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 3kni_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.067 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 0.742 121.063 120.400 -0.131 0.000 2.636 2 K HA 0.529 4.849 4.320 0.000 0.000 0.268 2 K C -1.683 174.568 176.600 -0.581 0.000 0.958 2 K CA -0.541 55.588 56.287 -0.264 0.000 0.875 2 K CB 2.342 34.710 32.500 -0.220 0.000 1.382 2 K HN 0.734 nan 8.250 nan 0.000 0.405 3 T N 0.844 114.999 114.554 -0.665 0.000 2.926 3 T HA 0.495 4.845 4.350 0.000 0.000 0.289 3 T C -0.456 173.631 174.700 -1.021 0.000 1.054 3 T CA -0.515 61.003 62.100 -0.969 0.000 1.015 3 T CB 0.671 69.368 68.868 -0.285 0.000 1.167 3 T HN 0.610 nan 8.240 nan 0.000 0.526 4 Y N -1.254 119.046 120.300 0.000 0.000 2.437 4 Y HA 0.384 4.934 4.550 0.000 0.000 0.266 4 Y C 0.951 176.849 175.900 -0.003 0.000 1.077 4 Y CA -1.047 57.056 58.100 0.004 0.000 1.235 4 Y CB -0.909 37.559 38.460 0.012 0.000 1.303 4 Y HN 0.383 nan 8.280 nan 0.000 0.536 5 V N 7.254 127.318 119.914 0.250 0.000 2.969 5 V HA -0.067 4.053 4.120 0.000 0.000 0.276 5 V C -1.786 174.347 176.094 0.065 0.000 0.993 5 V CA -1.250 61.126 62.300 0.125 0.000 1.180 5 V CB -0.336 31.533 31.823 0.076 0.000 0.804 5 V HN 0.162 nan 8.190 nan 0.000 0.445 6 P HA 0.255 nan 4.420 nan 0.000 0.275 6 P C -0.086 177.227 177.300 0.021 0.000 1.228 6 P CA -0.431 62.692 63.100 0.039 0.000 0.786 6 P CB 1.059 32.784 31.700 0.042 0.000 0.927 7 K N 0.990 121.402 120.400 0.020 0.000 2.863 7 K HA 0.060 4.380 4.320 0.000 0.000 0.315 7 K C 0.761 177.371 176.600 0.017 0.000 1.051 7 K CA -0.296 56.000 56.287 0.015 0.000 1.028 7 K CB -0.133 32.375 32.500 0.014 0.000 1.129 7 K HN 0.476 nan 8.250 nan 0.000 0.459 8 Q N 1.317 121.128 119.800 0.018 0.000 2.295 8 Q HA 0.232 4.572 4.340 0.000 0.000 0.259 8 Q C -0.500 175.519 176.000 0.031 0.000 0.976 8 Q CA -0.393 55.425 55.803 0.024 0.000 0.923 8 Q CB 0.773 29.524 28.738 0.023 0.000 1.185 8 Q HN 0.197 nan 8.270 nan 0.000 0.410 9 V N 0.826 120.764 119.914 0.040 0.000 2.834 9 V HA 0.298 4.418 4.120 0.000 0.000 0.313 9 V C -0.062 176.067 176.094 0.057 0.000 1.060 9 V CA -1.084 61.245 62.300 0.049 0.000 0.989 9 V CB 1.602 33.460 31.823 0.058 0.000 1.041 9 V HN 0.705 nan 8.190 nan 0.000 0.459 10 E N 4.074 124.308 120.200 0.055 0.000 2.089 10 E HA 0.354 4.704 4.350 0.000 0.000 0.284 10 E C -2.260 174.387 176.600 0.079 0.000 1.023 10 E CA -1.806 54.627 56.400 0.055 0.000 0.819 10 E CB 0.562 30.287 29.700 0.040 0.000 1.076 10 E HN 0.582 nan 8.360 nan 0.000 0.396 11 P HA -0.022 nan 4.420 nan 0.000 0.265 11 P C -0.493 176.895 177.300 0.147 0.000 1.187 11 P CA -0.015 63.155 63.100 0.116 0.000 0.766 11 P CB 0.710 32.452 31.700 0.069 0.000 0.820 12 R N 1.646 122.244 120.500 0.164 0.000 2.549 12 R HA 0.541 4.881 4.340 0.000 0.000 0.267 12 R C -1.113 175.309 176.300 0.203 0.000 1.045 12 R CA -0.112 56.110 56.100 0.203 0.000 1.115 12 R CB 0.585 30.984 30.300 0.166 0.000 1.121 12 R HN 0.473 nan 8.270 nan 0.000 0.543 13 W N 1.473 122.792 121.300 0.032 0.000 2.839 13 W HA 0.472 5.132 4.660 0.000 0.000 0.334 13 W C -1.281 175.251 176.519 0.021 0.000 1.064 13 W CA -0.461 56.904 57.345 0.033 0.000 1.236 13 W CB 1.893 31.337 29.460 -0.028 0.000 1.405 13 W HN 0.125 nan 8.180 nan 0.000 0.478 14 V N 5.422 125.420 119.914 0.140 0.000 2.495 14 V HA 0.423 4.543 4.120 0.000 0.000 0.298 14 V C -0.490 175.629 176.094 0.042 0.000 1.031 14 V CA -1.159 61.186 62.300 0.075 0.000 0.871 14 V CB 1.717 33.552 31.823 0.020 0.000 0.988 14 V HN 0.425 nan 8.190 nan 0.000 0.432 15 L N 6.957 128.195 121.223 0.025 0.000 2.280 15 L HA 0.665 5.005 4.340 0.000 0.000 0.287 15 L C -0.916 175.955 176.870 0.001 0.000 1.023 15 L CA -0.290 54.535 54.840 -0.024 0.000 0.819 15 L CB 1.105 43.136 42.059 -0.045 0.000 1.212 15 L HN 0.806 nan 8.230 nan 0.000 0.420 16 I N 5.310 125.881 120.570 0.002 0.000 2.517 16 I HA 0.286 4.456 4.170 0.000 0.000 0.280 16 I C -1.333 174.800 176.117 0.025 0.000 1.061 16 I CA -0.409 60.899 61.300 0.014 0.000 1.091 16 I CB 1.466 39.470 38.000 0.008 0.000 1.205 16 I HN 0.551 nan 8.210 nan 0.000 0.459 17 D N 7.503 127.922 120.400 0.032 0.000 2.373 17 D HA 0.534 5.174 4.640 0.000 0.000 0.227 17 D C -0.867 175.454 176.300 0.035 0.000 1.091 17 D CA -0.252 53.774 54.000 0.042 0.000 0.840 17 D CB 1.829 42.658 40.800 0.049 0.000 1.060 17 D HN 0.551 nan 8.370 nan 0.000 0.502 18 A N 3.899 126.740 122.820 0.035 0.000 2.285 18 A HA 0.432 4.752 4.320 0.000 0.000 0.310 18 A C 0.757 178.362 177.584 0.034 0.000 1.266 18 A CA -0.615 51.440 52.037 0.029 0.000 0.832 18 A CB 0.533 19.547 19.000 0.025 0.000 1.163 18 A HN 0.697 nan 8.150 nan 0.000 0.499 19 E N 2.499 122.719 120.200 0.032 0.000 2.290 19 E HA 0.123 4.473 4.350 0.000 0.000 0.197 19 E C 0.918 177.536 176.600 0.029 0.000 0.948 19 E CA 0.714 57.134 56.400 0.034 0.000 0.895 19 E CB 0.243 29.963 29.700 0.034 0.000 0.865 19 E HN 0.589 nan 8.360 nan 0.000 0.486 20 G N 1.429 110.244 108.800 0.025 0.000 3.936 20 G HA2 0.159 4.120 3.960 0.000 0.000 0.296 20 G HA3 0.159 4.120 3.960 0.000 0.000 0.296 20 G C -0.443 174.469 174.900 0.020 0.000 1.121 20 G CA -0.467 44.646 45.100 0.021 0.000 0.899 20 G HN -0.014 nan 8.290 nan 0.000 0.542 21 K N 0.292 120.705 120.400 0.022 0.000 2.156 21 K HA 0.481 4.801 4.320 0.000 0.000 0.254 21 K C -0.202 176.411 176.600 0.021 0.000 0.950 21 K CA -0.509 55.789 56.287 0.019 0.000 0.849 21 K CB 1.199 33.710 32.500 0.019 0.000 1.100 21 K HN -0.012 nan 8.250 nan 0.000 0.434 22 T N 3.664 118.229 114.554 0.018 0.000 2.784 22 T HA 0.062 4.412 4.350 0.000 0.000 0.291 22 T C 0.069 174.783 174.700 0.023 0.000 0.942 22 T CA -0.122 61.989 62.100 0.018 0.000 1.161 22 T CB -0.074 68.802 68.868 0.013 0.000 0.885 22 T HN 0.441 nan 8.240 nan 0.000 0.534 23 L N 3.712 124.953 121.223 0.030 0.000 2.456 23 L HA 0.491 4.831 4.340 0.000 0.000 0.272 23 L C 1.193 178.084 176.870 0.036 0.000 1.189 23 L CA 1.237 56.100 54.840 0.039 0.000 0.846 23 L CB 0.005 42.097 42.059 0.054 0.000 1.111 23 L HN 0.837 nan 8.230 nan 0.000 0.475 24 G N 3.665 112.487 108.800 0.036 0.000 2.475 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.209 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.209 24 G C 1.184 176.095 174.900 0.018 0.000 1.127 24 G CA 0.239 45.358 45.100 0.031 0.000 0.681 24 G HN 0.605 nan 8.290 nan 0.000 0.517 25 R N -0.109 120.400 120.500 0.014 0.000 2.276 25 R HA 0.350 4.690 4.340 0.000 0.000 0.196 25 R C 2.286 178.590 176.300 0.006 0.000 0.961 25 R CA 1.069 57.174 56.100 0.008 0.000 1.024 25 R CB 0.060 30.364 30.300 0.007 0.000 0.940 25 R HN 0.457 nan 8.270 nan 0.000 0.480 26 L N -0.155 121.075 121.223 0.012 0.000 2.286 26 L HA 0.242 4.582 4.340 0.000 0.000 0.203 26 L C 2.098 178.970 176.870 0.004 0.000 1.068 26 L CA 1.284 56.129 54.840 0.009 0.000 0.811 26 L CB -0.508 41.560 42.059 0.016 0.000 0.989 26 L HN -0.018 nan 8.230 nan 0.000 0.467 27 A N -0.702 122.126 122.820 0.014 0.000 1.859 27 A HA -0.360 3.960 4.320 0.000 0.000 0.218 27 A C 2.385 179.967 177.584 -0.003 0.000 1.209 27 A CA 3.139 55.185 52.037 0.015 0.000 0.639 27 A CB -1.692 17.330 19.000 0.037 0.000 0.835 27 A HN 0.554 nan 8.150 nan 0.000 0.450 28 T N -0.715 113.837 114.554 -0.003 0.000 2.701 28 T HA -0.313 4.037 4.350 0.000 0.000 0.265 28 T C 1.855 176.535 174.700 -0.034 0.000 1.032 28 T CA 2.504 64.594 62.100 -0.017 0.000 1.158 28 T CB -0.472 68.386 68.868 -0.016 0.000 0.854 28 T HN 0.639 nan 8.240 nan 0.000 0.463 29 K N 0.211 120.593 120.400 -0.029 0.000 1.991 29 K HA 0.094 4.414 4.320 0.000 0.000 0.207 29 K C 2.405 178.969 176.600 -0.061 0.000 1.045 29 K CA 1.598 57.861 56.287 -0.040 0.000 0.937 29 K CB -0.414 32.071 32.500 -0.024 0.000 0.720 29 K HN 0.415 nan 8.250 nan 0.000 0.438 30 I N 1.829 122.367 120.570 -0.052 0.000 2.185 30 I HA -0.333 3.837 4.170 0.000 0.000 0.246 30 I C 2.672 178.731 176.117 -0.097 0.000 1.088 30 I CA 1.359 62.614 61.300 -0.075 0.000 1.347 30 I CB -0.746 37.218 38.000 -0.060 0.000 1.041 30 I HN 0.182 nan 8.210 nan 0.000 0.415 31 A N 1.078 123.855 122.820 -0.071 0.000 1.883 31 A HA -0.219 4.101 4.320 0.000 0.000 0.217 31 A C 2.404 179.925 177.584 -0.105 0.000 1.186 31 A CA 2.677 54.672 52.037 -0.070 0.000 0.624 31 A CB -1.203 17.773 19.000 -0.040 0.000 0.822 31 A HN 0.475 nan 8.150 nan 0.000 0.444 32 T N 0.046 114.528 114.554 -0.121 0.000 2.867 32 T HA -0.053 4.297 4.350 0.000 0.000 0.268 32 T C 1.653 176.206 174.700 -0.244 0.000 1.057 32 T CA 1.403 63.402 62.100 -0.169 0.000 1.136 32 T CB -0.309 68.471 68.868 -0.147 0.000 0.874 32 T HN 0.231 nan 8.240 nan 0.000 0.466 33 L N 0.181 121.256 121.223 -0.248 0.000 2.141 33 L HA 0.009 4.349 4.340 0.000 0.000 0.209 33 L C 2.208 178.889 176.870 -0.316 0.000 1.094 33 L CA 0.798 55.411 54.840 -0.378 0.000 0.763 33 L CB -0.758 41.158 42.059 -0.239 0.000 0.908 33 L HN 0.168 nan 8.230 nan 0.000 0.437 34 L N -0.317 120.778 121.223 -0.213 0.000 1.948 34 L HA -0.124 4.216 4.340 0.000 0.000 0.212 34 L C 1.232 178.047 176.870 -0.092 0.000 1.074 34 L CA 1.354 56.087 54.840 -0.177 0.000 0.753 34 L CB -0.976 40.992 42.059 -0.152 0.000 0.888 34 L HN 0.242 nan 8.230 nan 0.000 0.432 35 R N -0.228 120.257 120.500 -0.025 0.000 2.537 35 R HA 0.133 4.473 4.340 0.000 0.000 0.280 35 R C 1.371 177.786 176.300 0.191 0.000 1.058 35 R CA 0.428 56.642 56.100 0.189 0.000 1.057 35 R CB -0.231 30.161 30.300 0.154 0.000 0.973 35 R HN 0.332 nan 8.270 nan 0.000 0.438 36 G N 2.230 111.349 108.800 0.531 0.000 2.601 36 G HA2 -0.316 3.644 3.960 0.000 0.000 0.214 36 G HA3 -0.316 3.644 3.960 0.000 0.000 0.214 36 G C 1.265 176.405 174.900 0.399 0.000 1.132 36 G CA 0.446 45.825 45.100 0.465 0.000 0.761 36 G HN 0.607 nan 8.290 nan 0.000 0.550 37 K N 1.038 121.389 120.400 -0.082 0.000 2.162 37 K HA -0.332 3.988 4.320 0.000 0.000 0.219 37 K C 2.253 178.803 176.600 -0.084 0.000 1.038 37 K CA 2.339 58.330 56.287 -0.493 0.000 0.946 37 K CB -0.384 31.798 32.500 -0.530 0.000 0.783 37 K HN 0.694 nan 8.250 nan 0.000 0.470 38 H N -0.437 118.575 119.070 -0.097 0.000 2.524 38 H HA 0.031 4.587 4.556 0.000 0.000 0.282 38 H C -0.319 175.011 175.328 0.003 0.000 1.016 38 H CA 0.928 56.947 56.048 -0.049 0.000 1.270 38 H CB -0.421 29.321 29.762 -0.033 0.000 1.394 38 H HN 0.155 nan 8.280 nan 0.000 0.568 39 R N 1.750 122.403 120.500 0.256 0.000 2.338 39 R HA 0.337 4.677 4.340 0.000 0.000 0.317 39 R C -2.009 174.369 176.300 0.129 0.000 0.968 39 R CA -2.005 54.110 56.100 0.024 0.000 0.849 39 R CB 0.388 30.681 30.300 -0.012 0.000 1.128 39 R HN -0.079 nan 8.270 nan 0.000 0.448 40 P HA -0.330 nan 4.420 nan 0.000 0.221 40 P C -0.194 177.191 177.300 0.141 0.000 1.151 40 P CA 1.502 64.658 63.100 0.094 0.000 0.843 40 P CB 0.237 31.970 31.700 0.055 0.000 0.778 41 D N -1.165 119.324 120.400 0.148 0.000 2.088 41 D HA -0.165 4.475 4.640 0.000 0.000 0.191 41 D C 1.049 177.452 176.300 0.171 0.000 0.992 41 D CA 0.540 54.621 54.000 0.134 0.000 0.831 41 D CB -0.949 39.916 40.800 0.107 0.000 0.973 41 D HN 0.337 nan 8.370 nan 0.000 0.447 42 W N 2.506 123.820 121.300 0.024 0.000 3.719 42 W HA -0.244 4.416 4.660 0.000 0.000 0.431 42 W C -1.101 175.410 176.519 -0.014 0.000 1.833 42 W CA 0.530 57.880 57.345 0.009 0.000 0.570 42 W CB -0.991 28.470 29.460 0.001 0.000 2.865 42 W HN -0.147 nan 8.180 nan 0.000 0.619 43 T N 8.005 122.071 114.554 -0.812 0.000 2.756 43 T HA 0.235 4.585 4.350 0.000 0.000 0.290 43 T C -1.226 172.783 174.700 -1.152 0.000 0.985 43 T CA -1.005 60.672 62.100 -0.704 0.000 0.955 43 T CB 1.274 69.924 68.868 -0.364 0.000 0.930 43 T HN 0.163 nan 8.240 nan 0.000 0.451 44 P HA -0.008 nan 4.420 nan 0.000 0.242 44 P C 0.168 177.254 177.300 -0.357 0.000 1.198 44 P CA 0.590 63.311 63.100 -0.632 0.000 0.756 44 P CB -0.231 31.387 31.700 -0.138 0.000 0.911 45 N N -2.979 115.508 118.700 -0.355 0.000 2.595 45 N HA 0.149 4.889 4.740 0.000 0.000 0.291 45 N C -0.092 175.314 175.510 -0.174 0.000 1.706 45 N CA -0.517 52.416 53.050 -0.196 0.000 0.867 45 N CB -0.053 38.359 38.487 -0.124 0.000 1.414 45 N HN -0.114 nan 8.380 nan 0.000 0.492 46 V N -0.951 118.833 119.914 -0.217 0.000 3.415 46 V HA 0.762 4.882 4.120 0.000 0.000 0.204 46 V C 0.156 176.195 176.094 -0.092 0.000 1.365 46 V CA 1.115 63.333 62.300 -0.138 0.000 1.310 46 V CB 0.462 32.202 31.823 -0.138 0.000 1.231 46 V HN 0.601 nan 8.190 nan 0.000 0.538 47 A N 0.463 123.221 122.820 -0.103 0.000 3.688 47 A HA 0.051 4.371 4.320 0.000 0.000 0.187 47 A C 0.146 177.730 177.584 -0.000 0.000 2.415 47 A CA 0.367 52.379 52.037 -0.041 0.000 1.523 47 A CB -2.203 16.787 19.000 -0.016 0.000 0.298 47 A HN 1.063 nan 8.150 nan 0.000 0.584 48 M N 0.187 119.784 119.600 -0.004 0.000 3.436 48 M HA 0.598 5.078 4.480 0.000 0.000 0.240 48 M C 0.482 176.854 176.300 0.119 0.000 1.469 48 M CA 0.013 55.352 55.300 0.065 0.000 1.622 48 M CB -0.630 32.008 32.600 0.063 0.000 1.098 48 M HN 0.895 nan 8.290 nan 0.000 0.568 49 G N 0.086 108.936 108.800 0.083 0.000 2.498 49 G HA2 0.642 4.602 3.960 0.000 0.000 0.312 49 G HA3 0.642 4.602 3.960 0.000 0.000 0.312 49 G C -0.974 173.953 174.900 0.045 0.000 1.230 49 G CA -0.789 44.335 45.100 0.040 0.000 0.968 49 G HN 0.439 nan 8.290 nan 0.000 0.481 50 D N -0.560 119.841 120.400 0.002 0.000 2.274 50 D HA 0.371 5.011 4.640 0.000 0.000 0.256 50 D C -0.641 175.624 176.300 -0.059 0.000 1.274 50 D CA 0.437 54.462 54.000 0.042 0.000 0.998 50 D CB 0.312 41.112 40.800 -0.001 0.000 1.139 50 D HN 0.085 nan 8.370 nan 0.000 0.540 51 F N -0.353 119.244 119.950 -0.588 0.000 2.477 51 F HA 0.322 4.849 4.527 0.000 0.000 0.335 51 F C -0.332 175.072 175.800 -0.660 0.000 1.130 51 F CA -0.982 56.474 58.000 -0.906 0.000 0.948 51 F CB 1.528 39.288 39.000 -2.066 0.000 1.154 51 F HN -0.154 nan 8.300 nan 0.000 0.439 52 V N 4.929 124.608 119.914 -0.391 0.000 2.348 52 V HA 0.232 4.352 4.120 0.000 0.000 0.270 52 V C 0.020 176.022 176.094 -0.153 0.000 1.037 52 V CA -0.603 61.561 62.300 -0.226 0.000 0.872 52 V CB 1.140 32.837 31.823 -0.210 0.000 1.002 52 V HN 0.526 nan 8.190 nan 0.000 0.464 53 V N 5.335 125.217 119.914 -0.054 0.000 2.838 53 V HA 0.171 4.291 4.120 0.000 0.000 0.356 53 V C 0.604 176.732 176.094 0.056 0.000 1.302 53 V CA -0.466 61.856 62.300 0.037 0.000 1.495 53 V CB 0.352 32.206 31.823 0.051 0.000 1.505 53 V HN 0.607 nan 8.190 nan 0.000 0.574 54 V N 1.516 121.460 119.914 0.049 0.000 2.902 54 V HA -0.036 4.084 4.120 0.000 0.000 0.297 54 V C 0.381 176.557 176.094 0.136 0.000 1.230 54 V CA 1.161 63.502 62.300 0.067 0.000 1.344 54 V CB 1.204 33.061 31.823 0.057 0.000 0.889 54 V HN 0.459 nan 8.190 nan 0.000 0.515 55 V N 5.318 125.298 119.914 0.109 0.000 3.130 55 V HA 0.527 4.647 4.120 0.000 0.000 0.310 55 V C 0.256 176.421 176.094 0.118 0.000 1.158 55 V CA -0.372 62.015 62.300 0.145 0.000 1.029 55 V CB 1.958 33.850 31.823 0.114 0.000 1.057 55 V HN 1.103 nan 8.190 nan 0.000 0.436 56 N N 1.716 120.493 118.700 0.128 0.000 2.608 56 N HA -0.162 4.578 4.740 0.000 0.000 0.273 56 N C 0.142 175.702 175.510 0.083 0.000 1.133 56 N CA 0.374 53.480 53.050 0.093 0.000 0.726 56 N CB -0.248 38.280 38.487 0.069 0.000 0.890 56 N HN 1.133 nan 8.380 nan 0.000 0.548 57 A N 2.495 125.369 122.820 0.089 0.000 2.398 57 A HA 0.299 4.619 4.320 0.000 0.000 0.264 57 A C 0.578 178.195 177.584 0.056 0.000 1.564 57 A CA 0.830 52.910 52.037 0.070 0.000 0.828 57 A CB -0.035 19.005 19.000 0.066 0.000 1.444 57 A HN 0.901 nan 8.150 nan 0.000 0.565 58 D N -2.929 117.501 120.400 0.049 0.000 10.072 58 D HA -0.272 4.368 4.640 0.000 0.000 0.345 58 D C -0.008 176.316 176.300 0.040 0.000 2.868 58 D CA 1.323 55.349 54.000 0.043 0.000 2.275 58 D CB -0.239 40.583 40.800 0.036 0.000 1.073 58 D HN 0.863 nan 8.370 nan 0.000 1.008 59 K N -1.797 118.624 120.400 0.035 0.000 3.316 59 K HA -0.225 4.095 4.320 0.000 0.000 0.330 59 K C 0.671 177.290 176.600 0.032 0.000 0.731 59 K CA 1.493 57.798 56.287 0.031 0.000 1.453 59 K CB -2.415 30.104 32.500 0.032 0.000 1.256 59 K HN 0.745 nan 8.250 nan 0.000 0.470 60 I N 3.714 124.306 120.570 0.037 0.000 3.114 60 I HA -0.159 4.011 4.170 0.000 0.000 0.320 60 I C 1.220 177.357 176.117 0.033 0.000 1.230 60 I CA 0.352 61.674 61.300 0.037 0.000 1.440 60 I CB -0.066 37.961 38.000 0.045 0.000 1.334 60 I HN 0.024 nan 8.210 nan 0.000 0.532 61 R N 4.410 124.927 120.500 0.028 0.000 2.698 61 R HA 0.297 4.637 4.340 0.000 0.000 0.266 61 R C -0.194 176.120 176.300 0.023 0.000 1.026 61 R CA -0.013 56.101 56.100 0.023 0.000 1.102 61 R CB 1.045 31.356 30.300 0.018 0.000 0.978 61 R HN 0.599 nan 8.270 nan 0.000 0.436 62 V N 1.269 121.194 119.914 0.018 0.000 3.167 62 V HA 0.595 4.715 4.120 0.000 0.000 0.310 62 V C -0.369 175.730 176.094 0.007 0.000 1.207 62 V CA -0.296 62.013 62.300 0.014 0.000 1.059 62 V CB 2.815 34.648 31.823 0.016 0.000 1.079 62 V HN 0.952 nan 8.190 nan 0.000 0.446 63 T N 0.718 115.273 114.554 0.001 0.000 2.604 63 T HA 0.659 5.009 4.350 0.000 0.000 0.267 63 T C 0.735 175.431 174.700 -0.006 0.000 0.923 63 T CA 0.210 62.309 62.100 -0.002 0.000 1.077 63 T CB 0.620 69.486 68.868 -0.003 0.000 1.392 63 T HN 1.696 nan 8.240 nan 0.000 0.531 64 G N 1.181 109.977 108.800 -0.008 0.000 2.699 64 G HA2 -0.347 3.613 3.960 0.000 0.000 0.408 64 G HA3 -0.347 3.613 3.960 0.000 0.000 0.408 64 G C 0.244 175.137 174.900 -0.011 0.000 1.112 64 G CA 1.597 46.691 45.100 -0.010 0.000 0.885 64 G HN 0.635 nan 8.290 nan 0.000 0.690 65 K N 0.340 120.731 120.400 -0.016 0.000 2.792 65 K HA 0.347 4.667 4.320 0.000 0.000 0.207 65 K C 1.623 178.209 176.600 -0.024 0.000 1.103 65 K CA 0.054 56.331 56.287 -0.016 0.000 1.048 65 K CB 0.819 33.310 32.500 -0.016 0.000 0.777 65 K HN 0.441 nan 8.250 nan 0.000 0.468 66 K N 0.251 120.635 120.400 -0.027 0.000 2.059 66 K HA -0.140 4.180 4.320 0.000 0.000 0.212 66 K C 0.206 176.784 176.600 -0.036 0.000 1.050 66 K CA 1.255 57.518 56.287 -0.041 0.000 0.927 66 K CB -0.323 32.156 32.500 -0.035 0.000 0.714 66 K HN 0.073 nan 8.250 nan 0.000 0.447 67 L N 1.447 122.662 121.223 -0.013 0.000 2.416 67 L HA 0.120 4.460 4.340 0.000 0.000 0.243 67 L C 0.352 177.220 176.870 -0.004 0.000 1.373 67 L CA 0.741 55.582 54.840 0.001 0.000 1.227 67 L CB -0.154 41.912 42.059 0.012 0.000 1.428 67 L HN 0.110 nan 8.230 nan 0.000 0.425 68 E N -0.458 119.732 120.200 -0.016 0.000 1.167 68 E HA -0.078 4.272 4.350 0.000 0.000 0.205 68 E C 0.968 177.552 176.600 -0.028 0.000 0.977 68 E CA 0.329 56.720 56.400 -0.015 0.000 0.902 68 E CB -0.073 29.620 29.700 -0.011 0.000 4.818 68 E HN 0.673 nan 8.360 nan 0.000 0.613 69 Q N 0.321 120.095 119.800 -0.044 0.000 2.211 69 Q HA 0.250 4.590 4.340 0.000 0.000 0.242 69 Q C 0.594 176.535 176.000 -0.097 0.000 0.825 69 Q CA -0.037 55.731 55.803 -0.058 0.000 0.951 69 Q CB 1.468 30.178 28.738 -0.047 0.000 1.130 69 Q HN -0.169 nan 8.270 nan 0.000 0.496 70 K N 2.323 122.646 120.400 -0.130 0.000 2.292 70 K HA 0.248 4.568 4.320 0.000 0.000 0.290 70 K C -0.989 175.428 176.600 -0.305 0.000 1.083 70 K CA 0.003 56.146 56.287 -0.241 0.000 0.918 70 K CB 0.242 32.581 32.500 -0.268 0.000 1.089 70 K HN 0.036 nan 8.250 nan 0.000 0.473 71 I N 5.866 126.262 120.570 -0.290 0.000 2.328 71 I HA 0.187 4.357 4.170 0.000 0.000 0.287 71 I C -0.559 175.411 176.117 -0.245 0.000 1.012 71 I CA -0.997 60.178 61.300 -0.208 0.000 1.195 71 I CB 0.671 38.615 38.000 -0.092 0.000 1.350 71 I HN 0.516 nan 8.210 nan 0.000 0.464 72 Y N 4.100 124.360 120.300 -0.067 0.000 2.301 72 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 72 Y C 0.863 176.753 175.900 -0.016 0.000 1.242 72 Y CA -0.014 58.036 58.100 -0.083 0.000 1.323 72 Y CB 1.323 39.696 38.460 -0.145 0.000 1.266 72 Y HN 0.416 nan 8.280 nan 0.000 0.527 73 T N 3.541 118.211 114.554 0.193 0.000 2.893 73 T HA 0.580 4.930 4.350 0.000 0.000 0.291 73 T C -0.752 174.037 174.700 0.148 0.000 1.028 73 T CA -1.053 61.129 62.100 0.136 0.000 0.995 73 T CB 1.264 70.191 68.868 0.099 0.000 1.051 73 T HN 0.448 nan 8.240 nan 0.000 0.470 74 R N 1.217 121.795 120.500 0.130 0.000 2.574 74 R HA 0.363 4.703 4.340 0.000 0.000 0.288 74 R C -1.862 174.548 176.300 0.183 0.000 1.004 74 R CA -0.860 55.316 56.100 0.126 0.000 0.895 74 R CB 2.124 32.466 30.300 0.071 0.000 1.191 74 R HN 0.618 nan 8.270 nan 0.000 0.444 75 Y N 2.239 122.560 120.300 0.035 0.000 2.464 75 Y HA 0.134 4.684 4.550 0.000 0.000 0.326 75 Y C 0.159 176.090 175.900 0.051 0.000 0.969 75 Y CA -1.231 56.893 58.100 0.039 0.000 1.270 75 Y CB 1.151 39.628 38.460 0.028 0.000 1.103 75 Y HN 0.597 nan 8.280 nan 0.000 0.491 76 S N 3.227 118.759 115.700 -0.280 0.000 3.544 76 S HA 0.147 4.617 4.470 0.000 0.000 0.227 76 S C 1.541 175.886 174.600 -0.426 0.000 1.387 76 S CA -0.003 58.063 58.200 -0.223 0.000 1.182 76 S CB -0.951 62.244 63.200 -0.007 0.000 1.243 76 S HN 1.229 nan 8.310 nan 0.000 0.467 77 G N 0.638 108.837 108.800 -1.001 0.000 2.457 77 G HA2 -0.299 3.661 3.960 0.000 0.000 0.341 77 G HA3 -0.299 3.661 3.960 0.000 0.000 0.341 77 G C -0.113 174.474 174.900 -0.522 0.000 0.868 77 G CA 0.988 45.581 45.100 -0.845 0.000 0.780 77 G HN 0.701 nan 8.290 nan 0.000 0.508 78 Y N -0.671 119.404 120.300 -0.375 0.000 2.567 78 Y HA 0.519 5.069 4.550 0.000 0.000 0.333 78 Y C -1.884 174.006 175.900 -0.017 0.000 1.106 78 Y CA -2.573 55.449 58.100 -0.131 0.000 1.157 78 Y CB 1.554 39.951 38.460 -0.106 0.000 1.277 78 Y HN -0.100 nan 8.280 nan 0.000 0.490 79 P HA 0.167 nan 4.420 nan 0.000 0.271 79 P C 0.423 177.820 177.300 0.161 0.000 1.216 79 P CA 0.755 63.956 63.100 0.168 0.000 0.771 79 P CB 0.546 32.317 31.700 0.118 0.000 0.864 80 G N 2.417 111.321 108.800 0.173 0.000 2.168 80 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 80 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 80 G C 0.978 175.973 174.900 0.158 0.000 0.977 80 G CA 0.082 45.264 45.100 0.136 0.000 0.659 80 G HN 0.860 nan 8.290 nan 0.000 0.533 81 G N -0.494 108.443 108.800 0.229 0.000 3.229 81 G HA2 0.307 4.267 3.960 0.000 0.000 0.214 81 G HA3 0.307 4.267 3.960 0.000 0.000 0.214 81 G C 0.430 175.490 174.900 0.266 0.000 1.256 81 G CA 0.331 45.531 45.100 0.167 0.000 1.042 81 G HN 0.726 nan 8.290 nan 0.000 0.497 82 L N 1.004 122.367 121.223 0.234 0.000 2.270 82 L HA 0.352 4.692 4.340 0.000 0.000 0.286 82 L C 0.005 176.941 176.870 0.109 0.000 1.059 82 L CA -0.497 54.456 54.840 0.188 0.000 0.839 82 L CB 0.889 43.022 42.059 0.122 0.000 1.221 82 L HN -0.177 nan 8.230 nan 0.000 0.431 83 K N 4.972 125.433 120.400 0.102 0.000 2.284 83 K HA 0.253 4.573 4.320 0.000 0.000 0.287 83 K C -0.545 176.095 176.600 0.067 0.000 1.081 83 K CA -0.320 56.008 56.287 0.068 0.000 0.910 83 K CB 0.774 33.306 32.500 0.054 0.000 1.088 83 K HN 0.469 nan 8.250 nan 0.000 0.478 84 K N 4.178 124.609 120.400 0.051 0.000 2.253 84 K HA 0.401 4.721 4.320 0.000 0.000 0.277 84 K C -0.075 176.552 176.600 0.046 0.000 1.053 84 K CA -0.261 56.052 56.287 0.044 0.000 0.892 84 K CB 0.958 33.473 32.500 0.026 0.000 1.102 84 K HN 0.398 nan 8.250 nan 0.000 0.469 85 I N 5.888 126.498 120.570 0.066 0.000 2.411 85 I HA 0.246 4.416 4.170 0.000 0.000 0.284 85 I C -2.158 174.009 176.117 0.084 0.000 1.012 85 I CA -2.568 58.778 61.300 0.078 0.000 1.119 85 I CB 1.796 39.856 38.000 0.100 0.000 1.261 85 I HN 0.352 nan 8.210 nan 0.000 0.448 86 P HA 0.065 nan 4.420 nan 0.000 0.269 86 P C 0.934 178.277 177.300 0.073 0.000 1.215 86 P CA -0.224 62.893 63.100 0.029 0.000 0.780 86 P CB 1.640 33.349 31.700 0.016 0.000 0.898 87 L N 1.610 122.862 121.223 0.048 0.000 1.989 87 L HA -0.239 4.101 4.340 0.000 0.000 0.211 87 L C 2.501 179.428 176.870 0.095 0.000 1.071 87 L CA 1.890 56.793 54.840 0.105 0.000 0.749 87 L CB -0.519 41.566 42.059 0.043 0.000 0.890 87 L HN 0.455 nan 8.230 nan 0.000 0.431 88 E N -0.496 119.737 120.200 0.055 0.000 2.136 88 E HA -0.292 4.058 4.350 0.000 0.000 0.202 88 E C 2.112 178.746 176.600 0.057 0.000 1.019 88 E CA 1.309 57.738 56.400 0.047 0.000 0.819 88 E CB -0.039 29.680 29.700 0.031 0.000 0.739 88 E HN 0.369 nan 8.360 nan 0.000 0.458 89 K N 0.398 120.838 120.400 0.065 0.000 1.971 89 K HA -0.161 4.159 4.320 0.000 0.000 0.221 89 K C 2.098 178.752 176.600 0.089 0.000 1.050 89 K CA 1.244 57.574 56.287 0.072 0.000 0.967 89 K CB -0.596 31.950 32.500 0.076 0.000 0.733 89 K HN 0.172 nan 8.250 nan 0.000 0.445 90 M N 0.767 120.431 119.600 0.107 0.000 2.128 90 M HA -0.224 4.256 4.480 0.000 0.000 0.253 90 M C 2.335 178.688 176.300 0.089 0.000 1.079 90 M CA 1.668 57.030 55.300 0.104 0.000 1.082 90 M CB -1.270 31.375 32.600 0.074 0.000 1.335 90 M HN 0.122 nan 8.290 nan 0.000 0.401 91 L N -1.081 120.186 121.223 0.073 0.000 2.179 91 L HA -0.007 4.333 4.340 0.000 0.000 0.208 91 L C 2.444 179.333 176.870 0.032 0.000 1.096 91 L CA 0.696 55.566 54.840 0.051 0.000 0.779 91 L CB -0.802 41.287 42.059 0.050 0.000 0.922 91 L HN 0.236 nan 8.230 nan 0.000 0.443 92 A N -1.293 121.549 122.820 0.036 0.000 2.235 92 A HA 0.072 4.392 4.320 0.000 0.000 0.208 92 A C 0.828 178.416 177.584 0.005 0.000 1.172 92 A CA 1.017 53.067 52.037 0.021 0.000 0.786 92 A CB -0.157 18.860 19.000 0.027 0.000 0.804 92 A HN 0.318 nan 8.150 nan 0.000 0.479 93 T N -1.161 113.398 114.554 0.008 0.000 4.232 93 T HA 0.364 4.714 4.350 0.000 0.000 0.407 93 T C -0.733 173.968 174.700 0.002 0.000 0.981 93 T CA -0.315 61.745 62.100 -0.067 0.000 1.020 93 T CB -0.350 68.514 68.868 -0.007 0.000 1.238 93 T HN 0.526 nan 8.240 nan 0.000 0.443 94 H N 2.474 121.542 119.070 -0.004 0.000 3.056 94 H HA -0.098 4.458 4.556 0.000 0.000 0.254 94 H C -2.147 173.170 175.328 -0.019 0.000 1.267 94 H CA 0.714 56.752 56.048 -0.016 0.000 1.108 94 H CB -1.548 28.199 29.762 -0.025 0.000 1.251 94 H HN 0.546 nan 8.280 nan 0.000 0.356 95 P HA -0.273 nan 4.420 nan 0.000 0.217 95 P C 1.736 179.060 177.300 0.040 0.000 1.162 95 P CA 2.313 65.437 63.100 0.040 0.000 0.901 95 P CB 0.038 31.755 31.700 0.027 0.000 0.793 96 E N 1.136 121.355 120.200 0.031 0.000 2.233 96 E HA -0.267 4.083 4.350 0.000 0.000 0.210 96 E C 1.985 178.606 176.600 0.035 0.000 1.046 96 E CA 1.551 57.963 56.400 0.021 0.000 0.844 96 E CB -1.159 28.532 29.700 -0.014 0.000 0.741 96 E HN 0.342 nan 8.360 nan 0.000 0.465 97 R N 0.605 121.129 120.500 0.040 0.000 2.066 97 R HA -0.068 4.272 4.340 0.000 0.000 0.232 97 R C 2.831 179.113 176.300 -0.031 0.000 1.131 97 R CA 1.665 57.769 56.100 0.006 0.000 0.955 97 R CB -0.630 29.645 30.300 -0.041 0.000 0.851 97 R HN 0.166 nan 8.270 nan 0.000 0.432 98 V N 1.797 121.671 119.914 -0.066 0.000 2.317 98 V HA -0.292 3.828 4.120 0.000 0.000 0.251 98 V C 2.327 178.452 176.094 0.051 0.000 1.065 98 V CA 1.709 63.975 62.300 -0.056 0.000 1.049 98 V CB -0.863 30.986 31.823 0.044 0.000 0.651 98 V HN 0.314 nan 8.190 nan 0.000 0.450 99 L N 0.338 121.598 121.223 0.061 0.000 2.007 99 L HA -0.092 4.248 4.340 0.000 0.000 0.205 99 L C 2.480 179.412 176.870 0.103 0.000 1.073 99 L CA 2.177 57.063 54.840 0.077 0.000 0.744 99 L CB -1.146 40.947 42.059 0.057 0.000 0.898 99 L HN 0.404 nan 8.230 nan 0.000 0.435 100 E N -0.750 119.513 120.200 0.105 0.000 2.068 100 E HA -0.340 4.010 4.350 0.000 0.000 0.207 100 E C 2.237 178.981 176.600 0.239 0.000 1.032 100 E CA 1.825 58.337 56.400 0.186 0.000 0.839 100 E CB -0.287 29.536 29.700 0.206 0.000 0.758 100 E HN 0.522 nan 8.360 nan 0.000 0.457 101 H N 0.128 119.220 119.070 0.037 0.000 2.321 101 H HA -0.187 4.369 4.556 0.000 0.000 0.295 101 H C 1.904 177.270 175.328 0.064 0.000 1.102 101 H CA 1.950 57.992 56.048 -0.010 0.000 1.266 101 H CB -0.290 29.369 29.762 -0.171 0.000 1.363 101 H HN 0.236 nan 8.280 nan 0.000 0.492 102 A N 0.464 123.470 122.820 0.310 0.000 1.859 102 A HA -0.166 4.154 4.320 0.000 0.000 0.217 102 A C 2.916 180.598 177.584 0.163 0.000 1.198 102 A CA 2.504 54.684 52.037 0.239 0.000 0.629 102 A CB -1.142 17.957 19.000 0.165 0.000 0.830 102 A HN 0.309 nan 8.150 nan 0.000 0.446 103 V N 0.223 120.222 119.914 0.143 0.000 2.688 103 V HA -0.252 3.868 4.120 0.000 0.000 0.256 103 V C 2.400 178.588 176.094 0.157 0.000 1.084 103 V CA 2.321 64.692 62.300 0.119 0.000 1.103 103 V CB -0.863 31.009 31.823 0.082 0.000 0.688 103 V HN 0.649 nan 8.190 nan 0.000 0.480 104 K N 0.827 121.328 120.400 0.168 0.000 2.031 104 K HA -0.074 4.246 4.320 0.000 0.000 0.205 104 K C 2.255 178.857 176.600 0.002 0.000 1.049 104 K CA 1.356 57.679 56.287 0.061 0.000 0.939 104 K CB -0.637 31.742 32.500 -0.202 0.000 0.717 104 K HN 0.458 nan 8.250 nan 0.000 0.438 105 G N 0.747 109.550 108.800 0.004 0.000 2.485 105 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 105 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 105 G C 1.322 176.238 174.900 0.027 0.000 1.115 105 G CA 0.973 46.084 45.100 0.018 0.000 0.751 105 G HN 0.272 nan 8.290 nan 0.000 0.567 106 M N -0.381 119.242 119.600 0.039 0.000 2.514 106 M HA 0.354 4.834 4.480 0.000 0.000 0.258 106 M C 0.637 176.948 176.300 0.017 0.000 1.119 106 M CA 0.202 55.517 55.300 0.024 0.000 1.111 106 M CB 0.228 32.840 32.600 0.020 0.000 1.390 106 M HN -0.030 nan 8.290 nan 0.000 0.475 107 L N 0.528 121.769 121.223 0.031 0.000 2.375 107 L HA 0.348 4.688 4.340 0.000 0.000 0.271 107 L C -1.915 174.968 176.870 0.021 0.000 1.107 107 L CA -2.227 52.633 54.840 0.033 0.000 0.806 107 L CB 0.279 42.378 42.059 0.067 0.000 1.146 107 L HN -0.106 nan 8.230 nan 0.000 0.447 108 P HA 0.027 nan 4.420 nan 0.000 0.270 108 P C -0.122 177.181 177.300 0.006 0.000 1.221 108 P CA -0.072 63.042 63.100 0.023 0.000 0.788 108 P CB 0.673 32.400 31.700 0.045 0.000 0.904 109 K N 0.560 120.960 120.400 -0.000 0.000 2.076 109 K HA 0.037 4.357 4.320 0.000 0.000 0.204 109 K C 1.571 178.162 176.600 -0.015 0.000 1.051 109 K CA 0.953 57.231 56.287 -0.014 0.000 0.949 109 K CB -0.601 31.891 32.500 -0.014 0.000 0.726 109 K HN 0.623 nan 8.250 nan 0.000 0.443 110 G N 1.628 110.425 108.800 -0.005 0.000 2.379 110 G HA2 -0.083 3.877 3.960 0.000 0.000 0.287 110 G HA3 -0.083 3.877 3.960 0.000 0.000 0.287 110 G C -1.792 173.102 174.900 -0.010 0.000 1.422 110 G CA -0.541 44.555 45.100 -0.007 0.000 1.081 110 G HN -0.026 nan 8.290 nan 0.000 0.569 111 P HA -0.043 nan 4.420 nan 0.000 0.213 111 P C 2.207 179.504 177.300 -0.005 0.000 1.170 111 P CA 0.450 63.545 63.100 -0.008 0.000 0.889 111 P CB -0.048 31.647 31.700 -0.009 0.000 0.782 112 L N 0.030 121.249 121.223 -0.007 0.000 2.043 112 L HA -0.101 4.239 4.340 0.000 0.000 0.212 112 L C 2.062 178.933 176.870 0.003 0.000 1.075 112 L CA 2.526 57.361 54.840 -0.009 0.000 0.752 112 L CB -1.812 40.236 42.059 -0.018 0.000 0.891 112 L HN -0.033 nan 8.230 nan 0.000 0.432 113 G N -0.772 108.035 108.800 0.011 0.000 2.484 113 G HA2 -0.298 3.662 3.960 0.000 0.000 0.215 113 G HA3 -0.298 3.662 3.960 0.000 0.000 0.215 113 G C 1.772 176.689 174.900 0.027 0.000 1.219 113 G CA 0.796 45.910 45.100 0.023 0.000 0.791 113 G HN 0.400 nan 8.290 nan 0.000 0.550 114 R N -0.165 120.340 120.500 0.008 0.000 2.133 114 R HA -0.113 4.227 4.340 0.000 0.000 0.247 114 R C 2.675 179.004 176.300 0.049 0.000 1.151 114 R CA 1.612 57.714 56.100 0.004 0.000 0.971 114 R CB -0.240 30.045 30.300 -0.025 0.000 0.866 114 R HN 0.311 nan 8.270 nan 0.000 0.447 115 R N 0.736 121.251 120.500 0.025 0.000 2.115 115 R HA -0.085 4.255 4.340 0.000 0.000 0.226 115 R C 2.158 178.449 176.300 -0.016 0.000 1.100 115 R CA 0.955 57.063 56.100 0.014 0.000 0.980 115 R CB -0.178 30.121 30.300 -0.003 0.000 0.875 115 R HN 0.219 nan 8.270 nan 0.000 0.445 116 L N 0.201 121.415 121.223 -0.014 0.000 1.990 116 L HA -0.232 4.108 4.340 0.000 0.000 0.213 116 L C 2.353 179.166 176.870 -0.095 0.000 1.072 116 L CA 1.755 56.554 54.840 -0.068 0.000 0.755 116 L CB -0.528 41.520 42.059 -0.017 0.000 0.889 116 L HN 0.204 nan 8.230 nan 0.000 0.432 117 F N 0.645 120.518 119.950 -0.129 0.000 2.236 117 F HA -0.298 4.229 4.527 0.000 0.000 0.302 117 F C 2.363 178.075 175.800 -0.147 0.000 1.073 117 F CA 1.589 59.513 58.000 -0.127 0.000 1.336 117 F CB -0.082 38.862 39.000 -0.093 0.000 1.040 117 F HN -0.096 nan 8.300 nan 0.000 0.507 118 K N 0.309 120.722 120.400 0.022 0.000 2.074 118 K HA -0.165 4.155 4.320 0.000 0.000 0.209 118 K C 0.343 176.781 176.600 -0.270 0.000 1.048 118 K CA 1.327 57.587 56.287 -0.045 0.000 0.926 118 K CB -0.150 32.339 32.500 -0.019 0.000 0.713 118 K HN 0.245 nan 8.250 nan 0.000 0.444 119 R N 1.353 121.575 120.500 -0.465 0.000 2.298 119 R HA 0.294 4.634 4.340 0.000 0.000 0.310 119 R C -0.454 175.469 176.300 -0.628 0.000 1.068 119 R CA -0.193 55.440 56.100 -0.777 0.000 0.957 119 R CB 0.818 30.272 30.300 -1.410 0.000 1.003 119 R HN 0.091 nan 8.270 nan 0.000 0.454 120 L N 2.023 122.933 121.223 -0.521 0.000 5.659 120 L HA -0.019 4.321 4.340 0.000 0.000 0.261 120 L C -2.005 174.668 176.870 -0.328 0.000 1.253 120 L CA -0.282 54.291 54.840 -0.444 0.000 0.772 120 L CB 0.155 41.855 42.059 -0.599 0.000 1.467 120 L HN 0.620 nan 8.230 nan 0.000 0.324 121 K N 3.018 123.353 120.400 -0.108 0.000 2.323 121 K HA 0.812 5.133 4.320 0.000 0.000 0.259 121 K C -0.633 176.090 176.600 0.205 0.000 0.947 121 K CA -0.412 55.935 56.287 0.099 0.000 0.819 121 K CB 2.422 35.178 32.500 0.426 0.000 1.109 121 K HN 0.305 nan 8.250 nan 0.000 0.429 122 V N 4.620 124.546 119.914 0.021 0.000 2.448 122 V HA 0.497 4.617 4.120 0.000 0.000 0.295 122 V C -1.064 174.985 176.094 -0.075 0.000 1.025 122 V CA -0.845 61.504 62.300 0.081 0.000 0.859 122 V CB 0.781 32.611 31.823 0.012 0.000 0.988 122 V HN 0.559 nan 8.190 nan 0.000 0.431 123 Y N 1.740 122.087 120.300 0.078 0.000 2.562 123 Y HA 0.790 5.340 4.550 0.000 0.000 0.343 123 Y C 0.298 176.231 175.900 0.055 0.000 1.025 123 Y CA -1.290 56.853 58.100 0.073 0.000 1.082 123 Y CB 2.086 40.600 38.460 0.091 0.000 1.264 123 Y HN 0.649 nan 8.280 nan 0.000 0.478 124 A N 0.743 123.666 122.820 0.171 0.000 2.277 124 A HA 0.747 5.067 4.320 0.000 0.000 0.318 124 A C 0.291 177.947 177.584 0.121 0.000 1.339 124 A CA 0.412 52.515 52.037 0.110 0.000 0.875 124 A CB -0.091 18.942 19.000 0.055 0.000 1.158 124 A HN 0.982 nan 8.150 nan 0.000 0.514 125 G N 2.427 111.295 108.800 0.114 0.000 3.064 125 G HA2 0.489 4.449 3.960 0.000 0.000 0.151 125 G HA3 0.489 4.449 3.960 0.000 0.000 0.151 125 G C -1.584 173.352 174.900 0.060 0.000 1.489 125 G CA 0.405 45.558 45.100 0.089 0.000 1.066 125 G HN 0.559 nan 8.290 nan 0.000 0.740 126 P HA 0.234 nan 4.420 nan 0.000 0.313 126 P C -0.933 176.394 177.300 0.044 0.000 1.419 126 P CA 0.696 63.839 63.100 0.071 0.000 0.842 126 P CB -0.046 31.693 31.700 0.066 0.000 2.041 127 D N -0.833 119.580 120.400 0.022 0.000 4.353 127 D HA -0.106 4.534 4.640 0.000 0.000 0.242 127 D C 0.004 176.201 176.300 -0.171 0.000 1.063 127 D CA 0.718 54.668 54.000 -0.084 0.000 1.224 127 D CB -1.486 39.269 40.800 -0.075 0.000 0.831 127 D HN 0.508 nan 8.370 nan 0.000 0.405 128 H N 1.686 120.611 119.070 -0.240 0.000 2.483 128 H HA 0.543 5.099 4.556 0.000 0.000 0.338 128 H C -1.899 173.177 175.328 -0.421 0.000 1.152 128 H CA -1.915 53.819 56.048 -0.523 0.000 1.264 128 H CB 1.116 30.597 29.762 -0.468 0.000 1.510 128 H HN 0.092 nan 8.280 nan 0.000 0.530 129 P HA -0.040 nan 4.420 nan 0.000 0.227 129 P C -0.060 177.051 177.300 -0.316 0.000 1.161 129 P CA 0.698 63.543 63.100 -0.425 0.000 0.788 129 P CB -0.058 31.453 31.700 -0.314 0.000 0.822 130 H N 0.429 119.560 119.070 0.102 0.000 3.792 130 H HA 0.142 4.698 4.556 0.000 0.000 0.216 130 H C 0.647 176.022 175.328 0.078 0.000 1.525 130 H CA -0.298 55.817 56.048 0.111 0.000 1.309 130 H CB -0.740 29.134 29.762 0.186 0.000 1.540 130 H HN -0.026 nan 8.280 nan 0.000 0.711 131 Q N 2.295 122.097 119.800 0.003 0.000 2.962 131 Q HA 0.259 4.599 4.340 0.000 0.000 0.251 131 Q C -0.620 175.347 176.000 -0.055 0.000 1.380 131 Q CA -0.352 55.444 55.803 -0.011 0.000 0.926 131 Q CB -0.516 28.151 28.738 -0.118 0.000 1.704 131 Q HN 0.596 nan 8.270 nan 0.000 0.563 132 A N 4.093 126.849 122.820 -0.106 0.000 3.007 132 A HA 0.500 4.820 4.320 0.000 0.000 0.314 132 A C -0.805 176.599 177.584 -0.300 0.000 1.153 132 A CA -0.136 51.768 52.037 -0.222 0.000 0.780 132 A CB 0.220 19.030 19.000 -0.317 0.000 1.258 132 A HN 0.611 nan 8.150 nan 0.000 0.460 133 Q N 0.446 120.158 119.800 -0.147 0.000 3.242 133 Q HA -0.164 4.176 4.340 0.000 0.000 0.024 133 Q C -1.198 174.782 176.000 -0.034 0.000 1.714 133 Q CA 1.308 57.053 55.803 -0.098 0.000 0.238 133 Q CB -0.009 28.638 28.738 -0.152 0.000 0.593 133 Q HN 1.307 nan 8.270 nan 0.000 0.322 134 R N 0.378 120.912 120.500 0.057 0.000 2.524 134 R HA 0.273 4.613 4.340 0.000 0.000 0.163 134 R C -2.919 173.435 176.300 0.090 0.000 1.269 134 R CA -0.729 55.439 56.100 0.114 0.000 0.847 134 R CB -0.480 29.851 30.300 0.053 0.000 1.381 134 R HN 0.336 nan 8.270 nan 0.000 0.552 135 P HA -0.124 nan 4.420 nan 0.000 0.251 135 P C -0.187 177.150 177.300 0.063 0.000 1.154 135 P CA 0.545 63.689 63.100 0.074 0.000 0.805 135 P CB 0.515 32.264 31.700 0.082 0.000 0.759 136 E N 4.545 124.773 120.200 0.048 0.000 2.220 136 E HA 0.016 4.366 4.350 0.000 0.000 0.272 136 E C -0.165 176.456 176.600 0.036 0.000 1.099 136 E CA 0.362 56.785 56.400 0.038 0.000 0.907 136 E CB 0.272 29.994 29.700 0.037 0.000 1.022 136 E HN 0.320 nan 8.360 nan 0.000 0.428 137 K N 3.326 123.746 120.400 0.034 0.000 2.156 137 K HA 0.452 4.772 4.320 0.000 0.000 0.250 137 K C -0.156 176.460 176.600 0.026 0.000 0.955 137 K CA -0.843 55.463 56.287 0.033 0.000 0.855 137 K CB 1.536 34.060 32.500 0.040 0.000 1.101 137 K HN 0.318 nan 8.250 nan 0.000 0.434 138 L N 2.854 124.091 121.223 0.024 0.000 2.272 138 L HA 0.398 4.738 4.340 0.000 0.000 0.284 138 L C -0.034 176.846 176.870 0.018 0.000 1.045 138 L CA 0.314 55.166 54.840 0.020 0.000 0.842 138 L CB 0.781 42.850 42.059 0.018 0.000 1.224 138 L HN 0.997 nan 8.230 nan 0.000 0.430 139 E N 0.000 120.209 120.200 0.015 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440