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 3l8g_1_A DATA FIRST_RESID 4 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAXRELK KXGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WXDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGXLLSARDY LHIDXAASYX VGDKLEDXQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KKQ 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.590 174.600 -0.017 0.000 1.055 4 S CA 0.000 58.222 58.200 0.037 0.000 1.107 4 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 5 V N 3.257 123.164 119.914 -0.012 0.000 2.607 5 V HA 0.833 4.947 4.120 -0.009 0.000 0.289 5 V C -2.616 173.462 176.094 -0.028 0.000 1.053 5 V CA -1.984 60.298 62.300 -0.031 0.000 0.996 5 V CB 0.605 32.413 31.823 -0.025 0.000 0.995 5 V HN 0.594 nan 8.190 nan 0.000 0.476 6 P HA 0.664 nan 4.420 nan 0.000 0.279 6 P C -0.705 176.674 177.300 0.131 0.000 1.252 6 P CA -0.237 62.899 63.100 0.060 0.000 0.811 6 P CB 1.327 33.044 31.700 0.028 0.000 1.035 7 A N 1.793 124.708 122.820 0.158 0.000 2.515 7 A HA 0.732 5.046 4.320 -0.009 0.000 0.296 7 A C -1.238 176.322 177.584 -0.041 0.000 1.094 7 A CA -0.602 51.415 52.037 -0.033 0.000 0.718 7 A CB 1.082 19.784 19.000 -0.496 0.000 1.307 7 A HN 0.354 nan 8.150 nan 0.000 0.408 8 I N 1.697 122.170 120.570 -0.163 0.000 2.330 8 I HA 0.312 4.476 4.170 -0.009 0.000 0.286 8 I C -1.061 174.946 176.117 -0.183 0.000 1.025 8 I CA -0.206 60.995 61.300 -0.163 0.000 1.197 8 I CB -0.069 37.801 38.000 -0.217 0.000 1.358 8 I HN 0.444 nan 8.210 nan 0.000 0.467 9 F N 6.412 126.394 119.950 0.053 0.000 2.443 9 F HA 0.379 4.899 4.527 -0.011 0.000 0.353 9 F C 0.437 176.267 175.800 0.051 0.000 1.101 9 F CA -0.176 57.856 58.000 0.053 0.000 1.226 9 F CB 0.720 39.737 39.000 0.030 0.000 1.140 9 F HN 0.209 nan 8.300 nan 0.000 0.557 10 L N 3.077 124.444 121.223 0.239 0.000 2.372 10 L HA 0.291 4.626 4.340 -0.009 0.000 0.274 10 L C -0.553 176.421 176.870 0.174 0.000 0.988 10 L CA -1.017 53.922 54.840 0.165 0.000 0.833 10 L CB 1.722 43.861 42.059 0.134 0.000 1.236 10 L HN 0.524 nan 8.230 nan 0.000 0.410 11 D N 2.168 122.651 120.400 0.137 0.000 2.400 11 D HA 0.054 4.688 4.640 -0.009 0.000 0.238 11 D C 0.766 177.142 176.300 0.126 0.000 1.157 11 D CA 0.313 54.386 54.000 0.122 0.000 0.889 11 D CB 1.385 42.235 40.800 0.084 0.000 1.199 11 D HN 0.450 nan 8.370 nan 0.000 0.436 12 R N 1.511 122.092 120.500 0.135 0.000 2.015 12 R HA 0.053 4.388 4.340 -0.009 0.000 0.212 12 R C -0.232 176.097 176.300 0.049 0.000 1.304 12 R CA -0.081 56.101 56.100 0.136 0.000 1.040 12 R CB -0.023 30.402 30.300 0.209 0.000 0.915 12 R HN 0.580 nan 8.270 nan 0.000 0.465 13 D N 0.248 120.669 120.400 0.034 0.000 2.434 13 D HA 0.119 4.753 4.640 -0.009 0.000 0.252 13 D C 0.533 176.800 176.300 -0.054 0.000 1.185 13 D CA 1.421 55.392 54.000 -0.049 0.000 0.886 13 D CB 1.129 41.913 40.800 -0.025 0.000 1.148 13 D HN 0.754 nan 8.370 nan 0.000 0.483 14 G N 2.331 111.071 108.800 -0.100 0.000 2.194 14 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.236 14 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.236 14 G C 1.005 175.881 174.900 -0.039 0.000 0.987 14 G CA 0.536 45.591 45.100 -0.075 0.000 0.635 14 G HN 0.541 nan 8.290 nan 0.000 0.520 15 T N -0.787 113.755 114.554 -0.020 0.000 3.115 15 T HA 0.379 4.723 4.350 -0.009 0.000 0.256 15 T C 2.172 176.896 174.700 0.040 0.000 0.970 15 T CA 0.918 63.030 62.100 0.019 0.000 1.010 15 T CB 0.278 69.173 68.868 0.046 0.000 1.151 15 T HN 0.189 nan 8.240 nan 0.000 0.479 16 I N 1.813 122.410 120.570 0.045 0.000 3.039 16 I HA 0.215 4.379 4.170 -0.009 0.000 0.270 16 I C 0.505 176.611 176.117 -0.019 0.000 1.150 16 I CA 0.268 61.632 61.300 0.108 0.000 1.448 16 I CB 0.355 38.477 38.000 0.203 0.000 1.197 16 I HN 0.269 nan 8.210 nan 0.000 0.450 17 N N 0.851 119.408 118.700 -0.240 0.000 2.284 17 N HA 0.245 4.980 4.740 -0.009 0.000 0.300 17 N C -0.760 174.490 175.510 -0.433 0.000 1.047 17 N CA -0.469 52.234 53.050 -0.578 0.000 0.821 17 N CB 2.483 40.114 38.487 -1.426 0.000 1.337 17 N HN -0.240 nan 8.380 nan 0.000 0.482 18 V N 1.300 120.958 119.914 -0.427 0.000 2.617 18 V HA -0.095 4.020 4.120 -0.009 0.000 0.304 18 V C 0.656 176.420 176.094 -0.551 0.000 1.040 18 V CA 0.354 62.394 62.300 -0.434 0.000 1.149 18 V CB 0.002 31.533 31.823 -0.487 0.000 0.914 18 V HN 0.724 nan 8.190 nan 0.000 0.487 19 D N 3.919 124.090 120.400 -0.382 0.000 2.344 19 D HA 0.079 4.713 4.640 -0.009 0.000 0.253 19 D C 0.767 176.887 176.300 -0.301 0.000 1.255 19 D CA -0.006 53.824 54.000 -0.284 0.000 0.894 19 D CB 0.412 41.117 40.800 -0.159 0.000 1.067 19 D HN 0.562 nan 8.370 nan 0.000 0.492 20 H N 2.462 121.473 119.070 -0.098 0.000 2.622 20 H HA 0.291 4.842 4.556 -0.008 0.000 0.269 20 H C 0.864 176.162 175.328 -0.049 0.000 0.977 20 H CA 0.588 56.594 56.048 -0.070 0.000 1.179 20 H CB 0.746 30.463 29.762 -0.076 0.000 1.458 20 H HN 0.625 nan 8.280 nan 0.000 0.531 21 G N 0.702 109.517 108.800 0.025 0.000 3.380 21 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.685 21 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.685 21 G C -0.930 174.035 174.900 0.109 0.000 1.136 21 G CA -0.611 44.455 45.100 -0.056 0.000 1.011 21 G HN 0.262 nan 8.290 nan 0.000 0.471 22 Y N -2.345 118.067 120.300 0.188 0.000 3.168 22 Y HA -0.230 4.315 4.550 -0.009 0.000 0.207 22 Y C 1.568 177.605 175.900 0.228 0.000 1.280 22 Y CA 0.504 58.806 58.100 0.336 0.000 1.235 22 Y CB -2.091 36.621 38.460 0.420 0.000 1.370 22 Y HN 0.946 nan 8.280 nan 0.000 0.537 23 V N 2.674 122.686 119.914 0.163 0.000 2.540 23 V HA -0.001 4.114 4.120 -0.009 0.000 0.297 23 V C 1.308 177.300 176.094 -0.169 0.000 1.024 23 V CA 1.257 63.545 62.300 -0.019 0.000 1.105 23 V CB 0.579 32.379 31.823 -0.037 0.000 0.938 23 V HN 0.743 nan 8.190 nan 0.000 0.482 24 H N 1.635 120.511 119.070 -0.323 0.000 3.770 24 H HA 0.330 4.880 4.556 -0.010 0.000 0.264 24 H C -0.277 174.867 175.328 -0.306 0.000 1.164 24 H CA -0.489 55.225 56.048 -0.556 0.000 1.158 24 H CB 0.865 29.898 29.762 -1.214 0.000 1.653 24 H HN 0.540 nan 8.280 nan 0.000 0.795 25 E N 1.543 121.433 120.200 -0.517 0.000 2.183 25 E HA 0.295 4.639 4.350 -0.009 0.000 0.271 25 E C 1.127 177.513 176.600 -0.357 0.000 0.919 25 E CA -0.692 55.475 56.400 -0.389 0.000 0.781 25 E CB 2.904 32.358 29.700 -0.410 0.000 1.140 25 E HN 0.157 nan 8.360 nan 0.000 0.402 26 I N 1.488 121.781 120.570 -0.462 0.000 2.194 26 I HA -0.327 3.837 4.170 -0.009 0.000 0.246 26 I C 1.570 177.402 176.117 -0.476 0.000 1.093 26 I CA 1.499 62.352 61.300 -0.745 0.000 1.355 26 I CB -0.168 37.257 38.000 -0.959 0.000 1.046 26 I HN 0.495 nan 8.210 nan 0.000 0.413 27 D N -0.048 120.171 120.400 -0.301 0.000 2.310 27 D HA -0.214 4.420 4.640 -0.009 0.000 0.212 27 D C 1.421 177.643 176.300 -0.130 0.000 0.965 27 D CA 0.946 54.840 54.000 -0.177 0.000 0.879 27 D CB -0.630 40.084 40.800 -0.143 0.000 0.921 27 D HN 0.552 nan 8.370 nan 0.000 0.510 28 N N -0.869 117.740 118.700 -0.151 0.000 2.236 28 N HA -0.005 4.730 4.740 -0.009 0.000 0.196 28 N C -0.670 174.846 175.510 0.009 0.000 1.114 28 N CA -0.357 52.637 53.050 -0.094 0.000 0.859 28 N CB 0.355 38.747 38.487 -0.160 0.000 0.982 28 N HN -0.034 nan 8.380 nan 0.000 0.493 29 F N 2.093 121.932 119.950 -0.186 0.000 2.390 29 F HA 0.248 4.769 4.527 -0.010 0.000 0.361 29 F C -0.089 175.660 175.800 -0.085 0.000 1.124 29 F CA -0.316 57.578 58.000 -0.177 0.000 1.149 29 F CB 0.675 39.494 39.000 -0.301 0.000 1.160 29 F HN -0.140 nan 8.300 nan 0.000 0.501 30 E N 6.693 126.767 120.200 -0.210 0.000 2.186 30 E HA 0.183 4.528 4.350 -0.009 0.000 0.255 30 E C -1.034 175.497 176.600 -0.114 0.000 0.881 30 E CA -0.791 55.594 56.400 -0.025 0.000 0.752 30 E CB 0.769 30.483 29.700 0.023 0.000 1.176 30 E HN 0.444 nan 8.360 nan 0.000 0.421 31 F N 3.219 123.248 119.950 0.131 0.000 2.607 31 F HA 0.056 4.577 4.527 -0.010 0.000 0.374 31 F C 1.123 176.936 175.800 0.021 0.000 1.104 31 F CA 0.266 58.325 58.000 0.098 0.000 1.296 31 F CB 0.320 39.421 39.000 0.169 0.000 1.085 31 F HN 0.372 nan 8.300 nan 0.000 0.584 32 I N 3.680 124.355 120.570 0.175 0.000 2.634 32 I HA -0.040 4.124 4.170 -0.009 0.000 0.284 32 I C 0.205 176.388 176.117 0.109 0.000 1.124 32 I CA -0.346 61.008 61.300 0.088 0.000 1.417 32 I CB 0.226 38.250 38.000 0.040 0.000 1.396 32 I HN 0.444 nan 8.210 nan 0.000 0.571 33 D N 5.288 125.730 120.400 0.069 0.000 2.533 33 D HA 0.062 4.697 4.640 -0.009 0.000 0.236 33 D C 1.113 177.440 176.300 0.043 0.000 1.137 33 D CA 1.278 55.311 54.000 0.056 0.000 0.867 33 D CB 0.826 41.648 40.800 0.037 0.000 1.170 33 D HN 0.915 nan 8.370 nan 0.000 0.474 34 G N 1.079 109.897 108.800 0.031 0.000 2.184 34 G HA2 -0.368 3.586 3.960 -0.009 0.000 0.264 34 G HA3 -0.368 3.586 3.960 -0.009 0.000 0.264 34 G C 1.180 176.087 174.900 0.012 0.000 0.975 34 G CA 0.707 45.815 45.100 0.012 0.000 0.642 34 G HN 0.625 nan 8.290 nan 0.000 0.536 35 V N -0.952 118.984 119.914 0.037 0.000 2.453 35 V HA 0.117 4.232 4.120 -0.009 0.000 0.247 35 V C 2.526 178.624 176.094 0.008 0.000 1.048 35 V CA 2.006 64.334 62.300 0.045 0.000 1.049 35 V CB -0.589 31.298 31.823 0.106 0.000 0.672 35 V HN 0.473 nan 8.190 nan 0.000 0.457 36 I N 0.847 121.387 120.570 -0.050 0.000 2.142 36 I HA -0.192 3.973 4.170 -0.009 0.000 0.240 36 I C 2.563 178.630 176.117 -0.083 0.000 1.078 36 I CA 2.168 63.389 61.300 -0.132 0.000 1.343 36 I CB -0.727 37.092 38.000 -0.302 0.000 1.046 36 I HN 0.276 nan 8.210 nan 0.000 0.405 37 D N 1.401 121.762 120.400 -0.065 0.000 2.116 37 D HA -0.097 4.538 4.640 -0.009 0.000 0.193 37 D C 1.264 177.547 176.300 -0.028 0.000 0.998 37 D CA 1.262 55.237 54.000 -0.043 0.000 0.836 37 D CB -0.386 40.396 40.800 -0.031 0.000 0.951 37 D HN 0.348 nan 8.370 nan 0.000 0.449 41 E N 1.511 121.711 120.200 0.000 0.000 2.047 41 E HA -0.042 4.303 4.350 -0.009 0.000 0.191 41 E C 1.747 178.375 176.600 0.046 0.000 0.987 41 E CA 1.851 58.260 56.400 0.015 0.000 0.799 41 E CB -0.205 29.499 29.700 0.006 0.000 0.752 41 E HN 0.427 nan 8.360 nan 0.000 0.449 42 L N 0.256 121.502 121.223 0.038 0.000 2.021 42 L HA -0.283 4.052 4.340 -0.009 0.000 0.215 42 L C 2.544 179.534 176.870 0.200 0.000 1.074 42 L CA 1.776 56.670 54.840 0.090 0.000 0.760 42 L CB -0.546 41.491 42.059 -0.038 0.000 0.889 42 L HN 0.114 nan 8.230 nan 0.000 0.433 43 K N 0.552 121.014 120.400 0.103 0.000 2.032 43 K HA -0.159 4.155 4.320 -0.009 0.000 0.209 43 K C 1.168 177.800 176.600 0.053 0.000 1.048 43 K CA 1.256 57.590 56.287 0.078 0.000 0.927 43 K CB -0.170 32.349 32.500 0.033 0.000 0.712 43 K HN 0.093 nan 8.250 nan 0.000 0.441 47 F N 2.063 121.997 119.950 -0.027 0.000 2.394 47 F HA 0.690 5.210 4.527 -0.011 0.000 0.340 47 F C 0.949 176.719 175.800 -0.050 0.000 1.105 47 F CA -0.416 57.561 58.000 -0.037 0.000 1.124 47 F CB 1.679 40.650 39.000 -0.049 0.000 1.145 47 F HN 0.166 nan 8.300 nan 0.000 0.505 48 A N 4.442 127.327 122.820 0.108 0.000 2.371 48 A HA 0.646 4.961 4.320 -0.009 0.000 0.257 48 A C -0.710 176.884 177.584 0.017 0.000 1.089 48 A CA -0.421 51.637 52.037 0.036 0.000 0.794 48 A CB 0.235 19.230 19.000 -0.009 0.000 1.029 48 A HN 0.784 nan 8.150 nan 0.000 0.488 49 L N 2.101 123.330 121.223 0.009 0.000 2.333 49 L HA 0.568 4.902 4.340 -0.009 0.000 0.280 49 L C -1.071 175.813 176.870 0.023 0.000 1.004 49 L CA -0.720 54.118 54.840 -0.004 0.000 0.820 49 L CB 1.947 44.019 42.059 0.021 0.000 1.247 49 L HN 0.399 nan 8.230 nan 0.000 0.416 50 V N 3.984 123.905 119.914 0.013 0.000 2.482 50 V HA 0.304 4.418 4.120 -0.009 0.000 0.295 50 V C -0.043 176.185 176.094 0.225 0.000 1.026 50 V CA -0.655 61.727 62.300 0.136 0.000 0.856 50 V CB 2.263 34.130 31.823 0.073 0.000 1.001 50 V HN 0.405 nan 8.190 nan 0.000 0.424 51 V N 5.883 125.957 119.914 0.267 0.000 2.530 51 V HA 0.377 4.491 4.120 -0.009 0.000 0.282 51 V C 0.090 176.399 176.094 0.357 0.000 1.048 51 V CA -0.173 62.294 62.300 0.279 0.000 0.997 51 V CB 1.674 33.648 31.823 0.252 0.000 0.987 51 V HN 0.765 nan 8.190 nan 0.000 0.477 52 V N 1.853 121.951 119.914 0.306 0.000 2.385 52 V HA 0.650 4.764 4.120 -0.009 0.000 0.277 52 V C -0.377 175.852 176.094 0.226 0.000 1.012 52 V CA -0.279 62.190 62.300 0.282 0.000 0.832 52 V CB 1.226 33.173 31.823 0.208 0.000 1.028 52 V HN 0.812 nan 8.190 nan 0.000 0.436 53 T N 3.523 118.233 114.554 0.261 0.000 2.841 53 T HA 0.488 4.832 4.350 -0.009 0.000 0.285 53 T C -0.319 174.496 174.700 0.191 0.000 0.991 53 T CA -0.423 61.815 62.100 0.230 0.000 0.966 53 T CB 1.103 70.145 68.868 0.292 0.000 0.962 53 T HN 0.721 nan 8.240 nan 0.000 0.438 54 N N 4.184 122.969 118.700 0.141 0.000 2.483 54 N HA 0.207 4.941 4.740 -0.009 0.000 0.264 54 N C -0.256 175.331 175.510 0.128 0.000 1.197 54 N CA 0.021 53.140 53.050 0.115 0.000 0.927 54 N CB 0.717 39.265 38.487 0.102 0.000 1.065 54 N HN 0.540 nan 8.380 nan 0.000 0.461 55 Q N 0.699 120.545 119.800 0.076 0.000 3.075 55 Q HA 0.131 4.465 4.340 -0.009 0.000 0.318 55 Q C 0.455 176.458 176.000 0.005 0.000 0.907 55 Q CA -0.150 55.701 55.803 0.080 0.000 0.882 55 Q CB 0.353 29.022 28.738 -0.114 0.000 1.386 55 Q HN 0.695 nan 8.270 nan 0.000 0.408 56 S N -1.642 114.120 115.700 0.104 0.000 2.481 56 S HA -0.081 4.384 4.470 -0.009 0.000 0.231 56 S C 1.795 176.372 174.600 -0.038 0.000 0.996 56 S CA 0.974 59.233 58.200 0.098 0.000 0.942 56 S CB -0.072 63.290 63.200 0.269 0.000 0.768 56 S HN 0.548 nan 8.310 nan 0.000 0.520 57 G N 2.281 111.083 108.800 0.004 0.000 2.507 57 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.221 57 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.221 57 G C 1.310 175.598 174.900 -1.019 0.000 1.119 57 G CA 1.126 45.951 45.100 -0.459 0.000 0.751 57 G HN 0.609 nan 8.290 nan 0.000 0.574 58 I N 1.042 121.034 120.570 -0.964 0.000 2.252 58 I HA -0.113 4.052 4.170 -0.009 0.000 0.245 58 I C 3.150 178.969 176.117 -0.497 0.000 1.102 58 I CA 0.992 61.773 61.300 -0.866 0.000 1.385 58 I CB -0.142 37.378 38.000 -0.799 0.000 1.064 58 I HN 0.237 nan 8.210 nan 0.000 0.414 59 A N 0.384 123.022 122.820 -0.302 0.000 2.119 59 A HA -0.136 4.178 4.320 -0.009 0.000 0.216 59 A C 2.238 179.759 177.584 -0.106 0.000 1.152 59 A CA 1.026 53.035 52.037 -0.047 0.000 0.708 59 A CB -0.370 18.698 19.000 0.114 0.000 0.805 59 A HN 0.274 nan 8.150 nan 0.000 0.460 60 R N -0.821 119.532 120.500 -0.247 0.000 2.200 60 R HA 0.156 4.490 4.340 -0.009 0.000 0.208 60 R C 1.321 177.462 176.300 -0.265 0.000 1.033 60 R CA 1.298 57.235 56.100 -0.273 0.000 1.000 60 R CB -0.407 29.667 30.300 -0.377 0.000 0.906 60 R HN 0.774 nan 8.270 nan 0.000 0.462 61 G N 0.097 108.716 108.800 -0.302 0.000 2.175 61 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.244 61 G HA3 -0.267 3.687 3.960 -0.009 0.000 0.244 61 G C 0.783 175.504 174.900 -0.299 0.000 0.982 61 G CA 0.413 45.368 45.100 -0.241 0.000 0.641 61 G HN 0.285 nan 8.290 nan 0.000 0.527 62 K N -0.506 119.621 120.400 -0.455 0.000 2.147 62 K HA 0.114 4.428 4.320 -0.009 0.000 0.205 62 K C 1.029 177.462 176.600 -0.279 0.000 1.049 62 K CA 1.815 57.868 56.287 -0.390 0.000 0.936 62 K CB -0.262 31.892 32.500 -0.576 0.000 0.722 62 K HN 0.996 nan 8.250 nan 0.000 0.446 63 F N -2.019 117.710 119.950 -0.368 0.000 2.817 63 F HA 0.325 4.846 4.527 -0.010 0.000 0.317 63 F C -0.595 175.088 175.800 -0.196 0.000 1.168 63 F CA -1.464 56.313 58.000 -0.372 0.000 0.911 63 F CB 0.812 39.426 39.000 -0.642 0.000 1.337 63 F HN -0.182 nan 8.300 nan 0.000 0.464 64 T N -2.713 111.923 114.554 0.136 0.000 2.929 64 T HA 0.291 4.635 4.350 -0.009 0.000 0.284 64 T C 0.533 175.311 174.700 0.129 0.000 1.014 64 T CA -0.099 62.035 62.100 0.057 0.000 1.051 64 T CB 1.771 70.690 68.868 0.084 0.000 1.028 64 T HN 0.993 nan 8.240 nan 0.000 0.485 65 E N 0.874 121.072 120.200 -0.003 0.000 2.273 65 E HA -0.164 4.181 4.350 -0.009 0.000 0.198 65 E C 1.894 178.590 176.600 0.160 0.000 1.002 65 E CA 1.202 57.610 56.400 0.013 0.000 0.828 65 E CB -0.408 29.286 29.700 -0.010 0.000 0.747 65 E HN 0.810 nan 8.360 nan 0.000 0.491 66 A N 0.043 122.951 122.820 0.147 0.000 2.044 66 A HA -0.038 4.276 4.320 -0.009 0.000 0.213 66 A C 1.897 179.546 177.584 0.108 0.000 1.169 66 A CA 0.411 52.522 52.037 0.123 0.000 0.724 66 A CB -0.013 19.049 19.000 0.103 0.000 0.840 66 A HN 0.231 nan 8.150 nan 0.000 0.463 67 Q N -1.450 118.437 119.800 0.145 0.000 2.083 67 Q HA -0.079 4.256 4.340 -0.009 0.000 0.198 67 Q C 1.832 177.886 176.000 0.089 0.000 0.969 67 Q CA 1.423 57.295 55.803 0.116 0.000 0.838 67 Q CB -0.317 28.517 28.738 0.161 0.000 0.900 67 Q HN 0.713 nan 8.270 nan 0.000 0.436 68 F N 2.301 122.273 119.950 0.037 0.000 2.069 68 F HA -0.236 4.285 4.527 -0.010 0.000 0.298 68 F C 1.871 177.605 175.800 -0.111 0.000 1.113 68 F CA 1.797 59.767 58.000 -0.050 0.000 1.214 68 F CB -0.070 38.911 39.000 -0.032 0.000 0.978 68 F HN 0.008 nan 8.300 nan 0.000 0.474 69 E N -0.410 119.751 120.200 -0.065 0.000 2.086 69 E HA -0.249 4.095 4.350 -0.009 0.000 0.200 69 E C 2.114 178.620 176.600 -0.157 0.000 1.012 69 E CA 2.199 58.509 56.400 -0.150 0.000 0.812 69 E CB -0.511 29.203 29.700 0.023 0.000 0.743 69 E HN 0.440 nan 8.360 nan 0.000 0.453 70 T N 1.432 115.940 114.554 -0.078 0.000 2.720 70 T HA -0.170 4.174 4.350 -0.009 0.000 0.268 70 T C 1.822 176.477 174.700 -0.075 0.000 1.037 70 T CA 1.028 63.101 62.100 -0.043 0.000 1.144 70 T CB -0.257 68.597 68.868 -0.023 0.000 0.864 70 T HN 0.033 nan 8.240 nan 0.000 0.444 71 L N 1.009 122.126 121.223 -0.178 0.000 2.027 71 L HA -0.042 4.293 4.340 -0.009 0.000 0.206 71 L C 2.532 179.278 176.870 -0.206 0.000 1.074 71 L CA 1.852 56.560 54.840 -0.220 0.000 0.745 71 L CB -1.242 40.651 42.059 -0.276 0.000 0.898 71 L HN 0.174 nan 8.230 nan 0.000 0.433 72 T N -0.569 113.735 114.554 -0.416 0.000 2.788 72 T HA -0.176 4.169 4.350 -0.009 0.000 0.268 72 T C 1.686 176.281 174.700 -0.174 0.000 1.044 72 T CA 1.686 63.542 62.100 -0.406 0.000 1.139 72 T CB -0.176 68.259 68.868 -0.721 0.000 0.867 72 T HN 0.452 nan 8.240 nan 0.000 0.454 73 E N -0.239 119.908 120.200 -0.087 0.000 2.051 73 E HA -0.073 4.272 4.350 -0.009 0.000 0.192 73 E C 0.944 177.667 176.600 0.205 0.000 0.991 73 E CA 0.463 56.887 56.400 0.040 0.000 0.799 73 E CB -0.073 29.702 29.700 0.124 0.000 0.748 73 E HN 0.544 nan 8.360 nan 0.000 0.449 77 W N 1.667 122.851 121.300 -0.194 0.000 2.338 77 W HA -0.041 4.614 4.660 -0.008 0.000 0.304 77 W C 2.532 178.882 176.519 -0.283 0.000 1.212 77 W CA 1.611 58.830 57.345 -0.209 0.000 1.264 77 W CB -0.299 29.040 29.460 -0.203 0.000 1.142 77 W HN -0.004 nan 8.180 nan 0.000 0.512 78 S N 0.682 116.251 115.700 -0.218 0.000 2.370 78 S HA -0.197 4.268 4.470 -0.009 0.000 0.226 78 S C 1.787 176.245 174.600 -0.237 0.000 1.033 78 S CA 1.363 59.356 58.200 -0.345 0.000 1.011 78 S CB -0.724 62.090 63.200 -0.644 0.000 0.852 78 S HN 0.199 nan 8.310 nan 0.000 0.457 79 L N 1.092 122.201 121.223 -0.190 0.000 2.027 79 L HA -0.105 4.230 4.340 -0.009 0.000 0.206 79 L C 2.864 179.666 176.870 -0.114 0.000 1.074 79 L CA 1.209 55.952 54.840 -0.160 0.000 0.745 79 L CB -0.750 41.258 42.059 -0.086 0.000 0.898 79 L HN 0.333 nan 8.230 nan 0.000 0.433 80 A N -0.033 122.732 122.820 -0.092 0.000 1.908 80 A HA -0.319 3.995 4.320 -0.009 0.000 0.218 80 A C 1.924 179.494 177.584 -0.023 0.000 1.181 80 A CA 2.238 54.234 52.037 -0.068 0.000 0.627 80 A CB -0.780 18.155 19.000 -0.108 0.000 0.818 80 A HN 0.501 nan 8.150 nan 0.000 0.445 81 D N -1.601 118.799 120.400 0.000 0.000 2.378 81 D HA -0.074 4.560 4.640 -0.009 0.000 0.222 81 D C 1.599 177.872 176.300 -0.044 0.000 0.980 81 D CA 0.626 54.627 54.000 0.001 0.000 0.907 81 D CB 0.088 40.888 40.800 0.000 0.000 0.899 81 D HN 0.152 nan 8.370 nan 0.000 0.527 82 R N 0.420 120.874 120.500 -0.078 0.000 2.546 82 R HA 0.104 4.439 4.340 -0.009 0.000 0.320 82 R C -0.320 175.937 176.300 -0.072 0.000 1.021 82 R CA 0.053 56.098 56.100 -0.091 0.000 1.088 82 R CB 0.074 30.284 30.300 -0.150 0.000 1.278 82 R HN 0.239 nan 8.270 nan 0.000 0.557 83 D N 0.377 120.745 120.400 -0.053 0.000 2.907 83 D HA -0.130 4.505 4.640 -0.009 0.000 0.226 83 D C -0.714 175.559 176.300 -0.045 0.000 1.141 83 D CA 0.666 54.641 54.000 -0.041 0.000 0.779 83 D CB -1.086 39.695 40.800 -0.033 0.000 1.095 83 D HN -0.022 nan 8.370 nan 0.000 0.430 84 V N 1.196 121.075 119.914 -0.059 0.000 2.326 84 V HA 0.223 4.337 4.120 -0.009 0.000 0.281 84 V C 0.180 176.244 176.094 -0.051 0.000 1.015 84 V CA -0.491 61.779 62.300 -0.050 0.000 0.823 84 V CB 2.076 33.863 31.823 -0.061 0.000 1.009 84 V HN 0.003 nan 8.190 nan 0.000 0.436 85 D N 5.088 125.465 120.400 -0.039 0.000 2.427 85 D HA 0.381 5.016 4.640 -0.009 0.000 0.226 85 D C -0.271 176.013 176.300 -0.026 0.000 1.076 85 D CA -0.262 53.709 54.000 -0.048 0.000 0.849 85 D CB 1.562 42.335 40.800 -0.045 0.000 1.052 85 D HN 0.385 nan 8.370 nan 0.000 0.515 86 L N 3.128 124.335 121.223 -0.026 0.000 2.410 86 L HA 0.089 4.424 4.340 -0.009 0.000 0.273 86 L C 1.609 178.495 176.870 0.026 0.000 1.152 86 L CA -0.182 54.665 54.840 0.012 0.000 0.855 86 L CB 0.859 42.931 42.059 0.023 0.000 1.129 86 L HN 0.330 nan 8.230 nan 0.000 0.463 87 D N 2.190 122.624 120.400 0.056 0.000 2.289 87 D HA 0.084 4.718 4.640 -0.009 0.000 0.207 87 D C 0.721 177.120 176.300 0.165 0.000 0.966 87 D CA 0.564 54.614 54.000 0.083 0.000 0.868 87 D CB 0.797 41.634 40.800 0.063 0.000 0.943 87 D HN 0.696 nan 8.370 nan 0.000 0.514 88 G N 0.359 109.275 108.800 0.194 0.000 2.732 88 G HA2 0.534 4.488 3.960 -0.009 0.000 0.296 88 G HA3 0.534 4.488 3.960 -0.009 0.000 0.296 88 G C -1.486 173.558 174.900 0.240 0.000 1.448 88 G CA -0.628 44.637 45.100 0.275 0.000 0.911 88 G HN -0.007 nan 8.290 nan 0.000 0.528 89 I N 1.468 122.090 120.570 0.088 0.000 2.439 89 I HA 0.335 4.499 4.170 -0.009 0.000 0.283 89 I C -1.222 174.927 176.117 0.053 0.000 1.023 89 I CA -0.653 60.737 61.300 0.150 0.000 1.100 89 I CB 1.660 39.719 38.000 0.098 0.000 1.238 89 I HN 0.400 nan 8.210 nan 0.000 0.445 90 Y N 6.117 126.574 120.300 0.262 0.000 2.377 90 Y HA 0.573 5.119 4.550 -0.006 0.000 0.339 90 Y C -0.272 175.820 175.900 0.320 0.000 1.011 90 Y CA -0.702 57.540 58.100 0.235 0.000 1.093 90 Y CB 1.840 40.395 38.460 0.159 0.000 1.201 90 Y HN 0.486 nan 8.280 nan 0.000 0.455 91 Y N -0.056 120.368 120.300 0.207 0.000 2.615 91 Y HA 0.712 5.256 4.550 -0.010 0.000 0.341 91 Y C -1.409 174.472 175.900 -0.031 0.000 1.089 91 Y CA -2.417 55.726 58.100 0.072 0.000 1.049 91 Y CB 1.134 39.547 38.460 -0.079 0.000 1.296 91 Y HN 0.695 nan 8.280 nan 0.000 0.470 92 C N 4.575 123.849 119.300 -0.044 0.000 2.383 92 C HA 0.603 5.058 4.460 -0.009 0.000 0.330 92 C C -2.194 172.686 174.990 -0.184 0.000 1.168 92 C CA -2.000 56.919 59.018 -0.166 0.000 1.374 92 C CB 1.098 28.840 27.740 0.003 0.000 2.014 92 C HN 0.761 nan 8.230 nan 0.000 0.439 93 P HA 0.153 nan 4.420 nan 0.000 0.261 93 P C -0.148 176.962 177.300 -0.318 0.000 1.268 93 P CA 0.475 63.310 63.100 -0.442 0.000 0.833 93 P CB -0.161 31.151 31.700 -0.645 0.000 1.231 94 H N -0.535 118.546 119.070 0.018 0.000 2.488 94 H HA 0.528 5.078 4.556 -0.010 0.000 0.347 94 H C 0.085 175.491 175.328 0.129 0.000 1.174 94 H CA -0.219 55.886 56.048 0.095 0.000 1.307 94 H CB 0.913 30.713 29.762 0.065 0.000 1.517 94 H HN 0.006 nan 8.280 nan 0.000 0.554 95 H N 1.147 120.331 119.070 0.189 0.000 3.087 95 H HA 0.102 4.653 4.556 -0.009 0.000 0.348 95 H C -2.416 172.962 175.328 0.084 0.000 1.092 95 H CA -2.008 54.106 56.048 0.110 0.000 1.285 95 H CB 2.277 32.082 29.762 0.072 0.000 1.875 95 H HN 0.441 nan 8.280 nan 0.000 0.512 96 P HA -0.108 nan 4.420 nan 0.000 0.217 96 P C 0.549 177.954 177.300 0.176 0.000 1.148 96 P CA 1.388 64.531 63.100 0.071 0.000 0.828 96 P CB 0.355 32.046 31.700 -0.015 0.000 0.783 97 Q N -0.923 119.112 119.800 0.391 0.000 2.204 97 Q HA 0.234 4.568 4.340 -0.009 0.000 0.209 97 Q C 0.832 176.897 176.000 0.108 0.000 0.861 97 Q CA -0.458 55.474 55.803 0.214 0.000 0.971 97 Q CB 0.190 29.037 28.738 0.181 0.000 1.095 97 Q HN 0.130 nan 8.270 nan 0.000 0.486 98 G N 0.113 109.001 108.800 0.148 0.000 2.391 98 G HA2 -0.022 3.933 3.960 -0.009 0.000 0.234 98 G HA3 -0.022 3.933 3.960 -0.009 0.000 0.234 98 G C 0.473 175.391 174.900 0.030 0.000 1.284 98 G CA -0.270 44.873 45.100 0.071 0.000 0.873 98 G HN 0.190 nan 8.290 nan 0.000 0.549 99 S N 0.201 115.895 115.700 -0.011 0.000 2.527 99 S HA 0.036 4.500 4.470 -0.009 0.000 0.222 99 S C 0.803 175.405 174.600 0.003 0.000 0.985 99 S CA -0.001 58.190 58.200 -0.015 0.000 0.921 99 S CB 0.397 63.569 63.200 -0.046 0.000 0.772 99 S HN 0.362 nan 8.310 nan 0.000 0.529 100 V N 2.595 122.531 119.914 0.036 0.000 2.311 100 V HA 0.260 4.374 4.120 -0.009 0.000 0.275 100 V C 1.166 177.294 176.094 0.056 0.000 1.022 100 V CA -0.472 61.869 62.300 0.069 0.000 0.830 100 V CB 1.205 33.126 31.823 0.164 0.000 1.012 100 V HN 0.148 nan 8.190 nan 0.000 0.452 101 E N 4.243 124.437 120.200 -0.010 0.000 2.065 101 E HA -0.287 4.058 4.350 -0.009 0.000 0.201 101 E C 1.935 178.471 176.600 -0.106 0.000 1.016 101 E CA 2.476 58.850 56.400 -0.042 0.000 0.818 101 E CB 0.035 29.703 29.700 -0.054 0.000 0.749 101 E HN 0.897 nan 8.360 nan 0.000 0.453 102 E N -1.258 118.786 120.200 -0.260 0.000 2.396 102 E HA -0.177 4.167 4.350 -0.009 0.000 0.200 102 E C 0.871 177.116 176.600 -0.591 0.000 1.023 102 E CA 0.926 57.036 56.400 -0.483 0.000 0.857 102 E CB -0.240 29.039 29.700 -0.701 0.000 0.775 102 E HN 0.359 nan 8.360 nan 0.000 0.525 103 F N 0.456 120.450 119.950 0.074 0.000 2.706 103 F HA 0.261 4.783 4.527 -0.009 0.000 0.313 103 F C 0.833 176.729 175.800 0.159 0.000 1.096 103 F CA -0.788 57.308 58.000 0.161 0.000 1.219 103 F CB 0.447 39.480 39.000 0.054 0.000 1.051 103 F HN -0.182 nan 8.300 nan 0.000 0.568 104 R N 3.198 123.803 120.500 0.174 0.000 2.248 104 R HA 0.348 4.683 4.340 -0.009 0.000 0.337 104 R C -0.544 175.792 176.300 0.059 0.000 1.085 104 R CA 0.253 56.425 56.100 0.120 0.000 0.934 104 R CB -0.044 30.294 30.300 0.064 0.000 1.034 104 R HN 0.510 nan 8.270 nan 0.000 0.465 105 Q N 1.191 121.021 119.800 0.050 0.000 2.903 105 Q HA 0.149 4.483 4.340 -0.009 0.000 0.277 105 Q C -1.794 174.163 176.000 -0.072 0.000 0.933 105 Q CA -1.056 54.720 55.803 -0.045 0.000 0.822 105 Q CB 0.814 29.471 28.738 -0.134 0.000 1.693 105 Q HN 0.233 nan 8.270 nan 0.000 0.447 106 V N 1.014 120.868 119.914 -0.100 0.000 2.834 106 V HA 0.655 4.770 4.120 -0.009 0.000 0.301 106 V C 0.593 176.564 176.094 -0.206 0.000 1.066 106 V CA 0.284 62.514 62.300 -0.115 0.000 1.052 106 V CB 0.774 32.545 31.823 -0.088 0.000 1.021 106 V HN 1.056 nan 8.190 nan 0.000 0.480 107 C N 1.503 120.666 119.300 -0.229 0.000 3.316 107 C HA 0.712 5.166 4.460 -0.009 0.000 0.360 107 C C 0.050 174.791 174.990 -0.415 0.000 1.560 107 C CA -0.191 58.656 59.018 -0.285 0.000 1.229 107 C CB 1.502 29.082 27.740 -0.267 0.000 1.823 107 C HN 0.802 nan 8.230 nan 0.000 0.440 108 D N -0.926 119.278 120.400 -0.327 0.000 2.503 108 D HA 0.102 4.736 4.640 -0.009 0.000 0.218 108 D C 1.298 177.544 176.300 -0.091 0.000 1.183 108 D CA 0.444 54.205 54.000 -0.398 0.000 0.827 108 D CB -0.717 39.908 40.800 -0.292 0.000 1.034 108 D HN 0.837 nan 8.370 nan 0.000 0.510 109 C N -0.694 118.594 119.300 -0.020 0.000 2.533 109 C HA 0.297 4.752 4.460 -0.009 0.000 0.272 109 C C 1.320 176.368 174.990 0.096 0.000 1.371 109 C CA -0.835 58.213 59.018 0.050 0.000 1.758 109 C CB -1.399 26.378 27.740 0.062 0.000 1.972 109 C HN 0.148 nan 8.230 nan 0.000 0.522 110 R N 2.779 123.361 120.500 0.136 0.000 2.345 110 R HA 0.209 4.544 4.340 -0.009 0.000 0.331 110 R C -0.256 176.137 176.300 0.156 0.000 1.067 110 R CA 0.047 56.238 56.100 0.152 0.000 0.962 110 R CB 0.252 30.642 30.300 0.150 0.000 0.987 110 R HN 0.520 nan 8.270 nan 0.000 0.451 111 K N 5.942 126.390 120.400 0.078 0.000 2.485 111 K HA 0.015 4.329 4.320 -0.009 0.000 0.277 111 K C -1.595 174.988 176.600 -0.030 0.000 0.990 111 K CA -1.073 55.226 56.287 0.019 0.000 0.994 111 K CB 0.554 33.062 32.500 0.014 0.000 0.906 111 K HN 0.512 nan 8.250 nan 0.000 0.488 112 P HA -0.081 nan 4.420 nan 0.000 0.249 112 P C -0.568 176.635 177.300 -0.162 0.000 1.241 112 P CA 0.557 63.575 63.100 -0.136 0.000 0.781 112 P CB 0.206 31.809 31.700 -0.162 0.000 1.088 113 H N 1.672 120.719 119.070 -0.038 0.000 2.732 113 H HA 0.108 4.659 4.556 -0.008 0.000 0.351 113 H C -1.566 173.728 175.328 -0.058 0.000 1.090 113 H CA -1.144 54.877 56.048 -0.045 0.000 1.431 113 H CB 0.432 30.172 29.762 -0.037 0.000 1.447 113 H HN 0.080 nan 8.280 nan 0.000 0.582 114 P HA 0.062 nan 4.420 nan 0.000 0.257 114 P C 0.980 178.245 177.300 -0.059 0.000 1.281 114 P CA -0.024 63.048 63.100 -0.046 0.000 0.826 114 P CB 0.121 31.780 31.700 -0.069 0.000 1.237 118 L N -0.207 120.905 121.223 -0.186 0.000 2.109 118 L HA -0.031 4.303 4.340 -0.009 0.000 0.207 118 L C 2.590 179.431 176.870 -0.049 0.000 1.086 118 L CA 1.540 56.323 54.840 -0.095 0.000 0.760 118 L CB -0.330 41.691 42.059 -0.063 0.000 0.910 118 L HN 0.250 nan 8.230 nan 0.000 0.437 119 S N 0.088 115.738 115.700 -0.084 0.000 2.345 119 S HA -0.185 4.279 4.470 -0.009 0.000 0.220 119 S C 2.230 176.823 174.600 -0.011 0.000 1.031 119 S CA 1.294 59.482 58.200 -0.021 0.000 0.996 119 S CB -0.168 63.026 63.200 -0.009 0.000 0.882 119 S HN 0.409 nan 8.310 nan 0.000 0.445 120 A N 2.109 124.751 122.820 -0.296 0.000 1.917 120 A HA -0.203 4.111 4.320 -0.009 0.000 0.219 120 A C 2.215 179.894 177.584 0.159 0.000 1.182 120 A CA 1.994 53.971 52.037 -0.099 0.000 0.633 120 A CB -0.897 18.029 19.000 -0.123 0.000 0.819 120 A HN 0.650 nan 8.150 nan 0.000 0.448 121 R N -0.469 120.104 120.500 0.123 0.000 2.083 121 R HA -0.192 4.142 4.340 -0.009 0.000 0.237 121 R C 1.431 177.805 176.300 0.124 0.000 1.137 121 R CA 2.060 58.236 56.100 0.128 0.000 0.951 121 R CB -0.394 29.942 30.300 0.060 0.000 0.851 121 R HN 0.510 nan 8.270 nan 0.000 0.434 122 D N -0.768 119.713 120.400 0.135 0.000 2.149 122 D HA -0.170 4.465 4.640 -0.009 0.000 0.201 122 D C 1.555 177.984 176.300 0.214 0.000 0.972 122 D CA 1.047 55.145 54.000 0.163 0.000 0.835 122 D CB -0.281 40.603 40.800 0.139 0.000 0.966 122 D HN 0.354 nan 8.370 nan 0.000 0.476 123 Y N 0.449 120.828 120.300 0.132 0.000 2.519 123 Y HA 0.168 4.712 4.550 -0.010 0.000 0.287 123 Y C 1.499 177.487 175.900 0.146 0.000 1.128 123 Y CA 0.767 58.955 58.100 0.146 0.000 1.282 123 Y CB 0.111 38.690 38.460 0.199 0.000 1.027 123 Y HN -0.140 nan 8.280 nan 0.000 0.551 124 L N -0.928 120.271 121.223 -0.040 0.000 2.966 124 L HA 0.171 4.505 4.340 -0.009 0.000 0.262 124 L C -0.276 176.623 176.870 0.048 0.000 1.165 124 L CA -0.072 54.700 54.840 -0.114 0.000 0.978 124 L CB -0.030 42.027 42.059 -0.003 0.000 1.337 124 L HN 0.112 nan 8.230 nan 0.000 0.563 125 H N 1.280 120.335 119.070 -0.026 0.000 2.702 125 H HA -0.148 4.404 4.556 -0.006 0.000 0.328 125 H C -0.419 174.914 175.328 0.008 0.000 1.111 125 H CA 0.174 56.219 56.048 -0.006 0.000 1.109 125 H CB -1.245 28.500 29.762 -0.028 0.000 1.606 125 H HN 0.193 nan 8.280 nan 0.000 0.399 126 I N 1.555 122.091 120.570 -0.056 0.000 2.353 126 I HA 0.151 4.316 4.170 -0.009 0.000 0.293 126 I C 1.117 177.193 176.117 -0.068 0.000 0.992 126 I CA -0.557 60.726 61.300 -0.028 0.000 1.268 126 I CB 1.024 39.072 38.000 0.080 0.000 1.387 126 I HN 0.408 nan 8.210 nan 0.000 0.478 130 A N 0.218 123.023 122.820 -0.026 0.000 2.423 130 A HA 0.672 4.986 4.320 -0.009 0.000 0.246 130 A C 0.782 178.406 177.584 0.067 0.000 1.278 130 A CA 0.791 52.831 52.037 0.005 0.000 0.903 130 A CB -0.183 18.841 19.000 0.040 0.000 0.997 130 A HN 0.340 nan 8.150 nan 0.000 0.510 131 S N -1.537 114.168 115.700 0.008 0.000 2.747 131 S HA 0.789 5.253 4.470 -0.009 0.000 0.300 131 S C -0.848 173.681 174.600 -0.119 0.000 1.121 131 S CA -0.232 58.038 58.200 0.117 0.000 0.995 131 S CB 0.682 64.022 63.200 0.234 0.000 1.113 131 S HN 0.385 nan 8.310 nan 0.000 0.547 135 G N 2.310 111.142 108.800 0.053 0.000 2.687 135 G HA2 0.693 4.648 3.960 -0.009 0.000 0.291 135 G HA3 0.693 4.648 3.960 -0.009 0.000 0.291 135 G C -0.547 174.373 174.900 0.034 0.000 1.420 135 G CA 0.244 45.371 45.100 0.045 0.000 0.796 135 G HN 0.661 nan 8.290 nan 0.000 0.485 136 D N -1.189 119.226 120.400 0.024 0.000 2.433 136 D HA 0.171 4.805 4.640 -0.009 0.000 0.211 136 D C 0.408 176.714 176.300 0.010 0.000 1.114 136 D CA 0.261 54.270 54.000 0.015 0.000 0.837 136 D CB 0.623 41.425 40.800 0.003 0.000 0.984 136 D HN 0.278 nan 8.370 nan 0.000 0.505 137 K N -0.109 120.297 120.400 0.010 0.000 2.350 137 K HA 0.281 4.595 4.320 -0.009 0.000 0.241 137 K C 0.406 177.006 176.600 -0.000 0.000 0.994 137 K CA -0.988 55.301 56.287 0.004 0.000 0.839 137 K CB 2.618 35.120 32.500 0.003 0.000 1.244 137 K HN -0.174 nan 8.250 nan 0.000 0.443 138 L N 2.208 123.428 121.223 -0.005 0.000 2.013 138 L HA -0.235 4.100 4.340 -0.009 0.000 0.212 138 L C 1.849 178.705 176.870 -0.023 0.000 1.073 138 L CA 2.022 56.854 54.840 -0.013 0.000 0.753 138 L CB -0.354 41.696 42.059 -0.015 0.000 0.890 138 L HN 0.654 nan 8.230 nan 0.000 0.432 139 E N -0.137 120.050 120.200 -0.023 0.000 2.209 139 E HA -0.140 4.204 4.350 -0.009 0.000 0.196 139 E C 0.645 177.226 176.600 -0.032 0.000 0.993 139 E CA 0.733 57.112 56.400 -0.034 0.000 0.819 139 E CB -1.038 28.646 29.700 -0.026 0.000 0.745 139 E HN 0.589 nan 8.360 nan 0.000 0.477 143 A N 1.367 124.140 122.820 -0.078 0.000 1.883 143 A HA -0.081 4.233 4.320 -0.009 0.000 0.217 143 A C 2.100 179.612 177.584 -0.120 0.000 1.186 143 A CA 2.230 54.214 52.037 -0.090 0.000 0.624 143 A CB -0.789 18.165 19.000 -0.078 0.000 0.822 143 A HN 0.431 nan 8.150 nan 0.000 0.444 144 A N -0.738 122.011 122.820 -0.119 0.000 1.883 144 A HA -0.052 4.262 4.320 -0.009 0.000 0.217 144 A C 2.272 179.783 177.584 -0.122 0.000 1.186 144 A CA 1.880 53.833 52.037 -0.141 0.000 0.624 144 A CB -1.119 17.818 19.000 -0.105 0.000 0.822 144 A HN 0.431 nan 8.150 nan 0.000 0.444 145 V N -0.230 119.628 119.914 -0.094 0.000 2.282 145 V HA -0.309 3.805 4.120 -0.009 0.000 0.249 145 V C 3.076 179.123 176.094 -0.078 0.000 1.057 145 V CA 2.242 64.494 62.300 -0.080 0.000 1.032 145 V CB -1.117 30.668 31.823 -0.065 0.000 0.645 145 V HN 0.654 nan 8.190 nan 0.000 0.447 146 A N -0.340 122.434 122.820 -0.078 0.000 1.877 146 A HA -0.104 4.210 4.320 -0.009 0.000 0.216 146 A C 2.241 179.778 177.584 -0.078 0.000 1.186 146 A CA 1.990 53.987 52.037 -0.068 0.000 0.620 146 A CB -0.762 18.203 19.000 -0.059 0.000 0.822 146 A HN 0.658 nan 8.150 nan 0.000 0.443 147 A N -1.594 121.160 122.820 -0.111 0.000 2.235 147 A HA 0.175 4.490 4.320 -0.009 0.000 0.208 147 A C 0.977 178.494 177.584 -0.112 0.000 1.172 147 A CA 0.969 52.926 52.037 -0.133 0.000 0.786 147 A CB -0.606 18.259 19.000 -0.224 0.000 0.804 147 A HN 0.654 nan 8.150 nan 0.000 0.479 148 N N -1.712 116.931 118.700 -0.095 0.000 2.776 148 N HA -0.137 4.597 4.740 -0.009 0.000 0.250 148 N C -0.395 175.065 175.510 -0.082 0.000 1.112 148 N CA 0.879 53.882 53.050 -0.078 0.000 0.733 148 N CB -2.023 36.429 38.487 -0.060 0.000 1.097 148 N HN 0.181 nan 8.380 nan 0.000 0.558 149 V N 0.159 120.011 119.914 -0.103 0.000 2.493 149 V HA 0.143 4.257 4.120 -0.009 0.000 0.292 149 V C 2.164 178.181 176.094 -0.129 0.000 1.016 149 V CA 0.882 63.130 62.300 -0.085 0.000 1.097 149 V CB 0.743 32.514 31.823 -0.086 0.000 0.947 149 V HN 0.468 nan 8.190 nan 0.000 0.479 150 G N 4.594 113.300 108.800 -0.158 0.000 2.446 150 G HA2 -0.117 3.838 3.960 -0.009 0.000 0.217 150 G HA3 -0.117 3.838 3.960 -0.009 0.000 0.217 150 G C 0.650 175.361 174.900 -0.315 0.000 1.168 150 G CA 0.856 45.827 45.100 -0.215 0.000 0.771 150 G HN 0.636 nan 8.290 nan 0.000 0.551 151 T N 0.789 115.055 114.554 -0.480 0.000 2.847 151 T HA 0.498 4.842 4.350 -0.009 0.000 0.291 151 T C -0.764 173.669 174.700 -0.446 0.000 0.998 151 T CA -0.540 61.185 62.100 -0.624 0.000 0.967 151 T CB 1.955 70.158 68.868 -1.109 0.000 0.954 151 T HN 0.070 nan 8.240 nan 0.000 0.441 152 K N 2.496 122.689 120.400 -0.344 0.000 2.263 152 K HA 0.594 4.908 4.320 -0.009 0.000 0.272 152 K C -0.854 175.659 176.600 -0.146 0.000 1.033 152 K CA -0.697 55.480 56.287 -0.185 0.000 0.884 152 K CB 1.535 33.964 32.500 -0.119 0.000 1.107 152 K HN 0.308 nan 8.250 nan 0.000 0.460 153 V N 4.879 124.758 119.914 -0.059 0.000 2.334 153 V HA 0.225 4.339 4.120 -0.009 0.000 0.281 153 V C -0.489 175.647 176.094 0.071 0.000 1.016 153 V CA -0.980 61.347 62.300 0.046 0.000 0.832 153 V CB 1.058 32.939 31.823 0.096 0.000 0.999 153 V HN 0.560 nan 8.190 nan 0.000 0.439 154 L N 6.922 128.199 121.223 0.091 0.000 2.375 154 L HA 0.715 5.050 4.340 -0.009 0.000 0.271 154 L C -0.006 176.912 176.870 0.079 0.000 1.107 154 L CA 0.301 55.183 54.840 0.070 0.000 0.806 154 L CB 1.752 43.848 42.059 0.061 0.000 1.146 154 L HN 0.603 nan 8.230 nan 0.000 0.447 155 V N 2.216 122.163 119.914 0.055 0.000 2.960 155 V HA 0.633 4.748 4.120 -0.009 0.000 0.315 155 V C 0.418 176.530 176.094 0.030 0.000 1.087 155 V CA -0.841 61.488 62.300 0.048 0.000 0.982 155 V CB 1.799 33.647 31.823 0.042 0.000 1.039 155 V HN 0.728 nan 8.190 nan 0.000 0.437 156 R N 0.404 120.918 120.500 0.024 0.000 2.427 156 R HA 0.151 4.485 4.340 -0.009 0.000 0.262 156 R C 1.132 177.433 176.300 0.002 0.000 0.943 156 R CA 0.676 56.784 56.100 0.013 0.000 1.081 156 R CB 0.143 30.451 30.300 0.013 0.000 1.166 156 R HN 0.965 nan 8.270 nan 0.000 0.534 157 T N -3.147 111.406 114.554 -0.001 0.000 3.107 157 T HA 0.199 4.544 4.350 -0.009 0.000 0.249 157 T C 1.086 175.765 174.700 -0.035 0.000 1.096 157 T CA 0.251 62.343 62.100 -0.015 0.000 1.012 157 T CB 0.778 69.639 68.868 -0.011 0.000 0.977 157 T HN 0.243 nan 8.240 nan 0.000 0.527 158 G N 0.740 109.522 108.800 -0.030 0.000 3.364 158 G HA2 0.409 4.363 3.960 -0.009 0.000 0.191 158 G HA3 0.409 4.363 3.960 -0.009 0.000 0.191 158 G C -0.798 174.080 174.900 -0.036 0.000 1.352 158 G CA -0.872 44.200 45.100 -0.046 0.000 0.758 158 G HN 0.322 nan 8.290 nan 0.000 0.730 159 K N 1.787 122.169 120.400 -0.030 0.000 2.484 159 K HA 0.184 4.498 4.320 -0.009 0.000 0.280 159 K C -2.208 174.385 176.600 -0.012 0.000 1.013 159 K CA -0.909 55.364 56.287 -0.022 0.000 1.029 159 K CB 0.509 32.998 32.500 -0.019 0.000 0.902 159 K HN -0.014 nan 8.250 nan 0.000 0.481 160 P HA -0.047 nan 4.420 nan 0.000 0.264 160 P C -0.424 176.875 177.300 -0.001 0.000 1.193 160 P CA 0.083 63.180 63.100 -0.004 0.000 0.763 160 P CB 0.155 31.853 31.700 -0.003 0.000 0.810 161 I N 0.368 120.940 120.570 0.004 0.000 2.556 161 I HA 0.283 4.448 4.170 -0.009 0.000 0.284 161 I C 0.544 176.665 176.117 0.006 0.000 1.114 161 I CA -0.367 60.938 61.300 0.007 0.000 1.418 161 I CB 0.484 38.492 38.000 0.013 0.000 1.394 161 I HN 0.262 nan 8.210 nan 0.000 0.552 162 T N 2.595 117.152 114.554 0.005 0.000 2.899 162 T HA 0.440 4.784 4.350 -0.009 0.000 0.284 162 T C -1.767 172.937 174.700 0.006 0.000 1.004 162 T CA -1.646 60.457 62.100 0.004 0.000 1.043 162 T CB 1.300 70.169 68.868 0.002 0.000 1.013 162 T HN 0.517 nan 8.240 nan 0.000 0.518 163 P HA 0.053 nan 4.420 nan 0.000 0.221 163 P C 1.137 178.441 177.300 0.006 0.000 1.150 163 P CA 0.660 63.764 63.100 0.007 0.000 0.800 163 P CB 0.125 31.828 31.700 0.006 0.000 0.787 164 E N 0.134 120.336 120.200 0.003 0.000 2.047 164 E HA -0.097 4.247 4.350 -0.009 0.000 0.191 164 E C 2.201 178.801 176.600 -0.000 0.000 0.987 164 E CA 1.479 57.879 56.400 -0.001 0.000 0.799 164 E CB -1.305 28.392 29.700 -0.004 0.000 0.752 164 E HN 0.102 nan 8.360 nan 0.000 0.449 165 A N 0.906 123.727 122.820 0.001 0.000 1.908 165 A HA -0.300 4.014 4.320 -0.009 0.000 0.218 165 A C 2.193 179.783 177.584 0.011 0.000 1.181 165 A CA 2.025 54.064 52.037 0.004 0.000 0.627 165 A CB -0.628 18.376 19.000 0.006 0.000 0.818 165 A HN 0.355 nan 8.150 nan 0.000 0.445 166 E N -0.166 120.043 120.200 0.015 0.000 2.106 166 E HA -0.212 4.132 4.350 -0.009 0.000 0.192 166 E C 1.667 178.280 176.600 0.022 0.000 0.984 166 E CA 1.192 57.606 56.400 0.024 0.000 0.806 166 E CB -0.183 29.532 29.700 0.025 0.000 0.750 166 E HN 0.546 nan 8.360 nan 0.000 0.458 167 N N 0.913 119.621 118.700 0.014 0.000 2.061 167 N HA -0.194 4.540 4.740 -0.009 0.000 0.193 167 N C 1.616 177.131 175.510 0.009 0.000 1.030 167 N CA 1.752 54.808 53.050 0.011 0.000 0.856 167 N CB -0.549 37.941 38.487 0.004 0.000 1.023 167 N HN 0.319 nan 8.380 nan 0.000 0.424 168 A N 0.021 122.842 122.820 0.002 0.000 2.119 168 A HA 0.404 4.719 4.320 -0.009 0.000 0.216 168 A C 1.120 178.700 177.584 -0.006 0.000 1.152 168 A CA 0.594 52.627 52.037 -0.007 0.000 0.708 168 A CB -0.290 18.700 19.000 -0.016 0.000 0.805 168 A HN 0.334 nan 8.150 nan 0.000 0.460 169 A N -0.336 122.490 122.820 0.010 0.000 2.286 169 A HA 0.482 4.797 4.320 -0.009 0.000 0.286 169 A C 0.416 178.021 177.584 0.036 0.000 1.097 169 A CA -0.119 51.928 52.037 0.017 0.000 0.821 169 A CB 0.426 19.452 19.000 0.044 0.000 1.076 169 A HN 0.243 nan 8.150 nan 0.000 0.490 170 D N -0.434 119.978 120.400 0.019 0.000 2.269 170 D HA 0.036 4.670 4.640 -0.009 0.000 0.220 170 D C -0.304 176.204 176.300 0.348 0.000 0.962 170 D CA 1.098 55.145 54.000 0.077 0.000 0.884 170 D CB 0.064 40.789 40.800 -0.124 0.000 1.023 170 D HN 0.592 nan 8.370 nan 0.000 0.484 171 W N 0.874 122.194 121.300 0.033 0.000 2.706 171 W HA 0.532 5.184 4.660 -0.013 0.000 0.346 171 W C -0.527 176.007 176.519 0.026 0.000 1.071 171 W CA -1.045 56.321 57.345 0.035 0.000 1.206 171 W CB 0.837 30.329 29.460 0.053 0.000 1.413 171 W HN -0.463 nan 8.180 nan 0.000 0.542 172 V N 4.361 124.421 119.914 0.244 0.000 2.407 172 V HA 0.439 4.553 4.120 -0.009 0.000 0.291 172 V C -0.171 175.988 176.094 0.109 0.000 1.018 172 V CA -0.784 61.603 62.300 0.144 0.000 0.842 172 V CB 0.991 32.865 31.823 0.086 0.000 0.996 172 V HN 0.350 nan 8.190 nan 0.000 0.426 173 L N 3.301 124.590 121.223 0.111 0.000 2.330 173 L HA 0.583 4.917 4.340 -0.009 0.000 0.271 173 L C 1.197 178.095 176.870 0.046 0.000 1.013 173 L CA -0.798 54.085 54.840 0.072 0.000 0.816 173 L CB 1.701 43.818 42.059 0.097 0.000 1.287 173 L HN 0.419 nan 8.230 nan 0.000 0.435 174 N N 0.121 118.836 118.700 0.025 0.000 2.205 174 N HA -0.101 4.633 4.740 -0.009 0.000 0.186 174 N C 0.281 175.804 175.510 0.021 0.000 1.015 174 N CA 0.764 53.825 53.050 0.018 0.000 0.862 174 N CB 0.191 38.683 38.487 0.008 0.000 0.986 174 N HN 0.602 nan 8.380 nan 0.000 0.429 175 S N -1.819 113.898 115.700 0.027 0.000 2.586 175 S HA 0.171 4.636 4.470 -0.009 0.000 0.277 175 S C 0.280 174.900 174.600 0.032 0.000 1.131 175 S CA -0.723 57.492 58.200 0.026 0.000 0.848 175 S CB 0.124 63.336 63.200 0.019 0.000 1.091 175 S HN -0.054 nan 8.310 nan 0.000 0.453 176 L N 3.959 125.202 121.223 0.033 0.000 2.129 176 L HA 0.111 4.445 4.340 -0.009 0.000 0.212 176 L C 2.437 179.315 176.870 0.014 0.000 1.087 176 L CA 3.052 57.908 54.840 0.027 0.000 0.757 176 L CB -1.213 40.867 42.059 0.035 0.000 0.896 176 L HN 0.926 nan 8.230 nan 0.000 0.434 177 A N -1.099 121.730 122.820 0.016 0.000 2.024 177 A HA -0.199 4.115 4.320 -0.009 0.000 0.220 177 A C 1.893 179.476 177.584 -0.000 0.000 1.164 177 A CA 1.828 53.870 52.037 0.007 0.000 0.643 177 A CB -0.652 18.354 19.000 0.011 0.000 0.806 177 A HN 0.608 nan 8.150 nan 0.000 0.451 178 D N -0.829 119.574 120.400 0.005 0.000 2.348 178 D HA -0.009 4.626 4.640 -0.009 0.000 0.211 178 D C 1.665 177.964 176.300 -0.002 0.000 0.998 178 D CA 0.314 54.313 54.000 -0.002 0.000 0.873 178 D CB 0.041 40.841 40.800 0.001 0.000 0.925 178 D HN 0.381 nan 8.370 nan 0.000 0.524 179 L N 1.620 122.844 121.223 0.002 0.000 2.046 179 L HA -0.055 4.280 4.340 -0.009 0.000 0.208 179 L C -0.958 175.884 176.870 -0.046 0.000 1.077 179 L CA 1.975 56.813 54.840 -0.002 0.000 0.747 179 L CB -1.250 40.775 42.059 -0.056 0.000 0.896 179 L HN -0.087 nan 8.230 nan 0.000 0.432 180 P HA -0.196 nan 4.420 nan 0.000 0.215 180 P C 1.522 178.814 177.300 -0.013 0.000 1.157 180 P CA 1.261 64.336 63.100 -0.041 0.000 0.868 180 P CB 0.047 31.733 31.700 -0.022 0.000 0.788 181 Q N -0.287 119.502 119.800 -0.018 0.000 2.002 181 Q HA -0.156 4.178 4.340 -0.009 0.000 0.204 181 Q C 2.221 178.197 176.000 -0.040 0.000 0.988 181 Q CA 2.260 58.049 55.803 -0.024 0.000 0.843 181 Q CB -1.412 27.306 28.738 -0.032 0.000 0.908 181 Q HN 0.093 nan 8.270 nan 0.000 0.420 182 A N 0.209 122.990 122.820 -0.065 0.000 1.892 182 A HA -0.232 4.082 4.320 -0.009 0.000 0.218 182 A C 2.144 179.676 177.584 -0.087 0.000 1.188 182 A CA 1.830 53.766 52.037 -0.169 0.000 0.631 182 A CB -0.983 17.880 19.000 -0.228 0.000 0.822 182 A HN 0.485 nan 8.150 nan 0.000 0.447 183 I N -0.924 119.697 120.570 0.085 0.000 2.179 183 I HA -0.284 3.880 4.170 -0.009 0.000 0.242 183 I C 2.547 178.753 176.117 0.149 0.000 1.088 183 I CA 1.838 63.260 61.300 0.204 0.000 1.357 183 I CB -0.338 37.694 38.000 0.054 0.000 1.051 183 I HN 0.310 nan 8.210 nan 0.000 0.409 184 K N 1.221 121.669 120.400 0.079 0.000 2.147 184 K HA -0.144 4.170 4.320 -0.009 0.000 0.205 184 K C 0.940 177.570 176.600 0.050 0.000 1.049 184 K CA 0.986 57.314 56.287 0.068 0.000 0.936 184 K CB -0.020 32.504 32.500 0.041 0.000 0.722 184 K HN 0.362 nan 8.250 nan 0.000 0.446 185 K N 2.117 122.530 120.400 0.021 0.000 3.192 185 K HA 0.035 4.349 4.320 -0.009 0.000 0.269 185 K C -0.344 176.270 176.600 0.025 0.000 1.270 185 K CA -0.116 56.174 56.287 0.005 0.000 1.249 185 K CB 0.004 32.483 32.500 -0.035 0.000 1.528 185 K HN 0.130 nan 8.250 nan 0.000 0.360 186 Q N 0.000 119.845 119.800 0.076 0.000 2.315 186 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 186 Q CA 0.000 55.880 55.803 0.128 0.000 1.022 186 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481