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 3o7l_1_B DATA FIRST_RESID 17 DATA SEQUENCE EFLAKAKEDF LKKWETPSQN TAQLDQFDRI KTLGTXXXGR VMLVKHKESG DATA SEQUENCE NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL EFSFKDNSNL DATA SEQUENCE YMVMEYVAGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY LHSLDLIYRD DATA SEQUENCE LKPENLIIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA PEIIISKGYN DATA SEQUENCE KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR FPSHFSSDLK DATA SEQUENCE DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY QRKVEAPFIP DATA SEQUENCE KFKGPGDTSN FDDYEEEEIR VSXXXXCGKE FTEF 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.615 176.600 0.025 0.000 1.382 17 E CA 0.000 56.410 56.400 0.017 0.000 0.976 17 E CB 0.000 29.708 29.700 0.013 0.000 0.812 18 F N 1.886 121.848 119.950 0.020 0.000 2.026 18 F HA 0.177 4.720 4.527 0.026 0.000 0.296 18 F C 2.852 178.694 175.800 0.070 0.000 1.133 18 F CA 2.382 60.401 58.000 0.031 0.000 1.188 18 F CB -1.308 37.686 39.000 -0.010 0.000 0.968 18 F HN 0.279 nan 8.300 nan 0.000 0.476 19 L N 0.362 121.631 121.223 0.076 0.000 2.064 19 L HA -0.305 4.051 4.340 0.026 0.000 0.216 19 L C 3.112 180.027 176.870 0.075 0.000 1.077 19 L CA 1.487 56.386 54.840 0.098 0.000 0.766 19 L CB -1.160 40.942 42.059 0.072 0.000 0.890 19 L HN 0.535 nan 8.230 nan 0.000 0.435 20 A N 0.308 123.159 122.820 0.052 0.000 1.892 20 A HA -0.322 4.013 4.320 0.026 0.000 0.218 20 A C 2.625 180.239 177.584 0.050 0.000 1.188 20 A CA 3.033 55.095 52.037 0.041 0.000 0.631 20 A CB -0.798 18.221 19.000 0.031 0.000 0.822 20 A HN 0.415 nan 8.150 nan 0.000 0.447 21 K N -0.909 119.527 120.400 0.061 0.000 2.116 21 K HA 0.384 4.720 4.320 0.026 0.000 0.203 21 K C 2.383 179.041 176.600 0.096 0.000 1.052 21 K CA 1.617 57.944 56.287 0.067 0.000 0.952 21 K CB -1.282 31.255 32.500 0.061 0.000 0.729 21 K HN 0.908 nan 8.250 nan 0.000 0.446 22 A N 1.277 124.179 122.820 0.137 0.000 1.902 22 A HA 0.035 4.370 4.320 0.026 0.000 0.217 22 A C 2.628 180.301 177.584 0.148 0.000 1.181 22 A CA 2.645 54.814 52.037 0.220 0.000 0.623 22 A CB -0.836 18.390 19.000 0.378 0.000 0.818 22 A HN 0.656 nan 8.150 nan 0.000 0.443 23 K N 0.005 120.453 120.400 0.080 0.000 2.362 23 K HA -0.059 4.277 4.320 0.026 0.000 0.200 23 K C 1.811 178.433 176.600 0.037 0.000 1.046 23 K CA 1.592 57.895 56.287 0.027 0.000 0.952 23 K CB -0.441 32.066 32.500 0.013 0.000 0.753 23 K HN 0.689 nan 8.250 nan 0.000 0.466 24 E N 0.401 120.633 120.200 0.053 0.000 2.045 24 E HA -0.112 4.254 4.350 0.026 0.000 0.190 24 E C 2.297 178.929 176.600 0.054 0.000 0.968 24 E CA 1.302 57.730 56.400 0.047 0.000 0.813 24 E CB -0.127 29.600 29.700 0.045 0.000 0.780 24 E HN 0.585 nan 8.360 nan 0.000 0.455 25 D N -0.464 119.978 120.400 0.071 0.000 2.178 25 D HA -0.190 4.465 4.640 0.026 0.000 0.201 25 D C 1.992 178.340 176.300 0.079 0.000 0.980 25 D CA 1.823 55.868 54.000 0.074 0.000 0.842 25 D CB -1.242 39.610 40.800 0.086 0.000 0.948 25 D HN 0.270 nan 8.370 nan 0.000 0.472 26 F N 0.168 120.173 119.950 0.092 0.000 2.234 26 F HA 0.270 4.812 4.527 0.026 0.000 0.299 26 F C 2.403 178.233 175.800 0.050 0.000 1.087 26 F CA 1.264 59.313 58.000 0.081 0.000 1.340 26 F CB -0.590 38.447 39.000 0.061 0.000 1.031 26 F HN 0.311 nan 8.300 nan 0.000 0.500 27 L N 0.907 122.154 121.223 0.041 0.000 2.044 27 L HA -0.033 4.323 4.340 0.026 0.000 0.205 27 L C 2.948 179.838 176.870 0.033 0.000 1.075 27 L CA 2.482 57.341 54.840 0.031 0.000 0.747 27 L CB -1.446 40.628 42.059 0.026 0.000 0.903 27 L HN 0.413 nan 8.230 nan 0.000 0.435 28 K N 0.343 120.765 120.400 0.036 0.000 2.044 28 K HA -0.250 4.086 4.320 0.026 0.000 0.210 28 K C 2.298 178.918 176.600 0.033 0.000 1.049 28 K CA 2.475 58.782 56.287 0.033 0.000 0.927 28 K CB -1.412 31.109 32.500 0.035 0.000 0.713 28 K HN 0.500 nan 8.250 nan 0.000 0.443 29 K N -1.329 119.095 120.400 0.039 0.000 2.103 29 K HA 0.072 4.408 4.320 0.026 0.000 0.204 29 K C 2.548 179.169 176.600 0.035 0.000 1.052 29 K CA 1.788 58.097 56.287 0.038 0.000 0.945 29 K CB -1.765 30.762 32.500 0.044 0.000 0.722 29 K HN 1.141 nan 8.250 nan 0.000 0.443 30 W N 0.704 122.026 121.300 0.037 0.000 2.611 30 W HA 0.284 4.960 4.660 0.026 0.000 0.251 30 W C 1.893 178.431 176.519 0.032 0.000 1.265 30 W CA 1.562 58.929 57.345 0.035 0.000 1.295 30 W CB -0.449 29.032 29.460 0.035 0.000 1.129 30 W HN 0.719 nan 8.180 nan 0.000 0.630 31 E N -0.627 119.590 120.200 0.029 0.000 2.968 31 E HA 0.467 4.833 4.350 0.026 0.000 0.202 31 E C 0.494 177.109 176.600 0.025 0.000 0.979 31 E CA 0.777 57.193 56.400 0.026 0.000 1.192 31 E CB -0.087 29.627 29.700 0.023 0.000 1.059 31 E HN 1.002 nan 8.360 nan 0.000 0.470 32 T N 1.203 115.773 114.554 0.027 0.000 4.481 32 T HA 0.497 4.862 4.350 0.026 0.000 0.211 32 T C -2.342 172.374 174.700 0.027 0.000 0.923 32 T CA -0.369 61.747 62.100 0.026 0.000 1.441 32 T CB -0.317 68.565 68.868 0.024 0.000 0.771 32 T HN 0.121 nan 8.240 nan 0.000 0.586 33 P HA 0.718 nan 4.420 nan 0.000 0.286 33 P C 0.098 177.416 177.300 0.030 0.000 1.293 33 P CA -0.200 62.917 63.100 0.029 0.000 0.770 33 P CB 0.535 32.255 31.700 0.032 0.000 1.206 34 S N -1.518 114.200 115.700 0.030 0.000 2.532 34 S HA 0.668 5.154 4.470 0.026 0.000 0.299 34 S C -0.442 174.184 174.600 0.043 0.000 1.105 34 S CA -0.415 57.805 58.200 0.034 0.000 1.018 34 S CB 0.808 64.025 63.200 0.029 0.000 1.021 34 S HN 0.629 nan 8.310 nan 0.000 0.483 35 Q N -0.218 119.614 119.800 0.053 0.000 2.331 35 Q HA 0.777 5.132 4.340 0.026 0.000 0.272 35 Q C 0.135 176.190 176.000 0.091 0.000 1.062 35 Q CA 0.125 55.971 55.803 0.071 0.000 0.806 35 Q CB -0.192 28.586 28.738 0.067 0.000 1.312 35 Q HN 2.619 nan 8.270 nan 0.000 0.431 36 N N 0.040 118.825 118.700 0.141 0.000 2.771 36 N HA -0.124 4.631 4.740 0.026 0.000 0.249 36 N C 0.596 176.174 175.510 0.113 0.000 1.069 36 N CA 1.825 54.984 53.050 0.180 0.000 0.688 36 N CB -2.394 36.171 38.487 0.129 0.000 0.928 36 N HN 2.031 nan 8.380 nan 0.000 0.551 37 T N -3.810 110.824 114.554 0.132 0.000 3.273 37 T HA 0.701 5.066 4.350 0.026 0.000 0.254 37 T C 0.635 175.366 174.700 0.051 0.000 1.002 37 T CA 1.009 63.151 62.100 0.070 0.000 0.913 37 T CB -0.165 68.741 68.868 0.062 0.000 1.056 37 T HN 2.174 nan 8.240 nan 0.000 0.576 38 A N -0.587 122.220 122.820 -0.020 0.000 2.483 38 A HA 0.880 5.215 4.320 0.026 0.000 0.294 38 A C -1.324 175.669 177.584 -0.985 0.000 1.077 38 A CA -0.525 51.367 52.037 -0.241 0.000 0.633 38 A CB 0.350 19.436 19.000 0.144 0.000 1.318 38 A HN 0.970 nan 8.150 nan 0.000 0.455 39 Q N -2.067 117.111 119.800 -1.036 0.000 2.391 39 Q HA 0.807 5.163 4.340 0.026 0.000 0.279 39 Q C 0.762 176.434 176.000 -0.547 0.000 1.028 39 Q CA 0.249 55.387 55.803 -1.107 0.000 0.836 39 Q CB 0.411 28.853 28.738 -0.493 0.000 1.414 39 Q HN 2.562 nan 8.270 nan 0.000 0.397 40 L N -0.111 120.908 121.223 -0.341 0.000 2.089 40 L HA 0.053 4.409 4.340 0.026 0.000 0.213 40 L C 1.849 178.766 176.870 0.080 0.000 1.079 40 L CA 3.737 58.576 54.840 -0.002 0.000 0.758 40 L CB -1.775 40.234 42.059 -0.084 0.000 0.891 40 L HN 1.378 nan 8.230 nan 0.000 0.433 41 D N -1.450 118.929 120.400 -0.036 0.000 2.504 41 D HA 0.294 4.949 4.640 0.026 0.000 0.243 41 D C 1.447 177.686 176.300 -0.102 0.000 1.203 41 D CA 0.463 54.439 54.000 -0.040 0.000 0.847 41 D CB -0.424 40.339 40.800 -0.061 0.000 0.973 41 D HN 0.861 nan 8.370 nan 0.000 0.490 42 Q N -1.370 118.342 119.800 -0.147 0.000 2.139 42 Q HA 0.337 4.692 4.340 0.026 0.000 0.219 42 Q C -1.069 174.433 176.000 -0.829 0.000 0.805 42 Q CA -0.188 55.316 55.803 -0.497 0.000 1.024 42 Q CB 0.949 29.275 28.738 -0.687 0.000 1.163 42 Q HN 0.561 nan 8.270 nan 0.000 0.485 43 F N -1.169 118.766 119.950 -0.025 0.000 2.619 43 F HA 0.400 4.942 4.527 0.024 0.000 0.308 43 F C -0.181 175.612 175.800 -0.012 0.000 1.097 43 F CA -1.347 56.650 58.000 -0.005 0.000 0.953 43 F CB 1.150 40.171 39.000 0.036 0.000 1.287 43 F HN -0.173 nan 8.300 nan 0.000 0.446 44 D N 0.309 120.804 120.400 0.158 0.000 2.485 44 D HA 0.544 5.199 4.640 0.026 0.000 0.221 44 D C 0.414 176.769 176.300 0.091 0.000 1.112 44 D CA -0.668 53.387 54.000 0.092 0.000 0.911 44 D CB 0.473 41.299 40.800 0.043 0.000 1.019 44 D HN 0.981 nan 8.370 nan 0.000 0.516 45 R N 0.778 121.331 120.500 0.088 0.000 2.936 45 R HA 0.440 4.796 4.340 0.026 0.000 0.361 45 R C 1.504 177.827 176.300 0.040 0.000 0.873 45 R CA 0.720 56.853 56.100 0.055 0.000 1.041 45 R CB -1.800 28.529 30.300 0.048 0.000 0.924 45 R HN 1.396 nan 8.270 nan 0.000 0.401 46 I N 1.390 121.980 120.570 0.033 0.000 2.185 46 I HA 0.281 4.467 4.170 0.026 0.000 0.235 46 I C 1.230 177.359 176.117 0.020 0.000 1.069 46 I CA 2.008 63.327 61.300 0.031 0.000 1.354 46 I CB -0.423 37.602 38.000 0.043 0.000 1.093 46 I HN 0.794 nan 8.210 nan 0.000 0.411 47 K N -0.993 119.405 120.400 -0.004 0.000 2.509 47 K HA 0.530 4.865 4.320 0.026 0.000 0.266 47 K C -0.872 175.715 176.600 -0.023 0.000 0.987 47 K CA -0.403 55.887 56.287 0.005 0.000 0.868 47 K CB 2.041 34.557 32.500 0.027 0.000 1.421 47 K HN 0.366 nan 8.250 nan 0.000 0.444 48 T N 2.591 117.150 114.554 0.008 0.000 2.817 48 T HA 0.269 4.635 4.350 0.026 0.000 0.293 48 T C 0.889 175.556 174.700 -0.055 0.000 0.964 48 T CA -0.268 61.810 62.100 -0.036 0.000 1.085 48 T CB 0.583 69.450 68.868 -0.002 0.000 0.921 48 T HN 0.455 nan 8.240 nan 0.000 0.502 49 L N 2.149 123.257 121.223 -0.191 0.000 2.388 49 L HA 0.428 4.783 4.340 0.026 0.000 0.209 49 L C 1.301 178.011 176.870 -0.268 0.000 1.061 49 L CA 0.055 54.730 54.840 -0.274 0.000 0.834 49 L CB 0.223 42.000 42.059 -0.469 0.000 1.029 49 L HN 0.743 nan 8.230 nan 0.000 0.473 50 G N -1.678 106.849 108.800 -0.455 0.000 2.623 50 G HA2 0.566 4.541 3.960 0.026 0.000 0.290 50 G HA3 0.566 4.541 3.960 0.026 0.000 0.290 50 G C -1.365 173.203 174.900 -0.554 0.000 1.437 50 G CA -0.111 44.663 45.100 -0.542 0.000 0.798 50 G HN -0.223 nan 8.290 nan 0.000 0.488 56 R N -1.183 119.248 120.500 -0.116 0.000 2.621 56 R HA 0.883 5.238 4.340 0.026 0.000 0.284 56 R C -1.294 174.925 176.300 -0.135 0.000 0.998 56 R CA -0.480 55.540 56.100 -0.132 0.000 0.895 56 R CB 1.754 31.991 30.300 -0.105 0.000 1.195 56 R HN 1.375 nan 8.270 nan 0.000 0.450 57 V N 3.485 123.305 119.914 -0.157 0.000 2.487 57 V HA 0.653 4.789 4.120 0.026 0.000 0.298 57 V C -0.101 175.907 176.094 -0.144 0.000 1.028 57 V CA -0.642 61.576 62.300 -0.137 0.000 0.860 57 V CB 1.634 33.382 31.823 -0.126 0.000 0.991 57 V HN 0.922 nan 8.190 nan 0.000 0.427 58 M N 4.566 124.098 119.600 -0.112 0.000 2.383 58 M HA 0.493 4.988 4.480 0.026 0.000 0.325 58 M C -0.588 175.637 176.300 -0.124 0.000 1.092 58 M CA -0.662 54.574 55.300 -0.107 0.000 0.961 58 M CB 2.234 34.796 32.600 -0.062 0.000 1.672 58 M HN 0.475 nan 8.290 nan 0.000 0.438 59 L N 4.445 125.566 121.223 -0.172 0.000 2.534 59 L HA 0.370 4.726 4.340 0.026 0.000 0.271 59 L C -0.614 176.196 176.870 -0.099 0.000 1.178 59 L CA -0.132 54.566 54.840 -0.237 0.000 0.907 59 L CB 0.257 42.117 42.059 -0.332 0.000 1.164 59 L HN 0.705 nan 8.230 nan 0.000 0.482 60 V N 3.331 123.217 119.914 -0.048 0.000 2.960 60 V HA 0.825 4.960 4.120 0.026 0.000 0.315 60 V C -0.204 175.953 176.094 0.106 0.000 1.087 60 V CA -0.605 61.724 62.300 0.047 0.000 0.982 60 V CB 1.791 33.606 31.823 -0.014 0.000 1.039 60 V HN 0.694 nan 8.190 nan 0.000 0.437 61 K N 0.955 121.424 120.400 0.114 0.000 2.463 61 K HA 0.742 5.077 4.320 0.026 0.000 0.255 61 K C -0.094 176.551 176.600 0.074 0.000 0.942 61 K CA -0.089 56.150 56.287 -0.080 0.000 0.814 61 K CB 0.200 32.498 32.500 -0.337 0.000 1.122 61 K HN 2.513 nan 8.250 nan 0.000 0.425 62 H N 0.843 119.963 119.070 0.083 0.000 2.848 62 H HA 0.520 5.092 4.556 0.026 0.000 0.341 62 H C 1.679 176.885 175.328 -0.203 0.000 1.060 62 H CA 0.711 56.669 56.048 -0.150 0.000 1.444 62 H CB 0.383 30.087 29.762 -0.097 0.000 1.446 62 H HN 1.231 nan 8.280 nan 0.000 0.583 63 K N 1.873 122.109 120.400 -0.274 0.000 1.969 63 K HA -0.060 4.276 4.320 0.026 0.000 0.223 63 K C 2.570 179.079 176.600 -0.153 0.000 1.048 63 K CA 3.189 59.367 56.287 -0.182 0.000 0.983 63 K CB -1.631 30.757 32.500 -0.186 0.000 0.738 63 K HN 1.152 nan 8.250 nan 0.000 0.446 64 E N 1.146 121.247 120.200 -0.165 0.000 2.026 64 E HA -0.251 4.114 4.350 0.026 0.000 0.206 64 E C 2.438 178.986 176.600 -0.086 0.000 1.028 64 E CA 3.121 59.453 56.400 -0.114 0.000 0.845 64 E CB -1.439 28.193 29.700 -0.113 0.000 0.772 64 E HN 0.958 nan 8.360 nan 0.000 0.462 65 S N -1.271 114.383 115.700 -0.077 0.000 2.382 65 S HA 0.181 4.666 4.470 0.026 0.000 0.228 65 S C 2.397 176.958 174.600 -0.065 0.000 1.027 65 S CA 1.649 59.828 58.200 -0.036 0.000 0.991 65 S CB -0.433 62.789 63.200 0.037 0.000 0.823 65 S HN 1.923 nan 8.310 nan 0.000 0.469 66 G N 2.042 110.777 108.800 -0.109 0.000 2.284 66 G HA2 -0.314 3.661 3.960 0.026 0.000 0.261 66 G HA3 -0.314 3.661 3.960 0.026 0.000 0.261 66 G C 0.062 174.820 174.900 -0.237 0.000 0.997 66 G CA 0.267 45.275 45.100 -0.153 0.000 0.621 66 G HN 0.605 nan 8.290 nan 0.000 0.534 67 N N 1.121 119.705 118.700 -0.195 0.000 2.395 67 N HA 0.133 4.889 4.740 0.026 0.000 0.246 67 N C -0.238 174.988 175.510 -0.474 0.000 1.246 67 N CA 0.254 53.134 53.050 -0.283 0.000 0.879 67 N CB 0.114 38.408 38.487 -0.322 0.000 1.098 67 N HN 0.418 nan 8.380 nan 0.000 0.444 68 H N 1.612 120.492 119.070 -0.316 0.000 2.502 68 H HA 0.247 4.818 4.556 0.026 0.000 0.327 68 H C -0.635 174.446 175.328 -0.411 0.000 1.099 68 H CA 0.160 56.056 56.048 -0.252 0.000 1.323 68 H CB 0.706 30.393 29.762 -0.124 0.000 1.450 68 H HN 0.477 nan 8.280 nan 0.000 0.502 69 Y N -0.297 120.105 120.300 0.169 0.000 2.665 69 Y HA 0.493 5.058 4.550 0.026 0.000 0.336 69 Y C -0.091 175.830 175.900 0.036 0.000 1.085 69 Y CA -1.196 56.986 58.100 0.137 0.000 1.096 69 Y CB 1.330 39.854 38.460 0.108 0.000 1.301 69 Y HN 0.671 nan 8.280 nan 0.000 0.493 70 A N 1.735 124.708 122.820 0.255 0.000 2.288 70 A HA 0.655 4.991 4.320 0.026 0.000 0.320 70 A C -0.928 176.661 177.584 0.008 0.000 1.217 70 A CA -0.636 51.458 52.037 0.095 0.000 0.840 70 A CB 0.415 19.511 19.000 0.159 0.000 1.179 70 A HN 0.769 nan 8.150 nan 0.000 0.504 71 M N 3.489 123.048 119.600 -0.068 0.000 2.047 71 M HA 0.278 4.774 4.480 0.026 0.000 0.342 71 M C -0.212 176.030 176.300 -0.097 0.000 1.058 71 M CA -0.360 54.869 55.300 -0.119 0.000 0.991 71 M CB 0.506 32.994 32.600 -0.186 0.000 1.474 71 M HN 0.710 nan 8.290 nan 0.000 0.419 72 K N 5.459 125.796 120.400 -0.105 0.000 2.349 72 K HA 0.256 4.592 4.320 0.026 0.000 0.289 72 K C -0.878 175.619 176.600 -0.173 0.000 1.064 72 K CA -0.352 55.862 56.287 -0.121 0.000 0.947 72 K CB 0.383 32.818 32.500 -0.108 0.000 1.007 72 K HN 0.718 nan 8.250 nan 0.000 0.478 73 I N 4.585 125.040 120.570 -0.191 0.000 2.355 73 I HA 0.311 4.497 4.170 0.026 0.000 0.288 73 I C -1.517 174.399 176.117 -0.335 0.000 0.999 73 I CA -0.348 60.747 61.300 -0.341 0.000 1.163 73 I CB 0.907 38.767 38.000 -0.233 0.000 1.316 73 I HN 0.486 nan 8.210 nan 0.000 0.454 74 L N 6.499 127.469 121.223 -0.421 0.000 2.287 74 L HA 0.410 4.765 4.340 0.026 0.000 0.287 74 L C -0.133 176.543 176.870 -0.323 0.000 1.022 74 L CA -0.605 54.053 54.840 -0.302 0.000 0.814 74 L CB 1.353 43.258 42.059 -0.258 0.000 1.217 74 L HN 0.659 nan 8.230 nan 0.000 0.420 75 D N 4.179 124.453 120.400 -0.210 0.000 2.344 75 D HA 0.004 4.659 4.640 0.026 0.000 0.253 75 D C 0.927 177.145 176.300 -0.136 0.000 1.255 75 D CA 0.044 53.944 54.000 -0.167 0.000 0.894 75 D CB 1.042 41.785 40.800 -0.094 0.000 1.067 75 D HN 0.484 nan 8.370 nan 0.000 0.492 76 K N 2.549 122.835 120.400 -0.190 0.000 2.144 76 K HA -0.306 4.029 4.320 0.026 0.000 0.209 76 K C 2.123 178.770 176.600 0.080 0.000 1.047 76 K CA 2.171 58.368 56.287 -0.150 0.000 0.927 76 K CB 0.064 32.466 32.500 -0.163 0.000 0.716 76 K HN 0.574 nan 8.250 nan 0.000 0.454 77 Q N 1.219 121.041 119.800 0.037 0.000 2.204 77 Q HA -0.051 4.305 4.340 0.026 0.000 0.198 77 Q C 1.866 177.897 176.000 0.052 0.000 0.946 77 Q CA 1.399 57.238 55.803 0.060 0.000 0.859 77 Q CB -0.169 28.590 28.738 0.034 0.000 0.946 77 Q HN 0.208 nan 8.270 nan 0.000 0.474 78 K N -0.255 120.163 120.400 0.029 0.000 2.103 78 K HA 0.032 4.368 4.320 0.026 0.000 0.204 78 K C 2.053 178.684 176.600 0.051 0.000 1.052 78 K CA 1.050 57.354 56.287 0.029 0.000 0.945 78 K CB -0.226 32.280 32.500 0.008 0.000 0.722 78 K HN 0.306 nan 8.250 nan 0.000 0.443 79 V N 0.116 120.073 119.914 0.072 0.000 2.252 79 V HA -0.292 3.844 4.120 0.026 0.000 0.249 79 V C 2.098 178.268 176.094 0.127 0.000 1.056 79 V CA 1.813 64.187 62.300 0.123 0.000 1.022 79 V CB -0.401 31.548 31.823 0.209 0.000 0.641 79 V HN 0.094 nan 8.190 nan 0.000 0.445 80 V N 0.077 120.076 119.914 0.142 0.000 2.223 80 V HA -0.275 3.861 4.120 0.026 0.000 0.244 80 V C 2.925 179.043 176.094 0.040 0.000 1.045 80 V CA 2.829 65.172 62.300 0.072 0.000 1.000 80 V CB -1.159 30.708 31.823 0.073 0.000 0.635 80 V HN 0.643 nan 8.190 nan 0.000 0.445 81 K N -0.207 120.218 120.400 0.043 0.000 2.293 81 K HA -0.079 4.256 4.320 0.026 0.000 0.204 81 K C 1.850 178.467 176.600 0.029 0.000 1.045 81 K CA 2.298 58.602 56.287 0.029 0.000 0.933 81 K CB -1.594 30.922 32.500 0.028 0.000 0.736 81 K HN 0.751 nan 8.250 nan 0.000 0.463 82 L N -1.930 119.317 121.223 0.041 0.000 2.640 82 L HA 0.689 5.045 4.340 0.026 0.000 0.230 82 L C 1.686 178.585 176.870 0.047 0.000 1.123 82 L CA 1.456 56.324 54.840 0.047 0.000 0.900 82 L CB -1.766 40.328 42.059 0.060 0.000 1.146 82 L HN 1.204 nan 8.230 nan 0.000 0.484 83 K N 0.422 120.839 120.400 0.029 0.000 3.619 83 K HA -0.196 4.140 4.320 0.026 0.000 0.275 83 K C 0.476 177.080 176.600 0.006 0.000 0.993 83 K CA 1.214 57.501 56.287 -0.000 0.000 0.787 83 K CB -3.030 29.462 32.500 -0.014 0.000 1.431 83 K HN 0.900 nan 8.250 nan 0.000 0.451 84 Q N -1.030 118.793 119.800 0.040 0.000 2.139 84 Q HA 0.343 4.698 4.340 0.026 0.000 0.219 84 Q C 1.792 177.843 176.000 0.084 0.000 0.805 84 Q CA 0.383 56.240 55.803 0.091 0.000 1.024 84 Q CB 0.240 29.071 28.738 0.155 0.000 1.163 84 Q HN 0.804 nan 8.270 nan 0.000 0.485 85 I N 1.455 122.028 120.570 0.004 0.000 2.127 85 I HA -0.330 3.856 4.170 0.026 0.000 0.241 85 I C 2.667 178.785 176.117 0.002 0.000 1.075 85 I CA 2.148 63.426 61.300 -0.037 0.000 1.334 85 I CB -0.287 37.550 38.000 -0.271 0.000 1.040 85 I HN 0.302 nan 8.210 nan 0.000 0.405 86 E N 0.368 120.537 120.200 -0.052 0.000 2.058 86 E HA -0.300 4.066 4.350 0.026 0.000 0.194 86 E C 1.881 178.543 176.600 0.104 0.000 0.997 86 E CA 1.948 58.339 56.400 -0.015 0.000 0.801 86 E CB -1.425 28.226 29.700 -0.081 0.000 0.746 86 E HN 0.693 nan 8.360 nan 0.000 0.450 87 H N -0.082 119.040 119.070 0.087 0.000 2.353 87 H HA -0.117 4.454 4.556 0.025 0.000 0.298 87 H C 2.792 178.177 175.328 0.094 0.000 1.103 87 H CA 2.115 58.230 56.048 0.113 0.000 1.293 87 H CB 0.167 30.021 29.762 0.154 0.000 1.372 87 H HN 0.626 nan 8.280 nan 0.000 0.501 88 T N -0.853 113.836 114.554 0.224 0.000 2.852 88 T HA -0.053 4.313 4.350 0.026 0.000 0.256 88 T C 2.047 176.834 174.700 0.144 0.000 1.038 88 T CA 0.465 62.657 62.100 0.153 0.000 1.141 88 T CB -0.557 68.399 68.868 0.148 0.000 0.869 88 T HN 0.218 nan 8.240 nan 0.000 0.439 89 L N 1.263 122.590 121.223 0.174 0.000 2.263 89 L HA -0.111 4.244 4.340 0.026 0.000 0.216 89 L C 2.646 179.585 176.870 0.115 0.000 1.111 89 L CA 1.388 56.316 54.840 0.147 0.000 0.773 89 L CB -0.676 41.456 42.059 0.121 0.000 0.906 89 L HN 0.370 nan 8.230 nan 0.000 0.439 90 N N -0.160 118.620 118.700 0.134 0.000 2.240 90 N HA -0.153 4.603 4.740 0.026 0.000 0.187 90 N C 1.733 177.325 175.510 0.136 0.000 1.042 90 N CA 1.161 54.294 53.050 0.139 0.000 0.861 90 N CB 0.015 38.611 38.487 0.182 0.000 1.026 90 N HN 0.387 nan 8.380 nan 0.000 0.441 91 E N 0.322 120.612 120.200 0.149 0.000 2.065 91 E HA -0.306 4.060 4.350 0.026 0.000 0.201 91 E C 2.070 178.712 176.600 0.069 0.000 1.016 91 E CA 2.192 58.689 56.400 0.161 0.000 0.818 91 E CB -0.645 29.148 29.700 0.155 0.000 0.749 91 E HN 0.340 nan 8.360 nan 0.000 0.453 92 K N 1.795 122.222 120.400 0.046 0.000 2.034 92 K HA -0.243 4.092 4.320 0.026 0.000 0.214 92 K C 2.169 178.778 176.600 0.015 0.000 1.051 92 K CA 2.211 58.506 56.287 0.013 0.000 0.931 92 K CB -1.248 31.265 32.500 0.021 0.000 0.715 92 K HN 0.404 nan 8.250 nan 0.000 0.446 93 R N -0.005 120.522 120.500 0.045 0.000 2.127 93 R HA 0.005 4.360 4.340 0.026 0.000 0.238 93 R C 2.244 178.566 176.300 0.037 0.000 1.134 93 R CA 1.867 57.994 56.100 0.046 0.000 0.975 93 R CB -0.344 29.994 30.300 0.062 0.000 0.865 93 R HN 0.554 nan 8.270 nan 0.000 0.447 94 I N -0.166 120.430 120.570 0.043 0.000 2.628 94 I HA -0.137 4.049 4.170 0.026 0.000 0.255 94 I C 2.240 178.314 176.117 -0.072 0.000 1.119 94 I CA 0.276 61.602 61.300 0.044 0.000 1.448 94 I CB -0.134 37.960 38.000 0.157 0.000 1.133 94 I HN 0.190 nan 8.210 nan 0.000 0.438 95 L N 1.083 122.195 121.223 -0.184 0.000 2.042 95 L HA -0.321 4.034 4.340 0.026 0.000 0.210 95 L C 2.985 179.761 176.870 -0.156 0.000 1.076 95 L CA 2.349 56.989 54.840 -0.334 0.000 0.749 95 L CB -0.631 41.253 42.059 -0.292 0.000 0.893 95 L HN 0.394 nan 8.230 nan 0.000 0.432 96 Q N -1.101 118.653 119.800 -0.077 0.000 2.436 96 Q HA 0.016 4.372 4.340 0.026 0.000 0.209 96 Q C 1.721 177.717 176.000 -0.007 0.000 0.965 96 Q CA 1.321 57.103 55.803 -0.034 0.000 0.910 96 Q CB -0.521 28.210 28.738 -0.012 0.000 0.980 96 Q HN 0.691 nan 8.270 nan 0.000 0.491 97 A N -0.327 122.495 122.820 0.002 0.000 2.382 97 A HA 0.486 4.822 4.320 0.026 0.000 0.228 97 A C 1.079 178.707 177.584 0.074 0.000 1.217 97 A CA 0.618 52.677 52.037 0.037 0.000 0.923 97 A CB 0.102 19.127 19.000 0.041 0.000 0.979 97 A HN 0.817 nan 8.150 nan 0.000 0.515 98 V N -1.310 118.646 119.914 0.070 0.000 2.785 98 V HA 0.655 4.790 4.120 0.026 0.000 0.300 98 V C -0.503 175.690 176.094 0.165 0.000 1.062 98 V CA -0.906 61.507 62.300 0.188 0.000 1.029 98 V CB 1.338 33.291 31.823 0.216 0.000 1.024 98 V HN 0.255 nan 8.190 nan 0.000 0.477 99 N N 1.636 120.486 118.700 0.250 0.000 2.519 99 N HA 0.626 5.382 4.740 0.026 0.000 0.291 99 N C -1.773 173.722 175.510 -0.025 0.000 1.107 99 N CA -0.330 52.778 53.050 0.097 0.000 0.904 99 N CB 1.527 40.071 38.487 0.095 0.000 1.500 99 N HN 0.819 nan 8.380 nan 0.000 0.510 100 F N 3.567 123.327 119.950 -0.315 0.000 2.708 100 F HA 0.419 4.961 4.527 0.026 0.000 0.309 100 F C -1.867 173.687 175.800 -0.411 0.000 1.120 100 F CA -1.432 56.279 58.000 -0.481 0.000 0.978 100 F CB 1.781 40.336 39.000 -0.742 0.000 1.283 100 F HN 0.267 nan 8.300 nan 0.000 0.439 101 P HA -0.084 nan 4.420 nan 0.000 0.219 101 P C 0.436 177.276 177.300 -0.766 0.000 1.146 101 P CA 1.575 64.014 63.100 -1.102 0.000 0.808 101 P CB -0.003 30.586 31.700 -1.853 0.000 0.779 102 F N -2.012 117.900 119.950 -0.063 0.000 2.668 102 F HA 0.285 4.827 4.527 0.026 0.000 0.301 102 F C 0.589 176.459 175.800 0.117 0.000 1.106 102 F CA -0.616 57.422 58.000 0.063 0.000 1.289 102 F CB -0.547 38.524 39.000 0.119 0.000 1.006 102 F HN -0.249 nan 8.300 nan 0.000 0.535 103 L N 1.076 122.425 121.223 0.210 0.000 2.280 103 L HA 0.440 4.796 4.340 0.026 0.000 0.287 103 L C 0.008 176.933 176.870 0.092 0.000 1.023 103 L CA -1.030 53.923 54.840 0.188 0.000 0.819 103 L CB 1.450 43.628 42.059 0.198 0.000 1.212 103 L HN -0.255 nan 8.230 nan 0.000 0.420 104 V N 2.308 122.282 119.914 0.100 0.000 2.790 104 V HA -0.055 4.081 4.120 0.026 0.000 0.304 104 V C 0.926 177.025 176.094 0.008 0.000 1.142 104 V CA 0.253 62.589 62.300 0.060 0.000 1.282 104 V CB -0.184 31.686 31.823 0.079 0.000 0.877 104 V HN 0.856 nan 8.190 nan 0.000 0.504 105 K N 4.988 125.396 120.400 0.013 0.000 2.258 105 K HA 0.586 4.921 4.320 0.026 0.000 0.284 105 K C -0.678 175.910 176.600 -0.020 0.000 1.051 105 K CA -0.699 55.583 56.287 -0.008 0.000 0.923 105 K CB 0.973 33.477 32.500 0.007 0.000 1.046 105 K HN 0.657 nan 8.250 nan 0.000 0.474 106 L N 2.149 123.342 121.223 -0.050 0.000 2.361 106 L HA 0.262 4.617 4.340 0.026 0.000 0.278 106 L C 1.121 177.950 176.870 -0.068 0.000 1.113 106 L CA 0.369 55.172 54.840 -0.063 0.000 0.849 106 L CB 1.377 43.394 42.059 -0.071 0.000 1.155 106 L HN 0.906 nan 8.230 nan 0.000 0.452 107 E N 4.061 124.190 120.200 -0.119 0.000 2.307 107 E HA 0.336 4.701 4.350 0.026 0.000 0.195 107 E C -0.245 176.278 176.600 -0.128 0.000 0.975 107 E CA 1.105 57.402 56.400 -0.171 0.000 0.878 107 E CB 0.410 29.857 29.700 -0.421 0.000 0.845 107 E HN 0.434 nan 8.360 nan 0.000 0.488 108 F N -1.607 118.286 119.950 -0.096 0.000 2.817 108 F HA 0.761 5.303 4.527 0.026 0.000 0.317 108 F C -0.512 175.302 175.800 0.022 0.000 1.168 108 F CA -0.801 57.208 58.000 0.014 0.000 0.911 108 F CB 0.838 39.902 39.000 0.106 0.000 1.337 108 F HN -0.033 nan 8.300 nan 0.000 0.464 109 S N 0.106 115.882 115.700 0.126 0.000 2.558 109 S HA 1.064 5.549 4.470 0.026 0.000 0.277 109 S C -1.137 173.598 174.600 0.225 0.000 1.143 109 S CA 0.011 58.227 58.200 0.026 0.000 0.865 109 S CB 1.469 64.667 63.200 -0.004 0.000 1.102 109 S HN 2.594 nan 8.310 nan 0.000 0.454 110 F N -2.135 117.855 119.950 0.066 0.000 2.890 110 F HA 0.739 5.277 4.527 0.019 0.000 0.326 110 F C -0.779 175.123 175.800 0.169 0.000 1.143 110 F CA -0.638 57.407 58.000 0.076 0.000 0.906 110 F CB 0.537 39.561 39.000 0.039 0.000 1.303 110 F HN 0.908 nan 8.300 nan 0.000 0.447 111 K N -0.621 119.981 120.400 0.336 0.000 2.449 111 K HA 0.609 4.945 4.320 0.026 0.000 0.257 111 K C -0.462 176.350 176.600 0.353 0.000 0.989 111 K CA -0.259 56.184 56.287 0.260 0.000 0.916 111 K CB 0.155 32.689 32.500 0.057 0.000 1.136 111 K HN 1.362 nan 8.250 nan 0.000 0.439 112 D N 1.262 121.994 120.400 0.553 0.000 2.841 112 D HA 0.331 4.986 4.640 0.026 0.000 0.244 112 D C 1.113 177.551 176.300 0.229 0.000 1.228 112 D CA 1.012 55.236 54.000 0.373 0.000 0.872 112 D CB -1.532 39.483 40.800 0.359 0.000 1.082 112 D HN 1.704 nan 8.370 nan 0.000 0.457 113 N N -1.370 117.423 118.700 0.155 0.000 2.815 113 N HA -0.227 4.529 4.740 0.026 0.000 0.247 113 N C 1.285 176.830 175.510 0.059 0.000 1.030 113 N CA 2.029 55.133 53.050 0.089 0.000 0.881 113 N CB -2.117 36.418 38.487 0.080 0.000 1.134 113 N HN 0.833 nan 8.380 nan 0.000 0.582 114 S N -0.995 114.732 115.700 0.045 0.000 2.700 114 S HA 0.263 4.748 4.470 0.026 0.000 0.272 114 S C -0.563 173.982 174.600 -0.092 0.000 1.052 114 S CA 0.757 58.956 58.200 -0.002 0.000 1.317 114 S CB -0.153 63.064 63.200 0.027 0.000 1.212 114 S HN 1.229 nan 8.310 nan 0.000 0.675 115 N N 0.514 119.113 118.700 -0.168 0.000 2.815 115 N HA 0.324 5.079 4.740 0.026 0.000 0.253 115 N C -1.724 173.415 175.510 -0.618 0.000 1.202 115 N CA -0.846 51.968 53.050 -0.394 0.000 0.925 115 N CB 0.683 38.921 38.487 -0.414 0.000 1.622 115 N HN -0.033 nan 8.380 nan 0.000 0.497 116 L N 1.142 121.991 121.223 -0.624 0.000 2.439 116 L HA 0.291 4.647 4.340 0.026 0.000 0.269 116 L C -0.902 175.507 176.870 -0.768 0.000 1.179 116 L CA 0.345 54.852 54.840 -0.556 0.000 0.828 116 L CB -0.190 41.602 42.059 -0.444 0.000 1.106 116 L HN 0.526 nan 8.230 nan 0.000 0.467 117 Y N 2.549 122.579 120.300 -0.449 0.000 2.329 117 Y HA 0.564 5.124 4.550 0.016 0.000 0.328 117 Y C -0.208 175.368 175.900 -0.540 0.000 0.992 117 Y CA -0.552 57.191 58.100 -0.594 0.000 1.151 117 Y CB 1.545 39.349 38.460 -1.094 0.000 1.150 117 Y HN 0.429 nan 8.280 nan 0.000 0.450 118 M N 3.901 123.359 119.600 -0.236 0.000 2.227 118 M HA 0.546 5.041 4.480 0.026 0.000 0.335 118 M C -1.223 174.975 176.300 -0.170 0.000 1.053 118 M CA -0.745 54.446 55.300 -0.181 0.000 0.973 118 M CB 1.404 33.929 32.600 -0.125 0.000 1.623 118 M HN 0.338 nan 8.290 nan 0.000 0.434 119 V N 5.463 125.277 119.914 -0.166 0.000 2.370 119 V HA 0.544 4.680 4.120 0.026 0.000 0.283 119 V C -0.303 175.710 176.094 -0.135 0.000 1.023 119 V CA -0.399 61.800 62.300 -0.167 0.000 0.857 119 V CB 1.485 33.174 31.823 -0.223 0.000 0.985 119 V HN 0.882 nan 8.190 nan 0.000 0.443 120 M N 2.282 121.851 119.600 -0.052 0.000 2.690 120 M HA 0.606 5.102 4.480 0.026 0.000 0.302 120 M C 0.301 176.694 176.300 0.156 0.000 1.234 120 M CA -0.505 54.799 55.300 0.007 0.000 0.853 120 M CB 1.339 33.956 32.600 0.029 0.000 1.748 120 M HN 0.645 nan 8.290 nan 0.000 0.469 121 E N 0.508 120.824 120.200 0.192 0.000 2.534 121 E HA -0.033 4.333 4.350 0.026 0.000 0.264 121 E C -1.307 175.473 176.600 0.299 0.000 0.981 121 E CA 0.301 56.895 56.400 0.323 0.000 0.948 121 E CB -0.020 29.796 29.700 0.192 0.000 0.934 121 E HN 0.545 nan 8.360 nan 0.000 0.459 122 Y N 1.852 122.260 120.300 0.180 0.000 2.335 122 Y HA 0.417 4.983 4.550 0.027 0.000 0.331 122 Y C -0.185 175.748 175.900 0.055 0.000 1.094 122 Y CA -0.860 57.295 58.100 0.092 0.000 1.253 122 Y CB 1.058 39.561 38.460 0.072 0.000 1.203 122 Y HN 0.310 nan 8.280 nan 0.000 0.508 123 V N 7.723 127.390 119.914 -0.411 0.000 2.305 123 V HA 0.372 4.507 4.120 0.026 0.000 0.275 123 V C 0.675 176.434 176.094 -0.558 0.000 1.020 123 V CA -0.045 62.033 62.300 -0.369 0.000 0.811 123 V CB 0.331 32.109 31.823 -0.074 0.000 1.031 123 V HN 1.006 nan 8.190 nan 0.000 0.439 124 A N 3.200 125.494 122.820 -0.878 0.000 2.206 124 A HA 0.182 4.518 4.320 0.026 0.000 0.211 124 A C 2.127 179.552 177.584 -0.266 0.000 1.158 124 A CA 1.151 52.702 52.037 -0.810 0.000 0.761 124 A CB -0.156 18.110 19.000 -1.223 0.000 0.801 124 A HN 0.872 nan 8.150 nan 0.000 0.473 125 G N -0.639 108.016 108.800 -0.241 0.000 2.471 125 G HA2 0.374 4.350 3.960 0.026 0.000 0.219 125 G HA3 0.374 4.350 3.960 0.026 0.000 0.219 125 G C 1.009 175.883 174.900 -0.044 0.000 1.125 125 G CA 0.686 45.733 45.100 -0.089 0.000 0.775 125 G HN 1.671 nan 8.290 nan 0.000 0.548 126 G N -0.665 107.942 108.800 -0.322 0.000 2.661 126 G HA2 -0.109 3.867 3.960 0.026 0.000 0.685 126 G HA3 -0.109 3.867 3.960 0.026 0.000 0.685 126 G C -0.511 174.306 174.900 -0.137 0.000 1.298 126 G CA -0.464 44.219 45.100 -0.694 0.000 0.855 126 G HN 0.425 nan 8.290 nan 0.000 0.560 127 E N -0.144 119.998 120.200 -0.097 0.000 2.413 127 E HA 0.228 4.594 4.350 0.026 0.000 0.263 127 E C 1.796 178.497 176.600 0.169 0.000 1.015 127 E CA 0.205 56.663 56.400 0.096 0.000 0.916 127 E CB 0.756 30.555 29.700 0.164 0.000 0.947 127 E HN 0.573 nan 8.360 nan 0.000 0.440 128 M N 4.036 123.747 119.600 0.185 0.000 2.195 128 M HA -0.216 4.279 4.480 0.026 0.000 0.260 128 M C 1.670 178.109 176.300 0.230 0.000 1.066 128 M CA 1.556 56.988 55.300 0.220 0.000 1.089 128 M CB -0.106 32.532 32.600 0.062 0.000 1.377 128 M HN 0.724 nan 8.290 nan 0.000 0.411 129 F N 1.203 121.187 119.950 0.056 0.000 2.043 129 F HA -0.337 4.206 4.527 0.027 0.000 0.297 129 F C 2.464 178.262 175.800 -0.002 0.000 1.118 129 F CA 2.667 60.685 58.000 0.030 0.000 1.202 129 F CB -0.729 38.291 39.000 0.033 0.000 0.965 129 F HN 0.368 nan 8.300 nan 0.000 0.482 130 S N -0.576 115.165 115.700 0.068 0.000 2.382 130 S HA -0.247 4.238 4.470 0.026 0.000 0.228 130 S C 1.897 176.362 174.600 -0.225 0.000 1.027 130 S CA 1.407 59.531 58.200 -0.125 0.000 0.991 130 S CB -1.101 62.033 63.200 -0.109 0.000 0.823 130 S HN 0.573 nan 8.310 nan 0.000 0.469 131 H N 0.912 119.992 119.070 0.018 0.000 2.389 131 H HA 0.117 4.689 4.556 0.026 0.000 0.299 131 H C 2.228 177.571 175.328 0.025 0.000 1.081 131 H CA 1.343 57.408 56.048 0.028 0.000 1.345 131 H CB -0.550 29.245 29.762 0.055 0.000 1.393 131 H HN 0.319 nan 8.280 nan 0.000 0.520 132 L N 1.131 122.383 121.223 0.048 0.000 2.027 132 L HA -0.119 4.237 4.340 0.026 0.000 0.206 132 L C 2.511 179.194 176.870 -0.313 0.000 1.074 132 L CA 1.373 56.021 54.840 -0.320 0.000 0.745 132 L CB -0.203 41.569 42.059 -0.480 0.000 0.898 132 L HN -0.044 nan 8.230 nan 0.000 0.433 133 R N -0.319 119.950 120.500 -0.385 0.000 2.081 133 R HA -0.177 4.178 4.340 0.026 0.000 0.235 133 R C 2.362 178.556 176.300 -0.176 0.000 1.131 133 R CA 1.721 57.618 56.100 -0.338 0.000 0.960 133 R CB -0.928 29.070 30.300 -0.505 0.000 0.856 133 R HN 0.435 nan 8.270 nan 0.000 0.436 134 R N 0.728 121.152 120.500 -0.127 0.000 2.080 134 R HA -0.065 4.291 4.340 0.026 0.000 0.236 134 R C 2.299 178.582 176.300 -0.028 0.000 1.137 134 R CA 1.605 57.675 56.100 -0.050 0.000 0.943 134 R CB -0.260 30.035 30.300 -0.007 0.000 0.846 134 R HN 0.170 nan 8.270 nan 0.000 0.431 135 I N -0.931 119.630 120.570 -0.016 0.000 2.406 135 I HA 0.024 4.210 4.170 0.026 0.000 0.249 135 I C 1.833 177.927 176.117 -0.038 0.000 1.122 135 I CA 1.073 62.375 61.300 0.003 0.000 1.431 135 I CB -0.024 38.023 38.000 0.078 0.000 1.087 135 I HN 0.698 nan 8.210 nan 0.000 0.424 136 G N 1.624 110.363 108.800 -0.102 0.000 3.211 136 G HA2 -0.241 3.734 3.960 0.026 0.000 0.206 136 G HA3 -0.241 3.734 3.960 0.026 0.000 0.206 136 G C 0.450 175.245 174.900 -0.175 0.000 1.418 136 G CA 0.063 45.097 45.100 -0.110 0.000 0.958 136 G HN 0.497 nan 8.290 nan 0.000 0.567 137 R N -0.826 119.571 120.500 -0.172 0.000 2.629 137 R HA 0.688 5.044 4.340 0.026 0.000 0.266 137 R C -1.091 175.140 176.300 -0.114 0.000 1.051 137 R CA -1.017 54.931 56.100 -0.253 0.000 0.895 137 R CB 0.586 30.816 30.300 -0.116 0.000 1.246 137 R HN 0.222 nan 8.270 nan 0.000 0.459 138 F N 0.979 120.868 119.950 -0.103 0.000 2.370 138 F HA 0.432 4.974 4.527 0.026 0.000 0.324 138 F C 1.238 177.009 175.800 -0.047 0.000 1.116 138 F CA -1.040 56.886 58.000 -0.124 0.000 1.123 138 F CB 1.274 40.038 39.000 -0.393 0.000 1.238 138 F HN 0.742 nan 8.300 nan 0.000 0.536 139 S N 0.117 115.952 115.700 0.224 0.000 2.589 139 S HA 0.100 4.585 4.470 0.026 0.000 0.265 139 S C 0.882 175.558 174.600 0.127 0.000 1.342 139 S CA -0.483 57.782 58.200 0.108 0.000 1.005 139 S CB 0.575 63.813 63.200 0.062 0.000 0.909 139 S HN 0.678 nan 8.310 nan 0.000 0.555 140 E N 1.227 121.477 120.200 0.084 0.000 2.110 140 E HA -0.089 4.276 4.350 0.026 0.000 0.193 140 E C -0.825 175.792 176.600 0.028 0.000 0.988 140 E CA 1.343 57.830 56.400 0.145 0.000 0.804 140 E CB -1.130 28.680 29.700 0.183 0.000 0.745 140 E HN 0.614 nan 8.360 nan 0.000 0.458 141 P HA -0.156 nan 4.420 nan 0.000 0.216 141 P C 1.048 178.305 177.300 -0.072 0.000 1.153 141 P CA 1.206 64.219 63.100 -0.146 0.000 0.844 141 P CB -0.045 31.568 31.700 -0.144 0.000 0.787 142 H N -0.252 118.732 119.070 -0.144 0.000 2.290 142 H HA -0.134 4.438 4.556 0.026 0.000 0.298 142 H C 1.881 177.124 175.328 -0.141 0.000 1.087 142 H CA 1.303 57.219 56.048 -0.219 0.000 1.291 142 H CB -0.218 29.421 29.762 -0.205 0.000 1.369 142 H HN -0.022 nan 8.280 nan 0.000 0.492 143 A N 1.242 124.175 122.820 0.189 0.000 1.908 143 A HA -0.235 4.101 4.320 0.026 0.000 0.218 143 A C 2.395 180.165 177.584 0.311 0.000 1.181 143 A CA 1.733 53.951 52.037 0.302 0.000 0.627 143 A CB -0.760 18.439 19.000 0.332 0.000 0.818 143 A HN 0.551 nan 8.150 nan 0.000 0.445 144 R N -1.610 118.982 120.500 0.155 0.000 2.105 144 R HA -0.182 4.173 4.340 0.026 0.000 0.239 144 R C 1.936 178.275 176.300 0.064 0.000 1.135 144 R CA 1.891 57.944 56.100 -0.078 0.000 0.967 144 R CB -0.496 29.364 30.300 -0.732 0.000 0.861 144 R HN 0.487 nan 8.270 nan 0.000 0.442 145 F N 0.692 120.531 119.950 -0.185 0.000 2.095 145 F HA -0.237 4.306 4.527 0.026 0.000 0.298 145 F C 1.409 177.099 175.800 -0.183 0.000 1.104 145 F CA 1.465 59.294 58.000 -0.284 0.000 1.232 145 F CB -0.573 38.140 39.000 -0.478 0.000 0.987 145 F HN -0.005 nan 8.300 nan 0.000 0.475 146 Y N 0.495 120.669 120.300 -0.210 0.000 2.200 146 Y HA 0.002 4.568 4.550 0.027 0.000 0.290 146 Y C 2.712 178.541 175.900 -0.118 0.000 1.137 146 Y CA 0.699 58.626 58.100 -0.288 0.000 1.163 146 Y CB -1.689 36.746 38.460 -0.042 0.000 0.988 146 Y HN 0.162 nan 8.280 nan 0.000 0.518 147 A N 0.448 123.438 122.820 0.283 0.000 1.892 147 A HA -0.219 4.117 4.320 0.026 0.000 0.218 147 A C 2.539 180.331 177.584 0.346 0.000 1.188 147 A CA 2.404 54.685 52.037 0.406 0.000 0.631 147 A CB -1.355 18.066 19.000 0.702 0.000 0.822 147 A HN 0.407 nan 8.150 nan 0.000 0.447 148 A N -0.885 122.080 122.820 0.242 0.000 1.948 148 A HA -0.266 4.069 4.320 0.026 0.000 0.220 148 A C 2.112 179.780 177.584 0.140 0.000 1.177 148 A CA 1.879 53.954 52.037 0.063 0.000 0.636 148 A CB -0.581 18.157 19.000 -0.436 0.000 0.815 148 A HN 0.714 nan 8.150 nan 0.000 0.449 149 Q N -0.764 118.964 119.800 -0.121 0.000 2.123 149 Q HA -0.012 4.344 4.340 0.026 0.000 0.199 149 Q C 1.989 177.950 176.000 -0.064 0.000 0.966 149 Q CA 1.369 56.989 55.803 -0.305 0.000 0.845 149 Q CB -0.241 27.998 28.738 -0.833 0.000 0.907 149 Q HN 0.757 nan 8.270 nan 0.000 0.439 150 I N 0.058 120.576 120.570 -0.087 0.000 2.353 150 I HA -0.208 3.978 4.170 0.026 0.000 0.248 150 I C 2.093 178.105 176.117 -0.176 0.000 1.119 150 I CA 0.584 61.736 61.300 -0.248 0.000 1.417 150 I CB -0.162 37.658 38.000 -0.299 0.000 1.078 150 I HN 0.021 nan 8.210 nan 0.000 0.421 151 V N 1.159 121.181 119.914 0.180 0.000 2.392 151 V HA -0.269 3.867 4.120 0.026 0.000 0.249 151 V C 2.337 178.658 176.094 0.377 0.000 1.059 151 V CA 1.732 64.283 62.300 0.418 0.000 1.051 151 V CB -0.510 31.547 31.823 0.390 0.000 0.658 151 V HN 0.387 nan 8.190 nan 0.000 0.455 152 L N -0.706 120.738 121.223 0.368 0.000 2.131 152 L HA -0.090 4.266 4.340 0.026 0.000 0.206 152 L C 2.601 179.664 176.870 0.321 0.000 1.087 152 L CA 1.509 56.613 54.840 0.441 0.000 0.767 152 L CB -0.783 41.693 42.059 0.695 0.000 0.917 152 L HN 0.303 nan 8.230 nan 0.000 0.441 153 T N -0.341 114.364 114.554 0.252 0.000 2.821 153 T HA -0.115 4.251 4.350 0.026 0.000 0.267 153 T C 1.656 176.329 174.700 -0.045 0.000 1.046 153 T CA 1.162 63.264 62.100 0.003 0.000 1.139 153 T CB -0.174 68.727 68.868 0.054 0.000 0.871 153 T HN 0.053 nan 8.240 nan 0.000 0.454 154 F N 1.569 121.435 119.950 -0.141 0.000 2.146 154 F HA 0.066 4.609 4.527 0.025 0.000 0.298 154 F C 2.455 178.041 175.800 -0.356 0.000 1.096 154 F CA 0.342 58.061 58.000 -0.469 0.000 1.275 154 F CB -0.992 37.533 39.000 -0.793 0.000 1.008 154 F HN 0.264 nan 8.300 nan 0.000 0.480 155 E N -0.529 119.810 120.200 0.232 0.000 2.049 155 E HA -0.326 4.040 4.350 0.026 0.000 0.198 155 E C 2.307 178.968 176.600 0.101 0.000 1.007 155 E CA 1.631 58.174 56.400 0.238 0.000 0.809 155 E CB -0.600 29.240 29.700 0.234 0.000 0.749 155 E HN 0.363 nan 8.360 nan 0.000 0.450 156 Y N 1.380 121.589 120.300 -0.151 0.000 1.993 156 Y HA -0.313 4.253 4.550 0.025 0.000 0.267 156 Y C 2.112 177.929 175.900 -0.138 0.000 1.155 156 Y CA 2.303 60.231 58.100 -0.287 0.000 1.105 156 Y CB -0.720 37.167 38.460 -0.955 0.000 0.960 156 Y HN 0.072 nan 8.280 nan 0.000 0.486 157 L N -0.958 120.140 121.223 -0.208 0.000 2.042 157 L HA -0.294 4.062 4.340 0.026 0.000 0.210 157 L C 2.564 179.387 176.870 -0.078 0.000 1.076 157 L CA 1.572 56.298 54.840 -0.189 0.000 0.749 157 L CB -0.839 41.219 42.059 -0.001 0.000 0.893 157 L HN 0.377 nan 8.230 nan 0.000 0.432 158 H N -0.619 118.422 119.070 -0.049 0.000 2.421 158 H HA -0.118 4.454 4.556 0.026 0.000 0.298 158 H C 2.614 177.918 175.328 -0.041 0.000 1.087 158 H CA 1.465 57.492 56.048 -0.035 0.000 1.330 158 H CB -0.465 29.321 29.762 0.040 0.000 1.388 158 H HN 0.399 nan 8.280 nan 0.000 0.526 159 S N 0.514 116.248 115.700 0.057 0.000 2.419 159 S HA -0.076 4.410 4.470 0.026 0.000 0.233 159 S C 1.714 176.281 174.600 -0.056 0.000 1.016 159 S CA 0.671 58.872 58.200 0.001 0.000 0.974 159 S CB -0.249 62.941 63.200 -0.017 0.000 0.786 159 S HN 0.138 nan 8.310 nan 0.000 0.492 160 L N 1.794 122.940 121.223 -0.129 0.000 2.612 160 L HA 0.239 4.595 4.340 0.026 0.000 0.230 160 L C 0.230 177.077 176.870 -0.038 0.000 1.140 160 L CA 0.698 55.471 54.840 -0.112 0.000 0.896 160 L CB -1.784 40.159 42.059 -0.194 0.000 1.065 160 L HN 0.273 nan 8.230 nan 0.000 0.447 161 D N 0.249 120.645 120.400 -0.007 0.000 2.870 161 D HA -0.207 4.448 4.640 0.026 0.000 0.228 161 D C 0.163 176.476 176.300 0.021 0.000 1.147 161 D CA 0.661 54.664 54.000 0.005 0.000 0.757 161 D CB -1.082 39.713 40.800 -0.008 0.000 1.091 161 D HN 0.268 nan 8.370 nan 0.000 0.429 162 L N 0.622 121.878 121.223 0.056 0.000 2.322 162 L HA 0.458 4.813 4.340 0.026 0.000 0.279 162 L C 0.551 177.496 176.870 0.126 0.000 1.036 162 L CA -0.864 54.026 54.840 0.083 0.000 0.807 162 L CB 1.470 43.589 42.059 0.099 0.000 1.226 162 L HN -0.129 nan 8.230 nan 0.000 0.433 163 I N 1.894 122.511 120.570 0.079 0.000 2.404 163 I HA 0.105 4.291 4.170 0.026 0.000 0.293 163 I C 0.254 176.406 176.117 0.058 0.000 0.992 163 I CA -0.457 60.876 61.300 0.054 0.000 1.149 163 I CB 1.065 39.066 38.000 0.001 0.000 1.315 163 I HN 0.627 nan 8.210 nan 0.000 0.446 164 Y N 6.784 127.012 120.300 -0.120 0.000 2.201 164 Y HA 0.100 4.666 4.550 0.026 0.000 0.292 164 Y C 1.247 177.100 175.900 -0.079 0.000 1.119 164 Y CA 1.133 59.146 58.100 -0.146 0.000 1.127 164 Y CB 0.273 38.675 38.460 -0.097 0.000 1.019 164 Y HN 0.644 nan 8.280 nan 0.000 0.514 165 R N 0.407 120.767 120.500 -0.233 0.000 3.776 165 R HA -0.209 4.147 4.340 0.026 0.000 0.312 165 R C -0.730 175.413 176.300 -0.263 0.000 1.181 165 R CA 0.948 56.928 56.100 -0.200 0.000 0.836 165 R CB -2.058 28.175 30.300 -0.111 0.000 1.324 165 R HN 0.425 nan 8.270 nan 0.000 0.501 166 D N -0.058 119.994 120.400 -0.579 0.000 2.783 166 D HA 0.095 4.751 4.640 0.026 0.000 0.306 166 D C -0.697 175.543 176.300 -0.100 0.000 1.633 166 D CA -0.409 53.369 54.000 -0.369 0.000 0.796 166 D CB 0.334 40.850 40.800 -0.473 0.000 1.230 166 D HN 0.041 nan 8.370 nan 0.000 0.441 167 L N 2.463 123.802 121.223 0.194 0.000 2.540 167 L HA 0.233 4.589 4.340 0.026 0.000 0.276 167 L C -0.021 176.726 176.870 -0.206 0.000 1.212 167 L CA 1.093 56.105 54.840 0.286 0.000 0.893 167 L CB -0.232 42.088 42.059 0.435 0.000 1.138 167 L HN 0.258 nan 8.230 nan 0.000 0.491 168 K N 2.520 122.795 120.400 -0.209 0.000 2.927 168 K HA 0.230 4.566 4.320 0.026 0.000 0.305 168 K C -2.879 173.674 176.600 -0.078 0.000 1.129 168 K CA -1.038 54.980 56.287 -0.448 0.000 0.898 168 K CB -0.045 32.085 32.500 -0.618 0.000 1.401 168 K HN 0.073 nan 8.250 nan 0.000 0.372 169 P HA -0.273 nan 4.420 nan 0.000 0.216 169 P C 0.535 177.940 177.300 0.175 0.000 1.154 169 P CA 1.632 64.824 63.100 0.154 0.000 0.865 169 P CB 0.036 31.896 31.700 0.267 0.000 0.789 170 E N -1.573 118.709 120.200 0.137 0.000 2.516 170 E HA -0.078 4.288 4.350 0.026 0.000 0.199 170 E C 0.703 177.331 176.600 0.047 0.000 1.069 170 E CA 0.752 57.182 56.400 0.049 0.000 0.876 170 E CB -0.825 28.768 29.700 -0.178 0.000 0.843 170 E HN 0.281 nan 8.360 nan 0.000 0.530 171 N N 0.135 118.869 118.700 0.056 0.000 2.171 171 N HA 0.201 4.957 4.740 0.026 0.000 0.212 171 N C -0.454 175.112 175.510 0.094 0.000 1.184 171 N CA 0.049 53.148 53.050 0.081 0.000 0.888 171 N CB 0.738 39.285 38.487 0.100 0.000 1.038 171 N HN 0.098 nan 8.380 nan 0.000 0.517 172 L N 1.595 122.858 121.223 0.066 0.000 2.277 172 L HA 0.511 4.866 4.340 0.026 0.000 0.284 172 L C -0.249 176.644 176.870 0.038 0.000 1.028 172 L CA -0.420 54.437 54.840 0.028 0.000 0.835 172 L CB 1.334 43.373 42.059 -0.034 0.000 1.215 172 L HN -0.165 nan 8.230 nan 0.000 0.425 173 I N 3.650 124.258 120.570 0.064 0.000 2.532 173 I HA 0.226 4.412 4.170 0.026 0.000 0.292 173 I C -0.033 176.109 176.117 0.042 0.000 1.014 173 I CA -0.645 60.701 61.300 0.077 0.000 1.340 173 I CB 1.438 39.507 38.000 0.114 0.000 1.422 173 I HN 0.335 nan 8.210 nan 0.000 0.528 174 I N 4.572 125.172 120.570 0.051 0.000 2.304 174 I HA 0.133 4.319 4.170 0.026 0.000 0.291 174 I C 0.113 176.243 176.117 0.021 0.000 1.018 174 I CA -0.641 60.689 61.300 0.049 0.000 1.260 174 I CB 0.036 38.082 38.000 0.076 0.000 1.390 174 I HN 0.546 nan 8.210 nan 0.000 0.475 175 D N 5.013 125.444 120.400 0.051 0.000 2.398 175 D HA 0.051 4.707 4.640 0.026 0.000 0.247 175 D C 0.731 177.020 176.300 -0.019 0.000 1.227 175 D CA -0.257 53.742 54.000 -0.001 0.000 0.980 175 D CB 0.698 41.526 40.800 0.048 0.000 1.106 175 D HN 0.457 nan 8.370 nan 0.000 0.493 176 Q N -1.026 118.732 119.800 -0.070 0.000 2.197 176 Q HA -0.232 4.124 4.340 0.026 0.000 0.207 176 Q C 1.706 177.707 176.000 0.002 0.000 0.984 176 Q CA 1.732 57.501 55.803 -0.057 0.000 0.869 176 Q CB -0.132 28.588 28.738 -0.030 0.000 0.906 176 Q HN 0.498 nan 8.270 nan 0.000 0.426 177 Q N -1.288 118.558 119.800 0.075 0.000 2.444 177 Q HA 0.111 4.466 4.340 0.026 0.000 0.206 177 Q C 0.765 176.866 176.000 0.169 0.000 0.948 177 Q CA 0.706 56.595 55.803 0.142 0.000 0.946 177 Q CB 0.624 29.502 28.738 0.234 0.000 1.027 177 Q HN 0.484 nan 8.270 nan 0.000 0.513 178 G N -0.778 108.095 108.800 0.123 0.000 2.137 178 G HA2 -0.299 3.677 3.960 0.026 0.000 0.237 178 G HA3 -0.299 3.677 3.960 0.026 0.000 0.237 178 G C -0.582 174.485 174.900 0.279 0.000 1.002 178 G CA -0.357 44.815 45.100 0.120 0.000 0.702 178 G HN 0.288 nan 8.290 nan 0.000 0.515 179 Y N -0.446 119.992 120.300 0.230 0.000 2.352 179 Y HA 0.642 5.207 4.550 0.026 0.000 0.326 179 Y C 1.361 177.318 175.900 0.094 0.000 1.166 179 Y CA -0.960 57.252 58.100 0.188 0.000 1.182 179 Y CB 0.905 39.484 38.460 0.198 0.000 1.216 179 Y HN 0.159 nan 8.280 nan 0.000 0.474 180 I N 3.782 124.409 120.570 0.096 0.000 2.588 180 I HA 0.022 4.208 4.170 0.026 0.000 0.283 180 I C -0.313 175.886 176.117 0.137 0.000 1.119 180 I CA 0.173 61.479 61.300 0.011 0.000 1.419 180 I CB 0.316 38.231 38.000 -0.141 0.000 1.394 180 I HN 0.379 nan 8.210 nan 0.000 0.562 181 Q N 5.741 125.604 119.800 0.106 0.000 2.310 181 Q HA 0.379 4.735 4.340 0.026 0.000 0.270 181 Q C -1.067 175.002 176.000 0.115 0.000 1.025 181 Q CA -0.715 55.171 55.803 0.139 0.000 0.772 181 Q CB 2.428 31.234 28.738 0.114 0.000 1.253 181 Q HN 0.351 nan 8.270 nan 0.000 0.450 182 V N 3.350 123.348 119.914 0.141 0.000 2.432 182 V HA 0.316 4.451 4.120 0.026 0.000 0.271 182 V C 0.814 177.062 176.094 0.257 0.000 1.046 182 V CA -0.053 62.328 62.300 0.135 0.000 0.945 182 V CB 0.712 32.554 31.823 0.032 0.000 0.992 182 V HN 0.874 nan 8.190 nan 0.000 0.471 183 T N 0.729 115.425 114.554 0.236 0.000 2.876 183 T HA 0.484 4.850 4.350 0.026 0.000 0.277 183 T C -0.072 174.835 174.700 0.345 0.000 0.997 183 T CA -0.585 61.682 62.100 0.279 0.000 0.966 183 T CB 0.968 69.936 68.868 0.167 0.000 1.312 183 T HN 0.558 nan 8.240 nan 0.000 0.598 184 D N -0.263 120.293 120.400 0.259 0.000 3.133 184 D HA -0.148 4.507 4.640 0.026 0.000 0.239 184 D C -0.847 175.570 176.300 0.194 0.000 1.136 184 D CA 0.178 54.260 54.000 0.135 0.000 0.898 184 D CB -1.178 39.632 40.800 0.016 0.000 0.959 184 D HN 0.529 nan 8.370 nan 0.000 0.415 185 F N 0.083 120.064 119.950 0.052 0.000 2.663 185 F HA 0.299 4.842 4.527 0.025 0.000 0.299 185 F C 2.236 177.983 175.800 -0.090 0.000 1.143 185 F CA 0.335 58.382 58.000 0.078 0.000 1.387 185 F CB 0.304 39.383 39.000 0.132 0.000 1.019 185 F HN 0.336 nan 8.300 nan 0.000 0.523 186 G N -0.066 108.640 108.800 -0.157 0.000 2.507 186 G HA2 -0.298 3.678 3.960 0.026 0.000 0.221 186 G HA3 -0.298 3.678 3.960 0.026 0.000 0.221 186 G C 1.193 175.848 174.900 -0.407 0.000 1.119 186 G CA 1.027 45.906 45.100 -0.367 0.000 0.751 186 G HN 0.317 nan 8.290 nan 0.000 0.574 187 F N 0.789 120.585 119.950 -0.256 0.000 2.682 187 F HA 0.599 5.141 4.527 0.026 0.000 0.308 187 F C 1.357 177.019 175.800 -0.230 0.000 1.093 187 F CA -1.250 56.525 58.000 -0.376 0.000 1.244 187 F CB -0.145 38.630 39.000 -0.375 0.000 1.052 187 F HN 0.166 nan 8.300 nan 0.000 0.573 188 A N 1.339 124.167 122.820 0.014 0.000 2.488 188 A HA 0.570 4.905 4.320 0.026 0.000 0.249 188 A C 0.482 178.146 177.584 0.133 0.000 1.083 188 A CA 0.300 52.380 52.037 0.072 0.000 0.768 188 A CB -0.284 18.817 19.000 0.168 0.000 1.017 188 A HN 0.280 nan 8.150 nan 0.000 0.496 189 K N 0.897 121.361 120.400 0.106 0.000 2.435 189 K HA 0.843 5.178 4.320 0.026 0.000 0.251 189 K C -0.077 176.570 176.600 0.078 0.000 0.954 189 K CA -0.154 56.196 56.287 0.105 0.000 0.820 189 K CB 0.827 33.382 32.500 0.092 0.000 1.292 189 K HN 1.796 nan 8.250 nan 0.000 0.436 190 R N 0.542 121.084 120.500 0.070 0.000 2.248 190 R HA 0.600 4.956 4.340 0.026 0.000 0.328 190 R C -0.492 175.817 176.300 0.015 0.000 1.067 190 R CA -0.134 55.992 56.100 0.044 0.000 0.924 190 R CB -0.037 30.288 30.300 0.043 0.000 1.013 190 R HN 0.767 nan 8.270 nan 0.000 0.454 191 V N 2.806 122.715 119.914 -0.008 0.000 2.454 191 V HA 0.419 4.555 4.120 0.026 0.000 0.267 191 V C 0.309 176.371 176.094 -0.054 0.000 0.993 191 V CA -0.903 61.371 62.300 -0.043 0.000 0.836 191 V CB 1.059 32.829 31.823 -0.089 0.000 1.055 191 V HN 1.057 nan 8.190 nan 0.000 0.452 192 K N 1.989 122.367 120.400 -0.037 0.000 2.378 192 K HA 0.689 5.024 4.320 0.026 0.000 0.288 192 K C 1.186 177.753 176.600 -0.056 0.000 1.057 192 K CA 0.752 57.015 56.287 -0.040 0.000 0.971 192 K CB 0.445 32.932 32.500 -0.022 0.000 0.975 192 K HN 1.741 nan 8.250 nan 0.000 0.475 193 G N 0.950 109.703 108.800 -0.079 0.000 3.110 193 G HA2 -0.120 3.855 3.960 0.026 0.000 0.238 193 G HA3 -0.120 3.855 3.960 0.026 0.000 0.238 193 G C 0.002 174.795 174.900 -0.179 0.000 1.647 193 G CA 0.184 45.224 45.100 -0.100 0.000 1.146 193 G HN 1.076 nan 8.290 nan 0.000 0.545 194 R N -0.263 120.093 120.500 -0.240 0.000 2.739 194 R HA 0.662 5.018 4.340 0.026 0.000 0.271 194 R C -1.200 174.758 176.300 -0.571 0.000 1.010 194 R CA 0.259 56.072 56.100 -0.478 0.000 0.897 194 R CB 2.042 31.990 30.300 -0.586 0.000 1.236 194 R HN 0.914 nan 8.270 nan 0.000 0.466 195 T N 0.536 114.543 114.554 -0.911 0.000 2.762 195 T HA 0.625 4.990 4.350 0.026 0.000 0.301 195 T C -1.687 172.373 174.700 -1.067 0.000 1.299 195 T CA -0.514 61.158 62.100 -0.713 0.000 1.005 195 T CB 0.994 69.606 68.868 -0.427 0.000 1.377 195 T HN 0.442 nan 8.240 nan 0.000 0.504 199 C N 0.907 120.004 119.300 -0.337 0.000 3.318 199 C HA 1.107 5.582 4.460 0.026 0.000 0.329 199 C C 0.753 175.398 174.990 -0.574 0.000 1.449 199 C CA -0.112 58.487 59.018 -0.698 0.000 1.397 199 C CB 1.096 27.968 27.740 -1.448 0.000 1.810 199 C HN 2.253 nan 8.230 nan 0.000 0.449 200 G N 0.025 108.461 108.800 -0.606 0.000 2.306 200 G HA2 0.457 4.433 3.960 0.026 0.000 0.262 200 G HA3 0.457 4.433 3.960 0.026 0.000 0.262 200 G C -0.566 174.368 174.900 0.057 0.000 1.263 200 G CA 0.458 45.482 45.100 -0.127 0.000 1.088 200 G HN 2.391 nan 8.290 nan 0.000 0.489 201 T N -0.080 114.541 114.554 0.111 0.000 2.879 201 T HA 0.689 5.055 4.350 0.026 0.000 0.290 201 T C -1.391 173.448 174.700 0.231 0.000 0.993 201 T CA -0.562 61.634 62.100 0.161 0.000 0.975 201 T CB 2.133 71.086 68.868 0.142 0.000 0.981 201 T HN 0.271 nan 8.240 nan 0.000 0.439 202 P HA -0.173 nan 4.420 nan 0.000 0.219 202 P C 0.978 178.448 177.300 0.283 0.000 1.161 202 P CA 1.486 64.765 63.100 0.299 0.000 0.909 202 P CB 0.147 31.942 31.700 0.159 0.000 0.793 203 E N -2.959 117.415 120.200 0.290 0.000 2.401 203 E HA -0.150 4.216 4.350 0.026 0.000 0.199 203 E C 1.095 177.803 176.600 0.181 0.000 1.023 203 E CA 0.876 57.431 56.400 0.258 0.000 0.859 203 E CB -0.486 29.381 29.700 0.278 0.000 0.780 203 E HN 0.469 nan 8.360 nan 0.000 0.523 204 Y N -0.683 119.751 120.300 0.222 0.000 2.445 204 Y HA 0.250 4.816 4.550 0.027 0.000 0.247 204 Y C 0.252 176.294 175.900 0.237 0.000 1.129 204 Y CA -0.379 57.875 58.100 0.255 0.000 1.251 204 Y CB 0.493 39.078 38.460 0.209 0.000 1.176 204 Y HN -0.117 nan 8.280 nan 0.000 0.522 205 L N 1.033 122.381 121.223 0.209 0.000 2.455 205 L HA 0.263 4.619 4.340 0.026 0.000 0.272 205 L C 0.752 177.464 176.870 -0.262 0.000 1.174 205 L CA -0.518 54.293 54.840 -0.049 0.000 0.869 205 L CB 0.374 42.349 42.059 -0.140 0.000 1.130 205 L HN 0.095 nan 8.230 nan 0.000 0.474 206 A N 5.607 128.073 122.820 -0.591 0.000 2.332 206 A HA 0.378 4.713 4.320 0.026 0.000 0.258 206 A C -1.551 175.471 177.584 -0.936 0.000 1.087 206 A CA -1.217 50.038 52.037 -1.305 0.000 0.802 206 A CB 0.065 18.421 19.000 -1.074 0.000 1.042 206 A HN 0.606 nan 8.150 nan 0.000 0.489 207 P HA -0.174 nan 4.420 nan 0.000 0.216 207 P C 0.768 177.793 177.300 -0.458 0.000 1.153 207 P CA 1.727 64.458 63.100 -0.616 0.000 0.858 207 P CB 0.090 31.469 31.700 -0.535 0.000 0.789 208 E N -0.508 119.424 120.200 -0.447 0.000 2.118 208 E HA -0.178 4.187 4.350 0.026 0.000 0.195 208 E C 1.955 178.374 176.600 -0.302 0.000 0.992 208 E CA 0.999 57.223 56.400 -0.294 0.000 0.804 208 E CB -1.175 28.398 29.700 -0.211 0.000 0.741 208 E HN 0.334 nan 8.360 nan 0.000 0.458 209 I N -0.293 119.955 120.570 -0.536 0.000 2.617 209 I HA -0.089 4.097 4.170 0.026 0.000 0.256 209 I C 1.801 177.693 176.117 -0.375 0.000 1.167 209 I CA 1.052 61.994 61.300 -0.596 0.000 1.469 209 I CB 0.124 37.500 38.000 -1.040 0.000 1.098 209 I HN 0.018 nan 8.210 nan 0.000 0.436 210 I N 0.298 120.617 120.570 -0.418 0.000 2.353 210 I HA -0.184 4.001 4.170 0.026 0.000 0.248 210 I C 2.163 178.116 176.117 -0.273 0.000 1.119 210 I CA 1.406 62.449 61.300 -0.429 0.000 1.417 210 I CB -0.078 37.632 38.000 -0.485 0.000 1.078 210 I HN 0.220 nan 8.210 nan 0.000 0.421 211 I N -0.016 120.425 120.570 -0.216 0.000 3.728 211 I HA -0.108 4.077 4.170 0.026 0.000 0.307 211 I C 1.191 177.270 176.117 -0.062 0.000 1.276 211 I CA 0.604 61.821 61.300 -0.138 0.000 1.285 211 I CB 0.203 38.116 38.000 -0.145 0.000 1.038 211 I HN 0.393 nan 8.210 nan 0.000 0.445 212 S N -0.572 115.112 115.700 -0.026 0.000 3.490 212 S HA -0.286 4.200 4.470 0.026 0.000 0.301 212 S C 0.790 175.479 174.600 0.148 0.000 1.233 212 S CA 1.204 59.453 58.200 0.082 0.000 0.914 212 S CB -2.659 60.573 63.200 0.054 0.000 1.047 212 S HN 0.529 nan 8.310 nan 0.000 0.602 213 K N 0.698 121.151 120.400 0.087 0.000 2.577 213 K HA 0.650 4.986 4.320 0.026 0.000 0.210 213 K C 1.676 178.308 176.600 0.052 0.000 1.048 213 K CA 0.591 56.946 56.287 0.113 0.000 1.188 213 K CB -0.585 31.939 32.500 0.040 0.000 0.910 213 K HN 2.406 nan 8.250 nan 0.000 0.483 214 G N 0.165 108.916 108.800 -0.082 0.000 2.757 214 G HA2 0.042 4.018 3.960 0.026 0.000 0.686 214 G HA3 0.042 4.018 3.960 0.026 0.000 0.686 214 G C -0.351 174.307 174.900 -0.403 0.000 1.452 214 G CA -0.026 44.616 45.100 -0.764 0.000 0.922 214 G HN 1.844 nan 8.290 nan 0.000 0.588 215 Y N -0.642 119.304 120.300 -0.590 0.000 2.725 215 Y HA 0.807 5.372 4.550 0.025 0.000 0.333 215 Y C -0.304 175.391 175.900 -0.341 0.000 1.242 215 Y CA -0.839 57.037 58.100 -0.373 0.000 1.059 215 Y CB 0.756 39.036 38.460 -0.299 0.000 1.306 215 Y HN 1.230 nan 8.280 nan 0.000 0.454 216 N N -0.419 118.258 118.700 -0.039 0.000 3.379 216 N HA 0.225 4.981 4.740 0.026 0.000 0.350 216 N C -0.075 175.407 175.510 -0.046 0.000 1.553 216 N CA -0.582 52.400 53.050 -0.114 0.000 0.712 216 N CB 0.504 38.902 38.487 -0.148 0.000 1.880 216 N HN 0.808 nan 8.380 nan 0.000 0.648 217 K N -1.519 118.777 120.400 -0.173 0.000 2.519 217 K HA 0.093 4.429 4.320 0.026 0.000 0.196 217 K C 1.097 177.517 176.600 -0.300 0.000 1.041 217 K CA 1.109 57.190 56.287 -0.342 0.000 0.954 217 K CB -0.399 31.649 32.500 -0.752 0.000 0.774 217 K HN 0.457 nan 8.250 nan 0.000 0.480 218 A N 1.219 123.997 122.820 -0.071 0.000 2.209 218 A HA 0.019 4.355 4.320 0.026 0.000 0.212 218 A C 2.086 179.745 177.584 0.125 0.000 1.158 218 A CA 0.550 52.671 52.037 0.140 0.000 0.742 218 A CB -0.286 18.806 19.000 0.153 0.000 0.790 218 A HN 0.185 nan 8.150 nan 0.000 0.472 219 V N 0.278 120.191 119.914 -0.003 0.000 2.626 219 V HA -0.186 3.949 4.120 0.026 0.000 0.252 219 V C 1.900 177.998 176.094 0.007 0.000 1.067 219 V CA 2.183 64.461 62.300 -0.038 0.000 1.081 219 V CB -0.469 31.256 31.823 -0.163 0.000 0.686 219 V HN 0.535 nan 8.190 nan 0.000 0.468 220 D N -1.078 119.216 120.400 -0.177 0.000 2.149 220 D HA -0.161 4.495 4.640 0.026 0.000 0.201 220 D C 1.943 178.170 176.300 -0.121 0.000 0.972 220 D CA 1.174 54.942 54.000 -0.386 0.000 0.835 220 D CB -0.201 39.861 40.800 -1.229 0.000 0.966 220 D HN 0.620 nan 8.370 nan 0.000 0.476 221 W N 0.746 122.169 121.300 0.205 0.000 2.402 221 W HA -0.103 4.573 4.660 0.027 0.000 0.286 221 W C 2.380 179.092 176.519 0.320 0.000 1.221 221 W CA -0.246 57.282 57.345 0.304 0.000 1.257 221 W CB -0.388 29.234 29.460 0.270 0.000 1.120 221 W HN 0.077 nan 8.180 nan 0.000 0.551 222 W N 1.442 122.935 121.300 0.321 0.000 2.358 222 W HA -0.190 4.486 4.660 0.026 0.000 0.303 222 W C 2.031 178.688 176.519 0.230 0.000 1.208 222 W CA 2.355 59.835 57.345 0.224 0.000 1.274 222 W CB -0.864 28.667 29.460 0.118 0.000 1.138 222 W HN -0.089 nan 8.180 nan 0.000 0.515 223 A N 1.180 124.314 122.820 0.524 0.000 1.902 223 A HA -0.222 4.113 4.320 0.026 0.000 0.217 223 A C 2.039 179.901 177.584 0.464 0.000 1.181 223 A CA 1.781 54.129 52.037 0.519 0.000 0.623 223 A CB -1.262 18.035 19.000 0.495 0.000 0.818 223 A HN 0.347 nan 8.150 nan 0.000 0.443 224 L N 0.237 121.749 121.223 0.482 0.000 2.043 224 L HA -0.133 4.223 4.340 0.026 0.000 0.212 224 L C 2.364 179.412 176.870 0.298 0.000 1.075 224 L CA 2.449 57.567 54.840 0.463 0.000 0.752 224 L CB -0.865 41.572 42.059 0.630 0.000 0.891 224 L HN 0.312 nan 8.230 nan 0.000 0.432 225 G N -1.390 107.517 108.800 0.178 0.000 2.432 225 G HA2 -0.185 3.791 3.960 0.026 0.000 0.219 225 G HA3 -0.185 3.791 3.960 0.026 0.000 0.219 225 G C 1.449 176.326 174.900 -0.038 0.000 1.135 225 G CA 1.021 46.123 45.100 0.003 0.000 0.767 225 G HN 0.370 nan 8.290 nan 0.000 0.550 226 V N 0.390 120.261 119.914 -0.071 0.000 2.453 226 V HA -0.043 4.092 4.120 0.026 0.000 0.247 226 V C 2.581 178.675 176.094 -0.000 0.000 1.048 226 V CA 1.399 63.578 62.300 -0.202 0.000 1.049 226 V CB -0.275 31.259 31.823 -0.481 0.000 0.672 226 V HN 0.351 nan 8.190 nan 0.000 0.457 227 L N -0.119 121.283 121.223 0.299 0.000 2.044 227 L HA -0.056 4.299 4.340 0.026 0.000 0.205 227 L C 2.207 179.226 176.870 0.249 0.000 1.075 227 L CA 1.790 56.882 54.840 0.420 0.000 0.747 227 L CB -0.353 41.965 42.059 0.431 0.000 0.903 227 L HN 0.171 nan 8.230 nan 0.000 0.435 228 I N -1.425 119.261 120.570 0.193 0.000 2.163 228 I HA -0.350 3.836 4.170 0.026 0.000 0.243 228 I C 2.428 178.568 176.117 0.037 0.000 1.085 228 I CA 1.762 63.118 61.300 0.093 0.000 1.347 228 I CB -0.585 37.397 38.000 -0.031 0.000 1.044 228 I HN 0.353 nan 8.210 nan 0.000 0.408 229 Y N 1.757 122.019 120.300 -0.063 0.000 2.097 229 Y HA -0.336 4.229 4.550 0.026 0.000 0.282 229 Y C 2.620 178.500 175.900 -0.033 0.000 1.152 229 Y CA 2.216 60.317 58.100 0.002 0.000 1.136 229 Y CB -0.496 37.946 38.460 -0.030 0.000 0.975 229 Y HN 0.207 nan 8.280 nan 0.000 0.498 230 E N -0.505 119.858 120.200 0.272 0.000 2.110 230 E HA -0.237 4.129 4.350 0.026 0.000 0.193 230 E C 2.169 178.759 176.600 -0.017 0.000 0.988 230 E CA 1.496 57.971 56.400 0.126 0.000 0.804 230 E CB -0.203 29.591 29.700 0.158 0.000 0.745 230 E HN 0.568 nan 8.360 nan 0.000 0.458 231 M N 0.134 119.736 119.600 0.005 0.000 2.067 231 M HA -0.148 4.347 4.480 0.026 0.000 0.260 231 M C 2.485 178.702 176.300 -0.138 0.000 1.069 231 M CA 1.669 56.906 55.300 -0.106 0.000 1.117 231 M CB -0.197 32.477 32.600 0.122 0.000 1.334 231 M HN 0.222 nan 8.290 nan 0.000 0.407 232 A N -0.027 122.752 122.820 -0.067 0.000 1.898 232 A HA 0.021 4.357 4.320 0.026 0.000 0.216 232 A C 2.275 179.925 177.584 0.110 0.000 1.181 232 A CA 1.884 53.885 52.037 -0.060 0.000 0.620 232 A CB -0.765 17.978 19.000 -0.429 0.000 0.819 232 A HN 0.502 nan 8.150 nan 0.000 0.442 233 A N -2.526 120.305 122.820 0.018 0.000 1.887 233 A HA 0.410 4.745 4.320 0.026 0.000 0.212 233 A C 2.064 179.506 177.584 -0.236 0.000 1.198 233 A CA 1.666 53.589 52.037 -0.190 0.000 0.628 233 A CB -0.604 17.875 19.000 -0.868 0.000 0.847 233 A HN 1.796 nan 8.150 nan 0.000 0.449 234 G N -2.822 105.832 108.800 -0.243 0.000 2.253 234 G HA2 -0.170 3.806 3.960 0.026 0.000 0.209 234 G HA3 -0.170 3.806 3.960 0.026 0.000 0.209 234 G C 0.136 175.035 174.900 -0.003 0.000 0.997 234 G CA 0.322 45.347 45.100 -0.126 0.000 0.640 234 G HN 1.350 nan 8.290 nan 0.000 0.496 235 Y N -0.988 119.310 120.300 -0.003 0.000 2.638 235 Y HA 0.867 5.433 4.550 0.026 0.000 0.339 235 Y C -2.933 173.022 175.900 0.092 0.000 1.084 235 Y CA -3.014 55.070 58.100 -0.027 0.000 1.068 235 Y CB 0.991 39.344 38.460 -0.178 0.000 1.294 235 Y HN 0.075 nan 8.280 nan 0.000 0.480 236 P HA 0.351 nan 4.420 nan 0.000 0.285 236 P C -2.380 174.698 177.300 -0.370 0.000 1.269 236 P CA -2.280 60.758 63.100 -0.104 0.000 0.844 236 P CB 1.604 33.280 31.700 -0.040 0.000 1.094 237 P HA -0.048 nan 4.420 nan 0.000 0.218 237 P C -0.342 176.338 177.300 -1.033 0.000 1.149 237 P CA 1.429 63.623 63.100 -1.510 0.000 0.817 237 P CB -0.102 30.491 31.700 -1.845 0.000 0.785 238 F N -0.458 119.382 119.950 -0.184 0.000 2.366 238 F HA 0.416 4.958 4.527 0.026 0.000 0.366 238 F C -0.092 175.742 175.800 0.056 0.000 1.096 238 F CA -1.094 56.881 58.000 -0.042 0.000 1.060 238 F CB 0.602 39.593 39.000 -0.015 0.000 1.282 238 F HN -0.231 nan 8.300 nan 0.000 0.450 239 F N 3.074 123.055 119.950 0.051 0.000 2.520 239 F HA 0.897 5.439 4.527 0.026 0.000 0.322 239 F C -0.748 175.061 175.800 0.016 0.000 1.103 239 F CA -0.682 57.338 58.000 0.034 0.000 0.926 239 F CB 1.270 40.279 39.000 0.016 0.000 1.154 239 F HN 0.538 nan 8.300 nan 0.000 0.453 240 A N 4.175 126.266 122.820 -1.214 0.000 2.540 240 A HA 0.392 4.728 4.320 0.026 0.000 0.291 240 A C -1.088 175.996 177.584 -0.833 0.000 1.083 240 A CA -0.667 50.766 52.037 -1.007 0.000 0.650 240 A CB 0.819 19.568 19.000 -0.418 0.000 1.292 240 A HN 0.609 nan 8.150 nan 0.000 0.435 241 D N 0.645 120.754 120.400 -0.486 0.000 2.340 241 D HA 0.166 4.822 4.640 0.026 0.000 0.217 241 D C -0.424 175.767 176.300 -0.181 0.000 1.081 241 D CA 0.806 54.650 54.000 -0.260 0.000 0.842 241 D CB 0.577 41.296 40.800 -0.135 0.000 0.934 241 D HN 0.359 nan 8.370 nan 0.000 0.511 242 Q N -0.367 119.302 119.800 -0.220 0.000 2.315 242 Q HA 0.232 4.587 4.340 0.026 0.000 0.273 242 Q C -2.077 173.754 176.000 -0.281 0.000 1.053 242 Q CA -1.659 54.028 55.803 -0.194 0.000 0.817 242 Q CB 2.849 31.493 28.738 -0.157 0.000 1.326 242 Q HN -0.180 nan 8.270 nan 0.000 0.423 243 P HA -0.145 nan 4.420 nan 0.000 0.215 243 P C 1.404 178.064 177.300 -1.067 0.000 1.153 243 P CA 0.809 63.534 63.100 -0.625 0.000 0.853 243 P CB 0.280 31.695 31.700 -0.474 0.000 0.788 244 I N -0.162 120.022 120.570 -0.643 0.000 2.208 244 I HA -0.277 3.909 4.170 0.026 0.000 0.245 244 I C 2.103 178.056 176.117 -0.272 0.000 1.097 244 I CA 1.749 62.800 61.300 -0.416 0.000 1.363 244 I CB -1.011 36.908 38.000 -0.135 0.000 1.051 244 I HN -0.062 nan 8.210 nan 0.000 0.413 245 Q N 0.026 119.686 119.800 -0.234 0.000 2.096 245 Q HA -0.208 4.147 4.340 0.026 0.000 0.204 245 Q C 2.315 178.229 176.000 -0.143 0.000 0.982 245 Q CA 2.222 57.931 55.803 -0.157 0.000 0.850 245 Q CB -0.359 28.283 28.738 -0.159 0.000 0.901 245 Q HN 0.546 nan 8.270 nan 0.000 0.422 246 I N -0.191 120.243 120.570 -0.227 0.000 2.226 246 I HA -0.292 3.894 4.170 0.026 0.000 0.245 246 I C 1.831 177.952 176.117 0.007 0.000 1.100 246 I CA 1.074 62.304 61.300 -0.116 0.000 1.374 246 I CB -0.366 37.550 38.000 -0.140 0.000 1.057 246 I HN 0.181 nan 8.210 nan 0.000 0.413 247 Y N 0.934 121.189 120.300 -0.075 0.000 2.128 247 Y HA -0.240 4.325 4.550 0.025 0.000 0.284 247 Y C 2.622 178.451 175.900 -0.117 0.000 1.154 247 Y CA 0.984 59.017 58.100 -0.111 0.000 1.149 247 Y CB -1.143 37.259 38.460 -0.096 0.000 0.976 247 Y HN 0.145 nan 8.280 nan 0.000 0.505 248 E N 0.448 120.693 120.200 0.075 0.000 2.085 248 E HA -0.155 4.211 4.350 0.026 0.000 0.194 248 E C 2.062 178.667 176.600 0.009 0.000 0.994 248 E CA 1.350 57.763 56.400 0.022 0.000 0.801 248 E CB -0.174 29.530 29.700 0.008 0.000 0.743 248 E HN 0.380 nan 8.360 nan 0.000 0.453 249 K N -0.252 120.166 120.400 0.030 0.000 2.155 249 K HA -0.019 4.317 4.320 0.026 0.000 0.203 249 K C 2.164 178.751 176.600 -0.023 0.000 1.052 249 K CA 0.938 57.291 56.287 0.111 0.000 0.948 249 K CB -0.082 32.559 32.500 0.234 0.000 0.728 249 K HN 0.191 nan 8.250 nan 0.000 0.448 250 I N 1.153 121.539 120.570 -0.306 0.000 2.252 250 I HA -0.237 3.949 4.170 0.026 0.000 0.245 250 I C 2.436 178.312 176.117 -0.402 0.000 1.102 250 I CA 0.987 61.823 61.300 -0.774 0.000 1.385 250 I CB -0.485 37.200 38.000 -0.524 0.000 1.064 250 I HN -0.018 nan 8.210 nan 0.000 0.414 251 V N -1.841 117.946 119.914 -0.212 0.000 2.427 251 V HA -0.196 3.939 4.120 0.026 0.000 0.248 251 V C 2.434 178.488 176.094 -0.067 0.000 1.051 251 V CA 1.957 64.172 62.300 -0.142 0.000 1.048 251 V CB -1.107 30.656 31.823 -0.100 0.000 0.666 251 V HN 0.308 nan 8.190 nan 0.000 0.456 252 S N 1.179 116.865 115.700 -0.025 0.000 2.372 252 S HA -0.047 4.438 4.470 0.026 0.000 0.227 252 S C 1.927 176.571 174.600 0.074 0.000 1.044 252 S CA 2.118 60.339 58.200 0.034 0.000 1.050 252 S CB -1.139 62.103 63.200 0.071 0.000 0.901 252 S HN 1.669 nan 8.310 nan 0.000 0.447 253 G N 0.488 109.350 108.800 0.104 0.000 2.162 253 G HA2 -0.232 3.744 3.960 0.026 0.000 0.260 253 G HA3 -0.232 3.744 3.960 0.026 0.000 0.260 253 G C 0.057 175.159 174.900 0.337 0.000 0.976 253 G CA 0.719 45.960 45.100 0.234 0.000 0.655 253 G HN 0.963 nan 8.290 nan 0.000 0.533 254 K N -0.026 120.545 120.400 0.286 0.000 2.234 254 K HA 0.812 5.147 4.320 0.026 0.000 0.282 254 K C -0.068 176.552 176.600 0.035 0.000 1.039 254 K CA 0.154 56.524 56.287 0.138 0.000 0.928 254 K CB 1.962 34.510 32.500 0.080 0.000 1.039 254 K HN 1.059 nan 8.250 nan 0.000 0.470 255 V N 1.461 121.288 119.914 -0.145 0.000 2.588 255 V HA 0.843 4.978 4.120 0.026 0.000 0.304 255 V C 0.263 176.064 176.094 -0.489 0.000 1.042 255 V CA -0.938 61.091 62.300 -0.451 0.000 0.877 255 V CB 1.499 32.925 31.823 -0.662 0.000 0.996 255 V HN 1.134 nan 8.190 nan 0.000 0.425 256 R N 3.260 123.483 120.500 -0.463 0.000 2.460 256 R HA 0.840 5.196 4.340 0.026 0.000 0.303 256 R C -1.160 174.863 176.300 -0.462 0.000 0.968 256 R CA -0.352 55.533 56.100 -0.357 0.000 0.889 256 R CB 0.949 31.142 30.300 -0.177 0.000 1.123 256 R HN 0.556 nan 8.270 nan 0.000 0.455 257 F N 2.203 122.035 119.950 -0.197 0.000 2.458 257 F HA 0.582 5.125 4.527 0.026 0.000 0.330 257 F C -1.662 173.772 175.800 -0.610 0.000 1.082 257 F CA -2.510 55.182 58.000 -0.513 0.000 0.995 257 F CB 1.957 40.699 39.000 -0.430 0.000 1.170 257 F HN 0.418 nan 8.300 nan 0.000 0.478 258 P HA 0.079 nan 4.420 nan 0.000 0.269 258 P C 0.508 177.535 177.300 -0.454 0.000 1.215 258 P CA -0.046 62.657 63.100 -0.663 0.000 0.780 258 P CB 0.687 31.728 31.700 -1.098 0.000 0.898 259 S N 1.060 116.628 115.700 -0.221 0.000 2.419 259 S HA -0.231 4.255 4.470 0.026 0.000 0.233 259 S C 1.585 176.176 174.600 -0.015 0.000 1.016 259 S CA 1.400 59.550 58.200 -0.083 0.000 0.974 259 S CB -1.298 61.889 63.200 -0.022 0.000 0.786 259 S HN 0.711 nan 8.310 nan 0.000 0.492 260 H N -0.292 118.805 119.070 0.046 0.000 2.546 260 H HA 0.315 4.886 4.556 0.026 0.000 0.277 260 H C 0.007 175.450 175.328 0.191 0.000 1.004 260 H CA -0.432 55.674 56.048 0.097 0.000 1.231 260 H CB -0.831 28.982 29.762 0.085 0.000 1.382 260 H HN 0.296 nan 8.280 nan 0.000 0.580 261 F N 2.746 122.548 119.950 -0.248 0.000 2.578 261 F HA 0.103 4.645 4.527 0.026 0.000 0.376 261 F C 1.108 176.840 175.800 -0.114 0.000 1.085 261 F CA -0.412 57.472 58.000 -0.193 0.000 1.260 261 F CB 0.290 39.072 39.000 -0.363 0.000 1.095 261 F HN 0.324 nan 8.300 nan 0.000 0.573 262 S N 1.757 117.469 115.700 0.020 0.000 2.584 262 S HA 0.083 4.568 4.470 0.026 0.000 0.270 262 S C 1.184 175.754 174.600 -0.049 0.000 1.346 262 S CA -0.264 57.944 58.200 0.014 0.000 1.018 262 S CB 1.028 64.265 63.200 0.063 0.000 0.899 262 S HN 0.569 nan 8.310 nan 0.000 0.542 263 S N 1.374 117.058 115.700 -0.026 0.000 2.368 263 S HA -0.101 4.384 4.470 0.026 0.000 0.225 263 S C 1.340 175.906 174.600 -0.058 0.000 1.030 263 S CA 1.319 59.486 58.200 -0.055 0.000 0.999 263 S CB -0.577 62.609 63.200 -0.023 0.000 0.844 263 S HN 0.813 nan 8.310 nan 0.000 0.459 264 D N 1.107 121.521 120.400 0.022 0.000 2.178 264 D HA -0.043 4.613 4.640 0.026 0.000 0.202 264 D C 1.862 178.164 176.300 0.003 0.000 0.974 264 D CA 0.462 54.538 54.000 0.127 0.000 0.841 264 D CB -0.339 40.601 40.800 0.233 0.000 0.953 264 D HN 0.215 nan 8.370 nan 0.000 0.478 265 L N 1.563 122.649 121.223 -0.229 0.000 1.976 265 L HA -0.140 4.216 4.340 0.026 0.000 0.209 265 L C 2.024 178.493 176.870 -0.668 0.000 1.071 265 L CA 1.812 56.174 54.840 -0.796 0.000 0.746 265 L CB -0.553 40.997 42.059 -0.849 0.000 0.890 265 L HN -0.192 nan 8.230 nan 0.000 0.432 266 K N -0.544 119.516 120.400 -0.566 0.000 2.107 266 K HA -0.297 4.039 4.320 0.026 0.000 0.211 266 K C 1.907 178.179 176.600 -0.546 0.000 1.049 266 K CA 2.012 57.819 56.287 -0.800 0.000 0.927 266 K CB -0.424 31.714 32.500 -0.604 0.000 0.714 266 K HN 0.463 nan 8.250 nan 0.000 0.452 267 D N 0.594 120.816 120.400 -0.298 0.000 2.088 267 D HA -0.181 4.475 4.640 0.026 0.000 0.191 267 D C 1.804 177.916 176.300 -0.314 0.000 0.992 267 D CA 0.964 54.867 54.000 -0.162 0.000 0.831 267 D CB -0.209 40.648 40.800 0.095 0.000 0.973 267 D HN 0.005 nan 8.370 nan 0.000 0.447 268 L N 0.166 121.074 121.223 -0.525 0.000 2.010 268 L HA -0.204 4.151 4.340 0.026 0.000 0.219 268 L C 2.152 178.739 176.870 -0.472 0.000 1.077 268 L CA 1.622 56.008 54.840 -0.757 0.000 0.773 268 L CB -0.778 40.789 42.059 -0.819 0.000 0.892 268 L HN 0.167 nan 8.230 nan 0.000 0.436 269 L N -0.630 120.376 121.223 -0.361 0.000 2.131 269 L HA -0.158 4.198 4.340 0.026 0.000 0.210 269 L C 2.707 179.547 176.870 -0.049 0.000 1.092 269 L CA 1.524 56.285 54.840 -0.132 0.000 0.759 269 L CB -1.464 40.667 42.059 0.120 0.000 0.903 269 L HN 0.367 nan 8.230 nan 0.000 0.435 270 R N -0.246 120.221 120.500 -0.055 0.000 2.096 270 R HA -0.156 4.200 4.340 0.026 0.000 0.235 270 R C 1.916 178.163 176.300 -0.089 0.000 1.127 270 R CA 1.553 57.652 56.100 -0.002 0.000 0.968 270 R CB -0.290 30.012 30.300 0.003 0.000 0.861 270 R HN 0.470 nan 8.270 nan 0.000 0.440 271 N N -0.332 118.209 118.700 -0.264 0.000 2.354 271 N HA -0.063 4.692 4.740 0.026 0.000 0.179 271 N C 1.148 176.577 175.510 -0.134 0.000 1.021 271 N CA 0.420 53.255 53.050 -0.357 0.000 0.887 271 N CB 0.171 37.936 38.487 -1.203 0.000 0.974 271 N HN -0.008 nan 8.380 nan 0.000 0.437 272 L N 0.179 121.329 121.223 -0.123 0.000 2.127 272 L HA 0.126 4.482 4.340 0.026 0.000 0.203 272 L C 0.637 177.493 176.870 -0.023 0.000 1.080 272 L CA 1.187 56.044 54.840 0.028 0.000 0.768 272 L CB -0.435 41.636 42.059 0.020 0.000 0.924 272 L HN 0.166 nan 8.230 nan 0.000 0.444 273 L N 0.553 121.645 121.223 -0.219 0.000 2.934 273 L HA 0.164 4.520 4.340 0.026 0.000 0.233 273 L C 0.143 177.004 176.870 -0.016 0.000 1.358 273 L CA -0.125 54.352 54.840 -0.605 0.000 1.233 273 L CB -0.446 41.214 42.059 -0.663 0.000 1.594 273 L HN 0.143 nan 8.230 nan 0.000 0.439 274 Q N 0.278 120.247 119.800 0.281 0.000 2.331 274 Q HA 0.160 4.516 4.340 0.026 0.000 0.257 274 Q C 1.178 177.471 176.000 0.489 0.000 0.957 274 Q CA -0.139 55.868 55.803 0.339 0.000 0.923 274 Q CB 2.478 31.354 28.738 0.230 0.000 1.212 274 Q HN 0.221 nan 8.270 nan 0.000 0.443 275 V N 1.435 121.580 119.914 0.384 0.000 2.469 275 V HA -0.196 3.939 4.120 0.026 0.000 0.251 275 V C 0.920 177.065 176.094 0.085 0.000 1.064 275 V CA 1.533 63.924 62.300 0.152 0.000 1.066 275 V CB -0.287 31.584 31.823 0.080 0.000 0.667 275 V HN 0.646 nan 8.190 nan 0.000 0.461 276 D N 0.450 120.922 120.400 0.120 0.000 2.393 276 D HA 0.139 4.795 4.640 0.026 0.000 0.232 276 D C 1.126 177.485 176.300 0.098 0.000 1.192 276 D CA 0.010 54.061 54.000 0.085 0.000 0.882 276 D CB 0.568 41.419 40.800 0.085 0.000 1.038 276 D HN 0.179 nan 8.370 nan 0.000 0.499 277 L N 2.698 123.962 121.223 0.068 0.000 2.450 277 L HA -0.150 4.206 4.340 0.026 0.000 0.225 277 L C 2.053 178.968 176.870 0.074 0.000 1.145 277 L CA 0.832 55.716 54.840 0.072 0.000 0.801 277 L CB -0.409 41.670 42.059 0.033 0.000 0.924 277 L HN 0.417 nan 8.230 nan 0.000 0.447 278 T N -0.127 114.467 114.554 0.067 0.000 3.067 278 T HA -0.022 4.343 4.350 0.026 0.000 0.257 278 T C 1.343 176.091 174.700 0.081 0.000 1.105 278 T CA 0.721 62.856 62.100 0.059 0.000 1.104 278 T CB 0.125 69.020 68.868 0.046 0.000 0.925 278 T HN 0.510 nan 8.240 nan 0.000 0.498 279 K N 0.342 120.809 120.400 0.112 0.000 2.619 279 K HA 0.322 4.657 4.320 0.026 0.000 0.201 279 K C 0.328 177.060 176.600 0.219 0.000 1.090 279 K CA -0.545 55.833 56.287 0.151 0.000 1.063 279 K CB 0.668 33.249 32.500 0.136 0.000 0.810 279 K HN -0.036 nan 8.250 nan 0.000 0.506 280 R N 1.487 122.114 120.500 0.211 0.000 2.267 280 R HA 0.161 4.516 4.340 0.026 0.000 0.319 280 R C -0.854 175.628 176.300 0.304 0.000 1.067 280 R CA -0.587 55.673 56.100 0.267 0.000 0.936 280 R CB 0.297 30.758 30.300 0.269 0.000 1.006 280 R HN -0.062 nan 8.270 nan 0.000 0.452 281 F N 3.148 123.121 119.950 0.037 0.000 2.607 281 F HA 0.113 4.655 4.527 0.026 0.000 0.374 281 F C 1.729 177.401 175.800 -0.212 0.000 1.104 281 F CA 1.713 59.678 58.000 -0.057 0.000 1.296 281 F CB 0.979 39.951 39.000 -0.047 0.000 1.085 281 F HN 0.903 nan 8.300 nan 0.000 0.584 282 G N 2.919 111.516 108.800 -0.339 0.000 2.268 282 G HA2 -0.368 3.607 3.960 0.026 0.000 0.240 282 G HA3 -0.368 3.607 3.960 0.026 0.000 0.240 282 G C 0.875 175.605 174.900 -0.284 0.000 1.010 282 G CA 0.392 45.052 45.100 -0.733 0.000 0.618 282 G HN 0.685 nan 8.290 nan 0.000 0.516 283 N N 0.355 119.021 118.700 -0.056 0.000 2.275 283 N HA 0.442 5.198 4.740 0.026 0.000 0.236 283 N C 0.933 176.446 175.510 0.005 0.000 1.154 283 N CA -0.048 53.032 53.050 0.050 0.000 0.866 283 N CB -0.028 38.541 38.487 0.136 0.000 1.093 283 N HN 0.563 nan 8.380 nan 0.000 0.515 284 L N -0.774 120.414 121.223 -0.058 0.000 2.793 284 L HA 0.435 4.791 4.340 0.026 0.000 0.242 284 L C 1.545 178.369 176.870 -0.077 0.000 1.315 284 L CA -0.861 53.942 54.840 -0.061 0.000 1.263 284 L CB 0.111 42.114 42.059 -0.092 0.000 2.076 284 L HN -0.157 nan 8.230 nan 0.000 0.575 285 K N -0.104 120.248 120.400 -0.080 0.000 2.155 285 K HA -0.028 4.308 4.320 0.026 0.000 0.203 285 K C 1.079 177.628 176.600 -0.085 0.000 1.052 285 K CA 1.247 57.494 56.287 -0.066 0.000 0.948 285 K CB 0.123 32.592 32.500 -0.052 0.000 0.728 285 K HN 0.425 nan 8.250 nan 0.000 0.448 286 N N -0.042 118.581 118.700 -0.129 0.000 2.268 286 N HA 0.115 4.870 4.740 0.026 0.000 0.204 286 N C 0.439 175.848 175.510 -0.168 0.000 1.124 286 N CA 0.575 53.541 53.050 -0.141 0.000 0.838 286 N CB 0.928 39.318 38.487 -0.162 0.000 0.994 286 N HN 0.325 nan 8.380 nan 0.000 0.489 287 G N 0.760 109.462 108.800 -0.163 0.000 2.685 287 G HA2 -0.423 3.552 3.960 0.026 0.000 0.329 287 G HA3 -0.423 3.552 3.960 0.026 0.000 0.329 287 G C 1.199 175.913 174.900 -0.310 0.000 1.271 287 G CA 1.451 46.447 45.100 -0.174 0.000 1.003 287 G HN 0.308 nan 8.290 nan 0.000 0.549 288 V N -0.640 119.103 119.914 -0.286 0.000 2.626 288 V HA -0.086 4.050 4.120 0.026 0.000 0.252 288 V C 2.441 178.326 176.094 -0.347 0.000 1.067 288 V CA 2.477 64.540 62.300 -0.395 0.000 1.081 288 V CB -0.684 30.974 31.823 -0.274 0.000 0.686 288 V HN 0.582 nan 8.190 nan 0.000 0.468 289 N N 1.220 119.755 118.700 -0.276 0.000 2.272 289 N HA -0.174 4.582 4.740 0.026 0.000 0.185 289 N C 1.444 176.830 175.510 -0.207 0.000 1.014 289 N CA 1.778 54.686 53.050 -0.237 0.000 0.870 289 N CB -0.373 38.010 38.487 -0.173 0.000 0.975 289 N HN 0.553 nan 8.380 nan 0.000 0.433 290 D N 0.596 120.812 120.400 -0.307 0.000 2.144 290 D HA -0.001 4.655 4.640 0.026 0.000 0.200 290 D C 2.101 178.340 176.300 -0.102 0.000 0.978 290 D CA 0.436 54.183 54.000 -0.421 0.000 0.833 290 D CB -0.054 40.129 40.800 -1.028 0.000 0.961 290 D HN 0.294 nan 8.370 nan 0.000 0.470 291 I N 0.698 121.233 120.570 -0.059 0.000 2.162 291 I HA -0.200 3.986 4.170 0.026 0.000 0.238 291 I C 2.240 178.509 176.117 0.254 0.000 1.076 291 I CA 0.906 62.352 61.300 0.243 0.000 1.353 291 I CB -0.130 37.905 38.000 0.058 0.000 1.063 291 I HN -0.124 nan 8.210 nan 0.000 0.408 292 K N 0.707 121.009 120.400 -0.164 0.000 2.160 292 K HA -0.179 4.156 4.320 0.026 0.000 0.206 292 K C 1.307 177.982 176.600 0.125 0.000 1.047 292 K CA 1.331 57.396 56.287 -0.369 0.000 0.930 292 K CB -0.241 31.687 32.500 -0.953 0.000 0.720 292 K HN 0.324 nan 8.250 nan 0.000 0.450 293 N N -0.144 118.632 118.700 0.128 0.000 2.280 293 N HA -0.064 4.692 4.740 0.026 0.000 0.192 293 N C 0.258 175.942 175.510 0.291 0.000 1.109 293 N CA 0.178 53.338 53.050 0.183 0.000 0.855 293 N CB 0.011 38.537 38.487 0.065 0.000 0.974 293 N HN 0.260 nan 8.380 nan 0.000 0.482 294 H N 1.325 120.604 119.070 0.349 0.000 2.757 294 H HA 0.050 4.622 4.556 0.026 0.000 0.370 294 H C 0.526 176.053 175.328 0.332 0.000 1.172 294 H CA 0.512 56.785 56.048 0.375 0.000 1.426 294 H CB 1.215 31.263 29.762 0.477 0.000 1.438 294 H HN -0.242 nan 8.280 nan 0.000 0.612 295 K N 2.643 122.871 120.400 -0.286 0.000 2.283 295 K HA -0.109 4.226 4.320 0.026 0.000 0.202 295 K C 1.786 178.500 176.600 0.190 0.000 1.048 295 K CA 0.701 56.954 56.287 -0.058 0.000 0.948 295 K CB -0.318 32.067 32.500 -0.191 0.000 0.742 295 K HN 0.568 nan 8.250 nan 0.000 0.458 296 W N -0.346 121.118 121.300 0.273 0.000 2.374 296 W HA -0.074 4.601 4.660 0.026 0.000 0.288 296 W C 0.640 177.113 176.519 -0.077 0.000 1.218 296 W CA 1.035 58.398 57.345 0.030 0.000 1.245 296 W CB -0.014 29.364 29.460 -0.137 0.000 1.126 296 W HN -0.033 nan 8.180 nan 0.000 0.545 297 F N 0.013 120.142 119.950 0.300 0.000 2.693 297 F HA 0.280 4.823 4.527 0.026 0.000 0.303 297 F C 2.137 177.987 175.800 0.083 0.000 1.097 297 F CA 0.351 58.443 58.000 0.153 0.000 1.330 297 F CB -1.020 38.280 39.000 0.500 0.000 1.067 297 F HN -0.083 nan 8.300 nan 0.000 0.565 298 A N -0.038 122.902 122.820 0.200 0.000 1.927 298 A HA -0.272 4.064 4.320 0.026 0.000 0.220 298 A C 2.155 179.775 177.584 0.060 0.000 1.185 298 A CA 2.400 54.516 52.037 0.131 0.000 0.639 298 A CB -1.347 17.690 19.000 0.062 0.000 0.820 298 A HN 0.350 nan 8.150 nan 0.000 0.451 299 T N -2.987 111.550 114.554 -0.028 0.000 3.324 299 T HA 0.263 4.629 4.350 0.026 0.000 0.250 299 T C 0.167 174.800 174.700 -0.113 0.000 1.059 299 T CA 0.476 62.530 62.100 -0.076 0.000 0.951 299 T CB -0.539 68.252 68.868 -0.128 0.000 1.030 299 T HN 0.147 nan 8.240 nan 0.000 0.576 300 T N 2.847 117.327 114.554 -0.123 0.000 2.772 300 T HA 0.267 4.632 4.350 0.026 0.000 0.288 300 T C -0.778 173.703 174.700 -0.364 0.000 0.994 300 T CA -0.675 61.217 62.100 -0.347 0.000 0.951 300 T CB 1.255 69.712 68.868 -0.684 0.000 0.933 300 T HN 0.230 nan 8.240 nan 0.000 0.447 301 D N 2.421 122.687 120.400 -0.223 0.000 2.374 301 D HA 0.093 4.748 4.640 0.026 0.000 0.240 301 D C 0.212 176.473 176.300 -0.066 0.000 1.229 301 D CA -0.551 53.408 54.000 -0.068 0.000 0.895 301 D CB 0.486 41.285 40.800 -0.000 0.000 1.046 301 D HN 0.577 nan 8.370 nan 0.000 0.498 302 W N 3.857 125.202 121.300 0.076 0.000 2.381 302 W HA -0.040 4.636 4.660 0.026 0.000 0.301 302 W C 2.315 178.921 176.519 0.144 0.000 1.205 302 W CA 0.041 57.442 57.345 0.093 0.000 1.285 302 W CB -0.325 29.166 29.460 0.053 0.000 1.133 302 W HN 0.482 nan 8.180 nan 0.000 0.521 303 I N 0.523 121.284 120.570 0.318 0.000 2.361 303 I HA -0.230 3.955 4.170 0.026 0.000 0.251 303 I C 2.163 178.424 176.117 0.241 0.000 1.133 303 I CA 1.956 63.407 61.300 0.251 0.000 1.413 303 I CB -0.414 37.684 38.000 0.164 0.000 1.073 303 I HN -0.019 nan 8.210 nan 0.000 0.424 304 A N 1.356 124.282 122.820 0.177 0.000 1.898 304 A HA -0.143 4.192 4.320 0.026 0.000 0.216 304 A C 2.204 179.903 177.584 0.191 0.000 1.181 304 A CA 1.633 53.755 52.037 0.142 0.000 0.620 304 A CB -0.831 18.220 19.000 0.086 0.000 0.819 304 A HN 0.522 nan 8.150 nan 0.000 0.442 305 I N -1.906 118.793 120.570 0.216 0.000 2.226 305 I HA -0.255 3.931 4.170 0.026 0.000 0.245 305 I C 2.388 178.770 176.117 0.442 0.000 1.100 305 I CA 1.597 63.085 61.300 0.314 0.000 1.374 305 I CB -0.286 37.810 38.000 0.160 0.000 1.057 305 I HN 0.566 nan 8.210 nan 0.000 0.413 306 Y N 1.575 122.049 120.300 0.290 0.000 2.207 306 Y HA -0.297 4.268 4.550 0.026 0.000 0.287 306 Y C 2.334 178.209 175.900 -0.042 0.000 1.156 306 Y CA 1.628 59.830 58.100 0.169 0.000 1.182 306 Y CB -0.100 38.418 38.460 0.095 0.000 0.979 306 Y HN 0.259 nan 8.280 nan 0.000 0.521 307 Q N 0.233 120.021 119.800 -0.020 0.000 2.424 307 Q HA 0.061 4.417 4.340 0.026 0.000 0.204 307 Q C 0.014 175.885 176.000 -0.214 0.000 0.933 307 Q CA 0.698 56.396 55.803 -0.175 0.000 0.929 307 Q CB 0.181 28.924 28.738 0.007 0.000 1.037 307 Q HN 0.498 nan 8.270 nan 0.000 0.511 308 R N -0.570 119.862 120.500 -0.114 0.000 3.418 308 R HA -0.152 4.203 4.340 0.026 0.000 0.274 308 R C 0.482 176.763 176.300 -0.032 0.000 1.108 308 R CA 0.987 56.937 56.100 -0.250 0.000 0.741 308 R CB -2.688 27.110 30.300 -0.836 0.000 1.223 308 R HN 0.290 nan 8.270 nan 0.000 0.434 309 K N 0.090 120.537 120.400 0.079 0.000 2.576 309 K HA 0.437 4.772 4.320 0.026 0.000 0.209 309 K C 0.136 176.798 176.600 0.104 0.000 1.049 309 K CA 0.531 56.859 56.287 0.067 0.000 1.140 309 K CB 0.823 33.344 32.500 0.036 0.000 0.871 309 K HN 0.117 nan 8.250 nan 0.000 0.479 310 V N 1.475 121.513 119.914 0.207 0.000 2.513 310 V HA 0.294 4.430 4.120 0.026 0.000 0.299 310 V C -0.194 175.930 176.094 0.049 0.000 1.035 310 V CA -1.152 61.221 62.300 0.122 0.000 0.889 310 V CB 1.681 33.606 31.823 0.171 0.000 0.988 310 V HN 0.561 nan 8.190 nan 0.000 0.440 311 E N 2.934 123.074 120.200 -0.100 0.000 2.257 311 E HA 0.448 4.814 4.350 0.026 0.000 0.278 311 E C 0.246 176.582 176.600 -0.442 0.000 1.049 311 E CA -0.265 56.028 56.400 -0.179 0.000 0.876 311 E CB 1.133 30.738 29.700 -0.158 0.000 1.035 311 E HN 0.864 nan 8.360 nan 0.000 0.419 312 A N 5.915 128.428 122.820 -0.511 0.000 2.546 312 A HA 0.060 4.395 4.320 0.026 0.000 0.243 312 A C -1.176 175.991 177.584 -0.696 0.000 1.063 312 A CA -0.986 50.516 52.037 -0.892 0.000 0.757 312 A CB -0.011 18.679 19.000 -0.515 0.000 0.991 312 A HN 0.544 nan 8.150 nan 0.000 0.503 313 P HA 0.001 nan 4.420 nan 0.000 0.226 313 P C -0.131 176.888 177.300 -0.468 0.000 1.153 313 P CA 1.052 63.781 63.100 -0.618 0.000 0.777 313 P CB 0.026 31.278 31.700 -0.747 0.000 0.794 314 F N 0.631 120.205 119.950 -0.628 0.000 2.581 314 F HA 0.507 5.049 4.527 0.026 0.000 0.311 314 F C -1.560 174.087 175.800 -0.255 0.000 1.113 314 F CA -1.272 56.474 58.000 -0.423 0.000 0.935 314 F CB 1.608 40.325 39.000 -0.471 0.000 1.232 314 F HN -0.378 nan 8.300 nan 0.000 0.445 315 I N 6.188 126.049 120.570 -1.183 0.000 2.466 315 I HA 0.349 4.534 4.170 0.026 0.000 0.289 315 I C -2.461 172.944 176.117 -1.187 0.000 1.026 315 I CA -2.005 58.755 61.300 -0.899 0.000 1.078 315 I CB 1.764 39.507 38.000 -0.429 0.000 1.249 315 I HN 0.397 nan 8.210 nan 0.000 0.429 316 P HA 0.165 nan 4.420 nan 0.000 0.269 316 P C -0.118 177.092 177.300 -0.151 0.000 1.215 316 P CA -0.268 62.591 63.100 -0.402 0.000 0.780 316 P CB 0.400 32.019 31.700 -0.135 0.000 0.898 317 K N 2.524 122.928 120.400 0.006 0.000 2.262 317 K HA 0.233 4.569 4.320 0.026 0.000 0.288 317 K C -0.902 175.814 176.600 0.194 0.000 1.090 317 K CA -0.176 56.154 56.287 0.070 0.000 0.918 317 K CB -1.019 31.529 32.500 0.080 0.000 1.139 317 K HN 0.468 nan 8.250 nan 0.000 0.462 318 F N 2.663 122.608 119.950 -0.009 0.000 2.427 318 F HA 0.481 5.023 4.527 0.026 0.000 0.346 318 F C 0.827 176.637 175.800 0.016 0.000 1.120 318 F CA -1.425 56.587 58.000 0.020 0.000 1.033 318 F CB 2.323 41.330 39.000 0.012 0.000 1.126 318 F HN 0.502 nan 8.300 nan 0.000 0.462 319 K N 2.801 122.991 120.400 -0.350 0.000 2.108 319 K HA 0.508 4.843 4.320 0.026 0.000 0.204 319 K C 0.601 176.878 176.600 -0.538 0.000 1.036 319 K CA 0.923 57.012 56.287 -0.330 0.000 0.965 319 K CB -0.298 32.094 32.500 -0.179 0.000 0.804 319 K HN 0.778 nan 8.250 nan 0.000 0.454 320 G N -0.737 107.571 108.800 -0.820 0.000 2.550 320 G HA2 0.353 4.328 3.960 0.026 0.000 0.293 320 G HA3 0.353 4.328 3.960 0.026 0.000 0.293 320 G C -2.932 171.616 174.900 -0.585 0.000 1.402 320 G CA -1.151 43.567 45.100 -0.636 0.000 0.784 320 G HN -0.248 nan 8.290 nan 0.000 0.482 321 P HA 0.252 nan 4.420 nan 0.000 0.255 321 P C 0.930 178.038 177.300 -0.321 0.000 1.161 321 P CA 2.176 65.195 63.100 -0.134 0.000 0.768 321 P CB 0.482 32.211 31.700 0.048 0.000 0.746 322 G N 2.193 110.751 108.800 -0.403 0.000 2.141 322 G HA2 -0.211 3.764 3.960 0.026 0.000 0.231 322 G HA3 -0.211 3.764 3.960 0.026 0.000 0.231 322 G C -0.074 174.832 174.900 0.010 0.000 0.984 322 G CA -0.124 44.771 45.100 -0.343 0.000 0.660 322 G HN 0.662 nan 8.290 nan 0.000 0.525 323 D N 0.705 121.224 120.400 0.198 0.000 2.348 323 D HA 0.504 5.159 4.640 0.026 0.000 0.253 323 D C 1.467 178.041 176.300 0.456 0.000 1.161 323 D CA 0.769 54.931 54.000 0.270 0.000 0.876 323 D CB 0.892 41.811 40.800 0.198 0.000 1.160 323 D HN 0.341 nan 8.370 nan 0.000 0.459 324 T N -0.208 114.555 114.554 0.349 0.000 3.182 324 T HA 0.076 4.441 4.350 0.026 0.000 0.277 324 T C 1.476 176.438 174.700 0.437 0.000 1.013 324 T CA 0.265 62.650 62.100 0.475 0.000 0.900 324 T CB -0.485 68.572 68.868 0.316 0.000 1.098 324 T HN 0.264 nan 8.240 nan 0.000 0.543 325 S N 2.117 118.008 115.700 0.318 0.000 2.419 325 S HA -0.153 4.332 4.470 0.026 0.000 0.235 325 S C 1.742 176.457 174.600 0.192 0.000 1.019 325 S CA 0.797 59.132 58.200 0.225 0.000 0.982 325 S CB -0.656 62.651 63.200 0.178 0.000 0.789 325 S HN 0.563 nan 8.310 nan 0.000 0.490 326 N N 0.781 119.594 118.700 0.188 0.000 2.494 326 N HA 0.171 4.927 4.740 0.026 0.000 0.182 326 N C -0.496 174.848 175.510 -0.277 0.000 1.076 326 N CA 0.486 53.511 53.050 -0.042 0.000 0.908 326 N CB -0.147 38.277 38.487 -0.104 0.000 0.967 326 N HN 0.452 nan 8.380 nan 0.000 0.449 327 F N 1.070 121.122 119.950 0.169 0.000 2.425 327 F HA 0.261 4.804 4.527 0.028 0.000 0.331 327 F C 0.950 176.856 175.800 0.177 0.000 1.085 327 F CA -1.143 56.970 58.000 0.189 0.000 1.028 327 F CB 0.813 39.951 39.000 0.229 0.000 1.177 327 F HN -0.262 nan 8.300 nan 0.000 0.487 328 D N 0.867 121.489 120.400 0.370 0.000 2.363 328 D HA 0.081 4.737 4.640 0.026 0.000 0.240 328 D C -0.448 175.945 176.300 0.155 0.000 1.236 328 D CA 0.106 54.199 54.000 0.155 0.000 0.927 328 D CB 0.502 41.276 40.800 -0.044 0.000 1.150 328 D HN 0.367 nan 8.370 nan 0.000 0.458 329 D N -0.395 119.963 120.400 -0.071 0.000 2.294 329 D HA 0.381 5.037 4.640 0.026 0.000 0.250 329 D C -0.501 175.631 176.300 -0.279 0.000 1.058 329 D CA 0.018 54.012 54.000 -0.010 0.000 0.950 329 D CB 0.916 41.719 40.800 0.005 0.000 1.158 329 D HN 0.272 nan 8.370 nan 0.000 0.453 330 Y N -0.414 119.920 120.300 0.057 0.000 2.571 330 Y HA 0.135 4.701 4.550 0.027 0.000 0.341 330 Y C 0.298 176.218 175.900 0.034 0.000 1.076 330 Y CA -1.015 57.111 58.100 0.044 0.000 1.029 330 Y CB 1.415 39.899 38.460 0.039 0.000 1.308 330 Y HN 0.116 nan 8.280 nan 0.000 0.461 331 E N 1.444 121.749 120.200 0.175 0.000 2.413 331 E HA 0.053 4.418 4.350 0.026 0.000 0.263 331 E C -1.033 175.629 176.600 0.103 0.000 1.015 331 E CA 0.112 56.577 56.400 0.109 0.000 0.916 331 E CB 0.647 30.396 29.700 0.081 0.000 0.947 331 E HN 0.425 nan 8.360 nan 0.000 0.440 332 E N 1.571 121.815 120.200 0.074 0.000 2.081 332 E HA 0.236 4.602 4.350 0.026 0.000 0.276 332 E C -0.172 176.453 176.600 0.043 0.000 0.950 332 E CA -0.084 56.350 56.400 0.056 0.000 0.776 332 E CB 1.060 30.790 29.700 0.051 0.000 1.094 332 E HN 0.539 nan 8.360 nan 0.000 0.402 333 E N 1.866 122.088 120.200 0.036 0.000 2.283 333 E HA 0.614 4.979 4.350 0.026 0.000 0.267 333 E C 0.216 176.832 176.600 0.028 0.000 1.045 333 E CA -0.200 56.217 56.400 0.029 0.000 0.884 333 E CB 0.395 30.109 29.700 0.024 0.000 1.106 333 E HN 0.588 nan 8.360 nan 0.000 0.408 334 E N -1.187 119.030 120.200 0.029 0.000 2.345 334 E HA 0.634 5.000 4.350 0.026 0.000 0.259 334 E C 0.105 176.726 176.600 0.035 0.000 1.117 334 E CA 0.029 56.449 56.400 0.033 0.000 0.913 334 E CB 1.131 30.850 29.700 0.032 0.000 1.057 334 E HN 1.892 nan 8.360 nan 0.000 0.432 335 I N 0.444 121.043 120.570 0.048 0.000 2.437 335 I HA 0.844 5.030 4.170 0.026 0.000 0.279 335 I C 0.389 176.551 176.117 0.075 0.000 1.028 335 I CA -0.089 61.248 61.300 0.063 0.000 1.142 335 I CB 0.054 38.112 38.000 0.096 0.000 1.266 335 I HN 1.117 nan 8.210 nan 0.000 0.461 336 R N 3.398 123.934 120.500 0.059 0.000 2.893 336 R HA 0.999 5.354 4.340 0.026 0.000 0.245 336 R C -0.555 175.782 176.300 0.062 0.000 1.192 336 R CA -0.029 56.106 56.100 0.058 0.000 1.077 336 R CB 1.138 31.463 30.300 0.041 0.000 1.253 336 R HN 1.446 nan 8.270 nan 0.000 0.505 337 V N -0.407 119.541 119.914 0.057 0.000 3.046 337 V HA 0.738 4.874 4.120 0.026 0.000 0.316 337 V C 0.405 176.522 176.094 0.040 0.000 1.104 337 V CA -0.744 61.589 62.300 0.055 0.000 1.006 337 V CB 2.042 33.904 31.823 0.065 0.000 1.058 337 V HN 0.974 nan 8.190 nan 0.000 0.440 344 G N 0.526 109.425 108.800 0.164 0.000 2.576 344 G HA2 0.411 4.387 3.960 0.026 0.000 0.210 344 G HA3 0.411 4.387 3.960 0.026 0.000 0.210 344 G C 1.709 176.724 174.900 0.192 0.000 1.143 344 G CA 1.496 46.718 45.100 0.204 0.000 0.819 344 G HN 1.285 nan 8.290 nan 0.000 0.534 345 K N 0.419 120.877 120.400 0.097 0.000 2.286 345 K HA 0.069 4.404 4.320 0.026 0.000 0.203 345 K C 2.129 178.731 176.600 0.004 0.000 1.045 345 K CA 2.189 58.505 56.287 0.048 0.000 0.935 345 K CB -1.203 31.308 32.500 0.019 0.000 0.737 345 K HN 0.597 nan 8.250 nan 0.000 0.460 346 E N -0.763 119.401 120.200 -0.061 0.000 2.478 346 E HA 0.281 4.646 4.350 0.026 0.000 0.194 346 E C 1.141 177.472 176.600 -0.448 0.000 1.045 346 E CA 0.508 56.731 56.400 -0.295 0.000 0.868 346 E CB -0.371 29.049 29.700 -0.467 0.000 0.885 346 E HN 0.749 nan 8.360 nan 0.000 0.505 347 F N -0.372 119.582 119.950 0.008 0.000 2.708 347 F HA 0.376 4.916 4.527 0.022 0.000 0.300 347 F C 2.646 178.456 175.800 0.017 0.000 1.118 347 F CA 0.286 58.292 58.000 0.010 0.000 1.307 347 F CB -0.017 38.988 39.000 0.008 0.000 0.986 347 F HN 0.196 nan 8.300 nan 0.000 0.522 348 T N 0.209 114.835 114.554 0.120 0.000 2.668 348 T HA -0.350 4.016 4.350 0.026 0.000 0.265 348 T C 1.742 176.499 174.700 0.094 0.000 1.041 348 T CA 2.737 64.891 62.100 0.091 0.000 1.160 348 T CB -0.560 68.335 68.868 0.045 0.000 0.857 348 T HN 0.406 nan 8.240 nan 0.000 0.455 349 E N -0.320 119.933 120.200 0.089 0.000 2.444 349 E HA 0.574 4.940 4.350 0.026 0.000 0.191 349 E C 0.664 177.321 176.600 0.096 0.000 1.041 349 E CA 0.152 56.599 56.400 0.078 0.000 0.883 349 E CB -1.457 28.277 29.700 0.056 0.000 1.024 349 E HN 0.980 nan 8.360 nan 0.000 0.470 350 F N 0.000 120.032 119.950 0.137 0.000 2.286 350 F HA 0.000 4.543 4.527 0.026 0.000 0.279 350 F CA 0.000 58.077 58.000 0.127 0.000 1.383 350 F CB 0.000 39.110 39.000 0.183 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574