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_B 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 0.000 176.340 176.300 0.067 0.000 1.140 0 M CA 0.000 55.330 55.300 0.050 0.000 0.988 0 M CB 0.000 32.625 32.600 0.042 0.000 1.302 1 Q N 2.126 121.960 119.800 0.056 0.000 2.224 1 Q HA -0.023 4.320 4.340 0.005 0.000 0.203 1 Q C 1.297 177.355 176.000 0.096 0.000 0.970 1 Q CA 2.043 57.886 55.803 0.066 0.000 0.865 1 Q CB -0.074 28.681 28.738 0.029 0.000 0.922 1 Q HN 0.484 nan 8.270 nan 0.000 0.445 2 D N -0.032 120.418 120.400 0.083 0.000 2.084 2 D HA -0.051 4.593 4.640 0.005 0.000 0.199 2 D C 2.023 178.424 176.300 0.168 0.000 0.981 2 D CA 1.485 55.550 54.000 0.109 0.000 0.841 2 D CB -0.590 40.251 40.800 0.068 0.000 0.997 2 D HN 0.320 nan 8.370 nan 0.000 0.454 3 G N 0.346 109.219 108.800 0.122 0.000 2.462 3 G HA2 -0.247 3.716 3.960 0.005 0.000 0.220 3 G HA3 -0.247 3.716 3.960 0.005 0.000 0.220 3 G C 1.630 176.612 174.900 0.136 0.000 1.121 3 G CA 0.468 45.638 45.100 0.116 0.000 0.758 3 G HN 0.218 nan 8.290 nan 0.000 0.559 4 M N -1.167 118.526 119.600 0.156 0.000 2.319 4 M HA 0.080 4.564 4.480 0.005 0.000 0.265 4 M C 2.215 178.663 176.300 0.247 0.000 1.068 4 M CA 0.667 56.076 55.300 0.182 0.000 1.118 4 M CB -0.101 32.602 32.600 0.172 0.000 1.395 4 M HN 0.351 nan 8.290 nan 0.000 0.435 5 Y N 1.143 121.519 120.300 0.127 0.000 2.133 5 Y HA -0.270 4.283 4.550 0.004 0.000 0.287 5 Y C 2.317 178.329 175.900 0.186 0.000 1.134 5 Y CA 1.896 60.084 58.100 0.148 0.000 1.133 5 Y CB -0.383 38.128 38.460 0.086 0.000 0.987 5 Y HN 0.123 nan 8.280 nan 0.000 0.502 6 Q N 0.281 120.128 119.800 0.078 0.000 2.135 6 Q HA -0.205 4.138 4.340 0.005 0.000 0.204 6 Q C 2.465 178.446 176.000 -0.033 0.000 0.981 6 Q CA 2.030 57.819 55.803 -0.022 0.000 0.856 6 Q CB -0.339 28.436 28.738 0.060 0.000 0.902 6 Q HN 0.484 nan 8.270 nan 0.000 0.425 7 R N -0.903 119.620 120.500 0.038 0.000 2.075 7 R HA -0.146 4.198 4.340 0.005 0.000 0.232 7 R C 1.998 178.300 176.300 0.004 0.000 1.126 7 R CA 1.276 57.391 56.100 0.024 0.000 0.963 7 R CB -0.423 29.925 30.300 0.080 0.000 0.858 7 R HN 0.339 nan 8.270 nan 0.000 0.435 8 F N 1.401 121.322 119.950 -0.048 0.000 2.171 8 F HA -0.132 4.397 4.527 0.003 0.000 0.300 8 F C 1.761 177.503 175.800 -0.097 0.000 1.090 8 F CA 1.400 59.398 58.000 -0.003 0.000 1.293 8 F CB -0.081 38.953 39.000 0.056 0.000 1.013 8 F HN -0.014 nan 8.300 nan 0.000 0.486 9 L N 0.517 121.685 121.223 -0.091 0.000 2.027 9 L HA -0.211 4.133 4.340 0.005 0.000 0.206 9 L C 2.734 179.498 176.870 -0.177 0.000 1.074 9 L CA 1.838 56.587 54.840 -0.150 0.000 0.745 9 L CB -0.897 41.050 42.059 -0.186 0.000 0.898 9 L HN 0.143 nan 8.230 nan 0.000 0.433 10 R N 0.404 120.802 120.500 -0.169 0.000 2.120 10 R HA -0.192 4.151 4.340 0.005 0.000 0.234 10 R C 1.899 178.064 176.300 -0.226 0.000 1.123 10 R CA 1.620 57.624 56.100 -0.161 0.000 0.975 10 R CB -0.416 29.808 30.300 -0.127 0.000 0.866 10 R HN 0.493 nan 8.270 nan 0.000 0.446 11 Q N -0.614 118.934 119.800 -0.421 0.000 2.259 11 Q HA 0.044 4.387 4.340 0.005 0.000 0.201 11 Q C 0.862 176.336 176.000 -0.876 0.000 0.938 11 Q CA 0.657 56.050 55.803 -0.683 0.000 0.872 11 Q CB 0.429 28.549 28.738 -1.030 0.000 0.971 11 Q HN 0.608 nan 8.270 nan 0.000 0.494 12 H N -0.599 118.159 119.070 -0.520 0.000 2.674 12 H HA 0.349 4.908 4.556 0.005 0.000 0.274 12 H C -0.479 174.647 175.328 -0.336 0.000 1.121 12 H CA 0.047 55.714 56.048 -0.635 0.000 1.132 12 H CB 1.064 30.223 29.762 -1.005 0.000 1.606 12 H HN -0.086 nan 8.280 nan 0.000 0.558 13 V N 1.253 121.134 119.914 -0.055 0.000 2.531 13 V HA 0.247 4.371 4.120 0.005 0.000 0.301 13 V C -0.456 175.764 176.094 0.210 0.000 1.034 13 V CA -0.653 61.690 62.300 0.071 0.000 0.865 13 V CB 2.737 34.592 31.823 0.054 0.000 0.995 13 V HN 0.433 nan 8.190 nan 0.000 0.424 14 H N 5.253 124.401 119.070 0.130 0.000 2.895 14 H HA 0.339 4.901 4.556 0.009 0.000 0.282 14 H C -2.930 172.547 175.328 0.247 0.000 1.338 14 H CA -1.593 54.555 56.048 0.167 0.000 1.595 14 H CB 2.586 32.454 29.762 0.176 0.000 1.771 14 H HN 0.489 nan 8.280 nan 0.000 0.573 15 P HA 0.027 nan 4.420 nan 0.000 0.276 15 P C -0.002 177.236 177.300 -0.103 0.000 1.261 15 P CA 0.088 63.221 63.100 0.056 0.000 0.800 15 P CB 0.596 32.353 31.700 0.094 0.000 1.066 16 E N -1.810 118.331 120.200 -0.098 0.000 2.971 16 E HA -0.269 4.084 4.350 0.005 0.000 0.278 16 E C -0.833 175.592 176.600 -0.291 0.000 1.009 16 E CA 1.150 57.463 56.400 -0.145 0.000 0.862 16 E CB -1.287 28.362 29.700 -0.085 0.000 1.436 16 E HN 0.405 nan 8.360 nan 0.000 0.434 17 E N -0.558 119.368 120.200 -0.456 0.000 2.336 17 E HA 0.395 4.748 4.350 0.005 0.000 0.267 17 E C 0.786 176.916 176.600 -0.784 0.000 0.906 17 E CA 0.265 56.245 56.400 -0.699 0.000 0.781 17 E CB 1.766 30.814 29.700 -1.087 0.000 1.261 17 E HN 0.245 nan 8.360 nan 0.000 0.436 18 T N -1.733 112.402 114.554 -0.699 0.000 3.000 18 T HA 0.257 4.610 4.350 0.005 0.000 0.248 18 T C 1.286 175.583 174.700 -0.672 0.000 1.034 18 T CA 0.608 62.383 62.100 -0.542 0.000 1.060 18 T CB 0.057 68.738 68.868 -0.312 0.000 0.983 18 T HN 0.658 nan 8.240 nan 0.000 0.482 19 G N 2.086 110.305 108.800 -0.968 0.000 2.684 19 G HA2 -0.040 3.924 3.960 0.005 0.000 0.332 19 G HA3 -0.040 3.924 3.960 0.005 0.000 0.332 19 G C 1.186 175.800 174.900 -0.475 0.000 1.306 19 G CA 1.312 45.638 45.100 -1.289 0.000 1.002 19 G HN 1.747 nan 8.290 nan 0.000 0.545 20 G N -1.678 107.031 108.800 -0.152 0.000 2.180 20 G HA2 0.100 4.063 3.960 0.005 0.000 0.263 20 G HA3 0.100 4.063 3.960 0.005 0.000 0.263 20 G C 0.690 175.617 174.900 0.046 0.000 0.989 20 G CA 2.030 47.133 45.100 0.006 0.000 0.692 20 G HN 2.523 nan 8.290 nan 0.000 0.526 21 S N -1.184 114.574 115.700 0.097 0.000 2.542 21 S HA 0.617 5.090 4.470 0.005 0.000 0.293 21 S C 0.892 175.593 174.600 0.167 0.000 1.089 21 S CA 0.292 58.560 58.200 0.113 0.000 0.961 21 S CB 1.975 65.223 63.200 0.080 0.000 1.062 21 S HN -0.044 nan 8.310 nan 0.000 0.483 22 D N 2.205 122.678 120.400 0.121 0.000 2.104 22 D HA -0.136 4.508 4.640 0.005 0.000 0.194 22 D C 1.835 178.195 176.300 0.101 0.000 0.994 22 D CA 1.476 55.547 54.000 0.119 0.000 0.830 22 D CB -0.317 40.541 40.800 0.095 0.000 0.959 22 D HN 0.725 nan 8.370 nan 0.000 0.452 23 R N -0.441 120.110 120.500 0.085 0.000 2.127 23 R HA -0.210 4.133 4.340 0.005 0.000 0.238 23 R C 2.316 178.642 176.300 0.043 0.000 1.134 23 R CA 1.012 57.146 56.100 0.056 0.000 0.975 23 R CB -0.552 29.778 30.300 0.049 0.000 0.865 23 R HN 0.264 nan 8.270 nan 0.000 0.447 24 Y N -0.202 120.084 120.300 -0.022 0.000 2.200 24 Y HA -0.214 4.342 4.550 0.011 0.000 0.290 24 Y C 2.115 177.963 175.900 -0.087 0.000 1.137 24 Y CA 1.490 59.557 58.100 -0.055 0.000 1.163 24 Y CB -0.655 37.780 38.460 -0.042 0.000 0.988 24 Y HN 0.127 nan 8.280 nan 0.000 0.518 25 c N 1.039 119.557 118.600 -0.137 0.000 2.432 25 c HA -0.199 4.374 4.570 0.005 0.000 0.277 25 c C 2.553 176.470 174.090 -0.288 0.000 1.249 25 c CA 1.499 57.697 56.329 -0.219 0.000 1.725 25 c CB -1.340 41.166 42.510 -0.006 0.000 2.028 25 c HN 0.647 nan 8.230 nan 0.000 0.477 26 N N 1.024 119.664 118.700 -0.101 0.000 2.061 26 N HA -0.106 4.638 4.740 0.005 0.000 0.193 26 N C 1.451 176.874 175.510 -0.144 0.000 1.030 26 N CA 1.200 54.229 53.050 -0.036 0.000 0.856 26 N CB -0.670 37.841 38.487 0.040 0.000 1.023 26 N HN 0.246 nan 8.380 nan 0.000 0.424 27 L N 0.853 121.960 121.223 -0.195 0.000 1.994 27 L HA -0.036 4.307 4.340 0.005 0.000 0.208 27 L C 2.207 178.882 176.870 -0.325 0.000 1.071 27 L CA 1.459 56.166 54.840 -0.223 0.000 0.745 27 L CB -0.928 41.009 42.059 -0.202 0.000 0.892 27 L HN 0.165 nan 8.230 nan 0.000 0.431 28 M N -1.813 117.465 119.600 -0.537 0.000 2.159 28 M HA -0.162 4.322 4.480 0.005 0.000 0.263 28 M C 2.152 178.239 176.300 -0.355 0.000 1.063 28 M CA 1.387 56.306 55.300 -0.634 0.000 1.110 28 M CB -1.038 30.802 32.600 -1.265 0.000 1.374 28 M HN 0.214 nan 8.290 nan 0.000 0.411 29 M N -0.341 119.077 119.600 -0.303 0.000 2.229 29 M HA -0.164 4.319 4.480 0.005 0.000 0.264 29 M C 2.104 178.290 176.300 -0.189 0.000 1.063 29 M CA 1.433 56.588 55.300 -0.242 0.000 1.114 29 M CB -1.181 31.082 32.600 -0.561 0.000 1.387 29 M HN 0.435 nan 8.290 nan 0.000 0.420 30 Q N 0.544 120.236 119.800 -0.180 0.000 1.969 30 Q HA -0.123 4.220 4.340 0.005 0.000 0.198 30 Q C 2.162 178.072 176.000 -0.150 0.000 0.978 30 Q CA 1.281 57.002 55.803 -0.137 0.000 0.830 30 Q CB 0.044 28.716 28.738 -0.109 0.000 0.896 30 Q HN 0.396 nan 8.270 nan 0.000 0.431 31 R N -0.059 120.339 120.500 -0.169 0.000 2.117 31 R HA -0.132 4.212 4.340 0.005 0.000 0.243 31 R C 2.012 178.216 176.300 -0.160 0.000 1.143 31 R CA 1.393 57.395 56.100 -0.163 0.000 0.968 31 R CB -0.167 30.019 30.300 -0.189 0.000 0.863 31 R HN 0.096 nan 8.270 nan 0.000 0.444 32 R N 0.602 121.000 120.500 -0.170 0.000 2.325 32 R HA 0.016 4.360 4.340 0.005 0.000 0.214 32 R C -0.186 176.030 176.300 -0.140 0.000 0.961 32 R CA 0.094 56.108 56.100 -0.143 0.000 1.086 32 R CB 0.218 30.458 30.300 -0.099 0.000 1.037 32 R HN -0.101 nan 8.270 nan 0.000 0.493 33 K N -1.020 119.291 120.400 -0.150 0.000 3.117 33 K HA -0.195 4.128 4.320 0.005 0.000 0.269 33 K C -0.192 176.297 176.600 -0.185 0.000 1.098 33 K CA 0.888 57.073 56.287 -0.169 0.000 0.785 33 K CB -1.203 31.206 32.500 -0.152 0.000 1.242 33 K HN 0.243 nan 8.250 nan 0.000 0.491 34 M N -0.620 118.877 119.600 -0.171 0.000 2.589 34 M HA 0.090 4.574 4.480 0.005 0.000 0.344 34 M C 0.571 176.790 176.300 -0.134 0.000 1.168 34 M CA 0.588 55.791 55.300 -0.163 0.000 0.956 34 M CB 0.754 33.263 32.600 -0.152 0.000 1.370 34 M HN 0.277 nan 8.290 nan 0.000 0.518 35 T N -3.449 111.011 114.554 -0.157 0.000 3.403 35 T HA 0.138 4.492 4.350 0.005 0.000 0.308 35 T C 0.854 175.449 174.700 -0.175 0.000 0.952 35 T CA -0.358 61.683 62.100 -0.098 0.000 0.970 35 T CB 0.120 68.989 68.868 0.002 0.000 1.189 35 T HN 0.104 nan 8.240 nan 0.000 0.528 36 L N 1.170 122.198 121.223 -0.323 0.000 1.948 36 L HA 0.167 4.510 4.340 0.005 0.000 0.212 36 L C 1.653 178.255 176.870 -0.447 0.000 1.074 36 L CA 2.027 56.566 54.840 -0.502 0.000 0.753 36 L CB -0.959 40.610 42.059 -0.817 0.000 0.888 36 L HN 0.422 nan 8.230 nan 0.000 0.432 37 Y N -2.056 118.185 120.300 -0.099 0.000 2.535 37 Y HA 0.217 4.771 4.550 0.006 0.000 0.266 37 Y C 0.399 176.410 175.900 0.184 0.000 1.088 37 Y CA -0.242 57.904 58.100 0.076 0.000 1.285 37 Y CB -0.275 38.316 38.460 0.218 0.000 1.166 37 Y HN 0.466 nan 8.280 nan 0.000 0.525 38 H N -4.305 114.848 119.070 0.138 0.000 3.008 38 H HA 0.587 5.147 4.556 0.006 0.000 0.354 38 H C -1.404 173.967 175.328 0.072 0.000 1.252 38 H CA -1.690 54.414 56.048 0.094 0.000 1.117 38 H CB 0.594 30.414 29.762 0.097 0.000 1.857 38 H HN -0.184 nan 8.280 nan 0.000 0.547 39 c N 2.201 120.891 118.600 0.150 0.000 2.373 39 c HA 0.226 4.799 4.570 0.005 0.000 0.354 39 c C 0.582 174.776 174.090 0.173 0.000 1.249 39 c CA -0.508 55.892 56.329 0.119 0.000 1.784 39 c CB -0.677 41.844 42.510 0.019 0.000 2.408 39 c HN 0.636 nan 8.230 nan 0.000 0.542 40 K N 2.427 122.948 120.400 0.201 0.000 2.447 40 K HA 0.002 4.326 4.320 0.005 0.000 0.281 40 K C 1.348 178.107 176.600 0.266 0.000 1.031 40 K CA 0.052 56.458 56.287 0.199 0.000 1.019 40 K CB 0.465 33.030 32.500 0.108 0.000 0.918 40 K HN 0.653 nan 8.250 nan 0.000 0.476 41 R N 3.690 124.316 120.500 0.210 0.000 2.081 41 R HA -0.070 4.274 4.340 0.005 0.000 0.235 41 R C -0.147 176.354 176.300 0.336 0.000 1.131 41 R CA 1.680 57.903 56.100 0.205 0.000 0.960 41 R CB -0.032 30.363 30.300 0.159 0.000 0.856 41 R HN 0.533 nan 8.270 nan 0.000 0.436 42 F N -0.380 119.642 119.950 0.120 0.000 2.608 42 F HA 0.459 4.988 4.527 0.004 0.000 0.309 42 F C -1.608 174.187 175.800 -0.008 0.000 1.103 42 F CA -1.095 56.954 58.000 0.082 0.000 0.954 42 F CB 1.662 40.693 39.000 0.053 0.000 1.267 42 F HN 0.020 nan 8.300 nan 0.000 0.444 43 N N 1.681 120.016 118.700 -0.609 0.000 2.308 43 N HA 0.514 5.257 4.740 0.005 0.000 0.283 43 N C -1.947 172.995 175.510 -0.946 0.000 1.105 43 N CA -0.369 52.307 53.050 -0.624 0.000 0.840 43 N CB 2.505 40.613 38.487 -0.631 0.000 1.633 43 N HN 0.480 nan 8.380 nan 0.000 0.476 44 T N 2.533 116.562 114.554 -0.874 0.000 2.770 44 T HA 0.473 4.826 4.350 0.005 0.000 0.283 44 T C -1.030 173.169 174.700 -0.834 0.000 0.988 44 T CA -0.154 61.443 62.100 -0.838 0.000 0.957 44 T CB -0.058 68.219 68.868 -0.985 0.000 0.930 44 T HN 0.239 nan 8.240 nan 0.000 0.443 45 F N 3.016 122.736 119.950 -0.384 0.000 2.404 45 F HA 0.509 5.038 4.527 0.004 0.000 0.354 45 F C 0.444 175.947 175.800 -0.494 0.000 1.122 45 F CA -1.302 56.491 58.000 -0.346 0.000 1.080 45 F CB 0.654 39.543 39.000 -0.184 0.000 1.131 45 F HN 0.396 nan 8.300 nan 0.000 0.471 46 I N 4.682 125.154 120.570 -0.164 0.000 2.325 46 I HA 0.129 4.302 4.170 0.005 0.000 0.291 46 I C 0.019 176.103 176.117 -0.055 0.000 1.019 46 I CA -0.408 60.819 61.300 -0.122 0.000 1.302 46 I CB 0.487 38.511 38.000 0.040 0.000 1.401 46 I HN 0.441 nan 8.210 nan 0.000 0.485 47 H N 6.403 125.520 119.070 0.078 0.000 2.553 47 H HA 0.407 4.965 4.556 0.004 0.000 0.222 47 H C -0.314 175.031 175.328 0.028 0.000 1.779 47 H CA -0.094 55.965 56.048 0.018 0.000 1.241 47 H CB -0.260 29.473 29.762 -0.048 0.000 1.647 47 H HN 0.535 nan 8.280 nan 0.000 0.523 48 E N 0.481 120.778 120.200 0.161 0.000 2.445 48 E HA 0.205 4.558 4.350 0.005 0.000 0.273 48 E C -0.496 176.188 176.600 0.139 0.000 0.961 48 E CA -0.865 55.614 56.400 0.131 0.000 0.807 48 E CB 1.841 31.615 29.700 0.124 0.000 1.362 48 E HN 0.234 nan 8.360 nan 0.000 0.453 49 D N 0.968 121.452 120.400 0.140 0.000 2.382 49 D HA 0.095 4.738 4.640 0.005 0.000 0.245 49 D C 1.490 177.909 176.300 0.198 0.000 1.120 49 D CA -0.085 54.017 54.000 0.170 0.000 0.890 49 D CB 1.127 42.046 40.800 0.199 0.000 1.201 49 D HN 0.253 nan 8.370 nan 0.000 0.433 50 I N 1.304 122.006 120.570 0.220 0.000 2.145 50 I HA -0.281 3.892 4.170 0.005 0.000 0.244 50 I C 2.375 178.647 176.117 0.258 0.000 1.075 50 I CA 1.222 62.671 61.300 0.248 0.000 1.332 50 I CB -0.488 37.673 38.000 0.269 0.000 1.033 50 I HN 0.643 nan 8.210 nan 0.000 0.410 51 W N 1.910 123.274 121.300 0.106 0.000 2.318 51 W HA -0.300 4.361 4.660 0.001 0.000 0.313 51 W C 2.217 178.777 176.519 0.069 0.000 1.221 51 W CA 1.838 59.230 57.345 0.077 0.000 1.266 51 W CB -0.369 29.125 29.460 0.056 0.000 1.150 51 W HN 0.224 nan 8.180 nan 0.000 0.496 52 N N 0.762 119.494 118.700 0.054 0.000 2.244 52 N HA -0.164 4.580 4.740 0.005 0.000 0.183 52 N C 1.667 177.138 175.510 -0.064 0.000 1.016 52 N CA 1.915 54.939 53.050 -0.044 0.000 0.866 52 N CB -0.819 37.715 38.487 0.078 0.000 0.980 52 N HN 0.302 nan 8.380 nan 0.000 0.430 53 I N 0.566 121.150 120.570 0.023 0.000 2.439 53 I HA -0.133 4.040 4.170 0.005 0.000 0.251 53 I C 2.514 178.611 176.117 -0.034 0.000 1.139 53 I CA 0.631 61.964 61.300 0.056 0.000 1.438 53 I CB -0.083 38.029 38.000 0.187 0.000 1.085 53 I HN 0.077 nan 8.210 nan 0.000 0.427 54 R N 0.893 121.332 120.500 -0.102 0.000 2.153 54 R HA -0.129 4.215 4.340 0.005 0.000 0.218 54 R C 2.406 178.520 176.300 -0.311 0.000 1.072 54 R CA 1.488 57.477 56.100 -0.185 0.000 0.990 54 R CB -0.113 30.074 30.300 -0.187 0.000 0.889 54 R HN 0.391 nan 8.270 nan 0.000 0.452 55 S N 0.380 115.836 115.700 -0.408 0.000 2.442 55 S HA -0.103 4.371 4.470 0.005 0.000 0.236 55 S C 1.973 176.429 174.600 -0.240 0.000 1.007 55 S CA 0.805 58.772 58.200 -0.389 0.000 0.965 55 S CB -0.365 62.578 63.200 -0.428 0.000 0.773 55 S HN 0.391 nan 8.310 nan 0.000 0.504 56 I N 1.165 121.628 120.570 -0.179 0.000 2.264 56 I HA -0.205 3.969 4.170 0.005 0.000 0.248 56 I C 2.218 178.220 176.117 -0.192 0.000 1.111 56 I CA 0.963 62.193 61.300 -0.116 0.000 1.382 56 I CB -0.565 37.405 38.000 -0.051 0.000 1.060 56 I HN 0.431 nan 8.210 nan 0.000 0.418 57 c N 0.246 118.655 118.600 -0.319 0.000 2.430 57 c HA -0.083 4.491 4.570 0.005 0.000 0.288 57 c C 2.876 176.584 174.090 -0.638 0.000 1.448 57 c CA 1.146 57.089 56.329 -0.645 0.000 1.784 57 c CB -1.501 40.742 42.510 -0.445 0.000 1.776 57 c HN 0.633 nan 8.230 nan 0.000 0.547 58 S N 0.426 115.926 115.700 -0.333 0.000 2.593 58 S HA 0.009 4.482 4.470 0.005 0.000 0.217 58 S C 0.689 175.228 174.600 -0.102 0.000 0.966 58 S CA 0.492 58.569 58.200 -0.205 0.000 0.914 58 S CB -0.571 62.528 63.200 -0.168 0.000 0.776 58 S HN 0.716 nan 8.310 nan 0.000 0.523 59 T N -0.793 113.727 114.554 -0.058 0.000 2.897 59 T HA 0.441 4.795 4.350 0.005 0.000 0.278 59 T C 0.069 174.886 174.700 0.196 0.000 0.981 59 T CA -0.472 61.666 62.100 0.063 0.000 0.973 59 T CB 0.503 69.408 68.868 0.061 0.000 1.092 59 T HN 0.103 nan 8.240 nan 0.000 0.543 60 T N 3.028 117.643 114.554 0.101 0.000 2.849 60 T HA 0.035 4.388 4.350 0.005 0.000 0.289 60 T C 0.386 175.090 174.700 0.006 0.000 1.010 60 T CA 0.291 62.426 62.100 0.057 0.000 1.161 60 T CB -0.709 68.166 68.868 0.012 0.000 0.989 60 T HN 0.611 nan 8.240 nan 0.000 0.523 61 N N 2.799 121.466 118.700 -0.055 0.000 2.483 61 N HA 0.390 5.133 4.740 0.005 0.000 0.264 61 N C 0.055 175.430 175.510 -0.225 0.000 1.197 61 N CA -0.109 52.781 53.050 -0.267 0.000 0.927 61 N CB 0.322 38.730 38.487 -0.132 0.000 1.065 61 N HN 0.638 nan 8.380 nan 0.000 0.461 62 I N -1.392 118.995 120.570 -0.305 0.000 2.828 62 I HA 0.370 4.543 4.170 0.005 0.000 0.302 62 I C -0.502 175.519 176.117 -0.160 0.000 1.101 62 I CA -1.290 59.903 61.300 -0.179 0.000 1.031 62 I CB 2.008 39.924 38.000 -0.141 0.000 1.231 62 I HN 0.457 nan 8.210 nan 0.000 0.427 63 Q N 3.972 123.711 119.800 -0.102 0.000 2.314 63 Q HA 0.349 4.692 4.340 0.005 0.000 0.258 63 Q C -0.871 175.089 176.000 -0.067 0.000 0.954 63 Q CA -0.559 55.197 55.803 -0.078 0.000 0.890 63 Q CB 1.306 30.011 28.738 -0.056 0.000 1.210 63 Q HN 0.859 nan 8.270 nan 0.000 0.410 64 c N 2.963 121.531 118.600 -0.054 0.000 2.644 64 c HA 0.201 4.775 4.570 0.005 0.000 0.330 64 c C 1.532 175.608 174.090 -0.023 0.000 1.606 64 c CA -0.632 55.677 56.329 -0.032 0.000 2.115 64 c CB 0.085 42.587 42.510 -0.014 0.000 1.990 64 c HN 0.991 nan 8.230 nan 0.000 0.581 65 K N 0.582 120.979 120.400 -0.004 0.000 2.439 65 K HA -0.066 4.257 4.320 0.005 0.000 0.197 65 K C 0.864 177.458 176.600 -0.010 0.000 1.041 65 K CA 1.123 57.409 56.287 -0.001 0.000 0.970 65 K CB -0.153 32.361 32.500 0.023 0.000 0.773 65 K HN 0.643 nan 8.250 nan 0.000 0.479 66 N N -1.453 117.234 118.700 -0.020 0.000 2.254 66 N HA 0.093 4.836 4.740 0.005 0.000 0.190 66 N C 0.931 176.425 175.510 -0.027 0.000 1.107 66 N CA 0.559 53.593 53.050 -0.027 0.000 0.869 66 N CB 1.082 39.542 38.487 -0.044 0.000 0.983 66 N HN 0.110 nan 8.380 nan 0.000 0.487 67 G N -0.318 108.465 108.800 -0.028 0.000 2.259 67 G HA2 -0.261 3.702 3.960 0.005 0.000 0.217 67 G HA3 -0.261 3.702 3.960 0.005 0.000 0.217 67 G C -0.090 174.790 174.900 -0.032 0.000 1.001 67 G CA -0.232 44.851 45.100 -0.028 0.000 0.627 67 G HN 0.222 nan 8.290 nan 0.000 0.501 68 K N 0.622 121.001 120.400 -0.035 0.000 2.336 68 K HA 0.448 4.771 4.320 0.005 0.000 0.262 68 K C 1.123 177.694 176.600 -0.049 0.000 0.992 68 K CA -0.021 56.244 56.287 -0.036 0.000 0.927 68 K CB 0.326 32.805 32.500 -0.034 0.000 0.956 68 K HN 0.194 nan 8.250 nan 0.000 0.495 69 M N 1.866 121.434 119.600 -0.053 0.000 2.484 69 M HA -0.001 4.482 4.480 0.005 0.000 0.307 69 M C 0.550 176.782 176.300 -0.114 0.000 1.149 69 M CA 0.047 55.297 55.300 -0.084 0.000 0.972 69 M CB -0.503 32.055 32.600 -0.070 0.000 1.400 69 M HN 0.475 nan 8.290 nan 0.000 0.508 70 N N 0.238 118.896 118.700 -0.070 0.000 2.441 70 N HA 0.016 4.759 4.740 0.005 0.000 0.225 70 N C -0.447 175.022 175.510 -0.067 0.000 1.208 70 N CA -0.044 52.988 53.050 -0.030 0.000 0.847 70 N CB -0.376 38.126 38.487 0.024 0.000 1.121 70 N HN 0.152 nan 8.380 nan 0.000 0.479 71 c N 0.816 119.267 118.600 -0.247 0.000 2.391 71 c HA 0.504 5.077 4.570 0.005 0.000 0.339 71 c C -0.362 173.367 174.090 -0.601 0.000 1.205 71 c CA -0.519 55.663 56.329 -0.244 0.000 1.937 71 c CB 0.670 43.097 42.510 -0.139 0.000 2.341 71 c HN 0.522 nan 8.230 nan 0.000 0.516 72 H N 1.514 120.548 119.070 -0.061 0.000 2.771 72 H HA 0.352 4.911 4.556 0.005 0.000 0.361 72 H C -0.800 174.486 175.328 -0.070 0.000 1.108 72 H CA -0.259 55.752 56.048 -0.061 0.000 1.201 72 H CB 1.972 31.695 29.762 -0.066 0.000 1.681 72 H HN 0.739 nan 8.280 nan 0.000 0.534 73 E N 2.122 122.336 120.200 0.023 0.000 2.214 73 E HA 0.625 4.978 4.350 0.005 0.000 0.274 73 E C -0.785 175.821 176.600 0.010 0.000 0.977 73 E CA -0.990 55.405 56.400 -0.009 0.000 0.827 73 E CB 1.950 31.634 29.700 -0.027 0.000 1.130 73 E HN 0.812 nan 8.360 nan 0.000 0.394 74 G N 0.823 109.626 108.800 0.005 0.000 2.646 74 G HA2 0.418 4.381 3.960 0.005 0.000 0.291 74 G HA3 0.418 4.381 3.960 0.005 0.000 0.291 74 G C -1.555 173.362 174.900 0.029 0.000 1.445 74 G CA -0.611 44.500 45.100 0.018 0.000 0.814 74 G HN 0.380 nan 8.290 nan 0.000 0.495 75 V N 0.969 120.903 119.914 0.034 0.000 2.357 75 V HA 0.687 4.811 4.120 0.005 0.000 0.284 75 V C 0.341 176.469 176.094 0.057 0.000 1.018 75 V CA -0.580 61.746 62.300 0.044 0.000 0.841 75 V CB 0.534 32.378 31.823 0.035 0.000 0.991 75 V HN 1.055 nan 8.190 nan 0.000 0.437 76 V N 1.770 121.730 119.914 0.076 0.000 3.130 76 V HA 0.684 4.807 4.120 0.005 0.000 0.310 76 V C -0.505 175.642 176.094 0.087 0.000 1.158 76 V CA -1.442 60.909 62.300 0.085 0.000 1.029 76 V CB 2.066 33.954 31.823 0.109 0.000 1.057 76 V HN 0.721 nan 8.190 nan 0.000 0.436 77 K N 1.460 121.914 120.400 0.090 0.000 2.276 77 K HA 0.691 5.014 4.320 0.005 0.000 0.283 77 K C -0.537 176.120 176.600 0.095 0.000 1.044 77 K CA -0.167 56.180 56.287 0.099 0.000 0.944 77 K CB 1.203 33.766 32.500 0.106 0.000 1.012 77 K HN 1.214 nan 8.250 nan 0.000 0.472 78 V N -0.119 119.840 119.914 0.076 0.000 3.160 78 V HA 0.638 4.761 4.120 0.005 0.000 0.310 78 V C -0.965 175.150 176.094 0.036 0.000 1.181 78 V CA -0.766 61.518 62.300 -0.026 0.000 1.047 78 V CB 2.115 33.932 31.823 -0.011 0.000 1.068 78 V HN 0.705 nan 8.190 nan 0.000 0.441 79 T N 1.893 116.432 114.554 -0.025 0.000 2.864 79 T HA 0.450 4.804 4.350 0.005 0.000 0.299 79 T C -1.184 173.529 174.700 0.021 0.000 1.011 79 T CA -0.188 61.983 62.100 0.118 0.000 0.975 79 T CB 0.692 69.762 68.868 0.336 0.000 0.962 79 T HN 0.837 nan 8.240 nan 0.000 0.448 80 D N 2.157 122.549 120.400 -0.014 0.000 2.249 80 D HA 0.324 4.967 4.640 0.005 0.000 0.246 80 D C -0.409 175.767 176.300 -0.207 0.000 1.114 80 D CA -0.154 53.721 54.000 -0.209 0.000 0.854 80 D CB 1.206 42.038 40.800 0.052 0.000 1.132 80 D HN 0.474 nan 8.370 nan 0.000 0.461 81 c N 3.319 121.649 118.600 -0.450 0.000 2.298 81 c HA 0.456 5.030 4.570 0.005 0.000 0.323 81 c C 0.518 174.550 174.090 -0.098 0.000 1.284 81 c CA -0.772 55.455 56.329 -0.170 0.000 1.577 81 c CB 0.210 42.596 42.510 -0.206 0.000 2.249 81 c HN 0.384 nan 8.230 nan 0.000 0.497 82 R N 1.542 122.179 120.500 0.229 0.000 2.494 82 R HA 0.362 4.705 4.340 0.005 0.000 0.305 82 R C -0.855 175.576 176.300 0.219 0.000 0.959 82 R CA -0.600 55.710 56.100 0.350 0.000 0.864 82 R CB 1.329 31.837 30.300 0.346 0.000 1.159 82 R HN 0.673 nan 8.270 nan 0.000 0.446 83 D N 1.264 121.687 120.400 0.039 0.000 2.383 83 D HA -0.041 4.602 4.640 0.005 0.000 0.252 83 D C 1.088 177.292 176.300 -0.161 0.000 1.166 83 D CA 0.238 54.009 54.000 -0.381 0.000 0.879 83 D CB 1.354 41.974 40.800 -0.299 0.000 1.164 83 D HN 0.623 nan 8.370 nan 0.000 0.462 84 T N 1.009 115.453 114.554 -0.183 0.000 3.085 84 T HA 0.153 4.506 4.350 0.005 0.000 0.263 84 T C 1.622 176.282 174.700 -0.068 0.000 1.127 84 T CA 0.621 62.676 62.100 -0.075 0.000 1.103 84 T CB -0.247 68.591 68.868 -0.051 0.000 0.921 84 T HN 0.671 nan 8.240 nan 0.000 0.510 85 G N 0.894 109.634 108.800 -0.101 0.000 2.212 85 G HA2 -0.377 3.586 3.960 0.005 0.000 0.266 85 G HA3 -0.377 3.586 3.960 0.005 0.000 0.266 85 G C 1.187 176.058 174.900 -0.050 0.000 0.978 85 G CA 1.052 46.114 45.100 -0.063 0.000 0.632 85 G HN 0.951 nan 8.290 nan 0.000 0.537 86 S N -0.964 114.704 115.700 -0.054 0.000 2.442 86 S HA 0.358 4.832 4.470 0.005 0.000 0.236 86 S C 1.065 175.646 174.600 -0.032 0.000 1.007 86 S CA 1.961 60.139 58.200 -0.035 0.000 0.965 86 S CB -0.077 63.104 63.200 -0.031 0.000 0.773 86 S HN 1.046 nan 8.310 nan 0.000 0.504 87 S N -0.797 114.876 115.700 -0.045 0.000 2.625 87 S HA 0.637 5.110 4.470 0.005 0.000 0.271 87 S C -1.158 173.423 174.600 -0.032 0.000 1.161 87 S CA -0.968 57.214 58.200 -0.031 0.000 0.820 87 S CB 1.714 64.898 63.200 -0.026 0.000 1.137 87 S HN 0.444 nan 8.310 nan 0.000 0.470 88 R N 0.450 120.945 120.500 -0.008 0.000 2.902 88 R HA 0.772 5.115 4.340 0.005 0.000 0.258 88 R C -0.288 176.023 176.300 0.020 0.000 1.071 88 R CA -0.984 55.121 56.100 0.009 0.000 1.024 88 R CB 0.881 31.196 30.300 0.025 0.000 1.184 88 R HN 0.702 nan 8.270 nan 0.000 0.492 89 A N 2.075 124.920 122.820 0.042 0.000 2.587 89 A HA 0.054 4.377 4.320 0.005 0.000 0.233 89 A C -1.285 176.321 177.584 0.036 0.000 1.049 89 A CA -0.615 51.447 52.037 0.041 0.000 0.754 89 A CB -0.271 18.768 19.000 0.066 0.000 0.977 89 A HN 0.634 nan 8.150 nan 0.000 0.509 90 P HA -0.014 nan 4.420 nan 0.000 0.235 90 P C -0.021 177.285 177.300 0.009 0.000 1.177 90 P CA 0.428 63.532 63.100 0.006 0.000 0.785 90 P CB 0.108 31.807 31.700 -0.001 0.000 0.885 91 N N 0.636 119.343 118.700 0.011 0.000 3.243 91 N HA 0.060 4.803 4.740 0.005 0.000 0.310 91 N C -0.103 175.411 175.510 0.007 0.000 1.313 91 N CA 0.027 53.083 53.050 0.011 0.000 1.204 91 N CB -0.997 37.493 38.487 0.005 0.000 1.483 91 N HN 0.171 nan 8.380 nan 0.000 0.553 92 c N 0.752 119.368 118.600 0.028 0.000 2.644 92 c HA 0.277 4.850 4.570 0.005 0.000 0.417 92 c C 1.089 175.173 174.090 -0.010 0.000 1.304 92 c CA -0.663 55.654 56.329 -0.020 0.000 2.035 92 c CB 0.127 42.683 42.510 0.076 0.000 2.673 92 c HN 0.313 nan 8.230 nan 0.000 0.602 93 R N 2.086 122.502 120.500 -0.140 0.000 2.388 93 R HA 0.403 4.746 4.340 0.005 0.000 0.314 93 R C -1.406 174.805 176.300 -0.148 0.000 0.959 93 R CA -0.312 55.761 56.100 -0.045 0.000 0.851 93 R CB 1.228 31.512 30.300 -0.026 0.000 1.168 93 R HN 0.696 nan 8.270 nan 0.000 0.472 94 Y N 0.884 121.190 120.300 0.011 0.000 2.458 94 Y HA 0.444 4.997 4.550 0.006 0.000 0.322 94 Y C 0.635 176.555 175.900 0.033 0.000 1.259 94 Y CA -0.878 57.234 58.100 0.021 0.000 1.302 94 Y CB 1.036 39.501 38.460 0.007 0.000 1.314 94 Y HN 0.298 nan 8.280 nan 0.000 0.509 95 R N 0.974 121.599 120.500 0.209 0.000 2.437 95 R HA 0.788 5.131 4.340 0.005 0.000 0.310 95 R C -1.430 174.968 176.300 0.163 0.000 0.955 95 R CA -0.530 55.659 56.100 0.149 0.000 0.851 95 R CB 0.935 31.305 30.300 0.116 0.000 1.161 95 R HN 0.802 nan 8.270 nan 0.000 0.446 96 A N 5.658 128.563 122.820 0.140 0.000 2.301 96 A HA 0.543 4.867 4.320 0.005 0.000 0.312 96 A C -0.558 177.097 177.584 0.117 0.000 1.182 96 A CA -0.658 51.461 52.037 0.136 0.000 0.826 96 A CB 0.668 19.764 19.000 0.160 0.000 1.134 96 A HN 0.680 nan 8.150 nan 0.000 0.501 97 I N 2.772 123.410 120.570 0.114 0.000 2.464 97 I HA 0.322 4.496 4.170 0.005 0.000 0.277 97 I C 0.506 176.682 176.117 0.099 0.000 1.040 97 I CA -0.106 61.259 61.300 0.108 0.000 1.153 97 I CB 0.883 38.964 38.000 0.136 0.000 1.274 97 I HN 0.721 nan 8.210 nan 0.000 0.469 98 A N 5.350 128.220 122.820 0.083 0.000 2.366 98 A HA 0.720 5.044 4.320 0.005 0.000 0.272 98 A C 0.322 177.948 177.584 0.069 0.000 1.135 98 A CA 0.009 52.092 52.037 0.076 0.000 0.804 98 A CB 0.574 19.604 19.000 0.049 0.000 1.064 98 A HN 0.848 nan 8.150 nan 0.000 0.499 99 S N 0.969 116.715 115.700 0.076 0.000 2.627 99 S HA 0.575 5.048 4.470 0.005 0.000 0.268 99 S C -0.783 173.861 174.600 0.072 0.000 1.130 99 S CA -0.523 57.718 58.200 0.068 0.000 0.819 99 S CB 0.943 64.187 63.200 0.072 0.000 1.100 99 S HN 0.780 nan 8.310 nan 0.000 0.465 100 T N 2.386 116.977 114.554 0.062 0.000 2.788 100 T HA 0.705 5.058 4.350 0.005 0.000 0.296 100 T C -0.168 174.568 174.700 0.061 0.000 1.009 100 T CA -0.665 61.472 62.100 0.062 0.000 0.949 100 T CB 0.256 69.154 68.868 0.049 0.000 0.946 100 T HN 0.777 nan 8.240 nan 0.000 0.453 101 R N 1.689 122.232 120.500 0.072 0.000 2.855 101 R HA 0.616 4.960 4.340 0.005 0.000 0.266 101 R C -0.790 175.551 176.300 0.067 0.000 1.034 101 R CA -1.306 54.835 56.100 0.068 0.000 0.944 101 R CB 1.524 31.873 30.300 0.083 0.000 1.219 101 R HN 0.275 nan 8.270 nan 0.000 0.474 102 R N 1.771 122.301 120.500 0.049 0.000 2.298 102 R HA 0.277 4.620 4.340 0.005 0.000 0.310 102 R C -0.507 175.808 176.300 0.025 0.000 1.068 102 R CA -0.196 55.923 56.100 0.032 0.000 0.957 102 R CB 0.987 31.295 30.300 0.014 0.000 1.003 102 R HN 0.568 nan 8.270 nan 0.000 0.454 103 V N 1.838 121.756 119.914 0.007 0.000 3.113 103 V HA 0.731 4.855 4.120 0.005 0.000 0.316 103 V C -1.019 174.975 176.094 -0.166 0.000 1.125 103 V CA -0.757 61.496 62.300 -0.079 0.000 1.026 103 V CB 2.402 34.229 31.823 0.007 0.000 1.080 103 V HN 0.413 nan 8.190 nan 0.000 0.444 104 V N 3.615 123.316 119.914 -0.355 0.000 2.531 104 V HA 0.607 4.731 4.120 0.005 0.000 0.301 104 V C -0.626 175.238 176.094 -0.382 0.000 1.034 104 V CA -0.383 61.750 62.300 -0.278 0.000 0.865 104 V CB 1.340 33.036 31.823 -0.211 0.000 0.995 104 V HN 0.763 nan 8.190 nan 0.000 0.424 105 I N 3.210 123.676 120.570 -0.173 0.000 2.530 105 I HA 0.747 4.921 4.170 0.005 0.000 0.297 105 I C 0.340 176.457 176.117 -0.001 0.000 1.011 105 I CA -0.684 60.556 61.300 -0.100 0.000 1.107 105 I CB 2.038 40.001 38.000 -0.061 0.000 1.285 105 I HN 0.723 nan 8.210 nan 0.000 0.436 106 A N 5.144 127.995 122.820 0.052 0.000 2.276 106 A HA 0.635 4.958 4.320 0.005 0.000 0.316 106 A C -0.585 177.035 177.584 0.060 0.000 1.229 106 A CA -0.308 51.794 52.037 0.108 0.000 0.851 106 A CB 0.503 19.626 19.000 0.205 0.000 1.165 106 A HN 0.775 nan 8.150 nan 0.000 0.513 107 c N 1.610 120.268 118.600 0.097 0.000 2.435 107 c HA 0.775 5.348 4.570 0.005 0.000 0.333 107 c C 0.158 174.266 174.090 0.029 0.000 1.202 107 c CA -0.576 55.763 56.329 0.017 0.000 1.830 107 c CB 0.935 43.412 42.510 -0.056 0.000 2.326 107 c HN 0.897 nan 8.230 nan 0.000 0.507 108 E N 0.403 120.601 120.200 -0.002 0.000 2.317 108 E HA 0.617 4.970 4.350 0.005 0.000 0.270 108 E C -0.126 176.462 176.600 -0.020 0.000 0.885 108 E CA -0.118 56.285 56.400 0.004 0.000 0.760 108 E CB 2.338 32.049 29.700 0.018 0.000 1.227 108 E HN 1.196 nan 8.360 nan 0.000 0.434 109 G N 2.007 110.798 108.800 -0.015 0.000 2.603 109 G HA2 -0.144 3.819 3.960 0.005 0.000 0.686 109 G HA3 -0.144 3.819 3.960 0.005 0.000 0.686 109 G C -1.053 173.828 174.900 -0.032 0.000 1.286 109 G CA -0.811 44.274 45.100 -0.025 0.000 0.871 109 G HN 0.494 nan 8.290 nan 0.000 0.568 110 N N 1.145 119.825 118.700 -0.032 0.000 2.701 110 N HA 0.533 5.276 4.740 0.005 0.000 0.258 110 N C -1.757 173.735 175.510 -0.031 0.000 1.262 110 N CA -0.700 52.331 53.050 -0.031 0.000 0.780 110 N CB 1.053 39.529 38.487 -0.018 0.000 1.380 110 N HN 0.759 nan 8.380 nan 0.000 0.548 111 P HA 0.021 nan 4.420 nan 0.000 0.265 111 P C -0.654 176.596 177.300 -0.083 0.000 1.187 111 P CA 0.127 63.192 63.100 -0.059 0.000 0.766 111 P CB 0.783 32.450 31.700 -0.054 0.000 0.820 112 Q N 0.724 120.462 119.800 -0.104 0.000 2.267 112 Q HA 0.379 4.723 4.340 0.005 0.000 0.255 112 Q C -0.415 175.488 176.000 -0.161 0.000 0.923 112 Q CA -0.574 55.154 55.803 -0.125 0.000 0.925 112 Q CB 1.166 29.811 28.738 -0.155 0.000 1.195 112 Q HN 0.355 nan 8.270 nan 0.000 0.417 113 V N 2.089 121.916 119.914 -0.146 0.000 2.769 113 V HA 0.586 4.709 4.120 0.005 0.000 0.312 113 V C -2.532 173.499 176.094 -0.105 0.000 1.061 113 V CA -2.880 59.324 62.300 -0.161 0.000 0.931 113 V CB 1.443 33.127 31.823 -0.232 0.000 1.010 113 V HN 0.693 nan 8.190 nan 0.000 0.433 114 P HA 0.278 nan 4.420 nan 0.000 0.276 114 P C 0.492 177.599 177.300 -0.322 0.000 1.243 114 P CA -0.039 62.830 63.100 -0.385 0.000 0.768 114 P CB 1.309 32.567 31.700 -0.735 0.000 0.856 115 V N 0.359 120.157 119.914 -0.194 0.000 3.359 115 V HA 0.314 4.438 4.120 0.005 0.000 0.245 115 V C 0.325 176.592 176.094 0.289 0.000 1.247 115 V CA 0.545 62.889 62.300 0.073 0.000 1.145 115 V CB -0.876 31.015 31.823 0.114 0.000 0.906 115 V HN 0.588 nan 8.190 nan 0.000 0.464 116 H N -0.508 118.648 119.070 0.142 0.000 2.947 116 H HA 0.540 5.100 4.556 0.007 0.000 0.354 116 H C -1.608 173.953 175.328 0.388 0.000 1.085 116 H CA -0.929 55.328 56.048 0.349 0.000 1.253 116 H CB 1.676 31.555 29.762 0.196 0.000 1.757 116 H HN 0.152 nan 8.280 nan 0.000 0.523 117 F N 4.722 124.561 119.950 -0.185 0.000 2.466 117 F HA 0.131 4.660 4.527 0.003 0.000 0.363 117 F C 0.775 176.147 175.800 -0.714 0.000 1.109 117 F CA 0.102 57.922 58.000 -0.300 0.000 1.161 117 F CB 0.624 39.263 39.000 -0.603 0.000 1.117 117 F HN 0.812 nan 8.300 nan 0.000 0.539 118 D N 3.040 123.068 120.400 -0.619 0.000 2.289 118 D HA 0.260 4.903 4.640 0.005 0.000 0.207 118 D C 0.682 176.827 176.300 -0.259 0.000 0.966 118 D CA 1.306 55.149 54.000 -0.262 0.000 0.868 118 D CB 0.203 40.974 40.800 -0.049 0.000 0.943 118 D HN 0.753 nan 8.370 nan 0.000 0.514 119 G N 0.000 108.426 108.800 -0.623 0.000 5.446 119 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 119 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 119 G CA 0.000 44.938 45.100 -0.270 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925