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 3l1v_1_B DATA FIRST_RESID 24 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KK 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.595 174.600 -0.008 0.000 1.055 24 S CA 0.000 58.203 58.200 0.005 0.000 1.107 24 S CB 0.000 63.083 63.200 -0.195 0.000 0.593 25 V N 2.238 122.120 119.914 -0.053 0.000 2.851 25 V HA 0.808 4.928 4.120 -0.002 0.000 0.307 25 V C -2.714 173.362 176.094 -0.030 0.000 1.129 25 V CA -1.934 60.347 62.300 -0.032 0.000 0.932 25 V CB 2.536 34.358 31.823 -0.000 0.000 1.024 25 V HN 0.959 nan 8.190 nan 0.000 0.426 26 P HA 0.566 nan 4.420 nan 0.000 0.278 26 P C -1.164 176.229 177.300 0.155 0.000 1.238 26 P CA -0.227 62.899 63.100 0.044 0.000 0.794 26 P CB 1.848 33.521 31.700 -0.046 0.000 0.955 27 A N 2.933 125.886 122.820 0.222 0.000 2.515 27 A HA 0.682 5.002 4.320 -0.002 0.000 0.296 27 A C -0.864 176.753 177.584 0.055 0.000 1.094 27 A CA -0.714 51.384 52.037 0.102 0.000 0.718 27 A CB 1.227 20.055 19.000 -0.287 0.000 1.307 27 A HN 0.367 nan 8.150 nan 0.000 0.408 28 I N 1.855 122.357 120.570 -0.113 0.000 2.328 28 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 28 I C -0.971 175.043 176.117 -0.171 0.000 1.012 28 I CA -0.123 61.080 61.300 -0.161 0.000 1.195 28 I CB 0.000 37.817 38.000 -0.305 0.000 1.350 28 I HN 0.470 nan 8.210 nan 0.000 0.464 29 F N 6.481 126.455 119.950 0.040 0.000 2.399 29 F HA 0.428 4.954 4.527 -0.002 0.000 0.342 29 F C 0.427 176.251 175.800 0.040 0.000 1.106 29 F CA -0.160 57.867 58.000 0.046 0.000 1.196 29 F CB 0.842 39.862 39.000 0.033 0.000 1.163 29 F HN 0.187 nan 8.300 nan 0.000 0.547 30 L N 2.483 123.848 121.223 0.236 0.000 2.409 30 L HA 0.333 4.673 4.340 -0.002 0.000 0.272 30 L C -0.739 176.229 176.870 0.164 0.000 0.980 30 L CA -1.079 53.858 54.840 0.162 0.000 0.826 30 L CB 1.883 44.015 42.059 0.122 0.000 1.268 30 L HN 0.457 nan 8.230 nan 0.000 0.407 31 D N 1.472 121.948 120.400 0.126 0.000 2.382 31 D HA 0.104 4.743 4.640 -0.002 0.000 0.240 31 D C 0.725 177.098 176.300 0.120 0.000 1.146 31 D CA 0.198 54.265 54.000 0.112 0.000 0.897 31 D CB 1.516 42.361 40.800 0.074 0.000 1.197 31 D HN 0.473 nan 8.370 nan 0.000 0.432 32 R N 1.535 122.112 120.500 0.130 0.000 2.039 32 R HA 0.032 4.371 4.340 -0.002 0.000 0.218 32 R C -0.274 176.058 176.300 0.054 0.000 1.220 32 R CA 0.059 56.242 56.100 0.138 0.000 0.993 32 R CB 0.005 30.425 30.300 0.202 0.000 0.881 32 R HN 0.521 nan 8.270 nan 0.000 0.450 33 D N 0.010 120.424 120.400 0.024 0.000 2.425 33 D HA 0.130 4.769 4.640 -0.002 0.000 0.247 33 D C 0.639 176.909 176.300 -0.050 0.000 1.147 33 D CA 1.440 55.407 54.000 -0.056 0.000 0.879 33 D CB 1.137 41.909 40.800 -0.048 0.000 1.179 33 D HN 0.690 nan 8.370 nan 0.000 0.456 34 G N 2.181 110.926 108.800 -0.090 0.000 2.179 34 G HA2 -0.326 3.634 3.960 -0.002 0.000 0.260 34 G HA3 -0.326 3.634 3.960 -0.002 0.000 0.260 34 G C 1.023 175.907 174.900 -0.027 0.000 0.977 34 G CA 0.862 45.923 45.100 -0.064 0.000 0.641 34 G HN 0.552 nan 8.290 nan 0.000 0.533 35 T N -0.722 113.828 114.554 -0.008 0.000 3.125 35 T HA 0.356 4.705 4.350 -0.002 0.000 0.252 35 T C 2.083 176.813 174.700 0.050 0.000 0.981 35 T CA 0.904 63.019 62.100 0.026 0.000 1.069 35 T CB 0.143 69.039 68.868 0.047 0.000 1.091 35 T HN 0.124 nan 8.240 nan 0.000 0.460 36 I N 2.092 122.700 120.570 0.064 0.000 2.947 36 I HA 0.269 4.438 4.170 -0.002 0.000 0.263 36 I C 0.543 176.706 176.117 0.077 0.000 1.130 36 I CA 0.745 62.135 61.300 0.150 0.000 1.448 36 I CB -0.983 37.166 38.000 0.249 0.000 1.222 36 I HN 0.356 nan 8.210 nan 0.000 0.453 37 N N 0.060 118.655 118.700 -0.175 0.000 2.292 37 N HA 0.392 5.131 4.740 -0.002 0.000 0.303 37 N C -0.697 174.569 175.510 -0.406 0.000 1.140 37 N CA -0.652 52.083 53.050 -0.526 0.000 0.788 37 N CB 1.859 39.450 38.487 -1.494 0.000 1.361 37 N HN -0.210 nan 8.380 nan 0.000 0.489 38 V N 0.843 120.493 119.914 -0.440 0.000 2.673 38 V HA -0.007 4.112 4.120 -0.002 0.000 0.303 38 V C 0.217 175.971 176.094 -0.566 0.000 1.046 38 V CA 0.195 62.231 62.300 -0.440 0.000 1.126 38 V CB 0.436 31.975 31.823 -0.473 0.000 0.934 38 V HN 0.787 nan 8.190 nan 0.000 0.487 39 D N 3.458 123.627 120.400 -0.386 0.000 2.365 39 D HA 0.155 4.794 4.640 -0.002 0.000 0.237 39 D C 0.619 176.774 176.300 -0.242 0.000 1.190 39 D CA -0.009 53.823 54.000 -0.280 0.000 0.867 39 D CB 0.358 41.068 40.800 -0.149 0.000 1.050 39 D HN 0.693 nan 8.370 nan 0.000 0.491 40 H N 1.681 120.693 119.070 -0.097 0.000 2.586 40 H HA 0.304 4.859 4.556 -0.001 0.000 0.273 40 H C 0.946 176.245 175.328 -0.049 0.000 0.997 40 H CA 0.047 56.052 56.048 -0.071 0.000 1.177 40 H CB 0.783 30.497 29.762 -0.080 0.000 1.471 40 H HN 0.618 nan 8.280 nan 0.000 0.538 41 G N 0.712 109.525 108.800 0.022 0.000 3.399 41 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.685 41 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.685 41 G C -0.937 174.004 174.900 0.068 0.000 0.952 41 G CA -0.557 44.507 45.100 -0.060 0.000 0.793 41 G HN 0.389 nan 8.290 nan 0.000 0.492 42 Y N -2.363 118.025 120.300 0.147 0.000 3.001 42 Y HA -0.186 4.362 4.550 -0.003 0.000 0.187 42 Y C 1.301 177.282 175.900 0.134 0.000 1.462 42 Y CA 0.502 58.749 58.100 0.245 0.000 0.936 42 Y CB -1.806 36.838 38.460 0.306 0.000 1.337 42 Y HN 0.977 nan 8.280 nan 0.000 0.428 43 V N 3.531 123.517 119.914 0.121 0.000 2.372 43 V HA 0.138 4.257 4.120 -0.002 0.000 0.261 43 V C 1.155 177.133 176.094 -0.193 0.000 1.055 43 V CA 0.401 62.676 62.300 -0.041 0.000 0.930 43 V CB 0.631 32.420 31.823 -0.056 0.000 1.031 43 V HN 0.707 nan 8.190 nan 0.000 0.479 44 H N 2.146 120.975 119.070 -0.402 0.000 3.360 44 H HA 0.394 4.949 4.556 -0.002 0.000 0.262 44 H C 0.164 175.315 175.328 -0.296 0.000 1.149 44 H CA -0.446 55.267 56.048 -0.558 0.000 1.181 44 H CB 0.910 30.017 29.762 -1.091 0.000 1.564 44 H HN 0.559 nan 8.280 nan 0.000 0.565 45 E N 1.064 120.944 120.200 -0.533 0.000 2.214 45 E HA 0.293 4.642 4.350 -0.002 0.000 0.274 45 E C 0.706 177.082 176.600 -0.374 0.000 0.977 45 E CA -0.639 55.519 56.400 -0.403 0.000 0.827 45 E CB 2.705 32.155 29.700 -0.417 0.000 1.130 45 E HN 0.068 nan 8.360 nan 0.000 0.394 46 I N 1.809 122.107 120.570 -0.454 0.000 2.286 46 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 46 I C 1.753 177.530 176.117 -0.566 0.000 1.115 46 I CA 1.409 62.251 61.300 -0.764 0.000 1.392 46 I CB -0.331 37.119 38.000 -0.916 0.000 1.065 46 I HN 0.607 nan 8.210 nan 0.000 0.418 47 D N -0.304 119.891 120.400 -0.341 0.000 2.264 47 D HA -0.190 4.449 4.640 -0.002 0.000 0.208 47 D C 1.350 177.560 176.300 -0.150 0.000 0.966 47 D CA 1.139 55.015 54.000 -0.207 0.000 0.864 47 D CB -0.767 39.942 40.800 -0.152 0.000 0.933 47 D HN 0.351 nan 8.370 nan 0.000 0.499 48 N N -1.539 117.058 118.700 -0.170 0.000 2.280 48 N HA 0.122 4.862 4.740 -0.002 0.000 0.192 48 N C -0.766 174.732 175.510 -0.020 0.000 1.109 48 N CA -0.406 52.589 53.050 -0.091 0.000 0.855 48 N CB 0.137 38.544 38.487 -0.133 0.000 0.974 48 N HN 0.101 nan 8.380 nan 0.000 0.482 49 F N 1.950 121.754 119.950 -0.244 0.000 2.404 49 F HA 0.219 4.746 4.527 0.001 0.000 0.358 49 F C -0.003 175.695 175.800 -0.170 0.000 1.120 49 F CA -0.629 57.218 58.000 -0.255 0.000 1.144 49 F CB 0.622 39.374 39.000 -0.413 0.000 1.133 49 F HN -0.101 nan 8.300 nan 0.000 0.495 50 E N 6.934 126.975 120.200 -0.265 0.000 2.186 50 E HA 0.236 4.585 4.350 -0.002 0.000 0.255 50 E C -1.295 175.218 176.600 -0.145 0.000 0.881 50 E CA -0.779 55.585 56.400 -0.061 0.000 0.752 50 E CB 0.709 30.397 29.700 -0.021 0.000 1.176 50 E HN 0.478 nan 8.360 nan 0.000 0.421 51 F N 3.931 123.991 119.950 0.183 0.000 2.578 51 F HA 0.127 4.653 4.527 -0.001 0.000 0.376 51 F C 0.962 176.783 175.800 0.035 0.000 1.085 51 F CA 0.106 58.192 58.000 0.143 0.000 1.260 51 F CB 0.310 39.444 39.000 0.224 0.000 1.095 51 F HN 0.426 nan 8.300 nan 0.000 0.573 52 I N 3.571 124.245 120.570 0.173 0.000 2.754 52 I HA -0.063 4.106 4.170 -0.002 0.000 0.285 52 I C 0.352 176.532 176.117 0.106 0.000 1.166 52 I CA -0.103 61.246 61.300 0.082 0.000 1.417 52 I CB 0.190 38.211 38.000 0.034 0.000 1.382 52 I HN 0.435 nan 8.210 nan 0.000 0.588 53 D N 4.933 125.374 120.400 0.067 0.000 2.458 53 D HA 0.111 4.750 4.640 -0.002 0.000 0.243 53 D C 1.059 177.382 176.300 0.038 0.000 1.146 53 D CA 1.273 55.306 54.000 0.055 0.000 0.877 53 D CB 0.998 41.821 40.800 0.038 0.000 1.176 53 D HN 0.886 nan 8.370 nan 0.000 0.461 54 G N 1.255 110.071 108.800 0.026 0.000 2.184 54 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.264 54 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.264 54 G C 1.234 176.135 174.900 0.001 0.000 0.975 54 G CA 0.684 45.788 45.100 0.007 0.000 0.642 54 G HN 0.589 nan 8.290 nan 0.000 0.536 55 V N -1.061 118.865 119.914 0.020 0.000 2.358 55 V HA 0.046 4.165 4.120 -0.002 0.000 0.246 55 V C 2.537 178.614 176.094 -0.028 0.000 1.047 55 V CA 2.113 64.427 62.300 0.022 0.000 1.035 55 V CB -0.644 31.231 31.823 0.087 0.000 0.658 55 V HN 0.464 nan 8.190 nan 0.000 0.452 56 I N 0.660 121.173 120.570 -0.096 0.000 2.226 56 I HA -0.175 3.994 4.170 -0.002 0.000 0.245 56 I C 2.557 178.610 176.117 -0.105 0.000 1.100 56 I CA 2.048 63.244 61.300 -0.173 0.000 1.374 56 I CB -0.613 37.197 38.000 -0.316 0.000 1.057 56 I HN 0.290 nan 8.210 nan 0.000 0.413 57 D N 1.016 121.371 120.400 -0.075 0.000 2.117 57 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 57 D C 2.257 178.534 176.300 -0.039 0.000 0.987 57 D CA 1.568 55.537 54.000 -0.052 0.000 0.829 57 D CB -0.070 40.708 40.800 -0.036 0.000 0.961 57 D HN 0.348 nan 8.370 nan 0.000 0.460 58 A N 0.637 123.436 122.820 -0.034 0.000 1.902 58 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 58 A C 2.291 179.853 177.584 -0.037 0.000 1.181 58 A CA 1.292 53.310 52.037 -0.030 0.000 0.623 58 A CB -0.526 18.459 19.000 -0.025 0.000 0.818 58 A HN 0.158 nan 8.150 nan 0.000 0.443 59 M N -1.529 118.048 119.600 -0.039 0.000 2.159 59 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 59 M C 2.396 178.679 176.300 -0.029 0.000 1.063 59 M CA 1.813 57.091 55.300 -0.038 0.000 1.110 59 M CB -0.273 32.306 32.600 -0.034 0.000 1.374 59 M HN 0.491 nan 8.290 nan 0.000 0.411 60 R N 0.376 120.854 120.500 -0.036 0.000 2.081 60 R HA -0.212 4.127 4.340 -0.002 0.000 0.235 60 R C 2.025 178.320 176.300 -0.008 0.000 1.131 60 R CA 1.828 57.912 56.100 -0.027 0.000 0.960 60 R CB -0.085 30.192 30.300 -0.038 0.000 0.856 60 R HN 0.159 nan 8.270 nan 0.000 0.436 61 E N 0.554 120.749 120.200 -0.008 0.000 2.110 61 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 61 E C 1.894 178.515 176.600 0.035 0.000 0.988 61 E CA 1.260 57.665 56.400 0.008 0.000 0.804 61 E CB -0.200 29.500 29.700 0.001 0.000 0.745 61 E HN 0.401 nan 8.360 nan 0.000 0.458 62 L N 0.130 121.366 121.223 0.021 0.000 2.083 62 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 62 L C 2.359 179.315 176.870 0.143 0.000 1.083 62 L CA 1.041 55.917 54.840 0.060 0.000 0.752 62 L CB -0.369 41.645 42.059 -0.075 0.000 0.899 62 L HN 0.027 nan 8.230 nan 0.000 0.433 63 K N 0.346 120.789 120.400 0.072 0.000 2.057 63 K HA -0.176 4.144 4.320 -0.002 0.000 0.206 63 K C 2.019 178.651 176.600 0.055 0.000 1.050 63 K CA 1.146 57.471 56.287 0.064 0.000 0.935 63 K CB -0.243 32.271 32.500 0.023 0.000 0.715 63 K HN 0.214 nan 8.250 nan 0.000 0.439 64 K N 0.470 120.895 120.400 0.043 0.000 2.280 64 K HA 0.002 4.321 4.320 -0.002 0.000 0.202 64 K C 1.617 178.237 176.600 0.033 0.000 1.047 64 K CA 0.812 57.116 56.287 0.028 0.000 0.942 64 K CB 0.082 32.593 32.500 0.019 0.000 0.739 64 K HN 0.087 nan 8.250 nan 0.000 0.457 65 M N -0.728 118.914 119.600 0.070 0.000 2.494 65 M HA 0.109 4.588 4.480 -0.002 0.000 0.232 65 M C 0.825 177.102 176.300 -0.038 0.000 1.137 65 M CA 0.605 55.941 55.300 0.061 0.000 1.012 65 M CB 0.919 33.626 32.600 0.179 0.000 1.567 65 M HN 0.371 nan 8.290 nan 0.000 0.486 66 G N 0.639 109.425 108.800 -0.023 0.000 2.176 66 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.253 66 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.253 66 G C -0.022 174.803 174.900 -0.125 0.000 0.979 66 G CA -0.391 44.655 45.100 -0.089 0.000 0.641 66 G HN 0.367 nan 8.290 nan 0.000 0.530 67 F N 1.331 121.275 119.950 -0.011 0.000 2.406 67 F HA 0.625 5.152 4.527 -0.001 0.000 0.327 67 F C 0.939 176.719 175.800 -0.034 0.000 1.153 67 F CA 0.310 58.298 58.000 -0.019 0.000 1.218 67 F CB 1.135 40.118 39.000 -0.030 0.000 1.215 67 F HN 0.310 nan 8.300 nan 0.000 0.570 68 A N 2.972 125.909 122.820 0.196 0.000 2.324 68 A HA 0.759 5.078 4.320 -0.002 0.000 0.330 68 A C -1.131 176.458 177.584 0.008 0.000 1.165 68 A CA -0.668 51.408 52.037 0.064 0.000 0.813 68 A CB 0.550 19.560 19.000 0.017 0.000 1.197 68 A HN 0.718 nan 8.150 nan 0.000 0.484 69 L N 2.642 123.857 121.223 -0.013 0.000 2.305 69 L HA 0.545 4.884 4.340 -0.002 0.000 0.284 69 L C -0.976 175.873 176.870 -0.036 0.000 1.013 69 L CA -0.765 54.049 54.840 -0.043 0.000 0.819 69 L CB 1.591 43.642 42.059 -0.013 0.000 1.227 69 L HN 0.388 nan 8.230 nan 0.000 0.417 70 V N 4.206 124.071 119.914 -0.081 0.000 2.407 70 V HA 0.306 4.425 4.120 -0.002 0.000 0.291 70 V C 0.152 176.346 176.094 0.168 0.000 1.018 70 V CA -0.705 61.616 62.300 0.035 0.000 0.842 70 V CB 2.141 33.922 31.823 -0.071 0.000 0.996 70 V HN 0.415 nan 8.190 nan 0.000 0.426 71 V N 6.069 126.110 119.914 0.213 0.000 2.488 71 V HA 0.327 4.446 4.120 -0.002 0.000 0.277 71 V C 0.129 176.422 176.094 0.332 0.000 1.046 71 V CA -0.201 62.245 62.300 0.244 0.000 0.986 71 V CB 1.527 33.480 31.823 0.216 0.000 0.989 71 V HN 0.757 nan 8.190 nan 0.000 0.475 72 V N 1.946 122.040 119.914 0.300 0.000 2.380 72 V HA 0.726 4.845 4.120 -0.002 0.000 0.286 72 V C -0.366 175.863 176.094 0.225 0.000 1.015 72 V CA -0.248 62.221 62.300 0.282 0.000 0.834 72 V CB 1.346 33.300 31.823 0.218 0.000 1.009 72 V HN 0.797 nan 8.190 nan 0.000 0.428 73 T N 3.695 118.403 114.554 0.255 0.000 2.848 73 T HA 0.509 4.858 4.350 -0.002 0.000 0.285 73 T C -0.518 174.290 174.700 0.181 0.000 0.995 73 T CA -0.428 61.804 62.100 0.219 0.000 0.970 73 T CB 1.309 70.341 68.868 0.273 0.000 0.976 73 T HN 0.765 nan 8.240 nan 0.000 0.441 74 N N 3.881 122.657 118.700 0.127 0.000 2.488 74 N HA 0.309 5.048 4.740 -0.002 0.000 0.274 74 N C -0.425 175.136 175.510 0.085 0.000 1.111 74 N CA -0.181 52.926 53.050 0.095 0.000 0.974 74 N CB 0.990 39.526 38.487 0.082 0.000 1.089 74 N HN 0.511 nan 8.380 nan 0.000 0.465 75 Q N 0.822 120.640 119.800 0.030 0.000 3.075 75 Q HA 0.145 4.484 4.340 -0.002 0.000 0.318 75 Q C 0.262 176.223 176.000 -0.064 0.000 0.907 75 Q CA -0.140 55.664 55.803 0.002 0.000 0.882 75 Q CB 0.380 28.991 28.738 -0.213 0.000 1.386 75 Q HN 0.676 nan 8.270 nan 0.000 0.408 76 S N -1.688 114.039 115.700 0.044 0.000 2.507 76 S HA -0.070 4.399 4.470 -0.002 0.000 0.235 76 S C 1.706 176.273 174.600 -0.056 0.000 0.988 76 S CA 0.834 59.060 58.200 0.044 0.000 0.944 76 S CB 0.019 63.331 63.200 0.187 0.000 0.762 76 S HN 0.561 nan 8.310 nan 0.000 0.526 77 G N 2.402 111.177 108.800 -0.042 0.000 2.422 77 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.218 77 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.218 77 G C 1.315 175.651 174.900 -0.941 0.000 1.146 77 G CA 0.898 45.726 45.100 -0.453 0.000 0.769 77 G HN 0.577 nan 8.290 nan 0.000 0.547 78 I N 1.274 121.252 120.570 -0.986 0.000 2.179 78 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 78 I C 3.296 179.068 176.117 -0.575 0.000 1.088 78 I CA 1.083 61.857 61.300 -0.877 0.000 1.357 78 I CB -0.317 37.153 38.000 -0.885 0.000 1.051 78 I HN 0.254 nan 8.210 nan 0.000 0.409 79 A N 0.811 123.388 122.820 -0.405 0.000 1.933 79 A HA -0.241 4.079 4.320 -0.002 0.000 0.218 79 A C 2.316 179.833 177.584 -0.112 0.000 1.175 79 A CA 1.750 53.725 52.037 -0.104 0.000 0.628 79 A CB -0.532 18.502 19.000 0.057 0.000 0.814 79 A HN 0.301 nan 8.150 nan 0.000 0.444 80 R N -0.683 119.687 120.500 -0.216 0.000 2.193 80 R HA 0.022 4.361 4.340 -0.002 0.000 0.229 80 R C 1.365 177.527 176.300 -0.231 0.000 1.110 80 R CA 1.448 57.413 56.100 -0.225 0.000 0.988 80 R CB -0.641 29.495 30.300 -0.274 0.000 0.871 80 R HN 0.955 nan 8.270 nan 0.000 0.458 81 G N -0.635 108.000 108.800 -0.275 0.000 2.175 81 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 81 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 81 G C 0.809 175.542 174.900 -0.278 0.000 0.982 81 G CA 0.426 45.391 45.100 -0.224 0.000 0.641 81 G HN 0.275 nan 8.290 nan 0.000 0.527 82 K N -0.373 119.771 120.400 -0.426 0.000 2.057 82 K HA 0.123 4.442 4.320 -0.002 0.000 0.207 82 K C 1.070 177.490 176.600 -0.300 0.000 1.049 82 K CA 1.738 57.784 56.287 -0.401 0.000 0.931 82 K CB -0.299 31.816 32.500 -0.641 0.000 0.714 82 K HN 0.905 nan 8.250 nan 0.000 0.440 83 F N -1.178 118.519 119.950 -0.423 0.000 2.626 83 F HA 0.413 4.939 4.527 -0.002 0.000 0.311 83 F C -0.091 175.585 175.800 -0.206 0.000 1.088 83 F CA -1.499 56.265 58.000 -0.392 0.000 0.949 83 F CB 0.809 39.428 39.000 -0.634 0.000 1.322 83 F HN -0.167 nan 8.300 nan 0.000 0.461 84 T N -2.566 112.020 114.554 0.053 0.000 2.847 84 T HA 0.270 4.619 4.350 -0.002 0.000 0.279 84 T C 0.640 175.395 174.700 0.092 0.000 0.984 84 T CA -0.106 62.007 62.100 0.023 0.000 0.988 84 T CB 1.643 70.550 68.868 0.066 0.000 1.040 84 T HN 0.947 nan 8.240 nan 0.000 0.528 85 E N 0.332 120.565 120.200 0.054 0.000 2.110 85 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 85 E C 2.311 179.019 176.600 0.180 0.000 0.988 85 E CA 1.059 57.528 56.400 0.116 0.000 0.804 85 E CB -0.493 29.304 29.700 0.161 0.000 0.745 85 E HN 0.798 nan 8.360 nan 0.000 0.458 86 A N 0.630 123.536 122.820 0.143 0.000 1.902 86 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 86 A C 2.039 179.691 177.584 0.114 0.000 1.181 86 A CA 1.605 53.712 52.037 0.116 0.000 0.623 86 A CB -0.500 18.556 19.000 0.093 0.000 0.818 86 A HN 0.266 nan 8.150 nan 0.000 0.443 87 Q N -1.867 118.021 119.800 0.148 0.000 2.084 87 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 87 Q C 1.895 177.979 176.000 0.139 0.000 0.978 87 Q CA 1.695 57.585 55.803 0.145 0.000 0.844 87 Q CB -0.306 28.555 28.738 0.205 0.000 0.898 87 Q HN 0.756 nan 8.270 nan 0.000 0.426 88 F N 1.640 121.644 119.950 0.090 0.000 2.134 88 F HA -0.179 4.346 4.527 -0.003 0.000 0.299 88 F C 1.793 177.555 175.800 -0.064 0.000 1.097 88 F CA 1.571 59.582 58.000 0.018 0.000 1.264 88 F CB 0.023 39.038 39.000 0.025 0.000 1.001 88 F HN 0.019 nan 8.300 nan 0.000 0.479 89 E N -0.611 119.549 120.200 -0.067 0.000 2.110 89 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 89 E C 2.172 178.695 176.600 -0.128 0.000 0.988 89 E CA 1.707 58.020 56.400 -0.145 0.000 0.804 89 E CB -0.327 29.390 29.700 0.027 0.000 0.745 89 E HN 0.359 nan 8.360 nan 0.000 0.458 90 T N 1.317 115.838 114.554 -0.056 0.000 2.708 90 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 90 T C 1.817 176.485 174.700 -0.054 0.000 1.037 90 T CA 0.973 63.058 62.100 -0.025 0.000 1.146 90 T CB -0.195 68.669 68.868 -0.005 0.000 0.865 90 T HN 0.062 nan 8.240 nan 0.000 0.435 91 L N 1.011 122.151 121.223 -0.139 0.000 2.093 91 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 91 L C 2.403 179.160 176.870 -0.187 0.000 1.085 91 L CA 1.835 56.566 54.840 -0.183 0.000 0.755 91 L CB -1.083 40.840 42.059 -0.227 0.000 0.904 91 L HN 0.183 nan 8.230 nan 0.000 0.435 92 T N -0.871 113.454 114.554 -0.382 0.000 2.833 92 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 92 T C 1.742 176.345 174.700 -0.161 0.000 1.054 92 T CA 1.518 63.383 62.100 -0.391 0.000 1.135 92 T CB -0.235 68.207 68.868 -0.709 0.000 0.869 92 T HN 0.452 nan 8.240 nan 0.000 0.466 93 E N -0.244 119.915 120.200 -0.070 0.000 2.077 93 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 93 E C 1.896 178.616 176.600 0.200 0.000 0.989 93 E CA 0.995 57.429 56.400 0.055 0.000 0.800 93 E CB -0.159 29.625 29.700 0.140 0.000 0.746 93 E HN 0.666 nan 8.360 nan 0.000 0.452 94 W N 1.239 122.531 121.300 -0.013 0.000 2.358 94 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 94 W C 2.220 178.713 176.519 -0.043 0.000 1.208 94 W CA 1.576 58.922 57.345 0.000 0.000 1.274 94 W CB -0.149 29.246 29.460 -0.108 0.000 1.138 94 W HN -0.020 nan 8.180 nan 0.000 0.515 95 M N 0.440 120.086 119.600 0.077 0.000 2.117 95 M HA -0.203 4.276 4.480 -0.002 0.000 0.262 95 M C 1.799 178.025 176.300 -0.124 0.000 1.065 95 M CA 2.623 57.836 55.300 -0.144 0.000 1.114 95 M CB -0.675 31.819 32.600 -0.177 0.000 1.361 95 M HN 0.056 nan 8.290 nan 0.000 0.408 96 D N -0.721 119.607 120.400 -0.120 0.000 2.117 96 D HA -0.203 4.436 4.640 -0.002 0.000 0.197 96 D C 1.572 177.740 176.300 -0.220 0.000 0.987 96 D CA 1.796 55.686 54.000 -0.185 0.000 0.829 96 D CB -0.355 40.285 40.800 -0.266 0.000 0.961 96 D HN 0.540 nan 8.370 nan 0.000 0.460 97 W N 0.598 121.792 121.300 -0.177 0.000 2.358 97 W HA -0.087 4.572 4.660 -0.002 0.000 0.303 97 W C 2.936 179.298 176.519 -0.260 0.000 1.208 97 W CA 1.092 58.322 57.345 -0.192 0.000 1.274 97 W CB -0.267 29.078 29.460 -0.190 0.000 1.138 97 W HN -0.092 nan 8.180 nan 0.000 0.515 98 S N 0.667 116.267 115.700 -0.167 0.000 2.368 98 S HA -0.183 4.286 4.470 -0.002 0.000 0.225 98 S C 1.785 176.254 174.600 -0.220 0.000 1.030 98 S CA 1.233 59.249 58.200 -0.306 0.000 0.999 98 S CB -0.755 62.076 63.200 -0.614 0.000 0.844 98 S HN 0.195 nan 8.310 nan 0.000 0.459 99 L N 1.114 122.226 121.223 -0.185 0.000 2.056 99 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 99 L C 2.836 179.633 176.870 -0.122 0.000 1.078 99 L CA 1.162 55.897 54.840 -0.175 0.000 0.749 99 L CB -0.710 41.282 42.059 -0.112 0.000 0.901 99 L HN 0.344 nan 8.230 nan 0.000 0.433 100 A N -0.262 122.501 122.820 -0.095 0.000 1.933 100 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 100 A C 1.942 179.517 177.584 -0.014 0.000 1.175 100 A CA 2.117 54.116 52.037 -0.064 0.000 0.628 100 A CB -0.611 18.330 19.000 -0.098 0.000 0.814 100 A HN 0.406 nan 8.150 nan 0.000 0.444 101 D N -0.894 119.509 120.400 0.004 0.000 2.178 101 D HA -0.091 4.548 4.640 -0.002 0.000 0.201 101 D C 1.716 177.990 176.300 -0.044 0.000 0.980 101 D CA 0.763 54.761 54.000 -0.002 0.000 0.842 101 D CB 0.024 40.813 40.800 -0.019 0.000 0.948 101 D HN 0.141 nan 8.370 nan 0.000 0.472 102 R N 0.657 121.108 120.500 -0.082 0.000 2.391 102 R HA 0.065 4.404 4.340 -0.002 0.000 0.249 102 R C -0.247 176.009 176.300 -0.074 0.000 0.957 102 R CA 0.104 56.147 56.100 -0.095 0.000 1.093 102 R CB -0.272 29.936 30.300 -0.154 0.000 1.156 102 R HN 0.238 nan 8.270 nan 0.000 0.526 103 D N 0.310 120.677 120.400 -0.054 0.000 2.800 103 D HA -0.131 4.508 4.640 -0.002 0.000 0.232 103 D C -0.845 175.427 176.300 -0.048 0.000 1.137 103 D CA 0.715 54.690 54.000 -0.042 0.000 0.718 103 D CB -1.068 39.713 40.800 -0.032 0.000 1.084 103 D HN -0.016 nan 8.370 nan 0.000 0.432 104 V N 1.059 120.936 119.914 -0.063 0.000 2.407 104 V HA 0.269 4.388 4.120 -0.002 0.000 0.291 104 V C -0.024 176.033 176.094 -0.061 0.000 1.018 104 V CA -0.660 61.605 62.300 -0.058 0.000 0.842 104 V CB 2.225 34.005 31.823 -0.073 0.000 0.996 104 V HN -0.079 nan 8.190 nan 0.000 0.426 105 D N 4.794 125.166 120.400 -0.048 0.000 2.392 105 D HA 0.442 5.081 4.640 -0.002 0.000 0.228 105 D C -0.113 176.164 176.300 -0.040 0.000 1.074 105 D CA -0.144 53.821 54.000 -0.058 0.000 0.838 105 D CB 1.810 42.581 40.800 -0.048 0.000 1.067 105 D HN 0.358 nan 8.370 nan 0.000 0.511 106 L N 2.675 123.869 121.223 -0.048 0.000 2.360 106 L HA 0.107 4.446 4.340 -0.002 0.000 0.276 106 L C 1.459 178.323 176.870 -0.010 0.000 1.121 106 L CA -0.278 54.550 54.840 -0.019 0.000 0.845 106 L CB 0.924 42.975 42.059 -0.014 0.000 1.143 106 L HN 0.292 nan 8.230 nan 0.000 0.452 107 D N 2.642 123.052 120.400 0.016 0.000 2.144 107 D HA -0.011 4.628 4.640 -0.002 0.000 0.200 107 D C 0.807 177.148 176.300 0.068 0.000 0.978 107 D CA 0.995 55.022 54.000 0.044 0.000 0.833 107 D CB 0.465 41.296 40.800 0.051 0.000 0.961 107 D HN 0.702 nan 8.370 nan 0.000 0.470 108 G N -0.107 108.742 108.800 0.083 0.000 2.742 108 G HA2 0.553 4.512 3.960 -0.002 0.000 0.296 108 G HA3 0.553 4.512 3.960 -0.002 0.000 0.296 108 G C -1.380 173.580 174.900 0.100 0.000 1.436 108 G CA -0.642 44.508 45.100 0.083 0.000 0.928 108 G HN -0.011 nan 8.290 nan 0.000 0.520 109 I N 1.214 121.770 120.570 -0.023 0.000 2.410 109 I HA 0.389 4.558 4.170 -0.002 0.000 0.286 109 I C -1.224 174.906 176.117 0.023 0.000 1.009 109 I CA -0.712 60.637 61.300 0.081 0.000 1.111 109 I CB 1.694 39.726 38.000 0.053 0.000 1.262 109 I HN 0.372 nan 8.210 nan 0.000 0.443 110 Y N 6.040 126.488 120.300 0.246 0.000 2.446 110 Y HA 0.611 5.160 4.550 -0.002 0.000 0.345 110 Y C -0.474 175.625 175.900 0.332 0.000 0.984 110 Y CA -0.689 57.550 58.100 0.233 0.000 1.058 110 Y CB 2.044 40.589 38.460 0.142 0.000 1.220 110 Y HN 0.486 nan 8.280 nan 0.000 0.455 111 Y N -0.289 120.151 120.300 0.232 0.000 2.597 111 Y HA 0.658 5.207 4.550 -0.001 0.000 0.340 111 Y C -1.466 174.440 175.900 0.011 0.000 1.097 111 Y CA -1.880 56.279 58.100 0.099 0.000 1.037 111 Y CB 1.038 39.492 38.460 -0.011 0.000 1.305 111 Y HN 0.702 nan 8.280 nan 0.000 0.463 112 C N 5.283 124.590 119.300 0.011 0.000 2.301 112 C HA 0.604 5.063 4.460 -0.002 0.000 0.323 112 C C -1.944 172.955 174.990 -0.151 0.000 1.265 112 C CA -2.121 56.837 59.018 -0.100 0.000 1.503 112 C CB 1.030 28.793 27.740 0.038 0.000 2.195 112 C HN 0.771 nan 8.230 nan 0.000 0.477 113 P HA 0.130 nan 4.420 nan 0.000 0.261 113 P C -0.014 177.062 177.300 -0.374 0.000 1.268 113 P CA 0.475 63.304 63.100 -0.453 0.000 0.833 113 P CB -0.090 31.237 31.700 -0.623 0.000 1.231 114 H N 0.183 119.274 119.070 0.034 0.000 2.547 114 H HA 0.377 4.932 4.556 -0.001 0.000 0.362 114 H C -0.028 175.381 175.328 0.137 0.000 1.181 114 H CA 0.477 56.590 56.048 0.108 0.000 1.376 114 H CB 0.893 30.707 29.762 0.087 0.000 1.488 114 H HN 0.155 nan 8.280 nan 0.000 0.583 115 H N 0.934 120.116 119.070 0.187 0.000 3.038 115 H HA 0.126 4.681 4.556 -0.001 0.000 0.362 115 H C -2.231 173.154 175.328 0.094 0.000 1.167 115 H CA -1.688 54.428 56.048 0.112 0.000 1.197 115 H CB 2.824 32.629 29.762 0.071 0.000 1.840 115 H HN 0.244 nan 8.280 nan 0.000 0.540 116 P HA -0.063 nan 4.420 nan 0.000 0.218 116 P C 0.505 177.886 177.300 0.135 0.000 1.149 116 P CA 1.333 64.443 63.100 0.017 0.000 0.817 116 P CB 0.389 32.047 31.700 -0.071 0.000 0.785 117 Q N -0.733 119.260 119.800 0.321 0.000 2.188 117 Q HA 0.234 4.573 4.340 -0.002 0.000 0.212 117 Q C 0.807 176.906 176.000 0.164 0.000 0.846 117 Q CA -0.348 55.590 55.803 0.226 0.000 0.989 117 Q CB 0.349 29.216 28.738 0.215 0.000 1.114 117 Q HN 0.115 nan 8.270 nan 0.000 0.488 118 G N 0.404 109.321 108.800 0.195 0.000 2.353 118 G HA2 0.019 3.978 3.960 -0.002 0.000 0.239 118 G HA3 0.019 3.978 3.960 -0.002 0.000 0.239 118 G C 0.605 175.542 174.900 0.062 0.000 1.295 118 G CA -0.271 44.894 45.100 0.107 0.000 0.884 118 G HN 0.122 nan 8.290 nan 0.000 0.537 119 S N 0.613 116.321 115.700 0.014 0.000 2.368 119 S HA -0.090 4.379 4.470 -0.002 0.000 0.224 119 S C 1.307 175.922 174.600 0.026 0.000 1.029 119 S CA 0.455 58.658 58.200 0.005 0.000 0.988 119 S CB 0.021 63.204 63.200 -0.028 0.000 0.838 119 S HN 0.411 nan 8.310 nan 0.000 0.462 120 V N 2.877 122.823 119.914 0.053 0.000 2.455 120 V HA 0.187 4.306 4.120 -0.002 0.000 0.273 120 V C 1.285 177.438 176.094 0.099 0.000 1.045 120 V CA -0.184 62.170 62.300 0.090 0.000 0.976 120 V CB 1.205 33.123 31.823 0.159 0.000 0.993 120 V HN 0.197 nan 8.190 nan 0.000 0.475 121 E N 3.472 123.691 120.200 0.032 0.000 2.110 121 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 121 E C 2.013 178.575 176.600 -0.064 0.000 0.988 121 E CA 1.705 58.102 56.400 -0.005 0.000 0.804 121 E CB 0.002 29.689 29.700 -0.021 0.000 0.745 121 E HN 0.810 nan 8.360 nan 0.000 0.458 122 E N -1.372 118.725 120.200 -0.172 0.000 2.160 122 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 122 E C 0.736 177.025 176.600 -0.519 0.000 0.991 122 E CA 1.030 57.177 56.400 -0.422 0.000 0.810 122 E CB -0.060 29.231 29.700 -0.681 0.000 0.742 122 E HN 0.328 nan 8.360 nan 0.000 0.466 123 F N -0.057 119.932 119.950 0.066 0.000 2.678 123 F HA 0.247 4.774 4.527 -0.000 0.000 0.305 123 F C 0.979 176.866 175.800 0.145 0.000 1.090 123 F CA -0.264 57.819 58.000 0.138 0.000 1.272 123 F CB 0.315 39.346 39.000 0.052 0.000 1.060 123 F HN -0.215 nan 8.300 nan 0.000 0.576 124 R N 2.631 123.242 120.500 0.185 0.000 2.248 124 R HA 0.246 4.585 4.340 -0.002 0.000 0.337 124 R C -0.393 175.954 176.300 0.078 0.000 1.085 124 R CA 0.286 56.469 56.100 0.138 0.000 0.934 124 R CB 0.101 30.452 30.300 0.084 0.000 1.034 124 R HN 0.411 nan 8.270 nan 0.000 0.465 125 Q N 2.832 122.676 119.800 0.074 0.000 2.756 125 Q HA 0.215 4.554 4.340 -0.002 0.000 0.295 125 Q C -1.941 174.023 176.000 -0.061 0.000 0.903 125 Q CA -0.855 54.929 55.803 -0.032 0.000 0.768 125 Q CB 1.902 30.567 28.738 -0.122 0.000 1.472 125 Q HN 0.366 nan 8.270 nan 0.000 0.416 126 V N 1.493 121.344 119.914 -0.106 0.000 2.532 126 V HA 0.686 4.805 4.120 -0.002 0.000 0.295 126 V C 0.092 176.068 176.094 -0.197 0.000 1.041 126 V CA -0.218 62.017 62.300 -0.109 0.000 0.926 126 V CB 1.059 32.835 31.823 -0.078 0.000 0.992 126 V HN 0.918 nan 8.190 nan 0.000 0.457 127 C N 1.375 120.543 119.300 -0.219 0.000 3.236 127 C HA 0.584 5.043 4.460 -0.002 0.000 0.312 127 C C 0.767 175.485 174.990 -0.454 0.000 1.374 127 C CA -0.684 58.161 59.018 -0.288 0.000 1.455 127 C CB 1.682 29.290 27.740 -0.219 0.000 1.834 127 C HN 0.723 nan 8.230 nan 0.000 0.460 128 D N -0.115 120.085 120.400 -0.334 0.000 2.323 128 D HA 0.015 4.654 4.640 -0.002 0.000 0.209 128 D C 1.809 178.027 176.300 -0.136 0.000 0.973 128 D CA 1.220 55.021 54.000 -0.330 0.000 0.874 128 D CB 0.135 40.834 40.800 -0.168 0.000 0.930 128 D HN 0.837 nan 8.370 nan 0.000 0.521 129 C N -0.293 118.983 119.300 -0.041 0.000 2.780 129 C HA 0.338 4.797 4.460 -0.002 0.000 0.267 129 C C 1.319 176.373 174.990 0.107 0.000 1.266 129 C CA -0.833 58.215 59.018 0.050 0.000 1.709 129 C CB -0.911 26.867 27.740 0.063 0.000 1.975 129 C HN -0.057 nan 8.230 nan 0.000 0.582 130 R N 2.599 123.196 120.500 0.161 0.000 2.316 130 R HA 0.264 4.603 4.340 -0.002 0.000 0.314 130 R C -0.339 176.058 176.300 0.162 0.000 1.069 130 R CA -0.019 56.184 56.100 0.171 0.000 0.959 130 R CB 0.390 30.799 30.300 0.182 0.000 0.987 130 R HN 0.464 nan 8.270 nan 0.000 0.446 131 K N 5.994 126.439 120.400 0.075 0.000 2.448 131 K HA 0.035 4.354 4.320 -0.002 0.000 0.278 131 K C -1.551 175.025 176.600 -0.041 0.000 1.009 131 K CA -1.240 55.054 56.287 0.011 0.000 0.995 131 K CB 0.758 33.263 32.500 0.008 0.000 0.917 131 K HN 0.505 nan 8.250 nan 0.000 0.481 132 P HA -0.117 nan 4.420 nan 0.000 0.234 132 P C -0.377 176.833 177.300 -0.150 0.000 1.167 132 P CA 0.846 63.859 63.100 -0.146 0.000 0.763 132 P CB 0.147 31.741 31.700 -0.178 0.000 0.835 133 H N 1.801 120.849 119.070 -0.036 0.000 2.897 133 H HA 0.044 4.599 4.556 -0.002 0.000 0.347 133 H C -1.373 173.921 175.328 -0.057 0.000 1.068 133 H CA -0.788 55.234 56.048 -0.043 0.000 1.426 133 H CB 0.267 30.009 29.762 -0.034 0.000 1.410 133 H HN 0.154 nan 8.280 nan 0.000 0.597 134 P HA 0.056 nan 4.420 nan 0.000 0.261 134 P C 1.352 178.612 177.300 -0.066 0.000 1.352 134 P CA 0.253 63.326 63.100 -0.046 0.000 0.891 134 P CB 0.032 31.690 31.700 -0.070 0.000 1.383 135 G N 0.866 109.654 108.800 -0.021 0.000 2.440 135 G HA2 -0.252 3.708 3.960 -0.002 0.000 0.218 135 G HA3 -0.252 3.708 3.960 -0.002 0.000 0.218 135 G C 1.513 176.359 174.900 -0.090 0.000 1.154 135 G CA 0.614 45.687 45.100 -0.046 0.000 0.767 135 G HN 0.176 nan 8.290 nan 0.000 0.552 136 M N -0.466 119.080 119.600 -0.090 0.000 2.117 136 M HA -0.019 4.460 4.480 -0.002 0.000 0.262 136 M C 2.484 178.587 176.300 -0.329 0.000 1.065 136 M CA 1.057 56.256 55.300 -0.168 0.000 1.114 136 M CB -0.306 32.274 32.600 -0.033 0.000 1.361 136 M HN 0.171 nan 8.290 nan 0.000 0.408 137 L N -0.073 120.980 121.223 -0.284 0.000 2.083 137 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 137 L C 2.199 178.913 176.870 -0.260 0.000 1.083 137 L CA 1.448 56.031 54.840 -0.428 0.000 0.752 137 L CB -0.849 40.793 42.059 -0.694 0.000 0.899 137 L HN 0.286 nan 8.230 nan 0.000 0.433 138 L N -1.441 119.670 121.223 -0.188 0.000 2.046 138 L HA -0.204 4.136 4.340 -0.002 0.000 0.208 138 L C 2.557 179.391 176.870 -0.060 0.000 1.077 138 L CA 1.261 56.042 54.840 -0.098 0.000 0.747 138 L CB -0.632 41.385 42.059 -0.071 0.000 0.896 138 L HN 0.253 nan 8.230 nan 0.000 0.432 139 S N 0.162 115.793 115.700 -0.115 0.000 2.368 139 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 139 S C 2.200 176.783 174.600 -0.027 0.000 1.030 139 S CA 1.183 59.346 58.200 -0.061 0.000 0.999 139 S CB -0.324 62.825 63.200 -0.084 0.000 0.844 139 S HN 0.495 nan 8.310 nan 0.000 0.459 140 A N 2.085 124.770 122.820 -0.224 0.000 1.902 140 A HA -0.122 4.198 4.320 -0.002 0.000 0.217 140 A C 2.110 179.814 177.584 0.199 0.000 1.181 140 A CA 1.540 53.589 52.037 0.020 0.000 0.623 140 A CB -0.586 18.447 19.000 0.055 0.000 0.818 140 A HN 0.439 nan 8.150 nan 0.000 0.443 141 R N -0.269 120.331 120.500 0.166 0.000 2.081 141 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 141 R C 1.265 177.658 176.300 0.155 0.000 1.131 141 R CA 2.010 58.209 56.100 0.165 0.000 0.960 141 R CB -0.404 29.956 30.300 0.101 0.000 0.856 141 R HN 0.465 nan 8.270 nan 0.000 0.436 142 D N -0.478 120.012 120.400 0.150 0.000 2.097 142 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 142 D C 1.675 178.096 176.300 0.203 0.000 0.984 142 D CA 1.136 55.235 54.000 0.164 0.000 0.826 142 D CB -0.576 40.303 40.800 0.131 0.000 0.973 142 D HN 0.273 nan 8.370 nan 0.000 0.460 143 Y N 0.869 121.245 120.300 0.127 0.000 2.145 143 Y HA -0.064 4.485 4.550 -0.001 0.000 0.286 143 Y C 1.973 177.955 175.900 0.137 0.000 1.145 143 Y CA 1.344 59.526 58.100 0.137 0.000 1.148 143 Y CB -0.043 38.530 38.460 0.188 0.000 0.981 143 Y HN -0.113 nan 8.280 nan 0.000 0.507 144 L N -1.009 120.406 121.223 0.319 0.000 2.607 144 L HA 0.073 4.412 4.340 -0.002 0.000 0.228 144 L C 0.156 177.145 176.870 0.200 0.000 1.123 144 L CA 0.371 55.347 54.840 0.228 0.000 0.890 144 L CB -0.330 41.879 42.059 0.250 0.000 1.103 144 L HN 0.295 nan 8.230 nan 0.000 0.468 145 H N 0.509 119.620 119.070 0.069 0.000 2.756 145 H HA -0.173 4.382 4.556 -0.001 0.000 0.315 145 H C 0.030 175.392 175.328 0.056 0.000 1.210 145 H CA -0.136 55.939 56.048 0.045 0.000 1.150 145 H CB -1.705 28.063 29.762 0.011 0.000 1.463 145 H HN 0.238 nan 8.280 nan 0.000 0.427 146 I N 0.444 120.999 120.570 -0.024 0.000 2.634 146 I HA 0.019 4.188 4.170 -0.002 0.000 0.284 146 I C 0.985 177.046 176.117 -0.093 0.000 1.124 146 I CA 0.204 61.486 61.300 -0.031 0.000 1.417 146 I CB 0.409 38.468 38.000 0.097 0.000 1.396 146 I HN 0.354 nan 8.210 nan 0.000 0.571 147 D N 6.916 127.271 120.400 -0.075 0.000 2.365 147 D HA 0.094 4.733 4.640 -0.002 0.000 0.237 147 D C 0.799 177.109 176.300 0.016 0.000 1.190 147 D CA -0.340 53.623 54.000 -0.062 0.000 0.867 147 D CB 0.980 41.746 40.800 -0.057 0.000 1.050 147 D HN 0.345 nan 8.370 nan 0.000 0.491 148 M N 3.055 122.666 119.600 0.018 0.000 2.117 148 M HA -0.088 4.391 4.480 -0.002 0.000 0.262 148 M C 2.015 178.318 176.300 0.006 0.000 1.065 148 M CA 0.922 56.249 55.300 0.045 0.000 1.114 148 M CB -1.405 31.202 32.600 0.012 0.000 1.361 148 M HN 0.532 nan 8.290 nan 0.000 0.408 149 A N -0.196 122.612 122.820 -0.021 0.000 1.972 149 A HA 0.076 4.395 4.320 -0.002 0.000 0.219 149 A C 2.083 179.630 177.584 -0.062 0.000 1.169 149 A CA 1.810 53.820 52.037 -0.046 0.000 0.635 149 A CB -0.685 18.293 19.000 -0.037 0.000 0.810 149 A HN 0.481 nan 8.150 nan 0.000 0.446 150 A N -0.880 121.926 122.820 -0.023 0.000 2.379 150 A HA 0.531 4.850 4.320 -0.002 0.000 0.236 150 A C 0.795 178.429 177.584 0.083 0.000 1.272 150 A CA 0.162 52.201 52.037 0.004 0.000 0.886 150 A CB -0.134 18.879 19.000 0.021 0.000 0.962 150 A HN 0.279 nan 8.150 nan 0.000 0.504 151 S N -1.264 114.458 115.700 0.037 0.000 2.681 151 S HA 0.724 5.193 4.470 -0.002 0.000 0.299 151 S C -1.076 173.483 174.600 -0.068 0.000 1.113 151 S CA -0.227 58.070 58.200 0.162 0.000 1.013 151 S CB 0.712 64.068 63.200 0.259 0.000 1.076 151 S HN 0.363 nan 8.310 nan 0.000 0.534 152 Y N 0.784 121.118 120.300 0.057 0.000 2.485 152 Y HA 0.630 5.179 4.550 -0.002 0.000 0.345 152 Y C -0.146 175.786 175.900 0.052 0.000 0.998 152 Y CA -1.019 57.051 58.100 -0.050 0.000 1.059 152 Y CB 1.683 40.034 38.460 -0.181 0.000 1.234 152 Y HN 0.509 nan 8.280 nan 0.000 0.461 153 M N 3.162 122.849 119.600 0.145 0.000 2.243 153 M HA 0.684 5.163 4.480 -0.002 0.000 0.324 153 M C -2.162 174.186 176.300 0.081 0.000 1.031 153 M CA -0.562 54.819 55.300 0.135 0.000 0.949 153 M CB 1.196 33.820 32.600 0.042 0.000 1.615 153 M HN 0.329 nan 8.290 nan 0.000 0.430 154 V N 4.707 124.675 119.914 0.091 0.000 2.448 154 V HA 1.015 5.134 4.120 -0.002 0.000 0.295 154 V C 0.282 176.413 176.094 0.062 0.000 1.025 154 V CA -0.336 62.002 62.300 0.063 0.000 0.859 154 V CB 0.984 32.834 31.823 0.046 0.000 0.988 154 V HN 1.012 nan 8.190 nan 0.000 0.431 155 G N 2.521 111.350 108.800 0.048 0.000 2.623 155 G HA2 0.555 4.515 3.960 -0.002 0.000 0.290 155 G HA3 0.555 4.515 3.960 -0.002 0.000 0.290 155 G C -0.694 174.224 174.900 0.030 0.000 1.437 155 G CA -0.066 45.058 45.100 0.040 0.000 0.798 155 G HN 0.597 nan 8.290 nan 0.000 0.488 156 D N -1.023 119.390 120.400 0.022 0.000 2.431 156 D HA 0.179 4.818 4.640 -0.002 0.000 0.213 156 D C 0.323 176.627 176.300 0.008 0.000 1.130 156 D CA 0.191 54.199 54.000 0.014 0.000 0.834 156 D CB 0.575 41.378 40.800 0.004 0.000 0.985 156 D HN 0.354 nan 8.370 nan 0.000 0.504 157 K N -0.260 120.145 120.400 0.008 0.000 2.444 157 K HA 0.289 4.608 4.320 -0.002 0.000 0.252 157 K C 0.261 176.860 176.600 -0.002 0.000 0.993 157 K CA -0.964 55.324 56.287 0.002 0.000 0.847 157 K CB 2.476 34.976 32.500 0.000 0.000 1.340 157 K HN -0.160 nan 8.250 nan 0.000 0.446 158 L N 2.128 123.347 121.223 -0.007 0.000 2.083 158 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 158 L C 2.019 178.875 176.870 -0.023 0.000 1.083 158 L CA 1.887 56.718 54.840 -0.014 0.000 0.752 158 L CB -0.469 41.581 42.059 -0.015 0.000 0.899 158 L HN 0.780 nan 8.230 nan 0.000 0.433 159 E N -1.281 118.905 120.200 -0.023 0.000 2.110 159 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 159 E C 1.443 178.025 176.600 -0.031 0.000 0.988 159 E CA 1.431 57.811 56.400 -0.033 0.000 0.804 159 E CB -0.663 29.021 29.700 -0.026 0.000 0.745 159 E HN 0.553 nan 8.360 nan 0.000 0.458 160 D N 0.999 121.390 120.400 -0.016 0.000 2.097 160 D HA -0.119 4.520 4.640 -0.002 0.000 0.195 160 D C 2.060 178.343 176.300 -0.029 0.000 0.989 160 D CA 1.131 55.124 54.000 -0.013 0.000 0.827 160 D CB -0.152 40.652 40.800 0.007 0.000 0.966 160 D HN 0.187 nan 8.370 nan 0.000 0.456 161 M N 0.625 120.209 119.600 -0.026 0.000 2.117 161 M HA -0.094 4.385 4.480 -0.002 0.000 0.262 161 M C 2.164 178.435 176.300 -0.050 0.000 1.065 161 M CA 1.244 56.523 55.300 -0.035 0.000 1.114 161 M CB -1.036 31.550 32.600 -0.023 0.000 1.361 161 M HN 0.074 nan 8.290 nan 0.000 0.408 162 Q N -0.282 119.488 119.800 -0.050 0.000 2.084 162 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 162 Q C 2.221 178.177 176.000 -0.074 0.000 0.978 162 Q CA 1.733 57.499 55.803 -0.061 0.000 0.844 162 Q CB -0.193 28.505 28.738 -0.067 0.000 0.898 162 Q HN 0.573 nan 8.270 nan 0.000 0.426 163 A N 0.878 123.652 122.820 -0.076 0.000 1.933 163 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 163 A C 2.248 179.765 177.584 -0.113 0.000 1.175 163 A CA 1.562 53.547 52.037 -0.086 0.000 0.628 163 A CB -0.714 18.241 19.000 -0.075 0.000 0.814 163 A HN 0.415 nan 8.150 nan 0.000 0.444 164 A N -0.451 122.301 122.820 -0.114 0.000 1.933 164 A HA 0.006 4.325 4.320 -0.002 0.000 0.218 164 A C 2.190 179.704 177.584 -0.117 0.000 1.175 164 A CA 1.748 53.703 52.037 -0.136 0.000 0.628 164 A CB -0.877 18.058 19.000 -0.108 0.000 0.814 164 A HN 0.416 nan 8.150 nan 0.000 0.444 165 V N -0.102 119.758 119.914 -0.091 0.000 2.343 165 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 165 V C 3.004 179.054 176.094 -0.073 0.000 1.051 165 V CA 1.863 64.117 62.300 -0.077 0.000 1.036 165 V CB -1.316 30.470 31.823 -0.062 0.000 0.654 165 V HN 0.599 nan 8.190 nan 0.000 0.451 166 A N -0.020 122.755 122.820 -0.075 0.000 1.972 166 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 166 A C 2.195 179.735 177.584 -0.074 0.000 1.169 166 A CA 1.820 53.818 52.037 -0.065 0.000 0.635 166 A CB -0.502 18.463 19.000 -0.057 0.000 0.810 166 A HN 0.611 nan 8.150 nan 0.000 0.446 167 A N -1.531 121.226 122.820 -0.105 0.000 2.275 167 A HA 0.308 4.627 4.320 -0.002 0.000 0.212 167 A C 0.858 178.384 177.584 -0.096 0.000 1.201 167 A CA 0.657 52.622 52.037 -0.120 0.000 0.843 167 A CB -0.505 18.373 19.000 -0.204 0.000 0.873 167 A HN 0.631 nan 8.150 nan 0.000 0.492 168 N N -1.106 117.545 118.700 -0.083 0.000 2.754 168 N HA -0.136 4.603 4.740 -0.002 0.000 0.248 168 N C -0.590 174.876 175.510 -0.074 0.000 1.093 168 N CA 0.812 53.821 53.050 -0.069 0.000 0.699 168 N CB -1.885 36.572 38.487 -0.051 0.000 1.016 168 N HN 0.172 nan 8.380 nan 0.000 0.552 169 V N -0.023 119.834 119.914 -0.094 0.000 2.508 169 V HA 0.326 4.445 4.120 -0.002 0.000 0.281 169 V C 2.099 178.117 176.094 -0.126 0.000 1.041 169 V CA 0.452 62.701 62.300 -0.086 0.000 1.016 169 V CB 1.034 32.803 31.823 -0.090 0.000 0.984 169 V HN 0.461 nan 8.190 nan 0.000 0.478 170 G N 4.230 112.936 108.800 -0.157 0.000 2.418 170 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.217 170 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.217 170 G C 0.612 175.322 174.900 -0.316 0.000 1.158 170 G CA 0.821 45.791 45.100 -0.217 0.000 0.771 170 G HN 0.638 nan 8.290 nan 0.000 0.545 171 T N 0.580 114.853 114.554 -0.468 0.000 2.841 171 T HA 0.510 4.859 4.350 -0.002 0.000 0.285 171 T C -0.814 173.644 174.700 -0.403 0.000 0.991 171 T CA -0.608 61.141 62.100 -0.584 0.000 0.966 171 T CB 2.252 70.504 68.868 -1.027 0.000 0.962 171 T HN 0.047 nan 8.240 nan 0.000 0.438 172 K N 2.399 122.606 120.400 -0.322 0.000 2.240 172 K HA 0.646 4.965 4.320 -0.002 0.000 0.271 172 K C -0.896 175.618 176.600 -0.143 0.000 1.018 172 K CA -0.755 55.427 56.287 -0.175 0.000 0.874 172 K CB 1.704 34.136 32.500 -0.114 0.000 1.098 172 K HN 0.311 nan 8.250 nan 0.000 0.458 173 V N 4.439 124.322 119.914 -0.052 0.000 2.448 173 V HA 0.351 4.470 4.120 -0.002 0.000 0.295 173 V C -0.746 175.385 176.094 0.061 0.000 1.025 173 V CA -1.027 61.297 62.300 0.040 0.000 0.859 173 V CB 1.427 33.303 31.823 0.088 0.000 0.988 173 V HN 0.551 nan 8.190 nan 0.000 0.431 174 L N 6.471 127.745 121.223 0.086 0.000 2.322 174 L HA 0.808 5.147 4.340 -0.002 0.000 0.281 174 L C -0.219 176.694 176.870 0.072 0.000 1.014 174 L CA -0.137 54.741 54.840 0.064 0.000 0.815 174 L CB 1.920 44.011 42.059 0.054 0.000 1.247 174 L HN 0.632 nan 8.230 nan 0.000 0.421 175 V N 2.546 122.491 119.914 0.052 0.000 2.769 175 V HA 0.625 4.744 4.120 -0.002 0.000 0.312 175 V C 0.667 176.779 176.094 0.029 0.000 1.058 175 V CA -0.618 61.709 62.300 0.045 0.000 0.952 175 V CB 1.758 33.604 31.823 0.039 0.000 1.019 175 V HN 0.801 nan 8.190 nan 0.000 0.445 176 R N 0.862 121.377 120.500 0.024 0.000 2.317 176 R HA 0.075 4.414 4.340 -0.002 0.000 0.208 176 R C 1.860 178.163 176.300 0.005 0.000 0.914 176 R CA 0.858 56.967 56.100 0.015 0.000 1.060 176 R CB -0.146 30.163 30.300 0.015 0.000 1.015 176 R HN 1.006 nan 8.270 nan 0.000 0.498 177 T N -2.322 112.234 114.554 0.004 0.000 2.962 177 T HA 0.007 4.356 4.350 -0.002 0.000 0.270 177 T C 1.376 176.061 174.700 -0.024 0.000 1.088 177 T CA 0.849 62.944 62.100 -0.008 0.000 1.127 177 T CB 0.060 68.924 68.868 -0.006 0.000 0.883 177 T HN 0.263 nan 8.240 nan 0.000 0.493 178 G N 1.332 110.120 108.800 -0.020 0.000 3.182 178 G HA2 0.537 4.496 3.960 -0.002 0.000 0.167 178 G HA3 0.537 4.496 3.960 -0.002 0.000 0.167 178 G C 0.104 174.988 174.900 -0.026 0.000 1.537 178 G CA -0.293 44.787 45.100 -0.033 0.000 1.046 178 G HN 0.665 nan 8.290 nan 0.000 0.580 179 K N 0.671 121.057 120.400 -0.023 0.000 2.355 179 K HA 0.494 4.813 4.320 -0.002 0.000 0.270 179 K C -2.316 174.278 176.600 -0.008 0.000 1.003 179 K CA -1.114 55.163 56.287 -0.017 0.000 0.957 179 K CB -0.788 31.701 32.500 -0.018 0.000 0.939 179 K HN 0.385 nan 8.250 nan 0.000 0.482 180 P HA 0.050 nan 4.420 nan 0.000 0.263 180 P C 0.243 177.544 177.300 0.001 0.000 1.195 180 P CA -0.158 62.941 63.100 -0.001 0.000 0.762 180 P CB -0.106 31.594 31.700 -0.000 0.000 0.799 181 I N 0.492 121.065 120.570 0.005 0.000 2.692 181 I HA 0.239 4.408 4.170 -0.002 0.000 0.284 181 I C 0.409 176.529 176.117 0.006 0.000 1.159 181 I CA -0.296 61.009 61.300 0.007 0.000 1.423 181 I CB 0.468 38.476 38.000 0.013 0.000 1.380 181 I HN 0.278 nan 8.210 nan 0.000 0.580 182 T N 2.252 116.810 114.554 0.005 0.000 2.934 182 T HA 0.475 4.825 4.350 -0.002 0.000 0.283 182 T C -1.515 173.189 174.700 0.006 0.000 1.005 182 T CA -1.785 60.318 62.100 0.004 0.000 1.041 182 T CB 1.544 70.412 68.868 0.002 0.000 1.042 182 T HN 0.570 nan 8.240 nan 0.000 0.505 183 P HA -0.078 nan 4.420 nan 0.000 0.217 183 P C 0.975 178.278 177.300 0.006 0.000 1.150 183 P CA 1.185 64.289 63.100 0.007 0.000 0.832 183 P CB 0.162 31.865 31.700 0.005 0.000 0.787 184 E N 0.471 120.672 120.200 0.002 0.000 2.077 184 E HA -0.095 4.255 4.350 -0.002 0.000 0.193 184 E C 2.321 178.921 176.600 -0.000 0.000 0.989 184 E CA 1.564 57.963 56.400 -0.001 0.000 0.800 184 E CB -1.231 28.466 29.700 -0.005 0.000 0.746 184 E HN 0.206 nan 8.360 nan 0.000 0.452 185 A N 0.999 123.820 122.820 0.001 0.000 1.902 185 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 185 A C 2.183 179.773 177.584 0.010 0.000 1.181 185 A CA 1.800 53.839 52.037 0.002 0.000 0.623 185 A CB -0.553 18.449 19.000 0.003 0.000 0.818 185 A HN 0.326 nan 8.150 nan 0.000 0.443 186 E N -0.071 120.138 120.200 0.015 0.000 2.110 186 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 186 E C 1.665 178.280 176.600 0.024 0.000 0.988 186 E CA 1.345 57.760 56.400 0.024 0.000 0.804 186 E CB -0.152 29.562 29.700 0.024 0.000 0.745 186 E HN 0.542 nan 8.360 nan 0.000 0.458 187 N N 0.481 119.190 118.700 0.015 0.000 2.166 187 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 187 N C 1.472 176.987 175.510 0.009 0.000 1.019 187 N CA 1.361 54.419 53.050 0.013 0.000 0.856 187 N CB -0.354 38.137 38.487 0.007 0.000 0.993 187 N HN 0.266 nan 8.380 nan 0.000 0.426 188 A N -0.209 122.612 122.820 0.002 0.000 2.206 188 A HA 0.386 4.705 4.320 -0.002 0.000 0.211 188 A C 0.879 178.458 177.584 -0.008 0.000 1.158 188 A CA 0.421 52.453 52.037 -0.008 0.000 0.761 188 A CB -0.200 18.790 19.000 -0.016 0.000 0.801 188 A HN 0.260 nan 8.150 nan 0.000 0.473 189 A N -0.242 122.584 122.820 0.009 0.000 2.305 189 A HA 0.525 4.844 4.320 -0.002 0.000 0.322 189 A C 0.313 177.920 177.584 0.038 0.000 1.187 189 A CA -0.449 51.597 52.037 0.016 0.000 0.825 189 A CB 0.595 19.618 19.000 0.039 0.000 1.164 189 A HN 0.201 nan 8.150 nan 0.000 0.498 190 D N 0.863 121.267 120.400 0.006 0.000 2.103 190 D HA -0.036 4.603 4.640 -0.002 0.000 0.199 190 D C -0.268 176.226 176.300 0.324 0.000 0.978 190 D CA 1.541 55.572 54.000 0.051 0.000 0.829 190 D CB 0.095 40.796 40.800 -0.166 0.000 0.981 190 D HN 0.619 nan 8.370 nan 0.000 0.464 191 W N 0.237 121.558 121.300 0.035 0.000 2.844 191 W HA 0.499 5.157 4.660 -0.003 0.000 0.340 191 W C -0.830 175.706 176.519 0.029 0.000 1.093 191 W CA -1.082 56.285 57.345 0.037 0.000 1.212 191 W CB 0.933 30.426 29.460 0.056 0.000 1.422 191 W HN -0.480 nan 8.180 nan 0.000 0.515 192 V N 4.538 124.598 119.914 0.244 0.000 2.376 192 V HA 0.448 4.567 4.120 -0.002 0.000 0.287 192 V C -0.094 176.068 176.094 0.112 0.000 1.015 192 V CA -0.761 61.626 62.300 0.145 0.000 0.834 192 V CB 0.929 32.805 31.823 0.089 0.000 1.001 192 V HN 0.362 nan 8.190 nan 0.000 0.428 193 L N 3.255 124.546 121.223 0.113 0.000 2.334 193 L HA 0.530 4.869 4.340 -0.002 0.000 0.272 193 L C 1.202 178.101 176.870 0.048 0.000 1.020 193 L CA -0.577 54.309 54.840 0.076 0.000 0.812 193 L CB 1.649 43.766 42.059 0.097 0.000 1.264 193 L HN 0.496 nan 8.230 nan 0.000 0.439 194 N N -0.323 118.394 118.700 0.028 0.000 2.120 194 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 194 N C 0.240 175.762 175.510 0.021 0.000 1.024 194 N CA 1.020 54.081 53.050 0.020 0.000 0.852 194 N CB 0.191 38.684 38.487 0.010 0.000 1.003 194 N HN 0.551 nan 8.380 nan 0.000 0.424 195 S N -1.649 114.065 115.700 0.024 0.000 2.588 195 S HA 0.219 4.688 4.470 -0.002 0.000 0.269 195 S C 0.031 174.647 174.600 0.026 0.000 1.157 195 S CA -0.814 57.399 58.200 0.022 0.000 0.824 195 S CB 0.852 64.061 63.200 0.016 0.000 1.126 195 S HN 0.083 nan 8.310 nan 0.000 0.464 196 L N 3.335 124.573 121.223 0.025 0.000 2.265 196 L HA 0.282 4.621 4.340 -0.002 0.000 0.215 196 L C 2.225 179.098 176.870 0.005 0.000 1.117 196 L CA 2.663 57.514 54.840 0.018 0.000 0.782 196 L CB -1.142 40.931 42.059 0.024 0.000 0.914 196 L HN 0.826 nan 8.230 nan 0.000 0.441 197 A N -0.702 122.123 122.820 0.009 0.000 1.933 197 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 197 A C 1.926 179.508 177.584 -0.004 0.000 1.175 197 A CA 1.773 53.811 52.037 0.001 0.000 0.628 197 A CB -0.687 18.317 19.000 0.005 0.000 0.814 197 A HN 0.610 nan 8.150 nan 0.000 0.444 198 D N -0.515 119.887 120.400 0.003 0.000 2.348 198 D HA -0.061 4.579 4.640 -0.002 0.000 0.216 198 D C 1.662 177.962 176.300 0.001 0.000 0.970 198 D CA 0.581 54.581 54.000 -0.001 0.000 0.889 198 D CB -0.003 40.798 40.800 0.003 0.000 0.912 198 D HN 0.374 nan 8.370 nan 0.000 0.524 199 L N 1.491 122.717 121.223 0.004 0.000 2.046 199 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 199 L C -0.917 175.933 176.870 -0.033 0.000 1.077 199 L CA 1.934 56.775 54.840 0.002 0.000 0.747 199 L CB -1.174 40.858 42.059 -0.045 0.000 0.896 199 L HN -0.101 nan 8.230 nan 0.000 0.432 200 P HA -0.157 nan 4.420 nan 0.000 0.216 200 P C 1.479 178.777 177.300 -0.004 0.000 1.153 200 P CA 1.239 64.319 63.100 -0.033 0.000 0.848 200 P CB -0.074 31.613 31.700 -0.022 0.000 0.787 201 Q N -0.741 119.053 119.800 -0.009 0.000 2.079 201 Q HA -0.079 4.260 4.340 -0.002 0.000 0.200 201 Q C 2.210 178.197 176.000 -0.023 0.000 0.974 201 Q CA 1.769 57.565 55.803 -0.012 0.000 0.840 201 Q CB -1.191 27.535 28.738 -0.020 0.000 0.898 201 Q HN 0.171 nan 8.270 nan 0.000 0.430 202 A N 0.790 123.588 122.820 -0.036 0.000 1.933 202 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 202 A C 2.160 179.730 177.584 -0.023 0.000 1.175 202 A CA 1.026 52.998 52.037 -0.109 0.000 0.628 202 A CB -0.594 18.318 19.000 -0.148 0.000 0.814 202 A HN 0.308 nan 8.150 nan 0.000 0.444 203 I N -0.722 119.913 120.570 0.109 0.000 2.252 203 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 203 I C 2.423 178.638 176.117 0.163 0.000 1.102 203 I CA 1.548 62.977 61.300 0.215 0.000 1.385 203 I CB -0.321 37.719 38.000 0.068 0.000 1.064 203 I HN 0.297 nan 8.210 nan 0.000 0.414 204 K N 1.544 121.997 120.400 0.089 0.000 2.097 204 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 204 K C 1.469 178.099 176.600 0.051 0.000 1.049 204 K CA 1.184 57.513 56.287 0.071 0.000 0.933 204 K CB -0.476 32.049 32.500 0.042 0.000 0.717 204 K HN 0.280 nan 8.250 nan 0.000 0.442 205 K N 0.000 120.411 120.400 0.018 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 205 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 205 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543