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 2x11_1_B DATA FIRST_RESID 32 DATA SEQUENCE VADRYAVYWN SSNPRFQRGD YHIDVcINDY LDVFcPHYED SVPEDKTERY DATA SEQUENCE VLYMVNFDGY SAcDHTSKGF KRWEcNRPHS PNGPLKFSEK FQLFTPFSLG DATA SEQUENCE FEFRPGREYF YISSAIPXDN GRRScLKLKV FVRPTNScMK 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 175.968 176.094 -0.210 0.000 1.182 32 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 32 V CB 0.000 31.503 31.823 -0.533 0.000 1.184 33 A N -0.944 121.656 122.820 -0.366 0.000 1.563 33 A HA 0.431 4.751 4.320 0.001 0.000 0.136 33 A C 0.800 178.308 177.584 -0.127 0.000 1.513 33 A CA 1.109 53.039 52.037 -0.178 0.000 2.423 33 A CB -0.157 18.759 19.000 -0.139 0.000 2.489 33 A HN 0.477 nan 8.150 nan 0.000 1.317 34 D N -0.808 119.516 120.400 -0.127 0.000 2.348 34 D HA 0.225 4.866 4.640 0.001 0.000 0.283 34 D C 0.118 176.496 176.300 0.130 0.000 1.096 34 D CA 0.221 54.253 54.000 0.053 0.000 0.863 34 D CB 0.815 41.673 40.800 0.096 0.000 1.465 34 D HN 0.351 nan 8.370 nan 0.000 0.515 35 R N 0.300 120.774 120.500 -0.043 0.000 2.494 35 R HA 0.390 4.730 4.340 0.001 0.000 0.305 35 R C -1.272 174.947 176.300 -0.135 0.000 0.959 35 R CA -0.605 55.527 56.100 0.052 0.000 0.864 35 R CB 1.670 31.975 30.300 0.007 0.000 1.159 35 R HN -0.068 nan 8.270 nan 0.000 0.446 36 Y N 0.860 121.222 120.300 0.103 0.000 2.388 36 Y HA 0.374 4.924 4.550 0.001 0.000 0.328 36 Y C 0.255 176.211 175.900 0.093 0.000 0.963 36 Y CA -0.752 57.402 58.100 0.091 0.000 1.240 36 Y CB 1.882 40.392 38.460 0.084 0.000 1.118 36 Y HN 0.634 nan 8.280 nan 0.000 0.484 37 A N 3.298 126.248 122.820 0.216 0.000 2.362 37 A HA 0.626 4.947 4.320 0.001 0.000 0.276 37 A C -0.688 177.032 177.584 0.226 0.000 1.153 37 A CA -0.407 51.772 52.037 0.237 0.000 0.813 37 A CB 0.211 19.317 19.000 0.177 0.000 1.081 37 A HN 0.532 nan 8.150 nan 0.000 0.507 38 V N 4.195 124.233 119.914 0.207 0.000 2.409 38 V HA 0.201 4.321 4.120 0.001 0.000 0.290 38 V C -1.290 175.010 176.094 0.342 0.000 1.017 38 V CA -0.326 62.148 62.300 0.289 0.000 0.841 38 V CB 0.789 32.747 31.823 0.225 0.000 1.003 38 V HN 0.767 nan 8.190 nan 0.000 0.426 39 Y N 3.622 124.212 120.300 0.484 0.000 2.556 39 Y HA 0.174 4.724 4.550 0.001 0.000 0.352 39 Y C 0.459 176.679 175.900 0.532 0.000 1.006 39 Y CA -0.148 58.216 58.100 0.439 0.000 1.277 39 Y CB 0.656 39.256 38.460 0.233 0.000 1.136 39 Y HN 0.689 nan 8.280 nan 0.000 0.523 40 W N 7.626 129.126 121.300 0.333 0.000 1.606 40 W HA 0.126 4.787 4.660 0.001 0.000 0.455 40 W C -0.868 175.628 176.519 -0.037 0.000 0.711 40 W CA -0.266 57.079 57.345 0.001 0.000 1.876 40 W CB -0.303 29.112 29.460 -0.075 0.000 1.776 40 W HN 0.718 nan 8.180 nan 0.000 0.229 41 N N -0.713 118.032 118.700 0.075 0.000 2.416 41 N HA 0.160 4.901 4.740 0.001 0.000 0.276 41 N C 0.292 175.843 175.510 0.068 0.000 1.261 41 N CA -0.351 52.801 53.050 0.170 0.000 0.790 41 N CB 1.101 39.742 38.487 0.257 0.000 1.554 41 N HN -0.093 nan 8.380 nan 0.000 0.481 42 S N -0.385 115.400 115.700 0.142 0.000 2.547 42 S HA -0.068 4.402 4.470 0.001 0.000 0.235 42 S C 0.834 175.507 174.600 0.121 0.000 0.980 42 S CA 0.767 59.033 58.200 0.110 0.000 0.941 42 S CB -0.611 62.681 63.200 0.154 0.000 0.763 42 S HN 0.494 nan 8.310 nan 0.000 0.532 43 S N 1.858 117.638 115.700 0.132 0.000 2.496 43 S HA 0.164 4.634 4.470 0.001 0.000 0.224 43 S C 0.687 175.345 174.600 0.097 0.000 0.996 43 S CA -0.217 58.045 58.200 0.104 0.000 0.927 43 S CB -0.473 62.784 63.200 0.094 0.000 0.774 43 S HN 0.635 nan 8.310 nan 0.000 0.524 44 N N 2.617 121.407 118.700 0.150 0.000 2.452 44 N HA 0.092 4.832 4.740 0.001 0.000 0.266 44 N C -2.134 173.437 175.510 0.102 0.000 1.209 44 N CA -1.722 51.423 53.050 0.160 0.000 0.929 44 N CB 1.218 39.915 38.487 0.349 0.000 1.063 44 N HN -0.041 nan 8.380 nan 0.000 0.472 45 P HA -0.107 nan 4.420 nan 0.000 0.216 45 P C 1.147 178.381 177.300 -0.111 0.000 1.150 45 P CA 1.077 64.156 63.100 -0.035 0.000 0.837 45 P CB 0.334 31.998 31.700 -0.059 0.000 0.786 46 R N -1.295 119.054 120.500 -0.252 0.000 2.091 46 R HA -0.099 4.241 4.340 0.001 0.000 0.238 46 R C 2.145 178.145 176.300 -0.499 0.000 1.136 46 R CA 1.388 57.113 56.100 -0.625 0.000 0.959 46 R CB -1.488 28.043 30.300 -1.282 0.000 0.856 46 R HN 0.315 nan 8.270 nan 0.000 0.437 47 F N 1.155 121.038 119.950 -0.112 0.000 2.416 47 F HA 0.027 4.554 4.527 0.001 0.000 0.296 47 F C 2.350 178.132 175.800 -0.029 0.000 1.099 47 F CA 0.686 58.674 58.000 -0.020 0.000 1.427 47 F CB -0.222 38.729 39.000 -0.083 0.000 1.079 47 F HN -0.002 nan 8.300 nan 0.000 0.536 48 Q N -0.213 119.662 119.800 0.125 0.000 2.436 48 Q HA -0.058 4.283 4.340 0.001 0.000 0.209 48 Q C 1.753 177.777 176.000 0.040 0.000 0.965 48 Q CA 0.619 56.466 55.803 0.074 0.000 0.910 48 Q CB -0.038 28.732 28.738 0.053 0.000 0.980 48 Q HN 0.407 nan 8.270 nan 0.000 0.491 49 R N -1.061 119.448 120.500 0.014 0.000 2.280 49 R HA 0.084 4.425 4.340 0.001 0.000 0.195 49 R C 1.264 177.588 176.300 0.041 0.000 0.935 49 R CA 0.618 56.723 56.100 0.008 0.000 1.033 49 R CB 0.450 30.732 30.300 -0.031 0.000 0.964 49 R HN 0.330 nan 8.270 nan 0.000 0.489 50 G N 2.429 111.272 108.800 0.072 0.000 2.212 50 G HA2 -0.303 3.658 3.960 0.001 0.000 0.266 50 G HA3 -0.303 3.658 3.960 0.001 0.000 0.266 50 G C 0.186 175.169 174.900 0.138 0.000 0.978 50 G CA 0.867 46.026 45.100 0.099 0.000 0.632 50 G HN 0.554 nan 8.290 nan 0.000 0.537 51 D N -1.059 119.425 120.400 0.141 0.000 2.670 51 D HA 0.271 4.912 4.640 0.001 0.000 0.255 51 D C 0.319 176.787 176.300 0.279 0.000 1.286 51 D CA -1.165 52.955 54.000 0.201 0.000 0.830 51 D CB -0.279 40.603 40.800 0.137 0.000 1.065 51 D HN 0.205 nan 8.370 nan 0.000 0.486 52 Y N 3.691 124.031 120.300 0.066 0.000 2.729 52 Y HA 0.184 4.734 4.550 0.001 0.000 0.331 52 Y C 0.220 176.202 175.900 0.137 0.000 1.208 52 Y CA -0.193 57.883 58.100 -0.040 0.000 1.521 52 Y CB -0.315 37.898 38.460 -0.412 0.000 1.233 52 Y HN 0.354 nan 8.280 nan 0.000 0.539 53 H N 6.378 125.674 119.070 0.377 0.000 3.046 53 H HA 0.577 5.133 4.556 0.001 0.000 0.361 53 H C -1.595 173.801 175.328 0.114 0.000 1.235 53 H CA -1.131 55.008 56.048 0.152 0.000 1.146 53 H CB 1.249 31.079 29.762 0.114 0.000 1.859 53 H HN 0.607 nan 8.280 nan 0.000 0.548 54 I N 0.083 120.516 120.570 -0.227 0.000 2.545 54 I HA 0.439 4.610 4.170 0.001 0.000 0.292 54 I C -1.265 174.669 176.117 -0.305 0.000 1.040 54 I CA -0.917 60.168 61.300 -0.359 0.000 1.068 54 I CB 2.653 40.429 38.000 -0.374 0.000 1.251 54 I HN 0.277 nan 8.210 nan 0.000 0.424 55 D N 6.651 126.881 120.400 -0.284 0.000 2.359 55 D HA 0.432 5.073 4.640 0.001 0.000 0.230 55 D C 0.035 176.125 176.300 -0.351 0.000 1.118 55 D CA 0.032 53.944 54.000 -0.146 0.000 0.844 55 D CB 2.307 43.145 40.800 0.063 0.000 1.059 55 D HN 0.564 nan 8.370 nan 0.000 0.493 56 V N -0.564 119.064 119.914 -0.475 0.000 3.113 56 V HA 0.726 4.846 4.120 0.001 0.000 0.316 56 V C -0.259 175.614 176.094 -0.369 0.000 1.125 56 V CA -0.719 61.288 62.300 -0.488 0.000 1.026 56 V CB 1.910 33.267 31.823 -0.777 0.000 1.080 56 V HN 0.520 nan 8.190 nan 0.000 0.444 57 c N 2.073 120.545 118.600 -0.213 0.000 2.562 57 c HA 0.644 5.215 4.570 0.001 0.000 0.332 57 c C 0.195 174.199 174.090 -0.143 0.000 1.201 57 c CA -0.789 55.438 56.329 -0.170 0.000 1.803 57 c CB 1.181 43.645 42.510 -0.075 0.000 2.328 57 c HN 0.826 nan 8.230 nan 0.000 0.500 58 I N 3.591 124.089 120.570 -0.121 0.000 2.919 58 I HA -0.018 4.152 4.170 0.001 0.000 0.303 58 I C 0.895 176.975 176.117 -0.060 0.000 1.221 58 I CA 1.241 62.493 61.300 -0.080 0.000 1.444 58 I CB -0.418 37.543 38.000 -0.066 0.000 1.331 58 I HN 0.806 nan 8.210 nan 0.000 0.572 59 N N 2.118 120.767 118.700 -0.085 0.000 2.984 59 N HA -0.160 4.580 4.740 0.001 0.000 0.227 59 N C 0.021 175.383 175.510 -0.247 0.000 0.903 59 N CA 0.877 53.828 53.050 -0.165 0.000 0.995 59 N CB -1.014 37.431 38.487 -0.070 0.000 1.065 59 N HN 0.589 nan 8.380 nan 0.000 0.585 60 D N -0.305 120.054 120.400 -0.069 0.000 2.371 60 D HA 0.272 4.912 4.640 0.001 0.000 0.242 60 D C 0.365 176.628 176.300 -0.061 0.000 1.218 60 D CA 0.488 54.538 54.000 0.084 0.000 0.945 60 D CB 0.260 41.206 40.800 0.243 0.000 1.137 60 D HN 0.096 nan 8.370 nan 0.000 0.464 61 Y N -0.389 120.032 120.300 0.202 0.000 2.524 61 Y HA 0.441 4.991 4.550 0.001 0.000 0.344 61 Y C -0.183 175.779 175.900 0.103 0.000 1.012 61 Y CA -1.214 56.893 58.100 0.011 0.000 1.068 61 Y CB 1.548 39.983 38.460 -0.041 0.000 1.249 61 Y HN 0.082 nan 8.280 nan 0.000 0.468 62 L N 3.484 124.706 121.223 -0.001 0.000 2.319 62 L HA 0.552 4.892 4.340 0.001 0.000 0.281 62 L C -1.436 175.343 176.870 -0.152 0.000 1.005 62 L CA -0.586 54.254 54.840 0.000 0.000 0.828 62 L CB 0.890 42.899 42.059 -0.082 0.000 1.227 62 L HN 0.502 nan 8.230 nan 0.000 0.415 63 D N 5.160 125.490 120.400 -0.116 0.000 2.454 63 D HA 0.260 4.900 4.640 0.001 0.000 0.225 63 D C -0.507 175.545 176.300 -0.413 0.000 1.081 63 D CA -0.007 53.790 54.000 -0.339 0.000 0.864 63 D CB 1.915 42.545 40.800 -0.283 0.000 1.040 63 D HN 0.273 nan 8.370 nan 0.000 0.517 64 V N 3.424 123.010 119.914 -0.548 0.000 2.408 64 V HA 0.196 4.317 4.120 0.001 0.000 0.267 64 V C 0.021 175.838 176.094 -0.462 0.000 1.047 64 V CA -0.372 61.706 62.300 -0.370 0.000 0.937 64 V CB -0.037 31.499 31.823 -0.479 0.000 0.999 64 V HN 0.285 nan 8.190 nan 0.000 0.472 65 F N 3.598 123.439 119.950 -0.180 0.000 2.334 65 F HA 0.380 4.908 4.527 0.001 0.000 0.367 65 F C 0.907 176.737 175.800 0.050 0.000 1.115 65 F CA -0.433 57.464 58.000 -0.172 0.000 1.116 65 F CB 0.620 39.355 39.000 -0.443 0.000 1.230 65 F HN 0.406 nan 8.300 nan 0.000 0.484 66 c N 5.176 123.883 118.600 0.177 0.000 2.703 66 c HA 0.134 4.705 4.570 0.001 0.000 0.411 66 c C -1.652 172.601 174.090 0.272 0.000 1.290 66 c CA -1.018 55.458 56.329 0.245 0.000 2.054 66 c CB -0.380 42.249 42.510 0.199 0.000 2.732 66 c HN 0.507 nan 8.230 nan 0.000 0.650 67 P HA 0.007 nan 4.420 nan 0.000 0.263 67 P C -0.927 176.372 177.300 -0.002 0.000 1.195 67 P CA 0.835 64.016 63.100 0.135 0.000 0.762 67 P CB 0.143 32.007 31.700 0.273 0.000 0.799 68 H N 2.980 121.857 119.070 -0.321 0.000 2.547 68 H HA 0.514 5.071 4.556 0.001 0.000 0.342 68 H C -1.150 173.893 175.328 -0.476 0.000 1.048 68 H CA -0.453 55.442 56.048 -0.255 0.000 1.204 68 H CB 0.565 30.289 29.762 -0.065 0.000 1.493 68 H HN 0.247 nan 8.280 nan 0.000 0.511 69 Y N 1.752 121.753 120.300 -0.498 0.000 2.485 69 Y HA 0.278 4.829 4.550 0.001 0.000 0.345 69 Y C 0.551 176.285 175.900 -0.277 0.000 0.998 69 Y CA -1.100 56.824 58.100 -0.293 0.000 1.059 69 Y CB 1.333 39.677 38.460 -0.193 0.000 1.234 69 Y HN 0.607 nan 8.280 nan 0.000 0.461 70 E N 1.345 121.593 120.200 0.081 0.000 2.428 70 E HA -0.051 4.300 4.350 0.001 0.000 0.257 70 E C -0.066 176.658 176.600 0.207 0.000 1.197 70 E CA -0.113 56.357 56.400 0.116 0.000 0.974 70 E CB 0.552 30.308 29.700 0.094 0.000 0.976 70 E HN 0.660 nan 8.360 nan 0.000 0.463 71 D N 0.266 120.719 120.400 0.088 0.000 2.350 71 D HA -0.084 4.557 4.640 0.001 0.000 0.216 71 D C 0.703 176.986 176.300 -0.028 0.000 0.968 71 D CA 0.752 54.710 54.000 -0.071 0.000 0.894 71 D CB -0.045 40.692 40.800 -0.105 0.000 0.909 71 D HN 0.242 nan 8.370 nan 0.000 0.520 72 S N 0.255 115.977 115.700 0.037 0.000 2.849 72 S HA 0.333 4.804 4.470 0.001 0.000 0.244 72 S C 0.001 174.628 174.600 0.044 0.000 1.297 72 S CA -0.603 57.613 58.200 0.027 0.000 1.241 72 S CB 0.078 63.295 63.200 0.028 0.000 0.958 72 S HN -0.163 nan 8.310 nan 0.000 0.489 73 V N 1.947 121.896 119.914 0.057 0.000 2.668 73 V HA 0.371 4.491 4.120 0.001 0.000 0.304 73 V C -2.206 173.897 176.094 0.014 0.000 1.071 73 V CA -1.688 60.633 62.300 0.035 0.000 0.894 73 V CB 2.055 33.896 31.823 0.030 0.000 1.008 73 V HN 0.153 nan 8.190 nan 0.000 0.425 74 P HA -0.002 nan 4.420 nan 0.000 0.242 74 P C 0.562 177.845 177.300 -0.028 0.000 1.198 74 P CA 0.437 63.525 63.100 -0.021 0.000 0.756 74 P CB -0.061 31.623 31.700 -0.026 0.000 0.911 75 E N -1.929 118.246 120.200 -0.042 0.000 2.722 75 E HA -0.252 4.099 4.350 0.001 0.000 0.265 75 E C 0.301 176.840 176.600 -0.101 0.000 1.081 75 E CA 0.505 56.864 56.400 -0.068 0.000 0.781 75 E CB -1.000 28.710 29.700 0.017 0.000 1.372 75 E HN 0.455 nan 8.360 nan 0.000 0.423 76 D N -0.569 119.765 120.400 -0.110 0.000 2.463 76 D HA 0.033 4.674 4.640 0.001 0.000 0.237 76 D C 1.279 177.508 176.300 -0.120 0.000 1.013 76 D CA 0.434 54.379 54.000 -0.091 0.000 0.910 76 D CB 0.165 40.931 40.800 -0.057 0.000 1.080 76 D HN 0.186 nan 8.370 nan 0.000 0.498 77 K N 0.614 120.919 120.400 -0.158 0.000 2.444 77 K HA 0.106 4.426 4.320 0.001 0.000 0.193 77 K C 0.429 176.817 176.600 -0.353 0.000 1.024 77 K CA 0.197 56.382 56.287 -0.170 0.000 1.077 77 K CB 0.405 32.836 32.500 -0.115 0.000 0.833 77 K HN -0.124 nan 8.250 nan 0.000 0.517 78 T N 2.632 116.882 114.554 -0.507 0.000 2.834 78 T HA 0.040 4.391 4.350 0.001 0.000 0.298 78 T C -0.126 174.385 174.700 -0.315 0.000 0.966 78 T CA 0.213 61.830 62.100 -0.804 0.000 1.141 78 T CB 0.508 69.032 68.868 -0.572 0.000 0.905 78 T HN 0.120 nan 8.240 nan 0.000 0.535 79 E N 3.076 123.240 120.200 -0.060 0.000 2.249 79 E HA 0.435 4.785 4.350 0.001 0.000 0.280 79 E C -0.067 176.458 176.600 -0.125 0.000 1.016 79 E CA -0.549 55.817 56.400 -0.057 0.000 0.830 79 E CB 1.289 31.070 29.700 0.135 0.000 1.081 79 E HN 0.402 nan 8.360 nan 0.000 0.395 80 R N 2.306 122.572 120.500 -0.390 0.000 2.628 80 R HA 0.477 4.818 4.340 0.001 0.000 0.288 80 R C -1.401 174.617 176.300 -0.469 0.000 0.980 80 R CA -0.756 55.185 56.100 -0.265 0.000 0.891 80 R CB 1.358 31.593 30.300 -0.110 0.000 1.188 80 R HN 0.456 nan 8.270 nan 0.000 0.450 81 Y N -0.026 120.323 120.300 0.081 0.000 2.553 81 Y HA 0.457 5.008 4.550 0.001 0.000 0.347 81 Y C -0.439 175.445 175.900 -0.027 0.000 1.019 81 Y CA -1.005 57.129 58.100 0.057 0.000 1.032 81 Y CB 2.099 40.600 38.460 0.067 0.000 1.284 81 Y HN 0.154 nan 8.280 nan 0.000 0.466 82 V N 4.117 124.123 119.914 0.152 0.000 2.384 82 V HA 0.401 4.521 4.120 0.001 0.000 0.287 82 V C -0.387 175.591 176.094 -0.194 0.000 1.020 82 V CA -0.853 61.392 62.300 -0.092 0.000 0.850 82 V CB 1.138 32.895 31.823 -0.109 0.000 0.987 82 V HN 0.520 nan 8.190 nan 0.000 0.436 83 L N 5.399 126.386 121.223 -0.393 0.000 2.289 83 L HA 0.579 4.920 4.340 0.001 0.000 0.285 83 L C -1.032 175.541 176.870 -0.496 0.000 1.049 83 L CA -0.477 54.155 54.840 -0.346 0.000 0.804 83 L CB 1.011 42.860 42.059 -0.350 0.000 1.195 83 L HN 0.549 nan 8.230 nan 0.000 0.428 84 Y N 2.030 122.291 120.300 -0.066 0.000 2.446 84 Y HA 0.422 4.973 4.550 0.001 0.000 0.345 84 Y C 0.178 176.099 175.900 0.035 0.000 0.984 84 Y CA -0.695 57.378 58.100 -0.045 0.000 1.058 84 Y CB 2.254 40.709 38.460 -0.008 0.000 1.220 84 Y HN 0.490 nan 8.280 nan 0.000 0.455 85 M N 5.535 125.193 119.600 0.097 0.000 2.084 85 M HA 0.595 5.075 4.480 0.001 0.000 0.351 85 M C -1.216 175.211 176.300 0.211 0.000 1.240 85 M CA -0.535 54.732 55.300 -0.055 0.000 1.083 85 M CB 0.030 32.441 32.600 -0.315 0.000 1.593 85 M HN 0.622 nan 8.290 nan 0.000 0.463 86 V N 3.261 123.302 119.914 0.212 0.000 3.156 86 V HA 0.677 4.798 4.120 0.001 0.000 0.311 86 V C -0.496 175.759 176.094 0.268 0.000 1.208 86 V CA -1.048 61.410 62.300 0.263 0.000 1.063 86 V CB 1.682 33.648 31.823 0.237 0.000 1.098 86 V HN 0.917 nan 8.190 nan 0.000 0.452 87 N N -0.391 118.412 118.700 0.173 0.000 2.495 87 N HA 0.203 4.943 4.740 0.001 0.000 0.294 87 N C 0.660 176.091 175.510 -0.131 0.000 1.276 87 N CA -0.281 52.815 53.050 0.077 0.000 0.973 87 N CB 0.650 39.181 38.487 0.075 0.000 1.143 87 N HN 0.670 nan 8.380 nan 0.000 0.589 88 F N 1.067 120.731 119.950 -0.477 0.000 1.988 88 F HA -0.178 4.349 4.527 0.001 0.000 0.296 88 F C 1.762 177.482 175.800 -0.133 0.000 1.178 88 F CA 1.953 59.670 58.000 -0.470 0.000 1.174 88 F CB -0.793 37.976 39.000 -0.385 0.000 0.963 88 F HN 0.418 nan 8.300 nan 0.000 0.489 89 D N -0.012 120.352 120.400 -0.060 0.000 2.218 89 D HA -0.229 4.412 4.640 0.001 0.000 0.194 89 D C 2.320 178.540 176.300 -0.133 0.000 1.007 89 D CA 1.589 55.515 54.000 -0.123 0.000 0.879 89 D CB -1.175 39.608 40.800 -0.028 0.000 0.918 89 D HN 0.508 nan 8.370 nan 0.000 0.449 90 G N -0.625 108.135 108.800 -0.068 0.000 2.394 90 G HA2 -0.286 3.675 3.960 0.001 0.000 0.214 90 G HA3 -0.286 3.675 3.960 0.001 0.000 0.214 90 G C 1.585 176.471 174.900 -0.022 0.000 1.176 90 G CA 0.637 45.716 45.100 -0.035 0.000 0.786 90 G HN 0.338 nan 8.290 nan 0.000 0.533 91 Y N 1.730 121.942 120.300 -0.146 0.000 2.128 91 Y HA -0.163 4.388 4.550 0.001 0.000 0.284 91 Y C 3.084 178.849 175.900 -0.225 0.000 1.154 91 Y CA 2.038 60.064 58.100 -0.123 0.000 1.149 91 Y CB -0.401 37.937 38.460 -0.203 0.000 0.976 91 Y HN 0.242 nan 8.280 nan 0.000 0.505 92 S N -0.480 114.945 115.700 -0.458 0.000 2.406 92 S HA -0.036 4.435 4.470 0.001 0.000 0.228 92 S C 1.844 176.243 174.600 -0.336 0.000 1.020 92 S CA 0.921 58.790 58.200 -0.553 0.000 0.965 92 S CB -0.585 62.155 63.200 -0.766 0.000 0.798 92 S HN 0.566 nan 8.310 nan 0.000 0.488 93 A N -0.865 121.809 122.820 -0.245 0.000 2.348 93 A HA 0.403 4.724 4.320 0.001 0.000 0.224 93 A C 1.057 178.567 177.584 -0.124 0.000 1.227 93 A CA 0.333 52.274 52.037 -0.160 0.000 0.885 93 A CB -0.921 18.001 19.000 -0.130 0.000 0.933 93 A HN 0.699 nan 8.150 nan 0.000 0.506 94 c N 0.592 119.115 118.600 -0.128 0.000 4.167 94 c HA -0.136 4.434 4.570 0.001 0.000 0.302 94 c C -0.116 173.949 174.090 -0.041 0.000 1.384 94 c CA 1.038 57.333 56.329 -0.055 0.000 2.041 94 c CB -2.604 39.886 42.510 -0.034 0.000 1.303 94 c HN 0.783 nan 8.230 nan 0.000 0.718 95 D N -1.043 119.315 120.400 -0.071 0.000 2.686 95 D HA 0.376 5.016 4.640 0.001 0.000 0.249 95 D C 0.979 177.184 176.300 -0.159 0.000 1.260 95 D CA -0.555 53.353 54.000 -0.153 0.000 0.910 95 D CB 0.780 41.480 40.800 -0.167 0.000 1.323 95 D HN 0.561 nan 8.370 nan 0.000 0.561 96 H N 1.448 120.381 119.070 -0.228 0.000 2.544 96 H HA 0.123 4.680 4.556 0.001 0.000 0.269 96 H C -0.069 175.152 175.328 -0.180 0.000 0.970 96 H CA 0.040 55.939 56.048 -0.248 0.000 1.219 96 H CB -0.414 28.968 29.762 -0.633 0.000 1.421 96 H HN 0.220 nan 8.280 nan 0.000 0.555 97 T N 2.785 116.995 114.554 -0.573 0.000 2.750 97 T HA -0.020 4.331 4.350 0.001 0.000 0.277 97 T C 0.571 175.173 174.700 -0.162 0.000 0.996 97 T CA 1.164 63.063 62.100 -0.335 0.000 1.195 97 T CB 0.040 68.715 68.868 -0.322 0.000 0.963 97 T HN 0.554 nan 8.240 nan 0.000 0.516 98 S N 2.398 118.032 115.700 -0.109 0.000 3.146 98 S HA -0.200 4.270 4.470 0.001 0.000 0.285 98 S C 0.921 175.471 174.600 -0.082 0.000 1.293 98 S CA 1.643 59.788 58.200 -0.091 0.000 1.137 98 S CB -0.749 62.404 63.200 -0.078 0.000 1.357 98 S HN 0.829 nan 8.310 nan 0.000 0.678 99 K N 0.100 120.458 120.400 -0.070 0.000 2.644 99 K HA 0.482 4.803 4.320 0.001 0.000 0.198 99 K C 0.305 176.925 176.600 0.033 0.000 1.113 99 K CA 0.512 56.785 56.287 -0.023 0.000 1.073 99 K CB 1.683 34.178 32.500 -0.009 0.000 0.811 99 K HN 0.377 nan 8.250 nan 0.000 0.508 100 G N -0.034 108.756 108.800 -0.017 0.000 2.646 100 G HA2 0.548 4.508 3.960 0.001 0.000 0.291 100 G HA3 0.548 4.508 3.960 0.001 0.000 0.291 100 G C -1.812 173.088 174.900 -0.000 0.000 1.445 100 G CA -0.736 44.440 45.100 0.127 0.000 0.814 100 G HN -0.026 nan 8.290 nan 0.000 0.495 101 F N 0.403 120.456 119.950 0.172 0.000 2.469 101 F HA 0.574 5.102 4.527 0.001 0.000 0.332 101 F C 0.653 176.504 175.800 0.086 0.000 1.103 101 F CA -1.132 56.954 58.000 0.144 0.000 0.979 101 F CB 2.279 41.376 39.000 0.161 0.000 1.137 101 F HN 0.325 nan 8.300 nan 0.000 0.463 102 K N 2.134 122.634 120.400 0.167 0.000 2.412 102 K HA 0.145 4.465 4.320 0.001 0.000 0.284 102 K C 0.681 177.084 176.600 -0.328 0.000 1.046 102 K CA -0.026 56.094 56.287 -0.278 0.000 0.999 102 K CB 0.703 33.038 32.500 -0.276 0.000 0.941 102 K HN 0.671 nan 8.250 nan 0.000 0.474 103 R N 4.120 124.259 120.500 -0.602 0.000 2.098 103 R HA 0.250 4.590 4.340 0.001 0.000 0.203 103 R C -0.427 175.200 176.300 -1.121 0.000 1.166 103 R CA 0.936 56.466 56.100 -0.949 0.000 1.090 103 R CB 0.422 29.932 30.300 -1.317 0.000 0.992 103 R HN 0.622 nan 8.270 nan 0.000 0.477 104 W N -0.149 120.786 121.300 -0.609 0.000 3.062 104 W HA 0.492 5.152 4.660 0.000 0.000 0.336 104 W C -1.013 175.055 176.519 -0.751 0.000 1.224 104 W CA -0.660 56.104 57.345 -0.967 0.000 1.159 104 W CB 1.103 29.645 29.460 -1.531 0.000 1.454 104 W HN -0.044 nan 8.180 nan 0.000 0.569 105 E N 1.035 120.970 120.200 -0.442 0.000 2.279 105 E HA 0.261 4.611 4.350 0.001 0.000 0.252 105 E C -1.128 175.533 176.600 0.103 0.000 0.894 105 E CA -0.329 55.995 56.400 -0.127 0.000 0.785 105 E CB 1.360 31.032 29.700 -0.046 0.000 1.237 105 E HN 0.180 nan 8.360 nan 0.000 0.418 106 c N 3.785 122.456 118.600 0.118 0.000 2.518 106 c HA 0.082 4.652 4.570 0.001 0.000 0.456 106 c C 1.103 175.279 174.090 0.144 0.000 1.016 106 c CA -0.559 55.900 56.329 0.216 0.000 1.210 106 c CB -2.126 40.524 42.510 0.232 0.000 1.542 106 c HN 0.599 nan 8.230 nan 0.000 0.545 107 N N 0.389 119.172 118.700 0.138 0.000 2.200 107 N HA 0.045 4.786 4.740 0.001 0.000 0.224 107 N C 0.247 175.810 175.510 0.088 0.000 1.179 107 N CA -0.076 53.028 53.050 0.090 0.000 0.877 107 N CB 0.060 38.592 38.487 0.075 0.000 1.072 107 N HN 0.456 nan 8.380 nan 0.000 0.519 108 R N 1.301 121.863 120.500 0.104 0.000 2.651 108 R HA 0.276 4.616 4.340 0.001 0.000 0.282 108 R C -1.957 174.403 176.300 0.099 0.000 1.565 108 R CA -1.314 54.845 56.100 0.099 0.000 1.661 108 R CB 1.178 31.534 30.300 0.092 0.000 1.189 108 R HN 0.095 nan 8.270 nan 0.000 0.621 109 P HA -0.105 nan 4.420 nan 0.000 0.239 109 P C -0.029 177.053 177.300 -0.365 0.000 1.184 109 P CA 0.991 64.040 63.100 -0.084 0.000 0.760 109 P CB 0.371 31.974 31.700 -0.161 0.000 0.884 110 H N -0.931 118.198 119.070 0.099 0.000 2.637 110 H HA 0.168 4.724 4.556 0.001 0.000 0.245 110 H C 0.540 175.969 175.328 0.169 0.000 1.190 110 H CA -0.352 55.735 56.048 0.065 0.000 0.934 110 H CB 0.281 30.062 29.762 0.031 0.000 1.950 110 H HN 0.123 nan 8.280 nan 0.000 0.614 111 S N 1.539 117.424 115.700 0.309 0.000 2.566 111 S HA 0.063 4.534 4.470 0.001 0.000 0.280 111 S C -1.209 173.520 174.600 0.215 0.000 1.343 111 S CA -0.888 57.432 58.200 0.200 0.000 1.036 111 S CB 1.822 65.079 63.200 0.096 0.000 0.866 111 S HN 0.129 nan 8.310 nan 0.000 0.526 112 P HA -0.074 nan 4.420 nan 0.000 0.197 112 P C -0.142 177.169 177.300 0.018 0.000 1.076 112 P CA 0.713 63.854 63.100 0.069 0.000 0.876 112 P CB -0.472 31.245 31.700 0.028 0.000 0.705 113 N N 1.299 119.982 118.700 -0.028 0.000 2.416 113 N HA 0.197 4.938 4.740 0.001 0.000 0.291 113 N C 1.185 176.614 175.510 -0.135 0.000 1.257 113 N CA 1.338 54.351 53.050 -0.062 0.000 1.043 113 N CB -1.332 37.121 38.487 -0.057 0.000 1.441 113 N HN 0.487 nan 8.380 nan 0.000 0.490 114 G N 2.811 111.481 108.800 -0.217 0.000 2.622 114 G HA2 -0.268 3.693 3.960 0.001 0.000 0.272 114 G HA3 -0.268 3.693 3.960 0.001 0.000 0.272 114 G C -2.561 171.924 174.900 -0.693 0.000 1.308 114 G CA -0.905 43.924 45.100 -0.452 0.000 0.919 114 G HN 0.404 nan 8.290 nan 0.000 0.565 115 P HA 0.323 nan 4.420 nan 0.000 0.271 115 P C 0.567 177.812 177.300 -0.091 0.000 1.218 115 P CA -0.506 62.490 63.100 -0.174 0.000 0.780 115 P CB 0.551 32.333 31.700 0.136 0.000 0.901 116 L N 2.941 124.125 121.223 -0.066 0.000 2.499 116 L HA 0.058 4.399 4.340 0.001 0.000 0.273 116 L C 0.547 177.188 176.870 -0.382 0.000 1.195 116 L CA 0.503 55.210 54.840 -0.223 0.000 0.882 116 L CB -0.017 41.944 42.059 -0.165 0.000 1.133 116 L HN 0.351 nan 8.230 nan 0.000 0.483 117 K N 4.712 124.738 120.400 -0.624 0.000 2.345 117 K HA 0.480 4.800 4.320 0.001 0.000 0.255 117 K C -1.629 174.370 176.600 -1.003 0.000 0.934 117 K CA -0.587 55.224 56.287 -0.793 0.000 0.801 117 K CB 1.340 33.353 32.500 -0.812 0.000 1.137 117 K HN 0.344 nan 8.250 nan 0.000 0.424 118 F N 0.833 120.341 119.950 -0.737 0.000 2.508 118 F HA 0.416 4.944 4.527 0.001 0.000 0.325 118 F C 0.028 175.273 175.800 -0.926 0.000 1.090 118 F CA -0.673 56.782 58.000 -0.909 0.000 0.945 118 F CB 2.429 40.478 39.000 -1.585 0.000 1.156 118 F HN 0.296 nan 8.300 nan 0.000 0.463 119 S N 1.118 116.546 115.700 -0.453 0.000 2.526 119 S HA 0.516 4.986 4.470 0.001 0.000 0.293 119 S C -1.267 173.254 174.600 -0.131 0.000 1.092 119 S CA -0.776 57.233 58.200 -0.318 0.000 0.980 119 S CB 1.990 65.070 63.200 -0.200 0.000 1.048 119 S HN 0.578 nan 8.310 nan 0.000 0.483 120 E N 1.863 121.956 120.200 -0.178 0.000 2.191 120 E HA 0.331 4.682 4.350 0.001 0.000 0.263 120 E C -1.038 175.237 176.600 -0.541 0.000 0.881 120 E CA -0.563 55.711 56.400 -0.211 0.000 0.757 120 E CB 0.928 30.504 29.700 -0.207 0.000 1.147 120 E HN 0.442 nan 8.360 nan 0.000 0.414 121 K N 4.902 125.054 120.400 -0.412 0.000 2.234 121 K HA 0.221 4.541 4.320 0.001 0.000 0.277 121 K C -0.905 175.298 176.600 -0.661 0.000 1.038 121 K CA -0.608 55.300 56.287 -0.633 0.000 0.888 121 K CB 0.389 32.650 32.500 -0.397 0.000 1.091 121 K HN 0.454 nan 8.250 nan 0.000 0.467 122 F N 5.187 124.797 119.950 -0.568 0.000 2.662 122 F HA 0.042 4.570 4.527 0.001 0.000 0.365 122 F C 0.893 176.529 175.800 -0.274 0.000 1.222 122 F CA -0.228 57.334 58.000 -0.730 0.000 1.315 122 F CB -0.245 38.284 39.000 -0.785 0.000 1.711 122 F HN 0.459 nan 8.300 nan 0.000 0.651 123 Q N -0.223 119.607 119.800 0.049 0.000 2.260 123 Q HA 0.383 4.724 4.340 0.001 0.000 0.238 123 Q C 0.514 176.528 176.000 0.024 0.000 0.948 123 Q CA -0.665 55.155 55.803 0.029 0.000 0.895 123 Q CB 1.515 30.274 28.738 0.035 0.000 1.218 123 Q HN 0.493 nan 8.270 nan 0.000 0.470 124 L N -0.285 120.843 121.223 -0.159 0.000 2.068 124 L HA 0.147 4.487 4.340 0.001 0.000 0.204 124 L C 0.202 176.640 176.870 -0.720 0.000 1.076 124 L CA 0.890 55.411 54.840 -0.532 0.000 0.753 124 L CB 0.119 41.681 42.059 -0.828 0.000 0.910 124 L HN 0.557 nan 8.230 nan 0.000 0.439 125 F N -1.256 118.727 119.950 0.056 0.000 2.547 125 F HA 0.320 4.847 4.527 0.001 0.000 0.316 125 F C 0.089 175.915 175.800 0.044 0.000 1.121 125 F CA -0.943 57.079 58.000 0.037 0.000 0.911 125 F CB 1.597 40.613 39.000 0.026 0.000 1.179 125 F HN -0.348 nan 8.300 nan 0.000 0.443 126 T N 3.320 117.998 114.554 0.207 0.000 2.856 126 T HA 0.211 4.561 4.350 0.001 0.000 0.292 126 T C -1.717 173.069 174.700 0.143 0.000 0.980 126 T CA -1.054 61.137 62.100 0.151 0.000 1.091 126 T CB 1.432 70.366 68.868 0.109 0.000 0.936 126 T HN 0.359 nan 8.240 nan 0.000 0.503 127 P HA 0.139 nan 4.420 nan 0.000 0.225 127 P C -0.140 177.257 177.300 0.162 0.000 1.156 127 P CA 0.330 63.512 63.100 0.136 0.000 0.787 127 P CB 0.197 31.978 31.700 0.135 0.000 0.802 128 F N -0.079 119.880 119.950 0.016 0.000 2.450 128 F HA 0.454 4.981 4.527 0.000 0.000 0.332 128 F C 0.587 176.372 175.800 -0.025 0.000 1.093 128 F CA -1.245 56.754 58.000 -0.002 0.000 1.003 128 F CB 1.332 40.333 39.000 0.001 0.000 1.151 128 F HN -0.379 nan 8.300 nan 0.000 0.474 129 S N 6.168 121.325 115.700 -0.905 0.000 2.673 129 S HA 0.018 4.488 4.470 0.001 0.000 0.308 129 S C 0.760 175.094 174.600 -0.443 0.000 1.246 129 S CA 0.482 58.278 58.200 -0.672 0.000 1.077 129 S CB -0.591 62.158 63.200 -0.753 0.000 0.814 129 S HN 0.945 nan 8.310 nan 0.000 0.503 130 L N 2.466 123.563 121.223 -0.209 0.000 4.496 130 L HA -0.189 4.152 4.340 0.001 0.000 0.419 130 L C 1.087 177.828 176.870 -0.216 0.000 1.139 130 L CA 0.195 54.931 54.840 -0.174 0.000 0.975 130 L CB -1.899 40.072 42.059 -0.148 0.000 2.099 130 L HN 0.911 nan 8.230 nan 0.000 0.818 131 G N -0.638 108.129 108.800 -0.054 0.000 2.744 131 G HA2 0.219 4.179 3.960 0.001 0.000 0.257 131 G HA3 0.219 4.179 3.960 0.001 0.000 0.257 131 G C -0.483 174.204 174.900 -0.355 0.000 1.244 131 G CA -0.341 44.705 45.100 -0.089 0.000 0.916 131 G HN 0.113 nan 8.290 nan 0.000 0.564 132 F N 0.125 120.023 119.950 -0.087 0.000 2.405 132 F HA 0.349 4.876 4.527 0.001 0.000 0.355 132 F C 0.842 176.455 175.800 -0.312 0.000 1.121 132 F CA -0.235 57.596 58.000 -0.282 0.000 1.112 132 F CB 1.481 40.291 39.000 -0.316 0.000 1.126 132 F HN 0.323 nan 8.300 nan 0.000 0.481 133 E N 3.026 123.050 120.200 -0.292 0.000 2.202 133 E HA 0.565 4.916 4.350 0.001 0.000 0.272 133 E C -1.352 174.929 176.600 -0.532 0.000 0.951 133 E CA -0.786 55.471 56.400 -0.238 0.000 0.813 133 E CB 1.972 31.600 29.700 -0.120 0.000 1.151 133 E HN 0.331 nan 8.360 nan 0.000 0.398 134 F N 0.662 120.545 119.950 -0.112 0.000 2.577 134 F HA 0.510 5.038 4.527 0.001 0.000 0.318 134 F C 0.201 175.978 175.800 -0.038 0.000 1.065 134 F CA -1.080 56.848 58.000 -0.121 0.000 0.929 134 F CB 1.483 40.348 39.000 -0.225 0.000 1.237 134 F HN 0.053 nan 8.300 nan 0.000 0.468 135 R N 1.292 121.962 120.500 0.283 0.000 2.670 135 R HA 0.481 4.821 4.340 0.001 0.000 0.289 135 R C -2.937 173.423 176.300 0.099 0.000 0.965 135 R CA -2.522 53.655 56.100 0.128 0.000 0.899 135 R CB 1.669 32.031 30.300 0.103 0.000 1.173 135 R HN 0.213 nan 8.270 nan 0.000 0.456 136 P HA 0.064 nan 4.420 nan 0.000 0.265 136 P C 0.646 177.914 177.300 -0.054 0.000 1.193 136 P CA 0.731 63.793 63.100 -0.063 0.000 0.765 136 P CB 0.512 32.178 31.700 -0.058 0.000 0.823 137 G N 1.157 109.871 108.800 -0.142 0.000 2.159 137 G HA2 -0.254 3.706 3.960 0.001 0.000 0.256 137 G HA3 -0.254 3.706 3.960 0.001 0.000 0.256 137 G C 0.213 175.163 174.900 0.084 0.000 0.977 137 G CA -0.163 44.924 45.100 -0.023 0.000 0.652 137 G HN 0.529 nan 8.290 nan 0.000 0.531 138 R N 0.377 120.881 120.500 0.006 0.000 2.720 138 R HA 0.730 5.070 4.340 0.001 0.000 0.272 138 R C 0.107 176.362 176.300 -0.076 0.000 0.991 138 R CA -0.486 55.590 56.100 -0.040 0.000 1.010 138 R CB 0.974 31.199 30.300 -0.126 0.000 1.141 138 R HN 0.383 nan 8.270 nan 0.000 0.494 139 E N 1.002 121.053 120.200 -0.247 0.000 2.207 139 E HA 0.371 4.721 4.350 0.001 0.000 0.270 139 E C -1.110 175.002 176.600 -0.814 0.000 0.927 139 E CA -0.574 55.629 56.400 -0.328 0.000 0.799 139 E CB 1.651 31.260 29.700 -0.152 0.000 1.172 139 E HN 0.370 nan 8.360 nan 0.000 0.404 140 Y N 0.664 120.575 120.300 -0.649 0.000 2.553 140 Y HA 0.507 5.058 4.550 0.001 0.000 0.347 140 Y C -0.818 174.524 175.900 -0.929 0.000 1.019 140 Y CA -0.948 56.850 58.100 -0.503 0.000 1.032 140 Y CB 1.391 39.858 38.460 0.010 0.000 1.284 140 Y HN 0.368 nan 8.280 nan 0.000 0.466 141 F N 0.940 120.876 119.950 -0.024 0.000 2.569 141 F HA 0.607 5.134 4.527 0.001 0.000 0.312 141 F C -1.394 174.339 175.800 -0.112 0.000 1.109 141 F CA -1.482 56.505 58.000 -0.022 0.000 0.919 141 F CB 1.447 40.406 39.000 -0.068 0.000 1.211 141 F HN 0.256 nan 8.300 nan 0.000 0.446 142 Y N 3.508 124.151 120.300 0.571 0.000 2.391 142 Y HA 0.743 5.293 4.550 0.001 0.000 0.341 142 Y C -0.030 176.271 175.900 0.668 0.000 0.965 142 Y CA -1.307 57.108 58.100 0.525 0.000 1.067 142 Y CB 1.940 40.688 38.460 0.480 0.000 1.199 142 Y HN 0.541 nan 8.280 nan 0.000 0.450 143 I N -0.369 120.594 120.570 0.656 0.000 3.108 143 I HA 0.968 5.138 4.170 0.001 0.000 0.312 143 I C -0.764 175.673 176.117 0.533 0.000 1.095 143 I CA -0.997 60.653 61.300 0.583 0.000 1.000 143 I CB 2.664 40.887 38.000 0.372 0.000 1.229 143 I HN 0.521 nan 8.210 nan 0.000 0.454 144 S N 1.492 117.487 115.700 0.493 0.000 2.549 144 S HA 0.764 5.234 4.470 0.001 0.000 0.280 144 S C -0.682 174.150 174.600 0.387 0.000 1.109 144 S CA -0.478 57.965 58.200 0.405 0.000 0.905 144 S CB 1.617 65.040 63.200 0.372 0.000 1.081 144 S HN 0.967 nan 8.310 nan 0.000 0.477 145 S N 1.196 117.153 115.700 0.428 0.000 2.552 145 S HA 0.781 5.251 4.470 0.001 0.000 0.314 145 S C 0.079 174.919 174.600 0.400 0.000 1.099 145 S CA -0.707 57.716 58.200 0.372 0.000 1.070 145 S CB 0.992 64.373 63.200 0.301 0.000 0.998 145 S HN 1.527 nan 8.310 nan 0.000 0.474 146 A N 3.680 126.719 122.820 0.366 0.000 2.540 146 A HA 0.367 4.687 4.320 0.001 0.000 0.239 146 A C 1.185 178.805 177.584 0.061 0.000 1.061 146 A CA -0.475 51.642 52.037 0.133 0.000 0.758 146 A CB -0.439 18.604 19.000 0.071 0.000 0.991 146 A HN 0.961 nan 8.150 nan 0.000 0.502 147 I N 2.794 123.348 120.570 -0.026 0.000 2.163 147 I HA -0.055 4.116 4.170 0.001 0.000 0.240 147 I C -0.824 175.293 176.117 0.000 0.000 1.081 147 I CA 0.646 61.948 61.300 0.003 0.000 1.353 147 I CB -1.223 36.767 38.000 -0.017 0.000 1.054 147 I HN 0.539 nan 8.210 nan 0.000 0.407 151 N N 1.161 119.895 118.700 0.057 0.000 2.482 151 N HA 0.185 4.926 4.740 0.001 0.000 0.179 151 N C 1.314 176.853 175.510 0.048 0.000 1.039 151 N CA 1.095 54.176 53.050 0.052 0.000 0.884 151 N CB 1.264 39.793 38.487 0.070 0.000 1.113 151 N HN 0.629 nan 8.380 nan 0.000 0.440 152 G N -0.090 108.743 108.800 0.055 0.000 4.386 152 G HA2 -0.037 3.924 3.960 0.001 0.000 0.219 152 G HA3 -0.037 3.924 3.960 0.001 0.000 0.219 152 G C 0.147 175.073 174.900 0.045 0.000 0.758 152 G CA -0.226 44.900 45.100 0.042 0.000 0.861 152 G HN 0.113 nan 8.290 nan 0.000 0.642 153 R N -0.490 120.050 120.500 0.066 0.000 3.953 153 R HA -0.230 4.110 4.340 0.001 0.000 0.340 153 R C 1.796 178.122 176.300 0.043 0.000 1.195 153 R CA 1.429 57.569 56.100 0.067 0.000 0.929 153 R CB -1.343 28.986 30.300 0.049 0.000 1.402 153 R HN 0.544 nan 8.270 nan 0.000 0.540 154 R N 0.647 121.171 120.500 0.040 0.000 1.240 154 R HA 0.088 4.429 4.340 0.001 0.000 0.091 154 R C 0.509 176.820 176.300 0.019 0.000 0.586 154 R CA 0.958 57.071 56.100 0.022 0.000 1.956 154 R CB -0.161 30.153 30.300 0.023 0.000 0.524 154 R HN -0.034 nan 8.270 nan 0.000 0.749 155 S N 2.038 117.751 115.700 0.022 0.000 3.517 155 S HA 0.093 4.564 4.470 0.001 0.000 0.284 155 S C 0.358 174.980 174.600 0.036 0.000 1.260 155 S CA -0.715 57.493 58.200 0.014 0.000 0.975 155 S CB -0.819 62.389 63.200 0.014 0.000 1.540 155 S HN 0.436 nan 8.310 nan 0.000 0.506 156 c N 2.719 121.344 118.600 0.042 0.000 2.727 156 c HA 0.400 4.971 4.570 0.001 0.000 0.401 156 c C 0.720 174.837 174.090 0.046 0.000 1.294 156 c CA -1.401 54.976 56.329 0.080 0.000 2.134 156 c CB -0.981 41.600 42.510 0.118 0.000 2.724 156 c HN 0.658 nan 8.230 nan 0.000 0.677 157 L N 3.019 124.238 121.223 -0.007 0.000 2.410 157 L HA 0.369 4.709 4.340 0.001 0.000 0.273 157 L C 0.606 177.498 176.870 0.037 0.000 1.152 157 L CA 0.500 55.232 54.840 -0.181 0.000 0.855 157 L CB -0.015 41.552 42.059 -0.819 0.000 1.129 157 L HN 0.936 nan 8.230 nan 0.000 0.463 158 K N 3.311 123.810 120.400 0.166 0.000 2.512 158 K HA 0.828 5.148 4.320 0.001 0.000 0.263 158 K C -1.648 175.265 176.600 0.523 0.000 0.966 158 K CA -1.063 55.468 56.287 0.406 0.000 0.851 158 K CB 2.594 35.224 32.500 0.217 0.000 1.395 158 K HN 0.312 nan 8.250 nan 0.000 0.440 159 L N 0.706 122.359 121.223 0.717 0.000 2.470 159 L HA 0.460 4.801 4.340 0.001 0.000 0.268 159 L C -1.471 175.713 176.870 0.523 0.000 0.964 159 L CA -0.377 54.762 54.840 0.500 0.000 0.839 159 L CB 2.099 44.396 42.059 0.396 0.000 1.276 159 L HN 0.771 nan 8.230 nan 0.000 0.403 160 K N 4.274 124.859 120.400 0.308 0.000 2.185 160 K HA 0.646 4.966 4.320 0.001 0.000 0.269 160 K C -1.670 174.945 176.600 0.024 0.000 0.987 160 K CA -0.571 55.723 56.287 0.012 0.000 0.865 160 K CB 1.610 34.096 32.500 -0.023 0.000 1.090 160 K HN 0.553 nan 8.250 nan 0.000 0.450 161 V N 5.870 125.737 119.914 -0.079 0.000 2.357 161 V HA 0.273 4.393 4.120 0.001 0.000 0.284 161 V C -0.695 175.361 176.094 -0.063 0.000 1.018 161 V CA -0.843 61.424 62.300 -0.054 0.000 0.841 161 V CB 0.776 32.614 31.823 0.025 0.000 0.991 161 V HN 0.619 nan 8.190 nan 0.000 0.437 162 F N 6.430 126.262 119.950 -0.197 0.000 2.313 162 F HA 0.527 5.055 4.527 0.001 0.000 0.369 162 F C 0.094 175.770 175.800 -0.207 0.000 1.109 162 F CA -0.916 56.989 58.000 -0.159 0.000 1.132 162 F CB 1.050 40.011 39.000 -0.065 0.000 1.291 162 F HN 0.280 nan 8.300 nan 0.000 0.496 163 V N 7.563 127.130 119.914 -0.578 0.000 2.403 163 V HA 0.166 4.287 4.120 0.001 0.000 0.265 163 V C 0.787 176.312 176.094 -0.948 0.000 1.034 163 V CA -0.327 61.588 62.300 -0.641 0.000 1.036 163 V CB -0.521 31.138 31.823 -0.273 0.000 1.032 163 V HN 0.602 nan 8.190 nan 0.000 0.478 164 R N 6.591 126.561 120.500 -0.884 0.000 2.698 164 R HA 0.162 4.503 4.340 0.001 0.000 0.266 164 R C -2.128 173.952 176.300 -0.368 0.000 1.026 164 R CA -1.164 54.504 56.100 -0.719 0.000 1.102 164 R CB 0.120 30.221 30.300 -0.332 0.000 0.978 164 R HN 0.467 nan 8.270 nan 0.000 0.436 165 P HA -0.085 nan 4.420 nan 0.000 0.269 165 P C 0.692 177.955 177.300 -0.063 0.000 1.217 165 P CA 0.128 63.180 63.100 -0.080 0.000 0.783 165 P CB 0.453 32.154 31.700 0.002 0.000 0.898 166 T N -1.081 113.450 114.554 -0.039 0.000 2.759 166 T HA -0.258 4.092 4.350 0.001 0.000 0.269 166 T C 1.579 176.270 174.700 -0.014 0.000 1.042 166 T CA 1.853 63.937 62.100 -0.026 0.000 1.140 166 T CB -1.137 67.725 68.868 -0.011 0.000 0.864 166 T HN 0.393 nan 8.240 nan 0.000 0.455 167 N N 1.336 120.034 118.700 -0.004 0.000 2.149 167 N HA -0.105 4.636 4.740 0.001 0.000 0.188 167 N C 1.844 177.357 175.510 0.006 0.000 1.019 167 N CA 1.732 54.785 53.050 0.006 0.000 0.857 167 N CB -0.504 37.992 38.487 0.014 0.000 0.997 167 N HN 0.474 nan 8.380 nan 0.000 0.426 168 S N -1.042 114.658 115.700 0.001 0.000 2.425 168 S HA 0.066 4.537 4.470 0.001 0.000 0.225 168 S C 0.672 175.269 174.600 -0.004 0.000 1.024 168 S CA 0.282 58.486 58.200 0.006 0.000 0.951 168 S CB -0.058 63.151 63.200 0.015 0.000 0.796 168 S HN 0.412 nan 8.310 nan 0.000 0.498 169 c N 4.760 123.347 118.600 -0.022 0.000 2.365 169 c HA 0.413 4.983 4.570 0.001 0.000 0.412 169 c C 0.489 174.575 174.090 -0.006 0.000 1.023 169 c CA -0.849 55.467 56.329 -0.021 0.000 1.287 169 c CB -2.386 40.098 42.510 -0.043 0.000 1.675 169 c HN 0.465 nan 8.230 nan 0.000 0.520 170 M N 0.774 120.376 119.600 0.003 0.000 7.319 170 M HA -0.096 4.385 4.480 0.001 0.000 0.222 170 M C -0.261 176.043 176.300 0.007 0.000 0.480 170 M CA 1.978 57.282 55.300 0.008 0.000 1.311 170 M CB -1.872 30.733 32.600 0.009 0.000 0.421 170 M HN 0.708 nan 8.290 nan 0.000 0.216 171 K N 0.000 120.405 120.400 0.009 0.000 2.780 171 K HA 0.000 4.320 4.320 0.001 0.000 0.191 171 K CA 0.000 nan 56.287 nan 0.000 0.838 171 K CB 0.000 nan 32.500 nan 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543