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 2pl2_1_B DATA FIRST_RESID 28 DATA SEQUENCE AEQNPLRLGV QLYALGRYDA ALTLFERALK ENPQDPEALY WLARTQLKLG DATA SEQUENCE LVNPALENGK TLVARTPRYL GGYMVLSEAY VALYRQAEDR ERGKGYLEQA DATA SEQUENCE LSVLKDAERV NPRYAPLHLQ RGLVYALLGE RDKAEASLKQ ALALEDTPEI DATA SEQUENCE RSALAELYLS MGRLDEALAQ YAKALEQAPK DLDLRVRYAS ALLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.595 177.584 0.019 0.000 1.274 28 A CA 0.000 52.044 52.037 0.012 0.000 0.836 28 A CB 0.000 19.007 19.000 0.012 0.000 0.831 29 E N 0.387 120.602 120.200 0.026 0.000 2.190 29 E HA -0.111 4.251 4.350 0.021 0.000 0.191 29 E C 1.841 178.467 176.600 0.044 0.000 0.978 29 E CA 0.901 57.325 56.400 0.040 0.000 0.839 29 E CB -0.095 29.633 29.700 0.047 0.000 0.787 29 E HN 0.652 nan 8.360 nan 0.000 0.473 30 Q N 0.785 120.605 119.800 0.033 0.000 1.998 30 Q HA -0.252 4.100 4.340 0.021 0.000 0.209 30 Q C 1.946 177.958 176.000 0.019 0.000 1.002 30 Q CA 2.205 58.026 55.803 0.030 0.000 0.858 30 Q CB -0.183 28.567 28.738 0.020 0.000 0.932 30 Q HN 0.270 nan 8.270 nan 0.000 0.416 31 N N 0.640 119.345 118.700 0.007 0.000 2.011 31 N HA -0.165 4.587 4.740 0.021 0.000 0.199 31 N C -0.919 174.579 175.510 -0.020 0.000 1.047 31 N CA 2.176 55.221 53.050 -0.008 0.000 0.863 31 N CB -1.668 36.813 38.487 -0.010 0.000 1.056 31 N HN 0.441 nan 8.380 nan 0.000 0.427 32 P HA -0.134 nan 4.420 nan 0.000 0.215 32 P C 1.921 179.196 177.300 -0.041 0.000 1.157 32 P CA 1.058 64.137 63.100 -0.035 0.000 0.868 32 P CB -0.082 31.614 31.700 -0.007 0.000 0.788 33 L N 0.376 121.626 121.223 0.045 0.000 2.046 33 L HA -0.077 4.275 4.340 0.021 0.000 0.208 33 L C 2.796 179.696 176.870 0.050 0.000 1.077 33 L CA 1.813 56.738 54.840 0.142 0.000 0.747 33 L CB -1.362 40.806 42.059 0.183 0.000 0.896 33 L HN -0.199 nan 8.230 nan 0.000 0.432 34 R N -1.011 119.490 120.500 0.001 0.000 2.115 34 R HA -0.153 4.200 4.340 0.021 0.000 0.230 34 R C 2.194 178.437 176.300 -0.095 0.000 1.111 34 R CA 1.510 57.588 56.100 -0.037 0.000 0.976 34 R CB -0.298 29.991 30.300 -0.017 0.000 0.870 34 R HN 0.436 nan 8.270 nan 0.000 0.445 35 L N 0.157 121.310 121.223 -0.117 0.000 2.109 35 L HA 0.100 4.453 4.340 0.021 0.000 0.207 35 L C 2.065 178.777 176.870 -0.262 0.000 1.086 35 L CA 2.099 56.846 54.840 -0.156 0.000 0.760 35 L CB -0.878 41.099 42.059 -0.136 0.000 0.910 35 L HN 0.222 nan 8.230 nan 0.000 0.437 36 G N -1.035 107.503 108.800 -0.437 0.000 2.418 36 G HA2 -0.179 3.794 3.960 0.021 0.000 0.217 36 G HA3 -0.179 3.794 3.960 0.021 0.000 0.217 36 G C 1.533 176.116 174.900 -0.528 0.000 1.158 36 G CA 1.015 45.584 45.100 -0.886 0.000 0.771 36 G HN 0.309 nan 8.290 nan 0.000 0.545 37 V N 0.807 120.526 119.914 -0.324 0.000 2.332 37 V HA -0.292 3.840 4.120 0.021 0.000 0.248 37 V C 2.923 178.886 176.094 -0.218 0.000 1.055 37 V CA 2.336 64.369 62.300 -0.446 0.000 1.038 37 V CB -0.667 30.829 31.823 -0.546 0.000 0.651 37 V HN 0.475 nan 8.190 nan 0.000 0.450 38 Q N -0.464 119.239 119.800 -0.161 0.000 2.046 38 Q HA -0.115 4.238 4.340 0.021 0.000 0.200 38 Q C 2.361 178.311 176.000 -0.083 0.000 0.975 38 Q CA 1.420 57.168 55.803 -0.092 0.000 0.836 38 Q CB -0.260 28.426 28.738 -0.086 0.000 0.896 38 Q HN 0.521 nan 8.270 nan 0.000 0.428 39 L N -0.312 120.832 121.223 -0.131 0.000 2.046 39 L HA -0.215 4.138 4.340 0.021 0.000 0.208 39 L C 2.449 179.248 176.870 -0.118 0.000 1.077 39 L CA 1.341 56.094 54.840 -0.144 0.000 0.747 39 L CB -0.532 41.414 42.059 -0.188 0.000 0.896 39 L HN 0.280 nan 8.230 nan 0.000 0.432 40 Y N 0.829 121.049 120.300 -0.132 0.000 2.128 40 Y HA -0.342 4.220 4.550 0.021 0.000 0.284 40 Y C 2.547 178.453 175.900 0.009 0.000 1.154 40 Y CA 1.704 59.829 58.100 0.041 0.000 1.149 40 Y CB -0.180 38.436 38.460 0.259 0.000 0.976 40 Y HN 0.124 nan 8.280 nan 0.000 0.505 41 A N 0.174 123.149 122.820 0.258 0.000 1.978 41 A HA -0.167 4.166 4.320 0.021 0.000 0.220 41 A C 2.121 179.711 177.584 0.009 0.000 1.170 41 A CA 1.834 53.982 52.037 0.185 0.000 0.636 41 A CB -1.053 18.026 19.000 0.131 0.000 0.810 41 A HN 0.595 nan 8.150 nan 0.000 0.448 42 L N -1.818 119.354 121.223 -0.085 0.000 2.492 42 L HA 0.162 4.515 4.340 0.021 0.000 0.223 42 L C 1.699 178.422 176.870 -0.245 0.000 1.132 42 L CA 0.608 55.370 54.840 -0.130 0.000 0.850 42 L CB -0.251 41.734 42.059 -0.123 0.000 0.966 42 L HN 0.595 nan 8.230 nan 0.000 0.454 43 G N 0.314 108.832 108.800 -0.471 0.000 2.144 43 G HA2 -0.211 3.761 3.960 0.021 0.000 0.218 43 G HA3 -0.211 3.761 3.960 0.021 0.000 0.218 43 G C 0.188 174.479 174.900 -1.015 0.000 0.988 43 G CA -0.507 44.069 45.100 -0.873 0.000 0.659 43 G HN 0.173 nan 8.290 nan 0.000 0.522 44 R N 0.557 120.637 120.500 -0.700 0.000 3.570 44 R HA 0.407 4.759 4.340 0.021 0.000 0.233 44 R C 0.913 177.008 176.300 -0.341 0.000 1.492 44 R CA -0.666 55.185 56.100 -0.414 0.000 1.504 44 R CB -0.471 29.687 30.300 -0.236 0.000 1.314 44 R HN 0.436 nan 8.270 nan 0.000 0.687 45 Y N 0.309 120.563 120.300 -0.076 0.000 2.181 45 Y HA -0.192 4.367 4.550 0.015 0.000 0.288 45 Y C 1.855 177.762 175.900 0.013 0.000 1.146 45 Y CA 0.964 59.048 58.100 -0.027 0.000 1.164 45 Y CB -0.024 38.406 38.460 -0.050 0.000 0.982 45 Y HN 0.255 nan 8.280 nan 0.000 0.515 46 D N -0.158 120.317 120.400 0.125 0.000 2.117 46 D HA -0.161 4.492 4.640 0.021 0.000 0.197 46 D C 2.271 178.589 176.300 0.029 0.000 0.987 46 D CA 1.544 55.589 54.000 0.075 0.000 0.829 46 D CB -0.342 40.483 40.800 0.041 0.000 0.961 46 D HN 0.364 nan 8.370 nan 0.000 0.460 47 A N 1.009 123.818 122.820 -0.020 0.000 1.969 47 A HA 0.045 4.377 4.320 0.021 0.000 0.218 47 A C 2.291 179.809 177.584 -0.110 0.000 1.169 47 A CA 1.761 53.760 52.037 -0.063 0.000 0.635 47 A CB -0.392 18.554 19.000 -0.089 0.000 0.810 47 A HN 0.232 nan 8.150 nan 0.000 0.445 48 A N -0.408 122.349 122.820 -0.107 0.000 1.929 48 A HA 0.032 4.365 4.320 0.021 0.000 0.216 48 A C 2.058 179.542 177.584 -0.166 0.000 1.176 48 A CA 1.516 53.394 52.037 -0.265 0.000 0.628 48 A CB -0.561 18.409 19.000 -0.051 0.000 0.816 48 A HN 0.672 nan 8.150 nan 0.000 0.444 49 L N 0.708 121.996 121.223 0.108 0.000 2.127 49 L HA -0.150 4.202 4.340 0.021 0.000 0.211 49 L C 2.635 179.575 176.870 0.117 0.000 1.089 49 L CA 2.921 57.883 54.840 0.202 0.000 0.757 49 L CB -0.839 41.320 42.059 0.167 0.000 0.899 49 L HN 0.576 nan 8.230 nan 0.000 0.434 50 T N -3.638 110.932 114.554 0.026 0.000 2.896 50 T HA -0.089 4.274 4.350 0.021 0.000 0.263 50 T C 1.999 176.691 174.700 -0.014 0.000 1.050 50 T CA 1.185 63.293 62.100 0.012 0.000 1.140 50 T CB -0.660 68.202 68.868 -0.009 0.000 0.877 50 T HN 0.363 nan 8.240 nan 0.000 0.457 51 L N -0.670 120.486 121.223 -0.111 0.000 2.056 51 L HA 0.090 4.442 4.340 0.021 0.000 0.207 51 L C 2.507 179.342 176.870 -0.058 0.000 1.078 51 L CA 1.197 55.941 54.840 -0.161 0.000 0.749 51 L CB -0.584 41.272 42.059 -0.339 0.000 0.901 51 L HN 0.162 nan 8.230 nan 0.000 0.433 52 F N 0.316 120.295 119.950 0.047 0.000 2.293 52 F HA -0.136 4.402 4.527 0.017 0.000 0.300 52 F C 2.463 178.300 175.800 0.062 0.000 1.086 52 F CA 0.812 58.855 58.000 0.071 0.000 1.375 52 F CB -0.602 38.469 39.000 0.119 0.000 1.045 52 F HN 0.127 nan 8.300 nan 0.000 0.516 53 E N -0.074 120.258 120.200 0.219 0.000 2.072 53 E HA -0.149 4.214 4.350 0.021 0.000 0.190 53 E C 2.294 178.953 176.600 0.098 0.000 0.982 53 E CA 0.766 57.247 56.400 0.135 0.000 0.803 53 E CB -0.153 29.605 29.700 0.096 0.000 0.755 53 E HN 0.378 nan 8.360 nan 0.000 0.453 54 R N 0.762 121.308 120.500 0.077 0.000 2.091 54 R HA -0.120 4.232 4.340 0.021 0.000 0.238 54 R C 2.425 178.765 176.300 0.067 0.000 1.136 54 R CA 1.157 57.288 56.100 0.052 0.000 0.959 54 R CB -0.388 29.927 30.300 0.025 0.000 0.856 54 R HN 0.103 nan 8.270 nan 0.000 0.437 55 A N 1.428 124.310 122.820 0.104 0.000 1.883 55 A HA -0.166 4.167 4.320 0.021 0.000 0.217 55 A C 2.195 179.837 177.584 0.097 0.000 1.186 55 A CA 1.328 53.435 52.037 0.117 0.000 0.624 55 A CB -0.653 18.466 19.000 0.198 0.000 0.822 55 A HN 0.201 nan 8.150 nan 0.000 0.444 56 L N -0.483 120.804 121.223 0.106 0.000 2.191 56 L HA -0.184 4.168 4.340 0.021 0.000 0.212 56 L C 2.621 179.522 176.870 0.053 0.000 1.103 56 L CA 1.728 56.614 54.840 0.076 0.000 0.769 56 L CB -0.314 41.791 42.059 0.077 0.000 0.908 56 L HN 0.467 nan 8.230 nan 0.000 0.438 57 K N -0.144 120.286 120.400 0.051 0.000 2.217 57 K HA -0.142 4.190 4.320 0.021 0.000 0.202 57 K C 1.669 178.287 176.600 0.030 0.000 1.051 57 K CA 0.973 57.282 56.287 0.036 0.000 0.952 57 K CB 0.263 32.782 32.500 0.032 0.000 0.736 57 K HN 0.252 nan 8.250 nan 0.000 0.453 58 E N 0.472 120.693 120.200 0.035 0.000 2.122 58 E HA -0.056 4.307 4.350 0.021 0.000 0.190 58 E C 0.203 176.819 176.600 0.026 0.000 0.977 58 E CA 0.662 57.079 56.400 0.028 0.000 0.820 58 E CB 0.037 29.755 29.700 0.030 0.000 0.770 58 E HN 0.157 nan 8.360 nan 0.000 0.462 59 N N -0.059 118.660 118.700 0.033 0.000 2.725 59 N HA 0.168 4.920 4.740 0.021 0.000 0.248 59 N C -2.368 173.157 175.510 0.026 0.000 1.402 59 N CA -1.729 51.336 53.050 0.026 0.000 0.766 59 N CB 1.217 39.719 38.487 0.026 0.000 1.223 59 N HN -0.282 nan 8.380 nan 0.000 0.515 60 P HA -0.232 nan 4.420 nan 0.000 0.218 60 P C 0.873 178.180 177.300 0.012 0.000 1.154 60 P CA 1.498 64.610 63.100 0.019 0.000 0.872 60 P CB 0.283 31.991 31.700 0.013 0.000 0.790 61 Q N -1.030 118.772 119.800 0.004 0.000 2.280 61 Q HA 0.057 4.410 4.340 0.021 0.000 0.201 61 Q C -0.173 175.817 176.000 -0.016 0.000 0.890 61 Q CA 0.260 56.059 55.803 -0.006 0.000 0.947 61 Q CB -0.793 27.938 28.738 -0.012 0.000 1.081 61 Q HN 0.172 nan 8.270 nan 0.000 0.502 62 D N 4.120 124.516 120.400 -0.007 0.000 2.349 62 D HA 0.042 4.695 4.640 0.021 0.000 0.266 62 D C -1.295 174.989 176.300 -0.027 0.000 1.293 62 D CA -1.720 52.267 54.000 -0.021 0.000 0.926 62 D CB 1.254 42.057 40.800 0.005 0.000 1.090 62 D HN -0.003 nan 8.370 nan 0.000 0.502 63 P HA -0.215 nan 4.420 nan 0.000 0.218 63 P C 1.105 178.395 177.300 -0.016 0.000 1.146 63 P CA 1.012 64.059 63.100 -0.089 0.000 0.813 63 P CB 0.356 31.901 31.700 -0.257 0.000 0.778 64 E N 0.359 120.517 120.200 -0.069 0.000 2.028 64 E HA -0.143 4.219 4.350 0.021 0.000 0.191 64 E C 2.164 178.901 176.600 0.229 0.000 0.988 64 E CA 1.270 57.746 56.400 0.126 0.000 0.799 64 E CB -0.591 29.186 29.700 0.129 0.000 0.755 64 E HN 0.097 nan 8.360 nan 0.000 0.447 65 A N 1.438 124.351 122.820 0.155 0.000 1.877 65 A HA -0.171 4.161 4.320 0.021 0.000 0.216 65 A C 2.288 179.894 177.584 0.038 0.000 1.186 65 A CA 1.303 53.418 52.037 0.131 0.000 0.620 65 A CB -0.914 18.167 19.000 0.135 0.000 0.822 65 A HN 0.442 nan 8.150 nan 0.000 0.443 66 L N -1.586 119.665 121.223 0.048 0.000 2.013 66 L HA -0.251 4.101 4.340 0.021 0.000 0.212 66 L C 2.595 179.454 176.870 -0.019 0.000 1.073 66 L CA 2.442 57.295 54.840 0.021 0.000 0.753 66 L CB -0.446 41.632 42.059 0.032 0.000 0.890 66 L HN 0.660 nan 8.230 nan 0.000 0.432 67 Y N -0.949 119.275 120.300 -0.126 0.000 2.181 67 Y HA -0.286 4.276 4.550 0.019 0.000 0.288 67 Y C 1.989 177.606 175.900 -0.472 0.000 1.146 67 Y CA 1.616 59.556 58.100 -0.266 0.000 1.164 67 Y CB -0.770 37.558 38.460 -0.221 0.000 0.982 67 Y HN 0.165 nan 8.280 nan 0.000 0.515 68 W N -0.134 120.726 121.300 -0.733 0.000 2.388 68 W HA -0.151 4.518 4.660 0.015 0.000 0.294 68 W C 2.323 178.301 176.519 -0.902 0.000 1.212 68 W CA 1.111 57.722 57.345 -1.223 0.000 1.271 68 W CB -0.535 27.762 29.460 -1.938 0.000 1.126 68 W HN 0.219 nan 8.180 nan 0.000 0.535 69 L N 1.250 122.250 121.223 -0.372 0.000 1.970 69 L HA -0.169 4.183 4.340 0.021 0.000 0.212 69 L C 2.419 179.248 176.870 -0.069 0.000 1.071 69 L CA 2.727 57.531 54.840 -0.060 0.000 0.751 69 L CB -1.365 40.705 42.059 0.017 0.000 0.889 69 L HN -0.034 nan 8.230 nan 0.000 0.432 70 A N -0.505 122.227 122.820 -0.146 0.000 1.908 70 A HA -0.284 4.048 4.320 0.021 0.000 0.218 70 A C 2.557 180.042 177.584 -0.165 0.000 1.181 70 A CA 2.028 53.983 52.037 -0.136 0.000 0.627 70 A CB -0.745 18.171 19.000 -0.140 0.000 0.818 70 A HN 0.556 nan 8.150 nan 0.000 0.445 71 R N -0.996 119.317 120.500 -0.311 0.000 2.092 71 R HA -0.099 4.254 4.340 0.021 0.000 0.231 71 R C 2.032 178.349 176.300 0.028 0.000 1.119 71 R CA 1.857 57.795 56.100 -0.269 0.000 0.970 71 R CB -0.409 29.482 30.300 -0.681 0.000 0.864 71 R HN 0.517 nan 8.270 nan 0.000 0.440 72 T N 0.811 115.450 114.554 0.142 0.000 2.812 72 T HA -0.112 4.251 4.350 0.021 0.000 0.264 72 T C 1.666 176.423 174.700 0.096 0.000 1.042 72 T CA 1.218 63.498 62.100 0.300 0.000 1.140 72 T CB -0.096 69.058 68.868 0.477 0.000 0.870 72 T HN 0.391 nan 8.240 nan 0.000 0.445 73 Q N 0.645 120.476 119.800 0.052 0.000 2.077 73 Q HA -0.080 4.273 4.340 0.021 0.000 0.206 73 Q C 2.362 178.341 176.000 -0.036 0.000 0.989 73 Q CA 1.278 57.085 55.803 0.007 0.000 0.853 73 Q CB -0.536 28.195 28.738 -0.012 0.000 0.907 73 Q HN 0.445 nan 8.270 nan 0.000 0.418 74 L N 0.652 121.841 121.223 -0.056 0.000 1.971 74 L HA -0.262 4.090 4.340 0.021 0.000 0.215 74 L C 2.487 179.294 176.870 -0.105 0.000 1.072 74 L CA 1.242 56.036 54.840 -0.077 0.000 0.758 74 L CB -0.427 41.586 42.059 -0.076 0.000 0.889 74 L HN 0.168 nan 8.230 nan 0.000 0.433 75 K N 0.120 120.420 120.400 -0.167 0.000 2.103 75 K HA -0.121 4.211 4.320 0.021 0.000 0.207 75 K C 1.790 178.255 176.600 -0.226 0.000 1.048 75 K CA 1.296 57.376 56.287 -0.346 0.000 0.930 75 K CB -0.369 31.594 32.500 -0.896 0.000 0.716 75 K HN 0.360 nan 8.250 nan 0.000 0.444 76 L N 0.112 121.265 121.223 -0.117 0.000 2.627 76 L HA 0.075 4.427 4.340 0.021 0.000 0.232 76 L C 1.068 177.920 176.870 -0.030 0.000 1.150 76 L CA 0.330 55.149 54.840 -0.036 0.000 0.917 76 L CB -0.349 41.724 42.059 0.023 0.000 1.104 76 L HN 0.359 nan 8.230 nan 0.000 0.445 77 G N 0.428 109.199 108.800 -0.049 0.000 2.189 77 G HA2 -0.288 3.685 3.960 0.021 0.000 0.267 77 G HA3 -0.288 3.685 3.960 0.021 0.000 0.267 77 G C 0.470 175.348 174.900 -0.036 0.000 0.975 77 G CA -0.084 44.991 45.100 -0.041 0.000 0.644 77 G HN 0.293 nan 8.290 nan 0.000 0.537 78 L N 1.932 123.137 121.223 -0.031 0.000 2.423 78 L HA 0.213 4.565 4.340 0.021 0.000 0.249 78 L C 2.081 178.923 176.870 -0.047 0.000 1.276 78 L CA -0.530 54.293 54.840 -0.029 0.000 1.199 78 L CB 0.037 42.088 42.059 -0.013 0.000 1.407 78 L HN 0.044 nan 8.230 nan 0.000 0.410 79 V N 0.737 120.615 119.914 -0.060 0.000 2.287 79 V HA -0.283 3.849 4.120 0.021 0.000 0.248 79 V C 2.211 178.248 176.094 -0.095 0.000 1.053 79 V CA 1.770 64.019 62.300 -0.085 0.000 1.027 79 V CB -0.424 31.342 31.823 -0.095 0.000 0.646 79 V HN 0.727 nan 8.190 nan 0.000 0.447 80 N N 0.252 118.908 118.700 -0.074 0.000 2.084 80 N HA -0.109 4.643 4.740 0.021 0.000 0.190 80 N C -0.287 175.185 175.510 -0.063 0.000 1.030 80 N CA 1.796 54.806 53.050 -0.067 0.000 0.849 80 N CB -1.681 36.782 38.487 -0.040 0.000 1.012 80 N HN 0.402 nan 8.380 nan 0.000 0.423 81 P HA 0.012 nan 4.420 nan 0.000 0.218 81 P C 1.039 178.303 177.300 -0.059 0.000 1.149 81 P CA 1.137 64.212 63.100 -0.042 0.000 0.817 81 P CB 0.024 31.709 31.700 -0.024 0.000 0.785 82 A N -0.597 122.177 122.820 -0.078 0.000 1.897 82 A HA -0.120 4.212 4.320 0.021 0.000 0.215 82 A C 2.109 179.611 177.584 -0.137 0.000 1.181 82 A CA 1.139 53.116 52.037 -0.100 0.000 0.620 82 A CB -1.576 17.361 19.000 -0.105 0.000 0.821 82 A HN 0.169 nan 8.150 nan 0.000 0.443 83 L N -0.313 120.811 121.223 -0.165 0.000 2.046 83 L HA -0.145 4.208 4.340 0.021 0.000 0.208 83 L C 2.255 179.023 176.870 -0.171 0.000 1.077 83 L CA 2.621 57.319 54.840 -0.236 0.000 0.747 83 L CB -0.331 41.570 42.059 -0.265 0.000 0.896 83 L HN 0.394 nan 8.230 nan 0.000 0.432 84 E N -0.035 120.100 120.200 -0.110 0.000 2.150 84 E HA -0.186 4.177 4.350 0.021 0.000 0.193 84 E C 1.903 178.461 176.600 -0.070 0.000 0.985 84 E CA 1.650 58.006 56.400 -0.073 0.000 0.814 84 E CB -0.261 29.412 29.700 -0.046 0.000 0.752 84 E HN 0.683 nan 8.360 nan 0.000 0.466 85 N N -1.090 117.564 118.700 -0.076 0.000 2.300 85 N HA -0.018 4.734 4.740 0.021 0.000 0.179 85 N C 1.730 177.190 175.510 -0.084 0.000 1.016 85 N CA 0.655 53.667 53.050 -0.064 0.000 0.876 85 N CB -0.101 38.352 38.487 -0.057 0.000 0.979 85 N HN 0.230 nan 8.380 nan 0.000 0.432 86 G N 1.526 110.255 108.800 -0.118 0.000 2.418 86 G HA2 -0.234 3.738 3.960 0.021 0.000 0.217 86 G HA3 -0.234 3.738 3.960 0.021 0.000 0.217 86 G C 1.445 176.252 174.900 -0.156 0.000 1.158 86 G CA 0.717 45.728 45.100 -0.147 0.000 0.771 86 G HN 0.215 nan 8.290 nan 0.000 0.545 87 K N -0.460 119.859 120.400 -0.134 0.000 2.097 87 K HA -0.069 4.263 4.320 0.021 0.000 0.206 87 K C 2.683 179.229 176.600 -0.089 0.000 1.049 87 K CA 1.421 57.646 56.287 -0.103 0.000 0.933 87 K CB -0.297 32.165 32.500 -0.064 0.000 0.717 87 K HN 0.314 nan 8.250 nan 0.000 0.442 88 T N 0.903 115.413 114.554 -0.073 0.000 2.867 88 T HA -0.038 4.324 4.350 0.021 0.000 0.268 88 T C 1.775 176.437 174.700 -0.064 0.000 1.057 88 T CA 0.737 62.804 62.100 -0.055 0.000 1.136 88 T CB -0.042 68.803 68.868 -0.038 0.000 0.874 88 T HN 0.072 nan 8.240 nan 0.000 0.466 89 L N 0.527 121.703 121.223 -0.079 0.000 1.988 89 L HA -0.029 4.324 4.340 0.021 0.000 0.207 89 L C 2.775 179.565 176.870 -0.134 0.000 1.071 89 L CA 1.113 55.912 54.840 -0.069 0.000 0.744 89 L CB -0.577 41.450 42.059 -0.053 0.000 0.893 89 L HN 0.123 nan 8.230 nan 0.000 0.433 90 V N 0.082 119.835 119.914 -0.269 0.000 2.453 90 V HA -0.337 3.795 4.120 0.021 0.000 0.252 90 V C 2.569 178.543 176.094 -0.200 0.000 1.068 90 V CA 1.850 63.893 62.300 -0.428 0.000 1.070 90 V CB -1.047 30.420 31.823 -0.593 0.000 0.664 90 V HN 0.515 nan 8.190 nan 0.000 0.461 91 A N -0.414 122.334 122.820 -0.121 0.000 1.855 91 A HA -0.069 4.263 4.320 0.021 0.000 0.213 91 A C 2.430 179.991 177.584 -0.039 0.000 1.195 91 A CA 1.006 53.007 52.037 -0.060 0.000 0.610 91 A CB -0.337 18.636 19.000 -0.045 0.000 0.837 91 A HN 0.396 nan 8.150 nan 0.000 0.444 92 R N -0.463 120.013 120.500 -0.040 0.000 2.075 92 R HA -0.006 4.347 4.340 0.021 0.000 0.226 92 R C -0.001 176.286 176.300 -0.021 0.000 1.114 92 R CA 1.451 57.535 56.100 -0.027 0.000 0.972 92 R CB -0.342 29.942 30.300 -0.027 0.000 0.869 92 R HN 0.420 nan 8.270 nan 0.000 0.437 93 T N 2.494 117.037 114.554 -0.018 0.000 3.427 93 T HA 0.172 4.534 4.350 0.021 0.000 0.306 93 T C -2.000 172.728 174.700 0.045 0.000 1.733 93 T CA -1.164 60.941 62.100 0.009 0.000 1.599 93 T CB 1.568 70.439 68.868 0.006 0.000 0.964 93 T HN 0.086 nan 8.240 nan 0.000 0.701 94 P HA -0.119 nan 4.420 nan 0.000 0.220 94 P C 0.978 178.410 177.300 0.220 0.000 1.144 94 P CA 0.892 64.061 63.100 0.115 0.000 0.800 94 P CB 0.316 32.069 31.700 0.089 0.000 0.772 95 R N -2.288 118.294 120.500 0.137 0.000 2.317 95 R HA 0.073 4.426 4.340 0.021 0.000 0.208 95 R C 0.313 176.694 176.300 0.135 0.000 0.914 95 R CA -0.243 55.920 56.100 0.105 0.000 1.060 95 R CB -0.148 30.180 30.300 0.046 0.000 1.015 95 R HN 0.175 nan 8.270 nan 0.000 0.498 96 Y N 1.540 121.839 120.300 -0.002 0.000 2.404 96 Y HA 0.126 4.688 4.550 0.021 0.000 0.344 96 Y C 1.079 176.953 175.900 -0.044 0.000 0.970 96 Y CA -1.068 56.977 58.100 -0.091 0.000 1.180 96 Y CB 0.412 38.787 38.460 -0.141 0.000 1.138 96 Y HN -0.108 nan 8.280 nan 0.000 0.510 97 L N 4.720 125.737 121.223 -0.343 0.000 2.079 97 L HA -0.173 4.180 4.340 0.021 0.000 0.210 97 L C 2.375 178.884 176.870 -0.600 0.000 1.081 97 L CA 1.384 55.989 54.840 -0.392 0.000 0.752 97 L CB -0.911 40.736 42.059 -0.687 0.000 0.896 97 L HN 0.900 nan 8.230 nan 0.000 0.433 98 G N 0.583 108.566 108.800 -1.361 0.000 2.681 98 G HA2 -0.335 3.637 3.960 0.021 0.000 0.220 98 G HA3 -0.335 3.637 3.960 0.021 0.000 0.220 98 G C 1.570 176.049 174.900 -0.701 0.000 1.210 98 G CA 1.130 45.323 45.100 -1.512 0.000 0.783 98 G HN 0.491 nan 8.290 nan 0.000 0.609 99 G N -0.186 108.248 108.800 -0.609 0.000 2.503 99 G HA2 -0.259 3.713 3.960 0.021 0.000 0.221 99 G HA3 -0.259 3.713 3.960 0.021 0.000 0.221 99 G C 1.647 176.359 174.900 -0.314 0.000 1.131 99 G CA 1.287 46.185 45.100 -0.336 0.000 0.756 99 G HN 0.520 nan 8.290 nan 0.000 0.572 100 Y N -0.106 120.063 120.300 -0.218 0.000 2.200 100 Y HA -0.011 4.551 4.550 0.019 0.000 0.290 100 Y C 3.103 178.936 175.900 -0.111 0.000 1.137 100 Y CA 1.121 59.138 58.100 -0.140 0.000 1.163 100 Y CB -0.173 38.200 38.460 -0.145 0.000 0.988 100 Y HN 0.050 nan 8.280 nan 0.000 0.518 101 M N -0.905 118.706 119.600 0.018 0.000 2.132 101 M HA -0.170 4.323 4.480 0.021 0.000 0.263 101 M C 2.155 178.451 176.300 -0.007 0.000 1.065 101 M CA 1.153 56.463 55.300 0.016 0.000 1.122 101 M CB -1.145 31.466 32.600 0.020 0.000 1.365 101 M HN 0.158 nan 8.290 nan 0.000 0.411 102 V N 0.335 120.229 119.914 -0.033 0.000 2.270 102 V HA -0.234 3.899 4.120 0.021 0.000 0.245 102 V C 2.473 178.498 176.094 -0.114 0.000 1.043 102 V CA 1.241 63.500 62.300 -0.069 0.000 1.014 102 V CB -0.870 30.910 31.823 -0.071 0.000 0.645 102 V HN 0.305 nan 8.190 nan 0.000 0.447 103 L N 0.457 121.597 121.223 -0.137 0.000 2.012 103 L HA -0.178 4.174 4.340 0.021 0.000 0.210 103 L C 2.709 179.476 176.870 -0.171 0.000 1.073 103 L CA 2.490 57.200 54.840 -0.215 0.000 0.748 103 L CB -0.948 41.009 42.059 -0.171 0.000 0.891 103 L HN 0.393 nan 8.230 nan 0.000 0.431 104 S N -1.068 114.629 115.700 -0.005 0.000 2.370 104 S HA -0.250 4.232 4.470 0.021 0.000 0.226 104 S C 1.951 176.579 174.600 0.047 0.000 1.033 104 S CA 1.725 59.979 58.200 0.089 0.000 1.011 104 S CB -0.307 62.935 63.200 0.070 0.000 0.852 104 S HN 0.617 nan 8.310 nan 0.000 0.457 105 E N 0.422 120.616 120.200 -0.011 0.000 2.106 105 E HA 0.033 4.396 4.350 0.021 0.000 0.192 105 E C 2.306 178.879 176.600 -0.045 0.000 0.984 105 E CA 0.968 57.358 56.400 -0.016 0.000 0.806 105 E CB -0.315 29.369 29.700 -0.027 0.000 0.750 105 E HN 0.648 nan 8.360 nan 0.000 0.458 106 A N 0.043 122.790 122.820 -0.121 0.000 1.930 106 A HA -0.171 4.161 4.320 0.021 0.000 0.217 106 A C 1.647 179.124 177.584 -0.180 0.000 1.175 106 A CA 1.061 52.984 52.037 -0.190 0.000 0.627 106 A CB -0.588 18.237 19.000 -0.293 0.000 0.815 106 A HN 0.266 nan 8.150 nan 0.000 0.443 107 Y N -0.135 120.129 120.300 -0.059 0.000 2.352 107 Y HA -0.098 4.465 4.550 0.020 0.000 0.292 107 Y C 2.449 178.338 175.900 -0.018 0.000 1.136 107 Y CA 0.995 59.064 58.100 -0.051 0.000 1.227 107 Y CB -0.400 38.076 38.460 0.027 0.000 0.991 107 Y HN 0.124 nan 8.280 nan 0.000 0.545 108 V N -1.035 118.972 119.914 0.155 0.000 2.951 108 V HA -0.130 4.002 4.120 0.021 0.000 0.255 108 V C 2.335 178.512 176.094 0.139 0.000 1.088 108 V CA 1.140 63.542 62.300 0.170 0.000 1.109 108 V CB -1.090 30.798 31.823 0.108 0.000 0.724 108 V HN 0.364 nan 8.190 nan 0.000 0.471 109 A N 0.160 122.996 122.820 0.027 0.000 1.897 109 A HA -0.029 4.304 4.320 0.021 0.000 0.215 109 A C 2.167 179.706 177.584 -0.075 0.000 1.181 109 A CA 1.288 53.309 52.037 -0.027 0.000 0.620 109 A CB -0.378 18.581 19.000 -0.068 0.000 0.821 109 A HN 0.474 nan 8.150 nan 0.000 0.443 110 L N -1.662 119.466 121.223 -0.158 0.000 2.141 110 L HA -0.156 4.197 4.340 0.021 0.000 0.209 110 L C 2.577 179.332 176.870 -0.192 0.000 1.094 110 L CA 1.505 56.132 54.840 -0.354 0.000 0.763 110 L CB -0.621 40.910 42.059 -0.879 0.000 0.908 110 L HN 0.640 nan 8.230 nan 0.000 0.437 111 Y N 1.426 121.677 120.300 -0.082 0.000 2.097 111 Y HA -0.264 4.297 4.550 0.019 0.000 0.282 111 Y C 2.666 178.605 175.900 0.066 0.000 1.152 111 Y CA 1.475 59.638 58.100 0.105 0.000 1.136 111 Y CB -0.369 38.156 38.460 0.107 0.000 0.975 111 Y HN -0.039 nan 8.280 nan 0.000 0.498 112 R N 0.015 120.313 120.500 -0.335 0.000 2.159 112 R HA -0.195 4.157 4.340 0.021 0.000 0.237 112 R C 2.214 178.359 176.300 -0.260 0.000 1.131 112 R CA 1.601 57.457 56.100 -0.408 0.000 0.982 112 R CB -0.360 29.862 30.300 -0.130 0.000 0.868 112 R HN 0.531 nan 8.270 nan 0.000 0.453 113 Q N 0.774 120.478 119.800 -0.160 0.000 2.360 113 Q HA 0.163 4.516 4.340 0.021 0.000 0.202 113 Q C -0.546 175.422 176.000 -0.054 0.000 0.915 113 Q CA -0.252 55.493 55.803 -0.097 0.000 0.943 113 Q CB 0.571 29.262 28.738 -0.078 0.000 1.064 113 Q HN 0.211 nan 8.270 nan 0.000 0.511 114 A N 1.506 124.295 122.820 -0.051 0.000 2.484 114 A HA -0.030 4.302 4.320 0.021 0.000 0.268 114 A C 0.837 178.429 177.584 0.015 0.000 1.114 114 A CA -0.018 52.054 52.037 0.058 0.000 0.780 114 A CB 0.300 19.387 19.000 0.145 0.000 1.061 114 A HN 0.612 nan 8.150 nan 0.000 0.505 115 E N 2.415 122.639 120.200 0.040 0.000 2.001 115 E HA -0.169 4.193 4.350 0.021 0.000 0.195 115 E C 0.377 176.989 176.600 0.020 0.000 1.002 115 E CA 0.865 57.278 56.400 0.020 0.000 0.819 115 E CB -0.095 29.621 29.700 0.028 0.000 0.769 115 E HN 0.800 nan 8.360 nan 0.000 0.454 116 D N -0.135 120.283 120.400 0.030 0.000 2.372 116 D HA -0.047 4.605 4.640 0.021 0.000 0.243 116 D C 0.890 177.209 176.300 0.032 0.000 1.121 116 D CA 0.104 54.117 54.000 0.022 0.000 0.898 116 D CB 1.088 41.895 40.800 0.013 0.000 1.202 116 D HN 0.130 nan 8.370 nan 0.000 0.428 117 R N 1.864 122.382 120.500 0.030 0.000 2.148 117 R HA -0.112 4.240 4.340 0.021 0.000 0.223 117 R C 1.842 178.175 176.300 0.056 0.000 1.088 117 R CA 1.401 57.530 56.100 0.049 0.000 0.985 117 R CB 0.092 30.417 30.300 0.041 0.000 0.880 117 R HN 0.635 nan 8.270 nan 0.000 0.451 118 E N -0.590 119.623 120.200 0.023 0.000 2.385 118 E HA -0.128 4.235 4.350 0.021 0.000 0.194 118 E C 1.914 178.494 176.600 -0.035 0.000 1.013 118 E CA 0.056 56.457 56.400 0.001 0.000 0.866 118 E CB -0.095 29.596 29.700 -0.015 0.000 0.832 118 E HN 0.180 nan 8.360 nan 0.000 0.500 119 R N 0.759 121.235 120.500 -0.041 0.000 2.092 119 R HA -0.044 4.309 4.340 0.021 0.000 0.231 119 R C 2.348 178.585 176.300 -0.104 0.000 1.119 119 R CA 1.451 57.462 56.100 -0.148 0.000 0.970 119 R CB -0.469 29.785 30.300 -0.077 0.000 0.864 119 R HN 0.323 nan 8.270 nan 0.000 0.440 120 G N 0.866 109.745 108.800 0.132 0.000 2.422 120 G HA2 -0.305 3.667 3.960 0.021 0.000 0.218 120 G HA3 -0.305 3.667 3.960 0.021 0.000 0.218 120 G C 1.385 176.485 174.900 0.332 0.000 1.146 120 G CA 0.788 46.125 45.100 0.396 0.000 0.769 120 G HN 0.304 nan 8.290 nan 0.000 0.547 121 K N 0.286 120.764 120.400 0.131 0.000 2.097 121 K HA 0.028 4.360 4.320 0.021 0.000 0.205 121 K C 2.623 179.196 176.600 -0.045 0.000 1.050 121 K CA 1.178 57.478 56.287 0.022 0.000 0.938 121 K CB -0.510 31.992 32.500 0.003 0.000 0.718 121 K HN 0.218 nan 8.250 nan 0.000 0.442 122 G N 0.165 108.903 108.800 -0.104 0.000 2.446 122 G HA2 -0.258 3.715 3.960 0.021 0.000 0.217 122 G HA3 -0.258 3.715 3.960 0.021 0.000 0.217 122 G C 1.096 175.884 174.900 -0.186 0.000 1.168 122 G CA 0.888 45.873 45.100 -0.191 0.000 0.771 122 G HN 0.246 nan 8.290 nan 0.000 0.551 123 Y N -0.004 120.255 120.300 -0.068 0.000 2.097 123 Y HA -0.035 4.528 4.550 0.022 0.000 0.282 123 Y C 2.749 178.562 175.900 -0.145 0.000 1.152 123 Y CA 0.546 58.591 58.100 -0.091 0.000 1.136 123 Y CB -0.995 37.544 38.460 0.132 0.000 0.975 123 Y HN 0.076 nan 8.280 nan 0.000 0.498 124 L N 0.100 121.365 121.223 0.071 0.000 2.127 124 L HA -0.194 4.158 4.340 0.021 0.000 0.211 124 L C 2.189 178.973 176.870 -0.143 0.000 1.089 124 L CA 1.737 56.512 54.840 -0.110 0.000 0.757 124 L CB -0.831 41.046 42.059 -0.303 0.000 0.899 124 L HN 0.139 nan 8.230 nan 0.000 0.434 125 E N -1.331 118.785 120.200 -0.140 0.000 2.158 125 E HA -0.136 4.226 4.350 0.021 0.000 0.191 125 E C 2.144 178.630 176.600 -0.189 0.000 0.982 125 E CA 0.654 56.964 56.400 -0.150 0.000 0.823 125 E CB 0.006 29.631 29.700 -0.125 0.000 0.766 125 E HN 0.388 nan 8.360 nan 0.000 0.468 126 Q N -0.508 119.113 119.800 -0.298 0.000 2.167 126 Q HA -0.051 4.301 4.340 0.021 0.000 0.202 126 Q C 2.021 177.848 176.000 -0.288 0.000 0.970 126 Q CA 1.262 56.776 55.803 -0.482 0.000 0.855 126 Q CB -0.157 27.849 28.738 -1.220 0.000 0.911 126 Q HN 0.324 nan 8.270 nan 0.000 0.438 127 A N 0.797 123.523 122.820 -0.156 0.000 1.898 127 A HA -0.100 4.233 4.320 0.021 0.000 0.216 127 A C 2.059 179.613 177.584 -0.049 0.000 1.181 127 A CA 0.739 52.795 52.037 0.032 0.000 0.620 127 A CB -0.607 18.416 19.000 0.039 0.000 0.819 127 A HN 0.332 nan 8.150 nan 0.000 0.442 128 L N -0.378 120.761 121.223 -0.140 0.000 2.217 128 L HA -0.101 4.252 4.340 0.021 0.000 0.211 128 L C 2.770 179.571 176.870 -0.115 0.000 1.107 128 L CA 1.546 56.267 54.840 -0.199 0.000 0.783 128 L CB -0.187 41.698 42.059 -0.291 0.000 0.919 128 L HN 0.563 nan 8.230 nan 0.000 0.442 129 S N -0.813 114.842 115.700 -0.076 0.000 2.345 129 S HA -0.141 4.342 4.470 0.021 0.000 0.219 129 S C 1.917 176.528 174.600 0.017 0.000 1.031 129 S CA 1.312 59.492 58.200 -0.034 0.000 0.984 129 S CB -0.167 63.010 63.200 -0.038 0.000 0.874 129 S HN 0.239 nan 8.310 nan 0.000 0.451 130 V N 2.384 122.340 119.914 0.070 0.000 2.392 130 V HA -0.169 3.963 4.120 0.021 0.000 0.249 130 V C 2.440 178.609 176.094 0.125 0.000 1.059 130 V CA 1.940 64.345 62.300 0.175 0.000 1.051 130 V CB -0.757 31.201 31.823 0.225 0.000 0.658 130 V HN 0.486 nan 8.190 nan 0.000 0.455 131 L N -0.528 120.707 121.223 0.020 0.000 2.072 131 L HA -0.143 4.209 4.340 0.021 0.000 0.205 131 L C 2.580 179.381 176.870 -0.115 0.000 1.079 131 L CA 1.441 56.244 54.840 -0.062 0.000 0.752 131 L CB -0.599 41.405 42.059 -0.092 0.000 0.906 131 L HN 0.248 nan 8.230 nan 0.000 0.436 132 K N 0.659 121.010 120.400 -0.081 0.000 2.063 132 K HA -0.192 4.141 4.320 0.021 0.000 0.208 132 K C 1.563 178.102 176.600 -0.102 0.000 1.048 132 K CA 1.647 57.891 56.287 -0.072 0.000 0.928 132 K CB -0.279 32.199 32.500 -0.037 0.000 0.713 132 K HN 0.190 nan 8.250 nan 0.000 0.442 133 D N 0.034 120.381 120.400 -0.090 0.000 2.087 133 D HA -0.166 4.486 4.640 0.021 0.000 0.192 133 D C 1.805 177.862 176.300 -0.404 0.000 0.993 133 D CA 1.872 55.793 54.000 -0.131 0.000 0.828 133 D CB -0.689 40.153 40.800 0.069 0.000 0.968 133 D HN 0.290 nan 8.370 nan 0.000 0.448 134 A N 0.951 123.398 122.820 -0.622 0.000 1.884 134 A HA -0.311 4.022 4.320 0.021 0.000 0.219 134 A C 2.104 179.431 177.584 -0.429 0.000 1.197 134 A CA 2.220 53.774 52.037 -0.805 0.000 0.637 134 A CB -0.879 17.822 19.000 -0.498 0.000 0.827 134 A HN 0.343 nan 8.150 nan 0.000 0.450 135 E N -0.806 119.231 120.200 -0.272 0.000 2.209 135 E HA -0.246 4.117 4.350 0.021 0.000 0.196 135 E C 2.001 178.525 176.600 -0.127 0.000 0.993 135 E CA 0.906 57.205 56.400 -0.170 0.000 0.819 135 E CB -0.038 29.589 29.700 -0.121 0.000 0.745 135 E HN 0.407 nan 8.360 nan 0.000 0.477 136 R N -0.073 120.333 120.500 -0.156 0.000 2.115 136 R HA -0.064 4.288 4.340 0.021 0.000 0.230 136 R C 2.295 178.526 176.300 -0.115 0.000 1.111 136 R CA 0.730 56.763 56.100 -0.110 0.000 0.976 136 R CB -0.575 29.665 30.300 -0.099 0.000 0.870 136 R HN 0.186 nan 8.270 nan 0.000 0.445 137 V N 0.777 120.580 119.914 -0.184 0.000 2.488 137 V HA -0.011 4.121 4.120 0.021 0.000 0.246 137 V C 0.805 176.835 176.094 -0.107 0.000 1.046 137 V CA 0.855 63.067 62.300 -0.147 0.000 1.053 137 V CB -0.393 31.307 31.823 -0.205 0.000 0.679 137 V HN 0.261 nan 8.190 nan 0.000 0.458 138 N N -0.437 118.195 118.700 -0.113 0.000 2.747 138 N HA 0.222 4.974 4.740 0.021 0.000 0.262 138 N C -2.781 172.735 175.510 0.010 0.000 1.261 138 N CA -0.946 52.077 53.050 -0.046 0.000 0.809 138 N CB 2.145 40.594 38.487 -0.062 0.000 1.450 138 N HN -0.022 nan 8.380 nan 0.000 0.560 139 P HA 0.171 nan 4.420 nan 0.000 0.242 139 P C 0.222 177.659 177.300 0.229 0.000 1.197 139 P CA 0.652 63.824 63.100 0.120 0.000 0.765 139 P CB 0.258 32.005 31.700 0.079 0.000 0.936 140 R N -1.762 118.838 120.500 0.166 0.000 2.652 140 R HA 0.191 4.543 4.340 0.021 0.000 0.372 140 R C -0.455 175.968 176.300 0.206 0.000 1.104 140 R CA -0.440 55.752 56.100 0.152 0.000 1.072 140 R CB 0.025 30.372 30.300 0.079 0.000 1.367 140 R HN 0.125 nan 8.270 nan 0.000 0.577 141 Y N 0.917 121.279 120.300 0.102 0.000 2.454 141 Y HA 0.268 4.832 4.550 0.023 0.000 0.345 141 Y C 1.147 177.133 175.900 0.143 0.000 0.970 141 Y CA -1.141 56.995 58.100 0.061 0.000 1.204 141 Y CB 0.787 39.236 38.460 -0.019 0.000 1.122 141 Y HN 0.127 nan 8.280 nan 0.000 0.514 142 A N 7.324 130.041 122.820 -0.172 0.000 1.892 142 A HA -0.138 4.195 4.320 0.021 0.000 0.218 142 A C -0.507 176.947 177.584 -0.216 0.000 1.188 142 A CA 1.808 53.770 52.037 -0.125 0.000 0.631 142 A CB -1.655 17.253 19.000 -0.152 0.000 0.822 142 A HN 0.700 nan 8.150 nan 0.000 0.447 143 P HA -0.178 nan 4.420 nan 0.000 0.217 143 P C 1.455 178.673 177.300 -0.138 0.000 1.151 143 P CA 1.024 63.905 63.100 -0.365 0.000 0.849 143 P CB -0.166 31.199 31.700 -0.559 0.000 0.787 144 L N -1.687 119.492 121.223 -0.074 0.000 2.046 144 L HA -0.203 4.150 4.340 0.021 0.000 0.208 144 L C 2.536 179.308 176.870 -0.164 0.000 1.077 144 L CA 1.464 56.271 54.840 -0.055 0.000 0.747 144 L CB -1.097 40.920 42.059 -0.070 0.000 0.896 144 L HN 0.196 nan 8.230 nan 0.000 0.432 145 H N -0.716 118.343 119.070 -0.020 0.000 2.524 145 H HA -0.090 4.478 4.556 0.019 0.000 0.282 145 H C 2.031 177.350 175.328 -0.015 0.000 1.016 145 H CA 1.056 57.099 56.048 -0.009 0.000 1.270 145 H CB 0.312 30.063 29.762 -0.019 0.000 1.394 145 H HN 0.233 nan 8.280 nan 0.000 0.568 146 L N 0.815 122.063 121.223 0.042 0.000 2.068 146 L HA -0.070 4.282 4.340 0.021 0.000 0.204 146 L C 2.250 179.125 176.870 0.008 0.000 1.076 146 L CA 1.448 56.295 54.840 0.012 0.000 0.753 146 L CB -0.376 41.671 42.059 -0.021 0.000 0.910 146 L HN -0.043 nan 8.230 nan 0.000 0.439 147 Q N 0.057 119.852 119.800 -0.008 0.000 2.046 147 Q HA -0.211 4.141 4.340 0.021 0.000 0.200 147 Q C 2.469 178.450 176.000 -0.031 0.000 0.975 147 Q CA 1.676 57.470 55.803 -0.014 0.000 0.836 147 Q CB -0.353 28.376 28.738 -0.015 0.000 0.896 147 Q HN 0.522 nan 8.270 nan 0.000 0.428 148 R N -0.386 120.089 120.500 -0.041 0.000 2.094 148 R HA -0.174 4.178 4.340 0.021 0.000 0.239 148 R C 2.222 178.546 176.300 0.040 0.000 1.137 148 R CA 1.745 57.806 56.100 -0.064 0.000 0.943 148 R CB -0.662 29.638 30.300 0.000 0.000 0.850 148 R HN 0.364 nan 8.270 nan 0.000 0.433 149 G N 0.759 109.629 108.800 0.116 0.000 2.442 149 G HA2 -0.268 3.704 3.960 0.021 0.000 0.219 149 G HA3 -0.268 3.704 3.960 0.021 0.000 0.219 149 G C 1.296 176.250 174.900 0.090 0.000 1.141 149 G CA 0.616 45.804 45.100 0.146 0.000 0.763 149 G HN 0.229 nan 8.290 nan 0.000 0.554 150 L N 0.370 121.613 121.223 0.033 0.000 1.976 150 L HA -0.047 4.305 4.340 0.021 0.000 0.209 150 L C 3.136 180.002 176.870 -0.007 0.000 1.071 150 L CA 1.264 56.113 54.840 0.014 0.000 0.746 150 L CB -0.593 41.468 42.059 0.005 0.000 0.890 150 L HN 0.111 nan 8.230 nan 0.000 0.432 151 V N -1.269 118.606 119.914 -0.065 0.000 2.252 151 V HA -0.380 3.753 4.120 0.021 0.000 0.249 151 V C 2.292 178.313 176.094 -0.122 0.000 1.056 151 V CA 2.022 64.233 62.300 -0.147 0.000 1.022 151 V CB -0.967 30.708 31.823 -0.247 0.000 0.641 151 V HN 0.372 nan 8.190 nan 0.000 0.445 152 Y N 0.741 121.014 120.300 -0.044 0.000 2.114 152 Y HA -0.261 4.301 4.550 0.019 0.000 0.282 152 Y C 2.567 178.445 175.900 -0.036 0.000 1.165 152 Y CA 1.364 59.441 58.100 -0.038 0.000 1.148 152 Y CB -1.239 37.209 38.460 -0.021 0.000 0.972 152 Y HN 0.198 nan 8.280 nan 0.000 0.504 153 A N -0.056 122.845 122.820 0.135 0.000 1.908 153 A HA -0.193 4.139 4.320 0.021 0.000 0.218 153 A C 2.323 179.931 177.584 0.040 0.000 1.181 153 A CA 1.830 53.912 52.037 0.075 0.000 0.627 153 A CB -1.169 17.864 19.000 0.056 0.000 0.818 153 A HN 0.490 nan 8.150 nan 0.000 0.445 154 L N -0.776 120.443 121.223 -0.007 0.000 2.131 154 L HA -0.117 4.235 4.340 0.021 0.000 0.210 154 L C 2.087 178.901 176.870 -0.094 0.000 1.092 154 L CA 0.751 55.551 54.840 -0.067 0.000 0.759 154 L CB -0.389 41.545 42.059 -0.209 0.000 0.903 154 L HN 0.366 nan 8.230 nan 0.000 0.435 155 L N -0.431 120.751 121.223 -0.068 0.000 2.610 155 L HA 0.084 4.436 4.340 0.021 0.000 0.232 155 L C 1.438 178.322 176.870 0.022 0.000 1.149 155 L CA 0.576 55.394 54.840 -0.036 0.000 0.872 155 L CB -0.499 41.558 42.059 -0.002 0.000 0.992 155 L HN 0.502 nan 8.230 nan 0.000 0.447 156 G N 0.563 109.385 108.800 0.037 0.000 2.136 156 G HA2 -0.267 3.706 3.960 0.021 0.000 0.242 156 G HA3 -0.267 3.706 3.960 0.021 0.000 0.242 156 G C 0.150 175.077 174.900 0.045 0.000 0.989 156 G CA -0.164 44.962 45.100 0.043 0.000 0.682 156 G HN 0.509 nan 8.290 nan 0.000 0.522 157 E N 0.410 120.649 120.200 0.065 0.000 2.360 157 E HA 0.201 4.564 4.350 0.021 0.000 0.253 157 E C 1.922 178.532 176.600 0.017 0.000 1.189 157 E CA -0.236 56.187 56.400 0.039 0.000 1.252 157 E CB 0.085 29.826 29.700 0.069 0.000 1.408 157 E HN 0.691 nan 8.360 nan 0.000 0.464 158 R N 1.211 121.725 120.500 0.023 0.000 2.105 158 R HA -0.189 4.164 4.340 0.021 0.000 0.239 158 R C 1.011 177.313 176.300 0.004 0.000 1.135 158 R CA 1.840 57.958 56.100 0.029 0.000 0.967 158 R CB -0.375 29.951 30.300 0.044 0.000 0.861 158 R HN 0.248 nan 8.270 nan 0.000 0.442 159 D N 1.639 122.025 120.400 -0.023 0.000 2.123 159 D HA -0.193 4.459 4.640 0.021 0.000 0.196 159 D C 1.501 177.743 176.300 -0.097 0.000 0.992 159 D CA 1.292 55.266 54.000 -0.044 0.000 0.833 159 D CB -0.238 40.532 40.800 -0.051 0.000 0.954 159 D HN 0.397 nan 8.370 nan 0.000 0.455 160 K N 0.802 121.088 120.400 -0.191 0.000 2.116 160 K HA 0.069 4.401 4.320 0.021 0.000 0.203 160 K C 2.438 178.889 176.600 -0.249 0.000 1.052 160 K CA 0.777 56.837 56.287 -0.379 0.000 0.952 160 K CB -0.086 31.872 32.500 -0.904 0.000 0.729 160 K HN 0.082 nan 8.250 nan 0.000 0.446 161 A N 2.060 124.827 122.820 -0.089 0.000 1.859 161 A HA -0.303 4.029 4.320 0.021 0.000 0.217 161 A C 2.117 179.707 177.584 0.010 0.000 1.198 161 A CA 2.107 54.172 52.037 0.047 0.000 0.629 161 A CB -0.767 18.273 19.000 0.066 0.000 0.830 161 A HN 0.458 nan 8.150 nan 0.000 0.446 162 E N -0.248 119.950 120.200 -0.003 0.000 2.086 162 E HA -0.224 4.139 4.350 0.021 0.000 0.200 162 E C 2.121 178.712 176.600 -0.014 0.000 1.012 162 E CA 1.643 58.041 56.400 -0.005 0.000 0.812 162 E CB -0.366 29.374 29.700 0.066 0.000 0.743 162 E HN 0.541 nan 8.360 nan 0.000 0.453 163 A N 0.406 123.212 122.820 -0.024 0.000 1.883 163 A HA -0.225 4.108 4.320 0.021 0.000 0.217 163 A C 2.448 180.027 177.584 -0.007 0.000 1.186 163 A CA 2.101 54.121 52.037 -0.028 0.000 0.624 163 A CB -0.885 18.080 19.000 -0.057 0.000 0.822 163 A HN 0.335 nan 8.150 nan 0.000 0.444 164 S N -0.300 115.415 115.700 0.026 0.000 2.359 164 S HA -0.112 4.370 4.470 0.021 0.000 0.224 164 S C 1.848 176.488 174.600 0.067 0.000 1.035 164 S CA 1.549 59.812 58.200 0.105 0.000 1.018 164 S CB -0.470 62.849 63.200 0.197 0.000 0.876 164 S HN 0.502 nan 8.310 nan 0.000 0.448 165 L N 0.921 122.156 121.223 0.020 0.000 2.056 165 L HA -0.085 4.267 4.340 0.021 0.000 0.207 165 L C 2.383 179.225 176.870 -0.048 0.000 1.078 165 L CA 1.214 56.040 54.840 -0.024 0.000 0.749 165 L CB -0.508 41.506 42.059 -0.075 0.000 0.901 165 L HN 0.249 nan 8.230 nan 0.000 0.433 166 K N -0.545 119.826 120.400 -0.049 0.000 2.211 166 K HA -0.163 4.169 4.320 0.021 0.000 0.203 166 K C 2.207 178.768 176.600 -0.065 0.000 1.050 166 K CA 0.695 56.951 56.287 -0.051 0.000 0.945 166 K CB 0.004 32.485 32.500 -0.031 0.000 0.732 166 K HN 0.222 nan 8.250 nan 0.000 0.451 167 Q N 0.348 120.104 119.800 -0.074 0.000 2.123 167 Q HA -0.022 4.331 4.340 0.021 0.000 0.199 167 Q C 2.003 177.885 176.000 -0.196 0.000 0.966 167 Q CA 1.399 57.107 55.803 -0.158 0.000 0.845 167 Q CB -0.008 28.617 28.738 -0.188 0.000 0.907 167 Q HN 0.292 nan 8.270 nan 0.000 0.439 168 A N 0.399 123.166 122.820 -0.087 0.000 1.873 168 A HA -0.136 4.197 4.320 0.021 0.000 0.215 168 A C 2.049 179.593 177.584 -0.067 0.000 1.186 168 A CA 1.034 53.045 52.037 -0.044 0.000 0.616 168 A CB -0.645 18.366 19.000 0.019 0.000 0.823 168 A HN 0.353 nan 8.150 nan 0.000 0.442 169 L N -0.217 120.968 121.223 -0.064 0.000 2.131 169 L HA -0.077 4.275 4.340 0.021 0.000 0.210 169 L C 2.629 179.464 176.870 -0.058 0.000 1.092 169 L CA 1.867 56.672 54.840 -0.060 0.000 0.759 169 L CB -0.678 41.344 42.059 -0.062 0.000 0.903 169 L HN 0.371 nan 8.230 nan 0.000 0.435 170 A N -1.560 121.218 122.820 -0.071 0.000 2.066 170 A HA -0.031 4.301 4.320 0.021 0.000 0.218 170 A C 2.170 179.715 177.584 -0.066 0.000 1.157 170 A CA 1.220 53.218 52.037 -0.065 0.000 0.670 170 A CB -0.399 18.555 19.000 -0.076 0.000 0.804 170 A HN 0.459 nan 8.150 nan 0.000 0.453 171 L N -1.372 119.804 121.223 -0.079 0.000 2.145 171 L HA 0.125 4.477 4.340 0.021 0.000 0.201 171 L C 0.415 177.258 176.870 -0.046 0.000 1.075 171 L CA 0.680 55.481 54.840 -0.064 0.000 0.773 171 L CB 0.009 42.023 42.059 -0.076 0.000 0.936 171 L HN 0.258 nan 8.230 nan 0.000 0.451 172 E N 0.449 120.618 120.200 -0.052 0.000 2.621 172 E HA 0.072 4.434 4.350 0.021 0.000 0.263 172 E C -1.260 175.317 176.600 -0.039 0.000 1.033 172 E CA -0.240 56.135 56.400 -0.042 0.000 0.778 172 E CB 1.230 30.898 29.700 -0.054 0.000 1.426 172 E HN -0.024 nan 8.360 nan 0.000 0.394 173 D N 3.296 123.678 120.400 -0.031 0.000 2.429 173 D HA 0.003 4.656 4.640 0.021 0.000 0.253 173 D C -0.359 175.928 176.300 -0.021 0.000 1.294 173 D CA 0.501 54.483 54.000 -0.029 0.000 1.063 173 D CB 0.188 40.974 40.800 -0.024 0.000 1.096 173 D HN 0.326 nan 8.370 nan 0.000 0.516 174 T N 0.566 115.106 114.554 -0.023 0.000 2.932 174 T HA 0.489 4.851 4.350 0.021 0.000 0.289 174 T C -1.954 172.740 174.700 -0.009 0.000 1.039 174 T CA -1.923 60.171 62.100 -0.011 0.000 1.024 174 T CB 2.195 71.059 68.868 -0.007 0.000 1.090 174 T HN -0.155 nan 8.240 nan 0.000 0.496 175 P HA -0.093 nan 4.420 nan 0.000 0.218 175 P C 1.360 178.671 177.300 0.019 0.000 1.148 175 P CA 1.013 64.121 63.100 0.013 0.000 0.822 175 P CB 0.170 31.885 31.700 0.026 0.000 0.784 176 E N -0.241 119.971 120.200 0.020 0.000 2.031 176 E HA -0.176 4.187 4.350 0.021 0.000 0.193 176 E C 1.792 178.390 176.600 -0.003 0.000 0.994 176 E CA 1.251 57.665 56.400 0.023 0.000 0.800 176 E CB -0.345 29.372 29.700 0.029 0.000 0.752 176 E HN 0.007 nan 8.360 nan 0.000 0.447 177 I N 1.382 121.938 120.570 -0.023 0.000 2.252 177 I HA -0.216 3.966 4.170 0.021 0.000 0.245 177 I C 2.399 178.467 176.117 -0.082 0.000 1.102 177 I CA 1.095 62.366 61.300 -0.048 0.000 1.385 177 I CB -1.312 36.657 38.000 -0.051 0.000 1.064 177 I HN 0.178 nan 8.210 nan 0.000 0.414 178 R N 0.592 121.045 120.500 -0.078 0.000 2.091 178 R HA -0.110 4.243 4.340 0.021 0.000 0.238 178 R C 2.387 178.580 176.300 -0.177 0.000 1.136 178 R CA 1.390 57.416 56.100 -0.122 0.000 0.959 178 R CB -1.320 28.930 30.300 -0.084 0.000 0.856 178 R HN 0.285 nan 8.270 nan 0.000 0.437 179 S N 0.657 116.296 115.700 -0.101 0.000 2.383 179 S HA -0.117 4.365 4.470 0.021 0.000 0.229 179 S C 1.985 176.505 174.600 -0.134 0.000 1.030 179 S CA 1.248 59.393 58.200 -0.093 0.000 1.002 179 S CB -0.131 63.123 63.200 0.090 0.000 0.829 179 S HN 0.486 nan 8.310 nan 0.000 0.467 180 A N 0.898 123.660 122.820 -0.096 0.000 1.873 180 A HA 0.012 4.344 4.320 0.021 0.000 0.215 180 A C 2.110 179.591 177.584 -0.172 0.000 1.186 180 A CA 1.502 53.485 52.037 -0.090 0.000 0.616 180 A CB -0.843 18.122 19.000 -0.058 0.000 0.823 180 A HN 0.519 nan 8.150 nan 0.000 0.442 181 L N -0.179 120.895 121.223 -0.248 0.000 2.012 181 L HA -0.121 4.231 4.340 0.021 0.000 0.210 181 L C 2.793 179.333 176.870 -0.549 0.000 1.073 181 L CA 2.181 56.765 54.840 -0.427 0.000 0.748 181 L CB -0.651 41.140 42.059 -0.446 0.000 0.891 181 L HN 0.367 nan 8.230 nan 0.000 0.431 182 A N -1.043 121.497 122.820 -0.467 0.000 1.908 182 A HA -0.237 4.096 4.320 0.021 0.000 0.218 182 A C 2.208 179.636 177.584 -0.259 0.000 1.181 182 A CA 1.845 53.610 52.037 -0.454 0.000 0.627 182 A CB -0.667 17.743 19.000 -0.983 0.000 0.818 182 A HN 0.526 nan 8.150 nan 0.000 0.445 183 E N -0.632 119.441 120.200 -0.211 0.000 2.085 183 E HA -0.194 4.168 4.350 0.021 0.000 0.194 183 E C 1.927 178.519 176.600 -0.013 0.000 0.994 183 E CA 1.290 57.664 56.400 -0.044 0.000 0.801 183 E CB -0.437 29.258 29.700 -0.008 0.000 0.743 183 E HN 0.504 nan 8.360 nan 0.000 0.453 184 L N 0.213 121.390 121.223 -0.075 0.000 2.275 184 L HA -0.145 4.208 4.340 0.021 0.000 0.215 184 L C 1.828 178.778 176.870 0.134 0.000 1.119 184 L CA 1.399 56.228 54.840 -0.018 0.000 0.790 184 L CB -0.412 41.586 42.059 -0.102 0.000 0.919 184 L HN 0.081 nan 8.230 nan 0.000 0.443 185 Y N -1.274 119.007 120.300 -0.032 0.000 2.475 185 Y HA 0.070 4.633 4.550 0.022 0.000 0.289 185 Y C 2.249 178.149 175.900 0.001 0.000 1.121 185 Y CA 0.233 58.320 58.100 -0.021 0.000 1.257 185 Y CB -0.358 38.079 38.460 -0.039 0.000 1.026 185 Y HN 0.136 nan 8.280 nan 0.000 0.555 186 L N -0.669 120.654 121.223 0.166 0.000 2.179 186 L HA -0.134 4.218 4.340 0.021 0.000 0.208 186 L C 2.431 179.360 176.870 0.098 0.000 1.096 186 L CA 1.345 56.259 54.840 0.123 0.000 0.779 186 L CB -0.494 41.640 42.059 0.124 0.000 0.922 186 L HN 0.205 nan 8.230 nan 0.000 0.443 187 S N -0.188 115.569 115.700 0.095 0.000 2.355 187 S HA -0.185 4.298 4.470 0.021 0.000 0.222 187 S C 1.947 176.591 174.600 0.073 0.000 1.031 187 S CA 0.931 59.177 58.200 0.078 0.000 0.993 187 S CB -0.422 62.822 63.200 0.072 0.000 0.859 187 S HN 0.309 nan 8.310 nan 0.000 0.453 188 M N 0.967 120.621 119.600 0.090 0.000 2.374 188 M HA 0.123 4.615 4.480 0.021 0.000 0.264 188 M C 1.860 178.182 176.300 0.037 0.000 1.067 188 M CA 1.178 56.517 55.300 0.065 0.000 1.103 188 M CB -0.481 32.169 32.600 0.083 0.000 1.402 188 M HN 0.722 nan 8.290 nan 0.000 0.444 189 G N 0.740 109.566 108.800 0.043 0.000 2.184 189 G HA2 -0.201 3.771 3.960 0.021 0.000 0.206 189 G HA3 -0.201 3.771 3.960 0.021 0.000 0.206 189 G C 0.022 174.924 174.900 0.005 0.000 0.995 189 G CA -0.536 44.579 45.100 0.025 0.000 0.651 189 G HN 0.421 nan 8.290 nan 0.000 0.511 190 R N 1.049 121.541 120.500 -0.014 0.000 2.608 190 R HA 0.490 4.842 4.340 0.021 0.000 0.277 190 R C 1.664 177.965 176.300 0.003 0.000 1.341 190 R CA -0.401 55.657 56.100 -0.070 0.000 1.199 190 R CB 0.113 30.257 30.300 -0.260 0.000 1.156 190 R HN 0.347 nan 8.270 nan 0.000 0.558 191 L N 0.840 122.079 121.223 0.026 0.000 2.005 191 L HA -0.186 4.166 4.340 0.021 0.000 0.207 191 L C 1.416 178.333 176.870 0.078 0.000 1.072 191 L CA 1.137 56.017 54.840 0.067 0.000 0.744 191 L CB -0.260 41.831 42.059 0.053 0.000 0.895 191 L HN 0.428 nan 8.230 nan 0.000 0.433 192 D N 0.529 120.954 120.400 0.042 0.000 2.106 192 D HA -0.222 4.431 4.640 0.021 0.000 0.191 192 D C 2.083 178.422 176.300 0.064 0.000 0.997 192 D CA 1.489 55.518 54.000 0.049 0.000 0.834 192 D CB -0.150 40.659 40.800 0.015 0.000 0.956 192 D HN 0.397 nan 8.370 nan 0.000 0.448 193 E N -0.111 120.096 120.200 0.011 0.000 2.347 193 E HA 0.011 4.373 4.350 0.021 0.000 0.196 193 E C 1.896 178.625 176.600 0.215 0.000 1.008 193 E CA 0.512 56.930 56.400 0.031 0.000 0.852 193 E CB 0.114 29.673 29.700 -0.236 0.000 0.783 193 E HN 0.199 nan 8.360 nan 0.000 0.505 194 A N 0.739 123.679 122.820 0.199 0.000 1.930 194 A HA -0.043 4.290 4.320 0.021 0.000 0.215 194 A C 2.064 179.744 177.584 0.160 0.000 1.176 194 A CA 0.549 52.697 52.037 0.184 0.000 0.632 194 A CB -0.250 18.855 19.000 0.175 0.000 0.819 194 A HN 0.118 nan 8.150 nan 0.000 0.445 195 L N -0.809 120.572 121.223 0.264 0.000 2.109 195 L HA -0.107 4.245 4.340 0.021 0.000 0.207 195 L C 3.029 180.068 176.870 0.282 0.000 1.086 195 L CA 0.875 55.969 54.840 0.424 0.000 0.760 195 L CB -0.488 41.793 42.059 0.371 0.000 0.910 195 L HN 0.420 nan 8.230 nan 0.000 0.437 196 A N -0.623 122.297 122.820 0.168 0.000 1.898 196 A HA -0.197 4.136 4.320 0.021 0.000 0.216 196 A C 2.264 179.877 177.584 0.048 0.000 1.181 196 A CA 1.157 53.252 52.037 0.097 0.000 0.620 196 A CB -0.326 18.724 19.000 0.084 0.000 0.819 196 A HN 0.340 nan 8.150 nan 0.000 0.442 197 Q N -1.248 118.574 119.800 0.038 0.000 2.124 197 Q HA -0.172 4.181 4.340 0.021 0.000 0.202 197 Q C 1.869 177.821 176.000 -0.080 0.000 0.977 197 Q CA 1.499 57.269 55.803 -0.055 0.000 0.850 197 Q CB -0.512 28.137 28.738 -0.149 0.000 0.901 197 Q HN 0.804 nan 8.270 nan 0.000 0.429 198 Y N 0.496 120.760 120.300 -0.060 0.000 2.242 198 Y HA -0.112 4.450 4.550 0.020 0.000 0.291 198 Y C 2.354 178.016 175.900 -0.396 0.000 1.137 198 Y CA 0.728 58.721 58.100 -0.178 0.000 1.181 198 Y CB -0.751 37.650 38.460 -0.098 0.000 0.989 198 Y HN 0.116 nan 8.280 nan 0.000 0.527 199 A N -0.075 122.589 122.820 -0.261 0.000 1.902 199 A HA -0.241 4.091 4.320 0.021 0.000 0.217 199 A C 2.219 179.718 177.584 -0.142 0.000 1.181 199 A CA 2.090 53.941 52.037 -0.309 0.000 0.623 199 A CB -0.545 18.372 19.000 -0.138 0.000 0.818 199 A HN 0.293 nan 8.150 nan 0.000 0.443 200 K N 0.285 120.640 120.400 -0.074 0.000 2.057 200 K HA 0.041 4.373 4.320 0.021 0.000 0.207 200 K C 1.934 178.511 176.600 -0.038 0.000 1.049 200 K CA 1.703 57.964 56.287 -0.043 0.000 0.931 200 K CB -0.613 31.870 32.500 -0.028 0.000 0.714 200 K HN 0.309 nan 8.250 nan 0.000 0.440 201 A N 0.458 123.258 122.820 -0.033 0.000 1.930 201 A HA -0.042 4.290 4.320 0.021 0.000 0.217 201 A C 2.167 179.743 177.584 -0.014 0.000 1.175 201 A CA 1.374 53.406 52.037 -0.007 0.000 0.627 201 A CB -0.572 18.450 19.000 0.036 0.000 0.815 201 A HN 0.325 nan 8.150 nan 0.000 0.443 202 L N -0.547 120.645 121.223 -0.051 0.000 2.217 202 L HA -0.090 4.262 4.340 0.021 0.000 0.211 202 L C 2.181 179.029 176.870 -0.036 0.000 1.107 202 L CA 0.688 55.494 54.840 -0.056 0.000 0.783 202 L CB -0.307 41.679 42.059 -0.123 0.000 0.919 202 L HN 0.287 nan 8.230 nan 0.000 0.442 203 E N 0.076 120.253 120.200 -0.038 0.000 2.274 203 E HA -0.160 4.202 4.350 0.021 0.000 0.194 203 E C 1.992 178.586 176.600 -0.010 0.000 0.996 203 E CA 0.797 57.185 56.400 -0.021 0.000 0.840 203 E CB -0.015 29.673 29.700 -0.019 0.000 0.772 203 E HN 0.615 nan 8.360 nan 0.000 0.491 204 Q N -0.436 119.358 119.800 -0.009 0.000 2.354 204 Q HA 0.219 4.571 4.340 0.021 0.000 0.203 204 Q C 0.424 176.426 176.000 0.004 0.000 0.933 204 Q CA 0.793 56.595 55.803 -0.002 0.000 0.901 204 Q CB 0.678 29.415 28.738 -0.001 0.000 1.007 204 Q HN 0.070 nan 8.270 nan 0.000 0.495 205 A N 1.277 124.099 122.820 0.004 0.000 3.307 205 A HA 0.254 4.586 4.320 0.021 0.000 0.289 205 A C -2.186 175.402 177.584 0.006 0.000 1.138 205 A CA -0.953 51.089 52.037 0.009 0.000 0.860 205 A CB 0.541 19.551 19.000 0.017 0.000 1.318 205 A HN -0.083 nan 8.150 nan 0.000 0.551 206 P HA -0.205 nan 4.420 nan 0.000 0.217 206 P C 0.751 178.057 177.300 0.009 0.000 1.148 206 P CA 1.362 64.464 63.100 0.004 0.000 0.828 206 P CB 0.219 31.922 31.700 0.005 0.000 0.783 207 K N -0.454 119.952 120.400 0.011 0.000 2.458 207 K HA 0.048 4.381 4.320 0.021 0.000 0.194 207 K C 0.577 177.185 176.600 0.014 0.000 1.024 207 K CA -0.156 56.138 56.287 0.012 0.000 1.108 207 K CB -0.116 32.391 32.500 0.011 0.000 0.846 207 K HN 0.054 nan 8.250 nan 0.000 0.518 208 D N 1.749 122.158 120.400 0.015 0.000 2.344 208 D HA 0.019 4.671 4.640 0.021 0.000 0.253 208 D C 0.955 177.265 176.300 0.016 0.000 1.255 208 D CA 0.101 54.112 54.000 0.019 0.000 0.894 208 D CB 0.691 41.505 40.800 0.024 0.000 1.067 208 D HN 0.062 nan 8.370 nan 0.000 0.492 209 L N 2.900 124.132 121.223 0.015 0.000 2.072 209 L HA -0.124 4.228 4.340 0.021 0.000 0.205 209 L C 1.980 178.856 176.870 0.009 0.000 1.079 209 L CA 0.869 55.716 54.840 0.011 0.000 0.752 209 L CB -0.272 41.792 42.059 0.009 0.000 0.906 209 L HN 0.408 nan 8.230 nan 0.000 0.436 210 D N 0.479 120.887 120.400 0.013 0.000 2.133 210 D HA -0.263 4.390 4.640 0.021 0.000 0.195 210 D C 2.081 178.384 176.300 0.005 0.000 0.997 210 D CA 1.176 55.184 54.000 0.014 0.000 0.840 210 D CB 0.048 40.865 40.800 0.029 0.000 0.947 210 D HN 0.074 nan 8.370 nan 0.000 0.452 211 L N 0.501 121.732 121.223 0.013 0.000 2.141 211 L HA 0.045 4.397 4.340 0.021 0.000 0.209 211 L C 2.162 179.008 176.870 -0.039 0.000 1.094 211 L CA 1.480 56.322 54.840 0.002 0.000 0.763 211 L CB -0.444 41.635 42.059 0.032 0.000 0.908 211 L HN 0.017 nan 8.230 nan 0.000 0.437 212 R N -1.684 118.814 120.500 -0.003 0.000 2.090 212 R HA -0.053 4.299 4.340 0.021 0.000 0.228 212 R C 2.085 178.382 176.300 -0.004 0.000 1.110 212 R CA 1.241 57.361 56.100 0.033 0.000 0.973 212 R CB -0.456 29.867 30.300 0.038 0.000 0.869 212 R HN 0.261 nan 8.270 nan 0.000 0.440 213 V N 1.297 121.193 119.914 -0.031 0.000 2.261 213 V HA -0.260 3.872 4.120 0.021 0.000 0.246 213 V C 2.285 178.321 176.094 -0.097 0.000 1.047 213 V CA 1.788 64.059 62.300 -0.047 0.000 1.015 213 V CB -0.521 31.286 31.823 -0.027 0.000 0.642 213 V HN 0.295 nan 8.190 nan 0.000 0.446 214 R N -1.065 119.348 120.500 -0.146 0.000 2.105 214 R HA -0.220 4.133 4.340 0.021 0.000 0.239 214 R C 2.355 178.359 176.300 -0.493 0.000 1.135 214 R CA 2.090 58.035 56.100 -0.258 0.000 0.967 214 R CB -0.594 29.556 30.300 -0.251 0.000 0.861 214 R HN 0.607 nan 8.270 nan 0.000 0.442 215 Y N 1.279 121.138 120.300 -0.734 0.000 2.200 215 Y HA -0.108 4.451 4.550 0.015 0.000 0.290 215 Y C 2.266 178.025 175.900 -0.235 0.000 1.137 215 Y CA 0.922 58.654 58.100 -0.612 0.000 1.163 215 Y CB -0.581 37.662 38.460 -0.362 0.000 0.988 215 Y HN 0.027 nan 8.280 nan 0.000 0.518 216 A N -0.745 121.938 122.820 -0.229 0.000 1.902 216 A HA -0.155 4.177 4.320 0.021 0.000 0.217 216 A C 2.448 179.929 177.584 -0.171 0.000 1.181 216 A CA 1.950 53.841 52.037 -0.244 0.000 0.623 216 A CB -1.120 17.801 19.000 -0.132 0.000 0.818 216 A HN 0.478 nan 8.150 nan 0.000 0.443 217 S N 0.017 115.646 115.700 -0.119 0.000 2.368 217 S HA -0.075 4.408 4.470 0.021 0.000 0.225 217 S C 2.299 176.876 174.600 -0.039 0.000 1.030 217 S CA 1.242 59.405 58.200 -0.062 0.000 0.999 217 S CB -0.486 62.694 63.200 -0.033 0.000 0.844 217 S HN 0.802 nan 8.310 nan 0.000 0.459 218 A N 1.530 124.331 122.820 -0.032 0.000 1.877 218 A HA 0.002 4.335 4.320 0.021 0.000 0.216 218 A C 2.104 179.685 177.584 -0.006 0.000 1.186 218 A CA 1.177 53.251 52.037 0.061 0.000 0.620 218 A CB -0.803 18.340 19.000 0.239 0.000 0.822 218 A HN 0.449 nan 8.150 nan 0.000 0.443 219 L N -0.548 120.597 121.223 -0.129 0.000 2.187 219 L HA -0.127 4.225 4.340 0.021 0.000 0.213 219 L C 2.126 178.944 176.870 -0.087 0.000 1.100 219 L CA 0.630 55.378 54.840 -0.153 0.000 0.765 219 L CB -0.387 41.483 42.059 -0.314 0.000 0.904 219 L HN 0.364 nan 8.230 nan 0.000 0.437 220 L N -0.177 121.001 121.223 -0.075 0.000 2.622 220 L HA -0.026 4.326 4.340 0.021 0.000 0.233 220 L C 0.801 177.660 176.870 -0.019 0.000 1.156 220 L CA 0.004 54.817 54.840 -0.045 0.000 0.866 220 L CB -0.247 41.788 42.059 -0.041 0.000 0.980 220 L HN 0.218 nan 8.230 nan 0.000 0.448 221 L N 0.000 121.218 121.223 -0.008 0.000 2.949 221 L HA 0.000 4.352 4.340 0.021 0.000 0.249 221 L CA 0.000 54.846 54.840 0.011 0.000 0.813 221 L CB 0.000 42.062 42.059 0.006 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502