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 1s7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE LYFQGNMKYL CLIYFDEAKL AAVPAEELAA IVDECMTYSD QLGKAGHYIA DATA SEQUENCE SHALQSVQTA TTLRHQGGRL AMTDGPFAET KEQLGGFYLI EARDLNQALQ DATA SEQUENCE IAAKIPPGRL GCVEVRPVKE WEGS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.616 176.870 -0.423 0.000 1.165 1 L CA 0.000 54.640 54.840 -0.334 0.000 0.813 1 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 2 Y N 1.671 121.982 120.300 0.019 0.000 2.487 2 Y HA 0.453 5.002 4.550 -0.003 0.000 0.337 2 Y C -0.043 175.868 175.900 0.018 0.000 1.076 2 Y CA -0.643 57.485 58.100 0.047 0.000 1.115 2 Y CB 1.294 39.793 38.460 0.065 0.000 1.235 2 Y HN 0.340 nan 8.280 nan 0.000 0.468 3 F N 2.646 122.606 119.950 0.016 0.000 2.563 3 F HA 0.092 4.617 4.527 -0.003 0.000 0.363 3 F C 0.126 175.837 175.800 -0.148 0.000 1.123 3 F CA -0.382 57.501 58.000 -0.195 0.000 1.307 3 F CB 0.628 39.322 39.000 -0.511 0.000 1.115 3 F HN 0.378 nan 8.300 nan 0.000 0.592 4 Q N 5.868 125.163 119.800 -0.843 0.000 2.406 4 Q HA 0.266 4.604 4.340 -0.003 0.000 0.242 4 Q C 0.863 176.602 176.000 -0.436 0.000 1.036 4 Q CA 0.370 55.881 55.803 -0.487 0.000 0.904 4 Q CB 0.582 29.108 28.738 -0.353 0.000 1.244 4 Q HN 1.020 nan 8.270 nan 0.000 0.478 5 G N 3.776 112.544 108.800 -0.053 0.000 2.448 5 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.904 5 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.904 5 G C -0.085 175.001 174.900 0.310 0.000 1.410 5 G CA 0.500 45.731 45.100 0.219 0.000 0.886 5 G HN 0.999 nan 8.290 nan 0.000 0.502 6 N N -2.592 116.293 118.700 0.309 0.000 2.929 6 N HA -0.119 4.619 4.740 -0.003 0.000 0.249 6 N C -0.103 175.623 175.510 0.360 0.000 1.095 6 N CA 0.226 53.444 53.050 0.281 0.000 0.670 6 N CB -0.653 37.954 38.487 0.199 0.000 0.968 6 N HN 0.480 nan 8.380 nan 0.000 0.564 7 M N 1.454 121.214 119.600 0.265 0.000 2.120 7 M HA 0.223 4.701 4.480 -0.003 0.000 0.354 7 M C 0.465 176.733 176.300 -0.054 0.000 1.287 7 M CA 0.551 55.860 55.300 0.015 0.000 1.103 7 M CB 0.730 33.355 32.600 0.042 0.000 1.623 7 M HN 0.054 nan 8.290 nan 0.000 0.471 8 K N 3.208 123.454 120.400 -0.257 0.000 2.156 8 K HA 0.657 4.975 4.320 -0.003 0.000 0.254 8 K C -1.532 174.762 176.600 -0.511 0.000 0.950 8 K CA -0.516 55.663 56.287 -0.181 0.000 0.849 8 K CB 1.951 34.425 32.500 -0.044 0.000 1.100 8 K HN 0.423 nan 8.250 nan 0.000 0.434 9 Y N 0.842 121.163 120.300 0.036 0.000 2.492 9 Y HA 0.344 4.892 4.550 -0.002 0.000 0.346 9 Y C -0.884 175.048 175.900 0.053 0.000 0.997 9 Y CA -1.194 56.923 58.100 0.028 0.000 1.025 9 Y CB 1.515 39.989 38.460 0.023 0.000 1.263 9 Y HN 0.314 nan 8.280 nan 0.000 0.454 10 L N 3.356 124.685 121.223 0.176 0.000 2.257 10 L HA 0.568 4.906 4.340 -0.003 0.000 0.290 10 L C -1.111 175.867 176.870 0.180 0.000 1.044 10 L CA -0.535 54.395 54.840 0.149 0.000 0.810 10 L CB 0.267 42.354 42.059 0.047 0.000 1.193 10 L HN 0.798 nan 8.230 nan 0.000 0.425 11 C N 6.541 125.976 119.300 0.225 0.000 2.203 11 C HA 0.441 4.899 4.460 -0.003 0.000 0.325 11 C C 0.249 175.363 174.990 0.207 0.000 1.156 11 C CA -1.089 58.043 59.018 0.190 0.000 1.597 11 C CB -0.878 26.959 27.740 0.161 0.000 2.148 11 C HN 0.626 nan 8.230 nan 0.000 0.472 12 L N 4.611 125.924 121.223 0.151 0.000 2.281 12 L HA 0.439 4.777 4.340 -0.003 0.000 0.285 12 L C 0.016 176.885 176.870 -0.001 0.000 1.074 12 L CA -0.020 54.849 54.840 0.047 0.000 0.817 12 L CB 0.460 42.540 42.059 0.034 0.000 1.168 12 L HN 0.556 nan 8.230 nan 0.000 0.434 13 I N 3.962 124.493 120.570 -0.064 0.000 2.301 13 I HA 0.210 4.378 4.170 -0.003 0.000 0.292 13 I C -0.707 175.309 176.117 -0.168 0.000 1.046 13 I CA -0.196 61.117 61.300 0.021 0.000 1.282 13 I CB 0.233 38.326 38.000 0.154 0.000 1.409 13 I HN 0.396 nan 8.210 nan 0.000 0.484 14 Y N 7.393 127.753 120.300 0.100 0.000 2.377 14 Y HA 0.664 5.212 4.550 -0.004 0.000 0.339 14 Y C -0.203 175.774 175.900 0.129 0.000 1.011 14 Y CA -0.778 57.326 58.100 0.007 0.000 1.093 14 Y CB 1.540 40.017 38.460 0.029 0.000 1.201 14 Y HN 0.446 nan 8.280 nan 0.000 0.455 15 F N -0.460 119.617 119.950 0.210 0.000 2.725 15 F HA 0.330 4.857 4.527 -0.001 0.000 0.309 15 F C -1.487 174.380 175.800 0.112 0.000 1.132 15 F CA -1.555 56.524 58.000 0.131 0.000 0.957 15 F CB 0.844 39.895 39.000 0.085 0.000 1.286 15 F HN 0.268 nan 8.300 nan 0.000 0.440 16 D N 2.219 122.839 120.400 0.367 0.000 2.346 16 D HA 0.106 4.744 4.640 -0.003 0.000 0.260 16 D C 0.802 177.307 176.300 0.343 0.000 1.252 16 D CA 0.520 54.666 54.000 0.242 0.000 0.895 16 D CB 1.123 42.021 40.800 0.162 0.000 1.097 16 D HN 0.797 nan 8.370 nan 0.000 0.489 17 E N 2.495 122.845 120.200 0.250 0.000 2.118 17 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 17 E C 1.582 178.290 176.600 0.180 0.000 0.992 17 E CA 1.003 57.567 56.400 0.273 0.000 0.804 17 E CB 0.077 29.868 29.700 0.151 0.000 0.741 17 E HN 0.599 nan 8.360 nan 0.000 0.458 18 A N 0.839 123.734 122.820 0.124 0.000 2.259 18 A HA -0.131 4.187 4.320 -0.003 0.000 0.212 18 A C 1.383 179.011 177.584 0.074 0.000 1.178 18 A CA 0.895 52.982 52.037 0.083 0.000 0.734 18 A CB -0.076 18.961 19.000 0.061 0.000 0.774 18 A HN 0.043 nan 8.150 nan 0.000 0.481 19 K N -0.770 119.686 120.400 0.093 0.000 2.438 19 K HA 0.373 4.691 4.320 -0.003 0.000 0.205 19 K C 0.508 177.125 176.600 0.029 0.000 1.033 19 K CA -0.146 56.177 56.287 0.059 0.000 1.089 19 K CB 0.375 32.913 32.500 0.063 0.000 0.857 19 K HN 0.380 nan 8.250 nan 0.000 0.522 20 L N 0.218 121.465 121.223 0.040 0.000 2.558 20 L HA 0.096 4.434 4.340 -0.003 0.000 0.225 20 L C 2.109 178.980 176.870 0.003 0.000 1.128 20 L CA 0.283 55.121 54.840 -0.003 0.000 0.868 20 L CB -0.070 42.004 42.059 0.025 0.000 1.006 20 L HN 0.174 nan 8.230 nan 0.000 0.454 21 A N 0.160 122.991 122.820 0.018 0.000 1.935 21 A HA 0.058 4.376 4.320 -0.003 0.000 0.214 21 A C 2.468 180.055 177.584 0.005 0.000 1.178 21 A CA 1.191 53.236 52.037 0.014 0.000 0.640 21 A CB -0.298 18.714 19.000 0.020 0.000 0.825 21 A HN 0.313 nan 8.150 nan 0.000 0.447 22 A N -0.386 122.437 122.820 0.004 0.000 2.066 22 A HA 0.271 4.589 4.320 -0.003 0.000 0.218 22 A C 0.912 178.489 177.584 -0.011 0.000 1.157 22 A CA 0.717 52.753 52.037 -0.001 0.000 0.670 22 A CB -0.540 18.462 19.000 0.002 0.000 0.804 22 A HN 0.288 nan 8.150 nan 0.000 0.453 23 V N 3.186 123.087 119.914 -0.021 0.000 2.455 23 V HA 0.182 4.300 4.120 -0.003 0.000 0.273 23 V C -2.074 174.004 176.094 -0.026 0.000 1.045 23 V CA -1.697 60.583 62.300 -0.033 0.000 0.976 23 V CB 0.598 32.385 31.823 -0.059 0.000 0.993 23 V HN 0.344 nan 8.190 nan 0.000 0.475 24 P HA -0.007 nan 4.420 nan 0.000 0.261 24 P C 0.746 178.035 177.300 -0.019 0.000 1.183 24 P CA 0.260 63.350 63.100 -0.017 0.000 0.761 24 P CB 0.921 32.611 31.700 -0.016 0.000 0.785 25 A N 3.802 126.614 122.820 -0.014 0.000 1.958 25 A HA -0.252 4.066 4.320 -0.003 0.000 0.221 25 A C 2.225 179.801 177.584 -0.013 0.000 1.178 25 A CA 2.069 54.098 52.037 -0.012 0.000 0.642 25 A CB -1.086 17.910 19.000 -0.006 0.000 0.816 25 A HN 0.669 nan 8.150 nan 0.000 0.453 26 E N -0.610 119.583 120.200 -0.012 0.000 2.107 26 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 26 E C 2.027 178.618 176.600 -0.016 0.000 0.982 26 E CA 1.109 57.502 56.400 -0.012 0.000 0.809 26 E CB -0.127 29.567 29.700 -0.010 0.000 0.756 26 E HN 0.800 nan 8.360 nan 0.000 0.459 27 E N -0.025 120.163 120.200 -0.021 0.000 2.152 27 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 27 E C 2.003 178.582 176.600 -0.034 0.000 0.983 27 E CA 0.419 56.803 56.400 -0.027 0.000 0.818 27 E CB 0.055 29.737 29.700 -0.030 0.000 0.758 27 E HN 0.214 nan 8.360 nan 0.000 0.467 28 L N 0.750 121.951 121.223 -0.037 0.000 2.141 28 L HA -0.025 4.313 4.340 -0.003 0.000 0.209 28 L C 2.253 179.105 176.870 -0.031 0.000 1.094 28 L CA 1.810 56.622 54.840 -0.046 0.000 0.763 28 L CB -0.581 41.452 42.059 -0.044 0.000 0.908 28 L HN 0.241 nan 8.230 nan 0.000 0.437 29 A N -1.249 121.559 122.820 -0.020 0.000 1.968 29 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 29 A C 2.436 180.015 177.584 -0.009 0.000 1.169 29 A CA 1.242 53.273 52.037 -0.010 0.000 0.638 29 A CB -0.738 18.258 19.000 -0.007 0.000 0.812 29 A HN 0.410 nan 8.150 nan 0.000 0.446 30 A N 0.329 123.140 122.820 -0.014 0.000 1.877 30 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 30 A C 2.074 179.651 177.584 -0.011 0.000 1.186 30 A CA 1.507 53.537 52.037 -0.012 0.000 0.620 30 A CB -0.636 18.354 19.000 -0.016 0.000 0.822 30 A HN 0.480 nan 8.150 nan 0.000 0.443 31 I N -0.261 120.296 120.570 -0.021 0.000 2.208 31 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 31 I C 2.294 178.413 176.117 0.003 0.000 1.097 31 I CA 1.246 62.533 61.300 -0.022 0.000 1.363 31 I CB -0.313 37.659 38.000 -0.047 0.000 1.051 31 I HN 0.163 nan 8.210 nan 0.000 0.413 32 V N 0.256 120.172 119.914 0.003 0.000 2.407 32 V HA -0.286 3.832 4.120 -0.003 0.000 0.248 32 V C 2.111 178.220 176.094 0.024 0.000 1.055 32 V CA 1.868 64.179 62.300 0.018 0.000 1.049 32 V CB -0.584 31.246 31.823 0.011 0.000 0.662 32 V HN 0.432 nan 8.190 nan 0.000 0.455 33 D N -0.202 120.208 120.400 0.016 0.000 2.123 33 D HA -0.124 4.514 4.640 -0.003 0.000 0.200 33 D C 2.211 178.531 176.300 0.034 0.000 0.976 33 D CA 1.122 55.134 54.000 0.019 0.000 0.831 33 D CB 0.057 40.863 40.800 0.010 0.000 0.974 33 D HN 0.560 nan 8.370 nan 0.000 0.469 34 E N 0.085 120.304 120.200 0.032 0.000 2.153 34 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 34 E C 2.214 178.875 176.600 0.102 0.000 0.988 34 E CA 0.393 56.822 56.400 0.048 0.000 0.811 34 E CB -0.052 29.655 29.700 0.012 0.000 0.746 34 E HN 0.211 nan 8.360 nan 0.000 0.466 35 C N 0.615 119.977 119.300 0.102 0.000 2.446 35 C HA -0.085 4.374 4.460 -0.003 0.000 0.277 35 C C 2.585 177.686 174.990 0.184 0.000 1.275 35 C CA 0.603 59.732 59.018 0.185 0.000 1.727 35 C CB -0.597 27.233 27.740 0.151 0.000 2.010 35 C HN 0.442 nan 8.230 nan 0.000 0.486 36 M N -0.541 119.112 119.600 0.087 0.000 2.132 36 M HA -0.117 4.362 4.480 -0.003 0.000 0.263 36 M C 2.116 178.434 176.300 0.031 0.000 1.065 36 M CA 1.811 57.129 55.300 0.031 0.000 1.122 36 M CB -1.305 31.296 32.600 0.001 0.000 1.365 36 M HN 0.393 nan 8.290 nan 0.000 0.411 37 T N -0.192 114.398 114.554 0.061 0.000 2.746 37 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 37 T C 1.618 176.375 174.700 0.096 0.000 1.039 37 T CA 1.289 63.424 62.100 0.057 0.000 1.142 37 T CB -0.434 68.473 68.868 0.064 0.000 0.866 37 T HN 0.317 nan 8.240 nan 0.000 0.444 38 Y N 1.990 122.313 120.300 0.039 0.000 2.200 38 Y HA -0.115 4.433 4.550 -0.003 0.000 0.290 38 Y C 2.691 178.660 175.900 0.115 0.000 1.137 38 Y CA 0.968 59.108 58.100 0.066 0.000 1.163 38 Y CB -0.525 37.976 38.460 0.067 0.000 0.988 38 Y HN 0.113 nan 8.280 nan 0.000 0.518 39 S N 0.180 115.951 115.700 0.118 0.000 2.382 39 S HA -0.195 4.273 4.470 -0.003 0.000 0.228 39 S C 1.571 175.997 174.600 -0.289 0.000 1.027 39 S CA 1.452 59.632 58.200 -0.033 0.000 0.991 39 S CB -0.356 62.755 63.200 -0.148 0.000 0.823 39 S HN 0.551 nan 8.310 nan 0.000 0.469 40 D N 1.459 121.737 120.400 -0.205 0.000 2.117 40 D HA -0.094 4.544 4.640 -0.003 0.000 0.198 40 D C 2.149 178.359 176.300 -0.151 0.000 0.982 40 D CA 0.993 54.878 54.000 -0.193 0.000 0.828 40 D CB -0.336 40.394 40.800 -0.116 0.000 0.967 40 D HN 0.512 nan 8.370 nan 0.000 0.464 41 Q N 0.216 119.935 119.800 -0.135 0.000 2.124 41 Q HA -0.044 4.294 4.340 -0.003 0.000 0.202 41 Q C 2.558 178.480 176.000 -0.131 0.000 0.977 41 Q CA 0.606 56.338 55.803 -0.118 0.000 0.850 41 Q CB -0.033 28.641 28.738 -0.107 0.000 0.901 41 Q HN 0.297 nan 8.270 nan 0.000 0.429 42 L N 0.021 121.120 121.223 -0.207 0.000 2.046 42 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 42 L C 2.399 179.304 176.870 0.058 0.000 1.077 42 L CA 1.161 55.972 54.840 -0.049 0.000 0.747 42 L CB -0.832 41.239 42.059 0.020 0.000 0.896 42 L HN 0.368 nan 8.230 nan 0.000 0.432 43 G N -0.038 108.741 108.800 -0.037 0.000 2.446 43 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.217 43 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.217 43 G C 1.651 176.534 174.900 -0.029 0.000 1.168 43 G CA 0.501 45.583 45.100 -0.030 0.000 0.771 43 G HN 0.288 nan 8.290 nan 0.000 0.551 44 K N 0.615 120.982 120.400 -0.055 0.000 2.147 44 K HA 0.045 4.363 4.320 -0.003 0.000 0.205 44 K C 2.733 179.305 176.600 -0.046 0.000 1.049 44 K CA 0.914 57.174 56.287 -0.045 0.000 0.936 44 K CB -0.129 32.345 32.500 -0.044 0.000 0.722 44 K HN 0.301 nan 8.250 nan 0.000 0.446 45 A N 0.336 123.129 122.820 -0.046 0.000 2.119 45 A HA 0.129 4.447 4.320 -0.003 0.000 0.216 45 A C 1.531 178.970 177.584 -0.242 0.000 1.152 45 A CA 1.111 53.091 52.037 -0.095 0.000 0.708 45 A CB -0.199 18.810 19.000 0.015 0.000 0.805 45 A HN 0.421 nan 8.150 nan 0.000 0.460 46 G N -2.086 106.623 108.800 -0.151 0.000 2.157 46 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.239 46 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.239 46 G C 0.699 175.519 174.900 -0.133 0.000 0.982 46 G CA 0.537 45.552 45.100 -0.142 0.000 0.650 46 G HN 0.597 nan 8.290 nan 0.000 0.527 47 H N -1.460 117.662 119.070 0.085 0.000 2.465 47 H HA 0.125 4.679 4.556 -0.003 0.000 0.289 47 H C 1.150 176.562 175.328 0.140 0.000 1.022 47 H CA 0.481 56.591 56.048 0.103 0.000 1.340 47 H CB 0.093 29.904 29.762 0.081 0.000 1.437 47 H HN 0.478 nan 8.280 nan 0.000 0.539 48 Y N 1.119 121.506 120.300 0.145 0.000 2.620 48 Y HA -0.028 4.520 4.550 -0.003 0.000 0.330 48 Y C 1.117 177.063 175.900 0.077 0.000 1.186 48 Y CA 0.478 58.639 58.100 0.102 0.000 1.467 48 Y CB 0.242 38.725 38.460 0.037 0.000 1.262 48 Y HN -0.047 nan 8.280 nan 0.000 0.550 49 I N 3.125 123.460 120.570 -0.392 0.000 3.878 49 I HA 0.416 4.584 4.170 -0.003 0.000 0.273 49 I C 0.128 175.991 176.117 -0.424 0.000 1.165 49 I CA 0.181 61.354 61.300 -0.212 0.000 1.360 49 I CB 0.424 38.379 38.000 -0.075 0.000 1.539 49 I HN 0.594 nan 8.210 nan 0.000 0.447 50 A N 0.442 122.818 122.820 -0.740 0.000 2.597 50 A HA 0.718 5.037 4.320 -0.003 0.000 0.292 50 A C -1.167 175.999 177.584 -0.698 0.000 1.057 50 A CA -0.038 51.650 52.037 -0.582 0.000 0.674 50 A CB 1.438 20.404 19.000 -0.057 0.000 1.278 50 A HN 0.207 nan 8.150 nan 0.000 0.416 51 S N 0.762 116.014 115.700 -0.746 0.000 2.543 51 S HA 0.830 5.298 4.470 -0.003 0.000 0.274 51 S C -1.493 172.402 174.600 -1.175 0.000 1.149 51 S CA -0.704 56.834 58.200 -1.104 0.000 0.866 51 S CB 1.460 63.928 63.200 -1.219 0.000 1.111 51 S HN 1.144 nan 8.310 nan 0.000 0.457 52 H N 0.070 118.509 119.070 -1.052 0.000 3.079 52 H HA 0.682 5.236 4.556 -0.003 0.000 0.356 52 H C -0.511 174.618 175.328 -0.331 0.000 1.221 52 H CA -0.263 55.475 56.048 -0.516 0.000 1.185 52 H CB 1.933 31.515 29.762 -0.300 0.000 1.882 52 H HN 1.086 nan 8.280 nan 0.000 0.543 53 A N 3.114 125.944 122.820 0.017 0.000 2.306 53 A HA 0.621 4.939 4.320 -0.003 0.000 0.314 53 A C -0.301 177.338 177.584 0.092 0.000 1.164 53 A CA -0.558 51.516 52.037 0.063 0.000 0.822 53 A CB 0.538 19.585 19.000 0.078 0.000 1.130 53 A HN 0.483 nan 8.150 nan 0.000 0.496 54 L N 1.699 122.979 121.223 0.095 0.000 2.344 54 L HA 0.354 4.692 4.340 -0.003 0.000 0.272 54 L C 0.601 177.511 176.870 0.067 0.000 1.035 54 L CA -0.585 54.299 54.840 0.074 0.000 0.807 54 L CB 1.370 43.464 42.059 0.058 0.000 1.237 54 L HN 0.806 nan 8.230 nan 0.000 0.442 55 Q N 0.434 120.264 119.800 0.049 0.000 2.396 55 Q HA 0.142 4.481 4.340 -0.003 0.000 0.221 55 Q C 0.126 176.153 176.000 0.044 0.000 1.025 55 Q CA -0.330 55.502 55.803 0.049 0.000 0.946 55 Q CB 1.119 29.878 28.738 0.035 0.000 1.224 55 Q HN 0.634 nan 8.270 nan 0.000 0.539 56 S N -0.318 115.412 115.700 0.049 0.000 2.559 56 S HA -0.067 4.401 4.470 -0.003 0.000 0.282 56 S C 1.256 175.874 174.600 0.029 0.000 1.336 56 S CA -0.087 58.139 58.200 0.043 0.000 1.037 56 S CB 0.469 63.698 63.200 0.048 0.000 0.853 56 S HN 0.510 nan 8.310 nan 0.000 0.523 57 V N 2.937 122.866 119.914 0.024 0.000 2.867 57 V HA -0.140 3.978 4.120 -0.003 0.000 0.260 57 V C 2.031 178.141 176.094 0.026 0.000 1.099 57 V CA 1.742 64.060 62.300 0.029 0.000 1.122 57 V CB -1.264 30.578 31.823 0.033 0.000 0.708 57 V HN 0.896 nan 8.190 nan 0.000 0.490 58 Q N 1.442 121.257 119.800 0.024 0.000 2.291 58 Q HA -0.118 4.220 4.340 -0.003 0.000 0.205 58 Q C 2.314 178.325 176.000 0.018 0.000 0.970 58 Q CA 1.935 57.750 55.803 0.020 0.000 0.876 58 Q CB -0.272 28.478 28.738 0.021 0.000 0.935 58 Q HN 0.935 nan 8.270 nan 0.000 0.455 59 T N -2.654 111.913 114.554 0.021 0.000 3.100 59 T HA 0.356 4.704 4.350 -0.003 0.000 0.253 59 T C 0.704 175.414 174.700 0.017 0.000 1.118 59 T CA 0.107 62.218 62.100 0.018 0.000 1.058 59 T CB 0.184 69.063 68.868 0.019 0.000 0.953 59 T HN 0.167 nan 8.240 nan 0.000 0.515 60 A N 1.190 124.024 122.820 0.022 0.000 2.332 60 A HA 0.598 4.916 4.320 -0.003 0.000 0.258 60 A C 0.188 177.785 177.584 0.021 0.000 1.087 60 A CA -0.348 51.705 52.037 0.026 0.000 0.802 60 A CB 0.283 19.309 19.000 0.043 0.000 1.042 60 A HN 0.399 nan 8.150 nan 0.000 0.489 61 T N 1.234 115.800 114.554 0.020 0.000 2.921 61 T HA 0.547 4.895 4.350 -0.003 0.000 0.297 61 T C -0.614 174.096 174.700 0.016 0.000 1.013 61 T CA -0.279 61.828 62.100 0.012 0.000 0.990 61 T CB 1.576 70.446 68.868 0.003 0.000 1.023 61 T HN 0.635 nan 8.240 nan 0.000 0.447 62 T N 3.576 118.139 114.554 0.015 0.000 2.823 62 T HA 0.649 4.997 4.350 -0.003 0.000 0.279 62 T C -0.469 174.223 174.700 -0.014 0.000 0.998 62 T CA -0.648 61.464 62.100 0.020 0.000 0.994 62 T CB 0.693 69.590 68.868 0.048 0.000 0.960 62 T HN 0.332 nan 8.240 nan 0.000 0.448 63 L N 3.083 124.287 121.223 -0.033 0.000 2.313 63 L HA 0.652 4.990 4.340 -0.003 0.000 0.283 63 L C 0.150 176.929 176.870 -0.151 0.000 1.013 63 L CA -0.800 53.976 54.840 -0.106 0.000 0.816 63 L CB 1.665 43.648 42.059 -0.128 0.000 1.236 63 L HN 0.390 nan 8.230 nan 0.000 0.419 64 R N 2.273 122.661 120.500 -0.187 0.000 2.561 64 R HA 0.412 4.750 4.340 -0.003 0.000 0.297 64 R C -1.109 175.056 176.300 -0.225 0.000 0.969 64 R CA -0.690 55.323 56.100 -0.145 0.000 0.879 64 R CB 1.246 31.527 30.300 -0.031 0.000 1.178 64 R HN 0.605 nan 8.270 nan 0.000 0.445 65 H N 3.799 122.875 119.070 0.011 0.000 2.652 65 H HA 0.060 4.614 4.556 -0.003 0.000 0.298 65 H C -0.056 175.277 175.328 0.008 0.000 1.076 65 H CA -0.290 55.762 56.048 0.008 0.000 1.360 65 H CB 2.042 31.807 29.762 0.006 0.000 1.421 65 H HN 0.574 nan 8.280 nan 0.000 0.464 66 Q N 3.024 122.873 119.800 0.083 0.000 2.225 66 Q HA 0.081 4.419 4.340 -0.003 0.000 0.357 66 Q C 1.708 177.740 176.000 0.053 0.000 1.007 66 Q CA 0.548 56.383 55.803 0.054 0.000 0.776 66 Q CB -0.049 28.704 28.738 0.026 0.000 2.677 66 Q HN 0.751 nan 8.270 nan 0.000 0.438 67 G N -0.439 108.383 108.800 0.037 0.000 2.733 67 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.213 67 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.213 67 G C 0.901 175.825 174.900 0.039 0.000 1.351 67 G CA 0.907 46.025 45.100 0.030 0.000 0.853 67 G HN 0.579 nan 8.290 nan 0.000 0.590 68 G N -0.820 108.003 108.800 0.039 0.000 4.008 68 G HA2 0.324 4.282 3.960 -0.003 0.000 0.278 68 G HA3 0.324 4.282 3.960 -0.003 0.000 0.278 68 G C 0.301 175.234 174.900 0.054 0.000 1.021 68 G CA -0.396 44.731 45.100 0.046 0.000 0.833 68 G HN 0.209 nan 8.290 nan 0.000 0.454 69 R N 0.379 120.907 120.500 0.046 0.000 2.428 69 R HA 0.548 4.886 4.340 -0.003 0.000 0.294 69 R C -1.260 175.052 176.300 0.019 0.000 1.000 69 R CA -0.970 55.148 56.100 0.030 0.000 0.960 69 R CB 2.021 32.330 30.300 0.015 0.000 1.076 69 R HN 0.126 nan 8.270 nan 0.000 0.475 70 L N 1.440 122.657 121.223 -0.011 0.000 2.296 70 L HA 0.580 4.918 4.340 -0.003 0.000 0.286 70 L C -0.758 176.067 176.870 -0.075 0.000 1.023 70 L CA -0.372 54.417 54.840 -0.085 0.000 0.812 70 L CB 1.494 43.499 42.059 -0.091 0.000 1.223 70 L HN 0.803 nan 8.230 nan 0.000 0.421 71 A N 6.435 129.199 122.820 -0.093 0.000 2.318 71 A HA 0.691 5.009 4.320 -0.003 0.000 0.324 71 A C -0.671 176.873 177.584 -0.067 0.000 1.170 71 A CA -0.602 51.399 52.037 -0.060 0.000 0.810 71 A CB 0.958 19.934 19.000 -0.041 0.000 1.198 71 A HN 0.806 nan 8.150 nan 0.000 0.484 72 M N 3.347 122.919 119.600 -0.046 0.000 2.205 72 M HA 0.529 5.008 4.480 -0.003 0.000 0.344 72 M C -0.464 175.821 176.300 -0.025 0.000 1.085 72 M CA -0.072 55.205 55.300 -0.038 0.000 1.001 72 M CB 1.329 33.911 32.600 -0.031 0.000 1.626 72 M HN 0.840 nan 8.290 nan 0.000 0.442 73 T N 0.327 114.869 114.554 -0.020 0.000 2.900 73 T HA 0.414 4.762 4.350 -0.003 0.000 0.295 73 T C -0.848 173.847 174.700 -0.007 0.000 1.044 73 T CA -0.980 61.112 62.100 -0.013 0.000 0.995 73 T CB 1.656 70.516 68.868 -0.014 0.000 1.072 73 T HN 0.651 nan 8.240 nan 0.000 0.473 74 D N 0.409 120.806 120.400 -0.006 0.000 2.362 74 D HA 0.521 5.159 4.640 -0.003 0.000 0.242 74 D C 1.059 177.358 176.300 -0.000 0.000 1.132 74 D CA 1.906 55.905 54.000 -0.002 0.000 0.907 74 D CB 0.150 40.948 40.800 -0.003 0.000 1.195 74 D HN 1.175 nan 8.370 nan 0.000 0.429 75 G N 2.147 110.951 108.800 0.007 0.000 2.728 75 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.294 75 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.294 75 G C -2.603 172.313 174.900 0.027 0.000 1.342 75 G CA -0.484 44.622 45.100 0.010 0.000 0.866 75 G HN 0.571 nan 8.290 nan 0.000 0.534 76 P HA 0.357 nan 4.420 nan 0.000 0.277 76 P C 1.240 178.598 177.300 0.096 0.000 1.276 76 P CA 0.262 63.425 63.100 0.105 0.000 0.788 76 P CB 0.208 31.980 31.700 0.120 0.000 1.114 77 F N -0.973 118.980 119.950 0.005 0.000 2.269 77 F HA 0.280 4.804 4.527 -0.003 0.000 0.301 77 F C 0.530 176.333 175.800 0.005 0.000 1.082 77 F CA 0.333 58.336 58.000 0.005 0.000 1.360 77 F CB -0.971 38.036 39.000 0.011 0.000 1.041 77 F HN 0.501 nan 8.300 nan 0.000 0.512 78 A N -0.546 121.616 122.820 -1.098 0.000 2.586 78 A HA 0.498 4.816 4.320 -0.003 0.000 0.291 78 A C -1.207 176.006 177.584 -0.619 0.000 1.062 78 A CA -1.043 50.463 52.037 -0.885 0.000 0.666 78 A CB 0.452 18.786 19.000 -1.109 0.000 1.281 78 A HN 0.096 nan 8.150 nan 0.000 0.421 79 E N 1.544 121.537 120.200 -0.345 0.000 2.229 79 E HA 0.516 4.864 4.350 -0.003 0.000 0.283 79 E C -0.073 176.426 176.600 -0.168 0.000 1.030 79 E CA 0.190 56.474 56.400 -0.193 0.000 0.836 79 E CB 1.286 30.915 29.700 -0.119 0.000 1.068 79 E HN 0.791 nan 8.360 nan 0.000 0.401 80 T N -0.807 113.693 114.554 -0.091 0.000 2.883 80 T HA 0.322 4.670 4.350 -0.003 0.000 0.296 80 T C 0.800 175.499 174.700 -0.001 0.000 1.117 80 T CA -0.935 61.145 62.100 -0.034 0.000 1.006 80 T CB 2.093 70.982 68.868 0.035 0.000 1.191 80 T HN 0.180 nan 8.240 nan 0.000 0.508 81 K N 0.534 120.937 120.400 0.005 0.000 2.057 81 K HA 0.066 4.384 4.320 -0.003 0.000 0.206 81 K C 0.364 176.992 176.600 0.046 0.000 1.050 81 K CA 1.407 57.705 56.287 0.019 0.000 0.935 81 K CB -0.129 32.378 32.500 0.013 0.000 0.715 81 K HN 0.760 nan 8.250 nan 0.000 0.439 82 E N 0.539 120.773 120.200 0.057 0.000 2.199 82 E HA 0.205 4.553 4.350 -0.003 0.000 0.269 82 E C -0.969 175.717 176.600 0.144 0.000 0.899 82 E CA -0.851 55.609 56.400 0.100 0.000 0.772 82 E CB 1.758 31.535 29.700 0.129 0.000 1.155 82 E HN 0.062 nan 8.360 nan 0.000 0.408 83 Q N 1.089 120.929 119.800 0.065 0.000 2.215 83 Q HA 0.369 4.708 4.340 -0.003 0.000 0.256 83 Q C -0.549 175.424 176.000 -0.046 0.000 0.972 83 Q CA -0.591 55.248 55.803 0.060 0.000 0.889 83 Q CB 1.264 29.976 28.738 -0.043 0.000 1.281 83 Q HN 0.438 nan 8.270 nan 0.000 0.456 84 L N 1.711 122.905 121.223 -0.047 0.000 2.456 84 L HA 0.281 4.619 4.340 -0.003 0.000 0.277 84 L C 0.471 177.137 176.870 -0.340 0.000 1.124 84 L CA 0.339 54.934 54.840 -0.408 0.000 0.880 84 L CB 0.183 42.071 42.059 -0.284 0.000 1.192 84 L HN 0.943 nan 8.230 nan 0.000 0.463 85 G N 2.849 111.374 108.800 -0.459 0.000 3.192 85 G HA2 0.478 4.436 3.960 -0.003 0.000 0.239 85 G HA3 0.478 4.436 3.960 -0.003 0.000 0.239 85 G C 0.349 175.242 174.900 -0.012 0.000 1.084 85 G CA 0.522 45.426 45.100 -0.326 0.000 0.784 85 G HN 0.873 nan 8.290 nan 0.000 0.540 86 G N -0.532 108.269 108.800 0.002 0.000 2.313 86 G HA2 0.555 4.513 3.960 -0.003 0.000 0.296 86 G HA3 0.555 4.513 3.960 -0.003 0.000 0.296 86 G C -1.473 173.538 174.900 0.185 0.000 1.356 86 G CA -0.344 44.819 45.100 0.105 0.000 0.833 86 G HN 0.899 nan 8.290 nan 0.000 0.552 87 F N -2.020 117.974 119.950 0.074 0.000 2.713 87 F HA 0.839 5.364 4.527 -0.002 0.000 0.311 87 F C -2.407 173.477 175.800 0.140 0.000 1.141 87 F CA -1.892 56.168 58.000 0.100 0.000 0.939 87 F CB 1.393 40.410 39.000 0.029 0.000 1.325 87 F HN 0.562 nan 8.300 nan 0.000 0.453 88 Y N 2.452 122.837 120.300 0.142 0.000 2.373 88 Y HA 0.557 5.105 4.550 -0.003 0.000 0.336 88 Y C -1.056 174.965 175.900 0.200 0.000 0.979 88 Y CA -0.931 57.192 58.100 0.039 0.000 1.080 88 Y CB 2.129 40.628 38.460 0.065 0.000 1.190 88 Y HN 0.808 nan 8.280 nan 0.000 0.446 89 L N 7.082 128.457 121.223 0.252 0.000 2.265 89 L HA 0.652 4.990 4.340 -0.003 0.000 0.289 89 L C -0.741 176.178 176.870 0.083 0.000 1.033 89 L CA -0.512 54.444 54.840 0.194 0.000 0.814 89 L CB 0.399 42.558 42.059 0.166 0.000 1.203 89 L HN 0.764 nan 8.230 nan 0.000 0.423 90 I N 1.807 122.472 120.570 0.158 0.000 3.239 90 I HA 0.649 4.818 4.170 -0.003 0.000 0.314 90 I C -1.173 175.079 176.117 0.225 0.000 1.126 90 I CA -0.851 60.553 61.300 0.174 0.000 0.973 90 I CB 2.536 40.658 38.000 0.203 0.000 1.252 90 I HN 0.625 nan 8.210 nan 0.000 0.463 91 E N 2.428 122.782 120.200 0.258 0.000 2.248 91 E HA 0.847 5.195 4.350 -0.003 0.000 0.267 91 E C -1.529 175.297 176.600 0.377 0.000 0.877 91 E CA -0.959 55.613 56.400 0.287 0.000 0.759 91 E CB 2.288 32.106 29.700 0.197 0.000 1.182 91 E HN 0.999 nan 8.360 nan 0.000 0.418 92 A N 2.392 125.448 122.820 0.393 0.000 2.569 92 A HA 0.466 4.784 4.320 -0.003 0.000 0.290 92 A C 0.462 178.214 177.584 0.279 0.000 1.136 92 A CA -0.633 51.589 52.037 0.308 0.000 0.710 92 A CB 1.303 20.346 19.000 0.071 0.000 1.303 92 A HN 0.846 nan 8.150 nan 0.000 0.413 93 R N -0.302 120.314 120.500 0.195 0.000 2.148 93 R HA 0.118 4.456 4.340 -0.003 0.000 0.227 93 R C -0.248 176.143 176.300 0.152 0.000 1.103 93 R CA 1.760 57.956 56.100 0.160 0.000 0.983 93 R CB -0.433 29.933 30.300 0.110 0.000 0.874 93 R HN 0.766 nan 8.270 nan 0.000 0.451 94 D N -2.304 118.161 120.400 0.108 0.000 2.738 94 D HA -0.004 4.634 4.640 -0.003 0.000 0.308 94 D C 0.139 176.360 176.300 -0.132 0.000 1.311 94 D CA -0.794 53.258 54.000 0.086 0.000 0.799 94 D CB 0.315 41.140 40.800 0.041 0.000 1.332 94 D HN -0.084 nan 8.370 nan 0.000 0.441 95 L N 0.801 121.950 121.223 -0.124 0.000 2.079 95 L HA 0.021 4.359 4.340 -0.003 0.000 0.210 95 L C 1.383 178.088 176.870 -0.275 0.000 1.081 95 L CA 2.038 56.674 54.840 -0.340 0.000 0.752 95 L CB -1.134 40.874 42.059 -0.085 0.000 0.896 95 L HN 0.575 nan 8.230 nan 0.000 0.433 96 N N -1.247 117.366 118.700 -0.145 0.000 2.120 96 N HA -0.267 4.471 4.740 -0.003 0.000 0.188 96 N C 1.813 177.244 175.510 -0.132 0.000 1.024 96 N CA 1.266 54.249 53.050 -0.111 0.000 0.852 96 N CB -0.123 38.328 38.487 -0.061 0.000 1.003 96 N HN 0.543 nan 8.380 nan 0.000 0.424 97 Q N 0.647 120.365 119.800 -0.137 0.000 2.119 97 Q HA -0.060 4.278 4.340 -0.003 0.000 0.201 97 Q C 2.006 177.876 176.000 -0.216 0.000 0.972 97 Q CA 1.153 56.876 55.803 -0.133 0.000 0.847 97 Q CB -0.009 28.686 28.738 -0.070 0.000 0.903 97 Q HN 0.360 nan 8.270 nan 0.000 0.433 98 A N 0.749 123.362 122.820 -0.345 0.000 1.902 98 A HA -0.159 4.160 4.320 -0.003 0.000 0.217 98 A C 1.996 179.426 177.584 -0.257 0.000 1.181 98 A CA 1.156 52.945 52.037 -0.414 0.000 0.623 98 A CB -0.645 17.786 19.000 -0.949 0.000 0.818 98 A HN 0.450 nan 8.150 nan 0.000 0.443 99 L N -1.045 120.045 121.223 -0.222 0.000 2.141 99 L HA -0.214 4.124 4.340 -0.003 0.000 0.209 99 L C 2.821 179.626 176.870 -0.109 0.000 1.094 99 L CA 1.293 56.051 54.840 -0.137 0.000 0.763 99 L CB -0.485 41.508 42.059 -0.110 0.000 0.908 99 L HN 0.475 nan 8.230 nan 0.000 0.437 100 Q N -0.153 119.580 119.800 -0.111 0.000 2.167 100 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 100 Q C 2.296 178.252 176.000 -0.074 0.000 0.970 100 Q CA 1.336 57.089 55.803 -0.083 0.000 0.855 100 Q CB 0.017 28.711 28.738 -0.073 0.000 0.911 100 Q HN 0.555 nan 8.270 nan 0.000 0.438 101 I N 0.063 120.576 120.570 -0.095 0.000 2.277 101 I HA -0.198 3.970 4.170 -0.003 0.000 0.243 101 I C 2.373 178.459 176.117 -0.052 0.000 1.094 101 I CA 0.768 62.048 61.300 -0.032 0.000 1.393 101 I CB -0.350 37.581 38.000 -0.114 0.000 1.078 101 I HN 0.121 nan 8.210 nan 0.000 0.417 102 A N 0.882 123.646 122.820 -0.094 0.000 1.940 102 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 102 A C 2.464 179.970 177.584 -0.130 0.000 1.176 102 A CA 1.836 53.808 52.037 -0.108 0.000 0.631 102 A CB -0.812 18.148 19.000 -0.066 0.000 0.814 102 A HN 0.445 nan 8.150 nan 0.000 0.446 103 A N -0.634 122.118 122.820 -0.113 0.000 2.125 103 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 103 A C 1.895 179.376 177.584 -0.172 0.000 1.156 103 A CA 1.528 53.498 52.037 -0.112 0.000 0.671 103 A CB -0.247 18.703 19.000 -0.084 0.000 0.794 103 A HN 0.515 nan 8.150 nan 0.000 0.459 104 K N -0.662 119.581 120.400 -0.261 0.000 2.358 104 K HA 0.284 4.602 4.320 -0.003 0.000 0.197 104 K C -0.307 175.841 176.600 -0.753 0.000 1.025 104 K CA -0.163 55.844 56.287 -0.466 0.000 1.104 104 K CB 0.375 32.573 32.500 -0.504 0.000 0.855 104 K HN 0.445 nan 8.250 nan 0.000 0.531 105 I N 3.766 124.004 120.570 -0.554 0.000 2.578 105 I HA -0.035 4.133 4.170 -0.003 0.000 0.286 105 I C -1.547 174.395 176.117 -0.291 0.000 1.126 105 I CA -1.442 59.553 61.300 -0.508 0.000 1.380 105 I CB 0.566 38.327 38.000 -0.398 0.000 1.408 105 I HN -0.138 nan 8.210 nan 0.000 0.532 106 P HA -0.187 nan 4.420 nan 0.000 0.217 106 P C -1.312 175.946 177.300 -0.071 0.000 1.162 106 P CA 1.791 64.814 63.100 -0.128 0.000 0.901 106 P CB -0.846 30.816 31.700 -0.063 0.000 0.793 107 P HA -0.090 nan 4.420 nan 0.000 0.222 107 P C 1.554 178.861 177.300 0.012 0.000 1.147 107 P CA 1.879 64.977 63.100 -0.004 0.000 0.790 107 P CB -0.936 30.820 31.700 0.094 0.000 0.780 108 G N 0.307 109.116 108.800 0.013 0.000 2.479 108 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.220 108 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.220 108 G C 1.494 176.406 174.900 0.020 0.000 1.115 108 G CA 0.275 45.397 45.100 0.037 0.000 0.757 108 G HN 0.294 nan 8.290 nan 0.000 0.560 109 R N -0.405 120.078 120.500 -0.027 0.000 2.316 109 R HA 0.194 4.532 4.340 -0.003 0.000 0.202 109 R C 1.958 178.237 176.300 -0.034 0.000 1.029 109 R CA 0.107 56.187 56.100 -0.034 0.000 1.018 109 R CB -0.179 30.087 30.300 -0.056 0.000 0.888 109 R HN 0.358 nan 8.270 nan 0.000 0.471 110 L N -0.905 120.285 121.223 -0.056 0.000 2.492 110 L HA 0.072 4.410 4.340 -0.003 0.000 0.223 110 L C 1.437 178.347 176.870 0.066 0.000 1.132 110 L CA 0.708 55.483 54.840 -0.108 0.000 0.850 110 L CB 0.178 41.961 42.059 -0.459 0.000 0.966 110 L HN 0.344 nan 8.230 nan 0.000 0.454 111 G N -1.597 107.286 108.800 0.138 0.000 3.420 111 G HA2 0.193 4.151 3.960 -0.003 0.000 0.142 111 G HA3 0.193 4.151 3.960 -0.003 0.000 0.142 111 G C -0.909 174.079 174.900 0.146 0.000 1.209 111 G CA 0.452 45.664 45.100 0.187 0.000 1.454 111 G HN 0.194 nan 8.290 nan 0.000 0.728 112 C N -1.072 118.344 119.300 0.194 0.000 3.323 112 C HA 0.897 5.356 4.460 -0.003 0.000 0.324 112 C C -1.048 174.058 174.990 0.193 0.000 1.428 112 C CA -0.992 58.117 59.018 0.151 0.000 1.368 112 C CB 1.307 29.120 27.740 0.122 0.000 1.731 112 C HN 0.783 nan 8.230 nan 0.000 0.455 113 V N 1.470 121.471 119.914 0.145 0.000 2.577 113 V HA 0.536 4.654 4.120 -0.003 0.000 0.303 113 V C -0.440 175.744 176.094 0.149 0.000 1.042 113 V CA 0.033 62.422 62.300 0.149 0.000 0.872 113 V CB 1.477 33.342 31.823 0.071 0.000 0.998 113 V HN 0.972 nan 8.190 nan 0.000 0.423 114 E N 3.775 124.106 120.200 0.218 0.000 2.156 114 E HA 0.546 4.894 4.350 -0.003 0.000 0.279 114 E C -1.402 175.282 176.600 0.140 0.000 0.965 114 E CA -0.468 56.037 56.400 0.176 0.000 0.789 114 E CB 1.852 31.701 29.700 0.248 0.000 1.098 114 E HN 0.484 nan 8.360 nan 0.000 0.397 115 V N 5.308 125.279 119.914 0.095 0.000 2.350 115 V HA 0.374 4.493 4.120 -0.003 0.000 0.276 115 V C -0.043 176.123 176.094 0.120 0.000 1.028 115 V CA -0.527 61.832 62.300 0.097 0.000 0.860 115 V CB 1.082 32.925 31.823 0.033 0.000 0.990 115 V HN 0.581 nan 8.190 nan 0.000 0.453 116 R N 6.698 127.286 120.500 0.147 0.000 2.480 116 R HA 0.584 4.922 4.340 -0.003 0.000 0.306 116 R C -2.975 173.399 176.300 0.125 0.000 0.958 116 R CA -1.888 54.282 56.100 0.117 0.000 0.861 116 R CB 2.190 32.529 30.300 0.066 0.000 1.171 116 R HN 0.384 nan 8.270 nan 0.000 0.445 117 P HA 0.027 nan 4.420 nan 0.000 0.275 117 P C -0.638 176.572 177.300 -0.150 0.000 1.227 117 P CA -0.500 62.524 63.100 -0.127 0.000 0.781 117 P CB 0.887 32.513 31.700 -0.123 0.000 0.906 118 V N 1.246 121.028 119.914 -0.220 0.000 3.170 118 V HA 0.297 4.415 4.120 -0.003 0.000 0.309 118 V C 1.204 177.214 176.094 -0.139 0.000 1.071 118 V CA -0.128 62.090 62.300 -0.137 0.000 1.063 118 V CB 0.890 32.647 31.823 -0.109 0.000 1.123 118 V HN 0.406 nan 8.190 nan 0.000 0.464 119 K N -0.272 120.077 120.400 -0.085 0.000 2.098 119 K HA 0.066 4.384 4.320 -0.003 0.000 0.203 119 K C 0.308 176.891 176.600 -0.028 0.000 1.051 119 K CA 0.777 57.024 56.287 -0.066 0.000 0.957 119 K CB -0.043 32.432 32.500 -0.041 0.000 0.738 119 K HN 0.802 nan 8.250 nan 0.000 0.447 120 E N 0.432 120.631 120.200 -0.002 0.000 2.415 120 E HA -0.098 4.250 4.350 -0.003 0.000 0.260 120 E C -0.928 175.767 176.600 0.158 0.000 1.016 120 E CA 0.247 56.686 56.400 0.065 0.000 0.924 120 E CB 0.167 29.897 29.700 0.051 0.000 0.961 120 E HN 0.117 nan 8.360 nan 0.000 0.459 121 W N 4.677 125.968 121.300 -0.014 0.000 2.363 121 W HA 0.207 4.865 4.660 -0.003 0.000 0.314 121 W C -0.548 176.082 176.519 0.185 0.000 0.994 121 W CA -1.254 56.119 57.345 0.048 0.000 1.449 121 W CB 0.365 29.800 29.460 -0.042 0.000 1.248 121 W HN 0.502 nan 8.180 nan 0.000 0.409 122 E N 4.066 124.506 120.200 0.401 0.000 2.289 122 E HA 0.541 4.889 4.350 -0.003 0.000 0.278 122 E C 0.355 177.034 176.600 0.133 0.000 1.032 122 E CA 0.479 57.020 56.400 0.234 0.000 0.854 122 E CB 0.778 30.567 29.700 0.149 0.000 1.046 122 E HN 0.634 nan 8.360 nan 0.000 0.409 123 G N 2.427 111.226 108.800 -0.003 0.000 2.368 123 G HA2 0.284 4.242 3.960 -0.003 0.000 0.269 123 G HA3 0.284 4.242 3.960 -0.003 0.000 0.269 123 G C -1.068 173.430 174.900 -0.670 0.000 1.291 123 G CA -0.129 44.680 45.100 -0.485 0.000 0.903 123 G HN 1.016 nan 8.290 nan 0.000 0.483 124 S N 0.000 115.002 115.700 -1.164 0.000 2.498 124 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 124 S CA 0.000 57.817 58.200 -0.639 0.000 1.107 124 S CB 0.000 63.051 63.200 -0.248 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517