nan 8.270 nan 0.000 0.437 105 F N 0.607 120.415 119.950 -0.237 0.000 2.563 105 F HA 0.034 4.559 4.527 -0.002 0.000 0.363 105 F C 2.337 178.021 175.800 -0.194 0.000 1.123 105 F CA 1.225 59.137 58.000 -0.147 0.000 1.307 105 F CB 0.555 39.538 39.000 -0.027 0.000 1.115 105 F HN 0.165 nan 8.300 nan 0.000 0.592 106 T N -0.523 114.221 114.554 0.316 0.000 3.122 106 T HA 0.508 4.856 4.350 -0.002 0.000 0.250 106 T C 1.003 176.053 174.700 0.585 0.000 1.067 106 T CA 0.114 62.423 62.100 0.348 0.000 0.966 106 T CB -0.483 68.544 68.868 0.265 0.000 1.002 106 T HN 1.115 nan 8.240 nan 0.000 0.542 107 G N 2.006 111.285 108.800 0.799 0.000 2.520 107 G HA2 0.071 4.029 3.960 -0.002 0.000 0.248 107 G HA3 0.071 4.029 3.960 -0.002 0.000 0.248 107 G C -0.455 174.795 174.900 0.584 0.000 1.161 107 G CA -0.061 45.408 45.100 0.616 0.000 0.946 107 G HN 1.311 nan 8.290 nan 0.000 0.565 108 F N -1.709 118.402 119.950 0.268 0.000 2.741 108 F HA 0.907 5.432 4.527 -0.002 0.000 0.313 108 F C -0.370 175.331 175.800 -0.166 0.000 1.153 108 F CA -0.601 57.542 58.000 0.239 0.000 0.931 108 F CB 1.267 40.405 39.000 0.230 0.000 1.335 108 F HN 1.800 nan 8.300 nan 0.000 0.460 109 A N 1.391 124.168 122.820 -0.071 0.000 2.398 109 A HA 0.984 5.302 4.320 -0.002 0.000 0.301 109 A C -1.406 176.017 177.584 -0.267 0.000 1.041 109 A CA -0.193 51.516 52.037 -0.546 0.000 0.711 109 A CB 1.117 19.730 19.000 -0.645 0.000 1.240 109 A HN 2.042 nan 8.150 nan 0.000 0.420 110 A N 1.230 123.658 122.820 -0.654 0.000 2.515 110 A HA 0.900 5.218 4.320 -0.002 0.000 0.296 110 A C -1.650 175.232 177.584 -1.170 0.000 1.094 110 A CA -0.459 51.074 52.037 -0.839 0.000 0.718 110 A CB 1.060 19.338 19.000 -1.204 0.000 1.307 110 A HN 0.931 nan 8.150 nan 0.000 0.408 111 Y N -0.662 119.193 120.300 -0.742 0.000 2.545 111 Y HA 0.637 5.186 4.550 -0.002 0.000 0.348 111 Y C -0.535 174.922 175.900 -0.739 0.000 1.002 111 Y CA -0.490 57.160 58.100 -0.749 0.000 1.039 111 Y CB 2.130 40.052 38.460 -0.897 0.000 1.271 111 Y HN 0.790 nan 8.280 nan 0.000 0.467 112 Y N -0.289 119.837 120.300 -0.290 0.000 2.553 112 Y HA 0.856 5.405 4.550 -0.003 0.000 0.347 112 Y C -1.515 174.428 175.900 0.072 0.000 1.019 112 Y CA -1.811 56.204 58.100 -0.141 0.000 1.032 112 Y CB 1.257 39.655 38.460 -0.103 0.000 1.284 112 Y HN 0.458 nan 8.280 nan 0.000 0.466 113 V N -0.308 119.779 119.914 0.288 0.000 2.841 113 V HA 0.980 5.099 4.120 -0.002 0.000 0.310 113 V C -0.107 176.173 176.094 0.311 0.000 1.090 113 V CA -0.946 61.512 62.300 0.262 0.000 0.930 113 V CB 1.068 33.047 31.823 0.260 0.000 1.014 113 V HN 1.430 nan 8.190 nan 0.000 0.425 114 A N 3.092 126.048 122.820 0.227 0.000 2.462 114 A HA 0.716 5.034 4.320 -0.002 0.000 0.243 114 A C 0.627 178.361 177.584 0.250 0.000 1.076 114 A CA 0.483 52.632 52.037 0.187 0.000 0.773 114 A CB 0.075 19.024 19.000 -0.085 0.000 1.010 114 A HN 1.863 nan 8.150 nan 0.000 0.493 115 T N -0.011 114.737 114.554 0.323 0.000 2.861 115 T HA 0.507 4.855 4.350 -0.002 0.000 0.287 115 T C -0.637 174.255 174.700 0.321 0.000 1.003 115 T CA -0.672 61.598 62.100 0.282 0.000 0.977 115 T CB 1.293 70.270 68.868 0.181 0.000 0.996 115 T HN 0.616 nan 8.240 nan 0.000 0.448 116 D N 1.882 122.421 120.400 0.232 0.000 2.424 116 D HA 0.191 4.829 4.640 -0.002 0.000 0.244 116 D C -0.161 176.103 176.300 -0.059 0.000 1.134 116 D CA -0.219 53.782 54.000 0.003 0.000 0.881 116 D CB 0.365 41.151 40.800 -0.024 0.000 1.191 116 D HN 0.560 nan 8.370 nan 0.000 0.445 117 I N 3.325 123.810 120.570 -0.141 0.000 2.428 117 I HA 0.099 4.268 4.170 -0.002 0.000 0.289 117 I C 0.518 176.545 176.117 -0.151 0.000 1.019 117 I CA -0.552 60.681 61.300 -0.112 0.000 1.351 117 I CB 0.937 38.909 38.000 -0.047 0.000 1.412 117 I HN 0.388 nan 8.210 nan 0.000 0.513 118 N N 5.367 123.954 118.700 -0.189 0.000 2.558 118 N HA 0.084 4.823 4.740 -0.002 0.000 0.233 118 N C 0.550 175.916 175.510 -0.241 0.000 1.038 118 N CA -0.115 52.820 53.050 -0.191 0.000 0.934 118 N CB 0.808 39.187 38.487 -0.179 0.000 1.175 118 N HN 0.458 nan 8.380 nan 0.000 0.512 119 E N 1.062 121.151 120.200 -0.184 0.000 2.265 119 E HA -0.085 4.264 4.350 -0.002 0.000 0.196 119 E C 1.312 177.770 176.600 -0.236 0.000 0.996 119 E CA 1.051 57.342 56.400 -0.181 0.000 0.832 119 E CB 0.049 29.418 29.700 -0.553 0.000 0.756 119 E HN 0.628 nan 8.360 nan 0.000 0.491 120 c N -0.519 117.944 118.600 -0.228 0.000 2.485 120 c HA 0.015 4.583 4.570 -0.002 0.000 0.278 120 c C 2.573 176.584 174.090 -0.132 0.000 1.356 120 c CA 1.263 57.494 56.329 -0.163 0.000 1.747 120 c CB -0.766 41.674 42.510 -0.116 0.000 2.001 120 c HN 0.625 nan 8.230 nan 0.000 0.501 121 T N -3.295 111.152 114.554 -0.179 0.000 2.955 121 T HA 0.061 4.409 4.350 -0.002 0.000 0.251 121 T C 0.846 175.378 174.700 -0.280 0.000 1.002 121 T CA 0.490 62.482 62.100 -0.179 0.000 0.970 121 T CB -0.356 68.424 68.868 -0.146 0.000 1.091 121 T HN 0.166 nan 8.240 nan 0.000 0.495 122 D N 1.069 121.169 120.400 -0.501 0.000 2.263 122 D HA 0.162 4.800 4.640 -0.002 0.000 0.208 122 D C 0.028 175.802 176.300 -0.876 0.000 0.971 122 D CA 0.763 54.291 54.000 -0.786 0.000 0.867 122 D CB -0.143 39.965 40.800 -1.153 0.000 0.929 122 D HN 0.501 nan 8.370 nan 0.000 0.492 123 F N -1.522 118.371 119.950 -0.095 0.000 2.613 123 F HA 0.259 4.784 4.527 -0.003 0.000 0.342 123 F C 1.628 177.387 175.800 -0.068 0.000 1.066 123 F CA -1.237 56.716 58.000 -0.079 0.000 1.002 123 F CB 0.750 39.697 39.000 -0.089 0.000 1.319 123 F HN -0.433 nan 8.300 nan 0.000 0.495 124 V N -0.414 119.597 119.914 0.161 0.000 2.252 124 V HA -0.225 3.894 4.120 -0.002 0.000 0.249 124 V C 0.009 176.128 176.094 0.042 0.000 1.056 124 V CA 1.705 64.044 62.300 0.065 0.000 1.022 124 V CB -0.648 31.203 31.823 0.047 0.000 0.641 124 V HN 0.600 nan 8.190 nan 0.000 0.445 125 D N -1.129 119.301 120.400 0.050 0.000 2.228 125 D HA 0.483 5.122 4.640 -0.002 0.000 0.247 125 D C -0.517 175.794 176.300 0.019 0.000 0.995 125 D CA -0.389 53.621 54.000 0.017 0.000 0.903 125 D CB 1.997 42.795 40.800 -0.003 0.000 1.205 125 D HN -0.044 nan 8.370 nan 0.000 0.459 126 V N 3.329 123.239 119.914 -0.006 0.000 2.530 126 V HA 0.189 4.308 4.120 -0.002 0.000 0.282 126 V C -1.260 174.818 176.094 -0.026 0.000 1.048 126 V CA -0.931 61.356 62.300 -0.021 0.000 0.997 126 V CB 1.226 33.038 31.823 -0.018 0.000 0.987 126 V HN 0.535 nan 8.190 nan 0.000 0.477 127 P HA 0.118 nan 4.420 nan 0.000 0.258 127 P C -0.257 177.090 177.300 0.078 0.000 1.403 127 P CA 0.119 63.205 63.100 -0.023 0.000 0.826 127 P CB -0.009 31.599 31.700 -0.153 0.000 1.414 128 c N -0.451 118.182 118.600 0.054 0.000 2.797 128 c HA 0.312 4.880 4.570 -0.002 0.000 0.306 128 c C 2.100 176.197 174.090 0.011 0.000 1.207 128 c CA -0.124 56.252 56.329 0.078 0.000 1.507 128 c CB 1.810 44.387 42.510 0.112 0.000 2.028 128 c HN 0.220 nan 8.230 nan 0.000 0.475 129 S N 0.466 116.168 115.700 0.003 0.000 2.387 129 S HA -0.085 4.384 4.470 -0.002 0.000 0.226 129 S C 0.955 175.351 174.600 -0.340 0.000 1.026 129 S CA 1.204 59.334 58.200 -0.116 0.000 0.972 129 S CB -0.246 62.942 63.200 -0.020 0.000 0.814 129 S HN 0.886 nan 8.310 nan 0.000 0.477 130 H N -0.230 118.744 119.070 -0.159 0.000 5.160 130 H HA 0.406 4.961 4.556 -0.002 0.000 0.101 130 H C -0.611 174.667 175.328 -0.083 0.000 1.326 130 H CA -0.505 55.360 56.048 -0.306 0.000 0.614 130 H CB -0.437 28.857 29.762 -0.779 0.000 1.662 130 H HN 0.311 nan 8.280 nan 0.000 0.195 131 F N 1.226 121.247 119.950 0.117 0.000 2.420 131 F HA 0.244 4.769 4.527 -0.003 0.000 0.352 131 F C 0.556 176.362 175.800 0.011 0.000 1.108 131 F CA -1.075 56.947 58.000 0.035 0.000 1.162 131 F CB 0.325 39.337 39.000 0.020 0.000 1.118 131 F HN 0.136 nan 8.300 nan 0.000 0.510 132 c N 5.415 124.113 118.600 0.163 0.000 2.355 132 c HA 0.529 5.097 4.570 -0.002 0.000 0.332 132 c C -0.417 173.635 174.090 -0.064 0.000 1.255 132 c CA -0.607 55.755 56.329 0.054 0.000 1.792 132 c CB -0.216 42.309 42.510 0.025 0.000 2.300 132 c HN 0.801 nan 8.230 nan 0.000 0.515 133 N N 4.543 123.103 118.700 -0.233 0.000 2.569 133 N HA 0.161 4.900 4.740 -0.002 0.000 0.254 133 N C -1.204 174.173 175.510 -0.223 0.000 1.004 133 N CA -0.187 52.605 53.050 -0.429 0.000 0.904 133 N CB 1.264 38.993 38.487 -1.264 0.000 1.165 133 N HN 0.767 nan 8.380 nan 0.000 0.513 134 N N 2.253 120.916 118.700 -0.061 0.000 2.530 134 N HA 0.325 5.064 4.740 -0.002 0.000 0.273 134 N C -0.963 174.633 175.510 0.143 0.000 1.173 134 N CA 0.014 53.068 53.050 0.005 0.000 0.967 134 N CB 0.484 38.944 38.487 -0.045 0.000 1.109 134 N HN 0.391 nan 8.380 nan 0.000 0.453 135 F N 0.440 120.435 119.950 0.075 0.000 2.692 135 F HA 0.592 5.118 4.527 -0.002 0.000 0.320 135 F C -0.679 175.156 175.800 0.060 0.000 1.123 135 F CA -1.324 56.732 58.000 0.093 0.000 0.961 135 F CB 0.699 39.801 39.000 0.170 0.000 1.383 135 F HN 0.164 nan 8.300 nan 0.000 0.483 136 I N 1.987 122.763 120.570 0.343 0.000 2.494 136 I HA 0.353 4.521 4.170 -0.002 0.000 0.289 136 I C 1.042 177.227 176.117 0.113 0.000 1.106 136 I CA 1.100 62.505 61.300 0.176 0.000 1.369 136 I CB 0.229 38.392 38.000 0.273 0.000 1.410 136 I HN 1.089 nan 8.210 nan 0.000 0.523 137 G N 4.084 112.669 108.800 -0.358 0.000 2.232 137 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.226 137 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.226 137 G C 0.278 174.924 174.900 -0.423 0.000 0.996 137 G CA -0.251 44.582 45.100 -0.444 0.000 0.626 137 G HN 1.064 nan 8.290 nan 0.000 0.509 138 G N -1.117 107.157 108.800 -0.877 0.000 2.588 138 G HA2 0.857 4.815 3.960 -0.002 0.000 0.281 138 G HA3 0.857 4.815 3.960 -0.002 0.000 0.281 138 G C -1.051 173.177 174.900 -1.119 0.000 1.223 138 G CA 0.227 44.795 45.100 -0.887 0.000 0.871 138 G HN 1.812 nan 8.290 nan 0.000 0.492 139 Y N -1.585 118.252 120.300 -0.771 0.000 2.702 139 Y HA 0.764 5.312 4.550 -0.002 0.000 0.336 139 Y C -1.672 174.419 175.900 0.318 0.000 1.203 139 Y CA -2.369 55.597 58.100 -0.223 0.000 1.072 139 Y CB 0.953 39.313 38.460 -0.167 0.000 1.327 139 Y HN 1.316 nan 8.280 nan 0.000 0.456 140 F N -0.723 119.368 119.950 0.236 0.000 2.619 140 F HA 0.832 5.358 4.527 -0.002 0.000 0.308 140 F C -1.476 174.450 175.800 0.210 0.000 1.097 140 F CA -1.628 56.431 58.000 0.098 0.000 0.953 140 F CB 0.930 40.017 39.000 0.146 0.000 1.287 140 F HN 0.762 nan 8.300 nan 0.000 0.446 141 c N 2.018 120.806 118.600 0.314 0.000 2.398 141 c HA 0.877 5.446 4.570 -0.002 0.000 0.364 141 c C 0.269 174.545 174.090 0.309 0.000 1.219 141 c CA -0.045 56.428 56.329 0.241 0.000 2.312 141 c CB 0.871 43.504 42.510 0.205 0.000 2.428 141 c HN 1.011 nan 8.230 nan 0.000 0.564 142 S N 0.446 116.283 115.700 0.228 0.000 2.685 142 S HA 0.849 5.317 4.470 -0.002 0.000 0.282 142 S C -1.010 173.579 174.600 -0.017 0.000 1.159 142 S CA -0.615 57.719 58.200 0.223 0.000 0.833 142 S CB 0.867 64.294 63.200 0.377 0.000 1.151 142 S HN 0.817 nan 8.310 nan 0.000 0.485 143 c N 0.919 119.471 118.600 -0.081 0.000 2.913 143 c HA 0.805 5.374 4.570 -0.002 0.000 0.322 143 c C -2.559 171.327 174.090 -0.340 0.000 1.292 143 c CA -1.264 54.799 56.329 -0.444 0.000 1.649 143 c CB 1.090 43.419 42.510 -0.301 0.000 2.139 143 c HN 0.763 nan 8.230 nan 0.000 0.475 144 P HA 0.236 nan 4.420 nan 0.000 0.272 144 P C -2.539 174.746 177.300 -0.024 0.000 1.240 144 P CA -0.680 62.275 63.100 -0.242 0.000 0.791 144 P CB -0.187 31.122 31.700 -0.652 0.000 0.978 145 P HA -0.038 nan 4.420 nan 0.000 0.268 145 P C -0.067 177.354 177.300 0.203 0.000 1.205 145 P CA 0.537 63.714 63.100 0.129 0.000 0.771 145 P CB 0.342 32.105 31.700 0.105 0.000 0.858 146 E N -1.655 118.646 120.200 0.169 0.000 4.129 146 E HA -0.219 4.129 4.350 -0.002 0.000 0.354 146 E C -0.560 176.125 176.600 0.142 0.000 0.673 146 E CA 0.912 57.397 56.400 0.141 0.000 1.347 146 E CB -1.639 28.125 29.700 0.107 0.000 1.722 146 E HN 0.490 nan 8.360 nan 0.000 0.410 147 Y N 0.046 120.326 120.300 -0.034 0.000 2.496 147 Y HA 0.606 5.155 4.550 -0.002 0.000 0.331 147 Y C 0.266 176.151 175.900 -0.026 0.000 1.140 147 Y CA -0.930 57.107 58.100 -0.104 0.000 1.166 147 Y CB 0.855 39.139 38.460 -0.293 0.000 1.249 147 Y HN 0.040 nan 8.280 nan 0.000 0.479 148 F N 0.337 120.274 119.950 -0.022 0.000 2.593 148 F HA 0.725 5.252 4.527 -0.001 0.000 0.320 148 F C -1.825 173.902 175.800 -0.121 0.000 1.060 148 F CA -1.597 56.361 58.000 -0.070 0.000 0.940 148 F CB 0.797 39.735 39.000 -0.103 0.000 1.268 148 F HN 0.248 nan 8.300 nan 0.000 0.475 149 L N 3.867 125.084 121.223 -0.010 0.000 2.292 149 L HA 0.381 4.719 4.340 -0.002 0.000 0.284 149 L C 0.078 176.956 176.870 0.012 0.000 1.065 149 L CA -0.077 54.714 54.840 -0.082 0.000 0.806 149 L CB 0.107 42.201 42.059 0.059 0.000 1.175 149 L HN 0.623 nan 8.230 nan 0.000 0.431 150 H N 2.837 121.893 119.070 -0.022 0.000 2.730 150 H HA 0.042 4.596 4.556 -0.002 0.000 0.376 150 H C 0.230 175.638 175.328 0.133 0.000 1.299 150 H CA 0.077 56.195 56.048 0.117 0.000 1.447 150 H CB 0.770 30.549 29.762 0.030 0.000 1.493 150 H HN 0.647 nan 8.280 nan 0.000 0.619 151 D N 0.378 120.957 120.400 0.299 0.000 2.309 151 D HA -0.138 4.500 4.640 -0.002 0.000 0.212 151 D C 1.190 177.566 176.300 0.128 0.000 0.968 151 D CA 0.980 55.084 54.000 0.172 0.000 0.882 151 D CB -0.231 40.651 40.800 0.136 0.000 0.918 151 D HN 0.600 nan 8.370 nan 0.000 0.503 152 D N -0.251 120.228 120.400 0.133 0.000 2.363 152 D HA -0.152 4.487 4.640 -0.002 0.000 0.226 152 D C 0.992 177.351 176.300 0.098 0.000 1.020 152 D CA 0.107 54.162 54.000 0.092 0.000 0.892 152 D CB -0.194 40.646 40.800 0.067 0.000 0.900 152 D HN -0.106 nan 8.370 nan 0.000 0.531 153 M N -1.316 118.353 119.600 0.115 0.000 2.762 153 M HA -0.282 4.197 4.480 -0.002 0.000 0.190 153 M C 0.949 177.320 176.300 0.118 0.000 0.586 153 M CA 1.059 56.423 55.300 0.106 0.000 0.620 153 M CB -2.262 30.383 32.600 0.075 0.000 2.269 153 M HN 0.511 nan 8.290 nan 0.000 0.563 154 K N -0.549 119.925 120.400 0.123 0.000 2.485 154 K HA 0.169 4.488 4.320 -0.002 0.000 0.200 154 K C 0.441 177.108 176.600 0.112 0.000 1.352 154 K CA 0.053 56.415 56.287 0.126 0.000 0.953 154 K CB 0.841 33.408 32.500 0.112 0.000 1.387 154 K HN 0.321 nan 8.250 nan 0.000 0.512 155 N N 0.792 119.567 118.700 0.125 0.000 2.443 155 N HA 0.220 4.958 4.740 -0.002 0.000 0.295 155 N C -1.040 174.545 175.510 0.124 0.000 1.076 155 N CA -0.346 52.794 53.050 0.150 0.000 0.919 155 N CB 1.711 40.294 38.487 0.161 0.000 1.176 155 N HN 0.156 nan 8.380 nan 0.000 0.487 156 c N 0.675 119.326 118.600 0.086 0.000 2.366 156 c HA 0.894 5.462 4.570 -0.002 0.000 0.345 156 c C 1.058 175.032 174.090 -0.195 0.000 1.209 156 c CA -0.458 55.771 56.329 -0.166 0.000 2.050 156 c CB 0.813 43.179 42.510 -0.239 0.000 2.359 156 c HN 0.801 nan 8.230 nan 0.000 0.527 157 G N 0.246 108.618 108.800 -0.713 0.000 2.727 157 G HA2 0.786 4.745 3.960 -0.002 0.000 0.289 157 G HA3 0.786 4.745 3.960 -0.002 0.000 0.289 157 G C -1.148 173.365 174.900 -0.644 0.000 1.418 157 G CA -0.288 44.463 45.100 -0.581 0.000 0.818 157 G HN 1.153 nan 8.290 nan 0.000 0.486 158 V N -2.050 117.659 119.914 -0.342 0.000 3.074 158 V HA 0.678 4.796 4.120 -0.002 0.000 0.314 158 V C -0.429 175.710 176.094 0.074 0.000 1.117 158 V CA -1.405 60.772 62.300 -0.205 0.000 1.014 158 V CB 1.868 33.417 31.823 -0.455 0.000 1.057 158 V HN 0.655 nan 8.190 nan 0.000 0.438 159 N N 0.000 118.745 118.700 0.075 0.000 1.763 159 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 159 N CA 0.000 53.079 53.050 0.049 0.000 0.885 159 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 159 N HN 0.000 nan 8.380 nan 0.000 0.667