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 2fs2_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSHKAWQNA HAXYENDACA KALGIDIISX DEGFAVVTXT VTAQXLNGHQ DATA SEQUENCE SCHGGQLFSL ADTAFAYACN SQGLAAVASA CTIDFLRPGF AGDTLTATAQ DATA SEQUENCE VRHQGKQTGV YDIEIVNQQQ KTVALFRGKS HR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.671 174.600 0.119 0.000 1.055 0 S CA 0.000 58.253 58.200 0.088 0.000 1.107 0 S CB 0.000 63.228 63.200 0.047 0.000 0.593 1 L N 2.376 123.647 121.223 0.079 0.000 2.034 1 L HA -0.165 4.175 4.340 0.000 0.000 0.217 1 L C 3.017 179.942 176.870 0.092 0.000 1.077 1 L CA 2.569 57.451 54.840 0.070 0.000 0.769 1 L CB -0.972 41.116 42.059 0.049 0.000 0.890 1 L HN 0.905 nan 8.230 nan 0.000 0.435 2 S N -2.253 113.508 115.700 0.101 0.000 2.453 2 S HA -0.209 4.261 4.470 0.000 0.000 0.231 2 S C 1.770 176.490 174.600 0.201 0.000 1.005 2 S CA 0.875 59.148 58.200 0.122 0.000 0.949 2 S CB -0.415 62.839 63.200 0.090 0.000 0.774 2 S HN 0.549 nan 8.310 nan 0.000 0.510 3 H N 1.951 121.080 119.070 0.098 0.000 2.363 3 H HA 0.186 4.742 4.556 0.000 0.000 0.301 3 H C 2.082 177.548 175.328 0.230 0.000 1.074 3 H CA 1.898 58.032 56.048 0.144 0.000 1.354 3 H CB -0.279 29.521 29.762 0.063 0.000 1.397 3 H HN 0.310 nan 8.280 nan 0.000 0.516 4 K N 0.849 121.297 120.400 0.079 0.000 2.026 4 K HA -0.018 4.302 4.320 0.000 0.000 0.208 4 K C 2.283 178.891 176.600 0.013 0.000 1.048 4 K CA 1.645 57.936 56.287 0.006 0.000 0.929 4 K CB -1.009 31.514 32.500 0.040 0.000 0.713 4 K HN 0.336 nan 8.250 nan 0.000 0.439 5 A N -0.277 122.579 122.820 0.060 0.000 1.883 5 A HA -0.173 4.147 4.320 0.000 0.000 0.217 5 A C 2.242 179.861 177.584 0.057 0.000 1.186 5 A CA 1.733 53.800 52.037 0.049 0.000 0.624 5 A CB -1.293 17.747 19.000 0.068 0.000 0.822 5 A HN 0.673 nan 8.150 nan 0.000 0.444 6 W N 0.781 122.055 121.300 -0.044 0.000 2.338 6 W HA -0.256 4.404 4.660 0.000 0.000 0.304 6 W C 2.349 178.838 176.519 -0.049 0.000 1.212 6 W CA 2.230 59.551 57.345 -0.041 0.000 1.264 6 W CB -0.251 29.194 29.460 -0.026 0.000 1.142 6 W HN 0.474 nan 8.180 nan 0.000 0.512 7 Q N -0.059 119.663 119.800 -0.130 0.000 2.061 7 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 7 Q C 1.957 177.791 176.000 -0.276 0.000 0.984 7 Q CA 1.753 57.375 55.803 -0.300 0.000 0.846 7 Q CB -0.682 27.979 28.738 -0.128 0.000 0.902 7 Q HN 0.325 nan 8.270 nan 0.000 0.421 8 N N 0.889 119.482 118.700 -0.178 0.000 2.037 8 N HA -0.211 4.529 4.740 0.000 0.000 0.196 8 N C 1.638 177.039 175.510 -0.182 0.000 1.034 8 N CA 1.809 54.771 53.050 -0.147 0.000 0.861 8 N CB -0.540 37.893 38.487 -0.090 0.000 1.039 8 N HN 0.305 nan 8.380 nan 0.000 0.427 9 A N -0.150 122.536 122.820 -0.222 0.000 1.897 9 A HA -0.149 4.171 4.320 0.000 0.000 0.215 9 A C 2.094 179.527 177.584 -0.252 0.000 1.181 9 A CA 1.633 53.551 52.037 -0.198 0.000 0.620 9 A CB -0.844 18.045 19.000 -0.184 0.000 0.821 9 A HN 0.432 nan 8.150 nan 0.000 0.443 10 H N 0.438 119.134 119.070 -0.622 0.000 2.353 10 H HA 0.200 4.756 4.556 0.000 0.000 0.300 10 H C 1.401 176.570 175.328 -0.265 0.000 1.090 10 H CA 0.692 56.383 56.048 -0.595 0.000 1.327 10 H CB -0.467 28.618 29.762 -1.128 0.000 1.383 10 H HN 0.498 nan 8.280 nan 0.000 0.508 14 E N 1.273 121.338 120.200 -0.226 0.000 2.106 14 E HA -0.161 4.189 4.350 0.000 0.000 0.192 14 E C 1.371 177.776 176.600 -0.325 0.000 0.984 14 E CA 1.268 57.489 56.400 -0.299 0.000 0.806 14 E CB -0.222 29.325 29.700 -0.254 0.000 0.750 14 E HN 0.586 nan 8.360 nan 0.000 0.458 15 N N 0.705 119.206 118.700 -0.332 0.000 2.142 15 N HA -0.164 4.576 4.740 0.000 0.000 0.186 15 N C 1.283 176.576 175.510 -0.363 0.000 1.023 15 N CA 0.939 53.732 53.050 -0.427 0.000 0.852 15 N CB 0.168 38.265 38.487 -0.650 0.000 0.998 15 N HN 0.040 nan 8.380 nan 0.000 0.424 16 D N 0.682 120.939 120.400 -0.239 0.000 2.144 16 D HA -0.112 4.528 4.640 0.000 0.000 0.199 16 D C 1.807 177.981 176.300 -0.211 0.000 0.984 16 D CA 0.919 54.846 54.000 -0.120 0.000 0.834 16 D CB -0.333 40.407 40.800 -0.100 0.000 0.955 16 D HN 0.378 nan 8.370 nan 0.000 0.465 17 A N 0.363 122.961 122.820 -0.369 0.000 1.898 17 A HA -0.157 4.163 4.320 0.000 0.000 0.216 17 A C 2.512 179.986 177.584 -0.184 0.000 1.181 17 A CA 1.115 52.960 52.037 -0.319 0.000 0.620 17 A CB -0.848 17.884 19.000 -0.448 0.000 0.819 17 A HN 0.340 nan 8.150 nan 0.000 0.442 18 C N -0.935 118.256 119.300 -0.182 0.000 2.422 18 C HA 0.088 4.548 4.460 0.000 0.000 0.279 18 C C 3.260 178.198 174.990 -0.087 0.000 1.305 18 C CA 0.659 59.604 59.018 -0.121 0.000 1.757 18 C CB -1.339 26.323 27.740 -0.131 0.000 1.962 18 C HN 0.697 nan 8.230 nan 0.000 0.499 19 A N 0.479 123.248 122.820 -0.086 0.000 1.873 19 A HA -0.189 4.131 4.320 0.000 0.000 0.215 19 A C 2.241 179.816 177.584 -0.014 0.000 1.186 19 A CA 1.782 53.809 52.037 -0.016 0.000 0.616 19 A CB -0.615 18.438 19.000 0.089 0.000 0.823 19 A HN 0.626 nan 8.150 nan 0.000 0.442 20 K N -0.346 120.034 120.400 -0.034 0.000 2.059 20 K HA -0.214 4.106 4.320 0.000 0.000 0.212 20 K C 2.012 178.598 176.600 -0.024 0.000 1.050 20 K CA 1.603 57.871 56.287 -0.032 0.000 0.927 20 K CB -0.313 32.155 32.500 -0.054 0.000 0.714 20 K HN 0.410 nan 8.250 nan 0.000 0.447 21 A N 0.257 123.057 122.820 -0.033 0.000 2.119 21 A HA 0.013 4.333 4.320 0.000 0.000 0.216 21 A C 1.776 179.358 177.584 -0.004 0.000 1.152 21 A CA 0.773 52.799 52.037 -0.018 0.000 0.708 21 A CB -0.082 18.904 19.000 -0.024 0.000 0.805 21 A HN 0.299 nan 8.150 nan 0.000 0.460 22 L N -1.429 119.791 121.223 -0.006 0.000 2.585 22 L HA 0.269 4.609 4.340 0.000 0.000 0.226 22 L C 1.412 178.288 176.870 0.010 0.000 1.113 22 L CA 0.512 55.356 54.840 0.006 0.000 0.876 22 L CB 0.106 42.165 42.059 0.000 0.000 1.072 22 L HN 0.479 nan 8.230 nan 0.000 0.468 23 G N 1.559 110.363 108.800 0.007 0.000 2.256 23 G HA2 -0.274 3.686 3.960 0.000 0.000 0.272 23 G HA3 -0.274 3.686 3.960 0.000 0.000 0.272 23 G C -0.104 174.803 174.900 0.011 0.000 1.076 23 G CA -0.096 45.009 45.100 0.009 0.000 0.882 23 G HN 0.274 nan 8.290 nan 0.000 0.497 24 I N 0.640 121.219 120.570 0.015 0.000 2.377 24 I HA 0.356 4.526 4.170 0.000 0.000 0.293 24 I C -0.503 175.626 176.117 0.021 0.000 0.987 24 I CA -0.761 60.553 61.300 0.024 0.000 1.185 24 I CB 1.376 39.399 38.000 0.039 0.000 1.341 24 I HN -0.013 nan 8.210 nan 0.000 0.455 25 D N 6.950 127.351 120.400 0.003 0.000 2.192 25 D HA 0.431 5.072 4.640 0.000 0.000 0.246 25 D C -0.169 176.094 176.300 -0.062 0.000 1.042 25 D CA -0.334 53.650 54.000 -0.026 0.000 0.847 25 D CB 2.503 43.290 40.800 -0.023 0.000 1.186 25 D HN 0.245 nan 8.370 nan 0.000 0.461 26 I N 2.444 122.930 120.570 -0.139 0.000 2.517 26 I HA 0.025 4.195 4.170 0.000 0.000 0.285 26 I C 1.409 177.452 176.117 -0.123 0.000 1.106 26 I CA 0.094 61.271 61.300 -0.206 0.000 1.402 26 I CB 0.654 38.432 38.000 -0.371 0.000 1.399 26 I HN 0.333 nan 8.210 nan 0.000 0.535 27 I N 3.556 124.077 120.570 -0.082 0.000 3.339 27 I HA 0.072 4.243 4.170 0.000 0.000 0.285 27 I C 0.967 177.064 176.117 -0.033 0.000 1.201 27 I CA 0.586 61.861 61.300 -0.043 0.000 1.434 27 I CB 0.200 38.194 38.000 -0.010 0.000 1.152 27 I HN 0.638 nan 8.210 nan 0.000 0.443 31 E N 0.241 120.258 120.200 -0.305 0.000 2.383 31 E HA 0.349 4.700 4.350 0.000 0.000 0.257 31 E C 0.592 177.181 176.600 -0.019 0.000 1.079 31 E CA 1.045 57.373 56.400 -0.120 0.000 0.934 31 E CB -0.334 29.344 29.700 -0.037 0.000 0.978 31 E HN 0.686 nan 8.360 nan 0.000 0.462 32 G N 4.030 112.830 108.800 0.000 0.000 2.143 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.249 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.249 32 G C -0.296 174.755 174.900 0.252 0.000 0.981 32 G CA 0.410 45.579 45.100 0.115 0.000 0.665 32 G HN 0.647 nan 8.290 nan 0.000 0.528 33 F N -1.934 118.042 119.950 0.043 0.000 2.668 33 F HA 0.887 5.414 4.527 0.000 0.000 0.309 33 F C -0.501 175.314 175.800 0.026 0.000 1.117 33 F CA -1.260 56.769 58.000 0.048 0.000 0.951 33 F CB 1.180 40.196 39.000 0.026 0.000 1.323 33 F HN 0.963 nan 8.300 nan 0.000 0.451 34 A N 1.556 124.568 122.820 0.320 0.000 2.547 34 A HA 0.749 5.069 4.320 0.000 0.000 0.297 34 A C -2.207 175.494 177.584 0.196 0.000 1.056 34 A CA -0.813 51.312 52.037 0.147 0.000 0.688 34 A CB 1.726 20.762 19.000 0.061 0.000 1.282 34 A HN 1.092 nan 8.150 nan 0.000 0.400 35 V N 2.543 122.538 119.914 0.136 0.000 2.407 35 V HA 0.631 4.751 4.120 0.000 0.000 0.291 35 V C 0.031 176.138 176.094 0.021 0.000 1.018 35 V CA -0.450 61.905 62.300 0.092 0.000 0.842 35 V CB 1.049 32.938 31.823 0.110 0.000 0.996 35 V HN 1.307 nan 8.190 nan 0.000 0.426 36 V N 2.098 122.023 119.914 0.018 0.000 2.960 36 V HA 1.016 5.137 4.120 0.000 0.000 0.315 36 V C -0.028 176.070 176.094 0.006 0.000 1.087 36 V CA -0.266 62.033 62.300 -0.002 0.000 0.982 36 V CB 2.123 33.966 31.823 0.033 0.000 1.039 36 V HN 0.877 nan 8.190 nan 0.000 0.437 40 V N 3.996 123.940 119.914 0.050 0.000 2.521 40 V HA 0.492 4.612 4.120 0.000 0.000 0.286 40 V C 1.173 177.305 176.094 0.063 0.000 1.034 40 V CA 0.005 62.340 62.300 0.059 0.000 1.045 40 V CB 0.801 32.665 31.823 0.069 0.000 0.974 40 V HN 1.107 nan 8.190 nan 0.000 0.480 41 T N 1.966 116.557 114.554 0.062 0.000 2.949 41 T HA 0.650 5.001 4.350 0.000 0.000 0.287 41 T C 1.064 175.802 174.700 0.065 0.000 1.034 41 T CA -0.143 61.992 62.100 0.057 0.000 1.018 41 T CB 1.925 70.821 68.868 0.048 0.000 1.135 41 T HN 0.651 nan 8.240 nan 0.000 0.532 42 A N 0.110 122.963 122.820 0.055 0.000 2.121 42 A HA 0.102 4.422 4.320 0.000 0.000 0.218 42 A C 1.210 178.825 177.584 0.052 0.000 1.154 42 A CA 0.719 52.789 52.037 0.055 0.000 0.679 42 A CB -0.798 18.227 19.000 0.042 0.000 0.795 42 A HN 0.830 nan 8.150 nan 0.000 0.458 46 N N 0.750 119.495 118.700 0.075 0.000 2.443 46 N HA 0.272 5.012 4.740 0.000 0.000 0.294 46 N C 1.052 176.563 175.510 0.002 0.000 1.289 46 N CA 0.067 53.135 53.050 0.030 0.000 0.966 46 N CB 0.182 38.714 38.487 0.075 0.000 1.122 46 N HN 0.626 nan 8.380 nan 0.000 0.569 47 G N -2.426 106.334 108.800 -0.066 0.000 2.534 47 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 47 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 47 G C 0.566 175.306 174.900 -0.267 0.000 1.128 47 G CA 0.329 45.317 45.100 -0.186 0.000 0.784 47 G HN 0.663 nan 8.290 nan 0.000 0.542 48 H N 0.047 119.133 119.070 0.027 0.000 2.538 48 H HA 0.135 4.691 4.556 0.000 0.000 0.286 48 H C 0.609 175.996 175.328 0.098 0.000 1.035 48 H CA 0.409 56.487 56.048 0.050 0.000 1.169 48 H CB 0.245 30.031 29.762 0.040 0.000 1.417 48 H HN 0.417 nan 8.280 nan 0.000 0.567 49 Q N 0.559 120.448 119.800 0.148 0.000 2.475 49 Q HA -0.164 4.176 4.340 0.000 0.000 0.280 49 Q C -0.298 175.863 176.000 0.267 0.000 1.234 49 Q CA 0.762 56.668 55.803 0.171 0.000 0.873 49 Q CB -1.565 27.259 28.738 0.143 0.000 1.256 49 Q HN 0.513 nan 8.270 nan 0.000 0.475 50 S N -2.262 113.546 115.700 0.181 0.000 2.671 50 S HA 0.619 5.089 4.470 0.000 0.000 0.299 50 S C 0.136 174.762 174.600 0.044 0.000 1.116 50 S CA -0.816 57.420 58.200 0.060 0.000 0.912 50 S CB 2.158 65.262 63.200 -0.159 0.000 1.130 50 S HN 0.397 nan 8.310 nan 0.000 0.501 51 C N 4.406 123.699 119.300 -0.011 0.000 2.523 51 C HA 0.143 4.603 4.460 0.000 0.000 0.406 51 C C 1.088 176.115 174.990 0.061 0.000 1.449 51 C CA -0.027 59.013 59.018 0.036 0.000 1.588 51 C CB -1.718 26.020 27.740 -0.003 0.000 2.514 51 C HN 0.981 nan 8.230 nan 0.000 0.606 52 H N 4.619 123.697 119.070 0.014 0.000 2.848 52 H HA 0.102 4.658 4.556 0.000 0.000 0.341 52 H C 1.206 176.559 175.328 0.042 0.000 1.060 52 H CA 0.182 56.234 56.048 0.007 0.000 1.444 52 H CB 0.525 30.294 29.762 0.011 0.000 1.446 52 H HN 0.837 nan 8.280 nan 0.000 0.583 53 G N 2.665 111.464 108.800 -0.002 0.000 2.562 53 G HA2 -0.323 3.638 3.960 0.000 0.000 0.223 53 G HA3 -0.323 3.638 3.960 0.000 0.000 0.223 53 G C 1.596 176.567 174.900 0.118 0.000 1.102 53 G CA 0.697 45.835 45.100 0.063 0.000 0.742 53 G HN 0.804 nan 8.290 nan 0.000 0.587 54 G N -1.093 107.671 108.800 -0.061 0.000 2.511 54 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 54 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 54 G C 1.766 176.586 174.900 -0.133 0.000 1.133 54 G CA 0.581 45.662 45.100 -0.032 0.000 0.792 54 G HN 0.354 nan 8.290 nan 0.000 0.539 55 Q N 0.009 119.508 119.800 -0.502 0.000 2.096 55 Q HA 0.156 4.496 4.340 0.000 0.000 0.197 55 Q C 2.753 178.733 176.000 -0.032 0.000 0.964 55 Q CA 0.421 56.081 55.803 -0.237 0.000 0.838 55 Q CB -0.272 28.298 28.738 -0.280 0.000 0.906 55 Q HN 0.463 nan 8.270 nan 0.000 0.444 56 L N -0.130 121.116 121.223 0.038 0.000 2.043 56 L HA -0.207 4.133 4.340 0.000 0.000 0.212 56 L C 2.334 179.331 176.870 0.212 0.000 1.075 56 L CA 1.372 56.319 54.840 0.179 0.000 0.752 56 L CB -0.537 41.735 42.059 0.355 0.000 0.891 56 L HN 0.160 nan 8.230 nan 0.000 0.432 57 F N 0.121 120.167 119.950 0.161 0.000 2.186 57 F HA -0.200 4.327 4.527 0.000 0.000 0.299 57 F C 2.539 178.310 175.800 -0.050 0.000 1.090 57 F CA 1.559 59.653 58.000 0.155 0.000 1.307 57 F CB 0.012 39.136 39.000 0.207 0.000 1.019 57 F HN -0.062 nan 8.300 nan 0.000 0.489 58 S N 0.877 116.680 115.700 0.172 0.000 2.383 58 S HA -0.145 4.325 4.470 0.000 0.000 0.227 58 S C 1.800 176.342 174.600 -0.097 0.000 1.026 58 S CA 1.161 59.389 58.200 0.046 0.000 0.981 58 S CB -0.586 62.660 63.200 0.076 0.000 0.818 58 S HN 0.412 nan 8.310 nan 0.000 0.472 59 L N 2.357 123.519 121.223 -0.102 0.000 1.994 59 L HA -0.006 4.334 4.340 0.000 0.000 0.208 59 L C 2.365 179.091 176.870 -0.240 0.000 1.071 59 L CA 2.079 56.848 54.840 -0.118 0.000 0.745 59 L CB -1.314 40.700 42.059 -0.074 0.000 0.892 59 L HN 0.226 nan 8.230 nan 0.000 0.431 60 A N -0.687 121.852 122.820 -0.469 0.000 1.883 60 A HA -0.312 4.008 4.320 0.000 0.000 0.217 60 A C 2.124 179.384 177.584 -0.540 0.000 1.186 60 A CA 2.006 53.589 52.037 -0.757 0.000 0.624 60 A CB -1.243 16.663 19.000 -1.824 0.000 0.822 60 A HN 0.604 nan 8.150 nan 0.000 0.444 61 D N -1.087 118.975 120.400 -0.564 0.000 2.133 61 D HA -0.133 4.507 4.640 0.000 0.000 0.195 61 D C 1.934 178.177 176.300 -0.095 0.000 0.997 61 D CA 2.056 55.888 54.000 -0.281 0.000 0.840 61 D CB -0.156 40.500 40.800 -0.239 0.000 0.947 61 D HN 0.398 nan 8.370 nan 0.000 0.452 62 T N -0.631 113.835 114.554 -0.147 0.000 2.812 62 T HA -0.032 4.318 4.350 0.000 0.000 0.264 62 T C 1.945 176.570 174.700 -0.125 0.000 1.042 62 T CA 1.326 63.323 62.100 -0.172 0.000 1.140 62 T CB -0.493 68.302 68.868 -0.120 0.000 0.870 62 T HN 0.261 nan 8.240 nan 0.000 0.445 63 A N 1.346 124.142 122.820 -0.041 0.000 1.940 63 A HA -0.067 4.253 4.320 0.000 0.000 0.219 63 A C 2.006 179.612 177.584 0.036 0.000 1.176 63 A CA 1.560 53.628 52.037 0.052 0.000 0.631 63 A CB -0.953 18.050 19.000 0.005 0.000 0.814 63 A HN 0.527 nan 8.150 nan 0.000 0.446 64 F N 1.157 121.000 119.950 -0.178 0.000 2.075 64 F HA -0.028 4.500 4.527 0.000 0.000 0.297 64 F C 2.465 178.095 175.800 -0.283 0.000 1.113 64 F CA 1.275 59.131 58.000 -0.239 0.000 1.218 64 F CB -0.778 38.030 39.000 -0.320 0.000 0.984 64 F HN 0.241 nan 8.300 nan 0.000 0.472 65 A N -0.167 122.260 122.820 -0.654 0.000 1.917 65 A HA -0.270 4.050 4.320 0.000 0.000 0.219 65 A C 2.233 179.512 177.584 -0.509 0.000 1.182 65 A CA 2.070 53.684 52.037 -0.706 0.000 0.633 65 A CB -1.821 16.888 19.000 -0.485 0.000 0.819 65 A HN 0.653 nan 8.150 nan 0.000 0.448 66 Y N -0.521 119.610 120.300 -0.282 0.000 2.242 66 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 66 Y C 2.918 178.697 175.900 -0.201 0.000 1.137 66 Y CA 0.689 58.664 58.100 -0.210 0.000 1.181 66 Y CB -0.174 38.200 38.460 -0.143 0.000 0.989 66 Y HN 0.379 nan 8.280 nan 0.000 0.527 67 A N -0.758 122.041 122.820 -0.035 0.000 1.933 67 A HA -0.202 4.118 4.320 0.000 0.000 0.218 67 A C 2.237 179.798 177.584 -0.038 0.000 1.175 67 A CA 1.644 53.697 52.037 0.027 0.000 0.628 67 A CB -1.402 17.726 19.000 0.213 0.000 0.814 67 A HN 0.574 nan 8.150 nan 0.000 0.444 68 C N -0.058 119.047 119.300 -0.325 0.000 2.418 68 C HA -0.139 4.321 4.460 0.000 0.000 0.280 68 C C 2.615 177.505 174.990 -0.168 0.000 1.223 68 C CA 1.244 60.075 59.018 -0.311 0.000 1.736 68 C CB -1.532 25.824 27.740 -0.640 0.000 2.056 68 C HN 0.672 nan 8.230 nan 0.000 0.459 69 N N 1.676 120.257 118.700 -0.197 0.000 2.184 69 N HA -0.146 4.594 4.740 0.000 0.000 0.190 69 N C 1.839 177.306 175.510 -0.073 0.000 1.011 69 N CA 1.894 54.870 53.050 -0.123 0.000 0.867 69 N CB -0.782 37.633 38.487 -0.119 0.000 0.993 69 N HN 0.745 nan 8.380 nan 0.000 0.433 70 S N 0.649 116.311 115.700 -0.064 0.000 2.420 70 S HA -0.197 4.273 4.470 0.000 0.000 0.237 70 S C 1.267 175.827 174.600 -0.067 0.000 1.023 70 S CA 1.096 59.247 58.200 -0.082 0.000 0.991 70 S CB -0.293 62.837 63.200 -0.118 0.000 0.792 70 S HN 0.658 nan 8.310 nan 0.000 0.488 71 Q N -0.309 119.462 119.800 -0.048 0.000 2.115 71 Q HA 0.457 4.798 4.340 0.000 0.000 0.249 71 Q C 0.762 176.741 176.000 -0.035 0.000 0.830 71 Q CA -0.057 55.726 55.803 -0.035 0.000 1.104 71 Q CB -0.055 28.675 28.738 -0.014 0.000 1.207 71 Q HN 0.578 nan 8.270 nan 0.000 0.464 72 G N 1.798 110.568 108.800 -0.050 0.000 2.305 72 G HA2 -0.260 3.701 3.960 0.000 0.000 0.287 72 G HA3 -0.260 3.701 3.960 0.000 0.000 0.287 72 G C -0.028 174.844 174.900 -0.046 0.000 1.036 72 G CA 0.476 45.545 45.100 -0.051 0.000 0.887 72 G HN 0.480 nan 8.290 nan 0.000 0.505 73 L N 0.219 121.409 121.223 -0.055 0.000 2.732 73 L HA 0.562 4.903 4.340 0.000 0.000 0.246 73 L C 1.158 177.981 176.870 -0.078 0.000 1.407 73 L CA -0.429 54.389 54.840 -0.037 0.000 0.861 73 L CB 0.639 42.701 42.059 0.005 0.000 1.161 73 L HN 0.413 nan 8.230 nan 0.000 0.510 74 A N 1.284 124.049 122.820 -0.090 0.000 2.584 74 A HA 0.516 4.836 4.320 0.000 0.000 0.239 74 A C 0.464 178.007 177.584 -0.069 0.000 1.043 74 A CA 0.870 52.838 52.037 -0.116 0.000 0.756 74 A CB 0.117 19.064 19.000 -0.089 0.000 0.963 74 A HN 0.633 nan 8.150 nan 0.000 0.511 75 A N 1.825 124.586 122.820 -0.098 0.000 2.609 75 A HA 0.737 5.057 4.320 0.000 0.000 0.291 75 A C -0.351 177.296 177.584 0.105 0.000 1.096 75 A CA 0.062 52.115 52.037 0.027 0.000 0.684 75 A CB 0.947 19.968 19.000 0.036 0.000 1.282 75 A HN 2.205 nan 8.150 nan 0.000 0.412 76 V N -1.908 118.131 119.914 0.208 0.000 3.019 76 V HA 0.942 5.062 4.120 0.000 0.000 0.317 76 V C 0.407 176.649 176.094 0.246 0.000 1.094 76 V CA -0.522 61.920 62.300 0.237 0.000 1.000 76 V CB 1.281 33.184 31.823 0.134 0.000 1.060 76 V HN 2.023 nan 8.190 nan 0.000 0.443 77 A N 1.501 124.386 122.820 0.107 0.000 2.362 77 A HA 0.592 4.912 4.320 0.000 0.000 0.276 77 A C 1.152 178.760 177.584 0.041 0.000 1.153 77 A CA 0.237 52.238 52.037 -0.060 0.000 0.813 77 A CB 0.821 19.668 19.000 -0.256 0.000 1.081 77 A HN 1.713 nan 8.150 nan 0.000 0.507 78 S N 1.693 117.433 115.700 0.066 0.000 2.492 78 S HA 0.516 4.986 4.470 0.000 0.000 0.218 78 S C 0.605 175.235 174.600 0.051 0.000 1.016 78 S CA 0.749 58.991 58.200 0.070 0.000 0.916 78 S CB -0.080 63.196 63.200 0.128 0.000 0.791 78 S HN 1.995 nan 8.310 nan 0.000 0.513 79 A N -0.566 122.277 122.820 0.038 0.000 2.606 79 A HA 0.722 5.043 4.320 0.000 0.000 0.293 79 A C -1.238 176.365 177.584 0.031 0.000 1.082 79 A CA -0.579 51.481 52.037 0.039 0.000 0.685 79 A CB 1.361 20.384 19.000 0.038 0.000 1.284 79 A HN 0.651 nan 8.150 nan 0.000 0.408 80 C N 0.492 119.827 119.300 0.058 0.000 2.891 80 C HA 0.840 5.301 4.460 0.000 0.000 0.342 80 C C -0.442 174.577 174.990 0.048 0.000 1.126 80 C CA 0.085 59.146 59.018 0.073 0.000 1.322 80 C CB 1.052 28.903 27.740 0.185 0.000 1.763 80 C HN 1.000 nan 8.230 nan 0.000 0.491 81 T N 5.641 120.195 114.554 0.000 0.000 2.856 81 T HA 0.731 5.081 4.350 0.000 0.000 0.283 81 T C -0.883 173.687 174.700 -0.216 0.000 1.008 81 T CA -0.228 61.826 62.100 -0.078 0.000 0.997 81 T CB 0.924 69.753 68.868 -0.066 0.000 0.992 81 T HN 0.571 nan 8.240 nan 0.000 0.454 82 I N 2.317 122.659 120.570 -0.379 0.000 2.534 82 I HA 0.344 4.514 4.170 0.000 0.000 0.288 82 I C -0.834 174.834 176.117 -0.748 0.000 1.077 82 I CA -0.866 59.933 61.300 -0.835 0.000 1.051 82 I CB 2.250 39.565 38.000 -1.142 0.000 1.234 82 I HN 0.464 nan 8.210 nan 0.000 0.425 83 D N 6.361 126.352 120.400 -0.681 0.000 2.233 83 D HA 0.372 5.012 4.640 0.000 0.000 0.240 83 D C -0.956 175.004 176.300 -0.567 0.000 1.074 83 D CA -0.148 53.570 54.000 -0.470 0.000 0.838 83 D CB 1.933 42.584 40.800 -0.249 0.000 1.124 83 D HN 0.187 nan 8.370 nan 0.000 0.475 84 F N 2.051 121.909 119.950 -0.153 0.000 2.391 84 F HA 0.209 4.736 4.527 0.000 0.000 0.359 84 F C 1.508 177.256 175.800 -0.085 0.000 1.122 84 F CA -0.604 57.322 58.000 -0.123 0.000 1.120 84 F CB 1.256 40.194 39.000 -0.103 0.000 1.142 84 F HN 0.196 nan 8.300 nan 0.000 0.483 85 L N 2.485 123.757 121.223 0.082 0.000 2.425 85 L HA 0.345 4.686 4.340 0.000 0.000 0.215 85 L C 0.398 177.293 176.870 0.041 0.000 1.065 85 L CA 0.358 55.223 54.840 0.042 0.000 0.842 85 L CB 0.079 42.145 42.059 0.012 0.000 1.033 85 L HN 0.496 nan 8.230 nan 0.000 0.474 86 R N -0.500 120.021 120.500 0.035 0.000 2.643 86 R HA 0.419 4.759 4.340 0.000 0.000 0.269 86 R C -2.732 173.523 176.300 -0.075 0.000 1.037 86 R CA -1.638 54.460 56.100 -0.002 0.000 0.894 86 R CB 1.600 31.907 30.300 0.011 0.000 1.238 86 R HN -0.236 nan 8.270 nan 0.000 0.459 87 P HA 0.180 nan 4.420 nan 0.000 0.274 87 P C -0.485 176.462 177.300 -0.588 0.000 1.237 87 P CA -0.496 62.336 63.100 -0.446 0.000 0.793 87 P CB 0.730 32.015 31.700 -0.691 0.000 0.977 88 G N 1.037 109.567 108.800 -0.450 0.000 2.370 88 G HA2 0.548 4.508 3.960 0.000 0.000 0.317 88 G HA3 0.548 4.508 3.960 0.000 0.000 0.317 88 G C -1.023 173.665 174.900 -0.354 0.000 1.162 88 G CA -0.376 44.533 45.100 -0.318 0.000 0.922 88 G HN 0.264 nan 8.290 nan 0.000 0.454 89 F N 1.604 121.584 119.950 0.049 0.000 2.378 89 F HA 0.565 5.092 4.527 0.000 0.000 0.325 89 F C 1.177 177.002 175.800 0.042 0.000 1.097 89 F CA -0.690 57.337 58.000 0.044 0.000 1.079 89 F CB 1.461 40.483 39.000 0.037 0.000 1.240 89 F HN 0.603 nan 8.300 nan 0.000 0.519 90 A N 1.259 124.240 122.820 0.268 0.000 2.587 90 A HA 0.331 4.651 4.320 0.000 0.000 0.235 90 A C 1.356 179.022 177.584 0.137 0.000 1.044 90 A CA 0.726 52.856 52.037 0.156 0.000 0.754 90 A CB -1.051 18.021 19.000 0.121 0.000 0.968 90 A HN 1.585 nan 8.150 nan 0.000 0.509 91 G N 1.883 110.741 108.800 0.096 0.000 2.220 91 G HA2 -0.251 3.710 3.960 0.000 0.000 0.269 91 G HA3 -0.251 3.710 3.960 0.000 0.000 0.269 91 G C 0.025 174.975 174.900 0.083 0.000 0.977 91 G CA 0.681 45.828 45.100 0.078 0.000 0.634 91 G HN 0.931 nan 8.290 nan 0.000 0.539 92 D N 0.787 121.252 120.400 0.108 0.000 2.362 92 D HA 0.504 5.144 4.640 0.000 0.000 0.242 92 D C 0.516 176.854 176.300 0.064 0.000 1.132 92 D CA 0.657 54.713 54.000 0.094 0.000 0.907 92 D CB 0.844 41.708 40.800 0.108 0.000 1.195 92 D HN 0.069 nan 8.370 nan 0.000 0.429 93 T N 2.068 116.653 114.554 0.053 0.000 2.758 93 T HA 0.437 4.787 4.350 0.000 0.000 0.285 93 T C 0.011 174.734 174.700 0.038 0.000 0.981 93 T CA -0.605 61.519 62.100 0.039 0.000 0.965 93 T CB 0.385 69.273 68.868 0.033 0.000 0.927 93 T HN 0.055 nan 8.240 nan 0.000 0.448 94 L N 3.181 124.424 121.223 0.033 0.000 2.329 94 L HA 0.537 4.878 4.340 0.000 0.000 0.279 94 L C 0.159 177.044 176.870 0.025 0.000 1.014 94 L CA -0.757 54.102 54.840 0.032 0.000 0.814 94 L CB 1.868 43.946 42.059 0.033 0.000 1.257 94 L HN 0.562 nan 8.230 nan 0.000 0.424 95 T N 2.267 116.836 114.554 0.025 0.000 2.786 95 T HA 0.592 4.942 4.350 0.000 0.000 0.283 95 T C -0.203 174.509 174.700 0.020 0.000 0.992 95 T CA -0.450 61.662 62.100 0.020 0.000 0.954 95 T CB 1.644 70.525 68.868 0.021 0.000 0.934 95 T HN 0.640 nan 8.240 nan 0.000 0.440 96 A N 3.182 126.008 122.820 0.011 0.000 2.271 96 A HA 0.675 4.996 4.320 0.000 0.000 0.317 96 A C 0.267 177.863 177.584 0.020 0.000 1.245 96 A CA -0.685 51.351 52.037 -0.002 0.000 0.857 96 A CB 0.440 19.410 19.000 -0.051 0.000 1.175 96 A HN 0.687 nan 8.150 nan 0.000 0.512 97 T N 2.258 116.830 114.554 0.031 0.000 2.767 97 T HA 0.614 4.964 4.350 0.000 0.000 0.284 97 T C 0.167 174.915 174.700 0.079 0.000 0.973 97 T CA 0.053 62.189 62.100 0.059 0.000 0.996 97 T CB 1.331 70.217 68.868 0.031 0.000 0.927 97 T HN 1.002 nan 8.240 nan 0.000 0.456 98 A N 3.128 126.029 122.820 0.134 0.000 2.340 98 A HA 0.814 5.134 4.320 0.000 0.000 0.331 98 A C -0.484 177.249 177.584 0.249 0.000 1.140 98 A CA -0.746 51.402 52.037 0.186 0.000 0.801 98 A CB 1.499 20.619 19.000 0.200 0.000 1.234 98 A HN 0.615 nan 8.150 nan 0.000 0.469 99 Q N 1.299 121.248 119.800 0.248 0.000 2.263 99 Q HA 0.434 4.774 4.340 0.000 0.000 0.262 99 Q C -1.456 174.572 176.000 0.046 0.000 0.984 99 Q CA -0.441 55.463 55.803 0.168 0.000 0.813 99 Q CB 1.847 30.618 28.738 0.056 0.000 1.299 99 Q HN 1.114 nan 8.270 nan 0.000 0.428 100 V N 5.605 125.460 119.914 -0.097 0.000 2.585 100 V HA 0.270 4.390 4.120 0.000 0.000 0.296 100 V C 0.188 176.115 176.094 -0.279 0.000 1.035 100 V CA 0.453 62.417 62.300 -0.559 0.000 1.084 100 V CB 0.636 32.159 31.823 -0.499 0.000 0.953 100 V HN 0.882 nan 8.190 nan 0.000 0.483 101 R N 3.603 123.938 120.500 -0.275 0.000 2.221 101 R HA 0.247 4.588 4.340 0.000 0.000 0.195 101 R C 0.126 176.417 176.300 -0.014 0.000 0.956 101 R CA 0.413 56.456 56.100 -0.095 0.000 1.064 101 R CB -0.033 30.243 30.300 -0.040 0.000 1.049 101 R HN 0.910 nan 8.270 nan 0.000 0.534 102 H N -0.285 118.682 119.070 -0.171 0.000 2.974 102 H HA 0.412 4.968 4.556 0.000 0.000 0.366 102 H C -1.650 173.609 175.328 -0.115 0.000 1.155 102 H CA -0.610 55.373 56.048 -0.107 0.000 1.186 102 H CB 1.746 31.472 29.762 -0.060 0.000 1.799 102 H HN -0.291 nan 8.280 nan 0.000 0.541 103 Q N 3.487 122.903 119.800 -0.641 0.000 2.337 103 Q HA 0.482 4.822 4.340 0.000 0.000 0.264 103 Q C -0.478 175.180 176.000 -0.571 0.000 1.007 103 Q CA -0.213 55.345 55.803 -0.408 0.000 0.727 103 Q CB 1.522 30.137 28.738 -0.205 0.000 1.256 103 Q HN 0.926 nan 8.270 nan 0.000 0.467 104 G N 2.063 110.631 108.800 -0.388 0.000 2.531 104 G HA2 0.183 4.143 3.960 0.000 0.000 0.253 104 G HA3 0.183 4.143 3.960 0.000 0.000 0.253 104 G C 0.086 174.940 174.900 -0.075 0.000 1.439 104 G CA -0.331 44.672 45.100 -0.162 0.000 1.056 104 G HN 0.591 nan 8.290 nan 0.000 0.555 105 K N -0.940 119.444 120.400 -0.027 0.000 2.076 105 K HA 0.048 4.368 4.320 0.000 0.000 0.204 105 K C 2.465 179.048 176.600 -0.028 0.000 1.051 105 K CA 1.397 57.672 56.287 -0.021 0.000 0.949 105 K CB 0.095 32.593 32.500 -0.003 0.000 0.726 105 K HN 0.452 nan 8.250 nan 0.000 0.443 106 Q N -0.842 118.926 119.800 -0.053 0.000 2.322 106 Q HA 0.110 4.450 4.340 0.000 0.000 0.250 106 Q C 0.011 175.884 176.000 -0.210 0.000 0.853 106 Q CA 0.314 56.045 55.803 -0.120 0.000 0.951 106 Q CB 1.493 30.141 28.738 -0.149 0.000 1.114 106 Q HN 0.223 nan 8.270 nan 0.000 0.523 107 T N -2.590 111.893 114.554 -0.119 0.000 2.883 107 T HA 0.831 5.182 4.350 0.000 0.000 0.296 107 T C -0.145 174.605 174.700 0.083 0.000 1.117 107 T CA -0.451 61.614 62.100 -0.057 0.000 1.006 107 T CB 2.183 71.009 68.868 -0.070 0.000 1.191 107 T HN 0.133 nan 8.240 nan 0.000 0.508 108 G N -0.402 108.509 108.800 0.185 0.000 2.695 108 G HA2 0.644 4.605 3.960 0.000 0.000 0.290 108 G HA3 0.644 4.605 3.960 0.000 0.000 0.290 108 G C -1.863 173.211 174.900 0.290 0.000 1.410 108 G CA -0.801 44.444 45.100 0.243 0.000 0.844 108 G HN 0.963 nan 8.290 nan 0.000 0.478 109 V N 0.170 120.198 119.914 0.190 0.000 2.638 109 V HA 0.591 4.711 4.120 0.000 0.000 0.306 109 V C -1.526 174.567 176.094 -0.001 0.000 1.052 109 V CA -0.715 61.686 62.300 0.168 0.000 0.885 109 V CB 1.573 33.452 31.823 0.094 0.000 0.999 109 V HN 0.679 nan 8.190 nan 0.000 0.424 110 Y N 1.268 121.638 120.300 0.116 0.000 2.425 110 Y HA 0.617 5.167 4.550 0.000 0.000 0.344 110 Y C -0.253 175.696 175.900 0.081 0.000 0.969 110 Y CA -0.876 57.309 58.100 0.140 0.000 1.052 110 Y CB 2.022 40.651 38.460 0.282 0.000 1.215 110 Y HN 0.563 nan 8.280 nan 0.000 0.451 111 D N 2.765 123.273 120.400 0.180 0.000 2.192 111 D HA 0.585 5.225 4.640 0.000 0.000 0.246 111 D C -1.056 175.332 176.300 0.146 0.000 1.042 111 D CA -0.136 53.943 54.000 0.131 0.000 0.847 111 D CB 1.721 42.562 40.800 0.069 0.000 1.186 111 D HN 0.297 nan 8.370 nan 0.000 0.461 112 I N 1.232 121.888 120.570 0.143 0.000 2.498 112 I HA 0.266 4.436 4.170 0.000 0.000 0.290 112 I C -0.146 176.066 176.117 0.158 0.000 1.032 112 I CA -0.666 60.693 61.300 0.098 0.000 1.073 112 I CB 2.141 40.103 38.000 -0.063 0.000 1.251 112 I HN 0.171 nan 8.210 nan 0.000 0.426 113 E N 6.377 126.638 120.200 0.102 0.000 2.187 113 E HA 0.632 4.982 4.350 0.000 0.000 0.268 113 E C -1.399 175.256 176.600 0.092 0.000 0.896 113 E CA -0.571 55.892 56.400 0.106 0.000 0.766 113 E CB 1.434 31.165 29.700 0.052 0.000 1.142 113 E HN 0.484 nan 8.360 nan 0.000 0.408 114 I N 5.152 125.798 120.570 0.127 0.000 2.377 114 I HA 0.349 4.519 4.170 0.000 0.000 0.293 114 I C -0.241 175.918 176.117 0.070 0.000 0.987 114 I CA -1.012 60.344 61.300 0.094 0.000 1.185 114 I CB 1.534 39.620 38.000 0.143 0.000 1.341 114 I HN 0.372 nan 8.210 nan 0.000 0.455 115 V N 2.888 122.831 119.914 0.048 0.000 3.001 115 V HA 0.643 4.764 4.120 0.000 0.000 0.314 115 V C -0.573 175.545 176.094 0.039 0.000 1.099 115 V CA -0.795 61.529 62.300 0.040 0.000 0.989 115 V CB 1.871 33.712 31.823 0.029 0.000 1.040 115 V HN 0.846 nan 8.190 nan 0.000 0.434 116 N N 2.292 121.016 118.700 0.041 0.000 2.418 116 N HA 0.204 4.945 4.740 0.000 0.000 0.283 116 N C 0.960 176.495 175.510 0.041 0.000 1.267 116 N CA -0.065 53.012 53.050 0.046 0.000 0.975 116 N CB 0.137 38.660 38.487 0.060 0.000 1.167 116 N HN 0.831 nan 8.380 nan 0.000 0.581 117 Q N -1.032 118.795 119.800 0.045 0.000 2.437 117 Q HA -0.144 4.196 4.340 0.000 0.000 0.210 117 Q C 0.163 176.184 176.000 0.035 0.000 0.972 117 Q CA 1.411 57.237 55.803 0.037 0.000 0.903 117 Q CB -0.513 28.247 28.738 0.038 0.000 0.967 117 Q HN 0.803 nan 8.270 nan 0.000 0.486 118 Q N 0.552 120.376 119.800 0.041 0.000 2.280 118 Q HA 0.070 4.410 4.340 0.000 0.000 0.202 118 Q C -0.270 175.747 176.000 0.029 0.000 0.903 118 Q CA -0.065 55.759 55.803 0.035 0.000 0.948 118 Q CB 0.401 29.164 28.738 0.041 0.000 1.058 118 Q HN 0.335 nan 8.270 nan 0.000 0.493 119 Q N -0.548 119.269 119.800 0.028 0.000 2.452 119 Q HA -0.172 4.168 4.340 0.000 0.000 0.248 119 Q C -0.609 175.405 176.000 0.023 0.000 0.874 119 Q CA 1.147 56.963 55.803 0.022 0.000 1.208 119 Q CB -1.584 27.163 28.738 0.015 0.000 1.569 119 Q HN 0.421 nan 8.270 nan 0.000 0.579 120 K N 1.295 121.714 120.400 0.031 0.000 2.174 120 K HA 0.352 4.672 4.320 0.000 0.000 0.275 120 K C 0.269 176.888 176.600 0.031 0.000 1.015 120 K CA -0.230 56.075 56.287 0.031 0.000 0.933 120 K CB 0.751 33.275 32.500 0.040 0.000 1.025 120 K HN -0.064 nan 8.250 nan 0.000 0.463 121 T N 1.845 116.414 114.554 0.026 0.000 2.799 121 T HA 0.055 4.405 4.350 0.000 0.000 0.296 121 T C 1.505 176.223 174.700 0.029 0.000 0.947 121 T CA -0.302 61.814 62.100 0.026 0.000 1.141 121 T CB 0.737 69.614 68.868 0.015 0.000 0.891 121 T HN 0.256 nan 8.240 nan 0.000 0.533 122 V N 2.240 122.179 119.914 0.041 0.000 2.672 122 V HA 0.425 4.545 4.120 0.000 0.000 0.242 122 V C 0.949 177.077 176.094 0.056 0.000 1.059 122 V CA 1.059 63.387 62.300 0.047 0.000 1.081 122 V CB -0.003 31.851 31.823 0.051 0.000 0.752 122 V HN 1.007 nan 8.190 nan 0.000 0.472 123 A N -0.341 122.511 122.820 0.054 0.000 2.574 123 A HA 0.762 5.082 4.320 0.000 0.000 0.297 123 A C -1.515 176.043 177.584 -0.042 0.000 1.062 123 A CA -0.447 51.559 52.037 -0.052 0.000 0.686 123 A CB 1.367 20.356 19.000 -0.018 0.000 1.285 123 A HN 0.180 nan 8.150 nan 0.000 0.403 124 L N 1.309 122.407 121.223 -0.208 0.000 2.322 124 L HA 0.695 5.035 4.340 0.000 0.000 0.281 124 L C -1.317 175.366 176.870 -0.311 0.000 1.014 124 L CA -0.352 54.419 54.840 -0.116 0.000 0.815 124 L CB 1.404 43.401 42.059 -0.103 0.000 1.247 124 L HN 0.642 nan 8.230 nan 0.000 0.421 125 F N 1.496 121.368 119.950 -0.130 0.000 2.508 125 F HA 0.637 5.164 4.527 0.000 0.000 0.325 125 F C 0.118 175.865 175.800 -0.088 0.000 1.090 125 F CA -0.758 57.158 58.000 -0.140 0.000 0.945 125 F CB 1.908 40.809 39.000 -0.166 0.000 1.156 125 F HN 0.337 nan 8.300 nan 0.000 0.463 126 R N 0.910 121.459 120.500 0.082 0.000 2.480 126 R HA 0.735 5.075 4.340 0.000 0.000 0.306 126 R C -0.711 175.620 176.300 0.051 0.000 0.958 126 R CA -0.515 55.626 56.100 0.070 0.000 0.861 126 R CB 1.490 31.805 30.300 0.024 0.000 1.171 126 R HN 0.889 nan 8.270 nan 0.000 0.445 127 G N 2.722 111.544 108.800 0.037 0.000 2.416 127 G HA2 0.359 4.319 3.960 0.000 0.000 0.329 127 G HA3 0.359 4.319 3.960 0.000 0.000 0.329 127 G C -1.403 173.516 174.900 0.031 0.000 1.173 127 G CA -0.626 44.443 45.100 -0.053 0.000 0.929 127 G HN 0.487 nan 8.290 nan 0.000 0.475 128 K N 0.489 120.902 120.400 0.021 0.000 2.235 128 K HA 0.580 4.900 4.320 0.000 0.000 0.266 128 K C 0.224 176.890 176.600 0.109 0.000 0.980 128 K CA -0.447 55.898 56.287 0.097 0.000 0.849 128 K CB 1.114 33.662 32.500 0.080 0.000 1.098 128 K HN 0.588 nan 8.250 nan 0.000 0.445 129 S N 2.624 118.454 115.700 0.216 0.000 2.648 129 S HA 0.440 4.910 4.470 0.000 0.000 0.305 129 S C -0.966 173.779 174.600 0.241 0.000 1.094 129 S CA -0.875 57.482 58.200 0.261 0.000 0.983 129 S CB 1.169 64.635 63.200 0.443 0.000 1.101 129 S HN 0.702 nan 8.310 nan 0.000 0.514 130 H N 0.977 120.144 119.070 0.161 0.000 2.906 130 H HA 0.615 5.171 4.556 0.000 0.000 0.324 130 H C -0.378 175.011 175.328 0.101 0.000 0.973 130 H CA -0.170 55.948 56.048 0.118 0.000 1.321 130 H CB 0.758 30.573 29.762 0.089 0.000 1.535 130 H HN 0.856 nan 8.280 nan 0.000 0.518 131 R N 0.000 120.561 120.500 0.102 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.161 56.100 0.102 0.000 0.921 131 R CB 0.000 30.389 30.300 0.147 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535