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 3c92_1_S DATA FIRST_RESID 10 DATA SEQUENCE RAITVFSPDG RLFQVEYARE AVKKGSTALG MKFANGVLLI SDKKVRSRLI DATA SEQUENCE EQNSIEKIQL IDDYVAAVTS GLVADARVLV DFARISAQQE KVTYGSLVNI DATA SEQUENCE ENLVKRVADQ MQQYTQYGGV RPYGVSLIFA GIDQIGPRLF DCDPAGTINE DATA SEQUENCE YKATAIGSGK DAVVSFLERE YKENLPEKEA VTLGIKALKS SLEEGEELKA DATA SEQUENCE PEIASITVGN KYRIYDQEEV KKFL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.314 176.300 0.023 0.000 0.893 10 R CA 0.000 56.112 56.100 0.021 0.000 0.921 10 R CB 0.000 30.304 30.300 0.007 0.000 0.687 11 A N 0.150 122.990 122.820 0.032 0.000 3.089 11 A HA 0.491 4.810 4.320 -0.001 0.000 0.137 11 A C -0.401 177.200 177.584 0.029 0.000 1.386 11 A CA 0.844 52.900 52.037 0.030 0.000 1.843 11 A CB 0.096 19.118 19.000 0.036 0.000 1.765 11 A HN 0.283 nan 8.150 nan 0.000 0.779 12 I N -2.197 118.396 120.570 0.037 0.000 2.508 12 I HA 0.449 4.619 4.170 -0.001 0.000 0.317 12 I C -1.860 174.248 176.117 -0.015 0.000 2.274 12 I CA 0.724 62.030 61.300 0.010 0.000 0.988 12 I CB 0.720 38.715 38.000 -0.009 0.000 1.626 12 I HN 0.282 nan 8.210 nan 0.000 0.570 13 T N 3.103 117.624 114.554 -0.055 0.000 3.133 13 T HA 0.736 5.085 4.350 -0.001 0.000 0.368 13 T C -0.746 173.846 174.700 -0.180 0.000 1.190 13 T CA 0.019 62.048 62.100 -0.119 0.000 1.282 13 T CB 0.207 68.999 68.868 -0.126 0.000 1.042 13 T HN 1.139 nan 8.240 nan 0.000 0.536 14 V N -1.376 118.421 119.914 -0.195 0.000 3.202 14 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 14 V C -1.374 174.578 176.094 -0.237 0.000 1.283 14 V CA -1.634 60.521 62.300 -0.242 0.000 1.065 14 V CB 1.247 33.028 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.255 122.187 119.950 -0.031 0.000 2.427 15 F HA 0.652 5.178 4.527 -0.001 0.000 0.352 15 F C 1.309 177.104 175.800 -0.009 0.000 1.100 15 F CA 0.231 58.202 58.000 -0.048 0.000 1.191 15 F CB 1.361 40.331 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.944 118.754 115.700 0.182 0.000 2.614 16 S HA 0.297 4.767 4.470 -0.001 0.000 0.265 16 S C -1.971 172.713 174.600 0.140 0.000 1.303 16 S CA -1.161 57.157 58.200 0.196 0.000 1.000 16 S CB 0.962 64.299 63.200 0.229 0.000 0.935 16 S HN 0.395 nan 8.310 nan 0.000 0.551 17 P HA -0.059 nan 4.420 nan 0.000 0.226 17 P C 0.380 177.707 177.300 0.045 0.000 1.146 17 P CA 1.050 64.197 63.100 0.077 0.000 0.773 17 P CB -0.112 31.636 31.700 0.080 0.000 0.772 18 D N -2.906 117.524 120.400 0.049 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.899 177.179 176.300 -0.034 0.000 1.110 18 D CA 0.087 54.093 54.000 0.010 0.000 0.835 18 D CB -0.216 40.603 40.800 0.032 0.000 0.965 18 D HN 0.096 nan 8.370 nan 0.000 0.505 19 G N 1.368 110.149 108.800 -0.033 0.000 2.248 19 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.252 19 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.252 19 G C -0.217 174.689 174.900 0.009 0.000 1.085 19 G CA -0.407 44.659 45.100 -0.057 0.000 0.845 19 G HN 0.384 nan 8.290 nan 0.000 0.494 20 R N -1.056 119.421 120.500 -0.039 0.000 2.673 20 R HA 0.553 4.893 4.340 -0.001 0.000 0.281 20 R C -0.470 175.636 176.300 -0.323 0.000 0.991 20 R CA -1.156 54.808 56.100 -0.226 0.000 0.896 20 R CB 1.246 31.229 30.300 -0.528 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.080 125.128 121.223 -0.292 0.000 2.358 21 L HA 0.195 4.535 4.340 -0.001 0.000 0.274 21 L C 0.735 177.393 176.870 -0.354 0.000 1.136 21 L CA 0.103 54.759 54.840 -0.307 0.000 0.970 21 L CB -0.719 41.184 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.405 120.197 119.950 -0.263 0.000 2.154 22 F HA -0.256 4.271 4.527 -0.001 0.000 0.301 22 F C 2.347 177.676 175.800 -0.784 0.000 1.087 22 F CA 1.360 59.043 58.000 -0.530 0.000 1.274 22 F CB -0.150 38.539 39.000 -0.519 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.090 119.532 119.800 -0.296 0.000 2.096 23 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.616 176.000 -0.114 0.000 0.982 23 Q CA 1.409 57.101 55.803 -0.184 0.000 0.850 23 Q CB -1.106 27.594 28.738 -0.063 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.295 121.137 119.914 -0.120 0.000 2.515 24 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 24 V C 1.989 178.063 176.094 -0.033 0.000 1.058 24 V CA 1.538 63.804 62.300 -0.057 0.000 1.064 24 V CB -0.117 31.668 31.823 -0.064 0.000 0.675 24 V HN 0.315 nan 8.190 nan 0.000 0.461 25 E N -0.344 119.802 120.200 -0.090 0.000 2.015 25 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 25 E C 2.174 178.870 176.600 0.161 0.000 0.991 25 E CA 1.541 57.943 56.400 0.003 0.000 0.802 25 E CB -0.666 29.028 29.700 -0.010 0.000 0.759 25 E HN 0.671 nan 8.360 nan 0.000 0.447 26 Y N 1.124 121.481 120.300 0.095 0.000 2.193 26 Y HA -0.175 4.374 4.550 -0.001 0.000 0.285 26 Y C 2.471 178.397 175.900 0.043 0.000 1.166 26 Y CA 0.490 58.631 58.100 0.068 0.000 1.181 26 Y CB -1.444 37.054 38.460 0.064 0.000 0.976 26 Y HN 0.036 nan 8.280 nan 0.000 0.520 27 A N 0.496 123.431 122.820 0.191 0.000 1.858 27 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 27 A C 2.394 180.033 177.584 0.091 0.000 1.190 27 A CA 1.788 53.891 52.037 0.111 0.000 0.617 27 A CB -0.714 18.329 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.403 120.148 120.500 0.085 0.000 2.133 28 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 28 R C 2.059 178.401 176.300 0.070 0.000 1.151 28 R CA 1.479 57.620 56.100 0.068 0.000 0.971 28 R CB -0.413 29.925 30.300 0.063 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.737 120.995 120.200 0.097 0.000 2.049 29 E HA -0.215 4.134 4.350 -0.001 0.000 0.198 29 E C 2.115 178.745 176.600 0.050 0.000 1.007 29 E CA 1.630 58.076 56.400 0.077 0.000 0.809 29 E CB -0.464 29.290 29.700 0.091 0.000 0.749 29 E HN 0.394 nan 8.360 nan 0.000 0.450 30 A N 1.230 124.082 122.820 0.053 0.000 1.948 30 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 30 A C 2.559 180.158 177.584 0.024 0.000 1.177 30 A CA 2.427 54.484 52.037 0.034 0.000 0.636 30 A CB -0.942 18.080 19.000 0.038 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.024 117.906 119.914 0.027 0.000 2.548 31 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 31 V C 1.966 178.064 176.094 0.007 0.000 1.055 31 V CA 2.324 64.632 62.300 0.014 0.000 1.065 31 V CB -0.778 31.053 31.823 0.013 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.785 121.194 120.400 0.015 0.000 2.103 32 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 32 K C 1.983 178.586 176.600 0.005 0.000 1.048 32 K CA 1.903 58.196 56.287 0.011 0.000 0.930 32 K CB -0.268 32.244 32.500 0.020 0.000 0.716 32 K HN 0.507 nan 8.250 nan 0.000 0.444 33 K N 0.755 121.159 120.400 0.007 0.000 2.569 33 K HA 0.029 4.348 4.320 -0.001 0.000 0.193 33 K C 0.755 177.353 176.600 -0.003 0.000 1.026 33 K CA -0.025 56.263 56.287 0.002 0.000 1.093 33 K CB 0.364 32.867 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.257 109.053 108.800 -0.006 0.000 2.502 34 G HA2 0.146 4.106 3.960 -0.001 0.000 0.305 34 G HA3 0.146 4.106 3.960 -0.001 0.000 0.305 34 G C -0.447 174.442 174.900 -0.019 0.000 1.190 34 G CA -0.586 44.507 45.100 -0.013 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.542 114.144 115.700 -0.024 0.000 2.587 35 S HA 0.324 4.794 4.470 -0.001 0.000 0.260 35 S C 0.634 175.213 174.600 -0.036 0.000 1.353 35 S CA 0.216 58.400 58.200 -0.028 0.000 0.995 35 S CB 0.653 63.835 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.120 115.651 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 36 T C -0.639 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.010 62.061 62.100 -0.048 0.000 1.028 36 T CB 0.600 69.444 68.868 -0.040 0.000 0.951 36 T HN 0.949 nan 8.240 nan 0.000 0.460 37 A N 3.900 126.673 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.191 4.320 -0.001 0.000 0.293 37 A C -1.330 176.189 177.584 -0.109 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.196 20.138 19.000 -0.096 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.912 119.242 121.223 -0.115 0.000 2.801 38 L HA 1.071 5.410 4.340 -0.001 0.000 0.264 38 L C -0.177 176.624 176.870 -0.115 0.000 1.086 38 L CA -0.349 54.414 54.840 -0.129 0.000 0.920 38 L CB 1.550 43.532 42.059 -0.129 0.000 1.529 38 L HN 1.642 nan 8.230 nan 0.000 0.399 39 G N 0.255 108.985 108.800 -0.117 0.000 2.623 39 G HA2 0.724 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.724 4.683 3.960 -0.001 0.000 0.290 39 G C -1.557 173.298 174.900 -0.075 0.000 1.437 39 G CA -0.355 44.700 45.100 -0.075 0.000 0.798 39 G HN 1.180 nan 8.290 nan 0.000 0.488 40 M N -0.914 118.678 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.058 4.480 -0.001 0.000 0.281 40 M C -1.618 174.717 176.300 0.058 0.000 1.166 40 M CA -1.075 54.224 55.300 -0.002 0.000 0.875 40 M CB 1.891 34.530 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.432 121.851 120.400 0.031 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.151 0.000 1.008 41 K CA -0.230 56.034 56.287 -0.038 0.000 0.937 41 K CB 0.859 33.339 32.500 -0.035 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.174 118.825 119.950 0.081 0.000 3.205 42 F HA 0.607 5.133 4.527 -0.001 0.000 0.336 42 F C 1.161 176.982 175.800 0.034 0.000 1.255 42 F CA -0.725 57.314 58.000 0.066 0.000 0.998 42 F CB -0.337 38.688 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.784 123.996 122.820 0.653 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.161 178.849 177.584 0.173 0.000 1.793 43 A CA 2.854 55.115 52.037 0.372 0.000 0.813 43 A CB -1.632 17.602 19.000 0.390 0.000 0.841 43 A HN 0.847 nan 8.150 nan 0.000 0.491 44 N N -1.817 116.971 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.150 175.263 175.510 -0.162 0.000 1.600 44 N CA 0.284 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.692 39.208 38.487 0.049 0.000 1.412 44 N HN 0.754 nan 8.380 nan 0.000 0.489 45 G N -0.274 108.190 108.800 -0.560 0.000 2.578 45 G HA2 0.514 4.474 3.960 -0.001 0.000 0.302 45 G HA3 0.514 4.474 3.960 -0.001 0.000 0.302 45 G C -2.046 172.164 174.900 -1.151 0.000 1.243 45 G CA -0.267 44.395 45.100 -0.730 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.181 119.198 119.914 -0.893 0.000 3.120 46 V HA 0.830 4.949 4.120 -0.001 0.000 0.303 46 V C -1.520 174.505 176.094 -0.115 0.000 1.238 46 V CA -0.429 61.556 62.300 -0.524 0.000 1.008 46 V CB 1.874 33.558 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.665 124.959 121.223 0.119 0.000 2.350 47 L HA 0.938 5.278 4.340 -0.001 0.000 0.260 47 L C -1.937 174.980 176.870 0.079 0.000 1.015 47 L CA -0.797 54.153 54.840 0.183 0.000 0.821 47 L CB 2.137 44.331 42.059 0.225 0.000 1.370 47 L HN 0.626 nan 8.230 nan 0.000 0.416 48 L N 2.761 124.010 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.126 175.689 176.870 -0.093 0.000 0.997 48 L CA -0.353 54.474 54.840 -0.020 0.000 0.818 48 L CB 1.968 44.025 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.986 122.490 120.570 -0.109 0.000 2.649 49 I HA 0.654 4.824 4.170 -0.001 0.000 0.289 49 I C -1.401 174.651 176.117 -0.110 0.000 1.222 49 I CA 0.160 61.380 61.300 -0.134 0.000 1.046 49 I CB 2.109 40.010 38.000 -0.165 0.000 1.272 49 I HN 0.478 nan 8.210 nan 0.000 0.425 50 S N 4.723 120.364 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.033 4.470 -0.001 0.000 0.293 50 S C -1.325 173.235 174.600 -0.067 0.000 1.089 50 S CA -0.600 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.214 64.368 63.200 -0.076 0.000 1.062 50 S HN 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.559 122.925 120.400 -0.057 0.000 2.336 51 D HA 0.159 4.798 4.640 -0.001 0.000 0.249 51 D C -0.373 175.907 176.300 -0.034 0.000 1.213 51 D CA 0.059 54.034 54.000 -0.042 0.000 0.870 51 D CB 0.518 41.295 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.091 124.475 120.400 -0.028 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.277 176.315 176.600 -0.014 0.000 1.119 52 K CA -0.467 55.807 56.287 -0.021 0.000 0.991 52 K CB 0.112 32.601 32.500 -0.017 0.000 1.522 52 K HN 0.240 nan 8.250 nan 0.000 0.405 53 K N 2.681 123.073 120.400 -0.014 0.000 2.284 53 K HA 0.142 4.461 4.320 -0.001 0.000 0.287 53 K C -0.530 176.066 176.600 -0.007 0.000 1.081 53 K CA -0.373 55.909 56.287 -0.009 0.000 0.910 53 K CB 1.650 34.144 32.500 -0.010 0.000 1.088 53 K HN 0.194 nan 8.250 nan 0.000 0.478 54 V N 3.225 123.136 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.508 4.120 -0.001 0.000 0.315 54 V C 0.387 176.481 176.094 -0.002 0.000 1.064 54 V CA -0.318 61.980 62.300 -0.003 0.000 0.979 54 V CB 1.761 33.584 31.823 -0.001 0.000 1.039 54 V HN 0.799 nan 8.190 nan 0.000 0.452 55 R N 2.482 122.981 120.500 -0.001 0.000 1.747 55 R HA 0.429 4.768 4.340 -0.001 0.000 0.136 55 R C 1.025 177.325 176.300 0.000 0.000 2.116 55 R CA 1.007 57.106 56.100 -0.001 0.000 1.739 55 R CB -0.579 29.720 30.300 -0.001 0.000 1.333 55 R HN 0.737 nan 8.270 nan 0.000 0.480 56 S N 0.221 115.921 115.700 0.000 0.000 2.576 56 S HA 0.039 4.508 4.470 -0.001 0.000 0.272 56 S C 0.848 175.449 174.600 0.001 0.000 1.352 56 S CA -0.103 58.098 58.200 0.001 0.000 1.021 56 S CB 0.464 63.664 63.200 0.000 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.857 122.358 120.500 0.002 0.000 2.193 57 R HA 0.050 4.389 4.340 -0.001 0.000 0.213 57 R C 1.316 177.617 176.300 0.002 0.000 1.055 57 R CA 0.541 56.642 56.100 0.002 0.000 0.995 57 R CB -0.327 29.975 30.300 0.002 0.000 0.893 57 R HN 0.443 nan 8.270 nan 0.000 0.459 58 L N 0.768 121.992 121.223 0.002 0.000 2.551 58 L HA 0.034 4.373 4.340 -0.001 0.000 0.228 58 L C 0.687 177.558 176.870 0.001 0.000 1.153 58 L CA 0.784 55.624 54.840 0.001 0.000 0.851 58 L CB -0.307 41.753 42.059 0.001 0.000 0.959 58 L HN 0.070 nan 8.230 nan 0.000 0.451 59 I N -0.002 120.568 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.279 176.117 0.001 0.000 1.047 59 I CA -0.091 61.210 61.300 0.001 0.000 1.374 59 I CB 0.672 38.672 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.050 125.251 120.200 0.001 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.412 176.600 0.002 0.000 1.508 60 E CA -0.166 56.235 56.400 0.002 0.000 1.774 60 E CB -0.153 29.549 29.700 0.002 0.000 1.460 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 Q N -0.129 119.672 119.800 0.002 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.258 177.259 176.000 0.002 0.000 0.608 61 Q CA 2.039 57.844 55.803 0.003 0.000 0.954 61 Q CB -1.354 27.387 28.738 0.005 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.673 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.299 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.433 55.485 53.050 0.003 0.000 0.880 62 N CB -0.453 38.038 38.487 0.007 0.000 1.018 62 N HN 0.540 nan 8.380 nan 0.000 0.443 63 S N 0.662 116.362 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.338 4.470 -0.001 0.000 0.238 63 S C 1.411 176.008 174.600 -0.005 0.000 1.028 63 S CA 0.701 58.899 58.200 -0.002 0.000 1.000 63 S CB -0.303 62.897 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.671 123.237 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.456 175.652 176.117 -0.015 0.000 1.085 64 I CA -0.230 61.064 61.300 -0.010 0.000 1.677 64 I CB -0.206 37.789 38.000 -0.009 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.831 124.021 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.378 4.350 -0.001 0.000 0.272 65 E C 0.414 176.994 176.600 -0.035 0.000 1.043 65 E CA 0.160 56.545 56.400 -0.025 0.000 0.895 65 E CB 1.147 30.832 29.700 -0.025 0.000 1.011 65 E HN 0.554 nan 8.360 nan 0.000 0.432 66 K N 2.072 122.446 120.400 -0.043 0.000 2.242 66 K HA 0.219 4.538 4.320 -0.001 0.000 0.200 66 K C 0.777 177.333 176.600 -0.073 0.000 1.050 66 K CA 0.336 56.590 56.287 -0.054 0.000 0.981 66 K CB 0.486 32.954 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.621 123.144 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.229 4.170 -0.001 0.000 0.291 67 I C -0.379 175.673 176.117 -0.107 0.000 1.031 67 I CA -0.123 61.113 61.300 -0.106 0.000 1.293 67 I CB 1.025 38.958 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.975 125.708 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.996 174.937 176.000 -0.112 0.000 1.054 68 Q CA -0.886 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.151 31.856 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.682 123.847 121.223 -0.098 0.000 2.350 69 L HA 0.275 4.615 4.340 -0.001 0.000 0.275 69 L C 0.732 177.591 176.870 -0.018 0.000 1.099 69 L CA 0.076 54.859 54.840 -0.095 0.000 0.808 69 L CB 0.744 42.755 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.560 121.142 120.570 0.020 0.000 3.339 70 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 70 I C -0.131 176.018 176.117 0.054 0.000 1.201 70 I CA 0.347 61.678 61.300 0.052 0.000 1.434 70 I CB 0.474 38.532 38.000 0.096 0.000 1.152 70 I HN 0.692 nan 8.210 nan 0.000 0.443 71 D N -1.278 119.172 120.400 0.083 0.000 2.728 71 D HA -0.003 4.637 4.640 -0.001 0.000 0.249 71 D C -0.247 176.165 176.300 0.186 0.000 1.225 71 D CA -0.472 53.601 54.000 0.121 0.000 0.748 71 D CB 0.711 41.584 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.344 120.874 120.400 0.216 0.000 2.332 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.209 72 D C 0.453 176.843 176.300 0.150 0.000 0.988 72 D CA 1.480 55.587 54.000 0.179 0.000 0.912 72 D CB -0.001 40.891 40.800 0.153 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.048 119.361 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.271 176.343 175.900 0.287 0.000 1.146 73 Y CA -0.439 57.776 58.100 0.192 0.000 1.230 73 Y CB 1.141 39.651 38.460 0.083 0.000 1.214 73 Y HN -0.267 nan 8.280 nan 0.000 0.526 74 V N 0.308 120.492 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.372 174.835 176.094 0.188 0.000 1.097 74 V CA -0.609 61.921 62.300 0.383 0.000 0.906 74 V CB 1.192 33.166 31.823 0.253 0.000 1.015 74 V HN 0.078 nan 8.190 nan 0.000 0.427 75 A N 5.053 127.928 122.820 0.091 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.350 177.233 177.584 -0.002 0.000 1.147 75 A CA -0.208 51.734 52.037 -0.158 0.000 0.775 75 A CB 2.086 20.676 19.000 -0.684 0.000 1.340 75 A HN 2.376 nan 8.150 nan 0.000 0.427 76 A N -0.632 122.139 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 76 A C -1.490 175.973 177.584 -0.201 0.000 1.072 76 A CA -0.330 51.599 52.037 -0.180 0.000 0.691 76 A CB 1.366 20.172 19.000 -0.323 0.000 1.291 76 A HN 2.118 nan 8.150 nan 0.000 0.404 77 V N 0.472 120.243 119.914 -0.239 0.000 2.789 77 V HA 0.860 4.979 4.120 -0.001 0.000 0.311 77 V C -0.293 175.677 176.094 -0.207 0.000 1.073 77 V CA 0.256 62.447 62.300 -0.182 0.000 0.921 77 V CB 2.102 33.840 31.823 -0.142 0.000 1.009 77 V HN 1.316 nan 8.190 nan 0.000 0.426 78 T N 3.542 118.005 114.554 -0.152 0.000 2.930 78 T HA 0.720 5.070 4.350 -0.001 0.000 0.290 78 T C -1.110 173.536 174.700 -0.090 0.000 1.052 78 T CA -0.181 61.839 62.100 -0.134 0.000 1.017 78 T CB 1.715 70.513 68.868 -0.116 0.000 1.137 78 T HN 1.034 nan 8.240 nan 0.000 0.511 79 S N 0.767 116.424 115.700 -0.072 0.000 2.603 79 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 79 S C -0.226 174.358 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.632 63.801 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.097 111.888 108.800 -0.015 0.000 2.260 80 G HA2 0.081 4.041 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.041 3.960 -0.001 0.000 0.250 80 G C -1.752 173.150 174.900 0.005 0.000 1.340 80 G CA -0.938 44.162 45.100 0.001 0.000 1.056 80 G HN 0.750 nan 8.290 nan 0.000 0.471 81 L N 2.136 123.368 121.223 0.015 0.000 2.597 81 L HA 0.099 4.439 4.340 -0.001 0.000 0.271 81 L C 2.431 179.310 176.870 0.015 0.000 1.157 81 L CA 0.948 55.797 54.840 0.015 0.000 0.928 81 L CB 0.210 42.281 42.059 0.021 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.004 125.923 119.914 0.007 0.000 2.250 82 V HA -0.373 3.746 4.120 -0.001 0.000 0.250 82 V C 2.340 178.442 176.094 0.014 0.000 1.060 82 V CA 2.456 64.758 62.300 0.004 0.000 1.030 82 V CB -0.129 31.695 31.823 0.000 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.381 122.450 122.820 0.018 0.000 1.859 83 A HA -0.319 4.001 4.320 -0.001 0.000 0.217 83 A C 1.926 179.538 177.584 0.046 0.000 1.198 83 A CA 2.487 54.540 52.037 0.027 0.000 0.629 83 A CB -1.243 17.770 19.000 0.022 0.000 0.830 83 A HN 0.673 nan 8.150 nan 0.000 0.446 84 D N -0.192 120.243 120.400 0.059 0.000 2.133 84 D HA -0.072 4.567 4.640 -0.001 0.000 0.195 84 D C 2.185 178.538 176.300 0.088 0.000 0.997 84 D CA 1.647 55.720 54.000 0.121 0.000 0.840 84 D CB -0.366 40.515 40.800 0.136 0.000 0.947 84 D HN 0.466 nan 8.370 nan 0.000 0.452 85 A N 0.582 123.426 122.820 0.040 0.000 1.877 85 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 85 A C 2.142 179.731 177.584 0.007 0.000 1.186 85 A CA 1.763 53.803 52.037 0.005 0.000 0.620 85 A CB -0.550 18.443 19.000 -0.012 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.427 120.083 120.500 0.017 0.000 2.103 86 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 86 R C 2.107 178.430 176.300 0.038 0.000 1.132 86 R CA 2.178 58.291 56.100 0.022 0.000 0.925 86 R CB -0.806 29.508 30.300 0.023 0.000 0.842 86 R HN 0.338 nan 8.270 nan 0.000 0.430 87 V N 0.972 120.918 119.914 0.053 0.000 2.380 87 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 87 V C 2.120 178.249 176.094 0.059 0.000 1.063 87 V CA 1.946 64.290 62.300 0.072 0.000 1.055 87 V CB -0.343 31.542 31.823 0.103 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.623 120.595 121.223 -0.009 0.000 2.217 88 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 88 L C 2.321 179.240 176.870 0.081 0.000 1.107 88 L CA 1.775 56.568 54.840 -0.079 0.000 0.783 88 L CB -0.349 41.579 42.059 -0.218 0.000 0.919 88 L HN 0.232 nan 8.230 nan 0.000 0.442 89 V N -0.735 119.221 119.914 0.070 0.000 2.244 89 V HA -0.263 3.857 4.120 -0.001 0.000 0.244 89 V C 2.177 178.330 176.094 0.097 0.000 1.042 89 V CA 1.876 64.230 62.300 0.090 0.000 1.006 89 V CB -0.556 31.292 31.823 0.041 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.446 90 D N -0.505 119.943 120.400 0.080 0.000 2.158 90 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 90 D C 1.896 178.236 176.300 0.067 0.000 0.995 90 D CA 1.448 55.486 54.000 0.064 0.000 0.846 90 D CB -0.265 40.572 40.800 0.062 0.000 0.941 90 D HN 0.454 nan 8.370 nan 0.000 0.456 91 F N 1.706 121.650 119.950 -0.011 0.000 2.069 91 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 91 F C 2.232 178.020 175.800 -0.020 0.000 1.113 91 F CA 1.863 59.850 58.000 -0.020 0.000 1.214 91 F CB -0.371 38.597 39.000 -0.052 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.584 123.403 122.820 -0.001 0.000 1.940 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 92 A C 2.336 179.832 177.584 -0.146 0.000 1.176 92 A CA 1.786 53.765 52.037 -0.097 0.000 0.631 92 A CB -0.799 18.262 19.000 0.101 0.000 0.814 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 R N -0.258 120.200 120.500 -0.069 0.000 2.082 93 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 93 R C 2.298 178.535 176.300 -0.106 0.000 1.136 93 R CA 1.957 58.023 56.100 -0.057 0.000 0.935 93 R CB -0.704 29.585 30.300 -0.018 0.000 0.842 93 R HN 0.821 nan 8.270 nan 0.000 0.430 94 I N -1.860 118.621 120.570 -0.147 0.000 2.315 94 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 94 I C 2.315 178.296 176.117 -0.225 0.000 1.117 94 I CA 1.743 62.950 61.300 -0.155 0.000 1.404 94 I CB -0.376 37.541 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.223 116.687 115.700 -0.393 0.000 2.383 95 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 95 S C 2.216 176.681 174.600 -0.226 0.000 1.030 95 S CA 1.417 59.370 58.200 -0.413 0.000 1.002 95 S CB -0.470 62.328 63.200 -0.671 0.000 0.829 95 S HN 0.709 nan 8.310 nan 0.000 0.467 96 A N 1.264 123.975 122.820 -0.182 0.000 1.858 96 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 96 A C 2.218 179.756 177.584 -0.076 0.000 1.190 96 A CA 1.512 53.483 52.037 -0.111 0.000 0.617 96 A CB -0.857 18.099 19.000 -0.075 0.000 0.827 96 A HN 0.529 nan 8.150 nan 0.000 0.443 97 Q N -0.077 119.680 119.800 -0.071 0.000 2.112 97 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 97 Q C 2.179 178.155 176.000 -0.040 0.000 0.987 97 Q CA 2.049 57.824 55.803 -0.046 0.000 0.858 97 Q CB -0.639 28.073 28.738 -0.045 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.268 120.032 119.800 -0.060 0.000 2.045 98 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 98 Q C 2.095 178.098 176.000 0.005 0.000 0.991 98 Q CA 1.658 57.438 55.803 -0.039 0.000 0.851 98 Q CB -0.196 28.505 28.738 -0.062 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.891 121.096 120.200 0.008 0.000 2.110 99 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 99 E C 1.720 178.382 176.600 0.103 0.000 0.988 99 E CA 1.081 57.532 56.400 0.086 0.000 0.804 99 E CB 0.176 29.876 29.700 0.000 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.018 120.436 120.400 0.030 0.000 2.026 100 K HA -0.121 4.199 4.320 -0.001 0.000 0.208 100 K C 2.187 178.803 176.600 0.027 0.000 1.048 100 K CA 1.351 57.651 56.287 0.021 0.000 0.929 100 K CB -0.320 32.176 32.500 -0.006 0.000 0.713 100 K HN 0.089 nan 8.250 nan 0.000 0.439 101 V N 1.476 121.396 119.914 0.010 0.000 2.759 101 V HA -0.212 3.908 4.120 -0.001 0.000 0.256 101 V C 2.427 178.505 176.094 -0.027 0.000 1.080 101 V CA 2.385 64.680 62.300 -0.008 0.000 1.101 101 V CB -0.254 31.558 31.823 -0.018 0.000 0.698 101 V HN 0.583 nan 8.190 nan 0.000 0.477 102 T N -2.325 112.213 114.554 -0.026 0.000 2.925 102 T HA -0.097 4.252 4.350 -0.001 0.000 0.245 102 T C 1.711 176.288 174.700 -0.204 0.000 1.025 102 T CA 1.322 63.335 62.100 -0.145 0.000 1.149 102 T CB -0.464 68.265 68.868 -0.232 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.244 121.524 120.300 -0.034 0.000 2.517 103 Y HA 0.387 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.282 178.161 175.900 -0.034 0.000 1.125 103 Y CA 0.291 58.371 58.100 -0.033 0.000 1.283 103 Y CB -0.037 38.401 38.460 -0.037 0.000 1.042 103 Y HN 0.545 nan 8.280 nan 0.000 0.547 104 G N -0.266 108.594 108.800 0.100 0.000 2.199 104 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G C 0.247 175.162 174.900 0.025 0.000 0.982 104 G CA 0.315 45.441 45.100 0.042 0.000 0.632 104 G HN 0.440 nan 8.290 nan 0.000 0.529 105 S N -1.171 114.553 115.700 0.039 0.000 2.570 105 S HA 0.471 4.940 4.470 -0.001 0.000 0.286 105 S C -1.017 173.556 174.600 -0.044 0.000 1.143 105 S CA -0.248 57.940 58.200 -0.021 0.000 0.921 105 S CB 1.050 64.227 63.200 -0.039 0.000 1.108 105 S HN 1.546 nan 8.310 nan 0.000 0.456 106 L N 7.277 128.456 121.223 -0.073 0.000 2.415 106 L HA 0.411 4.750 4.340 -0.001 0.000 0.269 106 L C 1.190 177.998 176.870 -0.102 0.000 1.244 106 L CA 0.550 55.336 54.840 -0.090 0.000 1.113 106 L CB -0.040 41.972 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.282 124.125 119.914 -0.117 0.000 2.307 107 V HA -0.029 4.090 4.120 -0.001 0.000 0.245 107 V C 0.904 176.946 176.094 -0.086 0.000 1.045 107 V CA 1.349 63.588 62.300 -0.103 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.114 0.000 0.651 107 V HN 0.910 nan 8.190 nan 0.000 0.449 108 N N 0.060 118.696 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.964 4.740 -0.001 0.000 0.261 108 N C 0.438 175.892 175.510 -0.093 0.000 0.979 108 N CA -0.135 52.868 53.050 -0.079 0.000 0.930 108 N CB 1.382 39.818 38.487 -0.085 0.000 1.172 108 N HN 0.459 nan 8.380 nan 0.000 0.499 109 I N 2.720 123.264 120.570 -0.044 0.000 2.394 109 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 109 I C 1.916 177.906 176.117 -0.211 0.000 1.136 109 I CA 1.285 62.545 61.300 -0.066 0.000 1.425 109 I CB 0.167 38.204 38.000 0.062 0.000 1.079 109 I HN 0.693 nan 8.210 nan 0.000 0.425 110 E N 1.041 121.105 120.200 -0.226 0.000 2.114 110 E HA -0.347 4.002 4.350 -0.001 0.000 0.199 110 E C 1.934 178.261 176.600 -0.456 0.000 1.008 110 E CA 1.780 57.832 56.400 -0.580 0.000 0.810 110 E CB -0.351 29.186 29.700 -0.272 0.000 0.739 110 E HN 0.598 nan 8.360 nan 0.000 0.456 111 N N 0.342 118.878 118.700 -0.275 0.000 2.120 111 N HA -0.176 4.563 4.740 -0.001 0.000 0.188 111 N C 2.156 177.517 175.510 -0.248 0.000 1.024 111 N CA 1.134 54.049 53.050 -0.226 0.000 0.852 111 N CB -0.147 38.232 38.487 -0.180 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.246 122.304 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.360 178.978 176.870 -0.419 0.000 1.073 112 L CA 1.444 56.102 54.840 -0.302 0.000 0.748 112 L CB -1.089 40.793 42.059 -0.295 0.000 0.891 112 L HN 0.002 nan 8.230 nan 0.000 0.431 113 V N -0.490 119.070 119.914 -0.589 0.000 2.343 113 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 113 V C 2.669 178.561 176.094 -0.337 0.000 1.051 113 V CA 2.170 64.064 62.300 -0.677 0.000 1.036 113 V CB -0.410 31.000 31.823 -0.689 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 K N -0.456 119.770 120.400 -0.290 0.000 2.044 114 K HA -0.268 4.051 4.320 -0.001 0.000 0.210 114 K C 2.410 178.963 176.600 -0.077 0.000 1.049 114 K CA 2.208 58.400 56.287 -0.157 0.000 0.927 114 K CB -0.327 32.087 32.500 -0.143 0.000 0.713 114 K HN 0.440 nan 8.250 nan 0.000 0.443 115 R N 0.758 121.217 120.500 -0.068 0.000 2.080 115 R HA -0.138 4.202 4.340 -0.001 0.000 0.236 115 R C 2.267 178.655 176.300 0.147 0.000 1.137 115 R CA 1.494 57.622 56.100 0.048 0.000 0.943 115 R CB -0.501 29.828 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.784 120.782 119.914 0.139 0.000 2.490 116 V HA -0.193 3.926 4.120 -0.001 0.000 0.250 116 V C 2.138 178.231 176.094 -0.002 0.000 1.061 116 V CA 2.085 64.488 62.300 0.170 0.000 1.064 116 V CB -0.373 31.548 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.354 122.465 122.820 -0.001 0.000 1.877 117 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 117 A C 1.958 179.547 177.584 0.009 0.000 1.186 117 A CA 1.981 54.023 52.037 0.008 0.000 0.620 117 A CB -0.810 18.196 19.000 0.009 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.693 119.717 120.400 0.017 0.000 2.149 118 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 118 D C 2.075 178.402 176.300 0.046 0.000 0.990 118 D CA 1.122 55.146 54.000 0.040 0.000 0.839 118 D CB -0.317 40.512 40.800 0.048 0.000 0.948 118 D HN 0.340 nan 8.370 nan 0.000 0.460 119 Q N 0.017 119.799 119.800 -0.030 0.000 2.045 119 Q HA -0.121 4.219 4.340 -0.001 0.000 0.206 119 Q C 2.269 178.297 176.000 0.046 0.000 0.991 119 Q CA 1.193 56.930 55.803 -0.111 0.000 0.851 119 Q CB -0.272 28.128 28.738 -0.563 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.003 119.572 119.600 -0.041 0.000 2.175 120 M HA -0.172 4.308 4.480 -0.001 0.000 0.264 120 M C 2.184 178.597 176.300 0.187 0.000 1.063 120 M CA 1.304 56.652 55.300 0.079 0.000 1.119 120 M CB -0.346 32.248 32.600 -0.009 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.087 120.963 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.134 4.340 -0.001 0.000 0.203 121 Q C 1.747 177.835 176.000 0.147 0.000 0.976 121 Q CA 1.737 57.606 55.803 0.110 0.000 0.858 121 Q CB -0.189 28.591 28.738 0.071 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.433 122 Q N -0.819 119.122 119.800 0.234 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.584 177.733 176.000 0.249 0.000 0.984 122 Q CA 1.530 57.500 55.803 0.279 0.000 0.846 122 Q CB -0.149 28.768 28.738 0.299 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.150 120.224 120.300 0.123 0.000 2.680 123 Y HA -0.078 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.156 178.057 175.900 0.001 0.000 1.166 123 Y CA 0.798 58.936 58.100 0.063 0.000 1.344 123 Y CB -0.259 38.207 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.426 114.199 114.554 0.119 0.000 3.023 124 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 124 T C 1.685 176.319 174.700 -0.110 0.000 1.093 124 T CA 1.557 63.657 62.100 -0.000 0.000 1.129 124 T CB -0.020 68.846 68.868 -0.003 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.335 118.370 119.800 -0.159 0.000 2.215 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.257 125 Q C 0.119 175.913 176.000 -0.344 0.000 0.792 125 Q CA -0.177 55.451 55.803 -0.291 0.000 0.958 125 Q CB -0.125 28.394 28.738 -0.366 0.000 1.158 125 Q HN 0.352 nan 8.270 nan 0.000 0.490 126 Y N 3.135 123.371 120.300 -0.107 0.000 3.180 126 Y HA 0.256 4.805 4.550 -0.001 0.000 0.386 126 Y C 1.616 177.443 175.900 -0.121 0.000 1.054 126 Y CA 0.988 59.011 58.100 -0.128 0.000 2.020 126 Y CB -0.629 37.720 38.460 -0.185 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.877 109.671 108.800 -0.010 0.000 2.685 127 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G C 1.207 176.100 174.900 -0.011 0.000 1.271 127 G CA -0.037 45.056 45.100 -0.011 0.000 1.003 127 G HN 0.862 nan 8.290 nan 0.000 0.549 128 G N -0.277 108.518 108.800 -0.009 0.000 2.641 128 G HA2 0.497 4.457 3.960 -0.001 0.000 0.278 128 G HA3 0.497 4.457 3.960 -0.001 0.000 0.278 128 G C -0.176 174.712 174.900 -0.019 0.000 0.655 128 G CA 1.309 46.401 45.100 -0.013 0.000 2.105 128 G HN 1.807 nan 8.290 nan 0.000 0.558 129 V N 1.607 121.516 119.914 -0.008 0.000 2.915 129 V HA 0.361 4.481 4.120 -0.001 0.000 0.273 129 V C -0.306 175.820 176.094 0.053 0.000 1.538 129 V CA -1.221 61.090 62.300 0.019 0.000 0.946 129 V CB 1.726 33.535 31.823 -0.022 0.000 1.183 129 V HN 0.719 nan 8.190 nan 0.000 0.446 130 R N 6.476 126.997 120.500 0.034 0.000 2.438 130 R HA 0.491 4.831 4.340 -0.001 0.000 0.287 130 R C -2.348 173.928 176.300 -0.040 0.000 1.077 130 R CA -0.984 55.117 56.100 0.001 0.000 1.034 130 R CB 1.243 31.527 30.300 -0.026 0.000 0.993 130 R HN 0.544 nan 8.270 nan 0.000 0.459 131 P HA -0.049 nan 4.420 nan 0.000 0.271 131 P C -1.185 175.994 177.300 -0.201 0.000 1.244 131 P CA 0.065 63.132 63.100 -0.055 0.000 0.793 131 P CB 0.259 31.973 31.700 0.024 0.000 0.984 132 Y N -0.066 120.168 120.300 -0.110 0.000 2.531 132 Y HA 0.311 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.672 177.539 175.900 -0.055 0.000 1.024 132 Y CA 0.305 58.331 58.100 -0.125 0.000 1.306 132 Y CB -0.297 38.056 38.460 -0.179 0.000 1.149 132 Y HN 0.340 nan 8.280 nan 0.000 0.527 133 G N 3.550 112.393 108.800 0.072 0.000 3.101 133 G HA2 0.406 4.365 3.960 -0.001 0.000 0.272 133 G HA3 0.406 4.365 3.960 -0.001 0.000 0.272 133 G C -0.878 174.057 174.900 0.059 0.000 0.801 133 G CA -0.053 45.082 45.100 0.059 0.000 1.978 133 G HN 0.548 nan 8.290 nan 0.000 0.591 134 V N -0.270 119.682 119.914 0.064 0.000 3.167 134 V HA 0.820 4.939 4.120 -0.001 0.000 0.293 134 V C -1.142 174.962 176.094 0.016 0.000 1.379 134 V CA -0.653 61.666 62.300 0.032 0.000 1.019 134 V CB 2.105 33.944 31.823 0.027 0.000 1.115 134 V HN 0.344 nan 8.190 nan 0.000 0.442 135 S N 4.167 119.860 115.700 -0.011 0.000 2.570 135 S HA 1.015 5.484 4.470 -0.001 0.000 0.286 135 S C -1.384 173.171 174.600 -0.076 0.000 1.099 135 S CA -0.574 57.612 58.200 -0.023 0.000 0.913 135 S CB 1.627 64.817 63.200 -0.016 0.000 1.085 135 S HN 1.308 nan 8.310 nan 0.000 0.480 136 L N 0.314 121.468 121.223 -0.114 0.000 2.720 136 L HA 0.770 5.110 4.340 -0.001 0.000 0.261 136 L C -1.061 175.627 176.870 -0.304 0.000 1.046 136 L CA -1.022 53.672 54.840 -0.242 0.000 0.886 136 L CB 0.608 42.460 42.059 -0.345 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.811 118.515 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.561 174.291 176.117 -0.441 0.000 1.066 137 I CA -0.529 60.591 61.300 -0.300 0.000 1.053 137 I CB 2.207 40.108 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.198 124.214 119.950 0.109 0.000 2.443 138 F HA 0.859 5.385 4.527 -0.001 0.000 0.335 138 F C 0.451 176.349 175.800 0.163 0.000 1.104 138 F CA -0.551 57.525 58.000 0.127 0.000 1.013 138 F CB 2.089 41.177 39.000 0.147 0.000 1.136 138 F HN 0.727 nan 8.300 nan 0.000 0.470 139 A N 1.676 124.678 122.820 0.303 0.000 2.486 139 A HA 0.955 5.274 4.320 -0.001 0.000 0.300 139 A C -0.443 177.341 177.584 0.333 0.000 1.048 139 A CA -0.136 52.054 52.037 0.254 0.000 0.696 139 A CB 1.658 20.767 19.000 0.182 0.000 1.278 139 A HN 1.256 nan 8.150 nan 0.000 0.405 140 G N -0.153 108.785 108.800 0.229 0.000 2.313 140 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 140 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 140 G C -1.781 173.166 174.900 0.080 0.000 1.356 140 G CA -0.130 45.087 45.100 0.194 0.000 0.833 140 G HN 1.484 nan 8.290 nan 0.000 0.552 141 I N 1.569 122.177 120.570 0.064 0.000 2.406 141 I HA 0.562 4.731 4.170 -0.001 0.000 0.290 141 I C -1.090 175.079 176.117 0.088 0.000 0.999 141 I CA -0.658 60.668 61.300 0.044 0.000 1.124 141 I CB 1.407 39.404 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.358 125.792 120.400 0.056 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.488 176.791 176.300 0.005 0.000 1.143 142 D CA -0.238 53.779 54.000 0.028 0.000 1.096 142 D CB 0.574 41.393 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.671 119.120 119.800 -0.016 0.000 2.181 143 Q HA -0.030 4.310 4.340 -0.001 0.000 0.205 143 Q C 1.715 177.711 176.000 -0.007 0.000 0.980 143 Q CA 1.713 57.504 55.803 -0.021 0.000 0.862 143 Q CB -0.369 28.349 28.738 -0.034 0.000 0.905 143 Q HN 0.611 nan 8.270 nan 0.000 0.429 144 I N -1.306 119.266 120.570 0.003 0.000 2.716 144 I HA 0.169 4.339 4.170 -0.001 0.000 0.259 144 I C 1.197 177.318 176.117 0.006 0.000 1.172 144 I CA 0.576 61.882 61.300 0.009 0.000 1.478 144 I CB 0.020 38.033 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.345 109.151 108.800 0.009 0.000 2.293 145 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G C -3.093 171.801 174.900 -0.010 0.000 1.299 145 G CA -1.092 44.006 45.100 -0.005 0.000 1.018 145 G HN -0.212 nan 8.290 nan 0.000 0.478 146 P HA 0.414 nan 4.420 nan 0.000 0.267 146 P C -0.414 176.853 177.300 -0.054 0.000 1.205 146 P CA 0.276 63.330 63.100 -0.077 0.000 0.765 146 P CB 0.481 32.086 31.700 -0.158 0.000 0.828 147 R N 2.384 122.873 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.397 174.868 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.042 0.000 0.901 147 R CB 1.956 32.336 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.671 123.727 121.223 -0.280 0.000 2.406 148 L HA 0.587 4.927 4.340 -0.001 0.000 0.272 148 L C -1.811 174.826 176.870 -0.389 0.000 0.980 148 L CA -0.311 54.420 54.840 -0.182 0.000 0.831 148 L CB 1.283 43.274 42.059 -0.114 0.000 1.253 148 L HN 0.521 nan 8.230 nan 0.000 0.406 149 F N 2.750 122.812 119.950 0.187 0.000 2.603 149 F HA 0.669 5.196 4.527 -0.001 0.000 0.317 149 F C -0.412 175.506 175.800 0.197 0.000 1.066 149 F CA -0.618 57.528 58.000 0.244 0.000 0.941 149 F CB 2.077 41.227 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.067 120.717 120.400 0.417 0.000 2.547 150 D HA 0.528 5.167 4.640 -0.001 0.000 0.231 150 D C -1.562 174.889 176.300 0.252 0.000 1.099 150 D CA -0.491 53.626 54.000 0.195 0.000 0.901 150 D CB 1.860 42.649 40.800 -0.019 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.079 121.469 119.300 0.150 0.000 2.782 151 C HA 0.570 5.029 4.460 -0.001 0.000 0.328 151 C C -1.452 173.586 174.990 0.080 0.000 1.145 151 C CA -0.430 58.680 59.018 0.152 0.000 1.358 151 C CB 0.975 28.849 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.134 124.580 120.400 0.077 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.288 174.044 176.300 0.054 0.000 1.069 152 D CA -1.740 52.292 54.000 0.054 0.000 1.017 152 D CB 0.849 41.681 40.800 0.055 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.024 nan 4.420 nan 0.000 0.223 153 P C 0.932 178.269 177.300 0.063 0.000 1.144 153 P CA 1.873 65.012 63.100 0.065 0.000 0.783 153 P CB 0.055 31.792 31.700 0.062 0.000 0.771 154 A N -1.059 121.790 122.820 0.048 0.000 2.167 154 A HA 0.353 4.672 4.320 -0.001 0.000 0.214 154 A C 1.791 179.404 177.584 0.048 0.000 1.151 154 A CA 1.067 53.127 52.037 0.039 0.000 0.735 154 A CB -1.154 17.862 19.000 0.027 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.687 107.146 108.800 0.056 0.000 2.157 155 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G C 0.327 175.261 174.900 0.058 0.000 0.982 155 G CA 0.317 45.450 45.100 0.055 0.000 0.650 155 G HN 0.638 nan 8.290 nan 0.000 0.527 156 T N 1.138 115.730 114.554 0.064 0.000 2.884 156 T HA 0.552 4.901 4.350 -0.001 0.000 0.298 156 T C 0.282 175.044 174.700 0.104 0.000 0.998 156 T CA 0.538 62.681 62.100 0.072 0.000 1.124 156 T CB 1.990 70.899 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.590 123.228 120.570 0.113 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.575 174.664 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.908 39.977 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.556 123.443 118.700 0.312 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.816 175.510 0.254 0.000 1.155 158 N CA -0.840 52.332 53.050 0.203 0.000 0.822 158 N CB 1.942 40.421 38.487 -0.014 0.000 1.619 158 N HN 0.588 nan 8.380 nan 0.000 0.476 159 E N 1.057 121.238 120.200 -0.033 0.000 2.216 159 E HA 0.355 4.704 4.350 -0.001 0.000 0.279 159 E C -1.243 175.140 176.600 -0.362 0.000 0.997 159 E CA -0.350 55.839 56.400 -0.352 0.000 0.817 159 E CB 0.708 30.084 29.700 -0.540 0.000 1.096 159 E HN 0.427 nan 8.360 nan 0.000 0.393 160 Y N 2.322 122.451 120.300 -0.284 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.866 176.635 175.900 -0.218 0.000 1.082 160 Y CA -0.896 57.082 58.100 -0.202 0.000 1.171 160 Y CB 1.152 39.512 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.501 120.881 120.400 -0.033 0.000 2.335 161 K HA 0.650 4.969 4.320 -0.001 0.000 0.195 161 K C -0.856 175.569 176.600 -0.292 0.000 1.058 161 K CA 0.720 56.927 56.287 -0.132 0.000 0.988 161 K CB 0.679 33.101 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.991 121.670 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.897 176.564 177.584 -0.205 0.000 1.050 162 A CA -0.254 51.591 52.037 -0.320 0.000 0.697 162 A CB 1.071 19.664 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.929 113.470 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.185 173.348 174.700 -0.279 0.000 1.667 163 T CA 0.681 62.568 62.100 -0.355 0.000 0.987 163 T CB 1.060 69.363 68.868 -0.941 0.000 1.652 163 T HN 2.601 nan 8.240 nan 0.000 0.496 164 A N 0.756 123.419 122.820 -0.262 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.699 175.783 177.584 -0.170 0.000 1.151 164 A CA -0.600 51.327 52.037 -0.183 0.000 0.695 164 A CB 1.547 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.131 nan 8.150 nan 0.000 0.419 165 I N -2.172 118.323 120.570 -0.124 0.000 3.021 165 I HA 0.676 4.845 4.170 -0.001 0.000 0.305 165 I C 0.380 176.454 176.117 -0.071 0.000 1.434 165 I CA 1.224 62.465 61.300 -0.098 0.000 0.969 165 I CB 1.870 39.801 38.000 -0.114 0.000 1.328 165 I HN 2.313 nan 8.210 nan 0.000 0.486 166 G N 2.147 110.916 108.800 -0.051 0.000 2.445 166 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.212 166 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.212 166 G C 0.430 175.315 174.900 -0.024 0.000 1.217 166 G CA 0.479 45.557 45.100 -0.038 0.000 1.002 166 G HN 1.113 nan 8.290 nan 0.000 0.574 167 S N -0.131 115.556 115.700 -0.020 0.000 2.361 167 S HA 0.106 4.575 4.470 -0.001 0.000 0.214 167 S C 2.232 176.827 174.600 -0.008 0.000 1.034 167 S CA 2.401 60.594 58.200 -0.011 0.000 1.025 167 S CB -0.992 62.202 63.200 -0.010 0.000 0.996 167 S HN 2.083 nan 8.310 nan 0.000 0.422 168 G N 1.330 110.123 108.800 -0.012 0.000 3.414 168 G HA2 0.112 4.072 3.960 -0.001 0.000 0.258 168 G HA3 0.112 4.072 3.960 -0.001 0.000 0.258 168 G C 0.829 175.724 174.900 -0.009 0.000 1.348 168 G CA -0.099 44.998 45.100 -0.005 0.000 1.319 168 G HN 0.585 nan 8.290 nan 0.000 0.555 169 K N 0.537 120.928 120.400 -0.014 0.000 1.978 169 K HA -0.140 4.179 4.320 -0.001 0.000 0.214 169 K C 1.829 178.428 176.600 -0.002 0.000 1.049 169 K CA 1.668 57.942 56.287 -0.022 0.000 0.939 169 K CB -0.161 32.323 32.500 -0.026 0.000 0.721 169 K HN 0.225 nan 8.250 nan 0.000 0.441 170 D N 0.446 120.853 120.400 0.011 0.000 2.157 170 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 170 D C 1.803 178.125 176.300 0.036 0.000 1.004 170 D CA 1.655 55.669 54.000 0.024 0.000 0.854 170 D CB -0.179 40.637 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.097 123.939 122.820 0.037 0.000 1.828 171 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 171 A C 2.483 180.118 177.584 0.085 0.000 1.203 171 A CA 1.655 53.727 52.037 0.058 0.000 0.614 171 A CB -1.162 17.869 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.396 119.550 119.914 0.053 0.000 2.324 172 V HA -0.213 3.906 4.120 -0.001 0.000 0.250 172 V C 2.393 178.519 176.094 0.053 0.000 1.060 172 V CA 2.593 64.914 62.300 0.036 0.000 1.042 172 V CB -0.416 31.382 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.154 119.778 119.914 0.030 0.000 2.332 173 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.774 176.094 0.087 0.000 1.055 173 V CA 2.856 65.175 62.300 0.032 0.000 1.038 173 V CB -0.293 31.538 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.205 115.557 115.700 0.103 0.000 2.368 174 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 174 S C 1.696 176.402 174.600 0.176 0.000 1.029 174 S CA 1.689 59.956 58.200 0.111 0.000 0.988 174 S CB -0.519 62.730 63.200 0.081 0.000 0.838 174 S HN 0.715 nan 8.310 nan 0.000 0.462 175 F N 2.915 122.881 119.950 0.026 0.000 2.069 175 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 175 F C 1.815 177.649 175.800 0.056 0.000 1.113 175 F CA 1.130 59.151 58.000 0.035 0.000 1.214 175 F CB -0.721 38.296 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.567 122.051 121.223 0.435 0.000 1.994 176 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 176 L C 2.485 179.515 176.870 0.266 0.000 1.071 176 L CA 2.148 57.175 54.840 0.312 0.000 0.745 176 L CB -1.937 40.189 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.074 120.378 120.200 0.174 0.000 2.208 177 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 177 E C 2.345 179.027 176.600 0.136 0.000 1.014 177 E CA 1.841 58.318 56.400 0.129 0.000 0.819 177 E CB -0.039 29.717 29.700 0.094 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.204 120.382 120.500 0.144 0.000 2.051 178 R HA 0.083 4.422 4.340 -0.001 0.000 0.218 178 R C 1.382 177.752 176.300 0.116 0.000 1.188 178 R CA 1.028 57.182 56.100 0.090 0.000 0.992 178 R CB -0.045 30.262 30.300 0.011 0.000 0.883 178 R HN 0.090 nan 8.270 nan 0.000 0.444 179 E N 0.273 120.579 120.200 0.177 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.917 175.833 176.600 0.251 0.000 1.056 179 E CA -0.316 56.205 56.400 0.201 0.000 0.892 179 E CB 0.233 30.073 29.700 0.233 0.000 1.049 179 E HN 0.241 nan 8.360 nan 0.000 0.465 180 Y N 2.024 122.411 120.300 0.146 0.000 2.465 180 Y HA 0.118 4.667 4.550 -0.001 0.000 0.331 180 Y C -0.198 175.750 175.900 0.080 0.000 1.102 180 Y CA -0.415 57.750 58.100 0.107 0.000 1.358 180 Y CB 0.453 38.966 38.460 0.088 0.000 1.213 180 Y HN -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.604 125.579 120.400 -0.708 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.652 176.768 176.600 -0.806 0.000 1.025 181 K CA -0.395 55.563 56.287 -0.547 0.000 0.896 181 K CB 1.013 33.363 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.342 123.227 120.200 -0.524 0.000 2.223 182 E HA -0.325 4.025 4.350 -0.001 0.000 0.249 182 E C -0.378 176.155 176.600 -0.112 0.000 1.008 182 E CA 2.329 58.595 56.400 -0.224 0.000 0.975 182 E CB -0.179 29.494 29.700 -0.046 0.000 0.901 182 E HN 0.732 nan 8.360 nan 0.000 0.537 183 N N -0.218 118.451 118.700 -0.051 0.000 2.758 183 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 183 N C -1.163 174.361 175.510 0.024 0.000 1.273 183 N CA -0.469 52.593 53.050 0.021 0.000 1.022 183 N CB 0.204 38.710 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.550 122.767 121.223 -0.010 0.000 2.534 184 L HA 0.221 4.560 4.340 -0.001 0.000 0.271 184 L C -2.224 174.657 176.870 0.017 0.000 1.178 184 L CA -1.684 53.145 54.840 -0.018 0.000 0.907 184 L CB 0.204 42.225 42.059 -0.063 0.000 1.164 184 L HN 0.115 nan 8.230 nan 0.000 0.482 185 P HA 0.026 nan 4.420 nan 0.000 0.268 185 P C 0.470 177.614 177.300 -0.259 0.000 1.205 185 P CA -0.092 62.967 63.100 -0.067 0.000 0.771 185 P CB 0.586 32.265 31.700 -0.034 0.000 0.858 186 E N 3.490 123.360 120.200 -0.550 0.000 2.170 186 E HA -0.402 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.186 58.050 56.400 -0.894 0.000 0.930 186 E CB -0.149 29.144 29.700 -0.677 0.000 0.806 186 E HN 0.332 nan 8.360 nan 0.000 0.478 187 K N 0.037 120.347 120.400 -0.149 0.000 2.044 187 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 187 K C 2.083 178.711 176.600 0.047 0.000 1.049 187 K CA 2.120 58.440 56.287 0.054 0.000 0.927 187 K CB -0.062 32.501 32.500 0.105 0.000 0.713 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 E N -0.426 119.760 120.200 -0.024 0.000 2.152 188 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 188 E C 1.967 178.542 176.600 -0.041 0.000 0.983 188 E CA 0.742 57.137 56.400 -0.009 0.000 0.818 188 E CB -0.032 29.657 29.700 -0.017 0.000 0.758 188 E HN 0.408 nan 8.360 nan 0.000 0.467 189 A N 1.386 124.135 122.820 -0.117 0.000 1.877 189 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 189 A C 2.467 179.986 177.584 -0.108 0.000 1.186 189 A CA 1.446 53.425 52.037 -0.096 0.000 0.620 189 A CB -0.932 17.975 19.000 -0.155 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.113 119.676 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 190 V C 2.312 178.302 176.094 -0.174 0.000 1.059 190 V CA 3.242 65.372 62.300 -0.283 0.000 1.051 190 V CB -1.133 30.355 31.823 -0.558 0.000 0.658 190 V HN 0.603 nan 8.190 nan 0.000 0.455 191 T N 1.382 115.911 114.554 -0.043 0.000 2.614 191 T HA -0.203 4.147 4.350 -0.001 0.000 0.263 191 T C 1.832 176.528 174.700 -0.008 0.000 1.055 191 T CA 2.126 64.259 62.100 0.054 0.000 1.162 191 T CB -0.623 68.316 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.414 192 L N 1.602 122.819 121.223 -0.010 0.000 2.064 192 L HA -0.097 4.242 4.340 -0.001 0.000 0.216 192 L C 2.391 179.164 176.870 -0.161 0.000 1.077 192 L CA 2.378 57.200 54.840 -0.029 0.000 0.766 192 L CB -1.308 40.765 42.059 0.023 0.000 0.890 192 L HN 0.318 nan 8.230 nan 0.000 0.435 193 G N -0.381 108.343 108.800 -0.126 0.000 2.484 193 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.215 193 G C 1.719 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.936 45.935 45.100 -0.168 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.342 120.824 120.570 -0.146 0.000 2.315 194 I HA -0.172 3.997 4.170 -0.001 0.000 0.251 194 I C 2.683 178.738 176.117 -0.103 0.000 1.125 194 I CA 1.875 63.111 61.300 -0.108 0.000 1.392 194 I CB -0.109 37.860 38.000 -0.051 0.000 1.065 194 I HN 0.218 nan 8.210 nan 0.000 0.424 195 K N 0.848 121.177 120.400 -0.117 0.000 2.001 195 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 195 K C 2.142 178.583 176.600 -0.265 0.000 1.048 195 K CA 1.460 57.698 56.287 -0.081 0.000 0.932 195 K CB -0.219 32.292 32.500 0.018 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.448 123.829 122.820 -0.733 0.000 1.883 196 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 196 A C 2.079 179.450 177.584 -0.354 0.000 1.186 196 A CA 1.607 53.001 52.037 -1.071 0.000 0.624 196 A CB -0.722 17.647 19.000 -1.052 0.000 0.822 196 A HN 0.424 nan 8.150 nan 0.000 0.444 197 L N -0.330 120.751 121.223 -0.236 0.000 2.046 197 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 197 L C 2.170 179.003 176.870 -0.061 0.000 1.077 197 L CA 2.528 57.295 54.840 -0.122 0.000 0.747 197 L CB -0.591 41.402 42.059 -0.109 0.000 0.896 197 L HN 0.418 nan 8.230 nan 0.000 0.432 198 K N -0.413 119.958 120.400 -0.048 0.000 1.965 198 K HA -0.227 4.092 4.320 -0.001 0.000 0.218 198 K C 2.217 178.840 176.600 0.038 0.000 1.048 198 K CA 2.336 58.625 56.287 0.003 0.000 0.960 198 K CB -0.419 32.095 32.500 0.023 0.000 0.732 198 K HN 0.617 nan 8.250 nan 0.000 0.444 199 S N 0.581 116.337 115.700 0.093 0.000 2.407 199 S HA -0.330 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.770 174.600 0.097 0.000 1.077 199 S CA 2.198 60.484 58.200 0.144 0.000 1.159 199 S CB -1.244 62.148 63.200 0.321 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.469 117.220 115.700 0.085 0.000 2.523 200 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 200 S C 1.816 176.435 174.600 0.031 0.000 1.062 200 S CA 1.393 59.624 58.200 0.053 0.000 1.207 200 S CB -0.850 62.365 63.200 0.025 0.000 1.151 200 S HN 0.471 nan 8.310 nan 0.000 0.408 201 L N 1.381 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.385 4.340 -0.001 0.000 0.220 201 L C 1.086 177.963 176.870 0.012 0.000 1.133 201 L CA 1.572 56.416 54.840 0.007 0.000 0.798 201 L CB -1.534 40.522 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.276 120.488 120.200 0.020 0.000 2.441 202 E HA -0.111 4.238 4.350 -0.001 0.000 0.210 202 E C 1.566 178.181 176.600 0.024 0.000 1.306 202 E CA 0.002 56.415 56.400 0.022 0.000 1.307 202 E CB -0.425 29.292 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.301 119.911 120.200 0.020 0.000 2.152 203 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 203 E C 1.081 177.689 176.600 0.014 0.000 0.983 203 E CA 0.783 57.194 56.400 0.018 0.000 0.818 203 E CB 0.030 29.739 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.072 109.880 108.800 0.012 0.000 3.496 204 G HA2 0.026 3.986 3.960 -0.001 0.000 0.273 204 G HA3 0.026 3.986 3.960 -0.001 0.000 0.273 204 G C 0.572 175.479 174.900 0.011 0.000 1.279 204 G CA 0.528 45.634 45.100 0.010 0.000 1.041 204 G HN 0.280 nan 8.290 nan 0.000 0.539 205 E N 0.482 120.690 120.200 0.014 0.000 4.217 205 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 205 E C 0.657 177.266 176.600 0.015 0.000 1.296 205 E CA 2.111 58.520 56.400 0.015 0.000 2.222 205 E CB -1.382 28.326 29.700 0.013 0.000 1.890 205 E HN 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.347 120.554 120.200 0.012 0.000 2.415 206 E HA 0.076 4.426 4.350 -0.001 0.000 0.260 206 E C 0.978 177.584 176.600 0.010 0.000 1.016 206 E CA 0.388 56.795 56.400 0.011 0.000 0.924 206 E CB 0.256 29.962 29.700 0.009 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.211 126.441 121.223 0.011 0.000 2.395 207 L HA 0.026 4.366 4.340 -0.001 0.000 0.218 207 L C 0.760 177.633 176.870 0.005 0.000 1.130 207 L CA 1.240 56.084 54.840 0.007 0.000 0.826 207 L CB -0.810 41.255 42.059 0.011 0.000 0.941 207 L HN 0.760 nan 8.230 nan 0.000 0.451 208 K N -0.634 119.771 120.400 0.008 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.212 176.394 176.600 0.011 0.000 1.716 208 K CA 1.663 57.954 56.287 0.008 0.000 0.609 208 K CB -1.786 30.716 32.500 0.003 0.000 0.915 208 K HN 0.375 nan 8.250 nan 0.000 0.766 209 A N 1.723 124.548 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.524 175.061 177.584 0.003 0.000 1.375 209 A CA -1.202 50.843 52.037 0.013 0.000 0.882 209 A CB 0.853 19.863 19.000 0.016 0.000 1.152 209 A HN 0.283 nan 8.150 nan 0.000 0.512 210 P HA 0.248 nan 4.420 nan 0.000 0.274 210 P C -0.385 176.898 177.300 -0.029 0.000 1.237 210 P CA -0.224 62.860 63.100 -0.026 0.000 0.793 210 P CB 0.741 32.417 31.700 -0.039 0.000 0.977 211 E N 1.804 121.975 120.200 -0.049 0.000 2.133 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.274 211 E C -1.192 175.350 176.600 -0.096 0.000 0.930 211 E CA -0.640 55.731 56.400 -0.049 0.000 0.770 211 E CB 0.604 30.278 29.700 -0.043 0.000 1.104 211 E HN 0.358 nan 8.360 nan 0.000 0.403 212 I N 2.795 123.291 120.570 -0.125 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.783 174.190 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.710 39.408 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.520 127.230 122.820 -0.184 0.000 2.587 213 A HA 0.900 5.219 4.320 -0.001 0.000 0.293 213 A C -1.200 176.480 177.584 0.161 0.000 1.087 213 A CA -0.166 51.909 52.037 0.063 0.000 0.692 213 A CB 1.908 20.962 19.000 0.090 0.000 1.291 213 A HN 0.910 nan 8.150 nan 0.000 0.407 214 S N 0.046 115.962 115.700 0.360 0.000 2.588 214 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.643 174.600 0.065 0.000 1.157 214 S CA -0.505 57.865 58.200 0.283 0.000 0.824 214 S CB 1.197 64.588 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.702 121.120 120.570 -0.252 0.000 2.894 215 I HA 0.751 4.920 4.170 -0.001 0.000 0.302 215 I C -1.351 174.637 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.851 61.300 -0.436 0.000 1.014 215 I CB 2.342 39.666 38.000 -1.127 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.896 119.370 114.554 -0.132 0.000 2.893 216 T HA 0.344 4.694 4.350 -0.001 0.000 0.293 216 T C -0.854 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.356 61.706 62.100 -0.064 0.000 0.988 216 T CB 1.576 70.488 68.868 0.072 0.000 1.043 216 T HN 0.514 nan 8.240 nan 0.000 0.461 217 V N 4.955 124.835 119.914 -0.056 0.000 2.790 217 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 217 V C 1.635 177.735 176.094 0.011 0.000 1.142 217 V CA 2.667 64.957 62.300 -0.017 0.000 1.282 217 V CB 0.278 32.092 31.823 -0.015 0.000 0.877 217 V HN 1.562 nan 8.190 nan 0.000 0.504 218 G N 4.448 113.273 108.800 0.042 0.000 2.254 218 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.225 218 G C 0.070 175.004 174.900 0.057 0.000 1.003 218 G CA 0.323 45.453 45.100 0.051 0.000 0.622 218 G HN 1.428 nan 8.290 nan 0.000 0.507 219 N N -0.539 118.166 118.700 0.009 0.000 3.204 219 N HA 0.470 5.209 4.740 -0.001 0.000 0.285 219 N C -0.598 174.741 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.853 39.307 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.612 119.553 120.400 -0.393 0.000 2.120 220 K HA 0.200 4.519 4.320 -0.001 0.000 0.245 220 K C -0.567 175.885 176.600 -0.246 0.000 1.024 220 K CA -0.315 55.649 56.287 -0.538 0.000 0.906 220 K CB 0.325 32.586 32.500 -0.397 0.000 1.051 220 K HN 0.348 nan 8.250 nan 0.000 0.491 221 Y N 1.008 121.186 120.300 -0.203 0.000 2.480 221 Y HA 0.008 4.557 4.550 -0.001 0.000 0.338 221 Y C 0.559 176.444 175.900 -0.024 0.000 1.220 221 Y CA 0.528 58.588 58.100 -0.068 0.000 1.430 221 Y CB 0.673 39.111 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.913 125.572 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.738 174.731 176.300 0.281 0.000 0.965 222 R CA -0.482 55.734 56.100 0.193 0.000 0.867 222 R CB 0.569 30.939 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.139 125.826 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.374 175.892 176.117 0.248 0.000 1.019 223 I CA -0.804 60.618 61.300 0.203 0.000 1.302 223 I CB 0.687 38.745 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.261 125.575 120.300 0.023 0.000 2.526 224 Y HA -0.011 4.538 4.550 -0.001 0.000 0.330 224 Y C 0.965 176.882 175.900 0.029 0.000 1.156 224 Y CA -0.828 57.287 58.100 0.024 0.000 1.419 224 Y CB 0.071 38.532 38.460 0.001 0.000 1.250 224 Y HN 0.529 nan 8.280 nan 0.000 0.540 225 D N 2.605 123.076 120.400 0.119 0.000 2.313 225 D HA 0.020 4.660 4.640 -0.001 0.000 0.247 225 D C 0.878 177.240 176.300 0.103 0.000 1.094 225 D CA -0.449 53.600 54.000 0.082 0.000 0.925 225 D CB 1.056 41.877 40.800 0.035 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.529 120.374 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.010 4.340 -0.001 0.000 0.215 226 Q C 1.249 177.296 176.000 0.080 0.000 1.015 226 Q CA 2.408 58.252 55.803 0.069 0.000 0.890 226 Q CB 0.073 28.838 28.738 0.044 0.000 0.966 226 Q HN 0.527 nan 8.270 nan 0.000 0.412 227 E N 0.340 120.578 120.200 0.063 0.000 2.072 227 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 227 E C 1.710 178.363 176.600 0.088 0.000 0.985 227 E CA 1.410 57.843 56.400 0.055 0.000 0.801 227 E CB -0.213 29.504 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.334 120.603 120.200 0.115 0.000 2.058 228 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 228 E C 2.053 178.916 176.600 0.438 0.000 0.997 228 E CA 1.341 57.861 56.400 0.201 0.000 0.801 228 E CB -0.062 29.705 29.700 0.111 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.450 229 V N 1.000 121.143 119.914 0.383 0.000 2.358 229 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 229 V C 2.322 178.610 176.094 0.322 0.000 1.047 229 V CA 2.342 64.875 62.300 0.389 0.000 1.035 229 V CB -0.392 31.549 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.117 120.394 120.400 0.186 0.000 2.281 230 K HA -0.254 4.065 4.320 -0.001 0.000 0.203 230 K C 2.221 178.869 176.600 0.081 0.000 1.046 230 K CA 1.793 58.146 56.287 0.111 0.000 0.938 230 K CB -0.200 32.340 32.500 0.066 0.000 0.737 230 K HN 0.550 nan 8.250 nan 0.000 0.458 231 K N -0.352 120.089 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.326 177.777 176.600 -0.247 0.000 1.050 231 K CA 1.291 57.495 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.341 32.500 -0.280 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.596 120.567 119.950 0.035 0.000 2.569 232 F HA 0.101 4.628 4.527 -0.001 0.000 0.295 232 F C 1.077 176.884 175.800 0.011 0.000 1.115 232 F CA -0.505 57.509 58.000 0.023 0.000 1.450 232 F CB -0.195 38.822 39.000 0.028 0.000 1.107 232 F HN -0.005 nan 8.300 nan 0.000 0.563 233 L N 0.000 121.336 121.223 0.188 0.000 2.949 233 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.903 54.840 0.105 0.000 0.813 233 L CB 0.000 42.111 42.059 0.087 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502