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 2ogi_1_A DATA FIRST_RESID 3 DATA SEQUENCE YKDYTGLDRT ELLSKVRHXX SDKRFNHVLG VERAAIELAE RYGYDKEKAG DATA SEQUENCE LAALLHDYAK ELSDDEFLRL IDKYQPDPDL KKWGNNIWHG LVGIYKIQED DATA SEQUENCE LAIKDQDILA AIAKHTVGSA QXSTLDKIVY VADYIEHNRD FPGVEEAREL DATA SEQUENCE AKVDLNKAVA YETARTVAFL ASKAQPIYPK TIETYNAYIP YLD 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.993 175.900 0.155 0.000 1.272 3 Y CA 0.000 58.215 58.100 0.191 0.000 1.940 3 Y CB 0.000 38.533 38.460 0.122 0.000 1.050 4 K N 1.196 121.720 120.400 0.207 0.000 2.103 4 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 4 K C 1.075 177.712 176.600 0.062 0.000 1.048 4 K CA 2.092 58.447 56.287 0.114 0.000 0.930 4 K CB 0.043 32.577 32.500 0.056 0.000 0.716 4 K HN 0.100 nan 8.250 nan 0.000 0.444 5 D N -0.375 120.028 120.400 0.006 0.000 2.133 5 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 5 D C 1.648 177.821 176.300 -0.212 0.000 0.997 5 D CA 1.412 55.322 54.000 -0.150 0.000 0.840 5 D CB -0.190 40.440 40.800 -0.283 0.000 0.947 5 D HN 0.335 nan 8.370 nan 0.000 0.452 6 Y N -0.055 120.281 120.300 0.059 0.000 2.365 6 Y HA -0.027 4.522 4.550 -0.002 0.000 0.293 6 Y C 2.550 178.462 175.900 0.020 0.000 1.119 6 Y CA 1.352 59.471 58.100 0.032 0.000 1.203 6 Y CB -0.145 38.327 38.460 0.020 0.000 1.026 6 Y HN 0.055 nan 8.280 nan 0.000 0.549 7 T N -5.471 109.191 114.554 0.181 0.000 2.971 7 T HA 0.362 4.711 4.350 -0.001 0.000 0.252 7 T C 1.817 176.563 174.700 0.076 0.000 1.022 7 T CA 0.466 62.634 62.100 0.114 0.000 0.980 7 T CB 0.146 69.086 68.868 0.120 0.000 1.044 7 T HN 0.360 nan 8.240 nan 0.000 0.501 8 G N 1.525 110.365 108.800 0.066 0.000 2.168 8 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.263 8 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.263 8 G C -0.111 174.821 174.900 0.053 0.000 0.977 8 G CA 0.647 45.775 45.100 0.046 0.000 0.659 8 G HN 0.674 nan 8.290 nan 0.000 0.533 9 L N 0.745 122.014 121.223 0.076 0.000 2.354 9 L HA 0.443 4.782 4.340 -0.001 0.000 0.269 9 L C 0.100 177.023 176.870 0.087 0.000 1.005 9 L CA -0.985 53.901 54.840 0.076 0.000 0.819 9 L CB 1.841 43.950 42.059 0.083 0.000 1.311 9 L HN 0.164 nan 8.230 nan 0.000 0.423 10 D N -0.577 119.863 120.400 0.066 0.000 2.357 10 D HA 0.059 4.698 4.640 -0.001 0.000 0.242 10 D C 0.879 177.228 176.300 0.081 0.000 1.153 10 D CA -0.545 53.489 54.000 0.057 0.000 0.918 10 D CB 1.615 42.437 40.800 0.035 0.000 1.181 10 D HN 0.654 nan 8.370 nan 0.000 0.435 11 R N -0.328 120.210 120.500 0.064 0.000 2.170 11 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 11 R C 2.276 178.631 176.300 0.092 0.000 1.145 11 R CA 1.817 57.973 56.100 0.092 0.000 0.984 11 R CB -0.625 29.679 30.300 0.007 0.000 0.869 11 R HN 0.530 nan 8.270 nan 0.000 0.455 12 T N -0.108 114.482 114.554 0.060 0.000 2.777 12 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 12 T C 1.462 176.192 174.700 0.050 0.000 1.040 12 T CA 1.458 63.589 62.100 0.052 0.000 1.141 12 T CB -0.070 68.818 68.868 0.033 0.000 0.868 12 T HN 0.416 nan 8.240 nan 0.000 0.444 13 E N 0.039 120.273 120.200 0.056 0.000 2.107 13 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 13 E C 2.114 178.757 176.600 0.071 0.000 0.982 13 E CA 0.493 56.927 56.400 0.056 0.000 0.809 13 E CB -0.085 29.650 29.700 0.059 0.000 0.756 13 E HN 0.212 nan 8.360 nan 0.000 0.459 14 L N 0.970 122.253 121.223 0.101 0.000 2.017 14 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 14 L C 2.172 179.128 176.870 0.144 0.000 1.073 14 L CA 1.562 56.482 54.840 0.134 0.000 0.745 14 L CB -0.465 41.700 42.059 0.178 0.000 0.894 14 L HN 0.230 nan 8.230 nan 0.000 0.432 15 L N -1.554 119.757 121.223 0.147 0.000 2.079 15 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 15 L C 2.700 179.558 176.870 -0.019 0.000 1.081 15 L CA 1.523 56.472 54.840 0.181 0.000 0.752 15 L CB -0.818 41.370 42.059 0.215 0.000 0.896 15 L HN 0.366 nan 8.230 nan 0.000 0.433 16 S N -0.060 115.585 115.700 -0.092 0.000 2.359 16 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 16 S C 2.035 176.446 174.600 -0.315 0.000 1.035 16 S CA 1.439 59.458 58.200 -0.303 0.000 1.018 16 S CB -0.019 63.098 63.200 -0.139 0.000 0.876 16 S HN 0.324 nan 8.310 nan 0.000 0.448 17 K N 0.184 120.568 120.400 -0.028 0.000 2.057 17 K HA -0.038 4.281 4.320 -0.001 0.000 0.207 17 K C 2.092 178.748 176.600 0.093 0.000 1.049 17 K CA 1.475 57.822 56.287 0.099 0.000 0.931 17 K CB -0.381 32.233 32.500 0.189 0.000 0.714 17 K HN 0.277 nan 8.250 nan 0.000 0.440 18 V N 1.377 121.365 119.914 0.124 0.000 2.270 18 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 18 V C 2.420 178.505 176.094 -0.016 0.000 1.043 18 V CA 1.811 64.209 62.300 0.163 0.000 1.014 18 V CB -0.504 31.519 31.823 0.332 0.000 0.645 18 V HN 0.338 nan 8.190 nan 0.000 0.447 19 R N -0.655 119.700 120.500 -0.242 0.000 2.127 19 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 19 R C 1.224 177.359 176.300 -0.274 0.000 1.134 19 R CA 1.165 56.904 56.100 -0.602 0.000 0.975 19 R CB -0.309 29.212 30.300 -1.298 0.000 0.865 19 R HN 0.654 nan 8.270 nan 0.000 0.447 24 D N 1.300 121.742 120.400 0.070 0.000 2.092 24 D HA -0.129 4.510 4.640 -0.001 0.000 0.193 24 D C 2.047 178.433 176.300 0.143 0.000 0.994 24 D CA 1.966 56.034 54.000 0.112 0.000 0.828 24 D CB -0.251 40.594 40.800 0.076 0.000 0.963 24 D HN 0.500 nan 8.370 nan 0.000 0.450 25 K N 0.857 121.310 120.400 0.089 0.000 2.063 25 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 25 K C 2.191 178.846 176.600 0.092 0.000 1.048 25 K CA 1.301 57.630 56.287 0.070 0.000 0.928 25 K CB -0.285 32.234 32.500 0.032 0.000 0.713 25 K HN 0.138 nan 8.250 nan 0.000 0.442 26 R N -1.627 118.933 120.500 0.100 0.000 2.090 26 R HA 0.044 4.383 4.340 -0.001 0.000 0.228 26 R C 2.297 178.710 176.300 0.189 0.000 1.110 26 R CA 1.702 57.876 56.100 0.123 0.000 0.973 26 R CB -0.440 29.906 30.300 0.076 0.000 0.869 26 R HN 0.498 nan 8.270 nan 0.000 0.440 27 F N 1.699 121.674 119.950 0.042 0.000 2.186 27 F HA -0.148 4.377 4.527 -0.004 0.000 0.299 27 F C 1.685 177.510 175.800 0.043 0.000 1.090 27 F CA 1.371 59.389 58.000 0.031 0.000 1.307 27 F CB -0.177 38.828 39.000 0.009 0.000 1.019 27 F HN 0.031 nan 8.300 nan 0.000 0.489 28 N N -0.259 118.468 118.700 0.045 0.000 2.166 28 N HA -0.246 4.494 4.740 -0.001 0.000 0.186 28 N C 1.825 177.287 175.510 -0.081 0.000 1.019 28 N CA 1.612 54.631 53.050 -0.052 0.000 0.856 28 N CB -0.858 37.650 38.487 0.036 0.000 0.993 28 N HN 0.512 nan 8.380 nan 0.000 0.426 29 H N 0.853 119.866 119.070 -0.094 0.000 2.319 29 H HA 0.011 4.566 4.556 -0.000 0.000 0.299 29 H C 1.904 177.194 175.328 -0.064 0.000 1.092 29 H CA 1.561 57.561 56.048 -0.080 0.000 1.302 29 H CB -0.339 29.406 29.762 -0.028 0.000 1.373 29 H HN -0.094 nan 8.280 nan 0.000 0.497 30 V N 0.684 120.456 119.914 -0.237 0.000 2.407 30 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 30 V C 2.719 178.641 176.094 -0.287 0.000 1.055 30 V CA 1.767 63.910 62.300 -0.261 0.000 1.049 30 V CB -0.582 31.156 31.823 -0.142 0.000 0.662 30 V HN 0.427 nan 8.190 nan 0.000 0.455 31 L N 0.084 121.077 121.223 -0.382 0.000 2.046 31 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 31 L C 2.641 179.434 176.870 -0.129 0.000 1.077 31 L CA 1.800 56.471 54.840 -0.281 0.000 0.747 31 L CB -1.167 40.700 42.059 -0.321 0.000 0.896 31 L HN 0.466 nan 8.230 nan 0.000 0.432 32 G N -0.455 108.267 108.800 -0.130 0.000 2.418 32 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 32 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 32 G C 1.586 176.434 174.900 -0.087 0.000 1.158 32 G CA 0.887 45.955 45.100 -0.054 0.000 0.771 32 G HN 0.198 nan 8.290 nan 0.000 0.545 33 V N 0.656 120.434 119.914 -0.227 0.000 2.343 33 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 33 V C 2.555 178.567 176.094 -0.137 0.000 1.051 33 V CA 2.201 64.363 62.300 -0.230 0.000 1.036 33 V CB -0.401 31.172 31.823 -0.416 0.000 0.654 33 V HN 0.562 nan 8.190 nan 0.000 0.451 34 E N 0.467 120.606 120.200 -0.102 0.000 2.058 34 E HA -0.298 4.051 4.350 -0.001 0.000 0.194 34 E C 2.473 179.074 176.600 0.001 0.000 0.997 34 E CA 1.718 58.098 56.400 -0.033 0.000 0.801 34 E CB -0.142 29.555 29.700 -0.005 0.000 0.746 34 E HN 0.498 nan 8.360 nan 0.000 0.450 35 R N 0.082 120.585 120.500 0.004 0.000 2.083 35 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 35 R C 2.254 178.567 176.300 0.022 0.000 1.137 35 R CA 1.588 57.701 56.100 0.022 0.000 0.951 35 R CB -0.368 29.954 30.300 0.038 0.000 0.851 35 R HN 0.210 nan 8.270 nan 0.000 0.434 36 A N 0.520 123.353 122.820 0.021 0.000 1.933 36 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 36 A C 2.341 179.934 177.584 0.015 0.000 1.175 36 A CA 1.611 53.661 52.037 0.022 0.000 0.628 36 A CB -0.697 18.314 19.000 0.018 0.000 0.814 36 A HN 0.569 nan 8.150 nan 0.000 0.444 37 A N -0.085 122.731 122.820 -0.007 0.000 1.898 37 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 37 A C 2.092 179.701 177.584 0.041 0.000 1.181 37 A CA 1.427 53.463 52.037 -0.003 0.000 0.620 37 A CB -0.569 18.407 19.000 -0.040 0.000 0.819 37 A HN 0.489 nan 8.150 nan 0.000 0.442 38 I N -0.402 120.196 120.570 0.048 0.000 2.226 38 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 38 I C 2.453 178.603 176.117 0.054 0.000 1.100 38 I CA 1.583 62.923 61.300 0.066 0.000 1.374 38 I CB -0.437 37.601 38.000 0.063 0.000 1.057 38 I HN 0.415 nan 8.210 nan 0.000 0.413 39 E N 0.844 121.066 120.200 0.038 0.000 2.058 39 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 39 E C 2.311 178.936 176.600 0.042 0.000 0.997 39 E CA 1.227 57.643 56.400 0.026 0.000 0.801 39 E CB -0.145 29.564 29.700 0.017 0.000 0.746 39 E HN 0.449 nan 8.360 nan 0.000 0.450 40 L N 0.441 121.712 121.223 0.079 0.000 2.083 40 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 40 L C 2.556 179.546 176.870 0.201 0.000 1.083 40 L CA 0.919 55.857 54.840 0.164 0.000 0.752 40 L CB -0.450 41.703 42.059 0.157 0.000 0.899 40 L HN 0.167 nan 8.230 nan 0.000 0.433 41 A N -0.041 122.872 122.820 0.155 0.000 1.877 41 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 41 A C 2.173 179.845 177.584 0.146 0.000 1.186 41 A CA 1.883 54.045 52.037 0.208 0.000 0.620 41 A CB -0.486 18.652 19.000 0.229 0.000 0.822 41 A HN 0.389 nan 8.150 nan 0.000 0.443 42 E N -0.055 120.190 120.200 0.076 0.000 2.038 42 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 42 E C 2.199 178.782 176.600 -0.029 0.000 1.000 42 E CA 1.818 58.232 56.400 0.023 0.000 0.803 42 E CB -0.228 29.473 29.700 0.002 0.000 0.750 42 E HN 0.563 nan 8.360 nan 0.000 0.448 43 R N -1.419 119.024 120.500 -0.095 0.000 2.096 43 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 43 R C 0.970 177.006 176.300 -0.440 0.000 1.127 43 R CA 1.456 57.364 56.100 -0.319 0.000 0.968 43 R CB -0.130 29.863 30.300 -0.512 0.000 0.861 43 R HN 0.284 nan 8.270 nan 0.000 0.440 44 Y N -0.891 119.435 120.300 0.042 0.000 2.555 44 Y HA 0.330 4.880 4.550 -0.001 0.000 0.259 44 Y C 0.968 176.917 175.900 0.082 0.000 1.179 44 Y CA 0.108 58.237 58.100 0.049 0.000 1.230 44 Y CB 1.158 39.638 38.460 0.032 0.000 1.146 44 Y HN 0.312 nan 8.280 nan 0.000 0.526 45 G N 0.023 108.914 108.800 0.152 0.000 2.176 45 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.252 45 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.252 45 G C -0.333 174.658 174.900 0.151 0.000 1.024 45 G CA 0.033 45.204 45.100 0.119 0.000 0.755 45 G HN 0.405 nan 8.290 nan 0.000 0.507 46 Y N 0.655 120.996 120.300 0.070 0.000 2.457 46 Y HA 0.532 5.081 4.550 -0.001 0.000 0.333 46 Y C 0.486 176.415 175.900 0.048 0.000 1.119 46 Y CA -1.144 56.990 58.100 0.057 0.000 1.143 46 Y CB 1.337 39.832 38.460 0.059 0.000 1.230 46 Y HN 0.154 nan 8.280 nan 0.000 0.469 47 D N 4.164 124.199 120.400 -0.607 0.000 2.554 47 D HA -0.086 4.554 4.640 -0.001 0.000 0.251 47 D C 0.465 176.773 176.300 0.014 0.000 1.213 47 D CA 0.749 54.572 54.000 -0.296 0.000 0.900 47 D CB 0.802 41.345 40.800 -0.428 0.000 1.135 47 D HN 0.719 nan 8.370 nan 0.000 0.522 48 K N 1.856 122.297 120.400 0.068 0.000 2.148 48 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 48 K C 2.050 178.752 176.600 0.169 0.000 1.050 48 K CA 0.932 57.294 56.287 0.126 0.000 0.942 48 K CB 0.230 32.782 32.500 0.087 0.000 0.724 48 K HN 0.271 nan 8.250 nan 0.000 0.446 49 E N 0.913 121.220 120.200 0.178 0.000 2.072 49 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 49 E C 1.843 178.557 176.600 0.189 0.000 0.985 49 E CA 1.149 57.735 56.400 0.311 0.000 0.801 49 E CB -0.124 29.775 29.700 0.331 0.000 0.750 49 E HN 0.346 nan 8.360 nan 0.000 0.452 50 K N 0.075 120.514 120.400 0.064 0.000 2.057 50 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 50 K C 2.423 179.005 176.600 -0.031 0.000 1.049 50 K CA 1.110 57.333 56.287 -0.106 0.000 0.931 50 K CB -0.313 32.205 32.500 0.029 0.000 0.714 50 K HN 0.252 nan 8.250 nan 0.000 0.440 51 A N 0.892 123.791 122.820 0.133 0.000 1.877 51 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 51 A C 2.383 179.962 177.584 -0.008 0.000 1.186 51 A CA 2.034 54.117 52.037 0.075 0.000 0.620 51 A CB -1.195 17.895 19.000 0.150 0.000 0.822 51 A HN 0.450 nan 8.150 nan 0.000 0.443 52 G N -0.578 108.253 108.800 0.052 0.000 2.408 52 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.217 52 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.217 52 G C 1.473 176.252 174.900 -0.202 0.000 1.150 52 G CA 1.121 46.260 45.100 0.065 0.000 0.776 52 G HN 0.448 nan 8.290 nan 0.000 0.542 53 L N 1.443 122.321 121.223 -0.576 0.000 2.027 53 L HA 0.215 4.554 4.340 -0.001 0.000 0.206 53 L C 3.057 179.683 176.870 -0.407 0.000 1.074 53 L CA 2.098 56.412 54.840 -0.877 0.000 0.745 53 L CB -0.862 40.594 42.059 -1.005 0.000 0.898 53 L HN 0.221 nan 8.230 nan 0.000 0.433 54 A N -0.370 122.280 122.820 -0.285 0.000 1.908 54 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 54 A C 2.446 179.964 177.584 -0.110 0.000 1.181 54 A CA 2.087 54.019 52.037 -0.175 0.000 0.627 54 A CB -1.236 17.678 19.000 -0.143 0.000 0.818 54 A HN 0.591 nan 8.150 nan 0.000 0.445 55 A N -0.876 121.872 122.820 -0.120 0.000 1.930 55 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 55 A C 2.096 179.699 177.584 0.032 0.000 1.175 55 A CA 1.659 53.638 52.037 -0.098 0.000 0.627 55 A CB -0.527 18.396 19.000 -0.128 0.000 0.815 55 A HN 0.626 nan 8.150 nan 0.000 0.443 56 L N -0.496 120.702 121.223 -0.042 0.000 2.141 56 L HA -0.000 4.339 4.340 -0.001 0.000 0.209 56 L C 1.970 178.862 176.870 0.037 0.000 1.094 56 L CA 1.543 56.379 54.840 -0.006 0.000 0.763 56 L CB -0.269 41.774 42.059 -0.028 0.000 0.908 56 L HN 0.391 nan 8.230 nan 0.000 0.437 57 L N -0.827 120.395 121.223 -0.002 0.000 2.529 57 L HA -0.039 4.301 4.340 -0.001 0.000 0.223 57 L C 2.424 179.296 176.870 0.002 0.000 1.113 57 L CA 0.377 55.226 54.840 0.015 0.000 0.861 57 L CB -0.849 41.158 42.059 -0.087 0.000 1.012 57 L HN 0.491 nan 8.230 nan 0.000 0.461 58 H N -0.764 118.242 119.070 -0.106 0.000 2.421 58 H HA -0.150 4.404 4.556 -0.002 0.000 0.298 58 H C 0.344 175.564 175.328 -0.179 0.000 1.087 58 H CA 1.244 57.145 56.048 -0.246 0.000 1.330 58 H CB -0.085 29.412 29.762 -0.442 0.000 1.388 58 H HN 0.228 nan 8.280 nan 0.000 0.526 59 D N -0.067 119.862 120.400 -0.785 0.000 2.525 59 D HA 0.026 4.666 4.640 -0.001 0.000 0.229 59 D C 1.248 177.556 176.300 0.013 0.000 1.202 59 D CA -0.364 53.456 54.000 -0.301 0.000 0.828 59 D CB -0.542 40.003 40.800 -0.425 0.000 1.008 59 D HN 0.338 nan 8.370 nan 0.000 0.493 60 Y N 1.611 121.882 120.300 -0.049 0.000 2.193 60 Y HA -0.257 4.292 4.550 -0.002 0.000 0.285 60 Y C 1.874 177.821 175.900 0.079 0.000 1.166 60 Y CA 1.854 59.969 58.100 0.024 0.000 1.181 60 Y CB 0.281 38.754 38.460 0.021 0.000 0.976 60 Y HN 0.063 nan 8.280 nan 0.000 0.520 61 A N -1.043 121.962 122.820 0.309 0.000 2.379 61 A HA 0.139 4.458 4.320 -0.001 0.000 0.236 61 A C 1.761 179.561 177.584 0.359 0.000 1.272 61 A CA 0.277 52.495 52.037 0.302 0.000 0.886 61 A CB -0.392 18.883 19.000 0.459 0.000 0.962 61 A HN 0.310 nan 8.150 nan 0.000 0.504 62 K N 1.303 121.835 120.400 0.219 0.000 2.103 62 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 62 K C 1.074 177.739 176.600 0.109 0.000 1.048 62 K CA 2.020 58.353 56.287 0.076 0.000 0.930 62 K CB -0.123 32.324 32.500 -0.089 0.000 0.716 62 K HN 0.589 nan 8.250 nan 0.000 0.444 63 E N 0.160 120.406 120.200 0.076 0.000 2.499 63 E HA 0.109 4.458 4.350 -0.001 0.000 0.199 63 E C -0.321 176.300 176.600 0.035 0.000 1.016 63 E CA -0.310 56.123 56.400 0.054 0.000 0.933 63 E CB 0.219 29.922 29.700 0.005 0.000 1.050 63 E HN 0.201 nan 8.360 nan 0.000 0.462 64 L N 1.933 123.157 121.223 0.001 0.000 2.482 64 L HA 0.031 4.370 4.340 -0.001 0.000 0.273 64 L C 1.085 177.916 176.870 -0.066 0.000 1.228 64 L CA 0.011 54.726 54.840 -0.208 0.000 0.827 64 L CB 0.269 41.864 42.059 -0.772 0.000 1.099 64 L HN 0.125 nan 8.230 nan 0.000 0.494 65 S N -0.325 115.330 115.700 -0.076 0.000 2.632 65 S HA 0.112 4.582 4.470 -0.001 0.000 0.267 65 S C 0.539 175.264 174.600 0.209 0.000 1.276 65 S CA -0.790 57.459 58.200 0.081 0.000 0.998 65 S CB 1.412 64.636 63.200 0.040 0.000 0.953 65 S HN 0.569 nan 8.310 nan 0.000 0.547 66 D N 1.096 121.701 120.400 0.342 0.000 2.116 66 D HA -0.111 4.529 4.640 -0.001 0.000 0.193 66 D C 1.317 177.758 176.300 0.235 0.000 0.998 66 D CA 1.630 55.921 54.000 0.485 0.000 0.836 66 D CB -0.471 40.592 40.800 0.439 0.000 0.951 66 D HN 0.636 nan 8.370 nan 0.000 0.449 67 D N 0.093 120.569 120.400 0.126 0.000 2.149 67 D HA -0.133 4.506 4.640 -0.001 0.000 0.198 67 D C 2.242 178.536 176.300 -0.010 0.000 0.990 67 D CA 1.811 55.838 54.000 0.045 0.000 0.839 67 D CB -0.416 40.403 40.800 0.033 0.000 0.948 67 D HN 0.505 nan 8.370 nan 0.000 0.460 68 E N 0.335 120.506 120.200 -0.047 0.000 2.077 68 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 68 E C 1.927 178.434 176.600 -0.156 0.000 0.989 68 E CA 0.781 57.104 56.400 -0.128 0.000 0.800 68 E CB -1.131 28.444 29.700 -0.209 0.000 0.746 68 E HN 0.253 nan 8.360 nan 0.000 0.452 69 F N 0.543 120.456 119.950 -0.062 0.000 2.134 69 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 69 F C 2.380 177.943 175.800 -0.395 0.000 1.097 69 F CA 1.114 58.983 58.000 -0.219 0.000 1.264 69 F CB -0.398 38.410 39.000 -0.319 0.000 1.001 69 F HN 0.099 nan 8.300 nan 0.000 0.479 70 L N -0.079 121.028 121.223 -0.193 0.000 2.131 70 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 70 L C 2.577 179.381 176.870 -0.110 0.000 1.092 70 L CA 1.567 56.285 54.840 -0.205 0.000 0.759 70 L CB -0.600 41.392 42.059 -0.111 0.000 0.903 70 L HN 0.151 nan 8.230 nan 0.000 0.435 71 R N 0.609 121.064 120.500 -0.074 0.000 2.090 71 R HA -0.099 4.240 4.340 -0.001 0.000 0.228 71 R C 2.073 178.334 176.300 -0.065 0.000 1.110 71 R CA 1.176 57.236 56.100 -0.068 0.000 0.973 71 R CB -0.584 29.682 30.300 -0.057 0.000 0.869 71 R HN 0.230 nan 8.270 nan 0.000 0.440 72 L N 0.509 121.733 121.223 0.002 0.000 2.056 72 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 72 L C 2.498 179.410 176.870 0.071 0.000 1.078 72 L CA 1.171 56.085 54.840 0.123 0.000 0.749 72 L CB -0.402 41.817 42.059 0.266 0.000 0.901 72 L HN 0.185 nan 8.230 nan 0.000 0.433 73 I N 0.011 120.581 120.570 0.000 0.000 2.118 73 I HA -0.345 3.824 4.170 -0.001 0.000 0.241 73 I C 2.143 178.223 176.117 -0.062 0.000 1.070 73 I CA 1.463 62.744 61.300 -0.032 0.000 1.327 73 I CB -0.393 37.536 38.000 -0.118 0.000 1.034 73 I HN 0.269 nan 8.210 nan 0.000 0.405 74 D N 0.475 120.822 120.400 -0.088 0.000 2.144 74 D HA -0.201 4.438 4.640 -0.001 0.000 0.199 74 D C 2.100 178.304 176.300 -0.161 0.000 0.984 74 D CA 1.201 55.142 54.000 -0.099 0.000 0.834 74 D CB -0.159 40.587 40.800 -0.090 0.000 0.955 74 D HN 0.301 nan 8.370 nan 0.000 0.465 75 K N -0.978 119.266 120.400 -0.260 0.000 2.116 75 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 75 K C 1.145 177.397 176.600 -0.581 0.000 1.052 75 K CA 0.946 56.940 56.287 -0.489 0.000 0.952 75 K CB 0.174 32.213 32.500 -0.768 0.000 0.729 75 K HN 0.139 nan 8.250 nan 0.000 0.446 76 Y N -1.156 118.971 120.300 -0.289 0.000 2.467 76 Y HA 0.283 4.833 4.550 -0.001 0.000 0.259 76 Y C 0.265 175.929 175.900 -0.393 0.000 1.084 76 Y CA -0.303 57.498 58.100 -0.497 0.000 1.275 76 Y CB 1.035 38.806 38.460 -1.149 0.000 1.208 76 Y HN -0.022 nan 8.280 nan 0.000 0.511 77 Q N 1.348 121.099 119.800 -0.083 0.000 3.966 77 Q HA 0.219 4.558 4.340 -0.001 0.000 0.198 77 Q C -2.870 173.155 176.000 0.042 0.000 0.872 77 Q CA -1.547 54.274 55.803 0.031 0.000 0.767 77 Q CB 1.197 30.036 28.738 0.167 0.000 1.516 77 Q HN -0.065 nan 8.270 nan 0.000 0.434 78 P HA 0.135 nan 4.420 nan 0.000 0.237 78 P C -0.985 176.344 177.300 0.049 0.000 1.788 78 P CA -0.019 63.091 63.100 0.017 0.000 1.061 78 P CB 0.040 31.735 31.700 -0.009 0.000 1.967 79 D N 3.052 123.500 120.400 0.081 0.000 2.274 79 D HA 0.164 4.803 4.640 -0.001 0.000 0.239 79 D C -1.403 174.973 176.300 0.127 0.000 1.104 79 D CA -1.752 52.312 54.000 0.106 0.000 0.840 79 D CB 1.391 42.272 40.800 0.134 0.000 1.100 79 D HN 0.062 nan 8.370 nan 0.000 0.477 80 P HA -0.128 nan 4.420 nan 0.000 0.215 80 P C 0.839 178.235 177.300 0.160 0.000 1.157 80 P CA 0.969 64.135 63.100 0.110 0.000 0.868 80 P CB 0.478 32.227 31.700 0.081 0.000 0.788 81 D N -0.889 119.625 120.400 0.190 0.000 2.144 81 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 81 D C 1.893 178.462 176.300 0.448 0.000 0.984 81 D CA 0.839 55.001 54.000 0.271 0.000 0.834 81 D CB -0.603 40.359 40.800 0.271 0.000 0.955 81 D HN 0.054 nan 8.370 nan 0.000 0.465 82 L N 1.430 122.906 121.223 0.420 0.000 2.127 82 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 82 L C 1.825 179.105 176.870 0.684 0.000 1.089 82 L CA 1.668 56.836 54.840 0.546 0.000 0.757 82 L CB -0.248 42.019 42.059 0.348 0.000 0.899 82 L HN -0.148 nan 8.230 nan 0.000 0.434 83 K N -0.737 119.930 120.400 0.445 0.000 2.439 83 K HA -0.097 4.222 4.320 -0.001 0.000 0.197 83 K C 1.640 178.505 176.600 0.442 0.000 1.041 83 K CA 0.641 57.195 56.287 0.444 0.000 0.970 83 K CB 0.003 32.633 32.500 0.218 0.000 0.773 83 K HN 0.351 nan 8.250 nan 0.000 0.479 84 K N -0.694 119.885 120.400 0.299 0.000 2.486 84 K HA -0.056 4.264 4.320 -0.001 0.000 0.194 84 K C 0.403 176.888 176.600 -0.192 0.000 1.033 84 K CA 0.535 56.823 56.287 0.002 0.000 1.004 84 K CB 0.157 32.552 32.500 -0.175 0.000 0.798 84 K HN 0.084 nan 8.250 nan 0.000 0.495 85 W N 0.288 121.624 121.300 0.058 0.000 1.961 85 W HA 0.462 5.122 4.660 -0.001 0.000 0.637 85 W C 0.834 176.868 176.519 -0.809 0.000 1.366 85 W CA -0.135 57.050 57.345 -0.268 0.000 1.140 85 W CB -0.294 29.014 29.460 -0.252 0.000 3.438 85 W HN -0.039 nan 8.180 nan 0.000 0.760 86 G N -1.191 106.919 108.800 -1.151 0.000 2.634 86 G HA2 0.032 3.992 3.960 -0.001 0.000 0.309 86 G HA3 0.032 3.992 3.960 -0.001 0.000 0.309 86 G C -0.036 173.982 174.900 -1.470 0.000 1.299 86 G CA -0.245 43.809 45.100 -1.742 0.000 0.798 86 G HN 0.354 nan 8.290 nan 0.000 0.490 87 N N -0.067 118.218 118.700 -0.692 0.000 2.091 87 N HA -0.193 4.546 4.740 -0.001 0.000 0.193 87 N C 1.690 177.135 175.510 -0.109 0.000 1.021 87 N CA 1.964 54.876 53.050 -0.230 0.000 0.862 87 N CB -0.154 38.342 38.487 0.015 0.000 1.018 87 N HN 0.399 nan 8.380 nan 0.000 0.429 88 N N 0.710 119.324 118.700 -0.144 0.000 2.104 88 N HA -0.116 4.623 4.740 -0.001 0.000 0.190 88 N C 1.640 177.055 175.510 -0.158 0.000 1.024 88 N CA 0.859 53.896 53.050 -0.022 0.000 0.853 88 N CB -0.257 38.189 38.487 -0.069 0.000 1.008 88 N HN 0.345 nan 8.380 nan 0.000 0.424 89 I N -0.747 119.596 120.570 -0.377 0.000 2.400 89 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 89 I C 1.891 177.775 176.117 -0.388 0.000 1.109 89 I CA 0.294 61.264 61.300 -0.550 0.000 1.425 89 I CB -1.203 36.338 38.000 -0.766 0.000 1.094 89 I HN 0.149 nan 8.210 nan 0.000 0.425 90 W N 2.127 123.173 121.300 -0.424 0.000 2.388 90 W HA -0.142 4.517 4.660 -0.002 0.000 0.294 90 W C 2.836 179.032 176.519 -0.538 0.000 1.212 90 W CA 1.320 58.331 57.345 -0.558 0.000 1.271 90 W CB -1.604 27.266 29.460 -0.982 0.000 1.126 90 W HN 0.431 nan 8.180 nan 0.000 0.535 91 H N -1.616 117.318 119.070 -0.227 0.000 2.489 91 H HA 0.032 4.587 4.556 -0.002 0.000 0.293 91 H C 2.073 177.518 175.328 0.195 0.000 1.066 91 H CA 1.687 57.789 56.048 0.091 0.000 1.305 91 H CB -0.897 28.997 29.762 0.220 0.000 1.386 91 H HN 0.122 nan 8.280 nan 0.000 0.551 92 G N 1.261 109.818 108.800 -0.405 0.000 2.524 92 G HA2 0.039 3.998 3.960 -0.001 0.000 0.210 92 G HA3 0.039 3.998 3.960 -0.001 0.000 0.210 92 G C 1.985 176.810 174.900 -0.125 0.000 1.187 92 G CA 0.217 45.210 45.100 -0.177 0.000 0.825 92 G HN 0.304 nan 8.290 nan 0.000 0.558 93 L N 0.434 121.545 121.223 -0.186 0.000 2.046 93 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 93 L C 2.758 179.571 176.870 -0.096 0.000 1.077 93 L CA 0.759 55.520 54.840 -0.132 0.000 0.747 93 L CB -0.189 41.792 42.059 -0.130 0.000 0.896 93 L HN 0.116 nan 8.230 nan 0.000 0.432 94 V N -1.091 118.836 119.914 0.021 0.000 3.125 94 V HA 0.061 4.181 4.120 -0.001 0.000 0.249 94 V C 2.478 178.710 176.094 0.231 0.000 1.113 94 V CA 1.096 63.506 62.300 0.184 0.000 1.106 94 V CB -0.291 31.689 31.823 0.262 0.000 0.768 94 V HN 0.474 nan 8.190 nan 0.000 0.468 95 G N 1.908 110.872 108.800 0.273 0.000 2.475 95 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.220 95 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 95 G C 1.510 176.464 174.900 0.090 0.000 1.125 95 G CA 1.413 46.699 45.100 0.310 0.000 0.755 95 G HN 0.681 nan 8.290 nan 0.000 0.565 96 I N -2.704 117.796 120.570 -0.117 0.000 2.423 96 I HA -0.169 4.001 4.170 -0.001 0.000 0.254 96 I C 2.326 178.282 176.117 -0.268 0.000 1.151 96 I CA 1.093 62.251 61.300 -0.235 0.000 1.421 96 I CB -0.557 37.229 38.000 -0.357 0.000 1.079 96 I HN 0.051 nan 8.210 nan 0.000 0.431 97 Y N 1.651 121.900 120.300 -0.085 0.000 2.200 97 Y HA -0.144 4.406 4.550 -0.001 0.000 0.290 97 Y C 2.678 178.477 175.900 -0.169 0.000 1.137 97 Y CA 1.529 59.466 58.100 -0.272 0.000 1.163 97 Y CB -0.800 37.419 38.460 -0.403 0.000 0.988 97 Y HN 0.126 nan 8.280 nan 0.000 0.518 98 K N 0.922 121.398 120.400 0.127 0.000 2.057 98 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 98 K C 1.798 178.431 176.600 0.056 0.000 1.049 98 K CA 1.492 57.864 56.287 0.142 0.000 0.931 98 K CB -0.730 31.900 32.500 0.217 0.000 0.714 98 K HN 0.319 nan 8.250 nan 0.000 0.440 99 I N 0.669 121.199 120.570 -0.067 0.000 2.163 99 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 99 I C 2.433 178.423 176.117 -0.212 0.000 1.085 99 I CA 1.576 62.675 61.300 -0.335 0.000 1.347 99 I CB -0.304 37.496 38.000 -0.333 0.000 1.044 99 I HN 0.329 nan 8.210 nan 0.000 0.408 100 Q N 0.309 120.033 119.800 -0.126 0.000 2.119 100 Q HA -0.223 4.116 4.340 -0.001 0.000 0.201 100 Q C 2.111 178.086 176.000 -0.042 0.000 0.972 100 Q CA 1.372 57.124 55.803 -0.084 0.000 0.847 100 Q CB -0.112 28.580 28.738 -0.076 0.000 0.903 100 Q HN 0.536 nan 8.270 nan 0.000 0.433 101 E N 0.494 120.684 120.200 -0.016 0.000 2.110 101 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 101 E C 1.148 177.771 176.600 0.039 0.000 0.988 101 E CA 1.183 57.606 56.400 0.039 0.000 0.804 101 E CB 0.110 29.865 29.700 0.092 0.000 0.745 101 E HN 0.317 nan 8.360 nan 0.000 0.458 102 D N -0.652 119.762 120.400 0.024 0.000 2.327 102 D HA 0.130 4.769 4.640 -0.001 0.000 0.205 102 D C 0.309 176.615 176.300 0.010 0.000 0.989 102 D CA 0.509 54.541 54.000 0.053 0.000 0.873 102 D CB 0.557 41.445 40.800 0.147 0.000 0.955 102 D HN 0.032 nan 8.370 nan 0.000 0.515 103 L N -0.439 120.752 121.223 -0.052 0.000 2.333 103 L HA 0.591 4.931 4.340 -0.001 0.000 0.263 103 L C 0.344 177.197 176.870 -0.028 0.000 1.014 103 L CA -1.168 53.642 54.840 -0.049 0.000 0.820 103 L CB 2.072 44.060 42.059 -0.119 0.000 1.352 103 L HN -0.316 nan 8.230 nan 0.000 0.421 104 A N 1.934 124.752 122.820 -0.003 0.000 2.416 104 A HA 0.246 4.565 4.320 -0.001 0.000 0.252 104 A C 0.253 177.845 177.584 0.014 0.000 1.353 104 A CA 0.049 52.092 52.037 0.009 0.000 0.996 104 A CB -0.749 18.264 19.000 0.021 0.000 0.961 104 A HN 0.565 nan 8.150 nan 0.000 0.523 105 I N -0.688 119.878 120.570 -0.007 0.000 2.352 105 I HA 0.461 4.630 4.170 -0.001 0.000 0.290 105 I C 0.941 177.060 176.117 0.004 0.000 1.036 105 I CA 0.093 61.397 61.300 0.007 0.000 1.336 105 I CB 1.263 39.241 38.000 -0.035 0.000 1.407 105 I HN 0.182 nan 8.210 nan 0.000 0.497 106 K N 4.545 124.968 120.400 0.038 0.000 2.412 106 K HA 0.130 4.449 4.320 -0.001 0.000 0.202 106 K C 0.361 176.987 176.600 0.043 0.000 1.102 106 K CA 0.244 56.550 56.287 0.031 0.000 1.027 106 K CB -0.402 32.119 32.500 0.036 0.000 0.931 106 K HN 0.785 nan 8.250 nan 0.000 0.557 107 D N 1.141 121.586 120.400 0.075 0.000 2.434 107 D HA 0.001 4.641 4.640 -0.001 0.000 0.252 107 D C 1.124 177.439 176.300 0.026 0.000 1.185 107 D CA 0.024 54.076 54.000 0.086 0.000 0.886 107 D CB 1.112 42.001 40.800 0.148 0.000 1.148 107 D HN 0.175 nan 8.370 nan 0.000 0.483 108 Q N 2.622 122.440 119.800 0.029 0.000 2.245 108 Q HA -0.082 4.258 4.340 -0.001 0.000 0.201 108 Q C 0.997 176.997 176.000 -0.000 0.000 0.955 108 Q CA 0.876 56.684 55.803 0.008 0.000 0.870 108 Q CB 0.018 28.766 28.738 0.016 0.000 0.945 108 Q HN 0.633 nan 8.270 nan 0.000 0.461 109 D N 0.577 120.985 120.400 0.014 0.000 2.097 109 D HA -0.105 4.534 4.640 -0.001 0.000 0.195 109 D C 2.027 178.310 176.300 -0.028 0.000 0.989 109 D CA 0.825 54.830 54.000 0.009 0.000 0.827 109 D CB -0.185 40.644 40.800 0.048 0.000 0.966 109 D HN 0.227 nan 8.370 nan 0.000 0.456 110 I N 0.441 120.977 120.570 -0.056 0.000 2.179 110 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 110 I C 2.409 178.475 176.117 -0.086 0.000 1.088 110 I CA 0.781 62.018 61.300 -0.106 0.000 1.357 110 I CB -0.147 37.736 38.000 -0.193 0.000 1.051 110 I HN -0.021 nan 8.210 nan 0.000 0.409 111 L N 0.278 121.457 121.223 -0.073 0.000 2.093 111 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 111 L C 2.788 179.616 176.870 -0.069 0.000 1.085 111 L CA 1.171 55.963 54.840 -0.080 0.000 0.755 111 L CB -0.626 41.383 42.059 -0.084 0.000 0.904 111 L HN 0.236 nan 8.230 nan 0.000 0.435 112 A N -0.059 122.730 122.820 -0.052 0.000 1.930 112 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 112 A C 2.515 180.078 177.584 -0.036 0.000 1.175 112 A CA 1.565 53.576 52.037 -0.044 0.000 0.627 112 A CB -0.591 18.391 19.000 -0.031 0.000 0.815 112 A HN 0.389 nan 8.150 nan 0.000 0.443 113 A N -0.125 122.672 122.820 -0.039 0.000 1.930 113 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 113 A C 2.105 179.702 177.584 0.022 0.000 1.175 113 A CA 1.452 53.470 52.037 -0.030 0.000 0.627 113 A CB -0.530 18.432 19.000 -0.063 0.000 0.815 113 A HN 0.490 nan 8.150 nan 0.000 0.443 114 I N -0.358 120.220 120.570 0.013 0.000 2.202 114 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 114 I C 2.987 179.192 176.117 0.146 0.000 1.091 114 I CA 0.969 62.317 61.300 0.079 0.000 1.368 114 I CB -0.338 37.668 38.000 0.010 0.000 1.058 114 I HN 0.346 nan 8.210 nan 0.000 0.410 115 A N 1.570 124.400 122.820 0.016 0.000 1.940 115 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 115 A C 2.138 179.685 177.584 -0.062 0.000 1.176 115 A CA 2.214 54.223 52.037 -0.046 0.000 0.631 115 A CB -0.561 18.383 19.000 -0.093 0.000 0.814 115 A HN 0.594 nan 8.150 nan 0.000 0.446 116 K N -0.144 120.240 120.400 -0.026 0.000 2.397 116 K HA 0.051 4.371 4.320 -0.001 0.000 0.202 116 K C 1.332 177.934 176.600 0.004 0.000 1.022 116 K CA 0.409 56.667 56.287 -0.050 0.000 1.141 116 K CB -0.329 32.143 32.500 -0.046 0.000 0.857 116 K HN 0.765 nan 8.250 nan 0.000 0.514 117 H N 0.358 119.434 119.070 0.010 0.000 2.457 117 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 117 H C 0.485 175.886 175.328 0.121 0.000 1.092 117 H CA 1.669 57.770 56.048 0.089 0.000 1.309 117 H CB -0.136 29.681 29.762 0.092 0.000 1.382 117 H HN 0.159 nan 8.280 nan 0.000 0.535 118 T N 1.197 115.500 114.554 -0.419 0.000 2.939 118 T HA 0.015 4.365 4.350 -0.001 0.000 0.254 118 T C 2.204 176.884 174.700 -0.034 0.000 1.041 118 T CA 1.376 63.292 62.100 -0.307 0.000 1.142 118 T CB -0.107 68.464 68.868 -0.495 0.000 0.874 118 T HN 0.456 nan 8.240 nan 0.000 0.452 119 V N -1.481 118.409 119.914 -0.040 0.000 3.621 119 V HA 0.637 4.757 4.120 -0.001 0.000 0.263 119 V C 1.208 177.318 176.094 0.025 0.000 1.272 119 V CA 0.206 62.520 62.300 0.022 0.000 1.080 119 V CB -0.947 30.855 31.823 -0.035 0.000 0.816 119 V HN 0.595 nan 8.190 nan 0.000 0.451 120 G N 1.336 110.107 108.800 -0.048 0.000 2.698 120 G HA2 0.044 4.003 3.960 -0.001 0.000 0.233 120 G HA3 0.044 4.003 3.960 -0.001 0.000 0.233 120 G C -0.128 174.691 174.900 -0.136 0.000 1.352 120 G CA 0.536 45.467 45.100 -0.282 0.000 0.879 120 G HN 2.068 nan 8.290 nan 0.000 0.567 121 S N -2.525 113.099 115.700 -0.127 0.000 2.643 121 S HA 0.841 5.310 4.470 -0.001 0.000 0.270 121 S C 0.782 175.411 174.600 0.050 0.000 1.166 121 S CA 0.442 58.625 58.200 -0.029 0.000 0.815 121 S CB 1.281 64.467 63.200 -0.023 0.000 1.139 121 S HN 2.471 nan 8.310 nan 0.000 0.472 122 A N 0.057 122.906 122.820 0.048 0.000 2.235 122 A HA 0.360 4.680 4.320 -0.001 0.000 0.208 122 A C 0.744 178.340 177.584 0.021 0.000 1.172 122 A CA 0.483 52.547 52.037 0.046 0.000 0.786 122 A CB -0.523 18.466 19.000 -0.018 0.000 0.804 122 A HN 0.644 nan 8.150 nan 0.000 0.479 126 T N 1.138 115.593 114.554 -0.166 0.000 2.788 126 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 126 T C 1.774 176.172 174.700 -0.503 0.000 1.044 126 T CA 1.794 63.726 62.100 -0.281 0.000 1.139 126 T CB -0.574 68.186 68.868 -0.180 0.000 0.867 126 T HN 0.569 nan 8.240 nan 0.000 0.454 127 L N 1.600 122.425 121.223 -0.662 0.000 2.056 127 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 127 L C 1.834 178.517 176.870 -0.312 0.000 1.078 127 L CA 1.822 56.274 54.840 -0.646 0.000 0.749 127 L CB -0.725 41.058 42.059 -0.460 0.000 0.901 127 L HN 0.045 nan 8.230 nan 0.000 0.433 128 D N 0.092 120.362 120.400 -0.218 0.000 2.116 128 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 128 D C 2.129 178.343 176.300 -0.144 0.000 0.998 128 D CA 1.658 55.570 54.000 -0.146 0.000 0.836 128 D CB -0.089 40.628 40.800 -0.138 0.000 0.951 128 D HN 0.434 nan 8.370 nan 0.000 0.449 129 K N 0.109 120.384 120.400 -0.209 0.000 2.097 129 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 129 K C 2.372 178.890 176.600 -0.137 0.000 1.050 129 K CA 0.408 56.571 56.287 -0.207 0.000 0.938 129 K CB 0.017 32.342 32.500 -0.293 0.000 0.718 129 K HN 0.165 nan 8.250 nan 0.000 0.442 130 I N 0.775 121.234 120.570 -0.185 0.000 2.163 130 I HA -0.291 3.878 4.170 -0.001 0.000 0.243 130 I C 2.190 178.248 176.117 -0.097 0.000 1.085 130 I CA 1.169 62.387 61.300 -0.137 0.000 1.347 130 I CB -0.264 37.633 38.000 -0.172 0.000 1.044 130 I HN -0.064 nan 8.210 nan 0.000 0.408 131 V N -0.069 119.781 119.914 -0.107 0.000 2.358 131 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 131 V C 2.260 178.315 176.094 -0.065 0.000 1.047 131 V CA 1.815 64.046 62.300 -0.116 0.000 1.035 131 V CB -0.828 30.932 31.823 -0.105 0.000 0.658 131 V HN 0.383 nan 8.190 nan 0.000 0.452 132 Y N 0.719 120.945 120.300 -0.122 0.000 2.128 132 Y HA -0.257 4.293 4.550 -0.001 0.000 0.284 132 Y C 2.361 178.217 175.900 -0.073 0.000 1.154 132 Y CA 2.203 60.248 58.100 -0.092 0.000 1.149 132 Y CB -0.176 38.194 38.460 -0.151 0.000 0.976 132 Y HN 0.050 nan 8.280 nan 0.000 0.505 133 V N -0.170 119.748 119.914 0.006 0.000 2.407 133 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 133 V C 2.615 178.727 176.094 0.030 0.000 1.041 133 V CA 1.436 63.735 62.300 -0.001 0.000 1.040 133 V CB -1.377 30.453 31.823 0.013 0.000 0.671 133 V HN 0.526 nan 8.190 nan 0.000 0.455 134 A N 0.253 123.063 122.820 -0.017 0.000 1.917 134 A HA -0.334 3.985 4.320 -0.001 0.000 0.219 134 A C 2.025 179.583 177.584 -0.043 0.000 1.182 134 A CA 2.317 54.335 52.037 -0.032 0.000 0.633 134 A CB -0.759 18.187 19.000 -0.090 0.000 0.819 134 A HN 0.575 nan 8.150 nan 0.000 0.448 135 D N -2.205 118.139 120.400 -0.093 0.000 2.182 135 D HA -0.187 4.452 4.640 -0.001 0.000 0.201 135 D C 1.585 177.989 176.300 0.174 0.000 0.986 135 D CA 1.394 55.377 54.000 -0.030 0.000 0.847 135 D CB -0.229 40.538 40.800 -0.056 0.000 0.942 135 D HN 0.544 nan 8.370 nan 0.000 0.467 136 Y N 0.288 120.582 120.300 -0.010 0.000 2.397 136 Y HA 0.132 4.681 4.550 -0.002 0.000 0.292 136 Y C 1.895 177.930 175.900 0.226 0.000 1.115 136 Y CA 0.981 59.134 58.100 0.088 0.000 1.208 136 Y CB 0.087 38.553 38.460 0.010 0.000 1.046 136 Y HN 0.133 nan 8.280 nan 0.000 0.552 137 I N -1.040 119.659 120.570 0.215 0.000 4.018 137 I HA 0.234 4.404 4.170 -0.001 0.000 0.337 137 I C 0.139 176.289 176.117 0.055 0.000 1.327 137 I CA -0.369 60.992 61.300 0.102 0.000 1.100 137 I CB -0.516 37.553 38.000 0.115 0.000 1.025 137 I HN -0.003 nan 8.210 nan 0.000 0.396 138 E N 2.436 122.671 120.200 0.058 0.000 2.459 138 E HA -0.177 4.172 4.350 -0.001 0.000 0.264 138 E C 1.308 177.902 176.600 -0.010 0.000 1.055 138 E CA 0.515 56.929 56.400 0.023 0.000 0.957 138 E CB 0.065 29.741 29.700 -0.041 0.000 0.952 138 E HN 0.474 nan 8.360 nan 0.000 0.448 139 H N 2.576 121.644 119.070 -0.003 0.000 2.491 139 H HA -0.038 4.517 4.556 -0.001 0.000 0.290 139 H C 0.390 175.714 175.328 -0.007 0.000 1.050 139 H CA 1.250 57.290 56.048 -0.015 0.000 1.309 139 H CB -0.060 29.690 29.762 -0.019 0.000 1.392 139 H HN 0.512 nan 8.280 nan 0.000 0.554 140 N N 1.082 119.488 118.700 -0.490 0.000 2.396 140 N HA -0.043 4.696 4.740 -0.001 0.000 0.180 140 N C 0.391 175.851 175.510 -0.084 0.000 1.028 140 N CA 0.192 53.093 53.050 -0.249 0.000 0.893 140 N CB 0.184 38.525 38.487 -0.243 0.000 0.967 140 N HN 0.249 nan 8.380 nan 0.000 0.440 141 R N 1.881 122.355 120.500 -0.044 0.000 2.590 141 R HA 0.097 4.436 4.340 -0.001 0.000 0.274 141 R C -0.364 175.881 176.300 -0.091 0.000 1.061 141 R CA 0.286 56.398 56.100 0.021 0.000 1.081 141 R CB 0.242 30.620 30.300 0.129 0.000 0.984 141 R HN 0.065 nan 8.270 nan 0.000 0.448 142 D N 3.111 123.477 120.400 -0.058 0.000 2.616 142 D HA 0.358 4.997 4.640 -0.001 0.000 0.238 142 D C -1.420 174.839 176.300 -0.069 0.000 1.354 142 D CA -0.412 53.485 54.000 -0.170 0.000 0.970 142 D CB 0.455 41.204 40.800 -0.085 0.000 1.369 142 D HN 0.314 nan 8.370 nan 0.000 0.585 143 F N 0.324 120.200 119.950 -0.125 0.000 2.769 143 F HA 0.570 5.096 4.527 -0.002 0.000 0.313 143 F C -3.051 172.686 175.800 -0.105 0.000 1.146 143 F CA -1.863 56.057 58.000 -0.132 0.000 0.934 143 F CB 0.099 38.973 39.000 -0.211 0.000 1.283 143 F HN -0.079 nan 8.300 nan 0.000 0.443 144 P HA 0.421 nan 4.420 nan 0.000 0.264 144 P C 0.622 178.093 177.300 0.284 0.000 1.229 144 P CA 1.317 64.522 63.100 0.174 0.000 0.780 144 P CB 0.663 32.462 31.700 0.164 0.000 0.808 145 G N 1.917 110.818 108.800 0.169 0.000 2.284 145 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.201 145 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.201 145 G C 0.909 175.955 174.900 0.244 0.000 0.998 145 G CA 0.099 45.426 45.100 0.379 0.000 0.651 145 G HN 0.470 nan 8.290 nan 0.000 0.489 146 V N 0.885 120.506 119.914 -0.488 0.000 2.427 146 V HA 0.054 4.173 4.120 -0.001 0.000 0.248 146 V C 2.415 178.351 176.094 -0.264 0.000 1.051 146 V CA 3.268 65.141 62.300 -0.711 0.000 1.048 146 V CB 0.374 31.315 31.823 -1.469 0.000 0.666 146 V HN 0.446 nan 8.190 nan 0.000 0.456 147 E N 0.164 120.236 120.200 -0.214 0.000 2.158 147 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 147 E C 2.020 178.563 176.600 -0.094 0.000 0.982 147 E CA 1.291 57.610 56.400 -0.134 0.000 0.823 147 E CB -0.182 29.447 29.700 -0.118 0.000 0.766 147 E HN 0.746 nan 8.360 nan 0.000 0.468 148 E N -0.015 120.125 120.200 -0.099 0.000 2.150 148 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 148 E C 1.762 178.214 176.600 -0.246 0.000 0.985 148 E CA 1.340 57.605 56.400 -0.225 0.000 0.814 148 E CB -0.374 29.090 29.700 -0.394 0.000 0.752 148 E HN 0.243 nan 8.360 nan 0.000 0.466 149 A N 0.770 123.564 122.820 -0.043 0.000 1.898 149 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 149 A C 2.238 179.868 177.584 0.076 0.000 1.181 149 A CA 1.560 53.686 52.037 0.149 0.000 0.620 149 A CB -0.460 18.871 19.000 0.552 0.000 0.819 149 A HN 0.222 nan 8.150 nan 0.000 0.442 150 R N -0.570 119.948 120.500 0.029 0.000 2.073 150 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 150 R C 2.152 178.453 176.300 0.002 0.000 1.134 150 R CA 1.404 57.513 56.100 0.015 0.000 0.952 150 R CB -0.245 30.045 30.300 -0.017 0.000 0.850 150 R HN 0.443 nan 8.270 nan 0.000 0.433 151 E N 0.855 121.037 120.200 -0.031 0.000 2.051 151 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 151 E C 2.110 178.699 176.600 -0.019 0.000 0.991 151 E CA 1.095 57.475 56.400 -0.032 0.000 0.799 151 E CB -0.202 29.464 29.700 -0.057 0.000 0.748 151 E HN 0.327 nan 8.360 nan 0.000 0.449 152 L N 0.371 121.570 121.223 -0.040 0.000 2.079 152 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 152 L C 2.455 179.348 176.870 0.039 0.000 1.081 152 L CA 1.191 56.022 54.840 -0.017 0.000 0.752 152 L CB -0.483 41.547 42.059 -0.048 0.000 0.896 152 L HN 0.060 nan 8.230 nan 0.000 0.433 153 A N -0.273 122.582 122.820 0.058 0.000 2.019 153 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 153 A C 2.226 179.920 177.584 0.184 0.000 1.164 153 A CA 1.345 53.448 52.037 0.111 0.000 0.644 153 A CB -0.295 18.767 19.000 0.103 0.000 0.805 153 A HN 0.332 nan 8.150 nan 0.000 0.449 154 K N -0.999 119.461 120.400 0.099 0.000 2.432 154 K HA 0.121 4.441 4.320 -0.001 0.000 0.196 154 K C 1.217 177.860 176.600 0.071 0.000 1.038 154 K CA 0.809 57.132 56.287 0.058 0.000 0.986 154 K CB 0.161 32.668 32.500 0.013 0.000 0.782 154 K HN 0.344 nan 8.250 nan 0.000 0.485 155 V N -0.150 119.839 119.914 0.123 0.000 3.058 155 V HA 0.050 4.169 4.120 -0.001 0.000 0.233 155 V C -0.686 175.516 176.094 0.180 0.000 1.255 155 V CA 0.443 62.808 62.300 0.109 0.000 1.267 155 V CB 0.984 32.840 31.823 0.055 0.000 1.049 155 V HN 0.148 nan 8.190 nan 0.000 0.486 156 D N -0.767 119.724 120.400 0.151 0.000 2.764 156 D HA 0.186 4.826 4.640 -0.001 0.000 0.227 156 D C 0.190 176.427 176.300 -0.104 0.000 1.347 156 D CA -0.410 53.622 54.000 0.053 0.000 0.953 156 D CB 2.021 42.831 40.800 0.018 0.000 1.476 156 D HN -0.009 nan 8.370 nan 0.000 0.585 157 L N 4.427 125.426 121.223 -0.373 0.000 2.093 157 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 157 L C 1.592 178.245 176.870 -0.361 0.000 1.085 157 L CA 1.650 56.209 54.840 -0.468 0.000 0.755 157 L CB -0.437 41.128 42.059 -0.824 0.000 0.904 157 L HN 0.434 nan 8.230 nan 0.000 0.435 158 N N -0.378 118.060 118.700 -0.436 0.000 2.188 158 N HA -0.151 4.588 4.740 -0.001 0.000 0.184 158 N C 1.693 176.977 175.510 -0.377 0.000 1.018 158 N CA 1.011 53.711 53.050 -0.584 0.000 0.858 158 N CB -0.067 37.635 38.487 -1.308 0.000 0.989 158 N HN 0.452 nan 8.380 nan 0.000 0.426 159 K N 1.040 121.312 120.400 -0.214 0.000 2.097 159 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 159 K C 2.085 178.703 176.600 0.031 0.000 1.050 159 K CA 1.016 57.301 56.287 -0.004 0.000 0.938 159 K CB -0.075 32.446 32.500 0.035 0.000 0.718 159 K HN 0.092 nan 8.250 nan 0.000 0.442 160 A N 1.246 124.056 122.820 -0.017 0.000 1.902 160 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 160 A C 2.408 180.010 177.584 0.030 0.000 1.181 160 A CA 1.352 53.412 52.037 0.039 0.000 0.623 160 A CB -0.667 18.344 19.000 0.019 0.000 0.818 160 A HN 0.056 nan 8.150 nan 0.000 0.443 161 V N -0.056 119.812 119.914 -0.076 0.000 2.287 161 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 161 V C 3.082 179.150 176.094 -0.043 0.000 1.053 161 V CA 2.076 64.307 62.300 -0.115 0.000 1.027 161 V CB -1.324 30.188 31.823 -0.518 0.000 0.646 161 V HN 0.627 nan 8.190 nan 0.000 0.447 162 A N -1.017 121.807 122.820 0.006 0.000 1.883 162 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 162 A C 2.179 179.820 177.584 0.095 0.000 1.186 162 A CA 2.317 54.410 52.037 0.094 0.000 0.624 162 A CB -0.822 18.276 19.000 0.164 0.000 0.822 162 A HN 0.645 nan 8.150 nan 0.000 0.444 163 Y N 0.369 120.679 120.300 0.017 0.000 2.163 163 Y HA -0.176 4.373 4.550 -0.001 0.000 0.288 163 Y C 2.392 178.292 175.900 -0.000 0.000 1.136 163 Y CA 2.181 60.306 58.100 0.041 0.000 1.147 163 Y CB -0.372 38.124 38.460 0.061 0.000 0.987 163 Y HN 0.532 nan 8.280 nan 0.000 0.509 164 E N -0.895 119.225 120.200 -0.134 0.000 2.058 164 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 164 E C 1.874 178.277 176.600 -0.329 0.000 0.997 164 E CA 2.146 58.200 56.400 -0.576 0.000 0.801 164 E CB -0.146 29.070 29.700 -0.807 0.000 0.746 164 E HN 0.513 nan 8.360 nan 0.000 0.450 165 T N 0.555 115.079 114.554 -0.051 0.000 2.737 165 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 165 T C 1.914 176.710 174.700 0.160 0.000 1.038 165 T CA 1.221 63.384 62.100 0.105 0.000 1.144 165 T CB -0.342 68.637 68.868 0.185 0.000 0.866 165 T HN 0.345 nan 8.240 nan 0.000 0.434 166 A N 2.121 125.033 122.820 0.153 0.000 1.908 166 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 166 A C 2.403 180.024 177.584 0.063 0.000 1.181 166 A CA 1.176 53.369 52.037 0.259 0.000 0.627 166 A CB -0.378 18.727 19.000 0.175 0.000 0.818 166 A HN 0.177 nan 8.150 nan 0.000 0.445 167 R N -0.491 119.936 120.500 -0.121 0.000 2.096 167 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 167 R C 2.131 178.459 176.300 0.046 0.000 1.127 167 R CA 1.784 57.837 56.100 -0.078 0.000 0.968 167 R CB -1.593 28.632 30.300 -0.125 0.000 0.861 167 R HN 0.575 nan 8.270 nan 0.000 0.440 168 T N 0.977 115.543 114.554 0.020 0.000 2.812 168 T HA -0.035 4.315 4.350 -0.001 0.000 0.264 168 T C 2.054 176.828 174.700 0.124 0.000 1.042 168 T CA 1.105 63.249 62.100 0.074 0.000 1.140 168 T CB -0.118 68.753 68.868 0.005 0.000 0.870 168 T HN -0.051 nan 8.240 nan 0.000 0.445 169 V N 1.866 121.813 119.914 0.056 0.000 2.343 169 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 169 V C 2.895 178.981 176.094 -0.013 0.000 1.051 169 V CA 1.749 64.033 62.300 -0.026 0.000 1.036 169 V CB -1.194 30.504 31.823 -0.208 0.000 0.654 169 V HN 0.519 nan 8.190 nan 0.000 0.451 170 A N -0.381 122.453 122.820 0.023 0.000 1.902 170 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 170 A C 2.117 179.741 177.584 0.067 0.000 1.181 170 A CA 2.074 54.131 52.037 0.034 0.000 0.623 170 A CB -0.710 18.327 19.000 0.060 0.000 0.818 170 A HN 0.559 nan 8.150 nan 0.000 0.443 171 F N 0.583 120.522 119.950 -0.018 0.000 2.102 171 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 171 F C 1.853 177.642 175.800 -0.019 0.000 1.105 171 F CA 1.727 59.719 58.000 -0.012 0.000 1.239 171 F CB -0.307 38.685 39.000 -0.013 0.000 0.991 171 F HN 0.135 nan 8.300 nan 0.000 0.474 172 L N 0.028 121.189 121.223 -0.104 0.000 2.056 172 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 172 L C 2.814 179.573 176.870 -0.184 0.000 1.078 172 L CA 1.162 55.893 54.840 -0.182 0.000 0.749 172 L CB -1.179 40.887 42.059 0.013 0.000 0.901 172 L HN 0.276 nan 8.230 nan 0.000 0.433 173 A N 0.037 122.786 122.820 -0.118 0.000 1.930 173 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 173 A C 2.501 180.014 177.584 -0.118 0.000 1.175 173 A CA 1.732 53.710 52.037 -0.099 0.000 0.627 173 A CB -0.628 18.327 19.000 -0.076 0.000 0.815 173 A HN 0.511 nan 8.150 nan 0.000 0.443 174 S N -0.399 115.215 115.700 -0.144 0.000 2.447 174 S HA -0.075 4.394 4.470 -0.001 0.000 0.233 174 S C 1.409 175.903 174.600 -0.177 0.000 1.006 174 S CA 1.432 59.551 58.200 -0.135 0.000 0.957 174 S CB -0.231 62.904 63.200 -0.109 0.000 0.773 174 S HN 0.591 nan 8.310 nan 0.000 0.507 175 K N 0.872 121.115 120.400 -0.263 0.000 2.373 175 K HA 0.536 4.855 4.320 -0.001 0.000 0.202 175 K C 0.499 177.000 176.600 -0.166 0.000 1.025 175 K CA 0.332 56.472 56.287 -0.244 0.000 1.115 175 K CB 0.413 32.683 32.500 -0.383 0.000 0.858 175 K HN 0.396 nan 8.250 nan 0.000 0.525 176 A N 1.786 124.526 122.820 -0.134 0.000 2.640 176 A HA -0.201 4.118 4.320 -0.001 0.000 0.300 176 A C -0.252 177.279 177.584 -0.089 0.000 1.499 176 A CA 0.888 52.869 52.037 -0.094 0.000 0.759 176 A CB -1.148 17.806 19.000 -0.076 0.000 1.048 176 A HN 0.271 nan 8.150 nan 0.000 0.450 177 Q N -0.258 119.486 119.800 -0.093 0.000 2.266 177 Q HA 0.591 4.930 4.340 -0.001 0.000 0.261 177 Q C -2.296 173.699 176.000 -0.008 0.000 0.985 177 Q CA -1.928 53.839 55.803 -0.060 0.000 0.873 177 Q CB 1.039 29.739 28.738 -0.064 0.000 1.306 177 Q HN 0.526 nan 8.270 nan 0.000 0.447 178 P HA 0.226 nan 4.420 nan 0.000 0.271 178 P C -0.500 176.967 177.300 0.278 0.000 1.218 178 P CA 0.061 63.223 63.100 0.103 0.000 0.780 178 P CB 0.677 32.342 31.700 -0.059 0.000 0.901 179 I N 2.400 123.146 120.570 0.294 0.000 2.382 179 I HA 0.183 4.352 4.170 -0.001 0.000 0.286 179 I C 0.108 176.401 176.117 0.292 0.000 1.002 179 I CA -1.120 60.317 61.300 0.229 0.000 1.135 179 I CB 0.873 38.924 38.000 0.085 0.000 1.288 179 I HN 0.288 nan 8.210 nan 0.000 0.448 180 Y N 9.445 129.708 120.300 -0.062 0.000 2.610 180 Y HA 0.087 4.637 4.550 -0.001 0.000 0.332 180 Y C -1.659 174.131 175.900 -0.183 0.000 1.201 180 Y CA -1.225 56.609 58.100 -0.444 0.000 1.465 180 Y CB 0.822 38.860 38.460 -0.705 0.000 1.283 180 Y HN 0.458 nan 8.280 nan 0.000 0.563 181 P HA -0.213 nan 4.420 nan 0.000 0.216 181 P C 1.183 178.340 177.300 -0.237 0.000 1.150 181 P CA 1.841 64.747 63.100 -0.322 0.000 0.837 181 P CB 0.305 31.782 31.700 -0.371 0.000 0.786 182 K N -0.859 119.363 120.400 -0.297 0.000 2.152 182 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 182 K C 1.956 178.568 176.600 0.020 0.000 1.048 182 K CA 1.508 57.761 56.287 -0.056 0.000 0.933 182 K CB -1.386 31.155 32.500 0.068 0.000 0.721 182 K HN 0.214 nan 8.250 nan 0.000 0.447 183 T N 2.004 116.590 114.554 0.053 0.000 2.759 183 T HA -0.092 4.257 4.350 -0.001 0.000 0.269 183 T C 1.847 176.602 174.700 0.091 0.000 1.042 183 T CA 0.848 62.993 62.100 0.075 0.000 1.140 183 T CB 0.011 68.925 68.868 0.076 0.000 0.864 183 T HN 0.070 nan 8.240 nan 0.000 0.455 184 I N 1.046 121.647 120.570 0.053 0.000 2.500 184 I HA -0.017 4.153 4.170 -0.001 0.000 0.252 184 I C 2.372 178.566 176.117 0.128 0.000 1.142 184 I CA 1.054 62.406 61.300 0.086 0.000 1.451 184 I CB -0.866 37.140 38.000 0.010 0.000 1.093 184 I HN 0.395 nan 8.210 nan 0.000 0.430 185 E N 0.518 120.754 120.200 0.059 0.000 2.058 185 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 185 E C 2.053 178.702 176.600 0.081 0.000 0.997 185 E CA 2.103 58.531 56.400 0.047 0.000 0.801 185 E CB -0.098 29.607 29.700 0.007 0.000 0.746 185 E HN 0.417 nan 8.360 nan 0.000 0.450 186 T N 0.563 115.175 114.554 0.096 0.000 2.684 186 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 186 T C 1.587 176.415 174.700 0.212 0.000 1.036 186 T CA 1.519 63.703 62.100 0.140 0.000 1.148 186 T CB -0.588 68.286 68.868 0.010 0.000 0.863 186 T HN 0.273 nan 8.240 nan 0.000 0.436 187 Y N 2.846 123.190 120.300 0.074 0.000 2.040 187 Y HA -0.279 4.270 4.550 -0.001 0.000 0.275 187 Y C 2.337 178.283 175.900 0.076 0.000 1.171 187 Y CA 1.781 59.926 58.100 0.075 0.000 1.123 187 Y CB -0.504 37.982 38.460 0.043 0.000 0.963 187 Y HN 0.115 nan 8.280 nan 0.000 0.493 188 N N 0.173 118.935 118.700 0.104 0.000 2.244 188 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 188 N C 1.841 177.292 175.510 -0.098 0.000 1.016 188 N CA 1.196 54.238 53.050 -0.013 0.000 0.866 188 N CB -0.567 37.970 38.487 0.083 0.000 0.980 188 N HN 0.552 nan 8.380 nan 0.000 0.430 189 A N -0.425 122.346 122.820 -0.082 0.000 1.968 189 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 189 A C 1.386 178.737 177.584 -0.389 0.000 1.169 189 A CA 0.990 52.877 52.037 -0.251 0.000 0.638 189 A CB -0.395 18.421 19.000 -0.307 0.000 0.812 189 A HN 0.307 nan 8.150 nan 0.000 0.446 190 Y N -0.430 119.847 120.300 -0.040 0.000 2.462 190 Y HA 0.162 4.711 4.550 -0.001 0.000 0.253 190 Y C 2.030 177.958 175.900 0.045 0.000 1.095 190 Y CA 0.107 58.250 58.100 0.072 0.000 1.283 190 Y CB -0.119 38.342 38.460 0.002 0.000 1.138 190 Y HN 0.391 nan 8.280 nan 0.000 0.522 191 I N -1.385 119.151 120.570 -0.057 0.000 2.423 191 I HA -0.105 4.064 4.170 -0.001 0.000 0.254 191 I C -1.087 174.996 176.117 -0.058 0.000 1.151 191 I CA 0.663 61.886 61.300 -0.128 0.000 1.421 191 I CB -1.641 36.120 38.000 -0.398 0.000 1.079 191 I HN -0.036 nan 8.210 nan 0.000 0.431 192 P HA -0.158 nan 4.420 nan 0.000 0.221 192 P C 1.254 178.458 177.300 -0.161 0.000 1.145 192 P CA 1.534 64.536 63.100 -0.162 0.000 0.795 192 P CB -0.263 31.275 31.700 -0.269 0.000 0.775 193 Y N -1.002 119.285 120.300 -0.021 0.000 2.497 193 Y HA -0.054 4.496 4.550 -0.001 0.000 0.292 193 Y C 2.042 177.954 175.900 0.019 0.000 1.137 193 Y CA 0.855 58.961 58.100 0.010 0.000 1.285 193 Y CB -0.800 37.689 38.460 0.048 0.000 0.991 193 Y HN -0.069 nan 8.280 nan 0.000 0.556 194 L N -1.008 120.304 121.223 0.149 0.000 2.529 194 L HA 0.016 4.355 4.340 -0.001 0.000 0.223 194 L C 0.503 177.412 176.870 0.065 0.000 1.113 194 L CA -0.197 54.711 54.840 0.114 0.000 0.861 194 L CB -0.335 41.794 42.059 0.117 0.000 1.012 194 L HN 0.045 nan 8.230 nan 0.000 0.461 195 D N 0.000 120.418 120.400 0.030 0.000 6.856 195 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 195 D CA 0.000 54.007 54.000 0.011 0.000 0.868 195 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 195 D HN 0.000 nan 8.370 nan 0.000 0.683