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 2owt_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDEVSLYTTR EPKLIQPLLD AFAKDSGIKV NTVFVKDGLL ERVRAEGDKS DATA SEQUENCE PADVLMTVDI GNLIDLVNGG VTQKIQSQTL DSVVPANLRG AEGSWYALSL DATA SEQUENCE RDRVLYVEKD LKLDSFRYGD LADPKWKGKV cIRSGQHPYN TALVAAMIAH DATA SEQUENCE DGAEATEKWL RGVKANLARK AAGGDRDVAR DILGGIcDIG LANAYYVGHM DATA SEQUENCE KNAEPGTDAR KWGDAIKVVR PTFAXXXXGG THVNISGAAV AAHAPNKANA DATA SEQUENCE VKLLEYLVSE PAQTLYAQAN YEYPVRAGVK LDAVVASFGP LKVDTLPVAE DATA SEQUENCE IAKYRKQASE LVDKVGFDN 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.611 174.600 0.019 0.000 1.055 5 S CA 0.000 58.212 58.200 0.020 0.000 1.107 5 S CB 0.000 63.207 63.200 0.012 0.000 0.593 6 D N 1.883 122.294 120.400 0.018 0.000 2.423 6 D HA 0.091 4.744 4.640 0.021 0.000 0.212 6 D C 0.483 176.795 176.300 0.020 0.000 1.060 6 D CA 0.402 54.408 54.000 0.010 0.000 0.872 6 D CB 0.479 41.282 40.800 0.005 0.000 1.012 6 D HN 0.706 nan 8.370 nan 0.000 0.503 7 E N -0.955 119.268 120.200 0.039 0.000 2.450 7 E HA 0.620 4.982 4.350 0.021 0.000 0.272 7 E C -1.367 175.280 176.600 0.078 0.000 0.967 7 E CA -1.209 55.225 56.400 0.057 0.000 0.818 7 E CB 2.606 32.334 29.700 0.046 0.000 1.401 7 E HN -0.111 nan 8.360 nan 0.000 0.450 8 V N 0.064 120.032 119.914 0.090 0.000 3.000 8 V HA 0.453 4.586 4.120 0.021 0.000 0.300 8 V C -1.739 174.398 176.094 0.072 0.000 1.251 8 V CA -0.409 61.940 62.300 0.081 0.000 0.972 8 V CB 2.502 34.383 31.823 0.097 0.000 1.065 8 V HN 0.792 nan 8.190 nan 0.000 0.431 9 S N 5.590 121.331 115.700 0.070 0.000 2.449 9 S HA 0.725 5.207 4.470 0.021 0.000 0.310 9 S C -0.837 173.831 174.600 0.114 0.000 1.096 9 S CA -0.355 57.908 58.200 0.105 0.000 1.095 9 S CB 1.361 64.663 63.200 0.171 0.000 1.007 9 S HN 0.764 nan 8.310 nan 0.000 0.474 10 L N 4.320 125.593 121.223 0.084 0.000 2.313 10 L HA 0.591 4.943 4.340 0.021 0.000 0.283 10 L C -1.840 175.089 176.870 0.100 0.000 1.013 10 L CA -0.348 54.526 54.840 0.057 0.000 0.816 10 L CB 0.485 42.511 42.059 -0.056 0.000 1.236 10 L HN 0.534 nan 8.230 nan 0.000 0.419 11 Y N 3.508 123.730 120.300 -0.129 0.000 2.331 11 Y HA 0.710 5.271 4.550 0.019 0.000 0.338 11 Y C 0.469 176.296 175.900 -0.121 0.000 0.992 11 Y CA -0.634 57.386 58.100 -0.133 0.000 1.121 11 Y CB 1.905 40.326 38.460 -0.065 0.000 1.184 11 Y HN 0.658 nan 8.280 nan 0.000 0.469 12 T N 0.213 114.735 114.554 -0.054 0.000 2.853 12 T HA 0.315 4.678 4.350 0.021 0.000 0.311 12 T C 0.436 175.189 174.700 0.087 0.000 1.307 12 T CA -0.309 61.797 62.100 0.010 0.000 1.019 12 T CB 1.039 69.903 68.868 -0.007 0.000 1.264 12 T HN 0.618 nan 8.240 nan 0.000 0.497 13 T N 0.450 115.080 114.554 0.127 0.000 3.107 13 T HA 0.329 4.691 4.350 0.021 0.000 0.249 13 T C 0.817 175.652 174.700 0.226 0.000 1.096 13 T CA -0.271 61.922 62.100 0.155 0.000 1.012 13 T CB -0.088 68.838 68.868 0.097 0.000 0.977 13 T HN 0.421 nan 8.240 nan 0.000 0.527 14 R N 1.914 122.574 120.500 0.266 0.000 2.694 14 R HA 0.230 4.583 4.340 0.021 0.000 0.268 14 R C 0.188 176.682 176.300 0.323 0.000 1.061 14 R CA -0.207 56.071 56.100 0.297 0.000 1.133 14 R CB 0.528 30.993 30.300 0.274 0.000 1.020 14 R HN 0.462 nan 8.270 nan 0.000 0.475 15 E N 2.744 123.087 120.200 0.239 0.000 2.417 15 E HA -0.016 4.346 4.350 0.021 0.000 0.261 15 E C -1.528 175.097 176.600 0.042 0.000 1.000 15 E CA -1.564 54.912 56.400 0.126 0.000 0.919 15 E CB 0.832 30.628 29.700 0.161 0.000 0.955 15 E HN 0.258 nan 8.360 nan 0.000 0.455 16 P HA -0.274 nan 4.420 nan 0.000 0.216 16 P C 0.772 178.019 177.300 -0.087 0.000 1.157 16 P CA 1.858 64.688 63.100 -0.450 0.000 0.880 16 P CB 0.049 31.265 31.700 -0.806 0.000 0.791 17 K N -0.250 120.122 120.400 -0.047 0.000 2.362 17 K HA -0.058 4.274 4.320 0.021 0.000 0.200 17 K C 1.496 178.145 176.600 0.081 0.000 1.046 17 K CA 1.168 57.477 56.287 0.037 0.000 0.952 17 K CB -0.760 31.781 32.500 0.068 0.000 0.753 17 K HN 0.197 nan 8.250 nan 0.000 0.466 18 L N 0.222 121.489 121.223 0.072 0.000 2.607 18 L HA 0.192 4.545 4.340 0.021 0.000 0.228 18 L C 1.452 178.369 176.870 0.077 0.000 1.123 18 L CA -0.149 54.736 54.840 0.075 0.000 0.890 18 L CB 0.290 42.388 42.059 0.065 0.000 1.103 18 L HN 0.188 nan 8.230 nan 0.000 0.468 19 I N -1.915 118.723 120.570 0.113 0.000 4.866 19 I HA 0.005 4.187 4.170 0.021 0.000 0.325 19 I C 1.994 178.180 176.117 0.114 0.000 1.240 19 I CA 0.583 61.955 61.300 0.120 0.000 1.355 19 I CB 0.428 38.558 38.000 0.217 0.000 1.395 19 I HN -0.045 nan 8.210 nan 0.000 0.479 20 Q N 1.841 121.729 119.800 0.147 0.000 2.077 20 Q HA -0.125 4.227 4.340 0.021 0.000 0.206 20 Q C -0.920 175.127 176.000 0.078 0.000 0.989 20 Q CA 2.747 58.630 55.803 0.133 0.000 0.853 20 Q CB -1.262 27.542 28.738 0.111 0.000 0.907 20 Q HN 0.290 nan 8.270 nan 0.000 0.418 21 P HA -0.133 nan 4.420 nan 0.000 0.219 21 P C 0.595 177.912 177.300 0.028 0.000 1.146 21 P CA 1.293 64.410 63.100 0.030 0.000 0.808 21 P CB -0.096 31.612 31.700 0.013 0.000 0.779 22 L N -4.471 116.759 121.223 0.012 0.000 2.477 22 L HA 0.124 4.477 4.340 0.021 0.000 0.220 22 L C 2.046 178.982 176.870 0.110 0.000 1.106 22 L CA 1.106 55.979 54.840 0.054 0.000 0.851 22 L CB -1.686 40.347 42.059 -0.044 0.000 0.994 22 L HN -0.149 nan 8.230 nan 0.000 0.462 23 L N -0.047 121.228 121.223 0.087 0.000 2.072 23 L HA -0.082 4.270 4.340 0.021 0.000 0.205 23 L C 2.160 179.096 176.870 0.110 0.000 1.079 23 L CA 0.961 55.870 54.840 0.115 0.000 0.752 23 L CB -0.771 41.351 42.059 0.106 0.000 0.906 23 L HN 0.222 nan 8.230 nan 0.000 0.436 24 D N 0.772 121.216 120.400 0.072 0.000 2.104 24 D HA -0.185 4.467 4.640 0.021 0.000 0.194 24 D C 2.255 178.560 176.300 0.007 0.000 0.994 24 D CA 1.707 55.729 54.000 0.036 0.000 0.830 24 D CB -0.072 40.748 40.800 0.034 0.000 0.959 24 D HN 0.307 nan 8.370 nan 0.000 0.452 25 A N 0.215 123.056 122.820 0.036 0.000 1.930 25 A HA -0.147 4.186 4.320 0.021 0.000 0.217 25 A C 2.102 179.620 177.584 -0.109 0.000 1.175 25 A CA 1.002 53.066 52.037 0.044 0.000 0.627 25 A CB -0.927 18.173 19.000 0.167 0.000 0.815 25 A HN 0.257 nan 8.150 nan 0.000 0.443 26 F N 1.219 120.902 119.950 -0.446 0.000 2.069 26 F HA -0.097 4.443 4.527 0.022 0.000 0.298 26 F C 2.503 178.049 175.800 -0.423 0.000 1.113 26 F CA 1.347 58.820 58.000 -0.878 0.000 1.214 26 F CB -0.684 37.883 39.000 -0.722 0.000 0.978 26 F HN 0.242 nan 8.300 nan 0.000 0.474 27 A N 0.031 122.617 122.820 -0.389 0.000 1.883 27 A HA -0.256 4.076 4.320 0.021 0.000 0.217 27 A C 2.164 179.558 177.584 -0.317 0.000 1.186 27 A CA 2.073 53.882 52.037 -0.380 0.000 0.624 27 A CB -0.876 18.053 19.000 -0.119 0.000 0.822 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 K N -0.217 120.059 120.400 -0.206 0.000 2.147 28 K HA -0.147 4.186 4.320 0.021 0.000 0.205 28 K C 1.551 178.055 176.600 -0.159 0.000 1.049 28 K CA 1.752 57.955 56.287 -0.140 0.000 0.936 28 K CB -0.310 32.147 32.500 -0.072 0.000 0.722 28 K HN 0.554 nan 8.250 nan 0.000 0.446 29 D N -1.478 118.785 120.400 -0.227 0.000 2.183 29 D HA -0.046 4.607 4.640 0.021 0.000 0.205 29 D C 1.550 177.705 176.300 -0.241 0.000 0.962 29 D CA 1.250 55.148 54.000 -0.170 0.000 0.849 29 D CB 0.171 40.928 40.800 -0.071 0.000 0.978 29 D HN 0.250 nan 8.370 nan 0.000 0.488 30 S N -1.776 113.639 115.700 -0.475 0.000 2.475 30 S HA 0.277 4.759 4.470 0.021 0.000 0.224 30 S C 1.906 176.308 174.600 -0.329 0.000 1.042 30 S CA 0.604 58.518 58.200 -0.476 0.000 0.935 30 S CB 0.510 63.114 63.200 -0.993 0.000 0.801 30 S HN 0.370 nan 8.310 nan 0.000 0.509 31 G N 1.132 109.736 108.800 -0.325 0.000 2.157 31 G HA2 -0.206 3.766 3.960 0.021 0.000 0.248 31 G HA3 -0.206 3.766 3.960 0.021 0.000 0.248 31 G C -0.085 174.701 174.900 -0.189 0.000 0.979 31 G CA 0.203 45.182 45.100 -0.201 0.000 0.650 31 G HN 0.579 nan 8.290 nan 0.000 0.529 32 I N 1.249 121.640 120.570 -0.300 0.000 2.312 32 I HA 0.293 4.476 4.170 0.021 0.000 0.290 32 I C 0.732 176.801 176.117 -0.080 0.000 1.008 32 I CA -0.709 60.494 61.300 -0.162 0.000 1.226 32 I CB 1.470 39.409 38.000 -0.101 0.000 1.371 32 I HN 0.038 nan 8.210 nan 0.000 0.468 33 K N 6.086 126.481 120.400 -0.009 0.000 2.368 33 K HA 0.280 4.612 4.320 0.021 0.000 0.282 33 K C -0.906 175.747 176.600 0.088 0.000 1.035 33 K CA -0.281 56.022 56.287 0.027 0.000 0.973 33 K CB 0.848 33.359 32.500 0.019 0.000 0.957 33 K HN 0.398 nan 8.250 nan 0.000 0.474 34 V N 5.806 125.782 119.914 0.104 0.000 2.318 34 V HA 0.128 4.261 4.120 0.021 0.000 0.271 34 V C -0.091 176.042 176.094 0.065 0.000 1.030 34 V CA -1.041 61.324 62.300 0.108 0.000 0.844 34 V CB 0.734 32.635 31.823 0.130 0.000 1.015 34 V HN 0.770 nan 8.190 nan 0.000 0.460 35 N N 2.582 121.314 118.700 0.053 0.000 2.503 35 N HA 0.357 5.110 4.740 0.021 0.000 0.267 35 N C -0.092 175.415 175.510 -0.004 0.000 1.214 35 N CA 0.039 53.110 53.050 0.033 0.000 0.959 35 N CB 1.745 40.258 38.487 0.043 0.000 1.142 35 N HN 0.588 nan 8.380 nan 0.000 0.455 36 T N 0.468 114.991 114.554 -0.052 0.000 2.971 36 T HA 0.411 4.773 4.350 0.021 0.000 0.304 36 T C -1.330 173.203 174.700 -0.278 0.000 1.038 36 T CA -0.479 61.505 62.100 -0.193 0.000 1.007 36 T CB 0.794 69.599 68.868 -0.105 0.000 1.055 36 T HN 0.077 nan 8.240 nan 0.000 0.451 37 V N 5.866 125.477 119.914 -0.505 0.000 2.447 37 V HA 0.558 4.691 4.120 0.021 0.000 0.292 37 V C -0.942 174.844 176.094 -0.514 0.000 1.021 37 V CA -0.810 61.183 62.300 -0.511 0.000 0.850 37 V CB 1.011 32.272 31.823 -0.936 0.000 1.005 37 V HN 0.819 nan 8.190 nan 0.000 0.426 38 F N 3.624 123.509 119.950 -0.109 0.000 2.399 38 F HA 0.755 5.293 4.527 0.019 0.000 0.334 38 F C 0.196 175.971 175.800 -0.041 0.000 1.097 38 F CA -0.715 57.259 58.000 -0.043 0.000 1.076 38 F CB 1.898 40.894 39.000 -0.006 0.000 1.162 38 F HN 0.206 nan 8.300 nan 0.000 0.495 39 V N 3.597 123.612 119.914 0.168 0.000 2.888 39 V HA 0.251 4.384 4.120 0.021 0.000 0.309 39 V C 0.322 176.479 176.094 0.105 0.000 1.114 39 V CA -0.962 61.394 62.300 0.094 0.000 0.940 39 V CB 2.289 34.142 31.823 0.051 0.000 1.021 39 V HN 0.670 nan 8.190 nan 0.000 0.426 40 K N 2.388 122.835 120.400 0.078 0.000 2.097 40 K HA 0.077 4.409 4.320 0.021 0.000 0.205 40 K C 0.222 176.851 176.600 0.047 0.000 1.050 40 K CA 1.342 57.671 56.287 0.071 0.000 0.938 40 K CB -0.141 32.392 32.500 0.056 0.000 0.718 40 K HN 0.972 nan 8.250 nan 0.000 0.442 41 D N -4.129 116.290 120.400 0.033 0.000 2.809 41 D HA 0.289 4.941 4.640 0.021 0.000 0.336 41 D C 0.144 176.453 176.300 0.016 0.000 1.367 41 D CA -0.030 53.973 54.000 0.005 0.000 0.815 41 D CB -0.175 40.616 40.800 -0.016 0.000 1.381 41 D HN 0.025 nan 8.370 nan 0.000 0.471 42 G N -0.858 107.945 108.800 0.005 0.000 2.198 42 G HA2 -0.247 3.726 3.960 0.021 0.000 0.257 42 G HA3 -0.247 3.726 3.960 0.021 0.000 0.257 42 G C 0.647 175.567 174.900 0.033 0.000 1.042 42 G CA 0.417 45.526 45.100 0.015 0.000 0.791 42 G HN 0.586 nan 8.290 nan 0.000 0.502 43 L N -0.339 120.905 121.223 0.036 0.000 2.083 43 L HA 0.102 4.455 4.340 0.021 0.000 0.209 43 L C 2.658 179.558 176.870 0.050 0.000 1.083 43 L CA 2.655 57.533 54.840 0.064 0.000 0.752 43 L CB -0.549 41.543 42.059 0.055 0.000 0.899 43 L HN 0.506 nan 8.230 nan 0.000 0.433 44 L N -0.924 120.311 121.223 0.020 0.000 2.093 44 L HA -0.139 4.214 4.340 0.021 0.000 0.208 44 L C 2.228 179.109 176.870 0.018 0.000 1.085 44 L CA 1.510 56.356 54.840 0.009 0.000 0.755 44 L CB -0.541 41.514 42.059 -0.006 0.000 0.904 44 L HN 0.210 nan 8.230 nan 0.000 0.435 45 E N -0.484 119.729 120.200 0.023 0.000 2.072 45 E HA -0.144 4.218 4.350 0.021 0.000 0.191 45 E C 2.348 178.972 176.600 0.041 0.000 0.985 45 E CA 1.007 57.422 56.400 0.025 0.000 0.801 45 E CB -0.274 29.439 29.700 0.021 0.000 0.750 45 E HN 0.355 nan 8.360 nan 0.000 0.452 46 R N 0.304 120.842 120.500 0.064 0.000 2.075 46 R HA -0.067 4.285 4.340 0.021 0.000 0.232 46 R C 2.055 178.416 176.300 0.101 0.000 1.126 46 R CA 1.071 57.229 56.100 0.098 0.000 0.963 46 R CB -0.172 30.214 30.300 0.143 0.000 0.858 46 R HN 0.105 nan 8.270 nan 0.000 0.435 47 V N 0.816 120.773 119.914 0.072 0.000 2.295 47 V HA -0.233 3.900 4.120 0.021 0.000 0.246 47 V C 2.465 178.563 176.094 0.006 0.000 1.049 47 V CA 2.027 64.325 62.300 -0.003 0.000 1.024 47 V CB -0.536 31.252 31.823 -0.059 0.000 0.648 47 V HN 0.286 nan 8.190 nan 0.000 0.447 48 R N 0.735 121.245 120.500 0.016 0.000 2.092 48 R HA -0.038 4.315 4.340 0.021 0.000 0.231 48 R C 2.114 178.424 176.300 0.017 0.000 1.119 48 R CA 1.615 57.725 56.100 0.017 0.000 0.970 48 R CB -0.722 29.586 30.300 0.014 0.000 0.864 48 R HN 0.461 nan 8.270 nan 0.000 0.440 49 A N 0.272 123.106 122.820 0.024 0.000 2.015 49 A HA -0.110 4.222 4.320 0.021 0.000 0.219 49 A C 1.759 179.356 177.584 0.021 0.000 1.163 49 A CA 1.469 53.520 52.037 0.022 0.000 0.646 49 A CB -0.324 18.693 19.000 0.029 0.000 0.806 49 A HN 0.504 nan 8.150 nan 0.000 0.448 50 E N -0.969 119.248 120.200 0.028 0.000 2.299 50 E HA 0.273 4.636 4.350 0.021 0.000 0.193 50 E C 1.368 177.965 176.600 -0.005 0.000 0.998 50 E CA 0.168 56.583 56.400 0.024 0.000 0.851 50 E CB -0.162 29.567 29.700 0.048 0.000 0.795 50 E HN 0.681 nan 8.360 nan 0.000 0.492 51 G N 1.820 110.614 108.800 -0.011 0.000 2.569 51 G HA2 -0.390 3.583 3.960 0.021 0.000 0.259 51 G HA3 -0.390 3.583 3.960 0.021 0.000 0.259 51 G C 0.189 175.020 174.900 -0.115 0.000 1.263 51 G CA 0.257 45.330 45.100 -0.045 0.000 0.928 51 G HN 0.222 nan 8.290 nan 0.000 0.572 52 D N 0.569 120.821 120.400 -0.248 0.000 2.190 52 D HA -0.038 4.615 4.640 0.021 0.000 0.200 52 D C 2.229 178.370 176.300 -0.265 0.000 0.992 52 D CA 1.628 55.324 54.000 -0.507 0.000 0.854 52 D CB 0.058 40.618 40.800 -0.400 0.000 0.936 52 D HN 0.331 nan 8.370 nan 0.000 0.462 53 K N 0.225 120.549 120.400 -0.127 0.000 2.387 53 K HA 0.141 4.473 4.320 0.021 0.000 0.198 53 K C 0.381 176.968 176.600 -0.021 0.000 1.022 53 K CA -0.069 56.183 56.287 -0.058 0.000 1.128 53 K CB 0.367 32.844 32.500 -0.039 0.000 0.853 53 K HN -0.039 nan 8.250 nan 0.000 0.523 54 S N 2.883 118.569 115.700 -0.023 0.000 2.563 54 S HA 0.030 4.512 4.470 0.021 0.000 0.294 54 S C -1.624 172.969 174.600 -0.012 0.000 1.279 54 S CA -0.955 57.238 58.200 -0.012 0.000 1.069 54 S CB 0.667 63.837 63.200 -0.049 0.000 0.828 54 S HN 0.003 nan 8.310 nan 0.000 0.497 55 P HA 0.146 nan 4.420 nan 0.000 0.233 55 P C 0.026 177.319 177.300 -0.013 0.000 1.167 55 P CA 0.266 63.391 63.100 0.042 0.000 0.770 55 P CB -0.136 31.634 31.700 0.116 0.000 0.837 56 A N 0.733 123.423 122.820 -0.216 0.000 2.567 56 A HA -0.030 4.302 4.320 0.021 0.000 0.240 56 A C 1.004 178.478 177.584 -0.184 0.000 1.053 56 A CA 0.685 52.450 52.037 -0.453 0.000 0.755 56 A CB -0.135 18.260 19.000 -1.009 0.000 0.978 56 A HN 0.044 nan 8.150 nan 0.000 0.507 57 D N 1.019 121.363 120.400 -0.093 0.000 2.856 57 D HA 0.158 4.810 4.640 0.021 0.000 0.283 57 D C -0.026 176.249 176.300 -0.041 0.000 1.051 57 D CA 0.962 54.936 54.000 -0.043 0.000 0.965 57 D CB 0.368 41.168 40.800 -0.001 0.000 1.201 57 D HN 0.310 nan 8.370 nan 0.000 0.474 58 V N 2.189 122.087 119.914 -0.026 0.000 2.555 58 V HA 0.408 4.541 4.120 0.021 0.000 0.302 58 V C -0.361 175.735 176.094 0.002 0.000 1.038 58 V CA -0.651 61.645 62.300 -0.008 0.000 0.887 58 V CB 2.382 34.201 31.823 -0.007 0.000 0.991 58 V HN 0.000 nan 8.190 nan 0.000 0.434 59 L N 5.266 126.495 121.223 0.009 0.000 2.325 59 L HA 0.674 5.026 4.340 0.021 0.000 0.281 59 L C -0.480 176.418 176.870 0.046 0.000 1.004 59 L CA -0.225 54.631 54.840 0.027 0.000 0.823 59 L CB 1.648 43.706 42.059 -0.003 0.000 1.236 59 L HN 0.590 nan 8.230 nan 0.000 0.415 60 M N 3.899 123.533 119.600 0.057 0.000 2.253 60 M HA 0.508 5.001 4.480 0.021 0.000 0.314 60 M C -0.417 175.924 176.300 0.069 0.000 1.019 60 M CA -0.209 55.130 55.300 0.065 0.000 0.932 60 M CB 2.152 34.795 32.600 0.071 0.000 1.606 60 M HN 0.739 nan 8.290 nan 0.000 0.430 61 T N 0.946 115.536 114.554 0.061 0.000 2.940 61 T HA 0.652 5.015 4.350 0.021 0.000 0.288 61 T C 0.101 174.859 174.700 0.095 0.000 1.045 61 T CA -0.724 61.413 62.100 0.061 0.000 1.018 61 T CB 1.517 70.391 68.868 0.011 0.000 1.151 61 T HN 0.607 nan 8.240 nan 0.000 0.529 62 V N -1.229 118.767 119.914 0.137 0.000 2.887 62 V HA 0.583 4.715 4.120 0.021 0.000 0.370 62 V C -0.584 175.668 176.094 0.264 0.000 1.322 62 V CA -0.439 61.997 62.300 0.227 0.000 1.267 62 V CB -1.172 30.882 31.823 0.386 0.000 1.344 62 V HN 1.035 nan 8.190 nan 0.000 0.573 63 D N -0.688 119.786 120.400 0.123 0.000 2.787 63 D HA 0.314 4.967 4.640 0.021 0.000 0.215 63 D C 0.255 176.536 176.300 -0.032 0.000 1.246 63 D CA -0.543 53.512 54.000 0.092 0.000 0.798 63 D CB 2.049 42.896 40.800 0.078 0.000 1.649 63 D HN 0.008 nan 8.370 nan 0.000 0.507 64 I N 3.464 123.992 120.570 -0.070 0.000 2.179 64 I HA 0.122 4.304 4.170 0.021 0.000 0.242 64 I C 1.990 177.969 176.117 -0.230 0.000 1.088 64 I CA 2.307 63.472 61.300 -0.226 0.000 1.357 64 I CB -0.529 37.340 38.000 -0.219 0.000 1.051 64 I HN 0.636 nan 8.210 nan 0.000 0.409 65 G N 0.291 109.018 108.800 -0.123 0.000 2.586 65 G HA2 -0.408 3.564 3.960 0.021 0.000 0.218 65 G HA3 -0.408 3.564 3.960 0.021 0.000 0.218 65 G C 1.571 176.398 174.900 -0.122 0.000 1.216 65 G CA 1.433 46.468 45.100 -0.109 0.000 0.786 65 G HN 0.573 nan 8.290 nan 0.000 0.583 66 N N -0.132 118.509 118.700 -0.099 0.000 2.091 66 N HA -0.097 4.656 4.740 0.021 0.000 0.193 66 N C 2.215 177.658 175.510 -0.111 0.000 1.021 66 N CA 0.853 53.849 53.050 -0.090 0.000 0.862 66 N CB -0.176 38.270 38.487 -0.068 0.000 1.018 66 N HN 0.255 nan 8.380 nan 0.000 0.429 67 L N 0.912 122.037 121.223 -0.163 0.000 2.046 67 L HA -0.120 4.233 4.340 0.021 0.000 0.208 67 L C 1.919 178.637 176.870 -0.253 0.000 1.077 67 L CA 1.227 55.938 54.840 -0.215 0.000 0.747 67 L CB -0.110 41.738 42.059 -0.351 0.000 0.896 67 L HN 0.244 nan 8.230 nan 0.000 0.432 68 I N -0.704 119.690 120.570 -0.294 0.000 2.617 68 I HA -0.219 3.963 4.170 0.021 0.000 0.256 68 I C 1.822 177.860 176.117 -0.131 0.000 1.167 68 I CA 0.444 61.598 61.300 -0.244 0.000 1.469 68 I CB -0.277 37.564 38.000 -0.266 0.000 1.098 68 I HN 0.212 nan 8.210 nan 0.000 0.436 69 D N 1.155 121.489 120.400 -0.111 0.000 2.158 69 D HA -0.167 4.486 4.640 0.021 0.000 0.197 69 D C 2.286 178.551 176.300 -0.058 0.000 0.995 69 D CA 1.389 55.345 54.000 -0.073 0.000 0.846 69 D CB -0.165 40.597 40.800 -0.064 0.000 0.941 69 D HN 0.300 nan 8.370 nan 0.000 0.456 70 L N -0.124 121.061 121.223 -0.064 0.000 2.044 70 L HA -0.101 4.252 4.340 0.021 0.000 0.205 70 L C 2.548 179.398 176.870 -0.034 0.000 1.075 70 L CA 0.482 55.296 54.840 -0.043 0.000 0.747 70 L CB -0.466 41.570 42.059 -0.039 0.000 0.903 70 L HN -0.072 nan 8.230 nan 0.000 0.435 71 V N 0.482 120.374 119.914 -0.037 0.000 2.237 71 V HA -0.312 3.821 4.120 0.021 0.000 0.245 71 V C 1.879 177.967 176.094 -0.009 0.000 1.046 71 V CA 2.392 64.691 62.300 -0.003 0.000 1.007 71 V CB -0.816 31.030 31.823 0.038 0.000 0.638 71 V HN 0.515 nan 8.190 nan 0.000 0.445 72 N N 0.235 118.920 118.700 -0.025 0.000 2.512 72 N HA -0.054 4.698 4.740 0.021 0.000 0.183 72 N C 1.644 177.140 175.510 -0.024 0.000 1.073 72 N CA 0.716 53.752 53.050 -0.024 0.000 0.911 72 N CB -0.151 38.316 38.487 -0.035 0.000 0.964 72 N HN 0.546 nan 8.380 nan 0.000 0.447 73 G N -0.109 108.675 108.800 -0.026 0.000 2.920 73 G HA2 0.190 4.163 3.960 0.021 0.000 0.208 73 G HA3 0.190 4.163 3.960 0.021 0.000 0.208 73 G C 1.023 175.915 174.900 -0.014 0.000 1.159 73 G CA 0.361 45.449 45.100 -0.020 0.000 0.784 73 G HN 0.331 nan 8.290 nan 0.000 0.535 74 G N -0.658 108.133 108.800 -0.016 0.000 2.143 74 G HA2 -0.241 3.731 3.960 0.021 0.000 0.249 74 G HA3 -0.241 3.731 3.960 0.021 0.000 0.249 74 G C 1.014 175.901 174.900 -0.022 0.000 0.981 74 G CA 0.846 45.936 45.100 -0.016 0.000 0.665 74 G HN 1.391 nan 8.290 nan 0.000 0.528 75 V N -1.345 118.555 119.914 -0.024 0.000 3.444 75 V HA 0.582 4.714 4.120 0.021 0.000 0.308 75 V C 0.946 177.008 176.094 -0.053 0.000 1.371 75 V CA 1.084 63.365 62.300 -0.030 0.000 1.141 75 V CB -0.310 31.500 31.823 -0.021 0.000 1.037 75 V HN 1.152 nan 8.190 nan 0.000 0.433 76 T N -0.789 113.737 114.554 -0.047 0.000 2.927 76 T HA 0.753 5.116 4.350 0.021 0.000 0.286 76 T C -0.562 174.103 174.700 -0.058 0.000 1.040 76 T CA -0.487 61.588 62.100 -0.042 0.000 1.010 76 T CB 2.318 71.186 68.868 -0.001 0.000 1.177 76 T HN 0.735 nan 8.240 nan 0.000 0.546 77 Q N -0.132 119.642 119.800 -0.045 0.000 2.456 77 Q HA 0.560 4.913 4.340 0.021 0.000 0.283 77 Q C -1.260 174.731 176.000 -0.014 0.000 1.084 77 Q CA -1.280 54.496 55.803 -0.045 0.000 0.801 77 Q CB 1.880 30.576 28.738 -0.070 0.000 1.434 77 Q HN 0.583 nan 8.270 nan 0.000 0.419 78 K N 1.057 121.447 120.400 -0.017 0.000 2.295 78 K HA 0.325 4.658 4.320 0.021 0.000 0.270 78 K C -0.534 176.076 176.600 0.017 0.000 1.011 78 K CA -0.053 56.228 56.287 -0.010 0.000 0.953 78 K CB 0.552 33.037 32.500 -0.025 0.000 0.956 78 K HN 0.439 nan 8.250 nan 0.000 0.477 79 I N 2.483 123.084 120.570 0.051 0.000 2.412 79 I HA 0.100 4.282 4.170 0.021 0.000 0.296 79 I C -0.567 175.605 176.117 0.093 0.000 0.987 79 I CA -0.687 60.674 61.300 0.102 0.000 1.180 79 I CB 1.681 39.823 38.000 0.237 0.000 1.340 79 I HN 0.373 nan 8.210 nan 0.000 0.455 80 Q N 4.553 124.388 119.800 0.058 0.000 2.413 80 Q HA 0.510 4.863 4.340 0.021 0.000 0.258 80 Q C -0.767 175.250 176.000 0.029 0.000 1.037 80 Q CA -0.335 55.492 55.803 0.041 0.000 0.764 80 Q CB 1.797 30.548 28.738 0.021 0.000 1.217 80 Q HN 0.530 nan 8.270 nan 0.000 0.490 81 S N 1.830 117.546 115.700 0.026 0.000 2.706 81 S HA 0.121 4.604 4.470 0.021 0.000 0.270 81 S C 0.277 174.860 174.600 -0.028 0.000 1.163 81 S CA -0.514 57.677 58.200 -0.015 0.000 1.042 81 S CB 1.134 64.297 63.200 -0.061 0.000 1.079 81 S HN 0.736 nan 8.310 nan 0.000 0.474 82 Q N 2.979 122.767 119.800 -0.020 0.000 2.181 82 Q HA -0.120 4.232 4.340 0.021 0.000 0.205 82 Q C 1.256 177.233 176.000 -0.039 0.000 0.980 82 Q CA 2.447 58.238 55.803 -0.020 0.000 0.862 82 Q CB -0.221 28.510 28.738 -0.012 0.000 0.905 82 Q HN 0.846 nan 8.270 nan 0.000 0.429 83 T N 0.931 115.452 114.554 -0.056 0.000 2.701 83 T HA -0.078 4.285 4.350 0.021 0.000 0.263 83 T C 1.777 176.404 174.700 -0.122 0.000 1.040 83 T CA 1.155 63.213 62.100 -0.071 0.000 1.147 83 T CB -0.162 68.671 68.868 -0.058 0.000 0.865 83 T HN 0.237 nan 8.240 nan 0.000 0.426 84 L N 0.774 121.868 121.223 -0.214 0.000 2.083 84 L HA -0.103 4.249 4.340 0.021 0.000 0.209 84 L C 2.465 179.188 176.870 -0.245 0.000 1.083 84 L CA 1.365 55.955 54.840 -0.415 0.000 0.752 84 L CB -0.470 41.038 42.059 -0.919 0.000 0.899 84 L HN 0.254 nan 8.230 nan 0.000 0.433 85 D N -0.521 119.823 120.400 -0.093 0.000 2.144 85 D HA -0.177 4.475 4.640 0.021 0.000 0.199 85 D C 2.262 178.564 176.300 0.002 0.000 0.984 85 D CA 1.400 55.417 54.000 0.029 0.000 0.834 85 D CB 0.181 41.000 40.800 0.032 0.000 0.955 85 D HN 0.299 nan 8.370 nan 0.000 0.465 86 S N -1.198 114.487 115.700 -0.025 0.000 2.425 86 S HA -0.025 4.458 4.470 0.021 0.000 0.225 86 S C 2.019 176.605 174.600 -0.024 0.000 1.024 86 S CA 0.552 58.739 58.200 -0.020 0.000 0.951 86 S CB -0.111 63.076 63.200 -0.022 0.000 0.796 86 S HN 0.124 nan 8.310 nan 0.000 0.498 87 V N 1.591 121.480 119.914 -0.041 0.000 2.379 87 V HA 0.145 4.277 4.120 0.021 0.000 0.243 87 V C 1.021 177.100 176.094 -0.025 0.000 1.035 87 V CA 0.615 62.891 62.300 -0.040 0.000 1.035 87 V CB -0.259 31.527 31.823 -0.062 0.000 0.673 87 V HN 0.403 nan 8.190 nan 0.000 0.457 88 V N 2.652 122.555 119.914 -0.018 0.000 2.455 88 V HA 0.216 4.349 4.120 0.021 0.000 0.273 88 V C -2.193 173.923 176.094 0.037 0.000 1.045 88 V CA -1.593 60.725 62.300 0.031 0.000 0.976 88 V CB 0.508 32.403 31.823 0.121 0.000 0.993 88 V HN 0.344 nan 8.190 nan 0.000 0.475 89 P HA 0.056 nan 4.420 nan 0.000 0.265 89 P C 0.577 177.871 177.300 -0.011 0.000 1.187 89 P CA 0.117 63.222 63.100 0.007 0.000 0.766 89 P CB 0.695 32.402 31.700 0.011 0.000 0.820 90 A N 3.654 126.459 122.820 -0.026 0.000 2.121 90 A HA -0.163 4.170 4.320 0.021 0.000 0.218 90 A C 1.556 179.097 177.584 -0.072 0.000 1.154 90 A CA 1.284 53.285 52.037 -0.061 0.000 0.679 90 A CB -0.985 17.985 19.000 -0.050 0.000 0.795 90 A HN 0.693 nan 8.150 nan 0.000 0.458 91 N N -0.289 118.394 118.700 -0.030 0.000 2.461 91 N HA 0.048 4.801 4.740 0.021 0.000 0.188 91 N C 0.439 175.968 175.510 0.031 0.000 1.134 91 N CA 0.402 53.451 53.050 -0.002 0.000 0.878 91 N CB -0.079 38.419 38.487 0.018 0.000 0.972 91 N HN 0.453 nan 8.380 nan 0.000 0.456 92 L N 0.521 121.746 121.223 0.003 0.000 3.255 92 L HA 0.366 4.718 4.340 0.021 0.000 0.293 92 L C -0.258 176.574 176.870 -0.062 0.000 1.302 92 L CA -0.473 54.418 54.840 0.086 0.000 0.977 92 L CB 0.097 42.217 42.059 0.101 0.000 1.390 92 L HN 0.162 nan 8.230 nan 0.000 0.588 93 R N -2.063 118.120 120.500 -0.529 0.000 2.716 93 R HA 0.753 5.105 4.340 0.021 0.000 0.271 93 R C -0.449 174.779 176.300 -1.786 0.000 1.028 93 R CA -0.822 54.568 56.100 -1.182 0.000 0.883 93 R CB 0.751 30.674 30.300 -0.628 0.000 1.250 93 R HN -0.061 nan 8.270 nan 0.000 0.465 94 G N 0.035 107.495 108.800 -2.233 0.000 2.425 94 G HA2 0.534 4.506 3.960 0.021 0.000 0.302 94 G HA3 0.534 4.506 3.960 0.021 0.000 0.302 94 G C -0.272 174.182 174.900 -0.743 0.000 1.159 94 G CA -0.589 43.627 45.100 -1.474 0.000 0.865 94 G HN 0.764 nan 8.290 nan 0.000 0.515 95 A N 0.660 123.238 122.820 -0.404 0.000 2.531 95 A HA 0.366 4.699 4.320 0.021 0.000 0.236 95 A C 0.884 178.331 177.584 -0.228 0.000 1.062 95 A CA 0.568 52.456 52.037 -0.249 0.000 0.760 95 A CB -0.278 18.637 19.000 -0.142 0.000 0.995 95 A HN 0.996 nan 8.150 nan 0.000 0.501 96 E N 0.346 120.444 120.200 -0.171 0.000 2.328 96 E HA -0.249 4.113 4.350 0.021 0.000 0.233 96 E C 0.883 177.400 176.600 -0.140 0.000 1.219 96 E CA 0.941 57.269 56.400 -0.120 0.000 0.717 96 E CB -1.910 27.742 29.700 -0.079 0.000 1.210 96 E HN 2.171 nan 8.360 nan 0.000 0.381 97 G N -0.064 108.586 108.800 -0.250 0.000 2.246 97 G HA2 -0.390 3.583 3.960 0.021 0.000 0.273 97 G HA3 -0.390 3.583 3.960 0.021 0.000 0.273 97 G C 0.803 175.532 174.900 -0.285 0.000 1.055 97 G CA 0.834 45.756 45.100 -0.297 0.000 0.851 97 G HN 0.745 nan 8.290 nan 0.000 0.500 98 S N -1.318 114.173 115.700 -0.349 0.000 2.436 98 S HA 0.307 4.789 4.470 0.021 0.000 0.228 98 S C 0.948 175.537 174.600 -0.019 0.000 1.014 98 S CA 1.003 59.117 58.200 -0.144 0.000 0.950 98 S CB -0.129 63.036 63.200 -0.058 0.000 0.784 98 S HN 1.650 nan 8.310 nan 0.000 0.504 99 W N -1.808 119.311 121.300 -0.301 0.000 3.153 99 W HA 0.640 5.317 4.660 0.027 0.000 0.316 99 W C -2.526 173.743 176.519 -0.417 0.000 1.255 99 W CA -1.508 55.704 57.345 -0.222 0.000 1.192 99 W CB 0.238 29.630 29.460 -0.112 0.000 1.400 99 W HN -0.062 nan 8.180 nan 0.000 0.568 100 Y N 1.188 121.670 120.300 0.303 0.000 2.457 100 Y HA 0.582 5.145 4.550 0.021 0.000 0.343 100 Y C 0.552 176.623 175.900 0.283 0.000 0.994 100 Y CA -0.974 57.216 58.100 0.151 0.000 1.031 100 Y CB 2.301 40.778 38.460 0.027 0.000 1.246 100 Y HN 0.624 nan 8.280 nan 0.000 0.449 101 A N 3.168 126.234 122.820 0.410 0.000 2.388 101 A HA 0.468 4.800 4.320 0.021 0.000 0.257 101 A C 0.175 177.824 177.584 0.108 0.000 1.095 101 A CA -0.063 52.124 52.037 0.250 0.000 0.791 101 A CB 0.302 19.430 19.000 0.214 0.000 1.029 101 A HN 0.996 nan 8.150 nan 0.000 0.489 102 L N 1.403 122.618 121.223 -0.014 0.000 2.609 102 L HA 0.181 4.534 4.340 0.021 0.000 0.230 102 L C 0.867 177.450 176.870 -0.479 0.000 1.064 102 L CA 0.808 55.538 54.840 -0.184 0.000 0.873 102 L CB 0.114 42.092 42.059 -0.135 0.000 1.139 102 L HN 0.834 nan 8.230 nan 0.000 0.490 103 S N -0.810 114.653 115.700 -0.395 0.000 2.607 103 S HA 0.711 5.193 4.470 0.021 0.000 0.273 103 S C -1.031 173.491 174.600 -0.130 0.000 1.148 103 S CA -0.804 57.158 58.200 -0.397 0.000 0.833 103 S CB 2.085 64.905 63.200 -0.633 0.000 1.130 103 S HN -0.022 nan 8.310 nan 0.000 0.470 104 L N 1.275 122.488 121.223 -0.017 0.000 2.319 104 L HA 0.802 5.154 4.340 0.021 0.000 0.267 104 L C -0.090 176.912 176.870 0.220 0.000 1.011 104 L CA -0.846 54.064 54.840 0.118 0.000 0.818 104 L CB 1.700 43.867 42.059 0.179 0.000 1.316 104 L HN 0.883 nan 8.230 nan 0.000 0.432 105 R N 0.125 120.778 120.500 0.256 0.000 2.680 105 R HA 0.553 4.906 4.340 0.021 0.000 0.269 105 R C -2.272 174.214 176.300 0.309 0.000 1.026 105 R CA -0.886 55.410 56.100 0.326 0.000 0.889 105 R CB 1.939 32.377 30.300 0.231 0.000 1.241 105 R HN 0.554 nan 8.270 nan 0.000 0.463 106 D N 0.961 121.590 120.400 0.382 0.000 2.481 106 D HA 0.296 4.948 4.640 0.021 0.000 0.244 106 D C -0.801 175.629 176.300 0.216 0.000 1.057 106 D CA -0.923 53.227 54.000 0.250 0.000 0.848 106 D CB 2.084 43.036 40.800 0.253 0.000 1.388 106 D HN 0.458 nan 8.370 nan 0.000 0.475 107 R N 1.246 121.899 120.500 0.255 0.000 2.202 107 R HA 0.500 4.853 4.340 0.021 0.000 0.334 107 R C -0.122 176.332 176.300 0.257 0.000 1.036 107 R CA -0.544 55.703 56.100 0.246 0.000 0.878 107 R CB 0.529 31.033 30.300 0.339 0.000 1.067 107 R HN 0.479 nan 8.270 nan 0.000 0.457 108 V N 1.745 121.735 119.914 0.126 0.000 3.182 108 V HA 0.621 4.753 4.120 0.021 0.000 0.311 108 V C -1.072 174.999 176.094 -0.040 0.000 1.221 108 V CA -1.291 61.039 62.300 0.049 0.000 1.060 108 V CB 1.562 33.402 31.823 0.027 0.000 1.164 108 V HN 0.551 nan 8.190 nan 0.000 0.466 109 L N 1.501 122.646 121.223 -0.131 0.000 2.272 109 L HA 0.560 4.912 4.340 0.021 0.000 0.289 109 L C -0.997 175.837 176.870 -0.061 0.000 1.032 109 L CA -0.219 54.477 54.840 -0.239 0.000 0.810 109 L CB 0.745 42.463 42.059 -0.569 0.000 1.205 109 L HN 0.664 nan 8.230 nan 0.000 0.422 110 Y N 4.638 124.775 120.300 -0.273 0.000 2.377 110 Y HA 0.444 5.009 4.550 0.025 0.000 0.330 110 Y C 0.108 175.851 175.900 -0.260 0.000 1.108 110 Y CA -0.760 57.199 58.100 -0.235 0.000 1.308 110 Y CB 1.039 39.389 38.460 -0.183 0.000 1.216 110 Y HN 0.245 nan 8.280 nan 0.000 0.518 111 V N 3.423 123.282 119.914 -0.091 0.000 2.709 111 V HA 0.187 4.319 4.120 0.021 0.000 0.308 111 V C 0.004 176.051 176.094 -0.078 0.000 1.062 111 V CA -1.547 60.677 62.300 -0.126 0.000 0.901 111 V CB 1.979 33.709 31.823 -0.156 0.000 1.003 111 V HN 0.555 nan 8.190 nan 0.000 0.425 112 E N 3.882 124.051 120.200 -0.052 0.000 2.558 112 E HA -0.070 4.292 4.350 0.021 0.000 0.255 112 E C 1.215 177.805 176.600 -0.018 0.000 0.968 112 E CA 0.147 56.532 56.400 -0.024 0.000 0.939 112 E CB 0.794 30.493 29.700 -0.001 0.000 0.921 112 E HN 0.804 nan 8.360 nan 0.000 0.477 113 K N 3.781 124.171 120.400 -0.016 0.000 2.218 113 K HA -0.186 4.147 4.320 0.021 0.000 0.205 113 K C 0.347 176.950 176.600 0.004 0.000 1.046 113 K CA 1.615 57.896 56.287 -0.009 0.000 0.933 113 K CB 0.204 32.702 32.500 -0.004 0.000 0.728 113 K HN 0.233 nan 8.250 nan 0.000 0.454 114 D N 0.483 120.889 120.400 0.011 0.000 2.369 114 D HA 0.089 4.741 4.640 0.021 0.000 0.211 114 D C -0.182 176.136 176.300 0.030 0.000 1.077 114 D CA -0.184 53.827 54.000 0.019 0.000 0.842 114 D CB 0.164 40.975 40.800 0.018 0.000 0.947 114 D HN 0.093 nan 8.370 nan 0.000 0.509 115 L N 1.294 122.539 121.223 0.036 0.000 2.410 115 L HA 0.102 4.455 4.340 0.021 0.000 0.273 115 L C 0.228 177.139 176.870 0.067 0.000 1.152 115 L CA -0.173 54.706 54.840 0.064 0.000 0.855 115 L CB 0.593 42.703 42.059 0.085 0.000 1.129 115 L HN -0.392 nan 8.230 nan 0.000 0.463 116 K N 4.686 125.133 120.400 0.078 0.000 2.336 116 K HA 0.461 4.794 4.320 0.021 0.000 0.290 116 K C -1.291 175.379 176.600 0.118 0.000 1.067 116 K CA 0.314 56.647 56.287 0.078 0.000 0.962 116 K CB -0.056 32.482 32.500 0.062 0.000 1.008 116 K HN 0.456 nan 8.250 nan 0.000 0.467 117 L N 3.607 124.892 121.223 0.103 0.000 2.973 117 L HA 0.210 4.562 4.340 0.021 0.000 0.254 117 L C -0.687 176.234 176.870 0.084 0.000 0.947 117 L CA 0.130 55.050 54.840 0.132 0.000 1.064 117 L CB 1.710 43.864 42.059 0.159 0.000 1.534 117 L HN 0.509 nan 8.230 nan 0.000 0.504 118 D N 0.247 120.699 120.400 0.087 0.000 2.338 118 D HA 0.212 4.864 4.640 0.021 0.000 0.208 118 D C 0.278 176.618 176.300 0.067 0.000 0.997 118 D CA 1.273 55.310 54.000 0.062 0.000 0.880 118 D CB 0.624 41.456 40.800 0.054 0.000 0.980 118 D HN 0.554 nan 8.370 nan 0.000 0.509 119 S N -1.153 114.608 115.700 0.102 0.000 2.599 119 S HA 0.727 5.210 4.470 0.021 0.000 0.287 119 S C -0.956 173.775 174.600 0.218 0.000 1.105 119 S CA -0.908 57.355 58.200 0.105 0.000 0.899 119 S CB 2.255 65.494 63.200 0.065 0.000 1.100 119 S HN -0.017 nan 8.310 nan 0.000 0.482 120 F N 0.184 120.088 119.950 -0.078 0.000 2.635 120 F HA 0.532 5.070 4.527 0.018 0.000 0.314 120 F C -0.946 174.747 175.800 -0.178 0.000 1.119 120 F CA -0.547 57.386 58.000 -0.113 0.000 1.000 120 F CB 1.868 40.760 39.000 -0.180 0.000 1.278 120 F HN 0.732 nan 8.300 nan 0.000 0.446 121 R N 4.044 124.280 120.500 -0.440 0.000 2.604 121 R HA 0.348 4.700 4.340 0.021 0.000 0.287 121 R C 0.136 176.212 176.300 -0.375 0.000 0.970 121 R CA -0.723 55.177 56.100 -0.334 0.000 0.946 121 R CB 1.188 31.368 30.300 -0.201 0.000 1.127 121 R HN 0.742 nan 8.270 nan 0.000 0.473 122 Y N 0.893 121.070 120.300 -0.205 0.000 2.241 122 Y HA -0.222 4.342 4.550 0.023 0.000 0.286 122 Y C 2.406 178.387 175.900 0.135 0.000 1.166 122 Y CA 1.811 59.846 58.100 -0.108 0.000 1.203 122 Y CB -0.135 38.017 38.460 -0.515 0.000 0.977 122 Y HN 0.924 nan 8.280 nan 0.000 0.529 123 G N -0.386 108.504 108.800 0.150 0.000 2.448 123 G HA2 -0.239 3.733 3.960 0.021 0.000 0.219 123 G HA3 -0.239 3.733 3.960 0.021 0.000 0.219 123 G C 1.202 176.277 174.900 0.292 0.000 1.127 123 G CA 1.176 46.454 45.100 0.297 0.000 0.766 123 G HN 0.300 nan 8.290 nan 0.000 0.552 124 D N 0.050 120.405 120.400 -0.076 0.000 2.265 124 D HA -0.085 4.567 4.640 0.021 0.000 0.208 124 D C 2.218 178.535 176.300 0.027 0.000 0.977 124 D CA 0.353 54.199 54.000 -0.257 0.000 0.871 124 D CB -0.083 40.072 40.800 -1.075 0.000 0.925 124 D HN 0.266 nan 8.370 nan 0.000 0.485 125 L N 0.289 121.638 121.223 0.211 0.000 2.362 125 L HA 0.002 4.355 4.340 0.021 0.000 0.219 125 L C 1.923 178.819 176.870 0.042 0.000 1.134 125 L CA 0.840 55.829 54.840 0.249 0.000 0.807 125 L CB -0.194 42.065 42.059 0.333 0.000 0.927 125 L HN -0.068 nan 8.230 nan 0.000 0.447 126 A N -2.007 120.813 122.820 -0.000 0.000 2.178 126 A HA -0.013 4.319 4.320 0.021 0.000 0.211 126 A C 0.911 178.537 177.584 0.070 0.000 1.157 126 A CA -0.050 51.937 52.037 -0.082 0.000 0.780 126 A CB -0.465 18.480 19.000 -0.091 0.000 0.828 126 A HN 0.361 nan 8.150 nan 0.000 0.476 127 D N 0.420 120.928 120.400 0.180 0.000 2.450 127 D HA 0.107 4.759 4.640 0.021 0.000 0.247 127 D C -1.643 174.726 176.300 0.115 0.000 1.162 127 D CA -1.566 52.526 54.000 0.154 0.000 0.879 127 D CB 1.146 42.056 40.800 0.182 0.000 1.163 127 D HN -0.006 nan 8.370 nan 0.000 0.472 128 P HA -0.206 nan 4.420 nan 0.000 0.218 128 P C 1.116 178.380 177.300 -0.060 0.000 1.146 128 P CA 1.773 64.869 63.100 -0.006 0.000 0.820 128 P CB 0.054 31.741 31.700 -0.023 0.000 0.778 129 K N -1.466 118.836 120.400 -0.163 0.000 2.280 129 K HA -0.144 4.188 4.320 0.021 0.000 0.202 129 K C 1.139 177.469 176.600 -0.451 0.000 1.047 129 K CA 1.193 57.268 56.287 -0.352 0.000 0.942 129 K CB -1.065 31.138 32.500 -0.496 0.000 0.739 129 K HN 0.223 nan 8.250 nan 0.000 0.457 130 W N 2.355 123.666 121.300 0.018 0.000 3.388 130 W HA 0.238 4.910 4.660 0.020 0.000 0.324 130 W C -0.013 176.498 176.519 -0.014 0.000 1.250 130 W CA -0.938 56.418 57.345 0.018 0.000 1.809 130 W CB 0.349 29.843 29.460 0.056 0.000 1.083 130 W HN -0.089 nan 8.180 nan 0.000 0.685 131 K N 0.754 121.216 120.400 0.103 0.000 2.447 131 K HA 0.209 4.541 4.320 0.021 0.000 0.281 131 K C 1.312 177.938 176.600 0.043 0.000 1.031 131 K CA 1.086 57.403 56.287 0.050 0.000 1.019 131 K CB 0.312 32.813 32.500 0.003 0.000 0.918 131 K HN 0.233 nan 8.250 nan 0.000 0.476 132 G N 3.524 112.338 108.800 0.024 0.000 2.155 132 G HA2 -0.307 3.666 3.960 0.021 0.000 0.257 132 G HA3 -0.307 3.666 3.960 0.021 0.000 0.257 132 G C 0.436 175.355 174.900 0.031 0.000 0.983 132 G CA 0.829 45.934 45.100 0.009 0.000 0.676 132 G HN 0.732 nan 8.290 nan 0.000 0.528 133 K N -0.940 119.508 120.400 0.081 0.000 2.402 133 K HA 0.417 4.750 4.320 0.021 0.000 0.204 133 K C 0.355 176.985 176.600 0.049 0.000 1.056 133 K CA 0.014 56.368 56.287 0.113 0.000 1.069 133 K CB 1.501 34.164 32.500 0.272 0.000 0.888 133 K HN 0.231 nan 8.250 nan 0.000 0.546 134 V N 1.273 121.188 119.914 0.001 0.000 2.435 134 V HA 0.248 4.381 4.120 0.021 0.000 0.290 134 V C -0.223 175.819 176.094 -0.088 0.000 1.030 134 V CA -0.922 61.337 62.300 -0.068 0.000 0.881 134 V CB 1.509 33.289 31.823 -0.071 0.000 0.983 134 V HN 0.157 nan 8.190 nan 0.000 0.445 135 c N 5.664 124.197 118.600 -0.111 0.000 2.411 135 c HA 0.815 5.398 4.570 0.021 0.000 0.330 135 c C -0.083 173.938 174.090 -0.115 0.000 1.224 135 c CA -0.597 55.663 56.329 -0.114 0.000 1.770 135 c CB 0.646 43.079 42.510 -0.128 0.000 2.297 135 c HN 0.895 nan 8.230 nan 0.000 0.507 136 I N 2.294 122.815 120.570 -0.081 0.000 2.882 136 I HA 0.400 4.583 4.170 0.021 0.000 0.298 136 I C -0.229 175.880 176.117 -0.014 0.000 1.462 136 I CA -0.489 60.788 61.300 -0.038 0.000 1.000 136 I CB 1.494 39.538 38.000 0.073 0.000 1.340 136 I HN 0.892 nan 8.210 nan 0.000 0.462 137 R N 3.637 124.124 120.500 -0.021 0.000 2.747 137 R HA 0.334 4.686 4.340 0.021 0.000 0.278 137 R C 0.095 176.447 176.300 0.086 0.000 1.153 137 R CA -0.276 55.817 56.100 -0.012 0.000 1.206 137 R CB 0.451 30.703 30.300 -0.082 0.000 1.161 137 R HN 0.565 nan 8.270 nan 0.000 0.589 138 S N -0.868 114.882 115.700 0.083 0.000 2.642 138 S HA -0.036 4.447 4.470 0.021 0.000 0.308 138 S C 1.415 176.105 174.600 0.151 0.000 1.255 138 S CA 0.252 58.537 58.200 0.141 0.000 1.057 138 S CB 0.188 63.452 63.200 0.107 0.000 0.785 138 S HN 0.704 nan 8.310 nan 0.000 0.500 139 G N 3.241 112.144 108.800 0.171 0.000 2.509 139 G HA2 -0.096 3.877 3.960 0.021 0.000 0.218 139 G HA3 -0.096 3.877 3.960 0.021 0.000 0.218 139 G C 1.179 176.022 174.900 -0.095 0.000 1.124 139 G CA 0.202 45.193 45.100 -0.182 0.000 0.776 139 G HN 0.730 nan 8.290 nan 0.000 0.547 140 Q N -0.116 119.690 119.800 0.011 0.000 2.392 140 Q HA 0.042 4.395 4.340 0.021 0.000 0.203 140 Q C 0.392 176.393 176.000 0.002 0.000 0.917 140 Q CA -0.195 55.609 55.803 0.002 0.000 0.939 140 Q CB -0.026 28.722 28.738 0.016 0.000 1.063 140 Q HN 0.612 nan 8.270 nan 0.000 0.516 141 H N 1.843 120.890 119.070 -0.038 0.000 2.848 141 H HA 0.008 4.576 4.556 0.020 0.000 0.341 141 H C -1.649 173.636 175.328 -0.071 0.000 1.060 141 H CA -1.334 54.669 56.048 -0.075 0.000 1.444 141 H CB 1.472 31.179 29.762 -0.092 0.000 1.446 141 H HN -0.161 nan 8.280 nan 0.000 0.583 142 P HA -0.192 nan 4.420 nan 0.000 0.217 142 P C 0.990 178.343 177.300 0.088 0.000 1.151 142 P CA 1.578 64.537 63.100 -0.235 0.000 0.849 142 P CB -0.155 31.336 31.700 -0.349 0.000 0.787 143 Y N -0.880 119.583 120.300 0.273 0.000 2.151 143 Y HA -0.242 4.322 4.550 0.023 0.000 0.284 143 Y C 2.295 178.304 175.900 0.181 0.000 1.166 143 Y CA 0.440 58.717 58.100 0.294 0.000 1.163 143 Y CB -0.718 37.953 38.460 0.352 0.000 0.974 143 Y HN 0.042 nan 8.280 nan 0.000 0.511 144 N N -0.436 118.438 118.700 0.290 0.000 2.173 144 N HA -0.111 4.641 4.740 0.021 0.000 0.184 144 N C 2.036 177.560 175.510 0.025 0.000 1.025 144 N CA 1.962 55.083 53.050 0.119 0.000 0.852 144 N CB -0.785 37.743 38.487 0.069 0.000 0.998 144 N HN 0.405 nan 8.380 nan 0.000 0.427 145 T N -0.382 114.182 114.554 0.016 0.000 2.720 145 T HA -0.051 4.311 4.350 0.021 0.000 0.268 145 T C 2.070 176.762 174.700 -0.013 0.000 1.037 145 T CA 1.419 63.507 62.100 -0.020 0.000 1.144 145 T CB -0.479 68.372 68.868 -0.029 0.000 0.864 145 T HN 0.164 nan 8.240 nan 0.000 0.444 146 A N 1.611 124.453 122.820 0.036 0.000 1.908 146 A HA 0.066 4.398 4.320 0.021 0.000 0.218 146 A C 2.352 179.894 177.584 -0.070 0.000 1.181 146 A CA 1.731 53.810 52.037 0.070 0.000 0.627 146 A CB -0.970 18.156 19.000 0.210 0.000 0.818 146 A HN 0.491 nan 8.150 nan 0.000 0.445 147 L N -0.066 121.010 121.223 -0.244 0.000 2.017 147 L HA -0.106 4.246 4.340 0.021 0.000 0.208 147 L C 2.390 179.047 176.870 -0.356 0.000 1.073 147 L CA 1.992 56.463 54.840 -0.615 0.000 0.745 147 L CB -0.517 41.273 42.059 -0.450 0.000 0.894 147 L HN 0.152 nan 8.230 nan 0.000 0.432 148 V N 0.235 120.027 119.914 -0.203 0.000 2.392 148 V HA -0.314 3.818 4.120 0.021 0.000 0.249 148 V C 2.798 178.790 176.094 -0.170 0.000 1.059 148 V CA 1.657 63.861 62.300 -0.160 0.000 1.051 148 V CB -1.492 30.291 31.823 -0.067 0.000 0.658 148 V HN 0.622 nan 8.190 nan 0.000 0.455 149 A N -0.052 122.693 122.820 -0.124 0.000 1.930 149 A HA -0.062 4.270 4.320 0.021 0.000 0.217 149 A C 2.428 179.882 177.584 -0.217 0.000 1.175 149 A CA 1.926 53.912 52.037 -0.085 0.000 0.627 149 A CB -0.704 18.310 19.000 0.023 0.000 0.815 149 A HN 0.566 nan 8.150 nan 0.000 0.443 150 A N -0.699 121.976 122.820 -0.241 0.000 1.933 150 A HA -0.119 4.213 4.320 0.021 0.000 0.218 150 A C 2.260 179.481 177.584 -0.605 0.000 1.175 150 A CA 1.827 53.631 52.037 -0.388 0.000 0.628 150 A CB -0.511 18.349 19.000 -0.235 0.000 0.814 150 A HN 0.597 nan 8.150 nan 0.000 0.444 151 M N -0.386 118.925 119.600 -0.481 0.000 2.159 151 M HA -0.094 4.398 4.480 0.021 0.000 0.263 151 M C 1.841 177.911 176.300 -0.383 0.000 1.063 151 M CA 1.644 56.691 55.300 -0.421 0.000 1.110 151 M CB -0.332 32.051 32.600 -0.361 0.000 1.374 151 M HN 0.448 nan 8.290 nan 0.000 0.411 152 I N 0.303 120.634 120.570 -0.399 0.000 2.163 152 I HA -0.270 3.913 4.170 0.021 0.000 0.243 152 I C 2.607 178.292 176.117 -0.720 0.000 1.085 152 I CA 1.306 62.339 61.300 -0.446 0.000 1.347 152 I CB -0.816 36.965 38.000 -0.366 0.000 1.044 152 I HN 0.371 nan 8.210 nan 0.000 0.408 153 A N -0.006 122.192 122.820 -1.037 0.000 1.978 153 A HA -0.251 4.081 4.320 0.021 0.000 0.220 153 A C 2.008 179.202 177.584 -0.649 0.000 1.170 153 A CA 1.857 53.270 52.037 -1.041 0.000 0.636 153 A CB -0.958 17.521 19.000 -0.868 0.000 0.810 153 A HN 0.503 nan 8.150 nan 0.000 0.448 154 H N -1.558 117.225 119.070 -0.479 0.000 2.399 154 H HA 0.048 4.616 4.556 0.020 0.000 0.300 154 H C 0.816 176.000 175.328 -0.240 0.000 1.048 154 H CA 1.107 56.939 56.048 -0.359 0.000 1.370 154 H CB 0.370 29.845 29.762 -0.479 0.000 1.428 154 H HN 0.407 nan 8.280 nan 0.000 0.534 155 D N -0.910 119.418 120.400 -0.121 0.000 2.474 155 D HA 0.214 4.867 4.640 0.021 0.000 0.213 155 D C 0.734 176.985 176.300 -0.081 0.000 1.120 155 D CA 0.844 54.798 54.000 -0.076 0.000 0.836 155 D CB 1.307 42.072 40.800 -0.058 0.000 1.019 155 D HN 0.449 nan 8.370 nan 0.000 0.507 156 G N 0.920 109.641 108.800 -0.133 0.000 2.730 156 G HA2 -0.043 3.930 3.960 0.021 0.000 0.686 156 G HA3 -0.043 3.930 3.960 0.021 0.000 0.686 156 G C 0.835 175.692 174.900 -0.072 0.000 1.343 156 G CA -0.284 44.759 45.100 -0.095 0.000 0.826 156 G HN 0.238 nan 8.290 nan 0.000 0.582 157 A N -0.452 122.346 122.820 -0.037 0.000 2.015 157 A HA 0.112 4.445 4.320 0.021 0.000 0.219 157 A C 2.037 179.631 177.584 0.017 0.000 1.163 157 A CA 2.285 54.318 52.037 -0.007 0.000 0.646 157 A CB -0.294 18.715 19.000 0.015 0.000 0.806 157 A HN 0.908 nan 8.150 nan 0.000 0.448 158 E N -0.146 120.064 120.200 0.017 0.000 2.046 158 E HA -0.081 4.282 4.350 0.021 0.000 0.190 158 E C 2.175 178.805 176.600 0.050 0.000 0.982 158 E CA 0.860 57.279 56.400 0.033 0.000 0.800 158 E CB -0.180 29.536 29.700 0.026 0.000 0.756 158 E HN 0.537 nan 8.360 nan 0.000 0.449 159 A N 0.170 123.015 122.820 0.041 0.000 1.969 159 A HA -0.116 4.217 4.320 0.021 0.000 0.218 159 A C 2.275 179.924 177.584 0.107 0.000 1.169 159 A CA 1.742 53.817 52.037 0.065 0.000 0.635 159 A CB -0.584 18.437 19.000 0.035 0.000 0.810 159 A HN 0.262 nan 8.150 nan 0.000 0.445 160 T N -0.729 113.867 114.554 0.071 0.000 2.812 160 T HA -0.096 4.266 4.350 0.021 0.000 0.264 160 T C 1.860 176.682 174.700 0.204 0.000 1.042 160 T CA 1.279 63.441 62.100 0.103 0.000 1.140 160 T CB -0.158 68.708 68.868 -0.003 0.000 0.870 160 T HN 0.669 nan 8.240 nan 0.000 0.445 161 E N 1.152 121.433 120.200 0.136 0.000 2.085 161 E HA -0.210 4.153 4.350 0.021 0.000 0.194 161 E C 2.238 178.934 176.600 0.160 0.000 0.994 161 E CA 1.167 57.649 56.400 0.137 0.000 0.801 161 E CB -0.051 29.703 29.700 0.090 0.000 0.743 161 E HN 0.381 nan 8.360 nan 0.000 0.453 162 K N -0.233 120.260 120.400 0.154 0.000 2.057 162 K HA -0.206 4.127 4.320 0.021 0.000 0.207 162 K C 1.929 178.650 176.600 0.202 0.000 1.049 162 K CA 1.650 58.026 56.287 0.147 0.000 0.931 162 K CB -0.394 32.181 32.500 0.125 0.000 0.714 162 K HN 0.232 nan 8.250 nan 0.000 0.440 163 W N 1.420 122.761 121.300 0.068 0.000 2.355 163 W HA -0.156 4.509 4.660 0.008 0.000 0.309 163 W C 1.462 178.058 176.519 0.128 0.000 1.206 163 W CA 1.378 58.776 57.345 0.089 0.000 1.284 163 W CB -0.253 29.258 29.460 0.085 0.000 1.145 163 W HN 0.016 nan 8.180 nan 0.000 0.502 164 L N 0.490 121.902 121.223 0.316 0.000 2.042 164 L HA -0.258 4.094 4.340 0.021 0.000 0.210 164 L C 2.748 179.703 176.870 0.142 0.000 1.076 164 L CA 1.786 56.753 54.840 0.212 0.000 0.749 164 L CB -0.872 41.356 42.059 0.282 0.000 0.893 164 L HN -0.033 nan 8.230 nan 0.000 0.432 165 R N -0.372 120.189 120.500 0.101 0.000 2.081 165 R HA -0.110 4.242 4.340 0.021 0.000 0.235 165 R C 2.366 178.646 176.300 -0.032 0.000 1.131 165 R CA 1.285 57.409 56.100 0.040 0.000 0.960 165 R CB -0.736 29.593 30.300 0.049 0.000 0.856 165 R HN 0.451 nan 8.270 nan 0.000 0.436 166 G N 0.500 109.269 108.800 -0.052 0.000 2.402 166 G HA2 -0.196 3.777 3.960 0.021 0.000 0.216 166 G HA3 -0.196 3.777 3.960 0.021 0.000 0.216 166 G C 1.486 176.285 174.900 -0.167 0.000 1.162 166 G CA 0.592 45.639 45.100 -0.088 0.000 0.777 166 G HN 0.110 nan 8.290 nan 0.000 0.539 167 V N 0.927 120.655 119.914 -0.310 0.000 2.295 167 V HA -0.179 3.953 4.120 0.021 0.000 0.246 167 V C 2.681 178.618 176.094 -0.263 0.000 1.049 167 V CA 2.296 64.396 62.300 -0.335 0.000 1.024 167 V CB -0.433 31.065 31.823 -0.541 0.000 0.648 167 V HN 0.442 nan 8.190 nan 0.000 0.447 168 K N 0.304 120.524 120.400 -0.299 0.000 2.103 168 K HA -0.193 4.140 4.320 0.021 0.000 0.207 168 K C 2.093 178.534 176.600 -0.264 0.000 1.048 168 K CA 1.652 57.665 56.287 -0.457 0.000 0.930 168 K CB -0.295 31.971 32.500 -0.390 0.000 0.716 168 K HN 0.445 nan 8.250 nan 0.000 0.444 169 A N 0.912 123.634 122.820 -0.163 0.000 2.014 169 A HA -0.102 4.231 4.320 0.021 0.000 0.218 169 A C 1.464 178.997 177.584 -0.085 0.000 1.163 169 A CA 1.433 53.407 52.037 -0.105 0.000 0.652 169 A CB -0.464 18.496 19.000 -0.066 0.000 0.808 169 A HN 0.508 nan 8.150 nan 0.000 0.449 170 N N -0.505 118.142 118.700 -0.089 0.000 2.463 170 N HA 0.154 4.907 4.740 0.021 0.000 0.181 170 N C -0.251 175.226 175.510 -0.055 0.000 1.078 170 N CA -0.321 52.708 53.050 -0.035 0.000 0.902 170 N CB -0.034 38.461 38.487 0.014 0.000 0.970 170 N HN 0.389 nan 8.380 nan 0.000 0.451 171 L N 0.930 122.079 121.223 -0.124 0.000 2.490 171 L HA 0.033 4.385 4.340 0.021 0.000 0.274 171 L C 1.357 178.172 176.870 -0.093 0.000 1.201 171 L CA -0.421 54.338 54.840 -0.135 0.000 0.869 171 L CB 0.728 42.655 42.059 -0.220 0.000 1.123 171 L HN 0.142 nan 8.230 nan 0.000 0.484 172 A N 3.754 126.529 122.820 -0.075 0.000 2.030 172 A HA 0.080 4.412 4.320 0.021 0.000 0.215 172 A C 0.774 178.317 177.584 -0.068 0.000 1.164 172 A CA 0.672 52.674 52.037 -0.058 0.000 0.697 172 A CB 0.041 19.015 19.000 -0.045 0.000 0.827 172 A HN 0.842 nan 8.150 nan 0.000 0.457 173 R N -1.866 118.584 120.500 -0.083 0.000 2.795 173 R HA 0.535 4.888 4.340 0.021 0.000 0.268 173 R C -0.742 175.500 176.300 -0.097 0.000 1.041 173 R CA -0.973 55.079 56.100 -0.081 0.000 0.927 173 R CB 0.323 30.579 30.300 -0.073 0.000 1.235 173 R HN -0.059 nan 8.270 nan 0.000 0.463 174 K N 0.395 120.744 120.400 -0.084 0.000 2.561 174 K HA 0.123 4.456 4.320 0.021 0.000 0.280 174 K C -0.228 176.325 176.600 -0.077 0.000 0.975 174 K CA 0.850 57.087 56.287 -0.084 0.000 1.024 174 K CB 0.352 32.819 32.500 -0.055 0.000 0.883 174 K HN 0.701 nan 8.250 nan 0.000 0.496 175 A N 2.641 125.415 122.820 -0.076 0.000 2.545 175 A HA 0.418 4.750 4.320 0.021 0.000 0.297 175 A C -0.157 177.443 177.584 0.027 0.000 1.340 175 A CA 0.448 52.485 52.037 -0.000 0.000 1.016 175 A CB -0.360 18.701 19.000 0.103 0.000 1.122 175 A HN 0.726 nan 8.150 nan 0.000 0.537 176 A N 1.780 124.597 122.820 -0.006 0.000 2.493 176 A HA 0.955 5.288 4.320 0.021 0.000 0.300 176 A C 0.420 177.978 177.584 -0.044 0.000 1.152 176 A CA 0.183 52.213 52.037 -0.011 0.000 0.643 176 A CB -0.006 18.986 19.000 -0.013 0.000 1.316 176 A HN 2.677 nan 8.150 nan 0.000 0.469 177 G N -1.585 107.188 108.800 -0.046 0.000 2.632 177 G HA2 0.451 4.423 3.960 0.021 0.000 0.224 177 G HA3 0.451 4.423 3.960 0.021 0.000 0.224 177 G C 0.563 175.403 174.900 -0.100 0.000 1.341 177 G CA 0.234 45.292 45.100 -0.069 0.000 0.880 177 G HN 2.341 nan 8.290 nan 0.000 0.566 178 G N -2.186 106.538 108.800 -0.128 0.000 2.705 178 G HA2 0.542 4.514 3.960 0.021 0.000 0.299 178 G HA3 0.542 4.514 3.960 0.021 0.000 0.299 178 G C 0.427 175.187 174.900 -0.233 0.000 1.315 178 G CA 0.869 45.856 45.100 -0.188 0.000 1.045 178 G HN 0.564 nan 8.290 nan 0.000 0.517 179 D N -0.777 119.425 120.400 -0.329 0.000 2.178 179 D HA -0.041 4.612 4.640 0.021 0.000 0.202 179 D C 2.546 178.685 176.300 -0.269 0.000 0.974 179 D CA 0.668 54.455 54.000 -0.355 0.000 0.841 179 D CB 0.110 40.645 40.800 -0.441 0.000 0.953 179 D HN 0.319 nan 8.370 nan 0.000 0.478 180 R N 0.348 120.688 120.500 -0.267 0.000 2.115 180 R HA -0.085 4.267 4.340 0.021 0.000 0.230 180 R C 1.311 177.531 176.300 -0.133 0.000 1.111 180 R CA 1.038 57.136 56.100 -0.004 0.000 0.976 180 R CB 0.006 30.411 30.300 0.175 0.000 0.870 180 R HN 0.160 nan 8.270 nan 0.000 0.445 181 D N 0.057 120.308 120.400 -0.248 0.000 2.311 181 D HA -0.121 4.531 4.640 0.021 0.000 0.212 181 D C 1.757 177.858 176.300 -0.331 0.000 0.972 181 D CA 0.812 54.580 54.000 -0.387 0.000 0.887 181 D CB -0.001 40.649 40.800 -0.250 0.000 0.915 181 D HN 0.066 nan 8.370 nan 0.000 0.497 182 V N 1.365 121.150 119.914 -0.215 0.000 2.307 182 V HA -0.222 3.911 4.120 0.021 0.000 0.245 182 V C 2.593 178.650 176.094 -0.060 0.000 1.045 182 V CA 1.784 63.990 62.300 -0.156 0.000 1.024 182 V CB -0.769 30.893 31.823 -0.268 0.000 0.651 182 V HN 0.199 nan 8.190 nan 0.000 0.449 183 A N 0.041 122.902 122.820 0.068 0.000 1.877 183 A HA -0.256 4.076 4.320 0.021 0.000 0.216 183 A C 2.400 179.816 177.584 -0.280 0.000 1.186 183 A CA 2.051 54.090 52.037 0.002 0.000 0.620 183 A CB -0.631 18.417 19.000 0.080 0.000 0.822 183 A HN 0.472 nan 8.150 nan 0.000 0.443 184 R N -0.284 119.737 120.500 -0.798 0.000 2.115 184 R HA -0.235 4.118 4.340 0.021 0.000 0.239 184 R C 1.339 177.308 176.300 -0.551 0.000 1.133 184 R CA 2.315 57.630 56.100 -1.308 0.000 0.935 184 R CB -0.481 28.744 30.300 -1.792 0.000 0.853 184 R HN 0.449 nan 8.270 nan 0.000 0.433 185 D N -0.049 120.118 120.400 -0.389 0.000 2.224 185 D HA -0.056 4.596 4.640 0.021 0.000 0.205 185 D C 1.902 178.115 176.300 -0.145 0.000 0.965 185 D CA 0.832 54.697 54.000 -0.225 0.000 0.852 185 D CB -0.038 40.649 40.800 -0.189 0.000 0.947 185 D HN 0.366 nan 8.370 nan 0.000 0.494 186 I N 0.289 120.780 120.570 -0.132 0.000 2.202 186 I HA -0.223 3.959 4.170 0.021 0.000 0.242 186 I C 2.289 178.372 176.117 -0.057 0.000 1.091 186 I CA 0.513 61.768 61.300 -0.074 0.000 1.368 186 I CB -0.104 37.868 38.000 -0.047 0.000 1.058 186 I HN 0.009 nan 8.210 nan 0.000 0.410 187 L N 1.168 122.351 121.223 -0.067 0.000 2.042 187 L HA -0.108 4.245 4.340 0.021 0.000 0.210 187 L C 2.231 179.089 176.870 -0.020 0.000 1.076 187 L CA 2.147 56.977 54.840 -0.017 0.000 0.749 187 L CB -0.957 41.128 42.059 0.043 0.000 0.893 187 L HN 0.182 nan 8.230 nan 0.000 0.432 188 G N -1.676 107.089 108.800 -0.058 0.000 2.679 188 G HA2 0.161 4.134 3.960 0.021 0.000 0.212 188 G HA3 0.161 4.134 3.960 0.021 0.000 0.212 188 G C 1.197 176.078 174.900 -0.031 0.000 1.137 188 G CA 0.425 45.501 45.100 -0.041 0.000 0.787 188 G HN 0.938 nan 8.290 nan 0.000 0.534 189 G N -0.135 108.645 108.800 -0.033 0.000 2.136 189 G HA2 -0.297 3.676 3.960 0.021 0.000 0.242 189 G HA3 -0.297 3.676 3.960 0.021 0.000 0.242 189 G C 1.121 176.006 174.900 -0.025 0.000 0.989 189 G CA 0.440 45.528 45.100 -0.020 0.000 0.682 189 G HN 0.434 nan 8.290 nan 0.000 0.522 190 I N 0.006 120.550 120.570 -0.043 0.000 2.286 190 I HA 0.024 4.206 4.170 0.021 0.000 0.245 190 I C 1.757 177.853 176.117 -0.036 0.000 1.104 190 I CA 1.629 62.903 61.300 -0.045 0.000 1.397 190 I CB -0.214 37.746 38.000 -0.066 0.000 1.072 190 I HN 0.623 nan 8.210 nan 0.000 0.417 191 c N -1.853 116.722 118.600 -0.042 0.000 3.080 191 c HA 0.481 5.064 4.570 0.021 0.000 0.307 191 c C 0.622 174.701 174.090 -0.018 0.000 1.311 191 c CA -0.815 55.497 56.329 -0.028 0.000 1.533 191 c CB 1.850 44.325 42.510 -0.058 0.000 1.970 191 c HN 0.207 nan 8.230 nan 0.000 0.467 192 D N 0.340 120.744 120.400 0.007 0.000 2.380 192 D HA 0.232 4.884 4.640 0.021 0.000 0.212 192 D C 0.643 176.894 176.300 -0.083 0.000 1.021 192 D CA 0.956 54.963 54.000 0.011 0.000 0.884 192 D CB 0.487 41.364 40.800 0.129 0.000 1.001 192 D HN 0.831 nan 8.370 nan 0.000 0.506 193 I N -3.453 117.019 120.570 -0.163 0.000 3.191 193 I HA 0.798 4.980 4.170 0.021 0.000 0.313 193 I C -0.601 175.369 176.117 -0.246 0.000 1.193 193 I CA -1.066 60.056 61.300 -0.296 0.000 0.968 193 I CB 2.699 40.316 38.000 -0.638 0.000 1.262 193 I HN -0.099 nan 8.210 nan 0.000 0.456 194 G N 2.438 111.076 108.800 -0.269 0.000 2.519 194 G HA2 0.458 4.431 3.960 0.021 0.000 0.292 194 G HA3 0.458 4.431 3.960 0.021 0.000 0.292 194 G C -1.894 172.827 174.900 -0.298 0.000 1.507 194 G CA -0.920 44.032 45.100 -0.247 0.000 0.806 194 G HN 0.675 nan 8.290 nan 0.000 0.523 195 L N 0.892 121.984 121.223 -0.217 0.000 2.305 195 L HA 0.698 5.051 4.340 0.021 0.000 0.281 195 L C 0.645 177.321 176.870 -0.324 0.000 1.085 195 L CA -0.023 54.713 54.840 -0.173 0.000 0.813 195 L CB 1.218 43.299 42.059 0.036 0.000 1.157 195 L HN 1.000 nan 8.230 nan 0.000 0.436 196 A N 3.161 125.736 122.820 -0.408 0.000 2.544 196 A HA 0.451 4.784 4.320 0.021 0.000 0.291 196 A C -1.502 175.957 177.584 -0.208 0.000 1.055 196 A CA -0.874 50.879 52.037 -0.474 0.000 0.651 196 A CB 0.979 19.330 19.000 -1.083 0.000 1.296 196 A HN 0.554 nan 8.150 nan 0.000 0.431 197 N N 0.761 119.402 118.700 -0.098 0.000 2.497 197 N HA 0.443 5.196 4.740 0.021 0.000 0.271 197 N C 1.175 176.660 175.510 -0.041 0.000 1.142 197 N CA 0.546 53.515 53.050 -0.135 0.000 0.965 197 N CB 1.626 39.794 38.487 -0.531 0.000 1.077 197 N HN 0.839 nan 8.380 nan 0.000 0.462 198 A N 2.792 125.634 122.820 0.035 0.000 2.015 198 A HA -0.181 4.151 4.320 0.021 0.000 0.219 198 A C 1.594 179.233 177.584 0.091 0.000 1.163 198 A CA 1.065 53.143 52.037 0.068 0.000 0.646 198 A CB -0.871 18.191 19.000 0.103 0.000 0.806 198 A HN 0.824 nan 8.150 nan 0.000 0.448 199 Y N -2.418 117.915 120.300 0.055 0.000 2.256 199 Y HA -0.219 4.342 4.550 0.019 0.000 0.288 199 Y C 1.961 177.885 175.900 0.040 0.000 1.155 199 Y CA 1.196 59.302 58.100 0.009 0.000 1.203 199 Y CB -1.066 37.311 38.460 -0.138 0.000 0.980 199 Y HN 0.319 nan 8.280 nan 0.000 0.530 200 Y N 0.451 120.638 120.300 -0.189 0.000 2.224 200 Y HA -0.179 4.382 4.550 0.020 0.000 0.289 200 Y C 2.584 178.504 175.900 0.034 0.000 1.146 200 Y CA 1.335 59.428 58.100 -0.012 0.000 1.182 200 Y CB -0.484 37.942 38.460 -0.057 0.000 0.983 200 Y HN 0.053 nan 8.280 nan 0.000 0.524 201 V N -0.293 119.674 119.914 0.089 0.000 2.332 201 V HA -0.304 3.828 4.120 0.021 0.000 0.248 201 V C 2.509 178.624 176.094 0.034 0.000 1.055 201 V CA 2.011 64.280 62.300 -0.051 0.000 1.038 201 V CB -1.441 30.235 31.823 -0.244 0.000 0.651 201 V HN 0.593 nan 8.190 nan 0.000 0.450 202 G N -1.620 107.226 108.800 0.076 0.000 2.408 202 G HA2 -0.269 3.704 3.960 0.021 0.000 0.217 202 G HA3 -0.269 3.704 3.960 0.021 0.000 0.217 202 G C 1.561 175.956 174.900 -0.843 0.000 1.150 202 G CA 0.836 45.778 45.100 -0.264 0.000 0.776 202 G HN 0.565 nan 8.290 nan 0.000 0.542 203 H N 0.082 118.841 119.070 -0.519 0.000 2.357 203 H HA 0.088 4.657 4.556 0.022 0.000 0.301 203 H C 2.664 177.883 175.328 -0.181 0.000 1.082 203 H CA 1.423 57.271 56.048 -0.333 0.000 1.342 203 H CB 0.066 29.889 29.762 0.101 0.000 1.389 203 H HN 0.311 nan 8.280 nan 0.000 0.511 204 M N 0.178 119.799 119.600 0.034 0.000 2.132 204 M HA -0.128 4.365 4.480 0.021 0.000 0.263 204 M C 2.272 178.528 176.300 -0.072 0.000 1.065 204 M CA 1.368 56.676 55.300 0.013 0.000 1.122 204 M CB -0.054 32.599 32.600 0.089 0.000 1.365 204 M HN 0.053 nan 8.290 nan 0.000 0.411 205 K N 0.049 120.389 120.400 -0.099 0.000 2.362 205 K HA -0.038 4.294 4.320 0.021 0.000 0.200 205 K C 1.069 177.597 176.600 -0.119 0.000 1.046 205 K CA 0.667 56.901 56.287 -0.088 0.000 0.952 205 K CB -0.121 32.347 32.500 -0.052 0.000 0.753 205 K HN 0.384 nan 8.250 nan 0.000 0.466 206 N N 0.430 119.010 118.700 -0.200 0.000 2.280 206 N HA 0.058 4.811 4.740 0.021 0.000 0.192 206 N C -0.023 175.410 175.510 -0.128 0.000 1.109 206 N CA -0.013 52.941 53.050 -0.160 0.000 0.855 206 N CB 0.623 38.993 38.487 -0.195 0.000 0.974 206 N HN 0.066 nan 8.380 nan 0.000 0.482 207 A N 1.206 123.948 122.820 -0.131 0.000 2.406 207 A HA 0.019 4.352 4.320 0.021 0.000 0.243 207 A C 0.588 178.122 177.584 -0.082 0.000 1.082 207 A CA -0.287 51.687 52.037 -0.104 0.000 0.786 207 A CB 0.287 19.226 19.000 -0.102 0.000 1.029 207 A HN 0.309 nan 8.150 nan 0.000 0.495 208 E N 1.130 121.287 120.200 -0.071 0.000 2.694 208 E HA 0.020 4.382 4.350 0.021 0.000 0.250 208 E C -2.149 174.412 176.600 -0.066 0.000 0.963 208 E CA -1.080 55.285 56.400 -0.059 0.000 0.949 208 E CB 0.088 29.756 29.700 -0.053 0.000 0.911 208 E HN 0.282 nan 8.360 nan 0.000 0.500 209 P HA 0.015 nan 4.420 nan 0.000 0.265 209 P C 0.439 177.709 177.300 -0.050 0.000 1.193 209 P CA 1.078 64.149 63.100 -0.048 0.000 0.765 209 P CB 0.784 32.463 31.700 -0.034 0.000 0.823 210 G N 1.458 110.226 108.800 -0.053 0.000 2.268 210 G HA2 -0.234 3.739 3.960 0.021 0.000 0.240 210 G HA3 -0.234 3.739 3.960 0.021 0.000 0.240 210 G C 0.385 175.239 174.900 -0.076 0.000 1.010 210 G CA 0.316 45.385 45.100 -0.052 0.000 0.618 210 G HN 0.794 nan 8.290 nan 0.000 0.516 211 T N -0.506 113.985 114.554 -0.106 0.000 2.860 211 T HA 0.490 4.853 4.350 0.021 0.000 0.299 211 T C 1.043 175.598 174.700 -0.243 0.000 1.045 211 T CA 0.422 62.428 62.100 -0.157 0.000 1.071 211 T CB 1.350 70.117 68.868 -0.169 0.000 0.985 211 T HN -0.003 nan 8.240 nan 0.000 0.537 212 D N 1.602 121.802 120.400 -0.334 0.000 2.116 212 D HA -0.145 4.507 4.640 0.021 0.000 0.193 212 D C 2.401 178.033 176.300 -1.114 0.000 0.998 212 D CA 1.902 55.550 54.000 -0.587 0.000 0.836 212 D CB -0.902 39.565 40.800 -0.555 0.000 0.951 212 D HN 0.777 nan 8.370 nan 0.000 0.449 213 A N 0.866 123.077 122.820 -1.015 0.000 1.917 213 A HA -0.266 4.067 4.320 0.021 0.000 0.219 213 A C 2.189 179.558 177.584 -0.358 0.000 1.182 213 A CA 2.234 53.803 52.037 -0.781 0.000 0.633 213 A CB -0.496 18.263 19.000 -0.402 0.000 0.819 213 A HN 0.081 nan 8.150 nan 0.000 0.448 214 R N 0.156 120.498 120.500 -0.264 0.000 2.073 214 R HA -0.061 4.292 4.340 0.021 0.000 0.234 214 R C 2.006 178.262 176.300 -0.073 0.000 1.134 214 R CA 2.119 58.140 56.100 -0.132 0.000 0.952 214 R CB -0.509 29.726 30.300 -0.108 0.000 0.850 214 R HN 0.597 nan 8.270 nan 0.000 0.433 215 K N -0.928 119.419 120.400 -0.089 0.000 2.057 215 K HA -0.156 4.176 4.320 0.021 0.000 0.207 215 K C 1.959 178.664 176.600 0.175 0.000 1.049 215 K CA 1.557 57.863 56.287 0.030 0.000 0.931 215 K CB -0.301 32.226 32.500 0.046 0.000 0.714 215 K HN 0.191 nan 8.250 nan 0.000 0.440 216 W N 0.543 121.829 121.300 -0.024 0.000 2.317 216 W HA -0.096 4.577 4.660 0.022 0.000 0.318 216 W C 2.392 178.874 176.519 -0.061 0.000 1.227 216 W CA 1.251 58.577 57.345 -0.032 0.000 1.269 216 W CB -1.604 27.844 29.460 -0.020 0.000 1.155 216 W HN 0.234 nan 8.180 nan 0.000 0.484 217 G N 0.137 109.032 108.800 0.158 0.000 2.440 217 G HA2 -0.239 3.733 3.960 0.021 0.000 0.218 217 G HA3 -0.239 3.733 3.960 0.021 0.000 0.218 217 G C 1.132 176.036 174.900 0.006 0.000 1.154 217 G CA 1.388 46.508 45.100 0.034 0.000 0.767 217 G HN 0.169 nan 8.290 nan 0.000 0.552 218 D N 0.685 121.098 120.400 0.022 0.000 2.363 218 D HA 0.127 4.780 4.640 0.021 0.000 0.220 218 D C 2.493 178.802 176.300 0.016 0.000 0.994 218 D CA 0.738 54.745 54.000 0.012 0.000 0.890 218 D CB 0.067 40.873 40.800 0.010 0.000 0.906 218 D HN 0.348 nan 8.370 nan 0.000 0.530 219 A N 0.646 123.483 122.820 0.028 0.000 2.119 219 A HA 0.126 4.459 4.320 0.021 0.000 0.216 219 A C 1.260 178.835 177.584 -0.015 0.000 1.152 219 A CA 0.278 52.327 52.037 0.019 0.000 0.708 219 A CB -0.237 18.788 19.000 0.042 0.000 0.805 219 A HN 0.353 nan 8.150 nan 0.000 0.460 220 I N -3.199 117.343 120.570 -0.047 0.000 3.002 220 I HA 0.668 4.851 4.170 0.021 0.000 0.310 220 I C -0.759 175.294 176.117 -0.106 0.000 1.087 220 I CA -1.328 59.914 61.300 -0.098 0.000 1.017 220 I CB 2.313 40.200 38.000 -0.188 0.000 1.226 220 I HN 0.117 nan 8.210 nan 0.000 0.443 221 K N 2.267 122.594 120.400 -0.122 0.000 2.395 221 K HA 0.780 5.112 4.320 0.021 0.000 0.245 221 K C -1.739 174.735 176.600 -0.210 0.000 1.017 221 K CA -0.937 55.282 56.287 -0.113 0.000 0.852 221 K CB 2.394 34.868 32.500 -0.044 0.000 1.311 221 K HN 0.457 nan 8.250 nan 0.000 0.452 222 V N 1.707 121.461 119.914 -0.266 0.000 2.427 222 V HA 0.339 4.471 4.120 0.021 0.000 0.286 222 V C -0.859 175.120 176.094 -0.192 0.000 1.034 222 V CA -0.724 61.357 62.300 -0.364 0.000 0.893 222 V CB 1.567 32.867 31.823 -0.872 0.000 0.982 222 V HN 0.555 nan 8.190 nan 0.000 0.452 223 V N 6.124 125.935 119.914 -0.172 0.000 2.487 223 V HA 0.487 4.620 4.120 0.021 0.000 0.298 223 V C 0.024 176.041 176.094 -0.128 0.000 1.028 223 V CA -0.868 61.354 62.300 -0.129 0.000 0.860 223 V CB 1.902 33.633 31.823 -0.153 0.000 0.991 223 V HN 0.773 nan 8.190 nan 0.000 0.427 224 R N 5.216 125.672 120.500 -0.074 0.000 2.196 224 R HA 0.400 4.752 4.340 0.021 0.000 0.340 224 R C -2.540 173.677 176.300 -0.138 0.000 1.043 224 R CA -1.523 54.534 56.100 -0.073 0.000 0.883 224 R CB 1.248 31.547 30.300 -0.003 0.000 1.078 224 R HN 0.454 nan 8.270 nan 0.000 0.462 225 P HA 0.103 nan 4.420 nan 0.000 0.276 225 P C -0.344 176.638 177.300 -0.530 0.000 1.252 225 P CA -0.352 62.436 63.100 -0.521 0.000 0.802 225 P CB 0.920 31.997 31.700 -1.040 0.000 1.035 226 T N -2.478 111.860 114.554 -0.361 0.000 2.930 226 T HA 0.624 4.986 4.350 0.021 0.000 0.290 226 T C -0.464 174.178 174.700 -0.097 0.000 1.052 226 T CA -0.703 61.325 62.100 -0.120 0.000 1.017 226 T CB 0.504 69.358 68.868 -0.023 0.000 1.137 226 T HN 0.042 nan 8.240 nan 0.000 0.511 227 F N 1.442 121.469 119.950 0.128 0.000 2.427 227 F HA 0.568 5.105 4.527 0.017 0.000 0.352 227 F C 1.392 177.120 175.800 -0.119 0.000 1.100 227 F CA -0.596 57.382 58.000 -0.038 0.000 1.191 227 F CB 0.621 39.407 39.000 -0.357 0.000 1.128 227 F HN 0.958 nan 8.300 nan 0.000 0.533 234 G N -0.257 108.652 108.800 0.181 0.000 3.140 234 G HA2 0.739 4.711 3.960 0.021 0.000 0.271 234 G HA3 0.739 4.711 3.960 0.021 0.000 0.271 234 G C -0.366 174.677 174.900 0.238 0.000 1.370 234 G CA -0.506 44.691 45.100 0.161 0.000 1.014 234 G HN 0.667 nan 8.290 nan 0.000 0.541 235 T N 0.833 115.498 114.554 0.186 0.000 2.884 235 T HA 0.189 4.551 4.350 0.021 0.000 0.298 235 T C 0.207 175.098 174.700 0.318 0.000 0.998 235 T CA -0.019 62.228 62.100 0.245 0.000 1.124 235 T CB 0.366 69.317 68.868 0.137 0.000 0.931 235 T HN 0.465 nan 8.240 nan 0.000 0.531 236 H N 3.164 122.420 119.070 0.310 0.000 2.929 236 H HA 0.350 4.920 4.556 0.023 0.000 0.317 236 H C -0.400 175.041 175.328 0.187 0.000 1.031 236 H CA -0.246 55.944 56.048 0.236 0.000 1.466 236 H CB 0.367 30.154 29.762 0.042 0.000 1.482 236 H HN 0.423 nan 8.280 nan 0.000 0.561 237 V N 3.746 123.420 119.914 -0.400 0.000 2.680 237 V HA 0.466 4.598 4.120 0.021 0.000 0.309 237 V C -0.556 175.299 176.094 -0.399 0.000 1.052 237 V CA -1.071 61.063 62.300 -0.276 0.000 0.908 237 V CB 1.897 33.682 31.823 -0.063 0.000 1.001 237 V HN 0.771 nan 8.190 nan 0.000 0.431 238 N N 2.009 120.598 118.700 -0.184 0.000 2.966 238 N HA 0.712 5.465 4.740 0.021 0.000 0.314 238 N C -0.946 174.578 175.510 0.025 0.000 1.397 238 N CA -0.425 52.593 53.050 -0.053 0.000 0.776 238 N CB 2.187 40.712 38.487 0.063 0.000 1.576 238 N HN 1.072 nan 8.380 nan 0.000 0.592 239 I N -2.242 118.355 120.570 0.044 0.000 3.042 239 I HA 0.608 4.791 4.170 0.021 0.000 0.310 239 I C -0.184 175.957 176.117 0.040 0.000 1.117 239 I CA -0.892 60.429 61.300 0.036 0.000 1.003 239 I CB 2.031 40.059 38.000 0.047 0.000 1.228 239 I HN 0.443 nan 8.210 nan 0.000 0.443 240 S N 2.163 117.863 115.700 0.000 0.000 2.525 240 S HA 0.920 5.402 4.470 0.021 0.000 0.290 240 S C -0.242 174.375 174.600 0.028 0.000 1.152 240 S CA -0.108 58.105 58.200 0.020 0.000 1.072 240 S CB 1.220 64.419 63.200 -0.001 0.000 1.027 240 S HN 1.277 nan 8.310 nan 0.000 0.500 241 G N 0.448 109.283 108.800 0.059 0.000 2.690 241 G HA2 0.798 4.771 3.960 0.021 0.000 0.291 241 G HA3 0.798 4.771 3.960 0.021 0.000 0.291 241 G C -1.342 173.625 174.900 0.111 0.000 1.403 241 G CA -0.499 44.665 45.100 0.106 0.000 0.864 241 G HN 1.306 nan 8.290 nan 0.000 0.480 242 A N -0.901 122.021 122.820 0.170 0.000 2.539 242 A HA 1.027 5.360 4.320 0.021 0.000 0.296 242 A C -0.335 177.364 177.584 0.192 0.000 1.073 242 A CA -0.002 52.122 52.037 0.144 0.000 0.700 242 A CB 1.716 20.787 19.000 0.119 0.000 1.296 242 A HN 2.303 nan 8.150 nan 0.000 0.405 243 A N 0.404 123.302 122.820 0.130 0.000 2.469 243 A HA 0.755 5.087 4.320 0.021 0.000 0.299 243 A C -0.936 176.688 177.584 0.066 0.000 1.098 243 A CA -0.518 51.594 52.037 0.125 0.000 0.737 243 A CB 1.275 20.340 19.000 0.108 0.000 1.312 243 A HN 1.324 nan 8.150 nan 0.000 0.414 244 V N 1.542 121.489 119.914 0.055 0.000 2.465 244 V HA 0.525 4.658 4.120 0.021 0.000 0.279 244 V C 1.018 177.100 176.094 -0.019 0.000 1.045 244 V CA -0.069 62.240 62.300 0.015 0.000 0.938 244 V CB 1.056 32.892 31.823 0.021 0.000 0.986 244 V HN 1.232 nan 8.190 nan 0.000 0.467 245 A N 4.099 126.889 122.820 -0.051 0.000 2.483 245 A HA 0.524 4.857 4.320 0.021 0.000 0.238 245 A C 1.609 179.137 177.584 -0.093 0.000 1.070 245 A CA 0.419 52.408 52.037 -0.081 0.000 0.770 245 A CB 0.245 19.170 19.000 -0.125 0.000 1.008 245 A HN 1.347 nan 8.150 nan 0.000 0.497 246 A N 1.089 123.828 122.820 -0.134 0.000 1.917 246 A HA -0.152 4.181 4.320 0.021 0.000 0.219 246 A C 1.349 178.674 177.584 -0.432 0.000 1.182 246 A CA 1.776 53.644 52.037 -0.280 0.000 0.633 246 A CB -0.632 18.164 19.000 -0.340 0.000 0.819 246 A HN 0.857 nan 8.150 nan 0.000 0.448 247 H N -0.959 118.086 119.070 -0.041 0.000 2.472 247 H HA 0.472 5.040 4.556 0.020 0.000 0.287 247 H C 0.542 175.847 175.328 -0.037 0.000 1.112 247 H CA -0.061 55.967 56.048 -0.034 0.000 1.021 247 H CB -0.651 29.091 29.762 -0.032 0.000 1.635 247 H HN 0.495 nan 8.280 nan 0.000 0.559 248 A N 3.299 126.124 122.820 0.008 0.000 2.563 248 A HA 0.012 4.344 4.320 0.021 0.000 0.256 248 A C -0.841 176.755 177.584 0.021 0.000 1.056 248 A CA -0.704 51.333 52.037 -0.001 0.000 0.775 248 A CB 0.305 19.294 19.000 -0.017 0.000 0.973 248 A HN 0.217 nan 8.150 nan 0.000 0.516 249 P HA -0.049 nan 4.420 nan 0.000 0.229 249 P C 0.017 177.333 177.300 0.026 0.000 1.160 249 P CA 0.948 64.065 63.100 0.028 0.000 0.777 249 P CB 0.206 31.923 31.700 0.028 0.000 0.814 250 N N 0.259 118.974 118.700 0.024 0.000 2.696 250 N HA 0.075 4.828 4.740 0.021 0.000 0.308 250 N C 1.038 176.564 175.510 0.026 0.000 1.915 250 N CA -0.233 52.835 53.050 0.029 0.000 0.906 250 N CB 0.999 39.509 38.487 0.039 0.000 1.284 250 N HN 0.150 nan 8.380 nan 0.000 0.488 251 K N 1.387 121.798 120.400 0.019 0.000 2.044 251 K HA -0.150 4.182 4.320 0.021 0.000 0.210 251 K C 1.872 178.486 176.600 0.022 0.000 1.049 251 K CA 1.692 57.989 56.287 0.015 0.000 0.927 251 K CB 0.124 32.630 32.500 0.010 0.000 0.713 251 K HN 0.252 nan 8.250 nan 0.000 0.443 252 A N 1.428 124.264 122.820 0.028 0.000 1.877 252 A HA -0.193 4.139 4.320 0.021 0.000 0.216 252 A C 1.814 179.429 177.584 0.052 0.000 1.186 252 A CA 1.898 53.956 52.037 0.035 0.000 0.620 252 A CB -0.708 18.312 19.000 0.034 0.000 0.822 252 A HN 0.418 nan 8.150 nan 0.000 0.443 253 N N 0.418 119.156 118.700 0.064 0.000 2.244 253 N HA -0.064 4.689 4.740 0.021 0.000 0.183 253 N C 1.805 177.357 175.510 0.070 0.000 1.016 253 N CA 1.431 54.543 53.050 0.104 0.000 0.866 253 N CB -0.576 37.978 38.487 0.112 0.000 0.980 253 N HN 0.485 nan 8.380 nan 0.000 0.430 254 A N 0.640 123.477 122.820 0.029 0.000 1.877 254 A HA -0.086 4.246 4.320 0.021 0.000 0.216 254 A C 2.457 180.026 177.584 -0.024 0.000 1.186 254 A CA 1.392 53.423 52.037 -0.010 0.000 0.620 254 A CB -0.839 18.160 19.000 -0.000 0.000 0.822 254 A HN 0.093 nan 8.150 nan 0.000 0.443 255 V N -0.009 119.906 119.914 0.002 0.000 2.343 255 V HA -0.287 3.845 4.120 0.021 0.000 0.247 255 V C 2.470 178.561 176.094 -0.005 0.000 1.051 255 V CA 2.436 64.735 62.300 -0.003 0.000 1.036 255 V CB -0.716 31.113 31.823 0.010 0.000 0.654 255 V HN 0.547 nan 8.190 nan 0.000 0.451 256 K N -0.466 119.957 120.400 0.039 0.000 2.103 256 K HA -0.210 4.123 4.320 0.021 0.000 0.207 256 K C 2.042 178.660 176.600 0.030 0.000 1.048 256 K CA 1.533 57.887 56.287 0.112 0.000 0.930 256 K CB -0.364 32.269 32.500 0.221 0.000 0.716 256 K HN 0.319 nan 8.250 nan 0.000 0.444 257 L N 0.550 121.611 121.223 -0.270 0.000 2.056 257 L HA -0.124 4.228 4.340 0.021 0.000 0.207 257 L C 1.679 178.378 176.870 -0.286 0.000 1.078 257 L CA 1.562 55.940 54.840 -0.771 0.000 0.749 257 L CB -0.361 41.231 42.059 -0.779 0.000 0.901 257 L HN 0.067 nan 8.230 nan 0.000 0.433 258 L N -0.290 120.849 121.223 -0.141 0.000 2.093 258 L HA -0.118 4.234 4.340 0.021 0.000 0.208 258 L C 2.534 179.368 176.870 -0.059 0.000 1.085 258 L CA 1.532 56.330 54.840 -0.070 0.000 0.755 258 L CB -1.054 40.969 42.059 -0.058 0.000 0.904 258 L HN 0.387 nan 8.230 nan 0.000 0.435 259 E N -1.834 118.339 120.200 -0.044 0.000 2.106 259 E HA -0.276 4.086 4.350 0.021 0.000 0.192 259 E C 2.091 178.713 176.600 0.037 0.000 0.984 259 E CA 1.253 57.635 56.400 -0.029 0.000 0.806 259 E CB -0.271 29.428 29.700 -0.002 0.000 0.750 259 E HN 0.497 nan 8.360 nan 0.000 0.458 260 Y N 1.288 121.584 120.300 -0.007 0.000 2.224 260 Y HA -0.157 4.405 4.550 0.020 0.000 0.289 260 Y C 1.842 177.768 175.900 0.042 0.000 1.146 260 Y CA 1.218 59.355 58.100 0.062 0.000 1.182 260 Y CB 0.010 38.594 38.460 0.205 0.000 0.983 260 Y HN -0.057 nan 8.280 nan 0.000 0.524 261 L N -0.021 121.280 121.223 0.129 0.000 2.376 261 L HA -0.088 4.265 4.340 0.021 0.000 0.219 261 L C 1.957 178.889 176.870 0.105 0.000 1.133 261 L CA 0.876 55.807 54.840 0.152 0.000 0.816 261 L CB -0.347 41.841 42.059 0.215 0.000 0.933 261 L HN 0.345 nan 8.230 nan 0.000 0.449 262 V N -4.533 115.376 119.914 -0.008 0.000 3.621 262 V HA 0.171 4.303 4.120 0.021 0.000 0.285 262 V C 1.278 177.330 176.094 -0.069 0.000 1.346 262 V CA -0.128 62.150 62.300 -0.038 0.000 1.104 262 V CB -0.377 31.400 31.823 -0.078 0.000 0.913 262 V HN 0.337 nan 8.190 nan 0.000 0.432 263 S N -0.032 115.590 115.700 -0.130 0.000 2.589 263 S HA 0.127 4.609 4.470 0.021 0.000 0.265 263 S C 1.100 175.624 174.600 -0.127 0.000 1.342 263 S CA 0.660 58.766 58.200 -0.158 0.000 1.005 263 S CB 1.205 64.238 63.200 -0.278 0.000 0.909 263 S HN 0.602 nan 8.310 nan 0.000 0.555 264 E N 1.411 121.553 120.200 -0.097 0.000 2.058 264 E HA -0.091 4.271 4.350 0.021 0.000 0.194 264 E C -0.881 175.673 176.600 -0.077 0.000 0.997 264 E CA 1.374 57.735 56.400 -0.065 0.000 0.801 264 E CB -1.198 28.475 29.700 -0.045 0.000 0.746 264 E HN 0.609 nan 8.360 nan 0.000 0.450 265 P HA -0.190 nan 4.420 nan 0.000 0.215 265 P C 0.918 178.149 177.300 -0.114 0.000 1.157 265 P CA 2.216 65.254 63.100 -0.103 0.000 0.874 265 P CB -0.076 31.557 31.700 -0.113 0.000 0.790 266 A N -0.689 122.010 122.820 -0.202 0.000 1.929 266 A HA -0.179 4.153 4.320 0.021 0.000 0.216 266 A C 2.229 179.815 177.584 0.004 0.000 1.176 266 A CA 1.170 53.120 52.037 -0.145 0.000 0.628 266 A CB -1.100 17.762 19.000 -0.231 0.000 0.816 266 A HN 0.101 nan 8.150 nan 0.000 0.444 267 Q N -0.391 119.455 119.800 0.077 0.000 2.224 267 Q HA -0.111 4.242 4.340 0.021 0.000 0.203 267 Q C 2.043 178.101 176.000 0.096 0.000 0.970 267 Q CA 1.799 57.711 55.803 0.182 0.000 0.865 267 Q CB -0.757 28.029 28.738 0.079 0.000 0.922 267 Q HN 0.646 nan 8.270 nan 0.000 0.445 268 T N 1.776 116.337 114.554 0.012 0.000 2.746 268 T HA -0.068 4.294 4.350 0.021 0.000 0.267 268 T C 2.046 176.713 174.700 -0.054 0.000 1.039 268 T CA 0.744 62.832 62.100 -0.021 0.000 1.142 268 T CB -0.152 68.695 68.868 -0.035 0.000 0.866 268 T HN 0.187 nan 8.240 nan 0.000 0.444 269 L N -0.599 120.576 121.223 -0.080 0.000 2.083 269 L HA -0.095 4.257 4.340 0.021 0.000 0.209 269 L C 2.324 179.086 176.870 -0.180 0.000 1.083 269 L CA 1.518 56.268 54.840 -0.149 0.000 0.752 269 L CB -0.657 41.295 42.059 -0.177 0.000 0.899 269 L HN 0.317 nan 8.230 nan 0.000 0.433 270 Y N -0.106 120.141 120.300 -0.088 0.000 2.165 270 Y HA -0.302 4.260 4.550 0.020 0.000 0.286 270 Y C 2.674 178.480 175.900 -0.155 0.000 1.155 270 Y CA 1.174 59.210 58.100 -0.107 0.000 1.164 270 Y CB -0.363 38.051 38.460 -0.078 0.000 0.978 270 Y HN 0.166 nan 8.280 nan 0.000 0.513 271 A N -0.270 122.560 122.820 0.018 0.000 1.855 271 A HA -0.231 4.102 4.320 0.021 0.000 0.215 271 A C 1.964 179.409 177.584 -0.232 0.000 1.191 271 A CA 1.997 53.991 52.037 -0.071 0.000 0.613 271 A CB -0.569 18.417 19.000 -0.024 0.000 0.829 271 A HN 0.522 nan 8.150 nan 0.000 0.442 272 Q N -1.919 117.722 119.800 -0.265 0.000 2.396 272 Q HA 0.346 4.699 4.340 0.021 0.000 0.209 272 Q C 1.862 177.494 176.000 -0.613 0.000 0.906 272 Q CA 0.591 56.170 55.803 -0.373 0.000 0.927 272 Q CB 0.248 28.876 28.738 -0.182 0.000 1.069 272 Q HN 0.641 nan 8.270 nan 0.000 0.523 273 A N 0.238 122.766 122.820 -0.485 0.000 2.055 273 A HA 0.073 4.405 4.320 0.021 0.000 0.205 273 A C 1.417 178.820 177.584 -0.301 0.000 1.235 273 A CA 0.362 52.168 52.037 -0.384 0.000 0.822 273 A CB 0.256 19.155 19.000 -0.168 0.000 0.903 273 A HN 0.121 nan 8.150 nan 0.000 0.473 274 N N -1.674 116.881 118.700 -0.243 0.000 2.356 274 N HA 0.116 4.869 4.740 0.021 0.000 0.178 274 N C -0.666 174.946 175.510 0.170 0.000 1.075 274 N CA 0.353 53.425 53.050 0.036 0.000 0.889 274 N CB -0.117 38.371 38.487 0.002 0.000 0.999 274 N HN 0.431 nan 8.380 nan 0.000 0.464 275 Y N -0.338 119.994 120.300 0.052 0.000 4.272 275 Y HA -0.265 4.297 4.550 0.020 0.000 0.232 275 Y C 0.272 176.114 175.900 -0.097 0.000 1.149 275 Y CA 0.299 58.411 58.100 0.019 0.000 1.961 275 Y CB -2.417 36.110 38.460 0.111 0.000 1.611 275 Y HN 0.110 nan 8.280 nan 0.000 0.682 276 E N -0.947 119.186 120.200 -0.112 0.000 2.700 276 E HA 0.506 4.869 4.350 0.021 0.000 0.253 276 E C -0.636 175.723 176.600 -0.402 0.000 1.175 276 E CA -0.966 55.239 56.400 -0.324 0.000 1.010 276 E CB 0.695 30.253 29.700 -0.237 0.000 1.284 276 E HN 0.202 nan 8.360 nan 0.000 0.557 277 Y N -0.058 120.266 120.300 0.039 0.000 2.341 277 Y HA 0.320 4.881 4.550 0.020 0.000 0.337 277 Y C -2.156 173.727 175.900 -0.029 0.000 1.014 277 Y CA -2.817 55.297 58.100 0.024 0.000 1.111 277 Y CB 0.796 39.278 38.460 0.037 0.000 1.194 277 Y HN 0.247 nan 8.280 nan 0.000 0.462 278 P HA 0.001 nan 4.420 nan 0.000 0.275 278 P C 0.741 178.053 177.300 0.021 0.000 1.228 278 P CA -0.278 62.839 63.100 0.028 0.000 0.786 278 P CB 1.164 32.892 31.700 0.047 0.000 0.927 279 V N 0.320 120.215 119.914 -0.032 0.000 2.951 279 V HA 0.086 4.219 4.120 0.021 0.000 0.255 279 V C 0.997 177.088 176.094 -0.004 0.000 1.088 279 V CA 0.832 63.124 62.300 -0.012 0.000 1.109 279 V CB -0.841 30.968 31.823 -0.023 0.000 0.724 279 V HN 0.317 nan 8.190 nan 0.000 0.471 280 R N 1.117 121.612 120.500 -0.009 0.000 2.441 280 R HA 0.622 4.975 4.340 0.021 0.000 0.284 280 R C 0.294 176.597 176.300 0.004 0.000 1.070 280 R CA 0.276 56.372 56.100 -0.006 0.000 1.047 280 R CB 1.182 31.474 30.300 -0.013 0.000 1.016 280 R HN 0.555 nan 8.270 nan 0.000 0.477 281 A N 1.835 124.657 122.820 0.002 0.000 2.313 281 A HA 0.449 4.781 4.320 0.021 0.000 0.261 281 A C 0.972 178.559 177.584 0.004 0.000 1.090 281 A CA 0.293 52.333 52.037 0.006 0.000 0.807 281 A CB 0.184 19.186 19.000 0.003 0.000 1.055 281 A HN 1.025 nan 8.150 nan 0.000 0.492 282 G N -1.194 107.611 108.800 0.007 0.000 2.153 282 G HA2 -0.130 3.843 3.960 0.021 0.000 0.252 282 G HA3 -0.130 3.843 3.960 0.021 0.000 0.252 282 G C 0.057 174.960 174.900 0.006 0.000 0.994 282 G CA 0.265 45.368 45.100 0.005 0.000 0.698 282 G HN 1.361 nan 8.290 nan 0.000 0.521 283 V N 0.684 120.606 119.914 0.012 0.000 2.394 283 V HA 0.389 4.521 4.120 0.021 0.000 0.282 283 V C 0.759 176.865 176.094 0.021 0.000 1.031 283 V CA -0.680 61.628 62.300 0.014 0.000 0.881 283 V CB 1.581 33.416 31.823 0.021 0.000 0.982 283 V HN 0.317 nan 8.190 nan 0.000 0.451 284 K N 4.634 125.041 120.400 0.011 0.000 2.298 284 K HA 0.457 4.790 4.320 0.021 0.000 0.280 284 K C -0.396 176.212 176.600 0.014 0.000 1.032 284 K CA -0.221 56.074 56.287 0.012 0.000 0.958 284 K CB 0.752 33.253 32.500 0.002 0.000 0.978 284 K HN 0.507 nan 8.250 nan 0.000 0.472 285 L N 1.749 122.989 121.223 0.028 0.000 2.466 285 L HA 0.099 4.451 4.340 0.021 0.000 0.257 285 L C 0.557 177.428 176.870 0.001 0.000 1.189 285 L CA -0.479 54.380 54.840 0.031 0.000 0.813 285 L CB 0.425 42.529 42.059 0.075 0.000 1.118 285 L HN 0.680 nan 8.230 nan 0.000 0.471 286 D N 0.252 120.649 120.400 -0.006 0.000 2.423 286 D HA 0.120 4.772 4.640 0.021 0.000 0.238 286 D C 0.850 177.144 176.300 -0.010 0.000 1.142 286 D CA 0.516 54.522 54.000 0.010 0.000 0.884 286 D CB 1.386 42.250 40.800 0.106 0.000 1.199 286 D HN 0.575 nan 8.370 nan 0.000 0.438 287 A N 2.723 125.537 122.820 -0.010 0.000 1.902 287 A HA -0.129 4.203 4.320 0.021 0.000 0.217 287 A C 2.204 179.725 177.584 -0.105 0.000 1.181 287 A CA 1.468 53.480 52.037 -0.042 0.000 0.623 287 A CB -0.704 18.283 19.000 -0.023 0.000 0.818 287 A HN 0.517 nan 8.150 nan 0.000 0.443 288 V N -0.423 119.422 119.914 -0.115 0.000 2.307 288 V HA -0.218 3.914 4.120 0.021 0.000 0.245 288 V C 2.569 178.275 176.094 -0.647 0.000 1.045 288 V CA 1.956 64.108 62.300 -0.247 0.000 1.024 288 V CB -0.760 30.967 31.823 -0.159 0.000 0.651 288 V HN 0.372 nan 8.190 nan 0.000 0.449 289 V N 0.431 120.026 119.914 -0.531 0.000 2.343 289 V HA -0.249 3.884 4.120 0.021 0.000 0.247 289 V C 2.720 178.518 176.094 -0.493 0.000 1.051 289 V CA 1.915 63.783 62.300 -0.720 0.000 1.036 289 V CB -1.174 30.578 31.823 -0.119 0.000 0.654 289 V HN 0.559 nan 8.190 nan 0.000 0.451 290 A N 0.720 123.404 122.820 -0.227 0.000 1.978 290 A HA -0.222 4.111 4.320 0.021 0.000 0.220 290 A C 2.504 180.018 177.584 -0.116 0.000 1.170 290 A CA 2.165 54.145 52.037 -0.096 0.000 0.636 290 A CB -0.714 18.258 19.000 -0.047 0.000 0.810 290 A HN 0.705 nan 8.150 nan 0.000 0.448 291 S N -0.840 114.724 115.700 -0.227 0.000 2.507 291 S HA -0.037 4.445 4.470 0.021 0.000 0.235 291 S C 1.517 176.134 174.600 0.029 0.000 0.988 291 S CA 0.782 58.914 58.200 -0.113 0.000 0.944 291 S CB -0.955 62.179 63.200 -0.110 0.000 0.762 291 S HN 0.551 nan 8.310 nan 0.000 0.526 292 F N 2.395 122.380 119.950 0.058 0.000 2.699 292 F HA 0.296 4.837 4.527 0.022 0.000 0.298 292 F C 1.760 177.591 175.800 0.051 0.000 1.154 292 F CA 0.053 58.086 58.000 0.056 0.000 1.457 292 F CB -0.522 38.528 39.000 0.085 0.000 1.106 292 F HN 0.567 nan 8.300 nan 0.000 0.585 293 G N 0.844 109.753 108.800 0.183 0.000 2.661 293 G HA2 -0.140 3.832 3.960 0.021 0.000 0.685 293 G HA3 -0.140 3.832 3.960 0.021 0.000 0.685 293 G C -2.834 172.131 174.900 0.108 0.000 1.298 293 G CA -1.395 43.776 45.100 0.118 0.000 0.855 293 G HN -0.029 nan 8.290 nan 0.000 0.560 294 P HA 0.428 nan 4.420 nan 0.000 0.271 294 P C -0.290 177.027 177.300 0.028 0.000 1.216 294 P CA -0.327 62.797 63.100 0.040 0.000 0.776 294 P CB 1.287 33.003 31.700 0.026 0.000 0.881 295 L N 2.915 124.126 121.223 -0.019 0.000 2.265 295 L HA 0.413 4.765 4.340 0.021 0.000 0.288 295 L C 0.141 176.982 176.870 -0.049 0.000 1.058 295 L CA -0.400 54.403 54.840 -0.062 0.000 0.809 295 L CB 0.578 42.493 42.059 -0.239 0.000 1.179 295 L HN 0.190 nan 8.230 nan 0.000 0.429 296 K N 4.377 124.770 120.400 -0.011 0.000 2.299 296 K HA 0.459 4.791 4.320 0.021 0.000 0.268 296 K C -1.245 175.371 176.600 0.025 0.000 1.075 296 K CA -0.442 55.849 56.287 0.007 0.000 0.936 296 K CB 0.756 33.269 32.500 0.023 0.000 1.228 296 K HN 0.509 nan 8.250 nan 0.000 0.454 297 V N 3.545 123.467 119.914 0.014 0.000 2.686 297 V HA 0.025 4.157 4.120 0.021 0.000 0.295 297 V C 0.303 176.448 176.094 0.086 0.000 1.055 297 V CA -0.498 61.822 62.300 0.034 0.000 1.050 297 V CB 1.097 32.920 31.823 -0.000 0.000 0.984 297 V HN 0.786 nan 8.190 nan 0.000 0.482 298 D N 3.057 123.542 120.400 0.142 0.000 2.458 298 D HA -0.005 4.648 4.640 0.021 0.000 0.243 298 D C 1.468 177.851 176.300 0.139 0.000 1.146 298 D CA 0.605 54.728 54.000 0.204 0.000 0.877 298 D CB 1.496 42.495 40.800 0.331 0.000 1.176 298 D HN 0.774 nan 8.370 nan 0.000 0.461 299 T N 1.759 116.393 114.554 0.133 0.000 2.881 299 T HA -0.146 4.217 4.350 0.021 0.000 0.270 299 T C 1.282 176.025 174.700 0.073 0.000 1.068 299 T CA -0.202 61.952 62.100 0.090 0.000 1.131 299 T CB -0.100 68.818 68.868 0.084 0.000 0.871 299 T HN 0.254 nan 8.240 nan 0.000 0.479 300 L N 3.930 125.202 121.223 0.081 0.000 2.584 300 L HA 0.242 4.594 4.340 0.021 0.000 0.272 300 L C -2.227 174.660 176.870 0.029 0.000 1.195 300 L CA -1.851 52.995 54.840 0.010 0.000 0.920 300 L CB -0.156 41.852 42.059 -0.086 0.000 1.173 300 L HN 0.033 nan 8.230 nan 0.000 0.489 301 P HA 0.011 nan 4.420 nan 0.000 0.268 301 P C 0.945 178.281 177.300 0.059 0.000 1.205 301 P CA -0.249 62.882 63.100 0.051 0.000 0.771 301 P CB 0.558 32.288 31.700 0.051 0.000 0.858 302 V N 1.121 121.085 119.914 0.084 0.000 2.407 302 V HA -0.258 3.875 4.120 0.021 0.000 0.248 302 V C 2.040 178.163 176.094 0.049 0.000 1.055 302 V CA 2.016 64.356 62.300 0.067 0.000 1.049 302 V CB -2.193 29.672 31.823 0.069 0.000 0.662 302 V HN 0.522 nan 8.190 nan 0.000 0.455 303 A N -0.220 122.664 122.820 0.107 0.000 1.972 303 A HA -0.171 4.161 4.320 0.021 0.000 0.219 303 A C 2.208 179.813 177.584 0.035 0.000 1.169 303 A CA 1.778 53.867 52.037 0.088 0.000 0.635 303 A CB -0.530 18.598 19.000 0.213 0.000 0.810 303 A HN 0.572 nan 8.150 nan 0.000 0.446 304 E N -0.081 120.145 120.200 0.044 0.000 2.072 304 E HA -0.101 4.261 4.350 0.021 0.000 0.190 304 E C 1.926 178.582 176.600 0.094 0.000 0.982 304 E CA 0.847 57.273 56.400 0.044 0.000 0.803 304 E CB -0.362 29.363 29.700 0.043 0.000 0.755 304 E HN 0.725 nan 8.360 nan 0.000 0.453 305 I N 1.162 121.775 120.570 0.072 0.000 2.208 305 I HA -0.296 3.887 4.170 0.021 0.000 0.245 305 I C 2.399 178.572 176.117 0.093 0.000 1.097 305 I CA 1.266 62.621 61.300 0.092 0.000 1.363 305 I CB -0.299 37.747 38.000 0.077 0.000 1.051 305 I HN 0.001 nan 8.210 nan 0.000 0.413 306 A N 0.195 123.024 122.820 0.016 0.000 1.972 306 A HA -0.249 4.084 4.320 0.021 0.000 0.219 306 A C 2.175 179.719 177.584 -0.066 0.000 1.169 306 A CA 1.606 53.620 52.037 -0.037 0.000 0.635 306 A CB -0.408 18.534 19.000 -0.098 0.000 0.810 306 A HN 0.192 nan 8.150 nan 0.000 0.446 307 K N -0.717 119.613 120.400 -0.117 0.000 2.089 307 K HA -0.185 4.148 4.320 0.021 0.000 0.210 307 K C 0.962 177.334 176.600 -0.379 0.000 1.048 307 K CA 1.943 58.035 56.287 -0.325 0.000 0.926 307 K CB -0.565 31.586 32.500 -0.581 0.000 0.714 307 K HN 0.713 nan 8.250 nan 0.000 0.448 308 Y N 0.205 120.462 120.300 -0.071 0.000 2.524 308 Y HA 0.195 4.753 4.550 0.013 0.000 0.266 308 Y C 1.652 177.513 175.900 -0.064 0.000 1.180 308 Y CA -0.290 57.767 58.100 -0.070 0.000 1.244 308 Y CB -0.087 38.319 38.460 -0.090 0.000 1.125 308 Y HN 0.040 nan 8.280 nan 0.000 0.524 309 R N 0.576 121.104 120.500 0.046 0.000 2.096 309 R HA -0.148 4.205 4.340 0.021 0.000 0.235 309 R C 1.273 177.573 176.300 -0.001 0.000 1.127 309 R CA 1.347 57.455 56.100 0.013 0.000 0.968 309 R CB -0.038 30.252 30.300 -0.018 0.000 0.861 309 R HN 0.032 nan 8.270 nan 0.000 0.440 310 K N 1.095 121.489 120.400 -0.010 0.000 2.031 310 K HA -0.113 4.220 4.320 0.021 0.000 0.205 310 K C 2.064 178.666 176.600 0.002 0.000 1.049 310 K CA 1.455 57.733 56.287 -0.013 0.000 0.939 310 K CB -0.479 32.006 32.500 -0.026 0.000 0.717 310 K HN 0.401 nan 8.250 nan 0.000 0.438 311 Q N 0.408 120.220 119.800 0.020 0.000 2.084 311 Q HA -0.126 4.226 4.340 0.021 0.000 0.202 311 Q C 1.919 177.936 176.000 0.029 0.000 0.978 311 Q CA 1.637 57.462 55.803 0.035 0.000 0.844 311 Q CB -0.091 28.689 28.738 0.071 0.000 0.898 311 Q HN 0.267 nan 8.270 nan 0.000 0.426 312 A N 0.170 123.008 122.820 0.029 0.000 1.903 312 A HA -0.265 4.067 4.320 0.021 0.000 0.219 312 A C 2.189 179.767 177.584 -0.010 0.000 1.191 312 A CA 2.152 54.190 52.037 0.002 0.000 0.638 312 A CB -1.124 17.870 19.000 -0.008 0.000 0.823 312 A HN 0.477 nan 8.150 nan 0.000 0.451 313 S N -0.899 114.795 115.700 -0.010 0.000 2.387 313 S HA -0.151 4.332 4.470 0.021 0.000 0.226 313 S C 1.877 176.475 174.600 -0.002 0.000 1.026 313 S CA 1.487 59.678 58.200 -0.016 0.000 0.972 313 S CB -0.352 62.837 63.200 -0.018 0.000 0.814 313 S HN 0.651 nan 8.310 nan 0.000 0.477 314 E N 0.604 120.808 120.200 0.006 0.000 2.072 314 E HA -0.059 4.303 4.350 0.021 0.000 0.191 314 E C 2.077 178.691 176.600 0.024 0.000 0.985 314 E CA 1.175 57.583 56.400 0.014 0.000 0.801 314 E CB -0.204 29.505 29.700 0.015 0.000 0.750 314 E HN 0.473 nan 8.360 nan 0.000 0.452 315 L N 0.446 121.684 121.223 0.024 0.000 2.046 315 L HA -0.181 4.171 4.340 0.021 0.000 0.208 315 L C 2.428 179.325 176.870 0.045 0.000 1.077 315 L CA 0.705 55.568 54.840 0.038 0.000 0.747 315 L CB -0.330 41.753 42.059 0.040 0.000 0.896 315 L HN 0.079 nan 8.230 nan 0.000 0.432 316 V N -0.043 119.878 119.914 0.012 0.000 2.343 316 V HA -0.329 3.804 4.120 0.021 0.000 0.247 316 V C 2.177 178.315 176.094 0.074 0.000 1.051 316 V CA 2.194 64.490 62.300 -0.006 0.000 1.036 316 V CB -0.484 31.276 31.823 -0.104 0.000 0.654 316 V HN 0.490 nan 8.190 nan 0.000 0.451 317 D N 0.064 120.495 120.400 0.052 0.000 2.117 317 D HA -0.218 4.435 4.640 0.021 0.000 0.197 317 D C 2.229 178.568 176.300 0.066 0.000 0.987 317 D CA 1.518 55.554 54.000 0.060 0.000 0.829 317 D CB -0.199 40.623 40.800 0.038 0.000 0.961 317 D HN 0.350 nan 8.370 nan 0.000 0.460 318 K N -0.064 120.370 120.400 0.058 0.000 2.074 318 K HA -0.147 4.185 4.320 0.021 0.000 0.209 318 K C 1.889 178.529 176.600 0.066 0.000 1.048 318 K CA 1.661 57.980 56.287 0.054 0.000 0.926 318 K CB -0.115 32.414 32.500 0.049 0.000 0.713 318 K HN 0.242 nan 8.250 nan 0.000 0.444 319 V N -2.182 117.788 119.914 0.094 0.000 3.573 319 V HA 0.241 4.373 4.120 0.021 0.000 0.270 319 V C 0.806 176.960 176.094 0.100 0.000 1.221 319 V CA 0.600 62.964 62.300 0.106 0.000 1.163 319 V CB -0.697 31.218 31.823 0.154 0.000 0.847 319 V HN 0.410 nan 8.190 nan 0.000 0.468 320 G N 0.241 109.102 108.800 0.101 0.000 2.338 320 G HA2 -0.359 3.614 3.960 0.021 0.000 0.296 320 G HA3 -0.359 3.614 3.960 0.021 0.000 0.296 320 G C 0.229 175.187 174.900 0.097 0.000 1.040 320 G CA 0.622 45.770 45.100 0.080 0.000 1.004 320 G HN 0.680 nan 8.290 nan 0.000 0.509 321 F N 0.315 120.266 119.950 0.001 0.000 2.161 321 F HA -0.029 4.506 4.527 0.013 0.000 0.300 321 F C 1.879 177.671 175.800 -0.013 0.000 1.089 321 F CA 2.157 60.153 58.000 -0.007 0.000 1.282 321 F CB 0.298 39.302 39.000 0.005 0.000 1.010 321 F HN 0.251 nan 8.300 nan 0.000 0.485 322 D N -0.342 120.156 120.400 0.162 0.000 2.328 322 D HA 0.018 4.671 4.640 0.021 0.000 0.221 322 D C 0.321 176.621 176.300 -0.001 0.000 1.072 322 D CA 0.098 54.145 54.000 0.077 0.000 0.850 322 D CB -0.411 40.462 40.800 0.121 0.000 0.922 322 D HN 0.203 nan 8.370 nan 0.000 0.516 323 N N 0.000 118.688 118.700 -0.020 0.000 1.763 323 N HA 0.000 4.752 4.740 0.021 0.000 0.220 323 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 323 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667