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 3hm2_1_F DATA FIRST_RESID 3 DATA SEQUENCE GQLTKQHVRA LAISALAPKP HETLWDIGXX XGSIAIEWLR STPQTTAVCF DATA SEQUENCE EISEERRERI LSNAINLGVS DRIAVQQGAP RAFDDVPDNP DVIFIXXXLT DATA SEQUENCE APGVFAAAWK RLPVGGRLVA NAVTVESEQX LWALRKQFGG TISSFAISHE DATA SEQUENCE HTVGSFITXK PALPVHQWTV VKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.830 174.900 -0.117 0.000 0.946 3 G CA 0.000 44.974 45.100 -0.211 0.000 0.502 4 Q N 0.153 119.914 119.800 -0.066 0.000 2.350 4 Q HA 0.431 4.771 4.340 0.000 0.000 0.225 4 Q C 2.025 178.002 176.000 -0.038 0.000 0.878 4 Q CA -0.174 55.607 55.803 -0.036 0.000 0.935 4 Q CB 0.394 29.117 28.738 -0.026 0.000 1.099 4 Q HN 0.326 nan 8.270 nan 0.000 0.527 5 L N 0.843 122.040 121.223 -0.044 0.000 2.217 5 L HA -0.071 4.269 4.340 0.000 0.000 0.211 5 L C 1.050 177.875 176.870 -0.074 0.000 1.107 5 L CA 1.619 56.406 54.840 -0.089 0.000 0.783 5 L CB -0.587 41.452 42.059 -0.034 0.000 0.919 5 L HN 0.317 nan 8.230 nan 0.000 0.442 6 T N -0.750 113.885 114.554 0.134 0.000 2.778 6 T HA -0.278 4.072 4.350 0.000 0.000 0.269 6 T C 1.844 176.655 174.700 0.186 0.000 1.050 6 T CA 1.566 63.869 62.100 0.338 0.000 1.137 6 T CB -0.177 68.813 68.868 0.204 0.000 0.860 6 T HN 0.309 nan 8.240 nan 0.000 0.468 7 K N 0.849 121.289 120.400 0.066 0.000 2.167 7 K HA -0.041 4.279 4.320 0.000 0.000 0.203 7 K C 2.504 179.116 176.600 0.019 0.000 1.052 7 K CA 0.850 57.170 56.287 0.055 0.000 0.956 7 K CB -0.108 32.410 32.500 0.030 0.000 0.735 7 K HN 0.479 nan 8.250 nan 0.000 0.451 8 Q N -0.213 119.553 119.800 -0.058 0.000 2.167 8 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 8 Q C 1.344 177.293 176.000 -0.086 0.000 0.970 8 Q CA 1.423 57.165 55.803 -0.102 0.000 0.855 8 Q CB -0.087 28.549 28.738 -0.170 0.000 0.911 8 Q HN 0.540 nan 8.270 nan 0.000 0.438 9 H N -0.896 118.189 119.070 0.025 0.000 2.353 9 H HA -0.112 4.444 4.556 0.000 0.000 0.300 9 H C 2.125 177.432 175.328 -0.034 0.000 1.090 9 H CA 1.442 57.485 56.048 -0.008 0.000 1.327 9 H CB 0.277 30.046 29.762 0.012 0.000 1.383 9 H HN 0.072 nan 8.280 nan 0.000 0.508 10 V N 0.841 120.833 119.914 0.130 0.000 2.283 10 V HA -0.210 3.910 4.120 0.000 0.000 0.243 10 V C 2.175 178.314 176.094 0.074 0.000 1.039 10 V CA 1.692 64.056 62.300 0.108 0.000 1.016 10 V CB -0.270 31.649 31.823 0.161 0.000 0.650 10 V HN 0.388 nan 8.190 nan 0.000 0.449 11 R N 0.371 120.896 120.500 0.042 0.000 2.159 11 R HA -0.125 4.215 4.340 0.000 0.000 0.237 11 R C 2.154 178.453 176.300 -0.002 0.000 1.131 11 R CA 1.440 57.538 56.100 -0.004 0.000 0.982 11 R CB -0.483 29.799 30.300 -0.029 0.000 0.868 11 R HN 0.535 nan 8.270 nan 0.000 0.453 12 A N 0.423 123.243 122.820 0.001 0.000 2.123 12 A HA 0.069 4.389 4.320 0.000 0.000 0.214 12 A C 1.962 179.529 177.584 -0.029 0.000 1.152 12 A CA 0.469 52.501 52.037 -0.008 0.000 0.728 12 A CB 0.013 19.013 19.000 0.001 0.000 0.814 12 A HN 0.157 nan 8.150 nan 0.000 0.464 13 L N -1.395 119.795 121.223 -0.054 0.000 2.249 13 L HA 0.053 4.393 4.340 0.000 0.000 0.207 13 L C 2.889 179.753 176.870 -0.010 0.000 1.090 13 L CA 0.790 55.536 54.840 -0.156 0.000 0.802 13 L CB -0.194 41.596 42.059 -0.449 0.000 0.947 13 L HN 0.395 nan 8.230 nan 0.000 0.453 14 A N 0.235 123.117 122.820 0.102 0.000 1.872 14 A HA -0.107 4.213 4.320 0.000 0.000 0.214 14 A C 1.997 179.693 177.584 0.186 0.000 1.187 14 A CA 0.957 53.132 52.037 0.230 0.000 0.614 14 A CB -0.398 18.845 19.000 0.405 0.000 0.826 14 A HN 0.235 nan 8.150 nan 0.000 0.442 15 I N 0.326 120.970 120.570 0.123 0.000 2.850 15 I HA -0.118 4.052 4.170 0.000 0.000 0.266 15 I C 2.390 178.565 176.117 0.098 0.000 1.257 15 I CA 1.452 62.836 61.300 0.140 0.000 1.465 15 I CB -1.053 37.001 38.000 0.091 0.000 1.091 15 I HN 0.373 nan 8.210 nan 0.000 0.467 16 S N 0.989 116.728 115.700 0.065 0.000 2.371 16 S HA 0.082 4.552 4.470 0.000 0.000 0.221 16 S C 2.092 176.736 174.600 0.074 0.000 1.036 16 S CA 0.882 59.107 58.200 0.042 0.000 0.965 16 S CB 0.045 63.248 63.200 0.006 0.000 0.845 16 S HN 0.456 nan 8.310 nan 0.000 0.475 17 A N 0.518 123.398 122.820 0.101 0.000 2.259 17 A HA 0.213 4.533 4.320 0.000 0.000 0.212 17 A C 1.676 179.345 177.584 0.141 0.000 1.178 17 A CA 0.706 52.818 52.037 0.124 0.000 0.734 17 A CB -0.413 18.684 19.000 0.162 0.000 0.774 17 A HN 0.579 nan 8.150 nan 0.000 0.481 18 L N -2.593 118.738 121.223 0.180 0.000 2.717 18 L HA 0.322 4.662 4.340 0.000 0.000 0.239 18 L C 1.227 178.257 176.870 0.267 0.000 1.086 18 L CA 0.449 55.448 54.840 0.265 0.000 0.897 18 L CB 0.059 42.358 42.059 0.400 0.000 1.214 18 L HN 0.409 nan 8.230 nan 0.000 0.508 19 A N 1.283 124.189 122.820 0.143 0.000 2.251 19 A HA -0.137 4.183 4.320 0.000 0.000 0.283 19 A C -2.322 175.258 177.584 -0.008 0.000 1.415 19 A CA -0.374 51.694 52.037 0.050 0.000 0.742 19 A CB -2.015 17.017 19.000 0.053 0.000 1.151 19 A HN 0.143 nan 8.150 nan 0.000 0.354 20 P HA 0.397 nan 4.420 nan 0.000 0.271 20 P C 0.015 177.085 177.300 -0.384 0.000 1.216 20 P CA 0.193 62.902 63.100 -0.651 0.000 0.776 20 P CB 0.783 31.797 31.700 -1.143 0.000 0.881 21 K N 3.354 123.579 120.400 -0.292 0.000 2.498 21 K HA 0.419 4.739 4.320 0.000 0.000 0.254 21 K C -2.847 173.678 176.600 -0.125 0.000 0.933 21 K CA -2.493 53.708 56.287 -0.144 0.000 0.806 21 K CB 1.889 34.371 32.500 -0.029 0.000 1.301 21 K HN 0.150 nan 8.250 nan 0.000 0.432 22 P HA -0.091 nan 4.420 nan 0.000 0.263 22 P C -0.869 176.312 177.300 -0.198 0.000 1.168 22 P CA 0.834 63.740 63.100 -0.323 0.000 0.759 22 P CB 0.145 31.626 31.700 -0.366 0.000 0.782 23 H N -1.765 117.317 119.070 0.021 0.000 3.237 23 H HA -0.169 4.388 4.556 0.000 0.000 0.231 23 H C -0.162 175.215 175.328 0.081 0.000 1.148 23 H CA 0.723 56.798 56.048 0.044 0.000 1.155 23 H CB -1.767 28.008 29.762 0.022 0.000 1.210 23 H HN 0.568 nan 8.280 nan 0.000 0.317 24 E N 1.221 121.537 120.200 0.194 0.000 2.197 24 E HA 0.368 4.718 4.350 0.000 0.000 0.281 24 E C -0.143 176.700 176.600 0.405 0.000 0.995 24 E CA -0.221 56.351 56.400 0.286 0.000 0.808 24 E CB 1.159 31.084 29.700 0.376 0.000 1.093 24 E HN 0.103 nan 8.360 nan 0.000 0.394 25 T N 3.451 118.143 114.554 0.230 0.000 2.771 25 T HA 0.356 4.706 4.350 0.000 0.000 0.281 25 T C -0.700 173.967 174.700 -0.055 0.000 0.982 25 T CA -0.588 61.613 62.100 0.168 0.000 0.978 25 T CB 0.594 69.525 68.868 0.105 0.000 0.930 25 T HN 0.216 nan 8.240 nan 0.000 0.447 26 L N 2.691 123.771 121.223 -0.238 0.000 2.358 26 L HA 0.818 5.158 4.340 0.000 0.000 0.268 26 L C -1.801 175.091 176.870 0.038 0.000 1.032 26 L CA -0.528 53.933 54.840 -0.632 0.000 0.805 26 L CB 1.077 42.023 42.059 -1.854 0.000 1.253 26 L HN 0.608 nan 8.230 nan 0.000 0.452 27 W N 2.325 123.500 121.300 -0.209 0.000 2.715 27 W HA 0.339 4.999 4.660 0.000 0.000 0.331 27 W C -1.097 175.510 176.519 0.146 0.000 1.031 27 W CA -1.082 56.325 57.345 0.104 0.000 1.237 27 W CB 1.397 30.982 29.460 0.209 0.000 1.378 27 W HN 0.453 nan 8.180 nan 0.000 0.454 28 D N 3.505 124.123 120.400 0.363 0.000 2.392 28 D HA 0.397 5.037 4.640 0.000 0.000 0.228 28 D C -0.869 175.706 176.300 0.458 0.000 1.074 28 D CA -0.313 53.910 54.000 0.371 0.000 0.838 28 D CB 0.645 41.540 40.800 0.158 0.000 1.067 28 D HN 0.146 nan 8.370 nan 0.000 0.511 29 I N 3.573 124.424 120.570 0.469 0.000 2.315 29 I HA 0.651 4.821 4.170 0.000 0.000 0.291 29 I C 1.119 177.410 176.117 0.290 0.000 1.006 29 I CA 0.346 61.863 61.300 0.361 0.000 1.265 29 I CB 1.333 39.504 38.000 0.285 0.000 1.387 29 I HN 0.621 nan 8.210 nan 0.000 0.475 35 S N 0.197 115.870 115.700 -0.044 0.000 2.414 35 S HA 0.117 4.587 4.470 0.000 0.000 0.227 35 S C 2.212 176.765 174.600 -0.078 0.000 1.022 35 S CA 0.731 58.902 58.200 -0.048 0.000 0.958 35 S CB -0.147 63.031 63.200 -0.038 0.000 0.797 35 S HN 0.061 nan 8.310 nan 0.000 0.493 36 I N 2.999 123.466 120.570 -0.171 0.000 2.163 36 I HA -0.139 4.031 4.170 0.000 0.000 0.243 36 I C 3.080 179.159 176.117 -0.064 0.000 1.085 36 I CA 1.475 62.631 61.300 -0.240 0.000 1.347 36 I CB -1.837 35.742 38.000 -0.702 0.000 1.044 36 I HN 0.459 nan 8.210 nan 0.000 0.408 37 A N 0.673 123.461 122.820 -0.053 0.000 1.978 37 A HA -0.190 4.130 4.320 0.000 0.000 0.220 37 A C 2.287 179.946 177.584 0.125 0.000 1.170 37 A CA 1.587 53.641 52.037 0.029 0.000 0.636 37 A CB -0.640 18.352 19.000 -0.014 0.000 0.810 37 A HN 0.478 nan 8.150 nan 0.000 0.448 38 I N -1.661 118.947 120.570 0.064 0.000 2.585 38 I HA -0.096 4.074 4.170 0.000 0.000 0.254 38 I C 2.377 178.532 176.117 0.063 0.000 1.129 38 I CA 1.169 62.507 61.300 0.062 0.000 1.455 38 I CB -0.333 37.678 38.000 0.020 0.000 1.111 38 I HN 0.389 nan 8.210 nan 0.000 0.433 39 E N 1.194 121.423 120.200 0.047 0.000 2.153 39 E HA -0.258 4.092 4.350 0.000 0.000 0.194 39 E C 2.083 178.729 176.600 0.077 0.000 0.988 39 E CA 1.296 57.716 56.400 0.033 0.000 0.811 39 E CB -0.141 29.561 29.700 0.003 0.000 0.746 39 E HN 0.592 nan 8.360 nan 0.000 0.466 40 W N 0.814 122.081 121.300 -0.055 0.000 2.407 40 W HA -0.154 4.506 4.660 0.000 0.000 0.305 40 W C 1.464 177.968 176.519 -0.026 0.000 1.196 40 W CA 0.794 58.118 57.345 -0.034 0.000 1.311 40 W CB -0.564 28.884 29.460 -0.020 0.000 1.135 40 W HN 0.113 nan 8.180 nan 0.000 0.514 41 L N 0.921 122.258 121.223 0.190 0.000 2.131 41 L HA -0.165 4.175 4.340 0.000 0.000 0.210 41 L C 2.650 179.480 176.870 -0.067 0.000 1.092 41 L CA 1.495 56.375 54.840 0.067 0.000 0.759 41 L CB -0.542 41.592 42.059 0.125 0.000 0.903 41 L HN -0.159 nan 8.230 nan 0.000 0.435 42 R N -1.146 119.324 120.500 -0.051 0.000 2.320 42 R HA -0.007 4.333 4.340 0.000 0.000 0.211 42 R C 2.072 178.312 176.300 -0.101 0.000 0.931 42 R CA 0.678 56.741 56.100 -0.062 0.000 1.071 42 R CB 0.128 30.408 30.300 -0.034 0.000 1.025 42 R HN 0.396 nan 8.270 nan 0.000 0.495 43 S N -2.196 113.403 115.700 -0.168 0.000 2.486 43 S HA 0.076 4.546 4.470 0.000 0.000 0.220 43 S C 0.767 175.240 174.600 -0.212 0.000 1.011 43 S CA 0.043 58.127 58.200 -0.193 0.000 0.921 43 S CB 0.757 63.803 63.200 -0.256 0.000 0.785 43 S HN 0.032 nan 8.310 nan 0.000 0.517 44 T N 2.071 116.480 114.554 -0.242 0.000 2.942 44 T HA 0.529 4.879 4.350 0.000 0.000 0.327 44 T C -3.231 171.360 174.700 -0.182 0.000 1.360 44 T CA -1.358 60.613 62.100 -0.215 0.000 1.055 44 T CB 1.575 70.280 68.868 -0.271 0.000 1.261 44 T HN -0.119 nan 8.240 nan 0.000 0.485 45 P HA 0.246 nan 4.420 nan 0.000 0.270 45 P C -0.481 176.718 177.300 -0.169 0.000 1.223 45 P CA 0.352 63.378 63.100 -0.123 0.000 0.785 45 P CB 0.116 31.757 31.700 -0.099 0.000 0.923 46 Q N -2.777 116.943 119.800 -0.134 0.000 2.494 46 Q HA -0.172 4.168 4.340 0.000 0.000 0.266 46 Q C -0.249 175.643 176.000 -0.180 0.000 1.053 46 Q CA 0.935 56.630 55.803 -0.180 0.000 1.029 46 Q CB -3.021 25.496 28.738 -0.368 0.000 1.423 46 Q HN 0.665 nan 8.270 nan 0.000 0.516 47 T N -2.240 112.256 114.554 -0.096 0.000 2.918 47 T HA 0.749 5.099 4.350 0.000 0.000 0.286 47 T C 0.276 175.086 174.700 0.182 0.000 1.026 47 T CA -0.028 62.088 62.100 0.026 0.000 1.031 47 T CB 2.377 71.149 68.868 -0.161 0.000 1.046 47 T HN 0.284 nan 8.240 nan 0.000 0.479 48 T N -1.632 113.129 114.554 0.346 0.000 2.907 48 T HA 0.870 5.220 4.350 0.000 0.000 0.290 48 T C -0.704 174.195 174.700 0.331 0.000 1.066 48 T CA -1.024 61.248 62.100 0.287 0.000 1.012 48 T CB 1.590 70.569 68.868 0.184 0.000 1.184 48 T HN 1.358 nan 8.240 nan 0.000 0.522 49 A N 0.542 123.474 122.820 0.187 0.000 2.547 49 A HA 0.686 5.006 4.320 0.000 0.000 0.297 49 A C -1.275 176.321 177.584 0.021 0.000 1.056 49 A CA -0.795 51.293 52.037 0.086 0.000 0.688 49 A CB 1.678 20.704 19.000 0.042 0.000 1.282 49 A HN 0.907 nan 8.150 nan 0.000 0.400 50 V N 0.895 120.798 119.914 -0.019 0.000 2.384 50 V HA 0.405 4.525 4.120 0.000 0.000 0.287 50 V C -0.186 175.577 176.094 -0.552 0.000 1.020 50 V CA -0.616 61.451 62.300 -0.388 0.000 0.850 50 V CB 1.089 32.513 31.823 -0.666 0.000 0.987 50 V HN 0.970 nan 8.190 nan 0.000 0.436 51 C N 5.585 124.546 119.300 -0.566 0.000 2.319 51 C HA 0.655 5.115 4.460 0.000 0.000 0.335 51 C C -0.183 174.437 174.990 -0.616 0.000 1.274 51 C CA -0.533 58.241 59.018 -0.406 0.000 1.806 51 C CB 0.120 27.757 27.740 -0.172 0.000 2.329 51 C HN 0.759 nan 8.230 nan 0.000 0.524 52 F N 3.246 123.154 119.950 -0.071 0.000 2.359 52 F HA 0.433 4.960 4.527 0.000 0.000 0.370 52 F C 0.230 175.993 175.800 -0.063 0.000 1.077 52 F CA -0.318 57.620 58.000 -0.103 0.000 1.136 52 F CB 0.525 39.445 39.000 -0.133 0.000 1.387 52 F HN 0.487 nan 8.300 nan 0.000 0.468 53 E N 2.054 122.275 120.200 0.035 0.000 2.238 53 E HA 0.402 4.752 4.350 0.000 0.000 0.267 53 E C 0.130 176.731 176.600 0.002 0.000 0.887 53 E CA -0.510 55.905 56.400 0.025 0.000 0.769 53 E CB 1.726 31.431 29.700 0.008 0.000 1.187 53 E HN 0.569 nan 8.360 nan 0.000 0.416 54 I N 1.909 122.481 120.570 0.003 0.000 2.876 54 I HA 0.053 4.223 4.170 0.000 0.000 0.264 54 I C 0.459 176.569 176.117 -0.011 0.000 1.204 54 I CA 0.412 61.707 61.300 -0.009 0.000 1.485 54 I CB 0.225 38.220 38.000 -0.008 0.000 1.103 54 I HN 0.413 nan 8.210 nan 0.000 0.446 55 S N 0.609 116.304 115.700 -0.007 0.000 2.489 55 S HA 0.037 4.507 4.470 0.000 0.000 0.277 55 S C 1.092 175.683 174.600 -0.014 0.000 1.230 55 S CA -0.439 57.755 58.200 -0.008 0.000 1.053 55 S CB 1.039 64.237 63.200 -0.003 0.000 0.955 55 S HN 0.398 nan 8.310 nan 0.000 0.488 56 E N 2.850 123.041 120.200 -0.015 0.000 2.153 56 E HA -0.158 4.192 4.350 0.000 0.000 0.194 56 E C 1.132 177.722 176.600 -0.015 0.000 0.988 56 E CA 1.192 57.581 56.400 -0.018 0.000 0.811 56 E CB 0.076 29.767 29.700 -0.016 0.000 0.746 56 E HN 0.818 nan 8.360 nan 0.000 0.466 57 E N 0.742 120.935 120.200 -0.011 0.000 2.051 57 E HA -0.189 4.161 4.350 0.000 0.000 0.192 57 E C 2.117 178.711 176.600 -0.010 0.000 0.991 57 E CA 1.041 57.435 56.400 -0.009 0.000 0.799 57 E CB -0.455 29.241 29.700 -0.005 0.000 0.748 57 E HN 0.339 nan 8.360 nan 0.000 0.449 58 R N 0.561 121.055 120.500 -0.009 0.000 2.119 58 R HA 0.111 4.451 4.340 0.000 0.000 0.222 58 R C 2.565 178.855 176.300 -0.017 0.000 1.088 58 R CA 0.487 56.581 56.100 -0.009 0.000 0.984 58 R CB -0.176 30.122 30.300 -0.002 0.000 0.884 58 R HN 0.104 nan 8.270 nan 0.000 0.447 59 R N 1.035 121.521 120.500 -0.024 0.000 2.081 59 R HA -0.119 4.221 4.340 0.000 0.000 0.235 59 R C 2.097 178.376 176.300 -0.035 0.000 1.131 59 R CA 1.336 57.413 56.100 -0.037 0.000 0.960 59 R CB -0.099 30.174 30.300 -0.045 0.000 0.856 59 R HN 0.335 nan 8.270 nan 0.000 0.436 60 E N -0.007 120.177 120.200 -0.026 0.000 2.058 60 E HA -0.247 4.103 4.350 0.000 0.000 0.194 60 E C 2.058 178.645 176.600 -0.020 0.000 0.997 60 E CA 1.088 57.474 56.400 -0.023 0.000 0.801 60 E CB -0.017 29.672 29.700 -0.018 0.000 0.746 60 E HN 0.043 nan 8.360 nan 0.000 0.450 61 R N 1.261 121.751 120.500 -0.017 0.000 2.080 61 R HA -0.147 4.193 4.340 0.000 0.000 0.236 61 R C 2.142 178.432 176.300 -0.017 0.000 1.137 61 R CA 1.455 57.546 56.100 -0.015 0.000 0.943 61 R CB -0.772 29.521 30.300 -0.011 0.000 0.846 61 R HN 0.170 nan 8.270 nan 0.000 0.431 62 I N 0.259 120.816 120.570 -0.021 0.000 2.145 62 I HA -0.316 3.854 4.170 0.000 0.000 0.244 62 I C 2.131 178.232 176.117 -0.027 0.000 1.075 62 I CA 1.374 62.658 61.300 -0.026 0.000 1.332 62 I CB -0.448 37.531 38.000 -0.035 0.000 1.033 62 I HN 0.232 nan 8.210 nan 0.000 0.410 63 L N 0.149 121.354 121.223 -0.031 0.000 2.201 63 L HA -0.146 4.194 4.340 0.000 0.000 0.212 63 L C 2.562 179.420 176.870 -0.020 0.000 1.105 63 L CA 1.815 56.638 54.840 -0.028 0.000 0.775 63 L CB -0.629 41.410 42.059 -0.032 0.000 0.913 63 L HN 0.216 nan 8.230 nan 0.000 0.440 64 S N -0.002 115.687 115.700 -0.018 0.000 2.344 64 S HA -0.244 4.226 4.470 0.000 0.000 0.217 64 S C 1.792 176.385 174.600 -0.013 0.000 1.033 64 S CA 1.941 60.132 58.200 -0.014 0.000 1.017 64 S CB -0.592 62.600 63.200 -0.013 0.000 0.941 64 S HN 0.738 nan 8.310 nan 0.000 0.430 65 N N 1.468 120.161 118.700 -0.013 0.000 2.069 65 N HA -0.102 4.638 4.740 0.000 0.000 0.191 65 N C 2.145 177.649 175.510 -0.010 0.000 1.031 65 N CA 1.073 54.116 53.050 -0.011 0.000 0.852 65 N CB -0.449 38.032 38.487 -0.011 0.000 1.018 65 N HN 0.545 nan 8.380 nan 0.000 0.423 66 A N 1.739 124.552 122.820 -0.011 0.000 1.873 66 A HA -0.179 4.141 4.320 0.000 0.000 0.218 66 A C 2.175 179.755 177.584 -0.008 0.000 1.193 66 A CA 1.345 53.377 52.037 -0.007 0.000 0.629 66 A CB -0.853 18.141 19.000 -0.011 0.000 0.826 66 A HN 0.226 nan 8.150 nan 0.000 0.447 67 I N -0.125 120.439 120.570 -0.010 0.000 2.361 67 I HA -0.258 3.912 4.170 0.000 0.000 0.251 67 I C 2.184 178.296 176.117 -0.008 0.000 1.133 67 I CA 0.937 62.232 61.300 -0.009 0.000 1.413 67 I CB -0.438 37.556 38.000 -0.010 0.000 1.073 67 I HN 0.328 nan 8.210 nan 0.000 0.424 68 N N 1.007 119.702 118.700 -0.009 0.000 2.013 68 N HA -0.134 4.606 4.740 0.000 0.000 0.195 68 N C 1.417 176.922 175.510 -0.009 0.000 1.051 68 N CA 1.529 54.574 53.050 -0.009 0.000 0.851 68 N CB -0.399 38.082 38.487 -0.009 0.000 1.044 68 N HN 0.198 nan 8.380 nan 0.000 0.422 69 L N -0.477 120.741 121.223 -0.008 0.000 2.653 69 L HA 0.324 4.664 4.340 0.000 0.000 0.232 69 L C 1.515 178.380 176.870 -0.008 0.000 1.169 69 L CA 0.475 55.310 54.840 -0.009 0.000 0.951 69 L CB 0.054 42.108 42.059 -0.009 0.000 1.181 69 L HN 0.351 nan 8.230 nan 0.000 0.460 70 G N -0.422 108.373 108.800 -0.007 0.000 2.397 70 G HA2 -0.306 3.654 3.960 0.000 0.000 0.211 70 G HA3 -0.306 3.654 3.960 0.000 0.000 0.211 70 G C 0.833 175.731 174.900 -0.004 0.000 1.077 70 G CA 0.129 45.225 45.100 -0.007 0.000 0.649 70 G HN 0.238 nan 8.290 nan 0.000 0.511 71 V N 1.917 121.831 119.914 -0.001 0.000 3.593 71 V HA 0.331 4.451 4.120 0.000 0.000 0.275 71 V C 2.432 178.531 176.094 0.008 0.000 1.237 71 V CA 1.875 64.179 62.300 0.007 0.000 1.194 71 V CB -0.652 31.180 31.823 0.015 0.000 0.949 71 V HN 1.317 nan 8.190 nan 0.000 0.467 72 S N 2.039 117.739 115.700 0.001 0.000 2.402 72 S HA -0.316 4.154 4.470 0.000 0.000 0.233 72 S C 1.583 176.183 174.600 -0.001 0.000 1.030 72 S CA 1.717 59.915 58.200 -0.004 0.000 1.003 72 S CB -0.855 62.341 63.200 -0.008 0.000 0.813 72 S HN 0.855 nan 8.310 nan 0.000 0.477 73 D N 1.226 121.628 120.400 0.004 0.000 2.263 73 D HA -0.140 4.501 4.640 0.000 0.000 0.208 73 D C 1.806 178.117 176.300 0.018 0.000 0.971 73 D CA 0.746 54.751 54.000 0.008 0.000 0.867 73 D CB -0.259 40.545 40.800 0.008 0.000 0.929 73 D HN 0.485 nan 8.370 nan 0.000 0.492 74 R N -0.445 120.070 120.500 0.024 0.000 2.404 74 R HA 0.367 4.707 4.340 0.000 0.000 0.237 74 R C 0.633 176.965 176.300 0.054 0.000 0.907 74 R CA -0.274 55.852 56.100 0.045 0.000 1.063 74 R CB 1.295 31.625 30.300 0.050 0.000 1.134 74 R HN 0.185 nan 8.270 nan 0.000 0.529 75 I N 0.089 120.674 120.570 0.026 0.000 2.947 75 I HA 0.526 4.696 4.170 0.000 0.000 0.314 75 I C -1.243 174.857 176.117 -0.029 0.000 1.028 75 I CA -0.827 60.477 61.300 0.006 0.000 1.077 75 I CB 1.906 39.903 38.000 -0.005 0.000 1.274 75 I HN -0.060 nan 8.210 nan 0.000 0.485 76 A N 4.862 127.634 122.820 -0.080 0.000 2.466 76 A HA 0.570 4.890 4.320 0.000 0.000 0.284 76 A C -1.595 175.856 177.584 -0.223 0.000 1.049 76 A CA -0.398 51.564 52.037 -0.124 0.000 0.760 76 A CB 1.141 20.075 19.000 -0.109 0.000 1.274 76 A HN 0.328 nan 8.150 nan 0.000 0.412 77 V N 4.155 123.956 119.914 -0.188 0.000 2.364 77 V HA 0.373 4.493 4.120 0.000 0.000 0.272 77 V C 0.084 176.034 176.094 -0.240 0.000 1.036 77 V CA -0.294 61.873 62.300 -0.221 0.000 0.880 77 V CB 0.892 32.635 31.823 -0.134 0.000 0.991 77 V HN 0.930 nan 8.190 nan 0.000 0.460 78 Q N 2.938 122.522 119.800 -0.359 0.000 2.385 78 Q HA 0.536 4.876 4.340 0.000 0.000 0.262 78 Q C -0.387 175.529 176.000 -0.141 0.000 1.050 78 Q CA -0.865 54.775 55.803 -0.271 0.000 0.903 78 Q CB 1.911 30.411 28.738 -0.397 0.000 1.325 78 Q HN 0.655 nan 8.270 nan 0.000 0.485 79 Q N -0.132 119.633 119.800 -0.058 0.000 2.306 79 Q HA 0.345 4.685 4.340 0.000 0.000 0.175 79 Q C 0.354 176.352 176.000 -0.003 0.000 1.107 79 Q CA -0.327 55.457 55.803 -0.032 0.000 1.170 79 Q CB -0.168 28.549 28.738 -0.034 0.000 1.376 79 Q HN 0.724 nan 8.270 nan 0.000 0.618 80 G N -0.615 108.161 108.800 -0.039 0.000 2.539 80 G HA2 0.426 4.386 3.960 0.000 0.000 0.258 80 G HA3 0.426 4.386 3.960 0.000 0.000 0.258 80 G C -0.609 174.180 174.900 -0.186 0.000 1.202 80 G CA -0.016 45.045 45.100 -0.066 0.000 0.851 80 G HN 0.571 nan 8.290 nan 0.000 0.556 81 A N 1.436 124.091 122.820 -0.275 0.000 2.272 81 A HA 0.631 4.951 4.320 0.000 0.000 0.275 81 A C -1.206 176.216 177.584 -0.270 0.000 1.096 81 A CA -1.033 50.702 52.037 -0.504 0.000 0.822 81 A CB 0.377 19.037 19.000 -0.565 0.000 1.088 81 A HN 0.473 nan 8.150 nan 0.000 0.495 82 P HA 0.171 nan 4.420 nan 0.000 0.253 82 P C 0.980 178.037 177.300 -0.405 0.000 1.281 82 P CA 0.354 63.208 63.100 -0.410 0.000 0.792 82 P CB 0.220 31.861 31.700 -0.097 0.000 1.193 83 R N 0.203 120.531 120.500 -0.288 0.000 2.093 83 R HA 0.093 4.433 4.340 0.000 0.000 0.224 83 R C 2.066 178.277 176.300 -0.147 0.000 1.101 83 R CA 1.119 57.125 56.100 -0.157 0.000 0.979 83 R CB -0.628 29.616 30.300 -0.094 0.000 0.877 83 R HN 0.094 nan 8.270 nan 0.000 0.441 84 A N 0.221 122.908 122.820 -0.221 0.000 2.178 84 A HA -0.126 4.194 4.320 0.000 0.000 0.218 84 A C 1.437 179.032 177.584 0.019 0.000 1.157 84 A CA 0.919 52.911 52.037 -0.076 0.000 0.689 84 A CB -0.502 18.521 19.000 0.039 0.000 0.787 84 A HN 0.181 nan 8.150 nan 0.000 0.465 85 F N 1.300 121.185 119.950 -0.108 0.000 2.134 85 F HA -0.143 4.385 4.527 0.000 0.000 0.299 85 F C 1.755 177.554 175.800 -0.001 0.000 1.097 85 F CA 1.262 59.180 58.000 -0.137 0.000 1.264 85 F CB -1.133 37.789 39.000 -0.131 0.000 1.001 85 F HN 0.494 nan 8.300 nan 0.000 0.479 86 D N -1.213 119.303 120.400 0.194 0.000 2.392 86 D HA -0.114 4.526 4.640 0.000 0.000 0.228 86 D C 0.917 177.281 176.300 0.107 0.000 1.003 86 D CA 0.817 54.896 54.000 0.132 0.000 0.917 86 D CB -0.391 40.461 40.800 0.086 0.000 0.890 86 D HN 0.205 nan 8.370 nan 0.000 0.532 87 D N 0.150 120.616 120.400 0.110 0.000 2.360 87 D HA 0.019 4.659 4.640 0.000 0.000 0.210 87 D C 0.140 176.499 176.300 0.098 0.000 1.047 87 D CA 0.239 54.287 54.000 0.080 0.000 0.854 87 D CB 0.755 41.586 40.800 0.052 0.000 0.936 87 D HN 0.153 nan 8.370 nan 0.000 0.514 88 V N 3.068 123.074 119.914 0.153 0.000 2.220 88 V HA 0.146 4.266 4.120 0.000 0.000 0.265 88 V C -1.512 174.727 176.094 0.242 0.000 1.078 88 V CA -1.127 61.289 62.300 0.193 0.000 0.872 88 V CB 1.310 33.258 31.823 0.208 0.000 1.121 88 V HN -0.075 nan 8.190 nan 0.000 0.460 89 P HA -0.060 nan 4.420 nan 0.000 0.225 89 P C 0.216 177.607 177.300 0.153 0.000 1.148 89 P CA 0.750 63.931 63.100 0.135 0.000 0.779 89 P CB 0.448 32.201 31.700 0.088 0.000 0.780 90 D N 0.917 121.441 120.400 0.208 0.000 2.336 90 D HA 0.135 4.775 4.640 0.000 0.000 0.249 90 D C 0.241 176.664 176.300 0.206 0.000 1.213 90 D CA -0.153 53.956 54.000 0.182 0.000 0.870 90 D CB -0.390 40.517 40.800 0.179 0.000 1.076 90 D HN 0.050 nan 8.370 nan 0.000 0.483 91 N N 3.337 122.036 118.700 -0.002 0.000 2.407 91 N HA 0.033 4.774 4.740 0.000 0.000 0.250 91 N C -2.281 172.955 175.510 -0.456 0.000 1.236 91 N CA -0.880 52.019 53.050 -0.253 0.000 0.879 91 N CB 0.709 39.059 38.487 -0.228 0.000 1.088 91 N HN 0.167 nan 8.380 nan 0.000 0.450 92 P HA 0.194 nan 4.420 nan 0.000 0.288 92 P C -0.649 176.301 177.300 -0.584 0.000 1.267 92 P CA -0.339 62.111 63.100 -1.083 0.000 0.815 92 P CB 0.990 31.559 31.700 -1.885 0.000 0.989 93 D N 0.351 120.532 120.400 -0.364 0.000 2.249 93 D HA 0.056 4.696 4.640 0.000 0.000 0.205 93 D C 0.442 176.613 176.300 -0.215 0.000 0.962 93 D CA 1.021 54.891 54.000 -0.217 0.000 0.860 93 D CB 0.335 41.099 40.800 -0.060 0.000 0.955 93 D HN 0.116 nan 8.370 nan 0.000 0.505 94 V N 0.793 120.535 119.914 -0.287 0.000 2.971 94 V HA 0.394 4.514 4.120 0.000 0.000 0.309 94 V C -0.782 175.148 176.094 -0.274 0.000 1.130 94 V CA -0.800 61.353 62.300 -0.245 0.000 0.964 94 V CB 3.230 34.930 31.823 -0.205 0.000 1.029 94 V HN -0.137 nan 8.190 nan 0.000 0.427 95 I N 3.393 123.870 120.570 -0.156 0.000 2.439 95 I HA 0.429 4.599 4.170 0.000 0.000 0.285 95 I C -1.251 174.903 176.117 0.061 0.000 1.021 95 I CA -0.324 60.953 61.300 -0.038 0.000 1.091 95 I CB 1.764 39.729 38.000 -0.059 0.000 1.242 95 I HN 0.586 nan 8.210 nan 0.000 0.439 96 F N 7.958 127.913 119.950 0.007 0.000 2.404 96 F HA 0.711 5.238 4.527 0.000 0.000 0.339 96 F C -0.544 175.329 175.800 0.122 0.000 1.105 96 F CA -0.218 57.814 58.000 0.053 0.000 1.087 96 F CB 0.780 39.804 39.000 0.040 0.000 1.143 96 F HN 0.200 nan 8.300 nan 0.000 0.491 102 T N -1.648 112.935 114.554 0.048 0.000 3.088 102 T HA 0.565 4.915 4.350 0.000 0.000 0.259 102 T C 1.048 175.778 174.700 0.051 0.000 1.122 102 T CA 0.528 62.650 62.100 0.036 0.000 1.095 102 T CB -0.019 68.858 68.868 0.014 0.000 0.930 102 T HN 0.635 nan 8.240 nan 0.000 0.508 103 A N 2.847 125.702 122.820 0.059 0.000 2.466 103 A HA 0.432 4.752 4.320 0.000 0.000 0.238 103 A C -2.181 175.438 177.584 0.059 0.000 1.074 103 A CA -1.252 50.814 52.037 0.050 0.000 0.774 103 A CB -0.454 18.571 19.000 0.042 0.000 1.015 103 A HN 0.174 nan 8.150 nan 0.000 0.498 104 P HA 0.105 nan 4.420 nan 0.000 0.260 104 P C 1.163 178.495 177.300 0.055 0.000 1.172 104 P CA 2.069 65.196 63.100 0.045 0.000 0.760 104 P CB 0.259 31.977 31.700 0.029 0.000 0.773 105 G N 2.076 110.920 108.800 0.073 0.000 2.249 105 G HA2 -0.367 3.594 3.960 0.000 0.000 0.269 105 G HA3 -0.367 3.594 3.960 0.000 0.000 0.269 105 G C 1.183 176.148 174.900 0.108 0.000 0.979 105 G CA 0.509 45.659 45.100 0.085 0.000 0.644 105 G HN 0.432 nan 8.290 nan 0.000 0.546 106 V N -0.126 119.856 119.914 0.113 0.000 2.237 106 V HA -0.067 4.053 4.120 0.000 0.000 0.245 106 V C 2.181 178.392 176.094 0.195 0.000 1.046 106 V CA 2.707 65.088 62.300 0.135 0.000 1.007 106 V CB -0.595 31.294 31.823 0.109 0.000 0.638 106 V HN 0.518 nan 8.190 nan 0.000 0.445 107 F N 1.031 121.039 119.950 0.096 0.000 2.206 107 F HA 0.039 4.566 4.527 0.000 0.000 0.298 107 F C 2.200 178.067 175.800 0.112 0.000 1.090 107 F CA 1.251 59.309 58.000 0.098 0.000 1.323 107 F CB -0.391 38.645 39.000 0.061 0.000 1.028 107 F HN 0.066 nan 8.300 nan 0.000 0.492 108 A N 0.311 123.179 122.820 0.080 0.000 2.019 108 A HA 0.001 4.321 4.320 0.000 0.000 0.219 108 A C 2.250 179.814 177.584 -0.033 0.000 1.164 108 A CA 1.474 53.526 52.037 0.025 0.000 0.644 108 A CB -1.326 17.769 19.000 0.159 0.000 0.805 108 A HN 0.483 nan 8.150 nan 0.000 0.449 109 A N -1.036 121.789 122.820 0.008 0.000 2.072 109 A HA 0.474 4.794 4.320 0.000 0.000 0.216 109 A C 2.203 179.748 177.584 -0.065 0.000 1.156 109 A CA 1.346 53.419 52.037 0.060 0.000 0.701 109 A CB -0.401 18.716 19.000 0.194 0.000 0.816 109 A HN 0.819 nan 8.150 nan 0.000 0.458 110 A N -1.578 121.128 122.820 -0.189 0.000 1.924 110 A HA 0.048 4.368 4.320 0.000 0.000 0.211 110 A C 1.973 179.336 177.584 -0.369 0.000 1.198 110 A CA 0.657 52.432 52.037 -0.437 0.000 0.657 110 A CB -0.866 17.919 19.000 -0.357 0.000 0.852 110 A HN 0.748 nan 8.150 nan 0.000 0.454 111 W N 1.737 122.644 121.300 -0.655 0.000 2.308 111 W HA -0.224 4.436 4.660 0.000 0.000 0.301 111 W C 1.907 178.171 176.519 -0.425 0.000 1.220 111 W CA 2.230 59.187 57.345 -0.647 0.000 1.240 111 W CB 0.018 28.916 29.460 -0.937 0.000 1.142 111 W HN 0.366 nan 8.180 nan 0.000 0.521 112 K N 0.598 120.884 120.400 -0.189 0.000 2.209 112 K HA -0.188 4.132 4.320 0.000 0.000 0.204 112 K C 1.560 177.995 176.600 -0.275 0.000 1.048 112 K CA 1.008 57.186 56.287 -0.181 0.000 0.940 112 K CB -0.156 32.303 32.500 -0.068 0.000 0.729 112 K HN 0.088 nan 8.250 nan 0.000 0.451 113 R N 0.421 120.709 120.500 -0.354 0.000 2.362 113 R HA 0.103 4.443 4.340 0.000 0.000 0.227 113 R C 0.126 176.120 176.300 -0.511 0.000 0.905 113 R CA -0.209 55.656 56.100 -0.391 0.000 1.067 113 R CB -0.163 29.890 30.300 -0.412 0.000 1.078 113 R HN 0.055 nan 8.270 nan 0.000 0.516 114 L N 3.707 124.584 121.223 -0.577 0.000 2.325 114 L HA 0.296 4.636 4.340 0.000 0.000 0.284 114 L C -2.344 174.186 176.870 -0.566 0.000 1.089 114 L CA -2.189 52.272 54.840 -0.632 0.000 0.836 114 L CB 0.640 42.231 42.059 -0.780 0.000 1.184 114 L HN -0.156 nan 8.230 nan 0.000 0.444 115 P HA -0.039 nan 4.420 nan 0.000 0.266 115 P C -0.497 176.609 177.300 -0.323 0.000 1.193 115 P CA -0.124 62.785 63.100 -0.318 0.000 0.770 115 P CB 0.337 31.887 31.700 -0.250 0.000 0.836 116 V N 2.498 122.264 119.914 -0.247 0.000 2.763 116 V HA 0.211 4.331 4.120 0.000 0.000 0.306 116 V C 1.777 177.782 176.094 -0.149 0.000 1.059 116 V CA 1.978 64.162 62.300 -0.193 0.000 1.138 116 V CB -0.274 31.477 31.823 -0.120 0.000 0.940 116 V HN 1.041 nan 8.190 nan 0.000 0.489 117 G N 3.294 112.022 108.800 -0.120 0.000 2.267 117 G HA2 -0.184 3.776 3.960 0.000 0.000 0.257 117 G HA3 -0.184 3.776 3.960 0.000 0.000 0.257 117 G C 0.657 175.494 174.900 -0.106 0.000 0.998 117 G CA 0.207 45.255 45.100 -0.086 0.000 0.620 117 G HN 1.410 nan 8.290 nan 0.000 0.529 118 G N -0.292 108.403 108.800 -0.175 0.000 2.667 118 G HA2 0.548 4.508 3.960 0.000 0.000 0.250 118 G HA3 0.548 4.508 3.960 0.000 0.000 0.250 118 G C 0.097 174.893 174.900 -0.172 0.000 1.212 118 G CA -0.078 44.904 45.100 -0.197 0.000 0.874 118 G HN 0.652 nan 8.290 nan 0.000 0.561 119 R N -1.022 119.388 120.500 -0.151 0.000 2.750 119 R HA 0.658 4.998 4.340 0.000 0.000 0.281 119 R C -1.161 175.068 176.300 -0.119 0.000 0.972 119 R CA -0.788 55.249 56.100 -0.104 0.000 0.912 119 R CB 2.352 32.629 30.300 -0.038 0.000 1.187 119 R HN 0.434 nan 8.270 nan 0.000 0.464 120 L N 1.179 122.326 121.223 -0.127 0.000 2.409 120 L HA 0.723 5.063 4.340 0.000 0.000 0.262 120 L C -1.574 175.144 176.870 -0.253 0.000 0.992 120 L CA -0.894 53.857 54.840 -0.149 0.000 0.817 120 L CB 2.442 44.462 42.059 -0.066 0.000 1.350 120 L HN 0.389 nan 8.230 nan 0.000 0.411 121 V N 2.775 122.584 119.914 -0.176 0.000 2.841 121 V HA 0.916 5.036 4.120 0.000 0.000 0.310 121 V C -0.741 175.205 176.094 -0.246 0.000 1.090 121 V CA -0.278 61.916 62.300 -0.178 0.000 0.930 121 V CB 1.769 33.602 31.823 0.017 0.000 1.014 121 V HN 0.882 nan 8.190 nan 0.000 0.425 122 A N 3.181 125.895 122.820 -0.177 0.000 2.497 122 A HA 0.734 5.054 4.320 0.000 0.000 0.280 122 A C -0.729 176.826 177.584 -0.049 0.000 1.065 122 A CA -0.601 51.337 52.037 -0.165 0.000 0.781 122 A CB 0.868 19.877 19.000 0.015 0.000 1.289 122 A HN 0.716 nan 8.150 nan 0.000 0.415 123 N N 0.678 119.323 118.700 -0.091 0.000 2.381 123 N HA 0.739 5.479 4.740 0.000 0.000 0.254 123 N C -0.141 175.396 175.510 0.045 0.000 1.264 123 N CA 0.661 53.741 53.050 0.049 0.000 0.942 123 N CB 1.223 39.794 38.487 0.138 0.000 1.190 123 N HN 1.093 nan 8.380 nan 0.000 0.495 124 A N -0.274 122.595 122.820 0.081 0.000 2.485 124 A HA 0.422 4.742 4.320 0.000 0.000 0.285 124 A C -0.771 176.861 177.584 0.079 0.000 1.045 124 A CA -0.534 51.533 52.037 0.049 0.000 0.792 124 A CB 0.754 19.747 19.000 -0.012 0.000 1.307 124 A HN 0.427 nan 8.150 nan 0.000 0.406 125 V N 3.064 123.016 119.914 0.064 0.000 2.991 125 V HA 0.449 4.569 4.120 0.000 0.000 0.355 125 V C 0.172 176.290 176.094 0.041 0.000 1.384 125 V CA 1.242 63.587 62.300 0.075 0.000 1.171 125 V CB -0.073 31.808 31.823 0.097 0.000 1.190 125 V HN 1.431 nan 8.190 nan 0.000 0.540 126 T N -4.227 110.331 114.554 0.007 0.000 2.864 126 T HA 0.422 4.772 4.350 0.000 0.000 0.299 126 T C 0.683 175.355 174.700 -0.047 0.000 1.166 126 T CA 0.117 62.212 62.100 -0.009 0.000 1.007 126 T CB 1.655 70.522 68.868 -0.000 0.000 1.219 126 T HN -0.250 nan 8.240 nan 0.000 0.506 127 V N 1.282 121.171 119.914 -0.041 0.000 2.515 127 V HA -0.096 4.024 4.120 0.000 0.000 0.250 127 V C 2.497 178.561 176.094 -0.050 0.000 1.058 127 V CA 2.183 64.450 62.300 -0.055 0.000 1.064 127 V CB -1.097 30.705 31.823 -0.035 0.000 0.675 127 V HN 0.924 nan 8.190 nan 0.000 0.461 128 E N 0.089 120.267 120.200 -0.037 0.000 2.031 128 E HA -0.175 4.175 4.350 0.000 0.000 0.193 128 E C 2.439 179.009 176.600 -0.048 0.000 0.994 128 E CA 1.631 58.011 56.400 -0.034 0.000 0.800 128 E CB -0.627 29.061 29.700 -0.021 0.000 0.752 128 E HN 0.394 nan 8.360 nan 0.000 0.447 129 S N 0.156 115.828 115.700 -0.047 0.000 2.353 129 S HA -0.253 4.217 4.470 0.000 0.000 0.222 129 S C 1.964 176.498 174.600 -0.110 0.000 1.035 129 S CA 1.490 59.653 58.200 -0.061 0.000 1.025 129 S CB -0.258 62.923 63.200 -0.032 0.000 0.902 129 S HN 0.318 nan 8.310 nan 0.000 0.440 130 E N 0.824 120.933 120.200 -0.150 0.000 2.031 130 E HA -0.133 4.217 4.350 0.000 0.000 0.193 130 E C 1.031 177.555 176.600 -0.127 0.000 0.994 130 E CA 0.703 56.950 56.400 -0.255 0.000 0.800 130 E CB -0.092 29.320 29.700 -0.479 0.000 0.752 130 E HN 0.552 nan 8.360 nan 0.000 0.447 134 W N 1.624 122.722 121.300 -0.336 0.000 2.354 134 W HA -0.147 4.513 4.660 0.000 0.000 0.315 134 W C 2.551 178.855 176.519 -0.359 0.000 1.206 134 W CA 1.850 59.005 57.345 -0.317 0.000 1.290 134 W CB 0.010 29.340 29.460 -0.218 0.000 1.152 134 W HN 0.236 nan 8.180 nan 0.000 0.489 135 A N -0.094 122.700 122.820 -0.043 0.000 1.978 135 A HA -0.183 4.137 4.320 0.000 0.000 0.220 135 A C 1.836 179.249 177.584 -0.285 0.000 1.170 135 A CA 1.532 53.486 52.037 -0.137 0.000 0.636 135 A CB -0.952 17.968 19.000 -0.134 0.000 0.810 135 A HN 0.359 nan 8.150 nan 0.000 0.448 136 L N -1.472 119.467 121.223 -0.474 0.000 2.179 136 L HA -0.034 4.306 4.340 0.000 0.000 0.208 136 L C 2.645 179.105 176.870 -0.683 0.000 1.096 136 L CA 1.251 55.710 54.840 -0.635 0.000 0.779 136 L CB -0.431 40.998 42.059 -1.050 0.000 0.922 136 L HN 0.410 nan 8.230 nan 0.000 0.443 137 R N 0.741 120.794 120.500 -0.745 0.000 2.075 137 R HA -0.157 4.183 4.340 0.000 0.000 0.232 137 R C 2.375 178.581 176.300 -0.156 0.000 1.126 137 R CA 1.282 57.081 56.100 -0.502 0.000 0.963 137 R CB -0.003 30.007 30.300 -0.483 0.000 0.858 137 R HN 0.189 nan 8.270 nan 0.000 0.435 138 K N 0.378 120.707 120.400 -0.118 0.000 2.057 138 K HA -0.203 4.117 4.320 0.000 0.000 0.206 138 K C 2.103 178.601 176.600 -0.171 0.000 1.050 138 K CA 1.623 57.858 56.287 -0.087 0.000 0.935 138 K CB -0.005 32.444 32.500 -0.086 0.000 0.715 138 K HN 0.237 nan 8.250 nan 0.000 0.439 139 Q N -1.150 118.445 119.800 -0.341 0.000 2.084 139 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 139 Q C 1.078 176.696 176.000 -0.637 0.000 0.978 139 Q CA 1.861 57.288 55.803 -0.627 0.000 0.844 139 Q CB 0.146 28.259 28.738 -1.041 0.000 0.898 139 Q HN 0.237 nan 8.270 nan 0.000 0.426 140 F N -2.206 117.738 119.950 -0.009 0.000 2.789 140 F HA 0.380 4.907 4.527 0.000 0.000 0.320 140 F C 1.043 177.006 175.800 0.272 0.000 1.079 140 F CA 0.501 58.601 58.000 0.167 0.000 1.205 140 F CB 0.771 39.830 39.000 0.097 0.000 1.046 140 F HN 0.170 nan 8.300 nan 0.000 0.586 141 G N 0.220 109.212 108.800 0.320 0.000 2.545 141 G HA2 0.364 4.324 3.960 0.000 0.000 0.216 141 G HA3 0.364 4.324 3.960 0.000 0.000 0.216 141 G C 0.249 175.458 174.900 0.514 0.000 1.314 141 G CA -0.376 44.914 45.100 0.316 0.000 0.906 141 G HN 1.292 nan 8.290 nan 0.000 0.563 142 G N -2.936 106.111 108.800 0.412 0.000 2.760 142 G HA2 0.445 4.405 3.960 0.000 0.000 0.246 142 G HA3 0.445 4.405 3.960 0.000 0.000 0.246 142 G C -0.114 175.018 174.900 0.387 0.000 1.359 142 G CA 0.516 45.877 45.100 0.434 0.000 0.861 142 G HN 2.242 nan 8.290 nan 0.000 0.541 143 T N 0.871 115.614 114.554 0.316 0.000 2.888 143 T HA 0.691 5.041 4.350 0.000 0.000 0.284 143 T C 0.312 175.146 174.700 0.225 0.000 1.017 143 T CA -0.579 61.646 62.100 0.207 0.000 1.022 143 T CB 1.484 70.426 68.868 0.124 0.000 1.013 143 T HN 0.647 nan 8.240 nan 0.000 0.465 144 I N 1.748 122.344 120.570 0.044 0.000 2.562 144 I HA 0.657 4.827 4.170 0.000 0.000 0.301 144 I C 0.193 176.248 176.117 -0.104 0.000 1.003 144 I CA -0.700 60.550 61.300 -0.082 0.000 1.127 144 I CB 1.795 39.578 38.000 -0.361 0.000 1.304 144 I HN 0.610 nan 8.210 nan 0.000 0.446 145 S N 2.322 117.895 115.700 -0.212 0.000 2.638 145 S HA 0.764 5.234 4.470 0.000 0.000 0.274 145 S C -0.812 173.360 174.600 -0.714 0.000 1.157 145 S CA -0.707 57.265 58.200 -0.380 0.000 0.826 145 S CB 2.404 65.377 63.200 -0.379 0.000 1.139 145 S HN 0.715 nan 8.310 nan 0.000 0.474 146 S N 0.584 115.782 115.700 -0.836 0.000 2.549 146 S HA 0.848 5.318 4.470 0.000 0.000 0.280 146 S C -1.679 172.425 174.600 -0.827 0.000 1.109 146 S CA -0.808 56.805 58.200 -0.979 0.000 0.905 146 S CB 0.770 63.456 63.200 -0.856 0.000 1.081 146 S HN 0.441 nan 8.310 nan 0.000 0.477 147 F N 0.508 120.392 119.950 -0.110 0.000 2.507 147 F HA 0.759 5.286 4.527 0.000 0.000 0.328 147 F C 0.168 175.944 175.800 -0.040 0.000 1.136 147 F CA -1.104 56.862 58.000 -0.056 0.000 0.930 147 F CB 1.693 40.681 39.000 -0.020 0.000 1.166 147 F HN 0.871 nan 8.300 nan 0.000 0.436 148 A N 4.934 127.818 122.820 0.107 0.000 2.291 148 A HA 0.872 5.192 4.320 0.000 0.000 0.311 148 A C -0.815 176.781 177.584 0.020 0.000 1.224 148 A CA -0.475 51.596 52.037 0.057 0.000 0.821 148 A CB 0.246 19.260 19.000 0.024 0.000 1.172 148 A HN 0.714 nan 8.150 nan 0.000 0.494 149 I N 1.459 122.038 120.570 0.015 0.000 2.530 149 I HA 0.478 4.648 4.170 0.000 0.000 0.297 149 I C 0.121 176.186 176.117 -0.087 0.000 1.011 149 I CA -0.190 61.057 61.300 -0.089 0.000 1.107 149 I CB 2.505 40.427 38.000 -0.130 0.000 1.285 149 I HN 0.508 nan 8.210 nan 0.000 0.436 150 S N 3.565 119.152 115.700 -0.188 0.000 2.536 150 S HA 0.610 5.080 4.470 0.000 0.000 0.298 150 S C -0.879 173.569 174.600 -0.254 0.000 1.083 150 S CA -0.824 57.318 58.200 -0.098 0.000 0.995 150 S CB 1.298 64.479 63.200 -0.031 0.000 1.058 150 S HN 0.484 nan 8.310 nan 0.000 0.488 151 H N 0.577 119.688 119.070 0.070 0.000 2.771 151 H HA 0.355 4.911 4.556 0.000 0.000 0.367 151 H C -0.556 174.840 175.328 0.113 0.000 1.172 151 H CA -0.863 55.243 56.048 0.096 0.000 1.186 151 H CB 1.133 30.966 29.762 0.118 0.000 1.790 151 H HN 0.598 nan 8.280 nan 0.000 0.556 152 E N 1.351 121.686 120.200 0.225 0.000 2.414 152 E HA -0.005 4.345 4.350 0.000 0.000 0.263 152 E C -0.294 176.441 176.600 0.226 0.000 1.000 152 E CA 0.542 57.045 56.400 0.172 0.000 0.914 152 E CB 0.643 30.409 29.700 0.109 0.000 0.948 152 E HN 0.342 nan 8.360 nan 0.000 0.444 153 H N 2.054 121.172 119.070 0.078 0.000 3.177 153 H HA 0.126 4.682 4.556 0.000 0.000 0.314 153 H C -1.076 174.294 175.328 0.070 0.000 1.059 153 H CA -0.445 55.645 56.048 0.070 0.000 1.515 153 H CB 1.028 30.832 29.762 0.069 0.000 1.672 153 H HN 0.352 nan 8.280 nan 0.000 0.514 154 T N 4.440 118.973 114.554 -0.035 0.000 2.855 154 T HA 0.086 4.436 4.350 0.000 0.000 0.290 154 T C 0.712 175.433 174.700 0.035 0.000 0.941 154 T CA -0.304 61.811 62.100 0.026 0.000 1.030 154 T CB 0.149 69.017 68.868 0.000 0.000 0.935 154 T HN 0.224 nan 8.240 nan 0.000 0.564 155 V N 4.981 124.963 119.914 0.113 0.000 2.276 155 V HA 0.467 4.587 4.120 0.000 0.000 0.249 155 V C 1.383 177.510 176.094 0.055 0.000 1.160 155 V CA 0.732 63.093 62.300 0.101 0.000 1.042 155 V CB -0.852 31.059 31.823 0.146 0.000 1.224 155 V HN 1.205 nan 8.190 nan 0.000 0.496 156 G N 4.977 113.780 108.800 0.005 0.000 2.588 156 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 156 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 156 G C 0.987 175.868 174.900 -0.033 0.000 1.211 156 G CA 0.378 45.449 45.100 -0.048 0.000 0.958 156 G HN 1.000 nan 8.290 nan 0.000 0.543 157 S N 0.370 116.012 115.700 -0.097 0.000 2.575 157 S HA 0.554 5.024 4.470 0.000 0.000 0.215 157 S C 0.360 175.106 174.600 0.243 0.000 0.966 157 S CA 0.323 58.523 58.200 -0.001 0.000 0.911 157 S CB 0.299 63.449 63.200 -0.083 0.000 0.780 157 S HN 0.459 nan 8.310 nan 0.000 0.514 158 F N 2.122 122.081 119.950 0.015 0.000 2.458 158 F HA 0.586 5.114 4.527 0.000 0.000 0.330 158 F C 0.270 176.087 175.800 0.028 0.000 1.082 158 F CA -2.791 55.222 58.000 0.021 0.000 0.995 158 F CB 0.912 39.927 39.000 0.025 0.000 1.170 158 F HN -0.018 nan 8.300 nan 0.000 0.478 159 I N 1.650 122.326 120.570 0.176 0.000 2.441 159 I HA 0.448 4.618 4.170 0.000 0.000 0.295 159 I C 0.194 176.358 176.117 0.079 0.000 0.994 159 I CA -0.436 60.930 61.300 0.110 0.000 1.144 159 I CB 1.531 39.573 38.000 0.069 0.000 1.314 159 I HN 0.598 nan 8.210 nan 0.000 0.445 163 P HA 0.246 nan 4.420 nan 0.000 0.285 163 P C -0.555 176.799 177.300 0.091 0.000 1.259 163 P CA -0.368 62.773 63.100 0.069 0.000 0.794 163 P CB 1.601 33.324 31.700 0.038 0.000 0.940 164 A N 3.854 126.762 122.820 0.146 0.000 2.260 164 A HA 0.372 4.692 4.320 0.000 0.000 0.278 164 A C 0.068 177.711 177.584 0.098 0.000 1.269 164 A CA -0.503 51.616 52.037 0.136 0.000 0.824 164 A CB -0.360 18.767 19.000 0.212 0.000 1.238 164 A HN 0.527 nan 8.150 nan 0.000 0.507 165 L N 1.177 122.456 121.223 0.095 0.000 2.380 165 L HA 0.297 4.637 4.340 0.000 0.000 0.273 165 L C -1.759 175.177 176.870 0.110 0.000 1.138 165 L CA -1.478 53.415 54.840 0.089 0.000 0.832 165 L CB 0.542 42.649 42.059 0.079 0.000 1.124 165 L HN 0.517 nan 8.230 nan 0.000 0.454 166 P HA 0.126 nan 4.420 nan 0.000 0.282 166 P C -0.789 176.603 177.300 0.153 0.000 1.274 166 P CA -0.224 62.945 63.100 0.114 0.000 0.770 166 P CB 1.205 32.971 31.700 0.110 0.000 0.867 167 V N 5.289 125.287 119.914 0.140 0.000 2.348 167 V HA 0.144 4.264 4.120 0.000 0.000 0.270 167 V C 0.472 176.568 176.094 0.003 0.000 1.037 167 V CA -0.415 61.983 62.300 0.163 0.000 0.872 167 V CB -0.144 31.834 31.823 0.258 0.000 1.002 167 V HN 0.569 nan 8.190 nan 0.000 0.464 168 H N 3.066 122.083 119.070 -0.089 0.000 2.547 168 H HA 0.574 5.130 4.556 0.000 0.000 0.362 168 H C 0.115 175.354 175.328 -0.147 0.000 1.181 168 H CA 0.042 55.969 56.048 -0.201 0.000 1.376 168 H CB 0.825 30.491 29.762 -0.160 0.000 1.488 168 H HN 0.677 nan 8.280 nan 0.000 0.583 169 Q N 2.268 122.003 119.800 -0.109 0.000 2.268 169 Q HA 0.200 4.540 4.340 0.000 0.000 0.266 169 Q C -1.866 174.179 176.000 0.075 0.000 1.006 169 Q CA -0.956 54.868 55.803 0.036 0.000 0.824 169 Q CB 1.617 30.464 28.738 0.182 0.000 1.306 169 Q HN 0.674 nan 8.270 nan 0.000 0.424 170 W N 4.075 125.311 121.300 -0.107 0.000 2.433 170 W HA 0.585 5.245 4.660 0.000 0.000 0.315 170 W C -1.368 175.128 176.519 -0.038 0.000 1.087 170 W CA -0.371 56.896 57.345 -0.129 0.000 1.205 170 W CB 1.712 31.051 29.460 -0.201 0.000 1.288 170 W HN 0.517 nan 8.180 nan 0.000 0.504 171 T N 6.049 120.481 114.554 -0.204 0.000 2.815 171 T HA 0.462 4.812 4.350 0.000 0.000 0.289 171 T C -1.289 173.195 174.700 -0.359 0.000 1.000 171 T CA -0.543 61.366 62.100 -0.319 0.000 0.958 171 T CB 1.254 70.097 68.868 -0.042 0.000 0.944 171 T HN 0.328 nan 8.240 nan 0.000 0.442 172 V N 4.958 124.569 119.914 -0.505 0.000 2.525 172 V HA 0.535 4.655 4.120 0.000 0.000 0.299 172 V C -0.607 175.454 176.094 -0.055 0.000 1.034 172 V CA -0.654 61.545 62.300 -0.169 0.000 0.863 172 V CB 1.637 33.395 31.823 -0.108 0.000 0.999 172 V HN 0.733 nan 8.190 nan 0.000 0.423 173 V N 7.140 127.070 119.914 0.027 0.000 2.455 173 V HA 0.320 4.440 4.120 0.000 0.000 0.273 173 V C 0.465 176.600 176.094 0.067 0.000 1.045 173 V CA -0.353 61.961 62.300 0.023 0.000 0.976 173 V CB 1.083 32.924 31.823 0.030 0.000 0.993 173 V HN 0.936 nan 8.190 nan 0.000 0.475 174 K N 3.682 124.077 120.400 -0.008 0.000 2.202 174 K HA 0.685 5.005 4.320 0.000 0.000 0.264 174 K C -0.159 176.443 176.600 0.003 0.000 1.010 174 K CA 0.120 56.394 56.287 -0.022 0.000 0.940 174 K CB 1.016 33.288 32.500 -0.380 0.000 0.983 174 K HN 0.907 nan 8.250 nan 0.000 0.475 175 A N 0.000 122.867 122.820 0.078 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.081 52.037 0.073 0.000 0.836 175 A CB 0.000 19.057 19.000 0.095 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486