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 1nko_1_A DATA FIRST_RESID 21 DATA SEQUENCE SNRKDYSLTM QSSVTVQEGM CVHVRcSFSY PVDSDTDSDP VHGYWFRAXX DATA SEQUENCE XXXWKAPVAT NNPAWAVQEE TRDRFHLLGD PQTKNcTLSI RDARMSDAGR DATA SEQUENCE YFFRMEKGNI KWNYKYDQLS VNVTALT 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.725 174.600 0.208 0.000 1.055 21 S CA 0.000 58.325 58.200 0.209 0.000 1.107 21 S CB 0.000 63.278 63.200 0.130 0.000 0.593 22 N N 2.674 121.489 118.700 0.191 0.000 2.444 22 N HA 0.329 5.070 4.740 0.002 0.000 0.262 22 N C 1.027 176.641 175.510 0.173 0.000 0.974 22 N CA -0.551 52.586 53.050 0.145 0.000 0.933 22 N CB 1.439 39.970 38.487 0.074 0.000 1.137 22 N HN 0.512 nan 8.380 nan 0.000 0.498 23 R N 2.447 123.073 120.500 0.211 0.000 2.193 23 R HA -0.029 4.312 4.340 0.002 0.000 0.229 23 R C 0.470 176.865 176.300 0.158 0.000 1.110 23 R CA 0.970 57.216 56.100 0.245 0.000 0.988 23 R CB -0.014 30.497 30.300 0.352 0.000 0.871 23 R HN 0.184 nan 8.270 nan 0.000 0.458 24 K N 0.980 121.439 120.400 0.099 0.000 2.442 24 K HA -0.040 4.281 4.320 0.002 0.000 0.198 24 K C 0.636 177.238 176.600 0.004 0.000 1.042 24 K CA 0.965 57.286 56.287 0.057 0.000 0.958 24 K CB 0.009 32.529 32.500 0.034 0.000 0.766 24 K HN 0.241 nan 8.250 nan 0.000 0.474 25 D N -0.882 119.484 120.400 -0.055 0.000 2.340 25 D HA -0.005 4.636 4.640 0.002 0.000 0.220 25 D C -0.593 175.443 176.300 -0.440 0.000 1.039 25 D CA 0.406 54.253 54.000 -0.255 0.000 0.866 25 D CB 0.154 40.718 40.800 -0.394 0.000 0.913 25 D HN 0.138 nan 8.370 nan 0.000 0.523 26 Y N -0.206 119.972 120.300 -0.203 0.000 2.425 26 Y HA 0.411 4.962 4.550 0.002 0.000 0.344 26 Y C 0.373 176.354 175.900 0.135 0.000 0.969 26 Y CA -1.014 56.993 58.100 -0.155 0.000 1.052 26 Y CB 2.006 39.945 38.460 -0.869 0.000 1.215 26 Y HN -0.271 nan 8.280 nan 0.000 0.451 27 S N 3.011 118.989 115.700 0.464 0.000 2.607 27 S HA 0.853 5.324 4.470 0.002 0.000 0.273 27 S C -1.928 172.865 174.600 0.322 0.000 1.148 27 S CA -0.861 57.565 58.200 0.376 0.000 0.833 27 S CB 2.108 65.420 63.200 0.187 0.000 1.130 27 S HN 0.755 nan 8.310 nan 0.000 0.470 28 L N 1.061 122.416 121.223 0.220 0.000 2.464 28 L HA 0.709 5.050 4.340 0.002 0.000 0.266 28 L C -1.463 175.473 176.870 0.111 0.000 0.965 28 L CA -0.100 54.772 54.840 0.054 0.000 0.833 28 L CB 2.295 44.285 42.059 -0.114 0.000 1.296 28 L HN 0.930 nan 8.230 nan 0.000 0.405 29 T N 6.145 120.747 114.554 0.080 0.000 2.791 29 T HA 0.694 5.045 4.350 0.002 0.000 0.288 29 T C -0.689 174.060 174.700 0.083 0.000 0.999 29 T CA -0.278 61.871 62.100 0.081 0.000 0.952 29 T CB 0.984 69.885 68.868 0.055 0.000 0.938 29 T HN 0.650 nan 8.240 nan 0.000 0.444 30 M N 3.253 122.913 119.600 0.099 0.000 2.569 30 M HA 0.240 4.721 4.480 0.002 0.000 0.287 30 M C -1.395 174.967 176.300 0.103 0.000 1.130 30 M CA -0.766 54.598 55.300 0.107 0.000 0.885 30 M CB 1.963 34.659 32.600 0.161 0.000 1.759 30 M HN 0.702 nan 8.290 nan 0.000 0.515 31 Q N 1.508 121.357 119.800 0.081 0.000 2.421 31 Q HA 0.208 4.549 4.340 0.002 0.000 0.255 31 Q C 0.153 176.210 176.000 0.096 0.000 1.013 31 Q CA 0.552 56.399 55.803 0.073 0.000 0.895 31 Q CB 1.127 29.893 28.738 0.048 0.000 1.271 31 Q HN 0.768 nan 8.270 nan 0.000 0.460 32 S N 1.545 117.300 115.700 0.093 0.000 2.503 32 S HA 0.098 4.569 4.470 0.002 0.000 0.217 32 S C -0.169 174.493 174.600 0.103 0.000 0.999 32 S CA 0.317 58.586 58.200 0.114 0.000 0.914 32 S CB 0.187 63.452 63.200 0.108 0.000 0.782 32 S HN 0.638 nan 8.310 nan 0.000 0.520 33 S N -0.230 115.515 115.700 0.075 0.000 2.579 33 S HA 0.760 5.231 4.470 0.002 0.000 0.272 33 S C -1.300 173.322 174.600 0.038 0.000 1.141 33 S CA -0.694 57.544 58.200 0.064 0.000 0.843 33 S CB 1.719 64.953 63.200 0.057 0.000 1.122 33 S HN 0.312 nan 8.310 nan 0.000 0.468 34 V N 0.838 120.767 119.914 0.025 0.000 3.049 34 V HA 0.794 4.915 4.120 0.002 0.000 0.309 34 V C -1.315 174.778 176.094 -0.002 0.000 1.148 34 V CA -0.157 62.142 62.300 -0.002 0.000 0.990 34 V CB 2.479 34.281 31.823 -0.034 0.000 1.039 34 V HN 1.059 nan 8.190 nan 0.000 0.430 35 T N 4.253 118.801 114.554 -0.011 0.000 2.824 35 T HA 0.645 4.996 4.350 0.002 0.000 0.282 35 T C -1.105 173.579 174.700 -0.027 0.000 0.993 35 T CA -0.284 61.810 62.100 -0.010 0.000 0.967 35 T CB 1.491 70.358 68.868 -0.002 0.000 0.960 35 T HN 0.762 nan 8.240 nan 0.000 0.441 36 V N 3.285 123.182 119.914 -0.029 0.000 2.823 36 V HA 0.552 4.673 4.120 0.002 0.000 0.312 36 V C -0.639 175.440 176.094 -0.025 0.000 1.072 36 V CA -0.846 61.429 62.300 -0.042 0.000 0.937 36 V CB 2.075 33.856 31.823 -0.069 0.000 1.013 36 V HN 0.932 nan 8.190 nan 0.000 0.430 37 Q N 3.347 123.131 119.800 -0.026 0.000 2.293 37 Q HA 0.266 4.607 4.340 0.002 0.000 0.251 37 Q C 0.171 176.165 176.000 -0.010 0.000 0.930 37 Q CA -0.174 55.620 55.803 -0.015 0.000 0.893 37 Q CB 0.854 29.582 28.738 -0.017 0.000 1.215 37 Q HN 0.862 nan 8.270 nan 0.000 0.425 38 E N 2.166 122.367 120.200 0.002 0.000 2.608 38 E HA -0.060 4.291 4.350 0.002 0.000 0.259 38 E C 0.422 177.025 176.600 0.005 0.000 0.951 38 E CA 1.111 57.517 56.400 0.010 0.000 0.945 38 E CB -0.118 29.592 29.700 0.017 0.000 0.916 38 E HN 0.907 nan 8.360 nan 0.000 0.477 39 G N 3.767 112.572 108.800 0.009 0.000 2.205 39 G HA2 -0.241 3.720 3.960 0.002 0.000 0.261 39 G HA3 -0.241 3.720 3.960 0.002 0.000 0.261 39 G C 0.279 175.176 174.900 -0.006 0.000 0.980 39 G CA 0.604 45.708 45.100 0.007 0.000 0.632 39 G HN 0.439 nan 8.290 nan 0.000 0.533 40 M N -0.569 119.020 119.600 -0.019 0.000 2.686 40 M HA 0.739 5.220 4.480 0.002 0.000 0.262 40 M C 0.622 176.889 176.300 -0.054 0.000 1.139 40 M CA -0.826 54.453 55.300 -0.036 0.000 0.928 40 M CB 0.849 33.425 32.600 -0.041 0.000 1.482 40 M HN 0.459 nan 8.290 nan 0.000 0.545 41 C N 0.169 119.423 119.300 -0.076 0.000 2.898 41 C HA 0.900 5.361 4.460 0.002 0.000 0.304 41 C C -1.124 173.788 174.990 -0.130 0.000 1.237 41 C CA -0.479 58.481 59.018 -0.097 0.000 1.529 41 C CB 1.574 29.262 27.740 -0.087 0.000 2.021 41 C HN 0.718 nan 8.230 nan 0.000 0.474 42 V N 4.198 124.039 119.914 -0.122 0.000 3.012 42 V HA 0.598 4.719 4.120 0.002 0.000 0.307 42 V C -1.221 174.877 176.094 0.007 0.000 1.166 42 V CA -0.305 61.924 62.300 -0.119 0.000 0.974 42 V CB 2.334 34.089 31.823 -0.114 0.000 1.040 42 V HN 1.040 nan 8.190 nan 0.000 0.428 43 H N 3.975 122.969 119.070 -0.126 0.000 2.481 43 H HA 0.640 5.197 4.556 0.001 0.000 0.333 43 H C -0.961 174.299 175.328 -0.114 0.000 1.066 43 H CA -0.909 55.064 56.048 -0.124 0.000 1.209 43 H CB 2.141 31.850 29.762 -0.089 0.000 1.445 43 H HN 0.451 nan 8.280 nan 0.000 0.488 44 V N 4.618 124.517 119.914 -0.026 0.000 2.313 44 V HA 0.152 4.273 4.120 0.002 0.000 0.278 44 V C 0.399 176.480 176.094 -0.022 0.000 1.017 44 V CA -0.700 61.570 62.300 -0.050 0.000 0.823 44 V CB 0.930 32.676 31.823 -0.128 0.000 1.010 44 V HN 0.692 nan 8.190 nan 0.000 0.443 45 R N 3.221 123.727 120.500 0.010 0.000 2.585 45 R HA 0.313 4.654 4.340 0.002 0.000 0.275 45 R C -0.574 175.750 176.300 0.040 0.000 1.018 45 R CA 0.246 56.358 56.100 0.021 0.000 1.072 45 R CB 0.379 30.692 30.300 0.022 0.000 0.953 45 R HN 0.748 nan 8.270 nan 0.000 0.419 46 c N 3.609 122.238 118.600 0.049 0.000 2.782 46 c HA 0.636 5.207 4.570 0.002 0.000 0.328 46 c C -0.918 173.199 174.090 0.045 0.000 1.145 46 c CA -0.268 56.102 56.329 0.068 0.000 1.358 46 c CB 1.421 44.012 42.510 0.136 0.000 1.841 46 c HN 0.993 nan 8.230 nan 0.000 0.477 47 S N 3.520 119.247 115.700 0.044 0.000 2.599 47 S HA 0.969 5.440 4.470 0.002 0.000 0.287 47 S C -0.935 173.719 174.600 0.091 0.000 1.105 47 S CA -0.572 57.650 58.200 0.036 0.000 0.899 47 S CB 1.773 64.958 63.200 -0.025 0.000 1.100 47 S HN 1.556 nan 8.310 nan 0.000 0.482 48 F N -1.056 118.837 119.950 -0.095 0.000 2.643 48 F HA 0.918 5.446 4.527 0.002 0.000 0.314 48 F C -0.705 175.139 175.800 0.073 0.000 1.096 48 F CA -0.708 57.240 58.000 -0.087 0.000 0.953 48 F CB 1.302 40.161 39.000 -0.234 0.000 1.345 48 F HN 0.920 nan 8.300 nan 0.000 0.468 49 S N 0.712 116.558 115.700 0.243 0.000 2.588 49 S HA 0.892 5.363 4.470 0.002 0.000 0.275 49 S C -1.654 173.134 174.600 0.314 0.000 1.130 49 S CA -0.571 57.681 58.200 0.087 0.000 0.855 49 S CB 2.141 65.311 63.200 -0.050 0.000 1.116 49 S HN 1.653 nan 8.310 nan 0.000 0.472 50 Y N -2.013 118.258 120.300 -0.048 0.000 2.656 50 Y HA 0.785 5.336 4.550 0.002 0.000 0.334 50 Y C -3.327 172.367 175.900 -0.344 0.000 1.179 50 Y CA -2.382 55.544 58.100 -0.291 0.000 1.050 50 Y CB 0.458 38.959 38.460 0.068 0.000 1.308 50 Y HN 0.534 nan 8.280 nan 0.000 0.456 51 P HA 0.202 nan 4.420 nan 0.000 0.280 51 P C -0.774 176.454 177.300 -0.120 0.000 1.300 51 P CA -0.011 62.915 63.100 -0.290 0.000 0.785 51 P CB 1.402 32.944 31.700 -0.263 0.000 0.874 52 V N 4.400 124.172 119.914 -0.237 0.000 2.432 52 V HA 0.262 4.383 4.120 0.002 0.000 0.275 52 V C 0.566 176.639 176.094 -0.034 0.000 1.043 52 V CA -0.046 62.192 62.300 -0.103 0.000 0.925 52 V CB 1.254 32.946 31.823 -0.218 0.000 0.985 52 V HN 0.511 nan 8.190 nan 0.000 0.466 53 D N 2.255 122.676 120.400 0.036 0.000 2.342 53 D HA 0.274 4.915 4.640 0.002 0.000 0.243 53 D C 0.952 177.269 176.300 0.029 0.000 1.019 53 D CA -0.272 53.742 54.000 0.024 0.000 0.864 53 D CB 2.482 43.305 40.800 0.038 0.000 1.315 53 D HN 0.440 nan 8.370 nan 0.000 0.468 54 S N 0.682 116.390 115.700 0.014 0.000 2.374 54 S HA -0.165 4.306 4.470 0.002 0.000 0.227 54 S C 0.441 175.055 174.600 0.023 0.000 1.037 54 S CA 1.248 59.456 58.200 0.013 0.000 1.024 54 S CB 0.062 63.266 63.200 0.007 0.000 0.861 54 S HN 0.405 nan 8.310 nan 0.000 0.456 55 D N 0.104 120.522 120.400 0.029 0.000 3.088 55 D HA 0.270 4.911 4.640 0.002 0.000 0.310 55 D C 0.679 177.006 176.300 0.044 0.000 1.351 55 D CA 0.161 54.180 54.000 0.033 0.000 0.921 55 D CB 0.825 41.641 40.800 0.027 0.000 1.045 55 D HN 0.487 nan 8.370 nan 0.000 0.504 56 T N -3.442 111.144 114.554 0.053 0.000 3.100 56 T HA -0.063 4.288 4.350 0.002 0.000 0.255 56 T C 1.272 176.011 174.700 0.066 0.000 0.893 56 T CA -0.047 62.094 62.100 0.068 0.000 0.882 56 T CB 0.188 69.114 68.868 0.097 0.000 1.266 56 T HN -0.202 nan 8.240 nan 0.000 0.528 57 D N 2.588 123.023 120.400 0.058 0.000 2.200 57 D HA -0.136 4.505 4.640 0.002 0.000 0.192 57 D C 2.025 178.352 176.300 0.045 0.000 1.008 57 D CA 2.187 56.218 54.000 0.051 0.000 0.872 57 D CB -0.198 40.620 40.800 0.030 0.000 0.923 57 D HN 0.676 nan 8.370 nan 0.000 0.447 58 S N -0.444 115.278 115.700 0.037 0.000 2.558 58 S HA 0.033 4.504 4.470 0.002 0.000 0.217 58 S C 0.301 174.917 174.600 0.028 0.000 0.975 58 S CA -0.427 57.791 58.200 0.030 0.000 0.912 58 S CB 0.268 63.483 63.200 0.025 0.000 0.776 58 S HN 0.058 nan 8.310 nan 0.000 0.526 59 D N 4.131 124.550 120.400 0.031 0.000 2.414 59 D HA 0.300 4.941 4.640 0.002 0.000 0.242 59 D C -2.288 174.004 176.300 -0.014 0.000 1.129 59 D CA -1.379 52.630 54.000 0.015 0.000 0.885 59 D CB 0.219 41.033 40.800 0.024 0.000 1.198 59 D HN 0.173 nan 8.370 nan 0.000 0.437 60 P HA 0.074 nan 4.420 nan 0.000 0.271 60 P C -0.618 176.537 177.300 -0.243 0.000 1.218 60 P CA -0.388 62.626 63.100 -0.143 0.000 0.780 60 P CB 0.680 32.262 31.700 -0.196 0.000 0.901 61 V N 3.619 123.430 119.914 -0.172 0.000 2.370 61 V HA 0.220 4.341 4.120 0.002 0.000 0.279 61 V C 0.257 176.248 176.094 -0.170 0.000 1.029 61 V CA -0.403 61.829 62.300 -0.113 0.000 0.870 61 V CB 0.069 31.941 31.823 0.082 0.000 0.984 61 V HN 0.551 nan 8.190 nan 0.000 0.451 62 H N 2.174 121.241 119.070 -0.004 0.000 2.458 62 H HA 0.674 5.232 4.556 0.002 0.000 0.330 62 H C 0.471 175.629 175.328 -0.283 0.000 1.111 62 H CA -0.153 55.795 56.048 -0.166 0.000 1.245 62 H CB 1.793 31.450 29.762 -0.175 0.000 1.456 62 H HN 0.843 nan 8.280 nan 0.000 0.488 63 G N 1.866 110.498 108.800 -0.281 0.000 2.452 63 G HA2 0.478 4.439 3.960 0.002 0.000 0.324 63 G HA3 0.478 4.439 3.960 0.002 0.000 0.324 63 G C -1.774 172.714 174.900 -0.686 0.000 1.214 63 G CA -0.451 44.441 45.100 -0.347 0.000 0.947 63 G HN 0.465 nan 8.290 nan 0.000 0.478 64 Y N -0.512 119.436 120.300 -0.586 0.000 2.470 64 Y HA 0.518 5.069 4.550 0.002 0.000 0.341 64 Y C -0.985 174.562 175.900 -0.590 0.000 1.021 64 Y CA -1.201 56.581 58.100 -0.531 0.000 1.025 64 Y CB 1.931 40.011 38.460 -0.634 0.000 1.266 64 Y HN 0.599 nan 8.280 nan 0.000 0.448 65 W N 3.225 124.410 121.300 -0.190 0.000 2.478 65 W HA 0.705 5.366 4.660 0.001 0.000 0.318 65 W C -1.305 174.949 176.519 -0.443 0.000 1.062 65 W CA -0.522 56.759 57.345 -0.108 0.000 1.210 65 W CB 1.193 30.710 29.460 0.094 0.000 1.325 65 W HN 0.294 nan 8.180 nan 0.000 0.496 66 F N 2.107 122.023 119.950 -0.057 0.000 2.546 66 F HA 0.458 4.985 4.527 0.001 0.000 0.320 66 F C 0.514 176.317 175.800 0.007 0.000 1.076 66 F CA -1.419 56.457 58.000 -0.206 0.000 0.928 66 F CB 1.563 40.107 39.000 -0.760 0.000 1.189 66 F HN 0.090 nan 8.300 nan 0.000 0.465 67 R N 2.091 122.752 120.500 0.269 0.000 2.442 67 R HA 0.602 4.943 4.340 0.002 0.000 0.291 67 R C -0.041 176.260 176.300 0.002 0.000 1.069 67 R CA -0.248 55.796 56.100 -0.095 0.000 1.022 67 R CB 0.720 30.884 30.300 -0.227 0.000 0.976 67 R HN 0.857 nan 8.270 nan 0.000 0.443 75 K N 1.397 121.965 120.400 0.280 0.000 2.361 75 K HA 0.311 4.632 4.320 0.002 0.000 0.196 75 K C 1.006 177.777 176.600 0.284 0.000 1.039 75 K CA 0.359 56.770 56.287 0.207 0.000 1.001 75 K CB 0.654 33.244 32.500 0.150 0.000 0.795 75 K HN 0.232 nan 8.250 nan 0.000 0.495 76 A N 3.292 126.264 122.820 0.253 0.000 2.316 76 A HA 0.342 4.663 4.320 0.002 0.000 0.284 76 A C -2.386 175.228 177.584 0.049 0.000 1.115 76 A CA -1.570 50.589 52.037 0.203 0.000 0.812 76 A CB 0.174 19.261 19.000 0.145 0.000 1.064 76 A HN -0.088 nan 8.150 nan 0.000 0.489 77 P HA 0.106 nan 4.420 nan 0.000 0.272 77 P C 1.059 178.188 177.300 -0.285 0.000 1.223 77 P CA 0.040 62.722 63.100 -0.696 0.000 0.784 77 P CB 0.692 31.915 31.700 -0.795 0.000 0.923 78 V N -1.221 118.565 119.914 -0.215 0.000 2.951 78 V HA 0.362 4.483 4.120 0.002 0.000 0.255 78 V C 0.729 176.745 176.094 -0.131 0.000 1.088 78 V CA 1.200 63.379 62.300 -0.202 0.000 1.109 78 V CB -1.087 30.567 31.823 -0.283 0.000 0.724 78 V HN 0.700 nan 8.190 nan 0.000 0.471 79 A N -1.253 121.544 122.820 -0.038 0.000 2.574 79 A HA 0.787 5.108 4.320 0.002 0.000 0.297 79 A C -0.490 177.100 177.584 0.011 0.000 1.062 79 A CA 0.253 52.308 52.037 0.031 0.000 0.686 79 A CB 1.869 20.967 19.000 0.164 0.000 1.285 79 A HN 0.423 nan 8.150 nan 0.000 0.403 80 T N -0.154 114.393 114.554 -0.012 0.000 2.827 80 T HA 0.398 4.749 4.350 0.002 0.000 0.328 80 T C -0.563 174.098 174.700 -0.065 0.000 1.598 80 T CA 0.122 62.151 62.100 -0.117 0.000 1.043 80 T CB 1.031 69.779 68.868 -0.199 0.000 1.447 80 T HN 1.149 nan 8.240 nan 0.000 0.491 81 N N 2.033 120.669 118.700 -0.106 0.000 2.280 81 N HA 0.081 4.822 4.740 0.002 0.000 0.192 81 N C -0.032 175.469 175.510 -0.014 0.000 1.109 81 N CA -0.266 52.780 53.050 -0.007 0.000 0.855 81 N CB -0.083 38.441 38.487 0.063 0.000 0.974 81 N HN 0.393 nan 8.380 nan 0.000 0.482 82 N N 2.511 121.113 118.700 -0.165 0.000 2.406 82 N HA 0.198 4.939 4.740 0.002 0.000 0.251 82 N C -1.714 173.780 175.510 -0.027 0.000 1.069 82 N CA -1.807 51.101 53.050 -0.236 0.000 0.947 82 N CB 1.417 39.652 38.487 -0.421 0.000 1.111 82 N HN 0.016 nan 8.380 nan 0.000 0.497 83 P HA 0.003 nan 4.420 nan 0.000 0.234 83 P C 0.309 177.615 177.300 0.009 0.000 1.167 83 P CA 0.461 63.574 63.100 0.021 0.000 0.763 83 P CB 0.235 31.950 31.700 0.026 0.000 0.835 84 A N -1.975 120.848 122.820 0.006 0.000 2.307 84 A HA 0.135 4.456 4.320 0.002 0.000 0.218 84 A C -0.041 177.399 177.584 -0.240 0.000 1.228 84 A CA -0.285 51.695 52.037 -0.096 0.000 0.857 84 A CB -0.723 18.218 19.000 -0.099 0.000 0.897 84 A HN 0.132 nan 8.150 nan 0.000 0.495 85 W N -0.398 120.886 121.300 -0.026 0.000 2.554 85 W HA 0.606 5.266 4.660 0.001 0.000 0.324 85 W C 0.062 176.563 176.519 -0.031 0.000 1.018 85 W CA -0.608 56.734 57.345 -0.005 0.000 1.243 85 W CB 1.359 30.856 29.460 0.062 0.000 1.345 85 W HN 0.215 nan 8.180 nan 0.000 0.441 86 A N 3.450 126.339 122.820 0.116 0.000 2.401 86 A HA 0.558 4.879 4.320 0.002 0.000 0.259 86 A C 0.177 177.819 177.584 0.097 0.000 1.103 86 A CA -0.486 51.589 52.037 0.062 0.000 0.789 86 A CB 0.128 19.122 19.000 -0.009 0.000 1.035 86 A HN 0.791 nan 8.150 nan 0.000 0.491 87 V N 0.783 120.706 119.914 0.015 0.000 3.214 87 V HA 0.316 4.437 4.120 0.002 0.000 0.306 87 V C 0.313 176.326 176.094 -0.135 0.000 1.078 87 V CA -1.055 61.215 62.300 -0.051 0.000 1.077 87 V CB 0.381 32.144 31.823 -0.100 0.000 1.121 87 V HN 0.808 nan 8.190 nan 0.000 0.468 88 Q N 1.371 121.021 119.800 -0.250 0.000 2.308 88 Q HA -0.005 4.336 4.340 0.002 0.000 0.313 88 Q C 1.261 177.031 176.000 -0.384 0.000 1.075 88 Q CA 0.837 56.367 55.803 -0.454 0.000 0.995 88 Q CB 0.505 28.727 28.738 -0.861 0.000 1.107 88 Q HN 0.934 nan 8.270 nan 0.000 0.380 89 E N 2.313 122.317 120.200 -0.326 0.000 2.153 89 E HA -0.218 4.133 4.350 0.002 0.000 0.194 89 E C 0.909 177.380 176.600 -0.216 0.000 0.988 89 E CA 1.119 57.391 56.400 -0.214 0.000 0.811 89 E CB 0.222 29.829 29.700 -0.156 0.000 0.746 89 E HN 0.549 nan 8.360 nan 0.000 0.466 90 E N -0.178 119.829 120.200 -0.322 0.000 2.338 90 E HA -0.096 4.255 4.350 0.002 0.000 0.197 90 E C 1.676 178.187 176.600 -0.150 0.000 1.007 90 E CA 1.465 57.749 56.400 -0.193 0.000 0.849 90 E CB 0.100 29.703 29.700 -0.162 0.000 0.774 90 E HN 0.321 nan 8.360 nan 0.000 0.506 91 T N -2.821 111.576 114.554 -0.261 0.000 3.040 91 T HA 0.171 4.522 4.350 0.002 0.000 0.266 91 T C 0.775 175.408 174.700 -0.111 0.000 1.005 91 T CA -0.602 61.375 62.100 -0.205 0.000 0.906 91 T CB 0.126 68.634 68.868 -0.599 0.000 1.082 91 T HN -0.108 nan 8.240 nan 0.000 0.531 92 R N 1.859 122.283 120.500 -0.128 0.000 2.538 92 R HA 0.017 4.358 4.340 0.002 0.000 0.282 92 R C -0.210 176.055 176.300 -0.059 0.000 1.009 92 R CA 0.828 56.867 56.100 -0.102 0.000 1.063 92 R CB -0.181 30.068 30.300 -0.086 0.000 0.945 92 R HN 0.192 nan 8.270 nan 0.000 0.414 93 D N 2.203 122.540 120.400 -0.105 0.000 3.059 93 D HA -0.227 4.414 4.640 0.002 0.000 0.213 93 D C 0.531 176.885 176.300 0.090 0.000 1.144 93 D CA 1.612 55.603 54.000 -0.014 0.000 0.975 93 D CB -0.314 40.520 40.800 0.057 0.000 1.125 93 D HN 0.723 nan 8.370 nan 0.000 0.412 94 R N -1.378 119.153 120.500 0.052 0.000 2.310 94 R HA 0.180 4.521 4.340 0.002 0.000 0.199 94 R C 0.342 176.769 176.300 0.212 0.000 0.891 94 R CA 0.123 56.334 56.100 0.187 0.000 1.060 94 R CB 0.621 31.065 30.300 0.240 0.000 1.188 94 R HN -0.047 nan 8.270 nan 0.000 0.607 95 F N 0.840 120.674 119.950 -0.192 0.000 2.443 95 F HA 0.370 4.898 4.527 0.002 0.000 0.335 95 F C -0.155 175.431 175.800 -0.355 0.000 1.104 95 F CA -0.879 57.013 58.000 -0.182 0.000 1.013 95 F CB 1.355 40.250 39.000 -0.176 0.000 1.136 95 F HN -0.087 nan 8.300 nan 0.000 0.470 96 H N 2.204 121.285 119.070 0.019 0.000 2.771 96 H HA 0.424 4.982 4.556 0.002 0.000 0.361 96 H C -1.180 174.142 175.328 -0.010 0.000 1.108 96 H CA -0.881 55.170 56.048 0.006 0.000 1.201 96 H CB 1.905 31.643 29.762 -0.040 0.000 1.681 96 H HN 0.451 nan 8.280 nan 0.000 0.534 97 L N 4.207 125.534 121.223 0.173 0.000 2.356 97 L HA 0.180 4.521 4.340 0.002 0.000 0.282 97 L C -0.083 176.862 176.870 0.125 0.000 1.132 97 L CA 0.441 55.403 54.840 0.203 0.000 0.923 97 L CB -0.700 41.524 42.059 0.275 0.000 1.278 97 L HN 0.775 nan 8.230 nan 0.000 0.436 98 L N 3.242 124.490 121.223 0.043 0.000 2.156 98 L HA 0.121 4.462 4.340 0.002 0.000 0.208 98 L C 1.526 178.404 176.870 0.014 0.000 1.095 98 L CA 0.604 55.428 54.840 -0.026 0.000 0.770 98 L CB -0.624 41.331 42.059 -0.175 0.000 0.914 98 L HN 0.770 nan 8.230 nan 0.000 0.439 99 G N 0.019 108.849 108.800 0.051 0.000 2.441 99 G HA2 0.001 3.962 3.960 0.002 0.000 0.243 99 G HA3 0.001 3.962 3.960 0.002 0.000 0.243 99 G C -0.760 174.205 174.900 0.108 0.000 1.281 99 G CA -0.268 44.876 45.100 0.073 0.000 0.854 99 G HN 0.005 nan 8.290 nan 0.000 0.560 100 D N 2.131 122.589 120.400 0.097 0.000 2.316 100 D HA 0.243 4.884 4.640 0.002 0.000 0.245 100 D C -1.400 175.010 176.300 0.183 0.000 1.171 100 D CA -2.114 51.957 54.000 0.119 0.000 0.856 100 D CB 1.874 42.721 40.800 0.078 0.000 1.090 100 D HN -0.019 nan 8.370 nan 0.000 0.476 101 P HA -0.119 nan 4.420 nan 0.000 0.221 101 P C 1.199 178.688 177.300 0.315 0.000 1.145 101 P CA 0.756 64.138 63.100 0.470 0.000 0.795 101 P CB 0.284 32.250 31.700 0.442 0.000 0.775 102 Q N -0.443 119.462 119.800 0.175 0.000 2.226 102 Q HA -0.096 4.245 4.340 0.002 0.000 0.204 102 Q C 0.688 176.729 176.000 0.069 0.000 0.975 102 Q CA 1.640 57.512 55.803 0.114 0.000 0.866 102 Q CB -0.257 28.526 28.738 0.074 0.000 0.915 102 Q HN 0.288 nan 8.270 nan 0.000 0.440 103 T N -3.109 111.470 114.554 0.041 0.000 3.269 103 T HA 0.304 4.655 4.350 0.002 0.000 0.269 103 T C -0.197 174.441 174.700 -0.104 0.000 0.993 103 T CA -0.450 61.636 62.100 -0.023 0.000 0.909 103 T CB 0.227 69.087 68.868 -0.013 0.000 1.115 103 T HN 0.166 nan 8.240 nan 0.000 0.543 104 K N 0.409 120.681 120.400 -0.214 0.000 3.069 104 K HA -0.163 4.158 4.320 0.002 0.000 0.267 104 K C -0.366 176.011 176.600 -0.373 0.000 1.082 104 K CA 0.323 56.193 56.287 -0.695 0.000 0.782 104 K CB -1.393 30.747 32.500 -0.600 0.000 1.230 104 K HN 0.498 nan 8.250 nan 0.000 0.488 105 N N 0.783 119.491 118.700 0.014 0.000 2.417 105 N HA 0.235 4.976 4.740 0.002 0.000 0.274 105 N C 0.237 175.873 175.510 0.211 0.000 0.987 105 N CA -0.864 52.249 53.050 0.105 0.000 0.912 105 N CB 1.020 39.540 38.487 0.055 0.000 1.177 105 N HN 0.289 nan 8.380 nan 0.000 0.490 106 c N 0.341 118.985 118.600 0.074 0.000 2.881 106 c HA 0.368 4.939 4.570 0.002 0.000 0.290 106 c C 0.666 174.818 174.090 0.103 0.000 1.362 106 c CA -0.672 55.521 56.329 -0.226 0.000 1.757 106 c CB -1.847 39.963 42.510 -1.167 0.000 2.265 106 c HN 0.533 nan 8.230 nan 0.000 0.600 107 T N 3.008 117.612 114.554 0.084 0.000 2.891 107 T HA 0.228 4.579 4.350 0.002 0.000 0.296 107 T C -0.444 174.264 174.700 0.012 0.000 1.025 107 T CA 1.064 63.191 62.100 0.045 0.000 1.149 107 T CB 0.299 69.164 68.868 -0.006 0.000 1.007 107 T HN 0.499 nan 8.240 nan 0.000 0.528 108 L N 3.401 124.543 121.223 -0.135 0.000 2.346 108 L HA 0.697 5.038 4.340 0.002 0.000 0.276 108 L C -0.139 176.549 176.870 -0.305 0.000 1.006 108 L CA -0.251 54.391 54.840 -0.331 0.000 0.817 108 L CB 2.191 43.731 42.059 -0.866 0.000 1.272 108 L HN 0.578 nan 8.230 nan 0.000 0.421 109 S N 4.942 120.481 115.700 -0.268 0.000 2.472 109 S HA 0.826 5.297 4.470 0.002 0.000 0.303 109 S C -0.926 173.495 174.600 -0.299 0.000 1.099 109 S CA -0.647 57.435 58.200 -0.197 0.000 1.077 109 S CB 0.744 63.829 63.200 -0.192 0.000 1.031 109 S HN 0.455 nan 8.310 nan 0.000 0.487 110 I N 4.862 125.229 120.570 -0.338 0.000 2.498 110 I HA 0.576 4.747 4.170 0.002 0.000 0.290 110 I C 0.172 176.153 176.117 -0.227 0.000 1.032 110 I CA -0.617 60.354 61.300 -0.548 0.000 1.073 110 I CB 1.683 39.185 38.000 -0.830 0.000 1.251 110 I HN 0.875 nan 8.210 nan 0.000 0.426 111 R N 2.929 123.357 120.500 -0.120 0.000 2.888 111 R HA 0.598 4.939 4.340 0.002 0.000 0.264 111 R C -1.025 175.277 176.300 0.003 0.000 1.045 111 R CA -0.676 55.405 56.100 -0.033 0.000 0.962 111 R CB 1.193 31.508 30.300 0.024 0.000 1.210 111 R HN 0.399 nan 8.270 nan 0.000 0.479 112 D N -0.406 120.000 120.400 0.011 0.000 2.686 112 D HA -0.186 4.455 4.640 0.002 0.000 0.235 112 D C -0.358 175.966 176.300 0.040 0.000 1.160 112 D CA 1.431 55.450 54.000 0.030 0.000 0.645 112 D CB -0.999 39.832 40.800 0.052 0.000 1.039 112 D HN 0.771 nan 8.370 nan 0.000 0.423 113 A N 0.979 123.805 122.820 0.011 0.000 2.531 113 A HA 0.324 4.645 4.320 0.002 0.000 0.236 113 A C 1.026 178.644 177.584 0.057 0.000 1.062 113 A CA 0.249 52.300 52.037 0.023 0.000 0.760 113 A CB 0.478 19.468 19.000 -0.017 0.000 0.995 113 A HN 0.398 nan 8.150 nan 0.000 0.501 114 R N 2.244 122.803 120.500 0.098 0.000 2.832 114 R HA 0.576 4.917 4.340 0.002 0.000 0.271 114 R C 0.366 176.724 176.300 0.096 0.000 0.996 114 R CA -1.051 55.106 56.100 0.095 0.000 0.977 114 R CB 0.635 31.004 30.300 0.114 0.000 1.168 114 R HN 0.505 nan 8.270 nan 0.000 0.482 115 M N 0.545 120.190 119.600 0.074 0.000 2.202 115 M HA -0.104 4.377 4.480 0.002 0.000 0.262 115 M C 1.533 177.881 176.300 0.081 0.000 1.063 115 M CA 1.578 56.917 55.300 0.066 0.000 1.097 115 M CB -1.067 31.562 32.600 0.048 0.000 1.382 115 M HN 0.744 nan 8.290 nan 0.000 0.413 116 S N 0.356 116.114 115.700 0.096 0.000 2.555 116 S HA -0.080 4.391 4.470 0.002 0.000 0.230 116 S C 1.088 175.773 174.600 0.142 0.000 0.978 116 S CA 0.459 58.717 58.200 0.097 0.000 0.934 116 S CB -0.214 63.053 63.200 0.113 0.000 0.766 116 S HN 0.362 nan 8.310 nan 0.000 0.533 117 D N 1.872 122.395 120.400 0.206 0.000 2.312 117 D HA 0.119 4.760 4.640 0.002 0.000 0.211 117 D C 0.842 177.333 176.300 0.319 0.000 0.964 117 D CA 0.184 54.388 54.000 0.340 0.000 0.877 117 D CB -0.198 40.827 40.800 0.374 0.000 0.924 117 D HN 0.379 nan 8.370 nan 0.000 0.515 118 A N 0.269 123.195 122.820 0.178 0.000 2.498 118 A HA 0.493 4.814 4.320 0.002 0.000 0.239 118 A C 1.045 178.693 177.584 0.107 0.000 1.068 118 A CA 0.896 53.020 52.037 0.145 0.000 0.766 118 A CB 0.216 19.263 19.000 0.079 0.000 1.003 118 A HN 0.304 nan 8.150 nan 0.000 0.497 119 G N 1.324 110.196 108.800 0.121 0.000 2.340 119 G HA2 0.291 4.252 3.960 0.002 0.000 0.282 119 G HA3 0.291 4.252 3.960 0.002 0.000 0.282 119 G C -0.889 174.018 174.900 0.011 0.000 1.312 119 G CA -0.895 44.200 45.100 -0.008 0.000 0.942 119 G HN 0.831 nan 8.290 nan 0.000 0.495 120 R N -0.831 119.592 120.500 -0.128 0.000 2.604 120 R HA 0.689 5.030 4.340 0.002 0.000 0.287 120 R C -1.280 174.897 176.300 -0.205 0.000 0.970 120 R CA -0.533 55.567 56.100 0.001 0.000 0.946 120 R CB 1.440 31.771 30.300 0.053 0.000 1.127 120 R HN 0.510 nan 8.270 nan 0.000 0.473 121 Y N 1.398 121.871 120.300 0.288 0.000 2.545 121 Y HA 0.453 5.005 4.550 0.002 0.000 0.348 121 Y C -0.433 175.846 175.900 0.633 0.000 1.002 121 Y CA -0.919 57.428 58.100 0.411 0.000 1.039 121 Y CB 1.679 40.363 38.460 0.373 0.000 1.271 121 Y HN 0.486 nan 8.280 nan 0.000 0.467 122 F N 0.215 120.566 119.950 0.669 0.000 2.599 122 F HA 0.733 5.261 4.527 0.001 0.000 0.311 122 F C -1.882 174.040 175.800 0.203 0.000 1.076 122 F CA -1.739 56.529 58.000 0.448 0.000 0.937 122 F CB 1.206 40.331 39.000 0.207 0.000 1.282 122 F HN 0.306 nan 8.300 nan 0.000 0.460 123 F N 3.151 122.923 119.950 -0.298 0.000 2.399 123 F HA 0.673 5.201 4.527 0.001 0.000 0.334 123 F C -0.316 175.497 175.800 0.020 0.000 1.097 123 F CA -0.749 56.811 58.000 -0.734 0.000 1.076 123 F CB 1.241 39.536 39.000 -1.174 0.000 1.162 123 F HN 0.782 nan 8.300 nan 0.000 0.495 124 R N 6.599 126.598 120.500 -0.835 0.000 2.621 124 R HA 0.645 4.986 4.340 0.002 0.000 0.292 124 R C -1.489 174.323 176.300 -0.812 0.000 0.969 124 R CA -0.905 54.933 56.100 -0.436 0.000 0.887 124 R CB 1.558 31.814 30.300 -0.074 0.000 1.180 124 R HN 0.840 nan 8.270 nan 0.000 0.450 125 M N 0.761 120.170 119.600 -0.319 0.000 2.664 125 M HA 0.585 5.066 4.480 0.002 0.000 0.314 125 M C -1.356 174.961 176.300 0.029 0.000 1.200 125 M CA -0.155 55.030 55.300 -0.193 0.000 0.916 125 M CB 2.282 34.852 32.600 -0.050 0.000 1.717 125 M HN 0.486 nan 8.290 nan 0.000 0.470 126 E N 0.603 120.848 120.200 0.076 0.000 2.291 126 E HA 0.451 4.802 4.350 0.002 0.000 0.276 126 E C -1.715 174.910 176.600 0.041 0.000 0.896 126 E CA -0.798 55.670 56.400 0.114 0.000 0.774 126 E CB 2.302 32.147 29.700 0.242 0.000 1.227 126 E HN 0.644 nan 8.360 nan 0.000 0.413 127 K N 2.810 123.215 120.400 0.008 0.000 2.690 127 K HA 0.415 4.736 4.320 0.002 0.000 0.243 127 K C 0.326 176.954 176.600 0.046 0.000 0.982 127 K CA 0.287 56.568 56.287 -0.011 0.000 0.955 127 K CB 0.930 33.392 32.500 -0.065 0.000 1.185 127 K HN 0.740 nan 8.250 nan 0.000 0.467 128 G N 4.182 113.016 108.800 0.057 0.000 2.596 128 G HA2 -0.440 3.521 3.960 0.002 0.000 0.304 128 G HA3 -0.440 3.521 3.960 0.002 0.000 0.304 128 G C 0.477 175.428 174.900 0.084 0.000 1.189 128 G CA 0.536 45.679 45.100 0.072 0.000 0.986 128 G HN 0.799 nan 8.290 nan 0.000 0.548 129 N N 0.515 119.267 118.700 0.086 0.000 2.467 129 N HA 0.107 4.848 4.740 0.002 0.000 0.184 129 N C 0.316 175.895 175.510 0.116 0.000 1.106 129 N CA 0.474 53.579 53.050 0.091 0.000 0.892 129 N CB 0.489 39.027 38.487 0.084 0.000 0.969 129 N HN 0.411 nan 8.380 nan 0.000 0.454 130 I N 2.081 122.730 120.570 0.132 0.000 2.337 130 I HA 0.112 4.283 4.170 0.002 0.000 0.291 130 I C -0.011 176.202 176.117 0.160 0.000 1.046 130 I CA 0.143 61.553 61.300 0.185 0.000 1.324 130 I CB 0.646 38.763 38.000 0.194 0.000 1.409 130 I HN -0.105 nan 8.210 nan 0.000 0.494 131 K N 6.586 127.098 120.400 0.187 0.000 2.513 131 K HA 0.444 4.765 4.320 0.002 0.000 0.251 131 K C -1.617 175.072 176.600 0.148 0.000 0.939 131 K CA -0.759 55.601 56.287 0.122 0.000 0.793 131 K CB 2.991 35.519 32.500 0.046 0.000 1.241 131 K HN 0.567 nan 8.250 nan 0.000 0.431 132 W N 3.323 124.496 121.300 -0.211 0.000 3.439 132 W HA 0.279 4.940 4.660 0.002 0.000 0.323 132 W C -1.647 174.632 176.519 -0.401 0.000 1.174 132 W CA -0.483 56.608 57.345 -0.423 0.000 1.224 132 W CB 1.905 30.967 29.460 -0.663 0.000 1.348 132 W HN 0.508 nan 8.180 nan 0.000 0.498 133 N N 4.417 122.683 118.700 -0.724 0.000 2.422 133 N HA 0.171 4.912 4.740 0.002 0.000 0.266 133 N C -0.891 174.338 175.510 -0.469 0.000 1.007 133 N CA -0.198 52.603 53.050 -0.416 0.000 0.941 133 N CB 0.761 38.975 38.487 -0.456 0.000 1.115 133 N HN 0.270 nan 8.380 nan 0.000 0.492 134 Y N 1.396 121.763 120.300 0.112 0.000 2.735 134 Y HA 0.123 4.673 4.550 0.001 0.000 0.354 134 Y C 1.532 177.482 175.900 0.083 0.000 1.288 134 Y CA -0.105 58.144 58.100 0.248 0.000 1.836 134 Y CB 0.041 38.735 38.460 0.389 0.000 1.920 134 Y HN 0.316 nan 8.280 nan 0.000 0.438 135 K N 0.043 120.340 120.400 -0.172 0.000 2.525 135 K HA -0.044 4.277 4.320 0.002 0.000 0.192 135 K C -0.017 176.325 176.600 -0.430 0.000 1.029 135 K CA 0.672 56.674 56.287 -0.475 0.000 1.029 135 K CB 0.160 32.132 32.500 -0.879 0.000 0.814 135 K HN 0.592 nan 8.250 nan 0.000 0.503 136 Y N -0.129 120.218 120.300 0.079 0.000 2.507 136 Y HA 0.127 4.678 4.550 0.002 0.000 0.254 136 Y C 0.053 176.057 175.900 0.173 0.000 1.171 136 Y CA -0.135 58.028 58.100 0.105 0.000 1.238 136 Y CB 0.739 39.261 38.460 0.104 0.000 1.148 136 Y HN -0.064 nan 8.280 nan 0.000 0.525 137 D N 0.542 121.136 120.400 0.323 0.000 2.938 137 D HA 0.106 4.747 4.640 0.002 0.000 0.369 137 D C -0.332 176.164 176.300 0.326 0.000 1.301 137 D CA 0.015 54.205 54.000 0.317 0.000 0.805 137 D CB 0.486 41.497 40.800 0.352 0.000 1.161 137 D HN 0.352 nan 8.370 nan 0.000 0.474 138 Q N 0.516 120.486 119.800 0.284 0.000 2.368 138 Q HA 0.348 4.689 4.340 0.002 0.000 0.237 138 Q C -0.252 175.948 176.000 0.333 0.000 0.987 138 Q CA -0.525 55.487 55.803 0.348 0.000 0.896 138 Q CB 1.909 30.805 28.738 0.263 0.000 1.241 138 Q HN 0.162 nan 8.270 nan 0.000 0.485 139 L N 0.806 122.274 121.223 0.407 0.000 2.272 139 L HA 0.291 4.632 4.340 0.002 0.000 0.289 139 L C -0.610 176.426 176.870 0.276 0.000 1.032 139 L CA 0.238 55.257 54.840 0.299 0.000 0.810 139 L CB 1.694 43.899 42.059 0.242 0.000 1.205 139 L HN 0.472 nan 8.230 nan 0.000 0.422 140 S N 4.237 120.050 115.700 0.188 0.000 2.438 140 S HA 0.597 5.068 4.470 0.002 0.000 0.293 140 S C -0.614 174.073 174.600 0.144 0.000 1.141 140 S CA -0.591 57.708 58.200 0.164 0.000 1.080 140 S CB 0.475 63.742 63.200 0.111 0.000 0.978 140 S HN 0.462 nan 8.310 nan 0.000 0.479 141 V N 7.113 127.143 119.914 0.194 0.000 2.394 141 V HA 0.436 4.557 4.120 0.002 0.000 0.282 141 V C 0.029 176.188 176.094 0.109 0.000 1.031 141 V CA -0.884 61.499 62.300 0.138 0.000 0.881 141 V CB 1.358 33.293 31.823 0.187 0.000 0.982 141 V HN 0.808 nan 8.190 nan 0.000 0.451 142 N N 3.338 122.074 118.700 0.061 0.000 2.362 142 N HA 0.601 5.342 4.740 0.002 0.000 0.298 142 N C -1.119 174.411 175.510 0.034 0.000 1.048 142 N CA -0.365 52.713 53.050 0.047 0.000 0.858 142 N CB 2.682 41.189 38.487 0.033 0.000 1.218 142 N HN 0.356 nan 8.380 nan 0.000 0.488 143 V N 1.457 121.394 119.914 0.038 0.000 2.495 143 V HA 0.342 4.463 4.120 0.002 0.000 0.298 143 V C 0.114 176.221 176.094 0.022 0.000 1.031 143 V CA -0.563 61.754 62.300 0.028 0.000 0.871 143 V CB 1.877 33.726 31.823 0.043 0.000 0.988 143 V HN 0.587 nan 8.190 nan 0.000 0.432 144 T N 4.503 119.064 114.554 0.012 0.000 2.749 144 T HA 0.594 4.945 4.350 0.002 0.000 0.287 144 T C 0.364 175.070 174.700 0.010 0.000 0.970 144 T CA -0.117 61.989 62.100 0.010 0.000 0.980 144 T CB 1.279 70.150 68.868 0.004 0.000 0.924 144 T HN 0.939 nan 8.240 nan 0.000 0.456 145 A N 3.390 126.217 122.820 0.013 0.000 2.445 145 A HA 0.398 4.719 4.320 0.002 0.000 0.242 145 A C 1.467 179.057 177.584 0.009 0.000 1.075 145 A CA -0.402 51.643 52.037 0.013 0.000 0.777 145 A CB 0.025 19.034 19.000 0.015 0.000 1.013 145 A HN 0.992 nan 8.150 nan 0.000 0.493 146 L N 0.852 122.080 121.223 0.009 0.000 2.141 146 L HA -0.017 4.324 4.340 0.002 0.000 0.209 146 L C 1.441 178.315 176.870 0.006 0.000 1.094 146 L CA 1.648 56.491 54.840 0.006 0.000 0.763 146 L CB -0.637 41.426 42.059 0.006 0.000 0.908 146 L HN 0.985 nan 8.230 nan 0.000 0.437 147 T N 0.000 114.559 114.554 0.008 0.000 3.816 147 T HA 0.000 4.351 4.350 0.002 0.000 0.228 147 T CA 0.000 62.105 62.100 0.008 0.000 1.349 147 T CB 0.000 68.873 68.868 0.008 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658