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 3iz4_1_B DATA FIRST_RESID 2 DATA SEQUENCE APVLENRRAR HDYEILETYE AGIALKGTEV KSLRAGKVDF TGSFARFEDG DATA SEQUENCE ELYLENLYIA PYXXXXYANV DPRRKRKLLL HKHELRRLLG KVEQKGLTLV DATA SEQUENCE PLKIYFNERG YAKVLLGLAR GK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.402 177.584 -0.303 0.000 1.274 2 A CA 0.000 51.789 52.037 -0.413 0.000 0.836 2 A CB 0.000 18.384 19.000 -1.027 0.000 0.831 3 P HA 0.490 nan 4.420 nan 0.000 0.270 3 P C -0.984 176.242 177.300 -0.124 0.000 1.223 3 P CA -0.282 62.705 63.100 -0.189 0.000 0.785 3 P CB 0.532 32.123 31.700 -0.181 0.000 0.923 4 V N 2.234 122.122 119.914 -0.043 0.000 2.588 4 V HA 0.373 4.494 4.120 0.001 0.000 0.304 4 V C -0.509 175.579 176.094 -0.011 0.000 1.042 4 V CA -0.503 61.807 62.300 0.017 0.000 0.877 4 V CB 1.563 33.412 31.823 0.043 0.000 0.996 4 V HN 0.303 nan 8.190 nan 0.000 0.425 5 L N 5.198 126.404 121.223 -0.029 0.000 2.381 5 L HA 0.596 4.936 4.340 0.001 0.000 0.274 5 L C 0.133 177.033 176.870 0.050 0.000 0.988 5 L CA -0.323 54.505 54.840 -0.019 0.000 0.824 5 L CB 1.848 43.853 42.059 -0.091 0.000 1.263 5 L HN 0.746 nan 8.230 nan 0.000 0.410 6 E N 2.037 122.311 120.200 0.123 0.000 2.312 6 E HA 0.273 4.623 4.350 0.001 0.000 0.259 6 E C -0.995 175.783 176.600 0.297 0.000 1.122 6 E CA -0.600 55.906 56.400 0.177 0.000 0.922 6 E CB 1.076 30.826 29.700 0.084 0.000 1.109 6 E HN 0.376 nan 8.360 nan 0.000 0.442 7 N N 0.092 118.917 118.700 0.208 0.000 2.400 7 N HA 0.158 4.899 4.740 0.001 0.000 0.288 7 N C 0.501 176.002 175.510 -0.015 0.000 1.024 7 N CA -0.572 52.508 53.050 0.050 0.000 0.894 7 N CB 1.542 39.984 38.487 -0.075 0.000 1.173 7 N HN 0.494 nan 8.380 nan 0.000 0.487 8 R N 2.041 122.513 120.500 -0.046 0.000 2.081 8 R HA -0.035 4.306 4.340 0.001 0.000 0.235 8 R C 1.454 177.752 176.300 -0.004 0.000 1.131 8 R CA 1.703 57.792 56.100 -0.019 0.000 0.960 8 R CB 0.079 30.364 30.300 -0.025 0.000 0.856 8 R HN 0.652 nan 8.270 nan 0.000 0.436 9 R N -0.655 119.835 120.500 -0.018 0.000 2.388 9 R HA 0.295 4.635 4.340 0.001 0.000 0.247 9 R C 1.424 177.757 176.300 0.055 0.000 0.931 9 R CA 0.621 56.764 56.100 0.072 0.000 1.082 9 R CB 0.178 30.529 30.300 0.085 0.000 1.135 9 R HN 0.126 nan 8.270 nan 0.000 0.525 10 A N 1.924 124.744 122.820 0.001 0.000 1.940 10 A HA -0.099 4.222 4.320 0.001 0.000 0.219 10 A C 1.713 179.369 177.584 0.119 0.000 1.176 10 A CA 1.030 53.079 52.037 0.020 0.000 0.631 10 A CB -0.178 18.832 19.000 0.016 0.000 0.814 10 A HN 0.361 nan 8.150 nan 0.000 0.446 11 R N -2.192 118.378 120.500 0.118 0.000 2.700 11 R HA 0.185 4.525 4.340 0.001 0.000 0.377 11 R C 0.775 177.175 176.300 0.168 0.000 1.130 11 R CA 0.051 56.224 56.100 0.123 0.000 1.055 11 R CB 0.138 30.483 30.300 0.076 0.000 1.387 11 R HN 0.729 nan 8.270 nan 0.000 0.580 12 H N 1.200 120.318 119.070 0.079 0.000 2.343 12 H HA 0.034 4.591 4.556 0.001 0.000 0.322 12 H C 0.756 176.137 175.328 0.089 0.000 1.194 12 H CA 1.263 57.352 56.048 0.069 0.000 1.780 12 H CB 0.390 30.185 29.762 0.055 0.000 1.521 12 H HN 0.080 nan 8.280 nan 0.000 0.638 13 D N -0.804 119.558 120.400 -0.063 0.000 2.463 13 D HA 0.062 4.702 4.640 0.001 0.000 0.224 13 D C -0.706 175.608 176.300 0.023 0.000 1.174 13 D CA -0.276 53.644 54.000 -0.134 0.000 0.829 13 D CB -0.754 39.844 40.800 -0.337 0.000 0.993 13 D HN 0.285 nan 8.370 nan 0.000 0.497 14 Y N 0.473 120.749 120.300 -0.039 0.000 2.376 14 Y HA 0.352 4.903 4.550 0.001 0.000 0.340 14 Y C -0.031 175.868 175.900 -0.001 0.000 0.965 14 Y CA -0.953 57.139 58.100 -0.013 0.000 1.078 14 Y CB 2.158 40.620 38.460 0.005 0.000 1.193 14 Y HN -0.152 nan 8.280 nan 0.000 0.452 15 E N 4.651 124.823 120.200 -0.047 0.000 2.222 15 E HA 0.423 4.773 4.350 0.001 0.000 0.267 15 E C -1.608 174.994 176.600 0.003 0.000 0.884 15 E CA -0.732 55.663 56.400 -0.009 0.000 0.764 15 E CB 1.328 31.001 29.700 -0.044 0.000 1.169 15 E HN 0.499 nan 8.360 nan 0.000 0.413 16 I N 5.984 126.572 120.570 0.030 0.000 2.355 16 I HA 0.092 4.262 4.170 0.001 0.000 0.288 16 I C 0.921 177.038 176.117 -0.001 0.000 0.999 16 I CA -0.420 60.899 61.300 0.032 0.000 1.163 16 I CB 1.033 39.062 38.000 0.047 0.000 1.316 16 I HN 0.648 nan 8.210 nan 0.000 0.454 17 L N 5.456 126.673 121.223 -0.009 0.000 2.127 17 L HA 0.219 4.560 4.340 0.001 0.000 0.203 17 L C 0.717 177.560 176.870 -0.045 0.000 1.080 17 L CA 1.684 56.512 54.840 -0.020 0.000 0.768 17 L CB 0.078 42.132 42.059 -0.009 0.000 0.924 17 L HN 0.751 nan 8.230 nan 0.000 0.444 18 E N -1.457 118.694 120.200 -0.083 0.000 2.366 18 E HA 0.432 4.783 4.350 0.001 0.000 0.278 18 E C -1.416 174.980 176.600 -0.339 0.000 0.923 18 E CA -0.401 55.887 56.400 -0.187 0.000 0.761 18 E CB 1.579 31.178 29.700 -0.167 0.000 1.231 18 E HN 0.143 nan 8.360 nan 0.000 0.443 19 T N -0.045 114.235 114.554 -0.455 0.000 2.893 19 T HA 0.686 5.037 4.350 0.001 0.000 0.291 19 T C -1.074 173.283 174.700 -0.572 0.000 1.028 19 T CA -0.595 61.261 62.100 -0.406 0.000 0.995 19 T CB 0.741 69.526 68.868 -0.139 0.000 1.051 19 T HN 0.338 nan 8.240 nan 0.000 0.470 20 Y N -0.275 120.072 120.300 0.078 0.000 2.609 20 Y HA 0.614 5.165 4.550 0.001 0.000 0.342 20 Y C -0.136 175.819 175.900 0.090 0.000 1.058 20 Y CA -1.325 56.822 58.100 0.079 0.000 1.055 20 Y CB 1.820 40.302 38.460 0.036 0.000 1.292 20 Y HN 0.918 nan 8.280 nan 0.000 0.476 21 E N 0.977 121.341 120.200 0.274 0.000 2.222 21 E HA 0.908 5.259 4.350 0.001 0.000 0.267 21 E C -1.610 175.057 176.600 0.113 0.000 0.884 21 E CA -1.356 55.167 56.400 0.205 0.000 0.764 21 E CB 2.412 32.259 29.700 0.244 0.000 1.169 21 E HN 0.694 nan 8.360 nan 0.000 0.413 22 A N 2.419 125.263 122.820 0.040 0.000 2.371 22 A HA 0.729 5.049 4.320 0.001 0.000 0.311 22 A C 0.128 177.660 177.584 -0.086 0.000 1.068 22 A CA -0.339 51.679 52.037 -0.033 0.000 0.744 22 A CB 1.510 20.476 19.000 -0.057 0.000 1.239 22 A HN 0.744 nan 8.150 nan 0.000 0.435 23 G N 0.540 109.285 108.800 -0.092 0.000 2.594 23 G HA2 0.504 4.465 3.960 0.001 0.000 0.243 23 G HA3 0.504 4.465 3.960 0.001 0.000 0.243 23 G C -0.198 174.619 174.900 -0.139 0.000 1.229 23 G CA -0.282 44.740 45.100 -0.130 0.000 0.843 23 G HN 0.741 nan 8.290 nan 0.000 0.578 24 I N 0.173 120.640 120.570 -0.172 0.000 2.603 24 I HA 0.557 4.728 4.170 0.001 0.000 0.300 24 I C 0.230 176.245 176.117 -0.170 0.000 1.017 24 I CA -1.147 60.050 61.300 -0.172 0.000 1.098 24 I CB 2.358 40.244 38.000 -0.189 0.000 1.279 24 I HN 0.516 nan 8.210 nan 0.000 0.437 25 A N 5.145 127.873 122.820 -0.154 0.000 2.256 25 A HA 0.682 5.003 4.320 0.001 0.000 0.317 25 A C -0.365 177.141 177.584 -0.129 0.000 1.318 25 A CA -0.264 51.693 52.037 -0.134 0.000 0.894 25 A CB 0.515 19.450 19.000 -0.107 0.000 1.165 25 A HN 0.595 nan 8.150 nan 0.000 0.525 26 L N 1.519 122.646 121.223 -0.160 0.000 2.578 26 L HA 0.592 4.932 4.340 0.001 0.000 0.193 26 L C 0.622 177.435 176.870 -0.094 0.000 1.422 26 L CA 0.754 55.513 54.840 -0.137 0.000 2.947 26 L CB -0.288 41.654 42.059 -0.194 0.000 2.780 26 L HN 0.662 nan 8.230 nan 0.000 1.031 27 K N -1.620 118.717 120.400 -0.106 0.000 2.546 27 K HA 0.407 4.728 4.320 0.001 0.000 0.264 27 K C 0.464 177.012 176.600 -0.087 0.000 0.937 27 K CA -0.044 56.211 56.287 -0.053 0.000 0.833 27 K CB 1.561 34.060 32.500 -0.001 0.000 1.378 27 K HN 0.304 nan 8.250 nan 0.000 0.432 28 G N 0.078 108.868 108.800 -0.016 0.000 2.448 28 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 28 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 28 G C 1.271 176.165 174.900 -0.009 0.000 1.127 28 G CA 1.808 46.915 45.100 0.012 0.000 0.766 28 G HN 0.648 nan 8.290 nan 0.000 0.552 29 T N 0.492 115.049 114.554 0.004 0.000 2.720 29 T HA -0.143 4.207 4.350 0.001 0.000 0.268 29 T C 2.191 176.819 174.700 -0.119 0.000 1.037 29 T CA 2.070 64.147 62.100 -0.038 0.000 1.144 29 T CB -0.271 68.628 68.868 0.053 0.000 0.864 29 T HN 0.542 nan 8.240 nan 0.000 0.444 30 E N 0.061 120.199 120.200 -0.103 0.000 2.110 30 E HA -0.073 4.278 4.350 0.001 0.000 0.193 30 E C 2.387 178.901 176.600 -0.144 0.000 0.988 30 E CA 1.255 57.575 56.400 -0.133 0.000 0.804 30 E CB -0.186 29.442 29.700 -0.120 0.000 0.745 30 E HN 0.384 nan 8.360 nan 0.000 0.458 31 V N 1.895 121.717 119.914 -0.154 0.000 2.392 31 V HA -0.257 3.864 4.120 0.001 0.000 0.249 31 V C 2.115 178.180 176.094 -0.048 0.000 1.059 31 V CA 1.522 63.757 62.300 -0.108 0.000 1.051 31 V CB -0.448 31.192 31.823 -0.305 0.000 0.658 31 V HN 0.159 nan 8.190 nan 0.000 0.455 32 K N 0.094 120.420 120.400 -0.122 0.000 2.057 32 K HA -0.126 4.195 4.320 0.001 0.000 0.207 32 K C 2.486 178.896 176.600 -0.315 0.000 1.049 32 K CA 1.738 57.895 56.287 -0.217 0.000 0.931 32 K CB -0.964 31.334 32.500 -0.337 0.000 0.714 32 K HN 0.448 nan 8.250 nan 0.000 0.440 33 S N 0.978 116.484 115.700 -0.323 0.000 2.368 33 S HA -0.036 4.435 4.470 0.001 0.000 0.225 33 S C 1.932 176.407 174.600 -0.208 0.000 1.030 33 S CA 0.683 58.718 58.200 -0.274 0.000 0.999 33 S CB -0.152 62.918 63.200 -0.218 0.000 0.844 33 S HN 0.255 nan 8.310 nan 0.000 0.459 34 L N 0.838 121.957 121.223 -0.173 0.000 2.141 34 L HA -0.021 4.320 4.340 0.001 0.000 0.209 34 L C 2.693 179.344 176.870 -0.365 0.000 1.094 34 L CA 0.982 55.712 54.840 -0.183 0.000 0.763 34 L CB -0.235 41.811 42.059 -0.023 0.000 0.908 34 L HN 0.301 nan 8.230 nan 0.000 0.437 35 R N -0.559 119.745 120.500 -0.326 0.000 2.091 35 R HA -0.178 4.163 4.340 0.001 0.000 0.238 35 R C 2.299 178.429 176.300 -0.283 0.000 1.136 35 R CA 1.372 57.248 56.100 -0.374 0.000 0.959 35 R CB -0.474 29.724 30.300 -0.170 0.000 0.856 35 R HN 0.398 nan 8.270 nan 0.000 0.437 36 A N -0.137 122.549 122.820 -0.223 0.000 1.902 36 A HA 0.008 4.329 4.320 0.001 0.000 0.217 36 A C 1.627 179.117 177.584 -0.156 0.000 1.181 36 A CA 1.737 53.674 52.037 -0.166 0.000 0.623 36 A CB -0.358 18.555 19.000 -0.146 0.000 0.818 36 A HN 0.513 nan 8.150 nan 0.000 0.443 37 G N -1.645 107.049 108.800 -0.176 0.000 2.151 37 G HA2 -0.132 3.829 3.960 0.001 0.000 0.140 37 G HA3 -0.132 3.829 3.960 0.001 0.000 0.140 37 G C 0.005 174.840 174.900 -0.108 0.000 1.020 37 G CA 0.087 45.093 45.100 -0.156 0.000 0.688 37 G HN 0.433 nan 8.290 nan 0.000 0.500 38 K N 0.876 121.213 120.400 -0.104 0.000 2.243 38 K HA 0.478 4.799 4.320 0.001 0.000 0.232 38 K C -0.131 176.419 176.600 -0.083 0.000 1.237 38 K CA 0.036 56.280 56.287 -0.073 0.000 1.161 38 K CB 1.179 33.640 32.500 -0.065 0.000 1.505 38 K HN 0.198 nan 8.250 nan 0.000 0.271 39 V N 0.826 120.708 119.914 -0.053 0.000 3.130 39 V HA 0.419 4.540 4.120 0.001 0.000 0.310 39 V C -1.725 174.396 176.094 0.044 0.000 1.158 39 V CA -0.772 61.503 62.300 -0.041 0.000 1.029 39 V CB 2.713 34.491 31.823 -0.075 0.000 1.057 39 V HN 0.555 nan 8.190 nan 0.000 0.436 40 D N 1.299 121.762 120.400 0.106 0.000 2.857 40 D HA 0.416 5.057 4.640 0.001 0.000 0.227 40 D C -0.906 175.539 176.300 0.241 0.000 1.192 40 D CA -0.312 53.787 54.000 0.165 0.000 0.857 40 D CB 1.868 42.772 40.800 0.173 0.000 1.645 40 D HN 0.333 nan 8.370 nan 0.000 0.482 41 F N 1.668 121.641 119.950 0.039 0.000 2.688 41 F HA 0.315 4.842 4.527 0.000 0.000 0.310 41 F C 0.094 175.911 175.800 0.027 0.000 1.098 41 F CA -0.066 57.950 58.000 0.027 0.000 1.228 41 F CB 0.193 39.206 39.000 0.021 0.000 1.042 41 F HN 0.218 nan 8.300 nan 0.000 0.557 42 T N 1.117 115.726 114.554 0.091 0.000 2.765 42 T HA 0.371 4.721 4.350 0.001 0.000 0.284 42 T C 1.180 175.863 174.700 -0.029 0.000 0.946 42 T CA 1.072 63.170 62.100 -0.002 0.000 1.185 42 T CB -0.248 68.637 68.868 0.028 0.000 0.887 42 T HN 0.608 nan 8.240 nan 0.000 0.532 43 G N 3.142 111.889 108.800 -0.088 0.000 2.143 43 G HA2 -0.276 3.685 3.960 0.001 0.000 0.248 43 G HA3 -0.276 3.685 3.960 0.001 0.000 0.248 43 G C 0.425 175.350 174.900 0.042 0.000 0.991 43 G CA 0.186 45.281 45.100 -0.009 0.000 0.689 43 G HN 0.895 nan 8.290 nan 0.000 0.522 44 S N -0.145 115.489 115.700 -0.110 0.000 2.563 44 S HA 0.633 5.103 4.470 0.001 0.000 0.284 44 S C 0.119 174.734 174.600 0.025 0.000 1.331 44 S CA 0.794 58.934 58.200 -0.100 0.000 1.047 44 S CB 0.054 63.211 63.200 -0.072 0.000 0.859 44 S HN 1.607 nan 8.310 nan 0.000 0.514 45 F N 0.637 120.578 119.950 -0.016 0.000 2.741 45 F HA 0.835 5.363 4.527 0.001 0.000 0.313 45 F C -0.808 174.993 175.800 0.001 0.000 1.153 45 F CA -1.041 56.949 58.000 -0.016 0.000 0.931 45 F CB 0.908 39.896 39.000 -0.020 0.000 1.335 45 F HN 0.664 nan 8.300 nan 0.000 0.460 46 A N 1.425 124.375 122.820 0.217 0.000 2.498 46 A HA 0.969 5.290 4.320 0.001 0.000 0.298 46 A C -1.169 176.474 177.584 0.098 0.000 1.075 46 A CA -1.040 51.044 52.037 0.079 0.000 0.714 46 A CB 2.085 21.057 19.000 -0.047 0.000 1.299 46 A HN 0.889 nan 8.150 nan 0.000 0.407 47 R N -0.430 120.086 120.500 0.026 0.000 2.799 47 R HA 0.545 4.885 4.340 0.001 0.000 0.270 47 R C -1.737 174.504 176.300 -0.098 0.000 1.010 47 R CA -0.626 55.471 56.100 -0.006 0.000 0.916 47 R CB 1.681 32.075 30.300 0.158 0.000 1.228 47 R HN 0.591 nan 8.270 nan 0.000 0.469 48 F N 0.969 120.988 119.950 0.116 0.000 2.411 48 F HA 0.297 4.825 4.527 0.001 0.000 0.355 48 F C 0.414 176.274 175.800 0.101 0.000 1.117 48 F CA 0.002 58.061 58.000 0.098 0.000 1.139 48 F CB 1.267 40.306 39.000 0.064 0.000 1.120 48 F HN 0.274 nan 8.300 nan 0.000 0.493 49 E N 3.128 123.505 120.200 0.294 0.000 2.260 49 E HA 0.127 4.477 4.350 0.001 0.000 0.266 49 E C -1.001 175.720 176.600 0.201 0.000 0.887 49 E CA -0.577 55.955 56.400 0.219 0.000 0.777 49 E CB 0.917 30.739 29.700 0.203 0.000 1.205 49 E HN 0.597 nan 8.360 nan 0.000 0.414 50 D N 3.585 124.069 120.400 0.140 0.000 2.706 50 D HA -0.244 4.396 4.640 0.001 0.000 0.230 50 D C 0.625 176.983 176.300 0.098 0.000 1.184 50 D CA 1.555 55.617 54.000 0.104 0.000 0.628 50 D CB -0.763 40.090 40.800 0.089 0.000 1.019 50 D HN 0.997 nan 8.370 nan 0.000 0.415 51 G N 0.285 109.150 108.800 0.110 0.000 2.159 51 G HA2 -0.325 3.636 3.960 0.001 0.000 0.256 51 G HA3 -0.325 3.636 3.960 0.001 0.000 0.256 51 G C 0.129 175.098 174.900 0.115 0.000 0.977 51 G CA 0.800 45.954 45.100 0.091 0.000 0.652 51 G HN 0.599 nan 8.290 nan 0.000 0.531 52 E N -1.120 119.169 120.200 0.149 0.000 2.378 52 E HA 0.747 5.098 4.350 0.001 0.000 0.265 52 E C -1.219 175.447 176.600 0.110 0.000 0.932 52 E CA -1.176 55.275 56.400 0.086 0.000 0.795 52 E CB 1.524 31.222 29.700 -0.003 0.000 1.296 52 E HN 0.292 nan 8.360 nan 0.000 0.438 53 L N 2.580 123.773 121.223 -0.050 0.000 2.305 53 L HA 0.445 4.786 4.340 0.001 0.000 0.284 53 L C -1.882 174.892 176.870 -0.160 0.000 1.013 53 L CA -0.344 54.383 54.840 -0.187 0.000 0.819 53 L CB 0.968 42.859 42.059 -0.280 0.000 1.227 53 L HN 0.525 nan 8.230 nan 0.000 0.417 54 Y N 4.796 125.016 120.300 -0.134 0.000 2.350 54 Y HA 0.495 5.045 4.550 0.001 0.000 0.338 54 Y C -0.506 175.334 175.900 -0.100 0.000 0.961 54 Y CA -0.785 57.265 58.100 -0.083 0.000 1.100 54 Y CB 1.878 40.314 38.460 -0.041 0.000 1.179 54 Y HN 0.458 nan 8.280 nan 0.000 0.454 55 L N 5.869 127.167 121.223 0.125 0.000 2.312 55 L HA 0.183 4.523 4.340 0.001 0.000 0.287 55 L C 0.900 177.756 176.870 -0.024 0.000 1.091 55 L CA 0.297 55.136 54.840 -0.001 0.000 0.846 55 L CB 0.577 42.622 42.059 -0.022 0.000 1.219 55 L HN 0.803 nan 8.230 nan 0.000 0.439 56 E N 1.632 121.720 120.200 -0.187 0.000 2.072 56 E HA -0.121 4.230 4.350 0.001 0.000 0.191 56 E C 0.390 176.812 176.600 -0.297 0.000 0.985 56 E CA 0.864 57.119 56.400 -0.243 0.000 0.801 56 E CB 0.169 29.719 29.700 -0.250 0.000 0.750 56 E HN 0.462 nan 8.360 nan 0.000 0.452 57 N N 0.165 118.564 118.700 -0.502 0.000 2.399 57 N HA 0.456 5.197 4.740 0.001 0.000 0.284 57 N C -1.708 173.717 175.510 -0.141 0.000 1.025 57 N CA -0.401 52.461 53.050 -0.313 0.000 0.885 57 N CB 1.156 39.390 38.487 -0.422 0.000 1.339 57 N HN 0.038 nan 8.380 nan 0.000 0.487 58 L N 2.917 124.146 121.223 0.010 0.000 3.546 58 L HA 0.265 4.605 4.340 0.001 0.000 0.258 58 L C -2.266 174.695 176.870 0.152 0.000 0.984 58 L CA -0.720 54.185 54.840 0.109 0.000 1.078 58 L CB 0.672 42.792 42.059 0.102 0.000 1.801 58 L HN 0.628 nan 8.230 nan 0.000 0.497 59 Y N 5.399 125.717 120.300 0.031 0.000 2.364 59 Y HA 0.786 5.337 4.550 0.000 0.000 0.340 59 Y C -0.938 174.967 175.900 0.008 0.000 0.975 59 Y CA -0.817 57.292 58.100 0.014 0.000 1.089 59 Y CB 1.546 40.016 38.460 0.017 0.000 1.192 59 Y HN 0.382 nan 8.280 nan 0.000 0.454 60 I N 5.455 125.587 120.570 -0.731 0.000 2.466 60 I HA 0.647 4.818 4.170 0.001 0.000 0.289 60 I C -0.368 175.257 176.117 -0.820 0.000 1.026 60 I CA -1.036 59.935 61.300 -0.548 0.000 1.078 60 I CB 1.778 39.594 38.000 -0.307 0.000 1.249 60 I HN 0.742 nan 8.210 nan 0.000 0.429 61 A N 7.195 129.715 122.820 -0.501 0.000 2.302 61 A HA 0.759 5.080 4.320 0.001 0.000 0.285 61 A C -2.439 175.048 177.584 -0.163 0.000 1.105 61 A CA -1.424 50.433 52.037 -0.299 0.000 0.816 61 A CB -0.066 18.897 19.000 -0.062 0.000 1.067 61 A HN 0.422 nan 8.150 nan 0.000 0.489 62 P HA -0.007 nan 4.420 nan 0.000 0.270 62 P C -0.049 177.254 177.300 0.005 0.000 1.221 62 P CA 0.075 63.153 63.100 -0.036 0.000 0.788 62 P CB 0.152 31.863 31.700 0.018 0.000 0.904 69 A N 0.748 123.334 122.820 -0.389 0.000 2.557 69 A HA 0.553 4.873 4.320 0.001 0.000 0.292 69 A C -1.709 175.812 177.584 -0.106 0.000 1.139 69 A CA -0.907 51.001 52.037 -0.215 0.000 0.665 69 A CB 0.810 19.648 19.000 -0.270 0.000 1.285 69 A HN 0.573 nan 8.150 nan 0.000 0.433 70 N N 0.730 119.402 118.700 -0.046 0.000 2.670 70 N HA 0.285 5.026 4.740 0.001 0.000 0.296 70 N C -0.799 174.720 175.510 0.015 0.000 1.216 70 N CA 0.414 53.470 53.050 0.010 0.000 1.123 70 N CB -0.057 38.434 38.487 0.007 0.000 1.459 70 N HN 0.369 nan 8.380 nan 0.000 0.509 71 V N 1.245 121.202 119.914 0.072 0.000 2.350 71 V HA 0.090 4.210 4.120 0.001 0.000 0.276 71 V C 0.350 176.506 176.094 0.105 0.000 1.028 71 V CA -1.045 61.313 62.300 0.096 0.000 0.860 71 V CB 1.423 33.357 31.823 0.185 0.000 0.990 71 V HN 0.331 nan 8.190 nan 0.000 0.453 72 D N 7.810 128.254 120.400 0.073 0.000 2.401 72 D HA 0.170 4.810 4.640 0.001 0.000 0.254 72 D C -1.278 175.065 176.300 0.072 0.000 1.192 72 D CA -1.506 52.537 54.000 0.072 0.000 0.885 72 D CB 1.718 42.552 40.800 0.056 0.000 1.147 72 D HN 0.311 nan 8.370 nan 0.000 0.478 73 P HA 0.146 nan 4.420 nan 0.000 0.264 73 P C 0.711 178.085 177.300 0.123 0.000 1.259 73 P CA 0.095 63.228 63.100 0.054 0.000 0.841 73 P CB 0.606 32.309 31.700 0.005 0.000 1.232 74 R N -0.479 120.113 120.500 0.153 0.000 2.334 74 R HA 0.210 4.551 4.340 0.001 0.000 0.216 74 R C 1.054 177.407 176.300 0.089 0.000 0.905 74 R CA -0.205 55.994 56.100 0.165 0.000 1.064 74 R CB 0.312 30.687 30.300 0.125 0.000 1.046 74 R HN 0.073 nan 8.270 nan 0.000 0.508 75 R N 2.085 122.624 120.500 0.065 0.000 2.536 75 R HA 0.113 4.453 4.340 0.001 0.000 0.279 75 R C -0.289 176.038 176.300 0.045 0.000 1.001 75 R CA -0.522 55.602 56.100 0.039 0.000 1.027 75 R CB 0.827 31.147 30.300 0.033 0.000 1.096 75 R HN -0.068 nan 8.270 nan 0.000 0.502 76 K N 2.795 123.211 120.400 0.028 0.000 2.414 76 K HA 0.069 4.389 4.320 0.001 0.000 0.272 76 K C -0.692 176.043 176.600 0.225 0.000 0.993 76 K CA 0.261 56.590 56.287 0.070 0.000 0.964 76 K CB 0.752 33.230 32.500 -0.037 0.000 0.925 76 K HN 0.459 nan 8.250 nan 0.000 0.487 77 R N 1.496 122.136 120.500 0.233 0.000 2.740 77 R HA 0.264 4.605 4.340 0.001 0.000 0.282 77 R C -0.754 175.509 176.300 -0.061 0.000 0.969 77 R CA -1.055 55.110 56.100 0.108 0.000 0.918 77 R CB 1.987 32.289 30.300 0.004 0.000 1.175 77 R HN 0.574 nan 8.270 nan 0.000 0.464 78 K N 1.916 122.152 120.400 -0.274 0.000 2.118 78 K HA 0.391 4.711 4.320 0.001 0.000 0.264 78 K C -0.484 175.931 176.600 -0.308 0.000 1.000 78 K CA -0.332 55.635 56.287 -0.534 0.000 0.929 78 K CB 0.860 33.090 32.500 -0.450 0.000 1.021 78 K HN 0.243 nan 8.250 nan 0.000 0.463 79 L N 3.376 124.419 121.223 -0.299 0.000 2.356 79 L HA 0.357 4.698 4.340 0.001 0.000 0.277 79 L C -1.107 175.660 176.870 -0.171 0.000 0.996 79 L CA -1.112 53.612 54.840 -0.192 0.000 0.822 79 L CB 1.165 43.132 42.059 -0.154 0.000 1.256 79 L HN 0.288 nan 8.230 nan 0.000 0.413 80 L N 5.072 126.215 121.223 -0.133 0.000 2.282 80 L HA 0.636 4.976 4.340 0.001 0.000 0.288 80 L C -0.297 176.512 176.870 -0.101 0.000 1.033 80 L CA -0.166 54.613 54.840 -0.102 0.000 0.807 80 L CB 1.344 43.359 42.059 -0.073 0.000 1.209 80 L HN 0.555 nan 8.230 nan 0.000 0.423 81 L N 2.004 123.159 121.223 -0.114 0.000 2.622 81 L HA 0.445 4.785 4.340 0.001 0.000 0.258 81 L C -0.664 176.113 176.870 -0.156 0.000 0.996 81 L CA -0.800 53.894 54.840 -0.244 0.000 0.858 81 L CB 2.328 44.199 42.059 -0.313 0.000 1.449 81 L HN 0.562 nan 8.230 nan 0.000 0.411 82 H N 2.656 121.697 119.070 -0.048 0.000 2.972 82 H HA 0.050 4.606 4.556 0.001 0.000 0.343 82 H C 0.344 175.655 175.328 -0.029 0.000 1.054 82 H CA 0.110 56.141 56.048 -0.028 0.000 1.412 82 H CB 0.592 30.351 29.762 -0.004 0.000 1.385 82 H HN 0.478 nan 8.280 nan 0.000 0.600 83 K N 1.411 121.849 120.400 0.063 0.000 2.063 83 K HA -0.171 4.150 4.320 0.001 0.000 0.208 83 K C 1.720 178.291 176.600 -0.049 0.000 1.048 83 K CA 1.278 57.541 56.287 -0.039 0.000 0.928 83 K CB 0.039 32.463 32.500 -0.127 0.000 0.713 83 K HN 0.587 nan 8.250 nan 0.000 0.442 84 H N 0.558 119.653 119.070 0.042 0.000 2.284 84 H HA -0.030 4.526 4.556 0.001 0.000 0.304 84 H C 2.129 177.470 175.328 0.022 0.000 1.069 84 H CA 1.041 57.106 56.048 0.029 0.000 1.327 84 H CB 0.097 29.877 29.762 0.030 0.000 1.387 84 H HN 0.199 nan 8.280 nan 0.000 0.498 85 E N 0.872 121.184 120.200 0.187 0.000 2.072 85 E HA -0.105 4.246 4.350 0.001 0.000 0.191 85 E C 2.471 179.033 176.600 -0.063 0.000 0.985 85 E CA 0.252 56.694 56.400 0.070 0.000 0.801 85 E CB -0.607 29.162 29.700 0.114 0.000 0.750 85 E HN 0.211 nan 8.360 nan 0.000 0.452 86 L N 1.471 122.643 121.223 -0.085 0.000 2.046 86 L HA -0.121 4.220 4.340 0.001 0.000 0.208 86 L C 2.117 178.973 176.870 -0.022 0.000 1.077 86 L CA 1.749 56.538 54.840 -0.085 0.000 0.747 86 L CB -0.169 41.852 42.059 -0.065 0.000 0.896 86 L HN -0.063 nan 8.230 nan 0.000 0.432 87 R N -1.100 119.397 120.500 -0.006 0.000 2.240 87 R HA -0.027 4.313 4.340 0.001 0.000 0.203 87 R C 2.265 178.553 176.300 -0.021 0.000 1.011 87 R CA 0.664 56.757 56.100 -0.012 0.000 1.007 87 R CB -0.223 30.078 30.300 0.002 0.000 0.911 87 R HN 0.393 nan 8.270 nan 0.000 0.468 88 R N 1.613 122.113 120.500 0.001 0.000 2.075 88 R HA -0.076 4.264 4.340 0.001 0.000 0.226 88 R C 2.189 178.473 176.300 -0.027 0.000 1.114 88 R CA 0.978 57.077 56.100 -0.002 0.000 0.972 88 R CB -0.130 30.187 30.300 0.029 0.000 0.869 88 R HN 0.172 nan 8.270 nan 0.000 0.437 89 L N 0.652 121.851 121.223 -0.039 0.000 2.275 89 L HA -0.003 4.338 4.340 0.001 0.000 0.215 89 L C 1.946 178.790 176.870 -0.043 0.000 1.119 89 L CA 1.101 55.934 54.840 -0.012 0.000 0.790 89 L CB -0.813 41.223 42.059 -0.038 0.000 0.919 89 L HN 0.179 nan 8.230 nan 0.000 0.443 90 L N -0.626 120.491 121.223 -0.177 0.000 2.131 90 L HA 0.149 4.490 4.340 0.001 0.000 0.210 90 L C 2.270 179.037 176.870 -0.172 0.000 1.092 90 L CA 1.761 56.400 54.840 -0.335 0.000 0.759 90 L CB -1.924 39.776 42.059 -0.600 0.000 0.903 90 L HN 0.158 nan 8.230 nan 0.000 0.435 91 G N -0.570 108.170 108.800 -0.099 0.000 2.650 91 G HA2 -0.078 3.883 3.960 0.001 0.000 0.214 91 G HA3 -0.078 3.883 3.960 0.001 0.000 0.214 91 G C 1.535 176.423 174.900 -0.021 0.000 1.136 91 G CA 0.275 45.343 45.100 -0.054 0.000 0.789 91 G HN 0.441 nan 8.290 nan 0.000 0.536 92 K N 0.257 120.656 120.400 -0.001 0.000 2.062 92 K HA -0.017 4.304 4.320 0.001 0.000 0.205 92 K C 2.623 179.237 176.600 0.025 0.000 1.051 92 K CA 1.357 57.662 56.287 0.029 0.000 0.941 92 K CB -0.184 32.360 32.500 0.075 0.000 0.719 92 K HN 0.346 nan 8.250 nan 0.000 0.440 93 V N -0.677 119.246 119.914 0.016 0.000 3.041 93 V HA -0.059 4.061 4.120 0.001 0.000 0.260 93 V C 1.520 177.613 176.094 -0.001 0.000 1.105 93 V CA 1.198 63.511 62.300 0.022 0.000 1.125 93 V CB -0.346 31.508 31.823 0.052 0.000 0.730 93 V HN 0.176 nan 8.190 nan 0.000 0.479 94 E N 0.727 120.913 120.200 -0.023 0.000 2.209 94 E HA -0.211 4.139 4.350 0.001 0.000 0.196 94 E C 1.360 177.955 176.600 -0.009 0.000 0.993 94 E CA 1.253 57.639 56.400 -0.022 0.000 0.819 94 E CB -0.187 29.495 29.700 -0.031 0.000 0.745 94 E HN 0.758 nan 8.360 nan 0.000 0.477 95 Q N 0.936 120.735 119.800 -0.003 0.000 2.600 95 Q HA 0.014 4.354 4.340 0.001 0.000 0.276 95 Q C -0.625 175.376 176.000 0.001 0.000 1.006 95 Q CA 0.064 55.867 55.803 0.000 0.000 0.942 95 Q CB 0.106 28.846 28.738 0.005 0.000 1.383 95 Q HN 0.008 nan 8.270 nan 0.000 0.414 96 K N -0.922 119.477 120.400 -0.000 0.000 3.263 96 K HA -0.129 4.192 4.320 0.001 0.000 0.277 96 K C -0.002 176.598 176.600 0.001 0.000 1.207 96 K CA 0.804 57.090 56.287 -0.001 0.000 0.818 96 K CB -2.263 30.234 32.500 -0.004 0.000 1.313 96 K HN 0.806 nan 8.250 nan 0.000 0.512 97 G N -0.313 108.492 108.800 0.008 0.000 3.322 97 G HA2 -0.089 3.872 3.960 0.001 0.000 0.686 97 G HA3 -0.089 3.872 3.960 0.001 0.000 0.686 97 G C -0.675 174.236 174.900 0.018 0.000 1.015 97 G CA -0.479 44.630 45.100 0.016 0.000 0.826 97 G HN 0.160 nan 8.290 nan 0.000 0.538 98 L N 1.760 123.009 121.223 0.042 0.000 2.455 98 L HA 0.702 5.043 4.340 0.001 0.000 0.264 98 L C 0.783 177.706 176.870 0.088 0.000 0.968 98 L CA -0.759 54.111 54.840 0.050 0.000 0.827 98 L CB 2.719 44.820 42.059 0.070 0.000 1.317 98 L HN 0.925 nan 8.230 nan 0.000 0.407 99 T N 0.221 114.828 114.554 0.088 0.000 2.889 99 T HA 0.484 4.834 4.350 0.001 0.000 0.291 99 T C -0.222 174.594 174.700 0.193 0.000 0.995 99 T CA -0.751 61.438 62.100 0.149 0.000 1.092 99 T CB 1.157 70.139 68.868 0.191 0.000 0.954 99 T HN 0.193 nan 8.240 nan 0.000 0.506 100 L N 3.845 125.184 121.223 0.194 0.000 2.261 100 L HA 0.447 4.787 4.340 0.001 0.000 0.289 100 L C 0.049 177.015 176.870 0.159 0.000 1.059 100 L CA -0.421 54.528 54.840 0.182 0.000 0.816 100 L CB 0.794 42.939 42.059 0.143 0.000 1.191 100 L HN 0.667 nan 8.230 nan 0.000 0.431 101 V N 7.776 127.789 119.914 0.165 0.000 2.459 101 V HA 0.565 4.686 4.120 0.001 0.000 0.295 101 V C -2.252 173.899 176.094 0.094 0.000 1.029 101 V CA -1.956 60.408 62.300 0.106 0.000 0.874 101 V CB 2.700 34.583 31.823 0.099 0.000 0.985 101 V HN 0.532 nan 8.190 nan 0.000 0.438 102 P HA 0.374 nan 4.420 nan 0.000 0.288 102 P C 0.499 177.897 177.300 0.163 0.000 1.363 102 P CA -0.109 63.085 63.100 0.157 0.000 0.837 102 P CB 0.996 32.837 31.700 0.235 0.000 0.981 103 L N 2.915 124.230 121.223 0.152 0.000 2.095 103 L HA 0.042 4.382 4.340 0.001 0.000 0.204 103 L C 1.091 178.062 176.870 0.169 0.000 1.080 103 L CA 1.317 56.229 54.840 0.120 0.000 0.759 103 L CB -0.365 41.744 42.059 0.083 0.000 0.914 103 L HN 0.367 nan 8.230 nan 0.000 0.439 104 K N 0.380 120.894 120.400 0.191 0.000 2.551 104 K HA 0.550 4.871 4.320 0.001 0.000 0.269 104 K C -1.106 175.612 176.600 0.197 0.000 0.949 104 K CA -0.833 55.555 56.287 0.168 0.000 0.849 104 K CB 2.003 34.516 32.500 0.023 0.000 1.411 104 K HN 0.043 nan 8.250 nan 0.000 0.432 105 I N -0.529 120.071 120.570 0.050 0.000 2.441 105 I HA 0.691 4.861 4.170 0.001 0.000 0.295 105 I C -1.079 175.178 176.117 0.234 0.000 0.994 105 I CA -0.913 60.414 61.300 0.045 0.000 1.144 105 I CB 1.045 38.861 38.000 -0.306 0.000 1.314 105 I HN 0.846 nan 8.210 nan 0.000 0.445 106 Y N 2.781 123.098 120.300 0.029 0.000 2.638 106 Y HA 0.723 5.274 4.550 0.001 0.000 0.335 106 Y C -2.149 173.859 175.900 0.181 0.000 1.155 106 Y CA -1.358 56.817 58.100 0.125 0.000 1.046 106 Y CB 1.368 39.866 38.460 0.064 0.000 1.303 106 Y HN 0.410 nan 8.280 nan 0.000 0.460 107 F N 2.836 122.819 119.950 0.056 0.000 2.495 107 F HA 0.390 4.917 4.527 0.001 0.000 0.327 107 F C 0.079 175.883 175.800 0.008 0.000 1.103 107 F CA -1.140 56.843 58.000 -0.028 0.000 0.949 107 F CB 1.595 40.590 39.000 -0.008 0.000 1.142 107 F HN 0.734 nan 8.300 nan 0.000 0.457 108 N N 1.387 120.068 118.700 -0.032 0.000 2.294 108 N HA 0.008 4.748 4.740 0.001 0.000 0.248 108 N C 0.693 176.249 175.510 0.076 0.000 1.300 108 N CA -0.090 52.967 53.050 0.011 0.000 0.925 108 N CB 0.013 38.462 38.487 -0.063 0.000 1.188 108 N HN 0.747 nan 8.380 nan 0.000 0.512 109 E N -1.594 118.638 120.200 0.054 0.000 2.338 109 E HA -0.173 4.178 4.350 0.001 0.000 0.197 109 E C 1.365 177.988 176.600 0.038 0.000 1.007 109 E CA 0.601 57.032 56.400 0.052 0.000 0.849 109 E CB -0.079 29.642 29.700 0.036 0.000 0.774 109 E HN 0.523 nan 8.360 nan 0.000 0.506 110 R N 0.621 121.132 120.500 0.017 0.000 2.276 110 R HA 0.106 4.446 4.340 0.001 0.000 0.196 110 R C 0.929 177.256 176.300 0.044 0.000 0.961 110 R CA 0.994 57.089 56.100 -0.008 0.000 1.024 110 R CB 0.145 30.398 30.300 -0.078 0.000 0.940 110 R HN 0.308 nan 8.270 nan 0.000 0.480 111 G N -0.993 107.882 108.800 0.126 0.000 2.207 111 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 111 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 111 G C -0.424 174.679 174.900 0.339 0.000 1.053 111 G CA -0.043 45.237 45.100 0.301 0.000 0.764 111 G HN 0.337 nan 8.290 nan 0.000 0.495 112 Y N -0.451 119.697 120.300 -0.253 0.000 2.621 112 Y HA 0.659 5.209 4.550 0.001 0.000 0.334 112 Y C 0.659 175.984 175.900 -0.959 0.000 1.074 112 Y CA -0.737 57.042 58.100 -0.535 0.000 1.149 112 Y CB 2.007 40.293 38.460 -0.291 0.000 1.302 112 Y HN 0.458 nan 8.280 nan 0.000 0.501 113 A N 2.314 124.566 122.820 -0.947 0.000 2.303 113 A HA 0.703 5.023 4.320 0.001 0.000 0.317 113 A C -1.094 176.157 177.584 -0.555 0.000 1.149 113 A CA -0.609 50.843 52.037 -0.975 0.000 0.822 113 A CB 0.802 19.325 19.000 -0.794 0.000 1.131 113 A HN 0.734 nan 8.150 nan 0.000 0.493 114 K N 0.153 120.208 120.400 -0.575 0.000 2.480 114 K HA 0.669 4.990 4.320 0.001 0.000 0.258 114 K C -1.711 174.639 176.600 -0.417 0.000 0.990 114 K CA -0.772 55.198 56.287 -0.527 0.000 0.857 114 K CB 2.503 34.572 32.500 -0.718 0.000 1.384 114 K HN 0.450 nan 8.250 nan 0.000 0.446 115 V N 2.385 122.197 119.914 -0.169 0.000 2.604 115 V HA 0.419 4.539 4.120 0.001 0.000 0.305 115 V C -1.470 174.757 176.094 0.222 0.000 1.043 115 V CA -1.017 61.325 62.300 0.069 0.000 0.888 115 V CB 1.731 33.582 31.823 0.045 0.000 0.995 115 V HN 0.596 nan 8.190 nan 0.000 0.429 116 L N 7.276 128.714 121.223 0.359 0.000 2.265 116 L HA 0.590 4.930 4.340 0.001 0.000 0.288 116 L C -0.819 176.164 176.870 0.188 0.000 1.058 116 L CA 0.351 55.359 54.840 0.280 0.000 0.809 116 L CB 0.874 43.045 42.059 0.188 0.000 1.179 116 L HN 0.616 nan 8.230 nan 0.000 0.429 117 L N 5.087 126.417 121.223 0.179 0.000 2.341 117 L HA 0.746 5.086 4.340 0.001 0.000 0.278 117 L C 0.340 177.301 176.870 0.151 0.000 1.005 117 L CA -0.586 54.360 54.840 0.178 0.000 0.818 117 L CB 1.802 43.990 42.059 0.215 0.000 1.259 117 L HN 0.734 nan 8.230 nan 0.000 0.418 118 G N 3.055 111.934 108.800 0.131 0.000 2.452 118 G HA2 0.653 4.613 3.960 0.001 0.000 0.324 118 G HA3 0.653 4.613 3.960 0.001 0.000 0.324 118 G C -0.972 174.005 174.900 0.129 0.000 1.214 118 G CA -0.626 44.524 45.100 0.083 0.000 0.947 118 G HN 0.395 nan 8.290 nan 0.000 0.478 119 L N 1.797 123.071 121.223 0.086 0.000 2.283 119 L HA 0.552 4.892 4.340 0.001 0.000 0.287 119 L C 0.671 177.588 176.870 0.078 0.000 1.073 119 L CA -0.339 54.571 54.840 0.117 0.000 0.822 119 L CB 1.064 43.192 42.059 0.115 0.000 1.186 119 L HN 0.604 nan 8.230 nan 0.000 0.436 120 A N 4.204 127.079 122.820 0.092 0.000 2.380 120 A HA 0.685 5.006 4.320 0.001 0.000 0.315 120 A C 0.282 177.822 177.584 -0.073 0.000 1.101 120 A CA -0.710 51.349 52.037 0.036 0.000 0.771 120 A CB 1.224 20.323 19.000 0.166 0.000 1.287 120 A HN 0.790 nan 8.150 nan 0.000 0.436 121 R N 1.252 121.658 120.500 -0.157 0.000 2.586 121 R HA 0.200 4.540 4.340 0.001 0.000 0.336 121 R C 0.885 176.994 176.300 -0.317 0.000 1.060 121 R CA 0.241 56.235 56.100 -0.176 0.000 1.079 121 R CB 0.880 31.117 30.300 -0.104 0.000 1.317 121 R HN 0.786 nan 8.270 nan 0.000 0.568 122 G N 1.074 109.475 108.800 -0.665 0.000 2.553 122 G HA2 0.258 4.218 3.960 0.001 0.000 0.278 122 G HA3 0.258 4.218 3.960 0.001 0.000 0.278 122 G C -0.280 174.237 174.900 -0.639 0.000 1.349 122 G CA -0.192 44.284 45.100 -1.039 0.000 1.037 122 G HN -0.001 nan 8.290 nan 0.000 0.508 123 K N 0.000 120.164 120.400 -0.394 0.000 2.780 123 K HA 0.000 4.321 4.320 0.001 0.000 0.191 123 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 123 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543