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 3ohg_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXPQTAIGR QLVESGXAND DATA SEQUENCE VTLDNESVVR DGIKLNELAF KTFGESQHIF VATIDLNELT FTPATKDDKN DATA SEQUENCE VPATGPESSA PLPIHAFAAE ANGKTVWLGV NGDYYADNPR RVXGLFYKDG DATA SEQUENCE VCINSQYFEG HDEVLYQLKN GETYVGQADE ALAHEANLLH ALGGYGLLVK DATA SEQUENCE DGVVQNFYEE XGDLQNTHPR TSVGLSQDRK TXYVFVVDGR RKDSFFALGL DATA SEQUENCE TLPHLATXXK AVGCYNAINL DGGGSTTLII RKVNDGGKPT FPILNTPADD DATA SEQUENCE RVPRKVTNSX LIIEKK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 34 Q N -0.869 118.930 119.800 -0.002 0.000 2.245 34 Q HA 0.208 4.544 4.340 -0.007 0.000 0.236 34 Q C 0.322 176.321 176.000 -0.002 0.000 0.842 34 Q CA 0.083 55.886 55.803 -0.001 0.000 0.945 34 Q CB 0.629 29.369 28.738 0.004 0.000 1.122 34 Q HN 0.606 nan 8.270 nan 0.000 0.506 35 T N -3.220 111.333 114.554 -0.003 0.000 2.936 35 T HA 0.706 5.052 4.350 -0.007 0.000 0.282 35 T C 1.147 175.843 174.700 -0.007 0.000 1.003 35 T CA -0.170 61.928 62.100 -0.002 0.000 1.005 35 T CB 1.756 70.623 68.868 -0.000 0.000 1.097 35 T HN 0.124 nan 8.240 nan 0.000 0.532 36 A N 0.779 123.597 122.820 -0.002 0.000 1.883 36 A HA 0.033 4.348 4.320 -0.007 0.000 0.217 36 A C 2.276 179.854 177.584 -0.009 0.000 1.186 36 A CA 1.388 53.424 52.037 -0.003 0.000 0.624 36 A CB -1.145 17.860 19.000 0.009 0.000 0.822 36 A HN 0.872 nan 8.150 nan 0.000 0.444 37 I N -0.448 120.119 120.570 -0.005 0.000 2.226 37 I HA -0.213 3.953 4.170 -0.007 0.000 0.245 37 I C 2.712 178.808 176.117 -0.035 0.000 1.100 37 I CA 1.111 62.403 61.300 -0.015 0.000 1.374 37 I CB -0.620 37.370 38.000 -0.016 0.000 1.057 37 I HN 0.423 nan 8.210 nan 0.000 0.413 38 G N 0.647 109.429 108.800 -0.031 0.000 2.446 38 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.217 38 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.217 38 G C 1.789 176.644 174.900 -0.074 0.000 1.168 38 G CA 0.527 45.598 45.100 -0.048 0.000 0.771 38 G HN 0.296 nan 8.290 nan 0.000 0.551 39 R N -0.038 120.431 120.500 -0.052 0.000 2.081 39 R HA -0.081 4.255 4.340 -0.007 0.000 0.235 39 R C 2.854 179.114 176.300 -0.067 0.000 1.131 39 R CA 1.584 57.651 56.100 -0.056 0.000 0.960 39 R CB -0.376 29.902 30.300 -0.036 0.000 0.856 39 R HN 0.463 nan 8.270 nan 0.000 0.436 40 Q N 0.485 120.251 119.800 -0.057 0.000 2.084 40 Q HA -0.133 4.203 4.340 -0.007 0.000 0.202 40 Q C 2.237 178.185 176.000 -0.087 0.000 0.978 40 Q CA 1.340 57.109 55.803 -0.057 0.000 0.844 40 Q CB -0.116 28.599 28.738 -0.039 0.000 0.898 40 Q HN 0.344 nan 8.270 nan 0.000 0.426 41 L N -0.319 120.834 121.223 -0.118 0.000 2.093 41 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 41 L C 2.307 179.023 176.870 -0.257 0.000 1.085 41 L CA 0.631 55.353 54.840 -0.196 0.000 0.755 41 L CB -0.418 41.470 42.059 -0.285 0.000 0.904 41 L HN 0.105 nan 8.230 nan 0.000 0.435 42 V N -0.159 119.616 119.914 -0.230 0.000 2.358 42 V HA -0.265 3.851 4.120 -0.007 0.000 0.246 42 V C 2.325 178.325 176.094 -0.157 0.000 1.047 42 V CA 1.747 63.920 62.300 -0.211 0.000 1.035 42 V CB -0.444 31.283 31.823 -0.159 0.000 0.658 42 V HN 0.426 nan 8.190 nan 0.000 0.452 43 E N 0.607 120.737 120.200 -0.116 0.000 2.153 43 E HA -0.187 4.159 4.350 -0.007 0.000 0.194 43 E C 2.285 178.833 176.600 -0.086 0.000 0.988 43 E CA 1.437 57.786 56.400 -0.086 0.000 0.811 43 E CB -0.206 29.458 29.700 -0.061 0.000 0.746 43 E HN 0.746 nan 8.360 nan 0.000 0.466 44 S N -0.245 115.395 115.700 -0.100 0.000 2.474 44 S HA 0.031 4.497 4.470 -0.007 0.000 0.235 44 S C 1.087 175.628 174.600 -0.099 0.000 0.997 44 S CA 0.441 58.590 58.200 -0.086 0.000 0.949 44 S CB -0.328 62.823 63.200 -0.083 0.000 0.766 44 S HN 0.386 nan 8.310 nan 0.000 0.517 48 N N 0.628 119.205 118.700 -0.204 0.000 2.902 48 N HA 0.587 5.323 4.740 -0.007 0.000 0.268 48 N C -0.949 174.559 175.510 -0.002 0.000 1.450 48 N CA -0.116 52.865 53.050 -0.116 0.000 0.819 48 N CB 0.691 39.100 38.487 -0.131 0.000 1.540 48 N HN 0.427 nan 8.380 nan 0.000 0.545 49 D N -0.678 119.720 120.400 -0.002 0.000 2.697 49 D HA -0.098 4.538 4.640 -0.007 0.000 0.238 49 D C -0.744 175.606 176.300 0.083 0.000 1.152 49 D CA 0.459 54.478 54.000 0.032 0.000 0.666 49 D CB -1.519 39.300 40.800 0.033 0.000 1.037 49 D HN 0.434 nan 8.370 nan 0.000 0.423 50 V N 1.057 121.017 119.914 0.077 0.000 2.479 50 V HA 0.159 4.275 4.120 -0.007 0.000 0.281 50 V C 1.932 178.082 176.094 0.092 0.000 1.031 50 V CA 1.166 63.541 62.300 0.124 0.000 1.038 50 V CB 1.101 32.971 31.823 0.079 0.000 0.981 50 V HN 0.508 nan 8.190 nan 0.000 0.478 51 T N 1.951 116.570 114.554 0.109 0.000 2.971 51 T HA 0.358 4.704 4.350 -0.007 0.000 0.252 51 T C -0.083 174.672 174.700 0.091 0.000 1.022 51 T CA -0.056 62.095 62.100 0.084 0.000 0.980 51 T CB 0.284 69.204 68.868 0.086 0.000 1.044 51 T HN 0.307 nan 8.240 nan 0.000 0.501 52 L N 1.263 122.547 121.223 0.101 0.000 2.436 52 L HA 0.777 5.113 4.340 -0.007 0.000 0.268 52 L C -2.251 174.655 176.870 0.060 0.000 0.974 52 L CA -0.296 54.595 54.840 0.084 0.000 0.826 52 L CB 2.570 44.697 42.059 0.113 0.000 1.291 52 L HN 0.027 nan 8.230 nan 0.000 0.406 53 D N 2.760 123.185 120.400 0.041 0.000 2.752 53 D HA 0.305 4.941 4.640 -0.007 0.000 0.242 53 D C -1.484 174.826 176.300 0.017 0.000 1.295 53 D CA -0.235 53.782 54.000 0.028 0.000 0.846 53 D CB 0.404 41.224 40.800 0.034 0.000 1.454 53 D HN 0.461 nan 8.370 nan 0.000 0.535 54 N N 1.235 119.940 118.700 0.008 0.000 2.430 54 N HA 0.527 5.263 4.740 -0.007 0.000 0.298 54 N C -0.425 175.092 175.510 0.012 0.000 1.130 54 N CA -0.414 52.646 53.050 0.017 0.000 0.894 54 N CB 1.719 40.225 38.487 0.031 0.000 1.209 54 N HN 0.469 nan 8.380 nan 0.000 0.503 55 E N -1.541 118.672 120.200 0.020 0.000 2.356 55 E HA 0.720 5.066 4.350 -0.007 0.000 0.275 55 E C -1.327 175.290 176.600 0.028 0.000 0.904 55 E CA -0.918 55.495 56.400 0.021 0.000 0.757 55 E CB 1.626 31.334 29.700 0.013 0.000 1.232 55 E HN 0.508 nan 8.360 nan 0.000 0.442 56 S N 0.323 116.042 115.700 0.032 0.000 2.638 56 S HA 0.585 5.050 4.470 -0.007 0.000 0.274 56 S C -1.037 173.575 174.600 0.020 0.000 1.157 56 S CA -0.858 57.361 58.200 0.031 0.000 0.826 56 S CB 1.516 64.744 63.200 0.047 0.000 1.139 56 S HN 0.367 nan 8.310 nan 0.000 0.474 57 V N 2.417 122.338 119.914 0.011 0.000 2.347 57 V HA 0.306 4.422 4.120 -0.007 0.000 0.280 57 V C 0.959 177.053 176.094 -0.000 0.000 1.021 57 V CA -0.506 61.788 62.300 -0.009 0.000 0.847 57 V CB 1.154 32.961 31.823 -0.026 0.000 0.990 57 V HN 0.863 nan 8.190 nan 0.000 0.444 58 V N 5.268 125.183 119.914 0.001 0.000 2.379 58 V HA 0.014 4.130 4.120 -0.007 0.000 0.245 58 V C 0.895 176.974 176.094 -0.025 0.000 1.044 58 V CA 1.861 64.190 62.300 0.048 0.000 1.036 58 V CB -0.525 31.354 31.823 0.094 0.000 0.664 58 V HN 1.038 nan 8.190 nan 0.000 0.453 59 R N -0.910 119.473 120.500 -0.196 0.000 2.741 59 R HA 0.377 4.713 4.340 -0.007 0.000 0.274 59 R C -1.436 174.684 176.300 -0.300 0.000 1.029 59 R CA -0.845 55.024 56.100 -0.386 0.000 0.880 59 R CB 0.490 30.177 30.300 -1.022 0.000 1.264 59 R HN 0.018 nan 8.270 nan 0.000 0.465 60 D N -0.395 119.838 120.400 -0.279 0.000 2.487 60 D HA 0.322 4.958 4.640 -0.007 0.000 0.243 60 D C 1.106 177.281 176.300 -0.208 0.000 1.154 60 D CA 2.384 56.269 54.000 -0.192 0.000 0.876 60 D CB 0.551 41.259 40.800 -0.153 0.000 1.161 60 D HN 0.846 nan 8.370 nan 0.000 0.478 61 G N 3.032 111.743 108.800 -0.148 0.000 2.194 61 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.236 61 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.236 61 G C 0.282 175.109 174.900 -0.122 0.000 0.987 61 G CA 0.095 45.115 45.100 -0.133 0.000 0.635 61 G HN 0.549 nan 8.290 nan 0.000 0.520 62 I N 1.151 121.646 120.570 -0.126 0.000 2.497 62 I HA 0.365 4.531 4.170 -0.007 0.000 0.284 62 I C -0.220 175.865 176.117 -0.054 0.000 1.060 62 I CA -0.770 60.481 61.300 -0.081 0.000 1.071 62 I CB 1.811 39.773 38.000 -0.063 0.000 1.216 62 I HN -0.075 nan 8.210 nan 0.000 0.442 63 K N 5.574 125.953 120.400 -0.036 0.000 2.123 63 K HA 0.725 5.041 4.320 -0.007 0.000 0.259 63 K C -1.211 175.392 176.600 0.006 0.000 0.960 63 K CA -0.923 55.356 56.287 -0.013 0.000 0.872 63 K CB 2.543 35.038 32.500 -0.008 0.000 1.079 63 K HN 0.261 nan 8.250 nan 0.000 0.440 64 L N 2.129 123.366 121.223 0.024 0.000 2.409 64 L HA 0.366 4.702 4.340 -0.007 0.000 0.272 64 L C -1.355 175.544 176.870 0.047 0.000 0.980 64 L CA -0.231 54.637 54.840 0.048 0.000 0.826 64 L CB 1.683 43.788 42.059 0.077 0.000 1.268 64 L HN 0.584 nan 8.230 nan 0.000 0.407 65 N N 3.697 122.413 118.700 0.026 0.000 2.321 65 N HA 0.374 5.110 4.740 -0.007 0.000 0.299 65 N C -1.486 173.985 175.510 -0.064 0.000 1.048 65 N CA -0.505 52.536 53.050 -0.015 0.000 0.836 65 N CB 2.498 40.959 38.487 -0.044 0.000 1.269 65 N HN 0.608 nan 8.380 nan 0.000 0.486 66 E N 2.986 123.112 120.200 -0.124 0.000 2.224 66 E HA 0.455 4.801 4.350 -0.007 0.000 0.265 66 E C -1.587 174.855 176.600 -0.264 0.000 0.878 66 E CA -0.537 55.639 56.400 -0.373 0.000 0.759 66 E CB 1.104 30.599 29.700 -0.341 0.000 1.164 66 E HN 0.358 nan 8.360 nan 0.000 0.414 67 L N 2.310 123.334 121.223 -0.331 0.000 2.371 67 L HA 0.825 5.161 4.340 -0.007 0.000 0.262 67 L C -0.935 175.781 176.870 -0.257 0.000 1.006 67 L CA -0.722 54.042 54.840 -0.127 0.000 0.818 67 L CB 2.179 44.316 42.059 0.129 0.000 1.354 67 L HN 0.589 nan 8.230 nan 0.000 0.415 68 A N 1.746 124.481 122.820 -0.140 0.000 2.422 68 A HA 0.975 5.291 4.320 -0.007 0.000 0.302 68 A C -1.275 176.287 177.584 -0.037 0.000 1.041 68 A CA -0.384 51.504 52.037 -0.248 0.000 0.708 68 A CB 1.168 20.143 19.000 -0.042 0.000 1.257 68 A HN 0.695 nan 8.150 nan 0.000 0.414 69 F N -0.719 119.242 119.950 0.018 0.000 2.926 69 F HA 0.667 5.189 4.527 -0.007 0.000 0.321 69 F C -1.055 174.751 175.800 0.010 0.000 1.168 69 F CA -1.239 56.763 58.000 0.003 0.000 0.890 69 F CB 0.826 39.809 39.000 -0.028 0.000 1.357 69 F HN 0.422 nan 8.300 nan 0.000 0.468 70 K N 0.308 120.919 120.400 0.352 0.000 2.164 70 K HA 0.708 5.024 4.320 -0.007 0.000 0.258 70 K C -1.246 175.497 176.600 0.237 0.000 0.951 70 K CA -0.889 55.532 56.287 0.224 0.000 0.844 70 K CB 2.060 34.620 32.500 0.099 0.000 1.099 70 K HN 0.712 nan 8.250 nan 0.000 0.435 71 T N 2.864 117.530 114.554 0.188 0.000 2.809 71 T HA 0.291 4.637 4.350 -0.007 0.000 0.296 71 T C -0.599 174.160 174.700 0.099 0.000 1.015 71 T CA -0.578 61.564 62.100 0.070 0.000 0.954 71 T CB -0.145 68.858 68.868 0.225 0.000 0.950 71 T HN 0.529 nan 8.240 nan 0.000 0.450 72 F N 2.298 122.232 119.950 -0.027 0.000 2.907 72 F HA -0.194 4.329 4.527 -0.007 0.000 0.244 72 F C 1.529 177.343 175.800 0.023 0.000 1.007 72 F CA 1.269 59.258 58.000 -0.017 0.000 0.872 72 F CB -1.999 36.982 39.000 -0.032 0.000 0.767 72 F HN 1.020 nan 8.300 nan 0.000 0.837 73 G N -1.390 107.474 108.800 0.106 0.000 2.199 73 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.254 73 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.254 73 G C 0.005 174.958 174.900 0.087 0.000 0.982 73 G CA 0.153 45.305 45.100 0.086 0.000 0.632 73 G HN 0.417 nan 8.290 nan 0.000 0.529 74 E N 1.090 121.359 120.200 0.116 0.000 2.171 74 E HA 0.541 4.887 4.350 -0.007 0.000 0.271 74 E C -0.026 176.637 176.600 0.104 0.000 0.916 74 E CA -0.361 56.104 56.400 0.107 0.000 0.774 74 E CB 1.601 31.375 29.700 0.123 0.000 1.128 74 E HN 0.180 nan 8.360 nan 0.000 0.403 75 S N 2.888 118.640 115.700 0.088 0.000 2.568 75 S HA 0.133 4.599 4.470 -0.007 0.000 0.282 75 S C 0.152 174.774 174.600 0.037 0.000 1.338 75 S CA -0.221 58.024 58.200 0.075 0.000 1.045 75 S CB 0.501 63.770 63.200 0.114 0.000 0.873 75 S HN 0.305 nan 8.310 nan 0.000 0.516 76 Q N 1.127 120.873 119.800 -0.091 0.000 2.501 76 Q HA 0.425 4.761 4.340 -0.007 0.000 0.288 76 Q C -1.017 174.760 176.000 -0.372 0.000 1.051 76 Q CA -0.586 55.078 55.803 -0.232 0.000 0.788 76 Q CB 2.166 30.675 28.738 -0.382 0.000 1.469 76 Q HN 0.910 nan 8.270 nan 0.000 0.416 77 H N 0.823 119.598 119.070 -0.491 0.000 3.149 77 H HA 0.571 5.123 4.556 -0.007 0.000 0.334 77 H C -1.381 173.646 175.328 -0.502 0.000 1.000 77 H CA -0.358 55.295 56.048 -0.657 0.000 1.415 77 H CB 0.997 30.301 29.762 -0.763 0.000 1.819 77 H HN 0.711 nan 8.280 nan 0.000 0.486 78 I N 1.574 121.674 120.570 -0.783 0.000 2.934 78 I HA 0.612 4.778 4.170 -0.007 0.000 0.306 78 I C -1.872 173.796 176.117 -0.748 0.000 1.110 78 I CA -0.983 59.995 61.300 -0.537 0.000 1.019 78 I CB 2.607 40.506 38.000 -0.169 0.000 1.227 78 I HN 0.229 nan 8.210 nan 0.000 0.434 79 F N 3.469 123.225 119.950 -0.324 0.000 2.520 79 F HA 0.707 5.230 4.527 -0.007 0.000 0.322 79 F C -0.396 175.208 175.800 -0.326 0.000 1.103 79 F CA -0.882 56.956 58.000 -0.270 0.000 0.926 79 F CB 2.281 41.154 39.000 -0.210 0.000 1.154 79 F HN 0.142 nan 8.300 nan 0.000 0.453 80 V N 2.721 122.524 119.914 -0.184 0.000 2.483 80 V HA 0.751 4.867 4.120 -0.007 0.000 0.297 80 V C -0.378 175.655 176.094 -0.100 0.000 1.027 80 V CA -0.922 61.162 62.300 -0.361 0.000 0.855 80 V CB 1.410 32.869 31.823 -0.606 0.000 0.995 80 V HN 0.893 nan 8.190 nan 0.000 0.424 81 A N 3.367 126.167 122.820 -0.035 0.000 2.292 81 A HA 0.812 5.128 4.320 -0.007 0.000 0.319 81 A C 0.121 177.716 177.584 0.018 0.000 1.206 81 A CA -0.401 51.641 52.037 0.007 0.000 0.835 81 A CB 0.820 19.826 19.000 0.011 0.000 1.164 81 A HN 0.719 nan 8.150 nan 0.000 0.505 82 T N 4.042 118.587 114.554 -0.015 0.000 2.791 82 T HA 0.508 4.854 4.350 -0.007 0.000 0.288 82 T C -0.387 174.234 174.700 -0.132 0.000 0.999 82 T CA -0.188 61.847 62.100 -0.108 0.000 0.952 82 T CB 0.367 69.209 68.868 -0.044 0.000 0.938 82 T HN 0.418 nan 8.240 nan 0.000 0.444 83 I N 2.840 123.298 120.570 -0.186 0.000 2.406 83 I HA 0.340 4.506 4.170 -0.007 0.000 0.290 83 I C 0.040 176.069 176.117 -0.147 0.000 0.999 83 I CA -1.105 60.119 61.300 -0.127 0.000 1.124 83 I CB 1.571 39.525 38.000 -0.077 0.000 1.289 83 I HN 0.566 nan 8.210 nan 0.000 0.441 84 D N 6.595 126.928 120.400 -0.111 0.000 2.365 84 D HA 0.206 4.842 4.640 -0.007 0.000 0.237 84 D C 0.881 177.138 176.300 -0.071 0.000 1.190 84 D CA -0.163 53.778 54.000 -0.099 0.000 0.867 84 D CB 1.017 41.766 40.800 -0.085 0.000 1.050 84 D HN 0.459 nan 8.370 nan 0.000 0.491 85 L N 3.378 124.561 121.223 -0.066 0.000 2.552 85 L HA -0.025 4.311 4.340 -0.007 0.000 0.227 85 L C 1.763 178.615 176.870 -0.030 0.000 1.146 85 L CA 0.035 54.856 54.840 -0.033 0.000 0.858 85 L CB -0.249 41.792 42.059 -0.029 0.000 0.969 85 L HN 0.333 nan 8.230 nan 0.000 0.451 86 N N 0.127 118.802 118.700 -0.042 0.000 2.244 86 N HA -0.132 4.603 4.740 -0.007 0.000 0.183 86 N C 1.640 177.132 175.510 -0.031 0.000 1.016 86 N CA 1.070 54.099 53.050 -0.035 0.000 0.866 86 N CB 0.164 38.629 38.487 -0.038 0.000 0.980 86 N HN 0.398 nan 8.380 nan 0.000 0.430 87 E N -0.134 120.042 120.200 -0.040 0.000 2.201 87 E HA 0.152 4.498 4.350 -0.007 0.000 0.193 87 E C 0.349 176.928 176.600 -0.035 0.000 0.957 87 E CA 0.278 56.650 56.400 -0.046 0.000 0.858 87 E CB 0.400 30.057 29.700 -0.073 0.000 0.816 87 E HN 0.146 nan 8.360 nan 0.000 0.475 88 L N -0.886 120.323 121.223 -0.024 0.000 2.279 88 L HA 0.460 4.796 4.340 -0.007 0.000 0.262 88 L C 0.185 177.082 176.870 0.045 0.000 1.019 88 L CA -0.412 54.433 54.840 0.009 0.000 0.823 88 L CB 1.998 44.057 42.059 0.001 0.000 1.358 88 L HN -0.206 nan 8.230 nan 0.000 0.432 89 T N -0.697 113.906 114.554 0.082 0.000 2.716 89 T HA 0.743 5.089 4.350 -0.007 0.000 0.286 89 T C -1.605 173.210 174.700 0.192 0.000 1.052 89 T CA -0.378 61.793 62.100 0.118 0.000 1.024 89 T CB 1.060 69.962 68.868 0.056 0.000 1.349 89 T HN 0.358 nan 8.240 nan 0.000 0.525 90 F N -0.110 119.867 119.950 0.046 0.000 2.611 90 F HA 0.863 5.386 4.527 -0.008 0.000 0.324 90 F C -0.491 175.296 175.800 -0.022 0.000 1.061 90 F CA -0.776 57.236 58.000 0.021 0.000 0.954 90 F CB 1.778 40.787 39.000 0.015 0.000 1.301 90 F HN 0.563 nan 8.300 nan 0.000 0.482 91 T N 2.060 116.529 114.554 -0.142 0.000 2.933 91 T HA 0.596 4.942 4.350 -0.007 0.000 0.305 91 T C -3.109 171.558 174.700 -0.056 0.000 1.092 91 T CA -1.920 59.883 62.100 -0.495 0.000 1.008 91 T CB 1.796 70.428 68.868 -0.394 0.000 1.102 91 T HN 0.528 nan 8.240 nan 0.000 0.469 92 P HA 0.518 nan 4.420 nan 0.000 0.269 92 P C -1.493 175.907 177.300 0.167 0.000 1.215 92 P CA -0.306 62.912 63.100 0.196 0.000 0.780 92 P CB 0.574 32.528 31.700 0.424 0.000 0.898 93 A N 1.078 124.030 122.820 0.220 0.000 2.498 93 A HA 0.764 5.080 4.320 -0.007 0.000 0.298 93 A C -0.257 177.515 177.584 0.314 0.000 1.075 93 A CA -0.355 51.809 52.037 0.212 0.000 0.714 93 A CB 1.142 20.229 19.000 0.144 0.000 1.299 93 A HN 0.546 nan 8.150 nan 0.000 0.407 94 T N -1.545 113.131 114.554 0.204 0.000 2.938 94 T HA 0.416 4.762 4.350 -0.007 0.000 0.285 94 T C 1.020 175.540 174.700 -0.300 0.000 1.028 94 T CA -0.225 61.925 62.100 0.084 0.000 1.005 94 T CB 1.368 70.308 68.868 0.119 0.000 1.157 94 T HN 0.720 nan 8.240 nan 0.000 0.550 95 K N 0.246 120.328 120.400 -0.529 0.000 2.152 95 K HA -0.162 4.154 4.320 -0.007 0.000 0.206 95 K C 0.606 177.025 176.600 -0.301 0.000 1.048 95 K CA 2.184 58.056 56.287 -0.692 0.000 0.933 95 K CB -0.304 31.961 32.500 -0.392 0.000 0.721 95 K HN 0.795 nan 8.250 nan 0.000 0.447 96 D N -1.552 118.748 120.400 -0.167 0.000 2.503 96 D HA 0.031 4.667 4.640 -0.007 0.000 0.218 96 D C -0.134 176.138 176.300 -0.046 0.000 1.183 96 D CA -0.100 53.850 54.000 -0.083 0.000 0.827 96 D CB 0.180 40.944 40.800 -0.061 0.000 1.034 96 D HN 0.162 nan 8.370 nan 0.000 0.510 97 D N 0.159 120.534 120.400 -0.041 0.000 3.059 97 D HA -0.190 4.446 4.640 -0.007 0.000 0.220 97 D C -0.726 175.570 176.300 -0.007 0.000 1.169 97 D CA 0.853 54.848 54.000 -0.009 0.000 0.902 97 D CB -0.868 39.929 40.800 -0.005 0.000 1.116 97 D HN 0.430 nan 8.370 nan 0.000 0.417 98 K N -0.082 120.309 120.400 -0.015 0.000 2.118 98 K HA 0.393 4.708 4.320 -0.007 0.000 0.267 98 K C 0.251 176.830 176.600 -0.035 0.000 0.991 98 K CA -0.704 55.571 56.287 -0.021 0.000 0.916 98 K CB 0.594 33.081 32.500 -0.021 0.000 1.041 98 K HN -0.011 nan 8.250 nan 0.000 0.455 99 N N 2.072 120.740 118.700 -0.053 0.000 3.271 99 N HA 0.108 4.843 4.740 -0.007 0.000 0.303 99 N C -0.933 174.507 175.510 -0.118 0.000 1.415 99 N CA -0.107 52.880 53.050 -0.105 0.000 1.159 99 N CB 0.381 38.815 38.487 -0.088 0.000 1.432 99 N HN 0.363 nan 8.380 nan 0.000 0.521 100 V N -2.423 117.434 119.914 -0.096 0.000 3.078 100 V HA 0.738 4.854 4.120 -0.007 0.000 0.311 100 V C -2.685 173.386 176.094 -0.039 0.000 1.138 100 V CA -2.368 59.890 62.300 -0.070 0.000 1.007 100 V CB 1.837 33.638 31.823 -0.037 0.000 1.045 100 V HN -0.094 nan 8.190 nan 0.000 0.432 101 P HA 0.364 nan 4.420 nan 0.000 0.270 101 P C -0.023 177.332 177.300 0.092 0.000 1.223 101 P CA 0.350 63.487 63.100 0.062 0.000 0.785 101 P CB 0.245 31.976 31.700 0.051 0.000 0.923 102 A N 1.361 124.279 122.820 0.163 0.000 2.561 102 A HA 0.200 4.516 4.320 -0.007 0.000 0.234 102 A C 1.301 178.933 177.584 0.080 0.000 1.055 102 A CA 0.956 53.070 52.037 0.128 0.000 0.756 102 A CB -0.578 18.531 19.000 0.182 0.000 0.986 102 A HN 0.697 nan 8.150 nan 0.000 0.505 103 T N -0.628 113.953 114.554 0.046 0.000 2.990 103 T HA 0.537 4.883 4.350 -0.007 0.000 0.250 103 T C 0.863 175.578 174.700 0.027 0.000 1.041 103 T CA 0.887 63.006 62.100 0.031 0.000 1.010 103 T CB 0.090 68.968 68.868 0.016 0.000 1.003 103 T HN 2.200 nan 8.240 nan 0.000 0.499 104 G N 1.314 110.128 108.800 0.023 0.000 2.367 104 G HA2 0.346 4.302 3.960 -0.007 0.000 0.272 104 G HA3 0.346 4.302 3.960 -0.007 0.000 0.272 104 G C -2.586 172.314 174.900 0.001 0.000 1.271 104 G CA -0.260 44.849 45.100 0.015 0.000 0.893 104 G HN -0.132 nan 8.290 nan 0.000 0.485 105 P HA 0.049 nan 4.420 nan 0.000 0.219 105 P C 1.711 178.999 177.300 -0.021 0.000 1.150 105 P CA 1.617 64.710 63.100 -0.012 0.000 0.814 105 P CB 0.064 31.760 31.700 -0.007 0.000 0.787 106 E N 0.090 120.280 120.200 -0.017 0.000 2.333 106 E HA -0.142 4.204 4.350 -0.007 0.000 0.200 106 E C 1.167 177.746 176.600 -0.036 0.000 1.010 106 E CA 1.354 57.741 56.400 -0.023 0.000 0.841 106 E CB -1.260 28.430 29.700 -0.018 0.000 0.757 106 E HN 0.181 nan 8.360 nan 0.000 0.508 107 S N 0.122 115.799 115.700 -0.038 0.000 2.522 107 S HA 0.060 4.526 4.470 -0.007 0.000 0.227 107 S C 0.574 175.121 174.600 -0.089 0.000 0.986 107 S CA 0.015 58.183 58.200 -0.054 0.000 0.929 107 S CB 0.232 63.415 63.200 -0.029 0.000 0.769 107 S HN 0.135 nan 8.310 nan 0.000 0.529 108 S N 1.134 116.789 115.700 -0.076 0.000 2.509 108 S HA 0.827 5.293 4.470 -0.007 0.000 0.297 108 S C -0.246 174.344 174.600 -0.017 0.000 1.118 108 S CA -0.626 57.535 58.200 -0.066 0.000 1.074 108 S CB 1.755 64.901 63.200 -0.090 0.000 1.038 108 S HN 0.433 nan 8.310 nan 0.000 0.498 109 A N 3.397 126.253 122.820 0.059 0.000 2.612 109 A HA 0.831 5.147 4.320 -0.007 0.000 0.293 109 A C -3.284 174.383 177.584 0.139 0.000 1.075 109 A CA -1.777 50.308 52.037 0.079 0.000 0.680 109 A CB 0.828 19.855 19.000 0.045 0.000 1.279 109 A HN 0.497 nan 8.150 nan 0.000 0.411 110 P HA 0.165 nan 4.420 nan 0.000 0.269 110 P C 1.125 178.456 177.300 0.051 0.000 1.215 110 P CA -0.359 62.766 63.100 0.041 0.000 0.780 110 P CB 0.517 32.240 31.700 0.039 0.000 0.898 111 L N 5.713 126.879 121.223 -0.095 0.000 2.051 111 L HA -0.159 4.177 4.340 -0.007 0.000 0.214 111 L C -0.940 175.877 176.870 -0.088 0.000 1.076 111 L CA 2.790 57.497 54.840 -0.222 0.000 0.758 111 L CB -2.218 39.699 42.059 -0.237 0.000 0.890 111 L HN 0.425 nan 8.230 nan 0.000 0.433 112 P HA -0.178 nan 4.420 nan 0.000 0.217 112 P C 1.970 179.326 177.300 0.093 0.000 1.148 112 P CA 1.281 64.380 63.100 -0.003 0.000 0.828 112 P CB -0.145 31.651 31.700 0.159 0.000 0.783 113 I N -1.064 119.641 120.570 0.225 0.000 2.264 113 I HA -0.255 3.911 4.170 -0.007 0.000 0.248 113 I C 2.346 178.556 176.117 0.156 0.000 1.111 113 I CA 1.705 63.156 61.300 0.252 0.000 1.382 113 I CB -1.790 36.310 38.000 0.166 0.000 1.060 113 I HN 0.229 nan 8.210 nan 0.000 0.418 114 H N 0.617 119.653 119.070 -0.058 0.000 2.353 114 H HA -0.093 4.459 4.556 -0.007 0.000 0.300 114 H C 2.259 177.465 175.328 -0.204 0.000 1.090 114 H CA 1.340 57.329 56.048 -0.098 0.000 1.327 114 H CB 0.174 29.874 29.762 -0.104 0.000 1.383 114 H HN 0.334 nan 8.280 nan 0.000 0.508 115 A N 1.310 123.964 122.820 -0.278 0.000 1.877 115 A HA -0.169 4.147 4.320 -0.007 0.000 0.216 115 A C 2.095 179.295 177.584 -0.639 0.000 1.186 115 A CA 1.374 52.938 52.037 -0.787 0.000 0.620 115 A CB -0.934 17.041 19.000 -1.708 0.000 0.822 115 A HN 0.200 nan 8.150 nan 0.000 0.443 116 F N 0.197 119.981 119.950 -0.277 0.000 2.161 116 F HA -0.114 4.408 4.527 -0.007 0.000 0.300 116 F C 2.780 178.562 175.800 -0.030 0.000 1.089 116 F CA 0.933 58.928 58.000 -0.008 0.000 1.282 116 F CB -0.663 38.383 39.000 0.078 0.000 1.010 116 F HN 0.263 nan 8.300 nan 0.000 0.485 117 A N -0.355 122.532 122.820 0.112 0.000 1.929 117 A HA 0.065 4.381 4.320 -0.007 0.000 0.216 117 A C 2.401 179.996 177.584 0.018 0.000 1.176 117 A CA 1.401 53.468 52.037 0.050 0.000 0.628 117 A CB -1.189 17.809 19.000 -0.003 0.000 0.816 117 A HN 0.279 nan 8.150 nan 0.000 0.444 118 A N -0.119 122.687 122.820 -0.022 0.000 1.877 118 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 118 A C 1.950 179.530 177.584 -0.007 0.000 1.186 118 A CA 2.040 54.060 52.037 -0.029 0.000 0.620 118 A CB -0.517 18.441 19.000 -0.072 0.000 0.822 118 A HN 0.530 nan 8.150 nan 0.000 0.443 119 E N 0.182 120.380 120.200 -0.004 0.000 2.085 119 E HA -0.105 4.241 4.350 -0.007 0.000 0.194 119 E C 1.879 178.524 176.600 0.075 0.000 0.994 119 E CA 1.527 57.961 56.400 0.057 0.000 0.801 119 E CB -0.372 29.417 29.700 0.149 0.000 0.743 119 E HN 0.504 nan 8.360 nan 0.000 0.453 120 A N -0.044 122.826 122.820 0.084 0.000 2.119 120 A HA -0.044 4.272 4.320 -0.007 0.000 0.217 120 A C 1.675 179.283 177.584 0.040 0.000 1.153 120 A CA 1.174 53.251 52.037 0.067 0.000 0.692 120 A CB -0.283 18.757 19.000 0.067 0.000 0.799 120 A HN 0.217 nan 8.150 nan 0.000 0.458 121 N N -1.053 117.666 118.700 0.033 0.000 2.321 121 N HA 0.308 5.043 4.740 -0.007 0.000 0.242 121 N C 0.746 176.271 175.510 0.025 0.000 1.141 121 N CA 0.800 53.864 53.050 0.024 0.000 0.864 121 N CB 0.220 38.717 38.487 0.017 0.000 1.100 121 N HN 0.432 nan 8.380 nan 0.000 0.510 122 G N -0.033 108.786 108.800 0.031 0.000 2.175 122 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.244 122 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.244 122 G C 0.029 174.950 174.900 0.036 0.000 0.982 122 G CA -0.053 45.067 45.100 0.032 0.000 0.641 122 G HN 0.384 nan 8.290 nan 0.000 0.527 123 K N 0.361 120.780 120.400 0.032 0.000 2.095 123 K HA 0.634 4.950 4.320 -0.007 0.000 0.252 123 K C -0.311 176.311 176.600 0.037 0.000 0.977 123 K CA -0.201 56.107 56.287 0.035 0.000 0.900 123 K CB 1.151 33.663 32.500 0.020 0.000 1.060 123 K HN 0.039 nan 8.250 nan 0.000 0.449 124 T N 1.491 116.079 114.554 0.057 0.000 2.842 124 T HA 0.256 4.602 4.350 -0.007 0.000 0.308 124 T C -0.661 174.049 174.700 0.017 0.000 1.041 124 T CA -0.666 61.457 62.100 0.039 0.000 0.964 124 T CB 0.639 69.575 68.868 0.114 0.000 0.972 124 T HN 0.131 nan 8.240 nan 0.000 0.460 125 V N 3.767 123.632 119.914 -0.082 0.000 2.407 125 V HA 0.294 4.410 4.120 -0.007 0.000 0.278 125 V C -0.095 175.902 176.094 -0.160 0.000 1.037 125 V CA -0.357 61.899 62.300 -0.073 0.000 0.900 125 V CB 1.458 33.141 31.823 -0.233 0.000 0.983 125 V HN 1.003 nan 8.190 nan 0.000 0.459 126 W N 3.816 125.171 121.300 0.093 0.000 2.871 126 W HA 0.561 5.217 4.660 -0.007 0.000 0.267 126 W C 0.114 176.674 176.519 0.069 0.000 1.180 126 W CA -0.045 57.355 57.345 0.092 0.000 1.463 126 W CB 0.750 30.238 29.460 0.047 0.000 0.966 126 W HN 0.390 nan 8.180 nan 0.000 0.605 127 L N -0.428 120.922 121.223 0.210 0.000 2.556 127 L HA 0.817 5.153 4.340 -0.007 0.000 0.257 127 L C -0.629 176.252 176.870 0.019 0.000 0.955 127 L CA -0.649 54.254 54.840 0.105 0.000 0.850 127 L CB 1.704 43.827 42.059 0.105 0.000 1.398 127 L HN -0.152 nan 8.230 nan 0.000 0.412 128 G N 2.004 110.781 108.800 -0.037 0.000 2.718 128 G HA2 0.650 4.606 3.960 -0.007 0.000 0.295 128 G HA3 0.650 4.606 3.960 -0.007 0.000 0.295 128 G C -1.730 173.112 174.900 -0.096 0.000 1.421 128 G CA -0.121 44.931 45.100 -0.080 0.000 0.902 128 G HN 0.941 nan 8.290 nan 0.000 0.501 129 V N -0.949 118.907 119.914 -0.097 0.000 3.040 129 V HA 0.719 4.835 4.120 -0.007 0.000 0.312 129 V C -0.049 175.961 176.094 -0.141 0.000 1.115 129 V CA -1.395 60.840 62.300 -0.109 0.000 0.998 129 V CB 1.849 33.631 31.823 -0.070 0.000 1.042 129 V HN 1.006 nan 8.190 nan 0.000 0.433 130 N N 1.566 120.173 118.700 -0.155 0.000 2.340 130 N HA 0.303 5.039 4.740 -0.007 0.000 0.236 130 N C 0.379 175.809 175.510 -0.134 0.000 1.296 130 N CA 0.480 53.421 53.050 -0.181 0.000 0.896 130 N CB 1.281 39.665 38.487 -0.171 0.000 1.127 130 N HN 1.082 nan 8.380 nan 0.000 0.442 131 G N -0.251 108.470 108.800 -0.131 0.000 3.392 131 G HA2 0.083 4.039 3.960 -0.007 0.000 0.188 131 G HA3 0.083 4.039 3.960 -0.007 0.000 0.188 131 G C -0.536 174.309 174.900 -0.091 0.000 1.485 131 G CA 0.032 45.076 45.100 -0.094 0.000 0.943 131 G HN 0.675 nan 8.290 nan 0.000 0.627 132 D N -1.313 119.055 120.400 -0.054 0.000 2.387 132 D HA 0.323 4.959 4.640 -0.007 0.000 0.251 132 D C -0.709 175.576 176.300 -0.025 0.000 1.141 132 D CA -0.514 53.476 54.000 -0.018 0.000 0.987 132 D CB 0.526 41.276 40.800 -0.083 0.000 1.116 132 D HN 0.090 nan 8.370 nan 0.000 0.491 133 Y N 0.756 121.052 120.300 -0.006 0.000 2.511 133 Y HA 0.155 4.701 4.550 -0.006 0.000 0.332 133 Y C -0.149 175.614 175.900 -0.227 0.000 1.177 133 Y CA 0.438 58.520 58.100 -0.029 0.000 1.422 133 Y CB 0.252 38.708 38.460 -0.006 0.000 1.271 133 Y HN 0.191 nan 8.280 nan 0.000 0.550 134 Y N 1.016 121.271 120.300 -0.075 0.000 2.429 134 Y HA 0.657 5.203 4.550 -0.006 0.000 0.342 134 Y C 0.231 176.034 175.900 -0.162 0.000 1.004 134 Y CA -1.246 56.774 58.100 -0.132 0.000 1.075 134 Y CB 1.536 39.948 38.460 -0.080 0.000 1.214 134 Y HN 0.674 nan 8.280 nan 0.000 0.455 135 A N 2.202 124.934 122.820 -0.147 0.000 2.269 135 A HA 0.648 4.964 4.320 -0.007 0.000 0.319 135 A C -0.740 176.875 177.584 0.052 0.000 1.110 135 A CA -0.544 51.437 52.037 -0.093 0.000 0.847 135 A CB 0.563 19.450 19.000 -0.190 0.000 1.161 135 A HN 0.730 nan 8.150 nan 0.000 0.497 136 D N -0.618 119.817 120.400 0.058 0.000 2.423 136 D HA 0.362 4.998 4.640 -0.007 0.000 0.235 136 D C -0.946 175.396 176.300 0.070 0.000 1.011 136 D CA -0.236 53.805 54.000 0.068 0.000 0.963 136 D CB 0.983 41.814 40.800 0.051 0.000 1.349 136 D HN 0.642 nan 8.370 nan 0.000 0.508 137 N N 0.504 119.241 118.700 0.061 0.000 2.681 137 N HA -0.108 4.627 4.740 -0.007 0.000 0.259 137 N C -2.466 173.081 175.510 0.061 0.000 1.066 137 N CA -0.003 53.079 53.050 0.053 0.000 0.717 137 N CB -0.892 37.622 38.487 0.045 0.000 0.885 137 N HN 0.267 nan 8.380 nan 0.000 0.547 138 P HA 0.298 nan 4.420 nan 0.000 0.283 138 P C -0.279 177.077 177.300 0.094 0.000 1.271 138 P CA -0.671 62.470 63.100 0.069 0.000 0.841 138 P CB 0.876 32.614 31.700 0.063 0.000 1.122 139 R N 1.749 122.306 120.500 0.095 0.000 2.458 139 R HA 0.159 4.495 4.340 -0.007 0.000 0.303 139 R C 0.342 176.764 176.300 0.202 0.000 1.013 139 R CA 0.511 56.694 56.100 0.139 0.000 1.026 139 R CB -0.271 30.088 30.300 0.099 0.000 0.948 139 R HN 0.592 nan 8.270 nan 0.000 0.417 140 R N 2.491 123.140 120.500 0.249 0.000 2.594 140 R HA 0.366 4.702 4.340 -0.007 0.000 0.265 140 R C -1.288 174.940 176.300 -0.120 0.000 1.070 140 R CA -0.995 55.213 56.100 0.181 0.000 0.909 140 R CB 0.783 31.179 30.300 0.159 0.000 1.243 140 R HN 0.336 nan 8.270 nan 0.000 0.455 144 L N 0.159 121.522 121.223 0.232 0.000 2.456 144 L HA 0.687 5.022 4.340 -0.007 0.000 0.272 144 L C -0.793 176.325 176.870 0.414 0.000 1.189 144 L CA -0.012 55.022 54.840 0.323 0.000 0.846 144 L CB 0.510 42.712 42.059 0.239 0.000 1.111 144 L HN 0.459 nan 8.230 nan 0.000 0.475 145 F N 5.061 125.173 119.950 0.271 0.000 2.730 145 F HA 0.411 4.933 4.527 -0.008 0.000 0.335 145 F C -1.657 174.284 175.800 0.235 0.000 1.212 145 F CA -0.974 57.163 58.000 0.229 0.000 1.016 145 F CB 0.623 39.694 39.000 0.118 0.000 1.290 145 F HN 0.282 nan 8.300 nan 0.000 0.495 146 Y N 4.021 124.500 120.300 0.297 0.000 2.499 146 Y HA 0.615 5.161 4.550 -0.007 0.000 0.347 146 Y C -0.539 175.445 175.900 0.141 0.000 0.987 146 Y CA -1.038 57.121 58.100 0.097 0.000 1.044 146 Y CB 2.372 40.917 38.460 0.142 0.000 1.245 146 Y HN 0.526 nan 8.280 nan 0.000 0.461 147 K N 2.224 122.713 120.400 0.149 0.000 2.565 147 K HA 0.279 4.595 4.320 -0.007 0.000 0.251 147 K C -1.371 175.348 176.600 0.199 0.000 0.956 147 K CA -0.434 56.001 56.287 0.248 0.000 0.809 147 K CB 1.021 33.536 32.500 0.025 0.000 1.267 147 K HN 0.732 nan 8.250 nan 0.000 0.438 148 D N 3.142 123.719 120.400 0.296 0.000 2.837 148 D HA -0.193 4.443 4.640 -0.007 0.000 0.230 148 D C 0.644 176.959 176.300 0.025 0.000 1.152 148 D CA 1.889 55.941 54.000 0.087 0.000 0.736 148 D CB -1.221 39.634 40.800 0.091 0.000 1.084 148 D HN 1.120 nan 8.370 nan 0.000 0.429 149 G N -2.080 106.751 108.800 0.052 0.000 2.179 149 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.260 149 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.260 149 G C 0.335 175.309 174.900 0.123 0.000 0.977 149 G CA 0.311 45.468 45.100 0.095 0.000 0.641 149 G HN 0.621 nan 8.290 nan 0.000 0.533 150 V N 0.971 120.914 119.914 0.049 0.000 2.427 150 V HA 0.504 4.620 4.120 -0.007 0.000 0.286 150 V C 1.183 177.097 176.094 -0.299 0.000 1.034 150 V CA -0.522 61.731 62.300 -0.078 0.000 0.893 150 V CB 1.438 33.202 31.823 -0.098 0.000 0.982 150 V HN 0.598 nan 8.190 nan 0.000 0.452 151 C N 6.384 125.379 119.300 -0.508 0.000 2.566 151 C HA 0.389 4.845 4.460 -0.007 0.000 0.393 151 C C 1.518 176.183 174.990 -0.542 0.000 1.309 151 C CA -0.191 58.231 59.018 -0.993 0.000 1.801 151 C CB -1.466 25.809 27.740 -0.775 0.000 2.493 151 C HN 0.883 nan 8.230 nan 0.000 0.575 152 I N 3.662 123.905 120.570 -0.546 0.000 2.810 152 I HA 0.164 4.330 4.170 -0.007 0.000 0.262 152 I C 0.560 176.593 176.117 -0.139 0.000 1.131 152 I CA 0.533 61.617 61.300 -0.361 0.000 1.453 152 I CB -0.155 37.430 38.000 -0.691 0.000 1.161 152 I HN 0.682 nan 8.210 nan 0.000 0.444 153 N N -0.343 118.321 118.700 -0.061 0.000 2.397 153 N HA 0.134 4.869 4.740 -0.007 0.000 0.291 153 N C 0.183 175.772 175.510 0.131 0.000 1.065 153 N CA -0.141 52.951 53.050 0.069 0.000 0.884 153 N CB 1.535 40.130 38.487 0.181 0.000 1.551 153 N HN -0.024 nan 8.380 nan 0.000 0.487 154 S N 1.824 117.598 115.700 0.124 0.000 2.512 154 S HA 0.124 4.590 4.470 -0.007 0.000 0.216 154 S C -0.018 174.708 174.600 0.210 0.000 1.006 154 S CA -0.041 58.312 58.200 0.254 0.000 0.915 154 S CB 0.136 63.467 63.200 0.219 0.000 0.824 154 S HN 0.507 nan 8.310 nan 0.000 0.497 155 Q N 2.784 122.648 119.800 0.107 0.000 2.963 155 Q HA 0.258 4.594 4.340 -0.007 0.000 0.262 155 Q C -0.909 175.102 176.000 0.018 0.000 1.318 155 Q CA -0.411 55.372 55.803 -0.033 0.000 1.089 155 Q CB -0.394 28.299 28.738 -0.075 0.000 1.424 155 Q HN 0.784 nan 8.270 nan 0.000 0.560 156 Y N -0.980 119.387 120.300 0.112 0.000 2.480 156 Y HA 0.311 4.857 4.550 -0.008 0.000 0.338 156 Y C 0.014 176.029 175.900 0.191 0.000 1.220 156 Y CA -1.130 57.077 58.100 0.179 0.000 1.430 156 Y CB 0.212 38.766 38.460 0.157 0.000 1.311 156 Y HN 0.089 nan 8.280 nan 0.000 0.575 157 F N 0.881 120.861 119.950 0.049 0.000 2.444 157 F HA 0.118 4.641 4.527 -0.006 0.000 0.331 157 F C 0.982 176.847 175.800 0.108 0.000 1.167 157 F CA -0.955 57.022 58.000 -0.037 0.000 1.262 157 F CB 0.315 39.181 39.000 -0.223 0.000 1.196 157 F HN 0.656 nan 8.300 nan 0.000 0.583 158 E N 0.653 120.976 120.200 0.206 0.000 2.558 158 E HA 0.196 4.541 4.350 -0.007 0.000 0.255 158 E C 1.067 177.814 176.600 0.244 0.000 0.968 158 E CA 1.017 57.525 56.400 0.180 0.000 0.939 158 E CB -0.034 29.726 29.700 0.101 0.000 0.921 158 E HN 0.835 nan 8.360 nan 0.000 0.477 159 G N 4.672 113.606 108.800 0.225 0.000 2.253 159 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.251 159 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.251 159 G C 0.250 175.202 174.900 0.087 0.000 0.998 159 G CA 0.265 45.477 45.100 0.187 0.000 0.621 159 G HN 0.780 nan 8.290 nan 0.000 0.524 160 H N 1.361 120.461 119.070 0.051 0.000 2.680 160 H HA 0.274 4.826 4.556 -0.008 0.000 0.224 160 H C 0.328 175.672 175.328 0.026 0.000 1.866 160 H CA 0.327 56.355 56.048 -0.035 0.000 1.302 160 H CB 0.441 30.121 29.762 -0.137 0.000 1.709 160 H HN 0.269 nan 8.280 nan 0.000 0.537 161 D N 0.492 120.916 120.400 0.039 0.000 2.392 161 D HA 0.004 4.640 4.640 -0.007 0.000 0.206 161 D C 0.474 176.705 176.300 -0.116 0.000 1.046 161 D CA 0.327 54.239 54.000 -0.147 0.000 0.865 161 D CB 0.681 41.463 40.800 -0.030 0.000 0.969 161 D HN 0.397 nan 8.370 nan 0.000 0.509 162 E N 0.209 120.413 120.200 0.007 0.000 2.366 162 E HA 0.381 4.727 4.350 -0.007 0.000 0.266 162 E C -0.202 176.437 176.600 0.065 0.000 1.051 162 E CA -0.401 56.028 56.400 0.048 0.000 0.884 162 E CB 1.449 31.204 29.700 0.092 0.000 1.006 162 E HN -0.110 nan 8.360 nan 0.000 0.417 163 V N 0.366 120.344 119.914 0.107 0.000 2.932 163 V HA 0.515 4.631 4.120 -0.007 0.000 0.307 163 V C -1.334 174.917 176.094 0.261 0.000 1.147 163 V CA -1.278 61.125 62.300 0.172 0.000 0.951 163 V CB 1.538 33.449 31.823 0.147 0.000 1.031 163 V HN 0.475 nan 8.190 nan 0.000 0.426 164 L N 5.756 127.121 121.223 0.235 0.000 2.272 164 L HA 0.868 5.204 4.340 -0.007 0.000 0.289 164 L C -0.753 176.359 176.870 0.404 0.000 1.032 164 L CA -0.078 54.876 54.840 0.190 0.000 0.810 164 L CB 0.953 42.992 42.059 -0.034 0.000 1.205 164 L HN 0.909 nan 8.230 nan 0.000 0.422 165 Y N 2.073 122.538 120.300 0.275 0.000 2.609 165 Y HA 0.763 5.309 4.550 -0.006 0.000 0.342 165 Y C -1.070 175.085 175.900 0.426 0.000 1.058 165 Y CA -1.158 57.161 58.100 0.365 0.000 1.055 165 Y CB 1.228 39.814 38.460 0.210 0.000 1.292 165 Y HN 0.723 nan 8.280 nan 0.000 0.476 166 Q N 2.221 122.302 119.800 0.470 0.000 2.331 166 Q HA 0.610 4.946 4.340 -0.007 0.000 0.272 166 Q C -1.798 174.288 176.000 0.145 0.000 1.062 166 Q CA -0.807 55.140 55.803 0.240 0.000 0.806 166 Q CB 2.258 31.073 28.738 0.128 0.000 1.312 166 Q HN 0.923 nan 8.270 nan 0.000 0.431 167 L N 2.613 123.890 121.223 0.091 0.000 2.439 167 L HA 0.349 4.685 4.340 -0.007 0.000 0.259 167 L C 1.177 178.027 176.870 -0.033 0.000 1.129 167 L CA -0.502 54.346 54.840 0.012 0.000 0.803 167 L CB 0.551 42.599 42.059 -0.019 0.000 1.161 167 L HN 0.714 nan 8.230 nan 0.000 0.462 168 K N 0.882 121.259 120.400 -0.039 0.000 2.280 168 K HA -0.139 4.177 4.320 -0.007 0.000 0.202 168 K C 1.326 177.908 176.600 -0.029 0.000 1.047 168 K CA 1.218 57.475 56.287 -0.050 0.000 0.942 168 K CB -0.177 32.305 32.500 -0.029 0.000 0.739 168 K HN 0.615 nan 8.250 nan 0.000 0.457 169 N N -0.128 118.568 118.700 -0.007 0.000 2.521 169 N HA -0.042 4.694 4.740 -0.007 0.000 0.188 169 N C 0.999 176.507 175.510 -0.004 0.000 1.146 169 N CA 1.114 54.166 53.050 0.003 0.000 0.893 169 N CB 0.357 38.858 38.487 0.023 0.000 0.975 169 N HN 0.229 nan 8.380 nan 0.000 0.451 170 G N -0.909 107.881 108.800 -0.017 0.000 2.217 170 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.246 170 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.246 170 G C -0.394 174.489 174.900 -0.029 0.000 0.990 170 G CA 0.009 45.095 45.100 -0.022 0.000 0.627 170 G HN 0.397 nan 8.290 nan 0.000 0.522 171 E N 1.497 121.679 120.200 -0.029 0.000 2.316 171 E HA 0.449 4.795 4.350 -0.007 0.000 0.275 171 E C 0.009 176.486 176.600 -0.204 0.000 1.029 171 E CA 0.372 56.694 56.400 -0.130 0.000 0.871 171 E CB 1.055 30.722 29.700 -0.055 0.000 1.022 171 E HN 0.239 nan 8.360 nan 0.000 0.418 172 T N 3.178 117.504 114.554 -0.379 0.000 2.823 172 T HA 0.547 4.892 4.350 -0.007 0.000 0.279 172 T C -0.726 173.545 174.700 -0.715 0.000 0.998 172 T CA -0.436 61.495 62.100 -0.281 0.000 0.994 172 T CB 0.397 69.258 68.868 -0.012 0.000 0.960 172 T HN 0.228 nan 8.240 nan 0.000 0.448 173 Y N 0.126 120.193 120.300 -0.388 0.000 2.581 173 Y HA 0.633 5.180 4.550 -0.005 0.000 0.345 173 Y C -0.479 175.214 175.900 -0.345 0.000 1.036 173 Y CA -1.197 56.623 58.100 -0.466 0.000 1.042 173 Y CB 1.737 39.675 38.460 -0.870 0.000 1.289 173 Y HN 0.297 nan 8.280 nan 0.000 0.471 174 V N 1.639 121.583 119.914 0.050 0.000 2.487 174 V HA 0.926 5.042 4.120 -0.007 0.000 0.298 174 V C 0.005 176.223 176.094 0.207 0.000 1.028 174 V CA 0.057 62.431 62.300 0.125 0.000 0.860 174 V CB 1.031 32.903 31.823 0.081 0.000 0.991 174 V HN 1.026 nan 8.190 nan 0.000 0.427 175 G N 3.986 112.952 108.800 0.276 0.000 2.529 175 G HA2 0.409 4.364 3.960 -0.007 0.000 0.238 175 G HA3 0.409 4.364 3.960 -0.007 0.000 0.238 175 G C -1.746 173.244 174.900 0.150 0.000 1.207 175 G CA -0.396 44.847 45.100 0.238 0.000 0.928 175 G HN 0.387 nan 8.290 nan 0.000 0.495 176 Q N -0.174 119.673 119.800 0.078 0.000 2.266 176 Q HA 0.621 4.957 4.340 -0.007 0.000 0.261 176 Q C 1.210 177.132 176.000 -0.129 0.000 0.985 176 Q CA -0.160 55.624 55.803 -0.032 0.000 0.873 176 Q CB 1.824 30.540 28.738 -0.037 0.000 1.306 176 Q HN 0.730 nan 8.270 nan 0.000 0.447 177 A N 2.414 125.082 122.820 -0.252 0.000 1.917 177 A HA -0.242 4.074 4.320 -0.007 0.000 0.219 177 A C 1.214 178.659 177.584 -0.231 0.000 1.182 177 A CA 2.156 53.987 52.037 -0.344 0.000 0.633 177 A CB -0.229 18.288 19.000 -0.805 0.000 0.819 177 A HN 0.691 nan 8.150 nan 0.000 0.448 178 D N -0.489 119.823 120.400 -0.145 0.000 2.219 178 D HA -0.093 4.542 4.640 -0.007 0.000 0.205 178 D C 1.891 178.125 176.300 -0.110 0.000 0.970 178 D CA 1.302 55.270 54.000 -0.052 0.000 0.851 178 D CB -0.358 40.451 40.800 0.014 0.000 0.943 178 D HN 0.689 nan 8.370 nan 0.000 0.488 179 E N 0.726 120.845 120.200 -0.134 0.000 2.077 179 E HA -0.109 4.237 4.350 -0.007 0.000 0.193 179 E C 2.126 178.575 176.600 -0.252 0.000 0.989 179 E CA 1.050 57.368 56.400 -0.136 0.000 0.800 179 E CB -0.032 29.648 29.700 -0.032 0.000 0.746 179 E HN 0.195 nan 8.360 nan 0.000 0.452 180 A N 1.207 123.691 122.820 -0.560 0.000 1.877 180 A HA -0.162 4.154 4.320 -0.007 0.000 0.216 180 A C 2.203 179.575 177.584 -0.353 0.000 1.186 180 A CA 1.103 52.635 52.037 -0.842 0.000 0.620 180 A CB -0.712 17.671 19.000 -1.028 0.000 0.822 180 A HN 0.143 nan 8.150 nan 0.000 0.443 181 L N -0.685 120.377 121.223 -0.267 0.000 2.131 181 L HA -0.196 4.140 4.340 -0.007 0.000 0.210 181 L C 2.959 179.761 176.870 -0.115 0.000 1.092 181 L CA 0.862 55.604 54.840 -0.163 0.000 0.759 181 L CB -0.471 41.561 42.059 -0.044 0.000 0.903 181 L HN 0.452 nan 8.230 nan 0.000 0.435 182 A N -1.228 121.504 122.820 -0.147 0.000 2.125 182 A HA -0.205 4.111 4.320 -0.007 0.000 0.219 182 A C 1.894 179.331 177.584 -0.246 0.000 1.156 182 A CA 1.134 53.059 52.037 -0.186 0.000 0.671 182 A CB -0.706 18.154 19.000 -0.233 0.000 0.794 182 A HN 0.459 nan 8.150 nan 0.000 0.459 183 H N -0.346 118.660 119.070 -0.106 0.000 2.555 183 H HA 0.015 4.569 4.556 -0.004 0.000 0.269 183 H C 0.589 175.885 175.328 -0.053 0.000 0.988 183 H CA 0.874 56.882 56.048 -0.068 0.000 1.178 183 H CB 0.092 29.822 29.762 -0.053 0.000 1.373 183 H HN 0.601 nan 8.280 nan 0.000 0.588 184 E N -0.415 119.795 120.200 0.016 0.000 3.229 184 E HA -0.304 4.042 4.350 -0.007 0.000 0.354 184 E C 1.467 178.094 176.600 0.045 0.000 1.487 184 E CA 1.121 57.535 56.400 0.023 0.000 1.617 184 E CB -1.277 28.434 29.700 0.018 0.000 1.768 184 E HN 0.417 nan 8.360 nan 0.000 0.497 185 A N 0.984 123.836 122.820 0.053 0.000 2.206 185 A HA -0.052 4.264 4.320 -0.007 0.000 0.211 185 A C 1.477 179.091 177.584 0.051 0.000 1.158 185 A CA 1.195 53.267 52.037 0.059 0.000 0.761 185 A CB -0.348 18.681 19.000 0.047 0.000 0.801 185 A HN 0.363 nan 8.150 nan 0.000 0.473 186 N N -0.342 118.393 118.700 0.059 0.000 2.515 186 N HA 0.014 4.750 4.740 -0.007 0.000 0.185 186 N C 0.137 175.662 175.510 0.024 0.000 1.109 186 N CA 0.147 53.228 53.050 0.052 0.000 0.903 186 N CB -0.229 38.312 38.487 0.090 0.000 0.969 186 N HN 0.441 nan 8.380 nan 0.000 0.450 187 L N 1.510 122.741 121.223 0.012 0.000 2.369 187 L HA 0.098 4.434 4.340 -0.007 0.000 0.279 187 L C 1.015 177.880 176.870 -0.009 0.000 1.108 187 L CA 0.064 54.878 54.840 -0.043 0.000 0.852 187 L CB 0.562 42.480 42.059 -0.234 0.000 1.169 187 L HN -0.065 nan 8.230 nan 0.000 0.452 188 L N 4.865 126.068 121.223 -0.034 0.000 2.185 188 L HA 0.299 4.635 4.340 -0.007 0.000 0.198 188 L C 0.155 176.969 176.870 -0.094 0.000 1.079 188 L CA 0.978 55.724 54.840 -0.157 0.000 0.780 188 L CB -0.130 41.704 42.059 -0.375 0.000 0.955 188 L HN 0.644 nan 8.230 nan 0.000 0.462 189 H N -0.726 118.424 119.070 0.133 0.000 2.690 189 H HA 0.802 5.354 4.556 -0.007 0.000 0.368 189 H C -1.118 174.411 175.328 0.336 0.000 1.150 189 H CA -0.648 55.521 56.048 0.201 0.000 1.174 189 H CB 1.703 31.482 29.762 0.027 0.000 1.684 189 H HN 0.212 nan 8.280 nan 0.000 0.538 190 A N 2.512 125.672 122.820 0.567 0.000 2.488 190 A HA 0.486 4.802 4.320 -0.007 0.000 0.295 190 A C -1.776 176.123 177.584 0.525 0.000 1.045 190 A CA -0.503 51.838 52.037 0.507 0.000 0.703 190 A CB 1.494 20.700 19.000 0.343 0.000 1.271 190 A HN 0.389 nan 8.150 nan 0.000 0.400 191 L N 2.400 123.862 121.223 0.399 0.000 2.356 191 L HA 0.798 5.134 4.340 -0.007 0.000 0.277 191 L C 0.492 177.463 176.870 0.170 0.000 0.996 191 L CA 0.140 55.125 54.840 0.241 0.000 0.822 191 L CB 1.665 43.835 42.059 0.185 0.000 1.256 191 L HN 0.919 nan 8.230 nan 0.000 0.413 192 G N 2.226 111.096 108.800 0.117 0.000 2.537 192 G HA2 0.635 4.591 3.960 -0.007 0.000 0.273 192 G HA3 0.635 4.591 3.960 -0.007 0.000 0.273 192 G C -0.367 174.625 174.900 0.153 0.000 1.189 192 G CA 0.065 45.242 45.100 0.129 0.000 0.881 192 G HN 1.004 nan 8.290 nan 0.000 0.535 193 G N -1.694 107.221 108.800 0.192 0.000 2.827 193 G HA2 0.518 4.474 3.960 -0.007 0.000 0.296 193 G HA3 0.518 4.474 3.960 -0.007 0.000 0.296 193 G C -2.221 172.840 174.900 0.268 0.000 1.362 193 G CA -0.588 44.677 45.100 0.274 0.000 0.809 193 G HN 0.753 nan 8.290 nan 0.000 0.522 194 Y N -0.038 120.278 120.300 0.028 0.000 2.278 194 Y HA 0.536 5.081 4.550 -0.007 0.000 0.328 194 Y C -0.068 175.764 175.900 -0.112 0.000 1.166 194 Y CA -0.467 57.480 58.100 -0.254 0.000 1.211 194 Y CB 1.207 39.166 38.460 -0.836 0.000 1.167 194 Y HN 1.788 nan 8.280 nan 0.000 0.434 195 G N 4.771 113.545 108.800 -0.044 0.000 3.220 195 G HA2 0.116 4.072 3.960 -0.007 0.000 0.636 195 G HA3 0.116 4.072 3.960 -0.007 0.000 0.636 195 G C -2.359 172.621 174.900 0.133 0.000 1.226 195 G CA -0.817 44.300 45.100 0.029 0.000 1.177 195 G HN 0.784 nan 8.290 nan 0.000 0.527 196 L N 3.530 124.849 121.223 0.159 0.000 2.278 196 L HA 0.669 5.005 4.340 -0.007 0.000 0.287 196 L C 1.131 178.106 176.870 0.176 0.000 1.072 196 L CA -0.485 54.427 54.840 0.121 0.000 0.819 196 L CB 0.696 42.796 42.059 0.069 0.000 1.176 196 L HN 0.537 nan 8.230 nan 0.000 0.435 197 L N 4.735 126.035 121.223 0.129 0.000 2.200 197 L HA 0.247 4.583 4.340 -0.007 0.000 0.200 197 L C -0.105 176.799 176.870 0.057 0.000 1.072 197 L CA 0.259 55.174 54.840 0.125 0.000 0.787 197 L CB 0.057 42.130 42.059 0.024 0.000 0.957 197 L HN 0.375 nan 8.230 nan 0.000 0.459 198 V N 0.113 120.035 119.914 0.014 0.000 2.686 198 V HA 0.348 4.464 4.120 -0.007 0.000 0.306 198 V C -0.692 175.372 176.094 -0.049 0.000 1.065 198 V CA -0.848 61.435 62.300 -0.027 0.000 0.894 198 V CB 2.156 33.950 31.823 -0.048 0.000 1.004 198 V HN 0.089 nan 8.190 nan 0.000 0.424 199 K N 2.840 123.188 120.400 -0.087 0.000 2.545 199 K HA 0.382 4.698 4.320 -0.007 0.000 0.252 199 K C -0.681 175.762 176.600 -0.263 0.000 0.948 199 K CA -0.483 55.732 56.287 -0.121 0.000 0.827 199 K CB 1.174 33.642 32.500 -0.053 0.000 1.128 199 K HN 0.733 nan 8.250 nan 0.000 0.429 200 D N 3.718 123.833 120.400 -0.476 0.000 2.692 200 D HA -0.206 4.430 4.640 -0.007 0.000 0.233 200 D C 0.687 176.396 176.300 -0.986 0.000 1.172 200 D CA 1.994 55.402 54.000 -0.986 0.000 0.636 200 D CB -1.046 39.535 40.800 -0.365 0.000 1.028 200 D HN 1.106 nan 8.370 nan 0.000 0.419 201 G N -2.259 106.023 108.800 -0.863 0.000 2.159 201 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.256 201 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.256 201 G C 0.295 175.123 174.900 -0.119 0.000 0.977 201 G CA 0.259 45.185 45.100 -0.291 0.000 0.652 201 G HN 0.618 nan 8.290 nan 0.000 0.531 202 V N 1.212 121.045 119.914 -0.135 0.000 2.448 202 V HA 0.541 4.657 4.120 -0.007 0.000 0.295 202 V C 0.955 177.022 176.094 -0.044 0.000 1.025 202 V CA -0.932 61.332 62.300 -0.060 0.000 0.859 202 V CB 1.878 33.677 31.823 -0.040 0.000 0.988 202 V HN 0.256 nan 8.190 nan 0.000 0.431 203 V N 5.617 125.513 119.914 -0.029 0.000 2.557 203 V HA 0.047 4.163 4.120 -0.007 0.000 0.301 203 V C 0.419 176.495 176.094 -0.030 0.000 1.026 203 V CA 0.091 62.379 62.300 -0.021 0.000 1.137 203 V CB 0.642 32.458 31.823 -0.013 0.000 0.917 203 V HN 0.811 nan 8.190 nan 0.000 0.484 204 Q N 3.795 123.584 119.800 -0.019 0.000 2.222 204 Q HA 0.383 4.719 4.340 -0.007 0.000 0.252 204 Q C -0.080 175.733 176.000 -0.312 0.000 0.926 204 Q CA -0.413 55.340 55.803 -0.085 0.000 0.899 204 Q CB 1.336 30.086 28.738 0.019 0.000 1.250 204 Q HN 0.722 nan 8.270 nan 0.000 0.441 205 N N 1.482 119.699 118.700 -0.805 0.000 2.697 205 N HA 0.225 4.960 4.740 -0.007 0.000 0.253 205 N C -1.955 172.721 175.510 -1.390 0.000 1.604 205 N CA -0.009 52.460 53.050 -0.969 0.000 0.772 205 N CB 0.026 38.204 38.487 -0.516 0.000 1.267 205 N HN 0.306 nan 8.380 nan 0.000 0.510 206 F N 1.292 120.684 119.950 -0.929 0.000 2.542 206 F HA 0.354 4.878 4.527 -0.004 0.000 0.323 206 F C -0.388 175.095 175.800 -0.527 0.000 1.411 206 F CA -0.528 57.149 58.000 -0.538 0.000 1.124 206 F CB 0.193 38.987 39.000 -0.343 0.000 1.331 206 F HN 0.208 nan 8.300 nan 0.000 0.560 207 Y N -0.507 119.773 120.300 -0.034 0.000 2.507 207 Y HA 0.105 4.651 4.550 -0.006 0.000 0.254 207 Y C 2.033 177.885 175.900 -0.081 0.000 1.171 207 Y CA -0.572 57.467 58.100 -0.101 0.000 1.238 207 Y CB -0.226 38.150 38.460 -0.141 0.000 1.148 207 Y HN 0.272 nan 8.280 nan 0.000 0.525 208 E N 0.094 120.325 120.200 0.051 0.000 2.409 208 E HA -0.090 4.256 4.350 -0.007 0.000 0.198 208 E C -0.051 176.573 176.600 0.041 0.000 1.024 208 E CA 0.747 57.172 56.400 0.041 0.000 0.861 208 E CB 0.115 29.834 29.700 0.031 0.000 0.788 208 E HN 0.338 nan 8.360 nan 0.000 0.521 212 D N 0.595 121.045 120.400 0.082 0.000 2.350 212 D HA 0.029 4.665 4.640 -0.007 0.000 0.216 212 D C 2.496 178.919 176.300 0.205 0.000 0.968 212 D CA 0.269 54.343 54.000 0.123 0.000 0.894 212 D CB 0.112 40.992 40.800 0.134 0.000 0.909 212 D HN 0.230 nan 8.370 nan 0.000 0.520 213 L N 0.316 121.605 121.223 0.110 0.000 2.353 213 L HA -0.173 4.163 4.340 -0.007 0.000 0.220 213 L C 2.071 178.998 176.870 0.095 0.000 1.133 213 L CA 0.910 55.791 54.840 0.069 0.000 0.798 213 L CB -0.271 41.768 42.059 -0.034 0.000 0.922 213 L HN 0.031 nan 8.230 nan 0.000 0.445 214 Q N -0.627 119.196 119.800 0.038 0.000 2.378 214 Q HA -0.016 4.320 4.340 -0.007 0.000 0.205 214 Q C 0.450 176.428 176.000 -0.037 0.000 0.954 214 Q CA 0.067 55.852 55.803 -0.031 0.000 0.901 214 Q CB 0.043 28.767 28.738 -0.023 0.000 0.981 214 Q HN 0.518 nan 8.270 nan 0.000 0.483 215 N N 1.588 120.286 118.700 -0.003 0.000 2.288 215 N HA -0.006 4.730 4.740 -0.007 0.000 0.237 215 N C -0.001 175.364 175.510 -0.242 0.000 1.311 215 N CA 0.372 53.343 53.050 -0.131 0.000 0.909 215 N CB 0.267 38.659 38.487 -0.159 0.000 1.167 215 N HN 0.110 nan 8.380 nan 0.000 0.476 216 T N -0.882 113.509 114.554 -0.272 0.000 2.928 216 T HA 0.143 4.489 4.350 -0.007 0.000 0.305 216 T C -0.218 174.193 174.700 -0.482 0.000 1.035 216 T CA 0.182 62.145 62.100 -0.228 0.000 1.145 216 T CB 0.166 68.968 68.868 -0.110 0.000 0.963 216 T HN 0.366 nan 8.240 nan 0.000 0.545 217 H N 1.459 120.531 119.070 0.005 0.000 3.037 217 H HA 0.379 4.931 4.556 -0.007 0.000 0.355 217 H C -2.854 172.486 175.328 0.020 0.000 1.263 217 H CA -1.779 54.277 56.048 0.014 0.000 1.129 217 H CB 1.673 31.441 29.762 0.010 0.000 1.861 217 H HN 0.416 nan 8.280 nan 0.000 0.546 218 P HA 0.087 nan 4.420 nan 0.000 0.267 218 P C -0.252 177.104 177.300 0.092 0.000 1.200 218 P CA 0.058 63.221 63.100 0.105 0.000 0.772 218 P CB 0.753 32.499 31.700 0.078 0.000 0.855 219 R N 1.055 121.598 120.500 0.070 0.000 2.771 219 R HA 0.636 4.972 4.340 -0.007 0.000 0.274 219 R C -0.792 175.539 176.300 0.052 0.000 0.987 219 R CA -0.551 55.581 56.100 0.054 0.000 0.908 219 R CB 1.434 31.769 30.300 0.058 0.000 1.213 219 R HN 0.302 nan 8.270 nan 0.000 0.468 220 T N 1.020 115.592 114.554 0.030 0.000 2.848 220 T HA 0.567 4.913 4.350 -0.007 0.000 0.285 220 T C -0.487 174.243 174.700 0.049 0.000 0.995 220 T CA -0.623 61.499 62.100 0.037 0.000 0.970 220 T CB 1.502 70.360 68.868 -0.016 0.000 0.976 220 T HN 0.694 nan 8.240 nan 0.000 0.441 221 S N 1.228 116.980 115.700 0.087 0.000 2.607 221 S HA 0.869 5.335 4.470 -0.007 0.000 0.273 221 S C -1.340 173.317 174.600 0.094 0.000 1.148 221 S CA -0.883 57.355 58.200 0.064 0.000 0.833 221 S CB 1.958 65.160 63.200 0.004 0.000 1.130 221 S HN 0.697 nan 8.310 nan 0.000 0.470 222 V N 0.210 120.159 119.914 0.059 0.000 2.888 222 V HA 0.920 5.036 4.120 -0.007 0.000 0.309 222 V C -0.126 176.004 176.094 0.061 0.000 1.114 222 V CA 0.550 62.889 62.300 0.065 0.000 0.940 222 V CB 1.662 33.478 31.823 -0.010 0.000 1.021 222 V HN 1.655 nan 8.190 nan 0.000 0.426 223 G N 4.566 113.434 108.800 0.114 0.000 2.684 223 G HA2 0.725 4.681 3.960 -0.007 0.000 0.290 223 G HA3 0.725 4.681 3.960 -0.007 0.000 0.290 223 G C -2.129 172.877 174.900 0.177 0.000 1.425 223 G CA -0.776 44.401 45.100 0.128 0.000 0.822 223 G HN 0.830 nan 8.290 nan 0.000 0.482 224 L N 0.889 122.214 121.223 0.171 0.000 2.370 224 L HA 0.526 4.862 4.340 -0.007 0.000 0.266 224 L C 0.997 178.015 176.870 0.247 0.000 1.002 224 L CA -0.998 53.932 54.840 0.150 0.000 0.818 224 L CB 2.317 44.406 42.059 0.049 0.000 1.325 224 L HN 0.782 nan 8.230 nan 0.000 0.418 225 S N 0.233 116.078 115.700 0.242 0.000 2.587 225 S HA -0.039 4.427 4.470 -0.007 0.000 0.260 225 S C 0.771 175.435 174.600 0.107 0.000 1.353 225 S CA -0.078 58.255 58.200 0.222 0.000 0.995 225 S CB 0.890 64.183 63.200 0.155 0.000 0.912 225 S HN 0.806 nan 8.310 nan 0.000 0.568 226 Q N 0.613 120.402 119.800 -0.019 0.000 2.124 226 Q HA -0.212 4.124 4.340 -0.007 0.000 0.202 226 Q C 1.231 177.125 176.000 -0.177 0.000 0.977 226 Q CA 2.014 57.626 55.803 -0.318 0.000 0.850 226 Q CB -0.373 27.931 28.738 -0.722 0.000 0.901 226 Q HN 0.963 nan 8.270 nan 0.000 0.429 227 D N -0.998 119.337 120.400 -0.109 0.000 2.349 227 D HA -0.101 4.535 4.640 -0.007 0.000 0.224 227 D C -0.036 176.217 176.300 -0.078 0.000 1.029 227 D CA 0.262 54.212 54.000 -0.083 0.000 0.879 227 D CB -0.173 40.587 40.800 -0.067 0.000 0.906 227 D HN 0.293 nan 8.370 nan 0.000 0.528 228 R N -1.018 119.440 120.500 -0.069 0.000 3.875 228 R HA -0.148 4.188 4.340 -0.007 0.000 0.321 228 R C 0.368 176.601 176.300 -0.111 0.000 1.196 228 R CA 0.972 57.008 56.100 -0.107 0.000 0.868 228 R CB -1.366 28.804 30.300 -0.217 0.000 1.333 228 R HN 0.166 nan 8.270 nan 0.000 0.522 229 K N -0.071 120.280 120.400 -0.083 0.000 2.367 229 K HA 0.177 4.492 4.320 -0.007 0.000 0.194 229 K C 0.714 177.255 176.600 -0.099 0.000 1.027 229 K CA 0.661 56.900 56.287 -0.081 0.000 1.075 229 K CB 0.880 33.341 32.500 -0.065 0.000 0.845 229 K HN 0.168 nan 8.250 nan 0.000 0.529 233 V N 4.321 124.398 119.914 0.273 0.000 2.444 233 V HA 0.515 4.631 4.120 -0.007 0.000 0.294 233 V C -0.899 175.356 176.094 0.269 0.000 1.022 233 V CA -0.802 61.633 62.300 0.224 0.000 0.850 233 V CB 1.331 33.205 31.823 0.085 0.000 0.992 233 V HN 0.515 nan 8.190 nan 0.000 0.426 234 F N 3.450 123.440 119.950 0.067 0.000 2.443 234 F HA 0.680 5.203 4.527 -0.006 0.000 0.335 234 F C 0.081 175.910 175.800 0.048 0.000 1.104 234 F CA -0.827 57.214 58.000 0.068 0.000 1.013 234 F CB 2.105 41.142 39.000 0.061 0.000 1.136 234 F HN 0.163 nan 8.300 nan 0.000 0.470 235 V N 4.664 124.686 119.914 0.181 0.000 2.409 235 V HA 0.402 4.518 4.120 -0.007 0.000 0.290 235 V C -0.821 175.355 176.094 0.136 0.000 1.017 235 V CA -0.762 61.616 62.300 0.129 0.000 0.841 235 V CB 1.701 33.556 31.823 0.054 0.000 1.003 235 V HN 0.460 nan 8.190 nan 0.000 0.426 236 V N 4.309 124.292 119.914 0.115 0.000 2.347 236 V HA 0.425 4.541 4.120 -0.007 0.000 0.280 236 V C -0.124 175.998 176.094 0.046 0.000 1.021 236 V CA -0.590 61.755 62.300 0.074 0.000 0.847 236 V CB 1.609 33.504 31.823 0.120 0.000 0.990 236 V HN 0.756 nan 8.190 nan 0.000 0.444 237 D N 2.874 123.279 120.400 0.007 0.000 2.329 237 D HA 0.703 5.339 4.640 -0.007 0.000 0.246 237 D C 0.386 176.719 176.300 0.054 0.000 1.111 237 D CA 0.491 54.518 54.000 0.045 0.000 0.941 237 D CB 2.033 42.882 40.800 0.081 0.000 1.169 237 D HN 0.770 nan 8.370 nan 0.000 0.441 238 G N -0.760 108.080 108.800 0.067 0.000 2.649 238 G HA2 0.465 4.421 3.960 -0.007 0.000 0.290 238 G HA3 0.465 4.421 3.960 -0.007 0.000 0.290 238 G C -0.715 174.223 174.900 0.062 0.000 1.426 238 G CA -0.818 44.322 45.100 0.067 0.000 0.794 238 G HN 0.495 nan 8.290 nan 0.000 0.483 239 R N -0.693 119.840 120.500 0.056 0.000 3.936 239 R HA -0.172 4.163 4.340 -0.007 0.000 0.366 239 R C 0.523 176.839 176.300 0.028 0.000 1.158 239 R CA 0.858 56.985 56.100 0.045 0.000 0.969 239 R CB -1.532 28.797 30.300 0.049 0.000 1.504 239 R HN 0.823 nan 8.270 nan 0.000 0.538 240 R N -0.589 119.929 120.500 0.029 0.000 3.422 240 R HA -0.187 4.148 4.340 -0.007 0.000 0.267 240 R C 0.099 176.323 176.300 -0.126 0.000 1.074 240 R CA 1.058 57.140 56.100 -0.029 0.000 0.718 240 R CB -0.803 29.511 30.300 0.024 0.000 1.157 240 R HN 0.212 nan 8.270 nan 0.000 0.440 241 K N 1.041 121.404 120.400 -0.062 0.000 2.458 241 K HA 0.020 4.336 4.320 -0.007 0.000 0.194 241 K C 0.531 177.077 176.600 -0.090 0.000 1.024 241 K CA 0.711 56.956 56.287 -0.070 0.000 1.108 241 K CB 0.119 32.610 32.500 -0.014 0.000 0.846 241 K HN 0.554 nan 8.250 nan 0.000 0.518 242 D N -2.447 117.877 120.400 -0.127 0.000 2.812 242 D HA 0.026 4.662 4.640 -0.007 0.000 0.318 242 D C 0.548 176.677 176.300 -0.285 0.000 1.234 242 D CA -0.560 53.360 54.000 -0.133 0.000 0.989 242 D CB 0.140 40.955 40.800 0.024 0.000 1.442 242 D HN -0.184 nan 8.370 nan 0.000 0.537 243 S N -1.238 114.302 115.700 -0.267 0.000 2.555 243 S HA -0.018 4.448 4.470 -0.007 0.000 0.230 243 S C 1.227 175.702 174.600 -0.210 0.000 0.978 243 S CA 0.108 58.135 58.200 -0.288 0.000 0.934 243 S CB -0.839 62.196 63.200 -0.276 0.000 0.766 243 S HN 0.397 nan 8.310 nan 0.000 0.533 244 F N 0.661 120.562 119.950 -0.082 0.000 2.558 244 F HA 0.336 4.859 4.527 -0.007 0.000 0.298 244 F C 0.313 176.212 175.800 0.165 0.000 1.119 244 F CA -0.721 57.264 58.000 -0.025 0.000 1.451 244 F CB -0.851 38.019 39.000 -0.218 0.000 1.091 244 F HN 0.067 nan 8.300 nan 0.000 0.563 245 F N -0.213 119.795 119.950 0.097 0.000 3.067 245 F HA -0.258 4.265 4.527 -0.007 0.000 0.279 245 F C 0.874 176.720 175.800 0.076 0.000 0.945 245 F CA -0.302 57.737 58.000 0.065 0.000 0.948 245 F CB -1.942 37.077 39.000 0.031 0.000 0.898 245 F HN -0.027 nan 8.300 nan 0.000 0.746 246 A N 0.549 123.485 122.820 0.193 0.000 2.451 246 A HA 0.423 4.739 4.320 -0.007 0.000 0.266 246 A C 0.985 178.629 177.584 0.100 0.000 1.119 246 A CA -0.120 51.993 52.037 0.127 0.000 0.786 246 A CB 0.465 19.529 19.000 0.106 0.000 1.061 246 A HN 0.494 nan 8.150 nan 0.000 0.503 247 L N 3.780 125.058 121.223 0.090 0.000 2.068 247 L HA 0.397 4.733 4.340 -0.007 0.000 0.204 247 L C 1.154 178.055 176.870 0.053 0.000 1.076 247 L CA 2.373 57.258 54.840 0.075 0.000 0.753 247 L CB -0.788 41.317 42.059 0.077 0.000 0.910 247 L HN 1.529 nan 8.230 nan 0.000 0.439 248 G N -1.299 107.536 108.800 0.057 0.000 2.541 248 G HA2 -0.005 3.951 3.960 -0.007 0.000 0.686 248 G HA3 -0.005 3.951 3.960 -0.007 0.000 0.686 248 G C -1.340 173.602 174.900 0.069 0.000 1.286 248 G CA -0.336 44.799 45.100 0.058 0.000 0.894 248 G HN 0.321 nan 8.290 nan 0.000 0.575 249 L N 0.478 121.744 121.223 0.071 0.000 2.354 249 L HA 0.715 5.051 4.340 -0.007 0.000 0.264 249 L C 1.317 178.185 176.870 -0.003 0.000 1.008 249 L CA -0.574 54.320 54.840 0.090 0.000 0.819 249 L CB 2.406 44.544 42.059 0.133 0.000 1.339 249 L HN 1.103 nan 8.230 nan 0.000 0.420 250 T N -1.536 112.967 114.554 -0.086 0.000 2.813 250 T HA 0.286 4.632 4.350 -0.007 0.000 0.297 250 T C 1.186 175.750 174.700 -0.227 0.000 1.036 250 T CA -0.520 61.444 62.100 -0.228 0.000 1.044 250 T CB 0.801 69.398 68.868 -0.452 0.000 0.993 250 T HN 0.477 nan 8.240 nan 0.000 0.535 251 L N 1.054 122.068 121.223 -0.347 0.000 2.109 251 L HA 0.085 4.420 4.340 -0.007 0.000 0.207 251 L C -0.494 176.216 176.870 -0.266 0.000 1.086 251 L CA 0.666 55.220 54.840 -0.478 0.000 0.760 251 L CB -1.482 39.884 42.059 -1.155 0.000 0.910 251 L HN 0.520 nan 8.230 nan 0.000 0.437 252 P HA -0.149 nan 4.420 nan 0.000 0.217 252 P C 1.190 178.558 177.300 0.112 0.000 1.150 252 P CA 1.494 64.618 63.100 0.039 0.000 0.832 252 P CB -0.060 31.651 31.700 0.018 0.000 0.787 253 H N -1.410 117.668 119.070 0.014 0.000 2.326 253 H HA -0.088 4.464 4.556 -0.007 0.000 0.301 253 H C 1.943 177.282 175.328 0.018 0.000 1.081 253 H CA 0.498 56.584 56.048 0.064 0.000 1.334 253 H CB -0.604 29.235 29.762 0.129 0.000 1.385 253 H HN 0.009 nan 8.280 nan 0.000 0.504 254 L N 1.390 122.668 121.223 0.092 0.000 2.012 254 L HA -0.152 4.184 4.340 -0.007 0.000 0.210 254 L C 2.497 179.286 176.870 -0.135 0.000 1.073 254 L CA 1.830 56.651 54.840 -0.033 0.000 0.748 254 L CB -0.830 41.184 42.059 -0.075 0.000 0.891 254 L HN 0.222 nan 8.230 nan 0.000 0.431 255 A N -1.384 121.388 122.820 -0.080 0.000 1.908 255 A HA -0.101 4.215 4.320 -0.007 0.000 0.218 255 A C 1.550 179.090 177.584 -0.073 0.000 1.181 255 A CA 1.713 53.705 52.037 -0.076 0.000 0.627 255 A CB -1.282 17.733 19.000 0.025 0.000 0.818 255 A HN 0.537 nan 8.150 nan 0.000 0.445 260 A N 1.378 124.159 122.820 -0.064 0.000 1.972 260 A HA -0.056 4.260 4.320 -0.007 0.000 0.219 260 A C 1.903 179.445 177.584 -0.069 0.000 1.169 260 A CA 1.943 53.950 52.037 -0.051 0.000 0.635 260 A CB -0.557 18.419 19.000 -0.040 0.000 0.810 260 A HN 0.439 nan 8.150 nan 0.000 0.446 261 V N -4.396 115.455 119.914 -0.104 0.000 3.541 261 V HA 0.542 4.658 4.120 -0.007 0.000 0.267 261 V C 1.240 177.074 176.094 -0.434 0.000 1.213 261 V CA 1.109 63.297 62.300 -0.187 0.000 1.149 261 V CB -0.348 31.409 31.823 -0.111 0.000 0.822 261 V HN 1.338 nan 8.190 nan 0.000 0.462 262 G N -1.123 107.451 108.800 -0.376 0.000 2.273 262 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.162 262 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.162 262 G C 0.071 174.885 174.900 -0.143 0.000 1.006 262 G CA -0.133 44.813 45.100 -0.255 0.000 0.704 262 G HN 0.547 nan 8.290 nan 0.000 0.487 263 C N 1.020 120.194 119.300 -0.210 0.000 2.629 263 C HA 0.440 4.896 4.460 -0.007 0.000 0.410 263 C C 1.505 176.569 174.990 0.123 0.000 1.339 263 C CA 0.354 59.391 59.018 0.031 0.000 1.810 263 C CB -0.509 27.227 27.740 -0.007 0.000 2.549 263 C HN 0.421 nan 8.230 nan 0.000 0.589 264 Y N 2.128 122.455 120.300 0.045 0.000 2.436 264 Y HA 0.211 4.757 4.550 -0.007 0.000 0.288 264 Y C 0.905 176.830 175.900 0.041 0.000 1.112 264 Y CA 1.124 59.246 58.100 0.037 0.000 1.220 264 Y CB 0.221 38.710 38.460 0.048 0.000 1.073 264 Y HN 0.656 nan 8.280 nan 0.000 0.552 265 N N 0.155 118.925 118.700 0.116 0.000 2.336 265 N HA 0.609 5.345 4.740 -0.007 0.000 0.290 265 N C -1.705 173.842 175.510 0.061 0.000 1.058 265 N CA -0.033 53.044 53.050 0.046 0.000 0.865 265 N CB 2.117 40.656 38.487 0.087 0.000 1.581 265 N HN 0.074 nan 8.380 nan 0.000 0.480 266 A N 1.561 124.401 122.820 0.034 0.000 2.574 266 A HA 0.789 5.105 4.320 -0.007 0.000 0.297 266 A C -1.092 176.511 177.584 0.032 0.000 1.062 266 A CA -0.697 51.357 52.037 0.028 0.000 0.686 266 A CB 1.236 20.228 19.000 -0.014 0.000 1.285 266 A HN 0.626 nan 8.150 nan 0.000 0.403 267 I N -1.201 119.391 120.570 0.037 0.000 2.969 267 I HA 0.700 4.866 4.170 -0.007 0.000 0.307 267 I C -0.795 175.351 176.117 0.049 0.000 1.149 267 I CA -0.974 60.359 61.300 0.056 0.000 1.008 267 I CB 2.358 40.406 38.000 0.079 0.000 1.232 267 I HN 0.524 nan 8.210 nan 0.000 0.435 268 N N 3.689 122.429 118.700 0.067 0.000 2.434 268 N HA 0.561 5.297 4.740 -0.007 0.000 0.272 268 N C -0.901 174.710 175.510 0.167 0.000 1.040 268 N CA -0.384 52.711 53.050 0.075 0.000 0.956 268 N CB 0.907 39.416 38.487 0.037 0.000 1.108 268 N HN 0.660 nan 8.380 nan 0.000 0.481 269 L N 0.466 121.763 121.223 0.124 0.000 2.751 269 L HA 0.439 4.775 4.340 -0.007 0.000 0.241 269 L C 0.439 177.307 176.870 -0.004 0.000 1.146 269 L CA -1.088 53.821 54.840 0.115 0.000 0.879 269 L CB 0.155 42.223 42.059 0.016 0.000 1.687 269 L HN 0.480 nan 8.230 nan 0.000 0.527 270 D N -0.370 119.812 120.400 -0.364 0.000 2.424 270 D HA 0.337 4.973 4.640 -0.007 0.000 0.244 270 D C 0.021 176.125 176.300 -0.327 0.000 1.134 270 D CA 0.409 53.922 54.000 -0.811 0.000 0.881 270 D CB 1.340 41.694 40.800 -0.744 0.000 1.191 270 D HN 0.558 nan 8.370 nan 0.000 0.445 271 G N 1.131 109.784 108.800 -0.244 0.000 3.211 271 G HA2 0.636 4.592 3.960 -0.007 0.000 0.167 271 G HA3 0.636 4.592 3.960 -0.007 0.000 0.167 271 G C 0.509 175.353 174.900 -0.093 0.000 1.212 271 G CA 0.208 45.249 45.100 -0.099 0.000 0.928 271 G HN 0.926 nan 8.290 nan 0.000 0.607 272 G N -0.710 108.065 108.800 -0.042 0.000 2.596 272 G HA2 0.080 4.036 3.960 -0.007 0.000 0.295 272 G HA3 0.080 4.036 3.960 -0.007 0.000 0.295 272 G C 1.439 176.336 174.900 -0.005 0.000 1.240 272 G CA 0.992 46.085 45.100 -0.013 0.000 0.985 272 G HN 1.836 nan 8.290 nan 0.000 0.555 273 G N -0.641 108.154 108.800 -0.008 0.000 2.559 273 G HA2 0.158 4.114 3.960 -0.007 0.000 0.216 273 G HA3 0.158 4.114 3.960 -0.007 0.000 0.216 273 G C 1.960 176.837 174.900 -0.038 0.000 1.126 273 G CA 1.865 46.958 45.100 -0.011 0.000 0.778 273 G HN 1.089 nan 8.290 nan 0.000 0.543 274 S N 0.155 115.816 115.700 -0.065 0.000 2.423 274 S HA -0.025 4.441 4.470 -0.007 0.000 0.231 274 S C 1.360 175.905 174.600 -0.092 0.000 1.014 274 S CA 0.406 58.550 58.200 -0.094 0.000 0.965 274 S CB -0.097 63.020 63.200 -0.138 0.000 0.785 274 S HN 0.324 nan 8.310 nan 0.000 0.495 275 T N 3.596 118.109 114.554 -0.069 0.000 2.793 275 T HA 0.244 4.589 4.350 -0.007 0.000 0.289 275 T C -0.125 174.538 174.700 -0.061 0.000 0.956 275 T CA 0.568 62.634 62.100 -0.058 0.000 1.177 275 T CB 0.161 69.016 68.868 -0.021 0.000 0.897 275 T HN 0.175 nan 8.240 nan 0.000 0.533 276 T N 4.088 118.589 114.554 -0.087 0.000 2.956 276 T HA 0.546 4.892 4.350 -0.007 0.000 0.312 276 T C -1.330 173.290 174.700 -0.133 0.000 1.151 276 T CA -0.731 61.306 62.100 -0.105 0.000 1.024 276 T CB 1.701 70.501 68.868 -0.114 0.000 1.140 276 T HN 0.354 nan 8.240 nan 0.000 0.473 277 L N 4.056 125.176 121.223 -0.171 0.000 2.381 277 L HA 0.844 5.180 4.340 -0.007 0.000 0.274 277 L C -1.318 175.439 176.870 -0.188 0.000 0.988 277 L CA -0.829 53.883 54.840 -0.212 0.000 0.824 277 L CB 1.051 42.886 42.059 -0.372 0.000 1.263 277 L HN 0.750 nan 8.230 nan 0.000 0.410 278 I N 3.529 124.019 120.570 -0.132 0.000 2.740 278 I HA 0.801 4.967 4.170 -0.007 0.000 0.303 278 I C -0.579 175.522 176.117 -0.026 0.000 1.044 278 I CA -0.645 60.612 61.300 -0.072 0.000 1.064 278 I CB 1.940 39.915 38.000 -0.043 0.000 1.249 278 I HN 0.628 nan 8.210 nan 0.000 0.433 279 I N 0.234 120.818 120.570 0.023 0.000 2.892 279 I HA 0.615 4.781 4.170 -0.007 0.000 0.306 279 I C -0.325 175.850 176.117 0.097 0.000 1.078 279 I CA -1.151 60.199 61.300 0.083 0.000 1.032 279 I CB 1.850 39.891 38.000 0.068 0.000 1.229 279 I HN 0.798 nan 8.210 nan 0.000 0.435 280 R N 3.181 123.724 120.500 0.070 0.000 2.442 280 R HA 0.240 4.576 4.340 -0.007 0.000 0.291 280 R C -0.738 175.424 176.300 -0.231 0.000 1.069 280 R CA -0.236 55.701 56.100 -0.272 0.000 1.022 280 R CB 0.705 30.675 30.300 -0.550 0.000 0.976 280 R HN 0.803 nan 8.270 nan 0.000 0.443 281 K N 3.921 124.109 120.400 -0.355 0.000 2.358 281 K HA 0.229 4.545 4.320 -0.007 0.000 0.260 281 K C -1.393 175.057 176.600 -0.251 0.000 0.956 281 K CA -0.694 55.469 56.287 -0.207 0.000 0.834 281 K CB 1.740 34.154 32.500 -0.143 0.000 1.102 281 K HN 0.334 nan 8.250 nan 0.000 0.431 282 V N 5.308 125.132 119.914 -0.150 0.000 2.353 282 V HA 0.145 4.261 4.120 -0.007 0.000 0.264 282 V C 0.046 176.097 176.094 -0.073 0.000 1.049 282 V CA -0.831 61.392 62.300 -0.127 0.000 0.896 282 V CB 0.588 32.374 31.823 -0.061 0.000 1.025 282 V HN 0.805 nan 8.190 nan 0.000 0.475 283 N N 2.977 121.629 118.700 -0.079 0.000 2.503 283 N HA 0.155 4.891 4.740 -0.007 0.000 0.267 283 N C -0.370 175.123 175.510 -0.028 0.000 1.214 283 N CA -0.610 52.412 53.050 -0.047 0.000 0.959 283 N CB 0.823 39.282 38.487 -0.046 0.000 1.142 283 N HN 0.555 nan 8.380 nan 0.000 0.455 284 D N 0.062 120.453 120.400 -0.016 0.000 2.533 284 D HA 0.165 4.801 4.640 -0.007 0.000 0.236 284 D C 1.404 177.697 176.300 -0.011 0.000 1.137 284 D CA 1.274 55.269 54.000 -0.009 0.000 0.867 284 D CB 0.219 41.016 40.800 -0.005 0.000 1.170 284 D HN 0.777 nan 8.370 nan 0.000 0.474 285 G N 1.232 110.028 108.800 -0.008 0.000 2.213 285 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.226 285 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.226 285 G C 1.066 175.961 174.900 -0.009 0.000 0.992 285 G CA 0.291 45.386 45.100 -0.007 0.000 0.632 285 G HN 1.379 nan 8.290 nan 0.000 0.511 286 G N -0.572 108.219 108.800 -0.015 0.000 2.217 286 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.246 286 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.246 286 G C 0.331 175.207 174.900 -0.039 0.000 0.990 286 G CA 1.061 46.150 45.100 -0.019 0.000 0.627 286 G HN 1.015 nan 8.290 nan 0.000 0.522 287 K N 2.207 122.584 120.400 -0.038 0.000 2.298 287 K HA 0.432 4.748 4.320 -0.007 0.000 0.280 287 K C -2.266 174.274 176.600 -0.100 0.000 1.032 287 K CA -1.257 55.004 56.287 -0.043 0.000 0.958 287 K CB 1.367 33.857 32.500 -0.017 0.000 0.978 287 K HN 0.177 nan 8.250 nan 0.000 0.472 288 P HA 0.073 nan 4.420 nan 0.000 0.284 288 P C -0.786 176.277 177.300 -0.396 0.000 1.253 288 P CA -0.402 62.464 63.100 -0.391 0.000 0.800 288 P CB 1.307 32.676 31.700 -0.552 0.000 0.961 289 T N -1.214 113.017 114.554 -0.539 0.000 2.940 289 T HA 0.664 5.010 4.350 -0.007 0.000 0.288 289 T C -0.598 173.515 174.700 -0.978 0.000 1.045 289 T CA -0.547 61.283 62.100 -0.449 0.000 1.018 289 T CB 0.902 69.718 68.868 -0.086 0.000 1.151 289 T HN 0.115 nan 8.240 nan 0.000 0.529 290 F N 1.831 121.632 119.950 -0.247 0.000 2.531 290 F HA 0.375 4.898 4.527 -0.006 0.000 0.333 290 F C -2.326 173.390 175.800 -0.139 0.000 1.292 290 F CA -2.384 55.445 58.000 -0.284 0.000 1.184 290 F CB 0.986 39.685 39.000 -0.502 0.000 1.426 290 F HN 0.320 nan 8.300 nan 0.000 0.559 291 P HA 0.090 nan 4.420 nan 0.000 0.268 291 P C 0.053 177.351 177.300 -0.002 0.000 1.205 291 P CA 0.169 63.277 63.100 0.012 0.000 0.771 291 P CB 1.556 33.252 31.700 -0.008 0.000 0.858 292 I N 3.356 123.921 120.570 -0.007 0.000 2.371 292 I HA 0.068 4.234 4.170 -0.007 0.000 0.290 292 I C 1.785 177.862 176.117 -0.066 0.000 1.028 292 I CA -0.266 61.006 61.300 -0.047 0.000 1.345 292 I CB 0.639 38.622 38.000 -0.029 0.000 1.407 292 I HN 0.257 nan 8.210 nan 0.000 0.501 293 L N 5.471 126.596 121.223 -0.163 0.000 2.354 293 L HA 0.045 4.381 4.340 -0.007 0.000 0.212 293 L C 1.223 177.994 176.870 -0.165 0.000 1.091 293 L CA 0.177 54.893 54.840 -0.207 0.000 0.828 293 L CB -0.424 41.371 42.059 -0.440 0.000 0.973 293 L HN 0.726 nan 8.230 nan 0.000 0.461 294 N N -0.223 118.344 118.700 -0.222 0.000 2.476 294 N HA 0.060 4.795 4.740 -0.007 0.000 0.287 294 N C -0.488 175.074 175.510 0.088 0.000 1.262 294 N CA -0.230 52.826 53.050 0.010 0.000 0.980 294 N CB 0.607 39.066 38.487 -0.047 0.000 1.163 294 N HN -0.264 nan 8.380 nan 0.000 0.592 295 T N 1.588 116.227 114.554 0.142 0.000 2.853 295 T HA 0.359 4.705 4.350 -0.007 0.000 0.317 295 T C -2.525 172.212 174.700 0.062 0.000 1.059 295 T CA -0.961 61.203 62.100 0.107 0.000 0.954 295 T CB 1.008 69.961 68.868 0.141 0.000 0.994 295 T HN 0.414 nan 8.240 nan 0.000 0.479 296 P HA 0.148 nan 4.420 nan 0.000 0.265 296 P C 0.349 177.662 177.300 0.021 0.000 1.193 296 P CA -0.102 63.007 63.100 0.014 0.000 0.765 296 P CB 0.526 32.227 31.700 0.001 0.000 0.823 297 A N 2.870 125.703 122.820 0.022 0.000 2.167 297 A HA -0.042 4.274 4.320 -0.007 0.000 0.214 297 A C 0.659 178.256 177.584 0.022 0.000 1.151 297 A CA 0.756 52.810 52.037 0.029 0.000 0.735 297 A CB -0.585 18.440 19.000 0.042 0.000 0.802 297 A HN 0.405 nan 8.150 nan 0.000 0.467 298 D N 2.078 122.486 120.400 0.014 0.000 2.688 298 D HA 0.227 4.863 4.640 -0.007 0.000 0.228 298 D C -0.554 175.752 176.300 0.009 0.000 1.116 298 D CA 0.222 54.229 54.000 0.011 0.000 1.023 298 D CB -0.282 40.521 40.800 0.005 0.000 1.100 298 D HN 0.196 nan 8.370 nan 0.000 0.487 299 D N 1.199 121.604 120.400 0.008 0.000 2.708 299 D HA -0.271 4.365 4.640 -0.007 0.000 0.236 299 D C 0.593 176.895 176.300 0.002 0.000 1.146 299 D CA 0.527 54.529 54.000 0.002 0.000 0.662 299 D CB -0.610 40.192 40.800 0.002 0.000 1.059 299 D HN 0.547 nan 8.370 nan 0.000 0.428 300 R N -4.065 116.439 120.500 0.007 0.000 3.840 300 R HA -0.211 4.125 4.340 -0.007 0.000 0.464 300 R C -0.035 176.271 176.300 0.010 0.000 0.986 300 R CA 1.117 57.223 56.100 0.011 0.000 1.305 300 R CB -1.720 28.585 30.300 0.008 0.000 1.950 300 R HN 0.236 nan 8.270 nan 0.000 0.526 301 V N 2.814 122.732 119.914 0.006 0.000 2.385 301 V HA 0.229 4.345 4.120 -0.007 0.000 0.269 301 V C -1.817 174.277 176.094 0.000 0.000 1.043 301 V CA -1.588 60.715 62.300 0.004 0.000 0.906 301 V CB 1.157 32.983 31.823 0.003 0.000 0.995 301 V HN -0.114 nan 8.190 nan 0.000 0.467 302 P HA 0.052 nan 4.420 nan 0.000 0.262 302 P C -0.171 177.120 177.300 -0.015 0.000 1.182 302 P CA 0.124 63.218 63.100 -0.010 0.000 0.761 302 P CB 0.397 32.094 31.700 -0.004 0.000 0.795 303 R N 3.298 123.781 120.500 -0.029 0.000 2.459 303 R HA 0.199 4.535 4.340 -0.007 0.000 0.281 303 R C -0.100 176.178 176.300 -0.038 0.000 1.050 303 R CA -0.582 55.498 56.100 -0.032 0.000 1.055 303 R CB 0.527 30.801 30.300 -0.042 0.000 1.045 303 R HN 0.366 nan 8.270 nan 0.000 0.495 304 K N 3.455 123.837 120.400 -0.029 0.000 2.349 304 K HA 0.136 4.452 4.320 -0.007 0.000 0.288 304 K C -0.264 176.303 176.600 -0.055 0.000 1.058 304 K CA -0.329 55.944 56.287 -0.022 0.000 0.953 304 K CB 1.018 33.508 32.500 -0.018 0.000 0.997 304 K HN 0.419 nan 8.250 nan 0.000 0.477 305 V N 0.024 119.911 119.914 -0.045 0.000 2.864 305 V HA 0.364 4.480 4.120 -0.007 0.000 0.314 305 V C 0.467 176.529 176.094 -0.054 0.000 1.073 305 V CA -0.695 61.535 62.300 -0.117 0.000 0.956 305 V CB 1.874 33.587 31.823 -0.184 0.000 1.023 305 V HN 0.716 nan 8.190 nan 0.000 0.435 306 T N 2.025 116.399 114.554 -0.300 0.000 3.040 306 T HA 0.188 4.534 4.350 -0.007 0.000 0.252 306 T C 0.499 175.148 174.700 -0.086 0.000 1.064 306 T CA 0.969 62.834 62.100 -0.393 0.000 1.110 306 T CB -0.364 67.801 68.868 -1.172 0.000 0.921 306 T HN 0.986 nan 8.240 nan 0.000 0.480 307 N N 1.121 119.808 118.700 -0.021 0.000 2.647 307 N HA 0.564 5.300 4.740 -0.007 0.000 0.266 307 N C -1.250 174.247 175.510 -0.021 0.000 1.373 307 N CA -0.643 52.469 53.050 0.104 0.000 0.807 307 N CB 1.629 40.042 38.487 -0.122 0.000 1.513 307 N HN 0.138 nan 8.380 nan 0.000 0.505 311 I N 4.469 125.104 120.570 0.109 0.000 2.325 311 I HA 0.485 4.651 4.170 -0.007 0.000 0.291 311 I C 0.195 176.420 176.117 0.180 0.000 1.019 311 I CA -0.069 61.325 61.300 0.156 0.000 1.302 311 I CB 0.960 39.044 38.000 0.140 0.000 1.401 311 I HN 0.455 nan 8.210 nan 0.000 0.485 312 I N 2.563 123.236 120.570 0.172 0.000 3.042 312 I HA 0.585 4.751 4.170 -0.007 0.000 0.310 312 I C -0.181 176.052 176.117 0.193 0.000 1.117 312 I CA -1.030 60.382 61.300 0.186 0.000 1.003 312 I CB 2.081 40.140 38.000 0.098 0.000 1.228 312 I HN 0.375 nan 8.210 nan 0.000 0.443 313 E N 2.228 122.564 120.200 0.228 0.000 2.383 313 E HA 0.206 4.552 4.350 -0.007 0.000 0.264 313 E C -0.883 175.777 176.600 0.099 0.000 1.050 313 E CA -0.533 55.967 56.400 0.166 0.000 0.896 313 E CB 0.866 30.690 29.700 0.205 0.000 0.982 313 E HN 0.403 nan 8.360 nan 0.000 0.424 314 K N 2.679 123.119 120.400 0.066 0.000 2.322 314 K HA 0.184 4.500 4.320 -0.007 0.000 0.283 314 K C -0.101 176.526 176.600 0.045 0.000 1.042 314 K CA 0.220 56.534 56.287 0.046 0.000 0.958 314 K CB 0.823 33.339 32.500 0.027 0.000 0.984 314 K HN 0.260 nan 8.250 nan 0.000 0.473 315 K N 0.000 120.424 120.400 0.040 0.000 2.780 315 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 315 K CA 0.000 56.309 56.287 0.037 0.000 0.838 315 K CB 0.000 32.526 32.500 0.042 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543