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 2gia_1_B DATA FIRST_RESID 28 DATA SEQUENCE SLPKFEIHDV RDDPAEGTMT RVAVDGKLLL ISQYPQLGPR KVDPNDLSPQ DATA SEQUENCE FDADRRISVR LRHVDLAYLV GVCKERVPRH RMETKAYTLD FEKSAQGYHL DATA SEQUENCE HGKVHRVASQ RMEDWSVKFD NHFAVTLEHF LESALDESFG FRQHYA 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.630 174.600 0.051 0.000 1.055 28 S CA 0.000 58.224 58.200 0.040 0.000 1.107 28 S CB 0.000 63.226 63.200 0.043 0.000 0.593 29 L N 1.867 123.123 121.223 0.056 0.000 2.452 29 L HA 0.426 4.771 4.340 0.008 0.000 0.267 29 L C -2.103 174.836 176.870 0.116 0.000 1.188 29 L CA -1.772 53.113 54.840 0.074 0.000 0.821 29 L CB -0.131 41.971 42.059 0.072 0.000 1.102 29 L HN 0.452 nan 8.230 nan 0.000 0.470 30 P HA 0.173 nan 4.420 nan 0.000 0.268 30 P C -1.244 176.302 177.300 0.410 0.000 1.204 30 P CA -0.119 63.119 63.100 0.230 0.000 0.768 30 P CB 0.605 32.389 31.700 0.139 0.000 0.842 31 K N 1.430 122.083 120.400 0.421 0.000 2.658 31 K HA 0.690 5.014 4.320 0.008 0.000 0.293 31 K C -1.489 175.216 176.600 0.175 0.000 1.026 31 K CA -0.988 55.408 56.287 0.182 0.000 0.871 31 K CB 1.183 33.689 32.500 0.010 0.000 1.524 31 K HN 0.349 nan 8.250 nan 0.000 0.400 32 F N -1.157 118.672 119.950 -0.203 0.000 2.613 32 F HA 0.719 5.248 4.527 0.004 0.000 0.314 32 F C -1.295 174.478 175.800 -0.044 0.000 1.075 32 F CA -0.775 57.194 58.000 -0.051 0.000 0.945 32 F CB 2.251 41.247 39.000 -0.006 0.000 1.310 32 F HN 0.587 nan 8.300 nan 0.000 0.467 33 E N 2.172 122.508 120.200 0.227 0.000 2.340 33 E HA 0.577 4.931 4.350 0.008 0.000 0.273 33 E C -1.451 175.304 176.600 0.259 0.000 0.891 33 E CA -0.896 55.548 56.400 0.073 0.000 0.757 33 E CB 3.322 33.057 29.700 0.058 0.000 1.231 33 E HN 0.613 nan 8.360 nan 0.000 0.439 34 I N 2.546 123.136 120.570 0.035 0.000 2.382 34 I HA 0.210 4.384 4.170 0.008 0.000 0.285 34 I C -0.461 175.564 176.117 -0.152 0.000 1.007 34 I CA -0.537 60.740 61.300 -0.039 0.000 1.142 34 I CB 0.813 38.608 38.000 -0.341 0.000 1.289 34 I HN 0.360 nan 8.210 nan 0.000 0.453 35 H N 5.036 124.071 119.070 -0.060 0.000 2.690 35 H HA 0.151 4.716 4.556 0.014 0.000 0.289 35 H C -0.877 174.485 175.328 0.057 0.000 1.089 35 H CA -0.388 55.633 56.048 -0.045 0.000 1.299 35 H CB 1.421 31.230 29.762 0.078 0.000 1.405 35 H HN 0.468 nan 8.280 nan 0.000 0.463 36 D N 4.599 125.062 120.400 0.104 0.000 2.514 36 D HA 0.117 4.762 4.640 0.008 0.000 0.267 36 D C -0.544 175.892 176.300 0.227 0.000 1.165 36 D CA -0.478 53.594 54.000 0.120 0.000 0.958 36 D CB 0.194 40.992 40.800 -0.004 0.000 0.992 36 D HN 0.150 nan 8.370 nan 0.000 0.506 37 V N 4.318 124.388 119.914 0.261 0.000 2.530 37 V HA 0.415 4.540 4.120 0.008 0.000 0.282 37 V C 0.652 176.810 176.094 0.107 0.000 1.048 37 V CA -0.377 62.042 62.300 0.198 0.000 0.997 37 V CB 0.970 32.887 31.823 0.156 0.000 0.987 37 V HN 0.297 nan 8.190 nan 0.000 0.477 38 R N 2.595 123.138 120.500 0.071 0.000 2.832 38 R HA 0.416 4.761 4.340 0.008 0.000 0.271 38 R C 0.372 176.686 176.300 0.023 0.000 0.996 38 R CA -0.876 55.252 56.100 0.046 0.000 0.977 38 R CB 1.099 31.425 30.300 0.044 0.000 1.168 38 R HN 0.593 nan 8.270 nan 0.000 0.482 39 D N 0.235 120.646 120.400 0.019 0.000 2.178 39 D HA -0.121 4.524 4.640 0.008 0.000 0.202 39 D C -0.106 176.198 176.300 0.006 0.000 0.974 39 D CA 1.480 55.485 54.000 0.010 0.000 0.841 39 D CB 0.297 41.103 40.800 0.011 0.000 0.953 39 D HN 0.350 nan 8.370 nan 0.000 0.478 40 D N 0.077 120.484 120.400 0.011 0.000 2.456 40 D HA 0.100 4.744 4.640 0.008 0.000 0.219 40 D C -1.746 174.562 176.300 0.014 0.000 1.126 40 D CA -2.207 51.799 54.000 0.010 0.000 0.890 40 D CB 1.823 42.630 40.800 0.012 0.000 1.025 40 D HN -0.165 nan 8.370 nan 0.000 0.511 41 P HA -0.235 nan 4.420 nan 0.000 0.218 41 P C 1.108 178.424 177.300 0.027 0.000 1.152 41 P CA 1.562 64.664 63.100 0.004 0.000 0.857 41 P CB 0.255 31.948 31.700 -0.010 0.000 0.787 42 A N -0.271 122.564 122.820 0.025 0.000 1.986 42 A HA -0.229 4.096 4.320 0.008 0.000 0.220 42 A C 2.037 179.648 177.584 0.045 0.000 1.171 42 A CA 1.684 53.741 52.037 0.034 0.000 0.640 42 A CB -0.853 18.162 19.000 0.025 0.000 0.811 42 A HN 0.146 nan 8.150 nan 0.000 0.451 43 E N -0.275 119.950 120.200 0.041 0.000 2.447 43 E HA 0.090 4.445 4.350 0.008 0.000 0.195 43 E C 1.088 177.725 176.600 0.062 0.000 1.028 43 E CA 0.490 56.915 56.400 0.042 0.000 0.876 43 E CB -0.245 29.471 29.700 0.026 0.000 0.885 43 E HN 0.486 nan 8.360 nan 0.000 0.500 44 G N 1.351 110.204 108.800 0.088 0.000 2.503 44 G HA2 0.377 4.341 3.960 0.008 0.000 0.257 44 G HA3 0.377 4.341 3.960 0.008 0.000 0.257 44 G C -0.038 174.995 174.900 0.223 0.000 1.214 44 G CA 0.141 45.331 45.100 0.151 0.000 0.839 44 G HN 0.091 nan 8.290 nan 0.000 0.559 45 T N -1.076 113.629 114.554 0.252 0.000 2.853 45 T HA 0.604 4.959 4.350 0.008 0.000 0.311 45 T C -0.735 173.850 174.700 -0.192 0.000 1.307 45 T CA -0.986 61.203 62.100 0.149 0.000 1.019 45 T CB 2.018 70.915 68.868 0.048 0.000 1.264 45 T HN 0.552 nan 8.240 nan 0.000 0.497 46 M N 2.463 121.714 119.600 -0.582 0.000 2.190 46 M HA 0.472 4.957 4.480 0.008 0.000 0.312 46 M C -1.367 174.690 176.300 -0.404 0.000 0.990 46 M CA -0.107 54.586 55.300 -1.012 0.000 0.927 46 M CB 1.259 32.727 32.600 -1.887 0.000 1.571 46 M HN 0.953 nan 8.290 nan 0.000 0.427 47 T N 5.513 119.872 114.554 -0.325 0.000 2.823 47 T HA 0.581 4.936 4.350 0.008 0.000 0.279 47 T C -0.534 174.048 174.700 -0.197 0.000 0.998 47 T CA -0.590 61.419 62.100 -0.151 0.000 0.994 47 T CB 1.804 70.594 68.868 -0.130 0.000 0.960 47 T HN 0.690 nan 8.240 nan 0.000 0.448 48 R N 2.255 122.660 120.500 -0.159 0.000 2.534 48 R HA 0.693 5.038 4.340 0.008 0.000 0.301 48 R C -1.832 174.240 176.300 -0.380 0.000 0.961 48 R CA -0.575 55.361 56.100 -0.274 0.000 0.871 48 R CB 1.228 31.456 30.300 -0.121 0.000 1.170 48 R HN 0.446 nan 8.270 nan 0.000 0.446 49 V N 3.620 123.079 119.914 -0.758 0.000 2.407 49 V HA 0.736 4.861 4.120 0.008 0.000 0.291 49 V C -0.427 175.201 176.094 -0.777 0.000 1.018 49 V CA -0.515 61.296 62.300 -0.814 0.000 0.842 49 V CB 1.234 32.283 31.823 -1.288 0.000 0.996 49 V HN 0.962 nan 8.190 nan 0.000 0.426 50 A N 4.149 126.778 122.820 -0.318 0.000 2.485 50 A HA 0.981 5.306 4.320 0.008 0.000 0.292 50 A C -1.302 176.401 177.584 0.199 0.000 1.147 50 A CA -0.795 51.236 52.037 -0.011 0.000 0.750 50 A CB 2.390 21.388 19.000 -0.003 0.000 1.331 50 A HN 1.016 nan 8.150 nan 0.000 0.419 51 V N 0.477 120.566 119.914 0.292 0.000 2.733 51 V HA 0.605 4.729 4.120 0.008 0.000 0.306 51 V C -1.944 174.192 176.094 0.071 0.000 1.084 51 V CA -0.450 61.950 62.300 0.165 0.000 0.905 51 V CB 2.010 33.915 31.823 0.137 0.000 1.010 51 V HN 0.948 nan 8.190 nan 0.000 0.424 52 D N 4.739 125.153 120.400 0.023 0.000 2.458 52 D HA 0.612 5.257 4.640 0.008 0.000 0.258 52 D C 0.754 177.029 176.300 -0.042 0.000 1.134 52 D CA 1.194 55.193 54.000 -0.002 0.000 0.915 52 D CB 0.938 41.739 40.800 0.001 0.000 1.028 52 D HN 1.146 nan 8.370 nan 0.000 0.508 53 G N 4.728 113.491 108.800 -0.062 0.000 2.675 53 G HA2 -0.393 3.572 3.960 0.008 0.000 0.312 53 G HA3 -0.393 3.572 3.960 0.008 0.000 0.312 53 G C 1.019 175.804 174.900 -0.192 0.000 1.186 53 G CA 0.633 45.664 45.100 -0.115 0.000 0.965 53 G HN 0.512 nan 8.290 nan 0.000 0.548 54 K N 0.384 120.632 120.400 -0.253 0.000 2.379 54 K HA 0.388 4.712 4.320 0.008 0.000 0.194 54 K C 0.618 177.131 176.600 -0.146 0.000 1.031 54 K CA 0.062 56.109 56.287 -0.400 0.000 1.037 54 K CB 0.261 32.362 32.500 -0.665 0.000 0.824 54 K HN 0.360 nan 8.250 nan 0.000 0.516 55 L N 2.514 123.691 121.223 -0.077 0.000 2.276 55 L HA 0.276 4.621 4.340 0.008 0.000 0.286 55 L C -0.524 176.353 176.870 0.011 0.000 1.024 55 L CA -1.013 53.821 54.840 -0.011 0.000 0.826 55 L CB 0.800 42.855 42.059 -0.006 0.000 1.211 55 L HN -0.065 nan 8.230 nan 0.000 0.422 56 L N 4.950 126.189 121.223 0.026 0.000 2.416 56 L HA 0.306 4.651 4.340 0.008 0.000 0.272 56 L C -0.236 176.634 176.870 0.001 0.000 1.161 56 L CA 0.394 55.255 54.840 0.034 0.000 0.845 56 L CB 0.778 42.847 42.059 0.016 0.000 1.119 56 L HN 0.414 nan 8.230 nan 0.000 0.464 57 L N 6.474 127.689 121.223 -0.013 0.000 2.343 57 L HA 0.526 4.871 4.340 0.008 0.000 0.278 57 L C -0.588 176.227 176.870 -0.091 0.000 0.996 57 L CA -0.289 54.522 54.840 -0.048 0.000 0.831 57 L CB 1.419 43.459 42.059 -0.031 0.000 1.232 57 L HN 0.437 nan 8.230 nan 0.000 0.413 58 I N 2.150 122.656 120.570 -0.106 0.000 2.378 58 I HA 0.461 4.636 4.170 0.008 0.000 0.291 58 I C -0.189 175.853 176.117 -0.124 0.000 0.992 58 I CA -0.040 61.202 61.300 -0.096 0.000 1.154 58 I CB 1.982 39.967 38.000 -0.026 0.000 1.315 58 I HN 0.562 nan 8.210 nan 0.000 0.448 59 S N 5.291 120.923 115.700 -0.114 0.000 2.570 59 S HA 0.592 5.066 4.470 0.008 0.000 0.286 59 S C -1.009 173.514 174.600 -0.128 0.000 1.099 59 S CA -0.732 57.357 58.200 -0.185 0.000 0.913 59 S CB 2.565 65.678 63.200 -0.145 0.000 1.085 59 S HN 0.615 nan 8.310 nan 0.000 0.480 60 Q N 0.907 120.541 119.800 -0.277 0.000 2.309 60 Q HA 0.482 4.826 4.340 0.008 0.000 0.273 60 Q C -2.213 173.633 176.000 -0.258 0.000 1.040 60 Q CA -0.517 55.223 55.803 -0.105 0.000 0.834 60 Q CB 1.545 30.332 28.738 0.083 0.000 1.345 60 Q HN 0.774 nan 8.270 nan 0.000 0.414 61 Y N 2.586 122.815 120.300 -0.117 0.000 2.364 61 Y HA 0.466 5.023 4.550 0.011 0.000 0.340 61 Y C -2.161 173.790 175.900 0.085 0.000 0.975 61 Y CA -2.361 55.721 58.100 -0.030 0.000 1.089 61 Y CB 1.748 40.198 38.460 -0.018 0.000 1.192 61 Y HN 0.496 nan 8.280 nan 0.000 0.454 62 P HA 0.007 nan 4.420 nan 0.000 0.275 62 P C -0.752 176.755 177.300 0.345 0.000 1.228 62 P CA -0.493 62.748 63.100 0.234 0.000 0.786 62 P CB 0.669 32.448 31.700 0.131 0.000 0.927 63 Q N 1.717 121.702 119.800 0.308 0.000 2.395 63 Q HA 0.187 4.531 4.340 0.008 0.000 0.271 63 Q C -1.121 174.871 176.000 -0.013 0.000 1.026 63 Q CA -0.135 55.716 55.803 0.080 0.000 0.900 63 Q CB 0.211 28.952 28.738 0.005 0.000 1.266 63 Q HN 0.257 nan 8.270 nan 0.000 0.430 64 L N 4.853 125.996 121.223 -0.133 0.000 2.318 64 L HA 0.575 4.919 4.340 0.008 0.000 0.277 64 L C -0.117 176.694 176.870 -0.099 0.000 1.008 64 L CA 1.210 56.008 54.840 -0.071 0.000 0.846 64 L CB 0.753 42.784 42.059 -0.048 0.000 1.220 64 L HN 0.869 nan 8.230 nan 0.000 0.423 65 G N 4.798 113.562 108.800 -0.060 0.000 2.877 65 G HA2 -0.201 3.764 3.960 0.008 0.000 0.279 65 G HA3 -0.201 3.764 3.960 0.008 0.000 0.279 65 G C -2.777 172.081 174.900 -0.070 0.000 1.431 65 G CA -0.751 44.315 45.100 -0.055 0.000 0.883 65 G HN 0.551 nan 8.290 nan 0.000 0.547 66 P HA 0.193 nan 4.420 nan 0.000 0.269 66 P C 0.524 177.784 177.300 -0.066 0.000 1.217 66 P CA -0.185 62.888 63.100 -0.046 0.000 0.783 66 P CB 0.347 32.029 31.700 -0.030 0.000 0.898 67 R N 2.317 122.786 120.500 -0.053 0.000 2.537 67 R HA -0.033 4.311 4.340 0.008 0.000 0.281 67 R C -0.009 176.262 176.300 -0.048 0.000 0.988 67 R CA 0.447 56.515 56.100 -0.054 0.000 1.077 67 R CB 0.071 30.359 30.300 -0.020 0.000 0.932 67 R HN 0.367 nan 8.270 nan 0.000 0.409 68 K N 3.436 123.801 120.400 -0.057 0.000 2.368 68 K HA 0.040 4.365 4.320 0.008 0.000 0.282 68 K C 0.888 177.476 176.600 -0.022 0.000 1.035 68 K CA -0.018 56.244 56.287 -0.041 0.000 0.973 68 K CB 1.305 33.779 32.500 -0.044 0.000 0.957 68 K HN 0.604 nan 8.250 nan 0.000 0.474 69 V N -1.547 118.357 119.914 -0.017 0.000 3.572 69 V HA 0.107 4.232 4.120 0.008 0.000 0.260 69 V C 0.239 176.329 176.094 -0.007 0.000 1.324 69 V CA 0.083 62.378 62.300 -0.009 0.000 1.068 69 V CB 0.531 32.350 31.823 -0.007 0.000 0.837 69 V HN 0.573 nan 8.190 nan 0.000 0.450 70 D N 3.004 123.398 120.400 -0.009 0.000 2.373 70 D HA 0.366 5.011 4.640 0.008 0.000 0.227 70 D C -1.342 174.955 176.300 -0.006 0.000 1.091 70 D CA -2.331 51.665 54.000 -0.007 0.000 0.840 70 D CB 2.044 42.840 40.800 -0.007 0.000 1.060 70 D HN 0.197 nan 8.370 nan 0.000 0.502 71 P HA -0.124 nan 4.420 nan 0.000 0.231 71 P C 0.774 178.073 177.300 -0.001 0.000 1.158 71 P CA 0.440 63.539 63.100 -0.002 0.000 0.763 71 P CB 0.438 32.138 31.700 -0.000 0.000 0.805 72 N N 0.334 119.033 118.700 -0.002 0.000 2.415 72 N HA -0.061 4.683 4.740 0.008 0.000 0.176 72 N C 0.193 175.701 175.510 -0.003 0.000 1.042 72 N CA 0.168 53.217 53.050 -0.002 0.000 0.902 72 N CB -0.376 38.110 38.487 -0.002 0.000 0.986 72 N HN -0.018 nan 8.380 nan 0.000 0.447 73 D N 1.082 121.479 120.400 -0.005 0.000 2.434 73 D HA -0.023 4.621 4.640 0.008 0.000 0.252 73 D C 0.863 177.159 176.300 -0.006 0.000 1.185 73 D CA 0.101 54.097 54.000 -0.008 0.000 0.886 73 D CB 0.681 41.473 40.800 -0.014 0.000 1.148 73 D HN 0.195 nan 8.370 nan 0.000 0.483 74 L N 2.556 123.776 121.223 -0.004 0.000 2.728 74 L HA 0.078 4.422 4.340 0.008 0.000 0.238 74 L C 0.963 177.832 176.870 -0.002 0.000 1.143 74 L CA -0.251 54.589 54.840 -0.001 0.000 0.937 74 L CB -0.066 41.995 42.059 0.002 0.000 1.225 74 L HN 0.285 nan 8.230 nan 0.000 0.507 75 S N 0.792 116.487 115.700 -0.008 0.000 2.585 75 S HA 0.332 4.807 4.470 0.008 0.000 0.273 75 S C -2.292 172.299 174.600 -0.016 0.000 1.339 75 S CA -1.121 57.073 58.200 -0.010 0.000 1.028 75 S CB 0.341 63.531 63.200 -0.017 0.000 0.906 75 S HN -0.014 nan 8.310 nan 0.000 0.528 76 P HA 0.200 nan 4.420 nan 0.000 0.279 76 P C -0.046 177.211 177.300 -0.071 0.000 1.239 76 P CA -0.253 62.842 63.100 -0.009 0.000 0.789 76 P CB 1.080 32.794 31.700 0.022 0.000 0.933 77 Q N 1.833 121.559 119.800 -0.123 0.000 2.297 77 Q HA 0.059 4.403 4.340 0.008 0.000 0.204 77 Q C -0.436 175.127 176.000 -0.729 0.000 0.962 77 Q CA 1.485 57.049 55.803 -0.398 0.000 0.879 77 Q CB -0.275 28.194 28.738 -0.448 0.000 0.947 77 Q HN 0.442 nan 8.270 nan 0.000 0.462 78 F N -0.695 119.254 119.950 -0.002 0.000 2.598 78 F HA 0.340 4.871 4.527 0.005 0.000 0.327 78 F C -0.394 175.437 175.800 0.053 0.000 1.057 78 F CA -1.500 56.510 58.000 0.017 0.000 0.957 78 F CB 1.188 40.168 39.000 -0.034 0.000 1.278 78 F HN -0.272 nan 8.300 nan 0.000 0.484 79 D N 1.006 121.585 120.400 0.298 0.000 2.485 79 D HA 0.409 5.053 4.640 0.008 0.000 0.221 79 D C 0.739 177.222 176.300 0.305 0.000 1.112 79 D CA -0.062 54.069 54.000 0.218 0.000 0.911 79 D CB 1.289 42.169 40.800 0.134 0.000 1.019 79 D HN 0.604 nan 8.370 nan 0.000 0.516 80 A N 3.393 126.424 122.820 0.352 0.000 2.070 80 A HA -0.150 4.175 4.320 0.008 0.000 0.220 80 A C 1.522 179.191 177.584 0.141 0.000 1.159 80 A CA 1.039 53.325 52.037 0.415 0.000 0.656 80 A CB 0.011 19.221 19.000 0.351 0.000 0.800 80 A HN 0.488 nan 8.150 nan 0.000 0.453 81 D N -0.897 119.562 120.400 0.097 0.000 2.349 81 D HA 0.014 4.659 4.640 0.008 0.000 0.224 81 D C 0.931 177.236 176.300 0.007 0.000 1.029 81 D CA 0.492 54.516 54.000 0.039 0.000 0.879 81 D CB 0.016 40.838 40.800 0.037 0.000 0.906 81 D HN 0.417 nan 8.370 nan 0.000 0.528 82 R N 0.913 121.416 120.500 0.004 0.000 2.690 82 R HA 0.147 4.491 4.340 0.008 0.000 0.419 82 R C 0.285 176.524 176.300 -0.102 0.000 1.090 82 R CA -0.333 55.750 56.100 -0.028 0.000 1.064 82 R CB 0.924 31.227 30.300 0.006 0.000 1.391 82 R HN 0.133 nan 8.270 nan 0.000 0.586 83 R N 0.017 120.400 120.500 -0.195 0.000 2.577 83 R HA 0.362 4.707 4.340 0.008 0.000 0.269 83 R C -0.370 175.704 176.300 -0.376 0.000 1.084 83 R CA -0.320 55.534 56.100 -0.410 0.000 1.163 83 R CB 0.750 30.582 30.300 -0.781 0.000 1.100 83 R HN -0.081 nan 8.270 nan 0.000 0.547 84 I N 0.600 120.876 120.570 -0.489 0.000 2.412 84 I HA 0.217 4.392 4.170 0.008 0.000 0.296 84 I C -0.337 175.478 176.117 -0.503 0.000 0.987 84 I CA -0.439 60.535 61.300 -0.543 0.000 1.180 84 I CB 2.091 39.572 38.000 -0.864 0.000 1.340 84 I HN 0.657 nan 8.210 nan 0.000 0.455 85 S N 5.712 121.166 115.700 -0.411 0.000 2.750 85 S HA 0.581 5.055 4.470 0.008 0.000 0.276 85 S C -0.942 173.506 174.600 -0.253 0.000 1.165 85 S CA -0.597 57.419 58.200 -0.306 0.000 1.047 85 S CB 0.900 63.965 63.200 -0.224 0.000 1.056 85 S HN 0.421 nan 8.310 nan 0.000 0.481 86 V N 2.813 122.576 119.914 -0.251 0.000 2.815 86 V HA 0.780 4.905 4.120 0.008 0.000 0.314 86 V C -0.364 175.662 176.094 -0.114 0.000 1.064 86 V CA -1.110 61.064 62.300 -0.210 0.000 0.952 86 V CB 1.814 33.343 31.823 -0.490 0.000 1.020 86 V HN 0.850 nan 8.190 nan 0.000 0.439 87 R N 3.009 123.522 120.500 0.021 0.000 2.480 87 R HA 0.725 5.070 4.340 0.008 0.000 0.306 87 R C -1.348 175.025 176.300 0.122 0.000 0.958 87 R CA -0.708 55.421 56.100 0.048 0.000 0.861 87 R CB 1.610 31.946 30.300 0.060 0.000 1.171 87 R HN 0.927 nan 8.270 nan 0.000 0.445 88 L N 3.165 124.431 121.223 0.070 0.000 2.376 88 L HA 0.612 4.957 4.340 0.008 0.000 0.267 88 L C 0.497 177.436 176.870 0.114 0.000 1.035 88 L CA -1.236 53.675 54.840 0.119 0.000 0.800 88 L CB 1.317 43.410 42.059 0.057 0.000 1.290 88 L HN 0.566 nan 8.230 nan 0.000 0.462 89 R N -1.078 119.506 120.500 0.139 0.000 2.596 89 R HA 0.204 4.549 4.340 0.008 0.000 0.267 89 R C 1.061 177.457 176.300 0.160 0.000 1.026 89 R CA -0.576 55.605 56.100 0.134 0.000 1.087 89 R CB 0.962 31.346 30.300 0.140 0.000 1.132 89 R HN 0.578 nan 8.270 nan 0.000 0.531 90 H N 0.183 119.269 119.070 0.027 0.000 2.353 90 H HA -0.155 4.406 4.556 0.008 0.000 0.298 90 H C 1.726 177.057 175.328 0.006 0.000 1.103 90 H CA 1.601 57.647 56.048 -0.004 0.000 1.293 90 H CB 0.493 30.251 29.762 -0.006 0.000 1.372 90 H HN 0.271 nan 8.280 nan 0.000 0.501 91 V N 1.010 120.966 119.914 0.070 0.000 2.626 91 V HA -0.176 3.948 4.120 0.008 0.000 0.252 91 V C 1.355 177.491 176.094 0.071 0.000 1.067 91 V CA 2.018 64.313 62.300 -0.008 0.000 1.081 91 V CB -0.245 31.620 31.823 0.070 0.000 0.686 91 V HN 0.498 nan 8.190 nan 0.000 0.468 92 D N -0.197 120.294 120.400 0.151 0.000 2.144 92 D HA -0.137 4.508 4.640 0.008 0.000 0.200 92 D C 1.949 178.274 176.300 0.041 0.000 0.978 92 D CA 1.372 55.482 54.000 0.184 0.000 0.833 92 D CB -0.148 40.792 40.800 0.233 0.000 0.961 92 D HN 0.466 nan 8.370 nan 0.000 0.470 93 L N 1.293 122.525 121.223 0.015 0.000 2.012 93 L HA -0.107 4.238 4.340 0.008 0.000 0.210 93 L C 2.157 178.967 176.870 -0.100 0.000 1.073 93 L CA 1.887 56.701 54.840 -0.043 0.000 0.748 93 L CB -0.779 41.286 42.059 0.010 0.000 0.891 93 L HN -0.042 nan 8.230 nan 0.000 0.431 94 A N -1.507 121.227 122.820 -0.144 0.000 1.902 94 A HA -0.242 4.083 4.320 0.008 0.000 0.217 94 A C 2.176 179.615 177.584 -0.242 0.000 1.181 94 A CA 1.829 53.739 52.037 -0.211 0.000 0.623 94 A CB -1.124 17.699 19.000 -0.295 0.000 0.818 94 A HN 0.564 nan 8.150 nan 0.000 0.443 95 Y N 0.244 120.400 120.300 -0.241 0.000 2.224 95 Y HA -0.128 4.427 4.550 0.007 0.000 0.289 95 Y C 2.234 178.030 175.900 -0.172 0.000 1.146 95 Y CA 1.408 59.314 58.100 -0.323 0.000 1.182 95 Y CB -0.281 37.624 38.460 -0.926 0.000 0.983 95 Y HN 0.187 nan 8.280 nan 0.000 0.524 96 L N -1.546 119.651 121.223 -0.043 0.000 2.083 96 L HA -0.200 4.145 4.340 0.008 0.000 0.209 96 L C 2.211 179.062 176.870 -0.032 0.000 1.083 96 L CA 0.917 55.673 54.840 -0.140 0.000 0.752 96 L CB -0.919 40.832 42.059 -0.514 0.000 0.899 96 L HN 0.089 nan 8.230 nan 0.000 0.433 97 V N 0.443 120.315 119.914 -0.069 0.000 2.358 97 V HA -0.180 3.944 4.120 0.008 0.000 0.246 97 V C 2.679 178.783 176.094 0.017 0.000 1.047 97 V CA 1.920 64.195 62.300 -0.042 0.000 1.035 97 V CB -1.144 30.637 31.823 -0.071 0.000 0.658 97 V HN 0.559 nan 8.190 nan 0.000 0.452 98 G N -0.337 108.466 108.800 0.005 0.000 2.442 98 G HA2 -0.208 3.756 3.960 0.008 0.000 0.219 98 G HA3 -0.208 3.756 3.960 0.008 0.000 0.219 98 G C 1.654 176.635 174.900 0.136 0.000 1.141 98 G CA 1.247 46.371 45.100 0.039 0.000 0.763 98 G HN 0.396 nan 8.290 nan 0.000 0.554 99 V N 0.262 120.311 119.914 0.226 0.000 2.358 99 V HA -0.175 3.950 4.120 0.008 0.000 0.246 99 V C 3.014 179.309 176.094 0.335 0.000 1.047 99 V CA 1.644 64.133 62.300 0.316 0.000 1.035 99 V CB -0.467 31.666 31.823 0.517 0.000 0.658 99 V HN 0.499 nan 8.190 nan 0.000 0.452 100 C N -0.193 119.290 119.300 0.304 0.000 2.425 100 C HA -0.148 4.316 4.460 0.008 0.000 0.277 100 C C 2.536 177.662 174.990 0.227 0.000 1.280 100 C CA 0.954 60.157 59.018 0.308 0.000 1.744 100 C CB -0.994 26.801 27.740 0.092 0.000 1.989 100 C HN 0.506 nan 8.230 nan 0.000 0.491 101 K N 0.212 120.695 120.400 0.138 0.000 2.487 101 K HA 0.019 4.343 4.320 0.008 0.000 0.192 101 K C 0.338 176.990 176.600 0.087 0.000 1.027 101 K CA 0.305 56.645 56.287 0.088 0.000 1.054 101 K CB -0.055 32.472 32.500 0.046 0.000 0.824 101 K HN 0.520 nan 8.250 nan 0.000 0.510 102 E N -0.529 119.742 120.200 0.118 0.000 2.694 102 E HA -0.269 4.086 4.350 0.008 0.000 0.272 102 E C 0.377 177.025 176.600 0.079 0.000 1.040 102 E CA 0.240 56.699 56.400 0.098 0.000 0.809 102 E CB -1.040 28.704 29.700 0.072 0.000 1.389 102 E HN 0.315 nan 8.360 nan 0.000 0.413 103 R N 0.066 120.615 120.500 0.081 0.000 2.246 103 R HA 0.084 4.428 4.340 0.008 0.000 0.199 103 R C 0.805 177.158 176.300 0.089 0.000 0.984 103 R CA 1.206 57.344 56.100 0.065 0.000 1.015 103 R CB 0.701 31.025 30.300 0.040 0.000 0.930 103 R HN 0.161 nan 8.270 nan 0.000 0.475 104 V N -2.636 117.352 119.914 0.123 0.000 2.888 104 V HA 0.344 4.468 4.120 0.008 0.000 0.309 104 V C -2.395 173.787 176.094 0.145 0.000 1.114 104 V CA -1.774 60.614 62.300 0.146 0.000 0.940 104 V CB 2.555 34.506 31.823 0.213 0.000 1.021 104 V HN -0.139 nan 8.190 nan 0.000 0.426 105 P HA 0.132 nan 4.420 nan 0.000 0.230 105 P C 0.274 177.643 177.300 0.114 0.000 1.168 105 P CA 0.524 63.685 63.100 0.101 0.000 0.793 105 P CB 0.807 32.549 31.700 0.070 0.000 0.851 106 R N -0.748 119.835 120.500 0.138 0.000 2.629 106 R HA 0.393 4.737 4.340 0.008 0.000 0.266 106 R C -1.928 174.488 176.300 0.194 0.000 1.051 106 R CA -0.602 55.584 56.100 0.143 0.000 0.895 106 R CB 1.233 31.581 30.300 0.079 0.000 1.246 106 R HN -0.100 nan 8.270 nan 0.000 0.459 107 H N 2.757 121.887 119.070 0.100 0.000 2.658 107 H HA 0.414 4.974 4.556 0.008 0.000 0.337 107 H C -1.357 173.962 175.328 -0.015 0.000 1.009 107 H CA -0.639 55.408 56.048 -0.002 0.000 1.231 107 H CB 1.120 30.912 29.762 0.050 0.000 1.508 107 H HN 0.564 nan 8.280 nan 0.000 0.517 108 R N 5.124 125.356 120.500 -0.448 0.000 2.346 108 R HA 0.508 4.852 4.340 0.008 0.000 0.311 108 R C -1.119 174.851 176.300 -0.550 0.000 0.983 108 R CA -0.644 55.230 56.100 -0.376 0.000 0.880 108 R CB 0.696 30.884 30.300 -0.187 0.000 1.100 108 R HN 0.691 nan 8.270 nan 0.000 0.453 109 M N 3.489 122.905 119.600 -0.307 0.000 2.190 109 M HA 0.332 4.817 4.480 0.008 0.000 0.312 109 M C -1.160 175.153 176.300 0.020 0.000 0.990 109 M CA -0.320 54.900 55.300 -0.133 0.000 0.927 109 M CB 2.444 35.072 32.600 0.046 0.000 1.571 109 M HN 0.516 nan 8.290 nan 0.000 0.427 110 E N 2.188 122.354 120.200 -0.057 0.000 2.224 110 E HA 0.606 4.960 4.350 0.008 0.000 0.265 110 E C -0.744 175.728 176.600 -0.214 0.000 0.878 110 E CA -0.624 55.713 56.400 -0.105 0.000 0.759 110 E CB 2.384 32.039 29.700 -0.076 0.000 1.164 110 E HN 0.715 nan 8.360 nan 0.000 0.414 111 T N -1.498 112.818 114.554 -0.397 0.000 2.696 111 T HA 0.255 4.610 4.350 0.008 0.000 0.291 111 T C 0.827 175.345 174.700 -0.303 0.000 1.095 111 T CA -0.932 60.927 62.100 -0.402 0.000 1.026 111 T CB 1.558 70.032 68.868 -0.657 0.000 1.390 111 T HN 0.401 nan 8.240 nan 0.000 0.513 112 K N -0.017 120.255 120.400 -0.213 0.000 2.211 112 K HA 0.020 4.345 4.320 0.008 0.000 0.203 112 K C 1.940 178.485 176.600 -0.092 0.000 1.050 112 K CA 1.389 57.606 56.287 -0.117 0.000 0.945 112 K CB -0.700 31.756 32.500 -0.073 0.000 0.732 112 K HN 0.640 nan 8.250 nan 0.000 0.451 113 A N 0.143 122.860 122.820 -0.172 0.000 2.081 113 A HA 0.095 4.420 4.320 0.008 0.000 0.214 113 A C 0.361 177.934 177.584 -0.017 0.000 1.158 113 A CA 0.476 52.497 52.037 -0.027 0.000 0.724 113 A CB -0.100 18.909 19.000 0.015 0.000 0.826 113 A HN 0.550 nan 8.150 nan 0.000 0.463 114 Y N -4.963 115.321 120.300 -0.027 0.000 2.713 114 Y HA 0.643 5.198 4.550 0.009 0.000 0.335 114 Y C -0.945 174.941 175.900 -0.024 0.000 1.222 114 Y CA -1.087 56.989 58.100 -0.040 0.000 1.061 114 Y CB 0.573 38.985 38.460 -0.080 0.000 1.314 114 Y HN -0.253 nan 8.280 nan 0.000 0.453 115 T N 3.306 118.022 114.554 0.270 0.000 2.965 115 T HA 0.643 4.998 4.350 0.008 0.000 0.306 115 T C -1.202 173.594 174.700 0.160 0.000 0.991 115 T CA -0.481 61.718 62.100 0.166 0.000 1.001 115 T CB 0.542 69.448 68.868 0.062 0.000 0.984 115 T HN 0.611 nan 8.240 nan 0.000 0.446 116 L N 2.736 124.039 121.223 0.134 0.000 2.422 116 L HA 0.618 4.962 4.340 0.008 0.000 0.264 116 L C -0.991 175.806 176.870 -0.121 0.000 0.984 116 L CA -1.072 53.764 54.840 -0.007 0.000 0.819 116 L CB 2.413 44.460 42.059 -0.020 0.000 1.330 116 L HN 0.443 nan 8.230 nan 0.000 0.410 117 D N 1.557 121.779 120.400 -0.296 0.000 2.248 117 D HA 0.463 5.107 4.640 0.008 0.000 0.246 117 D C -1.333 174.855 176.300 -0.187 0.000 1.027 117 D CA 0.060 53.880 54.000 -0.299 0.000 0.853 117 D CB 2.431 42.950 40.800 -0.468 0.000 1.243 117 D HN 0.177 nan 8.370 nan 0.000 0.462 118 F N 2.011 121.888 119.950 -0.122 0.000 2.493 118 F HA 0.355 4.886 4.527 0.007 0.000 0.329 118 F C -0.511 175.356 175.800 0.112 0.000 1.126 118 F CA -0.514 57.498 58.000 0.020 0.000 0.937 118 F CB 1.097 40.150 39.000 0.089 0.000 1.146 118 F HN 0.290 nan 8.300 nan 0.000 0.442 119 E N 4.246 124.235 120.200 -0.352 0.000 2.429 119 E HA 0.316 4.670 4.350 0.008 0.000 0.276 119 E C -1.909 174.556 176.600 -0.225 0.000 0.953 119 E CA -1.408 54.888 56.400 -0.173 0.000 0.787 119 E CB 2.365 32.066 29.700 0.002 0.000 1.307 119 E HN 0.536 nan 8.360 nan 0.000 0.458 120 K N 1.220 121.562 120.400 -0.097 0.000 2.201 120 K HA 0.298 4.623 4.320 0.008 0.000 0.278 120 K C -0.559 175.925 176.600 -0.194 0.000 1.027 120 K CA -0.258 55.899 56.287 -0.215 0.000 0.909 120 K CB 1.191 33.627 32.500 -0.107 0.000 1.062 120 K HN 0.658 nan 8.250 nan 0.000 0.465 121 S N 2.484 118.023 115.700 -0.268 0.000 2.766 121 S HA 0.502 4.976 4.470 0.008 0.000 0.307 121 S C 1.004 175.499 174.600 -0.175 0.000 1.121 121 S CA -0.393 57.710 58.200 -0.162 0.000 0.980 121 S CB 1.459 64.583 63.200 -0.127 0.000 1.159 121 S HN 0.625 nan 8.310 nan 0.000 0.546 122 A N 0.130 122.880 122.820 -0.116 0.000 1.969 122 A HA -0.018 4.307 4.320 0.008 0.000 0.218 122 A C 2.071 179.594 177.584 -0.101 0.000 1.169 122 A CA 1.054 53.034 52.037 -0.095 0.000 0.635 122 A CB -0.715 18.247 19.000 -0.065 0.000 0.810 122 A HN 0.719 nan 8.150 nan 0.000 0.445 123 Q N -1.372 118.365 119.800 -0.105 0.000 2.402 123 Q HA 0.275 4.620 4.340 0.008 0.000 0.206 123 Q C 1.094 177.039 176.000 -0.091 0.000 0.919 123 Q CA 0.943 56.698 55.803 -0.080 0.000 0.923 123 Q CB 0.763 29.465 28.738 -0.061 0.000 1.048 123 Q HN 0.689 nan 8.270 nan 0.000 0.515 124 G N -0.900 107.789 108.800 -0.185 0.000 2.563 124 G HA2 0.151 4.115 3.960 0.008 0.000 0.068 124 G HA3 0.151 4.115 3.960 0.008 0.000 0.068 124 G C -1.639 172.925 174.900 -0.561 0.000 1.001 124 G CA -0.686 44.267 45.100 -0.246 0.000 1.188 124 G HN 0.060 nan 8.290 nan 0.000 0.512 125 Y N 0.163 120.524 120.300 0.101 0.000 2.545 125 Y HA 0.768 5.322 4.550 0.007 0.000 0.348 125 Y C -0.303 175.677 175.900 0.133 0.000 1.002 125 Y CA -0.724 57.380 58.100 0.005 0.000 1.039 125 Y CB 2.386 40.841 38.460 -0.008 0.000 1.271 125 Y HN 0.689 nan 8.280 nan 0.000 0.467 126 H N 2.531 121.613 119.070 0.021 0.000 2.689 126 H HA 0.575 5.135 4.556 0.007 0.000 0.346 126 H C -2.008 173.414 175.328 0.157 0.000 1.037 126 H CA -1.018 55.080 56.048 0.083 0.000 1.234 126 H CB 1.646 31.426 29.762 0.030 0.000 1.572 126 H HN 0.628 nan 8.280 nan 0.000 0.524 127 L N 6.186 127.588 121.223 0.297 0.000 2.333 127 L HA 0.399 4.743 4.340 0.008 0.000 0.280 127 L C -1.447 175.354 176.870 -0.115 0.000 1.004 127 L CA -0.137 54.801 54.840 0.163 0.000 0.820 127 L CB 0.936 43.211 42.059 0.360 0.000 1.247 127 L HN 0.900 nan 8.230 nan 0.000 0.416 128 H N 2.505 121.439 119.070 -0.227 0.000 3.068 128 H HA 0.934 5.495 4.556 0.007 0.000 0.342 128 H C -0.449 174.846 175.328 -0.056 0.000 1.284 128 H CA -0.488 55.415 56.048 -0.241 0.000 1.181 128 H CB 1.277 30.750 29.762 -0.481 0.000 1.898 128 H HN 0.870 nan 8.280 nan 0.000 0.540 129 G N 0.741 109.617 108.800 0.127 0.000 2.441 129 G HA2 0.219 4.183 3.960 0.008 0.000 0.222 129 G HA3 0.219 4.183 3.960 0.008 0.000 0.222 129 G C -1.700 173.315 174.900 0.192 0.000 1.254 129 G CA -1.132 44.043 45.100 0.125 0.000 0.959 129 G HN 0.616 nan 8.290 nan 0.000 0.474 130 K N 0.279 120.774 120.400 0.158 0.000 2.206 130 K HA 0.697 5.022 4.320 0.008 0.000 0.264 130 K C -0.311 176.372 176.600 0.138 0.000 0.967 130 K CA -0.601 55.773 56.287 0.145 0.000 0.844 130 K CB 2.289 34.852 32.500 0.106 0.000 1.099 130 K HN 1.020 nan 8.250 nan 0.000 0.441 131 V N -0.950 119.012 119.914 0.080 0.000 3.202 131 V HA 0.585 4.710 4.120 0.008 0.000 0.306 131 V C -1.379 174.683 176.094 -0.054 0.000 1.283 131 V CA -1.112 61.159 62.300 -0.049 0.000 1.065 131 V CB 1.678 33.353 31.823 -0.247 0.000 1.079 131 V HN 1.001 nan 8.190 nan 0.000 0.448 132 H N -0.904 118.123 119.070 -0.072 0.000 2.797 132 H HA 0.837 5.398 4.556 0.008 0.000 0.372 132 H C -0.319 174.925 175.328 -0.140 0.000 1.168 132 H CA -0.949 55.050 56.048 -0.082 0.000 1.163 132 H CB 1.264 30.997 29.762 -0.048 0.000 1.778 132 H HN 0.762 nan 8.280 nan 0.000 0.551 133 R N 0.426 120.953 120.500 0.045 0.000 2.580 133 R HA 0.369 4.713 4.340 0.008 0.000 0.267 133 R C -0.092 176.242 176.300 0.056 0.000 1.125 133 R CA -0.630 55.444 56.100 -0.044 0.000 1.188 133 R CB 0.885 31.146 30.300 -0.065 0.000 1.155 133 R HN 0.610 nan 8.270 nan 0.000 0.586 134 V N -0.604 119.290 119.914 -0.032 0.000 2.763 134 V HA 0.193 4.318 4.120 0.008 0.000 0.306 134 V C 0.748 176.843 176.094 0.003 0.000 1.059 134 V CA -0.158 62.139 62.300 -0.006 0.000 1.138 134 V CB 0.273 32.066 31.823 -0.050 0.000 0.940 134 V HN 0.991 nan 8.190 nan 0.000 0.489 135 A N 1.996 124.816 122.820 0.001 0.000 2.466 135 A HA -0.020 4.305 4.320 0.008 0.000 0.295 135 A C 0.524 178.084 177.584 -0.041 0.000 1.465 135 A CA 1.173 53.195 52.037 -0.026 0.000 0.744 135 A CB -1.737 17.252 19.000 -0.019 0.000 1.098 135 A HN 2.289 nan 8.150 nan 0.000 0.402 136 S N -1.274 114.384 115.700 -0.071 0.000 2.542 136 S HA 0.577 5.051 4.470 0.008 0.000 0.276 136 S C 0.171 174.644 174.600 -0.212 0.000 1.148 136 S CA -0.284 57.865 58.200 -0.085 0.000 0.886 136 S CB 1.171 64.356 63.200 -0.026 0.000 1.109 136 S HN 0.423 nan 8.310 nan 0.000 0.458 137 Q N 1.571 121.260 119.800 -0.186 0.000 2.247 137 Q HA 0.166 4.511 4.340 0.008 0.000 0.211 137 Q C 0.430 176.368 176.000 -0.103 0.000 0.861 137 Q CA -0.020 55.640 55.803 -0.239 0.000 0.949 137 Q CB 0.355 28.992 28.738 -0.169 0.000 1.115 137 Q HN 0.609 nan 8.270 nan 0.000 0.507 138 R N 1.660 122.131 120.500 -0.047 0.000 2.357 138 R HA 0.102 4.446 4.340 0.008 0.000 0.330 138 R C -0.224 176.101 176.300 0.040 0.000 1.102 138 R CA -0.075 56.023 56.100 -0.002 0.000 0.974 138 R CB 0.217 30.515 30.300 -0.003 0.000 1.002 138 R HN -0.100 nan 8.270 nan 0.000 0.463 139 M N 3.783 123.415 119.600 0.054 0.000 2.248 139 M HA 0.075 4.559 4.480 0.008 0.000 0.337 139 M C 0.291 176.631 176.300 0.066 0.000 1.121 139 M CA 0.646 55.995 55.300 0.082 0.000 1.155 139 M CB 0.747 33.394 32.600 0.078 0.000 1.514 139 M HN 0.636 nan 8.290 nan 0.000 0.452 140 E N 0.448 120.692 120.200 0.073 0.000 2.393 140 E HA 0.471 4.826 4.350 0.008 0.000 0.273 140 E C -1.587 175.085 176.600 0.120 0.000 0.918 140 E CA -0.988 55.459 56.400 0.080 0.000 0.773 140 E CB 1.580 31.320 29.700 0.066 0.000 1.275 140 E HN 0.430 nan 8.360 nan 0.000 0.451 141 D N 1.188 121.666 120.400 0.129 0.000 2.351 141 D HA 0.193 4.838 4.640 0.008 0.000 0.251 141 D C -1.239 175.214 176.300 0.255 0.000 1.137 141 D CA 0.287 54.385 54.000 0.163 0.000 0.879 141 D CB 0.645 41.513 40.800 0.114 0.000 1.181 141 D HN 0.379 nan 8.370 nan 0.000 0.448 142 W N 1.552 122.878 121.300 0.043 0.000 3.032 142 W HA 0.412 5.075 4.660 0.006 0.000 0.335 142 W C -1.258 175.309 176.519 0.081 0.000 1.154 142 W CA -0.760 56.607 57.345 0.037 0.000 1.204 142 W CB 1.655 31.118 29.460 0.006 0.000 1.416 142 W HN 0.144 nan 8.180 nan 0.000 0.521 143 S N 4.515 119.893 115.700 -0.536 0.000 2.566 143 S HA 0.748 5.222 4.470 0.008 0.000 0.273 143 S C -2.408 171.753 174.600 -0.731 0.000 1.157 143 S CA -0.603 57.328 58.200 -0.448 0.000 0.938 143 S CB 1.200 64.383 63.200 -0.028 0.000 1.087 143 S HN 0.902 nan 8.310 nan 0.000 0.474 144 V N 4.830 124.358 119.914 -0.643 0.000 2.888 144 V HA 0.721 4.846 4.120 0.008 0.000 0.309 144 V C -1.523 174.362 176.094 -0.349 0.000 1.114 144 V CA -0.555 61.395 62.300 -0.583 0.000 0.940 144 V CB 2.063 33.444 31.823 -0.737 0.000 1.021 144 V HN 0.987 nan 8.190 nan 0.000 0.426 145 K N 4.876 125.004 120.400 -0.454 0.000 2.328 145 K HA 0.646 4.971 4.320 0.008 0.000 0.246 145 K C -1.849 174.470 176.600 -0.469 0.000 0.955 145 K CA -0.403 55.712 56.287 -0.286 0.000 0.817 145 K CB 2.458 34.806 32.500 -0.252 0.000 1.208 145 K HN 0.555 nan 8.250 nan 0.000 0.432 146 F N 1.583 121.601 119.950 0.113 0.000 2.532 146 F HA 0.274 4.804 4.527 0.005 0.000 0.365 146 F C -0.356 175.557 175.800 0.188 0.000 1.112 146 F CA -0.863 57.253 58.000 0.193 0.000 1.082 146 F CB 1.243 40.438 39.000 0.325 0.000 1.319 146 F HN 0.290 nan 8.300 nan 0.000 0.457 147 D N 2.269 122.815 120.400 0.244 0.000 2.299 147 D HA 0.415 5.059 4.640 0.008 0.000 0.243 147 D C 0.362 176.725 176.300 0.104 0.000 0.982 147 D CA -0.100 53.983 54.000 0.139 0.000 0.924 147 D CB 1.042 41.872 40.800 0.050 0.000 1.238 147 D HN 0.309 nan 8.370 nan 0.000 0.484 148 N N 0.584 119.313 118.700 0.048 0.000 1.188 148 N HA -0.326 4.419 4.740 0.008 0.000 0.128 148 N C 1.301 176.797 175.510 -0.025 0.000 0.759 148 N CA 2.002 55.062 53.050 0.016 0.000 0.905 148 N CB -1.140 37.361 38.487 0.024 0.000 1.156 148 N HN 0.820 nan 8.380 nan 0.000 0.553 149 H N -0.816 118.191 119.070 -0.106 0.000 2.489 149 H HA 0.121 4.682 4.556 0.009 0.000 0.293 149 H C 1.857 177.074 175.328 -0.185 0.000 1.066 149 H CA 1.778 57.712 56.048 -0.190 0.000 1.305 149 H CB -0.524 29.052 29.762 -0.310 0.000 1.386 149 H HN 0.394 nan 8.280 nan 0.000 0.551 150 F N 1.110 120.828 119.950 -0.387 0.000 2.325 150 F HA 0.191 4.721 4.527 0.005 0.000 0.299 150 F C 2.655 178.509 175.800 0.090 0.000 1.090 150 F CA 0.671 58.599 58.000 -0.120 0.000 1.392 150 F CB -0.507 38.468 39.000 -0.041 0.000 1.053 150 F HN 0.431 nan 8.300 nan 0.000 0.521 151 A N -0.132 122.864 122.820 0.292 0.000 1.930 151 A HA -0.082 4.243 4.320 0.008 0.000 0.217 151 A C 2.351 180.110 177.584 0.292 0.000 1.175 151 A CA 1.681 53.958 52.037 0.400 0.000 0.627 151 A CB -1.104 18.090 19.000 0.324 0.000 0.815 151 A HN 0.157 nan 8.150 nan 0.000 0.443 152 V N -0.305 119.716 119.914 0.179 0.000 2.358 152 V HA -0.216 3.909 4.120 0.008 0.000 0.246 152 V C 2.725 178.891 176.094 0.120 0.000 1.047 152 V CA 2.429 64.832 62.300 0.172 0.000 1.035 152 V CB -1.284 30.592 31.823 0.090 0.000 0.658 152 V HN 0.586 nan 8.190 nan 0.000 0.452 153 T N 0.589 115.128 114.554 -0.024 0.000 2.684 153 T HA -0.223 4.132 4.350 0.008 0.000 0.267 153 T C 1.891 176.408 174.700 -0.304 0.000 1.036 153 T CA 2.058 64.026 62.100 -0.220 0.000 1.148 153 T CB -0.357 68.297 68.868 -0.356 0.000 0.863 153 T HN 0.316 nan 8.240 nan 0.000 0.436 154 L N 1.183 122.268 121.223 -0.230 0.000 2.017 154 L HA -0.036 4.308 4.340 0.008 0.000 0.208 154 L C 2.336 179.204 176.870 -0.004 0.000 1.073 154 L CA 1.833 56.596 54.840 -0.128 0.000 0.745 154 L CB -0.638 41.321 42.059 -0.167 0.000 0.894 154 L HN 0.251 nan 8.230 nan 0.000 0.432 155 E N -1.172 119.039 120.200 0.017 0.000 2.070 155 E HA -0.268 4.087 4.350 0.008 0.000 0.197 155 E C 2.152 178.761 176.600 0.014 0.000 1.004 155 E CA 1.654 58.057 56.400 0.005 0.000 0.805 155 E CB -0.333 29.423 29.700 0.094 0.000 0.744 155 E HN 0.642 nan 8.360 nan 0.000 0.451 156 H N -0.929 118.145 119.070 0.005 0.000 2.387 156 H HA -0.137 4.426 4.556 0.011 0.000 0.299 156 H C 2.091 177.426 175.328 0.013 0.000 1.090 156 H CA 1.330 57.381 56.048 0.004 0.000 1.332 156 H CB -0.161 29.602 29.762 0.001 0.000 1.386 156 H HN 0.176 nan 8.280 nan 0.000 0.516 157 F N 1.472 121.455 119.950 0.055 0.000 2.102 157 F HA -0.172 4.357 4.527 0.003 0.000 0.298 157 F C 2.344 178.159 175.800 0.025 0.000 1.105 157 F CA 0.960 59.006 58.000 0.077 0.000 1.239 157 F CB -0.411 38.716 39.000 0.212 0.000 0.991 157 F HN -0.049 nan 8.300 nan 0.000 0.474 158 L N -0.077 121.228 121.223 0.137 0.000 2.046 158 L HA -0.195 4.150 4.340 0.008 0.000 0.208 158 L C 2.356 179.161 176.870 -0.108 0.000 1.077 158 L CA 1.576 56.415 54.840 -0.001 0.000 0.747 158 L CB -0.780 41.251 42.059 -0.047 0.000 0.896 158 L HN 0.177 nan 8.230 nan 0.000 0.432 159 E N -0.369 119.767 120.200 -0.107 0.000 2.106 159 E HA -0.151 4.204 4.350 0.008 0.000 0.192 159 E C 2.357 178.875 176.600 -0.136 0.000 0.984 159 E CA 1.297 57.626 56.400 -0.119 0.000 0.806 159 E CB -0.030 29.586 29.700 -0.140 0.000 0.750 159 E HN 0.357 nan 8.360 nan 0.000 0.458 160 S N 0.868 116.468 115.700 -0.168 0.000 2.356 160 S HA -0.156 4.319 4.470 0.008 0.000 0.223 160 S C 2.152 176.604 174.600 -0.247 0.000 1.032 160 S CA 1.048 59.135 58.200 -0.190 0.000 1.005 160 S CB -0.171 62.899 63.200 -0.216 0.000 0.867 160 S HN 0.379 nan 8.310 nan 0.000 0.449 161 A N 1.220 123.823 122.820 -0.363 0.000 1.902 161 A HA -0.045 4.279 4.320 0.008 0.000 0.217 161 A C 2.121 179.565 177.584 -0.232 0.000 1.181 161 A CA 1.375 53.208 52.037 -0.340 0.000 0.623 161 A CB -0.694 18.081 19.000 -0.376 0.000 0.818 161 A HN 0.421 nan 8.150 nan 0.000 0.443 162 L N 0.035 121.144 121.223 -0.190 0.000 2.056 162 L HA -0.136 4.208 4.340 0.008 0.000 0.207 162 L C 1.562 178.285 176.870 -0.245 0.000 1.078 162 L CA 2.493 57.216 54.840 -0.195 0.000 0.749 162 L CB -0.679 41.310 42.059 -0.116 0.000 0.901 162 L HN 0.306 nan 8.230 nan 0.000 0.433 163 D N -0.317 120.020 120.400 -0.105 0.000 2.144 163 D HA -0.145 4.500 4.640 0.008 0.000 0.199 163 D C 1.927 178.239 176.300 0.020 0.000 0.984 163 D CA 1.098 55.111 54.000 0.022 0.000 0.834 163 D CB -0.017 40.786 40.800 0.005 0.000 0.955 163 D HN 0.423 nan 8.370 nan 0.000 0.465 164 E N 0.086 120.238 120.200 -0.080 0.000 2.481 164 E HA -0.011 4.344 4.350 0.008 0.000 0.195 164 E C 1.810 178.343 176.600 -0.113 0.000 1.047 164 E CA 0.115 56.491 56.400 -0.041 0.000 0.867 164 E CB 0.019 29.676 29.700 -0.071 0.000 0.858 164 E HN 0.276 nan 8.360 nan 0.000 0.513 165 S N -0.282 115.224 115.700 -0.322 0.000 2.515 165 S HA -0.048 4.427 4.470 0.008 0.000 0.231 165 S C 1.532 175.883 174.600 -0.415 0.000 0.987 165 S CA 0.241 58.186 58.200 -0.425 0.000 0.936 165 S CB -0.413 62.491 63.200 -0.494 0.000 0.766 165 S HN 0.085 nan 8.310 nan 0.000 0.528 166 F N 1.822 121.819 119.950 0.078 0.000 2.569 166 F HA 0.411 4.943 4.527 0.008 0.000 0.295 166 F C 2.161 177.899 175.800 -0.103 0.000 1.115 166 F CA -0.022 57.996 58.000 0.030 0.000 1.450 166 F CB -0.643 38.464 39.000 0.178 0.000 1.107 166 F HN 0.402 nan 8.300 nan 0.000 0.563 167 G N -0.940 107.923 108.800 0.106 0.000 2.159 167 G HA2 -0.300 3.665 3.960 0.008 0.000 0.227 167 G HA3 -0.300 3.665 3.960 0.008 0.000 0.227 167 G C 0.931 175.877 174.900 0.077 0.000 0.986 167 G CA 0.083 45.208 45.100 0.043 0.000 0.651 167 G HN 0.279 nan 8.290 nan 0.000 0.523 168 F N 0.526 120.575 119.950 0.166 0.000 2.095 168 F HA -0.017 4.514 4.527 0.007 0.000 0.298 168 F C 2.806 178.713 175.800 0.179 0.000 1.104 168 F CA 2.242 60.341 58.000 0.164 0.000 1.232 168 F CB -0.263 38.754 39.000 0.029 0.000 0.987 168 F HN 0.274 nan 8.300 nan 0.000 0.475 169 R N 0.537 121.211 120.500 0.289 0.000 2.073 169 R HA -0.177 4.168 4.340 0.008 0.000 0.234 169 R C 2.379 178.790 176.300 0.186 0.000 1.134 169 R CA 1.766 57.981 56.100 0.191 0.000 0.952 169 R CB -0.264 30.105 30.300 0.115 0.000 0.850 169 R HN 0.324 nan 8.270 nan 0.000 0.433 170 Q N -0.826 119.068 119.800 0.155 0.000 2.167 170 Q HA -0.211 4.134 4.340 0.008 0.000 0.202 170 Q C 1.799 177.879 176.000 0.133 0.000 0.970 170 Q CA 1.768 57.640 55.803 0.115 0.000 0.855 170 Q CB -0.710 28.075 28.738 0.078 0.000 0.911 170 Q HN 0.570 nan 8.270 nan 0.000 0.438 171 H N 0.094 119.232 119.070 0.113 0.000 2.326 171 H HA -0.075 4.486 4.556 0.007 0.000 0.301 171 H C 1.312 176.713 175.328 0.122 0.000 1.081 171 H CA 1.621 57.724 56.048 0.092 0.000 1.334 171 H CB -0.273 29.535 29.762 0.078 0.000 1.385 171 H HN 0.250 nan 8.280 nan 0.000 0.504 172 Y N 0.155 120.516 120.300 0.102 0.000 2.509 172 Y HA 0.136 4.691 4.550 0.008 0.000 0.293 172 Y C 1.639 177.540 175.900 0.002 0.000 1.133 172 Y CA -0.097 58.038 58.100 0.059 0.000 1.283 172 Y CB 0.083 38.631 38.460 0.147 0.000 1.001 172 Y HN 0.312 nan 8.280 nan 0.000 0.555 173 A N 0.000 122.902 122.820 0.137 0.000 2.254 173 A HA 0.000 4.325 4.320 0.008 0.000 0.244 173 A CA 0.000 52.079 52.037 0.070 0.000 0.836 173 A CB 0.000 19.041 19.000 0.068 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486