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 2fia_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIRVADEKE LPMILQFLTE VKAYMDVVGI TQWTKDYPSQ GDIQEDITKK DATA SEQUENCE RLYLLVHEEM IFSMATFCME QEQDFVWLKR FATSPNYIAK GYGSLLFHEL DATA SEQUENCE EKRAVWEGRR KMYAQTNHTN HRMIRFFESK GFTKIHESLQ MNRLDFGSFY DATA SEQUENCE LYVKELENQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.518 32.600 -0.136 0.000 1.302 2 K N 2.307 122.611 120.400 -0.159 0.000 1.950 2 K HA 1.016 5.336 4.320 -0.000 0.000 0.259 2 K C -0.607 175.955 176.600 -0.064 0.000 1.013 2 K CA -0.324 55.906 56.287 -0.095 0.000 1.147 2 K CB 0.619 33.067 32.500 -0.086 0.000 2.115 2 K HN 0.676 nan 8.250 nan 0.000 0.877 3 I N 1.931 122.478 120.570 -0.039 0.000 2.378 3 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 3 I C 0.000 176.127 176.117 0.016 0.000 0.992 3 I CA -0.820 60.480 61.300 -0.000 0.000 1.154 3 I CB 1.733 39.743 38.000 0.016 0.000 1.315 3 I HN 0.813 nan 8.210 nan 0.000 0.448 4 R N 3.772 124.282 120.500 0.018 0.000 2.692 4 R HA 0.647 4.987 4.340 -0.000 0.000 0.269 4 R C -1.653 174.559 176.300 -0.146 0.000 1.030 4 R CA -1.004 55.076 56.100 -0.032 0.000 0.882 4 R CB 0.996 31.255 30.300 -0.069 0.000 1.250 4 R HN 0.192 nan 8.270 nan 0.000 0.465 5 V N 1.296 121.006 119.914 -0.341 0.000 2.901 5 V HA 0.256 4.375 4.120 -0.000 0.000 0.307 5 V C 0.870 176.798 176.094 -0.276 0.000 1.084 5 V CA 0.390 62.359 62.300 -0.552 0.000 1.184 5 V CB 0.822 32.324 31.823 -0.535 0.000 0.941 5 V HN 0.887 nan 8.190 nan 0.000 0.493 6 A N 3.013 125.694 122.820 -0.233 0.000 2.388 6 A HA 0.400 4.720 4.320 -0.000 0.000 0.257 6 A C -0.021 177.491 177.584 -0.121 0.000 1.095 6 A CA -0.320 51.631 52.037 -0.144 0.000 0.791 6 A CB 0.222 19.155 19.000 -0.113 0.000 1.029 6 A HN 0.919 nan 8.150 nan 0.000 0.489 7 D N 0.150 120.493 120.400 -0.095 0.000 2.329 7 D HA 0.177 4.817 4.640 -0.000 0.000 0.246 7 D C 1.404 177.668 176.300 -0.060 0.000 1.111 7 D CA 0.179 54.135 54.000 -0.073 0.000 0.941 7 D CB 0.775 41.538 40.800 -0.062 0.000 1.169 7 D HN 0.664 nan 8.370 nan 0.000 0.441 8 E N 1.373 121.544 120.200 -0.049 0.000 2.482 8 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 8 E C 1.018 177.598 176.600 -0.033 0.000 1.047 8 E CA 0.214 56.590 56.400 -0.039 0.000 0.869 8 E CB 0.124 29.805 29.700 -0.032 0.000 0.836 8 E HN 0.145 nan 8.360 nan 0.000 0.520 9 K N 1.231 121.611 120.400 -0.035 0.000 2.160 9 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 9 K C 1.240 177.824 176.600 -0.025 0.000 1.047 9 K CA 1.310 57.580 56.287 -0.028 0.000 0.930 9 K CB 0.033 32.516 32.500 -0.028 0.000 0.720 9 K HN 0.442 nan 8.250 nan 0.000 0.450 10 E N -0.834 119.348 120.200 -0.031 0.000 2.641 10 E HA 0.072 4.421 4.350 -0.000 0.000 0.224 10 E C 1.505 178.089 176.600 -0.027 0.000 0.951 10 E CA -0.131 56.248 56.400 -0.035 0.000 1.102 10 E CB 0.216 29.884 29.700 -0.053 0.000 1.091 10 E HN 0.082 nan 8.360 nan 0.000 0.507 11 L N 2.260 123.469 121.223 -0.023 0.000 2.012 11 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 11 L C -0.967 175.902 176.870 -0.002 0.000 1.073 11 L CA 1.856 56.686 54.840 -0.017 0.000 0.748 11 L CB -0.623 41.426 42.059 -0.017 0.000 0.891 11 L HN 0.005 nan 8.230 nan 0.000 0.431 12 P HA -0.170 nan 4.420 nan 0.000 0.220 12 P C 1.823 179.139 177.300 0.028 0.000 1.148 12 P CA 1.500 64.608 63.100 0.014 0.000 0.803 12 P CB -0.130 31.576 31.700 0.010 0.000 0.782 13 M N -0.287 119.325 119.600 0.020 0.000 2.077 13 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 13 M C 2.007 178.348 176.300 0.067 0.000 1.070 13 M CA 1.940 57.260 55.300 0.034 0.000 1.125 13 M CB -0.503 32.099 32.600 0.003 0.000 1.339 13 M HN -0.119 nan 8.290 nan 0.000 0.409 14 I N -1.571 119.019 120.570 0.033 0.000 2.439 14 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 14 I C 2.032 178.225 176.117 0.127 0.000 1.139 14 I CA 1.077 62.407 61.300 0.050 0.000 1.438 14 I CB -0.732 37.243 38.000 -0.041 0.000 1.085 14 I HN 0.238 nan 8.210 nan 0.000 0.427 15 L N 1.077 122.345 121.223 0.074 0.000 2.131 15 L HA -0.168 4.171 4.340 -0.000 0.000 0.210 15 L C 2.652 179.580 176.870 0.098 0.000 1.092 15 L CA 1.690 56.570 54.840 0.068 0.000 0.759 15 L CB -0.915 41.163 42.059 0.032 0.000 0.903 15 L HN 0.332 nan 8.230 nan 0.000 0.435 16 Q N -1.047 118.819 119.800 0.110 0.000 1.965 16 Q HA -0.244 4.096 4.340 -0.000 0.000 0.200 16 Q C 2.282 178.374 176.000 0.153 0.000 0.981 16 Q CA 1.973 57.841 55.803 0.109 0.000 0.834 16 Q CB -0.777 28.020 28.738 0.098 0.000 0.900 16 Q HN 0.485 nan 8.270 nan 0.000 0.426 17 F N 1.575 121.555 119.950 0.049 0.000 2.063 17 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 17 F C 1.773 177.634 175.800 0.102 0.000 1.099 17 F CA 2.150 60.194 58.000 0.073 0.000 1.220 17 F CB -0.315 38.726 39.000 0.068 0.000 0.972 17 F HN 0.237 nan 8.300 nan 0.000 0.487 18 L N -1.971 119.453 121.223 0.335 0.000 2.478 18 L HA 0.132 4.472 4.340 -0.000 0.000 0.223 18 L C 1.760 178.719 176.870 0.149 0.000 1.140 18 L CA 1.422 56.418 54.840 0.259 0.000 0.842 18 L CB -2.155 40.073 42.059 0.283 0.000 0.953 18 L HN -0.001 nan 8.230 nan 0.000 0.452 19 T N -0.085 114.525 114.554 0.094 0.000 2.857 19 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 19 T C 1.702 176.425 174.700 0.038 0.000 1.048 19 T CA 1.598 63.741 62.100 0.071 0.000 1.139 19 T CB -0.059 68.844 68.868 0.058 0.000 0.874 19 T HN 0.508 nan 8.240 nan 0.000 0.455 20 E N 0.440 120.628 120.200 -0.019 0.000 2.072 20 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 20 E C 2.287 178.841 176.600 -0.078 0.000 0.982 20 E CA 0.714 57.076 56.400 -0.063 0.000 0.803 20 E CB -0.107 29.521 29.700 -0.120 0.000 0.755 20 E HN 0.202 nan 8.360 nan 0.000 0.453 21 V N 1.515 121.340 119.914 -0.148 0.000 2.427 21 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 21 V C 2.019 178.156 176.094 0.073 0.000 1.051 21 V CA 1.642 63.882 62.300 -0.099 0.000 1.048 21 V CB -0.296 31.447 31.823 -0.133 0.000 0.666 21 V HN 0.174 nan 8.190 nan 0.000 0.456 22 K N -0.119 120.369 120.400 0.147 0.000 2.217 22 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 22 K C 2.233 178.884 176.600 0.086 0.000 1.051 22 K CA 1.184 57.577 56.287 0.176 0.000 0.952 22 K CB -0.239 32.398 32.500 0.228 0.000 0.736 22 K HN 0.491 nan 8.250 nan 0.000 0.453 23 A N 0.753 123.612 122.820 0.065 0.000 1.854 23 A HA -0.185 4.134 4.320 -0.000 0.000 0.214 23 A C 2.016 179.614 177.584 0.024 0.000 1.192 23 A CA 1.108 53.167 52.037 0.036 0.000 0.611 23 A CB -0.827 18.192 19.000 0.031 0.000 0.832 23 A HN 0.397 nan 8.150 nan 0.000 0.442 24 Y N -0.049 120.198 120.300 -0.087 0.000 2.040 24 Y HA -0.331 4.219 4.550 -0.000 0.000 0.275 24 Y C 2.400 178.223 175.900 -0.128 0.000 1.171 24 Y CA 2.530 60.562 58.100 -0.113 0.000 1.123 24 Y CB -0.474 37.901 38.460 -0.140 0.000 0.963 24 Y HN 0.314 nan 8.280 nan 0.000 0.493 25 M N 0.093 119.635 119.600 -0.097 0.000 2.103 25 M HA -0.316 4.164 4.480 -0.000 0.000 0.255 25 M C 1.934 178.072 176.300 -0.271 0.000 1.074 25 M CA 2.494 57.653 55.300 -0.236 0.000 1.090 25 M CB -0.434 32.079 32.600 -0.145 0.000 1.325 25 M HN 0.430 nan 8.290 nan 0.000 0.403 26 D N -0.756 119.543 120.400 -0.168 0.000 2.084 26 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 26 D C 1.901 178.098 176.300 -0.173 0.000 0.990 26 D CA 1.930 55.843 54.000 -0.144 0.000 0.826 26 D CB -0.262 40.498 40.800 -0.067 0.000 0.971 26 D HN 0.318 nan 8.370 nan 0.000 0.453 27 V N 0.267 120.073 119.914 -0.179 0.000 2.427 27 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 27 V C 2.369 178.333 176.094 -0.218 0.000 1.051 27 V CA 2.303 64.504 62.300 -0.166 0.000 1.048 27 V CB -0.993 30.753 31.823 -0.128 0.000 0.666 27 V HN 0.226 nan 8.190 nan 0.000 0.456 28 V N -0.903 118.807 119.914 -0.340 0.000 3.141 28 V HA 0.414 4.534 4.120 -0.000 0.000 0.265 28 V C 1.980 177.917 176.094 -0.261 0.000 1.126 28 V CA 1.256 63.350 62.300 -0.345 0.000 1.141 28 V CB -1.097 30.398 31.823 -0.546 0.000 0.743 28 V HN 1.625 nan 8.190 nan 0.000 0.492 29 G N 0.373 109.024 108.800 -0.249 0.000 2.130 29 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 29 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 29 G C -0.147 174.602 174.900 -0.253 0.000 0.999 29 G CA 0.088 45.061 45.100 -0.211 0.000 0.686 29 G HN 0.605 nan 8.290 nan 0.000 0.515 30 I N 2.388 122.777 120.570 -0.301 0.000 2.452 30 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 30 I C 1.078 176.941 176.117 -0.423 0.000 1.079 30 I CA 0.577 61.668 61.300 -0.347 0.000 1.387 30 I CB 1.118 38.917 38.000 -0.334 0.000 1.404 30 I HN 0.257 nan 8.210 nan 0.000 0.522 31 T N 2.869 117.090 114.554 -0.555 0.000 3.029 31 T HA 0.356 4.706 4.350 -0.000 0.000 0.346 31 T C -0.000 174.164 174.700 -0.893 0.000 1.211 31 T CA -0.502 61.040 62.100 -0.931 0.000 1.009 31 T CB 1.450 69.757 68.868 -0.935 0.000 1.084 31 T HN 0.756 nan 8.240 nan 0.000 0.536 32 Q N 1.764 121.265 119.800 -0.498 0.000 2.419 32 Q HA 0.261 4.601 4.340 -0.000 0.000 0.187 32 Q C -0.577 175.866 176.000 0.739 0.000 0.686 32 Q CA -0.359 55.538 55.803 0.156 0.000 0.897 32 Q CB 0.751 29.438 28.738 -0.085 0.000 1.263 32 Q HN 0.608 nan 8.270 nan 0.000 0.457 33 W N 1.286 122.766 121.300 0.300 0.000 2.298 33 W HA 0.570 5.230 4.660 -0.000 0.000 0.358 33 W C -0.053 176.703 176.519 0.395 0.000 1.241 33 W CA -0.249 57.319 57.345 0.372 0.000 1.385 33 W CB 0.866 30.455 29.460 0.214 0.000 1.225 33 W HN -0.004 nan 8.180 nan 0.000 0.654 34 T N 0.249 115.130 114.554 0.546 0.000 2.864 34 T HA 0.187 4.537 4.350 -0.000 0.000 0.289 34 T C 1.179 176.018 174.700 0.232 0.000 1.082 34 T CA -0.812 61.514 62.100 0.376 0.000 1.009 34 T CB 2.054 71.105 68.868 0.304 0.000 1.234 34 T HN 0.366 nan 8.240 nan 0.000 0.526 35 K N 0.409 120.908 120.400 0.166 0.000 2.148 35 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 35 K C 0.407 177.049 176.600 0.070 0.000 1.050 35 K CA 1.573 57.921 56.287 0.102 0.000 0.942 35 K CB -0.065 32.484 32.500 0.082 0.000 0.724 35 K HN 0.325 nan 8.250 nan 0.000 0.446 36 D N -0.725 119.728 120.400 0.089 0.000 2.339 36 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 36 D C -0.756 175.613 176.300 0.115 0.000 1.050 36 D CA 0.408 54.452 54.000 0.073 0.000 0.856 36 D CB 0.150 40.990 40.800 0.066 0.000 0.922 36 D HN 0.226 nan 8.370 nan 0.000 0.518 37 Y N 0.307 120.580 120.300 -0.044 0.000 2.323 37 Y HA 0.275 4.825 4.550 -0.000 0.000 0.322 37 Y C -2.813 172.881 175.900 -0.344 0.000 1.133 37 Y CA -2.146 55.870 58.100 -0.139 0.000 1.093 37 Y CB 2.072 40.485 38.460 -0.078 0.000 1.203 37 Y HN -0.250 nan 8.280 nan 0.000 0.427 38 P HA 0.148 nan 4.420 nan 0.000 0.271 38 P C -0.756 176.296 177.300 -0.414 0.000 1.220 38 P CA 0.278 62.778 63.100 -1.000 0.000 0.768 38 P CB 0.982 32.091 31.700 -0.986 0.000 0.848 39 S N 1.964 117.525 115.700 -0.232 0.000 2.738 39 S HA 0.224 4.693 4.470 -0.000 0.000 0.284 39 S C 1.327 175.870 174.600 -0.096 0.000 1.146 39 S CA -0.492 57.645 58.200 -0.105 0.000 0.997 39 S CB 0.746 63.927 63.200 -0.033 0.000 1.081 39 S HN 0.471 nan 8.310 nan 0.000 0.553 40 Q N 0.376 120.145 119.800 -0.053 0.000 2.061 40 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 40 Q C 2.123 178.100 176.000 -0.038 0.000 0.984 40 Q CA 1.935 57.714 55.803 -0.040 0.000 0.846 40 Q CB -1.245 27.480 28.738 -0.021 0.000 0.902 40 Q HN 0.969 nan 8.270 nan 0.000 0.421 41 G N 0.907 109.689 108.800 -0.029 0.000 2.476 41 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 41 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 41 G C 1.023 175.907 174.900 -0.026 0.000 1.164 41 G CA 1.174 46.262 45.100 -0.021 0.000 0.768 41 G HN 0.424 nan 8.290 nan 0.000 0.560 42 D N 0.586 120.963 120.400 -0.039 0.000 2.133 42 D HA -0.130 4.509 4.640 -0.000 0.000 0.195 42 D C 2.500 178.766 176.300 -0.058 0.000 0.997 42 D CA 0.812 54.782 54.000 -0.051 0.000 0.840 42 D CB -0.036 40.693 40.800 -0.118 0.000 0.947 42 D HN 0.231 nan 8.370 nan 0.000 0.452 43 I N 1.011 121.538 120.570 -0.071 0.000 2.233 43 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 43 I C 2.528 178.625 176.117 -0.033 0.000 1.093 43 I CA 0.990 62.256 61.300 -0.056 0.000 1.380 43 I CB -0.988 36.976 38.000 -0.060 0.000 1.067 43 I HN 0.029 nan 8.210 nan 0.000 0.413 44 Q N 0.550 120.333 119.800 -0.029 0.000 2.014 44 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 44 Q C 2.210 178.200 176.000 -0.016 0.000 0.993 44 Q CA 2.127 57.917 55.803 -0.022 0.000 0.850 44 Q CB -0.271 28.456 28.738 -0.019 0.000 0.916 44 Q HN 0.425 nan 8.270 nan 0.000 0.417 45 E N 0.317 120.510 120.200 -0.012 0.000 2.114 45 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 45 E C 1.264 177.866 176.600 0.003 0.000 1.008 45 E CA 1.616 58.014 56.400 -0.004 0.000 0.810 45 E CB 0.036 29.735 29.700 -0.002 0.000 0.739 45 E HN 0.327 nan 8.360 nan 0.000 0.456 46 D N -0.072 120.331 120.400 0.005 0.000 2.144 46 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 46 D C 2.042 178.348 176.300 0.010 0.000 0.978 46 D CA 0.854 54.867 54.000 0.023 0.000 0.833 46 D CB -0.136 40.683 40.800 0.032 0.000 0.961 46 D HN 0.325 nan 8.370 nan 0.000 0.470 47 I N 0.672 121.235 120.570 -0.012 0.000 2.233 47 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 47 I C 2.348 178.449 176.117 -0.026 0.000 1.093 47 I CA 0.928 62.209 61.300 -0.031 0.000 1.380 47 I CB -0.515 37.461 38.000 -0.040 0.000 1.067 47 I HN -0.078 nan 8.210 nan 0.000 0.413 48 T N 1.104 115.648 114.554 -0.016 0.000 2.620 48 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 48 T C 1.558 176.256 174.700 -0.003 0.000 1.044 48 T CA 1.670 63.764 62.100 -0.011 0.000 1.161 48 T CB -0.307 68.557 68.868 -0.006 0.000 0.862 48 T HN 0.341 nan 8.240 nan 0.000 0.438 49 K N 0.806 121.211 120.400 0.008 0.000 2.522 49 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 49 K C 0.314 176.936 176.600 0.035 0.000 1.026 49 K CA -0.073 56.228 56.287 0.024 0.000 1.119 49 K CB 0.106 32.627 32.500 0.035 0.000 0.856 49 K HN 0.233 nan 8.250 nan 0.000 0.513 50 K N 0.831 121.234 120.400 0.005 0.000 3.393 50 K HA -0.241 4.079 4.320 -0.000 0.000 0.272 50 K C 0.373 176.986 176.600 0.021 0.000 1.004 50 K CA 0.382 56.654 56.287 -0.023 0.000 0.764 50 K CB -0.703 31.791 32.500 -0.011 0.000 1.373 50 K HN 0.236 nan 8.250 nan 0.000 0.458 51 R N 0.102 120.624 120.500 0.036 0.000 2.646 51 R HA 0.221 4.561 4.340 -0.000 0.000 0.226 51 R C -0.197 176.271 176.300 0.281 0.000 0.928 51 R CA -0.338 55.895 56.100 0.222 0.000 1.010 51 R CB 0.522 30.921 30.300 0.164 0.000 1.516 51 R HN 0.298 nan 8.270 nan 0.000 0.621 52 L N 2.894 124.166 121.223 0.082 0.000 2.268 52 L HA 0.379 4.719 4.340 -0.000 0.000 0.289 52 L C -1.351 175.514 176.870 -0.009 0.000 1.064 52 L CA -0.509 54.390 54.840 0.098 0.000 0.824 52 L CB 0.385 42.456 42.059 0.020 0.000 1.202 52 L HN 0.060 nan 8.230 nan 0.000 0.433 53 Y N 4.539 124.861 120.300 0.036 0.000 2.387 53 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 53 Y C -0.215 175.673 175.900 -0.019 0.000 1.133 53 Y CA -0.555 57.540 58.100 -0.008 0.000 1.152 53 Y CB 1.641 40.082 38.460 -0.031 0.000 1.215 53 Y HN 0.388 nan 8.280 nan 0.000 0.466 54 L N 2.965 124.231 121.223 0.072 0.000 2.381 54 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 54 L C -0.941 175.929 176.870 -0.001 0.000 0.997 54 L CA -0.723 54.108 54.840 -0.016 0.000 0.818 54 L CB 2.016 44.011 42.059 -0.106 0.000 1.310 54 L HN 0.549 nan 8.230 nan 0.000 0.416 55 L N 3.867 125.093 121.223 0.004 0.000 2.257 55 L HA 0.713 5.053 4.340 -0.000 0.000 0.290 55 L C -0.948 175.854 176.870 -0.113 0.000 1.044 55 L CA -0.330 54.524 54.840 0.024 0.000 0.810 55 L CB 1.333 43.477 42.059 0.143 0.000 1.193 55 L HN 0.476 nan 8.230 nan 0.000 0.425 56 V N 4.389 124.202 119.914 -0.168 0.000 3.087 56 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 56 V C -1.594 174.366 176.094 -0.224 0.000 1.187 56 V CA -0.480 61.624 62.300 -0.327 0.000 0.999 56 V CB 2.391 34.089 31.823 -0.208 0.000 1.049 56 V HN 0.779 nan 8.190 nan 0.000 0.431 57 H N 4.112 122.935 119.070 -0.412 0.000 2.826 57 H HA 0.595 5.151 4.556 -0.000 0.000 0.255 57 H C -0.366 174.879 175.328 -0.137 0.000 1.427 57 H CA 0.518 56.453 56.048 -0.189 0.000 1.521 57 H CB 1.093 30.844 29.762 -0.018 0.000 1.934 57 H HN 0.892 nan 8.280 nan 0.000 0.644 58 E N 2.533 122.775 120.200 0.070 0.000 4.090 58 E HA 0.179 4.529 4.350 -0.000 0.000 0.235 58 E C -0.276 176.309 176.600 -0.025 0.000 1.187 58 E CA -0.264 56.134 56.400 -0.003 0.000 1.308 58 E CB 0.116 29.831 29.700 0.026 0.000 1.222 58 E HN 0.634 nan 8.360 nan 0.000 0.414 59 E N 0.866 121.038 120.200 -0.047 0.000 3.351 59 E HA 0.344 4.694 4.350 -0.000 0.000 0.220 59 E C -0.159 176.375 176.600 -0.109 0.000 1.150 59 E CA -0.676 55.678 56.400 -0.077 0.000 1.359 59 E CB 0.374 30.047 29.700 -0.045 0.000 1.365 59 E HN 0.254 nan 8.360 nan 0.000 0.434 60 M N 2.896 122.374 119.600 -0.204 0.000 2.027 60 M HA 0.369 4.849 4.480 -0.000 0.000 0.329 60 M C -1.043 174.858 176.300 -0.665 0.000 0.971 60 M CA -0.805 54.314 55.300 -0.302 0.000 0.933 60 M CB 0.937 33.410 32.600 -0.212 0.000 1.392 60 M HN 0.383 nan 8.290 nan 0.000 0.394 61 I N 4.798 125.147 120.570 -0.369 0.000 2.406 61 I HA 0.010 4.179 4.170 -0.000 0.000 0.293 61 I C 0.425 176.423 176.117 -0.197 0.000 1.101 61 I CA -0.018 61.051 61.300 -0.385 0.000 1.334 61 I CB 0.214 38.014 38.000 -0.333 0.000 1.421 61 I HN 0.536 nan 8.210 nan 0.000 0.513 62 F N 2.817 122.764 119.950 -0.006 0.000 2.270 62 F HA 0.078 4.605 4.527 -0.000 0.000 0.295 62 F C 1.380 177.369 175.800 0.316 0.000 1.087 62 F CA 0.276 58.319 58.000 0.072 0.000 1.365 62 F CB -0.272 38.674 39.000 -0.090 0.000 1.056 62 F HN 0.451 nan 8.300 nan 0.000 0.506 63 S N -0.531 115.324 115.700 0.258 0.000 2.565 63 S HA 0.725 5.194 4.470 -0.000 0.000 0.269 63 S C -1.147 173.468 174.600 0.025 0.000 1.153 63 S CA -0.848 57.508 58.200 0.260 0.000 0.835 63 S CB 1.313 64.742 63.200 0.381 0.000 1.122 63 S HN 0.185 nan 8.310 nan 0.000 0.462 64 M N 2.326 122.002 119.600 0.127 0.000 2.578 64 M HA 0.932 5.412 4.480 -0.000 0.000 0.276 64 M C -1.759 174.760 176.300 0.364 0.000 1.245 64 M CA -0.754 54.609 55.300 0.105 0.000 0.871 64 M CB 1.606 34.114 32.600 -0.155 0.000 1.722 64 M HN 1.050 nan 8.290 nan 0.000 0.473 65 A N 1.074 124.080 122.820 0.310 0.000 2.594 65 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 65 A C -0.856 176.920 177.584 0.320 0.000 1.056 65 A CA -0.215 52.040 52.037 0.364 0.000 0.693 65 A CB 1.475 20.630 19.000 0.260 0.000 1.278 65 A HN 1.088 nan 8.150 nan 0.000 0.408 66 T N -1.082 113.668 114.554 0.327 0.000 2.824 66 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 66 T C -0.789 174.143 174.700 0.386 0.000 0.995 66 T CA -0.402 61.899 62.100 0.336 0.000 1.009 66 T CB 0.865 69.876 68.868 0.239 0.000 0.955 66 T HN 1.278 nan 8.240 nan 0.000 0.452 67 F N 3.224 123.311 119.950 0.227 0.000 2.460 67 F HA 0.589 5.116 4.527 -0.000 0.000 0.341 67 F C -0.871 175.043 175.800 0.191 0.000 1.130 67 F CA -1.177 56.914 58.000 0.151 0.000 0.962 67 F CB 0.751 39.712 39.000 -0.064 0.000 1.171 67 F HN 0.762 nan 8.300 nan 0.000 0.436 68 C N 7.720 126.945 119.300 -0.125 0.000 2.273 68 C HA 0.603 5.063 4.460 -0.000 0.000 0.328 68 C C -0.025 174.850 174.990 -0.191 0.000 1.275 68 C CA -0.721 58.278 59.018 -0.032 0.000 1.704 68 C CB 0.013 27.833 27.740 0.132 0.000 2.326 68 C HN 0.807 nan 8.230 nan 0.000 0.517 69 M N 3.720 123.265 119.600 -0.091 0.000 2.134 69 M HA 0.294 4.774 4.480 -0.000 0.000 0.310 69 M C -0.717 175.557 176.300 -0.044 0.000 0.966 69 M CA -0.155 55.090 55.300 -0.091 0.000 0.922 69 M CB 1.356 33.950 32.600 -0.010 0.000 1.537 69 M HN 0.620 nan 8.290 nan 0.000 0.424 70 E N 3.650 123.792 120.200 -0.097 0.000 2.227 70 E HA 0.136 4.486 4.350 -0.000 0.000 0.282 70 E C -0.262 176.283 176.600 -0.091 0.000 1.015 70 E CA -0.517 55.837 56.400 -0.077 0.000 0.823 70 E CB 0.901 30.551 29.700 -0.084 0.000 1.081 70 E HN 0.480 nan 8.360 nan 0.000 0.396 71 Q N 3.367 123.140 119.800 -0.046 0.000 3.130 71 Q HA -0.230 4.110 4.340 -0.000 0.000 0.382 71 Q C -0.090 175.874 176.000 -0.060 0.000 1.060 71 Q CA 0.662 56.442 55.803 -0.038 0.000 1.211 71 Q CB -0.017 28.710 28.738 -0.019 0.000 1.041 71 Q HN 0.563 nan 8.270 nan 0.000 0.440 72 E N 0.146 120.311 120.200 -0.058 0.000 3.070 72 E HA -0.180 4.170 4.350 -0.000 0.000 0.285 72 E C -0.712 175.833 176.600 -0.091 0.000 0.972 72 E CA 1.070 57.437 56.400 -0.056 0.000 0.915 72 E CB -0.631 29.051 29.700 -0.031 0.000 1.466 72 E HN 0.831 nan 8.360 nan 0.000 0.432 73 Q N -0.202 119.491 119.800 -0.179 0.000 2.235 73 Q HA 0.227 4.567 4.340 -0.000 0.000 0.256 73 Q C 0.625 176.464 176.000 -0.268 0.000 0.951 73 Q CA -0.404 55.206 55.803 -0.322 0.000 0.890 73 Q CB 0.975 29.263 28.738 -0.751 0.000 1.279 73 Q HN -0.098 nan 8.270 nan 0.000 0.444 74 D N 0.659 120.967 120.400 -0.154 0.000 2.355 74 D HA 0.076 4.715 4.640 -0.000 0.000 0.218 74 D C 0.164 176.487 176.300 0.039 0.000 1.004 74 D CA 0.614 54.605 54.000 -0.014 0.000 0.880 74 D CB 0.095 40.952 40.800 0.095 0.000 0.911 74 D HN 0.339 nan 8.370 nan 0.000 0.528 75 F N -0.509 119.472 119.950 0.052 0.000 2.631 75 F HA 0.656 5.182 4.527 -0.000 0.000 0.328 75 F C -0.329 175.484 175.800 0.023 0.000 1.067 75 F CA -1.733 56.294 58.000 0.044 0.000 0.969 75 F CB 0.842 39.947 39.000 0.175 0.000 1.332 75 F HN -0.246 nan 8.300 nan 0.000 0.490 76 V N -2.018 118.036 119.914 0.233 0.000 3.001 76 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 76 V C -2.051 174.175 176.094 0.220 0.000 1.099 76 V CA -1.236 61.096 62.300 0.053 0.000 0.989 76 V CB 1.893 33.492 31.823 -0.373 0.000 1.040 76 V HN 0.973 nan 8.190 nan 0.000 0.434 77 W N 3.068 124.414 121.300 0.077 0.000 2.471 77 W HA 0.716 5.376 4.660 -0.000 0.000 0.318 77 W C -0.705 175.875 176.519 0.102 0.000 1.034 77 W CA -0.570 56.882 57.345 0.179 0.000 1.224 77 W CB 2.085 31.666 29.460 0.200 0.000 1.335 77 W HN 0.717 nan 8.180 nan 0.000 0.452 78 L N 6.017 127.490 121.223 0.417 0.000 2.290 78 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 78 L C -0.566 176.667 176.870 0.605 0.000 1.078 78 L CA 0.196 55.292 54.840 0.426 0.000 0.815 78 L CB 0.196 42.474 42.059 0.366 0.000 1.162 78 L HN 0.321 nan 8.230 nan 0.000 0.435 79 K N 4.423 125.136 120.400 0.521 0.000 2.502 79 K HA 0.514 4.834 4.320 -0.000 0.000 0.257 79 K C -0.628 176.261 176.600 0.483 0.000 0.938 79 K CA -1.007 55.589 56.287 0.516 0.000 0.819 79 K CB 2.206 34.931 32.500 0.375 0.000 1.333 79 K HN 0.430 nan 8.250 nan 0.000 0.434 80 R N 1.183 122.012 120.500 0.548 0.000 3.333 80 R HA -0.213 4.127 4.340 -0.000 0.000 0.256 80 R C -0.751 175.940 176.300 0.652 0.000 1.010 80 R CA 0.420 56.851 56.100 0.553 0.000 0.680 80 R CB -1.686 28.712 30.300 0.163 0.000 1.102 80 R HN 0.524 nan 8.270 nan 0.000 0.440 81 F N 0.753 120.990 119.950 0.479 0.000 2.420 81 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 81 F C 0.375 176.356 175.800 0.302 0.000 1.108 81 F CA -0.318 57.890 58.000 0.345 0.000 1.162 81 F CB 0.652 39.822 39.000 0.284 0.000 1.118 81 F HN 0.223 nan 8.300 nan 0.000 0.510 82 A N 4.271 127.251 122.820 0.266 0.000 2.517 82 A HA 0.619 4.938 4.320 -0.000 0.000 0.297 82 A C -1.093 176.599 177.584 0.179 0.000 1.050 82 A CA -0.609 51.484 52.037 0.093 0.000 0.694 82 A CB 1.677 20.975 19.000 0.498 0.000 1.277 82 A HN 0.626 nan 8.150 nan 0.000 0.400 83 T N 1.703 116.240 114.554 -0.029 0.000 2.856 83 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 83 T C 0.535 175.268 174.700 0.055 0.000 1.008 83 T CA -0.007 62.187 62.100 0.156 0.000 0.997 83 T CB 1.449 70.309 68.868 -0.014 0.000 0.992 83 T HN 1.272 nan 8.240 nan 0.000 0.454 84 S N 3.551 119.380 115.700 0.214 0.000 2.572 84 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 84 S C -1.311 173.174 174.600 -0.192 0.000 1.341 84 S CA -1.005 57.126 58.200 -0.115 0.000 1.043 84 S CB 0.608 63.893 63.200 0.141 0.000 0.887 84 S HN 0.457 nan 8.310 nan 0.000 0.516 85 P HA -0.133 nan 4.420 nan 0.000 0.217 85 P C 1.171 178.249 177.300 -0.371 0.000 1.150 85 P CA 1.441 64.175 63.100 -0.610 0.000 0.832 85 P CB -0.271 31.026 31.700 -0.672 0.000 0.787 86 N N -0.991 117.505 118.700 -0.340 0.000 2.137 86 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 86 N C 0.947 176.079 175.510 -0.631 0.000 1.017 86 N CA 1.214 53.959 53.050 -0.507 0.000 0.859 86 N CB -0.323 37.751 38.487 -0.688 0.000 1.002 86 N HN 0.152 nan 8.380 nan 0.000 0.428 87 Y N -0.794 119.444 120.300 -0.102 0.000 2.531 87 Y HA 0.365 4.915 4.550 -0.000 0.000 0.249 87 Y C 1.234 177.000 175.900 -0.224 0.000 1.168 87 Y CA -0.444 57.544 58.100 -0.186 0.000 1.226 87 Y CB 0.138 38.597 38.460 -0.001 0.000 1.177 87 Y HN 0.061 nan 8.280 nan 0.000 0.527 88 I N 0.013 120.524 120.570 -0.099 0.000 2.264 88 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 88 I C 2.520 178.568 176.117 -0.115 0.000 1.111 88 I CA 1.410 62.642 61.300 -0.113 0.000 1.382 88 I CB -0.324 37.569 38.000 -0.178 0.000 1.060 88 I HN 0.282 nan 8.210 nan 0.000 0.418 89 A N 0.707 123.436 122.820 -0.152 0.000 1.940 89 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 89 A C 2.176 179.662 177.584 -0.163 0.000 1.176 89 A CA 1.485 53.440 52.037 -0.138 0.000 0.631 89 A CB -0.306 18.606 19.000 -0.146 0.000 0.814 89 A HN 0.248 nan 8.150 nan 0.000 0.446 90 K N -1.235 118.988 120.400 -0.295 0.000 2.432 90 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 90 K C 1.203 177.658 176.600 -0.241 0.000 1.038 90 K CA 0.772 56.787 56.287 -0.453 0.000 0.986 90 K CB -0.563 31.179 32.500 -1.263 0.000 0.782 90 K HN 0.879 nan 8.250 nan 0.000 0.485 91 G N 1.528 110.275 108.800 -0.088 0.000 2.176 91 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.252 91 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.252 91 G C 0.444 175.525 174.900 0.302 0.000 1.024 91 G CA 0.199 45.367 45.100 0.115 0.000 0.755 91 G HN 0.185 nan 8.290 nan 0.000 0.507 92 Y N 0.202 120.580 120.300 0.130 0.000 2.373 92 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 92 Y C 2.804 178.848 175.900 0.239 0.000 1.129 92 Y CA 0.970 59.159 58.100 0.148 0.000 1.226 92 Y CB -0.998 37.517 38.460 0.091 0.000 1.000 92 Y HN 0.282 nan 8.280 nan 0.000 0.549 93 G N -1.086 107.942 108.800 0.381 0.000 2.440 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 93 G C 2.127 177.402 174.900 0.625 0.000 1.154 93 G CA 1.289 46.617 45.100 0.381 0.000 0.767 93 G HN 0.362 nan 8.290 nan 0.000 0.552 94 S N -0.072 115.985 115.700 0.595 0.000 2.382 94 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 94 S C 2.372 177.350 174.600 0.630 0.000 1.027 94 S CA 0.734 59.340 58.200 0.676 0.000 0.991 94 S CB -0.210 63.300 63.200 0.516 0.000 0.823 94 S HN 0.357 nan 8.310 nan 0.000 0.469 95 L N 0.495 121.992 121.223 0.457 0.000 1.994 95 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 95 L C 2.402 179.442 176.870 0.283 0.000 1.071 95 L CA 0.983 56.016 54.840 0.322 0.000 0.745 95 L CB -0.626 41.549 42.059 0.193 0.000 0.892 95 L HN 0.328 nan 8.230 nan 0.000 0.431 96 L N -0.225 121.178 121.223 0.301 0.000 2.012 96 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 96 L C 2.413 179.361 176.870 0.131 0.000 1.073 96 L CA 1.745 56.710 54.840 0.207 0.000 0.748 96 L CB -0.828 41.404 42.059 0.289 0.000 0.891 96 L HN 0.144 nan 8.230 nan 0.000 0.431 97 F N 0.142 120.148 119.950 0.093 0.000 2.065 97 F HA -0.305 4.221 4.527 -0.000 0.000 0.298 97 F C 2.450 178.242 175.800 -0.013 0.000 1.112 97 F CA 2.308 60.293 58.000 -0.024 0.000 1.212 97 F CB -0.629 38.482 39.000 0.186 0.000 0.975 97 F HN 0.308 nan 8.300 nan 0.000 0.476 98 H N -1.069 118.078 119.070 0.128 0.000 2.489 98 H HA -0.112 4.444 4.556 -0.000 0.000 0.293 98 H C 1.990 177.239 175.328 -0.131 0.000 1.066 98 H CA 1.371 57.404 56.048 -0.025 0.000 1.305 98 H CB -0.096 29.762 29.762 0.159 0.000 1.386 98 H HN 0.325 nan 8.280 nan 0.000 0.551 99 E N 0.788 120.976 120.200 -0.020 0.000 2.046 99 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 99 E C 1.906 178.345 176.600 -0.268 0.000 0.982 99 E CA 0.771 57.103 56.400 -0.113 0.000 0.800 99 E CB -0.202 29.445 29.700 -0.090 0.000 0.756 99 E HN 0.438 nan 8.360 nan 0.000 0.449 100 L N 0.471 121.470 121.223 -0.374 0.000 2.141 100 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 100 L C 2.615 179.270 176.870 -0.358 0.000 1.094 100 L CA 1.568 56.066 54.840 -0.571 0.000 0.763 100 L CB -0.454 41.316 42.059 -0.482 0.000 0.908 100 L HN 0.289 nan 8.230 nan 0.000 0.437 101 E N 0.738 120.719 120.200 -0.364 0.000 2.107 101 E HA -0.236 4.113 4.350 -0.000 0.000 0.191 101 E C 2.178 178.741 176.600 -0.063 0.000 0.982 101 E CA 0.948 57.204 56.400 -0.241 0.000 0.809 101 E CB 0.193 29.624 29.700 -0.449 0.000 0.756 101 E HN 0.307 nan 8.360 nan 0.000 0.459 102 K N 0.562 120.923 120.400 -0.065 0.000 2.026 102 K HA -0.184 4.135 4.320 -0.000 0.000 0.208 102 K C 2.404 179.041 176.600 0.062 0.000 1.048 102 K CA 1.473 57.783 56.287 0.038 0.000 0.929 102 K CB -0.098 32.374 32.500 -0.048 0.000 0.713 102 K HN -0.015 nan 8.250 nan 0.000 0.439 103 R N 0.263 120.701 120.500 -0.102 0.000 2.097 103 R HA -0.199 4.141 4.340 -0.000 0.000 0.236 103 R C 2.150 178.505 176.300 0.091 0.000 1.135 103 R CA 1.796 57.831 56.100 -0.110 0.000 0.934 103 R CB -0.435 29.602 30.300 -0.438 0.000 0.846 103 R HN 0.247 nan 8.270 nan 0.000 0.431 104 A N 0.208 123.132 122.820 0.173 0.000 1.917 104 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 104 A C 2.327 180.015 177.584 0.174 0.000 1.182 104 A CA 1.863 54.081 52.037 0.301 0.000 0.633 104 A CB -0.698 18.489 19.000 0.311 0.000 0.819 104 A HN 0.280 nan 8.150 nan 0.000 0.448 105 V N -2.633 117.377 119.914 0.159 0.000 2.407 105 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 105 V C 1.893 178.021 176.094 0.056 0.000 1.055 105 V CA 1.588 63.944 62.300 0.094 0.000 1.049 105 V CB -0.803 31.085 31.823 0.107 0.000 0.662 105 V HN 0.814 nan 8.190 nan 0.000 0.455 106 W N -0.213 121.086 121.300 -0.003 0.000 3.388 106 W HA 0.211 4.871 4.660 -0.000 0.000 0.324 106 W C 1.598 178.122 176.519 0.009 0.000 1.250 106 W CA -0.166 57.177 57.345 -0.003 0.000 1.809 106 W CB 0.078 29.530 29.460 -0.013 0.000 1.083 106 W HN 0.226 nan 8.180 nan 0.000 0.685 107 E N -0.489 119.820 120.200 0.180 0.000 2.548 107 E HA 0.199 4.548 4.350 -0.000 0.000 0.206 107 E C 1.557 178.193 176.600 0.059 0.000 1.005 107 E CA 0.434 56.907 56.400 0.122 0.000 0.951 107 E CB 0.484 30.270 29.700 0.142 0.000 1.035 107 E HN 0.222 nan 8.360 nan 0.000 0.470 108 G N 2.638 111.451 108.800 0.022 0.000 2.148 108 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 108 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 108 G C 0.241 175.133 174.900 -0.013 0.000 0.981 108 G CA -0.047 45.041 45.100 -0.020 0.000 0.670 108 G HN 0.032 nan 8.290 nan 0.000 0.528 109 R N -0.200 120.305 120.500 0.008 0.000 2.441 109 R HA 0.504 4.844 4.340 -0.000 0.000 0.284 109 R C 1.404 177.699 176.300 -0.008 0.000 1.070 109 R CA -0.465 55.639 56.100 0.006 0.000 1.047 109 R CB 0.477 30.791 30.300 0.025 0.000 1.016 109 R HN 0.447 nan 8.270 nan 0.000 0.477 110 R N 0.924 121.423 120.500 -0.003 0.000 2.225 110 R HA 0.168 4.508 4.340 -0.000 0.000 0.194 110 R C 0.065 176.329 176.300 -0.060 0.000 0.957 110 R CA 0.577 56.662 56.100 -0.025 0.000 1.042 110 R CB 0.515 30.811 30.300 -0.008 0.000 1.004 110 R HN 0.361 nan 8.270 nan 0.000 0.509 111 K N 0.716 121.088 120.400 -0.048 0.000 2.435 111 K HA 0.427 4.747 4.320 -0.000 0.000 0.251 111 K C -1.297 175.192 176.600 -0.185 0.000 0.954 111 K CA -0.643 55.533 56.287 -0.185 0.000 0.820 111 K CB 2.850 35.197 32.500 -0.254 0.000 1.292 111 K HN -0.150 nan 8.250 nan 0.000 0.436 112 M N 2.549 121.935 119.600 -0.357 0.000 2.204 112 M HA 0.383 4.862 4.480 -0.000 0.000 0.293 112 M C -1.920 174.141 176.300 -0.397 0.000 0.994 112 M CA -0.576 54.582 55.300 -0.237 0.000 0.925 112 M CB 1.054 33.609 32.600 -0.075 0.000 1.577 112 M HN 0.541 nan 8.290 nan 0.000 0.439 113 Y N 2.777 122.854 120.300 -0.372 0.000 2.419 113 Y HA 0.875 5.425 4.550 -0.000 0.000 0.328 113 Y C 0.097 175.542 175.900 -0.759 0.000 1.162 113 Y CA -0.295 57.347 58.100 -0.764 0.000 1.174 113 Y CB 2.055 39.516 38.460 -1.665 0.000 1.228 113 Y HN 0.810 nan 8.280 nan 0.000 0.473 114 A N 2.059 124.598 122.820 -0.468 0.000 2.612 114 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 114 A C -1.689 175.883 177.584 -0.021 0.000 1.075 114 A CA -0.785 51.081 52.037 -0.286 0.000 0.680 114 A CB 2.192 20.774 19.000 -0.695 0.000 1.279 114 A HN 0.669 nan 8.150 nan 0.000 0.411 115 Q N -0.156 119.858 119.800 0.357 0.000 2.421 115 Q HA 0.756 5.095 4.340 -0.000 0.000 0.280 115 Q C -1.165 175.194 176.000 0.599 0.000 1.085 115 Q CA -0.414 55.707 55.803 0.530 0.000 0.807 115 Q CB 2.501 31.621 28.738 0.636 0.000 1.405 115 Q HN 0.945 nan 8.270 nan 0.000 0.419 116 T N 1.088 116.007 114.554 0.609 0.000 2.821 116 T HA 0.309 4.658 4.350 -0.000 0.000 0.306 116 T C -1.430 173.395 174.700 0.208 0.000 1.313 116 T CA -0.660 61.713 62.100 0.455 0.000 1.012 116 T CB 1.431 70.526 68.868 0.379 0.000 1.298 116 T HN 0.685 nan 8.240 nan 0.000 0.502 117 N N 0.305 118.907 118.700 -0.163 0.000 2.503 117 N HA 0.078 4.818 4.740 -0.000 0.000 0.267 117 N C 1.347 176.413 175.510 -0.740 0.000 1.214 117 N CA 0.300 52.888 53.050 -0.769 0.000 0.959 117 N CB 0.871 38.806 38.487 -0.920 0.000 1.142 117 N HN 0.896 nan 8.380 nan 0.000 0.455 118 H N -0.127 118.410 119.070 -0.888 0.000 2.489 118 H HA -0.096 4.460 4.556 -0.000 0.000 0.295 118 H C 1.603 176.573 175.328 -0.595 0.000 1.082 118 H CA 2.052 57.521 56.048 -0.966 0.000 1.295 118 H CB -0.440 28.937 29.762 -0.641 0.000 1.380 118 H HN 0.589 nan 8.280 nan 0.000 0.548 119 T N -2.915 111.108 114.554 -0.885 0.000 3.085 119 T HA -0.099 4.250 4.350 -0.000 0.000 0.263 119 T C 1.141 175.609 174.700 -0.386 0.000 1.127 119 T CA 0.397 62.172 62.100 -0.542 0.000 1.103 119 T CB -0.283 68.252 68.868 -0.555 0.000 0.921 119 T HN 0.313 nan 8.240 nan 0.000 0.510 120 N N 1.209 119.647 118.700 -0.435 0.000 3.229 120 N HA 0.153 4.892 4.740 -0.000 0.000 0.275 120 N C 0.212 175.583 175.510 -0.231 0.000 1.225 120 N CA -0.197 52.681 53.050 -0.285 0.000 1.119 120 N CB -0.101 38.228 38.487 -0.264 0.000 1.392 120 N HN 0.427 nan 8.380 nan 0.000 0.520 121 H N 0.255 119.260 119.070 -0.108 0.000 2.421 121 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 121 H C 2.008 177.302 175.328 -0.056 0.000 1.087 121 H CA 1.372 57.393 56.048 -0.046 0.000 1.330 121 H CB 0.391 30.133 29.762 -0.033 0.000 1.388 121 H HN 0.368 nan 8.280 nan 0.000 0.526 122 R N 0.230 120.740 120.500 0.016 0.000 2.091 122 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 122 R C 1.425 177.660 176.300 -0.107 0.000 1.136 122 R CA 1.634 57.713 56.100 -0.036 0.000 0.959 122 R CB 0.014 30.277 30.300 -0.062 0.000 0.856 122 R HN 0.244 nan 8.270 nan 0.000 0.437 123 M N 0.326 119.803 119.600 -0.204 0.000 2.236 123 M HA -0.025 4.454 4.480 -0.000 0.000 0.266 123 M C 2.253 178.354 176.300 -0.331 0.000 1.070 123 M CA 0.967 56.030 55.300 -0.395 0.000 1.137 123 M CB -0.604 31.745 32.600 -0.418 0.000 1.378 123 M HN 0.163 nan 8.290 nan 0.000 0.426 124 I N -0.212 120.300 120.570 -0.096 0.000 2.163 124 I HA -0.360 3.809 4.170 -0.000 0.000 0.243 124 I C 2.580 178.697 176.117 -0.001 0.000 1.085 124 I CA 1.394 62.717 61.300 0.037 0.000 1.347 124 I CB -0.361 37.726 38.000 0.145 0.000 1.044 124 I HN 0.317 nan 8.210 nan 0.000 0.408 125 R N -0.103 120.403 120.500 0.011 0.000 2.073 125 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 125 R C 2.375 178.646 176.300 -0.048 0.000 1.134 125 R CA 1.720 57.828 56.100 0.014 0.000 0.952 125 R CB -0.614 29.705 30.300 0.032 0.000 0.850 125 R HN 0.230 nan 8.270 nan 0.000 0.433 126 F N 0.949 120.737 119.950 -0.270 0.000 2.063 126 F HA -0.303 4.223 4.527 -0.000 0.000 0.298 126 F C 1.793 177.361 175.800 -0.386 0.000 1.109 126 F CA 1.654 59.427 58.000 -0.378 0.000 1.212 126 F CB -0.222 38.430 39.000 -0.580 0.000 0.973 126 F HN -0.120 nan 8.300 nan 0.000 0.480 127 F N 0.902 120.740 119.950 -0.186 0.000 2.113 127 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 127 F C 2.473 178.168 175.800 -0.175 0.000 1.103 127 F CA 1.587 59.317 58.000 -0.450 0.000 1.248 127 F CB -1.341 37.050 39.000 -1.015 0.000 0.999 127 F HN 0.044 nan 8.300 nan 0.000 0.475 128 E N -0.484 119.742 120.200 0.043 0.000 2.160 128 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 128 E C 2.361 178.996 176.600 0.059 0.000 0.991 128 E CA 1.455 57.924 56.400 0.115 0.000 0.810 128 E CB -0.357 29.415 29.700 0.120 0.000 0.742 128 E HN 0.295 nan 8.360 nan 0.000 0.466 129 S N 0.577 116.251 115.700 -0.044 0.000 2.383 129 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 129 S C 1.634 176.181 174.600 -0.089 0.000 1.026 129 S CA 0.914 59.057 58.200 -0.094 0.000 0.981 129 S CB 0.123 63.204 63.200 -0.198 0.000 0.818 129 S HN 0.004 nan 8.310 nan 0.000 0.472 130 K N 0.418 120.752 120.400 -0.110 0.000 2.404 130 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 130 K C 1.286 177.973 176.600 0.145 0.000 1.023 130 K CA 0.686 56.963 56.287 -0.017 0.000 1.094 130 K CB -0.028 32.342 32.500 -0.218 0.000 0.841 130 K HN 0.558 nan 8.250 nan 0.000 0.523 131 G N 1.003 109.891 108.800 0.145 0.000 2.163 131 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.213 131 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.213 131 G C -0.013 174.922 174.900 0.058 0.000 0.991 131 G CA -0.534 44.608 45.100 0.071 0.000 0.653 131 G HN 0.148 nan 8.290 nan 0.000 0.518 132 F N 1.410 121.401 119.950 0.069 0.000 2.399 132 F HA 0.626 5.152 4.527 -0.000 0.000 0.313 132 F C 1.106 177.016 175.800 0.183 0.000 1.202 132 F CA 0.624 58.688 58.000 0.107 0.000 1.192 132 F CB 1.157 40.215 39.000 0.097 0.000 1.256 132 F HN -0.023 nan 8.300 nan 0.000 0.558 133 T N 0.718 115.532 114.554 0.432 0.000 2.928 133 T HA 0.225 4.575 4.350 -0.000 0.000 0.296 133 T C -0.726 174.111 174.700 0.229 0.000 1.000 133 T CA -1.077 61.197 62.100 0.291 0.000 0.989 133 T CB 1.478 70.417 68.868 0.118 0.000 1.005 133 T HN 0.456 nan 8.240 nan 0.000 0.442 134 K N 3.095 123.529 120.400 0.056 0.000 2.451 134 K HA 0.231 4.551 4.320 -0.000 0.000 0.280 134 K C 0.812 177.302 176.600 -0.183 0.000 1.020 134 K CA 0.018 56.041 56.287 -0.441 0.000 1.008 134 K CB 0.141 32.353 32.500 -0.480 0.000 0.917 134 K HN 0.749 nan 8.250 nan 0.000 0.478 135 I N -0.388 120.095 120.570 -0.146 0.000 4.439 135 I HA 0.318 4.487 4.170 -0.000 0.000 0.331 135 I C -0.375 175.785 176.117 0.070 0.000 1.345 135 I CA -0.580 60.710 61.300 -0.016 0.000 1.193 135 I CB 0.376 38.398 38.000 0.036 0.000 1.221 135 I HN 0.531 nan 8.210 nan 0.000 0.429 136 H N 0.970 119.976 119.070 -0.107 0.000 3.060 136 H HA 0.516 5.072 4.556 -0.000 0.000 0.330 136 H C -1.793 173.525 175.328 -0.017 0.000 1.305 136 H CA -0.609 55.411 56.048 -0.047 0.000 1.209 136 H CB 1.921 31.683 29.762 0.000 0.000 1.913 136 H HN 0.175 nan 8.280 nan 0.000 0.534 137 E N 1.514 121.390 120.200 -0.540 0.000 2.238 137 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 137 E C -1.176 175.174 176.600 -0.416 0.000 0.887 137 E CA -0.886 55.356 56.400 -0.264 0.000 0.769 137 E CB 2.299 31.929 29.700 -0.116 0.000 1.187 137 E HN 0.603 nan 8.360 nan 0.000 0.416 138 S N 1.691 117.367 115.700 -0.041 0.000 2.547 138 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 138 S C -0.843 173.861 174.600 0.174 0.000 1.150 138 S CA -0.959 57.258 58.200 0.029 0.000 0.850 138 S CB 0.583 63.838 63.200 0.092 0.000 1.118 138 S HN 0.363 nan 8.310 nan 0.000 0.461 139 L N 1.986 123.287 121.223 0.130 0.000 2.436 139 L HA 0.468 4.808 4.340 -0.000 0.000 0.265 139 L C 0.243 177.147 176.870 0.057 0.000 1.168 139 L CA -0.508 54.423 54.840 0.152 0.000 0.815 139 L CB 0.477 42.590 42.059 0.091 0.000 1.109 139 L HN 0.611 nan 8.230 nan 0.000 0.462 140 Q N 2.359 122.151 119.800 -0.014 0.000 2.365 140 Q HA 0.387 4.726 4.340 -0.000 0.000 0.269 140 Q C -0.529 175.360 176.000 -0.186 0.000 1.061 140 Q CA -0.779 54.888 55.803 -0.227 0.000 0.816 140 Q CB 2.611 30.953 28.738 -0.660 0.000 1.325 140 Q HN 0.592 nan 8.270 nan 0.000 0.446 141 M N 2.576 122.060 119.600 -0.194 0.000 2.251 141 M HA -0.095 4.385 4.480 -0.000 0.000 0.343 141 M C -0.196 175.989 176.300 -0.191 0.000 1.245 141 M CA 1.314 56.518 55.300 -0.161 0.000 1.061 141 M CB -0.223 32.287 32.600 -0.150 0.000 1.723 141 M HN 0.811 nan 8.290 nan 0.000 0.449 142 N N 2.310 120.922 118.700 -0.147 0.000 2.828 142 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 142 N C -0.596 174.788 175.510 -0.210 0.000 1.044 142 N CA 1.004 53.965 53.050 -0.149 0.000 0.851 142 N CB -0.703 37.705 38.487 -0.132 0.000 1.136 142 N HN 0.692 nan 8.380 nan 0.000 0.572 143 R N -0.030 120.333 120.500 -0.228 0.000 2.521 143 R HA 0.150 4.489 4.340 -0.000 0.000 0.436 143 R C 1.092 177.288 176.300 -0.174 0.000 0.917 143 R CA -0.075 55.806 56.100 -0.365 0.000 1.080 143 R CB 0.164 30.328 30.300 -0.227 0.000 1.530 143 R HN 0.207 nan 8.270 nan 0.000 0.596 144 L N -1.613 119.551 121.223 -0.097 0.000 2.291 144 L HA 0.034 4.374 4.340 -0.000 0.000 0.214 144 L C 1.201 178.096 176.870 0.040 0.000 1.120 144 L CA 1.087 55.939 54.840 0.019 0.000 0.799 144 L CB -0.331 41.735 42.059 0.012 0.000 0.925 144 L HN -0.090 nan 8.230 nan 0.000 0.446 145 D N 1.576 121.947 120.400 -0.048 0.000 2.347 145 D HA -0.296 4.344 4.640 -0.000 0.000 0.189 145 D C 1.692 178.163 176.300 0.284 0.000 1.020 145 D CA 2.045 56.062 54.000 0.028 0.000 0.875 145 D CB -0.816 39.878 40.800 -0.176 0.000 0.928 145 D HN 0.484 nan 8.370 nan 0.000 0.454 146 F N 0.836 120.863 119.950 0.129 0.000 2.765 146 F HA 0.401 4.928 4.527 -0.000 0.000 0.302 146 F C 2.094 177.945 175.800 0.085 0.000 1.111 146 F CA -0.096 57.947 58.000 0.071 0.000 1.359 146 F CB -0.512 38.523 39.000 0.059 0.000 1.097 146 F HN 0.158 nan 8.300 nan 0.000 0.577 147 G N 0.062 109.055 108.800 0.322 0.000 2.569 147 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.259 147 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.259 147 G C 0.031 175.096 174.900 0.276 0.000 1.263 147 G CA -0.289 44.968 45.100 0.260 0.000 0.928 147 G HN 0.213 nan 8.290 nan 0.000 0.572 148 S N 0.261 116.081 115.700 0.200 0.000 2.533 148 S HA 0.513 4.983 4.470 -0.000 0.000 0.282 148 S C -0.117 174.579 174.600 0.160 0.000 1.304 148 S CA 0.153 58.482 58.200 0.215 0.000 1.063 148 S CB 0.021 63.310 63.200 0.150 0.000 0.881 148 S HN 0.476 nan 8.310 nan 0.000 0.493 149 F N 2.719 122.775 119.950 0.177 0.000 2.450 149 F HA 0.439 4.966 4.527 -0.000 0.000 0.332 149 F C -0.254 175.734 175.800 0.312 0.000 1.093 149 F CA -0.824 57.271 58.000 0.159 0.000 1.003 149 F CB 0.987 40.090 39.000 0.172 0.000 1.151 149 F HN 0.413 nan 8.300 nan 0.000 0.474 150 Y N 3.308 123.778 120.300 0.283 0.000 2.328 150 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 150 Y C -0.343 175.611 175.900 0.090 0.000 1.008 150 Y CA -1.671 56.487 58.100 0.096 0.000 1.129 150 Y CB 1.216 39.716 38.460 0.066 0.000 1.185 150 Y HN 0.305 nan 8.280 nan 0.000 0.476 151 L N 4.885 126.176 121.223 0.113 0.000 2.289 151 L HA 0.508 4.848 4.340 -0.000 0.000 0.285 151 L C -1.642 175.134 176.870 -0.157 0.000 1.049 151 L CA -0.666 54.244 54.840 0.117 0.000 0.804 151 L CB 0.278 42.468 42.059 0.219 0.000 1.195 151 L HN 0.436 nan 8.230 nan 0.000 0.428 152 Y N 3.467 123.806 120.300 0.065 0.000 2.485 152 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 152 Y C -0.439 175.521 175.900 0.101 0.000 0.998 152 Y CA -0.636 57.499 58.100 0.058 0.000 1.059 152 Y CB 2.267 40.631 38.460 -0.160 0.000 1.234 152 Y HN 0.396 nan 8.280 nan 0.000 0.461 153 V N 3.644 123.701 119.914 0.237 0.000 2.709 153 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 153 V C -1.391 174.558 176.094 -0.241 0.000 1.062 153 V CA -0.884 61.325 62.300 -0.151 0.000 0.901 153 V CB 1.924 33.522 31.823 -0.375 0.000 1.003 153 V HN 0.773 nan 8.190 nan 0.000 0.425 154 K N 4.346 124.375 120.400 -0.619 0.000 2.292 154 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 154 K C -0.625 175.718 176.600 -0.428 0.000 0.940 154 K CA -0.674 55.196 56.287 -0.694 0.000 0.811 154 K CB 1.409 33.147 32.500 -1.270 0.000 1.120 154 K HN 0.712 nan 8.250 nan 0.000 0.428 155 E N 4.397 124.430 120.200 -0.279 0.000 2.313 155 E HA 0.081 4.431 4.350 -0.000 0.000 0.276 155 E C 0.315 176.820 176.600 -0.157 0.000 1.031 155 E CA -0.148 56.140 56.400 -0.187 0.000 0.857 155 E CB 1.162 30.788 29.700 -0.124 0.000 1.040 155 E HN 0.568 nan 8.360 nan 0.000 0.408 156 L N 1.835 122.985 121.223 -0.121 0.000 2.910 156 L HA 0.130 4.469 4.340 -0.000 0.000 0.252 156 L C 0.193 177.023 176.870 -0.067 0.000 1.195 156 L CA 0.203 54.988 54.840 -0.091 0.000 1.003 156 L CB 0.093 42.106 42.059 -0.077 0.000 1.328 156 L HN 0.463 nan 8.230 nan 0.000 0.540 157 E N 0.263 120.424 120.200 -0.065 0.000 3.117 157 E HA 0.326 4.676 4.350 -0.000 0.000 0.262 157 E C -1.122 175.447 176.600 -0.051 0.000 1.202 157 E CA -0.412 55.951 56.400 -0.063 0.000 0.853 157 E CB 0.532 30.191 29.700 -0.070 0.000 1.426 157 E HN 0.307 nan 8.360 nan 0.000 0.387 158 N N 0.930 119.606 118.700 -0.040 0.000 3.575 158 N HA 0.335 5.074 4.740 -0.000 0.000 0.343 158 N C -1.053 174.448 175.510 -0.015 0.000 1.574 158 N CA -0.680 52.353 53.050 -0.028 0.000 0.832 158 N CB 1.257 39.729 38.487 -0.025 0.000 2.151 158 N HN 0.264 nan 8.380 nan 0.000 0.552 159 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 159 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 159 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 159 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481