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 2j59_1_D DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 16 G C 0.000 174.811 174.900 -0.148 0.000 0.946 16 G CA 0.000 45.034 45.100 -0.111 0.000 0.502 17 S N -0.394 115.221 115.700 -0.142 0.000 2.570 17 S HA 0.841 5.313 4.470 0.002 0.000 0.286 17 S C -0.822 173.676 174.600 -0.169 0.000 1.099 17 S CA -0.478 57.632 58.200 -0.151 0.000 0.913 17 S CB 2.370 65.530 63.200 -0.065 0.000 1.085 17 S HN 0.718 nan 8.310 nan 0.000 0.480 18 M N 2.163 121.657 119.600 -0.176 0.000 2.238 18 M HA 0.420 4.901 4.480 0.002 0.000 0.278 18 M C -1.128 175.225 176.300 0.089 0.000 1.040 18 M CA -0.381 54.877 55.300 -0.070 0.000 0.969 18 M CB 2.098 34.617 32.600 -0.135 0.000 1.694 18 M HN 0.943 nan 8.290 nan 0.000 0.472 19 R N 4.904 125.472 120.500 0.114 0.000 2.234 19 R HA 0.521 4.862 4.340 0.002 0.000 0.324 19 R C -1.350 175.069 176.300 0.198 0.000 1.054 19 R CA -0.310 55.899 56.100 0.182 0.000 0.912 19 R CB 0.601 30.991 30.300 0.150 0.000 1.030 19 R HN 0.590 nan 8.270 nan 0.000 0.455 20 I N 5.930 126.657 120.570 0.262 0.000 2.433 20 I HA 0.250 4.421 4.170 0.002 0.000 0.292 20 I C -0.606 175.641 176.117 0.217 0.000 1.001 20 I CA -1.126 60.303 61.300 0.214 0.000 1.119 20 I CB 1.372 39.495 38.000 0.204 0.000 1.289 20 I HN 0.531 nan 8.210 nan 0.000 0.438 21 L N 7.588 128.884 121.223 0.122 0.000 2.280 21 L HA 0.548 4.889 4.340 0.002 0.000 0.287 21 L C -0.483 176.386 176.870 -0.003 0.000 1.023 21 L CA -0.284 54.600 54.840 0.072 0.000 0.819 21 L CB 1.215 43.300 42.059 0.044 0.000 1.212 21 L HN 0.659 nan 8.230 nan 0.000 0.420 22 M N 7.309 126.888 119.600 -0.035 0.000 2.066 22 M HA 0.662 5.143 4.480 0.002 0.000 0.340 22 M C -1.255 174.905 176.300 -0.234 0.000 1.053 22 M CA -0.492 54.748 55.300 -0.098 0.000 0.983 22 M CB 0.798 33.371 32.600 -0.045 0.000 1.520 22 M HN 0.525 nan 8.290 nan 0.000 0.428 23 V N 1.945 121.656 119.914 -0.338 0.000 3.158 23 V HA 1.139 5.260 4.120 0.002 0.000 0.311 23 V C -0.222 175.460 176.094 -0.687 0.000 1.181 23 V CA -0.144 61.784 62.300 -0.620 0.000 1.054 23 V CB 1.310 32.501 31.823 -1.052 0.000 1.085 23 V HN 1.048 nan 8.190 nan 0.000 0.446 24 G N -0.437 107.954 108.800 -0.681 0.000 2.353 24 G HA2 0.312 4.273 3.960 0.002 0.000 0.308 24 G HA3 0.312 4.273 3.960 0.002 0.000 0.308 24 G C -1.266 173.614 174.900 -0.033 0.000 1.418 24 G CA -0.729 43.940 45.100 -0.719 0.000 0.966 24 G HN 1.037 nan 8.290 nan 0.000 0.638 25 L N 1.209 122.448 121.223 0.028 0.000 2.492 25 L HA 0.191 4.533 4.340 0.002 0.000 0.280 25 L C 1.066 177.988 176.870 0.086 0.000 1.240 25 L CA -0.360 54.562 54.840 0.138 0.000 0.831 25 L CB 0.155 42.278 42.059 0.107 0.000 1.100 25 L HN 0.809 nan 8.230 nan 0.000 0.505 26 D N 1.432 121.893 120.400 0.102 0.000 2.449 26 D HA 0.101 4.742 4.640 0.002 0.000 0.236 26 D C 0.750 177.073 176.300 0.040 0.000 1.149 26 D CA 0.448 54.492 54.000 0.073 0.000 0.878 26 D CB 1.145 41.986 40.800 0.068 0.000 1.198 26 D HN 0.790 nan 8.370 nan 0.000 0.446 27 A N 0.907 123.743 122.820 0.028 0.000 3.383 27 A HA -0.213 4.108 4.320 0.002 0.000 0.264 27 A C 1.703 179.288 177.584 0.001 0.000 1.154 27 A CA 1.431 53.477 52.037 0.014 0.000 1.179 27 A CB -2.088 16.921 19.000 0.015 0.000 1.133 27 A HN 1.207 nan 8.150 nan 0.000 0.933 28 A N -1.277 121.537 122.820 -0.009 0.000 1.972 28 A HA 0.415 4.736 4.320 0.002 0.000 0.219 28 A C 2.613 180.180 177.584 -0.029 0.000 1.169 28 A CA 2.400 54.420 52.037 -0.029 0.000 0.635 28 A CB -0.577 18.377 19.000 -0.077 0.000 0.810 28 A HN 2.763 nan 8.150 nan 0.000 0.446 29 G N -1.717 107.068 108.800 -0.024 0.000 2.155 29 G HA2 -0.142 3.819 3.960 0.002 0.000 0.130 29 G HA3 -0.142 3.819 3.960 0.002 0.000 0.130 29 G C 0.727 175.614 174.900 -0.023 0.000 1.027 29 G CA 0.470 45.555 45.100 -0.025 0.000 0.705 29 G HN 0.419 nan 8.290 nan 0.000 0.496 30 K N -0.091 120.297 120.400 -0.019 0.000 2.002 30 K HA -0.041 4.280 4.320 0.002 0.000 0.209 30 K C 2.521 179.119 176.600 -0.002 0.000 1.048 30 K CA 1.863 58.139 56.287 -0.018 0.000 0.930 30 K CB -0.316 32.161 32.500 -0.040 0.000 0.714 30 K HN 0.262 nan 8.250 nan 0.000 0.438 31 T N 0.984 115.557 114.554 0.031 0.000 2.746 31 T HA -0.120 4.231 4.350 0.002 0.000 0.267 31 T C 1.946 176.717 174.700 0.119 0.000 1.039 31 T CA 1.772 63.929 62.100 0.095 0.000 1.142 31 T CB -0.410 68.536 68.868 0.130 0.000 0.866 31 T HN 0.285 nan 8.240 nan 0.000 0.444 32 T N 2.280 116.871 114.554 0.061 0.000 2.665 32 T HA -0.049 4.303 4.350 0.002 0.000 0.268 32 T C 1.960 176.658 174.700 -0.003 0.000 1.035 32 T CA 1.105 63.228 62.100 0.038 0.000 1.151 32 T CB -0.471 68.395 68.868 -0.003 0.000 0.862 32 T HN 0.333 nan 8.240 nan 0.000 0.438 33 I N 0.468 121.010 120.570 -0.045 0.000 2.226 33 I HA -0.148 4.023 4.170 0.002 0.000 0.245 33 I C 2.335 178.389 176.117 -0.104 0.000 1.100 33 I CA 0.794 62.037 61.300 -0.096 0.000 1.374 33 I CB -0.368 37.579 38.000 -0.088 0.000 1.057 33 I HN 0.161 nan 8.210 nan 0.000 0.413 34 L N 0.352 121.499 121.223 -0.125 0.000 1.989 34 L HA -0.259 4.082 4.340 0.002 0.000 0.211 34 L C 2.210 178.845 176.870 -0.391 0.000 1.071 34 L CA 2.143 56.808 54.840 -0.291 0.000 0.749 34 L CB -0.845 40.953 42.059 -0.435 0.000 0.890 34 L HN 0.197 nan 8.230 nan 0.000 0.431 35 Y N -1.202 119.083 120.300 -0.025 0.000 2.519 35 Y HA -0.055 4.494 4.550 -0.001 0.000 0.287 35 Y C 2.423 178.306 175.900 -0.029 0.000 1.128 35 Y CA 0.765 58.852 58.100 -0.022 0.000 1.282 35 Y CB -0.175 38.272 38.460 -0.022 0.000 1.027 35 Y HN 0.160 nan 8.280 nan 0.000 0.551 36 K N 1.079 121.502 120.400 0.039 0.000 2.057 36 K HA -0.133 4.188 4.320 0.002 0.000 0.207 36 K C 1.596 178.171 176.600 -0.041 0.000 1.049 36 K CA 1.514 57.786 56.287 -0.024 0.000 0.931 36 K CB -0.488 31.958 32.500 -0.090 0.000 0.714 36 K HN 0.303 nan 8.250 nan 0.000 0.440 37 L N -0.075 121.110 121.223 -0.064 0.000 2.095 37 L HA -0.060 4.281 4.340 0.002 0.000 0.204 37 L C 2.351 179.244 176.870 0.038 0.000 1.080 37 L CA 1.097 55.924 54.840 -0.021 0.000 0.759 37 L CB -0.356 41.675 42.059 -0.047 0.000 0.914 37 L HN 0.109 nan 8.230 nan 0.000 0.439 38 K N 0.602 120.999 120.400 -0.004 0.000 2.116 38 K HA -0.028 4.293 4.320 0.002 0.000 0.203 38 K C 1.607 178.264 176.600 0.094 0.000 1.052 38 K CA 1.531 57.837 56.287 0.031 0.000 0.952 38 K CB 0.077 32.549 32.500 -0.046 0.000 0.729 38 K HN 0.196 nan 8.250 nan 0.000 0.446 39 L N -1.662 119.632 121.223 0.118 0.000 2.817 39 L HA 0.332 4.673 4.340 0.002 0.000 0.248 39 L C 0.816 177.733 176.870 0.078 0.000 1.133 39 L CA 0.158 55.065 54.840 0.112 0.000 0.935 39 L CB 0.580 42.725 42.059 0.144 0.000 1.266 39 L HN 0.411 nan 8.230 nan 0.000 0.535 40 G N 1.259 110.099 108.800 0.067 0.000 2.203 40 G HA2 -0.272 3.689 3.960 0.002 0.000 0.263 40 G HA3 -0.272 3.689 3.960 0.002 0.000 0.263 40 G C 0.016 174.932 174.900 0.026 0.000 1.012 40 G CA 0.443 45.568 45.100 0.042 0.000 0.749 40 G HN 0.473 nan 8.290 nan 0.000 0.512 41 E N -1.177 119.044 120.200 0.036 0.000 2.263 41 E HA 0.624 4.975 4.350 0.002 0.000 0.264 41 E C 0.046 176.657 176.600 0.017 0.000 0.923 41 E CA -1.151 55.263 56.400 0.022 0.000 0.802 41 E CB 1.558 31.273 29.700 0.025 0.000 1.228 41 E HN 0.218 nan 8.360 nan 0.000 0.417 42 I N 2.817 123.387 120.570 0.000 0.000 2.269 42 I HA 0.097 4.268 4.170 0.002 0.000 0.293 42 I C 0.045 176.159 176.117 -0.005 0.000 1.106 42 I CA -0.659 60.638 61.300 -0.005 0.000 1.248 42 I CB 0.191 38.181 38.000 -0.017 0.000 1.444 42 I HN 0.220 nan 8.210 nan 0.000 0.497 43 V N 2.010 121.927 119.914 0.005 0.000 2.834 43 V HA 0.380 4.501 4.120 0.002 0.000 0.301 43 V C 0.636 176.711 176.094 -0.031 0.000 1.066 43 V CA -0.435 61.849 62.300 -0.028 0.000 1.052 43 V CB 0.999 32.779 31.823 -0.072 0.000 1.021 43 V HN 0.600 nan 8.190 nan 0.000 0.480 44 T N 4.065 118.591 114.554 -0.047 0.000 2.888 44 T HA 0.444 4.795 4.350 0.002 0.000 0.301 44 T C 0.413 175.086 174.700 -0.046 0.000 1.001 44 T CA 0.621 62.697 62.100 -0.041 0.000 1.147 44 T CB 0.243 69.085 68.868 -0.044 0.000 0.931 44 T HN 1.276 nan 8.240 nan 0.000 0.541 45 T N 0.634 115.173 114.554 -0.026 0.000 2.916 45 T HA 0.801 5.152 4.350 0.002 0.000 0.292 45 T C -0.334 174.359 174.700 -0.012 0.000 1.064 45 T CA -1.096 60.994 62.100 -0.017 0.000 1.011 45 T CB 1.129 70.001 68.868 0.007 0.000 1.152 45 T HN 0.645 nan 8.240 nan 0.000 0.510 46 I N -1.982 118.583 120.570 -0.007 0.000 3.108 46 I HA 0.775 4.946 4.170 0.002 0.000 0.312 46 I C -2.863 173.261 176.117 0.012 0.000 1.095 46 I CA -3.281 58.019 61.300 -0.000 0.000 1.000 46 I CB 1.202 39.199 38.000 -0.006 0.000 1.229 46 I HN 0.368 nan 8.210 nan 0.000 0.454 47 P HA 0.118 nan 4.420 nan 0.000 0.264 47 P C -0.732 176.591 177.300 0.038 0.000 1.193 47 P CA 0.142 63.261 63.100 0.032 0.000 0.763 47 P CB 0.257 31.976 31.700 0.033 0.000 0.810 48 T N 4.827 119.414 114.554 0.055 0.000 2.738 48 T HA 0.222 4.573 4.350 0.002 0.000 0.294 48 T C 0.500 175.251 174.700 0.086 0.000 0.914 48 T CA -0.132 62.006 62.100 0.063 0.000 1.052 48 T CB -0.204 68.711 68.868 0.079 0.000 0.897 48 T HN 0.162 nan 8.240 nan 0.000 0.522 49 I N 4.473 125.083 120.570 0.067 0.000 2.316 49 I HA 0.480 4.651 4.170 0.002 0.000 0.286 49 I C 1.164 177.341 176.117 0.100 0.000 1.107 49 I CA 0.260 61.611 61.300 0.085 0.000 1.219 49 I CB -0.656 37.378 38.000 0.056 0.000 1.455 49 I HN 0.931 nan 8.210 nan 0.000 0.498 50 G N 6.509 115.418 108.800 0.181 0.000 2.254 50 G HA2 -0.023 3.938 3.960 0.002 0.000 0.193 50 G HA3 -0.023 3.938 3.960 0.002 0.000 0.193 50 G C -0.971 174.154 174.900 0.375 0.000 1.233 50 G CA -0.223 45.037 45.100 0.266 0.000 1.290 50 G HN 0.511 nan 8.290 nan 0.000 0.517 51 F N -0.158 119.908 119.950 0.194 0.000 2.693 51 F HA 0.812 5.340 4.527 0.002 0.000 0.309 51 F C -1.221 174.650 175.800 0.118 0.000 1.129 51 F CA -1.438 56.658 58.000 0.159 0.000 0.948 51 F CB 1.149 40.331 39.000 0.303 0.000 1.315 51 F HN 0.516 nan 8.300 nan 0.000 0.447 52 N N 0.892 119.714 118.700 0.203 0.000 2.272 52 N HA 0.657 5.399 4.740 0.002 0.000 0.305 52 N C -1.908 173.696 175.510 0.157 0.000 1.103 52 N CA -0.701 52.419 53.050 0.116 0.000 0.791 52 N CB 2.873 41.461 38.487 0.168 0.000 1.356 52 N HN 0.672 nan 8.380 nan 0.000 0.486 53 V N 1.192 121.108 119.914 0.003 0.000 2.623 53 V HA 0.454 4.575 4.120 0.002 0.000 0.304 53 V C -1.386 174.578 176.094 -0.217 0.000 1.054 53 V CA -0.390 61.732 62.300 -0.295 0.000 0.882 53 V CB 1.789 33.050 31.823 -0.938 0.000 1.002 53 V HN 0.580 nan 8.190 nan 0.000 0.424 54 E N 3.055 123.123 120.200 -0.220 0.000 2.383 54 E HA 0.456 4.807 4.350 0.002 0.000 0.275 54 E C -1.095 175.453 176.600 -0.086 0.000 0.918 54 E CA -0.646 55.673 56.400 -0.134 0.000 0.764 54 E CB 2.366 31.967 29.700 -0.164 0.000 1.252 54 E HN 0.611 nan 8.360 nan 0.000 0.449 55 T N 0.988 115.527 114.554 -0.026 0.000 2.767 55 T HA 0.396 4.748 4.350 0.002 0.000 0.288 55 T C -0.123 174.618 174.700 0.069 0.000 0.963 55 T CA -0.453 61.668 62.100 0.035 0.000 1.019 55 T CB 0.738 69.628 68.868 0.035 0.000 0.923 55 T HN 0.095 nan 8.240 nan 0.000 0.468 56 V N 4.469 124.466 119.914 0.138 0.000 2.357 56 V HA 0.321 4.443 4.120 0.002 0.000 0.284 56 V C 0.024 176.283 176.094 0.275 0.000 1.018 56 V CA -0.957 61.449 62.300 0.177 0.000 0.841 56 V CB 1.510 33.424 31.823 0.151 0.000 0.991 56 V HN 0.765 nan 8.190 nan 0.000 0.437 57 E N 4.213 124.539 120.200 0.209 0.000 2.167 57 E HA 0.385 4.736 4.350 0.002 0.000 0.284 57 E C -1.319 175.452 176.600 0.284 0.000 1.016 57 E CA -0.294 56.225 56.400 0.198 0.000 0.817 57 E CB 2.045 31.804 29.700 0.099 0.000 1.080 57 E HN 0.656 nan 8.360 nan 0.000 0.397 58 Y N 1.536 121.940 120.300 0.174 0.000 2.362 58 Y HA 0.118 4.671 4.550 0.004 0.000 0.326 58 Y C -0.387 175.580 175.900 0.111 0.000 1.083 58 Y CA -0.779 57.401 58.100 0.134 0.000 1.073 58 Y CB 1.044 39.626 38.460 0.203 0.000 1.211 58 Y HN 0.511 nan 8.280 nan 0.000 0.433 59 K N 5.988 126.106 120.400 -0.471 0.000 3.311 59 K HA -0.324 3.997 4.320 0.002 0.000 0.270 59 K C -0.066 176.449 176.600 -0.142 0.000 0.927 59 K CA 1.142 57.214 56.287 -0.358 0.000 0.706 59 K CB -1.097 31.129 32.500 -0.457 0.000 1.418 59 K HN 0.939 nan 8.250 nan 0.000 0.459 60 N N -1.990 116.648 118.700 -0.103 0.000 2.828 60 N HA -0.221 4.520 4.740 0.002 0.000 0.248 60 N C -0.248 175.205 175.510 -0.095 0.000 1.044 60 N CA 1.742 54.744 53.050 -0.080 0.000 0.851 60 N CB -1.052 37.386 38.487 -0.080 0.000 1.136 60 N HN 0.497 nan 8.380 nan 0.000 0.572 61 I N 0.533 121.040 120.570 -0.104 0.000 2.404 61 I HA 0.174 4.346 4.170 0.002 0.000 0.293 61 I C 0.423 176.398 176.117 -0.235 0.000 0.992 61 I CA -0.544 60.592 61.300 -0.274 0.000 1.149 61 I CB 2.041 39.695 38.000 -0.576 0.000 1.315 61 I HN -0.075 nan 8.210 nan 0.000 0.446 62 S N 6.741 122.306 115.700 -0.226 0.000 2.473 62 S HA 0.431 4.902 4.470 0.002 0.000 0.312 62 S C -0.585 173.931 174.600 -0.140 0.000 1.087 62 S CA -0.479 57.665 58.200 -0.094 0.000 1.077 62 S CB -0.377 62.796 63.200 -0.045 0.000 1.065 62 S HN 0.306 nan 8.310 nan 0.000 0.510 63 F N 3.506 123.493 119.950 0.062 0.000 2.413 63 F HA 0.230 4.760 4.527 0.004 0.000 0.359 63 F C 1.251 177.081 175.800 0.049 0.000 1.122 63 F CA -0.370 57.667 58.000 0.061 0.000 1.160 63 F CB 0.967 40.007 39.000 0.066 0.000 1.146 63 F HN 0.272 nan 8.300 nan 0.000 0.514 64 T N 4.304 118.984 114.554 0.209 0.000 2.727 64 T HA 0.362 4.714 4.350 0.002 0.000 0.298 64 T C -0.147 174.669 174.700 0.193 0.000 0.942 64 T CA -0.424 61.765 62.100 0.149 0.000 0.997 64 T CB 0.431 69.392 68.868 0.156 0.000 0.917 64 T HN 0.191 nan 8.240 nan 0.000 0.487 65 V N 4.661 124.622 119.914 0.079 0.000 2.328 65 V HA 0.321 4.442 4.120 0.002 0.000 0.278 65 V C -0.682 175.412 176.094 0.001 0.000 1.021 65 V CA -1.131 61.224 62.300 0.091 0.000 0.838 65 V CB 0.745 32.585 31.823 0.028 0.000 0.999 65 V HN 0.843 nan 8.190 nan 0.000 0.447 66 W N 3.060 124.367 121.300 0.011 0.000 2.342 66 W HA 0.432 5.092 4.660 -0.000 0.000 0.310 66 W C 0.256 176.725 176.519 -0.082 0.000 1.128 66 W CA -0.559 56.779 57.345 -0.012 0.000 1.322 66 W CB 0.642 30.074 29.460 -0.046 0.000 1.251 66 W HN 0.594 nan 8.180 nan 0.000 0.439 67 D N 3.372 123.838 120.400 0.110 0.000 2.396 67 D HA 0.337 4.978 4.640 0.002 0.000 0.225 67 D C -1.078 175.251 176.300 0.047 0.000 1.121 67 D CA -0.191 53.827 54.000 0.031 0.000 0.853 67 D CB 0.860 41.666 40.800 0.010 0.000 1.043 67 D HN 0.045 nan 8.370 nan 0.000 0.500 68 V N 3.544 123.402 119.914 -0.094 0.000 2.483 68 V HA 0.655 4.776 4.120 0.002 0.000 0.295 68 V C 1.287 177.397 176.094 0.026 0.000 1.035 68 V CA -0.837 61.375 62.300 -0.146 0.000 0.896 68 V CB 1.700 33.175 31.823 -0.580 0.000 0.986 68 V HN 0.709 nan 8.190 nan 0.000 0.447 69 G N 2.532 111.436 108.800 0.173 0.000 2.432 69 G HA2 0.397 4.358 3.960 0.002 0.000 0.239 69 G HA3 0.397 4.358 3.960 0.002 0.000 0.239 69 G C 0.813 175.959 174.900 0.410 0.000 1.291 69 G CA 0.327 45.563 45.100 0.227 0.000 0.863 69 G HN 1.135 nan 8.290 nan 0.000 0.560 70 G N 1.086 110.088 108.800 0.336 0.000 3.453 70 G HA2 0.298 4.259 3.960 0.002 0.000 0.263 70 G HA3 0.298 4.259 3.960 0.002 0.000 0.263 70 G C 0.383 175.408 174.900 0.208 0.000 1.060 70 G CA -0.351 45.027 45.100 0.463 0.000 0.793 70 G HN 0.510 nan 8.290 nan 0.000 0.532 71 L N 2.275 123.579 121.223 0.135 0.000 2.490 71 L HA 0.138 4.479 4.340 0.002 0.000 0.274 71 L C 1.615 178.486 176.870 0.002 0.000 1.201 71 L CA -0.141 54.735 54.840 0.061 0.000 0.869 71 L CB 0.821 42.914 42.059 0.058 0.000 1.123 71 L HN 0.359 nan 8.230 nan 0.000 0.484 72 D N 2.818 123.205 120.400 -0.022 0.000 2.126 72 D HA -0.320 4.321 4.640 0.002 0.000 0.190 72 D C 1.493 177.741 176.300 -0.087 0.000 1.001 72 D CA 2.259 56.217 54.000 -0.071 0.000 0.841 72 D CB -0.464 40.310 40.800 -0.044 0.000 0.949 72 D HN 0.740 nan 8.370 nan 0.000 0.446 73 K N 1.006 121.381 120.400 -0.042 0.000 2.218 73 K HA -0.148 4.173 4.320 0.002 0.000 0.205 73 K C 2.103 178.685 176.600 -0.029 0.000 1.046 73 K CA 1.818 58.087 56.287 -0.030 0.000 0.933 73 K CB -0.730 31.767 32.500 -0.005 0.000 0.728 73 K HN 0.555 nan 8.250 nan 0.000 0.454 74 I N -3.430 117.123 120.570 -0.028 0.000 4.082 74 I HA 0.222 4.393 4.170 0.002 0.000 0.337 74 I C 1.698 177.763 176.117 -0.086 0.000 1.352 74 I CA -0.671 60.635 61.300 0.010 0.000 1.097 74 I CB 0.273 38.335 38.000 0.102 0.000 1.048 74 I HN -0.128 nan 8.210 nan 0.000 0.393 75 R N 1.877 122.182 120.500 -0.325 0.000 2.105 75 R HA -0.069 4.273 4.340 0.002 0.000 0.239 75 R C -0.515 175.425 176.300 -0.599 0.000 1.135 75 R CA 1.770 57.327 56.100 -0.905 0.000 0.967 75 R CB -1.525 28.183 30.300 -0.988 0.000 0.861 75 R HN 0.368 nan 8.270 nan 0.000 0.442 76 P HA -0.148 nan 4.420 nan 0.000 0.222 76 P C 0.671 177.959 177.300 -0.019 0.000 1.142 76 P CA 1.197 64.226 63.100 -0.117 0.000 0.788 76 P CB 0.008 31.670 31.700 -0.063 0.000 0.767 77 L N -3.580 117.695 121.223 0.088 0.000 2.492 77 L HA 0.014 4.355 4.340 0.002 0.000 0.223 77 L C 1.894 179.014 176.870 0.417 0.000 1.132 77 L CA 0.235 55.262 54.840 0.313 0.000 0.850 77 L CB -0.728 41.542 42.059 0.352 0.000 0.966 77 L HN 0.033 nan 8.230 nan 0.000 0.454 78 W N 1.774 123.132 121.300 0.098 0.000 2.321 78 W HA -0.235 4.421 4.660 -0.006 0.000 0.306 78 W C 2.765 178.936 176.519 -0.580 0.000 1.217 78 W CA 1.534 58.900 57.345 0.034 0.000 1.257 78 W CB -0.830 28.694 29.460 0.107 0.000 1.145 78 W HN 0.324 nan 8.180 nan 0.000 0.509 79 R N -0.628 119.427 120.500 -0.742 0.000 2.159 79 R HA -0.169 4.172 4.340 0.002 0.000 0.237 79 R C 1.608 177.401 176.300 -0.844 0.000 1.131 79 R CA 2.086 57.322 56.100 -1.441 0.000 0.982 79 R CB -1.474 28.395 30.300 -0.718 0.000 0.868 79 R HN 0.225 nan 8.270 nan 0.000 0.453 80 H N -1.048 117.748 119.070 -0.457 0.000 2.545 80 H HA -0.052 4.505 4.556 0.001 0.000 0.282 80 H C 0.493 175.451 175.328 -0.617 0.000 1.020 80 H CA 1.467 57.220 56.048 -0.492 0.000 1.243 80 H CB 0.081 29.511 29.762 -0.554 0.000 1.377 80 H HN 0.348 nan 8.280 nan 0.000 0.581 81 Y N -2.273 117.867 120.300 -0.266 0.000 2.444 81 Y HA 0.059 4.611 4.550 0.004 0.000 0.249 81 Y C 1.103 176.928 175.900 -0.125 0.000 1.134 81 Y CA -0.495 57.414 58.100 -0.318 0.000 1.261 81 Y CB 0.258 38.551 38.460 -0.278 0.000 1.143 81 Y HN 0.113 nan 8.280 nan 0.000 0.523 82 F N 0.803 120.744 119.950 -0.016 0.000 2.134 82 F HA -0.152 4.376 4.527 0.000 0.000 0.299 82 F C 1.593 177.355 175.800 -0.064 0.000 1.097 82 F CA 0.514 58.499 58.000 -0.025 0.000 1.264 82 F CB -1.094 37.905 39.000 -0.002 0.000 1.001 82 F HN 0.054 nan 8.300 nan 0.000 0.479 83 Q N 1.531 121.396 119.800 0.107 0.000 2.269 83 Q HA -0.112 4.230 4.340 0.002 0.000 0.300 83 Q C 0.295 176.287 176.000 -0.012 0.000 1.070 83 Q CA 0.518 56.336 55.803 0.026 0.000 0.957 83 Q CB 0.066 28.791 28.738 -0.022 0.000 1.131 83 Q HN 0.366 nan 8.270 nan 0.000 0.377 84 N N 1.528 120.230 118.700 0.004 0.000 2.948 84 N HA -0.140 4.601 4.740 0.002 0.000 0.239 84 N C -1.059 174.459 175.510 0.014 0.000 0.954 84 N CA 1.321 54.373 53.050 0.003 0.000 0.941 84 N CB -1.608 36.876 38.487 -0.004 0.000 1.101 84 N HN 0.574 nan 8.380 nan 0.000 0.579 85 T N 1.330 115.895 114.554 0.018 0.000 2.853 85 T HA 0.100 4.451 4.350 0.002 0.000 0.298 85 T C 1.615 176.334 174.700 0.032 0.000 0.978 85 T CA 0.324 62.443 62.100 0.032 0.000 1.152 85 T CB 1.139 70.027 68.868 0.034 0.000 0.914 85 T HN 0.172 nan 8.240 nan 0.000 0.539 86 Q N 1.687 121.518 119.800 0.052 0.000 2.324 86 Q HA 0.230 4.572 4.340 0.002 0.000 0.207 86 Q C 1.167 177.201 176.000 0.057 0.000 0.928 86 Q CA -0.038 55.791 55.803 0.043 0.000 0.890 86 Q CB 0.616 29.377 28.738 0.039 0.000 1.001 86 Q HN 0.745 nan 8.270 nan 0.000 0.517 87 G N 0.557 109.411 108.800 0.090 0.000 2.617 87 G HA2 0.533 4.495 3.960 0.002 0.000 0.306 87 G HA3 0.533 4.495 3.960 0.002 0.000 0.306 87 G C -1.959 172.996 174.900 0.091 0.000 1.360 87 G CA -0.477 44.690 45.100 0.111 0.000 0.983 87 G HN -0.017 nan 8.290 nan 0.000 0.496 88 L N 2.510 123.782 121.223 0.083 0.000 2.287 88 L HA 0.616 4.958 4.340 0.002 0.000 0.287 88 L C -0.365 176.523 176.870 0.030 0.000 1.022 88 L CA -0.722 54.145 54.840 0.045 0.000 0.814 88 L CB 1.122 43.196 42.059 0.025 0.000 1.217 88 L HN 0.415 nan 8.230 nan 0.000 0.420 89 I N 5.484 126.042 120.570 -0.019 0.000 2.312 89 I HA 0.222 4.393 4.170 0.002 0.000 0.290 89 I C -0.965 175.126 176.117 -0.044 0.000 1.008 89 I CA -0.370 60.867 61.300 -0.105 0.000 1.226 89 I CB 0.912 38.803 38.000 -0.181 0.000 1.371 89 I HN 0.497 nan 8.210 nan 0.000 0.468 90 F N 7.898 127.757 119.950 -0.152 0.000 2.361 90 F HA 0.469 5.001 4.527 0.008 0.000 0.364 90 F C -0.320 175.450 175.800 -0.049 0.000 1.120 90 F CA -0.550 57.386 58.000 -0.106 0.000 1.102 90 F CB 0.933 39.877 39.000 -0.092 0.000 1.183 90 F HN 0.041 nan 8.300 nan 0.000 0.476 91 V N 6.860 126.538 119.914 -0.394 0.000 2.439 91 V HA 0.447 4.568 4.120 0.002 0.000 0.282 91 V C -0.389 175.556 176.094 -0.248 0.000 1.039 91 V CA -0.736 61.468 62.300 -0.160 0.000 0.913 91 V CB 1.259 33.040 31.823 -0.070 0.000 0.983 91 V HN 0.505 nan 8.190 nan 0.000 0.460 92 V N 3.216 123.116 119.914 -0.024 0.000 2.495 92 V HA 0.345 4.466 4.120 0.002 0.000 0.298 92 V C -0.240 175.867 176.094 0.021 0.000 1.031 92 V CA -0.688 61.627 62.300 0.026 0.000 0.871 92 V CB 1.998 33.902 31.823 0.135 0.000 0.988 92 V HN 0.901 nan 8.190 nan 0.000 0.432 93 D N 2.916 123.324 120.400 0.012 0.000 2.342 93 D HA 0.107 4.748 4.640 0.002 0.000 0.260 93 D C 1.124 177.436 176.300 0.021 0.000 1.278 93 D CA 0.321 54.328 54.000 0.011 0.000 0.910 93 D CB 1.356 42.161 40.800 0.008 0.000 1.079 93 D HN 0.494 nan 8.370 nan 0.000 0.496 94 S N 3.175 118.885 115.700 0.016 0.000 2.515 94 S HA -0.139 4.332 4.470 0.002 0.000 0.231 94 S C 1.547 176.153 174.600 0.011 0.000 0.987 94 S CA 0.247 58.457 58.200 0.017 0.000 0.936 94 S CB -0.057 63.150 63.200 0.012 0.000 0.766 94 S HN 0.573 nan 8.310 nan 0.000 0.528 95 N N 1.715 120.420 118.700 0.007 0.000 2.463 95 N HA -0.048 4.693 4.740 0.002 0.000 0.181 95 N C -0.124 175.392 175.510 0.009 0.000 1.078 95 N CA 0.422 53.475 53.050 0.006 0.000 0.902 95 N CB 0.111 38.598 38.487 0.001 0.000 0.970 95 N HN 0.013 nan 8.380 nan 0.000 0.451 96 D N 0.255 120.664 120.400 0.015 0.000 2.564 96 D HA 0.174 4.815 4.640 0.002 0.000 0.226 96 D C 0.691 177.004 176.300 0.022 0.000 1.149 96 D CA -0.113 53.898 54.000 0.019 0.000 0.994 96 D CB 0.048 40.862 40.800 0.023 0.000 1.029 96 D HN 0.168 nan 8.370 nan 0.000 0.517 97 R N 0.917 121.427 120.500 0.016 0.000 2.115 97 R HA -0.066 4.275 4.340 0.002 0.000 0.230 97 R C 1.598 177.908 176.300 0.017 0.000 1.111 97 R CA 0.904 57.013 56.100 0.015 0.000 0.976 97 R CB 0.258 30.564 30.300 0.010 0.000 0.870 97 R HN 0.445 nan 8.270 nan 0.000 0.445 98 E N 0.345 120.554 120.200 0.016 0.000 2.160 98 E HA -0.183 4.168 4.350 0.002 0.000 0.195 98 E C 1.417 178.030 176.600 0.021 0.000 0.991 98 E CA 0.962 57.372 56.400 0.016 0.000 0.810 98 E CB 0.027 29.736 29.700 0.014 0.000 0.742 98 E HN 0.312 nan 8.360 nan 0.000 0.466 99 R N 0.255 120.773 120.500 0.029 0.000 2.472 99 R HA 0.128 4.469 4.340 0.002 0.000 0.279 99 R C 1.937 178.270 176.300 0.056 0.000 0.953 99 R CA -0.074 56.050 56.100 0.041 0.000 1.088 99 R CB 0.589 30.916 30.300 0.045 0.000 1.197 99 R HN -0.017 nan 8.270 nan 0.000 0.536 100 V N 1.619 121.561 119.914 0.046 0.000 2.343 100 V HA -0.269 3.852 4.120 0.002 0.000 0.247 100 V C 1.778 177.900 176.094 0.046 0.000 1.051 100 V CA 2.297 64.629 62.300 0.053 0.000 1.036 100 V CB -0.268 31.576 31.823 0.034 0.000 0.654 100 V HN 0.320 nan 8.190 nan 0.000 0.451 101 N N 0.068 118.785 118.700 0.029 0.000 2.188 101 N HA -0.209 4.532 4.740 0.002 0.000 0.184 101 N C 1.897 177.424 175.510 0.028 0.000 1.018 101 N CA 1.889 54.949 53.050 0.016 0.000 0.858 101 N CB -0.272 38.219 38.487 0.007 0.000 0.989 101 N HN 0.676 nan 8.380 nan 0.000 0.426 102 E N -0.409 119.818 120.200 0.045 0.000 2.077 102 E HA -0.178 4.174 4.350 0.002 0.000 0.193 102 E C 1.781 178.448 176.600 0.111 0.000 0.989 102 E CA 1.071 57.507 56.400 0.060 0.000 0.800 102 E CB -0.214 29.520 29.700 0.056 0.000 0.746 102 E HN 0.477 nan 8.360 nan 0.000 0.452 103 A N 1.686 124.599 122.820 0.156 0.000 1.908 103 A HA -0.230 4.091 4.320 0.002 0.000 0.218 103 A C 2.223 179.897 177.584 0.149 0.000 1.181 103 A CA 1.653 53.869 52.037 0.299 0.000 0.627 103 A CB -0.647 18.562 19.000 0.348 0.000 0.818 103 A HN 0.243 nan 8.150 nan 0.000 0.445 104 R N -0.062 120.454 120.500 0.026 0.000 2.083 104 R HA -0.196 4.146 4.340 0.002 0.000 0.237 104 R C 2.036 178.288 176.300 -0.079 0.000 1.137 104 R CA 1.964 58.011 56.100 -0.088 0.000 0.951 104 R CB -0.336 29.920 30.300 -0.073 0.000 0.851 104 R HN 0.714 nan 8.270 nan 0.000 0.434 105 E N -0.096 120.096 120.200 -0.014 0.000 2.077 105 E HA -0.190 4.161 4.350 0.002 0.000 0.193 105 E C 2.010 178.622 176.600 0.021 0.000 0.989 105 E CA 1.185 57.583 56.400 -0.005 0.000 0.800 105 E CB 0.005 29.711 29.700 0.010 0.000 0.746 105 E HN 0.384 nan 8.360 nan 0.000 0.452 106 E N 0.708 120.960 120.200 0.087 0.000 2.072 106 E HA -0.177 4.174 4.350 0.002 0.000 0.191 106 E C 2.241 178.944 176.600 0.173 0.000 0.985 106 E CA 0.588 57.108 56.400 0.201 0.000 0.801 106 E CB -0.266 29.667 29.700 0.388 0.000 0.750 106 E HN 0.169 nan 8.360 nan 0.000 0.452 107 L N 0.717 121.878 121.223 -0.103 0.000 1.994 107 L HA -0.155 4.186 4.340 0.002 0.000 0.208 107 L C 2.218 178.960 176.870 -0.214 0.000 1.071 107 L CA 1.636 56.225 54.840 -0.419 0.000 0.745 107 L CB -0.478 40.966 42.059 -1.024 0.000 0.892 107 L HN 0.017 nan 8.230 nan 0.000 0.431 108 M N -0.641 118.857 119.600 -0.169 0.000 2.117 108 M HA -0.210 4.271 4.480 0.002 0.000 0.262 108 M C 2.466 178.734 176.300 -0.053 0.000 1.065 108 M CA 1.610 56.842 55.300 -0.115 0.000 1.114 108 M CB -1.386 31.155 32.600 -0.098 0.000 1.361 108 M HN 0.329 nan 8.290 nan 0.000 0.408 109 R N -0.084 120.412 120.500 -0.007 0.000 2.094 109 R HA -0.180 4.161 4.340 0.002 0.000 0.239 109 R C 2.313 178.647 176.300 0.056 0.000 1.137 109 R CA 1.984 58.108 56.100 0.039 0.000 0.943 109 R CB -0.280 30.066 30.300 0.077 0.000 0.850 109 R HN 0.289 nan 8.270 nan 0.000 0.433 110 M N 0.273 119.922 119.600 0.082 0.000 2.108 110 M HA -0.173 4.308 4.480 0.002 0.000 0.261 110 M C 1.825 178.042 176.300 -0.139 0.000 1.066 110 M CA 1.596 56.913 55.300 0.029 0.000 1.107 110 M CB 0.034 32.684 32.600 0.084 0.000 1.356 110 M HN 0.242 nan 8.290 nan 0.000 0.406 111 L N -0.611 120.546 121.223 -0.109 0.000 2.551 111 L HA -0.040 4.301 4.340 0.002 0.000 0.228 111 L C 2.176 178.997 176.870 -0.081 0.000 1.153 111 L CA 0.262 55.032 54.840 -0.116 0.000 0.851 111 L CB -0.679 41.315 42.059 -0.109 0.000 0.959 111 L HN 0.288 nan 8.230 nan 0.000 0.451 112 A N -1.260 121.526 122.820 -0.057 0.000 2.218 112 A HA 0.045 4.366 4.320 0.002 0.000 0.209 112 A C 0.839 178.407 177.584 -0.027 0.000 1.168 112 A CA 0.149 52.168 52.037 -0.030 0.000 0.804 112 A CB -0.040 18.954 19.000 -0.009 0.000 0.834 112 A HN 0.164 nan 8.150 nan 0.000 0.482 113 E N 1.072 121.236 120.200 -0.060 0.000 2.289 113 E HA 0.094 4.446 4.350 0.002 0.000 0.278 113 E C -0.203 176.367 176.600 -0.050 0.000 1.032 113 E CA -0.317 56.061 56.400 -0.037 0.000 0.854 113 E CB 0.773 30.427 29.700 -0.077 0.000 1.046 113 E HN 0.251 nan 8.360 nan 0.000 0.409 114 D N 2.643 123.045 120.400 0.004 0.000 2.123 114 D HA -0.185 4.457 4.640 0.002 0.000 0.196 114 D C 1.141 177.438 176.300 -0.005 0.000 0.992 114 D CA 1.421 55.422 54.000 0.001 0.000 0.833 114 D CB 0.184 40.994 40.800 0.018 0.000 0.954 114 D HN 0.534 nan 8.370 nan 0.000 0.455 115 E N -0.212 120.001 120.200 0.021 0.000 2.338 115 E HA -0.014 4.337 4.350 0.002 0.000 0.197 115 E C 1.488 178.065 176.600 -0.038 0.000 1.007 115 E CA 0.233 56.653 56.400 0.032 0.000 0.849 115 E CB 0.093 29.877 29.700 0.141 0.000 0.774 115 E HN 0.291 nan 8.360 nan 0.000 0.506 116 L N 0.011 121.152 121.223 -0.137 0.000 2.700 116 L HA 0.203 4.544 4.340 0.002 0.000 0.234 116 L C 1.817 178.631 176.870 -0.093 0.000 1.156 116 L CA -0.151 54.583 54.840 -0.176 0.000 0.946 116 L CB 0.099 41.938 42.059 -0.368 0.000 1.216 116 L HN -0.008 nan 8.230 nan 0.000 0.493 117 R N 0.523 120.989 120.500 -0.056 0.000 2.103 117 R HA -0.165 4.176 4.340 0.002 0.000 0.242 117 R C 0.887 177.182 176.300 -0.008 0.000 1.142 117 R CA 1.652 57.735 56.100 -0.027 0.000 0.960 117 R CB -0.022 30.268 30.300 -0.017 0.000 0.858 117 R HN 0.322 nan 8.270 nan 0.000 0.439 118 D N -0.496 119.900 120.400 -0.007 0.000 2.349 118 D HA 0.115 4.756 4.640 0.002 0.000 0.214 118 D C -0.262 176.046 176.300 0.013 0.000 1.063 118 D CA 0.135 54.139 54.000 0.006 0.000 0.847 118 D CB 0.399 41.200 40.800 0.001 0.000 0.933 118 D HN 0.169 nan 8.370 nan 0.000 0.513 119 A N 1.230 124.055 122.820 0.008 0.000 2.450 119 A HA 0.384 4.705 4.320 0.002 0.000 0.255 119 A C 0.791 178.415 177.584 0.067 0.000 1.096 119 A CA -0.512 51.540 52.037 0.025 0.000 0.778 119 A CB 0.365 19.364 19.000 -0.001 0.000 1.031 119 A HN 0.060 nan 8.150 nan 0.000 0.494 120 V N 1.229 121.201 119.914 0.096 0.000 3.003 120 V HA 0.621 4.742 4.120 0.002 0.000 0.305 120 V C -0.020 176.242 176.094 0.279 0.000 1.078 120 V CA -0.725 61.698 62.300 0.205 0.000 1.083 120 V CB 0.963 32.864 31.823 0.131 0.000 1.039 120 V HN 0.916 nan 8.190 nan 0.000 0.481 121 L N 4.083 125.544 121.223 0.395 0.000 2.343 121 L HA 0.699 5.040 4.340 0.002 0.000 0.278 121 L C -0.848 176.118 176.870 0.159 0.000 0.996 121 L CA -0.545 54.438 54.840 0.238 0.000 0.831 121 L CB 1.270 43.415 42.059 0.144 0.000 1.232 121 L HN 0.852 nan 8.230 nan 0.000 0.413 122 L N 6.424 127.685 121.223 0.064 0.000 2.287 122 L HA 0.647 4.988 4.340 0.002 0.000 0.287 122 L C -1.076 175.678 176.870 -0.193 0.000 1.022 122 L CA -0.224 54.512 54.840 -0.173 0.000 0.814 122 L CB 1.710 43.646 42.059 -0.205 0.000 1.217 122 L HN 0.415 nan 8.230 nan 0.000 0.420 123 V N 6.000 125.832 119.914 -0.137 0.000 2.370 123 V HA 0.373 4.495 4.120 0.002 0.000 0.279 123 V C -0.473 175.625 176.094 0.006 0.000 1.029 123 V CA -0.327 61.956 62.300 -0.027 0.000 0.870 123 V CB 1.008 32.840 31.823 0.016 0.000 0.984 123 V HN 0.483 nan 8.190 nan 0.000 0.451 124 F N 3.477 123.449 119.950 0.035 0.000 2.371 124 F HA 0.569 5.096 4.527 0.001 0.000 0.363 124 F C 0.759 176.558 175.800 -0.001 0.000 1.122 124 F CA -1.411 56.590 58.000 0.001 0.000 1.129 124 F CB 1.305 40.289 39.000 -0.028 0.000 1.173 124 F HN 0.536 nan 8.300 nan 0.000 0.489 125 A N 4.216 127.152 122.820 0.195 0.000 2.805 125 A HA 0.273 4.594 4.320 0.002 0.000 0.301 125 A C 0.364 177.979 177.584 0.051 0.000 1.557 125 A CA -0.335 51.759 52.037 0.095 0.000 1.254 125 A CB -0.822 18.212 19.000 0.058 0.000 1.114 125 A HN 0.675 nan 8.150 nan 0.000 0.553 126 N N 1.224 119.946 118.700 0.037 0.000 2.434 126 N HA 0.270 5.012 4.740 0.002 0.000 0.266 126 N C -0.022 175.473 175.510 -0.025 0.000 1.223 126 N CA -0.076 52.961 53.050 -0.021 0.000 0.972 126 N CB 0.265 38.733 38.487 -0.032 0.000 1.207 126 N HN 0.487 nan 8.380 nan 0.000 0.525 127 K N 0.020 120.392 120.400 -0.045 0.000 3.161 127 K HA -0.179 4.142 4.320 0.002 0.000 0.270 127 K C -0.022 176.562 176.600 -0.027 0.000 1.115 127 K CA 0.157 56.422 56.287 -0.035 0.000 0.789 127 K CB -1.090 31.396 32.500 -0.023 0.000 1.256 127 K HN 0.601 nan 8.250 nan 0.000 0.492 128 Q N 0.752 120.532 119.800 -0.033 0.000 2.364 128 Q HA -0.135 4.207 4.340 0.002 0.000 0.207 128 Q C 1.653 177.639 176.000 -0.023 0.000 0.970 128 Q CA 1.810 57.598 55.803 -0.025 0.000 0.888 128 Q CB -0.037 28.685 28.738 -0.027 0.000 0.951 128 Q HN 0.664 nan 8.270 nan 0.000 0.469 129 D N -0.244 120.138 120.400 -0.030 0.000 2.263 129 D HA -0.139 4.503 4.640 0.002 0.000 0.208 129 D C 0.546 176.835 176.300 -0.018 0.000 0.971 129 D CA 0.265 54.249 54.000 -0.025 0.000 0.867 129 D CB -0.097 40.685 40.800 -0.031 0.000 0.929 129 D HN 0.204 nan 8.370 nan 0.000 0.492 130 L N 2.127 123.340 121.223 -0.017 0.000 2.349 130 L HA 0.237 4.578 4.340 0.002 0.000 0.275 130 L C -1.913 174.952 176.870 -0.008 0.000 1.115 130 L CA -1.968 52.865 54.840 -0.012 0.000 0.820 130 L CB 0.592 42.645 42.059 -0.010 0.000 1.135 130 L HN -0.172 nan 8.230 nan 0.000 0.445 131 P HA -0.133 nan 4.420 nan 0.000 0.264 131 P C 0.220 177.518 177.300 -0.003 0.000 1.183 131 P CA 0.399 63.496 63.100 -0.005 0.000 0.763 131 P CB 0.371 32.068 31.700 -0.004 0.000 0.807 132 N N 0.089 118.788 118.700 -0.002 0.000 2.713 132 N HA -0.248 4.493 4.740 0.002 0.000 0.251 132 N C -0.093 175.417 175.510 -0.000 0.000 1.117 132 N CA 0.231 53.281 53.050 -0.001 0.000 0.770 132 N CB -0.688 37.799 38.487 -0.000 0.000 1.137 132 N HN 0.665 nan 8.380 nan 0.000 0.566 133 A N 0.953 123.773 122.820 -0.001 0.000 2.565 133 A HA 0.186 4.507 4.320 0.002 0.000 0.237 133 A C 0.948 178.533 177.584 0.002 0.000 1.053 133 A CA 0.325 52.362 52.037 -0.000 0.000 0.755 133 A CB 0.174 19.172 19.000 -0.003 0.000 0.980 133 A HN 0.406 nan 8.150 nan 0.000 0.506 134 M N 3.155 122.758 119.600 0.005 0.000 2.260 134 M HA -0.009 4.472 4.480 0.002 0.000 0.348 134 M C 0.827 177.130 176.300 0.005 0.000 1.342 134 M CA -0.036 55.268 55.300 0.005 0.000 1.040 134 M CB -0.098 32.506 32.600 0.008 0.000 1.810 134 M HN 0.923 nan 8.290 nan 0.000 0.453 135 N N 2.966 121.668 118.700 0.004 0.000 2.347 135 N HA 0.296 5.037 4.740 0.002 0.000 0.253 135 N C 0.647 176.159 175.510 0.004 0.000 1.274 135 N CA -0.013 53.039 53.050 0.003 0.000 0.941 135 N CB 0.282 38.771 38.487 0.003 0.000 1.200 135 N HN 0.653 nan 8.380 nan 0.000 0.514 136 A N -0.075 122.746 122.820 0.002 0.000 1.940 136 A HA -0.057 4.264 4.320 0.002 0.000 0.219 136 A C 2.191 179.773 177.584 -0.003 0.000 1.176 136 A CA 2.352 54.386 52.037 -0.003 0.000 0.631 136 A CB -1.554 17.436 19.000 -0.015 0.000 0.814 136 A HN 0.897 nan 8.150 nan 0.000 0.446 137 A N -0.335 122.489 122.820 0.006 0.000 1.902 137 A HA -0.199 4.122 4.320 0.002 0.000 0.217 137 A C 2.041 179.634 177.584 0.016 0.000 1.181 137 A CA 1.928 53.978 52.037 0.021 0.000 0.623 137 A CB -0.560 18.454 19.000 0.025 0.000 0.818 137 A HN 0.700 nan 8.150 nan 0.000 0.443 138 E N -0.352 119.852 120.200 0.007 0.000 2.051 138 E HA -0.168 4.184 4.350 0.002 0.000 0.192 138 E C 1.840 178.435 176.600 -0.008 0.000 0.991 138 E CA 1.316 57.718 56.400 0.003 0.000 0.799 138 E CB -0.153 29.549 29.700 0.003 0.000 0.748 138 E HN 0.471 nan 8.360 nan 0.000 0.449 139 I N 1.418 121.981 120.570 -0.011 0.000 2.208 139 I HA -0.235 3.937 4.170 0.002 0.000 0.245 139 I C 2.344 178.419 176.117 -0.069 0.000 1.097 139 I CA 1.457 62.744 61.300 -0.023 0.000 1.363 139 I CB -1.619 36.379 38.000 -0.003 0.000 1.051 139 I HN 0.233 nan 8.210 nan 0.000 0.413 140 T N 0.441 114.949 114.554 -0.077 0.000 2.665 140 T HA -0.264 4.087 4.350 0.002 0.000 0.268 140 T C 1.653 176.274 174.700 -0.132 0.000 1.035 140 T CA 2.175 64.183 62.100 -0.152 0.000 1.151 140 T CB -0.394 68.433 68.868 -0.069 0.000 0.862 140 T HN 0.342 nan 8.240 nan 0.000 0.438 141 D N 0.572 120.949 120.400 -0.039 0.000 2.084 141 D HA -0.078 4.563 4.640 0.002 0.000 0.196 141 D C 2.235 178.508 176.300 -0.045 0.000 0.985 141 D CA 0.939 54.930 54.000 -0.014 0.000 0.826 141 D CB 0.033 40.840 40.800 0.011 0.000 0.978 141 D HN 0.077 nan 8.370 nan 0.000 0.456 142 K N -0.054 120.319 120.400 -0.044 0.000 2.147 142 K HA -0.051 4.270 4.320 0.002 0.000 0.205 142 K C 2.074 178.632 176.600 -0.070 0.000 1.049 142 K CA 0.609 56.871 56.287 -0.042 0.000 0.936 142 K CB -0.230 32.257 32.500 -0.022 0.000 0.722 142 K HN 0.360 nan 8.250 nan 0.000 0.446 143 L N -0.212 120.943 121.223 -0.114 0.000 2.558 143 L HA 0.116 4.457 4.340 0.002 0.000 0.225 143 L C 0.940 177.679 176.870 -0.219 0.000 1.128 143 L CA 0.312 55.050 54.840 -0.171 0.000 0.868 143 L CB -0.345 41.582 42.059 -0.219 0.000 1.006 143 L HN 0.279 nan 8.230 nan 0.000 0.454 144 G N 0.756 109.441 108.800 -0.193 0.000 2.246 144 G HA2 -0.278 3.683 3.960 0.002 0.000 0.273 144 G HA3 -0.278 3.683 3.960 0.002 0.000 0.273 144 G C 0.793 175.507 174.900 -0.312 0.000 1.055 144 G CA 0.281 45.273 45.100 -0.180 0.000 0.851 144 G HN 0.330 nan 8.290 nan 0.000 0.500 145 L N -0.886 120.018 121.223 -0.531 0.000 2.131 145 L HA -0.080 4.261 4.340 0.002 0.000 0.210 145 L C 2.599 178.921 176.870 -0.912 0.000 1.092 145 L CA 1.283 55.493 54.840 -1.049 0.000 0.759 145 L CB -0.435 40.589 42.059 -1.724 0.000 0.903 145 L HN 0.380 nan 8.230 nan 0.000 0.435 146 H N -0.346 118.562 119.070 -0.269 0.000 2.489 146 H HA -0.093 4.464 4.556 0.003 0.000 0.293 146 H C 2.511 177.856 175.328 0.028 0.000 1.066 146 H CA 1.507 57.596 56.048 0.068 0.000 1.305 146 H CB -0.008 29.810 29.762 0.093 0.000 1.386 146 H HN 0.428 nan 8.280 nan 0.000 0.551 147 S N 0.632 116.342 115.700 0.017 0.000 2.507 147 S HA -0.029 4.442 4.470 0.002 0.000 0.235 147 S C 1.034 175.637 174.600 0.004 0.000 0.988 147 S CA 0.027 58.231 58.200 0.006 0.000 0.944 147 S CB -0.584 62.593 63.200 -0.037 0.000 0.762 147 S HN 0.186 nan 8.310 nan 0.000 0.526 148 L N 2.305 123.506 121.223 -0.037 0.000 2.312 148 L HA 0.422 4.764 4.340 0.002 0.000 0.287 148 L C 1.431 178.427 176.870 0.211 0.000 1.091 148 L CA -0.699 54.166 54.840 0.042 0.000 0.846 148 L CB 0.432 42.443 42.059 -0.081 0.000 1.219 148 L HN 0.098 nan 8.230 nan 0.000 0.439 149 R N 0.870 121.430 120.500 0.099 0.000 2.146 149 R HA 0.083 4.424 4.340 0.002 0.000 0.206 149 R C 1.330 177.530 176.300 -0.166 0.000 1.049 149 R CA 0.733 56.800 56.100 -0.055 0.000 1.029 149 R CB 0.115 30.262 30.300 -0.256 0.000 0.949 149 R HN 0.653 nan 8.270 nan 0.000 0.471 150 H N -0.167 118.974 119.070 0.118 0.000 2.622 150 H HA 0.216 4.773 4.556 0.002 0.000 0.269 150 H C 0.265 175.653 175.328 0.101 0.000 0.977 150 H CA -0.036 56.065 56.048 0.089 0.000 1.179 150 H CB 0.981 30.778 29.762 0.058 0.000 1.458 150 H HN -0.082 nan 8.280 nan 0.000 0.531 151 R N 2.019 122.651 120.500 0.220 0.000 2.294 151 R HA 0.123 4.464 4.340 0.002 0.000 0.319 151 R C -0.752 175.711 176.300 0.272 0.000 0.984 151 R CA -0.722 55.504 56.100 0.209 0.000 0.861 151 R CB 0.698 31.104 30.300 0.178 0.000 1.104 151 R HN -0.029 nan 8.270 nan 0.000 0.451 152 N N 5.515 124.359 118.700 0.240 0.000 2.440 152 N HA 0.013 4.755 4.740 0.002 0.000 0.265 152 N C -0.882 174.924 175.510 0.494 0.000 1.239 152 N CA 0.354 53.584 53.050 0.300 0.000 0.909 152 N CB 0.376 39.023 38.487 0.266 0.000 1.066 152 N HN 0.487 nan 8.380 nan 0.000 0.474 153 W N 2.645 124.091 121.300 0.243 0.000 2.950 153 W HA 0.582 5.243 4.660 0.002 0.000 0.340 153 W C -1.741 174.620 176.519 -0.264 0.000 1.139 153 W CA -0.997 56.349 57.345 0.002 0.000 1.188 153 W CB 0.569 29.980 29.460 -0.081 0.000 1.426 153 W HN 0.341 nan 8.180 nan 0.000 0.531 154 Y N 2.671 122.622 120.300 -0.583 0.000 2.479 154 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 154 Y C -1.320 174.388 175.900 -0.320 0.000 1.055 154 Y CA -1.301 56.294 58.100 -0.842 0.000 1.023 154 Y CB 2.066 39.284 38.460 -2.070 0.000 1.287 154 Y HN 0.497 nan 8.280 nan 0.000 0.447 155 I N 5.329 125.684 120.570 -0.358 0.000 2.377 155 I HA 0.432 4.603 4.170 0.002 0.000 0.293 155 I C -1.361 174.625 176.117 -0.218 0.000 0.987 155 I CA -0.498 60.706 61.300 -0.160 0.000 1.185 155 I CB 1.092 39.075 38.000 -0.027 0.000 1.341 155 I HN 0.720 nan 8.210 nan 0.000 0.455 156 Q N 6.412 126.247 119.800 0.058 0.000 2.310 156 Q HA 0.630 4.971 4.340 0.002 0.000 0.270 156 Q C -1.214 174.896 176.000 0.183 0.000 1.025 156 Q CA -0.569 55.349 55.803 0.193 0.000 0.772 156 Q CB 2.013 31.013 28.738 0.437 0.000 1.253 156 Q HN 0.744 nan 8.270 nan 0.000 0.450 157 A N 3.135 126.005 122.820 0.084 0.000 2.440 157 A HA 0.628 4.949 4.320 0.002 0.000 0.251 157 A C -0.129 177.448 177.584 -0.010 0.000 1.089 157 A CA 0.489 52.548 52.037 0.037 0.000 0.779 157 A CB 0.035 19.043 19.000 0.012 0.000 1.022 157 A HN 0.852 nan 8.150 nan 0.000 0.492 158 T N -1.463 113.051 114.554 -0.067 0.000 2.896 158 T HA 0.517 4.869 4.350 0.002 0.000 0.297 158 T C -0.856 173.758 174.700 -0.144 0.000 1.108 158 T CA -0.686 61.304 62.100 -0.183 0.000 1.004 158 T CB 1.250 69.863 68.868 -0.425 0.000 1.159 158 T HN 1.265 nan 8.240 nan 0.000 0.499 159 C N 2.370 121.573 119.300 -0.162 0.000 2.356 159 C HA 0.800 5.261 4.460 0.002 0.000 0.324 159 C C 1.746 176.635 174.990 -0.168 0.000 1.167 159 C CA 0.071 59.011 59.018 -0.131 0.000 1.420 159 C CB -0.712 26.972 27.740 -0.094 0.000 2.036 159 C HN 1.170 nan 8.230 nan 0.000 0.435 160 A N 3.780 126.501 122.820 -0.166 0.000 1.972 160 A HA -0.093 4.228 4.320 0.002 0.000 0.219 160 A C 2.160 179.664 177.584 -0.133 0.000 1.169 160 A CA 2.556 54.487 52.037 -0.177 0.000 0.635 160 A CB -0.722 18.194 19.000 -0.141 0.000 0.810 160 A HN 1.114 nan 8.150 nan 0.000 0.446 161 T N -1.775 112.720 114.554 -0.098 0.000 2.812 161 T HA -0.129 4.222 4.350 0.002 0.000 0.264 161 T C 2.080 176.733 174.700 -0.077 0.000 1.042 161 T CA 1.809 63.865 62.100 -0.073 0.000 1.140 161 T CB -0.751 68.086 68.868 -0.052 0.000 0.870 161 T HN 0.678 nan 8.240 nan 0.000 0.445 162 S N 0.899 116.548 115.700 -0.087 0.000 2.436 162 S HA 0.361 4.832 4.470 0.002 0.000 0.228 162 S C 2.149 176.676 174.600 -0.122 0.000 1.014 162 S CA 0.794 58.942 58.200 -0.086 0.000 0.950 162 S CB -0.780 62.377 63.200 -0.072 0.000 0.784 162 S HN 1.314 nan 8.310 nan 0.000 0.504 163 G N 0.912 109.610 108.800 -0.170 0.000 2.195 163 G HA2 -0.196 3.766 3.960 0.002 0.000 0.246 163 G HA3 -0.196 3.766 3.960 0.002 0.000 0.246 163 G C -0.457 174.281 174.900 -0.270 0.000 0.984 163 G CA 0.015 44.962 45.100 -0.255 0.000 0.633 163 G HN 0.546 nan 8.290 nan 0.000 0.525 164 D N 0.626 120.916 120.400 -0.184 0.000 2.493 164 D HA 0.424 5.065 4.640 0.002 0.000 0.240 164 D C 1.505 177.702 176.300 -0.172 0.000 1.142 164 D CA 2.060 55.977 54.000 -0.140 0.000 0.872 164 D CB 0.487 41.233 40.800 -0.089 0.000 1.173 164 D HN 1.304 nan 8.370 nan 0.000 0.467 165 G N 1.835 110.564 108.800 -0.119 0.000 2.284 165 G HA2 -0.332 3.629 3.960 0.002 0.000 0.247 165 G HA3 -0.332 3.629 3.960 0.002 0.000 0.247 165 G C 1.293 176.110 174.900 -0.137 0.000 1.012 165 G CA 0.348 45.395 45.100 -0.089 0.000 0.618 165 G HN 0.489 nan 8.290 nan 0.000 0.521 166 L N -0.564 120.469 121.223 -0.318 0.000 2.017 166 L HA -0.031 4.311 4.340 0.002 0.000 0.208 166 L C 2.612 179.419 176.870 -0.106 0.000 1.073 166 L CA 1.910 56.516 54.840 -0.391 0.000 0.745 166 L CB -0.627 41.121 42.059 -0.517 0.000 0.894 166 L HN 0.470 nan 8.230 nan 0.000 0.432 167 Y N 0.032 120.248 120.300 -0.140 0.000 2.242 167 Y HA -0.282 4.271 4.550 0.005 0.000 0.291 167 Y C 2.764 178.622 175.900 -0.070 0.000 1.137 167 Y CA 0.922 58.907 58.100 -0.192 0.000 1.181 167 Y CB 0.014 38.453 38.460 -0.035 0.000 0.989 167 Y HN 0.266 nan 8.280 nan 0.000 0.527 168 E N 0.265 120.582 120.200 0.195 0.000 2.110 168 E HA -0.145 4.206 4.350 0.002 0.000 0.193 168 E C 2.432 179.145 176.600 0.188 0.000 0.988 168 E CA 1.022 57.535 56.400 0.188 0.000 0.804 168 E CB -0.355 29.455 29.700 0.184 0.000 0.745 168 E HN 0.444 nan 8.360 nan 0.000 0.458 169 G N 1.257 110.217 108.800 0.265 0.000 2.446 169 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 169 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 169 G C 1.538 176.520 174.900 0.138 0.000 1.168 169 G CA 0.896 46.176 45.100 0.299 0.000 0.771 169 G HN 0.240 nan 8.290 nan 0.000 0.551 170 L N 0.403 121.624 121.223 -0.003 0.000 2.131 170 L HA -0.054 4.287 4.340 0.002 0.000 0.210 170 L C 2.470 179.380 176.870 0.067 0.000 1.092 170 L CA 0.934 55.636 54.840 -0.231 0.000 0.759 170 L CB -0.407 41.207 42.059 -0.741 0.000 0.903 170 L HN 0.111 nan 8.230 nan 0.000 0.435 171 D N -0.560 119.937 120.400 0.163 0.000 2.104 171 D HA -0.241 4.400 4.640 0.002 0.000 0.194 171 D C 1.707 178.085 176.300 0.130 0.000 0.994 171 D CA 1.227 55.362 54.000 0.225 0.000 0.830 171 D CB -0.233 40.683 40.800 0.193 0.000 0.959 171 D HN 0.400 nan 8.370 nan 0.000 0.452 172 W N 1.526 122.750 121.300 -0.126 0.000 2.355 172 W HA -0.103 4.559 4.660 0.003 0.000 0.309 172 W C 2.151 178.609 176.519 -0.102 0.000 1.206 172 W CA 1.123 58.315 57.345 -0.254 0.000 1.284 172 W CB -0.486 28.614 29.460 -0.600 0.000 1.145 172 W HN -0.096 nan 8.180 nan 0.000 0.502 173 L N 0.188 121.448 121.223 0.061 0.000 2.079 173 L HA -0.286 4.055 4.340 0.002 0.000 0.210 173 L C 2.583 179.464 176.870 0.018 0.000 1.081 173 L CA 1.673 56.502 54.840 -0.017 0.000 0.752 173 L CB -1.185 40.991 42.059 0.195 0.000 0.896 173 L HN -0.102 nan 8.230 nan 0.000 0.433 174 S N -0.017 115.787 115.700 0.172 0.000 2.359 174 S HA -0.202 4.269 4.470 0.002 0.000 0.224 174 S C 1.662 176.233 174.600 -0.048 0.000 1.035 174 S CA 1.833 60.120 58.200 0.146 0.000 1.018 174 S CB -0.550 62.793 63.200 0.238 0.000 0.876 174 S HN 0.509 nan 8.310 nan 0.000 0.448 175 N N 0.621 119.239 118.700 -0.137 0.000 2.120 175 N HA -0.111 4.630 4.740 0.002 0.000 0.188 175 N C 1.917 177.252 175.510 -0.292 0.000 1.024 175 N CA 0.937 53.862 53.050 -0.208 0.000 0.852 175 N CB -0.077 38.264 38.487 -0.243 0.000 1.003 175 N HN 0.261 nan 8.380 nan 0.000 0.424 176 Q N 0.705 120.223 119.800 -0.470 0.000 2.084 176 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 176 Q C 2.178 178.031 176.000 -0.246 0.000 0.978 176 Q CA 0.853 56.374 55.803 -0.470 0.000 0.844 176 Q CB -0.529 27.763 28.738 -0.742 0.000 0.898 176 Q HN 0.358 nan 8.270 nan 0.000 0.426 177 L N 0.952 122.068 121.223 -0.178 0.000 2.017 177 L HA -0.151 4.190 4.340 0.002 0.000 0.208 177 L C 2.340 179.147 176.870 -0.105 0.000 1.073 177 L CA 1.689 56.460 54.840 -0.115 0.000 0.745 177 L CB -0.274 41.725 42.059 -0.100 0.000 0.894 177 L HN 0.049 nan 8.230 nan 0.000 0.432 178 R N -0.563 119.874 120.500 -0.106 0.000 2.081 178 R HA -0.124 4.217 4.340 0.002 0.000 0.235 178 R C 1.898 178.149 176.300 -0.083 0.000 1.131 178 R CA 1.466 57.514 56.100 -0.086 0.000 0.960 178 R CB -0.665 29.588 30.300 -0.078 0.000 0.856 178 R HN 0.430 nan 8.270 nan 0.000 0.436 179 N N 1.029 119.668 118.700 -0.102 0.000 2.364 179 N HA -0.099 4.642 4.740 0.002 0.000 0.183 179 N C 0.522 175.990 175.510 -0.070 0.000 1.022 179 N CA 0.868 53.866 53.050 -0.087 0.000 0.883 179 N CB -0.051 38.372 38.487 -0.108 0.000 0.965 179 N HN 0.362 nan 8.380 nan 0.000 0.438 180 Q N 0.000 119.755 119.800 -0.074 0.000 2.315 180 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 180 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 180 Q CB 0.000 28.705 28.738 -0.056 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481