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 1zn8_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADSELQLVEQ RIRSFPDFPT PGVVFRDISP VLKDPASFRA AIGLLARHLK DATA SEQUENCE ATHGGRIDYI AGLDSRGFLF GPSLAQELGL GCVLIRKRGK LPGPTLWASY DATA SEQUENCE SLEYGKAELE IQKDALEPGQ RVVVVDDLLA TGGTMNAACE LLGRLQAEVL DATA SEQUENCE ECVSLVELTS LKGREKLAPV PFFSLLQYE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 D N 0.964 121.361 120.400 -0.005 0.000 2.658 3 D HA 0.141 4.766 4.640 -0.026 0.000 0.230 3 D C 1.665 177.966 176.300 0.002 0.000 1.118 3 D CA 1.152 55.152 54.000 -0.000 0.000 0.848 3 D CB 0.782 41.583 40.800 0.002 0.000 1.160 3 D HN 0.688 nan 8.370 nan 0.000 0.497 4 S N 2.957 118.660 115.700 0.005 0.000 2.402 4 S HA -0.177 4.277 4.470 -0.026 0.000 0.229 4 S C 1.564 176.171 174.600 0.012 0.000 1.021 4 S CA 0.691 58.896 58.200 0.008 0.000 0.974 4 S CB -0.100 63.106 63.200 0.009 0.000 0.800 4 S HN 0.495 nan 8.310 nan 0.000 0.484 5 E N 1.211 121.418 120.200 0.011 0.000 2.072 5 E HA 0.104 4.438 4.350 -0.026 0.000 0.190 5 E C 1.908 178.516 176.600 0.013 0.000 0.982 5 E CA 0.581 56.989 56.400 0.014 0.000 0.803 5 E CB -0.476 29.232 29.700 0.013 0.000 0.755 5 E HN 0.419 nan 8.360 nan 0.000 0.453 6 L N 0.628 121.855 121.223 0.006 0.000 2.083 6 L HA -0.223 4.101 4.340 -0.026 0.000 0.209 6 L C 2.192 179.062 176.870 -0.000 0.000 1.083 6 L CA 1.669 56.507 54.840 -0.003 0.000 0.752 6 L CB -0.630 41.421 42.059 -0.013 0.000 0.899 6 L HN -0.008 nan 8.230 nan 0.000 0.433 7 Q N -1.094 118.708 119.800 0.004 0.000 2.124 7 Q HA -0.137 4.187 4.340 -0.026 0.000 0.202 7 Q C 2.265 178.279 176.000 0.023 0.000 0.977 7 Q CA 1.495 57.304 55.803 0.010 0.000 0.850 7 Q CB -0.704 28.039 28.738 0.009 0.000 0.901 7 Q HN 0.532 nan 8.270 nan 0.000 0.429 8 L N -0.106 121.133 121.223 0.028 0.000 2.127 8 L HA -0.124 4.200 4.340 -0.026 0.000 0.211 8 L C 2.227 179.129 176.870 0.054 0.000 1.089 8 L CA 1.553 56.418 54.840 0.041 0.000 0.757 8 L CB -0.986 41.099 42.059 0.043 0.000 0.899 8 L HN 0.232 nan 8.230 nan 0.000 0.434 9 V N -1.389 118.552 119.914 0.045 0.000 2.446 9 V HA -0.157 3.948 4.120 -0.026 0.000 0.244 9 V C 2.403 178.534 176.094 0.061 0.000 1.039 9 V CA 1.240 63.574 62.300 0.057 0.000 1.045 9 V CB -0.358 31.483 31.823 0.030 0.000 0.681 9 V HN 0.442 nan 8.190 nan 0.000 0.459 10 E N 0.304 120.530 120.200 0.043 0.000 2.106 10 E HA -0.258 4.076 4.350 -0.026 0.000 0.192 10 E C 2.162 178.806 176.600 0.073 0.000 0.984 10 E CA 1.204 57.639 56.400 0.057 0.000 0.806 10 E CB -0.035 29.678 29.700 0.022 0.000 0.750 10 E HN 0.667 nan 8.360 nan 0.000 0.458 11 Q N -0.571 119.262 119.800 0.055 0.000 2.500 11 Q HA -0.018 4.306 4.340 -0.026 0.000 0.213 11 Q C 1.152 177.185 176.000 0.055 0.000 0.974 11 Q CA 0.438 56.270 55.803 0.049 0.000 0.918 11 Q CB 0.309 29.071 28.738 0.039 0.000 0.980 11 Q HN 0.006 nan 8.270 nan 0.000 0.505 12 R N 0.163 120.706 120.500 0.072 0.000 2.509 12 R HA 0.215 4.539 4.340 -0.026 0.000 0.300 12 R C -0.320 176.040 176.300 0.099 0.000 0.985 12 R CA -0.055 56.096 56.100 0.085 0.000 1.092 12 R CB 0.864 31.225 30.300 0.102 0.000 1.237 12 R HN 0.112 nan 8.270 nan 0.000 0.546 13 I N 1.623 122.249 120.570 0.093 0.000 2.325 13 I HA 0.289 4.443 4.170 -0.026 0.000 0.291 13 I C 0.477 176.614 176.117 0.034 0.000 1.019 13 I CA -0.499 60.853 61.300 0.088 0.000 1.302 13 I CB 1.122 39.194 38.000 0.120 0.000 1.401 13 I HN -0.218 nan 8.210 nan 0.000 0.485 14 R N 4.009 124.529 120.500 0.034 0.000 2.338 14 R HA 0.487 4.811 4.340 -0.026 0.000 0.317 14 R C -0.778 175.464 176.300 -0.096 0.000 0.968 14 R CA -0.275 55.784 56.100 -0.068 0.000 0.849 14 R CB 1.212 31.494 30.300 -0.030 0.000 1.128 14 R HN 0.640 nan 8.270 nan 0.000 0.448 15 S N 4.413 119.978 115.700 -0.226 0.000 2.433 15 S HA 0.426 4.880 4.470 -0.026 0.000 0.310 15 S C -1.163 173.306 174.600 -0.219 0.000 1.097 15 S CA -0.415 57.696 58.200 -0.149 0.000 1.103 15 S CB 0.571 63.665 63.200 -0.177 0.000 0.992 15 S HN 0.395 nan 8.310 nan 0.000 0.469 16 F N 5.128 125.130 119.950 0.087 0.000 2.375 16 F HA 0.381 4.929 4.527 0.036 0.000 0.361 16 F C -1.970 173.904 175.800 0.122 0.000 1.117 16 F CA -2.188 55.860 58.000 0.080 0.000 1.037 16 F CB 1.347 40.370 39.000 0.039 0.000 1.192 16 F HN 0.320 nan 8.300 nan 0.000 0.452 17 P HA 0.043 nan 4.420 nan 0.000 0.272 17 P C -0.365 177.063 177.300 0.214 0.000 1.223 17 P CA 0.029 63.233 63.100 0.172 0.000 0.784 17 P CB 0.759 32.517 31.700 0.097 0.000 0.923 18 D N -1.396 119.110 120.400 0.177 0.000 2.837 18 D HA -0.237 4.387 4.640 -0.026 0.000 0.230 18 D C -0.554 175.877 176.300 0.218 0.000 1.152 18 D CA 1.163 55.256 54.000 0.155 0.000 0.736 18 D CB -1.782 39.087 40.800 0.116 0.000 1.084 18 D HN 0.391 nan 8.370 nan 0.000 0.429 19 F N 0.266 120.280 119.950 0.107 0.000 2.529 19 F HA 0.408 4.922 4.527 -0.022 0.000 0.320 19 F C -2.025 173.863 175.800 0.147 0.000 1.118 19 F CA -2.156 55.883 58.000 0.065 0.000 0.915 19 F CB 1.895 40.876 39.000 -0.032 0.000 1.161 19 F HN -0.345 nan 8.300 nan 0.000 0.445 20 P HA 0.048 nan 4.420 nan 0.000 0.236 20 P C -0.206 176.901 177.300 -0.322 0.000 1.177 20 P CA 0.668 63.184 63.100 -0.973 0.000 0.773 20 P CB 0.224 31.419 31.700 -0.843 0.000 0.878 21 T N -4.179 110.304 114.554 -0.118 0.000 2.906 21 T HA 0.588 4.922 4.350 -0.026 0.000 0.295 21 T C -3.294 171.422 174.700 0.026 0.000 1.075 21 T CA -2.793 59.289 62.100 -0.030 0.000 1.005 21 T CB 1.641 70.515 68.868 0.010 0.000 1.136 21 T HN -0.310 nan 8.240 nan 0.000 0.498 22 P HA 0.363 nan 4.420 nan 0.000 0.268 22 P C 1.178 178.507 177.300 0.049 0.000 1.204 22 P CA 1.226 64.354 63.100 0.045 0.000 0.768 22 P CB 0.362 32.082 31.700 0.033 0.000 0.842 23 G N 1.124 109.958 108.800 0.056 0.000 2.268 23 G HA2 -0.224 3.720 3.960 -0.026 0.000 0.240 23 G HA3 -0.224 3.720 3.960 -0.026 0.000 0.240 23 G C 0.066 175.000 174.900 0.056 0.000 1.010 23 G CA -0.035 45.095 45.100 0.050 0.000 0.618 23 G HN 0.538 nan 8.290 nan 0.000 0.516 24 V N 1.563 121.519 119.914 0.070 0.000 2.583 24 V HA 0.533 4.637 4.120 -0.026 0.000 0.287 24 V C 0.718 176.888 176.094 0.126 0.000 1.051 24 V CA -0.464 61.886 62.300 0.083 0.000 1.010 24 V CB 1.764 33.638 31.823 0.084 0.000 0.988 24 V HN 0.304 nan 8.190 nan 0.000 0.478 25 V N 5.675 125.653 119.914 0.107 0.000 2.347 25 V HA 0.335 4.439 4.120 -0.026 0.000 0.280 25 V C -0.319 175.874 176.094 0.166 0.000 1.021 25 V CA -0.461 61.915 62.300 0.127 0.000 0.847 25 V CB 1.183 33.026 31.823 0.034 0.000 0.990 25 V HN 0.694 nan 8.190 nan 0.000 0.444 26 F N 6.388 126.442 119.950 0.174 0.000 2.438 26 F HA 0.511 5.014 4.527 -0.039 0.000 0.356 26 F C 0.698 176.586 175.800 0.147 0.000 1.099 26 F CA -0.390 57.737 58.000 0.213 0.000 1.185 26 F CB 0.536 39.770 39.000 0.390 0.000 1.115 26 F HN 0.343 nan 8.300 nan 0.000 0.526 27 R N 4.393 124.713 120.500 -0.300 0.000 2.215 27 R HA 0.178 4.502 4.340 -0.026 0.000 0.336 27 R C -1.228 174.991 176.300 -0.135 0.000 0.996 27 R CA -0.672 55.315 56.100 -0.188 0.000 0.847 27 R CB 0.620 30.768 30.300 -0.254 0.000 1.127 27 R HN 0.575 nan 8.270 nan 0.000 0.465 28 D N 3.192 123.722 120.400 0.216 0.000 2.373 28 D HA 0.119 4.743 4.640 -0.026 0.000 0.227 28 D C 1.036 177.475 176.300 0.231 0.000 1.091 28 D CA -0.692 53.529 54.000 0.367 0.000 0.840 28 D CB 0.893 42.036 40.800 0.571 0.000 1.060 28 D HN 0.437 nan 8.370 nan 0.000 0.502 29 I N 1.073 121.774 120.570 0.218 0.000 3.564 29 I HA 0.078 4.233 4.170 -0.026 0.000 0.294 29 I C 1.660 177.924 176.117 0.245 0.000 1.289 29 I CA 0.235 61.677 61.300 0.238 0.000 1.325 29 I CB -0.549 37.635 38.000 0.307 0.000 1.039 29 I HN 0.108 nan 8.210 nan 0.000 0.474 30 S N 2.055 117.881 115.700 0.210 0.000 2.374 30 S HA -0.099 4.355 4.470 -0.026 0.000 0.227 30 S C -0.238 174.441 174.600 0.132 0.000 1.037 30 S CA 2.097 60.389 58.200 0.153 0.000 1.024 30 S CB -1.290 61.986 63.200 0.127 0.000 0.861 30 S HN 0.451 nan 8.310 nan 0.000 0.456 31 P HA 0.031 nan 4.420 nan 0.000 0.223 31 P C 1.393 178.773 177.300 0.133 0.000 1.151 31 P CA 0.516 63.684 63.100 0.114 0.000 0.787 31 P CB -0.109 31.653 31.700 0.103 0.000 0.788 32 V N -0.087 119.937 119.914 0.184 0.000 2.295 32 V HA -0.212 3.893 4.120 -0.026 0.000 0.246 32 V C 2.416 178.673 176.094 0.272 0.000 1.049 32 V CA 1.505 63.953 62.300 0.246 0.000 1.024 32 V CB -1.164 30.860 31.823 0.334 0.000 0.648 32 V HN 0.094 nan 8.190 nan 0.000 0.447 33 L N 0.001 121.346 121.223 0.204 0.000 2.083 33 L HA -0.171 4.153 4.340 -0.026 0.000 0.209 33 L C 2.412 179.264 176.870 -0.031 0.000 1.083 33 L CA 2.015 56.862 54.840 0.011 0.000 0.752 33 L CB -1.069 40.940 42.059 -0.083 0.000 0.899 33 L HN 0.414 nan 8.230 nan 0.000 0.433 34 K N -0.551 119.865 120.400 0.027 0.000 2.228 34 K HA -0.109 4.196 4.320 -0.026 0.000 0.202 34 K C 0.364 176.983 176.600 0.032 0.000 1.051 34 K CA 0.354 56.649 56.287 0.014 0.000 0.960 34 K CB 0.230 32.747 32.500 0.029 0.000 0.743 34 K HN 0.065 nan 8.250 nan 0.000 0.458 35 D N 0.994 121.436 120.400 0.070 0.000 2.396 35 D HA 0.088 4.712 4.640 -0.026 0.000 0.225 35 D C -1.753 174.615 176.300 0.113 0.000 1.121 35 D CA -2.586 51.463 54.000 0.081 0.000 0.853 35 D CB 1.667 42.520 40.800 0.089 0.000 1.043 35 D HN -0.014 nan 8.370 nan 0.000 0.500 36 P HA -0.154 nan 4.420 nan 0.000 0.218 36 P C 0.982 178.378 177.300 0.159 0.000 1.148 36 P CA 0.864 64.037 63.100 0.121 0.000 0.822 36 P CB 0.305 32.049 31.700 0.073 0.000 0.784 37 A N -0.350 122.540 122.820 0.116 0.000 1.970 37 A HA -0.069 4.235 4.320 -0.026 0.000 0.216 37 A C 2.619 180.269 177.584 0.111 0.000 1.170 37 A CA 1.629 53.725 52.037 0.099 0.000 0.645 37 A CB -1.374 17.668 19.000 0.070 0.000 0.816 37 A HN 0.221 nan 8.150 nan 0.000 0.447 38 S N -1.358 114.422 115.700 0.133 0.000 2.355 38 S HA -0.135 4.319 4.470 -0.026 0.000 0.222 38 S C 1.737 176.451 174.600 0.189 0.000 1.031 38 S CA 1.545 59.831 58.200 0.142 0.000 0.993 38 S CB -0.483 62.808 63.200 0.152 0.000 0.859 38 S HN 0.572 nan 8.310 nan 0.000 0.453 39 F N 2.570 122.583 119.950 0.105 0.000 2.102 39 F HA 0.004 4.512 4.527 -0.033 0.000 0.298 39 F C 2.423 178.299 175.800 0.126 0.000 1.105 39 F CA 1.964 60.049 58.000 0.140 0.000 1.239 39 F CB -0.515 38.543 39.000 0.097 0.000 0.991 39 F HN 0.123 nan 8.300 nan 0.000 0.474 40 R N 0.341 120.908 120.500 0.111 0.000 2.091 40 R HA -0.187 4.137 4.340 -0.026 0.000 0.238 40 R C 2.364 178.642 176.300 -0.038 0.000 1.136 40 R CA 1.490 57.602 56.100 0.019 0.000 0.959 40 R CB -0.704 29.650 30.300 0.091 0.000 0.856 40 R HN 0.381 nan 8.270 nan 0.000 0.437 41 A N 0.710 123.532 122.820 0.003 0.000 1.883 41 A HA -0.150 4.154 4.320 -0.026 0.000 0.217 41 A C 2.401 179.967 177.584 -0.030 0.000 1.186 41 A CA 1.856 53.893 52.037 -0.001 0.000 0.624 41 A CB -1.001 18.014 19.000 0.025 0.000 0.822 41 A HN 0.565 nan 8.150 nan 0.000 0.444 42 A N 0.022 122.812 122.820 -0.050 0.000 1.883 42 A HA -0.124 4.180 4.320 -0.026 0.000 0.217 42 A C 2.036 179.553 177.584 -0.112 0.000 1.186 42 A CA 1.801 53.793 52.037 -0.076 0.000 0.624 42 A CB -0.567 18.404 19.000 -0.050 0.000 0.822 42 A HN 0.435 nan 8.150 nan 0.000 0.444 43 I N -0.118 120.328 120.570 -0.208 0.000 2.286 43 I HA -0.175 3.979 4.170 -0.026 0.000 0.248 43 I C 2.680 178.754 176.117 -0.071 0.000 1.115 43 I CA 1.509 62.712 61.300 -0.162 0.000 1.392 43 I CB -2.017 35.826 38.000 -0.262 0.000 1.065 43 I HN 0.369 nan 8.210 nan 0.000 0.418 44 G N 1.180 109.943 108.800 -0.061 0.000 2.421 44 G HA2 -0.182 3.762 3.960 -0.026 0.000 0.216 44 G HA3 -0.182 3.762 3.960 -0.026 0.000 0.216 44 G C 1.849 176.744 174.900 -0.008 0.000 1.171 44 G CA 0.394 45.479 45.100 -0.025 0.000 0.775 44 G HN 0.306 nan 8.290 nan 0.000 0.543 45 L N -0.143 121.081 121.223 0.001 0.000 2.046 45 L HA 0.011 4.335 4.340 -0.026 0.000 0.208 45 L C 2.903 179.807 176.870 0.057 0.000 1.077 45 L CA 0.500 55.360 54.840 0.033 0.000 0.747 45 L CB -0.367 41.719 42.059 0.046 0.000 0.896 45 L HN 0.172 nan 8.230 nan 0.000 0.432 46 L N -0.545 120.706 121.223 0.047 0.000 2.046 46 L HA -0.195 4.129 4.340 -0.026 0.000 0.208 46 L C 2.863 179.754 176.870 0.035 0.000 1.077 46 L CA 1.226 56.109 54.840 0.071 0.000 0.747 46 L CB -0.688 41.398 42.059 0.045 0.000 0.896 46 L HN 0.240 nan 8.230 nan 0.000 0.432 47 A N -0.239 122.586 122.820 0.009 0.000 1.902 47 A HA -0.234 4.070 4.320 -0.026 0.000 0.217 47 A C 2.424 179.989 177.584 -0.032 0.000 1.181 47 A CA 1.671 53.703 52.037 -0.007 0.000 0.623 47 A CB -0.533 18.462 19.000 -0.008 0.000 0.818 47 A HN 0.308 nan 8.150 nan 0.000 0.443 48 R N -1.521 118.962 120.500 -0.028 0.000 2.075 48 R HA -0.194 4.131 4.340 -0.026 0.000 0.232 48 R C 2.223 178.465 176.300 -0.098 0.000 1.126 48 R CA 1.815 57.886 56.100 -0.049 0.000 0.963 48 R CB -0.446 29.837 30.300 -0.027 0.000 0.858 48 R HN 0.767 nan 8.270 nan 0.000 0.435 49 H N 0.458 119.396 119.070 -0.220 0.000 2.289 49 H HA -0.124 4.418 4.556 -0.024 0.000 0.296 49 H C 1.882 177.021 175.328 -0.315 0.000 1.091 49 H CA 2.225 58.032 56.048 -0.401 0.000 1.274 49 H CB -0.313 28.950 29.762 -0.832 0.000 1.364 49 H HN 0.152 nan 8.280 nan 0.000 0.490 50 L N 0.007 121.053 121.223 -0.295 0.000 2.056 50 L HA -0.146 4.178 4.340 -0.026 0.000 0.207 50 L C 2.562 179.342 176.870 -0.150 0.000 1.078 50 L CA 1.554 56.273 54.840 -0.201 0.000 0.749 50 L CB -0.339 41.712 42.059 -0.013 0.000 0.901 50 L HN 0.303 nan 8.230 nan 0.000 0.433 51 K N 0.068 120.390 120.400 -0.130 0.000 2.097 51 K HA -0.100 4.204 4.320 -0.026 0.000 0.205 51 K C 2.217 178.726 176.600 -0.152 0.000 1.050 51 K CA 1.264 57.489 56.287 -0.102 0.000 0.938 51 K CB -0.209 32.245 32.500 -0.076 0.000 0.718 51 K HN 0.261 nan 8.250 nan 0.000 0.442 52 A N 0.939 123.630 122.820 -0.214 0.000 1.930 52 A HA -0.113 4.191 4.320 -0.026 0.000 0.217 52 A C 2.125 179.528 177.584 -0.302 0.000 1.175 52 A CA 1.773 53.676 52.037 -0.224 0.000 0.627 52 A CB -0.610 18.264 19.000 -0.211 0.000 0.815 52 A HN 0.216 nan 8.150 nan 0.000 0.443 53 T N -1.447 112.819 114.554 -0.481 0.000 2.937 53 T HA 0.021 4.355 4.350 -0.026 0.000 0.260 53 T C 1.405 175.687 174.700 -0.695 0.000 1.051 53 T CA 1.213 62.918 62.100 -0.658 0.000 1.141 53 T CB -0.186 68.080 68.868 -1.004 0.000 0.879 53 T HN 0.644 nan 8.240 nan 0.000 0.459 54 H N -0.560 118.397 119.070 -0.189 0.000 2.986 54 H HA 0.366 4.906 4.556 -0.027 0.000 0.267 54 H C 1.864 177.133 175.328 -0.098 0.000 1.072 54 H CA 0.322 56.296 56.048 -0.124 0.000 1.202 54 H CB 0.239 29.933 29.762 -0.113 0.000 1.535 54 H HN 0.435 nan 8.280 nan 0.000 0.522 55 G N 1.269 110.052 108.800 -0.029 0.000 2.685 55 G HA2 -0.416 3.528 3.960 -0.026 0.000 0.329 55 G HA3 -0.416 3.528 3.960 -0.026 0.000 0.329 55 G C 1.408 176.298 174.900 -0.017 0.000 1.271 55 G CA 0.692 45.771 45.100 -0.034 0.000 1.003 55 G HN 0.529 nan 8.290 nan 0.000 0.549 56 G N -0.660 108.128 108.800 -0.020 0.000 3.088 56 G HA2 0.293 4.237 3.960 -0.026 0.000 0.212 56 G HA3 0.293 4.237 3.960 -0.026 0.000 0.212 56 G C 1.532 176.416 174.900 -0.027 0.000 1.173 56 G CA 1.122 46.205 45.100 -0.028 0.000 0.779 56 G HN 0.572 nan 8.290 nan 0.000 0.540 57 R N 0.113 120.609 120.500 -0.007 0.000 2.120 57 R HA 0.083 4.407 4.340 -0.026 0.000 0.234 57 R C 0.989 177.259 176.300 -0.051 0.000 1.123 57 R CA 0.276 56.368 56.100 -0.014 0.000 0.975 57 R CB -0.300 30.012 30.300 0.020 0.000 0.866 57 R HN 0.371 nan 8.270 nan 0.000 0.446 58 I N 1.412 121.943 120.570 -0.066 0.000 2.533 58 I HA -0.071 4.083 4.170 -0.026 0.000 0.284 58 I C 0.544 176.588 176.117 -0.121 0.000 1.109 58 I CA 0.239 61.480 61.300 -0.098 0.000 1.412 58 I CB 0.962 38.906 38.000 -0.094 0.000 1.396 58 I HN 0.096 nan 8.210 nan 0.000 0.543 59 D N 4.797 125.117 120.400 -0.133 0.000 2.338 59 D HA 0.073 4.697 4.640 -0.026 0.000 0.224 59 D C -0.341 175.595 176.300 -0.607 0.000 0.967 59 D CA 1.267 55.091 54.000 -0.294 0.000 0.896 59 D CB 0.408 41.117 40.800 -0.152 0.000 1.028 59 D HN 0.383 nan 8.370 nan 0.000 0.493 60 Y N -0.247 120.043 120.300 -0.017 0.000 2.562 60 Y HA 0.333 4.866 4.550 -0.027 0.000 0.345 60 Y C -0.178 175.720 175.900 -0.004 0.000 1.045 60 Y CA -1.154 56.942 58.100 -0.006 0.000 1.028 60 Y CB 1.903 40.362 38.460 -0.001 0.000 1.297 60 Y HN -0.296 nan 8.280 nan 0.000 0.463 61 I N 2.213 122.890 120.570 0.178 0.000 2.440 61 I HA 0.508 4.662 4.170 -0.026 0.000 0.294 61 I C 0.091 176.291 176.117 0.139 0.000 0.995 61 I CA -0.642 60.735 61.300 0.128 0.000 1.306 61 I CB 1.031 39.096 38.000 0.109 0.000 1.407 61 I HN 0.720 nan 8.210 nan 0.000 0.501 62 A N 5.056 127.946 122.820 0.117 0.000 2.273 62 A HA 0.725 5.029 4.320 -0.026 0.000 0.315 62 A C 0.240 177.912 177.584 0.147 0.000 1.256 62 A CA -0.463 51.641 52.037 0.111 0.000 0.851 62 A CB 0.780 19.833 19.000 0.089 0.000 1.172 62 A HN 0.846 nan 8.150 nan 0.000 0.508 63 G N 1.763 110.674 108.800 0.186 0.000 2.348 63 G HA2 0.541 4.485 3.960 -0.026 0.000 0.312 63 G HA3 0.541 4.485 3.960 -0.026 0.000 0.312 63 G C -0.392 174.734 174.900 0.377 0.000 1.126 63 G CA -0.582 44.693 45.100 0.292 0.000 0.865 63 G HN 0.690 nan 8.290 nan 0.000 0.474 64 L N 2.097 123.485 121.223 0.275 0.000 2.305 64 L HA 0.211 4.535 4.340 -0.026 0.000 0.281 64 L C 0.082 176.879 176.870 -0.121 0.000 1.085 64 L CA -0.943 53.979 54.840 0.138 0.000 0.813 64 L CB 1.387 43.489 42.059 0.072 0.000 1.157 64 L HN 0.431 nan 8.230 nan 0.000 0.436 65 D N 1.506 121.697 120.400 -0.349 0.000 2.425 65 D HA -0.004 4.620 4.640 -0.026 0.000 0.247 65 D C 0.851 176.905 176.300 -0.410 0.000 1.147 65 D CA 0.179 53.642 54.000 -0.894 0.000 0.879 65 D CB 1.322 41.856 40.800 -0.444 0.000 1.179 65 D HN 0.600 nan 8.370 nan 0.000 0.456 66 S N 3.546 119.023 115.700 -0.373 0.000 2.524 66 S HA 0.094 4.548 4.470 -0.026 0.000 0.222 66 S C 1.589 176.031 174.600 -0.263 0.000 1.040 66 S CA -0.322 57.536 58.200 -0.569 0.000 0.915 66 S CB 0.197 63.231 63.200 -0.278 0.000 0.831 66 S HN 0.453 nan 8.310 nan 0.000 0.492 67 R N 0.982 121.448 120.500 -0.056 0.000 2.189 67 R HA 0.125 4.450 4.340 -0.026 0.000 0.218 67 R C 2.357 178.805 176.300 0.246 0.000 1.074 67 R CA 0.986 57.152 56.100 0.111 0.000 0.991 67 R CB -0.597 29.805 30.300 0.170 0.000 0.883 67 R HN 0.578 nan 8.270 nan 0.000 0.457 68 G N 0.264 109.185 108.800 0.202 0.000 2.471 68 G HA2 -0.196 3.748 3.960 -0.026 0.000 0.219 68 G HA3 -0.196 3.748 3.960 -0.026 0.000 0.219 68 G C 0.955 176.122 174.900 0.444 0.000 1.125 68 G CA 0.136 45.439 45.100 0.339 0.000 0.775 68 G HN 0.147 nan 8.290 nan 0.000 0.548 69 F N 0.827 120.861 119.950 0.141 0.000 2.250 69 F HA 0.078 4.589 4.527 -0.027 0.000 0.301 69 F C 2.437 178.265 175.800 0.048 0.000 1.077 69 F CA 0.003 58.056 58.000 0.089 0.000 1.348 69 F CB -0.627 38.406 39.000 0.056 0.000 1.040 69 F HN 0.106 nan 8.300 nan 0.000 0.509 70 L N -2.273 119.059 121.223 0.182 0.000 2.291 70 L HA -0.145 4.179 4.340 -0.026 0.000 0.214 70 L C 1.824 178.554 176.870 -0.233 0.000 1.120 70 L CA 0.965 55.727 54.840 -0.129 0.000 0.799 70 L CB -0.420 41.406 42.059 -0.388 0.000 0.925 70 L HN 0.009 nan 8.230 nan 0.000 0.446 71 F N -1.859 118.261 119.950 0.283 0.000 2.680 71 F HA 0.231 4.738 4.527 -0.032 0.000 0.290 71 F C 2.349 178.259 175.800 0.183 0.000 1.114 71 F CA 0.392 58.545 58.000 0.256 0.000 1.333 71 F CB -0.702 38.405 39.000 0.178 0.000 1.091 71 F HN -0.112 nan 8.300 nan 0.000 0.606 72 G N 1.757 110.759 108.800 0.336 0.000 2.433 72 G HA2 -0.180 3.765 3.960 -0.026 0.000 0.216 72 G HA3 -0.180 3.765 3.960 -0.026 0.000 0.216 72 G C -0.775 174.223 174.900 0.164 0.000 1.186 72 G CA 0.962 46.201 45.100 0.231 0.000 0.779 72 G HN 0.190 nan 8.290 nan 0.000 0.543 73 P HA -0.029 nan 4.420 nan 0.000 0.215 73 P C 2.264 179.632 177.300 0.114 0.000 1.153 73 P CA 1.637 64.792 63.100 0.092 0.000 0.853 73 P CB -0.090 31.641 31.700 0.051 0.000 0.788 74 S N -0.468 115.332 115.700 0.166 0.000 2.368 74 S HA -0.143 4.311 4.470 -0.026 0.000 0.225 74 S C 1.778 176.447 174.600 0.115 0.000 1.030 74 S CA 1.027 59.333 58.200 0.178 0.000 0.999 74 S CB -1.198 62.195 63.200 0.322 0.000 0.844 74 S HN 0.055 nan 8.310 nan 0.000 0.459 75 L N 1.969 123.265 121.223 0.122 0.000 2.046 75 L HA -0.011 4.313 4.340 -0.026 0.000 0.208 75 L C 2.339 179.248 176.870 0.065 0.000 1.077 75 L CA 1.946 56.836 54.840 0.084 0.000 0.747 75 L CB -1.193 40.931 42.059 0.108 0.000 0.896 75 L HN 0.241 nan 8.230 nan 0.000 0.432 76 A N -1.268 121.599 122.820 0.078 0.000 1.877 76 A HA -0.228 4.076 4.320 -0.026 0.000 0.216 76 A C 2.177 179.786 177.584 0.041 0.000 1.186 76 A CA 1.613 53.686 52.037 0.059 0.000 0.620 76 A CB -0.621 18.426 19.000 0.078 0.000 0.822 76 A HN 0.589 nan 8.150 nan 0.000 0.443 77 Q N -0.710 119.120 119.800 0.051 0.000 2.077 77 Q HA -0.245 4.079 4.340 -0.026 0.000 0.206 77 Q C 2.012 178.030 176.000 0.030 0.000 0.989 77 Q CA 2.012 57.840 55.803 0.041 0.000 0.853 77 Q CB -0.395 28.374 28.738 0.053 0.000 0.907 77 Q HN 0.790 nan 8.270 nan 0.000 0.418 78 E N 0.633 120.853 120.200 0.032 0.000 2.160 78 E HA -0.124 4.210 4.350 -0.026 0.000 0.195 78 E C 1.646 178.249 176.600 0.005 0.000 0.991 78 E CA 0.890 57.301 56.400 0.018 0.000 0.810 78 E CB -0.173 29.536 29.700 0.015 0.000 0.742 78 E HN 0.325 nan 8.360 nan 0.000 0.466 79 L N -1.131 120.094 121.223 0.003 0.000 2.592 79 L HA 0.273 4.598 4.340 -0.026 0.000 0.227 79 L C 1.334 178.190 176.870 -0.023 0.000 1.127 79 L CA 0.248 55.080 54.840 -0.013 0.000 0.884 79 L CB -0.079 41.971 42.059 -0.015 0.000 1.065 79 L HN 0.352 nan 8.230 nan 0.000 0.457 80 G N 0.929 109.721 108.800 -0.014 0.000 2.198 80 G HA2 -0.272 3.673 3.960 -0.026 0.000 0.260 80 G HA3 -0.272 3.673 3.960 -0.026 0.000 0.260 80 G C -0.017 174.860 174.900 -0.038 0.000 1.025 80 G CA 0.253 45.341 45.100 -0.020 0.000 0.769 80 G HN 0.274 nan 8.290 nan 0.000 0.507 81 L N -0.775 120.427 121.223 -0.035 0.000 2.303 81 L HA 0.821 5.145 4.340 -0.026 0.000 0.266 81 L C 1.217 178.092 176.870 0.008 0.000 1.011 81 L CA -0.846 53.951 54.840 -0.071 0.000 0.818 81 L CB 1.614 43.615 42.059 -0.097 0.000 1.326 81 L HN 0.180 nan 8.230 nan 0.000 0.435 82 G N -0.765 108.068 108.800 0.056 0.000 2.580 82 G HA2 0.381 4.325 3.960 -0.026 0.000 0.278 82 G HA3 0.381 4.325 3.960 -0.026 0.000 0.278 82 G C -1.210 173.850 174.900 0.267 0.000 1.212 82 G CA -0.224 45.004 45.100 0.213 0.000 0.939 82 G HN 0.610 nan 8.290 nan 0.000 0.513 83 C N 0.950 120.357 119.300 0.179 0.000 2.396 83 C HA 0.699 5.144 4.460 -0.026 0.000 0.321 83 C C 0.187 175.197 174.990 0.033 0.000 1.233 83 C CA -0.513 58.574 59.018 0.115 0.000 1.440 83 C CB -0.010 27.767 27.740 0.062 0.000 2.110 83 C HN 0.823 nan 8.230 nan 0.000 0.473 84 V N 5.021 124.942 119.914 0.010 0.000 2.966 84 V HA 0.742 4.846 4.120 -0.026 0.000 0.317 84 V C -0.676 175.411 176.094 -0.012 0.000 1.070 84 V CA -0.722 61.543 62.300 -0.058 0.000 1.008 84 V CB 1.642 33.386 31.823 -0.131 0.000 1.070 84 V HN 0.808 nan 8.190 nan 0.000 0.457 85 L N 2.695 123.908 121.223 -0.017 0.000 2.341 85 L HA 0.618 4.942 4.340 -0.026 0.000 0.278 85 L C -0.761 176.184 176.870 0.126 0.000 1.005 85 L CA -0.441 54.425 54.840 0.042 0.000 0.818 85 L CB 1.969 43.986 42.059 -0.069 0.000 1.259 85 L HN 0.563 nan 8.230 nan 0.000 0.418 86 I N 3.660 124.369 120.570 0.231 0.000 2.382 86 I HA 0.424 4.578 4.170 -0.026 0.000 0.286 86 I C -0.198 176.065 176.117 0.243 0.000 1.002 86 I CA -0.465 60.948 61.300 0.188 0.000 1.135 86 I CB 1.271 39.349 38.000 0.131 0.000 1.288 86 I HN 0.549 nan 8.210 nan 0.000 0.448 87 R N 4.929 125.550 120.500 0.203 0.000 2.787 87 R HA 0.521 4.845 4.340 -0.026 0.000 0.271 87 R C -0.522 175.855 176.300 0.129 0.000 0.993 87 R CA -1.197 55.016 56.100 0.189 0.000 0.993 87 R CB 1.974 32.397 30.300 0.205 0.000 1.155 87 R HN 0.459 nan 8.270 nan 0.000 0.486 88 K N 1.903 122.359 120.400 0.093 0.000 2.485 88 K HA -0.014 4.290 4.320 -0.026 0.000 0.277 88 K C 0.508 177.150 176.600 0.071 0.000 0.990 88 K CA 0.236 56.575 56.287 0.087 0.000 0.994 88 K CB 0.581 33.111 32.500 0.050 0.000 0.906 88 K HN 0.321 nan 8.250 nan 0.000 0.488 89 R N 0.707 121.242 120.500 0.058 0.000 2.623 89 R HA -0.027 4.297 4.340 -0.026 0.000 0.271 89 R C 0.810 177.086 176.300 -0.040 0.000 1.043 89 R CA 1.427 57.528 56.100 0.000 0.000 1.083 89 R CB 0.123 30.371 30.300 -0.086 0.000 0.974 89 R HN 0.936 nan 8.270 nan 0.000 0.436 90 G N 1.421 110.191 108.800 -0.050 0.000 2.194 90 G HA2 -0.255 3.689 3.960 -0.026 0.000 0.236 90 G HA3 -0.255 3.689 3.960 -0.026 0.000 0.236 90 G C 0.660 175.554 174.900 -0.010 0.000 0.987 90 G CA 0.264 45.335 45.100 -0.049 0.000 0.635 90 G HN 0.527 nan 8.290 nan 0.000 0.520 91 K N -0.743 119.668 120.400 0.018 0.000 2.354 91 K HA 0.552 4.856 4.320 -0.026 0.000 0.194 91 K C 0.921 177.545 176.600 0.041 0.000 1.038 91 K CA 0.436 56.745 56.287 0.037 0.000 1.052 91 K CB 0.538 33.077 32.500 0.065 0.000 0.861 91 K HN 0.493 nan 8.250 nan 0.000 0.535 92 L N 2.515 123.762 121.223 0.040 0.000 2.317 92 L HA 0.460 4.784 4.340 -0.026 0.000 0.281 92 L C -2.253 174.632 176.870 0.024 0.000 1.024 92 L CA -2.236 52.627 54.840 0.037 0.000 0.810 92 L CB 1.760 43.849 42.059 0.050 0.000 1.240 92 L HN 0.097 nan 8.230 nan 0.000 0.427 93 P HA 0.518 nan 4.420 nan 0.000 0.280 93 P C -0.071 177.238 177.300 0.014 0.000 1.272 93 P CA 0.020 63.127 63.100 0.012 0.000 0.819 93 P CB 1.501 33.205 31.700 0.008 0.000 1.122 94 G N 0.375 109.182 108.800 0.013 0.000 2.760 94 G HA2 -0.101 3.843 3.960 -0.026 0.000 0.246 94 G HA3 -0.101 3.843 3.960 -0.026 0.000 0.246 94 G C -2.854 172.059 174.900 0.022 0.000 1.359 94 G CA -0.878 44.230 45.100 0.014 0.000 0.861 94 G HN 0.573 nan 8.290 nan 0.000 0.541 95 P HA 0.431 nan 4.420 nan 0.000 0.268 95 P C 0.339 177.666 177.300 0.045 0.000 1.204 95 P CA 0.875 63.996 63.100 0.035 0.000 0.768 95 P CB 0.926 32.643 31.700 0.028 0.000 0.842 96 T N 0.242 114.837 114.554 0.068 0.000 2.883 96 T HA 0.708 5.042 4.350 -0.026 0.000 0.296 96 T C -0.822 173.954 174.700 0.128 0.000 1.117 96 T CA -0.943 61.212 62.100 0.091 0.000 1.006 96 T CB 0.870 69.799 68.868 0.102 0.000 1.191 96 T HN 0.095 nan 8.240 nan 0.000 0.508 97 L N 1.929 123.232 121.223 0.132 0.000 2.346 97 L HA 0.760 5.084 4.340 -0.026 0.000 0.274 97 L C -0.547 176.463 176.870 0.233 0.000 1.007 97 L CA -1.016 53.906 54.840 0.137 0.000 0.818 97 L CB 1.768 43.861 42.059 0.057 0.000 1.284 97 L HN 0.779 nan 8.230 nan 0.000 0.424 98 W N 2.093 123.413 121.300 0.033 0.000 2.962 98 W HA 0.882 5.525 4.660 -0.027 0.000 0.341 98 W C -1.734 174.816 176.519 0.052 0.000 1.155 98 W CA -1.416 55.956 57.345 0.045 0.000 1.165 98 W CB 1.807 31.294 29.460 0.045 0.000 1.435 98 W HN 0.566 nan 8.180 nan 0.000 0.546 99 A N 2.035 124.951 122.820 0.160 0.000 2.408 99 A HA 0.509 4.813 4.320 -0.026 0.000 0.295 99 A C -1.100 176.626 177.584 0.236 0.000 1.040 99 A CA -0.465 51.554 52.037 -0.030 0.000 0.707 99 A CB 1.640 20.648 19.000 0.014 0.000 1.235 99 A HN 0.603 nan 8.150 nan 0.000 0.418 100 S N 0.958 116.719 115.700 0.102 0.000 2.586 100 S HA 0.803 5.257 4.470 -0.026 0.000 0.274 100 S C -0.649 174.108 174.600 0.263 0.000 1.281 100 S CA -0.043 58.315 58.200 0.264 0.000 1.035 100 S CB 0.327 63.653 63.200 0.210 0.000 0.962 100 S HN 1.385 nan 8.310 nan 0.000 0.512 101 Y N 0.053 120.397 120.300 0.074 0.000 2.689 101 Y HA 0.666 5.199 4.550 -0.027 0.000 0.333 101 Y C -0.640 175.279 175.900 0.032 0.000 1.208 101 Y CA -1.265 56.855 58.100 0.034 0.000 1.055 101 Y CB 0.731 39.205 38.460 0.024 0.000 1.304 101 Y HN 0.421 nan 8.280 nan 0.000 0.455 102 S N 2.479 118.196 115.700 0.027 0.000 2.457 102 S HA 0.660 5.115 4.470 -0.026 0.000 0.289 102 S C -1.354 173.217 174.600 -0.049 0.000 1.163 102 S CA -0.600 57.562 58.200 -0.064 0.000 1.078 102 S CB 0.267 63.461 63.200 -0.010 0.000 0.987 102 S HN 0.766 nan 8.310 nan 0.000 0.482 103 L N 4.957 126.098 121.223 -0.137 0.000 2.441 103 L HA 0.392 4.716 4.340 -0.026 0.000 0.270 103 L C 0.411 177.242 176.870 -0.064 0.000 0.973 103 L CA -0.148 54.649 54.840 -0.072 0.000 0.842 103 L CB 0.911 42.883 42.059 -0.145 0.000 1.239 103 L HN 1.085 nan 8.230 nan 0.000 0.406 104 E N 3.061 123.218 120.200 -0.072 0.000 3.365 104 E HA -0.387 3.947 4.350 -0.026 0.000 0.433 104 E C -0.191 176.251 176.600 -0.263 0.000 1.581 104 E CA 2.556 58.870 56.400 -0.143 0.000 1.316 104 E CB -0.706 29.005 29.700 0.019 0.000 1.452 104 E HN 0.738 nan 8.360 nan 0.000 0.452 105 Y N 0.457 120.737 120.300 -0.033 0.000 2.458 105 Y HA 0.366 4.900 4.550 -0.028 0.000 0.256 105 Y C 1.059 176.937 175.900 -0.036 0.000 1.159 105 Y CA 0.447 58.528 58.100 -0.031 0.000 1.261 105 Y CB 1.501 39.943 38.460 -0.030 0.000 1.119 105 Y HN 0.321 nan 8.280 nan 0.000 0.524 106 G N -0.816 108.015 108.800 0.051 0.000 3.222 106 G HA2 0.490 4.434 3.960 -0.026 0.000 0.263 106 G HA3 0.490 4.434 3.960 -0.026 0.000 0.263 106 G C -1.182 173.681 174.900 -0.062 0.000 1.312 106 G CA -0.811 44.292 45.100 0.006 0.000 0.934 106 G HN -0.312 nan 8.290 nan 0.000 0.577 107 K N -0.028 120.327 120.400 -0.076 0.000 2.207 107 K HA 0.790 5.094 4.320 -0.026 0.000 0.255 107 K C -0.282 176.200 176.600 -0.197 0.000 0.941 107 K CA -0.474 55.732 56.287 -0.135 0.000 0.825 107 K CB 1.749 34.219 32.500 -0.050 0.000 1.119 107 K HN 0.706 nan 8.250 nan 0.000 0.430 108 A N 2.236 124.805 122.820 -0.418 0.000 2.387 108 A HA 0.756 5.060 4.320 -0.026 0.000 0.298 108 A C -1.190 176.280 177.584 -0.190 0.000 1.165 108 A CA -0.631 51.195 52.037 -0.351 0.000 0.814 108 A CB 1.079 19.833 19.000 -0.410 0.000 1.357 108 A HN 0.643 nan 8.150 nan 0.000 0.443 109 E N -0.074 120.171 120.200 0.075 0.000 2.256 109 E HA 0.591 4.925 4.350 -0.026 0.000 0.268 109 E C -1.369 175.433 176.600 0.337 0.000 0.877 109 E CA -0.250 56.340 56.400 0.316 0.000 0.757 109 E CB 2.211 32.052 29.700 0.234 0.000 1.183 109 E HN 0.522 nan 8.360 nan 0.000 0.418 110 L N 2.279 123.747 121.223 0.409 0.000 2.334 110 L HA 0.609 4.933 4.340 -0.026 0.000 0.270 110 L C 0.036 177.068 176.870 0.270 0.000 1.018 110 L CA -0.707 54.297 54.840 0.274 0.000 0.811 110 L CB 1.524 43.696 42.059 0.187 0.000 1.271 110 L HN 0.674 nan 8.230 nan 0.000 0.443 111 E N 1.348 121.668 120.200 0.200 0.000 2.429 111 E HA 0.684 5.018 4.350 -0.026 0.000 0.276 111 E C -1.513 175.169 176.600 0.137 0.000 0.953 111 E CA -0.811 55.706 56.400 0.197 0.000 0.787 111 E CB 3.184 32.993 29.700 0.182 0.000 1.307 111 E HN 0.515 nan 8.360 nan 0.000 0.458 112 I N 0.431 121.070 120.570 0.116 0.000 2.894 112 I HA 0.215 4.369 4.170 -0.026 0.000 0.302 112 I C -1.069 175.086 176.117 0.064 0.000 1.188 112 I CA -0.795 60.553 61.300 0.079 0.000 1.014 112 I CB 2.378 40.413 38.000 0.059 0.000 1.242 112 I HN 0.627 nan 8.210 nan 0.000 0.430 113 Q N 4.826 124.650 119.800 0.039 0.000 2.337 113 Q HA 0.127 4.451 4.340 -0.026 0.000 0.270 113 Q C 0.536 176.545 176.000 0.014 0.000 1.002 113 Q CA 0.051 55.869 55.803 0.024 0.000 0.888 113 Q CB 1.168 29.909 28.738 0.006 0.000 1.222 113 Q HN 0.488 nan 8.270 nan 0.000 0.400 114 K N 1.439 121.850 120.400 0.019 0.000 2.152 114 K HA -0.183 4.121 4.320 -0.026 0.000 0.206 114 K C 0.770 177.368 176.600 -0.004 0.000 1.048 114 K CA 1.583 57.878 56.287 0.012 0.000 0.933 114 K CB 0.134 32.645 32.500 0.019 0.000 0.721 114 K HN 0.656 nan 8.250 nan 0.000 0.447 115 D N -0.518 119.874 120.400 -0.012 0.000 2.325 115 D HA 0.041 4.665 4.640 -0.026 0.000 0.225 115 D C 1.248 177.513 176.300 -0.058 0.000 1.096 115 D CA 0.229 54.212 54.000 -0.027 0.000 0.844 115 D CB 0.135 40.923 40.800 -0.021 0.000 0.925 115 D HN 0.040 nan 8.370 nan 0.000 0.513 116 A N 0.274 123.056 122.820 -0.063 0.000 1.940 116 A HA 0.095 4.399 4.320 -0.026 0.000 0.219 116 A C 0.984 178.458 177.584 -0.183 0.000 1.176 116 A CA 0.787 52.755 52.037 -0.116 0.000 0.631 116 A CB -0.219 18.731 19.000 -0.082 0.000 0.814 116 A HN 0.356 nan 8.150 nan 0.000 0.446 117 L N -0.824 120.332 121.223 -0.112 0.000 2.409 117 L HA 0.386 4.710 4.340 -0.026 0.000 0.262 117 L C -0.938 175.914 176.870 -0.030 0.000 0.992 117 L CA -0.834 53.952 54.840 -0.091 0.000 0.817 117 L CB 2.306 44.334 42.059 -0.051 0.000 1.350 117 L HN 0.268 nan 8.230 nan 0.000 0.411 118 E N 1.843 122.043 120.200 0.001 0.000 2.250 118 E HA 0.374 4.708 4.350 -0.026 0.000 0.269 118 E C -2.472 174.141 176.600 0.022 0.000 1.018 118 E CA -2.016 54.392 56.400 0.014 0.000 0.873 118 E CB 0.542 30.257 29.700 0.025 0.000 1.134 118 E HN 0.264 nan 8.360 nan 0.000 0.403 119 P HA -0.040 nan 4.420 nan 0.000 0.262 119 P C 0.588 177.900 177.300 0.021 0.000 1.182 119 P CA 1.069 64.179 63.100 0.016 0.000 0.761 119 P CB 0.385 32.092 31.700 0.012 0.000 0.795 120 G N 1.639 110.451 108.800 0.021 0.000 2.234 120 G HA2 -0.227 3.717 3.960 -0.026 0.000 0.235 120 G HA3 -0.227 3.717 3.960 -0.026 0.000 0.235 120 G C 0.128 175.045 174.900 0.030 0.000 0.997 120 G CA -0.403 44.711 45.100 0.022 0.000 0.623 120 G HN 0.569 nan 8.290 nan 0.000 0.514 121 Q N 0.573 120.401 119.800 0.047 0.000 2.352 121 Q HA 0.531 4.855 4.340 -0.026 0.000 0.260 121 Q C 0.313 176.349 176.000 0.060 0.000 0.976 121 Q CA 0.143 55.991 55.803 0.076 0.000 0.881 121 Q CB 0.641 29.465 28.738 0.142 0.000 1.235 121 Q HN 0.411 nan 8.270 nan 0.000 0.419 122 R N 1.216 121.746 120.500 0.051 0.000 2.437 122 R HA 0.568 4.892 4.340 -0.026 0.000 0.310 122 R C -1.098 175.212 176.300 0.017 0.000 0.955 122 R CA -0.538 55.567 56.100 0.008 0.000 0.851 122 R CB 1.537 31.820 30.300 -0.028 0.000 1.161 122 R HN 0.312 nan 8.270 nan 0.000 0.446 123 V N 2.890 122.805 119.914 0.002 0.000 2.823 123 V HA 0.468 4.572 4.120 -0.026 0.000 0.312 123 V C -0.490 175.583 176.094 -0.034 0.000 1.072 123 V CA -0.899 61.414 62.300 0.022 0.000 0.937 123 V CB 2.582 34.441 31.823 0.060 0.000 1.013 123 V HN 0.415 nan 8.190 nan 0.000 0.430 124 V N 3.480 123.385 119.914 -0.015 0.000 2.487 124 V HA 0.469 4.573 4.120 -0.026 0.000 0.298 124 V C -0.307 175.816 176.094 0.050 0.000 1.028 124 V CA -0.615 61.677 62.300 -0.013 0.000 0.860 124 V CB 2.018 33.816 31.823 -0.040 0.000 0.991 124 V HN 0.618 nan 8.190 nan 0.000 0.427 125 V N 5.538 125.492 119.914 0.066 0.000 2.465 125 V HA 0.485 4.589 4.120 -0.026 0.000 0.279 125 V C -0.046 176.116 176.094 0.112 0.000 1.045 125 V CA -0.419 61.936 62.300 0.092 0.000 0.938 125 V CB 1.745 33.619 31.823 0.085 0.000 0.986 125 V HN 0.591 nan 8.190 nan 0.000 0.467 126 V N 4.251 124.243 119.914 0.130 0.000 2.540 126 V HA 0.699 4.803 4.120 -0.026 0.000 0.302 126 V C -1.049 175.141 176.094 0.159 0.000 1.035 126 V CA -0.127 62.258 62.300 0.140 0.000 0.873 126 V CB 2.022 33.936 31.823 0.153 0.000 0.992 126 V HN 1.033 nan 8.190 nan 0.000 0.428 127 D N 2.489 122.969 120.400 0.133 0.000 2.592 127 D HA 0.334 4.958 4.640 -0.026 0.000 0.263 127 D C 0.386 176.731 176.300 0.076 0.000 1.132 127 D CA 0.011 54.091 54.000 0.132 0.000 0.996 127 D CB 2.325 43.184 40.800 0.099 0.000 1.442 127 D HN 0.635 nan 8.370 nan 0.000 0.486 128 D N 0.259 120.721 120.400 0.103 0.000 2.144 128 D HA -0.063 4.561 4.640 -0.026 0.000 0.200 128 D C 0.624 176.911 176.300 -0.022 0.000 0.978 128 D CA 0.711 54.717 54.000 0.010 0.000 0.833 128 D CB 0.368 41.277 40.800 0.182 0.000 0.961 128 D HN 0.166 nan 8.370 nan 0.000 0.470 129 L N -0.396 120.838 121.223 0.018 0.000 2.506 129 L HA 0.537 4.861 4.340 -0.026 0.000 0.257 129 L C -2.188 174.686 176.870 0.007 0.000 0.964 129 L CA -1.457 53.387 54.840 0.007 0.000 0.836 129 L CB 1.516 43.551 42.059 -0.039 0.000 1.384 129 L HN 0.016 nan 8.230 nan 0.000 0.410 130 L N 3.996 125.216 121.223 -0.004 0.000 2.287 130 L HA 0.863 5.187 4.340 -0.026 0.000 0.287 130 L C 0.128 176.928 176.870 -0.117 0.000 1.022 130 L CA 0.655 55.430 54.840 -0.107 0.000 0.814 130 L CB 1.220 43.077 42.059 -0.337 0.000 1.217 130 L HN 0.948 nan 8.230 nan 0.000 0.420 131 A N 2.465 125.222 122.820 -0.105 0.000 2.523 131 A HA 0.245 4.549 4.320 -0.026 0.000 0.212 131 A C 1.464 178.991 177.584 -0.094 0.000 2.213 131 A CA 0.713 52.700 52.037 -0.083 0.000 1.683 131 A CB -0.459 18.508 19.000 -0.056 0.000 1.169 131 A HN 0.710 nan 8.150 nan 0.000 0.397 132 T N -3.061 111.451 114.554 -0.069 0.000 2.995 132 T HA 0.336 4.670 4.350 -0.026 0.000 0.269 132 T C 1.483 176.130 174.700 -0.087 0.000 1.091 132 T CA 1.552 63.612 62.100 -0.067 0.000 1.128 132 T CB -0.130 68.714 68.868 -0.040 0.000 0.891 132 T HN 2.222 nan 8.240 nan 0.000 0.492 133 G N 0.115 108.853 108.800 -0.102 0.000 2.176 133 G HA2 -0.191 3.753 3.960 -0.026 0.000 0.253 133 G HA3 -0.191 3.753 3.960 -0.026 0.000 0.253 133 G C 1.124 175.968 174.900 -0.093 0.000 0.979 133 G CA 0.131 45.156 45.100 -0.125 0.000 0.641 133 G HN 0.922 nan 8.290 nan 0.000 0.530 134 G N 0.005 108.775 108.800 -0.049 0.000 2.440 134 G HA2 -0.051 3.893 3.960 -0.026 0.000 0.218 134 G HA3 -0.051 3.893 3.960 -0.026 0.000 0.218 134 G C 1.685 176.418 174.900 -0.279 0.000 1.154 134 G CA 2.438 47.520 45.100 -0.030 0.000 0.767 134 G HN 0.684 nan 8.290 nan 0.000 0.552 135 T N 1.413 115.789 114.554 -0.297 0.000 2.701 135 T HA -0.069 4.265 4.350 -0.026 0.000 0.263 135 T C 2.510 177.022 174.700 -0.314 0.000 1.040 135 T CA 1.218 63.019 62.100 -0.498 0.000 1.147 135 T CB -0.192 68.573 68.868 -0.172 0.000 0.865 135 T HN 0.017 nan 8.240 nan 0.000 0.426 136 M N 1.701 121.205 119.600 -0.159 0.000 2.149 136 M HA -0.088 4.376 4.480 -0.026 0.000 0.261 136 M C 2.280 178.525 176.300 -0.092 0.000 1.064 136 M CA 1.144 56.394 55.300 -0.083 0.000 1.102 136 M CB -1.277 31.304 32.600 -0.032 0.000 1.369 136 M HN 0.359 nan 8.290 nan 0.000 0.408 137 N N 0.263 118.892 118.700 -0.118 0.000 2.120 137 N HA -0.112 4.612 4.740 -0.026 0.000 0.188 137 N C 1.608 177.056 175.510 -0.103 0.000 1.024 137 N CA 1.499 54.496 53.050 -0.087 0.000 0.852 137 N CB 0.214 38.657 38.487 -0.074 0.000 1.003 137 N HN 0.297 nan 8.380 nan 0.000 0.424 138 A N 0.962 123.664 122.820 -0.195 0.000 1.898 138 A HA 0.043 4.347 4.320 -0.026 0.000 0.216 138 A C 2.382 179.903 177.584 -0.106 0.000 1.181 138 A CA 1.615 53.546 52.037 -0.178 0.000 0.620 138 A CB -0.818 17.944 19.000 -0.397 0.000 0.819 138 A HN 0.456 nan 8.150 nan 0.000 0.442 139 A N -0.776 121.976 122.820 -0.113 0.000 1.877 139 A HA -0.203 4.101 4.320 -0.026 0.000 0.216 139 A C 2.319 179.894 177.584 -0.015 0.000 1.186 139 A CA 1.739 53.753 52.037 -0.038 0.000 0.620 139 A CB -1.384 17.605 19.000 -0.019 0.000 0.822 139 A HN 0.598 nan 8.150 nan 0.000 0.443 140 C N -0.762 118.527 119.300 -0.019 0.000 2.413 140 C HA -0.127 4.318 4.460 -0.026 0.000 0.276 140 C C 2.688 177.674 174.990 -0.008 0.000 1.248 140 C CA 1.278 60.294 59.018 -0.003 0.000 1.742 140 C CB -1.249 26.491 27.740 0.000 0.000 2.017 140 C HN 0.801 nan 8.230 nan 0.000 0.481 141 E N 0.561 120.748 120.200 -0.020 0.000 2.049 141 E HA -0.233 4.101 4.350 -0.026 0.000 0.198 141 E C 2.031 178.621 176.600 -0.017 0.000 1.007 141 E CA 1.387 57.774 56.400 -0.022 0.000 0.809 141 E CB -0.237 29.444 29.700 -0.032 0.000 0.749 141 E HN 0.627 nan 8.360 nan 0.000 0.450 142 L N 0.477 121.694 121.223 -0.009 0.000 2.046 142 L HA -0.214 4.110 4.340 -0.026 0.000 0.208 142 L C 2.684 179.558 176.870 0.007 0.000 1.077 142 L CA 0.942 55.784 54.840 0.004 0.000 0.747 142 L CB -0.366 41.709 42.059 0.027 0.000 0.896 142 L HN 0.253 nan 8.230 nan 0.000 0.432 143 L N -0.637 120.591 121.223 0.009 0.000 2.046 143 L HA -0.123 4.201 4.340 -0.026 0.000 0.208 143 L C 2.689 179.563 176.870 0.007 0.000 1.077 143 L CA 1.339 56.186 54.840 0.011 0.000 0.747 143 L CB -1.181 40.888 42.059 0.017 0.000 0.896 143 L HN 0.311 nan 8.230 nan 0.000 0.432 144 G N -0.082 108.720 108.800 0.003 0.000 2.442 144 G HA2 -0.245 3.699 3.960 -0.026 0.000 0.219 144 G HA3 -0.245 3.699 3.960 -0.026 0.000 0.219 144 G C 1.736 176.634 174.900 -0.003 0.000 1.141 144 G CA 0.482 45.582 45.100 0.000 0.000 0.763 144 G HN 0.316 nan 8.290 nan 0.000 0.554 145 R N -0.360 120.136 120.500 -0.006 0.000 2.235 145 R HA 0.204 4.528 4.340 -0.026 0.000 0.213 145 R C 1.977 178.275 176.300 -0.003 0.000 1.059 145 R CA 0.235 56.329 56.100 -0.009 0.000 0.997 145 R CB -0.180 30.109 30.300 -0.018 0.000 0.884 145 R HN 0.331 nan 8.270 nan 0.000 0.462 146 L N 0.625 121.849 121.223 0.001 0.000 2.591 146 L HA 0.045 4.369 4.340 -0.026 0.000 0.228 146 L C 0.168 177.040 176.870 0.005 0.000 1.133 146 L CA 0.312 55.154 54.840 0.003 0.000 0.880 146 L CB -0.173 41.887 42.059 0.002 0.000 1.033 146 L HN 0.255 nan 8.230 nan 0.000 0.450 147 Q N -1.146 118.657 119.800 0.004 0.000 2.503 147 Q HA -0.185 4.139 4.340 -0.026 0.000 0.267 147 Q C 0.263 176.270 176.000 0.011 0.000 1.030 147 Q CA 0.423 56.230 55.803 0.006 0.000 1.041 147 Q CB -1.653 27.089 28.738 0.006 0.000 1.406 147 Q HN 0.547 nan 8.270 nan 0.000 0.524 148 A N 0.987 123.814 122.820 0.012 0.000 2.302 148 A HA 0.480 4.784 4.320 -0.026 0.000 0.285 148 A C -0.007 177.586 177.584 0.015 0.000 1.105 148 A CA -0.260 51.788 52.037 0.019 0.000 0.816 148 A CB 0.832 19.845 19.000 0.022 0.000 1.067 148 A HN 0.300 nan 8.150 nan 0.000 0.489 149 E N 1.541 121.749 120.200 0.014 0.000 2.134 149 E HA 0.453 4.787 4.350 -0.026 0.000 0.278 149 E C -1.348 175.251 176.600 -0.001 0.000 0.959 149 E CA -0.526 55.878 56.400 0.006 0.000 0.783 149 E CB 1.028 30.730 29.700 0.004 0.000 1.095 149 E HN 0.354 nan 8.360 nan 0.000 0.399 150 V N 7.482 127.398 119.914 0.002 0.000 2.372 150 V HA 0.037 4.141 4.120 -0.026 0.000 0.261 150 V C 1.364 177.449 176.094 -0.016 0.000 1.055 150 V CA -0.008 62.291 62.300 -0.002 0.000 0.930 150 V CB 0.592 32.426 31.823 0.018 0.000 1.031 150 V HN 0.865 nan 8.190 nan 0.000 0.479 151 L N 2.857 124.031 121.223 -0.081 0.000 2.093 151 L HA 0.127 4.451 4.340 -0.026 0.000 0.208 151 L C 1.051 177.892 176.870 -0.048 0.000 1.085 151 L CA 1.341 56.092 54.840 -0.149 0.000 0.755 151 L CB 0.046 41.798 42.059 -0.512 0.000 0.904 151 L HN 0.743 nan 8.230 nan 0.000 0.435 152 E N -2.191 117.993 120.200 -0.027 0.000 2.392 152 E HA 0.267 4.601 4.350 -0.026 0.000 0.281 152 E C -1.894 174.764 176.600 0.097 0.000 1.088 152 E CA -0.765 55.693 56.400 0.097 0.000 0.850 152 E CB 1.715 31.536 29.700 0.200 0.000 1.267 152 E HN -0.063 nan 8.360 nan 0.000 0.438 153 C N 2.147 121.547 119.300 0.166 0.000 2.456 153 C HA 0.839 5.283 4.460 -0.026 0.000 0.325 153 C C -0.380 174.680 174.990 0.118 0.000 1.217 153 C CA -0.568 58.570 59.018 0.199 0.000 1.687 153 C CB 0.473 28.394 27.740 0.302 0.000 2.270 153 C HN 0.479 nan 8.230 nan 0.000 0.499 154 V N 1.052 121.012 119.914 0.077 0.000 2.962 154 V HA 1.031 5.136 4.120 -0.026 0.000 0.313 154 V C -0.419 175.692 176.094 0.028 0.000 1.099 154 V CA -0.286 61.968 62.300 -0.077 0.000 0.971 154 V CB 1.726 33.581 31.823 0.053 0.000 1.028 154 V HN 1.065 nan 8.190 nan 0.000 0.430 155 S N 2.009 117.673 115.700 -0.060 0.000 2.596 155 S HA 0.663 5.117 4.470 -0.026 0.000 0.270 155 S C 0.025 174.543 174.600 -0.137 0.000 1.155 155 S CA -0.672 57.523 58.200 -0.008 0.000 0.827 155 S CB 1.665 64.977 63.200 0.187 0.000 1.130 155 S HN 0.743 nan 8.310 nan 0.000 0.467 156 L N 0.847 121.952 121.223 -0.195 0.000 2.109 156 L HA 0.304 4.628 4.340 -0.026 0.000 0.207 156 L C 0.399 177.202 176.870 -0.111 0.000 1.086 156 L CA 1.162 55.880 54.840 -0.204 0.000 0.760 156 L CB -0.283 41.612 42.059 -0.272 0.000 0.910 156 L HN 0.620 nan 8.230 nan 0.000 0.437 157 V N -1.077 118.816 119.914 -0.035 0.000 2.823 157 V HA 0.425 4.529 4.120 -0.026 0.000 0.312 157 V C -0.592 175.544 176.094 0.070 0.000 1.072 157 V CA -0.934 61.393 62.300 0.043 0.000 0.937 157 V CB 2.323 34.209 31.823 0.105 0.000 1.013 157 V HN 0.150 nan 8.190 nan 0.000 0.430 158 E N 3.066 123.310 120.200 0.074 0.000 2.272 158 E HA 0.527 4.861 4.350 -0.026 0.000 0.269 158 E C -2.061 174.566 176.600 0.045 0.000 0.877 158 E CA -0.824 55.607 56.400 0.052 0.000 0.755 158 E CB 1.969 31.733 29.700 0.107 0.000 1.192 158 E HN 0.432 nan 8.360 nan 0.000 0.422 159 L N 4.704 125.929 121.223 0.003 0.000 2.272 159 L HA 0.213 4.537 4.340 -0.026 0.000 0.284 159 L C 1.426 178.286 176.870 -0.016 0.000 1.045 159 L CA 0.006 54.859 54.840 0.021 0.000 0.842 159 L CB 0.611 42.670 42.059 0.001 0.000 1.224 159 L HN 0.840 nan 8.230 nan 0.000 0.430 160 T N -2.396 112.156 114.554 -0.004 0.000 2.951 160 T HA -0.131 4.203 4.350 -0.026 0.000 0.268 160 T C 1.718 176.404 174.700 -0.024 0.000 1.073 160 T CA 1.177 63.263 62.100 -0.024 0.000 1.134 160 T CB -0.086 68.770 68.868 -0.019 0.000 0.884 160 T HN 0.515 nan 8.240 nan 0.000 0.479 161 S N 1.072 116.766 115.700 -0.010 0.000 2.507 161 S HA 0.078 4.532 4.470 -0.026 0.000 0.235 161 S C 1.650 176.237 174.600 -0.022 0.000 0.988 161 S CA 0.135 58.328 58.200 -0.011 0.000 0.944 161 S CB -0.575 62.625 63.200 -0.001 0.000 0.762 161 S HN 0.291 nan 8.310 nan 0.000 0.526 162 L N 0.908 122.111 121.223 -0.034 0.000 2.558 162 L HA 0.372 4.696 4.340 -0.026 0.000 0.225 162 L C 1.002 177.836 176.870 -0.060 0.000 1.128 162 L CA 0.524 55.336 54.840 -0.046 0.000 0.868 162 L CB -1.246 40.781 42.059 -0.053 0.000 1.006 162 L HN 0.316 nan 8.230 nan 0.000 0.454 163 K N -0.786 119.576 120.400 -0.063 0.000 3.016 163 K HA -0.258 4.046 4.320 -0.026 0.000 0.262 163 K C 1.498 178.038 176.600 -0.100 0.000 1.043 163 K CA 0.330 56.576 56.287 -0.069 0.000 0.761 163 K CB -2.008 30.464 32.500 -0.046 0.000 1.230 163 K HN 0.453 nan 8.250 nan 0.000 0.485 164 G N 1.033 109.746 108.800 -0.145 0.000 2.469 164 G HA2 -0.342 3.602 3.960 -0.026 0.000 0.219 164 G HA3 -0.342 3.602 3.960 -0.026 0.000 0.219 164 G C 1.278 176.032 174.900 -0.243 0.000 1.150 164 G CA 1.211 46.188 45.100 -0.204 0.000 0.763 164 G HN 0.478 nan 8.290 nan 0.000 0.561 165 R N 0.290 120.629 120.500 -0.269 0.000 2.115 165 R HA -0.172 4.152 4.340 -0.026 0.000 0.239 165 R C 2.561 178.819 176.300 -0.069 0.000 1.133 165 R CA 2.096 58.088 56.100 -0.179 0.000 0.935 165 R CB -0.300 29.958 30.300 -0.070 0.000 0.853 165 R HN 0.330 nan 8.270 nan 0.000 0.433 166 E N 0.187 120.354 120.200 -0.054 0.000 2.097 166 E HA -0.241 4.093 4.350 -0.026 0.000 0.196 166 E C 1.793 178.374 176.600 -0.032 0.000 1.000 166 E CA 1.799 58.182 56.400 -0.028 0.000 0.804 166 E CB -0.085 29.599 29.700 -0.026 0.000 0.740 166 E HN 0.253 nan 8.360 nan 0.000 0.454 167 K N 0.493 120.861 120.400 -0.053 0.000 2.097 167 K HA -0.103 4.202 4.320 -0.026 0.000 0.206 167 K C 1.734 178.312 176.600 -0.037 0.000 1.049 167 K CA 1.178 57.438 56.287 -0.046 0.000 0.933 167 K CB -0.172 32.292 32.500 -0.061 0.000 0.717 167 K HN 0.127 nan 8.250 nan 0.000 0.442 168 L N 0.771 121.968 121.223 -0.043 0.000 2.179 168 L HA 0.123 4.447 4.340 -0.026 0.000 0.208 168 L C 0.974 177.856 176.870 0.020 0.000 1.096 168 L CA 0.074 54.908 54.840 -0.009 0.000 0.779 168 L CB -0.682 41.382 42.059 0.008 0.000 0.922 168 L HN 0.198 nan 8.230 nan 0.000 0.443 169 A N 1.487 124.321 122.820 0.022 0.000 2.603 169 A HA 0.009 4.313 4.320 -0.026 0.000 0.235 169 A C -1.232 176.366 177.584 0.023 0.000 1.035 169 A CA -0.451 51.606 52.037 0.033 0.000 0.755 169 A CB -0.395 18.621 19.000 0.026 0.000 0.954 169 A HN 0.162 nan 8.150 nan 0.000 0.511 170 P HA 0.120 nan 4.420 nan 0.000 0.257 170 P C -0.240 177.093 177.300 0.056 0.000 1.281 170 P CA 0.018 63.141 63.100 0.039 0.000 0.826 170 P CB -0.047 31.671 31.700 0.030 0.000 1.237 171 V N 3.284 123.235 119.914 0.061 0.000 2.508 171 V HA 0.135 4.239 4.120 -0.026 0.000 0.281 171 V C -1.920 174.249 176.094 0.125 0.000 1.041 171 V CA -1.250 61.100 62.300 0.083 0.000 1.016 171 V CB 0.291 32.159 31.823 0.074 0.000 0.984 171 V HN 0.077 nan 8.190 nan 0.000 0.478 172 P HA 0.295 nan 4.420 nan 0.000 0.272 172 P C -1.027 176.425 177.300 0.254 0.000 1.230 172 P CA -0.104 63.104 63.100 0.179 0.000 0.788 172 P CB 0.455 32.254 31.700 0.165 0.000 0.949 173 F N 2.116 122.141 119.950 0.125 0.000 2.601 173 F HA 0.688 5.197 4.527 -0.030 0.000 0.309 173 F C -1.950 173.958 175.800 0.180 0.000 1.089 173 F CA -0.974 57.099 58.000 0.122 0.000 0.940 173 F CB 1.358 40.390 39.000 0.052 0.000 1.273 173 F HN 0.210 nan 8.300 nan 0.000 0.450 174 F N 4.152 123.295 119.950 -1.344 0.000 2.581 174 F HA 0.683 5.197 4.527 -0.023 0.000 0.311 174 F C -1.512 173.574 175.800 -1.191 0.000 1.113 174 F CA -0.310 57.110 58.000 -0.966 0.000 0.935 174 F CB 1.905 40.472 39.000 -0.722 0.000 1.232 174 F HN 0.562 nan 8.300 nan 0.000 0.445 175 S N 5.682 120.541 115.700 -1.401 0.000 2.542 175 S HA 0.521 4.975 4.470 -0.026 0.000 0.293 175 S C 0.342 174.246 174.600 -1.159 0.000 1.089 175 S CA -0.891 56.767 58.200 -0.904 0.000 0.961 175 S CB 1.837 64.901 63.200 -0.226 0.000 1.062 175 S HN 0.822 nan 8.310 nan 0.000 0.483 176 L N 0.506 121.319 121.223 -0.683 0.000 2.093 176 L HA 0.184 4.508 4.340 -0.026 0.000 0.208 176 L C 0.014 176.687 176.870 -0.329 0.000 1.085 176 L CA 1.135 55.711 54.840 -0.441 0.000 0.755 176 L CB -0.376 41.558 42.059 -0.208 0.000 0.904 176 L HN 0.540 nan 8.230 nan 0.000 0.435 177 L N -1.031 120.025 121.223 -0.278 0.000 2.422 177 L HA 0.436 4.760 4.340 -0.026 0.000 0.264 177 L C -1.240 175.458 176.870 -0.287 0.000 0.984 177 L CA -0.699 53.978 54.840 -0.272 0.000 0.819 177 L CB 2.156 44.087 42.059 -0.213 0.000 1.330 177 L HN -0.117 nan 8.230 nan 0.000 0.410 178 Q N 1.460 121.017 119.800 -0.404 0.000 2.356 178 Q HA 0.648 4.972 4.340 -0.026 0.000 0.270 178 Q C -1.754 173.934 176.000 -0.519 0.000 1.058 178 Q CA -0.445 55.174 55.803 -0.306 0.000 0.802 178 Q CB 2.575 31.204 28.738 -0.181 0.000 1.303 178 Q HN 0.290 nan 8.270 nan 0.000 0.444 179 Y N -0.207 120.070 120.300 -0.038 0.000 2.536 179 Y HA 0.420 4.945 4.550 -0.041 0.000 0.347 179 Y C 0.415 176.299 175.900 -0.027 0.000 1.000 179 Y CA -1.300 56.782 58.100 -0.029 0.000 1.051 179 Y CB 1.527 39.972 38.460 -0.026 0.000 1.259 179 Y HN 0.517 nan 8.280 nan 0.000 0.468 180 E N 0.000 120.276 120.200 0.127 0.000 2.725 180 E HA 0.000 4.334 4.350 -0.026 0.000 0.291 180 E CA 0.000 56.440 56.400 0.067 0.000 0.976 180 E CB 0.000 29.730 29.700 0.050 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440