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 2wry_1_A DATA FIRST_RESID 3 DATA SEQUENCE AFRYTRSQSF DIFDINQKCF VLESPTQLVA LHLQGPSSSQ KVRLNIALYR DATA SEQUENCE PRXXXXXAGT GQMPVALGIK GYKLYMSCVM SGTEPTLQLE EADVMRDIDS DATA SEQUENCE VELTRFIFYR LDSPTEGTTR FESAAFPGWF ICTSLQPRQP VGITNQPDQV DATA SEQUENCE NIATYKLSGR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.214 177.584 -0.616 0.000 1.274 3 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 3 A CB 0.000 18.767 19.000 -0.389 0.000 0.831 4 F N 0.763 120.744 119.950 0.052 0.000 2.565 4 F HA 0.756 5.300 4.527 0.029 0.000 0.313 4 F C 0.256 176.202 175.800 0.244 0.000 1.091 4 F CA -0.570 57.505 58.000 0.125 0.000 0.915 4 F CB 1.926 40.941 39.000 0.025 0.000 1.208 4 F HN 0.069 nan 8.300 nan 0.000 0.453 5 R N 1.183 121.976 120.500 0.489 0.000 2.599 5 R HA 0.301 4.664 4.340 0.038 0.000 0.295 5 R C -1.386 175.103 176.300 0.315 0.000 0.963 5 R CA -1.162 55.172 56.100 0.390 0.000 0.883 5 R CB 2.195 32.618 30.300 0.205 0.000 1.171 5 R HN 0.699 nan 8.270 nan 0.000 0.450 6 Y N 2.056 122.326 120.300 -0.051 0.000 2.610 6 Y HA -0.135 4.438 4.550 0.039 0.000 0.332 6 Y C 1.265 177.001 175.900 -0.273 0.000 1.201 6 Y CA 1.257 58.999 58.100 -0.596 0.000 1.465 6 Y CB 0.893 39.101 38.460 -0.419 0.000 1.283 6 Y HN 0.777 nan 8.280 nan 0.000 0.563 7 T N 3.125 117.294 114.554 -0.641 0.000 3.114 7 T HA 0.299 4.673 4.350 0.038 0.000 0.240 7 T C -0.012 174.406 174.700 -0.471 0.000 0.983 7 T CA 0.254 62.142 62.100 -0.353 0.000 1.151 7 T CB 0.139 68.892 68.868 -0.191 0.000 0.974 7 T HN 0.751 nan 8.240 nan 0.000 0.442 8 R N -0.298 119.716 120.500 -0.810 0.000 2.728 8 R HA 0.677 5.040 4.340 0.038 0.000 0.274 8 R C -1.920 174.102 176.300 -0.464 0.000 1.032 8 R CA -0.820 54.991 56.100 -0.481 0.000 0.866 8 R CB 0.914 31.113 30.300 -0.169 0.000 1.263 8 R HN 0.052 nan 8.270 nan 0.000 0.475 9 S N 0.131 115.759 115.700 -0.120 0.000 2.568 9 S HA 0.460 4.953 4.470 0.038 0.000 0.302 9 S C -1.296 173.311 174.600 0.011 0.000 1.082 9 S CA -0.741 57.462 58.200 0.005 0.000 1.009 9 S CB 1.811 65.099 63.200 0.147 0.000 1.069 9 S HN 0.512 nan 8.310 nan 0.000 0.500 10 Q N 0.946 120.768 119.800 0.038 0.000 2.331 10 Q HA 0.482 4.845 4.340 0.038 0.000 0.272 10 Q C -1.547 174.368 176.000 -0.140 0.000 1.062 10 Q CA -0.468 55.282 55.803 -0.089 0.000 0.806 10 Q CB 1.594 30.247 28.738 -0.142 0.000 1.312 10 Q HN 0.646 nan 8.270 nan 0.000 0.431 11 S N 2.845 118.388 115.700 -0.261 0.000 2.537 11 S HA 0.588 5.081 4.470 0.038 0.000 0.275 11 S C -1.086 173.272 174.600 -0.403 0.000 1.272 11 S CA -0.209 57.882 58.200 -0.181 0.000 1.050 11 S CB 0.289 63.420 63.200 -0.115 0.000 0.961 11 S HN 0.386 nan 8.310 nan 0.000 0.496 12 F N 0.823 120.771 119.950 -0.003 0.000 2.565 12 F HA 0.349 4.904 4.527 0.046 0.000 0.313 12 F C 0.451 176.235 175.800 -0.027 0.000 1.091 12 F CA -1.013 56.989 58.000 0.003 0.000 0.915 12 F CB 1.382 40.395 39.000 0.022 0.000 1.208 12 F HN 0.387 nan 8.300 nan 0.000 0.453 13 D N 2.295 122.799 120.400 0.173 0.000 2.339 13 D HA 0.395 5.059 4.640 0.038 0.000 0.245 13 D C -0.701 175.621 176.300 0.037 0.000 1.115 13 D CA 0.267 54.303 54.000 0.060 0.000 0.917 13 D CB 2.091 42.961 40.800 0.117 0.000 1.192 13 D HN 0.450 nan 8.370 nan 0.000 0.428 14 I N 1.166 121.600 120.570 -0.228 0.000 2.656 14 I HA 0.413 4.606 4.170 0.038 0.000 0.292 14 I C -1.688 174.090 176.117 -0.564 0.000 1.144 14 I CA -0.619 60.520 61.300 -0.267 0.000 1.038 14 I CB 1.191 38.950 38.000 -0.401 0.000 1.244 14 I HN 0.158 nan 8.210 nan 0.000 0.420 15 F N 4.473 124.375 119.950 -0.081 0.000 2.576 15 F HA 0.405 4.955 4.527 0.037 0.000 0.313 15 F C -0.203 175.639 175.800 0.070 0.000 1.078 15 F CA -0.602 57.367 58.000 -0.052 0.000 0.921 15 F CB 1.506 40.503 39.000 -0.006 0.000 1.232 15 F HN 0.517 nan 8.300 nan 0.000 0.459 16 D N 0.628 121.174 120.400 0.244 0.000 2.414 16 D HA 0.076 4.739 4.640 0.038 0.000 0.251 16 D C 0.883 177.204 176.300 0.034 0.000 1.252 16 D CA -0.240 53.792 54.000 0.055 0.000 0.999 16 D CB 0.600 41.385 40.800 -0.026 0.000 1.093 16 D HN 0.439 nan 8.370 nan 0.000 0.515 17 I N -0.385 120.136 120.570 -0.082 0.000 2.916 17 I HA -0.090 4.104 4.170 0.038 0.000 0.267 17 I C 1.149 177.270 176.117 0.006 0.000 1.263 17 I CA 0.818 62.094 61.300 -0.041 0.000 1.471 17 I CB -0.813 37.135 38.000 -0.086 0.000 1.089 17 I HN 0.399 nan 8.210 nan 0.000 0.468 18 N N 0.422 119.148 118.700 0.043 0.000 2.238 18 N HA 0.047 4.810 4.740 0.038 0.000 0.222 18 N C 0.061 175.698 175.510 0.212 0.000 1.133 18 N CA 0.104 53.219 53.050 0.109 0.000 0.854 18 N CB 0.083 38.645 38.487 0.125 0.000 1.041 18 N HN 0.152 nan 8.380 nan 0.000 0.510 19 Q N -1.121 118.778 119.800 0.165 0.000 2.489 19 Q HA -0.210 4.153 4.340 0.038 0.000 0.259 19 Q C -0.879 175.329 176.000 0.347 0.000 0.934 19 Q CA 0.925 56.855 55.803 0.210 0.000 1.131 19 Q CB -1.829 26.960 28.738 0.085 0.000 1.472 19 Q HN 0.388 nan 8.270 nan 0.000 0.560 20 K N 0.656 121.151 120.400 0.159 0.000 2.270 20 K HA 0.474 4.817 4.320 0.038 0.000 0.276 20 K C 0.512 177.191 176.600 0.132 0.000 1.023 20 K CA 0.154 56.439 56.287 -0.002 0.000 0.955 20 K CB 0.893 33.295 32.500 -0.163 0.000 0.975 20 K HN 0.409 nan 8.250 nan 0.000 0.471 21 C N 0.532 119.856 119.300 0.041 0.000 2.423 21 C HA 0.649 5.132 4.460 0.038 0.000 0.378 21 C C -0.296 174.721 174.990 0.044 0.000 1.244 21 C CA -1.250 57.630 59.018 -0.229 0.000 1.978 21 C CB -0.010 27.484 27.740 -0.410 0.000 2.252 21 C HN 0.496 nan 8.230 nan 0.000 0.526 22 F N 1.448 121.298 119.950 -0.167 0.000 2.404 22 F HA 0.636 5.183 4.527 0.033 0.000 0.339 22 F C 0.587 176.318 175.800 -0.115 0.000 1.105 22 F CA -1.217 56.707 58.000 -0.127 0.000 1.087 22 F CB 1.337 40.247 39.000 -0.151 0.000 1.143 22 F HN 0.784 nan 8.300 nan 0.000 0.491 23 V N 1.965 121.930 119.914 0.085 0.000 2.914 23 V HA 0.642 4.785 4.120 0.038 0.000 0.314 23 V C -1.180 174.857 176.094 -0.094 0.000 1.084 23 V CA -1.152 61.148 62.300 0.000 0.000 0.963 23 V CB 2.060 33.888 31.823 0.008 0.000 1.025 23 V HN 0.538 nan 8.190 nan 0.000 0.432 24 L N 2.593 123.709 121.223 -0.178 0.000 2.334 24 L HA 0.435 4.798 4.340 0.038 0.000 0.286 24 L C 1.385 178.151 176.870 -0.173 0.000 1.108 24 L CA 0.665 55.334 54.840 -0.285 0.000 0.875 24 L CB 0.190 41.867 42.059 -0.637 0.000 1.246 24 L HN 1.027 nan 8.230 nan 0.000 0.439 25 E N 2.062 122.185 120.200 -0.129 0.000 2.072 25 E HA -0.073 4.300 4.350 0.038 0.000 0.191 25 E C 0.129 176.686 176.600 -0.071 0.000 0.985 25 E CA 1.015 57.367 56.400 -0.080 0.000 0.801 25 E CB 0.330 29.989 29.700 -0.069 0.000 0.750 25 E HN 0.721 nan 8.360 nan 0.000 0.452 26 S N -1.909 113.736 115.700 -0.091 0.000 2.607 26 S HA 0.333 4.826 4.470 0.038 0.000 0.273 26 S C -2.491 172.053 174.600 -0.093 0.000 1.148 26 S CA -1.271 56.887 58.200 -0.070 0.000 0.833 26 S CB 1.603 64.772 63.200 -0.051 0.000 1.130 26 S HN -0.195 nan 8.310 nan 0.000 0.470 27 P HA -0.026 nan 4.420 nan 0.000 0.222 27 P C 1.005 178.263 177.300 -0.070 0.000 1.142 27 P CA 1.533 64.596 63.100 -0.062 0.000 0.788 27 P CB -0.232 31.459 31.700 -0.016 0.000 0.767 28 T N -6.270 108.243 114.554 -0.068 0.000 3.084 28 T HA 0.246 4.619 4.350 0.038 0.000 0.270 28 T C 0.280 174.927 174.700 -0.088 0.000 1.008 28 T CA -0.328 61.734 62.100 -0.064 0.000 0.900 28 T CB 0.010 68.851 68.868 -0.045 0.000 1.084 28 T HN 0.013 nan 8.240 nan 0.000 0.538 29 Q N 0.882 120.614 119.800 -0.114 0.000 2.263 29 Q HA 0.570 4.933 4.340 0.038 0.000 0.262 29 Q C -1.696 174.202 176.000 -0.170 0.000 0.984 29 Q CA -0.688 55.038 55.803 -0.130 0.000 0.813 29 Q CB 1.641 30.319 28.738 -0.099 0.000 1.299 29 Q HN 0.361 nan 8.270 nan 0.000 0.428 30 L N 3.630 124.722 121.223 -0.219 0.000 2.375 30 L HA 0.672 5.035 4.340 0.038 0.000 0.271 30 L C -0.038 176.692 176.870 -0.232 0.000 1.107 30 L CA -0.803 53.873 54.840 -0.274 0.000 0.806 30 L CB 1.288 43.074 42.059 -0.455 0.000 1.146 30 L HN 0.529 nan 8.230 nan 0.000 0.447 31 V N -0.145 119.666 119.914 -0.173 0.000 2.960 31 V HA 0.946 5.089 4.120 0.038 0.000 0.315 31 V C -0.370 175.695 176.094 -0.047 0.000 1.087 31 V CA -0.777 61.457 62.300 -0.109 0.000 0.982 31 V CB 1.773 33.561 31.823 -0.058 0.000 1.039 31 V HN 0.797 nan 8.190 nan 0.000 0.437 32 A N 3.686 126.510 122.820 0.006 0.000 2.318 32 A HA 0.964 5.307 4.320 0.038 0.000 0.324 32 A C -0.899 176.697 177.584 0.020 0.000 1.170 32 A CA -0.549 51.553 52.037 0.108 0.000 0.810 32 A CB 0.894 20.010 19.000 0.194 0.000 1.198 32 A HN 1.657 nan 8.150 nan 0.000 0.484 33 L N -0.333 120.890 121.223 -0.001 0.000 2.491 33 L HA 0.530 4.893 4.340 0.038 0.000 0.254 33 L C -0.527 176.278 176.870 -0.108 0.000 1.048 33 L CA -0.966 53.837 54.840 -0.060 0.000 0.855 33 L CB 0.639 42.708 42.059 0.018 0.000 1.466 33 L HN 0.564 nan 8.230 nan 0.000 0.409 34 H N 1.862 120.991 119.070 0.098 0.000 2.911 34 H HA 0.368 4.947 4.556 0.039 0.000 0.273 34 H C -0.600 174.784 175.328 0.093 0.000 1.157 34 H CA -0.173 55.938 56.048 0.105 0.000 1.402 34 H CB 1.300 31.108 29.762 0.077 0.000 1.463 34 H HN 0.450 nan 8.280 nan 0.000 0.475 35 L N 3.815 125.152 121.223 0.190 0.000 2.281 35 L HA 0.118 4.481 4.340 0.038 0.000 0.285 35 L C -0.084 176.866 176.870 0.133 0.000 1.074 35 L CA 0.212 55.133 54.840 0.136 0.000 0.817 35 L CB 0.690 42.817 42.059 0.114 0.000 1.168 35 L HN 0.617 nan 8.230 nan 0.000 0.434 36 Q N 2.003 121.864 119.800 0.101 0.000 2.694 36 Q HA 0.356 4.719 4.340 0.038 0.000 0.353 36 Q C 0.354 176.389 176.000 0.058 0.000 0.704 36 Q CA 0.277 56.127 55.803 0.079 0.000 0.917 36 Q CB 0.556 29.340 28.738 0.077 0.000 1.208 36 Q HN 0.728 nan 8.270 nan 0.000 0.503 37 G N 0.557 109.384 108.800 0.046 0.000 2.665 37 G HA2 -0.322 3.661 3.960 0.038 0.000 0.326 37 G HA3 -0.322 3.661 3.960 0.038 0.000 0.326 37 G C -1.641 173.278 174.900 0.032 0.000 1.231 37 G CA 0.663 45.783 45.100 0.035 0.000 0.992 37 G HN 0.905 nan 8.290 nan 0.000 0.549 38 P HA 0.860 nan 4.420 nan 0.000 0.178 38 P C -0.665 176.651 177.300 0.027 0.000 1.854 38 P CA 1.261 64.377 63.100 0.026 0.000 1.384 38 P CB 1.047 32.760 31.700 0.021 0.000 1.533 39 S N -0.544 115.174 115.700 0.031 0.000 2.588 39 S HA 0.558 5.051 4.470 0.038 0.000 0.269 39 S C 1.120 175.739 174.600 0.032 0.000 1.157 39 S CA 0.564 58.782 58.200 0.031 0.000 0.824 39 S CB 1.437 64.657 63.200 0.034 0.000 1.126 39 S HN 0.427 nan 8.310 nan 0.000 0.464 40 S N 0.773 116.491 115.700 0.030 0.000 2.575 40 S HA 0.234 4.727 4.470 0.038 0.000 0.215 40 S C 0.364 174.987 174.600 0.039 0.000 0.966 40 S CA -0.196 58.023 58.200 0.031 0.000 0.911 40 S CB -0.116 63.100 63.200 0.027 0.000 0.780 40 S HN 0.463 nan 8.310 nan 0.000 0.514 41 S N 2.696 118.421 115.700 0.041 0.000 2.537 41 S HA 0.168 4.661 4.470 0.038 0.000 0.286 41 S C -0.138 174.495 174.600 0.055 0.000 1.299 41 S CA -0.166 58.062 58.200 0.047 0.000 1.067 41 S CB 0.440 63.664 63.200 0.041 0.000 0.864 41 S HN 0.553 nan 8.310 nan 0.000 0.494 42 Q N 1.972 121.815 119.800 0.072 0.000 2.325 42 Q HA 0.266 4.629 4.340 0.038 0.000 0.262 42 Q C -0.306 175.746 176.000 0.086 0.000 0.968 42 Q CA -0.558 55.294 55.803 0.081 0.000 0.877 42 Q CB 1.556 30.355 28.738 0.101 0.000 1.253 42 Q HN 0.513 nan 8.270 nan 0.000 0.448 43 K N 1.949 122.382 120.400 0.054 0.000 2.451 43 K HA 0.091 4.434 4.320 0.038 0.000 0.280 43 K C -0.656 175.968 176.600 0.041 0.000 1.020 43 K CA -0.181 56.118 56.287 0.020 0.000 1.008 43 K CB 0.569 33.057 32.500 -0.020 0.000 0.917 43 K HN 0.340 nan 8.250 nan 0.000 0.478 44 V N 5.910 125.845 119.914 0.035 0.000 2.530 44 V HA 0.180 4.323 4.120 0.038 0.000 0.282 44 V C 0.609 176.699 176.094 -0.007 0.000 1.048 44 V CA -0.174 62.168 62.300 0.071 0.000 0.997 44 V CB 0.964 32.839 31.823 0.087 0.000 0.987 44 V HN 0.791 nan 8.190 nan 0.000 0.477 45 R N 4.303 124.815 120.500 0.019 0.000 2.720 45 R HA 0.660 5.023 4.340 0.038 0.000 0.272 45 R C -1.077 175.227 176.300 0.007 0.000 0.991 45 R CA -0.850 55.245 56.100 -0.009 0.000 1.010 45 R CB 1.760 32.059 30.300 -0.002 0.000 1.141 45 R HN 0.530 nan 8.270 nan 0.000 0.494 46 L N 1.709 122.942 121.223 0.017 0.000 2.307 46 L HA 0.329 4.692 4.340 0.038 0.000 0.284 46 L C 0.031 176.938 176.870 0.061 0.000 1.023 46 L CA -0.830 54.016 54.840 0.010 0.000 0.810 46 L CB 1.333 43.377 42.059 -0.025 0.000 1.231 46 L HN 0.365 nan 8.230 nan 0.000 0.423 47 N N 4.033 122.739 118.700 0.010 0.000 2.500 47 N HA 0.348 5.111 4.740 0.038 0.000 0.236 47 N C -0.632 174.948 175.510 0.116 0.000 1.022 47 N CA -0.240 52.841 53.050 0.052 0.000 0.935 47 N CB 0.671 39.161 38.487 0.006 0.000 1.147 47 N HN 0.459 nan 8.380 nan 0.000 0.512 48 I N 2.147 122.844 120.570 0.212 0.000 2.308 48 I HA 0.194 4.387 4.170 0.038 0.000 0.293 48 I C 0.615 176.856 176.117 0.207 0.000 1.078 48 I CA -0.670 60.768 61.300 0.230 0.000 1.292 48 I CB 0.742 38.916 38.000 0.290 0.000 1.423 48 I HN 0.333 nan 8.210 nan 0.000 0.493 49 A N 7.641 130.603 122.820 0.237 0.000 2.302 49 A HA 0.448 4.791 4.320 0.038 0.000 0.295 49 A C -0.529 177.061 177.584 0.010 0.000 1.235 49 A CA -0.435 51.659 52.037 0.095 0.000 0.876 49 A CB 0.438 19.626 19.000 0.313 0.000 1.133 49 A HN 0.637 nan 8.150 nan 0.000 0.533 50 L N 3.592 124.695 121.223 -0.201 0.000 2.305 50 L HA 0.559 4.922 4.340 0.038 0.000 0.281 50 L C -0.974 175.703 176.870 -0.323 0.000 1.085 50 L CA 0.112 54.885 54.840 -0.112 0.000 0.813 50 L CB 0.148 42.169 42.059 -0.063 0.000 1.157 50 L HN 0.618 nan 8.230 nan 0.000 0.436 51 Y N 3.985 124.262 120.300 -0.039 0.000 2.487 51 Y HA 0.622 5.196 4.550 0.041 0.000 0.337 51 Y C 0.101 176.070 175.900 0.115 0.000 1.076 51 Y CA -0.718 57.404 58.100 0.036 0.000 1.115 51 Y CB 1.538 40.027 38.460 0.049 0.000 1.235 51 Y HN 0.439 nan 8.280 nan 0.000 0.468 52 R N 2.557 123.228 120.500 0.285 0.000 2.393 52 R HA 0.400 4.763 4.340 0.038 0.000 0.310 52 R C -2.769 173.727 176.300 0.326 0.000 0.968 52 R CA -2.011 54.240 56.100 0.253 0.000 0.867 52 R CB 1.119 31.504 30.300 0.143 0.000 1.124 52 R HN 0.308 nan 8.270 nan 0.000 0.450 53 P HA 0.073 nan 4.420 nan 0.000 0.269 53 P C -0.287 177.025 177.300 0.020 0.000 1.209 53 P CA 0.087 63.256 63.100 0.116 0.000 0.776 53 P CB 0.674 32.435 31.700 0.102 0.000 0.876 61 G N 1.705 110.512 108.800 0.012 0.000 2.428 61 G HA2 0.657 4.640 3.960 0.038 0.000 0.320 61 G HA3 0.657 4.640 3.960 0.038 0.000 0.320 61 G C -0.183 174.693 174.900 -0.041 0.000 1.098 61 G CA 0.256 45.356 45.100 -0.000 0.000 0.984 61 G HN 1.741 nan 8.290 nan 0.000 0.444 62 T N -0.461 114.004 114.554 -0.148 0.000 3.293 62 T HA 0.565 4.938 4.350 0.038 0.000 0.320 62 T C 0.006 174.465 174.700 -0.401 0.000 0.995 62 T CA -0.521 61.352 62.100 -0.379 0.000 1.041 62 T CB 1.517 69.895 68.868 -0.817 0.000 1.058 62 T HN 0.700 nan 8.240 nan 0.000 0.453 63 G N 2.767 111.430 108.800 -0.228 0.000 2.356 63 G HA2 0.392 4.375 3.960 0.038 0.000 0.300 63 G HA3 0.392 4.375 3.960 0.038 0.000 0.300 63 G C 0.087 174.957 174.900 -0.051 0.000 1.107 63 G CA -0.581 44.459 45.100 -0.100 0.000 0.960 63 G HN 0.810 nan 8.290 nan 0.000 0.418 64 Q N 2.093 121.872 119.800 -0.034 0.000 2.301 64 Q HA 0.163 4.526 4.340 0.038 0.000 0.262 64 Q C -0.131 175.999 176.000 0.216 0.000 1.168 64 Q CA 0.771 56.659 55.803 0.142 0.000 0.908 64 Q CB 0.490 29.309 28.738 0.136 0.000 1.348 64 Q HN 0.515 nan 8.270 nan 0.000 0.441 65 M N 5.070 124.865 119.600 0.325 0.000 2.291 65 M HA 0.223 4.726 4.480 0.038 0.000 0.202 65 M C -2.605 173.858 176.300 0.271 0.000 0.985 65 M CA -1.564 53.883 55.300 0.244 0.000 0.993 65 M CB 2.347 35.047 32.600 0.167 0.000 2.723 65 M HN 0.174 nan 8.290 nan 0.000 0.402 66 P HA 0.367 nan 4.420 nan 0.000 0.281 66 P C -0.957 176.351 177.300 0.012 0.000 1.252 66 P CA -0.297 62.738 63.100 -0.107 0.000 0.778 66 P CB 1.099 32.597 31.700 -0.337 0.000 0.895 67 V N -0.086 119.833 119.914 0.009 0.000 3.078 67 V HA 0.952 5.095 4.120 0.038 0.000 0.311 67 V C -0.784 175.427 176.094 0.196 0.000 1.138 67 V CA -1.514 60.909 62.300 0.205 0.000 1.007 67 V CB 1.716 33.678 31.823 0.232 0.000 1.045 67 V HN 0.633 nan 8.190 nan 0.000 0.432 68 A N 3.107 126.136 122.820 0.349 0.000 2.325 68 A HA 0.914 5.257 4.320 0.038 0.000 0.333 68 A C -0.675 177.137 177.584 0.381 0.000 1.155 68 A CA -0.837 51.426 52.037 0.377 0.000 0.814 68 A CB 1.254 20.456 19.000 0.337 0.000 1.206 68 A HN 1.054 nan 8.150 nan 0.000 0.482 69 L N 2.649 124.064 121.223 0.320 0.000 2.301 69 L HA 0.489 4.852 4.340 0.038 0.000 0.278 69 L C 0.722 177.567 176.870 -0.043 0.000 1.022 69 L CA -0.511 54.343 54.840 0.023 0.000 0.854 69 L CB 1.318 43.178 42.059 -0.332 0.000 1.226 69 L HN 0.838 nan 8.230 nan 0.000 0.429 70 G N 3.965 112.604 108.800 -0.269 0.000 2.372 70 G HA2 0.476 4.459 3.960 0.038 0.000 0.283 70 G HA3 0.476 4.459 3.960 0.038 0.000 0.283 70 G C -0.095 174.595 174.900 -0.348 0.000 1.177 70 G CA -0.526 44.084 45.100 -0.816 0.000 0.842 70 G HN 0.341 nan 8.290 nan 0.000 0.503 71 I N 2.042 122.442 120.570 -0.284 0.000 2.294 71 I HA 0.151 4.344 4.170 0.038 0.000 0.295 71 I C 0.842 176.974 176.117 0.025 0.000 1.098 71 I CA -0.782 60.470 61.300 -0.080 0.000 1.277 71 I CB 0.548 38.507 38.000 -0.068 0.000 1.434 71 I HN 0.477 nan 8.210 nan 0.000 0.498 72 K N 4.808 125.222 120.400 0.023 0.000 2.453 72 K HA 0.238 4.581 4.320 0.038 0.000 0.280 72 K C 1.193 177.790 176.600 -0.005 0.000 1.045 72 K CA 1.023 57.308 56.287 -0.004 0.000 1.059 72 K CB 0.244 32.737 32.500 -0.012 0.000 0.901 72 K HN 0.888 nan 8.250 nan 0.000 0.475 73 G N 3.650 112.400 108.800 -0.084 0.000 2.199 73 G HA2 -0.287 3.696 3.960 0.038 0.000 0.254 73 G HA3 -0.287 3.696 3.960 0.038 0.000 0.254 73 G C 0.256 174.961 174.900 -0.326 0.000 0.982 73 G CA 0.442 45.406 45.100 -0.228 0.000 0.632 73 G HN 0.724 nan 8.290 nan 0.000 0.529 74 Y N -0.158 120.108 120.300 -0.057 0.000 2.481 74 Y HA 0.430 5.003 4.550 0.039 0.000 0.247 74 Y C 1.338 177.213 175.900 -0.042 0.000 1.151 74 Y CA 0.176 58.249 58.100 -0.046 0.000 1.238 74 Y CB 0.771 39.202 38.460 -0.049 0.000 1.179 74 Y HN 0.117 nan 8.280 nan 0.000 0.524 75 K N 0.357 120.797 120.400 0.067 0.000 3.117 75 K HA -0.176 4.167 4.320 0.038 0.000 0.269 75 K C -1.212 175.429 176.600 0.067 0.000 1.098 75 K CA 0.579 56.895 56.287 0.047 0.000 0.785 75 K CB -2.116 30.413 32.500 0.049 0.000 1.242 75 K HN 0.315 nan 8.250 nan 0.000 0.491 76 L N -0.156 121.076 121.223 0.014 0.000 2.354 76 L HA 0.596 4.959 4.340 0.038 0.000 0.269 76 L C -0.233 176.582 176.870 -0.092 0.000 1.005 76 L CA -1.165 53.697 54.840 0.036 0.000 0.819 76 L CB 1.397 43.465 42.059 0.014 0.000 1.311 76 L HN -0.038 nan 8.230 nan 0.000 0.423 77 Y N 0.925 121.281 120.300 0.094 0.000 2.485 77 Y HA 0.491 5.062 4.550 0.035 0.000 0.345 77 Y C 0.199 176.232 175.900 0.222 0.000 0.998 77 Y CA -0.747 57.437 58.100 0.140 0.000 1.059 77 Y CB 2.145 40.658 38.460 0.088 0.000 1.234 77 Y HN 0.386 nan 8.280 nan 0.000 0.461 78 M N 2.722 122.504 119.600 0.304 0.000 2.243 78 M HA 0.340 4.843 4.480 0.038 0.000 0.341 78 M C -0.193 176.355 176.300 0.413 0.000 1.130 78 M CA 0.277 55.716 55.300 0.231 0.000 1.162 78 M CB 0.722 33.330 32.600 0.014 0.000 1.497 78 M HN 0.748 nan 8.290 nan 0.000 0.456 79 S N 1.285 117.112 115.700 0.211 0.000 2.579 79 S HA 0.634 5.127 4.470 0.038 0.000 0.272 79 S C -1.288 173.287 174.600 -0.041 0.000 1.141 79 S CA -1.081 57.107 58.200 -0.020 0.000 0.843 79 S CB 1.608 64.547 63.200 -0.434 0.000 1.122 79 S HN 0.792 nan 8.310 nan 0.000 0.468 80 C N 2.373 121.573 119.300 -0.167 0.000 2.322 80 C HA 0.932 5.415 4.460 0.038 0.000 0.324 80 C C 0.183 175.085 174.990 -0.146 0.000 1.284 80 C CA -0.328 58.566 59.018 -0.207 0.000 1.606 80 C CB 0.058 27.662 27.740 -0.227 0.000 2.251 80 C HN 0.995 nan 8.230 nan 0.000 0.502 81 V N 1.956 121.720 119.914 -0.250 0.000 3.114 81 V HA 0.718 4.861 4.120 0.038 0.000 0.308 81 V C -0.684 175.310 176.094 -0.168 0.000 1.168 81 V CA -0.932 61.324 62.300 -0.074 0.000 1.015 81 V CB 1.833 33.598 31.823 -0.096 0.000 1.050 81 V HN 0.732 nan 8.190 nan 0.000 0.433 82 M N 2.827 122.457 119.600 0.050 0.000 2.200 82 M HA 0.617 5.120 4.480 0.038 0.000 0.355 82 M C 0.051 176.310 176.300 -0.069 0.000 1.283 82 M CA 0.760 56.051 55.300 -0.015 0.000 1.124 82 M CB 0.904 33.546 32.600 0.069 0.000 1.625 82 M HN 1.087 nan 8.290 nan 0.000 0.463 83 S N 4.122 119.762 115.700 -0.100 0.000 2.659 83 S HA 0.728 5.221 4.470 0.038 0.000 0.312 83 S C 0.247 174.813 174.600 -0.058 0.000 1.114 83 S CA 0.228 58.383 58.200 -0.075 0.000 1.063 83 S CB 0.155 63.303 63.200 -0.087 0.000 0.996 83 S HN 1.361 nan 8.310 nan 0.000 0.478 84 G N 3.926 112.703 108.800 -0.038 0.000 2.574 84 G HA2 -0.322 3.661 3.960 0.038 0.000 0.301 84 G HA3 -0.322 3.661 3.960 0.038 0.000 0.301 84 G C 0.673 175.560 174.900 -0.022 0.000 1.166 84 G CA 1.011 46.095 45.100 -0.026 0.000 0.971 84 G HN 1.747 nan 8.290 nan 0.000 0.542 85 T N -1.394 113.148 114.554 -0.019 0.000 3.228 85 T HA 0.606 4.979 4.350 0.038 0.000 0.278 85 T C 0.165 174.852 174.700 -0.022 0.000 1.014 85 T CA 0.874 62.969 62.100 -0.010 0.000 0.904 85 T CB 0.571 69.443 68.868 0.006 0.000 1.110 85 T HN 0.644 nan 8.240 nan 0.000 0.541 86 E N 2.026 122.188 120.200 -0.064 0.000 2.234 86 E HA 0.408 4.781 4.350 0.038 0.000 0.266 86 E C -2.987 173.442 176.600 -0.285 0.000 0.877 86 E CA -2.709 53.618 56.400 -0.122 0.000 0.758 86 E CB 2.275 31.933 29.700 -0.070 0.000 1.170 86 E HN 0.121 nan 8.360 nan 0.000 0.415 87 P HA 0.032 nan 4.420 nan 0.000 0.268 87 P C -1.034 175.837 177.300 -0.715 0.000 1.204 87 P CA 0.170 62.627 63.100 -1.071 0.000 0.768 87 P CB 0.684 31.208 31.700 -1.960 0.000 0.842 88 T N 3.153 117.340 114.554 -0.612 0.000 2.952 88 T HA 0.383 4.756 4.350 0.038 0.000 0.305 88 T C -0.831 173.707 174.700 -0.270 0.000 1.064 88 T CA -0.502 61.407 62.100 -0.319 0.000 1.008 88 T CB 0.927 69.665 68.868 -0.216 0.000 1.078 88 T HN 0.116 nan 8.240 nan 0.000 0.459 89 L N 4.346 125.481 121.223 -0.146 0.000 2.290 89 L HA 0.534 4.897 4.340 0.038 0.000 0.284 89 L C 0.071 176.890 176.870 -0.085 0.000 1.078 89 L CA 0.321 55.113 54.840 -0.080 0.000 0.815 89 L CB 0.470 42.506 42.059 -0.038 0.000 1.162 89 L HN 0.784 nan 8.230 nan 0.000 0.435 90 Q N 4.299 124.060 119.800 -0.066 0.000 2.528 90 Q HA 0.728 5.091 4.340 0.038 0.000 0.289 90 Q C -1.738 174.250 176.000 -0.021 0.000 1.091 90 Q CA -1.060 54.709 55.803 -0.057 0.000 0.797 90 Q CB 1.881 30.580 28.738 -0.064 0.000 1.466 90 Q HN 0.593 nan 8.270 nan 0.000 0.436 91 L N 1.001 122.214 121.223 -0.018 0.000 2.341 91 L HA 0.566 4.929 4.340 0.038 0.000 0.278 91 L C -0.593 176.313 176.870 0.061 0.000 1.005 91 L CA -0.601 54.251 54.840 0.019 0.000 0.818 91 L CB 1.843 43.878 42.059 -0.040 0.000 1.259 91 L HN 0.696 nan 8.230 nan 0.000 0.418 92 E N 2.148 122.441 120.200 0.155 0.000 2.222 92 E HA 0.291 4.664 4.350 0.038 0.000 0.267 92 E C -1.158 175.561 176.600 0.199 0.000 0.884 92 E CA -0.826 55.685 56.400 0.185 0.000 0.764 92 E CB 2.426 32.300 29.700 0.290 0.000 1.169 92 E HN 0.496 nan 8.360 nan 0.000 0.413 93 E N 1.358 121.641 120.200 0.138 0.000 2.328 93 E HA 0.289 4.662 4.350 0.038 0.000 0.265 93 E C -0.842 175.843 176.600 0.141 0.000 1.057 93 E CA 0.009 56.482 56.400 0.123 0.000 0.916 93 E CB 0.678 30.427 29.700 0.082 0.000 0.993 93 E HN 0.399 nan 8.360 nan 0.000 0.446 94 A N 4.314 127.224 122.820 0.150 0.000 2.547 94 A HA 0.314 4.657 4.320 0.038 0.000 0.297 94 A C -0.938 176.679 177.584 0.055 0.000 1.056 94 A CA -0.992 51.075 52.037 0.050 0.000 0.688 94 A CB 1.354 20.276 19.000 -0.130 0.000 1.282 94 A HN 0.484 nan 8.150 nan 0.000 0.400 95 D N 0.377 120.754 120.400 -0.039 0.000 2.411 95 D HA 0.362 5.025 4.640 0.038 0.000 0.251 95 D C 0.302 176.506 176.300 -0.161 0.000 1.201 95 D CA -0.034 53.944 54.000 -0.035 0.000 0.996 95 D CB 1.077 41.848 40.800 -0.047 0.000 1.101 95 D HN 0.253 nan 8.370 nan 0.000 0.504 96 V N 1.258 121.103 119.914 -0.115 0.000 2.521 96 V HA 0.033 4.176 4.120 0.038 0.000 0.286 96 V C 0.576 176.499 176.094 -0.285 0.000 1.034 96 V CA 0.256 62.420 62.300 -0.227 0.000 1.045 96 V CB 0.151 31.865 31.823 -0.181 0.000 0.974 96 V HN 0.321 nan 8.190 nan 0.000 0.480 97 M N 5.262 124.688 119.600 -0.290 0.000 2.088 97 M HA 0.377 4.880 4.480 0.038 0.000 0.346 97 M C 1.232 177.540 176.300 0.013 0.000 1.111 97 M CA -0.197 55.011 55.300 -0.153 0.000 1.017 97 M CB 1.208 33.685 32.600 -0.205 0.000 1.568 97 M HN 0.619 nan 8.290 nan 0.000 0.445 98 R N 1.995 122.470 120.500 -0.042 0.000 2.075 98 R HA -0.030 4.333 4.340 0.038 0.000 0.232 98 R C -0.447 175.977 176.300 0.207 0.000 1.126 98 R CA 1.213 57.328 56.100 0.024 0.000 0.963 98 R CB 0.432 30.712 30.300 -0.034 0.000 0.858 98 R HN 0.615 nan 8.270 nan 0.000 0.435 99 D N 0.617 121.110 120.400 0.156 0.000 2.505 99 D HA 0.262 4.925 4.640 0.038 0.000 0.249 99 D C -0.765 175.618 176.300 0.139 0.000 1.082 99 D CA -0.437 53.665 54.000 0.170 0.000 0.839 99 D CB 2.087 42.943 40.800 0.094 0.000 1.317 99 D HN 0.044 nan 8.370 nan 0.000 0.497 100 I N 2.884 123.554 120.570 0.167 0.000 2.405 100 I HA 0.133 4.326 4.170 0.038 0.000 0.280 100 I C 0.038 176.235 176.117 0.134 0.000 1.027 100 I CA -0.537 60.837 61.300 0.123 0.000 1.161 100 I CB 0.976 39.031 38.000 0.092 0.000 1.300 100 I HN 0.324 nan 8.210 nan 0.000 0.463 101 D N 2.596 123.041 120.400 0.074 0.000 2.692 101 D HA 0.119 4.782 4.640 0.038 0.000 0.290 101 D C -0.034 176.275 176.300 0.015 0.000 1.455 101 D CA -0.195 53.824 54.000 0.031 0.000 0.796 101 D CB 0.367 41.182 40.800 0.025 0.000 1.131 101 D HN 0.322 nan 8.370 nan 0.000 0.467 102 S N -1.780 113.935 115.700 0.025 0.000 2.579 102 S HA 0.418 4.911 4.470 0.038 0.000 0.272 102 S C 0.796 175.396 174.600 0.000 0.000 1.141 102 S CA -0.567 57.637 58.200 0.006 0.000 0.843 102 S CB 1.636 64.840 63.200 0.007 0.000 1.122 102 S HN -0.190 nan 8.310 nan 0.000 0.468 103 V N 1.534 121.434 119.914 -0.023 0.000 2.392 103 V HA -0.169 3.974 4.120 0.038 0.000 0.249 103 V C 2.766 178.822 176.094 -0.063 0.000 1.059 103 V CA 2.426 64.697 62.300 -0.048 0.000 1.051 103 V CB -1.018 30.764 31.823 -0.067 0.000 0.658 103 V HN 1.034 nan 8.190 nan 0.000 0.455 104 E N 0.045 120.217 120.200 -0.047 0.000 2.038 104 E HA -0.233 4.140 4.350 0.038 0.000 0.195 104 E C 2.171 178.739 176.600 -0.054 0.000 1.000 104 E CA 1.586 57.953 56.400 -0.054 0.000 0.803 104 E CB -0.129 29.555 29.700 -0.026 0.000 0.750 104 E HN 0.565 nan 8.360 nan 0.000 0.448 105 L N 0.297 121.527 121.223 0.013 0.000 2.291 105 L HA -0.081 4.282 4.340 0.038 0.000 0.214 105 L C 2.365 179.266 176.870 0.051 0.000 1.120 105 L CA 0.798 55.701 54.840 0.105 0.000 0.799 105 L CB -0.126 42.009 42.059 0.127 0.000 0.925 105 L HN 0.116 nan 8.230 nan 0.000 0.446 106 T N -0.122 114.418 114.554 -0.022 0.000 2.977 106 T HA -0.174 4.199 4.350 0.038 0.000 0.271 106 T C 1.856 176.431 174.700 -0.208 0.000 1.105 106 T CA 1.004 63.057 62.100 -0.077 0.000 1.116 106 T CB -0.289 68.567 68.868 -0.020 0.000 0.878 106 T HN 0.492 nan 8.240 nan 0.000 0.509 107 R N 0.461 120.805 120.500 -0.259 0.000 2.170 107 R HA -0.099 4.264 4.340 0.038 0.000 0.242 107 R C 1.361 177.367 176.300 -0.490 0.000 1.145 107 R CA 1.574 57.442 56.100 -0.387 0.000 0.984 107 R CB -0.855 29.167 30.300 -0.463 0.000 0.869 107 R HN 0.339 nan 8.270 nan 0.000 0.455 108 F N 1.020 120.848 119.950 -0.204 0.000 2.789 108 F HA 0.280 4.830 4.527 0.037 0.000 0.300 108 F C 0.770 176.429 175.800 -0.234 0.000 1.132 108 F CA -0.211 57.703 58.000 -0.143 0.000 1.404 108 F CB 0.279 39.197 39.000 -0.136 0.000 1.114 108 F HN -0.088 nan 8.300 nan 0.000 0.584 109 I N 0.462 120.832 120.570 -0.334 0.000 2.353 109 I HA 0.196 4.389 4.170 0.038 0.000 0.293 109 I C -0.547 175.155 176.117 -0.692 0.000 0.992 109 I CA -0.664 60.334 61.300 -0.505 0.000 1.268 109 I CB 0.421 37.927 38.000 -0.824 0.000 1.387 109 I HN -0.188 nan 8.210 nan 0.000 0.478 110 F N 5.045 124.810 119.950 -0.309 0.000 2.546 110 F HA 0.440 4.982 4.527 0.025 0.000 0.320 110 F C -0.347 175.288 175.800 -0.275 0.000 1.076 110 F CA -0.797 57.092 58.000 -0.185 0.000 0.928 110 F CB 1.256 40.279 39.000 0.037 0.000 1.189 110 F HN 0.184 nan 8.300 nan 0.000 0.465 111 Y N 1.367 121.799 120.300 0.221 0.000 2.350 111 Y HA 0.348 4.920 4.550 0.036 0.000 0.340 111 Y C 0.500 176.525 175.900 0.208 0.000 1.006 111 Y CA -0.667 57.533 58.100 0.165 0.000 1.166 111 Y CB 0.756 39.271 38.460 0.093 0.000 1.168 111 Y HN 0.399 nan 8.280 nan 0.000 0.502 112 R N 4.757 125.440 120.500 0.305 0.000 2.296 112 R HA 0.370 4.733 4.340 0.038 0.000 0.323 112 R C -1.509 174.804 176.300 0.023 0.000 1.067 112 R CA -0.189 55.959 56.100 0.080 0.000 0.946 112 R CB 0.001 30.363 30.300 0.103 0.000 0.991 112 R HN 0.763 nan 8.270 nan 0.000 0.448 113 L N 5.191 126.371 121.223 -0.071 0.000 2.301 113 L HA 0.340 4.703 4.340 0.038 0.000 0.278 113 L C -0.696 176.134 176.870 -0.067 0.000 1.022 113 L CA -0.835 54.004 54.840 -0.001 0.000 0.854 113 L CB 1.416 43.531 42.059 0.093 0.000 1.226 113 L HN 0.536 nan 8.230 nan 0.000 0.429 114 D N 1.298 121.668 120.400 -0.050 0.000 2.210 114 D HA 0.261 4.924 4.640 0.038 0.000 0.249 114 D C -0.196 176.089 176.300 -0.026 0.000 1.062 114 D CA -0.103 53.863 54.000 -0.056 0.000 0.891 114 D CB 2.036 42.810 40.800 -0.042 0.000 1.186 114 D HN 0.235 nan 8.370 nan 0.000 0.432 115 S N 2.560 118.244 115.700 -0.028 0.000 2.505 115 S HA 0.244 4.737 4.470 0.038 0.000 0.280 115 S C -1.731 172.862 174.600 -0.011 0.000 1.197 115 S CA -1.122 57.068 58.200 -0.017 0.000 1.138 115 S CB 1.454 64.641 63.200 -0.021 0.000 1.010 115 S HN 0.275 nan 8.310 nan 0.000 0.480 116 P HA -0.067 nan 4.420 nan 0.000 0.217 116 P C 1.454 178.757 177.300 0.004 0.000 1.150 116 P CA 1.092 64.194 63.100 0.003 0.000 0.832 116 P CB -0.035 31.670 31.700 0.008 0.000 0.787 117 T N -0.104 114.451 114.554 0.001 0.000 2.720 117 T HA -0.158 4.215 4.350 0.038 0.000 0.268 117 T C 1.459 176.158 174.700 -0.002 0.000 1.037 117 T CA 1.390 63.491 62.100 0.000 0.000 1.144 117 T CB -0.590 68.277 68.868 -0.002 0.000 0.864 117 T HN 0.355 nan 8.240 nan 0.000 0.444 118 E N -0.054 120.142 120.200 -0.006 0.000 2.474 118 E HA 0.245 4.618 4.350 0.038 0.000 0.194 118 E C 1.459 178.056 176.600 -0.004 0.000 1.041 118 E CA 0.184 56.579 56.400 -0.008 0.000 0.874 118 E CB 0.190 29.881 29.700 -0.015 0.000 0.914 118 E HN 0.514 nan 8.360 nan 0.000 0.498 119 G N 2.854 111.654 108.800 -0.001 0.000 2.203 119 G HA2 -0.313 3.670 3.960 0.038 0.000 0.263 119 G HA3 -0.313 3.670 3.960 0.038 0.000 0.263 119 G C 0.455 175.356 174.900 0.002 0.000 1.012 119 G CA 0.982 46.086 45.100 0.006 0.000 0.749 119 G HN 0.374 nan 8.290 nan 0.000 0.512 120 T N -2.754 111.793 114.554 -0.011 0.000 2.948 120 T HA 0.810 5.183 4.350 0.038 0.000 0.285 120 T C -0.204 174.470 174.700 -0.042 0.000 1.019 120 T CA 0.072 62.163 62.100 -0.015 0.000 1.013 120 T CB 2.733 71.586 68.868 -0.025 0.000 1.117 120 T HN 0.476 nan 8.240 nan 0.000 0.533 121 T N 1.060 115.587 114.554 -0.046 0.000 2.933 121 T HA 0.587 4.960 4.350 0.038 0.000 0.305 121 T C -0.696 173.941 174.700 -0.104 0.000 1.092 121 T CA -0.895 61.114 62.100 -0.153 0.000 1.008 121 T CB 1.678 70.368 68.868 -0.298 0.000 1.102 121 T HN 0.640 nan 8.240 nan 0.000 0.469 122 R N 0.891 121.300 120.500 -0.152 0.000 2.854 122 R HA 0.700 5.063 4.340 0.038 0.000 0.271 122 R C -1.418 174.793 176.300 -0.148 0.000 0.996 122 R CA -0.891 55.240 56.100 0.051 0.000 0.961 122 R CB 1.625 32.045 30.300 0.201 0.000 1.182 122 R HN 0.442 nan 8.270 nan 0.000 0.479 123 F N 0.602 120.789 119.950 0.394 0.000 2.496 123 F HA 0.270 4.815 4.527 0.030 0.000 0.341 123 F C 0.203 176.194 175.800 0.319 0.000 1.134 123 F CA -0.628 57.537 58.000 0.276 0.000 0.968 123 F CB 1.806 40.830 39.000 0.040 0.000 1.205 123 F HN 0.382 nan 8.300 nan 0.000 0.436 124 E N 2.019 122.419 120.200 0.333 0.000 2.175 124 E HA 0.310 4.683 4.350 0.038 0.000 0.278 124 E C -0.354 176.345 176.600 0.165 0.000 0.969 124 E CA -0.486 55.852 56.400 -0.104 0.000 0.796 124 E CB 1.349 30.830 29.700 -0.364 0.000 1.104 124 E HN 0.511 nan 8.360 nan 0.000 0.395 125 S N 2.990 118.746 115.700 0.094 0.000 2.537 125 S HA 0.114 4.607 4.470 0.038 0.000 0.286 125 S C 0.923 175.468 174.600 -0.091 0.000 1.299 125 S CA 0.376 58.488 58.200 -0.146 0.000 1.067 125 S CB 0.952 64.136 63.200 -0.026 0.000 0.864 125 S HN 0.632 nan 8.310 nan 0.000 0.494 126 A N 4.911 127.565 122.820 -0.277 0.000 1.970 126 A HA 0.270 4.613 4.320 0.038 0.000 0.216 126 A C 2.254 179.790 177.584 -0.080 0.000 1.170 126 A CA 1.227 53.195 52.037 -0.114 0.000 0.645 126 A CB -1.011 17.783 19.000 -0.343 0.000 0.816 126 A HN 1.129 nan 8.150 nan 0.000 0.447 127 A N -1.507 121.215 122.820 -0.164 0.000 1.970 127 A HA 0.295 4.638 4.320 0.038 0.000 0.216 127 A C 0.569 177.932 177.584 -0.368 0.000 1.170 127 A CA 0.542 52.450 52.037 -0.215 0.000 0.645 127 A CB -0.281 18.617 19.000 -0.170 0.000 0.816 127 A HN 0.414 nan 8.150 nan 0.000 0.447 128 F N 0.374 120.237 119.950 -0.145 0.000 2.531 128 F HA 0.325 4.862 4.527 0.017 0.000 0.333 128 F C -2.598 173.263 175.800 0.101 0.000 1.292 128 F CA -2.555 55.392 58.000 -0.087 0.000 1.184 128 F CB 1.113 39.938 39.000 -0.292 0.000 1.426 128 F HN -0.039 nan 8.300 nan 0.000 0.559 129 P HA 0.112 nan 4.420 nan 0.000 0.265 129 P C 0.981 178.441 177.300 0.265 0.000 1.187 129 P CA 1.153 64.353 63.100 0.168 0.000 0.766 129 P CB 0.860 32.625 31.700 0.108 0.000 0.820 130 G N 0.256 109.132 108.800 0.127 0.000 2.195 130 G HA2 -0.209 3.774 3.960 0.038 0.000 0.246 130 G HA3 -0.209 3.774 3.960 0.038 0.000 0.246 130 G C -0.665 174.291 174.900 0.093 0.000 0.984 130 G CA -0.568 44.629 45.100 0.161 0.000 0.633 130 G HN 0.392 nan 8.290 nan 0.000 0.525 131 W N 0.083 121.387 121.300 0.006 0.000 2.478 131 W HA 0.794 5.459 4.660 0.009 0.000 0.318 131 W C -0.145 176.341 176.519 -0.056 0.000 1.062 131 W CA -0.973 56.434 57.345 0.103 0.000 1.210 131 W CB 0.762 30.282 29.460 0.100 0.000 1.325 131 W HN 0.021 nan 8.180 nan 0.000 0.496 132 F N 3.044 123.193 119.950 0.331 0.000 2.551 132 F HA 0.499 5.082 4.527 0.093 0.000 0.316 132 F C 0.384 176.380 175.800 0.326 0.000 1.089 132 F CA -1.279 56.916 58.000 0.324 0.000 0.915 132 F CB 1.117 40.248 39.000 0.218 0.000 1.186 132 F HN -0.082 nan 8.300 nan 0.000 0.456 133 I N 3.376 124.263 120.570 0.529 0.000 2.598 133 I HA 0.122 4.315 4.170 0.038 0.000 0.284 133 I C -0.042 176.358 176.117 0.472 0.000 1.140 133 I CA 0.093 61.618 61.300 0.375 0.000 1.420 133 I CB -0.033 38.066 38.000 0.164 0.000 1.387 133 I HN 0.638 nan 8.210 nan 0.000 0.553 134 C N 2.940 122.444 119.300 0.340 0.000 2.994 134 C HA 0.884 5.367 4.460 0.038 0.000 0.304 134 C C 0.164 175.294 174.990 0.234 0.000 1.273 134 C CA -0.597 58.604 59.018 0.306 0.000 1.537 134 C CB 1.176 29.030 27.740 0.190 0.000 2.001 134 C HN 0.839 nan 8.230 nan 0.000 0.471 135 T N -0.693 113.984 114.554 0.206 0.000 2.942 135 T HA 0.642 5.015 4.350 0.038 0.000 0.289 135 T C -0.006 174.739 174.700 0.075 0.000 1.044 135 T CA -0.163 62.023 62.100 0.144 0.000 1.023 135 T CB 1.479 70.471 68.868 0.208 0.000 1.123 135 T HN 1.319 nan 8.240 nan 0.000 0.512 136 S N 0.012 115.742 115.700 0.051 0.000 2.603 136 S HA 0.275 4.768 4.470 0.038 0.000 0.268 136 S C 1.431 176.050 174.600 0.031 0.000 1.317 136 S CA -0.875 57.346 58.200 0.034 0.000 1.012 136 S CB -0.277 62.938 63.200 0.025 0.000 0.926 136 S HN 0.651 nan 8.310 nan 0.000 0.539 137 L N 1.348 122.586 121.223 0.026 0.000 2.201 137 L HA -0.007 4.356 4.340 0.038 0.000 0.212 137 L C 0.742 177.640 176.870 0.045 0.000 1.105 137 L CA 0.727 55.586 54.840 0.032 0.000 0.775 137 L CB -0.410 41.663 42.059 0.024 0.000 0.913 137 L HN 0.570 nan 8.230 nan 0.000 0.440 138 Q N 0.451 120.274 119.800 0.038 0.000 2.259 138 Q HA 0.288 4.651 4.340 0.038 0.000 0.249 138 Q C -2.135 173.886 176.000 0.036 0.000 0.914 138 Q CA -1.902 53.927 55.803 0.044 0.000 0.904 138 Q CB 0.500 29.257 28.738 0.033 0.000 1.213 138 Q HN -0.078 nan 8.270 nan 0.000 0.428 139 P HA 0.089 nan 4.420 nan 0.000 0.274 139 P C -0.834 176.478 177.300 0.021 0.000 1.246 139 P CA -0.171 62.943 63.100 0.023 0.000 0.795 139 P CB 0.616 32.362 31.700 0.077 0.000 1.006 140 R N -1.990 118.515 120.500 0.009 0.000 3.651 140 R HA -0.129 4.234 4.340 0.038 0.000 0.292 140 R C 0.034 176.332 176.300 -0.002 0.000 1.161 140 R CA 0.538 56.642 56.100 0.007 0.000 0.787 140 R CB -1.808 28.502 30.300 0.016 0.000 1.249 140 R HN 0.601 nan 8.270 nan 0.000 0.476 141 Q N -0.128 119.669 119.800 -0.005 0.000 2.351 141 Q HA 0.467 4.830 4.340 0.038 0.000 0.273 141 Q C -2.385 173.596 176.000 -0.032 0.000 1.077 141 Q CA -2.379 53.417 55.803 -0.012 0.000 0.843 141 Q CB 1.522 30.260 28.738 0.000 0.000 1.367 141 Q HN -0.133 nan 8.270 nan 0.000 0.449 142 P HA 0.009 nan 4.420 nan 0.000 0.269 142 P C -0.521 176.726 177.300 -0.088 0.000 1.209 142 P CA -0.078 62.976 63.100 -0.076 0.000 0.776 142 P CB 0.470 32.133 31.700 -0.063 0.000 0.876 143 V N 2.799 122.609 119.914 -0.173 0.000 2.614 143 V HA 0.509 4.652 4.120 0.038 0.000 0.291 143 V C 1.111 177.130 176.094 -0.124 0.000 1.049 143 V CA 0.859 63.036 62.300 -0.204 0.000 1.038 143 V CB 0.408 31.914 31.823 -0.528 0.000 0.980 143 V HN 0.854 nan 8.190 nan 0.000 0.481 144 G N 3.885 112.666 108.800 -0.033 0.000 3.021 144 G HA2 0.813 4.796 3.960 0.038 0.000 0.290 144 G HA3 0.813 4.796 3.960 0.038 0.000 0.290 144 G C -1.036 173.926 174.900 0.103 0.000 1.291 144 G CA -0.729 44.382 45.100 0.018 0.000 0.834 144 G HN 0.850 nan 8.290 nan 0.000 0.564 145 I N -2.419 118.251 120.570 0.167 0.000 2.785 145 I HA 0.852 5.045 4.170 0.038 0.000 0.302 145 I C -0.751 175.631 176.117 0.441 0.000 1.069 145 I CA -0.844 60.650 61.300 0.323 0.000 1.045 145 I CB 2.538 40.746 38.000 0.347 0.000 1.236 145 I HN 0.579 nan 8.210 nan 0.000 0.429 146 T N 1.471 116.261 114.554 0.392 0.000 2.916 146 T HA 0.321 4.694 4.350 0.038 0.000 0.305 146 T C -0.091 174.378 174.700 -0.385 0.000 1.119 146 T CA -0.657 61.465 62.100 0.036 0.000 1.008 146 T CB 1.346 70.230 68.868 0.025 0.000 1.129 146 T HN 0.876 nan 8.240 nan 0.000 0.480 147 N N 2.768 120.798 118.700 -1.117 0.000 2.322 147 N HA 0.088 4.851 4.740 0.038 0.000 0.194 147 N C 0.107 175.391 175.510 -0.377 0.000 1.126 147 N CA -0.019 52.443 53.050 -0.979 0.000 0.845 147 N CB 0.207 37.888 38.487 -1.344 0.000 0.976 147 N HN 0.640 nan 8.380 nan 0.000 0.475 148 Q N 1.255 120.896 119.800 -0.265 0.000 2.831 148 Q HA 0.288 4.651 4.340 0.038 0.000 0.366 148 Q C -2.551 173.360 176.000 -0.149 0.000 0.899 148 Q CA -1.764 53.938 55.803 -0.169 0.000 0.987 148 Q CB 1.484 30.145 28.738 -0.129 0.000 1.382 148 Q HN 0.277 nan 8.270 nan 0.000 0.403 149 P HA -0.094 nan 4.420 nan 0.000 0.263 149 P C -0.134 177.043 177.300 -0.205 0.000 1.195 149 P CA 0.713 63.662 63.100 -0.252 0.000 0.762 149 P CB 0.659 31.945 31.700 -0.689 0.000 0.799 150 D N -0.246 120.074 120.400 -0.133 0.000 3.070 150 D HA -0.162 4.501 4.640 0.038 0.000 0.210 150 D C 0.153 176.400 176.300 -0.088 0.000 1.103 150 D CA 1.068 55.000 54.000 -0.113 0.000 0.980 150 D CB -1.214 39.502 40.800 -0.139 0.000 1.100 150 D HN 0.599 nan 8.370 nan 0.000 0.423 151 Q N 0.482 120.235 119.800 -0.080 0.000 2.462 151 Q HA 0.411 4.774 4.340 0.038 0.000 0.247 151 Q C 0.552 176.527 176.000 -0.042 0.000 1.044 151 Q CA -0.293 55.473 55.803 -0.062 0.000 0.803 151 Q CB 0.748 29.444 28.738 -0.069 0.000 1.190 151 Q HN 0.074 nan 8.270 nan 0.000 0.507 152 V N 2.101 121.996 119.914 -0.031 0.000 4.654 152 V HA -0.399 3.744 4.120 0.038 0.000 0.261 152 V C -0.716 175.372 176.094 -0.010 0.000 0.471 152 V CA 1.617 63.907 62.300 -0.017 0.000 0.802 152 V CB -3.023 28.792 31.823 -0.012 0.000 0.768 152 V HN 0.966 nan 8.190 nan 0.000 1.286 153 N N -1.924 116.766 118.700 -0.016 0.000 3.179 153 N HA 0.740 5.503 4.740 0.038 0.000 0.250 153 N C -1.319 174.177 175.510 -0.025 0.000 1.507 153 N CA -1.053 51.995 53.050 -0.004 0.000 0.883 153 N CB 1.529 40.024 38.487 0.014 0.000 1.435 153 N HN 0.105 nan 8.380 nan 0.000 0.532 154 I N -0.326 120.231 120.570 -0.022 0.000 2.406 154 I HA 0.633 4.826 4.170 0.038 0.000 0.290 154 I C -0.140 175.913 176.117 -0.106 0.000 0.999 154 I CA -0.781 60.468 61.300 -0.086 0.000 1.124 154 I CB 2.011 39.950 38.000 -0.102 0.000 1.289 154 I HN 0.913 nan 8.210 nan 0.000 0.441 155 A N 3.850 126.581 122.820 -0.148 0.000 2.589 155 A HA 0.406 4.749 4.320 0.038 0.000 0.283 155 A C 0.243 177.719 177.584 -0.180 0.000 1.187 155 A CA -0.031 51.976 52.037 -0.049 0.000 0.957 155 A CB 0.173 19.186 19.000 0.021 0.000 1.175 155 A HN 0.580 nan 8.150 nan 0.000 0.532 156 T N 0.162 114.433 114.554 -0.472 0.000 2.824 156 T HA 0.645 5.018 4.350 0.038 0.000 0.282 156 T C -1.253 173.066 174.700 -0.634 0.000 0.993 156 T CA -0.029 61.852 62.100 -0.364 0.000 0.967 156 T CB 0.846 69.596 68.868 -0.198 0.000 0.960 156 T HN 0.223 nan 8.240 nan 0.000 0.441 157 Y N 0.758 121.075 120.300 0.029 0.000 2.602 157 Y HA 0.588 5.155 4.550 0.028 0.000 0.342 157 Y C 0.298 176.210 175.900 0.020 0.000 1.029 157 Y CA -1.284 56.843 58.100 0.045 0.000 1.080 157 Y CB 1.828 40.345 38.460 0.095 0.000 1.284 157 Y HN 0.288 nan 8.280 nan 0.000 0.485 158 K N 2.489 123.017 120.400 0.214 0.000 2.413 158 K HA 0.557 4.900 4.320 0.038 0.000 0.257 158 K C -1.483 175.224 176.600 0.179 0.000 0.946 158 K CA -0.483 55.894 56.287 0.150 0.000 0.823 158 K CB 1.666 34.236 32.500 0.118 0.000 1.109 158 K HN 0.502 nan 8.250 nan 0.000 0.427 159 L N 1.988 123.280 121.223 0.115 0.000 2.322 159 L HA 0.444 4.807 4.340 0.038 0.000 0.279 159 L C -0.054 176.949 176.870 0.222 0.000 1.036 159 L CA -0.559 54.352 54.840 0.118 0.000 0.807 159 L CB 1.772 43.760 42.059 -0.118 0.000 1.226 159 L HN 0.669 nan 8.230 nan 0.000 0.433 160 S N 0.656 116.560 115.700 0.340 0.000 2.575 160 S HA 0.895 5.388 4.470 0.038 0.000 0.278 160 S C -0.452 174.337 174.600 0.315 0.000 1.139 160 S CA -0.622 57.766 58.200 0.313 0.000 0.954 160 S CB 2.022 65.344 63.200 0.203 0.000 1.054 160 S HN 0.834 nan 8.310 nan 0.000 0.483 161 G N 0.510 109.427 108.800 0.194 0.000 2.975 161 G HA2 1.010 4.993 3.960 0.038 0.000 0.291 161 G HA3 1.010 4.993 3.960 0.038 0.000 0.291 161 G C -0.746 174.114 174.900 -0.067 0.000 1.334 161 G CA -0.249 44.780 45.100 -0.118 0.000 0.843 161 G HN 1.353 nan 8.290 nan 0.000 0.548 162 R N 0.000 120.423 120.500 -0.128 0.000 2.786 162 R HA 0.000 4.363 4.340 0.038 0.000 0.208 162 R CA 0.000 nan 56.100 nan 0.000 0.921 162 R CB 0.000 nan 30.300 nan 0.000 0.687 162 R HN 0.000 nan 8.270 nan 0.000 0.535