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 1uma_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 38.006 38.000 0.011 0.000 1.214 17 V N 5.957 125.905 119.914 0.057 0.000 2.370 17 V HA 0.445 4.511 4.120 -0.089 0.000 0.279 17 V C 0.678 176.808 176.094 0.060 0.000 1.029 17 V CA -0.230 62.104 62.300 0.057 0.000 0.870 17 V CB 1.103 32.969 31.823 0.072 0.000 0.984 17 V HN 0.862 nan 8.190 nan 0.000 0.451 18 E N 1.970 122.196 120.200 0.044 0.000 2.553 18 E HA -0.163 4.133 4.350 -0.089 0.000 0.264 18 E C 0.529 177.154 176.600 0.043 0.000 1.068 18 E CA 0.907 57.331 56.400 0.041 0.000 0.774 18 E CB -1.216 28.514 29.700 0.050 0.000 1.349 18 E HN 0.960 nan 8.360 nan 0.000 0.404 19 G N -0.240 108.577 108.800 0.029 0.000 2.736 19 G HA2 0.723 4.629 3.960 -0.089 0.000 0.229 19 G HA3 0.723 4.629 3.960 -0.089 0.000 0.229 19 G C -0.087 174.816 174.900 0.005 0.000 1.380 19 G CA 0.377 45.490 45.100 0.022 0.000 1.040 19 G HN 0.226 nan 8.290 nan 0.000 0.568 20 S N -1.167 114.529 115.700 -0.008 0.000 2.685 20 S HA 0.521 4.938 4.470 -0.089 0.000 0.282 20 S C -1.778 172.806 174.600 -0.027 0.000 1.159 20 S CA -0.885 57.308 58.200 -0.011 0.000 0.833 20 S CB 1.834 65.033 63.200 -0.003 0.000 1.151 20 S HN 0.385 nan 8.310 nan 0.000 0.485 21 D N 1.502 121.893 120.400 -0.016 0.000 2.424 21 D HA 0.537 5.123 4.640 -0.089 0.000 0.244 21 D C 0.421 176.722 176.300 0.002 0.000 1.134 21 D CA 0.255 54.248 54.000 -0.012 0.000 0.881 21 D CB 0.822 41.635 40.800 0.023 0.000 1.191 21 D HN 0.783 nan 8.370 nan 0.000 0.445 22 A N 2.784 125.604 122.820 -0.000 0.000 2.346 22 A HA 0.240 4.506 4.320 -0.089 0.000 0.252 22 A C 0.499 178.123 177.584 0.068 0.000 1.089 22 A CA -0.355 51.681 52.037 -0.002 0.000 0.797 22 A CB 0.355 19.331 19.000 -0.040 0.000 1.047 22 A HN 0.559 nan 8.150 nan 0.000 0.494 23 E N 0.060 120.248 120.200 -0.020 0.000 2.314 23 E HA 0.314 4.611 4.350 -0.089 0.000 0.262 23 E C -0.387 176.126 176.600 -0.145 0.000 1.093 23 E CA -0.774 55.587 56.400 -0.064 0.000 0.908 23 E CB 0.692 30.349 29.700 -0.073 0.000 1.091 23 E HN 0.440 nan 8.360 nan 0.000 0.425 24 I N 1.505 121.934 120.570 -0.236 0.000 2.752 24 I HA -0.013 4.104 4.170 -0.089 0.000 0.287 24 I C 1.535 177.573 176.117 -0.132 0.000 1.188 24 I CA 0.919 62.049 61.300 -0.283 0.000 1.427 24 I CB -0.277 37.578 38.000 -0.240 0.000 1.365 24 I HN 0.917 nan 8.210 nan 0.000 0.585 25 G N 5.273 114.029 108.800 -0.073 0.000 2.187 25 G HA2 -0.350 3.556 3.960 -0.089 0.000 0.261 25 G HA3 -0.350 3.556 3.960 -0.089 0.000 0.261 25 G C 1.020 175.762 174.900 -0.263 0.000 1.000 25 G CA 0.749 45.779 45.100 -0.116 0.000 0.718 25 G HN 0.652 nan 8.290 nan 0.000 0.519 26 M N -0.131 119.307 119.600 -0.269 0.000 2.319 26 M HA 0.112 4.538 4.480 -0.089 0.000 0.265 26 M C 0.722 176.641 176.300 -0.636 0.000 1.068 26 M CA 1.770 56.854 55.300 -0.360 0.000 1.118 26 M CB 0.229 32.680 32.600 -0.249 0.000 1.395 26 M HN 0.197 nan 8.290 nan 0.000 0.435 27 S N 0.797 116.068 115.700 -0.715 0.000 2.235 27 S HA 0.277 4.694 4.470 -0.089 0.000 0.152 27 S C -2.051 171.874 174.600 -1.124 0.000 1.649 27 S CA -0.957 56.526 58.200 -1.194 0.000 1.277 27 S CB 0.779 63.541 63.200 -0.730 0.000 1.299 27 S HN 0.264 nan 8.310 nan 0.000 0.388 28 P HA -0.022 nan 4.420 nan 0.000 0.236 28 P C 0.376 177.472 177.300 -0.340 0.000 1.172 28 P CA 0.554 63.333 63.100 -0.535 0.000 0.759 28 P CB -0.367 31.119 31.700 -0.357 0.000 0.843 29 W N -1.155 120.126 121.300 -0.031 0.000 3.278 29 W HA 0.428 5.040 4.660 -0.081 0.000 0.308 29 W C 0.573 177.115 176.519 0.038 0.000 1.253 29 W CA -0.657 56.685 57.345 -0.006 0.000 1.759 29 W CB -1.345 28.101 29.460 -0.024 0.000 1.093 29 W HN -0.155 nan 8.180 nan 0.000 0.648 30 Q N 2.368 122.179 119.800 0.017 0.000 2.289 30 Q HA 0.292 4.578 4.340 -0.089 0.000 0.273 30 Q C -0.682 175.457 176.000 0.232 0.000 1.029 30 Q CA 0.276 56.152 55.803 0.121 0.000 0.896 30 Q CB 0.871 29.556 28.738 -0.089 0.000 1.182 30 Q HN 0.121 nan 8.270 nan 0.000 0.385 31 V N 5.618 125.705 119.914 0.289 0.000 2.715 31 V HA 0.455 4.522 4.120 -0.089 0.000 0.310 31 V C -0.295 176.022 176.094 0.371 0.000 1.054 31 V CA -0.910 61.567 62.300 0.294 0.000 0.928 31 V CB 1.892 33.855 31.823 0.233 0.000 1.007 31 V HN 0.949 nan 8.190 nan 0.000 0.437 32 M N 4.558 124.317 119.600 0.265 0.000 2.167 32 M HA 0.537 4.963 4.480 -0.089 0.000 0.333 32 M C -1.497 174.903 176.300 0.167 0.000 1.030 32 M CA -0.590 54.826 55.300 0.193 0.000 0.963 32 M CB 1.085 33.580 32.600 -0.175 0.000 1.589 32 M HN 0.579 nan 8.290 nan 0.000 0.431 33 L N 5.811 127.146 121.223 0.187 0.000 2.278 33 L HA 0.372 4.658 4.340 -0.089 0.000 0.287 33 L C -1.354 175.627 176.870 0.184 0.000 1.072 33 L CA -0.137 54.799 54.840 0.159 0.000 0.819 33 L CB 0.513 42.645 42.059 0.121 0.000 1.176 33 L HN 0.659 nan 8.230 nan 0.000 0.435 34 F N 4.894 124.845 119.950 0.002 0.000 2.493 34 F HA 0.484 4.971 4.527 -0.068 0.000 0.329 34 F C 0.370 176.162 175.800 -0.012 0.000 1.126 34 F CA -0.630 57.359 58.000 -0.019 0.000 0.937 34 F CB 1.116 40.089 39.000 -0.045 0.000 1.146 34 F HN 0.393 nan 8.300 nan 0.000 0.442 35 R N 2.064 122.172 120.500 -0.653 0.000 2.697 35 R HA 0.339 4.626 4.340 -0.089 0.000 0.262 35 R C -0.427 175.543 176.300 -0.549 0.000 1.255 35 R CA -0.460 55.353 56.100 -0.479 0.000 1.136 35 R CB 0.946 31.030 30.300 -0.360 0.000 1.169 35 R HN 0.649 nan 8.270 nan 0.000 0.594 36 S N 1.565 117.195 115.700 -0.117 0.000 2.448 36 S HA 0.242 4.659 4.470 -0.089 0.000 0.279 36 S C -1.996 172.553 174.600 -0.086 0.000 1.195 36 S CA -1.524 56.622 58.200 -0.090 0.000 1.051 36 S CB 0.606 63.776 63.200 -0.050 0.000 0.948 36 S HN 0.356 nan 8.310 nan 0.000 0.493 37 P HA 0.068 nan 4.420 nan 0.000 0.269 37 P C -0.833 176.363 177.300 -0.175 0.000 1.217 37 P CA -0.231 62.813 63.100 -0.093 0.000 0.783 37 P CB 0.348 32.005 31.700 -0.072 0.000 0.898 38 Q N 1.214 120.917 119.800 -0.162 0.000 2.323 38 Q HA 0.192 4.478 4.340 -0.089 0.000 0.257 38 Q C 0.097 175.853 176.000 -0.407 0.000 1.022 38 Q CA 0.161 55.770 55.803 -0.323 0.000 0.919 38 Q CB 0.400 29.162 28.738 0.041 0.000 1.220 38 Q HN 0.497 nan 8.270 nan 0.000 0.427 39 E N 1.710 121.440 120.200 -0.782 0.000 2.407 39 E HA 0.350 4.646 4.350 -0.089 0.000 0.279 39 E C -1.444 174.903 176.600 -0.420 0.000 1.012 39 E CA -1.071 55.082 56.400 -0.412 0.000 0.800 39 E CB 0.898 30.487 29.700 -0.185 0.000 1.276 39 E HN 0.260 nan 8.360 nan 0.000 0.452 40 L N 2.211 123.400 121.223 -0.056 0.000 2.361 40 L HA 0.130 4.417 4.340 -0.089 0.000 0.278 40 L C -0.304 176.584 176.870 0.029 0.000 1.113 40 L CA -0.183 54.699 54.840 0.071 0.000 0.849 40 L CB 0.617 42.746 42.059 0.116 0.000 1.155 40 L HN 0.741 nan 8.230 nan 0.000 0.452 41 L N 4.675 125.918 121.223 0.033 0.000 2.200 41 L HA 0.276 4.563 4.340 -0.089 0.000 0.200 41 L C 0.485 177.404 176.870 0.081 0.000 1.072 41 L CA 0.711 55.572 54.840 0.034 0.000 0.787 41 L CB -0.264 41.800 42.059 0.010 0.000 0.957 41 L HN 0.801 nan 8.230 nan 0.000 0.459 42 c N -3.420 115.249 118.600 0.115 0.000 3.167 42 c HA 0.569 5.085 4.570 -0.089 0.000 0.348 42 c C 0.381 174.587 174.090 0.193 0.000 1.394 42 c CA -0.941 55.469 56.329 0.135 0.000 1.204 42 c CB 0.740 43.293 42.510 0.072 0.000 1.467 42 c HN 0.443 nan 8.230 nan 0.000 0.446 43 G N 0.026 108.948 108.800 0.203 0.000 2.535 43 G HA2 0.905 4.811 3.960 -0.089 0.000 0.303 43 G HA3 0.905 4.811 3.960 -0.089 0.000 0.303 43 G C -0.589 174.431 174.900 0.201 0.000 1.237 43 G CA 0.447 45.696 45.100 0.249 0.000 0.986 43 G HN 1.812 nan 8.290 nan 0.000 0.494 44 A N -1.081 121.872 122.820 0.222 0.000 2.511 44 A HA 0.826 5.092 4.320 -0.089 0.000 0.293 44 A C -0.493 177.230 177.584 0.232 0.000 1.098 44 A CA 0.183 52.343 52.037 0.205 0.000 0.643 44 A CB 0.961 20.075 19.000 0.189 0.000 1.302 44 A HN 2.166 nan 8.150 nan 0.000 0.446 45 S N -0.232 115.605 115.700 0.228 0.000 2.540 45 S HA 0.689 5.105 4.470 -0.089 0.000 0.275 45 S C -1.112 173.628 174.600 0.233 0.000 1.123 45 S CA -0.617 57.733 58.200 0.252 0.000 0.907 45 S CB 1.469 64.807 63.200 0.229 0.000 1.081 45 S HN 1.229 nan 8.310 nan 0.000 0.476 46 L N 4.012 125.385 121.223 0.250 0.000 2.260 46 L HA 0.462 4.748 4.340 -0.089 0.000 0.289 46 L C 0.634 177.604 176.870 0.166 0.000 1.057 46 L CA -0.609 54.360 54.840 0.216 0.000 0.811 46 L CB 0.821 43.002 42.059 0.203 0.000 1.184 46 L HN 0.978 nan 8.230 nan 0.000 0.429 47 I N 1.008 121.680 120.570 0.170 0.000 3.941 47 I HA 0.218 4.334 4.170 -0.089 0.000 0.321 47 I C 0.590 176.779 176.117 0.120 0.000 1.284 47 I CA -0.027 61.340 61.300 0.112 0.000 1.226 47 I CB 0.492 38.554 38.000 0.103 0.000 1.045 47 I HN 0.553 nan 8.210 nan 0.000 0.420 48 S N 0.449 116.272 115.700 0.206 0.000 2.694 48 S HA 0.148 4.564 4.470 -0.089 0.000 0.273 48 S C 0.023 174.855 174.600 0.387 0.000 1.180 48 S CA 0.001 58.361 58.200 0.267 0.000 0.864 48 S CB 0.700 64.074 63.200 0.289 0.000 1.198 48 S HN 0.284 nan 8.310 nan 0.000 0.499 49 D N 0.026 120.691 120.400 0.441 0.000 2.350 49 D HA 0.010 4.596 4.640 -0.089 0.000 0.216 49 D C 1.155 177.558 176.300 0.171 0.000 0.968 49 D CA 0.612 54.812 54.000 0.333 0.000 0.894 49 D CB -0.083 40.698 40.800 -0.032 0.000 0.909 49 D HN 0.337 nan 8.370 nan 0.000 0.520 50 R N -1.363 119.228 120.500 0.151 0.000 2.509 50 R HA 0.189 4.476 4.340 -0.089 0.000 0.297 50 R C -0.884 175.300 176.300 -0.193 0.000 0.951 50 R CA -0.203 55.863 56.100 -0.058 0.000 1.103 50 R CB 0.298 30.497 30.300 -0.168 0.000 1.283 50 R HN 0.103 nan 8.270 nan 0.000 0.534 51 W N -0.113 121.251 121.300 0.106 0.000 2.785 51 W HA 0.518 5.125 4.660 -0.089 0.000 0.333 51 W C -0.424 176.162 176.519 0.112 0.000 1.062 51 W CA -0.679 56.725 57.345 0.098 0.000 1.233 51 W CB 1.716 31.216 29.460 0.067 0.000 1.413 51 W HN -0.423 nan 8.180 nan 0.000 0.489 52 V N 4.334 124.473 119.914 0.375 0.000 2.680 52 V HA 0.505 4.572 4.120 -0.089 0.000 0.309 52 V C -1.011 175.261 176.094 0.297 0.000 1.052 52 V CA -1.095 61.376 62.300 0.284 0.000 0.908 52 V CB 1.849 33.800 31.823 0.213 0.000 1.001 52 V HN 0.359 nan 8.190 nan 0.000 0.431 53 L N 3.928 125.301 121.223 0.250 0.000 2.329 53 L HA 0.887 5.173 4.340 -0.089 0.000 0.279 53 L C -0.153 176.843 176.870 0.209 0.000 1.014 53 L CA 0.817 55.801 54.840 0.239 0.000 0.814 53 L CB 1.952 44.138 42.059 0.213 0.000 1.257 53 L HN 0.837 nan 8.230 nan 0.000 0.424 54 T N 2.676 117.347 114.554 0.195 0.000 2.671 54 T HA 0.803 5.100 4.350 -0.089 0.000 0.300 54 T C -1.460 173.296 174.700 0.092 0.000 1.238 54 T CA -0.045 62.136 62.100 0.136 0.000 1.020 54 T CB 1.230 70.163 68.868 0.108 0.000 1.503 54 T HN 0.847 nan 8.240 nan 0.000 0.497 55 A N 0.767 123.588 122.820 0.002 0.000 2.301 55 A HA 0.710 4.976 4.320 -0.089 0.000 0.298 55 A C 1.512 178.978 177.584 -0.198 0.000 1.185 55 A CA 0.275 52.265 52.037 -0.079 0.000 0.830 55 A CB 0.273 19.180 19.000 -0.156 0.000 1.112 55 A HN 1.200 nan 8.150 nan 0.000 0.508 56 A N 1.639 124.296 122.820 -0.272 0.000 1.948 56 A HA -0.236 4.031 4.320 -0.089 0.000 0.220 56 A C 1.850 179.205 177.584 -0.382 0.000 1.177 56 A CA 2.050 53.799 52.037 -0.480 0.000 0.636 56 A CB -1.105 17.214 19.000 -1.135 0.000 0.815 56 A HN 1.139 nan 8.150 nan 0.000 0.449 57 H N -1.850 117.085 119.070 -0.226 0.000 2.521 57 H HA -0.080 4.422 4.556 -0.089 0.000 0.286 57 H C 1.857 177.215 175.328 0.049 0.000 1.034 57 H CA 1.373 57.452 56.048 0.051 0.000 1.278 57 H CB -0.759 29.124 29.762 0.203 0.000 1.386 57 H HN 0.427 nan 8.280 nan 0.000 0.567 58 c N 1.224 119.576 118.600 -0.414 0.000 2.432 58 c HA 0.153 4.669 4.570 -0.089 0.000 0.280 58 c C 1.561 175.614 174.090 -0.061 0.000 1.353 58 c CA -0.035 56.167 56.329 -0.212 0.000 1.766 58 c CB -0.759 41.636 42.510 -0.191 0.000 1.924 58 c HN 0.349 nan 8.230 nan 0.000 0.509 59 L N -0.668 120.523 121.223 -0.054 0.000 2.365 59 L HA 0.403 4.690 4.340 -0.089 0.000 0.267 59 L C 0.360 177.230 176.870 -0.001 0.000 1.033 59 L CA -0.124 54.705 54.840 -0.018 0.000 0.802 59 L CB 0.714 42.766 42.059 -0.013 0.000 1.267 59 L HN -0.130 nan 8.230 nan 0.000 0.457 60 T N -0.754 113.782 114.554 -0.030 0.000 2.944 60 T HA 0.142 4.438 4.350 -0.089 0.000 0.284 60 T C 0.886 175.567 174.700 -0.032 0.000 1.010 60 T CA -0.628 61.452 62.100 -0.034 0.000 1.025 60 T CB 1.408 70.254 68.868 -0.036 0.000 1.079 60 T HN 0.585 nan 8.240 nan 0.000 0.516 61 E N 1.955 122.130 120.200 -0.040 0.000 2.086 61 E HA -0.234 4.063 4.350 -0.089 0.000 0.205 61 E C 1.314 177.898 176.600 -0.027 0.000 1.027 61 E CA 1.491 57.868 56.400 -0.039 0.000 0.830 61 E CB -0.386 29.279 29.700 -0.057 0.000 0.751 61 E HN 0.455 nan 8.360 nan 0.000 0.456 62 N N 1.080 119.762 118.700 -0.030 0.000 2.550 62 N HA -0.072 4.614 4.740 -0.089 0.000 0.186 62 N C 0.808 176.305 175.510 -0.021 0.000 1.110 62 N CA 0.674 53.710 53.050 -0.024 0.000 0.912 62 N CB -0.043 38.428 38.487 -0.025 0.000 0.968 62 N HN 0.196 nan 8.380 nan 0.000 0.448 63 D N -0.184 120.202 120.400 -0.024 0.000 2.354 63 D HA 0.140 4.726 4.640 -0.089 0.000 0.209 63 D C 0.362 176.645 176.300 -0.028 0.000 1.015 63 D CA 0.305 54.287 54.000 -0.030 0.000 0.867 63 D CB 0.733 41.512 40.800 -0.035 0.000 0.933 63 D HN 0.215 nan 8.370 nan 0.000 0.520 64 L N -0.115 121.102 121.223 -0.010 0.000 2.301 64 L HA 0.508 4.795 4.340 -0.089 0.000 0.264 64 L C -0.877 176.019 176.870 0.044 0.000 1.016 64 L CA -1.020 53.826 54.840 0.011 0.000 0.821 64 L CB 1.900 43.970 42.059 0.019 0.000 1.346 64 L HN -0.307 nan 8.230 nan 0.000 0.429 65 L N 0.887 122.165 121.223 0.093 0.000 2.401 65 L HA 0.632 4.918 4.340 -0.089 0.000 0.266 65 L C -0.726 176.230 176.870 0.143 0.000 0.991 65 L CA -0.400 54.517 54.840 0.129 0.000 0.818 65 L CB 2.291 44.480 42.059 0.215 0.000 1.321 65 L HN 0.201 nan 8.230 nan 0.000 0.413 66 V N 4.056 124.033 119.914 0.105 0.000 2.398 66 V HA 0.572 4.638 4.120 -0.089 0.000 0.286 66 V C -0.311 175.830 176.094 0.079 0.000 1.026 66 V CA -0.652 61.711 62.300 0.105 0.000 0.868 66 V CB 1.710 33.589 31.823 0.094 0.000 0.982 66 V HN 0.641 nan 8.190 nan 0.000 0.443 67 R N 5.919 126.455 120.500 0.060 0.000 2.393 67 R HA 0.705 4.991 4.340 -0.089 0.000 0.315 67 R C -1.156 175.172 176.300 0.047 0.000 0.952 67 R CA -0.466 55.636 56.100 0.005 0.000 0.842 67 R CB 1.883 32.109 30.300 -0.123 0.000 1.163 67 R HN 0.570 nan 8.270 nan 0.000 0.450 68 I N 0.585 121.195 120.570 0.066 0.000 2.603 68 I HA 0.441 4.558 4.170 -0.089 0.000 0.300 68 I C 0.983 177.156 176.117 0.093 0.000 1.017 68 I CA -0.616 60.750 61.300 0.110 0.000 1.098 68 I CB 2.123 40.201 38.000 0.131 0.000 1.279 68 I HN 0.888 nan 8.210 nan 0.000 0.437 69 G N 3.134 112.008 108.800 0.123 0.000 2.136 69 G HA2 -0.221 3.686 3.960 -0.089 0.000 0.242 69 G HA3 -0.221 3.686 3.960 -0.089 0.000 0.242 69 G C 0.117 175.063 174.900 0.077 0.000 0.989 69 G CA -0.282 44.888 45.100 0.118 0.000 0.682 69 G HN 0.599 nan 8.290 nan 0.000 0.522 70 K N -1.240 119.239 120.400 0.131 0.000 2.138 70 K HA 0.557 4.824 4.320 -0.089 0.000 0.251 70 K C 0.804 177.608 176.600 0.341 0.000 1.015 70 K CA -0.110 56.257 56.287 0.134 0.000 0.917 70 K CB 0.996 33.478 32.500 -0.029 0.000 1.021 70 K HN 0.334 nan 8.250 nan 0.000 0.485 71 H N -0.439 118.718 119.070 0.146 0.000 1.920 71 H HA 0.100 4.590 4.556 -0.110 0.000 0.186 71 H C 0.061 175.571 175.328 0.305 0.000 0.924 71 H CA 0.278 56.443 56.048 0.194 0.000 1.039 71 H CB 0.198 29.971 29.762 0.018 0.000 1.126 71 H HN 0.480 nan 8.280 nan 0.000 0.379 72 S N 0.890 116.601 115.700 0.020 0.000 2.549 72 S HA 0.065 4.482 4.470 -0.089 0.000 0.283 72 S C 1.505 176.008 174.600 -0.162 0.000 1.320 72 S CA -0.090 58.074 58.200 -0.060 0.000 1.058 72 S CB 0.782 63.946 63.200 -0.062 0.000 0.882 72 S HN 0.553 nan 8.310 nan 0.000 0.498 73 R N 2.157 122.550 120.500 -0.178 0.000 2.066 73 R HA -0.074 4.213 4.340 -0.089 0.000 0.232 73 R C 1.978 178.062 176.300 -0.359 0.000 1.131 73 R CA 2.151 57.967 56.100 -0.474 0.000 0.955 73 R CB -0.784 29.421 30.300 -0.160 0.000 0.851 73 R HN 0.846 nan 8.270 nan 0.000 0.432 74 T N -2.297 112.147 114.554 -0.183 0.000 3.037 74 T HA 0.234 4.531 4.350 -0.089 0.000 0.251 74 T C 0.614 175.244 174.700 -0.116 0.000 1.079 74 T CA -0.375 61.649 62.100 -0.127 0.000 1.067 74 T CB 0.104 68.939 68.868 -0.054 0.000 0.948 74 T HN 0.019 nan 8.240 nan 0.000 0.496 75 R N 0.908 121.339 120.500 -0.116 0.000 2.539 75 R HA 0.508 4.794 4.340 -0.089 0.000 0.275 75 R C -0.130 176.116 176.300 -0.090 0.000 1.077 75 R CA -0.622 55.430 56.100 -0.080 0.000 1.097 75 R CB 0.135 30.395 30.300 -0.068 0.000 1.018 75 R HN 0.414 nan 8.270 nan 0.000 0.483 76 Y N 1.131 121.343 120.300 -0.146 0.000 2.616 76 Y HA 0.532 5.049 4.550 -0.055 0.000 0.389 76 Y C -0.354 175.472 175.900 -0.123 0.000 1.342 76 Y CA -0.850 57.154 58.100 -0.160 0.000 1.625 76 Y CB 0.795 39.172 38.460 -0.139 0.000 1.685 76 Y HN 0.460 nan 8.280 nan 0.000 0.650 77 R N 0.879 120.989 120.500 -0.649 0.000 2.563 77 R HA 0.223 4.509 4.340 -0.089 0.000 0.262 77 R C -0.986 175.164 176.300 -0.249 0.000 1.128 77 R CA 0.154 56.001 56.100 -0.421 0.000 0.969 77 R CB 0.453 30.679 30.300 -0.123 0.000 1.251 77 R HN 0.981 nan 8.270 nan 0.000 0.442 78 N N 2.238 120.836 118.700 -0.170 0.000 2.863 78 N HA -0.262 4.424 4.740 -0.089 0.000 0.245 78 N C 0.384 175.821 175.510 -0.122 0.000 1.001 78 N CA 1.328 54.321 53.050 -0.096 0.000 0.901 78 N CB -0.774 37.680 38.487 -0.055 0.000 1.124 78 N HN 0.514 nan 8.380 nan 0.000 0.582 79 I N 0.086 120.526 120.570 -0.217 0.000 3.650 79 I HA 0.013 4.129 4.170 -0.089 0.000 0.261 79 I C 1.111 177.132 176.117 -0.160 0.000 1.154 79 I CA -0.108 61.039 61.300 -0.255 0.000 1.418 79 I CB 0.117 37.837 38.000 -0.468 0.000 1.539 79 I HN 0.165 nan 8.210 nan 0.000 0.449 80 E N 2.689 122.759 120.200 -0.218 0.000 2.349 80 E HA 0.344 4.641 4.350 -0.089 0.000 0.262 80 E C -0.801 175.767 176.600 -0.053 0.000 1.088 80 E CA -0.490 55.834 56.400 -0.127 0.000 0.899 80 E CB 1.131 30.723 29.700 -0.180 0.000 1.044 80 E HN -0.057 nan 8.360 nan 0.000 0.420 81 K N 1.627 122.036 120.400 0.014 0.000 2.378 81 K HA 0.468 4.735 4.320 -0.089 0.000 0.252 81 K C -1.081 175.553 176.600 0.057 0.000 0.931 81 K CA -0.395 55.923 56.287 0.052 0.000 0.794 81 K CB 1.726 34.268 32.500 0.070 0.000 1.181 81 K HN 0.487 nan 8.250 nan 0.000 0.425 82 I N 2.202 122.812 120.570 0.068 0.000 2.404 82 I HA 0.419 4.535 4.170 -0.089 0.000 0.293 82 I C -0.407 175.738 176.117 0.047 0.000 0.992 82 I CA -0.524 60.809 61.300 0.054 0.000 1.149 82 I CB 1.888 39.920 38.000 0.053 0.000 1.315 82 I HN 0.510 nan 8.210 nan 0.000 0.446 83 S N 6.028 121.756 115.700 0.046 0.000 2.667 83 S HA 0.688 5.105 4.470 -0.089 0.000 0.292 83 S C -0.547 174.071 174.600 0.030 0.000 1.126 83 S CA -0.929 57.291 58.200 0.033 0.000 0.881 83 S CB 2.399 65.618 63.200 0.031 0.000 1.132 83 S HN 0.452 nan 8.310 nan 0.000 0.492 84 M N 1.449 121.055 119.600 0.011 0.000 2.598 84 M HA 0.507 4.933 4.480 -0.089 0.000 0.317 84 M C -1.205 175.086 176.300 -0.015 0.000 1.201 84 M CA -0.606 54.696 55.300 0.003 0.000 0.971 84 M CB 0.981 33.577 32.600 -0.006 0.000 1.657 84 M HN 0.394 nan 8.290 nan 0.000 0.470 85 L N 1.144 122.356 121.223 -0.017 0.000 2.292 85 L HA 0.255 4.541 4.340 -0.089 0.000 0.284 85 L C 1.116 177.950 176.870 -0.061 0.000 1.065 85 L CA -0.048 54.769 54.840 -0.038 0.000 0.806 85 L CB 0.964 43.009 42.059 -0.022 0.000 1.175 85 L HN 0.844 nan 8.230 nan 0.000 0.431 86 E N 1.913 122.057 120.200 -0.093 0.000 2.102 86 E HA 0.060 4.357 4.350 -0.089 0.000 0.190 86 E C 0.115 176.647 176.600 -0.113 0.000 0.971 86 E CA 0.684 57.025 56.400 -0.099 0.000 0.821 86 E CB 0.692 30.318 29.700 -0.122 0.000 0.777 86 E HN 0.326 nan 8.360 nan 0.000 0.460 87 K N 0.251 120.572 120.400 -0.132 0.000 2.578 87 K HA 0.380 4.646 4.320 -0.089 0.000 0.269 87 K C -1.588 174.906 176.600 -0.178 0.000 0.941 87 K CA -0.546 55.613 56.287 -0.212 0.000 0.847 87 K CB 1.617 33.932 32.500 -0.309 0.000 1.397 87 K HN 0.030 nan 8.250 nan 0.000 0.422 88 I N 2.754 123.159 120.570 -0.276 0.000 2.441 88 I HA 0.387 4.503 4.170 -0.089 0.000 0.295 88 I C -1.028 174.922 176.117 -0.278 0.000 0.994 88 I CA -0.912 60.318 61.300 -0.115 0.000 1.144 88 I CB 1.193 39.160 38.000 -0.054 0.000 1.314 88 I HN 0.427 nan 8.210 nan 0.000 0.445 89 Y N 5.979 126.392 120.300 0.187 0.000 2.346 89 Y HA 0.524 5.020 4.550 -0.090 0.000 0.332 89 Y C -0.100 176.026 175.900 0.377 0.000 0.985 89 Y CA -0.667 57.590 58.100 0.263 0.000 1.112 89 Y CB 1.641 40.283 38.460 0.304 0.000 1.170 89 Y HN 0.233 nan 8.280 nan 0.000 0.447 90 I N 2.716 123.533 120.570 0.412 0.000 2.525 90 I HA 0.196 4.312 4.170 -0.089 0.000 0.301 90 I C 0.201 176.409 176.117 0.151 0.000 0.992 90 I CA -1.000 60.452 61.300 0.253 0.000 1.162 90 I CB 1.402 39.505 38.000 0.172 0.000 1.332 90 I HN 0.629 nan 8.210 nan 0.000 0.458 91 H N 7.430 126.295 119.070 -0.342 0.000 3.004 91 H HA 0.050 4.552 4.556 -0.090 0.000 0.316 91 H C -1.633 173.604 175.328 -0.152 0.000 1.014 91 H CA -1.084 54.553 56.048 -0.685 0.000 1.454 91 H CB 1.342 30.615 29.762 -0.815 0.000 1.472 91 H HN 0.295 nan 8.280 nan 0.000 0.571 92 P HA -0.157 nan 4.420 nan 0.000 0.218 92 P C 0.483 177.914 177.300 0.218 0.000 1.146 92 P CA 1.442 64.612 63.100 0.116 0.000 0.813 92 P CB 0.193 31.933 31.700 0.065 0.000 0.778 93 R N -1.911 118.845 120.500 0.428 0.000 2.552 93 R HA 0.126 4.412 4.340 -0.089 0.000 0.314 93 R C 0.282 176.630 176.300 0.079 0.000 1.041 93 R CA -0.698 55.513 56.100 0.185 0.000 1.076 93 R CB -0.427 29.936 30.300 0.104 0.000 1.290 93 R HN 0.156 nan 8.270 nan 0.000 0.563 94 Y N 2.201 122.512 120.300 0.018 0.000 2.721 94 Y HA -0.043 4.454 4.550 -0.088 0.000 0.329 94 Y C 0.001 175.888 175.900 -0.021 0.000 1.211 94 Y CA -0.648 57.441 58.100 -0.018 0.000 1.512 94 Y CB 0.167 38.685 38.460 0.097 0.000 1.249 94 Y HN -0.084 nan 8.280 nan 0.000 0.549 95 N N 8.565 127.119 118.700 -0.243 0.000 2.949 95 N HA 0.040 4.726 4.740 -0.089 0.000 0.243 95 N C -0.357 174.770 175.510 -0.638 0.000 1.113 95 N CA -0.610 52.146 53.050 -0.490 0.000 0.980 95 N CB -0.241 38.070 38.487 -0.293 0.000 1.256 95 N HN 0.805 nan 8.380 nan 0.000 0.508 96 W N 3.510 124.304 121.300 -0.843 0.000 2.423 96 W HA 0.186 4.793 4.660 -0.089 0.000 0.447 96 W C 0.897 177.221 176.519 -0.325 0.000 0.711 96 W CA -0.591 56.382 57.345 -0.620 0.000 2.283 96 W CB -0.786 28.327 29.460 -0.578 0.000 0.914 96 W HN 0.504 nan 8.180 nan 0.000 0.641 97 E N 3.261 123.245 120.200 -0.361 0.000 2.164 97 E HA -0.345 3.952 4.350 -0.089 0.000 0.233 97 E C 0.860 177.286 176.600 -0.290 0.000 1.073 97 E CA 2.951 59.185 56.400 -0.277 0.000 0.941 97 E CB -0.201 29.351 29.700 -0.246 0.000 0.820 97 E HN 0.436 nan 8.360 nan 0.000 0.486 98 N N -0.846 117.678 118.700 -0.294 0.000 2.305 98 N HA 0.101 4.787 4.740 -0.089 0.000 0.248 98 N C -0.044 175.256 175.510 -0.351 0.000 1.290 98 N CA 0.052 52.870 53.050 -0.387 0.000 0.873 98 N CB 0.061 38.356 38.487 -0.321 0.000 1.261 98 N HN 0.339 nan 8.380 nan 0.000 0.504 99 L N -0.483 120.622 121.223 -0.196 0.000 3.717 99 L HA -0.233 4.053 4.340 -0.089 0.000 0.411 99 L C -0.590 176.364 176.870 0.140 0.000 1.233 99 L CA 0.582 55.453 54.840 0.052 0.000 0.917 99 L CB -1.670 40.422 42.059 0.056 0.000 1.902 99 L HN 0.277 nan 8.230 nan 0.000 0.894 100 D N 1.288 121.709 120.400 0.034 0.000 2.382 100 D HA 0.316 4.903 4.640 -0.089 0.000 0.245 100 D C 0.883 177.229 176.300 0.076 0.000 1.120 100 D CA 0.232 54.261 54.000 0.050 0.000 0.890 100 D CB 0.505 41.284 40.800 -0.035 0.000 1.201 100 D HN 0.216 nan 8.370 nan 0.000 0.433 101 R N 1.458 121.973 120.500 0.026 0.000 3.332 101 R HA -0.195 4.092 4.340 -0.089 0.000 0.263 101 R C -0.852 175.471 176.300 0.039 0.000 1.053 101 R CA 0.398 56.438 56.100 -0.100 0.000 0.705 101 R CB -1.814 28.202 30.300 -0.473 0.000 1.166 101 R HN 0.418 nan 8.270 nan 0.000 0.427 102 D N 1.473 121.950 120.400 0.129 0.000 2.508 102 D HA 0.405 4.991 4.640 -0.089 0.000 0.224 102 D C -0.125 176.172 176.300 -0.006 0.000 1.171 102 D CA 0.044 54.091 54.000 0.079 0.000 1.006 102 D CB 0.176 41.140 40.800 0.273 0.000 1.073 102 D HN 0.409 nan 8.370 nan 0.000 0.513 103 I N 0.984 121.495 120.570 -0.099 0.000 3.004 103 I HA 0.721 4.837 4.170 -0.089 0.000 0.305 103 I C -1.981 174.152 176.117 0.027 0.000 1.312 103 I CA -0.587 60.726 61.300 0.021 0.000 0.992 103 I CB 1.851 39.908 38.000 0.095 0.000 1.282 103 I HN 0.297 nan 8.210 nan 0.000 0.449 104 A N 5.985 128.937 122.820 0.221 0.000 2.599 104 A HA 0.708 4.975 4.320 -0.089 0.000 0.294 104 A C -2.261 175.584 177.584 0.434 0.000 1.055 104 A CA -0.517 51.744 52.037 0.373 0.000 0.683 104 A CB 1.341 20.454 19.000 0.189 0.000 1.278 104 A HN 0.611 nan 8.150 nan 0.000 0.412 105 L N 1.351 122.903 121.223 0.548 0.000 2.334 105 L HA 0.735 5.021 4.340 -0.089 0.000 0.276 105 L C -0.361 176.830 176.870 0.534 0.000 1.014 105 L CA -0.353 54.782 54.840 0.491 0.000 0.815 105 L CB 1.842 44.124 42.059 0.371 0.000 1.268 105 L HN 0.770 nan 8.230 nan 0.000 0.428 106 M N 3.348 123.225 119.600 0.461 0.000 2.259 106 M HA 0.386 4.812 4.480 -0.089 0.000 0.304 106 M C -0.770 175.612 176.300 0.136 0.000 1.019 106 M CA -0.584 54.884 55.300 0.279 0.000 0.922 106 M CB 2.229 34.927 32.600 0.164 0.000 1.600 106 M HN 0.341 nan 8.290 nan 0.000 0.433 107 K N 4.346 124.664 120.400 -0.137 0.000 2.234 107 K HA 0.584 4.850 4.320 -0.089 0.000 0.277 107 K C -1.189 175.198 176.600 -0.354 0.000 1.038 107 K CA -0.460 55.419 56.287 -0.680 0.000 0.888 107 K CB 0.872 32.779 32.500 -0.989 0.000 1.091 107 K HN 0.754 nan 8.250 nan 0.000 0.467 108 L N 4.700 125.723 121.223 -0.334 0.000 2.439 108 L HA 0.115 4.401 4.340 -0.089 0.000 0.269 108 L C 1.594 178.372 176.870 -0.153 0.000 1.179 108 L CA -0.230 54.512 54.840 -0.164 0.000 0.828 108 L CB 0.726 42.728 42.059 -0.095 0.000 1.106 108 L HN 0.869 nan 8.230 nan 0.000 0.467 109 K N 1.279 121.625 120.400 -0.090 0.000 2.063 109 K HA -0.091 4.176 4.320 -0.089 0.000 0.208 109 K C -0.021 176.538 176.600 -0.068 0.000 1.048 109 K CA 1.533 57.776 56.287 -0.074 0.000 0.928 109 K CB 0.228 32.700 32.500 -0.046 0.000 0.713 109 K HN 0.499 nan 8.250 nan 0.000 0.442 110 K N -0.022 120.344 120.400 -0.057 0.000 2.508 110 K HA 0.314 4.581 4.320 -0.089 0.000 0.260 110 K C -2.801 173.773 176.600 -0.044 0.000 0.949 110 K CA -2.254 54.004 56.287 -0.048 0.000 0.834 110 K CB 2.018 34.499 32.500 -0.031 0.000 1.365 110 K HN -0.218 nan 8.250 nan 0.000 0.437 111 P HA -0.025 nan 4.420 nan 0.000 0.267 111 P C -0.693 176.582 177.300 -0.042 0.000 1.200 111 P CA -0.430 62.642 63.100 -0.046 0.000 0.772 111 P CB 0.619 32.278 31.700 -0.070 0.000 0.855 112 V N 1.949 121.853 119.914 -0.015 0.000 2.713 112 V HA 0.692 4.759 4.120 -0.089 0.000 0.307 112 V C -0.321 175.717 176.094 -0.094 0.000 1.052 112 V CA -0.858 61.452 62.300 0.017 0.000 0.967 112 V CB 1.339 33.240 31.823 0.129 0.000 1.019 112 V HN 0.707 nan 8.190 nan 0.000 0.459 113 A N 5.212 127.999 122.820 -0.055 0.000 2.301 113 A HA 0.745 5.012 4.320 -0.089 0.000 0.312 113 A C -0.528 177.102 177.584 0.076 0.000 1.182 113 A CA -0.471 51.477 52.037 -0.150 0.000 0.826 113 A CB 0.230 19.186 19.000 -0.074 0.000 1.134 113 A HN 0.666 nan 8.150 nan 0.000 0.501 114 F N 1.461 121.443 119.950 0.053 0.000 2.490 114 F HA 0.501 4.972 4.527 -0.093 0.000 0.336 114 F C 1.351 177.192 175.800 0.068 0.000 1.178 114 F CA 0.040 58.086 58.000 0.077 0.000 1.301 114 F CB 0.600 39.661 39.000 0.102 0.000 1.175 114 F HN 0.778 nan 8.300 nan 0.000 0.593 115 S N -0.637 115.230 115.700 0.279 0.000 2.724 115 S HA 0.311 4.728 4.470 -0.089 0.000 0.278 115 S C 0.054 174.624 174.600 -0.050 0.000 1.190 115 S CA -0.751 57.510 58.200 0.101 0.000 0.860 115 S CB 1.167 64.448 63.200 0.135 0.000 1.206 115 S HN 0.329 nan 8.310 nan 0.000 0.507 116 D N -0.005 120.203 120.400 -0.319 0.000 2.263 116 D HA 0.030 4.616 4.640 -0.089 0.000 0.208 116 D C 0.759 176.689 176.300 -0.617 0.000 0.971 116 D CA 1.574 55.232 54.000 -0.570 0.000 0.867 116 D CB -0.290 39.919 40.800 -0.985 0.000 0.929 116 D HN 0.605 nan 8.370 nan 0.000 0.492 117 Y N -0.742 119.544 120.300 -0.023 0.000 2.444 117 Y HA 0.364 4.883 4.550 -0.051 0.000 0.249 117 Y C 0.639 176.519 175.900 -0.032 0.000 1.134 117 Y CA -0.220 57.849 58.100 -0.053 0.000 1.261 117 Y CB 0.686 39.122 38.460 -0.040 0.000 1.143 117 Y HN -0.188 nan 8.280 nan 0.000 0.523 118 I N 0.439 121.085 120.570 0.127 0.000 2.468 118 I HA 0.357 4.473 4.170 -0.089 0.000 0.285 118 I C -1.314 174.860 176.117 0.094 0.000 1.039 118 I CA -0.556 60.826 61.300 0.137 0.000 1.074 118 I CB 1.669 39.808 38.000 0.233 0.000 1.228 118 I HN 0.037 nan 8.210 nan 0.000 0.436 119 H N 7.157 126.126 119.070 -0.169 0.000 3.086 119 H HA 0.416 4.917 4.556 -0.091 0.000 0.353 119 H C -2.942 172.284 175.328 -0.170 0.000 1.134 119 H CA -0.976 54.844 56.048 -0.380 0.000 1.248 119 H CB 3.062 32.710 29.762 -0.190 0.000 1.878 119 H HN 0.214 nan 8.280 nan 0.000 0.527 120 P HA 0.133 nan 4.420 nan 0.000 0.274 120 P C -0.662 176.654 177.300 0.027 0.000 1.237 120 P CA -0.363 62.633 63.100 -0.175 0.000 0.793 120 P CB 1.476 33.008 31.700 -0.279 0.000 0.977 121 V N 1.743 121.613 119.914 -0.073 0.000 2.973 121 V HA 0.315 4.381 4.120 -0.089 0.000 0.314 121 V C -0.216 175.702 176.094 -0.294 0.000 1.066 121 V CA -0.514 61.508 62.300 -0.463 0.000 1.021 121 V CB 1.374 32.602 31.823 -0.991 0.000 1.076 121 V HN 0.683 nan 8.190 nan 0.000 0.462 122 C N 4.739 123.815 119.300 -0.372 0.000 2.398 122 C HA 0.529 4.936 4.460 -0.089 0.000 0.364 122 C C 0.137 175.105 174.990 -0.036 0.000 1.219 122 C CA -0.866 57.998 59.018 -0.257 0.000 2.312 122 C CB 0.230 27.578 27.740 -0.653 0.000 2.428 122 C HN 0.726 nan 8.230 nan 0.000 0.564 123 L N 4.185 125.474 121.223 0.110 0.000 2.307 123 L HA 0.401 4.688 4.340 -0.089 0.000 0.282 123 L C -1.859 175.225 176.870 0.358 0.000 1.051 123 L CA -1.362 53.604 54.840 0.210 0.000 0.804 123 L CB 1.161 43.309 42.059 0.147 0.000 1.197 123 L HN 0.462 nan 8.230 nan 0.000 0.431 124 P HA 0.105 nan 4.420 nan 0.000 0.272 124 P C -1.491 175.891 177.300 0.138 0.000 1.230 124 P CA -0.394 62.783 63.100 0.128 0.000 0.788 124 P CB 0.700 32.417 31.700 0.028 0.000 0.949 125 D N -0.651 119.697 120.400 -0.087 0.000 2.385 125 D HA 0.302 4.888 4.640 -0.089 0.000 0.254 125 D C 1.366 177.375 176.300 -0.486 0.000 1.053 125 D CA -0.936 53.025 54.000 -0.065 0.000 0.992 125 D CB 0.942 41.714 40.800 -0.046 0.000 1.145 125 D HN 0.189 nan 8.370 nan 0.000 0.523 126 R N -0.139 120.086 120.500 -0.459 0.000 2.103 126 R HA -0.205 4.082 4.340 -0.089 0.000 0.242 126 R C 1.596 177.576 176.300 -0.533 0.000 1.142 126 R CA 1.906 57.550 56.100 -0.760 0.000 0.960 126 R CB -0.146 30.058 30.300 -0.160 0.000 0.858 126 R HN 0.624 nan 8.270 nan 0.000 0.439 127 E N -0.244 119.762 120.200 -0.323 0.000 2.158 127 E HA -0.041 4.256 4.350 -0.089 0.000 0.191 127 E C 0.323 176.745 176.600 -0.297 0.000 0.982 127 E CA 0.665 56.913 56.400 -0.254 0.000 0.823 127 E CB -0.645 28.961 29.700 -0.157 0.000 0.766 127 E HN 0.130 nan 8.360 nan 0.000 0.468 128 T N 2.574 116.902 114.554 -0.376 0.000 2.817 128 T HA 0.266 4.563 4.350 -0.089 0.000 0.295 128 T C 1.141 175.611 174.700 -0.383 0.000 0.958 128 T CA 0.369 62.208 62.100 -0.435 0.000 1.157 128 T CB 0.383 68.818 68.868 -0.722 0.000 0.898 128 T HN 0.262 nan 8.240 nan 0.000 0.536 129 L N 1.237 122.400 121.223 -0.100 0.000 2.208 129 L HA -0.139 4.148 4.340 -0.089 0.000 0.478 129 L C 0.760 177.571 176.870 -0.098 0.000 0.724 129 L CA 0.323 55.178 54.840 0.025 0.000 2.975 129 L CB -0.937 41.109 42.059 -0.022 0.000 0.837 129 L HN 0.546 nan 8.230 nan 0.000 0.703 130 L N 2.990 124.070 121.223 -0.239 0.000 2.376 130 L HA 0.119 4.405 4.340 -0.089 0.000 0.250 130 L C 0.246 176.883 176.870 -0.388 0.000 1.335 130 L CA 0.970 55.602 54.840 -0.347 0.000 1.214 130 L CB -0.175 41.658 42.059 -0.377 0.000 1.395 130 L HN 0.277 nan 8.230 nan 0.000 0.424 131 Q N 1.098 120.587 119.800 -0.518 0.000 2.372 131 Q HA 0.484 4.770 4.340 -0.089 0.000 0.273 131 Q C -0.223 175.502 176.000 -0.459 0.000 1.078 131 Q CA -0.776 54.649 55.803 -0.629 0.000 0.806 131 Q CB 2.762 30.790 28.738 -1.184 0.000 1.332 131 Q HN 0.512 nan 8.270 nan 0.000 0.435 132 A N 0.830 123.477 122.820 -0.288 0.000 2.567 132 A HA 0.376 4.642 4.320 -0.089 0.000 0.240 132 A C 1.213 178.753 177.584 -0.073 0.000 1.053 132 A CA 1.365 53.308 52.037 -0.157 0.000 0.755 132 A CB -0.660 18.268 19.000 -0.120 0.000 0.978 132 A HN 1.073 nan 8.150 nan 0.000 0.507 133 G N 0.985 109.794 108.800 0.015 0.000 2.284 133 G HA2 -0.227 3.679 3.960 -0.089 0.000 0.230 133 G HA3 -0.227 3.679 3.960 -0.089 0.000 0.230 133 G C 0.129 175.180 174.900 0.252 0.000 1.021 133 G CA 0.303 45.474 45.100 0.118 0.000 0.619 133 G HN 0.781 nan 8.290 nan 0.000 0.510 134 Y N 2.056 122.324 120.300 -0.053 0.000 2.411 134 Y HA 0.548 5.045 4.550 -0.090 0.000 0.333 134 Y C 1.191 177.077 175.900 -0.024 0.000 1.186 134 Y CA -0.546 57.526 58.100 -0.047 0.000 1.381 134 Y CB 0.617 39.035 38.460 -0.070 0.000 1.273 134 Y HN 0.168 nan 8.280 nan 0.000 0.546 135 K N 1.416 121.862 120.400 0.077 0.000 2.110 135 K HA 0.695 4.961 4.320 -0.089 0.000 0.263 135 K C 0.266 176.863 176.600 -0.006 0.000 0.975 135 K CA -0.638 55.676 56.287 0.045 0.000 0.895 135 K CB 1.481 33.986 32.500 0.009 0.000 1.060 135 K HN 0.836 nan 8.250 nan 0.000 0.448 136 G N 0.705 109.440 108.800 -0.109 0.000 2.816 136 G HA2 0.581 4.487 3.960 -0.089 0.000 0.288 136 G HA3 0.581 4.487 3.960 -0.089 0.000 0.288 136 G C -1.429 173.131 174.900 -0.566 0.000 1.334 136 G CA -0.631 44.086 45.100 -0.639 0.000 0.978 136 G HN 0.514 nan 8.290 nan 0.000 0.493 137 R N -0.770 119.345 120.500 -0.642 0.000 2.686 137 R HA 0.651 4.937 4.340 -0.089 0.000 0.283 137 R C -1.745 174.405 176.300 -0.251 0.000 0.978 137 R CA -0.464 55.476 56.100 -0.265 0.000 0.897 137 R CB 2.312 32.583 30.300 -0.049 0.000 1.192 137 R HN 0.366 nan 8.270 nan 0.000 0.457 138 V N 2.674 122.549 119.914 -0.066 0.000 2.680 138 V HA 0.570 4.637 4.120 -0.089 0.000 0.309 138 V C -0.331 175.773 176.094 0.016 0.000 1.052 138 V CA -0.586 61.748 62.300 0.056 0.000 0.908 138 V CB 2.070 34.014 31.823 0.203 0.000 1.001 138 V HN 1.022 nan 8.190 nan 0.000 0.431 139 T N 0.226 114.784 114.554 0.006 0.000 2.906 139 T HA 0.973 5.269 4.350 -0.089 0.000 0.295 139 T C -0.211 174.399 174.700 -0.149 0.000 1.075 139 T CA -0.378 61.656 62.100 -0.110 0.000 1.005 139 T CB 2.191 70.953 68.868 -0.178 0.000 1.136 139 T HN 1.488 nan 8.240 nan 0.000 0.498 140 G N -0.575 108.041 108.800 -0.306 0.000 2.325 140 G HA2 0.386 4.292 3.960 -0.089 0.000 0.297 140 G HA3 0.386 4.292 3.960 -0.089 0.000 0.297 140 G C -1.245 173.451 174.900 -0.340 0.000 1.448 140 G CA -0.850 44.069 45.100 -0.301 0.000 0.838 140 G HN 0.674 nan 8.290 nan 0.000 0.579 141 W N 1.099 122.406 121.300 0.011 0.000 3.223 141 W HA 0.368 4.975 4.660 -0.087 0.000 0.389 141 W C 1.171 177.680 176.519 -0.016 0.000 1.118 141 W CA -0.109 57.225 57.345 -0.018 0.000 1.902 141 W CB 0.733 30.184 29.460 -0.014 0.000 1.094 141 W HN 0.820 nan 8.180 nan 0.000 0.666 142 G N 1.561 110.461 108.800 0.167 0.000 2.684 142 G HA2 -0.021 3.885 3.960 -0.089 0.000 0.255 142 G HA3 -0.021 3.885 3.960 -0.089 0.000 0.255 142 G C 0.400 175.321 174.900 0.034 0.000 1.219 142 G CA -0.434 44.735 45.100 0.115 0.000 0.901 142 G HN -0.077 nan 8.290 nan 0.000 0.548 143 N N -0.948 117.759 118.700 0.010 0.000 2.329 143 N HA -0.016 4.670 4.740 -0.089 0.000 0.237 143 N C 1.287 176.774 175.510 -0.039 0.000 1.258 143 N CA -0.092 52.900 53.050 -0.096 0.000 0.866 143 N CB 0.895 39.395 38.487 0.022 0.000 1.102 143 N HN 0.334 nan 8.380 nan 0.000 0.440 144 L N -0.068 121.094 121.223 -0.103 0.000 2.529 144 L HA 0.188 4.475 4.340 -0.089 0.000 0.223 144 L C 0.593 177.483 176.870 0.034 0.000 1.113 144 L CA 0.686 55.503 54.840 -0.039 0.000 0.861 144 L CB 0.027 42.037 42.059 -0.083 0.000 1.012 144 L HN 0.396 nan 8.230 nan 0.000 0.461 145 K N -1.069 119.389 120.400 0.097 0.000 2.551 145 K HA 0.121 4.388 4.320 -0.089 0.000 0.269 145 K C 0.251 177.014 176.600 0.272 0.000 0.949 145 K CA -0.492 55.901 56.287 0.176 0.000 0.849 145 K CB 2.446 35.075 32.500 0.216 0.000 1.411 145 K HN -0.230 nan 8.250 nan 0.000 0.432 146 E N 0.141 120.459 120.200 0.198 0.000 2.070 146 E HA -0.110 4.186 4.350 -0.089 0.000 0.197 146 E C -0.468 176.245 176.600 0.188 0.000 1.004 146 E CA 1.397 57.902 56.400 0.175 0.000 0.805 146 E CB 0.283 30.046 29.700 0.106 0.000 0.744 146 E HN 0.465 nan 8.360 nan 0.000 0.451 147 T N -0.163 114.488 114.554 0.162 0.000 2.971 147 T HA 0.442 4.738 4.350 -0.089 0.000 0.304 147 T C -1.479 173.282 174.700 0.101 0.000 1.038 147 T CA -0.578 61.518 62.100 -0.007 0.000 1.007 147 T CB 1.090 69.896 68.868 -0.104 0.000 1.055 147 T HN 0.352 nan 8.240 nan 0.000 0.451 151 Q N 0.986 120.416 119.800 -0.617 0.000 2.377 151 Q HA 0.588 4.874 4.340 -0.089 0.000 0.271 151 Q C -2.508 173.383 176.000 -0.181 0.000 1.077 151 Q CA -1.629 53.937 55.803 -0.396 0.000 0.820 151 Q CB 3.035 31.582 28.738 -0.319 0.000 1.347 151 Q HN 0.411 nan 8.270 nan 0.000 0.444 152 P HA 0.069 nan 4.420 nan 0.000 0.278 152 P C -0.124 177.174 177.300 -0.004 0.000 1.258 152 P CA -0.343 62.734 63.100 -0.038 0.000 0.811 152 P CB 1.329 33.026 31.700 -0.006 0.000 1.063 153 S N -0.290 115.403 115.700 -0.010 0.000 2.456 153 S HA 0.122 4.538 4.470 -0.089 0.000 0.224 153 S C 0.751 175.350 174.600 -0.002 0.000 1.035 153 S CA 0.277 58.471 58.200 -0.010 0.000 0.940 153 S CB -0.194 62.995 63.200 -0.019 0.000 0.799 153 S HN 0.279 nan 8.310 nan 0.000 0.508 154 V N 1.277 121.175 119.914 -0.026 0.000 3.074 154 V HA 0.525 4.591 4.120 -0.089 0.000 0.314 154 V C -0.553 175.463 176.094 -0.131 0.000 1.117 154 V CA -1.307 60.904 62.300 -0.149 0.000 1.014 154 V CB 1.953 33.616 31.823 -0.267 0.000 1.057 154 V HN 0.549 nan 8.190 nan 0.000 0.438 155 L N 3.734 124.783 121.223 -0.290 0.000 2.559 155 L HA 0.130 4.416 4.340 -0.089 0.000 0.282 155 L C 0.094 176.741 176.870 -0.371 0.000 1.232 155 L CA 1.074 55.535 54.840 -0.632 0.000 0.885 155 L CB 0.247 41.887 42.059 -0.698 0.000 1.131 155 L HN 0.626 nan 8.230 nan 0.000 0.498 156 Q N 4.043 123.630 119.800 -0.354 0.000 2.241 156 Q HA 0.762 5.049 4.340 -0.089 0.000 0.262 156 Q C -1.063 174.836 176.000 -0.169 0.000 1.014 156 Q CA -0.713 54.979 55.803 -0.185 0.000 0.885 156 Q CB 2.237 30.906 28.738 -0.115 0.000 1.311 156 Q HN 0.555 nan 8.270 nan 0.000 0.461 157 V N -1.525 118.333 119.914 -0.094 0.000 3.049 157 V HA 0.840 4.906 4.120 -0.089 0.000 0.309 157 V C -0.766 175.319 176.094 -0.015 0.000 1.148 157 V CA -0.954 61.304 62.300 -0.070 0.000 0.990 157 V CB 2.104 33.884 31.823 -0.072 0.000 1.039 157 V HN 0.496 nan 8.190 nan 0.000 0.430 158 V N 1.457 121.376 119.914 0.009 0.000 3.000 158 V HA 0.604 4.671 4.120 -0.089 0.000 0.300 158 V C -1.678 174.447 176.094 0.052 0.000 1.251 158 V CA -0.378 61.954 62.300 0.053 0.000 0.972 158 V CB 2.574 34.450 31.823 0.088 0.000 1.065 158 V HN 1.030 nan 8.190 nan 0.000 0.431 159 N N 5.647 124.395 118.700 0.079 0.000 2.430 159 N HA 0.754 5.441 4.740 -0.089 0.000 0.292 159 N C -1.139 174.417 175.510 0.076 0.000 1.051 159 N CA -0.201 52.881 53.050 0.055 0.000 0.917 159 N CB 1.983 40.513 38.487 0.072 0.000 1.164 159 N HN 0.617 nan 8.380 nan 0.000 0.484 160 L N 2.039 123.263 121.223 0.001 0.000 2.409 160 L HA 0.548 4.834 4.340 -0.089 0.000 0.262 160 L C -2.490 174.323 176.870 -0.094 0.000 0.992 160 L CA -1.965 52.798 54.840 -0.128 0.000 0.817 160 L CB 3.236 45.308 42.059 0.021 0.000 1.350 160 L HN 0.250 nan 8.230 nan 0.000 0.411 161 P HA 0.292 nan 4.420 nan 0.000 0.284 161 P C -0.530 176.738 177.300 -0.054 0.000 1.253 161 P CA -0.241 62.789 63.100 -0.117 0.000 0.800 161 P CB 1.009 32.600 31.700 -0.181 0.000 0.961 162 I N 2.092 122.664 120.570 0.004 0.000 2.634 162 I HA 0.091 4.207 4.170 -0.089 0.000 0.284 162 I C 0.539 176.588 176.117 -0.113 0.000 1.124 162 I CA -0.086 61.173 61.300 -0.069 0.000 1.417 162 I CB 0.591 38.514 38.000 -0.129 0.000 1.396 162 I HN 0.039 nan 8.210 nan 0.000 0.571 163 V N 4.956 124.770 119.914 -0.167 0.000 2.667 163 V HA 0.219 4.286 4.120 -0.089 0.000 0.308 163 V C -0.290 175.685 176.094 -0.197 0.000 1.048 163 V CA -0.933 61.231 62.300 -0.228 0.000 0.928 163 V CB 1.861 33.419 31.823 -0.441 0.000 1.004 163 V HN 0.641 nan 8.190 nan 0.000 0.444 164 E N 2.580 122.680 120.200 -0.167 0.000 2.414 164 E HA 0.113 4.409 4.350 -0.089 0.000 0.263 164 E C 1.133 177.668 176.600 -0.109 0.000 1.000 164 E CA 0.008 56.337 56.400 -0.119 0.000 0.914 164 E CB 0.286 29.933 29.700 -0.087 0.000 0.948 164 E HN 0.392 nan 8.360 nan 0.000 0.444 165 R N 3.453 123.920 120.500 -0.056 0.000 2.113 165 R HA -0.185 4.102 4.340 -0.089 0.000 0.244 165 R C -0.857 175.445 176.300 0.004 0.000 1.142 165 R CA 1.726 57.822 56.100 -0.007 0.000 0.953 165 R CB -1.553 28.762 30.300 0.025 0.000 0.860 165 R HN 0.501 nan 8.270 nan 0.000 0.438 166 P HA -0.061 nan 4.420 nan 0.000 0.216 166 P C 1.647 178.951 177.300 0.006 0.000 1.153 166 P CA 0.946 64.052 63.100 0.010 0.000 0.848 166 P CB -0.117 31.585 31.700 0.003 0.000 0.787 167 V N -0.213 119.675 119.914 -0.043 0.000 2.407 167 V HA -0.277 3.789 4.120 -0.089 0.000 0.248 167 V C 2.639 178.690 176.094 -0.072 0.000 1.055 167 V CA 1.927 64.189 62.300 -0.064 0.000 1.049 167 V CB -1.663 30.060 31.823 -0.166 0.000 0.662 167 V HN 0.182 nan 8.190 nan 0.000 0.455 168 c N -0.221 118.311 118.600 -0.114 0.000 2.413 168 c HA -0.194 4.323 4.570 -0.089 0.000 0.277 168 c C 2.771 177.016 174.090 0.258 0.000 1.228 168 c CA 1.190 57.522 56.329 0.004 0.000 1.731 168 c CB -0.969 41.535 42.510 -0.010 0.000 2.042 168 c HN 0.523 nan 8.230 nan 0.000 0.468 169 K N 0.570 121.080 120.400 0.183 0.000 2.063 169 K HA -0.154 4.112 4.320 -0.089 0.000 0.208 169 K C 1.269 177.960 176.600 0.150 0.000 1.048 169 K CA 1.674 58.063 56.287 0.169 0.000 0.928 169 K CB -0.245 32.319 32.500 0.106 0.000 0.713 169 K HN 0.434 nan 8.250 nan 0.000 0.442 170 D N -0.440 120.036 120.400 0.126 0.000 2.378 170 D HA -0.059 4.527 4.640 -0.089 0.000 0.227 170 D C 1.276 177.670 176.300 0.157 0.000 1.012 170 D CA 0.684 54.755 54.000 0.118 0.000 0.905 170 D CB 0.195 41.048 40.800 0.089 0.000 0.895 170 D HN 0.208 nan 8.370 nan 0.000 0.532 171 S N -1.945 113.891 115.700 0.227 0.000 2.540 171 S HA 0.127 4.543 4.470 -0.089 0.000 0.218 171 S C 0.822 175.568 174.600 0.244 0.000 0.977 171 S CA -0.248 58.120 58.200 0.279 0.000 0.918 171 S CB 0.837 64.323 63.200 0.476 0.000 0.806 171 S HN 0.086 nan 8.310 nan 0.000 0.496 172 T N 0.273 114.952 114.554 0.208 0.000 2.754 172 T HA 0.515 4.811 4.350 -0.089 0.000 0.296 172 T C -0.578 174.177 174.700 0.092 0.000 1.205 172 T CA -0.744 61.452 62.100 0.161 0.000 1.009 172 T CB 1.459 70.451 68.868 0.207 0.000 1.368 172 T HN 0.131 nan 8.240 nan 0.000 0.509 173 R N 0.486 121.013 120.500 0.045 0.000 2.362 173 R HA 0.446 4.732 4.340 -0.089 0.000 0.227 173 R C 0.385 176.663 176.300 -0.037 0.000 0.905 173 R CA -0.119 55.985 56.100 0.006 0.000 1.067 173 R CB 0.040 30.335 30.300 -0.008 0.000 1.078 173 R HN 0.463 nan 8.270 nan 0.000 0.516 174 I N 1.860 122.392 120.570 -0.064 0.000 2.575 174 I HA 0.037 4.154 4.170 -0.089 0.000 0.285 174 I C 0.702 176.764 176.117 -0.092 0.000 1.085 174 I CA -0.367 60.837 61.300 -0.161 0.000 1.403 174 I CB 0.662 38.435 38.000 -0.378 0.000 1.409 174 I HN 0.017 nan 8.210 nan 0.000 0.557 175 R N 6.670 127.107 120.500 -0.105 0.000 2.288 175 R HA 0.221 4.508 4.340 -0.089 0.000 0.330 175 R C -0.641 175.646 176.300 -0.022 0.000 1.069 175 R CA -0.590 55.480 56.100 -0.050 0.000 0.941 175 R CB 0.237 30.498 30.300 -0.065 0.000 0.998 175 R HN 0.423 nan 8.270 nan 0.000 0.452 176 I N 4.127 124.726 120.570 0.048 0.000 2.519 176 I HA 0.106 4.223 4.170 -0.089 0.000 0.287 176 I C 1.097 177.276 176.117 0.103 0.000 1.047 176 I CA 0.115 61.490 61.300 0.126 0.000 1.381 176 I CB 1.089 39.207 38.000 0.196 0.000 1.417 176 I HN 0.733 nan 8.210 nan 0.000 0.540 177 T N 0.204 114.834 114.554 0.126 0.000 2.910 177 T HA 0.375 4.671 4.350 -0.089 0.000 0.287 177 T C 0.519 175.291 174.700 0.119 0.000 1.050 177 T CA -0.662 61.490 62.100 0.088 0.000 1.011 177 T CB 1.750 70.650 68.868 0.053 0.000 1.195 177 T HN 0.424 nan 8.240 nan 0.000 0.540 178 D N 0.444 120.889 120.400 0.076 0.000 2.350 178 D HA -0.010 4.576 4.640 -0.089 0.000 0.216 178 D C 0.974 177.324 176.300 0.083 0.000 0.968 178 D CA 0.595 54.638 54.000 0.071 0.000 0.894 178 D CB -0.117 40.688 40.800 0.008 0.000 0.909 178 D HN 0.455 nan 8.370 nan 0.000 0.520 179 N N 0.012 118.768 118.700 0.094 0.000 2.362 179 N HA 0.088 4.775 4.740 -0.089 0.000 0.204 179 N C 0.154 175.819 175.510 0.260 0.000 1.166 179 N CA 0.240 53.365 53.050 0.126 0.000 0.831 179 N CB 0.496 39.013 38.487 0.051 0.000 1.008 179 N HN 0.288 nan 8.380 nan 0.000 0.472 180 M N -0.041 119.740 119.600 0.302 0.000 2.593 180 M HA 0.483 4.909 4.480 -0.089 0.000 0.290 180 M C -1.230 175.275 176.300 0.341 0.000 1.244 180 M CA -1.055 54.415 55.300 0.284 0.000 0.857 180 M CB 2.542 35.332 32.600 0.317 0.000 1.738 180 M HN -0.066 nan 8.290 nan 0.000 0.461 181 F N -0.211 119.800 119.950 0.102 0.000 2.643 181 F HA 0.908 5.381 4.527 -0.090 0.000 0.314 181 F C -0.976 174.697 175.800 -0.212 0.000 1.096 181 F CA -1.432 56.531 58.000 -0.062 0.000 0.953 181 F CB 0.920 39.806 39.000 -0.190 0.000 1.345 181 F HN 0.851 nan 8.300 nan 0.000 0.468 182 c N 1.735 120.182 118.600 -0.255 0.000 2.667 182 c HA 1.032 5.549 4.570 -0.089 0.000 0.323 182 c C -0.589 173.333 174.090 -0.280 0.000 1.214 182 c CA -0.057 55.882 56.329 -0.650 0.000 1.721 182 c CB 0.750 42.452 42.510 -1.346 0.000 2.275 182 c HN 1.604 nan 8.230 nan 0.000 0.491 183 A N 1.595 124.306 122.820 -0.182 0.000 2.547 183 A HA 0.733 4.999 4.320 -0.089 0.000 0.297 183 A C -1.499 176.144 177.584 0.098 0.000 1.056 183 A CA -0.474 51.525 52.037 -0.065 0.000 0.688 183 A CB 0.607 19.534 19.000 -0.121 0.000 1.282 183 A HN 0.911 nan 8.150 nan 0.000 0.400 184 Y N 1.330 121.744 120.300 0.190 0.000 2.314 184 Y HA 0.234 4.730 4.550 -0.090 0.000 0.334 184 Y C 1.671 177.699 175.900 0.212 0.000 1.266 184 Y CA 0.086 58.287 58.100 0.168 0.000 1.391 184 Y CB 0.898 39.415 38.460 0.095 0.000 1.306 184 Y HN 0.657 nan 8.280 nan 0.000 0.558 185 K N 0.891 121.520 120.400 0.382 0.000 2.426 185 K HA 0.026 4.292 4.320 -0.089 0.000 0.193 185 K C -0.122 176.583 176.600 0.175 0.000 1.028 185 K CA 0.024 56.484 56.287 0.289 0.000 1.047 185 K CB 0.019 32.665 32.500 0.243 0.000 0.821 185 K HN 0.609 nan 8.250 nan 0.000 0.513 186 K N 1.553 121.783 120.400 -0.283 0.000 7.008 186 K HA -0.225 4.041 4.320 -0.089 0.000 0.643 186 K C -0.356 176.003 176.600 -0.402 0.000 2.544 186 K CA 0.816 56.777 56.287 -0.544 0.000 1.902 186 K CB 0.225 31.980 32.500 -1.241 0.000 1.909 186 K HN 0.128 nan 8.250 nan 0.000 0.285 187 R N 0.947 121.354 120.500 -0.155 0.000 3.151 187 R HA 0.817 5.103 4.340 -0.089 0.000 0.231 187 R C 0.065 176.493 176.300 0.213 0.000 1.511 187 R CA -0.410 55.737 56.100 0.079 0.000 1.047 187 R CB 1.498 31.824 30.300 0.043 0.000 1.565 187 R HN 0.907 nan 8.270 nan 0.000 0.513 188 G N 0.606 109.520 108.800 0.190 0.000 2.435 188 G HA2 0.228 4.134 3.960 -0.089 0.000 0.603 188 G HA3 0.228 4.134 3.960 -0.089 0.000 0.603 188 G C -1.882 173.118 174.900 0.167 0.000 1.496 188 G CA -0.491 44.718 45.100 0.180 0.000 0.896 188 G HN 0.596 nan 8.290 nan 0.000 0.657 189 D N -0.591 119.890 120.400 0.134 0.000 2.755 189 D HA 0.736 5.323 4.640 -0.089 0.000 0.277 189 D C 0.230 176.604 176.300 0.124 0.000 1.261 189 D CA 0.655 54.734 54.000 0.132 0.000 0.759 189 D CB 1.403 42.261 40.800 0.097 0.000 1.279 189 D HN 1.312 nan 8.370 nan 0.000 0.420 190 A N 0.174 123.073 122.820 0.132 0.000 2.287 190 A HA 0.695 4.961 4.320 -0.089 0.000 0.273 190 A C 0.038 177.680 177.584 0.097 0.000 1.091 190 A CA -0.167 51.940 52.037 0.117 0.000 0.817 190 A CB 0.641 19.706 19.000 0.109 0.000 1.069 190 A HN 0.665 nan 8.150 nan 0.000 0.492 191 c N -0.623 118.039 118.600 0.103 0.000 3.311 191 c HA 0.544 5.061 4.570 -0.089 0.000 0.366 191 c C 0.032 174.202 174.090 0.134 0.000 1.694 191 c CA -0.516 55.883 56.329 0.115 0.000 1.244 191 c CB 0.907 43.487 42.510 0.117 0.000 2.038 191 c HN 1.020 nan 8.230 nan 0.000 0.436 192 E N 0.001 120.295 120.200 0.157 0.000 2.529 192 E HA 0.344 4.640 4.350 -0.089 0.000 0.259 192 E C 1.052 177.748 176.600 0.161 0.000 0.966 192 E CA 1.641 58.144 56.400 0.172 0.000 0.937 192 E CB 0.152 29.980 29.700 0.214 0.000 0.923 192 E HN 1.262 nan 8.360 nan 0.000 0.468 193 G N 4.353 113.251 108.800 0.162 0.000 2.258 193 G HA2 -0.245 3.661 3.960 -0.089 0.000 0.233 193 G HA3 -0.245 3.661 3.960 -0.089 0.000 0.233 193 G C 0.667 175.674 174.900 0.178 0.000 1.006 193 G CA 0.281 45.479 45.100 0.164 0.000 0.620 193 G HN 0.665 nan 8.290 nan 0.000 0.511 194 D N 1.163 121.658 120.400 0.158 0.000 2.333 194 D HA 0.198 4.785 4.640 -0.089 0.000 0.208 194 D C 1.417 177.809 176.300 0.154 0.000 0.984 194 D CA 0.773 54.863 54.000 0.150 0.000 0.873 194 D CB 0.134 41.008 40.800 0.123 0.000 0.935 194 D HN 0.406 nan 8.370 nan 0.000 0.521 195 S N -0.547 115.249 115.700 0.160 0.000 2.566 195 S HA 0.310 4.726 4.470 -0.089 0.000 0.280 195 S C 1.605 176.270 174.600 0.108 0.000 1.343 195 S CA 0.664 58.960 58.200 0.160 0.000 1.036 195 S CB 1.051 64.401 63.200 0.251 0.000 0.866 195 S HN 0.445 nan 8.310 nan 0.000 0.526 196 G N 1.192 110.045 108.800 0.089 0.000 2.225 196 G HA2 -0.196 3.711 3.960 -0.089 0.000 0.254 196 G HA3 -0.196 3.711 3.960 -0.089 0.000 0.254 196 G C 0.433 175.422 174.900 0.148 0.000 0.988 196 G CA 0.019 45.164 45.100 0.075 0.000 0.625 196 G HN 1.137 nan 8.290 nan 0.000 0.527 197 G N 0.591 109.494 108.800 0.172 0.000 2.616 197 G HA2 0.602 4.508 3.960 -0.089 0.000 0.268 197 G HA3 0.602 4.508 3.960 -0.089 0.000 0.268 197 G C -2.171 172.872 174.900 0.239 0.000 1.213 197 G CA -0.318 44.899 45.100 0.195 0.000 0.926 197 G HN 0.334 nan 8.290 nan 0.000 0.523 198 P HA 0.326 nan 4.420 nan 0.000 0.290 198 P C -1.378 176.099 177.300 0.296 0.000 1.275 198 P CA -0.590 62.668 63.100 0.263 0.000 0.841 198 P CB 1.502 33.328 31.700 0.211 0.000 1.042 199 F N 4.313 124.362 119.950 0.165 0.000 2.402 199 F HA 0.465 4.938 4.527 -0.089 0.000 0.355 199 F C -0.698 175.168 175.800 0.111 0.000 1.123 199 F CA -0.674 57.380 58.000 0.089 0.000 1.021 199 F CB 0.891 39.851 39.000 -0.066 0.000 1.160 199 F HN 0.192 nan 8.300 nan 0.000 0.451 200 V N 4.212 123.983 119.914 -0.238 0.000 3.046 200 V HA 0.730 4.796 4.120 -0.089 0.000 0.316 200 V C -0.756 175.313 176.094 -0.043 0.000 1.104 200 V CA -1.049 61.241 62.300 -0.017 0.000 1.006 200 V CB 2.084 33.973 31.823 0.110 0.000 1.058 200 V HN 0.867 nan 8.190 nan 0.000 0.440 201 M N 2.057 121.734 119.600 0.128 0.000 2.572 201 M HA 0.562 4.988 4.480 -0.089 0.000 0.299 201 M C -0.862 175.393 176.300 -0.075 0.000 1.205 201 M CA -0.564 54.760 55.300 0.039 0.000 0.876 201 M CB 2.700 35.300 32.600 -0.001 0.000 1.728 201 M HN 0.768 nan 8.290 nan 0.000 0.458 202 K N 1.059 121.163 120.400 -0.493 0.000 2.240 202 K HA 0.403 4.670 4.320 -0.089 0.000 0.271 202 K C 0.146 176.519 176.600 -0.377 0.000 1.018 202 K CA -0.182 55.598 56.287 -0.844 0.000 0.874 202 K CB 1.636 33.231 32.500 -1.509 0.000 1.098 202 K HN 0.767 nan 8.250 nan 0.000 0.458 203 S N 3.540 119.137 115.700 -0.171 0.000 2.154 203 S HA -0.153 4.263 4.470 -0.089 0.000 0.154 203 S C 0.831 175.348 174.600 -0.139 0.000 1.392 203 S CA 1.176 59.322 58.200 -0.089 0.000 2.418 203 S CB -0.414 62.818 63.200 0.053 0.000 0.325 203 S HN 1.029 nan 8.310 nan 0.000 0.348 204 N N 0.756 119.450 118.700 -0.010 0.000 2.300 204 N HA -0.388 4.298 4.740 -0.089 0.000 0.235 204 N C 0.033 175.534 175.510 -0.015 0.000 1.305 204 N CA 1.280 54.334 53.050 0.006 0.000 0.781 204 N CB -1.484 37.032 38.487 0.048 0.000 1.217 204 N HN 0.658 nan 8.380 nan 0.000 0.603 205 N N -1.352 117.312 118.700 -0.060 0.000 2.863 205 N HA -0.173 4.514 4.740 -0.089 0.000 0.245 205 N C -0.772 174.650 175.510 -0.146 0.000 1.001 205 N CA 1.508 54.491 53.050 -0.110 0.000 0.901 205 N CB -0.629 37.824 38.487 -0.058 0.000 1.124 205 N HN 0.566 nan 8.380 nan 0.000 0.582 206 R N -0.917 119.511 120.500 -0.119 0.000 2.573 206 R HA 0.377 4.663 4.340 -0.089 0.000 0.272 206 R C -0.447 175.669 176.300 -0.308 0.000 1.009 206 R CA -0.500 55.495 56.100 -0.175 0.000 1.059 206 R CB 0.591 30.732 30.300 -0.266 0.000 1.112 206 R HN 0.088 nan 8.270 nan 0.000 0.517 207 W N 1.413 122.555 121.300 -0.264 0.000 2.351 207 W HA 0.270 4.881 4.660 -0.083 0.000 0.311 207 W C -0.489 175.681 176.519 -0.582 0.000 1.168 207 W CA 0.009 57.172 57.345 -0.304 0.000 1.200 207 W CB 0.496 29.767 29.460 -0.314 0.000 1.221 207 W HN 0.390 nan 8.180 nan 0.000 0.519 208 Y N 1.296 121.581 120.300 -0.025 0.000 2.409 208 Y HA 0.224 4.721 4.550 -0.088 0.000 0.343 208 Y C 0.143 176.015 175.900 -0.046 0.000 0.973 208 Y CA -1.336 56.725 58.100 -0.066 0.000 1.064 208 Y CB 1.852 40.285 38.460 -0.045 0.000 1.207 208 Y HN 0.311 nan 8.280 nan 0.000 0.452 209 Q N 3.518 123.373 119.800 0.093 0.000 2.377 209 Q HA 0.211 4.497 4.340 -0.089 0.000 0.249 209 Q C 0.016 176.156 176.000 0.233 0.000 1.005 209 Q CA -0.398 55.474 55.803 0.115 0.000 0.912 209 Q CB 0.628 29.397 28.738 0.052 0.000 1.223 209 Q HN 0.756 nan 8.270 nan 0.000 0.459 210 M N 1.980 121.762 119.600 0.303 0.000 2.486 210 M HA 0.272 4.698 4.480 -0.089 0.000 0.264 210 M C 0.734 177.278 176.300 0.406 0.000 1.125 210 M CA 0.512 55.981 55.300 0.283 0.000 1.144 210 M CB 0.055 32.768 32.600 0.189 0.000 1.353 210 M HN 0.569 nan 8.290 nan 0.000 0.466 211 G N 0.367 109.493 108.800 0.543 0.000 2.694 211 G HA2 0.737 4.644 3.960 -0.089 0.000 0.290 211 G HA3 0.737 4.644 3.960 -0.089 0.000 0.290 211 G C -1.418 173.723 174.900 0.402 0.000 1.386 211 G CA -0.597 44.783 45.100 0.465 0.000 0.872 211 G HN 0.130 nan 8.290 nan 0.000 0.475 212 I N 0.536 121.302 120.570 0.327 0.000 2.465 212 I HA 0.252 4.369 4.170 -0.089 0.000 0.291 212 I C 0.001 176.281 176.117 0.273 0.000 1.014 212 I CA -1.081 60.397 61.300 0.296 0.000 1.093 212 I CB 2.396 40.525 38.000 0.214 0.000 1.267 212 I HN 0.115 nan 8.210 nan 0.000 0.431 213 V N 5.163 125.233 119.914 0.260 0.000 2.452 213 V HA -0.056 4.010 4.120 -0.089 0.000 0.286 213 V C 0.925 177.025 176.094 0.009 0.000 0.995 213 V CA 0.814 63.121 62.300 0.011 0.000 1.116 213 V CB 0.529 32.419 31.823 0.112 0.000 0.954 213 V HN 0.982 nan 8.190 nan 0.000 0.473 214 S N 5.545 121.157 115.700 -0.147 0.000 2.877 214 S HA 0.307 4.724 4.470 -0.089 0.000 0.230 214 S C 0.051 174.798 174.600 0.245 0.000 0.999 214 S CA -0.037 58.263 58.200 0.167 0.000 0.866 214 S CB 0.522 63.837 63.200 0.191 0.000 0.819 214 S HN 0.865 nan 8.310 nan 0.000 0.607 215 W N -0.169 121.089 121.300 -0.070 0.000 3.005 215 W HA 0.639 5.245 4.660 -0.090 0.000 0.343 215 W C -0.694 175.846 176.519 0.035 0.000 1.243 215 W CA -0.671 56.641 57.345 -0.056 0.000 1.186 215 W CB 0.427 29.817 29.460 -0.117 0.000 1.453 215 W HN 0.500 nan 8.180 nan 0.000 0.575 216 G N 0.651 109.660 108.800 0.349 0.000 2.579 216 G HA2 0.444 4.350 3.960 -0.089 0.000 0.292 216 G HA3 0.444 4.350 3.960 -0.089 0.000 0.292 216 G C -1.862 173.214 174.900 0.293 0.000 1.484 216 G CA -0.879 44.367 45.100 0.243 0.000 0.813 216 G HN 0.502 nan 8.290 nan 0.000 0.515 220 c N 0.959 119.605 118.600 0.076 0.000 3.074 220 c HA 0.770 5.287 4.570 -0.089 0.000 0.224 220 c C 0.176 174.303 174.090 0.061 0.000 1.988 220 c CA -0.621 55.755 56.329 0.077 0.000 1.470 220 c CB -1.457 41.112 42.510 0.098 0.000 2.762 220 c HN 0.561 nan 8.230 nan 0.000 0.502 221 R N 0.156 120.655 120.500 -0.002 0.000 2.728 221 R HA 0.165 4.451 4.340 -0.089 0.000 0.259 221 R C -2.048 174.219 176.300 -0.055 0.000 1.057 221 R CA -0.577 55.517 56.100 -0.011 0.000 0.908 221 R CB 1.085 31.384 30.300 -0.000 0.000 1.259 221 R HN 0.264 nan 8.270 nan 0.000 0.472 222 D N 0.159 120.538 120.400 -0.036 0.000 2.424 222 D HA 0.306 4.892 4.640 -0.089 0.000 0.244 222 D C 1.245 177.498 176.300 -0.078 0.000 1.134 222 D CA 1.750 55.721 54.000 -0.050 0.000 0.881 222 D CB 0.569 41.362 40.800 -0.011 0.000 1.191 222 D HN 0.756 nan 8.370 nan 0.000 0.445 223 G N 1.172 109.892 108.800 -0.134 0.000 2.168 223 G HA2 -0.276 3.631 3.960 -0.089 0.000 0.263 223 G HA3 -0.276 3.631 3.960 -0.089 0.000 0.263 223 G C 0.192 174.941 174.900 -0.253 0.000 0.977 223 G CA 0.125 45.154 45.100 -0.119 0.000 0.659 223 G HN 0.393 nan 8.290 nan 0.000 0.533 224 K N -0.822 119.317 120.400 -0.435 0.000 2.281 224 K HA 0.751 5.018 4.320 -0.089 0.000 0.242 224 K C -0.786 175.336 176.600 -0.798 0.000 0.971 224 K CA -0.637 55.443 56.287 -0.345 0.000 0.834 224 K CB 1.774 34.229 32.500 -0.075 0.000 1.181 224 K HN 0.169 nan 8.250 nan 0.000 0.435 225 Y N -1.468 118.856 120.300 0.040 0.000 2.634 225 Y HA 0.488 4.985 4.550 -0.090 0.000 0.340 225 Y C 0.726 176.502 175.900 -0.207 0.000 1.058 225 Y CA -1.073 56.954 58.100 -0.121 0.000 1.081 225 Y CB 1.736 40.011 38.460 -0.309 0.000 1.295 225 Y HN 0.677 nan 8.280 nan 0.000 0.487 226 G N 0.481 109.207 108.800 -0.123 0.000 2.367 226 G HA2 0.549 4.455 3.960 -0.089 0.000 0.314 226 G HA3 0.549 4.455 3.960 -0.089 0.000 0.314 226 G C -1.699 172.742 174.900 -0.766 0.000 1.130 226 G CA -0.270 44.652 45.100 -0.297 0.000 0.864 226 G HN 0.284 nan 8.290 nan 0.000 0.486 227 F N 0.303 119.701 119.950 -0.920 0.000 2.450 227 F HA 0.593 5.066 4.527 -0.090 0.000 0.332 227 F C -0.440 174.684 175.800 -1.127 0.000 1.093 227 F CA -0.438 56.954 58.000 -1.014 0.000 1.003 227 F CB 2.113 40.059 39.000 -1.758 0.000 1.151 227 F HN 0.320 nan 8.300 nan 0.000 0.474 228 Y N -0.119 119.773 120.300 -0.680 0.000 2.512 228 Y HA 0.403 4.898 4.550 -0.091 0.000 0.348 228 Y C 0.131 175.753 175.900 -0.463 0.000 0.990 228 Y CA -1.316 56.393 58.100 -0.652 0.000 1.033 228 Y CB 1.808 39.470 38.460 -1.330 0.000 1.259 228 Y HN 0.416 nan 8.280 nan 0.000 0.461 229 T N 2.354 116.904 114.554 -0.007 0.000 2.916 229 T HA -0.037 4.259 4.350 -0.089 0.000 0.303 229 T C -0.251 174.594 174.700 0.241 0.000 1.025 229 T CA -0.038 62.143 62.100 0.134 0.000 1.142 229 T CB -0.100 68.870 68.868 0.171 0.000 0.947 229 T HN 0.444 nan 8.240 nan 0.000 0.544 230 H N 4.173 123.388 119.070 0.242 0.000 3.067 230 H HA 0.200 4.703 4.556 -0.089 0.000 0.265 230 H C 0.995 176.492 175.328 0.280 0.000 1.234 230 H CA -0.639 55.636 56.048 0.378 0.000 1.452 230 H CB -0.121 29.831 29.762 0.316 0.000 1.527 230 H HN 0.387 nan 8.280 nan 0.000 0.486 231 V N 5.862 126.069 119.914 0.489 0.000 2.287 231 V HA -0.293 3.774 4.120 -0.089 0.000 0.248 231 V C 2.212 178.534 176.094 0.378 0.000 1.053 231 V CA 1.929 64.459 62.300 0.383 0.000 1.027 231 V CB -0.901 31.118 31.823 0.326 0.000 0.646 231 V HN 0.596 nan 8.190 nan 0.000 0.447 232 F N 1.520 121.700 119.950 0.383 0.000 2.095 232 F HA -0.193 4.280 4.527 -0.090 0.000 0.298 232 F C 2.618 178.517 175.800 0.166 0.000 1.104 232 F CA 1.732 59.885 58.000 0.256 0.000 1.232 232 F CB -0.371 38.766 39.000 0.228 0.000 0.987 232 F HN -0.018 nan 8.300 nan 0.000 0.475 233 R N 0.326 120.761 120.500 -0.109 0.000 2.200 233 R HA -0.108 4.178 4.340 -0.089 0.000 0.234 233 R C 1.715 177.899 176.300 -0.194 0.000 1.127 233 R CA 1.236 57.139 56.100 -0.329 0.000 0.989 233 R CB -0.807 29.286 30.300 -0.345 0.000 0.869 233 R HN 0.391 nan 8.270 nan 0.000 0.459 234 L N 0.131 121.337 121.223 -0.028 0.000 2.769 234 L HA 0.159 4.446 4.340 -0.089 0.000 0.240 234 L C 2.061 179.012 176.870 0.136 0.000 1.163 234 L CA -0.056 54.843 54.840 0.098 0.000 0.962 234 L CB 0.109 42.282 42.059 0.189 0.000 1.258 234 L HN -0.034 nan 8.230 nan 0.000 0.513 235 K N 0.820 121.186 120.400 -0.056 0.000 2.097 235 K HA -0.172 4.094 4.320 -0.089 0.000 0.206 235 K C 1.835 178.423 176.600 -0.019 0.000 1.049 235 K CA 1.120 57.389 56.287 -0.031 0.000 0.933 235 K CB 0.289 32.723 32.500 -0.109 0.000 0.717 235 K HN 0.182 nan 8.250 nan 0.000 0.442 236 K N -0.104 120.271 120.400 -0.042 0.000 2.057 236 K HA -0.213 4.054 4.320 -0.089 0.000 0.207 236 K C 1.848 178.470 176.600 0.036 0.000 1.049 236 K CA 1.429 57.705 56.287 -0.018 0.000 0.931 236 K CB -0.935 31.548 32.500 -0.029 0.000 0.714 236 K HN 0.395 nan 8.250 nan 0.000 0.440 237 W N 2.365 123.638 121.300 -0.044 0.000 2.363 237 W HA -0.055 4.550 4.660 -0.091 0.000 0.296 237 W C 1.813 178.282 176.519 -0.083 0.000 1.212 237 W CA 0.991 58.305 57.345 -0.052 0.000 1.260 237 W CB -0.231 29.227 29.460 -0.003 0.000 1.131 237 W HN -0.060 nan 8.180 nan 0.000 0.530 238 I N 0.563 121.054 120.570 -0.132 0.000 2.142 238 I HA -0.384 3.732 4.170 -0.089 0.000 0.240 238 I C 2.603 178.427 176.117 -0.489 0.000 1.078 238 I CA 1.925 62.977 61.300 -0.412 0.000 1.343 238 I CB -0.753 37.184 38.000 -0.104 0.000 1.046 238 I HN 0.042 nan 8.210 nan 0.000 0.405 239 Q N 0.513 120.137 119.800 -0.294 0.000 2.061 239 Q HA -0.298 3.988 4.340 -0.089 0.000 0.204 239 Q C 2.202 178.002 176.000 -0.333 0.000 0.984 239 Q CA 2.062 57.703 55.803 -0.269 0.000 0.846 239 Q CB -0.132 28.514 28.738 -0.154 0.000 0.902 239 Q HN 0.281 nan 8.270 nan 0.000 0.421 240 K N -0.037 120.169 120.400 -0.322 0.000 2.001 240 K HA -0.214 4.053 4.320 -0.089 0.000 0.214 240 K C 2.005 178.330 176.600 -0.457 0.000 1.050 240 K CA 1.752 57.843 56.287 -0.328 0.000 0.934 240 K CB -0.474 31.874 32.500 -0.253 0.000 0.718 240 K HN 0.233 nan 8.250 nan 0.000 0.443 241 V N 0.191 119.709 119.914 -0.659 0.000 2.407 241 V HA -0.174 3.893 4.120 -0.089 0.000 0.248 241 V C 1.922 177.660 176.094 -0.593 0.000 1.055 241 V CA 1.811 63.726 62.300 -0.641 0.000 1.049 241 V CB -0.313 30.986 31.823 -0.873 0.000 0.662 241 V HN 0.389 nan 8.190 nan 0.000 0.455 242 I N 1.907 122.029 120.570 -0.746 0.000 2.394 242 I HA -0.165 3.952 4.170 -0.089 0.000 0.251 242 I C 2.338 178.268 176.117 -0.312 0.000 1.136 242 I CA 2.006 62.865 61.300 -0.736 0.000 1.425 242 I CB -0.410 37.080 38.000 -0.851 0.000 1.079 242 I HN 0.598 nan 8.210 nan 0.000 0.425 243 D N 0.035 120.255 120.400 -0.300 0.000 2.162 243 D HA -0.279 4.308 4.640 -0.089 0.000 0.203 243 D C 2.001 178.170 176.300 -0.219 0.000 0.967 243 D CA 0.777 54.657 54.000 -0.200 0.000 0.840 243 D CB -0.637 40.070 40.800 -0.154 0.000 0.972 243 D HN 0.389 nan 8.370 nan 0.000 0.482 244 Q N -0.784 118.787 119.800 -0.380 0.000 2.435 244 Q HA -0.011 4.275 4.340 -0.089 0.000 0.207 244 Q C 0.084 175.701 176.000 -0.638 0.000 0.956 244 Q CA 0.651 56.099 55.803 -0.591 0.000 0.917 244 Q CB 0.019 28.230 28.738 -0.879 0.000 0.997 244 Q HN 0.383 nan 8.270 nan 0.000 0.497 245 F N -1.879 118.051 119.950 -0.033 0.000 2.880 245 F HA 0.469 4.943 4.527 -0.089 0.000 0.328 245 F C 0.840 176.777 175.800 0.228 0.000 1.146 245 F CA 0.023 58.082 58.000 0.097 0.000 1.135 245 F CB 1.490 40.570 39.000 0.132 0.000 1.151 245 F HN 0.147 nan 8.300 nan 0.000 0.523 246 G N 0.410 109.409 108.800 0.332 0.000 1.775 246 G HA2 0.186 4.092 3.960 -0.089 0.000 0.059 246 G HA3 0.186 4.092 3.960 -0.089 0.000 0.059 246 G C -0.175 174.952 174.900 0.379 0.000 1.152 246 G CA 0.148 45.470 45.100 0.370 0.000 1.107 246 G HN 0.390 nan 8.290 nan 0.000 0.323 247 E N 0.000 120.676 120.200 0.793 0.000 2.725 247 E HA 0.000 4.296 4.350 -0.089 0.000 0.291 247 E CA 0.000 56.812 56.400 0.686 0.000 0.976 247 E CB 0.000 29.814 29.700 0.190 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440