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 2pfj_1_B DATA FIRST_RESID 16 DATA SEQUENCE RSGLEDKVSK QLESKGIKFE YEEWKVPYVI PASNHTYTPD FLLPNGIFVE DATA SEQUENCE TAGLWESDDR KKHLLIREQH PELDIRIVFS SSRTKLYKGS PTSYGEFCEK DATA SEQUENCE HGIKFADKLI PAEWIKEPKK EVPFDRLKRK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.318 176.300 0.030 0.000 0.893 16 R CA 0.000 56.111 56.100 0.019 0.000 0.921 16 R CB 0.000 30.306 30.300 0.011 0.000 0.687 17 S N 1.664 117.371 115.700 0.011 0.000 2.678 17 S HA 0.317 4.788 4.470 0.001 0.000 0.290 17 S C 0.852 175.452 174.600 -0.001 0.000 1.047 17 S CA 0.056 58.265 58.200 0.014 0.000 0.851 17 S CB 0.824 64.043 63.200 0.032 0.000 1.058 17 S HN 0.820 nan 8.310 nan 0.000 0.451 18 G N 2.721 111.519 108.800 -0.002 0.000 2.833 18 G HA2 -0.274 3.687 3.960 0.001 0.000 0.226 18 G HA3 -0.274 3.687 3.960 0.001 0.000 0.226 18 G C 1.284 176.174 174.900 -0.017 0.000 1.228 18 G CA 1.778 46.873 45.100 -0.009 0.000 0.779 18 G HN 0.804 nan 8.290 nan 0.000 0.651 19 L N -0.252 120.963 121.223 -0.014 0.000 2.027 19 L HA -0.013 4.328 4.340 0.001 0.000 0.206 19 L C 2.843 179.691 176.870 -0.037 0.000 1.074 19 L CA 1.523 56.349 54.840 -0.022 0.000 0.745 19 L CB -0.725 41.326 42.059 -0.014 0.000 0.898 19 L HN 0.303 nan 8.230 nan 0.000 0.433 20 E N 0.437 120.623 120.200 -0.024 0.000 2.097 20 E HA -0.257 4.094 4.350 0.001 0.000 0.196 20 E C 1.776 178.313 176.600 -0.106 0.000 1.000 20 E CA 1.663 58.038 56.400 -0.041 0.000 0.804 20 E CB -0.076 29.639 29.700 0.025 0.000 0.740 20 E HN 0.478 nan 8.360 nan 0.000 0.454 21 D N 0.109 120.464 120.400 -0.075 0.000 2.117 21 D HA -0.109 4.531 4.640 0.001 0.000 0.198 21 D C 1.707 177.962 176.300 -0.075 0.000 0.982 21 D CA 1.128 55.081 54.000 -0.077 0.000 0.828 21 D CB -0.023 40.749 40.800 -0.046 0.000 0.967 21 D HN 0.076 nan 8.370 nan 0.000 0.464 22 K N -0.024 120.338 120.400 -0.063 0.000 2.076 22 K HA 0.015 4.335 4.320 0.001 0.000 0.204 22 K C 2.026 178.581 176.600 -0.074 0.000 1.051 22 K CA 0.467 56.721 56.287 -0.054 0.000 0.949 22 K CB 0.131 32.608 32.500 -0.038 0.000 0.726 22 K HN -0.028 nan 8.250 nan 0.000 0.443 23 V N 1.599 121.452 119.914 -0.101 0.000 2.809 23 V HA -0.196 3.925 4.120 0.001 0.000 0.256 23 V C 2.320 178.274 176.094 -0.233 0.000 1.080 23 V CA 1.828 64.047 62.300 -0.135 0.000 1.102 23 V CB -0.341 31.405 31.823 -0.128 0.000 0.705 23 V HN 0.381 nan 8.190 nan 0.000 0.475 24 S N 0.868 116.404 115.700 -0.272 0.000 2.355 24 S HA -0.241 4.229 4.470 0.001 0.000 0.222 24 S C 1.969 176.514 174.600 -0.092 0.000 1.031 24 S CA 1.401 59.390 58.200 -0.352 0.000 0.993 24 S CB -0.422 62.635 63.200 -0.238 0.000 0.859 24 S HN 0.587 nan 8.310 nan 0.000 0.453 25 K N 1.077 121.445 120.400 -0.052 0.000 2.097 25 K HA -0.085 4.235 4.320 0.001 0.000 0.205 25 K C 2.631 179.232 176.600 0.002 0.000 1.050 25 K CA 1.344 57.630 56.287 -0.002 0.000 0.938 25 K CB -0.243 32.249 32.500 -0.013 0.000 0.718 25 K HN 0.572 nan 8.250 nan 0.000 0.442 26 Q N 1.095 120.878 119.800 -0.028 0.000 2.167 26 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 26 Q C 1.995 177.996 176.000 0.002 0.000 0.970 26 Q CA 1.125 56.918 55.803 -0.018 0.000 0.855 26 Q CB 0.065 28.782 28.738 -0.035 0.000 0.911 26 Q HN 0.330 nan 8.270 nan 0.000 0.438 27 L N 0.409 121.631 121.223 -0.002 0.000 2.023 27 L HA -0.144 4.197 4.340 0.001 0.000 0.205 27 L C 2.226 179.176 176.870 0.133 0.000 1.073 27 L CA 1.411 56.292 54.840 0.068 0.000 0.745 27 L CB -0.210 41.895 42.059 0.078 0.000 0.900 27 L HN 0.198 nan 8.230 nan 0.000 0.435 28 E N -0.803 119.505 120.200 0.179 0.000 2.267 28 E HA -0.230 4.121 4.350 0.001 0.000 0.197 28 E C 2.169 178.814 176.600 0.075 0.000 0.998 28 E CA 1.164 57.651 56.400 0.144 0.000 0.830 28 E CB -0.108 29.682 29.700 0.150 0.000 0.751 28 E HN 0.262 nan 8.360 nan 0.000 0.491 29 S N 0.143 115.877 115.700 0.057 0.000 2.469 29 S HA -0.122 4.348 4.470 0.001 0.000 0.238 29 S C 1.364 175.984 174.600 0.033 0.000 0.998 29 S CA 1.093 59.313 58.200 0.035 0.000 0.957 29 S CB 0.087 63.301 63.200 0.022 0.000 0.764 29 S HN 0.119 nan 8.310 nan 0.000 0.514 30 K N -0.770 119.657 120.400 0.044 0.000 2.413 30 K HA 0.334 4.655 4.320 0.001 0.000 0.204 30 K C 1.153 177.778 176.600 0.042 0.000 1.041 30 K CA 0.414 56.724 56.287 0.039 0.000 1.082 30 K CB 0.648 33.171 32.500 0.038 0.000 0.871 30 K HN 0.328 nan 8.250 nan 0.000 0.535 31 G N 1.764 110.593 108.800 0.048 0.000 2.267 31 G HA2 -0.293 3.668 3.960 0.001 0.000 0.257 31 G HA3 -0.293 3.668 3.960 0.001 0.000 0.257 31 G C 0.246 175.174 174.900 0.047 0.000 0.998 31 G CA -0.027 45.097 45.100 0.039 0.000 0.620 31 G HN 0.213 nan 8.290 nan 0.000 0.529 32 I N 1.361 121.974 120.570 0.072 0.000 2.683 32 I HA 0.203 4.374 4.170 0.001 0.000 0.286 32 I C 0.746 176.926 176.117 0.105 0.000 1.175 32 I CA 0.524 61.877 61.300 0.089 0.000 1.429 32 I CB 0.694 38.760 38.000 0.110 0.000 1.371 32 I HN 0.018 nan 8.210 nan 0.000 0.569 33 K N 7.461 127.890 120.400 0.048 0.000 2.263 33 K HA 0.313 4.634 4.320 0.001 0.000 0.282 33 K C -0.571 176.034 176.600 0.008 0.000 1.089 33 K CA -0.342 55.916 56.287 -0.047 0.000 0.907 33 K CB 0.371 32.833 32.500 -0.064 0.000 1.148 33 K HN 0.380 nan 8.250 nan 0.000 0.470 34 F N -0.273 119.710 119.950 0.055 0.000 2.380 34 F HA 0.434 4.961 4.527 0.001 0.000 0.321 34 F C 0.048 175.910 175.800 0.102 0.000 1.103 34 F CA -1.032 57.015 58.000 0.078 0.000 1.067 34 F CB 0.752 39.801 39.000 0.081 0.000 1.265 34 F HN 0.209 nan 8.300 nan 0.000 0.517 35 E N 1.159 121.566 120.200 0.345 0.000 2.113 35 E HA 0.122 4.473 4.350 0.001 0.000 0.273 35 E C -1.945 174.914 176.600 0.432 0.000 0.924 35 E CA -0.748 55.820 56.400 0.281 0.000 0.764 35 E CB 1.753 31.597 29.700 0.241 0.000 1.104 35 E HN 0.710 nan 8.360 nan 0.000 0.406 36 Y N 2.484 122.961 120.300 0.294 0.000 2.385 36 Y HA 0.094 4.644 4.550 0.000 0.000 0.341 36 Y C 0.331 176.308 175.900 0.128 0.000 0.965 36 Y CA -0.513 57.749 58.100 0.270 0.000 1.180 36 Y CB 0.411 39.095 38.460 0.372 0.000 1.139 36 Y HN 0.705 nan 8.280 nan 0.000 0.502 37 E N 2.952 122.884 120.200 -0.447 0.000 2.539 37 E HA -0.367 3.984 4.350 0.001 0.000 0.253 37 E C 0.968 177.446 176.600 -0.204 0.000 1.145 37 E CA 1.109 57.258 56.400 -0.417 0.000 0.738 37 E CB -0.390 28.883 29.700 -0.712 0.000 1.308 37 E HN 0.920 nan 8.360 nan 0.000 0.409 38 E N -0.745 119.378 120.200 -0.129 0.000 2.102 38 E HA -0.034 4.317 4.350 0.001 0.000 0.190 38 E C 0.069 176.461 176.600 -0.347 0.000 0.971 38 E CA 0.648 56.889 56.400 -0.264 0.000 0.821 38 E CB 0.310 29.802 29.700 -0.347 0.000 0.777 38 E HN 0.317 nan 8.360 nan 0.000 0.460 39 W N 1.478 122.764 121.300 -0.022 0.000 2.433 39 W HA 0.409 5.070 4.660 0.003 0.000 0.315 39 W C -0.432 176.078 176.519 -0.015 0.000 1.087 39 W CA -0.852 56.486 57.345 -0.012 0.000 1.205 39 W CB 1.229 30.689 29.460 -0.001 0.000 1.288 39 W HN -0.264 nan 8.180 nan 0.000 0.504 40 K N 2.094 122.647 120.400 0.255 0.000 2.182 40 K HA 0.570 4.891 4.320 0.001 0.000 0.262 40 K C -0.994 175.704 176.600 0.164 0.000 0.957 40 K CA -0.978 55.402 56.287 0.154 0.000 0.842 40 K CB 2.032 34.584 32.500 0.087 0.000 1.099 40 K HN 0.157 nan 8.250 nan 0.000 0.438 41 V N 5.007 125.004 119.914 0.140 0.000 2.328 41 V HA 0.239 4.360 4.120 0.001 0.000 0.278 41 V C -1.627 174.575 176.094 0.180 0.000 1.021 41 V CA -1.579 60.802 62.300 0.136 0.000 0.838 41 V CB 0.652 32.543 31.823 0.113 0.000 0.999 41 V HN 0.773 nan 8.190 nan 0.000 0.447 42 P HA 0.502 nan 4.420 nan 0.000 0.277 42 P C -1.382 176.023 177.300 0.175 0.000 1.240 42 P CA -0.128 63.017 63.100 0.075 0.000 0.798 42 P CB 0.978 32.695 31.700 0.028 0.000 0.979 43 Y N -1.829 118.474 120.300 0.004 0.000 2.702 43 Y HA 0.551 5.101 4.550 0.001 0.000 0.336 43 Y C -1.663 174.237 175.900 0.000 0.000 1.203 43 Y CA -1.392 56.709 58.100 0.001 0.000 1.072 43 Y CB 0.319 38.780 38.460 0.001 0.000 1.327 43 Y HN 0.132 nan 8.280 nan 0.000 0.456 44 V N 3.182 123.183 119.914 0.145 0.000 2.612 44 V HA 0.488 4.609 4.120 0.001 0.000 0.301 44 V C -0.123 176.069 176.094 0.164 0.000 1.046 44 V CA -0.794 61.531 62.300 0.042 0.000 0.946 44 V CB 1.709 33.555 31.823 0.040 0.000 1.003 44 V HN 0.701 nan 8.190 nan 0.000 0.459 45 I N 5.001 125.622 120.570 0.084 0.000 2.336 45 I HA 0.405 4.576 4.170 0.001 0.000 0.292 45 I C -1.967 174.188 176.117 0.063 0.000 0.991 45 I CA -1.548 59.819 61.300 0.112 0.000 1.227 45 I CB 1.829 39.895 38.000 0.111 0.000 1.366 45 I HN 0.541 nan 8.210 nan 0.000 0.466 46 P HA 0.307 nan 4.420 nan 0.000 0.274 46 P C -0.549 176.777 177.300 0.043 0.000 1.246 46 P CA -0.550 62.575 63.100 0.042 0.000 0.795 46 P CB 0.549 32.271 31.700 0.037 0.000 1.006 47 A N 1.328 124.169 122.820 0.034 0.000 2.507 47 A HA 0.471 4.792 4.320 0.001 0.000 0.235 47 A C 0.415 178.032 177.584 0.056 0.000 1.070 47 A CA 0.453 52.515 52.037 0.042 0.000 0.768 47 A CB -0.605 18.412 19.000 0.028 0.000 1.011 47 A HN 0.657 nan 8.150 nan 0.000 0.502 48 S N 1.043 116.801 115.700 0.096 0.000 2.556 48 S HA 0.539 5.010 4.470 0.001 0.000 0.271 48 S C -0.896 173.779 174.600 0.125 0.000 1.135 48 S CA -1.029 57.222 58.200 0.085 0.000 0.858 48 S CB 0.958 64.216 63.200 0.097 0.000 1.114 48 S HN 0.738 nan 8.310 nan 0.000 0.468 49 N N 1.580 120.261 118.700 -0.032 0.000 2.499 49 N HA 0.511 5.251 4.740 0.001 0.000 0.281 49 N C -0.659 174.704 175.510 -0.246 0.000 1.098 49 N CA -0.551 52.486 53.050 -0.022 0.000 0.979 49 N CB 0.578 39.048 38.487 -0.027 0.000 1.121 49 N HN 0.581 nan 8.380 nan 0.000 0.466 50 H N -0.757 118.331 119.070 0.031 0.000 2.977 50 H HA 0.489 5.046 4.556 0.002 0.000 0.350 50 H C -0.670 174.689 175.328 0.052 0.000 1.238 50 H CA -0.810 55.261 56.048 0.037 0.000 1.124 50 H CB 2.179 31.962 29.762 0.036 0.000 1.866 50 H HN 0.593 nan 8.280 nan 0.000 0.550 51 T N -1.220 113.444 114.554 0.184 0.000 2.912 51 T HA 0.399 4.750 4.350 0.001 0.000 0.299 51 T C -1.447 173.355 174.700 0.170 0.000 1.052 51 T CA -0.821 61.360 62.100 0.136 0.000 0.996 51 T CB 1.842 70.748 68.868 0.062 0.000 1.070 51 T HN 0.492 nan 8.240 nan 0.000 0.465 52 Y N 1.769 122.075 120.300 0.010 0.000 2.377 52 Y HA 0.634 5.185 4.550 0.002 0.000 0.339 52 Y C -0.692 175.184 175.900 -0.040 0.000 1.011 52 Y CA -0.798 57.299 58.100 -0.005 0.000 1.093 52 Y CB 2.123 40.581 38.460 -0.004 0.000 1.201 52 Y HN 0.814 nan 8.280 nan 0.000 0.455 53 T N 8.957 123.131 114.554 -0.632 0.000 2.963 53 T HA 0.318 4.669 4.350 0.001 0.000 0.343 53 T C -2.779 171.414 174.700 -0.845 0.000 1.146 53 T CA -1.309 60.429 62.100 -0.603 0.000 1.016 53 T CB 0.504 69.217 68.868 -0.260 0.000 1.046 53 T HN 0.441 nan 8.240 nan 0.000 0.496 54 P HA 0.221 nan 4.420 nan 0.000 0.271 54 P C 0.438 177.636 177.300 -0.171 0.000 1.216 54 P CA -0.275 62.530 63.100 -0.492 0.000 0.776 54 P CB 1.064 32.639 31.700 -0.210 0.000 0.881 55 D N 1.067 121.407 120.400 -0.100 0.000 2.149 55 D HA -0.093 4.548 4.640 0.001 0.000 0.198 55 D C 0.208 176.183 176.300 -0.542 0.000 0.990 55 D CA 1.732 55.544 54.000 -0.312 0.000 0.839 55 D CB -0.049 40.602 40.800 -0.249 0.000 0.948 55 D HN 0.402 nan 8.370 nan 0.000 0.460 56 F N -0.567 119.452 119.950 0.115 0.000 2.581 56 F HA 0.330 4.857 4.527 0.001 0.000 0.311 56 F C -0.633 175.214 175.800 0.079 0.000 1.113 56 F CA -1.153 56.901 58.000 0.091 0.000 0.935 56 F CB 2.100 41.141 39.000 0.069 0.000 1.232 56 F HN -0.339 nan 8.300 nan 0.000 0.445 57 L N 5.283 126.603 121.223 0.161 0.000 2.345 57 L HA 0.567 4.908 4.340 0.001 0.000 0.274 57 L C -0.971 175.863 176.870 -0.060 0.000 0.999 57 L CA -0.423 54.326 54.840 -0.152 0.000 0.849 57 L CB 0.681 42.542 42.059 -0.330 0.000 1.220 57 L HN 0.506 nan 8.230 nan 0.000 0.422 58 L N 6.152 127.333 121.223 -0.071 0.000 2.476 58 L HA 0.288 4.629 4.340 0.001 0.000 0.264 58 L C -0.932 175.905 176.870 -0.055 0.000 1.224 58 L CA -1.251 53.569 54.840 -0.035 0.000 0.821 58 L CB 0.030 42.076 42.059 -0.022 0.000 1.101 58 L HN 0.488 nan 8.230 nan 0.000 0.488 59 P HA -0.077 nan 4.420 nan 0.000 0.229 59 P C 0.649 177.938 177.300 -0.018 0.000 1.160 59 P CA 1.135 64.227 63.100 -0.013 0.000 0.777 59 P CB 0.004 31.702 31.700 -0.003 0.000 0.814 60 N N 0.092 118.774 118.700 -0.029 0.000 2.205 60 N HA -0.112 4.629 4.740 0.001 0.000 0.186 60 N C 1.354 176.831 175.510 -0.054 0.000 1.015 60 N CA 1.232 54.262 53.050 -0.033 0.000 0.862 60 N CB -0.347 38.120 38.487 -0.033 0.000 0.986 60 N HN 0.236 nan 8.380 nan 0.000 0.429 61 G N 0.373 109.113 108.800 -0.099 0.000 2.179 61 G HA2 -0.220 3.741 3.960 0.001 0.000 0.220 61 G HA3 -0.220 3.741 3.960 0.001 0.000 0.220 61 G C 0.019 174.783 174.900 -0.227 0.000 0.990 61 G CA -0.450 44.554 45.100 -0.160 0.000 0.646 61 G HN 0.166 nan 8.290 nan 0.000 0.517 62 I N 1.268 121.725 120.570 -0.188 0.000 2.371 62 I HA 0.446 4.616 4.170 0.001 0.000 0.290 62 I C 0.245 176.252 176.117 -0.183 0.000 1.028 62 I CA -0.604 60.607 61.300 -0.147 0.000 1.345 62 I CB 0.526 38.453 38.000 -0.122 0.000 1.407 62 I HN 0.022 nan 8.210 nan 0.000 0.501 63 F N 5.720 125.673 119.950 0.005 0.000 2.404 63 F HA 0.423 4.951 4.527 0.001 0.000 0.345 63 F C 0.098 175.946 175.800 0.080 0.000 1.110 63 F CA -0.480 57.556 58.000 0.060 0.000 1.130 63 F CB 1.319 40.356 39.000 0.061 0.000 1.129 63 F HN 0.036 nan 8.300 nan 0.000 0.500 64 V N 2.924 123.049 119.914 0.351 0.000 2.487 64 V HA 0.321 4.441 4.120 0.001 0.000 0.298 64 V C -0.685 175.608 176.094 0.331 0.000 1.028 64 V CA -0.753 61.733 62.300 0.311 0.000 0.860 64 V CB 1.733 33.739 31.823 0.306 0.000 0.991 64 V HN 0.621 nan 8.190 nan 0.000 0.427 65 E N 3.510 123.836 120.200 0.211 0.000 2.133 65 E HA 0.493 4.844 4.350 0.001 0.000 0.274 65 E C -0.116 176.506 176.600 0.037 0.000 0.930 65 E CA -0.372 56.116 56.400 0.146 0.000 0.770 65 E CB 1.452 31.230 29.700 0.130 0.000 1.104 65 E HN 0.773 nan 8.360 nan 0.000 0.403 66 T N 1.860 116.477 114.554 0.104 0.000 2.771 66 T HA 0.753 5.104 4.350 0.001 0.000 0.291 66 T C -0.105 174.579 174.700 -0.027 0.000 0.954 66 T CA -0.681 61.447 62.100 0.046 0.000 1.045 66 T CB 1.303 70.272 68.868 0.167 0.000 0.917 66 T HN 0.484 nan 8.240 nan 0.000 0.484 67 A N 2.649 125.388 122.820 -0.134 0.000 2.359 67 A HA 0.837 5.158 4.320 0.001 0.000 0.303 67 A C 0.687 178.323 177.584 0.087 0.000 1.066 67 A CA -0.511 51.466 52.037 -0.099 0.000 0.730 67 A CB 1.522 20.247 19.000 -0.459 0.000 1.211 67 A HN 1.042 nan 8.150 nan 0.000 0.439 68 G N 0.914 109.812 108.800 0.163 0.000 2.568 68 G HA2 0.376 4.337 3.960 0.001 0.000 0.212 68 G HA3 0.376 4.337 3.960 0.001 0.000 0.212 68 G C 0.319 175.425 174.900 0.345 0.000 1.821 68 G CA -0.368 44.866 45.100 0.223 0.000 0.904 68 G HN 0.663 nan 8.290 nan 0.000 0.566 69 L N 0.524 121.922 121.223 0.293 0.000 2.410 69 L HA 0.287 4.628 4.340 0.001 0.000 0.273 69 L C -1.102 175.987 176.870 0.365 0.000 1.144 69 L CA -0.509 54.543 54.840 0.355 0.000 0.863 69 L CB 0.804 42.996 42.059 0.222 0.000 1.140 69 L HN 0.448 nan 8.230 nan 0.000 0.463 70 W N 6.111 127.451 121.300 0.067 0.000 2.485 70 W HA 0.381 5.041 4.660 0.001 0.000 0.297 70 W C -0.250 176.079 176.519 -0.318 0.000 0.999 70 W CA -0.734 56.443 57.345 -0.281 0.000 1.512 70 W CB 0.730 29.811 29.460 -0.631 0.000 1.322 70 W HN 0.488 nan 8.180 nan 0.000 0.419 71 E N 0.995 121.060 120.200 -0.225 0.000 2.790 71 E HA 0.174 4.525 4.350 0.001 0.000 0.256 71 E C 1.226 177.550 176.600 -0.460 0.000 1.246 71 E CA -0.217 56.032 56.400 -0.250 0.000 1.041 71 E CB 1.248 30.891 29.700 -0.095 0.000 1.272 71 E HN 0.183 nan 8.360 nan 0.000 0.603 72 S N 0.483 115.989 115.700 -0.324 0.000 2.359 72 S HA -0.238 4.233 4.470 0.001 0.000 0.222 72 S C 1.306 175.696 174.600 -0.350 0.000 1.038 72 S CA 2.095 60.087 58.200 -0.347 0.000 1.051 72 S CB -0.484 62.580 63.200 -0.227 0.000 0.944 72 S HN 0.455 nan 8.310 nan 0.000 0.433 73 D N 1.118 121.364 120.400 -0.256 0.000 2.116 73 D HA -0.140 4.501 4.640 0.001 0.000 0.193 73 D C 1.670 177.810 176.300 -0.267 0.000 0.998 73 D CA 1.601 55.470 54.000 -0.218 0.000 0.836 73 D CB -0.553 40.157 40.800 -0.151 0.000 0.951 73 D HN 0.567 nan 8.370 nan 0.000 0.449 74 D N 0.865 121.068 120.400 -0.327 0.000 2.117 74 D HA -0.129 4.511 4.640 0.001 0.000 0.197 74 D C 2.207 178.231 176.300 -0.461 0.000 0.987 74 D CA 0.681 54.483 54.000 -0.329 0.000 0.829 74 D CB -0.215 40.411 40.800 -0.290 0.000 0.961 74 D HN 0.280 nan 8.370 nan 0.000 0.460 75 R N 1.024 121.010 120.500 -0.856 0.000 2.080 75 R HA -0.100 4.241 4.340 0.001 0.000 0.236 75 R C 2.379 178.509 176.300 -0.283 0.000 1.137 75 R CA 0.977 56.583 56.100 -0.824 0.000 0.943 75 R CB -0.224 29.386 30.300 -1.151 0.000 0.846 75 R HN 0.157 nan 8.270 nan 0.000 0.431 76 K N 0.904 121.143 120.400 -0.268 0.000 2.063 76 K HA -0.188 4.133 4.320 0.001 0.000 0.208 76 K C 2.128 178.654 176.600 -0.125 0.000 1.048 76 K CA 1.375 57.571 56.287 -0.153 0.000 0.928 76 K CB -0.052 32.355 32.500 -0.156 0.000 0.713 76 K HN 0.057 nan 8.250 nan 0.000 0.442 77 K N -0.035 120.273 120.400 -0.154 0.000 2.001 77 K HA -0.279 4.042 4.320 0.001 0.000 0.214 77 K C 2.159 178.680 176.600 -0.133 0.000 1.050 77 K CA 2.145 58.337 56.287 -0.158 0.000 0.934 77 K CB -0.257 32.120 32.500 -0.205 0.000 0.718 77 K HN 0.219 nan 8.250 nan 0.000 0.443 78 H N 0.040 119.013 119.070 -0.161 0.000 2.456 78 H HA -0.032 4.524 4.556 0.001 0.000 0.296 78 H C 1.767 177.086 175.328 -0.015 0.000 1.079 78 H CA 1.526 57.527 56.048 -0.078 0.000 1.322 78 H CB 0.059 29.892 29.762 0.117 0.000 1.388 78 H HN 0.168 nan 8.280 nan 0.000 0.538 79 L N -0.727 120.480 121.223 -0.026 0.000 2.131 79 L HA -0.066 4.275 4.340 0.001 0.000 0.206 79 L C 2.162 178.979 176.870 -0.088 0.000 1.087 79 L CA 0.512 55.322 54.840 -0.051 0.000 0.767 79 L CB -0.116 41.943 42.059 -0.000 0.000 0.917 79 L HN 0.303 nan 8.230 nan 0.000 0.441 80 L N -0.535 120.633 121.223 -0.090 0.000 2.044 80 L HA -0.201 4.140 4.340 0.001 0.000 0.205 80 L C 2.403 179.218 176.870 -0.092 0.000 1.075 80 L CA 1.283 56.074 54.840 -0.083 0.000 0.747 80 L CB -0.293 41.720 42.059 -0.076 0.000 0.903 80 L HN 0.137 nan 8.230 nan 0.000 0.435 81 I N -0.660 119.854 120.570 -0.094 0.000 2.151 81 I HA -0.350 3.821 4.170 0.001 0.000 0.243 81 I C 2.773 178.850 176.117 -0.067 0.000 1.080 81 I CA 1.367 62.649 61.300 -0.029 0.000 1.339 81 I CB -0.367 37.609 38.000 -0.040 0.000 1.039 81 I HN 0.183 nan 8.210 nan 0.000 0.409 82 R N 0.541 120.934 120.500 -0.177 0.000 2.105 82 R HA -0.190 4.150 4.340 0.001 0.000 0.239 82 R C 2.170 178.416 176.300 -0.090 0.000 1.135 82 R CA 1.585 57.593 56.100 -0.152 0.000 0.967 82 R CB -0.182 29.988 30.300 -0.218 0.000 0.861 82 R HN 0.498 nan 8.270 nan 0.000 0.442 83 E N -0.175 119.970 120.200 -0.093 0.000 2.107 83 E HA -0.193 4.158 4.350 0.001 0.000 0.191 83 E C 1.858 178.384 176.600 -0.123 0.000 0.982 83 E CA 0.952 57.302 56.400 -0.082 0.000 0.809 83 E CB 0.098 29.756 29.700 -0.070 0.000 0.756 83 E HN 0.379 nan 8.360 nan 0.000 0.459 84 Q N -0.628 119.059 119.800 -0.189 0.000 2.402 84 Q HA 0.029 4.370 4.340 0.001 0.000 0.206 84 Q C -0.021 175.581 176.000 -0.663 0.000 0.919 84 Q CA 0.452 56.024 55.803 -0.386 0.000 0.923 84 Q CB 0.705 29.194 28.738 -0.416 0.000 1.048 84 Q HN 0.247 nan 8.270 nan 0.000 0.515 85 H N -1.277 117.765 119.070 -0.047 0.000 2.490 85 H HA 0.183 4.740 4.556 0.001 0.000 0.230 85 H C -2.170 173.131 175.328 -0.044 0.000 1.417 85 H CA -1.740 54.281 56.048 -0.044 0.000 1.449 85 H CB 1.097 30.827 29.762 -0.053 0.000 1.649 85 H HN 0.077 nan 8.280 nan 0.000 0.519 86 P HA -0.106 nan 4.420 nan 0.000 0.225 86 P C 1.130 178.443 177.300 0.021 0.000 1.148 86 P CA 1.165 64.270 63.100 0.009 0.000 0.779 86 P CB 0.503 32.200 31.700 -0.006 0.000 0.780 87 E N -0.792 119.430 120.200 0.036 0.000 2.299 87 E HA 0.031 4.382 4.350 0.001 0.000 0.193 87 E C 0.506 177.124 176.600 0.029 0.000 0.998 87 E CA 0.063 56.478 56.400 0.024 0.000 0.851 87 E CB -0.130 29.581 29.700 0.018 0.000 0.795 87 E HN 0.295 nan 8.360 nan 0.000 0.492 88 L N 2.365 123.614 121.223 0.044 0.000 2.410 88 L HA 0.141 4.482 4.340 0.001 0.000 0.273 88 L C 0.037 176.957 176.870 0.083 0.000 1.152 88 L CA -0.287 54.593 54.840 0.066 0.000 0.855 88 L CB 0.249 42.311 42.059 0.005 0.000 1.129 88 L HN -0.103 nan 8.230 nan 0.000 0.463 89 D N 4.628 125.107 120.400 0.132 0.000 2.467 89 D HA 0.418 5.059 4.640 0.001 0.000 0.220 89 D C -0.586 175.815 176.300 0.168 0.000 1.103 89 D CA -0.192 53.863 54.000 0.092 0.000 0.886 89 D CB 0.492 41.299 40.800 0.010 0.000 1.025 89 D HN 0.240 nan 8.370 nan 0.000 0.514 90 I N 3.980 124.660 120.570 0.183 0.000 2.362 90 I HA 0.430 4.600 4.170 0.001 0.000 0.289 90 I C 0.463 176.693 176.117 0.189 0.000 0.994 90 I CA -0.649 60.805 61.300 0.257 0.000 1.158 90 I CB 1.230 39.423 38.000 0.322 0.000 1.315 90 I HN 0.028 nan 8.210 nan 0.000 0.451 91 R N 6.148 126.681 120.500 0.055 0.000 2.854 91 R HA 0.762 5.103 4.340 0.001 0.000 0.271 91 R C -1.167 175.153 176.300 0.032 0.000 0.994 91 R CA -0.971 55.101 56.100 -0.047 0.000 0.945 91 R CB 2.590 32.617 30.300 -0.455 0.000 1.194 91 R HN 0.467 nan 8.270 nan 0.000 0.476 92 I N 1.152 121.735 120.570 0.022 0.000 2.404 92 I HA 0.322 4.492 4.170 0.001 0.000 0.293 92 I C -0.471 175.581 176.117 -0.108 0.000 0.992 92 I CA -1.107 60.033 61.300 -0.267 0.000 1.149 92 I CB 2.138 39.548 38.000 -0.984 0.000 1.315 92 I HN 0.164 nan 8.210 nan 0.000 0.446 93 V N 6.751 126.567 119.914 -0.162 0.000 2.294 93 V HA 0.314 4.434 4.120 0.001 0.000 0.272 93 V C -0.188 175.812 176.094 -0.156 0.000 1.027 93 V CA -0.349 61.906 62.300 -0.077 0.000 0.823 93 V CB 0.236 32.046 31.823 -0.021 0.000 1.030 93 V HN 0.394 nan 8.190 nan 0.000 0.457 94 F N 2.326 122.306 119.950 0.050 0.000 2.399 94 F HA 0.180 4.709 4.527 0.003 0.000 0.342 94 F C 1.843 177.679 175.800 0.060 0.000 1.106 94 F CA 0.573 58.601 58.000 0.047 0.000 1.196 94 F CB 1.540 40.598 39.000 0.097 0.000 1.163 94 F HN 0.471 nan 8.300 nan 0.000 0.547 95 S N 1.146 117.012 115.700 0.277 0.000 2.370 95 S HA -0.151 4.320 4.470 0.001 0.000 0.226 95 S C 0.693 175.397 174.600 0.173 0.000 1.033 95 S CA 1.591 59.902 58.200 0.184 0.000 1.011 95 S CB -0.154 63.148 63.200 0.170 0.000 0.852 95 S HN 0.561 nan 8.310 nan 0.000 0.457 96 S N -0.341 115.489 115.700 0.217 0.000 2.382 96 S HA 0.287 4.757 4.470 0.001 0.000 0.228 96 S C 0.319 174.934 174.600 0.024 0.000 0.996 96 S CA 0.051 58.316 58.200 0.107 0.000 1.094 96 S CB 0.732 63.956 63.200 0.040 0.000 1.209 96 S HN 0.425 nan 8.310 nan 0.000 0.420 97 S N 4.030 119.736 115.700 0.011 0.000 2.595 97 S HA 0.017 4.488 4.470 0.001 0.000 0.235 97 S C 1.496 175.965 174.600 -0.219 0.000 0.974 97 S CA 0.077 58.125 58.200 -0.254 0.000 0.942 97 S CB -0.293 62.859 63.200 -0.080 0.000 0.766 97 S HN 0.752 nan 8.310 nan 0.000 0.536 98 R N 0.786 121.198 120.500 -0.147 0.000 2.161 98 R HA 0.071 4.412 4.340 0.001 0.000 0.213 98 R C 0.353 176.502 176.300 -0.251 0.000 1.055 98 R CA 0.598 56.612 56.100 -0.144 0.000 0.996 98 R CB -0.821 29.430 30.300 -0.080 0.000 0.901 98 R HN 0.358 nan 8.270 nan 0.000 0.456 99 T N 2.717 117.041 114.554 -0.384 0.000 2.933 99 T HA -0.020 4.330 4.350 0.001 0.000 0.306 99 T C 0.428 174.720 174.700 -0.679 0.000 1.045 99 T CA 0.556 62.318 62.100 -0.563 0.000 1.143 99 T CB 0.572 68.951 68.868 -0.816 0.000 1.003 99 T HN -0.060 nan 8.240 nan 0.000 0.540 100 K N 3.184 123.323 120.400 -0.435 0.000 2.144 100 K HA 0.274 4.595 4.320 0.001 0.000 0.270 100 K C 1.526 177.986 176.600 -0.232 0.000 1.005 100 K CA -0.498 55.603 56.287 -0.311 0.000 0.932 100 K CB 1.099 33.453 32.500 -0.243 0.000 1.021 100 K HN 0.489 nan 8.250 nan 0.000 0.462 101 L N 1.517 122.699 121.223 -0.068 0.000 2.081 101 L HA -0.202 4.139 4.340 0.001 0.000 0.212 101 L C 0.579 177.589 176.870 0.234 0.000 1.080 101 L CA 1.462 56.407 54.840 0.174 0.000 0.754 101 L CB -0.600 41.571 42.059 0.186 0.000 0.893 101 L HN 0.697 nan 8.230 nan 0.000 0.433 102 Y N -5.226 115.073 120.300 -0.003 0.000 2.741 102 Y HA 0.368 4.918 4.550 -0.001 0.000 0.339 102 Y C -0.633 175.257 175.900 -0.017 0.000 1.226 102 Y CA -2.169 55.925 58.100 -0.009 0.000 1.072 102 Y CB 0.262 38.712 38.460 -0.017 0.000 1.331 102 Y HN -0.355 nan 8.280 nan 0.000 0.453 103 K N 2.027 122.505 120.400 0.130 0.000 2.397 103 K HA 0.030 4.351 4.320 0.001 0.000 0.263 103 K C 0.905 177.452 176.600 -0.089 0.000 1.143 103 K CA 1.691 57.999 56.287 0.036 0.000 1.207 103 K CB -0.729 31.835 32.500 0.106 0.000 0.804 103 K HN 1.313 nan 8.250 nan 0.000 0.494 104 G N 2.909 111.624 108.800 -0.142 0.000 2.393 104 G HA2 -0.290 3.671 3.960 0.001 0.000 0.299 104 G HA3 -0.290 3.671 3.960 0.001 0.000 0.299 104 G C 0.145 174.863 174.900 -0.303 0.000 0.990 104 G CA 0.810 45.812 45.100 -0.163 0.000 1.118 104 G HN 0.572 nan 8.290 nan 0.000 0.513 105 S N 0.376 115.752 115.700 -0.540 0.000 2.562 105 S HA 0.649 5.119 4.470 0.001 0.000 0.275 105 S C 0.118 174.551 174.600 -0.279 0.000 1.281 105 S CA -0.896 56.931 58.200 -0.622 0.000 1.045 105 S CB 1.368 63.963 63.200 -1.009 0.000 0.962 105 S HN 0.199 nan 8.310 nan 0.000 0.503 106 P HA 0.039 nan 4.420 nan 0.000 0.226 106 P C -0.021 177.239 177.300 -0.066 0.000 1.153 106 P CA 0.562 63.611 63.100 -0.085 0.000 0.777 106 P CB -0.315 31.363 31.700 -0.037 0.000 0.794 107 T N 0.863 115.377 114.554 -0.067 0.000 2.806 107 T HA 0.347 4.698 4.350 0.001 0.000 0.290 107 T C 0.522 175.204 174.700 -0.031 0.000 0.966 107 T CA -0.440 61.661 62.100 0.002 0.000 1.060 107 T CB 1.053 69.977 68.868 0.094 0.000 0.927 107 T HN 0.085 nan 8.240 nan 0.000 0.485 108 S N 2.656 118.345 115.700 -0.019 0.000 2.646 108 S HA 0.310 4.781 4.470 0.001 0.000 0.276 108 S C 0.860 175.478 174.600 0.029 0.000 1.222 108 S CA -0.749 57.402 58.200 -0.082 0.000 1.014 108 S CB 0.397 63.536 63.200 -0.103 0.000 0.991 108 S HN 0.512 nan 8.310 nan 0.000 0.533 109 Y N 2.054 122.255 120.300 -0.165 0.000 2.139 109 Y HA -0.102 4.449 4.550 0.002 0.000 0.282 109 Y C 2.649 178.309 175.900 -0.401 0.000 1.179 109 Y CA 1.199 59.158 58.100 -0.234 0.000 1.161 109 Y CB -1.641 36.446 38.460 -0.623 0.000 0.970 109 Y HN 0.904 nan 8.280 nan 0.000 0.511 110 G N -0.262 108.311 108.800 -0.379 0.000 2.511 110 G HA2 -0.266 3.695 3.960 0.001 0.000 0.216 110 G HA3 -0.266 3.695 3.960 0.001 0.000 0.216 110 G C 1.563 176.319 174.900 -0.240 0.000 1.218 110 G CA 1.062 45.813 45.100 -0.581 0.000 0.788 110 G HN 0.445 nan 8.290 nan 0.000 0.560 111 E N -0.317 119.871 120.200 -0.019 0.000 2.086 111 E HA -0.238 4.113 4.350 0.001 0.000 0.200 111 E C 2.143 178.820 176.600 0.129 0.000 1.012 111 E CA 1.301 57.744 56.400 0.071 0.000 0.812 111 E CB -0.338 29.409 29.700 0.078 0.000 0.743 111 E HN 0.459 nan 8.360 nan 0.000 0.453 112 F N 1.132 121.115 119.950 0.055 0.000 2.126 112 F HA -0.264 4.263 4.527 0.000 0.000 0.299 112 F C 2.357 178.288 175.800 0.219 0.000 1.096 112 F CA 1.347 59.450 58.000 0.171 0.000 1.255 112 F CB -0.267 38.842 39.000 0.182 0.000 0.997 112 F HN 0.048 nan 8.300 nan 0.000 0.479 113 C N 0.089 119.505 119.300 0.195 0.000 2.432 113 C HA -0.175 4.286 4.460 0.001 0.000 0.277 113 C C 2.740 177.832 174.990 0.170 0.000 1.249 113 C CA 1.505 60.609 59.018 0.143 0.000 1.725 113 C CB -1.132 26.488 27.740 -0.201 0.000 2.028 113 C HN 0.612 nan 8.230 nan 0.000 0.477 114 E N 0.842 121.145 120.200 0.172 0.000 2.106 114 E HA -0.222 4.129 4.350 0.001 0.000 0.192 114 E C 2.180 178.836 176.600 0.093 0.000 0.984 114 E CA 1.005 57.537 56.400 0.220 0.000 0.806 114 E CB -0.158 29.693 29.700 0.251 0.000 0.750 114 E HN 0.539 nan 8.360 nan 0.000 0.458 115 K N -0.902 119.509 120.400 0.018 0.000 2.365 115 K HA -0.141 4.180 4.320 0.001 0.000 0.199 115 K C 0.896 177.339 176.600 -0.262 0.000 1.045 115 K CA 1.137 57.359 56.287 -0.108 0.000 0.962 115 K CB 0.047 32.469 32.500 -0.131 0.000 0.759 115 K HN 0.256 nan 8.250 nan 0.000 0.469 116 H N -2.166 116.812 119.070 -0.154 0.000 2.705 116 H HA 0.190 4.746 4.556 0.001 0.000 0.269 116 H C 0.772 176.097 175.328 -0.005 0.000 0.998 116 H CA 0.681 56.642 56.048 -0.145 0.000 1.193 116 H CB 1.529 31.105 29.762 -0.310 0.000 1.485 116 H HN 0.405 nan 8.280 nan 0.000 0.521 117 G N 0.827 109.710 108.800 0.139 0.000 2.176 117 G HA2 -0.250 3.711 3.960 0.001 0.000 0.232 117 G HA3 -0.250 3.711 3.960 0.001 0.000 0.232 117 G C 0.114 175.138 174.900 0.207 0.000 0.986 117 G CA 0.017 45.203 45.100 0.144 0.000 0.643 117 G HN 0.259 nan 8.290 nan 0.000 0.522 118 I N 1.382 122.118 120.570 0.276 0.000 2.421 118 I HA 0.249 4.419 4.170 0.001 0.000 0.291 118 I C 0.600 176.941 176.117 0.374 0.000 1.089 118 I CA -0.395 61.100 61.300 0.324 0.000 1.354 118 I CB 0.719 38.916 38.000 0.328 0.000 1.413 118 I HN -0.104 nan 8.210 nan 0.000 0.513 119 K N 7.538 128.109 120.400 0.284 0.000 2.412 119 K HA 0.328 4.648 4.320 0.001 0.000 0.284 119 K C -0.607 176.273 176.600 0.467 0.000 1.046 119 K CA 0.363 56.828 56.287 0.297 0.000 0.999 119 K CB 0.187 32.718 32.500 0.052 0.000 0.941 119 K HN 0.464 nan 8.250 nan 0.000 0.474 120 F N 0.244 120.419 119.950 0.374 0.000 2.626 120 F HA 0.858 5.386 4.527 0.002 0.000 0.311 120 F C -0.772 175.248 175.800 0.366 0.000 1.088 120 F CA -1.242 57.011 58.000 0.422 0.000 0.949 120 F CB 1.424 40.684 39.000 0.434 0.000 1.322 120 F HN 0.427 nan 8.300 nan 0.000 0.461 121 A N 0.702 123.635 122.820 0.188 0.000 2.567 121 A HA 0.617 4.938 4.320 0.001 0.000 0.289 121 A C -2.110 175.523 177.584 0.083 0.000 1.177 121 A CA -0.706 51.240 52.037 -0.151 0.000 0.694 121 A CB 1.657 20.298 19.000 -0.600 0.000 1.292 121 A HN 0.844 nan 8.150 nan 0.000 0.425 122 D N -0.165 120.228 120.400 -0.011 0.000 2.362 122 D HA 0.406 5.047 4.640 0.001 0.000 0.247 122 D C 0.021 176.318 176.300 -0.005 0.000 1.050 122 D CA -0.219 53.827 54.000 0.076 0.000 0.839 122 D CB 1.479 42.332 40.800 0.088 0.000 1.283 122 D HN 0.598 nan 8.370 nan 0.000 0.477 123 K N 0.124 120.544 120.400 0.034 0.000 3.536 123 K HA -0.266 4.055 4.320 0.001 0.000 0.286 123 K C -0.308 176.266 176.600 -0.044 0.000 0.958 123 K CA 1.258 57.548 56.287 0.005 0.000 1.166 123 K CB -0.424 32.080 32.500 0.007 0.000 1.492 123 K HN 0.324 nan 8.250 nan 0.000 0.428 124 L N -0.091 121.072 121.223 -0.101 0.000 2.434 124 L HA 0.448 4.789 4.340 0.001 0.000 0.260 124 L C -0.374 176.351 176.870 -0.243 0.000 0.983 124 L CA -0.449 54.305 54.840 -0.144 0.000 0.820 124 L CB 1.705 43.685 42.059 -0.132 0.000 1.361 124 L HN 0.002 nan 8.230 nan 0.000 0.410 125 I N 3.845 124.274 120.570 -0.235 0.000 2.494 125 I HA 0.149 4.320 4.170 0.001 0.000 0.289 125 I C -1.732 174.180 176.117 -0.342 0.000 1.106 125 I CA -1.335 59.785 61.300 -0.299 0.000 1.369 125 I CB 0.520 38.447 38.000 -0.122 0.000 1.410 125 I HN 0.377 nan 8.210 nan 0.000 0.523 126 P HA 0.027 nan 4.420 nan 0.000 0.269 126 P C 0.423 177.593 177.300 -0.218 0.000 1.217 126 P CA -0.119 62.700 63.100 -0.468 0.000 0.783 126 P CB 0.808 32.043 31.700 -0.774 0.000 0.898 127 A N 1.779 124.523 122.820 -0.126 0.000 1.873 127 A HA -0.189 4.132 4.320 0.001 0.000 0.215 127 A C 1.840 179.446 177.584 0.036 0.000 1.186 127 A CA 1.597 53.612 52.037 -0.036 0.000 0.616 127 A CB -1.211 17.767 19.000 -0.036 0.000 0.823 127 A HN 0.670 nan 8.150 nan 0.000 0.442 128 E N -0.832 119.395 120.200 0.045 0.000 2.086 128 E HA -0.296 4.054 4.350 0.001 0.000 0.200 128 E C 1.685 178.428 176.600 0.237 0.000 1.012 128 E CA 1.664 58.138 56.400 0.123 0.000 0.812 128 E CB -0.385 29.399 29.700 0.140 0.000 0.743 128 E HN 0.801 nan 8.360 nan 0.000 0.453 129 W N 0.836 122.119 121.300 -0.029 0.000 2.298 129 W HA -0.180 4.481 4.660 0.001 0.000 0.328 129 W C 2.270 178.773 176.519 -0.027 0.000 1.259 129 W CA 0.995 58.325 57.345 -0.026 0.000 1.251 129 W CB -1.098 28.343 29.460 -0.032 0.000 1.161 129 W HN 0.075 nan 8.180 nan 0.000 0.466 130 I N -0.353 120.348 120.570 0.218 0.000 2.493 130 I HA -0.219 3.952 4.170 0.001 0.000 0.254 130 I C 2.230 178.384 176.117 0.063 0.000 1.160 130 I CA 1.387 62.747 61.300 0.100 0.000 1.445 130 I CB -0.737 37.297 38.000 0.057 0.000 1.086 130 I HN -0.071 nan 8.210 nan 0.000 0.433 131 K N 1.269 121.711 120.400 0.069 0.000 2.432 131 K HA 0.002 4.323 4.320 0.001 0.000 0.196 131 K C 0.479 177.103 176.600 0.039 0.000 1.038 131 K CA 0.225 56.538 56.287 0.044 0.000 0.986 131 K CB 0.185 32.709 32.500 0.040 0.000 0.782 131 K HN 0.374 nan 8.250 nan 0.000 0.485 132 E N 1.782 122.010 120.200 0.047 0.000 2.408 132 E HA 0.028 4.378 4.350 0.001 0.000 0.259 132 E C -2.274 174.331 176.600 0.009 0.000 1.110 132 E CA -1.536 54.879 56.400 0.024 0.000 0.929 132 E CB 0.412 30.117 29.700 0.009 0.000 0.971 132 E HN 0.169 nan 8.360 nan 0.000 0.438 133 P HA 0.101 nan 4.420 nan 0.000 0.279 133 P C -0.816 176.480 177.300 -0.006 0.000 1.252 133 P CA -0.418 62.682 63.100 0.000 0.000 0.811 133 P CB 0.713 32.414 31.700 0.002 0.000 1.035 134 K N 1.525 121.923 120.400 -0.003 0.000 2.382 134 K HA 0.105 4.426 4.320 0.001 0.000 0.275 134 K C -0.137 176.459 176.600 -0.007 0.000 1.009 134 K CA 0.222 56.505 56.287 -0.005 0.000 0.970 134 K CB 0.226 32.728 32.500 0.003 0.000 0.934 134 K HN 0.351 nan 8.250 nan 0.000 0.479 135 K N 2.661 123.052 120.400 -0.014 0.000 2.316 135 K HA 0.199 4.520 4.320 0.001 0.000 0.251 135 K C -0.926 175.666 176.600 -0.013 0.000 0.934 135 K CA -0.886 55.391 56.287 -0.016 0.000 0.802 135 K CB 1.700 34.184 32.500 -0.027 0.000 1.171 135 K HN 0.471 nan 8.250 nan 0.000 0.426 136 E N 1.669 121.865 120.200 -0.006 0.000 2.376 136 E HA 0.049 4.400 4.350 0.001 0.000 0.266 136 E C -0.498 176.071 176.600 -0.051 0.000 1.009 136 E CA 0.029 56.428 56.400 -0.001 0.000 0.902 136 E CB 1.082 30.787 29.700 0.009 0.000 0.972 136 E HN 0.153 nan 8.360 nan 0.000 0.439 137 V N 5.863 125.710 119.914 -0.111 0.000 2.435 137 V HA 0.212 4.333 4.120 0.001 0.000 0.290 137 V C -1.999 173.853 176.094 -0.403 0.000 1.030 137 V CA -1.631 60.466 62.300 -0.338 0.000 0.881 137 V CB 1.787 33.224 31.823 -0.644 0.000 0.983 137 V HN 0.534 nan 8.190 nan 0.000 0.445 138 P HA 0.264 nan 4.420 nan 0.000 0.232 138 P C 0.367 177.569 177.300 -0.162 0.000 1.814 138 P CA -0.195 62.820 63.100 -0.141 0.000 1.085 138 P CB -0.068 31.596 31.700 -0.059 0.000 1.901 139 F N 0.416 120.394 119.950 0.045 0.000 2.451 139 F HA -0.131 4.397 4.527 0.001 0.000 0.299 139 F C 2.075 177.887 175.800 0.020 0.000 1.101 139 F CA 0.903 58.925 58.000 0.038 0.000 1.436 139 F CB -0.659 38.363 39.000 0.037 0.000 1.074 139 F HN 0.172 nan 8.300 nan 0.000 0.553 140 D N 0.536 121.038 120.400 0.170 0.000 2.149 140 D HA -0.191 4.449 4.640 0.001 0.000 0.194 140 D C 2.036 178.375 176.300 0.065 0.000 1.001 140 D CA 1.340 55.399 54.000 0.099 0.000 0.849 140 D CB 0.041 40.885 40.800 0.074 0.000 0.939 140 D HN 0.164 nan 8.370 nan 0.000 0.449 141 R N -0.753 119.766 120.500 0.033 0.000 2.300 141 R HA 0.199 4.540 4.340 0.001 0.000 0.199 141 R C 0.405 176.678 176.300 -0.045 0.000 0.920 141 R CA 0.078 56.184 56.100 0.010 0.000 1.046 141 R CB 0.568 30.873 30.300 0.010 0.000 0.984 141 R HN 0.257 nan 8.270 nan 0.000 0.493 142 L N 0.556 121.772 121.223 -0.013 0.000 2.335 142 L HA 0.561 4.902 4.340 0.001 0.000 0.268 142 L C 0.158 177.052 176.870 0.039 0.000 1.016 142 L CA -0.909 53.920 54.840 -0.017 0.000 0.805 142 L CB 1.102 43.172 42.059 0.018 0.000 1.311 142 L HN -0.148 nan 8.230 nan 0.000 0.456 143 K N 1.049 121.465 120.400 0.027 0.000 2.471 143 K HA 0.547 4.868 4.320 0.001 0.000 0.252 143 K C -0.837 175.784 176.600 0.035 0.000 0.938 143 K CA -0.743 55.563 56.287 0.031 0.000 0.796 143 K CB 1.911 34.418 32.500 0.013 0.000 1.161 143 K HN 0.671 nan 8.250 nan 0.000 0.425 144 R N 1.499 122.021 120.500 0.036 0.000 2.577 144 R HA 0.503 4.844 4.340 0.001 0.000 0.269 144 R C -0.362 175.942 176.300 0.008 0.000 1.084 144 R CA 0.145 56.261 56.100 0.027 0.000 1.163 144 R CB 0.546 30.853 30.300 0.012 0.000 1.100 144 R HN 0.955 nan 8.270 nan 0.000 0.547 145 K N 0.000 120.401 120.400 0.001 0.000 2.780 145 K HA 0.000 4.321 4.320 0.001 0.000 0.191 145 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 145 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543