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 1twm_1_A DATA FIRST_RESID 1 DATA SEQUENCE APVRSLNCTL RDSQQKSLVM SGPYELKALH LQGQDMEQQV VFSMSFVQGE DATA SEQUENCE ESNDKIPVAL GLKEKNLYLS CVLKDDKPTL QLESVDPKNY PKKKMEKRFV DATA SEQUENCE FNKIEINNKL EFESAQFPNW YISTSQAENM PVFLGGTKGG QDITDYTMQF DATA SEQUENCE VSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 P HA -0.194 nan 4.420 nan 0.000 0.218 2 P C 0.661 177.980 177.300 0.033 0.000 1.132 2 P CA 2.057 65.168 63.100 0.019 0.000 0.968 2 P CB 0.210 31.915 31.700 0.008 0.000 0.783 3 V N -0.321 119.620 119.914 0.045 0.000 2.417 3 V HA 0.304 4.415 4.120 -0.015 0.000 0.291 3 V C -0.069 176.089 176.094 0.107 0.000 1.024 3 V CA -0.881 61.463 62.300 0.073 0.000 0.861 3 V CB 1.079 32.937 31.823 0.059 0.000 0.985 3 V HN -0.058 nan 8.190 nan 0.000 0.436 4 R N 4.385 124.976 120.500 0.151 0.000 2.410 4 R HA 0.684 5.015 4.340 -0.015 0.000 0.288 4 R C -0.486 176.000 176.300 0.310 0.000 1.051 4 R CA -0.268 55.941 56.100 0.182 0.000 1.021 4 R CB 1.634 32.009 30.300 0.125 0.000 1.032 4 R HN 0.800 nan 8.270 nan 0.000 0.481 5 S N 1.808 117.665 115.700 0.261 0.000 2.651 5 S HA 0.675 5.136 4.470 -0.015 0.000 0.279 5 S C -1.506 173.257 174.600 0.271 0.000 1.148 5 S CA -0.912 57.455 58.200 0.278 0.000 0.837 5 S CB 1.775 65.077 63.200 0.169 0.000 1.138 5 S HN 0.452 nan 8.310 nan 0.000 0.478 6 L N -0.462 120.920 121.223 0.266 0.000 2.505 6 L HA 0.713 5.044 4.340 -0.015 0.000 0.259 6 L C -1.268 175.702 176.870 0.167 0.000 0.952 6 L CA -0.819 54.169 54.840 0.247 0.000 0.840 6 L CB 1.033 43.312 42.059 0.367 0.000 1.358 6 L HN 0.370 nan 8.230 nan 0.000 0.409 7 N N 1.527 120.311 118.700 0.141 0.000 2.518 7 N HA 0.763 5.494 4.740 -0.015 0.000 0.283 7 N C -0.490 175.062 175.510 0.070 0.000 1.119 7 N CA -0.080 53.024 53.050 0.089 0.000 0.983 7 N CB 1.708 40.235 38.487 0.067 0.000 1.139 7 N HN 1.077 nan 8.380 nan 0.000 0.465 8 C N -1.402 117.919 119.300 0.036 0.000 3.306 8 C HA 0.771 5.222 4.460 -0.015 0.000 0.335 8 C C -0.119 174.903 174.990 0.054 0.000 1.382 8 C CA -1.006 58.000 59.018 -0.020 0.000 1.254 8 C CB 1.149 28.790 27.740 -0.166 0.000 1.555 8 C HN 0.766 nan 8.230 nan 0.000 0.463 9 T N -0.246 114.327 114.554 0.031 0.000 2.924 9 T HA 0.819 5.160 4.350 -0.015 0.000 0.291 9 T C -0.860 173.886 174.700 0.078 0.000 1.045 9 T CA -0.692 61.461 62.100 0.088 0.000 1.015 9 T CB 1.399 70.289 68.868 0.037 0.000 1.103 9 T HN 0.889 nan 8.240 nan 0.000 0.496 10 L N 0.635 121.934 121.223 0.126 0.000 2.354 10 L HA 0.727 5.058 4.340 -0.015 0.000 0.264 10 L C 0.035 176.996 176.870 0.151 0.000 1.008 10 L CA -1.075 53.818 54.840 0.089 0.000 0.819 10 L CB 2.381 44.395 42.059 -0.075 0.000 1.339 10 L HN 0.595 nan 8.230 nan 0.000 0.420 11 R N 0.935 121.560 120.500 0.208 0.000 2.533 11 R HA 0.261 4.592 4.340 -0.015 0.000 0.288 11 R C -1.424 174.995 176.300 0.198 0.000 1.039 11 R CA -0.774 55.429 56.100 0.171 0.000 0.909 11 R CB 2.227 32.583 30.300 0.093 0.000 1.195 11 R HN 0.782 nan 8.270 nan 0.000 0.438 12 D N 0.993 121.446 120.400 0.088 0.000 2.369 12 D HA -0.073 4.558 4.640 -0.015 0.000 0.241 12 D C 0.919 177.120 176.300 -0.166 0.000 1.271 12 D CA -0.177 53.676 54.000 -0.246 0.000 0.942 12 D CB 0.619 41.217 40.800 -0.338 0.000 1.129 12 D HN 0.402 nan 8.370 nan 0.000 0.476 13 S N -1.442 114.118 115.700 -0.234 0.000 2.547 13 S HA -0.152 4.309 4.470 -0.015 0.000 0.235 13 S C 1.122 175.687 174.600 -0.058 0.000 0.980 13 S CA 0.377 58.505 58.200 -0.120 0.000 0.941 13 S CB -0.314 62.805 63.200 -0.134 0.000 0.763 13 S HN 0.452 nan 8.310 nan 0.000 0.532 14 Q N 0.448 120.215 119.800 -0.055 0.000 2.220 14 Q HA 0.232 4.563 4.340 -0.015 0.000 0.205 14 Q C -0.015 176.030 176.000 0.075 0.000 0.865 14 Q CA 0.044 55.864 55.803 0.029 0.000 0.960 14 Q CB 0.045 28.808 28.738 0.042 0.000 1.097 14 Q HN 0.556 nan 8.270 nan 0.000 0.493 15 Q N -0.649 119.162 119.800 0.018 0.000 2.503 15 Q HA -0.186 4.145 4.340 -0.015 0.000 0.267 15 Q C -0.593 175.388 176.000 -0.032 0.000 1.030 15 Q CA 0.929 56.756 55.803 0.041 0.000 1.041 15 Q CB -1.700 27.106 28.738 0.112 0.000 1.406 15 Q HN 0.379 nan 8.270 nan 0.000 0.524 16 K N 0.599 120.897 120.400 -0.169 0.000 2.174 16 K HA 0.505 4.816 4.320 -0.015 0.000 0.275 16 K C 0.281 176.838 176.600 -0.071 0.000 1.015 16 K CA -0.216 55.909 56.287 -0.270 0.000 0.933 16 K CB 1.130 33.413 32.500 -0.363 0.000 1.025 16 K HN -0.043 nan 8.250 nan 0.000 0.463 17 S N 1.817 117.490 115.700 -0.045 0.000 2.687 17 S HA 0.453 4.914 4.470 -0.015 0.000 0.283 17 S C -0.079 174.532 174.600 0.019 0.000 1.170 17 S CA -0.830 57.377 58.200 0.010 0.000 1.008 17 S CB 0.695 63.901 63.200 0.009 0.000 1.026 17 S HN 0.330 nan 8.310 nan 0.000 0.541 18 L N 2.365 123.611 121.223 0.040 0.000 2.307 18 L HA 0.750 5.081 4.340 -0.015 0.000 0.284 18 L C -0.329 176.530 176.870 -0.019 0.000 1.023 18 L CA -0.813 54.051 54.840 0.039 0.000 0.810 18 L CB 1.252 43.374 42.059 0.106 0.000 1.231 18 L HN 0.471 nan 8.230 nan 0.000 0.423 19 V N 0.223 120.124 119.914 -0.022 0.000 3.130 19 V HA 0.532 4.643 4.120 -0.015 0.000 0.310 19 V C -0.208 175.856 176.094 -0.050 0.000 1.158 19 V CA -1.042 61.227 62.300 -0.052 0.000 1.029 19 V CB 2.393 34.196 31.823 -0.034 0.000 1.057 19 V HN 0.654 nan 8.190 nan 0.000 0.436 20 M N 2.617 122.173 119.600 -0.074 0.000 2.184 20 M HA 0.263 4.734 4.480 -0.015 0.000 0.351 20 M C 1.183 177.457 176.300 -0.044 0.000 1.395 20 M CA 0.436 55.694 55.300 -0.069 0.000 1.117 20 M CB 1.035 33.575 32.600 -0.100 0.000 1.708 20 M HN 1.141 nan 8.290 nan 0.000 0.468 21 S N 3.432 119.118 115.700 -0.023 0.000 2.288 21 S HA 0.208 4.669 4.470 -0.015 0.000 0.191 21 S C 0.926 175.511 174.600 -0.025 0.000 1.028 21 S CA 0.879 59.073 58.200 -0.010 0.000 1.030 21 S CB -0.008 63.201 63.200 0.015 0.000 0.932 21 S HN 0.841 nan 8.310 nan 0.000 0.463 22 G N 0.361 109.148 108.800 -0.021 0.000 2.849 22 G HA2 0.435 4.386 3.960 -0.015 0.000 0.174 22 G HA3 0.435 4.386 3.960 -0.015 0.000 0.174 22 G C -1.913 172.920 174.900 -0.111 0.000 1.370 22 G CA -0.052 45.023 45.100 -0.042 0.000 1.040 22 G HN 0.471 nan 8.290 nan 0.000 0.582 23 P HA 0.098 nan 4.420 nan 0.000 0.230 23 P C -0.428 176.465 177.300 -0.678 0.000 1.168 23 P CA 0.872 63.694 63.100 -0.463 0.000 0.793 23 P CB 0.313 31.662 31.700 -0.584 0.000 0.851 24 Y N -0.299 120.005 120.300 0.007 0.000 2.698 24 Y HA 0.477 5.024 4.550 -0.005 0.000 0.261 24 Y C 0.396 176.313 175.900 0.029 0.000 1.104 24 Y CA -0.756 57.355 58.100 0.019 0.000 1.145 24 Y CB 0.578 39.053 38.460 0.025 0.000 1.191 24 Y HN -0.042 nan 8.280 nan 0.000 0.564 25 E N 0.564 120.822 120.200 0.095 0.000 2.366 25 E HA 0.626 4.967 4.350 -0.015 0.000 0.278 25 E C -1.778 174.853 176.600 0.050 0.000 0.923 25 E CA -0.622 55.831 56.400 0.090 0.000 0.761 25 E CB 1.805 31.556 29.700 0.085 0.000 1.231 25 E HN 0.122 nan 8.360 nan 0.000 0.443 26 L N 2.724 123.989 121.223 0.069 0.000 2.342 26 L HA 0.622 4.953 4.340 -0.015 0.000 0.271 26 L C -0.356 176.555 176.870 0.069 0.000 1.008 26 L CA -0.834 54.038 54.840 0.053 0.000 0.818 26 L CB 1.831 43.934 42.059 0.073 0.000 1.296 26 L HN 0.412 nan 8.230 nan 0.000 0.427 27 K N 1.286 121.717 120.400 0.051 0.000 2.395 27 K HA 0.836 5.147 4.320 -0.015 0.000 0.247 27 K C -1.160 175.471 176.600 0.052 0.000 0.973 27 K CA -0.774 55.548 56.287 0.059 0.000 0.828 27 K CB 2.604 35.128 32.500 0.040 0.000 1.272 27 K HN 0.630 nan 8.250 nan 0.000 0.439 28 A N 2.097 124.950 122.820 0.055 0.000 2.331 28 A HA 0.781 5.092 4.320 -0.015 0.000 0.320 28 A C -1.235 176.343 177.584 -0.010 0.000 1.138 28 A CA -0.671 51.383 52.037 0.029 0.000 0.790 28 A CB 0.261 19.289 19.000 0.047 0.000 1.206 28 A HN 0.578 nan 8.150 nan 0.000 0.470 29 L N -0.945 120.250 121.223 -0.046 0.000 2.622 29 L HA 0.582 4.913 4.340 -0.015 0.000 0.258 29 L C -0.808 176.002 176.870 -0.099 0.000 0.996 29 L CA -0.841 53.965 54.840 -0.056 0.000 0.858 29 L CB 0.907 42.973 42.059 0.012 0.000 1.449 29 L HN 0.582 nan 8.230 nan 0.000 0.411 30 H N 1.494 120.578 119.070 0.024 0.000 3.017 30 H HA 0.579 5.125 4.556 -0.017 0.000 0.276 30 H C -0.718 174.620 175.328 0.017 0.000 1.062 30 H CA 0.409 56.469 56.048 0.020 0.000 1.486 30 H CB 0.766 30.537 29.762 0.015 0.000 1.507 30 H HN 0.467 nan 8.280 nan 0.000 0.508 31 L N 2.998 124.279 121.223 0.096 0.000 2.333 31 L HA 0.473 4.804 4.340 -0.015 0.000 0.269 31 L C -0.753 176.153 176.870 0.060 0.000 1.010 31 L CA -0.478 54.399 54.840 0.062 0.000 0.818 31 L CB 1.847 43.924 42.059 0.031 0.000 1.306 31 L HN 0.712 nan 8.230 nan 0.000 0.430 32 Q N 1.394 121.220 119.800 0.044 0.000 2.527 32 Q HA 0.522 4.853 4.340 -0.015 0.000 0.280 32 Q C -0.060 175.955 176.000 0.024 0.000 0.977 32 Q CA 0.031 55.856 55.803 0.036 0.000 0.837 32 Q CB 1.834 30.595 28.738 0.039 0.000 1.454 32 Q HN 0.992 nan 8.270 nan 0.000 0.387 33 G N 2.158 110.971 108.800 0.021 0.000 2.556 33 G HA2 -0.404 3.547 3.960 -0.015 0.000 0.283 33 G HA3 -0.404 3.547 3.960 -0.015 0.000 0.283 33 G C 0.635 175.541 174.900 0.011 0.000 1.177 33 G CA 0.708 45.817 45.100 0.015 0.000 0.978 33 G HN 0.757 nan 8.290 nan 0.000 0.554 34 Q N 0.394 120.199 119.800 0.008 0.000 2.061 34 Q HA -0.109 4.222 4.340 -0.015 0.000 0.204 34 Q C 1.808 177.809 176.000 0.002 0.000 0.984 34 Q CA 2.596 58.402 55.803 0.004 0.000 0.846 34 Q CB -0.787 27.953 28.738 0.003 0.000 0.902 34 Q HN 0.676 nan 8.270 nan 0.000 0.421 35 D N 0.719 121.122 120.400 0.005 0.000 2.311 35 D HA -0.113 4.518 4.640 -0.015 0.000 0.212 35 D C 1.813 178.113 176.300 0.000 0.000 0.972 35 D CA 0.940 54.941 54.000 0.002 0.000 0.887 35 D CB -0.290 40.515 40.800 0.008 0.000 0.915 35 D HN 0.242 nan 8.370 nan 0.000 0.497 36 M N 0.589 120.192 119.600 0.005 0.000 2.260 36 M HA -0.194 4.277 4.480 -0.015 0.000 0.261 36 M C 1.187 177.483 176.300 -0.007 0.000 1.066 36 M CA 1.373 56.675 55.300 0.005 0.000 1.082 36 M CB 0.074 32.680 32.600 0.011 0.000 1.388 36 M HN -0.255 nan 8.290 nan 0.000 0.419 37 E N -0.398 119.796 120.200 -0.011 0.000 2.511 37 E HA -0.081 4.260 4.350 -0.015 0.000 0.196 37 E C 1.683 178.262 176.600 -0.034 0.000 1.066 37 E CA 0.554 56.941 56.400 -0.021 0.000 0.871 37 E CB -0.199 29.490 29.700 -0.017 0.000 0.863 37 E HN 0.644 nan 8.360 nan 0.000 0.520 38 Q N 0.275 120.056 119.800 -0.031 0.000 2.311 38 Q HA -0.043 4.288 4.340 -0.015 0.000 0.203 38 Q C 0.579 176.543 176.000 -0.060 0.000 0.954 38 Q CA 0.165 55.943 55.803 -0.042 0.000 0.885 38 Q CB -0.038 28.682 28.738 -0.030 0.000 0.963 38 Q HN 0.430 nan 8.270 nan 0.000 0.471 39 Q N 0.749 120.516 119.800 -0.055 0.000 2.386 39 Q HA 0.102 4.433 4.340 -0.015 0.000 0.282 39 Q C -0.471 175.447 176.000 -0.136 0.000 1.050 39 Q CA -0.171 55.587 55.803 -0.074 0.000 0.918 39 Q CB 0.653 29.366 28.738 -0.043 0.000 1.266 39 Q HN -0.125 nan 8.270 nan 0.000 0.423 40 V N 3.379 123.167 119.914 -0.211 0.000 2.614 40 V HA 0.125 4.236 4.120 -0.015 0.000 0.291 40 V C 0.097 175.916 176.094 -0.459 0.000 1.049 40 V CA -0.513 61.553 62.300 -0.390 0.000 1.038 40 V CB 1.257 32.715 31.823 -0.608 0.000 0.980 40 V HN 0.653 nan 8.190 nan 0.000 0.481 41 V N 5.597 125.257 119.914 -0.423 0.000 2.370 41 V HA 0.455 4.566 4.120 -0.015 0.000 0.283 41 V C -0.315 175.536 176.094 -0.404 0.000 1.023 41 V CA -0.384 61.738 62.300 -0.296 0.000 0.857 41 V CB 1.143 32.876 31.823 -0.150 0.000 0.985 41 V HN 0.610 nan 8.190 nan 0.000 0.443 42 F N 2.150 122.021 119.950 -0.131 0.000 2.399 42 F HA 0.521 5.043 4.527 -0.008 0.000 0.328 42 F C 0.809 176.534 175.800 -0.125 0.000 1.084 42 F CA -0.320 57.582 58.000 -0.162 0.000 1.053 42 F CB 1.807 40.678 39.000 -0.215 0.000 1.209 42 F HN 0.394 nan 8.300 nan 0.000 0.502 43 S N 3.925 119.678 115.700 0.088 0.000 2.532 43 S HA 0.392 4.854 4.470 -0.015 0.000 0.318 43 S C -0.585 174.039 174.600 0.040 0.000 1.083 43 S CA -0.735 57.493 58.200 0.047 0.000 1.131 43 S CB 0.003 63.209 63.200 0.011 0.000 0.973 43 S HN 0.664 nan 8.310 nan 0.000 0.468 44 M N 4.865 124.469 119.600 0.008 0.000 2.120 44 M HA 0.364 4.835 4.480 -0.015 0.000 0.354 44 M C -0.729 175.484 176.300 -0.144 0.000 1.287 44 M CA 0.108 55.338 55.300 -0.117 0.000 1.103 44 M CB 0.429 32.910 32.600 -0.198 0.000 1.623 44 M HN 0.502 nan 8.290 nan 0.000 0.471 45 S N 4.802 120.415 115.700 -0.144 0.000 2.475 45 S HA 0.547 5.009 4.470 -0.015 0.000 0.298 45 S C -0.994 173.460 174.600 -0.244 0.000 1.119 45 S CA -0.506 57.656 58.200 -0.064 0.000 1.085 45 S CB 0.721 63.966 63.200 0.076 0.000 1.028 45 S HN 0.568 nan 8.310 nan 0.000 0.489 46 F N 3.036 123.039 119.950 0.088 0.000 2.334 46 F HA 0.339 4.857 4.527 -0.014 0.000 0.365 46 F C 0.729 176.566 175.800 0.062 0.000 1.124 46 F CA -0.760 57.288 58.000 0.079 0.000 1.166 46 F CB 0.161 39.204 39.000 0.072 0.000 1.355 46 F HN 0.327 nan 8.300 nan 0.000 0.532 47 V N -0.070 119.924 119.914 0.134 0.000 3.369 47 V HA 0.516 4.627 4.120 -0.015 0.000 0.309 47 V C 0.113 176.261 176.094 0.090 0.000 1.069 47 V CA -1.088 61.268 62.300 0.093 0.000 1.042 47 V CB 0.848 32.704 31.823 0.054 0.000 1.192 47 V HN 0.421 nan 8.190 nan 0.000 0.447 48 Q N 0.803 120.637 119.800 0.056 0.000 2.340 48 Q HA 0.709 5.040 4.340 -0.015 0.000 0.249 48 Q C 0.242 176.263 176.000 0.035 0.000 0.957 48 Q CA 0.789 56.619 55.803 0.044 0.000 0.882 48 Q CB 1.009 29.762 28.738 0.024 0.000 1.235 48 Q HN 1.410 nan 8.270 nan 0.000 0.439 49 G N 0.704 109.524 108.800 0.033 0.000 2.336 49 G HA2 -0.012 3.939 3.960 -0.015 0.000 0.300 49 G HA3 -0.012 3.939 3.960 -0.015 0.000 0.300 49 G C -1.407 173.509 174.900 0.026 0.000 1.375 49 G CA -0.879 44.234 45.100 0.022 0.000 0.885 49 G HN 0.399 nan 8.290 nan 0.000 0.599 50 E N 0.576 120.785 120.200 0.016 0.000 2.406 50 E HA 0.136 4.477 4.350 -0.015 0.000 0.258 50 E C -0.002 176.617 176.600 0.031 0.000 1.043 50 E CA 0.397 56.808 56.400 0.018 0.000 0.929 50 E CB 0.581 30.286 29.700 0.009 0.000 0.969 50 E HN 0.518 nan 8.360 nan 0.000 0.462 51 E N 2.654 122.876 120.200 0.036 0.000 2.235 51 E HA 0.439 4.780 4.350 -0.015 0.000 0.265 51 E C -1.170 175.453 176.600 0.038 0.000 0.940 51 E CA -0.618 55.810 56.400 0.046 0.000 0.819 51 E CB 1.452 31.185 29.700 0.055 0.000 1.206 51 E HN 0.375 nan 8.360 nan 0.000 0.409 52 S N 0.626 116.352 115.700 0.043 0.000 2.638 52 S HA 0.166 4.627 4.470 -0.015 0.000 0.274 52 S C 0.095 174.718 174.600 0.038 0.000 1.157 52 S CA -0.343 57.879 58.200 0.035 0.000 0.826 52 S CB 0.851 64.070 63.200 0.033 0.000 1.139 52 S HN 0.703 nan 8.310 nan 0.000 0.474 53 N N 1.174 119.892 118.700 0.030 0.000 2.453 53 N HA -0.050 4.681 4.740 -0.015 0.000 0.183 53 N C 0.481 176.011 175.510 0.033 0.000 1.041 53 N CA 1.560 54.627 53.050 0.029 0.000 0.900 53 N CB -0.107 38.393 38.487 0.021 0.000 0.961 53 N HN 0.642 nan 8.380 nan 0.000 0.443 54 D N -1.726 118.694 120.400 0.033 0.000 2.520 54 D HA 0.070 4.701 4.640 -0.015 0.000 0.223 54 D C -0.348 175.971 176.300 0.031 0.000 1.186 54 D CA -0.170 53.848 54.000 0.030 0.000 0.821 54 D CB -0.021 40.792 40.800 0.021 0.000 1.072 54 D HN 0.287 nan 8.370 nan 0.000 0.518 55 K N 1.422 121.847 120.400 0.042 0.000 2.559 55 K HA 0.360 4.671 4.320 -0.015 0.000 0.249 55 K C -1.365 175.275 176.600 0.067 0.000 0.958 55 K CA -0.569 55.746 56.287 0.047 0.000 0.901 55 K CB 1.099 33.625 32.500 0.044 0.000 1.124 55 K HN -0.152 nan 8.250 nan 0.000 0.437 56 I N 6.074 126.696 120.570 0.087 0.000 2.389 56 I HA 0.354 4.515 4.170 -0.015 0.000 0.288 56 I C -2.300 173.895 176.117 0.130 0.000 0.999 56 I CA -2.787 58.594 61.300 0.134 0.000 1.129 56 I CB 1.350 39.480 38.000 0.216 0.000 1.288 56 I HN 0.519 nan 8.210 nan 0.000 0.444 57 P HA 0.259 nan 4.420 nan 0.000 0.276 57 P C -0.635 176.716 177.300 0.086 0.000 1.243 57 P CA 0.012 63.173 63.100 0.102 0.000 0.768 57 P CB 1.551 33.297 31.700 0.077 0.000 0.856 58 V N 0.147 120.111 119.914 0.082 0.000 3.130 58 V HA 0.962 5.073 4.120 -0.015 0.000 0.310 58 V C -1.051 175.105 176.094 0.104 0.000 1.158 58 V CA -1.492 60.796 62.300 -0.020 0.000 1.029 58 V CB 1.734 33.459 31.823 -0.164 0.000 1.057 58 V HN 0.640 nan 8.190 nan 0.000 0.436 59 A N 2.288 125.145 122.820 0.060 0.000 2.365 59 A HA 0.923 5.234 4.320 -0.015 0.000 0.318 59 A C -0.950 176.710 177.584 0.126 0.000 1.091 59 A CA -0.772 51.379 52.037 0.189 0.000 0.763 59 A CB 1.452 20.539 19.000 0.145 0.000 1.248 59 A HN 1.053 nan 8.150 nan 0.000 0.442 60 L N 2.646 123.967 121.223 0.163 0.000 2.318 60 L HA 0.603 4.934 4.340 -0.015 0.000 0.277 60 L C 0.615 177.540 176.870 0.092 0.000 1.008 60 L CA -0.366 54.454 54.840 -0.033 0.000 0.846 60 L CB 1.666 43.454 42.059 -0.452 0.000 1.220 60 L HN 0.854 nan 8.230 nan 0.000 0.423 61 G N 2.645 111.413 108.800 -0.054 0.000 2.489 61 G HA2 0.674 4.625 3.960 -0.015 0.000 0.327 61 G HA3 0.674 4.625 3.960 -0.015 0.000 0.327 61 G C -1.084 173.668 174.900 -0.246 0.000 1.189 61 G CA -0.689 44.057 45.100 -0.588 0.000 0.962 61 G HN 0.185 nan 8.290 nan 0.000 0.486 62 L N 0.941 121.958 121.223 -0.343 0.000 2.305 62 L HA 0.322 4.653 4.340 -0.015 0.000 0.281 62 L C 0.997 177.723 176.870 -0.239 0.000 1.085 62 L CA -0.422 54.245 54.840 -0.287 0.000 0.813 62 L CB 1.327 43.218 42.059 -0.280 0.000 1.157 62 L HN 0.498 nan 8.230 nan 0.000 0.436 63 K N 3.490 123.775 120.400 -0.192 0.000 2.491 63 K HA -0.064 4.247 4.320 -0.015 0.000 0.279 63 K C 0.285 176.819 176.600 -0.109 0.000 1.026 63 K CA 0.576 56.791 56.287 -0.121 0.000 1.070 63 K CB 0.072 32.515 32.500 -0.094 0.000 0.887 63 K HN 0.683 nan 8.250 nan 0.000 0.481 64 E N 1.067 121.222 120.200 -0.075 0.000 3.370 64 E HA -0.263 4.078 4.350 -0.015 0.000 0.291 64 E C -0.952 175.608 176.600 -0.066 0.000 0.916 64 E CA 1.055 57.422 56.400 -0.055 0.000 0.981 64 E CB -0.626 29.046 29.700 -0.046 0.000 1.498 64 E HN 0.566 nan 8.360 nan 0.000 0.452 65 K N 0.545 120.883 120.400 -0.103 0.000 2.378 65 K HA 0.255 4.566 4.320 -0.015 0.000 0.252 65 K C -0.167 176.365 176.600 -0.113 0.000 0.931 65 K CA -0.485 55.742 56.287 -0.100 0.000 0.794 65 K CB 0.976 33.399 32.500 -0.127 0.000 1.181 65 K HN 0.186 nan 8.250 nan 0.000 0.425 66 N N 3.694 122.369 118.700 -0.040 0.000 3.193 66 N HA 0.113 4.844 4.740 -0.015 0.000 0.312 66 N C -0.908 174.609 175.510 0.011 0.000 1.261 66 N CA -0.144 52.915 53.050 0.014 0.000 1.208 66 N CB -0.033 38.493 38.487 0.065 0.000 1.471 66 N HN 0.195 nan 8.380 nan 0.000 0.548 67 L N 1.462 122.611 121.223 -0.123 0.000 2.410 67 L HA 0.497 4.828 4.340 -0.015 0.000 0.270 67 L C -1.220 175.504 176.870 -0.243 0.000 0.983 67 L CA -1.026 53.786 54.840 -0.047 0.000 0.822 67 L CB 1.339 43.379 42.059 -0.033 0.000 1.285 67 L HN 0.261 nan 8.230 nan 0.000 0.409 68 Y N 2.260 122.598 120.300 0.063 0.000 2.512 68 Y HA 0.475 5.019 4.550 -0.011 0.000 0.348 68 Y C -0.159 175.892 175.900 0.252 0.000 0.990 68 Y CA -0.730 57.435 58.100 0.109 0.000 1.033 68 Y CB 2.185 40.611 38.460 -0.057 0.000 1.259 68 Y HN 0.317 nan 8.280 nan 0.000 0.461 69 L N 2.300 123.761 121.223 0.398 0.000 2.416 69 L HA 0.379 4.710 4.340 -0.015 0.000 0.272 69 L C 0.187 177.382 176.870 0.541 0.000 1.161 69 L CA 0.198 55.255 54.840 0.362 0.000 0.845 69 L CB 0.959 43.112 42.059 0.157 0.000 1.119 69 L HN 0.589 nan 8.230 nan 0.000 0.464 70 S N 1.945 117.861 115.700 0.360 0.000 2.546 70 S HA 0.547 5.008 4.470 -0.015 0.000 0.274 70 S C -1.134 173.521 174.600 0.093 0.000 1.121 70 S CA -0.610 57.666 58.200 0.128 0.000 0.887 70 S CB 1.433 64.582 63.200 -0.086 0.000 1.094 70 S HN 0.622 nan 8.310 nan 0.000 0.474 71 C N 4.027 123.304 119.300 -0.037 0.000 2.281 71 C HA 0.845 5.296 4.460 -0.015 0.000 0.323 71 C C 0.042 175.090 174.990 0.098 0.000 1.270 71 C CA -0.623 58.439 59.018 0.074 0.000 1.559 71 C CB -0.396 27.398 27.740 0.089 0.000 2.239 71 C HN 0.723 nan 8.230 nan 0.000 0.488 72 V N 1.862 121.837 119.914 0.101 0.000 3.130 72 V HA 0.669 4.780 4.120 -0.015 0.000 0.310 72 V C -0.813 175.275 176.094 -0.010 0.000 1.158 72 V CA -0.990 61.353 62.300 0.072 0.000 1.029 72 V CB 1.635 33.439 31.823 -0.032 0.000 1.057 72 V HN 0.655 nan 8.190 nan 0.000 0.436 73 L N 2.318 123.536 121.223 -0.009 0.000 2.281 73 L HA 0.552 4.883 4.340 -0.015 0.000 0.285 73 L C 0.131 176.937 176.870 -0.106 0.000 1.074 73 L CA 0.024 54.783 54.840 -0.136 0.000 0.817 73 L CB 0.986 43.000 42.059 -0.075 0.000 1.168 73 L HN 0.778 nan 8.230 nan 0.000 0.434 74 K N 3.546 123.868 120.400 -0.130 0.000 2.604 74 K HA 0.196 4.507 4.320 -0.015 0.000 0.247 74 K C -0.889 175.661 176.600 -0.083 0.000 0.956 74 K CA -0.477 55.759 56.287 -0.084 0.000 0.896 74 K CB 0.815 33.276 32.500 -0.064 0.000 1.131 74 K HN 0.541 nan 8.250 nan 0.000 0.440 75 D N 3.714 124.075 120.400 -0.066 0.000 2.809 75 D HA -0.141 4.490 4.640 -0.015 0.000 0.234 75 D C -0.922 175.336 176.300 -0.069 0.000 1.111 75 D CA 1.546 55.513 54.000 -0.055 0.000 0.726 75 D CB -0.707 40.067 40.800 -0.043 0.000 1.089 75 D HN 0.897 nan 8.370 nan 0.000 0.436 76 D N -1.472 118.877 120.400 -0.085 0.000 2.945 76 D HA -0.249 4.382 4.640 -0.015 0.000 0.225 76 D C 0.206 176.415 176.300 -0.153 0.000 1.158 76 D CA 1.555 55.496 54.000 -0.098 0.000 0.805 76 D CB -0.823 39.942 40.800 -0.059 0.000 1.098 76 D HN 0.629 nan 8.370 nan 0.000 0.426 77 K N 0.207 120.474 120.400 -0.222 0.000 2.525 77 K HA 0.428 4.739 4.320 -0.015 0.000 0.254 77 K C -3.037 173.228 176.600 -0.558 0.000 0.934 77 K CA -1.779 54.303 56.287 -0.340 0.000 0.802 77 K CB 2.375 34.772 32.500 -0.173 0.000 1.295 77 K HN -0.365 nan 8.250 nan 0.000 0.433 78 P HA 0.028 nan 4.420 nan 0.000 0.261 78 P C -1.274 175.669 177.300 -0.596 0.000 1.183 78 P CA 0.205 62.504 63.100 -1.335 0.000 0.761 78 P CB 0.748 31.102 31.700 -2.242 0.000 0.785 79 T N 3.512 117.878 114.554 -0.313 0.000 2.912 79 T HA 0.445 4.786 4.350 -0.015 0.000 0.299 79 T C -0.787 173.939 174.700 0.044 0.000 1.052 79 T CA -0.507 61.554 62.100 -0.065 0.000 0.996 79 T CB 1.012 69.847 68.868 -0.055 0.000 1.070 79 T HN 0.104 nan 8.240 nan 0.000 0.465 80 L N 3.830 125.132 121.223 0.131 0.000 2.334 80 L HA 0.688 5.019 4.340 -0.015 0.000 0.277 80 L C -0.286 176.668 176.870 0.140 0.000 1.075 80 L CA 0.265 55.208 54.840 0.173 0.000 0.804 80 L CB 0.805 42.989 42.059 0.209 0.000 1.174 80 L HN 0.856 nan 8.230 nan 0.000 0.438 81 Q N 3.782 123.667 119.800 0.142 0.000 2.534 81 Q HA 0.505 4.836 4.340 -0.015 0.000 0.290 81 Q C -1.967 174.131 176.000 0.164 0.000 0.991 81 Q CA -1.062 54.816 55.803 0.125 0.000 0.783 81 Q CB 1.343 30.119 28.738 0.064 0.000 1.470 81 Q HN 0.417 nan 8.270 nan 0.000 0.406 82 L N 1.710 123.047 121.223 0.190 0.000 2.275 82 L HA 0.501 4.832 4.340 -0.015 0.000 0.288 82 L C -0.331 176.683 176.870 0.241 0.000 1.046 82 L CA 0.113 55.102 54.840 0.248 0.000 0.805 82 L CB 1.081 43.312 42.059 0.287 0.000 1.193 82 L HN 0.887 nan 8.230 nan 0.000 0.426 83 E N 1.550 121.903 120.200 0.255 0.000 2.199 83 E HA 0.381 4.722 4.350 -0.015 0.000 0.269 83 E C -0.911 175.826 176.600 0.228 0.000 0.899 83 E CA -0.486 56.031 56.400 0.194 0.000 0.772 83 E CB 1.706 31.543 29.700 0.228 0.000 1.155 83 E HN 0.557 nan 8.360 nan 0.000 0.408 84 S N 1.848 117.642 115.700 0.157 0.000 2.565 84 S HA 0.400 4.861 4.470 -0.015 0.000 0.274 84 S C -0.297 174.339 174.600 0.059 0.000 1.309 84 S CA -0.717 57.569 58.200 0.143 0.000 1.043 84 S CB 1.127 64.418 63.200 0.151 0.000 0.939 84 S HN 0.441 nan 8.310 nan 0.000 0.504 85 V N -0.313 119.598 119.914 -0.005 0.000 3.102 85 V HA 0.566 4.677 4.120 -0.015 0.000 0.312 85 V C -0.468 175.617 176.094 -0.015 0.000 1.135 85 V CA -1.272 60.936 62.300 -0.153 0.000 1.022 85 V CB 1.785 33.156 31.823 -0.754 0.000 1.056 85 V HN 0.714 nan 8.190 nan 0.000 0.436 86 D N 3.621 124.064 120.400 0.072 0.000 2.412 86 D HA 0.158 4.789 4.640 -0.015 0.000 0.257 86 D C -1.355 175.053 176.300 0.181 0.000 1.217 86 D CA -1.100 52.984 54.000 0.139 0.000 0.897 86 D CB 1.922 42.826 40.800 0.173 0.000 1.132 86 D HN 0.572 nan 8.370 nan 0.000 0.493 87 P HA -0.126 nan 4.420 nan 0.000 0.228 87 P C 0.853 178.224 177.300 0.117 0.000 1.151 87 P CA 0.754 63.927 63.100 0.121 0.000 0.770 87 P CB 0.456 32.202 31.700 0.076 0.000 0.786 88 K N -0.050 120.414 120.400 0.106 0.000 2.352 88 K HA 0.111 4.422 4.320 -0.015 0.000 0.194 88 K C 1.455 178.085 176.600 0.050 0.000 1.038 88 K CA 0.501 56.830 56.287 0.069 0.000 1.023 88 K CB -0.094 32.434 32.500 0.047 0.000 0.840 88 K HN -0.083 nan 8.250 nan 0.000 0.519 89 N N -0.500 118.247 118.700 0.078 0.000 2.236 89 N HA 0.040 4.771 4.740 -0.015 0.000 0.196 89 N C -0.791 174.543 175.510 -0.294 0.000 1.114 89 N CA 0.260 53.263 53.050 -0.079 0.000 0.859 89 N CB 0.531 38.962 38.487 -0.093 0.000 0.982 89 N HN 0.059 nan 8.380 nan 0.000 0.493 90 Y N 0.892 121.167 120.300 -0.041 0.000 2.536 90 Y HA 0.470 5.012 4.550 -0.013 0.000 0.347 90 Y C -1.865 174.049 175.900 0.024 0.000 1.000 90 Y CA -1.993 56.063 58.100 -0.074 0.000 1.051 90 Y CB 1.351 39.709 38.460 -0.170 0.000 1.259 90 Y HN -0.108 nan 8.280 nan 0.000 0.468 91 P HA 0.384 nan 4.420 nan 0.000 0.279 91 P C -1.661 175.586 177.300 -0.089 0.000 1.276 91 P CA -0.717 62.431 63.100 0.080 0.000 0.801 91 P CB 1.717 33.517 31.700 0.166 0.000 1.127 92 K N -0.910 119.391 120.400 -0.166 0.000 2.512 92 K HA 0.395 4.706 4.320 -0.015 0.000 0.263 92 K C 0.535 177.083 176.600 -0.086 0.000 0.966 92 K CA -1.049 55.140 56.287 -0.164 0.000 0.851 92 K CB 1.986 34.307 32.500 -0.298 0.000 1.395 92 K HN 0.038 nan 8.250 nan 0.000 0.440 93 K N 0.323 120.694 120.400 -0.049 0.000 2.097 93 K HA -0.117 4.194 4.320 -0.015 0.000 0.206 93 K C 0.417 177.009 176.600 -0.013 0.000 1.049 93 K CA 1.339 57.621 56.287 -0.008 0.000 0.933 93 K CB -0.086 32.415 32.500 0.002 0.000 0.717 93 K HN 0.228 nan 8.250 nan 0.000 0.442 94 K N 1.612 121.988 120.400 -0.041 0.000 2.357 94 K HA 0.168 4.479 4.320 -0.015 0.000 0.251 94 K C -0.718 175.861 176.600 -0.036 0.000 1.069 94 K CA -0.016 56.254 56.287 -0.029 0.000 0.994 94 K CB 0.295 32.776 32.500 -0.031 0.000 1.411 94 K HN -0.074 nan 8.250 nan 0.000 0.450 95 M N 2.054 121.653 119.600 -0.001 0.000 2.288 95 M HA 0.233 4.704 4.480 -0.015 0.000 0.334 95 M C 0.240 176.617 176.300 0.128 0.000 1.150 95 M CA -0.680 54.655 55.300 0.059 0.000 1.118 95 M CB 0.802 33.441 32.600 0.065 0.000 1.501 95 M HN 0.379 nan 8.290 nan 0.000 0.462 96 E N 1.069 121.428 120.200 0.266 0.000 2.415 96 E HA -0.028 4.313 4.350 -0.015 0.000 0.262 96 E C 0.654 177.296 176.600 0.070 0.000 1.038 96 E CA 0.227 56.724 56.400 0.162 0.000 0.921 96 E CB 0.450 30.261 29.700 0.185 0.000 0.950 96 E HN 0.379 nan 8.360 nan 0.000 0.438 97 K N 2.524 122.888 120.400 -0.059 0.000 2.113 97 K HA -0.236 4.075 4.320 -0.015 0.000 0.208 97 K C 1.675 178.127 176.600 -0.248 0.000 1.047 97 K CA 1.842 58.043 56.287 -0.143 0.000 0.928 97 K CB 0.021 32.412 32.500 -0.182 0.000 0.716 97 K HN 0.538 nan 8.250 nan 0.000 0.446 98 R N -1.020 119.285 120.500 -0.326 0.000 2.193 98 R HA -0.113 4.218 4.340 -0.015 0.000 0.229 98 R C 1.302 177.335 176.300 -0.446 0.000 1.110 98 R CA 1.497 57.331 56.100 -0.444 0.000 0.988 98 R CB -0.521 29.476 30.300 -0.505 0.000 0.871 98 R HN 0.128 nan 8.270 nan 0.000 0.458 99 F N 1.170 121.025 119.950 -0.160 0.000 2.743 99 F HA 0.202 4.719 4.527 -0.017 0.000 0.297 99 F C 0.614 176.334 175.800 -0.134 0.000 1.131 99 F CA -0.288 57.663 58.000 -0.082 0.000 1.426 99 F CB 0.390 39.366 39.000 -0.041 0.000 1.116 99 F HN -0.231 nan 8.300 nan 0.000 0.583 100 V N 1.170 121.016 119.914 -0.113 0.000 2.498 100 V HA 0.182 4.293 4.120 -0.015 0.000 0.279 100 V C -0.424 175.435 176.094 -0.392 0.000 1.048 100 V CA -0.516 61.709 62.300 -0.124 0.000 0.967 100 V CB 0.721 32.501 31.823 -0.071 0.000 0.988 100 V HN -0.103 nan 8.190 nan 0.000 0.473 101 F N 2.146 122.129 119.950 0.054 0.000 2.532 101 F HA 0.463 4.982 4.527 -0.013 0.000 0.321 101 F C 0.424 176.277 175.800 0.088 0.000 1.089 101 F CA -0.752 57.296 58.000 0.080 0.000 0.926 101 F CB 1.590 40.666 39.000 0.128 0.000 1.168 101 F HN 0.393 nan 8.300 nan 0.000 0.459 102 N N 2.132 120.972 118.700 0.235 0.000 2.420 102 N HA 0.166 4.897 4.740 -0.015 0.000 0.249 102 N C -0.841 174.744 175.510 0.125 0.000 1.033 102 N CA -0.692 52.443 53.050 0.142 0.000 0.944 102 N CB 0.966 39.499 38.487 0.077 0.000 1.113 102 N HN 0.440 nan 8.380 nan 0.000 0.502 103 K N 4.101 124.546 120.400 0.075 0.000 2.316 103 K HA 0.258 4.569 4.320 -0.015 0.000 0.289 103 K C -0.897 175.634 176.600 -0.115 0.000 1.070 103 K CA -0.160 56.043 56.287 -0.140 0.000 0.928 103 K CB 0.355 32.830 32.500 -0.043 0.000 1.039 103 K HN 0.496 nan 8.250 nan 0.000 0.480 104 I N 4.141 124.603 120.570 -0.181 0.000 2.378 104 I HA 0.172 4.333 4.170 -0.015 0.000 0.291 104 I C -0.232 175.825 176.117 -0.101 0.000 0.992 104 I CA -0.682 60.573 61.300 -0.075 0.000 1.154 104 I CB 1.802 39.804 38.000 0.003 0.000 1.315 104 I HN 0.526 nan 8.210 nan 0.000 0.448 105 E N 7.008 127.180 120.200 -0.047 0.000 2.046 105 E HA 0.344 4.685 4.350 -0.015 0.000 0.279 105 E C 0.006 176.594 176.600 -0.020 0.000 0.989 105 E CA -0.278 56.102 56.400 -0.034 0.000 0.798 105 E CB 1.259 30.959 29.700 -0.001 0.000 1.086 105 E HN 0.530 nan 8.360 nan 0.000 0.399 106 I N 0.154 120.706 120.570 -0.030 0.000 5.339 106 I HA 0.226 4.387 4.170 -0.015 0.000 0.166 106 I C 1.814 177.922 176.117 -0.016 0.000 1.188 106 I CA -0.825 60.460 61.300 -0.024 0.000 1.788 106 I CB -0.419 37.557 38.000 -0.040 0.000 1.416 106 I HN 0.312 nan 8.210 nan 0.000 0.520 107 N N 2.518 121.206 118.700 -0.021 0.000 2.029 107 N HA -0.317 4.414 4.740 -0.015 0.000 0.176 107 N C 0.821 176.330 175.510 -0.002 0.000 0.930 107 N CA 3.220 56.262 53.050 -0.013 0.000 0.884 107 N CB -0.684 37.791 38.487 -0.019 0.000 1.015 107 N HN 0.922 nan 8.380 nan 0.000 0.848 108 N N -1.780 116.921 118.700 0.001 0.000 2.039 108 N HA 0.141 4.872 4.740 -0.015 0.000 0.228 108 N C -0.823 174.698 175.510 0.018 0.000 1.369 108 N CA -0.350 52.710 53.050 0.016 0.000 0.806 108 N CB 0.512 39.012 38.487 0.021 0.000 1.190 108 N HN 0.074 nan 8.380 nan 0.000 0.506 109 K N 0.558 120.959 120.400 0.002 0.000 2.177 109 K HA 0.514 4.825 4.320 -0.015 0.000 0.238 109 K C -0.388 176.203 176.600 -0.016 0.000 1.015 109 K CA -0.558 55.731 56.287 0.004 0.000 0.922 109 K CB 1.418 33.907 32.500 -0.019 0.000 1.127 109 K HN 0.047 nan 8.250 nan 0.000 0.469 110 L N 0.821 122.039 121.223 -0.007 0.000 2.341 110 L HA 0.453 4.784 4.340 -0.015 0.000 0.267 110 L C -0.146 176.653 176.870 -0.119 0.000 1.009 110 L CA -0.670 54.089 54.840 -0.136 0.000 0.819 110 L CB 2.015 43.941 42.059 -0.222 0.000 1.323 110 L HN 0.488 nan 8.230 nan 0.000 0.425 111 E N 1.299 121.324 120.200 -0.293 0.000 2.317 111 E HA 0.513 4.854 4.350 -0.015 0.000 0.270 111 E C -1.763 174.636 176.600 -0.336 0.000 0.885 111 E CA -0.621 55.720 56.400 -0.098 0.000 0.760 111 E CB 2.853 32.551 29.700 -0.003 0.000 1.227 111 E HN 0.241 nan 8.360 nan 0.000 0.434 112 F N 1.520 121.613 119.950 0.238 0.000 2.434 112 F HA 0.218 4.738 4.527 -0.012 0.000 0.355 112 F C 0.283 176.253 175.800 0.284 0.000 1.115 112 F CA -0.631 57.462 58.000 0.154 0.000 1.010 112 F CB 1.438 40.351 39.000 -0.144 0.000 1.234 112 F HN 0.304 nan 8.300 nan 0.000 0.439 113 E N 2.074 122.455 120.200 0.302 0.000 2.216 113 E HA 0.275 4.616 4.350 -0.015 0.000 0.279 113 E C -0.356 176.322 176.600 0.130 0.000 0.997 113 E CA -0.442 55.926 56.400 -0.053 0.000 0.817 113 E CB 1.509 31.035 29.700 -0.290 0.000 1.096 113 E HN 0.483 nan 8.360 nan 0.000 0.393 114 S N 2.897 118.643 115.700 0.076 0.000 2.533 114 S HA 0.168 4.629 4.470 -0.015 0.000 0.282 114 S C 0.880 175.394 174.600 -0.144 0.000 1.304 114 S CA 0.315 58.465 58.200 -0.083 0.000 1.063 114 S CB 0.988 64.226 63.200 0.064 0.000 0.881 114 S HN 0.604 nan 8.310 nan 0.000 0.493 115 A N 4.175 126.846 122.820 -0.250 0.000 1.968 115 A HA -0.007 4.304 4.320 -0.015 0.000 0.217 115 A C 2.067 179.498 177.584 -0.256 0.000 1.169 115 A CA 1.402 53.326 52.037 -0.189 0.000 0.638 115 A CB -0.753 18.144 19.000 -0.171 0.000 0.812 115 A HN 0.855 nan 8.150 nan 0.000 0.446 116 Q N -1.006 118.546 119.800 -0.413 0.000 2.046 116 Q HA -0.025 4.306 4.340 -0.015 0.000 0.200 116 Q C -0.618 174.902 176.000 -0.800 0.000 0.975 116 Q CA 1.209 56.602 55.803 -0.684 0.000 0.836 116 Q CB -0.123 28.022 28.738 -0.989 0.000 0.896 116 Q HN 0.506 nan 8.270 nan 0.000 0.428 117 F N 1.004 120.871 119.950 -0.138 0.000 2.359 117 F HA 0.432 4.950 4.527 -0.016 0.000 0.370 117 F C -2.154 173.683 175.800 0.062 0.000 1.077 117 F CA -3.180 54.763 58.000 -0.094 0.000 1.136 117 F CB 1.115 39.940 39.000 -0.292 0.000 1.387 117 F HN -0.086 nan 8.300 nan 0.000 0.468 118 P HA -0.004 nan 4.420 nan 0.000 0.261 118 P C -0.111 177.310 177.300 0.202 0.000 1.173 118 P CA 0.787 63.964 63.100 0.127 0.000 0.760 118 P CB 0.217 31.974 31.700 0.095 0.000 0.783 119 N N -1.188 117.515 118.700 0.005 0.000 2.800 119 N HA -0.199 4.532 4.740 -0.015 0.000 0.250 119 N C -1.097 174.313 175.510 -0.167 0.000 1.078 119 N CA 0.453 53.472 53.050 -0.052 0.000 0.804 119 N CB -1.516 37.021 38.487 0.084 0.000 1.135 119 N HN 0.449 nan 8.380 nan 0.000 0.565 120 W N 0.775 121.926 121.300 -0.250 0.000 2.475 120 W HA 0.588 5.237 4.660 -0.017 0.000 0.317 120 W C -0.216 176.155 176.519 -0.246 0.000 1.046 120 W CA -0.315 56.987 57.345 -0.072 0.000 1.215 120 W CB 0.541 30.029 29.460 0.047 0.000 1.335 120 W HN -0.050 nan 8.180 nan 0.000 0.471 121 Y N 2.694 123.132 120.300 0.230 0.000 2.524 121 Y HA 0.504 5.044 4.550 -0.016 0.000 0.344 121 Y C 0.469 176.458 175.900 0.149 0.000 1.012 121 Y CA -1.464 56.757 58.100 0.201 0.000 1.068 121 Y CB 1.177 39.699 38.460 0.103 0.000 1.249 121 Y HN 0.043 nan 8.280 nan 0.000 0.468 122 I N 2.701 123.461 120.570 0.318 0.000 2.587 122 I HA 0.077 4.238 4.170 -0.015 0.000 0.284 122 I C -0.296 175.885 176.117 0.107 0.000 1.134 122 I CA 0.719 62.086 61.300 0.111 0.000 1.410 122 I CB 0.023 37.969 38.000 -0.090 0.000 1.392 122 I HN 0.567 nan 8.210 nan 0.000 0.545 123 S N 3.748 119.320 115.700 -0.213 0.000 2.634 123 S HA 0.720 5.181 4.470 -0.015 0.000 0.296 123 S C -0.174 174.162 174.600 -0.439 0.000 1.104 123 S CA -0.843 57.126 58.200 -0.385 0.000 0.920 123 S CB 2.226 64.990 63.200 -0.727 0.000 1.111 123 S HN 0.718 nan 8.310 nan 0.000 0.493 124 T N -1.811 112.651 114.554 -0.153 0.000 2.916 124 T HA 0.745 5.086 4.350 -0.015 0.000 0.292 124 T C -0.165 174.673 174.700 0.230 0.000 1.064 124 T CA -0.744 61.412 62.100 0.094 0.000 1.011 124 T CB 1.661 70.569 68.868 0.066 0.000 1.152 124 T HN 0.471 nan 8.240 nan 0.000 0.510 125 S N -0.045 115.837 115.700 0.304 0.000 2.646 125 S HA 0.232 4.693 4.470 -0.015 0.000 0.276 125 S C 1.165 175.831 174.600 0.110 0.000 1.222 125 S CA -0.606 57.732 58.200 0.229 0.000 1.014 125 S CB 0.988 64.291 63.200 0.172 0.000 0.991 125 S HN 0.720 nan 8.310 nan 0.000 0.533 126 Q N 1.150 121.001 119.800 0.084 0.000 2.119 126 Q HA 0.105 4.436 4.340 -0.015 0.000 0.201 126 Q C 1.047 177.091 176.000 0.074 0.000 0.972 126 Q CA 1.002 56.843 55.803 0.063 0.000 0.847 126 Q CB -0.859 27.910 28.738 0.051 0.000 0.903 126 Q HN 0.775 nan 8.270 nan 0.000 0.433 127 A N 1.507 124.367 122.820 0.066 0.000 2.466 127 A HA 0.100 4.411 4.320 -0.015 0.000 0.238 127 A C 0.074 177.700 177.584 0.069 0.000 1.074 127 A CA -0.222 51.853 52.037 0.063 0.000 0.774 127 A CB 0.166 19.192 19.000 0.043 0.000 1.015 127 A HN 0.115 nan 8.150 nan 0.000 0.498 128 E N 0.204 120.449 120.200 0.076 0.000 2.366 128 E HA 0.252 4.593 4.350 -0.015 0.000 0.266 128 E C 0.429 177.060 176.600 0.053 0.000 1.051 128 E CA 0.476 56.923 56.400 0.078 0.000 0.884 128 E CB 0.316 30.076 29.700 0.101 0.000 1.006 128 E HN 0.702 nan 8.360 nan 0.000 0.417 129 N N 1.914 120.640 118.700 0.044 0.000 2.725 129 N HA -0.167 4.564 4.740 -0.015 0.000 0.249 129 N C -1.153 174.382 175.510 0.041 0.000 1.103 129 N CA 0.709 53.781 53.050 0.038 0.000 0.707 129 N CB -0.495 38.012 38.487 0.033 0.000 1.043 129 N HN 0.342 nan 8.380 nan 0.000 0.553 130 M N -0.183 119.450 119.600 0.055 0.000 2.528 130 M HA 0.476 4.947 4.480 -0.015 0.000 0.318 130 M C -1.922 174.437 176.300 0.098 0.000 1.195 130 M CA -2.163 53.174 55.300 0.063 0.000 1.000 130 M CB 0.313 32.951 32.600 0.064 0.000 1.615 130 M HN -0.163 nan 8.290 nan 0.000 0.469 131 P HA 0.134 nan 4.420 nan 0.000 0.269 131 P C -0.542 176.918 177.300 0.267 0.000 1.215 131 P CA -0.383 62.804 63.100 0.145 0.000 0.780 131 P CB 0.370 32.140 31.700 0.117 0.000 0.898 132 V N 3.818 123.871 119.914 0.232 0.000 2.583 132 V HA 0.383 4.494 4.120 -0.015 0.000 0.287 132 V C 0.237 176.531 176.094 0.333 0.000 1.051 132 V CA 0.509 62.954 62.300 0.242 0.000 1.010 132 V CB -0.480 31.419 31.823 0.125 0.000 0.988 132 V HN 0.526 nan 8.190 nan 0.000 0.478 133 F N 3.427 123.447 119.950 0.118 0.000 2.726 133 F HA 0.788 5.303 4.527 -0.019 0.000 0.324 133 F C -1.304 174.611 175.800 0.192 0.000 1.140 133 F CA -1.833 56.249 58.000 0.137 0.000 0.964 133 F CB 1.372 40.446 39.000 0.124 0.000 1.399 133 F HN 0.257 nan 8.300 nan 0.000 0.491 134 L N 1.911 123.331 121.223 0.329 0.000 2.265 134 L HA 0.774 5.105 4.340 -0.015 0.000 0.289 134 L C -0.051 177.132 176.870 0.522 0.000 1.033 134 L CA -0.185 54.856 54.840 0.334 0.000 0.814 134 L CB 0.677 42.962 42.059 0.377 0.000 1.203 134 L HN 0.935 nan 8.230 nan 0.000 0.423 135 G N 2.323 111.270 108.800 0.245 0.000 2.415 135 G HA2 0.476 4.427 3.960 -0.015 0.000 0.327 135 G HA3 0.476 4.427 3.960 -0.015 0.000 0.327 135 G C 0.466 175.232 174.900 -0.223 0.000 1.182 135 G CA -0.239 44.966 45.100 0.175 0.000 0.924 135 G HN 0.772 nan 8.290 nan 0.000 0.470 136 G N 0.132 108.364 108.800 -0.947 0.000 3.233 136 G HA2 0.381 4.332 3.960 -0.015 0.000 0.227 136 G HA3 0.381 4.332 3.960 -0.015 0.000 0.227 136 G C 0.572 175.090 174.900 -0.636 0.000 1.175 136 G CA 0.676 44.809 45.100 -1.611 0.000 0.781 136 G HN 0.967 nan 8.290 nan 0.000 0.542 137 T N -2.574 111.803 114.554 -0.296 0.000 2.886 137 T HA 0.654 4.995 4.350 -0.015 0.000 0.292 137 T C -0.786 173.847 174.700 -0.112 0.000 1.012 137 T CA -0.853 61.153 62.100 -0.157 0.000 0.982 137 T CB 3.019 71.820 68.868 -0.113 0.000 1.018 137 T HN -0.029 nan 8.240 nan 0.000 0.451 138 K N 0.815 121.140 120.400 -0.124 0.000 2.185 138 K HA 0.650 4.961 4.320 -0.015 0.000 0.240 138 K C 0.725 177.246 176.600 -0.131 0.000 0.983 138 K CA -0.415 55.757 56.287 -0.192 0.000 0.873 138 K CB 1.110 33.436 32.500 -0.291 0.000 1.118 138 K HN 1.185 nan 8.250 nan 0.000 0.441 139 G N 0.868 109.587 108.800 -0.137 0.000 2.363 139 G HA2 -0.165 3.786 3.960 -0.015 0.000 0.286 139 G HA3 -0.165 3.786 3.960 -0.015 0.000 0.286 139 G C 0.093 174.953 174.900 -0.066 0.000 0.975 139 G CA 0.439 45.482 45.100 -0.094 0.000 1.309 139 G HN 0.855 nan 8.290 nan 0.000 0.491 140 G N -0.434 108.331 108.800 -0.058 0.000 2.933 140 G HA2 0.565 4.516 3.960 -0.015 0.000 0.203 140 G HA3 0.565 4.516 3.960 -0.015 0.000 0.203 140 G C 0.638 175.527 174.900 -0.019 0.000 1.170 140 G CA 0.640 45.720 45.100 -0.033 0.000 0.880 140 G HN 0.335 nan 8.290 nan 0.000 0.573 141 Q N 0.440 120.241 119.800 0.001 0.000 2.079 141 Q HA 0.129 4.460 4.340 -0.015 0.000 0.200 141 Q C 0.189 176.208 176.000 0.033 0.000 0.974 141 Q CA 1.073 56.886 55.803 0.016 0.000 0.840 141 Q CB 0.004 28.758 28.738 0.027 0.000 0.898 141 Q HN 0.445 nan 8.270 nan 0.000 0.430 142 D N 0.174 120.607 120.400 0.054 0.000 2.313 142 D HA 0.219 4.850 4.640 -0.015 0.000 0.247 142 D C -0.068 176.223 176.300 -0.016 0.000 1.094 142 D CA -0.231 53.819 54.000 0.082 0.000 0.925 142 D CB 1.107 42.030 40.800 0.204 0.000 1.188 142 D HN 0.071 nan 8.370 nan 0.000 0.430 143 I N 0.730 121.271 120.570 -0.047 0.000 2.395 143 I HA 0.086 4.247 4.170 -0.015 0.000 0.289 143 I C 1.370 177.365 176.117 -0.203 0.000 1.023 143 I CA -0.081 61.132 61.300 -0.144 0.000 1.350 143 I CB 1.123 39.020 38.000 -0.172 0.000 1.409 143 I HN 0.417 nan 8.210 nan 0.000 0.507 144 T N -0.839 113.575 114.554 -0.234 0.000 3.058 144 T HA 0.241 4.582 4.350 -0.015 0.000 0.278 144 T C -0.255 174.353 174.700 -0.153 0.000 0.974 144 T CA -0.533 61.470 62.100 -0.161 0.000 0.893 144 T CB -0.342 68.403 68.868 -0.205 0.000 1.138 144 T HN 0.610 nan 8.240 nan 0.000 0.529 145 D N 0.443 120.629 120.400 -0.358 0.000 2.433 145 D HA 0.640 5.271 4.640 -0.015 0.000 0.236 145 D C -1.080 174.916 176.300 -0.507 0.000 1.026 145 D CA -0.810 53.052 54.000 -0.229 0.000 0.884 145 D CB 0.929 41.645 40.800 -0.139 0.000 1.384 145 D HN 0.223 nan 8.370 nan 0.000 0.477 146 Y N -1.350 118.951 120.300 0.001 0.000 2.677 146 Y HA 0.668 5.207 4.550 -0.018 0.000 0.334 146 Y C 0.134 176.046 175.900 0.019 0.000 1.154 146 Y CA -1.146 56.972 58.100 0.029 0.000 1.070 146 Y CB 1.816 40.333 38.460 0.096 0.000 1.294 146 Y HN 0.544 nan 8.280 nan 0.000 0.475 147 T N -0.743 113.931 114.554 0.199 0.000 2.932 147 T HA 0.718 5.059 4.350 -0.015 0.000 0.289 147 T C -0.785 173.983 174.700 0.114 0.000 1.039 147 T CA -0.879 61.293 62.100 0.119 0.000 1.024 147 T CB 1.944 70.861 68.868 0.082 0.000 1.090 147 T HN 0.729 nan 8.240 nan 0.000 0.496 148 M N 1.679 121.310 119.600 0.053 0.000 2.393 148 M HA 0.595 5.066 4.480 -0.015 0.000 0.316 148 M C -1.840 174.412 176.300 -0.080 0.000 1.087 148 M CA -0.550 54.725 55.300 -0.042 0.000 0.937 148 M CB 1.989 34.510 32.600 -0.131 0.000 1.668 148 M HN 0.636 nan 8.290 nan 0.000 0.438 149 Q N 3.370 123.115 119.800 -0.092 0.000 2.333 149 Q HA 0.549 4.880 4.340 -0.015 0.000 0.267 149 Q C -1.695 174.257 176.000 -0.080 0.000 1.012 149 Q CA -0.161 55.640 55.803 -0.004 0.000 0.824 149 Q CB 1.878 30.648 28.738 0.055 0.000 1.290 149 Q HN 0.618 nan 8.270 nan 0.000 0.449 150 F N 1.091 121.081 119.950 0.068 0.000 2.375 150 F HA 0.536 5.055 4.527 -0.013 0.000 0.333 150 F C 0.418 176.249 175.800 0.052 0.000 1.104 150 F CA -0.866 57.175 58.000 0.067 0.000 1.149 150 F CB 0.917 39.955 39.000 0.064 0.000 1.190 150 F HN 0.292 nan 8.300 nan 0.000 0.533 151 V N -0.685 119.356 119.914 0.213 0.000 2.680 151 V HA 0.390 4.501 4.120 -0.015 0.000 0.309 151 V C 0.568 176.734 176.094 0.119 0.000 1.052 151 V CA -0.564 61.813 62.300 0.130 0.000 0.908 151 V CB 1.223 33.089 31.823 0.071 0.000 1.001 151 V HN 0.853 nan 8.190 nan 0.000 0.431 152 S N 2.008 117.759 115.700 0.085 0.000 2.484 152 S HA -0.140 4.321 4.470 -0.015 0.000 0.250 152 S C 1.051 175.685 174.600 0.057 0.000 0.995 152 S CA 1.130 59.369 58.200 0.065 0.000 0.967 152 S CB -0.857 62.369 63.200 0.044 0.000 0.752 152 S HN 2.560 nan 8.310 nan 0.000 0.517 153 S N 0.000 115.734 115.700 0.057 0.000 2.498 153 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 153 S CA 0.000 58.228 58.200 0.046 0.000 1.107 153 S CB 0.000 63.234 63.200 0.057 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517