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_G DATA FIRST_RESID 10 DATA SEQUENCE SITLRGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY GLTLLVTTDL DATA SEQUENCE ELIKYLNNVV EQLKDWLYKc SVQKLVVVIS NIESGEVLER WQFDIEcDKT DATA SEQUENCE AXXXXXXREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC SFDLLIYTDK DATA SEQUENCE DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY KIP 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 0.000 174.632 174.600 0.053 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 2.087 122.693 120.570 0.060 0.000 2.802 11 I HA 0.719 4.889 4.170 0.001 0.000 0.298 11 I C 0.111 176.277 176.117 0.081 0.000 1.176 11 I CA -0.098 61.247 61.300 0.076 0.000 1.025 11 I CB 2.356 40.411 38.000 0.092 0.000 1.243 11 I HN 1.155 nan 8.210 nan 0.000 0.424 12 T N 1.502 116.113 114.554 0.096 0.000 2.930 12 T HA 0.429 4.780 4.350 0.001 0.000 0.290 12 T C 0.786 175.577 174.700 0.151 0.000 1.052 12 T CA -0.648 61.516 62.100 0.106 0.000 1.017 12 T CB 1.750 70.678 68.868 0.100 0.000 1.137 12 T HN 0.307 nan 8.240 nan 0.000 0.511 13 L N 0.631 121.954 121.223 0.167 0.000 2.129 13 L HA 0.023 4.364 4.340 0.001 0.000 0.212 13 L C 2.734 179.815 176.870 0.351 0.000 1.087 13 L CA 1.715 56.708 54.840 0.255 0.000 0.757 13 L CB -1.197 40.967 42.059 0.173 0.000 0.896 13 L HN 0.852 nan 8.230 nan 0.000 0.434 14 R N -0.467 120.200 120.500 0.278 0.000 2.134 14 R HA -0.187 4.153 4.340 0.001 0.000 0.248 14 R C 1.958 178.323 176.300 0.108 0.000 1.143 14 R CA 2.106 58.303 56.100 0.163 0.000 0.957 14 R CB -0.955 29.408 30.300 0.105 0.000 0.867 14 R HN 0.498 nan 8.270 nan 0.000 0.441 15 G N -2.562 106.316 108.800 0.130 0.000 2.748 15 G HA2 -0.067 3.893 3.960 0.001 0.000 0.204 15 G HA3 -0.067 3.893 3.960 0.001 0.000 0.204 15 G C 1.165 176.153 174.900 0.147 0.000 1.095 15 G CA 0.386 45.551 45.100 0.110 0.000 0.775 15 G HN 0.372 nan 8.290 nan 0.000 0.531 16 S N 1.067 116.886 115.700 0.198 0.000 2.419 16 S HA 0.007 4.477 4.470 0.001 0.000 0.235 16 S C 2.618 177.345 174.600 0.211 0.000 1.019 16 S CA 1.772 60.127 58.200 0.258 0.000 0.982 16 S CB -0.297 63.109 63.200 0.342 0.000 0.789 16 S HN 0.503 nan 8.310 nan 0.000 0.490 17 A N 1.187 124.131 122.820 0.207 0.000 1.902 17 A HA -0.077 4.243 4.320 0.001 0.000 0.217 17 A C 2.088 179.699 177.584 0.044 0.000 1.181 17 A CA 1.513 53.600 52.037 0.084 0.000 0.623 17 A CB -0.624 18.503 19.000 0.211 0.000 0.818 17 A HN 0.709 nan 8.150 nan 0.000 0.443 18 E N -0.192 120.053 120.200 0.075 0.000 2.028 18 E HA -0.147 4.203 4.350 0.001 0.000 0.191 18 E C 1.989 178.655 176.600 0.110 0.000 0.988 18 E CA 1.219 57.658 56.400 0.064 0.000 0.799 18 E CB -0.389 29.338 29.700 0.045 0.000 0.755 18 E HN 0.673 nan 8.360 nan 0.000 0.447 19 I N 1.204 121.860 120.570 0.144 0.000 2.143 19 I HA -0.329 3.842 4.170 0.001 0.000 0.245 19 I C 2.506 178.793 176.117 0.282 0.000 1.068 19 I CA 1.186 62.608 61.300 0.203 0.000 1.326 19 I CB -0.482 37.650 38.000 0.219 0.000 1.028 19 I HN -0.010 nan 8.210 nan 0.000 0.412 20 V N 0.862 120.948 119.914 0.287 0.000 2.358 20 V HA -0.273 3.847 4.120 0.001 0.000 0.246 20 V C 2.726 179.134 176.094 0.523 0.000 1.047 20 V CA 1.897 64.462 62.300 0.442 0.000 1.035 20 V CB -1.030 30.956 31.823 0.272 0.000 0.658 20 V HN 0.515 nan 8.190 nan 0.000 0.452 21 A N -0.412 122.573 122.820 0.274 0.000 1.883 21 A HA -0.316 4.005 4.320 0.001 0.000 0.217 21 A C 2.288 179.995 177.584 0.205 0.000 1.186 21 A CA 2.202 54.360 52.037 0.201 0.000 0.624 21 A CB -0.628 18.407 19.000 0.059 0.000 0.822 21 A HN 0.605 nan 8.150 nan 0.000 0.444 22 E N -1.255 119.037 120.200 0.154 0.000 2.070 22 E HA -0.255 4.095 4.350 0.001 0.000 0.197 22 E C 1.805 178.485 176.600 0.133 0.000 1.004 22 E CA 1.682 58.115 56.400 0.055 0.000 0.805 22 E CB -0.303 29.456 29.700 0.099 0.000 0.744 22 E HN 0.622 nan 8.360 nan 0.000 0.451 23 F N 0.375 120.432 119.950 0.177 0.000 2.091 23 F HA -0.235 4.292 4.527 0.001 0.000 0.299 23 F C 1.834 177.620 175.800 -0.024 0.000 1.103 23 F CA 1.631 59.688 58.000 0.095 0.000 1.228 23 F CB -0.546 38.416 39.000 -0.063 0.000 0.984 23 F HN 0.011 nan 8.300 nan 0.000 0.477 24 F N -0.225 119.643 119.950 -0.137 0.000 2.293 24 F HA -0.135 4.392 4.527 0.001 0.000 0.300 24 F C 2.880 178.508 175.800 -0.287 0.000 1.086 24 F CA 1.443 59.247 58.000 -0.327 0.000 1.375 24 F CB -1.141 37.791 39.000 -0.113 0.000 1.045 24 F HN 0.056 nan 8.300 nan 0.000 0.516 25 S N -0.056 115.606 115.700 -0.064 0.000 2.344 25 S HA -0.201 4.269 4.470 0.001 0.000 0.217 25 S C 2.126 176.623 174.600 -0.172 0.000 1.033 25 S CA 1.503 59.602 58.200 -0.167 0.000 1.017 25 S CB -0.643 62.359 63.200 -0.330 0.000 0.941 25 S HN 0.325 nan 8.310 nan 0.000 0.430 26 F N 1.400 121.291 119.950 -0.098 0.000 2.126 26 F HA -0.020 4.508 4.527 0.001 0.000 0.299 26 F C 2.659 178.312 175.800 -0.245 0.000 1.096 26 F CA 0.569 58.504 58.000 -0.107 0.000 1.255 26 F CB -0.795 38.225 39.000 0.033 0.000 0.997 26 F HN 0.406 nan 8.300 nan 0.000 0.479 27 G N 0.747 109.348 108.800 -0.332 0.000 2.453 27 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 27 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 27 G C 1.620 176.312 174.900 -0.347 0.000 1.201 27 G CA 0.984 45.766 45.100 -0.531 0.000 0.784 27 G HN 0.310 nan 8.290 nan 0.000 0.545 28 I N 0.834 121.226 120.570 -0.296 0.000 2.264 28 I HA -0.206 3.964 4.170 0.001 0.000 0.248 28 I C 2.620 178.642 176.117 -0.158 0.000 1.111 28 I CA 0.906 62.091 61.300 -0.192 0.000 1.382 28 I CB -0.378 37.579 38.000 -0.072 0.000 1.060 28 I HN 0.206 nan 8.210 nan 0.000 0.418 29 N N 0.572 119.237 118.700 -0.060 0.000 2.039 29 N HA -0.144 4.596 4.740 0.001 0.000 0.193 29 N C 1.988 177.522 175.510 0.040 0.000 1.044 29 N CA 1.637 54.735 53.050 0.079 0.000 0.847 29 N CB -0.118 38.468 38.487 0.165 0.000 1.030 29 N HN 0.185 nan 8.380 nan 0.000 0.422 30 S N 1.132 116.809 115.700 -0.038 0.000 2.419 30 S HA 0.007 4.478 4.470 0.001 0.000 0.233 30 S C 2.043 176.538 174.600 -0.176 0.000 1.016 30 S CA 0.473 58.620 58.200 -0.089 0.000 0.974 30 S CB -0.056 63.083 63.200 -0.101 0.000 0.786 30 S HN 0.259 nan 8.310 nan 0.000 0.492 31 I N 1.007 121.402 120.570 -0.291 0.000 2.193 31 I HA -0.155 4.015 4.170 0.001 0.000 0.240 31 I C 2.076 178.000 176.117 -0.321 0.000 1.084 31 I CA 1.148 62.169 61.300 -0.465 0.000 1.365 31 I CB -0.566 37.017 38.000 -0.696 0.000 1.064 31 I HN 0.268 nan 8.210 nan 0.000 0.410 32 L N -0.225 120.838 121.223 -0.267 0.000 2.042 32 L HA -0.286 4.054 4.340 0.001 0.000 0.210 32 L C 2.743 179.492 176.870 -0.201 0.000 1.076 32 L CA 1.733 56.429 54.840 -0.240 0.000 0.749 32 L CB -0.772 41.177 42.059 -0.183 0.000 0.893 32 L HN 0.281 nan 8.230 nan 0.000 0.432 33 Y N 0.853 120.889 120.300 -0.440 0.000 2.184 33 Y HA -0.199 4.351 4.550 0.001 0.000 0.290 33 Y C 2.525 178.165 175.900 -0.434 0.000 1.129 33 Y CA 1.380 59.003 58.100 -0.795 0.000 1.144 33 Y CB -0.139 37.698 38.460 -1.037 0.000 0.995 33 Y HN 0.142 nan 8.280 nan 0.000 0.513 34 Q N -0.137 119.501 119.800 -0.270 0.000 2.515 34 Q HA -0.062 4.278 4.340 0.001 0.000 0.212 34 Q C 1.253 177.115 176.000 -0.230 0.000 0.970 34 Q CA 0.303 55.954 55.803 -0.253 0.000 0.941 34 Q CB 0.200 28.868 28.738 -0.117 0.000 0.998 34 Q HN 0.349 nan 8.270 nan 0.000 0.518 35 R N -1.416 118.941 120.500 -0.238 0.000 2.310 35 R HA 0.152 4.492 4.340 0.001 0.000 0.199 35 R C 1.183 177.394 176.300 -0.148 0.000 0.891 35 R CA 0.885 56.907 56.100 -0.131 0.000 1.060 35 R CB 0.537 30.806 30.300 -0.051 0.000 1.188 35 R HN 0.275 nan 8.270 nan 0.000 0.607 36 G N 1.204 109.880 108.800 -0.207 0.000 2.135 36 G HA2 -0.178 3.783 3.960 0.001 0.000 0.183 36 G HA3 -0.178 3.783 3.960 0.001 0.000 0.183 36 G C 0.669 175.506 174.900 -0.105 0.000 1.004 36 G CA 0.099 45.107 45.100 -0.153 0.000 0.677 36 G HN 0.089 nan 8.290 nan 0.000 0.512 37 I N -0.238 120.236 120.570 -0.160 0.000 2.163 37 I HA 0.133 4.303 4.170 0.001 0.000 0.240 37 I C 1.406 177.375 176.117 -0.247 0.000 1.081 37 I CA 0.663 61.804 61.300 -0.265 0.000 1.353 37 I CB -1.006 36.706 38.000 -0.479 0.000 1.054 37 I HN 0.375 nan 8.210 nan 0.000 0.407 38 Y N 0.025 120.394 120.300 0.115 0.000 2.487 38 Y HA 0.385 4.936 4.550 0.001 0.000 0.337 38 Y C -1.901 174.127 175.900 0.214 0.000 1.076 38 Y CA -2.741 55.475 58.100 0.193 0.000 1.115 38 Y CB 0.775 39.395 38.460 0.267 0.000 1.235 38 Y HN -0.088 nan 8.280 nan 0.000 0.468 39 P HA -0.072 nan 4.420 nan 0.000 0.266 39 P C 0.284 177.757 177.300 0.287 0.000 1.186 39 P CA 0.502 63.733 63.100 0.218 0.000 0.767 39 P CB 0.671 32.470 31.700 0.166 0.000 0.820 40 S N 1.411 117.194 115.700 0.139 0.000 2.419 40 S HA -0.177 4.294 4.470 0.001 0.000 0.233 40 S C 1.352 176.151 174.600 0.331 0.000 1.016 40 S CA 0.968 59.264 58.200 0.160 0.000 0.974 40 S CB -0.624 62.589 63.200 0.022 0.000 0.786 40 S HN 0.684 nan 8.310 nan 0.000 0.492 41 E N 1.565 121.905 120.200 0.233 0.000 2.481 41 E HA -0.025 4.325 4.350 0.001 0.000 0.195 41 E C 1.046 177.763 176.600 0.194 0.000 1.047 41 E CA 0.767 57.279 56.400 0.186 0.000 0.867 41 E CB -0.998 28.764 29.700 0.103 0.000 0.858 41 E HN 0.407 nan 8.360 nan 0.000 0.513 42 T N 0.842 115.561 114.554 0.275 0.000 2.803 42 T HA -0.056 4.294 4.350 0.001 0.000 0.269 42 T C 0.185 174.865 174.700 -0.034 0.000 1.052 42 T CA 1.038 63.186 62.100 0.080 0.000 1.136 42 T CB -0.225 68.645 68.868 0.004 0.000 0.864 42 T HN 0.095 nan 8.240 nan 0.000 0.467 43 F N 0.363 120.349 119.950 0.060 0.000 2.440 43 F HA 0.582 5.110 4.527 0.001 0.000 0.328 43 F C 0.641 176.411 175.800 -0.051 0.000 1.070 43 F CA -1.328 56.670 58.000 -0.003 0.000 1.011 43 F CB 1.109 40.088 39.000 -0.035 0.000 1.226 43 F HN -0.302 nan 8.300 nan 0.000 0.491 44 T N 0.672 115.285 114.554 0.099 0.000 2.912 44 T HA 0.442 4.793 4.350 0.001 0.000 0.288 44 T C -0.715 173.969 174.700 -0.027 0.000 1.030 44 T CA -0.757 61.356 62.100 0.021 0.000 1.020 44 T CB 0.997 69.865 68.868 -0.001 0.000 1.056 44 T HN 0.606 nan 8.240 nan 0.000 0.480 45 R N 2.373 122.843 120.500 -0.050 0.000 2.234 45 R HA 0.595 4.936 4.340 0.001 0.000 0.324 45 R C -0.507 175.750 176.300 -0.072 0.000 1.054 45 R CA -0.390 55.659 56.100 -0.085 0.000 0.912 45 R CB 0.273 30.529 30.300 -0.073 0.000 1.030 45 R HN 0.509 nan 8.270 nan 0.000 0.455 46 V N 0.945 120.800 119.914 -0.097 0.000 3.130 46 V HA 0.515 4.635 4.120 0.001 0.000 0.310 46 V C -1.499 174.507 176.094 -0.146 0.000 1.158 46 V CA -1.104 61.139 62.300 -0.095 0.000 1.029 46 V CB 2.509 34.296 31.823 -0.061 0.000 1.057 46 V HN 0.586 nan 8.190 nan 0.000 0.436 47 Q N 2.111 121.828 119.800 -0.139 0.000 2.325 47 Q HA 0.753 5.093 4.340 0.001 0.000 0.262 47 Q C -0.856 174.996 176.000 -0.248 0.000 0.968 47 Q CA -0.371 55.333 55.803 -0.165 0.000 0.877 47 Q CB 1.750 30.424 28.738 -0.106 0.000 1.253 47 Q HN 0.810 nan 8.270 nan 0.000 0.448 48 K N 0.780 120.971 120.400 -0.348 0.000 2.568 48 K HA 0.293 4.614 4.320 0.001 0.000 0.273 48 K C -1.112 175.306 176.600 -0.303 0.000 0.951 48 K CA -0.538 55.465 56.287 -0.474 0.000 0.854 48 K CB 0.711 32.647 32.500 -0.940 0.000 1.424 48 K HN 0.538 nan 8.250 nan 0.000 0.427 49 Y N 1.042 121.263 120.300 -0.131 0.000 4.851 49 Y HA -0.324 4.226 4.550 0.001 0.000 0.235 49 Y C 1.112 176.965 175.900 -0.079 0.000 0.998 49 Y CA 1.320 59.368 58.100 -0.087 0.000 1.980 49 Y CB -1.435 36.967 38.460 -0.098 0.000 1.561 49 Y HN 1.041 nan 8.280 nan 0.000 0.585 50 G N -0.486 108.321 108.800 0.012 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 0.068 174.959 174.900 -0.016 0.000 0.979 50 G CA 0.318 45.416 45.100 -0.003 0.000 0.650 50 G HN 0.439 nan 8.290 nan 0.000 0.529 51 L N -0.610 120.597 121.223 -0.028 0.000 2.491 51 L HA 0.816 5.157 4.340 0.001 0.000 0.264 51 L C 0.300 177.114 176.870 -0.094 0.000 1.053 51 L CA -0.937 53.874 54.840 -0.049 0.000 0.858 51 L CB 1.301 43.336 42.059 -0.040 0.000 1.519 51 L HN 0.018 nan 8.230 nan 0.000 0.508 52 T N 2.113 116.609 114.554 -0.097 0.000 2.842 52 T HA 0.622 4.973 4.350 0.001 0.000 0.308 52 T C -0.255 174.352 174.700 -0.154 0.000 1.041 52 T CA -0.438 61.587 62.100 -0.124 0.000 0.964 52 T CB 0.531 69.343 68.868 -0.094 0.000 0.972 52 T HN 0.238 nan 8.240 nan 0.000 0.460 53 L N 2.266 123.362 121.223 -0.210 0.000 2.335 53 L HA 0.763 5.103 4.340 0.001 0.000 0.268 53 L C -0.767 175.963 176.870 -0.233 0.000 1.016 53 L CA -1.523 53.184 54.840 -0.222 0.000 0.805 53 L CB 0.683 42.587 42.059 -0.258 0.000 1.311 53 L HN 0.325 nan 8.230 nan 0.000 0.456 54 L N 1.500 122.558 121.223 -0.274 0.000 2.341 54 L HA 0.645 4.986 4.340 0.001 0.000 0.278 54 L C -0.156 176.750 176.870 0.060 0.000 1.005 54 L CA -0.530 54.164 54.840 -0.242 0.000 0.818 54 L CB 1.703 43.326 42.059 -0.727 0.000 1.259 54 L HN 0.378 nan 8.230 nan 0.000 0.418 55 V N -1.031 118.973 119.914 0.149 0.000 2.881 55 V HA 0.726 4.846 4.120 0.001 0.000 0.316 55 V C 0.162 176.314 176.094 0.097 0.000 1.070 55 V CA -0.449 61.971 62.300 0.199 0.000 0.976 55 V CB 1.765 33.678 31.823 0.149 0.000 1.038 55 V HN 0.767 nan 8.190 nan 0.000 0.446 56 T N 1.273 115.734 114.554 -0.155 0.000 2.849 56 T HA 0.391 4.742 4.350 0.001 0.000 0.284 56 T C 0.823 175.320 174.700 -0.338 0.000 1.004 56 T CA 0.669 62.389 62.100 -0.632 0.000 1.021 56 T CB 1.187 69.604 68.868 -0.751 0.000 1.013 56 T HN 1.013 nan 8.240 nan 0.000 0.527 57 T N 1.239 115.576 114.554 -0.363 0.000 2.978 57 T HA 0.152 4.502 4.350 0.001 0.000 0.248 57 T C 0.242 174.820 174.700 -0.203 0.000 1.018 57 T CA -0.260 61.716 62.100 -0.206 0.000 1.026 57 T CB -0.062 68.719 68.868 -0.145 0.000 1.032 57 T HN 0.682 nan 8.240 nan 0.000 0.485 58 D N 2.313 122.545 120.400 -0.280 0.000 2.570 58 D HA -0.056 4.585 4.640 0.001 0.000 0.243 58 D C 1.141 177.333 176.300 -0.180 0.000 1.171 58 D CA -0.128 53.724 54.000 -0.248 0.000 0.879 58 D CB 0.583 41.159 40.800 -0.373 0.000 1.143 58 D HN -0.017 nan 8.370 nan 0.000 0.511 59 L N 4.899 126.047 121.223 -0.124 0.000 2.042 59 L HA -0.176 4.165 4.340 0.001 0.000 0.210 59 L C 1.885 178.715 176.870 -0.067 0.000 1.076 59 L CA 1.834 56.624 54.840 -0.084 0.000 0.749 59 L CB -0.404 41.617 42.059 -0.064 0.000 0.893 59 L HN 0.526 nan 8.230 nan 0.000 0.432 60 E N -0.708 119.449 120.200 -0.073 0.000 2.049 60 E HA -0.290 4.060 4.350 0.001 0.000 0.198 60 E C 2.115 178.718 176.600 0.005 0.000 1.007 60 E CA 1.667 58.048 56.400 -0.032 0.000 0.809 60 E CB -0.460 29.215 29.700 -0.043 0.000 0.749 60 E HN 0.420 nan 8.360 nan 0.000 0.450 61 L N 0.931 122.110 121.223 -0.073 0.000 2.201 61 L HA -0.084 4.257 4.340 0.001 0.000 0.212 61 L C 1.904 178.772 176.870 -0.003 0.000 1.105 61 L CA 1.260 56.069 54.840 -0.051 0.000 0.775 61 L CB -0.039 41.901 42.059 -0.200 0.000 0.913 61 L HN 0.133 nan 8.230 nan 0.000 0.440 62 I N -1.059 119.487 120.570 -0.041 0.000 2.193 62 I HA -0.256 3.914 4.170 0.001 0.000 0.240 62 I C 2.384 178.515 176.117 0.022 0.000 1.084 62 I CA 1.047 62.332 61.300 -0.025 0.000 1.365 62 I CB -0.484 37.483 38.000 -0.055 0.000 1.064 62 I HN 0.140 nan 8.210 nan 0.000 0.410 63 K N 0.220 120.631 120.400 0.019 0.000 2.074 63 K HA -0.264 4.056 4.320 0.001 0.000 0.209 63 K C 2.267 178.904 176.600 0.061 0.000 1.048 63 K CA 1.903 58.201 56.287 0.019 0.000 0.926 63 K CB -0.429 32.069 32.500 -0.002 0.000 0.713 63 K HN 0.216 nan 8.250 nan 0.000 0.444 64 Y N 1.849 122.127 120.300 -0.037 0.000 2.030 64 Y HA -0.253 4.297 4.550 0.001 0.000 0.274 64 Y C 1.859 177.750 175.900 -0.015 0.000 1.153 64 Y CA 1.586 59.670 58.100 -0.027 0.000 1.115 64 Y CB -0.611 37.862 38.460 0.021 0.000 0.969 64 Y HN -0.057 nan 8.280 nan 0.000 0.488 65 L N -0.028 121.449 121.223 0.424 0.000 2.083 65 L HA -0.242 4.098 4.340 0.001 0.000 0.209 65 L C 2.152 179.089 176.870 0.112 0.000 1.083 65 L CA 1.521 56.530 54.840 0.281 0.000 0.752 65 L CB -0.763 41.377 42.059 0.135 0.000 0.899 65 L HN 0.221 nan 8.230 nan 0.000 0.433 66 N N 0.284 119.016 118.700 0.052 0.000 2.137 66 N HA -0.196 4.544 4.740 0.001 0.000 0.190 66 N C 1.612 177.109 175.510 -0.022 0.000 1.017 66 N CA 1.262 54.309 53.050 -0.005 0.000 0.859 66 N CB -0.268 38.206 38.487 -0.021 0.000 1.002 66 N HN 0.254 nan 8.380 nan 0.000 0.428 67 N N -0.460 118.221 118.700 -0.032 0.000 2.142 67 N HA -0.064 4.676 4.740 0.001 0.000 0.186 67 N C 1.616 177.090 175.510 -0.059 0.000 1.023 67 N CA 0.784 53.786 53.050 -0.080 0.000 0.852 67 N CB -0.343 38.044 38.487 -0.167 0.000 0.998 67 N HN 0.085 nan 8.380 nan 0.000 0.424 68 V N 0.103 120.012 119.914 -0.009 0.000 2.379 68 V HA -0.096 4.025 4.120 0.001 0.000 0.245 68 V C 2.334 178.441 176.094 0.021 0.000 1.044 68 V CA 0.968 63.304 62.300 0.059 0.000 1.036 68 V CB -0.701 31.225 31.823 0.171 0.000 0.664 68 V HN 0.039 nan 8.190 nan 0.000 0.453 69 V N 0.312 120.236 119.914 0.018 0.000 2.392 69 V HA -0.266 3.855 4.120 0.001 0.000 0.249 69 V C 2.584 178.644 176.094 -0.056 0.000 1.059 69 V CA 2.315 64.606 62.300 -0.015 0.000 1.051 69 V CB -0.673 31.136 31.823 -0.024 0.000 0.658 69 V HN 0.571 nan 8.190 nan 0.000 0.455 70 E N 0.420 120.578 120.200 -0.070 0.000 2.047 70 E HA -0.226 4.124 4.350 0.001 0.000 0.191 70 E C 2.217 178.714 176.600 -0.173 0.000 0.987 70 E CA 1.449 57.788 56.400 -0.102 0.000 0.799 70 E CB -0.364 29.281 29.700 -0.091 0.000 0.752 70 E HN 0.557 nan 8.360 nan 0.000 0.449 71 Q N -0.577 119.096 119.800 -0.212 0.000 2.170 71 Q HA -0.086 4.254 4.340 0.001 0.000 0.203 71 Q C 1.793 177.439 176.000 -0.589 0.000 0.976 71 Q CA 1.085 56.609 55.803 -0.466 0.000 0.858 71 Q CB -0.197 28.312 28.738 -0.381 0.000 0.907 71 Q HN 0.278 nan 8.270 nan 0.000 0.433 72 L N 0.099 121.159 121.223 -0.271 0.000 2.072 72 L HA -0.069 4.271 4.340 0.001 0.000 0.205 72 L C 2.153 178.969 176.870 -0.090 0.000 1.079 72 L CA 1.693 56.448 54.840 -0.142 0.000 0.752 72 L CB -0.722 41.256 42.059 -0.134 0.000 0.906 72 L HN 0.140 nan 8.230 nan 0.000 0.436 73 K N -0.290 120.052 120.400 -0.096 0.000 2.059 73 K HA -0.245 4.075 4.320 0.001 0.000 0.212 73 K C 1.710 178.293 176.600 -0.029 0.000 1.050 73 K CA 1.980 58.236 56.287 -0.052 0.000 0.927 73 K CB -0.065 32.395 32.500 -0.068 0.000 0.714 73 K HN 0.275 nan 8.250 nan 0.000 0.447 74 D N -0.494 119.836 120.400 -0.117 0.000 2.088 74 D HA -0.193 4.447 4.640 0.001 0.000 0.191 74 D C 1.675 178.052 176.300 0.129 0.000 0.992 74 D CA 1.177 55.132 54.000 -0.076 0.000 0.831 74 D CB -0.413 40.220 40.800 -0.279 0.000 0.973 74 D HN 0.349 nan 8.370 nan 0.000 0.447 75 W N 0.976 122.294 121.300 0.031 0.000 2.392 75 W HA 0.051 4.711 4.660 0.001 0.000 0.279 75 W C 2.226 178.783 176.519 0.064 0.000 1.225 75 W CA 0.122 57.480 57.345 0.022 0.000 1.233 75 W CB -1.050 28.384 29.460 -0.043 0.000 1.122 75 W HN 0.069 nan 8.180 nan 0.000 0.561 76 L N -1.116 120.270 121.223 0.271 0.000 2.056 76 L HA -0.278 4.063 4.340 0.001 0.000 0.207 76 L C 2.443 179.518 176.870 0.343 0.000 1.078 76 L CA 1.422 56.401 54.840 0.232 0.000 0.749 76 L CB -1.186 40.891 42.059 0.031 0.000 0.901 76 L HN -0.113 nan 8.230 nan 0.000 0.433 77 Y N 1.311 121.708 120.300 0.162 0.000 2.151 77 Y HA -0.314 4.236 4.550 0.001 0.000 0.284 77 Y C 2.438 178.424 175.900 0.143 0.000 1.166 77 Y CA 1.692 59.882 58.100 0.151 0.000 1.163 77 Y CB -0.119 38.401 38.460 0.099 0.000 0.974 77 Y HN 0.061 nan 8.280 nan 0.000 0.511 78 K N -1.542 118.968 120.400 0.183 0.000 2.361 78 K HA 0.088 4.409 4.320 0.001 0.000 0.196 78 K C 0.441 177.072 176.600 0.051 0.000 1.039 78 K CA 0.769 57.097 56.287 0.069 0.000 1.001 78 K CB -0.058 32.525 32.500 0.139 0.000 0.795 78 K HN 0.276 nan 8.250 nan 0.000 0.495 79 c N 1.465 120.137 118.600 0.119 0.000 4.484 79 c HA -0.108 4.463 4.570 0.001 0.000 0.308 79 c C 1.304 175.421 174.090 0.045 0.000 1.291 79 c CA 0.121 56.508 56.329 0.097 0.000 2.078 79 c CB -2.676 39.853 42.510 0.032 0.000 1.257 79 c HN 0.482 nan 8.230 nan 0.000 0.736 80 S N -1.441 114.284 115.700 0.042 0.000 2.499 80 S HA 0.172 4.642 4.470 0.001 0.000 0.225 80 S C 0.727 175.277 174.600 -0.083 0.000 1.050 80 S CA 0.663 58.811 58.200 -0.087 0.000 0.928 80 S CB 0.505 63.545 63.200 -0.267 0.000 0.803 80 S HN 0.818 nan 8.310 nan 0.000 0.506 81 V N 2.268 122.194 119.914 0.020 0.000 2.394 81 V HA 0.423 4.543 4.120 0.001 0.000 0.282 81 V C -0.133 176.021 176.094 0.099 0.000 1.031 81 V CA -0.201 62.131 62.300 0.054 0.000 0.881 81 V CB 1.683 33.587 31.823 0.135 0.000 0.982 81 V HN 0.189 nan 8.190 nan 0.000 0.451 82 Q N 4.178 124.043 119.800 0.109 0.000 2.369 82 Q HA 0.409 4.750 4.340 0.001 0.000 0.254 82 Q C 0.042 176.118 176.000 0.127 0.000 0.858 82 Q CA 0.633 56.504 55.803 0.114 0.000 0.961 82 Q CB 0.672 29.462 28.738 0.086 0.000 1.119 82 Q HN 0.675 nan 8.270 nan 0.000 0.538 83 K N 0.561 121.045 120.400 0.141 0.000 2.378 83 K HA 0.425 4.745 4.320 0.001 0.000 0.252 83 K C -1.807 174.935 176.600 0.238 0.000 0.931 83 K CA -0.766 55.582 56.287 0.101 0.000 0.794 83 K CB 1.864 34.171 32.500 -0.322 0.000 1.181 83 K HN -0.080 nan 8.250 nan 0.000 0.425 84 L N 4.470 125.893 121.223 0.333 0.000 2.376 84 L HA 0.525 4.866 4.340 0.001 0.000 0.275 84 L C -1.517 175.675 176.870 0.536 0.000 0.987 84 L CA -0.710 54.370 54.840 0.399 0.000 0.828 84 L CB 1.641 43.892 42.059 0.320 0.000 1.249 84 L HN 0.345 nan 8.230 nan 0.000 0.409 85 V N 5.512 125.698 119.914 0.453 0.000 2.540 85 V HA 0.486 4.607 4.120 0.001 0.000 0.302 85 V C -0.211 176.148 176.094 0.442 0.000 1.035 85 V CA -0.763 61.804 62.300 0.445 0.000 0.873 85 V CB 2.304 34.319 31.823 0.319 0.000 0.992 85 V HN 0.482 nan 8.190 nan 0.000 0.428 86 V N 5.434 125.654 119.914 0.509 0.000 2.318 86 V HA 0.318 4.438 4.120 0.001 0.000 0.271 86 V C -0.067 176.284 176.094 0.429 0.000 1.030 86 V CA -0.431 62.163 62.300 0.489 0.000 0.844 86 V CB 1.515 33.646 31.823 0.514 0.000 1.015 86 V HN 0.621 nan 8.190 nan 0.000 0.460 87 V N 6.901 127.009 119.914 0.323 0.000 2.348 87 V HA 0.393 4.514 4.120 0.001 0.000 0.270 87 V C 0.226 176.459 176.094 0.232 0.000 1.037 87 V CA -0.290 62.149 62.300 0.232 0.000 0.872 87 V CB 1.395 33.302 31.823 0.140 0.000 1.002 87 V HN 0.627 nan 8.190 nan 0.000 0.464 88 I N 5.513 126.220 120.570 0.228 0.000 2.291 88 I HA 0.320 4.490 4.170 0.001 0.000 0.290 88 I C 0.341 176.533 176.117 0.125 0.000 1.050 88 I CA 0.206 61.624 61.300 0.196 0.000 1.245 88 I CB 1.108 39.237 38.000 0.214 0.000 1.405 88 I HN 0.665 nan 8.210 nan 0.000 0.478 89 S N 4.240 120.001 115.700 0.103 0.000 2.503 89 S HA 0.322 4.792 4.470 0.001 0.000 0.301 89 S C -0.261 174.374 174.600 0.059 0.000 1.087 89 S CA -1.010 57.233 58.200 0.071 0.000 1.042 89 S CB 1.921 65.154 63.200 0.056 0.000 1.043 89 S HN 0.588 nan 8.310 nan 0.000 0.489 90 N N 1.356 120.085 118.700 0.048 0.000 2.423 90 N HA -0.011 4.729 4.740 0.001 0.000 0.275 90 N C 0.520 176.053 175.510 0.037 0.000 1.283 90 N CA -0.482 52.592 53.050 0.040 0.000 0.932 90 N CB -0.033 38.475 38.487 0.035 0.000 1.185 90 N HN 0.717 nan 8.380 nan 0.000 0.483 91 I N 3.291 123.885 120.570 0.039 0.000 2.567 91 I HA -0.157 4.013 4.170 0.001 0.000 0.257 91 I C 1.648 177.784 176.117 0.031 0.000 1.184 91 I CA 1.170 62.492 61.300 0.037 0.000 1.451 91 I CB -0.042 37.985 38.000 0.044 0.000 1.089 91 I HN 0.572 nan 8.210 nan 0.000 0.441 92 E N -0.088 120.130 120.200 0.029 0.000 2.072 92 E HA -0.158 4.192 4.350 0.001 0.000 0.191 92 E C 2.232 178.845 176.600 0.023 0.000 0.985 92 E CA 1.692 58.107 56.400 0.025 0.000 0.801 92 E CB -0.410 29.304 29.700 0.023 0.000 0.750 92 E HN 0.664 nan 8.360 nan 0.000 0.452 93 S N -1.752 113.962 115.700 0.024 0.000 2.545 93 S HA 0.331 4.802 4.470 0.001 0.000 0.232 93 S C 1.697 176.311 174.600 0.023 0.000 1.070 93 S CA 0.800 59.013 58.200 0.023 0.000 0.923 93 S CB 1.091 64.305 63.200 0.023 0.000 0.806 93 S HN 0.334 nan 8.310 nan 0.000 0.506 94 G N 1.350 110.165 108.800 0.026 0.000 2.278 94 G HA2 -0.234 3.727 3.960 0.001 0.000 0.210 94 G HA3 -0.234 3.727 3.960 0.001 0.000 0.210 94 G C -0.089 174.828 174.900 0.029 0.000 1.000 94 G CA 0.119 45.234 45.100 0.025 0.000 0.635 94 G HN 0.756 nan 8.290 nan 0.000 0.495 95 E N 0.845 121.063 120.200 0.031 0.000 2.508 95 E HA 0.288 4.638 4.350 0.001 0.000 0.266 95 E C 0.124 176.748 176.600 0.041 0.000 1.010 95 E CA 0.210 56.631 56.400 0.035 0.000 0.955 95 E CB 0.537 30.257 29.700 0.034 0.000 0.946 95 E HN 0.243 nan 8.360 nan 0.000 0.454 96 V N 6.163 126.104 119.914 0.045 0.000 2.439 96 V HA 0.119 4.239 4.120 0.001 0.000 0.282 96 V C 0.915 177.042 176.094 0.056 0.000 1.039 96 V CA -0.188 62.144 62.300 0.053 0.000 0.913 96 V CB 1.309 33.164 31.823 0.053 0.000 0.983 96 V HN 0.725 nan 8.190 nan 0.000 0.460 97 L N 2.657 123.918 121.223 0.062 0.000 2.685 97 L HA 0.476 4.816 4.340 0.001 0.000 0.235 97 L C 0.711 177.619 176.870 0.064 0.000 1.070 97 L CA 0.450 55.327 54.840 0.062 0.000 0.888 97 L CB 0.705 42.799 42.059 0.058 0.000 1.203 97 L HN 0.680 nan 8.230 nan 0.000 0.499 98 E N -0.019 120.221 120.200 0.066 0.000 2.392 98 E HA 0.455 4.806 4.350 0.001 0.000 0.279 98 E C -1.150 175.474 176.600 0.039 0.000 0.964 98 E CA -0.724 55.692 56.400 0.027 0.000 0.777 98 E CB 2.387 32.121 29.700 0.057 0.000 1.249 98 E HN -0.090 nan 8.360 nan 0.000 0.449 99 R N 3.690 124.141 120.500 -0.080 0.000 2.772 99 R HA 0.234 4.574 4.340 0.001 0.000 0.288 99 R C -2.026 174.239 176.300 -0.059 0.000 1.365 99 R CA -0.472 55.643 56.100 0.026 0.000 1.023 99 R CB 0.578 30.909 30.300 0.051 0.000 1.261 99 R HN 0.401 nan 8.270 nan 0.000 0.422 100 W N 3.486 124.863 121.300 0.128 0.000 2.351 100 W HA 0.329 4.990 4.660 0.001 0.000 0.311 100 W C 0.132 176.702 176.519 0.084 0.000 1.168 100 W CA -0.273 57.118 57.345 0.077 0.000 1.200 100 W CB 1.279 30.853 29.460 0.189 0.000 1.221 100 W HN 0.381 nan 8.180 nan 0.000 0.519 101 Q N 3.628 123.454 119.800 0.044 0.000 2.303 101 Q HA 0.408 4.749 4.340 0.001 0.000 0.267 101 Q C -1.853 174.090 176.000 -0.095 0.000 1.011 101 Q CA -0.655 55.192 55.803 0.073 0.000 0.740 101 Q CB 0.794 29.564 28.738 0.054 0.000 1.250 101 Q HN 0.414 nan 8.270 nan 0.000 0.458 102 F N 2.810 122.926 119.950 0.276 0.000 2.332 102 F HA 0.338 4.865 4.527 0.001 0.000 0.368 102 F C -0.162 175.778 175.800 0.233 0.000 1.110 102 F CA -0.758 57.422 58.000 0.300 0.000 1.087 102 F CB 1.086 40.376 39.000 0.484 0.000 1.235 102 F HN 0.436 nan 8.300 nan 0.000 0.470 103 D N 3.982 124.531 120.400 0.248 0.000 2.255 103 D HA 0.396 5.037 4.640 0.001 0.000 0.249 103 D C 0.096 176.505 176.300 0.182 0.000 1.078 103 D CA 0.112 54.206 54.000 0.158 0.000 0.896 103 D CB 1.637 42.477 40.800 0.066 0.000 1.194 103 D HN 0.367 nan 8.370 nan 0.000 0.429 104 I N 1.845 122.511 120.570 0.161 0.000 2.668 104 I HA 0.098 4.268 4.170 0.001 0.000 0.276 104 I C 0.017 176.200 176.117 0.110 0.000 1.139 104 I CA -0.504 60.894 61.300 0.162 0.000 1.133 104 I CB 0.691 38.823 38.000 0.220 0.000 1.327 104 I HN 0.061 nan 8.210 nan 0.000 0.520 105 E N 3.769 124.005 120.200 0.059 0.000 2.351 105 E HA 0.115 4.465 4.350 0.001 0.000 0.266 105 E C -0.687 175.928 176.600 0.026 0.000 1.031 105 E CA 0.058 56.475 56.400 0.029 0.000 0.911 105 E CB 1.347 31.047 29.700 -0.001 0.000 0.986 105 E HN 0.460 nan 8.360 nan 0.000 0.446 106 c N 3.509 122.115 118.600 0.011 0.000 2.456 106 c HA 0.269 4.839 4.570 0.001 0.000 0.325 106 c C -0.590 173.446 174.090 -0.090 0.000 1.217 106 c CA -0.724 55.577 56.329 -0.048 0.000 1.687 106 c CB 0.998 43.524 42.510 0.026 0.000 2.270 106 c HN 0.728 nan 8.230 nan 0.000 0.499 107 D N 3.103 123.407 120.400 -0.161 0.000 2.479 107 D HA 0.215 4.855 4.640 0.001 0.000 0.218 107 D C 0.991 177.225 176.300 -0.110 0.000 1.131 107 D CA 0.020 53.950 54.000 -0.116 0.000 0.916 107 D CB 0.853 41.585 40.800 -0.113 0.000 1.022 107 D HN 0.589 nan 8.370 nan 0.000 0.515 108 K N 1.526 121.880 120.400 -0.077 0.000 2.074 108 K HA -0.136 4.184 4.320 0.001 0.000 0.209 108 K C 0.806 177.365 176.600 -0.069 0.000 1.048 108 K CA 1.453 57.699 56.287 -0.069 0.000 0.926 108 K CB -0.341 32.130 32.500 -0.048 0.000 0.713 108 K HN 0.415 nan 8.250 nan 0.000 0.444 109 T N -0.961 113.559 114.554 -0.057 0.000 4.475 109 T HA 0.577 4.927 4.350 0.001 0.000 0.254 109 T C -0.069 174.600 174.700 -0.051 0.000 1.160 109 T CA -0.128 61.944 62.100 -0.048 0.000 1.091 109 T CB -0.040 68.807 68.868 -0.035 0.000 1.377 109 T HN 0.282 nan 8.240 nan 0.000 1.057 118 E N 2.816 123.035 120.200 0.032 0.000 2.105 118 E HA 0.317 4.667 4.350 0.001 0.000 0.285 118 E C -0.767 175.855 176.600 0.037 0.000 1.055 118 E CA -0.050 56.370 56.400 0.032 0.000 0.843 118 E CB 0.913 30.628 29.700 0.026 0.000 1.067 118 E HN 0.331 nan 8.360 nan 0.000 0.398 119 K N 2.252 122.678 120.400 0.044 0.000 2.560 119 K HA 0.058 4.378 4.320 0.001 0.000 0.276 119 K C -0.938 175.695 176.600 0.055 0.000 1.025 119 K CA -0.346 55.971 56.287 0.050 0.000 0.974 119 K CB 0.843 33.377 32.500 0.058 0.000 1.347 119 K HN 0.522 nan 8.250 nan 0.000 0.447 120 S N 2.704 118.433 115.700 0.049 0.000 2.573 120 S HA 0.002 4.472 4.470 0.001 0.000 0.277 120 S C 1.174 175.810 174.600 0.059 0.000 1.346 120 S CA -0.489 57.740 58.200 0.049 0.000 1.034 120 S CB 1.177 64.401 63.200 0.041 0.000 0.879 120 S HN 0.644 nan 8.310 nan 0.000 0.528 121 Q N 1.416 121.251 119.800 0.059 0.000 2.077 121 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 121 Q C 2.063 178.105 176.000 0.069 0.000 0.989 121 Q CA 2.052 57.896 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 0.885 nan 8.270 nan 0.000 0.418 122 K N 0.820 121.253 120.400 0.055 0.000 2.034 122 K HA -0.217 4.104 4.320 0.001 0.000 0.214 122 K C 1.935 178.566 176.600 0.053 0.000 1.051 122 K CA 1.806 58.124 56.287 0.051 0.000 0.931 122 K CB -0.650 31.873 32.500 0.039 0.000 0.715 122 K HN 0.183 nan 8.250 nan 0.000 0.446 123 A N 0.810 123.662 122.820 0.052 0.000 1.852 123 A HA -0.242 4.079 4.320 0.001 0.000 0.217 123 A C 2.327 179.948 177.584 0.061 0.000 1.215 123 A CA 2.438 54.508 52.037 0.053 0.000 0.641 123 A CB -1.101 17.933 19.000 0.056 0.000 0.838 123 A HN 0.408 nan 8.150 nan 0.000 0.450 124 I N -1.048 119.570 120.570 0.079 0.000 2.208 124 I HA -0.288 3.882 4.170 0.001 0.000 0.245 124 I C 2.745 178.881 176.117 0.031 0.000 1.097 124 I CA 1.884 63.237 61.300 0.090 0.000 1.363 124 I CB -0.384 37.696 38.000 0.134 0.000 1.051 124 I HN 0.503 nan 8.210 nan 0.000 0.413 125 Q N 0.304 120.150 119.800 0.077 0.000 2.500 125 Q HA -0.193 4.148 4.340 0.001 0.000 0.213 125 Q C 1.005 177.043 176.000 0.063 0.000 0.974 125 Q CA 1.069 56.952 55.803 0.133 0.000 0.918 125 Q CB 0.179 29.025 28.738 0.179 0.000 0.980 125 Q HN 0.440 nan 8.270 nan 0.000 0.505 126 D N -0.791 119.621 120.400 0.020 0.000 2.463 126 D HA -0.027 4.614 4.640 0.001 0.000 0.237 126 D C 1.066 177.353 176.300 -0.022 0.000 1.013 126 D CA 0.400 54.405 54.000 0.007 0.000 0.910 126 D CB 0.192 41.007 40.800 0.025 0.000 1.080 126 D HN 0.244 nan 8.370 nan 0.000 0.498 127 E N 0.541 120.733 120.200 -0.014 0.000 2.118 127 E HA -0.127 4.223 4.350 0.001 0.000 0.195 127 E C 2.031 178.582 176.600 -0.082 0.000 0.992 127 E CA 0.682 57.085 56.400 0.005 0.000 0.804 127 E CB 0.062 29.818 29.700 0.094 0.000 0.741 127 E HN 0.332 nan 8.360 nan 0.000 0.458 128 I N 0.436 120.845 120.570 -0.269 0.000 2.233 128 I HA -0.226 3.945 4.170 0.001 0.000 0.243 128 I C 2.665 178.598 176.117 -0.308 0.000 1.093 128 I CA 0.768 61.766 61.300 -0.503 0.000 1.380 128 I CB -0.258 37.178 38.000 -0.940 0.000 1.067 128 I HN -0.003 nan 8.210 nan 0.000 0.413 129 R N 0.574 120.942 120.500 -0.219 0.000 2.133 129 R HA -0.205 4.135 4.340 0.001 0.000 0.247 129 R C 2.397 178.666 176.300 -0.051 0.000 1.151 129 R CA 1.987 58.030 56.100 -0.094 0.000 0.971 129 R CB -0.113 30.178 30.300 -0.015 0.000 0.866 129 R HN 0.232 nan 8.270 nan 0.000 0.447 130 S N -0.847 114.830 115.700 -0.037 0.000 2.395 130 S HA -0.023 4.448 4.470 0.001 0.000 0.225 130 S C 1.761 176.377 174.600 0.027 0.000 1.027 130 S CA 0.685 58.887 58.200 0.003 0.000 0.965 130 S CB 0.160 63.370 63.200 0.015 0.000 0.812 130 S HN 0.119 nan 8.310 nan 0.000 0.482 131 V N 2.474 122.402 119.914 0.023 0.000 2.223 131 V HA -0.180 3.941 4.120 0.001 0.000 0.244 131 V C 2.090 178.248 176.094 0.106 0.000 1.045 131 V CA 1.726 64.081 62.300 0.091 0.000 1.000 131 V CB -0.549 31.351 31.823 0.128 0.000 0.635 131 V HN 0.458 nan 8.190 nan 0.000 0.445 132 I N -0.344 120.268 120.570 0.069 0.000 2.185 132 I HA -0.351 3.819 4.170 0.001 0.000 0.246 132 I C 2.748 178.883 176.117 0.030 0.000 1.088 132 I CA 2.077 63.402 61.300 0.042 0.000 1.347 132 I CB -0.567 37.415 38.000 -0.030 0.000 1.041 132 I HN 0.305 nan 8.210 nan 0.000 0.415 133 R N 0.852 121.365 120.500 0.021 0.000 2.091 133 R HA -0.270 4.070 4.340 0.001 0.000 0.238 133 R C 2.300 178.632 176.300 0.053 0.000 1.136 133 R CA 2.154 58.270 56.100 0.026 0.000 0.959 133 R CB -0.287 30.025 30.300 0.021 0.000 0.856 133 R HN 0.468 nan 8.270 nan 0.000 0.437 134 Q N 0.407 120.253 119.800 0.078 0.000 2.046 134 Q HA -0.118 4.222 4.340 0.001 0.000 0.200 134 Q C 2.176 178.260 176.000 0.141 0.000 0.975 134 Q CA 1.676 57.546 55.803 0.112 0.000 0.836 134 Q CB -0.089 28.724 28.738 0.126 0.000 0.896 134 Q HN 0.452 nan 8.270 nan 0.000 0.428 135 I N 0.661 121.319 120.570 0.146 0.000 2.399 135 I HA -0.296 3.874 4.170 0.001 0.000 0.254 135 I C 1.978 178.149 176.117 0.090 0.000 1.146 135 I CA 1.392 62.790 61.300 0.163 0.000 1.412 135 I CB -0.413 37.641 38.000 0.091 0.000 1.076 135 I HN 0.277 nan 8.210 nan 0.000 0.432 136 T N 0.578 115.162 114.554 0.051 0.000 2.812 136 T HA -0.004 4.346 4.350 0.001 0.000 0.264 136 T C 1.954 176.671 174.700 0.028 0.000 1.042 136 T CA 1.243 63.356 62.100 0.022 0.000 1.140 136 T CB -0.160 68.716 68.868 0.013 0.000 0.870 136 T HN 0.481 nan 8.240 nan 0.000 0.445 137 A N 0.756 123.612 122.820 0.060 0.000 2.206 137 A HA 0.065 4.385 4.320 0.001 0.000 0.211 137 A C 2.325 179.961 177.584 0.087 0.000 1.158 137 A CA 1.123 53.205 52.037 0.074 0.000 0.761 137 A CB -0.884 18.176 19.000 0.100 0.000 0.801 137 A HN 0.393 nan 8.150 nan 0.000 0.473 138 T N -0.793 113.788 114.554 0.046 0.000 3.007 138 T HA -0.077 4.274 4.350 0.001 0.000 0.270 138 T C 1.705 176.122 174.700 -0.472 0.000 1.107 138 T CA 1.405 63.389 62.100 -0.193 0.000 1.118 138 T CB -0.438 68.405 68.868 -0.042 0.000 0.889 138 T HN 0.155 nan 8.240 nan 0.000 0.506 139 V N 1.255 121.056 119.914 -0.188 0.000 2.469 139 V HA -0.191 3.930 4.120 0.001 0.000 0.251 139 V C 2.690 178.673 176.094 -0.184 0.000 1.064 139 V CA 2.215 64.413 62.300 -0.169 0.000 1.066 139 V CB -0.904 30.869 31.823 -0.084 0.000 0.667 139 V HN 0.552 nan 8.190 nan 0.000 0.461 140 T N 1.084 115.570 114.554 -0.114 0.000 2.622 140 T HA -0.199 4.152 4.350 0.001 0.000 0.266 140 T C 1.486 176.155 174.700 -0.051 0.000 1.047 140 T CA 2.358 64.440 62.100 -0.030 0.000 1.159 140 T CB -0.345 68.576 68.868 0.087 0.000 0.863 140 T HN 0.744 nan 8.240 nan 0.000 0.422 141 F N 0.516 120.412 119.950 -0.091 0.000 2.754 141 F HA 0.453 4.980 4.527 0.000 0.000 0.297 141 F C 0.482 176.082 175.800 -0.333 0.000 1.122 141 F CA -0.603 57.301 58.000 -0.160 0.000 1.400 141 F CB -0.769 38.162 39.000 -0.115 0.000 1.117 141 F HN -0.043 nan 8.300 nan 0.000 0.587 142 L N 3.010 123.797 121.223 -0.726 0.000 2.453 142 L HA 0.234 4.574 4.340 0.001 0.000 0.272 142 L C -1.940 174.706 176.870 -0.372 0.000 1.182 142 L CA -1.833 52.627 54.840 -0.634 0.000 0.858 142 L CB -0.027 41.746 42.059 -0.477 0.000 1.120 142 L HN -0.066 nan 8.230 nan 0.000 0.474 143 P HA 0.159 nan 4.420 nan 0.000 0.272 143 P C -0.993 176.242 177.300 -0.108 0.000 1.230 143 P CA -0.401 62.602 63.100 -0.163 0.000 0.788 143 P CB 0.461 32.104 31.700 -0.095 0.000 0.949 144 L N 0.256 121.436 121.223 -0.071 0.000 2.292 144 L HA 0.463 4.803 4.340 0.001 0.000 0.284 144 L C -0.177 176.674 176.870 -0.031 0.000 1.065 144 L CA -0.737 54.069 54.840 -0.055 0.000 0.806 144 L CB 0.026 42.053 42.059 -0.054 0.000 1.175 144 L HN 0.117 nan 8.230 nan 0.000 0.431 145 L N 3.747 124.955 121.223 -0.025 0.000 2.325 145 L HA 0.220 4.560 4.340 0.001 0.000 0.284 145 L C 1.134 177.997 176.870 -0.012 0.000 1.089 145 L CA 0.076 54.911 54.840 -0.008 0.000 0.836 145 L CB 0.633 42.693 42.059 0.001 0.000 1.184 145 L HN 0.896 nan 8.230 nan 0.000 0.444 146 E N 2.922 123.119 120.200 -0.005 0.000 2.539 146 E HA 0.079 4.429 4.350 0.001 0.000 0.215 146 E C 0.087 176.689 176.600 0.003 0.000 0.965 146 E CA -0.139 56.258 56.400 -0.005 0.000 1.019 146 E CB 0.794 30.491 29.700 -0.006 0.000 1.059 146 E HN 0.434 nan 8.360 nan 0.000 0.496 147 V N 0.324 120.244 119.914 0.009 0.000 2.785 147 V HA 0.390 4.510 4.120 0.001 0.000 0.300 147 V C 0.343 176.448 176.094 0.019 0.000 1.062 147 V CA -1.010 61.299 62.300 0.015 0.000 1.029 147 V CB 1.529 33.363 31.823 0.019 0.000 1.024 147 V HN 0.086 nan 8.190 nan 0.000 0.477 148 S N 2.301 118.015 115.700 0.023 0.000 2.555 148 S HA 0.215 4.686 4.470 0.001 0.000 0.293 148 S C 0.028 174.648 174.600 0.034 0.000 1.248 148 S CA -0.208 58.010 58.200 0.030 0.000 1.096 148 S CB -0.580 62.642 63.200 0.036 0.000 0.881 148 S HN 0.892 nan 8.310 nan 0.000 0.498 149 C N 3.509 122.828 119.300 0.032 0.000 2.493 149 C HA 0.829 5.290 4.460 0.001 0.000 0.326 149 C C 0.656 175.672 174.990 0.043 0.000 1.200 149 C CA -1.025 58.016 59.018 0.038 0.000 1.739 149 C CB 1.157 28.918 27.740 0.035 0.000 2.300 149 C HN 0.905 nan 8.230 nan 0.000 0.500 150 S N 1.309 117.049 115.700 0.066 0.000 2.566 150 S HA 0.880 5.350 4.470 0.001 0.000 0.298 150 S C -0.777 173.911 174.600 0.146 0.000 1.083 150 S CA -0.591 57.667 58.200 0.096 0.000 0.978 150 S CB 1.366 64.615 63.200 0.081 0.000 1.073 150 S HN 0.829 nan 8.310 nan 0.000 0.491 151 F N 0.078 119.995 119.950 -0.055 0.000 2.525 151 F HA 0.912 5.440 4.527 0.001 0.000 0.346 151 F C -0.615 175.205 175.800 0.032 0.000 1.072 151 F CA -0.707 57.285 58.000 -0.013 0.000 1.033 151 F CB 1.277 40.244 39.000 -0.055 0.000 1.324 151 F HN 0.565 nan 8.300 nan 0.000 0.491 152 D N 0.826 121.052 120.400 -0.289 0.000 2.769 152 D HA 0.348 4.988 4.640 0.001 0.000 0.219 152 D C -1.503 174.782 176.300 -0.025 0.000 1.245 152 D CA -0.359 53.429 54.000 -0.353 0.000 0.801 152 D CB 2.443 43.166 40.800 -0.128 0.000 1.598 152 D HN 0.681 nan 8.370 nan 0.000 0.485 153 L N 2.071 123.317 121.223 0.038 0.000 2.357 153 L HA 0.546 4.886 4.340 0.001 0.000 0.273 153 L C -0.126 176.882 176.870 0.229 0.000 1.080 153 L CA -0.742 54.238 54.840 0.232 0.000 0.803 153 L CB 1.027 43.275 42.059 0.315 0.000 1.174 153 L HN 0.237 nan 8.230 nan 0.000 0.443 154 L N 3.827 125.224 121.223 0.289 0.000 2.365 154 L HA 0.555 4.895 4.340 0.001 0.000 0.273 154 L C -0.606 176.486 176.870 0.371 0.000 1.000 154 L CA -0.628 54.393 54.840 0.303 0.000 0.819 154 L CB 2.522 44.784 42.059 0.338 0.000 1.284 154 L HN 0.428 nan 8.230 nan 0.000 0.418 155 I N 2.463 123.235 120.570 0.336 0.000 2.436 155 I HA 0.314 4.484 4.170 0.001 0.000 0.289 155 I C -0.936 175.330 176.117 0.249 0.000 1.010 155 I CA -0.536 60.958 61.300 0.323 0.000 1.098 155 I CB 1.972 40.149 38.000 0.296 0.000 1.266 155 I HN 0.401 nan 8.210 nan 0.000 0.434 156 Y N 3.998 124.333 120.300 0.058 0.000 2.320 156 Y HA 0.541 5.092 4.550 0.000 0.000 0.334 156 Y C 0.752 176.614 175.900 -0.063 0.000 1.055 156 Y CA -0.298 57.808 58.100 0.009 0.000 1.143 156 Y CB 1.796 40.286 38.460 0.051 0.000 1.193 156 Y HN 0.514 nan 8.280 nan 0.000 0.477 157 T N 1.227 115.757 114.554 -0.040 0.000 2.762 157 T HA 0.331 4.682 4.350 0.001 0.000 0.301 157 T C -1.523 173.080 174.700 -0.162 0.000 1.299 157 T CA -0.929 61.069 62.100 -0.170 0.000 1.005 157 T CB 0.924 69.526 68.868 -0.442 0.000 1.377 157 T HN 0.408 nan 8.240 nan 0.000 0.504 158 D N 1.785 122.071 120.400 -0.190 0.000 2.372 158 D HA 0.284 4.925 4.640 0.001 0.000 0.243 158 D C 1.057 177.259 176.300 -0.164 0.000 1.121 158 D CA -0.186 53.729 54.000 -0.143 0.000 0.898 158 D CB 1.056 41.779 40.800 -0.128 0.000 1.202 158 D HN 0.477 nan 8.370 nan 0.000 0.428 159 K N 0.458 120.789 120.400 -0.115 0.000 2.280 159 K HA -0.111 4.209 4.320 0.001 0.000 0.202 159 K C 0.073 176.607 176.600 -0.110 0.000 1.047 159 K CA 0.825 57.048 56.287 -0.107 0.000 0.942 159 K CB 0.126 32.582 32.500 -0.072 0.000 0.739 159 K HN 0.333 nan 8.250 nan 0.000 0.457 160 D N 0.953 121.289 120.400 -0.106 0.000 2.663 160 D HA 0.058 4.699 4.640 0.001 0.000 0.243 160 D C -0.506 175.720 176.300 -0.123 0.000 1.218 160 D CA 0.292 54.236 54.000 -0.094 0.000 0.846 160 D CB -0.182 40.574 40.800 -0.072 0.000 1.014 160 D HN -0.001 nan 8.370 nan 0.000 0.476 161 L N -0.367 120.753 121.223 -0.170 0.000 2.409 161 L HA 0.392 4.732 4.340 0.001 0.000 0.262 161 L C -1.169 175.587 176.870 -0.190 0.000 0.992 161 L CA -0.982 53.727 54.840 -0.217 0.000 0.817 161 L CB 2.370 44.189 42.059 -0.400 0.000 1.350 161 L HN -0.255 nan 8.230 nan 0.000 0.411 162 V N 4.389 124.228 119.914 -0.125 0.000 2.385 162 V HA 0.487 4.607 4.120 0.001 0.000 0.269 162 V C -0.258 175.810 176.094 -0.044 0.000 1.043 162 V CA -0.572 61.691 62.300 -0.062 0.000 0.906 162 V CB 1.139 32.963 31.823 0.001 0.000 0.995 162 V HN 0.569 nan 8.190 nan 0.000 0.467 163 V N 3.821 123.686 119.914 -0.082 0.000 2.417 163 V HA 0.643 4.764 4.120 0.001 0.000 0.291 163 V C -2.276 173.847 176.094 0.049 0.000 1.024 163 V CA -2.633 59.607 62.300 -0.100 0.000 0.861 163 V CB 0.973 32.581 31.823 -0.359 0.000 0.985 163 V HN 0.670 nan 8.190 nan 0.000 0.436 164 P HA 0.010 nan 4.420 nan 0.000 0.268 164 P C 0.954 178.494 177.300 0.400 0.000 1.189 164 P CA 0.292 63.590 63.100 0.330 0.000 0.771 164 P CB 0.542 32.557 31.700 0.524 0.000 0.822 165 E N 1.605 121.944 120.200 0.232 0.000 2.160 165 E HA -0.242 4.108 4.350 0.001 0.000 0.195 165 E C 1.655 178.355 176.600 0.167 0.000 0.991 165 E CA 1.311 57.809 56.400 0.164 0.000 0.810 165 E CB -0.010 29.742 29.700 0.088 0.000 0.742 165 E HN 0.563 nan 8.360 nan 0.000 0.466 166 K N 0.202 120.684 120.400 0.135 0.000 2.057 166 K HA -0.152 4.169 4.320 0.001 0.000 0.207 166 K C 0.602 177.205 176.600 0.005 0.000 1.049 166 K CA 0.729 57.004 56.287 -0.020 0.000 0.931 166 K CB -0.622 31.759 32.500 -0.198 0.000 0.714 166 K HN -0.032 nan 8.250 nan 0.000 0.440 167 W N 3.026 124.328 121.300 0.004 0.000 2.124 167 W HA 0.044 4.704 4.660 0.000 0.000 0.356 167 W C 0.597 177.115 176.519 -0.001 0.000 1.302 167 W CA -0.190 57.161 57.345 0.010 0.000 1.293 167 W CB 0.090 29.581 29.460 0.052 0.000 1.199 167 W HN 0.223 nan 8.180 nan 0.000 0.606 168 E N -0.284 120.054 120.200 0.230 0.000 2.390 168 E HA 0.190 4.540 4.350 0.001 0.000 0.280 168 E C -1.197 175.446 176.600 0.073 0.000 0.992 168 E CA -0.830 55.640 56.400 0.116 0.000 0.790 168 E CB 0.757 30.496 29.700 0.066 0.000 1.248 168 E HN 0.610 nan 8.360 nan 0.000 0.447 169 E N 0.800 121.016 120.200 0.027 0.000 2.534 169 E HA 0.222 4.573 4.350 0.001 0.000 0.264 169 E C -0.513 176.079 176.600 -0.013 0.000 0.981 169 E CA 0.634 57.026 56.400 -0.013 0.000 0.948 169 E CB 0.586 30.269 29.700 -0.028 0.000 0.934 169 E HN 0.405 nan 8.360 nan 0.000 0.459 170 S N 0.558 116.234 115.700 -0.040 0.000 2.533 170 S HA 0.475 4.946 4.470 0.001 0.000 0.271 170 S C -0.300 174.262 174.600 -0.064 0.000 1.143 170 S CA -0.450 57.728 58.200 -0.036 0.000 0.891 170 S CB 1.464 64.656 63.200 -0.014 0.000 1.105 170 S HN 0.625 nan 8.310 nan 0.000 0.468 171 G N 3.498 112.269 108.800 -0.048 0.000 2.562 171 G HA2 0.298 4.258 3.960 0.001 0.000 0.233 171 G HA3 0.298 4.258 3.960 0.001 0.000 0.233 171 G C -1.737 173.094 174.900 -0.114 0.000 1.266 171 G CA -0.797 44.269 45.100 -0.057 0.000 0.852 171 G HN 0.574 nan 8.290 nan 0.000 0.581 172 P HA -0.062 nan 4.420 nan 0.000 0.217 172 P C 0.418 177.363 177.300 -0.592 0.000 1.150 172 P CA 0.650 63.487 63.100 -0.438 0.000 0.832 172 P CB 0.111 31.359 31.700 -0.754 0.000 0.787 173 Q N -2.433 117.106 119.800 -0.434 0.000 2.459 173 Q HA -0.167 4.173 4.340 0.001 0.000 0.314 173 Q C -0.727 175.119 176.000 -0.257 0.000 1.432 173 Q CA -0.095 55.569 55.803 -0.232 0.000 0.823 173 Q CB -2.362 26.311 28.738 -0.109 0.000 1.124 173 Q HN 0.279 nan 8.270 nan 0.000 0.392 174 F N 0.152 120.139 119.950 0.062 0.000 2.399 174 F HA 0.382 4.909 4.527 0.000 0.000 0.313 174 F C 1.471 177.287 175.800 0.026 0.000 1.202 174 F CA -0.790 57.235 58.000 0.042 0.000 1.192 174 F CB 0.558 39.577 39.000 0.031 0.000 1.256 174 F HN 0.081 nan 8.300 nan 0.000 0.558 175 I N 1.420 122.117 120.570 0.212 0.000 2.325 175 I HA 0.048 4.219 4.170 0.001 0.000 0.291 175 I C 1.251 177.419 176.117 0.085 0.000 1.019 175 I CA -0.296 61.069 61.300 0.107 0.000 1.302 175 I CB 1.313 39.347 38.000 0.058 0.000 1.401 175 I HN 0.849 nan 8.210 nan 0.000 0.485 176 T N 3.049 117.646 114.554 0.072 0.000 2.481 176 T HA -0.311 4.039 4.350 0.001 0.000 0.252 176 T C 0.909 175.626 174.700 0.028 0.000 1.242 176 T CA 1.541 63.672 62.100 0.051 0.000 1.170 176 T CB -0.361 68.532 68.868 0.041 0.000 0.860 176 T HN 0.560 nan 8.240 nan 0.000 0.422 177 N N 1.801 120.512 118.700 0.019 0.000 2.518 177 N HA 0.437 5.178 4.740 0.001 0.000 0.254 177 N C -1.050 174.450 175.510 -0.018 0.000 0.979 177 N CA -0.234 52.816 53.050 -0.000 0.000 0.930 177 N CB 1.613 40.104 38.487 0.006 0.000 1.152 177 N HN 0.761 nan 8.380 nan 0.000 0.505 178 S N 1.835 117.504 115.700 -0.051 0.000 2.677 178 S HA 0.754 5.224 4.470 0.001 0.000 0.304 178 S C -0.746 173.739 174.600 -0.193 0.000 1.108 178 S CA -0.695 57.440 58.200 -0.109 0.000 0.944 178 S CB 2.374 65.521 63.200 -0.089 0.000 1.127 178 S HN 0.462 nan 8.310 nan 0.000 0.511 179 E N 0.419 120.394 120.200 -0.375 0.000 2.287 179 E HA 0.326 4.677 4.350 0.001 0.000 0.274 179 E C -1.093 175.126 176.600 -0.634 0.000 0.896 179 E CA -0.437 55.662 56.400 -0.502 0.000 0.788 179 E CB 1.328 30.637 29.700 -0.652 0.000 1.244 179 E HN 0.745 nan 8.360 nan 0.000 0.408 180 E N 1.928 121.922 120.200 -0.344 0.000 2.232 180 E HA 0.722 5.072 4.350 0.001 0.000 0.264 180 E C -0.830 175.687 176.600 -0.138 0.000 0.973 180 E CA -1.182 55.074 56.400 -0.241 0.000 0.849 180 E CB 2.117 31.726 29.700 -0.151 0.000 1.198 180 E HN 0.180 nan 8.360 nan 0.000 0.407 181 V N 1.332 121.217 119.914 -0.048 0.000 2.610 181 V HA 0.271 4.391 4.120 0.001 0.000 0.298 181 V C -0.371 175.735 176.094 0.021 0.000 1.067 181 V CA -0.708 61.603 62.300 0.019 0.000 0.894 181 V CB 1.703 33.615 31.823 0.148 0.000 1.015 181 V HN 0.651 nan 8.190 nan 0.000 0.432 182 R N 4.486 124.985 120.500 -0.000 0.000 2.390 182 R HA 0.681 5.022 4.340 0.001 0.000 0.291 182 R C -1.040 175.279 176.300 0.033 0.000 1.070 182 R CA -0.224 55.878 56.100 0.003 0.000 1.014 182 R CB 0.754 31.047 30.300 -0.012 0.000 1.007 182 R HN 0.650 nan 8.270 nan 0.000 0.466 183 L N 2.907 124.157 121.223 0.044 0.000 2.260 183 L HA 0.564 4.904 4.340 0.001 0.000 0.265 183 L C 0.575 177.483 176.870 0.065 0.000 1.015 183 L CA -1.352 53.535 54.840 0.078 0.000 0.826 183 L CB 1.312 43.444 42.059 0.122 0.000 1.373 183 L HN 0.631 nan 8.230 nan 0.000 0.450 184 R N 0.140 120.688 120.500 0.080 0.000 2.861 184 R HA 0.183 4.524 4.340 0.001 0.000 0.268 184 R C -0.526 175.820 176.300 0.076 0.000 1.027 184 R CA 0.058 56.200 56.100 0.071 0.000 1.163 184 R CB 0.242 30.589 30.300 0.078 0.000 1.060 184 R HN 0.677 nan 8.270 nan 0.000 0.483 185 S N 1.245 116.978 115.700 0.055 0.000 2.775 185 S HA 0.311 4.782 4.470 0.001 0.000 0.277 185 S C -0.385 174.218 174.600 0.005 0.000 1.156 185 S CA -1.108 57.099 58.200 0.011 0.000 1.081 185 S CB 0.331 63.514 63.200 -0.027 0.000 1.054 185 S HN 0.520 nan 8.310 nan 0.000 0.482 186 F N 0.894 120.785 119.950 -0.097 0.000 2.378 186 F HA 0.867 5.395 4.527 0.001 0.000 0.319 186 F C 0.177 175.937 175.800 -0.065 0.000 1.155 186 F CA -0.270 57.667 58.000 -0.104 0.000 1.157 186 F CB 0.931 39.816 39.000 -0.192 0.000 1.252 186 F HN 0.571 nan 8.300 nan 0.000 0.550 187 T N 0.144 114.702 114.554 0.007 0.000 3.193 187 T HA 0.275 4.626 4.350 0.001 0.000 0.332 187 T C 0.113 174.879 174.700 0.111 0.000 1.208 187 T CA -0.031 62.027 62.100 -0.071 0.000 1.080 187 T CB 0.976 69.805 68.868 -0.065 0.000 1.180 187 T HN 1.058 nan 8.240 nan 0.000 0.469 188 T N 0.545 115.177 114.554 0.130 0.000 3.144 188 T HA 0.196 4.546 4.350 0.001 0.000 0.249 188 T C 1.541 176.301 174.700 0.099 0.000 1.089 188 T CA 1.094 63.293 62.100 0.165 0.000 0.989 188 T CB -0.691 68.321 68.868 0.240 0.000 0.992 188 T HN 1.798 nan 8.240 nan 0.000 0.540 189 T N -0.038 114.546 114.554 0.051 0.000 8.466 189 T HA -0.269 4.082 4.350 0.001 0.000 0.319 189 T C 0.904 175.595 174.700 -0.017 0.000 2.022 189 T CA 1.459 63.569 62.100 0.017 0.000 3.147 189 T CB -2.490 66.393 68.868 0.025 0.000 2.153 189 T HN 0.630 nan 8.240 nan 0.000 1.109 190 I N -0.582 119.977 120.570 -0.019 0.000 4.032 190 I HA 0.334 4.505 4.170 0.001 0.000 0.313 190 I C 0.642 176.530 176.117 -0.381 0.000 1.272 190 I CA -0.219 60.983 61.300 -0.162 0.000 1.307 190 I CB 0.254 38.183 38.000 -0.119 0.000 1.155 190 I HN 0.332 nan 8.210 nan 0.000 0.431 191 H N 1.199 120.281 119.070 0.021 0.000 2.840 191 H HA 0.413 4.969 4.556 0.001 0.000 0.340 191 H C -0.742 174.516 175.328 -0.115 0.000 1.004 191 H CA -0.618 55.425 56.048 -0.008 0.000 1.288 191 H CB 1.842 31.633 29.762 0.048 0.000 1.607 191 H HN -0.115 nan 8.280 nan 0.000 0.522 192 K N 2.726 123.102 120.400 -0.039 0.000 2.164 192 K HA 0.597 4.918 4.320 0.001 0.000 0.258 192 K C -1.252 175.214 176.600 -0.224 0.000 0.951 192 K CA -0.774 55.402 56.287 -0.185 0.000 0.844 192 K CB 1.132 33.567 32.500 -0.108 0.000 1.099 192 K HN 0.376 nan 8.250 nan 0.000 0.435 193 V N 4.303 123.929 119.914 -0.480 0.000 2.357 193 V HA 0.219 4.340 4.120 0.001 0.000 0.281 193 V C -0.971 175.040 176.094 -0.139 0.000 1.015 193 V CA -1.236 60.884 62.300 -0.300 0.000 0.827 193 V CB 0.958 32.481 31.823 -0.501 0.000 1.018 193 V HN 0.750 nan 8.190 nan 0.000 0.432 194 N N 2.747 121.443 118.700 -0.006 0.000 2.458 194 N HA 0.428 5.169 4.740 0.001 0.000 0.270 194 N C -0.161 175.378 175.510 0.048 0.000 1.102 194 N CA -0.010 53.049 53.050 0.016 0.000 0.967 194 N CB 1.434 39.925 38.487 0.007 0.000 1.078 194 N HN 0.641 nan 8.380 nan 0.000 0.471 195 S N 1.749 117.458 115.700 0.015 0.000 2.502 195 S HA 0.753 5.223 4.470 0.001 0.000 0.304 195 S C -0.165 174.377 174.600 -0.097 0.000 1.097 195 S CA -0.863 57.256 58.200 -0.135 0.000 1.045 195 S CB 0.980 64.179 63.200 -0.002 0.000 1.019 195 S HN 0.611 nan 8.310 nan 0.000 0.481 196 M N 1.327 120.828 119.600 -0.166 0.000 2.365 196 M HA 0.732 5.212 4.480 0.001 0.000 0.287 196 M C -1.434 174.790 176.300 -0.127 0.000 1.154 196 M CA -0.758 54.493 55.300 -0.081 0.000 0.941 196 M CB 1.311 33.875 32.600 -0.060 0.000 1.704 196 M HN 0.328 nan 8.290 nan 0.000 0.479 197 V N 2.230 122.045 119.914 -0.164 0.000 2.837 197 V HA 1.012 5.132 4.120 0.001 0.000 0.310 197 V C -0.726 175.196 176.094 -0.288 0.000 1.059 197 V CA 0.040 62.073 62.300 -0.444 0.000 1.004 197 V CB 1.810 33.115 31.823 -0.864 0.000 1.045 197 V HN 1.255 nan 8.190 nan 0.000 0.465 198 A N 4.900 127.518 122.820 -0.336 0.000 2.442 198 A HA 0.766 5.087 4.320 0.001 0.000 0.284 198 A C -1.327 176.153 177.584 -0.174 0.000 1.058 198 A CA -0.521 51.373 52.037 -0.238 0.000 0.738 198 A CB 0.970 19.880 19.000 -0.150 0.000 1.242 198 A HN 1.132 nan 8.150 nan 0.000 0.421 199 Y N 0.335 120.557 120.300 -0.131 0.000 2.587 199 Y HA 0.756 5.307 4.550 0.001 0.000 0.337 199 Y C 0.055 175.930 175.900 -0.040 0.000 1.065 199 Y CA -1.429 56.611 58.100 -0.100 0.000 1.126 199 Y CB 1.244 39.645 38.460 -0.098 0.000 1.279 199 Y HN 0.532 nan 8.280 nan 0.000 0.489 200 K N 2.326 122.837 120.400 0.186 0.000 2.258 200 K HA 0.372 4.693 4.320 0.001 0.000 0.284 200 K C -0.860 175.846 176.600 0.177 0.000 1.051 200 K CA -0.400 55.954 56.287 0.112 0.000 0.923 200 K CB 0.364 32.913 32.500 0.082 0.000 1.046 200 K HN 0.790 nan 8.250 nan 0.000 0.474 201 I N 7.345 127.976 120.570 0.102 0.000 2.505 201 I HA 0.025 4.195 4.170 0.001 0.000 0.287 201 I C -1.460 174.710 176.117 0.088 0.000 1.104 201 I CA -1.614 59.757 61.300 0.118 0.000 1.387 201 I CB 0.127 38.158 38.000 0.052 0.000 1.404 201 I HN 0.547 nan 8.210 nan 0.000 0.528 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.135 63.100 0.058 0.000 0.800 202 P CB 0.000 31.730 31.700 0.050 0.000 0.726