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 3edp_1_B DATA FIRST_RESID 5 DATA SEQUENCE KPLFEVIASK IKDSINRDEY KTGXXXPNET ALQEIYSSSR TTIRRAVDLL DATA SEQUENCE VEEGLVVRKN GVGLYVQPKL TAQNILEXTG VXXXXXXXXL KKDIKDFYIR DATA SEQUENCE KAGKFYAEIF GXKENELVYS IKFVQKSEHG ATLDRLILPL GLYPDLQAKD DATA SEQUENCE FQIINIIELV NSGKYKLFEL EQELQLILAG NEQIKNXHLN ENDPVFKLSS DATA SEQUENCE VFYAENDXPI AIQYHYEDAE STKYVVDFN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.507 176.600 -0.155 0.000 0.988 5 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 5 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 6 P HA -0.027 nan 4.420 nan 0.000 0.266 6 P C 0.722 177.833 177.300 -0.315 0.000 1.193 6 P CA -0.596 62.339 63.100 -0.276 0.000 0.770 6 P CB 0.502 31.910 31.700 -0.486 0.000 0.836 7 L N 3.066 124.198 121.223 -0.152 0.000 2.046 7 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 7 L C 2.026 178.834 176.870 -0.104 0.000 1.077 7 L CA 1.695 56.482 54.840 -0.088 0.000 0.747 7 L CB -1.392 40.672 42.059 0.008 0.000 0.896 7 L HN 0.526 nan 8.230 nan 0.000 0.432 8 F N -0.529 119.399 119.950 -0.037 0.000 2.161 8 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 8 F C 2.034 177.798 175.800 -0.060 0.000 1.089 8 F CA 1.537 59.507 58.000 -0.050 0.000 1.282 8 F CB -1.242 37.736 39.000 -0.036 0.000 1.010 8 F HN 0.192 nan 8.300 nan 0.000 0.485 9 E N 0.952 120.714 120.200 -0.732 0.000 2.106 9 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 9 E C 2.425 178.895 176.600 -0.217 0.000 0.984 9 E CA 1.271 57.410 56.400 -0.434 0.000 0.806 9 E CB -0.243 29.133 29.700 -0.540 0.000 0.750 9 E HN 0.387 nan 8.360 nan 0.000 0.458 10 V N 1.462 121.251 119.914 -0.210 0.000 2.295 10 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 10 V C 2.250 178.263 176.094 -0.135 0.000 1.049 10 V CA 1.578 63.798 62.300 -0.133 0.000 1.024 10 V CB -0.387 31.374 31.823 -0.103 0.000 0.648 10 V HN 0.256 nan 8.190 nan 0.000 0.447 11 I N 0.483 120.953 120.570 -0.166 0.000 2.226 11 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 11 I C 2.679 178.636 176.117 -0.265 0.000 1.100 11 I CA 1.409 62.519 61.300 -0.316 0.000 1.374 11 I CB -0.601 37.194 38.000 -0.341 0.000 1.057 11 I HN 0.283 nan 8.210 nan 0.000 0.413 12 A N 0.088 122.838 122.820 -0.117 0.000 1.908 12 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 12 A C 2.487 180.041 177.584 -0.050 0.000 1.181 12 A CA 2.333 54.340 52.037 -0.050 0.000 0.627 12 A CB -0.787 18.229 19.000 0.025 0.000 0.818 12 A HN 0.389 nan 8.150 nan 0.000 0.445 13 S N -0.330 115.333 115.700 -0.062 0.000 2.382 13 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 13 S C 2.019 176.600 174.600 -0.032 0.000 1.027 13 S CA 1.329 59.504 58.200 -0.042 0.000 0.991 13 S CB -0.178 62.994 63.200 -0.047 0.000 0.823 13 S HN 0.504 nan 8.310 nan 0.000 0.469 14 K N 1.048 121.414 120.400 -0.058 0.000 2.057 14 K HA 0.043 4.362 4.320 -0.001 0.000 0.207 14 K C 1.935 178.565 176.600 0.051 0.000 1.049 14 K CA 0.983 57.270 56.287 0.000 0.000 0.931 14 K CB -0.492 32.003 32.500 -0.008 0.000 0.714 14 K HN 0.411 nan 8.250 nan 0.000 0.440 15 I N 0.994 121.569 120.570 0.009 0.000 2.353 15 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 15 I C 2.288 178.457 176.117 0.087 0.000 1.119 15 I CA 0.975 62.354 61.300 0.131 0.000 1.417 15 I CB -0.121 37.955 38.000 0.127 0.000 1.078 15 I HN 0.099 nan 8.210 nan 0.000 0.421 16 K N 0.733 121.156 120.400 0.038 0.000 2.063 16 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 16 K C 1.637 178.236 176.600 -0.000 0.000 1.048 16 K CA 1.759 58.060 56.287 0.024 0.000 0.928 16 K CB -0.195 32.311 32.500 0.011 0.000 0.713 16 K HN 0.299 nan 8.250 nan 0.000 0.442 17 D N 0.142 120.536 120.400 -0.010 0.000 2.097 17 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 17 D C 1.955 178.205 176.300 -0.084 0.000 0.989 17 D CA 1.050 55.032 54.000 -0.031 0.000 0.827 17 D CB -0.362 40.428 40.800 -0.016 0.000 0.966 17 D HN -0.026 nan 8.370 nan 0.000 0.456 18 S N 0.225 115.840 115.700 -0.142 0.000 2.383 18 S HA -0.106 4.363 4.470 -0.001 0.000 0.229 18 S C 2.130 176.507 174.600 -0.370 0.000 1.030 18 S CA 0.589 58.554 58.200 -0.392 0.000 1.002 18 S CB -0.178 62.544 63.200 -0.795 0.000 0.829 18 S HN 0.281 nan 8.310 nan 0.000 0.467 19 I N 1.576 122.050 120.570 -0.160 0.000 2.353 19 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 19 I C 1.915 178.015 176.117 -0.027 0.000 1.119 19 I CA 0.712 61.993 61.300 -0.031 0.000 1.417 19 I CB -0.414 37.623 38.000 0.062 0.000 1.078 19 I HN 0.195 nan 8.210 nan 0.000 0.421 20 N N 1.400 120.080 118.700 -0.033 0.000 2.223 20 N HA -0.132 4.607 4.740 -0.001 0.000 0.185 20 N C 1.267 176.761 175.510 -0.027 0.000 1.016 20 N CA 1.129 54.167 53.050 -0.020 0.000 0.863 20 N CB -0.185 38.291 38.487 -0.018 0.000 0.983 20 N HN 0.345 nan 8.380 nan 0.000 0.429 21 R N 0.453 120.921 120.500 -0.054 0.000 2.515 21 R HA 0.105 4.444 4.340 -0.001 0.000 0.294 21 R C -0.468 175.804 176.300 -0.046 0.000 1.021 21 R CA -0.176 55.894 56.100 -0.049 0.000 1.081 21 R CB 0.325 30.588 30.300 -0.062 0.000 1.263 21 R HN -0.079 nan 8.270 nan 0.000 0.557 22 D N 0.911 121.292 120.400 -0.032 0.000 2.955 22 D HA -0.221 4.418 4.640 -0.001 0.000 0.226 22 D C 0.547 176.841 176.300 -0.009 0.000 1.178 22 D CA 1.334 55.334 54.000 -0.000 0.000 0.808 22 D CB -0.543 40.269 40.800 0.020 0.000 1.099 22 D HN 0.499 nan 8.370 nan 0.000 0.421 23 E N -1.172 118.970 120.200 -0.096 0.000 2.077 23 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 23 E C 0.259 176.885 176.600 0.044 0.000 0.989 23 E CA 0.830 57.157 56.400 -0.121 0.000 0.800 23 E CB 0.053 29.555 29.700 -0.329 0.000 0.746 23 E HN 0.395 nan 8.360 nan 0.000 0.452 24 Y N 0.857 121.177 120.300 0.034 0.000 2.328 24 Y HA 0.400 4.949 4.550 -0.001 0.000 0.337 24 Y C 0.064 175.990 175.900 0.044 0.000 1.008 24 Y CA -1.294 56.827 58.100 0.035 0.000 1.129 24 Y CB 0.847 39.328 38.460 0.035 0.000 1.185 24 Y HN -0.242 nan 8.280 nan 0.000 0.476 25 K N 1.220 121.747 120.400 0.212 0.000 2.235 25 K HA 0.306 4.625 4.320 -0.001 0.000 0.266 25 K C -0.158 176.540 176.600 0.164 0.000 0.980 25 K CA -0.507 55.873 56.287 0.155 0.000 0.849 25 K CB 1.058 33.636 32.500 0.130 0.000 1.098 25 K HN 0.660 nan 8.250 nan 0.000 0.445 26 T N 2.855 117.505 114.554 0.160 0.000 2.784 26 T HA 0.471 4.820 4.350 -0.001 0.000 0.291 26 T C 0.440 175.283 174.700 0.237 0.000 0.942 26 T CA 0.935 63.151 62.100 0.194 0.000 1.161 26 T CB -0.722 68.221 68.868 0.125 0.000 0.885 26 T HN 0.913 nan 8.240 nan 0.000 0.534 32 N N 0.617 119.227 118.700 -0.151 0.000 2.285 32 N HA 0.032 4.771 4.740 -0.001 0.000 0.262 32 N C 0.570 176.035 175.510 -0.074 0.000 1.299 32 N CA 0.158 53.138 53.050 -0.117 0.000 0.930 32 N CB 0.744 39.174 38.487 -0.094 0.000 1.157 32 N HN 0.486 nan 8.380 nan 0.000 0.532 33 E N -0.986 119.185 120.200 -0.050 0.000 2.152 33 E HA -0.084 4.266 4.350 -0.001 0.000 0.192 33 E C 1.356 177.954 176.600 -0.004 0.000 0.983 33 E CA 1.369 57.757 56.400 -0.019 0.000 0.818 33 E CB -0.181 29.509 29.700 -0.016 0.000 0.758 33 E HN 0.666 nan 8.360 nan 0.000 0.467 34 T N 0.976 115.521 114.554 -0.014 0.000 2.746 34 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 34 T C 2.036 176.734 174.700 -0.004 0.000 1.039 34 T CA 1.205 63.301 62.100 -0.007 0.000 1.142 34 T CB -0.178 68.682 68.868 -0.013 0.000 0.866 34 T HN 0.242 nan 8.240 nan 0.000 0.444 35 A N 1.220 124.028 122.820 -0.019 0.000 1.933 35 A HA 0.034 4.353 4.320 -0.001 0.000 0.218 35 A C 2.283 179.868 177.584 0.002 0.000 1.175 35 A CA 1.117 53.140 52.037 -0.023 0.000 0.628 35 A CB -0.832 18.138 19.000 -0.051 0.000 0.814 35 A HN 0.475 nan 8.150 nan 0.000 0.444 36 L N -0.774 120.469 121.223 0.034 0.000 2.083 36 L HA -0.267 4.072 4.340 -0.001 0.000 0.209 36 L C 2.858 179.834 176.870 0.176 0.000 1.083 36 L CA 1.499 56.427 54.840 0.146 0.000 0.752 36 L CB -0.613 41.541 42.059 0.159 0.000 0.899 36 L HN 0.500 nan 8.230 nan 0.000 0.433 37 Q N -0.245 119.612 119.800 0.096 0.000 2.096 37 Q HA -0.291 4.048 4.340 -0.001 0.000 0.204 37 Q C 2.114 178.155 176.000 0.067 0.000 0.982 37 Q CA 2.046 57.900 55.803 0.085 0.000 0.850 37 Q CB -0.117 28.649 28.738 0.046 0.000 0.901 37 Q HN 0.508 nan 8.270 nan 0.000 0.422 38 E N 0.744 120.962 120.200 0.031 0.000 2.072 38 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 38 E C 1.897 178.478 176.600 -0.032 0.000 0.982 38 E CA 0.590 56.992 56.400 0.002 0.000 0.803 38 E CB -0.011 29.682 29.700 -0.011 0.000 0.755 38 E HN 0.286 nan 8.360 nan 0.000 0.453 39 I N -0.035 120.492 120.570 -0.072 0.000 2.163 39 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 39 I C 1.277 177.182 176.117 -0.353 0.000 1.085 39 I CA 1.245 62.401 61.300 -0.240 0.000 1.347 39 I CB -0.097 37.697 38.000 -0.343 0.000 1.044 39 I HN 0.231 nan 8.210 nan 0.000 0.408 40 Y N 0.369 120.686 120.300 0.029 0.000 2.524 40 Y HA 0.180 4.729 4.550 -0.001 0.000 0.266 40 Y C 1.263 177.177 175.900 0.023 0.000 1.180 40 Y CA -0.383 57.734 58.100 0.030 0.000 1.244 40 Y CB -0.126 38.357 38.460 0.037 0.000 1.125 40 Y HN 0.001 nan 8.280 nan 0.000 0.524 41 S N 0.239 116.000 115.700 0.100 0.000 3.549 41 S HA -0.194 4.275 4.470 -0.001 0.000 0.366 41 S C 0.265 174.916 174.600 0.086 0.000 1.012 41 S CA 0.844 59.086 58.200 0.070 0.000 1.141 41 S CB -1.549 61.680 63.200 0.049 0.000 0.910 41 S HN 0.370 nan 8.310 nan 0.000 0.471 42 S N 0.472 116.236 115.700 0.106 0.000 2.715 42 S HA 0.766 5.235 4.470 -0.001 0.000 0.307 42 S C 0.333 174.973 174.600 0.066 0.000 1.119 42 S CA -0.320 57.933 58.200 0.089 0.000 0.937 42 S CB 1.783 65.046 63.200 0.106 0.000 1.150 42 S HN 0.692 nan 8.310 nan 0.000 0.521 43 S N 0.459 116.191 115.700 0.053 0.000 2.603 43 S HA 0.302 4.772 4.470 -0.001 0.000 0.268 43 S C 1.136 175.756 174.600 0.033 0.000 1.317 43 S CA -0.495 57.727 58.200 0.038 0.000 1.012 43 S CB 0.559 63.779 63.200 0.032 0.000 0.926 43 S HN 0.767 nan 8.310 nan 0.000 0.539 44 R N 0.617 121.130 120.500 0.021 0.000 2.096 44 R HA -0.138 4.202 4.340 -0.001 0.000 0.240 44 R C 1.962 178.264 176.300 0.003 0.000 1.139 44 R CA 2.288 58.395 56.100 0.012 0.000 0.952 44 R CB -1.287 29.016 30.300 0.005 0.000 0.854 44 R HN 0.858 nan 8.270 nan 0.000 0.436 45 T N -0.004 114.550 114.554 -0.000 0.000 2.708 45 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 45 T C 1.735 176.424 174.700 -0.017 0.000 1.037 45 T CA 1.934 64.023 62.100 -0.017 0.000 1.146 45 T CB -0.364 68.496 68.868 -0.013 0.000 0.865 45 T HN 0.409 nan 8.240 nan 0.000 0.435 46 T N 2.491 117.059 114.554 0.022 0.000 2.684 46 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 46 T C 1.931 176.661 174.700 0.049 0.000 1.036 46 T CA 0.870 63.007 62.100 0.063 0.000 1.148 46 T CB -0.297 68.619 68.868 0.081 0.000 0.863 46 T HN 0.184 nan 8.240 nan 0.000 0.436 47 I N 1.173 121.762 120.570 0.031 0.000 2.179 47 I HA -0.099 4.070 4.170 -0.001 0.000 0.242 47 I C 2.615 178.730 176.117 -0.003 0.000 1.088 47 I CA 1.277 62.590 61.300 0.022 0.000 1.357 47 I CB -1.123 36.897 38.000 0.034 0.000 1.051 47 I HN 0.218 nan 8.210 nan 0.000 0.409 48 R N 1.171 121.657 120.500 -0.023 0.000 2.091 48 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 48 R C 2.399 178.648 176.300 -0.085 0.000 1.136 48 R CA 1.543 57.615 56.100 -0.046 0.000 0.959 48 R CB -0.089 30.179 30.300 -0.052 0.000 0.856 48 R HN 0.356 nan 8.270 nan 0.000 0.437 49 R N -0.469 119.945 120.500 -0.144 0.000 2.115 49 R HA -0.016 4.324 4.340 -0.001 0.000 0.226 49 R C 2.305 178.511 176.300 -0.157 0.000 1.100 49 R CA 1.044 56.953 56.100 -0.318 0.000 0.980 49 R CB -0.222 29.660 30.300 -0.697 0.000 0.875 49 R HN 0.225 nan 8.270 nan 0.000 0.445 50 A N 0.832 123.671 122.820 0.032 0.000 1.873 50 A HA -0.100 4.219 4.320 -0.001 0.000 0.215 50 A C 2.329 179.943 177.584 0.051 0.000 1.186 50 A CA 1.278 53.390 52.037 0.125 0.000 0.616 50 A CB -0.481 18.557 19.000 0.065 0.000 0.823 50 A HN 0.097 nan 8.150 nan 0.000 0.442 51 V N 0.691 120.611 119.914 0.010 0.000 2.427 51 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 51 V C 2.103 178.197 176.094 -0.000 0.000 1.051 51 V CA 2.154 64.457 62.300 0.006 0.000 1.048 51 V CB -0.855 30.966 31.823 -0.003 0.000 0.666 51 V HN 0.484 nan 8.190 nan 0.000 0.456 52 D N 0.039 120.423 120.400 -0.027 0.000 2.133 52 D HA -0.170 4.469 4.640 -0.001 0.000 0.195 52 D C 2.074 178.370 176.300 -0.007 0.000 0.997 52 D CA 1.071 55.051 54.000 -0.034 0.000 0.840 52 D CB -0.283 40.468 40.800 -0.082 0.000 0.947 52 D HN 0.261 nan 8.370 nan 0.000 0.452 53 L N 0.546 121.780 121.223 0.019 0.000 2.093 53 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 53 L C 2.172 179.068 176.870 0.044 0.000 1.085 53 L CA 1.062 55.938 54.840 0.061 0.000 0.755 53 L CB -0.509 41.639 42.059 0.148 0.000 0.904 53 L HN 0.086 nan 8.230 nan 0.000 0.435 54 L N -1.343 119.904 121.223 0.040 0.000 2.093 54 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 54 L C 2.550 179.437 176.870 0.027 0.000 1.085 54 L CA 0.500 55.361 54.840 0.035 0.000 0.755 54 L CB -0.536 41.547 42.059 0.040 0.000 0.904 54 L HN 0.040 nan 8.230 nan 0.000 0.435 55 V N 0.067 119.995 119.914 0.022 0.000 2.295 55 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 55 V C 2.512 178.613 176.094 0.012 0.000 1.049 55 V CA 2.100 64.412 62.300 0.019 0.000 1.024 55 V CB -0.491 31.340 31.823 0.014 0.000 0.648 55 V HN 0.525 nan 8.190 nan 0.000 0.447 56 E N 0.107 120.313 120.200 0.010 0.000 2.160 56 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 56 E C 1.922 178.524 176.600 0.003 0.000 0.991 56 E CA 1.441 57.844 56.400 0.005 0.000 0.810 56 E CB -0.042 29.663 29.700 0.008 0.000 0.742 56 E HN 0.708 nan 8.360 nan 0.000 0.466 57 E N -0.983 119.222 120.200 0.009 0.000 2.502 57 E HA 0.049 4.398 4.350 -0.001 0.000 0.194 57 E C 0.769 177.367 176.600 -0.002 0.000 1.062 57 E CA 0.292 56.695 56.400 0.005 0.000 0.867 57 E CB 0.297 30.005 29.700 0.013 0.000 0.888 57 E HN 0.449 nan 8.360 nan 0.000 0.510 58 G N 1.257 110.056 108.800 -0.002 0.000 2.198 58 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 58 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 58 G C 0.645 175.550 174.900 0.007 0.000 1.025 58 G CA 0.325 45.421 45.100 -0.007 0.000 0.769 58 G HN 0.304 nan 8.290 nan 0.000 0.507 59 L N -1.214 120.021 121.223 0.020 0.000 2.298 59 L HA 0.405 4.745 4.340 -0.001 0.000 0.209 59 L C 1.489 178.387 176.870 0.046 0.000 1.084 59 L CA 1.176 56.035 54.840 0.031 0.000 0.816 59 L CB 0.276 42.357 42.059 0.037 0.000 0.967 59 L HN 0.563 nan 8.230 nan 0.000 0.460 60 V N -2.948 116.994 119.914 0.047 0.000 3.181 60 V HA 0.727 4.846 4.120 -0.001 0.000 0.308 60 V C -1.375 174.753 176.094 0.057 0.000 1.214 60 V CA -0.754 61.582 62.300 0.060 0.000 1.053 60 V CB 2.646 34.503 31.823 0.058 0.000 1.069 60 V HN -0.277 nan 8.190 nan 0.000 0.441 61 V N 1.820 121.781 119.914 0.079 0.000 2.888 61 V HA 0.678 4.797 4.120 -0.001 0.000 0.309 61 V C -0.409 175.746 176.094 0.103 0.000 1.114 61 V CA -0.731 61.614 62.300 0.075 0.000 0.940 61 V CB 2.262 34.120 31.823 0.059 0.000 1.021 61 V HN 1.118 nan 8.190 nan 0.000 0.426 62 R N 3.090 123.634 120.500 0.073 0.000 2.410 62 R HA 0.434 4.773 4.340 -0.001 0.000 0.288 62 R C -0.751 175.614 176.300 0.109 0.000 1.051 62 R CA -0.730 55.413 56.100 0.073 0.000 1.021 62 R CB 1.015 31.337 30.300 0.036 0.000 1.032 62 R HN 0.547 nan 8.270 nan 0.000 0.481 63 K N 3.121 123.608 120.400 0.145 0.000 2.244 63 K HA 0.091 4.410 4.320 -0.001 0.000 0.263 63 K C -0.890 175.755 176.600 0.075 0.000 1.103 63 K CA -0.459 55.917 56.287 0.148 0.000 0.966 63 K CB -0.045 32.634 32.500 0.298 0.000 1.429 63 K HN 0.346 nan 8.250 nan 0.000 0.434 64 N N 3.241 121.971 118.700 0.051 0.000 2.047 64 N HA -0.045 4.694 4.740 -0.001 0.000 0.292 64 N C 0.732 176.259 175.510 0.028 0.000 1.356 64 N CA 1.745 54.814 53.050 0.032 0.000 0.836 64 N CB -0.009 38.495 38.487 0.028 0.000 1.113 64 N HN 0.807 nan 8.380 nan 0.000 0.495 65 G N 0.054 108.865 108.800 0.018 0.000 2.221 65 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.265 65 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.265 65 G C 0.482 175.390 174.900 0.013 0.000 1.041 65 G CA 0.372 45.479 45.100 0.012 0.000 0.807 65 G HN 0.482 nan 8.290 nan 0.000 0.502 66 V N -1.967 117.954 119.914 0.013 0.000 3.359 66 V HA 0.741 4.860 4.120 -0.001 0.000 0.204 66 V C 1.479 177.553 176.094 -0.033 0.000 1.410 66 V CA 1.474 63.778 62.300 0.007 0.000 1.303 66 V CB 0.387 32.236 31.823 0.045 0.000 1.198 66 V HN 1.803 nan 8.190 nan 0.000 0.531 67 G N -0.172 108.601 108.800 -0.046 0.000 2.399 67 G HA2 0.398 4.357 3.960 -0.001 0.000 0.256 67 G HA3 0.398 4.357 3.960 -0.001 0.000 0.256 67 G C -2.299 172.517 174.900 -0.140 0.000 1.236 67 G CA -0.545 44.484 45.100 -0.118 0.000 0.914 67 G HN 0.151 nan 8.290 nan 0.000 0.482 68 L N 0.032 121.099 121.223 -0.260 0.000 2.386 68 L HA 0.682 5.021 4.340 -0.001 0.000 0.271 68 L C -1.369 175.283 176.870 -0.362 0.000 0.993 68 L CA -0.852 53.870 54.840 -0.197 0.000 0.819 68 L CB 2.270 44.249 42.059 -0.134 0.000 1.294 68 L HN 0.573 nan 8.230 nan 0.000 0.414 69 Y N 1.014 121.298 120.300 -0.027 0.000 2.446 69 Y HA 0.503 5.052 4.550 -0.001 0.000 0.345 69 Y C 0.028 175.928 175.900 -0.001 0.000 0.984 69 Y CA -0.901 57.190 58.100 -0.016 0.000 1.058 69 Y CB 2.159 40.598 38.460 -0.034 0.000 1.220 69 Y HN 0.123 nan 8.280 nan 0.000 0.455 70 V N 3.428 123.447 119.914 0.174 0.000 2.583 70 V HA 0.139 4.258 4.120 -0.001 0.000 0.287 70 V C 0.000 176.150 176.094 0.093 0.000 1.051 70 V CA -0.989 61.388 62.300 0.128 0.000 1.010 70 V CB 0.909 32.817 31.823 0.142 0.000 0.988 70 V HN 0.636 nan 8.190 nan 0.000 0.478 71 Q N 4.171 124.000 119.800 0.047 0.000 2.314 71 Q HA 0.277 4.616 4.340 -0.001 0.000 0.258 71 Q C -2.274 173.686 176.000 -0.067 0.000 0.954 71 Q CA -1.614 54.180 55.803 -0.015 0.000 0.890 71 Q CB 0.980 29.717 28.738 -0.003 0.000 1.210 71 Q HN 0.489 nan 8.270 nan 0.000 0.410 72 P HA 0.054 nan 4.420 nan 0.000 0.267 72 P C -0.402 176.812 177.300 -0.144 0.000 1.200 72 P CA 0.214 63.136 63.100 -0.295 0.000 0.772 72 P CB 0.652 31.751 31.700 -1.000 0.000 0.855 73 K N 2.482 122.863 120.400 -0.033 0.000 2.345 73 K HA 0.352 4.671 4.320 -0.001 0.000 0.255 73 K C -0.455 176.189 176.600 0.073 0.000 0.934 73 K CA -0.747 55.552 56.287 0.021 0.000 0.801 73 K CB 1.281 33.796 32.500 0.024 0.000 1.137 73 K HN 0.425 nan 8.250 nan 0.000 0.424 74 L N 4.459 125.735 121.223 0.089 0.000 2.480 74 L HA 0.070 4.409 4.340 -0.001 0.000 0.243 74 L C 0.928 177.840 176.870 0.070 0.000 1.315 74 L CA -0.318 54.586 54.840 0.106 0.000 1.231 74 L CB -0.455 41.675 42.059 0.118 0.000 1.444 74 L HN 0.644 nan 8.230 nan 0.000 0.409 75 T N -2.931 111.660 114.554 0.061 0.000 2.748 75 T HA 0.237 4.586 4.350 -0.001 0.000 0.304 75 T C 1.491 176.217 174.700 0.042 0.000 1.041 75 T CA -0.060 62.067 62.100 0.045 0.000 1.033 75 T CB 1.642 70.534 68.868 0.040 0.000 0.995 75 T HN 0.356 nan 8.240 nan 0.000 0.536 76 A N 0.382 123.221 122.820 0.032 0.000 1.978 76 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 76 A C 2.398 179.997 177.584 0.026 0.000 1.170 76 A CA 1.870 53.923 52.037 0.027 0.000 0.636 76 A CB -1.114 17.899 19.000 0.021 0.000 0.810 76 A HN 0.837 nan 8.150 nan 0.000 0.448 77 Q N 0.418 120.234 119.800 0.028 0.000 2.046 77 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 77 Q C 1.770 177.789 176.000 0.032 0.000 0.975 77 Q CA 2.044 57.863 55.803 0.027 0.000 0.836 77 Q CB -0.375 28.378 28.738 0.027 0.000 0.896 77 Q HN 0.641 nan 8.270 nan 0.000 0.428 78 N N -0.181 118.546 118.700 0.045 0.000 2.188 78 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 78 N C 1.721 177.257 175.510 0.043 0.000 1.018 78 N CA 1.138 54.223 53.050 0.059 0.000 0.858 78 N CB -0.182 38.360 38.487 0.092 0.000 0.989 78 N HN 0.329 nan 8.380 nan 0.000 0.426 79 I N 0.313 120.905 120.570 0.038 0.000 2.226 79 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 79 I C 2.088 178.207 176.117 0.003 0.000 1.100 79 I CA 0.613 61.925 61.300 0.020 0.000 1.374 79 I CB -0.118 37.898 38.000 0.027 0.000 1.057 79 I HN 0.082 nan 8.210 nan 0.000 0.413 80 L N 0.655 121.883 121.223 0.008 0.000 2.046 80 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 80 L C 1.627 178.493 176.870 -0.007 0.000 1.077 80 L CA 1.664 56.504 54.840 0.000 0.000 0.747 80 L CB -0.620 41.442 42.059 0.006 0.000 0.896 80 L HN 0.143 nan 8.230 nan 0.000 0.432 84 G N 1.244 110.021 108.800 -0.040 0.000 2.176 84 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.253 84 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.253 84 G C 0.391 175.282 174.900 -0.015 0.000 0.979 84 G CA 0.502 45.586 45.100 -0.026 0.000 0.641 84 G HN 1.853 nan 8.290 nan 0.000 0.530 95 K N 0.704 121.131 120.400 0.045 0.000 2.296 95 K HA 0.515 4.834 4.320 -0.001 0.000 0.243 95 K C -0.825 175.811 176.600 0.060 0.000 1.082 95 K CA -0.761 55.549 56.287 0.039 0.000 0.929 95 K CB 0.733 33.244 32.500 0.017 0.000 1.353 95 K HN -0.033 nan 8.250 nan 0.000 0.536 96 K N 1.814 122.233 120.400 0.031 0.000 2.234 96 K HA 0.174 4.494 4.320 -0.001 0.000 0.277 96 K C -0.847 175.783 176.600 0.050 0.000 1.038 96 K CA -0.404 55.912 56.287 0.049 0.000 0.888 96 K CB 0.795 33.217 32.500 -0.130 0.000 1.091 96 K HN 0.370 nan 8.250 nan 0.000 0.467 97 D N 3.753 124.234 120.400 0.135 0.000 2.349 97 D HA 0.225 4.864 4.640 -0.001 0.000 0.232 97 D C -0.552 175.846 176.300 0.164 0.000 1.071 97 D CA -0.557 53.512 54.000 0.115 0.000 0.832 97 D CB 0.722 41.587 40.800 0.109 0.000 1.086 97 D HN 0.348 nan 8.370 nan 0.000 0.504 98 I N 4.577 125.218 120.570 0.118 0.000 2.396 98 I HA 0.117 4.287 4.170 -0.001 0.000 0.289 98 I C 1.312 177.514 176.117 0.140 0.000 1.056 98 I CA -0.431 60.957 61.300 0.147 0.000 1.365 98 I CB 1.108 39.157 38.000 0.080 0.000 1.407 98 I HN 0.244 nan 8.210 nan 0.000 0.509 99 K N 3.188 123.684 120.400 0.160 0.000 2.308 99 K HA 0.243 4.563 4.320 -0.001 0.000 0.197 99 K C -0.213 176.472 176.600 0.142 0.000 1.049 99 K CA 0.572 56.934 56.287 0.124 0.000 0.991 99 K CB 0.237 32.796 32.500 0.098 0.000 0.836 99 K HN 0.540 nan 8.250 nan 0.000 0.500 100 D N -0.949 119.571 120.400 0.201 0.000 2.836 100 D HA 0.213 4.852 4.640 -0.001 0.000 0.215 100 D C -1.811 174.721 176.300 0.387 0.000 1.255 100 D CA -0.461 53.704 54.000 0.276 0.000 0.822 100 D CB 1.618 42.601 40.800 0.305 0.000 1.656 100 D HN -0.194 nan 8.370 nan 0.000 0.511 101 F N 4.588 124.663 119.950 0.209 0.000 2.787 101 F HA 0.458 4.984 4.527 -0.002 0.000 0.340 101 F C -1.995 173.931 175.800 0.210 0.000 1.232 101 F CA -0.661 57.405 58.000 0.110 0.000 1.051 101 F CB 0.534 39.526 39.000 -0.012 0.000 1.330 101 F HN 0.348 nan 8.300 nan 0.000 0.522 102 Y N 4.336 124.624 120.300 -0.020 0.000 2.656 102 Y HA 0.768 5.317 4.550 -0.002 0.000 0.334 102 Y C -1.699 174.144 175.900 -0.095 0.000 1.179 102 Y CA -1.787 56.218 58.100 -0.157 0.000 1.050 102 Y CB 1.126 39.552 38.460 -0.058 0.000 1.308 102 Y HN 0.309 nan 8.280 nan 0.000 0.456 103 I N 3.288 123.796 120.570 -0.104 0.000 2.385 103 I HA 0.642 4.811 4.170 -0.001 0.000 0.294 103 I C -0.495 175.578 176.117 -0.073 0.000 0.988 103 I CA -0.797 60.361 61.300 -0.238 0.000 1.265 103 I CB 1.610 39.425 38.000 -0.309 0.000 1.388 103 I HN 0.817 nan 8.210 nan 0.000 0.480 104 R N 3.688 124.105 120.500 -0.138 0.000 2.710 104 R HA 0.528 4.867 4.340 -0.001 0.000 0.270 104 R C -1.378 174.907 176.300 -0.025 0.000 1.021 104 R CA -1.209 54.895 56.100 0.007 0.000 0.889 104 R CB 1.278 31.642 30.300 0.106 0.000 1.243 104 R HN 0.312 nan 8.270 nan 0.000 0.464 105 K N 0.497 120.916 120.400 0.031 0.000 2.414 105 K HA 0.091 4.410 4.320 -0.001 0.000 0.272 105 K C 1.013 177.671 176.600 0.096 0.000 0.993 105 K CA 0.591 56.903 56.287 0.041 0.000 0.964 105 K CB 0.906 33.440 32.500 0.057 0.000 0.925 105 K HN 0.750 nan 8.250 nan 0.000 0.487 106 A N 2.941 125.826 122.820 0.107 0.000 1.933 106 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 106 A C 1.065 178.829 177.584 0.300 0.000 1.175 106 A CA 1.543 53.716 52.037 0.227 0.000 0.628 106 A CB -0.966 18.157 19.000 0.205 0.000 0.814 106 A HN 1.044 nan 8.150 nan 0.000 0.444 107 G N -1.369 107.544 108.800 0.188 0.000 2.796 107 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 107 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 107 G C 0.616 175.609 174.900 0.154 0.000 1.381 107 G CA 0.168 45.361 45.100 0.155 0.000 0.867 107 G HN 0.308 nan 8.290 nan 0.000 0.552 108 K N -0.505 119.966 120.400 0.119 0.000 2.062 108 K HA 0.036 4.355 4.320 -0.001 0.000 0.205 108 K C 2.398 179.061 176.600 0.106 0.000 1.051 108 K CA 2.225 58.572 56.287 0.101 0.000 0.941 108 K CB -0.470 32.077 32.500 0.079 0.000 0.719 108 K HN 0.514 nan 8.250 nan 0.000 0.440 109 F N 0.746 120.659 119.950 -0.061 0.000 2.069 109 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 109 F C 1.848 177.600 175.800 -0.081 0.000 1.113 109 F CA 1.707 59.622 58.000 -0.143 0.000 1.214 109 F CB -0.396 38.413 39.000 -0.318 0.000 0.978 109 F HN 0.031 nan 8.300 nan 0.000 0.474 110 Y N 0.099 120.527 120.300 0.213 0.000 2.373 110 Y HA 0.081 4.630 4.550 -0.001 0.000 0.293 110 Y C 2.464 178.471 175.900 0.178 0.000 1.129 110 Y CA 0.465 58.669 58.100 0.174 0.000 1.226 110 Y CB -1.455 37.238 38.460 0.387 0.000 1.000 110 Y HN 0.169 nan 8.280 nan 0.000 0.549 111 A N -0.086 122.895 122.820 0.269 0.000 1.902 111 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 111 A C 2.283 179.933 177.584 0.110 0.000 1.181 111 A CA 1.717 53.873 52.037 0.198 0.000 0.623 111 A CB -0.462 18.619 19.000 0.136 0.000 0.818 111 A HN 0.351 nan 8.150 nan 0.000 0.443 112 E N 0.150 120.358 120.200 0.013 0.000 2.072 112 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 112 E C 1.936 178.481 176.600 -0.091 0.000 0.985 112 E CA 1.164 57.535 56.400 -0.048 0.000 0.801 112 E CB -0.207 29.432 29.700 -0.101 0.000 0.750 112 E HN 0.677 nan 8.360 nan 0.000 0.452 113 I N -0.129 120.329 120.570 -0.187 0.000 2.202 113 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 113 I C 2.011 177.973 176.117 -0.258 0.000 1.091 113 I CA 1.012 62.139 61.300 -0.289 0.000 1.368 113 I CB -0.270 37.454 38.000 -0.460 0.000 1.058 113 I HN 0.019 nan 8.210 nan 0.000 0.410 114 F N 0.983 120.930 119.950 -0.006 0.000 2.615 114 F HA 0.235 4.762 4.527 -0.001 0.000 0.297 114 F C 1.657 177.457 175.800 -0.001 0.000 1.124 114 F CA 0.596 58.592 58.000 -0.008 0.000 1.451 114 F CB -0.876 38.135 39.000 0.018 0.000 1.103 114 F HN 0.150 nan 8.300 nan 0.000 0.569 118 E N 0.853 121.097 120.200 0.072 0.000 2.331 118 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 118 E C 0.665 177.309 176.600 0.073 0.000 1.008 118 E CA 1.696 58.149 56.400 0.088 0.000 0.843 118 E CB 0.004 29.754 29.700 0.083 0.000 0.761 118 E HN 0.489 nan 8.360 nan 0.000 0.507 119 N N 1.039 119.770 118.700 0.053 0.000 2.336 119 N HA -0.020 4.719 4.740 -0.001 0.000 0.189 119 N C -0.203 175.322 175.510 0.026 0.000 1.113 119 N CA 0.007 53.081 53.050 0.041 0.000 0.858 119 N CB 0.072 38.581 38.487 0.035 0.000 0.970 119 N HN 0.228 nan 8.380 nan 0.000 0.471 120 E N 0.574 120.786 120.200 0.021 0.000 2.374 120 E HA 0.281 4.630 4.350 -0.001 0.000 0.260 120 E C -0.271 176.297 176.600 -0.052 0.000 1.101 120 E CA -0.514 55.879 56.400 -0.011 0.000 0.907 120 E CB 1.466 31.160 29.700 -0.010 0.000 1.014 120 E HN 0.174 nan 8.360 nan 0.000 0.427 121 L N 1.798 122.946 121.223 -0.126 0.000 2.325 121 L HA 0.421 4.760 4.340 -0.001 0.000 0.279 121 L C -0.105 176.593 176.870 -0.287 0.000 1.054 121 L CA -0.863 53.847 54.840 -0.217 0.000 0.804 121 L CB 1.057 42.912 42.059 -0.339 0.000 1.200 121 L HN 0.305 nan 8.230 nan 0.000 0.436 122 V N -0.619 119.122 119.914 -0.288 0.000 2.914 122 V HA 0.504 4.623 4.120 -0.001 0.000 0.314 122 V C -0.945 174.931 176.094 -0.364 0.000 1.084 122 V CA -0.940 61.174 62.300 -0.311 0.000 0.963 122 V CB 1.634 33.319 31.823 -0.231 0.000 1.025 122 V HN 0.447 nan 8.190 nan 0.000 0.432 123 Y N 1.703 121.903 120.300 -0.167 0.000 2.319 123 Y HA 0.610 5.159 4.550 -0.002 0.000 0.328 123 Y C 0.978 176.767 175.900 -0.184 0.000 1.133 123 Y CA 0.432 58.437 58.100 -0.160 0.000 1.265 123 Y CB 1.534 39.979 38.460 -0.026 0.000 1.218 123 Y HN 0.870 nan 8.280 nan 0.000 0.508 124 S N 4.499 120.126 115.700 -0.122 0.000 2.552 124 S HA 0.716 5.185 4.470 -0.001 0.000 0.314 124 S C -1.034 173.573 174.600 0.011 0.000 1.099 124 S CA -0.542 57.557 58.200 -0.169 0.000 1.070 124 S CB 0.042 62.963 63.200 -0.464 0.000 0.998 124 S HN 0.568 nan 8.310 nan 0.000 0.474 125 I N 4.401 125.027 120.570 0.093 0.000 2.498 125 I HA 0.527 4.696 4.170 -0.001 0.000 0.290 125 I C -0.374 175.851 176.117 0.180 0.000 1.032 125 I CA -0.714 60.670 61.300 0.140 0.000 1.073 125 I CB 2.007 40.017 38.000 0.016 0.000 1.251 125 I HN 0.417 nan 8.210 nan 0.000 0.426 126 K N 7.549 128.077 120.400 0.213 0.000 2.426 126 K HA 0.559 4.878 4.320 -0.001 0.000 0.254 126 K C -1.797 174.936 176.600 0.221 0.000 0.936 126 K CA -0.415 55.969 56.287 0.162 0.000 0.801 126 K CB 2.002 34.591 32.500 0.147 0.000 1.139 126 K HN 0.517 nan 8.250 nan 0.000 0.424 127 F N 0.817 120.819 119.950 0.086 0.000 2.613 127 F HA 0.664 5.190 4.527 -0.001 0.000 0.310 127 F C -1.416 174.434 175.800 0.083 0.000 1.085 127 F CA -1.063 56.978 58.000 0.067 0.000 0.945 127 F CB 1.047 40.071 39.000 0.041 0.000 1.298 127 F HN 0.029 nan 8.300 nan 0.000 0.455 128 V N 1.570 121.638 119.914 0.257 0.000 2.919 128 V HA 0.621 4.740 4.120 -0.001 0.000 0.316 128 V C -1.085 175.164 176.094 0.260 0.000 1.077 128 V CA -0.642 61.753 62.300 0.158 0.000 0.977 128 V CB 1.899 33.778 31.823 0.092 0.000 1.039 128 V HN 0.923 nan 8.190 nan 0.000 0.441 129 Q N 1.845 121.765 119.800 0.199 0.000 2.284 129 Q HA 0.366 4.705 4.340 -0.001 0.000 0.269 129 Q C -1.355 174.727 176.000 0.137 0.000 1.026 129 Q CA -0.846 55.076 55.803 0.198 0.000 0.831 129 Q CB 1.918 30.814 28.738 0.265 0.000 1.322 129 Q HN 0.527 nan 8.270 nan 0.000 0.419 130 K N 2.151 122.618 120.400 0.111 0.000 2.349 130 K HA 0.235 4.554 4.320 -0.001 0.000 0.288 130 K C -0.189 176.463 176.600 0.087 0.000 1.058 130 K CA 0.189 56.528 56.287 0.086 0.000 0.953 130 K CB 1.109 33.650 32.500 0.068 0.000 0.997 130 K HN 0.788 nan 8.250 nan 0.000 0.477 131 S N 1.442 117.190 115.700 0.081 0.000 2.874 131 S HA 0.332 4.801 4.470 -0.001 0.000 0.318 131 S C 0.914 175.571 174.600 0.095 0.000 1.109 131 S CA -0.740 57.517 58.200 0.095 0.000 0.878 131 S CB 1.184 64.455 63.200 0.118 0.000 1.307 131 S HN 0.431 nan 8.310 nan 0.000 0.592 132 E N 1.816 122.094 120.200 0.130 0.000 2.026 132 E HA -0.189 4.160 4.350 -0.001 0.000 0.206 132 E C 0.826 177.539 176.600 0.188 0.000 1.028 132 E CA 2.225 58.717 56.400 0.153 0.000 0.845 132 E CB -0.882 28.928 29.700 0.183 0.000 0.772 132 E HN 0.955 nan 8.360 nan 0.000 0.462 133 H N -1.211 117.903 119.070 0.073 0.000 2.486 133 H HA 0.566 5.121 4.556 -0.001 0.000 0.239 133 H C 0.313 175.685 175.328 0.074 0.000 1.480 133 H CA 0.001 56.089 56.048 0.066 0.000 1.324 133 H CB 0.119 29.920 29.762 0.065 0.000 1.486 133 H HN 0.350 nan 8.280 nan 0.000 0.544 134 G N 0.630 109.403 108.800 -0.046 0.000 2.663 134 G HA2 0.114 4.073 3.960 -0.001 0.000 0.686 134 G HA3 0.114 4.073 3.960 -0.001 0.000 0.686 134 G C -0.250 174.626 174.900 -0.040 0.000 1.288 134 G CA -0.683 44.379 45.100 -0.063 0.000 0.836 134 G HN 1.072 nan 8.290 nan 0.000 0.584 135 A N 0.129 122.961 122.820 0.020 0.000 2.445 135 A HA 0.803 5.122 4.320 -0.001 0.000 0.242 135 A C 1.131 178.718 177.584 0.004 0.000 1.075 135 A CA 1.377 53.443 52.037 0.048 0.000 0.777 135 A CB 0.163 19.228 19.000 0.108 0.000 1.013 135 A HN 2.404 nan 8.150 nan 0.000 0.493 136 T N -0.429 114.146 114.554 0.035 0.000 2.940 136 T HA 0.635 4.984 4.350 -0.001 0.000 0.288 136 T C -0.621 174.080 174.700 0.000 0.000 1.033 136 T CA -0.692 61.411 62.100 0.005 0.000 1.033 136 T CB 1.240 70.158 68.868 0.084 0.000 1.079 136 T HN 1.028 nan 8.240 nan 0.000 0.496 137 L N 0.959 122.159 121.223 -0.038 0.000 2.385 137 L HA 0.771 5.110 4.340 -0.001 0.000 0.273 137 L C -1.726 175.132 176.870 -0.020 0.000 0.990 137 L CA -0.233 54.582 54.840 -0.042 0.000 0.821 137 L CB 1.894 43.923 42.059 -0.050 0.000 1.279 137 L HN 0.818 nan 8.230 nan 0.000 0.412 138 D N 3.106 123.329 120.400 -0.294 0.000 2.481 138 D HA 0.591 5.230 4.640 -0.001 0.000 0.244 138 D C -1.143 175.009 176.300 -0.247 0.000 1.057 138 D CA -0.402 53.389 54.000 -0.349 0.000 0.848 138 D CB 1.777 41.999 40.800 -0.964 0.000 1.388 138 D HN 0.473 nan 8.370 nan 0.000 0.475 139 R N 2.484 123.016 120.500 0.053 0.000 2.534 139 R HA 0.618 4.957 4.340 -0.001 0.000 0.301 139 R C -1.787 174.603 176.300 0.151 0.000 0.961 139 R CA -0.717 55.475 56.100 0.154 0.000 0.871 139 R CB 0.705 31.200 30.300 0.325 0.000 1.170 139 R HN 0.284 nan 8.270 nan 0.000 0.446 140 L N 5.209 126.509 121.223 0.129 0.000 2.365 140 L HA 0.521 4.860 4.340 -0.001 0.000 0.273 140 L C -0.731 176.166 176.870 0.044 0.000 1.000 140 L CA -0.609 54.282 54.840 0.085 0.000 0.819 140 L CB 1.985 44.099 42.059 0.091 0.000 1.284 140 L HN 0.516 nan 8.230 nan 0.000 0.418 141 I N 4.808 125.383 120.570 0.008 0.000 2.418 141 I HA 0.437 4.606 4.170 -0.001 0.000 0.287 141 I C -0.658 175.462 176.117 0.006 0.000 1.008 141 I CA -0.398 60.878 61.300 -0.041 0.000 1.104 141 I CB 1.582 39.465 38.000 -0.196 0.000 1.264 141 I HN 0.402 nan 8.210 nan 0.000 0.438 142 L N 7.617 128.813 121.223 -0.045 0.000 2.372 142 L HA 0.426 4.765 4.340 -0.001 0.000 0.273 142 L C -2.513 174.326 176.870 -0.053 0.000 0.989 142 L CA -1.769 53.008 54.840 -0.105 0.000 0.841 142 L CB 2.229 44.116 42.059 -0.286 0.000 1.225 142 L HN 0.202 nan 8.230 nan 0.000 0.414 143 P HA 0.043 nan 4.420 nan 0.000 0.267 143 P C 0.873 178.178 177.300 0.008 0.000 1.205 143 P CA 0.015 62.958 63.100 -0.261 0.000 0.765 143 P CB 1.052 32.473 31.700 -0.465 0.000 0.828 144 L N 3.314 124.445 121.223 -0.154 0.000 2.079 144 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 144 L C 2.223 179.104 176.870 0.018 0.000 1.081 144 L CA 2.047 56.800 54.840 -0.145 0.000 0.752 144 L CB -0.861 40.891 42.059 -0.511 0.000 0.896 144 L HN 0.553 nan 8.230 nan 0.000 0.433 145 G N -0.849 107.937 108.800 -0.024 0.000 2.509 145 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.218 145 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.218 145 G C 1.264 176.190 174.900 0.043 0.000 1.124 145 G CA 0.270 45.382 45.100 0.019 0.000 0.776 145 G HN 0.235 nan 8.290 nan 0.000 0.547 146 L N -1.299 119.964 121.223 0.067 0.000 2.513 146 L HA 0.377 4.716 4.340 -0.001 0.000 0.222 146 L C 0.260 176.970 176.870 -0.266 0.000 1.096 146 L CA 0.073 54.903 54.840 -0.017 0.000 0.857 146 L CB -0.170 41.909 42.059 0.033 0.000 1.026 146 L HN 0.275 nan 8.230 nan 0.000 0.469 147 Y N -1.306 119.040 120.300 0.077 0.000 2.516 147 Y HA 0.286 4.835 4.550 -0.002 0.000 0.341 147 Y C -1.491 174.487 175.900 0.130 0.000 0.912 147 Y CA -1.551 56.593 58.100 0.073 0.000 1.167 147 Y CB 0.166 38.675 38.460 0.083 0.000 1.195 147 Y HN 0.069 nan 8.280 nan 0.000 0.610 148 P HA -0.139 nan 4.420 nan 0.000 0.216 148 P C 0.817 178.214 177.300 0.162 0.000 1.150 148 P CA 1.674 64.862 63.100 0.148 0.000 0.837 148 P CB 0.451 32.189 31.700 0.063 0.000 0.786 149 D N -1.652 118.808 120.400 0.099 0.000 2.360 149 D HA 0.076 4.715 4.640 -0.001 0.000 0.210 149 D C 0.313 176.664 176.300 0.086 0.000 1.047 149 D CA 0.131 54.178 54.000 0.080 0.000 0.854 149 D CB 0.042 40.855 40.800 0.023 0.000 0.936 149 D HN 0.105 nan 8.370 nan 0.000 0.514 150 L N 1.934 123.210 121.223 0.088 0.000 2.410 150 L HA 0.066 4.405 4.340 -0.001 0.000 0.273 150 L C 0.888 177.901 176.870 0.238 0.000 1.152 150 L CA 0.551 55.408 54.840 0.029 0.000 0.855 150 L CB 0.496 42.344 42.059 -0.351 0.000 1.129 150 L HN -0.188 nan 8.230 nan 0.000 0.463 151 Q N 1.578 121.499 119.800 0.202 0.000 2.185 151 Q HA 0.486 4.825 4.340 -0.001 0.000 0.225 151 Q C 1.150 177.379 176.000 0.381 0.000 0.983 151 Q CA -0.209 55.749 55.803 0.259 0.000 0.950 151 Q CB 0.854 29.690 28.738 0.162 0.000 1.176 151 Q HN 0.742 nan 8.270 nan 0.000 0.510 152 A N 1.218 124.226 122.820 0.314 0.000 1.917 152 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 152 A C 1.801 179.584 177.584 0.331 0.000 1.182 152 A CA 2.225 54.490 52.037 0.380 0.000 0.633 152 A CB -0.661 18.498 19.000 0.266 0.000 0.819 152 A HN 0.779 nan 8.150 nan 0.000 0.448 153 K N -1.003 119.517 120.400 0.200 0.000 2.362 153 K HA -0.104 4.215 4.320 -0.001 0.000 0.200 153 K C 0.413 177.059 176.600 0.077 0.000 1.046 153 K CA 1.410 57.765 56.287 0.113 0.000 0.952 153 K CB -0.194 32.350 32.500 0.073 0.000 0.753 153 K HN 0.291 nan 8.250 nan 0.000 0.466 154 D N 0.784 121.241 120.400 0.096 0.000 2.323 154 D HA -0.015 4.624 4.640 -0.001 0.000 0.209 154 D C 0.072 176.263 176.300 -0.181 0.000 0.973 154 D CA 0.538 54.503 54.000 -0.059 0.000 0.874 154 D CB -0.040 40.685 40.800 -0.125 0.000 0.930 154 D HN 0.227 nan 8.370 nan 0.000 0.521 155 F N 2.144 121.993 119.950 -0.168 0.000 2.705 155 F HA 0.110 4.636 4.527 -0.002 0.000 0.355 155 F C 0.835 176.462 175.800 -0.289 0.000 1.172 155 F CA -0.215 57.608 58.000 -0.296 0.000 1.332 155 F CB -0.557 38.128 39.000 -0.525 0.000 1.621 155 F HN -0.359 nan 8.300 nan 0.000 0.605 156 Q N 1.651 121.378 119.800 -0.122 0.000 2.311 156 Q HA 0.109 4.448 4.340 -0.001 0.000 0.272 156 Q C 1.265 177.154 176.000 -0.185 0.000 1.012 156 Q CA 0.090 55.811 55.803 -0.137 0.000 0.891 156 Q CB 0.977 29.647 28.738 -0.113 0.000 1.201 156 Q HN 0.686 nan 8.270 nan 0.000 0.391 157 I N -0.805 119.622 120.570 -0.238 0.000 3.914 157 I HA 0.058 4.227 4.170 -0.001 0.000 0.333 157 I C 0.537 176.473 176.117 -0.301 0.000 1.449 157 I CA -0.319 60.781 61.300 -0.334 0.000 1.135 157 I CB 0.231 37.873 38.000 -0.598 0.000 1.073 157 I HN 0.523 nan 8.210 nan 0.000 0.401 158 I N 1.817 122.270 120.570 -0.195 0.000 2.226 158 I HA -0.097 4.072 4.170 -0.001 0.000 0.245 158 I C 0.845 176.900 176.117 -0.103 0.000 1.100 158 I CA 1.227 62.445 61.300 -0.136 0.000 1.374 158 I CB -1.165 36.778 38.000 -0.095 0.000 1.057 158 I HN 0.453 nan 8.210 nan 0.000 0.413 159 N N 1.176 119.816 118.700 -0.100 0.000 2.540 159 N HA 0.157 4.896 4.740 -0.001 0.000 0.275 159 N C 0.636 176.094 175.510 -0.086 0.000 1.053 159 N CA -0.257 52.750 53.050 -0.070 0.000 0.876 159 N CB 1.242 39.696 38.487 -0.055 0.000 1.284 159 N HN -0.187 nan 8.380 nan 0.000 0.518 160 I N 3.128 123.659 120.570 -0.065 0.000 2.286 160 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 160 I C 1.935 177.954 176.117 -0.164 0.000 1.115 160 I CA 0.599 61.842 61.300 -0.096 0.000 1.392 160 I CB -0.518 37.475 38.000 -0.012 0.000 1.065 160 I HN 0.557 nan 8.210 nan 0.000 0.418 161 I N 0.901 121.418 120.570 -0.088 0.000 2.179 161 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 161 I C 2.591 178.657 176.117 -0.085 0.000 1.088 161 I CA 1.421 62.677 61.300 -0.074 0.000 1.357 161 I CB -1.271 36.737 38.000 0.014 0.000 1.051 161 I HN 0.336 nan 8.210 nan 0.000 0.409 162 E N 1.093 121.251 120.200 -0.070 0.000 2.085 162 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 162 E C 2.266 178.812 176.600 -0.090 0.000 0.994 162 E CA 1.325 57.685 56.400 -0.066 0.000 0.801 162 E CB -0.184 29.479 29.700 -0.062 0.000 0.743 162 E HN 0.277 nan 8.360 nan 0.000 0.453 163 L N 0.347 121.492 121.223 -0.131 0.000 1.994 163 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 163 L C 2.300 179.097 176.870 -0.122 0.000 1.071 163 L CA 1.605 56.344 54.840 -0.168 0.000 0.745 163 L CB -0.692 41.239 42.059 -0.212 0.000 0.892 163 L HN 0.127 nan 8.230 nan 0.000 0.431 164 V N 0.310 120.114 119.914 -0.183 0.000 2.469 164 V HA -0.291 3.828 4.120 -0.001 0.000 0.251 164 V C 2.341 178.484 176.094 0.080 0.000 1.064 164 V CA 2.021 64.246 62.300 -0.125 0.000 1.066 164 V CB -1.039 30.462 31.823 -0.535 0.000 0.667 164 V HN 0.640 nan 8.190 nan 0.000 0.461 165 N N 0.226 118.929 118.700 0.005 0.000 2.461 165 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 165 N C 1.706 177.220 175.510 0.005 0.000 1.134 165 N CA 0.917 53.980 53.050 0.023 0.000 0.878 165 N CB 0.179 38.672 38.487 0.010 0.000 0.972 165 N HN 0.610 nan 8.380 nan 0.000 0.456 166 S N -1.369 114.346 115.700 0.025 0.000 2.575 166 S HA 0.191 4.660 4.470 -0.001 0.000 0.215 166 S C 1.039 175.605 174.600 -0.057 0.000 0.966 166 S CA -0.340 57.844 58.200 -0.026 0.000 0.911 166 S CB 0.447 63.606 63.200 -0.069 0.000 0.780 166 S HN 0.223 nan 8.310 nan 0.000 0.514 167 G N 1.527 110.237 108.800 -0.149 0.000 2.630 167 G HA2 0.298 4.257 3.960 -0.001 0.000 0.223 167 G HA3 0.298 4.257 3.960 -0.001 0.000 0.223 167 G C 0.520 175.208 174.900 -0.354 0.000 1.434 167 G CA -0.528 44.309 45.100 -0.437 0.000 1.057 167 G HN 0.274 nan 8.290 nan 0.000 0.570 168 K N -1.608 118.530 120.400 -0.436 0.000 2.148 168 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 168 K C -0.291 175.979 176.600 -0.549 0.000 1.050 168 K CA 0.774 56.789 56.287 -0.453 0.000 0.942 168 K CB -0.131 32.063 32.500 -0.510 0.000 0.724 168 K HN 0.393 nan 8.250 nan 0.000 0.446 169 Y N 0.652 120.836 120.300 -0.193 0.000 2.509 169 Y HA 0.289 4.838 4.550 -0.001 0.000 0.341 169 Y C -0.196 175.664 175.900 -0.067 0.000 1.038 169 Y CA -1.293 56.746 58.100 -0.101 0.000 1.089 169 Y CB 1.175 39.594 38.460 -0.069 0.000 1.241 169 Y HN -0.288 nan 8.280 nan 0.000 0.468 170 K N 1.929 122.425 120.400 0.159 0.000 2.218 170 K HA 0.232 4.551 4.320 -0.001 0.000 0.276 170 K C -0.693 176.017 176.600 0.183 0.000 1.022 170 K CA -0.767 55.596 56.287 0.127 0.000 0.946 170 K CB 1.014 33.580 32.500 0.111 0.000 1.000 170 K HN 0.596 nan 8.250 nan 0.000 0.468 171 L N 2.869 124.194 121.223 0.169 0.000 2.455 171 L HA 0.058 4.397 4.340 -0.001 0.000 0.272 171 L C 0.455 177.495 176.870 0.282 0.000 1.174 171 L CA 0.570 55.544 54.840 0.224 0.000 0.869 171 L CB -0.005 42.163 42.059 0.182 0.000 1.130 171 L HN 0.668 nan 8.230 nan 0.000 0.474 172 F N 3.120 123.155 119.950 0.142 0.000 2.577 172 F HA 0.427 4.953 4.527 -0.001 0.000 0.276 172 F C 0.512 176.374 175.800 0.102 0.000 1.032 172 F CA 0.259 58.321 58.000 0.105 0.000 1.297 172 F CB 0.371 39.424 39.000 0.088 0.000 1.061 172 F HN 0.629 nan 8.300 nan 0.000 0.680 173 E N 0.404 120.622 120.200 0.030 0.000 2.412 173 E HA 0.471 4.821 4.350 -0.001 0.000 0.279 173 E C -2.271 174.379 176.600 0.083 0.000 0.984 173 E CA -0.959 55.368 56.400 -0.121 0.000 0.788 173 E CB 2.227 31.773 29.700 -0.257 0.000 1.277 173 E HN 0.063 nan 8.360 nan 0.000 0.455 174 L N 2.538 123.743 121.223 -0.030 0.000 2.381 174 L HA 0.494 4.833 4.340 -0.001 0.000 0.274 174 L C -1.347 175.467 176.870 -0.094 0.000 0.988 174 L CA -0.193 54.588 54.840 -0.099 0.000 0.824 174 L CB 1.670 43.625 42.059 -0.174 0.000 1.263 174 L HN 0.587 nan 8.230 nan 0.000 0.410 175 E N 4.507 124.674 120.200 -0.055 0.000 2.176 175 E HA 0.485 4.835 4.350 -0.001 0.000 0.267 175 E C -1.523 175.022 176.600 -0.092 0.000 0.893 175 E CA -0.535 55.845 56.400 -0.033 0.000 0.761 175 E CB 1.288 31.049 29.700 0.101 0.000 1.133 175 E HN 0.752 nan 8.360 nan 0.000 0.409 176 Q N 2.755 122.504 119.800 -0.085 0.000 2.394 176 Q HA 0.337 4.676 4.340 -0.001 0.000 0.273 176 Q C -1.181 174.798 176.000 -0.035 0.000 1.089 176 Q CA -0.830 54.923 55.803 -0.084 0.000 0.812 176 Q CB 2.747 31.424 28.738 -0.101 0.000 1.353 176 Q HN 0.591 nan 8.270 nan 0.000 0.438 177 E N 2.498 122.691 120.200 -0.011 0.000 2.288 177 E HA 0.544 4.893 4.350 -0.001 0.000 0.268 177 E C -1.661 174.959 176.600 0.032 0.000 0.885 177 E CA -0.615 55.796 56.400 0.019 0.000 0.767 177 E CB 1.591 31.319 29.700 0.046 0.000 1.220 177 E HN 0.481 nan 8.360 nan 0.000 0.427 178 L N 3.594 124.841 121.223 0.039 0.000 2.362 178 L HA 0.467 4.806 4.340 -0.001 0.000 0.275 178 L C -1.169 175.759 176.870 0.096 0.000 0.998 178 L CA -0.418 54.458 54.840 0.061 0.000 0.820 178 L CB 1.712 43.788 42.059 0.029 0.000 1.270 178 L HN 0.742 nan 8.230 nan 0.000 0.415 179 Q N 4.057 123.941 119.800 0.141 0.000 2.456 179 Q HA 0.531 4.871 4.340 -0.001 0.000 0.283 179 Q C -1.415 174.716 176.000 0.219 0.000 1.084 179 Q CA -0.817 55.078 55.803 0.152 0.000 0.801 179 Q CB 3.439 32.249 28.738 0.120 0.000 1.434 179 Q HN 0.534 nan 8.270 nan 0.000 0.419 180 L N 3.254 124.589 121.223 0.186 0.000 2.282 180 L HA 0.608 4.947 4.340 -0.001 0.000 0.288 180 L C -0.549 176.473 176.870 0.254 0.000 1.033 180 L CA -0.564 54.380 54.840 0.173 0.000 0.807 180 L CB 0.774 42.887 42.059 0.091 0.000 1.209 180 L HN 0.603 nan 8.230 nan 0.000 0.423 181 I N 0.959 121.654 120.570 0.209 0.000 3.145 181 I HA 0.498 4.667 4.170 -0.001 0.000 0.313 181 I C -1.049 174.961 176.117 -0.178 0.000 1.122 181 I CA -1.138 60.215 61.300 0.088 0.000 0.987 181 I CB 2.047 40.077 38.000 0.049 0.000 1.236 181 I HN 0.315 nan 8.210 nan 0.000 0.453 182 L N 3.125 124.041 121.223 -0.512 0.000 2.349 182 L HA 0.513 4.852 4.340 -0.001 0.000 0.275 182 L C 0.800 177.497 176.870 -0.288 0.000 1.115 182 L CA -0.385 54.088 54.840 -0.612 0.000 0.820 182 L CB 1.233 42.881 42.059 -0.685 0.000 1.135 182 L HN 0.820 nan 8.230 nan 0.000 0.445 183 A N 2.872 125.558 122.820 -0.223 0.000 2.566 183 A HA 0.408 4.727 4.320 -0.001 0.000 0.245 183 A C 0.675 178.153 177.584 -0.176 0.000 1.056 183 A CA 0.448 52.385 52.037 -0.167 0.000 0.757 183 A CB -0.331 18.591 19.000 -0.130 0.000 0.979 183 A HN 0.825 nan 8.150 nan 0.000 0.508 184 G N 1.185 109.872 108.800 -0.190 0.000 2.568 184 G HA2 0.299 4.259 3.960 -0.001 0.000 0.293 184 G HA3 0.299 4.259 3.960 -0.001 0.000 0.293 184 G C 0.678 175.476 174.900 -0.170 0.000 1.347 184 G CA -0.205 44.789 45.100 -0.178 0.000 1.039 184 G HN 0.802 nan 8.290 nan 0.000 0.523 185 N N -0.625 117.986 118.700 -0.148 0.000 2.166 185 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 185 N C 1.990 177.409 175.510 -0.152 0.000 1.019 185 N CA 0.765 53.737 53.050 -0.130 0.000 0.856 185 N CB 0.118 38.542 38.487 -0.104 0.000 0.993 185 N HN 0.448 nan 8.380 nan 0.000 0.426 186 E N 1.037 121.126 120.200 -0.185 0.000 2.070 186 E HA -0.228 4.122 4.350 -0.001 0.000 0.197 186 E C 1.937 178.388 176.600 -0.249 0.000 1.004 186 E CA 1.501 57.772 56.400 -0.215 0.000 0.805 186 E CB -0.077 29.454 29.700 -0.282 0.000 0.744 186 E HN 0.406 nan 8.360 nan 0.000 0.451 187 Q N 0.333 119.960 119.800 -0.289 0.000 2.049 187 Q HA -0.068 4.271 4.340 -0.001 0.000 0.198 187 Q C 2.429 178.310 176.000 -0.199 0.000 0.971 187 Q CA 1.247 56.890 55.803 -0.265 0.000 0.833 187 Q CB -0.542 28.037 28.738 -0.264 0.000 0.896 187 Q HN 0.503 nan 8.270 nan 0.000 0.434 188 I N -0.986 119.483 120.570 -0.168 0.000 2.163 188 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 188 I C 2.315 178.330 176.117 -0.170 0.000 1.085 188 I CA 1.813 63.032 61.300 -0.134 0.000 1.347 188 I CB -0.462 37.476 38.000 -0.104 0.000 1.044 188 I HN 0.080 nan 8.210 nan 0.000 0.408 189 K N 1.410 121.705 120.400 -0.176 0.000 1.985 189 K HA -0.115 4.204 4.320 -0.001 0.000 0.210 189 K C 0.789 177.200 176.600 -0.314 0.000 1.047 189 K CA 1.439 57.611 56.287 -0.191 0.000 0.932 189 K CB -0.117 32.302 32.500 -0.136 0.000 0.716 189 K HN 0.477 nan 8.250 nan 0.000 0.439 193 L N 0.384 121.607 121.223 -0.000 0.000 2.286 193 L HA 0.541 4.880 4.340 -0.001 0.000 0.265 193 L C 0.073 176.928 176.870 -0.024 0.000 1.012 193 L CA -1.222 53.611 54.840 -0.012 0.000 0.818 193 L CB 1.383 43.416 42.059 -0.043 0.000 1.337 193 L HN 0.323 nan 8.230 nan 0.000 0.438 194 N N 0.258 118.944 118.700 -0.024 0.000 2.472 194 N HA 0.164 4.903 4.740 -0.001 0.000 0.289 194 N C -0.722 174.756 175.510 -0.052 0.000 1.156 194 N CA -0.709 52.324 53.050 -0.030 0.000 0.940 194 N CB 1.304 39.782 38.487 -0.015 0.000 1.200 194 N HN 0.461 nan 8.380 nan 0.000 0.511 195 E N 0.535 120.701 120.200 -0.056 0.000 2.765 195 E HA -0.158 4.191 4.350 -0.001 0.000 0.256 195 E C -0.205 176.344 176.600 -0.084 0.000 0.935 195 E CA 0.962 57.317 56.400 -0.075 0.000 0.954 195 E CB -0.578 29.085 29.700 -0.062 0.000 0.908 195 E HN 0.705 nan 8.360 nan 0.000 0.500 196 N N 1.467 120.090 118.700 -0.130 0.000 2.984 196 N HA -0.184 4.555 4.740 -0.001 0.000 0.227 196 N C -1.077 174.344 175.510 -0.148 0.000 0.903 196 N CA 0.658 53.600 53.050 -0.179 0.000 0.995 196 N CB -0.765 37.647 38.487 -0.125 0.000 1.065 196 N HN 0.526 nan 8.380 nan 0.000 0.585 197 D N 1.801 122.151 120.400 -0.084 0.000 2.449 197 D HA 0.113 4.752 4.640 -0.001 0.000 0.236 197 D C -2.174 174.106 176.300 -0.034 0.000 1.149 197 D CA -0.418 53.565 54.000 -0.028 0.000 0.878 197 D CB 0.254 41.042 40.800 -0.018 0.000 1.198 197 D HN 0.125 nan 8.370 nan 0.000 0.446 198 P HA 0.175 nan 4.420 nan 0.000 0.276 198 P C -0.748 176.544 177.300 -0.014 0.000 1.230 198 P CA -0.343 62.828 63.100 0.118 0.000 0.776 198 P CB 0.849 32.656 31.700 0.178 0.000 0.888 199 V N 4.090 123.982 119.914 -0.037 0.000 2.686 199 V HA 0.332 4.451 4.120 -0.001 0.000 0.306 199 V C -0.428 175.648 176.094 -0.029 0.000 1.065 199 V CA -0.544 61.737 62.300 -0.032 0.000 0.894 199 V CB 1.441 33.292 31.823 0.047 0.000 1.004 199 V HN 0.302 nan 8.190 nan 0.000 0.424 200 F N 3.263 123.300 119.950 0.145 0.000 2.456 200 F HA 0.402 4.928 4.527 -0.002 0.000 0.358 200 F C 0.597 176.432 175.800 0.058 0.000 1.095 200 F CA -0.104 57.961 58.000 0.108 0.000 1.216 200 F CB 0.630 39.695 39.000 0.108 0.000 1.125 200 F HN 0.324 nan 8.300 nan 0.000 0.549 201 K N 4.721 125.251 120.400 0.216 0.000 2.425 201 K HA 0.460 4.780 4.320 -0.001 0.000 0.259 201 K C -1.654 174.957 176.600 0.018 0.000 0.978 201 K CA -0.882 55.391 56.287 -0.023 0.000 0.883 201 K CB 0.933 33.416 32.500 -0.028 0.000 1.110 201 K HN 0.584 nan 8.250 nan 0.000 0.436 202 L N 3.787 125.003 121.223 -0.012 0.000 2.264 202 L HA 0.347 4.686 4.340 -0.001 0.000 0.287 202 L C -1.104 175.787 176.870 0.035 0.000 1.039 202 L CA 0.210 55.077 54.840 0.045 0.000 0.829 202 L CB 1.304 43.427 42.059 0.107 0.000 1.211 202 L HN 0.475 nan 8.230 nan 0.000 0.427 203 S N 2.783 118.516 115.700 0.054 0.000 2.480 203 S HA 0.650 5.119 4.470 -0.001 0.000 0.286 203 S C -0.280 174.274 174.600 -0.076 0.000 1.180 203 S CA -0.584 57.652 58.200 0.061 0.000 1.075 203 S CB 1.173 64.499 63.200 0.210 0.000 0.996 203 S HN 0.682 nan 8.310 nan 0.000 0.487 204 S N 2.067 117.652 115.700 -0.191 0.000 2.502 204 S HA 0.541 5.010 4.470 -0.001 0.000 0.304 204 S C -0.670 173.713 174.600 -0.361 0.000 1.097 204 S CA -0.690 57.318 58.200 -0.321 0.000 1.045 204 S CB 1.387 64.320 63.200 -0.444 0.000 1.019 204 S HN 0.472 nan 8.310 nan 0.000 0.481 205 V N 4.162 123.867 119.914 -0.348 0.000 2.378 205 V HA 0.468 4.588 4.120 -0.001 0.000 0.288 205 V C -0.996 174.902 176.094 -0.328 0.000 1.016 205 V CA -0.606 61.514 62.300 -0.300 0.000 0.840 205 V CB 0.512 32.187 31.823 -0.246 0.000 0.994 205 V HN 0.788 nan 8.190 nan 0.000 0.431 206 F N 4.424 124.301 119.950 -0.122 0.000 2.404 206 F HA 0.591 5.117 4.527 -0.001 0.000 0.345 206 F C -0.105 175.642 175.800 -0.089 0.000 1.110 206 F CA -0.315 57.684 58.000 -0.002 0.000 1.130 206 F CB 0.853 39.883 39.000 0.049 0.000 1.129 206 F HN 0.354 nan 8.300 nan 0.000 0.500 207 Y N 1.305 121.741 120.300 0.227 0.000 2.446 207 Y HA 0.653 5.202 4.550 -0.002 0.000 0.345 207 Y C 0.318 176.357 175.900 0.232 0.000 0.984 207 Y CA -1.217 56.997 58.100 0.189 0.000 1.058 207 Y CB 1.604 40.153 38.460 0.149 0.000 1.220 207 Y HN 0.719 nan 8.280 nan 0.000 0.455 208 A N 1.940 124.942 122.820 0.305 0.000 2.246 208 A HA 0.352 4.671 4.320 -0.001 0.000 0.291 208 A C -0.057 177.636 177.584 0.182 0.000 1.103 208 A CA -0.700 51.469 52.037 0.219 0.000 0.844 208 A CB 0.269 19.280 19.000 0.018 0.000 1.136 208 A HN 0.829 nan 8.150 nan 0.000 0.500 209 E N -0.282 119.887 120.200 -0.051 0.000 2.438 209 E HA 0.014 4.364 4.350 -0.001 0.000 0.261 209 E C -0.078 176.415 176.600 -0.180 0.000 1.103 209 E CA 0.777 56.941 56.400 -0.394 0.000 0.959 209 E CB 0.107 29.465 29.700 -0.571 0.000 0.958 209 E HN 0.697 nan 8.360 nan 0.000 0.447 210 N N 2.101 120.693 118.700 -0.181 0.000 2.780 210 N HA -0.212 4.527 4.740 -0.001 0.000 0.248 210 N C -1.081 174.422 175.510 -0.011 0.000 1.102 210 N CA 1.398 54.395 53.050 -0.088 0.000 0.697 210 N CB -1.037 37.394 38.487 -0.094 0.000 1.028 210 N HN 0.767 nan 8.380 nan 0.000 0.554 214 I N -1.707 118.978 120.570 0.191 0.000 4.323 214 I HA 0.801 4.970 4.170 -0.001 0.000 0.328 214 I C 0.386 176.785 176.117 0.471 0.000 1.310 214 I CA -0.144 61.342 61.300 0.310 0.000 1.186 214 I CB 0.711 38.845 38.000 0.222 0.000 1.130 214 I HN 0.351 nan 8.210 nan 0.000 0.411 215 A N 1.400 124.495 122.820 0.459 0.000 2.604 215 A HA 0.814 5.133 4.320 -0.001 0.000 0.295 215 A C -1.343 176.451 177.584 0.350 0.000 1.067 215 A CA -0.433 51.849 52.037 0.408 0.000 0.683 215 A CB 1.454 20.540 19.000 0.143 0.000 1.281 215 A HN 0.213 nan 8.150 nan 0.000 0.407 216 I N 0.827 121.542 120.570 0.242 0.000 2.569 216 I HA 0.567 4.736 4.170 -0.001 0.000 0.296 216 I C -0.198 175.893 176.117 -0.043 0.000 1.028 216 I CA -0.445 60.850 61.300 -0.009 0.000 1.082 216 I CB 2.207 40.098 38.000 -0.182 0.000 1.264 216 I HN 0.787 nan 8.210 nan 0.000 0.429 217 Q N 4.667 124.376 119.800 -0.152 0.000 2.331 217 Q HA 0.469 4.808 4.340 -0.001 0.000 0.272 217 Q C -2.124 173.664 176.000 -0.354 0.000 1.062 217 Q CA -0.695 55.038 55.803 -0.116 0.000 0.806 217 Q CB 2.357 31.210 28.738 0.192 0.000 1.312 217 Q HN 0.525 nan 8.270 nan 0.000 0.431 218 Y N 1.638 121.991 120.300 0.088 0.000 2.341 218 Y HA 0.397 4.946 4.550 -0.002 0.000 0.338 218 Y C -0.630 175.220 175.900 -0.085 0.000 0.965 218 Y CA -0.729 57.346 58.100 -0.042 0.000 1.108 218 Y CB 1.557 40.013 38.460 -0.008 0.000 1.180 218 Y HN 0.646 nan 8.280 nan 0.000 0.458 219 H N 2.707 121.675 119.070 -0.169 0.000 2.547 219 H HA 0.542 5.097 4.556 -0.002 0.000 0.342 219 H C -2.008 173.169 175.328 -0.252 0.000 1.048 219 H CA -1.162 54.810 56.048 -0.126 0.000 1.204 219 H CB 0.687 30.431 29.762 -0.030 0.000 1.493 219 H HN 0.580 nan 8.280 nan 0.000 0.511 220 Y N 2.700 122.740 120.300 -0.433 0.000 2.364 220 Y HA 0.403 4.952 4.550 -0.002 0.000 0.340 220 Y C -0.094 175.590 175.900 -0.360 0.000 0.975 220 Y CA -0.749 57.190 58.100 -0.269 0.000 1.089 220 Y CB 1.788 40.164 38.460 -0.139 0.000 1.192 220 Y HN 0.577 nan 8.280 nan 0.000 0.454 221 E N 1.080 121.291 120.200 0.017 0.000 2.317 221 E HA 0.153 4.503 4.350 -0.001 0.000 0.270 221 E C -1.651 175.034 176.600 0.142 0.000 0.885 221 E CA -1.278 55.164 56.400 0.070 0.000 0.760 221 E CB 2.156 31.985 29.700 0.215 0.000 1.227 221 E HN 0.481 nan 8.360 nan 0.000 0.434 222 D N 1.110 121.524 120.400 0.024 0.000 2.487 222 D HA 0.001 4.640 4.640 -0.001 0.000 0.243 222 D C 0.051 176.521 176.300 0.283 0.000 1.154 222 D CA 0.340 54.379 54.000 0.065 0.000 0.876 222 D CB 1.171 41.927 40.800 -0.074 0.000 1.161 222 D HN 0.557 nan 8.370 nan 0.000 0.478 223 A N 3.980 126.832 122.820 0.053 0.000 2.308 223 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 223 A C 0.931 178.568 177.584 0.090 0.000 1.216 223 A CA -0.151 51.792 52.037 -0.158 0.000 0.864 223 A CB -0.262 18.240 19.000 -0.829 0.000 0.902 223 A HN 0.674 nan 8.150 nan 0.000 0.499 224 E N 0.642 120.917 120.200 0.126 0.000 2.437 224 E HA 0.299 4.648 4.350 -0.001 0.000 0.263 224 E C -0.117 176.437 176.600 -0.077 0.000 1.030 224 E CA 0.444 56.871 56.400 0.045 0.000 0.934 224 E CB 0.283 30.023 29.700 0.067 0.000 0.943 224 E HN 0.266 nan 8.360 nan 0.000 0.444 225 S N 1.523 117.045 115.700 -0.297 0.000 2.547 225 S HA 0.166 4.635 4.470 -0.001 0.000 0.270 225 S C 0.297 174.658 174.600 -0.398 0.000 1.150 225 S CA -0.076 57.851 58.200 -0.456 0.000 0.850 225 S CB 1.284 63.925 63.200 -0.931 0.000 1.118 225 S HN 0.657 nan 8.310 nan 0.000 0.461 226 T N 0.906 115.304 114.554 -0.259 0.000 3.113 226 T HA 0.177 4.527 4.350 -0.001 0.000 0.256 226 T C 1.032 175.631 174.700 -0.168 0.000 1.131 226 T CA 0.284 62.284 62.100 -0.168 0.000 1.074 226 T CB -0.154 68.656 68.868 -0.095 0.000 0.944 226 T HN 0.487 nan 8.240 nan 0.000 0.516 227 K N 0.692 120.936 120.400 -0.261 0.000 2.361 227 K HA 0.196 4.515 4.320 -0.001 0.000 0.196 227 K C -0.003 176.596 176.600 -0.002 0.000 1.039 227 K CA 0.393 56.617 56.287 -0.106 0.000 1.001 227 K CB 0.031 32.532 32.500 0.001 0.000 0.795 227 K HN 0.760 nan 8.250 nan 0.000 0.495 228 Y N -3.456 116.850 120.300 0.010 0.000 2.713 228 Y HA 0.532 5.082 4.550 -0.001 0.000 0.335 228 Y C -1.043 174.856 175.900 -0.002 0.000 1.222 228 Y CA -1.832 56.270 58.100 0.003 0.000 1.061 228 Y CB 0.853 39.316 38.460 0.005 0.000 1.314 228 Y HN -0.320 nan 8.280 nan 0.000 0.453 229 V N 1.912 121.989 119.914 0.271 0.000 2.540 229 V HA 0.599 4.718 4.120 -0.001 0.000 0.302 229 V C -0.657 175.531 176.094 0.157 0.000 1.035 229 V CA -0.980 61.426 62.300 0.177 0.000 0.873 229 V CB 1.497 33.368 31.823 0.079 0.000 0.992 229 V HN 0.713 nan 8.190 nan 0.000 0.428 230 V N 3.114 123.108 119.914 0.132 0.000 2.383 230 V HA 0.381 4.500 4.120 -0.001 0.000 0.275 230 V C -0.367 175.688 176.094 -0.063 0.000 1.036 230 V CA -0.192 62.083 62.300 -0.042 0.000 0.889 230 V CB 1.519 33.295 31.823 -0.078 0.000 0.985 230 V HN 0.949 nan 8.190 nan 0.000 0.459 231 D N 3.990 124.294 120.400 -0.159 0.000 2.414 231 D HA 0.428 5.067 4.640 -0.001 0.000 0.232 231 D C -0.765 175.427 176.300 -0.181 0.000 1.070 231 D CA -0.319 53.634 54.000 -0.077 0.000 0.839 231 D CB 0.712 41.491 40.800 -0.035 0.000 1.079 231 D HN 0.255 nan 8.370 nan 0.000 0.521 232 F N 2.955 122.901 119.950 -0.006 0.000 2.427 232 F HA 0.267 4.794 4.527 -0.000 0.000 0.352 232 F C 1.493 177.288 175.800 -0.008 0.000 1.100 232 F CA -0.781 57.213 58.000 -0.010 0.000 1.191 232 F CB 0.450 39.441 39.000 -0.014 0.000 1.128 232 F HN 0.235 nan 8.300 nan 0.000 0.533 233 N N 0.000 118.779 118.700 0.131 0.000 1.763 233 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 233 N CA 0.000 53.095 53.050 0.075 0.000 0.885 233 N CB 0.000 38.523 38.487 0.060 0.000 1.341 233 N HN 0.000 nan 8.380 nan 0.000 0.667