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 3or9_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 1.612 121.209 119.600 -0.004 0.000 2.629 2 M HA -0.052 4.428 4.480 -0.000 0.000 0.257 2 M C 1.697 177.994 176.300 -0.005 0.000 1.071 2 M CA 1.014 56.312 55.300 -0.003 0.000 1.077 2 M CB -0.520 32.079 32.600 -0.001 0.000 1.423 2 M HN 0.520 nan 8.290 nan 0.000 0.508 3 Q N 0.410 120.207 119.800 -0.006 0.000 2.226 3 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 3 Q C 0.253 176.247 176.000 -0.011 0.000 0.975 3 Q CA 0.810 56.609 55.803 -0.008 0.000 0.866 3 Q CB -0.001 28.732 28.738 -0.009 0.000 0.915 3 Q HN 0.340 nan 8.270 nan 0.000 0.440 4 D N -0.807 119.586 120.400 -0.013 0.000 2.389 4 D HA 0.114 4.754 4.640 -0.000 0.000 0.256 4 D C -2.042 174.249 176.300 -0.015 0.000 1.239 4 D CA -2.177 51.813 54.000 -0.017 0.000 0.925 4 D CB 1.465 42.250 40.800 -0.025 0.000 1.145 4 D HN -0.163 nan 8.370 nan 0.000 0.542 5 P HA -0.047 nan 4.420 nan 0.000 0.217 5 P C 1.761 179.055 177.300 -0.010 0.000 1.154 5 P CA 0.191 63.287 63.100 -0.007 0.000 0.841 5 P CB 0.692 32.390 31.700 -0.003 0.000 0.790 6 I N 1.241 121.802 120.570 -0.014 0.000 2.118 6 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 6 I C 2.642 178.744 176.117 -0.024 0.000 1.070 6 I CA 1.570 62.859 61.300 -0.018 0.000 1.327 6 I CB -2.191 35.794 38.000 -0.025 0.000 1.034 6 I HN -0.064 nan 8.210 nan 0.000 0.405 7 A N 0.697 123.498 122.820 -0.031 0.000 1.884 7 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 7 A C 2.241 179.812 177.584 -0.023 0.000 1.197 7 A CA 2.371 54.387 52.037 -0.034 0.000 0.637 7 A CB -1.072 17.905 19.000 -0.038 0.000 0.827 7 A HN 0.556 nan 8.150 nan 0.000 0.450 8 D N -0.752 119.638 120.400 -0.016 0.000 2.127 8 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 8 D C 1.941 178.238 176.300 -0.005 0.000 1.000 8 D CA 2.090 56.085 54.000 -0.009 0.000 0.839 8 D CB -0.294 40.503 40.800 -0.005 0.000 0.955 8 D HN 0.469 nan 8.370 nan 0.000 0.446 9 M N 0.439 120.037 119.600 -0.003 0.000 2.352 9 M HA -0.285 4.195 4.480 -0.000 0.000 0.260 9 M C 2.514 178.814 176.300 -0.001 0.000 1.068 9 M CA 1.764 57.066 55.300 0.003 0.000 1.082 9 M CB -0.424 32.177 32.600 0.003 0.000 1.262 9 M HN 0.106 nan 8.290 nan 0.000 0.444 10 L N -1.126 120.089 121.223 -0.013 0.000 1.997 10 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 10 L C 2.550 179.412 176.870 -0.014 0.000 1.074 10 L CA 2.358 57.186 54.840 -0.021 0.000 0.763 10 L CB -1.640 40.397 42.059 -0.036 0.000 0.890 10 L HN 0.478 nan 8.230 nan 0.000 0.434 11 T N -0.950 113.596 114.554 -0.013 0.000 2.746 11 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 11 T C 2.064 176.765 174.700 0.001 0.000 1.039 11 T CA 1.353 63.448 62.100 -0.009 0.000 1.142 11 T CB -0.068 68.794 68.868 -0.010 0.000 0.866 11 T HN 0.202 nan 8.240 nan 0.000 0.444 12 R N -0.065 120.438 120.500 0.005 0.000 2.103 12 R HA -0.040 4.300 4.340 -0.000 0.000 0.242 12 R C 2.342 178.655 176.300 0.022 0.000 1.142 12 R CA 1.540 57.648 56.100 0.014 0.000 0.960 12 R CB -0.350 29.959 30.300 0.015 0.000 0.858 12 R HN 0.461 nan 8.270 nan 0.000 0.439 13 I N -0.324 120.258 120.570 0.020 0.000 2.113 13 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 13 I C 2.676 178.807 176.117 0.022 0.000 1.070 13 I CA 1.300 62.617 61.300 0.028 0.000 1.332 13 I CB -0.360 37.652 38.000 0.020 0.000 1.044 13 I HN 0.209 nan 8.210 nan 0.000 0.402 14 R N 1.258 121.761 120.500 0.006 0.000 2.132 14 R HA -0.249 4.091 4.340 -0.000 0.000 0.233 14 R C 2.150 178.456 176.300 0.009 0.000 1.125 14 R CA 2.562 58.661 56.100 -0.001 0.000 0.914 14 R CB -0.351 29.944 30.300 -0.009 0.000 0.845 14 R HN 0.295 nan 8.270 nan 0.000 0.431 15 N N -0.418 118.289 118.700 0.012 0.000 2.247 15 N HA -0.146 4.594 4.740 -0.000 0.000 0.189 15 N C 1.478 177.007 175.510 0.033 0.000 1.009 15 N CA 1.458 54.519 53.050 0.018 0.000 0.872 15 N CB -0.628 37.869 38.487 0.016 0.000 0.980 15 N HN 0.510 nan 8.380 nan 0.000 0.436 16 G N 0.496 109.321 108.800 0.042 0.000 2.404 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.213 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.213 16 G C 1.386 176.347 174.900 0.103 0.000 1.189 16 G CA 0.230 45.372 45.100 0.069 0.000 0.796 16 G HN 0.192 nan 8.290 nan 0.000 0.532 17 Q N 0.661 120.503 119.800 0.070 0.000 2.077 17 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 17 Q C 3.030 179.037 176.000 0.012 0.000 0.989 17 Q CA 1.560 57.370 55.803 0.012 0.000 0.853 17 Q CB -0.770 27.927 28.738 -0.069 0.000 0.907 17 Q HN 0.412 nan 8.270 nan 0.000 0.418 18 A N 1.343 124.172 122.820 0.016 0.000 1.896 18 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 18 A C 1.977 179.593 177.584 0.053 0.000 1.206 18 A CA 2.333 54.383 52.037 0.022 0.000 0.647 18 A CB -0.712 18.300 19.000 0.020 0.000 0.828 18 A HN 0.398 nan 8.150 nan 0.000 0.455 19 A N -1.276 121.590 122.820 0.076 0.000 2.640 19 A HA 0.357 4.677 4.320 -0.000 0.000 0.282 19 A C 0.588 178.248 177.584 0.127 0.000 1.357 19 A CA 0.197 52.283 52.037 0.081 0.000 0.946 19 A CB -1.042 17.994 19.000 0.059 0.000 1.065 19 A HN 0.610 nan 8.150 nan 0.000 0.541 20 N N 0.060 118.889 118.700 0.214 0.000 2.693 20 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 20 N C -0.156 175.475 175.510 0.202 0.000 1.033 20 N CA 0.608 53.891 53.050 0.388 0.000 0.747 20 N CB -0.289 38.364 38.487 0.275 0.000 0.964 20 N HN 0.424 nan 8.380 nan 0.000 0.540 21 K N 0.320 120.841 120.400 0.202 0.000 2.202 21 K HA 0.329 4.648 4.320 -0.000 0.000 0.264 21 K C 0.854 177.488 176.600 0.056 0.000 1.010 21 K CA 0.315 56.655 56.287 0.090 0.000 0.940 21 K CB 1.274 33.824 32.500 0.083 0.000 0.983 21 K HN 0.205 nan 8.250 nan 0.000 0.475 22 A N 1.796 124.595 122.820 -0.034 0.000 2.035 22 A HA 0.308 4.628 4.320 -0.000 0.000 0.208 22 A C 0.400 177.982 177.584 -0.005 0.000 1.206 22 A CA 0.827 52.814 52.037 -0.084 0.000 0.773 22 A CB 0.283 19.203 19.000 -0.133 0.000 0.878 22 A HN 0.609 nan 8.150 nan 0.000 0.469 23 A N -0.815 122.010 122.820 0.008 0.000 2.401 23 A HA 0.670 4.990 4.320 -0.000 0.000 0.310 23 A C -1.236 176.366 177.584 0.029 0.000 1.075 23 A CA -0.422 51.625 52.037 0.016 0.000 0.746 23 A CB 1.655 20.654 19.000 -0.002 0.000 1.277 23 A HN 0.430 nan 8.150 nan 0.000 0.425 24 V N 1.665 121.599 119.914 0.032 0.000 2.577 24 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 24 V C 0.145 176.256 176.094 0.028 0.000 1.042 24 V CA 0.023 62.344 62.300 0.035 0.000 0.872 24 V CB 2.132 33.982 31.823 0.046 0.000 0.998 24 V HN 1.220 nan 8.190 nan 0.000 0.423 25 T N 3.445 118.013 114.554 0.023 0.000 2.918 25 T HA 0.933 5.283 4.350 -0.000 0.000 0.286 25 T C -0.652 174.061 174.700 0.022 0.000 1.026 25 T CA -0.715 61.397 62.100 0.021 0.000 1.031 25 T CB 1.911 70.788 68.868 0.015 0.000 1.046 25 T HN 1.081 nan 8.240 nan 0.000 0.479 26 M N -0.070 119.544 119.600 0.023 0.000 2.529 26 M HA 0.458 4.938 4.480 -0.000 0.000 0.291 26 M C -3.404 172.909 176.300 0.021 0.000 1.093 26 M CA -1.557 53.756 55.300 0.021 0.000 0.890 26 M CB 1.307 33.920 32.600 0.021 0.000 1.794 26 M HN 0.307 nan 8.290 nan 0.000 0.524 27 P HA 0.081 nan 4.420 nan 0.000 0.264 27 P C -0.838 176.474 177.300 0.020 0.000 1.179 27 P CA 0.355 63.465 63.100 0.017 0.000 0.763 27 P CB 0.818 32.526 31.700 0.012 0.000 0.806 28 S N 1.796 117.510 115.700 0.023 0.000 2.681 28 S HA 0.767 5.237 4.470 -0.000 0.000 0.299 28 S C -0.601 174.010 174.600 0.019 0.000 1.113 28 S CA -0.247 57.968 58.200 0.026 0.000 1.013 28 S CB 0.461 63.683 63.200 0.037 0.000 1.076 28 S HN 0.521 nan 8.310 nan 0.000 0.534 29 S N 1.931 117.641 115.700 0.017 0.000 2.547 29 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 29 S C 0.253 174.856 174.600 0.006 0.000 1.150 29 S CA -0.828 57.378 58.200 0.010 0.000 0.850 29 S CB 1.308 64.512 63.200 0.007 0.000 1.118 29 S HN 0.578 nan 8.310 nan 0.000 0.461 30 K N 0.746 121.147 120.400 0.002 0.000 2.077 30 K HA -0.134 4.186 4.320 -0.000 0.000 0.213 30 K C 1.813 178.407 176.600 -0.011 0.000 1.051 30 K CA 1.785 58.068 56.287 -0.006 0.000 0.929 30 K CB -1.108 31.388 32.500 -0.007 0.000 0.715 30 K HN 0.621 nan 8.250 nan 0.000 0.451 31 L N 1.814 123.034 121.223 -0.006 0.000 2.017 31 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 31 L C 2.042 178.908 176.870 -0.006 0.000 1.073 31 L CA 1.830 56.666 54.840 -0.006 0.000 0.745 31 L CB -0.534 41.523 42.059 -0.002 0.000 0.894 31 L HN 0.079 nan 8.230 nan 0.000 0.432 32 K N -0.890 119.510 120.400 -0.000 0.000 2.052 32 K HA -0.241 4.079 4.320 -0.000 0.000 0.215 32 K C 1.958 178.562 176.600 0.006 0.000 1.053 32 K CA 2.183 58.474 56.287 0.007 0.000 0.934 32 K CB -0.793 31.716 32.500 0.016 0.000 0.717 32 K HN 0.283 nan 8.250 nan 0.000 0.450 33 V N 1.247 121.160 119.914 -0.001 0.000 2.219 33 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 33 V C 2.420 178.479 176.094 -0.059 0.000 1.053 33 V CA 2.234 64.517 62.300 -0.028 0.000 1.009 33 V CB -0.877 30.918 31.823 -0.047 0.000 0.636 33 V HN 0.497 nan 8.190 nan 0.000 0.445 34 A N -0.424 122.363 122.820 -0.055 0.000 1.927 34 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 34 A C 2.141 179.704 177.584 -0.035 0.000 1.185 34 A CA 2.526 54.530 52.037 -0.055 0.000 0.639 34 A CB -0.713 18.265 19.000 -0.035 0.000 0.820 34 A HN 0.550 nan 8.150 nan 0.000 0.451 35 I N -0.605 119.955 120.570 -0.016 0.000 2.069 35 I HA -0.359 3.811 4.170 -0.000 0.000 0.237 35 I C 3.064 179.188 176.117 0.012 0.000 1.053 35 I CA 1.338 62.637 61.300 -0.002 0.000 1.311 35 I CB -0.758 37.242 38.000 -0.001 0.000 1.030 35 I HN 0.421 nan 8.210 nan 0.000 0.398 36 A N 1.209 124.042 122.820 0.022 0.000 1.881 36 A HA -0.380 3.940 4.320 -0.000 0.000 0.219 36 A C 2.139 179.753 177.584 0.051 0.000 1.215 36 A CA 2.634 54.707 52.037 0.061 0.000 0.648 36 A CB -1.416 17.644 19.000 0.100 0.000 0.832 36 A HN 0.647 nan 8.150 nan 0.000 0.455 37 N N 0.097 118.779 118.700 -0.031 0.000 2.103 37 N HA -0.240 4.500 4.740 -0.000 0.000 0.200 37 N C 1.731 177.246 175.510 0.008 0.000 1.016 37 N CA 2.967 55.976 53.050 -0.069 0.000 0.890 37 N CB -0.595 37.811 38.487 -0.134 0.000 1.075 37 N HN 0.263 nan 8.380 nan 0.000 0.506 38 V N 1.902 121.826 119.914 0.016 0.000 2.282 38 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 38 V C 2.703 178.860 176.094 0.105 0.000 1.057 38 V CA 1.789 64.119 62.300 0.050 0.000 1.032 38 V CB -0.620 31.229 31.823 0.043 0.000 0.645 38 V HN 0.316 nan 8.190 nan 0.000 0.447 39 L N -0.227 121.065 121.223 0.114 0.000 2.013 39 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 39 L C 2.569 179.556 176.870 0.194 0.000 1.073 39 L CA 2.362 57.316 54.840 0.190 0.000 0.753 39 L CB -0.774 41.368 42.059 0.139 0.000 0.890 39 L HN 0.354 nan 8.230 nan 0.000 0.432 40 K N 0.689 121.174 120.400 0.142 0.000 1.969 40 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 40 K C 1.762 178.409 176.600 0.079 0.000 1.048 40 K CA 1.947 58.308 56.287 0.123 0.000 0.948 40 K CB -0.122 32.478 32.500 0.167 0.000 0.726 40 K HN -0.006 nan 8.250 nan 0.000 0.442 41 E N 0.496 120.738 120.200 0.069 0.000 2.461 41 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 41 E C 0.148 176.764 176.600 0.028 0.000 1.129 41 E CA 0.459 56.882 56.400 0.039 0.000 0.902 41 E CB 0.227 29.945 29.700 0.031 0.000 0.963 41 E HN 0.265 nan 8.360 nan 0.000 0.503 42 E N -1.838 118.390 120.200 0.046 0.000 2.601 42 E HA 0.217 4.567 4.350 -0.000 0.000 0.219 42 E C 0.962 177.443 176.600 -0.198 0.000 0.964 42 E CA 0.424 56.836 56.400 0.020 0.000 1.050 42 E CB 1.179 30.995 29.700 0.193 0.000 1.068 42 E HN 0.249 nan 8.360 nan 0.000 0.496 43 G N 0.933 109.623 108.800 -0.183 0.000 2.238 43 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 43 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 43 G C 0.752 175.451 174.900 -0.337 0.000 0.996 43 G CA 0.001 44.898 45.100 -0.338 0.000 0.632 43 G HN 0.228 nan 8.290 nan 0.000 0.503 44 F N 1.760 121.700 119.950 -0.017 0.000 2.748 44 F HA 0.440 4.967 4.527 -0.000 0.000 0.299 44 F C 1.471 177.273 175.800 0.004 0.000 1.154 44 F CA 1.105 59.096 58.000 -0.015 0.000 1.446 44 F CB 0.098 39.094 39.000 -0.007 0.000 1.112 44 F HN 0.422 nan 8.300 nan 0.000 0.584 45 I N -4.353 116.302 120.570 0.142 0.000 3.004 45 I HA 0.311 4.481 4.170 -0.000 0.000 0.305 45 I C 0.707 176.868 176.117 0.073 0.000 1.312 45 I CA -0.943 60.425 61.300 0.113 0.000 0.992 45 I CB 1.822 39.900 38.000 0.130 0.000 1.282 45 I HN -0.231 nan 8.210 nan 0.000 0.449 46 E N 1.811 122.048 120.200 0.061 0.000 2.031 46 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 46 E C -0.382 176.245 176.600 0.045 0.000 0.994 46 E CA 1.981 58.403 56.400 0.036 0.000 0.800 46 E CB 0.307 30.020 29.700 0.022 0.000 0.752 46 E HN 0.865 nan 8.360 nan 0.000 0.447 47 D N -1.712 118.716 120.400 0.047 0.000 2.728 47 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 47 D C -0.175 176.158 176.300 0.056 0.000 1.225 47 D CA -0.592 53.450 54.000 0.070 0.000 0.748 47 D CB -0.304 40.481 40.800 -0.025 0.000 1.326 47 D HN 0.052 nan 8.370 nan 0.000 0.426 48 F N 0.242 120.207 119.950 0.025 0.000 2.378 48 F HA 0.651 5.178 4.527 -0.000 0.000 0.290 48 F C 0.195 176.006 175.800 0.018 0.000 1.282 48 F CA -0.153 57.861 58.000 0.022 0.000 1.278 48 F CB 0.210 39.223 39.000 0.020 0.000 1.364 48 F HN 0.525 nan 8.300 nan 0.000 0.514 49 K N 0.349 120.691 120.400 -0.097 0.000 2.479 49 K HA 0.265 4.585 4.320 -0.000 0.000 0.320 49 K C -2.178 174.445 176.600 0.040 0.000 1.255 49 K CA -0.408 55.743 56.287 -0.227 0.000 1.151 49 K CB 1.471 33.833 32.500 -0.229 0.000 1.421 49 K HN 0.728 nan 8.250 nan 0.000 0.448 50 V N 3.650 123.630 119.914 0.109 0.000 2.304 50 V HA 0.302 4.422 4.120 -0.000 0.000 0.262 50 V C -0.469 175.653 176.094 0.047 0.000 1.061 50 V CA 0.105 62.466 62.300 0.103 0.000 0.872 50 V CB 1.007 32.913 31.823 0.139 0.000 1.077 50 V HN 0.661 nan 8.190 nan 0.000 0.480 51 E N 4.977 125.193 120.200 0.026 0.000 2.598 51 E HA 0.495 4.845 4.350 -0.000 0.000 0.233 51 E C 0.466 177.075 176.600 0.015 0.000 1.173 51 E CA 0.316 56.723 56.400 0.011 0.000 1.473 51 E CB 0.785 30.483 29.700 -0.003 0.000 1.398 51 E HN 0.890 nan 8.360 nan 0.000 0.431 52 G N -0.752 108.061 108.800 0.022 0.000 3.140 52 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 52 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 52 G C -0.277 174.633 174.900 0.018 0.000 1.370 52 G CA -0.483 44.628 45.100 0.018 0.000 1.014 52 G HN 0.064 nan 8.290 nan 0.000 0.541 53 D N -1.745 118.665 120.400 0.015 0.000 3.000 53 D HA 0.091 4.731 4.640 -0.000 0.000 0.190 53 D C 1.624 177.932 176.300 0.013 0.000 1.503 53 D CA 0.861 54.869 54.000 0.014 0.000 1.496 53 D CB 0.078 40.884 40.800 0.010 0.000 1.163 53 D HN 0.404 nan 8.370 nan 0.000 0.231 54 T N -0.484 114.076 114.554 0.011 0.000 3.014 54 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 54 T C 0.167 174.873 174.700 0.010 0.000 1.060 54 T CA 0.345 62.451 62.100 0.010 0.000 1.040 54 T CB 0.188 69.060 68.868 0.008 0.000 0.971 54 T HN -0.130 nan 8.240 nan 0.000 0.497 55 K N 2.284 122.691 120.400 0.011 0.000 2.954 55 K HA 0.348 4.668 4.320 -0.000 0.000 0.171 55 K C -2.894 173.715 176.600 0.014 0.000 1.079 55 K CA -1.606 54.688 56.287 0.011 0.000 0.908 55 K CB 1.548 34.053 32.500 0.009 0.000 1.142 55 K HN 0.132 nan 8.250 nan 0.000 0.613 56 P HA -0.157 nan 4.420 nan 0.000 0.255 56 P C -0.646 176.669 177.300 0.025 0.000 1.151 56 P CA 0.478 63.593 63.100 0.024 0.000 0.767 56 P CB 0.407 32.123 31.700 0.026 0.000 0.736 57 E N 4.139 124.355 120.200 0.026 0.000 2.070 57 E HA 0.185 4.535 4.350 -0.000 0.000 0.261 57 E C -0.495 176.125 176.600 0.034 0.000 0.926 57 E CA -0.653 55.761 56.400 0.025 0.000 0.760 57 E CB -0.043 29.668 29.700 0.018 0.000 1.133 57 E HN 0.224 nan 8.360 nan 0.000 0.420 58 L N 3.247 124.496 121.223 0.043 0.000 2.514 58 L HA 0.213 4.553 4.340 -0.000 0.000 0.280 58 L C -0.181 176.719 176.870 0.050 0.000 1.223 58 L CA 1.032 55.908 54.840 0.061 0.000 0.864 58 L CB 0.609 42.706 42.059 0.064 0.000 1.118 58 L HN 0.682 nan 8.230 nan 0.000 0.494 59 E N 5.626 125.858 120.200 0.053 0.000 2.292 59 E HA 0.426 4.776 4.350 -0.000 0.000 0.272 59 E C -1.930 174.693 176.600 0.038 0.000 0.881 59 E CA -0.589 55.830 56.400 0.032 0.000 0.754 59 E CB 1.772 31.475 29.700 0.005 0.000 1.201 59 E HN 0.639 nan 8.360 nan 0.000 0.425 60 L N 2.240 123.487 121.223 0.041 0.000 2.362 60 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 60 L C -0.217 176.678 176.870 0.041 0.000 1.002 60 L CA -0.897 53.976 54.840 0.054 0.000 0.818 60 L CB 2.350 44.455 42.059 0.076 0.000 1.298 60 L HN 0.467 nan 8.230 nan 0.000 0.420 61 T N 3.780 118.357 114.554 0.039 0.000 2.781 61 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 61 T C 0.144 174.890 174.700 0.078 0.000 1.001 61 T CA -0.549 61.573 62.100 0.036 0.000 0.950 61 T CB 0.604 69.476 68.868 0.007 0.000 0.955 61 T HN 0.109 nan 8.240 nan 0.000 0.471 62 L N 3.158 124.449 121.223 0.113 0.000 2.472 62 L HA 0.434 4.774 4.340 -0.000 0.000 0.260 62 L C 0.723 177.734 176.870 0.235 0.000 1.209 62 L CA 0.308 55.265 54.840 0.195 0.000 0.817 62 L CB 0.033 42.277 42.059 0.309 0.000 1.106 62 L HN 0.561 nan 8.230 nan 0.000 0.479 63 K N 1.178 121.748 120.400 0.283 0.000 2.378 63 K HA 0.510 4.830 4.320 -0.000 0.000 0.252 63 K C -1.686 175.168 176.600 0.423 0.000 0.931 63 K CA -0.586 55.867 56.287 0.277 0.000 0.794 63 K CB 2.081 34.639 32.500 0.096 0.000 1.181 63 K HN 0.195 nan 8.250 nan 0.000 0.425 64 Y N 1.617 121.955 120.300 0.063 0.000 2.391 64 Y HA 0.304 4.854 4.550 -0.000 0.000 0.341 64 Y C -0.041 175.983 175.900 0.206 0.000 0.965 64 Y CA -1.126 57.039 58.100 0.107 0.000 1.067 64 Y CB 0.858 39.369 38.460 0.084 0.000 1.199 64 Y HN 0.552 nan 8.280 nan 0.000 0.450 65 F N 0.877 120.889 119.950 0.104 0.000 2.557 65 F HA 0.185 4.712 4.527 -0.000 0.000 0.203 65 F C 1.377 177.216 175.800 0.065 0.000 1.189 65 F CA 0.348 58.385 58.000 0.062 0.000 0.935 65 F CB -0.287 38.725 39.000 0.020 0.000 1.191 65 F HN 0.428 nan 8.300 nan 0.000 0.665 66 Q N 0.108 119.938 119.800 0.050 0.000 1.944 66 Q HA 0.189 4.529 4.340 -0.000 0.000 0.734 66 Q C 1.593 177.614 176.000 0.034 0.000 0.975 66 Q CA 1.274 57.033 55.803 -0.072 0.000 0.728 66 Q CB -1.294 27.363 28.738 -0.135 0.000 3.333 66 Q HN 0.582 nan 8.270 nan 0.000 0.236 67 G N 0.000 108.812 108.800 0.020 0.000 3.262 67 G HA2 0.103 4.063 3.960 -0.000 0.000 0.228 67 G HA3 0.103 4.063 3.960 -0.000 0.000 0.228 67 G C 0.133 175.059 174.900 0.043 0.000 1.197 67 G CA 0.007 45.131 45.100 0.039 0.000 0.819 67 G HN -0.104 nan 8.290 nan 0.000 0.531 68 K N -0.741 119.688 120.400 0.047 0.000 2.433 68 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 68 K C -0.458 176.103 176.600 -0.065 0.000 1.015 68 K CA -0.689 55.600 56.287 0.003 0.000 0.860 68 K CB 2.393 34.905 32.500 0.019 0.000 1.359 68 K HN 0.055 nan 8.250 nan 0.000 0.452 69 A N 0.521 123.213 122.820 -0.214 0.000 2.246 69 A HA 0.343 4.663 4.320 -0.000 0.000 0.291 69 A C 1.157 178.652 177.584 -0.148 0.000 1.103 69 A CA -0.402 51.382 52.037 -0.421 0.000 0.844 69 A CB 0.396 19.029 19.000 -0.611 0.000 1.136 69 A HN 0.375 nan 8.150 nan 0.000 0.500 70 V N -0.002 119.842 119.914 -0.116 0.000 2.453 70 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 70 V C 0.863 177.010 176.094 0.088 0.000 1.048 70 V CA 1.335 63.628 62.300 -0.011 0.000 1.049 70 V CB -0.328 31.490 31.823 -0.009 0.000 0.672 70 V HN 0.512 nan 8.190 nan 0.000 0.457 71 V N 1.303 121.259 119.914 0.070 0.000 2.276 71 V HA 0.131 4.251 4.120 -0.000 0.000 0.249 71 V C 1.409 177.517 176.094 0.023 0.000 1.160 71 V CA 0.041 62.393 62.300 0.087 0.000 1.042 71 V CB 0.100 31.944 31.823 0.035 0.000 1.224 71 V HN 0.448 nan 8.190 nan 0.000 0.496 72 E N 3.120 123.348 120.200 0.048 0.000 2.086 72 E HA -0.160 4.189 4.350 -0.000 0.000 0.200 72 E C 0.875 177.476 176.600 0.002 0.000 1.012 72 E CA 1.606 58.020 56.400 0.023 0.000 0.812 72 E CB 0.220 29.945 29.700 0.040 0.000 0.743 72 E HN 0.899 nan 8.360 nan 0.000 0.453 73 S N -1.424 114.270 115.700 -0.010 0.000 2.543 73 S HA 0.482 4.952 4.470 -0.000 0.000 0.274 73 S C -1.240 173.329 174.600 -0.051 0.000 1.149 73 S CA -1.049 57.138 58.200 -0.022 0.000 0.866 73 S CB 1.479 64.675 63.200 -0.007 0.000 1.111 73 S HN 0.129 nan 8.310 nan 0.000 0.457 74 I N 1.895 122.438 120.570 -0.046 0.000 2.517 74 I HA 0.489 4.659 4.170 -0.000 0.000 0.280 74 I C -1.422 174.672 176.117 -0.039 0.000 1.061 74 I CA -0.181 61.080 61.300 -0.065 0.000 1.091 74 I CB 1.602 39.550 38.000 -0.086 0.000 1.205 74 I HN 0.717 nan 8.210 nan 0.000 0.459 75 Q N 5.551 125.339 119.800 -0.019 0.000 2.266 75 Q HA 0.518 4.858 4.340 -0.000 0.000 0.261 75 Q C -0.459 175.489 176.000 -0.086 0.000 0.985 75 Q CA -0.726 55.057 55.803 -0.034 0.000 0.873 75 Q CB 2.241 30.977 28.738 -0.002 0.000 1.306 75 Q HN 0.457 nan 8.270 nan 0.000 0.447 76 R N 1.502 121.940 120.500 -0.104 0.000 2.357 76 R HA 0.377 4.716 4.340 -0.000 0.000 0.296 76 R C -0.075 176.097 176.300 -0.213 0.000 1.052 76 R CA 0.031 56.048 56.100 -0.138 0.000 0.988 76 R CB 0.703 30.944 30.300 -0.099 0.000 1.025 76 R HN 0.475 nan 8.270 nan 0.000 0.469 77 V N 1.546 121.288 119.914 -0.286 0.000 3.793 77 V HA 0.151 4.270 4.120 -0.000 0.000 0.191 77 V C 0.655 176.605 176.094 -0.239 0.000 1.187 77 V CA -0.010 62.078 62.300 -0.352 0.000 1.444 77 V CB -0.606 30.868 31.823 -0.581 0.000 1.591 77 V HN 0.811 nan 8.190 nan 0.000 0.465 78 S N 1.892 117.449 115.700 -0.238 0.000 2.575 78 S HA 0.103 4.573 4.470 -0.000 0.000 0.295 78 S C 0.011 174.513 174.600 -0.163 0.000 1.267 78 S CA -0.014 58.055 58.200 -0.219 0.000 1.074 78 S CB -0.419 62.617 63.200 -0.272 0.000 0.829 78 S HN 0.549 nan 8.310 nan 0.000 0.497 79 R N 4.625 125.042 120.500 -0.139 0.000 2.912 79 R HA 0.554 4.894 4.340 -0.000 0.000 0.262 79 R C -2.295 173.958 176.300 -0.079 0.000 1.057 79 R CA -2.210 53.833 56.100 -0.097 0.000 0.981 79 R CB 0.239 30.489 30.300 -0.083 0.000 1.201 79 R HN 0.242 nan 8.270 nan 0.000 0.484 80 P HA -0.169 nan 4.420 nan 0.000 0.218 80 P C 1.148 178.428 177.300 -0.033 0.000 1.148 80 P CA 1.763 64.843 63.100 -0.034 0.000 0.822 80 P CB -0.109 31.578 31.700 -0.023 0.000 0.784 81 G N -0.488 108.288 108.800 -0.039 0.000 2.471 81 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 81 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 81 G C 0.722 175.598 174.900 -0.040 0.000 1.125 81 G CA 0.197 45.276 45.100 -0.034 0.000 0.775 81 G HN 0.359 nan 8.290 nan 0.000 0.548 82 L N 0.442 121.629 121.223 -0.060 0.000 2.722 82 L HA 0.288 4.628 4.340 -0.000 0.000 0.244 82 L C -1.069 175.724 176.870 -0.128 0.000 1.023 82 L CA -0.800 53.996 54.840 -0.074 0.000 0.988 82 L CB 0.671 42.691 42.059 -0.066 0.000 1.245 82 L HN -0.053 nan 8.230 nan 0.000 0.508 83 R N 3.372 123.777 120.500 -0.158 0.000 2.594 83 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 83 R C -0.405 175.608 176.300 -0.478 0.000 1.074 83 R CA -0.359 55.542 56.100 -0.331 0.000 1.105 83 R CB 1.157 31.250 30.300 -0.344 0.000 1.008 83 R HN 0.396 nan 8.270 nan 0.000 0.472 84 I N 3.725 123.924 120.570 -0.619 0.000 2.447 84 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 84 I C -0.752 175.034 176.117 -0.550 0.000 1.023 84 I CA -0.931 60.086 61.300 -0.472 0.000 1.083 84 I CB 1.193 39.044 38.000 -0.248 0.000 1.245 84 I HN 0.484 nan 8.210 nan 0.000 0.434 85 Y N 4.827 125.120 120.300 -0.011 0.000 2.326 85 Y HA 0.501 5.051 4.550 -0.000 0.000 0.329 85 Y C 0.087 175.989 175.900 0.003 0.000 0.973 85 Y CA -0.991 57.106 58.100 -0.004 0.000 1.162 85 Y CB 1.918 40.375 38.460 -0.005 0.000 1.147 85 Y HN 0.339 nan 8.280 nan 0.000 0.456 86 K N 2.003 122.486 120.400 0.139 0.000 2.156 86 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 86 K C 0.473 177.122 176.600 0.081 0.000 0.950 86 K CA -0.826 55.516 56.287 0.091 0.000 0.849 86 K CB 1.389 33.931 32.500 0.069 0.000 1.100 86 K HN 0.586 nan 8.250 nan 0.000 0.434 87 R N 1.516 122.051 120.500 0.058 0.000 2.072 87 R HA -0.037 4.303 4.340 -0.000 0.000 0.221 87 R C 0.821 177.142 176.300 0.035 0.000 1.166 87 R CA 1.967 58.091 56.100 0.041 0.000 0.917 87 R CB 0.053 30.370 30.300 0.030 0.000 0.815 87 R HN 0.729 nan 8.270 nan 0.000 0.444 88 K N -1.945 118.473 120.400 0.030 0.000 3.074 88 K HA 0.074 4.394 4.320 -0.000 0.000 0.199 88 K C 1.031 177.644 176.600 0.022 0.000 2.101 88 K CA 0.436 56.739 56.287 0.025 0.000 1.479 88 K CB -0.162 32.349 32.500 0.019 0.000 2.392 88 K HN -0.056 nan 8.250 nan 0.000 0.591 89 D N 2.138 122.549 120.400 0.018 0.000 2.263 89 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 89 D C 1.192 177.502 176.300 0.018 0.000 0.971 89 D CA 1.113 55.122 54.000 0.015 0.000 0.867 89 D CB 0.055 40.863 40.800 0.013 0.000 0.929 89 D HN 0.405 nan 8.370 nan 0.000 0.492 90 E N -0.101 120.114 120.200 0.025 0.000 2.481 90 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 90 E C 0.175 176.797 176.600 0.036 0.000 1.047 90 E CA -0.230 56.188 56.400 0.030 0.000 0.867 90 E CB 0.197 29.919 29.700 0.036 0.000 0.858 90 E HN 0.337 nan 8.360 nan 0.000 0.513 91 L N 3.896 125.140 121.223 0.034 0.000 2.615 91 L HA 0.038 4.378 4.340 -0.000 0.000 0.271 91 L C -1.913 174.974 176.870 0.028 0.000 1.183 91 L CA -1.221 53.642 54.840 0.039 0.000 0.933 91 L CB 0.001 42.080 42.059 0.033 0.000 1.199 91 L HN -0.091 nan 8.230 nan 0.000 0.487 92 P HA 0.145 nan 4.420 nan 0.000 0.281 92 P C -1.476 175.787 177.300 -0.063 0.000 1.252 92 P CA -0.592 62.509 63.100 0.001 0.000 0.778 92 P CB 0.722 32.466 31.700 0.074 0.000 0.895 93 K N 2.330 122.672 120.400 -0.095 0.000 2.367 93 K HA 0.441 4.761 4.320 -0.000 0.000 0.263 93 K C -0.560 175.936 176.600 -0.173 0.000 1.000 93 K CA -1.011 55.212 56.287 -0.106 0.000 0.891 93 K CB 1.008 33.474 32.500 -0.056 0.000 1.117 93 K HN 0.065 nan 8.250 nan 0.000 0.443 94 V N 5.400 125.179 119.914 -0.225 0.000 2.637 94 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 94 V C 1.059 177.073 176.094 -0.132 0.000 1.046 94 V CA -0.204 61.936 62.300 -0.266 0.000 1.066 94 V CB 0.152 31.799 31.823 -0.294 0.000 0.968 94 V HN 1.003 nan 8.190 nan 0.000 0.483 95 M N 3.037 122.568 119.600 -0.115 0.000 2.302 95 M HA -0.303 4.176 4.480 -0.000 0.000 0.200 95 M C 1.006 177.280 176.300 -0.042 0.000 0.366 95 M CA 0.745 56.010 55.300 -0.058 0.000 0.440 95 M CB -1.776 30.807 32.600 -0.029 0.000 1.475 95 M HN 1.349 nan 8.290 nan 0.000 0.905 96 A N -2.097 120.692 122.820 -0.052 0.000 2.767 96 A HA -0.120 4.200 4.320 -0.000 0.000 0.282 96 A C 1.606 179.174 177.584 -0.026 0.000 1.416 96 A CA 2.493 54.508 52.037 -0.036 0.000 0.932 96 A CB -1.907 17.079 19.000 -0.024 0.000 0.979 96 A HN 1.910 nan 8.150 nan 0.000 0.616 97 G N -2.617 106.166 108.800 -0.028 0.000 3.709 97 G HA2 0.077 4.037 3.960 -0.000 0.000 0.196 97 G HA3 0.077 4.037 3.960 -0.000 0.000 0.196 97 G C 0.123 175.025 174.900 0.002 0.000 1.177 97 G CA -0.193 44.899 45.100 -0.013 0.000 0.906 97 G HN 1.377 nan 8.290 nan 0.000 0.416 98 L N 1.942 123.170 121.223 0.008 0.000 2.433 98 L HA 0.596 4.936 4.340 -0.000 0.000 0.284 98 L C 0.909 177.818 176.870 0.065 0.000 1.120 98 L CA 0.212 55.070 54.840 0.030 0.000 0.879 98 L CB -0.072 42.000 42.059 0.023 0.000 1.232 98 L HN 1.299 nan 8.230 nan 0.000 0.454 99 G N 3.155 112.029 108.800 0.123 0.000 2.539 99 G HA2 0.100 4.060 3.960 -0.000 0.000 0.686 99 G HA3 0.100 4.060 3.960 -0.000 0.000 0.686 99 G C -1.024 173.928 174.900 0.087 0.000 1.258 99 G CA -0.447 44.766 45.100 0.188 0.000 0.846 99 G HN 0.774 nan 8.290 nan 0.000 0.647 100 I N -1.918 118.683 120.570 0.053 0.000 3.206 100 I HA 0.979 5.149 4.170 -0.000 0.000 0.313 100 I C 0.279 176.391 176.117 -0.008 0.000 1.103 100 I CA -1.285 60.032 61.300 0.028 0.000 0.985 100 I CB 2.340 40.395 38.000 0.092 0.000 1.240 100 I HN 1.669 nan 8.210 nan 0.000 0.464 101 A N 2.042 124.881 122.820 0.032 0.000 2.545 101 A HA 0.630 4.950 4.320 -0.000 0.000 0.300 101 A C -0.596 177.042 177.584 0.090 0.000 1.252 101 A CA -0.596 51.511 52.037 0.115 0.000 0.753 101 A CB 0.596 19.679 19.000 0.139 0.000 1.144 101 A HN 0.542 nan 8.150 nan 0.000 0.457 102 V N 3.632 123.584 119.914 0.063 0.000 2.450 102 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 102 V C 1.019 177.135 176.094 0.037 0.000 0.996 102 V CA 0.452 62.773 62.300 0.035 0.000 1.138 102 V CB -0.561 31.267 31.823 0.008 0.000 1.051 102 V HN 0.843 nan 8.190 nan 0.000 0.470 103 V N 2.836 122.776 119.914 0.043 0.000 3.109 103 V HA 0.861 4.981 4.120 -0.000 0.000 0.317 103 V C 0.104 176.218 176.094 0.033 0.000 1.074 103 V CA -0.221 62.104 62.300 0.041 0.000 1.033 103 V CB 2.118 33.972 31.823 0.052 0.000 1.111 103 V HN 0.723 nan 8.190 nan 0.000 0.458 104 S N 1.290 117.015 115.700 0.041 0.000 2.557 104 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 104 S C -0.390 174.236 174.600 0.044 0.000 1.116 104 S CA 0.133 58.355 58.200 0.037 0.000 0.992 104 S CB 1.270 64.492 63.200 0.037 0.000 1.028 104 S HN 1.610 nan 8.310 nan 0.000 0.484 105 T N 0.479 115.050 114.554 0.028 0.000 2.864 105 T HA 0.477 4.827 4.350 -0.000 0.000 0.289 105 T C 1.414 176.120 174.700 0.010 0.000 1.082 105 T CA -0.050 62.063 62.100 0.022 0.000 1.009 105 T CB 0.883 69.762 68.868 0.018 0.000 1.234 105 T HN 0.704 nan 8.240 nan 0.000 0.526 106 S N 0.167 115.868 115.700 0.002 0.000 2.383 106 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 106 S C 0.969 175.567 174.600 -0.003 0.000 1.030 106 S CA 0.681 58.879 58.200 -0.004 0.000 1.002 106 S CB -0.712 62.482 63.200 -0.010 0.000 0.829 106 S HN 0.716 nan 8.310 nan 0.000 0.467 107 K N 2.348 122.748 120.400 -0.000 0.000 3.000 107 K HA 0.480 4.800 4.320 -0.000 0.000 0.239 107 K C 0.586 177.186 176.600 -0.000 0.000 1.269 107 K CA 0.161 56.448 56.287 -0.001 0.000 1.220 107 K CB -0.016 32.484 32.500 -0.001 0.000 1.645 107 K HN 0.543 nan 8.250 nan 0.000 0.423 108 G N -0.300 108.500 108.800 -0.001 0.000 2.660 108 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.247 108 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.247 108 G C -0.767 174.134 174.900 0.003 0.000 1.328 108 G CA -1.014 44.085 45.100 -0.002 0.000 0.884 108 G HN 0.082 nan 8.290 nan 0.000 0.531 109 V N 1.529 121.442 119.914 -0.001 0.000 2.257 109 V HA 0.566 4.686 4.120 -0.000 0.000 0.269 109 V C 0.835 176.933 176.094 0.006 0.000 1.040 109 V CA 0.264 62.566 62.300 0.003 0.000 0.813 109 V CB 0.188 32.009 31.823 -0.003 0.000 1.065 109 V HN 0.729 nan 8.190 nan 0.000 0.457 110 M N 2.173 121.781 119.600 0.013 0.000 2.734 110 M HA 0.702 5.182 4.480 -0.000 0.000 0.264 110 M C 0.607 176.922 176.300 0.026 0.000 1.080 110 M CA -0.634 54.676 55.300 0.017 0.000 0.981 110 M CB 1.167 33.776 32.600 0.016 0.000 1.514 110 M HN 0.448 nan 8.290 nan 0.000 0.569 111 T N -2.537 112.035 114.554 0.030 0.000 2.910 111 T HA 0.260 4.610 4.350 -0.000 0.000 0.279 111 T C 0.591 175.312 174.700 0.035 0.000 0.989 111 T CA -0.278 61.845 62.100 0.038 0.000 0.968 111 T CB 0.836 69.732 68.868 0.046 0.000 1.135 111 T HN 0.782 nan 8.240 nan 0.000 0.562 112 D N 0.592 121.013 120.400 0.036 0.000 2.077 112 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 112 D C 2.026 178.338 176.300 0.021 0.000 0.989 112 D CA 0.931 54.949 54.000 0.029 0.000 0.831 112 D CB -0.616 40.197 40.800 0.021 0.000 0.979 112 D HN 0.624 nan 8.370 nan 0.000 0.449 113 R N 1.039 121.550 120.500 0.019 0.000 2.196 113 R HA -0.267 4.073 4.340 -0.000 0.000 0.244 113 R C 2.534 178.844 176.300 0.015 0.000 1.121 113 R CA 2.643 58.752 56.100 0.015 0.000 0.930 113 R CB -0.694 29.617 30.300 0.018 0.000 0.890 113 R HN 0.314 nan 8.270 nan 0.000 0.435 114 A N 0.215 123.046 122.820 0.019 0.000 1.848 114 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 114 A C 2.366 179.959 177.584 0.015 0.000 1.220 114 A CA 2.440 54.486 52.037 0.016 0.000 0.645 114 A CB -1.459 17.552 19.000 0.018 0.000 0.842 114 A HN 0.613 nan 8.150 nan 0.000 0.451 115 A N -0.823 122.008 122.820 0.019 0.000 1.940 115 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 115 A C 2.276 179.869 177.584 0.016 0.000 1.190 115 A CA 2.453 54.501 52.037 0.019 0.000 0.647 115 A CB -0.565 18.451 19.000 0.025 0.000 0.821 115 A HN 0.604 nan 8.150 nan 0.000 0.457 116 R N -0.848 119.662 120.500 0.016 0.000 2.092 116 R HA -0.113 4.226 4.340 -0.000 0.000 0.231 116 R C 2.420 178.726 176.300 0.010 0.000 1.119 116 R CA 1.492 57.600 56.100 0.013 0.000 0.970 116 R CB -0.244 30.063 30.300 0.012 0.000 0.864 116 R HN 0.739 nan 8.270 nan 0.000 0.440 117 Q N -0.552 119.253 119.800 0.009 0.000 2.050 117 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 117 Q C 1.930 177.934 176.000 0.007 0.000 0.980 117 Q CA 1.635 57.442 55.803 0.007 0.000 0.840 117 Q CB -0.097 28.645 28.738 0.007 0.000 0.898 117 Q HN 0.390 nan 8.270 nan 0.000 0.424 118 A N 0.332 123.157 122.820 0.008 0.000 2.248 118 A HA 0.140 4.460 4.320 -0.000 0.000 0.210 118 A C 1.352 178.940 177.584 0.006 0.000 1.174 118 A CA 0.816 52.857 52.037 0.006 0.000 0.750 118 A CB -0.720 18.284 19.000 0.007 0.000 0.780 118 A HN 0.495 nan 8.150 nan 0.000 0.478 119 G N -1.057 107.747 108.800 0.007 0.000 2.314 119 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.292 119 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.292 119 G C -0.156 174.749 174.900 0.007 0.000 1.059 119 G CA 0.781 45.885 45.100 0.007 0.000 0.982 119 G HN 1.477 nan 8.290 nan 0.000 0.505 120 L N -3.840 117.390 121.223 0.010 0.000 2.461 120 L HA 1.155 5.495 4.340 -0.000 0.000 0.242 120 L C 0.516 177.397 176.870 0.018 0.000 1.143 120 L CA -0.930 53.916 54.840 0.011 0.000 0.984 120 L CB 0.573 42.637 42.059 0.008 0.000 1.573 120 L HN 1.171 nan 8.230 nan 0.000 0.404 121 G N -2.944 105.869 108.800 0.021 0.000 2.608 121 G HA2 0.774 4.734 3.960 -0.000 0.000 0.291 121 G HA3 0.774 4.734 3.960 -0.000 0.000 0.291 121 G C -1.183 173.742 174.900 0.042 0.000 1.425 121 G CA -0.054 45.067 45.100 0.034 0.000 0.787 121 G HN 1.239 nan 8.290 nan 0.000 0.484 122 G N -1.258 107.584 108.800 0.069 0.000 2.588 122 G HA2 0.530 4.490 3.960 -0.000 0.000 0.281 122 G HA3 0.530 4.490 3.960 -0.000 0.000 0.281 122 G C -1.331 173.679 174.900 0.183 0.000 1.223 122 G CA -0.138 45.023 45.100 0.102 0.000 0.871 122 G HN 0.766 nan 8.290 nan 0.000 0.492 123 E N 0.535 120.870 120.200 0.225 0.000 2.194 123 E HA 0.374 4.724 4.350 -0.000 0.000 0.284 123 E C 0.315 176.939 176.600 0.039 0.000 1.035 123 E CA -0.695 55.817 56.400 0.187 0.000 0.836 123 E CB 0.713 30.556 29.700 0.239 0.000 1.070 123 E HN 0.543 nan 8.360 nan 0.000 0.401 124 I N 3.695 124.250 120.570 -0.025 0.000 2.260 124 I HA 0.120 4.290 4.170 -0.000 0.000 0.297 124 I C 0.540 176.602 176.117 -0.092 0.000 1.143 124 I CA -0.581 60.702 61.300 -0.030 0.000 1.271 124 I CB 0.083 38.081 38.000 -0.002 0.000 1.461 124 I HN 0.636 nan 8.210 nan 0.000 0.530 125 I N 5.450 125.985 120.570 -0.058 0.000 2.091 125 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 125 I C 1.359 177.403 176.117 -0.121 0.000 1.046 125 I CA 2.238 63.492 61.300 -0.076 0.000 1.306 125 I CB -0.387 37.589 38.000 -0.040 0.000 1.018 125 I HN 0.983 nan 8.210 nan 0.000 0.404 126 C N -4.122 115.115 119.300 -0.104 0.000 3.314 126 C HA 0.570 5.030 4.460 -0.000 0.000 0.344 126 C C -1.267 173.720 174.990 -0.006 0.000 1.461 126 C CA -1.387 57.545 59.018 -0.143 0.000 1.249 126 C CB 0.889 28.574 27.740 -0.092 0.000 1.632 126 C HN 0.154 nan 8.230 nan 0.000 0.452 127 Y N 0.476 120.727 120.300 -0.082 0.000 2.429 127 Y HA 0.793 5.343 4.550 0.000 0.000 0.342 127 Y C 0.119 175.933 175.900 -0.143 0.000 1.004 127 Y CA -1.313 56.731 58.100 -0.093 0.000 1.075 127 Y CB 1.912 40.330 38.460 -0.070 0.000 1.214 127 Y HN 0.754 nan 8.280 nan 0.000 0.455 128 V N 1.395 121.284 119.914 -0.042 0.000 2.841 128 V HA 1.004 5.124 4.120 -0.000 0.000 0.310 128 V C -0.332 175.605 176.094 -0.263 0.000 1.090 128 V CA -1.038 61.100 62.300 -0.270 0.000 0.930 128 V CB 1.407 32.873 31.823 -0.595 0.000 1.014 128 V HN 0.912 nan 8.190 nan 0.000 0.425 129 A N 0.000 122.688 122.820 -0.220 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 129 A CB 0.000 19.001 19.000 0.002 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486