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 2z4h_1_A DATA FIRST_RESID 21 DATA SEQUENCE MPQSWRGVLP CADCEGIETS LFLEKDGTWV MNERYLGARE EPSSFASYGT DATA SEQUENCE WARTADKLVL TDSKGEKSYY RAKGDALEML DREGNPIESQ FNYTLEAAQS DATA SEQUENCE SLPMTPMTLR GMYFYMADAA TFTDcATGKR FMVANNAELE RSYLAARGHS DATA SEQUENCE EKPVLLSVEG HFTLEGNPXX XXPTKVLAPD TAGKFYPNQD cSSL 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.284 176.300 -0.027 0.000 1.140 21 M CA 0.000 55.328 55.300 0.046 0.000 0.988 21 M CB 0.000 32.660 32.600 0.101 0.000 1.302 22 P HA 0.173 nan 4.420 nan 0.000 0.271 22 P C -1.072 175.925 177.300 -0.505 0.000 1.244 22 P CA 0.029 62.887 63.100 -0.403 0.000 0.793 22 P CB 0.405 31.701 31.700 -0.675 0.000 0.984 23 Q N -1.295 118.204 119.800 -0.501 0.000 2.140 23 Q HA 0.293 4.653 4.340 0.033 0.000 0.227 23 Q C -0.474 175.341 176.000 -0.309 0.000 0.798 23 Q CA -0.440 55.184 55.803 -0.298 0.000 0.987 23 Q CB 0.452 29.134 28.738 -0.092 0.000 1.161 23 Q HN 0.240 nan 8.270 nan 0.000 0.480 24 S N 0.840 116.166 115.700 -0.624 0.000 2.647 24 S HA 0.521 5.011 4.470 0.033 0.000 0.300 24 S C -1.627 172.547 174.600 -0.710 0.000 1.129 24 S CA -0.643 57.226 58.200 -0.551 0.000 1.029 24 S CB 0.960 63.957 63.200 -0.339 0.000 1.007 24 S HN 0.265 nan 8.310 nan 0.000 0.484 25 W N 3.072 124.097 121.300 -0.457 0.000 2.739 25 W HA 0.527 5.207 4.660 0.033 0.000 0.331 25 W C -0.225 176.100 176.519 -0.323 0.000 1.049 25 W CA -0.683 56.466 57.345 -0.327 0.000 1.234 25 W CB 1.877 31.154 29.460 -0.305 0.000 1.404 25 W HN 0.389 nan 8.180 nan 0.000 0.477 26 R N 1.278 121.766 120.500 -0.020 0.000 2.854 26 R HA 0.862 5.222 4.340 0.033 0.000 0.271 26 R C -0.117 176.185 176.300 0.004 0.000 0.994 26 R CA -1.038 55.035 56.100 -0.044 0.000 0.945 26 R CB 1.635 31.899 30.300 -0.060 0.000 1.194 26 R HN 0.658 nan 8.270 nan 0.000 0.476 27 G N -0.527 108.267 108.800 -0.009 0.000 2.361 27 G HA2 0.266 4.246 3.960 0.033 0.000 0.299 27 G HA3 0.266 4.246 3.960 0.033 0.000 0.299 27 G C -1.875 173.017 174.900 -0.014 0.000 1.544 27 G CA -0.731 44.370 45.100 0.001 0.000 0.860 27 G HN 0.242 nan 8.290 nan 0.000 0.610 28 V N 1.810 121.720 119.914 -0.007 0.000 2.328 28 V HA 0.496 4.636 4.120 0.033 0.000 0.278 28 V C 0.568 176.656 176.094 -0.010 0.000 1.021 28 V CA -0.533 61.757 62.300 -0.017 0.000 0.838 28 V CB 0.802 32.622 31.823 -0.005 0.000 0.999 28 V HN 0.617 nan 8.190 nan 0.000 0.447 29 L N 7.048 128.253 121.223 -0.031 0.000 2.399 29 L HA 0.511 4.870 4.340 0.033 0.000 0.265 29 L C -1.934 174.922 176.870 -0.022 0.000 1.089 29 L CA -1.880 52.944 54.840 -0.026 0.000 0.802 29 L CB 1.527 43.564 42.059 -0.037 0.000 1.180 29 L HN 0.384 nan 8.230 nan 0.000 0.454 30 P HA -0.008 nan 4.420 nan 0.000 0.271 30 P C -1.023 176.278 177.300 0.001 0.000 1.216 30 P CA -0.296 62.793 63.100 -0.020 0.000 0.776 30 P CB 1.024 32.671 31.700 -0.087 0.000 0.881 31 C N 2.956 122.276 119.300 0.034 0.000 2.345 31 C HA 0.576 5.056 4.460 0.033 0.000 0.323 31 C C 1.776 176.808 174.990 0.069 0.000 1.276 31 C CA -0.030 59.039 59.018 0.086 0.000 1.543 31 C CB 0.093 27.913 27.740 0.133 0.000 2.211 31 C HN 0.739 nan 8.230 nan 0.000 0.493 32 A N 2.757 125.618 122.820 0.069 0.000 2.014 32 A HA 0.025 4.365 4.320 0.033 0.000 0.218 32 A C 1.238 178.851 177.584 0.049 0.000 1.163 32 A CA 1.555 53.617 52.037 0.042 0.000 0.652 32 A CB -0.137 18.882 19.000 0.032 0.000 0.808 32 A HN 0.850 nan 8.150 nan 0.000 0.449 33 D N -1.390 119.053 120.400 0.072 0.000 2.538 33 D HA 0.278 4.938 4.640 0.033 0.000 0.231 33 D C -0.157 176.188 176.300 0.075 0.000 1.229 33 D CA 0.490 54.523 54.000 0.055 0.000 0.828 33 D CB 0.396 41.212 40.800 0.027 0.000 1.035 33 D HN 0.573 nan 8.370 nan 0.000 0.495 34 C N -2.861 116.501 119.300 0.103 0.000 3.259 34 C HA 0.356 4.836 4.460 0.033 0.000 0.344 34 C C 1.600 176.650 174.990 0.099 0.000 1.401 34 C CA -0.758 58.330 59.018 0.115 0.000 1.219 34 C CB 0.971 28.825 27.740 0.191 0.000 1.521 34 C HN 0.059 nan 8.230 nan 0.000 0.455 35 E N 0.931 121.184 120.200 0.088 0.000 2.171 35 E HA 0.263 4.633 4.350 0.033 0.000 0.197 35 E C 1.016 177.654 176.600 0.064 0.000 0.997 35 E CA 1.850 58.291 56.400 0.069 0.000 0.810 35 E CB -0.082 29.653 29.700 0.059 0.000 0.738 35 E HN 1.335 nan 8.360 nan 0.000 0.467 36 G N -0.154 108.687 108.800 0.068 0.000 2.368 36 G HA2 0.183 4.163 3.960 0.033 0.000 0.303 36 G HA3 0.183 4.163 3.960 0.033 0.000 0.303 36 G C -1.275 173.610 174.900 -0.024 0.000 1.590 36 G CA -1.030 44.090 45.100 0.033 0.000 0.938 36 G HN 0.007 nan 8.290 nan 0.000 0.675 37 I N 1.182 121.697 120.570 -0.091 0.000 2.325 37 I HA 0.224 4.413 4.170 0.033 0.000 0.291 37 I C 0.421 176.432 176.117 -0.177 0.000 1.019 37 I CA -0.366 60.785 61.300 -0.250 0.000 1.302 37 I CB 1.499 39.302 38.000 -0.327 0.000 1.401 37 I HN 0.430 nan 8.210 nan 0.000 0.485 38 E N 5.606 125.695 120.200 -0.186 0.000 1.932 38 E HA 0.159 4.529 4.350 0.033 0.000 0.275 38 E C -0.544 175.980 176.600 -0.127 0.000 1.159 38 E CA -0.143 56.189 56.400 -0.114 0.000 0.905 38 E CB 0.699 30.352 29.700 -0.078 0.000 1.059 38 E HN 0.511 nan 8.360 nan 0.000 0.400 39 T N 1.559 116.052 114.554 -0.100 0.000 2.922 39 T HA 0.375 4.745 4.350 0.033 0.000 0.285 39 T C -0.128 174.534 174.700 -0.062 0.000 1.005 39 T CA -0.679 61.367 62.100 -0.091 0.000 1.061 39 T CB 1.199 70.021 68.868 -0.076 0.000 1.007 39 T HN 0.402 nan 8.240 nan 0.000 0.502 40 S N 1.977 117.642 115.700 -0.057 0.000 2.626 40 S HA 0.555 5.045 4.470 0.033 0.000 0.275 40 S C -1.414 173.088 174.600 -0.164 0.000 1.175 40 S CA -0.955 57.172 58.200 -0.122 0.000 0.982 40 S CB 0.981 64.183 63.200 0.004 0.000 1.093 40 S HN 0.517 nan 8.310 nan 0.000 0.472 41 L N 2.968 123.997 121.223 -0.324 0.000 2.329 41 L HA 0.850 5.210 4.340 0.033 0.000 0.279 41 L C -1.903 174.701 176.870 -0.444 0.000 1.014 41 L CA -0.680 54.025 54.840 -0.225 0.000 0.814 41 L CB 0.897 42.805 42.059 -0.253 0.000 1.257 41 L HN 0.761 nan 8.230 nan 0.000 0.424 42 F N 5.726 125.755 119.950 0.133 0.000 2.496 42 F HA 0.455 5.003 4.527 0.034 0.000 0.341 42 F C -0.502 175.377 175.800 0.132 0.000 1.134 42 F CA -0.504 57.563 58.000 0.112 0.000 0.968 42 F CB 1.350 40.410 39.000 0.100 0.000 1.205 42 F HN 0.191 nan 8.300 nan 0.000 0.436 43 L N 4.650 125.960 121.223 0.145 0.000 2.288 43 L HA 0.343 4.703 4.340 0.033 0.000 0.283 43 L C 0.127 177.075 176.870 0.129 0.000 1.072 43 L CA -0.604 54.206 54.840 -0.051 0.000 0.862 43 L CB 0.217 41.975 42.059 -0.501 0.000 1.245 43 L HN 0.464 nan 8.230 nan 0.000 0.432 44 E N 3.337 123.745 120.200 0.347 0.000 2.390 44 E HA 0.025 4.395 4.350 0.033 0.000 0.261 44 E C 0.874 177.753 176.600 0.464 0.000 1.076 44 E CA -0.249 56.352 56.400 0.335 0.000 0.905 44 E CB 0.972 30.840 29.700 0.280 0.000 0.984 44 E HN 0.387 nan 8.360 nan 0.000 0.427 45 K N 1.448 122.034 120.400 0.310 0.000 2.288 45 K HA -0.128 4.212 4.320 0.033 0.000 0.201 45 K C 0.440 177.183 176.600 0.237 0.000 1.048 45 K CA 0.948 57.417 56.287 0.304 0.000 0.956 45 K CB -0.038 32.570 32.500 0.180 0.000 0.746 45 K HN 0.364 nan 8.250 nan 0.000 0.461 46 D N 0.832 121.344 120.400 0.186 0.000 2.395 46 D HA 0.048 4.708 4.640 0.033 0.000 0.250 46 D C 1.046 177.372 176.300 0.044 0.000 1.203 46 D CA 0.628 54.684 54.000 0.094 0.000 0.872 46 D CB -0.339 40.503 40.800 0.070 0.000 0.941 46 D HN 0.424 nan 8.370 nan 0.000 0.504 47 G N 0.270 109.093 108.800 0.039 0.000 2.220 47 G HA2 -0.332 3.648 3.960 0.033 0.000 0.269 47 G HA3 -0.332 3.648 3.960 0.033 0.000 0.269 47 G C 0.606 175.343 174.900 -0.272 0.000 0.977 47 G CA 0.975 45.831 45.100 -0.408 0.000 0.634 47 G HN 0.806 nan 8.290 nan 0.000 0.539 48 T N -1.643 113.042 114.554 0.218 0.000 2.884 48 T HA 0.715 5.085 4.350 0.033 0.000 0.277 48 T C 0.162 175.277 174.700 0.691 0.000 0.976 48 T CA 0.026 62.318 62.100 0.320 0.000 0.956 48 T CB 1.987 70.941 68.868 0.142 0.000 1.113 48 T HN 1.334 nan 8.240 nan 0.000 0.554 49 W N -1.171 120.390 121.300 0.435 0.000 3.075 49 W HA 0.721 5.401 4.660 0.034 0.000 0.334 49 W C -2.486 174.203 176.519 0.284 0.000 1.243 49 W CA -1.331 56.213 57.345 0.332 0.000 1.170 49 W CB 0.993 30.605 29.460 0.253 0.000 1.452 49 W HN 0.687 nan 8.180 nan 0.000 0.572 50 V N 3.861 124.104 119.914 0.549 0.000 2.612 50 V HA 0.524 4.664 4.120 0.033 0.000 0.301 50 V C -0.840 175.617 176.094 0.603 0.000 1.059 50 V CA -0.799 61.734 62.300 0.390 0.000 0.886 50 V CB 1.887 33.819 31.823 0.182 0.000 1.007 50 V HN 0.661 nan 8.190 nan 0.000 0.426 51 M N 6.767 126.721 119.600 0.591 0.000 2.436 51 M HA 0.597 5.097 4.480 0.033 0.000 0.331 51 M C -1.210 175.245 176.300 0.258 0.000 1.135 51 M CA -0.236 55.328 55.300 0.440 0.000 0.987 51 M CB 1.597 34.471 32.600 0.456 0.000 1.687 51 M HN 0.731 nan 8.290 nan 0.000 0.445 52 N N 3.075 121.873 118.700 0.165 0.000 2.238 52 N HA 0.409 5.169 4.740 0.033 0.000 0.302 52 N C -1.942 173.499 175.510 -0.116 0.000 1.072 52 N CA -0.233 52.840 53.050 0.038 0.000 0.792 52 N CB 2.139 40.690 38.487 0.107 0.000 1.425 52 N HN 0.817 nan 8.380 nan 0.000 0.478 53 E N 1.549 121.558 120.200 -0.318 0.000 2.246 53 E HA 0.329 4.699 4.350 0.033 0.000 0.266 53 E C -0.961 175.402 176.600 -0.396 0.000 0.880 53 E CA -0.626 55.495 56.400 -0.466 0.000 0.762 53 E CB 2.714 31.910 29.700 -0.840 0.000 1.180 53 E HN 0.387 nan 8.360 nan 0.000 0.416 54 R N 2.842 123.162 120.500 -0.301 0.000 2.561 54 R HA 0.352 4.712 4.340 0.033 0.000 0.297 54 R C -1.548 174.613 176.300 -0.231 0.000 0.969 54 R CA -0.527 55.484 56.100 -0.148 0.000 0.879 54 R CB 0.919 31.191 30.300 -0.046 0.000 1.178 54 R HN 0.468 nan 8.270 nan 0.000 0.445 55 Y N 4.202 124.521 120.300 0.031 0.000 2.327 55 Y HA 0.298 4.866 4.550 0.031 0.000 0.336 55 Y C 0.019 175.941 175.900 0.037 0.000 1.035 55 Y CA -0.449 57.678 58.100 0.045 0.000 1.165 55 Y CB 1.196 39.700 38.460 0.073 0.000 1.181 55 Y HN 0.284 nan 8.280 nan 0.000 0.494 56 L N 2.763 124.064 121.223 0.129 0.000 2.289 56 L HA 0.471 4.830 4.340 0.033 0.000 0.285 56 L C 0.905 177.840 176.870 0.108 0.000 1.049 56 L CA -0.610 54.285 54.840 0.093 0.000 0.804 56 L CB 1.302 43.392 42.059 0.050 0.000 1.195 56 L HN 0.997 nan 8.230 nan 0.000 0.428 57 G N 2.454 111.307 108.800 0.088 0.000 2.246 57 G HA2 -0.216 3.764 3.960 0.033 0.000 0.273 57 G HA3 -0.216 3.764 3.960 0.033 0.000 0.273 57 G C 0.356 175.309 174.900 0.089 0.000 1.055 57 G CA 0.088 45.233 45.100 0.075 0.000 0.851 57 G HN 0.931 nan 8.290 nan 0.000 0.500 58 A N -0.293 122.593 122.820 0.110 0.000 2.462 58 A HA 0.609 4.949 4.320 0.033 0.000 0.243 58 A C 1.500 179.104 177.584 0.034 0.000 1.076 58 A CA 0.354 52.450 52.037 0.098 0.000 0.773 58 A CB 0.305 19.388 19.000 0.137 0.000 1.010 58 A HN 0.406 nan 8.150 nan 0.000 0.493 59 R N 0.930 121.425 120.500 -0.009 0.000 2.246 59 R HA 0.074 4.434 4.340 0.033 0.000 0.199 59 R C -0.055 176.227 176.300 -0.030 0.000 0.984 59 R CA 0.678 56.767 56.100 -0.018 0.000 1.015 59 R CB 0.110 30.391 30.300 -0.031 0.000 0.930 59 R HN 0.850 nan 8.270 nan 0.000 0.475 60 E N -0.772 119.398 120.200 -0.050 0.000 2.281 60 E HA 0.288 4.658 4.350 0.033 0.000 0.262 60 E C 0.753 177.349 176.600 -0.006 0.000 0.933 60 E CA 0.094 56.469 56.400 -0.041 0.000 0.809 60 E CB 0.993 30.644 29.700 -0.081 0.000 1.242 60 E HN 0.058 nan 8.360 nan 0.000 0.418 61 E N 1.357 121.559 120.200 0.004 0.000 2.072 61 E HA -0.048 4.322 4.350 0.033 0.000 0.190 61 E C -1.207 175.420 176.600 0.045 0.000 0.982 61 E CA 0.702 57.117 56.400 0.024 0.000 0.803 61 E CB -1.548 28.163 29.700 0.018 0.000 0.755 61 E HN 0.359 nan 8.360 nan 0.000 0.453 62 P HA 0.088 nan 4.420 nan 0.000 0.225 62 P C -0.099 177.286 177.300 0.141 0.000 1.768 62 P CA 0.585 63.736 63.100 0.084 0.000 0.943 62 P CB -0.402 31.330 31.700 0.053 0.000 1.936 63 S N -0.999 114.789 115.700 0.147 0.000 2.942 63 S HA 0.241 4.731 4.470 0.033 0.000 0.244 63 S C 0.395 175.193 174.600 0.330 0.000 1.011 63 S CA -0.385 57.956 58.200 0.234 0.000 1.102 63 S CB -0.747 62.552 63.200 0.164 0.000 0.812 63 S HN 0.250 nan 8.310 nan 0.000 0.486 64 S N 0.436 116.346 115.700 0.350 0.000 2.551 64 S HA 0.475 4.965 4.470 0.033 0.000 0.325 64 S C -1.208 173.572 174.600 0.301 0.000 0.963 64 S CA -0.999 57.350 58.200 0.248 0.000 0.876 64 S CB -0.158 63.121 63.200 0.131 0.000 1.132 64 S HN 0.711 nan 8.310 nan 0.000 0.458 65 F N 2.652 122.702 119.950 0.167 0.000 2.588 65 F HA 1.004 5.550 4.527 0.031 0.000 0.310 65 F C -0.423 175.458 175.800 0.134 0.000 1.082 65 F CA -0.780 57.304 58.000 0.139 0.000 0.929 65 F CB 1.210 40.301 39.000 0.151 0.000 1.254 65 F HN 0.667 nan 8.300 nan 0.000 0.455 66 A N 1.663 124.633 122.820 0.249 0.000 2.413 66 A HA 0.919 5.259 4.320 0.033 0.000 0.307 66 A C -0.844 176.907 177.584 0.278 0.000 1.087 66 A CA -0.241 51.900 52.037 0.173 0.000 0.750 66 A CB 1.459 20.531 19.000 0.120 0.000 1.296 66 A HN 1.399 nan 8.150 nan 0.000 0.423 67 S N -0.391 115.474 115.700 0.276 0.000 2.661 67 S HA 0.914 5.404 4.470 0.033 0.000 0.285 67 S C -0.763 173.899 174.600 0.104 0.000 1.138 67 S CA -0.457 57.898 58.200 0.258 0.000 0.855 67 S CB 1.235 64.632 63.200 0.328 0.000 1.136 67 S HN 1.767 nan 8.310 nan 0.000 0.484 68 Y N -1.938 118.080 120.300 -0.471 0.000 2.689 68 Y HA 0.945 5.515 4.550 0.033 0.000 0.333 68 Y C -0.054 175.014 175.900 -1.387 0.000 1.190 68 Y CA -0.630 56.853 58.100 -1.027 0.000 1.063 68 Y CB 0.877 39.045 38.460 -0.487 0.000 1.294 68 Y HN 1.269 nan 8.280 nan 0.000 0.466 69 G N -0.076 107.739 108.800 -1.641 0.000 2.335 69 G HA2 0.454 4.434 3.960 0.033 0.000 0.291 69 G HA3 0.454 4.434 3.960 0.033 0.000 0.291 69 G C -1.460 173.116 174.900 -0.540 0.000 1.261 69 G CA -0.384 44.147 45.100 -0.949 0.000 0.871 69 G HN 1.149 nan 8.290 nan 0.000 0.491 70 T N -1.198 113.434 114.554 0.129 0.000 2.932 70 T HA 0.800 5.170 4.350 0.033 0.000 0.289 70 T C -0.597 174.476 174.700 0.622 0.000 1.039 70 T CA -0.566 61.695 62.100 0.268 0.000 1.024 70 T CB 2.082 70.985 68.868 0.058 0.000 1.090 70 T HN 1.398 nan 8.240 nan 0.000 0.496 71 W N -0.317 121.204 121.300 0.368 0.000 3.032 71 W HA 0.779 5.459 4.660 0.034 0.000 0.335 71 W C -1.743 174.843 176.519 0.112 0.000 1.154 71 W CA -1.863 55.605 57.345 0.205 0.000 1.204 71 W CB 1.388 30.929 29.460 0.135 0.000 1.416 71 W HN 0.987 nan 8.180 nan 0.000 0.521 72 A N 4.032 127.024 122.820 0.288 0.000 2.374 72 A HA 0.813 5.153 4.320 0.033 0.000 0.305 72 A C -0.713 177.043 177.584 0.286 0.000 1.053 72 A CA -1.097 51.037 52.037 0.162 0.000 0.726 72 A CB 1.464 20.503 19.000 0.065 0.000 1.229 72 A HN 0.701 nan 8.150 nan 0.000 0.431 73 R N 1.153 121.838 120.500 0.308 0.000 2.778 73 R HA 0.864 5.224 4.340 0.033 0.000 0.277 73 R C -0.509 175.883 176.300 0.153 0.000 0.977 73 R CA -0.514 55.734 56.100 0.246 0.000 0.950 73 R CB 1.525 32.004 30.300 0.299 0.000 1.165 73 R HN 0.429 nan 8.270 nan 0.000 0.474 74 T N 0.134 114.755 114.554 0.113 0.000 1.744 74 T HA 0.380 4.750 4.350 0.033 0.000 0.186 74 T C 1.370 176.113 174.700 0.072 0.000 0.723 74 T CA 0.197 62.346 62.100 0.081 0.000 1.264 74 T CB -0.028 68.879 68.868 0.065 0.000 3.334 74 T HN 0.647 nan 8.240 nan 0.000 0.421 75 A N 1.221 124.073 122.820 0.054 0.000 1.833 75 A HA 0.011 4.351 4.320 0.033 0.000 0.215 75 A C 1.771 179.383 177.584 0.047 0.000 1.275 75 A CA 1.786 53.851 52.037 0.046 0.000 0.602 75 A CB -0.917 18.103 19.000 0.032 0.000 0.929 75 A HN 0.614 nan 8.150 nan 0.000 0.462 76 D N -1.031 119.390 120.400 0.035 0.000 2.431 76 D HA 0.106 4.766 4.640 0.033 0.000 0.227 76 D C 0.145 176.458 176.300 0.023 0.000 1.030 76 D CA 0.180 54.196 54.000 0.026 0.000 0.897 76 D CB 0.002 40.812 40.800 0.016 0.000 1.058 76 D HN 0.073 nan 8.370 nan 0.000 0.500 77 K N 0.839 121.259 120.400 0.033 0.000 2.494 77 K HA 0.170 4.510 4.320 0.033 0.000 0.273 77 K C 0.190 176.830 176.600 0.067 0.000 0.970 77 K CA 0.053 56.369 56.287 0.048 0.000 0.963 77 K CB 0.765 33.298 32.500 0.055 0.000 0.913 77 K HN 0.119 nan 8.250 nan 0.000 0.502 78 L N 1.008 122.281 121.223 0.083 0.000 2.543 78 L HA 0.283 4.643 4.340 0.033 0.000 0.265 78 L C -1.548 175.388 176.870 0.110 0.000 0.945 78 L CA -0.730 54.160 54.840 0.083 0.000 0.869 78 L CB 1.957 43.996 42.059 -0.033 0.000 1.294 78 L HN 0.234 nan 8.230 nan 0.000 0.405 79 V N 5.800 125.783 119.914 0.116 0.000 2.417 79 V HA 0.477 4.617 4.120 0.033 0.000 0.291 79 V C -0.152 175.951 176.094 0.015 0.000 1.024 79 V CA -0.433 61.894 62.300 0.045 0.000 0.861 79 V CB 1.674 33.553 31.823 0.093 0.000 0.985 79 V HN 0.564 nan 8.190 nan 0.000 0.436 80 L N 4.254 125.400 121.223 -0.128 0.000 2.313 80 L HA 0.586 4.946 4.340 0.033 0.000 0.283 80 L C -0.067 176.835 176.870 0.053 0.000 1.013 80 L CA -0.236 54.525 54.840 -0.133 0.000 0.816 80 L CB 2.019 43.648 42.059 -0.717 0.000 1.236 80 L HN 0.589 nan 8.230 nan 0.000 0.419 81 T N 0.777 115.520 114.554 0.315 0.000 2.788 81 T HA 0.247 4.616 4.350 0.033 0.000 0.296 81 T C -0.238 174.677 174.700 0.359 0.000 1.009 81 T CA -0.878 61.365 62.100 0.238 0.000 0.949 81 T CB 0.990 69.938 68.868 0.134 0.000 0.946 81 T HN 0.592 nan 8.240 nan 0.000 0.453 82 D N 1.927 122.522 120.400 0.325 0.000 2.393 82 D HA 0.031 4.691 4.640 0.033 0.000 0.246 82 D C 1.587 177.785 176.300 -0.170 0.000 1.275 82 D CA -0.444 53.631 54.000 0.125 0.000 0.979 82 D CB 0.242 41.152 40.800 0.184 0.000 1.101 82 D HN 0.366 nan 8.370 nan 0.000 0.505 83 S N -1.059 114.364 115.700 -0.463 0.000 2.493 83 S HA -0.152 4.338 4.470 0.033 0.000 0.243 83 S C 1.129 175.611 174.600 -0.197 0.000 0.991 83 S CA 0.540 58.451 58.200 -0.481 0.000 0.957 83 S CB -0.331 62.403 63.200 -0.777 0.000 0.756 83 S HN 0.426 nan 8.310 nan 0.000 0.521 84 K N 0.286 120.617 120.400 -0.114 0.000 2.358 84 K HA 0.293 4.633 4.320 0.033 0.000 0.197 84 K C 1.411 177.999 176.600 -0.020 0.000 1.025 84 K CA 0.601 56.859 56.287 -0.047 0.000 1.104 84 K CB 0.047 32.535 32.500 -0.020 0.000 0.855 84 K HN 0.553 nan 8.250 nan 0.000 0.531 85 G N 2.004 110.795 108.800 -0.015 0.000 2.157 85 G HA2 -0.208 3.772 3.960 0.033 0.000 0.248 85 G HA3 -0.208 3.772 3.960 0.033 0.000 0.248 85 G C -0.161 174.754 174.900 0.024 0.000 0.979 85 G CA -0.064 45.041 45.100 0.009 0.000 0.650 85 G HN 0.213 nan 8.290 nan 0.000 0.529 86 E N 0.744 120.962 120.200 0.031 0.000 2.383 86 E HA 0.453 4.823 4.350 0.033 0.000 0.264 86 E C 0.464 177.073 176.600 0.016 0.000 1.050 86 E CA 0.143 56.562 56.400 0.031 0.000 0.896 86 E CB 0.828 30.555 29.700 0.044 0.000 0.982 86 E HN 0.328 nan 8.360 nan 0.000 0.424 87 K N 0.784 121.159 120.400 -0.042 0.000 2.259 87 K HA 0.546 4.886 4.320 0.033 0.000 0.249 87 K C -0.412 175.944 176.600 -0.407 0.000 0.942 87 K CA -0.735 55.429 56.287 -0.204 0.000 0.816 87 K CB 1.927 34.308 32.500 -0.198 0.000 1.155 87 K HN 0.582 nan 8.250 nan 0.000 0.428 88 S N 0.678 115.973 115.700 -0.676 0.000 2.556 88 S HA 0.704 5.194 4.470 0.033 0.000 0.271 88 S C -1.335 172.709 174.600 -0.926 0.000 1.135 88 S CA -0.969 56.829 58.200 -0.671 0.000 0.858 88 S CB 0.722 63.761 63.200 -0.267 0.000 1.114 88 S HN 0.453 nan 8.310 nan 0.000 0.468 89 Y N -0.309 119.829 120.300 -0.270 0.000 2.499 89 Y HA 0.762 5.331 4.550 0.032 0.000 0.347 89 Y C -1.047 174.559 175.900 -0.489 0.000 0.987 89 Y CA -1.072 56.895 58.100 -0.223 0.000 1.044 89 Y CB 1.233 39.598 38.460 -0.158 0.000 1.245 89 Y HN 0.748 nan 8.280 nan 0.000 0.461 90 Y N 0.280 120.548 120.300 -0.053 0.000 2.562 90 Y HA 0.614 5.184 4.550 0.034 0.000 0.345 90 Y C -0.545 175.274 175.900 -0.135 0.000 1.045 90 Y CA -1.437 56.568 58.100 -0.159 0.000 1.028 90 Y CB 2.467 40.730 38.460 -0.329 0.000 1.297 90 Y HN 0.506 nan 8.280 nan 0.000 0.463 91 R N 1.740 122.245 120.500 0.008 0.000 2.388 91 R HA 0.830 5.190 4.340 0.033 0.000 0.314 91 R C -1.356 174.909 176.300 -0.059 0.000 0.959 91 R CA -0.663 55.423 56.100 -0.023 0.000 0.851 91 R CB 0.891 31.176 30.300 -0.025 0.000 1.168 91 R HN 0.836 nan 8.270 nan 0.000 0.472 92 A N 3.192 125.971 122.820 -0.070 0.000 2.354 92 A HA 0.520 4.860 4.320 0.033 0.000 0.281 92 A C -0.217 177.374 177.584 0.012 0.000 1.174 92 A CA -0.341 51.663 52.037 -0.055 0.000 0.828 92 A CB 0.576 19.558 19.000 -0.031 0.000 1.099 92 A HN 0.797 nan 8.150 nan 0.000 0.516 93 K N 2.176 122.595 120.400 0.032 0.000 2.687 93 K HA 0.607 4.947 4.320 0.033 0.000 0.197 93 K C 0.847 177.483 176.600 0.060 0.000 1.049 93 K CA 0.516 56.826 56.287 0.038 0.000 1.030 93 K CB 0.088 32.601 32.500 0.020 0.000 1.261 93 K HN 2.765 nan 8.250 nan 0.000 0.565 94 G N 0.985 109.828 108.800 0.073 0.000 2.650 94 G HA2 -0.263 3.717 3.960 0.033 0.000 0.264 94 G HA3 -0.263 3.717 3.960 0.033 0.000 0.264 94 G C 0.421 175.388 174.900 0.112 0.000 1.263 94 G CA 0.488 45.631 45.100 0.071 0.000 0.960 94 G HN 0.586 nan 8.290 nan 0.000 0.548 95 D N 2.105 122.567 120.400 0.103 0.000 2.369 95 D HA 0.557 5.217 4.640 0.033 0.000 0.211 95 D C 1.050 177.506 176.300 0.261 0.000 1.077 95 D CA 0.969 55.047 54.000 0.131 0.000 0.842 95 D CB 0.519 41.340 40.800 0.036 0.000 0.947 95 D HN 0.808 nan 8.370 nan 0.000 0.509 96 A N 0.691 123.629 122.820 0.196 0.000 2.301 96 A HA 0.580 4.920 4.320 0.033 0.000 0.312 96 A C -0.570 177.052 177.584 0.063 0.000 1.182 96 A CA -0.436 51.688 52.037 0.145 0.000 0.826 96 A CB 0.679 19.720 19.000 0.068 0.000 1.134 96 A HN 0.215 nan 8.150 nan 0.000 0.501 97 L N 2.756 123.922 121.223 -0.096 0.000 2.342 97 L HA 0.369 4.729 4.340 0.033 0.000 0.276 97 L C -0.580 176.220 176.870 -0.117 0.000 0.997 97 L CA -0.174 54.453 54.840 -0.355 0.000 0.838 97 L CB 1.365 42.763 42.059 -1.103 0.000 1.224 97 L HN 0.873 nan 8.230 nan 0.000 0.416 98 E N 4.810 124.977 120.200 -0.055 0.000 2.231 98 E HA 0.382 4.752 4.350 0.033 0.000 0.277 98 E C -0.642 175.885 176.600 -0.121 0.000 0.999 98 E CA -0.635 55.735 56.400 -0.050 0.000 0.827 98 E CB 2.195 31.862 29.700 -0.055 0.000 1.101 98 E HN 0.520 nan 8.360 nan 0.000 0.393 99 M N 3.576 123.049 119.600 -0.211 0.000 2.185 99 M HA 0.321 4.821 4.480 0.033 0.000 0.357 99 M C -0.511 175.623 176.300 -0.277 0.000 1.260 99 M CA 0.050 55.074 55.300 -0.460 0.000 1.124 99 M CB 0.280 32.670 32.600 -0.351 0.000 1.600 99 M HN 0.282 nan 8.290 nan 0.000 0.467 100 L N 1.085 122.147 121.223 -0.267 0.000 2.303 100 L HA 0.576 4.936 4.340 0.033 0.000 0.256 100 L C -0.531 176.279 176.870 -0.099 0.000 1.034 100 L CA -1.334 53.419 54.840 -0.146 0.000 0.832 100 L CB 1.784 43.771 42.059 -0.119 0.000 1.403 100 L HN 0.603 nan 8.230 nan 0.000 0.419 101 D N -0.491 119.827 120.400 -0.135 0.000 2.354 101 D HA 0.111 4.771 4.640 0.033 0.000 0.247 101 D C 0.840 176.880 176.300 -0.434 0.000 1.138 101 D CA -0.784 53.118 54.000 -0.163 0.000 0.958 101 D CB 0.683 41.405 40.800 -0.131 0.000 1.144 101 D HN 0.585 nan 8.370 nan 0.000 0.458 102 R N 0.004 120.090 120.500 -0.691 0.000 2.303 102 R HA -0.150 4.210 4.340 0.033 0.000 0.225 102 R C 0.317 176.281 176.300 -0.559 0.000 1.114 102 R CA 1.098 56.490 56.100 -1.179 0.000 1.007 102 R CB -0.456 29.366 30.300 -0.796 0.000 0.861 102 R HN 0.357 nan 8.270 nan 0.000 0.471 103 E N 0.287 120.287 120.200 -0.335 0.000 2.502 103 E HA 0.115 4.485 4.350 0.033 0.000 0.194 103 E C 0.993 177.491 176.600 -0.171 0.000 1.062 103 E CA 0.744 57.022 56.400 -0.203 0.000 0.867 103 E CB 0.540 30.157 29.700 -0.139 0.000 0.888 103 E HN 0.620 nan 8.360 nan 0.000 0.510 104 G N 0.798 109.476 108.800 -0.204 0.000 2.157 104 G HA2 -0.314 3.666 3.960 0.033 0.000 0.248 104 G HA3 -0.314 3.666 3.960 0.033 0.000 0.248 104 G C -0.190 174.648 174.900 -0.103 0.000 0.979 104 G CA -0.044 44.975 45.100 -0.135 0.000 0.650 104 G HN 0.359 nan 8.290 nan 0.000 0.529 105 N N 2.280 120.914 118.700 -0.109 0.000 2.499 105 N HA 0.479 5.239 4.740 0.033 0.000 0.281 105 N C -2.475 172.984 175.510 -0.086 0.000 1.098 105 N CA -1.430 51.570 53.050 -0.083 0.000 0.979 105 N CB 1.723 40.164 38.487 -0.076 0.000 1.121 105 N HN 0.131 nan 8.380 nan 0.000 0.466 106 P HA 0.066 nan 4.420 nan 0.000 0.276 106 P C -0.358 176.897 177.300 -0.075 0.000 1.230 106 P CA -0.171 62.884 63.100 -0.075 0.000 0.776 106 P CB 0.772 32.438 31.700 -0.055 0.000 0.888 107 I N 0.625 121.142 120.570 -0.089 0.000 2.581 107 I HA 0.548 4.738 4.170 0.033 0.000 0.288 107 I C -0.381 175.692 176.117 -0.073 0.000 1.047 107 I CA -0.522 60.730 61.300 -0.080 0.000 1.374 107 I CB 0.867 38.814 38.000 -0.089 0.000 1.423 107 I HN 0.313 nan 8.210 nan 0.000 0.549 108 E N 3.269 123.427 120.200 -0.070 0.000 2.407 108 E HA 0.589 4.959 4.350 0.033 0.000 0.279 108 E C -1.712 174.833 176.600 -0.091 0.000 1.012 108 E CA -0.889 55.467 56.400 -0.074 0.000 0.800 108 E CB 1.452 31.120 29.700 -0.052 0.000 1.276 108 E HN 0.582 nan 8.360 nan 0.000 0.452 109 S N 0.844 116.465 115.700 -0.131 0.000 2.566 109 S HA 0.485 4.975 4.470 0.033 0.000 0.298 109 S C -0.977 173.514 174.600 -0.181 0.000 1.083 109 S CA -1.049 57.044 58.200 -0.179 0.000 0.978 109 S CB 1.244 64.276 63.200 -0.281 0.000 1.073 109 S HN 0.427 nan 8.310 nan 0.000 0.491 110 Q N 1.466 121.181 119.800 -0.142 0.000 2.279 110 Q HA 0.430 4.790 4.340 0.033 0.000 0.256 110 Q C -1.199 174.759 176.000 -0.069 0.000 0.937 110 Q CA 0.223 55.988 55.803 -0.063 0.000 0.933 110 Q CB 0.693 29.420 28.738 -0.018 0.000 1.189 110 Q HN 0.622 nan 8.270 nan 0.000 0.417 111 F N 2.222 122.133 119.950 -0.065 0.000 2.422 111 F HA 0.353 4.885 4.527 0.009 0.000 0.333 111 F C 0.632 176.301 175.800 -0.219 0.000 1.095 111 F CA -0.774 57.135 58.000 -0.151 0.000 1.038 111 F CB 1.501 40.386 39.000 -0.190 0.000 1.156 111 F HN 0.402 nan 8.300 nan 0.000 0.483 112 N N 2.090 120.812 118.700 0.036 0.000 2.471 112 N HA 0.304 5.064 4.740 0.033 0.000 0.288 112 N C -1.596 173.626 175.510 -0.480 0.000 1.220 112 N CA -0.544 52.434 53.050 -0.119 0.000 0.893 112 N CB 1.376 39.874 38.487 0.017 0.000 1.256 112 N HN 0.455 nan 8.380 nan 0.000 0.534 113 Y N -0.424 119.883 120.300 0.011 0.000 2.658 113 Y HA 0.218 4.785 4.550 0.028 0.000 0.362 113 Y C 0.440 176.335 175.900 -0.008 0.000 1.017 113 Y CA -0.733 57.353 58.100 -0.024 0.000 1.134 113 Y CB 0.889 39.333 38.460 -0.028 0.000 1.144 113 Y HN 0.336 nan 8.280 nan 0.000 0.655 114 T N 0.739 115.331 114.554 0.064 0.000 2.855 114 T HA 0.681 5.050 4.350 0.033 0.000 0.281 114 T C -0.602 174.120 174.700 0.036 0.000 1.007 114 T CA -0.683 61.449 62.100 0.053 0.000 1.009 114 T CB 0.784 69.674 68.868 0.037 0.000 0.983 114 T HN 0.381 nan 8.240 nan 0.000 0.455 115 L N 3.448 124.692 121.223 0.035 0.000 2.265 115 L HA 0.454 4.814 4.340 0.033 0.000 0.288 115 L C 0.794 177.675 176.870 0.018 0.000 1.058 115 L CA -0.706 54.148 54.840 0.024 0.000 0.809 115 L CB 0.972 43.045 42.059 0.024 0.000 1.179 115 L HN 0.758 nan 8.230 nan 0.000 0.429 116 E N 2.687 122.896 120.200 0.014 0.000 2.289 116 E HA 0.319 4.689 4.350 0.033 0.000 0.278 116 E C -0.223 176.384 176.600 0.012 0.000 1.032 116 E CA -0.724 55.684 56.400 0.013 0.000 0.854 116 E CB 1.338 31.044 29.700 0.011 0.000 1.046 116 E HN 0.688 nan 8.360 nan 0.000 0.409 117 A N 3.420 126.247 122.820 0.012 0.000 2.537 117 A HA 0.372 4.711 4.320 0.033 0.000 0.260 117 A C -0.156 177.433 177.584 0.009 0.000 1.082 117 A CA 0.797 52.839 52.037 0.010 0.000 0.765 117 A CB -0.154 18.852 19.000 0.010 0.000 1.019 117 A HN 0.625 nan 8.150 nan 0.000 0.507 118 A N 2.278 125.103 122.820 0.008 0.000 2.530 118 A HA 0.771 5.111 4.320 0.033 0.000 0.288 118 A C -0.561 177.027 177.584 0.006 0.000 1.172 118 A CA -0.615 51.426 52.037 0.007 0.000 0.733 118 A CB 1.205 20.209 19.000 0.007 0.000 1.320 118 A HN 0.829 nan 8.150 nan 0.000 0.419 119 Q N 0.684 120.487 119.800 0.006 0.000 2.523 119 Q HA 0.561 4.920 4.340 0.033 0.000 0.251 119 Q C -0.581 175.423 176.000 0.006 0.000 1.033 119 Q CA -0.017 55.789 55.803 0.006 0.000 0.746 119 Q CB 0.854 29.596 28.738 0.006 0.000 1.189 119 Q HN 0.942 nan 8.270 nan 0.000 0.508 120 S N 0.884 116.588 115.700 0.006 0.000 2.798 120 S HA 0.883 5.372 4.470 0.033 0.000 0.312 120 S C -0.348 174.258 174.600 0.009 0.000 1.122 120 S CA -0.576 57.629 58.200 0.007 0.000 0.949 120 S CB 1.187 64.391 63.200 0.007 0.000 1.235 120 S HN 0.574 nan 8.310 nan 0.000 0.552 121 S N 0.080 115.787 115.700 0.012 0.000 2.549 121 S HA 0.581 5.070 4.470 0.033 0.000 0.297 121 S C -0.077 174.539 174.600 0.027 0.000 1.115 121 S CA -0.988 57.223 58.200 0.018 0.000 1.059 121 S CB 0.135 63.347 63.200 0.020 0.000 1.046 121 S HN 0.693 nan 8.310 nan 0.000 0.506 122 L N 3.259 124.506 121.223 0.038 0.000 2.720 122 L HA 0.058 4.418 4.340 0.033 0.000 0.289 122 L C -1.457 175.454 176.870 0.068 0.000 1.232 122 L CA -0.757 54.121 54.840 0.064 0.000 0.915 122 L CB -0.377 41.740 42.059 0.097 0.000 1.184 122 L HN 0.601 nan 8.230 nan 0.000 0.491 123 P HA -0.002 nan 4.420 nan 0.000 0.269 123 P C 0.015 177.330 177.300 0.026 0.000 1.215 123 P CA -0.110 63.008 63.100 0.030 0.000 0.780 123 P CB 0.878 32.594 31.700 0.027 0.000 0.898 124 M N -0.590 118.965 119.600 -0.075 0.000 2.337 124 M HA 0.061 4.561 4.480 0.033 0.000 0.256 124 M C 0.368 176.426 176.300 -0.403 0.000 1.075 124 M CA 0.236 55.358 55.300 -0.297 0.000 1.024 124 M CB -0.034 32.388 32.600 -0.297 0.000 1.429 124 M HN 0.237 nan 8.290 nan 0.000 0.497 125 T N 4.479 118.924 114.554 -0.181 0.000 2.908 125 T HA 0.087 4.457 4.350 0.033 0.000 0.301 125 T C -2.189 172.438 174.700 -0.122 0.000 1.019 125 T CA -0.511 61.507 62.100 -0.137 0.000 1.152 125 T CB -0.020 68.805 68.868 -0.070 0.000 0.966 125 T HN 0.175 nan 8.240 nan 0.000 0.540 126 P HA 0.268 nan 4.420 nan 0.000 0.275 126 P C -0.597 176.672 177.300 -0.052 0.000 1.227 126 P CA -0.500 62.560 63.100 -0.066 0.000 0.781 126 P CB 0.723 32.387 31.700 -0.061 0.000 0.906 127 M N 0.060 119.626 119.600 -0.057 0.000 2.690 127 M HA 0.583 5.083 4.480 0.033 0.000 0.302 127 M C -0.913 175.354 176.300 -0.054 0.000 1.234 127 M CA -0.640 54.635 55.300 -0.042 0.000 0.853 127 M CB 1.936 34.520 32.600 -0.028 0.000 1.748 127 M HN -0.039 nan 8.290 nan 0.000 0.469 128 T N 2.648 117.190 114.554 -0.021 0.000 2.845 128 T HA 0.689 5.059 4.350 0.033 0.000 0.288 128 T C -0.666 174.048 174.700 0.023 0.000 0.980 128 T CA -0.402 61.693 62.100 -0.008 0.000 1.071 128 T CB 0.787 69.664 68.868 0.015 0.000 0.941 128 T HN 0.452 nan 8.240 nan 0.000 0.487 129 L N 2.806 124.051 121.223 0.038 0.000 2.370 129 L HA 0.706 5.065 4.340 0.033 0.000 0.266 129 L C -0.146 176.937 176.870 0.356 0.000 1.002 129 L CA -0.791 54.149 54.840 0.167 0.000 0.818 129 L CB 1.959 44.009 42.059 -0.015 0.000 1.325 129 L HN 0.351 nan 8.230 nan 0.000 0.418 130 R N 0.686 121.442 120.500 0.428 0.000 2.435 130 R HA 0.818 5.178 4.340 0.033 0.000 0.308 130 R C -0.585 175.784 176.300 0.115 0.000 0.975 130 R CA -0.272 55.996 56.100 0.280 0.000 0.867 130 R CB 1.686 32.078 30.300 0.153 0.000 1.171 130 R HN 0.834 nan 8.270 nan 0.000 0.470 131 G N 1.742 110.326 108.800 -0.360 0.000 2.649 131 G HA2 0.346 4.326 3.960 0.033 0.000 0.290 131 G HA3 0.346 4.326 3.960 0.033 0.000 0.290 131 G C -1.305 173.145 174.900 -0.749 0.000 1.426 131 G CA -0.784 43.697 45.100 -1.031 0.000 0.794 131 G HN 0.237 nan 8.290 nan 0.000 0.483 132 M N 1.384 120.681 119.600 -0.504 0.000 2.193 132 M HA 0.260 4.760 4.480 0.033 0.000 0.342 132 M C -0.749 175.491 176.300 -0.101 0.000 1.413 132 M CA -0.906 54.286 55.300 -0.181 0.000 1.191 132 M CB 0.237 32.772 32.600 -0.109 0.000 1.633 132 M HN 0.526 nan 8.290 nan 0.000 0.458 133 Y N 3.832 124.111 120.300 -0.034 0.000 2.309 133 Y HA 0.434 5.003 4.550 0.033 0.000 0.327 133 Y C -1.465 174.437 175.900 0.003 0.000 1.172 133 Y CA -0.279 57.863 58.100 0.069 0.000 1.280 133 Y CB 0.757 39.365 38.460 0.248 0.000 1.234 133 Y HN 0.559 nan 8.280 nan 0.000 0.512 134 F N 7.503 126.959 119.950 -0.823 0.000 2.588 134 F HA 0.366 4.912 4.527 0.033 0.000 0.318 134 F C -2.192 173.178 175.800 -0.716 0.000 1.155 134 F CA -0.917 56.682 58.000 -0.667 0.000 0.967 134 F CB 0.893 39.743 39.000 -0.249 0.000 1.236 134 F HN 0.514 nan 8.300 nan 0.000 0.455 135 Y N 7.940 127.529 120.300 -1.185 0.000 2.391 135 Y HA 0.750 5.320 4.550 0.033 0.000 0.341 135 Y C -1.319 174.228 175.900 -0.589 0.000 0.965 135 Y CA -1.427 56.271 58.100 -0.670 0.000 1.067 135 Y CB 1.818 40.194 38.460 -0.140 0.000 1.199 135 Y HN 0.705 nan 8.280 nan 0.000 0.450 136 M N 5.837 124.771 119.600 -1.110 0.000 2.342 136 M HA 0.495 4.995 4.480 0.033 0.000 0.260 136 M C -1.063 174.854 176.300 -0.638 0.000 1.023 136 M CA 0.163 54.969 55.300 -0.824 0.000 0.919 136 M CB 1.281 33.482 32.600 -0.666 0.000 2.048 136 M HN 1.305 nan 8.290 nan 0.000 0.479 137 A N 3.540 126.044 122.820 -0.527 0.000 2.734 137 A HA -0.104 4.236 4.320 0.033 0.000 0.294 137 A C 0.198 177.614 177.584 -0.280 0.000 1.455 137 A CA 1.370 53.226 52.037 -0.302 0.000 0.730 137 A CB -2.355 16.533 19.000 -0.186 0.000 1.077 137 A HN 1.215 nan 8.150 nan 0.000 0.448 138 D N -3.117 117.086 120.400 -0.328 0.000 2.955 138 D HA -0.072 4.588 4.640 0.033 0.000 0.226 138 D C 0.261 176.619 176.300 0.098 0.000 1.178 138 D CA 2.435 56.439 54.000 0.008 0.000 0.808 138 D CB -1.321 39.509 40.800 0.050 0.000 1.099 138 D HN 2.073 nan 8.370 nan 0.000 0.421 139 A N -0.379 122.387 122.820 -0.090 0.000 2.356 139 A HA 0.841 5.181 4.320 0.033 0.000 0.310 139 A C -0.341 177.302 177.584 0.099 0.000 1.075 139 A CA 0.051 52.103 52.037 0.025 0.000 0.746 139 A CB 1.866 20.830 19.000 -0.060 0.000 1.221 139 A HN 0.441 nan 8.150 nan 0.000 0.443 140 A N 1.862 124.771 122.820 0.148 0.000 2.331 140 A HA 0.887 5.227 4.320 0.033 0.000 0.320 140 A C 0.040 177.591 177.584 -0.054 0.000 1.138 140 A CA -0.053 51.991 52.037 0.012 0.000 0.790 140 A CB 0.909 19.951 19.000 0.071 0.000 1.206 140 A HN 1.576 nan 8.150 nan 0.000 0.470 141 T N -1.310 113.145 114.554 -0.165 0.000 2.906 141 T HA 0.711 5.081 4.350 0.033 0.000 0.295 141 T C -1.054 173.691 174.700 0.075 0.000 1.061 141 T CA -0.461 61.651 62.100 0.019 0.000 1.000 141 T CB 1.440 70.344 68.868 0.060 0.000 1.103 141 T HN 0.928 nan 8.240 nan 0.000 0.486 142 F N 1.455 121.431 119.950 0.043 0.000 2.659 142 F HA 0.484 5.031 4.527 0.033 0.000 0.342 142 F C -0.435 175.386 175.800 0.035 0.000 1.168 142 F CA -0.494 57.574 58.000 0.114 0.000 1.003 142 F CB 1.660 40.813 39.000 0.255 0.000 1.267 142 F HN 0.668 nan 8.300 nan 0.000 0.463 143 T N 4.852 119.330 114.554 -0.126 0.000 2.863 143 T HA 0.056 4.426 4.350 0.033 0.000 0.299 143 T C -0.405 174.135 174.700 -0.267 0.000 0.973 143 T CA -0.080 61.918 62.100 -0.170 0.000 0.994 143 T CB -0.308 68.470 68.868 -0.149 0.000 0.961 143 T HN 0.644 nan 8.240 nan 0.000 0.552 144 D N 2.103 122.473 120.400 -0.051 0.000 2.487 144 D HA -0.002 4.658 4.640 0.033 0.000 0.243 144 D C 1.099 177.416 176.300 0.029 0.000 1.154 144 D CA -0.119 53.984 54.000 0.172 0.000 0.876 144 D CB 0.486 41.572 40.800 0.477 0.000 1.161 144 D HN 0.445 nan 8.370 nan 0.000 0.478 145 c N 3.889 122.500 118.600 0.018 0.000 2.440 145 c HA -0.139 4.450 4.570 0.033 0.000 0.282 145 c C 2.752 176.873 174.090 0.051 0.000 1.223 145 c CA 1.057 57.393 56.329 0.011 0.000 1.744 145 c CB -1.463 41.059 42.510 0.021 0.000 2.061 145 c HN 0.905 nan 8.230 nan 0.000 0.456 146 A N 0.867 123.745 122.820 0.096 0.000 1.881 146 A HA -0.314 4.026 4.320 0.033 0.000 0.219 146 A C 2.188 179.823 177.584 0.085 0.000 1.215 146 A CA 3.610 55.704 52.037 0.095 0.000 0.648 146 A CB -1.480 17.596 19.000 0.127 0.000 0.832 146 A HN 0.761 nan 8.150 nan 0.000 0.455 147 T N -4.411 110.213 114.554 0.117 0.000 3.100 147 T HA 0.393 4.763 4.350 0.033 0.000 0.253 147 T C 1.584 176.299 174.700 0.026 0.000 1.118 147 T CA 1.045 63.198 62.100 0.088 0.000 1.058 147 T CB -0.031 68.926 68.868 0.148 0.000 0.953 147 T HN 1.909 nan 8.240 nan 0.000 0.515 148 G N 1.764 110.568 108.800 0.006 0.000 2.238 148 G HA2 -0.292 3.688 3.960 0.033 0.000 0.270 148 G HA3 -0.292 3.688 3.960 0.033 0.000 0.270 148 G C 0.234 175.079 174.900 -0.092 0.000 0.977 148 G CA 0.517 45.594 45.100 -0.039 0.000 0.639 148 G HN 0.604 nan 8.290 nan 0.000 0.544 149 K N 0.159 120.481 120.400 -0.129 0.000 2.202 149 K HA 0.422 4.762 4.320 0.033 0.000 0.264 149 K C 0.406 176.696 176.600 -0.516 0.000 1.010 149 K CA -0.544 55.585 56.287 -0.263 0.000 0.940 149 K CB 1.019 33.385 32.500 -0.224 0.000 0.983 149 K HN 0.325 nan 8.250 nan 0.000 0.475 150 R N 3.073 123.285 120.500 -0.480 0.000 2.388 150 R HA 0.259 4.619 4.340 0.033 0.000 0.314 150 R C -1.034 175.056 176.300 -0.349 0.000 0.959 150 R CA -0.340 55.510 56.100 -0.417 0.000 0.851 150 R CB 0.198 30.404 30.300 -0.155 0.000 1.168 150 R HN 0.398 nan 8.270 nan 0.000 0.472 151 F N 2.768 122.849 119.950 0.218 0.000 2.411 151 F HA 0.523 5.070 4.527 0.033 0.000 0.324 151 F C 0.921 176.815 175.800 0.158 0.000 1.086 151 F CA -1.153 56.961 58.000 0.189 0.000 1.028 151 F CB 0.788 39.956 39.000 0.279 0.000 1.284 151 F HN 0.112 nan 8.300 nan 0.000 0.501 152 M N 1.158 120.956 119.600 0.330 0.000 2.314 152 M HA 0.494 4.993 4.480 0.033 0.000 0.342 152 M C -1.067 175.338 176.300 0.175 0.000 1.171 152 M CA -0.753 54.664 55.300 0.196 0.000 1.098 152 M CB 1.697 34.379 32.600 0.136 0.000 1.559 152 M HN 0.252 nan 8.290 nan 0.000 0.459 153 V N 2.280 122.272 119.914 0.131 0.000 2.417 153 V HA 0.502 4.642 4.120 0.033 0.000 0.291 153 V C 0.259 176.390 176.094 0.061 0.000 1.024 153 V CA -1.137 61.219 62.300 0.093 0.000 0.861 153 V CB 1.415 33.353 31.823 0.192 0.000 0.985 153 V HN 1.009 nan 8.190 nan 0.000 0.436 154 A N 4.241 127.061 122.820 0.000 0.000 2.555 154 A HA 0.152 4.491 4.320 0.033 0.000 0.233 154 A C 0.414 178.003 177.584 0.009 0.000 1.060 154 A CA 0.075 52.108 52.037 -0.008 0.000 0.759 154 A CB -0.368 18.598 19.000 -0.057 0.000 0.995 154 A HN 0.912 nan 8.150 nan 0.000 0.506 155 N N 1.173 119.881 118.700 0.013 0.000 2.468 155 N HA 0.309 5.069 4.740 0.033 0.000 0.265 155 N C -0.470 175.021 175.510 -0.031 0.000 1.199 155 N CA 0.555 53.603 53.050 -0.003 0.000 0.928 155 N CB 0.359 38.860 38.487 0.023 0.000 1.059 155 N HN 0.708 nan 8.380 nan 0.000 0.467 156 N N 0.784 119.445 118.700 -0.065 0.000 2.480 156 N HA 0.460 5.219 4.740 0.033 0.000 0.289 156 N C 0.154 175.613 175.510 -0.085 0.000 1.073 156 N CA -0.545 52.468 53.050 -0.061 0.000 0.885 156 N CB 1.218 39.671 38.487 -0.057 0.000 1.421 156 N HN 0.436 nan 8.380 nan 0.000 0.503 157 A N 2.646 125.432 122.820 -0.057 0.000 1.849 157 A HA -0.201 4.139 4.320 0.033 0.000 0.217 157 A C 1.834 179.388 177.584 -0.049 0.000 1.202 157 A CA 1.890 53.897 52.037 -0.050 0.000 0.629 157 A CB -0.890 18.097 19.000 -0.022 0.000 0.834 157 A HN 0.766 nan 8.150 nan 0.000 0.447 158 E N -0.396 119.784 120.200 -0.033 0.000 2.048 158 E HA -0.224 4.146 4.350 0.033 0.000 0.202 158 E C 1.818 178.408 176.600 -0.016 0.000 1.021 158 E CA 1.643 58.030 56.400 -0.022 0.000 0.825 158 E CB -0.595 29.094 29.700 -0.017 0.000 0.756 158 E HN 0.389 nan 8.360 nan 0.000 0.454 159 L N 1.062 122.270 121.223 -0.025 0.000 2.013 159 L HA -0.232 4.127 4.340 0.033 0.000 0.212 159 L C 2.045 178.915 176.870 0.000 0.000 1.073 159 L CA 2.256 57.093 54.840 -0.004 0.000 0.753 159 L CB -0.581 41.430 42.059 -0.080 0.000 0.890 159 L HN 0.225 nan 8.230 nan 0.000 0.432 160 E N -1.143 119.015 120.200 -0.069 0.000 2.110 160 E HA -0.213 4.157 4.350 0.033 0.000 0.193 160 E C 2.217 178.832 176.600 0.026 0.000 0.988 160 E CA 1.221 57.577 56.400 -0.073 0.000 0.804 160 E CB -0.101 29.327 29.700 -0.453 0.000 0.745 160 E HN 0.499 nan 8.360 nan 0.000 0.458 161 R N 0.507 120.998 120.500 -0.016 0.000 2.075 161 R HA -0.099 4.261 4.340 0.033 0.000 0.230 161 R C 2.610 178.869 176.300 -0.069 0.000 1.140 161 R CA 1.541 57.628 56.100 -0.021 0.000 0.928 161 R CB -0.616 29.673 30.300 -0.019 0.000 0.834 161 R HN 0.020 nan 8.270 nan 0.000 0.429 162 S N 0.761 116.426 115.700 -0.059 0.000 2.378 162 S HA -0.280 4.210 4.470 0.033 0.000 0.229 162 S C 1.748 176.093 174.600 -0.425 0.000 1.052 162 S CA 1.958 60.094 58.200 -0.107 0.000 1.084 162 S CB -0.655 62.602 63.200 0.096 0.000 0.950 162 S HN 0.416 nan 8.310 nan 0.000 0.440 163 Y N 2.487 122.339 120.300 -0.746 0.000 2.114 163 Y HA -0.189 4.381 4.550 0.034 0.000 0.282 163 Y C 1.867 177.490 175.900 -0.460 0.000 1.165 163 Y CA 1.345 58.782 58.100 -1.106 0.000 1.148 163 Y CB -0.821 37.404 38.460 -0.391 0.000 0.972 163 Y HN 0.184 nan 8.280 nan 0.000 0.504 164 L N 0.188 121.093 121.223 -0.529 0.000 2.012 164 L HA -0.240 4.120 4.340 0.033 0.000 0.210 164 L C 2.874 179.533 176.870 -0.353 0.000 1.073 164 L CA 1.463 56.010 54.840 -0.489 0.000 0.748 164 L CB -1.239 40.701 42.059 -0.198 0.000 0.891 164 L HN 0.341 nan 8.230 nan 0.000 0.431 165 A N -0.180 122.488 122.820 -0.253 0.000 1.978 165 A HA -0.165 4.174 4.320 0.033 0.000 0.220 165 A C 2.469 179.949 177.584 -0.173 0.000 1.170 165 A CA 1.908 53.843 52.037 -0.169 0.000 0.636 165 A CB -0.612 18.318 19.000 -0.116 0.000 0.810 165 A HN 0.446 nan 8.150 nan 0.000 0.448 166 A N 0.714 123.384 122.820 -0.251 0.000 1.855 166 A HA -0.054 4.285 4.320 0.033 0.000 0.213 166 A C 2.084 179.584 177.584 -0.140 0.000 1.195 166 A CA 1.195 53.131 52.037 -0.169 0.000 0.610 166 A CB -0.525 18.363 19.000 -0.186 0.000 0.837 166 A HN 0.654 nan 8.150 nan 0.000 0.444 167 R N -0.101 120.253 120.500 -0.243 0.000 2.417 167 R HA 0.118 4.478 4.340 0.033 0.000 0.220 167 R C 1.322 177.559 176.300 -0.106 0.000 1.128 167 R CA 0.999 57.004 56.100 -0.158 0.000 1.048 167 R CB -1.104 29.010 30.300 -0.309 0.000 0.835 167 R HN 0.792 nan 8.270 nan 0.000 0.483 168 G N 0.190 108.924 108.800 -0.110 0.000 2.602 168 G HA2 -0.433 3.547 3.960 0.033 0.000 0.310 168 G HA3 -0.433 3.547 3.960 0.033 0.000 0.310 168 G C 0.087 174.944 174.900 -0.071 0.000 1.183 168 G CA 0.576 45.634 45.100 -0.070 0.000 0.979 168 G HN 1.024 nan 8.290 nan 0.000 0.545 169 H N -0.234 118.811 119.070 -0.042 0.000 2.675 169 H HA 0.925 5.501 4.556 0.033 0.000 0.258 169 H C 0.432 175.751 175.328 -0.015 0.000 1.271 169 H CA 0.827 56.855 56.048 -0.033 0.000 1.462 169 H CB 0.674 30.423 29.762 -0.022 0.000 1.467 169 H HN 2.182 nan 8.280 nan 0.000 0.501 170 S N 0.257 115.951 115.700 -0.010 0.000 2.701 170 S HA 0.207 4.697 4.470 0.033 0.000 0.267 170 S C -1.348 173.292 174.600 0.066 0.000 1.034 170 S CA -0.932 57.282 58.200 0.022 0.000 0.867 170 S CB 0.824 64.038 63.200 0.023 0.000 1.123 170 S HN 0.416 nan 8.310 nan 0.000 0.470 171 E N 0.978 121.242 120.200 0.107 0.000 2.364 171 E HA 0.393 4.763 4.350 0.033 0.000 0.270 171 E C 0.123 176.848 176.600 0.208 0.000 1.398 171 E CA -0.054 56.487 56.400 0.236 0.000 1.721 171 E CB 0.276 30.101 29.700 0.209 0.000 1.525 171 E HN 0.730 nan 8.360 nan 0.000 0.446 172 K N 2.062 122.583 120.400 0.201 0.000 2.235 172 K HA 0.415 4.755 4.320 0.033 0.000 0.266 172 K C -2.652 174.130 176.600 0.303 0.000 0.980 172 K CA -2.056 54.309 56.287 0.131 0.000 0.849 172 K CB 0.638 33.187 32.500 0.081 0.000 1.098 172 K HN -0.043 nan 8.250 nan 0.000 0.445 173 P HA 0.220 nan 4.420 nan 0.000 0.276 173 P C -0.537 176.964 177.300 0.335 0.000 1.235 173 P CA -0.231 63.062 63.100 0.322 0.000 0.772 173 P CB 0.955 32.662 31.700 0.011 0.000 0.871 174 V N 5.053 125.288 119.914 0.534 0.000 2.481 174 V HA 0.120 4.260 4.120 0.033 0.000 0.286 174 V C 1.003 177.352 176.094 0.426 0.000 1.042 174 V CA -0.872 61.704 62.300 0.460 0.000 0.928 174 V CB 1.276 33.421 31.823 0.537 0.000 0.986 174 V HN 0.477 nan 8.190 nan 0.000 0.462 175 L N 5.284 126.682 121.223 0.292 0.000 2.506 175 L HA 0.255 4.615 4.340 0.033 0.000 0.281 175 L C -0.421 176.565 176.870 0.194 0.000 1.228 175 L CA 0.914 55.872 54.840 0.197 0.000 0.850 175 L CB 0.271 42.453 42.059 0.206 0.000 1.110 175 L HN 0.611 nan 8.230 nan 0.000 0.496 176 L N 3.943 125.188 121.223 0.036 0.000 2.472 176 L HA 0.446 4.806 4.340 0.033 0.000 0.260 176 L C -1.358 175.505 176.870 -0.013 0.000 0.963 176 L CA -0.297 54.428 54.840 -0.192 0.000 0.829 176 L CB 2.138 43.986 42.059 -0.353 0.000 1.348 176 L HN 0.733 nan 8.230 nan 0.000 0.408 177 S N 4.125 119.768 115.700 -0.094 0.000 2.640 177 S HA 0.707 5.197 4.470 0.033 0.000 0.320 177 S C -1.310 173.256 174.600 -0.057 0.000 1.097 177 S CA -0.369 57.858 58.200 0.044 0.000 1.092 177 S CB 1.197 64.484 63.200 0.145 0.000 0.988 177 S HN 0.576 nan 8.310 nan 0.000 0.470 178 V N 3.922 123.824 119.914 -0.021 0.000 3.159 178 V HA 0.632 4.771 4.120 0.033 0.000 0.308 178 V C -1.170 174.867 176.094 -0.096 0.000 1.190 178 V CA -0.805 61.434 62.300 -0.100 0.000 1.037 178 V CB 2.329 34.051 31.823 -0.168 0.000 1.060 178 V HN 0.941 nan 8.190 nan 0.000 0.437 179 E N 1.851 121.990 120.200 -0.101 0.000 2.266 179 E HA 0.693 5.063 4.350 0.033 0.000 0.277 179 E C -0.149 176.370 176.600 -0.135 0.000 1.018 179 E CA 0.097 56.439 56.400 -0.096 0.000 0.840 179 E CB 1.853 31.515 29.700 -0.063 0.000 1.082 179 E HN 1.047 nan 8.360 nan 0.000 0.395 180 G N 1.665 110.367 108.800 -0.162 0.000 2.548 180 G HA2 0.386 4.366 3.960 0.033 0.000 0.301 180 G HA3 0.386 4.366 3.960 0.033 0.000 0.301 180 G C -1.666 173.117 174.900 -0.197 0.000 1.349 180 G CA -0.687 44.287 45.100 -0.210 0.000 0.792 180 G HN 0.617 nan 8.290 nan 0.000 0.481 181 H N -1.358 117.456 119.070 -0.425 0.000 3.046 181 H HA 0.578 5.153 4.556 0.033 0.000 0.361 181 H C -1.726 173.301 175.328 -0.501 0.000 1.235 181 H CA -1.119 54.679 56.048 -0.418 0.000 1.146 181 H CB 0.977 30.624 29.762 -0.192 0.000 1.859 181 H HN 0.342 nan 8.280 nan 0.000 0.548 182 F N 0.668 120.532 119.950 -0.143 0.000 2.382 182 F HA 0.490 5.037 4.527 0.033 0.000 0.331 182 F C 1.206 176.943 175.800 -0.104 0.000 1.121 182 F CA 0.291 58.174 58.000 -0.195 0.000 1.183 182 F CB 1.815 40.705 39.000 -0.183 0.000 1.207 182 F HN 0.661 nan 8.300 nan 0.000 0.555 183 T N 2.494 117.089 114.554 0.067 0.000 2.802 183 T HA 0.473 4.843 4.350 0.033 0.000 0.311 183 T C -1.376 173.351 174.700 0.044 0.000 1.405 183 T CA -0.779 61.351 62.100 0.049 0.000 1.016 183 T CB 0.855 69.715 68.868 -0.013 0.000 1.352 183 T HN 0.438 nan 8.240 nan 0.000 0.498 184 L N 3.287 124.533 121.223 0.039 0.000 2.290 184 L HA 0.451 4.811 4.340 0.033 0.000 0.284 184 L C 1.265 178.149 176.870 0.024 0.000 1.078 184 L CA -0.229 54.630 54.840 0.031 0.000 0.815 184 L CB 1.332 43.407 42.059 0.027 0.000 1.162 184 L HN 0.862 nan 8.230 nan 0.000 0.435 185 E N 1.978 122.193 120.200 0.025 0.000 2.067 185 E HA 0.177 4.547 4.350 0.033 0.000 0.194 185 E C 1.061 177.674 176.600 0.021 0.000 0.950 185 E CA 0.944 57.356 56.400 0.021 0.000 0.872 185 E CB 0.538 30.253 29.700 0.025 0.000 0.877 185 E HN 0.872 nan 8.360 nan 0.000 0.470 186 G N 0.416 109.230 108.800 0.024 0.000 3.154 186 G HA2 -0.138 3.841 3.960 0.033 0.000 0.114 186 G HA3 -0.138 3.841 3.960 0.033 0.000 0.114 186 G C -1.046 173.867 174.900 0.021 0.000 2.421 186 G CA 0.002 45.114 45.100 0.021 0.000 1.271 186 G HN 0.403 nan 8.290 nan 0.000 0.371 187 N N 1.077 119.790 118.700 0.022 0.000 4.007 187 N HA 0.351 5.110 4.740 0.033 0.000 0.141 187 N C -1.909 173.613 175.510 0.021 0.000 1.418 187 N CA -0.193 52.870 53.050 0.022 0.000 1.130 187 N CB -0.466 38.032 38.487 0.018 0.000 1.740 187 N HN 0.685 nan 8.380 nan 0.000 0.731 194 T N -1.911 112.660 114.554 0.027 0.000 2.841 194 T HA 0.502 4.872 4.350 0.033 0.000 0.283 194 T C -0.118 174.608 174.700 0.045 0.000 1.000 194 T CA -0.942 61.179 62.100 0.035 0.000 0.977 194 T CB 2.291 71.184 68.868 0.041 0.000 0.979 194 T HN 0.606 nan 8.240 nan 0.000 0.446 195 K N 1.836 122.264 120.400 0.046 0.000 2.472 195 K HA 0.364 4.704 4.320 0.033 0.000 0.280 195 K C -0.933 175.740 176.600 0.121 0.000 1.028 195 K CA -0.268 56.057 56.287 0.063 0.000 1.045 195 K CB 0.300 32.801 32.500 0.002 0.000 0.902 195 K HN 0.536 nan 8.250 nan 0.000 0.478 196 V N 5.667 125.661 119.914 0.133 0.000 2.925 196 V HA 0.340 4.480 4.120 0.033 0.000 0.311 196 V C -1.362 174.753 176.094 0.035 0.000 1.104 196 V CA -1.163 61.203 62.300 0.110 0.000 0.954 196 V CB 1.988 33.837 31.823 0.042 0.000 1.022 196 V HN 0.730 nan 8.190 nan 0.000 0.427 197 L N 5.803 126.993 121.223 -0.055 0.000 2.290 197 L HA 0.823 5.183 4.340 0.033 0.000 0.284 197 L C 0.158 176.818 176.870 -0.349 0.000 1.078 197 L CA 0.512 55.113 54.840 -0.397 0.000 0.815 197 L CB 1.012 42.788 42.059 -0.473 0.000 1.162 197 L HN 0.827 nan 8.230 nan 0.000 0.435 198 A N 7.779 130.286 122.820 -0.522 0.000 2.291 198 A HA 0.743 5.083 4.320 0.033 0.000 0.311 198 A C -2.634 174.692 177.584 -0.429 0.000 1.224 198 A CA -1.563 50.201 52.037 -0.454 0.000 0.821 198 A CB 0.440 19.108 19.000 -0.554 0.000 1.172 198 A HN 0.591 nan 8.150 nan 0.000 0.494 199 P HA 0.164 nan 4.420 nan 0.000 0.269 199 P C -0.790 176.472 177.300 -0.064 0.000 1.209 199 P CA 0.444 63.448 63.100 -0.160 0.000 0.776 199 P CB 1.168 32.788 31.700 -0.132 0.000 0.876 200 D N -0.718 119.658 120.400 -0.040 0.000 2.500 200 D HA 0.091 4.751 4.640 0.033 0.000 0.217 200 D C 0.332 176.611 176.300 -0.035 0.000 1.159 200 D CA 0.403 54.400 54.000 -0.004 0.000 0.828 200 D CB 0.496 41.305 40.800 0.014 0.000 1.039 200 D HN 0.474 nan 8.370 nan 0.000 0.512 201 T N -2.719 111.801 114.554 -0.056 0.000 2.843 201 T HA 0.753 5.123 4.350 0.033 0.000 0.302 201 T C -0.200 174.455 174.700 -0.075 0.000 1.232 201 T CA -0.951 61.115 62.100 -0.057 0.000 1.009 201 T CB 1.640 70.473 68.868 -0.057 0.000 1.254 201 T HN -0.079 nan 8.240 nan 0.000 0.504 202 A N 0.811 123.592 122.820 -0.066 0.000 2.346 202 A HA 0.721 5.061 4.320 0.033 0.000 0.255 202 A C 1.161 178.674 177.584 -0.118 0.000 1.113 202 A CA 0.079 52.072 52.037 -0.072 0.000 0.798 202 A CB -0.834 18.139 19.000 -0.046 0.000 1.073 202 A HN 1.453 nan 8.150 nan 0.000 0.502 203 G N -1.368 107.351 108.800 -0.135 0.000 2.486 203 G HA2 0.455 4.435 3.960 0.033 0.000 0.272 203 G HA3 0.455 4.435 3.960 0.033 0.000 0.272 203 G C -0.201 174.534 174.900 -0.276 0.000 1.426 203 G CA 0.296 45.219 45.100 -0.295 0.000 1.058 203 G HN 0.828 nan 8.290 nan 0.000 0.531 204 K N -0.941 119.175 120.400 -0.474 0.000 2.675 204 K HA 0.204 4.543 4.320 0.033 0.000 0.274 204 K C -1.517 174.632 176.600 -0.752 0.000 1.444 204 K CA -0.274 55.748 56.287 -0.442 0.000 0.925 204 K CB -0.559 31.753 32.500 -0.313 0.000 1.401 204 K HN 0.253 nan 8.250 nan 0.000 0.504 205 F N 2.113 121.795 119.950 -0.446 0.000 2.412 205 F HA 0.371 4.919 4.527 0.034 0.000 0.348 205 F C 0.102 175.601 175.800 -0.502 0.000 1.102 205 F CA 0.028 57.805 58.000 -0.372 0.000 1.196 205 F CB 0.738 39.673 39.000 -0.107 0.000 1.144 205 F HN 0.215 nan 8.300 nan 0.000 0.541 206 Y N 3.758 124.203 120.300 0.242 0.000 2.805 206 Y HA 0.260 4.830 4.550 0.033 0.000 0.339 206 Y C -1.701 174.293 175.900 0.156 0.000 1.012 206 Y CA -2.869 55.321 58.100 0.150 0.000 1.262 206 Y CB 0.273 38.786 38.460 0.089 0.000 1.100 206 Y HN 0.353 nan 8.280 nan 0.000 0.559 207 P HA -0.211 nan 4.420 nan 0.000 0.216 207 P C 1.158 178.541 177.300 0.139 0.000 1.150 207 P CA 2.171 65.375 63.100 0.174 0.000 0.837 207 P CB 0.378 32.145 31.700 0.112 0.000 0.786 208 N N 0.960 119.740 118.700 0.133 0.000 2.062 208 N HA -0.108 4.651 4.740 0.033 0.000 0.191 208 N C 1.471 177.029 175.510 0.080 0.000 1.042 208 N CA 1.100 54.204 53.050 0.090 0.000 0.845 208 N CB -0.844 37.688 38.487 0.075 0.000 1.024 208 N HN 0.362 nan 8.380 nan 0.000 0.424 209 Q N 0.690 120.543 119.800 0.089 0.000 2.185 209 Q HA 0.332 4.692 4.340 0.033 0.000 0.225 209 Q C -1.152 174.894 176.000 0.078 0.000 0.983 209 Q CA -0.385 55.455 55.803 0.060 0.000 0.950 209 Q CB 1.081 29.833 28.738 0.023 0.000 1.176 209 Q HN 0.697 nan 8.270 nan 0.000 0.510 210 D N -0.978 119.450 120.400 0.046 0.000 2.712 210 D HA 0.186 4.846 4.640 0.033 0.000 0.252 210 D C 0.744 177.058 176.300 0.022 0.000 1.123 210 D CA -0.530 53.494 54.000 0.040 0.000 1.109 210 D CB 0.367 41.178 40.800 0.019 0.000 1.313 210 D HN 0.531 nan 8.370 nan 0.000 0.629 211 c N 0.066 118.669 118.600 0.006 0.000 2.388 211 c HA -0.079 4.511 4.570 0.033 0.000 0.277 211 c C 1.538 175.628 174.090 -0.001 0.000 1.210 211 c CA 0.896 57.225 56.329 -0.000 0.000 1.743 211 c CB -1.357 41.146 42.510 -0.013 0.000 2.047 211 c HN 0.538 nan 8.230 nan 0.000 0.458 212 S N 1.548 117.246 115.700 -0.004 0.000 2.643 212 S HA 0.250 4.739 4.470 0.033 0.000 0.329 212 S C 0.379 174.975 174.600 -0.007 0.000 1.193 212 S CA 0.793 58.990 58.200 -0.005 0.000 1.293 212 S CB -0.448 62.749 63.200 -0.005 0.000 1.205 212 S HN 0.865 nan 8.310 nan 0.000 0.550 213 S N 1.132 116.826 115.700 -0.011 0.000 4.481 213 S HA 0.046 4.536 4.470 0.033 0.000 0.057 213 S C -0.545 174.037 174.600 -0.030 0.000 0.861 213 S CA -0.742 57.446 58.200 -0.020 0.000 0.865 213 S CB -1.359 61.827 63.200 -0.023 0.000 0.658 213 S HN 0.250 nan 8.310 nan 0.000 0.778 214 L N 0.000 121.210 121.223 -0.022 0.000 2.949 214 L HA 0.000 4.360 4.340 0.033 0.000 0.249 214 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 214 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 214 L HN 0.000 nan 8.230 nan 0.000 0.502