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 2fu5_1_D DATA FIRST_RESID 3 DATA SEQUENCE KTYDYLFKLL LIGDSXXXXX XXXXXXXXXA FNSTFISTIG IDFKIRTIEL DATA SEQUENCE DGKRIKLQIW DTAGQERFRT ITTAYYRGAM GIMLVYDITN EKSFDNIRNW DATA SEQUENCE IRNIEEHASA DVEKMILGNK XDVXDKRQVS KERGEKLALD YGIKFMETXX DATA SEQUENCE XANINVENAF FTLARDIKAK MDKNWK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.465 176.600 -0.225 0.000 0.988 3 K CA 0.000 56.120 56.287 -0.278 0.000 0.838 3 K CB 0.000 32.215 32.500 -0.475 0.000 1.064 4 T N -1.902 112.530 114.554 -0.203 0.000 3.176 4 T HA 0.293 4.643 4.350 -0.000 0.000 0.263 4 T C -0.194 174.557 174.700 0.085 0.000 1.021 4 T CA -0.063 62.026 62.100 -0.019 0.000 0.905 4 T CB -0.618 68.299 68.868 0.082 0.000 1.057 4 T HN 0.519 nan 8.240 nan 0.000 0.558 5 Y N -2.648 117.610 120.300 -0.071 0.000 2.677 5 Y HA 0.632 5.182 4.550 0.000 0.000 0.334 5 Y C -0.604 175.228 175.900 -0.113 0.000 1.196 5 Y CA -1.404 56.649 58.100 -0.080 0.000 1.059 5 Y CB 0.390 38.797 38.460 -0.089 0.000 1.315 5 Y HN -0.206 nan 8.280 nan 0.000 0.455 6 D N 0.020 120.448 120.400 0.047 0.000 2.323 6 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 6 D C -0.646 175.460 176.300 -0.324 0.000 0.973 6 D CA 1.420 55.313 54.000 -0.179 0.000 0.890 6 D CB 0.462 41.213 40.800 -0.081 0.000 1.011 6 D HN 0.445 nan 8.370 nan 0.000 0.499 7 Y N -0.269 120.041 120.300 0.017 0.000 2.553 7 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 7 Y C -0.706 175.081 175.900 -0.189 0.000 1.019 7 Y CA -1.218 56.817 58.100 -0.109 0.000 1.032 7 Y CB 1.948 40.173 38.460 -0.392 0.000 1.284 7 Y HN -0.285 nan 8.280 nan 0.000 0.466 8 L N 3.669 124.910 121.223 0.030 0.000 2.343 8 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 8 L C -1.926 175.018 176.870 0.124 0.000 0.996 8 L CA -0.602 54.177 54.840 -0.101 0.000 0.831 8 L CB 0.137 42.182 42.059 -0.024 0.000 1.232 8 L HN 0.510 nan 8.230 nan 0.000 0.413 9 F N 3.871 123.823 119.950 0.003 0.000 2.427 9 F HA 0.489 5.016 4.527 -0.000 0.000 0.346 9 F C 0.396 176.211 175.800 0.024 0.000 1.120 9 F CA -1.172 56.840 58.000 0.020 0.000 1.033 9 F CB 1.552 40.558 39.000 0.010 0.000 1.126 9 F HN 0.271 nan 8.300 nan 0.000 0.462 10 K N 5.100 125.657 120.400 0.261 0.000 2.248 10 K HA 0.554 4.874 4.320 -0.000 0.000 0.281 10 K C -0.861 175.892 176.600 0.254 0.000 1.054 10 K CA -0.297 56.153 56.287 0.271 0.000 0.903 10 K CB 1.276 33.931 32.500 0.259 0.000 1.077 10 K HN 0.535 nan 8.250 nan 0.000 0.474 11 L N 3.749 125.152 121.223 0.300 0.000 2.354 11 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 11 L C -0.978 176.078 176.870 0.310 0.000 1.005 11 L CA -1.362 53.636 54.840 0.263 0.000 0.819 11 L CB 1.305 43.527 42.059 0.272 0.000 1.311 11 L HN 0.308 nan 8.230 nan 0.000 0.423 12 L N 2.909 124.263 121.223 0.218 0.000 2.341 12 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 12 L C -0.765 176.195 176.870 0.148 0.000 1.005 12 L CA -0.260 54.685 54.840 0.175 0.000 0.818 12 L CB 1.781 43.896 42.059 0.093 0.000 1.259 12 L HN 0.332 nan 8.230 nan 0.000 0.418 13 L N 5.617 126.927 121.223 0.144 0.000 2.298 13 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 13 L C -0.981 175.882 176.870 -0.013 0.000 1.013 13 L CA 0.117 55.030 54.840 0.122 0.000 0.824 13 L CB 0.892 43.093 42.059 0.236 0.000 1.221 13 L HN 0.460 nan 8.230 nan 0.000 0.418 14 I N 4.567 125.071 120.570 -0.110 0.000 2.545 14 I HA 0.844 5.013 4.170 -0.000 0.000 0.292 14 I C 0.061 176.036 176.117 -0.237 0.000 1.040 14 I CA -0.492 60.621 61.300 -0.313 0.000 1.068 14 I CB 2.100 39.718 38.000 -0.636 0.000 1.251 14 I HN 0.778 nan 8.210 nan 0.000 0.424 15 G N 3.831 112.506 108.800 -0.208 0.000 2.764 15 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.678 15 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.678 15 G C -1.471 173.459 174.900 0.050 0.000 1.341 15 G CA -1.185 43.893 45.100 -0.037 0.000 0.836 15 G HN 0.633 nan 8.290 nan 0.000 0.632 16 D N 1.117 121.583 120.400 0.111 0.000 2.488 16 D HA 0.458 5.097 4.640 -0.000 0.000 0.238 16 D C 1.051 177.412 176.300 0.101 0.000 1.138 16 D CA 1.835 55.900 54.000 0.107 0.000 0.873 16 D CB 1.095 41.972 40.800 0.128 0.000 1.183 16 D HN 1.163 nan 8.370 nan 0.000 0.458 33 F N 0.929 120.878 119.950 -0.001 0.000 2.695 33 F HA 0.787 5.314 4.527 -0.000 0.000 0.392 33 F C 0.688 176.489 175.800 0.002 0.000 1.209 33 F CA -0.664 57.336 58.000 -0.001 0.000 1.138 33 F CB 1.535 40.532 39.000 -0.004 0.000 1.557 33 F HN 0.669 nan 8.300 nan 0.000 0.496 34 N N -0.650 118.217 118.700 0.279 0.000 2.929 34 N HA 0.258 4.998 4.740 -0.000 0.000 0.245 34 N C -2.070 173.493 175.510 0.089 0.000 1.081 34 N CA -0.071 53.060 53.050 0.135 0.000 1.048 34 N CB 1.191 39.739 38.487 0.102 0.000 1.629 34 N HN 0.372 nan 8.380 nan 0.000 0.598 35 S N 1.575 117.311 115.700 0.061 0.000 2.745 35 S HA 0.260 4.730 4.470 -0.000 0.000 0.283 35 S C 0.838 175.477 174.600 0.066 0.000 1.170 35 S CA -0.455 57.778 58.200 0.055 0.000 1.119 35 S CB 0.993 64.214 63.200 0.035 0.000 1.035 35 S HN 0.581 nan 8.310 nan 0.000 0.483 36 T N 4.059 118.661 114.554 0.079 0.000 2.622 36 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 36 T C 1.429 176.184 174.700 0.090 0.000 1.047 36 T CA 1.623 63.768 62.100 0.076 0.000 1.159 36 T CB -0.486 68.428 68.868 0.077 0.000 0.863 36 T HN 0.682 nan 8.240 nan 0.000 0.422 37 F N 1.842 121.787 119.950 -0.007 0.000 2.085 37 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 37 F C 1.899 177.689 175.800 -0.016 0.000 1.096 37 F CA 1.224 59.216 58.000 -0.012 0.000 1.227 37 F CB -0.384 38.605 39.000 -0.018 0.000 0.983 37 F HN 0.074 nan 8.300 nan 0.000 0.482 38 I N -0.500 120.067 120.570 -0.006 0.000 2.353 38 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 38 I C 2.516 178.561 176.117 -0.121 0.000 1.119 38 I CA 1.240 62.482 61.300 -0.097 0.000 1.417 38 I CB -1.826 36.171 38.000 -0.004 0.000 1.078 38 I HN 0.082 nan 8.210 nan 0.000 0.421 39 S N 0.856 116.519 115.700 -0.063 0.000 2.374 39 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 39 S C 2.108 176.658 174.600 -0.084 0.000 1.037 39 S CA 2.189 60.359 58.200 -0.050 0.000 1.024 39 S CB -0.625 62.569 63.200 -0.011 0.000 0.861 39 S HN 0.718 nan 8.310 nan 0.000 0.456 40 T N 0.615 115.088 114.554 -0.136 0.000 2.857 40 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 40 T C 1.686 176.266 174.700 -0.201 0.000 1.048 40 T CA 0.759 62.767 62.100 -0.154 0.000 1.139 40 T CB -0.329 68.445 68.868 -0.157 0.000 0.874 40 T HN 0.238 nan 8.240 nan 0.000 0.455 41 I N 1.753 122.133 120.570 -0.318 0.000 2.333 41 I HA 0.294 4.464 4.170 -0.000 0.000 0.246 41 I C 1.777 177.802 176.117 -0.154 0.000 1.106 41 I CA 1.094 62.232 61.300 -0.270 0.000 1.411 41 I CB -2.150 35.618 38.000 -0.387 0.000 1.082 41 I HN 0.679 nan 8.210 nan 0.000 0.420 42 G N 1.859 110.575 108.800 -0.140 0.000 2.692 42 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 42 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 42 G C -0.596 174.244 174.900 -0.100 0.000 1.243 42 G CA -0.896 44.151 45.100 -0.089 0.000 0.782 42 G HN 0.008 nan 8.290 nan 0.000 0.625 43 I N 1.872 122.389 120.570 -0.088 0.000 2.395 43 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 43 I C 1.257 177.310 176.117 -0.107 0.000 1.023 43 I CA -0.419 60.806 61.300 -0.125 0.000 1.350 43 I CB 1.282 39.210 38.000 -0.120 0.000 1.409 43 I HN 0.758 nan 8.210 nan 0.000 0.507 44 D N 5.944 126.237 120.400 -0.178 0.000 2.165 44 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 44 D C 0.014 176.260 176.300 -0.091 0.000 0.983 44 D CA 1.468 55.423 54.000 -0.075 0.000 0.881 44 D CB 0.388 41.130 40.800 -0.097 0.000 1.028 44 D HN 0.381 nan 8.370 nan 0.000 0.457 45 F N -1.833 117.915 119.950 -0.337 0.000 2.715 45 F HA 0.629 5.155 4.527 -0.000 0.000 0.318 45 F C -1.038 174.506 175.800 -0.427 0.000 1.141 45 F CA -1.248 56.383 58.000 -0.615 0.000 0.950 45 F CB 1.136 39.312 39.000 -1.373 0.000 1.374 45 F HN -0.406 nan 8.300 nan 0.000 0.477 46 K N 1.266 121.571 120.400 -0.159 0.000 2.385 46 K HA 0.714 5.034 4.320 -0.000 0.000 0.248 46 K C -1.541 175.012 176.600 -0.077 0.000 0.955 46 K CA -0.808 55.386 56.287 -0.155 0.000 0.816 46 K CB 3.041 35.434 32.500 -0.179 0.000 1.250 46 K HN 0.623 nan 8.250 nan 0.000 0.434 47 I N 2.351 122.869 120.570 -0.087 0.000 2.378 47 I HA 0.400 4.569 4.170 -0.000 0.000 0.291 47 I C -0.321 175.706 176.117 -0.150 0.000 0.992 47 I CA -0.654 60.574 61.300 -0.119 0.000 1.154 47 I CB 1.495 39.444 38.000 -0.086 0.000 1.315 47 I HN 0.381 nan 8.210 nan 0.000 0.448 48 R N 3.360 123.751 120.500 -0.182 0.000 2.837 48 R HA 0.695 5.035 4.340 -0.000 0.000 0.271 48 R C -1.208 174.979 176.300 -0.189 0.000 0.993 48 R CA -0.863 55.131 56.100 -0.178 0.000 0.931 48 R CB 2.637 32.813 30.300 -0.205 0.000 1.206 48 R HN 0.445 nan 8.270 nan 0.000 0.474 49 T N 2.748 117.209 114.554 -0.155 0.000 2.824 49 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 49 T C -0.277 174.346 174.700 -0.127 0.000 0.993 49 T CA -0.691 61.322 62.100 -0.146 0.000 0.967 49 T CB 1.005 69.814 68.868 -0.098 0.000 0.960 49 T HN 0.557 nan 8.240 nan 0.000 0.441 50 I N -0.901 119.574 120.570 -0.160 0.000 3.145 50 I HA 0.793 4.963 4.170 -0.000 0.000 0.313 50 I C -1.018 175.065 176.117 -0.058 0.000 1.122 50 I CA -1.163 60.051 61.300 -0.143 0.000 0.987 50 I CB 2.522 40.232 38.000 -0.484 0.000 1.236 50 I HN 0.400 nan 8.210 nan 0.000 0.453 51 E N 2.633 122.878 120.200 0.074 0.000 2.199 51 E HA 0.664 5.014 4.350 -0.000 0.000 0.269 51 E C -1.625 175.077 176.600 0.170 0.000 0.899 51 E CA -0.817 55.640 56.400 0.095 0.000 0.772 51 E CB 2.648 32.407 29.700 0.100 0.000 1.155 51 E HN 0.507 nan 8.360 nan 0.000 0.408 52 L N 3.732 125.016 121.223 0.103 0.000 2.446 52 L HA 0.261 4.601 4.340 -0.000 0.000 0.268 52 L C -1.001 175.920 176.870 0.085 0.000 0.975 52 L CA -0.540 54.370 54.840 0.116 0.000 0.848 52 L CB 1.522 43.618 42.059 0.062 0.000 1.225 52 L HN 0.627 nan 8.230 nan 0.000 0.410 53 D N 2.768 123.220 120.400 0.088 0.000 2.772 53 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 53 D C 1.160 177.505 176.300 0.075 0.000 1.143 53 D CA 1.458 55.502 54.000 0.073 0.000 0.700 53 D CB -0.991 39.852 40.800 0.071 0.000 1.076 53 D HN 1.085 nan 8.370 nan 0.000 0.430 54 G N -1.061 107.782 108.800 0.073 0.000 2.175 54 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.265 54 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.265 54 G C 0.307 175.252 174.900 0.076 0.000 0.979 54 G CA 0.839 45.979 45.100 0.066 0.000 0.663 54 G HN 0.411 nan 8.290 nan 0.000 0.533 55 K N 0.096 120.555 120.400 0.100 0.000 2.110 55 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 55 K C 0.472 177.135 176.600 0.106 0.000 0.975 55 K CA -0.726 55.643 56.287 0.136 0.000 0.895 55 K CB 1.275 33.932 32.500 0.263 0.000 1.060 55 K HN 0.250 nan 8.250 nan 0.000 0.448 56 R N 2.115 122.679 120.500 0.107 0.000 2.229 56 R HA 0.353 4.693 4.340 -0.000 0.000 0.328 56 R C -0.198 176.144 176.300 0.071 0.000 1.009 56 R CA -0.563 55.580 56.100 0.071 0.000 0.864 56 R CB 0.620 30.965 30.300 0.075 0.000 1.085 56 R HN 0.360 nan 8.270 nan 0.000 0.453 57 I N 3.403 123.940 120.570 -0.055 0.000 2.330 57 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 57 I C 0.046 175.996 176.117 -0.278 0.000 1.001 57 I CA -1.023 60.144 61.300 -0.221 0.000 1.193 57 I CB 1.222 39.011 38.000 -0.352 0.000 1.345 57 I HN 0.287 nan 8.210 nan 0.000 0.461 58 K N 6.694 126.877 120.400 -0.362 0.000 2.227 58 K HA 0.572 4.892 4.320 -0.000 0.000 0.280 58 K C -0.968 175.410 176.600 -0.369 0.000 1.041 58 K CA -0.129 55.898 56.287 -0.433 0.000 0.905 58 K CB 0.686 32.719 32.500 -0.779 0.000 1.068 58 K HN 0.517 nan 8.250 nan 0.000 0.470 59 L N 4.032 125.089 121.223 -0.276 0.000 2.313 59 L HA 0.420 4.760 4.340 -0.000 0.000 0.283 59 L C -0.209 176.547 176.870 -0.191 0.000 1.013 59 L CA -0.743 53.988 54.840 -0.181 0.000 0.816 59 L CB 1.781 43.740 42.059 -0.167 0.000 1.236 59 L HN 0.561 nan 8.230 nan 0.000 0.419 60 Q N 4.420 124.124 119.800 -0.161 0.000 2.372 60 Q HA 0.578 4.917 4.340 -0.000 0.000 0.259 60 Q C -1.313 174.521 176.000 -0.278 0.000 0.993 60 Q CA -0.454 55.162 55.803 -0.312 0.000 0.854 60 Q CB 1.362 29.842 28.738 -0.430 0.000 1.231 60 Q HN 0.594 nan 8.270 nan 0.000 0.462 61 I N 3.497 123.871 120.570 -0.326 0.000 2.418 61 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 61 I C -0.586 175.432 176.117 -0.164 0.000 1.008 61 I CA -0.715 60.511 61.300 -0.123 0.000 1.104 61 I CB 1.151 39.066 38.000 -0.141 0.000 1.264 61 I HN 0.461 nan 8.210 nan 0.000 0.438 62 W N 4.618 125.926 121.300 0.013 0.000 2.391 62 W HA 0.292 4.952 4.660 -0.000 0.000 0.311 62 W C -0.422 176.088 176.519 -0.015 0.000 1.087 62 W CA -0.285 57.064 57.345 0.007 0.000 1.209 62 W CB 1.841 31.269 29.460 -0.054 0.000 1.273 62 W HN 0.404 nan 8.180 nan 0.000 0.482 63 D N 2.212 122.708 120.400 0.159 0.000 2.471 63 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 63 D C 0.057 176.394 176.300 0.062 0.000 1.116 63 D CA -0.297 53.756 54.000 0.089 0.000 0.853 63 D CB 1.199 42.026 40.800 0.045 0.000 1.123 63 D HN 0.242 nan 8.370 nan 0.000 0.540 64 T N 1.069 115.642 114.554 0.032 0.000 3.327 64 T HA 0.659 5.009 4.350 -0.000 0.000 0.244 64 T C 0.306 174.997 174.700 -0.015 0.000 1.074 64 T CA -0.737 61.372 62.100 0.016 0.000 1.156 64 T CB 0.305 69.196 68.868 0.040 0.000 1.087 64 T HN 0.357 nan 8.240 nan 0.000 0.575 65 A N 0.228 123.050 122.820 0.003 0.000 2.309 65 A HA 0.743 5.062 4.320 -0.000 0.000 0.298 65 A C 1.522 179.126 177.584 0.034 0.000 1.165 65 A CA 0.033 52.077 52.037 0.012 0.000 0.821 65 A CB -0.324 18.692 19.000 0.027 0.000 1.102 65 A HN 1.548 nan 8.150 nan 0.000 0.500 66 G N 0.994 109.825 108.800 0.051 0.000 2.184 66 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 66 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 66 G C 0.119 175.053 174.900 0.058 0.000 0.975 66 G CA 0.631 45.768 45.100 0.060 0.000 0.642 66 G HN 0.890 nan 8.290 nan 0.000 0.536 67 Q N 0.652 120.482 119.800 0.050 0.000 2.347 67 Q HA 0.449 4.789 4.340 -0.000 0.000 0.262 67 Q C -0.427 175.595 176.000 0.037 0.000 0.980 67 Q CA -0.405 55.412 55.803 0.024 0.000 0.867 67 Q CB 1.328 30.070 28.738 0.006 0.000 1.242 67 Q HN 0.577 nan 8.270 nan 0.000 0.453 68 E N 2.879 123.077 120.200 -0.004 0.000 2.289 68 E HA 0.091 4.441 4.350 -0.000 0.000 0.278 68 E C -0.134 176.301 176.600 -0.276 0.000 1.032 68 E CA -0.489 55.897 56.400 -0.022 0.000 0.854 68 E CB 0.919 30.650 29.700 0.052 0.000 1.046 68 E HN 0.320 nan 8.360 nan 0.000 0.409 69 R N 3.871 124.271 120.500 -0.166 0.000 2.441 69 R HA 0.109 4.449 4.340 -0.000 0.000 0.284 69 R C -0.531 175.597 176.300 -0.286 0.000 1.070 69 R CA 0.085 56.007 56.100 -0.297 0.000 1.047 69 R CB 0.267 30.498 30.300 -0.116 0.000 1.016 69 R HN 0.626 nan 8.270 nan 0.000 0.477 70 F N 1.540 121.503 119.950 0.021 0.000 2.500 70 F HA 0.217 4.744 4.527 -0.000 0.000 0.285 70 F C 1.161 176.949 175.800 -0.020 0.000 1.088 70 F CA -0.541 57.459 58.000 0.000 0.000 1.432 70 F CB -0.012 38.993 39.000 0.010 0.000 1.131 70 F HN 0.380 nan 8.300 nan 0.000 0.582 71 R N 1.658 122.215 120.500 0.095 0.000 2.438 71 R HA 0.244 4.584 4.340 -0.000 0.000 0.287 71 R C -0.467 175.801 176.300 -0.054 0.000 1.077 71 R CA -0.307 55.815 56.100 0.037 0.000 1.034 71 R CB 0.225 30.549 30.300 0.041 0.000 0.993 71 R HN -0.135 nan 8.270 nan 0.000 0.459 72 T N 3.078 117.598 114.554 -0.056 0.000 2.902 72 T HA 0.074 4.424 4.350 -0.000 0.000 0.301 72 T C 0.399 174.994 174.700 -0.177 0.000 1.012 72 T CA -0.261 61.774 62.100 -0.108 0.000 1.151 72 T CB 0.260 69.083 68.868 -0.074 0.000 0.946 72 T HN 0.359 nan 8.240 nan 0.000 0.542 73 I N 4.094 124.506 120.570 -0.263 0.000 2.471 73 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 73 I C 1.215 177.117 176.117 -0.359 0.000 1.079 73 I CA -0.818 60.256 61.300 -0.378 0.000 1.398 73 I CB -0.113 37.640 38.000 -0.411 0.000 1.403 73 I HN 1.010 nan 8.210 nan 0.000 0.530 74 T N 0.744 115.132 114.554 -0.276 0.000 2.905 74 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 74 T C 1.245 175.877 174.700 -0.114 0.000 1.031 74 T CA -0.083 61.849 62.100 -0.281 0.000 1.002 74 T CB 1.233 70.023 68.868 -0.131 0.000 1.200 74 T HN 0.539 nan 8.240 nan 0.000 0.560 75 T N 1.002 115.539 114.554 -0.027 0.000 2.803 75 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 75 T C 2.276 177.034 174.700 0.097 0.000 1.052 75 T CA 1.455 63.641 62.100 0.142 0.000 1.136 75 T CB -0.846 68.094 68.868 0.120 0.000 0.864 75 T HN 0.803 nan 8.240 nan 0.000 0.467 76 A N 0.172 123.005 122.820 0.022 0.000 2.019 76 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 76 A C 2.001 179.545 177.584 -0.066 0.000 1.164 76 A CA 1.108 53.133 52.037 -0.019 0.000 0.644 76 A CB -0.886 18.099 19.000 -0.024 0.000 0.805 76 A HN 0.581 nan 8.150 nan 0.000 0.449 77 Y N -1.350 118.817 120.300 -0.221 0.000 2.242 77 Y HA -0.200 4.349 4.550 -0.000 0.000 0.291 77 Y C 1.543 177.177 175.900 -0.444 0.000 1.137 77 Y CA 2.043 59.911 58.100 -0.387 0.000 1.181 77 Y CB -0.085 38.053 38.460 -0.537 0.000 0.989 77 Y HN 0.450 nan 8.280 nan 0.000 0.527 78 Y N -1.037 119.298 120.300 0.058 0.000 2.481 78 Y HA 0.233 4.783 4.550 -0.000 0.000 0.247 78 Y C 0.904 176.765 175.900 -0.064 0.000 1.151 78 Y CA -0.502 57.597 58.100 -0.001 0.000 1.238 78 Y CB 0.085 38.606 38.460 0.102 0.000 1.179 78 Y HN -0.305 nan 8.280 nan 0.000 0.524 79 R N 1.142 121.672 120.500 0.049 0.000 2.502 79 R HA 0.178 4.518 4.340 -0.000 0.000 0.292 79 R C 1.158 177.414 176.300 -0.073 0.000 0.998 79 R CA 1.439 57.538 56.100 -0.002 0.000 1.056 79 R CB -0.116 30.170 30.300 -0.023 0.000 0.939 79 R HN 0.610 nan 8.270 nan 0.000 0.411 80 G N 2.284 111.063 108.800 -0.035 0.000 2.253 80 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.251 80 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.251 80 G C 0.152 175.031 174.900 -0.036 0.000 0.998 80 G CA 0.076 45.149 45.100 -0.046 0.000 0.621 80 G HN 0.963 nan 8.290 nan 0.000 0.524 81 A N 0.023 122.817 122.820 -0.043 0.000 2.520 81 A HA 0.683 5.003 4.320 -0.000 0.000 0.245 81 A C 1.280 178.878 177.584 0.023 0.000 1.072 81 A CA 1.252 53.288 52.037 -0.002 0.000 0.761 81 A CB 0.170 19.188 19.000 0.029 0.000 1.004 81 A HN 0.534 nan 8.150 nan 0.000 0.499 82 M N 2.177 121.799 119.600 0.037 0.000 2.567 82 M HA 0.205 4.684 4.480 -0.000 0.000 0.261 82 M C 1.003 177.284 176.300 -0.032 0.000 1.180 82 M CA 1.066 56.363 55.300 -0.006 0.000 1.143 82 M CB 0.556 33.145 32.600 -0.018 0.000 1.319 82 M HN 0.758 nan 8.290 nan 0.000 0.490 83 G N 0.586 109.395 108.800 0.015 0.000 2.667 83 G HA2 0.729 4.689 3.960 -0.000 0.000 0.298 83 G HA3 0.729 4.689 3.960 -0.000 0.000 0.298 83 G C -1.597 173.333 174.900 0.050 0.000 1.377 83 G CA -0.487 44.619 45.100 0.010 0.000 0.964 83 G HN 0.076 nan 8.290 nan 0.000 0.493 84 I N 1.207 121.790 120.570 0.021 0.000 2.466 84 I HA 0.378 4.547 4.170 -0.000 0.000 0.289 84 I C -0.555 175.548 176.117 -0.022 0.000 1.026 84 I CA -0.752 60.564 61.300 0.028 0.000 1.078 84 I CB 2.402 40.421 38.000 0.031 0.000 1.249 84 I HN 0.392 nan 8.210 nan 0.000 0.429 85 M N 7.756 127.332 119.600 -0.041 0.000 2.129 85 M HA 0.505 4.985 4.480 -0.000 0.000 0.348 85 M C -1.649 174.600 176.300 -0.084 0.000 1.116 85 M CA -0.076 55.142 55.300 -0.136 0.000 1.022 85 M CB 0.926 33.328 32.600 -0.330 0.000 1.599 85 M HN 0.406 nan 8.290 nan 0.000 0.449 86 L N 6.662 127.850 121.223 -0.058 0.000 2.276 86 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 86 L C -0.819 176.073 176.870 0.037 0.000 1.024 86 L CA -0.869 53.964 54.840 -0.012 0.000 0.826 86 L CB 1.170 43.252 42.059 0.038 0.000 1.211 86 L HN 0.616 nan 8.230 nan 0.000 0.422 87 V N 1.245 121.177 119.914 0.030 0.000 2.513 87 V HA 0.715 4.835 4.120 -0.000 0.000 0.299 87 V C -0.890 175.304 176.094 0.165 0.000 1.035 87 V CA -0.685 61.636 62.300 0.034 0.000 0.889 87 V CB 1.336 33.152 31.823 -0.012 0.000 0.988 87 V HN 0.623 nan 8.190 nan 0.000 0.440 88 Y N 0.570 120.944 120.300 0.123 0.000 2.581 88 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 88 Y C -0.985 175.002 175.900 0.145 0.000 1.036 88 Y CA -1.508 56.690 58.100 0.163 0.000 1.042 88 Y CB 1.610 40.230 38.460 0.266 0.000 1.289 88 Y HN 0.683 nan 8.280 nan 0.000 0.471 89 D N 2.972 123.545 120.400 0.289 0.000 2.313 89 D HA 0.155 4.795 4.640 -0.000 0.000 0.239 89 D C 1.048 177.516 176.300 0.279 0.000 1.142 89 D CA -0.519 53.582 54.000 0.168 0.000 0.847 89 D CB 0.891 41.775 40.800 0.140 0.000 1.082 89 D HN 0.762 nan 8.370 nan 0.000 0.480 90 I N 1.458 122.128 120.570 0.167 0.000 2.850 90 I HA -0.118 4.052 4.170 -0.000 0.000 0.266 90 I C 1.259 177.462 176.117 0.144 0.000 1.257 90 I CA 1.336 62.769 61.300 0.222 0.000 1.465 90 I CB -0.484 37.593 38.000 0.128 0.000 1.091 90 I HN 0.358 nan 8.210 nan 0.000 0.467 91 T N -2.347 112.278 114.554 0.118 0.000 3.107 91 T HA 0.125 4.474 4.350 -0.000 0.000 0.249 91 T C 0.668 175.424 174.700 0.093 0.000 1.096 91 T CA -0.310 61.840 62.100 0.083 0.000 1.012 91 T CB -0.380 68.525 68.868 0.062 0.000 0.977 91 T HN 0.446 nan 8.240 nan 0.000 0.527 92 N N 0.837 119.619 118.700 0.138 0.000 2.399 92 N HA 0.217 4.957 4.740 -0.000 0.000 0.284 92 N C 0.171 175.776 175.510 0.159 0.000 1.025 92 N CA -0.132 52.999 53.050 0.136 0.000 0.885 92 N CB 2.469 41.042 38.487 0.143 0.000 1.339 92 N HN 0.122 nan 8.380 nan 0.000 0.487 93 E N 3.309 123.579 120.200 0.117 0.000 2.112 93 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 93 E C 1.604 178.291 176.600 0.144 0.000 0.979 93 E CA 1.332 57.806 56.400 0.123 0.000 0.814 93 E CB 0.214 29.962 29.700 0.079 0.000 0.762 93 E HN 0.601 nan 8.360 nan 0.000 0.460 94 K N 0.120 120.588 120.400 0.115 0.000 2.009 94 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 94 K C 2.226 178.900 176.600 0.124 0.000 1.049 94 K CA 1.776 58.123 56.287 0.100 0.000 0.929 94 K CB -0.371 32.180 32.500 0.085 0.000 0.714 94 K HN 0.241 nan 8.250 nan 0.000 0.440 95 S N 0.031 115.830 115.700 0.166 0.000 2.419 95 S HA -0.189 4.280 4.470 -0.000 0.000 0.235 95 S C 1.879 176.627 174.600 0.246 0.000 1.019 95 S CA 1.069 59.398 58.200 0.215 0.000 0.982 95 S CB -0.579 62.769 63.200 0.247 0.000 0.789 95 S HN 0.444 nan 8.310 nan 0.000 0.490 96 F N 2.592 122.554 119.950 0.020 0.000 2.149 96 F HA 0.092 4.619 4.527 -0.000 0.000 0.294 96 F C 2.121 177.836 175.800 -0.141 0.000 1.095 96 F CA 1.479 59.335 58.000 -0.240 0.000 1.276 96 F CB -0.554 38.198 39.000 -0.414 0.000 1.023 96 F HN 0.144 nan 8.300 nan 0.000 0.480 97 D N 0.142 120.468 120.400 -0.123 0.000 2.219 97 D HA -0.199 4.441 4.640 -0.000 0.000 0.205 97 D C 1.922 178.138 176.300 -0.140 0.000 0.970 97 D CA 0.728 54.617 54.000 -0.186 0.000 0.851 97 D CB -0.481 40.298 40.800 -0.035 0.000 0.943 97 D HN 0.375 nan 8.370 nan 0.000 0.488 98 N N 0.228 118.911 118.700 -0.028 0.000 2.188 98 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 98 N C 1.768 177.377 175.510 0.166 0.000 1.018 98 N CA 0.470 53.560 53.050 0.066 0.000 0.858 98 N CB 0.155 38.747 38.487 0.174 0.000 0.989 98 N HN 0.169 nan 8.380 nan 0.000 0.426 99 I N 1.130 121.747 120.570 0.078 0.000 2.439 99 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 99 I C 2.463 178.533 176.117 -0.078 0.000 1.139 99 I CA 0.719 62.072 61.300 0.089 0.000 1.438 99 I CB -0.920 37.119 38.000 0.064 0.000 1.085 99 I HN 0.141 nan 8.210 nan 0.000 0.427 100 R N 1.209 121.545 120.500 -0.274 0.000 2.096 100 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 100 R C 2.021 178.199 176.300 -0.204 0.000 1.127 100 R CA 1.349 57.274 56.100 -0.291 0.000 0.968 100 R CB 0.013 30.118 30.300 -0.325 0.000 0.861 100 R HN 0.352 nan 8.270 nan 0.000 0.440 101 N N -0.255 118.345 118.700 -0.166 0.000 2.120 101 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 101 N C 1.421 176.800 175.510 -0.219 0.000 1.024 101 N CA 1.427 54.350 53.050 -0.211 0.000 0.852 101 N CB -0.397 37.923 38.487 -0.278 0.000 1.003 101 N HN 0.328 nan 8.380 nan 0.000 0.424 102 W N 1.774 123.015 121.300 -0.099 0.000 2.355 102 W HA 0.047 4.706 4.660 -0.000 0.000 0.309 102 W C 2.227 178.675 176.519 -0.118 0.000 1.206 102 W CA 0.265 57.577 57.345 -0.055 0.000 1.284 102 W CB -0.440 29.013 29.460 -0.011 0.000 1.145 102 W HN -0.033 nan 8.180 nan 0.000 0.502 103 I N -0.065 120.512 120.570 0.012 0.000 2.208 103 I HA -0.359 3.810 4.170 -0.000 0.000 0.245 103 I C 2.609 178.567 176.117 -0.265 0.000 1.097 103 I CA 1.458 62.625 61.300 -0.221 0.000 1.363 103 I CB -0.730 36.951 38.000 -0.533 0.000 1.051 103 I HN -0.014 nan 8.210 nan 0.000 0.413 104 R N 1.062 121.412 120.500 -0.251 0.000 2.094 104 R HA -0.262 4.078 4.340 -0.000 0.000 0.239 104 R C 2.144 178.366 176.300 -0.129 0.000 1.137 104 R CA 2.546 58.550 56.100 -0.160 0.000 0.943 104 R CB -0.356 29.868 30.300 -0.126 0.000 0.850 104 R HN 0.358 nan 8.270 nan 0.000 0.433 105 N N -0.203 118.442 118.700 -0.092 0.000 2.188 105 N HA -0.100 4.639 4.740 -0.000 0.000 0.184 105 N C 1.731 177.215 175.510 -0.043 0.000 1.018 105 N CA 1.177 54.208 53.050 -0.031 0.000 0.858 105 N CB -0.004 38.504 38.487 0.035 0.000 0.989 105 N HN 0.204 nan 8.380 nan 0.000 0.426 106 I N 0.953 121.465 120.570 -0.097 0.000 2.179 106 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 106 I C 2.003 177.944 176.117 -0.293 0.000 1.088 106 I CA 1.191 62.256 61.300 -0.392 0.000 1.357 106 I CB -0.337 37.499 38.000 -0.274 0.000 1.051 106 I HN 0.261 nan 8.210 nan 0.000 0.409 107 E N 0.243 120.333 120.200 -0.184 0.000 2.209 107 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 107 E C 1.972 178.483 176.600 -0.149 0.000 0.993 107 E CA 1.232 57.555 56.400 -0.128 0.000 0.819 107 E CB -0.125 29.540 29.700 -0.058 0.000 0.745 107 E HN 0.573 nan 8.360 nan 0.000 0.477 108 E N -0.358 119.701 120.200 -0.236 0.000 2.102 108 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 108 E C 1.636 178.049 176.600 -0.311 0.000 0.971 108 E CA 0.466 56.664 56.400 -0.336 0.000 0.821 108 E CB 0.313 29.679 29.700 -0.556 0.000 0.777 108 E HN 0.302 nan 8.360 nan 0.000 0.460 109 H N -0.867 118.187 119.070 -0.025 0.000 2.729 109 H HA 0.354 4.910 4.556 -0.000 0.000 0.263 109 H C 0.237 175.595 175.328 0.049 0.000 0.961 109 H CA 0.563 56.657 56.048 0.077 0.000 1.217 109 H CB 0.591 30.523 29.762 0.285 0.000 1.447 109 H HN 0.062 nan 8.280 nan 0.000 0.496 110 A N 1.301 124.057 122.820 -0.108 0.000 2.295 110 A HA 0.436 4.756 4.320 -0.000 0.000 0.318 110 A C 0.398 177.947 177.584 -0.058 0.000 1.134 110 A CA -0.497 51.459 52.037 -0.134 0.000 0.827 110 A CB 0.537 19.264 19.000 -0.454 0.000 1.136 110 A HN 0.213 nan 8.150 nan 0.000 0.493 111 S N 0.649 116.343 115.700 -0.009 0.000 2.561 111 S HA 0.221 4.691 4.470 -0.000 0.000 0.294 111 S C 1.247 175.830 174.600 -0.028 0.000 1.294 111 S CA 0.097 58.293 58.200 -0.006 0.000 1.055 111 S CB 0.736 63.939 63.200 0.005 0.000 0.819 111 S HN 1.324 nan 8.310 nan 0.000 0.503 112 A N 0.963 123.771 122.820 -0.019 0.000 2.235 112 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 112 A C 1.279 178.854 177.584 -0.015 0.000 1.172 112 A CA 0.440 52.465 52.037 -0.020 0.000 0.786 112 A CB -0.190 18.802 19.000 -0.013 0.000 0.804 112 A HN 0.734 nan 8.150 nan 0.000 0.479 113 D N -0.502 119.891 120.400 -0.012 0.000 2.349 113 D HA 0.153 4.793 4.640 -0.000 0.000 0.214 113 D C 0.036 176.323 176.300 -0.022 0.000 1.063 113 D CA 0.231 54.224 54.000 -0.012 0.000 0.847 113 D CB 0.413 41.211 40.800 -0.003 0.000 0.933 113 D HN 0.135 nan 8.370 nan 0.000 0.513 114 V N 2.176 122.074 119.914 -0.026 0.000 2.614 114 V HA 0.036 4.156 4.120 -0.000 0.000 0.291 114 V C 0.751 176.823 176.094 -0.037 0.000 1.049 114 V CA -0.458 61.823 62.300 -0.032 0.000 1.038 114 V CB 1.312 33.116 31.823 -0.032 0.000 0.980 114 V HN -0.041 nan 8.190 nan 0.000 0.481 115 E N 4.217 124.389 120.200 -0.048 0.000 2.354 115 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 115 E C -0.511 176.068 176.600 -0.035 0.000 1.036 115 E CA -0.202 56.169 56.400 -0.047 0.000 0.876 115 E CB 1.184 30.839 29.700 -0.074 0.000 1.009 115 E HN 0.568 nan 8.360 nan 0.000 0.416 116 K N 1.584 121.969 120.400 -0.025 0.000 2.435 116 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 116 K C -0.403 176.189 176.600 -0.013 0.000 0.954 116 K CA -0.654 55.622 56.287 -0.019 0.000 0.820 116 K CB 2.574 35.066 32.500 -0.013 0.000 1.292 116 K HN 0.342 nan 8.250 nan 0.000 0.436 117 M N 2.847 122.433 119.600 -0.022 0.000 2.413 117 M HA 0.446 4.926 4.480 -0.000 0.000 0.287 117 M C -1.949 174.354 176.300 0.005 0.000 1.186 117 M CA -0.647 54.644 55.300 -0.016 0.000 0.927 117 M CB 1.626 34.178 32.600 -0.079 0.000 1.715 117 M HN 0.634 nan 8.290 nan 0.000 0.478 118 I N 4.086 124.710 120.570 0.090 0.000 2.392 118 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 118 I C -1.246 174.917 176.117 0.076 0.000 0.985 118 I CA -0.842 60.571 61.300 0.187 0.000 1.221 118 I CB 1.825 40.083 38.000 0.429 0.000 1.366 118 I HN 0.530 nan 8.210 nan 0.000 0.467 119 L N 5.363 126.586 121.223 0.001 0.000 2.372 119 L HA 0.603 4.942 4.340 -0.000 0.000 0.274 119 L C 0.087 176.705 176.870 -0.420 0.000 0.988 119 L CA -0.023 54.682 54.840 -0.224 0.000 0.833 119 L CB 1.657 43.587 42.059 -0.216 0.000 1.236 119 L HN 0.616 nan 8.230 nan 0.000 0.410 120 G N 3.005 111.472 108.800 -0.555 0.000 2.393 120 G HA2 0.274 4.234 3.960 -0.000 0.000 0.311 120 G HA3 0.274 4.234 3.960 -0.000 0.000 0.311 120 G C -0.506 174.129 174.900 -0.441 0.000 1.067 120 G CA -0.305 44.326 45.100 -0.781 0.000 1.000 120 G HN 0.529 nan 8.290 nan 0.000 0.422 121 N N 1.890 120.349 118.700 -0.401 0.000 2.417 121 N HA 0.469 5.209 4.740 -0.000 0.000 0.300 121 N C 0.149 175.605 175.510 -0.091 0.000 1.102 121 N CA -0.341 52.598 53.050 -0.186 0.000 0.886 121 N CB 0.949 39.356 38.487 -0.133 0.000 1.203 121 N HN 0.497 nan 8.380 nan 0.000 0.496 128 K N 0.944 121.356 120.400 0.019 0.000 2.412 128 K HA 0.151 4.471 4.320 -0.000 0.000 0.281 128 K C 0.661 177.275 176.600 0.024 0.000 1.027 128 K CA -0.259 56.039 56.287 0.018 0.000 0.989 128 K CB 1.135 33.645 32.500 0.017 0.000 0.935 128 K HN 0.197 nan 8.250 nan 0.000 0.475 129 R N 3.084 123.597 120.500 0.021 0.000 2.421 129 R HA -0.061 4.279 4.340 -0.000 0.000 0.305 129 R C 0.157 176.467 176.300 0.017 0.000 1.039 129 R CA 0.582 56.697 56.100 0.025 0.000 1.003 129 R CB 0.475 30.788 30.300 0.022 0.000 0.959 129 R HN 0.707 nan 8.270 nan 0.000 0.427 130 Q N 2.421 122.234 119.800 0.021 0.000 2.402 130 Q HA 0.139 4.479 4.340 -0.000 0.000 0.231 130 Q C -0.271 175.707 176.000 -0.036 0.000 0.888 130 Q CA 0.253 56.059 55.803 0.005 0.000 0.938 130 Q CB 1.207 29.959 28.738 0.024 0.000 1.086 130 Q HN 0.404 nan 8.270 nan 0.000 0.543 131 V N 2.395 122.279 119.914 -0.049 0.000 2.357 131 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 131 V C 0.204 176.220 176.094 -0.131 0.000 1.018 131 V CA -0.736 61.449 62.300 -0.191 0.000 0.841 131 V CB 1.303 32.935 31.823 -0.317 0.000 0.991 131 V HN 0.221 nan 8.190 nan 0.000 0.437 132 S N 4.061 119.662 115.700 -0.165 0.000 2.600 132 S HA 0.218 4.687 4.470 -0.000 0.000 0.265 132 S C 1.052 175.612 174.600 -0.066 0.000 1.325 132 S CA -0.220 57.928 58.200 -0.086 0.000 1.002 132 S CB 1.071 64.222 63.200 -0.081 0.000 0.921 132 S HN 0.758 nan 8.310 nan 0.000 0.554 133 K N 0.481 120.891 120.400 0.016 0.000 2.103 133 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 133 K C 2.105 178.685 176.600 -0.033 0.000 1.052 133 K CA 1.227 57.569 56.287 0.091 0.000 0.945 133 K CB -0.269 32.323 32.500 0.152 0.000 0.722 133 K HN 0.838 nan 8.250 nan 0.000 0.443 134 E N 0.650 120.822 120.200 -0.047 0.000 2.058 134 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 134 E C 2.051 178.574 176.600 -0.129 0.000 0.997 134 E CA 1.100 57.458 56.400 -0.071 0.000 0.801 134 E CB 0.136 29.810 29.700 -0.043 0.000 0.746 134 E HN 0.249 nan 8.360 nan 0.000 0.450 135 R N -0.547 119.859 120.500 -0.157 0.000 2.091 135 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 135 R C 2.445 178.642 176.300 -0.172 0.000 1.136 135 R CA 1.239 57.235 56.100 -0.173 0.000 0.959 135 R CB -0.587 29.527 30.300 -0.310 0.000 0.856 135 R HN 0.239 nan 8.270 nan 0.000 0.437 136 G N 0.934 109.520 108.800 -0.357 0.000 2.404 136 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 136 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 136 G C 1.158 175.461 174.900 -0.995 0.000 1.174 136 G CA 0.504 45.243 45.100 -0.602 0.000 0.780 136 G HN 0.337 nan 8.290 nan 0.000 0.537 137 E N 0.235 119.930 120.200 -0.842 0.000 2.110 137 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 137 E C 2.533 179.024 176.600 -0.182 0.000 0.988 137 E CA 0.841 56.987 56.400 -0.424 0.000 0.804 137 E CB 0.065 29.679 29.700 -0.143 0.000 0.745 137 E HN 0.152 nan 8.360 nan 0.000 0.458 138 K N 0.486 120.806 120.400 -0.133 0.000 2.103 138 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 138 K C 2.170 178.765 176.600 -0.008 0.000 1.052 138 K CA 0.469 56.726 56.287 -0.051 0.000 0.945 138 K CB -0.399 32.081 32.500 -0.034 0.000 0.722 138 K HN 0.115 nan 8.250 nan 0.000 0.443 139 L N 1.327 122.564 121.223 0.024 0.000 2.017 139 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 139 L C 2.182 179.150 176.870 0.164 0.000 1.073 139 L CA 1.992 56.902 54.840 0.117 0.000 0.745 139 L CB -0.789 41.344 42.059 0.123 0.000 0.894 139 L HN 0.148 nan 8.230 nan 0.000 0.432 140 A N -0.958 121.912 122.820 0.084 0.000 1.933 140 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 140 A C 2.223 179.874 177.584 0.110 0.000 1.175 140 A CA 1.856 53.975 52.037 0.138 0.000 0.628 140 A CB -0.910 18.188 19.000 0.163 0.000 0.814 140 A HN 0.451 nan 8.150 nan 0.000 0.444 141 L N -0.025 121.228 121.223 0.050 0.000 2.056 141 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 141 L C 1.487 178.342 176.870 -0.024 0.000 1.078 141 L CA 2.131 56.980 54.840 0.016 0.000 0.749 141 L CB -0.552 41.503 42.059 -0.006 0.000 0.901 141 L HN 0.306 nan 8.230 nan 0.000 0.433 142 D N -1.859 118.503 120.400 -0.063 0.000 2.264 142 D HA -0.160 4.479 4.640 -0.000 0.000 0.208 142 D C 1.298 177.337 176.300 -0.434 0.000 0.966 142 D CA 1.268 55.119 54.000 -0.248 0.000 0.864 142 D CB 0.068 40.682 40.800 -0.311 0.000 0.933 142 D HN 0.453 nan 8.370 nan 0.000 0.499 143 Y N -1.001 119.292 120.300 -0.011 0.000 2.500 143 Y HA 0.303 4.853 4.550 -0.000 0.000 0.246 143 Y C 1.437 177.335 175.900 -0.003 0.000 1.146 143 Y CA -0.063 58.031 58.100 -0.011 0.000 1.230 143 Y CB 1.018 39.471 38.460 -0.012 0.000 1.214 143 Y HN -0.086 nan 8.280 nan 0.000 0.526 144 G N 2.183 111.043 108.800 0.099 0.000 2.298 144 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.287 144 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.287 144 G C -0.132 174.815 174.900 0.079 0.000 1.075 144 G CA 0.678 45.818 45.100 0.066 0.000 0.960 144 G HN 0.508 nan 8.290 nan 0.000 0.502 145 I N -4.615 116.017 120.570 0.103 0.000 3.074 145 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 145 I C 0.098 176.283 176.117 0.113 0.000 1.153 145 I CA -1.842 59.513 61.300 0.091 0.000 0.993 145 I CB 1.478 39.528 38.000 0.084 0.000 1.237 145 I HN -0.111 nan 8.210 nan 0.000 0.443 146 K N 1.598 122.056 120.400 0.097 0.000 2.202 146 K HA 0.396 4.716 4.320 -0.000 0.000 0.264 146 K C -1.411 175.310 176.600 0.201 0.000 1.010 146 K CA -0.177 56.181 56.287 0.119 0.000 0.940 146 K CB 1.130 33.665 32.500 0.059 0.000 0.983 146 K HN 0.554 nan 8.250 nan 0.000 0.475 147 F N 2.453 122.429 119.950 0.044 0.000 2.547 147 F HA 0.437 4.964 4.527 -0.000 0.000 0.316 147 F C -1.143 174.678 175.800 0.035 0.000 1.121 147 F CA -0.771 57.265 58.000 0.061 0.000 0.911 147 F CB 1.327 40.389 39.000 0.103 0.000 1.179 147 F HN 0.351 nan 8.300 nan 0.000 0.443 148 M N 4.506 123.619 119.600 -0.812 0.000 2.464 148 M HA 0.324 4.804 4.480 -0.000 0.000 0.308 148 M C -1.239 174.409 176.300 -1.088 0.000 1.127 148 M CA -0.628 54.205 55.300 -0.779 0.000 0.913 148 M CB 2.434 34.811 32.600 -0.372 0.000 1.689 148 M HN 0.651 nan 8.290 nan 0.000 0.445 149 E N 1.986 121.746 120.200 -0.733 0.000 2.092 149 E HA 0.330 4.680 4.350 -0.000 0.000 0.271 149 E C -0.645 175.815 176.600 -0.234 0.000 0.919 149 E CA -0.371 55.777 56.400 -0.419 0.000 0.760 149 E CB 1.230 30.838 29.700 -0.153 0.000 1.106 149 E HN 0.693 nan 8.360 nan 0.000 0.408 155 N N -0.913 117.774 118.700 -0.022 0.000 2.900 155 N HA -0.158 4.582 4.740 -0.000 0.000 0.240 155 N C -0.512 174.978 175.510 -0.032 0.000 0.953 155 N CA 1.656 54.690 53.050 -0.026 0.000 0.950 155 N CB -0.668 37.803 38.487 -0.027 0.000 1.102 155 N HN 0.472 nan 8.380 nan 0.000 0.593 156 I N 2.589 123.139 120.570 -0.033 0.000 2.382 156 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 156 I C 0.493 176.587 176.117 -0.038 0.000 1.007 156 I CA -0.414 60.863 61.300 -0.039 0.000 1.142 156 I CB 0.921 38.892 38.000 -0.048 0.000 1.289 156 I HN 0.148 nan 8.210 nan 0.000 0.453 157 N N 4.406 123.093 118.700 -0.022 0.000 3.283 157 N HA 0.435 5.175 4.740 -0.000 0.000 0.338 157 N C 0.646 176.166 175.510 0.017 0.000 1.517 157 N CA -0.762 52.282 53.050 -0.010 0.000 0.733 157 N CB 1.563 40.054 38.487 0.007 0.000 1.797 157 N HN 0.004 nan 8.380 nan 0.000 0.637 158 V N 0.345 120.288 119.914 0.048 0.000 2.392 158 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 158 V C 2.493 178.748 176.094 0.268 0.000 1.059 158 V CA 1.874 64.241 62.300 0.113 0.000 1.051 158 V CB -0.988 30.931 31.823 0.160 0.000 0.658 158 V HN 0.713 nan 8.190 nan 0.000 0.455 159 E N 0.565 120.912 120.200 0.246 0.000 2.051 159 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 159 E C 2.164 179.008 176.600 0.406 0.000 0.991 159 E CA 1.464 58.067 56.400 0.338 0.000 0.799 159 E CB -0.157 29.683 29.700 0.234 0.000 0.748 159 E HN 0.690 nan 8.360 nan 0.000 0.449 160 N N 0.391 119.211 118.700 0.200 0.000 2.137 160 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 160 N C 1.841 177.441 175.510 0.150 0.000 1.017 160 N CA 1.136 54.262 53.050 0.127 0.000 0.859 160 N CB -0.184 38.307 38.487 0.007 0.000 1.002 160 N HN 0.157 nan 8.380 nan 0.000 0.428 161 A N 1.024 123.890 122.820 0.077 0.000 1.898 161 A HA -0.076 4.243 4.320 -0.000 0.000 0.216 161 A C 1.966 179.507 177.584 -0.072 0.000 1.181 161 A CA 0.999 53.000 52.037 -0.060 0.000 0.620 161 A CB -0.849 18.033 19.000 -0.197 0.000 0.819 161 A HN 0.168 nan 8.150 nan 0.000 0.442 162 F N -1.537 118.462 119.950 0.082 0.000 2.186 162 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 162 F C 2.042 177.858 175.800 0.026 0.000 1.090 162 F CA 1.299 59.320 58.000 0.036 0.000 1.307 162 F CB -0.458 38.539 39.000 -0.006 0.000 1.019 162 F HN 0.217 nan 8.300 nan 0.000 0.489 163 F N 0.409 120.462 119.950 0.172 0.000 2.095 163 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 163 F C 2.518 178.353 175.800 0.058 0.000 1.104 163 F CA 2.002 60.061 58.000 0.098 0.000 1.232 163 F CB -1.225 37.812 39.000 0.062 0.000 0.987 163 F HN -0.153 nan 8.300 nan 0.000 0.475 164 T N 0.464 115.143 114.554 0.208 0.000 2.674 164 T HA -0.223 4.126 4.350 -0.000 0.000 0.265 164 T C 1.942 176.668 174.700 0.044 0.000 1.039 164 T CA 1.357 63.512 62.100 0.093 0.000 1.150 164 T CB -0.758 68.132 68.868 0.036 0.000 0.864 164 T HN 0.107 nan 8.240 nan 0.000 0.427 165 L N 1.512 122.740 121.223 0.009 0.000 2.043 165 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 165 L C 2.614 179.490 176.870 0.011 0.000 1.075 165 L CA 1.990 56.819 54.840 -0.017 0.000 0.752 165 L CB -1.050 40.971 42.059 -0.064 0.000 0.891 165 L HN 0.260 nan 8.230 nan 0.000 0.432 166 A N -0.635 122.234 122.820 0.081 0.000 1.898 166 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 166 A C 2.424 180.071 177.584 0.106 0.000 1.181 166 A CA 1.634 53.764 52.037 0.155 0.000 0.620 166 A CB -0.618 18.465 19.000 0.138 0.000 0.819 166 A HN 0.474 nan 8.150 nan 0.000 0.442 167 R N 0.341 120.887 120.500 0.078 0.000 2.112 167 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 167 R C 1.492 177.791 176.300 -0.002 0.000 1.137 167 R CA 2.362 58.493 56.100 0.051 0.000 0.944 167 R CB -0.631 29.712 30.300 0.073 0.000 0.857 167 R HN 0.482 nan 8.270 nan 0.000 0.435 168 D N -0.290 120.098 120.400 -0.020 0.000 2.117 168 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 168 D C 1.877 178.109 176.300 -0.113 0.000 0.987 168 D CA 1.604 55.574 54.000 -0.049 0.000 0.829 168 D CB -0.125 40.650 40.800 -0.042 0.000 0.961 168 D HN 0.366 nan 8.370 nan 0.000 0.460 169 I N 0.507 120.948 120.570 -0.216 0.000 2.315 169 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 169 I C 2.359 178.228 176.117 -0.413 0.000 1.117 169 I CA 0.818 61.857 61.300 -0.435 0.000 1.404 169 I CB -0.131 37.347 38.000 -0.870 0.000 1.071 169 I HN -0.065 nan 8.210 nan 0.000 0.419 170 K N 1.583 121.835 120.400 -0.247 0.000 2.026 170 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 170 K C 2.271 178.845 176.600 -0.043 0.000 1.048 170 K CA 1.566 57.787 56.287 -0.110 0.000 0.929 170 K CB -0.147 32.284 32.500 -0.114 0.000 0.713 170 K HN 0.274 nan 8.250 nan 0.000 0.439 171 A N 2.086 124.888 122.820 -0.030 0.000 1.865 171 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 171 A C 1.951 179.550 177.584 0.025 0.000 1.191 171 A CA 1.862 53.906 52.037 0.012 0.000 0.623 171 A CB -0.490 18.515 19.000 0.008 0.000 0.826 171 A HN 0.279 nan 8.150 nan 0.000 0.444 172 K N -0.876 119.520 120.400 -0.007 0.000 2.074 172 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 172 K C 2.070 178.696 176.600 0.043 0.000 1.048 172 K CA 1.856 58.145 56.287 0.004 0.000 0.926 172 K CB -0.567 31.912 32.500 -0.035 0.000 0.713 172 K HN 0.669 nan 8.250 nan 0.000 0.444 173 M N 1.469 121.097 119.600 0.047 0.000 2.132 173 M HA -0.147 4.332 4.480 -0.000 0.000 0.263 173 M C 1.223 177.658 176.300 0.224 0.000 1.065 173 M CA 1.695 57.076 55.300 0.135 0.000 1.122 173 M CB 0.006 32.713 32.600 0.179 0.000 1.365 173 M HN -0.048 nan 8.290 nan 0.000 0.411 174 D N 0.640 121.175 120.400 0.225 0.000 2.123 174 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 174 D C 1.899 178.333 176.300 0.223 0.000 0.992 174 D CA 1.411 55.566 54.000 0.259 0.000 0.833 174 D CB -0.210 40.718 40.800 0.215 0.000 0.954 174 D HN 0.467 nan 8.370 nan 0.000 0.455 175 K N 0.422 120.914 120.400 0.152 0.000 2.002 175 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 175 K C 1.888 178.562 176.600 0.124 0.000 1.048 175 K CA 0.734 57.090 56.287 0.114 0.000 0.930 175 K CB -0.031 32.514 32.500 0.075 0.000 0.714 175 K HN 0.037 nan 8.250 nan 0.000 0.438 176 N N 0.444 119.229 118.700 0.143 0.000 2.137 176 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 176 N C 1.353 176.990 175.510 0.213 0.000 1.017 176 N CA 1.103 54.244 53.050 0.151 0.000 0.859 176 N CB -0.231 38.348 38.487 0.154 0.000 1.002 176 N HN 0.448 nan 8.380 nan 0.000 0.428 177 W N 1.906 123.238 121.300 0.052 0.000 2.402 177 W HA -0.107 4.553 4.660 -0.001 0.000 0.286 177 W C 0.844 177.382 176.519 0.032 0.000 1.221 177 W CA 1.444 58.815 57.345 0.044 0.000 1.257 177 W CB 0.259 29.750 29.460 0.053 0.000 1.120 177 W HN -0.039 nan 8.180 nan 0.000 0.551 178 K N 0.000 120.373 120.400 -0.045 0.000 2.780 178 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 178 K CA 0.000 56.193 56.287 -0.156 0.000 0.838 178 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543