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 1eb1_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 ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 0.000 176.133 176.117 0.027 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 38.003 38.000 0.005 0.000 1.214 17 V N 5.778 125.715 119.914 0.038 0.000 2.439 17 V HA 0.455 4.565 4.120 -0.017 0.000 0.282 17 V C 0.737 176.857 176.094 0.043 0.000 1.039 17 V CA -0.292 62.030 62.300 0.036 0.000 0.913 17 V CB 1.311 33.156 31.823 0.036 0.000 0.983 17 V HN 0.857 nan 8.190 nan 0.000 0.460 18 E N 1.710 121.930 120.200 0.033 0.000 2.637 18 E HA -0.176 4.164 4.350 -0.017 0.000 0.265 18 E C 0.492 177.114 176.600 0.037 0.000 1.073 18 E CA 0.997 57.417 56.400 0.032 0.000 0.778 18 E CB -1.205 28.518 29.700 0.038 0.000 1.362 18 E HN 0.993 nan 8.360 nan 0.000 0.413 19 G N -0.207 108.609 108.800 0.027 0.000 2.857 19 G HA2 0.726 4.676 3.960 -0.017 0.000 0.217 19 G HA3 0.726 4.676 3.960 -0.017 0.000 0.217 19 G C -0.055 174.850 174.900 0.009 0.000 1.357 19 G CA 0.353 45.465 45.100 0.021 0.000 1.033 19 G HN 0.358 nan 8.290 nan 0.000 0.571 20 S N -1.312 114.386 115.700 -0.002 0.000 2.651 20 S HA 0.512 4.972 4.470 -0.017 0.000 0.279 20 S C -1.615 172.976 174.600 -0.015 0.000 1.148 20 S CA -0.833 57.365 58.200 -0.003 0.000 0.837 20 S CB 1.942 65.144 63.200 0.003 0.000 1.138 20 S HN 0.342 nan 8.310 nan 0.000 0.478 21 D N 1.637 122.035 120.400 -0.003 0.000 2.455 21 D HA 0.507 5.137 4.640 -0.017 0.000 0.241 21 D C 0.503 176.813 176.300 0.017 0.000 1.138 21 D CA 0.447 54.450 54.000 0.005 0.000 0.877 21 D CB 0.867 41.692 40.800 0.041 0.000 1.187 21 D HN 0.856 nan 8.370 nan 0.000 0.451 22 A N 2.817 125.651 122.820 0.022 0.000 2.386 22 A HA 0.202 4.512 4.320 -0.017 0.000 0.248 22 A C 0.517 178.150 177.584 0.081 0.000 1.082 22 A CA -0.352 51.695 52.037 0.016 0.000 0.789 22 A CB 0.305 19.286 19.000 -0.031 0.000 1.025 22 A HN 0.548 nan 8.150 nan 0.000 0.490 23 E N 0.539 120.725 120.200 -0.024 0.000 2.349 23 E HA 0.250 4.589 4.350 -0.017 0.000 0.262 23 E C -0.269 176.243 176.600 -0.147 0.000 1.088 23 E CA -0.681 55.676 56.400 -0.072 0.000 0.899 23 E CB 0.567 30.222 29.700 -0.076 0.000 1.044 23 E HN 0.467 nan 8.360 nan 0.000 0.420 24 I N 1.862 122.301 120.570 -0.219 0.000 2.683 24 I HA -0.026 4.134 4.170 -0.017 0.000 0.286 24 I C 1.496 177.539 176.117 -0.123 0.000 1.175 24 I CA 1.016 62.178 61.300 -0.230 0.000 1.429 24 I CB -0.501 37.403 38.000 -0.160 0.000 1.371 24 I HN 0.910 nan 8.210 nan 0.000 0.569 25 G N 5.501 114.252 108.800 -0.082 0.000 2.155 25 G HA2 -0.356 3.594 3.960 -0.017 0.000 0.257 25 G HA3 -0.356 3.594 3.960 -0.017 0.000 0.257 25 G C 1.004 175.725 174.900 -0.298 0.000 0.983 25 G CA 0.674 45.677 45.100 -0.162 0.000 0.676 25 G HN 0.640 nan 8.290 nan 0.000 0.528 26 M N -0.115 119.313 119.600 -0.287 0.000 2.254 26 M HA 0.205 4.675 4.480 -0.017 0.000 0.265 26 M C 1.434 177.358 176.300 -0.627 0.000 1.066 26 M CA 1.950 57.029 55.300 -0.368 0.000 1.123 26 M CB 0.260 32.709 32.600 -0.251 0.000 1.388 26 M HN 0.339 nan 8.290 nan 0.000 0.425 27 S N 0.492 115.785 115.700 -0.679 0.000 2.235 27 S HA 0.327 4.787 4.470 -0.017 0.000 0.152 27 S C -1.918 172.039 174.600 -1.071 0.000 1.649 27 S CA -1.291 56.274 58.200 -1.058 0.000 1.277 27 S CB 0.546 63.397 63.200 -0.581 0.000 1.299 27 S HN 0.237 nan 8.310 nan 0.000 0.388 28 P HA -0.013 nan 4.420 nan 0.000 0.228 28 P C 0.651 177.740 177.300 -0.352 0.000 1.151 28 P CA 0.590 63.336 63.100 -0.590 0.000 0.770 28 P CB -0.295 31.138 31.700 -0.446 0.000 0.786 29 W N -0.945 120.330 121.300 -0.042 0.000 3.290 29 W HA 0.433 5.085 4.660 -0.014 0.000 0.287 29 W C 0.657 177.192 176.519 0.026 0.000 1.288 29 W CA -0.706 56.627 57.345 -0.019 0.000 1.725 29 W CB -1.437 28.007 29.460 -0.028 0.000 1.103 29 W HN -0.151 nan 8.180 nan 0.000 0.670 30 Q N 2.006 121.809 119.800 0.005 0.000 2.337 30 Q HA 0.312 4.642 4.340 -0.017 0.000 0.270 30 Q C -0.714 175.418 176.000 0.220 0.000 1.002 30 Q CA 0.324 56.191 55.803 0.106 0.000 0.888 30 Q CB 0.934 29.629 28.738 -0.070 0.000 1.222 30 Q HN 0.105 nan 8.270 nan 0.000 0.400 31 V N 5.174 125.256 119.914 0.281 0.000 2.735 31 V HA 0.450 4.560 4.120 -0.017 0.000 0.310 31 V C -0.523 175.787 176.094 0.361 0.000 1.061 31 V CA -0.880 61.588 62.300 0.281 0.000 0.913 31 V CB 1.989 33.942 31.823 0.218 0.000 1.005 31 V HN 0.912 nan 8.190 nan 0.000 0.428 32 M N 4.546 124.301 119.600 0.258 0.000 2.205 32 M HA 0.589 5.059 4.480 -0.017 0.000 0.344 32 M C -1.627 174.764 176.300 0.151 0.000 1.085 32 M CA -0.865 54.547 55.300 0.187 0.000 1.001 32 M CB 1.408 33.896 32.600 -0.187 0.000 1.626 32 M HN 0.601 nan 8.290 nan 0.000 0.442 33 L N 6.211 127.543 121.223 0.181 0.000 2.257 33 L HA 0.500 4.830 4.340 -0.017 0.000 0.290 33 L C -1.946 175.048 176.870 0.206 0.000 1.044 33 L CA 0.216 55.152 54.840 0.160 0.000 0.810 33 L CB 0.636 42.766 42.059 0.118 0.000 1.193 33 L HN 0.649 nan 8.230 nan 0.000 0.425 34 F N 5.345 125.291 119.950 -0.006 0.000 2.467 34 F HA 0.541 5.057 4.527 -0.018 0.000 0.336 34 F C 0.442 176.232 175.800 -0.017 0.000 1.123 34 F CA -0.554 57.431 58.000 -0.025 0.000 0.964 34 F CB 1.050 40.023 39.000 -0.044 0.000 1.136 34 F HN 0.624 nan 8.300 nan 0.000 0.447 35 R N 2.114 122.412 120.500 -0.338 0.000 2.811 35 R HA 0.307 4.637 4.340 -0.017 0.000 0.237 35 R C -0.215 175.912 176.300 -0.288 0.000 1.231 35 R CA -0.366 55.588 56.100 -0.243 0.000 1.070 35 R CB 0.662 30.817 30.300 -0.240 0.000 1.126 35 R HN 0.611 nan 8.270 nan 0.000 0.540 36 S N 1.655 117.305 115.700 -0.084 0.000 2.498 36 S HA 0.165 4.625 4.470 -0.017 0.000 0.281 36 S C -1.879 172.672 174.600 -0.081 0.000 1.265 36 S CA -1.365 56.789 58.200 -0.076 0.000 1.071 36 S CB 0.284 63.459 63.200 -0.043 0.000 0.894 36 S HN 0.399 nan 8.310 nan 0.000 0.491 37 P HA 0.129 nan 4.420 nan 0.000 0.275 37 P C -0.886 176.299 177.300 -0.191 0.000 1.227 37 P CA -0.441 62.598 63.100 -0.102 0.000 0.781 37 P CB 0.442 32.095 31.700 -0.078 0.000 0.906 38 Q N 1.926 121.609 119.800 -0.195 0.000 2.244 38 Q HA 0.067 4.396 4.340 -0.017 0.000 0.278 38 Q C 0.276 175.949 176.000 -0.545 0.000 1.093 38 Q CA 0.813 56.367 55.803 -0.416 0.000 0.916 38 Q CB 0.132 28.832 28.738 -0.064 0.000 1.159 38 Q HN 0.514 nan 8.270 nan 0.000 0.384 39 E N 1.568 121.205 120.200 -0.938 0.000 2.390 39 E HA 0.347 4.687 4.350 -0.017 0.000 0.280 39 E C -1.528 174.749 176.600 -0.537 0.000 0.992 39 E CA -1.050 55.022 56.400 -0.546 0.000 0.790 39 E CB 0.734 30.278 29.700 -0.261 0.000 1.248 39 E HN 0.295 nan 8.360 nan 0.000 0.447 40 L N 2.691 123.833 121.223 -0.135 0.000 2.361 40 L HA 0.237 4.567 4.340 -0.017 0.000 0.278 40 L C -0.381 176.493 176.870 0.007 0.000 1.113 40 L CA 0.159 55.028 54.840 0.047 0.000 0.849 40 L CB 0.314 42.436 42.059 0.105 0.000 1.155 40 L HN 0.834 nan 8.230 nan 0.000 0.452 41 L N 3.847 125.087 121.223 0.028 0.000 2.269 41 L HA 0.242 4.571 4.340 -0.017 0.000 0.200 41 L C 0.406 177.320 176.870 0.074 0.000 1.069 41 L CA 0.239 55.095 54.840 0.027 0.000 0.804 41 L CB 0.190 42.255 42.059 0.009 0.000 0.987 41 L HN 0.640 nan 8.230 nan 0.000 0.468 42 c N -2.088 116.578 118.600 0.110 0.000 3.249 42 c HA 0.594 5.154 4.570 -0.017 0.000 0.350 42 c C 0.279 174.484 174.090 0.192 0.000 1.431 42 c CA -1.014 55.393 56.329 0.132 0.000 1.209 42 c CB 0.969 43.523 42.510 0.073 0.000 1.546 42 c HN 0.416 nan 8.230 nan 0.000 0.450 43 G N -0.053 108.867 108.800 0.200 0.000 2.531 43 G HA2 0.904 4.854 3.960 -0.017 0.000 0.313 43 G HA3 0.904 4.854 3.960 -0.017 0.000 0.313 43 G C -0.695 174.323 174.900 0.197 0.000 1.238 43 G CA 0.389 45.638 45.100 0.248 0.000 0.994 43 G HN 1.677 nan 8.290 nan 0.000 0.493 44 A N -1.004 121.945 122.820 0.216 0.000 2.511 44 A HA 0.847 5.157 4.320 -0.017 0.000 0.293 44 A C -0.467 177.251 177.584 0.223 0.000 1.098 44 A CA 0.163 52.319 52.037 0.197 0.000 0.643 44 A CB 1.007 20.117 19.000 0.183 0.000 1.302 44 A HN 2.116 nan 8.150 nan 0.000 0.446 45 S N -0.302 115.531 115.700 0.221 0.000 2.546 45 S HA 0.712 5.171 4.470 -0.017 0.000 0.274 45 S C -1.107 173.631 174.600 0.231 0.000 1.121 45 S CA -0.654 57.694 58.200 0.248 0.000 0.887 45 S CB 1.515 64.851 63.200 0.227 0.000 1.094 45 S HN 1.180 nan 8.310 nan 0.000 0.474 46 L N 3.553 124.926 121.223 0.250 0.000 2.260 46 L HA 0.471 4.801 4.340 -0.017 0.000 0.289 46 L C 0.455 177.428 176.870 0.171 0.000 1.057 46 L CA -0.596 54.372 54.840 0.213 0.000 0.811 46 L CB 0.850 43.022 42.059 0.189 0.000 1.184 46 L HN 0.981 nan 8.230 nan 0.000 0.429 47 I N 1.025 121.702 120.570 0.178 0.000 4.139 47 I HA 0.247 4.407 4.170 -0.017 0.000 0.335 47 I C 0.410 176.617 176.117 0.150 0.000 1.327 47 I CA -0.097 61.279 61.300 0.126 0.000 1.112 47 I CB 0.557 38.626 38.000 0.116 0.000 1.058 47 I HN 0.539 nan 8.210 nan 0.000 0.396 48 S N 0.403 116.245 115.700 0.236 0.000 2.656 48 S HA 0.158 4.618 4.470 -0.017 0.000 0.265 48 S C -0.207 174.621 174.600 0.379 0.000 1.132 48 S CA -0.037 58.346 58.200 0.304 0.000 0.819 48 S CB 0.845 64.234 63.200 0.314 0.000 1.119 48 S HN 0.243 nan 8.310 nan 0.000 0.476 49 D N 0.155 120.778 120.400 0.372 0.000 2.350 49 D HA 0.002 4.632 4.640 -0.017 0.000 0.216 49 D C 1.105 177.479 176.300 0.123 0.000 0.968 49 D CA 0.685 54.833 54.000 0.247 0.000 0.894 49 D CB -0.211 40.526 40.800 -0.105 0.000 0.909 49 D HN 0.553 nan 8.370 nan 0.000 0.520 50 R N -1.780 118.778 120.500 0.096 0.000 2.549 50 R HA 0.218 4.548 4.340 -0.017 0.000 0.344 50 R C -0.765 175.344 176.300 -0.318 0.000 0.979 50 R CA -0.380 55.649 56.100 -0.118 0.000 1.140 50 R CB 0.551 30.716 30.300 -0.224 0.000 1.377 50 R HN 0.076 nan 8.270 nan 0.000 0.541 51 W N 0.514 121.873 121.300 0.099 0.000 2.683 51 W HA 0.468 5.120 4.660 -0.012 0.000 0.329 51 W C -0.653 175.931 176.519 0.108 0.000 1.037 51 W CA -0.694 56.706 57.345 0.092 0.000 1.232 51 W CB 1.834 31.331 29.460 0.060 0.000 1.390 51 W HN -0.352 nan 8.180 nan 0.000 0.465 52 V N 4.779 124.913 119.914 0.366 0.000 2.604 52 V HA 0.462 4.572 4.120 -0.017 0.000 0.305 52 V C -0.853 175.419 176.094 0.296 0.000 1.043 52 V CA -1.070 61.396 62.300 0.277 0.000 0.888 52 V CB 1.669 33.613 31.823 0.202 0.000 0.995 52 V HN 0.359 nan 8.190 nan 0.000 0.429 53 L N 4.212 125.585 121.223 0.250 0.000 2.317 53 L HA 0.889 5.218 4.340 -0.017 0.000 0.281 53 L C -0.053 176.939 176.870 0.203 0.000 1.024 53 L CA 0.939 55.922 54.840 0.238 0.000 0.810 53 L CB 1.870 44.056 42.059 0.213 0.000 1.240 53 L HN 0.865 nan 8.230 nan 0.000 0.427 54 T N 2.761 117.425 114.554 0.184 0.000 2.645 54 T HA 0.797 5.137 4.350 -0.017 0.000 0.300 54 T C -1.415 173.325 174.700 0.066 0.000 1.210 54 T CA -0.052 62.121 62.100 0.122 0.000 1.034 54 T CB 1.075 69.998 68.868 0.092 0.000 1.537 54 T HN 0.869 nan 8.240 nan 0.000 0.492 55 A N 0.628 123.426 122.820 -0.037 0.000 2.331 55 A HA 0.718 5.028 4.320 -0.017 0.000 0.283 55 A C 1.486 178.902 177.584 -0.281 0.000 1.142 55 A CA 0.269 52.221 52.037 -0.142 0.000 0.812 55 A CB 0.307 19.161 19.000 -0.244 0.000 1.074 55 A HN 1.204 nan 8.150 nan 0.000 0.497 56 A N 1.488 124.096 122.820 -0.353 0.000 1.940 56 A HA -0.192 4.118 4.320 -0.017 0.000 0.219 56 A C 1.789 179.074 177.584 -0.497 0.000 1.176 56 A CA 1.873 53.564 52.037 -0.576 0.000 0.631 56 A CB -1.024 17.225 19.000 -1.253 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.446 57 H N -1.990 116.928 119.070 -0.254 0.000 2.545 57 H HA -0.047 4.497 4.556 -0.020 0.000 0.282 57 H C 1.727 177.073 175.328 0.029 0.000 1.020 57 H CA 1.270 57.341 56.048 0.039 0.000 1.243 57 H CB -0.724 29.144 29.762 0.176 0.000 1.377 57 H HN 0.425 nan 8.280 nan 0.000 0.581 58 c N 1.132 119.456 118.600 -0.459 0.000 2.468 58 c HA 0.217 4.777 4.570 -0.017 0.000 0.277 58 c C 1.438 175.480 174.090 -0.081 0.000 1.400 58 c CA -0.131 56.064 56.329 -0.223 0.000 1.770 58 c CB -0.676 41.705 42.510 -0.215 0.000 1.905 58 c HN 0.344 nan 8.230 nan 0.000 0.519 59 L N -0.578 120.593 121.223 -0.085 0.000 2.332 59 L HA 0.440 4.770 4.340 -0.017 0.000 0.269 59 L C 0.301 177.155 176.870 -0.027 0.000 1.016 59 L CA -0.032 54.782 54.840 -0.042 0.000 0.809 59 L CB 1.071 43.109 42.059 -0.035 0.000 1.280 59 L HN -0.124 nan 8.230 nan 0.000 0.447 60 T N -1.081 113.452 114.554 -0.035 0.000 2.929 60 T HA 0.155 4.495 4.350 -0.017 0.000 0.284 60 T C 1.028 175.706 174.700 -0.037 0.000 1.014 60 T CA -0.556 61.520 62.100 -0.040 0.000 1.051 60 T CB 0.942 69.786 68.868 -0.039 0.000 1.028 60 T HN 0.699 nan 8.240 nan 0.000 0.485 61 E N 3.126 123.299 120.200 -0.046 0.000 2.113 61 E HA -0.293 4.046 4.350 -0.017 0.000 0.210 61 E C 1.513 178.097 176.600 -0.026 0.000 1.040 61 E CA 1.929 58.304 56.400 -0.041 0.000 0.847 61 E CB -0.517 29.148 29.700 -0.058 0.000 0.755 61 E HN 0.747 nan 8.360 nan 0.000 0.459 62 N N 0.796 119.480 118.700 -0.027 0.000 2.573 62 N HA -0.087 4.642 4.740 -0.017 0.000 0.187 62 N C 0.874 176.375 175.510 -0.015 0.000 1.107 62 N CA 0.342 53.380 53.050 -0.020 0.000 0.918 62 N CB 0.055 38.529 38.487 -0.022 0.000 0.966 62 N HN 0.152 nan 8.380 nan 0.000 0.448 63 D N 0.474 120.863 120.400 -0.019 0.000 2.323 63 D HA 0.074 4.704 4.640 -0.017 0.000 0.209 63 D C 0.501 176.794 176.300 -0.013 0.000 0.973 63 D CA 0.690 54.677 54.000 -0.021 0.000 0.874 63 D CB 0.464 41.247 40.800 -0.028 0.000 0.930 63 D HN 0.244 nan 8.370 nan 0.000 0.521 64 L N -0.146 121.078 121.223 0.002 0.000 2.301 64 L HA 0.575 4.905 4.340 -0.017 0.000 0.264 64 L C -0.433 176.467 176.870 0.050 0.000 1.016 64 L CA -0.885 53.970 54.840 0.026 0.000 0.821 64 L CB 2.219 44.294 42.059 0.026 0.000 1.346 64 L HN -0.290 nan 8.230 nan 0.000 0.429 65 L N 1.148 122.427 121.223 0.094 0.000 2.434 65 L HA 0.690 5.020 4.340 -0.017 0.000 0.260 65 L C -1.050 175.889 176.870 0.115 0.000 0.983 65 L CA -0.965 53.935 54.840 0.100 0.000 0.820 65 L CB 2.761 44.902 42.059 0.136 0.000 1.361 65 L HN 0.396 nan 8.230 nan 0.000 0.410 66 V N -0.303 119.658 119.914 0.078 0.000 2.604 66 V HA 0.669 4.779 4.120 -0.017 0.000 0.305 66 V C -0.669 175.448 176.094 0.038 0.000 1.043 66 V CA -0.798 61.549 62.300 0.079 0.000 0.888 66 V CB 1.802 33.679 31.823 0.090 0.000 0.995 66 V HN 0.740 nan 8.190 nan 0.000 0.429 67 R N 4.321 124.821 120.500 0.001 0.000 2.343 67 R HA 0.776 5.106 4.340 -0.017 0.000 0.320 67 R C -1.094 175.212 176.300 0.011 0.000 0.956 67 R CA -0.503 55.565 56.100 -0.053 0.000 0.836 67 R CB 2.007 32.179 30.300 -0.213 0.000 1.151 67 R HN 0.767 nan 8.270 nan 0.000 0.450 68 I N 0.642 121.236 120.570 0.041 0.000 2.530 68 I HA 0.431 4.591 4.170 -0.017 0.000 0.297 68 I C 0.978 177.142 176.117 0.077 0.000 1.011 68 I CA -0.506 60.849 61.300 0.091 0.000 1.107 68 I CB 2.127 40.194 38.000 0.112 0.000 1.285 68 I HN 0.897 nan 8.210 nan 0.000 0.436 69 G N 3.343 112.206 108.800 0.106 0.000 2.141 69 G HA2 -0.213 3.737 3.960 -0.017 0.000 0.242 69 G HA3 -0.213 3.737 3.960 -0.017 0.000 0.242 69 G C 0.102 175.046 174.900 0.074 0.000 0.982 69 G CA -0.372 44.790 45.100 0.104 0.000 0.662 69 G HN 0.581 nan 8.290 nan 0.000 0.527 70 K N -1.104 119.373 120.400 0.128 0.000 2.126 70 K HA 0.591 4.901 4.320 -0.017 0.000 0.257 70 K C 0.753 177.580 176.600 0.378 0.000 1.007 70 K CA -0.203 56.175 56.287 0.151 0.000 0.928 70 K CB 1.134 33.628 32.500 -0.011 0.000 1.013 70 K HN 0.330 nan 8.250 nan 0.000 0.473 71 H N -0.355 118.830 119.070 0.191 0.000 1.920 71 H HA 0.111 4.656 4.556 -0.017 0.000 0.186 71 H C 0.068 175.592 175.328 0.326 0.000 0.924 71 H CA 0.239 56.421 56.048 0.223 0.000 1.039 71 H CB 0.200 29.987 29.762 0.042 0.000 1.126 71 H HN 0.476 nan 8.280 nan 0.000 0.379 72 S N 0.955 116.698 115.700 0.072 0.000 2.549 72 S HA 0.047 4.507 4.470 -0.017 0.000 0.286 72 S C 1.494 176.027 174.600 -0.111 0.000 1.314 72 S CA -0.006 58.179 58.200 -0.025 0.000 1.062 72 S CB 0.670 63.847 63.200 -0.039 0.000 0.865 72 S HN 0.550 nan 8.310 nan 0.000 0.498 73 R N 2.159 122.590 120.500 -0.115 0.000 2.055 73 R HA -0.066 4.264 4.340 -0.017 0.000 0.228 73 R C 2.202 178.320 176.300 -0.303 0.000 1.143 73 R CA 2.107 57.976 56.100 -0.385 0.000 0.945 73 R CB -0.916 29.339 30.300 -0.075 0.000 0.841 73 R HN 0.857 nan 8.270 nan 0.000 0.429 74 T N -0.903 113.570 114.554 -0.136 0.000 3.035 74 T HA 0.173 4.513 4.350 -0.017 0.000 0.259 74 T C 0.705 175.358 174.700 -0.078 0.000 1.078 74 T CA -0.270 61.782 62.100 -0.081 0.000 1.132 74 T CB 0.035 68.890 68.868 -0.021 0.000 0.900 74 T HN -0.007 nan 8.240 nan 0.000 0.480 75 R N 1.131 121.580 120.500 -0.084 0.000 2.582 75 R HA 0.402 4.732 4.340 -0.017 0.000 0.271 75 R C -0.060 176.192 176.300 -0.080 0.000 1.078 75 R CA -0.812 55.253 56.100 -0.058 0.000 1.127 75 R CB 0.020 30.288 30.300 -0.054 0.000 1.038 75 R HN 0.411 nan 8.270 nan 0.000 0.500 76 Y N 1.336 121.565 120.300 -0.118 0.000 2.576 76 Y HA 0.436 4.976 4.550 -0.017 0.000 0.406 76 Y C -0.017 175.819 175.900 -0.107 0.000 1.381 76 Y CA -0.709 57.310 58.100 -0.133 0.000 1.763 76 Y CB 0.774 39.170 38.460 -0.107 0.000 1.736 76 Y HN 0.563 nan 8.280 nan 0.000 0.634 77 R N 0.907 121.010 120.500 -0.661 0.000 2.633 77 R HA 0.207 4.537 4.340 -0.017 0.000 0.255 77 R C -0.803 175.368 176.300 -0.215 0.000 1.106 77 R CA 0.208 56.092 56.100 -0.360 0.000 0.959 77 R CB 0.423 30.686 30.300 -0.063 0.000 1.259 77 R HN 0.983 nan 8.270 nan 0.000 0.453 78 N N 1.890 120.516 118.700 -0.124 0.000 2.936 78 N HA -0.260 4.470 4.740 -0.017 0.000 0.236 78 N C 0.425 175.873 175.510 -0.104 0.000 0.930 78 N CA 1.470 54.477 53.050 -0.072 0.000 0.966 78 N CB -0.706 37.749 38.487 -0.053 0.000 1.090 78 N HN 0.512 nan 8.380 nan 0.000 0.592 79 I N 0.373 120.823 120.570 -0.200 0.000 3.534 79 I HA 0.013 4.173 4.170 -0.017 0.000 0.251 79 I C 1.026 177.050 176.117 -0.155 0.000 1.136 79 I CA -0.106 61.046 61.300 -0.247 0.000 1.475 79 I CB 0.097 37.825 38.000 -0.453 0.000 1.526 79 I HN 0.142 nan 8.210 nan 0.000 0.454 80 E N 3.080 123.150 120.200 -0.217 0.000 2.374 80 E HA 0.273 4.613 4.350 -0.017 0.000 0.260 80 E C -0.830 175.739 176.600 -0.053 0.000 1.101 80 E CA -0.458 55.865 56.400 -0.130 0.000 0.907 80 E CB 0.934 30.517 29.700 -0.194 0.000 1.014 80 E HN -0.044 nan 8.360 nan 0.000 0.427 81 K N 2.137 122.543 120.400 0.011 0.000 2.371 81 K HA 0.429 4.739 4.320 -0.017 0.000 0.251 81 K C -0.639 175.988 176.600 0.046 0.000 0.934 81 K CA -0.896 55.420 56.287 0.048 0.000 0.798 81 K CB 1.718 34.258 32.500 0.067 0.000 1.204 81 K HN 0.523 nan 8.250 nan 0.000 0.427 82 I N 1.494 122.095 120.570 0.053 0.000 2.359 82 I HA 0.335 4.494 4.170 -0.017 0.000 0.294 82 I C 0.162 176.298 176.117 0.033 0.000 0.987 82 I CA -0.418 60.903 61.300 0.035 0.000 1.225 82 I CB 1.377 39.395 38.000 0.030 0.000 1.366 82 I HN 0.358 nan 8.210 nan 0.000 0.466 83 S N 6.230 121.949 115.700 0.032 0.000 2.542 83 S HA 0.691 5.151 4.470 -0.017 0.000 0.293 83 S C -0.313 174.299 174.600 0.020 0.000 1.089 83 S CA -0.726 57.490 58.200 0.026 0.000 0.961 83 S CB 2.355 65.576 63.200 0.034 0.000 1.062 83 S HN 0.389 nan 8.310 nan 0.000 0.483 84 M N 2.228 121.831 119.600 0.004 0.000 2.598 84 M HA 0.501 4.971 4.480 -0.017 0.000 0.317 84 M C -1.213 175.076 176.300 -0.018 0.000 1.201 84 M CA -0.826 54.473 55.300 -0.002 0.000 0.971 84 M CB 0.872 33.467 32.600 -0.009 0.000 1.657 84 M HN 0.385 nan 8.290 nan 0.000 0.470 85 L N 1.280 122.492 121.223 -0.018 0.000 2.265 85 L HA 0.227 4.557 4.340 -0.017 0.000 0.288 85 L C 1.431 178.266 176.870 -0.058 0.000 1.058 85 L CA 0.331 55.150 54.840 -0.036 0.000 0.809 85 L CB 0.198 42.244 42.059 -0.020 0.000 1.179 85 L HN 0.775 nan 8.230 nan 0.000 0.429 86 E N 2.698 122.846 120.200 -0.086 0.000 2.060 86 E HA 0.044 4.384 4.350 -0.017 0.000 0.189 86 E C 0.196 176.728 176.600 -0.113 0.000 0.974 86 E CA 0.738 57.083 56.400 -0.092 0.000 0.808 86 E CB 0.539 30.174 29.700 -0.107 0.000 0.768 86 E HN 0.422 nan 8.360 nan 0.000 0.453 87 K N 0.425 120.745 120.400 -0.134 0.000 2.542 87 K HA 0.348 4.658 4.320 -0.017 0.000 0.259 87 K C -1.536 174.929 176.600 -0.226 0.000 0.932 87 K CA -0.563 55.577 56.287 -0.245 0.000 0.820 87 K CB 1.735 34.001 32.500 -0.390 0.000 1.345 87 K HN 0.040 nan 8.250 nan 0.000 0.432 88 I N 3.264 123.656 120.570 -0.298 0.000 2.359 88 I HA 0.318 4.478 4.170 -0.017 0.000 0.294 88 I C -1.046 174.895 176.117 -0.293 0.000 0.987 88 I CA -0.781 60.443 61.300 -0.127 0.000 1.225 88 I CB 0.858 38.822 38.000 -0.061 0.000 1.366 88 I HN 0.442 nan 8.210 nan 0.000 0.466 89 Y N 6.333 126.743 120.300 0.184 0.000 2.326 89 Y HA 0.543 5.082 4.550 -0.018 0.000 0.329 89 Y C -0.185 175.952 175.900 0.395 0.000 0.973 89 Y CA -0.571 57.692 58.100 0.272 0.000 1.162 89 Y CB 1.373 40.019 38.460 0.310 0.000 1.147 89 Y HN 0.311 nan 8.280 nan 0.000 0.456 90 I N 3.087 123.894 120.570 0.394 0.000 2.460 90 I HA 0.202 4.362 4.170 -0.017 0.000 0.298 90 I C 0.249 176.412 176.117 0.076 0.000 0.989 90 I CA -1.015 60.406 61.300 0.203 0.000 1.173 90 I CB 1.012 39.087 38.000 0.125 0.000 1.338 90 I HN 0.602 nan 8.210 nan 0.000 0.456 91 H N 8.097 126.876 119.070 -0.485 0.000 3.034 91 H HA 0.023 4.571 4.556 -0.013 0.000 0.324 91 H C -1.618 173.577 175.328 -0.220 0.000 1.015 91 H CA -0.902 54.617 56.048 -0.883 0.000 1.429 91 H CB 1.304 30.512 29.762 -0.923 0.000 1.429 91 H HN 0.373 nan 8.280 nan 0.000 0.585 92 P HA -0.108 nan 4.420 nan 0.000 0.222 92 P C 0.360 177.758 177.300 0.162 0.000 1.147 92 P CA 1.208 64.341 63.100 0.055 0.000 0.790 92 P CB 0.290 32.007 31.700 0.028 0.000 0.780 93 R N -1.341 119.368 120.500 0.349 0.000 2.633 93 R HA 0.141 4.470 4.340 -0.017 0.000 0.348 93 R C 0.143 176.510 176.300 0.112 0.000 1.100 93 R CA -0.732 55.483 56.100 0.192 0.000 1.068 93 R CB -0.378 30.009 30.300 0.146 0.000 1.351 93 R HN 0.122 nan 8.270 nan 0.000 0.575 94 Y N 2.231 122.560 120.300 0.048 0.000 2.650 94 Y HA -0.011 4.525 4.550 -0.024 0.000 0.331 94 Y C -0.023 175.875 175.900 -0.004 0.000 1.165 94 Y CA -0.710 57.391 58.100 0.002 0.000 1.473 94 Y CB 0.161 38.672 38.460 0.086 0.000 1.224 94 Y HN -0.061 nan 8.280 nan 0.000 0.533 95 N N 8.658 127.166 118.700 -0.319 0.000 2.801 95 N HA 0.035 4.765 4.740 -0.017 0.000 0.235 95 N C -0.447 174.673 175.510 -0.650 0.000 1.069 95 N CA -0.579 52.166 53.050 -0.509 0.000 0.946 95 N CB -0.181 38.125 38.487 -0.302 0.000 1.212 95 N HN 0.817 nan 8.380 nan 0.000 0.509 96 W N 3.652 124.441 121.300 -0.853 0.000 2.564 96 W HA 0.225 4.878 4.660 -0.012 0.000 0.447 96 W C 0.857 177.187 176.519 -0.314 0.000 0.701 96 W CA -0.659 56.318 57.345 -0.614 0.000 2.223 96 W CB -0.732 28.387 29.460 -0.569 0.000 0.990 96 W HN 0.506 nan 8.180 nan 0.000 0.698 97 E N 3.006 123.008 120.200 -0.330 0.000 2.340 97 E HA -0.359 3.981 4.350 -0.017 0.000 0.246 97 E C 0.856 177.282 176.600 -0.289 0.000 1.077 97 E CA 3.324 59.565 56.400 -0.265 0.000 1.060 97 E CB -0.598 28.955 29.700 -0.246 0.000 0.935 97 E HN 0.719 nan 8.360 nan 0.000 0.495 98 N N -1.691 116.825 118.700 -0.306 0.000 2.232 98 N HA 0.103 4.833 4.740 -0.017 0.000 0.240 98 N C -0.233 175.048 175.510 -0.382 0.000 1.307 98 N CA -0.068 52.735 53.050 -0.412 0.000 0.859 98 N CB 0.902 39.194 38.487 -0.326 0.000 1.260 98 N HN 0.085 nan 8.380 nan 0.000 0.501 99 L N 1.117 122.207 121.223 -0.223 0.000 4.040 99 L HA -0.186 4.143 4.340 -0.017 0.000 0.410 99 L C -0.438 176.497 176.870 0.109 0.000 1.187 99 L CA 0.702 55.549 54.840 0.012 0.000 0.956 99 L CB -2.312 39.744 42.059 -0.005 0.000 2.022 99 L HN 0.499 nan 8.230 nan 0.000 0.897 100 D N 1.270 121.672 120.400 0.002 0.000 2.455 100 D HA 0.222 4.852 4.640 -0.017 0.000 0.241 100 D C 0.875 177.207 176.300 0.054 0.000 1.138 100 D CA 0.409 54.422 54.000 0.023 0.000 0.877 100 D CB 0.360 41.128 40.800 -0.052 0.000 1.187 100 D HN 0.279 nan 8.370 nan 0.000 0.451 101 R N 1.697 122.198 120.500 0.002 0.000 3.267 101 R HA -0.208 4.121 4.340 -0.017 0.000 0.254 101 R C -0.747 175.555 176.300 0.003 0.000 0.993 101 R CA 0.407 56.425 56.100 -0.136 0.000 0.670 101 R CB -1.668 28.341 30.300 -0.485 0.000 1.125 101 R HN 0.416 nan 8.270 nan 0.000 0.434 102 D N 1.466 121.933 120.400 0.111 0.000 2.551 102 D HA 0.334 4.964 4.640 -0.017 0.000 0.223 102 D C -0.194 176.092 176.300 -0.023 0.000 1.144 102 D CA 0.115 54.168 54.000 0.088 0.000 1.025 102 D CB 0.119 41.077 40.800 0.264 0.000 1.085 102 D HN 0.408 nan 8.370 nan 0.000 0.506 103 I N 0.995 121.483 120.570 -0.136 0.000 2.827 103 I HA 0.680 4.840 4.170 -0.017 0.000 0.298 103 I C -1.774 174.300 176.117 -0.073 0.000 1.235 103 I CA -0.609 60.667 61.300 -0.039 0.000 1.021 103 I CB 1.787 39.819 38.000 0.053 0.000 1.259 103 I HN 0.263 nan 8.210 nan 0.000 0.427 104 A N 6.923 129.826 122.820 0.139 0.000 2.594 104 A HA 0.812 5.122 4.320 -0.017 0.000 0.295 104 A C -2.124 175.724 177.584 0.439 0.000 1.071 104 A CA -0.512 51.701 52.037 0.293 0.000 0.685 104 A CB 1.679 20.745 19.000 0.110 0.000 1.285 104 A HN 0.625 nan 8.150 nan 0.000 0.405 105 L N 1.028 122.594 121.223 0.573 0.000 2.333 105 L HA 0.727 5.057 4.340 -0.017 0.000 0.269 105 L C -0.493 176.700 176.870 0.538 0.000 1.010 105 L CA -0.419 54.726 54.840 0.508 0.000 0.818 105 L CB 2.134 44.433 42.059 0.400 0.000 1.306 105 L HN 0.769 nan 8.230 nan 0.000 0.430 106 M N 2.929 122.811 119.600 0.471 0.000 2.204 106 M HA 0.369 4.839 4.480 -0.017 0.000 0.293 106 M C -0.875 175.504 176.300 0.132 0.000 0.994 106 M CA -0.502 54.968 55.300 0.283 0.000 0.925 106 M CB 2.324 35.023 32.600 0.165 0.000 1.577 106 M HN 0.336 nan 8.290 nan 0.000 0.439 107 K N 3.899 124.222 120.400 -0.129 0.000 2.201 107 K HA 0.634 4.944 4.320 -0.017 0.000 0.278 107 K C -1.211 175.178 176.600 -0.352 0.000 1.027 107 K CA -0.477 55.383 56.287 -0.712 0.000 0.909 107 K CB 0.967 32.848 32.500 -1.032 0.000 1.062 107 K HN 0.694 nan 8.250 nan 0.000 0.465 108 L N 4.637 125.658 121.223 -0.336 0.000 2.395 108 L HA 0.202 4.532 4.340 -0.017 0.000 0.269 108 L C 1.378 178.155 176.870 -0.156 0.000 1.133 108 L CA -0.447 54.293 54.840 -0.167 0.000 0.812 108 L CB 0.911 42.910 42.059 -0.100 0.000 1.125 108 L HN 0.765 nan 8.230 nan 0.000 0.452 109 K N 1.021 121.365 120.400 -0.093 0.000 2.097 109 K HA -0.037 4.272 4.320 -0.017 0.000 0.205 109 K C -0.012 176.548 176.600 -0.065 0.000 1.050 109 K CA 1.367 57.609 56.287 -0.074 0.000 0.938 109 K CB 0.107 32.579 32.500 -0.048 0.000 0.718 109 K HN 0.494 nan 8.250 nan 0.000 0.442 110 K N 0.142 120.509 120.400 -0.056 0.000 2.477 110 K HA 0.328 4.637 4.320 -0.017 0.000 0.255 110 K C -2.851 173.722 176.600 -0.044 0.000 0.952 110 K CA -2.245 54.015 56.287 -0.045 0.000 0.826 110 K CB 1.988 34.471 32.500 -0.028 0.000 1.331 110 K HN -0.268 nan 8.250 nan 0.000 0.437 111 P HA 0.013 nan 4.420 nan 0.000 0.271 111 P C -0.771 176.516 177.300 -0.022 0.000 1.216 111 P CA -0.490 62.583 63.100 -0.045 0.000 0.776 111 P CB 0.691 32.343 31.700 -0.080 0.000 0.881 112 V N 2.710 122.640 119.914 0.027 0.000 2.686 112 V HA 0.561 4.671 4.120 -0.017 0.000 0.295 112 V C -0.094 176.033 176.094 0.056 0.000 1.057 112 V CA -0.636 61.709 62.300 0.075 0.000 1.012 112 V CB 0.862 32.775 31.823 0.150 0.000 1.006 112 V HN 0.673 nan 8.190 nan 0.000 0.477 113 A N 6.514 129.377 122.820 0.072 0.000 2.362 113 A HA 0.610 4.920 4.320 -0.017 0.000 0.276 113 A C -0.376 177.357 177.584 0.247 0.000 1.153 113 A CA -0.379 51.690 52.037 0.054 0.000 0.813 113 A CB -0.147 18.880 19.000 0.046 0.000 1.081 113 A HN 0.653 nan 8.150 nan 0.000 0.507 114 F N 1.819 121.800 119.950 0.052 0.000 2.450 114 F HA 0.489 5.005 4.527 -0.017 0.000 0.339 114 F C 1.309 177.151 175.800 0.070 0.000 1.146 114 F CA -0.079 57.965 58.000 0.072 0.000 1.267 114 F CB 0.860 39.908 39.000 0.080 0.000 1.178 114 F HN 0.785 nan 8.300 nan 0.000 0.585 115 S N -0.198 115.654 115.700 0.254 0.000 2.724 115 S HA 0.304 4.764 4.470 -0.017 0.000 0.278 115 S C 0.119 174.685 174.600 -0.056 0.000 1.190 115 S CA -0.748 57.517 58.200 0.108 0.000 0.860 115 S CB 1.232 64.518 63.200 0.143 0.000 1.206 115 S HN 0.312 nan 8.310 nan 0.000 0.507 116 D N 0.109 120.333 120.400 -0.294 0.000 2.221 116 D HA 0.017 4.647 4.640 -0.017 0.000 0.204 116 D C 0.881 176.755 176.300 -0.710 0.000 0.982 116 D CA 1.633 55.274 54.000 -0.598 0.000 0.857 116 D CB -0.313 39.918 40.800 -0.949 0.000 0.934 116 D HN 0.627 nan 8.370 nan 0.000 0.475 117 Y N -0.824 119.448 120.300 -0.046 0.000 2.458 117 Y HA 0.367 4.906 4.550 -0.017 0.000 0.256 117 Y C 0.653 176.515 175.900 -0.064 0.000 1.159 117 Y CA -0.217 57.838 58.100 -0.076 0.000 1.261 117 Y CB 0.744 39.170 38.460 -0.057 0.000 1.119 117 Y HN -0.205 nan 8.280 nan 0.000 0.524 118 I N 0.407 121.016 120.570 0.066 0.000 2.468 118 I HA 0.367 4.527 4.170 -0.017 0.000 0.285 118 I C -1.277 174.822 176.117 -0.031 0.000 1.039 118 I CA -0.559 60.777 61.300 0.060 0.000 1.074 118 I CB 1.684 39.781 38.000 0.161 0.000 1.228 118 I HN 0.057 nan 8.210 nan 0.000 0.436 119 H N 7.074 125.987 119.070 -0.260 0.000 3.112 119 H HA 0.393 4.939 4.556 -0.017 0.000 0.347 119 H C -2.964 172.258 175.328 -0.176 0.000 1.188 119 H CA -0.884 54.897 56.048 -0.445 0.000 1.240 119 H CB 3.050 32.682 29.762 -0.218 0.000 1.920 119 H HN 0.204 nan 8.280 nan 0.000 0.535 120 P HA 0.151 nan 4.420 nan 0.000 0.277 120 P C -0.650 176.683 177.300 0.056 0.000 1.240 120 P CA -0.361 62.661 63.100 -0.130 0.000 0.798 120 P CB 1.880 33.453 31.700 -0.211 0.000 0.979 121 V N 2.678 122.543 119.914 -0.082 0.000 2.863 121 V HA 0.269 4.379 4.120 -0.017 0.000 0.307 121 V C -0.059 175.837 176.094 -0.331 0.000 1.061 121 V CA -0.393 61.562 62.300 -0.575 0.000 1.024 121 V CB 1.215 32.381 31.823 -1.095 0.000 1.049 121 V HN 0.698 nan 8.190 nan 0.000 0.471 122 C N 5.008 124.058 119.300 -0.417 0.000 2.443 122 C HA 0.530 4.979 4.460 -0.017 0.000 0.369 122 C C 0.115 175.037 174.990 -0.115 0.000 1.241 122 C CA -0.860 57.970 59.018 -0.313 0.000 2.413 122 C CB 0.263 27.602 27.740 -0.670 0.000 2.451 122 C HN 0.730 nan 8.230 nan 0.000 0.595 123 L N 4.010 125.269 121.223 0.060 0.000 2.309 123 L HA 0.422 4.752 4.340 -0.017 0.000 0.282 123 L C -1.897 175.199 176.870 0.376 0.000 1.036 123 L CA -1.414 53.543 54.840 0.194 0.000 0.806 123 L CB 1.308 43.451 42.059 0.140 0.000 1.220 123 L HN 0.462 nan 8.230 nan 0.000 0.429 124 P HA 0.052 nan 4.420 nan 0.000 0.271 124 P C -1.312 176.089 177.300 0.169 0.000 1.218 124 P CA -0.307 62.915 63.100 0.202 0.000 0.780 124 P CB 0.831 32.564 31.700 0.054 0.000 0.901 125 D N 2.036 122.409 120.400 -0.046 0.000 2.432 125 D HA 0.113 4.743 4.640 -0.017 0.000 0.258 125 D C 1.085 177.124 176.300 -0.435 0.000 1.146 125 D CA -0.777 53.199 54.000 -0.040 0.000 1.015 125 D CB 1.460 42.228 40.800 -0.053 0.000 1.107 125 D HN 0.334 nan 8.370 nan 0.000 0.529 126 R N -0.084 120.115 120.500 -0.501 0.000 2.105 126 R HA -0.194 4.136 4.340 -0.017 0.000 0.239 126 R C 1.425 177.361 176.300 -0.607 0.000 1.135 126 R CA 1.662 57.175 56.100 -0.978 0.000 0.967 126 R CB 0.027 30.137 30.300 -0.318 0.000 0.861 126 R HN 0.403 nan 8.270 nan 0.000 0.442 127 E N -0.042 119.945 120.200 -0.355 0.000 2.072 127 E HA -0.021 4.319 4.350 -0.017 0.000 0.190 127 E C 0.271 176.692 176.600 -0.298 0.000 0.982 127 E CA 1.039 57.280 56.400 -0.265 0.000 0.803 127 E CB -0.126 29.469 29.700 -0.176 0.000 0.755 127 E HN 0.145 nan 8.360 nan 0.000 0.453 128 T N 1.646 115.984 114.554 -0.360 0.000 2.829 128 T HA 0.155 4.494 4.350 -0.017 0.000 0.293 128 T C 0.873 175.343 174.700 -0.384 0.000 0.970 128 T CA 0.487 62.337 62.100 -0.416 0.000 1.168 128 T CB 0.110 68.564 68.868 -0.691 0.000 0.911 128 T HN 0.221 nan 8.240 nan 0.000 0.535 129 L N 1.409 122.526 121.223 -0.176 0.000 2.614 129 L HA -0.144 4.186 4.340 -0.017 0.000 0.457 129 L C 0.617 177.323 176.870 -0.272 0.000 0.720 129 L CA 0.426 55.204 54.840 -0.103 0.000 2.903 129 L CB -1.094 40.938 42.059 -0.045 0.000 0.873 129 L HN 0.534 nan 8.230 nan 0.000 0.686 130 L N 2.864 123.879 121.223 -0.346 0.000 2.384 130 L HA 0.189 4.519 4.340 -0.017 0.000 0.258 130 L C 0.277 176.877 176.870 -0.451 0.000 1.266 130 L CA 0.663 55.238 54.840 -0.441 0.000 1.162 130 L CB 0.000 41.780 42.059 -0.465 0.000 1.375 130 L HN 0.225 nan 8.230 nan 0.000 0.420 131 Q N 1.344 120.810 119.800 -0.557 0.000 2.389 131 Q HA 0.565 4.895 4.340 -0.017 0.000 0.277 131 Q C -0.411 175.354 176.000 -0.392 0.000 1.082 131 Q CA -0.922 54.545 55.803 -0.560 0.000 0.810 131 Q CB 2.666 30.843 28.738 -0.934 0.000 1.374 131 Q HN 0.498 nan 8.270 nan 0.000 0.422 132 A N 0.612 123.286 122.820 -0.244 0.000 2.565 132 A HA 0.408 4.717 4.320 -0.017 0.000 0.237 132 A C 1.224 178.788 177.584 -0.032 0.000 1.053 132 A CA 1.331 53.288 52.037 -0.133 0.000 0.755 132 A CB -0.665 18.270 19.000 -0.109 0.000 0.980 132 A HN 1.093 nan 8.150 nan 0.000 0.506 133 G N 0.764 109.577 108.800 0.022 0.000 2.317 133 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.227 133 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.227 133 G C 0.125 175.143 174.900 0.196 0.000 1.042 133 G CA 0.337 45.501 45.100 0.106 0.000 0.623 133 G HN 0.811 nan 8.290 nan 0.000 0.509 134 Y N 2.290 122.547 120.300 -0.071 0.000 2.425 134 Y HA 0.547 5.090 4.550 -0.013 0.000 0.331 134 Y C 1.176 177.050 175.900 -0.043 0.000 1.157 134 Y CA -0.404 57.657 58.100 -0.065 0.000 1.372 134 Y CB 0.647 39.055 38.460 -0.087 0.000 1.253 134 Y HN 0.155 nan 8.280 nan 0.000 0.536 135 K N 1.713 122.158 120.400 0.075 0.000 2.110 135 K HA 0.679 4.989 4.320 -0.017 0.000 0.263 135 K C 0.279 176.869 176.600 -0.016 0.000 0.975 135 K CA -0.623 55.682 56.287 0.029 0.000 0.895 135 K CB 1.527 34.018 32.500 -0.015 0.000 1.060 135 K HN 0.854 nan 8.250 nan 0.000 0.448 136 G N 0.931 109.642 108.800 -0.148 0.000 2.788 136 G HA2 0.536 4.486 3.960 -0.017 0.000 0.293 136 G HA3 0.536 4.486 3.960 -0.017 0.000 0.293 136 G C -1.383 173.121 174.900 -0.660 0.000 1.305 136 G CA -0.642 44.054 45.100 -0.672 0.000 1.005 136 G HN 0.502 nan 8.290 nan 0.000 0.496 137 R N -0.514 119.587 120.500 -0.665 0.000 2.561 137 R HA 0.617 4.947 4.340 -0.017 0.000 0.297 137 R C -1.574 174.552 176.300 -0.290 0.000 0.969 137 R CA -0.436 55.481 56.100 -0.304 0.000 0.879 137 R CB 2.107 32.379 30.300 -0.047 0.000 1.178 137 R HN 0.323 nan 8.270 nan 0.000 0.445 138 V N 3.245 123.085 119.914 -0.123 0.000 2.555 138 V HA 0.518 4.628 4.120 -0.017 0.000 0.302 138 V C -0.245 175.845 176.094 -0.006 0.000 1.038 138 V CA -0.611 61.699 62.300 0.018 0.000 0.887 138 V CB 1.891 33.809 31.823 0.159 0.000 0.991 138 V HN 0.994 nan 8.190 nan 0.000 0.434 139 T N 0.640 115.186 114.554 -0.013 0.000 2.900 139 T HA 0.955 5.295 4.350 -0.017 0.000 0.295 139 T C -0.194 174.411 174.700 -0.158 0.000 1.044 139 T CA -0.358 61.669 62.100 -0.122 0.000 0.995 139 T CB 2.123 70.881 68.868 -0.183 0.000 1.072 139 T HN 1.391 nan 8.240 nan 0.000 0.473 140 G N -0.071 108.548 108.800 -0.302 0.000 2.328 140 G HA2 0.410 4.360 3.960 -0.017 0.000 0.295 140 G HA3 0.410 4.360 3.960 -0.017 0.000 0.295 140 G C -1.249 173.455 174.900 -0.326 0.000 1.413 140 G CA -0.866 44.061 45.100 -0.290 0.000 0.817 140 G HN 0.668 nan 8.290 nan 0.000 0.546 141 W N 1.169 122.481 121.300 0.020 0.000 3.067 141 W HA 0.381 5.031 4.660 -0.018 0.000 0.417 141 W C 1.080 177.604 176.519 0.009 0.000 1.029 141 W CA -0.189 57.158 57.345 0.002 0.000 1.992 141 W CB 0.824 30.287 29.460 0.005 0.000 1.122 141 W HN 0.807 nan 8.180 nan 0.000 0.681 142 G N 1.471 110.372 108.800 0.170 0.000 2.653 142 G HA2 0.004 3.954 3.960 -0.017 0.000 0.265 142 G HA3 0.004 3.954 3.960 -0.017 0.000 0.265 142 G C 0.336 175.275 174.900 0.064 0.000 1.237 142 G CA -0.459 44.705 45.100 0.106 0.000 0.946 142 G HN -0.084 nan 8.290 nan 0.000 0.522 143 N N -0.697 118.016 118.700 0.021 0.000 2.441 143 N HA 0.021 4.751 4.740 -0.017 0.000 0.251 143 N C 1.344 176.859 175.510 0.008 0.000 1.242 143 N CA -0.155 52.894 53.050 -0.002 0.000 0.898 143 N CB 1.157 39.610 38.487 -0.057 0.000 1.100 143 N HN 0.332 nan 8.380 nan 0.000 0.443 144 L N 0.132 121.362 121.223 0.012 0.000 2.509 144 L HA 0.137 4.467 4.340 -0.017 0.000 0.222 144 L C 0.493 177.372 176.870 0.016 0.000 1.123 144 L CA 0.863 55.713 54.840 0.017 0.000 0.856 144 L CB -0.092 41.980 42.059 0.020 0.000 0.985 144 L HN 0.316 nan 8.230 nan 0.000 0.456 145 K N -0.700 119.705 120.400 0.008 0.000 2.532 145 K HA 0.163 4.473 4.320 -0.017 0.000 0.265 145 K C 0.209 176.808 176.600 -0.001 0.000 0.948 145 K CA -0.530 55.765 56.287 0.014 0.000 0.842 145 K CB 2.699 35.216 32.500 0.028 0.000 1.392 145 K HN -0.222 nan 8.250 nan 0.000 0.436 146 E N 0.897 121.106 120.200 0.015 0.000 2.047 146 E HA -0.095 4.245 4.350 -0.017 0.000 0.191 146 E C 0.027 176.652 176.600 0.042 0.000 0.987 146 E CA 1.218 57.626 56.400 0.013 0.000 0.799 146 E CB 0.113 29.838 29.700 0.042 0.000 0.752 146 E HN 0.677 nan 8.360 nan 0.000 0.449 147 T N -0.642 113.968 114.554 0.093 0.000 2.758 147 T HA -0.090 4.250 4.350 -0.017 0.000 0.281 147 T C -0.310 174.514 174.700 0.207 0.000 0.963 147 T CA -0.388 61.818 62.100 0.177 0.000 1.201 147 T CB -0.205 68.740 68.868 0.129 0.000 0.906 147 T HN 0.165 nan 8.240 nan 0.000 0.528 148 W N 3.327 124.641 121.300 0.023 0.000 1.188 148 W HA -0.004 4.646 4.660 -0.017 0.000 0.569 148 W C 1.083 177.615 176.519 0.022 0.000 0.565 148 W CA -0.142 57.217 57.345 0.023 0.000 2.667 148 W CB -1.600 27.872 29.460 0.020 0.000 0.797 148 W HN 0.727 nan 8.180 nan 0.000 0.155 149 K N 0.112 120.532 120.400 0.033 0.000 4.383 149 K HA -0.237 4.073 4.320 -0.017 0.000 0.270 149 K C 1.257 177.877 176.600 0.033 0.000 0.733 149 K CA 0.427 56.732 56.287 0.031 0.000 0.636 149 K CB -1.032 31.485 32.500 0.028 0.000 1.999 149 K HN 0.631 nan 8.250 nan 0.000 0.403 150 G N 1.066 109.887 108.800 0.034 0.000 2.865 150 G HA2 -0.010 3.939 3.960 -0.017 0.000 0.204 150 G HA3 -0.010 3.939 3.960 -0.017 0.000 0.204 150 G C -0.045 174.869 174.900 0.024 0.000 1.140 150 G CA -0.033 45.085 45.100 0.031 0.000 0.842 150 G HN 0.368 nan 8.290 nan 0.000 0.631 151 Q N 0.663 120.482 119.800 0.031 0.000 2.348 151 Q HA 0.421 4.751 4.340 -0.017 0.000 0.271 151 Q C -2.700 173.329 176.000 0.048 0.000 1.067 151 Q CA -2.011 53.817 55.803 0.041 0.000 0.839 151 Q CB 2.913 31.677 28.738 0.044 0.000 1.354 151 Q HN 0.180 nan 8.270 nan 0.000 0.447 152 P HA 0.045 nan 4.420 nan 0.000 0.279 152 P C 0.017 177.359 177.300 0.071 0.000 1.252 152 P CA -0.175 62.962 63.100 0.062 0.000 0.811 152 P CB 1.755 33.492 31.700 0.061 0.000 1.035 153 S N 1.191 116.916 115.700 0.041 0.000 2.395 153 S HA 0.041 4.501 4.470 -0.017 0.000 0.225 153 S C 0.897 175.509 174.600 0.021 0.000 1.027 153 S CA 0.951 59.167 58.200 0.027 0.000 0.965 153 S CB -0.493 62.716 63.200 0.015 0.000 0.812 153 S HN 0.467 nan 8.310 nan 0.000 0.482 154 V N -1.041 118.867 119.914 -0.010 0.000 3.160 154 V HA 0.678 4.787 4.120 -0.017 0.000 0.310 154 V C -0.348 175.673 176.094 -0.121 0.000 1.181 154 V CA -1.497 60.721 62.300 -0.137 0.000 1.047 154 V CB 1.069 32.600 31.823 -0.487 0.000 1.068 154 V HN 0.228 nan 8.190 nan 0.000 0.441 155 L N 2.533 123.580 121.223 -0.293 0.000 2.578 155 L HA 0.241 4.571 4.340 -0.017 0.000 0.279 155 L C 0.223 176.881 176.870 -0.353 0.000 1.227 155 L CA 1.265 55.734 54.840 -0.617 0.000 0.900 155 L CB -0.121 41.560 42.059 -0.629 0.000 1.144 155 L HN 0.838 nan 8.230 nan 0.000 0.496 156 Q N 3.711 123.308 119.800 -0.337 0.000 2.257 156 Q HA 0.622 4.951 4.340 -0.017 0.000 0.262 156 Q C -1.127 174.773 176.000 -0.166 0.000 0.997 156 Q CA -0.561 55.138 55.803 -0.174 0.000 0.873 156 Q CB 2.353 31.029 28.738 -0.102 0.000 1.312 156 Q HN 0.562 nan 8.270 nan 0.000 0.450 157 V N 1.073 120.929 119.914 -0.096 0.000 2.841 157 V HA 0.765 4.875 4.120 -0.017 0.000 0.310 157 V C -1.585 174.494 176.094 -0.025 0.000 1.090 157 V CA -0.645 61.609 62.300 -0.077 0.000 0.930 157 V CB 2.302 34.073 31.823 -0.088 0.000 1.014 157 V HN 0.527 nan 8.190 nan 0.000 0.425 158 V N 6.053 125.963 119.914 -0.006 0.000 2.969 158 V HA 0.652 4.762 4.120 -0.017 0.000 0.304 158 V C -1.304 174.807 176.094 0.027 0.000 1.192 158 V CA -0.673 61.648 62.300 0.035 0.000 0.962 158 V CB 2.662 34.527 31.823 0.069 0.000 1.045 158 V HN 0.988 nan 8.190 nan 0.000 0.428 159 N N 5.819 124.552 118.700 0.056 0.000 2.421 159 N HA 0.732 5.462 4.740 -0.017 0.000 0.285 159 N C -1.163 174.376 175.510 0.049 0.000 1.027 159 N CA -0.151 52.914 53.050 0.026 0.000 0.918 159 N CB 1.810 40.330 38.487 0.055 0.000 1.152 159 N HN 0.602 nan 8.380 nan 0.000 0.485 160 L N 2.518 123.719 121.223 -0.038 0.000 2.422 160 L HA 0.550 4.880 4.340 -0.017 0.000 0.264 160 L C -2.440 174.366 176.870 -0.106 0.000 0.984 160 L CA -1.886 52.881 54.840 -0.122 0.000 0.819 160 L CB 3.192 45.264 42.059 0.022 0.000 1.330 160 L HN 0.270 nan 8.230 nan 0.000 0.410 161 P HA 0.275 nan 4.420 nan 0.000 0.284 161 P C -0.489 176.782 177.300 -0.048 0.000 1.253 161 P CA -0.277 62.744 63.100 -0.131 0.000 0.800 161 P CB 1.248 32.821 31.700 -0.211 0.000 0.961 162 I N 2.067 122.638 120.570 0.002 0.000 2.692 162 I HA 0.071 4.231 4.170 -0.017 0.000 0.284 162 I C 0.645 176.690 176.117 -0.121 0.000 1.159 162 I CA -0.138 61.121 61.300 -0.068 0.000 1.423 162 I CB 0.628 38.528 38.000 -0.167 0.000 1.380 162 I HN 0.059 nan 8.210 nan 0.000 0.580 163 V N 5.315 125.122 119.914 -0.178 0.000 2.630 163 V HA 0.181 4.290 4.120 -0.017 0.000 0.305 163 V C -0.145 175.821 176.094 -0.212 0.000 1.046 163 V CA -0.859 61.283 62.300 -0.263 0.000 0.934 163 V CB 1.769 33.262 31.823 -0.549 0.000 1.003 163 V HN 0.650 nan 8.190 nan 0.000 0.451 164 E N 2.050 122.144 120.200 -0.178 0.000 2.452 164 E HA 0.033 4.372 4.350 -0.017 0.000 0.261 164 E C 1.099 177.633 176.600 -0.110 0.000 0.987 164 E CA 0.207 56.534 56.400 -0.121 0.000 0.926 164 E CB 0.276 29.922 29.700 -0.090 0.000 0.934 164 E HN 0.496 nan 8.360 nan 0.000 0.452 165 R N 4.188 124.651 120.500 -0.061 0.000 2.117 165 R HA -0.138 4.192 4.340 -0.017 0.000 0.243 165 R C -0.889 175.414 176.300 0.005 0.000 1.143 165 R CA 1.465 57.557 56.100 -0.014 0.000 0.968 165 R CB -0.664 29.648 30.300 0.020 0.000 0.863 165 R HN 0.451 nan 8.270 nan 0.000 0.444 166 P HA -0.077 nan 4.420 nan 0.000 0.219 166 P C 1.123 178.431 177.300 0.015 0.000 1.150 166 P CA 0.854 63.962 63.100 0.015 0.000 0.814 166 P CB 0.144 31.848 31.700 0.007 0.000 0.787 167 V N -0.798 119.096 119.914 -0.034 0.000 2.453 167 V HA -0.236 3.874 4.120 -0.017 0.000 0.247 167 V C 2.434 178.499 176.094 -0.048 0.000 1.048 167 V CA 1.759 64.027 62.300 -0.055 0.000 1.049 167 V CB -1.374 30.358 31.823 -0.152 0.000 0.672 167 V HN 0.203 nan 8.190 nan 0.000 0.457 168 c N -0.095 118.451 118.600 -0.090 0.000 2.432 168 c HA -0.156 4.404 4.570 -0.017 0.000 0.277 168 c C 2.750 177.009 174.090 0.281 0.000 1.249 168 c CA 0.949 57.296 56.329 0.029 0.000 1.725 168 c CB -0.952 41.539 42.510 -0.032 0.000 2.028 168 c HN 0.530 nan 8.230 nan 0.000 0.477 169 K N 0.613 121.128 120.400 0.192 0.000 2.057 169 K HA -0.139 4.171 4.320 -0.017 0.000 0.207 169 K C 1.289 177.986 176.600 0.162 0.000 1.049 169 K CA 1.512 57.910 56.287 0.185 0.000 0.931 169 K CB -0.281 32.290 32.500 0.119 0.000 0.714 169 K HN 0.429 nan 8.250 nan 0.000 0.440 170 D N -0.006 120.474 120.400 0.134 0.000 2.378 170 D HA -0.059 4.571 4.640 -0.017 0.000 0.227 170 D C 1.462 177.856 176.300 0.157 0.000 1.012 170 D CA 0.716 54.788 54.000 0.121 0.000 0.905 170 D CB 0.154 41.010 40.800 0.093 0.000 0.895 170 D HN 0.179 nan 8.370 nan 0.000 0.532 171 S N -1.814 114.022 115.700 0.226 0.000 2.556 171 S HA 0.112 4.572 4.470 -0.017 0.000 0.216 171 S C 0.839 175.579 174.600 0.232 0.000 0.970 171 S CA -0.254 58.105 58.200 0.264 0.000 0.912 171 S CB 0.670 64.131 63.200 0.434 0.000 0.790 171 S HN 0.049 nan 8.310 nan 0.000 0.504 172 T N 0.103 114.782 114.554 0.209 0.000 2.843 172 T HA 0.483 4.823 4.350 -0.017 0.000 0.302 172 T C -0.267 174.496 174.700 0.106 0.000 1.232 172 T CA -0.784 61.419 62.100 0.172 0.000 1.009 172 T CB 1.601 70.607 68.868 0.229 0.000 1.254 172 T HN 0.119 nan 8.240 nan 0.000 0.504 173 R N 0.999 121.536 120.500 0.061 0.000 2.312 173 R HA 0.313 4.643 4.340 -0.017 0.000 0.205 173 R C 0.565 176.851 176.300 -0.023 0.000 0.904 173 R CA -0.162 55.949 56.100 0.019 0.000 1.052 173 R CB 0.211 30.514 30.300 0.004 0.000 1.014 173 R HN 0.449 nan 8.270 nan 0.000 0.503 174 I N 2.100 122.640 120.570 -0.049 0.000 2.634 174 I HA 0.014 4.173 4.170 -0.017 0.000 0.284 174 I C 0.823 176.890 176.117 -0.083 0.000 1.124 174 I CA -0.092 61.114 61.300 -0.157 0.000 1.417 174 I CB 0.542 38.297 38.000 -0.407 0.000 1.396 174 I HN 0.025 nan 8.210 nan 0.000 0.571 175 R N 6.125 126.564 120.500 -0.102 0.000 2.351 175 R HA 0.225 4.554 4.340 -0.017 0.000 0.318 175 R C -0.614 175.681 176.300 -0.008 0.000 1.055 175 R CA -0.500 55.574 56.100 -0.044 0.000 0.968 175 R CB 0.308 30.572 30.300 -0.061 0.000 0.974 175 R HN 0.359 nan 8.270 nan 0.000 0.439 176 I N 4.128 124.738 120.570 0.068 0.000 2.472 176 I HA 0.162 4.321 4.170 -0.017 0.000 0.290 176 I C 1.008 177.197 176.117 0.120 0.000 1.016 176 I CA -0.054 61.336 61.300 0.150 0.000 1.348 176 I CB 1.183 39.331 38.000 0.248 0.000 1.417 176 I HN 0.741 nan 8.210 nan 0.000 0.521 177 T N -0.009 114.629 114.554 0.140 0.000 2.910 177 T HA 0.367 4.707 4.350 -0.017 0.000 0.287 177 T C 0.518 175.290 174.700 0.120 0.000 1.050 177 T CA -0.650 61.506 62.100 0.094 0.000 1.011 177 T CB 1.787 70.688 68.868 0.055 0.000 1.195 177 T HN 0.418 nan 8.240 nan 0.000 0.540 178 D N 0.478 120.922 120.400 0.074 0.000 2.350 178 D HA -0.024 4.606 4.640 -0.017 0.000 0.216 178 D C 1.075 177.414 176.300 0.066 0.000 0.968 178 D CA 0.628 54.669 54.000 0.068 0.000 0.894 178 D CB -0.123 40.682 40.800 0.010 0.000 0.909 178 D HN 0.460 nan 8.370 nan 0.000 0.520 179 N N -0.102 118.642 118.700 0.075 0.000 2.370 179 N HA 0.069 4.799 4.740 -0.017 0.000 0.198 179 N C 0.182 175.829 175.510 0.229 0.000 1.156 179 N CA 0.254 53.360 53.050 0.094 0.000 0.839 179 N CB 0.483 38.984 38.487 0.024 0.000 0.989 179 N HN 0.291 nan 8.380 nan 0.000 0.468 180 M N 0.052 119.818 119.600 0.276 0.000 2.572 180 M HA 0.470 4.940 4.480 -0.017 0.000 0.299 180 M C -1.144 175.352 176.300 0.327 0.000 1.205 180 M CA -1.047 54.423 55.300 0.283 0.000 0.876 180 M CB 2.530 35.340 32.600 0.351 0.000 1.728 180 M HN -0.067 nan 8.290 nan 0.000 0.458 181 F N -0.079 119.929 119.950 0.097 0.000 2.643 181 F HA 0.909 5.419 4.527 -0.027 0.000 0.314 181 F C -0.966 174.679 175.800 -0.258 0.000 1.096 181 F CA -1.439 56.513 58.000 -0.079 0.000 0.953 181 F CB 0.865 39.753 39.000 -0.187 0.000 1.345 181 F HN 0.836 nan 8.300 nan 0.000 0.468 182 c N 1.571 120.006 118.600 -0.275 0.000 2.667 182 c HA 1.029 5.589 4.570 -0.017 0.000 0.323 182 c C -0.567 173.393 174.090 -0.216 0.000 1.214 182 c CA -0.126 55.829 56.329 -0.623 0.000 1.721 182 c CB 0.821 42.523 42.510 -1.347 0.000 2.275 182 c HN 1.569 nan 8.230 nan 0.000 0.491 183 A N 1.292 124.060 122.820 -0.086 0.000 2.488 183 A HA 0.730 5.040 4.320 -0.017 0.000 0.298 183 A C -1.482 176.202 177.584 0.166 0.000 1.044 183 A CA -0.465 51.586 52.037 0.023 0.000 0.693 183 A CB 0.640 19.655 19.000 0.025 0.000 1.272 183 A HN 0.915 nan 8.150 nan 0.000 0.402 184 Y N 1.141 121.568 120.300 0.213 0.000 2.301 184 Y HA 0.265 4.806 4.550 -0.015 0.000 0.328 184 Y C 1.494 177.531 175.900 0.228 0.000 1.242 184 Y CA 0.150 58.360 58.100 0.183 0.000 1.323 184 Y CB 1.325 39.844 38.460 0.099 0.000 1.266 184 Y HN 0.742 nan 8.280 nan 0.000 0.527 185 K N 1.381 122.018 120.400 0.396 0.000 2.426 185 K HA 0.029 4.339 4.320 -0.017 0.000 0.193 185 K C -0.099 176.610 176.600 0.181 0.000 1.028 185 K CA 0.114 56.586 56.287 0.309 0.000 1.047 185 K CB 0.037 32.693 32.500 0.260 0.000 0.821 185 K HN 0.593 nan 8.250 nan 0.000 0.513 186 K N 1.295 121.485 120.400 -0.351 0.000 2.675 186 K HA -0.267 4.043 4.320 -0.017 0.000 0.459 186 K C -0.135 176.208 176.600 -0.429 0.000 2.260 186 K CA 1.138 57.091 56.287 -0.556 0.000 1.686 186 K CB -0.182 31.624 32.500 -1.156 0.000 0.853 186 K HN 0.229 nan 8.250 nan 0.000 0.379 187 R N -0.349 120.035 120.500 -0.193 0.000 3.076 187 R HA 0.786 5.116 4.340 -0.017 0.000 0.239 187 R C -0.217 176.191 176.300 0.180 0.000 1.392 187 R CA -0.725 55.402 56.100 0.046 0.000 1.044 187 R CB 1.974 32.287 30.300 0.021 0.000 1.389 187 R HN 0.874 nan 8.270 nan 0.000 0.498 188 G N 0.632 109.531 108.800 0.166 0.000 2.379 188 G HA2 0.271 4.221 3.960 -0.017 0.000 0.609 188 G HA3 0.271 4.221 3.960 -0.017 0.000 0.609 188 G C -2.025 172.964 174.900 0.149 0.000 1.484 188 G CA -0.605 44.591 45.100 0.161 0.000 0.921 188 G HN 0.572 nan 8.290 nan 0.000 0.658 189 D N -0.679 119.791 120.400 0.117 0.000 2.755 189 D HA 0.737 5.367 4.640 -0.017 0.000 0.277 189 D C 0.232 176.594 176.300 0.103 0.000 1.261 189 D CA 0.652 54.721 54.000 0.115 0.000 0.759 189 D CB 1.494 42.336 40.800 0.070 0.000 1.279 189 D HN 1.251 nan 8.370 nan 0.000 0.420 190 A N 0.062 122.948 122.820 0.110 0.000 2.257 190 A HA 0.761 5.071 4.320 -0.017 0.000 0.289 190 A C -0.088 177.525 177.584 0.048 0.000 1.095 190 A CA -0.171 51.919 52.037 0.089 0.000 0.836 190 A CB 0.791 19.851 19.000 0.100 0.000 1.111 190 A HN 0.680 nan 8.150 nan 0.000 0.497 191 c N -0.999 117.625 118.600 0.041 0.000 3.314 191 c HA 0.581 5.141 4.570 -0.017 0.000 0.344 191 c C -0.430 173.670 174.090 0.015 0.000 1.461 191 c CA -0.476 55.864 56.329 0.017 0.000 1.249 191 c CB 1.070 43.583 42.510 0.006 0.000 1.632 191 c HN 1.059 nan 8.230 nan 0.000 0.452 192 E N 0.476 120.663 120.200 -0.022 0.000 3.025 192 E HA 0.342 4.682 4.350 -0.017 0.000 0.248 192 E C 1.018 177.623 176.600 0.009 0.000 0.938 192 E CA 2.220 58.601 56.400 -0.033 0.000 0.958 192 E CB -0.278 29.341 29.700 -0.135 0.000 0.898 192 E HN 1.510 nan 8.360 nan 0.000 0.537 193 G N 4.253 113.085 108.800 0.054 0.000 2.232 193 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.226 193 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.226 193 G C 0.816 175.801 174.900 0.142 0.000 0.996 193 G CA 0.237 45.394 45.100 0.096 0.000 0.626 193 G HN 0.580 nan 8.290 nan 0.000 0.509 194 D N 0.996 121.469 120.400 0.121 0.000 2.305 194 D HA 0.129 4.758 4.640 -0.017 0.000 0.206 194 D C 1.975 178.363 176.300 0.147 0.000 0.974 194 D CA 1.054 55.130 54.000 0.127 0.000 0.871 194 D CB 0.043 40.901 40.800 0.097 0.000 0.947 194 D HN 0.713 nan 8.370 nan 0.000 0.516 195 S N -0.658 115.137 115.700 0.158 0.000 2.563 195 S HA 0.285 4.745 4.470 -0.017 0.000 0.284 195 S C 1.454 176.147 174.600 0.154 0.000 1.331 195 S CA 0.527 58.848 58.200 0.201 0.000 1.047 195 S CB 1.379 64.800 63.200 0.369 0.000 0.859 195 S HN 0.398 nan 8.310 nan 0.000 0.514 196 G N 2.107 110.986 108.800 0.132 0.000 2.241 196 G HA2 -0.129 3.820 3.960 -0.017 0.000 0.244 196 G HA3 -0.129 3.820 3.960 -0.017 0.000 0.244 196 G C 0.635 175.626 174.900 0.150 0.000 0.998 196 G CA 0.170 45.320 45.100 0.083 0.000 0.621 196 G HN 1.500 nan 8.290 nan 0.000 0.519 197 G N 0.969 109.874 108.800 0.175 0.000 2.651 197 G HA2 0.575 4.525 3.960 -0.017 0.000 0.260 197 G HA3 0.575 4.525 3.960 -0.017 0.000 0.260 197 G C -2.044 172.995 174.900 0.232 0.000 1.216 197 G CA -0.112 45.103 45.100 0.192 0.000 0.913 197 G HN 0.416 nan 8.290 nan 0.000 0.535 198 P HA 0.325 nan 4.420 nan 0.000 0.290 198 P C -1.508 175.967 177.300 0.292 0.000 1.275 198 P CA -0.594 62.663 63.100 0.262 0.000 0.841 198 P CB 1.638 33.473 31.700 0.225 0.000 1.042 199 F N 4.548 124.602 119.950 0.175 0.000 2.375 199 F HA 0.411 4.932 4.527 -0.010 0.000 0.361 199 F C -0.520 175.355 175.800 0.125 0.000 1.117 199 F CA -0.598 57.459 58.000 0.096 0.000 1.037 199 F CB 0.794 39.767 39.000 -0.045 0.000 1.192 199 F HN 0.171 nan 8.300 nan 0.000 0.452 200 V N 4.158 124.006 119.914 -0.110 0.000 2.919 200 V HA 0.700 4.810 4.120 -0.017 0.000 0.316 200 V C -0.647 175.489 176.094 0.069 0.000 1.077 200 V CA -0.998 61.355 62.300 0.089 0.000 0.977 200 V CB 2.080 34.026 31.823 0.204 0.000 1.039 200 V HN 0.828 nan 8.190 nan 0.000 0.441 201 M N 2.263 121.977 119.600 0.190 0.000 2.446 201 M HA 0.526 4.996 4.480 -0.017 0.000 0.294 201 M C -0.921 175.306 176.300 -0.121 0.000 1.158 201 M CA -0.543 54.786 55.300 0.050 0.000 0.899 201 M CB 2.716 35.337 32.600 0.035 0.000 1.687 201 M HN 0.800 nan 8.290 nan 0.000 0.455 202 K N 1.426 121.494 120.400 -0.554 0.000 2.253 202 K HA 0.366 4.676 4.320 -0.017 0.000 0.277 202 K C 0.275 176.634 176.600 -0.401 0.000 1.053 202 K CA -0.142 55.594 56.287 -0.918 0.000 0.892 202 K CB 1.512 33.039 32.500 -1.620 0.000 1.102 202 K HN 0.763 nan 8.250 nan 0.000 0.469 203 S N 3.853 119.445 115.700 -0.180 0.000 2.154 203 S HA -0.178 4.282 4.470 -0.017 0.000 0.154 203 S C 0.873 175.393 174.600 -0.134 0.000 1.392 203 S CA 1.295 59.440 58.200 -0.093 0.000 2.418 203 S CB -0.456 62.772 63.200 0.047 0.000 0.325 203 S HN 1.035 nan 8.310 nan 0.000 0.348 204 N N 0.581 119.276 118.700 -0.008 0.000 2.048 204 N HA -0.374 4.356 4.740 -0.017 0.000 0.229 204 N C -0.127 175.379 175.510 -0.006 0.000 1.384 204 N CA 1.188 54.245 53.050 0.011 0.000 0.812 204 N CB -1.544 36.974 38.487 0.052 0.000 1.303 204 N HN 0.643 nan 8.380 nan 0.000 0.639 205 N N -1.085 117.586 118.700 -0.048 0.000 2.714 205 N HA -0.173 4.557 4.740 -0.017 0.000 0.250 205 N C -0.981 174.457 175.510 -0.120 0.000 1.117 205 N CA 1.327 54.317 53.050 -0.101 0.000 0.719 205 N CB -0.666 37.785 38.487 -0.060 0.000 1.081 205 N HN 0.577 nan 8.380 nan 0.000 0.557 206 R N -0.922 119.518 120.500 -0.100 0.000 2.604 206 R HA 0.401 4.731 4.340 -0.017 0.000 0.287 206 R C -0.505 175.631 176.300 -0.273 0.000 0.970 206 R CA -0.636 55.380 56.100 -0.140 0.000 0.946 206 R CB 0.796 30.981 30.300 -0.191 0.000 1.127 206 R HN 0.104 nan 8.270 nan 0.000 0.473 207 W N 1.856 123.020 121.300 -0.226 0.000 2.287 207 W HA 0.245 4.893 4.660 -0.019 0.000 0.313 207 W C -0.402 175.777 176.519 -0.566 0.000 1.267 207 W CA 0.142 57.319 57.345 -0.280 0.000 1.201 207 W CB 0.446 29.717 29.460 -0.316 0.000 1.196 207 W HN 0.399 nan 8.180 nan 0.000 0.536 208 Y N 1.338 121.621 120.300 -0.029 0.000 2.409 208 Y HA 0.215 4.755 4.550 -0.017 0.000 0.343 208 Y C 0.140 176.025 175.900 -0.025 0.000 0.973 208 Y CA -1.316 56.749 58.100 -0.058 0.000 1.064 208 Y CB 1.827 40.263 38.460 -0.039 0.000 1.207 208 Y HN 0.306 nan 8.280 nan 0.000 0.452 209 Q N 3.402 123.260 119.800 0.097 0.000 2.377 209 Q HA 0.213 4.542 4.340 -0.017 0.000 0.249 209 Q C -0.053 176.092 176.000 0.241 0.000 1.005 209 Q CA -0.413 55.468 55.803 0.130 0.000 0.912 209 Q CB 0.608 29.384 28.738 0.063 0.000 1.223 209 Q HN 0.742 nan 8.270 nan 0.000 0.459 210 M N 1.866 121.652 119.600 0.309 0.000 2.501 210 M HA 0.299 4.769 4.480 -0.017 0.000 0.261 210 M C 0.696 177.226 176.300 0.383 0.000 1.129 210 M CA 0.475 55.937 55.300 0.271 0.000 1.126 210 M CB 0.102 32.800 32.600 0.163 0.000 1.359 210 M HN 0.551 nan 8.290 nan 0.000 0.471 211 G N 0.126 109.226 108.800 0.501 0.000 2.695 211 G HA2 0.728 4.678 3.960 -0.017 0.000 0.290 211 G HA3 0.728 4.678 3.960 -0.017 0.000 0.290 211 G C -1.542 173.595 174.900 0.394 0.000 1.410 211 G CA -0.617 44.755 45.100 0.454 0.000 0.844 211 G HN 0.117 nan 8.290 nan 0.000 0.478 212 I N 0.523 121.284 120.570 0.318 0.000 2.465 212 I HA 0.270 4.430 4.170 -0.017 0.000 0.291 212 I C 0.030 176.304 176.117 0.261 0.000 1.014 212 I CA -1.083 60.389 61.300 0.287 0.000 1.093 212 I CB 2.390 40.516 38.000 0.209 0.000 1.267 212 I HN 0.147 nan 8.210 nan 0.000 0.431 213 V N 5.146 125.222 119.914 0.270 0.000 2.452 213 V HA -0.056 4.054 4.120 -0.017 0.000 0.286 213 V C 0.944 177.068 176.094 0.049 0.000 0.995 213 V CA 0.765 63.097 62.300 0.053 0.000 1.116 213 V CB 0.586 32.496 31.823 0.145 0.000 0.954 213 V HN 0.979 nan 8.190 nan 0.000 0.473 214 S N 5.514 121.150 115.700 -0.106 0.000 2.655 214 S HA 0.294 4.754 4.470 -0.017 0.000 0.231 214 S C 0.110 174.815 174.600 0.175 0.000 1.044 214 S CA 0.067 58.362 58.200 0.159 0.000 0.910 214 S CB 0.464 63.778 63.200 0.190 0.000 0.833 214 S HN 0.880 nan 8.310 nan 0.000 0.581 215 W N -0.446 120.776 121.300 -0.130 0.000 2.937 215 W HA 0.627 5.270 4.660 -0.028 0.000 0.360 215 W C -0.531 175.964 176.519 -0.040 0.000 1.215 215 W CA -0.552 56.717 57.345 -0.127 0.000 1.183 215 W CB 0.307 29.672 29.460 -0.158 0.000 1.458 215 W HN 0.445 nan 8.180 nan 0.000 0.574 216 G N 0.206 109.171 108.800 0.275 0.000 2.550 216 G HA2 0.525 4.475 3.960 -0.017 0.000 0.293 216 G HA3 0.525 4.475 3.960 -0.017 0.000 0.293 216 G C -2.035 173.029 174.900 0.273 0.000 1.402 216 G CA -0.811 44.380 45.100 0.151 0.000 0.784 216 G HN 0.517 nan 8.290 nan 0.000 0.482 220 c N 0.624 119.242 118.600 0.029 0.000 3.246 220 c HA 0.785 5.345 4.570 -0.017 0.000 0.204 220 c C 0.169 174.269 174.090 0.018 0.000 1.879 220 c CA -0.497 55.844 56.329 0.021 0.000 1.318 220 c CB -1.302 41.217 42.510 0.015 0.000 2.288 220 c HN 0.611 nan 8.230 nan 0.000 0.530 221 R N 0.418 120.904 120.500 -0.023 0.000 3.329 221 R HA 0.140 4.470 4.340 -0.017 0.000 0.251 221 R C -2.062 174.199 176.300 -0.066 0.000 1.023 221 R CA -0.689 55.396 56.100 -0.025 0.000 1.009 221 R CB 0.746 31.040 30.300 -0.011 0.000 1.250 221 R HN 0.203 nan 8.270 nan 0.000 0.518 222 D N 0.533 120.908 120.400 -0.042 0.000 2.443 222 D HA 0.205 4.835 4.640 -0.017 0.000 0.239 222 D C 1.434 177.684 176.300 -0.084 0.000 1.136 222 D CA 2.093 56.060 54.000 -0.054 0.000 0.879 222 D CB 0.912 41.705 40.800 -0.012 0.000 1.195 222 D HN 0.768 nan 8.370 nan 0.000 0.443 223 G N 1.271 109.989 108.800 -0.137 0.000 2.184 223 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.264 223 G HA3 -0.256 3.694 3.960 -0.017 0.000 0.264 223 G C 0.425 175.183 174.900 -0.237 0.000 0.975 223 G CA 0.311 45.345 45.100 -0.111 0.000 0.642 223 G HN 0.421 nan 8.290 nan 0.000 0.536 224 K N -0.513 119.649 120.400 -0.397 0.000 2.221 224 K HA 0.774 5.084 4.320 -0.017 0.000 0.243 224 K C -0.826 175.324 176.600 -0.750 0.000 0.968 224 K CA -0.623 55.471 56.287 -0.321 0.000 0.846 224 K CB 1.540 33.984 32.500 -0.093 0.000 1.141 224 K HN 0.223 nan 8.250 nan 0.000 0.434 225 Y N -1.544 118.778 120.300 0.036 0.000 2.553 225 Y HA 0.421 4.961 4.550 -0.016 0.000 0.347 225 Y C 0.749 176.544 175.900 -0.175 0.000 1.019 225 Y CA -1.126 56.917 58.100 -0.095 0.000 1.032 225 Y CB 1.979 40.294 38.460 -0.241 0.000 1.284 225 Y HN 0.685 nan 8.280 nan 0.000 0.466 226 G N 1.025 109.794 108.800 -0.051 0.000 2.444 226 G HA2 0.476 4.426 3.960 -0.017 0.000 0.268 226 G HA3 0.476 4.426 3.960 -0.017 0.000 0.268 226 G C -1.489 173.060 174.900 -0.586 0.000 1.203 226 G CA -0.139 44.829 45.100 -0.219 0.000 0.835 226 G HN 0.322 nan 8.290 nan 0.000 0.543 227 F N 0.078 119.461 119.950 -0.945 0.000 2.480 227 F HA 0.592 5.105 4.527 -0.024 0.000 0.329 227 F C -0.471 174.607 175.800 -1.203 0.000 1.091 227 F CA -0.418 56.954 58.000 -1.046 0.000 0.972 227 F CB 2.166 40.174 39.000 -1.653 0.000 1.150 227 F HN 0.325 nan 8.300 nan 0.000 0.467 228 Y N -0.251 119.674 120.300 -0.625 0.000 2.477 228 Y HA 0.406 4.943 4.550 -0.021 0.000 0.347 228 Y C 0.065 175.708 175.900 -0.427 0.000 0.981 228 Y CA -1.416 56.305 58.100 -0.632 0.000 1.033 228 Y CB 1.688 39.378 38.460 -1.283 0.000 1.245 228 Y HN 0.401 nan 8.280 nan 0.000 0.455 229 T N 2.516 117.071 114.554 0.001 0.000 2.870 229 T HA -0.032 4.307 4.350 -0.017 0.000 0.300 229 T C -0.191 174.656 174.700 0.244 0.000 0.989 229 T CA -0.092 62.090 62.100 0.137 0.000 1.139 229 T CB -0.126 68.840 68.868 0.164 0.000 0.920 229 T HN 0.464 nan 8.240 nan 0.000 0.537 230 H N 4.363 123.565 119.070 0.220 0.000 3.157 230 H HA 0.154 4.718 4.556 0.014 0.000 0.260 230 H C 1.022 176.498 175.328 0.248 0.000 1.232 230 H CA -0.519 55.733 56.048 0.340 0.000 1.488 230 H CB -0.083 29.852 29.762 0.288 0.000 1.548 230 H HN 0.394 nan 8.280 nan 0.000 0.487 231 V N 5.933 126.111 119.914 0.441 0.000 2.332 231 V HA -0.294 3.816 4.120 -0.017 0.000 0.248 231 V C 2.221 178.513 176.094 0.331 0.000 1.055 231 V CA 1.852 64.358 62.300 0.344 0.000 1.038 231 V CB -0.894 31.110 31.823 0.301 0.000 0.651 231 V HN 0.584 nan 8.190 nan 0.000 0.450 232 F N 1.369 121.528 119.950 0.348 0.000 2.126 232 F HA -0.159 4.360 4.527 -0.014 0.000 0.299 232 F C 2.571 178.473 175.800 0.169 0.000 1.096 232 F CA 1.596 59.743 58.000 0.245 0.000 1.255 232 F CB -0.331 38.807 39.000 0.230 0.000 0.997 232 F HN -0.015 nan 8.300 nan 0.000 0.479 233 R N -0.366 120.089 120.500 -0.074 0.000 2.193 233 R HA -0.101 4.228 4.340 -0.017 0.000 0.229 233 R C 1.330 177.519 176.300 -0.184 0.000 1.110 233 R CA 0.775 56.698 56.100 -0.295 0.000 0.988 233 R CB -0.514 29.559 30.300 -0.377 0.000 0.871 233 R HN 0.288 nan 8.270 nan 0.000 0.458 234 L N 0.146 121.343 121.223 -0.044 0.000 2.728 234 L HA 0.163 4.493 4.340 -0.017 0.000 0.238 234 L C 1.850 178.809 176.870 0.148 0.000 1.143 234 L CA 0.483 55.382 54.840 0.097 0.000 0.937 234 L CB -0.257 41.899 42.059 0.161 0.000 1.225 234 L HN -0.028 nan 8.230 nan 0.000 0.507 235 K N 0.181 120.551 120.400 -0.050 0.000 2.147 235 K HA -0.173 4.137 4.320 -0.017 0.000 0.205 235 K C 1.853 178.428 176.600 -0.042 0.000 1.049 235 K CA 1.163 57.421 56.287 -0.048 0.000 0.936 235 K CB 0.303 32.711 32.500 -0.154 0.000 0.722 235 K HN 0.203 nan 8.250 nan 0.000 0.446 236 K N -0.552 119.816 120.400 -0.053 0.000 2.063 236 K HA -0.211 4.098 4.320 -0.017 0.000 0.208 236 K C 1.797 178.410 176.600 0.022 0.000 1.048 236 K CA 1.783 58.056 56.287 -0.024 0.000 0.928 236 K CB -0.274 32.221 32.500 -0.009 0.000 0.713 236 K HN 0.307 nan 8.250 nan 0.000 0.442 237 W N 1.800 123.078 121.300 -0.037 0.000 2.355 237 W HA -0.134 4.517 4.660 -0.016 0.000 0.309 237 W C 1.510 177.982 176.519 -0.078 0.000 1.206 237 W CA 1.222 58.539 57.345 -0.048 0.000 1.284 237 W CB -0.291 29.175 29.460 0.010 0.000 1.145 237 W HN -0.076 nan 8.180 nan 0.000 0.502 238 I N 0.541 121.018 120.570 -0.155 0.000 2.151 238 I HA -0.380 3.779 4.170 -0.017 0.000 0.243 238 I C 2.525 178.333 176.117 -0.514 0.000 1.080 238 I CA 1.989 63.025 61.300 -0.441 0.000 1.339 238 I CB -0.839 37.094 38.000 -0.112 0.000 1.039 238 I HN 0.074 nan 8.210 nan 0.000 0.409 239 Q N 1.273 120.886 119.800 -0.313 0.000 2.084 239 Q HA -0.237 4.092 4.340 -0.017 0.000 0.202 239 Q C 2.137 177.936 176.000 -0.335 0.000 0.978 239 Q CA 1.772 57.407 55.803 -0.281 0.000 0.844 239 Q CB -0.259 28.383 28.738 -0.160 0.000 0.898 239 Q HN 0.334 nan 8.270 nan 0.000 0.426 240 K N -0.698 119.500 120.400 -0.336 0.000 2.032 240 K HA -0.142 4.167 4.320 -0.017 0.000 0.209 240 K C 1.814 178.143 176.600 -0.452 0.000 1.048 240 K CA 1.690 57.780 56.287 -0.329 0.000 0.927 240 K CB -0.199 32.150 32.500 -0.252 0.000 0.712 240 K HN 0.164 nan 8.250 nan 0.000 0.441 241 V N 1.815 121.340 119.914 -0.648 0.000 2.295 241 V HA -0.253 3.857 4.120 -0.017 0.000 0.246 241 V C 2.428 178.158 176.094 -0.607 0.000 1.049 241 V CA 1.816 63.728 62.300 -0.647 0.000 1.024 241 V CB -0.298 30.907 31.823 -1.029 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 I N -0.005 120.107 120.570 -0.764 0.000 2.252 242 I HA -0.210 3.950 4.170 -0.017 0.000 0.245 242 I C 2.287 178.200 176.117 -0.341 0.000 1.102 242 I CA 1.535 62.396 61.300 -0.733 0.000 1.385 242 I CB -0.498 37.018 38.000 -0.806 0.000 1.064 242 I HN 0.326 nan 8.210 nan 0.000 0.414 243 D N 0.346 120.555 120.400 -0.319 0.000 2.117 243 D HA -0.237 4.393 4.640 -0.017 0.000 0.197 243 D C 2.076 178.231 176.300 -0.242 0.000 0.987 243 D CA 1.213 55.080 54.000 -0.222 0.000 0.829 243 D CB -0.247 40.431 40.800 -0.203 0.000 0.961 243 D HN 0.389 nan 8.370 nan 0.000 0.460 244 Q N -1.287 118.274 119.800 -0.399 0.000 2.083 244 Q HA -0.068 4.262 4.340 -0.017 0.000 0.198 244 Q C 0.079 175.701 176.000 -0.630 0.000 0.969 244 Q CA 0.829 56.261 55.803 -0.618 0.000 0.838 244 Q CB 0.226 28.363 28.738 -1.002 0.000 0.900 244 Q HN 0.112 nan 8.270 nan 0.000 0.436 245 F N 0.000 119.929 119.950 -0.035 0.000 2.286 245 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 245 F CA 0.000 58.068 58.000 0.113 0.000 1.383 245 F CB 0.000 39.082 39.000 0.136 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574