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 3cj8_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXDAYEIIQ YIGDAKKQTL VKVTLKGQLK EVTFPETIKV FNNCKTGTLF DATA SEQUENCE GDWADVKPFL EANKEKIEDY VVENDARNSA IPFLDLKDIN ARIEPGALIR DATA SEQUENCE EKVEIGDQAV IXXGAILNIG AVVGAGTXID XGAVLGGRAT VGKHCHIGAG DATA SEQUENCE TVLAGVIEPP SAAPVVIENE VVIGANAVVL EGVRVGEGAV VAAGAVVVED DATA SEQUENCE VPAHTVVAGV PAKVIKQI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.532 175.510 0.037 0.000 1.280 -1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 -1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 3 A N 0.647 123.464 122.820 -0.006 0.000 1.940 3 A HA -0.168 4.153 4.320 0.002 0.000 0.219 3 A C 1.865 179.330 177.584 -0.198 0.000 1.176 3 A CA 1.532 53.483 52.037 -0.143 0.000 0.631 3 A CB -1.023 17.820 19.000 -0.262 0.000 0.814 3 A HN 0.387 nan 8.150 nan 0.000 0.446 4 Y N 0.109 120.416 120.300 0.012 0.000 2.200 4 Y HA -0.140 4.411 4.550 0.002 0.000 0.290 4 Y C 2.467 178.384 175.900 0.029 0.000 1.137 4 Y CA 1.581 59.691 58.100 0.018 0.000 1.163 4 Y CB -0.365 38.103 38.460 0.014 0.000 0.988 4 Y HN 0.402 nan 8.280 nan 0.000 0.518 5 E N 0.119 120.421 120.200 0.171 0.000 2.150 5 E HA -0.155 4.196 4.350 0.002 0.000 0.193 5 E C 2.067 178.729 176.600 0.102 0.000 0.985 5 E CA 1.199 57.669 56.400 0.118 0.000 0.814 5 E CB -0.267 29.484 29.700 0.084 0.000 0.752 5 E HN 0.491 nan 8.360 nan 0.000 0.466 6 I N 1.036 121.643 120.570 0.060 0.000 2.179 6 I HA -0.283 3.888 4.170 0.002 0.000 0.242 6 I C 2.331 178.512 176.117 0.107 0.000 1.088 6 I CA 1.149 62.487 61.300 0.064 0.000 1.357 6 I CB -0.135 37.869 38.000 0.006 0.000 1.051 6 I HN 0.096 nan 8.210 nan 0.000 0.409 7 I N -0.003 120.600 120.570 0.056 0.000 2.226 7 I HA -0.331 3.840 4.170 0.002 0.000 0.245 7 I C 2.654 178.817 176.117 0.076 0.000 1.100 7 I CA 1.361 62.690 61.300 0.048 0.000 1.374 7 I CB -0.401 37.602 38.000 0.005 0.000 1.057 7 I HN 0.338 nan 8.210 nan 0.000 0.413 8 Q N 0.271 120.130 119.800 0.099 0.000 2.077 8 Q HA -0.304 4.038 4.340 0.002 0.000 0.206 8 Q C 2.311 178.376 176.000 0.109 0.000 0.989 8 Q CA 2.223 58.085 55.803 0.098 0.000 0.853 8 Q CB -0.302 28.503 28.738 0.111 0.000 0.907 8 Q HN 0.547 nan 8.270 nan 0.000 0.418 9 Y N 0.546 120.860 120.300 0.023 0.000 2.181 9 Y HA -0.217 4.334 4.550 0.002 0.000 0.288 9 Y C 1.779 177.691 175.900 0.020 0.000 1.146 9 Y CA 1.782 59.894 58.100 0.021 0.000 1.164 9 Y CB -0.145 38.326 38.460 0.018 0.000 0.982 9 Y HN 0.126 nan 8.280 nan 0.000 0.515 10 I N -0.192 120.413 120.570 0.058 0.000 2.226 10 I HA -0.266 3.905 4.170 0.002 0.000 0.245 10 I C 2.646 178.724 176.117 -0.065 0.000 1.100 10 I CA 1.553 62.840 61.300 -0.022 0.000 1.374 10 I CB -0.987 37.043 38.000 0.049 0.000 1.057 10 I HN 0.357 nan 8.210 nan 0.000 0.413 11 G N -0.081 108.703 108.800 -0.027 0.000 2.443 11 G HA2 -0.190 3.772 3.960 0.002 0.000 0.219 11 G HA3 -0.190 3.772 3.960 0.002 0.000 0.219 11 G C 1.244 176.114 174.900 -0.050 0.000 1.131 11 G CA 0.676 45.762 45.100 -0.024 0.000 0.775 11 G HN 0.290 nan 8.290 nan 0.000 0.547 12 D N 0.660 121.008 120.400 -0.086 0.000 2.289 12 D HA 0.175 4.816 4.640 0.002 0.000 0.207 12 D C 1.675 177.879 176.300 -0.160 0.000 0.966 12 D CA 0.375 54.312 54.000 -0.105 0.000 0.868 12 D CB 0.095 40.837 40.800 -0.097 0.000 0.943 12 D HN 0.278 nan 8.370 nan 0.000 0.514 13 A N 1.138 123.816 122.820 -0.238 0.000 2.477 13 A HA 0.178 4.499 4.320 0.002 0.000 0.246 13 A C 0.421 177.941 177.584 -0.107 0.000 1.078 13 A CA -0.092 51.808 52.037 -0.229 0.000 0.770 13 A CB 0.217 19.056 19.000 -0.268 0.000 1.011 13 A HN -0.016 nan 8.150 nan 0.000 0.494 14 K N 2.871 123.226 120.400 -0.075 0.000 2.211 14 K HA 0.284 4.605 4.320 0.002 0.000 0.275 14 K C 0.271 176.861 176.600 -0.017 0.000 1.024 14 K CA -0.499 55.766 56.287 -0.036 0.000 0.887 14 K CB 0.716 33.201 32.500 -0.025 0.000 1.084 14 K HN 0.687 nan 8.250 nan 0.000 0.463 15 K N 3.877 124.274 120.400 -0.005 0.000 2.401 15 K HA 0.063 4.385 4.320 0.002 0.000 0.278 15 K C -0.777 175.836 176.600 0.022 0.000 1.018 15 K CA 0.090 56.383 56.287 0.011 0.000 0.981 15 K CB 0.706 33.215 32.500 0.016 0.000 0.933 15 K HN 0.653 nan 8.250 nan 0.000 0.477 16 Q N 1.349 121.167 119.800 0.029 0.000 2.456 16 Q HA 0.266 4.607 4.340 0.002 0.000 0.284 16 Q C -1.284 174.747 176.000 0.053 0.000 1.061 16 Q CA -1.012 54.817 55.803 0.044 0.000 0.799 16 Q CB 2.882 31.644 28.738 0.039 0.000 1.445 16 Q HN 0.702 nan 8.270 nan 0.000 0.411 17 T N 1.850 116.455 114.554 0.085 0.000 3.241 17 T HA 0.390 4.741 4.350 0.002 0.000 0.387 17 T C -0.333 174.430 174.700 0.104 0.000 1.451 17 T CA -0.347 61.807 62.100 0.089 0.000 1.363 17 T CB -0.121 68.835 68.868 0.147 0.000 1.074 17 T HN 0.245 nan 8.240 nan 0.000 0.598 18 L N 3.257 124.515 121.223 0.058 0.000 2.349 18 L HA 0.670 5.011 4.340 0.002 0.000 0.275 18 L C 0.442 177.346 176.870 0.056 0.000 1.115 18 L CA -0.737 54.149 54.840 0.077 0.000 0.820 18 L CB 0.772 42.869 42.059 0.063 0.000 1.135 18 L HN 0.322 nan 8.230 nan 0.000 0.445 19 V N 0.539 120.507 119.914 0.091 0.000 2.914 19 V HA 0.602 4.723 4.120 0.002 0.000 0.314 19 V C -0.702 175.398 176.094 0.010 0.000 1.084 19 V CA -0.991 61.332 62.300 0.039 0.000 0.963 19 V CB 1.952 33.824 31.823 0.082 0.000 1.025 19 V HN 0.763 nan 8.190 nan 0.000 0.432 20 K N 2.281 122.630 120.400 -0.084 0.000 2.358 20 K HA 0.762 5.084 4.320 0.002 0.000 0.260 20 K C -1.815 174.677 176.600 -0.180 0.000 0.956 20 K CA -0.592 55.523 56.287 -0.287 0.000 0.834 20 K CB 2.115 34.403 32.500 -0.353 0.000 1.102 20 K HN 0.736 nan 8.250 nan 0.000 0.431 21 V N 3.445 123.253 119.914 -0.178 0.000 2.409 21 V HA 0.272 4.394 4.120 0.002 0.000 0.291 21 V C -0.381 175.697 176.094 -0.028 0.000 1.020 21 V CA -0.778 61.503 62.300 -0.031 0.000 0.848 21 V CB 1.694 33.538 31.823 0.035 0.000 0.990 21 V HN 0.809 nan 8.190 nan 0.000 0.430 22 T N 7.358 121.930 114.554 0.030 0.000 2.744 22 T HA 0.673 5.025 4.350 0.002 0.000 0.291 22 T C -0.446 174.339 174.700 0.142 0.000 0.957 22 T CA -0.332 61.801 62.100 0.056 0.000 1.002 22 T CB 0.749 69.638 68.868 0.034 0.000 0.919 22 T HN 0.468 nan 8.240 nan 0.000 0.468 23 L N 0.976 122.290 121.223 0.152 0.000 2.327 23 L HA 0.895 5.236 4.340 0.002 0.000 0.258 23 L C -0.621 176.342 176.870 0.156 0.000 1.024 23 L CA -1.653 53.308 54.840 0.201 0.000 0.825 23 L CB 1.146 43.352 42.059 0.246 0.000 1.386 23 L HN 0.679 nan 8.230 nan 0.000 0.417 24 K N -0.696 119.793 120.400 0.149 0.000 2.508 24 K HA 0.994 5.316 4.320 0.002 0.000 0.260 24 K C -0.445 176.221 176.600 0.109 0.000 0.949 24 K CA -0.374 55.982 56.287 0.116 0.000 0.834 24 K CB 2.520 35.069 32.500 0.082 0.000 1.365 24 K HN 1.229 nan 8.250 nan 0.000 0.437 25 G N 0.798 109.655 108.800 0.095 0.000 2.367 25 G HA2 0.042 4.003 3.960 0.002 0.000 0.272 25 G HA3 0.042 4.003 3.960 0.002 0.000 0.272 25 G C -1.610 173.331 174.900 0.069 0.000 1.271 25 G CA -0.928 44.215 45.100 0.073 0.000 0.893 25 G HN 0.467 nan 8.290 nan 0.000 0.485 26 Q N 1.129 120.960 119.800 0.051 0.000 2.835 26 Q HA 0.423 4.764 4.340 0.002 0.000 0.235 26 Q C 1.273 177.312 176.000 0.065 0.000 1.313 26 Q CA -0.281 55.550 55.803 0.048 0.000 1.053 26 Q CB 0.353 29.106 28.738 0.025 0.000 1.443 26 Q HN 0.421 nan 8.270 nan 0.000 0.576 27 L N 0.506 121.796 121.223 0.113 0.000 2.418 27 L HA -0.046 4.295 4.340 0.002 0.000 0.218 27 L C 2.094 179.087 176.870 0.204 0.000 1.125 27 L CA 0.712 55.670 54.840 0.197 0.000 0.835 27 L CB -0.197 42.032 42.059 0.284 0.000 0.953 27 L HN 0.435 nan 8.230 nan 0.000 0.454 28 K N 0.468 120.945 120.400 0.128 0.000 2.365 28 K HA -0.118 4.204 4.320 0.002 0.000 0.199 28 K C 1.474 178.123 176.600 0.081 0.000 1.045 28 K CA 0.835 57.185 56.287 0.105 0.000 0.962 28 K CB 0.333 32.876 32.500 0.070 0.000 0.759 28 K HN 0.184 nan 8.250 nan 0.000 0.469 29 E N 0.297 120.531 120.200 0.057 0.000 2.474 29 E HA 0.033 4.384 4.350 0.002 0.000 0.194 29 E C -0.103 176.492 176.600 -0.009 0.000 1.041 29 E CA 0.117 56.529 56.400 0.020 0.000 0.874 29 E CB 0.594 30.297 29.700 0.004 0.000 0.914 29 E HN 0.027 nan 8.360 nan 0.000 0.498 30 V N 2.248 122.154 119.914 -0.013 0.000 2.509 30 V HA 0.181 4.302 4.120 0.002 0.000 0.284 30 V C 0.451 176.489 176.094 -0.093 0.000 1.047 30 V CA -0.509 61.704 62.300 -0.145 0.000 0.952 30 V CB 1.446 33.059 31.823 -0.351 0.000 0.988 30 V HN 0.118 nan 8.190 nan 0.000 0.469 31 T N 1.717 116.207 114.554 -0.106 0.000 2.781 31 T HA 0.614 4.966 4.350 0.002 0.000 0.305 31 T C -0.731 173.977 174.700 0.013 0.000 1.001 31 T CA -0.322 61.784 62.100 0.010 0.000 0.950 31 T CB -0.152 68.729 68.868 0.022 0.000 0.955 31 T HN 0.197 nan 8.240 nan 0.000 0.471 32 F N 5.053 125.051 119.950 0.079 0.000 2.420 32 F HA 0.428 4.955 4.527 0.001 0.000 0.352 32 F C -1.315 174.421 175.800 -0.107 0.000 1.108 32 F CA -2.086 55.874 58.000 -0.067 0.000 1.162 32 F CB 0.834 39.727 39.000 -0.179 0.000 1.118 32 F HN 0.439 nan 8.300 nan 0.000 0.510 33 P HA 0.158 nan 4.420 nan 0.000 0.276 33 P C -0.258 177.023 177.300 -0.032 0.000 1.261 33 P CA -0.331 62.765 63.100 -0.007 0.000 0.800 33 P CB 1.057 32.746 31.700 -0.017 0.000 1.066 34 E N -0.701 119.484 120.200 -0.024 0.000 2.511 34 E HA -0.049 4.302 4.350 0.002 0.000 0.196 34 E C 1.398 177.974 176.600 -0.041 0.000 1.066 34 E CA 0.747 57.127 56.400 -0.034 0.000 0.871 34 E CB -0.682 29.004 29.700 -0.024 0.000 0.863 34 E HN 0.564 nan 8.360 nan 0.000 0.520 35 T N -2.273 112.255 114.554 -0.043 0.000 3.081 35 T HA 0.182 4.533 4.350 0.002 0.000 0.255 35 T C 0.774 175.449 174.700 -0.042 0.000 1.113 35 T CA 0.052 62.131 62.100 -0.036 0.000 1.082 35 T CB 0.140 68.990 68.868 -0.029 0.000 0.939 35 T HN -0.056 nan 8.240 nan 0.000 0.506 36 I N 1.276 121.800 120.570 -0.077 0.000 2.404 36 I HA 0.388 4.559 4.170 0.002 0.000 0.293 36 I C -0.097 175.969 176.117 -0.085 0.000 0.992 36 I CA -1.154 60.096 61.300 -0.084 0.000 1.149 36 I CB 2.096 39.978 38.000 -0.196 0.000 1.315 36 I HN -0.079 nan 8.210 nan 0.000 0.446 37 K N 5.324 125.716 120.400 -0.014 0.000 2.312 37 K HA 0.477 4.798 4.320 0.002 0.000 0.287 37 K C -1.204 175.323 176.600 -0.123 0.000 1.062 37 K CA -0.255 55.995 56.287 -0.062 0.000 0.934 37 K CB 0.816 33.369 32.500 0.088 0.000 1.027 37 K HN 0.383 nan 8.250 nan 0.000 0.478 38 V N 6.024 125.664 119.914 -0.455 0.000 2.487 38 V HA 0.417 4.538 4.120 0.002 0.000 0.298 38 V C -1.068 174.571 176.094 -0.758 0.000 1.028 38 V CA -0.773 61.218 62.300 -0.515 0.000 0.860 38 V CB 1.171 32.565 31.823 -0.716 0.000 0.991 38 V HN 0.586 nan 8.190 nan 0.000 0.427 39 F N 5.448 125.330 119.950 -0.114 0.000 2.434 39 F HA 0.545 5.073 4.527 0.002 0.000 0.367 39 F C 0.362 176.104 175.800 -0.097 0.000 1.093 39 F CA -0.574 57.384 58.000 -0.070 0.000 1.085 39 F CB 1.159 40.176 39.000 0.028 0.000 1.322 39 F HN 0.606 nan 8.300 nan 0.000 0.452 40 N N 1.621 120.299 118.700 -0.036 0.000 2.277 40 N HA 0.403 5.145 4.740 0.002 0.000 0.286 40 N C -1.366 174.147 175.510 0.004 0.000 1.140 40 N CA -0.738 52.294 53.050 -0.029 0.000 0.799 40 N CB 2.141 40.548 38.487 -0.133 0.000 1.596 40 N HN 0.541 nan 8.380 nan 0.000 0.473 41 N N -0.793 117.931 118.700 0.039 0.000 2.717 41 N HA 0.308 5.049 4.740 0.002 0.000 0.314 41 N C 1.380 176.928 175.510 0.063 0.000 1.324 41 N CA -0.391 52.686 53.050 0.044 0.000 0.902 41 N CB -0.021 38.493 38.487 0.045 0.000 1.126 41 N HN 0.728 nan 8.380 nan 0.000 0.579 42 C N -2.654 116.682 119.300 0.061 0.000 2.446 42 C HA 0.203 4.665 4.460 0.002 0.000 0.279 42 C C 1.744 176.782 174.990 0.079 0.000 1.366 42 C CA 0.305 59.367 59.018 0.072 0.000 1.763 42 C CB -1.157 26.616 27.740 0.056 0.000 1.929 42 C HN 0.599 nan 8.230 nan 0.000 0.509 43 K N 1.068 121.510 120.400 0.070 0.000 2.161 43 K HA 0.103 4.425 4.320 0.002 0.000 0.205 43 K C 1.036 177.687 176.600 0.085 0.000 1.035 43 K CA 1.455 57.784 56.287 0.069 0.000 0.970 43 K CB -0.005 32.526 32.500 0.052 0.000 0.866 43 K HN 0.659 nan 8.250 nan 0.000 0.461 44 T N -1.507 113.095 114.554 0.081 0.000 2.930 44 T HA 0.722 5.073 4.350 0.002 0.000 0.290 44 T C -0.042 174.712 174.700 0.090 0.000 1.052 44 T CA -0.868 61.285 62.100 0.087 0.000 1.017 44 T CB 2.277 71.186 68.868 0.067 0.000 1.137 44 T HN 0.217 nan 8.240 nan 0.000 0.511 45 G N -0.110 108.749 108.800 0.098 0.000 2.660 45 G HA2 0.610 4.572 3.960 0.002 0.000 0.290 45 G HA3 0.610 4.572 3.960 0.002 0.000 0.290 45 G C -1.420 173.526 174.900 0.077 0.000 1.432 45 G CA -0.822 44.327 45.100 0.081 0.000 0.807 45 G HN 0.850 nan 8.290 nan 0.000 0.485 46 T N 0.859 115.463 114.554 0.083 0.000 2.848 46 T HA 0.633 4.985 4.350 0.002 0.000 0.285 46 T C -0.394 174.332 174.700 0.045 0.000 0.995 46 T CA -0.311 61.805 62.100 0.027 0.000 0.970 46 T CB 1.169 70.051 68.868 0.024 0.000 0.976 46 T HN 0.440 nan 8.240 nan 0.000 0.441 47 L N 2.847 124.012 121.223 -0.097 0.000 2.362 47 L HA 0.711 5.052 4.340 0.002 0.000 0.271 47 L C -1.214 175.535 176.870 -0.202 0.000 1.002 47 L CA -1.016 53.795 54.840 -0.049 0.000 0.818 47 L CB 1.600 43.656 42.059 -0.005 0.000 1.298 47 L HN 0.557 nan 8.230 nan 0.000 0.420 48 F N 0.626 120.626 119.950 0.084 0.000 2.493 48 F HA 0.837 5.366 4.527 0.002 0.000 0.329 48 F C 0.602 176.427 175.800 0.042 0.000 1.126 48 F CA -0.419 57.629 58.000 0.079 0.000 0.937 48 F CB 2.343 41.411 39.000 0.112 0.000 1.146 48 F HN 0.560 nan 8.300 nan 0.000 0.442 49 G N 1.689 110.614 108.800 0.209 0.000 2.349 49 G HA2 0.298 4.260 3.960 0.002 0.000 0.294 49 G HA3 0.298 4.260 3.960 0.002 0.000 0.294 49 G C -2.361 172.622 174.900 0.138 0.000 1.380 49 G CA -0.929 44.252 45.100 0.134 0.000 0.811 49 G HN 0.429 nan 8.290 nan 0.000 0.519 50 D N -0.254 120.213 120.400 0.111 0.000 2.350 50 D HA 0.124 4.765 4.640 0.002 0.000 0.249 50 D C 1.229 177.645 176.300 0.193 0.000 1.119 50 D CA -0.559 53.522 54.000 0.135 0.000 0.886 50 D CB 0.737 41.589 40.800 0.085 0.000 1.195 50 D HN 0.432 nan 8.370 nan 0.000 0.437 51 W N 3.913 125.222 121.300 0.015 0.000 2.325 51 W HA -0.315 4.346 4.660 0.002 0.000 0.299 51 W C 1.419 177.950 176.519 0.019 0.000 1.215 51 W CA 1.115 58.469 57.345 0.016 0.000 1.244 51 W CB 0.094 29.564 29.460 0.016 0.000 1.140 51 W HN 0.592 nan 8.180 nan 0.000 0.523 52 A N 0.135 122.961 122.820 0.009 0.000 2.076 52 A HA -0.227 4.095 4.320 0.002 0.000 0.220 52 A C 1.517 179.026 177.584 -0.125 0.000 1.160 52 A CA 2.069 54.046 52.037 -0.100 0.000 0.653 52 A CB -0.666 18.325 19.000 -0.016 0.000 0.801 52 A HN 0.313 nan 8.150 nan 0.000 0.455 53 D N -1.196 119.158 120.400 -0.077 0.000 2.394 53 D HA 0.059 4.700 4.640 0.002 0.000 0.226 53 D C 1.973 178.237 176.300 -0.061 0.000 0.990 53 D CA 0.862 54.826 54.000 -0.059 0.000 0.902 53 D CB -0.031 40.753 40.800 -0.028 0.000 1.038 53 D HN 0.228 nan 8.370 nan 0.000 0.499 54 V N 1.551 121.425 119.914 -0.067 0.000 2.407 54 V HA -0.153 3.968 4.120 0.002 0.000 0.245 54 V C 2.490 178.459 176.094 -0.208 0.000 1.041 54 V CA 1.266 63.562 62.300 -0.006 0.000 1.040 54 V CB -0.310 31.608 31.823 0.159 0.000 0.671 54 V HN 0.089 nan 8.190 nan 0.000 0.455 55 K N 0.788 120.750 120.400 -0.731 0.000 2.009 55 K HA -0.162 4.160 4.320 0.002 0.000 0.210 55 K C -0.125 176.215 176.600 -0.434 0.000 1.049 55 K CA 2.015 57.697 56.287 -1.008 0.000 0.929 55 K CB -1.024 30.486 32.500 -1.649 0.000 0.714 55 K HN 0.442 nan 8.250 nan 0.000 0.440 56 P HA -0.127 nan 4.420 nan 0.000 0.222 56 P C 1.319 178.555 177.300 -0.106 0.000 1.153 56 P CA 0.865 63.866 63.100 -0.166 0.000 0.798 56 P CB -0.140 31.487 31.700 -0.122 0.000 0.796 57 F N 1.284 121.119 119.950 -0.191 0.000 2.102 57 F HA -0.156 4.372 4.527 0.002 0.000 0.298 57 F C 2.126 177.820 175.800 -0.177 0.000 1.105 57 F CA 1.403 59.304 58.000 -0.165 0.000 1.239 57 F CB -1.052 37.868 39.000 -0.133 0.000 0.991 57 F HN -0.300 nan 8.300 nan 0.000 0.474 58 L N 0.059 121.075 121.223 -0.345 0.000 2.046 58 L HA -0.197 4.144 4.340 0.002 0.000 0.208 58 L C 2.503 179.184 176.870 -0.316 0.000 1.077 58 L CA 1.798 56.384 54.840 -0.424 0.000 0.747 58 L CB -0.716 41.148 42.059 -0.325 0.000 0.896 58 L HN 0.189 nan 8.230 nan 0.000 0.432 59 E N 0.445 120.510 120.200 -0.225 0.000 2.047 59 E HA -0.198 4.153 4.350 0.002 0.000 0.191 59 E C 2.115 178.606 176.600 -0.180 0.000 0.987 59 E CA 1.495 57.805 56.400 -0.151 0.000 0.799 59 E CB -0.141 29.489 29.700 -0.116 0.000 0.752 59 E HN 0.352 nan 8.360 nan 0.000 0.449 60 A N 0.511 123.196 122.820 -0.224 0.000 1.978 60 A HA -0.146 4.176 4.320 0.002 0.000 0.220 60 A C 1.631 179.056 177.584 -0.265 0.000 1.170 60 A CA 1.640 53.550 52.037 -0.212 0.000 0.636 60 A CB -0.404 18.482 19.000 -0.190 0.000 0.810 60 A HN 0.314 nan 8.150 nan 0.000 0.448 61 N N -0.373 118.081 118.700 -0.409 0.000 2.273 61 N HA 0.015 4.756 4.740 0.002 0.000 0.231 61 N C 0.979 176.332 175.510 -0.262 0.000 1.134 61 N CA 0.458 53.266 53.050 -0.403 0.000 0.856 61 N CB 0.351 38.428 38.487 -0.684 0.000 1.068 61 N HN 0.761 nan 8.380 nan 0.000 0.510 62 K N 0.803 121.096 120.400 -0.178 0.000 2.209 62 K HA -0.104 4.217 4.320 0.002 0.000 0.204 62 K C 0.770 177.338 176.600 -0.054 0.000 1.048 62 K CA 1.259 57.496 56.287 -0.082 0.000 0.940 62 K CB 0.049 32.523 32.500 -0.043 0.000 0.729 62 K HN -0.037 nan 8.250 nan 0.000 0.451 63 E N 0.938 121.096 120.200 -0.070 0.000 2.358 63 E HA -0.003 4.348 4.350 0.002 0.000 0.195 63 E C 1.309 177.883 176.600 -0.043 0.000 1.010 63 E CA 0.796 57.167 56.400 -0.048 0.000 0.856 63 E CB 0.280 29.950 29.700 -0.050 0.000 0.795 63 E HN 0.373 nan 8.360 nan 0.000 0.504 64 K N -0.216 120.146 120.400 -0.063 0.000 2.335 64 K HA 0.228 4.549 4.320 0.002 0.000 0.195 64 K C 0.255 176.844 176.600 -0.018 0.000 1.058 64 K CA 0.150 56.408 56.287 -0.047 0.000 0.988 64 K CB 0.769 33.222 32.500 -0.079 0.000 0.880 64 K HN 0.078 nan 8.250 nan 0.000 0.513 65 I N 2.186 122.743 120.570 -0.021 0.000 2.312 65 I HA 0.019 4.190 4.170 0.002 0.000 0.291 65 I C 1.515 177.673 176.117 0.068 0.000 1.031 65 I CA -0.035 61.289 61.300 0.041 0.000 1.293 65 I CB 1.222 39.250 38.000 0.046 0.000 1.403 65 I HN 0.173 nan 8.210 nan 0.000 0.484 66 E N 3.837 124.079 120.200 0.071 0.000 2.076 66 E HA -0.100 4.251 4.350 0.002 0.000 0.190 66 E C -0.108 176.518 176.600 0.044 0.000 0.979 66 E CA 1.015 57.443 56.400 0.047 0.000 0.807 66 E CB 0.524 30.247 29.700 0.038 0.000 0.761 66 E HN 0.663 nan 8.360 nan 0.000 0.454 67 D N -2.146 118.301 120.400 0.078 0.000 2.663 67 D HA 0.224 4.865 4.640 0.002 0.000 0.233 67 D C -1.693 174.688 176.300 0.134 0.000 1.240 67 D CA -0.510 53.503 54.000 0.021 0.000 0.774 67 D CB 1.109 41.899 40.800 -0.016 0.000 1.443 67 D HN 0.059 nan 8.370 nan 0.000 0.441 68 Y N -0.982 119.342 120.300 0.040 0.000 2.670 68 Y HA 0.770 5.322 4.550 0.002 0.000 0.334 68 Y C -1.925 173.997 175.900 0.037 0.000 1.185 68 Y CA -1.017 57.113 58.100 0.051 0.000 1.053 68 Y CB 0.914 39.423 38.460 0.082 0.000 1.298 68 Y HN 0.133 nan 8.280 nan 0.000 0.459 69 V N 2.072 122.152 119.914 0.277 0.000 2.686 69 V HA 0.615 4.737 4.120 0.002 0.000 0.306 69 V C -1.057 175.159 176.094 0.203 0.000 1.065 69 V CA -0.853 61.540 62.300 0.155 0.000 0.894 69 V CB 1.814 33.669 31.823 0.054 0.000 1.004 69 V HN 0.745 nan 8.190 nan 0.000 0.424 70 V N 4.081 124.091 119.914 0.160 0.000 2.417 70 V HA 0.498 4.619 4.120 0.002 0.000 0.291 70 V C -0.177 175.897 176.094 -0.034 0.000 1.024 70 V CA -0.622 61.716 62.300 0.065 0.000 0.861 70 V CB 1.743 33.580 31.823 0.023 0.000 0.985 70 V HN 0.928 nan 8.190 nan 0.000 0.436 71 E N 4.192 124.359 120.200 -0.057 0.000 2.179 71 E HA 0.512 4.863 4.350 0.002 0.000 0.275 71 E C -0.652 175.893 176.600 -0.092 0.000 0.945 71 E CA -0.558 55.800 56.400 -0.070 0.000 0.792 71 E CB 2.028 31.696 29.700 -0.053 0.000 1.125 71 E HN 0.697 nan 8.360 nan 0.000 0.397 72 N N 2.038 120.676 118.700 -0.102 0.000 2.504 72 N HA 0.064 4.805 4.740 0.002 0.000 0.268 72 N C -1.055 174.399 175.510 -0.094 0.000 1.184 72 N CA -0.187 52.795 53.050 -0.114 0.000 0.875 72 N CB 2.108 40.478 38.487 -0.195 0.000 1.630 72 N HN 0.477 nan 8.380 nan 0.000 0.486 73 D N 1.276 121.625 120.400 -0.085 0.000 2.415 73 D HA 0.420 5.061 4.640 0.002 0.000 0.269 73 D C -0.641 175.612 176.300 -0.078 0.000 1.099 73 D CA 0.473 54.425 54.000 -0.080 0.000 0.865 73 D CB 0.913 41.656 40.800 -0.095 0.000 1.359 73 D HN 0.686 nan 8.370 nan 0.000 0.506 74 A N -0.191 122.583 122.820 -0.077 0.000 2.606 74 A HA 0.786 5.107 4.320 0.002 0.000 0.293 74 A C -1.369 176.191 177.584 -0.040 0.000 1.082 74 A CA -0.726 51.276 52.037 -0.059 0.000 0.685 74 A CB 1.835 20.789 19.000 -0.076 0.000 1.284 74 A HN 0.004 nan 8.150 nan 0.000 0.408 75 R N 0.890 121.380 120.500 -0.018 0.000 2.513 75 R HA 0.550 4.891 4.340 0.002 0.000 0.301 75 R C -0.265 176.046 176.300 0.019 0.000 0.968 75 R CA 0.146 56.247 56.100 0.001 0.000 0.872 75 R CB -0.142 30.156 30.300 -0.003 0.000 1.177 75 R HN 0.892 nan 8.270 nan 0.000 0.444 76 N N 1.187 119.908 118.700 0.034 0.000 2.708 76 N HA -0.245 4.496 4.740 0.002 0.000 0.249 76 N C -1.171 174.356 175.510 0.028 0.000 1.097 76 N CA 1.129 54.199 53.050 0.035 0.000 0.710 76 N CB -0.521 37.987 38.487 0.034 0.000 1.032 76 N HN 0.536 nan 8.380 nan 0.000 0.551 77 S N -0.840 114.874 115.700 0.024 0.000 2.489 77 S HA 0.627 5.098 4.470 0.002 0.000 0.277 77 S C 0.973 175.590 174.600 0.029 0.000 1.230 77 S CA 0.084 58.301 58.200 0.029 0.000 1.053 77 S CB 1.436 64.646 63.200 0.016 0.000 0.955 77 S HN 0.358 nan 8.310 nan 0.000 0.488 78 A N 5.531 128.371 122.820 0.033 0.000 1.993 78 A HA 0.416 4.737 4.320 0.002 0.000 0.207 78 A C 0.609 178.209 177.584 0.026 0.000 1.224 78 A CA 0.066 52.110 52.037 0.012 0.000 0.749 78 A CB -0.243 18.750 19.000 -0.011 0.000 0.884 78 A HN 0.789 nan 8.150 nan 0.000 0.467 79 I N 2.427 123.044 120.570 0.078 0.000 2.379 79 I HA 0.194 4.366 4.170 0.002 0.000 0.290 79 I C -2.289 173.967 176.117 0.231 0.000 1.063 79 I CA -1.804 59.581 61.300 0.142 0.000 1.351 79 I CB 0.924 39.025 38.000 0.168 0.000 1.410 79 I HN 0.108 nan 8.210 nan 0.000 0.505 80 P HA 0.109 nan 4.420 nan 0.000 0.270 80 P C -0.590 176.963 177.300 0.422 0.000 1.223 80 P CA -0.121 63.136 63.100 0.262 0.000 0.785 80 P CB 0.423 32.252 31.700 0.215 0.000 0.923 81 F N 0.198 120.181 119.950 0.055 0.000 2.370 81 F HA 0.303 4.832 4.527 0.003 0.000 0.319 81 F C 0.675 176.494 175.800 0.032 0.000 1.129 81 F CA -0.936 57.087 58.000 0.040 0.000 1.109 81 F CB -0.011 39.005 39.000 0.028 0.000 1.262 81 F HN 0.085 nan 8.300 nan 0.000 0.534 82 L N 2.240 123.534 121.223 0.118 0.000 2.367 82 L HA 0.164 4.506 4.340 0.002 0.000 0.275 82 L C -0.168 176.745 176.870 0.072 0.000 1.129 82 L CA -0.206 54.665 54.840 0.051 0.000 0.839 82 L CB -0.007 42.038 42.059 -0.024 0.000 1.133 82 L HN 0.431 nan 8.230 nan 0.000 0.453 83 D N 3.948 124.379 120.400 0.051 0.000 2.358 83 D HA 0.057 4.698 4.640 0.002 0.000 0.258 83 D C 0.763 177.076 176.300 0.023 0.000 1.223 83 D CA 0.360 54.384 54.000 0.039 0.000 0.886 83 D CB 0.643 41.459 40.800 0.027 0.000 1.120 83 D HN 0.587 nan 8.370 nan 0.000 0.482 84 L N 3.491 124.729 121.223 0.026 0.000 2.567 84 L HA 0.097 4.439 4.340 0.002 0.000 0.225 84 L C 2.139 179.014 176.870 0.008 0.000 1.119 84 L CA 0.087 54.935 54.840 0.015 0.000 0.871 84 L CB 0.020 42.092 42.059 0.021 0.000 1.036 84 L HN 0.324 nan 8.230 nan 0.000 0.459 85 K N 0.219 120.623 120.400 0.008 0.000 2.148 85 K HA -0.090 4.231 4.320 0.002 0.000 0.204 85 K C 0.621 177.221 176.600 0.000 0.000 1.050 85 K CA 0.994 57.283 56.287 0.004 0.000 0.942 85 K CB 0.101 32.602 32.500 0.001 0.000 0.724 85 K HN 0.295 nan 8.250 nan 0.000 0.446 86 D N 0.366 120.766 120.400 -0.001 0.000 2.395 86 D HA 0.113 4.754 4.640 0.002 0.000 0.213 86 D C 0.270 176.567 176.300 -0.005 0.000 1.110 86 D CA 0.084 54.082 54.000 -0.003 0.000 0.835 86 D CB 0.464 41.262 40.800 -0.004 0.000 0.965 86 D HN 0.129 nan 8.370 nan 0.000 0.505 87 I N 1.672 122.239 120.570 -0.005 0.000 2.556 87 I HA -0.032 4.139 4.170 0.002 0.000 0.284 87 I C 1.077 177.189 176.117 -0.007 0.000 1.114 87 I CA -0.214 61.081 61.300 -0.008 0.000 1.418 87 I CB 0.473 38.467 38.000 -0.010 0.000 1.394 87 I HN -0.303 nan 8.210 nan 0.000 0.552 88 N N 5.981 124.675 118.700 -0.009 0.000 3.254 88 N HA 0.368 5.110 4.740 0.002 0.000 0.308 88 N C -0.682 174.823 175.510 -0.009 0.000 1.281 88 N CA 0.082 53.128 53.050 -0.008 0.000 1.212 88 N CB -0.222 38.260 38.487 -0.008 0.000 1.478 88 N HN 0.753 nan 8.380 nan 0.000 0.548 89 A N 0.697 123.513 122.820 -0.007 0.000 2.511 89 A HA 0.577 4.898 4.320 0.002 0.000 0.293 89 A C -1.147 176.435 177.584 -0.004 0.000 1.098 89 A CA -0.887 51.146 52.037 -0.007 0.000 0.643 89 A CB 1.013 20.005 19.000 -0.013 0.000 1.302 89 A HN 0.370 nan 8.150 nan 0.000 0.446 90 R N 0.254 120.752 120.500 -0.003 0.000 2.310 90 R HA 0.686 5.027 4.340 0.002 0.000 0.324 90 R C -1.937 174.363 176.300 0.001 0.000 0.955 90 R CA -0.362 55.738 56.100 0.000 0.000 0.830 90 R CB 0.523 30.824 30.300 0.002 0.000 1.154 90 R HN 0.530 nan 8.270 nan 0.000 0.458 91 I N 3.762 124.334 120.570 0.003 0.000 2.418 91 I HA 0.253 4.425 4.170 0.002 0.000 0.287 91 I C -0.148 175.975 176.117 0.010 0.000 1.008 91 I CA -0.544 60.758 61.300 0.005 0.000 1.104 91 I CB 1.823 39.825 38.000 0.003 0.000 1.264 91 I HN 0.468 nan 8.210 nan 0.000 0.438 92 E N 6.189 126.396 120.200 0.012 0.000 2.318 92 E HA 0.387 4.738 4.350 0.002 0.000 0.265 92 E C -2.288 174.324 176.600 0.020 0.000 1.069 92 E CA -1.800 54.609 56.400 0.015 0.000 0.893 92 E CB 0.288 29.997 29.700 0.014 0.000 1.076 92 E HN 0.233 nan 8.360 nan 0.000 0.414 93 P HA 0.092 nan 4.420 nan 0.000 0.268 93 P C 0.627 177.946 177.300 0.031 0.000 1.204 93 P CA 0.688 63.804 63.100 0.027 0.000 0.768 93 P CB 0.439 32.152 31.700 0.022 0.000 0.842 94 G N 1.406 110.232 108.800 0.042 0.000 2.217 94 G HA2 -0.183 3.778 3.960 0.002 0.000 0.246 94 G HA3 -0.183 3.778 3.960 0.002 0.000 0.246 94 G C 0.451 175.381 174.900 0.050 0.000 0.990 94 G CA -0.027 45.101 45.100 0.046 0.000 0.627 94 G HN 0.862 nan 8.290 nan 0.000 0.522 95 A N 0.309 123.154 122.820 0.040 0.000 2.477 95 A HA 0.632 4.954 4.320 0.002 0.000 0.246 95 A C 0.335 177.945 177.584 0.043 0.000 1.078 95 A CA 0.431 52.484 52.037 0.026 0.000 0.770 95 A CB 0.201 19.206 19.000 0.009 0.000 1.011 95 A HN 0.990 nan 8.150 nan 0.000 0.494 96 L N 3.354 124.581 121.223 0.008 0.000 2.316 96 L HA 0.535 4.877 4.340 0.002 0.000 0.280 96 L C -0.776 175.920 176.870 -0.290 0.000 1.006 96 L CA 0.087 54.911 54.840 -0.028 0.000 0.836 96 L CB 1.010 43.121 42.059 0.087 0.000 1.221 96 L HN 0.568 nan 8.230 nan 0.000 0.418 97 I N 3.230 123.498 120.570 -0.503 0.000 2.468 97 I HA 0.402 4.573 4.170 0.002 0.000 0.285 97 I C 0.010 175.747 176.117 -0.634 0.000 1.039 97 I CA -0.478 60.570 61.300 -0.420 0.000 1.074 97 I CB 1.992 39.879 38.000 -0.188 0.000 1.228 97 I HN 0.576 nan 8.210 nan 0.000 0.436 98 R N 3.288 123.470 120.500 -0.529 0.000 2.577 98 R HA 0.256 4.597 4.340 0.002 0.000 0.269 98 R C 0.264 176.472 176.300 -0.153 0.000 1.084 98 R CA -0.663 55.202 56.100 -0.391 0.000 1.163 98 R CB 0.760 30.928 30.300 -0.219 0.000 1.100 98 R HN 0.471 nan 8.270 nan 0.000 0.547 99 E N 1.981 122.171 120.200 -0.017 0.000 2.458 99 E HA -0.115 4.237 4.350 0.002 0.000 0.264 99 E C -0.109 176.427 176.600 -0.108 0.000 1.097 99 E CA 0.644 57.031 56.400 -0.021 0.000 0.973 99 E CB 0.401 30.142 29.700 0.068 0.000 0.963 99 E HN 0.387 nan 8.360 nan 0.000 0.451 100 K N -1.291 119.008 120.400 -0.167 0.000 3.129 100 K HA -0.152 4.170 4.320 0.002 0.000 0.273 100 K C -0.625 175.903 176.600 -0.121 0.000 1.123 100 K CA 0.356 56.530 56.287 -0.188 0.000 0.800 100 K CB -2.431 29.899 32.500 -0.283 0.000 1.238 100 K HN 0.216 nan 8.250 nan 0.000 0.492 101 V N 1.214 121.067 119.914 -0.101 0.000 2.483 101 V HA 0.255 4.376 4.120 0.002 0.000 0.295 101 V C 0.560 176.611 176.094 -0.072 0.000 1.035 101 V CA -0.631 61.618 62.300 -0.086 0.000 0.896 101 V CB 2.097 33.863 31.823 -0.094 0.000 0.986 101 V HN 0.073 nan 8.190 nan 0.000 0.447 102 E N 4.582 124.744 120.200 -0.063 0.000 2.133 102 E HA 0.509 4.860 4.350 0.002 0.000 0.274 102 E C -1.073 175.498 176.600 -0.049 0.000 0.930 102 E CA -0.296 56.072 56.400 -0.053 0.000 0.770 102 E CB 2.316 31.986 29.700 -0.049 0.000 1.104 102 E HN 0.493 nan 8.360 nan 0.000 0.403 103 I N 2.302 122.845 120.570 -0.044 0.000 2.382 103 I HA 0.284 4.455 4.170 0.002 0.000 0.285 103 I C 0.850 176.944 176.117 -0.038 0.000 1.007 103 I CA -0.624 60.652 61.300 -0.040 0.000 1.142 103 I CB 1.779 39.757 38.000 -0.036 0.000 1.289 103 I HN 0.401 nan 8.210 nan 0.000 0.453 104 G N 4.119 112.893 108.800 -0.043 0.000 2.621 104 G HA2 0.175 4.137 3.960 0.002 0.000 0.271 104 G HA3 0.175 4.137 3.960 0.002 0.000 0.271 104 G C -0.433 174.443 174.900 -0.040 0.000 1.236 104 G CA -0.506 44.567 45.100 -0.045 0.000 0.958 104 G HN 0.505 nan 8.290 nan 0.000 0.512 105 D N 0.059 120.436 120.400 -0.037 0.000 2.425 105 D HA 0.231 4.873 4.640 0.002 0.000 0.247 105 D C 0.557 176.844 176.300 -0.021 0.000 1.147 105 D CA 0.503 54.489 54.000 -0.024 0.000 0.879 105 D CB 1.090 41.881 40.800 -0.015 0.000 1.179 105 D HN 0.259 nan 8.370 nan 0.000 0.456 106 Q N -0.821 118.972 119.800 -0.011 0.000 2.481 106 Q HA -0.213 4.128 4.340 0.002 0.000 0.272 106 Q C -0.485 175.511 176.000 -0.007 0.000 1.157 106 Q CA 0.894 56.696 55.803 -0.003 0.000 0.935 106 Q CB -1.709 27.036 28.738 0.011 0.000 1.338 106 Q HN 0.621 nan 8.270 nan 0.000 0.494 107 A N -0.852 121.957 122.820 -0.019 0.000 2.366 107 A HA 0.588 4.909 4.320 0.002 0.000 0.249 107 A C 0.022 177.602 177.584 -0.006 0.000 1.084 107 A CA -0.011 52.015 52.037 -0.018 0.000 0.794 107 A CB 0.946 19.929 19.000 -0.028 0.000 1.034 107 A HN 0.240 nan 8.150 nan 0.000 0.491 108 V N 3.456 123.371 119.914 0.001 0.000 2.444 108 V HA 0.361 4.482 4.120 0.002 0.000 0.294 108 V C -0.265 175.836 176.094 0.011 0.000 1.022 108 V CA -0.445 61.859 62.300 0.007 0.000 0.850 108 V CB 0.947 32.776 31.823 0.010 0.000 0.992 108 V HN 0.687 nan 8.190 nan 0.000 0.426 113 A N 0.505 123.328 122.820 0.004 0.000 2.507 113 A HA 0.624 4.945 4.320 0.002 0.000 0.235 113 A C -0.055 177.518 177.584 -0.018 0.000 1.070 113 A CA 0.533 52.566 52.037 -0.008 0.000 0.768 113 A CB 0.076 19.070 19.000 -0.010 0.000 1.011 113 A HN 0.510 nan 8.150 nan 0.000 0.502 114 I N 1.840 122.392 120.570 -0.030 0.000 2.439 114 I HA 0.277 4.449 4.170 0.002 0.000 0.285 114 I C -0.890 175.186 176.117 -0.069 0.000 1.021 114 I CA -0.052 61.219 61.300 -0.048 0.000 1.091 114 I CB 1.477 39.461 38.000 -0.027 0.000 1.242 114 I HN 0.426 nan 8.210 nan 0.000 0.439 115 L N 5.541 126.699 121.223 -0.109 0.000 2.294 115 L HA 0.470 4.811 4.340 0.002 0.000 0.283 115 L C -0.114 176.676 176.870 -0.133 0.000 1.015 115 L CA -0.576 54.200 54.840 -0.108 0.000 0.831 115 L CB 1.116 43.113 42.059 -0.104 0.000 1.217 115 L HN 0.539 nan 8.230 nan 0.000 0.420 116 N N 2.403 121.048 118.700 -0.093 0.000 2.424 116 N HA 0.255 4.997 4.740 0.002 0.000 0.257 116 N C -0.144 175.322 175.510 -0.075 0.000 1.250 116 N CA -0.364 52.638 53.050 -0.081 0.000 0.946 116 N CB 1.198 39.657 38.487 -0.047 0.000 1.175 116 N HN 0.572 nan 8.380 nan 0.000 0.477 117 I N 0.741 121.279 120.570 -0.053 0.000 2.906 117 I HA -0.022 4.149 4.170 0.002 0.000 0.302 117 I C 1.293 177.382 176.117 -0.046 0.000 1.220 117 I CA 1.556 62.832 61.300 -0.040 0.000 1.441 117 I CB -0.302 37.708 38.000 0.016 0.000 1.336 117 I HN 0.870 nan 8.210 nan 0.000 0.565 118 G N 4.565 113.328 108.800 -0.062 0.000 2.213 118 G HA2 -0.228 3.734 3.960 0.002 0.000 0.236 118 G HA3 -0.228 3.734 3.960 0.002 0.000 0.236 118 G C 0.422 175.289 174.900 -0.056 0.000 0.991 118 G CA 0.035 45.100 45.100 -0.058 0.000 0.629 118 G HN 1.253 nan 8.290 nan 0.000 0.517 119 A N -0.154 122.631 122.820 -0.059 0.000 2.498 119 A HA 0.587 4.908 4.320 0.002 0.000 0.239 119 A C 0.336 177.888 177.584 -0.054 0.000 1.068 119 A CA 0.916 52.920 52.037 -0.055 0.000 0.766 119 A CB 0.807 19.772 19.000 -0.059 0.000 1.003 119 A HN 1.235 nan 8.150 nan 0.000 0.497 120 V N 3.291 123.176 119.914 -0.047 0.000 2.531 120 V HA 0.424 4.546 4.120 0.002 0.000 0.301 120 V C -0.502 175.565 176.094 -0.044 0.000 1.034 120 V CA -0.461 61.812 62.300 -0.046 0.000 0.865 120 V CB 1.729 33.527 31.823 -0.041 0.000 0.995 120 V HN 0.654 nan 8.190 nan 0.000 0.424 121 V N 4.025 123.912 119.914 -0.045 0.000 2.409 121 V HA 0.670 4.791 4.120 0.002 0.000 0.291 121 V C 0.832 176.894 176.094 -0.053 0.000 1.020 121 V CA -0.348 61.925 62.300 -0.045 0.000 0.848 121 V CB 1.587 33.386 31.823 -0.039 0.000 0.990 121 V HN 0.940 nan 8.190 nan 0.000 0.430 122 G N 3.001 111.762 108.800 -0.064 0.000 2.634 122 G HA2 0.517 4.478 3.960 0.002 0.000 0.255 122 G HA3 0.517 4.478 3.960 0.002 0.000 0.255 122 G C 0.359 175.186 174.900 -0.121 0.000 1.205 122 G CA 0.008 45.055 45.100 -0.089 0.000 0.884 122 G HN 1.159 nan 8.290 nan 0.000 0.549 123 A N -0.827 121.900 122.820 -0.154 0.000 2.567 123 A HA 0.486 4.808 4.320 0.002 0.000 0.240 123 A C 1.716 179.124 177.584 -0.293 0.000 1.053 123 A CA 1.224 53.154 52.037 -0.178 0.000 0.755 123 A CB -0.534 18.374 19.000 -0.153 0.000 0.978 123 A HN 2.617 nan 8.150 nan 0.000 0.507 124 G N 2.345 111.061 108.800 -0.141 0.000 2.166 124 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 124 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 124 G C 0.553 175.442 174.900 -0.019 0.000 0.986 124 G CA 0.910 45.985 45.100 -0.042 0.000 0.683 124 G HN 1.105 nan 8.290 nan 0.000 0.527 131 A N 0.311 123.123 122.820 -0.014 0.000 2.466 131 A HA 0.615 4.936 4.320 0.002 0.000 0.238 131 A C -0.065 177.505 177.584 -0.023 0.000 1.074 131 A CA 0.288 52.311 52.037 -0.023 0.000 0.774 131 A CB 0.831 19.813 19.000 -0.030 0.000 1.015 131 A HN 0.815 nan 8.150 nan 0.000 0.498 132 V N 3.018 122.916 119.914 -0.026 0.000 2.443 132 V HA 0.307 4.428 4.120 0.002 0.000 0.293 132 V C -0.885 175.191 176.094 -0.031 0.000 1.021 132 V CA -0.352 61.932 62.300 -0.027 0.000 0.848 132 V CB 1.208 33.019 31.823 -0.021 0.000 0.998 132 V HN 0.680 nan 8.190 nan 0.000 0.424 133 L N 4.932 126.133 121.223 -0.037 0.000 2.262 133 L HA 0.660 5.001 4.340 0.002 0.000 0.288 133 L C 1.038 177.885 176.870 -0.040 0.000 1.035 133 L CA 0.589 55.406 54.840 -0.039 0.000 0.820 133 L CB 1.137 43.170 42.059 -0.043 0.000 1.204 133 L HN 0.744 nan 8.230 nan 0.000 0.424 134 G N 2.139 110.919 108.800 -0.033 0.000 2.684 134 G HA2 0.361 4.322 3.960 0.002 0.000 0.255 134 G HA3 0.361 4.322 3.960 0.002 0.000 0.255 134 G C 0.380 175.260 174.900 -0.034 0.000 1.219 134 G CA -0.221 44.861 45.100 -0.031 0.000 0.901 134 G HN 0.798 nan 8.290 nan 0.000 0.548 135 G N -1.311 107.471 108.800 -0.030 0.000 2.265 135 G HA2 0.285 4.247 3.960 0.002 0.000 0.240 135 G HA3 0.285 4.247 3.960 0.002 0.000 0.240 135 G C 0.805 175.683 174.900 -0.037 0.000 1.270 135 G CA 0.275 45.356 45.100 -0.032 0.000 0.901 135 G HN 0.905 nan 8.290 nan 0.000 0.507 136 R N -0.316 120.160 120.500 -0.040 0.000 4.016 136 R HA -0.228 4.114 4.340 0.002 0.000 0.385 136 R C 1.180 177.457 176.300 -0.038 0.000 1.158 136 R CA 0.737 56.812 56.100 -0.042 0.000 1.117 136 R CB -2.008 28.265 30.300 -0.045 0.000 1.635 136 R HN 1.070 nan 8.270 nan 0.000 0.560 137 A N 1.238 124.036 122.820 -0.038 0.000 2.548 137 A HA 0.270 4.591 4.320 0.002 0.000 0.247 137 A C 0.390 177.952 177.584 -0.036 0.000 1.067 137 A CA 0.815 52.831 52.037 -0.035 0.000 0.757 137 A CB 0.315 19.294 19.000 -0.035 0.000 0.996 137 A HN 0.164 nan 8.150 nan 0.000 0.504 138 T N 3.135 117.670 114.554 -0.032 0.000 2.809 138 T HA 0.495 4.846 4.350 0.002 0.000 0.296 138 T C -0.421 174.260 174.700 -0.031 0.000 1.015 138 T CA -0.297 61.784 62.100 -0.032 0.000 0.954 138 T CB 0.885 69.735 68.868 -0.029 0.000 0.950 138 T HN 0.448 nan 8.240 nan 0.000 0.450 139 V N 2.889 122.783 119.914 -0.033 0.000 2.459 139 V HA 0.732 4.854 4.120 0.002 0.000 0.295 139 V C 1.045 177.117 176.094 -0.037 0.000 1.029 139 V CA -0.783 61.498 62.300 -0.031 0.000 0.874 139 V CB 1.712 33.519 31.823 -0.027 0.000 0.985 139 V HN 0.949 nan 8.190 nan 0.000 0.438 140 G N 3.242 112.022 108.800 -0.034 0.000 2.489 140 G HA2 0.300 4.262 3.960 0.002 0.000 0.271 140 G HA3 0.300 4.262 3.960 0.002 0.000 0.271 140 G C -0.212 174.645 174.900 -0.070 0.000 1.427 140 G CA -0.703 44.371 45.100 -0.043 0.000 1.057 140 G HN 0.652 nan 8.290 nan 0.000 0.532 141 K N -0.371 119.970 120.400 -0.099 0.000 2.218 141 K HA 0.291 4.613 4.320 0.002 0.000 0.276 141 K C -0.387 176.108 176.600 -0.175 0.000 1.022 141 K CA -0.257 55.876 56.287 -0.257 0.000 0.946 141 K CB 0.578 32.877 32.500 -0.336 0.000 1.000 141 K HN 0.697 nan 8.250 nan 0.000 0.468 142 H N -1.506 117.569 119.070 0.008 0.000 2.791 142 H HA -0.184 4.373 4.556 0.002 0.000 0.302 142 H C -0.574 174.768 175.328 0.024 0.000 1.198 142 H CA -0.060 55.994 56.048 0.011 0.000 1.145 142 H CB -2.087 27.680 29.762 0.008 0.000 1.385 142 H HN 0.456 nan 8.280 nan 0.000 0.409 143 C N 0.117 119.466 119.300 0.082 0.000 2.362 143 C HA 0.379 4.841 4.460 0.002 0.000 0.363 143 C C 1.071 176.148 174.990 0.144 0.000 1.220 143 C CA -0.438 58.633 59.018 0.088 0.000 2.379 143 C CB 0.994 28.758 27.740 0.041 0.000 2.351 143 C HN 0.695 nan 8.230 nan 0.000 0.582 144 H N 1.978 121.057 119.070 0.016 0.000 2.708 144 H HA 0.398 4.955 4.556 0.002 0.000 0.320 144 H C -1.089 174.240 175.328 0.001 0.000 0.991 144 H CA -0.700 55.354 56.048 0.010 0.000 1.243 144 H CB 0.494 30.264 29.762 0.014 0.000 1.446 144 H HN 0.455 nan 8.280 nan 0.000 0.502 145 I N 5.122 125.651 120.570 -0.067 0.000 2.291 145 I HA 0.142 4.313 4.170 0.002 0.000 0.290 145 I C 1.377 177.323 176.117 -0.284 0.000 1.050 145 I CA -0.088 61.123 61.300 -0.148 0.000 1.245 145 I CB 0.341 38.307 38.000 -0.057 0.000 1.405 145 I HN 0.685 nan 8.210 nan 0.000 0.478 146 G N 4.717 113.290 108.800 -0.379 0.000 2.614 146 G HA2 0.339 4.301 3.960 0.002 0.000 0.239 146 G HA3 0.339 4.301 3.960 0.002 0.000 0.239 146 G C 0.351 175.159 174.900 -0.154 0.000 1.240 146 G CA -0.347 44.537 45.100 -0.359 0.000 0.842 146 G HN 0.821 nan 8.290 nan 0.000 0.584 147 A N -0.235 122.532 122.820 -0.089 0.000 2.565 147 A HA 0.484 4.805 4.320 0.002 0.000 0.237 147 A C 1.804 179.366 177.584 -0.037 0.000 1.053 147 A CA 1.378 53.393 52.037 -0.036 0.000 0.755 147 A CB -0.479 18.516 19.000 -0.008 0.000 0.980 147 A HN 2.660 nan 8.150 nan 0.000 0.506 148 G N 2.032 110.816 108.800 -0.027 0.000 2.212 148 G HA2 -0.252 3.710 3.960 0.002 0.000 0.266 148 G HA3 -0.252 3.710 3.960 0.002 0.000 0.266 148 G C 0.578 175.461 174.900 -0.029 0.000 0.978 148 G CA 0.781 45.868 45.100 -0.023 0.000 0.632 148 G HN 1.264 nan 8.290 nan 0.000 0.537 149 T N 0.923 115.452 114.554 -0.042 0.000 2.928 149 T HA 0.416 4.767 4.350 0.002 0.000 0.305 149 T C 0.459 175.138 174.700 -0.035 0.000 1.035 149 T CA 0.300 62.373 62.100 -0.044 0.000 1.145 149 T CB 1.915 70.746 68.868 -0.062 0.000 0.963 149 T HN 0.456 nan 8.240 nan 0.000 0.545 150 V N 5.764 125.660 119.914 -0.030 0.000 2.370 150 V HA 0.344 4.465 4.120 0.002 0.000 0.283 150 V C 0.086 176.164 176.094 -0.027 0.000 1.023 150 V CA -0.723 61.562 62.300 -0.026 0.000 0.857 150 V CB 1.149 32.960 31.823 -0.020 0.000 0.985 150 V HN 0.690 nan 8.190 nan 0.000 0.443 151 L N 4.957 126.162 121.223 -0.029 0.000 2.255 151 L HA 0.604 4.945 4.340 0.002 0.000 0.289 151 L C 0.851 177.706 176.870 -0.026 0.000 1.046 151 L CA -0.409 54.414 54.840 -0.028 0.000 0.816 151 L CB 1.241 43.282 42.059 -0.031 0.000 1.197 151 L HN 0.742 nan 8.230 nan 0.000 0.427 152 A N 2.832 125.639 122.820 -0.023 0.000 2.520 152 A HA 0.437 4.758 4.320 0.002 0.000 0.235 152 A C 0.726 178.296 177.584 -0.023 0.000 1.065 152 A CA 0.305 52.329 52.037 -0.021 0.000 0.764 152 A CB 0.214 19.203 19.000 -0.018 0.000 1.002 152 A HN 0.785 nan 8.150 nan 0.000 0.502 153 G N -0.636 108.151 108.800 -0.022 0.000 2.425 153 G HA2 0.520 4.481 3.960 0.002 0.000 0.302 153 G HA3 0.520 4.481 3.960 0.002 0.000 0.302 153 G C -0.801 174.083 174.900 -0.025 0.000 1.159 153 G CA -0.325 44.760 45.100 -0.024 0.000 0.865 153 G HN 1.080 nan 8.290 nan 0.000 0.515 154 V N 3.554 123.449 119.914 -0.030 0.000 2.516 154 V HA 0.179 4.300 4.120 0.002 0.000 0.271 154 V C 0.334 176.401 176.094 -0.045 0.000 0.992 154 V CA -0.572 61.707 62.300 -0.036 0.000 0.857 154 V CB 0.818 32.619 31.823 -0.037 0.000 1.047 154 V HN 0.665 nan 8.190 nan 0.000 0.455 155 I N 2.247 122.793 120.570 -0.041 0.000 2.512 155 I HA 0.162 4.333 4.170 0.002 0.000 0.247 155 I C 1.100 177.174 176.117 -0.070 0.000 1.094 155 I CA 0.942 62.213 61.300 -0.049 0.000 1.427 155 I CB 0.048 38.031 38.000 -0.028 0.000 1.149 155 I HN 0.761 nan 8.210 nan 0.000 0.438 156 E N 2.315 122.482 120.200 -0.055 0.000 2.207 156 E HA 0.504 4.856 4.350 0.002 0.000 0.270 156 E C -2.581 173.989 176.600 -0.050 0.000 0.927 156 E CA -2.237 54.126 56.400 -0.061 0.000 0.799 156 E CB 0.143 29.820 29.700 -0.038 0.000 1.172 156 E HN -0.020 nan 8.360 nan 0.000 0.404 157 P HA 0.191 nan 4.420 nan 0.000 0.277 157 P C -1.997 175.221 177.300 -0.136 0.000 1.240 157 P CA -1.753 61.304 63.100 -0.072 0.000 0.798 157 P CB 0.344 32.021 31.700 -0.038 0.000 0.979 158 P HA -0.113 nan 4.420 nan 0.000 0.226 158 P C 1.091 178.189 177.300 -0.337 0.000 1.153 158 P CA 1.063 63.887 63.100 -0.460 0.000 0.777 158 P CB -0.153 30.900 31.700 -1.079 0.000 0.794 159 S N -1.261 114.347 115.700 -0.154 0.000 2.527 159 S HA 0.233 4.705 4.470 0.002 0.000 0.222 159 S C 1.175 175.763 174.600 -0.019 0.000 0.985 159 S CA -0.122 58.071 58.200 -0.012 0.000 0.921 159 S CB -0.746 62.491 63.200 0.062 0.000 0.772 159 S HN 0.161 nan 8.310 nan 0.000 0.529 160 A N 1.533 124.325 122.820 -0.047 0.000 2.371 160 A HA 0.729 5.051 4.320 0.002 0.000 0.257 160 A C 0.552 178.116 177.584 -0.033 0.000 1.089 160 A CA -0.141 51.876 52.037 -0.032 0.000 0.794 160 A CB -0.047 18.931 19.000 -0.036 0.000 1.029 160 A HN 0.787 nan 8.150 nan 0.000 0.488 161 A N 3.787 126.595 122.820 -0.021 0.000 2.401 161 A HA 0.615 4.936 4.320 0.002 0.000 0.259 161 A C -1.980 175.589 177.584 -0.025 0.000 1.103 161 A CA -1.228 50.797 52.037 -0.019 0.000 0.789 161 A CB -0.302 18.690 19.000 -0.012 0.000 1.035 161 A HN 0.696 nan 8.150 nan 0.000 0.491 162 P HA 0.268 nan 4.420 nan 0.000 0.279 162 P C -0.300 176.985 177.300 -0.024 0.000 1.276 162 P CA -0.483 62.600 63.100 -0.028 0.000 0.801 162 P CB 0.501 32.182 31.700 -0.031 0.000 1.127 163 V N 0.618 120.517 119.914 -0.025 0.000 2.557 163 V HA -0.011 4.111 4.120 0.002 0.000 0.301 163 V C 0.501 176.580 176.094 -0.025 0.000 1.026 163 V CA 0.584 62.869 62.300 -0.024 0.000 1.137 163 V CB 0.333 32.140 31.823 -0.026 0.000 0.917 163 V HN 0.187 nan 8.190 nan 0.000 0.484 164 V N 6.758 126.658 119.914 -0.023 0.000 2.407 164 V HA 0.435 4.556 4.120 0.002 0.000 0.291 164 V C -0.225 175.854 176.094 -0.025 0.000 1.018 164 V CA -0.566 61.719 62.300 -0.024 0.000 0.842 164 V CB 1.722 33.532 31.823 -0.021 0.000 0.996 164 V HN 0.585 nan 8.190 nan 0.000 0.426 165 I N 4.181 124.736 120.570 -0.026 0.000 2.312 165 I HA 0.443 4.614 4.170 0.002 0.000 0.290 165 I C 0.721 176.822 176.117 -0.026 0.000 1.008 165 I CA -0.347 60.937 61.300 -0.027 0.000 1.226 165 I CB 1.117 39.102 38.000 -0.025 0.000 1.371 165 I HN 0.664 nan 8.210 nan 0.000 0.468 166 E N 4.334 124.516 120.200 -0.030 0.000 2.405 166 E HA 0.150 4.501 4.350 0.002 0.000 0.253 166 E C -0.087 176.501 176.600 -0.019 0.000 1.257 166 E CA -0.696 55.687 56.400 -0.028 0.000 0.960 166 E CB 0.668 30.344 29.700 -0.039 0.000 1.077 166 E HN 0.414 nan 8.360 nan 0.000 0.512 167 N N 1.492 120.188 118.700 -0.007 0.000 2.395 167 N HA -0.060 4.681 4.740 0.002 0.000 0.246 167 N C -0.306 175.224 175.510 0.034 0.000 1.246 167 N CA 0.489 53.553 53.050 0.022 0.000 0.879 167 N CB 0.246 38.764 38.487 0.051 0.000 1.098 167 N HN 0.510 nan 8.380 nan 0.000 0.444 168 E N -2.086 118.158 120.200 0.074 0.000 2.971 168 E HA -0.171 4.181 4.350 0.002 0.000 0.278 168 E C -0.920 175.711 176.600 0.052 0.000 1.009 168 E CA 0.298 56.748 56.400 0.084 0.000 0.862 168 E CB -1.298 28.454 29.700 0.087 0.000 1.436 168 E HN 0.248 nan 8.360 nan 0.000 0.434 169 V N 0.819 120.753 119.914 0.034 0.000 2.649 169 V HA 0.265 4.386 4.120 0.002 0.000 0.292 169 V C 0.608 176.729 176.094 0.045 0.000 1.055 169 V CA -0.394 61.917 62.300 0.018 0.000 1.023 169 V CB 1.691 33.510 31.823 -0.007 0.000 0.992 169 V HN 0.032 nan 8.190 nan 0.000 0.480 170 V N 6.436 126.374 119.914 0.039 0.000 2.384 170 V HA 0.495 4.616 4.120 0.002 0.000 0.287 170 V C -0.194 175.896 176.094 -0.007 0.000 1.020 170 V CA -0.351 61.979 62.300 0.049 0.000 0.850 170 V CB 1.507 33.380 31.823 0.083 0.000 0.987 170 V HN 0.639 nan 8.190 nan 0.000 0.436 171 I N 3.886 124.420 120.570 -0.060 0.000 2.406 171 I HA 0.538 4.709 4.170 0.002 0.000 0.290 171 I C 1.095 177.136 176.117 -0.126 0.000 0.999 171 I CA -0.332 60.921 61.300 -0.078 0.000 1.124 171 I CB 1.791 39.747 38.000 -0.073 0.000 1.289 171 I HN 0.715 nan 8.210 nan 0.000 0.441 172 G N 3.958 112.711 108.800 -0.080 0.000 2.716 172 G HA2 0.418 4.379 3.960 0.002 0.000 0.251 172 G HA3 0.418 4.379 3.960 0.002 0.000 0.251 172 G C 0.128 174.977 174.900 -0.085 0.000 1.224 172 G CA -0.383 44.671 45.100 -0.076 0.000 0.891 172 G HN 0.796 nan 8.290 nan 0.000 0.561 173 A N 0.107 122.887 122.820 -0.066 0.000 2.498 173 A HA 0.369 4.690 4.320 0.002 0.000 0.239 173 A C 1.138 178.699 177.584 -0.039 0.000 1.068 173 A CA 0.370 52.375 52.037 -0.053 0.000 0.766 173 A CB -0.146 18.835 19.000 -0.031 0.000 1.003 173 A HN 1.048 nan 8.150 nan 0.000 0.497 174 N N -1.557 117.121 118.700 -0.036 0.000 2.708 174 N HA -0.191 4.551 4.740 0.002 0.000 0.251 174 N C 0.211 175.706 175.510 -0.026 0.000 1.123 174 N CA 1.227 54.261 53.050 -0.026 0.000 0.739 174 N CB -1.682 36.794 38.487 -0.018 0.000 1.113 174 N HN 1.165 nan 8.380 nan 0.000 0.561 175 A N -0.624 122.176 122.820 -0.033 0.000 2.296 175 A HA 0.656 4.978 4.320 0.002 0.000 0.264 175 A C 0.369 177.937 177.584 -0.028 0.000 1.097 175 A CA -0.096 51.923 52.037 -0.029 0.000 0.811 175 A CB 1.028 20.008 19.000 -0.034 0.000 1.072 175 A HN 0.082 nan 8.150 nan 0.000 0.495 176 V N 0.615 120.514 119.914 -0.023 0.000 2.638 176 V HA 0.418 4.539 4.120 0.002 0.000 0.306 176 V C -0.746 175.335 176.094 -0.021 0.000 1.052 176 V CA -0.484 61.803 62.300 -0.022 0.000 0.885 176 V CB 1.769 33.582 31.823 -0.017 0.000 0.999 176 V HN 0.635 nan 8.190 nan 0.000 0.424 177 V N 5.978 125.878 119.914 -0.023 0.000 2.357 177 V HA 0.447 4.569 4.120 0.002 0.000 0.284 177 V C 0.183 176.265 176.094 -0.020 0.000 1.018 177 V CA -0.440 61.847 62.300 -0.022 0.000 0.841 177 V CB 1.463 33.272 31.823 -0.024 0.000 0.991 177 V HN 0.634 nan 8.190 nan 0.000 0.437 178 L N 2.775 123.987 121.223 -0.017 0.000 2.475 178 L HA 0.343 4.685 4.340 0.002 0.000 0.253 178 L C 0.651 177.511 176.870 -0.017 0.000 1.198 178 L CA -0.682 54.148 54.840 -0.016 0.000 0.814 178 L CB 0.535 42.586 42.059 -0.013 0.000 1.134 178 L HN 0.598 nan 8.230 nan 0.000 0.478 179 E N 0.744 120.934 120.200 -0.016 0.000 2.529 179 E HA 0.151 4.502 4.350 0.002 0.000 0.259 179 E C 0.869 177.459 176.600 -0.017 0.000 0.966 179 E CA 1.226 57.615 56.400 -0.017 0.000 0.937 179 E CB 0.095 29.785 29.700 -0.017 0.000 0.923 179 E HN 0.749 nan 8.360 nan 0.000 0.468 180 G N 1.684 110.473 108.800 -0.018 0.000 2.205 180 G HA2 -0.299 3.662 3.960 0.002 0.000 0.261 180 G HA3 -0.299 3.662 3.960 0.002 0.000 0.261 180 G C 0.345 175.236 174.900 -0.016 0.000 0.980 180 G CA 0.140 45.230 45.100 -0.017 0.000 0.632 180 G HN 0.462 nan 8.290 nan 0.000 0.533 181 V N 1.449 121.354 119.914 -0.017 0.000 2.637 181 V HA 0.440 4.561 4.120 0.002 0.000 0.296 181 V C 0.989 177.072 176.094 -0.019 0.000 1.046 181 V CA 0.213 62.503 62.300 -0.016 0.000 1.066 181 V CB 1.439 33.252 31.823 -0.017 0.000 0.968 181 V HN 0.528 nan 8.190 nan 0.000 0.483 182 R N 3.835 124.324 120.500 -0.018 0.000 2.338 182 R HA 0.616 4.957 4.340 0.002 0.000 0.317 182 R C -1.550 174.735 176.300 -0.025 0.000 0.968 182 R CA -0.499 55.588 56.100 -0.021 0.000 0.849 182 R CB 1.602 31.891 30.300 -0.019 0.000 1.128 182 R HN 0.529 nan 8.270 nan 0.000 0.448 183 V N 4.378 124.274 119.914 -0.029 0.000 2.370 183 V HA 0.400 4.522 4.120 0.002 0.000 0.283 183 V C 0.920 176.985 176.094 -0.048 0.000 1.023 183 V CA -0.635 61.644 62.300 -0.035 0.000 0.857 183 V CB 1.326 33.129 31.823 -0.033 0.000 0.985 183 V HN 0.975 nan 8.190 nan 0.000 0.443 184 G N 2.956 111.719 108.800 -0.062 0.000 2.594 184 G HA2 0.241 4.203 3.960 0.002 0.000 0.243 184 G HA3 0.241 4.203 3.960 0.002 0.000 0.243 184 G C 0.013 174.827 174.900 -0.144 0.000 1.229 184 G CA -0.292 44.752 45.100 -0.093 0.000 0.843 184 G HN 0.820 nan 8.290 nan 0.000 0.578 185 E N -0.146 119.946 120.200 -0.180 0.000 2.608 185 E HA 0.232 4.583 4.350 0.002 0.000 0.259 185 E C 1.492 177.856 176.600 -0.394 0.000 0.951 185 E CA 1.028 57.300 56.400 -0.214 0.000 0.945 185 E CB -0.089 29.508 29.700 -0.171 0.000 0.916 185 E HN 1.074 nan 8.360 nan 0.000 0.477 186 G N 2.469 111.161 108.800 -0.179 0.000 2.168 186 G HA2 -0.340 3.621 3.960 0.002 0.000 0.263 186 G HA3 -0.340 3.621 3.960 0.002 0.000 0.263 186 G C 0.304 175.168 174.900 -0.060 0.000 0.977 186 G CA 0.237 45.288 45.100 -0.082 0.000 0.659 186 G HN 0.847 nan 8.290 nan 0.000 0.533 187 A N -0.840 121.920 122.820 -0.100 0.000 2.366 187 A HA 0.700 5.021 4.320 0.002 0.000 0.249 187 A C 0.364 177.943 177.584 -0.008 0.000 1.084 187 A CA 0.480 52.490 52.037 -0.045 0.000 0.794 187 A CB 1.077 20.043 19.000 -0.057 0.000 1.034 187 A HN 1.193 nan 8.150 nan 0.000 0.491 188 V N 1.978 121.895 119.914 0.004 0.000 2.487 188 V HA 0.372 4.494 4.120 0.002 0.000 0.298 188 V C -0.352 175.741 176.094 -0.002 0.000 1.028 188 V CA -0.557 61.748 62.300 0.008 0.000 0.860 188 V CB 1.509 33.344 31.823 0.019 0.000 0.991 188 V HN 0.609 nan 8.190 nan 0.000 0.427 189 V N 4.355 124.263 119.914 -0.010 0.000 2.370 189 V HA 0.625 4.747 4.120 0.002 0.000 0.279 189 V C 0.795 176.880 176.094 -0.015 0.000 1.029 189 V CA -0.479 61.813 62.300 -0.015 0.000 0.870 189 V CB 1.413 33.222 31.823 -0.023 0.000 0.984 189 V HN 1.025 nan 8.190 nan 0.000 0.451 190 A N 4.505 127.319 122.820 -0.010 0.000 2.466 190 A HA 0.636 4.957 4.320 0.002 0.000 0.238 190 A C 0.968 178.542 177.584 -0.016 0.000 1.074 190 A CA 0.284 52.316 52.037 -0.009 0.000 0.774 190 A CB 0.147 19.145 19.000 -0.005 0.000 1.015 190 A HN 1.526 nan 8.150 nan 0.000 0.498 191 A N 0.714 123.524 122.820 -0.017 0.000 2.603 191 A HA 0.424 4.745 4.320 0.002 0.000 0.235 191 A C 1.767 179.342 177.584 -0.016 0.000 1.035 191 A CA 1.108 53.134 52.037 -0.019 0.000 0.755 191 A CB -0.941 18.051 19.000 -0.014 0.000 0.954 191 A HN 2.816 nan 8.150 nan 0.000 0.511 192 G N 0.661 109.450 108.800 -0.018 0.000 2.184 192 G HA2 0.109 4.070 3.960 0.002 0.000 0.264 192 G HA3 0.109 4.070 3.960 0.002 0.000 0.264 192 G C 0.654 175.546 174.900 -0.013 0.000 0.975 192 G CA 0.793 45.885 45.100 -0.014 0.000 0.642 192 G HN 2.314 nan 8.290 nan 0.000 0.536 193 A N -0.544 122.267 122.820 -0.015 0.000 2.407 193 A HA 0.655 4.977 4.320 0.002 0.000 0.248 193 A C 0.349 177.925 177.584 -0.014 0.000 1.082 193 A CA 0.467 52.496 52.037 -0.013 0.000 0.785 193 A CB 1.078 20.070 19.000 -0.013 0.000 1.020 193 A HN 1.150 nan 8.150 nan 0.000 0.489 194 V N 3.278 123.185 119.914 -0.012 0.000 2.350 194 V HA 0.257 4.378 4.120 0.002 0.000 0.285 194 V C -0.270 175.817 176.094 -0.012 0.000 1.014 194 V CA -0.485 61.807 62.300 -0.012 0.000 0.831 194 V CB 1.260 33.077 31.823 -0.010 0.000 1.000 194 V HN 0.595 nan 8.190 nan 0.000 0.433 195 V N 6.473 126.378 119.914 -0.014 0.000 2.368 195 V HA 0.132 4.253 4.120 0.002 0.000 0.266 195 V C 0.998 177.085 176.094 -0.013 0.000 1.045 195 V CA 0.129 62.421 62.300 -0.014 0.000 0.899 195 V CB 1.249 33.062 31.823 -0.017 0.000 1.006 195 V HN 0.809 nan 8.190 nan 0.000 0.470 196 V N 1.602 121.510 119.914 -0.010 0.000 3.644 196 V HA 0.352 4.473 4.120 0.002 0.000 0.267 196 V C 0.528 176.617 176.094 -0.009 0.000 1.277 196 V CA 0.563 62.858 62.300 -0.009 0.000 1.096 196 V CB -0.411 31.408 31.823 -0.007 0.000 0.828 196 V HN 0.916 nan 8.190 nan 0.000 0.446 197 E N -0.713 119.481 120.200 -0.009 0.000 2.429 197 E HA 0.346 4.698 4.350 0.002 0.000 0.276 197 E C -1.680 174.914 176.600 -0.011 0.000 0.953 197 E CA -1.003 55.392 56.400 -0.009 0.000 0.787 197 E CB 1.150 30.846 29.700 -0.007 0.000 1.307 197 E HN 0.055 nan 8.360 nan 0.000 0.458 198 D N 0.742 121.136 120.400 -0.011 0.000 2.571 198 D HA 0.075 4.716 4.640 0.002 0.000 0.231 198 D C -0.437 175.855 176.300 -0.013 0.000 1.133 198 D CA 0.357 54.349 54.000 -0.013 0.000 0.862 198 D CB 0.841 41.635 40.800 -0.011 0.000 1.179 198 D HN 0.210 nan 8.370 nan 0.000 0.474 199 V N 4.954 124.857 119.914 -0.018 0.000 2.347 199 V HA 0.251 4.373 4.120 0.002 0.000 0.280 199 V C -1.983 174.096 176.094 -0.025 0.000 1.021 199 V CA -1.664 60.625 62.300 -0.020 0.000 0.847 199 V CB 1.436 33.245 31.823 -0.024 0.000 0.990 199 V HN 0.436 nan 8.190 nan 0.000 0.444 200 P HA 0.138 nan 4.420 nan 0.000 0.267 200 P C -0.038 177.235 177.300 -0.044 0.000 1.200 200 P CA 0.023 63.112 63.100 -0.018 0.000 0.772 200 P CB 0.463 32.164 31.700 0.002 0.000 0.855 201 A N 2.898 125.673 122.820 -0.075 0.000 2.587 201 A HA -0.037 4.284 4.320 0.002 0.000 0.233 201 A C 0.190 177.681 177.584 -0.156 0.000 1.049 201 A CA 0.349 52.256 52.037 -0.217 0.000 0.754 201 A CB -1.282 17.584 19.000 -0.222 0.000 0.977 201 A HN 0.845 nan 8.150 nan 0.000 0.509 202 H N -0.599 118.475 119.070 0.007 0.000 2.713 202 H HA -0.158 4.400 4.556 0.002 0.000 0.311 202 H C 0.454 175.786 175.328 0.005 0.000 1.175 202 H CA 1.193 57.245 56.048 0.007 0.000 1.143 202 H CB -2.247 27.519 29.762 0.006 0.000 1.434 202 H HN 1.089 nan 8.280 nan 0.000 0.418 203 T N -3.092 111.492 114.554 0.050 0.000 2.924 203 T HA 0.711 5.063 4.350 0.002 0.000 0.291 203 T C -0.005 174.709 174.700 0.023 0.000 1.045 203 T CA -0.840 61.282 62.100 0.038 0.000 1.015 203 T CB 2.478 71.359 68.868 0.022 0.000 1.103 203 T HN 0.078 nan 8.240 nan 0.000 0.496 204 V N 2.561 122.488 119.914 0.021 0.000 2.394 204 V HA 0.630 4.751 4.120 0.002 0.000 0.282 204 V C 0.346 176.445 176.094 0.007 0.000 1.031 204 V CA -0.721 61.588 62.300 0.014 0.000 0.881 204 V CB 0.995 32.828 31.823 0.016 0.000 0.982 204 V HN 0.988 nan 8.190 nan 0.000 0.451 205 V N 2.138 122.052 119.914 0.001 0.000 2.715 205 V HA 1.076 5.197 4.120 0.002 0.000 0.310 205 V C -0.149 175.943 176.094 -0.003 0.000 1.054 205 V CA -0.564 61.735 62.300 -0.001 0.000 0.928 205 V CB 1.542 33.362 31.823 -0.005 0.000 1.007 205 V HN 1.208 nan 8.190 nan 0.000 0.437 206 A N 2.125 124.943 122.820 -0.002 0.000 2.572 206 A HA 1.062 5.383 4.320 0.002 0.000 0.295 206 A C 0.084 177.665 177.584 -0.004 0.000 1.072 206 A CA -0.126 51.909 52.037 -0.003 0.000 0.691 206 A CB 1.302 20.301 19.000 -0.001 0.000 1.291 206 A HN 2.907 nan 8.150 nan 0.000 0.404 207 G N -1.455 107.343 108.800 -0.005 0.000 2.479 207 G HA2 0.412 4.373 3.960 0.002 0.000 0.686 207 G HA3 0.412 4.373 3.960 0.002 0.000 0.686 207 G C -1.174 173.722 174.900 -0.006 0.000 1.295 207 G CA -0.235 44.862 45.100 -0.004 0.000 0.922 207 G HN 1.771 nan 8.290 nan 0.000 0.582 208 V N 3.091 123.002 119.914 -0.005 0.000 2.340 208 V HA 0.506 4.628 4.120 0.002 0.000 0.277 208 V C -1.172 174.920 176.094 -0.004 0.000 1.017 208 V CA -0.738 61.559 62.300 -0.005 0.000 0.820 208 V CB 0.927 32.747 31.823 -0.005 0.000 1.028 208 V HN 0.875 nan 8.190 nan 0.000 0.436 209 P HA 0.485 nan 4.420 nan 0.000 0.274 209 P C -0.224 177.073 177.300 -0.005 0.000 1.237 209 P CA -0.249 62.848 63.100 -0.005 0.000 0.793 209 P CB 1.175 32.873 31.700 -0.005 0.000 0.977 210 A N 2.170 124.986 122.820 -0.006 0.000 2.425 210 A HA 0.392 4.713 4.320 0.002 0.000 0.249 210 A C 0.224 177.805 177.584 -0.004 0.000 1.084 210 A CA 0.087 52.121 52.037 -0.006 0.000 0.781 210 A CB -0.118 18.877 19.000 -0.008 0.000 1.019 210 A HN 0.581 nan 8.150 nan 0.000 0.490 211 K N 0.586 120.985 120.400 -0.003 0.000 2.482 211 K HA 0.534 4.855 4.320 0.002 0.000 0.257 211 K C -1.155 175.445 176.600 -0.000 0.000 0.969 211 K CA -0.728 55.558 56.287 -0.001 0.000 0.842 211 K CB 2.277 34.777 32.500 -0.001 0.000 1.359 211 K HN 0.418 nan 8.250 nan 0.000 0.441 212 V N 3.942 123.857 119.914 0.001 0.000 2.529 212 V HA 0.038 4.159 4.120 0.002 0.000 0.292 212 V C 1.019 177.116 176.094 0.005 0.000 1.028 212 V CA 0.429 62.732 62.300 0.004 0.000 1.074 212 V CB 0.125 31.951 31.823 0.006 0.000 0.958 212 V HN 0.740 nan 8.190 nan 0.000 0.481 213 I N 1.147 121.720 120.570 0.006 0.000 4.288 213 I HA 0.522 4.694 4.170 0.002 0.000 0.331 213 I C 0.554 176.676 176.117 0.009 0.000 1.322 213 I CA 0.234 61.538 61.300 0.006 0.000 1.149 213 I CB 0.322 38.325 38.000 0.005 0.000 1.112 213 I HN 0.493 nan 8.210 nan 0.000 0.403 214 K N 1.469 121.877 120.400 0.012 0.000 2.598 214 K HA 0.350 4.671 4.320 0.002 0.000 0.271 214 K C -1.536 175.077 176.600 0.022 0.000 0.947 214 K CA -0.513 55.783 56.287 0.015 0.000 0.854 214 K CB 2.199 34.708 32.500 0.015 0.000 1.401 214 K HN 0.087 nan 8.250 nan 0.000 0.415 215 Q N 3.817 123.630 119.800 0.023 0.000 2.290 215 Q HA 0.412 4.754 4.340 0.002 0.000 0.259 215 Q C -0.062 175.959 176.000 0.035 0.000 0.941 215 Q CA -0.580 55.243 55.803 0.034 0.000 0.912 215 Q CB 1.395 30.151 28.738 0.030 0.000 1.244 215 Q HN 0.503 nan 8.270 nan 0.000 0.441 216 I N 0.000 120.603 120.570 0.055 0.000 2.984 216 I HA 0.000 4.171 4.170 0.002 0.000 0.288 216 I CA 0.000 61.328 61.300 0.047 0.000 1.566 216 I CB 0.000 38.035 38.000 0.058 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494