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 1y7u_1_B DATA FIRST_RESID 8 DATA SEQUENCE KGKTANESRV FKTSRVFPTD LNDHNTLFGG KILSEXDXVA SISASRHSRK DATA SEQUENCE ECVTASXDWV DFLHPVRSSD CVSYESFVIW TGRTSXEVFV KVVSEYLISG DATA SEQUENCE EKRIAATSFV TFVALSKENN PVPVPRVIPD TEEEKESHRI AVLRAEQRHI DATA SEQUENCE RKAESKKVAT LLTF 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.578 176.600 -0.036 0.000 0.988 8 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 8 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 9 G N 2.950 111.730 108.800 -0.034 0.000 2.668 9 G HA2 0.333 4.292 3.960 -0.001 0.000 0.284 9 G HA3 0.333 4.292 3.960 -0.001 0.000 0.284 9 G C -1.188 173.705 174.900 -0.011 0.000 1.456 9 G CA -0.570 44.520 45.100 -0.016 0.000 1.214 9 G HN 0.092 nan 8.290 nan 0.000 0.568 10 K N 1.263 121.670 120.400 0.012 0.000 2.110 10 K HA 0.553 4.873 4.320 -0.001 0.000 0.263 10 K C -0.022 176.627 176.600 0.082 0.000 0.975 10 K CA -0.641 55.662 56.287 0.028 0.000 0.895 10 K CB 2.193 34.678 32.500 -0.026 0.000 1.060 10 K HN 0.383 nan 8.250 nan 0.000 0.448 11 T N 0.914 115.496 114.554 0.048 0.000 2.907 11 T HA 0.151 4.500 4.350 -0.001 0.000 0.298 11 T C 1.424 176.154 174.700 0.050 0.000 1.017 11 T CA 0.045 62.162 62.100 0.027 0.000 1.118 11 T CB 0.993 69.860 68.868 -0.001 0.000 0.948 11 T HN 0.647 nan 8.240 nan 0.000 0.531 12 A N 4.294 127.121 122.820 0.011 0.000 1.917 12 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 12 A C 2.121 179.686 177.584 -0.032 0.000 1.182 12 A CA 2.404 54.446 52.037 0.007 0.000 0.633 12 A CB -1.076 17.875 19.000 -0.081 0.000 0.819 12 A HN 0.903 nan 8.150 nan 0.000 0.448 13 N N -0.080 118.566 118.700 -0.089 0.000 2.443 13 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 13 N C 1.462 176.977 175.510 0.008 0.000 1.037 13 N CA 1.386 54.391 53.050 -0.075 0.000 0.896 13 N CB -0.270 38.179 38.487 -0.064 0.000 0.959 13 N HN 0.645 nan 8.380 nan 0.000 0.442 14 E N -1.170 119.054 120.200 0.040 0.000 2.418 14 E HA -0.039 4.311 4.350 -0.001 0.000 0.197 14 E C 0.700 177.347 176.600 0.079 0.000 1.026 14 E CA 0.915 57.349 56.400 0.056 0.000 0.862 14 E CB 0.085 29.817 29.700 0.053 0.000 0.799 14 E HN 0.503 nan 8.360 nan 0.000 0.518 15 S N -0.058 115.707 115.700 0.107 0.000 2.629 15 S HA 0.127 4.596 4.470 -0.001 0.000 0.236 15 S C 0.600 175.255 174.600 0.093 0.000 1.010 15 S CA -0.608 57.661 58.200 0.114 0.000 0.981 15 S CB 0.239 63.541 63.200 0.171 0.000 0.919 15 S HN 0.018 nan 8.310 nan 0.000 0.514 16 R N 1.499 122.044 120.500 0.075 0.000 2.489 16 R HA 0.412 4.751 4.340 -0.001 0.000 0.287 16 R C -1.286 174.933 176.300 -0.135 0.000 1.053 16 R CA 0.188 56.295 56.100 0.011 0.000 1.036 16 R CB 0.388 30.649 30.300 -0.065 0.000 0.966 16 R HN 0.201 nan 8.270 nan 0.000 0.432 17 V N 5.832 125.593 119.914 -0.255 0.000 2.709 17 V HA 0.501 4.620 4.120 -0.001 0.000 0.308 17 V C -0.913 174.971 176.094 -0.350 0.000 1.062 17 V CA -0.654 61.521 62.300 -0.208 0.000 0.901 17 V CB 1.712 33.487 31.823 -0.080 0.000 1.003 17 V HN 0.625 nan 8.190 nan 0.000 0.425 18 F N 2.466 122.471 119.950 0.091 0.000 2.579 18 F HA 0.825 5.351 4.527 -0.002 0.000 0.324 18 F C -0.022 175.837 175.800 0.098 0.000 1.058 18 F CA -0.801 57.259 58.000 0.101 0.000 0.944 18 F CB 2.132 41.184 39.000 0.087 0.000 1.245 18 F HN 0.358 nan 8.300 nan 0.000 0.477 19 K N 0.768 121.379 120.400 0.352 0.000 2.575 19 K HA 0.482 4.801 4.320 -0.001 0.000 0.255 19 K C -1.926 174.846 176.600 0.286 0.000 0.953 19 K CA -0.388 56.059 56.287 0.266 0.000 0.840 19 K CB 1.824 34.448 32.500 0.207 0.000 1.303 19 K HN 0.695 nan 8.250 nan 0.000 0.438 20 T N 2.176 116.849 114.554 0.198 0.000 2.812 20 T HA 0.529 4.878 4.350 -0.001 0.000 0.282 20 T C -1.037 173.753 174.700 0.149 0.000 0.990 20 T CA -0.584 61.607 62.100 0.151 0.000 0.960 20 T CB 1.600 70.515 68.868 0.080 0.000 0.948 20 T HN 0.501 nan 8.240 nan 0.000 0.438 21 S N 1.742 117.541 115.700 0.164 0.000 2.667 21 S HA 0.619 5.088 4.470 -0.001 0.000 0.292 21 S C -0.128 174.512 174.600 0.067 0.000 1.126 21 S CA -1.070 57.232 58.200 0.170 0.000 0.881 21 S CB 2.022 65.386 63.200 0.272 0.000 1.132 21 S HN 0.528 nan 8.310 nan 0.000 0.492 22 R N 0.079 120.568 120.500 -0.018 0.000 2.541 22 R HA 0.603 4.942 4.340 -0.001 0.000 0.263 22 R C -1.088 175.006 176.300 -0.344 0.000 1.112 22 R CA -0.482 55.437 56.100 -0.302 0.000 1.170 22 R CB 0.556 30.471 30.300 -0.643 0.000 1.167 22 R HN 0.375 nan 8.270 nan 0.000 0.582 23 V N 3.326 123.009 119.914 -0.386 0.000 2.311 23 V HA 0.257 4.377 4.120 -0.001 0.000 0.275 23 V C -0.688 175.225 176.094 -0.301 0.000 1.022 23 V CA -0.367 61.814 62.300 -0.198 0.000 0.830 23 V CB 0.462 32.223 31.823 -0.103 0.000 1.012 23 V HN 0.463 nan 8.190 nan 0.000 0.452 24 F N 6.856 126.820 119.950 0.023 0.000 2.382 24 F HA 0.369 4.896 4.527 -0.000 0.000 0.331 24 F C -0.490 175.323 175.800 0.022 0.000 1.121 24 F CA -2.077 55.935 58.000 0.020 0.000 1.183 24 F CB 0.458 39.475 39.000 0.028 0.000 1.207 24 F HN 0.317 nan 8.300 nan 0.000 0.555 25 P HA -0.184 nan 4.420 nan 0.000 0.216 25 P C 1.380 178.762 177.300 0.137 0.000 1.150 25 P CA 1.827 64.993 63.100 0.110 0.000 0.843 25 P CB -0.134 31.619 31.700 0.088 0.000 0.787 26 T N 0.410 115.068 114.554 0.174 0.000 2.737 26 T HA -0.120 4.229 4.350 -0.001 0.000 0.269 26 T C 1.031 175.891 174.700 0.267 0.000 1.040 26 T CA 1.602 63.803 62.100 0.169 0.000 1.142 26 T CB -0.665 68.267 68.868 0.107 0.000 0.861 26 T HN 0.240 nan 8.240 nan 0.000 0.456 27 D N 0.863 121.424 120.400 0.267 0.000 2.336 27 D HA 0.206 4.845 4.640 -0.001 0.000 0.228 27 D C -0.136 176.244 176.300 0.134 0.000 1.120 27 D CA 0.150 54.366 54.000 0.360 0.000 0.839 27 D CB 0.145 41.108 40.800 0.273 0.000 0.932 27 D HN 0.365 nan 8.370 nan 0.000 0.509 28 L N 1.464 122.663 121.223 -0.039 0.000 2.346 28 L HA 0.237 4.576 4.340 -0.001 0.000 0.276 28 L C 0.515 177.033 176.870 -0.587 0.000 1.006 28 L CA -1.092 53.538 54.840 -0.349 0.000 0.817 28 L CB 1.601 43.575 42.059 -0.142 0.000 1.272 28 L HN -0.144 nan 8.230 nan 0.000 0.421 29 N N 0.110 118.280 118.700 -0.884 0.000 2.381 29 N HA 0.062 4.801 4.740 -0.001 0.000 0.289 29 N C 0.115 175.452 175.510 -0.289 0.000 1.288 29 N CA -0.562 52.121 53.050 -0.611 0.000 0.960 29 N CB 0.283 38.435 38.487 -0.558 0.000 1.116 29 N HN 0.405 nan 8.380 nan 0.000 0.557 30 D N -1.801 118.442 120.400 -0.261 0.000 2.358 30 D HA -0.053 4.586 4.640 -0.001 0.000 0.241 30 D C -0.068 176.047 176.300 -0.308 0.000 1.094 30 D CA 0.862 54.703 54.000 -0.264 0.000 0.907 30 D CB -0.416 40.218 40.800 -0.277 0.000 0.893 30 D HN 0.578 nan 8.370 nan 0.000 0.528 31 H N -0.262 118.743 119.070 -0.107 0.000 2.475 31 H HA 0.084 4.640 4.556 -0.001 0.000 0.276 31 H C 0.175 175.448 175.328 -0.092 0.000 1.126 31 H CA -0.483 55.514 56.048 -0.085 0.000 1.023 31 H CB 0.149 29.863 29.762 -0.081 0.000 1.669 31 H HN -0.134 nan 8.280 nan 0.000 0.573 32 N N 1.386 120.076 118.700 -0.017 0.000 2.708 32 N HA -0.215 4.524 4.740 -0.001 0.000 0.251 32 N C -1.050 174.431 175.510 -0.047 0.000 1.017 32 N CA 1.272 54.299 53.050 -0.038 0.000 0.742 32 N CB -0.781 37.702 38.487 -0.007 0.000 0.943 32 N HN 0.422 nan 8.380 nan 0.000 0.539 33 T N -0.047 114.450 114.554 -0.096 0.000 2.893 33 T HA 0.503 4.853 4.350 -0.001 0.000 0.293 33 T C 0.102 174.677 174.700 -0.208 0.000 1.027 33 T CA -0.821 61.216 62.100 -0.104 0.000 0.988 33 T CB 0.716 69.540 68.868 -0.073 0.000 1.043 33 T HN 0.242 nan 8.240 nan 0.000 0.461 34 L N 3.781 124.912 121.223 -0.153 0.000 2.483 34 L HA 0.295 4.635 4.340 -0.001 0.000 0.275 34 L C 0.056 176.787 176.870 -0.232 0.000 1.220 34 L CA -0.272 54.476 54.840 -0.153 0.000 0.833 34 L CB 0.219 42.261 42.059 -0.028 0.000 1.102 34 L HN 0.658 nan 8.230 nan 0.000 0.490 35 F N 0.560 120.461 119.950 -0.081 0.000 2.484 35 F HA 0.085 4.611 4.527 -0.002 0.000 0.360 35 F C 1.541 177.205 175.800 -0.226 0.000 1.101 35 F CA 0.324 58.247 58.000 -0.129 0.000 1.251 35 F CB 0.861 39.814 39.000 -0.079 0.000 1.132 35 F HN 0.607 nan 8.300 nan 0.000 0.570 36 G N 2.163 110.823 108.800 -0.233 0.000 2.469 36 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 36 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 36 G C 1.819 176.636 174.900 -0.138 0.000 1.136 36 G CA 0.864 45.573 45.100 -0.653 0.000 0.759 36 G HN 0.916 nan 8.290 nan 0.000 0.562 37 G N 0.906 109.703 108.800 -0.005 0.000 2.469 37 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 37 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 37 G C 1.753 176.691 174.900 0.063 0.000 1.150 37 G CA 1.605 46.728 45.100 0.038 0.000 0.763 37 G HN 0.554 nan 8.290 nan 0.000 0.561 38 K N 0.839 121.298 120.400 0.099 0.000 2.009 38 K HA -0.016 4.303 4.320 -0.001 0.000 0.210 38 K C 2.377 179.054 176.600 0.129 0.000 1.049 38 K CA 1.259 57.614 56.287 0.113 0.000 0.929 38 K CB -0.636 31.968 32.500 0.173 0.000 0.714 38 K HN 0.389 nan 8.250 nan 0.000 0.440 39 I N 0.236 120.915 120.570 0.182 0.000 2.163 39 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 39 I C 1.904 178.160 176.117 0.233 0.000 1.085 39 I CA 0.690 62.169 61.300 0.298 0.000 1.347 39 I CB -0.310 37.920 38.000 0.383 0.000 1.044 39 I HN 0.127 nan 8.210 nan 0.000 0.408 40 L N 0.317 121.664 121.223 0.206 0.000 2.043 40 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 40 L C 2.706 179.603 176.870 0.046 0.000 1.075 40 L CA 1.754 56.670 54.840 0.127 0.000 0.752 40 L CB -1.208 40.926 42.059 0.126 0.000 0.891 40 L HN 0.142 nan 8.230 nan 0.000 0.432 41 S N -1.252 114.464 115.700 0.026 0.000 2.356 41 S HA -0.097 4.373 4.470 -0.001 0.000 0.223 41 S C 0.969 175.522 174.600 -0.078 0.000 1.032 41 S CA 0.649 58.838 58.200 -0.019 0.000 1.005 41 S CB -0.160 63.028 63.200 -0.020 0.000 0.867 41 S HN 0.423 nan 8.310 nan 0.000 0.449 47 A N 0.487 123.253 122.820 -0.089 0.000 2.014 47 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 47 A C 2.225 179.525 177.584 -0.474 0.000 1.163 47 A CA 2.150 54.112 52.037 -0.124 0.000 0.652 47 A CB -0.334 18.728 19.000 0.104 0.000 0.808 47 A HN 0.937 nan 8.150 nan 0.000 0.449 48 S N -0.092 115.314 115.700 -0.490 0.000 2.414 48 S HA -0.016 4.453 4.470 -0.001 0.000 0.227 48 S C 1.822 176.157 174.600 -0.441 0.000 1.022 48 S CA 1.079 58.775 58.200 -0.840 0.000 0.958 48 S CB -0.612 62.443 63.200 -0.241 0.000 0.797 48 S HN 0.461 nan 8.310 nan 0.000 0.493 49 I N 1.803 122.228 120.570 -0.241 0.000 2.315 49 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 49 I C 2.635 178.672 176.117 -0.133 0.000 1.117 49 I CA 1.043 62.258 61.300 -0.141 0.000 1.404 49 I CB -0.469 37.483 38.000 -0.081 0.000 1.071 49 I HN 0.312 nan 8.210 nan 0.000 0.419 50 S N 0.893 116.499 115.700 -0.157 0.000 2.356 50 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 50 S C 2.308 176.854 174.600 -0.090 0.000 1.032 50 S CA 1.335 59.481 58.200 -0.089 0.000 1.005 50 S CB -0.365 62.790 63.200 -0.075 0.000 0.867 50 S HN 0.535 nan 8.310 nan 0.000 0.449 51 A N 1.853 124.524 122.820 -0.249 0.000 1.908 51 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 51 A C 2.357 179.903 177.584 -0.064 0.000 1.181 51 A CA 2.212 54.127 52.037 -0.203 0.000 0.627 51 A CB -0.929 17.752 19.000 -0.532 0.000 0.818 51 A HN 0.639 nan 8.150 nan 0.000 0.445 52 S N -1.253 114.386 115.700 -0.101 0.000 2.436 52 S HA -0.020 4.449 4.470 -0.001 0.000 0.228 52 S C 1.967 176.567 174.600 -0.001 0.000 1.014 52 S CA 0.500 58.681 58.200 -0.032 0.000 0.950 52 S CB -0.280 62.894 63.200 -0.043 0.000 0.784 52 S HN 0.473 nan 8.310 nan 0.000 0.504 53 R N 1.080 121.581 120.500 0.002 0.000 2.083 53 R HA -0.083 4.257 4.340 -0.001 0.000 0.237 53 R C 2.344 178.674 176.300 0.049 0.000 1.137 53 R CA 1.833 57.947 56.100 0.023 0.000 0.951 53 R CB -1.133 29.187 30.300 0.033 0.000 0.851 53 R HN 0.679 nan 8.270 nan 0.000 0.434 54 H N 0.281 119.346 119.070 -0.009 0.000 2.333 54 H HA -0.019 4.536 4.556 -0.001 0.000 0.302 54 H C 1.845 177.175 175.328 0.005 0.000 1.075 54 H CA 1.972 58.023 56.048 0.006 0.000 1.348 54 H CB 0.309 30.086 29.762 0.025 0.000 1.393 54 H HN 0.211 nan 8.280 nan 0.000 0.509 55 S N 0.130 115.901 115.700 0.119 0.000 2.470 55 S HA 0.015 4.484 4.470 -0.001 0.000 0.225 55 S C 1.152 175.750 174.600 -0.003 0.000 1.006 55 S CA 0.366 58.603 58.200 0.061 0.000 0.934 55 S CB -0.008 63.260 63.200 0.114 0.000 0.778 55 S HN 0.472 nan 8.310 nan 0.000 0.517 56 R N 0.345 120.843 120.500 -0.004 0.000 3.516 56 R HA -0.091 4.248 4.340 -0.001 0.000 0.271 56 R C -0.985 175.315 176.300 -0.000 0.000 1.098 56 R CA 0.892 56.985 56.100 -0.012 0.000 0.732 56 R CB -1.184 29.098 30.300 -0.030 0.000 1.152 56 R HN 0.359 nan 8.270 nan 0.000 0.455 57 K N 0.186 120.594 120.400 0.013 0.000 2.480 57 K HA 0.291 4.611 4.320 -0.001 0.000 0.258 57 K C -0.557 176.058 176.600 0.025 0.000 0.990 57 K CA -1.087 55.213 56.287 0.021 0.000 0.857 57 K CB 1.390 33.910 32.500 0.033 0.000 1.384 57 K HN -0.037 nan 8.250 nan 0.000 0.446 58 E N 0.699 120.916 120.200 0.029 0.000 2.289 58 E HA 0.226 4.576 4.350 -0.001 0.000 0.278 58 E C -0.995 175.642 176.600 0.062 0.000 1.032 58 E CA -0.122 56.299 56.400 0.034 0.000 0.854 58 E CB 0.414 30.133 29.700 0.032 0.000 1.046 58 E HN 0.452 nan 8.360 nan 0.000 0.409 59 C N 3.390 122.738 119.300 0.080 0.000 2.454 59 C HA 0.639 5.099 4.460 -0.001 0.000 0.336 59 C C -0.353 174.786 174.990 0.249 0.000 1.189 59 C CA -0.921 58.197 59.018 0.166 0.000 1.877 59 C CB 1.353 29.202 27.740 0.180 0.000 2.348 59 C HN 0.554 nan 8.230 nan 0.000 0.508 60 V N 1.972 122.039 119.914 0.256 0.000 2.513 60 V HA 0.526 4.646 4.120 -0.001 0.000 0.299 60 V C 0.477 176.625 176.094 0.089 0.000 1.035 60 V CA -0.082 62.320 62.300 0.170 0.000 0.889 60 V CB 2.253 34.124 31.823 0.080 0.000 0.988 60 V HN 1.015 nan 8.190 nan 0.000 0.440 61 T N 3.799 118.273 114.554 -0.134 0.000 2.761 61 T HA 0.478 4.827 4.350 -0.001 0.000 0.296 61 T C 0.867 175.364 174.700 -0.339 0.000 0.934 61 T CA 0.286 61.992 62.100 -0.655 0.000 1.091 61 T CB 1.386 69.825 68.868 -0.714 0.000 0.896 61 T HN 0.834 nan 8.240 nan 0.000 0.515 62 A N 4.405 127.033 122.820 -0.319 0.000 1.911 62 A HA 0.471 4.790 4.320 -0.001 0.000 0.212 62 A C 1.312 178.811 177.584 -0.142 0.000 1.189 62 A CA 0.767 52.711 52.037 -0.156 0.000 0.639 62 A CB -0.291 18.660 19.000 -0.082 0.000 0.839 62 A HN 1.312 nan 8.150 nan 0.000 0.449 66 W N 3.155 124.448 121.300 -0.011 0.000 2.209 66 W HA 0.472 5.132 4.660 -0.000 0.000 0.344 66 W C -1.550 174.928 176.519 -0.068 0.000 1.285 66 W CA -0.143 57.183 57.345 -0.032 0.000 1.267 66 W CB 0.246 29.690 29.460 -0.026 0.000 1.167 66 W HN 0.189 nan 8.180 nan 0.000 0.574 67 V N 6.130 125.399 119.914 -1.075 0.000 2.569 67 V HA 0.131 4.250 4.120 -0.001 0.000 0.301 67 V C -0.498 174.746 176.094 -1.417 0.000 1.044 67 V CA -0.758 60.897 62.300 -1.076 0.000 0.874 67 V CB 1.713 33.082 31.823 -0.757 0.000 1.002 67 V HN 0.429 nan 8.190 nan 0.000 0.424 68 D N 3.885 123.664 120.400 -1.035 0.000 2.280 68 D HA 0.397 5.036 4.640 -0.001 0.000 0.236 68 D C -0.714 175.244 176.300 -0.570 0.000 1.082 68 D CA -0.114 53.496 54.000 -0.649 0.000 0.834 68 D CB 1.721 42.423 40.800 -0.164 0.000 1.100 68 D HN 0.355 nan 8.370 nan 0.000 0.486 69 F N 3.092 122.944 119.950 -0.162 0.000 2.462 69 F HA 0.144 4.671 4.527 -0.001 0.000 0.354 69 F C 1.802 177.558 175.800 -0.072 0.000 1.192 69 F CA -0.498 57.447 58.000 -0.092 0.000 1.173 69 F CB 0.321 39.275 39.000 -0.075 0.000 1.402 69 F HN 0.230 nan 8.300 nan 0.000 0.595 70 L N 1.403 122.642 121.223 0.026 0.000 2.079 70 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 70 L C 0.266 176.982 176.870 -0.256 0.000 1.081 70 L CA 1.319 56.112 54.840 -0.078 0.000 0.752 70 L CB -0.539 41.524 42.059 0.007 0.000 0.896 70 L HN 0.560 nan 8.230 nan 0.000 0.433 71 H N -3.067 116.043 119.070 0.068 0.000 2.985 71 H HA 0.419 4.974 4.556 -0.001 0.000 0.360 71 H C -2.356 173.001 175.328 0.048 0.000 1.221 71 H CA -1.645 54.431 56.048 0.046 0.000 1.121 71 H CB 1.032 30.811 29.762 0.028 0.000 1.854 71 H HN -0.248 nan 8.280 nan 0.000 0.551 72 P HA 0.259 nan 4.420 nan 0.000 0.276 72 P C -1.029 176.312 177.300 0.070 0.000 1.244 72 P CA -0.576 62.568 63.100 0.074 0.000 0.801 72 P CB 0.908 32.633 31.700 0.041 0.000 1.006 73 V N 2.794 122.725 119.914 0.027 0.000 2.380 73 V HA 0.330 4.449 4.120 -0.001 0.000 0.286 73 V C 0.285 176.375 176.094 -0.006 0.000 1.015 73 V CA -0.684 61.626 62.300 0.016 0.000 0.834 73 V CB 0.928 32.759 31.823 0.014 0.000 1.009 73 V HN 0.494 nan 8.190 nan 0.000 0.428 74 R N 2.236 122.738 120.500 0.003 0.000 2.549 74 R HA 0.405 4.745 4.340 -0.001 0.000 0.259 74 R C 1.563 177.838 176.300 -0.043 0.000 1.095 74 R CA 0.032 56.126 56.100 -0.011 0.000 1.148 74 R CB 0.545 30.859 30.300 0.023 0.000 1.181 74 R HN 0.680 nan 8.270 nan 0.000 0.571 75 S N -0.404 115.264 115.700 -0.053 0.000 2.442 75 S HA -0.157 4.312 4.470 -0.001 0.000 0.236 75 S C 1.617 176.144 174.600 -0.122 0.000 1.007 75 S CA 1.202 59.351 58.200 -0.085 0.000 0.965 75 S CB -0.324 62.834 63.200 -0.070 0.000 0.773 75 S HN 0.686 nan 8.310 nan 0.000 0.504 76 S N 0.948 116.581 115.700 -0.113 0.000 2.607 76 S HA 0.120 4.589 4.470 -0.001 0.000 0.224 76 S C -0.042 174.349 174.600 -0.348 0.000 0.969 76 S CA -0.282 57.781 58.200 -0.230 0.000 0.927 76 S CB -0.318 62.792 63.200 -0.149 0.000 0.772 76 S HN 0.499 nan 8.310 nan 0.000 0.533 77 D N 0.654 120.939 120.400 -0.192 0.000 2.553 77 D HA 0.609 5.249 4.640 -0.001 0.000 0.249 77 D C -0.412 175.806 176.300 -0.137 0.000 1.062 77 D CA -0.502 53.402 54.000 -0.159 0.000 1.085 77 D CB 1.487 42.255 40.800 -0.054 0.000 1.350 77 D HN 0.433 nan 8.370 nan 0.000 0.575 78 C N -1.159 118.079 119.300 -0.103 0.000 2.712 78 C HA 0.836 5.296 4.460 -0.001 0.000 0.308 78 C C -0.329 174.626 174.990 -0.059 0.000 1.201 78 C CA -0.802 58.167 59.018 -0.082 0.000 1.554 78 C CB 0.572 28.265 27.740 -0.078 0.000 2.117 78 C HN 0.383 nan 8.230 nan 0.000 0.480 79 V N 1.709 121.601 119.914 -0.037 0.000 2.630 79 V HA 0.806 4.926 4.120 -0.001 0.000 0.305 79 V C 0.117 176.138 176.094 -0.121 0.000 1.046 79 V CA -0.189 62.044 62.300 -0.111 0.000 0.934 79 V CB 1.400 33.145 31.823 -0.130 0.000 1.003 79 V HN 1.008 nan 8.190 nan 0.000 0.451 80 S N 1.961 117.509 115.700 -0.254 0.000 2.513 80 S HA 0.804 5.273 4.470 -0.001 0.000 0.299 80 S C -1.424 172.976 174.600 -0.333 0.000 1.087 80 S CA -0.404 57.721 58.200 -0.124 0.000 1.012 80 S CB 1.269 64.463 63.200 -0.011 0.000 1.044 80 S HN 0.626 nan 8.310 nan 0.000 0.485 81 Y N 1.072 121.419 120.300 0.079 0.000 2.409 81 Y HA 0.581 5.130 4.550 -0.001 0.000 0.343 81 Y C 0.196 176.121 175.900 0.040 0.000 0.973 81 Y CA -0.736 57.380 58.100 0.027 0.000 1.064 81 Y CB 1.488 39.949 38.460 0.002 0.000 1.207 81 Y HN 0.617 nan 8.280 nan 0.000 0.452 82 E N 1.888 122.141 120.200 0.089 0.000 2.272 82 E HA 0.737 5.086 4.350 -0.001 0.000 0.269 82 E C -1.464 175.048 176.600 -0.148 0.000 0.877 82 E CA -0.604 55.780 56.400 -0.027 0.000 0.755 82 E CB 1.559 31.309 29.700 0.084 0.000 1.192 82 E HN 0.671 nan 8.360 nan 0.000 0.422 83 S N 2.448 118.032 115.700 -0.194 0.000 2.550 83 S HA 0.825 5.294 4.470 -0.001 0.000 0.270 83 S C -1.111 173.403 174.600 -0.143 0.000 1.145 83 S CA -0.875 57.139 58.200 -0.310 0.000 0.852 83 S CB 0.968 64.034 63.200 -0.223 0.000 1.119 83 S HN 0.501 nan 8.310 nan 0.000 0.465 84 F N -1.630 118.325 119.950 0.007 0.000 2.703 84 F HA 0.669 5.195 4.527 -0.001 0.000 0.308 84 F C -1.254 174.590 175.800 0.072 0.000 1.126 84 F CA -1.490 56.519 58.000 0.016 0.000 0.959 84 F CB 0.451 39.460 39.000 0.015 0.000 1.297 84 F HN 0.463 nan 8.300 nan 0.000 0.441 85 V N 2.611 122.675 119.914 0.250 0.000 2.585 85 V HA 0.089 4.208 4.120 -0.001 0.000 0.296 85 V C 0.280 176.556 176.094 0.304 0.000 1.035 85 V CA 0.526 62.912 62.300 0.143 0.000 1.084 85 V CB 1.019 32.736 31.823 -0.178 0.000 0.953 85 V HN 0.789 nan 8.190 nan 0.000 0.483 86 I N 4.680 125.471 120.570 0.369 0.000 4.338 86 I HA 0.419 4.588 4.170 -0.001 0.000 0.329 86 I C -0.471 175.977 176.117 0.553 0.000 1.378 86 I CA -0.071 61.511 61.300 0.469 0.000 1.170 86 I CB 0.464 38.801 38.000 0.562 0.000 1.206 86 I HN 0.709 nan 8.210 nan 0.000 0.432 87 W N 0.292 121.716 121.300 0.207 0.000 3.419 87 W HA 0.530 5.189 4.660 -0.001 0.000 0.298 87 W C -1.528 175.046 176.519 0.092 0.000 1.260 87 W CA -0.208 57.243 57.345 0.178 0.000 1.199 87 W CB 0.843 30.348 29.460 0.073 0.000 1.349 87 W HN 0.032 nan 8.180 nan 0.000 0.557 88 T N 1.254 115.308 114.554 -0.833 0.000 2.883 88 T HA 0.812 5.162 4.350 -0.001 0.000 0.301 88 T C -0.267 173.507 174.700 -1.543 0.000 1.158 88 T CA -0.094 61.544 62.100 -0.769 0.000 1.007 88 T CB 1.684 70.366 68.868 -0.310 0.000 1.186 88 T HN 0.881 nan 8.240 nan 0.000 0.499 89 G N 0.348 108.683 108.800 -0.775 0.000 3.345 89 G HA2 0.378 4.338 3.960 -0.001 0.000 0.202 89 G HA3 0.378 4.338 3.960 -0.001 0.000 0.202 89 G C 0.627 175.422 174.900 -0.175 0.000 1.740 89 G CA -0.325 44.518 45.100 -0.429 0.000 0.806 89 G HN 0.685 nan 8.290 nan 0.000 0.718 90 R N -0.686 119.797 120.500 -0.030 0.000 2.119 90 R HA 0.084 4.424 4.340 -0.001 0.000 0.202 90 R C 2.285 178.598 176.300 0.021 0.000 1.114 90 R CA 1.821 57.915 56.100 -0.009 0.000 1.089 90 R CB -0.275 30.033 30.300 0.014 0.000 1.000 90 R HN 0.531 nan 8.270 nan 0.000 0.487 91 T N -1.684 112.903 114.554 0.056 0.000 3.040 91 T HA 0.193 4.543 4.350 -0.001 0.000 0.266 91 T C 0.533 175.303 174.700 0.117 0.000 1.005 91 T CA -0.158 61.988 62.100 0.076 0.000 0.906 91 T CB 0.210 69.121 68.868 0.071 0.000 1.082 91 T HN 0.156 nan 8.240 nan 0.000 0.531 95 V N 4.805 124.922 119.914 0.339 0.000 2.394 95 V HA 0.474 4.593 4.120 -0.001 0.000 0.282 95 V C -0.078 176.074 176.094 0.097 0.000 1.031 95 V CA -0.634 61.790 62.300 0.207 0.000 0.881 95 V CB 0.890 32.800 31.823 0.145 0.000 0.982 95 V HN 0.654 nan 8.190 nan 0.000 0.451 96 F N 5.597 125.394 119.950 -0.255 0.000 2.375 96 F HA 0.699 5.225 4.527 -0.000 0.000 0.333 96 F C -0.260 175.180 175.800 -0.599 0.000 1.104 96 F CA -0.090 57.553 58.000 -0.596 0.000 1.149 96 F CB 1.249 39.815 39.000 -0.722 0.000 1.190 96 F HN 0.273 nan 8.300 nan 0.000 0.533 97 V N 4.719 123.722 119.914 -1.518 0.000 2.733 97 V HA 0.366 4.486 4.120 -0.001 0.000 0.306 97 V C -1.314 174.118 176.094 -1.104 0.000 1.084 97 V CA -1.075 60.642 62.300 -0.972 0.000 0.905 97 V CB 1.988 33.530 31.823 -0.469 0.000 1.010 97 V HN 0.740 nan 8.190 nan 0.000 0.424 98 K N 2.860 122.892 120.400 -0.613 0.000 2.397 98 K HA 0.866 5.185 4.320 -0.001 0.000 0.253 98 K C -1.547 174.942 176.600 -0.185 0.000 0.932 98 K CA -0.814 55.262 56.287 -0.351 0.000 0.795 98 K CB 2.408 34.859 32.500 -0.080 0.000 1.159 98 K HN 0.299 nan 8.250 nan 0.000 0.424 99 V N 3.353 123.159 119.914 -0.181 0.000 2.347 99 V HA 0.286 4.405 4.120 -0.001 0.000 0.280 99 V C -0.567 175.422 176.094 -0.175 0.000 1.021 99 V CA -0.854 61.294 62.300 -0.253 0.000 0.847 99 V CB 1.297 32.991 31.823 -0.216 0.000 0.990 99 V HN 0.628 nan 8.190 nan 0.000 0.444 100 V N 3.975 123.777 119.914 -0.187 0.000 2.384 100 V HA 0.418 4.538 4.120 -0.001 0.000 0.287 100 V C 0.336 176.361 176.094 -0.115 0.000 1.020 100 V CA -0.208 62.030 62.300 -0.103 0.000 0.850 100 V CB 1.881 33.676 31.823 -0.046 0.000 0.987 100 V HN 0.849 nan 8.190 nan 0.000 0.436 101 S N 4.197 119.849 115.700 -0.080 0.000 2.457 101 S HA 0.444 4.914 4.470 -0.001 0.000 0.289 101 S C -0.476 174.104 174.600 -0.033 0.000 1.163 101 S CA -0.491 57.674 58.200 -0.059 0.000 1.078 101 S CB 0.655 63.833 63.200 -0.036 0.000 0.987 101 S HN 0.867 nan 8.310 nan 0.000 0.482 102 E N 4.158 124.344 120.200 -0.023 0.000 2.210 102 E HA 0.226 4.575 4.350 -0.001 0.000 0.266 102 E C -1.625 174.988 176.600 0.022 0.000 0.883 102 E CA -0.750 55.653 56.400 0.005 0.000 0.761 102 E CB 0.971 30.663 29.700 -0.013 0.000 1.156 102 E HN 0.746 nan 8.360 nan 0.000 0.412 103 Y N 5.374 125.644 120.300 -0.050 0.000 2.496 103 Y HA 0.033 4.582 4.550 -0.000 0.000 0.334 103 Y C 1.138 177.014 175.900 -0.039 0.000 1.080 103 Y CA 0.075 58.149 58.100 -0.044 0.000 1.355 103 Y CB 0.554 38.989 38.460 -0.041 0.000 1.193 103 Y HN 0.696 nan 8.280 nan 0.000 0.523 104 L N 5.125 126.012 121.223 -0.560 0.000 1.956 104 L HA -0.285 4.054 4.340 -0.001 0.000 0.216 104 L C 2.049 178.809 176.870 -0.184 0.000 1.073 104 L CA 1.929 56.565 54.840 -0.341 0.000 0.762 104 L CB -0.610 41.227 42.059 -0.369 0.000 0.889 104 L HN 0.793 nan 8.230 nan 0.000 0.433 105 I N -3.377 117.082 120.570 -0.185 0.000 3.059 105 I HA -0.042 4.127 4.170 -0.001 0.000 0.270 105 I C 2.121 178.344 176.117 0.177 0.000 1.238 105 I CA 1.178 62.504 61.300 0.043 0.000 1.478 105 I CB -0.297 37.748 38.000 0.076 0.000 1.097 105 I HN 0.194 nan 8.210 nan 0.000 0.455 106 S N -0.036 115.897 115.700 0.388 0.000 2.540 106 S HA 0.446 4.915 4.470 -0.001 0.000 0.222 106 S C 1.802 176.486 174.600 0.139 0.000 1.008 106 S CA 0.227 58.565 58.200 0.230 0.000 0.939 106 S CB -0.341 62.936 63.200 0.129 0.000 0.865 106 S HN 0.889 nan 8.310 nan 0.000 0.499 107 G N 1.192 110.078 108.800 0.144 0.000 2.189 107 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.267 107 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.267 107 G C -0.173 174.766 174.900 0.065 0.000 0.975 107 G CA 0.527 45.671 45.100 0.073 0.000 0.644 107 G HN 0.649 nan 8.290 nan 0.000 0.537 108 E N 0.644 120.897 120.200 0.088 0.000 2.384 108 E HA 0.423 4.773 4.350 -0.001 0.000 0.266 108 E C 0.350 176.969 176.600 0.030 0.000 1.012 108 E CA 0.400 56.819 56.400 0.030 0.000 0.901 108 E CB 0.476 30.158 29.700 -0.029 0.000 0.967 108 E HN 0.442 nan 8.360 nan 0.000 0.435 109 K N 2.705 123.099 120.400 -0.010 0.000 2.385 109 K HA 0.620 4.939 4.320 -0.001 0.000 0.248 109 K C -0.684 175.875 176.600 -0.068 0.000 0.955 109 K CA -0.890 55.381 56.287 -0.026 0.000 0.816 109 K CB 2.034 34.526 32.500 -0.013 0.000 1.250 109 K HN 0.352 nan 8.250 nan 0.000 0.434 110 R N 0.799 121.242 120.500 -0.095 0.000 2.710 110 R HA 0.399 4.739 4.340 -0.001 0.000 0.270 110 R C -1.278 174.969 176.300 -0.089 0.000 1.021 110 R CA -0.937 55.072 56.100 -0.151 0.000 0.889 110 R CB 0.668 30.730 30.300 -0.398 0.000 1.243 110 R HN 0.313 nan 8.270 nan 0.000 0.464 111 I N 1.738 122.288 120.570 -0.033 0.000 2.416 111 I HA 0.183 4.353 4.170 -0.001 0.000 0.288 111 I C 0.971 177.125 176.117 0.063 0.000 1.051 111 I CA 0.441 61.750 61.300 0.014 0.000 1.375 111 I CB 1.572 39.603 38.000 0.052 0.000 1.407 111 I HN 0.965 nan 8.210 nan 0.000 0.516 112 A N 5.188 128.031 122.820 0.038 0.000 2.095 112 A HA 0.776 5.095 4.320 -0.001 0.000 0.212 112 A C 0.782 178.411 177.584 0.076 0.000 1.162 112 A CA 0.906 53.010 52.037 0.111 0.000 0.753 112 A CB 0.022 19.067 19.000 0.076 0.000 0.840 112 A HN 0.834 nan 8.150 nan 0.000 0.468 113 A N -1.930 120.880 122.820 -0.017 0.000 2.549 113 A HA 0.597 4.916 4.320 -0.001 0.000 0.291 113 A C -0.485 177.001 177.584 -0.162 0.000 1.034 113 A CA 0.138 52.099 52.037 -0.126 0.000 0.655 113 A CB 0.001 18.870 19.000 -0.219 0.000 1.299 113 A HN 0.893 nan 8.150 nan 0.000 0.427 114 T N -1.563 112.860 114.554 -0.218 0.000 2.841 114 T HA 0.941 5.290 4.350 -0.001 0.000 0.296 114 T C -0.282 174.209 174.700 -0.349 0.000 1.166 114 T CA -0.217 61.693 62.100 -0.317 0.000 1.007 114 T CB 1.526 70.325 68.868 -0.115 0.000 1.253 114 T HN 2.240 nan 8.240 nan 0.000 0.511 115 S N -0.804 114.565 115.700 -0.553 0.000 2.688 115 S HA 0.588 5.058 4.470 -0.001 0.000 0.266 115 S C -2.343 171.934 174.600 -0.539 0.000 1.061 115 S CA -0.934 57.050 58.200 -0.360 0.000 0.844 115 S CB 0.558 63.617 63.200 -0.235 0.000 1.103 115 S HN 0.633 nan 8.310 nan 0.000 0.471 116 F N 1.611 121.536 119.950 -0.043 0.000 2.493 116 F HA 0.660 5.186 4.527 -0.001 0.000 0.329 116 F C -0.125 175.664 175.800 -0.018 0.000 1.126 116 F CA -0.609 57.394 58.000 0.004 0.000 0.937 116 F CB 2.038 41.065 39.000 0.044 0.000 1.146 116 F HN 0.306 nan 8.300 nan 0.000 0.442 117 V N 1.858 121.875 119.914 0.171 0.000 2.495 117 V HA 0.514 4.634 4.120 -0.001 0.000 0.298 117 V C -0.257 175.919 176.094 0.136 0.000 1.031 117 V CA -0.745 61.612 62.300 0.095 0.000 0.871 117 V CB 1.764 33.683 31.823 0.161 0.000 0.988 117 V HN 0.759 nan 8.190 nan 0.000 0.432 118 T N 5.323 119.852 114.554 -0.041 0.000 2.767 118 T HA 0.683 5.033 4.350 -0.001 0.000 0.284 118 T C -0.718 173.877 174.700 -0.174 0.000 0.973 118 T CA 0.029 62.137 62.100 0.014 0.000 0.996 118 T CB 0.433 69.294 68.868 -0.012 0.000 0.927 118 T HN 0.331 nan 8.240 nan 0.000 0.456 119 F N 1.595 121.597 119.950 0.087 0.000 2.538 119 F HA 0.690 5.216 4.527 -0.002 0.000 0.325 119 F C -0.104 175.749 175.800 0.088 0.000 1.066 119 F CA -1.004 57.040 58.000 0.073 0.000 0.946 119 F CB 1.754 40.793 39.000 0.066 0.000 1.199 119 F HN 0.172 nan 8.300 nan 0.000 0.473 120 V N 2.034 122.090 119.914 0.237 0.000 2.531 120 V HA 0.687 4.806 4.120 -0.001 0.000 0.301 120 V C -0.385 175.806 176.094 0.162 0.000 1.034 120 V CA -1.111 61.290 62.300 0.170 0.000 0.865 120 V CB 1.566 33.451 31.823 0.104 0.000 0.995 120 V HN 0.901 nan 8.190 nan 0.000 0.424 121 A N 6.280 129.183 122.820 0.138 0.000 2.363 121 A HA 0.815 5.134 4.320 -0.001 0.000 0.270 121 A C -0.614 177.018 177.584 0.080 0.000 1.121 121 A CA -0.113 51.989 52.037 0.108 0.000 0.800 121 A CB 0.218 19.276 19.000 0.096 0.000 1.052 121 A HN 0.789 nan 8.150 nan 0.000 0.493 122 L N 1.859 123.123 121.223 0.068 0.000 2.354 122 L HA 0.506 4.845 4.340 -0.001 0.000 0.264 122 L C 0.638 177.531 176.870 0.039 0.000 1.008 122 L CA -0.773 54.097 54.840 0.051 0.000 0.819 122 L CB 2.414 44.503 42.059 0.049 0.000 1.339 122 L HN 0.878 nan 8.230 nan 0.000 0.420 123 S N -0.122 115.597 115.700 0.032 0.000 2.681 123 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 123 S C 0.613 175.227 174.600 0.022 0.000 1.209 123 S CA -0.794 57.421 58.200 0.024 0.000 0.988 123 S CB 1.119 64.331 63.200 0.020 0.000 1.006 123 S HN 0.592 nan 8.310 nan 0.000 0.558 124 K N 0.746 121.157 120.400 0.018 0.000 2.519 124 K HA -0.053 4.266 4.320 -0.001 0.000 0.196 124 K C 0.537 177.146 176.600 0.015 0.000 1.041 124 K CA 0.902 57.198 56.287 0.016 0.000 0.954 124 K CB -0.160 32.348 32.500 0.012 0.000 0.774 124 K HN 0.662 nan 8.250 nan 0.000 0.480 125 E N 0.157 120.367 120.200 0.016 0.000 2.499 125 E HA 0.047 4.397 4.350 -0.001 0.000 0.199 125 E C -0.522 176.088 176.600 0.016 0.000 1.016 125 E CA -0.291 56.118 56.400 0.014 0.000 0.933 125 E CB -0.199 29.509 29.700 0.013 0.000 1.050 125 E HN 0.075 nan 8.360 nan 0.000 0.462 126 N N 1.638 120.350 118.700 0.020 0.000 2.758 126 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 126 N C -1.326 174.198 175.510 0.023 0.000 1.076 126 N CA 0.464 53.527 53.050 0.022 0.000 0.696 126 N CB -0.972 37.526 38.487 0.018 0.000 0.979 126 N HN 0.221 nan 8.380 nan 0.000 0.550 127 N N 0.118 118.833 118.700 0.025 0.000 2.314 127 N HA 0.371 5.110 4.740 -0.001 0.000 0.294 127 N C -2.791 172.738 175.510 0.032 0.000 1.029 127 N CA -1.339 51.727 53.050 0.026 0.000 0.845 127 N CB 1.617 40.117 38.487 0.021 0.000 1.321 127 N HN -0.054 nan 8.380 nan 0.000 0.481 128 P HA 0.031 nan 4.420 nan 0.000 0.262 128 P C -0.417 176.907 177.300 0.040 0.000 1.199 128 P CA 0.169 63.296 63.100 0.045 0.000 0.763 128 P CB 0.642 32.370 31.700 0.047 0.000 0.790 129 V N 7.240 127.180 119.914 0.044 0.000 2.667 129 V HA 0.400 4.519 4.120 -0.001 0.000 0.308 129 V C -2.069 174.048 176.094 0.039 0.000 1.048 129 V CA -2.345 59.977 62.300 0.036 0.000 0.928 129 V CB 1.794 33.636 31.823 0.032 0.000 1.004 129 V HN 0.425 nan 8.190 nan 0.000 0.444 130 P HA 0.174 nan 4.420 nan 0.000 0.269 130 P C -1.006 176.313 177.300 0.032 0.000 1.209 130 P CA 0.250 63.365 63.100 0.025 0.000 0.776 130 P CB 0.737 32.444 31.700 0.012 0.000 0.876 131 V N 4.248 124.187 119.914 0.042 0.000 2.914 131 V HA 0.519 4.638 4.120 -0.001 0.000 0.314 131 V C -2.362 173.770 176.094 0.062 0.000 1.084 131 V CA -2.716 59.625 62.300 0.068 0.000 0.963 131 V CB 2.094 33.999 31.823 0.137 0.000 1.025 131 V HN 0.443 nan 8.190 nan 0.000 0.432 132 P HA 0.185 nan 4.420 nan 0.000 0.270 132 P C -1.022 176.369 177.300 0.152 0.000 1.227 132 P CA -0.134 62.960 63.100 -0.010 0.000 0.788 132 P CB 0.304 31.861 31.700 -0.239 0.000 0.926 133 R N 0.993 121.537 120.500 0.073 0.000 2.410 133 R HA 0.441 4.780 4.340 -0.001 0.000 0.288 133 R C -0.816 175.569 176.300 0.141 0.000 1.051 133 R CA -0.652 55.479 56.100 0.051 0.000 1.021 133 R CB 0.530 30.820 30.300 -0.015 0.000 1.032 133 R HN 0.289 nan 8.270 nan 0.000 0.481 134 V N 5.967 125.928 119.914 0.078 0.000 2.612 134 V HA 0.452 4.571 4.120 -0.001 0.000 0.301 134 V C -0.425 175.668 176.094 -0.002 0.000 1.046 134 V CA -0.641 61.713 62.300 0.090 0.000 0.946 134 V CB 1.515 33.333 31.823 -0.008 0.000 1.003 134 V HN 0.716 nan 8.190 nan 0.000 0.459 135 I N 7.265 127.835 120.570 0.001 0.000 2.437 135 I HA 0.395 4.564 4.170 -0.001 0.000 0.279 135 I C -2.492 173.584 176.117 -0.068 0.000 1.028 135 I CA -1.894 59.374 61.300 -0.054 0.000 1.142 135 I CB 1.825 39.806 38.000 -0.033 0.000 1.266 135 I HN 0.478 nan 8.210 nan 0.000 0.461 136 P HA 0.126 nan 4.420 nan 0.000 0.271 136 P C -0.676 176.577 177.300 -0.080 0.000 1.220 136 P CA 0.227 63.270 63.100 -0.095 0.000 0.768 136 P CB 1.268 32.887 31.700 -0.135 0.000 0.848 137 D N -0.284 120.071 120.400 -0.075 0.000 2.845 137 D HA -0.012 4.628 4.640 -0.001 0.000 0.272 137 D C 0.684 176.955 176.300 -0.049 0.000 1.275 137 D CA 1.006 54.971 54.000 -0.059 0.000 1.029 137 D CB -0.905 39.859 40.800 -0.060 0.000 1.131 137 D HN 0.385 nan 8.370 nan 0.000 0.423 138 T N -0.394 114.125 114.554 -0.058 0.000 2.734 138 T HA 0.021 4.371 4.350 -0.001 0.000 0.314 138 T C 1.114 175.799 174.700 -0.025 0.000 1.057 138 T CA -0.198 61.878 62.100 -0.040 0.000 1.047 138 T CB 0.752 69.591 68.868 -0.048 0.000 0.991 138 T HN -0.119 nan 8.240 nan 0.000 0.540 139 E N 0.156 120.349 120.200 -0.010 0.000 2.150 139 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 139 E C 2.006 178.610 176.600 0.008 0.000 0.985 139 E CA 1.032 57.434 56.400 0.002 0.000 0.814 139 E CB -0.239 29.465 29.700 0.007 0.000 0.752 139 E HN 0.874 nan 8.360 nan 0.000 0.466 140 E N 0.856 121.057 120.200 0.002 0.000 2.077 140 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 140 E C 1.788 178.391 176.600 0.006 0.000 0.989 140 E CA 0.931 57.334 56.400 0.006 0.000 0.800 140 E CB 0.155 29.863 29.700 0.014 0.000 0.746 140 E HN 0.310 nan 8.360 nan 0.000 0.452 141 E N 0.374 120.566 120.200 -0.012 0.000 2.072 141 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 141 E C 2.116 178.759 176.600 0.072 0.000 0.985 141 E CA 0.874 57.279 56.400 0.008 0.000 0.801 141 E CB 0.007 29.652 29.700 -0.092 0.000 0.750 141 E HN 0.140 nan 8.360 nan 0.000 0.452 142 K N 0.638 121.063 120.400 0.042 0.000 2.097 142 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 142 K C 2.185 178.859 176.600 0.123 0.000 1.049 142 K CA 1.237 57.568 56.287 0.073 0.000 0.933 142 K CB -0.005 32.515 32.500 0.033 0.000 0.717 142 K HN -0.051 nan 8.250 nan 0.000 0.442 143 E N 0.940 121.186 120.200 0.076 0.000 2.028 143 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 143 E C 1.916 178.563 176.600 0.078 0.000 0.988 143 E CA 1.564 58.004 56.400 0.066 0.000 0.799 143 E CB -0.268 29.453 29.700 0.035 0.000 0.755 143 E HN 0.008 nan 8.360 nan 0.000 0.447 144 S N -0.614 115.117 115.700 0.053 0.000 2.387 144 S HA -0.225 4.244 4.470 -0.001 0.000 0.230 144 S C 1.728 176.443 174.600 0.192 0.000 1.035 144 S CA 1.452 59.677 58.200 0.042 0.000 1.014 144 S CB -0.594 62.511 63.200 -0.159 0.000 0.836 144 S HN 0.521 nan 8.310 nan 0.000 0.466 145 H N 1.305 120.454 119.070 0.130 0.000 2.319 145 H HA -0.000 4.555 4.556 -0.001 0.000 0.299 145 H C 2.237 177.637 175.328 0.121 0.000 1.092 145 H CA 1.896 58.045 56.048 0.169 0.000 1.302 145 H CB -0.059 29.791 29.762 0.148 0.000 1.373 145 H HN 0.221 nan 8.280 nan 0.000 0.497 146 R N -0.107 120.434 120.500 0.067 0.000 2.083 146 R HA -0.088 4.252 4.340 -0.001 0.000 0.237 146 R C 2.583 178.823 176.300 -0.100 0.000 1.137 146 R CA 1.823 57.910 56.100 -0.022 0.000 0.951 146 R CB -0.309 30.018 30.300 0.045 0.000 0.851 146 R HN 0.394 nan 8.270 nan 0.000 0.434 147 I N 0.467 121.005 120.570 -0.053 0.000 2.264 147 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 147 I C 2.511 178.418 176.117 -0.350 0.000 1.111 147 I CA 1.284 62.522 61.300 -0.102 0.000 1.382 147 I CB -0.460 37.580 38.000 0.068 0.000 1.060 147 I HN 0.249 nan 8.210 nan 0.000 0.418 148 A N 0.511 123.099 122.820 -0.386 0.000 1.898 148 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 148 A C 2.444 179.629 177.584 -0.665 0.000 1.181 148 A CA 1.408 53.054 52.037 -0.651 0.000 0.620 148 A CB -0.900 17.951 19.000 -0.248 0.000 0.819 148 A HN 0.217 nan 8.150 nan 0.000 0.442 149 V N 0.265 119.895 119.914 -0.473 0.000 2.324 149 V HA -0.298 3.821 4.120 -0.001 0.000 0.250 149 V C 2.585 178.487 176.094 -0.320 0.000 1.060 149 V CA 2.111 64.200 62.300 -0.351 0.000 1.042 149 V CB -0.776 30.955 31.823 -0.153 0.000 0.650 149 V HN 0.574 nan 8.190 nan 0.000 0.450 150 L N -0.411 120.648 121.223 -0.273 0.000 2.017 150 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 150 L C 2.747 179.453 176.870 -0.273 0.000 1.073 150 L CA 2.068 56.780 54.840 -0.214 0.000 0.745 150 L CB -0.665 41.295 42.059 -0.164 0.000 0.894 150 L HN 0.303 nan 8.230 nan 0.000 0.432 151 R N 0.598 120.859 120.500 -0.399 0.000 2.091 151 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 151 R C 2.250 178.314 176.300 -0.394 0.000 1.136 151 R CA 1.697 57.550 56.100 -0.412 0.000 0.959 151 R CB -0.297 29.636 30.300 -0.612 0.000 0.856 151 R HN 0.329 nan 8.270 nan 0.000 0.437 152 A N 0.892 123.374 122.820 -0.564 0.000 1.930 152 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 152 A C 1.875 179.304 177.584 -0.259 0.000 1.175 152 A CA 1.455 53.150 52.037 -0.570 0.000 0.627 152 A CB -0.401 17.915 19.000 -1.141 0.000 0.815 152 A HN 0.551 nan 8.150 nan 0.000 0.443 153 E N -0.584 119.501 120.200 -0.192 0.000 2.267 153 E HA -0.188 4.162 4.350 -0.001 0.000 0.197 153 E C 1.463 178.104 176.600 0.068 0.000 0.998 153 E CA 1.135 57.504 56.400 -0.051 0.000 0.830 153 E CB -0.033 29.636 29.700 -0.051 0.000 0.751 153 E HN 0.698 nan 8.360 nan 0.000 0.491 154 Q N -0.665 119.130 119.800 -0.008 0.000 2.171 154 Q HA 0.060 4.400 4.340 -0.001 0.000 0.218 154 Q C 1.526 177.472 176.000 -0.089 0.000 0.822 154 Q CA -0.184 55.601 55.803 -0.030 0.000 0.987 154 Q CB 0.679 29.353 28.738 -0.106 0.000 1.144 154 Q HN 0.184 nan 8.270 nan 0.000 0.494 155 R N 0.553 121.041 120.500 -0.020 0.000 2.120 155 R HA -0.167 4.172 4.340 -0.001 0.000 0.234 155 R C 2.006 178.295 176.300 -0.018 0.000 1.123 155 R CA 1.950 58.021 56.100 -0.048 0.000 0.975 155 R CB -0.726 29.534 30.300 -0.068 0.000 0.866 155 R HN 0.317 nan 8.270 nan 0.000 0.446 156 H N 0.737 119.774 119.070 -0.055 0.000 2.423 156 H HA 0.004 4.559 4.556 -0.001 0.000 0.297 156 H C 1.831 177.139 175.328 -0.033 0.000 1.075 156 H CA 1.407 57.435 56.048 -0.034 0.000 1.342 156 H CB -0.358 29.390 29.762 -0.023 0.000 1.395 156 H HN 0.332 nan 8.280 nan 0.000 0.530 157 I N 1.033 121.165 120.570 -0.730 0.000 2.193 157 I HA -0.173 3.996 4.170 -0.001 0.000 0.240 157 I C 2.945 178.927 176.117 -0.225 0.000 1.084 157 I CA 0.861 61.871 61.300 -0.483 0.000 1.365 157 I CB -0.220 37.487 38.000 -0.488 0.000 1.064 157 I HN 0.102 nan 8.210 nan 0.000 0.410 158 R N 0.855 121.244 120.500 -0.185 0.000 2.103 158 R HA -0.237 4.102 4.340 -0.001 0.000 0.242 158 R C 2.331 178.585 176.300 -0.077 0.000 1.142 158 R CA 1.622 57.657 56.100 -0.108 0.000 0.960 158 R CB -0.366 29.882 30.300 -0.088 0.000 0.858 158 R HN 0.291 nan 8.270 nan 0.000 0.439 159 K N 0.511 120.870 120.400 -0.069 0.000 2.057 159 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 159 K C 2.053 178.632 176.600 -0.036 0.000 1.049 159 K CA 1.316 57.579 56.287 -0.040 0.000 0.931 159 K CB -0.067 32.422 32.500 -0.019 0.000 0.714 159 K HN 0.179 nan 8.250 nan 0.000 0.440 160 A N 0.761 123.553 122.820 -0.047 0.000 1.972 160 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 160 A C 1.909 179.471 177.584 -0.037 0.000 1.169 160 A CA 1.718 53.735 52.037 -0.035 0.000 0.635 160 A CB -0.408 18.567 19.000 -0.041 0.000 0.810 160 A HN 0.399 nan 8.150 nan 0.000 0.446 161 E N 0.136 120.305 120.200 -0.052 0.000 2.072 161 E HA -0.064 4.286 4.350 -0.001 0.000 0.190 161 E C 2.256 178.838 176.600 -0.029 0.000 0.982 161 E CA 1.419 57.794 56.400 -0.043 0.000 0.803 161 E CB -0.190 29.477 29.700 -0.054 0.000 0.755 161 E HN 0.512 nan 8.360 nan 0.000 0.453 162 S N 0.283 115.965 115.700 -0.030 0.000 2.368 162 S HA -0.114 4.356 4.470 -0.001 0.000 0.224 162 S C 1.764 176.351 174.600 -0.021 0.000 1.029 162 S CA 1.131 59.317 58.200 -0.024 0.000 0.988 162 S CB -0.163 63.020 63.200 -0.027 0.000 0.838 162 S HN 0.211 nan 8.310 nan 0.000 0.462 163 K N 1.120 121.508 120.400 -0.020 0.000 2.097 163 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 163 K C 2.256 178.852 176.600 -0.006 0.000 1.049 163 K CA 0.944 57.223 56.287 -0.014 0.000 0.933 163 K CB -0.090 32.405 32.500 -0.009 0.000 0.717 163 K HN 0.199 nan 8.250 nan 0.000 0.442 164 K N 0.867 121.262 120.400 -0.007 0.000 2.057 164 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 164 K C 1.970 178.572 176.600 0.004 0.000 1.050 164 K CA 1.006 57.293 56.287 -0.001 0.000 0.935 164 K CB 0.062 32.559 32.500 -0.005 0.000 0.715 164 K HN -0.078 nan 8.250 nan 0.000 0.439 165 V N 1.458 121.372 119.914 -0.001 0.000 2.287 165 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 165 V C 2.420 178.520 176.094 0.011 0.000 1.053 165 V CA 2.094 64.397 62.300 0.005 0.000 1.027 165 V CB -0.752 31.071 31.823 -0.001 0.000 0.646 165 V HN 0.473 nan 8.190 nan 0.000 0.447 166 A N -0.911 121.909 122.820 -0.001 0.000 1.978 166 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 166 A C 2.378 179.985 177.584 0.038 0.000 1.170 166 A CA 2.520 54.553 52.037 -0.006 0.000 0.636 166 A CB -0.911 18.067 19.000 -0.037 0.000 0.810 166 A HN 0.506 nan 8.150 nan 0.000 0.448 167 T N 0.568 115.143 114.554 0.036 0.000 2.674 167 T HA -0.134 4.216 4.350 -0.001 0.000 0.265 167 T C 1.566 176.304 174.700 0.064 0.000 1.039 167 T CA 1.773 63.904 62.100 0.052 0.000 1.150 167 T CB -0.474 68.413 68.868 0.031 0.000 0.864 167 T HN 0.640 nan 8.240 nan 0.000 0.427 168 L N -0.148 121.103 121.223 0.047 0.000 2.675 168 L HA 0.414 4.754 4.340 -0.001 0.000 0.239 168 L C 0.157 177.064 176.870 0.062 0.000 1.151 168 L CA 0.640 55.507 54.840 0.045 0.000 0.905 168 L CB -0.806 41.270 42.059 0.028 0.000 1.057 168 L HN 0.097 nan 8.230 nan 0.000 0.435 169 L N 0.277 121.558 121.223 0.097 0.000 2.295 169 L HA 0.432 4.771 4.340 -0.001 0.000 0.285 169 L C 0.329 177.334 176.870 0.225 0.000 1.035 169 L CA -0.282 54.640 54.840 0.137 0.000 0.806 169 L CB 1.678 43.812 42.059 0.126 0.000 1.214 169 L HN 0.116 nan 8.230 nan 0.000 0.426 170 T N 3.930 118.576 114.554 0.155 0.000 2.767 170 T HA 0.625 4.974 4.350 -0.001 0.000 0.284 170 T C -0.552 174.234 174.700 0.144 0.000 0.973 170 T CA -0.370 61.771 62.100 0.069 0.000 0.996 170 T CB 0.144 69.004 68.868 -0.014 0.000 0.927 170 T HN 0.366 nan 8.240 nan 0.000 0.456 171 F N 0.000 119.949 119.950 -0.001 0.000 2.286 171 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 171 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 171 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574