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 2wvj_1_H DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRYSSSXXX DATA SEQUENCE XXXXXMEALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.284 176.300 -0.027 0.000 0.893 18 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 18 R CB 0.000 30.305 30.300 0.008 0.000 0.687 19 G N 1.278 110.053 108.800 -0.041 0.000 2.528 19 G HA2 0.490 4.450 3.960 -0.000 0.000 0.289 19 G HA3 0.490 4.450 3.960 -0.000 0.000 0.289 19 G C -1.022 173.841 174.900 -0.061 0.000 1.192 19 G CA -0.055 45.005 45.100 -0.067 0.000 0.921 19 G HN 0.433 nan 8.290 nan 0.000 0.512 20 Q N -0.945 118.808 119.800 -0.078 0.000 2.438 20 Q HA 0.382 4.722 4.340 -0.000 0.000 0.272 20 Q C -1.733 174.226 176.000 -0.069 0.000 0.994 20 Q CA -0.622 55.144 55.803 -0.063 0.000 0.887 20 Q CB 2.176 30.879 28.738 -0.058 0.000 1.432 20 Q HN 0.519 nan 8.270 nan 0.000 0.392 21 I N 2.792 123.334 120.570 -0.046 0.000 2.406 21 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 21 I C -0.678 175.424 176.117 -0.024 0.000 0.999 21 I CA -0.577 60.700 61.300 -0.038 0.000 1.124 21 I CB 1.971 39.955 38.000 -0.028 0.000 1.289 21 I HN 0.474 nan 8.210 nan 0.000 0.441 22 Q N 5.275 125.062 119.800 -0.021 0.000 2.337 22 Q HA 0.678 5.018 4.340 -0.000 0.000 0.266 22 Q C -1.281 174.714 176.000 -0.009 0.000 1.023 22 Q CA -0.876 54.922 55.803 -0.008 0.000 0.829 22 Q CB 3.351 32.092 28.738 0.004 0.000 1.306 22 Q HN 0.401 nan 8.270 nan 0.000 0.449 23 V N 3.527 123.436 119.914 -0.008 0.000 2.487 23 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 23 V C -0.506 175.580 176.094 -0.012 0.000 1.028 23 V CA -0.655 61.638 62.300 -0.012 0.000 0.860 23 V CB 1.545 33.360 31.823 -0.014 0.000 0.991 23 V HN 0.666 nan 8.190 nan 0.000 0.427 24 I N 6.003 126.563 120.570 -0.016 0.000 2.371 24 I HA 0.423 4.593 4.170 -0.000 0.000 0.282 24 I C -0.239 175.860 176.117 -0.031 0.000 1.031 24 I CA -0.018 61.272 61.300 -0.017 0.000 1.180 24 I CB 0.903 38.897 38.000 -0.011 0.000 1.336 24 I HN 0.383 nan 8.210 nan 0.000 0.467 25 L N 5.182 126.387 121.223 -0.030 0.000 2.416 25 L HA 0.966 5.306 4.340 -0.000 0.000 0.263 25 L C 0.649 177.494 176.870 -0.041 0.000 1.065 25 L CA -0.604 54.212 54.840 -0.040 0.000 0.798 25 L CB 1.617 43.658 42.059 -0.031 0.000 1.267 25 L HN 0.740 nan 8.230 nan 0.000 0.467 26 G N -0.072 108.699 108.800 -0.047 0.000 2.352 26 G HA2 0.186 4.146 3.960 -0.000 0.000 0.302 26 G HA3 0.186 4.146 3.960 -0.000 0.000 0.302 26 G C -3.259 171.610 174.900 -0.052 0.000 1.370 26 G CA -0.765 44.305 45.100 -0.050 0.000 0.918 26 G HN 0.332 nan 8.290 nan 0.000 0.610 27 P HA 0.379 nan 4.420 nan 0.000 0.289 27 P C 0.423 177.673 177.300 -0.083 0.000 1.299 27 P CA -0.459 62.622 63.100 -0.030 0.000 0.766 27 P CB 0.547 32.250 31.700 0.005 0.000 1.226 28 M N -0.803 118.702 119.600 -0.159 0.000 2.250 28 M HA 0.076 4.556 4.480 -0.000 0.000 0.325 28 M C 0.334 176.461 176.300 -0.290 0.000 1.084 28 M CA 0.883 55.904 55.300 -0.464 0.000 1.161 28 M CB -0.855 31.212 32.600 -0.889 0.000 1.481 28 M HN 0.378 nan 8.290 nan 0.000 0.449 29 F N -1.298 118.671 119.950 0.032 0.000 2.953 29 F HA -0.284 4.243 4.527 -0.000 0.000 0.292 29 F C 1.418 177.234 175.800 0.027 0.000 0.747 29 F CA 0.492 58.517 58.000 0.041 0.000 1.222 29 F CB -2.378 36.657 39.000 0.060 0.000 1.457 29 F HN 0.719 nan 8.300 nan 0.000 0.383 30 S N -0.523 115.235 115.700 0.097 0.000 2.556 30 S HA 0.504 4.974 4.470 -0.000 0.000 0.216 30 S C 1.527 176.154 174.600 0.045 0.000 0.970 30 S CA 0.490 58.728 58.200 0.064 0.000 0.912 30 S CB 0.920 64.132 63.200 0.020 0.000 0.790 30 S HN 1.690 nan 8.310 nan 0.000 0.504 31 G N 1.969 110.797 108.800 0.048 0.000 2.182 31 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 31 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 31 G C 0.629 175.539 174.900 0.018 0.000 1.042 31 G CA 0.441 45.564 45.100 0.039 0.000 0.775 31 G HN 0.519 nan 8.290 nan 0.000 0.501 32 K N 0.200 120.599 120.400 -0.001 0.000 2.009 32 K HA -0.084 4.236 4.320 -0.000 0.000 0.210 32 K C 2.673 179.273 176.600 0.000 0.000 1.049 32 K CA 1.755 58.035 56.287 -0.011 0.000 0.929 32 K CB -0.287 32.191 32.500 -0.036 0.000 0.714 32 K HN 0.368 nan 8.250 nan 0.000 0.440 33 S N 0.617 116.320 115.700 0.004 0.000 2.400 33 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 33 S C 2.025 176.640 174.600 0.026 0.000 1.025 33 S CA 1.726 59.936 58.200 0.017 0.000 0.993 33 S CB -0.385 62.829 63.200 0.024 0.000 0.808 33 S HN 0.352 nan 8.310 nan 0.000 0.478 34 T N 1.620 116.190 114.554 0.028 0.000 2.737 34 T HA -0.083 4.267 4.350 -0.000 0.000 0.265 34 T C 1.882 176.598 174.700 0.027 0.000 1.038 34 T CA 1.502 63.620 62.100 0.031 0.000 1.144 34 T CB -0.332 68.556 68.868 0.034 0.000 0.866 34 T HN 0.400 nan 8.240 nan 0.000 0.434 35 E N 1.204 121.417 120.200 0.022 0.000 2.110 35 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 35 E C 1.996 178.611 176.600 0.026 0.000 0.988 35 E CA 0.711 57.123 56.400 0.020 0.000 0.804 35 E CB -0.612 29.097 29.700 0.014 0.000 0.745 35 E HN 0.342 nan 8.360 nan 0.000 0.458 36 L N -0.158 121.079 121.223 0.024 0.000 1.989 36 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 36 L C 2.096 178.990 176.870 0.040 0.000 1.071 36 L CA 2.027 56.884 54.840 0.028 0.000 0.749 36 L CB -0.590 41.482 42.059 0.022 0.000 0.890 36 L HN 0.206 nan 8.230 nan 0.000 0.431 37 M N -0.717 118.905 119.600 0.038 0.000 2.175 37 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 37 M C 2.421 178.749 176.300 0.047 0.000 1.063 37 M CA 1.474 56.800 55.300 0.043 0.000 1.119 37 M CB -1.396 31.228 32.600 0.039 0.000 1.377 37 M HN 0.369 nan 8.290 nan 0.000 0.415 38 R N 0.408 120.930 120.500 0.038 0.000 2.094 38 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 38 R C 2.308 178.631 176.300 0.038 0.000 1.137 38 R CA 1.772 57.891 56.100 0.031 0.000 0.943 38 R CB -0.064 30.249 30.300 0.021 0.000 0.850 38 R HN 0.335 nan 8.270 nan 0.000 0.433 39 R N -0.327 120.206 120.500 0.056 0.000 2.081 39 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 39 R C 2.338 178.755 176.300 0.194 0.000 1.131 39 R CA 1.529 57.687 56.100 0.096 0.000 0.960 39 R CB -0.323 30.043 30.300 0.109 0.000 0.856 39 R HN 0.132 nan 8.270 nan 0.000 0.436 40 V N 1.180 121.192 119.914 0.164 0.000 2.358 40 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 40 V C 2.281 178.490 176.094 0.191 0.000 1.047 40 V CA 1.673 64.089 62.300 0.193 0.000 1.035 40 V CB -0.491 31.387 31.823 0.092 0.000 0.658 40 V HN 0.300 nan 8.190 nan 0.000 0.452 41 R N -0.221 120.346 120.500 0.112 0.000 2.152 41 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 41 R C 2.484 178.823 176.300 0.064 0.000 1.117 41 R CA 1.223 57.373 56.100 0.083 0.000 0.981 41 R CB -0.355 29.976 30.300 0.052 0.000 0.870 41 R HN 0.490 nan 8.270 nan 0.000 0.451 42 R N -0.249 120.261 120.500 0.017 0.000 2.091 42 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 42 R C 1.896 178.115 176.300 -0.135 0.000 1.136 42 R CA 1.624 57.659 56.100 -0.108 0.000 0.959 42 R CB -0.262 29.892 30.300 -0.243 0.000 0.856 42 R HN 0.188 nan 8.270 nan 0.000 0.437 43 F N 0.394 120.364 119.950 0.032 0.000 2.163 43 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 43 F C 2.794 178.718 175.800 0.206 0.000 1.094 43 F CA 1.032 59.084 58.000 0.087 0.000 1.290 43 F CB -0.286 38.636 39.000 -0.131 0.000 1.017 43 F HN 0.051 nan 8.300 nan 0.000 0.483 44 Q N 0.394 120.369 119.800 0.292 0.000 2.050 44 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 44 Q C 2.232 178.317 176.000 0.142 0.000 0.980 44 Q CA 1.695 57.618 55.803 0.201 0.000 0.840 44 Q CB -0.365 28.454 28.738 0.134 0.000 0.898 44 Q HN 0.412 nan 8.270 nan 0.000 0.424 45 I N 0.454 121.086 120.570 0.103 0.000 2.567 45 I HA -0.141 4.029 4.170 -0.000 0.000 0.257 45 I C 1.476 177.628 176.117 0.059 0.000 1.184 45 I CA 1.202 62.539 61.300 0.061 0.000 1.451 45 I CB -0.181 37.839 38.000 0.033 0.000 1.089 45 I HN 0.196 nan 8.210 nan 0.000 0.441 46 A N -0.596 122.285 122.820 0.101 0.000 2.337 46 A HA 0.168 4.488 4.320 -0.000 0.000 0.227 46 A C 0.946 178.553 177.584 0.039 0.000 1.259 46 A CA 0.079 52.167 52.037 0.086 0.000 0.870 46 A CB -0.234 18.850 19.000 0.141 0.000 0.927 46 A HN 0.524 nan 8.150 nan 0.000 0.497 47 Q N -2.852 116.982 119.800 0.058 0.000 2.431 47 Q HA -0.203 4.137 4.340 -0.000 0.000 0.230 47 Q C -1.037 174.950 176.000 -0.022 0.000 0.701 47 Q CA 0.794 56.594 55.803 -0.004 0.000 1.290 47 Q CB -2.528 26.171 28.738 -0.065 0.000 1.362 47 Q HN 0.738 nan 8.270 nan 0.000 0.762 48 Y N 1.698 122.049 120.300 0.086 0.000 2.411 48 Y HA 0.129 4.679 4.550 -0.000 0.000 0.333 48 Y C 1.315 177.246 175.900 0.052 0.000 1.186 48 Y CA 0.392 58.541 58.100 0.082 0.000 1.381 48 Y CB 0.595 39.140 38.460 0.141 0.000 1.273 48 Y HN -0.157 nan 8.280 nan 0.000 0.546 49 K N 3.206 123.718 120.400 0.188 0.000 2.379 49 K HA 0.312 4.632 4.320 -0.000 0.000 0.284 49 K C -0.995 175.664 176.600 0.098 0.000 1.044 49 K CA -0.163 56.190 56.287 0.110 0.000 0.974 49 K CB 0.250 32.791 32.500 0.067 0.000 0.962 49 K HN 0.538 nan 8.250 nan 0.000 0.474 50 C N 3.441 122.785 119.300 0.072 0.000 2.563 50 C HA 0.563 5.023 4.460 -0.000 0.000 0.314 50 C C -0.834 174.173 174.990 0.029 0.000 1.199 50 C CA -1.030 58.014 59.018 0.043 0.000 1.564 50 C CB 0.851 28.629 27.740 0.063 0.000 2.173 50 C HN 0.738 nan 8.230 nan 0.000 0.485 51 L N 3.112 124.343 121.223 0.014 0.000 2.385 51 L HA 0.848 5.188 4.340 -0.000 0.000 0.273 51 L C -1.010 175.865 176.870 0.009 0.000 0.990 51 L CA -0.082 54.768 54.840 0.016 0.000 0.821 51 L CB 1.651 43.724 42.059 0.022 0.000 1.279 51 L HN 0.521 nan 8.230 nan 0.000 0.412 52 V N 6.378 126.298 119.914 0.010 0.000 2.417 52 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 52 V C -0.033 176.060 176.094 -0.001 0.000 1.024 52 V CA -0.366 61.938 62.300 0.006 0.000 0.861 52 V CB 1.615 33.449 31.823 0.019 0.000 0.985 52 V HN 0.632 nan 8.190 nan 0.000 0.436 53 I N 4.757 125.314 120.570 -0.022 0.000 2.404 53 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 53 I C -0.002 176.150 176.117 0.057 0.000 0.992 53 I CA -0.438 60.841 61.300 -0.035 0.000 1.149 53 I CB 1.591 39.474 38.000 -0.196 0.000 1.315 53 I HN 0.453 nan 8.210 nan 0.000 0.446 54 K N 4.149 124.628 120.400 0.131 0.000 2.318 54 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 54 K C -1.339 175.468 176.600 0.344 0.000 0.942 54 K CA -0.913 55.495 56.287 0.202 0.000 0.808 54 K CB 2.042 34.599 32.500 0.095 0.000 1.189 54 K HN 0.417 nan 8.250 nan 0.000 0.428 55 Y N 2.343 122.737 120.300 0.157 0.000 2.587 55 Y HA 0.102 4.652 4.550 -0.000 0.000 0.344 55 Y C 0.838 176.677 175.900 -0.102 0.000 1.061 55 Y CA 0.019 58.077 58.100 -0.070 0.000 1.370 55 Y CB 0.637 38.937 38.460 -0.267 0.000 1.163 55 Y HN 0.785 nan 8.280 nan 0.000 0.527 56 A N 6.030 128.616 122.820 -0.391 0.000 1.940 56 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 56 A C 2.094 179.344 177.584 -0.557 0.000 1.176 56 A CA 1.817 53.626 52.037 -0.379 0.000 0.631 56 A CB -0.315 18.533 19.000 -0.253 0.000 0.814 56 A HN 0.832 nan 8.150 nan 0.000 0.446 57 K N -0.420 119.338 120.400 -1.071 0.000 2.366 57 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 57 K C -0.071 176.216 176.600 -0.522 0.000 1.044 57 K CA 0.488 56.297 56.287 -0.796 0.000 0.973 57 K CB 0.019 32.007 32.500 -0.854 0.000 0.767 57 K HN 0.329 nan 8.250 nan 0.000 0.475 58 D N 1.750 121.871 120.400 -0.464 0.000 2.422 58 D HA -0.006 4.634 4.640 -0.000 0.000 0.227 58 D C 0.406 176.628 176.300 -0.130 0.000 1.190 58 D CA 0.159 54.056 54.000 -0.172 0.000 0.905 58 D CB 0.929 41.722 40.800 -0.012 0.000 1.034 58 D HN 0.129 nan 8.370 nan 0.000 0.507 59 T N 0.368 114.852 114.554 -0.117 0.000 3.122 59 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 59 T C 0.987 175.640 174.700 -0.078 0.000 1.067 59 T CA -0.451 61.581 62.100 -0.113 0.000 0.966 59 T CB 0.153 68.952 68.868 -0.115 0.000 1.002 59 T HN 0.150 nan 8.240 nan 0.000 0.542 60 R N 0.370 120.861 120.500 -0.015 0.000 2.623 60 R HA 0.162 4.502 4.340 -0.000 0.000 0.271 60 R C 0.376 176.706 176.300 0.050 0.000 1.043 60 R CA -0.166 55.970 56.100 0.060 0.000 1.083 60 R CB 0.233 30.589 30.300 0.094 0.000 0.974 60 R HN 0.224 nan 8.270 nan 0.000 0.436 61 Y N 1.042 121.358 120.300 0.027 0.000 2.333 61 Y HA -0.283 4.267 4.550 -0.000 0.000 0.290 61 Y C 2.451 178.373 175.900 0.037 0.000 1.144 61 Y CA 1.580 59.696 58.100 0.027 0.000 1.228 61 Y CB -0.086 38.391 38.460 0.028 0.000 0.985 61 Y HN 0.709 nan 8.280 nan 0.000 0.542 62 S N -0.911 114.908 115.700 0.199 0.000 2.444 62 S HA -0.415 4.055 4.470 -0.000 0.000 0.274 62 S C 1.863 176.531 174.600 0.113 0.000 1.130 62 S CA 2.270 60.558 58.200 0.147 0.000 1.243 62 S CB -0.656 62.625 63.200 0.136 0.000 1.166 62 S HN 0.593 nan 8.310 nan 0.000 0.439 63 S N -3.107 112.643 115.700 0.083 0.000 1.470 63 S HA -0.093 4.377 4.470 -0.000 0.000 0.247 63 S C 0.296 174.913 174.600 0.029 0.000 0.861 63 S CA 0.663 58.899 58.200 0.060 0.000 1.032 63 S CB -1.442 61.797 63.200 0.066 0.000 1.140 63 S HN 0.457 nan 8.310 nan 0.000 0.509 74 E N 2.438 122.653 120.200 0.025 0.000 2.417 74 E HA 0.428 4.778 4.350 -0.000 0.000 0.261 74 E C -0.608 176.002 176.600 0.017 0.000 1.000 74 E CA 0.200 56.611 56.400 0.019 0.000 0.919 74 E CB 0.957 30.668 29.700 0.019 0.000 0.955 74 E HN 0.536 nan 8.360 nan 0.000 0.455 75 A N 4.992 127.820 122.820 0.013 0.000 2.353 75 A HA 0.566 4.886 4.320 -0.000 0.000 0.299 75 A C -0.953 176.635 177.584 0.007 0.000 1.089 75 A CA -0.597 51.446 52.037 0.011 0.000 0.736 75 A CB 0.652 19.660 19.000 0.013 0.000 1.195 75 A HN 0.521 nan 8.150 nan 0.000 0.447 76 L N 4.207 125.433 121.223 0.006 0.000 2.409 76 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 76 L C -2.456 174.423 176.870 0.016 0.000 0.980 76 L CA -2.049 52.793 54.840 0.004 0.000 0.826 76 L CB 3.055 45.114 42.059 -0.001 0.000 1.268 76 L HN 0.492 nan 8.230 nan 0.000 0.407 77 P HA 0.444 nan 4.420 nan 0.000 0.278 77 P C -1.179 176.150 177.300 0.048 0.000 1.238 77 P CA -0.232 62.882 63.100 0.023 0.000 0.794 77 P CB 1.960 33.643 31.700 -0.028 0.000 0.955 78 A N 1.583 124.482 122.820 0.133 0.000 2.604 78 A HA 0.489 4.809 4.320 -0.000 0.000 0.295 78 A C 0.245 178.014 177.584 0.309 0.000 1.067 78 A CA -0.468 51.686 52.037 0.196 0.000 0.683 78 A CB 0.548 19.654 19.000 0.177 0.000 1.281 78 A HN 0.499 nan 8.150 nan 0.000 0.407 79 C N 0.042 119.474 119.300 0.221 0.000 3.065 79 C HA 0.567 5.027 4.460 -0.000 0.000 0.285 79 C C -0.006 175.170 174.990 0.310 0.000 1.257 79 C CA 0.268 59.403 59.018 0.195 0.000 1.691 79 C CB -0.893 26.881 27.740 0.055 0.000 2.089 79 C HN 0.652 nan 8.230 nan 0.000 0.630 80 L N -0.213 121.210 121.223 0.333 0.000 2.505 80 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 80 L C 0.404 177.322 176.870 0.081 0.000 0.954 80 L CA -0.216 54.777 54.840 0.255 0.000 0.852 80 L CB 1.139 43.276 42.059 0.131 0.000 1.282 80 L HN 0.045 nan 8.230 nan 0.000 0.403 81 L N 2.964 124.111 121.223 -0.128 0.000 2.141 81 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 81 L C 2.341 179.040 176.870 -0.284 0.000 1.094 81 L CA 1.022 55.501 54.840 -0.602 0.000 0.763 81 L CB -0.390 40.935 42.059 -1.222 0.000 0.908 81 L HN 0.748 nan 8.230 nan 0.000 0.437 82 R N 0.464 120.951 120.500 -0.022 0.000 2.133 82 R HA -0.220 4.120 4.340 -0.000 0.000 0.247 82 R C 1.625 177.962 176.300 0.061 0.000 1.151 82 R CA 1.919 58.074 56.100 0.091 0.000 0.971 82 R CB -0.209 30.141 30.300 0.085 0.000 0.866 82 R HN 0.368 nan 8.270 nan 0.000 0.447 83 D N -0.378 120.037 120.400 0.026 0.000 2.309 83 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 83 D C 1.356 177.668 176.300 0.020 0.000 0.968 83 D CA 1.306 55.321 54.000 0.026 0.000 0.882 83 D CB 0.255 41.072 40.800 0.028 0.000 0.918 83 D HN 0.335 nan 8.370 nan 0.000 0.503 84 V N -3.407 116.510 119.914 0.005 0.000 3.176 84 V HA 0.550 4.670 4.120 -0.000 0.000 0.332 84 V C 1.711 177.876 176.094 0.118 0.000 1.414 84 V CA 0.163 62.477 62.300 0.024 0.000 1.133 84 V CB 0.217 32.020 31.823 -0.033 0.000 1.088 84 V HN -0.025 nan 8.190 nan 0.000 0.473 85 A N 0.551 123.479 122.820 0.180 0.000 1.933 85 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 85 A C 2.172 179.818 177.584 0.103 0.000 1.175 85 A CA 2.285 54.465 52.037 0.239 0.000 0.628 85 A CB -0.361 18.755 19.000 0.194 0.000 0.814 85 A HN 0.671 nan 8.150 nan 0.000 0.444 86 Q N -0.469 119.372 119.800 0.068 0.000 2.050 86 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 86 Q C 1.875 177.895 176.000 0.033 0.000 0.980 86 Q CA 1.979 57.805 55.803 0.037 0.000 0.840 86 Q CB -0.142 28.614 28.738 0.029 0.000 0.898 86 Q HN 0.687 nan 8.270 nan 0.000 0.424 87 E N 0.506 120.731 120.200 0.042 0.000 2.058 87 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 87 E C 1.830 178.455 176.600 0.041 0.000 0.997 87 E CA 1.430 57.852 56.400 0.036 0.000 0.801 87 E CB -0.324 29.396 29.700 0.033 0.000 0.746 87 E HN 0.508 nan 8.360 nan 0.000 0.450 88 A N 0.421 123.285 122.820 0.074 0.000 1.972 88 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 88 A C 1.994 179.576 177.584 -0.004 0.000 1.169 88 A CA 0.985 53.064 52.037 0.070 0.000 0.635 88 A CB -0.427 18.688 19.000 0.191 0.000 0.810 88 A HN 0.169 nan 8.150 nan 0.000 0.446 89 L N -0.443 120.773 121.223 -0.010 0.000 2.141 89 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 89 L C 2.283 179.141 176.870 -0.020 0.000 1.094 89 L CA 1.743 56.564 54.840 -0.033 0.000 0.763 89 L CB -1.029 41.015 42.059 -0.026 0.000 0.908 89 L HN 0.385 nan 8.230 nan 0.000 0.437 90 G N -1.873 106.925 108.800 -0.004 0.000 3.314 90 G HA2 0.290 4.250 3.960 -0.000 0.000 0.238 90 G HA3 0.290 4.250 3.960 -0.000 0.000 0.238 90 G C -0.049 174.855 174.900 0.007 0.000 1.184 90 G CA 0.049 45.150 45.100 0.001 0.000 0.806 90 G HN 0.083 nan 8.290 nan 0.000 0.536 91 V N -0.594 119.321 119.914 0.002 0.000 2.914 91 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 91 V C 0.741 176.833 176.094 -0.003 0.000 1.084 91 V CA -0.031 62.274 62.300 0.009 0.000 0.963 91 V CB 1.938 33.766 31.823 0.009 0.000 1.025 91 V HN 0.154 nan 8.190 nan 0.000 0.432 92 A N 3.386 126.218 122.820 0.020 0.000 1.997 92 A HA 0.416 4.736 4.320 -0.000 0.000 0.212 92 A C 0.405 177.902 177.584 -0.145 0.000 1.178 92 A CA 0.486 52.524 52.037 0.001 0.000 0.698 92 A CB 0.316 19.428 19.000 0.187 0.000 0.842 92 A HN 0.600 nan 8.150 nan 0.000 0.458 93 V N 1.069 120.888 119.914 -0.159 0.000 2.531 93 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 93 V C -1.108 174.900 176.094 -0.144 0.000 1.034 93 V CA -0.329 61.800 62.300 -0.285 0.000 0.865 93 V CB 1.510 33.053 31.823 -0.466 0.000 0.995 93 V HN 0.337 nan 8.190 nan 0.000 0.424 94 I N 3.782 124.274 120.570 -0.130 0.000 2.436 94 I HA 0.684 4.854 4.170 -0.000 0.000 0.289 94 I C 0.634 176.728 176.117 -0.038 0.000 1.010 94 I CA -0.349 60.927 61.300 -0.040 0.000 1.098 94 I CB 2.006 40.026 38.000 0.034 0.000 1.266 94 I HN 0.697 nan 8.210 nan 0.000 0.434 95 G N 6.856 115.644 108.800 -0.020 0.000 2.379 95 G HA2 0.788 4.748 3.960 -0.000 0.000 0.327 95 G HA3 0.788 4.748 3.960 -0.000 0.000 0.327 95 G C -0.815 174.073 174.900 -0.021 0.000 1.145 95 G CA -0.431 44.661 45.100 -0.013 0.000 0.905 95 G HN 0.500 nan 8.290 nan 0.000 0.466 96 I N 1.712 122.267 120.570 -0.025 0.000 2.410 96 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 96 I C -1.044 175.087 176.117 0.023 0.000 1.009 96 I CA -0.716 60.557 61.300 -0.046 0.000 1.111 96 I CB 2.218 40.139 38.000 -0.131 0.000 1.262 96 I HN 0.356 nan 8.210 nan 0.000 0.443 97 D N 5.456 125.906 120.400 0.082 0.000 2.175 97 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 97 D C -0.144 176.260 176.300 0.173 0.000 1.047 97 D CA 0.238 54.298 54.000 0.100 0.000 0.883 97 D CB 0.892 41.747 40.800 0.092 0.000 1.180 97 D HN 0.537 nan 8.370 nan 0.000 0.438 98 E N 1.609 121.850 120.200 0.067 0.000 2.271 98 E HA -0.209 4.141 4.350 -0.000 0.000 0.223 98 E C 1.019 177.599 176.600 -0.033 0.000 1.223 98 E CA 0.375 56.768 56.400 -0.011 0.000 0.704 98 E CB -1.312 28.471 29.700 0.138 0.000 1.194 98 E HN 0.685 nan 8.360 nan 0.000 0.375 99 G N 1.513 110.313 108.800 -0.001 0.000 2.462 99 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 99 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 99 G C 1.460 176.317 174.900 -0.072 0.000 1.121 99 G CA 1.006 46.162 45.100 0.094 0.000 0.758 99 G HN 0.503 nan 8.290 nan 0.000 0.559 100 Q N -0.097 119.459 119.800 -0.407 0.000 2.234 100 Q HA -0.098 4.241 4.340 -0.000 0.000 0.206 100 Q C 1.888 177.499 176.000 -0.648 0.000 0.980 100 Q CA 1.072 56.492 55.803 -0.638 0.000 0.869 100 Q CB -0.719 27.248 28.738 -1.284 0.000 0.912 100 Q HN 0.561 nan 8.270 nan 0.000 0.436 101 F N -0.203 119.370 119.950 -0.629 0.000 2.743 101 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 101 F C 0.284 175.634 175.800 -0.750 0.000 1.131 101 F CA -0.449 57.016 58.000 -0.891 0.000 1.426 101 F CB 0.324 38.212 39.000 -1.854 0.000 1.116 101 F HN -0.126 nan 8.300 nan 0.000 0.583 102 F N 1.574 121.438 119.950 -0.142 0.000 2.424 102 F HA 0.257 4.784 4.527 -0.000 0.000 0.356 102 F C -1.555 174.224 175.800 -0.034 0.000 1.110 102 F CA -2.767 55.193 58.000 -0.066 0.000 1.161 102 F CB 0.361 39.306 39.000 -0.091 0.000 1.115 102 F HN -0.220 nan 8.300 nan 0.000 0.507 103 P HA -0.117 nan 4.420 nan 0.000 0.221 103 P C 0.423 177.786 177.300 0.106 0.000 1.150 103 P CA 1.105 64.268 63.100 0.105 0.000 0.800 103 P CB 0.090 31.847 31.700 0.094 0.000 0.787 104 D N -1.219 119.256 120.400 0.126 0.000 2.460 104 D HA 0.020 4.660 4.640 -0.000 0.000 0.229 104 D C 1.420 177.783 176.300 0.105 0.000 1.170 104 D CA -0.574 53.489 54.000 0.105 0.000 0.827 104 D CB -0.901 39.961 40.800 0.102 0.000 0.973 104 D HN 0.037 nan 8.370 nan 0.000 0.496 105 I N 0.295 120.925 120.570 0.101 0.000 2.163 105 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 105 I C 1.853 178.026 176.117 0.093 0.000 1.085 105 I CA 1.251 62.598 61.300 0.078 0.000 1.347 105 I CB 0.052 38.096 38.000 0.074 0.000 1.044 105 I HN -0.031 nan 8.210 nan 0.000 0.408 106 V N 2.002 121.961 119.914 0.074 0.000 2.270 106 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 106 V C 2.588 178.719 176.094 0.062 0.000 1.043 106 V CA 2.094 64.427 62.300 0.056 0.000 1.014 106 V CB -1.149 30.697 31.823 0.039 0.000 0.645 106 V HN 0.540 nan 8.190 nan 0.000 0.447 107 E N -0.018 120.227 120.200 0.075 0.000 2.106 107 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 107 E C 2.170 178.813 176.600 0.073 0.000 0.984 107 E CA 1.414 57.850 56.400 0.061 0.000 0.806 107 E CB -0.713 29.023 29.700 0.059 0.000 0.750 107 E HN 0.568 nan 8.360 nan 0.000 0.458 108 F N 1.944 121.874 119.950 -0.032 0.000 2.075 108 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 108 F C 2.397 178.161 175.800 -0.061 0.000 1.113 108 F CA 1.595 59.562 58.000 -0.054 0.000 1.218 108 F CB -0.356 38.594 39.000 -0.082 0.000 0.984 108 F HN 0.012 nan 8.300 nan 0.000 0.472 109 C N 0.242 119.627 119.300 0.141 0.000 2.432 109 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 109 C C 2.668 177.614 174.990 -0.073 0.000 1.249 109 C CA 1.427 60.460 59.018 0.025 0.000 1.725 109 C CB -1.129 26.650 27.740 0.066 0.000 2.028 109 C HN 0.592 nan 8.230 nan 0.000 0.477 110 E N 1.431 121.605 120.200 -0.044 0.000 2.051 110 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 110 E C 2.135 178.677 176.600 -0.096 0.000 0.991 110 E CA 1.898 58.264 56.400 -0.056 0.000 0.799 110 E CB -0.414 29.270 29.700 -0.027 0.000 0.748 110 E HN 0.508 nan 8.360 nan 0.000 0.449 111 A N 0.408 123.152 122.820 -0.126 0.000 1.877 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 111 A C 2.202 179.656 177.584 -0.216 0.000 1.186 111 A CA 2.088 54.030 52.037 -0.158 0.000 0.620 111 A CB -0.510 18.392 19.000 -0.164 0.000 0.822 111 A HN 0.292 nan 8.150 nan 0.000 0.443 112 M N -0.449 118.948 119.600 -0.337 0.000 2.132 112 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 112 M C 2.530 178.707 176.300 -0.205 0.000 1.065 112 M CA 1.590 56.687 55.300 -0.339 0.000 1.122 112 M CB -1.601 30.684 32.600 -0.524 0.000 1.365 112 M HN 0.483 nan 8.290 nan 0.000 0.411 113 A N 0.777 123.498 122.820 -0.165 0.000 1.902 113 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 113 A C 1.960 179.488 177.584 -0.093 0.000 1.181 113 A CA 1.728 53.695 52.037 -0.115 0.000 0.623 113 A CB -0.762 18.185 19.000 -0.089 0.000 0.818 113 A HN 0.479 nan 8.150 nan 0.000 0.443 114 N N 0.277 118.924 118.700 -0.090 0.000 2.381 114 N HA -0.017 4.723 4.740 -0.000 0.000 0.182 114 N C 1.403 176.871 175.510 -0.070 0.000 1.025 114 N CA 1.187 54.196 53.050 -0.069 0.000 0.888 114 N CB -0.376 38.074 38.487 -0.062 0.000 0.965 114 N HN 0.474 nan 8.380 nan 0.000 0.438 115 A N -0.491 122.274 122.820 -0.091 0.000 2.251 115 A HA 0.462 4.782 4.320 -0.000 0.000 0.209 115 A C 1.440 178.980 177.584 -0.073 0.000 1.187 115 A CA 0.664 52.652 52.037 -0.083 0.000 0.823 115 A CB -0.228 18.709 19.000 -0.104 0.000 0.846 115 A HN 0.283 nan 8.150 nan 0.000 0.486 116 G N -0.923 107.833 108.800 -0.074 0.000 2.176 116 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 116 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 116 G C 0.121 174.973 174.900 -0.080 0.000 0.986 116 G CA 0.288 45.352 45.100 -0.061 0.000 0.643 116 G HN 0.489 nan 8.290 nan 0.000 0.522 117 K N 1.203 121.536 120.400 -0.111 0.000 2.154 117 K HA 0.613 4.933 4.320 -0.000 0.000 0.264 117 K C 0.395 176.889 176.600 -0.176 0.000 1.008 117 K CA 0.110 56.310 56.287 -0.145 0.000 0.937 117 K CB 0.882 33.289 32.500 -0.155 0.000 1.002 117 K HN 0.064 nan 8.250 nan 0.000 0.469 118 T N 1.859 116.258 114.554 -0.259 0.000 2.728 118 T HA 0.311 4.661 4.350 -0.000 0.000 0.296 118 T C -0.583 173.968 174.700 -0.249 0.000 0.940 118 T CA -0.669 61.251 62.100 -0.300 0.000 1.013 118 T CB 0.319 68.856 68.868 -0.552 0.000 0.912 118 T HN 0.136 nan 8.240 nan 0.000 0.484 119 V N 5.907 125.727 119.914 -0.156 0.000 2.417 119 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 119 V C -0.069 175.985 176.094 -0.067 0.000 1.024 119 V CA -0.831 61.414 62.300 -0.093 0.000 0.861 119 V CB 1.233 33.024 31.823 -0.053 0.000 0.985 119 V HN 0.780 nan 8.190 nan 0.000 0.436 120 I N 4.996 125.536 120.570 -0.051 0.000 2.418 120 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 120 I C -0.814 175.296 176.117 -0.013 0.000 1.008 120 I CA -0.818 60.467 61.300 -0.026 0.000 1.104 120 I CB 2.105 40.097 38.000 -0.013 0.000 1.264 120 I HN 0.273 nan 8.210 nan 0.000 0.438 121 V N 5.132 125.040 119.914 -0.010 0.000 2.444 121 V HA 0.640 4.760 4.120 -0.000 0.000 0.294 121 V C 0.227 176.312 176.094 -0.016 0.000 1.022 121 V CA -0.591 61.702 62.300 -0.012 0.000 0.850 121 V CB 1.652 33.467 31.823 -0.013 0.000 0.992 121 V HN 0.827 nan 8.190 nan 0.000 0.426 122 A N 4.023 126.834 122.820 -0.014 0.000 2.274 122 A HA 0.967 5.287 4.320 -0.000 0.000 0.309 122 A C 0.059 177.609 177.584 -0.058 0.000 1.226 122 A CA 0.036 52.057 52.037 -0.028 0.000 0.853 122 A CB 0.978 19.970 19.000 -0.014 0.000 1.146 122 A HN 1.620 nan 8.150 nan 0.000 0.518 123 A N 2.040 124.805 122.820 -0.091 0.000 2.594 123 A HA 0.582 4.902 4.320 -0.000 0.000 0.296 123 A C -1.295 176.182 177.584 -0.178 0.000 1.061 123 A CA -0.616 51.321 52.037 -0.167 0.000 0.689 123 A CB 0.592 19.491 19.000 -0.169 0.000 1.280 123 A HN 0.835 nan 8.150 nan 0.000 0.406 124 L N 2.643 123.699 121.223 -0.279 0.000 2.462 124 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 124 L C 1.580 178.387 176.870 -0.105 0.000 1.166 124 L CA 0.716 55.438 54.840 -0.196 0.000 0.880 124 L CB 0.201 42.102 42.059 -0.264 0.000 1.142 124 L HN 0.879 nan 8.230 nan 0.000 0.473 125 D N 1.477 121.865 120.400 -0.020 0.000 2.162 125 D HA -0.002 4.638 4.640 -0.000 0.000 0.203 125 D C 0.696 177.049 176.300 0.087 0.000 0.967 125 D CA 0.729 54.740 54.000 0.019 0.000 0.840 125 D CB 0.266 41.070 40.800 0.008 0.000 0.972 125 D HN 0.481 nan 8.370 nan 0.000 0.482 126 G N -0.040 108.831 108.800 0.118 0.000 2.519 126 G HA2 0.484 4.444 3.960 -0.000 0.000 0.307 126 G HA3 0.484 4.444 3.960 -0.000 0.000 0.307 126 G C -0.122 174.862 174.900 0.141 0.000 1.266 126 G CA -0.208 44.951 45.100 0.099 0.000 0.970 126 G HN 0.227 nan 8.290 nan 0.000 0.481 127 T N -1.644 112.852 114.554 -0.095 0.000 2.771 127 T HA 0.317 4.667 4.350 -0.000 0.000 0.290 127 T C 1.507 176.212 174.700 0.009 0.000 1.005 127 T CA 0.115 62.078 62.100 -0.228 0.000 0.944 127 T CB 0.543 69.104 68.868 -0.511 0.000 1.147 127 T HN 0.916 nan 8.240 nan 0.000 0.534 128 F N -0.318 119.651 119.950 0.032 0.000 2.373 128 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 128 F C 2.070 177.971 175.800 0.168 0.000 1.080 128 F CA 0.559 58.662 58.000 0.172 0.000 1.417 128 F CB -0.811 38.324 39.000 0.225 0.000 1.070 128 F HN 0.476 nan 8.300 nan 0.000 0.546 129 Q N 0.354 119.759 119.800 -0.658 0.000 2.319 129 Q HA 0.209 4.549 4.340 -0.000 0.000 0.202 129 Q C 0.132 175.974 176.000 -0.264 0.000 0.896 129 Q CA -0.190 55.312 55.803 -0.500 0.000 0.942 129 Q CB 0.144 28.453 28.738 -0.715 0.000 1.083 129 Q HN 0.409 nan 8.270 nan 0.000 0.510 130 R N 0.365 120.726 120.500 -0.233 0.000 3.651 130 R HA -0.171 4.169 4.340 -0.000 0.000 0.292 130 R C -0.778 175.416 176.300 -0.176 0.000 1.161 130 R CA 0.766 56.722 56.100 -0.240 0.000 0.787 130 R CB -1.650 28.355 30.300 -0.493 0.000 1.249 130 R HN 0.142 nan 8.270 nan 0.000 0.476 131 K N 0.575 120.866 120.400 -0.181 0.000 2.123 131 K HA 0.381 4.701 4.320 -0.000 0.000 0.248 131 K C -2.395 174.142 176.600 -0.105 0.000 0.969 131 K CA -2.137 54.064 56.287 -0.142 0.000 0.882 131 K CB 0.890 33.286 32.500 -0.174 0.000 1.080 131 K HN -0.249 nan 8.250 nan 0.000 0.441 132 P HA -0.110 nan 4.420 nan 0.000 0.261 132 P C -0.989 176.312 177.300 0.002 0.000 1.183 132 P CA 0.488 63.581 63.100 -0.012 0.000 0.761 132 P CB 0.141 31.836 31.700 -0.009 0.000 0.785 133 F N 3.986 123.883 119.950 -0.088 0.000 2.405 133 F HA 0.333 4.860 4.527 -0.000 0.000 0.358 133 F C 1.532 177.257 175.800 -0.126 0.000 1.151 133 F CA 0.459 58.385 58.000 -0.124 0.000 1.161 133 F CB -0.186 38.702 39.000 -0.188 0.000 1.245 133 F HN 0.639 nan 8.300 nan 0.000 0.545 134 G N 3.719 112.656 108.800 0.229 0.000 2.622 134 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.307 134 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.307 134 G C 0.751 175.693 174.900 0.069 0.000 1.226 134 G CA 0.259 45.439 45.100 0.134 0.000 0.997 134 G HN 1.147 nan 8.290 nan 0.000 0.551 135 A N -1.024 121.825 122.820 0.048 0.000 2.387 135 A HA 0.590 4.910 4.320 -0.000 0.000 0.234 135 A C 2.097 179.692 177.584 0.019 0.000 1.253 135 A CA 1.211 53.267 52.037 0.032 0.000 0.894 135 A CB -0.051 18.971 19.000 0.036 0.000 0.963 135 A HN 1.205 nan 8.150 nan 0.000 0.508 136 I N -0.042 120.533 120.570 0.008 0.000 2.264 136 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 136 I C 1.956 178.071 176.117 -0.004 0.000 1.111 136 I CA 1.499 62.791 61.300 -0.014 0.000 1.382 136 I CB -0.052 37.914 38.000 -0.057 0.000 1.060 136 I HN 0.403 nan 8.210 nan 0.000 0.418 137 L N 0.035 121.261 121.223 0.005 0.000 2.376 137 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 137 L C 1.873 178.745 176.870 0.004 0.000 1.133 137 L CA 0.438 55.280 54.840 0.004 0.000 0.816 137 L CB -0.871 41.191 42.059 0.006 0.000 0.933 137 L HN 0.274 nan 8.230 nan 0.000 0.449 138 N N 0.447 119.151 118.700 0.007 0.000 2.364 138 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 138 N C 1.877 177.391 175.510 0.006 0.000 1.022 138 N CA 1.015 54.070 53.050 0.008 0.000 0.883 138 N CB -0.084 38.411 38.487 0.013 0.000 0.965 138 N HN 0.387 nan 8.380 nan 0.000 0.438 139 L N 0.212 121.438 121.223 0.005 0.000 2.141 139 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 139 L C 2.074 178.943 176.870 -0.002 0.000 1.094 139 L CA 0.519 55.360 54.840 0.002 0.000 0.763 139 L CB -0.286 41.773 42.059 0.000 0.000 0.908 139 L HN -0.039 nan 8.230 nan 0.000 0.437 140 V N 0.608 120.521 119.914 -0.002 0.000 2.252 140 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 140 V C -0.151 175.941 176.094 -0.003 0.000 1.056 140 V CA 2.117 64.415 62.300 -0.003 0.000 1.022 140 V CB -1.747 30.075 31.823 -0.003 0.000 0.641 140 V HN 0.382 nan 8.190 nan 0.000 0.445 141 P HA -0.073 nan 4.420 nan 0.000 0.222 141 P C 1.530 178.828 177.300 -0.004 0.000 1.147 141 P CA 1.226 64.325 63.100 -0.003 0.000 0.790 141 P CB -0.068 31.631 31.700 -0.001 0.000 0.780 142 L N -2.432 118.788 121.223 -0.005 0.000 2.529 142 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 142 L C 1.122 177.986 176.870 -0.011 0.000 1.113 142 L CA -0.282 54.553 54.840 -0.008 0.000 0.861 142 L CB -0.392 41.663 42.059 -0.007 0.000 1.012 142 L HN -0.145 nan 8.230 nan 0.000 0.461 143 A N 0.697 123.511 122.820 -0.009 0.000 2.301 143 A HA 0.315 4.635 4.320 -0.000 0.000 0.312 143 A C 1.062 178.641 177.584 -0.009 0.000 1.182 143 A CA -0.537 51.494 52.037 -0.010 0.000 0.826 143 A CB 0.512 19.507 19.000 -0.009 0.000 1.134 143 A HN 0.272 nan 8.150 nan 0.000 0.501 144 E N 1.163 121.358 120.200 -0.010 0.000 2.442 144 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 144 E C 0.250 176.848 176.600 -0.002 0.000 1.030 144 E CA 0.728 57.124 56.400 -0.006 0.000 0.869 144 E CB 0.112 29.808 29.700 -0.006 0.000 0.857 144 E HN 0.364 nan 8.360 nan 0.000 0.505 145 S N 0.327 116.025 115.700 -0.003 0.000 2.619 145 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 145 S C -1.320 173.279 174.600 -0.002 0.000 1.150 145 S CA -0.634 57.566 58.200 0.000 0.000 0.978 145 S CB 1.560 64.764 63.200 0.006 0.000 1.041 145 S HN -0.008 nan 8.310 nan 0.000 0.485 146 V N 4.829 124.742 119.914 -0.003 0.000 2.668 146 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 146 V C -0.637 175.454 176.094 -0.005 0.000 1.071 146 V CA -0.673 61.624 62.300 -0.005 0.000 0.894 146 V CB 1.592 33.412 31.823 -0.006 0.000 1.008 146 V HN 0.714 nan 8.190 nan 0.000 0.425 147 V N 4.416 124.325 119.914 -0.007 0.000 2.962 147 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 147 V C -0.709 175.376 176.094 -0.014 0.000 1.099 147 V CA -0.723 61.571 62.300 -0.009 0.000 0.971 147 V CB 2.301 34.121 31.823 -0.006 0.000 1.028 147 V HN 0.913 nan 8.190 nan 0.000 0.430 148 K N 5.647 126.036 120.400 -0.018 0.000 2.394 148 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 148 K C -1.041 175.541 176.600 -0.029 0.000 0.967 148 K CA -0.589 55.682 56.287 -0.026 0.000 0.855 148 K CB 1.217 33.699 32.500 -0.030 0.000 1.101 148 K HN 0.677 nan 8.250 nan 0.000 0.433 149 L N 1.702 122.908 121.223 -0.029 0.000 2.479 149 L HA 0.382 4.722 4.340 -0.000 0.000 0.249 149 L C 0.588 177.438 176.870 -0.033 0.000 1.178 149 L CA -0.561 54.265 54.840 -0.023 0.000 0.811 149 L CB 1.457 43.508 42.059 -0.013 0.000 1.187 149 L HN 0.610 nan 8.230 nan 0.000 0.480 150 T N -0.138 114.404 114.554 -0.021 0.000 2.876 150 T HA 0.701 5.051 4.350 -0.000 0.000 0.289 150 T C -0.526 174.179 174.700 0.008 0.000 1.014 150 T CA -0.344 61.740 62.100 -0.026 0.000 0.986 150 T CB 1.679 70.530 68.868 -0.027 0.000 1.021 150 T HN 0.688 nan 8.240 nan 0.000 0.458 151 A N 2.649 125.481 122.820 0.019 0.000 2.284 151 A HA 0.868 5.188 4.320 -0.000 0.000 0.317 151 A C -0.647 176.973 177.584 0.061 0.000 1.120 151 A CA -0.558 51.522 52.037 0.072 0.000 0.900 151 A CB 0.831 19.913 19.000 0.137 0.000 1.319 151 A HN 0.660 nan 8.150 nan 0.000 0.494 152 V N -0.005 119.957 119.914 0.080 0.000 2.439 152 V HA 0.245 4.365 4.120 -0.000 0.000 0.282 152 V C 0.409 176.537 176.094 0.056 0.000 1.039 152 V CA -0.718 61.627 62.300 0.076 0.000 0.913 152 V CB 0.981 32.864 31.823 0.099 0.000 0.983 152 V HN 0.943 nan 8.190 nan 0.000 0.460 153 C N 6.577 125.894 119.300 0.029 0.000 2.638 153 C HA 0.158 4.618 4.460 -0.000 0.000 0.410 153 C C 1.758 176.638 174.990 -0.183 0.000 1.404 153 C CA -0.084 58.907 59.018 -0.045 0.000 1.651 153 C CB -0.973 26.732 27.740 -0.058 0.000 2.495 153 C HN 0.963 nan 8.230 nan 0.000 0.606 154 M N 3.459 122.919 119.600 -0.232 0.000 2.659 154 M HA 0.023 4.503 4.480 -0.000 0.000 0.243 154 M C 1.604 177.542 176.300 -0.604 0.000 1.111 154 M CA 1.260 56.325 55.300 -0.392 0.000 1.070 154 M CB -0.078 32.175 32.600 -0.577 0.000 1.525 154 M HN 0.781 nan 8.290 nan 0.000 0.517 155 E N -1.227 118.625 120.200 -0.581 0.000 2.391 155 E HA 0.001 4.351 4.350 -0.000 0.000 0.206 155 E C 1.607 177.814 176.600 -0.654 0.000 0.851 155 E CA 0.562 56.664 56.400 -0.497 0.000 1.059 155 E CB 0.609 30.201 29.700 -0.180 0.000 1.065 155 E HN 0.663 nan 8.360 nan 0.000 0.512 156 C N -1.469 117.455 119.300 -0.625 0.000 3.724 156 C HA 0.407 4.867 4.460 -0.000 0.000 0.327 156 C C 0.705 175.548 174.990 -0.245 0.000 1.490 156 C CA -0.487 58.296 59.018 -0.391 0.000 1.825 156 C CB -0.812 26.858 27.740 -0.118 0.000 2.613 156 C HN 0.515 nan 8.230 nan 0.000 0.692 157 F N 0.329 120.278 119.950 -0.001 0.000 2.840 157 F HA -0.178 4.349 4.527 0.000 0.000 0.310 157 F C 1.036 176.838 175.800 0.003 0.000 0.688 157 F CA 0.925 58.920 58.000 -0.008 0.000 1.286 157 F CB -1.955 37.037 39.000 -0.014 0.000 1.612 157 F HN 0.352 nan 8.300 nan 0.000 0.335 158 R N 1.048 121.608 120.500 0.100 0.000 2.571 158 R HA 0.332 4.672 4.340 -0.000 0.000 0.259 158 R C 0.634 176.966 176.300 0.053 0.000 1.226 158 R CA -0.847 55.297 56.100 0.074 0.000 1.157 158 R CB 0.290 30.624 30.300 0.055 0.000 1.220 158 R HN 0.220 nan 8.270 nan 0.000 0.605 159 E N 0.077 120.300 120.200 0.037 0.000 2.414 159 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 159 E C -1.090 175.507 176.600 -0.004 0.000 1.000 159 E CA -0.103 56.307 56.400 0.017 0.000 0.914 159 E CB 0.855 30.558 29.700 0.004 0.000 0.948 159 E HN 0.492 nan 8.360 nan 0.000 0.444 160 A N 2.765 125.575 122.820 -0.018 0.000 2.342 160 A HA 0.636 4.956 4.320 -0.000 0.000 0.323 160 A C 0.018 177.506 177.584 -0.161 0.000 1.125 160 A CA -0.024 51.985 52.037 -0.047 0.000 0.785 160 A CB 1.734 20.751 19.000 0.028 0.000 1.221 160 A HN 0.651 nan 8.150 nan 0.000 0.463 161 A N 1.412 123.987 122.820 -0.409 0.000 2.456 161 A HA 0.592 4.912 4.320 -0.000 0.000 0.237 161 A C -0.097 177.037 177.584 -0.751 0.000 1.217 161 A CA 0.296 51.916 52.037 -0.695 0.000 0.962 161 A CB 0.185 18.561 19.000 -1.040 0.000 1.079 161 A HN 0.750 nan 8.150 nan 0.000 0.536 162 Y N -1.015 119.304 120.300 0.032 0.000 2.605 162 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 162 Y C 0.043 176.029 175.900 0.143 0.000 1.036 162 Y CA -1.141 56.977 58.100 0.031 0.000 1.065 162 Y CB 1.841 40.254 38.460 -0.079 0.000 1.288 162 Y HN -0.064 nan 8.280 nan 0.000 0.481 163 S N 1.434 117.345 115.700 0.351 0.000 2.474 163 S HA 0.337 4.807 4.470 -0.000 0.000 0.321 163 S C -0.885 174.003 174.600 0.479 0.000 1.080 163 S CA -1.045 57.370 58.200 0.360 0.000 1.106 163 S CB 0.925 64.248 63.200 0.205 0.000 0.984 163 S HN 0.440 nan 8.310 nan 0.000 0.464 164 K N 2.740 123.415 120.400 0.458 0.000 2.240 164 K HA 0.295 4.615 4.320 -0.000 0.000 0.271 164 K C -0.046 176.723 176.600 0.283 0.000 1.018 164 K CA -0.679 55.797 56.287 0.315 0.000 0.874 164 K CB 0.882 33.474 32.500 0.153 0.000 1.098 164 K HN 0.569 nan 8.250 nan 0.000 0.458 165 R N 4.551 125.182 120.500 0.218 0.000 2.491 165 R HA 0.074 4.414 4.340 -0.000 0.000 0.283 165 R C 0.693 176.875 176.300 -0.196 0.000 1.072 165 R CA 0.035 56.062 56.100 -0.122 0.000 1.048 165 R CB 0.495 30.655 30.300 -0.233 0.000 0.983 165 R HN 0.748 nan 8.270 nan 0.000 0.450 166 L N 3.006 124.040 121.223 -0.316 0.000 2.202 166 L HA 0.211 4.551 4.340 -0.000 0.000 0.205 166 L C 1.534 178.276 176.870 -0.214 0.000 1.083 166 L CA 0.638 55.320 54.840 -0.264 0.000 0.790 166 L CB -0.317 41.558 42.059 -0.306 0.000 0.942 166 L HN 0.820 nan 8.230 nan 0.000 0.452 167 G N -0.384 108.269 108.800 -0.245 0.000 2.504 167 G HA2 0.209 4.169 3.960 -0.000 0.000 0.257 167 G HA3 0.209 4.169 3.960 -0.000 0.000 0.257 167 G C 0.828 175.629 174.900 -0.164 0.000 1.451 167 G CA 0.574 45.561 45.100 -0.188 0.000 1.059 167 G HN 0.200 nan 8.290 nan 0.000 0.550 168 T N -2.076 112.397 114.554 -0.136 0.000 3.044 168 T HA 0.178 4.528 4.350 -0.000 0.000 0.260 168 T C 0.644 175.279 174.700 -0.107 0.000 1.019 168 T CA 0.218 62.259 62.100 -0.098 0.000 0.921 168 T CB -0.078 68.751 68.868 -0.064 0.000 1.053 168 T HN 0.587 nan 8.240 nan 0.000 0.533 169 E N 2.669 122.774 120.200 -0.158 0.000 2.413 169 E HA 0.046 4.396 4.350 -0.000 0.000 0.263 169 E C 0.353 176.832 176.600 -0.201 0.000 1.015 169 E CA -0.177 56.130 56.400 -0.156 0.000 0.916 169 E CB 0.973 30.574 29.700 -0.165 0.000 0.947 169 E HN 0.705 nan 8.360 nan 0.000 0.440 170 K N 1.444 121.791 120.400 -0.090 0.000 2.380 170 K HA 0.032 4.352 4.320 -0.000 0.000 0.198 170 K C 0.382 177.033 176.600 0.085 0.000 1.070 170 K CA -0.363 55.941 56.287 0.029 0.000 1.040 170 K CB 0.246 32.796 32.500 0.084 0.000 0.903 170 K HN 0.545 nan 8.250 nan 0.000 0.549 171 E N 2.016 122.220 120.200 0.007 0.000 2.392 171 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 171 E C 0.973 177.622 176.600 0.082 0.000 1.024 171 E CA -0.166 56.265 56.400 0.052 0.000 0.903 171 E CB 1.385 31.103 29.700 0.030 0.000 0.963 171 E HN -0.119 nan 8.360 nan 0.000 0.432 172 V N 2.379 122.388 119.914 0.157 0.000 2.233 172 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 172 V C 1.476 177.695 176.094 0.207 0.000 1.050 172 V CA 2.214 64.625 62.300 0.185 0.000 1.010 172 V CB -0.690 31.154 31.823 0.036 0.000 0.637 172 V HN 0.832 nan 8.190 nan 0.000 0.444 173 E N 0.735 121.084 120.200 0.248 0.000 2.003 173 E HA 0.289 4.639 4.350 -0.000 0.000 0.279 173 E C -1.348 175.374 176.600 0.203 0.000 1.132 173 E CA -0.101 56.508 56.400 0.348 0.000 0.888 173 E CB 0.564 30.457 29.700 0.321 0.000 1.056 173 E HN 0.258 nan 8.360 nan 0.000 0.399 174 V N 7.046 127.111 119.914 0.252 0.000 2.398 174 V HA 0.196 4.316 4.120 -0.000 0.000 0.282 174 V C -0.148 176.110 176.094 0.273 0.000 1.014 174 V CA -0.912 61.494 62.300 0.177 0.000 0.838 174 V CB 1.050 32.916 31.823 0.071 0.000 1.018 174 V HN 0.670 nan 8.190 nan 0.000 0.432 175 I N 4.014 124.677 120.570 0.156 0.000 2.618 175 I HA 0.619 4.789 4.170 -0.000 0.000 0.284 175 I C 0.962 177.194 176.117 0.192 0.000 1.146 175 I CA 0.929 62.314 61.300 0.142 0.000 1.425 175 I CB 0.501 38.514 38.000 0.022 0.000 1.383 175 I HN 0.805 nan 8.210 nan 0.000 0.562 176 G N 3.614 112.565 108.800 0.253 0.000 2.340 176 G HA2 0.507 4.467 3.960 -0.000 0.000 0.298 176 G HA3 0.507 4.467 3.960 -0.000 0.000 0.298 176 G C -0.589 174.510 174.900 0.332 0.000 1.498 176 G CA -0.192 45.070 45.100 0.270 0.000 0.847 176 G HN 0.861 nan 8.290 nan 0.000 0.594 177 G N -0.891 108.103 108.800 0.322 0.000 3.019 177 G HA2 0.665 4.625 3.960 -0.000 0.000 0.152 177 G HA3 0.665 4.625 3.960 -0.000 0.000 0.152 177 G C 1.521 176.778 174.900 0.595 0.000 1.320 177 G CA 0.698 46.050 45.100 0.420 0.000 1.013 177 G HN 1.702 nan 8.290 nan 0.000 0.593 178 A N 0.230 123.370 122.820 0.533 0.000 2.178 178 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 178 A C 1.853 179.573 177.584 0.228 0.000 1.157 178 A CA 2.113 54.334 52.037 0.308 0.000 0.689 178 A CB -0.554 18.411 19.000 -0.059 0.000 0.787 178 A HN 0.599 nan 8.150 nan 0.000 0.465 179 D N -0.344 120.168 120.400 0.186 0.000 2.269 179 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 179 D C 1.412 177.724 176.300 0.021 0.000 0.963 179 D CA 1.154 55.208 54.000 0.090 0.000 0.864 179 D CB -0.181 40.664 40.800 0.075 0.000 0.936 179 D HN 0.486 nan 8.370 nan 0.000 0.505 180 K N -1.536 118.897 120.400 0.054 0.000 2.391 180 K HA 0.137 4.457 4.320 -0.000 0.000 0.197 180 K C -0.381 175.977 176.600 -0.403 0.000 1.087 180 K CA 0.024 56.194 56.287 -0.195 0.000 1.012 180 K CB 1.102 33.465 32.500 -0.230 0.000 0.925 180 K HN 0.096 nan 8.250 nan 0.000 0.547 181 Y N -0.489 119.896 120.300 0.141 0.000 2.534 181 Y HA 0.355 4.905 4.550 -0.000 0.000 0.345 181 Y C -0.396 175.736 175.900 0.388 0.000 1.031 181 Y CA -1.278 56.955 58.100 0.222 0.000 1.022 181 Y CB 1.488 40.129 38.460 0.302 0.000 1.292 181 Y HN -0.083 nan 8.280 nan 0.000 0.459 182 H N 0.029 119.340 119.070 0.403 0.000 2.495 182 H HA 0.440 4.996 4.556 -0.000 0.000 0.348 182 H C -0.646 174.912 175.328 0.384 0.000 1.113 182 H CA -1.789 54.427 56.048 0.280 0.000 1.195 182 H CB 1.845 31.671 29.762 0.107 0.000 1.521 182 H HN 0.613 nan 8.280 nan 0.000 0.509 183 S N 1.984 117.991 115.700 0.510 0.000 2.531 183 S HA 0.467 4.936 4.470 -0.000 0.000 0.279 183 S C 0.433 175.166 174.600 0.221 0.000 1.305 183 S CA -0.561 57.870 58.200 0.384 0.000 1.058 183 S CB 0.176 63.613 63.200 0.395 0.000 0.899 183 S HN 0.527 nan 8.310 nan 0.000 0.493 184 V N -0.429 119.620 119.914 0.226 0.000 3.114 184 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 184 V C 0.403 176.615 176.094 0.197 0.000 1.168 184 V CA -1.263 61.153 62.300 0.192 0.000 1.015 184 V CB 0.592 32.562 31.823 0.246 0.000 1.050 184 V HN 1.314 nan 8.190 nan 0.000 0.433 185 C N 2.263 121.658 119.300 0.159 0.000 2.560 185 C HA 0.569 5.029 4.460 -0.000 0.000 0.334 185 C C 2.048 177.250 174.990 0.353 0.000 1.404 185 C CA 0.256 59.384 59.018 0.184 0.000 2.410 185 C CB 0.483 28.291 27.740 0.113 0.000 2.268 185 C HN 1.254 nan 8.230 nan 0.000 0.673 186 R N -0.227 120.510 120.500 0.395 0.000 2.083 186 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 186 R C 2.074 178.576 176.300 0.337 0.000 1.137 186 R CA 1.943 58.262 56.100 0.364 0.000 0.951 186 R CB -0.444 30.061 30.300 0.341 0.000 0.851 186 R HN 0.869 nan 8.270 nan 0.000 0.434 187 L N -0.115 121.264 121.223 0.260 0.000 2.017 187 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 187 L C 2.735 179.725 176.870 0.201 0.000 1.073 187 L CA 1.401 56.376 54.840 0.226 0.000 0.745 187 L CB -0.476 41.668 42.059 0.142 0.000 0.894 187 L HN 0.427 nan 8.230 nan 0.000 0.432 188 C N -1.526 117.865 119.300 0.153 0.000 2.435 188 C HA -0.184 4.276 4.460 -0.000 0.000 0.279 188 C C 2.688 177.733 174.990 0.092 0.000 1.321 188 C CA 0.004 59.083 59.018 0.102 0.000 1.752 188 C CB -0.895 26.881 27.740 0.061 0.000 1.959 188 C HN 0.496 nan 8.230 nan 0.000 0.500 189 Y N 0.530 120.820 120.300 -0.018 0.000 2.151 189 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 189 Y C 1.758 177.486 175.900 -0.286 0.000 1.166 189 Y CA 1.799 59.776 58.100 -0.204 0.000 1.163 189 Y CB -0.395 37.801 38.460 -0.440 0.000 0.974 189 Y HN 0.362 nan 8.280 nan 0.000 0.511 190 F N 0.386 120.413 119.950 0.129 0.000 2.732 190 F HA 0.139 4.666 4.527 -0.000 0.000 0.303 190 F C 1.213 177.012 175.800 -0.002 0.000 1.110 190 F CA -0.228 57.804 58.000 0.053 0.000 1.355 190 F CB -0.106 38.956 39.000 0.103 0.000 1.081 190 F HN -0.209 nan 8.300 nan 0.000 0.565 191 K N 0.000 120.466 120.400 0.110 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.327 56.287 0.067 0.000 0.838 191 K CB 0.000 32.524 32.500 0.041 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543