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 2j7v_1_C DATA FIRST_RESID 6 DATA SEQUENCE APTSTLPPER PLTNLQQQIQ QLVSRQPNLT AGLYFFNLDS GASLNVGGDQ DATA SEQUENCE VFPAASTIKF PILVAFFKAV DEGRVTLQER LTMRPDLIAP EAGTLQYQKP DATA SEQUENCE NSQYAALEVA ELMITISDNT ATNMIIDRLG GAAELNQQFQ EWGLENTVIN DATA SEQUENCE NPLPDMKGTN TTSPRDLATL MLKIGQGEIL SPRSRDRLLD IMRRTVTNTL DATA SEQUENCE LPAGLGKGAT IAHKTGDIGI VVGDAGMVDM PNGQRYVAAM MVKRPYNDPR DATA SEQUENCE GSELIRQVSR MVYQAFEKLS 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.590 177.584 0.010 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 P HA 0.143 nan 4.420 nan 0.000 0.204 7 P C 1.126 178.432 177.300 0.010 0.000 1.214 7 P CA 2.393 65.498 63.100 0.008 0.000 0.902 7 P CB -0.774 30.930 31.700 0.007 0.000 0.733 8 T N -0.900 113.660 114.554 0.011 0.000 3.160 8 T HA 0.087 4.438 4.350 0.001 0.000 0.257 8 T C 1.211 175.921 174.700 0.018 0.000 1.147 8 T CA 0.282 62.390 62.100 0.013 0.000 1.064 8 T CB -0.531 68.344 68.868 0.012 0.000 0.949 8 T HN 0.097 nan 8.240 nan 0.000 0.526 9 S N 1.602 117.313 115.700 0.019 0.000 2.305 9 S HA 0.294 4.765 4.470 0.001 0.000 0.239 9 S C 0.946 175.562 174.600 0.028 0.000 1.259 9 S CA -0.390 57.825 58.200 0.025 0.000 0.998 9 S CB -0.036 63.178 63.200 0.023 0.000 0.967 9 S HN 0.385 nan 8.310 nan 0.000 0.469 10 T N 1.540 116.113 114.554 0.032 0.000 3.504 10 T HA 0.348 4.699 4.350 0.001 0.000 0.286 10 T C -0.540 174.192 174.700 0.054 0.000 1.530 10 T CA -0.610 61.511 62.100 0.036 0.000 1.652 10 T CB -0.892 67.991 68.868 0.025 0.000 0.895 10 T HN 0.194 nan 8.240 nan 0.000 0.674 11 L N 4.983 126.254 121.223 0.079 0.000 2.628 11 L HA 0.217 4.558 4.340 0.001 0.000 0.292 11 L C -1.371 175.584 176.870 0.143 0.000 1.250 11 L CA -0.689 54.235 54.840 0.140 0.000 0.892 11 L CB -0.187 41.983 42.059 0.186 0.000 1.138 11 L HN 0.474 nan 8.230 nan 0.000 0.502 12 P HA 0.248 nan 4.420 nan 0.000 0.274 12 P C -2.684 174.752 177.300 0.227 0.000 1.246 12 P CA -1.294 61.898 63.100 0.154 0.000 0.795 12 P CB -0.213 31.549 31.700 0.103 0.000 1.006 13 P HA 0.157 nan 4.420 nan 0.000 0.274 13 P C -0.278 177.153 177.300 0.218 0.000 1.231 13 P CA -0.101 63.075 63.100 0.127 0.000 0.790 13 P CB 0.629 32.375 31.700 0.078 0.000 0.951 14 E N 1.449 121.753 120.200 0.174 0.000 2.465 14 E HA -0.011 4.340 4.350 0.001 0.000 0.260 14 E C -0.061 176.643 176.600 0.173 0.000 0.980 14 E CA 0.547 57.096 56.400 0.248 0.000 0.927 14 E CB 0.121 29.911 29.700 0.151 0.000 0.934 14 E HN 0.244 nan 8.360 nan 0.000 0.459 15 R N 4.473 125.075 120.500 0.170 0.000 2.363 15 R HA 0.252 4.593 4.340 0.001 0.000 0.297 15 R C -2.520 173.836 176.300 0.093 0.000 1.208 15 R CA -1.962 54.198 56.100 0.100 0.000 1.121 15 R CB 1.002 31.341 30.300 0.064 0.000 1.124 15 R HN 0.303 nan 8.270 nan 0.000 0.561 16 P HA -0.077 nan 4.420 nan 0.000 0.262 16 P C -0.494 176.836 177.300 0.051 0.000 1.182 16 P CA 0.190 63.335 63.100 0.075 0.000 0.761 16 P CB 0.626 32.367 31.700 0.068 0.000 0.795 17 L N 3.778 125.026 121.223 0.042 0.000 2.356 17 L HA 0.070 4.411 4.340 0.001 0.000 0.282 17 L C 1.530 178.401 176.870 0.002 0.000 1.132 17 L CA 0.005 54.856 54.840 0.018 0.000 0.923 17 L CB -0.293 41.770 42.059 0.007 0.000 1.278 17 L HN 0.462 nan 8.230 nan 0.000 0.436 18 T N 0.522 115.079 114.554 0.006 0.000 2.684 18 T HA -0.176 4.175 4.350 0.001 0.000 0.267 18 T C 1.678 176.372 174.700 -0.009 0.000 1.036 18 T CA 1.585 63.687 62.100 0.004 0.000 1.148 18 T CB -0.066 68.805 68.868 0.006 0.000 0.863 18 T HN 0.531 nan 8.240 nan 0.000 0.436 19 N N 1.094 119.784 118.700 -0.017 0.000 2.120 19 N HA -0.011 4.730 4.740 0.001 0.000 0.188 19 N C 1.728 177.213 175.510 -0.041 0.000 1.024 19 N CA 0.622 53.656 53.050 -0.026 0.000 0.852 19 N CB -0.651 37.819 38.487 -0.029 0.000 1.003 19 N HN 0.197 nan 8.380 nan 0.000 0.424 20 L N 1.770 122.958 121.223 -0.058 0.000 2.093 20 L HA -0.084 4.257 4.340 0.001 0.000 0.208 20 L C 2.157 178.984 176.870 -0.072 0.000 1.085 20 L CA 1.493 56.278 54.840 -0.091 0.000 0.755 20 L CB -0.523 41.450 42.059 -0.143 0.000 0.904 20 L HN 0.094 nan 8.230 nan 0.000 0.435 21 Q N -0.529 119.247 119.800 -0.039 0.000 2.061 21 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 21 Q C 2.224 178.218 176.000 -0.011 0.000 0.984 21 Q CA 2.234 58.030 55.803 -0.013 0.000 0.846 21 Q CB -0.323 28.421 28.738 0.011 0.000 0.902 21 Q HN 0.671 nan 8.270 nan 0.000 0.421 22 Q N 0.174 119.966 119.800 -0.013 0.000 2.079 22 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 22 Q C 2.201 178.190 176.000 -0.018 0.000 0.974 22 Q CA 1.100 56.898 55.803 -0.009 0.000 0.840 22 Q CB -0.027 28.706 28.738 -0.008 0.000 0.898 22 Q HN 0.427 nan 8.270 nan 0.000 0.430 23 Q N 0.200 119.981 119.800 -0.032 0.000 2.096 23 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 23 Q C 2.042 178.017 176.000 -0.041 0.000 0.982 23 Q CA 1.264 57.043 55.803 -0.041 0.000 0.850 23 Q CB -0.098 28.604 28.738 -0.060 0.000 0.901 23 Q HN 0.430 nan 8.270 nan 0.000 0.422 24 I N 0.056 120.597 120.570 -0.047 0.000 2.286 24 I HA -0.257 3.914 4.170 0.001 0.000 0.245 24 I C 2.543 178.656 176.117 -0.006 0.000 1.104 24 I CA 0.964 62.241 61.300 -0.039 0.000 1.397 24 I CB -0.153 37.812 38.000 -0.057 0.000 1.072 24 I HN 0.186 nan 8.210 nan 0.000 0.417 25 Q N 1.244 121.047 119.800 0.004 0.000 2.135 25 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 25 Q C 2.152 178.160 176.000 0.013 0.000 0.981 25 Q CA 1.870 57.685 55.803 0.019 0.000 0.856 25 Q CB -0.342 28.410 28.738 0.024 0.000 0.902 25 Q HN 0.499 nan 8.270 nan 0.000 0.425 26 Q N -0.391 119.411 119.800 0.003 0.000 2.002 26 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 26 Q C 2.039 178.039 176.000 -0.000 0.000 0.988 26 Q CA 1.868 57.671 55.803 -0.000 0.000 0.843 26 Q CB -0.424 28.309 28.738 -0.008 0.000 0.908 26 Q HN 0.507 nan 8.270 nan 0.000 0.420 27 L N 1.078 122.298 121.223 -0.007 0.000 2.013 27 L HA -0.181 4.160 4.340 0.001 0.000 0.212 27 L C 2.554 179.427 176.870 0.005 0.000 1.073 27 L CA 2.262 57.098 54.840 -0.007 0.000 0.753 27 L CB -0.864 41.185 42.059 -0.018 0.000 0.890 27 L HN 0.366 nan 8.230 nan 0.000 0.432 28 V N -2.467 117.455 119.914 0.014 0.000 2.427 28 V HA -0.166 3.955 4.120 0.001 0.000 0.248 28 V C 2.563 178.674 176.094 0.028 0.000 1.051 28 V CA 1.790 64.107 62.300 0.027 0.000 1.048 28 V CB -1.595 30.255 31.823 0.043 0.000 0.666 28 V HN 0.698 nan 8.190 nan 0.000 0.456 29 S N 1.263 116.976 115.700 0.023 0.000 2.399 29 S HA -0.177 4.294 4.470 0.001 0.000 0.231 29 S C 2.029 176.638 174.600 0.016 0.000 1.022 29 S CA 1.340 59.553 58.200 0.021 0.000 0.983 29 S CB -0.819 62.391 63.200 0.017 0.000 0.803 29 S HN 0.692 nan 8.310 nan 0.000 0.480 30 R N 0.879 121.386 120.500 0.012 0.000 2.346 30 R HA 0.196 4.536 4.340 0.001 0.000 0.199 30 R C -0.015 176.292 176.300 0.012 0.000 1.015 30 R CA 0.395 56.501 56.100 0.009 0.000 1.058 30 R CB -0.051 30.251 30.300 0.004 0.000 0.921 30 R HN 0.457 nan 8.270 nan 0.000 0.475 31 Q N 0.323 120.133 119.800 0.017 0.000 2.558 31 Q HA 0.176 4.517 4.340 0.001 0.000 0.252 31 Q C -1.922 174.093 176.000 0.025 0.000 1.015 31 Q CA -1.739 54.075 55.803 0.020 0.000 0.720 31 Q CB 1.876 30.627 28.738 0.021 0.000 1.215 31 Q HN 0.033 nan 8.270 nan 0.000 0.500 32 P HA -0.119 nan 4.420 nan 0.000 0.214 32 P C 0.142 177.458 177.300 0.028 0.000 1.162 32 P CA 1.184 64.298 63.100 0.023 0.000 0.874 32 P CB 0.346 32.057 31.700 0.019 0.000 0.784 33 N N -0.488 118.229 118.700 0.028 0.000 2.421 33 N HA 0.140 4.881 4.740 0.001 0.000 0.201 33 N C 0.122 175.656 175.510 0.040 0.000 1.198 33 N CA -0.177 52.893 53.050 0.032 0.000 0.838 33 N CB -0.247 38.259 38.487 0.032 0.000 1.011 33 N HN 0.192 nan 8.380 nan 0.000 0.463 34 L N -0.006 121.243 121.223 0.044 0.000 2.342 34 L HA 0.467 4.807 4.340 0.001 0.000 0.271 34 L C -0.227 176.688 176.870 0.074 0.000 1.008 34 L CA -0.720 54.155 54.840 0.058 0.000 0.818 34 L CB 2.075 44.164 42.059 0.051 0.000 1.296 34 L HN -0.111 nan 8.230 nan 0.000 0.427 35 T N 1.718 116.338 114.554 0.110 0.000 2.815 35 T HA 0.634 4.985 4.350 0.001 0.000 0.289 35 T C -0.307 174.546 174.700 0.256 0.000 1.000 35 T CA -0.462 61.726 62.100 0.147 0.000 0.958 35 T CB 1.577 70.511 68.868 0.111 0.000 0.944 35 T HN 0.652 nan 8.240 nan 0.000 0.442 36 A N 2.514 125.463 122.820 0.216 0.000 2.325 36 A HA 0.931 5.252 4.320 0.001 0.000 0.333 36 A C 0.314 178.061 177.584 0.273 0.000 1.155 36 A CA -0.776 51.372 52.037 0.186 0.000 0.814 36 A CB 1.126 20.184 19.000 0.098 0.000 1.206 36 A HN 0.944 nan 8.150 nan 0.000 0.482 37 G N 0.378 109.238 108.800 0.100 0.000 2.643 37 G HA2 0.701 4.662 3.960 0.001 0.000 0.305 37 G HA3 0.701 4.662 3.960 0.001 0.000 0.305 37 G C -1.133 173.749 174.900 -0.030 0.000 1.387 37 G CA -0.372 44.809 45.100 0.134 0.000 0.982 37 G HN 1.651 nan 8.290 nan 0.000 0.501 38 L N -0.088 121.195 121.223 0.099 0.000 2.518 38 L HA 0.897 5.238 4.340 0.001 0.000 0.257 38 L C -1.732 175.271 176.870 0.222 0.000 0.980 38 L CA -1.433 53.475 54.840 0.113 0.000 0.837 38 L CB 2.088 44.272 42.059 0.208 0.000 1.410 38 L HN 0.543 nan 8.230 nan 0.000 0.410 39 Y N 1.841 122.124 120.300 -0.029 0.000 2.401 39 Y HA 0.800 5.351 4.550 0.001 0.000 0.330 39 Y C -2.161 173.662 175.900 -0.129 0.000 1.071 39 Y CA -0.925 57.194 58.100 0.032 0.000 1.049 39 Y CB 1.780 40.245 38.460 0.009 0.000 1.239 39 Y HN 0.612 nan 8.280 nan 0.000 0.437 40 F N 6.923 126.606 119.950 -0.446 0.000 2.565 40 F HA 0.608 5.135 4.527 0.000 0.000 0.313 40 F C -1.409 174.230 175.800 -0.268 0.000 1.091 40 F CA -1.048 56.833 58.000 -0.199 0.000 0.915 40 F CB 2.059 41.014 39.000 -0.075 0.000 1.208 40 F HN 0.391 nan 8.300 nan 0.000 0.453 41 F N 3.670 123.620 119.950 0.001 0.000 2.607 41 F HA 0.393 4.920 4.527 0.001 0.000 0.322 41 F C -1.158 174.699 175.800 0.096 0.000 1.176 41 F CA -0.781 57.216 58.000 -0.005 0.000 0.977 41 F CB 1.150 40.137 39.000 -0.021 0.000 1.242 41 F HN 0.422 nan 8.300 nan 0.000 0.465 42 N N 6.103 124.354 118.700 -0.748 0.000 2.406 42 N HA 0.138 4.878 4.740 0.001 0.000 0.251 42 N C 0.557 175.399 175.510 -1.113 0.000 1.069 42 N CA -0.056 52.486 53.050 -0.846 0.000 0.947 42 N CB 1.180 38.969 38.487 -1.164 0.000 1.111 42 N HN 0.816 nan 8.380 nan 0.000 0.497 43 L N 3.023 123.849 121.223 -0.661 0.000 2.275 43 L HA -0.069 4.272 4.340 0.001 0.000 0.215 43 L C 1.718 178.420 176.870 -0.280 0.000 1.119 43 L CA 1.233 55.834 54.840 -0.398 0.000 0.790 43 L CB -0.140 41.867 42.059 -0.087 0.000 0.919 43 L HN 0.556 nan 8.230 nan 0.000 0.443 44 D N -1.668 118.547 120.400 -0.310 0.000 2.269 44 D HA -0.024 4.617 4.640 0.001 0.000 0.220 44 D C 2.154 178.325 176.300 -0.216 0.000 0.962 44 D CA 1.505 55.377 54.000 -0.213 0.000 0.884 44 D CB 0.147 40.834 40.800 -0.187 0.000 1.023 44 D HN 0.384 nan 8.370 nan 0.000 0.484 45 S N -0.552 114.964 115.700 -0.308 0.000 2.501 45 S HA 0.235 4.706 4.470 0.001 0.000 0.220 45 S C 1.850 176.331 174.600 -0.198 0.000 0.997 45 S CA 0.907 58.964 58.200 -0.240 0.000 0.919 45 S CB 0.636 63.669 63.200 -0.279 0.000 0.778 45 S HN 0.313 nan 8.310 nan 0.000 0.523 46 G N 1.320 109.929 108.800 -0.318 0.000 2.184 46 G HA2 -0.178 3.782 3.960 0.001 0.000 0.264 46 G HA3 -0.178 3.782 3.960 0.001 0.000 0.264 46 G C 0.343 175.211 174.900 -0.053 0.000 0.975 46 G CA 0.072 45.090 45.100 -0.137 0.000 0.642 46 G HN 1.377 nan 8.290 nan 0.000 0.536 47 A N 0.103 122.804 122.820 -0.197 0.000 2.540 47 A HA 0.607 4.928 4.320 0.001 0.000 0.239 47 A C 0.868 178.495 177.584 0.073 0.000 1.061 47 A CA 1.432 53.441 52.037 -0.047 0.000 0.758 47 A CB 0.215 19.178 19.000 -0.062 0.000 0.991 47 A HN 2.134 nan 8.150 nan 0.000 0.502 48 S N 1.549 117.347 115.700 0.164 0.000 2.564 48 S HA 0.787 5.257 4.470 0.001 0.000 0.274 48 S C -1.017 173.643 174.600 0.099 0.000 1.124 48 S CA -0.784 57.520 58.200 0.174 0.000 0.869 48 S CB 1.270 64.607 63.200 0.229 0.000 1.105 48 S HN 0.688 nan 8.310 nan 0.000 0.472 49 L N 2.355 123.613 121.223 0.058 0.000 2.439 49 L HA 0.601 4.942 4.340 0.001 0.000 0.270 49 L C -0.998 175.939 176.870 0.111 0.000 0.972 49 L CA -0.594 54.283 54.840 0.061 0.000 0.836 49 L CB 2.016 44.075 42.059 0.001 0.000 1.255 49 L HN 0.775 nan 8.230 nan 0.000 0.404 50 N N 3.011 121.800 118.700 0.148 0.000 2.549 50 N HA 0.389 5.130 4.740 0.001 0.000 0.281 50 N C -1.738 173.872 175.510 0.168 0.000 1.084 50 N CA -0.208 52.977 53.050 0.225 0.000 0.862 50 N CB 2.347 41.008 38.487 0.290 0.000 1.333 50 N HN 0.236 nan 8.380 nan 0.000 0.523 51 V N 2.365 122.381 119.914 0.170 0.000 2.305 51 V HA 0.482 4.603 4.120 0.001 0.000 0.275 51 V C 1.179 177.367 176.094 0.157 0.000 1.020 51 V CA -0.146 62.235 62.300 0.135 0.000 0.811 51 V CB 0.860 32.748 31.823 0.108 0.000 1.031 51 V HN 0.861 nan 8.190 nan 0.000 0.439 52 G N 3.830 112.722 108.800 0.154 0.000 2.179 52 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 52 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 52 G C 1.068 176.105 174.900 0.229 0.000 1.010 52 G CA 0.607 45.818 45.100 0.184 0.000 0.736 52 G HN 1.158 nan 8.290 nan 0.000 0.513 53 G N -0.475 108.447 108.800 0.203 0.000 2.470 53 G HA2 0.026 3.987 3.960 0.001 0.000 0.220 53 G HA3 0.026 3.987 3.960 0.001 0.000 0.220 53 G C 1.049 176.028 174.900 0.131 0.000 1.121 53 G CA 1.298 46.516 45.100 0.196 0.000 0.766 53 G HN 0.528 nan 8.290 nan 0.000 0.553 54 D N -0.233 120.237 120.400 0.116 0.000 2.349 54 D HA 0.061 4.701 4.640 0.001 0.000 0.214 54 D C 0.516 176.867 176.300 0.085 0.000 1.063 54 D CA 0.153 54.190 54.000 0.062 0.000 0.847 54 D CB 0.389 41.209 40.800 0.033 0.000 0.933 54 D HN 0.193 nan 8.370 nan 0.000 0.513 55 Q N 0.885 120.773 119.800 0.147 0.000 2.340 55 Q HA 0.218 4.559 4.340 0.001 0.000 0.249 55 Q C 0.225 176.295 176.000 0.117 0.000 0.957 55 Q CA -0.342 55.508 55.803 0.077 0.000 0.882 55 Q CB 1.833 30.584 28.738 0.020 0.000 1.235 55 Q HN -0.088 nan 8.270 nan 0.000 0.439 56 V N 3.073 122.968 119.914 -0.031 0.000 2.583 56 V HA 0.338 4.458 4.120 0.001 0.000 0.287 56 V C -0.135 175.872 176.094 -0.145 0.000 1.051 56 V CA -0.011 62.299 62.300 0.016 0.000 1.010 56 V CB -0.061 31.752 31.823 -0.017 0.000 0.988 56 V HN 0.503 nan 8.190 nan 0.000 0.478 57 F N 3.408 123.365 119.950 0.011 0.000 2.603 57 F HA 0.570 5.098 4.527 0.001 0.000 0.317 57 F C -2.369 173.439 175.800 0.013 0.000 1.066 57 F CA -2.700 55.308 58.000 0.014 0.000 0.941 57 F CB 1.977 40.986 39.000 0.015 0.000 1.291 57 F HN 0.289 nan 8.300 nan 0.000 0.472 58 P HA 0.057 nan 4.420 nan 0.000 0.262 58 P C -0.223 177.159 177.300 0.137 0.000 1.182 58 P CA 0.421 63.601 63.100 0.134 0.000 0.761 58 P CB 0.761 32.527 31.700 0.109 0.000 0.795 59 A N 4.429 127.303 122.820 0.091 0.000 1.929 59 A HA 0.272 4.593 4.320 0.001 0.000 0.216 59 A C 1.232 178.843 177.584 0.046 0.000 1.176 59 A CA 1.497 53.572 52.037 0.062 0.000 0.628 59 A CB -1.186 17.839 19.000 0.042 0.000 0.816 59 A HN 0.720 nan 8.150 nan 0.000 0.444 60 A N -1.557 121.291 122.820 0.047 0.000 5.813 60 A HA -0.236 4.084 4.320 0.001 0.000 0.291 60 A C 1.406 179.008 177.584 0.030 0.000 1.970 60 A CA 1.242 53.299 52.037 0.034 0.000 0.717 60 A CB -1.835 17.179 19.000 0.024 0.000 1.222 60 A HN 0.975 nan 8.150 nan 0.000 0.377 61 S N 0.303 116.017 115.700 0.023 0.000 2.603 61 S HA 0.050 4.521 4.470 0.001 0.000 0.229 61 S C 1.886 176.506 174.600 0.033 0.000 0.972 61 S CA 1.659 59.873 58.200 0.023 0.000 0.935 61 S CB -0.758 62.449 63.200 0.012 0.000 0.769 61 S HN 1.606 nan 8.310 nan 0.000 0.536 62 T N 0.102 114.678 114.554 0.036 0.000 2.929 62 T HA -0.033 4.318 4.350 0.001 0.000 0.271 62 T C 1.590 176.331 174.700 0.069 0.000 1.085 62 T CA 0.636 62.770 62.100 0.058 0.000 1.125 62 T CB -0.489 68.406 68.868 0.045 0.000 0.874 62 T HN 0.328 nan 8.240 nan 0.000 0.494 63 I N 1.100 121.690 120.570 0.034 0.000 2.700 63 I HA 0.001 4.171 4.170 0.001 0.000 0.261 63 I C 2.147 178.284 176.117 0.033 0.000 1.219 63 I CA 1.058 62.357 61.300 -0.002 0.000 1.463 63 I CB -0.250 37.762 38.000 0.020 0.000 1.092 63 I HN 0.182 nan 8.210 nan 0.000 0.452 64 K N -0.533 119.909 120.400 0.070 0.000 2.283 64 K HA -0.179 4.142 4.320 0.001 0.000 0.202 64 K C 1.951 178.644 176.600 0.155 0.000 1.048 64 K CA 1.226 57.567 56.287 0.090 0.000 0.948 64 K CB -0.367 32.167 32.500 0.056 0.000 0.742 64 K HN 0.316 nan 8.250 nan 0.000 0.458 65 F N 2.820 122.772 119.950 0.003 0.000 2.031 65 F HA -0.085 4.443 4.527 0.002 0.000 0.295 65 F C -1.248 174.579 175.800 0.045 0.000 1.133 65 F CA 0.555 58.561 58.000 0.010 0.000 1.188 65 F CB -1.456 37.530 39.000 -0.024 0.000 0.974 65 F HN -0.091 nan 8.300 nan 0.000 0.473 66 P HA -0.203 nan 4.420 nan 0.000 0.216 66 P C 2.173 179.579 177.300 0.177 0.000 1.150 66 P CA 2.306 65.191 63.100 -0.359 0.000 0.843 66 P CB -0.218 31.047 31.700 -0.724 0.000 0.787 67 I N -1.760 118.938 120.570 0.215 0.000 2.226 67 I HA -0.221 3.949 4.170 0.001 0.000 0.245 67 I C 2.242 178.524 176.117 0.274 0.000 1.100 67 I CA 1.007 62.492 61.300 0.308 0.000 1.374 67 I CB -0.647 37.480 38.000 0.212 0.000 1.057 67 I HN -0.072 nan 8.210 nan 0.000 0.413 68 L N 0.400 121.766 121.223 0.239 0.000 2.083 68 L HA -0.144 4.197 4.340 0.001 0.000 0.209 68 L C 2.375 179.509 176.870 0.440 0.000 1.083 68 L CA 1.637 56.659 54.840 0.304 0.000 0.752 68 L CB -0.321 41.936 42.059 0.331 0.000 0.899 68 L HN -0.024 nan 8.230 nan 0.000 0.433 69 V N -0.162 119.948 119.914 0.326 0.000 2.295 69 V HA -0.289 3.832 4.120 0.001 0.000 0.246 69 V C 2.781 179.142 176.094 0.445 0.000 1.049 69 V CA 1.607 64.077 62.300 0.284 0.000 1.024 69 V CB -1.450 30.309 31.823 -0.107 0.000 0.648 69 V HN 0.579 nan 8.190 nan 0.000 0.447 70 A N -0.301 122.863 122.820 0.572 0.000 1.948 70 A HA -0.280 4.041 4.320 0.001 0.000 0.220 70 A C 2.113 179.865 177.584 0.280 0.000 1.177 70 A CA 2.236 54.552 52.037 0.465 0.000 0.636 70 A CB -0.760 18.430 19.000 0.317 0.000 0.815 70 A HN 0.547 nan 8.150 nan 0.000 0.449 71 F N -0.409 119.609 119.950 0.112 0.000 2.075 71 F HA -0.151 4.377 4.527 0.002 0.000 0.297 71 F C 1.852 177.604 175.800 -0.081 0.000 1.113 71 F CA 1.812 59.778 58.000 -0.056 0.000 1.218 71 F CB -0.493 38.388 39.000 -0.198 0.000 0.984 71 F HN 0.201 nan 8.300 nan 0.000 0.472 72 F N 0.864 120.863 119.950 0.083 0.000 2.293 72 F HA -0.056 4.472 4.527 0.001 0.000 0.300 72 F C 2.433 178.209 175.800 -0.039 0.000 1.086 72 F CA 1.499 59.474 58.000 -0.041 0.000 1.375 72 F CB -0.803 38.262 39.000 0.109 0.000 1.045 72 F HN -0.020 nan 8.300 nan 0.000 0.516 73 K N 0.710 121.234 120.400 0.206 0.000 2.026 73 K HA -0.152 4.169 4.320 0.001 0.000 0.208 73 K C 2.318 178.944 176.600 0.044 0.000 1.048 73 K CA 1.322 57.705 56.287 0.160 0.000 0.929 73 K CB -0.339 32.322 32.500 0.269 0.000 0.713 73 K HN 0.136 nan 8.250 nan 0.000 0.439 74 A N 0.791 123.594 122.820 -0.028 0.000 1.908 74 A HA -0.136 4.185 4.320 0.001 0.000 0.218 74 A C 2.263 179.755 177.584 -0.154 0.000 1.181 74 A CA 1.895 53.871 52.037 -0.101 0.000 0.627 74 A CB -0.793 18.123 19.000 -0.141 0.000 0.818 74 A HN 0.196 nan 8.150 nan 0.000 0.445 75 V N 0.608 120.363 119.914 -0.265 0.000 2.261 75 V HA -0.266 3.854 4.120 0.001 0.000 0.246 75 V C 2.217 178.277 176.094 -0.058 0.000 1.047 75 V CA 2.325 64.494 62.300 -0.218 0.000 1.015 75 V CB -0.895 30.753 31.823 -0.292 0.000 0.642 75 V HN 0.496 nan 8.190 nan 0.000 0.446 76 D N -0.005 120.398 120.400 0.004 0.000 2.149 76 D HA -0.173 4.468 4.640 0.001 0.000 0.198 76 D C 2.121 178.427 176.300 0.011 0.000 0.990 76 D CA 1.330 55.347 54.000 0.029 0.000 0.839 76 D CB -0.182 40.652 40.800 0.056 0.000 0.948 76 D HN 0.585 nan 8.370 nan 0.000 0.460 77 E N -0.723 119.477 120.200 -0.000 0.000 2.502 77 E HA 0.177 4.527 4.350 0.001 0.000 0.194 77 E C 1.195 177.786 176.600 -0.017 0.000 1.062 77 E CA 0.363 56.761 56.400 -0.003 0.000 0.867 77 E CB 0.367 30.066 29.700 -0.001 0.000 0.888 77 E HN 0.287 nan 8.360 nan 0.000 0.510 78 G N 1.848 110.630 108.800 -0.029 0.000 2.159 78 G HA2 -0.349 3.612 3.960 0.001 0.000 0.256 78 G HA3 -0.349 3.612 3.960 0.001 0.000 0.256 78 G C 0.922 175.800 174.900 -0.037 0.000 0.977 78 G CA 0.426 45.508 45.100 -0.029 0.000 0.652 78 G HN 0.251 nan 8.290 nan 0.000 0.531 79 R N -0.955 119.515 120.500 -0.050 0.000 2.246 79 R HA 0.366 4.707 4.340 0.001 0.000 0.199 79 R C 0.474 176.738 176.300 -0.060 0.000 0.984 79 R CA 1.081 57.152 56.100 -0.048 0.000 1.015 79 R CB 0.546 30.817 30.300 -0.047 0.000 0.930 79 R HN 0.357 nan 8.270 nan 0.000 0.475 80 V N 0.586 120.441 119.914 -0.098 0.000 2.841 80 V HA 0.219 4.340 4.120 0.001 0.000 0.310 80 V C -0.093 175.926 176.094 -0.125 0.000 1.090 80 V CA -0.972 61.258 62.300 -0.116 0.000 0.930 80 V CB 2.158 33.855 31.823 -0.211 0.000 1.014 80 V HN 0.206 nan 8.190 nan 0.000 0.425 81 T N 1.038 115.554 114.554 -0.063 0.000 2.945 81 T HA 0.626 4.977 4.350 0.001 0.000 0.286 81 T C 0.880 175.583 174.700 0.005 0.000 1.025 81 T CA -0.660 61.419 62.100 -0.035 0.000 1.039 81 T CB 1.401 70.268 68.868 -0.001 0.000 1.068 81 T HN 0.362 nan 8.240 nan 0.000 0.497 82 L N 0.585 121.829 121.223 0.036 0.000 2.201 82 L HA -0.051 4.290 4.340 0.001 0.000 0.212 82 L C 2.386 179.325 176.870 0.116 0.000 1.105 82 L CA 1.098 56.010 54.840 0.120 0.000 0.775 82 L CB -0.386 41.756 42.059 0.138 0.000 0.913 82 L HN 0.681 nan 8.230 nan 0.000 0.440 83 Q N -0.476 119.369 119.800 0.075 0.000 2.356 83 Q HA 0.021 4.362 4.340 0.001 0.000 0.205 83 Q C 0.347 176.378 176.000 0.052 0.000 0.901 83 Q CA -0.083 55.757 55.803 0.062 0.000 0.938 83 Q CB 0.134 28.899 28.738 0.045 0.000 1.081 83 Q HN 0.489 nan 8.270 nan 0.000 0.517 84 E N 1.154 121.386 120.200 0.053 0.000 2.418 84 E HA 0.043 4.394 4.350 0.001 0.000 0.261 84 E C -0.422 176.209 176.600 0.051 0.000 1.070 84 E CA -0.195 56.230 56.400 0.043 0.000 0.931 84 E CB 0.636 30.358 29.700 0.038 0.000 0.954 84 E HN -0.105 nan 8.360 nan 0.000 0.439 85 R N 2.855 123.375 120.500 0.032 0.000 2.221 85 R HA 0.339 4.680 4.340 0.001 0.000 0.327 85 R C -0.370 175.953 176.300 0.038 0.000 1.033 85 R CA -0.507 55.608 56.100 0.024 0.000 0.887 85 R CB 0.511 30.806 30.300 -0.008 0.000 1.057 85 R HN 0.558 nan 8.270 nan 0.000 0.455 86 L N 2.019 123.281 121.223 0.066 0.000 2.322 86 L HA 0.412 4.752 4.340 0.001 0.000 0.279 86 L C 0.400 177.325 176.870 0.091 0.000 1.036 86 L CA -0.589 54.298 54.840 0.079 0.000 0.807 86 L CB 1.849 43.964 42.059 0.094 0.000 1.226 86 L HN 0.432 nan 8.230 nan 0.000 0.433 87 T N 3.041 117.637 114.554 0.070 0.000 2.795 87 T HA 0.275 4.626 4.350 0.001 0.000 0.282 87 T C 0.174 174.929 174.700 0.092 0.000 0.980 87 T CA -0.359 61.782 62.100 0.070 0.000 1.012 87 T CB 1.251 70.139 68.868 0.033 0.000 0.936 87 T HN 0.505 nan 8.240 nan 0.000 0.457 88 M N 4.782 124.465 119.600 0.137 0.000 3.436 88 M HA 0.170 4.651 4.480 0.001 0.000 0.240 88 M C 0.253 176.589 176.300 0.061 0.000 1.469 88 M CA -0.308 55.058 55.300 0.111 0.000 1.622 88 M CB -0.383 32.322 32.600 0.175 0.000 1.098 88 M HN 0.386 nan 8.290 nan 0.000 0.568 89 R N 2.667 123.190 120.500 0.038 0.000 2.643 89 R HA 0.087 4.428 4.340 0.001 0.000 0.270 89 R C -1.711 174.597 176.300 0.014 0.000 1.061 89 R CA -1.256 54.858 56.100 0.023 0.000 1.107 89 R CB -0.094 30.215 30.300 0.016 0.000 0.999 89 R HN 0.366 nan 8.270 nan 0.000 0.460 90 P HA -0.206 nan 4.420 nan 0.000 0.217 90 P C 0.505 177.805 177.300 -0.002 0.000 1.148 90 P CA 1.371 64.474 63.100 0.004 0.000 0.828 90 P CB 0.052 31.756 31.700 0.006 0.000 0.783 91 D N -0.886 119.514 120.400 -0.000 0.000 2.371 91 D HA -0.087 4.554 4.640 0.001 0.000 0.221 91 D C 1.491 177.788 176.300 -0.006 0.000 0.986 91 D CA 0.748 54.746 54.000 -0.003 0.000 0.899 91 D CB -0.666 40.133 40.800 -0.001 0.000 0.902 91 D HN 0.263 nan 8.370 nan 0.000 0.530 92 L N -0.164 121.054 121.223 -0.008 0.000 2.609 92 L HA 0.275 4.616 4.340 0.001 0.000 0.230 92 L C 1.041 177.894 176.870 -0.027 0.000 1.087 92 L CA -0.252 54.581 54.840 -0.013 0.000 0.874 92 L CB 0.296 42.350 42.059 -0.008 0.000 1.114 92 L HN -0.167 nan 8.230 nan 0.000 0.488 93 I N 1.296 121.848 120.570 -0.030 0.000 2.618 93 I HA 0.157 4.328 4.170 0.001 0.000 0.284 93 I C 0.431 176.517 176.117 -0.052 0.000 1.146 93 I CA 0.180 61.450 61.300 -0.050 0.000 1.425 93 I CB 0.591 38.563 38.000 -0.045 0.000 1.383 93 I HN 0.037 nan 8.210 nan 0.000 0.562 94 A N 8.706 131.482 122.820 -0.073 0.000 2.475 94 A HA 0.858 5.178 4.320 0.001 0.000 0.301 94 A C -2.559 174.971 177.584 -0.089 0.000 1.059 94 A CA -1.345 50.654 52.037 -0.063 0.000 0.710 94 A CB 1.635 20.605 19.000 -0.051 0.000 1.288 94 A HN 0.457 nan 8.150 nan 0.000 0.408 95 P HA 0.410 nan 4.420 nan 0.000 0.333 95 P C -0.271 176.997 177.300 -0.054 0.000 1.315 95 P CA 0.207 63.266 63.100 -0.068 0.000 0.746 95 P CB 0.274 31.956 31.700 -0.030 0.000 1.575 96 E N -2.591 117.594 120.200 -0.025 0.000 3.395 96 E HA -0.237 4.114 4.350 0.001 0.000 0.254 96 E C 0.300 176.891 176.600 -0.016 0.000 1.446 96 E CA 1.324 57.722 56.400 -0.003 0.000 2.083 96 E CB -2.197 27.506 29.700 0.005 0.000 2.051 96 E HN 0.723 nan 8.360 nan 0.000 0.502 97 A N 0.968 123.782 122.820 -0.009 0.000 2.498 97 A HA 0.476 4.797 4.320 0.001 0.000 0.239 97 A C 0.804 178.363 177.584 -0.041 0.000 1.068 97 A CA 1.504 53.536 52.037 -0.009 0.000 0.766 97 A CB 0.063 19.060 19.000 -0.005 0.000 1.003 97 A HN 1.499 nan 8.150 nan 0.000 0.497 98 G N 0.110 108.892 108.800 -0.030 0.000 2.334 98 G HA2 0.381 4.342 3.960 0.001 0.000 0.566 98 G HA3 0.381 4.342 3.960 0.001 0.000 0.566 98 G C 0.117 174.991 174.900 -0.043 0.000 1.413 98 G CA 0.516 45.581 45.100 -0.059 0.000 0.993 98 G HN 1.709 nan 8.290 nan 0.000 0.642 99 T N -1.166 113.368 114.554 -0.033 0.000 2.990 99 T HA 0.240 4.591 4.350 0.001 0.000 0.249 99 T C 2.440 177.115 174.700 -0.042 0.000 1.039 99 T CA 0.935 63.074 62.100 0.064 0.000 1.036 99 T CB -0.062 68.852 68.868 0.076 0.000 0.994 99 T HN 0.455 nan 8.240 nan 0.000 0.489 100 L N 1.831 122.950 121.223 -0.172 0.000 2.127 100 L HA -0.151 4.190 4.340 0.001 0.000 0.211 100 L C 3.120 179.875 176.870 -0.192 0.000 1.089 100 L CA 1.822 56.513 54.840 -0.248 0.000 0.757 100 L CB -0.797 41.046 42.059 -0.360 0.000 0.899 100 L HN 0.512 nan 8.230 nan 0.000 0.434 101 Q N -0.481 119.143 119.800 -0.294 0.000 2.368 101 Q HA -0.226 4.115 4.340 0.001 0.000 0.210 101 Q C 1.385 177.200 176.000 -0.307 0.000 0.982 101 Q CA 1.705 57.302 55.803 -0.343 0.000 0.884 101 Q CB -0.423 28.022 28.738 -0.488 0.000 0.933 101 Q HN 0.507 nan 8.270 nan 0.000 0.460 102 Y N 0.813 121.104 120.300 -0.014 0.000 2.482 102 Y HA 0.202 4.752 4.550 0.001 0.000 0.270 102 Y C 0.949 176.861 175.900 0.020 0.000 1.152 102 Y CA -0.222 57.880 58.100 0.002 0.000 1.292 102 Y CB 0.204 38.664 38.460 -0.000 0.000 1.070 102 Y HN 0.064 nan 8.280 nan 0.000 0.528 103 Q N 0.897 120.780 119.800 0.137 0.000 2.318 103 Q HA 0.163 4.504 4.340 0.001 0.000 0.222 103 Q C 0.005 176.073 176.000 0.113 0.000 1.003 103 Q CA -0.467 55.422 55.803 0.143 0.000 0.936 103 Q CB 0.805 29.666 28.738 0.205 0.000 1.204 103 Q HN 0.214 nan 8.270 nan 0.000 0.524 104 K N 1.833 122.298 120.400 0.109 0.000 2.451 104 K HA 0.137 4.458 4.320 0.001 0.000 0.280 104 K C -2.201 174.445 176.600 0.077 0.000 1.020 104 K CA -1.281 55.051 56.287 0.076 0.000 1.008 104 K CB -0.175 32.359 32.500 0.057 0.000 0.917 104 K HN 0.267 nan 8.250 nan 0.000 0.478 105 P HA -0.032 nan 4.420 nan 0.000 0.266 105 P C -0.467 176.860 177.300 0.046 0.000 1.195 105 P CA 0.228 63.356 63.100 0.047 0.000 0.768 105 P CB 0.426 32.144 31.700 0.029 0.000 0.838 106 N N -1.820 116.911 118.700 0.051 0.000 2.909 106 N HA -0.134 4.606 4.740 0.001 0.000 0.242 106 N C -0.188 175.337 175.510 0.025 0.000 0.975 106 N CA 1.222 54.294 53.050 0.037 0.000 0.921 106 N CB -1.936 36.562 38.487 0.019 0.000 1.112 106 N HN 0.611 nan 8.380 nan 0.000 0.581 107 S N 0.097 115.825 115.700 0.047 0.000 2.584 107 S HA 0.351 4.822 4.470 0.001 0.000 0.270 107 S C 0.264 174.783 174.600 -0.135 0.000 1.346 107 S CA -0.185 57.992 58.200 -0.039 0.000 1.018 107 S CB 1.714 64.930 63.200 0.025 0.000 0.899 107 S HN 0.209 nan 8.310 nan 0.000 0.542 108 Q N 0.537 120.069 119.800 -0.447 0.000 2.377 108 Q HA 0.576 4.917 4.340 0.001 0.000 0.271 108 Q C -1.742 173.723 176.000 -0.893 0.000 1.077 108 Q CA -0.579 54.978 55.803 -0.410 0.000 0.820 108 Q CB 1.915 30.535 28.738 -0.196 0.000 1.347 108 Q HN 0.787 nan 8.270 nan 0.000 0.444 109 Y N -0.580 119.722 120.300 0.004 0.000 2.524 109 Y HA 0.537 5.088 4.550 0.002 0.000 0.347 109 Y C -0.215 175.689 175.900 0.008 0.000 1.005 109 Y CA -1.182 56.919 58.100 0.003 0.000 1.025 109 Y CB 1.725 40.181 38.460 -0.007 0.000 1.275 109 Y HN 0.721 nan 8.280 nan 0.000 0.460 110 A N 1.235 124.133 122.820 0.131 0.000 2.511 110 A HA 0.440 4.761 4.320 0.001 0.000 0.242 110 A C 1.363 179.014 177.584 0.110 0.000 1.069 110 A CA 0.375 52.472 52.037 0.100 0.000 0.763 110 A CB -0.063 18.988 19.000 0.087 0.000 1.001 110 A HN 1.140 nan 8.150 nan 0.000 0.498 111 A N 2.237 125.128 122.820 0.118 0.000 1.927 111 A HA -0.159 4.162 4.320 0.001 0.000 0.220 111 A C 1.971 179.590 177.584 0.058 0.000 1.185 111 A CA 2.063 54.185 52.037 0.143 0.000 0.639 111 A CB -0.624 18.549 19.000 0.287 0.000 0.820 111 A HN 1.359 nan 8.150 nan 0.000 0.451 112 L N -0.021 121.284 121.223 0.137 0.000 2.017 112 L HA -0.136 4.204 4.340 0.001 0.000 0.208 112 L C 2.276 179.138 176.870 -0.014 0.000 1.073 112 L CA 2.710 57.602 54.840 0.087 0.000 0.745 112 L CB -0.781 41.378 42.059 0.168 0.000 0.894 112 L HN 0.614 nan 8.230 nan 0.000 0.432 113 E N -0.876 119.340 120.200 0.026 0.000 2.058 113 E HA -0.213 4.138 4.350 0.001 0.000 0.194 113 E C 2.034 178.599 176.600 -0.058 0.000 0.997 113 E CA 1.972 58.380 56.400 0.014 0.000 0.801 113 E CB -0.050 29.695 29.700 0.075 0.000 0.746 113 E HN 0.418 nan 8.360 nan 0.000 0.450 114 V N 1.260 121.125 119.914 -0.081 0.000 2.295 114 V HA -0.282 3.839 4.120 0.001 0.000 0.246 114 V C 2.510 178.458 176.094 -0.242 0.000 1.049 114 V CA 1.896 64.105 62.300 -0.151 0.000 1.024 114 V CB -0.944 30.810 31.823 -0.115 0.000 0.648 114 V HN 0.450 nan 8.190 nan 0.000 0.447 115 A N -0.294 122.275 122.820 -0.419 0.000 1.940 115 A HA -0.300 4.021 4.320 0.001 0.000 0.219 115 A C 2.291 179.718 177.584 -0.263 0.000 1.176 115 A CA 2.166 53.852 52.037 -0.586 0.000 0.631 115 A CB -0.531 17.666 19.000 -1.338 0.000 0.814 115 A HN 0.674 nan 8.150 nan 0.000 0.446 116 E N -0.134 119.973 120.200 -0.154 0.000 2.047 116 E HA -0.153 4.198 4.350 0.001 0.000 0.191 116 E C 1.917 178.481 176.600 -0.060 0.000 0.987 116 E CA 1.136 57.506 56.400 -0.049 0.000 0.799 116 E CB -0.244 29.455 29.700 -0.001 0.000 0.752 116 E HN 0.607 nan 8.360 nan 0.000 0.449 117 L N 0.656 121.830 121.223 -0.082 0.000 2.083 117 L HA -0.180 4.160 4.340 0.001 0.000 0.209 117 L C 2.850 179.673 176.870 -0.079 0.000 1.083 117 L CA 1.279 56.072 54.840 -0.078 0.000 0.752 117 L CB -0.446 41.551 42.059 -0.103 0.000 0.899 117 L HN 0.393 nan 8.230 nan 0.000 0.433 118 M N -0.347 119.195 119.600 -0.097 0.000 2.108 118 M HA -0.286 4.195 4.480 0.001 0.000 0.257 118 M C 2.020 178.292 176.300 -0.047 0.000 1.071 118 M CA 2.007 57.260 55.300 -0.078 0.000 1.093 118 M CB 0.056 32.597 32.600 -0.098 0.000 1.345 118 M HN 0.128 nan 8.290 nan 0.000 0.403 119 I N -0.241 120.304 120.570 -0.042 0.000 2.512 119 I HA -0.115 4.056 4.170 0.001 0.000 0.247 119 I C 2.669 178.753 176.117 -0.056 0.000 1.094 119 I CA 1.749 63.030 61.300 -0.033 0.000 1.427 119 I CB -1.650 36.345 38.000 -0.007 0.000 1.149 119 I HN 0.463 nan 8.210 nan 0.000 0.438 120 T N 0.590 115.115 114.554 -0.049 0.000 2.746 120 T HA -0.120 4.231 4.350 0.001 0.000 0.267 120 T C 1.562 176.235 174.700 -0.044 0.000 1.039 120 T CA 1.443 63.511 62.100 -0.052 0.000 1.142 120 T CB -0.598 68.250 68.868 -0.033 0.000 0.866 120 T HN 0.498 nan 8.240 nan 0.000 0.444 121 I N -3.068 117.479 120.570 -0.037 0.000 4.081 121 I HA 0.563 4.734 4.170 0.001 0.000 0.333 121 I C 0.788 176.888 176.117 -0.027 0.000 1.413 121 I CA -0.311 60.973 61.300 -0.027 0.000 1.110 121 I CB 0.366 38.356 38.000 -0.017 0.000 1.082 121 I HN 0.211 nan 8.210 nan 0.000 0.402 122 S N 2.137 117.816 115.700 -0.035 0.000 3.672 122 S HA -0.190 4.281 4.470 0.001 0.000 0.319 122 S C 0.255 174.835 174.600 -0.035 0.000 1.151 122 S CA 0.840 59.023 58.200 -0.029 0.000 0.911 122 S CB -1.754 61.435 63.200 -0.019 0.000 0.939 122 S HN 0.829 nan 8.310 nan 0.000 0.524 123 D N 1.172 121.542 120.400 -0.050 0.000 2.412 123 D HA 0.103 4.744 4.640 0.001 0.000 0.257 123 D C 1.339 177.598 176.300 -0.067 0.000 1.217 123 D CA 0.040 53.999 54.000 -0.068 0.000 0.897 123 D CB 0.292 41.037 40.800 -0.092 0.000 1.132 123 D HN 0.444 nan 8.370 nan 0.000 0.493 124 N N 2.388 121.049 118.700 -0.064 0.000 2.216 124 N HA -0.106 4.635 4.740 0.001 0.000 0.183 124 N C 1.486 176.958 175.510 -0.063 0.000 1.017 124 N CA 0.909 53.927 53.050 -0.052 0.000 0.861 124 N CB -0.002 38.460 38.487 -0.042 0.000 0.986 124 N HN 0.443 nan 8.380 nan 0.000 0.428 125 T N 1.650 116.150 114.554 -0.090 0.000 2.684 125 T HA -0.099 4.252 4.350 0.001 0.000 0.267 125 T C 2.091 176.737 174.700 -0.091 0.000 1.036 125 T CA 1.416 63.460 62.100 -0.093 0.000 1.148 125 T CB -0.367 68.426 68.868 -0.125 0.000 0.863 125 T HN 0.313 nan 8.240 nan 0.000 0.436 126 A N 1.491 124.242 122.820 -0.115 0.000 1.892 126 A HA -0.205 4.116 4.320 0.001 0.000 0.218 126 A C 2.560 180.088 177.584 -0.092 0.000 1.188 126 A CA 2.398 54.362 52.037 -0.121 0.000 0.631 126 A CB -1.404 17.513 19.000 -0.139 0.000 0.822 126 A HN 0.516 nan 8.150 nan 0.000 0.447 127 T N 0.581 115.094 114.554 -0.069 0.000 2.708 127 T HA -0.134 4.217 4.350 0.001 0.000 0.266 127 T C 1.816 176.502 174.700 -0.024 0.000 1.037 127 T CA 1.412 63.488 62.100 -0.041 0.000 1.146 127 T CB -0.441 68.416 68.868 -0.018 0.000 0.865 127 T HN 0.513 nan 8.240 nan 0.000 0.435 128 N N 1.165 119.850 118.700 -0.026 0.000 2.166 128 N HA 0.018 4.759 4.740 0.001 0.000 0.186 128 N C 1.832 177.333 175.510 -0.013 0.000 1.019 128 N CA 1.071 54.112 53.050 -0.015 0.000 0.856 128 N CB -0.367 38.109 38.487 -0.019 0.000 0.993 128 N HN 0.436 nan 8.380 nan 0.000 0.426 129 M N -0.043 119.543 119.600 -0.024 0.000 2.132 129 M HA -0.067 4.414 4.480 0.001 0.000 0.263 129 M C 1.608 177.906 176.300 -0.004 0.000 1.065 129 M CA 0.987 56.279 55.300 -0.013 0.000 1.122 129 M CB -0.069 32.520 32.600 -0.018 0.000 1.365 129 M HN 0.032 nan 8.290 nan 0.000 0.411 130 I N 0.457 121.012 120.570 -0.024 0.000 2.202 130 I HA -0.223 3.948 4.170 0.001 0.000 0.242 130 I C 2.366 178.505 176.117 0.036 0.000 1.091 130 I CA 1.680 62.978 61.300 -0.002 0.000 1.368 130 I CB -1.025 36.931 38.000 -0.074 0.000 1.058 130 I HN 0.298 nan 8.210 nan 0.000 0.410 131 I N 0.986 121.570 120.570 0.024 0.000 2.151 131 I HA -0.361 3.810 4.170 0.001 0.000 0.243 131 I C 2.307 178.429 176.117 0.008 0.000 1.080 131 I CA 1.998 63.311 61.300 0.022 0.000 1.339 131 I CB -0.455 37.557 38.000 0.021 0.000 1.039 131 I HN 0.248 nan 8.210 nan 0.000 0.409 132 D N 0.520 120.925 120.400 0.008 0.000 2.104 132 D HA -0.259 4.382 4.640 0.001 0.000 0.194 132 D C 2.259 178.566 176.300 0.010 0.000 0.994 132 D CA 1.228 55.230 54.000 0.004 0.000 0.830 132 D CB 0.041 40.844 40.800 0.005 0.000 0.959 132 D HN -0.026 nan 8.370 nan 0.000 0.452 133 R N 0.053 120.569 120.500 0.026 0.000 2.115 133 R HA 0.075 4.416 4.340 0.001 0.000 0.230 133 R C 1.747 178.065 176.300 0.030 0.000 1.111 133 R CA 0.996 57.119 56.100 0.038 0.000 0.976 133 R CB -0.440 29.903 30.300 0.072 0.000 0.870 133 R HN 0.308 nan 8.270 nan 0.000 0.445 134 L N -1.124 120.118 121.223 0.031 0.000 2.591 134 L HA 0.285 4.626 4.340 0.001 0.000 0.228 134 L C 0.925 177.776 176.870 -0.031 0.000 1.133 134 L CA 0.549 55.394 54.840 0.008 0.000 0.880 134 L CB 0.168 42.244 42.059 0.028 0.000 1.033 134 L HN 0.573 nan 8.230 nan 0.000 0.450 135 G N -0.758 108.025 108.800 -0.028 0.000 2.192 135 G HA2 0.006 3.967 3.960 0.001 0.000 0.193 135 G HA3 0.006 3.967 3.960 0.001 0.000 0.193 135 G C 0.525 175.396 174.900 -0.049 0.000 0.999 135 G CA -0.271 44.804 45.100 -0.042 0.000 0.659 135 G HN 0.770 nan 8.290 nan 0.000 0.503 136 G N -1.296 107.477 108.800 -0.044 0.000 2.661 136 G HA2 0.393 4.354 3.960 0.001 0.000 0.685 136 G HA3 0.393 4.354 3.960 0.001 0.000 0.685 136 G C 1.018 175.878 174.900 -0.068 0.000 1.298 136 G CA 0.843 45.917 45.100 -0.043 0.000 0.855 136 G HN 1.826 nan 8.290 nan 0.000 0.560 137 A N -0.285 122.504 122.820 -0.052 0.000 1.902 137 A HA 0.306 4.626 4.320 0.001 0.000 0.217 137 A C 2.973 180.494 177.584 -0.105 0.000 1.181 137 A CA 3.521 55.522 52.037 -0.060 0.000 0.623 137 A CB -0.949 18.040 19.000 -0.018 0.000 0.818 137 A HN 2.497 nan 8.150 nan 0.000 0.443 138 A N -0.532 122.235 122.820 -0.089 0.000 1.933 138 A HA -0.136 4.185 4.320 0.001 0.000 0.218 138 A C 1.955 179.446 177.584 -0.154 0.000 1.175 138 A CA 2.100 54.077 52.037 -0.101 0.000 0.628 138 A CB -0.433 18.525 19.000 -0.071 0.000 0.814 138 A HN 0.531 nan 8.150 nan 0.000 0.444 139 E N 0.152 120.256 120.200 -0.160 0.000 2.051 139 E HA -0.107 4.244 4.350 0.001 0.000 0.192 139 E C 1.891 178.295 176.600 -0.327 0.000 0.991 139 E CA 1.206 57.486 56.400 -0.199 0.000 0.799 139 E CB -0.333 29.276 29.700 -0.152 0.000 0.748 139 E HN 0.588 nan 8.360 nan 0.000 0.449 140 L N 0.601 121.589 121.223 -0.392 0.000 2.056 140 L HA -0.175 4.165 4.340 0.001 0.000 0.207 140 L C 2.058 178.235 176.870 -1.155 0.000 1.078 140 L CA 0.981 55.368 54.840 -0.755 0.000 0.749 140 L CB -0.569 41.122 42.059 -0.613 0.000 0.901 140 L HN 0.196 nan 8.230 nan 0.000 0.433 141 N N 0.014 118.330 118.700 -0.639 0.000 2.149 141 N HA -0.255 4.485 4.740 0.001 0.000 0.188 141 N C 1.845 177.180 175.510 -0.293 0.000 1.019 141 N CA 1.298 54.128 53.050 -0.367 0.000 0.857 141 N CB -0.278 38.135 38.487 -0.123 0.000 0.997 141 N HN 0.320 nan 8.380 nan 0.000 0.426 142 Q N 1.156 120.779 119.800 -0.294 0.000 2.079 142 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 142 Q C 1.969 177.774 176.000 -0.325 0.000 0.974 142 Q CA 1.531 57.193 55.803 -0.235 0.000 0.840 142 Q CB -0.419 28.203 28.738 -0.193 0.000 0.898 142 Q HN 0.262 nan 8.270 nan 0.000 0.430 143 Q N -0.586 118.907 119.800 -0.512 0.000 2.096 143 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 143 Q C 1.551 177.131 176.000 -0.701 0.000 0.982 143 Q CA 1.956 57.318 55.803 -0.735 0.000 0.850 143 Q CB -0.504 27.693 28.738 -0.903 0.000 0.901 143 Q HN 0.467 nan 8.270 nan 0.000 0.422 144 F N 0.523 120.225 119.950 -0.412 0.000 2.134 144 F HA -0.158 4.370 4.527 0.002 0.000 0.299 144 F C 2.332 178.095 175.800 -0.061 0.000 1.097 144 F CA 1.119 59.034 58.000 -0.142 0.000 1.264 144 F CB -1.014 37.971 39.000 -0.025 0.000 1.001 144 F HN 0.196 nan 8.300 nan 0.000 0.479 145 Q N 0.599 120.442 119.800 0.072 0.000 2.084 145 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 145 Q C 2.106 178.113 176.000 0.011 0.000 0.978 145 Q CA 1.456 57.282 55.803 0.037 0.000 0.844 145 Q CB -0.671 28.063 28.738 -0.008 0.000 0.898 145 Q HN 0.547 nan 8.270 nan 0.000 0.426 146 E N -0.614 119.532 120.200 -0.089 0.000 2.153 146 E HA -0.165 4.186 4.350 0.001 0.000 0.194 146 E C 1.427 178.070 176.600 0.072 0.000 0.988 146 E CA 0.512 56.867 56.400 -0.073 0.000 0.811 146 E CB -0.046 29.542 29.700 -0.186 0.000 0.746 146 E HN 0.429 nan 8.360 nan 0.000 0.466 147 W N 0.217 121.546 121.300 0.047 0.000 2.961 147 W HA 0.147 4.807 4.660 0.001 0.000 0.240 147 W C 1.346 177.875 176.519 0.016 0.000 1.305 147 W CA 1.083 58.450 57.345 0.036 0.000 1.465 147 W CB -0.384 29.107 29.460 0.051 0.000 1.135 147 W HN 0.209 nan 8.180 nan 0.000 0.688 148 G N 0.368 109.294 108.800 0.209 0.000 2.143 148 G HA2 -0.298 3.663 3.960 0.001 0.000 0.249 148 G HA3 -0.298 3.663 3.960 0.001 0.000 0.249 148 G C 0.148 175.106 174.900 0.096 0.000 0.981 148 G CA -0.177 44.992 45.100 0.116 0.000 0.665 148 G HN 0.202 nan 8.290 nan 0.000 0.528 149 L N 1.015 122.322 121.223 0.141 0.000 2.399 149 L HA 0.283 4.624 4.340 0.001 0.000 0.257 149 L C 1.616 178.532 176.870 0.077 0.000 1.236 149 L CA -0.406 54.489 54.840 0.091 0.000 1.144 149 L CB 0.087 42.203 42.059 0.095 0.000 1.379 149 L HN 0.250 nan 8.230 nan 0.000 0.414 150 E N 0.773 121.001 120.200 0.047 0.000 2.204 150 E HA -0.140 4.211 4.350 0.001 0.000 0.195 150 E C 0.746 177.371 176.600 0.041 0.000 0.990 150 E CA 0.882 57.306 56.400 0.041 0.000 0.821 150 E CB 0.217 29.931 29.700 0.023 0.000 0.750 150 E HN 0.628 nan 8.360 nan 0.000 0.477 151 N N 0.437 119.158 118.700 0.034 0.000 2.214 151 N HA 0.032 4.773 4.740 0.001 0.000 0.214 151 N C -0.665 174.869 175.510 0.041 0.000 1.132 151 N CA 0.243 53.315 53.050 0.037 0.000 0.856 151 N CB 1.270 39.778 38.487 0.036 0.000 1.020 151 N HN -0.103 nan 8.380 nan 0.000 0.509 152 T N 1.208 115.786 114.554 0.041 0.000 2.753 152 T HA 0.454 4.805 4.350 0.001 0.000 0.297 152 T C -0.179 174.608 174.700 0.144 0.000 0.981 152 T CA -0.284 61.817 62.100 0.002 0.000 0.956 152 T CB 1.522 70.289 68.868 -0.168 0.000 0.936 152 T HN -0.265 nan 8.240 nan 0.000 0.463 153 V N 5.153 125.151 119.914 0.140 0.000 2.655 153 V HA 0.409 4.530 4.120 0.001 0.000 0.301 153 V C -0.360 175.828 176.094 0.157 0.000 1.082 153 V CA -0.903 61.504 62.300 0.178 0.000 0.899 153 V CB 1.952 33.835 31.823 0.100 0.000 1.014 153 V HN 0.814 nan 8.190 nan 0.000 0.429 154 I N 4.521 125.205 120.570 0.191 0.000 2.322 154 I HA 0.341 4.512 4.170 0.001 0.000 0.292 154 I C 0.832 176.990 176.117 0.069 0.000 1.060 154 I CA -0.034 61.344 61.300 0.129 0.000 1.309 154 I CB 0.760 38.843 38.000 0.138 0.000 1.415 154 I HN 0.618 nan 8.210 nan 0.000 0.492 155 N N 4.594 123.327 118.700 0.054 0.000 2.348 155 N HA 0.168 4.909 4.740 0.001 0.000 0.183 155 N C -0.112 175.414 175.510 0.026 0.000 1.094 155 N CA 0.352 53.422 53.050 0.034 0.000 0.885 155 N CB 0.520 39.027 38.487 0.033 0.000 1.065 155 N HN 0.579 nan 8.380 nan 0.000 0.472 156 N N 0.232 118.950 118.700 0.030 0.000 2.484 156 N HA 0.336 5.076 4.740 0.001 0.000 0.269 156 N C -2.899 172.626 175.510 0.024 0.000 1.237 156 N CA -0.905 52.159 53.050 0.023 0.000 0.838 156 N CB 2.523 41.023 38.487 0.021 0.000 1.593 156 N HN -0.189 nan 8.380 nan 0.000 0.485 157 P HA 0.079 nan 4.420 nan 0.000 0.269 157 P C 0.008 177.316 177.300 0.014 0.000 1.217 157 P CA -0.270 62.838 63.100 0.013 0.000 0.783 157 P CB 0.662 32.365 31.700 0.005 0.000 0.898 158 L N 3.673 124.902 121.223 0.011 0.000 2.452 158 L HA 0.114 4.455 4.340 0.001 0.000 0.267 158 L C -1.102 175.767 176.870 -0.002 0.000 1.188 158 L CA -1.378 53.466 54.840 0.008 0.000 0.821 158 L CB -0.054 42.007 42.059 0.004 0.000 1.102 158 L HN 0.350 nan 8.230 nan 0.000 0.470 159 P HA -0.085 nan 4.420 nan 0.000 0.233 159 P C 0.157 177.470 177.300 0.020 0.000 1.167 159 P CA 0.388 63.493 63.100 0.008 0.000 0.770 159 P CB 0.098 31.803 31.700 0.009 0.000 0.837 160 D N -1.468 118.945 120.400 0.022 0.000 2.697 160 D HA -0.180 4.461 4.640 0.001 0.000 0.238 160 D C 0.865 177.187 176.300 0.037 0.000 1.152 160 D CA 0.288 54.305 54.000 0.029 0.000 0.666 160 D CB -1.112 39.707 40.800 0.032 0.000 1.037 160 D HN -0.081 nan 8.370 nan 0.000 0.423 161 M N 0.023 119.647 119.600 0.040 0.000 2.358 161 M HA -0.103 4.378 4.480 0.001 0.000 0.264 161 M C 1.885 178.224 176.300 0.064 0.000 1.064 161 M CA 1.146 56.480 55.300 0.056 0.000 1.093 161 M CB -0.436 32.203 32.600 0.064 0.000 1.401 161 M HN 0.271 nan 8.290 nan 0.000 0.440 162 K N -0.122 120.308 120.400 0.050 0.000 2.283 162 K HA 0.059 4.380 4.320 0.001 0.000 0.202 162 K C 1.073 177.703 176.600 0.050 0.000 1.048 162 K CA 0.942 57.258 56.287 0.049 0.000 0.948 162 K CB -0.217 32.305 32.500 0.036 0.000 0.742 162 K HN 0.513 nan 8.250 nan 0.000 0.458 163 G N 2.439 111.269 108.800 0.050 0.000 2.212 163 G HA2 -0.265 3.696 3.960 0.001 0.000 0.255 163 G HA3 -0.265 3.696 3.960 0.001 0.000 0.255 163 G C 0.781 175.709 174.900 0.047 0.000 1.062 163 G CA 0.757 45.889 45.100 0.052 0.000 0.815 163 G HN 0.400 nan 8.290 nan 0.000 0.497 164 T N -2.616 111.962 114.554 0.041 0.000 2.985 164 T HA 0.073 4.424 4.350 0.001 0.000 0.266 164 T C 1.004 175.730 174.700 0.043 0.000 1.076 164 T CA 0.914 63.036 62.100 0.036 0.000 1.135 164 T CB 0.106 68.992 68.868 0.030 0.000 0.890 164 T HN 0.317 nan 8.240 nan 0.000 0.480 165 N N 3.184 121.914 118.700 0.049 0.000 2.520 165 N HA 0.326 5.067 4.740 0.001 0.000 0.273 165 N C 0.071 175.617 175.510 0.060 0.000 1.155 165 N CA 0.171 53.255 53.050 0.057 0.000 0.967 165 N CB 1.381 39.904 38.487 0.060 0.000 1.092 165 N HN 0.685 nan 8.380 nan 0.000 0.457 166 T N -2.184 112.407 114.554 0.062 0.000 2.930 166 T HA 0.773 5.124 4.350 0.001 0.000 0.290 166 T C 0.054 174.785 174.700 0.053 0.000 1.052 166 T CA -0.668 61.472 62.100 0.066 0.000 1.017 166 T CB 2.300 71.203 68.868 0.057 0.000 1.137 166 T HN 0.358 nan 8.240 nan 0.000 0.511 167 T N -0.224 114.374 114.554 0.074 0.000 2.693 167 T HA 0.684 5.035 4.350 0.001 0.000 0.304 167 T C -1.582 173.185 174.700 0.112 0.000 1.471 167 T CA -0.224 61.905 62.100 0.048 0.000 0.993 167 T CB 1.184 70.054 68.868 0.002 0.000 1.554 167 T HN 1.390 nan 8.240 nan 0.000 0.496 168 S N 0.627 116.374 115.700 0.077 0.000 2.599 168 S HA 0.676 5.147 4.470 0.001 0.000 0.287 168 S C -2.426 172.193 174.600 0.033 0.000 1.105 168 S CA -1.274 56.999 58.200 0.121 0.000 0.899 168 S CB 1.786 65.042 63.200 0.094 0.000 1.100 168 S HN 0.443 nan 8.310 nan 0.000 0.482 169 P HA -0.108 nan 4.420 nan 0.000 0.215 169 P C 1.649 178.929 177.300 -0.033 0.000 1.153 169 P CA 1.142 64.226 63.100 -0.027 0.000 0.853 169 P CB 0.004 31.693 31.700 -0.017 0.000 0.788 170 R N 0.375 120.808 120.500 -0.110 0.000 2.096 170 R HA -0.182 4.159 4.340 0.001 0.000 0.240 170 R C 1.731 177.904 176.300 -0.211 0.000 1.139 170 R CA 2.141 58.031 56.100 -0.350 0.000 0.952 170 R CB -1.517 28.586 30.300 -0.328 0.000 0.854 170 R HN 0.057 nan 8.270 nan 0.000 0.436 171 D N 0.025 120.363 120.400 -0.103 0.000 2.092 171 D HA -0.153 4.488 4.640 0.001 0.000 0.193 171 D C 1.950 178.224 176.300 -0.043 0.000 0.994 171 D CA 1.744 55.704 54.000 -0.066 0.000 0.828 171 D CB -0.238 40.535 40.800 -0.046 0.000 0.963 171 D HN 0.272 nan 8.370 nan 0.000 0.450 172 L N 0.335 121.555 121.223 -0.004 0.000 2.046 172 L HA -0.122 4.219 4.340 0.001 0.000 0.208 172 L C 2.483 179.456 176.870 0.171 0.000 1.077 172 L CA 1.212 56.111 54.840 0.098 0.000 0.747 172 L CB -0.434 41.691 42.059 0.109 0.000 0.896 172 L HN -0.016 nan 8.230 nan 0.000 0.432 173 A N -0.613 122.266 122.820 0.100 0.000 1.930 173 A HA -0.152 4.169 4.320 0.001 0.000 0.217 173 A C 2.355 180.020 177.584 0.135 0.000 1.175 173 A CA 2.109 54.239 52.037 0.156 0.000 0.627 173 A CB -0.762 18.422 19.000 0.307 0.000 0.815 173 A HN 0.370 nan 8.150 nan 0.000 0.443 174 T N 0.016 114.587 114.554 0.028 0.000 2.857 174 T HA -0.068 4.283 4.350 0.001 0.000 0.266 174 T C 1.808 176.509 174.700 0.002 0.000 1.048 174 T CA 1.266 63.362 62.100 -0.007 0.000 1.139 174 T CB -0.295 68.517 68.868 -0.093 0.000 0.874 174 T HN 0.279 nan 8.240 nan 0.000 0.455 175 L N 1.095 122.311 121.223 -0.012 0.000 2.012 175 L HA -0.017 4.324 4.340 0.001 0.000 0.210 175 L C 2.358 179.262 176.870 0.057 0.000 1.073 175 L CA 1.845 56.629 54.840 -0.094 0.000 0.748 175 L CB -0.698 41.191 42.059 -0.284 0.000 0.891 175 L HN 0.172 nan 8.230 nan 0.000 0.431 176 M N -1.314 118.448 119.600 0.270 0.000 2.159 176 M HA -0.169 4.312 4.480 0.001 0.000 0.263 176 M C 1.980 178.348 176.300 0.114 0.000 1.063 176 M CA 1.681 57.129 55.300 0.247 0.000 1.110 176 M CB -0.664 32.016 32.600 0.134 0.000 1.374 176 M HN 0.343 nan 8.290 nan 0.000 0.411 177 L N 0.217 121.508 121.223 0.113 0.000 1.989 177 L HA -0.223 4.118 4.340 0.001 0.000 0.211 177 L C 2.068 178.971 176.870 0.056 0.000 1.071 177 L CA 2.057 56.964 54.840 0.112 0.000 0.749 177 L CB -0.916 41.229 42.059 0.143 0.000 0.890 177 L HN 0.308 nan 8.230 nan 0.000 0.431 178 K N -0.694 119.713 120.400 0.011 0.000 2.020 178 K HA -0.202 4.119 4.320 0.001 0.000 0.212 178 K C 2.032 178.608 176.600 -0.040 0.000 1.050 178 K CA 1.769 58.035 56.287 -0.034 0.000 0.929 178 K CB -0.346 32.091 32.500 -0.106 0.000 0.714 178 K HN 0.262 nan 8.250 nan 0.000 0.443 179 I N 0.822 121.366 120.570 -0.044 0.000 2.118 179 I HA -0.209 3.961 4.170 0.001 0.000 0.241 179 I C 2.538 178.647 176.117 -0.012 0.000 1.070 179 I CA 1.877 63.158 61.300 -0.032 0.000 1.327 179 I CB -1.849 36.160 38.000 0.016 0.000 1.034 179 I HN 0.318 nan 8.210 nan 0.000 0.405 180 G N 0.288 109.092 108.800 0.007 0.000 2.450 180 G HA2 -0.227 3.734 3.960 0.001 0.000 0.220 180 G HA3 -0.227 3.734 3.960 0.001 0.000 0.220 180 G C 1.420 176.324 174.900 0.008 0.000 1.130 180 G CA 0.261 45.364 45.100 0.006 0.000 0.760 180 G HN 0.393 nan 8.290 nan 0.000 0.557 181 Q N -0.119 119.691 119.800 0.016 0.000 2.482 181 Q HA 0.128 4.469 4.340 0.001 0.000 0.209 181 Q C 1.845 177.847 176.000 0.004 0.000 0.961 181 Q CA 0.767 56.581 55.803 0.017 0.000 0.945 181 Q CB 0.236 28.991 28.738 0.029 0.000 1.012 181 Q HN 0.611 nan 8.270 nan 0.000 0.515 182 G N 0.827 109.623 108.800 -0.006 0.000 2.159 182 G HA2 -0.224 3.737 3.960 0.001 0.000 0.227 182 G HA3 -0.224 3.737 3.960 0.001 0.000 0.227 182 G C -0.105 174.788 174.900 -0.012 0.000 0.986 182 G CA -0.041 45.054 45.100 -0.010 0.000 0.651 182 G HN 0.373 nan 8.290 nan 0.000 0.523 183 E N -0.738 119.450 120.200 -0.021 0.000 2.314 183 E HA 0.718 5.068 4.350 0.001 0.000 0.262 183 E C 1.599 178.168 176.600 -0.052 0.000 1.093 183 E CA -0.206 56.178 56.400 -0.026 0.000 0.908 183 E CB 1.031 30.711 29.700 -0.034 0.000 1.091 183 E HN 0.326 nan 8.360 nan 0.000 0.425 184 I N -1.734 118.819 120.570 -0.028 0.000 4.519 184 I HA -0.413 3.757 4.170 0.001 0.000 0.056 184 I C 0.080 176.211 176.117 0.024 0.000 0.610 184 I CA 1.211 62.497 61.300 -0.023 0.000 0.951 184 I CB -0.984 36.869 38.000 -0.245 0.000 0.858 184 I HN 0.417 nan 8.210 nan 0.000 0.164 185 L N 1.701 122.920 121.223 -0.007 0.000 2.331 185 L HA 0.462 4.802 4.340 0.001 0.000 0.275 185 L C 0.783 177.655 176.870 0.004 0.000 1.022 185 L CA -0.425 54.425 54.840 0.017 0.000 0.812 185 L CB 1.703 43.760 42.059 -0.003 0.000 1.257 185 L HN 0.386 nan 8.230 nan 0.000 0.435 186 S N 1.247 116.955 115.700 0.014 0.000 2.569 186 S HA 0.109 4.580 4.470 0.001 0.000 0.274 186 S C -1.896 172.691 174.600 -0.021 0.000 1.353 186 S CA -0.843 57.359 58.200 0.002 0.000 1.023 186 S CB 0.501 63.708 63.200 0.012 0.000 0.876 186 S HN 0.442 nan 8.310 nan 0.000 0.540 187 P HA -0.185 nan 4.420 nan 0.000 0.215 187 P C 1.608 178.879 177.300 -0.048 0.000 1.157 187 P CA 1.760 64.841 63.100 -0.031 0.000 0.874 187 P CB -0.074 31.615 31.700 -0.019 0.000 0.790 188 R N -1.131 119.347 120.500 -0.037 0.000 2.115 188 R HA 0.067 4.408 4.340 0.001 0.000 0.226 188 R C 2.048 178.292 176.300 -0.094 0.000 1.100 188 R CA 1.835 57.909 56.100 -0.043 0.000 0.980 188 R CB -1.645 28.649 30.300 -0.010 0.000 0.875 188 R HN -0.043 nan 8.270 nan 0.000 0.445 189 S N 0.602 116.240 115.700 -0.104 0.000 2.383 189 S HA -0.065 4.406 4.470 0.001 0.000 0.227 189 S C 1.838 176.188 174.600 -0.416 0.000 1.026 189 S CA 1.175 59.212 58.200 -0.270 0.000 0.981 189 S CB -0.281 62.878 63.200 -0.068 0.000 0.818 189 S HN 0.474 nan 8.310 nan 0.000 0.472 190 R N 1.315 121.689 120.500 -0.209 0.000 2.081 190 R HA -0.145 4.196 4.340 0.001 0.000 0.235 190 R C 1.465 177.655 176.300 -0.184 0.000 1.131 190 R CA 1.862 57.859 56.100 -0.172 0.000 0.960 190 R CB -0.369 29.878 30.300 -0.089 0.000 0.856 190 R HN 0.207 nan 8.270 nan 0.000 0.436 191 D N 0.102 120.412 120.400 -0.151 0.000 2.106 191 D HA -0.181 4.460 4.640 0.001 0.000 0.191 191 D C 2.039 178.253 176.300 -0.143 0.000 0.997 191 D CA 1.369 55.300 54.000 -0.116 0.000 0.834 191 D CB -0.173 40.581 40.800 -0.077 0.000 0.956 191 D HN 0.252 nan 8.370 nan 0.000 0.448 192 R N -0.154 120.213 120.500 -0.222 0.000 2.075 192 R HA -0.058 4.283 4.340 0.001 0.000 0.232 192 R C 2.484 178.634 176.300 -0.251 0.000 1.126 192 R CA 0.573 56.549 56.100 -0.208 0.000 0.963 192 R CB -0.457 29.735 30.300 -0.180 0.000 0.858 192 R HN 0.180 nan 8.270 nan 0.000 0.435 193 L N 0.908 121.836 121.223 -0.492 0.000 2.012 193 L HA -0.193 4.147 4.340 0.001 0.000 0.210 193 L C 1.942 178.764 176.870 -0.079 0.000 1.073 193 L CA 1.603 56.310 54.840 -0.221 0.000 0.748 193 L CB -0.170 41.772 42.059 -0.194 0.000 0.891 193 L HN 0.183 nan 8.230 nan 0.000 0.431 194 L N -0.411 120.749 121.223 -0.106 0.000 2.156 194 L HA -0.177 4.164 4.340 0.001 0.000 0.208 194 L C 2.243 179.076 176.870 -0.062 0.000 1.095 194 L CA 1.321 56.112 54.840 -0.082 0.000 0.770 194 L CB -0.756 41.256 42.059 -0.079 0.000 0.914 194 L HN 0.410 nan 8.230 nan 0.000 0.439 195 D N 0.831 121.199 120.400 -0.054 0.000 2.097 195 D HA -0.210 4.431 4.640 0.001 0.000 0.195 195 D C 2.126 178.415 176.300 -0.018 0.000 0.989 195 D CA 1.478 55.460 54.000 -0.030 0.000 0.827 195 D CB -0.008 40.780 40.800 -0.020 0.000 0.966 195 D HN 0.246 nan 8.370 nan 0.000 0.456 196 I N -0.115 120.455 120.570 -0.001 0.000 2.208 196 I HA -0.249 3.922 4.170 0.001 0.000 0.245 196 I C 2.373 178.470 176.117 -0.033 0.000 1.097 196 I CA 0.993 62.302 61.300 0.015 0.000 1.363 196 I CB -0.251 37.799 38.000 0.083 0.000 1.051 196 I HN 0.130 nan 8.210 nan 0.000 0.413 197 M N -0.426 119.139 119.600 -0.058 0.000 2.630 197 M HA -0.064 4.417 4.480 0.001 0.000 0.254 197 M C 1.751 177.970 176.300 -0.136 0.000 1.092 197 M CA 1.081 56.300 55.300 -0.135 0.000 1.087 197 M CB -0.162 32.335 32.600 -0.172 0.000 1.453 197 M HN 0.122 nan 8.290 nan 0.000 0.509 198 R N -0.193 120.265 120.500 -0.070 0.000 2.317 198 R HA 0.128 4.469 4.340 0.001 0.000 0.208 198 R C 0.799 177.086 176.300 -0.022 0.000 0.914 198 R CA 0.234 56.316 56.100 -0.030 0.000 1.060 198 R CB 0.345 30.633 30.300 -0.019 0.000 1.015 198 R HN 0.301 nan 8.270 nan 0.000 0.498 199 R N 0.779 121.254 120.500 -0.042 0.000 2.662 199 R HA 0.072 4.413 4.340 0.001 0.000 0.396 199 R C 0.003 176.277 176.300 -0.043 0.000 1.096 199 R CA -0.063 56.020 56.100 -0.027 0.000 1.081 199 R CB 1.114 31.404 30.300 -0.015 0.000 1.382 199 R HN 0.082 nan 8.270 nan 0.000 0.580 200 T N -2.314 112.189 114.554 -0.084 0.000 2.868 200 T HA 0.117 4.468 4.350 0.001 0.000 0.292 200 T C 1.374 176.052 174.700 -0.037 0.000 1.028 200 T CA -0.632 61.409 62.100 -0.100 0.000 1.059 200 T CB 1.692 70.422 68.868 -0.230 0.000 0.991 200 T HN 0.001 nan 8.240 nan 0.000 0.531 201 V N -1.294 118.605 119.914 -0.025 0.000 3.647 201 V HA 0.305 4.426 4.120 0.001 0.000 0.279 201 V C 0.755 176.859 176.094 0.018 0.000 1.314 201 V CA 0.320 62.620 62.300 0.000 0.000 1.125 201 V CB -1.175 30.647 31.823 -0.002 0.000 0.907 201 V HN 1.071 nan 8.190 nan 0.000 0.434 202 T N -0.744 113.829 114.554 0.032 0.000 3.053 202 T HA 0.507 4.858 4.350 0.001 0.000 0.363 202 T C -0.068 174.720 174.700 0.146 0.000 1.239 202 T CA -0.445 61.691 62.100 0.060 0.000 1.071 202 T CB 0.427 69.319 68.868 0.040 0.000 1.089 202 T HN 0.300 nan 8.240 nan 0.000 0.527 203 N N 1.411 120.168 118.700 0.094 0.000 2.291 203 N HA 0.063 4.804 4.740 0.001 0.000 0.244 203 N C 1.388 176.891 175.510 -0.010 0.000 1.216 203 N CA 0.040 53.133 53.050 0.071 0.000 0.879 203 N CB 1.176 39.701 38.487 0.063 0.000 1.167 203 N HN 0.816 nan 8.380 nan 0.000 0.515 204 T N -2.288 112.266 114.554 -0.001 0.000 3.148 204 T HA 0.237 4.588 4.350 0.001 0.000 0.253 204 T C 1.432 176.113 174.700 -0.031 0.000 1.134 204 T CA 0.320 62.409 62.100 -0.018 0.000 1.051 204 T CB 0.324 69.187 68.868 -0.008 0.000 0.959 204 T HN 0.008 nan 8.240 nan 0.000 0.525 205 L N -0.517 120.680 121.223 -0.044 0.000 2.613 205 L HA 0.447 4.788 4.340 0.001 0.000 0.200 205 L C 2.299 179.126 176.870 -0.072 0.000 1.467 205 L CA -0.569 54.244 54.840 -0.045 0.000 2.933 205 L CB -0.597 41.447 42.059 -0.025 0.000 2.750 205 L HN -0.013 nan 8.230 nan 0.000 0.990 206 L N 0.456 121.620 121.223 -0.100 0.000 2.021 206 L HA -0.194 4.147 4.340 0.001 0.000 0.215 206 L C -0.453 176.339 176.870 -0.130 0.000 1.074 206 L CA 1.746 56.534 54.840 -0.085 0.000 0.760 206 L CB -1.788 40.211 42.059 -0.101 0.000 0.889 206 L HN 0.338 nan 8.230 nan 0.000 0.433 207 P HA -0.156 nan 4.420 nan 0.000 0.219 207 P C 1.277 178.495 177.300 -0.136 0.000 1.146 207 P CA 1.604 64.584 63.100 -0.201 0.000 0.808 207 P CB -0.032 31.530 31.700 -0.229 0.000 0.779 208 A N -0.347 122.408 122.820 -0.108 0.000 2.119 208 A HA 0.065 4.386 4.320 0.001 0.000 0.217 208 A C 2.227 179.754 177.584 -0.096 0.000 1.153 208 A CA 1.565 53.550 52.037 -0.087 0.000 0.692 208 A CB -1.476 17.486 19.000 -0.063 0.000 0.799 208 A HN 0.303 nan 8.150 nan 0.000 0.458 209 G N -0.857 107.887 108.800 -0.093 0.000 3.042 209 G HA2 0.359 4.320 3.960 0.001 0.000 0.212 209 G HA3 0.359 4.320 3.960 0.001 0.000 0.212 209 G C 0.490 175.270 174.900 -0.199 0.000 1.166 209 G CA -0.295 44.747 45.100 -0.097 0.000 0.767 209 G HN 0.380 nan 8.290 nan 0.000 0.546 210 L N 1.098 122.150 121.223 -0.286 0.000 2.395 210 L HA 0.510 4.851 4.340 0.001 0.000 0.269 210 L C 1.251 177.684 176.870 -0.728 0.000 1.133 210 L CA -0.794 53.654 54.840 -0.654 0.000 0.812 210 L CB 0.853 42.682 42.059 -0.384 0.000 1.125 210 L HN 0.087 nan 8.230 nan 0.000 0.452 211 G N 0.976 109.005 108.800 -1.285 0.000 2.599 211 G HA2 0.188 4.149 3.960 0.001 0.000 0.264 211 G HA3 0.188 4.149 3.960 0.001 0.000 0.264 211 G C -0.440 174.325 174.900 -0.225 0.000 1.200 211 G CA -0.580 44.215 45.100 -0.508 0.000 0.896 211 G HN 0.648 nan 8.290 nan 0.000 0.536 212 K N -0.540 119.812 120.400 -0.080 0.000 2.448 212 K HA 0.394 4.714 4.320 0.001 0.000 0.278 212 K C 1.311 177.914 176.600 0.006 0.000 1.009 212 K CA 1.139 57.404 56.287 -0.036 0.000 0.995 212 K CB 0.188 32.679 32.500 -0.015 0.000 0.917 212 K HN 1.154 nan 8.250 nan 0.000 0.481 213 G N 1.796 110.597 108.800 0.000 0.000 2.217 213 G HA2 -0.287 3.674 3.960 0.001 0.000 0.246 213 G HA3 -0.287 3.674 3.960 0.001 0.000 0.246 213 G C 0.148 175.071 174.900 0.038 0.000 0.990 213 G CA 0.050 45.163 45.100 0.022 0.000 0.627 213 G HN 0.934 nan 8.290 nan 0.000 0.522 214 A N 0.398 123.244 122.820 0.044 0.000 2.351 214 A HA 0.751 5.072 4.320 0.001 0.000 0.257 214 A C 0.767 178.359 177.584 0.014 0.000 1.087 214 A CA 1.246 53.329 52.037 0.077 0.000 0.798 214 A CB 0.413 19.491 19.000 0.130 0.000 1.033 214 A HN 1.800 nan 8.150 nan 0.000 0.488 215 T N -0.649 113.909 114.554 0.007 0.000 2.887 215 T HA 0.673 5.024 4.350 0.001 0.000 0.288 215 T C -0.511 174.167 174.700 -0.038 0.000 1.021 215 T CA -0.507 61.584 62.100 -0.016 0.000 1.000 215 T CB 1.195 70.055 68.868 -0.013 0.000 1.034 215 T HN 0.891 nan 8.240 nan 0.000 0.467 216 I N 1.531 122.083 120.570 -0.031 0.000 2.534 216 I HA 0.657 4.828 4.170 0.001 0.000 0.288 216 I C -0.874 175.268 176.117 0.041 0.000 1.077 216 I CA -1.131 60.146 61.300 -0.038 0.000 1.051 216 I CB 1.489 39.433 38.000 -0.094 0.000 1.234 216 I HN 1.028 nan 8.210 nan 0.000 0.425 217 A N 7.711 130.525 122.820 -0.011 0.000 2.252 217 A HA 0.713 5.034 4.320 0.001 0.000 0.309 217 A C -0.683 176.872 177.584 -0.048 0.000 1.285 217 A CA -0.094 51.919 52.037 -0.040 0.000 0.900 217 A CB 0.055 18.992 19.000 -0.106 0.000 1.157 217 A HN 0.888 nan 8.150 nan 0.000 0.536 218 H N 0.485 119.439 119.070 -0.193 0.000 2.948 218 H HA 0.785 5.342 4.556 0.001 0.000 0.315 218 H C -1.849 173.374 175.328 -0.174 0.000 1.360 218 H CA -1.110 54.809 56.048 -0.216 0.000 1.125 218 H CB 1.403 31.079 29.762 -0.144 0.000 1.844 218 H HN 0.404 nan 8.280 nan 0.000 0.529 219 K N 1.468 121.735 120.400 -0.221 0.000 2.565 219 K HA 0.286 4.606 4.320 0.001 0.000 0.249 219 K C -0.873 175.728 176.600 0.003 0.000 0.958 219 K CA -0.118 56.065 56.287 -0.173 0.000 0.806 219 K CB 1.506 33.960 32.500 -0.076 0.000 1.194 219 K HN 0.943 nan 8.250 nan 0.000 0.434 220 T N -0.004 114.564 114.554 0.024 0.000 2.849 220 T HA 0.780 5.131 4.350 0.001 0.000 0.284 220 T C 0.405 175.117 174.700 0.020 0.000 1.004 220 T CA -0.527 61.606 62.100 0.055 0.000 1.021 220 T CB 1.439 70.348 68.868 0.068 0.000 1.013 220 T HN 0.582 nan 8.240 nan 0.000 0.527 221 G N 0.109 108.917 108.800 0.014 0.000 2.682 221 G HA2 0.532 4.493 3.960 0.001 0.000 0.300 221 G HA3 0.532 4.493 3.960 0.001 0.000 0.300 221 G C -2.054 172.843 174.900 -0.004 0.000 1.391 221 G CA -0.639 44.465 45.100 0.007 0.000 0.990 221 G HN 0.803 nan 8.290 nan 0.000 0.501 222 D N 0.948 121.343 120.400 -0.008 0.000 2.891 222 D HA 0.451 5.091 4.640 0.001 0.000 0.224 222 D C 0.287 176.571 176.300 -0.027 0.000 1.321 222 D CA -0.458 53.526 54.000 -0.027 0.000 0.929 222 D CB 1.589 42.367 40.800 -0.036 0.000 1.551 222 D HN 0.517 nan 8.370 nan 0.000 0.574 223 I N -0.275 120.275 120.570 -0.034 0.000 4.039 223 I HA 0.804 4.974 4.170 0.001 0.000 0.245 223 I C 1.412 177.466 176.117 -0.106 0.000 1.135 223 I CA -0.948 60.340 61.300 -0.019 0.000 1.354 223 I CB 0.437 38.455 38.000 0.028 0.000 1.382 223 I HN 0.308 nan 8.210 nan 0.000 0.455 224 G N 0.696 109.466 108.800 -0.051 0.000 2.456 224 G HA2 -0.018 3.942 3.960 0.001 0.000 0.213 224 G HA3 -0.018 3.942 3.960 0.001 0.000 0.213 224 G C 1.311 176.085 174.900 -0.211 0.000 1.215 224 G CA 0.941 45.834 45.100 -0.345 0.000 0.805 224 G HN 0.585 nan 8.290 nan 0.000 0.537 225 I N 0.353 120.930 120.570 0.012 0.000 2.567 225 I HA 0.058 4.229 4.170 0.001 0.000 0.257 225 I C 0.103 176.240 176.117 0.033 0.000 1.184 225 I CA 0.518 61.848 61.300 0.050 0.000 1.451 225 I CB -0.423 37.626 38.000 0.082 0.000 1.089 225 I HN -0.106 nan 8.210 nan 0.000 0.441 226 V N 0.283 120.204 119.914 0.012 0.000 2.808 226 V HA 0.574 4.695 4.120 0.001 0.000 0.308 226 V C -0.836 175.253 176.094 -0.009 0.000 1.099 226 V CA -0.871 61.450 62.300 0.035 0.000 0.920 226 V CB 2.673 34.548 31.823 0.088 0.000 1.014 226 V HN -0.179 nan 8.190 nan 0.000 0.425 227 V N 2.872 122.777 119.914 -0.015 0.000 2.686 227 V HA 1.037 5.158 4.120 0.001 0.000 0.306 227 V C 0.035 176.102 176.094 -0.045 0.000 1.065 227 V CA 0.728 63.009 62.300 -0.032 0.000 0.894 227 V CB 1.687 33.486 31.823 -0.039 0.000 1.004 227 V HN 1.255 nan 8.190 nan 0.000 0.424 228 G N 3.826 112.601 108.800 -0.041 0.000 2.600 228 G HA2 0.649 4.610 3.960 0.001 0.000 0.293 228 G HA3 0.649 4.610 3.960 0.001 0.000 0.293 228 G C -2.214 172.670 174.900 -0.026 0.000 1.408 228 G CA -0.302 44.762 45.100 -0.060 0.000 0.782 228 G HN 0.791 nan 8.290 nan 0.000 0.482 229 D N -1.462 118.919 120.400 -0.031 0.000 2.706 229 D HA 0.687 5.328 4.640 0.001 0.000 0.227 229 D C -0.848 175.438 176.300 -0.024 0.000 1.233 229 D CA 0.433 54.438 54.000 0.009 0.000 0.768 229 D CB 2.014 42.824 40.800 0.017 0.000 1.490 229 D HN 1.107 nan 8.370 nan 0.000 0.458 230 A N 0.815 123.633 122.820 -0.003 0.000 2.547 230 A HA 0.920 5.241 4.320 0.001 0.000 0.297 230 A C -0.171 177.368 177.584 -0.075 0.000 1.056 230 A CA 0.219 52.231 52.037 -0.043 0.000 0.688 230 A CB 1.636 20.636 19.000 0.001 0.000 1.282 230 A HN 0.963 nan 8.150 nan 0.000 0.400 231 G N -0.193 108.546 108.800 -0.101 0.000 2.393 231 G HA2 0.568 4.528 3.960 0.001 0.000 0.264 231 G HA3 0.568 4.528 3.960 0.001 0.000 0.264 231 G C -1.452 173.376 174.900 -0.120 0.000 1.221 231 G CA 0.071 45.077 45.100 -0.157 0.000 0.912 231 G HN 1.307 nan 8.290 nan 0.000 0.483 232 M N 0.742 120.261 119.600 -0.135 0.000 2.326 232 M HA 0.699 5.180 4.480 0.001 0.000 0.306 232 M C -1.509 174.671 176.300 -0.201 0.000 1.054 232 M CA -0.707 54.508 55.300 -0.141 0.000 0.922 232 M CB 2.259 34.799 32.600 -0.101 0.000 1.632 232 M HN 0.379 nan 8.290 nan 0.000 0.436 233 V N 3.869 123.561 119.914 -0.369 0.000 2.417 233 V HA 0.459 4.580 4.120 0.001 0.000 0.291 233 V C -0.808 175.115 176.094 -0.285 0.000 1.024 233 V CA -0.748 61.300 62.300 -0.420 0.000 0.861 233 V CB 1.857 33.168 31.823 -0.853 0.000 0.985 233 V HN 0.759 nan 8.190 nan 0.000 0.436 234 D N 5.376 125.705 120.400 -0.119 0.000 2.303 234 D HA 0.493 5.134 4.640 0.001 0.000 0.236 234 D C -0.347 175.975 176.300 0.035 0.000 1.068 234 D CA -0.218 53.756 54.000 -0.042 0.000 0.830 234 D CB 1.978 42.760 40.800 -0.030 0.000 1.109 234 D HN 0.396 nan 8.370 nan 0.000 0.496 235 M N 2.363 122.001 119.600 0.064 0.000 2.342 235 M HA 0.218 4.699 4.480 0.001 0.000 0.332 235 M C -1.507 174.837 176.300 0.074 0.000 1.166 235 M CA -1.799 53.573 55.300 0.121 0.000 1.086 235 M CB 1.368 34.001 32.600 0.055 0.000 1.541 235 M HN 0.018 nan 8.290 nan 0.000 0.462 236 P HA -0.124 nan 4.420 nan 0.000 0.222 236 P C 0.484 177.802 177.300 0.029 0.000 1.147 236 P CA 1.238 64.373 63.100 0.057 0.000 0.790 236 P CB -0.308 31.433 31.700 0.069 0.000 0.780 237 N N -0.619 118.094 118.700 0.020 0.000 2.550 237 N HA -0.011 4.730 4.740 0.001 0.000 0.186 237 N C 1.326 176.827 175.510 -0.015 0.000 1.110 237 N CA 1.299 54.347 53.050 -0.003 0.000 0.912 237 N CB -1.078 37.398 38.487 -0.018 0.000 0.968 237 N HN 0.240 nan 8.380 nan 0.000 0.448 238 G N -1.358 107.435 108.800 -0.011 0.000 2.201 238 G HA2 -0.247 3.714 3.960 0.001 0.000 0.212 238 G HA3 -0.247 3.714 3.960 0.001 0.000 0.212 238 G C -0.264 174.616 174.900 -0.034 0.000 0.994 238 G CA -0.038 45.050 45.100 -0.020 0.000 0.644 238 G HN 0.464 nan 8.290 nan 0.000 0.508 239 Q N -0.050 119.725 119.800 -0.042 0.000 2.368 239 Q HA 0.597 4.938 4.340 0.001 0.000 0.237 239 Q C 0.334 176.316 176.000 -0.030 0.000 0.987 239 Q CA -0.090 55.673 55.803 -0.066 0.000 0.896 239 Q CB 1.188 29.858 28.738 -0.114 0.000 1.241 239 Q HN 0.470 nan 8.270 nan 0.000 0.485 240 R N 1.067 121.540 120.500 -0.046 0.000 2.725 240 R HA 0.478 4.819 4.340 0.001 0.000 0.277 240 R C -1.896 174.425 176.300 0.036 0.000 0.987 240 R CA -0.500 55.587 56.100 -0.022 0.000 0.901 240 R CB 1.388 31.664 30.300 -0.041 0.000 1.207 240 R HN 0.705 nan 8.270 nan 0.000 0.463 241 Y N 0.359 120.643 120.300 -0.027 0.000 2.571 241 Y HA 0.557 5.107 4.550 0.000 0.000 0.341 241 Y C -1.208 174.753 175.900 0.103 0.000 1.076 241 Y CA -1.286 56.825 58.100 0.018 0.000 1.029 241 Y CB 1.024 39.566 38.460 0.136 0.000 1.308 241 Y HN 0.319 nan 8.280 nan 0.000 0.461 242 V N 0.352 120.446 119.914 0.300 0.000 2.617 242 V HA 1.014 5.135 4.120 0.001 0.000 0.298 242 V C -0.184 176.053 176.094 0.238 0.000 1.048 242 V CA -0.313 62.116 62.300 0.215 0.000 0.964 242 V CB 0.751 32.720 31.823 0.243 0.000 1.004 242 V HN 1.497 nan 8.190 nan 0.000 0.466 243 A N 3.071 125.902 122.820 0.018 0.000 2.455 243 A HA 1.006 5.327 4.320 0.001 0.000 0.300 243 A C -0.364 177.016 177.584 -0.339 0.000 1.040 243 A CA -0.145 51.661 52.037 -0.386 0.000 0.697 243 A CB 1.659 20.581 19.000 -0.129 0.000 1.265 243 A HN 2.454 nan 8.150 nan 0.000 0.407 244 A N 1.947 124.475 122.820 -0.486 0.000 2.488 244 A HA 0.813 5.134 4.320 0.001 0.000 0.295 244 A C -0.935 176.493 177.584 -0.259 0.000 1.045 244 A CA -0.144 51.753 52.037 -0.233 0.000 0.703 244 A CB 1.286 20.243 19.000 -0.071 0.000 1.271 244 A HN 1.661 nan 8.150 nan 0.000 0.400 245 M N 3.309 122.803 119.600 -0.177 0.000 2.371 245 M HA 0.711 5.192 4.480 0.001 0.000 0.287 245 M C -2.030 174.144 176.300 -0.210 0.000 1.149 245 M CA -0.492 54.720 55.300 -0.147 0.000 0.929 245 M CB 1.813 34.398 32.600 -0.025 0.000 1.683 245 M HN 0.661 nan 8.290 nan 0.000 0.470 246 M N 4.422 123.790 119.600 -0.388 0.000 2.457 246 M HA 0.637 5.118 4.480 0.001 0.000 0.300 246 M C -1.452 174.584 176.300 -0.440 0.000 1.141 246 M CA -0.815 54.172 55.300 -0.521 0.000 0.901 246 M CB 1.918 33.917 32.600 -1.001 0.000 1.687 246 M HN 0.483 nan 8.290 nan 0.000 0.449 247 V N 2.553 122.371 119.914 -0.160 0.000 2.488 247 V HA 0.357 4.477 4.120 0.001 0.000 0.293 247 V C -0.135 176.024 176.094 0.108 0.000 1.027 247 V CA -1.044 61.267 62.300 0.018 0.000 0.862 247 V CB 1.987 33.815 31.823 0.007 0.000 1.008 247 V HN 0.738 nan 8.190 nan 0.000 0.428 248 K N 5.324 125.864 120.400 0.233 0.000 2.368 248 K HA 0.597 4.918 4.320 0.001 0.000 0.282 248 K C 0.085 176.744 176.600 0.099 0.000 1.035 248 K CA -0.303 56.087 56.287 0.172 0.000 0.973 248 K CB 0.819 33.425 32.500 0.178 0.000 0.957 248 K HN 0.822 nan 8.250 nan 0.000 0.474 249 R N 1.774 122.313 120.500 0.064 0.000 2.764 249 R HA 0.458 4.799 4.340 0.001 0.000 0.270 249 R C -3.137 173.190 176.300 0.046 0.000 1.014 249 R CA -2.302 53.824 56.100 0.043 0.000 0.904 249 R CB 0.479 30.789 30.300 0.016 0.000 1.236 249 R HN 0.220 nan 8.270 nan 0.000 0.466 250 P HA -0.119 nan 4.420 nan 0.000 0.266 250 P C -1.022 176.329 177.300 0.085 0.000 1.193 250 P CA 0.023 63.169 63.100 0.077 0.000 0.770 250 P CB 0.135 31.875 31.700 0.067 0.000 0.836 251 Y N 3.605 123.919 120.300 0.023 0.000 2.846 251 Y HA -0.219 4.331 4.550 -0.001 0.000 0.352 251 Y C 1.291 177.203 175.900 0.020 0.000 1.298 251 Y CA 1.282 59.395 58.100 0.022 0.000 1.634 251 Y CB -1.132 37.339 38.460 0.019 0.000 1.214 251 Y HN 0.552 nan 8.280 nan 0.000 0.529 252 N N 2.556 121.006 118.700 -0.418 0.000 2.741 252 N HA -0.331 4.410 4.740 0.001 0.000 0.251 252 N C -1.004 174.462 175.510 -0.072 0.000 1.112 252 N CA 0.647 53.539 53.050 -0.263 0.000 0.750 252 N CB -0.675 37.696 38.487 -0.195 0.000 1.119 252 N HN 0.648 nan 8.380 nan 0.000 0.561 253 D N 0.897 121.274 120.400 -0.039 0.000 2.412 253 D HA 0.027 4.667 4.640 0.001 0.000 0.257 253 D C -1.051 175.240 176.300 -0.014 0.000 1.217 253 D CA -1.405 52.593 54.000 -0.003 0.000 0.897 253 D CB 0.942 41.749 40.800 0.012 0.000 1.132 253 D HN 0.218 nan 8.370 nan 0.000 0.493 254 P HA -0.060 nan 4.420 nan 0.000 0.230 254 P C 1.067 178.363 177.300 -0.005 0.000 1.158 254 P CA 0.502 63.597 63.100 -0.008 0.000 0.769 254 P CB 0.366 32.064 31.700 -0.003 0.000 0.807 255 R N -0.106 120.394 120.500 0.001 0.000 2.120 255 R HA -0.046 4.294 4.340 0.001 0.000 0.234 255 R C 2.628 178.930 176.300 0.002 0.000 1.123 255 R CA 1.513 57.615 56.100 0.003 0.000 0.975 255 R CB -1.200 29.106 30.300 0.009 0.000 0.866 255 R HN 0.246 nan 8.270 nan 0.000 0.446 256 G N 0.711 109.512 108.800 0.000 0.000 2.421 256 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 256 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 256 G C 1.536 176.432 174.900 -0.006 0.000 1.171 256 G CA 1.048 46.148 45.100 -0.000 0.000 0.775 256 G HN 0.458 nan 8.290 nan 0.000 0.543 257 S N 0.570 116.262 115.700 -0.013 0.000 2.406 257 S HA -0.031 4.440 4.470 0.001 0.000 0.228 257 S C 2.025 176.619 174.600 -0.010 0.000 1.020 257 S CA 1.593 59.785 58.200 -0.014 0.000 0.965 257 S CB -0.065 63.124 63.200 -0.019 0.000 0.798 257 S HN 0.361 nan 8.310 nan 0.000 0.488 258 E N 1.542 121.736 120.200 -0.009 0.000 2.106 258 E HA -0.051 4.300 4.350 0.001 0.000 0.192 258 E C 1.833 178.428 176.600 -0.007 0.000 0.984 258 E CA 0.813 57.207 56.400 -0.009 0.000 0.806 258 E CB -0.655 29.040 29.700 -0.008 0.000 0.750 258 E HN 0.438 nan 8.360 nan 0.000 0.458 259 L N 0.437 121.659 121.223 -0.001 0.000 2.042 259 L HA -0.106 4.235 4.340 0.001 0.000 0.210 259 L C 2.123 178.999 176.870 0.009 0.000 1.076 259 L CA 1.654 56.496 54.840 0.004 0.000 0.749 259 L CB -0.448 41.618 42.059 0.011 0.000 0.893 259 L HN 0.280 nan 8.230 nan 0.000 0.432 260 I N -0.902 119.675 120.570 0.012 0.000 2.179 260 I HA -0.330 3.841 4.170 0.001 0.000 0.242 260 I C 2.610 178.742 176.117 0.024 0.000 1.088 260 I CA 1.368 62.685 61.300 0.027 0.000 1.357 260 I CB -0.406 37.602 38.000 0.013 0.000 1.051 260 I HN 0.234 nan 8.210 nan 0.000 0.409 261 R N 0.568 121.068 120.500 -0.000 0.000 2.083 261 R HA -0.211 4.130 4.340 0.001 0.000 0.237 261 R C 2.362 178.649 176.300 -0.022 0.000 1.137 261 R CA 1.553 57.645 56.100 -0.015 0.000 0.951 261 R CB -0.414 29.871 30.300 -0.025 0.000 0.851 261 R HN 0.502 nan 8.270 nan 0.000 0.434 262 Q N 0.059 119.845 119.800 -0.023 0.000 2.050 262 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 262 Q C 2.299 178.263 176.000 -0.060 0.000 0.980 262 Q CA 1.664 57.444 55.803 -0.038 0.000 0.840 262 Q CB -0.131 28.589 28.738 -0.031 0.000 0.898 262 Q HN 0.179 nan 8.270 nan 0.000 0.424 263 V N 0.556 120.441 119.914 -0.048 0.000 2.295 263 V HA -0.283 3.838 4.120 0.001 0.000 0.246 263 V C 2.408 178.404 176.094 -0.164 0.000 1.049 263 V CA 1.934 64.175 62.300 -0.097 0.000 1.024 263 V CB -0.754 31.061 31.823 -0.012 0.000 0.648 263 V HN 0.382 nan 8.190 nan 0.000 0.447 264 S N -0.544 115.140 115.700 -0.026 0.000 2.365 264 S HA -0.315 4.156 4.470 0.001 0.000 0.225 264 S C 2.222 176.792 174.600 -0.051 0.000 1.039 264 S CA 2.277 60.490 58.200 0.022 0.000 1.033 264 S CB -0.336 62.921 63.200 0.095 0.000 0.887 264 S HN 0.531 nan 8.310 nan 0.000 0.447 265 R N -0.206 120.258 120.500 -0.060 0.000 2.083 265 R HA -0.027 4.314 4.340 0.001 0.000 0.237 265 R C 2.583 178.828 176.300 -0.091 0.000 1.137 265 R CA 2.020 58.087 56.100 -0.056 0.000 0.951 265 R CB -0.307 29.957 30.300 -0.060 0.000 0.851 265 R HN 0.488 nan 8.270 nan 0.000 0.434 266 M N -0.447 119.058 119.600 -0.158 0.000 2.117 266 M HA -0.186 4.295 4.480 0.001 0.000 0.262 266 M C 2.211 178.301 176.300 -0.349 0.000 1.065 266 M CA 1.469 56.643 55.300 -0.210 0.000 1.114 266 M CB -0.077 32.399 32.600 -0.206 0.000 1.361 266 M HN 0.048 nan 8.290 nan 0.000 0.408 267 V N -0.828 118.770 119.914 -0.527 0.000 2.261 267 V HA -0.296 3.825 4.120 0.001 0.000 0.246 267 V C 2.101 177.670 176.094 -0.875 0.000 1.047 267 V CA 1.974 63.721 62.300 -0.921 0.000 1.015 267 V CB -0.923 30.101 31.823 -1.333 0.000 0.642 267 V HN 0.397 nan 8.190 nan 0.000 0.446 268 Y N 0.980 120.970 120.300 -0.516 0.000 2.081 268 Y HA -0.334 4.218 4.550 0.003 0.000 0.280 268 Y C 2.748 178.545 175.900 -0.172 0.000 1.163 268 Y CA 2.276 60.243 58.100 -0.221 0.000 1.135 268 Y CB -0.284 38.175 38.460 -0.001 0.000 0.970 268 Y HN 0.299 nan 8.280 nan 0.000 0.498 269 Q N -0.563 119.248 119.800 0.019 0.000 2.124 269 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 269 Q C 2.513 178.438 176.000 -0.125 0.000 0.977 269 Q CA 1.257 57.051 55.803 -0.015 0.000 0.850 269 Q CB -0.386 28.349 28.738 -0.005 0.000 0.901 269 Q HN 0.620 nan 8.270 nan 0.000 0.429 270 A N 0.597 123.270 122.820 -0.245 0.000 1.908 270 A HA -0.180 4.141 4.320 0.001 0.000 0.218 270 A C 1.689 179.221 177.584 -0.086 0.000 1.181 270 A CA 1.268 53.170 52.037 -0.224 0.000 0.627 270 A CB -0.587 18.193 19.000 -0.367 0.000 0.818 270 A HN 0.286 nan 8.150 nan 0.000 0.445 271 F N 0.179 119.955 119.950 -0.289 0.000 2.259 271 F HA -0.010 4.518 4.527 0.003 0.000 0.298 271 F C 2.336 177.976 175.800 -0.267 0.000 1.088 271 F CA 0.737 58.550 58.000 -0.311 0.000 1.358 271 F CB -1.025 37.712 39.000 -0.437 0.000 1.040 271 F HN 0.367 nan 8.300 nan 0.000 0.505 272 E N 0.369 120.508 120.200 -0.102 0.000 2.058 272 E HA -0.225 4.126 4.350 0.001 0.000 0.194 272 E C 2.050 178.624 176.600 -0.042 0.000 0.997 272 E CA 1.395 57.740 56.400 -0.092 0.000 0.801 272 E CB -0.147 29.516 29.700 -0.061 0.000 0.746 272 E HN 0.367 nan 8.360 nan 0.000 0.450 273 K N 0.311 120.691 120.400 -0.034 0.000 2.155 273 K HA -0.038 4.283 4.320 0.001 0.000 0.203 273 K C 2.024 178.610 176.600 -0.023 0.000 1.052 273 K CA 0.627 56.898 56.287 -0.026 0.000 0.948 273 K CB 0.079 32.561 32.500 -0.030 0.000 0.728 273 K HN 0.093 nan 8.250 nan 0.000 0.448 274 L N 1.132 122.346 121.223 -0.016 0.000 2.418 274 L HA -0.011 4.330 4.340 0.001 0.000 0.218 274 L C 1.374 178.218 176.870 -0.043 0.000 1.125 274 L CA -0.108 54.720 54.840 -0.020 0.000 0.835 274 L CB -0.141 41.921 42.059 0.004 0.000 0.953 274 L HN 0.143 nan 8.230 nan 0.000 0.454 275 S N 0.000 115.669 115.700 -0.051 0.000 2.498 275 S HA 0.000 4.471 4.470 0.001 0.000 0.327 275 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 275 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517