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 2av4_1_A DATA FIRST_RESID 5 DATA SEQUENCE HHXXXXXXXX XXXXXXXMLQ HLNSGWAVDQ AIVNEDERLV CIRFGHDYDP DATA SEQUENCE DCMKMDELLY KVADDIKNFC VIYLVDITEV PDFNTMYELY DPVSVMFFYR DATA SEQUENCE NKHMMIDLGT GNNNKINWPM NNKQEFIDIV ETIFRGARKG RGLVISPKDY 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.494 175.328 0.277 0.000 0.993 5 H CA 0.000 56.202 56.048 0.256 0.000 1.023 5 H CB 0.000 29.855 29.762 0.155 0.000 1.292 23 L N 2.700 123.934 121.223 0.018 0.000 2.461 23 L HA 0.152 4.493 4.340 0.001 0.000 0.272 23 L C 0.270 177.092 176.870 -0.081 0.000 1.197 23 L CA -0.042 54.661 54.840 -0.227 0.000 0.836 23 L CB 0.528 42.251 42.059 -0.560 0.000 1.105 23 L HN 0.637 nan 8.230 nan 0.000 0.477 24 Q N 2.005 121.739 119.800 -0.110 0.000 2.293 24 Q HA 0.120 4.461 4.340 0.001 0.000 0.263 24 Q C -0.866 175.185 176.000 0.085 0.000 1.002 24 Q CA 0.153 55.983 55.803 0.046 0.000 0.910 24 Q CB 0.481 29.289 28.738 0.117 0.000 1.185 24 Q HN 0.362 nan 8.270 nan 0.000 0.401 25 H N 2.518 121.633 119.070 0.076 0.000 2.582 25 H HA 0.373 4.929 4.556 0.001 0.000 0.345 25 H C -0.739 174.636 175.328 0.078 0.000 1.104 25 H CA -0.031 56.057 56.048 0.068 0.000 1.390 25 H CB 0.646 30.442 29.762 0.057 0.000 1.461 25 H HN 0.564 nan 8.280 nan 0.000 0.551 26 L N 3.305 124.619 121.223 0.151 0.000 2.296 26 L HA 0.302 4.643 4.340 0.001 0.000 0.286 26 L C 0.269 177.232 176.870 0.154 0.000 1.023 26 L CA -0.270 54.625 54.840 0.092 0.000 0.812 26 L CB 1.336 43.356 42.059 -0.064 0.000 1.223 26 L HN 0.757 nan 8.230 nan 0.000 0.421 27 N N 0.921 119.711 118.700 0.148 0.000 2.238 27 N HA 0.088 4.828 4.740 0.001 0.000 0.222 27 N C -0.668 174.924 175.510 0.138 0.000 1.133 27 N CA -0.204 52.928 53.050 0.138 0.000 0.854 27 N CB 0.666 39.212 38.487 0.099 0.000 1.041 27 N HN 0.646 nan 8.380 nan 0.000 0.510 28 S N -3.089 112.717 115.700 0.176 0.000 2.565 28 S HA 0.419 4.889 4.470 0.001 0.000 0.274 28 S C 0.877 175.636 174.600 0.266 0.000 1.144 28 S CA -0.751 57.565 58.200 0.192 0.000 0.849 28 S CB 0.904 64.219 63.200 0.192 0.000 1.103 28 S HN 0.004 nan 8.310 nan 0.000 0.455 29 G N 0.381 109.321 108.800 0.232 0.000 2.442 29 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 29 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 29 G C 0.957 176.087 174.900 0.384 0.000 1.141 29 G CA 0.887 46.175 45.100 0.313 0.000 0.763 29 G HN 0.818 nan 8.290 nan 0.000 0.554 30 W N 1.700 123.071 121.300 0.118 0.000 2.333 30 W HA -0.070 4.591 4.660 0.001 0.000 0.316 30 W C 2.781 179.333 176.519 0.055 0.000 1.215 30 W CA 2.567 59.960 57.345 0.081 0.000 1.278 30 W CB -0.188 29.294 29.460 0.037 0.000 1.154 30 W HN 0.246 nan 8.180 nan 0.000 0.486 31 A N -0.328 122.713 122.820 0.369 0.000 1.902 31 A HA -0.197 4.123 4.320 0.001 0.000 0.217 31 A C 1.984 179.469 177.584 -0.166 0.000 1.181 31 A CA 2.387 54.494 52.037 0.117 0.000 0.623 31 A CB -1.259 17.863 19.000 0.204 0.000 0.818 31 A HN 0.215 nan 8.150 nan 0.000 0.443 32 V N 0.676 120.554 119.914 -0.060 0.000 2.261 32 V HA -0.268 3.852 4.120 0.001 0.000 0.246 32 V C 2.235 178.106 176.094 -0.370 0.000 1.047 32 V CA 2.307 64.454 62.300 -0.255 0.000 1.015 32 V CB -0.902 30.824 31.823 -0.162 0.000 0.642 32 V HN 0.500 nan 8.190 nan 0.000 0.446 33 D N -0.409 119.905 120.400 -0.143 0.000 2.116 33 D HA -0.191 4.449 4.640 0.001 0.000 0.193 33 D C 2.361 178.452 176.300 -0.348 0.000 0.998 33 D CA 1.286 55.202 54.000 -0.140 0.000 0.836 33 D CB -0.277 40.487 40.800 -0.060 0.000 0.951 33 D HN 0.396 nan 8.370 nan 0.000 0.449 34 Q N 0.129 119.615 119.800 -0.523 0.000 2.084 34 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 34 Q C 2.228 177.983 176.000 -0.408 0.000 0.978 34 Q CA 1.180 56.640 55.803 -0.572 0.000 0.844 34 Q CB -0.424 27.769 28.738 -0.909 0.000 0.898 34 Q HN 0.278 nan 8.270 nan 0.000 0.426 35 A N 0.584 123.124 122.820 -0.467 0.000 1.930 35 A HA -0.114 4.207 4.320 0.001 0.000 0.217 35 A C 2.144 179.511 177.584 -0.362 0.000 1.175 35 A CA 0.939 52.675 52.037 -0.502 0.000 0.627 35 A CB -0.501 17.877 19.000 -1.037 0.000 0.815 35 A HN 0.287 nan 8.150 nan 0.000 0.443 36 I N 0.001 120.309 120.570 -0.437 0.000 2.193 36 I HA -0.166 4.005 4.170 0.001 0.000 0.240 36 I C 2.474 178.461 176.117 -0.217 0.000 1.084 36 I CA 1.464 62.526 61.300 -0.397 0.000 1.365 36 I CB -0.266 37.284 38.000 -0.750 0.000 1.064 36 I HN 0.306 nan 8.210 nan 0.000 0.410 37 V N -1.137 118.657 119.914 -0.200 0.000 2.809 37 V HA -0.049 4.071 4.120 0.001 0.000 0.256 37 V C 1.579 177.610 176.094 -0.104 0.000 1.080 37 V CA 1.603 63.833 62.300 -0.116 0.000 1.102 37 V CB -0.767 31.000 31.823 -0.093 0.000 0.705 37 V HN 0.382 nan 8.190 nan 0.000 0.475 38 N N 0.617 119.243 118.700 -0.124 0.000 2.373 38 N HA 0.096 4.836 4.740 0.001 0.000 0.181 38 N C 0.523 176.003 175.510 -0.051 0.000 1.082 38 N CA 0.435 53.434 53.050 -0.085 0.000 0.885 38 N CB 0.144 38.575 38.487 -0.093 0.000 0.977 38 N HN 0.688 nan 8.380 nan 0.000 0.462 39 E N 1.377 121.548 120.200 -0.049 0.000 2.089 39 E HA 0.120 4.471 4.350 0.001 0.000 0.284 39 E C -0.244 176.328 176.600 -0.046 0.000 1.023 39 E CA -0.076 56.316 56.400 -0.014 0.000 0.819 39 E CB 0.488 30.206 29.700 0.030 0.000 1.076 39 E HN -0.048 nan 8.360 nan 0.000 0.396 40 D N 3.777 124.158 120.400 -0.032 0.000 2.355 40 D HA 0.012 4.653 4.640 0.001 0.000 0.206 40 D C 0.580 176.863 176.300 -0.028 0.000 1.010 40 D CA 0.449 54.408 54.000 -0.068 0.000 0.875 40 D CB 0.523 41.304 40.800 -0.033 0.000 0.966 40 D HN 0.577 nan 8.370 nan 0.000 0.512 41 E N 0.238 120.483 120.200 0.074 0.000 2.132 41 E HA 0.132 4.483 4.350 0.001 0.000 0.193 41 E C 0.558 177.393 176.600 0.391 0.000 0.951 41 E CA 0.239 56.759 56.400 0.201 0.000 0.843 41 E CB 0.820 30.612 29.700 0.153 0.000 0.807 41 E HN 0.045 nan 8.360 nan 0.000 0.467 42 R N 0.823 121.495 120.500 0.287 0.000 2.643 42 R HA 0.337 4.678 4.340 0.001 0.000 0.272 42 R C -0.552 176.009 176.300 0.434 0.000 0.995 42 R CA -0.951 55.346 56.100 0.328 0.000 1.032 42 R CB 1.117 31.473 30.300 0.092 0.000 1.126 42 R HN -0.035 nan 8.270 nan 0.000 0.505 43 L N 1.687 123.209 121.223 0.499 0.000 2.490 43 L HA 0.062 4.402 4.340 0.001 0.000 0.274 43 L C -0.727 176.323 176.870 0.300 0.000 1.201 43 L CA 0.441 55.573 54.840 0.487 0.000 0.869 43 L CB 0.951 43.278 42.059 0.447 0.000 1.123 43 L HN 0.276 nan 8.230 nan 0.000 0.484 44 V N 5.237 125.343 119.914 0.321 0.000 2.370 44 V HA 0.247 4.367 4.120 0.001 0.000 0.279 44 V C -0.110 176.130 176.094 0.242 0.000 1.029 44 V CA -0.609 61.840 62.300 0.249 0.000 0.870 44 V CB 1.174 33.136 31.823 0.230 0.000 0.984 44 V HN 0.932 nan 8.190 nan 0.000 0.451 45 C N 7.815 127.166 119.300 0.084 0.000 2.281 45 C HA 0.677 5.138 4.460 0.001 0.000 0.323 45 C C -0.210 174.668 174.990 -0.186 0.000 1.270 45 C CA -0.574 58.357 59.018 -0.146 0.000 1.559 45 C CB -0.961 26.713 27.740 -0.110 0.000 2.239 45 C HN 0.813 nan 8.230 nan 0.000 0.488 46 I N 6.856 127.257 120.570 -0.281 0.000 2.362 46 I HA 0.440 4.611 4.170 0.001 0.000 0.289 46 I C 0.175 175.978 176.117 -0.523 0.000 0.994 46 I CA -0.390 60.651 61.300 -0.431 0.000 1.158 46 I CB 0.975 38.583 38.000 -0.653 0.000 1.315 46 I HN 0.522 nan 8.210 nan 0.000 0.451 47 R N 7.096 127.316 120.500 -0.467 0.000 2.230 47 R HA 0.311 4.652 4.340 0.001 0.000 0.337 47 R C -1.583 174.512 176.300 -0.341 0.000 1.063 47 R CA -0.498 55.390 56.100 -0.354 0.000 0.935 47 R CB 0.149 30.273 30.300 -0.292 0.000 1.121 47 R HN 0.315 nan 8.270 nan 0.000 0.486 48 F N 2.434 122.318 119.950 -0.110 0.000 2.421 48 F HA 0.497 5.025 4.527 0.001 0.000 0.358 48 F C 1.187 176.935 175.800 -0.087 0.000 1.115 48 F CA 0.208 58.177 58.000 -0.051 0.000 1.160 48 F CB 1.726 40.723 39.000 -0.005 0.000 1.123 48 F HN 0.579 nan 8.300 nan 0.000 0.508 49 G N 1.665 110.517 108.800 0.087 0.000 2.684 49 G HA2 0.341 4.301 3.960 0.001 0.000 0.290 49 G HA3 0.341 4.301 3.960 0.001 0.000 0.290 49 G C -1.876 173.024 174.900 0.001 0.000 1.425 49 G CA -0.898 44.169 45.100 -0.056 0.000 0.822 49 G HN 0.622 nan 8.290 nan 0.000 0.482 50 H N 1.044 120.063 119.070 -0.086 0.000 2.969 50 H HA 0.185 4.741 4.556 0.000 0.000 0.269 50 H C 0.210 175.351 175.328 -0.312 0.000 1.223 50 H CA -0.619 55.286 56.048 -0.239 0.000 1.400 50 H CB 1.273 30.773 29.762 -0.437 0.000 1.500 50 H HN 0.385 nan 8.280 nan 0.000 0.486 51 D N 1.825 122.225 120.400 -0.001 0.000 2.158 51 D HA -0.246 4.394 4.640 0.001 0.000 0.197 51 D C 1.739 178.055 176.300 0.027 0.000 0.995 51 D CA 1.403 55.431 54.000 0.046 0.000 0.846 51 D CB -0.137 40.759 40.800 0.159 0.000 0.941 51 D HN 0.747 nan 8.370 nan 0.000 0.456 52 Y N 0.071 120.437 120.300 0.108 0.000 2.439 52 Y HA 0.044 4.594 4.550 0.000 0.000 0.292 52 Y C 0.652 176.600 175.900 0.080 0.000 1.130 52 Y CA 0.104 58.251 58.100 0.078 0.000 1.254 52 Y CB -0.768 37.728 38.460 0.061 0.000 1.000 52 Y HN -0.207 nan 8.280 nan 0.000 0.554 53 D N 2.602 122.788 120.400 -0.357 0.000 2.455 53 D HA -0.021 4.620 4.640 0.001 0.000 0.241 53 D C -1.687 174.616 176.300 0.004 0.000 1.138 53 D CA -1.297 52.626 54.000 -0.129 0.000 0.877 53 D CB 1.593 42.270 40.800 -0.205 0.000 1.187 53 D HN 0.069 nan 8.370 nan 0.000 0.451 54 P HA -0.114 nan 4.420 nan 0.000 0.218 54 P C 0.634 177.948 177.300 0.024 0.000 1.148 54 P CA 0.862 63.991 63.100 0.049 0.000 0.822 54 P CB 0.325 32.061 31.700 0.061 0.000 0.784 55 D N -1.510 118.900 120.400 0.017 0.000 2.144 55 D HA -0.120 4.521 4.640 0.001 0.000 0.200 55 D C 2.024 178.306 176.300 -0.030 0.000 0.978 55 D CA 0.769 54.773 54.000 0.007 0.000 0.833 55 D CB -1.069 39.744 40.800 0.021 0.000 0.961 55 D HN 0.127 nan 8.370 nan 0.000 0.470 56 C N 0.384 119.655 119.300 -0.048 0.000 2.453 56 C HA -0.042 4.418 4.460 0.001 0.000 0.277 56 C C 2.740 177.706 174.990 -0.040 0.000 1.262 56 C CA 0.470 59.448 59.018 -0.067 0.000 1.718 56 C CB -1.015 26.674 27.740 -0.085 0.000 2.031 56 C HN 0.281 nan 8.230 nan 0.000 0.480 57 M N 0.337 119.931 119.600 -0.010 0.000 2.108 57 M HA -0.172 4.309 4.480 0.001 0.000 0.261 57 M C 2.249 178.547 176.300 -0.004 0.000 1.066 57 M CA 1.899 57.205 55.300 0.011 0.000 1.107 57 M CB -0.482 32.136 32.600 0.030 0.000 1.356 57 M HN 0.378 nan 8.290 nan 0.000 0.406 58 K N -0.161 120.232 120.400 -0.012 0.000 2.032 58 K HA -0.197 4.124 4.320 0.001 0.000 0.209 58 K C 1.956 178.519 176.600 -0.062 0.000 1.048 58 K CA 1.596 57.870 56.287 -0.021 0.000 0.927 58 K CB -0.300 32.196 32.500 -0.006 0.000 0.712 58 K HN 0.154 nan 8.250 nan 0.000 0.441 59 M N 1.803 121.347 119.600 -0.095 0.000 2.108 59 M HA -0.176 4.304 4.480 0.001 0.000 0.261 59 M C 1.028 177.221 176.300 -0.178 0.000 1.066 59 M CA 1.793 56.987 55.300 -0.176 0.000 1.107 59 M CB -0.262 32.214 32.600 -0.205 0.000 1.356 59 M HN 0.023 nan 8.290 nan 0.000 0.406 60 D N -0.028 120.313 120.400 -0.098 0.000 2.144 60 D HA -0.164 4.477 4.640 0.001 0.000 0.199 60 D C 1.924 178.266 176.300 0.070 0.000 0.984 60 D CA 1.400 55.380 54.000 -0.032 0.000 0.834 60 D CB -0.300 40.534 40.800 0.056 0.000 0.955 60 D HN 0.566 nan 8.370 nan 0.000 0.465 61 E N -0.044 120.177 120.200 0.036 0.000 2.085 61 E HA -0.172 4.178 4.350 0.001 0.000 0.194 61 E C 2.039 178.645 176.600 0.010 0.000 0.994 61 E CA 0.402 56.830 56.400 0.046 0.000 0.801 61 E CB -0.095 29.605 29.700 -0.001 0.000 0.743 61 E HN 0.132 nan 8.360 nan 0.000 0.453 62 L N 1.153 122.323 121.223 -0.088 0.000 2.017 62 L HA -0.167 4.174 4.340 0.001 0.000 0.208 62 L C 2.094 178.830 176.870 -0.224 0.000 1.073 62 L CA 1.552 56.290 54.840 -0.169 0.000 0.745 62 L CB -0.511 41.380 42.059 -0.280 0.000 0.894 62 L HN 0.111 nan 8.230 nan 0.000 0.432 63 L N -1.854 119.192 121.223 -0.296 0.000 2.042 63 L HA -0.289 4.051 4.340 0.001 0.000 0.210 63 L C 2.497 179.220 176.870 -0.244 0.000 1.076 63 L CA 1.623 56.263 54.840 -0.333 0.000 0.749 63 L CB -0.813 41.015 42.059 -0.385 0.000 0.893 63 L HN 0.268 nan 8.230 nan 0.000 0.432 64 Y N 0.296 120.513 120.300 -0.140 0.000 2.224 64 Y HA -0.242 4.308 4.550 0.001 0.000 0.289 64 Y C 2.619 178.469 175.900 -0.082 0.000 1.146 64 Y CA 1.378 59.418 58.100 -0.100 0.000 1.182 64 Y CB -0.097 38.316 38.460 -0.079 0.000 0.983 64 Y HN 0.067 nan 8.280 nan 0.000 0.524 65 K N -0.526 119.916 120.400 0.069 0.000 2.148 65 K HA -0.110 4.211 4.320 0.001 0.000 0.204 65 K C 1.773 178.378 176.600 0.008 0.000 1.050 65 K CA 1.607 57.913 56.287 0.030 0.000 0.942 65 K CB -0.131 32.376 32.500 0.012 0.000 0.724 65 K HN 0.329 nan 8.250 nan 0.000 0.446 66 V N -3.330 116.575 119.914 -0.016 0.000 3.590 66 V HA 0.260 4.380 4.120 0.001 0.000 0.265 66 V C 1.924 177.994 176.094 -0.040 0.000 1.239 66 V CA 0.752 63.057 62.300 0.009 0.000 1.117 66 V CB 0.173 32.058 31.823 0.103 0.000 0.818 66 V HN 0.092 nan 8.190 nan 0.000 0.451 67 A N 1.276 124.044 122.820 -0.086 0.000 1.908 67 A HA -0.283 4.038 4.320 0.001 0.000 0.218 67 A C 1.918 179.417 177.584 -0.143 0.000 1.181 67 A CA 2.444 54.392 52.037 -0.147 0.000 0.627 67 A CB -0.862 18.014 19.000 -0.206 0.000 0.818 67 A HN 0.642 nan 8.150 nan 0.000 0.445 68 D N -0.459 119.887 120.400 -0.091 0.000 2.117 68 D HA -0.132 4.509 4.640 0.001 0.000 0.198 68 D C 1.311 177.558 176.300 -0.088 0.000 0.982 68 D CA 1.325 55.277 54.000 -0.081 0.000 0.828 68 D CB -0.128 40.648 40.800 -0.040 0.000 0.967 68 D HN 0.351 nan 8.370 nan 0.000 0.464 69 D N 0.064 120.426 120.400 -0.064 0.000 2.149 69 D HA -0.137 4.503 4.640 0.001 0.000 0.198 69 D C 1.961 178.191 176.300 -0.117 0.000 0.990 69 D CA 1.054 55.029 54.000 -0.043 0.000 0.839 69 D CB -0.251 40.554 40.800 0.007 0.000 0.948 69 D HN 0.578 nan 8.370 nan 0.000 0.460 70 I N -1.392 119.014 120.570 -0.273 0.000 3.956 70 I HA 0.127 4.297 4.170 0.001 0.000 0.333 70 I C 1.712 177.317 176.117 -0.852 0.000 1.302 70 I CA -0.164 60.675 61.300 -0.768 0.000 1.122 70 I CB -0.009 37.548 38.000 -0.739 0.000 1.013 70 I HN -0.170 nan 8.210 nan 0.000 0.405 71 K N 0.821 120.964 120.400 -0.428 0.000 2.280 71 K HA -0.133 4.188 4.320 0.001 0.000 0.202 71 K C 1.323 177.754 176.600 -0.282 0.000 1.047 71 K CA 1.304 57.399 56.287 -0.320 0.000 0.942 71 K CB -0.505 31.879 32.500 -0.194 0.000 0.739 71 K HN 0.391 nan 8.250 nan 0.000 0.457 72 N N 0.378 118.928 118.700 -0.251 0.000 2.331 72 N HA -0.075 4.666 4.740 0.001 0.000 0.180 72 N C 0.924 176.370 175.510 -0.106 0.000 1.019 72 N CA 1.297 54.289 53.050 -0.097 0.000 0.881 72 N CB 0.111 38.621 38.487 0.038 0.000 0.972 72 N HN 0.495 nan 8.380 nan 0.000 0.435 73 F N -2.012 117.727 119.950 -0.350 0.000 2.746 73 F HA 0.468 4.995 4.527 0.001 0.000 0.320 73 F C 0.060 175.563 175.800 -0.496 0.000 1.097 73 F CA -1.012 56.560 58.000 -0.713 0.000 1.195 73 F CB -0.220 37.909 39.000 -1.452 0.000 1.056 73 F HN -0.201 nan 8.300 nan 0.000 0.562 74 C N 1.354 120.323 119.300 -0.552 0.000 2.811 74 C HA 0.768 5.228 4.460 0.001 0.000 0.352 74 C C -1.200 173.625 174.990 -0.274 0.000 1.098 74 C CA -0.868 57.963 59.018 -0.311 0.000 1.295 74 C CB 0.895 28.443 27.740 -0.320 0.000 1.758 74 C HN 0.257 nan 8.230 nan 0.000 0.488 75 V N 7.604 127.410 119.914 -0.180 0.000 2.459 75 V HA 0.682 4.803 4.120 0.001 0.000 0.295 75 V C -0.412 175.464 176.094 -0.363 0.000 1.029 75 V CA -0.363 61.759 62.300 -0.297 0.000 0.874 75 V CB 1.628 33.279 31.823 -0.288 0.000 0.985 75 V HN 0.801 nan 8.190 nan 0.000 0.438 76 I N 7.248 127.526 120.570 -0.487 0.000 2.377 76 I HA 0.500 4.670 4.170 0.001 0.000 0.293 76 I C -1.200 174.531 176.117 -0.642 0.000 0.987 76 I CA -0.468 60.571 61.300 -0.435 0.000 1.185 76 I CB 1.635 39.426 38.000 -0.347 0.000 1.341 76 I HN 0.551 nan 8.210 nan 0.000 0.455 77 Y N 5.476 125.610 120.300 -0.277 0.000 2.485 77 Y HA 0.629 5.180 4.550 0.001 0.000 0.345 77 Y C -0.412 175.250 175.900 -0.397 0.000 0.998 77 Y CA -0.844 57.074 58.100 -0.304 0.000 1.059 77 Y CB 1.734 40.026 38.460 -0.281 0.000 1.234 77 Y HN 0.252 nan 8.280 nan 0.000 0.461 78 L N 3.091 124.142 121.223 -0.286 0.000 2.317 78 L HA 0.791 5.131 4.340 0.001 0.000 0.281 78 L C -1.066 175.565 176.870 -0.400 0.000 1.024 78 L CA -1.112 53.438 54.840 -0.484 0.000 0.810 78 L CB 1.580 43.134 42.059 -0.841 0.000 1.240 78 L HN 0.302 nan 8.230 nan 0.000 0.427 79 V N 1.234 120.995 119.914 -0.255 0.000 2.525 79 V HA 0.211 4.332 4.120 0.001 0.000 0.299 79 V C -0.745 175.429 176.094 0.132 0.000 1.034 79 V CA -0.591 61.699 62.300 -0.017 0.000 0.863 79 V CB 2.074 33.855 31.823 -0.070 0.000 0.999 79 V HN 0.662 nan 8.190 nan 0.000 0.423 80 D N 4.562 125.109 120.400 0.245 0.000 2.393 80 D HA 0.214 4.855 4.640 0.001 0.000 0.232 80 D C 1.199 177.641 176.300 0.237 0.000 1.192 80 D CA -0.402 53.740 54.000 0.237 0.000 0.882 80 D CB 1.185 42.125 40.800 0.234 0.000 1.038 80 D HN 0.633 nan 8.370 nan 0.000 0.499 81 I N 1.372 122.101 120.570 0.264 0.000 3.176 81 I HA -0.086 4.084 4.170 0.001 0.000 0.275 81 I C 1.661 177.898 176.117 0.200 0.000 1.298 81 I CA 0.861 62.318 61.300 0.263 0.000 1.445 81 I CB -0.429 37.731 38.000 0.267 0.000 1.075 81 I HN 0.255 nan 8.210 nan 0.000 0.482 82 T N -1.752 112.921 114.554 0.199 0.000 2.985 82 T HA 0.015 4.366 4.350 0.001 0.000 0.266 82 T C 1.660 176.419 174.700 0.098 0.000 1.076 82 T CA 0.842 63.015 62.100 0.122 0.000 1.135 82 T CB -0.139 68.802 68.868 0.121 0.000 0.890 82 T HN 0.396 nan 8.240 nan 0.000 0.480 83 E N 0.805 121.076 120.200 0.118 0.000 2.166 83 E HA 0.182 4.533 4.350 0.001 0.000 0.192 83 E C 0.374 177.030 176.600 0.093 0.000 0.967 83 E CA 0.422 56.878 56.400 0.094 0.000 0.840 83 E CB 0.454 30.211 29.700 0.095 0.000 0.795 83 E HN 0.388 nan 8.360 nan 0.000 0.470 84 V N 4.131 124.124 119.914 0.131 0.000 2.315 84 V HA 0.146 4.266 4.120 0.001 0.000 0.265 84 V C -2.058 174.114 176.094 0.130 0.000 1.019 84 V CA -0.843 61.540 62.300 0.138 0.000 0.824 84 V CB 1.699 33.652 31.823 0.218 0.000 1.072 84 V HN 0.025 nan 8.190 nan 0.000 0.448 85 P HA 0.130 nan 4.420 nan 0.000 0.257 85 P C 0.476 177.699 177.300 -0.128 0.000 1.281 85 P CA 0.134 63.231 63.100 -0.006 0.000 0.826 85 P CB 0.554 32.239 31.700 -0.024 0.000 1.237 86 D N 0.011 120.243 120.400 -0.279 0.000 2.221 86 D HA -0.130 4.510 4.640 0.001 0.000 0.204 86 D C 0.676 176.479 176.300 -0.828 0.000 0.982 86 D CA 1.328 54.947 54.000 -0.635 0.000 0.857 86 D CB -0.637 39.576 40.800 -0.977 0.000 0.934 86 D HN 0.309 nan 8.370 nan 0.000 0.475 87 F N -0.401 119.507 119.950 -0.070 0.000 2.661 87 F HA 0.276 4.804 4.527 0.000 0.000 0.306 87 F C 1.464 177.118 175.800 -0.243 0.000 1.094 87 F CA -0.458 57.428 58.000 -0.189 0.000 1.254 87 F CB -0.115 38.806 39.000 -0.132 0.000 1.040 87 F HN -0.219 nan 8.300 nan 0.000 0.562 88 N N 0.333 118.968 118.700 -0.108 0.000 2.188 88 N HA -0.135 4.606 4.740 0.001 0.000 0.184 88 N C 2.160 177.579 175.510 -0.152 0.000 1.018 88 N CA 2.061 55.036 53.050 -0.124 0.000 0.858 88 N CB -0.629 37.790 38.487 -0.114 0.000 0.989 88 N HN 0.371 nan 8.380 nan 0.000 0.426 89 T N -1.659 112.809 114.554 -0.144 0.000 2.852 89 T HA 0.019 4.370 4.350 0.001 0.000 0.256 89 T C 1.937 176.571 174.700 -0.110 0.000 1.038 89 T CA 0.500 62.535 62.100 -0.109 0.000 1.141 89 T CB -0.305 68.510 68.868 -0.088 0.000 0.869 89 T HN 0.052 nan 8.240 nan 0.000 0.439 90 M N 0.304 119.782 119.600 -0.203 0.000 2.113 90 M HA -0.187 4.294 4.480 0.001 0.000 0.255 90 M C 0.873 176.953 176.300 -0.366 0.000 1.073 90 M CA 1.982 57.061 55.300 -0.368 0.000 1.091 90 M CB -0.218 32.017 32.600 -0.608 0.000 1.309 90 M HN 0.357 nan 8.290 nan 0.000 0.407 91 Y N 0.658 120.939 120.300 -0.032 0.000 2.607 91 Y HA 0.222 4.772 4.550 0.000 0.000 0.266 91 Y C 0.070 175.958 175.900 -0.021 0.000 1.178 91 Y CA -0.766 57.298 58.100 -0.060 0.000 1.226 91 Y CB -0.139 38.205 38.460 -0.193 0.000 1.144 91 Y HN 0.269 nan 8.280 nan 0.000 0.528 92 E N 0.206 120.472 120.200 0.109 0.000 2.210 92 E HA -0.238 4.113 4.350 0.001 0.000 0.201 92 E C -0.747 175.947 176.600 0.156 0.000 1.339 92 E CA 0.480 56.985 56.400 0.175 0.000 0.699 92 E CB -1.773 28.104 29.700 0.294 0.000 1.126 92 E HN 0.529 nan 8.360 nan 0.000 0.355 93 L N 1.021 122.218 121.223 -0.043 0.000 2.387 93 L HA 0.138 4.479 4.340 0.001 0.000 0.267 93 L C 1.132 177.943 176.870 -0.097 0.000 1.197 93 L CA -0.134 54.684 54.840 -0.037 0.000 1.070 93 L CB -0.262 41.751 42.059 -0.076 0.000 1.349 93 L HN 0.136 nan 8.230 nan 0.000 0.422 94 Y N -1.171 119.165 120.300 0.059 0.000 2.507 94 Y HA 0.102 4.656 4.550 0.005 0.000 0.263 94 Y C 1.081 177.025 175.900 0.072 0.000 1.093 94 Y CA -0.302 57.850 58.100 0.086 0.000 1.285 94 Y CB 0.508 39.013 38.460 0.075 0.000 1.115 94 Y HN 0.446 nan 8.280 nan 0.000 0.533 95 D N 1.566 122.051 120.400 0.142 0.000 2.283 95 D HA 0.079 4.719 4.640 0.001 0.000 0.248 95 D C -1.551 174.618 176.300 -0.218 0.000 1.072 95 D CA -1.400 52.624 54.000 0.041 0.000 0.929 95 D CB 1.060 41.902 40.800 0.069 0.000 1.182 95 D HN 0.024 nan 8.370 nan 0.000 0.433 96 P HA -0.071 nan 4.420 nan 0.000 0.223 96 P C 0.444 177.551 177.300 -0.320 0.000 1.151 96 P CA 0.633 63.460 63.100 -0.454 0.000 0.787 96 P CB 0.740 32.377 31.700 -0.106 0.000 0.788 97 V N -0.734 119.083 119.914 -0.162 0.000 2.668 97 V HA 0.484 4.605 4.120 0.001 0.000 0.304 97 V C -1.430 174.625 176.094 -0.066 0.000 1.071 97 V CA -0.567 61.663 62.300 -0.117 0.000 0.894 97 V CB 2.304 34.059 31.823 -0.112 0.000 1.008 97 V HN -0.124 nan 8.190 nan 0.000 0.425 98 S N 5.356 121.034 115.700 -0.037 0.000 2.789 98 S HA 0.521 4.992 4.470 0.001 0.000 0.286 98 S C -0.756 173.827 174.600 -0.029 0.000 1.153 98 S CA -0.456 57.745 58.200 0.001 0.000 1.084 98 S CB 1.571 64.815 63.200 0.073 0.000 1.036 98 S HN 0.670 nan 8.310 nan 0.000 0.484 99 V N 5.347 125.181 119.914 -0.133 0.000 2.432 99 V HA 0.491 4.612 4.120 0.001 0.000 0.275 99 V C -0.020 175.882 176.094 -0.321 0.000 1.043 99 V CA 0.022 62.167 62.300 -0.258 0.000 0.925 99 V CB 0.902 32.576 31.823 -0.249 0.000 0.985 99 V HN 0.833 nan 8.190 nan 0.000 0.466 100 M N 4.893 124.228 119.600 -0.441 0.000 2.644 100 M HA 0.661 5.142 4.480 0.001 0.000 0.304 100 M C -1.512 174.364 176.300 -0.707 0.000 1.215 100 M CA -0.301 54.741 55.300 -0.429 0.000 0.871 100 M CB 2.699 35.143 32.600 -0.259 0.000 1.740 100 M HN 0.402 nan 8.290 nan 0.000 0.464 101 F N 0.950 120.689 119.950 -0.351 0.000 2.540 101 F HA 0.695 5.222 4.527 0.000 0.000 0.317 101 F C -1.060 174.430 175.800 -0.517 0.000 1.104 101 F CA -0.523 57.331 58.000 -0.243 0.000 0.913 101 F CB 1.574 40.499 39.000 -0.125 0.000 1.170 101 F HN 0.304 nan 8.300 nan 0.000 0.450 102 F N 1.988 122.080 119.950 0.236 0.000 2.556 102 F HA 0.450 4.977 4.527 0.001 0.000 0.314 102 F C -1.213 174.734 175.800 0.244 0.000 1.106 102 F CA -1.166 56.938 58.000 0.174 0.000 0.911 102 F CB 1.864 40.883 39.000 0.032 0.000 1.190 102 F HN 0.347 nan 8.300 nan 0.000 0.448 103 Y N 2.860 123.300 120.300 0.234 0.000 2.338 103 Y HA 0.501 5.051 4.550 0.001 0.000 0.333 103 Y C 0.285 176.279 175.900 0.156 0.000 0.968 103 Y CA -1.476 56.731 58.100 0.178 0.000 1.123 103 Y CB 1.114 39.641 38.460 0.112 0.000 1.165 103 Y HN 0.679 nan 8.280 nan 0.000 0.452 104 R N 4.601 124.886 120.500 -0.358 0.000 3.251 104 R HA -0.341 4.000 4.340 0.001 0.000 0.249 104 R C 0.318 176.636 176.300 0.031 0.000 0.949 104 R CA 1.079 57.028 56.100 -0.251 0.000 0.645 104 R CB -1.437 28.621 30.300 -0.403 0.000 1.065 104 R HN 0.905 nan 8.270 nan 0.000 0.452 105 N N -0.792 117.967 118.700 0.099 0.000 2.965 105 N HA -0.203 4.537 4.740 0.001 0.000 0.232 105 N C -0.426 175.278 175.510 0.322 0.000 0.913 105 N CA 2.197 55.368 53.050 0.203 0.000 0.981 105 N CB -0.254 38.349 38.487 0.192 0.000 1.077 105 N HN 0.608 nan 8.380 nan 0.000 0.589 106 K N 0.771 121.297 120.400 0.210 0.000 2.213 106 K HA 0.132 4.453 4.320 0.001 0.000 0.270 106 K C -0.440 176.269 176.600 0.183 0.000 1.002 106 K CA -0.632 55.622 56.287 -0.056 0.000 0.868 106 K CB 0.438 32.789 32.500 -0.248 0.000 1.093 106 K HN 0.338 nan 8.250 nan 0.000 0.454 107 H N 6.289 125.402 119.070 0.072 0.000 3.026 107 H HA 0.029 4.585 4.556 0.000 0.000 0.289 107 H C -0.529 174.688 175.328 -0.185 0.000 1.022 107 H CA -0.470 55.461 56.048 -0.195 0.000 1.477 107 H CB 0.590 30.299 29.762 -0.087 0.000 1.510 107 H HN 0.394 nan 8.280 nan 0.000 0.535 108 M N 5.796 125.233 119.600 -0.270 0.000 2.180 108 M HA 0.149 4.630 4.480 0.001 0.000 0.358 108 M C -0.142 175.922 176.300 -0.393 0.000 1.233 108 M CA -0.421 54.725 55.300 -0.256 0.000 1.114 108 M CB 1.201 33.741 32.600 -0.101 0.000 1.594 108 M HN 0.627 nan 8.290 nan 0.000 0.467 109 M N 3.910 123.307 119.600 -0.338 0.000 2.314 109 M HA 0.487 4.968 4.480 0.001 0.000 0.342 109 M C -0.489 175.732 176.300 -0.133 0.000 1.171 109 M CA -0.711 54.441 55.300 -0.247 0.000 1.098 109 M CB 0.874 33.356 32.600 -0.197 0.000 1.559 109 M HN 0.641 nan 8.290 nan 0.000 0.459 110 I N 2.007 122.540 120.570 -0.062 0.000 2.503 110 I HA 0.242 4.413 4.170 0.001 0.000 0.282 110 I C -0.949 175.186 176.117 0.030 0.000 1.059 110 I CA -0.260 61.019 61.300 -0.036 0.000 1.081 110 I CB 0.981 38.948 38.000 -0.054 0.000 1.210 110 I HN 0.524 nan 8.210 nan 0.000 0.450 111 D N 7.116 127.530 120.400 0.023 0.000 2.359 111 D HA 0.173 4.813 4.640 0.001 0.000 0.250 111 D C 0.438 176.803 176.300 0.108 0.000 1.264 111 D CA 0.252 54.285 54.000 0.056 0.000 0.911 111 D CB 0.766 41.582 40.800 0.026 0.000 1.056 111 D HN 0.633 nan 8.370 nan 0.000 0.499 112 L N 2.489 123.819 121.223 0.179 0.000 2.640 112 L HA 0.285 4.626 4.340 0.001 0.000 0.230 112 L C 1.869 178.894 176.870 0.257 0.000 1.123 112 L CA 0.206 55.236 54.840 0.317 0.000 0.900 112 L CB 0.268 42.600 42.059 0.456 0.000 1.146 112 L HN 0.650 nan 8.230 nan 0.000 0.484 113 G N 0.061 108.941 108.800 0.133 0.000 2.159 113 G HA2 -0.346 3.615 3.960 0.001 0.000 0.256 113 G HA3 -0.346 3.615 3.960 0.001 0.000 0.256 113 G C 0.933 175.858 174.900 0.041 0.000 0.977 113 G CA 0.719 45.859 45.100 0.068 0.000 0.652 113 G HN 0.374 nan 8.290 nan 0.000 0.531 114 T N -2.664 111.924 114.554 0.057 0.000 3.060 114 T HA 0.445 4.795 4.350 0.001 0.000 0.249 114 T C 2.402 177.116 174.700 0.024 0.000 1.079 114 T CA 1.576 63.676 62.100 0.001 0.000 1.013 114 T CB 0.408 69.257 68.868 -0.030 0.000 0.975 114 T HN 2.140 nan 8.240 nan 0.000 0.518 115 G N 1.632 110.459 108.800 0.045 0.000 2.184 115 G HA2 -0.269 3.692 3.960 0.001 0.000 0.264 115 G HA3 -0.269 3.692 3.960 0.001 0.000 0.264 115 G C 0.015 174.951 174.900 0.060 0.000 0.975 115 G CA 0.125 45.250 45.100 0.042 0.000 0.642 115 G HN 0.768 nan 8.290 nan 0.000 0.536 116 N N 0.615 119.369 118.700 0.089 0.000 2.564 116 N HA 0.341 5.082 4.740 0.001 0.000 0.248 116 N C 0.717 176.306 175.510 0.131 0.000 0.986 116 N CA -0.648 52.470 53.050 0.113 0.000 0.921 116 N CB 0.495 39.064 38.487 0.136 0.000 1.136 116 N HN 0.074 nan 8.380 nan 0.000 0.509 117 N N 2.252 121.011 118.700 0.098 0.000 2.398 117 N HA 0.044 4.784 4.740 0.001 0.000 0.188 117 N C 0.557 176.109 175.510 0.070 0.000 1.122 117 N CA 0.108 53.203 53.050 0.075 0.000 0.866 117 N CB 0.238 38.742 38.487 0.028 0.000 0.970 117 N HN 0.531 nan 8.380 nan 0.000 0.462 118 N N 1.083 119.857 118.700 0.123 0.000 2.376 118 N HA -0.030 4.711 4.740 0.001 0.000 0.177 118 N C 0.231 175.874 175.510 0.221 0.000 1.024 118 N CA 0.762 53.935 53.050 0.204 0.000 0.893 118 N CB 0.563 39.208 38.487 0.263 0.000 0.980 118 N HN 0.497 nan 8.380 nan 0.000 0.439 119 K N -0.458 120.035 120.400 0.156 0.000 2.575 119 K HA 0.408 4.729 4.320 0.001 0.000 0.279 119 K C -1.450 175.204 176.600 0.090 0.000 0.969 119 K CA -0.654 55.696 56.287 0.105 0.000 0.868 119 K CB 1.223 33.768 32.500 0.075 0.000 1.457 119 K HN -0.225 nan 8.250 nan 0.000 0.426 120 I N 3.113 123.660 120.570 -0.038 0.000 2.291 120 I HA 0.126 4.297 4.170 0.001 0.000 0.290 120 I C -0.026 175.912 176.117 -0.297 0.000 1.050 120 I CA -0.685 60.402 61.300 -0.355 0.000 1.245 120 I CB 0.627 38.335 38.000 -0.488 0.000 1.405 120 I HN 0.669 nan 8.210 nan 0.000 0.478 121 N N 6.697 125.373 118.700 -0.039 0.000 2.401 121 N HA 0.101 4.842 4.740 0.001 0.000 0.264 121 N C -1.212 174.464 175.510 0.277 0.000 1.238 121 N CA -0.660 52.461 53.050 0.118 0.000 0.889 121 N CB 0.027 38.624 38.487 0.183 0.000 1.196 121 N HN 0.623 nan 8.380 nan 0.000 0.511 122 W N -0.360 120.932 121.300 -0.013 0.000 3.033 122 W HA 0.717 5.380 4.660 0.006 0.000 0.336 122 W C -2.939 173.560 176.519 -0.034 0.000 1.173 122 W CA -2.165 55.169 57.345 -0.018 0.000 1.185 122 W CB 0.454 29.908 29.460 -0.010 0.000 1.425 122 W HN -0.244 nan 8.180 nan 0.000 0.536 123 P HA 0.130 nan 4.420 nan 0.000 0.271 123 P C -0.560 176.722 177.300 -0.031 0.000 1.226 123 P CA 0.380 63.440 63.100 -0.067 0.000 0.765 123 P CB 1.011 32.713 31.700 0.004 0.000 0.835 124 M N 3.054 122.548 119.600 -0.177 0.000 2.444 124 M HA 0.251 4.731 4.480 0.001 0.000 0.319 124 M C 1.343 177.627 176.300 -0.027 0.000 1.183 124 M CA -0.379 54.889 55.300 -0.052 0.000 1.032 124 M CB 1.154 33.687 32.600 -0.113 0.000 1.569 124 M HN 0.353 nan 8.290 nan 0.000 0.468 125 N N -0.200 118.527 118.700 0.045 0.000 2.118 125 N HA 0.005 4.746 4.740 0.001 0.000 0.226 125 N C -0.818 174.722 175.510 0.050 0.000 1.305 125 N CA -0.144 52.922 53.050 0.026 0.000 0.890 125 N CB 0.249 38.761 38.487 0.040 0.000 1.118 125 N HN 0.576 nan 8.380 nan 0.000 0.511 126 N N 2.147 120.902 118.700 0.092 0.000 2.420 126 N HA 0.059 4.799 4.740 0.001 0.000 0.249 126 N C 0.834 176.417 175.510 0.121 0.000 1.033 126 N CA 0.004 53.120 53.050 0.110 0.000 0.944 126 N CB 1.676 40.250 38.487 0.145 0.000 1.113 126 N HN 0.273 nan 8.380 nan 0.000 0.502 127 K N 3.106 123.561 120.400 0.091 0.000 2.009 127 K HA -0.240 4.081 4.320 0.001 0.000 0.210 127 K C 1.423 178.112 176.600 0.148 0.000 1.049 127 K CA 1.538 57.886 56.287 0.101 0.000 0.929 127 K CB 0.130 32.667 32.500 0.062 0.000 0.714 127 K HN 0.408 nan 8.250 nan 0.000 0.440 128 Q N 1.092 120.963 119.800 0.118 0.000 2.119 128 Q HA -0.119 4.222 4.340 0.001 0.000 0.201 128 Q C 1.586 177.661 176.000 0.125 0.000 0.972 128 Q CA 1.783 57.650 55.803 0.107 0.000 0.847 128 Q CB 0.064 28.848 28.738 0.077 0.000 0.903 128 Q HN 0.420 nan 8.270 nan 0.000 0.433 129 E N -0.961 119.333 120.200 0.156 0.000 2.077 129 E HA -0.186 4.165 4.350 0.001 0.000 0.193 129 E C 1.663 178.376 176.600 0.189 0.000 0.989 129 E CA 1.138 57.651 56.400 0.188 0.000 0.800 129 E CB -0.263 29.594 29.700 0.262 0.000 0.746 129 E HN 0.385 nan 8.360 nan 0.000 0.452 130 F N 1.409 121.395 119.950 0.059 0.000 2.113 130 F HA -0.152 4.376 4.527 0.000 0.000 0.297 130 F C 2.072 177.896 175.800 0.039 0.000 1.103 130 F CA 1.176 59.191 58.000 0.026 0.000 1.248 130 F CB -0.136 38.860 39.000 -0.006 0.000 0.999 130 F HN -0.098 nan 8.300 nan 0.000 0.475 131 I N 0.365 121.019 120.570 0.140 0.000 2.151 131 I HA -0.378 3.793 4.170 0.001 0.000 0.243 131 I C 2.044 178.158 176.117 -0.005 0.000 1.080 131 I CA 1.756 63.103 61.300 0.078 0.000 1.339 131 I CB -0.620 37.461 38.000 0.135 0.000 1.039 131 I HN 0.147 nan 8.210 nan 0.000 0.409 132 D N 0.813 121.211 120.400 -0.002 0.000 2.117 132 D HA -0.142 4.499 4.640 0.001 0.000 0.197 132 D C 2.241 178.480 176.300 -0.101 0.000 0.987 132 D CA 1.333 55.315 54.000 -0.031 0.000 0.829 132 D CB -0.223 40.580 40.800 0.004 0.000 0.961 132 D HN 0.356 nan 8.370 nan 0.000 0.460 133 I N 0.478 120.955 120.570 -0.156 0.000 2.163 133 I HA -0.248 3.922 4.170 0.001 0.000 0.243 133 I C 2.432 178.306 176.117 -0.405 0.000 1.085 133 I CA 0.682 61.825 61.300 -0.262 0.000 1.347 133 I CB -0.198 37.619 38.000 -0.304 0.000 1.044 133 I HN -0.103 nan 8.210 nan 0.000 0.408 134 V N 0.557 120.189 119.914 -0.469 0.000 2.295 134 V HA -0.313 3.808 4.120 0.001 0.000 0.246 134 V C 2.459 178.509 176.094 -0.074 0.000 1.049 134 V CA 2.202 64.289 62.300 -0.356 0.000 1.024 134 V CB -0.689 31.021 31.823 -0.188 0.000 0.648 134 V HN 0.459 nan 8.190 nan 0.000 0.447 135 E N 0.057 120.235 120.200 -0.038 0.000 2.085 135 E HA -0.223 4.128 4.350 0.001 0.000 0.194 135 E C 2.232 178.735 176.600 -0.161 0.000 0.994 135 E CA 1.965 58.237 56.400 -0.213 0.000 0.801 135 E CB -0.181 29.356 29.700 -0.272 0.000 0.743 135 E HN 0.651 nan 8.360 nan 0.000 0.453 136 T N 1.028 115.485 114.554 -0.161 0.000 2.652 136 T HA -0.171 4.180 4.350 0.001 0.000 0.267 136 T C 1.881 176.471 174.700 -0.184 0.000 1.039 136 T CA 1.563 63.567 62.100 -0.159 0.000 1.153 136 T CB -0.278 68.506 68.868 -0.141 0.000 0.863 136 T HN 0.189 nan 8.240 nan 0.000 0.428 137 I N 0.298 120.725 120.570 -0.239 0.000 2.163 137 I HA -0.175 3.996 4.170 0.001 0.000 0.243 137 I C 2.187 178.195 176.117 -0.182 0.000 1.085 137 I CA 1.463 62.602 61.300 -0.269 0.000 1.347 137 I CB -0.469 37.232 38.000 -0.498 0.000 1.044 137 I HN 0.131 nan 8.210 nan 0.000 0.408 138 F N 2.052 121.846 119.950 -0.261 0.000 2.069 138 F HA -0.222 4.305 4.527 0.001 0.000 0.298 138 F C 2.712 178.322 175.800 -0.318 0.000 1.113 138 F CA 1.690 59.541 58.000 -0.248 0.000 1.214 138 F CB -0.393 38.520 39.000 -0.144 0.000 0.978 138 F HN -0.149 nan 8.300 nan 0.000 0.474 139 R N -0.186 120.125 120.500 -0.315 0.000 2.081 139 R HA -0.107 4.234 4.340 0.001 0.000 0.235 139 R C 2.583 178.669 176.300 -0.356 0.000 1.131 139 R CA 1.256 57.135 56.100 -0.368 0.000 0.960 139 R CB -1.260 28.914 30.300 -0.209 0.000 0.856 139 R HN 0.494 nan 8.270 nan 0.000 0.436 140 G N 0.680 109.308 108.800 -0.286 0.000 2.404 140 G HA2 -0.261 3.700 3.960 0.001 0.000 0.215 140 G HA3 -0.261 3.700 3.960 0.001 0.000 0.215 140 G C 1.576 176.300 174.900 -0.294 0.000 1.174 140 G CA 0.745 45.700 45.100 -0.242 0.000 0.780 140 G HN 0.406 nan 8.290 nan 0.000 0.537 141 A N 0.737 123.324 122.820 -0.388 0.000 1.948 141 A HA -0.109 4.212 4.320 0.001 0.000 0.220 141 A C 2.409 179.602 177.584 -0.652 0.000 1.177 141 A CA 1.734 53.464 52.037 -0.511 0.000 0.636 141 A CB -0.398 18.174 19.000 -0.713 0.000 0.815 141 A HN 0.362 nan 8.150 nan 0.000 0.449 142 R N -1.011 119.032 120.500 -0.761 0.000 2.235 142 R HA -0.006 4.334 4.340 0.001 0.000 0.213 142 R C 1.038 177.162 176.300 -0.294 0.000 1.059 142 R CA 0.817 56.553 56.100 -0.607 0.000 0.997 142 R CB -0.021 29.842 30.300 -0.729 0.000 0.884 142 R HN 0.247 nan 8.270 nan 0.000 0.462 143 K N -0.508 119.738 120.400 -0.257 0.000 2.444 143 K HA 0.097 4.418 4.320 0.001 0.000 0.193 143 K C 0.969 177.510 176.600 -0.098 0.000 1.024 143 K CA 0.623 56.819 56.287 -0.152 0.000 1.077 143 K CB 0.639 33.054 32.500 -0.143 0.000 0.833 143 K HN 0.363 nan 8.250 nan 0.000 0.517 144 G N 1.913 110.656 108.800 -0.095 0.000 2.143 144 G HA2 -0.310 3.651 3.960 0.001 0.000 0.249 144 G HA3 -0.310 3.651 3.960 0.001 0.000 0.249 144 G C -0.078 174.802 174.900 -0.032 0.000 0.981 144 G CA 0.015 45.101 45.100 -0.024 0.000 0.665 144 G HN 0.291 nan 8.290 nan 0.000 0.528 145 R N -0.293 120.160 120.500 -0.077 0.000 2.539 145 R HA 0.475 4.816 4.340 0.001 0.000 0.275 145 R C 1.673 177.929 176.300 -0.073 0.000 1.077 145 R CA 0.737 56.791 56.100 -0.076 0.000 1.097 145 R CB 0.793 31.033 30.300 -0.100 0.000 1.018 145 R HN 0.248 nan 8.270 nan 0.000 0.483 146 G N 2.338 111.098 108.800 -0.066 0.000 2.921 146 G HA2 0.082 4.043 3.960 0.001 0.000 0.213 146 G HA3 0.082 4.043 3.960 0.001 0.000 0.213 146 G C -0.371 174.459 174.900 -0.116 0.000 1.143 146 G CA 0.119 45.169 45.100 -0.083 0.000 0.764 146 G HN 0.314 nan 8.290 nan 0.000 0.542 147 L N 1.494 122.657 121.223 -0.101 0.000 2.455 147 L HA 0.709 5.049 4.340 0.001 0.000 0.264 147 L C -1.033 175.780 176.870 -0.096 0.000 0.968 147 L CA -0.943 53.836 54.840 -0.101 0.000 0.827 147 L CB 1.781 43.795 42.059 -0.074 0.000 1.317 147 L HN 0.010 nan 8.230 nan 0.000 0.407 148 V N 1.790 121.642 119.914 -0.102 0.000 2.864 148 V HA 0.650 4.770 4.120 0.001 0.000 0.314 148 V C -0.280 175.776 176.094 -0.064 0.000 1.073 148 V CA -0.856 61.387 62.300 -0.095 0.000 0.956 148 V CB 2.174 33.920 31.823 -0.128 0.000 1.023 148 V HN 0.611 nan 8.190 nan 0.000 0.435 149 I N 3.317 123.857 120.570 -0.050 0.000 2.342 149 I HA 0.419 4.590 4.170 0.001 0.000 0.291 149 I C 0.962 177.069 176.117 -0.016 0.000 1.010 149 I CA 0.310 61.597 61.300 -0.022 0.000 1.308 149 I CB 1.611 39.598 38.000 -0.022 0.000 1.400 149 I HN 0.895 nan 8.210 nan 0.000 0.488 150 S N 7.274 122.991 115.700 0.028 0.000 2.560 150 S HA 0.160 4.631 4.470 0.001 0.000 0.284 150 S C -1.580 173.042 174.600 0.037 0.000 1.327 150 S CA -0.955 57.282 58.200 0.062 0.000 1.055 150 S CB 0.101 63.430 63.200 0.215 0.000 0.868 150 S HN 0.512 nan 8.310 nan 0.000 0.506 151 P HA -0.082 nan 4.420 nan 0.000 0.225 151 P C 0.045 177.334 177.300 -0.019 0.000 1.141 151 P CA 1.382 64.481 63.100 -0.003 0.000 0.774 151 P CB -0.092 31.608 31.700 0.001 0.000 0.760 152 K N -0.523 119.863 120.400 -0.025 0.000 2.557 152 K HA 0.210 4.530 4.320 0.001 0.000 0.261 152 K C -1.661 174.762 176.600 -0.296 0.000 0.932 152 K CA -0.723 55.453 56.287 -0.184 0.000 0.829 152 K CB 1.712 34.054 32.500 -0.262 0.000 1.358 152 K HN -0.376 nan 8.250 nan 0.000 0.430 153 D N 2.796 123.018 120.400 -0.298 0.000 2.312 153 D HA 0.194 4.834 4.640 0.001 0.000 0.252 153 D C -1.011 175.053 176.300 -0.395 0.000 1.150 153 D CA 0.464 54.338 54.000 -0.211 0.000 0.870 153 D CB 0.362 41.090 40.800 -0.119 0.000 1.153 153 D HN 0.344 nan 8.370 nan 0.000 0.457 154 Y N 0.000 120.310 120.300 0.017 0.000 2.660 154 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 154 Y CA 0.000 58.073 58.100 -0.045 0.000 1.940 154 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758