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 1vzz_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM FADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE ILVMRFDEHG RIQTMQAYWS EVNLSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.512 175.510 0.004 0.000 1.280 2 N CA 0.000 53.064 53.050 0.023 0.000 0.885 2 N CB 0.000 38.492 38.487 0.009 0.000 1.341 3 L N -2.479 118.734 121.223 -0.018 0.000 3.046 3 L HA -0.101 4.239 4.340 0.000 0.000 0.428 3 L C -2.390 174.449 176.870 -0.052 0.000 3.389 3 L CA 1.278 56.093 54.840 -0.041 0.000 2.254 3 L CB -2.051 39.971 42.059 -0.061 0.000 2.715 3 L HN 0.636 nan 8.230 nan 0.000 0.833 4 P HA 0.323 nan 4.420 nan 0.000 0.276 4 P C -0.679 176.562 177.300 -0.099 0.000 1.235 4 P CA 0.517 63.532 63.100 -0.141 0.000 0.772 4 P CB 1.034 32.547 31.700 -0.311 0.000 0.871 5 T N -0.193 114.314 114.554 -0.078 0.000 2.726 5 T HA 0.342 4.692 4.350 0.000 0.000 0.294 5 T C 1.477 176.139 174.700 -0.064 0.000 1.013 5 T CA -0.041 62.040 62.100 -0.032 0.000 0.996 5 T CB 0.405 69.266 68.868 -0.012 0.000 1.016 5 T HN 0.271 nan 8.240 nan 0.000 0.529 6 A N 0.489 123.285 122.820 -0.041 0.000 1.873 6 A HA -0.178 4.142 4.320 0.000 0.000 0.218 6 A C 2.505 180.037 177.584 -0.087 0.000 1.193 6 A CA 2.067 54.041 52.037 -0.105 0.000 0.629 6 A CB -1.276 17.634 19.000 -0.150 0.000 0.826 6 A HN 0.938 nan 8.150 nan 0.000 0.447 7 Q N -0.798 118.967 119.800 -0.058 0.000 2.084 7 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 7 Q C 2.045 177.994 176.000 -0.085 0.000 0.978 7 Q CA 1.681 57.450 55.803 -0.057 0.000 0.844 7 Q CB -0.236 28.480 28.738 -0.036 0.000 0.898 7 Q HN 0.789 nan 8.270 nan 0.000 0.426 8 E N 0.027 120.163 120.200 -0.106 0.000 2.110 8 E HA -0.152 4.198 4.350 0.000 0.000 0.193 8 E C 2.104 178.561 176.600 -0.237 0.000 0.988 8 E CA 1.129 57.437 56.400 -0.153 0.000 0.804 8 E CB 0.061 29.668 29.700 -0.156 0.000 0.745 8 E HN 0.108 nan 8.360 nan 0.000 0.458 9 V N 1.374 121.134 119.914 -0.257 0.000 2.295 9 V HA -0.314 3.806 4.120 0.000 0.000 0.246 9 V C 2.227 178.219 176.094 -0.170 0.000 1.049 9 V CA 1.919 64.025 62.300 -0.323 0.000 1.024 9 V CB -0.535 31.178 31.823 -0.184 0.000 0.648 9 V HN 0.276 nan 8.190 nan 0.000 0.447 10 Q N 0.059 119.796 119.800 -0.106 0.000 2.077 10 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 10 Q C 2.375 178.342 176.000 -0.055 0.000 0.989 10 Q CA 1.934 57.703 55.803 -0.057 0.000 0.853 10 Q CB -0.635 28.075 28.738 -0.047 0.000 0.907 10 Q HN 0.720 nan 8.270 nan 0.000 0.418 11 G N 0.471 109.223 108.800 -0.080 0.000 2.402 11 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 11 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 11 G C 1.377 176.237 174.900 -0.066 0.000 1.162 11 G CA 0.469 45.529 45.100 -0.067 0.000 0.777 11 G HN 0.154 nan 8.290 nan 0.000 0.539 12 L N -0.210 120.940 121.223 -0.122 0.000 2.027 12 L HA 0.011 4.351 4.340 0.000 0.000 0.206 12 L C 3.073 179.976 176.870 0.056 0.000 1.074 12 L CA 1.014 55.803 54.840 -0.084 0.000 0.745 12 L CB -0.291 41.576 42.059 -0.320 0.000 0.898 12 L HN 0.197 nan 8.230 nan 0.000 0.433 13 M N -0.879 118.762 119.600 0.069 0.000 2.229 13 M HA -0.132 4.348 4.480 0.000 0.000 0.264 13 M C 2.468 178.816 176.300 0.079 0.000 1.063 13 M CA 1.545 56.911 55.300 0.111 0.000 1.114 13 M CB -0.443 32.215 32.600 0.097 0.000 1.387 13 M HN 0.313 nan 8.290 nan 0.000 0.420 14 A N 0.464 123.304 122.820 0.034 0.000 1.898 14 A HA -0.175 4.145 4.320 0.000 0.000 0.216 14 A C 2.173 179.762 177.584 0.009 0.000 1.181 14 A CA 1.681 53.727 52.037 0.015 0.000 0.620 14 A CB -0.672 18.327 19.000 -0.001 0.000 0.819 14 A HN 0.461 nan 8.150 nan 0.000 0.442 15 R N -1.930 118.578 120.500 0.014 0.000 2.092 15 R HA -0.186 4.154 4.340 0.000 0.000 0.231 15 R C 2.040 178.337 176.300 -0.004 0.000 1.119 15 R CA 1.786 57.884 56.100 -0.002 0.000 0.970 15 R CB -0.527 29.773 30.300 -0.002 0.000 0.864 15 R HN 0.608 nan 8.270 nan 0.000 0.440 16 Y N 1.296 121.547 120.300 -0.081 0.000 2.081 16 Y HA -0.289 4.262 4.550 0.001 0.000 0.280 16 Y C 1.949 177.762 175.900 -0.146 0.000 1.163 16 Y CA 1.837 59.868 58.100 -0.114 0.000 1.135 16 Y CB -0.226 38.164 38.460 -0.116 0.000 0.970 16 Y HN 0.015 nan 8.280 nan 0.000 0.498 17 I N 0.543 121.047 120.570 -0.110 0.000 2.194 17 I HA -0.286 3.884 4.170 0.000 0.000 0.246 17 I C 2.343 178.333 176.117 -0.212 0.000 1.093 17 I CA 1.791 62.952 61.300 -0.232 0.000 1.355 17 I CB -1.413 36.505 38.000 -0.137 0.000 1.046 17 I HN 0.313 nan 8.210 nan 0.000 0.413 18 E N 0.936 121.053 120.200 -0.139 0.000 2.077 18 E HA -0.151 4.200 4.350 0.000 0.000 0.193 18 E C 2.358 178.870 176.600 -0.147 0.000 0.989 18 E CA 1.010 57.344 56.400 -0.110 0.000 0.800 18 E CB -0.309 29.349 29.700 -0.071 0.000 0.746 18 E HN 0.417 nan 8.360 nan 0.000 0.452 19 L N -0.657 120.446 121.223 -0.200 0.000 2.056 19 L HA -0.157 4.183 4.340 0.000 0.000 0.207 19 L C 2.324 179.031 176.870 -0.271 0.000 1.078 19 L CA 0.771 55.480 54.840 -0.219 0.000 0.749 19 L CB -0.459 41.456 42.059 -0.241 0.000 0.901 19 L HN 0.078 nan 8.230 nan 0.000 0.433 20 V N 0.072 119.744 119.914 -0.403 0.000 2.343 20 V HA -0.318 3.802 4.120 0.000 0.000 0.247 20 V C 2.190 178.179 176.094 -0.174 0.000 1.051 20 V CA 2.144 64.239 62.300 -0.341 0.000 1.036 20 V CB -0.462 31.102 31.823 -0.432 0.000 0.654 20 V HN 0.478 nan 8.190 nan 0.000 0.451 21 D N 0.380 120.690 120.400 -0.150 0.000 2.104 21 D HA -0.163 4.477 4.640 0.000 0.000 0.194 21 D C 1.948 178.208 176.300 -0.067 0.000 0.994 21 D CA 1.882 55.833 54.000 -0.081 0.000 0.830 21 D CB -0.051 40.709 40.800 -0.066 0.000 0.959 21 D HN 0.396 nan 8.370 nan 0.000 0.452 22 V N -3.316 116.550 119.914 -0.079 0.000 3.129 22 V HA 0.334 4.454 4.120 0.000 0.000 0.259 22 V C 1.674 177.733 176.094 -0.059 0.000 1.116 22 V CA 0.776 63.040 62.300 -0.059 0.000 1.127 22 V CB -0.573 31.216 31.823 -0.057 0.000 0.742 22 V HN 0.331 nan 8.190 nan 0.000 0.474 23 G N 0.742 109.494 108.800 -0.081 0.000 2.149 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.235 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.235 23 G C -0.074 174.785 174.900 -0.068 0.000 1.018 23 G CA 0.314 45.372 45.100 -0.070 0.000 0.728 23 G HN 0.630 nan 8.290 nan 0.000 0.508 24 D N 0.437 120.784 120.400 -0.088 0.000 2.508 24 D HA 0.332 4.973 4.640 0.000 0.000 0.224 24 D C 1.938 178.187 176.300 -0.085 0.000 1.171 24 D CA -0.474 53.484 54.000 -0.071 0.000 1.006 24 D CB -0.343 40.417 40.800 -0.067 0.000 1.073 24 D HN 0.376 nan 8.370 nan 0.000 0.513 25 I N 1.741 122.276 120.570 -0.059 0.000 2.151 25 I HA -0.307 3.863 4.170 0.000 0.000 0.243 25 I C 2.083 178.185 176.117 -0.025 0.000 1.080 25 I CA 1.176 62.449 61.300 -0.046 0.000 1.339 25 I CB -0.004 38.004 38.000 0.014 0.000 1.039 25 I HN 0.372 nan 8.210 nan 0.000 0.409 26 E N 0.777 120.975 120.200 -0.004 0.000 2.150 26 E HA -0.176 4.175 4.350 0.000 0.000 0.193 26 E C 2.273 178.881 176.600 0.013 0.000 0.985 26 E CA 1.184 57.593 56.400 0.016 0.000 0.814 26 E CB -0.157 29.553 29.700 0.016 0.000 0.752 26 E HN 0.550 nan 8.360 nan 0.000 0.466 27 A N 1.125 123.937 122.820 -0.013 0.000 1.968 27 A HA -0.078 4.243 4.320 0.000 0.000 0.217 27 A C 2.121 179.696 177.584 -0.014 0.000 1.169 27 A CA 0.613 52.642 52.037 -0.014 0.000 0.638 27 A CB -0.332 18.647 19.000 -0.035 0.000 0.812 27 A HN 0.092 nan 8.150 nan 0.000 0.446 28 I N -0.498 120.038 120.570 -0.058 0.000 2.163 28 I HA -0.191 3.979 4.170 0.000 0.000 0.240 28 I C 2.330 178.531 176.117 0.141 0.000 1.081 28 I CA 1.102 62.359 61.300 -0.072 0.000 1.353 28 I CB -0.418 37.370 38.000 -0.354 0.000 1.054 28 I HN 0.130 nan 8.210 nan 0.000 0.407 29 V N 0.472 120.467 119.914 0.135 0.000 2.324 29 V HA -0.342 3.778 4.120 0.000 0.000 0.250 29 V C 2.456 178.703 176.094 0.255 0.000 1.060 29 V CA 2.025 64.474 62.300 0.249 0.000 1.042 29 V CB -0.749 31.160 31.823 0.143 0.000 0.650 29 V HN 0.443 nan 8.190 nan 0.000 0.450 30 Q N -0.655 119.232 119.800 0.146 0.000 2.170 30 Q HA -0.113 4.228 4.340 0.000 0.000 0.203 30 Q C 2.074 178.143 176.000 0.116 0.000 0.976 30 Q CA 1.650 57.520 55.803 0.112 0.000 0.858 30 Q CB -0.331 28.445 28.738 0.064 0.000 0.907 30 Q HN 0.609 nan 8.270 nan 0.000 0.433 31 M N -0.864 118.797 119.600 0.102 0.000 2.460 31 M HA -0.030 4.451 4.480 0.000 0.000 0.263 31 M C -0.370 175.902 176.300 -0.047 0.000 1.071 31 M CA 0.390 55.702 55.300 0.020 0.000 1.096 31 M CB 0.129 32.704 32.600 -0.042 0.000 1.408 31 M HN 0.022 nan 8.290 nan 0.000 0.463 32 F N 0.313 120.310 119.950 0.079 0.000 2.375 32 F HA 0.425 4.952 4.527 -0.000 0.000 0.333 32 F C 0.873 176.708 175.800 0.057 0.000 1.104 32 F CA -1.210 56.825 58.000 0.059 0.000 1.149 32 F CB 0.535 39.581 39.000 0.077 0.000 1.190 32 F HN -0.079 nan 8.300 nan 0.000 0.533 33 A N 2.385 125.353 122.820 0.246 0.000 2.483 33 A HA 0.066 4.386 4.320 0.000 0.000 0.238 33 A C 1.431 179.109 177.584 0.157 0.000 1.070 33 A CA 0.015 52.151 52.037 0.165 0.000 0.770 33 A CB -0.056 19.028 19.000 0.140 0.000 1.008 33 A HN 0.902 nan 8.150 nan 0.000 0.497 34 D N 1.223 121.685 120.400 0.102 0.000 2.190 34 D HA -0.220 4.421 4.640 0.000 0.000 0.200 34 D C 0.169 176.515 176.300 0.077 0.000 0.992 34 D CA 1.589 55.638 54.000 0.081 0.000 0.854 34 D CB -0.134 40.695 40.800 0.048 0.000 0.936 34 D HN 0.672 nan 8.370 nan 0.000 0.462 35 D N 0.311 120.759 120.400 0.081 0.000 2.559 35 D HA 0.316 4.957 4.640 0.000 0.000 0.234 35 D C 0.391 176.743 176.300 0.086 0.000 1.226 35 D CA -0.566 53.481 54.000 0.079 0.000 0.830 35 D CB -0.050 40.793 40.800 0.072 0.000 1.028 35 D HN 0.241 nan 8.370 nan 0.000 0.492 36 A N 0.811 123.689 122.820 0.096 0.000 2.429 36 A HA 0.504 4.824 4.320 0.000 0.000 0.242 36 A C 0.705 178.279 177.584 -0.016 0.000 1.088 36 A CA 0.112 52.208 52.037 0.098 0.000 0.784 36 A CB 0.138 19.305 19.000 0.278 0.000 1.038 36 A HN 0.383 nan 8.150 nan 0.000 0.501 37 T N -1.723 112.794 114.554 -0.063 0.000 2.863 37 T HA 0.644 4.994 4.350 0.000 0.000 0.285 37 T C -0.749 173.838 174.700 -0.189 0.000 1.009 37 T CA -0.696 61.262 62.100 -0.237 0.000 0.989 37 T CB 1.311 69.987 68.868 -0.321 0.000 1.004 37 T HN 0.696 nan 8.240 nan 0.000 0.455 38 V N 2.235 121.972 119.914 -0.295 0.000 2.656 38 V HA 0.538 4.658 4.120 0.000 0.000 0.307 38 V C -0.662 175.247 176.094 -0.308 0.000 1.051 38 V CA -0.814 61.328 62.300 -0.264 0.000 0.893 38 V CB 1.949 33.533 31.823 -0.399 0.000 0.999 38 V HN 1.036 nan 8.190 nan 0.000 0.426 39 E N 3.120 123.202 120.200 -0.197 0.000 2.235 39 E HA 0.477 4.827 4.350 0.000 0.000 0.252 39 E C -1.539 174.978 176.600 -0.139 0.000 0.886 39 E CA -0.442 55.847 56.400 -0.185 0.000 0.767 39 E CB 1.818 31.491 29.700 -0.047 0.000 1.205 39 E HN 0.574 nan 8.360 nan 0.000 0.421 40 D N 4.111 124.392 120.400 -0.198 0.000 2.375 40 D HA 0.178 4.818 4.640 0.000 0.000 0.241 40 D C -2.613 173.734 176.300 0.078 0.000 1.361 40 D CA -1.842 52.177 54.000 0.031 0.000 0.995 40 D CB 1.637 42.553 40.800 0.193 0.000 1.312 40 D HN 0.132 nan 8.370 nan 0.000 0.576 41 P HA 0.217 nan 4.420 nan 0.000 0.274 41 P C -0.014 177.064 177.300 -0.369 0.000 1.231 41 P CA -0.564 62.217 63.100 -0.533 0.000 0.790 41 P CB 0.643 31.522 31.700 -1.369 0.000 0.951 42 F N 1.452 121.095 119.950 -0.511 0.000 2.578 42 F HA 0.339 4.865 4.527 -0.001 0.000 0.376 42 F C 1.433 177.017 175.800 -0.360 0.000 1.085 42 F CA 2.019 59.727 58.000 -0.486 0.000 1.260 42 F CB -0.085 38.411 39.000 -0.839 0.000 1.095 42 F HN 0.728 nan 8.300 nan 0.000 0.573 43 G N 3.376 111.577 108.800 -0.998 0.000 2.316 43 G HA2 -0.189 3.771 3.960 0.000 0.000 0.203 43 G HA3 -0.189 3.771 3.960 0.000 0.000 0.203 43 G C -0.019 174.601 174.900 -0.467 0.000 0.999 43 G CA -0.156 44.517 45.100 -0.711 0.000 0.649 43 G HN 0.699 nan 8.290 nan 0.000 0.489 44 Q N 1.193 120.748 119.800 -0.409 0.000 2.212 44 Q HA 0.623 4.963 4.340 0.000 0.000 0.238 44 Q C -2.319 173.520 176.000 -0.268 0.000 0.955 44 Q CA -1.687 53.942 55.803 -0.289 0.000 0.906 44 Q CB 0.801 29.389 28.738 -0.251 0.000 1.215 44 Q HN 0.198 nan 8.270 nan 0.000 0.478 45 P HA 0.067 nan 4.420 nan 0.000 0.264 45 P C -2.450 174.739 177.300 -0.184 0.000 1.183 45 P CA -0.618 62.389 63.100 -0.156 0.000 0.763 45 P CB 0.037 31.673 31.700 -0.106 0.000 0.807 46 P HA 0.197 nan 4.420 nan 0.000 0.271 46 P C -0.410 176.714 177.300 -0.294 0.000 1.218 46 P CA 0.258 63.194 63.100 -0.274 0.000 0.780 46 P CB 0.499 32.017 31.700 -0.303 0.000 0.901 47 I N 3.216 123.554 120.570 -0.386 0.000 2.339 47 I HA 0.219 4.390 4.170 0.000 0.000 0.290 47 I C 0.076 175.997 176.117 -0.327 0.000 0.994 47 I CA -0.653 60.479 61.300 -0.280 0.000 1.191 47 I CB 0.744 38.533 38.000 -0.351 0.000 1.343 47 I HN 0.406 nan 8.210 nan 0.000 0.458 48 H N 4.295 123.300 119.070 -0.108 0.000 2.473 48 H HA 0.690 5.246 4.556 0.000 0.000 0.327 48 H C 0.447 175.739 175.328 -0.061 0.000 1.105 48 H CA -0.084 55.919 56.048 -0.076 0.000 1.280 48 H CB 1.483 31.215 29.762 -0.050 0.000 1.450 48 H HN 0.822 nan 8.280 nan 0.000 0.492 49 G N 1.433 110.268 108.800 0.058 0.000 2.716 49 G HA2 -0.246 3.715 3.960 0.000 0.000 0.686 49 G HA3 -0.246 3.715 3.960 0.000 0.000 0.686 49 G C 0.662 175.564 174.900 0.003 0.000 1.337 49 G CA -0.369 44.754 45.100 0.038 0.000 0.829 49 G HN 0.721 nan 8.290 nan 0.000 0.599 50 R N 0.258 120.774 120.500 0.027 0.000 2.105 50 R HA -0.100 4.240 4.340 0.000 0.000 0.239 50 R C 2.499 178.824 176.300 0.041 0.000 1.135 50 R CA 1.872 57.994 56.100 0.037 0.000 0.967 50 R CB -0.122 30.220 30.300 0.069 0.000 0.861 50 R HN 0.786 nan 8.270 nan 0.000 0.442 51 E N 0.963 121.186 120.200 0.037 0.000 2.051 51 E HA -0.249 4.102 4.350 0.000 0.000 0.192 51 E C 1.889 178.514 176.600 0.041 0.000 0.991 51 E CA 1.288 57.712 56.400 0.040 0.000 0.799 51 E CB 0.110 29.829 29.700 0.031 0.000 0.748 51 E HN 0.372 nan 8.360 nan 0.000 0.449 52 Q N 0.058 119.874 119.800 0.027 0.000 2.119 52 Q HA -0.125 4.215 4.340 0.000 0.000 0.201 52 Q C 2.335 178.350 176.000 0.025 0.000 0.972 52 Q CA 1.348 57.163 55.803 0.020 0.000 0.847 52 Q CB -0.008 28.731 28.738 0.001 0.000 0.903 52 Q HN 0.433 nan 8.270 nan 0.000 0.433 53 I N 0.280 120.847 120.570 -0.005 0.000 2.252 53 I HA -0.241 3.930 4.170 0.000 0.000 0.245 53 I C 2.370 178.610 176.117 0.206 0.000 1.102 53 I CA 0.826 62.130 61.300 0.006 0.000 1.385 53 I CB -0.350 37.539 38.000 -0.184 0.000 1.064 53 I HN 0.148 nan 8.210 nan 0.000 0.414 54 A N 0.842 123.761 122.820 0.164 0.000 1.902 54 A HA -0.150 4.170 4.320 0.000 0.000 0.217 54 A C 2.551 180.230 177.584 0.157 0.000 1.181 54 A CA 1.794 53.943 52.037 0.186 0.000 0.623 54 A CB -0.788 18.280 19.000 0.113 0.000 0.818 54 A HN 0.420 nan 8.150 nan 0.000 0.443 55 A N -1.077 121.813 122.820 0.116 0.000 1.933 55 A HA -0.038 4.282 4.320 0.000 0.000 0.218 55 A C 2.020 179.666 177.584 0.103 0.000 1.175 55 A CA 1.652 53.743 52.037 0.090 0.000 0.628 55 A CB -0.709 18.334 19.000 0.072 0.000 0.814 55 A HN 0.690 nan 8.150 nan 0.000 0.444 56 F N -0.446 119.475 119.950 -0.049 0.000 2.051 56 F HA -0.193 4.334 4.527 0.000 0.000 0.296 56 F C 2.118 177.838 175.800 -0.133 0.000 1.122 56 F CA 1.755 59.673 58.000 -0.136 0.000 1.201 56 F CB -0.753 38.085 39.000 -0.270 0.000 0.978 56 F HN 0.290 nan 8.300 nan 0.000 0.472 57 Y N 0.339 120.565 120.300 -0.123 0.000 2.224 57 Y HA -0.164 4.386 4.550 0.001 0.000 0.289 57 Y C 2.784 178.587 175.900 -0.161 0.000 1.146 57 Y CA 1.897 59.870 58.100 -0.212 0.000 1.182 57 Y CB -0.809 37.642 38.460 -0.016 0.000 0.983 57 Y HN 0.066 nan 8.280 nan 0.000 0.524 58 R N 0.320 120.857 120.500 0.063 0.000 2.096 58 R HA -0.199 4.141 4.340 0.000 0.000 0.235 58 R C 2.014 178.298 176.300 -0.027 0.000 1.127 58 R CA 1.709 57.825 56.100 0.026 0.000 0.968 58 R CB -0.104 30.221 30.300 0.041 0.000 0.861 58 R HN 0.433 nan 8.270 nan 0.000 0.440 59 Q N -1.161 118.597 119.800 -0.071 0.000 2.046 59 Q HA -0.062 4.279 4.340 0.000 0.000 0.200 59 Q C 2.093 178.017 176.000 -0.127 0.000 0.975 59 Q CA 1.470 57.223 55.803 -0.083 0.000 0.836 59 Q CB -0.125 28.565 28.738 -0.080 0.000 0.896 59 Q HN 0.522 nan 8.270 nan 0.000 0.428 60 G N 0.391 109.043 108.800 -0.246 0.000 2.394 60 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 60 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 60 G C 1.258 176.089 174.900 -0.115 0.000 1.176 60 G CA 0.335 45.295 45.100 -0.233 0.000 0.786 60 G HN 0.118 nan 8.290 nan 0.000 0.533 61 L N 1.130 122.311 121.223 -0.069 0.000 2.554 61 L HA 0.240 4.580 4.340 0.000 0.000 0.225 61 L C 1.978 178.839 176.870 -0.016 0.000 1.104 61 L CA 0.384 55.211 54.840 -0.022 0.000 0.866 61 L CB -1.276 40.790 42.059 0.013 0.000 1.047 61 L HN 0.190 nan 8.230 nan 0.000 0.468 66 V N 2.478 122.390 119.914 -0.003 0.000 2.668 66 V HA 0.481 4.601 4.120 0.000 0.000 0.304 66 V C -0.576 175.515 176.094 -0.004 0.000 1.071 66 V CA -0.847 61.451 62.300 -0.003 0.000 0.894 66 V CB 2.498 34.316 31.823 -0.009 0.000 1.008 66 V HN 0.046 nan 8.190 nan 0.000 0.425 67 R N 2.536 123.039 120.500 0.005 0.000 2.664 67 R HA 0.922 5.262 4.340 0.000 0.000 0.286 67 R C -0.621 175.695 176.300 0.027 0.000 0.967 67 R CA -0.634 55.471 56.100 0.008 0.000 0.933 67 R CB 2.310 32.616 30.300 0.011 0.000 1.146 67 R HN 0.823 nan 8.270 nan 0.000 0.468 68 A N 1.237 124.074 122.820 0.028 0.000 2.520 68 A HA 0.672 4.992 4.320 0.000 0.000 0.298 68 A C -1.003 176.614 177.584 0.055 0.000 1.051 68 A CA -0.752 51.329 52.037 0.073 0.000 0.690 68 A CB 1.131 20.167 19.000 0.060 0.000 1.281 68 A HN 0.969 nan 8.150 nan 0.000 0.402 69 C N 0.815 120.181 119.300 0.110 0.000 3.170 69 C HA 0.774 5.234 4.460 0.000 0.000 0.319 69 C C -0.634 174.443 174.990 0.145 0.000 1.260 69 C CA -1.006 58.062 59.018 0.083 0.000 1.374 69 C CB -0.128 27.647 27.740 0.059 0.000 1.739 69 C HN 0.953 nan 8.230 nan 0.000 0.479 70 L N 2.420 123.708 121.223 0.108 0.000 2.426 70 L HA 0.391 4.732 4.340 0.000 0.000 0.271 70 L C 1.588 178.528 176.870 0.117 0.000 1.169 70 L CA 0.653 55.578 54.840 0.141 0.000 0.836 70 L CB 1.449 43.561 42.059 0.089 0.000 1.112 70 L HN 1.047 nan 8.230 nan 0.000 0.465 71 T N -2.154 112.475 114.554 0.126 0.000 3.044 71 T HA 0.426 4.777 4.350 0.000 0.000 0.260 71 T C 0.349 175.088 174.700 0.065 0.000 1.019 71 T CA 0.044 62.194 62.100 0.082 0.000 0.921 71 T CB 0.478 69.390 68.868 0.073 0.000 1.053 71 T HN 0.741 nan 8.240 nan 0.000 0.533 72 G N 1.811 110.655 108.800 0.073 0.000 2.576 72 G HA2 0.609 4.569 3.960 0.000 0.000 0.290 72 G HA3 0.609 4.569 3.960 0.000 0.000 0.290 72 G C -3.343 171.590 174.900 0.055 0.000 1.442 72 G CA -1.214 43.919 45.100 0.055 0.000 0.792 72 G HN 0.011 nan 8.290 nan 0.000 0.491 73 P HA 0.391 nan 4.420 nan 0.000 0.274 73 P C 0.002 177.323 177.300 0.036 0.000 1.246 73 P CA -0.283 62.836 63.100 0.032 0.000 0.795 73 P CB 1.438 33.148 31.700 0.018 0.000 1.006 74 V N 2.845 122.777 119.914 0.030 0.000 2.614 74 V HA 0.116 4.236 4.120 0.000 0.000 0.291 74 V C 0.946 177.046 176.094 0.011 0.000 1.049 74 V CA 0.149 62.467 62.300 0.030 0.000 1.038 74 V CB -0.155 31.681 31.823 0.022 0.000 0.980 74 V HN 0.469 nan 8.190 nan 0.000 0.481 75 R N 3.534 124.041 120.500 0.011 0.000 2.215 75 R HA 0.668 5.008 4.340 0.000 0.000 0.336 75 R C -0.077 176.210 176.300 -0.022 0.000 0.996 75 R CA 0.100 56.194 56.100 -0.010 0.000 0.847 75 R CB 1.284 31.579 30.300 -0.008 0.000 1.127 75 R HN 0.898 nan 8.270 nan 0.000 0.465 76 A N 1.654 124.441 122.820 -0.055 0.000 2.311 76 A HA 0.803 5.123 4.320 0.000 0.000 0.334 76 A C -0.372 177.123 177.584 -0.148 0.000 1.139 76 A CA -0.481 51.508 52.037 -0.080 0.000 0.830 76 A CB 1.254 20.196 19.000 -0.096 0.000 1.234 76 A HN 0.635 nan 8.150 nan 0.000 0.483 77 S N -1.066 114.547 115.700 -0.145 0.000 2.786 77 S HA 0.475 4.945 4.470 0.000 0.000 0.307 77 S C 0.199 174.636 174.600 -0.271 0.000 1.121 77 S CA -0.533 57.551 58.200 -0.193 0.000 0.975 77 S CB 0.561 63.726 63.200 -0.057 0.000 1.220 77 S HN 0.708 nan 8.310 nan 0.000 0.550 78 H N 1.045 120.116 119.070 0.001 0.000 2.586 78 H HA 0.175 4.731 4.556 0.000 0.000 0.273 78 H C 0.582 175.910 175.328 -0.001 0.000 0.997 78 H CA 0.253 56.297 56.048 -0.005 0.000 1.177 78 H CB -0.104 29.654 29.762 -0.007 0.000 1.471 78 H HN 0.669 nan 8.280 nan 0.000 0.538 79 N N -0.686 118.065 118.700 0.085 0.000 2.275 79 N HA 0.156 4.896 4.740 0.000 0.000 0.236 79 N C 0.782 176.326 175.510 0.057 0.000 1.154 79 N CA 0.262 53.351 53.050 0.064 0.000 0.866 79 N CB 1.004 39.524 38.487 0.054 0.000 1.093 79 N HN 0.072 nan 8.380 nan 0.000 0.515 80 G N 0.115 108.946 108.800 0.052 0.000 2.137 80 G HA2 -0.260 3.700 3.960 0.000 0.000 0.237 80 G HA3 -0.260 3.700 3.960 0.000 0.000 0.237 80 G C -0.086 174.922 174.900 0.180 0.000 1.002 80 G CA 0.050 45.202 45.100 0.087 0.000 0.702 80 G HN 0.466 nan 8.290 nan 0.000 0.515 81 C N -0.947 118.421 119.300 0.114 0.000 2.630 81 C HA 1.065 5.525 4.460 0.000 0.000 0.346 81 C C 0.840 175.887 174.990 0.095 0.000 1.245 81 C CA 0.239 59.330 59.018 0.121 0.000 1.804 81 C CB 1.508 29.280 27.740 0.053 0.000 2.279 81 C HN 1.412 nan 8.230 nan 0.000 0.498 82 G N -0.455 108.402 108.800 0.095 0.000 2.576 82 G HA2 0.815 4.775 3.960 0.000 0.000 0.290 82 G HA3 0.815 4.775 3.960 0.000 0.000 0.290 82 G C -2.003 172.929 174.900 0.054 0.000 1.442 82 G CA 0.151 45.291 45.100 0.068 0.000 0.792 82 G HN 1.312 nan 8.290 nan 0.000 0.491 83 A N 0.144 122.992 122.820 0.046 0.000 2.520 83 A HA 0.923 5.243 4.320 0.000 0.000 0.298 83 A C -0.492 177.138 177.584 0.078 0.000 1.051 83 A CA -0.256 51.816 52.037 0.058 0.000 0.690 83 A CB 1.646 20.661 19.000 0.026 0.000 1.281 83 A HN 2.002 nan 8.150 nan 0.000 0.402 84 M N 1.351 121.029 119.600 0.131 0.000 2.470 84 M HA 0.773 5.253 4.480 0.000 0.000 0.285 84 M C -3.251 173.207 176.300 0.263 0.000 1.213 84 M CA -1.722 53.676 55.300 0.163 0.000 0.901 84 M CB 2.991 35.681 32.600 0.150 0.000 1.718 84 M HN 0.354 nan 8.290 nan 0.000 0.469 85 P HA 0.673 nan 4.420 nan 0.000 0.299 85 P C -1.787 175.714 177.300 0.334 0.000 1.323 85 P CA -0.200 63.026 63.100 0.209 0.000 0.896 85 P CB 1.276 33.038 31.700 0.104 0.000 1.081 86 F N -0.493 119.500 119.950 0.072 0.000 2.741 86 F HA 0.736 5.264 4.527 0.001 0.000 0.313 86 F C -1.389 174.436 175.800 0.041 0.000 1.153 86 F CA -1.432 56.604 58.000 0.061 0.000 0.931 86 F CB 1.568 40.618 39.000 0.083 0.000 1.335 86 F HN 0.294 nan 8.300 nan 0.000 0.460 87 R N 1.615 122.214 120.500 0.165 0.000 2.686 87 R HA 0.855 5.195 4.340 0.000 0.000 0.286 87 R C -2.272 174.102 176.300 0.124 0.000 0.969 87 R CA -0.800 55.313 56.100 0.023 0.000 0.898 87 R CB 2.288 32.602 30.300 0.023 0.000 1.183 87 R HN 0.743 nan 8.270 nan 0.000 0.456 88 V N 2.978 122.905 119.914 0.021 0.000 2.555 88 V HA 0.395 4.515 4.120 0.000 0.000 0.302 88 V C -0.584 175.504 176.094 -0.009 0.000 1.038 88 V CA -0.756 61.572 62.300 0.047 0.000 0.887 88 V CB 1.823 33.656 31.823 0.017 0.000 0.991 88 V HN 0.819 nan 8.190 nan 0.000 0.434 89 E N 5.619 125.824 120.200 0.008 0.000 2.165 89 E HA 0.627 4.977 4.350 0.000 0.000 0.266 89 E C -0.689 175.912 176.600 0.003 0.000 0.889 89 E CA -0.544 55.857 56.400 0.002 0.000 0.756 89 E CB 1.838 31.546 29.700 0.013 0.000 1.131 89 E HN 0.678 nan 8.360 nan 0.000 0.411 90 M N 0.043 119.646 119.600 0.004 0.000 2.719 90 M HA 0.591 5.071 4.480 0.000 0.000 0.291 90 M C -1.123 175.209 176.300 0.053 0.000 1.264 90 M CA -1.169 54.141 55.300 0.017 0.000 0.811 90 M CB 1.172 33.769 32.600 -0.005 0.000 1.756 90 M HN 0.104 nan 8.290 nan 0.000 0.464 91 V N 1.739 121.696 119.914 0.072 0.000 2.304 91 V HA 0.305 4.426 4.120 0.000 0.000 0.278 91 V C -1.649 174.550 176.094 0.175 0.000 1.018 91 V CA -0.169 62.188 62.300 0.096 0.000 0.814 91 V CB 0.862 32.717 31.823 0.054 0.000 1.021 91 V HN 0.835 nan 8.190 nan 0.000 0.440 92 W N 5.746 127.036 121.300 -0.016 0.000 2.314 92 W HA 0.445 5.105 4.660 0.001 0.000 0.310 92 W C 0.722 177.237 176.519 -0.006 0.000 1.075 92 W CA -1.178 56.160 57.345 -0.011 0.000 1.253 92 W CB 0.316 29.770 29.460 -0.011 0.000 1.238 92 W HN 0.828 nan 8.180 nan 0.000 0.440 93 N N 4.149 122.733 118.700 -0.193 0.000 2.747 93 N HA -0.214 4.527 4.740 0.000 0.000 0.249 93 N C 0.928 176.336 175.510 -0.169 0.000 1.107 93 N CA 0.839 53.700 53.050 -0.316 0.000 0.707 93 N CB -1.140 36.943 38.487 -0.673 0.000 1.054 93 N HN 1.111 nan 8.380 nan 0.000 0.555 94 G N -0.065 108.695 108.800 -0.066 0.000 2.155 94 G HA2 -0.363 3.597 3.960 0.000 0.000 0.257 94 G HA3 -0.363 3.597 3.960 0.000 0.000 0.257 94 G C -0.238 174.640 174.900 -0.036 0.000 0.983 94 G CA 0.842 45.918 45.100 -0.040 0.000 0.676 94 G HN 0.593 nan 8.290 nan 0.000 0.528 95 Q N 0.438 120.219 119.800 -0.032 0.000 2.353 95 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 95 Q C -2.608 173.419 176.000 0.044 0.000 1.045 95 Q CA -2.474 53.322 55.803 -0.012 0.000 0.811 95 Q CB 2.814 31.522 28.738 -0.049 0.000 1.305 95 Q HN 0.189 nan 8.270 nan 0.000 0.447 96 P HA 0.106 nan 4.420 nan 0.000 0.276 96 P C -0.928 176.410 177.300 0.064 0.000 1.243 96 P CA -0.087 63.042 63.100 0.047 0.000 0.768 96 P CB 0.639 32.356 31.700 0.028 0.000 0.856 97 C N 3.080 122.423 119.300 0.072 0.000 2.889 97 C HA 0.851 5.311 4.460 0.000 0.000 0.307 97 C C 0.169 175.171 174.990 0.021 0.000 1.251 97 C CA -0.179 58.880 59.018 0.068 0.000 1.593 97 C CB 1.970 29.780 27.740 0.117 0.000 2.104 97 C HN 0.674 nan 8.230 nan 0.000 0.476 98 A N 1.899 124.720 122.820 0.002 0.000 2.386 98 A HA 0.875 5.195 4.320 0.000 0.000 0.311 98 A C -1.453 176.089 177.584 -0.069 0.000 1.068 98 A CA -0.394 51.626 52.037 -0.027 0.000 0.743 98 A CB 1.052 20.045 19.000 -0.011 0.000 1.258 98 A HN 0.930 nan 8.150 nan 0.000 0.429 99 L N 2.098 123.248 121.223 -0.123 0.000 2.406 99 L HA 0.421 4.761 4.340 0.000 0.000 0.272 99 L C -1.498 175.240 176.870 -0.220 0.000 0.980 99 L CA -0.722 53.993 54.840 -0.208 0.000 0.831 99 L CB 1.752 43.580 42.059 -0.385 0.000 1.253 99 L HN 0.669 nan 8.230 nan 0.000 0.406 100 D N 4.074 124.379 120.400 -0.159 0.000 2.249 100 D HA 0.501 5.141 4.640 0.000 0.000 0.246 100 D C -0.462 175.713 176.300 -0.209 0.000 1.114 100 D CA 0.112 54.016 54.000 -0.160 0.000 0.854 100 D CB 2.301 43.065 40.800 -0.061 0.000 1.132 100 D HN 0.141 nan 8.370 nan 0.000 0.461 101 V N 2.512 122.179 119.914 -0.413 0.000 3.078 101 V HA 0.524 4.644 4.120 0.000 0.000 0.311 101 V C -0.144 175.757 176.094 -0.321 0.000 1.138 101 V CA -0.857 61.197 62.300 -0.409 0.000 1.007 101 V CB 2.644 33.956 31.823 -0.851 0.000 1.045 101 V HN 0.377 nan 8.190 nan 0.000 0.432 102 I N 2.646 123.230 120.570 0.022 0.000 2.478 102 I HA 0.440 4.610 4.170 0.000 0.000 0.287 102 I C -1.104 175.223 176.117 0.351 0.000 1.042 102 I CA -0.324 61.084 61.300 0.181 0.000 1.067 102 I CB 1.837 39.917 38.000 0.133 0.000 1.233 102 I HN 0.332 nan 8.210 nan 0.000 0.431 103 L N 6.942 128.427 121.223 0.435 0.000 2.309 103 L HA 0.617 4.957 4.340 0.000 0.000 0.282 103 L C -0.795 176.197 176.870 0.203 0.000 1.036 103 L CA -0.859 54.195 54.840 0.357 0.000 0.806 103 L CB 2.050 44.322 42.059 0.354 0.000 1.220 103 L HN 0.249 nan 8.230 nan 0.000 0.429 104 V N 4.571 124.577 119.914 0.154 0.000 2.487 104 V HA 0.524 4.644 4.120 0.000 0.000 0.298 104 V C -0.073 176.015 176.094 -0.009 0.000 1.028 104 V CA -0.419 61.928 62.300 0.080 0.000 0.860 104 V CB 1.808 33.699 31.823 0.113 0.000 0.991 104 V HN 0.738 nan 8.190 nan 0.000 0.427 105 M N 4.397 123.963 119.600 -0.057 0.000 2.572 105 M HA 0.636 5.117 4.480 0.000 0.000 0.299 105 M C -0.655 175.546 176.300 -0.165 0.000 1.205 105 M CA -0.624 54.554 55.300 -0.202 0.000 0.876 105 M CB 3.103 35.442 32.600 -0.435 0.000 1.728 105 M HN 0.556 nan 8.290 nan 0.000 0.458 106 R N 1.632 121.984 120.500 -0.246 0.000 2.476 106 R HA 0.644 4.984 4.340 0.000 0.000 0.305 106 R C -1.935 174.232 176.300 -0.221 0.000 0.965 106 R CA -0.303 55.734 56.100 -0.106 0.000 0.867 106 R CB 1.218 31.493 30.300 -0.042 0.000 1.176 106 R HN 0.534 nan 8.270 nan 0.000 0.447 107 F N 1.821 121.755 119.950 -0.026 0.000 2.408 107 F HA 0.281 4.809 4.527 0.000 0.000 0.325 107 F C 0.803 176.601 175.800 -0.003 0.000 1.082 107 F CA -0.210 57.775 58.000 -0.024 0.000 1.032 107 F CB 0.979 39.955 39.000 -0.040 0.000 1.259 107 F HN 0.606 nan 8.300 nan 0.000 0.503 108 D N -0.716 119.811 120.400 0.212 0.000 2.549 108 D HA 0.128 4.768 4.640 0.000 0.000 0.270 108 D C 0.515 176.844 176.300 0.049 0.000 1.181 108 D CA -0.557 53.517 54.000 0.123 0.000 1.070 108 D CB 0.120 41.015 40.800 0.158 0.000 1.154 108 D HN 0.538 nan 8.370 nan 0.000 0.602 109 E N -0.707 119.438 120.200 -0.093 0.000 2.515 109 E HA -0.173 4.177 4.350 0.000 0.000 0.201 109 E C 0.071 176.406 176.600 -0.442 0.000 1.071 109 E CA 0.795 57.031 56.400 -0.272 0.000 0.880 109 E CB -0.784 28.704 29.700 -0.355 0.000 0.828 109 E HN 0.598 nan 8.360 nan 0.000 0.540 110 H N -0.585 118.518 119.070 0.055 0.000 2.581 110 H HA 0.371 4.927 4.556 0.000 0.000 0.275 110 H C 1.037 176.396 175.328 0.051 0.000 1.126 110 H CA 0.090 56.166 56.048 0.046 0.000 1.097 110 H CB 1.193 30.984 29.762 0.048 0.000 1.626 110 H HN 0.282 nan 8.280 nan 0.000 0.565 111 G N 1.278 110.146 108.800 0.114 0.000 2.155 111 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 111 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 111 G C 0.254 175.287 174.900 0.222 0.000 0.983 111 G CA -0.023 45.128 45.100 0.085 0.000 0.676 111 G HN 0.375 nan 8.290 nan 0.000 0.528 112 R N -0.699 119.966 120.500 0.274 0.000 2.598 112 R HA 0.618 4.958 4.340 0.000 0.000 0.279 112 R C 0.589 176.998 176.300 0.182 0.000 0.984 112 R CA -1.031 55.212 56.100 0.238 0.000 0.999 112 R CB 1.176 31.573 30.300 0.162 0.000 1.114 112 R HN 0.233 nan 8.270 nan 0.000 0.493 113 I N 2.598 123.099 120.570 -0.115 0.000 2.505 113 I HA -0.083 4.087 4.170 0.000 0.000 0.287 113 I C 1.302 177.339 176.117 -0.133 0.000 1.104 113 I CA 0.307 61.298 61.300 -0.515 0.000 1.387 113 I CB 0.944 38.377 38.000 -0.945 0.000 1.404 113 I HN 0.587 nan 8.210 nan 0.000 0.528 114 Q N 4.032 123.761 119.800 -0.119 0.000 2.226 114 Q HA 0.106 4.447 4.340 0.000 0.000 0.199 114 Q C 0.040 176.051 176.000 0.019 0.000 0.945 114 Q CA 1.189 57.000 55.803 0.013 0.000 0.861 114 Q CB 0.665 29.416 28.738 0.022 0.000 0.953 114 Q HN 0.721 nan 8.270 nan 0.000 0.490 115 T N 0.902 115.423 114.554 -0.054 0.000 2.912 115 T HA 0.559 4.910 4.350 0.000 0.000 0.299 115 T C -1.208 173.456 174.700 -0.060 0.000 1.052 115 T CA -0.613 61.469 62.100 -0.030 0.000 0.996 115 T CB 1.564 70.413 68.868 -0.032 0.000 1.070 115 T HN 0.172 nan 8.240 nan 0.000 0.465 116 M N 3.025 122.632 119.600 0.012 0.000 2.386 116 M HA 0.473 4.954 4.480 0.000 0.000 0.293 116 M C -2.060 174.245 176.300 0.008 0.000 1.120 116 M CA -0.480 54.827 55.300 0.012 0.000 0.909 116 M CB 2.162 34.859 32.600 0.161 0.000 1.661 116 M HN 0.696 nan 8.290 nan 0.000 0.452 117 Q N 2.768 122.564 119.800 -0.007 0.000 2.275 117 Q HA 0.728 5.068 4.340 0.000 0.000 0.266 117 Q C -1.033 174.939 176.000 -0.046 0.000 1.002 117 Q CA -0.512 55.246 55.803 -0.076 0.000 0.761 117 Q CB 2.335 30.932 28.738 -0.234 0.000 1.255 117 Q HN 0.781 nan 8.270 nan 0.000 0.446 118 A N 2.882 125.708 122.820 0.010 0.000 2.260 118 A HA 0.571 4.891 4.320 0.000 0.000 0.308 118 A C -1.401 176.212 177.584 0.048 0.000 1.254 118 A CA -0.262 51.898 52.037 0.206 0.000 0.874 118 A CB 0.198 19.468 19.000 0.449 0.000 1.153 118 A HN 0.658 nan 8.150 nan 0.000 0.527 119 Y N 3.792 124.229 120.300 0.227 0.000 2.341 119 Y HA 0.567 5.117 4.550 -0.000 0.000 0.340 119 Y C 0.184 176.239 175.900 0.259 0.000 0.997 119 Y CA 0.199 58.385 58.100 0.143 0.000 1.149 119 Y CB 0.847 39.343 38.460 0.061 0.000 1.171 119 Y HN 0.797 nan 8.280 nan 0.000 0.494 120 W N 1.222 122.596 121.300 0.122 0.000 3.235 120 W HA 0.525 5.186 4.660 0.002 0.000 0.318 120 W C -1.797 174.744 176.519 0.036 0.000 1.124 120 W CA -0.837 56.539 57.345 0.052 0.000 1.110 120 W CB 0.505 29.959 29.460 -0.009 0.000 1.415 120 W HN 0.550 nan 8.180 nan 0.000 0.563 121 S N -0.385 115.478 115.700 0.272 0.000 2.819 121 S HA 0.423 4.894 4.470 0.000 0.000 0.299 121 S C 0.262 175.034 174.600 0.285 0.000 1.192 121 S CA -0.285 57.965 58.200 0.084 0.000 0.847 121 S CB 2.465 65.660 63.200 -0.008 0.000 1.224 121 S HN 0.396 nan 8.310 nan 0.000 0.537 122 E N 0.977 121.271 120.200 0.157 0.000 2.118 122 E HA -0.092 4.258 4.350 0.000 0.000 0.195 122 E C 1.996 178.665 176.600 0.114 0.000 0.992 122 E CA 1.693 58.179 56.400 0.144 0.000 0.804 122 E CB -0.911 28.836 29.700 0.079 0.000 0.741 122 E HN 0.679 nan 8.360 nan 0.000 0.458 123 V N -0.755 119.215 119.914 0.093 0.000 2.828 123 V HA -0.235 3.885 4.120 0.000 0.000 0.260 123 V C 1.028 177.169 176.094 0.078 0.000 1.101 123 V CA 2.038 64.382 62.300 0.073 0.000 1.123 123 V CB -0.695 31.163 31.823 0.058 0.000 0.704 123 V HN 0.123 nan 8.190 nan 0.000 0.493 124 N N 0.176 118.944 118.700 0.113 0.000 2.353 124 N HA 0.271 5.011 4.740 0.000 0.000 0.185 124 N C 0.185 175.722 175.510 0.044 0.000 1.098 124 N CA -0.015 53.089 53.050 0.089 0.000 0.872 124 N CB 0.286 38.857 38.487 0.141 0.000 0.970 124 N HN 0.526 nan 8.380 nan 0.000 0.467 125 L N 0.720 121.975 121.223 0.054 0.000 2.357 125 L HA 0.546 4.886 4.340 0.000 0.000 0.273 125 L C 0.015 176.902 176.870 0.029 0.000 1.080 125 L CA -0.201 54.647 54.840 0.012 0.000 0.803 125 L CB 0.957 43.023 42.059 0.012 0.000 1.174 125 L HN 0.098 nan 8.230 nan 0.000 0.443 126 S N 3.170 118.884 115.700 0.024 0.000 2.611 126 S HA 0.706 5.177 4.470 0.000 0.000 0.268 126 S C -1.189 173.438 174.600 0.045 0.000 1.156 126 S CA -0.336 57.887 58.200 0.039 0.000 0.817 126 S CB 0.839 64.055 63.200 0.028 0.000 1.122 126 S HN 0.855 nan 8.310 nan 0.000 0.466 127 V N 0.000 119.943 119.914 0.049 0.000 2.409 127 V HA 0.000 4.120 4.120 0.000 0.000 0.244 127 V CA 0.000 62.328 62.300 0.047 0.000 1.235 127 V CB 0.000 31.857 31.823 0.056 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556