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 3aq4_1_A DATA FIRST_RESID 4 DATA SEQUENCE SFGKLFSRLF AKKEMRILMV GLDAAGKTTI LYKLKLGEIV TTIPTIGFNV DATA SEQUENCE ETVEYKNISF TVWDVGXXXX XXXLWRHYFQ NTQGLIFVVD SNDRDRVVEA DATA SEQUENCE RDELHRMLNE DELRDAVLLV FANKQDLPNA MNAAEITDKL GLHSLRQRHW DATA SEQUENCE YIQSTCATSG EGLYEGLDWL SNNIASK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.540 174.600 -0.100 0.000 1.055 4 S CA 0.000 58.080 58.200 -0.199 0.000 1.107 4 S CB 0.000 62.883 63.200 -0.528 0.000 0.593 5 F N 2.972 122.985 119.950 0.104 0.000 2.456 5 F HA 0.209 4.708 4.527 -0.046 0.000 0.298 5 F C 2.510 178.361 175.800 0.086 0.000 1.104 5 F CA 0.765 58.807 58.000 0.069 0.000 1.435 5 F CB -0.441 38.599 39.000 0.067 0.000 1.078 5 F HN 0.527 nan 8.300 nan 0.000 0.546 6 G N 0.752 109.647 108.800 0.159 0.000 2.446 6 G HA2 -0.253 3.680 3.960 -0.045 0.000 0.217 6 G HA3 -0.253 3.680 3.960 -0.045 0.000 0.217 6 G C 1.661 176.726 174.900 0.274 0.000 1.168 6 G CA 0.740 45.918 45.100 0.130 0.000 0.771 6 G HN 0.254 nan 8.290 nan 0.000 0.551 7 K N -0.060 120.444 120.400 0.174 0.000 2.097 7 K HA 0.080 4.373 4.320 -0.045 0.000 0.206 7 K C 2.483 179.132 176.600 0.081 0.000 1.049 7 K CA 0.621 56.987 56.287 0.132 0.000 0.933 7 K CB -0.281 32.273 32.500 0.091 0.000 0.717 7 K HN 0.255 nan 8.250 nan 0.000 0.442 8 L N -0.501 120.717 121.223 -0.007 0.000 2.042 8 L HA -0.204 4.109 4.340 -0.045 0.000 0.210 8 L C 1.973 178.689 176.870 -0.257 0.000 1.076 8 L CA 1.430 56.122 54.840 -0.246 0.000 0.749 8 L CB -0.300 41.443 42.059 -0.527 0.000 0.893 8 L HN 0.146 nan 8.230 nan 0.000 0.432 9 F N -1.219 118.828 119.950 0.163 0.000 2.619 9 F HA 0.023 4.519 4.527 -0.051 0.000 0.293 9 F C 2.529 178.494 175.800 0.274 0.000 1.119 9 F CA 0.345 58.484 58.000 0.233 0.000 1.445 9 F CB -0.287 38.910 39.000 0.329 0.000 1.119 9 F HN -0.115 nan 8.300 nan 0.000 0.573 10 S N -0.073 115.888 115.700 0.435 0.000 2.507 10 S HA -0.125 4.318 4.470 -0.045 0.000 0.235 10 S C 1.953 176.735 174.600 0.302 0.000 0.988 10 S CA 0.517 58.909 58.200 0.320 0.000 0.944 10 S CB -0.330 63.011 63.200 0.234 0.000 0.762 10 S HN 0.339 nan 8.310 nan 0.000 0.526 11 R N 0.868 121.501 120.500 0.221 0.000 2.159 11 R HA -0.009 4.304 4.340 -0.045 0.000 0.237 11 R C 1.202 177.632 176.300 0.216 0.000 1.131 11 R CA 0.948 57.170 56.100 0.203 0.000 0.982 11 R CB -0.366 29.962 30.300 0.047 0.000 0.868 11 R HN 0.395 nan 8.270 nan 0.000 0.453 12 L N 0.903 122.237 121.223 0.185 0.000 2.629 12 L HA 0.105 4.418 4.340 -0.045 0.000 0.230 12 L C 1.389 178.266 176.870 0.013 0.000 1.151 12 L CA -0.337 54.537 54.840 0.055 0.000 0.924 12 L CB -0.271 41.848 42.059 0.100 0.000 1.137 12 L HN 0.177 nan 8.230 nan 0.000 0.457 13 F N 0.623 120.589 119.950 0.027 0.000 2.184 13 F HA -0.249 4.273 4.527 -0.007 0.000 0.301 13 F C 2.248 178.044 175.800 -0.006 0.000 1.076 13 F CA 1.249 59.252 58.000 0.006 0.000 1.295 13 F CB -0.635 38.368 39.000 0.005 0.000 1.026 13 F HN 0.011 nan 8.300 nan 0.000 0.494 14 A N 0.068 122.264 122.820 -1.040 0.000 2.067 14 A HA 0.065 4.359 4.320 -0.045 0.000 0.217 14 A C 1.117 178.505 177.584 -0.327 0.000 1.156 14 A CA 0.252 51.817 52.037 -0.787 0.000 0.683 14 A CB -0.522 17.923 19.000 -0.924 0.000 0.808 14 A HN 0.327 nan 8.150 nan 0.000 0.455 15 K N 1.603 121.856 120.400 -0.246 0.000 2.355 15 K HA 0.245 4.538 4.320 -0.045 0.000 0.270 15 K C 0.168 176.717 176.600 -0.084 0.000 1.003 15 K CA 0.160 56.366 56.287 -0.136 0.000 0.957 15 K CB 0.558 32.995 32.500 -0.104 0.000 0.939 15 K HN 0.331 nan 8.250 nan 0.000 0.482 16 K N 2.033 122.396 120.400 -0.062 0.000 2.230 16 K HA 0.001 4.294 4.320 -0.045 0.000 0.253 16 K C -0.334 176.246 176.600 -0.033 0.000 1.008 16 K CA -0.107 56.158 56.287 -0.038 0.000 0.910 16 K CB 0.261 32.744 32.500 -0.029 0.000 0.994 16 K HN 0.533 nan 8.250 nan 0.000 0.495 17 E N 1.752 121.938 120.200 -0.022 0.000 2.765 17 E HA -0.133 4.190 4.350 -0.045 0.000 0.256 17 E C 0.029 176.614 176.600 -0.025 0.000 0.935 17 E CA 0.643 57.031 56.400 -0.021 0.000 0.954 17 E CB -0.000 29.694 29.700 -0.009 0.000 0.908 17 E HN 0.365 nan 8.360 nan 0.000 0.500 18 M N 1.208 120.783 119.600 -0.043 0.000 2.667 18 M HA 0.613 5.066 4.480 -0.045 0.000 0.286 18 M C -0.840 175.413 176.300 -0.078 0.000 1.270 18 M CA -1.008 54.262 55.300 -0.050 0.000 0.826 18 M CB 2.398 34.962 32.600 -0.060 0.000 1.743 18 M HN 0.124 nan 8.290 nan 0.000 0.460 19 R N 0.918 121.380 120.500 -0.063 0.000 2.670 19 R HA 0.760 5.073 4.340 -0.045 0.000 0.289 19 R C -1.510 174.716 176.300 -0.123 0.000 0.965 19 R CA -0.685 55.366 56.100 -0.082 0.000 0.899 19 R CB 2.524 32.843 30.300 0.031 0.000 1.173 19 R HN 0.735 nan 8.270 nan 0.000 0.456 20 I N 3.849 124.287 120.570 -0.220 0.000 2.382 20 I HA 0.196 4.339 4.170 -0.045 0.000 0.286 20 I C -0.824 175.234 176.117 -0.098 0.000 1.002 20 I CA -0.993 60.214 61.300 -0.155 0.000 1.135 20 I CB 1.705 39.570 38.000 -0.225 0.000 1.288 20 I HN 0.241 nan 8.210 nan 0.000 0.448 21 L N 8.000 129.166 121.223 -0.096 0.000 2.292 21 L HA 0.534 4.847 4.340 -0.045 0.000 0.284 21 L C -0.543 176.195 176.870 -0.221 0.000 1.065 21 L CA 0.034 54.745 54.840 -0.214 0.000 0.806 21 L CB 1.247 43.169 42.059 -0.230 0.000 1.175 21 L HN 0.659 nan 8.230 nan 0.000 0.431 22 M N 7.164 126.583 119.600 -0.301 0.000 2.142 22 M HA 0.650 5.103 4.480 -0.045 0.000 0.299 22 M C -1.471 174.562 176.300 -0.444 0.000 0.960 22 M CA -0.584 54.560 55.300 -0.259 0.000 0.920 22 M CB 1.285 33.817 32.600 -0.113 0.000 1.541 22 M HN 0.535 nan 8.290 nan 0.000 0.429 23 V N 1.765 121.391 119.914 -0.481 0.000 3.158 23 V HA 1.149 5.242 4.120 -0.045 0.000 0.311 23 V C -0.432 175.217 176.094 -0.742 0.000 1.181 23 V CA -0.055 61.881 62.300 -0.607 0.000 1.054 23 V CB 1.553 32.981 31.823 -0.659 0.000 1.085 23 V HN 1.065 nan 8.190 nan 0.000 0.446 24 G N 0.062 108.457 108.800 -0.674 0.000 2.340 24 G HA2 0.391 4.324 3.960 -0.045 0.000 0.300 24 G HA3 0.391 4.324 3.960 -0.045 0.000 0.300 24 G C -1.370 173.349 174.900 -0.302 0.000 1.488 24 G CA -0.819 43.788 45.100 -0.821 0.000 0.878 24 G HN 1.037 nan 8.290 nan 0.000 0.618 25 L N 0.396 121.526 121.223 -0.155 0.000 2.482 25 L HA 0.213 4.526 4.340 -0.045 0.000 0.273 25 L C 1.032 177.885 176.870 -0.028 0.000 1.228 25 L CA -0.222 54.610 54.840 -0.013 0.000 0.827 25 L CB 0.326 42.410 42.059 0.041 0.000 1.099 25 L HN 0.774 nan 8.230 nan 0.000 0.494 26 D N 1.313 121.721 120.400 0.014 0.000 2.506 26 D HA 0.187 4.800 4.640 -0.045 0.000 0.234 26 D C 0.751 177.048 176.300 -0.005 0.000 1.143 26 D CA 1.076 55.081 54.000 0.008 0.000 0.871 26 D CB 0.624 41.442 40.800 0.030 0.000 1.190 26 D HN 0.780 nan 8.370 nan 0.000 0.459 27 A N 2.161 124.971 122.820 -0.016 0.000 3.172 27 A HA -0.203 4.090 4.320 -0.045 0.000 0.263 27 A C 1.734 179.302 177.584 -0.026 0.000 1.215 27 A CA 1.619 53.645 52.037 -0.018 0.000 1.065 27 A CB -2.339 16.658 19.000 -0.006 0.000 1.148 27 A HN 1.042 nan 8.150 nan 0.000 0.904 28 A N -1.226 121.568 122.820 -0.043 0.000 2.015 28 A HA 0.441 4.734 4.320 -0.045 0.000 0.219 28 A C 2.564 180.118 177.584 -0.050 0.000 1.163 28 A CA 2.196 54.204 52.037 -0.048 0.000 0.646 28 A CB -0.551 18.392 19.000 -0.095 0.000 0.806 28 A HN 2.754 nan 8.150 nan 0.000 0.448 29 G N -1.401 107.363 108.800 -0.060 0.000 2.151 29 G HA2 -0.161 3.772 3.960 -0.045 0.000 0.140 29 G HA3 -0.161 3.772 3.960 -0.045 0.000 0.140 29 G C 0.722 175.574 174.900 -0.080 0.000 1.020 29 G CA 0.456 45.517 45.100 -0.066 0.000 0.688 29 G HN 0.447 nan 8.290 nan 0.000 0.500 30 K N -0.141 120.207 120.400 -0.086 0.000 2.001 30 K HA -0.024 4.269 4.320 -0.045 0.000 0.208 30 K C 2.528 179.077 176.600 -0.085 0.000 1.048 30 K CA 1.786 58.016 56.287 -0.095 0.000 0.932 30 K CB -0.330 32.095 32.500 -0.125 0.000 0.715 30 K HN 0.257 nan 8.250 nan 0.000 0.437 31 T N 1.096 115.607 114.554 -0.072 0.000 2.720 31 T HA -0.140 4.183 4.350 -0.045 0.000 0.268 31 T C 1.949 176.625 174.700 -0.039 0.000 1.037 31 T CA 1.883 63.948 62.100 -0.058 0.000 1.144 31 T CB -0.449 68.382 68.868 -0.062 0.000 0.864 31 T HN 0.295 nan 8.240 nan 0.000 0.444 32 T N 2.244 116.770 114.554 -0.046 0.000 2.684 32 T HA -0.036 4.287 4.350 -0.045 0.000 0.267 32 T C 1.973 176.652 174.700 -0.035 0.000 1.036 32 T CA 1.106 63.192 62.100 -0.022 0.000 1.148 32 T CB -0.467 68.376 68.868 -0.041 0.000 0.863 32 T HN 0.340 nan 8.240 nan 0.000 0.436 33 I N 0.380 120.889 120.570 -0.102 0.000 2.179 33 I HA -0.151 3.992 4.170 -0.045 0.000 0.242 33 I C 2.350 178.352 176.117 -0.191 0.000 1.088 33 I CA 0.847 62.041 61.300 -0.178 0.000 1.357 33 I CB -0.397 37.477 38.000 -0.209 0.000 1.051 33 I HN 0.144 nan 8.210 nan 0.000 0.409 34 L N 0.045 121.182 121.223 -0.145 0.000 2.043 34 L HA -0.291 4.022 4.340 -0.045 0.000 0.212 34 L C 2.449 179.256 176.870 -0.106 0.000 1.075 34 L CA 1.993 56.733 54.840 -0.167 0.000 0.752 34 L CB -0.943 41.060 42.059 -0.093 0.000 0.891 34 L HN 0.223 nan 8.230 nan 0.000 0.432 35 Y N -0.075 120.136 120.300 -0.150 0.000 2.200 35 Y HA -0.247 4.276 4.550 -0.045 0.000 0.290 35 Y C 2.582 178.420 175.900 -0.103 0.000 1.137 35 Y CA 1.904 59.940 58.100 -0.107 0.000 1.163 35 Y CB -0.153 38.261 38.460 -0.076 0.000 0.988 35 Y HN 0.107 nan 8.280 nan 0.000 0.518 36 K N 0.467 120.809 120.400 -0.097 0.000 2.209 36 K HA -0.089 4.204 4.320 -0.045 0.000 0.204 36 K C 1.871 178.370 176.600 -0.169 0.000 1.048 36 K CA 1.267 57.475 56.287 -0.131 0.000 0.940 36 K CB -0.588 31.861 32.500 -0.084 0.000 0.729 36 K HN 0.437 nan 8.250 nan 0.000 0.451 37 L N 0.442 121.463 121.223 -0.336 0.000 2.131 37 L HA -0.113 4.200 4.340 -0.045 0.000 0.210 37 L C 0.698 177.489 176.870 -0.132 0.000 1.092 37 L CA 0.981 55.546 54.840 -0.457 0.000 0.759 37 L CB -0.439 41.231 42.059 -0.648 0.000 0.903 37 L HN 0.218 nan 8.230 nan 0.000 0.435 38 K N -0.225 120.061 120.400 -0.189 0.000 3.096 38 K HA -0.193 4.100 4.320 -0.045 0.000 0.266 38 K C 0.364 176.900 176.600 -0.106 0.000 1.043 38 K CA 0.214 56.415 56.287 -0.143 0.000 0.758 38 K CB -1.608 30.846 32.500 -0.076 0.000 1.260 38 K HN 0.333 nan 8.250 nan 0.000 0.481 39 L N -0.545 120.580 121.223 -0.164 0.000 2.857 39 L HA 0.259 4.572 4.340 -0.045 0.000 0.249 39 L C 0.873 177.776 176.870 0.054 0.000 1.172 39 L CA 0.184 54.925 54.840 -0.166 0.000 0.980 39 L CB 1.025 42.833 42.059 -0.419 0.000 1.299 39 L HN 0.494 nan 8.230 nan 0.000 0.535 40 G N -0.257 108.559 108.800 0.025 0.000 2.347 40 G HA2 -0.031 3.902 3.960 -0.045 0.000 0.321 40 G HA3 -0.031 3.902 3.960 -0.045 0.000 0.321 40 G C -1.198 173.732 174.900 0.051 0.000 1.412 40 G CA -0.977 44.169 45.100 0.077 0.000 0.990 40 G HN -0.000 nan 8.290 nan 0.000 0.637 41 E N -0.448 119.793 120.200 0.068 0.000 2.414 41 E HA 0.219 4.542 4.350 -0.045 0.000 0.263 41 E C 0.232 176.875 176.600 0.073 0.000 1.000 41 E CA 0.182 56.626 56.400 0.075 0.000 0.914 41 E CB 1.128 30.869 29.700 0.067 0.000 0.948 41 E HN 0.363 nan 8.360 nan 0.000 0.444 42 I N 3.280 123.899 120.570 0.082 0.000 2.379 42 I HA 0.045 4.188 4.170 -0.045 0.000 0.290 42 I C -0.347 175.794 176.117 0.040 0.000 1.063 42 I CA -0.293 61.042 61.300 0.058 0.000 1.351 42 I CB 0.561 38.594 38.000 0.056 0.000 1.410 42 I HN 0.123 nan 8.210 nan 0.000 0.505 43 V N 5.576 125.511 119.914 0.036 0.000 2.417 43 V HA 0.322 4.415 4.120 -0.045 0.000 0.291 43 V C 0.206 176.308 176.094 0.014 0.000 1.024 43 V CA -0.479 61.837 62.300 0.028 0.000 0.861 43 V CB 1.888 33.733 31.823 0.037 0.000 0.985 43 V HN 0.675 nan 8.190 nan 0.000 0.436 44 T N 4.044 118.599 114.554 0.002 0.000 2.795 44 T HA 0.604 4.927 4.350 -0.045 0.000 0.282 44 T C 0.165 174.857 174.700 -0.013 0.000 0.980 44 T CA -0.342 61.749 62.100 -0.015 0.000 1.012 44 T CB 1.164 70.019 68.868 -0.022 0.000 0.936 44 T HN 0.926 nan 8.240 nan 0.000 0.457 45 T N 0.142 114.679 114.554 -0.028 0.000 2.916 45 T HA 0.750 5.073 4.350 -0.045 0.000 0.292 45 T C -0.385 174.282 174.700 -0.055 0.000 1.064 45 T CA -0.945 61.144 62.100 -0.019 0.000 1.011 45 T CB 1.138 70.013 68.868 0.012 0.000 1.152 45 T HN 0.461 nan 8.240 nan 0.000 0.510 46 I N 2.425 122.980 120.570 -0.025 0.000 2.668 46 I HA 0.269 4.412 4.170 -0.045 0.000 0.276 46 I C -1.556 174.580 176.117 0.031 0.000 1.139 46 I CA -2.171 59.117 61.300 -0.020 0.000 1.133 46 I CB 1.637 39.640 38.000 0.005 0.000 1.327 46 I HN 0.535 nan 8.210 nan 0.000 0.520 47 P HA -0.074 nan 4.420 nan 0.000 0.220 47 P C 0.694 178.074 177.300 0.133 0.000 1.148 47 P CA 1.276 64.445 63.100 0.115 0.000 0.803 47 P CB 0.416 32.243 31.700 0.212 0.000 0.782 48 T N -1.141 113.530 114.554 0.196 0.000 2.900 48 T HA 0.441 4.764 4.350 -0.045 0.000 0.303 48 T C -0.502 174.283 174.700 0.141 0.000 1.142 48 T CA -0.862 61.324 62.100 0.144 0.000 1.007 48 T CB 0.833 69.775 68.868 0.125 0.000 1.156 48 T HN -0.228 nan 8.240 nan 0.000 0.490 49 I N 3.297 123.916 120.570 0.082 0.000 2.906 49 I HA 0.196 4.339 4.170 -0.045 0.000 0.301 49 I C 1.624 177.801 176.117 0.100 0.000 1.221 49 I CA 1.889 63.232 61.300 0.072 0.000 1.435 49 I CB 0.287 38.312 38.000 0.040 0.000 1.345 49 I HN 1.089 nan 8.210 nan 0.000 0.558 50 G N 5.318 114.182 108.800 0.107 0.000 2.176 50 G HA2 -0.306 3.627 3.960 -0.045 0.000 0.253 50 G HA3 -0.306 3.627 3.960 -0.045 0.000 0.253 50 G C -0.070 174.959 174.900 0.215 0.000 0.979 50 G CA -0.324 44.849 45.100 0.122 0.000 0.641 50 G HN 0.531 nan 8.290 nan 0.000 0.530 51 F N 2.330 122.301 119.950 0.034 0.000 2.434 51 F HA 0.661 5.160 4.527 -0.047 0.000 0.367 51 F C -0.598 175.225 175.800 0.037 0.000 1.093 51 F CA -2.456 55.568 58.000 0.039 0.000 1.085 51 F CB 0.635 39.656 39.000 0.035 0.000 1.322 51 F HN -0.046 nan 8.300 nan 0.000 0.452 52 N N 4.340 122.959 118.700 -0.136 0.000 2.434 52 N HA 0.497 5.211 4.740 -0.045 0.000 0.272 52 N C -1.058 174.239 175.510 -0.355 0.000 1.040 52 N CA -0.258 52.670 53.050 -0.203 0.000 0.956 52 N CB 2.176 40.629 38.487 -0.058 0.000 1.108 52 N HN 0.259 nan 8.380 nan 0.000 0.481 53 V N 1.675 121.378 119.914 -0.351 0.000 2.604 53 V HA 0.369 4.462 4.120 -0.045 0.000 0.305 53 V C -0.024 176.005 176.094 -0.108 0.000 1.043 53 V CA -0.797 61.339 62.300 -0.273 0.000 0.888 53 V CB 1.958 33.579 31.823 -0.337 0.000 0.995 53 V HN 0.546 nan 8.190 nan 0.000 0.429 54 E N 1.900 122.065 120.200 -0.058 0.000 2.179 54 E HA 0.695 5.018 4.350 -0.045 0.000 0.275 54 E C -0.993 175.608 176.600 0.000 0.000 0.945 54 E CA -0.539 55.845 56.400 -0.026 0.000 0.792 54 E CB 2.156 31.838 29.700 -0.029 0.000 1.125 54 E HN 0.693 nan 8.360 nan 0.000 0.397 55 T N 1.243 115.815 114.554 0.029 0.000 2.921 55 T HA 0.354 4.677 4.350 -0.045 0.000 0.297 55 T C -0.845 173.905 174.700 0.083 0.000 1.013 55 T CA -0.619 61.520 62.100 0.065 0.000 0.990 55 T CB 1.426 70.341 68.868 0.079 0.000 1.023 55 T HN 0.114 nan 8.240 nan 0.000 0.447 56 V N 2.719 122.713 119.914 0.132 0.000 2.409 56 V HA 0.433 4.526 4.120 -0.045 0.000 0.291 56 V C 0.025 176.257 176.094 0.230 0.000 1.020 56 V CA -0.749 61.646 62.300 0.158 0.000 0.848 56 V CB 1.585 33.471 31.823 0.106 0.000 0.990 56 V HN 0.882 nan 8.190 nan 0.000 0.430 57 E N 3.845 124.148 120.200 0.172 0.000 2.109 57 E HA 0.355 4.678 4.350 -0.045 0.000 0.278 57 E C -1.807 174.923 176.600 0.217 0.000 0.954 57 E CA -0.591 55.899 56.400 0.151 0.000 0.779 57 E CB 0.985 30.738 29.700 0.087 0.000 1.093 57 E HN 0.647 nan 8.360 nan 0.000 0.401 58 Y N 6.125 126.481 120.300 0.093 0.000 2.338 58 Y HA 0.251 4.774 4.550 -0.044 0.000 0.328 58 Y C 0.121 176.059 175.900 0.065 0.000 0.965 58 Y CA -0.515 57.647 58.100 0.104 0.000 1.208 58 Y CB 0.327 38.900 38.460 0.188 0.000 1.132 58 Y HN 0.727 nan 8.280 nan 0.000 0.469 59 K N 1.313 121.495 120.400 -0.364 0.000 1.699 59 K HA -0.362 3.931 4.320 -0.045 0.000 0.127 59 K C 0.660 177.190 176.600 -0.116 0.000 1.157 59 K CA 1.986 58.097 56.287 -0.292 0.000 0.341 59 K CB -0.938 31.301 32.500 -0.435 0.000 0.645 59 K HN 0.843 nan 8.250 nan 0.000 0.848 60 N N 2.126 120.779 118.700 -0.078 0.000 2.383 60 N HA 0.060 4.773 4.740 -0.045 0.000 0.192 60 N C 0.069 175.545 175.510 -0.057 0.000 1.141 60 N CA 0.696 53.721 53.050 -0.043 0.000 0.851 60 N CB -0.154 38.321 38.487 -0.021 0.000 0.976 60 N HN 0.357 nan 8.380 nan 0.000 0.465 61 I N 0.474 120.996 120.570 -0.079 0.000 2.404 61 I HA 0.200 4.343 4.170 -0.045 0.000 0.293 61 I C -0.393 175.588 176.117 -0.227 0.000 0.992 61 I CA -0.703 60.473 61.300 -0.207 0.000 1.149 61 I CB 1.880 39.670 38.000 -0.349 0.000 1.315 61 I HN -0.146 nan 8.210 nan 0.000 0.446 62 S N 5.993 121.547 115.700 -0.243 0.000 2.448 62 S HA 0.488 4.931 4.470 -0.045 0.000 0.320 62 S C -0.475 173.969 174.600 -0.261 0.000 1.071 62 S CA -0.505 57.609 58.200 -0.142 0.000 1.113 62 S CB 0.168 63.358 63.200 -0.015 0.000 0.972 62 S HN 0.243 nan 8.310 nan 0.000 0.465 63 F N 2.384 122.294 119.950 -0.066 0.000 2.471 63 F HA 0.268 4.773 4.527 -0.037 0.000 0.365 63 F C 1.185 176.933 175.800 -0.087 0.000 1.095 63 F CA -0.157 57.778 58.000 -0.107 0.000 1.174 63 F CB 0.458 39.367 39.000 -0.152 0.000 1.105 63 F HN 0.264 nan 8.300 nan 0.000 0.535 64 T N 3.775 118.340 114.554 0.019 0.000 2.812 64 T HA 0.618 4.941 4.350 -0.045 0.000 0.282 64 T C -0.686 173.899 174.700 -0.192 0.000 0.990 64 T CA -0.646 61.424 62.100 -0.050 0.000 0.960 64 T CB 1.540 70.382 68.868 -0.044 0.000 0.948 64 T HN 0.217 nan 8.240 nan 0.000 0.438 65 V N 4.468 124.290 119.914 -0.153 0.000 2.577 65 V HA 0.789 4.882 4.120 -0.045 0.000 0.303 65 V C -1.094 174.931 176.094 -0.116 0.000 1.042 65 V CA -0.899 61.263 62.300 -0.229 0.000 0.872 65 V CB 1.428 33.170 31.823 -0.134 0.000 0.998 65 V HN 1.001 nan 8.190 nan 0.000 0.423 66 W N 2.406 123.568 121.300 -0.231 0.000 3.062 66 W HA 0.769 5.400 4.660 -0.047 0.000 0.336 66 W C -1.253 175.166 176.519 -0.167 0.000 1.224 66 W CA -1.015 56.209 57.345 -0.203 0.000 1.159 66 W CB 0.660 30.008 29.460 -0.187 0.000 1.454 66 W HN 0.373 nan 8.180 nan 0.000 0.569 67 D N 1.825 122.380 120.400 0.258 0.000 2.256 67 D HA 0.379 4.992 4.640 -0.045 0.000 0.250 67 D C 0.117 176.594 176.300 0.295 0.000 1.093 67 D CA -0.169 53.926 54.000 0.159 0.000 0.882 67 D CB 1.831 42.710 40.800 0.132 0.000 1.185 67 D HN 0.482 nan 8.370 nan 0.000 0.437 68 V N -1.367 118.657 119.914 0.182 0.000 3.096 68 V HA 0.970 5.063 4.120 -0.045 0.000 0.319 68 V C 0.547 176.793 176.094 0.254 0.000 1.103 68 V CA -0.054 62.430 62.300 0.307 0.000 1.016 68 V CB 1.079 33.082 31.823 0.300 0.000 1.090 68 V HN 0.850 nan 8.190 nan 0.000 0.449 78 W N 1.539 122.632 121.300 -0.345 0.000 2.800 78 W HA 0.149 4.782 4.660 -0.046 0.000 0.249 78 W C 2.195 178.339 176.519 -0.626 0.000 1.294 78 W CA 0.085 57.180 57.345 -0.416 0.000 1.402 78 W CB -0.460 28.783 29.460 -0.361 0.000 1.126 78 W HN 0.161 nan 8.180 nan 0.000 0.652 79 R N 0.018 120.334 120.500 -0.306 0.000 2.120 79 R HA -0.168 4.146 4.340 -0.045 0.000 0.234 79 R C 2.193 178.354 176.300 -0.232 0.000 1.123 79 R CA 1.591 57.460 56.100 -0.385 0.000 0.975 79 R CB -0.980 29.311 30.300 -0.015 0.000 0.866 79 R HN 0.368 nan 8.270 nan 0.000 0.446 80 H N -0.360 118.591 119.070 -0.198 0.000 2.489 80 H HA -0.132 4.397 4.556 -0.045 0.000 0.293 80 H C 0.960 176.172 175.328 -0.193 0.000 1.066 80 H CA 1.196 57.129 56.048 -0.191 0.000 1.305 80 H CB -0.204 29.407 29.762 -0.252 0.000 1.386 80 H HN 0.264 nan 8.280 nan 0.000 0.551 81 Y N -0.167 119.737 120.300 -0.661 0.000 2.516 81 Y HA -0.044 4.478 4.550 -0.047 0.000 0.291 81 Y C 1.741 177.665 175.900 0.041 0.000 1.131 81 Y CA 0.428 58.311 58.100 -0.362 0.000 1.281 81 Y CB -0.150 38.271 38.460 -0.065 0.000 1.013 81 Y HN 0.124 nan 8.280 nan 0.000 0.554 82 F N -0.090 119.974 119.950 0.189 0.000 2.456 82 F HA -0.093 4.405 4.527 -0.049 0.000 0.298 82 F C 2.049 177.905 175.800 0.093 0.000 1.104 82 F CA 0.459 58.556 58.000 0.162 0.000 1.435 82 F CB -1.024 38.083 39.000 0.179 0.000 1.078 82 F HN 0.135 nan 8.300 nan 0.000 0.546 83 Q N 0.284 120.225 119.800 0.235 0.000 2.170 83 Q HA -0.167 4.146 4.340 -0.045 0.000 0.203 83 Q C 1.113 177.175 176.000 0.103 0.000 0.976 83 Q CA 1.467 57.357 55.803 0.146 0.000 0.858 83 Q CB -0.339 28.459 28.738 0.099 0.000 0.907 83 Q HN 0.451 nan 8.270 nan 0.000 0.433 84 N N -0.786 117.971 118.700 0.096 0.000 2.234 84 N HA 0.006 4.719 4.740 -0.045 0.000 0.227 84 N C -0.651 174.894 175.510 0.058 0.000 1.151 84 N CA -0.047 53.039 53.050 0.060 0.000 0.865 84 N CB 0.344 38.853 38.487 0.037 0.000 1.066 84 N HN -0.207 nan 8.380 nan 0.000 0.515 85 T N 1.555 116.170 114.554 0.102 0.000 2.752 85 T HA 0.129 4.452 4.350 -0.045 0.000 0.295 85 T C 0.906 175.624 174.700 0.032 0.000 0.923 85 T CA -0.075 62.073 62.100 0.080 0.000 1.112 85 T CB 1.374 70.331 68.868 0.148 0.000 0.884 85 T HN 0.151 nan 8.240 nan 0.000 0.525 86 Q N 1.748 121.547 119.800 -0.002 0.000 2.392 86 Q HA 0.206 4.519 4.340 -0.045 0.000 0.219 86 Q C 1.009 177.001 176.000 -0.013 0.000 0.895 86 Q CA 0.120 55.914 55.803 -0.016 0.000 0.929 86 Q CB 1.005 29.723 28.738 -0.034 0.000 1.077 86 Q HN 0.757 nan 8.270 nan 0.000 0.532 87 G N 1.007 109.803 108.800 -0.006 0.000 2.638 87 G HA2 0.526 4.460 3.960 -0.045 0.000 0.302 87 G HA3 0.526 4.460 3.960 -0.045 0.000 0.302 87 G C -1.942 172.962 174.900 0.008 0.000 1.365 87 G CA -0.384 44.726 45.100 0.016 0.000 0.987 87 G HN 0.017 nan 8.290 nan 0.000 0.495 88 L N 2.271 123.508 121.223 0.023 0.000 2.349 88 L HA 0.697 5.010 4.340 -0.045 0.000 0.278 88 L C -0.840 176.040 176.870 0.016 0.000 0.996 88 L CA -0.848 53.989 54.840 -0.005 0.000 0.825 88 L CB 1.268 43.319 42.059 -0.014 0.000 1.243 88 L HN 0.437 nan 8.230 nan 0.000 0.412 89 I N 5.233 125.790 120.570 -0.021 0.000 2.354 89 I HA 0.333 4.476 4.170 -0.045 0.000 0.292 89 I C -1.114 174.992 176.117 -0.019 0.000 0.989 89 I CA -0.431 60.845 61.300 -0.041 0.000 1.188 89 I CB 1.448 39.416 38.000 -0.053 0.000 1.342 89 I HN 0.544 nan 8.210 nan 0.000 0.457 90 F N 7.183 127.070 119.950 -0.105 0.000 2.427 90 F HA 0.549 5.048 4.527 -0.047 0.000 0.348 90 F C -0.575 175.216 175.800 -0.016 0.000 1.125 90 F CA -0.609 57.342 58.000 -0.082 0.000 0.989 90 F CB 1.219 40.156 39.000 -0.105 0.000 1.165 90 F HN 0.042 nan 8.300 nan 0.000 0.442 91 V N 6.827 126.559 119.914 -0.304 0.000 2.394 91 V HA 0.510 4.603 4.120 -0.045 0.000 0.282 91 V C -0.508 175.533 176.094 -0.088 0.000 1.031 91 V CA -0.741 61.527 62.300 -0.054 0.000 0.881 91 V CB 1.316 33.109 31.823 -0.049 0.000 0.982 91 V HN 0.533 nan 8.190 nan 0.000 0.451 92 V N 3.007 122.981 119.914 0.100 0.000 2.555 92 V HA 0.387 4.480 4.120 -0.045 0.000 0.302 92 V C -0.263 175.869 176.094 0.064 0.000 1.038 92 V CA -0.731 61.637 62.300 0.115 0.000 0.887 92 V CB 2.136 34.075 31.823 0.192 0.000 0.991 92 V HN 0.883 nan 8.190 nan 0.000 0.434 93 D N 2.505 122.931 120.400 0.042 0.000 2.344 93 D HA 0.112 4.725 4.640 -0.045 0.000 0.253 93 D C 1.092 177.414 176.300 0.037 0.000 1.255 93 D CA 0.306 54.323 54.000 0.028 0.000 0.894 93 D CB 1.399 42.210 40.800 0.018 0.000 1.067 93 D HN 0.497 nan 8.370 nan 0.000 0.492 94 S N 3.219 118.939 115.700 0.034 0.000 2.515 94 S HA -0.134 4.309 4.470 -0.045 0.000 0.231 94 S C 1.498 176.112 174.600 0.024 0.000 0.987 94 S CA 0.287 58.507 58.200 0.032 0.000 0.936 94 S CB -0.015 63.203 63.200 0.030 0.000 0.766 94 S HN 0.556 nan 8.310 nan 0.000 0.528 95 N N 1.421 120.133 118.700 0.020 0.000 2.325 95 N HA -0.011 4.702 4.740 -0.045 0.000 0.182 95 N C -0.261 175.260 175.510 0.017 0.000 1.088 95 N CA 0.245 53.304 53.050 0.015 0.000 0.879 95 N CB 0.228 38.722 38.487 0.011 0.000 0.983 95 N HN -0.004 nan 8.380 nan 0.000 0.471 96 D N 0.389 120.803 120.400 0.022 0.000 2.522 96 D HA 0.162 4.775 4.640 -0.045 0.000 0.218 96 D C 0.704 177.020 176.300 0.027 0.000 1.149 96 D CA -0.093 53.921 54.000 0.024 0.000 0.981 96 D CB 0.107 40.924 40.800 0.027 0.000 1.041 96 D HN 0.165 nan 8.370 nan 0.000 0.518 97 R N 0.834 121.347 120.500 0.022 0.000 2.120 97 R HA -0.088 4.225 4.340 -0.045 0.000 0.234 97 R C 0.778 177.091 176.300 0.022 0.000 1.123 97 R CA 0.932 57.044 56.100 0.020 0.000 0.975 97 R CB 0.294 30.604 30.300 0.016 0.000 0.866 97 R HN 0.265 nan 8.270 nan 0.000 0.446 98 D N -0.222 120.191 120.400 0.023 0.000 2.347 98 D HA -0.038 4.575 4.640 -0.045 0.000 0.215 98 D C 1.126 177.445 176.300 0.030 0.000 0.976 98 D CA 0.845 54.859 54.000 0.023 0.000 0.884 98 D CB 0.207 41.020 40.800 0.021 0.000 0.915 98 D HN 0.183 nan 8.370 nan 0.000 0.526 99 R N -0.309 120.213 120.500 0.037 0.000 2.476 99 R HA 0.153 4.466 4.340 -0.045 0.000 0.276 99 R C 1.726 178.062 176.300 0.060 0.000 0.941 99 R CA -0.066 56.063 56.100 0.049 0.000 1.088 99 R CB 0.781 31.112 30.300 0.052 0.000 1.216 99 R HN -0.050 nan 8.270 nan 0.000 0.533 100 V N 0.733 120.676 119.914 0.049 0.000 2.515 100 V HA -0.190 3.903 4.120 -0.045 0.000 0.250 100 V C 1.918 178.037 176.094 0.042 0.000 1.058 100 V CA 1.667 63.996 62.300 0.050 0.000 1.064 100 V CB 0.108 31.950 31.823 0.033 0.000 0.675 100 V HN 0.084 nan 8.190 nan 0.000 0.461 101 V N -0.060 119.874 119.914 0.034 0.000 2.343 101 V HA -0.278 3.815 4.120 -0.045 0.000 0.247 101 V C 2.430 178.551 176.094 0.045 0.000 1.051 101 V CA 2.467 64.784 62.300 0.028 0.000 1.036 101 V CB -0.735 31.101 31.823 0.021 0.000 0.654 101 V HN 0.694 nan 8.190 nan 0.000 0.451 102 E N 0.185 120.421 120.200 0.061 0.000 2.077 102 E HA -0.225 4.098 4.350 -0.045 0.000 0.193 102 E C 2.256 178.928 176.600 0.119 0.000 0.989 102 E CA 1.320 57.770 56.400 0.084 0.000 0.800 102 E CB -0.210 29.543 29.700 0.088 0.000 0.746 102 E HN 0.577 nan 8.360 nan 0.000 0.452 103 A N 1.404 124.304 122.820 0.133 0.000 1.933 103 A HA -0.200 4.093 4.320 -0.045 0.000 0.218 103 A C 2.158 179.761 177.584 0.032 0.000 1.175 103 A CA 1.522 53.688 52.037 0.216 0.000 0.628 103 A CB -0.539 18.619 19.000 0.264 0.000 0.814 103 A HN 0.215 nan 8.150 nan 0.000 0.444 104 R N -0.344 120.155 120.500 -0.002 0.000 2.073 104 R HA -0.212 4.101 4.340 -0.045 0.000 0.234 104 R C 1.860 178.182 176.300 0.038 0.000 1.134 104 R CA 2.066 58.150 56.100 -0.027 0.000 0.952 104 R CB -0.447 29.863 30.300 0.016 0.000 0.850 104 R HN 0.496 nan 8.270 nan 0.000 0.433 105 D N 0.063 120.497 120.400 0.056 0.000 2.117 105 D HA -0.163 4.450 4.640 -0.045 0.000 0.197 105 D C 1.692 178.047 176.300 0.091 0.000 0.987 105 D CA 1.269 55.316 54.000 0.078 0.000 0.829 105 D CB 0.083 40.926 40.800 0.071 0.000 0.961 105 D HN 0.231 nan 8.370 nan 0.000 0.460 106 E N -0.127 120.142 120.200 0.116 0.000 2.106 106 E HA -0.124 4.199 4.350 -0.045 0.000 0.192 106 E C 2.175 178.835 176.600 0.100 0.000 0.984 106 E CA 0.233 56.755 56.400 0.204 0.000 0.806 106 E CB -0.441 29.470 29.700 0.351 0.000 0.750 106 E HN 0.318 nan 8.360 nan 0.000 0.458 107 L N 1.388 122.452 121.223 -0.265 0.000 1.989 107 L HA -0.187 4.126 4.340 -0.045 0.000 0.211 107 L C 2.216 178.837 176.870 -0.416 0.000 1.071 107 L CA 1.941 56.367 54.840 -0.690 0.000 0.749 107 L CB -0.703 40.587 42.059 -1.282 0.000 0.890 107 L HN 0.157 nan 8.230 nan 0.000 0.431 108 H N -0.062 118.901 119.070 -0.179 0.000 2.423 108 H HA 0.013 4.542 4.556 -0.044 0.000 0.297 108 H C 2.254 177.563 175.328 -0.032 0.000 1.075 108 H CA 1.238 57.221 56.048 -0.109 0.000 1.342 108 H CB 0.081 29.778 29.762 -0.108 0.000 1.395 108 H HN 0.414 nan 8.280 nan 0.000 0.530 109 R N 0.018 120.580 120.500 0.103 0.000 2.096 109 R HA -0.074 4.239 4.340 -0.045 0.000 0.235 109 R C 2.234 178.609 176.300 0.125 0.000 1.127 109 R CA 0.610 56.783 56.100 0.123 0.000 0.968 109 R CB -0.164 30.231 30.300 0.159 0.000 0.861 109 R HN 0.266 nan 8.270 nan 0.000 0.440 110 M N 0.844 120.514 119.600 0.117 0.000 2.117 110 M HA -0.082 4.371 4.480 -0.045 0.000 0.262 110 M C 2.327 178.605 176.300 -0.036 0.000 1.065 110 M CA 1.388 56.737 55.300 0.083 0.000 1.114 110 M CB -0.611 32.049 32.600 0.099 0.000 1.361 110 M HN 0.122 nan 8.290 nan 0.000 0.408 111 L N -0.321 120.867 121.223 -0.059 0.000 2.362 111 L HA -0.175 4.138 4.340 -0.045 0.000 0.219 111 L C 1.591 178.456 176.870 -0.009 0.000 1.134 111 L CA 0.470 55.274 54.840 -0.060 0.000 0.807 111 L CB -0.785 41.216 42.059 -0.095 0.000 0.927 111 L HN 0.299 nan 8.230 nan 0.000 0.447 112 N N -0.271 118.443 118.700 0.023 0.000 2.494 112 N HA -0.048 4.665 4.740 -0.045 0.000 0.182 112 N C 0.338 175.871 175.510 0.038 0.000 1.076 112 N CA 0.477 53.551 53.050 0.040 0.000 0.908 112 N CB 0.116 38.639 38.487 0.059 0.000 0.967 112 N HN 0.245 nan 8.380 nan 0.000 0.449 113 E N 1.342 121.551 120.200 0.016 0.000 2.166 113 E HA -0.024 4.299 4.350 -0.045 0.000 0.279 113 E C 0.285 176.891 176.600 0.009 0.000 1.095 113 E CA -0.060 56.356 56.400 0.026 0.000 0.888 113 E CB 0.823 30.478 29.700 -0.074 0.000 1.041 113 E HN 0.124 nan 8.360 nan 0.000 0.414 114 D N 2.509 122.943 120.400 0.056 0.000 2.149 114 D HA -0.198 4.415 4.640 -0.045 0.000 0.194 114 D C 1.122 177.455 176.300 0.055 0.000 1.001 114 D CA 1.276 55.309 54.000 0.054 0.000 0.849 114 D CB 0.374 41.214 40.800 0.067 0.000 0.939 114 D HN 0.410 nan 8.370 nan 0.000 0.449 115 E N -0.290 119.966 120.200 0.094 0.000 2.418 115 E HA -0.010 4.313 4.350 -0.045 0.000 0.197 115 E C 1.691 178.320 176.600 0.047 0.000 1.026 115 E CA 0.106 56.582 56.400 0.126 0.000 0.862 115 E CB 0.177 30.047 29.700 0.284 0.000 0.799 115 E HN 0.410 nan 8.360 nan 0.000 0.518 116 L N 0.203 121.381 121.223 -0.074 0.000 2.700 116 L HA 0.220 4.533 4.340 -0.045 0.000 0.234 116 L C 2.200 179.041 176.870 -0.047 0.000 1.156 116 L CA -0.153 54.612 54.840 -0.125 0.000 0.946 116 L CB 0.015 41.884 42.059 -0.316 0.000 1.216 116 L HN -0.029 nan 8.230 nan 0.000 0.493 117 R N 0.852 121.347 120.500 -0.008 0.000 2.117 117 R HA -0.195 4.118 4.340 -0.045 0.000 0.243 117 R C 0.884 177.203 176.300 0.031 0.000 1.143 117 R CA 1.881 57.991 56.100 0.016 0.000 0.968 117 R CB 0.118 30.435 30.300 0.028 0.000 0.863 117 R HN 0.359 nan 8.270 nan 0.000 0.444 118 D N -0.188 120.228 120.400 0.027 0.000 2.349 118 D HA 0.115 4.728 4.640 -0.045 0.000 0.214 118 D C -0.143 176.174 176.300 0.028 0.000 1.063 118 D CA 0.286 54.306 54.000 0.033 0.000 0.847 118 D CB 0.570 41.382 40.800 0.020 0.000 0.933 118 D HN 0.284 nan 8.370 nan 0.000 0.513 119 A N 1.007 123.840 122.820 0.021 0.000 2.498 119 A HA 0.240 4.533 4.320 -0.045 0.000 0.239 119 A C 0.558 178.178 177.584 0.060 0.000 1.068 119 A CA -0.157 51.892 52.037 0.020 0.000 0.766 119 A CB 0.557 19.554 19.000 -0.004 0.000 1.003 119 A HN -0.031 nan 8.150 nan 0.000 0.497 120 V N 3.065 123.011 119.914 0.053 0.000 2.614 120 V HA 0.245 4.338 4.120 -0.045 0.000 0.291 120 V C 0.123 176.336 176.094 0.198 0.000 1.049 120 V CA -0.175 62.199 62.300 0.123 0.000 1.038 120 V CB 0.985 32.800 31.823 -0.014 0.000 0.980 120 V HN 0.754 nan 8.190 nan 0.000 0.481 121 L N 6.470 127.891 121.223 0.331 0.000 2.305 121 L HA 0.666 4.979 4.340 -0.045 0.000 0.284 121 L C -0.858 176.213 176.870 0.335 0.000 1.013 121 L CA -0.235 54.764 54.840 0.265 0.000 0.819 121 L CB 1.352 43.529 42.059 0.197 0.000 1.227 121 L HN 0.612 nan 8.230 nan 0.000 0.417 122 L N 6.432 127.770 121.223 0.192 0.000 2.313 122 L HA 0.661 4.974 4.340 -0.045 0.000 0.283 122 L C -1.181 175.640 176.870 -0.081 0.000 1.013 122 L CA -0.283 54.588 54.840 0.051 0.000 0.816 122 L CB 1.852 43.883 42.059 -0.048 0.000 1.236 122 L HN 0.408 nan 8.230 nan 0.000 0.419 123 V N 5.923 125.801 119.914 -0.059 0.000 2.370 123 V HA 0.402 4.495 4.120 -0.045 0.000 0.283 123 V C -0.526 175.572 176.094 0.008 0.000 1.023 123 V CA -0.318 61.983 62.300 0.001 0.000 0.857 123 V CB 1.090 32.922 31.823 0.014 0.000 0.985 123 V HN 0.500 nan 8.190 nan 0.000 0.443 124 F N 3.373 123.377 119.950 0.091 0.000 2.391 124 F HA 0.594 5.094 4.527 -0.044 0.000 0.359 124 F C 0.748 176.575 175.800 0.045 0.000 1.122 124 F CA -1.080 56.954 58.000 0.058 0.000 1.120 124 F CB 1.400 40.419 39.000 0.031 0.000 1.142 124 F HN 0.526 nan 8.300 nan 0.000 0.483 125 A N 4.229 127.190 122.820 0.236 0.000 2.666 125 A HA 0.322 4.615 4.320 -0.045 0.000 0.312 125 A C 0.188 177.829 177.584 0.094 0.000 1.471 125 A CA -0.413 51.702 52.037 0.130 0.000 1.134 125 A CB -0.665 18.383 19.000 0.079 0.000 1.129 125 A HN 0.677 nan 8.150 nan 0.000 0.539 126 N N 1.318 120.061 118.700 0.072 0.000 2.463 126 N HA 0.296 5.009 4.740 -0.045 0.000 0.270 126 N C 0.015 175.528 175.510 0.005 0.000 1.205 126 N CA -0.079 52.978 53.050 0.013 0.000 0.974 126 N CB 0.316 38.794 38.487 -0.015 0.000 1.197 126 N HN 0.506 nan 8.380 nan 0.000 0.504 127 K N 0.051 120.443 120.400 -0.014 0.000 3.218 127 K HA -0.168 4.125 4.320 -0.045 0.000 0.276 127 K C -0.069 176.531 176.600 0.001 0.000 1.173 127 K CA 0.193 56.475 56.287 -0.008 0.000 0.812 127 K CB -1.226 31.271 32.500 -0.005 0.000 1.275 127 K HN 0.618 nan 8.250 nan 0.000 0.504 128 Q N 0.792 120.594 119.800 0.003 0.000 2.500 128 Q HA -0.124 4.189 4.340 -0.045 0.000 0.213 128 Q C 1.581 177.585 176.000 0.006 0.000 0.974 128 Q CA 1.675 57.484 55.803 0.009 0.000 0.918 128 Q CB 0.003 28.750 28.738 0.016 0.000 0.980 128 Q HN 0.632 nan 8.270 nan 0.000 0.505 129 D N -0.393 120.008 120.400 0.001 0.000 2.269 129 D HA -0.108 4.505 4.640 -0.045 0.000 0.208 129 D C 0.692 176.994 176.300 0.002 0.000 0.963 129 D CA 0.124 54.124 54.000 0.001 0.000 0.864 129 D CB -0.108 40.691 40.800 -0.002 0.000 0.936 129 D HN 0.187 nan 8.370 nan 0.000 0.505 130 L N 1.289 122.514 121.223 0.002 0.000 2.416 130 L HA 0.111 4.424 4.340 -0.045 0.000 0.272 130 L C -1.145 175.728 176.870 0.005 0.000 1.161 130 L CA -1.466 53.376 54.840 0.003 0.000 0.845 130 L CB 0.753 42.814 42.059 0.003 0.000 1.119 130 L HN -0.193 nan 8.230 nan 0.000 0.464 131 P HA -0.110 nan 4.420 nan 0.000 0.215 131 P C 0.328 177.631 177.300 0.006 0.000 1.153 131 P CA 1.389 64.492 63.100 0.005 0.000 0.853 131 P CB 0.158 31.860 31.700 0.004 0.000 0.788 132 N N -0.930 117.774 118.700 0.007 0.000 2.279 132 N HA 0.283 4.996 4.740 -0.045 0.000 0.226 132 N C -0.053 175.463 175.510 0.009 0.000 1.126 132 N CA -0.388 52.667 53.050 0.008 0.000 0.846 132 N CB 0.092 38.583 38.487 0.007 0.000 1.050 132 N HN 0.067 nan 8.380 nan 0.000 0.502 133 A N 0.804 123.630 122.820 0.010 0.000 2.462 133 A HA 0.217 4.511 4.320 -0.045 0.000 0.243 133 A C 0.515 178.107 177.584 0.013 0.000 1.076 133 A CA -0.161 51.883 52.037 0.012 0.000 0.773 133 A CB 0.131 19.139 19.000 0.012 0.000 1.010 133 A HN 0.256 nan 8.150 nan 0.000 0.493 134 M N 2.763 122.372 119.600 0.015 0.000 2.245 134 M HA 0.051 4.504 4.480 -0.045 0.000 0.344 134 M C 0.764 177.073 176.300 0.016 0.000 1.170 134 M CA -0.179 55.130 55.300 0.015 0.000 1.135 134 M CB 0.157 32.766 32.600 0.015 0.000 1.574 134 M HN 0.925 nan 8.290 nan 0.000 0.452 135 N N 2.380 121.089 118.700 0.015 0.000 2.379 135 N HA 0.323 5.036 4.740 -0.045 0.000 0.260 135 N C 0.542 176.060 175.510 0.014 0.000 1.254 135 N CA -0.095 52.964 53.050 0.015 0.000 0.958 135 N CB 0.280 38.776 38.487 0.015 0.000 1.208 135 N HN 0.668 nan 8.380 nan 0.000 0.532 136 A N -0.352 122.476 122.820 0.012 0.000 1.972 136 A HA 0.008 4.301 4.320 -0.045 0.000 0.219 136 A C 2.142 179.727 177.584 0.001 0.000 1.169 136 A CA 2.002 54.041 52.037 0.003 0.000 0.635 136 A CB -1.479 17.516 19.000 -0.009 0.000 0.810 136 A HN 0.869 nan 8.150 nan 0.000 0.446 137 A N -0.399 122.431 122.820 0.017 0.000 1.898 137 A HA -0.147 4.146 4.320 -0.045 0.000 0.216 137 A C 2.007 179.616 177.584 0.041 0.000 1.181 137 A CA 1.727 53.790 52.037 0.044 0.000 0.620 137 A CB -0.486 18.546 19.000 0.053 0.000 0.819 137 A HN 0.663 nan 8.150 nan 0.000 0.442 138 E N -0.174 120.040 120.200 0.024 0.000 2.051 138 E HA -0.173 4.150 4.350 -0.045 0.000 0.192 138 E C 1.860 178.461 176.600 0.002 0.000 0.991 138 E CA 1.327 57.737 56.400 0.017 0.000 0.799 138 E CB -0.154 29.555 29.700 0.014 0.000 0.748 138 E HN 0.500 nan 8.360 nan 0.000 0.449 139 I N 1.275 121.842 120.570 -0.005 0.000 2.163 139 I HA -0.262 3.881 4.170 -0.045 0.000 0.243 139 I C 2.374 178.448 176.117 -0.072 0.000 1.085 139 I CA 1.561 62.847 61.300 -0.023 0.000 1.347 139 I CB -1.550 36.446 38.000 -0.006 0.000 1.044 139 I HN 0.244 nan 8.210 nan 0.000 0.408 140 T N 0.834 115.333 114.554 -0.091 0.000 2.684 140 T HA -0.189 4.134 4.350 -0.045 0.000 0.267 140 T C 1.544 176.135 174.700 -0.183 0.000 1.036 140 T CA 1.720 63.691 62.100 -0.214 0.000 1.148 140 T CB -0.314 68.423 68.868 -0.219 0.000 0.863 140 T HN 0.293 nan 8.240 nan 0.000 0.436 141 D N 1.253 121.637 120.400 -0.027 0.000 2.092 141 D HA -0.067 4.546 4.640 -0.045 0.000 0.193 141 D C 2.090 178.378 176.300 -0.021 0.000 0.994 141 D CA 1.132 55.154 54.000 0.036 0.000 0.828 141 D CB -0.222 40.614 40.800 0.060 0.000 0.963 141 D HN 0.379 nan 8.370 nan 0.000 0.450 142 K N -0.011 120.371 120.400 -0.030 0.000 2.439 142 K HA 0.053 4.347 4.320 -0.045 0.000 0.197 142 K C 1.642 178.212 176.600 -0.050 0.000 1.041 142 K CA 0.231 56.500 56.287 -0.031 0.000 0.970 142 K CB 0.236 32.727 32.500 -0.015 0.000 0.773 142 K HN 0.192 nan 8.250 nan 0.000 0.479 143 L N -0.509 120.658 121.223 -0.093 0.000 2.640 143 L HA 0.169 4.482 4.340 -0.045 0.000 0.230 143 L C 0.877 177.715 176.870 -0.054 0.000 1.123 143 L CA -0.029 54.744 54.840 -0.113 0.000 0.900 143 L CB 0.424 42.353 42.059 -0.217 0.000 1.146 143 L HN 0.294 nan 8.230 nan 0.000 0.484 144 G N 0.631 109.372 108.800 -0.098 0.000 2.198 144 G HA2 -0.297 3.636 3.960 -0.045 0.000 0.260 144 G HA3 -0.297 3.636 3.960 -0.045 0.000 0.260 144 G C 0.851 175.634 174.900 -0.194 0.000 1.025 144 G CA 0.486 45.526 45.100 -0.100 0.000 0.769 144 G HN 0.335 nan 8.290 nan 0.000 0.507 145 L N -0.875 120.081 121.223 -0.446 0.000 2.083 145 L HA -0.074 4.239 4.340 -0.045 0.000 0.209 145 L C 2.586 179.026 176.870 -0.717 0.000 1.083 145 L CA 1.383 55.673 54.840 -0.917 0.000 0.752 145 L CB -0.501 40.602 42.059 -1.593 0.000 0.899 145 L HN 0.313 nan 8.230 nan 0.000 0.433 146 H N -0.711 118.216 119.070 -0.238 0.000 2.518 146 H HA -0.047 4.482 4.556 -0.045 0.000 0.289 146 H C 2.333 177.672 175.328 0.019 0.000 1.051 146 H CA 1.095 57.154 56.048 0.017 0.000 1.280 146 H CB 0.108 29.889 29.762 0.032 0.000 1.380 146 H HN 0.265 nan 8.280 nan 0.000 0.566 147 S N 0.233 115.957 115.700 0.041 0.000 2.558 147 S HA 0.110 4.553 4.470 -0.045 0.000 0.217 147 S C 0.947 175.559 174.600 0.019 0.000 0.975 147 S CA -0.198 58.016 58.200 0.022 0.000 0.912 147 S CB 0.195 63.377 63.200 -0.030 0.000 0.776 147 S HN 0.165 nan 8.310 nan 0.000 0.526 148 L N 1.655 122.876 121.223 -0.003 0.000 2.453 148 L HA 0.241 4.554 4.340 -0.045 0.000 0.272 148 L C 1.410 178.360 176.870 0.133 0.000 1.182 148 L CA 0.137 55.002 54.840 0.040 0.000 0.858 148 L CB 0.426 42.455 42.059 -0.050 0.000 1.120 148 L HN 0.083 nan 8.230 nan 0.000 0.474 149 R N 0.647 121.207 120.500 0.101 0.000 2.412 149 R HA 0.090 4.403 4.340 -0.045 0.000 0.212 149 R C 1.483 177.826 176.300 0.072 0.000 0.878 149 R CA 0.188 56.342 56.100 0.091 0.000 1.022 149 R CB 0.448 30.783 30.300 0.059 0.000 1.265 149 R HN 0.657 nan 8.270 nan 0.000 0.620 150 Q N -0.011 119.834 119.800 0.074 0.000 2.373 150 Q HA 0.104 4.417 4.340 -0.045 0.000 0.210 150 Q C 0.292 176.342 176.000 0.084 0.000 0.913 150 Q CA 0.054 55.895 55.803 0.063 0.000 0.911 150 Q CB 0.475 29.252 28.738 0.064 0.000 1.040 150 Q HN -0.124 nan 8.270 nan 0.000 0.521 151 R N 1.073 121.656 120.500 0.137 0.000 2.491 151 R HA 0.047 4.360 4.340 -0.045 0.000 0.283 151 R C -1.182 175.254 176.300 0.227 0.000 1.072 151 R CA 0.169 56.397 56.100 0.213 0.000 1.048 151 R CB 0.248 30.693 30.300 0.242 0.000 0.983 151 R HN 0.055 nan 8.270 nan 0.000 0.450 152 H N 4.757 123.963 119.070 0.226 0.000 2.723 152 H HA 0.240 4.772 4.556 -0.040 0.000 0.294 152 H C -0.702 174.903 175.328 0.461 0.000 1.079 152 H CA 0.395 56.600 56.048 0.263 0.000 1.411 152 H CB 0.325 30.196 29.762 0.182 0.000 1.439 152 H HN 0.538 nan 8.280 nan 0.000 0.474 153 W N 4.178 125.693 121.300 0.358 0.000 3.031 153 W HA 0.543 5.175 4.660 -0.046 0.000 0.337 153 W C -2.163 174.249 176.519 -0.178 0.000 1.187 153 W CA -1.227 56.215 57.345 0.162 0.000 1.166 153 W CB 1.052 30.515 29.460 0.005 0.000 1.437 153 W HN 0.467 nan 8.180 nan 0.000 0.551 154 Y N 2.318 122.345 120.300 -0.454 0.000 2.513 154 Y HA 0.617 5.141 4.550 -0.043 0.000 0.340 154 Y C -1.530 174.222 175.900 -0.247 0.000 1.055 154 Y CA -1.408 56.161 58.100 -0.885 0.000 1.020 154 Y CB 2.135 39.270 38.460 -2.207 0.000 1.301 154 Y HN 0.513 nan 8.280 nan 0.000 0.453 155 I N 4.851 125.174 120.570 -0.413 0.000 2.433 155 I HA 0.483 4.626 4.170 -0.045 0.000 0.292 155 I C -1.551 174.378 176.117 -0.314 0.000 1.001 155 I CA -0.579 60.602 61.300 -0.198 0.000 1.119 155 I CB 1.370 39.345 38.000 -0.041 0.000 1.289 155 I HN 0.732 nan 8.210 nan 0.000 0.438 156 Q N 5.200 124.997 119.800 -0.005 0.000 2.292 156 Q HA 0.420 4.733 4.340 -0.045 0.000 0.270 156 Q C -1.391 174.737 176.000 0.214 0.000 1.024 156 Q CA -0.429 55.468 55.803 0.157 0.000 0.768 156 Q CB 2.006 30.986 28.738 0.404 0.000 1.250 156 Q HN 0.680 nan 8.270 nan 0.000 0.447 157 S N 2.587 118.363 115.700 0.126 0.000 2.531 157 S HA 0.562 5.005 4.470 -0.045 0.000 0.279 157 S C -0.311 174.351 174.600 0.103 0.000 1.305 157 S CA 0.197 58.457 58.200 0.101 0.000 1.058 157 S CB 0.274 63.509 63.200 0.057 0.000 0.899 157 S HN 0.727 nan 8.310 nan 0.000 0.493 158 T N -0.810 113.776 114.554 0.052 0.000 2.896 158 T HA 0.539 4.862 4.350 -0.045 0.000 0.297 158 T C -0.856 173.816 174.700 -0.047 0.000 1.108 158 T CA -0.901 61.178 62.100 -0.035 0.000 1.004 158 T CB 1.299 70.030 68.868 -0.229 0.000 1.159 158 T HN 0.598 nan 8.240 nan 0.000 0.499 159 C N 2.354 121.620 119.300 -0.057 0.000 2.335 159 C HA 0.805 5.238 4.460 -0.045 0.000 0.318 159 C C 1.739 176.682 174.990 -0.079 0.000 1.150 159 C CA 0.057 59.044 59.018 -0.052 0.000 1.466 159 C CB -0.905 26.822 27.740 -0.022 0.000 2.024 159 C HN 1.150 nan 8.230 nan 0.000 0.429 160 A N 3.743 126.497 122.820 -0.111 0.000 1.972 160 A HA -0.082 4.211 4.320 -0.045 0.000 0.219 160 A C 2.167 179.711 177.584 -0.067 0.000 1.169 160 A CA 2.436 54.394 52.037 -0.132 0.000 0.635 160 A CB -0.722 18.189 19.000 -0.148 0.000 0.810 160 A HN 1.126 nan 8.150 nan 0.000 0.446 161 T N -1.898 112.632 114.554 -0.040 0.000 2.951 161 T HA -0.099 4.224 4.350 -0.045 0.000 0.268 161 T C 1.930 176.629 174.700 -0.001 0.000 1.073 161 T CA 1.743 63.835 62.100 -0.013 0.000 1.134 161 T CB -0.486 68.376 68.868 -0.010 0.000 0.884 161 T HN 0.662 nan 8.240 nan 0.000 0.479 162 S N 0.382 116.078 115.700 -0.006 0.000 2.470 162 S HA 0.468 4.911 4.470 -0.045 0.000 0.222 162 S C 2.051 176.662 174.600 0.017 0.000 1.024 162 S CA 0.585 58.787 58.200 0.005 0.000 0.931 162 S CB -0.358 62.843 63.200 0.003 0.000 0.791 162 S HN 1.155 nan 8.310 nan 0.000 0.513 163 G N 0.802 109.607 108.800 0.008 0.000 2.194 163 G HA2 -0.259 3.675 3.960 -0.045 0.000 0.236 163 G HA3 -0.259 3.675 3.960 -0.045 0.000 0.236 163 G C -0.119 174.815 174.900 0.057 0.000 0.987 163 G CA 0.156 45.283 45.100 0.045 0.000 0.635 163 G HN 0.725 nan 8.290 nan 0.000 0.520 164 E N 0.619 120.835 120.200 0.027 0.000 2.480 164 E HA 0.422 4.745 4.350 -0.045 0.000 0.258 164 E C 1.597 178.223 176.600 0.044 0.000 0.984 164 E CA 1.844 58.268 56.400 0.041 0.000 0.930 164 E CB -0.085 29.629 29.700 0.024 0.000 0.936 164 E HN 1.651 nan 8.360 nan 0.000 0.466 165 G N 3.802 112.665 108.800 0.104 0.000 2.268 165 G HA2 -0.333 3.600 3.960 -0.045 0.000 0.240 165 G HA3 -0.333 3.600 3.960 -0.045 0.000 0.240 165 G C 0.963 175.987 174.900 0.208 0.000 1.010 165 G CA 0.310 45.498 45.100 0.147 0.000 0.618 165 G HN 0.496 nan 8.290 nan 0.000 0.516 166 L N -0.765 120.535 121.223 0.128 0.000 2.012 166 L HA -0.082 4.231 4.340 -0.045 0.000 0.210 166 L C 2.422 179.553 176.870 0.435 0.000 1.073 166 L CA 2.253 57.167 54.840 0.124 0.000 0.748 166 L CB -0.666 41.371 42.059 -0.037 0.000 0.891 166 L HN 0.407 nan 8.230 nan 0.000 0.431 167 Y N 1.241 121.816 120.300 0.459 0.000 2.097 167 Y HA -0.339 4.186 4.550 -0.042 0.000 0.282 167 Y C 2.527 178.587 175.900 0.267 0.000 1.152 167 Y CA 2.056 60.402 58.100 0.410 0.000 1.136 167 Y CB -0.006 38.553 38.460 0.165 0.000 0.975 167 Y HN 0.148 nan 8.280 nan 0.000 0.498 168 E N -0.354 120.123 120.200 0.461 0.000 2.085 168 E HA -0.155 4.168 4.350 -0.045 0.000 0.194 168 E C 2.382 179.145 176.600 0.271 0.000 0.994 168 E CA 1.433 58.040 56.400 0.345 0.000 0.801 168 E CB -0.796 29.091 29.700 0.312 0.000 0.743 168 E HN 0.616 nan 8.360 nan 0.000 0.453 169 G N 0.166 109.191 108.800 0.375 0.000 2.394 169 G HA2 -0.171 3.762 3.960 -0.045 0.000 0.215 169 G HA3 -0.171 3.762 3.960 -0.045 0.000 0.215 169 G C 1.495 176.543 174.900 0.246 0.000 1.165 169 G CA 0.417 45.738 45.100 0.368 0.000 0.784 169 G HN 0.147 nan 8.290 nan 0.000 0.535 170 L N 0.435 121.807 121.223 0.248 0.000 2.141 170 L HA -0.016 4.297 4.340 -0.045 0.000 0.209 170 L C 2.490 179.263 176.870 -0.161 0.000 1.094 170 L CA 1.023 55.925 54.840 0.103 0.000 0.763 170 L CB -0.313 41.847 42.059 0.168 0.000 0.908 170 L HN 0.146 nan 8.230 nan 0.000 0.437 171 D N -0.194 120.082 120.400 -0.207 0.000 2.104 171 D HA -0.274 4.339 4.640 -0.045 0.000 0.194 171 D C 1.957 178.162 176.300 -0.158 0.000 0.994 171 D CA 1.326 55.169 54.000 -0.262 0.000 0.830 171 D CB -0.157 40.530 40.800 -0.188 0.000 0.959 171 D HN 0.347 nan 8.370 nan 0.000 0.452 172 W N 0.602 121.741 121.300 -0.269 0.000 2.335 172 W HA -0.188 4.451 4.660 -0.036 0.000 0.311 172 W C 2.163 178.528 176.519 -0.257 0.000 1.213 172 W CA 1.554 58.686 57.345 -0.355 0.000 1.274 172 W CB -0.678 28.354 29.460 -0.714 0.000 1.148 172 W HN 0.120 nan 8.180 nan 0.000 0.498 173 L N 1.429 122.646 121.223 -0.010 0.000 1.994 173 L HA -0.217 4.096 4.340 -0.045 0.000 0.208 173 L C 2.798 179.499 176.870 -0.280 0.000 1.071 173 L CA 3.068 57.831 54.840 -0.129 0.000 0.745 173 L CB -1.451 40.693 42.059 0.142 0.000 0.892 173 L HN 0.159 nan 8.230 nan 0.000 0.431 174 S N -1.016 114.524 115.700 -0.268 0.000 2.368 174 S HA -0.242 4.201 4.470 -0.045 0.000 0.225 174 S C 2.003 176.430 174.600 -0.288 0.000 1.030 174 S CA 1.307 59.333 58.200 -0.290 0.000 0.999 174 S CB -1.250 61.626 63.200 -0.540 0.000 0.844 174 S HN 0.687 nan 8.310 nan 0.000 0.459 175 N N 2.131 120.627 118.700 -0.340 0.000 2.166 175 N HA -0.159 4.555 4.740 -0.045 0.000 0.186 175 N C 1.587 176.860 175.510 -0.396 0.000 1.019 175 N CA 1.366 54.221 53.050 -0.323 0.000 0.856 175 N CB -0.427 37.875 38.487 -0.309 0.000 0.993 175 N HN 0.502 nan 8.380 nan 0.000 0.426 176 N N 0.727 119.066 118.700 -0.602 0.000 2.188 176 N HA -0.055 4.658 4.740 -0.045 0.000 0.184 176 N C 1.989 177.243 175.510 -0.425 0.000 1.018 176 N CA 0.748 53.411 53.050 -0.645 0.000 0.858 176 N CB 0.026 37.858 38.487 -1.093 0.000 0.989 176 N HN 0.342 nan 8.380 nan 0.000 0.426 177 I N 1.373 121.745 120.570 -0.330 0.000 2.202 177 I HA -0.191 3.952 4.170 -0.045 0.000 0.242 177 I C 2.498 178.507 176.117 -0.181 0.000 1.091 177 I CA 0.709 61.884 61.300 -0.209 0.000 1.368 177 I CB -0.348 37.577 38.000 -0.125 0.000 1.058 177 I HN 0.029 nan 8.210 nan 0.000 0.410 178 A N 0.912 123.627 122.820 -0.175 0.000 1.978 178 A HA -0.248 4.045 4.320 -0.045 0.000 0.220 178 A C 2.458 179.954 177.584 -0.146 0.000 1.170 178 A CA 2.287 54.238 52.037 -0.142 0.000 0.636 178 A CB -0.840 18.088 19.000 -0.121 0.000 0.810 178 A HN 0.559 nan 8.150 nan 0.000 0.448 179 S N -0.499 115.097 115.700 -0.174 0.000 2.481 179 S HA 0.001 4.445 4.470 -0.045 0.000 0.231 179 S C 0.995 175.512 174.600 -0.138 0.000 0.996 179 S CA 0.469 58.577 58.200 -0.154 0.000 0.942 179 S CB -0.209 62.882 63.200 -0.181 0.000 0.768 179 S HN 0.572 nan 8.310 nan 0.000 0.520 180 K N 0.000 120.311 120.400 -0.149 0.000 2.780 180 K HA 0.000 4.293 4.320 -0.045 0.000 0.191 180 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 180 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543