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_T 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 0.153 122.992 122.820 0.032 0.000 3.089 11 A HA 0.491 4.811 4.320 -0.001 0.000 0.137 11 A C -0.403 177.198 177.584 0.029 0.000 1.386 11 A CA 0.844 52.899 52.037 0.030 0.000 1.843 11 A CB 0.096 19.117 19.000 0.036 0.000 1.765 11 A HN 0.284 nan 8.150 nan 0.000 0.779 12 I N -2.198 118.394 120.570 0.037 0.000 2.508 12 I HA 0.450 4.619 4.170 -0.001 0.000 0.317 12 I C -1.861 174.247 176.117 -0.015 0.000 2.274 12 I CA 0.723 62.029 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 0.283 nan 8.210 nan 0.000 0.570 13 T N 3.103 117.624 114.554 -0.055 0.000 3.077 13 T HA 0.736 5.085 4.350 -0.001 0.000 0.359 13 T C -0.746 173.846 174.700 -0.180 0.000 1.108 13 T CA 0.020 62.048 62.100 -0.119 0.000 1.170 13 T CB 0.208 69.001 68.868 -0.126 0.000 1.045 13 T HN 1.141 nan 8.240 nan 0.000 0.505 14 V N -1.372 118.425 119.914 -0.195 0.000 3.202 14 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 14 V C -1.375 174.577 176.094 -0.237 0.000 1.283 14 V CA -1.633 60.522 62.300 -0.242 0.000 1.065 14 V CB 1.249 33.029 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.256 122.187 119.950 -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 0.230 58.202 58.000 -0.048 0.000 1.191 15 F CB 1.362 40.332 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.946 118.756 115.700 0.183 0.000 2.614 16 S HA 0.297 4.766 4.470 -0.001 0.000 0.265 16 S C -1.970 172.714 174.600 0.140 0.000 1.303 16 S CA -1.160 57.158 58.200 0.197 0.000 1.000 16 S CB 0.959 64.297 63.200 0.230 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 0.379 177.706 177.300 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 -2.905 117.525 120.400 0.049 0.000 2.395 18 D HA 0.151 4.791 4.640 -0.001 0.000 0.213 18 D C 0.897 177.177 176.300 -0.034 0.000 1.110 18 D CA 0.084 54.090 54.000 0.010 0.000 0.835 18 D CB -0.217 40.603 40.800 0.032 0.000 0.965 18 D HN 0.095 nan 8.370 nan 0.000 0.505 19 G N 1.371 110.152 108.800 -0.033 0.000 2.248 19 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.263 19 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.263 19 G C -0.218 174.688 174.900 0.009 0.000 1.082 19 G CA -0.407 44.659 45.100 -0.056 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.055 119.422 120.500 -0.038 0.000 2.673 20 R HA 0.552 4.891 4.340 -0.001 0.000 0.281 20 R C -0.471 175.636 176.300 -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 31.230 30.300 -0.527 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.084 125.132 121.223 -0.292 0.000 2.358 21 L HA 0.195 4.535 4.340 -0.001 0.000 0.274 21 L C 0.735 177.392 176.870 -0.354 0.000 1.136 21 L CA 0.103 54.758 54.840 -0.307 0.000 0.970 21 L CB -0.721 41.182 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.400 120.192 119.950 -0.263 0.000 2.154 22 F HA -0.256 4.271 4.527 -0.001 0.000 0.301 22 F C 2.346 177.675 175.800 -0.785 0.000 1.087 22 F CA 1.358 59.040 58.000 -0.530 0.000 1.274 22 F CB -0.150 38.538 39.000 -0.520 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.091 119.531 119.800 -0.297 0.000 2.096 23 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.685 178.616 176.000 -0.114 0.000 0.982 23 Q CA 1.408 57.101 55.803 -0.184 0.000 0.850 23 Q CB -1.106 27.595 28.738 -0.063 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.298 121.140 119.914 -0.120 0.000 2.515 24 V HA -0.206 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 1.537 63.802 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 0.314 nan 8.190 nan 0.000 0.461 25 E N -0.345 119.801 120.200 -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 1.539 57.941 56.400 0.003 0.000 0.802 25 E CB -0.665 29.029 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 0.489 58.630 58.100 0.068 0.000 1.181 26 Y CB -1.443 37.055 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 0.192 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 0.092 0.000 1.190 27 A CA 1.788 53.891 52.037 0.111 0.000 0.617 27 A CB -0.714 18.328 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.404 120.148 120.500 0.085 0.000 2.133 28 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 28 R C 2.060 178.402 176.300 0.070 0.000 1.151 28 R CA 1.481 57.622 56.100 0.068 0.000 0.971 28 R CB -0.414 29.924 30.300 0.063 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.735 120.993 120.200 0.097 0.000 2.049 29 E HA -0.216 4.133 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 1.633 58.079 56.400 0.077 0.000 0.809 29 E CB -0.466 29.288 29.700 0.091 0.000 0.749 29 E HN 0.395 nan 8.360 nan 0.000 0.450 30 A N 1.228 124.080 122.820 0.053 0.000 1.948 30 A HA -0.208 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 2.428 54.486 52.037 0.034 0.000 0.636 30 A CB -0.942 18.081 19.000 0.038 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.026 117.904 119.914 0.027 0.000 2.548 31 V HA -0.177 3.943 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 2.323 64.631 62.300 0.014 0.000 1.065 31 V CB -0.777 31.054 31.823 0.013 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.786 121.195 120.400 0.015 0.000 2.103 32 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 32 K C 1.985 178.588 176.600 0.005 0.000 1.048 32 K CA 1.906 58.200 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 0.508 nan 8.250 nan 0.000 0.444 33 K N 0.752 121.156 120.400 0.007 0.000 2.569 33 K HA 0.028 4.347 4.320 -0.001 0.000 0.193 33 K C 0.758 177.356 176.600 -0.003 0.000 1.026 33 K CA -0.021 56.268 56.287 0.002 0.000 1.093 33 K CB 0.360 32.862 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.259 109.055 108.800 -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 -0.448 174.441 174.900 -0.019 0.000 1.190 34 G CA -0.586 44.506 45.100 -0.013 0.000 0.933 34 G HN 0.083 nan 8.290 nan 0.000 0.503 35 S N -1.544 114.142 115.700 -0.024 0.000 2.587 35 S HA 0.326 4.795 4.470 -0.001 0.000 0.260 35 S C 0.634 175.212 174.600 -0.036 0.000 1.353 35 S CA 0.214 58.397 58.200 -0.028 0.000 0.995 35 S CB 0.656 63.837 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.117 115.648 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.046 4.350 -0.001 0.000 0.282 36 T C -0.640 174.023 174.700 -0.062 0.000 0.990 36 T CA -0.010 62.061 62.100 -0.048 0.000 1.028 36 T CB 0.602 69.446 68.868 -0.040 0.000 0.951 36 T HN 0.950 nan 8.240 nan 0.000 0.460 37 A N 3.893 126.667 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.191 4.320 -0.001 0.000 0.293 37 A C -1.331 176.187 177.584 -0.109 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.195 20.137 19.000 -0.096 0.000 1.284 37 A HN 1.285 nan 8.150 nan 0.000 0.408 38 L N -1.918 119.236 121.223 -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 -0.348 54.415 54.840 -0.129 0.000 0.920 38 L CB 1.549 43.531 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.256 108.986 108.800 -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 -0.354 44.701 45.100 -0.075 0.000 0.798 39 G HN 1.181 nan 8.290 nan 0.000 0.488 40 M N -0.916 118.675 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.058 4.480 -0.001 0.000 0.281 40 M C -1.620 174.715 176.300 0.058 0.000 1.166 40 M CA -1.075 54.224 55.300 -0.002 0.000 0.875 40 M CB 1.889 34.528 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.430 121.849 120.400 0.031 0.000 2.154 41 K HA 0.731 5.051 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.152 0.000 1.008 41 K CA -0.231 56.033 56.287 -0.038 0.000 0.937 41 K CB 0.860 33.340 32.500 -0.035 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.176 118.822 119.950 0.081 0.000 3.205 42 F HA 0.607 5.133 4.527 -0.001 0.000 0.336 42 F C 1.162 176.983 175.800 0.034 0.000 1.255 42 F CA -0.726 57.313 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 0.784 123.995 122.820 0.653 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.162 178.849 177.584 0.173 0.000 1.793 43 A CA 2.855 55.116 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 -1.822 116.966 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.149 175.264 175.510 -0.162 0.000 1.600 44 N CA 0.283 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.692 39.209 38.487 0.049 0.000 1.412 44 N HN 0.754 nan 8.380 nan 0.000 0.489 45 G N -0.273 108.191 108.800 -0.560 0.000 2.578 45 G HA2 0.515 4.474 3.960 -0.001 0.000 0.302 45 G HA3 0.515 4.474 3.960 -0.001 0.000 0.302 45 G C -2.045 172.165 174.900 -1.151 0.000 1.243 45 G CA -0.267 44.396 45.100 -0.729 0.000 0.843 45 G HN 0.084 nan 8.290 nan 0.000 0.486 46 V N -0.178 119.200 119.914 -0.894 0.000 3.120 46 V HA 0.829 4.948 4.120 -0.001 0.000 0.303 46 V C -1.521 174.503 176.094 -0.115 0.000 1.238 46 V CA -0.428 61.557 62.300 -0.524 0.000 1.008 46 V CB 1.873 33.557 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.669 124.964 121.223 0.119 0.000 2.350 47 L HA 0.939 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 -0.798 54.152 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 2.755 124.004 121.223 0.045 0.000 2.381 48 L HA 0.776 5.116 4.340 -0.001 0.000 0.268 48 L C -1.127 175.687 176.870 -0.093 0.000 0.997 48 L CA -0.353 54.475 54.840 -0.020 0.000 0.818 48 L CB 1.969 44.026 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.987 122.492 120.570 -0.109 0.000 2.610 49 I HA 0.655 4.824 4.170 -0.001 0.000 0.289 49 I C -1.400 174.651 176.117 -0.110 0.000 1.163 49 I CA 0.160 61.380 61.300 -0.134 0.000 1.044 49 I CB 2.108 40.009 38.000 -0.165 0.000 1.251 49 I HN 0.479 nan 8.210 nan 0.000 0.424 50 S N 4.723 120.364 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.034 4.470 -0.001 0.000 0.293 50 S C -1.325 173.234 174.600 -0.067 0.000 1.089 50 S CA -0.601 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.216 64.370 63.200 -0.076 0.000 1.062 50 S HN 0.696 nan 8.310 nan 0.000 0.483 51 D N 2.554 122.920 120.400 -0.057 0.000 2.336 51 D HA 0.159 4.799 4.640 -0.001 0.000 0.249 51 D C -0.373 175.906 176.300 -0.034 0.000 1.213 51 D CA 0.058 54.033 54.000 -0.042 0.000 0.870 51 D CB 0.520 41.298 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.093 124.476 120.400 -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 -0.468 55.806 56.287 -0.021 0.000 0.991 52 K CB 0.111 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 2.682 123.074 120.400 -0.014 0.000 2.284 53 K HA 0.141 4.460 4.320 -0.001 0.000 0.287 53 K C -0.526 176.069 176.600 -0.007 0.000 1.081 53 K CA -0.371 55.911 56.287 -0.009 0.000 0.910 53 K CB 1.645 34.139 32.500 -0.010 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.223 123.135 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.389 176.482 176.094 -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 0.798 nan 8.190 nan 0.000 0.452 55 R N 2.479 122.979 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.024 177.325 176.300 0.000 0.000 2.116 55 R CA 1.007 57.107 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 0.736 nan 8.270 nan 0.000 0.480 56 S N 0.224 115.924 115.700 0.000 0.000 2.576 56 S HA 0.040 4.509 4.470 -0.001 0.000 0.272 56 S C 0.849 175.450 174.600 0.001 0.000 1.352 56 S CA -0.104 58.096 58.200 0.001 0.000 1.021 56 S CB 0.464 63.665 63.200 0.000 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.859 122.360 120.500 0.002 0.000 2.193 57 R HA 0.049 4.388 4.340 -0.001 0.000 0.213 57 R C 1.319 177.620 176.300 0.002 0.000 1.055 57 R CA 0.544 56.645 56.100 0.002 0.000 0.995 57 R CB -0.328 29.973 30.300 0.002 0.000 0.893 57 R HN 0.444 nan 8.270 nan 0.000 0.459 58 L N 0.769 121.993 121.223 0.002 0.000 2.551 58 L HA 0.033 4.372 4.340 -0.001 0.000 0.228 58 L C 0.689 177.560 176.870 0.001 0.000 1.153 58 L CA 0.786 55.627 54.840 0.001 0.000 0.851 58 L CB -0.309 41.751 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 -0.090 61.211 61.300 0.001 0.000 1.374 59 I CB 0.670 38.670 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.051 125.252 120.200 0.001 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.411 176.600 0.002 0.000 1.508 60 E CA -0.166 56.235 56.400 0.002 0.000 1.774 60 E CB -0.150 29.551 29.700 0.002 0.000 1.460 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 Q N -0.128 119.673 119.800 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 57.843 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.388 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 1.299 176.808 175.510 -0.001 0.000 1.006 62 N CA 2.431 55.482 53.050 0.003 0.000 0.880 62 N CB -0.452 38.039 38.487 0.007 0.000 1.018 62 N HN 0.539 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 58.900 58.200 -0.002 0.000 1.000 63 S CB -0.302 62.898 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.669 123.235 120.570 -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 37.788 38.000 -0.009 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.817 124.007 120.200 -0.017 0.000 2.299 65 E HA 0.028 4.378 4.350 -0.001 0.000 0.272 65 E C 0.415 176.994 176.600 -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 0.553 nan 8.360 nan 0.000 0.432 66 K N 2.073 122.447 120.400 -0.043 0.000 2.242 66 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 66 K C 0.779 177.334 176.600 -0.073 0.000 1.050 66 K CA 0.336 56.590 56.287 -0.054 0.000 0.981 66 K CB 0.484 32.952 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.624 123.146 120.570 -0.079 0.000 2.312 67 I HA 0.058 4.228 4.170 -0.001 0.000 0.291 67 I C -0.377 175.675 176.117 -0.107 0.000 1.031 67 I CA -0.118 61.118 61.300 -0.106 0.000 1.293 67 I CB 1.020 38.952 38.000 -0.112 0.000 1.403 67 I HN 0.119 nan 8.210 nan 0.000 0.484 68 Q N 5.974 125.707 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.997 174.936 176.000 -0.112 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.153 31.857 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.678 123.842 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.616 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 0.075 54.858 54.840 -0.095 0.000 0.808 69 L CB 0.745 42.757 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.558 121.140 120.570 0.020 0.000 3.339 70 I HA 0.123 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 -1.279 119.170 120.400 0.083 0.000 2.728 71 D HA -0.003 4.636 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 53.600 54.000 0.121 0.000 0.748 71 D CB 0.710 41.583 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.342 120.872 120.400 0.217 0.000 2.332 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.209 72 D C 0.453 176.844 176.300 0.151 0.000 0.988 72 D CA 1.481 55.588 54.000 0.180 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 -1.045 119.364 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.886 4.550 -0.001 0.000 0.246 73 Y C 0.272 176.345 175.900 0.287 0.000 1.146 73 Y CA -0.441 57.775 58.100 0.193 0.000 1.230 73 Y CB 1.138 39.648 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 -1.371 174.835 176.094 0.188 0.000 1.097 74 V CA -0.609 61.921 62.300 0.383 0.000 0.906 74 V CB 1.191 33.166 31.823 0.253 0.000 1.015 74 V HN 0.079 nan 8.190 nan 0.000 0.427 75 A N 5.054 127.929 122.820 0.092 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.349 177.234 177.584 -0.002 0.000 1.147 75 A CA -0.208 51.734 52.037 -0.159 0.000 0.775 75 A CB 2.086 20.676 19.000 -0.684 0.000 1.340 75 A HN 2.377 nan 8.150 nan 0.000 0.427 76 A N -0.633 122.138 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.064 4.320 -0.001 0.000 0.295 76 A C -1.491 175.973 177.584 -0.201 0.000 1.072 76 A CA -0.329 51.600 52.037 -0.180 0.000 0.691 76 A CB 1.365 20.171 19.000 -0.323 0.000 1.291 76 A HN 2.118 nan 8.150 nan 0.000 0.404 77 V N 0.473 120.243 119.914 -0.239 0.000 2.789 77 V HA 0.860 4.979 4.120 -0.001 0.000 0.311 77 V C -0.291 175.678 176.094 -0.207 0.000 1.073 77 V CA 0.258 62.448 62.300 -0.182 0.000 0.921 77 V CB 2.101 33.839 31.823 -0.142 0.000 1.009 77 V HN 1.317 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 -1.110 173.537 174.700 -0.090 0.000 1.052 78 T CA -0.181 61.838 62.100 -0.134 0.000 1.017 78 T CB 1.716 70.515 68.868 -0.116 0.000 1.137 78 T HN 1.033 nan 8.240 nan 0.000 0.511 79 S N 0.761 116.418 115.700 -0.072 0.000 2.603 79 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 79 S C -0.225 174.359 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.630 63.799 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.101 111.892 108.800 -0.015 0.000 2.260 80 G HA2 0.081 4.040 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.040 3.960 -0.001 0.000 0.250 80 G C -1.752 173.151 174.900 0.005 0.000 1.340 80 G CA -0.939 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 2.134 123.366 121.223 0.015 0.000 2.597 81 L HA 0.099 4.439 4.340 -0.001 0.000 0.271 81 L C 2.432 179.310 176.870 0.015 0.000 1.157 81 L CA 0.949 55.798 54.840 0.015 0.000 0.928 81 L CB 0.213 42.284 42.059 0.021 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.006 125.924 119.914 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 2.455 64.758 62.300 0.004 0.000 1.030 82 V CB -0.129 31.694 31.823 0.000 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.380 122.451 122.820 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 2.486 54.539 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 -0.191 120.244 120.400 0.059 0.000 2.133 84 D HA -0.073 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 1.648 55.721 54.000 0.121 0.000 0.840 84 D CB -0.367 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 0.583 123.427 122.820 0.040 0.000 1.877 85 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 85 A C 2.142 179.730 177.584 0.007 0.000 1.186 85 A CA 1.765 53.804 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 -0.427 120.084 120.500 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 2.180 58.293 56.100 0.022 0.000 0.925 86 R CB -0.807 29.507 30.300 0.023 0.000 0.842 86 R HN 0.338 nan 8.270 nan 0.000 0.430 87 V N 0.971 120.917 119.914 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 -0.622 120.595 121.223 -0.009 0.000 2.217 88 L HA -0.013 4.326 4.340 -0.001 0.000 0.211 88 L C 2.322 179.241 176.870 0.081 0.000 1.107 88 L CA 1.776 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 -0.736 119.220 119.914 0.070 0.000 2.244 89 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 89 V C 2.176 178.329 176.094 0.097 0.000 1.042 89 V CA 1.874 64.228 62.300 0.090 0.000 1.006 89 V CB -0.555 31.293 31.823 0.041 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.446 90 D N -0.506 119.942 120.400 0.080 0.000 2.158 90 D HA -0.211 4.428 4.640 -0.001 0.000 0.197 90 D C 1.895 178.236 176.300 0.067 0.000 0.995 90 D CA 1.442 55.480 54.000 0.064 0.000 0.846 90 D CB -0.264 40.574 40.800 0.062 0.000 0.941 90 D HN 0.455 nan 8.370 nan 0.000 0.456 91 F N 1.708 121.651 119.950 -0.011 0.000 2.069 91 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 91 F C 2.231 178.019 175.800 -0.020 0.000 1.113 91 F CA 1.858 59.846 58.000 -0.020 0.000 1.214 91 F CB -0.369 38.600 39.000 -0.052 0.000 0.978 91 F HN -0.055 nan 8.300 nan 0.000 0.474 92 A N 0.586 123.406 122.820 -0.000 0.000 1.940 92 A HA -0.200 4.120 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 1.784 53.763 52.037 -0.097 0.000 0.631 92 A CB -0.798 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 2.299 178.535 176.300 -0.106 0.000 1.136 93 R CA 1.957 58.023 56.100 -0.056 0.000 0.935 93 R CB -0.704 29.586 30.300 -0.017 0.000 0.842 93 R HN 0.820 nan 8.270 nan 0.000 0.430 94 I N -1.859 118.622 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 94 I C 2.316 178.297 176.117 -0.225 0.000 1.117 94 I CA 1.745 62.952 61.300 -0.155 0.000 1.404 94 I CB -0.378 37.539 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.222 116.686 115.700 -0.393 0.000 2.383 95 S HA -0.133 4.336 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 1.423 59.375 58.200 -0.413 0.000 1.002 95 S CB -0.472 62.326 63.200 -0.671 0.000 0.829 95 S HN 0.710 nan 8.310 nan 0.000 0.467 96 A N 1.261 123.972 122.820 -0.182 0.000 1.858 96 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 96 A C 2.217 179.756 177.584 -0.076 0.000 1.190 96 A CA 1.512 53.482 52.037 -0.111 0.000 0.617 96 A CB -0.855 18.100 19.000 -0.075 0.000 0.827 96 A HN 0.530 nan 8.150 nan 0.000 0.443 97 Q N -0.076 119.682 119.800 -0.071 0.000 2.112 97 Q HA -0.261 4.078 4.340 -0.001 0.000 0.206 97 Q C 2.178 178.154 176.000 -0.040 0.000 0.987 97 Q CA 2.048 57.823 55.803 -0.046 0.000 0.858 97 Q CB -0.638 28.073 28.738 -0.044 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.267 120.031 119.800 -0.060 0.000 2.045 98 Q HA -0.225 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 1.655 57.435 55.803 -0.039 0.000 0.851 98 Q CB -0.195 28.506 28.738 -0.062 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.894 121.099 120.200 0.008 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.721 178.383 176.600 0.103 0.000 0.988 99 E CA 1.083 57.534 56.400 0.086 0.000 0.804 99 E CB 0.176 29.876 29.700 0.001 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 1.350 57.650 56.287 0.021 0.000 0.929 100 K CB -0.319 32.178 32.500 -0.006 0.000 0.713 100 K HN 0.090 nan 8.250 nan 0.000 0.439 101 V N 1.475 121.395 119.914 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 2.384 64.679 62.300 -0.008 0.000 1.101 101 V CB -0.253 31.559 31.823 -0.018 0.000 0.698 101 V HN 0.582 nan 8.190 nan 0.000 0.477 102 T N -2.321 112.218 114.554 -0.026 0.000 2.925 102 T HA -0.098 4.252 4.350 -0.001 0.000 0.245 102 T C 1.711 176.289 174.700 -0.205 0.000 1.025 102 T CA 1.324 63.337 62.100 -0.145 0.000 1.149 102 T CB -0.464 68.264 68.868 -0.233 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.245 121.525 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.284 178.164 175.900 -0.034 0.000 1.125 103 Y CA 0.293 58.373 58.100 -0.033 0.000 1.283 103 Y CB -0.040 38.398 38.460 -0.037 0.000 1.042 103 Y HN 0.544 nan 8.280 nan 0.000 0.547 104 G N -0.270 108.590 108.800 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 0.248 175.163 174.900 0.025 0.000 0.982 104 G CA 0.315 45.440 45.100 0.042 0.000 0.632 104 G HN 0.441 nan 8.290 nan 0.000 0.529 105 S N -1.168 114.555 115.700 0.039 0.000 2.570 105 S HA 0.471 4.941 4.470 -0.001 0.000 0.286 105 S C -1.020 173.554 174.600 -0.044 0.000 1.143 105 S CA -0.249 57.939 58.200 -0.021 0.000 0.921 105 S CB 1.053 64.230 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.274 128.453 121.223 -0.073 0.000 2.415 106 L HA 0.411 4.751 4.340 -0.001 0.000 0.269 106 L C 1.188 177.996 176.870 -0.102 0.000 1.244 106 L CA 0.548 55.334 54.840 -0.090 0.000 1.113 106 L CB -0.039 41.973 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.282 124.126 119.914 -0.117 0.000 2.307 107 V HA -0.029 4.091 4.120 -0.001 0.000 0.245 107 V C 0.903 176.946 176.094 -0.086 0.000 1.045 107 V CA 1.346 63.585 62.300 -0.103 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.115 0.000 0.651 107 V HN 0.910 nan 8.190 nan 0.000 0.449 108 N N 0.061 118.697 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.964 4.740 -0.001 0.000 0.261 108 N C 0.437 175.891 175.510 -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 0.458 nan 8.380 nan 0.000 0.499 109 I N 2.720 123.263 120.570 -0.044 0.000 2.394 109 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 109 I C 1.915 177.905 176.117 -0.211 0.000 1.136 109 I CA 1.285 62.545 61.300 -0.066 0.000 1.425 109 I CB 0.168 38.205 38.000 0.062 0.000 1.079 109 I HN 0.693 nan 8.210 nan 0.000 0.425 110 E N 1.038 121.102 120.200 -0.227 0.000 2.114 110 E HA -0.346 4.003 4.350 -0.001 0.000 0.199 110 E C 1.934 178.260 176.600 -0.456 0.000 1.008 110 E CA 1.773 57.825 56.400 -0.580 0.000 0.810 110 E CB -0.350 29.187 29.700 -0.272 0.000 0.739 110 E HN 0.597 nan 8.360 nan 0.000 0.456 111 N N 0.344 118.879 118.700 -0.275 0.000 2.120 111 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 111 N C 2.155 177.516 175.510 -0.248 0.000 1.024 111 N CA 1.133 54.047 53.050 -0.226 0.000 0.852 111 N CB -0.146 38.233 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 -0.276 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.359 178.978 176.870 -0.419 0.000 1.073 112 L CA 1.443 56.101 54.840 -0.303 0.000 0.748 112 L CB -1.089 40.794 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 2.169 64.063 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 2.410 178.964 176.600 -0.077 0.000 1.049 114 K CA 2.208 58.401 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 0.757 121.216 120.500 -0.068 0.000 2.080 115 R HA -0.137 4.203 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 1.488 57.616 56.100 0.047 0.000 0.943 115 R CB -0.497 29.831 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.785 120.782 119.914 0.139 0.000 2.490 116 V HA -0.192 3.927 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 2.083 64.486 62.300 0.171 0.000 1.064 116 V CB -0.371 31.549 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.351 122.468 122.820 -0.001 0.000 1.877 117 A HA -0.228 4.091 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 1.984 54.025 52.037 0.008 0.000 0.620 117 A CB -0.811 18.195 19.000 0.009 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.694 119.716 120.400 0.017 0.000 2.149 118 D HA -0.150 4.489 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 1.123 55.147 54.000 0.040 0.000 0.839 118 D CB -0.317 40.511 40.800 0.048 0.000 0.948 118 D HN 0.340 nan 8.370 nan 0.000 0.460 119 Q N 0.018 119.800 119.800 -0.030 0.000 2.045 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.270 178.298 176.000 0.046 0.000 0.991 119 Q CA 1.197 56.933 55.803 -0.111 0.000 0.851 119 Q CB -0.275 28.126 28.738 -0.562 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.002 119.573 119.600 -0.041 0.000 2.175 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 120 M C 2.185 178.597 176.300 0.187 0.000 1.063 120 M CA 1.310 56.657 55.300 0.079 0.000 1.119 120 M CB -0.349 32.246 32.600 -0.009 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.086 120.961 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.134 4.340 -0.001 0.000 0.203 121 Q C 1.748 177.836 176.000 0.147 0.000 0.976 121 Q CA 1.736 57.605 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 -0.819 119.121 119.800 0.234 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.583 177.732 176.000 0.249 0.000 0.984 122 Q CA 1.528 57.499 55.803 0.279 0.000 0.846 122 Q CB -0.149 28.769 28.738 0.299 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.150 120.223 120.300 0.123 0.000 2.680 123 Y HA -0.079 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.157 178.057 175.900 0.001 0.000 1.166 123 Y CA 0.799 58.937 58.100 0.063 0.000 1.344 123 Y CB -0.258 38.209 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.426 114.200 114.554 0.119 0.000 3.023 124 T HA -0.131 4.219 4.350 -0.001 0.000 0.266 124 T C 1.684 176.318 174.700 -0.110 0.000 1.093 124 T CA 1.558 63.658 62.100 -0.000 0.000 1.129 124 T CB -0.021 68.845 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 2.171 125 Q HA 0.129 4.468 4.340 -0.001 0.000 0.250 125 Q C 0.116 175.910 176.000 -0.344 0.000 0.791 125 Q CA -0.178 55.450 55.803 -0.291 0.000 0.950 125 Q CB -0.124 28.394 28.738 -0.366 0.000 1.151 125 Q HN 0.353 nan 8.270 nan 0.000 0.480 126 Y N 3.134 123.370 120.300 -0.107 0.000 3.180 126 Y HA 0.256 4.805 4.550 -0.001 0.000 0.386 126 Y C 1.618 177.445 175.900 -0.121 0.000 1.054 126 Y CA 0.987 59.011 58.100 -0.127 0.000 2.020 126 Y CB -0.630 37.719 38.460 -0.185 0.000 2.171 126 Y HN 0.459 nan 8.280 nan 0.000 0.415 127 G N 0.880 109.674 108.800 -0.010 0.000 2.685 127 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.329 127 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.329 127 G C 1.208 176.101 174.900 -0.011 0.000 1.271 127 G CA -0.034 45.059 45.100 -0.011 0.000 1.003 127 G HN 0.861 nan 8.290 nan 0.000 0.549 128 G N -0.277 108.517 108.800 -0.009 0.000 2.641 128 G HA2 0.498 4.457 3.960 -0.001 0.000 0.278 128 G HA3 0.498 4.457 3.960 -0.001 0.000 0.278 128 G C -0.178 174.710 174.900 -0.019 0.000 0.655 128 G CA 1.307 46.399 45.100 -0.013 0.000 2.105 128 G HN 1.806 nan 8.290 nan 0.000 0.558 129 V N 1.620 121.530 119.914 -0.008 0.000 2.915 129 V HA 0.360 4.480 4.120 -0.001 0.000 0.273 129 V C -0.305 175.820 176.094 0.053 0.000 1.538 129 V CA -1.220 61.092 62.300 0.019 0.000 0.946 129 V CB 1.723 33.533 31.823 -0.021 0.000 1.183 129 V HN 0.721 nan 8.190 nan 0.000 0.446 130 R N 6.481 127.001 120.500 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 31.528 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 -1.186 175.994 177.300 -0.201 0.000 1.244 131 P CA 0.064 63.131 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 -0.067 120.167 120.300 -0.110 0.000 2.531 132 Y HA 0.312 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.671 177.538 175.900 -0.055 0.000 1.024 132 Y CA 0.306 58.331 58.100 -0.125 0.000 1.306 132 Y CB -0.296 38.057 38.460 -0.179 0.000 1.149 132 Y HN 0.339 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 4.366 3.960 -0.001 0.000 0.272 133 G HA3 0.406 4.366 3.960 -0.001 0.000 0.272 133 G C -0.880 174.056 174.900 0.059 0.000 0.801 133 G CA -0.054 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 -0.268 119.685 119.914 0.064 0.000 3.167 134 V HA 0.820 4.939 4.120 -0.001 0.000 0.293 134 V C -1.143 174.961 176.094 0.017 0.000 1.379 134 V CA -0.653 61.666 62.300 0.032 0.000 1.019 134 V CB 2.104 33.943 31.823 0.027 0.000 1.115 134 V HN 0.344 nan 8.190 nan 0.000 0.442 135 S N 4.168 119.862 115.700 -0.011 0.000 2.570 135 S HA 1.015 5.484 4.470 -0.001 0.000 0.286 135 S C -1.383 173.171 174.600 -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 64.818 63.200 -0.016 0.000 1.085 135 S HN 1.308 nan 8.310 nan 0.000 0.480 136 L N 0.314 121.469 121.223 -0.114 0.000 2.720 136 L HA 0.770 5.110 4.340 -0.001 0.000 0.261 136 L C -1.060 175.627 176.870 -0.304 0.000 1.046 136 L CA -1.023 53.672 54.840 -0.242 0.000 0.886 136 L CB 0.610 42.462 42.059 -0.345 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.808 118.518 120.570 -0.407 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.562 174.290 176.117 -0.441 0.000 1.066 137 I CA -0.528 60.592 61.300 -0.300 0.000 1.053 137 I CB 2.205 40.106 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.206 124.222 119.950 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 0.164 0.000 1.104 138 F CA -0.552 57.525 58.000 0.127 0.000 1.013 138 F CB 2.089 41.178 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.674 124.676 122.820 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 0.255 0.000 0.696 139 A CB 1.657 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 -0.151 108.786 108.800 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 -1.782 173.166 174.900 0.080 0.000 1.356 140 G CA -0.130 45.086 45.100 0.194 0.000 0.833 140 G HN 1.483 nan 8.290 nan 0.000 0.552 141 I N 1.567 122.175 120.570 0.064 0.000 2.406 141 I HA 0.562 4.732 4.170 -0.001 0.000 0.290 141 I C -1.092 175.078 176.117 0.088 0.000 0.999 141 I CA -0.658 60.668 61.300 0.044 0.000 1.124 141 I CB 1.409 39.407 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.357 125.791 120.400 0.056 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.487 176.790 176.300 0.005 0.000 1.143 142 D CA -0.238 53.779 54.000 0.028 0.000 1.096 142 D CB 0.576 41.395 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.670 119.120 119.800 -0.016 0.000 2.181 143 Q HA -0.029 4.310 4.340 -0.001 0.000 0.205 143 Q C 1.715 177.710 176.000 -0.007 0.000 0.980 143 Q CA 1.712 57.502 55.803 -0.021 0.000 0.862 143 Q CB -0.368 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 1.196 177.317 176.117 0.006 0.000 1.172 144 I CA 0.576 61.881 61.300 0.009 0.000 1.478 144 I CB 0.021 38.035 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.347 109.152 108.800 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 2.385 122.873 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.397 174.869 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.963 56.100 -0.041 0.000 0.901 147 R CB 1.956 32.335 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.669 123.724 121.223 -0.280 0.000 2.406 148 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 148 L C -1.811 174.825 176.870 -0.390 0.000 0.980 148 L CA -0.311 54.419 54.840 -0.182 0.000 0.831 148 L CB 1.285 43.276 42.059 -0.114 0.000 1.253 148 L HN 0.521 nan 8.230 nan 0.000 0.406 149 F N 2.753 122.815 119.950 0.186 0.000 2.603 149 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.415 175.504 175.800 0.197 0.000 1.066 149 F CA -0.620 57.526 58.000 0.244 0.000 0.941 149 F CB 2.078 41.229 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.072 120.722 120.400 0.416 0.000 2.547 150 D HA 0.528 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.890 176.300 0.252 0.000 1.099 150 D CA -0.491 53.626 54.000 0.195 0.000 0.901 150 D CB 1.862 42.650 40.800 -0.019 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.080 121.470 119.300 0.150 0.000 2.782 151 C HA 0.570 5.029 4.460 -0.001 0.000 0.328 151 C C -1.451 173.587 174.990 0.080 0.000 1.145 151 C CA -0.430 58.680 59.018 0.152 0.000 1.358 151 C CB 0.974 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 4.136 124.582 120.400 0.077 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.288 174.045 176.300 0.054 0.000 1.069 152 D CA -1.739 52.294 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 0.193 nan 8.370 nan 0.000 0.561 153 P HA -0.025 nan 4.420 nan 0.000 0.223 153 P C 0.934 178.271 177.300 0.063 0.000 1.144 153 P CA 1.877 65.016 63.100 0.065 0.000 0.783 153 P CB 0.054 31.791 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 0.352 4.671 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 1.068 53.129 52.037 0.039 0.000 0.735 154 A CB -1.155 17.861 19.000 0.027 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.689 107.144 108.800 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 0.639 nan 8.290 nan 0.000 0.527 156 T N 1.136 115.729 114.554 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 0.540 62.683 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 0.778 nan 8.240 nan 0.000 0.531 157 I N 2.587 123.226 120.570 0.114 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.577 174.663 176.117 0.204 0.000 1.066 157 I CA -0.876 60.527 61.300 0.172 0.000 1.053 157 I CB 1.907 39.976 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.559 123.446 118.700 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 0.255 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 0.587 nan 8.380 nan 0.000 0.476 159 E N 1.058 121.238 120.200 -0.033 0.000 2.216 159 E HA 0.354 4.703 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 0.707 30.083 29.700 -0.540 0.000 1.096 159 E HN 0.426 nan 8.360 nan 0.000 0.393 160 Y N 2.323 122.453 120.300 -0.285 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 -0.219 0.000 1.082 160 Y CA -0.898 57.081 58.100 -0.202 0.000 1.171 160 Y CB 1.150 39.510 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.500 120.880 120.400 -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 0.719 56.927 56.287 -0.132 0.000 0.988 161 K CB 0.680 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 -0.988 121.673 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.898 176.563 177.584 -0.205 0.000 1.050 162 A CA -0.254 51.590 52.037 -0.321 0.000 0.697 162 A CB 1.073 19.666 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.927 113.472 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.181 173.352 174.700 -0.279 0.000 1.667 163 T CA 0.680 62.567 62.100 -0.355 0.000 0.987 163 T CB 1.061 69.365 68.868 -0.941 0.000 1.652 163 T HN 2.599 nan 8.240 nan 0.000 0.496 164 A N 0.758 123.421 122.820 -0.262 0.000 2.583 164 A HA 0.981 5.300 4.320 -0.001 0.000 0.289 164 A C -1.697 175.785 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.326 52.037 -0.183 0.000 0.695 164 A CB 1.545 20.471 19.000 -0.124 0.000 1.290 164 A HN 1.131 nan 8.150 nan 0.000 0.419 165 I N -2.185 118.310 120.570 -0.124 0.000 3.021 165 I HA 0.675 4.844 4.170 -0.001 0.000 0.305 165 I C 0.379 176.453 176.117 -0.071 0.000 1.434 165 I CA 1.225 62.466 61.300 -0.098 0.000 0.969 165 I CB 1.867 39.799 38.000 -0.114 0.000 1.328 165 I HN 2.312 nan 8.210 nan 0.000 0.486 166 G N 2.148 110.918 108.800 -0.051 0.000 2.445 166 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.212 166 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.212 166 G C 0.430 175.316 174.900 -0.024 0.000 1.217 166 G CA 0.480 45.557 45.100 -0.038 0.000 1.002 166 G HN 1.114 nan 8.290 nan 0.000 0.574 167 S N -0.131 115.557 115.700 -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 2.402 60.596 58.200 -0.011 0.000 1.025 167 S CB -0.993 62.201 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 0.829 175.723 174.900 -0.009 0.000 1.348 168 G CA -0.099 44.998 45.100 -0.005 0.000 1.319 168 G HN 0.586 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 0.448 120.855 120.400 0.011 0.000 2.157 170 D HA -0.253 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 1.657 55.672 54.000 0.024 0.000 0.854 170 D CB -0.180 40.636 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.098 123.940 122.820 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 1.656 53.728 52.037 0.058 0.000 0.614 171 A CB -1.163 17.868 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.395 119.551 119.914 0.053 0.000 2.324 172 V HA -0.214 3.905 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 64.915 62.300 0.036 0.000 1.042 172 V CB -0.418 31.380 31.823 -0.041 0.000 0.650 172 V HN 0.384 nan 8.190 nan 0.000 0.450 173 V N -0.153 119.780 119.914 0.030 0.000 2.332 173 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 173 V C 2.628 178.774 176.094 0.087 0.000 1.055 173 V CA 2.859 65.178 62.300 0.032 0.000 1.038 173 V CB -0.296 31.535 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.205 115.556 115.700 0.103 0.000 2.368 174 S HA -0.157 4.313 4.470 -0.001 0.000 0.224 174 S C 1.697 176.402 174.600 0.176 0.000 1.029 174 S CA 1.691 59.958 58.200 0.111 0.000 0.988 174 S CB -0.520 62.729 63.200 0.080 0.000 0.838 174 S HN 0.715 nan 8.310 nan 0.000 0.462 175 F N 2.918 122.884 119.950 0.026 0.000 2.069 175 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 175 F C 1.816 177.649 175.800 0.056 0.000 1.113 175 F CA 1.131 59.152 58.000 0.035 0.000 1.214 175 F CB -0.723 38.294 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 0.434 0.000 1.989 176 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 176 L C 2.485 179.514 176.870 0.266 0.000 1.071 176 L CA 2.149 57.176 54.840 0.312 0.000 0.749 176 L CB -1.939 40.187 42.059 0.111 0.000 0.890 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.074 120.379 120.200 0.174 0.000 2.208 177 E HA -0.272 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 1.834 58.311 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 -0.203 120.384 120.500 0.144 0.000 2.051 178 R HA 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.380 177.750 176.300 0.116 0.000 1.188 178 R CA 1.028 57.182 56.100 0.090 0.000 0.992 178 R CB -0.043 30.264 30.300 0.011 0.000 0.883 178 R HN 0.090 nan 8.270 nan 0.000 0.444 179 E N 0.270 120.577 120.200 0.178 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.919 175.832 176.600 0.250 0.000 1.056 179 E CA -0.316 56.205 56.400 0.202 0.000 0.892 179 E CB 0.235 30.075 29.700 0.233 0.000 1.049 179 E HN 0.241 nan 8.360 nan 0.000 0.465 180 Y N 2.021 122.408 120.300 0.146 0.000 2.465 180 Y HA 0.119 4.669 4.550 -0.001 0.000 0.331 180 Y C -0.200 175.748 175.900 0.080 0.000 1.102 180 Y CA -0.420 57.744 58.100 0.107 0.000 1.358 180 Y CB 0.456 38.968 38.460 0.087 0.000 1.213 180 Y HN -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.601 125.576 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.653 176.769 176.600 -0.806 0.000 1.025 181 K CA -0.395 55.564 56.287 -0.548 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 3.343 123.229 120.200 -0.524 0.000 2.223 182 E HA -0.324 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 -0.178 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 -0.220 118.449 118.700 -0.051 0.000 2.758 183 N HA 0.173 4.912 4.740 -0.001 0.000 0.293 183 N C -1.164 174.360 175.510 0.024 0.000 1.273 183 N CA -0.468 52.594 53.050 0.021 0.000 1.022 183 N CB 0.206 38.712 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 0.222 4.561 4.340 -0.001 0.000 0.271 184 L C -2.225 174.655 176.870 0.017 0.000 1.178 184 L CA -1.689 53.141 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 0.470 177.615 177.300 -0.259 0.000 1.205 185 P CA -0.091 62.969 63.100 -0.067 0.000 0.771 185 P CB 0.585 32.264 31.700 -0.034 0.000 0.858 186 E N 3.491 123.361 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.019 176.600 -0.406 0.000 1.074 186 E CA 2.186 58.050 56.400 -0.893 0.000 0.930 186 E CB -0.149 29.144 29.700 -0.678 0.000 0.806 186 E HN 0.332 nan 8.360 nan 0.000 0.478 187 K N 0.036 120.347 120.400 -0.149 0.000 2.044 187 K HA -0.238 4.081 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 2.122 58.441 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 -0.425 119.760 120.200 -0.024 0.000 2.152 188 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 188 E C 1.968 178.543 176.600 -0.041 0.000 0.983 188 E CA 0.741 57.135 56.400 -0.009 0.000 0.818 188 E CB -0.033 29.656 29.700 -0.017 0.000 0.758 188 E HN 0.407 nan 8.360 nan 0.000 0.467 189 A N 1.390 124.140 122.820 -0.117 0.000 1.877 189 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 189 A C 2.468 179.987 177.584 -0.108 0.000 1.186 189 A CA 1.454 53.434 52.037 -0.096 0.000 0.620 189 A CB -0.938 17.969 19.000 -0.155 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.111 119.678 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.904 4.120 -0.001 0.000 0.249 190 V C 2.313 178.303 176.094 -0.174 0.000 1.059 190 V CA 3.244 65.374 62.300 -0.283 0.000 1.051 190 V CB -1.135 30.353 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.382 115.910 114.554 -0.043 0.000 2.595 191 T HA -0.203 4.146 4.350 -0.001 0.000 0.264 191 T C 1.832 176.528 174.700 -0.008 0.000 1.058 191 T CA 2.127 64.260 62.100 0.054 0.000 1.166 191 T CB -0.624 68.315 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.415 192 L N 1.602 122.819 121.223 -0.010 0.000 2.064 192 L HA -0.099 4.241 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 2.380 57.203 54.840 -0.029 0.000 0.766 192 L CB -1.307 40.766 42.059 0.023 0.000 0.890 192 L HN 0.318 nan 8.230 nan 0.000 0.435 193 G N -0.383 108.341 108.800 -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 1.718 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.937 45.936 45.100 -0.168 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.341 120.823 120.570 -0.146 0.000 2.315 194 I HA -0.171 3.998 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 1.873 63.108 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 1.457 57.695 56.287 -0.081 0.000 0.932 195 K CB -0.218 32.293 32.500 0.018 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.451 123.831 122.820 -0.733 0.000 1.883 196 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 196 A C 2.079 179.451 177.584 -0.353 0.000 1.186 196 A CA 1.610 53.004 52.037 -1.070 0.000 0.624 196 A CB -0.724 17.645 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 -0.133 4.206 4.340 -0.001 0.000 0.208 197 L C 2.171 179.004 176.870 -0.061 0.000 1.077 197 L CA 2.529 57.296 54.840 -0.122 0.000 0.747 197 L CB -0.591 41.403 42.059 -0.109 0.000 0.896 197 L HN 0.419 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 2.338 58.627 56.287 0.004 0.000 0.960 198 K CB -0.419 32.094 32.500 0.023 0.000 0.732 198 K HN 0.617 nan 8.250 nan 0.000 0.444 199 S N 0.580 116.336 115.700 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 2.200 60.486 58.200 0.144 0.000 1.159 199 S CB -1.244 62.148 63.200 0.320 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.468 117.219 115.700 0.085 0.000 2.523 200 S HA -0.076 4.393 4.470 -0.001 0.000 0.226 200 S C 1.817 176.435 174.600 0.031 0.000 1.062 200 S CA 1.390 59.622 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 1.382 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.386 4.340 -0.001 0.000 0.220 201 L C 1.083 177.961 176.870 0.012 0.000 1.133 201 L CA 1.572 56.417 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 0.275 120.487 120.200 0.020 0.000 2.441 202 E HA -0.110 4.239 4.350 -0.001 0.000 0.210 202 E C 1.566 178.180 176.600 0.024 0.000 1.306 202 E CA 0.002 56.415 56.400 0.022 0.000 1.307 202 E CB -0.424 29.293 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.302 119.910 120.200 0.020 0.000 2.152 203 E HA -0.062 4.287 4.350 -0.001 0.000 0.192 203 E C 1.077 177.686 176.600 0.014 0.000 0.983 203 E CA 0.781 57.192 56.400 0.018 0.000 0.818 203 E CB 0.032 29.741 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.074 109.881 108.800 0.012 0.000 3.496 204 G HA2 0.027 3.987 3.960 -0.001 0.000 0.273 204 G HA3 0.027 3.987 3.960 -0.001 0.000 0.273 204 G C 0.571 175.478 174.900 0.011 0.000 1.279 204 G CA 0.527 45.632 45.100 0.010 0.000 1.041 204 G HN 0.279 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 2.112 58.521 56.400 0.015 0.000 2.222 205 E CB -1.381 28.327 29.700 0.013 0.000 1.890 205 E HN 0.539 nan 8.360 nan 0.000 0.299 206 E N 0.344 120.551 120.200 0.012 0.000 2.415 206 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 206 E C 0.977 177.583 176.600 0.010 0.000 1.016 206 E CA 0.388 56.795 56.400 0.011 0.000 0.924 206 E CB 0.258 29.963 29.700 0.009 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.210 126.439 121.223 0.011 0.000 2.395 207 L HA 0.028 4.367 4.340 -0.001 0.000 0.218 207 L C 0.757 177.630 176.870 0.005 0.000 1.130 207 L CA 1.237 56.081 54.840 0.007 0.000 0.826 207 L CB -0.810 41.256 42.059 0.011 0.000 0.941 207 L HN 0.760 nan 8.230 nan 0.000 0.451 208 K N -0.631 119.774 120.400 0.008 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.214 176.393 176.600 0.011 0.000 1.716 208 K CA 1.661 57.952 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 4.901 4.320 -0.001 0.000 0.324 209 A C -2.524 175.062 177.584 0.003 0.000 1.375 209 A CA -1.202 50.843 52.037 0.013 0.000 0.882 209 A CB 0.854 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 0.249 nan 4.420 nan 0.000 0.274 210 P C -0.386 176.897 177.300 -0.029 0.000 1.237 210 P CA -0.226 62.859 63.100 -0.026 0.000 0.793 210 P CB 0.741 32.418 31.700 -0.039 0.000 0.977 211 E N 1.798 121.969 120.200 -0.049 0.000 2.145 211 E HA 0.523 4.873 4.350 -0.001 0.000 0.270 211 E C -1.194 175.348 176.600 -0.096 0.000 0.906 211 E CA -0.641 55.730 56.400 -0.049 0.000 0.761 211 E CB 0.607 30.281 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.799 123.294 120.570 -0.125 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.782 174.191 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.640 61.300 -0.266 0.000 1.038 212 I CB 1.707 39.406 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.525 127.235 122.820 -0.183 0.000 2.587 213 A HA 0.899 5.218 4.320 -0.001 0.000 0.293 213 A C -1.200 176.481 177.584 0.161 0.000 1.087 213 A CA -0.167 51.908 52.037 0.064 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 0.050 115.966 115.700 0.360 0.000 2.588 214 S HA 0.818 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 57.864 58.200 0.283 0.000 0.824 214 S CB 1.200 64.591 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.705 121.123 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.919 4.170 -0.001 0.000 0.302 215 I C -1.350 174.638 176.117 -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 4.902 119.377 114.554 -0.132 0.000 2.893 216 T HA 0.345 4.694 4.350 -0.001 0.000 0.293 216 T C -0.853 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.356 61.705 62.100 -0.063 0.000 0.988 216 T CB 1.577 70.488 68.868 0.072 0.000 1.043 216 T HN 0.513 nan 8.240 nan 0.000 0.461 217 V N 4.958 124.838 119.914 -0.056 0.000 2.790 217 V HA 0.354 4.473 4.120 -0.001 0.000 0.304 217 V C 1.633 177.733 176.094 0.011 0.000 1.142 217 V CA 2.666 64.956 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 1.560 nan 8.190 nan 0.000 0.504 218 G N 4.452 113.277 108.800 0.042 0.000 2.254 218 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.216 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 0.321 45.451 45.100 0.051 0.000 0.622 218 G HN 1.426 nan 8.290 nan 0.000 0.507 219 N N -0.530 118.176 118.700 0.009 0.000 3.204 219 N HA 0.470 5.210 4.740 -0.001 0.000 0.285 219 N C -0.597 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.117 53.050 -0.069 0.000 0.832 219 N CB 0.856 39.310 38.487 -0.055 0.000 1.645 219 N HN 0.281 nan 8.380 nan 0.000 0.586 220 K N -0.611 119.553 120.400 -0.393 0.000 2.120 220 K HA 0.198 4.518 4.320 -0.001 0.000 0.245 220 K C -0.566 175.886 176.600 -0.246 0.000 1.024 220 K CA -0.313 55.651 56.287 -0.538 0.000 0.906 220 K CB 0.322 32.584 32.500 -0.398 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 0.559 176.445 175.900 -0.024 0.000 1.220 221 Y CA 0.528 58.587 58.100 -0.068 0.000 1.430 221 Y CB 0.672 39.110 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.914 125.573 120.500 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 0.568 30.938 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.142 125.829 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.373 175.893 176.117 0.248 0.000 1.019 223 I CA -0.804 60.618 61.300 0.203 0.000 1.302 223 I CB 0.686 38.743 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.263 125.577 120.300 0.023 0.000 2.526 224 Y HA -0.012 4.537 4.550 -0.001 0.000 0.330 224 Y C 0.967 176.884 175.900 0.029 0.000 1.156 224 Y CA -0.826 57.289 58.100 0.024 0.000 1.419 224 Y CB 0.069 38.530 38.460 0.001 0.000 1.250 224 Y HN 0.530 nan 8.280 nan 0.000 0.540 225 D N 2.605 123.077 120.400 0.119 0.000 2.313 225 D HA 0.020 4.659 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 1.055 41.876 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 4.011 4.340 -0.001 0.000 0.215 226 Q C 1.249 177.297 176.000 0.080 0.000 1.015 226 Q CA 2.405 58.250 55.803 0.069 0.000 0.890 226 Q CB 0.074 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 0.343 120.581 120.200 0.063 0.000 2.072 227 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 227 E C 1.711 178.364 176.600 0.088 0.000 0.985 227 E CA 1.411 57.845 56.400 0.056 0.000 0.801 227 E CB -0.213 29.503 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.333 120.602 120.200 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 1.340 57.860 56.400 0.201 0.000 0.801 228 E CB -0.061 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 0.999 121.143 119.914 0.383 0.000 2.358 229 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 229 V C 2.322 178.609 176.094 0.322 0.000 1.047 229 V CA 2.341 64.874 62.300 0.390 0.000 1.035 229 V CB -0.392 31.550 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.116 120.395 120.400 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 58.147 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 -0.353 120.088 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.326 177.778 176.600 -0.248 0.000 1.050 231 K CA 1.289 57.494 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.342 32.500 -0.280 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.598 120.570 119.950 0.035 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.078 176.885 175.800 0.011 0.000 1.115 232 F CA -0.504 57.510 58.000 0.023 0.000 1.450 232 F CB -0.196 38.821 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