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 3bx4_1_D DATA FIRST_RESID 1 DATA SEQUENCE DcPSGWSSYE GHcYKPFNEP KNWADAERFc KLQPKHSHLV SFQSAEEADF DATA SEQUENCE VVKLTRPRLK ANLVWMGLSN IWHGCNWQWS DGARLNYKDW QEQSEcLAFR DATA SEQUENCE GVHTEWLNMD cSSTCSFVcK FKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.049 0.000 2.045 1 D CA 0.000 54.018 54.000 0.029 0.000 0.868 1 D CB 0.000 40.817 40.800 0.029 0.000 0.688 2 c N 1.685 120.331 118.600 0.077 0.000 2.456 2 c HA 0.717 5.287 4.570 -0.000 0.000 0.325 2 c C -1.793 172.378 174.090 0.135 0.000 1.217 2 c CA -1.029 55.367 56.329 0.112 0.000 1.687 2 c CB 1.118 43.727 42.510 0.166 0.000 2.270 2 c HN 0.461 nan 8.230 nan 0.000 0.499 3 P HA 0.139 nan 4.420 nan 0.000 0.271 3 P C -0.413 177.038 177.300 0.252 0.000 1.244 3 P CA 0.036 63.209 63.100 0.120 0.000 0.793 3 P CB 0.314 32.019 31.700 0.008 0.000 0.984 4 S N -0.448 115.383 115.700 0.219 0.000 2.549 4 S HA 0.354 4.824 4.470 -0.000 0.000 0.286 4 S C 1.467 176.259 174.600 0.320 0.000 1.314 4 S CA 0.635 58.966 58.200 0.220 0.000 1.062 4 S CB -0.078 63.208 63.200 0.145 0.000 0.865 4 S HN 0.978 nan 8.310 nan 0.000 0.498 5 G N 1.361 110.293 108.800 0.219 0.000 2.225 5 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 5 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 5 G C -0.290 174.619 174.900 0.016 0.000 0.988 5 G CA -0.194 44.966 45.100 0.100 0.000 0.625 5 G HN 0.596 nan 8.290 nan 0.000 0.527 6 W N 1.123 122.470 121.300 0.079 0.000 2.509 6 W HA 0.762 5.422 4.660 -0.000 0.000 0.351 6 W C 0.365 176.958 176.519 0.123 0.000 1.107 6 W CA -0.363 57.045 57.345 0.105 0.000 1.264 6 W CB 1.604 31.151 29.460 0.145 0.000 1.312 6 W HN 0.142 nan 8.180 nan 0.000 0.608 7 S N 0.791 116.736 115.700 0.408 0.000 2.503 7 S HA 0.511 4.981 4.470 -0.000 0.000 0.301 7 S C -0.712 174.206 174.600 0.529 0.000 1.087 7 S CA -0.811 57.637 58.200 0.413 0.000 1.042 7 S CB 1.810 65.223 63.200 0.354 0.000 1.043 7 S HN 0.325 nan 8.310 nan 0.000 0.489 8 S N 1.671 117.602 115.700 0.386 0.000 2.508 8 S HA 0.672 5.142 4.470 -0.000 0.000 0.284 8 S C -1.544 173.082 174.600 0.043 0.000 1.192 8 S CA -0.396 57.948 58.200 0.241 0.000 1.070 8 S CB 0.336 63.614 63.200 0.131 0.000 1.004 8 S HN 0.631 nan 8.310 nan 0.000 0.493 9 Y N 2.672 122.862 120.300 -0.183 0.000 2.399 9 Y HA 0.273 4.823 4.550 -0.000 0.000 0.327 9 Y C -0.386 175.456 175.900 -0.097 0.000 1.111 9 Y CA -0.681 57.104 58.100 -0.525 0.000 1.047 9 Y CB 0.875 38.397 38.460 -1.565 0.000 1.259 9 Y HN 0.900 nan 8.280 nan 0.000 0.434 10 E N 4.529 124.306 120.200 -0.704 0.000 2.103 10 E HA -0.264 4.086 4.350 -0.000 0.000 0.186 10 E C 1.083 177.664 176.600 -0.031 0.000 1.392 10 E CA 1.203 57.342 56.400 -0.435 0.000 0.691 10 E CB -1.281 28.034 29.700 -0.642 0.000 1.068 10 E HN 1.311 nan 8.360 nan 0.000 0.328 11 G N 0.012 108.790 108.800 -0.037 0.000 2.162 11 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 11 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 11 G C -0.104 174.669 174.900 -0.210 0.000 0.976 11 G CA 0.847 45.904 45.100 -0.073 0.000 0.655 11 G HN 0.586 nan 8.290 nan 0.000 0.533 12 H N -1.504 117.552 119.070 -0.024 0.000 2.834 12 H HA 0.751 5.307 4.556 -0.000 0.000 0.369 12 H C -0.216 175.010 175.328 -0.170 0.000 1.174 12 H CA -0.266 55.692 56.048 -0.150 0.000 1.165 12 H CB 1.719 31.372 29.762 -0.182 0.000 1.820 12 H HN 0.309 nan 8.280 nan 0.000 0.558 13 c N 1.830 120.150 118.600 -0.467 0.000 2.507 13 c HA 0.595 5.165 4.570 -0.000 0.000 0.319 13 c C -1.079 172.918 174.090 -0.155 0.000 1.208 13 c CA -0.796 55.342 56.329 -0.318 0.000 1.619 13 c CB -0.330 41.589 42.510 -0.984 0.000 2.230 13 c HN 0.687 nan 8.230 nan 0.000 0.492 14 Y N 0.777 121.311 120.300 0.390 0.000 2.492 14 Y HA 0.633 5.183 4.550 -0.000 0.000 0.346 14 Y C -0.085 175.873 175.900 0.097 0.000 0.997 14 Y CA -0.749 57.561 58.100 0.350 0.000 1.025 14 Y CB 1.620 40.289 38.460 0.347 0.000 1.263 14 Y HN 0.565 nan 8.280 nan 0.000 0.454 15 K N 4.476 124.784 120.400 -0.152 0.000 2.553 15 K HA 0.460 4.780 4.320 -0.000 0.000 0.250 15 K C -3.359 172.892 176.600 -0.582 0.000 0.953 15 K CA -2.047 53.826 56.287 -0.690 0.000 0.800 15 K CB 2.443 33.837 32.500 -1.844 0.000 1.243 15 K HN 0.241 nan 8.250 nan 0.000 0.435 16 P HA 0.290 nan 4.420 nan 0.000 0.284 16 P C -1.165 175.579 177.300 -0.926 0.000 1.253 16 P CA -0.304 62.492 63.100 -0.507 0.000 0.800 16 P CB 0.518 32.021 31.700 -0.328 0.000 0.961 17 F N 1.342 120.895 119.950 -0.661 0.000 2.507 17 F HA 0.348 4.875 4.527 -0.000 0.000 0.325 17 F C 1.667 177.033 175.800 -0.723 0.000 1.116 17 F CA -0.456 57.050 58.000 -0.823 0.000 0.930 17 F CB 1.510 39.632 39.000 -1.463 0.000 1.146 17 F HN 0.214 nan 8.300 nan 0.000 0.447 18 N N 1.056 119.583 118.700 -0.287 0.000 2.354 18 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 18 N C -0.234 175.192 175.510 -0.140 0.000 1.021 18 N CA 0.346 53.275 53.050 -0.201 0.000 0.887 18 N CB 0.102 38.502 38.487 -0.145 0.000 0.974 18 N HN 0.610 nan 8.380 nan 0.000 0.437 19 E N 1.641 121.763 120.200 -0.129 0.000 2.603 19 E HA 0.010 4.360 4.350 -0.000 0.000 0.242 19 E C -2.283 174.344 176.600 0.045 0.000 1.083 19 E CA -1.136 55.235 56.400 -0.048 0.000 0.950 19 E CB 0.244 29.896 29.700 -0.079 0.000 0.952 19 E HN 0.345 nan 8.360 nan 0.000 0.498 20 P HA 0.007 nan 4.420 nan 0.000 0.267 20 P C -0.760 176.605 177.300 0.108 0.000 1.205 20 P CA 0.286 63.429 63.100 0.072 0.000 0.765 20 P CB 0.664 32.376 31.700 0.020 0.000 0.828 21 K N 2.000 122.506 120.400 0.177 0.000 2.508 21 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 21 K C -0.106 176.662 176.600 0.280 0.000 0.949 21 K CA -1.015 55.345 56.287 0.122 0.000 0.834 21 K CB 1.645 34.106 32.500 -0.064 0.000 1.365 21 K HN 0.386 nan 8.250 nan 0.000 0.437 22 N N -0.349 118.465 118.700 0.190 0.000 2.288 22 N HA -0.057 4.683 4.740 -0.000 0.000 0.237 22 N C 0.698 176.190 175.510 -0.030 0.000 1.311 22 N CA -0.166 53.039 53.050 0.258 0.000 0.909 22 N CB 0.299 38.874 38.487 0.146 0.000 1.167 22 N HN 0.743 nan 8.380 nan 0.000 0.476 23 W N 0.363 121.304 121.300 -0.599 0.000 2.355 23 W HA -0.066 4.594 4.660 -0.000 0.000 0.309 23 W C 2.243 178.397 176.519 -0.609 0.000 1.206 23 W CA 2.754 59.387 57.345 -1.186 0.000 1.284 23 W CB -0.620 28.062 29.460 -1.297 0.000 1.145 23 W HN 0.708 nan 8.180 nan 0.000 0.502 24 A N 0.007 122.794 122.820 -0.055 0.000 1.902 24 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 24 A C 1.680 179.116 177.584 -0.247 0.000 1.181 24 A CA 2.136 54.140 52.037 -0.055 0.000 0.623 24 A CB -1.023 18.003 19.000 0.043 0.000 0.818 24 A HN 0.304 nan 8.150 nan 0.000 0.443 25 D N 0.077 120.348 120.400 -0.216 0.000 2.144 25 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 25 D C 2.224 178.297 176.300 -0.379 0.000 0.978 25 D CA 1.424 55.297 54.000 -0.211 0.000 0.833 25 D CB -0.447 40.279 40.800 -0.123 0.000 0.961 25 D HN 0.418 nan 8.370 nan 0.000 0.470 26 A N 0.937 123.388 122.820 -0.614 0.000 1.877 26 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 26 A C 2.164 179.225 177.584 -0.872 0.000 1.186 26 A CA 1.996 53.377 52.037 -1.094 0.000 0.620 26 A CB -0.585 17.764 19.000 -1.086 0.000 0.822 26 A HN 0.195 nan 8.150 nan 0.000 0.443 27 E N 0.149 119.842 120.200 -0.844 0.000 2.077 27 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 27 E C 2.144 178.520 176.600 -0.374 0.000 0.989 27 E CA 1.709 57.700 56.400 -0.681 0.000 0.800 27 E CB -0.283 28.806 29.700 -1.018 0.000 0.746 27 E HN 0.577 nan 8.360 nan 0.000 0.452 28 R N -0.974 119.333 120.500 -0.321 0.000 2.081 28 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 28 R C 2.258 178.463 176.300 -0.158 0.000 1.131 28 R CA 1.424 57.403 56.100 -0.202 0.000 0.960 28 R CB -0.620 29.586 30.300 -0.157 0.000 0.856 28 R HN 0.329 nan 8.270 nan 0.000 0.436 29 F N 0.705 120.458 119.950 -0.328 0.000 2.126 29 F HA -0.308 4.219 4.527 -0.000 0.000 0.299 29 F C 2.167 177.856 175.800 -0.184 0.000 1.096 29 F CA 1.720 59.559 58.000 -0.268 0.000 1.255 29 F CB -0.239 38.550 39.000 -0.351 0.000 0.997 29 F HN 0.122 nan 8.300 nan 0.000 0.479 30 c N 0.370 118.991 118.600 0.035 0.000 2.440 30 c HA -0.117 4.453 4.570 -0.000 0.000 0.278 30 c C 2.575 176.637 174.090 -0.047 0.000 1.295 30 c CA 0.944 57.339 56.329 0.109 0.000 1.738 30 c CB -1.047 41.541 42.510 0.130 0.000 1.987 30 c HN 0.403 nan 8.230 nan 0.000 0.492 31 K N 0.672 120.971 120.400 -0.168 0.000 2.211 31 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 31 K C 1.486 177.923 176.600 -0.271 0.000 1.050 31 K CA 0.943 57.071 56.287 -0.264 0.000 0.945 31 K CB -0.154 32.178 32.500 -0.281 0.000 0.732 31 K HN 0.521 nan 8.250 nan 0.000 0.451 32 L N 1.155 122.235 121.223 -0.238 0.000 2.599 32 L HA -0.022 4.318 4.340 -0.000 0.000 0.230 32 L C 0.599 177.363 176.870 -0.177 0.000 1.141 32 L CA 0.015 54.714 54.840 -0.235 0.000 0.877 32 L CB -0.143 41.749 42.059 -0.278 0.000 1.009 32 L HN 0.161 nan 8.230 nan 0.000 0.447 33 Q N 0.356 120.085 119.800 -0.119 0.000 2.432 33 Q HA 0.021 4.361 4.340 -0.000 0.000 0.264 33 Q C -1.334 174.635 176.000 -0.051 0.000 1.035 33 Q CA -1.157 54.624 55.803 -0.037 0.000 0.908 33 Q CB 0.279 29.096 28.738 0.131 0.000 1.280 33 Q HN -0.063 nan 8.270 nan 0.000 0.455 34 P HA -0.149 nan 4.420 nan 0.000 0.216 34 P C 0.179 177.320 177.300 -0.265 0.000 1.154 34 P CA 1.513 64.528 63.100 -0.141 0.000 0.865 34 P CB 0.336 31.953 31.700 -0.139 0.000 0.789 35 K N 0.634 120.767 120.400 -0.445 0.000 2.262 35 K HA 0.107 4.427 4.320 -0.000 0.000 0.282 35 K C -0.425 175.930 176.600 -0.409 0.000 1.066 35 K CA -0.593 55.318 56.287 -0.627 0.000 0.901 35 K CB -0.073 31.692 32.500 -1.225 0.000 1.089 35 K HN 0.134 nan 8.250 nan 0.000 0.476 36 H N 0.988 119.865 119.070 -0.321 0.000 3.107 36 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 36 H C 0.766 175.955 175.328 -0.231 0.000 0.981 36 H CA 0.207 56.108 56.048 -0.244 0.000 1.443 36 H CB 0.251 29.891 29.762 -0.204 0.000 1.479 36 H HN 0.588 nan 8.280 nan 0.000 0.564 37 S N 3.678 119.340 115.700 -0.063 0.000 2.806 37 S HA 0.602 5.072 4.470 -0.000 0.000 0.315 37 S C -0.491 173.980 174.600 -0.215 0.000 1.127 37 S CA -0.845 57.379 58.200 0.040 0.000 0.918 37 S CB 2.698 66.132 63.200 0.390 0.000 1.240 37 S HN 0.676 nan 8.310 nan 0.000 0.552 38 H N -0.874 118.303 119.070 0.180 0.000 2.985 38 H HA 0.462 5.018 4.556 -0.000 0.000 0.360 38 H C -0.641 174.740 175.328 0.088 0.000 1.221 38 H CA -0.694 55.398 56.048 0.074 0.000 1.121 38 H CB 1.251 31.045 29.762 0.054 0.000 1.854 38 H HN 0.538 nan 8.280 nan 0.000 0.551 39 L N 1.171 122.470 121.223 0.127 0.000 2.499 39 L HA -0.055 4.284 4.340 -0.000 0.000 0.281 39 L C 0.962 177.901 176.870 0.114 0.000 1.234 39 L CA 0.071 54.966 54.840 0.091 0.000 0.839 39 L CB 0.326 42.324 42.059 -0.102 0.000 1.104 39 L HN 0.228 nan 8.230 nan 0.000 0.500 40 V N 3.230 123.213 119.914 0.116 0.000 2.694 40 V HA 0.038 4.158 4.120 -0.000 0.000 0.306 40 V C 0.500 176.438 176.094 -0.260 0.000 1.054 40 V CA 0.112 62.398 62.300 -0.024 0.000 1.161 40 V CB 1.230 33.052 31.823 -0.002 0.000 0.916 40 V HN 0.897 nan 8.190 nan 0.000 0.490 41 S N 6.715 122.258 115.700 -0.261 0.000 2.578 41 S HA 0.735 5.205 4.470 -0.000 0.000 0.301 41 S C -0.956 173.441 174.600 -0.338 0.000 1.091 41 S CA -0.681 57.345 58.200 -0.289 0.000 1.032 41 S CB 1.581 64.731 63.200 -0.083 0.000 1.064 41 S HN 0.499 nan 8.310 nan 0.000 0.508 42 F N 1.181 121.209 119.950 0.130 0.000 2.426 42 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 42 F C 1.259 177.153 175.800 0.155 0.000 1.124 42 F CA -0.753 57.340 58.000 0.154 0.000 1.008 42 F CB 2.003 41.130 39.000 0.212 0.000 1.139 42 F HN 0.498 nan 8.300 nan 0.000 0.452 43 Q N 1.427 121.401 119.800 0.289 0.000 2.247 43 Q HA 0.165 4.505 4.340 -0.000 0.000 0.211 43 Q C -0.111 175.988 176.000 0.165 0.000 0.861 43 Q CA 0.069 55.989 55.803 0.193 0.000 0.949 43 Q CB 1.017 29.830 28.738 0.126 0.000 1.115 43 Q HN 0.710 nan 8.270 nan 0.000 0.507 44 S N -2.609 113.199 115.700 0.180 0.000 2.567 44 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 44 S C 0.418 175.056 174.600 0.063 0.000 1.152 44 S CA -0.242 58.025 58.200 0.111 0.000 0.835 44 S CB 1.122 64.394 63.200 0.120 0.000 1.115 44 S HN -0.026 nan 8.310 nan 0.000 0.459 45 A N 1.072 123.896 122.820 0.006 0.000 1.933 45 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 45 A C 1.797 179.350 177.584 -0.052 0.000 1.175 45 A CA 1.806 53.812 52.037 -0.053 0.000 0.628 45 A CB -1.098 17.869 19.000 -0.054 0.000 0.814 45 A HN 0.919 nan 8.150 nan 0.000 0.444 46 E N -0.653 119.550 120.200 0.005 0.000 2.106 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 46 E C 2.035 178.562 176.600 -0.121 0.000 0.984 46 E CA 1.139 57.544 56.400 0.009 0.000 0.806 46 E CB -0.144 29.631 29.700 0.126 0.000 0.750 46 E HN 0.836 nan 8.360 nan 0.000 0.458 47 E N 0.856 121.021 120.200 -0.057 0.000 2.077 47 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 47 E C 2.055 178.599 176.600 -0.093 0.000 0.989 47 E CA 0.994 57.288 56.400 -0.177 0.000 0.800 47 E CB -0.051 29.762 29.700 0.188 0.000 0.746 47 E HN 0.218 nan 8.360 nan 0.000 0.452 48 A N 1.313 124.060 122.820 -0.121 0.000 1.902 48 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 48 A C 1.840 179.238 177.584 -0.310 0.000 1.181 48 A CA 1.811 53.586 52.037 -0.437 0.000 0.623 48 A CB -0.523 18.071 19.000 -0.676 0.000 0.818 48 A HN 0.290 nan 8.150 nan 0.000 0.443 49 D N -0.930 119.343 120.400 -0.211 0.000 2.104 49 D HA -0.163 4.476 4.640 -0.000 0.000 0.194 49 D C 1.656 177.858 176.300 -0.164 0.000 0.994 49 D CA 1.461 55.367 54.000 -0.156 0.000 0.830 49 D CB -0.541 40.200 40.800 -0.098 0.000 0.959 49 D HN 0.501 nan 8.370 nan 0.000 0.452 50 F N 1.598 121.331 119.950 -0.361 0.000 2.091 50 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 50 F C 2.218 177.827 175.800 -0.318 0.000 1.103 50 F CA 1.279 59.030 58.000 -0.415 0.000 1.228 50 F CB -0.202 38.298 39.000 -0.833 0.000 0.984 50 F HN -0.205 nan 8.300 nan 0.000 0.477 51 V N -0.284 119.436 119.914 -0.323 0.000 2.407 51 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 51 V C 2.313 178.309 176.094 -0.163 0.000 1.055 51 V CA 1.644 63.804 62.300 -0.233 0.000 1.049 51 V CB -0.689 31.227 31.823 0.154 0.000 0.662 51 V HN 0.325 nan 8.190 nan 0.000 0.455 52 V N -0.434 119.394 119.914 -0.144 0.000 2.667 52 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 52 V C 2.348 178.354 176.094 -0.147 0.000 1.065 52 V CA 1.589 63.857 62.300 -0.054 0.000 1.083 52 V CB -0.655 31.133 31.823 -0.059 0.000 0.692 52 V HN 0.544 nan 8.190 nan 0.000 0.468 53 K N -0.438 119.812 120.400 -0.250 0.000 2.147 53 K HA -0.135 4.184 4.320 -0.000 0.000 0.205 53 K C 1.984 178.407 176.600 -0.296 0.000 1.049 53 K CA 1.032 57.162 56.287 -0.261 0.000 0.936 53 K CB -0.191 32.142 32.500 -0.278 0.000 0.722 53 K HN 0.231 nan 8.250 nan 0.000 0.446 54 L N 0.658 121.642 121.223 -0.399 0.000 2.072 54 L HA -0.133 4.206 4.340 -0.000 0.000 0.205 54 L C 2.476 179.227 176.870 -0.198 0.000 1.079 54 L CA 1.853 56.494 54.840 -0.332 0.000 0.752 54 L CB -0.768 41.061 42.059 -0.383 0.000 0.906 54 L HN 0.311 nan 8.230 nan 0.000 0.436 55 T N -3.932 110.546 114.554 -0.127 0.000 3.014 55 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 55 T C 1.994 176.629 174.700 -0.107 0.000 1.078 55 T CA 0.407 62.454 62.100 -0.088 0.000 1.135 55 T CB -0.269 68.612 68.868 0.022 0.000 0.895 55 T HN 0.218 nan 8.240 nan 0.000 0.480 56 R N 2.056 122.490 120.500 -0.108 0.000 2.094 56 R HA -0.042 4.297 4.340 -0.000 0.000 0.239 56 R C -0.341 175.894 176.300 -0.108 0.000 1.137 56 R CA 1.855 57.888 56.100 -0.110 0.000 0.943 56 R CB -1.847 28.383 30.300 -0.118 0.000 0.850 56 R HN 0.401 nan 8.270 nan 0.000 0.433 57 P HA -0.155 nan 4.420 nan 0.000 0.215 57 P C 1.006 178.246 177.300 -0.100 0.000 1.157 57 P CA 1.404 64.444 63.100 -0.100 0.000 0.868 57 P CB 0.059 31.697 31.700 -0.103 0.000 0.788 58 R N -1.804 118.625 120.500 -0.118 0.000 2.257 58 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 58 R C 1.742 177.967 176.300 -0.125 0.000 0.921 58 R CA 0.115 56.144 56.100 -0.118 0.000 1.069 58 R CB -0.213 30.006 30.300 -0.135 0.000 1.115 58 R HN 0.042 nan 8.270 nan 0.000 0.571 59 L N 1.141 122.280 121.223 -0.139 0.000 2.270 59 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 59 L C 0.852 177.647 176.870 -0.125 0.000 1.104 59 L CA 1.301 56.053 54.840 -0.146 0.000 0.804 59 L CB -0.310 41.646 42.059 -0.172 0.000 0.937 59 L HN 0.084 nan 8.230 nan 0.000 0.450 60 K N -1.578 118.756 120.400 -0.111 0.000 1.791 60 K HA -0.344 3.976 4.320 -0.000 0.000 0.140 60 K C 1.123 177.667 176.600 -0.094 0.000 1.312 60 K CA 1.225 57.455 56.287 -0.095 0.000 0.382 60 K CB -1.640 30.812 32.500 -0.081 0.000 0.635 60 K HN 0.185 nan 8.250 nan 0.000 0.838 61 A N 1.552 124.325 122.820 -0.078 0.000 2.251 61 A HA 0.077 4.397 4.320 -0.000 0.000 0.209 61 A C 0.164 177.699 177.584 -0.082 0.000 1.187 61 A CA 0.259 52.258 52.037 -0.063 0.000 0.823 61 A CB -0.436 18.542 19.000 -0.037 0.000 0.846 61 A HN 0.422 nan 8.150 nan 0.000 0.486 62 N N 0.284 118.917 118.700 -0.111 0.000 2.374 62 N HA 0.185 4.925 4.740 -0.000 0.000 0.241 62 N C -0.158 175.235 175.510 -0.195 0.000 1.262 62 N CA 0.236 53.200 53.050 -0.143 0.000 0.880 62 N CB 0.231 38.624 38.487 -0.157 0.000 1.105 62 N HN 0.337 nan 8.380 nan 0.000 0.438 63 L N 0.905 121.992 121.223 -0.227 0.000 2.439 63 L HA 0.234 4.574 4.340 -0.000 0.000 0.269 63 L C -0.188 176.419 176.870 -0.437 0.000 1.179 63 L CA -0.298 54.350 54.840 -0.320 0.000 0.828 63 L CB 0.525 42.375 42.059 -0.349 0.000 1.106 63 L HN 0.140 nan 8.230 nan 0.000 0.467 64 V N 1.197 120.768 119.914 -0.572 0.000 2.577 64 V HA 0.258 4.378 4.120 -0.000 0.000 0.303 64 V C -0.676 175.197 176.094 -0.369 0.000 1.042 64 V CA -0.893 61.050 62.300 -0.594 0.000 0.872 64 V CB 1.476 32.668 31.823 -1.051 0.000 0.998 64 V HN 0.632 nan 8.190 nan 0.000 0.423 65 W N 5.369 126.659 121.300 -0.018 0.000 2.190 65 W HA 0.525 5.185 4.660 -0.000 0.000 0.330 65 W C 0.533 177.160 176.519 0.181 0.000 1.299 65 W CA -0.517 56.890 57.345 0.103 0.000 1.215 65 W CB 0.811 30.305 29.460 0.057 0.000 1.147 65 W HN 0.611 nan 8.180 nan 0.000 0.563 66 M N 1.278 121.203 119.600 0.542 0.000 2.777 66 M HA 0.699 5.179 4.480 -0.000 0.000 0.307 66 M C 0.780 177.264 176.300 0.306 0.000 1.228 66 M CA -0.730 54.753 55.300 0.305 0.000 0.871 66 M CB 1.392 34.069 32.600 0.128 0.000 1.721 66 M HN 0.510 nan 8.290 nan 0.000 0.487 67 G N 1.855 110.741 108.800 0.143 0.000 3.375 67 G HA2 0.400 4.360 3.960 -0.000 0.000 0.247 67 G HA3 0.400 4.360 3.960 -0.000 0.000 0.247 67 G C -0.442 174.611 174.900 0.255 0.000 1.343 67 G CA -0.199 45.053 45.100 0.253 0.000 1.368 67 G HN 0.494 nan 8.290 nan 0.000 0.549 68 L N 1.353 122.674 121.223 0.163 0.000 2.356 68 L HA 0.542 4.882 4.340 -0.000 0.000 0.277 68 L C -0.111 176.506 176.870 -0.422 0.000 0.996 68 L CA -0.649 54.126 54.840 -0.109 0.000 0.822 68 L CB 2.323 44.283 42.059 -0.164 0.000 1.256 68 L HN 0.190 nan 8.230 nan 0.000 0.413 69 S N 1.147 116.450 115.700 -0.662 0.000 2.570 69 S HA 0.502 4.972 4.470 -0.000 0.000 0.286 69 S C -0.093 174.129 174.600 -0.630 0.000 1.099 69 S CA -0.792 56.759 58.200 -1.081 0.000 0.913 69 S CB 1.774 63.765 63.200 -2.014 0.000 1.085 69 S HN 0.663 nan 8.310 nan 0.000 0.480 70 N N 0.524 118.890 118.700 -0.557 0.000 2.696 70 N HA -0.153 4.587 4.740 -0.000 0.000 0.256 70 N C 0.466 175.796 175.510 -0.300 0.000 1.031 70 N CA 0.853 53.696 53.050 -0.344 0.000 0.730 70 N CB -1.603 36.727 38.487 -0.262 0.000 0.894 70 N HN 0.873 nan 8.380 nan 0.000 0.544 71 I N -4.092 116.191 120.570 -0.479 0.000 3.291 71 I HA 0.070 4.240 4.170 -0.000 0.000 0.279 71 I C 1.140 176.896 176.117 -0.601 0.000 1.294 71 I CA 0.433 61.367 61.300 -0.610 0.000 1.428 71 I CB -0.338 37.165 38.000 -0.828 0.000 1.070 71 I HN 0.238 nan 8.210 nan 0.000 0.478 72 W N 0.391 121.699 121.300 0.013 0.000 3.220 72 W HA 0.281 4.941 4.660 -0.000 0.000 0.328 72 W C 1.067 177.662 176.519 0.126 0.000 1.205 72 W CA -0.586 56.809 57.345 0.084 0.000 1.773 72 W CB 0.063 29.566 29.460 0.071 0.000 1.086 72 W HN 0.111 nan 8.180 nan 0.000 0.622 73 H N 0.051 119.162 119.070 0.069 0.000 2.473 73 H HA 0.411 4.967 4.556 -0.000 0.000 0.327 73 H C 1.108 176.444 175.328 0.014 0.000 1.105 73 H CA 0.651 56.705 56.048 0.010 0.000 1.280 73 H CB 1.517 31.226 29.762 -0.089 0.000 1.450 73 H HN 0.261 nan 8.280 nan 0.000 0.492 74 G N 3.000 111.544 108.800 -0.426 0.000 2.141 74 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 74 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 74 G C 0.898 175.707 174.900 -0.152 0.000 0.984 74 G CA 0.205 45.124 45.100 -0.302 0.000 0.660 74 G HN 0.668 nan 8.290 nan 0.000 0.525 75 C N 0.301 119.533 119.300 -0.114 0.000 2.626 75 C HA 0.351 4.811 4.460 -0.000 0.000 0.266 75 C C 1.463 176.228 174.990 -0.375 0.000 1.317 75 C CA 0.127 58.974 59.018 -0.285 0.000 1.716 75 C CB -1.380 26.055 27.740 -0.509 0.000 1.819 75 C HN 0.897 nan 8.230 nan 0.000 0.578 76 N N 0.158 118.746 118.700 -0.187 0.000 2.708 76 N HA -0.183 4.557 4.740 -0.000 0.000 0.255 76 N C -0.738 174.704 175.510 -0.114 0.000 1.046 76 N CA 0.304 53.292 53.050 -0.104 0.000 0.715 76 N CB -1.392 37.036 38.487 -0.099 0.000 0.895 76 N HN 0.706 nan 8.380 nan 0.000 0.545 77 W N 1.033 122.336 121.300 0.004 0.000 2.264 77 W HA 0.248 4.908 4.660 -0.000 0.000 0.331 77 W C 1.096 177.568 176.519 -0.078 0.000 1.364 77 W CA 0.004 57.355 57.345 0.009 0.000 1.253 77 W CB 0.484 30.033 29.460 0.149 0.000 1.215 77 W HN 0.133 nan 8.180 nan 0.000 0.561 78 Q N 1.653 121.509 119.800 0.093 0.000 2.544 78 Q HA 0.317 4.656 4.340 -0.000 0.000 0.291 78 Q C -1.269 174.693 176.000 -0.063 0.000 1.068 78 Q CA -1.199 54.593 55.803 -0.019 0.000 0.785 78 Q CB 1.359 30.124 28.738 0.046 0.000 1.481 78 Q HN 0.560 nan 8.270 nan 0.000 0.430 79 W N 0.913 122.285 121.300 0.119 0.000 2.315 79 W HA 0.155 4.815 4.660 -0.000 0.000 0.316 79 W C 1.636 178.195 176.519 0.067 0.000 1.211 79 W CA -0.149 57.248 57.345 0.085 0.000 1.201 79 W CB 1.048 30.543 29.460 0.058 0.000 1.184 79 W HN 0.750 nan 8.180 nan 0.000 0.544 80 S N -0.053 115.856 115.700 0.347 0.000 2.442 80 S HA -0.273 4.197 4.470 -0.000 0.000 0.236 80 S C 1.154 175.848 174.600 0.156 0.000 1.007 80 S CA 1.718 60.038 58.200 0.200 0.000 0.965 80 S CB -0.315 62.982 63.200 0.161 0.000 0.773 80 S HN 0.652 nan 8.310 nan 0.000 0.504 81 D N 0.363 120.863 120.400 0.167 0.000 2.340 81 D HA 0.230 4.870 4.640 -0.000 0.000 0.220 81 D C 1.420 177.780 176.300 0.100 0.000 1.039 81 D CA 0.546 54.600 54.000 0.090 0.000 0.866 81 D CB -0.808 40.005 40.800 0.022 0.000 0.913 81 D HN 0.578 nan 8.370 nan 0.000 0.523 82 G N -0.222 108.673 108.800 0.158 0.000 2.168 82 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 82 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 82 G C 0.602 175.596 174.900 0.157 0.000 0.977 82 G CA 0.314 45.500 45.100 0.143 0.000 0.659 82 G HN 0.859 nan 8.290 nan 0.000 0.533 83 A N -0.159 122.768 122.820 0.178 0.000 2.466 83 A HA 0.606 4.925 4.320 -0.000 0.000 0.238 83 A C 0.931 178.697 177.584 0.303 0.000 1.074 83 A CA 0.335 52.466 52.037 0.156 0.000 0.774 83 A CB 0.220 19.203 19.000 -0.027 0.000 1.015 83 A HN 0.587 nan 8.150 nan 0.000 0.498 84 R N -0.153 120.479 120.500 0.221 0.000 2.537 84 R HA 0.174 4.514 4.340 -0.000 0.000 0.280 84 R C -0.484 176.031 176.300 0.358 0.000 1.058 84 R CA -0.402 55.837 56.100 0.233 0.000 1.057 84 R CB 0.285 30.676 30.300 0.151 0.000 0.973 84 R HN 0.498 nan 8.270 nan 0.000 0.438 85 L N 4.550 125.946 121.223 0.287 0.000 2.422 85 L HA 0.156 4.496 4.340 -0.000 0.000 0.256 85 L C 0.021 177.014 176.870 0.205 0.000 1.202 85 L CA 0.336 55.333 54.840 0.263 0.000 1.119 85 L CB -0.227 41.851 42.059 0.032 0.000 1.383 85 L HN 0.565 nan 8.230 nan 0.000 0.411 86 N N 1.444 120.287 118.700 0.238 0.000 2.413 86 N HA -0.048 4.692 4.740 -0.000 0.000 0.193 86 N C -0.097 175.530 175.510 0.195 0.000 1.043 86 N CA 0.368 53.527 53.050 0.182 0.000 0.910 86 N CB -0.268 38.315 38.487 0.161 0.000 1.111 86 N HN 0.484 nan 8.380 nan 0.000 0.452 87 Y N 2.460 122.833 120.300 0.121 0.000 2.620 87 Y HA 0.037 4.587 4.550 -0.000 0.000 0.330 87 Y C -0.237 175.726 175.900 0.105 0.000 1.186 87 Y CA 0.396 58.554 58.100 0.098 0.000 1.467 87 Y CB 0.322 38.831 38.460 0.081 0.000 1.262 87 Y HN -0.133 nan 8.280 nan 0.000 0.550 88 K N 4.720 124.754 120.400 -0.609 0.000 2.422 88 K HA 0.234 4.554 4.320 -0.000 0.000 0.251 88 K C -1.539 174.654 176.600 -0.679 0.000 0.933 88 K CA -0.889 55.115 56.287 -0.471 0.000 0.798 88 K CB 1.751 34.184 32.500 -0.112 0.000 1.238 88 K HN 0.538 nan 8.250 nan 0.000 0.428 89 D N 2.480 122.572 120.400 -0.514 0.000 3.060 89 D HA 0.166 4.805 4.640 -0.000 0.000 0.326 89 D C -1.369 174.809 176.300 -0.203 0.000 1.253 89 D CA -0.387 53.426 54.000 -0.313 0.000 0.737 89 D CB 0.175 40.848 40.800 -0.212 0.000 1.260 89 D HN 0.331 nan 8.370 nan 0.000 0.542 90 W N 1.258 122.454 121.300 -0.172 0.000 2.218 90 W HA 0.327 4.986 4.660 -0.000 0.000 0.326 90 W C 1.096 177.544 176.519 -0.119 0.000 1.276 90 W CA -0.705 56.538 57.345 -0.170 0.000 1.210 90 W CB 0.637 29.974 29.460 -0.206 0.000 1.143 90 W HN 0.086 nan 8.180 nan 0.000 0.563 91 Q N 2.283 122.205 119.800 0.202 0.000 2.349 91 Q HA -0.069 4.271 4.340 -0.000 0.000 0.287 91 Q C -0.477 175.569 176.000 0.077 0.000 1.044 91 Q CA 0.865 56.732 55.803 0.107 0.000 0.918 91 Q CB 0.463 29.252 28.738 0.086 0.000 1.242 91 Q HN 0.424 nan 8.270 nan 0.000 0.405 92 E N 3.627 123.848 120.200 0.035 0.000 1.861 92 E HA 0.137 4.486 4.350 -0.000 0.000 0.263 92 E C -0.747 175.851 176.600 -0.004 0.000 1.137 92 E CA -0.042 56.358 56.400 0.000 0.000 0.944 92 E CB 0.448 30.144 29.700 -0.007 0.000 1.092 92 E HN 0.463 nan 8.360 nan 0.000 0.420 93 Q N 0.787 120.580 119.800 -0.012 0.000 2.456 93 Q HA 0.460 4.800 4.340 -0.000 0.000 0.284 93 Q C -1.202 174.789 176.000 -0.015 0.000 1.061 93 Q CA -0.793 55.011 55.803 0.003 0.000 0.799 93 Q CB 2.410 31.170 28.738 0.036 0.000 1.445 93 Q HN 0.478 nan 8.270 nan 0.000 0.411 94 S N 0.043 115.737 115.700 -0.010 0.000 2.588 94 S HA 0.646 5.115 4.470 -0.000 0.000 0.275 94 S C -1.080 173.522 174.600 0.003 0.000 1.130 94 S CA -0.971 57.211 58.200 -0.030 0.000 0.855 94 S CB 2.266 65.389 63.200 -0.128 0.000 1.116 94 S HN 0.528 nan 8.310 nan 0.000 0.472 95 E N -0.045 120.150 120.200 -0.008 0.000 2.244 95 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 95 E C -1.120 175.358 176.600 -0.204 0.000 0.914 95 E CA -0.845 55.555 56.400 0.000 0.000 0.794 95 E CB 2.004 31.817 29.700 0.189 0.000 1.210 95 E HN 0.687 nan 8.360 nan 0.000 0.414 96 c N 1.398 119.934 118.600 -0.107 0.000 3.044 96 c HA 0.577 5.147 4.570 -0.000 0.000 0.315 96 c C -0.610 173.545 174.090 0.109 0.000 1.320 96 c CA -0.656 55.531 56.329 -0.237 0.000 1.582 96 c CB 0.970 43.124 42.510 -0.593 0.000 2.039 96 c HN 0.598 nan 8.230 nan 0.000 0.466 97 L N 1.787 123.074 121.223 0.107 0.000 2.331 97 L HA 0.796 5.136 4.340 -0.000 0.000 0.275 97 L C 0.242 177.341 176.870 0.382 0.000 1.022 97 L CA 0.120 55.070 54.840 0.183 0.000 0.812 97 L CB 1.284 43.318 42.059 -0.042 0.000 1.257 97 L HN 0.874 nan 8.230 nan 0.000 0.435 98 A N 1.969 124.959 122.820 0.283 0.000 2.569 98 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 98 A C -1.361 176.394 177.584 0.285 0.000 1.136 98 A CA -0.440 51.731 52.037 0.223 0.000 0.710 98 A CB 1.702 20.643 19.000 -0.099 0.000 1.303 98 A HN 0.569 nan 8.150 nan 0.000 0.413 99 F N -1.168 118.845 119.950 0.105 0.000 2.640 99 F HA 0.875 5.402 4.527 -0.000 0.000 0.324 99 F C -0.343 175.500 175.800 0.072 0.000 1.077 99 F CA -1.139 56.945 58.000 0.139 0.000 0.965 99 F CB 1.299 40.424 39.000 0.208 0.000 1.351 99 F HN 0.682 nan 8.300 nan 0.000 0.487 100 R N 0.262 120.856 120.500 0.157 0.000 2.410 100 R HA 0.472 4.812 4.340 -0.000 0.000 0.288 100 R C 1.229 177.552 176.300 0.038 0.000 1.051 100 R CA 0.236 56.346 56.100 0.018 0.000 1.021 100 R CB 1.373 31.747 30.300 0.123 0.000 1.032 100 R HN 1.058 nan 8.270 nan 0.000 0.481 101 G N 1.805 110.541 108.800 -0.107 0.000 2.501 101 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 101 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 101 G C 0.718 175.608 174.900 -0.016 0.000 1.114 101 G CA 0.711 45.777 45.100 -0.056 0.000 0.757 101 G HN 0.431 nan 8.290 nan 0.000 0.559 102 V N -0.594 119.279 119.914 -0.068 0.000 2.992 102 V HA 0.184 4.304 4.120 -0.000 0.000 0.250 102 V C 0.673 176.511 176.094 -0.427 0.000 1.090 102 V CA 0.584 62.725 62.300 -0.265 0.000 1.101 102 V CB -0.215 31.401 31.823 -0.344 0.000 0.743 102 V HN 0.328 nan 8.190 nan 0.000 0.468 103 H N -0.564 118.566 119.070 0.099 0.000 2.851 103 H HA 0.315 4.871 4.556 -0.000 0.000 0.372 103 H C 0.885 176.286 175.328 0.122 0.000 1.158 103 H CA 0.455 56.549 56.048 0.078 0.000 1.159 103 H CB 2.155 31.954 29.762 0.061 0.000 1.757 103 H HN 0.131 nan 8.280 nan 0.000 0.546 104 T N -1.137 113.505 114.554 0.147 0.000 3.067 104 T HA 0.002 4.352 4.350 -0.000 0.000 0.261 104 T C 0.421 175.177 174.700 0.093 0.000 1.110 104 T CA 0.080 62.161 62.100 -0.032 0.000 1.113 104 T CB 0.126 68.884 68.868 -0.182 0.000 0.917 104 T HN 0.335 nan 8.240 nan 0.000 0.499 105 E N 1.408 121.693 120.200 0.141 0.000 2.414 105 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 105 E C -0.492 176.338 176.600 0.384 0.000 1.000 105 E CA -0.241 56.241 56.400 0.137 0.000 0.914 105 E CB 0.193 29.927 29.700 0.056 0.000 0.948 105 E HN 0.427 nan 8.360 nan 0.000 0.444 106 W N 3.101 124.456 121.300 0.092 0.000 2.184 106 W HA 0.419 5.079 4.660 -0.000 0.000 0.338 106 W C -0.438 176.167 176.519 0.143 0.000 1.257 106 W CA -0.530 56.911 57.345 0.159 0.000 1.243 106 W CB -0.146 29.404 29.460 0.150 0.000 1.122 106 W HN 0.304 nan 8.180 nan 0.000 0.585 107 L N 3.033 124.487 121.223 0.386 0.000 2.431 107 L HA 0.294 4.634 4.340 -0.000 0.000 0.266 107 L C 0.009 177.020 176.870 0.235 0.000 0.978 107 L CA -0.822 54.171 54.840 0.255 0.000 0.822 107 L CB 1.559 43.722 42.059 0.173 0.000 1.310 107 L HN 0.331 nan 8.230 nan 0.000 0.409 108 N N 3.730 122.569 118.700 0.232 0.000 2.472 108 N HA 0.497 5.237 4.740 -0.000 0.000 0.277 108 N C -1.127 174.514 175.510 0.218 0.000 1.081 108 N CA -0.359 52.832 53.050 0.235 0.000 0.973 108 N CB 1.652 40.332 38.487 0.323 0.000 1.105 108 N HN 0.391 nan 8.380 nan 0.000 0.470 109 M N 0.712 120.458 119.600 0.245 0.000 2.501 109 M HA 0.189 4.669 4.480 -0.000 0.000 0.293 109 M C -0.659 175.817 176.300 0.294 0.000 1.192 109 M CA -0.751 54.697 55.300 0.245 0.000 0.886 109 M CB 1.973 34.696 32.600 0.204 0.000 1.710 109 M HN 0.545 nan 8.290 nan 0.000 0.457 110 D N 0.931 121.473 120.400 0.237 0.000 2.533 110 D HA -0.003 4.637 4.640 -0.000 0.000 0.236 110 D C 0.662 177.130 176.300 0.279 0.000 1.137 110 D CA 0.233 54.356 54.000 0.205 0.000 0.867 110 D CB 0.978 41.873 40.800 0.158 0.000 1.170 110 D HN 0.655 nan 8.370 nan 0.000 0.474 111 c N 2.379 121.056 118.600 0.129 0.000 2.449 111 c HA -0.083 4.487 4.570 -0.000 0.000 0.283 111 c C 2.419 176.583 174.090 0.122 0.000 1.453 111 c CA 1.007 57.349 56.329 0.022 0.000 1.779 111 c CB -1.497 40.908 42.510 -0.176 0.000 1.779 111 c HN 0.703 nan 8.230 nan 0.000 0.546 112 S N -0.478 115.317 115.700 0.158 0.000 2.548 112 S HA 0.063 4.532 4.470 -0.000 0.000 0.215 112 S C 0.614 175.342 174.600 0.214 0.000 0.976 112 S CA 0.002 58.292 58.200 0.150 0.000 0.908 112 S CB -0.264 62.989 63.200 0.088 0.000 0.781 112 S HN 0.437 nan 8.310 nan 0.000 0.519 113 S N 3.220 119.096 115.700 0.293 0.000 2.558 113 S HA 0.275 4.745 4.470 -0.000 0.000 0.287 113 S C 0.463 175.260 174.600 0.329 0.000 1.321 113 S CA 0.306 58.660 58.200 0.257 0.000 1.048 113 S CB 0.448 63.780 63.200 0.221 0.000 0.844 113 S HN 0.730 nan 8.310 nan 0.000 0.512 114 T N 0.204 114.853 114.554 0.159 0.000 2.795 114 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 114 T C -0.282 174.403 174.700 -0.025 0.000 0.980 114 T CA -0.790 61.398 62.100 0.148 0.000 1.012 114 T CB 0.146 69.073 68.868 0.098 0.000 0.936 114 T HN 0.537 nan 8.240 nan 0.000 0.457 115 C N 2.034 121.279 119.300 -0.092 0.000 3.080 115 C HA 0.759 5.218 4.460 -0.000 0.000 0.307 115 C C 0.922 175.854 174.990 -0.097 0.000 1.311 115 C CA -0.808 57.987 59.018 -0.371 0.000 1.533 115 C CB 2.066 29.092 27.740 -1.189 0.000 1.970 115 C HN 1.080 nan 8.230 nan 0.000 0.467 116 S N 0.520 116.141 115.700 -0.132 0.000 0.000 116 S HA 0.722 5.192 4.470 -0.000 0.000 0.000 116 S C -0.561 174.126 174.600 0.145 0.000 0.000 116 S CA -0.095 58.085 58.200 -0.034 0.000 0.000 116 S CB 0.203 63.296 63.200 -0.177 0.000 0.000 116 S HN 0.731 nan 8.310 nan 0.000 0.000 117 F N -2.899 117.034 119.950 -0.029 0.000 2.817 117 F HA 0.783 5.310 4.527 -0.000 0.000 0.317 117 F C -1.641 174.241 175.800 0.135 0.000 1.168 117 F CA -1.276 56.767 58.000 0.071 0.000 0.911 117 F CB 0.976 40.060 39.000 0.140 0.000 1.337 117 F HN 0.266 nan 8.300 nan 0.000 0.464 118 V N 1.034 121.189 119.914 0.401 0.000 2.686 118 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 118 V C -0.749 175.606 176.094 0.435 0.000 1.065 118 V CA -0.770 61.708 62.300 0.297 0.000 0.894 118 V CB 1.712 33.723 31.823 0.313 0.000 1.004 118 V HN 1.123 nan 8.190 nan 0.000 0.424 119 c N 3.955 122.827 118.600 0.453 0.000 2.351 119 c HA 0.788 5.357 4.570 -0.000 0.000 0.359 119 c C 0.071 174.441 174.090 0.467 0.000 1.193 119 c CA -0.752 55.882 56.329 0.508 0.000 2.270 119 c CB 1.113 44.052 42.510 0.715 0.000 2.369 119 c HN 0.946 nan 8.230 nan 0.000 0.553 120 K N 1.445 122.089 120.400 0.405 0.000 2.501 120 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 120 K C -1.460 175.291 176.600 0.251 0.000 0.934 120 K CA -0.338 56.032 56.287 0.139 0.000 0.797 120 K CB 1.428 33.871 32.500 -0.095 0.000 1.270 120 K HN 0.756 nan 8.250 nan 0.000 0.431 121 F N 0.034 120.019 119.950 0.058 0.000 2.662 121 F HA 0.514 5.041 4.527 -0.000 0.000 0.312 121 F C -1.293 174.500 175.800 -0.012 0.000 1.113 121 F CA -1.186 56.831 58.000 0.029 0.000 0.951 121 F CB 1.245 40.203 39.000 -0.069 0.000 1.344 121 F HN 0.321 nan 8.300 nan 0.000 0.462 122 K N 2.131 122.633 120.400 0.170 0.000 2.258 122 K HA 0.700 5.020 4.320 -0.000 0.000 0.284 122 K C -0.029 176.586 176.600 0.026 0.000 1.051 122 K CA -0.344 55.812 56.287 -0.218 0.000 0.923 122 K CB 1.189 33.532 32.500 -0.262 0.000 1.046 122 K HN 0.952 nan 8.250 nan 0.000 0.474 123 A N 0.000 122.749 122.820 -0.118 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.053 52.037 0.027 0.000 0.836 123 A CB 0.000 18.976 19.000 -0.039 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486