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 3gmh_1_E DATA FIRST_RESID 10 DATA SEQUENCE SITLRGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY GLTLLVTTDL DATA SEQUENCE ELIKYLNNVV EQLKDWLYKc SVQKLVVVIS NIESGEVLER WQFDIEcDKT DATA SEQUENCE AXXXXXXXEK SQKAIQDEIR SVIRQITATV TFLPLLEVSC SFDLLIYTDK DATA SEQUENCE DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY KIPVN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.631 174.600 0.052 0.000 1.055 10 S CA 0.000 58.226 58.200 0.043 0.000 1.107 10 S CB 0.000 63.222 63.200 0.037 0.000 0.593 11 I N 2.072 122.678 120.570 0.060 0.000 2.802 11 I HA 0.717 4.888 4.170 0.001 0.000 0.298 11 I C 0.115 176.281 176.117 0.081 0.000 1.176 11 I CA -0.098 61.248 61.300 0.075 0.000 1.025 11 I CB 2.354 40.409 38.000 0.091 0.000 1.243 11 I HN 1.156 nan 8.210 nan 0.000 0.424 12 T N 1.464 116.075 114.554 0.096 0.000 2.930 12 T HA 0.431 4.781 4.350 0.001 0.000 0.290 12 T C 0.774 175.565 174.700 0.151 0.000 1.052 12 T CA -0.646 61.518 62.100 0.106 0.000 1.017 12 T CB 1.748 70.675 68.868 0.099 0.000 1.137 12 T HN 0.306 nan 8.240 nan 0.000 0.511 13 L N 0.606 121.929 121.223 0.167 0.000 2.127 13 L HA 0.038 4.379 4.340 0.001 0.000 0.211 13 L C 2.728 179.809 176.870 0.351 0.000 1.089 13 L CA 1.692 56.685 54.840 0.254 0.000 0.757 13 L CB -1.212 40.951 42.059 0.175 0.000 0.899 13 L HN 0.848 nan 8.230 nan 0.000 0.434 14 R N -0.446 120.221 120.500 0.278 0.000 2.134 14 R HA -0.187 4.153 4.340 0.001 0.000 0.248 14 R C 1.971 178.336 176.300 0.108 0.000 1.143 14 R CA 2.117 58.315 56.100 0.163 0.000 0.957 14 R CB -0.981 29.382 30.300 0.105 0.000 0.867 14 R HN 0.494 nan 8.270 nan 0.000 0.441 15 G N -2.534 106.343 108.800 0.129 0.000 2.747 15 G HA2 -0.071 3.890 3.960 0.001 0.000 0.202 15 G HA3 -0.071 3.890 3.960 0.001 0.000 0.202 15 G C 1.180 176.167 174.900 0.146 0.000 1.090 15 G CA 0.391 45.556 45.100 0.108 0.000 0.779 15 G HN 0.377 nan 8.290 nan 0.000 0.535 16 S N 1.044 116.862 115.700 0.198 0.000 2.419 16 S HA 0.007 4.478 4.470 0.001 0.000 0.235 16 S C 2.611 177.337 174.600 0.209 0.000 1.019 16 S CA 1.760 60.116 58.200 0.259 0.000 0.982 16 S CB -0.297 63.111 63.200 0.346 0.000 0.789 16 S HN 0.503 nan 8.310 nan 0.000 0.490 17 A N 1.248 124.188 122.820 0.202 0.000 1.877 17 A HA -0.079 4.241 4.320 0.001 0.000 0.216 17 A C 2.088 179.696 177.584 0.040 0.000 1.186 17 A CA 1.518 53.601 52.037 0.077 0.000 0.620 17 A CB -0.664 18.457 19.000 0.203 0.000 0.822 17 A HN 0.705 nan 8.150 nan 0.000 0.443 18 E N -0.183 120.060 120.200 0.072 0.000 2.031 18 E HA -0.163 4.187 4.350 0.001 0.000 0.193 18 E C 1.993 178.658 176.600 0.107 0.000 0.994 18 E CA 1.280 57.716 56.400 0.061 0.000 0.800 18 E CB -0.409 29.317 29.700 0.043 0.000 0.752 18 E HN 0.675 nan 8.360 nan 0.000 0.447 19 I N 1.175 121.830 120.570 0.142 0.000 2.143 19 I HA -0.329 3.841 4.170 0.001 0.000 0.245 19 I C 2.508 178.791 176.117 0.278 0.000 1.068 19 I CA 1.193 62.613 61.300 0.200 0.000 1.326 19 I CB -0.480 37.650 38.000 0.216 0.000 1.028 19 I HN -0.010 nan 8.210 nan 0.000 0.412 20 V N 0.837 120.921 119.914 0.284 0.000 2.358 20 V HA -0.265 3.856 4.120 0.001 0.000 0.246 20 V C 2.718 179.128 176.094 0.527 0.000 1.047 20 V CA 1.868 64.433 62.300 0.443 0.000 1.035 20 V CB -1.012 30.973 31.823 0.269 0.000 0.658 20 V HN 0.513 nan 8.190 nan 0.000 0.452 21 A N -0.383 122.599 122.820 0.271 0.000 1.883 21 A HA -0.312 4.009 4.320 0.001 0.000 0.217 21 A C 2.291 179.998 177.584 0.205 0.000 1.186 21 A CA 2.187 54.343 52.037 0.198 0.000 0.624 21 A CB -0.616 18.418 19.000 0.057 0.000 0.822 21 A HN 0.602 nan 8.150 nan 0.000 0.444 22 E N -1.254 119.037 120.200 0.152 0.000 2.070 22 E HA -0.251 4.100 4.350 0.001 0.000 0.197 22 E C 1.805 178.480 176.600 0.125 0.000 1.004 22 E CA 1.645 58.074 56.400 0.050 0.000 0.805 22 E CB -0.300 29.457 29.700 0.095 0.000 0.744 22 E HN 0.616 nan 8.360 nan 0.000 0.451 23 F N 0.436 120.489 119.950 0.172 0.000 2.091 23 F HA -0.242 4.285 4.527 0.000 0.000 0.299 23 F C 1.837 177.614 175.800 -0.038 0.000 1.103 23 F CA 1.660 59.711 58.000 0.086 0.000 1.228 23 F CB -0.573 38.386 39.000 -0.068 0.000 0.984 23 F HN 0.013 nan 8.300 nan 0.000 0.477 24 F N -0.154 119.711 119.950 -0.142 0.000 2.216 24 F HA -0.157 4.371 4.527 0.002 0.000 0.300 24 F C 2.908 178.536 175.800 -0.287 0.000 1.085 24 F CA 1.520 59.325 58.000 -0.326 0.000 1.326 24 F CB -1.200 37.732 39.000 -0.113 0.000 1.027 24 F HN 0.061 nan 8.300 nan 0.000 0.497 25 S N -0.078 115.584 115.700 -0.065 0.000 2.354 25 S HA -0.208 4.263 4.470 0.001 0.000 0.219 25 S C 2.124 176.621 174.600 -0.172 0.000 1.035 25 S CA 1.544 59.643 58.200 -0.168 0.000 1.037 25 S CB -0.654 62.347 63.200 -0.332 0.000 0.956 25 S HN 0.325 nan 8.310 nan 0.000 0.428 26 F N 1.385 121.274 119.950 -0.100 0.000 2.134 26 F HA -0.013 4.515 4.527 0.002 0.000 0.299 26 F C 2.668 178.320 175.800 -0.247 0.000 1.097 26 F CA 0.551 58.486 58.000 -0.109 0.000 1.264 26 F CB -0.823 38.197 39.000 0.034 0.000 1.001 26 F HN 0.406 nan 8.300 nan 0.000 0.479 27 G N 0.801 109.401 108.800 -0.334 0.000 2.480 27 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 27 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 27 G C 1.617 176.310 174.900 -0.344 0.000 1.200 27 G CA 1.046 45.827 45.100 -0.532 0.000 0.782 27 G HN 0.315 nan 8.290 nan 0.000 0.554 28 I N 0.813 121.205 120.570 -0.296 0.000 2.264 28 I HA -0.200 3.971 4.170 0.001 0.000 0.248 28 I C 2.619 178.640 176.117 -0.160 0.000 1.111 28 I CA 0.880 62.062 61.300 -0.196 0.000 1.382 28 I CB -0.371 37.582 38.000 -0.080 0.000 1.060 28 I HN 0.210 nan 8.210 nan 0.000 0.418 29 N N 0.567 119.230 118.700 -0.060 0.000 2.039 29 N HA -0.144 4.597 4.740 0.001 0.000 0.193 29 N C 1.980 177.512 175.510 0.037 0.000 1.044 29 N CA 1.622 54.719 53.050 0.079 0.000 0.847 29 N CB -0.118 38.469 38.487 0.167 0.000 1.030 29 N HN 0.182 nan 8.380 nan 0.000 0.422 30 S N 1.120 116.796 115.700 -0.041 0.000 2.419 30 S HA 0.009 4.479 4.470 0.001 0.000 0.233 30 S C 2.035 176.528 174.600 -0.178 0.000 1.016 30 S CA 0.473 58.618 58.200 -0.091 0.000 0.974 30 S CB -0.054 63.084 63.200 -0.103 0.000 0.786 30 S HN 0.261 nan 8.310 nan 0.000 0.492 31 I N 0.942 121.337 120.570 -0.292 0.000 2.193 31 I HA -0.146 4.025 4.170 0.001 0.000 0.240 31 I C 2.062 177.986 176.117 -0.320 0.000 1.084 31 I CA 1.114 62.134 61.300 -0.466 0.000 1.365 31 I CB -0.533 37.045 38.000 -0.703 0.000 1.064 31 I HN 0.267 nan 8.210 nan 0.000 0.410 32 L N -0.203 120.860 121.223 -0.266 0.000 2.042 32 L HA -0.285 4.056 4.340 0.001 0.000 0.210 32 L C 2.746 179.495 176.870 -0.201 0.000 1.076 32 L CA 1.727 56.426 54.840 -0.235 0.000 0.749 32 L CB -0.774 41.180 42.059 -0.175 0.000 0.893 32 L HN 0.275 nan 8.230 nan 0.000 0.432 33 Y N 0.878 120.912 120.300 -0.444 0.000 2.184 33 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 33 Y C 2.519 178.159 175.900 -0.434 0.000 1.129 33 Y CA 1.404 59.022 58.100 -0.804 0.000 1.144 33 Y CB -0.154 37.672 38.460 -1.058 0.000 0.995 33 Y HN 0.145 nan 8.280 nan 0.000 0.513 34 Q N -0.151 119.483 119.800 -0.276 0.000 2.515 34 Q HA -0.062 4.278 4.340 0.001 0.000 0.212 34 Q C 1.269 177.131 176.000 -0.229 0.000 0.970 34 Q CA 0.295 55.944 55.803 -0.256 0.000 0.941 34 Q CB 0.197 28.864 28.738 -0.118 0.000 0.998 34 Q HN 0.348 nan 8.270 nan 0.000 0.518 35 R N -1.412 118.947 120.500 -0.235 0.000 2.257 35 R HA 0.150 4.490 4.340 0.001 0.000 0.195 35 R C 1.184 177.396 176.300 -0.146 0.000 0.921 35 R CA 0.879 56.902 56.100 -0.128 0.000 1.069 35 R CB 0.549 30.820 30.300 -0.048 0.000 1.115 35 R HN 0.279 nan 8.270 nan 0.000 0.571 36 G N 1.209 109.886 108.800 -0.205 0.000 2.135 36 G HA2 -0.181 3.780 3.960 0.001 0.000 0.183 36 G HA3 -0.181 3.780 3.960 0.001 0.000 0.183 36 G C 0.682 175.521 174.900 -0.103 0.000 1.004 36 G CA 0.119 45.129 45.100 -0.150 0.000 0.677 36 G HN 0.092 nan 8.290 nan 0.000 0.512 37 I N -0.254 120.221 120.570 -0.158 0.000 2.163 37 I HA 0.127 4.298 4.170 0.001 0.000 0.240 37 I C 1.412 177.378 176.117 -0.252 0.000 1.081 37 I CA 0.673 61.814 61.300 -0.266 0.000 1.353 37 I CB -1.023 36.690 38.000 -0.478 0.000 1.054 37 I HN 0.373 nan 8.210 nan 0.000 0.407 38 Y N 0.061 120.433 120.300 0.119 0.000 2.487 38 Y HA 0.386 4.936 4.550 0.001 0.000 0.337 38 Y C -1.898 174.133 175.900 0.218 0.000 1.076 38 Y CA -2.737 55.478 58.100 0.193 0.000 1.115 38 Y CB 0.768 39.385 38.460 0.261 0.000 1.235 38 Y HN -0.082 nan 8.280 nan 0.000 0.468 39 P HA -0.072 nan 4.420 nan 0.000 0.266 39 P C 0.295 177.770 177.300 0.292 0.000 1.186 39 P CA 0.489 63.721 63.100 0.220 0.000 0.767 39 P CB 0.676 32.475 31.700 0.165 0.000 0.820 40 S N 1.393 117.181 115.700 0.146 0.000 2.399 40 S HA -0.181 4.289 4.470 0.001 0.000 0.231 40 S C 1.364 176.168 174.600 0.341 0.000 1.022 40 S CA 1.008 59.310 58.200 0.171 0.000 0.983 40 S CB -0.658 62.562 63.200 0.033 0.000 0.803 40 S HN 0.687 nan 8.310 nan 0.000 0.480 41 E N 1.582 121.923 120.200 0.234 0.000 2.481 41 E HA -0.032 4.318 4.350 0.001 0.000 0.195 41 E C 1.041 177.757 176.600 0.192 0.000 1.047 41 E CA 0.795 57.307 56.400 0.186 0.000 0.867 41 E CB -0.997 28.764 29.700 0.103 0.000 0.858 41 E HN 0.416 nan 8.360 nan 0.000 0.513 42 T N 0.813 115.530 114.554 0.272 0.000 2.803 42 T HA -0.050 4.301 4.350 0.001 0.000 0.269 42 T C 0.171 174.833 174.700 -0.063 0.000 1.052 42 T CA 1.000 63.137 62.100 0.062 0.000 1.136 42 T CB -0.222 68.629 68.868 -0.028 0.000 0.864 42 T HN 0.099 nan 8.240 nan 0.000 0.467 43 F N 0.423 120.409 119.950 0.060 0.000 2.440 43 F HA 0.578 5.106 4.527 0.001 0.000 0.328 43 F C 0.634 176.403 175.800 -0.052 0.000 1.070 43 F CA -1.319 56.678 58.000 -0.004 0.000 1.011 43 F CB 1.119 40.096 39.000 -0.038 0.000 1.226 43 F HN -0.303 nan 8.300 nan 0.000 0.491 44 T N 0.806 115.418 114.554 0.096 0.000 2.912 44 T HA 0.437 4.788 4.350 0.001 0.000 0.288 44 T C -0.676 174.007 174.700 -0.028 0.000 1.030 44 T CA -0.756 61.355 62.100 0.020 0.000 1.020 44 T CB 0.966 69.833 68.868 -0.002 0.000 1.056 44 T HN 0.611 nan 8.240 nan 0.000 0.480 45 R N 2.424 122.893 120.500 -0.051 0.000 2.234 45 R HA 0.586 4.926 4.340 0.001 0.000 0.324 45 R C -0.481 175.775 176.300 -0.074 0.000 1.054 45 R CA -0.374 55.675 56.100 -0.086 0.000 0.912 45 R CB 0.235 30.491 30.300 -0.073 0.000 1.030 45 R HN 0.511 nan 8.270 nan 0.000 0.455 46 V N 0.934 120.789 119.914 -0.099 0.000 3.130 46 V HA 0.511 4.632 4.120 0.001 0.000 0.310 46 V C -1.488 174.517 176.094 -0.148 0.000 1.158 46 V CA -1.111 61.131 62.300 -0.097 0.000 1.029 46 V CB 2.510 34.295 31.823 -0.063 0.000 1.057 46 V HN 0.584 nan 8.190 nan 0.000 0.436 47 Q N 2.104 121.819 119.800 -0.140 0.000 2.325 47 Q HA 0.747 5.087 4.340 0.001 0.000 0.262 47 Q C -0.859 174.991 176.000 -0.249 0.000 0.968 47 Q CA -0.359 55.344 55.803 -0.166 0.000 0.877 47 Q CB 1.724 30.398 28.738 -0.107 0.000 1.253 47 Q HN 0.804 nan 8.270 nan 0.000 0.448 48 K N 0.823 121.011 120.400 -0.354 0.000 2.568 48 K HA 0.301 4.621 4.320 0.001 0.000 0.273 48 K C -1.111 175.302 176.600 -0.310 0.000 0.951 48 K CA -0.540 55.460 56.287 -0.478 0.000 0.854 48 K CB 0.736 32.675 32.500 -0.935 0.000 1.424 48 K HN 0.536 nan 8.250 nan 0.000 0.427 49 Y N 1.062 121.285 120.300 -0.129 0.000 4.881 49 Y HA -0.321 4.229 4.550 0.000 0.000 0.241 49 Y C 1.107 176.961 175.900 -0.077 0.000 0.985 49 Y CA 1.299 59.348 58.100 -0.085 0.000 1.976 49 Y CB -1.444 36.959 38.460 -0.095 0.000 1.528 49 Y HN 1.038 nan 8.280 nan 0.000 0.581 50 G N -0.465 108.342 108.800 0.011 0.000 2.157 50 G HA2 -0.281 3.680 3.960 0.001 0.000 0.248 50 G HA3 -0.281 3.680 3.960 0.001 0.000 0.248 50 G C 0.081 174.971 174.900 -0.016 0.000 0.979 50 G CA 0.315 45.412 45.100 -0.003 0.000 0.650 50 G HN 0.441 nan 8.290 nan 0.000 0.529 51 L N -0.583 120.623 121.223 -0.028 0.000 2.491 51 L HA 0.814 5.154 4.340 0.001 0.000 0.264 51 L C 0.308 177.121 176.870 -0.096 0.000 1.053 51 L CA -0.914 53.896 54.840 -0.050 0.000 0.858 51 L CB 1.257 43.291 42.059 -0.040 0.000 1.519 51 L HN 0.017 nan 8.230 nan 0.000 0.508 52 T N 2.122 116.617 114.554 -0.099 0.000 2.842 52 T HA 0.619 4.970 4.350 0.001 0.000 0.308 52 T C -0.254 174.353 174.700 -0.155 0.000 1.041 52 T CA -0.438 61.586 62.100 -0.126 0.000 0.964 52 T CB 0.485 69.296 68.868 -0.095 0.000 0.972 52 T HN 0.239 nan 8.240 nan 0.000 0.460 53 L N 2.258 123.353 121.223 -0.213 0.000 2.335 53 L HA 0.762 5.103 4.340 0.001 0.000 0.268 53 L C -0.745 175.983 176.870 -0.237 0.000 1.016 53 L CA -1.519 53.185 54.840 -0.226 0.000 0.805 53 L CB 0.684 42.585 42.059 -0.265 0.000 1.311 53 L HN 0.322 nan 8.230 nan 0.000 0.456 54 L N 1.550 122.608 121.223 -0.275 0.000 2.341 54 L HA 0.648 4.988 4.340 0.001 0.000 0.278 54 L C -0.140 176.765 176.870 0.058 0.000 1.005 54 L CA -0.527 54.166 54.840 -0.246 0.000 0.818 54 L CB 1.707 43.317 42.059 -0.748 0.000 1.259 54 L HN 0.387 nan 8.230 nan 0.000 0.418 55 V N -1.006 118.998 119.914 0.150 0.000 2.881 55 V HA 0.727 4.847 4.120 0.001 0.000 0.316 55 V C 0.139 176.295 176.094 0.103 0.000 1.070 55 V CA -0.447 61.975 62.300 0.202 0.000 0.976 55 V CB 1.786 33.701 31.823 0.153 0.000 1.038 55 V HN 0.762 nan 8.190 nan 0.000 0.446 56 T N 1.185 115.652 114.554 -0.145 0.000 2.849 56 T HA 0.400 4.750 4.350 0.001 0.000 0.284 56 T C 0.825 175.327 174.700 -0.330 0.000 1.004 56 T CA 0.641 62.372 62.100 -0.615 0.000 1.021 56 T CB 1.209 69.638 68.868 -0.732 0.000 1.013 56 T HN 1.011 nan 8.240 nan 0.000 0.527 57 T N 1.279 115.619 114.554 -0.358 0.000 2.999 57 T HA 0.148 4.499 4.350 0.001 0.000 0.247 57 T C 0.269 174.848 174.700 -0.202 0.000 1.012 57 T CA -0.252 61.725 62.100 -0.206 0.000 1.048 57 T CB -0.068 68.712 68.868 -0.146 0.000 1.020 57 T HN 0.675 nan 8.240 nan 0.000 0.478 58 D N 2.277 122.510 120.400 -0.278 0.000 2.570 58 D HA -0.052 4.588 4.640 0.001 0.000 0.243 58 D C 1.136 177.328 176.300 -0.180 0.000 1.171 58 D CA -0.139 53.713 54.000 -0.247 0.000 0.879 58 D CB 0.604 41.181 40.800 -0.371 0.000 1.143 58 D HN -0.020 nan 8.370 nan 0.000 0.511 59 L N 4.879 126.028 121.223 -0.124 0.000 2.042 59 L HA -0.174 4.167 4.340 0.001 0.000 0.210 59 L C 1.878 178.709 176.870 -0.066 0.000 1.076 59 L CA 1.829 56.618 54.840 -0.084 0.000 0.749 59 L CB -0.393 41.628 42.059 -0.064 0.000 0.893 59 L HN 0.525 nan 8.230 nan 0.000 0.432 60 E N -0.713 119.444 120.200 -0.073 0.000 2.038 60 E HA -0.288 4.063 4.350 0.001 0.000 0.195 60 E C 2.117 178.721 176.600 0.006 0.000 1.000 60 E CA 1.649 58.030 56.400 -0.032 0.000 0.803 60 E CB -0.453 29.221 29.700 -0.043 0.000 0.750 60 E HN 0.418 nan 8.360 nan 0.000 0.448 61 L N 0.967 122.146 121.223 -0.074 0.000 2.201 61 L HA -0.089 4.252 4.340 0.001 0.000 0.212 61 L C 1.924 178.796 176.870 0.002 0.000 1.105 61 L CA 1.278 56.088 54.840 -0.050 0.000 0.775 61 L CB -0.062 41.876 42.059 -0.202 0.000 0.913 61 L HN 0.133 nan 8.230 nan 0.000 0.440 62 I N -0.994 119.553 120.570 -0.039 0.000 2.193 62 I HA -0.274 3.897 4.170 0.001 0.000 0.240 62 I C 2.402 178.533 176.117 0.024 0.000 1.084 62 I CA 1.139 62.425 61.300 -0.022 0.000 1.365 62 I CB -0.514 37.454 38.000 -0.054 0.000 1.064 62 I HN 0.146 nan 8.210 nan 0.000 0.410 63 K N 0.187 120.599 120.400 0.020 0.000 2.074 63 K HA -0.266 4.054 4.320 0.001 0.000 0.209 63 K C 2.272 178.908 176.600 0.061 0.000 1.048 63 K CA 1.925 58.223 56.287 0.018 0.000 0.926 63 K CB -0.433 32.065 32.500 -0.003 0.000 0.713 63 K HN 0.224 nan 8.250 nan 0.000 0.444 64 Y N 1.811 122.089 120.300 -0.037 0.000 2.070 64 Y HA -0.247 4.304 4.550 0.001 0.000 0.280 64 Y C 1.850 177.742 175.900 -0.013 0.000 1.148 64 Y CA 1.571 59.656 58.100 -0.026 0.000 1.125 64 Y CB -0.585 37.889 38.460 0.023 0.000 0.975 64 Y HN -0.056 nan 8.280 nan 0.000 0.492 65 L N -0.038 121.439 121.223 0.424 0.000 2.093 65 L HA -0.238 4.103 4.340 0.001 0.000 0.208 65 L C 2.149 179.086 176.870 0.112 0.000 1.085 65 L CA 1.494 56.503 54.840 0.282 0.000 0.755 65 L CB -0.762 41.378 42.059 0.136 0.000 0.904 65 L HN 0.219 nan 8.230 nan 0.000 0.435 66 N N 0.323 119.054 118.700 0.051 0.000 2.094 66 N HA -0.203 4.538 4.740 0.001 0.000 0.191 66 N C 1.611 177.108 175.510 -0.022 0.000 1.023 66 N CA 1.326 54.373 53.050 -0.005 0.000 0.857 66 N CB -0.281 38.194 38.487 -0.021 0.000 1.013 66 N HN 0.254 nan 8.380 nan 0.000 0.426 67 N N -0.443 118.237 118.700 -0.033 0.000 2.142 67 N HA -0.064 4.676 4.740 0.001 0.000 0.186 67 N C 1.626 177.100 175.510 -0.060 0.000 1.023 67 N CA 0.787 53.788 53.050 -0.082 0.000 0.852 67 N CB -0.361 38.024 38.487 -0.169 0.000 0.998 67 N HN 0.084 nan 8.380 nan 0.000 0.424 68 V N 0.136 120.043 119.914 -0.012 0.000 2.379 68 V HA -0.101 4.019 4.120 0.001 0.000 0.245 68 V C 2.334 178.442 176.094 0.023 0.000 1.044 68 V CA 0.988 63.323 62.300 0.059 0.000 1.036 68 V CB -0.698 31.227 31.823 0.170 0.000 0.664 68 V HN 0.043 nan 8.190 nan 0.000 0.453 69 V N 0.293 120.219 119.914 0.020 0.000 2.392 69 V HA -0.265 3.856 4.120 0.001 0.000 0.249 69 V C 2.580 178.641 176.094 -0.055 0.000 1.059 69 V CA 2.303 64.596 62.300 -0.013 0.000 1.051 69 V CB -0.674 31.135 31.823 -0.022 0.000 0.658 69 V HN 0.571 nan 8.190 nan 0.000 0.455 70 E N 0.430 120.589 120.200 -0.069 0.000 2.047 70 E HA -0.227 4.124 4.350 0.001 0.000 0.191 70 E C 2.218 178.715 176.600 -0.172 0.000 0.987 70 E CA 1.457 57.796 56.400 -0.102 0.000 0.799 70 E CB -0.363 29.283 29.700 -0.091 0.000 0.752 70 E HN 0.557 nan 8.360 nan 0.000 0.449 71 Q N -0.576 119.098 119.800 -0.211 0.000 2.170 71 Q HA -0.086 4.255 4.340 0.001 0.000 0.203 71 Q C 1.803 177.457 176.000 -0.576 0.000 0.976 71 Q CA 1.078 56.603 55.803 -0.464 0.000 0.858 71 Q CB -0.203 28.305 28.738 -0.382 0.000 0.907 71 Q HN 0.277 nan 8.270 nan 0.000 0.433 72 L N 0.152 121.217 121.223 -0.263 0.000 2.044 72 L HA -0.082 4.258 4.340 0.001 0.000 0.205 72 L C 2.159 178.975 176.870 -0.088 0.000 1.075 72 L CA 1.721 56.480 54.840 -0.136 0.000 0.747 72 L CB -0.735 41.246 42.059 -0.131 0.000 0.903 72 L HN 0.145 nan 8.230 nan 0.000 0.435 73 K N -0.323 120.019 120.400 -0.095 0.000 2.059 73 K HA -0.247 4.074 4.320 0.001 0.000 0.212 73 K C 1.712 178.294 176.600 -0.029 0.000 1.050 73 K CA 1.973 58.228 56.287 -0.053 0.000 0.927 73 K CB -0.062 32.396 32.500 -0.069 0.000 0.714 73 K HN 0.279 nan 8.250 nan 0.000 0.447 74 D N -0.523 119.808 120.400 -0.116 0.000 2.088 74 D HA -0.189 4.451 4.640 0.001 0.000 0.191 74 D C 1.669 178.046 176.300 0.128 0.000 0.992 74 D CA 1.152 55.106 54.000 -0.076 0.000 0.831 74 D CB -0.395 40.236 40.800 -0.282 0.000 0.973 74 D HN 0.345 nan 8.370 nan 0.000 0.447 75 W N 0.978 122.296 121.300 0.030 0.000 2.392 75 W HA 0.055 4.715 4.660 0.001 0.000 0.279 75 W C 2.218 178.774 176.519 0.062 0.000 1.225 75 W CA 0.122 57.480 57.345 0.021 0.000 1.233 75 W CB -1.032 28.402 29.460 -0.043 0.000 1.122 75 W HN 0.068 nan 8.180 nan 0.000 0.561 76 L N -1.124 120.261 121.223 0.269 0.000 2.056 76 L HA -0.276 4.064 4.340 0.001 0.000 0.207 76 L C 2.438 179.510 176.870 0.337 0.000 1.078 76 L CA 1.395 56.371 54.840 0.226 0.000 0.749 76 L CB -1.165 40.909 42.059 0.024 0.000 0.901 76 L HN -0.113 nan 8.230 nan 0.000 0.433 77 Y N 1.305 121.699 120.300 0.158 0.000 2.151 77 Y HA -0.309 4.242 4.550 0.001 0.000 0.284 77 Y C 2.427 178.412 175.900 0.142 0.000 1.166 77 Y CA 1.676 59.865 58.100 0.148 0.000 1.163 77 Y CB -0.113 38.405 38.460 0.097 0.000 0.974 77 Y HN 0.061 nan 8.280 nan 0.000 0.511 78 K N -1.528 118.983 120.400 0.185 0.000 2.361 78 K HA 0.092 4.413 4.320 0.001 0.000 0.196 78 K C 0.429 177.060 176.600 0.052 0.000 1.039 78 K CA 0.763 57.091 56.287 0.069 0.000 1.001 78 K CB -0.054 32.529 32.500 0.138 0.000 0.795 78 K HN 0.271 nan 8.250 nan 0.000 0.495 79 c N 1.475 120.146 118.600 0.119 0.000 4.484 79 c HA -0.108 4.463 4.570 0.001 0.000 0.308 79 c C 1.304 175.420 174.090 0.043 0.000 1.291 79 c CA 0.126 56.513 56.329 0.096 0.000 2.078 79 c CB -2.694 39.836 42.510 0.033 0.000 1.257 79 c HN 0.480 nan 8.230 nan 0.000 0.736 80 S N -1.450 114.273 115.700 0.039 0.000 2.499 80 S HA 0.172 4.642 4.470 0.001 0.000 0.225 80 S C 0.729 175.276 174.600 -0.089 0.000 1.050 80 S CA 0.660 58.805 58.200 -0.091 0.000 0.928 80 S CB 0.503 63.539 63.200 -0.274 0.000 0.803 80 S HN 0.820 nan 8.310 nan 0.000 0.506 81 V N 2.275 122.198 119.914 0.015 0.000 2.394 81 V HA 0.423 4.544 4.120 0.001 0.000 0.282 81 V C -0.143 176.009 176.094 0.097 0.000 1.031 81 V CA -0.201 62.129 62.300 0.050 0.000 0.881 81 V CB 1.674 33.575 31.823 0.131 0.000 0.982 81 V HN 0.191 nan 8.190 nan 0.000 0.451 82 Q N 4.207 124.072 119.800 0.109 0.000 2.322 82 Q HA 0.414 4.754 4.340 0.001 0.000 0.250 82 Q C 0.027 176.103 176.000 0.128 0.000 0.853 82 Q CA 0.605 56.477 55.803 0.114 0.000 0.951 82 Q CB 0.695 29.485 28.738 0.087 0.000 1.114 82 Q HN 0.678 nan 8.270 nan 0.000 0.523 83 K N 0.532 121.019 120.400 0.145 0.000 2.378 83 K HA 0.435 4.756 4.320 0.001 0.000 0.252 83 K C -1.842 174.902 176.600 0.240 0.000 0.931 83 K CA -0.776 55.574 56.287 0.105 0.000 0.794 83 K CB 1.910 34.219 32.500 -0.319 0.000 1.181 83 K HN -0.086 nan 8.250 nan 0.000 0.425 84 L N 4.314 125.737 121.223 0.335 0.000 2.376 84 L HA 0.541 4.881 4.340 0.001 0.000 0.275 84 L C -1.551 175.639 176.870 0.534 0.000 0.987 84 L CA -0.707 54.373 54.840 0.401 0.000 0.828 84 L CB 1.668 43.925 42.059 0.330 0.000 1.249 84 L HN 0.357 nan 8.230 nan 0.000 0.409 85 V N 5.384 125.572 119.914 0.456 0.000 2.656 85 V HA 0.505 4.626 4.120 0.001 0.000 0.307 85 V C -0.266 176.095 176.094 0.446 0.000 1.051 85 V CA -0.762 61.807 62.300 0.448 0.000 0.893 85 V CB 2.351 34.365 31.823 0.319 0.000 0.999 85 V HN 0.484 nan 8.190 nan 0.000 0.426 86 V N 5.212 125.432 119.914 0.510 0.000 2.318 86 V HA 0.330 4.450 4.120 0.001 0.000 0.271 86 V C -0.101 176.250 176.094 0.428 0.000 1.030 86 V CA -0.446 62.148 62.300 0.489 0.000 0.844 86 V CB 1.541 33.670 31.823 0.509 0.000 1.015 86 V HN 0.619 nan 8.190 nan 0.000 0.460 87 V N 6.867 126.975 119.914 0.323 0.000 2.348 87 V HA 0.395 4.516 4.120 0.001 0.000 0.270 87 V C 0.224 176.457 176.094 0.232 0.000 1.037 87 V CA -0.296 62.143 62.300 0.232 0.000 0.872 87 V CB 1.413 33.320 31.823 0.140 0.000 1.002 87 V HN 0.627 nan 8.190 nan 0.000 0.464 88 I N 5.510 126.216 120.570 0.227 0.000 2.291 88 I HA 0.319 4.489 4.170 0.001 0.000 0.290 88 I C 0.340 176.531 176.117 0.124 0.000 1.050 88 I CA 0.209 61.627 61.300 0.195 0.000 1.245 88 I CB 1.105 39.233 38.000 0.213 0.000 1.405 88 I HN 0.665 nan 8.210 nan 0.000 0.478 89 S N 4.249 120.009 115.700 0.101 0.000 2.503 89 S HA 0.315 4.786 4.470 0.001 0.000 0.301 89 S C -0.241 174.393 174.600 0.057 0.000 1.087 89 S CA -1.009 57.232 58.200 0.069 0.000 1.042 89 S CB 1.903 65.135 63.200 0.055 0.000 1.043 89 S HN 0.589 nan 8.310 nan 0.000 0.489 90 N N 1.390 120.119 118.700 0.047 0.000 2.423 90 N HA -0.021 4.719 4.740 0.001 0.000 0.275 90 N C 0.532 176.063 175.510 0.036 0.000 1.283 90 N CA -0.461 52.612 53.050 0.039 0.000 0.932 90 N CB -0.092 38.415 38.487 0.034 0.000 1.185 90 N HN 0.720 nan 8.380 nan 0.000 0.483 91 I N 3.274 123.867 120.570 0.037 0.000 2.567 91 I HA -0.166 4.005 4.170 0.001 0.000 0.257 91 I C 1.657 177.792 176.117 0.030 0.000 1.184 91 I CA 1.188 62.510 61.300 0.035 0.000 1.451 91 I CB -0.034 37.991 38.000 0.042 0.000 1.089 91 I HN 0.567 nan 8.210 nan 0.000 0.441 92 E N -0.096 120.121 120.200 0.028 0.000 2.072 92 E HA -0.159 4.191 4.350 0.001 0.000 0.191 92 E C 2.235 178.848 176.600 0.022 0.000 0.985 92 E CA 1.700 58.115 56.400 0.024 0.000 0.801 92 E CB -0.414 29.300 29.700 0.023 0.000 0.750 92 E HN 0.664 nan 8.360 nan 0.000 0.452 93 S N -1.765 113.950 115.700 0.024 0.000 2.545 93 S HA 0.330 4.801 4.470 0.001 0.000 0.232 93 S C 1.695 176.308 174.600 0.023 0.000 1.070 93 S CA 0.808 59.021 58.200 0.022 0.000 0.923 93 S CB 1.097 64.311 63.200 0.023 0.000 0.806 93 S HN 0.334 nan 8.310 nan 0.000 0.506 94 G N 1.382 110.197 108.800 0.025 0.000 2.278 94 G HA2 -0.240 3.720 3.960 0.001 0.000 0.210 94 G HA3 -0.240 3.720 3.960 0.001 0.000 0.210 94 G C -0.082 174.835 174.900 0.028 0.000 1.000 94 G CA 0.128 45.242 45.100 0.025 0.000 0.635 94 G HN 0.763 nan 8.290 nan 0.000 0.495 95 E N 0.830 121.047 120.200 0.030 0.000 2.492 95 E HA 0.270 4.620 4.350 0.001 0.000 0.266 95 E C 0.120 176.744 176.600 0.040 0.000 1.047 95 E CA 0.280 56.701 56.400 0.034 0.000 0.968 95 E CB 0.504 30.224 29.700 0.033 0.000 0.960 95 E HN 0.263 nan 8.360 nan 0.000 0.452 96 V N 6.149 126.089 119.914 0.044 0.000 2.439 96 V HA 0.120 4.241 4.120 0.001 0.000 0.282 96 V C 0.910 177.037 176.094 0.055 0.000 1.039 96 V CA -0.190 62.141 62.300 0.052 0.000 0.913 96 V CB 1.294 33.148 31.823 0.052 0.000 0.983 96 V HN 0.717 nan 8.190 nan 0.000 0.460 97 L N 2.692 123.951 121.223 0.061 0.000 2.685 97 L HA 0.478 4.819 4.340 0.001 0.000 0.235 97 L C 0.702 177.610 176.870 0.063 0.000 1.070 97 L CA 0.443 55.319 54.840 0.061 0.000 0.888 97 L CB 0.709 42.802 42.059 0.057 0.000 1.203 97 L HN 0.675 nan 8.230 nan 0.000 0.499 98 E N 0.017 120.256 120.200 0.064 0.000 2.392 98 E HA 0.446 4.796 4.350 0.001 0.000 0.279 98 E C -1.142 175.481 176.600 0.038 0.000 0.964 98 E CA -0.711 55.703 56.400 0.025 0.000 0.777 98 E CB 2.366 32.099 29.700 0.055 0.000 1.249 98 E HN -0.089 nan 8.360 nan 0.000 0.449 99 R N 3.822 124.273 120.500 -0.082 0.000 2.695 99 R HA 0.232 4.573 4.340 0.001 0.000 0.288 99 R C -1.979 174.284 176.300 -0.062 0.000 1.344 99 R CA -0.482 55.632 56.100 0.024 0.000 1.005 99 R CB 0.561 30.891 30.300 0.051 0.000 1.233 99 R HN 0.395 nan 8.270 nan 0.000 0.442 100 W N 3.476 124.848 121.300 0.120 0.000 2.316 100 W HA 0.315 4.975 4.660 0.000 0.000 0.311 100 W C 0.190 176.751 176.519 0.070 0.000 1.217 100 W CA -0.234 57.149 57.345 0.064 0.000 1.199 100 W CB 1.141 30.702 29.460 0.167 0.000 1.202 100 W HN 0.378 nan 8.180 nan 0.000 0.528 101 Q N 3.540 123.365 119.800 0.041 0.000 2.290 101 Q HA 0.418 4.759 4.340 0.001 0.000 0.269 101 Q C -1.880 174.064 176.000 -0.094 0.000 1.016 101 Q CA -0.674 55.173 55.803 0.075 0.000 0.754 101 Q CB 0.857 29.629 28.738 0.057 0.000 1.247 101 Q HN 0.420 nan 8.270 nan 0.000 0.451 102 F N 2.854 122.969 119.950 0.275 0.000 2.332 102 F HA 0.338 4.865 4.527 0.001 0.000 0.368 102 F C -0.207 175.731 175.800 0.231 0.000 1.110 102 F CA -0.757 57.423 58.000 0.301 0.000 1.087 102 F CB 1.125 40.420 39.000 0.491 0.000 1.235 102 F HN 0.442 nan 8.300 nan 0.000 0.470 103 D N 3.996 124.546 120.400 0.249 0.000 2.255 103 D HA 0.400 5.041 4.640 0.001 0.000 0.249 103 D C 0.091 176.501 176.300 0.184 0.000 1.078 103 D CA 0.118 54.214 54.000 0.160 0.000 0.896 103 D CB 1.656 42.497 40.800 0.068 0.000 1.194 103 D HN 0.369 nan 8.370 nan 0.000 0.429 104 I N 1.773 122.439 120.570 0.160 0.000 2.668 104 I HA 0.093 4.263 4.170 0.001 0.000 0.276 104 I C -0.000 176.182 176.117 0.109 0.000 1.139 104 I CA -0.504 60.893 61.300 0.161 0.000 1.133 104 I CB 0.704 38.834 38.000 0.217 0.000 1.327 104 I HN 0.059 nan 8.210 nan 0.000 0.520 105 E N 3.737 123.972 120.200 0.059 0.000 2.351 105 E HA 0.110 4.460 4.350 0.001 0.000 0.266 105 E C -0.681 175.935 176.600 0.025 0.000 1.031 105 E CA 0.066 56.483 56.400 0.029 0.000 0.911 105 E CB 1.340 31.040 29.700 -0.001 0.000 0.986 105 E HN 0.457 nan 8.360 nan 0.000 0.446 106 c N 3.517 122.124 118.600 0.010 0.000 2.456 106 c HA 0.265 4.836 4.570 0.001 0.000 0.325 106 c C -0.570 173.466 174.090 -0.089 0.000 1.217 106 c CA -0.723 55.577 56.329 -0.048 0.000 1.687 106 c CB 0.986 43.511 42.510 0.025 0.000 2.270 106 c HN 0.727 nan 8.230 nan 0.000 0.499 107 D N 3.111 123.415 120.400 -0.160 0.000 2.479 107 D HA 0.214 4.854 4.640 0.001 0.000 0.218 107 D C 1.003 177.238 176.300 -0.109 0.000 1.131 107 D CA 0.024 53.955 54.000 -0.116 0.000 0.916 107 D CB 0.837 41.569 40.800 -0.113 0.000 1.022 107 D HN 0.589 nan 8.370 nan 0.000 0.515 108 K N 1.501 121.855 120.400 -0.076 0.000 2.074 108 K HA -0.140 4.180 4.320 0.001 0.000 0.209 108 K C 0.822 177.381 176.600 -0.068 0.000 1.048 108 K CA 1.480 57.727 56.287 -0.067 0.000 0.926 108 K CB -0.355 32.117 32.500 -0.047 0.000 0.713 108 K HN 0.415 nan 8.250 nan 0.000 0.444 109 T N -0.990 113.530 114.554 -0.056 0.000 4.475 109 T HA 0.571 4.922 4.350 0.001 0.000 0.254 109 T C -0.068 174.602 174.700 -0.050 0.000 1.160 109 T CA -0.118 61.954 62.100 -0.047 0.000 1.091 109 T CB -0.079 68.768 68.868 -0.035 0.000 1.377 109 T HN 0.285 nan 8.240 nan 0.000 1.057 119 K N 2.126 122.552 120.400 0.044 0.000 2.560 119 K HA 0.138 4.459 4.320 0.001 0.000 0.276 119 K C -0.907 175.725 176.600 0.055 0.000 1.025 119 K CA -0.304 56.012 56.287 0.050 0.000 0.974 119 K CB 1.038 33.573 32.500 0.058 0.000 1.347 119 K HN 0.516 nan 8.250 nan 0.000 0.447 120 S N 2.720 118.449 115.700 0.049 0.000 2.573 120 S HA 0.002 4.472 4.470 0.001 0.000 0.277 120 S C 1.176 175.811 174.600 0.059 0.000 1.346 120 S CA -0.489 57.740 58.200 0.049 0.000 1.034 120 S CB 1.184 64.408 63.200 0.041 0.000 0.879 120 S HN 0.644 nan 8.310 nan 0.000 0.528 121 Q N 1.432 121.267 119.800 0.059 0.000 2.077 121 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 121 Q C 2.064 178.105 176.000 0.069 0.000 0.989 121 Q CA 2.064 57.908 55.803 0.068 0.000 0.853 121 Q CB -0.661 28.112 28.738 0.059 0.000 0.907 121 Q HN 0.887 nan 8.270 nan 0.000 0.418 122 K N 0.812 121.245 120.400 0.055 0.000 2.034 122 K HA -0.215 4.106 4.320 0.001 0.000 0.214 122 K C 1.935 178.567 176.600 0.053 0.000 1.051 122 K CA 1.802 58.120 56.287 0.051 0.000 0.931 122 K CB -0.646 31.877 32.500 0.039 0.000 0.715 122 K HN 0.181 nan 8.250 nan 0.000 0.446 123 A N 0.823 123.674 122.820 0.052 0.000 1.852 123 A HA -0.240 4.080 4.320 0.001 0.000 0.217 123 A C 2.325 179.945 177.584 0.061 0.000 1.215 123 A CA 2.432 54.502 52.037 0.054 0.000 0.641 123 A CB -1.097 17.937 19.000 0.056 0.000 0.838 123 A HN 0.409 nan 8.150 nan 0.000 0.450 124 I N -1.040 119.577 120.570 0.079 0.000 2.208 124 I HA -0.293 3.878 4.170 0.001 0.000 0.245 124 I C 2.747 178.882 176.117 0.030 0.000 1.097 124 I CA 1.900 63.253 61.300 0.088 0.000 1.363 124 I CB -0.391 37.688 38.000 0.131 0.000 1.051 124 I HN 0.500 nan 8.210 nan 0.000 0.413 125 Q N 0.293 120.139 119.800 0.076 0.000 2.500 125 Q HA -0.193 4.147 4.340 0.001 0.000 0.213 125 Q C 1.007 177.047 176.000 0.067 0.000 0.974 125 Q CA 1.074 56.958 55.803 0.134 0.000 0.918 125 Q CB 0.179 29.024 28.738 0.179 0.000 0.980 125 Q HN 0.442 nan 8.270 nan 0.000 0.505 126 D N -0.809 119.604 120.400 0.022 0.000 2.463 126 D HA -0.026 4.614 4.640 0.001 0.000 0.237 126 D C 1.067 177.355 176.300 -0.019 0.000 1.013 126 D CA 0.397 54.403 54.000 0.010 0.000 0.910 126 D CB 0.193 41.010 40.800 0.027 0.000 1.080 126 D HN 0.244 nan 8.370 nan 0.000 0.498 127 E N 0.545 120.739 120.200 -0.011 0.000 2.118 127 E HA -0.124 4.226 4.350 0.001 0.000 0.195 127 E C 2.030 178.585 176.600 -0.074 0.000 0.992 127 E CA 0.677 57.082 56.400 0.009 0.000 0.804 127 E CB 0.070 29.828 29.700 0.098 0.000 0.741 127 E HN 0.333 nan 8.360 nan 0.000 0.458 128 I N 0.450 120.862 120.570 -0.263 0.000 2.233 128 I HA -0.224 3.947 4.170 0.001 0.000 0.243 128 I C 2.669 178.609 176.117 -0.296 0.000 1.093 128 I CA 0.763 61.768 61.300 -0.492 0.000 1.380 128 I CB -0.257 37.187 38.000 -0.926 0.000 1.067 128 I HN -0.007 nan 8.210 nan 0.000 0.413 129 R N 0.563 120.938 120.500 -0.209 0.000 2.133 129 R HA -0.205 4.135 4.340 0.001 0.000 0.247 129 R C 2.397 178.670 176.300 -0.045 0.000 1.151 129 R CA 1.969 58.017 56.100 -0.087 0.000 0.971 129 R CB -0.118 30.175 30.300 -0.010 0.000 0.866 129 R HN 0.230 nan 8.270 nan 0.000 0.447 130 S N -0.848 114.834 115.700 -0.031 0.000 2.414 130 S HA -0.023 4.448 4.470 0.001 0.000 0.227 130 S C 1.750 176.368 174.600 0.031 0.000 1.022 130 S CA 0.681 58.885 58.200 0.008 0.000 0.958 130 S CB 0.167 63.379 63.200 0.019 0.000 0.797 130 S HN 0.121 nan 8.310 nan 0.000 0.493 131 V N 2.412 122.344 119.914 0.029 0.000 2.223 131 V HA -0.170 3.950 4.120 0.001 0.000 0.244 131 V C 2.080 178.239 176.094 0.109 0.000 1.045 131 V CA 1.712 64.071 62.300 0.098 0.000 1.000 131 V CB -0.542 31.367 31.823 0.144 0.000 0.635 131 V HN 0.457 nan 8.190 nan 0.000 0.445 132 I N -0.302 120.312 120.570 0.073 0.000 2.185 132 I HA -0.347 3.823 4.170 0.001 0.000 0.246 132 I C 2.744 178.879 176.117 0.031 0.000 1.088 132 I CA 2.054 63.379 61.300 0.043 0.000 1.347 132 I CB -0.565 37.418 38.000 -0.029 0.000 1.041 132 I HN 0.299 nan 8.210 nan 0.000 0.415 133 R N 0.871 121.384 120.500 0.023 0.000 2.091 133 R HA -0.269 4.072 4.340 0.001 0.000 0.238 133 R C 2.293 178.625 176.300 0.054 0.000 1.136 133 R CA 2.123 58.239 56.100 0.027 0.000 0.959 133 R CB -0.274 30.039 30.300 0.022 0.000 0.856 133 R HN 0.470 nan 8.270 nan 0.000 0.437 134 Q N 0.374 120.221 119.800 0.079 0.000 2.049 134 Q HA -0.105 4.236 4.340 0.001 0.000 0.198 134 Q C 2.165 178.251 176.000 0.143 0.000 0.971 134 Q CA 1.556 57.427 55.803 0.114 0.000 0.833 134 Q CB -0.062 28.753 28.738 0.128 0.000 0.896 134 Q HN 0.447 nan 8.270 nan 0.000 0.434 135 I N 0.650 121.308 120.570 0.146 0.000 2.399 135 I HA -0.284 3.887 4.170 0.001 0.000 0.254 135 I C 1.957 178.129 176.117 0.092 0.000 1.146 135 I CA 1.339 62.737 61.300 0.164 0.000 1.412 135 I CB -0.380 37.674 38.000 0.089 0.000 1.076 135 I HN 0.269 nan 8.210 nan 0.000 0.432 136 T N 0.622 115.208 114.554 0.052 0.000 2.812 136 T HA -0.013 4.338 4.350 0.001 0.000 0.264 136 T C 1.964 176.680 174.700 0.028 0.000 1.042 136 T CA 1.252 63.365 62.100 0.023 0.000 1.140 136 T CB -0.177 68.699 68.868 0.014 0.000 0.870 136 T HN 0.476 nan 8.240 nan 0.000 0.445 137 A N 0.765 123.621 122.820 0.059 0.000 2.206 137 A HA 0.057 4.378 4.320 0.001 0.000 0.211 137 A C 2.322 179.956 177.584 0.083 0.000 1.158 137 A CA 1.134 53.215 52.037 0.073 0.000 0.761 137 A CB -0.885 18.175 19.000 0.100 0.000 0.801 137 A HN 0.396 nan 8.150 nan 0.000 0.473 138 T N -0.864 113.713 114.554 0.038 0.000 3.007 138 T HA -0.061 4.289 4.350 0.001 0.000 0.270 138 T C 1.693 176.096 174.700 -0.495 0.000 1.107 138 T CA 1.346 63.321 62.100 -0.209 0.000 1.118 138 T CB -0.416 68.426 68.868 -0.043 0.000 0.889 138 T HN 0.154 nan 8.240 nan 0.000 0.506 139 V N 1.261 121.054 119.914 -0.201 0.000 2.469 139 V HA -0.181 3.939 4.120 0.001 0.000 0.251 139 V C 2.687 178.664 176.094 -0.196 0.000 1.064 139 V CA 2.158 64.349 62.300 -0.181 0.000 1.066 139 V CB -0.870 30.898 31.823 -0.090 0.000 0.667 139 V HN 0.547 nan 8.190 nan 0.000 0.461 140 T N 1.106 115.584 114.554 -0.127 0.000 2.622 140 T HA -0.196 4.154 4.350 0.001 0.000 0.266 140 T C 1.493 176.158 174.700 -0.058 0.000 1.047 140 T CA 2.340 64.416 62.100 -0.040 0.000 1.159 140 T CB -0.345 68.571 68.868 0.081 0.000 0.863 140 T HN 0.742 nan 8.240 nan 0.000 0.422 141 F N 0.534 120.427 119.950 -0.095 0.000 2.743 141 F HA 0.448 4.975 4.527 0.000 0.000 0.297 141 F C 0.498 176.093 175.800 -0.342 0.000 1.131 141 F CA -0.571 57.331 58.000 -0.165 0.000 1.426 141 F CB -0.762 38.167 39.000 -0.118 0.000 1.116 141 F HN -0.040 nan 8.300 nan 0.000 0.583 142 L N 2.931 123.714 121.223 -0.735 0.000 2.456 142 L HA 0.237 4.577 4.340 0.001 0.000 0.272 142 L C -1.945 174.696 176.870 -0.381 0.000 1.189 142 L CA -1.833 52.618 54.840 -0.649 0.000 0.846 142 L CB 0.029 41.792 42.059 -0.493 0.000 1.111 142 L HN -0.068 nan 8.230 nan 0.000 0.475 143 P HA 0.156 nan 4.420 nan 0.000 0.272 143 P C -1.009 176.225 177.300 -0.110 0.000 1.223 143 P CA -0.404 62.598 63.100 -0.165 0.000 0.784 143 P CB 0.467 32.112 31.700 -0.092 0.000 0.923 144 L N 0.282 121.462 121.223 -0.072 0.000 2.276 144 L HA 0.455 4.795 4.340 0.001 0.000 0.286 144 L C -0.187 176.665 176.870 -0.031 0.000 1.061 144 L CA -0.712 54.094 54.840 -0.056 0.000 0.807 144 L CB -0.010 42.016 42.059 -0.055 0.000 1.177 144 L HN 0.118 nan 8.230 nan 0.000 0.429 145 L N 3.852 125.060 121.223 -0.025 0.000 2.325 145 L HA 0.202 4.542 4.340 0.001 0.000 0.284 145 L C 1.178 178.041 176.870 -0.013 0.000 1.089 145 L CA 0.092 54.927 54.840 -0.008 0.000 0.836 145 L CB 0.540 42.600 42.059 0.001 0.000 1.184 145 L HN 0.897 nan 8.230 nan 0.000 0.444 146 E N 2.949 123.146 120.200 -0.006 0.000 2.511 146 E HA 0.077 4.427 4.350 0.001 0.000 0.209 146 E C 0.100 176.702 176.600 0.003 0.000 0.986 146 E CA -0.130 56.267 56.400 -0.005 0.000 0.974 146 E CB 0.778 30.474 29.700 -0.007 0.000 1.030 146 E HN 0.440 nan 8.360 nan 0.000 0.490 147 V N 0.273 120.193 119.914 0.009 0.000 2.743 147 V HA 0.395 4.516 4.120 0.001 0.000 0.301 147 V C 0.333 176.438 176.094 0.018 0.000 1.057 147 V CA -1.035 61.274 62.300 0.015 0.000 1.006 147 V CB 1.546 33.379 31.823 0.018 0.000 1.024 147 V HN 0.077 nan 8.190 nan 0.000 0.473 148 S N 2.182 117.895 115.700 0.023 0.000 2.509 148 S HA 0.224 4.695 4.470 0.001 0.000 0.287 148 S C 0.012 174.632 174.600 0.033 0.000 1.248 148 S CA -0.201 58.016 58.200 0.029 0.000 1.089 148 S CB -0.541 62.680 63.200 0.035 0.000 0.900 148 S HN 0.889 nan 8.310 nan 0.000 0.496 149 C N 3.471 122.789 119.300 0.030 0.000 2.561 149 C HA 0.831 5.292 4.460 0.001 0.000 0.319 149 C C 0.640 175.655 174.990 0.041 0.000 1.198 149 C CA -1.011 58.029 59.018 0.036 0.000 1.665 149 C CB 1.212 28.972 27.740 0.034 0.000 2.258 149 C HN 0.908 nan 8.230 nan 0.000 0.493 150 S N 1.261 116.998 115.700 0.063 0.000 2.600 150 S HA 0.881 5.351 4.470 0.001 0.000 0.300 150 S C -0.780 173.905 174.600 0.142 0.000 1.087 150 S CA -0.589 57.665 58.200 0.091 0.000 0.965 150 S CB 1.378 64.624 63.200 0.076 0.000 1.089 150 S HN 0.830 nan 8.310 nan 0.000 0.496 151 F N 0.068 119.984 119.950 -0.056 0.000 2.525 151 F HA 0.912 5.440 4.527 0.001 0.000 0.346 151 F C -0.630 175.189 175.800 0.031 0.000 1.072 151 F CA -0.697 57.295 58.000 -0.013 0.000 1.033 151 F CB 1.288 40.256 39.000 -0.054 0.000 1.324 151 F HN 0.568 nan 8.300 nan 0.000 0.491 152 D N 0.864 121.095 120.400 -0.282 0.000 2.745 152 D HA 0.340 4.980 4.640 0.001 0.000 0.221 152 D C -1.501 174.791 176.300 -0.012 0.000 1.237 152 D CA -0.359 53.429 54.000 -0.353 0.000 0.781 152 D CB 2.406 43.129 40.800 -0.129 0.000 1.575 152 D HN 0.683 nan 8.370 nan 0.000 0.482 153 L N 2.131 123.385 121.223 0.053 0.000 2.357 153 L HA 0.538 4.879 4.340 0.001 0.000 0.273 153 L C -0.099 176.913 176.870 0.236 0.000 1.080 153 L CA -0.727 54.259 54.840 0.244 0.000 0.803 153 L CB 0.997 43.252 42.059 0.327 0.000 1.174 153 L HN 0.241 nan 8.230 nan 0.000 0.443 154 L N 3.812 125.211 121.223 0.295 0.000 2.346 154 L HA 0.554 4.894 4.340 0.001 0.000 0.276 154 L C -0.590 176.504 176.870 0.375 0.000 1.006 154 L CA -0.646 54.379 54.840 0.307 0.000 0.817 154 L CB 2.535 44.800 42.059 0.344 0.000 1.272 154 L HN 0.428 nan 8.230 nan 0.000 0.421 155 I N 2.448 123.223 120.570 0.341 0.000 2.436 155 I HA 0.303 4.474 4.170 0.001 0.000 0.289 155 I C -0.926 175.341 176.117 0.250 0.000 1.010 155 I CA -0.533 60.962 61.300 0.326 0.000 1.098 155 I CB 1.942 40.123 38.000 0.303 0.000 1.266 155 I HN 0.398 nan 8.210 nan 0.000 0.434 156 Y N 4.101 124.437 120.300 0.061 0.000 2.320 156 Y HA 0.530 5.081 4.550 0.001 0.000 0.334 156 Y C 0.781 176.642 175.900 -0.065 0.000 1.055 156 Y CA -0.259 57.847 58.100 0.010 0.000 1.143 156 Y CB 1.723 40.214 38.460 0.053 0.000 1.193 156 Y HN 0.519 nan 8.280 nan 0.000 0.477 157 T N 1.227 115.752 114.554 -0.048 0.000 2.731 157 T HA 0.333 4.684 4.350 0.001 0.000 0.300 157 T C -1.499 173.100 174.700 -0.169 0.000 1.283 157 T CA -0.935 61.058 62.100 -0.177 0.000 1.005 157 T CB 0.928 69.525 68.868 -0.452 0.000 1.420 157 T HN 0.403 nan 8.240 nan 0.000 0.503 158 D N 1.746 122.028 120.400 -0.197 0.000 2.372 158 D HA 0.290 4.930 4.640 0.001 0.000 0.243 158 D C 1.056 177.256 176.300 -0.167 0.000 1.121 158 D CA -0.204 53.709 54.000 -0.146 0.000 0.898 158 D CB 1.052 41.774 40.800 -0.130 0.000 1.202 158 D HN 0.480 nan 8.370 nan 0.000 0.428 159 K N 0.423 120.753 120.400 -0.117 0.000 2.209 159 K HA -0.110 4.210 4.320 0.001 0.000 0.204 159 K C 0.068 176.602 176.600 -0.109 0.000 1.048 159 K CA 0.826 57.049 56.287 -0.108 0.000 0.940 159 K CB 0.127 32.583 32.500 -0.073 0.000 0.729 159 K HN 0.333 nan 8.250 nan 0.000 0.451 160 D N 0.950 121.287 120.400 -0.106 0.000 2.663 160 D HA 0.057 4.697 4.640 0.001 0.000 0.243 160 D C -0.510 175.717 176.300 -0.122 0.000 1.218 160 D CA 0.289 54.233 54.000 -0.093 0.000 0.846 160 D CB -0.178 40.579 40.800 -0.072 0.000 1.014 160 D HN -0.002 nan 8.370 nan 0.000 0.476 161 L N -0.327 120.795 121.223 -0.168 0.000 2.409 161 L HA 0.392 4.732 4.340 0.001 0.000 0.262 161 L C -1.163 175.596 176.870 -0.185 0.000 0.992 161 L CA -0.982 53.729 54.840 -0.215 0.000 0.817 161 L CB 2.378 44.196 42.059 -0.400 0.000 1.350 161 L HN -0.256 nan 8.230 nan 0.000 0.411 162 V N 4.428 124.270 119.914 -0.119 0.000 2.364 162 V HA 0.496 4.616 4.120 0.001 0.000 0.272 162 V C -0.275 175.798 176.094 -0.035 0.000 1.036 162 V CA -0.580 61.686 62.300 -0.057 0.000 0.880 162 V CB 1.161 32.987 31.823 0.004 0.000 0.991 162 V HN 0.569 nan 8.190 nan 0.000 0.460 163 V N 3.798 123.667 119.914 -0.075 0.000 2.417 163 V HA 0.647 4.768 4.120 0.001 0.000 0.291 163 V C -2.290 173.830 176.094 0.043 0.000 1.024 163 V CA -2.637 59.608 62.300 -0.092 0.000 0.861 163 V CB 0.996 32.608 31.823 -0.351 0.000 0.985 163 V HN 0.668 nan 8.190 nan 0.000 0.436 164 P HA 0.008 nan 4.420 nan 0.000 0.268 164 P C 0.959 178.500 177.300 0.402 0.000 1.189 164 P CA 0.295 63.591 63.100 0.326 0.000 0.771 164 P CB 0.544 32.558 31.700 0.523 0.000 0.822 165 E N 1.591 121.932 120.200 0.235 0.000 2.160 165 E HA -0.242 4.109 4.350 0.001 0.000 0.195 165 E C 1.655 178.358 176.600 0.171 0.000 0.991 165 E CA 1.314 57.813 56.400 0.166 0.000 0.810 165 E CB -0.007 29.747 29.700 0.089 0.000 0.742 165 E HN 0.563 nan 8.360 nan 0.000 0.466 166 K N 0.195 120.681 120.400 0.143 0.000 2.057 166 K HA -0.150 4.170 4.320 0.001 0.000 0.207 166 K C 0.614 177.224 176.600 0.016 0.000 1.049 166 K CA 0.720 56.999 56.287 -0.014 0.000 0.931 166 K CB -0.623 31.761 32.500 -0.194 0.000 0.714 166 K HN -0.034 nan 8.250 nan 0.000 0.440 167 W N 3.026 124.330 121.300 0.005 0.000 2.124 167 W HA 0.043 4.704 4.660 0.001 0.000 0.356 167 W C 0.598 177.117 176.519 0.001 0.000 1.302 167 W CA -0.189 57.164 57.345 0.012 0.000 1.293 167 W CB 0.088 29.580 29.460 0.054 0.000 1.199 167 W HN 0.224 nan 8.180 nan 0.000 0.606 168 E N -0.297 120.043 120.200 0.234 0.000 2.390 168 E HA 0.187 4.537 4.350 0.001 0.000 0.280 168 E C -1.201 175.443 176.600 0.075 0.000 0.992 168 E CA -0.832 55.639 56.400 0.118 0.000 0.790 168 E CB 0.747 30.488 29.700 0.068 0.000 1.248 168 E HN 0.610 nan 8.360 nan 0.000 0.447 169 E N 0.818 121.035 120.200 0.028 0.000 2.534 169 E HA 0.210 4.561 4.350 0.001 0.000 0.264 169 E C -0.522 176.071 176.600 -0.012 0.000 0.981 169 E CA 0.666 57.059 56.400 -0.012 0.000 0.948 169 E CB 0.573 30.257 29.700 -0.026 0.000 0.934 169 E HN 0.402 nan 8.360 nan 0.000 0.459 170 S N 0.630 116.307 115.700 -0.039 0.000 2.536 170 S HA 0.477 4.948 4.470 0.001 0.000 0.271 170 S C -0.283 174.280 174.600 -0.063 0.000 1.134 170 S CA -0.451 57.728 58.200 -0.034 0.000 0.897 170 S CB 1.483 64.675 63.200 -0.012 0.000 1.094 170 S HN 0.625 nan 8.310 nan 0.000 0.473 171 G N 3.470 112.242 108.800 -0.046 0.000 2.562 171 G HA2 0.287 4.248 3.960 0.001 0.000 0.233 171 G HA3 0.287 4.248 3.960 0.001 0.000 0.233 171 G C -1.774 173.057 174.900 -0.115 0.000 1.266 171 G CA -0.774 44.293 45.100 -0.055 0.000 0.852 171 G HN 0.572 nan 8.290 nan 0.000 0.581 172 P HA -0.049 nan 4.420 nan 0.000 0.217 172 P C 0.418 177.323 177.300 -0.658 0.000 1.150 172 P CA 0.596 63.411 63.100 -0.476 0.000 0.832 172 P CB 0.131 31.348 31.700 -0.805 0.000 0.787 173 Q N -2.380 117.137 119.800 -0.471 0.000 2.459 173 Q HA -0.167 4.174 4.340 0.001 0.000 0.314 173 Q C -0.728 175.105 176.000 -0.278 0.000 1.432 173 Q CA -0.088 55.564 55.803 -0.252 0.000 0.823 173 Q CB -2.345 26.319 28.738 -0.123 0.000 1.124 173 Q HN 0.275 nan 8.270 nan 0.000 0.392 174 F N 0.134 120.121 119.950 0.062 0.000 2.390 174 F HA 0.394 4.921 4.527 0.001 0.000 0.307 174 F C 1.460 177.275 175.800 0.027 0.000 1.227 174 F CA -0.789 57.236 58.000 0.042 0.000 1.179 174 F CB 0.561 39.580 39.000 0.032 0.000 1.280 174 F HN 0.074 nan 8.300 nan 0.000 0.548 175 I N 1.361 122.063 120.570 0.219 0.000 2.325 175 I HA 0.057 4.228 4.170 0.001 0.000 0.291 175 I C 1.232 177.400 176.117 0.086 0.000 1.019 175 I CA -0.307 61.058 61.300 0.109 0.000 1.302 175 I CB 1.349 39.384 38.000 0.058 0.000 1.401 175 I HN 0.845 nan 8.210 nan 0.000 0.485 176 T N 3.029 117.626 114.554 0.071 0.000 2.481 176 T HA -0.307 4.043 4.350 0.001 0.000 0.252 176 T C 0.905 175.622 174.700 0.028 0.000 1.242 176 T CA 1.522 63.652 62.100 0.051 0.000 1.170 176 T CB -0.354 68.539 68.868 0.041 0.000 0.860 176 T HN 0.563 nan 8.240 nan 0.000 0.422 177 N N 1.782 120.492 118.700 0.018 0.000 2.518 177 N HA 0.431 5.171 4.740 0.001 0.000 0.254 177 N C -1.036 174.462 175.510 -0.020 0.000 0.979 177 N CA -0.246 52.803 53.050 -0.001 0.000 0.930 177 N CB 1.624 40.114 38.487 0.004 0.000 1.152 177 N HN 0.755 nan 8.380 nan 0.000 0.505 178 S N 1.873 117.542 115.700 -0.052 0.000 2.677 178 S HA 0.753 5.223 4.470 0.001 0.000 0.304 178 S C -0.720 173.763 174.600 -0.195 0.000 1.108 178 S CA -0.682 57.452 58.200 -0.110 0.000 0.944 178 S CB 2.338 65.485 63.200 -0.089 0.000 1.127 178 S HN 0.478 nan 8.310 nan 0.000 0.511 179 E N 0.396 120.372 120.200 -0.375 0.000 2.287 179 E HA 0.330 4.680 4.350 0.001 0.000 0.274 179 E C -1.095 175.129 176.600 -0.626 0.000 0.896 179 E CA -0.449 55.653 56.400 -0.497 0.000 0.788 179 E CB 1.339 30.656 29.700 -0.638 0.000 1.244 179 E HN 0.747 nan 8.360 nan 0.000 0.408 180 E N 1.966 121.961 120.200 -0.341 0.000 2.232 180 E HA 0.712 5.063 4.350 0.001 0.000 0.264 180 E C -0.846 175.671 176.600 -0.139 0.000 0.973 180 E CA -1.180 55.078 56.400 -0.237 0.000 0.849 180 E CB 2.121 31.731 29.700 -0.149 0.000 1.198 180 E HN 0.184 nan 8.360 nan 0.000 0.407 181 V N 1.446 121.331 119.914 -0.050 0.000 2.532 181 V HA 0.267 4.387 4.120 0.001 0.000 0.294 181 V C -0.327 175.779 176.094 0.019 0.000 1.036 181 V CA -0.697 61.612 62.300 0.016 0.000 0.876 181 V CB 1.631 33.541 31.823 0.145 0.000 1.012 181 V HN 0.650 nan 8.190 nan 0.000 0.432 182 R N 4.517 125.016 120.500 -0.002 0.000 2.441 182 R HA 0.671 5.011 4.340 0.001 0.000 0.284 182 R C -1.036 175.283 176.300 0.032 0.000 1.070 182 R CA -0.213 55.889 56.100 0.002 0.000 1.047 182 R CB 0.744 31.037 30.300 -0.012 0.000 1.016 182 R HN 0.645 nan 8.270 nan 0.000 0.477 183 L N 2.947 124.197 121.223 0.045 0.000 2.271 183 L HA 0.562 4.902 4.340 0.001 0.000 0.265 183 L C 0.567 177.476 176.870 0.066 0.000 1.013 183 L CA -1.347 53.540 54.840 0.078 0.000 0.820 183 L CB 1.365 43.498 42.059 0.124 0.000 1.352 183 L HN 0.636 nan 8.230 nan 0.000 0.443 184 R N 0.155 120.704 120.500 0.082 0.000 2.861 184 R HA 0.181 4.522 4.340 0.001 0.000 0.268 184 R C -0.517 175.829 176.300 0.078 0.000 1.027 184 R CA 0.062 56.205 56.100 0.073 0.000 1.163 184 R CB 0.248 30.596 30.300 0.080 0.000 1.060 184 R HN 0.677 nan 8.270 nan 0.000 0.483 185 S N 1.284 117.017 115.700 0.056 0.000 2.721 185 S HA 0.297 4.768 4.470 0.001 0.000 0.264 185 S C -0.369 174.231 174.600 0.001 0.000 1.161 185 S CA -1.106 57.100 58.200 0.010 0.000 1.113 185 S CB 0.283 63.467 63.200 -0.027 0.000 1.079 185 S HN 0.519 nan 8.310 nan 0.000 0.479 186 F N 0.911 120.805 119.950 -0.092 0.000 2.378 186 F HA 0.857 5.384 4.527 0.001 0.000 0.319 186 F C 0.190 175.952 175.800 -0.063 0.000 1.155 186 F CA -0.243 57.697 58.000 -0.101 0.000 1.157 186 F CB 0.868 39.755 39.000 -0.188 0.000 1.252 186 F HN 0.559 nan 8.300 nan 0.000 0.550 187 T N 0.230 114.793 114.554 0.014 0.000 3.193 187 T HA 0.272 4.623 4.350 0.001 0.000 0.332 187 T C 0.139 174.907 174.700 0.115 0.000 1.208 187 T CA -0.034 62.030 62.100 -0.061 0.000 1.080 187 T CB 0.948 69.781 68.868 -0.060 0.000 1.180 187 T HN 1.057 nan 8.240 nan 0.000 0.469 188 T N 0.614 115.249 114.554 0.135 0.000 3.144 188 T HA 0.186 4.537 4.350 0.001 0.000 0.249 188 T C 1.562 176.321 174.700 0.099 0.000 1.089 188 T CA 1.098 63.299 62.100 0.167 0.000 0.989 188 T CB -0.713 68.301 68.868 0.244 0.000 0.992 188 T HN 1.794 nan 8.240 nan 0.000 0.540 189 T N -0.029 114.557 114.554 0.052 0.000 8.466 189 T HA -0.272 4.078 4.350 0.001 0.000 0.319 189 T C 0.910 175.600 174.700 -0.017 0.000 2.022 189 T CA 1.478 63.589 62.100 0.017 0.000 3.147 189 T CB -2.487 66.396 68.868 0.025 0.000 2.153 189 T HN 0.633 nan 8.240 nan 0.000 1.109 190 I N -0.597 119.960 120.570 -0.021 0.000 4.032 190 I HA 0.333 4.504 4.170 0.001 0.000 0.313 190 I C 0.636 176.517 176.117 -0.393 0.000 1.272 190 I CA -0.216 60.984 61.300 -0.166 0.000 1.307 190 I CB 0.251 38.178 38.000 -0.121 0.000 1.155 190 I HN 0.330 nan 8.210 nan 0.000 0.431 191 H N 1.220 120.304 119.070 0.024 0.000 2.744 191 H HA 0.407 4.964 4.556 0.001 0.000 0.339 191 H C -0.741 174.521 175.328 -0.109 0.000 1.004 191 H CA -0.614 55.431 56.048 -0.005 0.000 1.257 191 H CB 1.814 31.607 29.762 0.051 0.000 1.552 191 H HN -0.114 nan 8.280 nan 0.000 0.522 192 K N 2.758 123.136 120.400 -0.037 0.000 2.159 192 K HA 0.584 4.905 4.320 0.001 0.000 0.266 192 K C -1.228 175.240 176.600 -0.220 0.000 0.975 192 K CA -0.758 55.422 56.287 -0.178 0.000 0.865 192 K CB 1.082 33.520 32.500 -0.103 0.000 1.087 192 K HN 0.374 nan 8.250 nan 0.000 0.446 193 V N 4.380 124.008 119.914 -0.477 0.000 2.357 193 V HA 0.216 4.337 4.120 0.001 0.000 0.281 193 V C -0.954 175.056 176.094 -0.140 0.000 1.015 193 V CA -1.237 60.883 62.300 -0.300 0.000 0.827 193 V CB 0.952 32.469 31.823 -0.509 0.000 1.018 193 V HN 0.752 nan 8.190 nan 0.000 0.432 194 N N 2.758 121.455 118.700 -0.005 0.000 2.458 194 N HA 0.419 5.159 4.740 0.001 0.000 0.270 194 N C -0.151 175.390 175.510 0.053 0.000 1.102 194 N CA 0.000 53.061 53.050 0.018 0.000 0.967 194 N CB 1.425 39.917 38.487 0.009 0.000 1.078 194 N HN 0.639 nan 8.380 nan 0.000 0.471 195 S N 1.760 117.473 115.700 0.022 0.000 2.502 195 S HA 0.751 5.222 4.470 0.001 0.000 0.304 195 S C -0.137 174.407 174.600 -0.093 0.000 1.097 195 S CA -0.862 57.263 58.200 -0.125 0.000 1.045 195 S CB 0.995 64.197 63.200 0.004 0.000 1.019 195 S HN 0.611 nan 8.310 nan 0.000 0.481 196 M N 1.325 120.828 119.600 -0.162 0.000 2.371 196 M HA 0.746 5.227 4.480 0.001 0.000 0.287 196 M C -1.408 174.818 176.300 -0.123 0.000 1.149 196 M CA -0.775 54.478 55.300 -0.079 0.000 0.929 196 M CB 1.349 33.914 32.600 -0.058 0.000 1.683 196 M HN 0.329 nan 8.290 nan 0.000 0.470 197 V N 2.131 121.949 119.914 -0.160 0.000 2.837 197 V HA 1.012 5.133 4.120 0.001 0.000 0.310 197 V C -0.762 175.161 176.094 -0.285 0.000 1.059 197 V CA 0.018 62.055 62.300 -0.440 0.000 1.004 197 V CB 1.815 33.132 31.823 -0.844 0.000 1.045 197 V HN 1.256 nan 8.190 nan 0.000 0.465 198 A N 4.879 127.499 122.820 -0.334 0.000 2.442 198 A HA 0.763 5.083 4.320 0.001 0.000 0.284 198 A C -1.321 176.159 177.584 -0.173 0.000 1.058 198 A CA -0.521 51.375 52.037 -0.236 0.000 0.738 198 A CB 0.950 19.861 19.000 -0.149 0.000 1.242 198 A HN 1.136 nan 8.150 nan 0.000 0.421 199 Y N 0.332 120.551 120.300 -0.134 0.000 2.621 199 Y HA 0.757 5.308 4.550 0.001 0.000 0.334 199 Y C 0.060 175.936 175.900 -0.041 0.000 1.074 199 Y CA -1.430 56.609 58.100 -0.101 0.000 1.149 199 Y CB 1.238 39.638 38.460 -0.099 0.000 1.302 199 Y HN 0.525 nan 8.280 nan 0.000 0.501 200 K N 2.317 122.830 120.400 0.189 0.000 2.276 200 K HA 0.372 4.692 4.320 0.001 0.000 0.285 200 K C -0.851 175.853 176.600 0.173 0.000 1.062 200 K CA -0.403 55.951 56.287 0.112 0.000 0.918 200 K CB 0.346 32.895 32.500 0.081 0.000 1.055 200 K HN 0.781 nan 8.250 nan 0.000 0.477 201 I N 7.177 127.806 120.570 0.097 0.000 2.581 201 I HA 0.021 4.191 4.170 0.001 0.000 0.285 201 I C -1.825 174.344 176.117 0.088 0.000 1.129 201 I CA -1.839 59.530 61.300 0.114 0.000 1.397 201 I CB 0.226 38.254 38.000 0.047 0.000 1.399 201 I HN 0.407 nan 8.210 nan 0.000 0.537 202 P HA -0.061 nan 4.420 nan 0.000 0.255 202 P C -0.219 177.106 177.300 0.042 0.000 1.161 202 P CA 0.123 63.259 63.100 0.059 0.000 0.768 202 P CB 0.032 31.762 31.700 0.051 0.000 0.746 203 V N 1.154 121.089 119.914 0.035 0.000 3.234 203 V HA 0.573 4.694 4.120 0.001 0.000 0.317 203 V C 0.327 176.434 176.094 0.021 0.000 1.081 203 V CA -1.033 61.282 62.300 0.026 0.000 1.037 203 V CB 0.592 32.430 31.823 0.024 0.000 1.148 203 V HN 0.596 nan 8.190 nan 0.000 0.453 204 N N 0.000 118.710 118.700 0.017 0.000 1.763 204 N HA 0.000 4.741 4.740 0.001 0.000 0.220 204 N CA 0.000 53.059 53.050 0.014 0.000 0.885 204 N CB 0.000 38.495 38.487 0.014 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667