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 1rnf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQDGMYQRFL RQHVHPEETG GSDRYcNLMM QRRKMTLYHc KRFNTFIHED DATA SEQUENCE IWNIRSIcST TNIQcKNGKM NcHEGVVKVT DcRDTGSSRA PNcRYRAIAS DATA SEQUENCE TRRVVIAcEG NPQVPVHFDG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.330 176.300 0.049 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.618 32.600 0.031 0.000 1.302 1 Q N 2.226 122.051 119.800 0.041 0.000 2.437 1 Q HA 0.026 4.394 4.340 0.047 0.000 0.210 1 Q C 1.232 177.287 176.000 0.092 0.000 0.972 1 Q CA 1.917 57.748 55.803 0.046 0.000 0.903 1 Q CB -0.106 28.634 28.738 0.003 0.000 0.967 1 Q HN 0.526 nan 8.270 nan 0.000 0.486 2 D N -1.186 119.270 120.400 0.093 0.000 2.240 2 D HA 0.020 4.689 4.640 0.047 0.000 0.206 2 D C 1.770 178.147 176.300 0.128 0.000 0.963 2 D CA 1.042 55.125 54.000 0.138 0.000 0.863 2 D CB -0.001 40.857 40.800 0.096 0.000 0.973 2 D HN 0.365 nan 8.370 nan 0.000 0.501 3 G N 0.547 109.402 108.800 0.092 0.000 2.403 3 G HA2 -0.163 3.825 3.960 0.047 0.000 0.216 3 G HA3 -0.163 3.825 3.960 0.047 0.000 0.216 3 G C 1.660 176.619 174.900 0.100 0.000 1.154 3 G CA 0.166 45.311 45.100 0.075 0.000 0.784 3 G HN 0.151 nan 8.290 nan 0.000 0.538 4 M N -0.871 118.805 119.600 0.126 0.000 2.200 4 M HA 0.061 4.569 4.480 0.047 0.000 0.265 4 M C 2.347 178.793 176.300 0.244 0.000 1.066 4 M CA 0.886 56.284 55.300 0.163 0.000 1.127 4 M CB -0.232 32.451 32.600 0.139 0.000 1.379 4 M HN 0.266 nan 8.290 nan 0.000 0.420 5 Y N 1.557 121.898 120.300 0.068 0.000 2.242 5 Y HA -0.202 4.375 4.550 0.046 0.000 0.291 5 Y C 2.385 178.363 175.900 0.130 0.000 1.137 5 Y CA 1.420 59.562 58.100 0.070 0.000 1.181 5 Y CB -0.380 38.082 38.460 0.003 0.000 0.989 5 Y HN 0.203 nan 8.280 nan 0.000 0.527 6 Q N 0.289 120.084 119.800 -0.009 0.000 2.079 6 Q HA -0.172 4.196 4.340 0.047 0.000 0.200 6 Q C 2.450 178.423 176.000 -0.045 0.000 0.974 6 Q CA 1.772 57.503 55.803 -0.119 0.000 0.840 6 Q CB -0.575 28.128 28.738 -0.058 0.000 0.898 6 Q HN 0.536 nan 8.270 nan 0.000 0.430 7 R N -0.203 120.321 120.500 0.040 0.000 2.115 7 R HA -0.114 4.255 4.340 0.047 0.000 0.230 7 R C 2.072 178.399 176.300 0.045 0.000 1.111 7 R CA 0.832 56.952 56.100 0.033 0.000 0.976 7 R CB -0.341 30.004 30.300 0.075 0.000 0.870 7 R HN 0.185 nan 8.270 nan 0.000 0.445 8 F N 0.884 120.847 119.950 0.022 0.000 2.146 8 F HA -0.103 4.449 4.527 0.041 0.000 0.298 8 F C 1.605 177.411 175.800 0.010 0.000 1.096 8 F CA 1.411 59.486 58.000 0.125 0.000 1.275 8 F CB -0.078 39.063 39.000 0.235 0.000 1.008 8 F HN -0.024 nan 8.300 nan 0.000 0.480 9 L N 0.109 121.349 121.223 0.027 0.000 2.027 9 L HA -0.193 4.176 4.340 0.047 0.000 0.206 9 L C 2.720 179.483 176.870 -0.178 0.000 1.074 9 L CA 1.746 56.522 54.840 -0.106 0.000 0.745 9 L CB -0.795 41.150 42.059 -0.190 0.000 0.898 9 L HN 0.093 nan 8.230 nan 0.000 0.433 10 R N 0.114 120.511 120.500 -0.171 0.000 2.105 10 R HA -0.202 4.166 4.340 0.047 0.000 0.239 10 R C 2.201 178.347 176.300 -0.255 0.000 1.135 10 R CA 1.676 57.671 56.100 -0.176 0.000 0.967 10 R CB -0.070 30.146 30.300 -0.140 0.000 0.861 10 R HN 0.461 nan 8.270 nan 0.000 0.442 11 Q N -1.547 117.987 119.800 -0.444 0.000 2.163 11 Q HA -0.077 4.292 4.340 0.047 0.000 0.198 11 Q C 0.854 176.188 176.000 -1.110 0.000 0.954 11 Q CA 1.333 56.665 55.803 -0.785 0.000 0.851 11 Q CB 0.425 28.535 28.738 -1.046 0.000 0.928 11 Q HN 0.665 nan 8.270 nan 0.000 0.459 12 H N -1.906 116.811 119.070 -0.589 0.000 3.170 12 H HA 0.245 4.831 4.556 0.050 0.000 0.264 12 H C -0.549 174.563 175.328 -0.360 0.000 1.113 12 H CA -0.300 55.325 56.048 -0.704 0.000 1.194 12 H CB 1.160 30.273 29.762 -1.082 0.000 1.553 12 H HN -0.132 nan 8.280 nan 0.000 0.538 13 V N 1.444 121.287 119.914 -0.117 0.000 2.417 13 V HA 0.237 4.386 4.120 0.047 0.000 0.291 13 V C -0.474 175.732 176.094 0.187 0.000 1.024 13 V CA -0.595 61.728 62.300 0.038 0.000 0.861 13 V CB 1.615 33.456 31.823 0.030 0.000 0.985 13 V HN 0.497 nan 8.190 nan 0.000 0.436 14 H N 5.663 124.797 119.070 0.108 0.000 2.750 14 H HA 0.242 4.825 4.556 0.046 0.000 0.261 14 H C -2.374 173.067 175.328 0.187 0.000 1.387 14 H CA -1.379 54.752 56.048 0.138 0.000 1.557 14 H CB 2.526 32.396 29.762 0.179 0.000 1.756 14 H HN 0.453 nan 8.280 nan 0.000 0.580 15 P HA -0.161 nan 4.420 nan 0.000 0.217 15 P C 1.503 178.768 177.300 -0.057 0.000 1.151 15 P CA 0.842 63.979 63.100 0.062 0.000 0.828 15 P CB 0.300 32.047 31.700 0.078 0.000 0.788 16 E N -0.059 120.064 120.200 -0.127 0.000 2.153 16 E HA -0.134 4.244 4.350 0.047 0.000 0.194 16 E C 0.592 177.017 176.600 -0.292 0.000 0.988 16 E CA 1.196 57.494 56.400 -0.171 0.000 0.811 16 E CB -0.437 29.208 29.700 -0.091 0.000 0.746 16 E HN 0.238 nan 8.360 nan 0.000 0.466 17 E N 0.197 120.058 120.200 -0.565 0.000 2.254 17 E HA 0.248 4.626 4.350 0.047 0.000 0.258 17 E C 0.345 176.543 176.600 -0.670 0.000 1.033 17 E CA 0.079 56.153 56.400 -0.543 0.000 0.893 17 E CB 1.670 31.034 29.700 -0.561 0.000 1.204 17 E HN 0.091 nan 8.360 nan 0.000 0.425 18 T N -1.932 112.194 114.554 -0.713 0.000 3.003 18 T HA 0.359 4.737 4.350 0.047 0.000 0.261 18 T C 1.216 175.291 174.700 -1.042 0.000 1.003 18 T CA 0.167 61.788 62.100 -0.798 0.000 0.917 18 T CB -0.027 68.612 68.868 -0.381 0.000 1.084 18 T HN 0.626 nan 8.240 nan 0.000 0.522 19 G N 2.123 110.202 108.800 -1.202 0.000 2.652 19 G HA2 0.036 4.025 3.960 0.047 0.000 0.318 19 G HA3 0.036 4.025 3.960 0.047 0.000 0.318 19 G C 1.020 175.548 174.900 -0.619 0.000 1.295 19 G CA 1.189 45.380 45.100 -1.515 0.000 0.999 19 G HN 1.772 nan 8.290 nan 0.000 0.548 20 G N -2.256 106.324 108.800 -0.367 0.000 2.141 20 G HA2 0.246 4.235 3.960 0.047 0.000 0.242 20 G HA3 0.246 4.235 3.960 0.047 0.000 0.242 20 G C 0.575 175.467 174.900 -0.013 0.000 0.982 20 G CA 1.631 46.669 45.100 -0.103 0.000 0.662 20 G HN 2.713 nan 8.290 nan 0.000 0.527 21 S N -1.473 114.254 115.700 0.046 0.000 2.627 21 S HA 0.673 5.171 4.470 0.047 0.000 0.283 21 S C 0.541 175.228 174.600 0.145 0.000 1.127 21 S CA 0.182 58.432 58.200 0.084 0.000 0.863 21 S CB 2.024 65.258 63.200 0.058 0.000 1.121 21 S HN -0.124 nan 8.310 nan 0.000 0.479 22 D N 1.101 121.570 120.400 0.116 0.000 2.117 22 D HA -0.109 4.559 4.640 0.047 0.000 0.197 22 D C 1.833 178.202 176.300 0.116 0.000 0.987 22 D CA 1.436 55.513 54.000 0.127 0.000 0.829 22 D CB -0.331 40.528 40.800 0.098 0.000 0.961 22 D HN 0.638 nan 8.370 nan 0.000 0.460 23 R N -0.057 120.497 120.500 0.091 0.000 2.105 23 R HA -0.202 4.167 4.340 0.047 0.000 0.239 23 R C 2.271 178.597 176.300 0.044 0.000 1.135 23 R CA 1.074 57.210 56.100 0.059 0.000 0.967 23 R CB -0.896 29.433 30.300 0.048 0.000 0.861 23 R HN 0.292 nan 8.270 nan 0.000 0.442 24 Y N -0.438 119.841 120.300 -0.034 0.000 2.242 24 Y HA -0.203 4.375 4.550 0.047 0.000 0.291 24 Y C 2.021 177.852 175.900 -0.114 0.000 1.137 24 Y CA 1.641 59.693 58.100 -0.080 0.000 1.181 24 Y CB -0.500 37.913 38.460 -0.078 0.000 0.989 24 Y HN 0.152 nan 8.280 nan 0.000 0.527 25 c N 0.736 119.307 118.600 -0.048 0.000 2.453 25 c HA -0.148 4.451 4.570 0.047 0.000 0.277 25 c C 2.495 176.461 174.090 -0.207 0.000 1.262 25 c CA 1.301 57.555 56.329 -0.125 0.000 1.718 25 c CB -1.267 41.289 42.510 0.076 0.000 2.031 25 c HN 0.617 nan 8.230 nan 0.000 0.480 26 N N 0.960 119.637 118.700 -0.039 0.000 2.149 26 N HA -0.088 4.681 4.740 0.047 0.000 0.188 26 N C 1.394 176.845 175.510 -0.099 0.000 1.019 26 N CA 1.109 54.169 53.050 0.017 0.000 0.857 26 N CB -0.406 38.116 38.487 0.059 0.000 0.997 26 N HN 0.286 nan 8.380 nan 0.000 0.426 27 L N 0.259 121.371 121.223 -0.185 0.000 2.049 27 L HA 0.106 4.475 4.340 0.047 0.000 0.203 27 L C 2.050 178.723 176.870 -0.329 0.000 1.074 27 L CA 1.203 55.909 54.840 -0.224 0.000 0.749 27 L CB -0.728 41.199 42.059 -0.220 0.000 0.907 27 L HN 0.082 nan 8.230 nan 0.000 0.439 28 M N -1.503 117.765 119.600 -0.554 0.000 2.175 28 M HA -0.149 4.359 4.480 0.047 0.000 0.264 28 M C 2.130 178.223 176.300 -0.344 0.000 1.063 28 M CA 1.383 56.285 55.300 -0.663 0.000 1.119 28 M CB -0.938 30.828 32.600 -1.390 0.000 1.377 28 M HN 0.189 nan 8.290 nan 0.000 0.415 29 M N -0.505 118.930 119.600 -0.276 0.000 2.213 29 M HA -0.198 4.310 4.480 0.047 0.000 0.263 29 M C 2.078 178.279 176.300 -0.166 0.000 1.062 29 M CA 1.557 56.730 55.300 -0.212 0.000 1.105 29 M CB -1.210 31.081 32.600 -0.515 0.000 1.385 29 M HN 0.424 nan 8.290 nan 0.000 0.417 30 Q N -0.035 119.669 119.800 -0.161 0.000 2.062 30 Q HA -0.131 4.237 4.340 0.047 0.000 0.196 30 Q C 2.231 178.149 176.000 -0.136 0.000 0.967 30 Q CA 1.106 56.836 55.803 -0.121 0.000 0.832 30 Q CB 0.044 28.724 28.738 -0.097 0.000 0.899 30 Q HN 0.383 nan 8.270 nan 0.000 0.442 31 R N -0.225 120.174 120.500 -0.169 0.000 2.096 31 R HA -0.070 4.298 4.340 0.047 0.000 0.235 31 R C 1.351 177.554 176.300 -0.161 0.000 1.127 31 R CA 1.082 57.080 56.100 -0.170 0.000 0.968 31 R CB 0.174 30.343 30.300 -0.219 0.000 0.861 31 R HN 0.078 nan 8.270 nan 0.000 0.440 32 R N 0.760 121.162 120.500 -0.162 0.000 2.335 32 R HA 0.056 4.425 4.340 0.047 0.000 0.223 32 R C 0.092 176.315 176.300 -0.128 0.000 0.940 32 R CA 0.110 56.128 56.100 -0.137 0.000 1.086 32 R CB 0.040 30.285 30.300 -0.093 0.000 1.073 32 R HN 0.096 nan 8.270 nan 0.000 0.504 33 K N -0.874 119.450 120.400 -0.126 0.000 3.192 33 K HA -0.147 4.201 4.320 0.047 0.000 0.278 33 K C 0.412 176.942 176.600 -0.116 0.000 1.164 33 K CA 0.765 56.978 56.287 -0.124 0.000 0.816 33 K CB -1.586 30.847 32.500 -0.111 0.000 1.256 33 K HN 0.167 nan 8.250 nan 0.000 0.497 34 M N -0.566 118.968 119.600 -0.110 0.000 2.419 34 M HA 0.049 4.557 4.480 0.047 0.000 0.252 34 M C 0.915 177.199 176.300 -0.026 0.000 1.143 34 M CA 0.892 56.144 55.300 -0.079 0.000 0.985 34 M CB 0.544 33.069 32.600 -0.125 0.000 1.489 34 M HN 0.296 nan 8.290 nan 0.000 0.484 35 T N -3.269 111.256 114.554 -0.049 0.000 3.337 35 T HA 0.202 4.580 4.350 0.047 0.000 0.299 35 T C 1.006 175.656 174.700 -0.084 0.000 0.998 35 T CA -0.311 61.785 62.100 -0.008 0.000 0.948 35 T CB 0.122 69.008 68.868 0.031 0.000 1.170 35 T HN 0.047 nan 8.240 nan 0.000 0.508 36 L N 0.966 122.071 121.223 -0.197 0.000 1.956 36 L HA 0.018 4.386 4.340 0.047 0.000 0.216 36 L C 1.780 178.374 176.870 -0.461 0.000 1.073 36 L CA 2.167 56.736 54.840 -0.452 0.000 0.762 36 L CB -0.675 40.902 42.059 -0.804 0.000 0.889 36 L HN 0.512 nan 8.230 nan 0.000 0.433 37 Y N -4.271 116.067 120.300 0.062 0.000 2.483 37 Y HA 0.288 4.866 4.550 0.047 0.000 0.258 37 Y C 1.098 177.090 175.900 0.153 0.000 1.083 37 Y CA -0.293 57.856 58.100 0.082 0.000 1.283 37 Y CB 0.121 38.621 38.460 0.067 0.000 1.178 37 Y HN 0.134 nan 8.280 nan 0.000 0.515 38 H N -1.190 117.968 119.070 0.147 0.000 3.012 38 H HA 0.360 4.944 4.556 0.047 0.000 0.367 38 H C -1.356 174.024 175.328 0.087 0.000 1.211 38 H CA -1.159 54.953 56.048 0.107 0.000 1.139 38 H CB 2.219 32.052 29.762 0.119 0.000 1.838 38 H HN -0.022 nan 8.280 nan 0.000 0.550 39 c N 3.817 122.287 118.600 -0.217 0.000 2.442 39 c HA 0.133 4.731 4.570 0.047 0.000 0.362 39 c C 0.778 174.932 174.090 0.107 0.000 1.242 39 c CA -0.432 55.879 56.329 -0.031 0.000 1.741 39 c CB -1.208 41.214 42.510 -0.147 0.000 2.378 39 c HN 0.536 nan 8.230 nan 0.000 0.549 40 K N 3.203 123.733 120.400 0.216 0.000 2.472 40 K HA -0.015 4.334 4.320 0.047 0.000 0.280 40 K C 1.516 178.278 176.600 0.271 0.000 1.028 40 K CA 0.082 56.498 56.287 0.216 0.000 1.045 40 K CB 0.384 32.954 32.500 0.116 0.000 0.902 40 K HN 0.731 nan 8.250 nan 0.000 0.478 41 R N 3.096 123.738 120.500 0.237 0.000 2.081 41 R HA -0.076 4.293 4.340 0.047 0.000 0.235 41 R C -0.212 176.312 176.300 0.374 0.000 1.131 41 R CA 1.262 57.508 56.100 0.243 0.000 0.960 41 R CB 0.089 30.507 30.300 0.197 0.000 0.856 41 R HN 0.574 nan 8.270 nan 0.000 0.436 42 F N -0.205 119.828 119.950 0.138 0.000 2.608 42 F HA 0.422 4.976 4.527 0.045 0.000 0.309 42 F C -1.464 174.351 175.800 0.024 0.000 1.103 42 F CA -1.092 56.973 58.000 0.108 0.000 0.954 42 F CB 1.823 40.877 39.000 0.090 0.000 1.267 42 F HN -0.105 nan 8.300 nan 0.000 0.444 43 N N 1.557 119.809 118.700 -0.746 0.000 2.405 43 N HA 0.597 5.366 4.740 0.047 0.000 0.274 43 N C -1.931 173.002 175.510 -0.961 0.000 1.170 43 N CA -0.355 52.256 53.050 -0.731 0.000 0.848 43 N CB 2.435 40.535 38.487 -0.645 0.000 1.629 43 N HN 0.514 nan 8.380 nan 0.000 0.481 44 T N 1.768 115.785 114.554 -0.896 0.000 2.856 44 T HA 0.547 4.926 4.350 0.047 0.000 0.283 44 T C -1.161 173.049 174.700 -0.817 0.000 1.008 44 T CA -0.209 61.436 62.100 -0.759 0.000 0.997 44 T CB 0.409 68.829 68.868 -0.747 0.000 0.992 44 T HN 0.235 nan 8.240 nan 0.000 0.454 45 F N 1.847 121.586 119.950 -0.351 0.000 2.458 45 F HA 0.592 5.146 4.527 0.045 0.000 0.336 45 F C 0.122 175.623 175.800 -0.498 0.000 1.114 45 F CA -1.172 56.629 58.000 -0.332 0.000 0.987 45 F CB 1.065 40.003 39.000 -0.105 0.000 1.130 45 F HN 0.344 nan 8.300 nan 0.000 0.458 46 I N 3.991 124.441 120.570 -0.200 0.000 2.336 46 I HA 0.226 4.424 4.170 0.047 0.000 0.292 46 I C -0.323 175.678 176.117 -0.194 0.000 0.991 46 I CA -0.621 60.553 61.300 -0.209 0.000 1.227 46 I CB 0.876 38.858 38.000 -0.031 0.000 1.366 46 I HN 0.458 nan 8.210 nan 0.000 0.466 47 H N 6.169 125.280 119.070 0.069 0.000 2.565 47 H HA 0.455 5.040 4.556 0.049 0.000 0.231 47 H C -0.547 174.797 175.328 0.025 0.000 1.692 47 H CA -0.215 55.843 56.048 0.017 0.000 1.269 47 H CB -0.105 29.624 29.762 -0.055 0.000 1.615 47 H HN 0.534 nan 8.280 nan 0.000 0.554 48 E N 0.703 120.978 120.200 0.125 0.000 2.429 48 E HA 0.183 4.561 4.350 0.047 0.000 0.276 48 E C -0.611 176.057 176.600 0.113 0.000 0.953 48 E CA -0.883 55.583 56.400 0.111 0.000 0.787 48 E CB 2.122 31.888 29.700 0.111 0.000 1.307 48 E HN 0.255 nan 8.360 nan 0.000 0.458 49 D N 1.175 121.645 120.400 0.117 0.000 2.414 49 D HA 0.103 4.771 4.640 0.047 0.000 0.242 49 D C 1.523 177.904 176.300 0.136 0.000 1.129 49 D CA 0.102 54.181 54.000 0.132 0.000 0.885 49 D CB 1.060 41.955 40.800 0.160 0.000 1.198 49 D HN 0.400 nan 8.370 nan 0.000 0.437 50 I N 0.634 121.259 120.570 0.091 0.000 2.315 50 I HA -0.266 3.933 4.170 0.047 0.000 0.251 50 I C 1.717 177.809 176.117 -0.040 0.000 1.125 50 I CA 1.291 62.594 61.300 0.006 0.000 1.392 50 I CB -0.021 37.909 38.000 -0.117 0.000 1.065 50 I HN 0.531 nan 8.210 nan 0.000 0.424 51 W N 0.403 121.763 121.300 0.100 0.000 2.658 51 W HA -0.043 4.631 4.660 0.022 0.000 0.263 51 W C 2.379 178.936 176.519 0.062 0.000 1.274 51 W CA 0.028 57.418 57.345 0.074 0.000 1.343 51 W CB -0.213 29.280 29.460 0.054 0.000 1.106 51 W HN 0.077 nan 8.180 nan 0.000 0.615 52 N N 0.474 119.334 118.700 0.265 0.000 2.216 52 N HA -0.089 4.679 4.740 0.047 0.000 0.183 52 N C 1.490 177.091 175.510 0.151 0.000 1.017 52 N CA 1.328 54.488 53.050 0.183 0.000 0.861 52 N CB -0.394 38.182 38.487 0.148 0.000 0.986 52 N HN 0.206 nan 8.380 nan 0.000 0.428 53 I N 0.630 121.290 120.570 0.151 0.000 2.406 53 I HA -0.080 4.119 4.170 0.047 0.000 0.249 53 I C 2.131 178.302 176.117 0.090 0.000 1.122 53 I CA 0.600 61.988 61.300 0.147 0.000 1.431 53 I CB -0.055 38.076 38.000 0.217 0.000 1.087 53 I HN -0.034 nan 8.210 nan 0.000 0.424 54 R N 0.073 120.610 120.500 0.061 0.000 2.189 54 R HA -0.083 4.286 4.340 0.047 0.000 0.223 54 R C 2.381 178.694 176.300 0.021 0.000 1.092 54 R CA 1.208 57.295 56.100 -0.022 0.000 0.989 54 R CB -0.294 29.944 30.300 -0.102 0.000 0.876 54 R HN 0.242 nan 8.270 nan 0.000 0.457 55 S N 0.697 116.456 115.700 0.098 0.000 2.481 55 S HA 0.020 4.519 4.470 0.047 0.000 0.231 55 S C 1.770 176.378 174.600 0.015 0.000 0.996 55 S CA 0.403 58.650 58.200 0.079 0.000 0.942 55 S CB -0.008 63.264 63.200 0.120 0.000 0.768 55 S HN 0.211 nan 8.310 nan 0.000 0.520 56 I N 0.775 121.350 120.570 0.008 0.000 2.546 56 I HA -0.135 4.063 4.170 0.047 0.000 0.255 56 I C 2.130 178.167 176.117 -0.134 0.000 1.163 56 I CA 0.458 61.755 61.300 -0.004 0.000 1.457 56 I CB -0.377 37.650 38.000 0.046 0.000 1.092 56 I HN 0.392 nan 8.210 nan 0.000 0.434 57 c N 0.071 118.528 118.600 -0.238 0.000 2.419 57 c HA -0.110 4.488 4.570 0.047 0.000 0.283 57 c C 2.762 176.502 174.090 -0.583 0.000 1.373 57 c CA 0.948 56.947 56.329 -0.550 0.000 1.781 57 c CB -1.075 41.228 42.510 -0.346 0.000 1.886 57 c HN 0.438 nan 8.230 nan 0.000 0.520 58 S N 0.191 115.740 115.700 -0.251 0.000 2.593 58 S HA -0.003 4.496 4.470 0.047 0.000 0.217 58 S C 0.967 175.535 174.600 -0.053 0.000 0.966 58 S CA 0.296 58.414 58.200 -0.135 0.000 0.914 58 S CB -0.240 62.927 63.200 -0.056 0.000 0.776 58 S HN 0.860 nan 8.310 nan 0.000 0.523 59 T N 0.765 115.306 114.554 -0.021 0.000 2.788 59 T HA 0.269 4.648 4.350 0.047 0.000 0.287 59 T C 0.450 175.262 174.700 0.187 0.000 1.007 59 T CA -0.548 61.602 62.100 0.084 0.000 1.005 59 T CB 0.201 69.130 68.868 0.102 0.000 1.012 59 T HN 0.005 nan 8.240 nan 0.000 0.530 60 T N 2.364 116.990 114.554 0.120 0.000 2.939 60 T HA 0.042 4.420 4.350 0.047 0.000 0.319 60 T C 0.559 175.318 174.700 0.098 0.000 1.082 60 T CA 0.083 62.240 62.100 0.096 0.000 1.133 60 T CB -0.324 68.570 68.868 0.043 0.000 1.019 60 T HN 0.612 nan 8.240 nan 0.000 0.548 61 N N 1.223 119.936 118.700 0.022 0.000 2.530 61 N HA 0.493 5.262 4.740 0.047 0.000 0.273 61 N C -0.041 175.381 175.510 -0.147 0.000 1.173 61 N CA -0.383 52.575 53.050 -0.154 0.000 0.967 61 N CB 0.413 38.845 38.487 -0.091 0.000 1.109 61 N HN 0.593 nan 8.380 nan 0.000 0.453 62 I N -2.014 118.422 120.570 -0.223 0.000 3.174 62 I HA 0.397 4.596 4.170 0.047 0.000 0.313 62 I C -0.679 175.356 176.117 -0.136 0.000 1.155 62 I CA -1.163 60.056 61.300 -0.136 0.000 0.977 62 I CB 1.891 39.829 38.000 -0.103 0.000 1.248 62 I HN 0.358 nan 8.210 nan 0.000 0.453 63 Q N 1.643 121.390 119.800 -0.089 0.000 2.332 63 Q HA 0.330 4.698 4.340 0.047 0.000 0.263 63 Q C -0.935 175.023 176.000 -0.070 0.000 0.979 63 Q CA -0.489 55.270 55.803 -0.074 0.000 0.885 63 Q CB 0.990 29.698 28.738 -0.050 0.000 1.218 63 Q HN 0.812 nan 8.270 nan 0.000 0.405 64 c N 3.109 121.671 118.600 -0.063 0.000 2.403 64 c HA 0.175 4.773 4.570 0.047 0.000 0.361 64 c C 1.576 175.648 174.090 -0.030 0.000 1.274 64 c CA -0.591 55.712 56.329 -0.043 0.000 2.433 64 c CB 0.446 42.934 42.510 -0.037 0.000 2.323 64 c HN 0.930 nan 8.230 nan 0.000 0.614 65 K N 1.257 121.649 120.400 -0.013 0.000 2.362 65 K HA -0.118 4.231 4.320 0.047 0.000 0.200 65 K C 1.159 177.751 176.600 -0.014 0.000 1.046 65 K CA 1.343 57.626 56.287 -0.008 0.000 0.952 65 K CB -0.137 32.371 32.500 0.014 0.000 0.753 65 K HN 0.708 nan 8.250 nan 0.000 0.466 66 N N -0.671 118.014 118.700 -0.026 0.000 2.270 66 N HA 0.024 4.793 4.740 0.047 0.000 0.198 66 N C 0.980 176.470 175.510 -0.033 0.000 1.117 66 N CA 0.822 53.852 53.050 -0.034 0.000 0.845 66 N CB 0.815 39.270 38.487 -0.054 0.000 0.980 66 N HN 0.189 nan 8.380 nan 0.000 0.486 67 G N -0.106 108.675 108.800 -0.032 0.000 2.284 67 G HA2 -0.297 3.692 3.960 0.047 0.000 0.230 67 G HA3 -0.297 3.692 3.960 0.047 0.000 0.230 67 G C -0.004 174.874 174.900 -0.036 0.000 1.021 67 G CA 0.090 45.171 45.100 -0.031 0.000 0.619 67 G HN 0.454 nan 8.290 nan 0.000 0.510 68 K N 0.222 120.597 120.400 -0.042 0.000 2.286 68 K HA 0.475 4.824 4.320 0.047 0.000 0.256 68 K C 0.926 177.493 176.600 -0.055 0.000 0.999 68 K CA 0.199 56.460 56.287 -0.044 0.000 0.908 68 K CB 0.195 32.668 32.500 -0.045 0.000 0.981 68 K HN 0.102 nan 8.250 nan 0.000 0.500 69 M N 2.765 122.331 119.600 -0.057 0.000 2.771 69 M HA 0.033 4.542 4.480 0.047 0.000 0.341 69 M C 0.002 176.237 176.300 -0.108 0.000 1.226 69 M CA 0.043 55.295 55.300 -0.080 0.000 0.955 69 M CB -0.450 32.114 32.600 -0.060 0.000 1.318 69 M HN 0.495 nan 8.290 nan 0.000 0.514 70 N N -0.275 118.368 118.700 -0.095 0.000 2.453 70 N HA 0.107 4.875 4.740 0.047 0.000 0.270 70 N C -0.468 174.952 175.510 -0.151 0.000 1.195 70 N CA -0.214 52.792 53.050 -0.072 0.000 0.902 70 N CB -0.210 38.283 38.487 0.009 0.000 1.186 70 N HN 0.109 nan 8.380 nan 0.000 0.510 71 c N 0.456 118.850 118.600 -0.344 0.000 2.486 71 c HA 0.607 5.206 4.570 0.047 0.000 0.348 71 c C -0.255 173.380 174.090 -0.759 0.000 1.203 71 c CA -0.404 55.735 56.329 -0.318 0.000 1.911 71 c CB 1.010 43.429 42.510 -0.153 0.000 2.340 71 c HN 0.545 nan 8.230 nan 0.000 0.511 72 H N 0.264 119.311 119.070 -0.038 0.000 3.016 72 H HA 0.477 5.057 4.556 0.040 0.000 0.362 72 H C -1.294 174.014 175.328 -0.033 0.000 1.233 72 H CA -0.445 55.586 56.048 -0.029 0.000 1.124 72 H CB 1.890 31.637 29.762 -0.025 0.000 1.850 72 H HN 0.764 nan 8.280 nan 0.000 0.549 73 E N 0.215 120.466 120.200 0.086 0.000 2.336 73 E HA 0.751 5.129 4.350 0.047 0.000 0.267 73 E C -0.544 176.092 176.600 0.060 0.000 0.906 73 E CA -1.314 55.111 56.400 0.042 0.000 0.781 73 E CB 2.785 32.490 29.700 0.010 0.000 1.261 73 E HN 0.770 nan 8.360 nan 0.000 0.436 74 G N -0.057 108.775 108.800 0.053 0.000 2.703 74 G HA2 0.451 4.439 3.960 0.047 0.000 0.294 74 G HA3 0.451 4.439 3.960 0.047 0.000 0.294 74 G C -1.446 173.492 174.900 0.062 0.000 1.451 74 G CA -0.869 44.268 45.100 0.062 0.000 0.869 74 G HN 0.407 nan 8.290 nan 0.000 0.516 75 V N 1.304 121.254 119.914 0.059 0.000 2.364 75 V HA 0.640 4.789 4.120 0.047 0.000 0.272 75 V C 0.532 176.667 176.094 0.068 0.000 1.036 75 V CA -0.504 61.832 62.300 0.060 0.000 0.880 75 V CB 0.453 32.305 31.823 0.049 0.000 0.991 75 V HN 1.096 nan 8.190 nan 0.000 0.460 76 V N 2.002 121.963 119.914 0.078 0.000 3.130 76 V HA 0.644 4.793 4.120 0.047 0.000 0.310 76 V C -0.432 175.708 176.094 0.076 0.000 1.158 76 V CA -1.352 60.996 62.300 0.081 0.000 1.029 76 V CB 2.152 34.032 31.823 0.095 0.000 1.057 76 V HN 0.672 nan 8.190 nan 0.000 0.436 77 K N 1.696 122.143 120.400 0.078 0.000 2.379 77 K HA 0.601 4.949 4.320 0.047 0.000 0.284 77 K C -0.330 176.309 176.600 0.065 0.000 1.044 77 K CA -0.009 56.334 56.287 0.094 0.000 0.974 77 K CB 1.396 33.970 32.500 0.123 0.000 0.962 77 K HN 1.005 nan 8.250 nan 0.000 0.474 78 V N -0.579 119.373 119.914 0.064 0.000 3.182 78 V HA 0.610 4.758 4.120 0.047 0.000 0.308 78 V C -0.760 175.369 176.094 0.059 0.000 1.240 78 V CA -0.722 61.548 62.300 -0.050 0.000 1.063 78 V CB 2.351 34.168 31.823 -0.010 0.000 1.076 78 V HN 0.628 nan 8.190 nan 0.000 0.446 79 T N 1.802 116.383 114.554 0.046 0.000 2.949 79 T HA 0.482 4.860 4.350 0.047 0.000 0.300 79 T C -1.438 173.319 174.700 0.095 0.000 0.988 79 T CA -0.254 61.950 62.100 0.175 0.000 0.993 79 T CB 0.999 70.084 68.868 0.361 0.000 0.984 79 T HN 0.861 nan 8.240 nan 0.000 0.442 80 D N 2.090 122.525 120.400 0.058 0.000 2.232 80 D HA 0.385 5.054 4.640 0.047 0.000 0.242 80 D C -0.432 175.847 176.300 -0.035 0.000 1.093 80 D CA -0.180 53.765 54.000 -0.092 0.000 0.845 80 D CB 1.274 42.155 40.800 0.135 0.000 1.124 80 D HN 0.483 nan 8.370 nan 0.000 0.467 81 c N 3.008 121.473 118.600 -0.225 0.000 2.322 81 c HA 0.485 5.083 4.570 0.047 0.000 0.324 81 c C 0.429 174.608 174.090 0.148 0.000 1.284 81 c CA -0.911 55.422 56.329 0.007 0.000 1.606 81 c CB 0.859 43.307 42.510 -0.104 0.000 2.251 81 c HN 0.424 nan 8.230 nan 0.000 0.502 82 R N 2.520 123.273 120.500 0.422 0.000 2.393 82 R HA 0.266 4.635 4.340 0.047 0.000 0.315 82 R C -0.841 175.624 176.300 0.276 0.000 0.952 82 R CA -0.255 56.135 56.100 0.482 0.000 0.842 82 R CB 1.140 31.689 30.300 0.414 0.000 1.163 82 R HN 0.880 nan 8.270 nan 0.000 0.450 83 D N 2.235 122.687 120.400 0.088 0.000 2.488 83 D HA -0.073 4.596 4.640 0.047 0.000 0.238 83 D C 1.127 177.306 176.300 -0.202 0.000 1.138 83 D CA 0.515 54.268 54.000 -0.411 0.000 0.873 83 D CB 1.462 42.078 40.800 -0.306 0.000 1.183 83 D HN 0.632 nan 8.370 nan 0.000 0.458 84 T N 0.723 115.128 114.554 -0.249 0.000 3.054 84 T HA 0.216 4.595 4.350 0.047 0.000 0.259 84 T C 1.629 176.269 174.700 -0.100 0.000 1.092 84 T CA 0.647 62.678 62.100 -0.115 0.000 1.121 84 T CB -0.165 68.651 68.868 -0.086 0.000 0.912 84 T HN 0.746 nan 8.240 nan 0.000 0.489 85 G N 1.103 109.820 108.800 -0.138 0.000 2.179 85 G HA2 -0.360 3.628 3.960 0.047 0.000 0.260 85 G HA3 -0.360 3.628 3.960 0.047 0.000 0.260 85 G C 1.262 176.114 174.900 -0.079 0.000 0.977 85 G CA 1.023 46.065 45.100 -0.098 0.000 0.641 85 G HN 1.000 nan 8.290 nan 0.000 0.533 86 S N -0.302 115.349 115.700 -0.081 0.000 2.356 86 S HA 0.266 4.764 4.470 0.047 0.000 0.223 86 S C 1.359 175.923 174.600 -0.059 0.000 1.032 86 S CA 1.699 59.864 58.200 -0.059 0.000 1.005 86 S CB -0.270 62.899 63.200 -0.053 0.000 0.867 86 S HN 2.005 nan 8.310 nan 0.000 0.449 87 S N 0.537 116.189 115.700 -0.080 0.000 2.704 87 S HA 0.732 5.230 4.470 0.047 0.000 0.296 87 S C -0.853 173.691 174.600 -0.094 0.000 1.138 87 S CA -1.358 56.800 58.200 -0.071 0.000 0.875 87 S CB 1.754 64.922 63.200 -0.053 0.000 1.151 87 S HN 0.480 nan 8.310 nan 0.000 0.500 88 R N 0.141 120.597 120.500 -0.073 0.000 2.720 88 R HA 0.778 5.146 4.340 0.047 0.000 0.272 88 R C 0.001 176.266 176.300 -0.059 0.000 0.991 88 R CA -0.893 55.157 56.100 -0.085 0.000 1.010 88 R CB 0.895 31.163 30.300 -0.053 0.000 1.141 88 R HN 0.852 nan 8.270 nan 0.000 0.494 89 A N 2.477 125.262 122.820 -0.059 0.000 2.586 89 A HA 0.063 4.412 4.320 0.047 0.000 0.231 89 A C -1.319 176.260 177.584 -0.008 0.000 1.055 89 A CA -0.659 51.365 52.037 -0.021 0.000 0.756 89 A CB -0.327 18.675 19.000 0.004 0.000 0.988 89 A HN 0.685 nan 8.150 nan 0.000 0.509 90 P HA 0.043 nan 4.420 nan 0.000 0.255 90 P C -0.311 176.983 177.300 -0.011 0.000 1.248 90 P CA 0.213 63.302 63.100 -0.019 0.000 0.807 90 P CB 0.123 31.806 31.700 -0.028 0.000 1.150 91 N N 0.377 119.070 118.700 -0.013 0.000 3.209 91 N HA 0.092 4.860 4.740 0.047 0.000 0.309 91 N C -0.285 175.215 175.510 -0.017 0.000 1.384 91 N CA -0.182 52.862 53.050 -0.010 0.000 1.173 91 N CB -0.652 37.826 38.487 -0.015 0.000 1.460 91 N HN 0.110 nan 8.380 nan 0.000 0.534 92 c N 1.189 119.793 118.600 0.008 0.000 2.585 92 c HA 0.323 4.922 4.570 0.047 0.000 0.406 92 c C 0.958 175.041 174.090 -0.012 0.000 1.312 92 c CA -0.784 55.529 56.329 -0.026 0.000 1.924 92 c CB -0.123 42.448 42.510 0.101 0.000 2.578 92 c HN 0.309 nan 8.230 nan 0.000 0.580 93 R N 2.365 122.756 120.500 -0.182 0.000 2.494 93 R HA 0.584 4.952 4.340 0.047 0.000 0.305 93 R C -1.537 174.580 176.300 -0.304 0.000 0.959 93 R CA -0.424 55.614 56.100 -0.103 0.000 0.864 93 R CB 1.406 31.666 30.300 -0.067 0.000 1.159 93 R HN 0.666 nan 8.270 nan 0.000 0.446 94 Y N 0.492 120.802 120.300 0.017 0.000 2.598 94 Y HA 0.493 5.072 4.550 0.049 0.000 0.340 94 Y C 0.189 176.120 175.900 0.051 0.000 1.038 94 Y CA -1.125 56.998 58.100 0.038 0.000 1.100 94 Y CB 1.655 40.139 38.460 0.040 0.000 1.281 94 Y HN 0.397 nan 8.280 nan 0.000 0.488 95 R N 1.143 121.777 120.500 0.222 0.000 2.637 95 R HA 0.881 5.249 4.340 0.047 0.000 0.291 95 R C -1.601 174.818 176.300 0.199 0.000 0.963 95 R CA -0.523 55.676 56.100 0.164 0.000 0.901 95 R CB 1.319 31.692 30.300 0.122 0.000 1.160 95 R HN 0.790 nan 8.270 nan 0.000 0.457 96 A N 4.535 127.454 122.820 0.165 0.000 2.356 96 A HA 0.768 5.116 4.320 0.047 0.000 0.323 96 A C -0.998 176.668 177.584 0.137 0.000 1.119 96 A CA -0.799 51.337 52.037 0.166 0.000 0.790 96 A CB 0.970 20.075 19.000 0.174 0.000 1.273 96 A HN 0.671 nan 8.150 nan 0.000 0.452 97 I N 0.980 121.633 120.570 0.140 0.000 2.534 97 I HA 0.540 4.738 4.170 0.047 0.000 0.288 97 I C 0.141 176.322 176.117 0.107 0.000 1.077 97 I CA -0.499 60.872 61.300 0.118 0.000 1.051 97 I CB 2.049 40.132 38.000 0.138 0.000 1.234 97 I HN 0.753 nan 8.210 nan 0.000 0.425 98 A N 4.670 127.538 122.820 0.080 0.000 2.325 98 A HA 0.954 5.303 4.320 0.047 0.000 0.333 98 A C -0.285 177.340 177.584 0.067 0.000 1.155 98 A CA -0.290 51.789 52.037 0.070 0.000 0.814 98 A CB 1.376 20.396 19.000 0.032 0.000 1.206 98 A HN 0.827 nan 8.150 nan 0.000 0.482 99 S N -0.127 115.617 115.700 0.073 0.000 2.643 99 S HA 0.625 5.124 4.470 0.047 0.000 0.266 99 S C -0.882 173.760 174.600 0.070 0.000 1.130 99 S CA -0.609 57.631 58.200 0.066 0.000 0.817 99 S CB 1.070 64.314 63.200 0.073 0.000 1.107 99 S HN 0.809 nan 8.310 nan 0.000 0.471 100 T N 1.955 116.546 114.554 0.061 0.000 2.809 100 T HA 0.736 5.115 4.350 0.047 0.000 0.296 100 T C -0.255 174.482 174.700 0.061 0.000 1.015 100 T CA -0.658 61.479 62.100 0.061 0.000 0.954 100 T CB 0.391 69.289 68.868 0.050 0.000 0.950 100 T HN 0.811 nan 8.240 nan 0.000 0.450 101 R N 1.728 122.271 120.500 0.071 0.000 2.817 101 R HA 0.622 4.990 4.340 0.047 0.000 0.268 101 R C -0.774 175.569 176.300 0.072 0.000 1.027 101 R CA -1.312 54.831 56.100 0.070 0.000 0.928 101 R CB 1.554 31.904 30.300 0.083 0.000 1.228 101 R HN 0.376 nan 8.270 nan 0.000 0.469 102 R N 1.488 122.024 120.500 0.059 0.000 2.401 102 R HA 0.285 4.654 4.340 0.047 0.000 0.299 102 R C -0.354 175.974 176.300 0.047 0.000 1.064 102 R CA -0.310 55.818 56.100 0.047 0.000 1.000 102 R CB 0.719 31.037 30.300 0.030 0.000 0.973 102 R HN 0.544 nan 8.270 nan 0.000 0.438 103 V N 1.447 121.383 119.914 0.038 0.000 3.074 103 V HA 0.746 4.894 4.120 0.047 0.000 0.314 103 V C -0.947 175.089 176.094 -0.096 0.000 1.117 103 V CA -0.873 61.419 62.300 -0.013 0.000 1.014 103 V CB 2.266 34.163 31.823 0.123 0.000 1.057 103 V HN 0.469 nan 8.190 nan 0.000 0.438 104 V N 3.675 123.422 119.914 -0.278 0.000 2.531 104 V HA 0.666 4.814 4.120 0.047 0.000 0.301 104 V C -0.353 175.541 176.094 -0.334 0.000 1.034 104 V CA -0.205 61.957 62.300 -0.231 0.000 0.865 104 V CB 1.378 33.089 31.823 -0.186 0.000 0.995 104 V HN 1.041 nan 8.190 nan 0.000 0.424 105 I N 1.811 122.304 120.570 -0.129 0.000 2.828 105 I HA 1.024 5.223 4.170 0.047 0.000 0.302 105 I C -0.115 176.016 176.117 0.023 0.000 1.101 105 I CA -0.976 60.283 61.300 -0.069 0.000 1.031 105 I CB 2.322 40.338 38.000 0.028 0.000 1.231 105 I HN 0.571 nan 8.210 nan 0.000 0.427 106 A N 3.525 126.378 122.820 0.055 0.000 2.292 106 A HA 0.745 5.094 4.320 0.047 0.000 0.319 106 A C -0.637 176.959 177.584 0.020 0.000 1.206 106 A CA -0.422 51.669 52.037 0.089 0.000 0.835 106 A CB 0.566 19.658 19.000 0.154 0.000 1.164 106 A HN 0.857 nan 8.150 nan 0.000 0.505 107 c N 1.703 120.342 118.600 0.065 0.000 2.456 107 c HA 0.797 5.395 4.570 0.047 0.000 0.325 107 c C 0.322 174.399 174.090 -0.022 0.000 1.217 107 c CA -0.405 55.899 56.329 -0.041 0.000 1.687 107 c CB 0.763 43.213 42.510 -0.101 0.000 2.270 107 c HN 0.973 nan 8.230 nan 0.000 0.499 108 E N 0.137 120.295 120.200 -0.071 0.000 2.429 108 E HA 0.619 4.998 4.350 0.047 0.000 0.276 108 E C -0.163 176.394 176.600 -0.071 0.000 0.953 108 E CA -0.082 56.290 56.400 -0.047 0.000 0.787 108 E CB 2.323 32.006 29.700 -0.028 0.000 1.307 108 E HN 1.208 nan 8.360 nan 0.000 0.458 109 G N 1.725 110.498 108.800 -0.046 0.000 2.757 109 G HA2 -0.179 3.810 3.960 0.047 0.000 0.638 109 G HA3 -0.179 3.810 3.960 0.047 0.000 0.638 109 G C -1.028 173.843 174.900 -0.048 0.000 1.344 109 G CA -0.388 44.684 45.100 -0.047 0.000 0.855 109 G HN 0.490 nan 8.290 nan 0.000 0.537 110 N N 0.998 119.676 118.700 -0.038 0.000 2.558 110 N HA 0.566 5.334 4.740 0.047 0.000 0.285 110 N C -1.545 173.951 175.510 -0.023 0.000 1.112 110 N CA -0.973 52.059 53.050 -0.029 0.000 0.857 110 N CB 1.244 39.722 38.487 -0.016 0.000 1.376 110 N HN 0.749 nan 8.380 nan 0.000 0.526 111 P HA 0.205 nan 4.420 nan 0.000 0.272 111 P C -0.626 176.623 177.300 -0.086 0.000 1.240 111 P CA -0.230 62.847 63.100 -0.039 0.000 0.791 111 P CB 0.994 32.686 31.700 -0.013 0.000 0.978 112 Q N -0.059 119.682 119.800 -0.099 0.000 2.314 112 Q HA 0.396 4.764 4.340 0.047 0.000 0.258 112 Q C -0.046 175.801 176.000 -0.255 0.000 0.954 112 Q CA -0.513 55.198 55.803 -0.153 0.000 0.890 112 Q CB 1.381 30.035 28.738 -0.140 0.000 1.210 112 Q HN 0.410 nan 8.270 nan 0.000 0.410 113 V N -0.753 118.958 119.914 -0.339 0.000 3.007 113 V HA 0.596 4.744 4.120 0.047 0.000 0.311 113 V C -2.812 173.003 176.094 -0.466 0.000 1.120 113 V CA -3.147 58.793 62.300 -0.601 0.000 0.980 113 V CB 1.740 32.941 31.823 -1.036 0.000 1.033 113 V HN 0.565 nan 8.190 nan 0.000 0.429 114 P HA 0.287 nan 4.420 nan 0.000 0.271 114 P C 0.507 177.513 177.300 -0.491 0.000 1.226 114 P CA 0.162 62.906 63.100 -0.592 0.000 0.765 114 P CB 1.167 32.265 31.700 -1.003 0.000 0.835 115 V N 0.007 119.757 119.914 -0.274 0.000 3.502 115 V HA 0.383 4.532 4.120 0.047 0.000 0.288 115 V C 0.096 176.308 176.094 0.197 0.000 1.461 115 V CA 0.302 62.602 62.300 -0.000 0.000 1.029 115 V CB -0.889 30.958 31.823 0.040 0.000 0.843 115 V HN 0.587 nan 8.190 nan 0.000 0.438 116 H N -0.370 118.721 119.070 0.035 0.000 3.085 116 H HA 0.549 5.133 4.556 0.047 0.000 0.356 116 H C -2.047 173.447 175.328 0.277 0.000 1.178 116 H CA -0.785 55.400 56.048 0.228 0.000 1.214 116 H CB 1.880 31.712 29.762 0.117 0.000 1.881 116 H HN 0.109 nan 8.280 nan 0.000 0.538 117 F N 4.740 124.378 119.950 -0.520 0.000 2.350 117 F HA 0.242 4.795 4.527 0.043 0.000 0.365 117 F C 0.519 175.863 175.800 -0.760 0.000 1.122 117 F CA -0.339 57.371 58.000 -0.483 0.000 1.139 117 F CB 0.767 39.278 39.000 -0.815 0.000 1.220 117 F HN 0.771 nan 8.300 nan 0.000 0.499 118 D N 2.931 122.887 120.400 -0.740 0.000 2.106 118 D HA 0.223 4.891 4.640 0.047 0.000 0.203 118 D C 0.782 176.874 176.300 -0.348 0.000 0.977 118 D CA 1.507 55.324 54.000 -0.305 0.000 0.844 118 D CB 0.152 40.905 40.800 -0.078 0.000 1.002 118 D HN 0.656 nan 8.370 nan 0.000 0.461 119 G N 0.000 108.430 108.800 -0.616 0.000 5.446 119 G HA2 0.000 3.988 3.960 0.047 0.000 0.244 119 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 119 G CA 0.000 44.895 45.100 -0.341 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925