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 3ihh_1_B DATA FIRST_RESID 21 DATA SEQUENCE RHGELQYLRQ VEHILRCGFK KEDRTGTGTL SVFGMQARYS LRDEFPLLTT DATA SEQUENCE KRVFWKGVLE ELLWFIKGST NAKELSSKGV RIWDANGSRD FLDSLGFSAR DATA SEQUENCE QEGDLGPVYG FQWRHFGAEY KDMDSDYSGQ GVDQLQKVID TIKTNPDDRR DATA SEQUENCE IIMCAWNPKD LPLMALPPCH ALCQFYVVNG ELSCQLYQRS GDMGLGVPFN DATA SEQUENCE IASYALLTYM IAHITGLQPG DFVHTLGDAH IYLNHIEPLK IQLQREPRPF DATA SEQUENCE PKLKILRKVE TIDDFKVEDF QIEGYNPHPT IKMEMAV 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.361 176.300 0.102 0.000 0.893 21 R CA 0.000 56.134 56.100 0.056 0.000 0.921 21 R CB 0.000 30.321 30.300 0.035 0.000 0.687 22 H N 0.809 119.864 119.070 -0.025 0.000 2.928 22 H HA 0.158 4.714 4.556 0.001 0.000 0.338 22 H C 1.199 176.500 175.328 -0.045 0.000 1.047 22 H CA 0.741 56.749 56.048 -0.067 0.000 1.435 22 H CB 1.107 30.789 29.762 -0.134 0.000 1.428 22 H HN 0.765 nan 8.280 nan 0.000 0.590 23 G N 3.215 112.298 108.800 0.472 0.000 2.484 23 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 23 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 23 G C 1.276 176.424 174.900 0.413 0.000 1.130 23 G CA 0.547 45.905 45.100 0.430 0.000 0.784 23 G HN 0.832 nan 8.290 nan 0.000 0.543 24 E N 0.093 120.315 120.200 0.037 0.000 2.209 24 E HA -0.067 4.284 4.350 0.001 0.000 0.196 24 E C 2.297 178.908 176.600 0.018 0.000 0.993 24 E CA 0.389 56.756 56.400 -0.055 0.000 0.819 24 E CB -0.210 29.076 29.700 -0.691 0.000 0.745 24 E HN 0.462 nan 8.360 nan 0.000 0.477 25 L N 0.649 121.799 121.223 -0.122 0.000 2.187 25 L HA -0.241 4.100 4.340 0.001 0.000 0.213 25 L C 2.612 179.507 176.870 0.041 0.000 1.100 25 L CA 1.113 55.930 54.840 -0.038 0.000 0.765 25 L CB -0.420 41.606 42.059 -0.055 0.000 0.904 25 L HN 0.269 nan 8.230 nan 0.000 0.437 26 Q N -0.877 118.969 119.800 0.076 0.000 2.050 26 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 26 Q C 2.135 178.224 176.000 0.147 0.000 0.980 26 Q CA 2.099 57.920 55.803 0.031 0.000 0.840 26 Q CB -0.427 28.207 28.738 -0.174 0.000 0.898 26 Q HN 0.538 nan 8.270 nan 0.000 0.424 27 Y N 1.635 122.072 120.300 0.229 0.000 2.114 27 Y HA -0.228 4.322 4.550 0.001 0.000 0.284 27 Y C 2.045 178.022 175.900 0.128 0.000 1.143 27 Y CA 1.429 59.675 58.100 0.243 0.000 1.135 27 Y CB -0.307 38.328 38.460 0.291 0.000 0.980 27 Y HN -0.020 nan 8.280 nan 0.000 0.499 28 L N 0.020 121.319 121.223 0.127 0.000 2.079 28 L HA -0.253 4.088 4.340 0.001 0.000 0.210 28 L C 2.624 179.443 176.870 -0.086 0.000 1.081 28 L CA 1.643 56.470 54.840 -0.022 0.000 0.752 28 L CB -0.567 41.529 42.059 0.061 0.000 0.896 28 L HN 0.202 nan 8.230 nan 0.000 0.433 29 R N -0.452 120.024 120.500 -0.041 0.000 2.092 29 R HA -0.148 4.192 4.340 0.001 0.000 0.231 29 R C 2.355 178.636 176.300 -0.032 0.000 1.119 29 R CA 1.115 57.196 56.100 -0.033 0.000 0.970 29 R CB -0.209 30.074 30.300 -0.027 0.000 0.864 29 R HN 0.499 nan 8.270 nan 0.000 0.440 30 Q N 0.024 119.783 119.800 -0.068 0.000 2.050 30 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 30 Q C 2.235 178.188 176.000 -0.078 0.000 0.980 30 Q CA 1.566 57.336 55.803 -0.055 0.000 0.840 30 Q CB -0.071 28.630 28.738 -0.062 0.000 0.898 30 Q HN 0.175 nan 8.270 nan 0.000 0.424 31 V N 1.410 121.189 119.914 -0.223 0.000 2.255 31 V HA -0.269 3.851 4.120 0.001 0.000 0.247 31 V C 2.319 178.364 176.094 -0.081 0.000 1.051 31 V CA 1.988 64.171 62.300 -0.196 0.000 1.018 31 V CB -0.627 31.014 31.823 -0.304 0.000 0.641 31 V HN 0.421 nan 8.190 nan 0.000 0.445 32 E N -0.477 119.688 120.200 -0.059 0.000 2.085 32 E HA -0.297 4.053 4.350 0.001 0.000 0.194 32 E C 2.261 178.862 176.600 0.002 0.000 0.994 32 E CA 1.687 58.073 56.400 -0.022 0.000 0.801 32 E CB -0.319 29.375 29.700 -0.011 0.000 0.743 32 E HN 0.778 nan 8.360 nan 0.000 0.453 33 H N 0.313 119.350 119.070 -0.055 0.000 2.352 33 H HA -0.123 4.434 4.556 0.001 0.000 0.299 33 H C 2.320 177.633 175.328 -0.025 0.000 1.097 33 H CA 1.750 57.776 56.048 -0.038 0.000 1.311 33 H CB -0.042 29.696 29.762 -0.040 0.000 1.377 33 H HN 0.184 nan 8.280 nan 0.000 0.504 34 I N 0.697 121.211 120.570 -0.093 0.000 2.226 34 I HA -0.290 3.881 4.170 0.001 0.000 0.245 34 I C 2.751 178.800 176.117 -0.113 0.000 1.100 34 I CA 0.723 61.956 61.300 -0.111 0.000 1.374 34 I CB -0.224 37.759 38.000 -0.029 0.000 1.057 34 I HN 0.221 nan 8.210 nan 0.000 0.413 35 L N 0.071 121.245 121.223 -0.081 0.000 2.083 35 L HA -0.187 4.154 4.340 0.001 0.000 0.209 35 L C 2.701 179.518 176.870 -0.088 0.000 1.083 35 L CA 1.143 55.945 54.840 -0.064 0.000 0.752 35 L CB -0.439 41.596 42.059 -0.041 0.000 0.899 35 L HN 0.251 nan 8.230 nan 0.000 0.433 36 R N -1.262 119.168 120.500 -0.116 0.000 2.112 36 R HA 0.053 4.393 4.340 0.001 0.000 0.216 36 R C 1.741 177.941 176.300 -0.168 0.000 1.080 36 R CA 0.979 57.006 56.100 -0.121 0.000 0.996 36 R CB -0.560 29.687 30.300 -0.088 0.000 0.902 36 R HN 0.361 nan 8.270 nan 0.000 0.449 37 C N -0.770 118.372 119.300 -0.265 0.000 3.559 37 C HA 0.395 4.856 4.460 0.001 0.000 0.314 37 C C 1.230 176.113 174.990 -0.178 0.000 1.419 37 C CA -0.758 58.095 59.018 -0.274 0.000 1.775 37 C CB -0.007 27.460 27.740 -0.456 0.000 2.430 37 C HN 0.374 nan 8.230 nan 0.000 0.686 38 G N 0.107 108.811 108.800 -0.159 0.000 2.606 38 G HA2 0.454 4.414 3.960 0.001 0.000 0.252 38 G HA3 0.454 4.414 3.960 0.001 0.000 0.252 38 G C -0.919 173.992 174.900 0.018 0.000 1.206 38 G CA 0.204 45.303 45.100 -0.002 0.000 0.861 38 G HN 0.196 nan 8.290 nan 0.000 0.561 39 F N -0.435 119.493 119.950 -0.038 0.000 2.422 39 F HA 0.398 4.926 4.527 0.001 0.000 0.333 39 F C 0.706 176.489 175.800 -0.028 0.000 1.095 39 F CA -0.804 57.178 58.000 -0.030 0.000 1.038 39 F CB 2.124 41.111 39.000 -0.021 0.000 1.156 39 F HN 0.395 nan 8.300 nan 0.000 0.483 40 K N 3.699 124.134 120.400 0.059 0.000 2.472 40 K HA 0.080 4.401 4.320 0.001 0.000 0.280 40 K C -0.889 175.757 176.600 0.077 0.000 1.028 40 K CA 0.293 56.609 56.287 0.048 0.000 1.045 40 K CB 0.275 32.781 32.500 0.011 0.000 0.902 40 K HN 0.636 nan 8.250 nan 0.000 0.478 41 K N 3.892 124.314 120.400 0.037 0.000 2.507 41 K HA 0.172 4.492 4.320 0.001 0.000 0.251 41 K C -0.845 175.747 176.600 -0.013 0.000 0.943 41 K CA -0.707 55.587 56.287 0.012 0.000 0.794 41 K CB 0.982 33.480 32.500 -0.002 0.000 1.188 41 K HN 0.614 nan 8.250 nan 0.000 0.428 42 E N 2.281 122.476 120.200 -0.008 0.000 2.409 42 E HA 0.033 4.384 4.350 0.001 0.000 0.257 42 E C -0.436 176.152 176.600 -0.021 0.000 1.150 42 E CA 0.374 56.770 56.400 -0.007 0.000 0.942 42 E CB 0.837 30.537 29.700 -0.001 0.000 0.979 42 E HN 0.805 nan 8.360 nan 0.000 0.447 43 D N -0.836 119.563 120.400 -0.002 0.000 2.596 43 D HA 0.109 4.750 4.640 0.001 0.000 0.262 43 D C 0.668 176.983 176.300 0.024 0.000 1.210 43 D CA -0.698 53.299 54.000 -0.005 0.000 0.873 43 D CB 1.202 41.993 40.800 -0.015 0.000 1.408 43 D HN 0.347 nan 8.370 nan 0.000 0.441 44 R N -0.255 120.262 120.500 0.029 0.000 2.119 44 R HA -0.199 4.142 4.340 0.001 0.000 0.246 44 R C 1.911 178.236 176.300 0.041 0.000 1.146 44 R CA 2.862 58.986 56.100 0.039 0.000 0.962 44 R CB -0.666 29.667 30.300 0.054 0.000 0.863 44 R HN 0.670 nan 8.270 nan 0.000 0.442 45 T N -3.797 110.789 114.554 0.054 0.000 3.055 45 T HA 0.133 4.483 4.350 0.001 0.000 0.265 45 T C 1.455 176.159 174.700 0.006 0.000 1.111 45 T CA 0.880 62.991 62.100 0.019 0.000 1.118 45 T CB 0.206 69.054 68.868 -0.034 0.000 0.909 45 T HN 0.522 nan 8.240 nan 0.000 0.501 46 G N 0.220 109.034 108.800 0.023 0.000 2.199 46 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 46 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 46 G C 0.992 175.901 174.900 0.016 0.000 0.982 46 G CA 0.672 45.780 45.100 0.014 0.000 0.632 46 G HN 0.551 nan 8.290 nan 0.000 0.529 47 T N 0.382 114.952 114.554 0.027 0.000 2.896 47 T HA 0.419 4.770 4.350 0.001 0.000 0.263 47 T C 1.676 176.422 174.700 0.076 0.000 1.050 47 T CA 1.931 64.049 62.100 0.030 0.000 1.140 47 T CB -0.260 68.591 68.868 -0.028 0.000 0.877 47 T HN 2.235 nan 8.240 nan 0.000 0.457 48 G N 1.287 110.151 108.800 0.106 0.000 2.692 48 G HA2 0.126 4.087 3.960 0.001 0.000 0.686 48 G HA3 0.126 4.087 3.960 0.001 0.000 0.686 48 G C -0.240 174.707 174.900 0.079 0.000 1.243 48 G CA -0.550 44.590 45.100 0.066 0.000 0.782 48 G HN 0.836 nan 8.290 nan 0.000 0.625 49 T N -1.527 113.025 114.554 -0.004 0.000 2.841 49 T HA 0.773 5.123 4.350 0.001 0.000 0.296 49 T C -0.235 174.455 174.700 -0.017 0.000 1.166 49 T CA -0.965 61.101 62.100 -0.056 0.000 1.007 49 T CB 1.867 70.609 68.868 -0.210 0.000 1.253 49 T HN 1.084 nan 8.240 nan 0.000 0.511 50 L N 1.643 122.863 121.223 -0.004 0.000 2.309 50 L HA 0.763 5.103 4.340 0.001 0.000 0.282 50 L C 0.154 177.048 176.870 0.040 0.000 1.036 50 L CA -0.761 54.087 54.840 0.013 0.000 0.806 50 L CB 1.784 43.839 42.059 -0.005 0.000 1.220 50 L HN 0.864 nan 8.230 nan 0.000 0.429 51 S N 2.069 117.813 115.700 0.072 0.000 2.548 51 S HA 0.729 5.200 4.470 0.001 0.000 0.276 51 S C -1.158 173.518 174.600 0.127 0.000 1.129 51 S CA -0.501 57.760 58.200 0.102 0.000 0.931 51 S CB 1.791 65.039 63.200 0.080 0.000 1.068 51 S HN 0.251 nan 8.310 nan 0.000 0.480 52 V N 4.743 124.734 119.914 0.129 0.000 2.604 52 V HA 0.587 4.708 4.120 0.001 0.000 0.305 52 V C -0.891 175.316 176.094 0.188 0.000 1.043 52 V CA -0.770 61.621 62.300 0.152 0.000 0.888 52 V CB 1.639 33.554 31.823 0.153 0.000 0.995 52 V HN 0.865 nan 8.190 nan 0.000 0.429 53 F N 3.758 123.718 119.950 0.016 0.000 2.391 53 F HA 0.743 5.270 4.527 0.001 0.000 0.359 53 F C 0.571 176.365 175.800 -0.009 0.000 1.122 53 F CA -0.034 57.963 58.000 -0.004 0.000 1.120 53 F CB 0.900 39.888 39.000 -0.019 0.000 1.142 53 F HN 0.798 nan 8.300 nan 0.000 0.483 54 G N 7.213 115.693 108.800 -0.533 0.000 3.055 54 G HA2 -0.023 3.938 3.960 0.001 0.000 0.654 54 G HA3 -0.023 3.938 3.960 0.001 0.000 0.654 54 G C -1.213 173.534 174.900 -0.255 0.000 1.134 54 G CA -0.431 44.374 45.100 -0.492 0.000 1.049 54 G HN 0.707 nan 8.290 nan 0.000 0.458 55 M N 0.891 120.331 119.600 -0.266 0.000 2.664 55 M HA 0.749 5.230 4.480 0.001 0.000 0.279 55 M C -0.377 175.776 176.300 -0.245 0.000 1.275 55 M CA -0.919 54.254 55.300 -0.212 0.000 0.829 55 M CB 2.866 35.372 32.600 -0.157 0.000 1.727 55 M HN 0.536 nan 8.290 nan 0.000 0.459 56 Q N 0.703 120.379 119.800 -0.206 0.000 2.327 56 Q HA 0.780 5.121 4.340 0.001 0.000 0.265 56 Q C -2.272 173.626 176.000 -0.171 0.000 0.993 56 Q CA -0.480 55.198 55.803 -0.209 0.000 0.885 56 Q CB 2.837 31.460 28.738 -0.191 0.000 1.379 56 Q HN 0.888 nan 8.270 nan 0.000 0.408 57 A N 3.195 125.923 122.820 -0.152 0.000 2.413 57 A HA 0.856 5.177 4.320 0.001 0.000 0.307 57 A C -1.492 175.919 177.584 -0.289 0.000 1.087 57 A CA -0.702 51.213 52.037 -0.204 0.000 0.750 57 A CB 1.914 20.833 19.000 -0.135 0.000 1.296 57 A HN 0.712 nan 8.150 nan 0.000 0.423 58 R N 1.039 121.306 120.500 -0.389 0.000 2.480 58 R HA 0.571 4.911 4.340 0.001 0.000 0.306 58 R C -2.131 173.962 176.300 -0.344 0.000 0.958 58 R CA -0.339 55.590 56.100 -0.284 0.000 0.861 58 R CB 0.957 31.156 30.300 -0.168 0.000 1.171 58 R HN 0.705 nan 8.270 nan 0.000 0.445 59 Y N 2.024 122.370 120.300 0.076 0.000 2.345 59 Y HA 0.225 4.776 4.550 0.001 0.000 0.331 59 Y C 0.517 176.501 175.900 0.141 0.000 0.959 59 Y CA -0.447 57.749 58.100 0.160 0.000 1.204 59 Y CB 2.110 40.693 38.460 0.205 0.000 1.135 59 Y HN 0.523 nan 8.280 nan 0.000 0.477 60 S N 3.647 119.489 115.700 0.237 0.000 2.549 60 S HA 0.158 4.629 4.470 0.001 0.000 0.286 60 S C 0.597 175.314 174.600 0.195 0.000 1.314 60 S CA -0.199 58.112 58.200 0.186 0.000 1.062 60 S CB 0.315 63.604 63.200 0.149 0.000 0.865 60 S HN 0.781 nan 8.310 nan 0.000 0.498 61 L N 4.280 125.600 121.223 0.161 0.000 2.728 61 L HA 0.285 4.626 4.340 0.001 0.000 0.238 61 L C 0.716 177.679 176.870 0.154 0.000 1.143 61 L CA -0.095 54.850 54.840 0.176 0.000 0.937 61 L CB -0.039 42.102 42.059 0.136 0.000 1.225 61 L HN 0.508 nan 8.230 nan 0.000 0.507 62 R N 1.615 122.189 120.500 0.124 0.000 2.248 62 R HA 0.082 4.422 4.340 0.001 0.000 0.337 62 R C -0.145 176.231 176.300 0.127 0.000 1.085 62 R CA -0.192 55.966 56.100 0.097 0.000 0.934 62 R CB 0.186 30.532 30.300 0.077 0.000 1.034 62 R HN 0.138 nan 8.270 nan 0.000 0.465 63 D N 0.777 121.263 120.400 0.144 0.000 3.070 63 D HA -0.219 4.421 4.640 0.001 0.000 0.220 63 D C -0.057 176.342 176.300 0.165 0.000 1.176 63 D CA 1.877 55.964 54.000 0.146 0.000 0.924 63 D CB -0.637 40.221 40.800 0.096 0.000 1.124 63 D HN 0.826 nan 8.370 nan 0.000 0.411 64 E N -0.993 119.336 120.200 0.215 0.000 2.433 64 E HA 0.614 4.965 4.350 0.001 0.000 0.278 64 E C -1.366 175.359 176.600 0.208 0.000 0.976 64 E CA -1.024 55.497 56.400 0.201 0.000 0.793 64 E CB 1.703 31.530 29.700 0.212 0.000 1.311 64 E HN -0.064 nan 8.360 nan 0.000 0.460 65 F N 1.926 121.794 119.950 -0.137 0.000 2.536 65 F HA 0.409 4.937 4.527 0.001 0.000 0.322 65 F C -2.392 172.965 175.800 -0.738 0.000 1.144 65 F CA -2.562 55.214 58.000 -0.373 0.000 0.924 65 F CB 2.433 41.103 39.000 -0.549 0.000 1.181 65 F HN 0.216 nan 8.300 nan 0.000 0.438 66 P HA 0.093 nan 4.420 nan 0.000 0.230 66 P C -0.784 175.824 177.300 -1.154 0.000 1.791 66 P CA -0.022 61.976 63.100 -1.837 0.000 1.020 66 P CB 0.191 31.195 31.700 -1.159 0.000 1.977 67 L N 2.879 123.661 121.223 -0.736 0.000 2.257 67 L HA 0.250 4.591 4.340 0.001 0.000 0.290 67 L C 0.378 177.356 176.870 0.180 0.000 1.044 67 L CA -0.726 53.925 54.840 -0.316 0.000 0.810 67 L CB 0.467 42.163 42.059 -0.604 0.000 1.193 67 L HN 0.126 nan 8.230 nan 0.000 0.425 68 L N 3.716 125.080 121.223 0.236 0.000 2.514 68 L HA 0.055 4.395 4.340 0.001 0.000 0.280 68 L C 1.440 178.590 176.870 0.467 0.000 1.223 68 L CA 0.368 55.434 54.840 0.378 0.000 0.864 68 L CB 0.268 42.390 42.059 0.104 0.000 1.118 68 L HN 0.795 nan 8.230 nan 0.000 0.494 69 T N -4.207 110.572 114.554 0.375 0.000 3.037 69 T HA -0.058 4.293 4.350 0.001 0.000 0.251 69 T C 1.435 176.266 174.700 0.218 0.000 1.079 69 T CA 0.492 62.752 62.100 0.265 0.000 1.067 69 T CB -0.075 68.936 68.868 0.239 0.000 0.948 69 T HN 0.757 nan 8.240 nan 0.000 0.496 70 T N -1.232 113.435 114.554 0.189 0.000 3.100 70 T HA 0.279 4.629 4.350 0.001 0.000 0.253 70 T C 0.405 175.172 174.700 0.112 0.000 1.118 70 T CA -0.144 62.042 62.100 0.143 0.000 1.058 70 T CB -0.097 68.797 68.868 0.043 0.000 0.953 70 T HN 0.464 nan 8.240 nan 0.000 0.515 71 K N 0.742 121.222 120.400 0.134 0.000 2.557 71 K HA 0.312 4.633 4.320 0.001 0.000 0.257 71 K C -1.185 175.499 176.600 0.141 0.000 0.933 71 K CA -0.758 55.599 56.287 0.117 0.000 0.820 71 K CB 2.174 34.727 32.500 0.089 0.000 1.330 71 K HN 0.089 nan 8.250 nan 0.000 0.432 72 R N 3.005 123.577 120.500 0.121 0.000 2.502 72 R HA 0.108 4.449 4.340 0.001 0.000 0.292 72 R C -0.803 175.638 176.300 0.236 0.000 0.998 72 R CA 0.011 56.213 56.100 0.169 0.000 1.056 72 R CB 0.389 30.757 30.300 0.113 0.000 0.939 72 R HN 0.281 nan 8.270 nan 0.000 0.411 73 V N 5.865 125.988 119.914 0.347 0.000 2.612 73 V HA 0.177 4.298 4.120 0.001 0.000 0.301 73 V C -0.049 176.275 176.094 0.382 0.000 1.046 73 V CA -0.653 61.828 62.300 0.302 0.000 0.946 73 V CB 1.413 33.353 31.823 0.194 0.000 1.003 73 V HN 0.647 nan 8.190 nan 0.000 0.459 74 F N 4.580 124.654 119.950 0.207 0.000 2.661 74 F HA 0.144 4.672 4.527 0.001 0.000 0.356 74 F C 1.022 176.877 175.800 0.092 0.000 1.244 74 F CA -1.057 57.055 58.000 0.186 0.000 1.290 74 F CB -0.369 38.770 39.000 0.231 0.000 1.677 74 F HN 0.794 nan 8.300 nan 0.000 0.649 75 W N 4.151 125.373 121.300 -0.131 0.000 2.321 75 W HA -0.272 4.388 4.660 0.001 0.000 0.306 75 W C 1.791 178.024 176.519 -0.477 0.000 1.217 75 W CA 1.755 58.897 57.345 -0.338 0.000 1.257 75 W CB -0.031 29.272 29.460 -0.262 0.000 1.145 75 W HN 0.425 nan 8.180 nan 0.000 0.509 76 K N 0.361 120.391 120.400 -0.616 0.000 2.063 76 K HA -0.159 4.161 4.320 0.001 0.000 0.208 76 K C 2.222 178.229 176.600 -0.989 0.000 1.048 76 K CA 1.964 57.811 56.287 -0.733 0.000 0.928 76 K CB -0.840 31.459 32.500 -0.335 0.000 0.713 76 K HN 0.219 nan 8.250 nan 0.000 0.442 77 G N 0.450 108.316 108.800 -1.558 0.000 2.408 77 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 77 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 77 G C 1.499 176.040 174.900 -0.600 0.000 1.150 77 G CA 0.740 45.205 45.100 -1.058 0.000 0.776 77 G HN 0.190 nan 8.290 nan 0.000 0.542 78 V N 0.680 120.044 119.914 -0.916 0.000 2.261 78 V HA -0.132 3.988 4.120 0.001 0.000 0.246 78 V C 2.659 178.217 176.094 -0.893 0.000 1.047 78 V CA 1.726 63.400 62.300 -1.043 0.000 1.015 78 V CB -0.484 30.682 31.823 -1.095 0.000 0.642 78 V HN 0.360 nan 8.190 nan 0.000 0.446 79 L N -0.015 120.501 121.223 -1.178 0.000 2.027 79 L HA -0.095 4.245 4.340 0.001 0.000 0.206 79 L C 2.477 178.955 176.870 -0.653 0.000 1.074 79 L CA 1.925 56.123 54.840 -1.071 0.000 0.745 79 L CB -0.822 40.425 42.059 -1.354 0.000 0.898 79 L HN 0.271 nan 8.230 nan 0.000 0.433 80 E N -0.262 119.603 120.200 -0.558 0.000 2.072 80 E HA -0.258 4.093 4.350 0.001 0.000 0.191 80 E C 2.045 178.455 176.600 -0.317 0.000 0.985 80 E CA 1.250 57.433 56.400 -0.360 0.000 0.801 80 E CB -0.142 29.361 29.700 -0.327 0.000 0.750 80 E HN 0.666 nan 8.360 nan 0.000 0.452 81 E N 0.593 120.567 120.200 -0.376 0.000 2.058 81 E HA -0.200 4.150 4.350 0.001 0.000 0.194 81 E C 2.182 178.420 176.600 -0.603 0.000 0.997 81 E CA 0.724 56.877 56.400 -0.411 0.000 0.801 81 E CB -0.014 29.532 29.700 -0.257 0.000 0.746 81 E HN 0.048 nan 8.360 nan 0.000 0.450 82 L N 1.047 121.971 121.223 -0.499 0.000 2.046 82 L HA -0.155 4.186 4.340 0.001 0.000 0.208 82 L C 2.237 179.025 176.870 -0.136 0.000 1.077 82 L CA 1.459 56.100 54.840 -0.331 0.000 0.747 82 L CB -0.483 41.406 42.059 -0.282 0.000 0.896 82 L HN 0.226 nan 8.230 nan 0.000 0.432 83 L N -2.333 118.804 121.223 -0.143 0.000 2.083 83 L HA -0.251 4.090 4.340 0.001 0.000 0.209 83 L C 2.366 179.285 176.870 0.082 0.000 1.083 83 L CA 1.485 56.321 54.840 -0.006 0.000 0.752 83 L CB -0.728 41.316 42.059 -0.025 0.000 0.899 83 L HN 0.493 nan 8.230 nan 0.000 0.433 84 W N 0.664 121.847 121.300 -0.195 0.000 2.355 84 W HA -0.224 4.437 4.660 0.001 0.000 0.309 84 W C 2.301 178.779 176.519 -0.068 0.000 1.206 84 W CA 1.273 58.520 57.345 -0.163 0.000 1.284 84 W CB -0.371 28.917 29.460 -0.287 0.000 1.145 84 W HN -0.007 nan 8.180 nan 0.000 0.502 85 F N 0.616 120.480 119.950 -0.143 0.000 2.065 85 F HA -0.250 4.278 4.527 0.001 0.000 0.298 85 F C 2.370 178.079 175.800 -0.152 0.000 1.112 85 F CA 1.516 59.265 58.000 -0.419 0.000 1.212 85 F CB -1.700 36.881 39.000 -0.698 0.000 0.975 85 F HN -0.131 nan 8.300 nan 0.000 0.476 86 I N 0.510 121.221 120.570 0.236 0.000 2.194 86 I HA -0.323 3.848 4.170 0.001 0.000 0.246 86 I C 2.220 178.435 176.117 0.163 0.000 1.093 86 I CA 1.824 63.286 61.300 0.269 0.000 1.355 86 I CB -0.612 37.541 38.000 0.255 0.000 1.046 86 I HN 0.186 nan 8.210 nan 0.000 0.413 87 K N 1.332 121.793 120.400 0.101 0.000 2.505 87 K HA 0.161 4.481 4.320 0.001 0.000 0.192 87 K C 1.220 177.853 176.600 0.054 0.000 1.025 87 K CA 0.791 57.126 56.287 0.080 0.000 1.086 87 K CB 0.043 32.591 32.500 0.079 0.000 0.840 87 K HN 0.336 nan 8.250 nan 0.000 0.514 88 G N 1.074 109.883 108.800 0.015 0.000 2.143 88 G HA2 -0.309 3.651 3.960 0.001 0.000 0.248 88 G HA3 -0.309 3.651 3.960 0.001 0.000 0.248 88 G C -0.009 174.851 174.900 -0.068 0.000 0.991 88 G CA 0.384 45.508 45.100 0.039 0.000 0.689 88 G HN 0.468 nan 8.290 nan 0.000 0.522 89 S N -0.032 115.474 115.700 -0.322 0.000 2.565 89 S HA 0.563 5.033 4.470 0.001 0.000 0.276 89 S C 1.410 175.622 174.600 -0.647 0.000 1.326 89 S CA 1.040 58.995 58.200 -0.407 0.000 1.045 89 S CB 0.807 63.723 63.200 -0.473 0.000 0.918 89 S HN 1.188 nan 8.310 nan 0.000 0.505 90 T N 1.106 115.505 114.554 -0.259 0.000 3.252 90 T HA 0.283 4.633 4.350 0.001 0.000 0.286 90 T C -0.165 174.567 174.700 0.053 0.000 1.013 90 T CA -0.651 61.324 62.100 -0.209 0.000 0.914 90 T CB -0.387 68.432 68.868 -0.081 0.000 1.131 90 T HN 0.427 nan 8.240 nan 0.000 0.529 91 N N 1.291 120.114 118.700 0.205 0.000 2.501 91 N HA 0.578 5.318 4.740 0.001 0.000 0.245 91 N C 1.242 177.008 175.510 0.426 0.000 0.974 91 N CA -0.167 53.054 53.050 0.286 0.000 0.941 91 N CB 1.381 39.996 38.487 0.212 0.000 1.122 91 N HN 0.239 nan 8.380 nan 0.000 0.507 92 A N 4.555 127.556 122.820 0.301 0.000 1.986 92 A HA -0.174 4.147 4.320 0.001 0.000 0.220 92 A C 1.872 179.472 177.584 0.026 0.000 1.171 92 A CA 1.325 53.444 52.037 0.137 0.000 0.640 92 A CB -0.230 18.864 19.000 0.157 0.000 0.811 92 A HN 0.684 nan 8.150 nan 0.000 0.451 93 K N -0.548 119.900 120.400 0.080 0.000 2.211 93 K HA -0.091 4.230 4.320 0.001 0.000 0.203 93 K C 1.552 178.163 176.600 0.018 0.000 1.050 93 K CA 0.907 57.217 56.287 0.039 0.000 0.945 93 K CB -0.111 32.422 32.500 0.056 0.000 0.732 93 K HN 0.387 nan 8.250 nan 0.000 0.451 94 E N 0.978 121.224 120.200 0.077 0.000 2.285 94 E HA -0.076 4.274 4.350 0.001 0.000 0.194 94 E C 1.789 178.350 176.600 -0.064 0.000 0.997 94 E CA 0.437 56.893 56.400 0.093 0.000 0.845 94 E CB 0.065 29.936 29.700 0.286 0.000 0.782 94 E HN 0.125 nan 8.360 nan 0.000 0.491 95 L N -0.220 120.799 121.223 -0.340 0.000 2.202 95 L HA 0.096 4.437 4.340 0.001 0.000 0.205 95 L C 2.260 178.955 176.870 -0.293 0.000 1.083 95 L CA 1.162 55.653 54.840 -0.581 0.000 0.790 95 L CB -0.611 40.627 42.059 -1.369 0.000 0.942 95 L HN -0.085 nan 8.230 nan 0.000 0.452 96 S N -0.757 114.826 115.700 -0.194 0.000 2.400 96 S HA -0.191 4.280 4.470 0.001 0.000 0.232 96 S C 2.180 176.743 174.600 -0.061 0.000 1.025 96 S CA 1.546 59.688 58.200 -0.096 0.000 0.993 96 S CB -0.432 62.739 63.200 -0.049 0.000 0.808 96 S HN 0.776 nan 8.310 nan 0.000 0.478 97 S N 0.457 116.125 115.700 -0.054 0.000 2.447 97 S HA 0.045 4.516 4.470 0.001 0.000 0.233 97 S C 1.398 175.978 174.600 -0.034 0.000 1.006 97 S CA 0.499 58.682 58.200 -0.028 0.000 0.957 97 S CB -0.280 62.913 63.200 -0.011 0.000 0.773 97 S HN 0.339 nan 8.310 nan 0.000 0.507 98 K N 1.175 121.538 120.400 -0.062 0.000 2.487 98 K HA 0.258 4.578 4.320 0.001 0.000 0.192 98 K C 1.365 177.940 176.600 -0.042 0.000 1.027 98 K CA 0.525 56.774 56.287 -0.062 0.000 1.054 98 K CB -0.844 31.594 32.500 -0.103 0.000 0.824 98 K HN 0.602 nan 8.250 nan 0.000 0.510 99 G N 0.813 109.599 108.800 -0.024 0.000 2.143 99 G HA2 -0.229 3.731 3.960 0.001 0.000 0.248 99 G HA3 -0.229 3.731 3.960 0.001 0.000 0.248 99 G C -0.111 174.824 174.900 0.059 0.000 0.991 99 G CA 0.200 45.309 45.100 0.015 0.000 0.689 99 G HN 0.146 nan 8.290 nan 0.000 0.522 100 V N 1.618 121.537 119.914 0.009 0.000 2.304 100 V HA 0.423 4.544 4.120 0.001 0.000 0.278 100 V C 0.905 176.997 176.094 -0.003 0.000 1.018 100 V CA -0.899 61.434 62.300 0.056 0.000 0.814 100 V CB 1.314 33.094 31.823 -0.072 0.000 1.021 100 V HN 0.282 nan 8.190 nan 0.000 0.440 101 R N 3.952 124.471 120.500 0.031 0.000 2.356 101 R HA 0.204 4.544 4.340 0.001 0.000 0.234 101 R C 1.588 177.877 176.300 -0.018 0.000 0.929 101 R CA 0.134 56.227 56.100 -0.011 0.000 1.084 101 R CB -0.475 29.812 30.300 -0.022 0.000 1.105 101 R HN 0.873 nan 8.270 nan 0.000 0.515 102 I N -3.503 117.062 120.570 -0.008 0.000 2.454 102 I HA -0.061 4.109 4.170 0.001 0.000 0.254 102 I C 0.706 176.714 176.117 -0.181 0.000 1.156 102 I CA 1.210 62.450 61.300 -0.101 0.000 1.433 102 I CB -0.193 37.727 38.000 -0.134 0.000 1.082 102 I HN -0.032 nan 8.210 nan 0.000 0.432 103 W N 1.633 122.850 121.300 -0.138 0.000 3.316 103 W HA 0.185 4.845 4.660 0.001 0.000 0.327 103 W C 1.580 178.054 176.519 -0.075 0.000 1.232 103 W CA -0.328 56.966 57.345 -0.086 0.000 1.805 103 W CB -0.086 29.333 29.460 -0.068 0.000 1.090 103 W HN 0.077 nan 8.180 nan 0.000 0.654 104 D N 0.552 121.005 120.400 0.088 0.000 2.097 104 D HA -0.153 4.488 4.640 0.001 0.000 0.197 104 D C 2.309 178.626 176.300 0.028 0.000 0.984 104 D CA 1.887 55.919 54.000 0.054 0.000 0.826 104 D CB -0.763 40.046 40.800 0.015 0.000 0.973 104 D HN 0.071 nan 8.370 nan 0.000 0.460 105 A N 0.742 123.536 122.820 -0.042 0.000 1.940 105 A HA -0.218 4.103 4.320 0.001 0.000 0.219 105 A C 1.831 179.292 177.584 -0.206 0.000 1.176 105 A CA 1.708 53.686 52.037 -0.098 0.000 0.631 105 A CB -0.889 18.020 19.000 -0.151 0.000 0.814 105 A HN 0.282 nan 8.150 nan 0.000 0.446 106 N N -0.751 117.795 118.700 -0.257 0.000 2.494 106 N HA 0.088 4.829 4.740 0.001 0.000 0.182 106 N C 1.274 176.866 175.510 0.136 0.000 1.076 106 N CA 0.642 53.462 53.050 -0.383 0.000 0.908 106 N CB 0.017 38.418 38.487 -0.143 0.000 0.967 106 N HN 0.464 nan 8.380 nan 0.000 0.449 107 G N -0.114 108.786 108.800 0.166 0.000 3.277 107 G HA2 0.019 3.979 3.960 0.001 0.000 0.243 107 G HA3 0.019 3.979 3.960 0.001 0.000 0.243 107 G C 0.196 175.209 174.900 0.188 0.000 1.107 107 G CA -0.349 44.880 45.100 0.215 0.000 0.771 107 G HN 0.272 nan 8.290 nan 0.000 0.544 108 S N -0.202 115.607 115.700 0.181 0.000 2.585 108 S HA 0.278 4.748 4.470 0.001 0.000 0.273 108 S C 1.475 176.180 174.600 0.174 0.000 1.339 108 S CA -0.319 57.973 58.200 0.153 0.000 1.028 108 S CB 2.123 65.398 63.200 0.126 0.000 0.906 108 S HN 0.184 nan 8.310 nan 0.000 0.528 109 R N 1.357 121.932 120.500 0.125 0.000 2.112 109 R HA -0.181 4.160 4.340 0.001 0.000 0.242 109 R C 1.389 177.758 176.300 0.114 0.000 1.137 109 R CA 2.603 58.768 56.100 0.109 0.000 0.944 109 R CB -1.053 29.293 30.300 0.077 0.000 0.857 109 R HN 0.830 nan 8.270 nan 0.000 0.435 110 D N -0.825 119.643 120.400 0.114 0.000 2.097 110 D HA -0.167 4.473 4.640 0.001 0.000 0.195 110 D C 1.748 178.123 176.300 0.125 0.000 0.989 110 D CA 1.313 55.373 54.000 0.100 0.000 0.827 110 D CB -0.391 40.465 40.800 0.093 0.000 0.966 110 D HN 0.215 nan 8.370 nan 0.000 0.456 111 F N 1.417 121.398 119.950 0.052 0.000 2.102 111 F HA -0.139 4.389 4.527 0.001 0.000 0.298 111 F C 2.301 178.151 175.800 0.084 0.000 1.105 111 F CA 1.111 59.148 58.000 0.061 0.000 1.239 111 F CB -0.283 38.762 39.000 0.075 0.000 0.991 111 F HN -0.122 nan 8.300 nan 0.000 0.474 112 L N -0.219 121.133 121.223 0.214 0.000 2.042 112 L HA -0.260 4.080 4.340 0.001 0.000 0.210 112 L C 2.133 179.045 176.870 0.069 0.000 1.076 112 L CA 1.566 56.533 54.840 0.212 0.000 0.749 112 L CB -0.840 41.373 42.059 0.257 0.000 0.893 112 L HN 0.103 nan 8.230 nan 0.000 0.432 113 D N -0.444 119.977 120.400 0.036 0.000 2.117 113 D HA -0.168 4.473 4.640 0.001 0.000 0.197 113 D C 2.386 178.618 176.300 -0.113 0.000 0.987 113 D CA 1.656 55.646 54.000 -0.017 0.000 0.829 113 D CB -0.180 40.623 40.800 0.005 0.000 0.961 113 D HN 0.334 nan 8.370 nan 0.000 0.460 114 S N 0.286 115.891 115.700 -0.158 0.000 2.383 114 S HA -0.148 4.322 4.470 0.001 0.000 0.229 114 S C 2.004 176.409 174.600 -0.325 0.000 1.030 114 S CA 0.771 58.833 58.200 -0.230 0.000 1.002 114 S CB -0.637 62.397 63.200 -0.276 0.000 0.829 114 S HN 0.287 nan 8.310 nan 0.000 0.467 115 L N 0.987 121.945 121.223 -0.443 0.000 2.599 115 L HA 0.275 4.616 4.340 0.001 0.000 0.230 115 L C 1.855 178.227 176.870 -0.830 0.000 1.141 115 L CA 0.408 54.875 54.840 -0.621 0.000 0.877 115 L CB -0.611 41.053 42.059 -0.658 0.000 1.009 115 L HN 0.677 nan 8.230 nan 0.000 0.447 116 G N -0.705 107.773 108.800 -0.537 0.000 2.141 116 G HA2 -0.279 3.682 3.960 0.001 0.000 0.231 116 G HA3 -0.279 3.682 3.960 0.001 0.000 0.231 116 G C 0.059 174.810 174.900 -0.249 0.000 0.984 116 G CA -0.472 44.391 45.100 -0.394 0.000 0.660 116 G HN 0.187 nan 8.290 nan 0.000 0.525 117 F N 2.238 122.169 119.950 -0.031 0.000 2.975 117 F HA 0.390 4.917 4.527 0.001 0.000 0.311 117 F C 1.842 177.645 175.800 0.004 0.000 1.239 117 F CA -0.696 57.299 58.000 -0.008 0.000 1.282 117 F CB 0.328 39.330 39.000 0.004 0.000 1.071 117 F HN 0.234 nan 8.300 nan 0.000 0.516 118 S N -0.482 115.301 115.700 0.139 0.000 2.474 118 S HA -0.064 4.407 4.470 0.001 0.000 0.235 118 S C 2.013 176.661 174.600 0.081 0.000 0.997 118 S CA 0.823 59.074 58.200 0.086 0.000 0.949 118 S CB -0.117 63.108 63.200 0.042 0.000 0.766 118 S HN 0.310 nan 8.310 nan 0.000 0.517 119 A N 1.122 123.997 122.820 0.091 0.000 2.132 119 A HA 0.309 4.630 4.320 0.001 0.000 0.213 119 A C 1.274 178.890 177.584 0.054 0.000 1.154 119 A CA -0.315 51.759 52.037 0.061 0.000 0.753 119 A CB -0.204 18.826 19.000 0.050 0.000 0.826 119 A HN 0.443 nan 8.150 nan 0.000 0.469 120 R N 0.861 121.406 120.500 0.076 0.000 2.590 120 R HA 0.115 4.456 4.340 0.001 0.000 0.274 120 R C 0.178 176.512 176.300 0.057 0.000 1.061 120 R CA -0.096 56.035 56.100 0.052 0.000 1.081 120 R CB 0.336 30.665 30.300 0.048 0.000 0.984 120 R HN 0.550 nan 8.270 nan 0.000 0.448 121 Q N 2.033 121.858 119.800 0.041 0.000 2.364 121 Q HA -0.057 4.283 4.340 0.001 0.000 0.267 121 Q C -0.544 175.496 176.000 0.067 0.000 0.999 121 Q CA 0.180 56.010 55.803 0.045 0.000 0.886 121 Q CB 0.740 29.496 28.738 0.031 0.000 1.243 121 Q HN 0.447 nan 8.270 nan 0.000 0.415 122 E N 1.514 121.755 120.200 0.069 0.000 2.465 122 E HA 0.056 4.407 4.350 0.001 0.000 0.260 122 E C 0.489 177.142 176.600 0.088 0.000 0.980 122 E CA 1.238 57.688 56.400 0.084 0.000 0.927 122 E CB 0.033 29.776 29.700 0.072 0.000 0.934 122 E HN 0.855 nan 8.360 nan 0.000 0.459 123 G N 4.120 112.987 108.800 0.111 0.000 2.213 123 G HA2 -0.238 3.722 3.960 0.001 0.000 0.226 123 G HA3 -0.238 3.722 3.960 0.001 0.000 0.226 123 G C -0.032 174.952 174.900 0.140 0.000 0.992 123 G CA 0.029 45.204 45.100 0.124 0.000 0.632 123 G HN 0.663 nan 8.290 nan 0.000 0.511 124 D N 1.247 121.718 120.400 0.117 0.000 2.374 124 D HA 0.404 5.044 4.640 0.001 0.000 0.240 124 D C 1.770 178.120 176.300 0.084 0.000 1.229 124 D CA -0.309 53.752 54.000 0.101 0.000 0.895 124 D CB 0.202 41.045 40.800 0.073 0.000 1.046 124 D HN 0.279 nan 8.370 nan 0.000 0.498 125 L N 2.940 124.211 121.223 0.080 0.000 2.552 125 L HA 0.173 4.513 4.340 0.001 0.000 0.227 125 L C 1.584 178.381 176.870 -0.121 0.000 1.146 125 L CA 0.358 55.236 54.840 0.063 0.000 0.858 125 L CB -0.665 41.446 42.059 0.086 0.000 0.969 125 L HN 0.620 nan 8.230 nan 0.000 0.451 126 G N 0.864 109.499 108.800 -0.276 0.000 2.681 126 G HA2 -0.209 3.751 3.960 0.001 0.000 0.220 126 G HA3 -0.209 3.751 3.960 0.001 0.000 0.220 126 G C -2.542 171.698 174.900 -1.100 0.000 1.353 126 G CA -0.473 44.160 45.100 -0.780 0.000 0.872 126 G HN 0.041 nan 8.290 nan 0.000 0.557 127 P HA 0.351 nan 4.420 nan 0.000 0.220 127 P C 0.969 177.997 177.300 -0.454 0.000 1.806 127 P CA 0.402 62.839 63.100 -1.105 0.000 0.976 127 P CB -0.182 30.855 31.700 -1.104 0.000 1.952 128 V N -1.263 118.413 119.914 -0.396 0.000 3.781 128 V HA 0.117 4.237 4.120 0.001 0.000 0.271 128 V C 1.563 177.449 176.094 -0.346 0.000 0.951 128 V CA -0.150 61.941 62.300 -0.349 0.000 0.896 128 V CB -1.005 30.648 31.823 -0.284 0.000 1.224 128 V HN 0.073 nan 8.190 nan 0.000 0.403 129 Y N 1.297 121.356 120.300 -0.402 0.000 2.030 129 Y HA -0.161 4.389 4.550 0.001 0.000 0.272 129 Y C 2.809 178.270 175.900 -0.733 0.000 1.185 129 Y CA 2.687 60.339 58.100 -0.748 0.000 1.120 129 Y CB -1.414 36.136 38.460 -1.516 0.000 0.955 129 Y HN 0.771 nan 8.280 nan 0.000 0.495 130 G N -0.799 107.710 108.800 -0.485 0.000 2.469 130 G HA2 -0.340 3.620 3.960 0.001 0.000 0.219 130 G HA3 -0.340 3.620 3.960 0.001 0.000 0.219 130 G C 1.573 176.457 174.900 -0.026 0.000 1.150 130 G CA 1.159 46.084 45.100 -0.291 0.000 0.763 130 G HN 0.440 nan 8.290 nan 0.000 0.561 131 F N 1.135 120.994 119.950 -0.152 0.000 2.163 131 F HA -0.016 4.512 4.527 0.001 0.000 0.297 131 F C 2.932 178.746 175.800 0.024 0.000 1.094 131 F CA 1.657 59.637 58.000 -0.033 0.000 1.290 131 F CB -0.004 38.904 39.000 -0.153 0.000 1.017 131 F HN 0.075 nan 8.300 nan 0.000 0.483 132 Q N -0.608 119.242 119.800 0.083 0.000 2.124 132 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 132 Q C 2.076 178.267 176.000 0.318 0.000 0.977 132 Q CA 1.484 57.371 55.803 0.141 0.000 0.850 132 Q CB -0.968 27.904 28.738 0.223 0.000 0.901 132 Q HN 0.522 nan 8.270 nan 0.000 0.429 133 W N 1.087 122.405 121.300 0.031 0.000 2.418 133 W HA -0.039 4.622 4.660 0.001 0.000 0.292 133 W C 1.915 178.394 176.519 -0.066 0.000 1.213 133 W CA 0.579 57.945 57.345 0.036 0.000 1.283 133 W CB -0.070 29.419 29.460 0.048 0.000 1.119 133 W HN 0.130 nan 8.180 nan 0.000 0.542 134 R N -1.506 119.020 120.500 0.043 0.000 2.282 134 R HA 0.099 4.439 4.340 0.001 0.000 0.195 134 R C 0.334 176.240 176.300 -0.657 0.000 0.909 134 R CA 0.696 56.607 56.100 -0.315 0.000 1.039 134 R CB -0.480 29.562 30.300 -0.429 0.000 1.015 134 R HN 0.279 nan 8.270 nan 0.000 0.513 135 H N -1.159 117.764 119.070 -0.246 0.000 2.885 135 H HA 0.141 4.698 4.556 0.001 0.000 0.237 135 H C -0.698 174.338 175.328 -0.488 0.000 1.229 135 H CA -0.911 54.855 56.048 -0.471 0.000 0.947 135 H CB -0.236 28.993 29.762 -0.888 0.000 2.223 135 H HN -0.070 nan 8.280 nan 0.000 0.628 136 F N 2.404 122.222 119.950 -0.220 0.000 2.593 136 F HA 0.243 4.770 4.527 0.001 0.000 0.393 136 F C 1.480 177.243 175.800 -0.062 0.000 1.037 136 F CA 2.098 60.031 58.000 -0.111 0.000 1.195 136 F CB 0.295 39.285 39.000 -0.016 0.000 1.034 136 F HN 0.553 nan 8.300 nan 0.000 0.552 137 G N 3.349 112.019 108.800 -0.216 0.000 2.232 137 G HA2 -0.134 3.827 3.960 0.001 0.000 0.226 137 G HA3 -0.134 3.827 3.960 0.001 0.000 0.226 137 G C 0.385 175.302 174.900 0.029 0.000 0.996 137 G CA -0.096 44.998 45.100 -0.010 0.000 0.626 137 G HN 1.291 nan 8.290 nan 0.000 0.509 138 A N 0.484 123.311 122.820 0.011 0.000 2.492 138 A HA 0.478 4.799 4.320 0.001 0.000 0.236 138 A C 0.644 178.347 177.584 0.198 0.000 1.078 138 A CA 0.948 53.046 52.037 0.101 0.000 0.773 138 A CB 0.211 19.240 19.000 0.049 0.000 1.023 138 A HN 0.831 nan 8.150 nan 0.000 0.504 139 E N 1.139 121.443 120.200 0.173 0.000 2.180 139 E HA 0.166 4.517 4.350 0.001 0.000 0.283 139 E C -1.280 175.418 176.600 0.163 0.000 1.061 139 E CA -0.259 56.226 56.400 0.141 0.000 0.861 139 E CB 0.274 30.033 29.700 0.098 0.000 1.056 139 E HN 0.551 nan 8.360 nan 0.000 0.407 140 Y N 5.174 125.409 120.300 -0.107 0.000 2.359 140 Y HA 0.066 4.616 4.550 0.001 0.000 0.330 140 Y C 0.481 176.316 175.900 -0.109 0.000 1.143 140 Y CA 0.704 58.611 58.100 -0.321 0.000 1.318 140 Y CB 0.952 39.019 38.460 -0.657 0.000 1.234 140 Y HN 0.570 nan 8.280 nan 0.000 0.522 141 K N 2.435 122.540 120.400 -0.492 0.000 2.401 141 K HA 0.208 4.528 4.320 0.001 0.000 0.230 141 K C -0.734 175.530 176.600 -0.560 0.000 1.183 141 K CA 0.508 56.584 56.287 -0.352 0.000 0.798 141 K CB 0.339 32.719 32.500 -0.200 0.000 1.455 141 K HN 0.768 nan 8.250 nan 0.000 0.430 142 D N -1.309 118.687 120.400 -0.674 0.000 2.752 142 D HA 0.075 4.716 4.640 0.001 0.000 0.313 142 D C 0.621 176.661 176.300 -0.433 0.000 1.225 142 D CA -0.727 52.957 54.000 -0.526 0.000 0.976 142 D CB 0.548 41.218 40.800 -0.215 0.000 1.443 142 D HN 0.081 nan 8.370 nan 0.000 0.515 143 M N -1.291 118.246 119.600 -0.105 0.000 2.476 143 M HA 0.109 4.590 4.480 0.001 0.000 0.262 143 M C -0.209 176.079 176.300 -0.019 0.000 1.079 143 M CA 1.258 56.579 55.300 0.035 0.000 1.104 143 M CB -0.190 32.471 32.600 0.100 0.000 1.409 143 M HN 0.155 nan 8.290 nan 0.000 0.467 144 D N 1.270 121.612 120.400 -0.095 0.000 2.350 144 D HA 0.158 4.799 4.640 0.001 0.000 0.213 144 D C 0.127 176.299 176.300 -0.213 0.000 1.031 144 D CA 0.228 54.161 54.000 -0.111 0.000 0.861 144 D CB 0.285 41.034 40.800 -0.084 0.000 0.926 144 D HN 0.319 nan 8.370 nan 0.000 0.520 145 S N 0.835 116.315 115.700 -0.367 0.000 2.579 145 S HA 0.035 4.505 4.470 0.001 0.000 0.275 145 S C 0.099 174.244 174.600 -0.758 0.000 1.345 145 S CA -0.404 57.438 58.200 -0.597 0.000 1.031 145 S CB 1.268 63.986 63.200 -0.804 0.000 0.892 145 S HN 0.047 nan 8.310 nan 0.000 0.529 146 D N 0.720 120.778 120.400 -0.570 0.000 2.339 146 D HA 0.193 4.834 4.640 0.001 0.000 0.241 146 D C -0.658 175.359 176.300 -0.471 0.000 1.183 146 D CA -0.216 53.534 54.000 -0.417 0.000 0.859 146 D CB 0.204 40.883 40.800 -0.202 0.000 1.067 146 D HN 0.480 nan 8.370 nan 0.000 0.484 147 Y N 1.062 121.265 120.300 -0.162 0.000 2.524 147 Y HA 0.196 4.747 4.550 0.001 0.000 0.266 147 Y C 1.106 176.922 175.900 -0.140 0.000 1.180 147 Y CA -0.519 57.414 58.100 -0.278 0.000 1.244 147 Y CB -0.172 37.872 38.460 -0.694 0.000 1.125 147 Y HN 0.169 nan 8.280 nan 0.000 0.524 148 S N 1.039 116.783 115.700 0.074 0.000 2.673 148 S HA 0.214 4.684 4.470 0.001 0.000 0.308 148 S C 1.441 176.123 174.600 0.137 0.000 1.246 148 S CA 1.049 59.333 58.200 0.140 0.000 1.077 148 S CB -0.227 63.015 63.200 0.070 0.000 0.814 148 S HN 0.887 nan 8.310 nan 0.000 0.503 149 G N 2.963 111.868 108.800 0.175 0.000 2.168 149 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 149 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 149 G C -0.106 174.874 174.900 0.134 0.000 0.977 149 G CA 0.140 45.315 45.100 0.126 0.000 0.659 149 G HN 0.684 nan 8.290 nan 0.000 0.533 150 Q N -0.154 119.762 119.800 0.193 0.000 2.235 150 Q HA 0.531 4.872 4.340 0.001 0.000 0.250 150 Q C 0.906 177.018 176.000 0.188 0.000 0.909 150 Q CA -0.033 55.871 55.803 0.170 0.000 0.910 150 Q CB 1.644 30.481 28.738 0.165 0.000 1.223 150 Q HN 1.503 nan 8.270 nan 0.000 0.432 151 G N 0.221 109.088 108.800 0.111 0.000 2.750 151 G HA2 -0.236 3.725 3.960 0.001 0.000 0.228 151 G HA3 -0.236 3.725 3.960 0.001 0.000 0.228 151 G C -0.690 174.255 174.900 0.075 0.000 1.367 151 G CA -0.656 44.493 45.100 0.081 0.000 0.871 151 G HN 0.502 nan 8.290 nan 0.000 0.560 152 V N 0.919 120.883 119.914 0.083 0.000 2.383 152 V HA 0.419 4.540 4.120 0.001 0.000 0.275 152 V C 0.220 176.311 176.094 -0.004 0.000 1.036 152 V CA 0.007 62.337 62.300 0.049 0.000 0.889 152 V CB 1.642 33.500 31.823 0.058 0.000 0.985 152 V HN 0.768 nan 8.190 nan 0.000 0.459 153 D N 4.053 124.428 120.400 -0.041 0.000 2.453 153 D HA 0.148 4.788 4.640 0.001 0.000 0.223 153 D C 1.111 177.383 176.300 -0.045 0.000 1.183 153 D CA 0.133 54.085 54.000 -0.080 0.000 0.933 153 D CB 1.012 41.758 40.800 -0.089 0.000 1.038 153 D HN 0.609 nan 8.370 nan 0.000 0.513 154 Q N 1.848 121.631 119.800 -0.028 0.000 2.172 154 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 154 Q C 1.677 177.632 176.000 -0.077 0.000 0.964 154 Q CA 0.604 56.381 55.803 -0.044 0.000 0.855 154 Q CB 0.265 28.983 28.738 -0.034 0.000 0.918 154 Q HN 0.418 nan 8.270 nan 0.000 0.444 155 L N 0.907 122.081 121.223 -0.081 0.000 2.027 155 L HA -0.208 4.132 4.340 0.001 0.000 0.206 155 L C 2.311 179.129 176.870 -0.088 0.000 1.074 155 L CA 1.909 56.680 54.840 -0.115 0.000 0.745 155 L CB -0.501 41.529 42.059 -0.050 0.000 0.898 155 L HN 0.096 nan 8.230 nan 0.000 0.433 156 Q N 0.019 119.788 119.800 -0.052 0.000 2.119 156 Q HA -0.242 4.098 4.340 0.001 0.000 0.201 156 Q C 2.330 178.297 176.000 -0.055 0.000 0.972 156 Q CA 1.967 57.744 55.803 -0.044 0.000 0.847 156 Q CB -0.269 28.453 28.738 -0.027 0.000 0.903 156 Q HN 0.542 nan 8.270 nan 0.000 0.433 157 K N -0.990 119.377 120.400 -0.054 0.000 2.097 157 K HA -0.096 4.224 4.320 0.001 0.000 0.206 157 K C 1.839 178.401 176.600 -0.062 0.000 1.049 157 K CA 1.187 57.444 56.287 -0.049 0.000 0.933 157 K CB -0.059 32.417 32.500 -0.040 0.000 0.717 157 K HN 0.107 nan 8.250 nan 0.000 0.442 158 V N 1.545 121.406 119.914 -0.089 0.000 2.255 158 V HA -0.293 3.828 4.120 0.001 0.000 0.247 158 V C 2.241 178.244 176.094 -0.151 0.000 1.051 158 V CA 1.974 64.200 62.300 -0.123 0.000 1.018 158 V CB -0.299 31.404 31.823 -0.200 0.000 0.641 158 V HN 0.335 nan 8.190 nan 0.000 0.445 159 I N -0.067 120.411 120.570 -0.154 0.000 2.163 159 I HA -0.256 3.914 4.170 0.001 0.000 0.243 159 I C 2.284 178.353 176.117 -0.081 0.000 1.085 159 I CA 1.776 63.000 61.300 -0.127 0.000 1.347 159 I CB -0.502 37.444 38.000 -0.090 0.000 1.044 159 I HN 0.336 nan 8.210 nan 0.000 0.408 160 D N 0.270 120.633 120.400 -0.062 0.000 2.117 160 D HA -0.150 4.491 4.640 0.001 0.000 0.197 160 D C 2.235 178.509 176.300 -0.043 0.000 0.987 160 D CA 1.663 55.637 54.000 -0.044 0.000 0.829 160 D CB -0.458 40.321 40.800 -0.035 0.000 0.961 160 D HN 0.288 nan 8.370 nan 0.000 0.460 161 T N 1.013 115.540 114.554 -0.045 0.000 2.746 161 T HA -0.070 4.281 4.350 0.001 0.000 0.267 161 T C 2.233 176.910 174.700 -0.038 0.000 1.039 161 T CA 0.504 62.583 62.100 -0.035 0.000 1.142 161 T CB -0.192 68.662 68.868 -0.024 0.000 0.866 161 T HN 0.155 nan 8.240 nan 0.000 0.444 162 I N 0.645 121.183 120.570 -0.054 0.000 2.264 162 I HA -0.194 3.976 4.170 0.001 0.000 0.248 162 I C 2.548 178.637 176.117 -0.046 0.000 1.111 162 I CA 1.379 62.648 61.300 -0.052 0.000 1.382 162 I CB -0.233 37.719 38.000 -0.080 0.000 1.060 162 I HN 0.192 nan 8.210 nan 0.000 0.418 163 K N -0.032 120.341 120.400 -0.047 0.000 2.031 163 K HA -0.123 4.198 4.320 0.001 0.000 0.205 163 K C 2.146 178.725 176.600 -0.035 0.000 1.049 163 K CA 2.015 58.278 56.287 -0.040 0.000 0.939 163 K CB -0.223 32.254 32.500 -0.039 0.000 0.717 163 K HN 0.463 nan 8.250 nan 0.000 0.438 164 T N -2.165 112.370 114.554 -0.033 0.000 3.044 164 T HA 0.012 4.362 4.350 0.001 0.000 0.255 164 T C 0.710 175.393 174.700 -0.027 0.000 1.073 164 T CA 0.403 62.487 62.100 -0.028 0.000 1.125 164 T CB 0.140 68.993 68.868 -0.024 0.000 0.908 164 T HN -0.044 nan 8.240 nan 0.000 0.480 165 N N 1.533 120.215 118.700 -0.030 0.000 2.732 165 N HA 0.299 5.039 4.740 0.001 0.000 0.235 165 N C -2.430 173.058 175.510 -0.037 0.000 1.466 165 N CA -1.790 51.242 53.050 -0.030 0.000 0.751 165 N CB 1.441 39.914 38.487 -0.023 0.000 1.317 165 N HN -0.029 nan 8.380 nan 0.000 0.525 166 P HA -0.061 nan 4.420 nan 0.000 0.221 166 P C 0.141 177.383 177.300 -0.097 0.000 1.145 166 P CA 0.976 64.037 63.100 -0.065 0.000 0.795 166 P CB 0.488 32.145 31.700 -0.071 0.000 0.775 167 D N -0.316 120.032 120.400 -0.087 0.000 2.371 167 D HA -0.056 4.584 4.640 0.001 0.000 0.221 167 D C 0.779 177.042 176.300 -0.062 0.000 0.986 167 D CA 0.556 54.496 54.000 -0.101 0.000 0.899 167 D CB -0.497 40.262 40.800 -0.068 0.000 0.902 167 D HN 0.290 nan 8.370 nan 0.000 0.530 168 D N 0.910 121.290 120.400 -0.035 0.000 2.488 168 D HA -0.047 4.594 4.640 0.001 0.000 0.238 168 D C 0.572 176.887 176.300 0.024 0.000 1.138 168 D CA 0.164 54.162 54.000 -0.004 0.000 0.873 168 D CB 0.781 41.581 40.800 0.001 0.000 1.183 168 D HN 0.015 nan 8.370 nan 0.000 0.458 169 R N 2.559 123.082 120.500 0.038 0.000 2.507 169 R HA 0.126 4.466 4.340 0.001 0.000 0.298 169 R C 0.384 176.721 176.300 0.060 0.000 0.999 169 R CA -0.079 56.061 56.100 0.067 0.000 1.082 169 R CB 0.553 30.890 30.300 0.062 0.000 1.246 169 R HN 0.176 nan 8.270 nan 0.000 0.553 170 R N 0.246 120.776 120.500 0.050 0.000 2.659 170 R HA 0.280 4.621 4.340 0.001 0.000 0.418 170 R C -0.321 176.010 176.300 0.052 0.000 1.076 170 R CA -0.054 56.069 56.100 0.038 0.000 1.093 170 R CB 0.573 30.884 30.300 0.018 0.000 1.400 170 R HN 0.042 nan 8.270 nan 0.000 0.583 171 I N 1.972 122.596 120.570 0.089 0.000 2.278 171 I HA 0.188 4.359 4.170 0.001 0.000 0.300 171 I C -0.225 175.998 176.117 0.178 0.000 1.174 171 I CA 0.423 61.798 61.300 0.126 0.000 1.347 171 I CB -0.149 37.956 38.000 0.175 0.000 1.473 171 I HN 0.043 nan 8.210 nan 0.000 0.595 172 I N 5.445 126.081 120.570 0.110 0.000 2.608 172 I HA 0.467 4.638 4.170 0.001 0.000 0.295 172 I C -0.458 175.699 176.117 0.067 0.000 1.049 172 I CA -0.726 60.632 61.300 0.096 0.000 1.063 172 I CB 2.577 40.601 38.000 0.041 0.000 1.248 172 I HN 0.462 nan 8.210 nan 0.000 0.424 173 M N 6.303 125.950 119.600 0.077 0.000 2.197 173 M HA 0.481 4.962 4.480 0.001 0.000 0.301 173 M C -1.727 174.624 176.300 0.085 0.000 0.987 173 M CA -0.222 55.084 55.300 0.009 0.000 0.921 173 M CB 1.562 34.088 32.600 -0.123 0.000 1.569 173 M HN 0.719 nan 8.290 nan 0.000 0.431 174 C N 4.153 123.525 119.300 0.121 0.000 2.369 174 C HA 0.840 5.301 4.460 0.001 0.000 0.322 174 C C 1.013 176.265 174.990 0.437 0.000 1.258 174 C CA -0.068 59.094 59.018 0.240 0.000 1.487 174 C CB 0.663 28.476 27.740 0.120 0.000 2.165 174 C HN 1.021 nan 8.230 nan 0.000 0.483 175 A N 4.942 128.086 122.820 0.540 0.000 2.220 175 A HA 0.201 4.522 4.320 0.001 0.000 0.211 175 A C 0.774 178.594 177.584 0.394 0.000 1.176 175 A CA -0.193 52.151 52.037 0.511 0.000 0.834 175 A CB -0.074 19.253 19.000 0.544 0.000 0.868 175 A HN 0.903 nan 8.150 nan 0.000 0.488 176 W N 2.248 123.709 121.300 0.269 0.000 2.546 176 W HA 0.274 4.934 4.660 0.000 0.000 0.323 176 W C -0.808 175.856 176.519 0.241 0.000 1.272 176 W CA -0.258 57.204 57.345 0.195 0.000 1.404 176 W CB 0.330 29.891 29.460 0.168 0.000 1.411 176 W HN 0.223 nan 8.180 nan 0.000 0.480 177 N N 7.864 126.445 118.700 -0.198 0.000 2.696 177 N HA 0.216 4.957 4.740 0.001 0.000 0.246 177 N C -1.935 173.382 175.510 -0.321 0.000 1.057 177 N CA -1.984 50.980 53.050 -0.143 0.000 0.867 177 N CB 1.450 39.741 38.487 -0.326 0.000 1.141 177 N HN 0.078 nan 8.380 nan 0.000 0.517 178 P HA -0.186 nan 4.420 nan 0.000 0.217 178 P C 1.219 178.437 177.300 -0.136 0.000 1.151 178 P CA 1.284 64.276 63.100 -0.180 0.000 0.849 178 P CB 0.462 32.187 31.700 0.042 0.000 0.787 179 K N -0.520 119.822 120.400 -0.097 0.000 2.148 179 K HA -0.151 4.170 4.320 0.001 0.000 0.204 179 K C 1.036 177.562 176.600 -0.123 0.000 1.050 179 K CA 1.522 57.760 56.287 -0.081 0.000 0.942 179 K CB -0.261 32.209 32.500 -0.050 0.000 0.724 179 K HN 0.006 nan 8.250 nan 0.000 0.446 180 D N 0.342 120.627 120.400 -0.191 0.000 2.354 180 D HA -0.033 4.608 4.640 0.001 0.000 0.209 180 D C 1.613 177.774 176.300 -0.231 0.000 1.015 180 D CA 0.081 53.952 54.000 -0.215 0.000 0.867 180 D CB 0.179 40.821 40.800 -0.262 0.000 0.933 180 D HN 0.047 nan 8.370 nan 0.000 0.520 181 L N 1.331 122.395 121.223 -0.265 0.000 2.010 181 L HA -0.186 4.155 4.340 0.001 0.000 0.219 181 L C -0.676 176.114 176.870 -0.132 0.000 1.077 181 L CA 2.191 56.868 54.840 -0.271 0.000 0.773 181 L CB -1.613 40.246 42.059 -0.333 0.000 0.892 181 L HN 0.083 nan 8.230 nan 0.000 0.436 182 P HA -0.127 nan 4.420 nan 0.000 0.222 182 P C 1.793 179.165 177.300 0.120 0.000 1.147 182 P CA 1.152 64.260 63.100 0.013 0.000 0.790 182 P CB 0.023 31.730 31.700 0.012 0.000 0.780 183 L N -2.881 118.350 121.223 0.013 0.000 2.509 183 L HA 0.121 4.462 4.340 0.001 0.000 0.222 183 L C 1.194 177.965 176.870 -0.165 0.000 1.123 183 L CA 0.120 54.923 54.840 -0.061 0.000 0.856 183 L CB -0.460 41.465 42.059 -0.224 0.000 0.985 183 L HN 0.048 nan 8.230 nan 0.000 0.456 184 M N -0.652 118.889 119.600 -0.099 0.000 2.250 184 M HA 0.205 4.686 4.480 0.001 0.000 0.344 184 M C 1.448 177.819 176.300 0.119 0.000 1.150 184 M CA -0.134 55.110 55.300 -0.093 0.000 1.147 184 M CB 1.475 34.000 32.600 -0.125 0.000 1.498 184 M HN -0.002 nan 8.290 nan 0.000 0.461 185 A N 3.971 126.901 122.820 0.184 0.000 1.933 185 A HA 0.095 4.416 4.320 0.001 0.000 0.218 185 A C 0.723 178.556 177.584 0.415 0.000 1.175 185 A CA 1.296 53.570 52.037 0.395 0.000 0.628 185 A CB -0.096 19.161 19.000 0.429 0.000 0.814 185 A HN 0.727 nan 8.150 nan 0.000 0.444 186 L N -0.865 120.535 121.223 0.294 0.000 2.434 186 L HA 0.394 4.735 4.340 0.001 0.000 0.260 186 L C -2.782 174.176 176.870 0.146 0.000 0.983 186 L CA -2.249 52.730 54.840 0.232 0.000 0.820 186 L CB 2.524 44.706 42.059 0.206 0.000 1.361 186 L HN -0.062 nan 8.230 nan 0.000 0.410 187 P HA 0.248 nan 4.420 nan 0.000 0.280 187 P C -2.648 174.759 177.300 0.179 0.000 1.244 187 P CA -1.493 61.656 63.100 0.081 0.000 0.784 187 P CB -0.024 31.774 31.700 0.163 0.000 0.913 188 P HA 0.069 nan 4.420 nan 0.000 0.268 188 P C 0.311 177.843 177.300 0.388 0.000 1.204 188 P CA -0.053 63.167 63.100 0.200 0.000 0.768 188 P CB 0.571 32.282 31.700 0.019 0.000 0.842 189 C N 0.894 120.358 119.300 0.273 0.000 2.504 189 C HA 0.026 4.487 4.460 0.001 0.000 0.279 189 C C 1.185 176.151 174.990 -0.041 0.000 1.358 189 C CA 0.277 59.316 59.018 0.035 0.000 1.747 189 C CB -1.222 26.422 27.740 -0.159 0.000 2.037 189 C HN 0.561 nan 8.230 nan 0.000 0.503 190 H N 0.749 120.142 119.070 0.538 0.000 2.914 190 H HA 0.361 4.917 4.556 0.001 0.000 0.264 190 H C 1.024 176.656 175.328 0.507 0.000 1.433 190 H CA 0.260 56.567 56.048 0.433 0.000 1.342 190 H CB 0.181 30.180 29.762 0.394 0.000 1.582 190 H HN 0.355 nan 8.280 nan 0.000 0.525 191 A N 3.680 126.781 122.820 0.468 0.000 1.898 191 A HA 0.044 4.365 4.320 0.001 0.000 0.216 191 A C 0.836 178.679 177.584 0.432 0.000 1.181 191 A CA 1.216 53.532 52.037 0.466 0.000 0.620 191 A CB 0.033 19.186 19.000 0.255 0.000 0.819 191 A HN 0.555 nan 8.150 nan 0.000 0.442 192 L N -4.698 116.732 121.223 0.345 0.000 2.671 192 L HA 0.704 5.044 4.340 0.001 0.000 0.259 192 L C -0.753 176.223 176.870 0.176 0.000 1.021 192 L CA -1.186 53.810 54.840 0.260 0.000 0.871 192 L CB 1.271 43.431 42.059 0.169 0.000 1.472 192 L HN 0.496 nan 8.230 nan 0.000 0.410 193 C N -0.228 119.141 119.300 0.115 0.000 2.994 193 C HA 0.910 5.370 4.460 0.001 0.000 0.305 193 C C -0.781 174.170 174.990 -0.065 0.000 1.251 193 C CA -0.336 58.675 59.018 -0.012 0.000 1.478 193 C CB 1.503 29.222 27.740 -0.034 0.000 1.922 193 C HN 1.213 nan 8.230 nan 0.000 0.472 194 Q N 0.968 120.654 119.800 -0.191 0.000 2.372 194 Q HA 0.750 5.091 4.340 0.001 0.000 0.273 194 Q C -1.853 173.962 176.000 -0.308 0.000 1.078 194 Q CA -0.382 55.355 55.803 -0.111 0.000 0.806 194 Q CB 1.738 30.460 28.738 -0.025 0.000 1.332 194 Q HN 0.756 nan 8.270 nan 0.000 0.435 195 F N 1.747 121.758 119.950 0.102 0.000 2.541 195 F HA 0.625 5.152 4.527 0.000 0.000 0.331 195 F C -0.797 175.119 175.800 0.193 0.000 1.057 195 F CA -0.623 57.456 58.000 0.132 0.000 0.975 195 F CB 1.559 40.609 39.000 0.083 0.000 1.246 195 F HN 0.538 nan 8.300 nan 0.000 0.484 196 Y N 0.273 120.702 120.300 0.215 0.000 2.521 196 Y HA 0.653 5.203 4.550 0.001 0.000 0.332 196 Y C -2.090 173.872 175.900 0.104 0.000 1.121 196 Y CA -1.021 57.147 58.100 0.113 0.000 1.037 196 Y CB 1.519 40.017 38.460 0.064 0.000 1.330 196 Y HN 0.347 nan 8.280 nan 0.000 0.452 197 V N 6.502 126.182 119.914 -0.390 0.000 2.531 197 V HA 0.799 4.919 4.120 0.001 0.000 0.301 197 V C -1.157 174.644 176.094 -0.487 0.000 1.034 197 V CA -0.791 61.347 62.300 -0.270 0.000 0.865 197 V CB 1.381 33.121 31.823 -0.138 0.000 0.995 197 V HN 0.653 nan 8.190 nan 0.000 0.424 198 V N 4.231 124.021 119.914 -0.207 0.000 3.012 198 V HA 0.567 4.687 4.120 0.001 0.000 0.307 198 V C 0.261 176.350 176.094 -0.008 0.000 1.166 198 V CA -0.294 61.939 62.300 -0.111 0.000 0.974 198 V CB 2.108 33.920 31.823 -0.018 0.000 1.040 198 V HN 1.069 nan 8.190 nan 0.000 0.428 199 N N 3.665 122.360 118.700 -0.009 0.000 2.708 199 N HA -0.163 4.577 4.740 0.001 0.000 0.249 199 N C 0.824 176.338 175.510 0.007 0.000 1.097 199 N CA 1.938 54.994 53.050 0.009 0.000 0.710 199 N CB -1.149 37.358 38.487 0.032 0.000 1.032 199 N HN 2.295 nan 8.380 nan 0.000 0.551 200 G N -1.348 107.448 108.800 -0.007 0.000 2.168 200 G HA2 -0.315 3.645 3.960 0.001 0.000 0.257 200 G HA3 -0.315 3.645 3.960 0.001 0.000 0.257 200 G C -0.285 174.617 174.900 0.004 0.000 0.997 200 G CA 0.774 45.870 45.100 -0.007 0.000 0.708 200 G HN 0.673 nan 8.290 nan 0.000 0.520 201 E N -0.955 119.257 120.200 0.020 0.000 2.222 201 E HA 0.581 4.932 4.350 0.001 0.000 0.267 201 E C -0.845 175.799 176.600 0.073 0.000 0.884 201 E CA -1.098 55.327 56.400 0.041 0.000 0.764 201 E CB 2.103 31.839 29.700 0.060 0.000 1.169 201 E HN 0.104 nan 8.360 nan 0.000 0.413 202 L N 2.125 123.398 121.223 0.084 0.000 2.275 202 L HA 0.407 4.748 4.340 0.001 0.000 0.288 202 L C -0.820 176.176 176.870 0.209 0.000 1.046 202 L CA 0.128 55.059 54.840 0.151 0.000 0.805 202 L CB 1.311 43.449 42.059 0.131 0.000 1.193 202 L HN 0.378 nan 8.230 nan 0.000 0.426 203 S N 3.207 119.078 115.700 0.285 0.000 2.648 203 S HA 0.699 5.169 4.470 0.001 0.000 0.305 203 S C -1.281 173.458 174.600 0.232 0.000 1.094 203 S CA -0.586 57.761 58.200 0.244 0.000 0.983 203 S CB 1.705 65.021 63.200 0.193 0.000 1.101 203 S HN 0.816 nan 8.310 nan 0.000 0.514 204 C N 1.817 121.197 119.300 0.134 0.000 2.609 204 C HA 0.694 5.155 4.460 0.001 0.000 0.313 204 C C -0.990 173.988 174.990 -0.020 0.000 1.175 204 C CA -0.321 58.635 59.018 -0.104 0.000 1.434 204 C CB 0.929 28.647 27.740 -0.036 0.000 2.005 204 C HN 0.965 nan 8.230 nan 0.000 0.471 205 Q N 3.655 123.366 119.800 -0.148 0.000 2.333 205 Q HA 0.706 5.047 4.340 0.001 0.000 0.267 205 Q C -1.616 174.334 176.000 -0.085 0.000 1.012 205 Q CA -0.660 55.059 55.803 -0.140 0.000 0.824 205 Q CB 1.762 30.416 28.738 -0.139 0.000 1.290 205 Q HN 0.784 nan 8.270 nan 0.000 0.449 206 L N 4.532 125.725 121.223 -0.050 0.000 2.313 206 L HA 0.400 4.740 4.340 0.001 0.000 0.283 206 L C -1.886 174.985 176.870 0.002 0.000 1.013 206 L CA -0.461 54.371 54.840 -0.013 0.000 0.816 206 L CB 1.186 43.283 42.059 0.063 0.000 1.236 206 L HN 0.698 nan 8.230 nan 0.000 0.419 207 Y N 4.540 124.820 120.300 -0.034 0.000 2.454 207 Y HA 0.395 4.946 4.550 0.001 0.000 0.345 207 Y C -0.134 175.789 175.900 0.038 0.000 0.970 207 Y CA 0.031 58.110 58.100 -0.034 0.000 1.204 207 Y CB 0.604 39.035 38.460 -0.048 0.000 1.122 207 Y HN 0.735 nan 8.280 nan 0.000 0.514 208 Q N 6.517 126.087 119.800 -0.384 0.000 2.347 208 Q HA 0.250 4.590 4.340 0.001 0.000 0.262 208 Q C 0.817 176.632 176.000 -0.309 0.000 0.980 208 Q CA -0.738 54.998 55.803 -0.111 0.000 0.867 208 Q CB 0.857 29.685 28.738 0.149 0.000 1.242 208 Q HN 0.945 nan 8.270 nan 0.000 0.453 209 R N 1.481 121.924 120.500 -0.095 0.000 2.189 209 R HA 0.089 4.429 4.340 0.001 0.000 0.218 209 R C 0.114 176.430 176.300 0.027 0.000 1.074 209 R CA 0.619 56.705 56.100 -0.024 0.000 0.991 209 R CB 0.337 30.668 30.300 0.052 0.000 0.883 209 R HN 0.302 nan 8.270 nan 0.000 0.457 210 S N -0.462 115.267 115.700 0.048 0.000 2.626 210 S HA 0.545 5.016 4.470 0.001 0.000 0.275 210 S C -1.163 173.506 174.600 0.114 0.000 1.175 210 S CA -0.500 57.793 58.200 0.155 0.000 0.982 210 S CB 1.747 65.075 63.200 0.213 0.000 1.093 210 S HN 0.437 nan 8.310 nan 0.000 0.472 211 G N 2.352 111.151 108.800 -0.002 0.000 2.666 211 G HA2 0.462 4.422 3.960 0.001 0.000 0.303 211 G HA3 0.462 4.422 3.960 0.001 0.000 0.303 211 G C -1.454 173.135 174.900 -0.518 0.000 1.412 211 G CA -0.521 44.526 45.100 -0.089 0.000 0.979 211 G HN 0.594 nan 8.290 nan 0.000 0.507 212 D N 3.552 123.804 120.400 -0.246 0.000 2.365 212 D HA 0.107 4.748 4.640 0.001 0.000 0.237 212 D C 1.602 177.923 176.300 0.035 0.000 1.190 212 D CA -0.589 53.316 54.000 -0.157 0.000 0.867 212 D CB 0.882 41.833 40.800 0.252 0.000 1.050 212 D HN 0.103 nan 8.370 nan 0.000 0.491 213 M N 2.779 122.377 119.600 -0.003 0.000 2.159 213 M HA -0.015 4.465 4.480 0.001 0.000 0.263 213 M C 1.967 178.438 176.300 0.285 0.000 1.063 213 M CA 0.965 56.358 55.300 0.154 0.000 1.110 213 M CB -1.237 31.389 32.600 0.044 0.000 1.374 213 M HN 0.492 nan 8.290 nan 0.000 0.411 214 G N 0.140 109.099 108.800 0.265 0.000 2.434 214 G HA2 -0.086 3.874 3.960 0.001 0.000 0.214 214 G HA3 -0.086 3.874 3.960 0.001 0.000 0.214 214 G C 1.427 176.411 174.900 0.141 0.000 1.202 214 G CA 0.590 45.817 45.100 0.212 0.000 0.788 214 G HN 0.322 nan 8.290 nan 0.000 0.539 215 L N 0.390 121.712 121.223 0.165 0.000 2.388 215 L HA 0.355 4.696 4.340 0.001 0.000 0.209 215 L C 2.839 179.792 176.870 0.138 0.000 1.061 215 L CA 1.339 56.243 54.840 0.108 0.000 0.834 215 L CB -0.780 41.340 42.059 0.102 0.000 1.029 215 L HN 0.258 nan 8.230 nan 0.000 0.473 216 G N -1.197 107.706 108.800 0.172 0.000 2.471 216 G HA2 -0.052 3.908 3.960 0.001 0.000 0.211 216 G HA3 -0.052 3.908 3.960 0.001 0.000 0.211 216 G C 1.563 176.606 174.900 0.239 0.000 1.194 216 G CA 0.713 45.916 45.100 0.173 0.000 0.816 216 G HN 0.100 nan 8.290 nan 0.000 0.545 217 V N 2.310 122.371 119.914 0.245 0.000 2.324 217 V HA -0.133 3.987 4.120 0.001 0.000 0.250 217 V C 0.260 176.437 176.094 0.139 0.000 1.060 217 V CA 2.380 64.838 62.300 0.264 0.000 1.042 217 V CB -0.991 31.058 31.823 0.376 0.000 0.650 217 V HN 0.279 nan 8.190 nan 0.000 0.450 218 P HA -0.190 nan 4.420 nan 0.000 0.215 218 P C 1.708 179.017 177.300 0.014 0.000 1.153 218 P CA 1.502 64.543 63.100 -0.099 0.000 0.853 218 P CB -0.129 31.504 31.700 -0.111 0.000 0.788 219 F N 0.791 120.738 119.950 -0.004 0.000 2.102 219 F HA -0.184 4.343 4.527 0.001 0.000 0.298 219 F C 1.734 177.527 175.800 -0.011 0.000 1.105 219 F CA 1.755 59.766 58.000 0.017 0.000 1.239 219 F CB -1.010 38.034 39.000 0.074 0.000 0.991 219 F HN -0.118 nan 8.300 nan 0.000 0.474 220 N N 0.448 119.328 118.700 0.300 0.000 2.120 220 N HA -0.175 4.566 4.740 0.001 0.000 0.188 220 N C 1.964 177.449 175.510 -0.042 0.000 1.024 220 N CA 1.615 54.788 53.050 0.206 0.000 0.852 220 N CB -0.251 38.413 38.487 0.295 0.000 1.003 220 N HN 0.282 nan 8.380 nan 0.000 0.424 221 I N 1.320 121.782 120.570 -0.181 0.000 2.151 221 I HA -0.316 3.854 4.170 0.001 0.000 0.243 221 I C 2.513 178.307 176.117 -0.538 0.000 1.080 221 I CA 1.123 62.201 61.300 -0.370 0.000 1.339 221 I CB -0.426 37.315 38.000 -0.431 0.000 1.039 221 I HN 0.202 nan 8.210 nan 0.000 0.409 222 A N -0.010 122.577 122.820 -0.389 0.000 1.902 222 A HA -0.191 4.130 4.320 0.001 0.000 0.217 222 A C 2.484 179.907 177.584 -0.269 0.000 1.181 222 A CA 2.187 54.029 52.037 -0.324 0.000 0.623 222 A CB -0.696 18.208 19.000 -0.159 0.000 0.818 222 A HN 0.407 nan 8.150 nan 0.000 0.443 223 S N -1.355 114.150 115.700 -0.325 0.000 2.356 223 S HA -0.135 4.335 4.470 0.001 0.000 0.223 223 S C 1.793 176.114 174.600 -0.465 0.000 1.032 223 S CA 1.605 59.586 58.200 -0.366 0.000 1.005 223 S CB -0.525 62.522 63.200 -0.255 0.000 0.867 223 S HN 0.684 nan 8.310 nan 0.000 0.449 224 Y N 1.311 121.354 120.300 -0.429 0.000 2.420 224 Y HA 0.212 4.763 4.550 0.001 0.000 0.292 224 Y C 2.504 178.058 175.900 -0.577 0.000 1.119 224 Y CA 0.296 58.106 58.100 -0.483 0.000 1.229 224 Y CB -0.574 37.557 38.460 -0.549 0.000 1.026 224 Y HN 0.250 nan 8.280 nan 0.000 0.554 225 A N -0.073 122.337 122.820 -0.684 0.000 1.898 225 A HA -0.168 4.153 4.320 0.001 0.000 0.216 225 A C 2.127 179.758 177.584 0.078 0.000 1.181 225 A CA 1.588 53.373 52.037 -0.420 0.000 0.620 225 A CB -0.981 17.541 19.000 -0.798 0.000 0.819 225 A HN 0.409 nan 8.150 nan 0.000 0.442 226 L N -0.642 120.650 121.223 0.114 0.000 2.017 226 L HA -0.108 4.232 4.340 0.001 0.000 0.208 226 L C 2.214 179.093 176.870 0.015 0.000 1.073 226 L CA 2.077 57.006 54.840 0.149 0.000 0.745 226 L CB -0.717 41.324 42.059 -0.030 0.000 0.894 226 L HN 0.328 nan 8.230 nan 0.000 0.432 227 L N -0.707 120.477 121.223 -0.066 0.000 2.042 227 L HA -0.211 4.130 4.340 0.001 0.000 0.210 227 L C 2.320 179.270 176.870 0.132 0.000 1.076 227 L CA 2.553 57.387 54.840 -0.010 0.000 0.749 227 L CB -1.188 40.845 42.059 -0.043 0.000 0.893 227 L HN 0.387 nan 8.230 nan 0.000 0.432 228 T N -1.493 113.191 114.554 0.218 0.000 2.708 228 T HA -0.215 4.136 4.350 0.001 0.000 0.266 228 T C 1.707 176.544 174.700 0.229 0.000 1.037 228 T CA 1.879 64.159 62.100 0.301 0.000 1.146 228 T CB -0.545 68.495 68.868 0.287 0.000 0.865 228 T HN 0.327 nan 8.240 nan 0.000 0.435 229 Y N 1.274 121.650 120.300 0.126 0.000 2.114 229 Y HA -0.153 4.398 4.550 0.001 0.000 0.282 229 Y C 2.594 178.559 175.900 0.108 0.000 1.165 229 Y CA 1.383 59.562 58.100 0.133 0.000 1.148 229 Y CB -0.519 38.026 38.460 0.143 0.000 0.972 229 Y HN 0.161 nan 8.280 nan 0.000 0.504 230 M N -0.858 118.831 119.600 0.149 0.000 2.065 230 M HA -0.260 4.221 4.480 0.001 0.000 0.259 230 M C 2.111 178.539 176.300 0.213 0.000 1.069 230 M CA 1.872 57.142 55.300 -0.050 0.000 1.110 230 M CB -0.580 31.798 32.600 -0.371 0.000 1.328 230 M HN 0.229 nan 8.290 nan 0.000 0.405 231 I N -0.063 120.578 120.570 0.118 0.000 2.252 231 I HA -0.227 3.944 4.170 0.001 0.000 0.245 231 I C 2.733 178.895 176.117 0.075 0.000 1.102 231 I CA 0.968 62.300 61.300 0.053 0.000 1.385 231 I CB -0.624 37.272 38.000 -0.174 0.000 1.064 231 I HN 0.264 nan 8.210 nan 0.000 0.414 232 A N 0.456 123.331 122.820 0.091 0.000 1.903 232 A HA -0.330 3.990 4.320 0.001 0.000 0.219 232 A C 2.373 180.026 177.584 0.115 0.000 1.191 232 A CA 2.171 54.249 52.037 0.069 0.000 0.638 232 A CB -1.199 17.808 19.000 0.012 0.000 0.823 232 A HN 0.538 nan 8.150 nan 0.000 0.451 233 H N -0.127 119.021 119.070 0.130 0.000 2.290 233 H HA -0.115 4.442 4.556 0.001 0.000 0.298 233 H C 1.939 177.352 175.328 0.141 0.000 1.087 233 H CA 2.035 58.189 56.048 0.178 0.000 1.291 233 H CB -0.167 29.795 29.762 0.333 0.000 1.369 233 H HN 0.349 nan 8.280 nan 0.000 0.492 234 I N 1.495 122.222 120.570 0.261 0.000 2.423 234 I HA -0.184 3.986 4.170 0.001 0.000 0.254 234 I C 2.320 178.435 176.117 -0.003 0.000 1.151 234 I CA 1.704 63.069 61.300 0.110 0.000 1.421 234 I CB -1.467 36.634 38.000 0.167 0.000 1.079 234 I HN 0.422 nan 8.210 nan 0.000 0.431 235 T N -2.588 111.963 114.554 -0.004 0.000 3.040 235 T HA 0.334 4.685 4.350 0.001 0.000 0.250 235 T C 1.461 176.134 174.700 -0.045 0.000 1.058 235 T CA 0.438 62.519 62.100 -0.031 0.000 0.988 235 T CB 0.297 69.145 68.868 -0.033 0.000 0.993 235 T HN 0.445 nan 8.240 nan 0.000 0.519 236 G N 1.461 110.223 108.800 -0.064 0.000 2.198 236 G HA2 -0.188 3.773 3.960 0.001 0.000 0.257 236 G HA3 -0.188 3.773 3.960 0.001 0.000 0.257 236 G C -0.178 174.698 174.900 -0.040 0.000 1.042 236 G CA 0.362 45.421 45.100 -0.069 0.000 0.791 236 G HN 0.638 nan 8.290 nan 0.000 0.502 237 L N -1.052 120.156 121.223 -0.025 0.000 2.304 237 L HA 0.644 4.985 4.340 0.001 0.000 0.268 237 L C 0.180 177.040 176.870 -0.016 0.000 1.010 237 L CA -1.338 53.493 54.840 -0.014 0.000 0.813 237 L CB 1.297 43.353 42.059 -0.005 0.000 1.315 237 L HN -0.044 nan 8.230 nan 0.000 0.445 238 Q N 0.957 120.747 119.800 -0.018 0.000 2.241 238 Q HA 0.377 4.718 4.340 0.001 0.000 0.254 238 Q C -2.366 173.597 176.000 -0.062 0.000 0.917 238 Q CA -2.151 53.629 55.803 -0.038 0.000 0.919 238 Q CB 1.310 30.038 28.738 -0.016 0.000 1.237 238 Q HN 0.188 nan 8.270 nan 0.000 0.434 239 P HA 0.010 nan 4.420 nan 0.000 0.265 239 P C 0.127 177.397 177.300 -0.049 0.000 1.193 239 P CA 0.333 63.325 63.100 -0.180 0.000 0.765 239 P CB 0.838 32.194 31.700 -0.572 0.000 0.823 240 G N 2.587 111.410 108.800 0.038 0.000 2.766 240 G HA2 0.131 4.092 3.960 0.001 0.000 0.206 240 G HA3 0.131 4.092 3.960 0.001 0.000 0.206 240 G C -0.490 174.471 174.900 0.102 0.000 2.072 240 G CA 0.106 45.254 45.100 0.080 0.000 0.798 240 G HN 0.386 nan 8.290 nan 0.000 0.703 241 D N -0.718 119.757 120.400 0.126 0.000 2.457 241 D HA 0.438 5.079 4.640 0.001 0.000 0.240 241 D C -1.631 174.797 176.300 0.213 0.000 1.041 241 D CA -0.398 53.685 54.000 0.138 0.000 0.861 241 D CB 2.651 43.489 40.800 0.064 0.000 1.394 241 D HN 0.048 nan 8.370 nan 0.000 0.473 242 F N 1.991 121.997 119.950 0.093 0.000 2.388 242 F HA 0.359 4.887 4.527 0.001 0.000 0.358 242 F C -0.962 174.921 175.800 0.139 0.000 1.122 242 F CA -0.828 57.231 58.000 0.098 0.000 1.056 242 F CB 0.914 39.966 39.000 0.087 0.000 1.155 242 F HN -0.042 nan 8.300 nan 0.000 0.461 243 V N 6.592 126.193 119.914 -0.522 0.000 2.333 243 V HA 0.163 4.283 4.120 0.001 0.000 0.274 243 V C -0.724 174.911 176.094 -0.765 0.000 1.028 243 V CA -0.610 61.392 62.300 -0.495 0.000 0.851 243 V CB 0.608 32.262 31.823 -0.282 0.000 1.000 243 V HN 0.686 nan 8.190 nan 0.000 0.456 244 H N 3.305 121.931 119.070 -0.739 0.000 2.597 244 H HA 0.492 5.048 4.556 0.001 0.000 0.303 244 H C -0.142 175.019 175.328 -0.279 0.000 1.057 244 H CA -0.181 55.539 56.048 -0.546 0.000 1.261 244 H CB 0.991 30.634 29.762 -0.198 0.000 1.397 244 H HN 0.612 nan 8.280 nan 0.000 0.461 245 T N 6.883 121.205 114.554 -0.387 0.000 2.767 245 T HA 0.406 4.756 4.350 0.001 0.000 0.284 245 T C -0.012 174.285 174.700 -0.672 0.000 0.973 245 T CA -0.632 61.201 62.100 -0.445 0.000 0.996 245 T CB 0.478 69.195 68.868 -0.252 0.000 0.927 245 T HN 0.432 nan 8.240 nan 0.000 0.456 246 L N 2.200 123.047 121.223 -0.626 0.000 2.334 246 L HA 0.602 4.943 4.340 0.001 0.000 0.276 246 L C 1.330 177.877 176.870 -0.538 0.000 1.014 246 L CA -0.700 53.804 54.840 -0.560 0.000 0.815 246 L CB 1.718 43.541 42.059 -0.393 0.000 1.268 246 L HN 0.811 nan 8.230 nan 0.000 0.428 247 G N 0.431 108.950 108.800 -0.468 0.000 2.535 247 G HA2 -0.102 3.858 3.960 0.001 0.000 0.210 247 G HA3 -0.102 3.858 3.960 0.001 0.000 0.210 247 G C -0.042 174.841 174.900 -0.028 0.000 1.593 247 G CA 0.029 44.956 45.100 -0.288 0.000 0.948 247 G HN 0.586 nan 8.290 nan 0.000 0.476 248 D N 1.734 122.264 120.400 0.217 0.000 2.402 248 D HA 0.458 5.098 4.640 0.001 0.000 0.235 248 D C 0.044 176.475 176.300 0.219 0.000 1.226 248 D CA -0.284 53.891 54.000 0.293 0.000 0.918 248 D CB 0.447 41.408 40.800 0.268 0.000 1.043 248 D HN 0.290 nan 8.370 nan 0.000 0.506 249 A N 5.586 128.469 122.820 0.106 0.000 2.302 249 A HA 0.447 4.767 4.320 0.001 0.000 0.295 249 A C -0.167 177.449 177.584 0.054 0.000 1.235 249 A CA -0.457 51.583 52.037 0.005 0.000 0.876 249 A CB 0.215 19.196 19.000 -0.032 0.000 1.133 249 A HN 0.720 nan 8.150 nan 0.000 0.533 250 H N 0.727 119.776 119.070 -0.036 0.000 2.895 250 H HA 0.661 5.217 4.556 0.001 0.000 0.373 250 H C -1.739 173.521 175.328 -0.113 0.000 1.174 250 H CA -1.190 54.797 56.048 -0.101 0.000 1.144 250 H CB 1.225 30.862 29.762 -0.208 0.000 1.793 250 H HN 0.405 nan 8.280 nan 0.000 0.551 251 I N 2.547 123.125 120.570 0.014 0.000 2.389 251 I HA 0.154 4.324 4.170 0.001 0.000 0.288 251 I C -0.608 175.504 176.117 -0.008 0.000 0.999 251 I CA -0.867 60.450 61.300 0.028 0.000 1.129 251 I CB 1.032 39.064 38.000 0.052 0.000 1.288 251 I HN 0.407 nan 8.210 nan 0.000 0.444 252 Y N 5.370 125.696 120.300 0.044 0.000 2.497 252 Y HA 0.058 4.609 4.550 0.001 0.000 0.334 252 Y C 1.362 177.190 175.900 -0.121 0.000 1.199 252 Y CA 0.055 58.082 58.100 -0.122 0.000 1.425 252 Y CB 0.612 38.833 38.460 -0.398 0.000 1.291 252 Y HN 0.502 nan 8.280 nan 0.000 0.562 253 L N 1.906 123.186 121.223 0.095 0.000 2.187 253 L HA -0.253 4.087 4.340 0.001 0.000 0.213 253 L C 1.844 178.739 176.870 0.042 0.000 1.100 253 L CA 1.366 56.237 54.840 0.052 0.000 0.765 253 L CB -0.351 41.733 42.059 0.041 0.000 0.904 253 L HN 0.740 nan 8.230 nan 0.000 0.437 254 N N -0.970 117.729 118.700 -0.002 0.000 2.461 254 N HA -0.154 4.586 4.740 0.001 0.000 0.188 254 N C 1.038 176.672 175.510 0.207 0.000 1.134 254 N CA 0.680 53.756 53.050 0.043 0.000 0.878 254 N CB -0.305 38.184 38.487 0.004 0.000 0.972 254 N HN 0.544 nan 8.380 nan 0.000 0.456 255 H N -0.528 118.610 119.070 0.112 0.000 2.652 255 H HA 0.352 4.909 4.556 0.001 0.000 0.274 255 H C 1.511 176.884 175.328 0.076 0.000 1.021 255 H CA -0.458 55.651 56.048 0.102 0.000 1.187 255 H CB 0.715 30.564 29.762 0.144 0.000 1.505 255 H HN 0.064 nan 8.280 nan 0.000 0.530 256 I N 1.048 121.719 120.570 0.169 0.000 2.179 256 I HA -0.231 3.940 4.170 0.001 0.000 0.242 256 I C 2.089 178.252 176.117 0.077 0.000 1.088 256 I CA 1.225 62.585 61.300 0.100 0.000 1.357 256 I CB 0.030 38.066 38.000 0.061 0.000 1.051 256 I HN 0.262 nan 8.210 nan 0.000 0.409 257 E N 0.445 120.688 120.200 0.073 0.000 2.072 257 E HA -0.128 4.222 4.350 0.001 0.000 0.191 257 E C -0.178 176.451 176.600 0.048 0.000 0.985 257 E CA 1.239 57.669 56.400 0.050 0.000 0.801 257 E CB -1.687 28.037 29.700 0.041 0.000 0.750 257 E HN 0.401 nan 8.360 nan 0.000 0.452 258 P HA -0.110 nan 4.420 nan 0.000 0.215 258 P C 1.676 179.001 177.300 0.043 0.000 1.157 258 P CA 0.989 64.115 63.100 0.043 0.000 0.868 258 P CB -0.107 31.614 31.700 0.036 0.000 0.788 259 L N -0.767 120.495 121.223 0.065 0.000 2.127 259 L HA -0.194 4.147 4.340 0.001 0.000 0.211 259 L C 2.299 179.191 176.870 0.036 0.000 1.089 259 L CA 1.613 56.491 54.840 0.063 0.000 0.757 259 L CB -0.741 41.364 42.059 0.078 0.000 0.899 259 L HN -0.018 nan 8.230 nan 0.000 0.434 260 K N 0.117 120.534 120.400 0.029 0.000 2.097 260 K HA -0.129 4.192 4.320 0.001 0.000 0.205 260 K C 2.050 178.652 176.600 0.003 0.000 1.050 260 K CA 1.215 57.509 56.287 0.012 0.000 0.938 260 K CB -0.181 32.325 32.500 0.011 0.000 0.718 260 K HN 0.229 nan 8.250 nan 0.000 0.442 261 I N 1.318 121.890 120.570 0.004 0.000 2.127 261 I HA -0.353 3.818 4.170 0.001 0.000 0.241 261 I C 2.842 178.942 176.117 -0.027 0.000 1.075 261 I CA 1.442 62.735 61.300 -0.011 0.000 1.334 261 I CB -0.306 37.690 38.000 -0.007 0.000 1.040 261 I HN 0.264 nan 8.210 nan 0.000 0.405 262 Q N 0.976 120.769 119.800 -0.012 0.000 2.096 262 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 262 Q C 2.317 178.306 176.000 -0.019 0.000 0.982 262 Q CA 1.619 57.412 55.803 -0.017 0.000 0.850 262 Q CB -0.125 28.639 28.738 0.044 0.000 0.901 262 Q HN 0.523 nan 8.270 nan 0.000 0.422 263 L N 0.918 122.141 121.223 -0.001 0.000 2.353 263 L HA -0.180 4.160 4.340 0.001 0.000 0.220 263 L C 2.513 179.368 176.870 -0.025 0.000 1.133 263 L CA 1.012 55.848 54.840 -0.006 0.000 0.798 263 L CB -0.403 41.653 42.059 -0.006 0.000 0.922 263 L HN 0.425 nan 8.230 nan 0.000 0.445 264 Q N 0.670 120.448 119.800 -0.038 0.000 2.403 264 Q HA -0.027 4.313 4.340 0.001 0.000 0.203 264 Q C 0.439 176.399 176.000 -0.066 0.000 0.932 264 Q CA 0.042 55.821 55.803 -0.041 0.000 0.945 264 Q CB 0.353 29.070 28.738 -0.034 0.000 1.045 264 Q HN 0.328 nan 8.270 nan 0.000 0.511 265 R N 1.578 122.016 120.500 -0.104 0.000 2.254 265 R HA 0.198 4.539 4.340 0.001 0.000 0.318 265 R C -0.480 175.770 176.300 -0.082 0.000 1.031 265 R CA -0.248 55.745 56.100 -0.179 0.000 0.905 265 R CB 1.084 31.146 30.300 -0.397 0.000 1.050 265 R HN 0.134 nan 8.270 nan 0.000 0.456 266 E N 4.426 124.614 120.200 -0.020 0.000 2.316 266 E HA 0.129 4.480 4.350 0.001 0.000 0.275 266 E C -2.120 174.504 176.600 0.039 0.000 1.029 266 E CA -1.748 54.659 56.400 0.011 0.000 0.871 266 E CB 1.030 30.748 29.700 0.030 0.000 1.022 266 E HN 0.330 nan 8.360 nan 0.000 0.418 267 P HA 0.084 nan 4.420 nan 0.000 0.268 267 P C -0.564 176.798 177.300 0.103 0.000 1.205 267 P CA 0.373 63.444 63.100 -0.048 0.000 0.771 267 P CB 0.656 32.121 31.700 -0.391 0.000 0.858 268 R N 3.131 123.733 120.500 0.170 0.000 2.902 268 R HA 0.517 4.857 4.340 0.001 0.000 0.258 268 R C -2.446 173.932 176.300 0.130 0.000 1.071 268 R CA -2.379 53.806 56.100 0.142 0.000 1.024 268 R CB 0.290 30.639 30.300 0.083 0.000 1.184 268 R HN 0.260 nan 8.270 nan 0.000 0.492 269 P HA -0.123 nan 4.420 nan 0.000 0.260 269 P C -0.632 176.643 177.300 -0.043 0.000 1.172 269 P CA 0.576 63.575 63.100 -0.170 0.000 0.760 269 P CB 0.189 31.854 31.700 -0.058 0.000 0.773 270 F N 5.548 125.389 119.950 -0.181 0.000 2.589 270 F HA 0.058 4.586 4.527 0.001 0.000 0.352 270 F C -0.932 174.878 175.800 0.018 0.000 1.168 270 F CA -1.436 56.566 58.000 0.004 0.000 1.353 270 F CB -0.899 38.096 39.000 -0.007 0.000 1.116 270 F HN 0.338 nan 8.300 nan 0.000 0.608 271 P HA 0.154 nan 4.420 nan 0.000 0.286 271 P C -1.313 176.004 177.300 0.029 0.000 1.293 271 P CA -0.408 62.749 63.100 0.096 0.000 0.770 271 P CB 0.924 32.621 31.700 -0.006 0.000 1.206 272 K N -0.640 119.729 120.400 -0.051 0.000 2.267 272 K HA 0.572 4.892 4.320 0.001 0.000 0.246 272 K C -0.781 175.666 176.600 -0.256 0.000 0.954 272 K CA -0.918 55.324 56.287 -0.075 0.000 0.824 272 K CB 1.297 33.791 32.500 -0.011 0.000 1.167 272 K HN 0.224 nan 8.250 nan 0.000 0.431 273 L N 2.475 123.492 121.223 -0.344 0.000 2.305 273 L HA 0.372 4.713 4.340 0.001 0.000 0.284 273 L C -1.265 175.475 176.870 -0.217 0.000 1.013 273 L CA -0.292 54.227 54.840 -0.536 0.000 0.819 273 L CB 0.793 42.155 42.059 -1.161 0.000 1.227 273 L HN 0.372 nan 8.230 nan 0.000 0.417 274 K N 6.450 126.768 120.400 -0.138 0.000 2.221 274 K HA 0.537 4.858 4.320 0.001 0.000 0.258 274 K C -0.898 175.680 176.600 -0.037 0.000 0.944 274 K CA -0.405 55.862 56.287 -0.033 0.000 0.823 274 K CB 2.166 34.647 32.500 -0.032 0.000 1.113 274 K HN 0.578 nan 8.250 nan 0.000 0.431 275 I N 3.781 124.333 120.570 -0.030 0.000 2.321 275 I HA 0.176 4.346 4.170 0.001 0.000 0.291 275 I C 1.137 177.176 176.117 -0.129 0.000 0.998 275 I CA -0.432 60.758 61.300 -0.183 0.000 1.227 275 I CB 0.942 38.800 38.000 -0.237 0.000 1.368 275 I HN 0.358 nan 8.210 nan 0.000 0.466 276 L N 6.166 127.283 121.223 -0.175 0.000 2.592 276 L HA 0.220 4.561 4.340 0.001 0.000 0.227 276 L C 0.735 177.564 176.870 -0.069 0.000 1.127 276 L CA 0.162 54.947 54.840 -0.092 0.000 0.884 276 L CB -0.391 41.615 42.059 -0.089 0.000 1.065 276 L HN 0.682 nan 8.230 nan 0.000 0.457 277 R N -0.878 119.570 120.500 -0.087 0.000 2.766 277 R HA 0.437 4.777 4.340 0.001 0.000 0.270 277 R C -1.017 175.307 176.300 0.040 0.000 1.035 277 R CA -1.030 55.048 56.100 -0.035 0.000 0.911 277 R CB 0.961 31.223 30.300 -0.063 0.000 1.243 277 R HN -0.286 nan 8.270 nan 0.000 0.460 278 K N 1.400 121.842 120.400 0.069 0.000 2.273 278 K HA 0.327 4.647 4.320 0.001 0.000 0.287 278 K C -1.351 175.297 176.600 0.081 0.000 1.089 278 K CA -0.388 55.982 56.287 0.138 0.000 0.909 278 K CB 1.064 33.584 32.500 0.033 0.000 1.123 278 K HN 0.460 nan 8.250 nan 0.000 0.473 279 V N 4.811 124.872 119.914 0.243 0.000 2.435 279 V HA 0.239 4.359 4.120 0.001 0.000 0.290 279 V C 0.610 176.642 176.094 -0.104 0.000 1.030 279 V CA -0.579 61.647 62.300 -0.125 0.000 0.881 279 V CB 1.626 33.028 31.823 -0.703 0.000 0.983 279 V HN 0.810 nan 8.190 nan 0.000 0.445 280 E N 1.788 121.894 120.200 -0.156 0.000 2.307 280 E HA 0.096 4.447 4.350 0.001 0.000 0.195 280 E C 0.792 177.334 176.600 -0.097 0.000 0.975 280 E CA 0.615 56.953 56.400 -0.104 0.000 0.878 280 E CB 0.822 30.474 29.700 -0.079 0.000 0.845 280 E HN 0.868 nan 8.360 nan 0.000 0.488 281 T N -2.238 112.232 114.554 -0.139 0.000 2.906 281 T HA 0.393 4.744 4.350 0.001 0.000 0.295 281 T C 0.892 175.542 174.700 -0.083 0.000 1.061 281 T CA -0.742 61.313 62.100 -0.075 0.000 1.000 281 T CB 1.625 70.466 68.868 -0.045 0.000 1.103 281 T HN -0.143 nan 8.240 nan 0.000 0.486 282 I N 0.992 121.604 120.570 0.070 0.000 2.361 282 I HA -0.102 4.069 4.170 0.001 0.000 0.251 282 I C 1.685 177.948 176.117 0.243 0.000 1.133 282 I CA 1.609 63.066 61.300 0.263 0.000 1.413 282 I CB -0.217 37.922 38.000 0.233 0.000 1.073 282 I HN 0.725 nan 8.210 nan 0.000 0.424 283 D N -0.198 120.271 120.400 0.114 0.000 2.310 283 D HA -0.199 4.442 4.640 0.001 0.000 0.212 283 D C 1.232 177.578 176.300 0.077 0.000 0.965 283 D CA 1.132 55.195 54.000 0.106 0.000 0.879 283 D CB -0.129 40.711 40.800 0.066 0.000 0.921 283 D HN 0.479 nan 8.370 nan 0.000 0.510 284 D N -0.570 119.821 120.400 -0.016 0.000 2.348 284 D HA -0.054 4.587 4.640 0.001 0.000 0.211 284 D C 0.099 176.354 176.300 -0.075 0.000 0.998 284 D CA -0.138 53.813 54.000 -0.081 0.000 0.873 284 D CB 0.057 40.761 40.800 -0.159 0.000 0.925 284 D HN -0.100 nan 8.370 nan 0.000 0.524 285 F N 1.329 121.314 119.950 0.058 0.000 2.572 285 F HA 0.236 4.763 4.527 0.001 0.000 0.370 285 F C 0.954 176.814 175.800 0.100 0.000 1.103 285 F CA 0.342 58.386 58.000 0.074 0.000 1.286 285 F CB 0.628 39.761 39.000 0.223 0.000 1.105 285 F HN -0.332 nan 8.300 nan 0.000 0.583 286 K N 1.399 121.973 120.400 0.289 0.000 2.395 286 K HA 0.429 4.750 4.320 0.001 0.000 0.247 286 K C 0.484 177.247 176.600 0.272 0.000 0.973 286 K CA -0.925 55.484 56.287 0.204 0.000 0.828 286 K CB 2.220 34.773 32.500 0.087 0.000 1.272 286 K HN 0.266 nan 8.250 nan 0.000 0.439 287 V N 1.811 121.838 119.914 0.189 0.000 2.317 287 V HA -0.294 3.826 4.120 0.001 0.000 0.251 287 V C 1.901 178.124 176.094 0.216 0.000 1.065 287 V CA 2.135 64.543 62.300 0.180 0.000 1.049 287 V CB -0.535 31.308 31.823 0.034 0.000 0.651 287 V HN 0.850 nan 8.190 nan 0.000 0.450 288 E N -0.445 119.818 120.200 0.105 0.000 2.511 288 E HA -0.163 4.187 4.350 0.001 0.000 0.196 288 E C 0.995 177.589 176.600 -0.010 0.000 1.066 288 E CA 0.763 57.195 56.400 0.053 0.000 0.871 288 E CB -0.404 29.309 29.700 0.022 0.000 0.863 288 E HN 0.586 nan 8.360 nan 0.000 0.520 289 D N 0.200 120.546 120.400 -0.090 0.000 2.363 289 D HA 0.056 4.696 4.640 0.001 0.000 0.220 289 D C -0.330 175.645 176.300 -0.541 0.000 0.994 289 D CA 0.453 54.233 54.000 -0.367 0.000 0.890 289 D CB -0.070 40.404 40.800 -0.543 0.000 0.906 289 D HN 0.138 nan 8.370 nan 0.000 0.530 290 F N 0.307 120.255 119.950 -0.003 0.000 2.508 290 F HA 0.406 4.933 4.527 0.001 0.000 0.325 290 F C 0.295 176.084 175.800 -0.018 0.000 1.090 290 F CA -0.972 57.013 58.000 -0.025 0.000 0.945 290 F CB 1.922 40.922 39.000 -0.000 0.000 1.156 290 F HN -0.421 nan 8.300 nan 0.000 0.463 291 Q N 3.103 122.957 119.800 0.091 0.000 2.263 291 Q HA 0.450 4.791 4.340 0.001 0.000 0.266 291 Q C -1.684 174.224 176.000 -0.153 0.000 1.002 291 Q CA -0.636 55.165 55.803 -0.003 0.000 0.790 291 Q CB 1.704 30.428 28.738 -0.022 0.000 1.272 291 Q HN 0.521 nan 8.270 nan 0.000 0.435 292 I N 3.856 124.268 120.570 -0.262 0.000 2.352 292 I HA 0.211 4.381 4.170 0.001 0.000 0.290 292 I C -0.008 175.974 176.117 -0.224 0.000 1.036 292 I CA 0.137 61.164 61.300 -0.455 0.000 1.336 292 I CB 1.076 38.607 38.000 -0.782 0.000 1.407 292 I HN 0.685 nan 8.210 nan 0.000 0.497 293 E N 4.326 124.419 120.200 -0.179 0.000 2.158 293 E HA 0.488 4.838 4.350 0.001 0.000 0.271 293 E C 0.499 177.081 176.600 -0.030 0.000 0.911 293 E CA -0.552 55.802 56.400 -0.076 0.000 0.767 293 E CB 1.858 31.524 29.700 -0.057 0.000 1.120 293 E HN 0.836 nan 8.360 nan 0.000 0.405 294 G N 2.733 111.538 108.800 0.010 0.000 2.171 294 G HA2 -0.301 3.660 3.960 0.001 0.000 0.238 294 G HA3 -0.301 3.660 3.960 0.001 0.000 0.238 294 G C -0.761 174.201 174.900 0.103 0.000 1.039 294 G CA -0.073 45.049 45.100 0.037 0.000 0.759 294 G HN 0.493 nan 8.290 nan 0.000 0.501 295 Y N 0.803 121.063 120.300 -0.066 0.000 2.369 295 Y HA 0.650 5.201 4.550 0.001 0.000 0.337 295 Y C 0.034 175.913 175.900 -0.036 0.000 0.961 295 Y CA -2.175 55.892 58.100 -0.056 0.000 1.186 295 Y CB 1.543 39.932 38.460 -0.119 0.000 1.139 295 Y HN 0.140 nan 8.280 nan 0.000 0.494 296 N N 7.632 126.124 118.700 -0.346 0.000 2.716 296 N HA 0.309 5.049 4.740 0.001 0.000 0.245 296 N C -3.166 172.095 175.510 -0.415 0.000 1.495 296 N CA -1.489 51.362 53.050 -0.332 0.000 0.759 296 N CB 0.934 39.322 38.487 -0.166 0.000 1.261 296 N HN 0.282 nan 8.380 nan 0.000 0.515 297 P HA 0.151 nan 4.420 nan 0.000 0.274 297 P C -0.152 177.019 177.300 -0.216 0.000 1.237 297 P CA -0.061 62.800 63.100 -0.398 0.000 0.793 297 P CB 0.808 32.229 31.700 -0.466 0.000 0.977 298 H N 0.975 119.989 119.070 -0.093 0.000 2.983 298 H HA 0.050 4.606 4.556 0.001 0.000 0.361 298 H C -1.662 173.643 175.328 -0.039 0.000 1.145 298 H CA -0.186 55.833 56.048 -0.048 0.000 1.404 298 H CB -0.379 29.373 29.762 -0.017 0.000 1.356 298 H HN 0.381 nan 8.280 nan 0.000 0.612 299 P HA -0.009 nan 4.420 nan 0.000 0.274 299 P C 0.024 177.361 177.300 0.062 0.000 1.246 299 P CA -0.378 62.755 63.100 0.055 0.000 0.795 299 P CB 0.385 32.109 31.700 0.040 0.000 1.006 300 T N -1.031 113.549 114.554 0.043 0.000 2.795 300 T HA 0.343 4.693 4.350 0.001 0.000 0.314 300 T C 0.470 175.183 174.700 0.022 0.000 1.069 300 T CA -0.266 61.854 62.100 0.034 0.000 1.071 300 T CB -0.168 68.712 68.868 0.020 0.000 0.988 300 T HN 0.207 nan 8.240 nan 0.000 0.543 301 I N 0.890 121.467 120.570 0.011 0.000 2.493 301 I HA 0.301 4.472 4.170 0.001 0.000 0.298 301 I C 0.752 176.868 176.117 -0.001 0.000 0.998 301 I CA -1.309 59.996 61.300 0.008 0.000 1.137 301 I CB 1.673 39.678 38.000 0.007 0.000 1.310 301 I HN 0.491 nan 8.210 nan 0.000 0.445 302 K N 6.169 126.571 120.400 0.003 0.000 1.882 302 K HA -0.109 4.212 4.320 0.001 0.000 0.205 302 K C 0.264 176.868 176.600 0.007 0.000 1.100 302 K CA 0.663 56.952 56.287 0.003 0.000 1.350 302 K CB -0.455 32.048 32.500 0.005 0.000 0.997 302 K HN 0.577 nan 8.250 nan 0.000 0.251 303 M N 0.000 119.594 119.600 -0.010 0.000 2.809 303 M HA 0.077 4.557 4.480 0.001 0.000 0.388 303 M C -0.309 175.978 176.300 -0.022 0.000 1.248 303 M CA -0.639 54.646 55.300 -0.025 0.000 0.885 303 M CB 0.333 32.880 32.600 -0.089 0.000 1.386 303 M HN 0.175 nan 8.290 nan 0.000 0.509 304 E N 0.726 120.945 120.200 0.031 0.000 2.739 304 E HA -0.174 4.176 4.350 0.001 0.000 0.278 304 E C 0.934 177.583 176.600 0.081 0.000 0.978 304 E CA 0.940 57.360 56.400 0.033 0.000 0.978 304 E CB 0.354 30.069 29.700 0.026 0.000 0.982 304 E HN 0.791 nan 8.360 nan 0.000 0.469 305 M N 3.099 122.716 119.600 0.029 0.000 2.229 305 M HA 0.036 4.516 4.480 0.001 0.000 0.264 305 M C 0.889 177.202 176.300 0.022 0.000 1.063 305 M CA 1.357 56.678 55.300 0.035 0.000 1.114 305 M CB -0.240 32.344 32.600 -0.026 0.000 1.387 305 M HN 0.877 nan 8.290 nan 0.000 0.420 306 A N 0.534 123.347 122.820 -0.012 0.000 1.581 306 A HA 0.074 4.395 4.320 0.001 0.000 0.205 306 A C -0.202 177.319 177.584 -0.105 0.000 1.265 306 A CA 0.666 52.664 52.037 -0.065 0.000 0.666 306 A CB -1.626 17.316 19.000 -0.098 0.000 1.155 306 A HN 0.827 nan 8.150 nan 0.000 0.200 307 V N 0.000 119.867 119.914 -0.078 0.000 2.409 307 V HA 0.000 4.121 4.120 0.001 0.000 0.244 307 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 307 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 307 V HN 0.000 nan 8.190 nan 0.000 0.556