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 2cfh_1_B DATA FIRST_RESID 15 DATA SEQUENCE SSELFTLTYG ALVTQLCKDY ENDEDVNKQL DKMGFNIGVR LIEDFLARSN DATA SEQUENCE VGRXHDFRET ADVIAKVAFK MYLGITPSIT NWSPAGDEFS LILENNPLVD DATA SEQUENCE FVELPDNHSS LIYSNLLCGV LRGALEMVQM AVEAKFVQDT LKGDGVTEIR DATA SEQUENCE MRFIRRIEDN LP 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.644 174.600 0.073 0.000 1.055 15 S CA 0.000 58.232 58.200 0.053 0.000 1.107 15 S CB 0.000 63.230 63.200 0.049 0.000 0.593 16 S N 1.499 117.253 115.700 0.089 0.000 2.704 16 S HA 0.175 4.646 4.470 0.002 0.000 0.241 16 S C 1.089 175.776 174.600 0.145 0.000 1.264 16 S CA -0.001 58.282 58.200 0.138 0.000 1.236 16 S CB 0.040 63.344 63.200 0.173 0.000 0.928 16 S HN 0.633 nan 8.310 nan 0.000 0.492 17 E N 1.491 121.754 120.200 0.105 0.000 2.147 17 E HA -0.212 4.140 4.350 0.002 0.000 0.199 17 E C 1.713 178.372 176.600 0.098 0.000 1.005 17 E CA 1.240 57.697 56.400 0.095 0.000 0.810 17 E CB -0.309 29.433 29.700 0.072 0.000 0.736 17 E HN 0.497 nan 8.360 nan 0.000 0.460 18 L N -0.228 121.056 121.223 0.103 0.000 1.997 18 L HA -0.171 4.170 4.340 0.002 0.000 0.216 18 L C 2.191 179.135 176.870 0.123 0.000 1.074 18 L CA 2.296 57.197 54.840 0.101 0.000 0.763 18 L CB -0.966 41.157 42.059 0.108 0.000 0.890 18 L HN 0.359 nan 8.230 nan 0.000 0.434 19 F N 0.049 120.032 119.950 0.054 0.000 2.102 19 F HA -0.231 4.297 4.527 0.002 0.000 0.298 19 F C 2.678 178.536 175.800 0.096 0.000 1.105 19 F CA 2.235 60.274 58.000 0.064 0.000 1.239 19 F CB -0.833 38.192 39.000 0.042 0.000 0.991 19 F HN 0.356 nan 8.300 nan 0.000 0.474 20 T N -0.871 113.736 114.554 0.088 0.000 2.746 20 T HA -0.213 4.138 4.350 0.002 0.000 0.267 20 T C 2.188 176.882 174.700 -0.011 0.000 1.039 20 T CA 1.710 63.829 62.100 0.032 0.000 1.142 20 T CB -1.075 67.861 68.868 0.113 0.000 0.866 20 T HN 0.391 nan 8.240 nan 0.000 0.444 21 L N 0.836 122.060 121.223 0.002 0.000 2.083 21 L HA -0.086 4.255 4.340 0.002 0.000 0.209 21 L C 3.141 179.978 176.870 -0.055 0.000 1.083 21 L CA 1.650 56.484 54.840 -0.009 0.000 0.752 21 L CB -0.980 41.085 42.059 0.011 0.000 0.899 21 L HN 0.377 nan 8.230 nan 0.000 0.433 22 T N -1.600 112.898 114.554 -0.093 0.000 2.770 22 T HA -0.221 4.130 4.350 0.002 0.000 0.263 22 T C 1.694 176.290 174.700 -0.174 0.000 1.039 22 T CA 1.117 63.145 62.100 -0.119 0.000 1.142 22 T CB -0.376 68.430 68.868 -0.102 0.000 0.868 22 T HN 0.256 nan 8.240 nan 0.000 0.435 23 Y N 2.104 122.136 120.300 -0.447 0.000 2.165 23 Y HA -0.103 4.448 4.550 0.002 0.000 0.286 23 Y C 2.476 178.267 175.900 -0.181 0.000 1.155 23 Y CA 1.283 59.152 58.100 -0.384 0.000 1.164 23 Y CB -0.842 37.286 38.460 -0.553 0.000 0.978 23 Y HN 0.199 nan 8.280 nan 0.000 0.513 24 G N -0.732 107.967 108.800 -0.169 0.000 2.422 24 G HA2 -0.190 3.772 3.960 0.002 0.000 0.218 24 G HA3 -0.190 3.772 3.960 0.002 0.000 0.218 24 G C 1.764 176.554 174.900 -0.182 0.000 1.140 24 G CA 0.800 45.801 45.100 -0.165 0.000 0.775 24 G HN 0.590 nan 8.290 nan 0.000 0.545 25 A N 0.272 123.000 122.820 -0.154 0.000 1.930 25 A HA 0.213 4.535 4.320 0.002 0.000 0.215 25 A C 2.276 179.770 177.584 -0.150 0.000 1.176 25 A CA 1.398 53.362 52.037 -0.122 0.000 0.632 25 A CB -0.335 18.614 19.000 -0.086 0.000 0.819 25 A HN 0.402 nan 8.150 nan 0.000 0.445 26 L N 0.238 121.340 121.223 -0.201 0.000 1.976 26 L HA -0.130 4.211 4.340 0.002 0.000 0.209 26 L C 2.356 179.085 176.870 -0.236 0.000 1.071 26 L CA 2.216 56.935 54.840 -0.202 0.000 0.746 26 L CB -0.763 41.168 42.059 -0.214 0.000 0.890 26 L HN 0.148 nan 8.230 nan 0.000 0.432 27 V N -0.370 119.312 119.914 -0.387 0.000 2.282 27 V HA -0.372 3.749 4.120 0.002 0.000 0.249 27 V C 2.506 178.486 176.094 -0.190 0.000 1.057 27 V CA 2.418 64.531 62.300 -0.313 0.000 1.032 27 V CB -1.338 30.257 31.823 -0.380 0.000 0.645 27 V HN 0.607 nan 8.190 nan 0.000 0.447 28 T N -1.045 113.405 114.554 -0.173 0.000 2.746 28 T HA -0.270 4.081 4.350 0.002 0.000 0.267 28 T C 1.949 176.588 174.700 -0.101 0.000 1.039 28 T CA 1.870 63.895 62.100 -0.126 0.000 1.142 28 T CB -0.233 68.577 68.868 -0.097 0.000 0.866 28 T HN 0.435 nan 8.240 nan 0.000 0.444 29 Q N 0.848 120.586 119.800 -0.103 0.000 2.046 29 Q HA 0.061 4.402 4.340 0.002 0.000 0.200 29 Q C 2.124 178.064 176.000 -0.100 0.000 0.975 29 Q CA 1.367 57.114 55.803 -0.093 0.000 0.836 29 Q CB -0.660 28.024 28.738 -0.090 0.000 0.896 29 Q HN 0.508 nan 8.270 nan 0.000 0.428 30 L N -0.728 120.447 121.223 -0.080 0.000 2.127 30 L HA -0.261 4.081 4.340 0.002 0.000 0.211 30 L C 2.469 179.355 176.870 0.026 0.000 1.089 30 L CA 1.002 55.834 54.840 -0.014 0.000 0.757 30 L CB -0.531 41.587 42.059 0.100 0.000 0.899 30 L HN 0.363 nan 8.230 nan 0.000 0.434 31 C N -0.404 118.884 119.300 -0.020 0.000 2.440 31 C HA -0.100 4.361 4.460 0.002 0.000 0.278 31 C C 2.817 177.822 174.990 0.025 0.000 1.295 31 C CA 0.388 59.408 59.018 0.004 0.000 1.738 31 C CB -0.585 27.084 27.740 -0.117 0.000 1.987 31 C HN 0.412 nan 8.230 nan 0.000 0.492 32 K N 0.854 121.238 120.400 -0.026 0.000 2.026 32 K HA -0.135 4.186 4.320 0.002 0.000 0.208 32 K C 1.480 178.034 176.600 -0.075 0.000 1.048 32 K CA 1.474 57.739 56.287 -0.035 0.000 0.929 32 K CB -0.356 32.113 32.500 -0.051 0.000 0.713 32 K HN 0.536 nan 8.250 nan 0.000 0.439 33 D N -0.202 120.097 120.400 -0.169 0.000 2.123 33 D HA -0.120 4.521 4.640 0.002 0.000 0.200 33 D C 1.975 178.088 176.300 -0.311 0.000 0.976 33 D CA 1.336 55.148 54.000 -0.313 0.000 0.831 33 D CB -0.205 40.259 40.800 -0.560 0.000 0.974 33 D HN 0.207 nan 8.370 nan 0.000 0.469 34 Y N 0.830 121.126 120.300 -0.007 0.000 2.347 34 Y HA -0.017 4.534 4.550 0.002 0.000 0.294 34 Y C 1.213 177.117 175.900 0.006 0.000 1.117 34 Y CA 0.832 58.931 58.100 -0.002 0.000 1.184 34 Y CB -0.281 38.175 38.460 -0.007 0.000 1.047 34 Y HN 0.097 nan 8.280 nan 0.000 0.546 35 E N 0.114 120.405 120.200 0.152 0.000 3.065 35 E HA -0.317 4.034 4.350 0.002 0.000 0.277 35 E C -0.576 176.082 176.600 0.097 0.000 1.008 35 E CA 0.838 57.302 56.400 0.106 0.000 0.864 35 E CB -1.933 27.805 29.700 0.064 0.000 1.439 35 E HN 0.419 nan 8.360 nan 0.000 0.445 36 N N 0.150 118.920 118.700 0.117 0.000 2.519 36 N HA 0.091 4.833 4.740 0.002 0.000 0.291 36 N C -0.443 175.098 175.510 0.051 0.000 1.107 36 N CA -0.334 52.753 53.050 0.061 0.000 0.904 36 N CB 1.766 40.272 38.487 0.030 0.000 1.500 36 N HN 0.009 nan 8.380 nan 0.000 0.510 37 D N 1.325 121.752 120.400 0.045 0.000 2.218 37 D HA -0.105 4.536 4.640 0.002 0.000 0.204 37 D C 1.153 177.432 176.300 -0.035 0.000 0.976 37 D CA 1.181 55.195 54.000 0.023 0.000 0.853 37 D CB 0.554 41.369 40.800 0.025 0.000 0.939 37 D HN 0.599 nan 8.370 nan 0.000 0.481 38 E N 0.777 120.950 120.200 -0.045 0.000 2.107 38 E HA -0.109 4.242 4.350 0.002 0.000 0.191 38 E C 1.471 178.003 176.600 -0.113 0.000 0.982 38 E CA 0.632 56.991 56.400 -0.067 0.000 0.809 38 E CB -0.111 29.556 29.700 -0.055 0.000 0.756 38 E HN 0.355 nan 8.360 nan 0.000 0.459 39 D N 0.647 120.954 120.400 -0.154 0.000 2.144 39 D HA -0.103 4.538 4.640 0.002 0.000 0.199 39 D C 2.157 178.207 176.300 -0.416 0.000 0.984 39 D CA 0.634 54.433 54.000 -0.336 0.000 0.834 39 D CB -0.181 40.360 40.800 -0.431 0.000 0.955 39 D HN 0.010 nan 8.370 nan 0.000 0.465 40 V N 1.811 121.608 119.914 -0.194 0.000 2.295 40 V HA -0.246 3.875 4.120 0.002 0.000 0.246 40 V C 2.076 178.126 176.094 -0.074 0.000 1.049 40 V CA 1.504 63.763 62.300 -0.068 0.000 1.024 40 V CB -0.554 31.283 31.823 0.022 0.000 0.648 40 V HN 0.128 nan 8.190 nan 0.000 0.447 41 N N 0.468 119.123 118.700 -0.075 0.000 2.094 41 N HA -0.197 4.544 4.740 0.002 0.000 0.191 41 N C 1.808 177.296 175.510 -0.037 0.000 1.023 41 N CA 1.592 54.615 53.050 -0.045 0.000 0.857 41 N CB -0.333 38.125 38.487 -0.049 0.000 1.013 41 N HN 0.544 nan 8.380 nan 0.000 0.426 42 K N 0.253 120.601 120.400 -0.087 0.000 2.062 42 K HA -0.112 4.210 4.320 0.002 0.000 0.205 42 K C 2.049 178.608 176.600 -0.068 0.000 1.051 42 K CA 0.821 57.057 56.287 -0.084 0.000 0.941 42 K CB -0.068 32.356 32.500 -0.127 0.000 0.719 42 K HN 0.043 nan 8.250 nan 0.000 0.440 43 Q N 1.449 121.186 119.800 -0.106 0.000 2.084 43 Q HA -0.081 4.260 4.340 0.002 0.000 0.202 43 Q C 1.844 177.869 176.000 0.041 0.000 0.978 43 Q CA 1.450 57.233 55.803 -0.034 0.000 0.844 43 Q CB -0.214 28.522 28.738 -0.004 0.000 0.898 43 Q HN 0.265 nan 8.270 nan 0.000 0.426 44 L N 0.126 121.379 121.223 0.051 0.000 2.017 44 L HA -0.180 4.162 4.340 0.002 0.000 0.208 44 L C 2.199 179.142 176.870 0.122 0.000 1.073 44 L CA 1.568 56.476 54.840 0.113 0.000 0.745 44 L CB -0.621 41.517 42.059 0.131 0.000 0.894 44 L HN 0.298 nan 8.230 nan 0.000 0.432 45 D N 0.350 120.803 120.400 0.089 0.000 2.104 45 D HA -0.248 4.393 4.640 0.002 0.000 0.194 45 D C 2.184 178.547 176.300 0.105 0.000 0.994 45 D CA 1.418 55.473 54.000 0.091 0.000 0.830 45 D CB 0.053 40.882 40.800 0.049 0.000 0.959 45 D HN 0.060 nan 8.370 nan 0.000 0.452 46 K N -0.582 119.858 120.400 0.066 0.000 2.063 46 K HA -0.152 4.169 4.320 0.002 0.000 0.208 46 K C 2.291 178.977 176.600 0.143 0.000 1.048 46 K CA 1.178 57.511 56.287 0.077 0.000 0.928 46 K CB -0.120 32.396 32.500 0.026 0.000 0.713 46 K HN 0.214 nan 8.250 nan 0.000 0.442 47 M N -0.392 119.282 119.600 0.124 0.000 2.132 47 M HA -0.092 4.390 4.480 0.002 0.000 0.263 47 M C 2.260 178.640 176.300 0.133 0.000 1.065 47 M CA 1.715 57.091 55.300 0.127 0.000 1.122 47 M CB -0.408 32.266 32.600 0.124 0.000 1.365 47 M HN 0.362 nan 8.290 nan 0.000 0.411 48 G N -0.021 108.863 108.800 0.142 0.000 2.421 48 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 48 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 48 G C 1.338 176.294 174.900 0.093 0.000 1.171 48 G CA 0.602 45.766 45.100 0.107 0.000 0.775 48 G HN 0.385 nan 8.290 nan 0.000 0.543 49 F N 2.402 122.358 119.950 0.009 0.000 2.043 49 F HA -0.224 4.304 4.527 0.002 0.000 0.297 49 F C 2.544 178.343 175.800 -0.002 0.000 1.118 49 F CA 2.184 60.183 58.000 -0.001 0.000 1.202 49 F CB -0.285 38.716 39.000 0.001 0.000 0.965 49 F HN 0.074 nan 8.300 nan 0.000 0.482 50 N N 0.820 119.627 118.700 0.179 0.000 2.094 50 N HA -0.226 4.515 4.740 0.002 0.000 0.191 50 N C 1.994 177.473 175.510 -0.051 0.000 1.023 50 N CA 2.031 55.120 53.050 0.064 0.000 0.857 50 N CB -0.615 37.942 38.487 0.117 0.000 1.013 50 N HN 0.409 nan 8.380 nan 0.000 0.426 51 I N 0.292 120.841 120.570 -0.035 0.000 2.252 51 I HA -0.147 4.024 4.170 0.002 0.000 0.245 51 I C 2.370 178.397 176.117 -0.151 0.000 1.102 51 I CA 1.249 62.508 61.300 -0.069 0.000 1.385 51 I CB -0.518 37.463 38.000 -0.032 0.000 1.064 51 I HN 0.156 nan 8.210 nan 0.000 0.414 52 G N 0.197 108.879 108.800 -0.197 0.000 2.418 52 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 52 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 52 G C 1.728 176.477 174.900 -0.251 0.000 1.158 52 G CA 0.771 45.727 45.100 -0.241 0.000 0.771 52 G HN 0.229 nan 8.290 nan 0.000 0.545 53 V N 0.805 120.511 119.914 -0.346 0.000 2.370 53 V HA -0.266 3.856 4.120 0.002 0.000 0.252 53 V C 2.956 178.961 176.094 -0.148 0.000 1.068 53 V CA 2.307 64.433 62.300 -0.291 0.000 1.061 53 V CB -0.400 31.215 31.823 -0.347 0.000 0.656 53 V HN 0.399 nan 8.190 nan 0.000 0.455 54 R N -1.124 119.302 120.500 -0.124 0.000 2.127 54 R HA 0.046 4.387 4.340 0.002 0.000 0.217 54 R C 2.121 178.384 176.300 -0.063 0.000 1.074 54 R CA 0.769 56.826 56.100 -0.071 0.000 0.991 54 R CB -0.314 29.953 30.300 -0.056 0.000 0.895 54 R HN 0.383 nan 8.270 nan 0.000 0.450 55 L N 1.096 122.250 121.223 -0.115 0.000 2.156 55 L HA -0.042 4.299 4.340 0.002 0.000 0.208 55 L C 2.033 178.893 176.870 -0.018 0.000 1.095 55 L CA 1.193 55.944 54.840 -0.148 0.000 0.770 55 L CB -0.275 41.580 42.059 -0.341 0.000 0.914 55 L HN 0.022 nan 8.230 nan 0.000 0.439 56 I N -0.185 120.378 120.570 -0.012 0.000 2.335 56 I HA -0.282 3.889 4.170 0.002 0.000 0.251 56 I C 2.385 178.593 176.117 0.152 0.000 1.129 56 I CA 1.471 62.837 61.300 0.110 0.000 1.402 56 I CB -0.266 37.764 38.000 0.048 0.000 1.069 56 I HN 0.438 nan 8.210 nan 0.000 0.424 57 E N -0.065 120.178 120.200 0.072 0.000 2.051 57 E HA -0.300 4.051 4.350 0.002 0.000 0.192 57 E C 1.873 178.519 176.600 0.076 0.000 0.991 57 E CA 1.670 58.104 56.400 0.058 0.000 0.799 57 E CB -0.152 29.563 29.700 0.025 0.000 0.748 57 E HN 0.648 nan 8.360 nan 0.000 0.449 58 D N -0.689 119.772 120.400 0.101 0.000 2.084 58 D HA -0.213 4.428 4.640 0.002 0.000 0.194 58 D C 1.786 178.201 176.300 0.192 0.000 0.990 58 D CA 1.200 55.281 54.000 0.135 0.000 0.826 58 D CB -0.212 40.685 40.800 0.162 0.000 0.971 58 D HN 0.169 nan 8.370 nan 0.000 0.453 59 F N 0.813 120.859 119.950 0.161 0.000 2.120 59 F HA -0.124 4.404 4.527 0.002 0.000 0.300 59 F C 1.811 177.650 175.800 0.066 0.000 1.095 59 F CA 1.389 59.488 58.000 0.166 0.000 1.249 59 F CB -0.369 38.760 39.000 0.215 0.000 0.995 59 F HN 0.047 nan 8.300 nan 0.000 0.480 60 L N -0.457 120.699 121.223 -0.113 0.000 2.156 60 L HA -0.087 4.254 4.340 0.002 0.000 0.208 60 L C 2.685 179.451 176.870 -0.174 0.000 1.095 60 L CA 0.949 55.667 54.840 -0.203 0.000 0.770 60 L CB -0.993 41.056 42.059 -0.016 0.000 0.914 60 L HN 0.237 nan 8.230 nan 0.000 0.439 61 A N -0.074 122.688 122.820 -0.096 0.000 1.970 61 A HA -0.100 4.221 4.320 0.002 0.000 0.216 61 A C 2.379 179.902 177.584 -0.102 0.000 1.170 61 A CA 0.980 52.973 52.037 -0.073 0.000 0.645 61 A CB -0.214 18.770 19.000 -0.027 0.000 0.816 61 A HN 0.285 nan 8.150 nan 0.000 0.447 62 R N -0.110 120.312 120.500 -0.130 0.000 2.075 62 R HA 0.116 4.457 4.340 0.002 0.000 0.220 62 R C 0.689 176.871 176.300 -0.198 0.000 1.118 62 R CA 0.681 56.703 56.100 -0.130 0.000 0.986 62 R CB -0.205 30.039 30.300 -0.092 0.000 0.884 62 R HN 0.390 nan 8.270 nan 0.000 0.439 63 S N 1.252 116.735 115.700 -0.361 0.000 2.596 63 S HA 0.091 4.562 4.470 0.002 0.000 0.260 63 S C 0.352 174.792 174.600 -0.266 0.000 1.336 63 S CA -0.276 57.694 58.200 -0.383 0.000 0.993 63 S CB 0.450 63.208 63.200 -0.737 0.000 0.923 63 S HN 0.253 nan 8.310 nan 0.000 0.567 64 N N 1.152 119.740 118.700 -0.188 0.000 2.699 64 N HA 0.213 4.954 4.740 0.002 0.000 0.317 64 N C -1.212 174.231 175.510 -0.112 0.000 1.661 64 N CA -0.009 52.963 53.050 -0.129 0.000 0.979 64 N CB 0.731 39.169 38.487 -0.082 0.000 1.329 64 N HN 0.168 nan 8.380 nan 0.000 0.497 65 V N 0.585 120.399 119.914 -0.168 0.000 2.488 65 V HA 0.350 4.471 4.120 0.002 0.000 0.277 65 V C 1.267 177.343 176.094 -0.031 0.000 1.046 65 V CA -0.247 61.999 62.300 -0.090 0.000 0.986 65 V CB 1.058 32.815 31.823 -0.109 0.000 0.989 65 V HN 0.340 nan 8.190 nan 0.000 0.475 66 G N 5.470 114.280 108.800 0.016 0.000 2.509 66 G HA2 0.398 4.359 3.960 0.002 0.000 0.269 66 G HA3 0.398 4.359 3.960 0.002 0.000 0.269 66 G C 0.117 175.061 174.900 0.073 0.000 1.416 66 G CA -0.759 44.366 45.100 0.041 0.000 1.052 66 G HN 0.637 nan 8.290 nan 0.000 0.542 70 D N -0.949 119.509 120.400 0.096 0.000 2.665 70 D HA 0.056 4.697 4.640 0.002 0.000 0.287 70 D C -0.395 175.968 176.300 0.105 0.000 1.266 70 D CA -0.579 53.446 54.000 0.041 0.000 0.830 70 D CB 1.343 42.142 40.800 -0.002 0.000 1.356 70 D HN -0.099 nan 8.370 nan 0.000 0.437 71 F N 1.379 121.275 119.950 -0.090 0.000 2.569 71 F HA 0.241 4.770 4.527 0.003 0.000 0.295 71 F C 2.193 178.085 175.800 0.152 0.000 1.115 71 F CA 0.851 58.878 58.000 0.046 0.000 1.450 71 F CB 0.211 39.246 39.000 0.059 0.000 1.107 71 F HN 0.225 nan 8.300 nan 0.000 0.563 72 R N -0.029 120.471 120.500 0.001 0.000 2.115 72 R HA -0.136 4.206 4.340 0.002 0.000 0.230 72 R C 2.117 178.336 176.300 -0.134 0.000 1.111 72 R CA 1.512 57.498 56.100 -0.190 0.000 0.976 72 R CB -0.333 29.683 30.300 -0.473 0.000 0.870 72 R HN 0.331 nan 8.270 nan 0.000 0.445 73 E N -0.246 119.909 120.200 -0.076 0.000 2.072 73 E HA -0.115 4.236 4.350 0.002 0.000 0.190 73 E C 1.411 177.997 176.600 -0.024 0.000 0.982 73 E CA 1.347 57.726 56.400 -0.035 0.000 0.803 73 E CB 0.223 29.934 29.700 0.017 0.000 0.755 73 E HN 0.175 nan 8.360 nan 0.000 0.453 74 T N 0.609 115.156 114.554 -0.012 0.000 2.684 74 T HA -0.199 4.152 4.350 0.002 0.000 0.267 74 T C 1.867 176.487 174.700 -0.134 0.000 1.036 74 T CA 1.397 63.496 62.100 -0.002 0.000 1.148 74 T CB -0.381 68.553 68.868 0.109 0.000 0.863 74 T HN 0.325 nan 8.240 nan 0.000 0.436 75 A N 1.797 124.380 122.820 -0.396 0.000 1.908 75 A HA -0.195 4.126 4.320 0.002 0.000 0.218 75 A C 2.123 179.504 177.584 -0.338 0.000 1.181 75 A CA 1.996 53.597 52.037 -0.726 0.000 0.627 75 A CB -0.724 17.400 19.000 -1.461 0.000 0.818 75 A HN 0.364 nan 8.150 nan 0.000 0.445 76 D N -0.473 119.813 120.400 -0.190 0.000 2.097 76 D HA -0.089 4.552 4.640 0.002 0.000 0.195 76 D C 2.104 178.392 176.300 -0.020 0.000 0.989 76 D CA 1.390 55.337 54.000 -0.088 0.000 0.827 76 D CB -0.436 40.331 40.800 -0.055 0.000 0.966 76 D HN 0.196 nan 8.370 nan 0.000 0.456 77 V N 1.070 120.995 119.914 0.018 0.000 2.255 77 V HA -0.237 3.885 4.120 0.002 0.000 0.247 77 V C 2.518 178.663 176.094 0.085 0.000 1.051 77 V CA 1.239 63.602 62.300 0.105 0.000 1.018 77 V CB -0.424 31.501 31.823 0.169 0.000 0.641 77 V HN 0.191 nan 8.190 nan 0.000 0.445 78 I N 0.345 120.940 120.570 0.041 0.000 2.163 78 I HA -0.283 3.889 4.170 0.002 0.000 0.243 78 I C 2.602 178.828 176.117 0.182 0.000 1.085 78 I CA 1.829 63.180 61.300 0.086 0.000 1.347 78 I CB -0.544 37.542 38.000 0.143 0.000 1.044 78 I HN 0.305 nan 8.210 nan 0.000 0.408 79 A N 0.310 123.160 122.820 0.051 0.000 1.898 79 A HA -0.117 4.205 4.320 0.002 0.000 0.214 79 A C 2.289 179.891 177.584 0.029 0.000 1.183 79 A CA 1.288 53.308 52.037 -0.030 0.000 0.622 79 A CB -0.218 18.707 19.000 -0.124 0.000 0.824 79 A HN 0.310 nan 8.150 nan 0.000 0.444 80 K N -0.831 119.591 120.400 0.036 0.000 2.202 80 K HA 0.137 4.458 4.320 0.002 0.000 0.201 80 K C 1.688 178.334 176.600 0.078 0.000 1.051 80 K CA 1.041 57.353 56.287 0.041 0.000 0.977 80 K CB 0.137 32.648 32.500 0.018 0.000 0.792 80 K HN 0.301 nan 8.250 nan 0.000 0.469 81 V N 0.704 120.690 119.914 0.120 0.000 2.521 81 V HA 0.035 4.156 4.120 0.002 0.000 0.239 81 V C 2.166 178.378 176.094 0.198 0.000 1.053 81 V CA 1.515 63.921 62.300 0.177 0.000 1.073 81 V CB -0.275 31.720 31.823 0.287 0.000 0.746 81 V HN 0.217 nan 8.190 nan 0.000 0.476 82 A N -0.145 122.749 122.820 0.122 0.000 1.840 82 A HA -0.107 4.214 4.320 0.002 0.000 0.214 82 A C 2.049 179.640 177.584 0.013 0.000 1.198 82 A CA 1.583 53.553 52.037 -0.111 0.000 0.608 82 A CB -0.847 17.827 19.000 -0.543 0.000 0.839 82 A HN 0.393 nan 8.150 nan 0.000 0.443 83 F N 0.510 120.441 119.950 -0.031 0.000 2.154 83 F HA -0.223 4.305 4.527 0.002 0.000 0.301 83 F C 2.335 178.131 175.800 -0.007 0.000 1.087 83 F CA 2.105 60.103 58.000 -0.002 0.000 1.274 83 F CB -0.084 38.909 39.000 -0.012 0.000 1.009 83 F HN 0.230 nan 8.300 nan 0.000 0.485 84 K N 0.569 121.063 120.400 0.156 0.000 2.025 84 K HA -0.188 4.133 4.320 0.002 0.000 0.207 84 K C 2.087 178.678 176.600 -0.016 0.000 1.049 84 K CA 1.614 57.943 56.287 0.071 0.000 0.933 84 K CB -0.625 31.910 32.500 0.057 0.000 0.714 84 K HN 0.296 nan 8.250 nan 0.000 0.438 85 M N -0.866 118.681 119.600 -0.089 0.000 2.067 85 M HA -0.186 4.295 4.480 0.002 0.000 0.260 85 M C 1.296 177.373 176.300 -0.372 0.000 1.069 85 M CA 1.827 56.957 55.300 -0.283 0.000 1.117 85 M CB -0.106 32.217 32.600 -0.462 0.000 1.334 85 M HN 0.213 nan 8.290 nan 0.000 0.407 86 Y N -0.659 119.593 120.300 -0.081 0.000 2.436 86 Y HA 0.152 4.703 4.550 0.002 0.000 0.288 86 Y C 1.683 177.468 175.900 -0.191 0.000 1.112 86 Y CA 0.780 58.779 58.100 -0.170 0.000 1.220 86 Y CB 0.130 38.427 38.460 -0.272 0.000 1.073 86 Y HN 0.176 nan 8.280 nan 0.000 0.552 87 L N -1.744 119.473 121.223 -0.010 0.000 2.766 87 L HA 0.354 4.695 4.340 0.002 0.000 0.242 87 L C 1.336 178.234 176.870 0.046 0.000 1.136 87 L CA 0.468 55.309 54.840 0.002 0.000 0.933 87 L CB 0.350 42.424 42.059 0.025 0.000 1.241 87 L HN 0.289 nan 8.230 nan 0.000 0.522 88 G N 1.988 110.810 108.800 0.038 0.000 2.160 88 G HA2 -0.280 3.681 3.960 0.002 0.000 0.251 88 G HA3 -0.280 3.681 3.960 0.002 0.000 0.251 88 G C 0.187 175.124 174.900 0.061 0.000 1.008 88 G CA 0.836 45.958 45.100 0.037 0.000 0.724 88 G HN 0.472 nan 8.290 nan 0.000 0.514 89 I N -4.422 116.211 120.570 0.106 0.000 3.239 89 I HA 0.931 5.103 4.170 0.002 0.000 0.314 89 I C -0.399 175.782 176.117 0.107 0.000 1.126 89 I CA -1.186 60.175 61.300 0.102 0.000 0.973 89 I CB 2.347 40.419 38.000 0.120 0.000 1.252 89 I HN -0.064 nan 8.210 nan 0.000 0.463 90 T N 2.550 117.125 114.554 0.035 0.000 3.160 90 T HA 0.388 4.739 4.350 0.002 0.000 0.344 90 T C -2.583 172.063 174.700 -0.090 0.000 0.981 90 T CA -0.633 61.459 62.100 -0.013 0.000 1.170 90 T CB 0.764 69.633 68.868 0.001 0.000 1.016 90 T HN 0.532 nan 8.240 nan 0.000 0.492 91 P HA 0.233 nan 4.420 nan 0.000 0.270 91 P C 0.007 177.211 177.300 -0.160 0.000 1.223 91 P CA -0.311 62.647 63.100 -0.236 0.000 0.785 91 P CB 0.598 32.023 31.700 -0.459 0.000 0.923 92 S N 0.857 116.487 115.700 -0.116 0.000 2.632 92 S HA 0.512 4.984 4.470 0.002 0.000 0.271 92 S C 0.246 174.791 174.600 -0.092 0.000 1.260 92 S CA -0.830 57.322 58.200 -0.081 0.000 1.010 92 S CB 0.416 63.586 63.200 -0.050 0.000 0.965 92 S HN 0.307 nan 8.310 nan 0.000 0.534 93 I N 2.460 122.985 120.570 -0.074 0.000 2.312 93 I HA 0.386 4.557 4.170 0.002 0.000 0.290 93 I C 0.591 176.665 176.117 -0.071 0.000 1.008 93 I CA -0.218 61.022 61.300 -0.101 0.000 1.226 93 I CB 1.378 39.292 38.000 -0.142 0.000 1.371 93 I HN 0.928 nan 8.210 nan 0.000 0.468 94 T N 1.114 115.595 114.554 -0.122 0.000 2.888 94 T HA 0.424 4.775 4.350 0.002 0.000 0.288 94 T C 0.377 174.973 174.700 -0.173 0.000 1.063 94 T CA -0.768 61.281 62.100 -0.084 0.000 1.010 94 T CB 1.613 70.454 68.868 -0.045 0.000 1.214 94 T HN 0.557 nan 8.240 nan 0.000 0.533 95 N N -0.128 118.540 118.700 -0.052 0.000 2.754 95 N HA -0.130 4.611 4.740 0.002 0.000 0.248 95 N C -1.084 174.406 175.510 -0.033 0.000 1.093 95 N CA 0.347 53.379 53.050 -0.029 0.000 0.699 95 N CB -1.228 37.224 38.487 -0.058 0.000 1.016 95 N HN 0.760 nan 8.380 nan 0.000 0.552 96 W N 1.650 123.009 121.300 0.099 0.000 2.343 96 W HA -0.012 4.649 4.660 0.002 0.000 0.337 96 W C 1.390 177.967 176.519 0.097 0.000 1.320 96 W CA 0.084 57.500 57.345 0.118 0.000 1.290 96 W CB 0.320 29.826 29.460 0.077 0.000 1.206 96 W HN 0.140 nan 8.180 nan 0.000 0.565 97 S N 3.650 119.596 115.700 0.410 0.000 2.580 97 S HA 0.225 4.696 4.470 0.002 0.000 0.274 97 S C -1.582 173.172 174.600 0.257 0.000 1.329 97 S CA -1.193 57.167 58.200 0.267 0.000 1.036 97 S CB 1.412 64.745 63.200 0.222 0.000 0.919 97 S HN 0.303 nan 8.310 nan 0.000 0.515 98 P HA -0.096 nan 4.420 nan 0.000 0.216 98 P C 1.571 178.931 177.300 0.101 0.000 1.153 98 P CA 1.884 65.052 63.100 0.113 0.000 0.858 98 P CB -0.239 31.508 31.700 0.078 0.000 0.789 99 A N -0.824 122.065 122.820 0.115 0.000 2.019 99 A HA 0.155 4.476 4.320 0.002 0.000 0.219 99 A C 1.831 179.485 177.584 0.117 0.000 1.164 99 A CA 1.629 53.725 52.037 0.099 0.000 0.644 99 A CB -1.529 17.532 19.000 0.101 0.000 0.805 99 A HN 0.299 nan 8.150 nan 0.000 0.449 100 G N -0.321 108.608 108.800 0.214 0.000 2.132 100 G HA2 -0.260 3.701 3.960 0.002 0.000 0.228 100 G HA3 -0.260 3.701 3.960 0.002 0.000 0.228 100 G C 0.245 175.426 174.900 0.467 0.000 1.000 100 G CA 1.017 46.284 45.100 0.279 0.000 0.693 100 G HN 0.862 nan 8.290 nan 0.000 0.515 101 D N -0.346 120.297 120.400 0.405 0.000 2.407 101 D HA 0.147 4.788 4.640 0.002 0.000 0.208 101 D C 0.596 177.128 176.300 0.385 0.000 1.083 101 D CA 0.638 54.820 54.000 0.304 0.000 0.844 101 D CB 0.214 41.115 40.800 0.168 0.000 0.967 101 D HN 0.617 nan 8.370 nan 0.000 0.506 102 E N 0.045 120.527 120.200 0.471 0.000 2.317 102 E HA 0.544 4.895 4.350 0.002 0.000 0.270 102 E C -0.911 175.796 176.600 0.177 0.000 0.885 102 E CA -1.070 55.514 56.400 0.306 0.000 0.760 102 E CB 2.316 32.085 29.700 0.116 0.000 1.227 102 E HN 0.181 nan 8.360 nan 0.000 0.434 103 F N -1.716 118.087 119.950 -0.245 0.000 2.668 103 F HA 0.661 5.189 4.527 0.001 0.000 0.309 103 F C -1.165 174.365 175.800 -0.449 0.000 1.117 103 F CA -0.889 56.662 58.000 -0.748 0.000 0.951 103 F CB 1.572 39.542 39.000 -1.716 0.000 1.323 103 F HN 0.201 nan 8.300 nan 0.000 0.451 104 S N 1.879 117.426 115.700 -0.255 0.000 2.509 104 S HA 0.712 5.184 4.470 0.002 0.000 0.297 104 S C -0.784 173.777 174.600 -0.065 0.000 1.118 104 S CA -0.713 57.360 58.200 -0.212 0.000 1.074 104 S CB 1.318 64.427 63.200 -0.152 0.000 1.038 104 S HN 0.601 nan 8.310 nan 0.000 0.498 105 L N 4.111 125.254 121.223 -0.133 0.000 2.272 105 L HA 0.485 4.826 4.340 0.002 0.000 0.289 105 L C -0.652 176.125 176.870 -0.154 0.000 1.032 105 L CA -0.549 54.205 54.840 -0.143 0.000 0.810 105 L CB 0.669 42.584 42.059 -0.239 0.000 1.205 105 L HN 0.403 nan 8.230 nan 0.000 0.422 106 I N 5.166 125.659 120.570 -0.129 0.000 2.359 106 I HA 0.478 4.649 4.170 0.002 0.000 0.294 106 I C -0.112 175.948 176.117 -0.096 0.000 0.987 106 I CA -0.403 60.845 61.300 -0.088 0.000 1.225 106 I CB 1.495 39.460 38.000 -0.058 0.000 1.366 106 I HN 0.474 nan 8.210 nan 0.000 0.466 107 L N 4.976 126.167 121.223 -0.053 0.000 2.401 107 L HA 0.439 4.780 4.340 0.002 0.000 0.266 107 L C 1.177 178.046 176.870 -0.002 0.000 0.991 107 L CA -0.651 54.170 54.840 -0.033 0.000 0.818 107 L CB 2.218 44.273 42.059 -0.005 0.000 1.321 107 L HN 0.387 nan 8.230 nan 0.000 0.413 108 E N 1.317 121.515 120.200 -0.003 0.000 2.204 108 E HA -0.075 4.276 4.350 0.002 0.000 0.194 108 E C -0.231 176.369 176.600 -0.001 0.000 0.989 108 E CA 0.859 57.258 56.400 -0.002 0.000 0.824 108 E CB -0.201 29.497 29.700 -0.004 0.000 0.756 108 E HN 0.753 nan 8.360 nan 0.000 0.477 109 N N -0.350 118.353 118.700 0.006 0.000 2.774 109 N HA 0.073 4.814 4.740 0.002 0.000 0.264 109 N C -0.749 174.773 175.510 0.020 0.000 1.415 109 N CA -0.799 52.245 53.050 -0.009 0.000 0.815 109 N CB 0.333 38.800 38.487 -0.034 0.000 1.514 109 N HN -0.300 nan 8.380 nan 0.000 0.523 110 N N 0.691 119.387 118.700 -0.007 0.000 2.420 110 N HA 0.173 4.915 4.740 0.002 0.000 0.262 110 N C -1.596 173.942 175.510 0.047 0.000 1.144 110 N CA -1.471 51.594 53.050 0.026 0.000 0.952 110 N CB 0.727 39.191 38.487 -0.037 0.000 1.081 110 N HN 0.482 nan 8.380 nan 0.000 0.480 111 P HA -0.052 nan 4.420 nan 0.000 0.221 111 P C 0.983 178.344 177.300 0.102 0.000 1.150 111 P CA 0.956 64.132 63.100 0.126 0.000 0.800 111 P CB 0.478 32.309 31.700 0.218 0.000 0.787 112 L N -1.308 119.962 121.223 0.078 0.000 2.640 112 L HA 0.229 4.570 4.340 0.002 0.000 0.230 112 L C 0.274 177.201 176.870 0.096 0.000 1.123 112 L CA 0.012 54.882 54.840 0.049 0.000 0.900 112 L CB 0.408 42.345 42.059 -0.203 0.000 1.146 112 L HN -0.274 nan 8.230 nan 0.000 0.484 113 V N -1.056 118.893 119.914 0.058 0.000 2.817 113 V HA 0.208 4.329 4.120 0.002 0.000 0.303 113 V C -0.433 175.599 176.094 -0.104 0.000 1.151 113 V CA -0.614 61.699 62.300 0.021 0.000 0.929 113 V CB 2.382 34.217 31.823 0.020 0.000 1.030 113 V HN -0.068 nan 8.190 nan 0.000 0.427 114 D N 2.231 122.535 120.400 -0.160 0.000 2.197 114 D HA 0.181 4.822 4.640 0.002 0.000 0.212 114 D C 0.082 175.907 176.300 -0.792 0.000 0.963 114 D CA 1.565 55.282 54.000 -0.470 0.000 0.864 114 D CB 0.319 40.861 40.800 -0.429 0.000 1.009 114 D HN 0.397 nan 8.370 nan 0.000 0.479 115 F N -0.465 119.433 119.950 -0.088 0.000 2.611 115 F HA 0.565 5.093 4.527 0.002 0.000 0.324 115 F C -0.138 175.550 175.800 -0.186 0.000 1.061 115 F CA -1.120 56.814 58.000 -0.111 0.000 0.954 115 F CB 2.041 41.002 39.000 -0.066 0.000 1.301 115 F HN -0.430 nan 8.300 nan 0.000 0.482 116 V N 0.852 120.801 119.914 0.059 0.000 2.733 116 V HA 0.280 4.402 4.120 0.002 0.000 0.306 116 V C -0.827 175.287 176.094 0.033 0.000 1.084 116 V CA -0.831 61.424 62.300 -0.076 0.000 0.905 116 V CB 2.058 33.755 31.823 -0.209 0.000 1.010 116 V HN 0.763 nan 8.190 nan 0.000 0.424 117 E N 3.148 123.377 120.200 0.049 0.000 2.331 117 E HA 0.502 4.853 4.350 0.002 0.000 0.272 117 E C -1.465 175.175 176.600 0.067 0.000 1.036 117 E CA -0.570 55.865 56.400 0.058 0.000 0.864 117 E CB 1.187 30.930 29.700 0.071 0.000 1.035 117 E HN 0.337 nan 8.360 nan 0.000 0.408 118 L N 4.949 126.199 121.223 0.045 0.000 2.342 118 L HA 0.459 4.800 4.340 0.002 0.000 0.271 118 L C -1.863 175.025 176.870 0.029 0.000 1.008 118 L CA -1.965 52.899 54.840 0.040 0.000 0.818 118 L CB 0.695 42.772 42.059 0.030 0.000 1.296 118 L HN 0.604 nan 8.230 nan 0.000 0.427 119 P HA 0.107 nan 4.420 nan 0.000 0.272 119 P C -0.928 176.396 177.300 0.041 0.000 1.240 119 P CA -0.465 62.651 63.100 0.026 0.000 0.791 119 P CB 0.479 32.186 31.700 0.011 0.000 0.978 120 D N 1.001 121.429 120.400 0.047 0.000 2.342 120 D HA 0.015 4.656 4.640 0.002 0.000 0.260 120 D C 0.061 176.363 176.300 0.003 0.000 1.278 120 D CA 0.044 54.087 54.000 0.072 0.000 0.910 120 D CB -0.301 40.550 40.800 0.085 0.000 1.079 120 D HN 0.098 nan 8.370 nan 0.000 0.496 121 N N 3.297 121.961 118.700 -0.060 0.000 2.275 121 N HA 0.033 4.774 4.740 0.002 0.000 0.236 121 N C -0.399 174.711 175.510 -0.668 0.000 1.154 121 N CA -0.129 52.737 53.050 -0.306 0.000 0.866 121 N CB 0.392 38.665 38.487 -0.358 0.000 1.093 121 N HN 0.504 nan 8.380 nan 0.000 0.515 122 H N -0.671 118.424 119.070 0.042 0.000 3.038 122 H HA 0.256 4.814 4.556 0.002 0.000 0.223 122 H C 0.605 175.908 175.328 -0.042 0.000 1.400 122 H CA -0.312 55.738 56.048 0.004 0.000 1.153 122 H CB 0.377 30.161 29.762 0.036 0.000 2.234 122 H HN -0.031 nan 8.280 nan 0.000 0.541 123 S N 0.471 116.182 115.700 0.019 0.000 2.359 123 S HA -0.173 4.298 4.470 0.002 0.000 0.223 123 S C 2.066 176.639 174.600 -0.044 0.000 1.039 123 S CA 1.937 60.139 58.200 0.003 0.000 1.042 123 S CB 0.114 63.311 63.200 -0.005 0.000 0.915 123 S HN 0.396 nan 8.310 nan 0.000 0.439 124 S N 0.964 116.635 115.700 -0.048 0.000 2.453 124 S HA 0.100 4.571 4.470 0.002 0.000 0.231 124 S C 0.568 175.089 174.600 -0.133 0.000 1.005 124 S CA -0.014 58.145 58.200 -0.068 0.000 0.949 124 S CB -0.369 62.805 63.200 -0.042 0.000 0.774 124 S HN 0.320 nan 8.310 nan 0.000 0.510 125 L N 2.628 123.739 121.223 -0.187 0.000 2.513 125 L HA 0.187 4.528 4.340 0.002 0.000 0.272 125 L C -0.546 175.978 176.870 -0.577 0.000 1.187 125 L CA 0.560 55.198 54.840 -0.335 0.000 0.895 125 L CB -0.176 41.658 42.059 -0.375 0.000 1.147 125 L HN 0.141 nan 8.230 nan 0.000 0.483 126 I N 6.947 127.294 120.570 -0.373 0.000 2.307 126 I HA 0.079 4.250 4.170 0.002 0.000 0.287 126 I C 0.055 176.007 176.117 -0.275 0.000 1.054 126 I CA -0.272 60.832 61.300 -0.326 0.000 1.218 126 I CB 0.496 38.431 38.000 -0.108 0.000 1.398 126 I HN 0.665 nan 8.210 nan 0.000 0.475 127 Y N 2.612 122.825 120.300 -0.144 0.000 2.145 127 Y HA -0.168 4.383 4.550 0.002 0.000 0.286 127 Y C 2.027 177.980 175.900 0.089 0.000 1.145 127 Y CA 0.964 59.036 58.100 -0.047 0.000 1.148 127 Y CB -0.183 38.243 38.460 -0.057 0.000 0.981 127 Y HN 0.433 nan 8.280 nan 0.000 0.507 128 S N 0.211 115.942 115.700 0.052 0.000 2.526 128 S HA 0.051 4.523 4.470 0.002 0.000 0.247 128 S C 1.044 175.798 174.600 0.258 0.000 1.076 128 S CA -0.245 58.019 58.200 0.107 0.000 1.105 128 S CB -0.409 62.816 63.200 0.042 0.000 0.793 128 S HN 0.335 nan 8.310 nan 0.000 0.458 129 N N 1.970 120.818 118.700 0.246 0.000 2.381 129 N HA 0.002 4.743 4.740 0.002 0.000 0.182 129 N C 1.469 177.132 175.510 0.256 0.000 1.025 129 N CA 0.509 53.743 53.050 0.307 0.000 0.888 129 N CB -0.301 38.289 38.487 0.172 0.000 0.965 129 N HN 0.452 nan 8.380 nan 0.000 0.438 130 L N 0.206 121.579 121.223 0.251 0.000 2.081 130 L HA -0.132 4.209 4.340 0.002 0.000 0.212 130 L C 2.066 179.004 176.870 0.113 0.000 1.080 130 L CA 1.226 56.180 54.840 0.190 0.000 0.754 130 L CB -0.274 41.925 42.059 0.234 0.000 0.893 130 L HN 0.275 nan 8.230 nan 0.000 0.433 131 L N -1.450 119.847 121.223 0.124 0.000 2.131 131 L HA -0.278 4.063 4.340 0.002 0.000 0.210 131 L C 2.387 179.283 176.870 0.042 0.000 1.092 131 L CA 1.409 56.286 54.840 0.062 0.000 0.759 131 L CB -0.233 41.913 42.059 0.145 0.000 0.903 131 L HN 0.492 nan 8.230 nan 0.000 0.435 132 C N -0.675 118.678 119.300 0.089 0.000 2.457 132 C HA -0.040 4.422 4.460 0.002 0.000 0.278 132 C C 2.763 177.790 174.990 0.063 0.000 1.309 132 C CA 0.626 59.662 59.018 0.030 0.000 1.735 132 C CB -1.542 26.229 27.740 0.052 0.000 1.992 132 C HN 0.711 nan 8.230 nan 0.000 0.493 133 G N 0.538 109.398 108.800 0.100 0.000 2.404 133 G HA2 -0.118 3.843 3.960 0.002 0.000 0.215 133 G HA3 -0.118 3.843 3.960 0.002 0.000 0.215 133 G C 1.683 176.639 174.900 0.093 0.000 1.174 133 G CA 1.152 46.340 45.100 0.146 0.000 0.780 133 G HN 0.369 nan 8.290 nan 0.000 0.537 134 V N 0.950 120.875 119.914 0.018 0.000 2.332 134 V HA -0.174 3.947 4.120 0.002 0.000 0.248 134 V C 2.916 178.955 176.094 -0.091 0.000 1.055 134 V CA 1.605 63.859 62.300 -0.077 0.000 1.038 134 V CB -0.423 31.320 31.823 -0.134 0.000 0.651 134 V HN 0.331 nan 8.190 nan 0.000 0.450 135 L N -0.649 120.547 121.223 -0.045 0.000 2.072 135 L HA -0.128 4.213 4.340 0.002 0.000 0.205 135 L C 2.714 179.595 176.870 0.018 0.000 1.079 135 L CA 1.728 56.554 54.840 -0.024 0.000 0.752 135 L CB -0.508 41.554 42.059 0.006 0.000 0.906 135 L HN 0.246 nan 8.230 nan 0.000 0.436 136 R N 0.096 120.633 120.500 0.061 0.000 2.073 136 R HA -0.101 4.240 4.340 0.002 0.000 0.229 136 R C 2.246 178.628 176.300 0.136 0.000 1.120 136 R CA 1.318 57.498 56.100 0.133 0.000 0.967 136 R CB -0.453 29.963 30.300 0.193 0.000 0.862 136 R HN 0.337 nan 8.270 nan 0.000 0.436 137 G N 0.153 108.936 108.800 -0.029 0.000 2.418 137 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 137 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 137 G C 1.520 176.198 174.900 -0.371 0.000 1.158 137 G CA 0.808 45.488 45.100 -0.701 0.000 0.771 137 G HN 0.481 nan 8.290 nan 0.000 0.545 138 A N 0.531 123.229 122.820 -0.203 0.000 1.877 138 A HA 0.097 4.418 4.320 0.002 0.000 0.216 138 A C 2.439 180.003 177.584 -0.032 0.000 1.186 138 A CA 1.325 53.289 52.037 -0.122 0.000 0.620 138 A CB -0.424 18.506 19.000 -0.118 0.000 0.822 138 A HN 0.350 nan 8.150 nan 0.000 0.443 139 L N -1.058 120.176 121.223 0.019 0.000 2.156 139 L HA -0.144 4.197 4.340 0.002 0.000 0.208 139 L C 2.546 179.470 176.870 0.091 0.000 1.095 139 L CA 1.460 56.358 54.840 0.096 0.000 0.770 139 L CB -0.486 41.669 42.059 0.161 0.000 0.914 139 L HN 0.593 nan 8.230 nan 0.000 0.439 140 E N 0.423 120.663 120.200 0.067 0.000 2.097 140 E HA -0.270 4.081 4.350 0.002 0.000 0.196 140 E C 2.162 178.794 176.600 0.052 0.000 1.000 140 E CA 1.492 57.940 56.400 0.080 0.000 0.804 140 E CB 0.096 29.882 29.700 0.143 0.000 0.740 140 E HN 0.272 nan 8.360 nan 0.000 0.454 141 M N 0.264 119.871 119.600 0.012 0.000 2.557 141 M HA -0.036 4.445 4.480 0.002 0.000 0.259 141 M C 1.690 178.017 176.300 0.046 0.000 1.086 141 M CA 0.668 55.977 55.300 0.015 0.000 1.096 141 M CB -0.022 32.567 32.600 -0.019 0.000 1.424 141 M HN 0.193 nan 8.290 nan 0.000 0.488 142 V N -2.343 117.613 119.914 0.070 0.000 3.177 142 V HA 0.251 4.372 4.120 0.002 0.000 0.342 142 V C -0.109 176.046 176.094 0.103 0.000 1.379 142 V CA -0.307 62.047 62.300 0.090 0.000 1.191 142 V CB -0.732 31.161 31.823 0.116 0.000 1.167 142 V HN 0.524 nan 8.190 nan 0.000 0.471 143 Q N -0.272 119.583 119.800 0.091 0.000 2.481 143 Q HA -0.140 4.201 4.340 0.002 0.000 0.283 143 Q C -0.304 175.772 176.000 0.127 0.000 1.292 143 Q CA 1.440 57.296 55.803 0.089 0.000 0.819 143 Q CB -1.907 26.876 28.738 0.075 0.000 1.202 143 Q HN 0.842 nan 8.270 nan 0.000 0.446 144 M N -0.148 119.536 119.600 0.139 0.000 2.197 144 M HA 0.697 5.179 4.480 0.002 0.000 0.301 144 M C -0.287 176.022 176.300 0.015 0.000 0.987 144 M CA -0.717 54.680 55.300 0.162 0.000 0.921 144 M CB 1.936 34.756 32.600 0.366 0.000 1.569 144 M HN 0.199 nan 8.290 nan 0.000 0.431 145 A N 3.522 126.236 122.820 -0.177 0.000 2.362 145 A HA 0.723 5.044 4.320 0.002 0.000 0.276 145 A C -0.412 177.013 177.584 -0.265 0.000 1.153 145 A CA -0.413 51.515 52.037 -0.181 0.000 0.813 145 A CB 0.499 19.372 19.000 -0.211 0.000 1.081 145 A HN 0.672 nan 8.150 nan 0.000 0.507 146 V N 2.103 121.958 119.914 -0.097 0.000 3.007 146 V HA 0.438 4.559 4.120 0.002 0.000 0.311 146 V C -0.351 175.722 176.094 -0.035 0.000 1.120 146 V CA -0.637 61.632 62.300 -0.052 0.000 0.980 146 V CB 2.188 34.073 31.823 0.104 0.000 1.033 146 V HN 1.016 nan 8.190 nan 0.000 0.429 147 E N 2.540 122.712 120.200 -0.046 0.000 2.129 147 E HA 0.725 5.077 4.350 0.002 0.000 0.268 147 E C -0.698 175.867 176.600 -0.058 0.000 0.900 147 E CA -0.546 55.827 56.400 -0.044 0.000 0.755 147 E CB 1.573 31.239 29.700 -0.057 0.000 1.117 147 E HN 0.872 nan 8.360 nan 0.000 0.410 148 A N 5.356 128.141 122.820 -0.059 0.000 2.288 148 A HA 0.576 4.897 4.320 0.002 0.000 0.320 148 A C -0.903 176.610 177.584 -0.117 0.000 1.217 148 A CA -0.692 51.275 52.037 -0.117 0.000 0.840 148 A CB 0.603 19.542 19.000 -0.101 0.000 1.179 148 A HN 0.679 nan 8.150 nan 0.000 0.504 149 K N 1.689 121.990 120.400 -0.167 0.000 2.527 149 K HA 0.612 4.933 4.320 0.002 0.000 0.260 149 K C -1.739 174.748 176.600 -0.188 0.000 0.937 149 K CA -0.686 55.535 56.287 -0.111 0.000 0.826 149 K CB 1.165 33.646 32.500 -0.031 0.000 1.359 149 K HN 0.272 nan 8.250 nan 0.000 0.434 150 F N 1.922 121.866 119.950 -0.010 0.000 2.467 150 F HA 0.070 4.598 4.527 0.002 0.000 0.362 150 F C 1.427 177.221 175.800 -0.011 0.000 1.090 150 F CA -0.030 57.967 58.000 -0.003 0.000 1.202 150 F CB 1.520 40.532 39.000 0.020 0.000 1.113 150 F HN 0.482 nan 8.300 nan 0.000 0.541 151 V N -0.623 119.369 119.914 0.130 0.000 3.572 151 V HA 0.312 4.433 4.120 0.002 0.000 0.260 151 V C 0.122 176.268 176.094 0.086 0.000 1.324 151 V CA 0.161 62.506 62.300 0.075 0.000 1.068 151 V CB -0.259 31.571 31.823 0.012 0.000 0.837 151 V HN 0.701 nan 8.190 nan 0.000 0.450 152 Q N 0.507 120.381 119.800 0.122 0.000 2.423 152 Q HA 0.667 5.008 4.340 0.002 0.000 0.278 152 Q C -1.828 174.270 176.000 0.165 0.000 1.097 152 Q CA -0.495 55.374 55.803 0.110 0.000 0.809 152 Q CB 2.814 31.592 28.738 0.068 0.000 1.391 152 Q HN 0.371 nan 8.270 nan 0.000 0.428 153 D N -0.248 120.217 120.400 0.108 0.000 2.990 153 D HA 0.130 4.771 4.640 0.002 0.000 0.227 153 D C 0.482 176.813 176.300 0.053 0.000 1.249 153 D CA -0.296 53.756 54.000 0.087 0.000 0.891 153 D CB 1.894 42.717 40.800 0.038 0.000 1.647 153 D HN 0.561 nan 8.370 nan 0.000 0.530 154 T N 1.140 115.713 114.554 0.032 0.000 2.759 154 T HA -0.139 4.212 4.350 0.002 0.000 0.269 154 T C 1.986 176.680 174.700 -0.011 0.000 1.042 154 T CA 0.787 62.889 62.100 0.004 0.000 1.140 154 T CB -0.271 68.587 68.868 -0.017 0.000 0.864 154 T HN 0.459 nan 8.240 nan 0.000 0.455 155 L N -0.081 121.126 121.223 -0.028 0.000 2.549 155 L HA 0.108 4.449 4.340 0.002 0.000 0.229 155 L C 2.190 179.093 176.870 0.056 0.000 1.158 155 L CA 0.678 55.478 54.840 -0.067 0.000 0.842 155 L CB -0.317 41.598 42.059 -0.240 0.000 0.952 155 L HN 0.152 nan 8.230 nan 0.000 0.452 156 K N -0.013 120.442 120.400 0.092 0.000 2.358 156 K HA 0.256 4.577 4.320 0.002 0.000 0.197 156 K C 1.202 177.839 176.600 0.061 0.000 1.025 156 K CA 0.675 57.025 56.287 0.106 0.000 1.104 156 K CB 0.911 33.470 32.500 0.098 0.000 0.855 156 K HN 0.244 nan 8.250 nan 0.000 0.531 157 G N 2.036 110.861 108.800 0.041 0.000 2.141 157 G HA2 -0.187 3.774 3.960 0.002 0.000 0.242 157 G HA3 -0.187 3.774 3.960 0.002 0.000 0.242 157 G C -0.286 174.630 174.900 0.027 0.000 0.982 157 G CA -0.076 45.042 45.100 0.029 0.000 0.662 157 G HN 0.258 nan 8.290 nan 0.000 0.527 158 D N -0.429 119.990 120.400 0.032 0.000 2.354 158 D HA 0.461 5.102 4.640 0.002 0.000 0.247 158 D C 1.621 177.935 176.300 0.023 0.000 1.138 158 D CA 0.404 54.422 54.000 0.030 0.000 0.958 158 D CB 0.783 41.607 40.800 0.040 0.000 1.144 158 D HN 0.172 nan 8.370 nan 0.000 0.458 159 G N -0.345 108.466 108.800 0.019 0.000 2.448 159 G HA2 0.101 4.062 3.960 0.002 0.000 0.218 159 G HA3 0.101 4.062 3.960 0.002 0.000 0.218 159 G C 0.574 175.481 174.900 0.012 0.000 1.135 159 G CA 0.926 46.034 45.100 0.013 0.000 0.784 159 G HN 0.397 nan 8.290 nan 0.000 0.543 160 V N -4.019 115.907 119.914 0.019 0.000 3.182 160 V HA 0.748 4.869 4.120 0.002 0.000 0.308 160 V C -0.639 175.481 176.094 0.043 0.000 1.240 160 V CA -0.972 61.340 62.300 0.021 0.000 1.063 160 V CB 1.499 33.328 31.823 0.011 0.000 1.076 160 V HN -0.135 nan 8.190 nan 0.000 0.446 161 T N 2.068 116.657 114.554 0.058 0.000 2.799 161 T HA 0.574 4.925 4.350 0.002 0.000 0.286 161 T C -0.589 174.166 174.700 0.091 0.000 0.973 161 T CA -0.043 62.129 62.100 0.120 0.000 1.035 161 T CB 0.873 69.841 68.868 0.166 0.000 0.932 161 T HN 0.943 nan 8.240 nan 0.000 0.469 162 E N 3.354 123.621 120.200 0.112 0.000 2.244 162 E HA 0.419 4.771 4.350 0.002 0.000 0.260 162 E C -1.182 175.380 176.600 -0.063 0.000 0.884 162 E CA -0.558 55.845 56.400 0.005 0.000 0.777 162 E CB 0.883 30.580 29.700 -0.006 0.000 1.197 162 E HN 0.546 nan 8.360 nan 0.000 0.416 163 I N 3.912 124.353 120.570 -0.214 0.000 2.312 163 I HA 0.351 4.522 4.170 0.002 0.000 0.290 163 I C 0.007 175.932 176.117 -0.320 0.000 1.008 163 I CA -0.871 60.193 61.300 -0.394 0.000 1.226 163 I CB 1.020 38.708 38.000 -0.522 0.000 1.371 163 I HN 0.261 nan 8.210 nan 0.000 0.468 164 R N 7.485 127.815 120.500 -0.284 0.000 2.265 164 R HA 0.487 4.828 4.340 0.002 0.000 0.314 164 R C -0.869 175.214 176.300 -0.362 0.000 1.053 164 R CA -0.371 55.551 56.100 -0.295 0.000 0.931 164 R CB 0.618 30.811 30.300 -0.178 0.000 1.024 164 R HN 0.443 nan 8.270 nan 0.000 0.457 165 M N 4.216 123.468 119.600 -0.580 0.000 2.294 165 M HA 0.439 4.920 4.480 0.002 0.000 0.335 165 M C -0.311 175.869 176.300 -0.200 0.000 1.079 165 M CA -0.436 54.548 55.300 -0.527 0.000 0.982 165 M CB 1.723 33.598 32.600 -1.208 0.000 1.651 165 M HN 0.430 nan 8.290 nan 0.000 0.437 166 R N 2.464 122.955 120.500 -0.015 0.000 2.483 166 R HA 0.410 4.751 4.340 0.002 0.000 0.303 166 R C -1.614 174.653 176.300 -0.054 0.000 0.987 166 R CA -0.497 55.611 56.100 0.014 0.000 0.881 166 R CB 1.529 31.808 30.300 -0.035 0.000 1.177 166 R HN 0.583 nan 8.270 nan 0.000 0.451 167 F N 6.344 126.020 119.950 -0.456 0.000 2.506 167 F HA 0.192 4.720 4.527 0.001 0.000 0.371 167 F C 0.522 176.151 175.800 -0.286 0.000 1.078 167 F CA 0.050 57.667 58.000 -0.637 0.000 1.195 167 F CB 0.560 38.858 39.000 -1.169 0.000 1.099 167 F HN 0.565 nan 8.300 nan 0.000 0.548 168 I N 4.796 124.903 120.570 -0.771 0.000 2.499 168 I HA 0.090 4.262 4.170 0.002 0.000 0.243 168 I C 0.587 176.291 176.117 -0.688 0.000 1.085 168 I CA 0.243 61.234 61.300 -0.515 0.000 1.422 168 I CB -0.080 37.721 38.000 -0.331 0.000 1.165 168 I HN 0.573 nan 8.210 nan 0.000 0.440 169 R N 0.236 120.123 120.500 -1.021 0.000 2.762 169 R HA 0.524 4.865 4.340 0.002 0.000 0.271 169 R C -0.986 174.941 176.300 -0.621 0.000 1.038 169 R CA -0.913 54.760 56.100 -0.711 0.000 0.906 169 R CB 1.277 31.419 30.300 -0.264 0.000 1.259 169 R HN -0.174 nan 8.270 nan 0.000 0.457 170 R N 0.692 121.177 120.500 -0.025 0.000 2.254 170 R HA 0.386 4.727 4.340 0.002 0.000 0.318 170 R C -0.313 175.999 176.300 0.019 0.000 1.031 170 R CA -0.477 55.686 56.100 0.105 0.000 0.905 170 R CB 0.865 31.287 30.300 0.203 0.000 1.050 170 R HN 0.421 nan 8.270 nan 0.000 0.456 171 I N 4.465 125.046 120.570 0.019 0.000 2.517 171 I HA -0.052 4.119 4.170 0.002 0.000 0.285 171 I C 0.575 176.706 176.117 0.022 0.000 1.106 171 I CA 0.111 61.417 61.300 0.010 0.000 1.402 171 I CB 0.538 38.550 38.000 0.020 0.000 1.399 171 I HN 0.573 nan 8.210 nan 0.000 0.535 172 E N 4.709 124.917 120.200 0.013 0.000 2.502 172 E HA -0.009 4.342 4.350 0.002 0.000 0.261 172 E C -0.934 175.676 176.600 0.018 0.000 0.974 172 E CA -0.458 55.952 56.400 0.016 0.000 0.936 172 E CB 0.266 29.971 29.700 0.009 0.000 0.926 172 E HN 0.349 nan 8.360 nan 0.000 0.459 173 D N 3.221 123.633 120.400 0.019 0.000 2.358 173 D HA 0.091 4.732 4.640 0.002 0.000 0.258 173 D C 0.094 176.402 176.300 0.014 0.000 1.223 173 D CA 0.687 54.697 54.000 0.017 0.000 0.886 173 D CB 0.138 40.948 40.800 0.017 0.000 1.120 173 D HN 0.597 nan 8.370 nan 0.000 0.482 174 N N 1.696 120.404 118.700 0.013 0.000 6.627 174 N HA -0.214 4.527 4.740 0.002 0.000 0.413 174 N C -0.818 174.697 175.510 0.009 0.000 0.988 174 N CA 0.314 53.371 53.050 0.011 0.000 1.716 174 N CB -0.664 37.829 38.487 0.010 0.000 0.767 174 N HN 0.459 nan 8.380 nan 0.000 0.427 175 L N -0.092 121.136 121.223 0.007 0.000 1.654 175 L HA 0.496 4.837 4.340 0.002 0.000 0.132 175 L C -1.871 175.001 176.870 0.004 0.000 1.375 175 L CA 0.978 55.821 54.840 0.005 0.000 1.120 175 L CB -0.150 41.911 42.059 0.003 0.000 2.321 175 L HN 0.875 nan 8.230 nan 0.000 0.472 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 nan 63.100 nan 0.000 0.800 176 P CB 0.000 nan 31.700 nan 0.000 0.726