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 1z08_1_D DATA FIRST_RESID 18 DATA SEQUENCE YSFKVVLLGE GCVGKTSLVL RYCENKFNDK HITTLGASFL TKKLNIGGKR DATA SEQUENCE VNLAIWDTAG QERFHALGPI YYRDSNGAIL VYDITDEDSF QKVKNWVKEL DATA SEQUENCE RKMLGNEICL CIVGNKIDLE KERHVSIQEA ESYAESVGAK HYHTSAKQNK DATA SEQUENCE GIEELFLDLC KRMIET 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 18 Y C 0.000 175.620 175.900 -0.467 0.000 1.272 18 Y CA 0.000 57.917 58.100 -0.305 0.000 1.940 18 Y CB 0.000 38.331 38.460 -0.216 0.000 1.050 19 S N 2.835 118.167 115.700 -0.613 0.000 2.449 19 S HA 0.909 5.379 4.470 0.000 0.000 0.310 19 S C -1.099 173.129 174.600 -0.620 0.000 1.096 19 S CA -0.477 57.463 58.200 -0.434 0.000 1.095 19 S CB 0.700 63.780 63.200 -0.200 0.000 1.007 19 S HN 0.624 nan 8.310 nan 0.000 0.474 20 F N 1.535 121.516 119.950 0.052 0.000 2.551 20 F HA 0.514 5.041 4.527 0.000 0.000 0.316 20 F C 0.185 176.034 175.800 0.082 0.000 1.089 20 F CA -1.004 57.029 58.000 0.057 0.000 0.915 20 F CB 1.673 40.709 39.000 0.059 0.000 1.186 20 F HN 0.310 nan 8.300 nan 0.000 0.456 21 K N 2.561 123.123 120.400 0.269 0.000 2.213 21 K HA 0.716 5.036 4.320 0.000 0.000 0.270 21 K C -1.678 175.043 176.600 0.202 0.000 1.002 21 K CA -0.398 56.026 56.287 0.230 0.000 0.868 21 K CB 1.309 33.881 32.500 0.120 0.000 1.093 21 K HN 0.554 nan 8.250 nan 0.000 0.454 22 V N 5.107 125.173 119.914 0.253 0.000 2.604 22 V HA 0.385 4.505 4.120 0.000 0.000 0.305 22 V C -0.531 175.679 176.094 0.193 0.000 1.043 22 V CA -0.900 61.506 62.300 0.176 0.000 0.888 22 V CB 1.723 33.663 31.823 0.195 0.000 0.995 22 V HN 0.655 nan 8.190 nan 0.000 0.429 23 V N 3.163 123.110 119.914 0.054 0.000 2.715 23 V HA 0.726 4.846 4.120 0.000 0.000 0.310 23 V C -0.648 175.487 176.094 0.069 0.000 1.054 23 V CA -0.897 61.415 62.300 0.021 0.000 0.928 23 V CB 1.823 33.472 31.823 -0.290 0.000 1.007 23 V HN 0.647 nan 8.190 nan 0.000 0.437 24 L N 4.287 125.631 121.223 0.201 0.000 2.289 24 L HA 0.694 5.034 4.340 0.000 0.000 0.285 24 L C -0.525 176.390 176.870 0.075 0.000 1.049 24 L CA -0.182 54.732 54.840 0.122 0.000 0.804 24 L CB 1.463 43.623 42.059 0.167 0.000 1.195 24 L HN 0.583 nan 8.230 nan 0.000 0.428 25 L N 2.460 123.607 121.223 -0.126 0.000 2.393 25 L HA 0.977 5.317 4.340 0.000 0.000 0.260 25 L C -0.039 176.706 176.870 -0.207 0.000 1.002 25 L CA -0.591 54.024 54.840 -0.375 0.000 0.818 25 L CB 2.314 43.734 42.059 -1.066 0.000 1.369 25 L HN 0.719 nan 8.230 nan 0.000 0.412 26 G N 0.298 109.053 108.800 -0.075 0.000 2.361 26 G HA2 0.115 4.075 3.960 0.000 0.000 0.305 26 G HA3 0.115 4.075 3.960 0.000 0.000 0.305 26 G C -1.614 173.397 174.900 0.186 0.000 1.367 26 G CA -0.889 44.291 45.100 0.135 0.000 0.951 26 G HN 0.340 nan 8.290 nan 0.000 0.615 27 E N -0.486 119.823 120.200 0.182 0.000 2.416 27 E HA 0.348 4.698 4.350 0.000 0.000 0.254 27 E C 1.756 178.422 176.600 0.110 0.000 1.241 27 E CA 0.363 56.851 56.400 0.147 0.000 0.969 27 E CB 0.563 30.336 29.700 0.122 0.000 0.999 27 E HN 0.840 nan 8.360 nan 0.000 0.481 28 G N 0.114 108.960 108.800 0.077 0.000 2.471 28 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 28 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 28 G C 1.399 176.269 174.900 -0.051 0.000 1.125 28 G CA 1.001 46.120 45.100 0.030 0.000 0.775 28 G HN 0.580 nan 8.290 nan 0.000 0.548 29 C N 0.017 119.306 119.300 -0.018 0.000 2.799 29 C HA 0.374 4.834 4.460 0.000 0.000 0.267 29 C C 2.714 177.728 174.990 0.039 0.000 1.257 29 C CA 0.318 59.319 59.018 -0.029 0.000 1.702 29 C CB -0.795 26.941 27.740 -0.008 0.000 1.934 29 C HN 0.284 nan 8.230 nan 0.000 0.594 30 V N -0.142 119.815 119.914 0.071 0.000 2.591 30 V HA 0.438 4.558 4.120 0.000 0.000 0.249 30 V C 1.697 177.842 176.094 0.084 0.000 1.053 30 V CA 1.792 64.144 62.300 0.086 0.000 1.068 30 V CB -1.326 30.561 31.823 0.106 0.000 0.689 30 V HN 1.331 nan 8.190 nan 0.000 0.462 31 G N 0.157 109.018 108.800 0.101 0.000 2.181 31 G HA2 -0.186 3.775 3.960 0.000 0.000 0.152 31 G HA3 -0.186 3.775 3.960 0.000 0.000 0.152 31 G C 0.421 175.389 174.900 0.114 0.000 1.026 31 G CA 0.299 45.471 45.100 0.121 0.000 0.699 31 G HN 0.490 nan 8.290 nan 0.000 0.497 32 K N -0.394 120.070 120.400 0.106 0.000 1.991 32 K HA -0.099 4.221 4.320 0.000 0.000 0.212 32 K C 2.586 179.261 176.600 0.125 0.000 1.049 32 K CA 2.047 58.398 56.287 0.107 0.000 0.932 32 K CB -0.344 32.219 32.500 0.106 0.000 0.717 32 K HN 0.310 nan 8.250 nan 0.000 0.441 33 T N 0.998 115.620 114.554 0.113 0.000 2.759 33 T HA -0.118 4.232 4.350 0.000 0.000 0.269 33 T C 2.115 176.871 174.700 0.093 0.000 1.042 33 T CA 1.559 63.714 62.100 0.091 0.000 1.140 33 T CB -0.212 68.686 68.868 0.049 0.000 0.864 33 T HN 0.156 nan 8.240 nan 0.000 0.455 34 S N 1.281 117.045 115.700 0.106 0.000 2.368 34 S HA 0.014 4.484 4.470 0.000 0.000 0.225 34 S C 2.020 176.747 174.600 0.213 0.000 1.030 34 S CA 0.831 59.128 58.200 0.161 0.000 0.999 34 S CB -0.473 62.871 63.200 0.241 0.000 0.844 34 S HN 0.369 nan 8.310 nan 0.000 0.459 35 L N 0.952 122.288 121.223 0.188 0.000 2.017 35 L HA -0.115 4.225 4.340 0.000 0.000 0.208 35 L C 2.367 179.394 176.870 0.260 0.000 1.073 35 L CA 1.091 56.058 54.840 0.212 0.000 0.745 35 L CB -0.779 41.382 42.059 0.169 0.000 0.894 35 L HN 0.222 nan 8.230 nan 0.000 0.432 36 V N -0.268 119.779 119.914 0.222 0.000 2.307 36 V HA -0.281 3.839 4.120 0.000 0.000 0.245 36 V C 2.353 178.511 176.094 0.107 0.000 1.045 36 V CA 1.583 63.987 62.300 0.174 0.000 1.024 36 V CB -0.468 31.440 31.823 0.142 0.000 0.651 36 V HN 0.312 nan 8.190 nan 0.000 0.449 37 L N 0.428 121.707 121.223 0.093 0.000 2.046 37 L HA -0.143 4.197 4.340 0.000 0.000 0.208 37 L C 2.548 179.465 176.870 0.078 0.000 1.077 37 L CA 2.076 56.950 54.840 0.056 0.000 0.747 37 L CB -0.663 41.420 42.059 0.041 0.000 0.896 37 L HN 0.245 nan 8.230 nan 0.000 0.432 38 R N -1.478 119.109 120.500 0.145 0.000 2.073 38 R HA -0.250 4.090 4.340 0.000 0.000 0.234 38 R C 2.264 178.640 176.300 0.127 0.000 1.134 38 R CA 2.044 58.235 56.100 0.152 0.000 0.952 38 R CB -1.229 29.186 30.300 0.192 0.000 0.850 38 R HN 0.503 nan 8.270 nan 0.000 0.433 39 Y N -0.381 119.911 120.300 -0.014 0.000 2.200 39 Y HA -0.171 4.380 4.550 0.000 0.000 0.290 39 Y C 2.056 177.863 175.900 -0.154 0.000 1.137 39 Y CA 1.601 59.632 58.100 -0.116 0.000 1.163 39 Y CB -0.454 37.812 38.460 -0.324 0.000 0.988 39 Y HN 0.177 nan 8.280 nan 0.000 0.518 40 C N -0.291 118.901 119.300 -0.181 0.000 2.504 40 C HA 0.076 4.536 4.460 0.000 0.000 0.279 40 C C 1.851 176.734 174.990 -0.178 0.000 1.358 40 C CA 0.598 59.460 59.018 -0.260 0.000 1.747 40 C CB -0.269 27.369 27.740 -0.170 0.000 2.037 40 C HN 0.500 nan 8.230 nan 0.000 0.503 41 E N -0.149 119.991 120.200 -0.100 0.000 2.601 41 E HA 0.076 4.426 4.350 0.000 0.000 0.219 41 E C 0.027 176.603 176.600 -0.041 0.000 0.964 41 E CA 0.044 56.402 56.400 -0.071 0.000 1.050 41 E CB -0.377 29.291 29.700 -0.052 0.000 1.068 41 E HN 0.395 nan 8.360 nan 0.000 0.496 42 N N 1.849 120.535 118.700 -0.025 0.000 2.727 42 N HA -0.190 4.550 4.740 0.000 0.000 0.249 42 N C -1.046 174.488 175.510 0.039 0.000 1.048 42 N CA 0.805 53.860 53.050 0.009 0.000 0.714 42 N CB -0.938 37.542 38.487 -0.012 0.000 0.959 42 N HN 0.134 nan 8.380 nan 0.000 0.544 43 K N -0.291 120.148 120.400 0.064 0.000 2.395 43 K HA 0.672 4.992 4.320 0.000 0.000 0.247 43 K C -1.000 175.714 176.600 0.189 0.000 0.973 43 K CA -0.752 55.590 56.287 0.091 0.000 0.828 43 K CB 1.703 34.225 32.500 0.038 0.000 1.272 43 K HN 0.081 nan 8.250 nan 0.000 0.439 44 F N 0.839 120.795 119.950 0.010 0.000 2.628 44 F HA 0.409 4.936 4.527 0.000 0.000 0.309 44 F C -1.647 174.162 175.800 0.016 0.000 1.108 44 F CA -0.681 57.330 58.000 0.018 0.000 0.971 44 F CB 1.826 40.840 39.000 0.024 0.000 1.279 44 F HN 0.380 nan 8.300 nan 0.000 0.441 45 N N 4.394 122.594 118.700 -0.833 0.000 2.314 45 N HA 0.185 4.925 4.740 0.000 0.000 0.294 45 N C -0.288 174.719 175.510 -0.839 0.000 1.029 45 N CA -0.471 52.234 53.050 -0.575 0.000 0.845 45 N CB 2.005 40.295 38.487 -0.329 0.000 1.321 45 N HN 0.661 nan 8.380 nan 0.000 0.481 46 D N 0.628 120.841 120.400 -0.311 0.000 2.219 46 D HA -0.089 4.551 4.640 0.000 0.000 0.205 46 D C 0.562 176.809 176.300 -0.088 0.000 0.970 46 D CA 1.215 55.158 54.000 -0.095 0.000 0.851 46 D CB 0.565 41.407 40.800 0.072 0.000 0.943 46 D HN 0.420 nan 8.370 nan 0.000 0.488 47 K N 0.761 121.098 120.400 -0.104 0.000 2.350 47 K HA -0.029 4.291 4.320 0.000 0.000 0.279 47 K C -0.220 176.354 176.600 -0.043 0.000 1.027 47 K CA -0.375 55.883 56.287 -0.049 0.000 0.969 47 K CB 0.537 33.005 32.500 -0.054 0.000 0.954 47 K HN -0.083 nan 8.250 nan 0.000 0.474 48 H N 5.267 124.301 119.070 -0.061 0.000 3.015 48 H HA 0.117 4.673 4.556 0.000 0.000 0.268 48 H C -0.407 174.897 175.328 -0.039 0.000 1.113 48 H CA -0.473 55.548 56.048 -0.046 0.000 1.479 48 H CB 0.065 29.819 29.762 -0.013 0.000 1.493 48 H HN 0.331 nan 8.280 nan 0.000 0.486 49 I N 5.883 126.201 120.570 -0.419 0.000 2.352 49 I HA 0.063 4.233 4.170 0.000 0.000 0.290 49 I C 0.442 176.253 176.117 -0.510 0.000 1.036 49 I CA -0.238 60.848 61.300 -0.357 0.000 1.336 49 I CB 0.511 38.391 38.000 -0.201 0.000 1.407 49 I HN 0.635 nan 8.210 nan 0.000 0.497 50 T N 6.014 120.351 114.554 -0.363 0.000 2.729 50 T HA 0.367 4.717 4.350 0.000 0.000 0.296 50 T C 0.667 175.294 174.700 -0.122 0.000 0.928 50 T CA -0.413 61.548 62.100 -0.233 0.000 1.045 50 T CB 0.460 69.269 68.868 -0.099 0.000 0.902 50 T HN 0.745 nan 8.240 nan 0.000 0.500 51 T N -0.994 113.509 114.554 -0.085 0.000 2.918 51 T HA 0.774 5.124 4.350 0.000 0.000 0.286 51 T C -0.190 174.496 174.700 -0.023 0.000 1.026 51 T CA -1.025 61.047 62.100 -0.047 0.000 1.031 51 T CB 1.149 69.997 68.868 -0.034 0.000 1.046 51 T HN 0.544 nan 8.240 nan 0.000 0.479 52 L N 0.740 121.954 121.223 -0.016 0.000 2.298 52 L HA 0.940 5.280 4.340 0.000 0.000 0.284 52 L C 0.880 177.752 176.870 0.003 0.000 1.013 52 L CA -0.145 54.689 54.840 -0.010 0.000 0.824 52 L CB -0.076 41.977 42.059 -0.009 0.000 1.221 52 L HN 1.912 nan 8.230 nan 0.000 0.418 53 G N 1.810 110.609 108.800 -0.001 0.000 2.746 53 G HA2 0.447 4.407 3.960 0.000 0.000 0.685 53 G HA3 0.447 4.407 3.960 0.000 0.000 0.685 53 G C 0.010 174.959 174.900 0.081 0.000 1.350 53 G CA -0.223 44.895 45.100 0.029 0.000 0.837 53 G HN 2.723 nan 8.290 nan 0.000 0.564 54 A N 0.162 123.082 122.820 0.168 0.000 2.309 54 A HA 0.947 5.267 4.320 0.000 0.000 0.298 54 A C 0.686 178.544 177.584 0.457 0.000 1.165 54 A CA 0.885 53.136 52.037 0.357 0.000 0.821 54 A CB 0.848 20.161 19.000 0.522 0.000 1.102 54 A HN 2.426 nan 8.150 nan 0.000 0.500 55 S N 0.895 116.834 115.700 0.398 0.000 2.632 55 S HA 0.888 5.358 4.470 0.000 0.000 0.289 55 S C -0.602 173.947 174.600 -0.085 0.000 1.115 55 S CA -0.667 57.617 58.200 0.139 0.000 0.889 55 S CB 1.353 64.554 63.200 0.002 0.000 1.116 55 S HN 1.461 nan 8.310 nan 0.000 0.486 56 F N -0.465 119.078 119.950 -0.677 0.000 2.588 56 F HA 0.871 5.398 4.527 0.000 0.000 0.314 56 F C -1.719 173.810 175.800 -0.451 0.000 1.069 56 F CA -1.349 56.130 58.000 -0.868 0.000 0.931 56 F CB 1.052 38.939 39.000 -1.855 0.000 1.260 56 F HN 0.538 nan 8.300 nan 0.000 0.465 57 L N 2.014 123.048 121.223 -0.314 0.000 2.354 57 L HA 0.581 4.921 4.340 0.000 0.000 0.269 57 L C -0.510 176.311 176.870 -0.081 0.000 1.005 57 L CA -0.874 53.797 54.840 -0.282 0.000 0.819 57 L CB 2.580 44.527 42.059 -0.188 0.000 1.311 57 L HN 0.756 nan 8.230 nan 0.000 0.423 58 T N 1.662 116.168 114.554 -0.080 0.000 2.767 58 T HA 0.357 4.707 4.350 0.000 0.000 0.284 58 T C -0.410 174.267 174.700 -0.037 0.000 0.973 58 T CA -0.447 61.664 62.100 0.018 0.000 0.996 58 T CB 1.320 70.222 68.868 0.056 0.000 0.927 58 T HN 0.274 nan 8.240 nan 0.000 0.456 59 K N 2.820 123.214 120.400 -0.010 0.000 2.323 59 K HA 0.434 4.754 4.320 0.000 0.000 0.259 59 K C -0.849 175.754 176.600 0.004 0.000 0.947 59 K CA -0.611 55.646 56.287 -0.051 0.000 0.819 59 K CB 0.849 33.308 32.500 -0.069 0.000 1.109 59 K HN 0.331 nan 8.250 nan 0.000 0.429 60 K N 4.259 124.647 120.400 -0.020 0.000 2.265 60 K HA 0.424 4.744 4.320 0.000 0.000 0.267 60 K C -1.053 175.555 176.600 0.014 0.000 0.994 60 K CA -0.742 55.550 56.287 0.009 0.000 0.860 60 K CB 1.020 33.518 32.500 -0.004 0.000 1.099 60 K HN 0.304 nan 8.250 nan 0.000 0.448 61 L N 2.218 123.472 121.223 0.051 0.000 2.333 61 L HA 0.385 4.725 4.340 0.000 0.000 0.269 61 L C -0.297 176.608 176.870 0.060 0.000 1.010 61 L CA -0.776 54.102 54.840 0.063 0.000 0.818 61 L CB 1.470 43.595 42.059 0.110 0.000 1.306 61 L HN 0.475 nan 8.230 nan 0.000 0.430 62 N N 3.310 122.041 118.700 0.051 0.000 2.469 62 N HA 0.580 5.320 4.740 0.000 0.000 0.253 62 N C -1.147 174.397 175.510 0.056 0.000 0.970 62 N CA -0.099 52.979 53.050 0.047 0.000 0.940 62 N CB 1.593 40.100 38.487 0.032 0.000 1.128 62 N HN 0.432 nan 8.380 nan 0.000 0.503 63 I N -0.485 120.123 120.570 0.064 0.000 2.478 63 I HA 0.287 4.457 4.170 0.000 0.000 0.287 63 I C 0.920 177.072 176.117 0.057 0.000 1.042 63 I CA -0.854 60.485 61.300 0.064 0.000 1.067 63 I CB 2.025 40.073 38.000 0.080 0.000 1.233 63 I HN 0.568 nan 8.210 nan 0.000 0.431 64 G N 4.096 112.924 108.800 0.046 0.000 2.341 64 G HA2 -0.098 3.863 3.960 0.000 0.000 0.292 64 G HA3 -0.098 3.863 3.960 0.000 0.000 0.292 64 G C 1.016 175.938 174.900 0.037 0.000 1.021 64 G CA 0.741 45.865 45.100 0.040 0.000 0.905 64 G HN 1.692 nan 8.290 nan 0.000 0.508 65 G N -2.996 105.824 108.800 0.034 0.000 2.162 65 G HA2 0.312 4.272 3.960 0.000 0.000 0.260 65 G HA3 0.312 4.272 3.960 0.000 0.000 0.260 65 G C 0.468 175.386 174.900 0.031 0.000 0.976 65 G CA 1.759 46.876 45.100 0.029 0.000 0.655 65 G HN 2.176 nan 8.290 nan 0.000 0.533 66 K N -0.632 119.792 120.400 0.040 0.000 2.207 66 K HA 0.980 5.301 4.320 0.000 0.000 0.255 66 K C 0.030 176.658 176.600 0.047 0.000 0.941 66 K CA 0.556 56.868 56.287 0.042 0.000 0.825 66 K CB 0.782 33.315 32.500 0.054 0.000 1.119 66 K HN 1.645 nan 8.250 nan 0.000 0.430 67 R N 1.149 121.670 120.500 0.035 0.000 2.242 67 R HA 0.560 4.901 4.340 0.000 0.000 0.334 67 R C -0.328 175.999 176.300 0.044 0.000 1.071 67 R CA -0.288 55.833 56.100 0.034 0.000 0.922 67 R CB -0.115 30.196 30.300 0.018 0.000 1.023 67 R HN 0.640 nan 8.270 nan 0.000 0.458 68 V N 3.857 123.815 119.914 0.074 0.000 2.394 68 V HA 0.322 4.442 4.120 0.000 0.000 0.282 68 V C 0.055 176.207 176.094 0.097 0.000 1.031 68 V CA -1.143 61.225 62.300 0.112 0.000 0.881 68 V CB 1.667 33.614 31.823 0.206 0.000 0.982 68 V HN 0.934 nan 8.190 nan 0.000 0.451 69 N N 4.306 123.044 118.700 0.062 0.000 2.422 69 N HA 0.354 5.095 4.740 0.000 0.000 0.266 69 N C -1.444 174.140 175.510 0.123 0.000 1.007 69 N CA -0.463 52.624 53.050 0.061 0.000 0.941 69 N CB 1.648 40.142 38.487 0.012 0.000 1.115 69 N HN 0.511 nan 8.380 nan 0.000 0.492 70 L N 3.426 124.738 121.223 0.147 0.000 2.316 70 L HA 0.527 4.867 4.340 0.000 0.000 0.280 70 L C -0.504 176.464 176.870 0.163 0.000 1.006 70 L CA -0.602 54.359 54.840 0.201 0.000 0.836 70 L CB 1.169 43.361 42.059 0.222 0.000 1.221 70 L HN 0.573 nan 8.230 nan 0.000 0.418 71 A N 6.848 129.775 122.820 0.179 0.000 2.316 71 A HA 0.624 4.944 4.320 0.000 0.000 0.311 71 A C -0.355 177.343 177.584 0.190 0.000 1.339 71 A CA -0.286 51.844 52.037 0.154 0.000 0.960 71 A CB -0.378 18.672 19.000 0.082 0.000 1.152 71 A HN 0.666 nan 8.150 nan 0.000 0.547 72 I N 2.671 123.316 120.570 0.125 0.000 2.307 72 I HA 0.239 4.409 4.170 0.000 0.000 0.289 72 I C -0.693 175.500 176.117 0.128 0.000 1.021 72 I CA -0.246 61.165 61.300 0.185 0.000 1.224 72 I CB 0.708 38.803 38.000 0.159 0.000 1.376 72 I HN 0.689 nan 8.210 nan 0.000 0.470 73 W N 5.118 126.526 121.300 0.181 0.000 2.448 73 W HA 0.467 5.127 4.660 0.000 0.000 0.339 73 W C -0.067 176.625 176.519 0.289 0.000 1.124 73 W CA 0.078 57.551 57.345 0.213 0.000 1.262 73 W CB 1.033 30.516 29.460 0.038 0.000 1.251 73 W HN 0.323 nan 8.180 nan 0.000 0.597 74 D N 0.603 121.372 120.400 0.615 0.000 2.859 74 D HA 0.511 5.151 4.640 0.000 0.000 0.223 74 D C -1.324 175.201 176.300 0.376 0.000 1.218 74 D CA -0.258 54.008 54.000 0.444 0.000 0.850 74 D CB 2.096 43.040 40.800 0.240 0.000 1.656 74 D HN 0.172 nan 8.370 nan 0.000 0.484 75 T N 0.870 115.502 114.554 0.131 0.000 2.853 75 T HA 0.693 5.043 4.350 0.000 0.000 0.311 75 T C -1.185 173.492 174.700 -0.038 0.000 1.307 75 T CA -0.309 61.756 62.100 -0.058 0.000 1.019 75 T CB 1.072 69.710 68.868 -0.384 0.000 1.264 75 T HN 0.534 nan 8.240 nan 0.000 0.497 76 A N 1.848 124.664 122.820 -0.007 0.000 2.520 76 A HA 0.577 4.897 4.320 0.000 0.000 0.245 76 A C 0.981 178.614 177.584 0.081 0.000 1.072 76 A CA 0.555 52.623 52.037 0.051 0.000 0.761 76 A CB -0.406 18.623 19.000 0.050 0.000 1.004 76 A HN 1.023 nan 8.150 nan 0.000 0.499 77 G N 0.035 108.913 108.800 0.130 0.000 2.543 77 G HA2 0.467 4.427 3.960 0.000 0.000 0.267 77 G HA3 0.467 4.427 3.960 0.000 0.000 0.267 77 G C 0.288 175.319 174.900 0.217 0.000 1.406 77 G CA 0.462 45.678 45.100 0.192 0.000 1.048 77 G HN 1.195 nan 8.290 nan 0.000 0.548 78 Q N -1.753 118.194 119.800 0.244 0.000 1.918 78 Q HA -0.311 4.029 4.340 0.000 0.000 0.390 78 Q C 1.891 178.027 176.000 0.228 0.000 0.761 78 Q CA 2.048 57.971 55.803 0.200 0.000 0.885 78 Q CB -0.951 27.869 28.738 0.137 0.000 3.219 78 Q HN 0.691 nan 8.270 nan 0.000 0.778 79 E N 0.437 120.748 120.200 0.184 0.000 2.515 79 E HA -0.153 4.197 4.350 0.000 0.000 0.201 79 E C 1.072 177.847 176.600 0.292 0.000 1.071 79 E CA 1.130 57.661 56.400 0.218 0.000 0.880 79 E CB 0.102 29.892 29.700 0.149 0.000 0.828 79 E HN 0.346 nan 8.360 nan 0.000 0.540 80 R N -0.519 120.098 120.500 0.194 0.000 2.335 80 R HA 0.137 4.477 4.340 0.000 0.000 0.210 80 R C 1.613 177.879 176.300 -0.057 0.000 0.892 80 R CA 0.029 56.144 56.100 0.025 0.000 1.048 80 R CB -0.750 29.566 30.300 0.027 0.000 1.067 80 R HN 0.199 nan 8.270 nan 0.000 0.524 81 F N 3.182 123.144 119.950 0.020 0.000 2.161 81 F HA -0.238 4.290 4.527 0.000 0.000 0.300 81 F C 2.436 178.236 175.800 0.000 0.000 1.089 81 F CA 1.882 59.906 58.000 0.040 0.000 1.282 81 F CB -0.234 38.907 39.000 0.236 0.000 1.010 81 F HN 0.205 nan 8.300 nan 0.000 0.485 82 H N -0.510 118.509 119.070 -0.085 0.000 2.489 82 H HA -0.061 4.495 4.556 0.000 0.000 0.295 82 H C 1.900 177.099 175.328 -0.216 0.000 1.082 82 H CA 1.169 57.112 56.048 -0.175 0.000 1.295 82 H CB -0.956 28.796 29.762 -0.017 0.000 1.380 82 H HN 0.363 nan 8.280 nan 0.000 0.548 83 A N 1.411 123.751 122.820 -0.799 0.000 2.121 83 A HA 0.027 4.347 4.320 0.000 0.000 0.218 83 A C 2.399 179.797 177.584 -0.311 0.000 1.154 83 A CA 0.793 52.537 52.037 -0.488 0.000 0.679 83 A CB -0.168 18.570 19.000 -0.437 0.000 0.795 83 A HN 0.372 nan 8.150 nan 0.000 0.458 84 L N -2.513 118.459 121.223 -0.418 0.000 2.519 84 L HA 0.327 4.667 4.340 0.000 0.000 0.194 84 L C 1.477 178.095 176.870 -0.420 0.000 1.072 84 L CA 1.716 56.342 54.840 -0.356 0.000 0.845 84 L CB -1.674 40.187 42.059 -0.330 0.000 1.138 84 L HN 0.567 nan 8.230 nan 0.000 0.487 85 G N 0.646 108.956 108.800 -0.816 0.000 2.750 85 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 85 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 85 G C -1.984 172.740 174.900 -0.295 0.000 1.367 85 G CA -0.103 44.645 45.100 -0.586 0.000 0.871 85 G HN 0.136 nan 8.290 nan 0.000 0.560 86 P HA -0.047 nan 4.420 nan 0.000 0.220 86 P C 2.030 178.974 177.300 -0.593 0.000 1.144 86 P CA 1.218 63.989 63.100 -0.548 0.000 0.800 86 P CB 0.023 31.581 31.700 -0.237 0.000 0.772 87 I N -1.776 118.617 120.570 -0.294 0.000 2.335 87 I HA -0.316 3.854 4.170 0.000 0.000 0.251 87 I C 2.211 178.172 176.117 -0.259 0.000 1.129 87 I CA 1.368 62.525 61.300 -0.237 0.000 1.402 87 I CB -0.258 37.648 38.000 -0.156 0.000 1.069 87 I HN -0.063 nan 8.210 nan 0.000 0.424 88 Y N 1.856 121.966 120.300 -0.317 0.000 2.128 88 Y HA -0.346 4.205 4.550 0.000 0.000 0.284 88 Y C 2.022 177.783 175.900 -0.232 0.000 1.154 88 Y CA 2.372 60.328 58.100 -0.239 0.000 1.149 88 Y CB -0.743 37.723 38.460 0.009 0.000 0.976 88 Y HN 0.469 nan 8.280 nan 0.000 0.505 89 Y N -0.678 119.532 120.300 -0.151 0.000 2.457 89 Y HA 0.364 4.914 4.550 0.000 0.000 0.263 89 Y C 0.966 176.755 175.900 -0.185 0.000 1.164 89 Y CA -0.925 57.014 58.100 -0.268 0.000 1.274 89 Y CB -1.004 37.412 38.460 -0.073 0.000 1.097 89 Y HN -0.151 nan 8.280 nan 0.000 0.523 90 R N 2.807 123.215 120.500 -0.154 0.000 2.537 90 R HA -0.104 4.236 4.340 0.000 0.000 0.281 90 R C -0.160 176.088 176.300 -0.087 0.000 0.988 90 R CA 1.470 57.522 56.100 -0.080 0.000 1.077 90 R CB -0.175 30.028 30.300 -0.162 0.000 0.932 90 R HN 0.590 nan 8.270 nan 0.000 0.409 91 D N 0.942 121.334 120.400 -0.013 0.000 3.028 91 D HA -0.155 4.485 4.640 0.000 0.000 0.207 91 D C -0.784 175.510 176.300 -0.010 0.000 1.100 91 D CA 1.262 55.250 54.000 -0.019 0.000 0.995 91 D CB -1.014 39.755 40.800 -0.051 0.000 1.108 91 D HN 0.484 nan 8.370 nan 0.000 0.421 92 S N 0.673 116.368 115.700 -0.009 0.000 2.549 92 S HA 0.122 4.592 4.470 0.000 0.000 0.283 92 S C 1.462 176.084 174.600 0.037 0.000 1.320 92 S CA -0.316 57.883 58.200 -0.003 0.000 1.058 92 S CB 0.877 64.058 63.200 -0.032 0.000 0.882 92 S HN 0.167 nan 8.310 nan 0.000 0.498 93 N N 1.529 120.277 118.700 0.079 0.000 2.405 93 N HA 0.105 4.845 4.740 0.000 0.000 0.175 93 N C 0.689 176.206 175.510 0.012 0.000 1.051 93 N CA 0.194 53.300 53.050 0.093 0.000 0.899 93 N CB 0.443 39.085 38.487 0.258 0.000 1.000 93 N HN 0.660 nan 8.380 nan 0.000 0.451 94 G N -0.496 108.305 108.800 0.002 0.000 2.660 94 G HA2 0.697 4.658 3.960 0.000 0.000 0.294 94 G HA3 0.697 4.658 3.960 0.000 0.000 0.294 94 G C -1.800 173.071 174.900 -0.049 0.000 1.369 94 G CA -0.375 44.697 45.100 -0.046 0.000 0.912 94 G HN 0.151 nan 8.290 nan 0.000 0.479 95 A N 0.641 123.414 122.820 -0.078 0.000 2.422 95 A HA 0.761 5.081 4.320 0.000 0.000 0.302 95 A C -0.947 176.567 177.584 -0.116 0.000 1.041 95 A CA -0.536 51.442 52.037 -0.099 0.000 0.708 95 A CB 1.163 20.088 19.000 -0.125 0.000 1.257 95 A HN 0.660 nan 8.150 nan 0.000 0.414 96 I N 3.225 123.717 120.570 -0.130 0.000 2.330 96 I HA 0.254 4.424 4.170 0.000 0.000 0.286 96 I C -0.796 175.256 176.117 -0.109 0.000 1.025 96 I CA -0.159 61.046 61.300 -0.159 0.000 1.197 96 I CB 1.077 38.929 38.000 -0.246 0.000 1.358 96 I HN 0.474 nan 8.210 nan 0.000 0.467 97 L N 7.481 128.670 121.223 -0.057 0.000 2.259 97 L HA 0.463 4.803 4.340 0.000 0.000 0.288 97 L C -0.384 176.536 176.870 0.083 0.000 1.051 97 L CA -0.716 54.121 54.840 -0.004 0.000 0.824 97 L CB 0.897 42.996 42.059 0.066 0.000 1.206 97 L HN 0.274 nan 8.230 nan 0.000 0.429 98 V N 3.661 123.613 119.914 0.064 0.000 2.472 98 V HA 0.415 4.535 4.120 0.000 0.000 0.290 98 V C -0.361 175.848 176.094 0.191 0.000 1.037 98 V CA -0.619 61.721 62.300 0.066 0.000 0.908 98 V CB 1.157 32.988 31.823 0.013 0.000 0.985 98 V HN 0.591 nan 8.190 nan 0.000 0.454 99 Y N 0.927 121.298 120.300 0.119 0.000 2.602 99 Y HA 0.794 5.344 4.550 0.000 0.000 0.342 99 Y C -0.725 175.253 175.900 0.129 0.000 1.029 99 Y CA -1.620 56.570 58.100 0.151 0.000 1.080 99 Y CB 1.508 40.116 38.460 0.248 0.000 1.284 99 Y HN 0.514 nan 8.280 nan 0.000 0.485 100 D N 2.098 122.654 120.400 0.259 0.000 2.280 100 D HA 0.170 4.810 4.640 0.000 0.000 0.236 100 D C 0.905 177.355 176.300 0.249 0.000 1.082 100 D CA -0.577 53.509 54.000 0.143 0.000 0.834 100 D CB 1.237 42.118 40.800 0.134 0.000 1.100 100 D HN 0.781 nan 8.370 nan 0.000 0.486 101 I N 1.492 122.142 120.570 0.133 0.000 2.700 101 I HA -0.120 4.051 4.170 0.000 0.000 0.261 101 I C 1.581 177.787 176.117 0.148 0.000 1.219 101 I CA 1.356 62.776 61.300 0.201 0.000 1.463 101 I CB -0.520 37.552 38.000 0.120 0.000 1.092 101 I HN 0.337 nan 8.210 nan 0.000 0.452 102 T N -3.015 111.608 114.554 0.114 0.000 3.100 102 T HA 0.048 4.398 4.350 0.000 0.000 0.253 102 T C 0.612 175.367 174.700 0.093 0.000 1.118 102 T CA 0.022 62.172 62.100 0.085 0.000 1.058 102 T CB -0.319 68.587 68.868 0.063 0.000 0.953 102 T HN 0.386 nan 8.240 nan 0.000 0.515 103 D N 1.077 121.556 120.400 0.132 0.000 2.454 103 D HA 0.248 4.888 4.640 0.000 0.000 0.247 103 D C 0.822 177.215 176.300 0.154 0.000 1.129 103 D CA -0.324 53.751 54.000 0.126 0.000 0.877 103 D CB 1.882 42.757 40.800 0.125 0.000 1.082 103 D HN 0.158 nan 8.370 nan 0.000 0.537 104 E N 2.865 123.131 120.200 0.111 0.000 2.077 104 E HA -0.212 4.138 4.350 0.000 0.000 0.193 104 E C 1.113 177.783 176.600 0.115 0.000 0.989 104 E CA 1.579 58.046 56.400 0.112 0.000 0.800 104 E CB 0.060 29.801 29.700 0.069 0.000 0.746 104 E HN 0.479 nan 8.360 nan 0.000 0.452 105 D N -0.632 119.814 120.400 0.077 0.000 2.144 105 D HA -0.156 4.484 4.640 0.000 0.000 0.199 105 D C 1.931 178.263 176.300 0.054 0.000 0.984 105 D CA 1.815 55.841 54.000 0.043 0.000 0.834 105 D CB -0.350 40.469 40.800 0.031 0.000 0.955 105 D HN 0.267 nan 8.370 nan 0.000 0.465 106 S N -0.832 114.937 115.700 0.114 0.000 2.399 106 S HA -0.200 4.270 4.470 0.000 0.000 0.231 106 S C 2.058 176.766 174.600 0.180 0.000 1.022 106 S CA 0.739 59.035 58.200 0.161 0.000 0.983 106 S CB -0.922 62.407 63.200 0.216 0.000 0.803 106 S HN 0.382 nan 8.310 nan 0.000 0.480 107 F N 2.790 122.723 119.950 -0.029 0.000 2.146 107 F HA 0.032 4.559 4.527 0.000 0.000 0.298 107 F C 2.555 178.203 175.800 -0.254 0.000 1.096 107 F CA 1.535 59.345 58.000 -0.317 0.000 1.275 107 F CB -0.563 38.093 39.000 -0.573 0.000 1.008 107 F HN 0.123 nan 8.300 nan 0.000 0.480 108 Q N 0.651 120.216 119.800 -0.393 0.000 2.167 108 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 108 Q C 2.074 177.865 176.000 -0.348 0.000 0.970 108 Q CA 1.046 56.562 55.803 -0.479 0.000 0.855 108 Q CB -0.488 28.109 28.738 -0.235 0.000 0.911 108 Q HN 0.423 nan 8.270 nan 0.000 0.438 109 K N 0.397 120.687 120.400 -0.184 0.000 2.211 109 K HA -0.018 4.302 4.320 0.000 0.000 0.203 109 K C 2.108 178.676 176.600 -0.053 0.000 1.050 109 K CA 0.406 56.632 56.287 -0.102 0.000 0.945 109 K CB -0.141 32.356 32.500 -0.004 0.000 0.732 109 K HN 0.060 nan 8.250 nan 0.000 0.451 110 V N 1.943 121.818 119.914 -0.064 0.000 2.407 110 V HA -0.235 3.885 4.120 0.000 0.000 0.248 110 V C 2.129 178.217 176.094 -0.011 0.000 1.055 110 V CA 1.609 63.938 62.300 0.050 0.000 1.049 110 V CB -0.355 31.506 31.823 0.063 0.000 0.662 110 V HN 0.335 nan 8.190 nan 0.000 0.455 111 K N 0.353 120.591 120.400 -0.270 0.000 2.103 111 K HA -0.188 4.132 4.320 0.000 0.000 0.207 111 K C 1.923 178.479 176.600 -0.074 0.000 1.048 111 K CA 1.656 57.810 56.287 -0.222 0.000 0.930 111 K CB -0.381 31.811 32.500 -0.514 0.000 0.716 111 K HN 0.477 nan 8.250 nan 0.000 0.444 112 N N 0.278 118.893 118.700 -0.142 0.000 2.223 112 N HA -0.165 4.575 4.740 0.000 0.000 0.185 112 N C 1.464 176.854 175.510 -0.201 0.000 1.016 112 N CA 1.138 54.072 53.050 -0.194 0.000 0.863 112 N CB -0.399 37.915 38.487 -0.288 0.000 0.983 112 N HN 0.350 nan 8.380 nan 0.000 0.429 113 W N 0.951 122.192 121.300 -0.097 0.000 2.418 113 W HA -0.022 4.638 4.660 0.000 0.000 0.292 113 W C 2.149 178.608 176.519 -0.100 0.000 1.213 113 W CA 0.251 57.526 57.345 -0.117 0.000 1.283 113 W CB -0.252 29.145 29.460 -0.106 0.000 1.119 113 W HN -0.188 nan 8.180 nan 0.000 0.542 114 V N 0.912 120.945 119.914 0.199 0.000 2.287 114 V HA -0.364 3.756 4.120 0.000 0.000 0.248 114 V C 2.116 178.247 176.094 0.061 0.000 1.053 114 V CA 2.030 64.404 62.300 0.124 0.000 1.027 114 V CB -0.860 31.063 31.823 0.168 0.000 0.646 114 V HN 0.166 nan 8.190 nan 0.000 0.447 115 K N -0.238 120.184 120.400 0.036 0.000 2.032 115 K HA -0.279 4.041 4.320 0.000 0.000 0.209 115 K C 2.246 178.836 176.600 -0.018 0.000 1.048 115 K CA 2.115 58.400 56.287 -0.003 0.000 0.927 115 K CB -0.203 32.277 32.500 -0.033 0.000 0.712 115 K HN 0.584 nan 8.250 nan 0.000 0.441 116 E N 0.951 121.129 120.200 -0.036 0.000 2.072 116 E HA -0.125 4.225 4.350 0.000 0.000 0.190 116 E C 1.935 178.507 176.600 -0.046 0.000 0.982 116 E CA 0.681 57.057 56.400 -0.041 0.000 0.803 116 E CB 0.069 29.706 29.700 -0.106 0.000 0.755 116 E HN 0.188 nan 8.360 nan 0.000 0.453 117 L N 0.276 121.471 121.223 -0.047 0.000 2.093 117 L HA -0.089 4.251 4.340 0.000 0.000 0.208 117 L C 2.698 179.536 176.870 -0.054 0.000 1.085 117 L CA 0.616 55.382 54.840 -0.123 0.000 0.755 117 L CB -0.332 41.657 42.059 -0.116 0.000 0.904 117 L HN 0.081 nan 8.230 nan 0.000 0.435 118 R N 0.414 120.900 120.500 -0.022 0.000 2.092 118 R HA -0.149 4.191 4.340 0.000 0.000 0.231 118 R C 2.155 178.454 176.300 -0.002 0.000 1.119 118 R CA 1.058 57.151 56.100 -0.012 0.000 0.970 118 R CB -0.414 29.880 30.300 -0.009 0.000 0.864 118 R HN 0.348 nan 8.270 nan 0.000 0.440 119 K N 0.025 120.426 120.400 0.002 0.000 2.057 119 K HA -0.089 4.231 4.320 0.000 0.000 0.207 119 K C 1.860 178.481 176.600 0.036 0.000 1.049 119 K CA 1.259 57.556 56.287 0.016 0.000 0.931 119 K CB 0.123 32.633 32.500 0.018 0.000 0.714 119 K HN -0.007 nan 8.250 nan 0.000 0.440 120 M N -0.235 119.392 119.600 0.044 0.000 2.394 120 M HA 0.039 4.519 4.480 0.000 0.000 0.266 120 M C 1.351 177.698 176.300 0.077 0.000 1.098 120 M CA 1.033 56.390 55.300 0.096 0.000 1.149 120 M CB 0.064 32.783 32.600 0.197 0.000 1.369 120 M HN 0.108 nan 8.290 nan 0.000 0.450 121 L N -1.484 119.761 121.223 0.036 0.000 3.086 121 L HA 0.404 4.744 4.340 0.000 0.000 0.274 121 L C 1.092 177.971 176.870 0.015 0.000 1.184 121 L CA 0.214 55.073 54.840 0.031 0.000 1.002 121 L CB 0.248 42.321 42.059 0.024 0.000 1.383 121 L HN 0.392 nan 8.230 nan 0.000 0.582 122 G N 0.671 109.477 108.800 0.009 0.000 2.601 122 G HA2 -0.364 3.596 3.960 0.000 0.000 0.261 122 G HA3 -0.364 3.596 3.960 0.000 0.000 0.261 122 G C 0.550 175.448 174.900 -0.004 0.000 1.289 122 G CA 0.334 45.436 45.100 0.004 0.000 0.920 122 G HN 0.197 nan 8.290 nan 0.000 0.571 123 N N 0.715 119.413 118.700 -0.004 0.000 2.459 123 N HA 0.005 4.745 4.740 0.000 0.000 0.181 123 N C 2.053 177.559 175.510 -0.007 0.000 1.046 123 N CA 1.371 54.415 53.050 -0.010 0.000 0.904 123 N CB -0.107 38.374 38.487 -0.010 0.000 0.964 123 N HN 0.712 nan 8.380 nan 0.000 0.444 124 E N 0.403 120.604 120.200 0.001 0.000 2.150 124 E HA -0.047 4.303 4.350 0.000 0.000 0.193 124 E C 0.676 177.278 176.600 0.002 0.000 0.985 124 E CA 0.080 56.484 56.400 0.007 0.000 0.814 124 E CB 0.301 30.013 29.700 0.019 0.000 0.752 124 E HN 0.332 nan 8.360 nan 0.000 0.466 125 I N 1.323 121.891 120.570 -0.003 0.000 2.618 125 I HA -0.063 4.107 4.170 0.000 0.000 0.284 125 I C -0.446 175.653 176.117 -0.029 0.000 1.146 125 I CA -0.329 60.963 61.300 -0.013 0.000 1.425 125 I CB 0.466 38.454 38.000 -0.019 0.000 1.383 125 I HN 0.011 nan 8.210 nan 0.000 0.562 126 C N 8.359 127.633 119.300 -0.043 0.000 2.373 126 C HA 0.380 4.840 4.460 0.000 0.000 0.354 126 C C 0.273 175.235 174.990 -0.048 0.000 1.249 126 C CA -0.696 58.292 59.018 -0.051 0.000 1.784 126 C CB -0.958 26.733 27.740 -0.082 0.000 2.408 126 C HN 0.531 nan 8.230 nan 0.000 0.542 127 L N 3.162 124.369 121.223 -0.028 0.000 2.307 127 L HA 0.506 4.846 4.340 0.000 0.000 0.282 127 L C -0.285 176.601 176.870 0.026 0.000 1.051 127 L CA -0.151 54.680 54.840 -0.015 0.000 0.804 127 L CB 0.869 42.923 42.059 -0.008 0.000 1.197 127 L HN 0.636 nan 8.230 nan 0.000 0.431 128 C N 4.141 123.456 119.300 0.024 0.000 2.369 128 C HA 0.541 5.001 4.460 0.000 0.000 0.322 128 C C 0.007 175.061 174.990 0.107 0.000 1.258 128 C CA -0.834 58.249 59.018 0.108 0.000 1.487 128 C CB 0.997 28.693 27.740 -0.074 0.000 2.165 128 C HN 0.435 nan 8.230 nan 0.000 0.483 129 I N 4.078 124.755 120.570 0.179 0.000 2.307 129 I HA 0.335 4.505 4.170 0.000 0.000 0.289 129 I C -0.162 175.998 176.117 0.072 0.000 1.021 129 I CA -0.182 61.262 61.300 0.241 0.000 1.224 129 I CB 0.844 39.103 38.000 0.431 0.000 1.376 129 I HN 0.335 nan 8.210 nan 0.000 0.470 130 V N 5.437 125.373 119.914 0.037 0.000 2.357 130 V HA 0.508 4.629 4.120 0.000 0.000 0.284 130 V C 0.787 176.587 176.094 -0.490 0.000 1.018 130 V CA -0.674 61.498 62.300 -0.214 0.000 0.841 130 V CB 1.630 33.340 31.823 -0.189 0.000 0.991 130 V HN 0.887 nan 8.190 nan 0.000 0.437 131 G N 3.292 111.686 108.800 -0.678 0.000 2.530 131 G HA2 0.296 4.256 3.960 0.000 0.000 0.313 131 G HA3 0.296 4.256 3.960 0.000 0.000 0.313 131 G C -0.179 174.477 174.900 -0.405 0.000 0.971 131 G CA -0.238 44.282 45.100 -0.968 0.000 1.237 131 G HN 0.623 nan 8.290 nan 0.000 0.446 132 N N 1.262 119.735 118.700 -0.377 0.000 2.476 132 N HA 0.303 5.043 4.740 0.000 0.000 0.275 132 N C 0.614 176.083 175.510 -0.069 0.000 1.190 132 N CA -0.478 52.486 53.050 -0.145 0.000 0.977 132 N CB 0.493 38.928 38.487 -0.086 0.000 1.200 132 N HN 0.488 nan 8.380 nan 0.000 0.515 133 K N 0.348 120.737 120.400 -0.018 0.000 3.263 133 K HA -0.132 4.188 4.320 0.000 0.000 0.277 133 K C 0.811 177.410 176.600 -0.002 0.000 1.207 133 K CA 0.780 57.070 56.287 0.005 0.000 0.818 133 K CB -2.178 30.340 32.500 0.031 0.000 1.313 133 K HN 0.657 nan 8.250 nan 0.000 0.512 134 I N -1.367 119.197 120.570 -0.009 0.000 2.916 134 I HA -0.182 3.988 4.170 0.000 0.000 0.267 134 I C 1.834 177.937 176.117 -0.024 0.000 1.263 134 I CA 1.524 62.817 61.300 -0.012 0.000 1.471 134 I CB -0.305 37.686 38.000 -0.015 0.000 1.089 134 I HN 0.187 nan 8.210 nan 0.000 0.468 135 D N 2.314 122.697 120.400 -0.029 0.000 2.310 135 D HA -0.162 4.478 4.640 0.000 0.000 0.212 135 D C 1.438 177.727 176.300 -0.017 0.000 0.965 135 D CA 0.827 54.807 54.000 -0.033 0.000 0.879 135 D CB -0.243 40.524 40.800 -0.056 0.000 0.921 135 D HN 0.506 nan 8.370 nan 0.000 0.510 136 L N 0.544 121.765 121.223 -0.005 0.000 3.036 136 L HA 0.235 4.575 4.340 0.000 0.000 0.237 136 L C 2.288 179.162 176.870 0.006 0.000 1.319 136 L CA -0.004 54.840 54.840 0.007 0.000 1.112 136 L CB -0.053 42.019 42.059 0.022 0.000 1.480 136 L HN -0.006 nan 8.230 nan 0.000 0.506 137 E N 0.914 121.111 120.200 -0.005 0.000 2.160 137 E HA -0.260 4.090 4.350 0.000 0.000 0.195 137 E C 2.361 178.959 176.600 -0.004 0.000 0.991 137 E CA 1.797 58.191 56.400 -0.010 0.000 0.810 137 E CB -0.391 29.294 29.700 -0.025 0.000 0.742 137 E HN 0.607 nan 8.360 nan 0.000 0.466 138 K N 0.675 121.074 120.400 -0.002 0.000 2.362 138 K HA -0.029 4.292 4.320 0.000 0.000 0.200 138 K C 1.791 178.395 176.600 0.007 0.000 1.046 138 K CA 1.369 57.656 56.287 0.001 0.000 0.952 138 K CB -0.269 32.231 32.500 0.001 0.000 0.753 138 K HN 0.662 nan 8.250 nan 0.000 0.466 139 E N -0.311 119.897 120.200 0.013 0.000 2.501 139 E HA 0.090 4.440 4.350 0.000 0.000 0.200 139 E C 0.168 176.783 176.600 0.026 0.000 1.016 139 E CA -0.548 55.864 56.400 0.020 0.000 0.921 139 E CB 0.403 30.118 29.700 0.025 0.000 1.034 139 E HN 0.417 nan 8.360 nan 0.000 0.468 140 R N 0.138 120.652 120.500 0.022 0.000 2.585 140 R HA -0.006 4.334 4.340 0.000 0.000 0.275 140 R C 0.780 177.096 176.300 0.027 0.000 1.018 140 R CA 1.121 57.239 56.100 0.030 0.000 1.072 140 R CB 0.298 30.610 30.300 0.020 0.000 0.953 140 R HN 0.361 nan 8.270 nan 0.000 0.419 141 H N 2.523 121.616 119.070 0.038 0.000 3.457 141 H HA 0.266 4.822 4.556 0.000 0.000 0.255 141 H C 0.010 175.343 175.328 0.008 0.000 1.082 141 H CA 0.282 56.346 56.048 0.026 0.000 1.189 141 H CB 0.558 30.343 29.762 0.039 0.000 1.511 141 H HN 0.362 nan 8.280 nan 0.000 0.527 142 V N 2.100 122.020 119.914 0.010 0.000 2.465 142 V HA 0.406 4.527 4.120 0.000 0.000 0.279 142 V C 0.796 176.821 176.094 -0.115 0.000 1.045 142 V CA -0.365 61.881 62.300 -0.090 0.000 0.938 142 V CB 1.397 33.161 31.823 -0.098 0.000 0.986 142 V HN 0.574 nan 8.190 nan 0.000 0.467 143 S N 4.258 119.846 115.700 -0.187 0.000 2.510 143 S HA 0.287 4.757 4.470 0.000 0.000 0.279 143 S C 1.149 175.636 174.600 -0.188 0.000 1.284 143 S CA -0.495 57.617 58.200 -0.145 0.000 1.059 143 S CB 0.203 63.331 63.200 -0.121 0.000 0.901 143 S HN 0.512 nan 8.310 nan 0.000 0.491 144 I N 4.450 124.965 120.570 -0.092 0.000 2.179 144 I HA -0.185 3.985 4.170 0.000 0.000 0.242 144 I C 3.163 179.192 176.117 -0.147 0.000 1.088 144 I CA 1.860 63.117 61.300 -0.071 0.000 1.357 144 I CB -1.015 37.010 38.000 0.041 0.000 1.051 144 I HN 0.828 nan 8.210 nan 0.000 0.409 145 Q N 0.882 120.624 119.800 -0.097 0.000 2.096 145 Q HA -0.308 4.032 4.340 0.000 0.000 0.204 145 Q C 2.062 178.008 176.000 -0.090 0.000 0.982 145 Q CA 2.117 57.871 55.803 -0.081 0.000 0.850 145 Q CB -1.068 27.641 28.738 -0.049 0.000 0.901 145 Q HN 0.686 nan 8.270 nan 0.000 0.422 146 E N -0.613 119.521 120.200 -0.111 0.000 2.051 146 E HA -0.061 4.289 4.350 0.000 0.000 0.192 146 E C 2.292 178.856 176.600 -0.060 0.000 0.991 146 E CA 0.987 57.343 56.400 -0.074 0.000 0.799 146 E CB -0.228 29.410 29.700 -0.102 0.000 0.748 146 E HN 0.653 nan 8.360 nan 0.000 0.449 147 A N 1.030 123.666 122.820 -0.306 0.000 1.898 147 A HA -0.207 4.113 4.320 0.000 0.000 0.216 147 A C 1.911 179.405 177.584 -0.150 0.000 1.181 147 A CA 1.586 53.450 52.037 -0.290 0.000 0.620 147 A CB -0.446 18.212 19.000 -0.570 0.000 0.819 147 A HN 0.302 nan 8.150 nan 0.000 0.442 148 E N -0.248 119.757 120.200 -0.324 0.000 2.072 148 E HA -0.097 4.253 4.350 0.000 0.000 0.191 148 E C 2.305 178.874 176.600 -0.052 0.000 0.985 148 E CA 1.206 57.478 56.400 -0.214 0.000 0.801 148 E CB -0.143 29.437 29.700 -0.200 0.000 0.750 148 E HN 0.556 nan 8.360 nan 0.000 0.452 149 S N 0.407 116.096 115.700 -0.017 0.000 2.368 149 S HA -0.183 4.287 4.470 0.000 0.000 0.225 149 S C 1.741 176.380 174.600 0.064 0.000 1.030 149 S CA 1.062 59.273 58.200 0.019 0.000 0.999 149 S CB -0.354 62.864 63.200 0.029 0.000 0.844 149 S HN 0.358 nan 8.310 nan 0.000 0.459 150 Y N 2.592 122.918 120.300 0.044 0.000 2.145 150 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 150 Y C 2.410 178.345 175.900 0.059 0.000 1.145 150 Y CA 1.079 59.223 58.100 0.074 0.000 1.148 150 Y CB -0.989 37.573 38.460 0.171 0.000 0.981 150 Y HN 0.192 nan 8.280 nan 0.000 0.507 151 A N 0.560 123.356 122.820 -0.039 0.000 1.892 151 A HA -0.273 4.047 4.320 0.000 0.000 0.218 151 A C 2.216 179.697 177.584 -0.173 0.000 1.188 151 A CA 3.027 55.002 52.037 -0.103 0.000 0.631 151 A CB -1.649 17.412 19.000 0.103 0.000 0.822 151 A HN 0.625 nan 8.150 nan 0.000 0.447 152 E N -0.095 120.038 120.200 -0.112 0.000 2.118 152 E HA -0.201 4.149 4.350 0.000 0.000 0.195 152 E C 2.245 178.769 176.600 -0.127 0.000 0.992 152 E CA 2.246 58.586 56.400 -0.100 0.000 0.804 152 E CB -1.323 28.338 29.700 -0.065 0.000 0.741 152 E HN 1.124 nan 8.360 nan 0.000 0.458 153 S N 0.085 115.687 115.700 -0.163 0.000 2.419 153 S HA -0.068 4.402 4.470 0.000 0.000 0.233 153 S C 1.951 176.435 174.600 -0.192 0.000 1.016 153 S CA 1.575 59.684 58.200 -0.151 0.000 0.974 153 S CB -0.353 62.778 63.200 -0.116 0.000 0.786 153 S HN 1.094 nan 8.310 nan 0.000 0.492 154 V N -2.751 116.984 119.914 -0.300 0.000 3.376 154 V HA 0.710 4.830 4.120 0.000 0.000 0.313 154 V C 1.296 177.297 176.094 -0.155 0.000 1.393 154 V CA -0.110 62.042 62.300 -0.247 0.000 1.125 154 V CB -0.875 30.729 31.823 -0.366 0.000 1.037 154 V HN 0.735 nan 8.190 nan 0.000 0.440 155 G N 0.055 108.777 108.800 -0.129 0.000 2.160 155 G HA2 -0.043 3.917 3.960 0.000 0.000 0.251 155 G HA3 -0.043 3.917 3.960 0.000 0.000 0.251 155 G C 0.299 175.156 174.900 -0.072 0.000 1.008 155 G CA 0.489 45.539 45.100 -0.084 0.000 0.724 155 G HN 1.598 nan 8.290 nan 0.000 0.514 156 A N -0.796 121.972 122.820 -0.087 0.000 2.261 156 A HA 0.876 5.196 4.320 0.000 0.000 0.323 156 A C 0.308 177.866 177.584 -0.044 0.000 1.107 156 A CA -0.443 51.567 52.037 -0.045 0.000 0.883 156 A CB 1.064 20.047 19.000 -0.027 0.000 1.251 156 A HN 0.298 nan 8.150 nan 0.000 0.502 157 K N -0.024 120.363 120.400 -0.022 0.000 2.207 157 K HA 0.402 4.722 4.320 0.000 0.000 0.255 157 K C -1.335 175.155 176.600 -0.183 0.000 0.941 157 K CA -0.486 55.712 56.287 -0.147 0.000 0.825 157 K CB 1.633 33.983 32.500 -0.251 0.000 1.119 157 K HN 0.844 nan 8.250 nan 0.000 0.430 158 H N 1.332 120.181 119.070 -0.369 0.000 2.467 158 H HA 0.343 4.899 4.556 0.000 0.000 0.331 158 H C -1.456 173.514 175.328 -0.597 0.000 1.120 158 H CA -0.079 55.799 56.048 -0.284 0.000 1.270 158 H CB 0.551 30.220 29.762 -0.156 0.000 1.466 158 H HN 0.380 nan 8.280 nan 0.000 0.504 159 Y N 2.209 122.097 120.300 -0.686 0.000 2.524 159 Y HA 0.303 4.853 4.550 0.000 0.000 0.347 159 Y C -0.328 175.199 175.900 -0.620 0.000 1.005 159 Y CA -1.025 56.786 58.100 -0.481 0.000 1.025 159 Y CB 1.541 39.813 38.460 -0.313 0.000 1.275 159 Y HN 0.648 nan 8.280 nan 0.000 0.460 160 H N 1.394 120.471 119.070 0.011 0.000 2.467 160 H HA 0.573 5.130 4.556 0.000 0.000 0.326 160 H C -0.410 174.903 175.328 -0.026 0.000 1.094 160 H CA -0.463 55.577 56.048 -0.014 0.000 1.253 160 H CB 1.830 31.616 29.762 0.039 0.000 1.439 160 H HN 0.748 nan 8.280 nan 0.000 0.479 161 T N -0.574 114.009 114.554 0.049 0.000 2.896 161 T HA 0.463 4.813 4.350 0.000 0.000 0.297 161 T C -0.369 174.331 174.700 -0.001 0.000 1.108 161 T CA -1.118 60.988 62.100 0.010 0.000 1.004 161 T CB 2.174 71.020 68.868 -0.037 0.000 1.159 161 T HN 0.402 nan 8.240 nan 0.000 0.499 162 S N 0.039 115.734 115.700 -0.009 0.000 2.756 162 S HA 0.602 5.072 4.470 0.000 0.000 0.303 162 S C 1.137 175.706 174.600 -0.052 0.000 1.135 162 S CA -0.158 58.019 58.200 -0.038 0.000 1.066 162 S CB 0.617 63.779 63.200 -0.062 0.000 1.008 162 S HN 1.129 nan 8.310 nan 0.000 0.482 163 A N 5.031 127.838 122.820 -0.021 0.000 1.930 163 A HA -0.016 4.304 4.320 0.000 0.000 0.217 163 A C 1.976 179.374 177.584 -0.309 0.000 1.175 163 A CA 1.669 53.715 52.037 0.015 0.000 0.627 163 A CB -0.484 18.662 19.000 0.243 0.000 0.815 163 A HN 0.816 nan 8.150 nan 0.000 0.443 164 K N -0.481 119.511 120.400 -0.681 0.000 2.057 164 K HA -0.148 4.172 4.320 0.000 0.000 0.207 164 K C 1.812 178.060 176.600 -0.587 0.000 1.049 164 K CA 1.783 57.302 56.287 -1.280 0.000 0.931 164 K CB -0.132 31.843 32.500 -0.874 0.000 0.714 164 K HN 0.592 nan 8.250 nan 0.000 0.440 165 Q N -0.209 119.408 119.800 -0.306 0.000 2.282 165 Q HA 0.043 4.383 4.340 0.000 0.000 0.206 165 Q C -0.439 175.502 176.000 -0.097 0.000 0.878 165 Q CA -0.179 55.524 55.803 -0.166 0.000 0.944 165 Q CB 0.586 29.257 28.738 -0.112 0.000 1.100 165 Q HN 0.303 nan 8.270 nan 0.000 0.509 166 N N 1.125 119.772 118.700 -0.089 0.000 2.696 166 N HA -0.176 4.565 4.740 0.000 0.000 0.256 166 N C -1.398 174.115 175.510 0.005 0.000 1.031 166 N CA 1.392 54.433 53.050 -0.015 0.000 0.730 166 N CB -1.056 37.434 38.487 0.004 0.000 0.894 166 N HN 0.314 nan 8.380 nan 0.000 0.544 167 K N 0.088 120.489 120.400 0.001 0.000 2.292 167 K HA 0.737 5.057 4.320 0.000 0.000 0.257 167 K C 1.410 178.029 176.600 0.033 0.000 0.940 167 K CA -0.006 56.291 56.287 0.016 0.000 0.811 167 K CB 0.893 33.394 32.500 0.001 0.000 1.120 167 K HN 1.245 nan 8.250 nan 0.000 0.428 168 G N 0.914 109.742 108.800 0.048 0.000 2.179 168 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 168 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 168 G C 1.135 176.048 174.900 0.022 0.000 0.977 168 G CA 0.736 45.868 45.100 0.053 0.000 0.641 168 G HN 0.766 nan 8.290 nan 0.000 0.533 169 I N 0.351 120.950 120.570 0.049 0.000 2.400 169 I HA 0.016 4.186 4.170 0.000 0.000 0.248 169 I C 2.591 178.771 176.117 0.104 0.000 1.109 169 I CA 1.101 62.441 61.300 0.068 0.000 1.425 169 I CB -0.257 37.839 38.000 0.160 0.000 1.094 169 I HN 0.056 nan 8.210 nan 0.000 0.425 170 E N 1.172 121.474 120.200 0.170 0.000 2.058 170 E HA -0.266 4.084 4.350 0.000 0.000 0.194 170 E C 2.317 178.987 176.600 0.115 0.000 0.997 170 E CA 1.993 58.527 56.400 0.222 0.000 0.801 170 E CB -0.448 29.365 29.700 0.188 0.000 0.746 170 E HN 0.643 nan 8.360 nan 0.000 0.450 171 E N 1.483 121.721 120.200 0.064 0.000 2.072 171 E HA -0.121 4.229 4.350 0.000 0.000 0.191 171 E C 2.031 178.603 176.600 -0.047 0.000 0.985 171 E CA 1.245 57.672 56.400 0.045 0.000 0.801 171 E CB -0.914 28.832 29.700 0.078 0.000 0.750 171 E HN 0.165 nan 8.360 nan 0.000 0.452 172 L N -0.614 120.488 121.223 -0.202 0.000 1.970 172 L HA -0.052 4.288 4.340 0.000 0.000 0.212 172 L C 2.387 178.879 176.870 -0.630 0.000 1.071 172 L CA 2.341 56.791 54.840 -0.649 0.000 0.751 172 L CB -0.770 40.823 42.059 -0.776 0.000 0.889 172 L HN 0.331 nan 8.230 nan 0.000 0.432 173 F N -1.185 118.489 119.950 -0.460 0.000 2.186 173 F HA -0.132 4.395 4.527 0.000 0.000 0.299 173 F C 2.235 177.913 175.800 -0.204 0.000 1.090 173 F CA 1.375 59.117 58.000 -0.430 0.000 1.307 173 F CB -0.696 37.801 39.000 -0.838 0.000 1.019 173 F HN 0.177 nan 8.300 nan 0.000 0.489 174 L N 0.478 121.736 121.223 0.059 0.000 2.017 174 L HA -0.220 4.120 4.340 0.000 0.000 0.208 174 L C 1.889 178.770 176.870 0.020 0.000 1.073 174 L CA 2.021 56.905 54.840 0.073 0.000 0.745 174 L CB -1.046 41.067 42.059 0.091 0.000 0.894 174 L HN 0.066 nan 8.230 nan 0.000 0.432 175 D N -1.285 119.112 120.400 -0.005 0.000 2.144 175 D HA -0.208 4.432 4.640 0.000 0.000 0.199 175 D C 2.127 178.412 176.300 -0.024 0.000 0.984 175 D CA 1.075 55.091 54.000 0.027 0.000 0.834 175 D CB -0.076 40.817 40.800 0.156 0.000 0.955 175 D HN 0.278 nan 8.370 nan 0.000 0.465 176 L N 0.107 121.252 121.223 -0.130 0.000 2.017 176 L HA -0.146 4.194 4.340 0.000 0.000 0.208 176 L C 2.182 178.952 176.870 -0.166 0.000 1.073 176 L CA 1.612 56.352 54.840 -0.165 0.000 0.745 176 L CB -0.879 41.016 42.059 -0.272 0.000 0.894 176 L HN 0.218 nan 8.230 nan 0.000 0.432 177 C N -0.212 119.017 119.300 -0.118 0.000 2.413 177 C HA -0.175 4.285 4.460 0.000 0.000 0.276 177 C C 2.703 177.605 174.990 -0.147 0.000 1.248 177 C CA 1.095 60.026 59.018 -0.145 0.000 1.742 177 C CB -0.891 26.860 27.740 0.017 0.000 2.017 177 C HN 0.521 nan 8.230 nan 0.000 0.481 178 K N 0.229 120.593 120.400 -0.060 0.000 2.057 178 K HA -0.135 4.185 4.320 0.000 0.000 0.207 178 K C 2.233 178.798 176.600 -0.059 0.000 1.049 178 K CA 1.349 57.617 56.287 -0.031 0.000 0.931 178 K CB -0.233 32.268 32.500 0.003 0.000 0.714 178 K HN 0.515 nan 8.250 nan 0.000 0.440 179 R N 0.243 120.696 120.500 -0.078 0.000 2.115 179 R HA 0.021 4.362 4.340 0.000 0.000 0.230 179 R C 2.274 178.495 176.300 -0.131 0.000 1.111 179 R CA 1.184 57.238 56.100 -0.077 0.000 0.976 179 R CB -0.095 30.173 30.300 -0.052 0.000 0.870 179 R HN 0.195 nan 8.270 nan 0.000 0.445 180 M N -0.171 119.270 119.600 -0.266 0.000 2.254 180 M HA -0.067 4.413 4.480 0.000 0.000 0.265 180 M C 1.936 178.070 176.300 -0.276 0.000 1.066 180 M CA 1.424 56.467 55.300 -0.428 0.000 1.123 180 M CB 0.034 32.029 32.600 -1.008 0.000 1.388 180 M HN 0.122 nan 8.290 nan 0.000 0.425 181 I N 0.320 120.789 120.570 -0.167 0.000 2.480 181 I HA -0.227 3.943 4.170 0.000 0.000 0.251 181 I C 2.412 178.558 176.117 0.049 0.000 1.124 181 I CA 0.998 62.333 61.300 0.059 0.000 1.444 181 I CB -0.349 37.709 38.000 0.096 0.000 1.098 181 I HN 0.345 nan 8.210 nan 0.000 0.428 182 E N 1.168 121.372 120.200 0.006 0.000 2.204 182 E HA -0.111 4.239 4.350 0.000 0.000 0.195 182 E C 1.006 177.618 176.600 0.019 0.000 0.990 182 E CA 1.441 57.849 56.400 0.013 0.000 0.821 182 E CB -0.244 29.456 29.700 0.000 0.000 0.750 182 E HN 0.515 nan 8.360 nan 0.000 0.477 183 T N 0.000 114.565 114.554 0.019 0.000 3.816 183 T HA 0.000 4.350 4.350 0.000 0.000 0.228 183 T CA 0.000 62.115 62.100 0.024 0.000 1.349 183 T CB 0.000 68.874 68.868 0.011 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658