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 2z0p_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIXX XXXXXXEMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.631 177.584 0.078 0.000 1.274 2 A CA 0.000 52.109 52.037 0.120 0.000 0.836 2 A CB 0.000 19.116 19.000 0.194 0.000 0.831 3 A N -0.308 122.545 122.820 0.055 0.000 2.445 3 A HA 0.529 4.849 4.320 0.000 0.000 0.242 3 A C 0.051 177.654 177.584 0.032 0.000 1.075 3 A CA 0.097 52.155 52.037 0.034 0.000 0.777 3 A CB -0.136 18.875 19.000 0.018 0.000 1.013 3 A HN 1.623 nan 8.150 nan 0.000 0.493 4 V N 4.872 124.803 119.914 0.029 0.000 2.356 4 V HA 0.033 4.153 4.120 0.000 0.000 0.258 4 V C 1.409 177.498 176.094 -0.007 0.000 1.065 4 V CA 0.125 62.443 62.300 0.031 0.000 0.935 4 V CB -0.280 31.572 31.823 0.049 0.000 1.061 4 V HN 0.849 nan 8.190 nan 0.000 0.484 5 I N 4.116 124.663 120.570 -0.039 0.000 2.091 5 I HA -0.158 4.012 4.170 0.000 0.000 0.239 5 I C 0.702 176.728 176.117 -0.152 0.000 1.061 5 I CA 1.838 63.077 61.300 -0.101 0.000 1.317 5 I CB 0.047 37.960 38.000 -0.146 0.000 1.031 5 I HN 0.402 nan 8.210 nan 0.000 0.401 6 L N -0.710 120.388 121.223 -0.208 0.000 2.415 6 L HA 0.488 4.828 4.340 0.000 0.000 0.256 6 L C -0.723 176.205 176.870 0.097 0.000 1.010 6 L CA -0.620 54.077 54.840 -0.239 0.000 0.826 6 L CB 2.550 44.069 42.059 -0.900 0.000 1.405 6 L HN 0.005 nan 8.230 nan 0.000 0.410 7 E N 1.004 121.383 120.200 0.298 0.000 2.287 7 E HA 0.640 4.990 4.350 0.000 0.000 0.274 7 E C -1.898 174.910 176.600 0.346 0.000 0.896 7 E CA -0.218 56.417 56.400 0.392 0.000 0.788 7 E CB 2.094 31.912 29.700 0.196 0.000 1.244 7 E HN 0.621 nan 8.360 nan 0.000 0.408 8 S N 3.029 118.878 115.700 0.248 0.000 2.625 8 S HA 0.518 4.988 4.470 0.000 0.000 0.271 8 S C -0.885 173.481 174.600 -0.390 0.000 1.161 8 S CA -0.725 57.366 58.200 -0.181 0.000 0.820 8 S CB 0.990 63.865 63.200 -0.542 0.000 1.137 8 S HN 0.498 nan 8.310 nan 0.000 0.470 9 I N 2.347 122.678 120.570 -0.399 0.000 2.312 9 I HA 0.470 4.640 4.170 0.000 0.000 0.290 9 I C -1.319 174.711 176.117 -0.144 0.000 1.008 9 I CA -0.143 61.044 61.300 -0.188 0.000 1.226 9 I CB 0.483 38.433 38.000 -0.083 0.000 1.371 9 I HN 0.387 nan 8.210 nan 0.000 0.468 10 F N 5.643 125.649 119.950 0.093 0.000 2.618 10 F HA 0.532 5.059 4.527 0.000 0.000 0.332 10 F C -0.304 175.222 175.800 -0.457 0.000 1.061 10 F CA -1.120 56.809 58.000 -0.118 0.000 0.974 10 F CB 1.251 40.028 39.000 -0.372 0.000 1.310 10 F HN 0.135 nan 8.300 nan 0.000 0.491 11 L N 2.168 123.139 121.223 -0.419 0.000 2.289 11 L HA 0.462 4.802 4.340 0.000 0.000 0.285 11 L C -0.474 176.432 176.870 0.059 0.000 1.049 11 L CA -0.278 54.316 54.840 -0.410 0.000 0.804 11 L CB 0.797 42.539 42.059 -0.529 0.000 1.195 11 L HN 0.552 nan 8.230 nan 0.000 0.428 12 K N 5.008 125.455 120.400 0.078 0.000 2.259 12 K HA 0.473 4.793 4.320 0.000 0.000 0.252 12 K C -0.798 175.793 176.600 -0.015 0.000 0.936 12 K CA -0.846 55.493 56.287 0.087 0.000 0.810 12 K CB 1.440 33.947 32.500 0.011 0.000 1.143 12 K HN 0.688 nan 8.250 nan 0.000 0.427 13 R N 1.603 122.069 120.500 -0.056 0.000 2.457 13 R HA 0.165 4.505 4.340 0.000 0.000 0.284 13 R C -0.464 175.678 176.300 -0.262 0.000 1.024 13 R CA -0.283 55.521 56.100 -0.493 0.000 1.025 13 R CB 1.480 31.576 30.300 -0.339 0.000 1.063 13 R HN 0.616 nan 8.270 nan 0.000 0.493 14 S N 1.339 116.849 115.700 -0.317 0.000 2.549 14 S HA -0.018 4.452 4.470 0.000 0.000 0.286 14 S C 0.942 175.507 174.600 -0.058 0.000 1.314 14 S CA -0.032 58.086 58.200 -0.136 0.000 1.062 14 S CB 0.925 64.054 63.200 -0.118 0.000 0.865 14 S HN 0.634 nan 8.310 nan 0.000 0.498 15 Q N 2.053 121.843 119.800 -0.017 0.000 2.311 15 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 15 Q C -0.004 175.970 176.000 -0.043 0.000 0.954 15 Q CA 0.323 56.120 55.803 -0.008 0.000 0.885 15 Q CB 0.003 28.762 28.738 0.036 0.000 0.963 15 Q HN 0.761 nan 8.270 nan 0.000 0.471 16 Q N -0.163 119.622 119.800 -0.025 0.000 2.463 16 Q HA -0.247 4.093 4.340 0.000 0.000 0.299 16 Q C 0.310 176.277 176.000 -0.054 0.000 1.353 16 Q CA 0.398 56.186 55.803 -0.026 0.000 0.828 16 Q CB -0.874 27.861 28.738 -0.005 0.000 1.157 16 Q HN 0.343 nan 8.270 nan 0.000 0.436 17 K N 0.456 120.832 120.400 -0.040 0.000 2.148 17 K HA -0.044 4.276 4.320 0.000 0.000 0.204 17 K C 0.285 176.860 176.600 -0.041 0.000 1.050 17 K CA 0.948 57.204 56.287 -0.053 0.000 0.942 17 K CB 0.144 32.629 32.500 -0.025 0.000 0.724 17 K HN 0.154 nan 8.250 nan 0.000 0.446 18 K N 1.053 121.440 120.400 -0.022 0.000 2.464 18 K HA 0.176 4.496 4.320 0.000 0.000 0.252 18 K C -0.080 176.517 176.600 -0.005 0.000 1.000 18 K CA -0.247 56.032 56.287 -0.014 0.000 0.951 18 K CB 1.585 34.080 32.500 -0.008 0.000 1.183 18 K HN -0.063 nan 8.250 nan 0.000 0.445 19 K N -0.162 120.237 120.400 -0.002 0.000 2.384 19 K HA -0.395 3.925 4.320 0.000 0.000 0.197 19 K C 2.006 178.617 176.600 0.017 0.000 0.769 19 K CA 2.918 59.211 56.287 0.011 0.000 1.051 19 K CB -1.072 31.433 32.500 0.010 0.000 1.156 19 K HN 0.766 nan 8.250 nan 0.000 0.594 20 T N 0.121 114.681 114.554 0.011 0.000 2.881 20 T HA -0.072 4.278 4.350 0.000 0.000 0.270 20 T C 0.824 175.531 174.700 0.010 0.000 1.068 20 T CA 1.057 63.163 62.100 0.011 0.000 1.131 20 T CB -0.279 68.593 68.868 0.007 0.000 0.871 20 T HN 0.233 nan 8.240 nan 0.000 0.479 21 S N 3.821 119.527 115.700 0.008 0.000 2.599 21 S HA 0.149 4.619 4.470 0.000 0.000 0.303 21 S C -2.281 172.323 174.600 0.007 0.000 1.267 21 S CA -0.653 57.550 58.200 0.006 0.000 1.055 21 S CB 0.324 63.526 63.200 0.003 0.000 0.790 21 S HN 0.466 nan 8.310 nan 0.000 0.500 22 P HA 0.160 nan 4.420 nan 0.000 0.271 22 P C -0.322 176.968 177.300 -0.017 0.000 1.216 22 P CA -0.570 62.530 63.100 -0.001 0.000 0.776 22 P CB 0.420 32.121 31.700 0.001 0.000 0.881 23 L N 3.771 124.985 121.223 -0.015 0.000 2.480 23 L HA 0.181 4.521 4.340 0.000 0.000 0.243 23 L C 0.227 177.031 176.870 -0.110 0.000 1.315 23 L CA -0.132 54.674 54.840 -0.056 0.000 1.231 23 L CB -1.545 40.507 42.059 -0.011 0.000 1.444 23 L HN 0.310 nan 8.230 nan 0.000 0.409 24 N N 0.452 119.076 118.700 -0.126 0.000 2.485 24 N HA 0.375 5.115 4.740 0.000 0.000 0.280 24 N C -1.056 174.296 175.510 -0.263 0.000 1.205 24 N CA -0.509 52.499 53.050 -0.070 0.000 0.959 24 N CB 0.686 39.178 38.487 0.009 0.000 1.206 24 N HN 0.022 nan 8.380 nan 0.000 0.545 25 F N -0.532 119.369 119.950 -0.082 0.000 2.458 25 F HA 0.494 5.021 4.527 0.000 0.000 0.336 25 F C 0.542 176.289 175.800 -0.090 0.000 1.114 25 F CA -0.589 57.343 58.000 -0.113 0.000 0.987 25 F CB 1.668 40.540 39.000 -0.213 0.000 1.130 25 F HN 0.080 nan 8.300 nan 0.000 0.458 26 K N 2.283 122.714 120.400 0.052 0.000 2.435 26 K HA 0.418 4.738 4.320 0.000 0.000 0.251 26 K C -0.867 175.733 176.600 -0.001 0.000 0.954 26 K CA -0.980 55.326 56.287 0.030 0.000 0.820 26 K CB 2.733 35.254 32.500 0.035 0.000 1.292 26 K HN 0.558 nan 8.250 nan 0.000 0.436 27 K N 2.582 122.979 120.400 -0.005 0.000 2.234 27 K HA 0.344 4.664 4.320 0.000 0.000 0.282 27 K C -0.071 176.581 176.600 0.087 0.000 1.039 27 K CA -0.581 55.687 56.287 -0.032 0.000 0.928 27 K CB 0.914 33.410 32.500 -0.007 0.000 1.039 27 K HN 0.255 nan 8.250 nan 0.000 0.470 28 R N 1.898 122.483 120.500 0.143 0.000 2.808 28 R HA 0.354 4.694 4.340 0.000 0.000 0.272 28 R C -1.166 175.278 176.300 0.239 0.000 0.995 28 R CA -1.252 54.964 56.100 0.193 0.000 0.917 28 R CB 1.086 31.450 30.300 0.107 0.000 1.217 28 R HN 0.373 nan 8.270 nan 0.000 0.471 29 L N 1.962 123.321 121.223 0.227 0.000 2.278 29 L HA 0.431 4.771 4.340 0.000 0.000 0.287 29 L C -1.137 175.895 176.870 0.269 0.000 1.072 29 L CA 0.081 55.050 54.840 0.215 0.000 0.819 29 L CB -0.010 42.199 42.059 0.250 0.000 1.176 29 L HN 0.360 nan 8.230 nan 0.000 0.435 30 F N 5.552 125.599 119.950 0.162 0.000 2.421 30 F HA 0.568 5.095 4.527 0.000 0.000 0.337 30 F C -0.158 175.924 175.800 0.471 0.000 1.105 30 F CA -0.364 57.817 58.000 0.301 0.000 1.049 30 F CB 1.338 40.403 39.000 0.107 0.000 1.139 30 F HN 0.249 nan 8.300 nan 0.000 0.479 31 L N 4.887 126.517 121.223 0.679 0.000 2.386 31 L HA 0.580 4.920 4.340 0.000 0.000 0.271 31 L C -1.375 175.823 176.870 0.546 0.000 0.993 31 L CA -1.107 54.069 54.840 0.560 0.000 0.819 31 L CB 2.218 44.507 42.059 0.383 0.000 1.294 31 L HN 0.408 nan 8.230 nan 0.000 0.414 32 L N 2.857 124.302 121.223 0.371 0.000 2.386 32 L HA 0.784 5.124 4.340 0.000 0.000 0.271 32 L C -0.082 176.842 176.870 0.091 0.000 0.993 32 L CA 0.251 55.222 54.840 0.218 0.000 0.819 32 L CB 2.113 44.191 42.059 0.031 0.000 1.294 32 L HN 0.780 nan 8.230 nan 0.000 0.414 33 T N 0.361 114.966 114.554 0.086 0.000 2.742 33 T HA 0.417 4.767 4.350 0.000 0.000 0.282 33 T C 0.944 175.621 174.700 -0.038 0.000 1.025 33 T CA -0.044 62.077 62.100 0.034 0.000 1.020 33 T CB 0.868 69.795 68.868 0.097 0.000 1.317 33 T HN 0.691 nan 8.240 nan 0.000 0.538 34 V N -1.060 118.756 119.914 -0.163 0.000 2.970 34 V HA 0.058 4.178 4.120 0.000 0.000 0.260 34 V C 1.811 177.691 176.094 -0.358 0.000 1.100 34 V CA 1.095 63.224 62.300 -0.285 0.000 1.122 34 V CB -1.429 30.159 31.823 -0.392 0.000 0.721 34 V HN 0.871 nan 8.190 nan 0.000 0.483 35 H N 0.445 119.542 119.070 0.045 0.000 2.557 35 H HA 0.491 5.047 4.556 0.000 0.000 0.281 35 H C 0.473 175.829 175.328 0.047 0.000 0.990 35 H CA 0.327 56.400 56.048 0.043 0.000 1.278 35 H CB 0.904 30.688 29.762 0.037 0.000 1.451 35 H HN 0.445 nan 8.280 nan 0.000 0.516 36 K N 0.702 121.195 120.400 0.155 0.000 2.546 36 K HA 0.289 4.609 4.320 0.000 0.000 0.264 36 K C -1.782 174.909 176.600 0.152 0.000 0.937 36 K CA -0.890 55.474 56.287 0.127 0.000 0.833 36 K CB 2.976 35.544 32.500 0.114 0.000 1.378 36 K HN -0.110 nan 8.250 nan 0.000 0.432 37 L N 2.434 123.750 121.223 0.155 0.000 2.294 37 L HA 0.523 4.864 4.340 0.000 0.000 0.283 37 L C -1.093 175.905 176.870 0.214 0.000 1.015 37 L CA 0.225 55.225 54.840 0.267 0.000 0.831 37 L CB 1.059 43.290 42.059 0.287 0.000 1.217 37 L HN 0.652 nan 8.230 nan 0.000 0.420 38 S N 3.542 119.378 115.700 0.227 0.000 2.570 38 S HA 0.822 5.292 4.470 0.000 0.000 0.286 38 S C -1.020 173.551 174.600 -0.048 0.000 1.099 38 S CA -0.679 57.509 58.200 -0.019 0.000 0.913 38 S CB 1.532 64.626 63.200 -0.177 0.000 1.085 38 S HN 0.572 nan 8.310 nan 0.000 0.480 39 Y N -0.790 119.211 120.300 -0.499 0.000 2.462 39 Y HA 0.873 5.423 4.550 0.000 0.000 0.346 39 Y C -1.560 174.068 175.900 -0.453 0.000 0.976 39 Y CA -1.552 56.180 58.100 -0.613 0.000 1.044 39 Y CB 0.541 38.245 38.460 -1.261 0.000 1.230 39 Y HN 0.685 nan 8.280 nan 0.000 0.455 40 Y N -0.473 119.789 120.300 -0.064 0.000 2.602 40 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 40 Y C -0.095 175.848 175.900 0.072 0.000 1.029 40 Y CA -1.954 56.139 58.100 -0.012 0.000 1.080 40 Y CB 1.486 39.956 38.460 0.016 0.000 1.284 40 Y HN 0.714 nan 8.280 nan 0.000 0.485 41 E N 0.625 120.971 120.200 0.243 0.000 2.360 41 E HA 0.091 4.441 4.350 0.000 0.000 0.269 41 E C -1.676 175.070 176.600 0.244 0.000 1.022 41 E CA -0.302 56.217 56.400 0.198 0.000 0.887 41 E CB 0.578 30.355 29.700 0.128 0.000 0.990 41 E HN 0.560 nan 8.360 nan 0.000 0.426 42 Y N 3.564 123.938 120.300 0.124 0.000 2.330 42 Y HA 0.156 4.706 4.550 0.000 0.000 0.336 42 Y C -0.518 175.458 175.900 0.127 0.000 1.036 42 Y CA -0.922 57.251 58.100 0.122 0.000 1.125 42 Y CB 1.195 39.739 38.460 0.140 0.000 1.194 42 Y HN 0.394 nan 8.280 nan 0.000 0.469 43 D N 6.386 126.442 120.400 -0.573 0.000 2.500 43 D HA -0.023 4.617 4.640 0.000 0.000 0.219 43 D C 0.761 176.698 176.300 -0.605 0.000 1.137 43 D CA -0.057 53.700 54.000 -0.406 0.000 0.946 43 D CB -0.330 40.312 40.800 -0.265 0.000 1.022 43 D HN 0.650 nan 8.370 nan 0.000 0.518 44 F N 3.468 123.167 119.950 -0.418 0.000 2.126 44 F HA -0.214 4.313 4.527 0.000 0.000 0.299 44 F C 1.747 177.496 175.800 -0.086 0.000 1.096 44 F CA 1.497 59.417 58.000 -0.133 0.000 1.255 44 F CB 0.326 39.398 39.000 0.120 0.000 0.997 44 F HN 0.242 nan 8.300 nan 0.000 0.479 45 E N 0.805 120.872 120.200 -0.222 0.000 2.005 45 E HA -0.217 4.134 4.350 0.000 0.000 0.198 45 E C 2.264 178.690 176.600 -0.289 0.000 1.010 45 E CA 1.691 57.930 56.400 -0.268 0.000 0.825 45 E CB -0.730 28.930 29.700 -0.066 0.000 0.769 45 E HN 0.480 nan 8.360 nan 0.000 0.456 46 R N 0.102 120.474 120.500 -0.212 0.000 2.339 46 R HA 0.046 4.386 4.340 0.000 0.000 0.199 46 R C 0.849 177.027 176.300 -0.205 0.000 1.018 46 R CA 0.544 56.538 56.100 -0.177 0.000 1.036 46 R CB -0.273 29.948 30.300 -0.132 0.000 0.899 46 R HN 0.266 nan 8.270 nan 0.000 0.473 47 G N 2.670 111.292 108.800 -0.296 0.000 2.372 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.297 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.297 47 G C -0.232 174.575 174.900 -0.154 0.000 1.005 47 G CA 0.908 45.875 45.100 -0.221 0.000 1.173 47 G HN 0.556 nan 8.290 nan 0.000 0.511 48 R N -1.927 118.397 120.500 -0.294 0.000 2.728 48 R HA 0.649 4.989 4.340 0.000 0.000 0.274 48 R C -0.109 176.074 176.300 -0.195 0.000 1.030 48 R CA -1.205 54.806 56.100 -0.148 0.000 0.876 48 R CB 1.005 31.242 30.300 -0.105 0.000 1.259 48 R HN 0.184 nan 8.270 nan 0.000 0.468 49 R N 0.402 120.872 120.500 -0.050 0.000 2.570 49 R HA 0.191 4.531 4.340 0.000 0.000 0.277 49 R C 0.122 176.391 176.300 -0.053 0.000 1.039 49 R CA 1.005 57.083 56.100 -0.036 0.000 1.065 49 R CB 0.609 30.807 30.300 -0.169 0.000 0.964 49 R HN 0.747 nan 8.270 nan 0.000 0.428 50 G N 1.296 110.108 108.800 0.020 0.000 2.882 50 G HA2 0.151 4.111 3.960 0.000 0.000 0.164 50 G HA3 0.151 4.111 3.960 0.000 0.000 0.164 50 G C -0.787 174.187 174.900 0.124 0.000 1.429 50 G CA -0.348 44.777 45.100 0.042 0.000 1.059 50 G HN 0.703 nan 8.290 nan 0.000 0.581 51 S N -0.884 114.891 115.700 0.124 0.000 2.610 51 S HA 0.417 4.887 4.470 0.000 0.000 0.273 51 S C -0.067 174.618 174.600 0.143 0.000 1.274 51 S CA -0.647 57.632 58.200 0.132 0.000 1.023 51 S CB 1.729 64.962 63.200 0.056 0.000 0.962 51 S HN 0.602 nan 8.310 nan 0.000 0.523 52 K N 0.710 121.141 120.400 0.051 0.000 2.368 52 K HA 0.139 4.459 4.320 0.000 0.000 0.282 52 K C 0.191 176.617 176.600 -0.291 0.000 1.035 52 K CA -0.437 55.655 56.287 -0.325 0.000 0.973 52 K CB 0.363 32.579 32.500 -0.472 0.000 0.957 52 K HN 0.484 nan 8.250 nan 0.000 0.474 53 K N 1.846 122.001 120.400 -0.409 0.000 2.370 53 K HA 0.216 4.536 4.320 0.000 0.000 0.194 53 K C 0.463 176.750 176.600 -0.521 0.000 1.070 53 K CA 0.280 56.388 56.287 -0.298 0.000 0.998 53 K CB 1.346 33.812 32.500 -0.057 0.000 0.911 53 K HN 0.814 nan 8.250 nan 0.000 0.533 54 G N -0.299 107.842 108.800 -1.099 0.000 2.576 54 G HA2 0.434 4.394 3.960 0.000 0.000 0.290 54 G HA3 0.434 4.394 3.960 0.000 0.000 0.290 54 G C -1.554 172.707 174.900 -1.064 0.000 1.442 54 G CA -0.272 44.158 45.100 -1.117 0.000 0.792 54 G HN -0.070 nan 8.290 nan 0.000 0.491 55 S N -0.976 114.411 115.700 -0.522 0.000 2.556 55 S HA 0.666 5.136 4.470 0.000 0.000 0.280 55 S C -1.547 172.972 174.600 -0.136 0.000 1.141 55 S CA -0.688 57.335 58.200 -0.296 0.000 0.883 55 S CB 1.020 64.063 63.200 -0.260 0.000 1.103 55 S HN 0.735 nan 8.310 nan 0.000 0.453 56 I N 2.766 123.282 120.570 -0.091 0.000 2.569 56 I HA 0.404 4.574 4.170 0.000 0.000 0.296 56 I C -0.915 175.172 176.117 -0.050 0.000 1.028 56 I CA -0.871 60.343 61.300 -0.143 0.000 1.082 56 I CB 2.091 39.896 38.000 -0.326 0.000 1.264 56 I HN 0.554 nan 8.210 nan 0.000 0.429 57 D N 4.593 124.980 120.400 -0.022 0.000 2.295 57 D HA 0.119 4.759 4.640 0.000 0.000 0.248 57 D C 1.207 177.526 176.300 0.031 0.000 1.154 57 D CA -0.122 53.895 54.000 0.028 0.000 0.857 57 D CB 2.246 43.072 40.800 0.043 0.000 1.117 57 D HN 0.187 nan 8.370 nan 0.000 0.468 58 V N 3.559 123.504 119.914 0.051 0.000 2.363 58 V HA -0.301 3.819 4.120 0.000 0.000 0.254 58 V C 2.405 178.526 176.094 0.046 0.000 1.074 58 V CA 2.159 64.486 62.300 0.046 0.000 1.069 58 V CB -0.476 31.375 31.823 0.047 0.000 0.659 58 V HN 0.685 nan 8.190 nan 0.000 0.455 59 E N -0.133 120.102 120.200 0.059 0.000 2.333 59 E HA -0.235 4.115 4.350 0.000 0.000 0.198 59 E C 1.610 178.246 176.600 0.060 0.000 1.007 59 E CA 0.973 57.408 56.400 0.060 0.000 0.845 59 E CB -0.242 29.498 29.700 0.066 0.000 0.766 59 E HN 0.461 nan 8.360 nan 0.000 0.507 60 K N 0.759 121.199 120.400 0.068 0.000 2.393 60 K HA 0.256 4.576 4.320 0.000 0.000 0.193 60 K C 0.928 177.600 176.600 0.120 0.000 1.026 60 K CA -0.061 56.286 56.287 0.100 0.000 1.064 60 K CB 0.290 32.873 32.500 0.139 0.000 0.833 60 K HN 0.247 nan 8.250 nan 0.000 0.521 61 I N 2.127 122.742 120.570 0.075 0.000 2.471 61 I HA -0.041 4.129 4.170 0.000 0.000 0.286 61 I C 1.506 177.659 176.117 0.060 0.000 1.079 61 I CA 0.153 61.497 61.300 0.073 0.000 1.398 61 I CB 1.161 39.182 38.000 0.034 0.000 1.403 61 I HN 0.067 nan 8.210 nan 0.000 0.530 62 T N 1.250 115.844 114.554 0.068 0.000 2.985 62 T HA 0.172 4.522 4.350 0.000 0.000 0.254 62 T C 0.131 174.839 174.700 0.013 0.000 1.021 62 T CA -0.268 61.854 62.100 0.036 0.000 0.957 62 T CB 0.229 69.121 68.868 0.040 0.000 1.047 62 T HN 0.625 nan 8.240 nan 0.000 0.511 63 C N 0.721 120.035 119.300 0.023 0.000 3.181 63 C HA 0.728 5.188 4.460 0.000 0.000 0.362 63 C C -1.944 173.055 174.990 0.015 0.000 1.125 63 C CA -0.413 58.604 59.018 -0.003 0.000 1.265 63 C CB 1.142 28.882 27.740 0.001 0.000 1.632 63 C HN 0.322 nan 8.230 nan 0.000 0.525 64 V N 5.863 125.768 119.914 -0.014 0.000 2.569 64 V HA 0.732 4.852 4.120 0.000 0.000 0.301 64 V C -0.621 175.464 176.094 -0.014 0.000 1.044 64 V CA -0.160 62.159 62.300 0.032 0.000 0.874 64 V CB 1.640 33.496 31.823 0.056 0.000 1.002 64 V HN 0.900 nan 8.190 nan 0.000 0.424 65 E N 1.140 121.365 120.200 0.041 0.000 2.454 65 E HA 0.494 4.844 4.350 0.000 0.000 0.279 65 E C -0.399 176.268 176.600 0.112 0.000 1.029 65 E CA -0.485 55.916 56.400 0.003 0.000 0.831 65 E CB 2.328 31.940 29.700 -0.146 0.000 1.405 65 E HN 0.767 nan 8.360 nan 0.000 0.463 66 T N -2.064 112.542 114.554 0.087 0.000 2.754 66 T HA 0.578 4.928 4.350 0.000 0.000 0.286 66 T C 0.259 175.015 174.700 0.092 0.000 0.997 66 T CA -0.533 61.626 62.100 0.099 0.000 0.982 66 T CB 0.567 69.473 68.868 0.064 0.000 1.027 66 T HN 0.129 nan 8.240 nan 0.000 0.529 67 V N 0.880 120.788 119.914 -0.010 0.000 2.709 67 V HA 0.372 4.492 4.120 0.000 0.000 0.308 67 V C 0.134 176.129 176.094 -0.165 0.000 1.062 67 V CA -1.211 60.982 62.300 -0.179 0.000 0.901 67 V CB 1.968 33.473 31.823 -0.530 0.000 1.003 67 V HN 0.930 nan 8.190 nan 0.000 0.425 68 V N 6.376 126.205 119.914 -0.141 0.000 2.557 68 V HA 0.082 4.202 4.120 0.000 0.000 0.301 68 V C -1.886 174.221 176.094 0.023 0.000 1.026 68 V CA -0.591 61.690 62.300 -0.033 0.000 1.137 68 V CB 0.587 32.403 31.823 -0.012 0.000 0.917 68 V HN 0.789 nan 8.190 nan 0.000 0.484 69 P HA 0.056 nan 4.420 nan 0.000 0.266 69 P C 0.025 177.498 177.300 0.290 0.000 1.193 69 P CA -0.051 63.193 63.100 0.240 0.000 0.770 69 P CB 0.446 32.240 31.700 0.158 0.000 0.836 70 E N 1.351 121.763 120.200 0.353 0.000 2.442 70 E HA -0.074 4.276 4.350 0.000 0.000 0.260 70 E C 0.897 177.555 176.600 0.097 0.000 1.148 70 E CA 0.123 56.636 56.400 0.190 0.000 0.976 70 E CB 0.319 30.034 29.700 0.025 0.000 0.967 70 E HN 0.300 nan 8.360 nan 0.000 0.454 71 K N 0.912 121.344 120.400 0.054 0.000 2.005 71 K HA -0.017 4.303 4.320 0.000 0.000 0.206 71 K C 0.347 176.948 176.600 0.002 0.000 1.044 71 K CA 0.997 57.302 56.287 0.029 0.000 0.942 71 K CB 0.042 32.553 32.500 0.018 0.000 0.727 71 K HN 0.205 nan 8.250 nan 0.000 0.439 72 N N 1.246 119.934 118.700 -0.021 0.000 3.012 72 N HA 0.225 4.965 4.740 0.000 0.000 0.270 72 N C -2.796 172.671 175.510 -0.072 0.000 1.469 72 N CA -1.313 51.713 53.050 -0.040 0.000 0.928 72 N CB 0.959 39.421 38.487 -0.042 0.000 1.219 72 N HN -0.022 nan 8.380 nan 0.000 0.492 73 P HA 0.218 nan 4.420 nan 0.000 0.275 73 P C -2.500 174.715 177.300 -0.142 0.000 1.227 73 P CA -1.011 62.010 63.100 -0.130 0.000 0.781 73 P CB 0.548 32.191 31.700 -0.095 0.000 0.906 74 P HA 0.188 nan 4.420 nan 0.000 0.276 74 P C -2.155 175.055 177.300 -0.150 0.000 1.261 74 P CA -1.792 61.208 63.100 -0.167 0.000 0.800 74 P CB 0.121 31.696 31.700 -0.208 0.000 1.066 75 P HA -0.240 nan 4.420 nan 0.000 0.216 75 P C 1.576 178.819 177.300 -0.095 0.000 1.167 75 P CA 1.895 64.942 63.100 -0.089 0.000 0.914 75 P CB -0.202 31.457 31.700 -0.069 0.000 0.793 76 E N -0.661 119.476 120.200 -0.104 0.000 2.233 76 E HA -0.225 4.125 4.350 0.000 0.000 0.199 76 E C 1.108 177.662 176.600 -0.076 0.000 1.004 76 E CA 1.039 57.395 56.400 -0.072 0.000 0.819 76 E CB -0.036 29.607 29.700 -0.096 0.000 0.738 76 E HN 0.193 nan 8.360 nan 0.000 0.478 77 R N -0.154 120.245 120.500 -0.167 0.000 2.596 77 R HA 0.201 4.541 4.340 0.000 0.000 0.369 77 R C -0.213 176.010 176.300 -0.129 0.000 1.042 77 R CA -0.164 55.839 56.100 -0.163 0.000 1.120 77 R CB 0.774 30.860 30.300 -0.356 0.000 1.353 77 R HN 0.132 nan 8.270 nan 0.000 0.564 78 Q N 0.766 120.495 119.800 -0.119 0.000 2.214 78 Q HA 0.387 4.727 4.340 0.000 0.000 0.251 78 Q C 0.263 176.193 176.000 -0.116 0.000 0.936 78 Q CA -0.480 55.261 55.803 -0.102 0.000 0.894 78 Q CB 2.014 30.705 28.738 -0.079 0.000 1.252 78 Q HN 0.074 nan 8.270 nan 0.000 0.448 89 M N 1.720 121.321 119.600 0.000 0.000 2.762 89 M HA 0.260 4.740 4.480 0.000 0.000 0.306 89 M C -0.067 176.233 176.300 -0.001 0.000 1.223 89 M CA -0.197 55.105 55.300 0.003 0.000 0.896 89 M CB 1.471 34.076 32.600 0.009 0.000 1.684 89 M HN 0.242 nan 8.290 nan 0.000 0.491 90 E N 0.298 120.499 120.200 0.002 0.000 2.502 90 E HA -0.101 4.249 4.350 0.000 0.000 0.194 90 E C 0.827 177.428 176.600 0.001 0.000 1.062 90 E CA 0.382 56.781 56.400 -0.001 0.000 0.867 90 E CB -0.273 29.430 29.700 0.004 0.000 0.888 90 E HN 0.816 nan 8.360 nan 0.000 0.510 91 Q N 0.979 120.785 119.800 0.010 0.000 2.212 91 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 91 Q C 1.872 177.882 176.000 0.016 0.000 0.950 91 Q CA 0.780 56.596 55.803 0.022 0.000 0.863 91 Q CB 0.170 28.930 28.738 0.038 0.000 0.944 91 Q HN 0.414 nan 8.270 nan 0.000 0.465 92 I N 0.470 121.040 120.570 0.001 0.000 2.628 92 I HA -0.113 4.057 4.170 0.000 0.000 0.255 92 I C 2.374 178.462 176.117 -0.048 0.000 1.119 92 I CA 0.805 62.096 61.300 -0.015 0.000 1.448 92 I CB 0.044 38.038 38.000 -0.011 0.000 1.133 92 I HN 0.196 nan 8.210 nan 0.000 0.438 93 S N 0.888 116.555 115.700 -0.055 0.000 2.447 93 S HA -0.097 4.373 4.470 0.000 0.000 0.233 93 S C 1.968 176.469 174.600 -0.165 0.000 1.006 93 S CA 0.634 58.778 58.200 -0.093 0.000 0.957 93 S CB -0.606 62.557 63.200 -0.062 0.000 0.773 93 S HN 0.463 nan 8.310 nan 0.000 0.507 94 I N 1.455 121.951 120.570 -0.123 0.000 3.111 94 I HA 0.144 4.314 4.170 0.000 0.000 0.272 94 I C 1.381 177.367 176.117 -0.219 0.000 1.268 94 I CA 0.818 62.028 61.300 -0.150 0.000 1.467 94 I CB 0.061 38.030 38.000 -0.052 0.000 1.087 94 I HN 0.507 nan 8.210 nan 0.000 0.467 95 I N -4.186 116.288 120.570 -0.160 0.000 4.050 95 I HA 0.313 4.483 4.170 0.000 0.000 0.327 95 I C 0.956 177.100 176.117 0.044 0.000 1.473 95 I CA -0.082 61.213 61.300 -0.008 0.000 1.124 95 I CB 0.174 38.212 38.000 0.062 0.000 1.129 95 I HN -0.028 nan 8.210 nan 0.000 0.428 96 E N 1.179 121.270 120.200 -0.182 0.000 2.406 96 E HA 0.296 4.646 4.350 0.000 0.000 0.204 96 E C 0.426 176.955 176.600 -0.119 0.000 0.820 96 E CA -0.265 56.117 56.400 -0.030 0.000 1.136 96 E CB 0.985 30.659 29.700 -0.044 0.000 1.129 96 E HN 0.251 nan 8.360 nan 0.000 0.530 97 R N 0.666 120.932 120.500 -0.389 0.000 2.255 97 R HA 0.321 4.661 4.340 0.000 0.000 0.326 97 R C -1.401 174.579 176.300 -0.534 0.000 0.986 97 R CA -0.239 55.687 56.100 -0.290 0.000 0.847 97 R CB 0.495 30.688 30.300 -0.178 0.000 1.111 97 R HN -0.114 nan 8.270 nan 0.000 0.452 98 F N 6.409 126.359 119.950 -0.000 0.000 2.564 98 F HA 0.328 4.855 4.527 0.000 0.000 0.361 98 F C -1.625 174.202 175.800 0.046 0.000 1.161 98 F CA -1.739 56.312 58.000 0.086 0.000 1.198 98 F CB 1.937 41.030 39.000 0.156 0.000 1.424 98 F HN 0.452 nan 8.300 nan 0.000 0.517 99 P HA 0.057 nan 4.420 nan 0.000 0.264 99 P C -0.561 176.580 177.300 -0.265 0.000 1.259 99 P CA 0.422 63.379 63.100 -0.237 0.000 0.841 99 P CB 0.353 31.721 31.700 -0.553 0.000 1.232 100 Y N 3.169 123.629 120.300 0.266 0.000 2.593 100 Y HA 0.408 4.958 4.550 0.000 0.000 0.331 100 Y C -2.143 173.830 175.900 0.122 0.000 0.986 100 Y CA -3.458 54.745 58.100 0.172 0.000 1.262 100 Y CB 0.565 39.099 38.460 0.122 0.000 1.098 100 Y HN 0.018 nan 8.280 nan 0.000 0.506 101 P HA 0.372 nan 4.420 nan 0.000 0.284 101 P C -0.960 176.326 177.300 -0.023 0.000 1.258 101 P CA -0.321 62.604 63.100 -0.292 0.000 0.824 101 P CB 1.664 32.884 31.700 -0.799 0.000 1.038 102 F N -0.976 118.788 119.950 -0.310 0.000 2.643 102 F HA 0.663 5.190 4.527 0.000 0.000 0.314 102 F C -0.985 174.743 175.800 -0.120 0.000 1.096 102 F CA -1.351 56.540 58.000 -0.181 0.000 0.953 102 F CB 1.419 40.318 39.000 -0.167 0.000 1.345 102 F HN 0.366 nan 8.300 nan 0.000 0.468 103 Q N 0.967 120.812 119.800 0.074 0.000 2.365 103 Q HA 0.769 5.109 4.340 0.000 0.000 0.269 103 Q C -2.051 173.941 176.000 -0.014 0.000 1.061 103 Q CA -1.183 54.576 55.803 -0.074 0.000 0.816 103 Q CB 2.673 31.410 28.738 -0.002 0.000 1.325 103 Q HN 0.649 nan 8.270 nan 0.000 0.446 104 V N 2.971 122.825 119.914 -0.101 0.000 2.304 104 V HA 0.262 4.382 4.120 0.000 0.000 0.278 104 V C -0.153 175.969 176.094 0.046 0.000 1.018 104 V CA -0.689 61.612 62.300 0.003 0.000 0.814 104 V CB 1.236 33.053 31.823 -0.009 0.000 1.021 104 V HN 0.683 nan 8.190 nan 0.000 0.440 105 V N 6.362 126.328 119.914 0.087 0.000 2.686 105 V HA 0.617 4.737 4.120 0.000 0.000 0.295 105 V C -0.137 176.128 176.094 0.285 0.000 1.057 105 V CA -0.155 62.237 62.300 0.153 0.000 1.012 105 V CB 0.825 32.702 31.823 0.091 0.000 1.006 105 V HN 0.910 nan 8.190 nan 0.000 0.477 106 Y N 0.258 120.547 120.300 -0.019 0.000 2.953 106 Y HA 0.483 5.033 4.550 0.000 0.000 0.321 106 Y C 0.502 176.396 175.900 -0.010 0.000 1.514 106 Y CA -1.311 56.785 58.100 -0.005 0.000 1.091 106 Y CB -0.252 38.211 38.460 0.005 0.000 1.700 106 Y HN 0.412 nan 8.280 nan 0.000 0.436 107 D N 0.673 121.001 120.400 -0.120 0.000 2.182 107 D HA -0.158 4.482 4.640 0.000 0.000 0.193 107 D C -0.025 176.011 176.300 -0.440 0.000 0.999 107 D CA 2.210 56.080 54.000 -0.216 0.000 0.850 107 D CB -0.546 40.188 40.800 -0.111 0.000 0.994 107 D HN 0.720 nan 8.370 nan 0.000 0.450 108 E N 1.489 121.259 120.200 -0.716 0.000 2.443 108 E HA 0.361 4.711 4.350 0.000 0.000 0.310 108 E C 0.907 177.067 176.600 -0.734 0.000 1.202 108 E CA 0.049 56.063 56.400 -0.643 0.000 1.301 108 E CB -0.762 28.658 29.700 -0.467 0.000 1.104 108 E HN 0.365 nan 8.360 nan 0.000 0.487 109 G N 3.016 111.513 108.800 -0.506 0.000 2.894 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.247 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.247 109 G C -2.763 171.950 174.900 -0.311 0.000 1.442 109 G CA -1.158 43.711 45.100 -0.385 0.000 0.897 109 G HN 0.283 nan 8.290 nan 0.000 0.550 110 P HA 0.507 nan 4.420 nan 0.000 0.294 110 P C -0.465 176.625 177.300 -0.349 0.000 1.294 110 P CA -0.747 62.208 63.100 -0.242 0.000 0.827 110 P CB 1.489 32.963 31.700 -0.377 0.000 0.992 111 L N 4.748 125.852 121.223 -0.199 0.000 2.265 111 L HA 0.419 4.759 4.340 0.000 0.000 0.288 111 L C -1.326 175.313 176.870 -0.386 0.000 1.058 111 L CA -0.367 54.364 54.840 -0.182 0.000 0.809 111 L CB -0.243 41.786 42.059 -0.051 0.000 1.179 111 L HN 0.229 nan 8.230 nan 0.000 0.429 112 Y N 4.475 124.749 120.300 -0.043 0.000 2.335 112 Y HA 0.581 5.131 4.550 0.000 0.000 0.339 112 Y C -0.098 175.645 175.900 -0.261 0.000 0.987 112 Y CA -0.651 57.390 58.100 -0.098 0.000 1.140 112 Y CB 1.635 40.244 38.460 0.248 0.000 1.173 112 Y HN 0.318 nan 8.280 nan 0.000 0.486 113 V N 4.999 124.560 119.914 -0.589 0.000 2.540 113 V HA 0.399 4.519 4.120 0.000 0.000 0.302 113 V C -0.889 174.736 176.094 -0.781 0.000 1.035 113 V CA -1.135 60.640 62.300 -0.876 0.000 0.873 113 V CB 1.318 32.042 31.823 -1.832 0.000 0.992 113 V HN 0.429 nan 8.190 nan 0.000 0.428 114 F N 2.562 122.348 119.950 -0.274 0.000 2.388 114 F HA 0.534 5.061 4.527 0.000 0.000 0.358 114 F C 0.701 176.631 175.800 0.216 0.000 1.122 114 F CA -0.159 57.861 58.000 0.034 0.000 1.056 114 F CB 1.884 40.973 39.000 0.148 0.000 1.155 114 F HN 0.468 nan 8.300 nan 0.000 0.461 115 S N 4.966 120.897 115.700 0.386 0.000 2.616 115 S HA 0.395 4.865 4.470 0.000 0.000 0.277 115 S C -1.434 173.528 174.600 0.603 0.000 1.234 115 S CA -1.655 56.889 58.200 0.574 0.000 1.028 115 S CB 1.241 64.653 63.200 0.353 0.000 0.988 115 S HN 0.411 nan 8.310 nan 0.000 0.522 116 P HA 0.083 nan 4.420 nan 0.000 0.224 116 P C 0.402 177.905 177.300 0.338 0.000 1.157 116 P CA 0.713 63.901 63.100 0.146 0.000 0.799 116 P CB -0.151 31.469 31.700 -0.133 0.000 0.809 117 T N -4.177 110.574 114.554 0.329 0.000 2.906 117 T HA 0.362 4.712 4.350 0.000 0.000 0.295 117 T C 0.797 175.451 174.700 -0.078 0.000 1.061 117 T CA -0.677 61.507 62.100 0.140 0.000 1.000 117 T CB 2.287 71.193 68.868 0.064 0.000 1.103 117 T HN -0.185 nan 8.240 nan 0.000 0.486 118 E N 0.112 120.010 120.200 -0.504 0.000 2.204 118 E HA -0.124 4.226 4.350 0.000 0.000 0.194 118 E C 1.845 178.338 176.600 -0.177 0.000 0.989 118 E CA 0.597 56.721 56.400 -0.460 0.000 0.824 118 E CB 0.135 29.489 29.700 -0.577 0.000 0.756 118 E HN 0.729 nan 8.360 nan 0.000 0.477 119 E N 1.012 121.143 120.200 -0.114 0.000 2.028 119 E HA -0.196 4.154 4.350 0.000 0.000 0.191 119 E C 2.150 178.763 176.600 0.021 0.000 0.988 119 E CA 0.737 57.110 56.400 -0.046 0.000 0.799 119 E CB -0.067 29.616 29.700 -0.028 0.000 0.755 119 E HN 0.162 nan 8.360 nan 0.000 0.447 120 L N 1.846 123.124 121.223 0.093 0.000 2.012 120 L HA -0.181 4.159 4.340 0.000 0.000 0.210 120 L C 2.786 179.808 176.870 0.255 0.000 1.073 120 L CA 2.087 57.071 54.840 0.239 0.000 0.748 120 L CB -0.632 41.622 42.059 0.325 0.000 0.891 120 L HN 0.080 nan 8.230 nan 0.000 0.431 121 R N -0.484 120.070 120.500 0.090 0.000 2.091 121 R HA -0.241 4.099 4.340 0.000 0.000 0.238 121 R C 2.432 178.628 176.300 -0.174 0.000 1.136 121 R CA 1.935 57.944 56.100 -0.150 0.000 0.959 121 R CB -0.245 29.980 30.300 -0.126 0.000 0.856 121 R HN 0.358 nan 8.270 nan 0.000 0.437 122 K N 0.207 120.559 120.400 -0.080 0.000 2.032 122 K HA -0.182 4.138 4.320 0.000 0.000 0.209 122 K C 2.188 178.769 176.600 -0.032 0.000 1.048 122 K CA 1.900 58.143 56.287 -0.073 0.000 0.927 122 K CB 0.015 32.472 32.500 -0.072 0.000 0.712 122 K HN 0.192 nan 8.250 nan 0.000 0.441 123 R N -1.040 119.467 120.500 0.011 0.000 2.092 123 R HA -0.128 4.212 4.340 0.000 0.000 0.231 123 R C 2.121 178.409 176.300 -0.019 0.000 1.119 123 R CA 1.722 57.829 56.100 0.012 0.000 0.970 123 R CB -0.332 29.974 30.300 0.010 0.000 0.864 123 R HN 0.309 nan 8.270 nan 0.000 0.440 124 W N 0.989 122.227 121.300 -0.104 0.000 2.379 124 W HA -0.031 4.630 4.660 0.000 0.000 0.307 124 W C 1.955 178.351 176.519 -0.204 0.000 1.200 124 W CA 0.899 58.166 57.345 -0.130 0.000 1.297 124 W CB -0.286 29.033 29.460 -0.235 0.000 1.140 124 W HN -0.030 nan 8.180 nan 0.000 0.507 125 I N -1.212 119.281 120.570 -0.130 0.000 2.286 125 I HA -0.364 3.806 4.170 0.000 0.000 0.248 125 I C 2.613 178.708 176.117 -0.038 0.000 1.115 125 I CA 1.490 62.716 61.300 -0.123 0.000 1.392 125 I CB -0.728 37.169 38.000 -0.171 0.000 1.065 125 I HN 0.140 nan 8.210 nan 0.000 0.418 126 H N 0.860 119.865 119.070 -0.107 0.000 2.276 126 H HA -0.154 4.402 4.556 0.000 0.000 0.301 126 H C 2.204 177.472 175.328 -0.100 0.000 1.073 126 H CA 1.446 57.435 56.048 -0.098 0.000 1.311 126 H CB 0.237 29.943 29.762 -0.092 0.000 1.379 126 H HN 0.280 nan 8.280 nan 0.000 0.494 127 Q N 0.661 120.395 119.800 -0.109 0.000 2.135 127 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 127 Q C 2.786 178.694 176.000 -0.153 0.000 0.981 127 Q CA 0.797 56.495 55.803 -0.175 0.000 0.856 127 Q CB -0.316 28.288 28.738 -0.224 0.000 0.902 127 Q HN 0.526 nan 8.270 nan 0.000 0.425 128 L N 0.449 121.620 121.223 -0.085 0.000 2.046 128 L HA -0.204 4.136 4.340 0.000 0.000 0.208 128 L C 2.389 179.214 176.870 -0.075 0.000 1.077 128 L CA 1.259 56.088 54.840 -0.019 0.000 0.747 128 L CB -0.268 41.847 42.059 0.093 0.000 0.896 128 L HN 0.177 nan 8.230 nan 0.000 0.432 129 K N -0.406 119.917 120.400 -0.127 0.000 2.211 129 K HA -0.132 4.188 4.320 0.000 0.000 0.203 129 K C 1.779 178.246 176.600 -0.221 0.000 1.050 129 K CA 1.118 57.306 56.287 -0.166 0.000 0.945 129 K CB -0.098 32.291 32.500 -0.186 0.000 0.732 129 K HN 0.265 nan 8.250 nan 0.000 0.451 130 N N 0.398 118.945 118.700 -0.256 0.000 2.135 130 N HA -0.131 4.609 4.740 0.000 0.000 0.186 130 N C 1.815 177.220 175.510 -0.175 0.000 1.027 130 N CA 1.373 54.277 53.050 -0.243 0.000 0.849 130 N CB -0.305 38.040 38.487 -0.238 0.000 1.002 130 N HN 0.082 nan 8.380 nan 0.000 0.425 131 V N 0.266 120.106 119.914 -0.123 0.000 2.626 131 V HA -0.072 4.048 4.120 0.000 0.000 0.252 131 V C 1.708 177.764 176.094 -0.064 0.000 1.067 131 V CA 1.367 63.625 62.300 -0.069 0.000 1.081 131 V CB -1.026 30.765 31.823 -0.054 0.000 0.686 131 V HN 0.432 nan 8.190 nan 0.000 0.468 132 I N -3.371 117.139 120.570 -0.101 0.000 3.793 132 I HA 0.212 4.382 4.170 0.000 0.000 0.315 132 I C 2.476 178.484 176.117 -0.183 0.000 1.275 132 I CA -0.043 61.203 61.300 -0.091 0.000 1.214 132 I CB -0.396 37.568 38.000 -0.060 0.000 1.018 132 I HN -0.004 nan 8.210 nan 0.000 0.439 133 R N 2.188 122.477 120.500 -0.353 0.000 2.162 133 R HA -0.235 4.105 4.340 0.000 0.000 0.245 133 R C 1.205 177.136 176.300 -0.616 0.000 1.129 133 R CA 2.077 57.798 56.100 -0.630 0.000 0.940 133 R CB -1.522 28.049 30.300 -1.216 0.000 0.875 133 R HN 0.578 nan 8.270 nan 0.000 0.437 134 Y N 0.850 121.134 120.300 -0.027 0.000 2.537 134 Y HA 0.212 4.762 4.550 0.000 0.000 0.303 134 Y C 0.528 176.423 175.900 -0.008 0.000 1.176 134 Y CA -0.874 57.216 58.100 -0.017 0.000 1.273 134 Y CB -0.577 37.873 38.460 -0.016 0.000 1.110 134 Y HN -0.062 nan 8.280 nan 0.000 0.518 135 N N -0.337 118.381 118.700 0.029 0.000 2.354 135 N HA 0.032 4.772 4.740 0.000 0.000 0.246 135 N C 1.121 176.653 175.510 0.035 0.000 1.285 135 N CA 0.271 53.344 53.050 0.038 0.000 0.925 135 N CB 1.017 39.512 38.487 0.012 0.000 1.174 135 N HN 0.017 nan 8.380 nan 0.000 0.478 136 S N -0.387 115.335 115.700 0.036 0.000 2.388 136 S HA -0.052 4.418 4.470 0.000 0.000 0.223 136 S C 0.271 174.882 174.600 0.019 0.000 1.034 136 S CA 0.718 58.936 58.200 0.030 0.000 0.963 136 S CB 0.010 63.229 63.200 0.032 0.000 0.827 136 S HN 0.659 nan 8.310 nan 0.000 0.481 137 D N 1.544 121.955 120.400 0.019 0.000 2.722 137 D HA 0.130 4.770 4.640 0.000 0.000 0.239 137 D C -0.389 175.915 176.300 0.006 0.000 1.249 137 D CA -0.126 53.882 54.000 0.014 0.000 0.830 137 D CB -0.351 40.462 40.800 0.021 0.000 1.025 137 D HN 0.284 nan 8.370 nan 0.000 0.486 138 L N 1.993 123.212 121.223 -0.006 0.000 2.699 138 L HA 0.010 4.351 4.340 0.000 0.000 0.283 138 L C 1.035 177.892 176.870 -0.022 0.000 1.166 138 L CA -0.382 54.445 54.840 -0.021 0.000 1.043 138 L CB -0.127 41.906 42.059 -0.044 0.000 1.369 138 L HN 0.041 nan 8.230 nan 0.000 0.462 139 V N 1.849 121.755 119.914 -0.014 0.000 3.287 139 V HA -0.032 4.088 4.120 0.000 0.000 0.306 139 V C 0.636 176.713 176.094 -0.029 0.000 1.103 139 V CA -0.224 62.067 62.300 -0.015 0.000 1.159 139 V CB 0.684 32.502 31.823 -0.008 0.000 1.036 139 V HN 0.763 nan 8.190 nan 0.000 0.487 140 Q N 0.546 120.331 119.800 -0.024 0.000 2.157 140 Q HA 0.434 4.774 4.340 0.000 0.000 0.229 140 Q C -0.398 175.599 176.000 -0.005 0.000 0.827 140 Q CA 0.167 55.951 55.803 -0.031 0.000 1.055 140 Q CB 0.595 29.317 28.738 -0.027 0.000 1.157 140 Q HN 0.822 nan 8.270 nan 0.000 0.482 141 K N 0.414 120.821 120.400 0.011 0.000 2.426 141 K HA 0.606 4.926 4.320 0.000 0.000 0.251 141 K C -1.410 175.242 176.600 0.086 0.000 0.941 141 K CA -1.082 55.232 56.287 0.045 0.000 0.808 141 K CB 2.006 34.487 32.500 -0.032 0.000 1.265 141 K HN -0.011 nan 8.250 nan 0.000 0.432 142 Y N -1.868 118.292 120.300 -0.234 0.000 2.689 142 Y HA 0.410 4.960 4.550 0.000 0.000 0.333 142 Y C -1.536 174.127 175.900 -0.395 0.000 1.208 142 Y CA -1.281 56.643 58.100 -0.294 0.000 1.055 142 Y CB 0.850 39.227 38.460 -0.139 0.000 1.304 142 Y HN 0.474 nan 8.280 nan 0.000 0.455 143 H N 2.050 120.838 119.070 -0.470 0.000 2.594 143 H HA 0.310 4.866 4.556 0.000 0.000 0.304 143 H C -2.227 172.719 175.328 -0.638 0.000 1.068 143 H CA -2.282 53.388 56.048 -0.630 0.000 1.308 143 H CB 1.738 31.005 29.762 -0.825 0.000 1.409 143 H HN 0.488 nan 8.280 nan 0.000 0.460 144 P HA 0.015 nan 4.420 nan 0.000 0.241 144 P C -0.121 177.085 177.300 -0.158 0.000 1.191 144 P CA 0.558 63.426 63.100 -0.387 0.000 0.771 144 P CB 0.443 31.945 31.700 -0.331 0.000 0.929 145 C N -1.499 117.742 119.300 -0.097 0.000 2.667 145 C HA 0.482 4.942 4.460 0.000 0.000 0.323 145 C C 0.577 175.602 174.990 0.058 0.000 1.214 145 C CA -0.831 58.157 59.018 -0.051 0.000 1.721 145 C CB 0.362 28.126 27.740 0.039 0.000 2.275 145 C HN 0.048 nan 8.230 nan 0.000 0.491 146 F N 0.301 120.278 119.950 0.045 0.000 2.646 146 F HA 0.120 4.647 4.527 0.000 0.000 0.321 146 F C 0.318 176.264 175.800 0.243 0.000 1.241 146 F CA 0.450 58.399 58.000 -0.085 0.000 1.365 146 F CB 0.342 39.199 39.000 -0.238 0.000 1.143 146 F HN 0.695 nan 8.300 nan 0.000 0.601 147 W N 4.099 125.552 121.300 0.255 0.000 2.296 147 W HA 0.653 5.313 4.660 0.000 0.000 0.316 147 W C -1.649 174.852 176.519 -0.030 0.000 1.022 147 W CA -0.595 56.728 57.345 -0.038 0.000 1.324 147 W CB 0.328 29.671 29.460 -0.195 0.000 1.227 147 W HN 0.167 nan 8.180 nan 0.000 0.409 148 I N 7.006 127.333 120.570 -0.405 0.000 2.465 148 I HA 0.176 4.346 4.170 0.000 0.000 0.291 148 I C -0.612 175.126 176.117 -0.632 0.000 1.014 148 I CA -0.991 60.062 61.300 -0.410 0.000 1.093 148 I CB 1.894 39.788 38.000 -0.177 0.000 1.267 148 I HN 0.332 nan 8.210 nan 0.000 0.431 149 D N 5.375 125.416 120.400 -0.599 0.000 3.133 149 D HA -0.156 4.484 4.640 0.000 0.000 0.239 149 D C 1.063 176.980 176.300 -0.638 0.000 1.136 149 D CA 1.208 54.920 54.000 -0.481 0.000 0.898 149 D CB -0.804 39.826 40.800 -0.284 0.000 0.959 149 D HN 1.170 nan 8.370 nan 0.000 0.415 150 G N 1.126 109.401 108.800 -0.875 0.000 2.219 150 G HA2 -0.335 3.625 3.960 0.000 0.000 0.271 150 G HA3 -0.335 3.625 3.960 0.000 0.000 0.271 150 G C 0.315 174.858 174.900 -0.596 0.000 0.991 150 G CA 1.912 46.671 45.100 -0.569 0.000 0.685 150 G HN 0.940 nan 8.290 nan 0.000 0.531 151 Q N -2.544 116.626 119.800 -1.050 0.000 2.687 151 Q HA 0.670 5.010 4.340 0.000 0.000 0.295 151 Q C -0.921 174.618 176.000 -0.768 0.000 0.920 151 Q CA -1.379 54.021 55.803 -0.672 0.000 0.766 151 Q CB 0.831 29.393 28.738 -0.294 0.000 1.467 151 Q HN 0.151 nan 8.270 nan 0.000 0.415 152 Y N 0.153 120.319 120.300 -0.224 0.000 2.289 152 Y HA 0.327 4.877 4.550 0.000 0.000 0.332 152 Y C 0.992 176.828 175.900 -0.108 0.000 1.324 152 Y CA -0.361 57.662 58.100 -0.129 0.000 1.478 152 Y CB 0.744 39.094 38.460 -0.184 0.000 1.378 152 Y HN 0.603 nan 8.280 nan 0.000 0.558 153 L N -0.646 120.674 121.223 0.161 0.000 2.467 153 L HA -0.025 4.315 4.340 0.000 0.000 0.213 153 L C 2.172 179.081 176.870 0.066 0.000 1.053 153 L CA 0.481 55.365 54.840 0.073 0.000 0.847 153 L CB -0.507 41.596 42.059 0.073 0.000 1.075 153 L HN 0.817 nan 8.230 nan 0.000 0.479 154 C N 0.365 119.707 119.300 0.071 0.000 2.388 154 C HA -0.135 4.325 4.460 0.000 0.000 0.277 154 C C 1.782 176.792 174.990 0.033 0.000 1.210 154 C CA -0.483 58.547 59.018 0.020 0.000 1.743 154 C CB -1.684 26.039 27.740 -0.028 0.000 2.047 154 C HN 0.714 nan 8.230 nan 0.000 0.458 155 C N -0.609 118.732 119.300 0.068 0.000 2.871 155 C HA 0.811 5.271 4.460 0.000 0.000 0.351 155 C C 0.823 175.867 174.990 0.090 0.000 1.338 155 C CA -0.071 58.993 59.018 0.076 0.000 1.686 155 C CB 1.024 28.831 27.740 0.111 0.000 2.135 155 C HN 0.459 nan 8.230 nan 0.000 0.476 156 S N 0.025 115.769 115.700 0.073 0.000 2.574 156 S HA 0.161 4.631 4.470 0.000 0.000 0.242 156 S C 0.307 174.944 174.600 0.062 0.000 0.982 156 S CA -0.176 58.053 58.200 0.049 0.000 0.977 156 S CB -0.499 62.712 63.200 0.018 0.000 0.814 156 S HN 0.772 nan 8.310 nan 0.000 0.464 157 Q N 1.541 121.419 119.800 0.129 0.000 2.428 157 Q HA 0.060 4.400 4.340 0.000 0.000 0.276 157 Q C 0.977 177.050 176.000 0.121 0.000 1.059 157 Q CA 0.564 56.459 55.803 0.153 0.000 0.923 157 Q CB 0.270 29.151 28.738 0.238 0.000 1.283 157 Q HN 0.416 nan 8.270 nan 0.000 0.447 158 T N -3.175 111.443 114.554 0.106 0.000 3.129 158 T HA 0.479 4.829 4.350 0.000 0.000 0.267 158 T C 0.081 174.885 174.700 0.174 0.000 1.018 158 T CA -0.266 61.890 62.100 0.094 0.000 0.903 158 T CB 0.466 69.362 68.868 0.047 0.000 1.067 158 T HN 0.517 nan 8.240 nan 0.000 0.549 159 A N 1.310 124.243 122.820 0.189 0.000 2.260 159 A HA 0.679 4.999 4.320 0.000 0.000 0.308 159 A C 1.271 178.943 177.584 0.148 0.000 1.254 159 A CA -0.735 51.397 52.037 0.157 0.000 0.874 159 A CB 1.083 20.168 19.000 0.142 0.000 1.153 159 A HN 0.171 nan 8.150 nan 0.000 0.527 160 K N 1.914 122.303 120.400 -0.018 0.000 2.063 160 K HA -0.147 4.173 4.320 0.000 0.000 0.208 160 K C 1.209 177.772 176.600 -0.062 0.000 1.048 160 K CA 2.277 58.382 56.287 -0.305 0.000 0.928 160 K CB 0.002 32.226 32.500 -0.460 0.000 0.713 160 K HN 0.859 nan 8.250 nan 0.000 0.442 161 N N -0.247 118.453 118.700 0.000 0.000 2.376 161 N HA 0.099 4.840 4.740 0.000 0.000 0.249 161 N C -0.872 174.721 175.510 0.138 0.000 1.140 161 N CA 0.023 53.102 53.050 0.049 0.000 0.870 161 N CB 0.112 38.586 38.487 -0.022 0.000 1.124 161 N HN 0.061 nan 8.380 nan 0.000 0.505 162 A N 1.015 123.994 122.820 0.265 0.000 2.425 162 A HA 0.269 4.589 4.320 0.000 0.000 0.249 162 A C 0.698 178.465 177.584 0.305 0.000 1.084 162 A CA -0.590 51.624 52.037 0.294 0.000 0.781 162 A CB 0.233 19.458 19.000 0.375 0.000 1.019 162 A HN 0.626 nan 8.150 nan 0.000 0.490 163 M N 2.797 122.487 119.600 0.149 0.000 2.246 163 M HA 0.227 4.707 4.480 0.000 0.000 0.327 163 M C 0.893 177.115 176.300 -0.129 0.000 1.090 163 M CA 0.796 56.112 55.300 0.027 0.000 1.087 163 M CB 0.164 32.775 32.600 0.019 0.000 1.587 163 M HN 0.819 nan 8.290 nan 0.000 0.444 164 G N 2.990 111.563 108.800 -0.378 0.000 2.554 164 G HA2 0.185 4.145 3.960 0.000 0.000 0.238 164 G HA3 0.185 4.145 3.960 0.000 0.000 0.238 164 G C 0.729 175.367 174.900 -0.437 0.000 1.259 164 G CA -0.348 44.250 45.100 -0.837 0.000 0.843 164 G HN 1.167 nan 8.290 nan 0.000 0.582 165 C N -0.496 118.554 119.300 -0.418 0.000 2.697 165 C HA 0.423 4.883 4.460 0.000 0.000 0.267 165 C C 0.434 175.353 174.990 -0.118 0.000 1.278 165 C CA -0.573 58.373 59.018 -0.120 0.000 1.708 165 C CB -0.887 26.863 27.740 0.017 0.000 1.860 165 C HN 0.511 nan 8.230 nan 0.000 0.589 166 Q N 0.316 120.014 119.800 -0.171 0.000 2.421 166 Q HA 0.506 4.846 4.340 0.000 0.000 0.280 166 Q C -1.010 175.027 176.000 0.063 0.000 1.085 166 Q CA -0.483 55.279 55.803 -0.068 0.000 0.807 166 Q CB 2.673 31.340 28.738 -0.120 0.000 1.405 166 Q HN 0.604 nan 8.270 nan 0.000 0.419 167 I N 1.426 122.045 120.570 0.081 0.000 2.779 167 I HA 0.088 4.258 4.170 0.000 0.000 0.285 167 I C -0.553 175.652 176.117 0.148 0.000 1.134 167 I CA -0.454 60.898 61.300 0.087 0.000 1.398 167 I CB 0.516 38.540 38.000 0.040 0.000 1.404 167 I HN 0.487 nan 8.210 nan 0.000 0.587 168 L N 6.201 127.449 121.223 0.042 0.000 2.312 168 L HA 0.307 4.647 4.340 0.000 0.000 0.281 168 L C -0.238 176.582 176.870 -0.083 0.000 1.070 168 L CA -0.122 54.656 54.840 -0.104 0.000 0.805 168 L CB 0.911 42.856 42.059 -0.190 0.000 1.174 168 L HN 0.504 nan 8.230 nan 0.000 0.434 169 E N 5.745 125.877 120.200 -0.112 0.000 2.257 169 E HA 0.183 4.533 4.350 0.000 0.000 0.278 169 E C -0.284 176.270 176.600 -0.078 0.000 1.049 169 E CA 0.211 56.570 56.400 -0.069 0.000 0.876 169 E CB 0.147 29.813 29.700 -0.057 0.000 1.035 169 E HN 0.654 nan 8.360 nan 0.000 0.419 170 N N 0.000 118.668 118.700 -0.053 0.000 1.763 170 N HA 0.000 4.740 4.740 0.000 0.000 0.220 170 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 170 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667