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 1x9f_1_G DATA FIRST_RESID 3 DATA SEQUENCE HEHCcSEEDH RIVQKQWDIL WRDTESSKIK IGFGRLLLTK LAKDIPEVND DATA SEQUENCE LFKRVDIEHA EGPKFSAHAL RILNGLDLAI NLLDDPPALD AALDHLAHQH DATA SEQUENCE EVREGVQKAH FKKFGEILAT GLPQVLDDYD ALAWKScLKG ILTKISSRL 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.262 175.328 -0.110 0.000 0.993 3 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 4 E N 0.498 120.555 120.200 -0.239 0.000 2.516 4 E HA -0.009 4.341 4.350 0.000 0.000 0.199 4 E C 1.033 177.386 176.600 -0.412 0.000 1.069 4 E CA 0.667 56.855 56.400 -0.354 0.000 0.876 4 E CB -0.006 29.423 29.700 -0.452 0.000 0.843 4 E HN 0.519 nan 8.360 nan 0.000 0.530 5 H N -1.487 117.599 119.070 0.026 0.000 2.652 5 H HA 0.266 4.822 4.556 0.000 0.000 0.274 5 H C -0.300 175.041 175.328 0.022 0.000 1.021 5 H CA -0.386 55.667 56.048 0.010 0.000 1.187 5 H CB -0.008 29.750 29.762 -0.007 0.000 1.505 5 H HN 0.091 nan 8.280 nan 0.000 0.530 6 C N 1.396 120.757 119.300 0.102 0.000 2.273 6 C HA 0.256 4.716 4.460 0.000 0.000 0.328 6 C C 1.141 176.157 174.990 0.043 0.000 1.275 6 C CA -0.364 58.704 59.018 0.083 0.000 1.704 6 C CB -1.021 26.784 27.740 0.108 0.000 2.326 6 C HN 0.850 nan 8.230 nan 0.000 0.517 7 c N 5.511 124.127 118.600 0.027 0.000 3.514 7 c HA -0.111 4.459 4.570 0.000 0.000 0.286 7 c C 1.113 175.222 174.090 0.032 0.000 1.302 7 c CA 0.900 57.237 56.329 0.012 0.000 2.239 7 c CB -2.727 39.787 42.510 0.008 0.000 1.429 7 c HN 1.129 nan 8.230 nan 0.000 0.565 8 S N 1.511 117.211 115.700 0.001 0.000 2.633 8 S HA 0.343 4.813 4.470 0.000 0.000 0.257 8 S C 1.280 175.814 174.600 -0.109 0.000 1.265 8 S CA 0.288 58.475 58.200 -0.022 0.000 0.980 8 S CB 0.531 63.721 63.200 -0.017 0.000 1.017 8 S HN 0.672 nan 8.310 nan 0.000 0.577 9 E N 1.055 121.161 120.200 -0.156 0.000 2.033 9 E HA -0.165 4.185 4.350 0.000 0.000 0.199 9 E C 2.088 178.341 176.600 -0.577 0.000 1.011 9 E CA 1.459 57.630 56.400 -0.381 0.000 0.815 9 E CB -0.503 29.102 29.700 -0.158 0.000 0.755 9 E HN 0.667 nan 8.360 nan 0.000 0.451 10 E N 0.815 120.849 120.200 -0.278 0.000 2.077 10 E HA -0.160 4.190 4.350 0.000 0.000 0.193 10 E C 1.799 178.272 176.600 -0.212 0.000 0.989 10 E CA 0.737 57.010 56.400 -0.211 0.000 0.800 10 E CB -0.192 29.444 29.700 -0.107 0.000 0.746 10 E HN 0.230 nan 8.360 nan 0.000 0.452 11 D N 0.280 120.573 120.400 -0.179 0.000 2.126 11 D HA -0.193 4.447 4.640 0.000 0.000 0.190 11 D C 1.944 178.143 176.300 -0.168 0.000 1.001 11 D CA 1.563 55.478 54.000 -0.142 0.000 0.841 11 D CB -0.601 40.147 40.800 -0.086 0.000 0.949 11 D HN 0.565 nan 8.370 nan 0.000 0.446 12 H N -0.026 118.967 119.070 -0.128 0.000 2.462 12 H HA 0.089 4.645 4.556 0.000 0.000 0.292 12 H C 2.146 177.394 175.328 -0.134 0.000 1.049 12 H CA 0.833 56.783 56.048 -0.164 0.000 1.334 12 H CB -0.090 29.595 29.762 -0.128 0.000 1.404 12 H HN 0.046 nan 8.280 nan 0.000 0.544 13 R N 0.710 121.090 120.500 -0.200 0.000 2.096 13 R HA -0.086 4.254 4.340 0.000 0.000 0.235 13 R C 2.191 178.472 176.300 -0.032 0.000 1.127 13 R CA 1.178 57.240 56.100 -0.062 0.000 0.968 13 R CB 0.090 30.308 30.300 -0.137 0.000 0.861 13 R HN 0.245 nan 8.270 nan 0.000 0.440 14 I N 0.491 121.016 120.570 -0.076 0.000 2.179 14 I HA -0.220 3.950 4.170 0.000 0.000 0.242 14 I C 2.440 178.541 176.117 -0.027 0.000 1.088 14 I CA 1.049 62.329 61.300 -0.033 0.000 1.357 14 I CB -1.125 36.846 38.000 -0.049 0.000 1.051 14 I HN 0.038 nan 8.210 nan 0.000 0.409 15 V N 0.858 120.632 119.914 -0.233 0.000 2.255 15 V HA -0.319 3.801 4.120 0.000 0.000 0.247 15 V C 2.626 178.661 176.094 -0.099 0.000 1.051 15 V CA 1.846 63.814 62.300 -0.553 0.000 1.018 15 V CB -0.833 30.379 31.823 -1.019 0.000 0.641 15 V HN 0.469 nan 8.190 nan 0.000 0.445 16 Q N -0.378 119.415 119.800 -0.011 0.000 2.061 16 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 16 Q C 2.421 178.576 176.000 0.259 0.000 0.984 16 Q CA 1.951 57.852 55.803 0.164 0.000 0.846 16 Q CB -0.284 28.533 28.738 0.131 0.000 0.902 16 Q HN 0.578 nan 8.270 nan 0.000 0.421 17 K N 0.835 121.342 120.400 0.179 0.000 2.032 17 K HA -0.228 4.092 4.320 0.000 0.000 0.209 17 K C 2.036 178.766 176.600 0.217 0.000 1.048 17 K CA 1.613 58.001 56.287 0.168 0.000 0.927 17 K CB 0.061 32.627 32.500 0.110 0.000 0.712 17 K HN 0.232 nan 8.250 nan 0.000 0.441 18 Q N -0.597 119.383 119.800 0.300 0.000 2.119 18 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 18 Q C 1.883 178.132 176.000 0.415 0.000 0.972 18 Q CA 1.356 57.376 55.803 0.362 0.000 0.847 18 Q CB -0.199 28.860 28.738 0.536 0.000 0.903 18 Q HN 0.544 nan 8.270 nan 0.000 0.433 19 W N 1.986 123.524 121.300 0.396 0.000 2.378 19 W HA -0.218 4.442 4.660 0.000 0.000 0.313 19 W C 0.861 177.475 176.519 0.159 0.000 1.197 19 W CA 1.742 59.307 57.345 0.366 0.000 1.304 19 W CB -0.161 29.616 29.460 0.528 0.000 1.148 19 W HN 0.202 nan 8.180 nan 0.000 0.494 20 D N 0.796 121.377 120.400 0.302 0.000 2.191 20 D HA -0.283 4.357 4.640 0.000 0.000 0.195 20 D C 2.055 178.276 176.300 -0.133 0.000 1.003 20 D CA 2.628 56.734 54.000 0.177 0.000 0.867 20 D CB -0.514 40.412 40.800 0.210 0.000 0.926 20 D HN 0.133 nan 8.370 nan 0.000 0.450 21 I N 0.054 120.523 120.570 -0.168 0.000 2.315 21 I HA -0.256 3.914 4.170 0.000 0.000 0.251 21 I C 1.974 177.796 176.117 -0.491 0.000 1.125 21 I CA 0.662 61.820 61.300 -0.237 0.000 1.392 21 I CB -0.087 37.826 38.000 -0.145 0.000 1.065 21 I HN 0.150 nan 8.210 nan 0.000 0.424 22 L N -0.935 119.718 121.223 -0.950 0.000 2.450 22 L HA -0.161 4.179 4.340 0.000 0.000 0.224 22 L C 0.953 177.056 176.870 -1.280 0.000 1.149 22 L CA 1.164 55.171 54.840 -1.388 0.000 0.816 22 L CB -0.335 40.418 42.059 -2.177 0.000 0.932 22 L HN 0.450 nan 8.230 nan 0.000 0.449 23 W N -2.129 119.038 121.300 -0.222 0.000 2.771 23 W HA 0.259 4.919 4.660 0.000 0.000 0.412 23 W C 1.793 178.257 176.519 -0.091 0.000 0.965 23 W CA -0.873 56.382 57.345 -0.151 0.000 2.045 23 W CB -0.018 29.357 29.460 -0.142 0.000 1.176 23 W HN -0.219 nan 8.180 nan 0.000 0.634 24 R N 1.618 122.101 120.500 -0.028 0.000 2.117 24 R HA -0.129 4.211 4.340 0.000 0.000 0.243 24 R C 0.585 176.892 176.300 0.011 0.000 1.143 24 R CA 1.602 57.695 56.100 -0.012 0.000 0.968 24 R CB -0.804 29.460 30.300 -0.061 0.000 0.863 24 R HN 0.365 nan 8.270 nan 0.000 0.444 25 D N -1.166 119.237 120.400 0.006 0.000 2.272 25 D HA 0.024 4.664 4.640 0.000 0.000 0.247 25 D C 0.703 177.035 176.300 0.053 0.000 0.990 25 D CA -0.128 53.882 54.000 0.016 0.000 0.931 25 D CB 1.199 41.992 40.800 -0.010 0.000 1.195 25 D HN -0.038 nan 8.370 nan 0.000 0.477 26 T N -1.997 112.580 114.554 0.039 0.000 3.055 26 T HA -0.044 4.306 4.350 0.000 0.000 0.265 26 T C 0.670 175.398 174.700 0.046 0.000 1.111 26 T CA 0.409 62.535 62.100 0.042 0.000 1.118 26 T CB -0.076 68.808 68.868 0.026 0.000 0.909 26 T HN 0.324 nan 8.240 nan 0.000 0.501 27 E N 2.469 122.695 120.200 0.044 0.000 2.368 27 E HA 0.195 4.545 4.350 0.000 0.000 0.283 27 E C 1.568 178.214 176.600 0.078 0.000 1.476 27 E CA -0.032 56.395 56.400 0.046 0.000 1.786 27 E CB 0.083 29.801 29.700 0.030 0.000 1.518 27 E HN 0.756 nan 8.360 nan 0.000 0.456 28 S N -0.383 115.385 115.700 0.113 0.000 2.383 28 S HA -0.239 4.231 4.470 0.000 0.000 0.229 28 S C 2.102 176.794 174.600 0.152 0.000 1.030 28 S CA 1.455 59.782 58.200 0.212 0.000 1.002 28 S CB -0.279 63.033 63.200 0.186 0.000 0.829 28 S HN 0.347 nan 8.310 nan 0.000 0.467 29 S N 2.669 118.409 115.700 0.067 0.000 2.365 29 S HA -0.211 4.259 4.470 0.000 0.000 0.225 29 S C 1.853 176.496 174.600 0.072 0.000 1.039 29 S CA 1.515 59.743 58.200 0.047 0.000 1.033 29 S CB -0.725 62.489 63.200 0.023 0.000 0.887 29 S HN 0.491 nan 8.310 nan 0.000 0.447 30 K N 1.425 121.867 120.400 0.069 0.000 2.044 30 K HA 0.017 4.337 4.320 0.000 0.000 0.210 30 K C 1.953 178.605 176.600 0.088 0.000 1.049 30 K CA 1.908 58.234 56.287 0.065 0.000 0.927 30 K CB -0.698 31.830 32.500 0.047 0.000 0.713 30 K HN 0.606 nan 8.250 nan 0.000 0.443 31 I N 0.109 120.747 120.570 0.114 0.000 2.202 31 I HA -0.270 3.901 4.170 0.000 0.000 0.242 31 I C 2.188 178.441 176.117 0.228 0.000 1.091 31 I CA 1.216 62.591 61.300 0.125 0.000 1.368 31 I CB -0.218 37.834 38.000 0.087 0.000 1.058 31 I HN 0.145 nan 8.210 nan 0.000 0.410 32 K N 0.948 121.521 120.400 0.287 0.000 2.032 32 K HA -0.167 4.153 4.320 0.000 0.000 0.209 32 K C 2.080 178.791 176.600 0.185 0.000 1.048 32 K CA 1.596 58.049 56.287 0.277 0.000 0.927 32 K CB -0.185 32.400 32.500 0.141 0.000 0.712 32 K HN 0.248 nan 8.250 nan 0.000 0.441 33 I N 0.232 120.869 120.570 0.112 0.000 2.179 33 I HA -0.218 3.952 4.170 0.000 0.000 0.242 33 I C 2.499 178.670 176.117 0.090 0.000 1.088 33 I CA 1.458 62.795 61.300 0.062 0.000 1.357 33 I CB -0.713 37.317 38.000 0.050 0.000 1.051 33 I HN 0.331 nan 8.210 nan 0.000 0.409 34 G N 0.610 109.481 108.800 0.119 0.000 2.446 34 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 34 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 34 G C 1.597 176.603 174.900 0.177 0.000 1.168 34 G CA 0.664 45.840 45.100 0.127 0.000 0.771 34 G HN 0.270 nan 8.290 nan 0.000 0.551 35 F N 2.331 122.303 119.950 0.037 0.000 2.113 35 F HA 0.108 4.635 4.527 0.000 0.000 0.297 35 F C 2.651 178.484 175.800 0.054 0.000 1.103 35 F CA 1.337 59.358 58.000 0.036 0.000 1.248 35 F CB -0.684 38.344 39.000 0.046 0.000 0.999 35 F HN 0.122 nan 8.300 nan 0.000 0.475 36 G N 0.456 109.270 108.800 0.024 0.000 2.446 36 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 36 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 36 G C 1.962 176.803 174.900 -0.098 0.000 1.168 36 G CA 0.735 45.782 45.100 -0.089 0.000 0.771 36 G HN 0.237 nan 8.290 nan 0.000 0.551 37 R N 0.342 120.826 120.500 -0.025 0.000 2.091 37 R HA -0.056 4.284 4.340 0.000 0.000 0.238 37 R C 2.571 178.931 176.300 0.099 0.000 1.136 37 R CA 1.710 57.882 56.100 0.120 0.000 0.959 37 R CB -0.772 29.632 30.300 0.173 0.000 0.856 37 R HN 0.437 nan 8.270 nan 0.000 0.437 38 L N 0.937 122.166 121.223 0.011 0.000 2.017 38 L HA -0.154 4.186 4.340 0.000 0.000 0.208 38 L C 2.370 179.183 176.870 -0.094 0.000 1.073 38 L CA 1.478 56.301 54.840 -0.029 0.000 0.745 38 L CB -0.310 41.736 42.059 -0.023 0.000 0.894 38 L HN 0.170 nan 8.230 nan 0.000 0.432 39 L N -0.839 120.256 121.223 -0.214 0.000 2.017 39 L HA -0.246 4.094 4.340 0.000 0.000 0.208 39 L C 2.509 179.371 176.870 -0.013 0.000 1.073 39 L CA 1.444 56.147 54.840 -0.228 0.000 0.745 39 L CB -0.631 41.195 42.059 -0.388 0.000 0.894 39 L HN 0.331 nan 8.230 nan 0.000 0.432 40 L N -1.302 119.955 121.223 0.056 0.000 2.109 40 L HA -0.140 4.200 4.340 0.000 0.000 0.207 40 L C 2.629 179.538 176.870 0.065 0.000 1.086 40 L CA 1.112 56.004 54.840 0.086 0.000 0.760 40 L CB -0.864 41.205 42.059 0.018 0.000 0.910 40 L HN 0.223 nan 8.230 nan 0.000 0.437 41 T N -0.264 114.325 114.554 0.059 0.000 2.720 41 T HA -0.236 4.114 4.350 0.000 0.000 0.268 41 T C 1.956 176.653 174.700 -0.004 0.000 1.037 41 T CA 1.694 63.796 62.100 0.003 0.000 1.144 41 T CB -0.067 68.803 68.868 0.003 0.000 0.864 41 T HN 0.074 nan 8.240 nan 0.000 0.444 42 K N 0.855 121.251 120.400 -0.006 0.000 2.097 42 K HA 0.036 4.356 4.320 0.000 0.000 0.205 42 K C 1.991 178.597 176.600 0.010 0.000 1.050 42 K CA 0.851 57.130 56.287 -0.013 0.000 0.938 42 K CB -0.718 31.757 32.500 -0.042 0.000 0.718 42 K HN 0.222 nan 8.250 nan 0.000 0.442 43 L N 0.328 121.576 121.223 0.042 0.000 2.046 43 L HA 0.008 4.348 4.340 0.000 0.000 0.208 43 L C 2.062 178.961 176.870 0.048 0.000 1.077 43 L CA 2.152 57.037 54.840 0.076 0.000 0.747 43 L CB -0.959 41.198 42.059 0.163 0.000 0.896 43 L HN 0.211 nan 8.230 nan 0.000 0.432 44 A N -0.803 122.045 122.820 0.046 0.000 1.972 44 A HA -0.246 4.074 4.320 0.000 0.000 0.219 44 A C 2.363 179.950 177.584 0.006 0.000 1.169 44 A CA 1.848 53.902 52.037 0.028 0.000 0.635 44 A CB -0.546 18.467 19.000 0.021 0.000 0.810 44 A HN 0.459 nan 8.150 nan 0.000 0.446 45 K N -0.116 120.285 120.400 0.002 0.000 2.057 45 K HA -0.139 4.181 4.320 0.000 0.000 0.206 45 K C 1.107 177.710 176.600 0.005 0.000 1.050 45 K CA 1.819 58.103 56.287 -0.003 0.000 0.935 45 K CB -0.101 32.395 32.500 -0.008 0.000 0.715 45 K HN 0.380 nan 8.250 nan 0.000 0.439 46 D N -0.416 119.992 120.400 0.014 0.000 2.213 46 D HA 0.061 4.701 4.640 0.000 0.000 0.205 46 D C 0.062 176.381 176.300 0.032 0.000 0.961 46 D CA 0.863 54.877 54.000 0.023 0.000 0.853 46 D CB 0.411 41.229 40.800 0.030 0.000 0.967 46 D HN 0.215 nan 8.370 nan 0.000 0.496 47 I N 2.173 122.759 120.570 0.027 0.000 2.595 47 I HA 0.130 4.300 4.170 0.000 0.000 0.275 47 I C -1.733 174.384 176.117 -0.001 0.000 1.092 47 I CA -1.670 59.647 61.300 0.028 0.000 1.145 47 I CB 2.368 40.396 38.000 0.046 0.000 1.276 47 I HN -0.264 nan 8.210 nan 0.000 0.497 48 P HA -0.254 nan 4.420 nan 0.000 0.217 48 P C 1.214 178.512 177.300 -0.002 0.000 1.151 48 P CA 1.631 64.733 63.100 0.003 0.000 0.849 48 P CB 0.134 31.839 31.700 0.008 0.000 0.787 49 E N 0.026 120.229 120.200 0.005 0.000 2.209 49 E HA -0.120 4.230 4.350 0.000 0.000 0.196 49 E C 1.806 178.382 176.600 -0.039 0.000 0.993 49 E CA 0.939 57.343 56.400 0.005 0.000 0.819 49 E CB -1.222 28.512 29.700 0.058 0.000 0.745 49 E HN 0.030 nan 8.360 nan 0.000 0.477 50 V N 2.240 122.097 119.914 -0.095 0.000 2.469 50 V HA -0.285 3.835 4.120 0.000 0.000 0.251 50 V C 2.075 178.197 176.094 0.046 0.000 1.064 50 V CA 1.918 64.157 62.300 -0.102 0.000 1.066 50 V CB -0.741 31.036 31.823 -0.077 0.000 0.667 50 V HN 0.408 nan 8.190 nan 0.000 0.461 51 N N 0.517 119.245 118.700 0.046 0.000 2.205 51 N HA -0.177 4.563 4.740 0.000 0.000 0.186 51 N C 1.447 176.980 175.510 0.037 0.000 1.015 51 N CA 1.762 54.846 53.050 0.057 0.000 0.862 51 N CB -0.247 38.242 38.487 0.003 0.000 0.986 51 N HN 0.551 nan 8.380 nan 0.000 0.429 52 D N 0.886 121.284 120.400 -0.003 0.000 2.123 52 D HA -0.031 4.609 4.640 0.000 0.000 0.200 52 D C 2.197 178.461 176.300 -0.061 0.000 0.976 52 D CA 0.331 54.319 54.000 -0.021 0.000 0.831 52 D CB -0.433 40.355 40.800 -0.020 0.000 0.974 52 D HN 0.243 nan 8.370 nan 0.000 0.469 53 L N -0.573 120.568 121.223 -0.137 0.000 2.127 53 L HA -0.124 4.216 4.340 0.000 0.000 0.211 53 L C 1.382 177.987 176.870 -0.442 0.000 1.089 53 L CA 0.999 55.646 54.840 -0.321 0.000 0.757 53 L CB -0.393 41.373 42.059 -0.488 0.000 0.899 53 L HN -0.033 nan 8.230 nan 0.000 0.434 54 F N -0.674 119.259 119.950 -0.028 0.000 2.668 54 F HA 0.125 4.652 4.527 0.000 0.000 0.297 54 F C 1.984 177.763 175.800 -0.034 0.000 1.124 54 F CA -0.166 57.812 58.000 -0.038 0.000 1.353 54 F CB -0.071 38.945 39.000 0.028 0.000 0.992 54 F HN -0.096 nan 8.300 nan 0.000 0.524 55 K N 0.815 121.258 120.400 0.071 0.000 2.063 55 K HA -0.189 4.131 4.320 0.000 0.000 0.208 55 K C 2.471 179.103 176.600 0.054 0.000 1.048 55 K CA 1.097 57.414 56.287 0.049 0.000 0.928 55 K CB 0.003 32.513 32.500 0.016 0.000 0.713 55 K HN 0.094 nan 8.250 nan 0.000 0.442 56 R N 0.945 121.467 120.500 0.036 0.000 2.152 56 R HA -0.086 4.254 4.340 0.000 0.000 0.232 56 R C 1.662 177.997 176.300 0.057 0.000 1.117 56 R CA 1.577 57.696 56.100 0.032 0.000 0.981 56 R CB -0.062 30.242 30.300 0.007 0.000 0.870 56 R HN 0.299 nan 8.270 nan 0.000 0.451 57 V N -2.392 117.578 119.914 0.093 0.000 3.483 57 V HA 0.200 4.320 4.120 0.000 0.000 0.301 57 V C -0.095 176.134 176.094 0.224 0.000 1.389 57 V CA 0.310 62.692 62.300 0.138 0.000 1.101 57 V CB 0.012 31.867 31.823 0.055 0.000 0.971 57 V HN 0.155 nan 8.190 nan 0.000 0.434 58 D N -0.006 120.485 120.400 0.152 0.000 2.716 58 D HA -0.259 4.381 4.640 0.000 0.000 0.239 58 D C 0.557 176.873 176.300 0.027 0.000 1.125 58 D CA 0.926 55.005 54.000 0.132 0.000 0.681 58 D CB -1.540 39.344 40.800 0.140 0.000 1.070 58 D HN 0.596 nan 8.370 nan 0.000 0.432 59 I N -0.000 120.486 120.570 -0.140 0.000 2.530 59 I HA -0.231 3.939 4.170 0.000 0.000 0.257 59 I C 2.099 177.933 176.117 -0.472 0.000 1.179 59 I CA 1.730 62.608 61.300 -0.703 0.000 1.440 59 I CB -0.008 37.696 38.000 -0.493 0.000 1.087 59 I HN 0.341 nan 8.210 nan 0.000 0.440 60 E N 0.119 120.189 120.200 -0.217 0.000 2.219 60 E HA -0.264 4.086 4.350 0.000 0.000 0.198 60 E C 0.096 176.418 176.600 -0.464 0.000 0.998 60 E CA 1.269 57.505 56.400 -0.272 0.000 0.818 60 E CB -0.015 29.583 29.700 -0.169 0.000 0.741 60 E HN 0.665 nan 8.360 nan 0.000 0.477 61 H N -1.383 117.604 119.070 -0.138 0.000 2.355 61 H HA 0.371 4.927 4.556 0.000 0.000 0.232 61 H C 0.570 175.848 175.328 -0.084 0.000 1.422 61 H CA 0.239 56.239 56.048 -0.079 0.000 1.261 61 H CB 1.123 30.871 29.762 -0.022 0.000 1.595 61 H HN 0.167 nan 8.280 nan 0.000 0.529 62 A N 1.431 124.166 122.820 -0.142 0.000 2.054 62 A HA -0.266 4.054 4.320 0.000 0.000 0.223 62 A C 2.229 179.945 177.584 0.219 0.000 1.169 62 A CA 2.066 54.032 52.037 -0.119 0.000 0.655 62 A CB -0.069 18.821 19.000 -0.182 0.000 0.812 62 A HN 0.674 nan 8.150 nan 0.000 0.462 63 E N 0.528 120.810 120.200 0.136 0.000 2.435 63 E HA 0.093 4.443 4.350 0.000 0.000 0.195 63 E C 1.054 177.738 176.600 0.141 0.000 1.029 63 E CA 0.580 57.061 56.400 0.135 0.000 0.865 63 E CB -1.125 28.627 29.700 0.088 0.000 0.833 63 E HN 0.386 nan 8.360 nan 0.000 0.510 64 G N 2.834 111.732 108.800 0.163 0.000 2.636 64 G HA2 0.148 4.108 3.960 0.000 0.000 0.246 64 G HA3 0.148 4.108 3.960 0.000 0.000 0.246 64 G C -1.373 173.604 174.900 0.128 0.000 1.216 64 G CA -0.639 44.537 45.100 0.126 0.000 0.854 64 G HN 0.016 nan 8.290 nan 0.000 0.572 65 P HA -0.115 nan 4.420 nan 0.000 0.216 65 P C 1.571 178.924 177.300 0.089 0.000 1.150 65 P CA 1.036 64.178 63.100 0.070 0.000 0.837 65 P CB 0.246 31.972 31.700 0.042 0.000 0.786 66 K N -0.833 119.631 120.400 0.106 0.000 2.009 66 K HA -0.139 4.181 4.320 0.000 0.000 0.210 66 K C 2.124 178.840 176.600 0.193 0.000 1.049 66 K CA 1.302 57.666 56.287 0.128 0.000 0.929 66 K CB -0.973 31.600 32.500 0.121 0.000 0.714 66 K HN 0.139 nan 8.250 nan 0.000 0.440 67 F N 1.905 121.899 119.950 0.073 0.000 2.367 67 F HA -0.084 4.443 4.527 0.000 0.000 0.298 67 F C 2.308 178.167 175.800 0.099 0.000 1.094 67 F CA 0.790 58.846 58.000 0.093 0.000 1.409 67 F CB -0.022 39.013 39.000 0.058 0.000 1.064 67 F HN -0.073 nan 8.300 nan 0.000 0.528 68 S N 0.414 116.174 115.700 0.101 0.000 2.359 68 S HA -0.221 4.249 4.470 0.000 0.000 0.224 68 S C 2.376 176.952 174.600 -0.040 0.000 1.035 68 S CA 1.261 59.468 58.200 0.011 0.000 1.018 68 S CB -0.895 62.340 63.200 0.059 0.000 0.876 68 S HN 0.494 nan 8.310 nan 0.000 0.448 69 A N 1.043 123.868 122.820 0.008 0.000 1.908 69 A HA -0.202 4.118 4.320 0.000 0.000 0.218 69 A C 1.893 179.465 177.584 -0.019 0.000 1.181 69 A CA 2.237 54.277 52.037 0.006 0.000 0.627 69 A CB -1.009 18.014 19.000 0.039 0.000 0.818 69 A HN 0.653 nan 8.150 nan 0.000 0.445 70 H N 0.033 119.024 119.070 -0.131 0.000 2.321 70 H HA 0.050 4.606 4.556 0.000 0.000 0.300 70 H C 2.178 177.341 175.328 -0.275 0.000 1.087 70 H CA 1.942 57.880 56.048 -0.184 0.000 1.319 70 H CB -0.401 29.227 29.762 -0.225 0.000 1.379 70 H HN 0.368 nan 8.280 nan 0.000 0.501 71 A N 0.803 123.306 122.820 -0.529 0.000 1.917 71 A HA -0.179 4.141 4.320 0.000 0.000 0.219 71 A C 2.589 180.021 177.584 -0.253 0.000 1.182 71 A CA 1.873 53.628 52.037 -0.470 0.000 0.633 71 A CB -1.069 17.719 19.000 -0.354 0.000 0.819 71 A HN 0.504 nan 8.150 nan 0.000 0.448 72 L N -1.798 119.328 121.223 -0.162 0.000 2.046 72 L HA -0.173 4.167 4.340 0.000 0.000 0.208 72 L C 2.828 179.645 176.870 -0.088 0.000 1.077 72 L CA 1.671 56.461 54.840 -0.083 0.000 0.747 72 L CB -0.412 41.616 42.059 -0.051 0.000 0.896 72 L HN 0.343 nan 8.230 nan 0.000 0.432 73 R N 0.153 120.575 120.500 -0.129 0.000 2.073 73 R HA -0.157 4.183 4.340 0.000 0.000 0.234 73 R C 2.345 178.590 176.300 -0.092 0.000 1.134 73 R CA 1.530 57.577 56.100 -0.088 0.000 0.952 73 R CB -0.308 29.953 30.300 -0.065 0.000 0.850 73 R HN 0.304 nan 8.270 nan 0.000 0.433 74 I N 0.068 120.508 120.570 -0.215 0.000 2.226 74 I HA -0.251 3.919 4.170 0.000 0.000 0.245 74 I C 1.561 177.689 176.117 0.018 0.000 1.100 74 I CA 1.193 62.420 61.300 -0.121 0.000 1.374 74 I CB 0.016 37.873 38.000 -0.237 0.000 1.057 74 I HN 0.252 nan 8.210 nan 0.000 0.413 75 L N 1.207 122.448 121.223 0.031 0.000 2.056 75 L HA -0.201 4.139 4.340 0.000 0.000 0.207 75 L C 2.108 179.082 176.870 0.172 0.000 1.078 75 L CA 1.818 56.767 54.840 0.182 0.000 0.749 75 L CB -1.699 40.482 42.059 0.203 0.000 0.901 75 L HN 0.326 nan 8.230 nan 0.000 0.433 76 N N 0.002 118.740 118.700 0.063 0.000 2.289 76 N HA -0.109 4.631 4.740 0.000 0.000 0.184 76 N C 1.799 177.345 175.510 0.061 0.000 1.016 76 N CA 1.126 54.199 53.050 0.039 0.000 0.872 76 N CB -0.356 38.125 38.487 -0.010 0.000 0.973 76 N HN 0.377 nan 8.380 nan 0.000 0.433 77 G N 0.558 109.400 108.800 0.071 0.000 2.433 77 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 77 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 77 G C 1.450 176.400 174.900 0.084 0.000 1.186 77 G CA 0.488 45.639 45.100 0.085 0.000 0.779 77 G HN 0.277 nan 8.290 nan 0.000 0.543 78 L N 0.987 122.274 121.223 0.107 0.000 2.083 78 L HA 0.019 4.359 4.340 0.000 0.000 0.209 78 L C 2.165 179.017 176.870 -0.029 0.000 1.083 78 L CA 2.465 57.341 54.840 0.060 0.000 0.752 78 L CB -0.619 41.515 42.059 0.125 0.000 0.899 78 L HN 0.290 nan 8.230 nan 0.000 0.433 79 D N -1.188 119.285 120.400 0.122 0.000 2.144 79 D HA -0.227 4.413 4.640 0.000 0.000 0.199 79 D C 2.147 178.490 176.300 0.071 0.000 0.984 79 D CA 1.301 55.422 54.000 0.203 0.000 0.834 79 D CB -0.078 40.887 40.800 0.276 0.000 0.955 79 D HN 0.308 nan 8.370 nan 0.000 0.465 80 L N 0.517 121.765 121.223 0.042 0.000 1.994 80 L HA -0.038 4.302 4.340 0.000 0.000 0.208 80 L C 2.194 179.056 176.870 -0.013 0.000 1.071 80 L CA 2.339 57.189 54.840 0.016 0.000 0.745 80 L CB -1.116 40.956 42.059 0.022 0.000 0.892 80 L HN 0.067 nan 8.230 nan 0.000 0.431 81 A N -0.114 122.692 122.820 -0.024 0.000 1.883 81 A HA -0.225 4.095 4.320 0.000 0.000 0.217 81 A C 2.302 179.823 177.584 -0.106 0.000 1.186 81 A CA 2.372 54.378 52.037 -0.052 0.000 0.624 81 A CB -1.053 17.925 19.000 -0.036 0.000 0.822 81 A HN 0.551 nan 8.150 nan 0.000 0.444 82 I N 0.023 120.494 120.570 -0.165 0.000 2.179 82 I HA -0.268 3.902 4.170 0.000 0.000 0.242 82 I C 1.975 178.026 176.117 -0.110 0.000 1.088 82 I CA 1.290 62.453 61.300 -0.229 0.000 1.357 82 I CB -0.423 37.286 38.000 -0.485 0.000 1.051 82 I HN 0.370 nan 8.210 nan 0.000 0.409 83 N N 0.587 119.268 118.700 -0.031 0.000 2.573 83 N HA -0.061 4.679 4.740 0.000 0.000 0.187 83 N C 1.388 176.879 175.510 -0.031 0.000 1.107 83 N CA 0.946 54.005 53.050 0.015 0.000 0.918 83 N CB 0.202 38.724 38.487 0.058 0.000 0.966 83 N HN 0.403 nan 8.380 nan 0.000 0.448 84 L N 0.218 121.400 121.223 -0.069 0.000 2.808 84 L HA 0.203 4.543 4.340 0.000 0.000 0.246 84 L C 1.709 178.485 176.870 -0.156 0.000 1.153 84 L CA -0.044 54.744 54.840 -0.087 0.000 0.956 84 L CB 0.239 42.261 42.059 -0.062 0.000 1.270 84 L HN 0.024 nan 8.230 nan 0.000 0.528 85 L N -0.007 121.086 121.223 -0.217 0.000 2.187 85 L HA -0.200 4.140 4.340 0.000 0.000 0.213 85 L C 1.405 177.865 176.870 -0.684 0.000 1.100 85 L CA 1.144 55.756 54.840 -0.379 0.000 0.765 85 L CB -0.180 41.664 42.059 -0.358 0.000 0.904 85 L HN 0.251 nan 8.230 nan 0.000 0.437 86 D N -0.531 119.561 120.400 -0.513 0.000 2.325 86 D HA -0.051 4.589 4.640 0.000 0.000 0.234 86 D C -0.098 176.100 176.300 -0.170 0.000 1.122 86 D CA 0.339 54.105 54.000 -0.389 0.000 0.850 86 D CB 0.042 40.793 40.800 -0.082 0.000 0.921 86 D HN 0.070 nan 8.370 nan 0.000 0.513 87 D N -0.660 119.640 120.400 -0.167 0.000 2.823 87 D HA 0.082 4.722 4.640 0.000 0.000 0.255 87 D C -1.933 174.316 176.300 -0.086 0.000 1.257 87 D CA -1.413 52.533 54.000 -0.089 0.000 0.803 87 D CB 1.190 41.953 40.800 -0.063 0.000 1.384 87 D HN -0.067 nan 8.370 nan 0.000 0.541 88 P HA -0.122 nan 4.420 nan 0.000 0.216 88 P C -1.287 175.985 177.300 -0.047 0.000 1.157 88 P CA 1.430 64.489 63.100 -0.069 0.000 0.880 88 P CB -0.744 30.927 31.700 -0.049 0.000 0.791 89 P HA -0.077 nan 4.420 nan 0.000 0.217 89 P C 1.593 178.880 177.300 -0.022 0.000 1.151 89 P CA 1.728 64.814 63.100 -0.024 0.000 0.828 89 P CB -0.451 31.238 31.700 -0.018 0.000 0.788 90 A N 0.009 122.812 122.820 -0.028 0.000 1.930 90 A HA -0.136 4.184 4.320 0.000 0.000 0.217 90 A C 2.231 179.800 177.584 -0.026 0.000 1.175 90 A CA 1.330 53.351 52.037 -0.026 0.000 0.627 90 A CB -1.619 17.363 19.000 -0.031 0.000 0.815 90 A HN 0.171 nan 8.150 nan 0.000 0.443 91 L N 0.225 121.425 121.223 -0.039 0.000 2.046 91 L HA -0.167 4.173 4.340 0.000 0.000 0.208 91 L C 1.733 178.592 176.870 -0.019 0.000 1.077 91 L CA 2.671 57.488 54.840 -0.039 0.000 0.747 91 L CB -0.736 41.283 42.059 -0.067 0.000 0.896 91 L HN 0.400 nan 8.230 nan 0.000 0.432 92 D N -0.557 119.831 120.400 -0.019 0.000 2.117 92 D HA -0.171 4.469 4.640 0.000 0.000 0.197 92 D C 2.231 178.540 176.300 0.016 0.000 0.987 92 D CA 1.504 55.499 54.000 -0.008 0.000 0.829 92 D CB -0.133 40.659 40.800 -0.013 0.000 0.961 92 D HN 0.510 nan 8.370 nan 0.000 0.460 93 A N 0.648 123.478 122.820 0.017 0.000 1.883 93 A HA -0.141 4.179 4.320 0.000 0.000 0.217 93 A C 2.282 179.906 177.584 0.068 0.000 1.186 93 A CA 2.354 54.414 52.037 0.038 0.000 0.624 93 A CB -1.067 17.941 19.000 0.014 0.000 0.822 93 A HN 0.270 nan 8.150 nan 0.000 0.444 94 A N -0.543 122.303 122.820 0.043 0.000 1.902 94 A HA -0.001 4.319 4.320 0.000 0.000 0.217 94 A C 2.158 179.806 177.584 0.106 0.000 1.181 94 A CA 1.514 53.589 52.037 0.064 0.000 0.623 94 A CB -0.551 18.463 19.000 0.023 0.000 0.818 94 A HN 0.485 nan 8.150 nan 0.000 0.443 95 L N -1.002 120.259 121.223 0.064 0.000 2.179 95 L HA -0.113 4.227 4.340 0.000 0.000 0.208 95 L C 2.268 179.169 176.870 0.050 0.000 1.096 95 L CA 1.377 56.247 54.840 0.050 0.000 0.779 95 L CB -0.539 41.525 42.059 0.007 0.000 0.922 95 L HN 0.387 nan 8.230 nan 0.000 0.443 96 D N -0.284 120.156 120.400 0.067 0.000 2.084 96 D HA -0.269 4.371 4.640 0.000 0.000 0.194 96 D C 2.098 178.524 176.300 0.210 0.000 0.990 96 D CA 1.463 55.509 54.000 0.077 0.000 0.826 96 D CB 0.100 40.970 40.800 0.117 0.000 0.971 96 D HN 0.299 nan 8.370 nan 0.000 0.453 97 H N -0.395 118.777 119.070 0.170 0.000 2.319 97 H HA -0.086 4.470 4.556 0.000 0.000 0.297 97 H C 2.105 177.532 175.328 0.166 0.000 1.097 97 H CA 1.841 57.998 56.048 0.183 0.000 1.285 97 H CB -0.349 29.467 29.762 0.090 0.000 1.368 97 H HN 0.160 nan 8.280 nan 0.000 0.495 98 L N -0.290 121.051 121.223 0.198 0.000 2.079 98 L HA -0.204 4.136 4.340 0.000 0.000 0.210 98 L C 2.866 179.852 176.870 0.192 0.000 1.081 98 L CA 1.042 55.999 54.840 0.195 0.000 0.752 98 L CB -0.632 41.555 42.059 0.212 0.000 0.896 98 L HN 0.467 nan 8.230 nan 0.000 0.433 99 A N -0.830 122.015 122.820 0.040 0.000 1.877 99 A HA -0.243 4.077 4.320 0.000 0.000 0.216 99 A C 2.165 179.689 177.584 -0.101 0.000 1.186 99 A CA 1.557 53.540 52.037 -0.089 0.000 0.620 99 A CB -0.831 18.037 19.000 -0.220 0.000 0.822 99 A HN 0.434 nan 8.150 nan 0.000 0.443 100 H N -0.266 118.774 119.070 -0.049 0.000 2.352 100 H HA -0.147 4.409 4.556 0.000 0.000 0.299 100 H C 2.203 177.470 175.328 -0.102 0.000 1.097 100 H CA 1.910 57.906 56.048 -0.086 0.000 1.311 100 H CB -0.298 29.384 29.762 -0.133 0.000 1.377 100 H HN 0.675 nan 8.280 nan 0.000 0.504 101 Q N -0.196 119.593 119.800 -0.018 0.000 2.170 101 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 101 Q C 1.798 177.704 176.000 -0.157 0.000 0.976 101 Q CA 1.286 57.021 55.803 -0.113 0.000 0.858 101 Q CB -0.027 28.618 28.738 -0.155 0.000 0.907 101 Q HN 0.666 nan 8.270 nan 0.000 0.433 102 H N -0.280 118.789 119.070 -0.001 0.000 2.497 102 H HA -0.006 4.550 4.556 0.000 0.000 0.282 102 H C 1.891 177.210 175.328 -0.014 0.000 1.003 102 H CA 0.928 56.990 56.048 0.024 0.000 1.307 102 H CB 0.209 30.016 29.762 0.075 0.000 1.437 102 H HN 0.286 nan 8.280 nan 0.000 0.544 103 E N 1.429 121.658 120.200 0.048 0.000 2.058 103 E HA -0.165 4.185 4.350 0.000 0.000 0.194 103 E C 1.805 178.406 176.600 0.001 0.000 0.997 103 E CA 2.023 58.422 56.400 -0.001 0.000 0.801 103 E CB -0.010 29.668 29.700 -0.037 0.000 0.746 103 E HN 0.396 nan 8.360 nan 0.000 0.450 104 V N -0.228 119.685 119.914 -0.002 0.000 3.444 104 V HA 0.058 4.178 4.120 0.000 0.000 0.271 104 V C 0.422 176.503 176.094 -0.021 0.000 1.188 104 V CA 0.393 62.686 62.300 -0.011 0.000 1.168 104 V CB -0.785 31.028 31.823 -0.017 0.000 0.810 104 V HN 0.062 nan 8.190 nan 0.000 0.500 105 R N 2.631 123.120 120.500 -0.019 0.000 2.255 105 R HA 0.429 4.769 4.340 0.000 0.000 0.326 105 R C 0.034 176.327 176.300 -0.011 0.000 0.986 105 R CA -0.256 55.827 56.100 -0.028 0.000 0.847 105 R CB 1.034 31.305 30.300 -0.047 0.000 1.111 105 R HN 0.818 nan 8.270 nan 0.000 0.452 106 E N 0.789 120.977 120.200 -0.019 0.000 2.289 106 E HA 0.435 4.785 4.350 0.000 0.000 0.278 106 E C 0.523 177.122 176.600 -0.002 0.000 1.032 106 E CA -0.143 56.251 56.400 -0.009 0.000 0.854 106 E CB 0.873 30.566 29.700 -0.012 0.000 1.046 106 E HN 0.716 nan 8.360 nan 0.000 0.409 107 G N 2.398 111.208 108.800 0.017 0.000 2.313 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 107 G C 0.237 175.205 174.900 0.113 0.000 1.023 107 G CA -0.154 44.978 45.100 0.053 0.000 0.626 107 G HN 0.575 nan 8.290 nan 0.000 0.503 108 V N 3.970 123.951 119.914 0.111 0.000 2.493 108 V HA 0.450 4.570 4.120 0.000 0.000 0.292 108 V C 0.670 176.807 176.094 0.072 0.000 1.016 108 V CA 1.234 63.664 62.300 0.217 0.000 1.097 108 V CB 0.778 32.743 31.823 0.237 0.000 0.947 108 V HN 0.826 nan 8.190 nan 0.000 0.479 109 Q N 4.181 123.912 119.800 -0.114 0.000 2.544 109 Q HA 0.538 4.878 4.340 0.000 0.000 0.291 109 Q C 0.183 176.129 176.000 -0.089 0.000 1.068 109 Q CA -1.081 54.601 55.803 -0.200 0.000 0.785 109 Q CB 2.027 30.577 28.738 -0.312 0.000 1.481 109 Q HN 0.394 nan 8.270 nan 0.000 0.430 110 K N 0.075 120.437 120.400 -0.063 0.000 2.152 110 K HA -0.184 4.136 4.320 0.000 0.000 0.206 110 K C 1.874 178.528 176.600 0.089 0.000 1.048 110 K CA 1.707 58.001 56.287 0.011 0.000 0.933 110 K CB -0.276 32.202 32.500 -0.038 0.000 0.721 110 K HN 0.671 nan 8.250 nan 0.000 0.447 111 A N 1.236 124.058 122.820 0.002 0.000 1.933 111 A HA -0.190 4.130 4.320 0.000 0.000 0.218 111 A C 1.703 179.400 177.584 0.189 0.000 1.175 111 A CA 1.335 53.408 52.037 0.060 0.000 0.628 111 A CB -0.799 18.207 19.000 0.010 0.000 0.814 111 A HN 0.406 nan 8.150 nan 0.000 0.444 112 H N -2.517 116.643 119.070 0.151 0.000 2.387 112 H HA -0.131 4.425 4.556 0.000 0.000 0.299 112 H C 1.734 177.126 175.328 0.106 0.000 1.099 112 H CA 1.393 57.514 56.048 0.121 0.000 1.315 112 H CB -0.189 29.630 29.762 0.096 0.000 1.380 112 H HN 0.548 nan 8.280 nan 0.000 0.513 113 F N 1.015 121.066 119.950 0.168 0.000 2.325 113 F HA -0.059 4.468 4.527 0.000 0.000 0.299 113 F C 2.452 178.355 175.800 0.170 0.000 1.090 113 F CA 0.936 59.016 58.000 0.134 0.000 1.392 113 F CB 0.055 39.072 39.000 0.028 0.000 1.053 113 F HN -0.001 nan 8.300 nan 0.000 0.521 114 K N 0.124 120.692 120.400 0.280 0.000 2.062 114 K HA -0.142 4.178 4.320 0.000 0.000 0.205 114 K C 2.299 179.000 176.600 0.168 0.000 1.051 114 K CA 0.873 57.276 56.287 0.193 0.000 0.941 114 K CB 0.067 32.650 32.500 0.138 0.000 0.719 114 K HN -0.134 nan 8.250 nan 0.000 0.440 115 K N 0.520 121.027 120.400 0.177 0.000 2.025 115 K HA -0.134 4.186 4.320 0.000 0.000 0.207 115 K C 1.924 178.607 176.600 0.137 0.000 1.049 115 K CA 1.270 57.642 56.287 0.142 0.000 0.933 115 K CB -0.528 32.063 32.500 0.151 0.000 0.714 115 K HN 0.178 nan 8.250 nan 0.000 0.438 116 F N 0.879 120.831 119.950 0.002 0.000 2.095 116 F HA -0.195 4.332 4.527 0.000 0.000 0.298 116 F C 2.056 177.854 175.800 -0.003 0.000 1.104 116 F CA 1.971 59.943 58.000 -0.046 0.000 1.232 116 F CB -0.505 38.398 39.000 -0.162 0.000 0.987 116 F HN 0.142 nan 8.300 nan 0.000 0.475 117 G N -0.448 108.438 108.800 0.143 0.000 2.440 117 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 117 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 117 G C 1.437 176.346 174.900 0.015 0.000 1.154 117 G CA 1.087 46.239 45.100 0.086 0.000 0.767 117 G HN 0.455 nan 8.290 nan 0.000 0.552 118 E N 0.112 120.327 120.200 0.025 0.000 2.028 118 E HA -0.051 4.299 4.350 0.000 0.000 0.191 118 E C 2.510 179.078 176.600 -0.054 0.000 0.988 118 E CA 0.730 57.135 56.400 0.008 0.000 0.799 118 E CB -0.204 29.512 29.700 0.026 0.000 0.755 118 E HN 0.456 nan 8.360 nan 0.000 0.447 119 I N 0.826 121.335 120.570 -0.103 0.000 2.248 119 I HA -0.271 3.899 4.170 0.000 0.000 0.248 119 I C 2.379 178.351 176.117 -0.241 0.000 1.107 119 I CA 0.601 61.800 61.300 -0.168 0.000 1.373 119 I CB -0.140 37.738 38.000 -0.202 0.000 1.055 119 I HN 0.147 nan 8.210 nan 0.000 0.418 120 L N 0.907 121.936 121.223 -0.323 0.000 2.072 120 L HA -0.044 4.296 4.340 0.000 0.000 0.205 120 L C 2.540 179.347 176.870 -0.105 0.000 1.079 120 L CA 2.016 56.685 54.840 -0.284 0.000 0.752 120 L CB -0.893 40.958 42.059 -0.348 0.000 0.906 120 L HN 0.169 nan 8.230 nan 0.000 0.436 121 A N -2.005 120.791 122.820 -0.041 0.000 1.969 121 A HA -0.160 4.160 4.320 0.000 0.000 0.218 121 A C 2.243 179.775 177.584 -0.088 0.000 1.169 121 A CA 2.090 54.141 52.037 0.023 0.000 0.635 121 A CB -0.913 18.148 19.000 0.102 0.000 0.810 121 A HN 0.475 nan 8.150 nan 0.000 0.445 122 T N -0.734 113.765 114.554 -0.092 0.000 2.851 122 T HA 0.048 4.398 4.350 0.000 0.000 0.262 122 T C 1.945 176.558 174.700 -0.144 0.000 1.043 122 T CA 1.276 63.312 62.100 -0.107 0.000 1.140 122 T CB -0.375 68.451 68.868 -0.070 0.000 0.872 122 T HN 0.541 nan 8.240 nan 0.000 0.446 123 G N 0.843 109.582 108.800 -0.102 0.000 2.430 123 G HA2 -0.013 3.947 3.960 0.000 0.000 0.216 123 G HA3 -0.013 3.947 3.960 0.000 0.000 0.216 123 G C 1.505 176.396 174.900 -0.016 0.000 1.146 123 G CA 0.174 45.279 45.100 0.009 0.000 0.793 123 G HN 0.395 nan 8.290 nan 0.000 0.537 124 L N 1.120 122.238 121.223 -0.175 0.000 2.017 124 L HA -0.044 4.296 4.340 0.000 0.000 0.208 124 L C 0.228 176.701 176.870 -0.661 0.000 1.073 124 L CA 1.304 55.886 54.840 -0.430 0.000 0.745 124 L CB -0.961 40.728 42.059 -0.617 0.000 0.894 124 L HN 0.172 nan 8.230 nan 0.000 0.432 125 P HA -0.189 nan 4.420 nan 0.000 0.222 125 P C 1.159 178.253 177.300 -0.342 0.000 1.147 125 P CA 1.294 63.999 63.100 -0.658 0.000 0.790 125 P CB -0.039 31.290 31.700 -0.619 0.000 0.780 126 Q N -0.308 119.324 119.800 -0.280 0.000 2.436 126 Q HA -0.030 4.310 4.340 0.000 0.000 0.209 126 Q C 1.919 177.795 176.000 -0.206 0.000 0.965 126 Q CA 1.166 56.859 55.803 -0.183 0.000 0.910 126 Q CB -0.142 28.529 28.738 -0.112 0.000 0.980 126 Q HN 0.295 nan 8.270 nan 0.000 0.491 127 V N -4.051 115.681 119.914 -0.302 0.000 3.484 127 V HA 0.241 4.361 4.120 0.000 0.000 0.252 127 V C 0.526 176.416 176.094 -0.339 0.000 1.282 127 V CA -0.078 62.008 62.300 -0.356 0.000 1.104 127 V CB 0.168 31.652 31.823 -0.565 0.000 0.868 127 V HN 0.017 nan 8.190 nan 0.000 0.457 128 L N 2.939 123.965 121.223 -0.328 0.000 2.282 128 L HA 0.520 4.860 4.340 0.000 0.000 0.288 128 L C 0.491 177.272 176.870 -0.147 0.000 1.033 128 L CA -0.385 54.315 54.840 -0.232 0.000 0.807 128 L CB 1.522 43.465 42.059 -0.192 0.000 1.209 128 L HN 0.302 nan 8.230 nan 0.000 0.423 129 D N -0.611 119.729 120.400 -0.100 0.000 2.328 129 D HA -0.013 4.627 4.640 0.000 0.000 0.226 129 D C -0.078 176.221 176.300 -0.001 0.000 1.066 129 D CA 0.014 53.980 54.000 -0.057 0.000 0.861 129 D CB 0.166 40.930 40.800 -0.059 0.000 0.912 129 D HN 0.310 nan 8.370 nan 0.000 0.521 130 D N -0.281 120.139 120.400 0.033 0.000 2.473 130 D HA 0.261 4.901 4.640 0.000 0.000 0.253 130 D C -1.997 174.413 176.300 0.184 0.000 1.233 130 D CA -0.769 53.284 54.000 0.088 0.000 0.908 130 D CB 0.414 41.255 40.800 0.069 0.000 1.170 130 D HN 0.039 nan 8.370 nan 0.000 0.558 131 Y N 3.076 123.391 120.300 0.024 0.000 2.301 131 Y HA 0.233 4.783 4.550 0.000 0.000 0.325 131 Y C -1.419 174.543 175.900 0.103 0.000 1.103 131 Y CA -0.930 57.184 58.100 0.023 0.000 1.182 131 Y CB 1.184 39.571 38.460 -0.122 0.000 1.139 131 Y HN 0.225 nan 8.280 nan 0.000 0.443 132 D N 5.102 125.408 120.400 -0.156 0.000 2.374 132 D HA 0.250 4.890 4.640 0.000 0.000 0.240 132 D C 0.904 176.989 176.300 -0.358 0.000 1.229 132 D CA 0.667 54.584 54.000 -0.139 0.000 0.895 132 D CB 1.629 42.422 40.800 -0.012 0.000 1.046 132 D HN 0.853 nan 8.370 nan 0.000 0.498 133 A N 4.637 127.268 122.820 -0.316 0.000 1.940 133 A HA -0.162 4.158 4.320 0.000 0.000 0.219 133 A C 2.251 179.820 177.584 -0.025 0.000 1.176 133 A CA 0.920 52.847 52.037 -0.183 0.000 0.631 133 A CB -0.257 18.809 19.000 0.110 0.000 0.814 133 A HN 0.713 nan 8.150 nan 0.000 0.446 134 L N -1.083 120.133 121.223 -0.012 0.000 2.027 134 L HA -0.155 4.185 4.340 0.000 0.000 0.206 134 L C 3.149 180.029 176.870 0.016 0.000 1.074 134 L CA 1.045 55.896 54.840 0.019 0.000 0.745 134 L CB -0.567 41.500 42.059 0.013 0.000 0.898 134 L HN 0.435 nan 8.230 nan 0.000 0.433 135 A N -0.586 122.224 122.820 -0.016 0.000 1.877 135 A HA -0.247 4.073 4.320 0.000 0.000 0.216 135 A C 1.921 179.457 177.584 -0.080 0.000 1.186 135 A CA 1.587 53.585 52.037 -0.064 0.000 0.620 135 A CB -1.087 17.846 19.000 -0.113 0.000 0.822 135 A HN 0.488 nan 8.150 nan 0.000 0.443 136 W N 0.106 121.322 121.300 -0.139 0.000 2.338 136 W HA -0.140 4.520 4.660 0.000 0.000 0.304 136 W C 2.439 178.963 176.519 0.008 0.000 1.212 136 W CA 1.925 59.227 57.345 -0.071 0.000 1.264 136 W CB -0.076 29.301 29.460 -0.138 0.000 1.142 136 W HN 0.315 nan 8.180 nan 0.000 0.512 137 K N 0.493 121.032 120.400 0.231 0.000 2.032 137 K HA -0.238 4.082 4.320 0.000 0.000 0.209 137 K C 2.249 178.917 176.600 0.114 0.000 1.048 137 K CA 2.246 58.637 56.287 0.173 0.000 0.927 137 K CB -0.464 32.115 32.500 0.133 0.000 0.712 137 K HN 0.195 nan 8.250 nan 0.000 0.441 138 S N 0.038 115.780 115.700 0.071 0.000 2.368 138 S HA -0.148 4.322 4.470 0.000 0.000 0.224 138 S C 2.381 176.998 174.600 0.028 0.000 1.029 138 S CA 1.181 59.410 58.200 0.048 0.000 0.988 138 S CB -0.814 62.408 63.200 0.037 0.000 0.838 138 S HN 0.441 nan 8.310 nan 0.000 0.462 139 c N 1.618 120.213 118.600 -0.008 0.000 2.432 139 c HA 0.144 4.714 4.570 0.000 0.000 0.277 139 c C 2.735 176.825 174.090 0.000 0.000 1.249 139 c CA 0.574 56.873 56.329 -0.049 0.000 1.725 139 c CB -1.656 40.749 42.510 -0.174 0.000 2.028 139 c HN 0.578 nan 8.230 nan 0.000 0.477 140 L N 0.694 121.961 121.223 0.073 0.000 2.131 140 L HA -0.184 4.156 4.340 0.000 0.000 0.210 140 L C 2.707 179.649 176.870 0.120 0.000 1.092 140 L CA 1.482 56.404 54.840 0.137 0.000 0.759 140 L CB -0.642 41.560 42.059 0.239 0.000 0.903 140 L HN 0.425 nan 8.230 nan 0.000 0.435 141 K N 0.176 120.636 120.400 0.099 0.000 2.025 141 K HA -0.141 4.179 4.320 0.000 0.000 0.207 141 K C 2.080 178.710 176.600 0.051 0.000 1.049 141 K CA 1.370 57.707 56.287 0.084 0.000 0.933 141 K CB -0.314 32.228 32.500 0.071 0.000 0.714 141 K HN 0.329 nan 8.250 nan 0.000 0.438 142 G N 1.729 110.546 108.800 0.027 0.000 2.476 142 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 142 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 142 G C 1.543 176.444 174.900 0.001 0.000 1.164 142 G CA 1.190 46.290 45.100 -0.000 0.000 0.768 142 G HN 0.270 nan 8.290 nan 0.000 0.560 143 I N 0.333 120.914 120.570 0.018 0.000 2.142 143 I HA -0.152 4.018 4.170 0.000 0.000 0.240 143 I C 2.776 178.927 176.117 0.057 0.000 1.078 143 I CA 0.815 62.132 61.300 0.029 0.000 1.343 143 I CB -0.338 37.684 38.000 0.036 0.000 1.046 143 I HN 0.114 nan 8.210 nan 0.000 0.405 144 L N 0.005 121.300 121.223 0.120 0.000 2.079 144 L HA -0.224 4.116 4.340 0.000 0.000 0.210 144 L C 2.607 179.497 176.870 0.033 0.000 1.081 144 L CA 1.535 56.492 54.840 0.194 0.000 0.752 144 L CB -0.892 41.342 42.059 0.290 0.000 0.896 144 L HN 0.290 nan 8.230 nan 0.000 0.433 145 T N -1.097 113.456 114.554 -0.001 0.000 2.812 145 T HA -0.167 4.183 4.350 0.000 0.000 0.264 145 T C 1.972 176.597 174.700 -0.126 0.000 1.042 145 T CA 1.107 63.168 62.100 -0.065 0.000 1.140 145 T CB -0.012 68.833 68.868 -0.038 0.000 0.870 145 T HN 0.055 nan 8.240 nan 0.000 0.445 146 K N 1.024 121.366 120.400 -0.096 0.000 2.097 146 K HA 0.128 4.448 4.320 0.000 0.000 0.206 146 K C 1.919 178.420 176.600 -0.165 0.000 1.049 146 K CA 0.945 57.167 56.287 -0.109 0.000 0.933 146 K CB -0.427 32.033 32.500 -0.066 0.000 0.717 146 K HN 0.363 nan 8.250 nan 0.000 0.442 147 I N 0.148 120.602 120.570 -0.194 0.000 2.614 147 I HA -0.182 3.988 4.170 0.000 0.000 0.258 147 I C 1.320 177.075 176.117 -0.603 0.000 1.189 147 I CA 1.195 62.314 61.300 -0.302 0.000 1.462 147 I CB -0.117 37.767 38.000 -0.193 0.000 1.092 147 I HN 0.117 nan 8.210 nan 0.000 0.442 148 S N -1.060 114.236 115.700 -0.672 0.000 2.578 148 S HA 0.077 4.547 4.470 0.000 0.000 0.231 148 S C 1.721 176.098 174.600 -0.371 0.000 0.994 148 S CA 0.076 57.828 58.200 -0.746 0.000 0.956 148 S CB -0.109 62.524 63.200 -0.945 0.000 0.870 148 S HN 0.408 nan 8.310 nan 0.000 0.494 149 S N 2.647 118.182 115.700 -0.275 0.000 2.399 149 S HA -0.012 4.458 4.470 0.000 0.000 0.231 149 S C 1.565 176.061 174.600 -0.174 0.000 1.022 149 S CA 0.245 58.333 58.200 -0.187 0.000 0.983 149 S CB -0.557 62.551 63.200 -0.153 0.000 0.803 149 S HN 0.541 nan 8.310 nan 0.000 0.480 150 R N 0.817 121.194 120.500 -0.204 0.000 2.423 150 R HA 0.400 4.740 4.340 0.000 0.000 0.248 150 R C -0.120 176.097 176.300 -0.137 0.000 1.019 150 R CA -0.056 55.940 56.100 -0.175 0.000 1.119 150 R CB -0.323 29.841 30.300 -0.227 0.000 1.176 150 R HN 0.433 nan 8.270 nan 0.000 0.526 151 L N 0.000 121.136 121.223 -0.145 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 151 L CB 0.000 41.978 42.059 -0.136 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502