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 1p6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSAEDKHKEG VNSHLWIVNR AIDIMSRNTT LVKQDRVAQL NEWRTELENG DATA SEQUENCE IYAANYENPY YDNSTFASHF YDPDNGKTYI PFAKQAKETG AKYFKLAGES DATA SEQUENCE YKNKDMKQAF FYLGLSLHYL GDVNQPMHAA NFTNLSYPQG FHSKYENFVD DATA SEQUENCE TIKDNYKVTD GNGYWNWKGT NPEEWIHGAA VVAKQDYSGI VNDNTKDWFV DATA SEQUENCE KAAVSQEYAD KWRAEVTPMT GKRLMDAQRV TAGYIQLWFD TYGDR 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 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.486 176.519 -0.055 0.000 1.175 1 W CA 0.000 57.159 57.345 -0.310 0.000 1.226 1 W CB 0.000 29.027 29.460 -0.721 0.000 1.126 2 S N 0.862 116.703 115.700 0.235 0.000 2.584 2 S HA 0.698 5.168 4.470 0.001 0.000 0.270 2 S C 0.091 174.905 174.600 0.357 0.000 1.346 2 S CA 0.306 58.652 58.200 0.242 0.000 1.018 2 S CB 1.468 64.758 63.200 0.150 0.000 0.899 2 S HN 1.398 nan 8.310 nan 0.000 0.542 3 A N 1.043 124.084 122.820 0.368 0.000 3.367 3 A HA 0.373 4.693 4.320 0.001 0.000 0.208 3 A C 0.809 178.689 177.584 0.494 0.000 1.043 3 A CA -0.575 51.720 52.037 0.430 0.000 1.079 3 A CB -0.048 19.229 19.000 0.462 0.000 1.314 3 A HN 0.668 nan 8.150 nan 0.000 0.668 4 E N 0.689 121.116 120.200 0.379 0.000 2.106 4 E HA -0.070 4.281 4.350 0.001 0.000 0.192 4 E C 0.097 176.889 176.600 0.319 0.000 0.984 4 E CA 0.887 57.508 56.400 0.369 0.000 0.806 4 E CB 0.281 30.121 29.700 0.234 0.000 0.750 4 E HN 0.693 nan 8.360 nan 0.000 0.458 5 D N -0.016 120.509 120.400 0.209 0.000 2.362 5 D HA 0.100 4.740 4.640 0.001 0.000 0.247 5 D C 0.618 176.850 176.300 -0.112 0.000 1.050 5 D CA -0.346 53.657 54.000 0.006 0.000 0.839 5 D CB 2.012 42.813 40.800 0.002 0.000 1.283 5 D HN -0.211 nan 8.370 nan 0.000 0.477 6 K N 1.654 121.702 120.400 -0.587 0.000 2.147 6 K HA -0.137 4.183 4.320 0.001 0.000 0.205 6 K C 0.831 177.065 176.600 -0.610 0.000 1.049 6 K CA 1.377 57.171 56.287 -0.822 0.000 0.936 6 K CB 0.195 31.879 32.500 -1.360 0.000 0.722 6 K HN 0.451 nan 8.250 nan 0.000 0.446 7 H N -1.050 117.972 119.070 -0.080 0.000 3.078 7 H HA 0.255 4.811 4.556 0.001 0.000 0.263 7 H C -0.576 174.755 175.328 0.005 0.000 1.177 7 H CA -0.155 55.878 56.048 -0.025 0.000 1.128 7 H CB 0.630 30.366 29.762 -0.043 0.000 1.623 7 H HN -0.017 nan 8.280 nan 0.000 0.592 8 K N 1.476 121.925 120.400 0.082 0.000 2.307 8 K HA 0.203 4.523 4.320 0.001 0.000 0.263 8 K C 0.542 177.197 176.600 0.092 0.000 0.973 8 K CA -0.270 56.064 56.287 0.078 0.000 0.846 8 K CB 2.135 34.666 32.500 0.052 0.000 1.100 8 K HN 0.158 nan 8.250 nan 0.000 0.438 9 E N 1.607 121.872 120.200 0.108 0.000 2.204 9 E HA -0.144 4.206 4.350 0.001 0.000 0.194 9 E C 1.908 178.556 176.600 0.080 0.000 0.989 9 E CA 0.888 57.376 56.400 0.146 0.000 0.824 9 E CB 0.028 29.866 29.700 0.230 0.000 0.756 9 E HN 0.923 nan 8.360 nan 0.000 0.477 10 G N 1.516 110.345 108.800 0.049 0.000 2.505 10 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 10 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 10 G C 1.517 176.411 174.900 -0.011 0.000 1.145 10 G CA 1.607 46.709 45.100 0.003 0.000 0.761 10 G HN 0.318 nan 8.290 nan 0.000 0.571 11 V N -2.959 116.974 119.914 0.031 0.000 3.070 11 V HA 0.449 4.570 4.120 0.001 0.000 0.345 11 V C -0.164 175.988 176.094 0.097 0.000 1.403 11 V CA -0.590 61.739 62.300 0.050 0.000 1.155 11 V CB 0.296 32.162 31.823 0.072 0.000 1.140 11 V HN 0.176 nan 8.190 nan 0.000 0.505 12 N N 0.478 119.235 118.700 0.096 0.000 2.664 12 N HA 0.337 5.077 4.740 0.001 0.000 0.257 12 N C 0.642 176.226 175.510 0.124 0.000 1.108 12 N CA 0.251 53.397 53.050 0.159 0.000 0.822 12 N CB 1.975 40.575 38.487 0.189 0.000 1.199 12 N HN 0.160 nan 8.380 nan 0.000 0.529 13 S N 1.101 116.831 115.700 0.049 0.000 2.402 13 S HA -0.086 4.384 4.470 0.001 0.000 0.229 13 S C 1.488 176.050 174.600 -0.063 0.000 1.021 13 S CA 0.715 58.863 58.200 -0.088 0.000 0.974 13 S CB -0.175 62.892 63.200 -0.221 0.000 0.800 13 S HN 0.593 nan 8.310 nan 0.000 0.484 14 H N 0.489 119.587 119.070 0.046 0.000 2.321 14 H HA -0.049 4.507 4.556 0.001 0.000 0.300 14 H C 2.225 177.580 175.328 0.045 0.000 1.087 14 H CA 1.512 57.564 56.048 0.006 0.000 1.319 14 H CB -0.568 29.188 29.762 -0.009 0.000 1.379 14 H HN 0.264 nan 8.280 nan 0.000 0.501 15 L N 0.148 121.506 121.223 0.224 0.000 2.056 15 L HA -0.133 4.207 4.340 0.001 0.000 0.207 15 L C 2.461 179.413 176.870 0.135 0.000 1.078 15 L CA 1.477 56.417 54.840 0.166 0.000 0.749 15 L CB -0.769 41.392 42.059 0.170 0.000 0.901 15 L HN 0.257 nan 8.230 nan 0.000 0.433 16 W N 0.339 121.611 121.300 -0.047 0.000 2.335 16 W HA -0.224 4.436 4.660 0.000 0.000 0.311 16 W C 2.328 178.774 176.519 -0.122 0.000 1.213 16 W CA 2.375 59.666 57.345 -0.089 0.000 1.274 16 W CB -0.182 29.199 29.460 -0.132 0.000 1.148 16 W HN 0.162 nan 8.180 nan 0.000 0.498 17 I N -0.253 120.369 120.570 0.086 0.000 2.163 17 I HA -0.357 3.814 4.170 0.001 0.000 0.243 17 I C 2.171 178.178 176.117 -0.184 0.000 1.085 17 I CA 1.537 62.763 61.300 -0.123 0.000 1.347 17 I CB -1.058 36.861 38.000 -0.134 0.000 1.044 17 I HN -0.155 nan 8.210 nan 0.000 0.408 18 V N 0.981 120.849 119.914 -0.077 0.000 2.295 18 V HA -0.292 3.828 4.120 0.001 0.000 0.246 18 V C 1.992 178.031 176.094 -0.091 0.000 1.049 18 V CA 2.294 64.569 62.300 -0.042 0.000 1.024 18 V CB -0.940 30.900 31.823 0.029 0.000 0.648 18 V HN 0.472 nan 8.190 nan 0.000 0.447 19 N N -0.256 118.365 118.700 -0.133 0.000 2.104 19 N HA -0.172 4.569 4.740 0.001 0.000 0.190 19 N C 1.993 177.347 175.510 -0.259 0.000 1.024 19 N CA 0.954 53.907 53.050 -0.162 0.000 0.853 19 N CB -0.112 38.278 38.487 -0.161 0.000 1.008 19 N HN 0.327 nan 8.380 nan 0.000 0.424 20 R N 0.856 121.081 120.500 -0.458 0.000 2.115 20 R HA 0.027 4.367 4.340 0.001 0.000 0.230 20 R C 2.075 178.199 176.300 -0.293 0.000 1.111 20 R CA 0.778 56.575 56.100 -0.505 0.000 0.976 20 R CB -0.720 29.042 30.300 -0.895 0.000 0.870 20 R HN 0.250 nan 8.270 nan 0.000 0.445 21 A N 1.146 123.834 122.820 -0.221 0.000 1.930 21 A HA -0.063 4.258 4.320 0.001 0.000 0.217 21 A C 2.265 179.835 177.584 -0.024 0.000 1.175 21 A CA 0.939 52.909 52.037 -0.110 0.000 0.627 21 A CB -0.399 18.569 19.000 -0.053 0.000 0.815 21 A HN 0.169 nan 8.150 nan 0.000 0.443 22 I N -0.140 120.416 120.570 -0.025 0.000 2.315 22 I HA -0.209 3.961 4.170 0.001 0.000 0.248 22 I C 1.668 177.784 176.117 -0.002 0.000 1.117 22 I CA 1.250 62.563 61.300 0.021 0.000 1.404 22 I CB -0.405 37.602 38.000 0.012 0.000 1.071 22 I HN 0.218 nan 8.210 nan 0.000 0.419 23 D N 1.058 121.422 120.400 -0.060 0.000 2.144 23 D HA -0.125 4.515 4.640 0.001 0.000 0.199 23 D C 2.255 178.540 176.300 -0.025 0.000 0.984 23 D CA 1.240 55.204 54.000 -0.061 0.000 0.834 23 D CB -0.145 40.585 40.800 -0.117 0.000 0.955 23 D HN 0.312 nan 8.370 nan 0.000 0.465 24 I N 0.366 120.920 120.570 -0.026 0.000 2.163 24 I HA -0.281 3.889 4.170 0.001 0.000 0.243 24 I C 2.414 178.625 176.117 0.157 0.000 1.085 24 I CA 0.944 62.259 61.300 0.025 0.000 1.347 24 I CB -0.183 37.791 38.000 -0.042 0.000 1.044 24 I HN -0.004 nan 8.210 nan 0.000 0.408 25 M N -0.280 119.438 119.600 0.197 0.000 2.117 25 M HA -0.190 4.291 4.480 0.001 0.000 0.262 25 M C 2.478 178.834 176.300 0.093 0.000 1.065 25 M CA 1.634 57.072 55.300 0.230 0.000 1.114 25 M CB -0.395 32.322 32.600 0.195 0.000 1.361 25 M HN 0.120 nan 8.290 nan 0.000 0.408 26 S N 0.036 115.767 115.700 0.050 0.000 2.382 26 S HA -0.065 4.405 4.470 0.001 0.000 0.228 26 S C 1.828 176.438 174.600 0.016 0.000 1.027 26 S CA 1.049 59.257 58.200 0.013 0.000 0.991 26 S CB -0.265 62.932 63.200 -0.005 0.000 0.823 26 S HN 0.430 nan 8.310 nan 0.000 0.469 27 R N 1.360 121.880 120.500 0.032 0.000 2.189 27 R HA 0.095 4.435 4.340 0.001 0.000 0.218 27 R C 0.738 177.068 176.300 0.050 0.000 1.074 27 R CA 0.220 56.338 56.100 0.031 0.000 0.991 27 R CB -0.242 30.074 30.300 0.026 0.000 0.883 27 R HN 0.278 nan 8.270 nan 0.000 0.457 28 N N 1.601 120.350 118.700 0.082 0.000 2.420 28 N HA -0.039 4.701 4.740 0.001 0.000 0.262 28 N C 0.019 175.530 175.510 0.001 0.000 1.144 28 N CA 0.545 53.642 53.050 0.077 0.000 0.952 28 N CB 1.198 39.761 38.487 0.128 0.000 1.081 28 N HN 0.071 nan 8.380 nan 0.000 0.480 29 T N -0.781 113.772 114.554 -0.001 0.000 3.182 29 T HA 0.073 4.423 4.350 0.001 0.000 0.277 29 T C 1.178 175.859 174.700 -0.032 0.000 1.013 29 T CA 0.028 62.115 62.100 -0.021 0.000 0.900 29 T CB -0.168 68.694 68.868 -0.009 0.000 1.098 29 T HN 0.505 nan 8.240 nan 0.000 0.543 30 T N -1.701 112.827 114.554 -0.045 0.000 2.954 30 T HA 0.346 4.697 4.350 0.001 0.000 0.252 30 T C 1.134 175.776 174.700 -0.097 0.000 0.983 30 T CA -0.075 61.996 62.100 -0.048 0.000 0.941 30 T CB 0.183 69.042 68.868 -0.014 0.000 1.141 30 T HN 0.221 nan 8.240 nan 0.000 0.500 31 L N 0.975 122.092 121.223 -0.177 0.000 2.758 31 L HA 0.601 4.942 4.340 0.001 0.000 0.234 31 L C -0.143 176.547 176.870 -0.299 0.000 1.049 31 L CA 0.205 54.883 54.840 -0.271 0.000 0.908 31 L CB 0.802 42.578 42.059 -0.472 0.000 1.362 31 L HN 0.043 nan 8.230 nan 0.000 0.499 32 V N 2.997 122.716 119.914 -0.326 0.000 2.555 32 V HA 0.224 4.344 4.120 0.001 0.000 0.286 32 V C 0.095 176.091 176.094 -0.163 0.000 1.044 32 V CA -0.644 61.496 62.300 -0.267 0.000 1.026 32 V CB 0.666 32.345 31.823 -0.241 0.000 0.981 32 V HN 0.092 nan 8.190 nan 0.000 0.480 33 K N 4.670 124.978 120.400 -0.153 0.000 2.316 33 K HA 0.221 4.541 4.320 0.001 0.000 0.289 33 K C 0.985 177.507 176.600 -0.130 0.000 1.070 33 K CA -0.236 55.978 56.287 -0.122 0.000 0.928 33 K CB 1.233 33.664 32.500 -0.114 0.000 1.039 33 K HN 0.543 nan 8.250 nan 0.000 0.480 34 Q N 1.094 120.837 119.800 -0.094 0.000 2.364 34 Q HA -0.178 4.162 4.340 0.001 0.000 0.209 34 Q C 1.032 176.981 176.000 -0.085 0.000 0.977 34 Q CA 1.135 56.889 55.803 -0.081 0.000 0.885 34 Q CB -0.031 28.674 28.738 -0.055 0.000 0.941 34 Q HN 0.570 nan 8.270 nan 0.000 0.464 35 D N 0.473 120.822 120.400 -0.085 0.000 2.310 35 D HA -0.100 4.541 4.640 0.001 0.000 0.212 35 D C 1.639 177.875 176.300 -0.106 0.000 0.965 35 D CA 0.618 54.580 54.000 -0.063 0.000 0.879 35 D CB 0.239 41.020 40.800 -0.031 0.000 0.921 35 D HN 0.140 nan 8.370 nan 0.000 0.510 36 R N -0.586 119.767 120.500 -0.245 0.000 2.092 36 R HA -0.029 4.311 4.340 0.001 0.000 0.231 36 R C 2.214 178.362 176.300 -0.253 0.000 1.119 36 R CA 0.838 56.608 56.100 -0.550 0.000 0.970 36 R CB -0.154 29.604 30.300 -0.904 0.000 0.864 36 R HN 0.153 nan 8.270 nan 0.000 0.440 37 V N 0.980 120.818 119.914 -0.127 0.000 2.548 37 V HA -0.172 3.948 4.120 0.001 0.000 0.249 37 V C 2.385 178.469 176.094 -0.017 0.000 1.055 37 V CA 1.779 64.061 62.300 -0.029 0.000 1.065 37 V CB -0.491 31.316 31.823 -0.027 0.000 0.681 37 V HN 0.372 nan 8.190 nan 0.000 0.462 38 A N -0.651 122.149 122.820 -0.033 0.000 1.902 38 A HA -0.282 4.038 4.320 0.001 0.000 0.217 38 A C 2.181 179.755 177.584 -0.018 0.000 1.181 38 A CA 1.889 53.907 52.037 -0.031 0.000 0.623 38 A CB -0.425 18.558 19.000 -0.027 0.000 0.818 38 A HN 0.606 nan 8.150 nan 0.000 0.443 39 Q N -0.525 119.312 119.800 0.061 0.000 2.079 39 Q HA -0.059 4.281 4.340 0.001 0.000 0.200 39 Q C 2.084 178.084 176.000 0.000 0.000 0.974 39 Q CA 1.310 57.212 55.803 0.164 0.000 0.840 39 Q CB -0.305 28.711 28.738 0.463 0.000 0.898 39 Q HN 0.673 nan 8.270 nan 0.000 0.430 40 L N 0.417 121.682 121.223 0.069 0.000 2.046 40 L HA -0.231 4.109 4.340 0.001 0.000 0.208 40 L C 1.738 178.562 176.870 -0.076 0.000 1.077 40 L CA 1.351 56.199 54.840 0.013 0.000 0.747 40 L CB -0.351 41.814 42.059 0.176 0.000 0.896 40 L HN 0.288 nan 8.230 nan 0.000 0.432 41 N N -0.800 117.858 118.700 -0.070 0.000 2.331 41 N HA -0.192 4.548 4.740 0.001 0.000 0.180 41 N C 1.766 177.161 175.510 -0.192 0.000 1.019 41 N CA 0.589 53.578 53.050 -0.101 0.000 0.881 41 N CB 0.094 38.532 38.487 -0.082 0.000 0.972 41 N HN 0.332 nan 8.380 nan 0.000 0.435 42 E N -0.072 119.957 120.200 -0.284 0.000 2.106 42 E HA -0.137 4.214 4.350 0.001 0.000 0.192 42 E C 0.121 176.271 176.600 -0.750 0.000 0.984 42 E CA 0.885 56.961 56.400 -0.541 0.000 0.806 42 E CB 0.076 29.386 29.700 -0.650 0.000 0.750 42 E HN 0.445 nan 8.360 nan 0.000 0.458 43 W N 0.769 121.897 121.300 -0.286 0.000 2.937 43 W HA 0.353 5.014 4.660 0.001 0.000 0.435 43 W C 1.583 178.001 176.519 -0.168 0.000 0.912 43 W CA -0.808 56.380 57.345 -0.261 0.000 2.209 43 W CB 0.282 29.447 29.460 -0.492 0.000 1.144 43 W HN 0.025 nan 8.180 nan 0.000 0.762 44 R N 0.041 120.525 120.500 -0.028 0.000 2.091 44 R HA -0.150 4.191 4.340 0.001 0.000 0.238 44 R C 1.706 178.049 176.300 0.073 0.000 1.136 44 R CA 2.189 58.298 56.100 0.015 0.000 0.959 44 R CB -0.361 29.917 30.300 -0.037 0.000 0.856 44 R HN 0.037 nan 8.270 nan 0.000 0.437 45 T N 0.790 115.371 114.554 0.044 0.000 2.684 45 T HA -0.146 4.204 4.350 0.001 0.000 0.267 45 T C 1.415 176.232 174.700 0.194 0.000 1.036 45 T CA 1.901 64.046 62.100 0.076 0.000 1.148 45 T CB -0.191 68.690 68.868 0.022 0.000 0.863 45 T HN 0.373 nan 8.240 nan 0.000 0.436 46 E N 0.695 121.038 120.200 0.238 0.000 2.106 46 E HA 0.011 4.361 4.350 0.001 0.000 0.192 46 E C 1.972 178.747 176.600 0.292 0.000 0.984 46 E CA 0.315 56.894 56.400 0.298 0.000 0.806 46 E CB -0.494 29.413 29.700 0.345 0.000 0.750 46 E HN 0.259 nan 8.360 nan 0.000 0.458 47 L N 1.319 122.691 121.223 0.248 0.000 1.994 47 L HA -0.190 4.150 4.340 0.001 0.000 0.208 47 L C 1.750 178.696 176.870 0.127 0.000 1.071 47 L CA 1.912 56.858 54.840 0.176 0.000 0.745 47 L CB -0.311 41.851 42.059 0.172 0.000 0.892 47 L HN 0.088 nan 8.230 nan 0.000 0.431 48 E N -0.608 119.693 120.200 0.169 0.000 2.153 48 E HA -0.216 4.134 4.350 0.001 0.000 0.194 48 E C 1.951 178.651 176.600 0.166 0.000 0.988 48 E CA 1.387 57.895 56.400 0.179 0.000 0.811 48 E CB -0.319 29.552 29.700 0.285 0.000 0.746 48 E HN 0.673 nan 8.360 nan 0.000 0.466 49 N N 0.201 119.032 118.700 0.219 0.000 2.120 49 N HA -0.133 4.608 4.740 0.001 0.000 0.188 49 N C 2.055 177.689 175.510 0.207 0.000 1.024 49 N CA 0.778 53.986 53.050 0.263 0.000 0.852 49 N CB -0.155 38.547 38.487 0.358 0.000 1.003 49 N HN 0.135 nan 8.380 nan 0.000 0.424 50 G N 1.343 110.127 108.800 -0.027 0.000 2.418 50 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 50 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 50 G C 1.483 176.164 174.900 -0.365 0.000 1.158 50 G CA 0.402 45.121 45.100 -0.634 0.000 0.771 50 G HN 0.190 nan 8.290 nan 0.000 0.545 51 I N -0.826 119.677 120.570 -0.111 0.000 2.286 51 I HA -0.175 3.996 4.170 0.001 0.000 0.248 51 I C 2.444 178.612 176.117 0.084 0.000 1.115 51 I CA 1.197 62.498 61.300 0.002 0.000 1.392 51 I CB -0.215 37.845 38.000 0.100 0.000 1.065 51 I HN 0.246 nan 8.210 nan 0.000 0.418 52 Y N 1.526 121.825 120.300 -0.002 0.000 2.184 52 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 52 Y C 2.559 178.523 175.900 0.107 0.000 1.129 52 Y CA 1.175 59.324 58.100 0.082 0.000 1.144 52 Y CB -0.389 38.078 38.460 0.013 0.000 0.995 52 Y HN 0.077 nan 8.280 nan 0.000 0.513 53 A N 0.851 123.698 122.820 0.044 0.000 1.986 53 A HA -0.227 4.094 4.320 0.001 0.000 0.220 53 A C 2.387 179.877 177.584 -0.156 0.000 1.171 53 A CA 1.936 53.965 52.037 -0.013 0.000 0.640 53 A CB -1.535 17.501 19.000 0.060 0.000 0.811 53 A HN 0.641 nan 8.150 nan 0.000 0.451 54 A N -0.124 122.446 122.820 -0.417 0.000 1.986 54 A HA -0.209 4.112 4.320 0.001 0.000 0.220 54 A C 1.735 179.243 177.584 -0.127 0.000 1.171 54 A CA 1.967 53.722 52.037 -0.469 0.000 0.640 54 A CB -0.470 17.742 19.000 -1.313 0.000 0.811 54 A HN 0.535 nan 8.150 nan 0.000 0.451 55 N N -2.451 116.124 118.700 -0.208 0.000 2.280 55 N HA 0.147 4.887 4.740 0.001 0.000 0.192 55 N C 0.088 175.275 175.510 -0.539 0.000 1.109 55 N CA 0.523 53.505 53.050 -0.114 0.000 0.855 55 N CB 0.144 38.510 38.487 -0.201 0.000 0.974 55 N HN 0.638 nan 8.380 nan 0.000 0.482 56 Y N -0.078 120.025 120.300 -0.327 0.000 2.499 56 Y HA 0.277 4.827 4.550 0.000 0.000 0.253 56 Y C 0.131 175.470 175.900 -0.935 0.000 1.105 56 Y CA -0.428 57.383 58.100 -0.482 0.000 1.240 56 Y CB 0.771 39.022 38.460 -0.349 0.000 1.289 56 Y HN -0.027 nan 8.280 nan 0.000 0.534 57 E N -0.834 118.815 120.200 -0.919 0.000 2.430 57 E HA 0.324 4.675 4.350 0.001 0.000 0.279 57 E C -1.594 174.723 176.600 -0.472 0.000 1.003 57 E CA -1.051 54.889 56.400 -0.766 0.000 0.801 57 E CB 1.079 30.688 29.700 -0.151 0.000 1.313 57 E HN 0.031 nan 8.360 nan 0.000 0.459 58 N N 1.278 119.876 118.700 -0.171 0.000 2.503 58 N HA 0.134 4.874 4.740 0.001 0.000 0.267 58 N C -1.598 173.668 175.510 -0.407 0.000 1.214 58 N CA -1.300 51.718 53.050 -0.053 0.000 0.959 58 N CB 0.900 39.424 38.487 0.061 0.000 1.142 58 N HN 0.445 nan 8.380 nan 0.000 0.455 59 P HA -0.021 nan 4.420 nan 0.000 0.255 59 P C 0.205 177.497 177.300 -0.013 0.000 1.248 59 P CA 0.672 63.670 63.100 -0.170 0.000 0.807 59 P CB 0.176 31.821 31.700 -0.092 0.000 1.150 60 Y N 0.641 121.078 120.300 0.229 0.000 2.193 60 Y HA -0.204 4.347 4.550 0.002 0.000 0.285 60 Y C 2.280 178.427 175.900 0.412 0.000 1.166 60 Y CA 1.169 59.441 58.100 0.288 0.000 1.181 60 Y CB -2.113 36.413 38.460 0.109 0.000 0.976 60 Y HN 0.118 nan 8.280 nan 0.000 0.520 61 Y N -0.328 120.029 120.300 0.095 0.000 2.571 61 Y HA 0.308 4.858 4.550 -0.000 0.000 0.275 61 Y C -0.359 175.350 175.900 -0.319 0.000 1.179 61 Y CA -1.785 56.139 58.100 -0.293 0.000 1.242 61 Y CB -1.422 36.547 38.460 -0.818 0.000 1.126 61 Y HN 0.161 nan 8.280 nan 0.000 0.524 62 D N 2.238 122.690 120.400 0.085 0.000 2.802 62 D HA -0.329 4.311 4.640 0.001 0.000 0.229 62 D C -0.407 175.740 176.300 -0.255 0.000 1.203 62 D CA 1.205 55.182 54.000 -0.037 0.000 0.712 62 D CB -1.573 39.245 40.800 0.031 0.000 0.973 62 D HN 0.823 nan 8.370 nan 0.000 0.407 63 N N -0.607 117.896 118.700 -0.329 0.000 2.740 63 N HA -0.271 4.469 4.740 0.001 0.000 0.248 63 N C -0.209 174.896 175.510 -0.674 0.000 1.062 63 N CA 0.490 53.295 53.050 -0.408 0.000 0.704 63 N CB -0.720 37.662 38.487 -0.176 0.000 0.968 63 N HN 0.411 nan 8.380 nan 0.000 0.547 64 S N -3.389 111.444 115.700 -1.444 0.000 3.382 64 S HA -0.234 4.237 4.470 0.001 0.000 0.293 64 S C 1.345 175.720 174.600 -0.376 0.000 1.262 64 S CA 1.512 59.063 58.200 -1.081 0.000 0.969 64 S CB -1.711 61.178 63.200 -0.518 0.000 1.136 64 S HN 0.828 nan 8.310 nan 0.000 0.635 65 T N -2.642 111.731 114.554 -0.301 0.000 3.014 65 T HA 0.370 4.720 4.350 0.001 0.000 0.250 65 T C 0.733 175.651 174.700 0.363 0.000 1.060 65 T CA 0.505 62.651 62.100 0.078 0.000 1.040 65 T CB -0.436 68.425 68.868 -0.012 0.000 0.971 65 T HN 0.498 nan 8.240 nan 0.000 0.497 66 F N 0.894 120.864 119.950 0.035 0.000 3.100 66 F HA -0.275 4.253 4.527 0.002 0.000 0.283 66 F C 1.746 177.844 175.800 0.496 0.000 0.900 66 F CA -0.031 58.046 58.000 0.128 0.000 1.010 66 F CB -2.074 36.910 39.000 -0.027 0.000 1.029 66 F HN 0.401 nan 8.300 nan 0.000 0.637 67 A N 0.061 123.152 122.820 0.450 0.000 1.940 67 A HA -0.209 4.111 4.320 0.001 0.000 0.219 67 A C 2.226 180.137 177.584 0.544 0.000 1.176 67 A CA 2.039 54.284 52.037 0.345 0.000 0.631 67 A CB -0.752 18.245 19.000 -0.006 0.000 0.814 67 A HN 0.733 nan 8.150 nan 0.000 0.446 68 S N -1.125 114.926 115.700 0.585 0.000 2.603 68 S HA -0.073 4.398 4.470 0.001 0.000 0.229 68 S C 1.162 176.214 174.600 0.753 0.000 0.972 68 S CA 0.720 59.252 58.200 0.553 0.000 0.935 68 S CB -0.831 62.617 63.200 0.413 0.000 0.769 68 S HN 0.772 nan 8.310 nan 0.000 0.536 69 H N -0.402 119.117 119.070 0.748 0.000 2.539 69 H HA 0.334 4.891 4.556 0.000 0.000 0.269 69 H C -0.770 174.816 175.328 0.430 0.000 0.980 69 H CA -0.082 56.343 56.048 0.629 0.000 1.152 69 H CB 0.142 30.231 29.762 0.545 0.000 1.407 69 H HN 0.409 nan 8.280 nan 0.000 0.564 70 F N 0.468 120.778 119.950 0.599 0.000 2.561 70 F HA 0.349 4.876 4.527 0.000 0.000 0.321 70 F C -0.656 175.408 175.800 0.440 0.000 1.065 70 F CA -1.195 57.086 58.000 0.469 0.000 0.934 70 F CB 1.686 40.905 39.000 0.364 0.000 1.215 70 F HN -0.103 nan 8.300 nan 0.000 0.471 71 Y N 1.864 122.389 120.300 0.375 0.000 2.275 71 Y HA 0.235 4.785 4.550 0.000 0.000 0.319 71 Y C -1.692 174.315 175.900 0.178 0.000 1.204 71 Y CA -1.214 57.035 58.100 0.248 0.000 1.136 71 Y CB 0.912 39.500 38.460 0.213 0.000 1.228 71 Y HN 0.602 nan 8.280 nan 0.000 0.413 72 D N 8.959 129.125 120.400 -0.391 0.000 2.380 72 D HA 0.273 4.913 4.640 0.001 0.000 0.230 72 D C -1.790 174.105 176.300 -0.675 0.000 1.154 72 D CA -2.249 51.532 54.000 -0.366 0.000 0.859 72 D CB 2.053 42.736 40.800 -0.194 0.000 1.045 72 D HN 0.389 nan 8.370 nan 0.000 0.495 73 P HA -0.124 nan 4.420 nan 0.000 0.221 73 P C 0.545 177.799 177.300 -0.077 0.000 1.145 73 P CA 0.729 63.644 63.100 -0.308 0.000 0.795 73 P CB 0.666 32.206 31.700 -0.267 0.000 0.775 74 D N 0.280 120.609 120.400 -0.118 0.000 2.183 74 D HA -0.080 4.560 4.640 0.001 0.000 0.203 74 D C 1.296 177.569 176.300 -0.045 0.000 0.969 74 D CA 1.183 55.152 54.000 -0.051 0.000 0.842 74 D CB -0.250 40.512 40.800 -0.062 0.000 0.957 74 D HN 0.408 nan 8.370 nan 0.000 0.484 75 N N -1.369 117.276 118.700 -0.092 0.000 2.159 75 N HA 0.126 4.866 4.740 0.001 0.000 0.217 75 N C 1.229 176.702 175.510 -0.061 0.000 1.223 75 N CA 0.563 53.575 53.050 -0.064 0.000 0.896 75 N CB 0.308 38.755 38.487 -0.067 0.000 1.064 75 N HN 0.016 nan 8.380 nan 0.000 0.518 76 G N 0.301 109.015 108.800 -0.143 0.000 2.225 76 G HA2 -0.332 3.628 3.960 0.001 0.000 0.267 76 G HA3 -0.332 3.628 3.960 0.001 0.000 0.267 76 G C -0.450 174.461 174.900 0.018 0.000 1.024 76 G CA 0.734 45.798 45.100 -0.059 0.000 0.784 76 G HN 0.526 nan 8.290 nan 0.000 0.507 77 K N -0.823 119.528 120.400 -0.083 0.000 2.340 77 K HA 0.702 5.022 4.320 0.001 0.000 0.244 77 K C 0.344 176.969 176.600 0.042 0.000 0.973 77 K CA -0.378 55.910 56.287 0.002 0.000 0.828 77 K CB 1.905 34.374 32.500 -0.052 0.000 1.226 77 K HN 0.108 nan 8.250 nan 0.000 0.437 78 T N -0.773 113.835 114.554 0.089 0.000 2.888 78 T HA 0.132 4.483 4.350 0.001 0.000 0.283 78 T C 0.835 175.559 174.700 0.040 0.000 1.013 78 T CA -0.295 61.903 62.100 0.163 0.000 0.938 78 T CB 0.182 69.171 68.868 0.202 0.000 1.298 78 T HN 0.613 nan 8.240 nan 0.000 0.580 79 Y N 0.167 120.390 120.300 -0.128 0.000 2.583 79 Y HA 0.509 5.060 4.550 0.001 0.000 0.293 79 Y C 0.200 175.988 175.900 -0.186 0.000 1.157 79 Y CA -0.172 57.798 58.100 -0.217 0.000 1.315 79 Y CB -0.409 37.807 38.460 -0.406 0.000 1.021 79 Y HN 0.252 nan 8.280 nan 0.000 0.536 80 I N 3.031 123.247 120.570 -0.589 0.000 2.389 80 I HA 0.360 4.530 4.170 0.001 0.000 0.288 80 I C -2.458 173.466 176.117 -0.322 0.000 0.999 80 I CA -2.566 58.438 61.300 -0.493 0.000 1.129 80 I CB 1.676 39.325 38.000 -0.585 0.000 1.288 80 I HN -0.144 nan 8.210 nan 0.000 0.444 81 P HA 0.058 nan 4.420 nan 0.000 0.264 81 P C -0.282 176.720 177.300 -0.498 0.000 1.183 81 P CA 0.317 63.047 63.100 -0.617 0.000 0.763 81 P CB 0.063 31.300 31.700 -0.772 0.000 0.807 82 F N -1.063 118.862 119.950 -0.042 0.000 2.825 82 F HA -0.286 4.242 4.527 0.001 0.000 0.358 82 F C 1.054 176.838 175.800 -0.028 0.000 0.639 82 F CA 0.715 58.698 58.000 -0.029 0.000 1.153 82 F CB -2.475 36.506 39.000 -0.032 0.000 1.610 82 F HN 0.353 nan 8.300 nan 0.000 0.305 83 A N 0.454 123.304 122.820 0.050 0.000 2.287 83 A HA 0.557 4.878 4.320 0.001 0.000 0.273 83 A C 0.798 178.420 177.584 0.064 0.000 1.091 83 A CA -0.524 51.534 52.037 0.034 0.000 0.817 83 A CB 0.523 19.492 19.000 -0.052 0.000 1.069 83 A HN 0.091 nan 8.150 nan 0.000 0.492 84 K N 0.628 121.074 120.400 0.076 0.000 2.295 84 K HA 0.263 4.584 4.320 0.001 0.000 0.270 84 K C -0.037 176.648 176.600 0.142 0.000 1.011 84 K CA 0.046 56.387 56.287 0.090 0.000 0.953 84 K CB 0.960 33.500 32.500 0.066 0.000 0.956 84 K HN 0.813 nan 8.250 nan 0.000 0.477 85 Q N -0.147 119.748 119.800 0.157 0.000 2.333 85 Q HA 0.580 4.921 4.340 0.001 0.000 0.266 85 Q C 0.712 176.822 176.000 0.183 0.000 1.053 85 Q CA -0.623 55.334 55.803 0.256 0.000 0.890 85 Q CB 0.501 29.464 28.738 0.375 0.000 1.337 85 Q HN 0.435 nan 8.270 nan 0.000 0.474 86 A N 0.284 123.271 122.820 0.278 0.000 1.972 86 A HA -0.217 4.103 4.320 0.001 0.000 0.219 86 A C 1.933 179.494 177.584 -0.038 0.000 1.169 86 A CA 1.966 54.111 52.037 0.180 0.000 0.635 86 A CB -0.601 18.609 19.000 0.350 0.000 0.810 86 A HN 0.768 nan 8.150 nan 0.000 0.446 87 K N 0.281 120.541 120.400 -0.233 0.000 2.001 87 K HA -0.207 4.113 4.320 0.001 0.000 0.208 87 K C 2.107 178.610 176.600 -0.161 0.000 1.048 87 K CA 1.684 57.766 56.287 -0.342 0.000 0.932 87 K CB -0.234 31.814 32.500 -0.754 0.000 0.715 87 K HN 0.748 nan 8.250 nan 0.000 0.437 88 E N -0.658 119.472 120.200 -0.117 0.000 2.107 88 E HA -0.122 4.228 4.350 0.001 0.000 0.191 88 E C 1.580 178.091 176.600 -0.150 0.000 0.982 88 E CA 1.491 57.835 56.400 -0.092 0.000 0.809 88 E CB -0.257 29.415 29.700 -0.046 0.000 0.756 88 E HN 0.156 nan 8.360 nan 0.000 0.459 89 T N 0.800 115.233 114.554 -0.202 0.000 2.770 89 T HA -0.032 4.318 4.350 0.001 0.000 0.263 89 T C 1.919 176.400 174.700 -0.366 0.000 1.039 89 T CA 1.248 63.131 62.100 -0.361 0.000 1.142 89 T CB -0.513 68.052 68.868 -0.506 0.000 0.868 89 T HN 0.468 nan 8.240 nan 0.000 0.435 90 G N 1.194 109.841 108.800 -0.255 0.000 2.418 90 G HA2 -0.058 3.902 3.960 0.001 0.000 0.217 90 G HA3 -0.058 3.902 3.960 0.001 0.000 0.217 90 G C 1.821 176.811 174.900 0.149 0.000 1.158 90 G CA 0.894 46.031 45.100 0.062 0.000 0.771 90 G HN 0.570 nan 8.290 nan 0.000 0.545 91 A N 0.686 123.532 122.820 0.044 0.000 1.930 91 A HA 0.011 4.332 4.320 0.001 0.000 0.217 91 A C 2.194 179.803 177.584 0.041 0.000 1.175 91 A CA 2.085 54.157 52.037 0.058 0.000 0.627 91 A CB -0.418 18.573 19.000 -0.014 0.000 0.815 91 A HN 0.418 nan 8.150 nan 0.000 0.443 92 K N -1.438 118.883 120.400 -0.130 0.000 2.032 92 K HA -0.216 4.105 4.320 0.001 0.000 0.209 92 K C 1.670 178.077 176.600 -0.321 0.000 1.048 92 K CA 2.000 58.112 56.287 -0.292 0.000 0.927 92 K CB -0.370 31.808 32.500 -0.536 0.000 0.712 92 K HN 0.498 nan 8.250 nan 0.000 0.441 93 Y N -0.553 119.739 120.300 -0.015 0.000 2.457 93 Y HA -0.064 4.487 4.550 0.000 0.000 0.292 93 Y C 1.901 177.813 175.900 0.020 0.000 1.125 93 Y CA 0.542 58.607 58.100 -0.059 0.000 1.254 93 Y CB -0.389 38.081 38.460 0.017 0.000 1.012 93 Y HN 0.134 nan 8.280 nan 0.000 0.555 94 F N 1.065 121.069 119.950 0.091 0.000 2.146 94 F HA -0.148 4.379 4.527 0.000 0.000 0.298 94 F C 1.967 177.848 175.800 0.135 0.000 1.096 94 F CA 1.645 59.701 58.000 0.093 0.000 1.275 94 F CB -0.126 38.939 39.000 0.109 0.000 1.008 94 F HN -0.160 nan 8.300 nan 0.000 0.480 95 K N 0.145 120.739 120.400 0.324 0.000 2.062 95 K HA -0.063 4.258 4.320 0.001 0.000 0.205 95 K C 2.119 178.671 176.600 -0.081 0.000 1.051 95 K CA 1.374 57.762 56.287 0.169 0.000 0.941 95 K CB -0.339 32.263 32.500 0.170 0.000 0.719 95 K HN 0.323 nan 8.250 nan 0.000 0.440 96 L N 0.777 121.929 121.223 -0.118 0.000 2.046 96 L HA -0.196 4.145 4.340 0.001 0.000 0.208 96 L C 2.586 179.389 176.870 -0.112 0.000 1.077 96 L CA 1.100 55.815 54.840 -0.208 0.000 0.747 96 L CB -0.533 41.222 42.059 -0.506 0.000 0.896 96 L HN 0.219 nan 8.230 nan 0.000 0.432 97 A N 0.119 122.908 122.820 -0.051 0.000 1.902 97 A HA -0.143 4.177 4.320 0.001 0.000 0.217 97 A C 2.381 179.940 177.584 -0.041 0.000 1.181 97 A CA 1.766 53.823 52.037 0.033 0.000 0.623 97 A CB -1.231 17.672 19.000 -0.161 0.000 0.818 97 A HN 0.451 nan 8.150 nan 0.000 0.443 98 G N -0.427 108.097 108.800 -0.460 0.000 2.418 98 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 98 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 98 G C 1.412 175.806 174.900 -0.845 0.000 1.158 98 G CA 0.946 45.094 45.100 -1.586 0.000 0.771 98 G HN 0.671 nan 8.290 nan 0.000 0.545 99 E N 0.621 120.544 120.200 -0.462 0.000 2.077 99 E HA -0.081 4.269 4.350 0.001 0.000 0.193 99 E C 2.867 179.408 176.600 -0.099 0.000 0.989 99 E CA 1.126 57.415 56.400 -0.185 0.000 0.800 99 E CB -0.136 29.507 29.700 -0.096 0.000 0.746 99 E HN 0.347 nan 8.360 nan 0.000 0.452 100 S N 0.397 116.065 115.700 -0.053 0.000 2.368 100 S HA -0.176 4.294 4.470 0.001 0.000 0.225 100 S C 1.732 176.316 174.600 -0.026 0.000 1.030 100 S CA 0.961 59.162 58.200 0.002 0.000 0.999 100 S CB -0.345 62.905 63.200 0.084 0.000 0.844 100 S HN 0.334 nan 8.310 nan 0.000 0.459 101 Y N 2.486 122.677 120.300 -0.182 0.000 2.145 101 Y HA -0.136 4.415 4.550 0.000 0.000 0.286 101 Y C 2.058 177.869 175.900 -0.147 0.000 1.145 101 Y CA 1.565 59.548 58.100 -0.195 0.000 1.148 101 Y CB -0.236 38.022 38.460 -0.336 0.000 0.981 101 Y HN 0.107 nan 8.280 nan 0.000 0.507 102 K N -0.258 120.097 120.400 -0.075 0.000 2.209 102 K HA -0.141 4.179 4.320 0.001 0.000 0.204 102 K C 0.934 177.469 176.600 -0.108 0.000 1.048 102 K CA 1.192 57.428 56.287 -0.085 0.000 0.940 102 K CB -0.199 32.297 32.500 -0.007 0.000 0.729 102 K HN 0.367 nan 8.250 nan 0.000 0.451 103 N N 0.991 119.633 118.700 -0.096 0.000 2.314 103 N HA 0.006 4.747 4.740 0.001 0.000 0.200 103 N C -0.413 175.039 175.510 -0.097 0.000 1.135 103 N CA 0.246 53.250 53.050 -0.075 0.000 0.835 103 N CB 0.693 39.154 38.487 -0.044 0.000 0.989 103 N HN -0.056 nan 8.380 nan 0.000 0.478 104 K N 0.112 120.413 120.400 -0.164 0.000 3.209 104 K HA -0.176 4.145 4.320 0.001 0.000 0.289 104 K C -0.501 176.013 176.600 -0.143 0.000 1.191 104 K CA 0.548 56.730 56.287 -0.175 0.000 0.851 104 K CB -1.470 30.964 32.500 -0.111 0.000 1.242 104 K HN 0.174 nan 8.250 nan 0.000 0.480 105 D N 0.506 120.829 120.400 -0.128 0.000 2.564 105 D HA 0.117 4.758 4.640 0.001 0.000 0.226 105 D C 1.128 177.320 176.300 -0.180 0.000 1.149 105 D CA -0.224 53.705 54.000 -0.119 0.000 0.994 105 D CB 0.279 41.044 40.800 -0.059 0.000 1.029 105 D HN -0.025 nan 8.370 nan 0.000 0.517 106 M N 1.580 120.976 119.600 -0.339 0.000 2.108 106 M HA -0.154 4.326 4.480 0.001 0.000 0.261 106 M C 1.752 177.773 176.300 -0.466 0.000 1.066 106 M CA 1.316 56.279 55.300 -0.563 0.000 1.107 106 M CB -0.614 31.110 32.600 -1.460 0.000 1.356 106 M HN 0.263 nan 8.290 nan 0.000 0.406 107 K N -0.121 120.028 120.400 -0.419 0.000 2.026 107 K HA -0.226 4.095 4.320 0.001 0.000 0.208 107 K C 2.176 178.756 176.600 -0.033 0.000 1.048 107 K CA 1.600 57.824 56.287 -0.104 0.000 0.929 107 K CB -0.172 32.311 32.500 -0.028 0.000 0.713 107 K HN 0.235 nan 8.250 nan 0.000 0.439 108 Q N 0.436 120.186 119.800 -0.082 0.000 2.079 108 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 108 Q C 1.846 177.834 176.000 -0.020 0.000 0.974 108 Q CA 1.625 57.375 55.803 -0.089 0.000 0.840 108 Q CB -0.114 28.607 28.738 -0.028 0.000 0.898 108 Q HN 0.317 nan 8.270 nan 0.000 0.430 109 A N -0.481 122.323 122.820 -0.027 0.000 1.877 109 A HA -0.142 4.179 4.320 0.001 0.000 0.216 109 A C 1.765 179.157 177.584 -0.320 0.000 1.186 109 A CA 1.457 53.437 52.037 -0.095 0.000 0.620 109 A CB -0.874 18.058 19.000 -0.113 0.000 0.822 109 A HN 0.489 nan 8.150 nan 0.000 0.443 110 F N -1.759 118.154 119.950 -0.062 0.000 2.367 110 F HA 0.040 4.568 4.527 0.001 0.000 0.298 110 F C 1.870 177.632 175.800 -0.062 0.000 1.094 110 F CA 0.764 58.704 58.000 -0.100 0.000 1.409 110 F CB -0.491 38.526 39.000 0.028 0.000 1.064 110 F HN 0.364 nan 8.300 nan 0.000 0.528 111 F N -0.367 119.555 119.950 -0.046 0.000 2.113 111 F HA -0.241 4.287 4.527 0.001 0.000 0.297 111 F C 2.087 177.779 175.800 -0.181 0.000 1.103 111 F CA 1.603 59.519 58.000 -0.140 0.000 1.248 111 F CB -0.839 37.998 39.000 -0.272 0.000 0.999 111 F HN -0.095 nan 8.300 nan 0.000 0.475 112 Y N -0.023 120.179 120.300 -0.164 0.000 2.293 112 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 112 Y C 2.259 177.968 175.900 -0.318 0.000 1.137 112 Y CA 1.195 59.138 58.100 -0.262 0.000 1.202 112 Y CB -1.152 37.307 38.460 -0.001 0.000 0.990 112 Y HN 0.195 nan 8.280 nan 0.000 0.537 113 L N -0.124 120.936 121.223 -0.272 0.000 2.046 113 L HA -0.044 4.296 4.340 0.001 0.000 0.208 113 L C 2.428 179.151 176.870 -0.245 0.000 1.077 113 L CA 2.135 56.688 54.840 -0.479 0.000 0.747 113 L CB -1.220 40.273 42.059 -0.943 0.000 0.896 113 L HN 0.179 nan 8.230 nan 0.000 0.432 114 G N -0.386 108.282 108.800 -0.221 0.000 2.440 114 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 114 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 114 G C 1.630 176.405 174.900 -0.208 0.000 1.154 114 G CA 1.185 46.185 45.100 -0.167 0.000 0.767 114 G HN 0.433 nan 8.290 nan 0.000 0.552 115 L N 0.381 121.374 121.223 -0.384 0.000 2.017 115 L HA -0.112 4.228 4.340 0.001 0.000 0.208 115 L C 3.127 180.012 176.870 0.023 0.000 1.073 115 L CA 1.431 56.035 54.840 -0.393 0.000 0.745 115 L CB -0.518 41.088 42.059 -0.755 0.000 0.894 115 L HN 0.344 nan 8.230 nan 0.000 0.432 116 S N -0.028 115.764 115.700 0.154 0.000 2.370 116 S HA -0.164 4.307 4.470 0.001 0.000 0.226 116 S C 1.974 176.762 174.600 0.313 0.000 1.033 116 S CA 1.261 59.687 58.200 0.376 0.000 1.011 116 S CB -0.241 63.192 63.200 0.387 0.000 0.852 116 S HN 0.294 nan 8.310 nan 0.000 0.457 117 L N 0.180 121.512 121.223 0.182 0.000 2.131 117 L HA -0.094 4.246 4.340 0.001 0.000 0.210 117 L C 2.434 179.353 176.870 0.082 0.000 1.092 117 L CA 1.734 56.651 54.840 0.128 0.000 0.759 117 L CB -0.698 41.417 42.059 0.095 0.000 0.903 117 L HN 0.499 nan 8.230 nan 0.000 0.435 118 H N -0.745 118.265 119.070 -0.099 0.000 2.321 118 H HA -0.221 4.335 4.556 0.001 0.000 0.300 118 H C 2.188 177.361 175.328 -0.257 0.000 1.087 118 H CA 2.060 57.928 56.048 -0.300 0.000 1.319 118 H CB -0.048 29.337 29.762 -0.628 0.000 1.379 118 H HN 0.176 nan 8.280 nan 0.000 0.501 119 Y N -0.371 120.010 120.300 0.136 0.000 2.181 119 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 119 Y C 2.472 178.401 175.900 0.048 0.000 1.146 119 Y CA 1.126 59.280 58.100 0.089 0.000 1.164 119 Y CB -0.547 37.963 38.460 0.082 0.000 0.982 119 Y HN 0.286 nan 8.280 nan 0.000 0.515 120 L N 0.037 121.332 121.223 0.121 0.000 2.046 120 L HA -0.048 4.292 4.340 0.001 0.000 0.208 120 L C 2.371 179.270 176.870 0.049 0.000 1.077 120 L CA 2.213 57.036 54.840 -0.028 0.000 0.747 120 L CB -1.211 40.633 42.059 -0.359 0.000 0.896 120 L HN 0.177 nan 8.230 nan 0.000 0.432 121 G N -1.114 107.740 108.800 0.089 0.000 2.418 121 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 121 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 121 G C 1.321 176.375 174.900 0.255 0.000 1.158 121 G CA 0.837 46.047 45.100 0.185 0.000 0.771 121 G HN 0.417 nan 8.290 nan 0.000 0.545 122 D N 0.265 120.735 120.400 0.116 0.000 2.117 122 D HA -0.127 4.513 4.640 0.001 0.000 0.197 122 D C 2.904 179.096 176.300 -0.180 0.000 0.987 122 D CA 1.534 55.397 54.000 -0.228 0.000 0.829 122 D CB -0.384 40.263 40.800 -0.255 0.000 0.961 122 D HN 0.331 nan 8.370 nan 0.000 0.460 123 V N -1.133 118.812 119.914 0.052 0.000 3.241 123 V HA -0.070 4.050 4.120 0.001 0.000 0.269 123 V C 1.176 177.344 176.094 0.125 0.000 1.151 123 V CA 1.230 63.607 62.300 0.129 0.000 1.158 123 V CB -0.861 31.082 31.823 0.201 0.000 0.764 123 V HN -0.044 nan 8.190 nan 0.000 0.508 124 N N -0.097 118.693 118.700 0.151 0.000 2.412 124 N HA 0.031 4.771 4.740 0.001 0.000 0.184 124 N C 0.924 176.568 175.510 0.224 0.000 1.101 124 N CA 0.175 53.365 53.050 0.234 0.000 0.881 124 N CB 0.005 38.683 38.487 0.319 0.000 0.969 124 N HN 0.449 nan 8.380 nan 0.000 0.459 125 Q N 0.914 120.650 119.800 -0.108 0.000 2.349 125 Q HA 0.159 4.500 4.340 0.001 0.000 0.254 125 Q C -1.897 174.005 176.000 -0.164 0.000 0.980 125 Q CA -1.947 53.530 55.803 -0.544 0.000 0.924 125 Q CB 1.325 29.292 28.738 -1.285 0.000 1.209 125 Q HN 0.110 nan 8.270 nan 0.000 0.445 126 P HA -0.218 nan 4.420 nan 0.000 0.218 126 P C 1.117 178.482 177.300 0.108 0.000 1.154 126 P CA 1.836 64.965 63.100 0.048 0.000 0.872 126 P CB 0.112 31.840 31.700 0.048 0.000 0.790 127 M N -2.395 117.220 119.600 0.026 0.000 2.149 127 M HA -0.205 4.275 4.480 0.001 0.000 0.261 127 M C 2.146 178.549 176.300 0.172 0.000 1.064 127 M CA 1.621 57.003 55.300 0.136 0.000 1.102 127 M CB -0.941 31.632 32.600 -0.046 0.000 1.369 127 M HN 0.144 nan 8.290 nan 0.000 0.408 128 H N -0.714 118.341 119.070 -0.024 0.000 2.495 128 H HA 0.076 4.632 4.556 0.000 0.000 0.287 128 H C 1.838 177.227 175.328 0.102 0.000 1.033 128 H CA 1.313 57.299 56.048 -0.104 0.000 1.307 128 H CB 0.222 29.773 29.762 -0.353 0.000 1.401 128 H HN 0.395 nan 8.280 nan 0.000 0.555 129 A N 0.248 123.163 122.820 0.159 0.000 2.275 129 A HA 0.375 4.696 4.320 0.001 0.000 0.212 129 A C 1.865 179.440 177.584 -0.015 0.000 1.201 129 A CA 0.691 52.789 52.037 0.101 0.000 0.843 129 A CB 0.159 19.205 19.000 0.076 0.000 0.873 129 A HN 0.323 nan 8.150 nan 0.000 0.492 130 A N -0.884 121.910 122.820 -0.044 0.000 2.603 130 A HA 0.406 4.726 4.320 0.001 0.000 0.277 130 A C 0.457 177.999 177.584 -0.070 0.000 1.158 130 A CA 0.157 52.045 52.037 -0.248 0.000 0.962 130 A CB -0.591 17.873 19.000 -0.895 0.000 1.189 130 A HN 0.483 nan 8.150 nan 0.000 0.552 131 N N -1.233 117.552 118.700 0.141 0.000 2.735 131 N HA -0.213 4.527 4.740 0.001 0.000 0.248 131 N C -0.596 174.936 175.510 0.037 0.000 1.083 131 N CA 0.589 53.716 53.050 0.128 0.000 0.703 131 N CB -1.278 37.235 38.487 0.042 0.000 1.005 131 N HN 0.563 nan 8.380 nan 0.000 0.550 132 F N 1.853 121.830 119.950 0.046 0.000 2.334 132 F HA 0.336 4.864 4.527 0.001 0.000 0.367 132 F C 1.015 176.871 175.800 0.093 0.000 1.115 132 F CA -0.295 57.737 58.000 0.053 0.000 1.116 132 F CB 0.480 39.595 39.000 0.190 0.000 1.230 132 F HN 0.051 nan 8.300 nan 0.000 0.484 133 T N 1.113 115.349 114.554 -0.529 0.000 2.893 133 T HA 0.203 4.554 4.350 0.001 0.000 0.279 133 T C 1.077 175.435 174.700 -0.569 0.000 0.991 133 T CA -0.700 61.034 62.100 -0.611 0.000 0.950 133 T CB 1.063 69.311 68.868 -1.034 0.000 1.223 133 T HN 0.675 nan 8.240 nan 0.000 0.585 134 N N -0.694 117.692 118.700 -0.522 0.000 2.520 134 N HA 0.028 4.768 4.740 0.001 0.000 0.185 134 N C 1.330 176.688 175.510 -0.252 0.000 1.068 134 N CA 0.273 53.150 53.050 -0.287 0.000 0.911 134 N CB -0.162 38.179 38.487 -0.244 0.000 0.961 134 N HN 0.533 nan 8.380 nan 0.000 0.446 135 L N -0.307 120.714 121.223 -0.336 0.000 2.590 135 L HA 0.173 4.514 4.340 0.001 0.000 0.227 135 L C 0.540 177.251 176.870 -0.266 0.000 1.099 135 L CA -0.159 54.539 54.840 -0.236 0.000 0.872 135 L CB 0.357 42.296 42.059 -0.200 0.000 1.088 135 L HN -0.063 nan 8.230 nan 0.000 0.479 136 S N -0.586 114.823 115.700 -0.485 0.000 2.585 136 S HA 0.086 4.557 4.470 0.001 0.000 0.273 136 S C -0.497 173.906 174.600 -0.328 0.000 1.339 136 S CA -0.249 57.630 58.200 -0.535 0.000 1.028 136 S CB 0.517 63.029 63.200 -1.146 0.000 0.906 136 S HN 0.083 nan 8.310 nan 0.000 0.528 137 Y N 3.549 123.741 120.300 -0.180 0.000 2.402 137 Y HA 0.327 4.877 4.550 0.000 0.000 0.333 137 Y C -2.479 173.515 175.900 0.157 0.000 1.076 137 Y CA -2.262 55.830 58.100 -0.015 0.000 1.299 137 Y CB 0.246 38.703 38.460 -0.005 0.000 1.197 137 Y HN 0.372 nan 8.280 nan 0.000 0.517 138 P HA 0.116 nan 4.420 nan 0.000 0.282 138 P C -1.538 175.706 177.300 -0.094 0.000 1.262 138 P CA -0.443 62.291 63.100 -0.611 0.000 0.773 138 P CB 0.576 31.977 31.700 -0.500 0.000 0.879 139 Q N 2.105 121.914 119.800 0.014 0.000 2.315 139 Q HA 0.347 4.688 4.340 0.001 0.000 0.289 139 Q C 1.120 177.204 176.000 0.140 0.000 1.044 139 Q CA 0.424 56.251 55.803 0.039 0.000 0.920 139 Q CB -0.352 28.421 28.738 0.058 0.000 1.214 139 Q HN 0.752 nan 8.270 nan 0.000 0.392 140 G N 1.650 110.508 108.800 0.097 0.000 2.217 140 G HA2 -0.357 3.603 3.960 0.001 0.000 0.246 140 G HA3 -0.357 3.603 3.960 0.001 0.000 0.246 140 G C 0.268 175.255 174.900 0.145 0.000 0.990 140 G CA 0.166 45.376 45.100 0.184 0.000 0.627 140 G HN 0.655 nan 8.290 nan 0.000 0.522 141 F N 1.309 121.052 119.950 -0.345 0.000 2.186 141 F HA 0.087 4.614 4.527 0.001 0.000 0.299 141 F C 2.138 177.774 175.800 -0.273 0.000 1.090 141 F CA 2.025 59.479 58.000 -0.910 0.000 1.307 141 F CB -0.654 37.729 39.000 -1.028 0.000 1.019 141 F HN 0.454 nan 8.300 nan 0.000 0.489 142 H N -0.475 118.502 119.070 -0.155 0.000 2.290 142 H HA -0.177 4.380 4.556 0.001 0.000 0.298 142 H C 2.549 177.823 175.328 -0.091 0.000 1.087 142 H CA 2.501 58.472 56.048 -0.128 0.000 1.291 142 H CB -0.152 29.593 29.762 -0.027 0.000 1.369 142 H HN 0.313 nan 8.280 nan 0.000 0.492 143 S N -0.046 115.769 115.700 0.192 0.000 2.387 143 S HA -0.112 4.358 4.470 0.001 0.000 0.226 143 S C 1.984 176.671 174.600 0.146 0.000 1.026 143 S CA 1.030 59.328 58.200 0.163 0.000 0.972 143 S CB -0.104 63.164 63.200 0.112 0.000 0.814 143 S HN 0.411 nan 8.310 nan 0.000 0.477 144 K N -0.065 120.432 120.400 0.162 0.000 2.097 144 K HA -0.069 4.251 4.320 0.001 0.000 0.205 144 K C 2.046 178.849 176.600 0.339 0.000 1.050 144 K CA 1.425 57.889 56.287 0.296 0.000 0.938 144 K CB -0.367 32.420 32.500 0.479 0.000 0.718 144 K HN 0.549 nan 8.250 nan 0.000 0.442 145 Y N 2.378 122.648 120.300 -0.050 0.000 2.163 145 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 145 Y C 1.691 177.674 175.900 0.138 0.000 1.136 145 Y CA 1.558 59.658 58.100 0.000 0.000 1.147 145 Y CB -0.072 38.014 38.460 -0.623 0.000 0.987 145 Y HN 0.056 nan 8.280 nan 0.000 0.509 146 E N -0.103 120.008 120.200 -0.149 0.000 2.204 146 E HA -0.184 4.167 4.350 0.001 0.000 0.194 146 E C 1.789 178.362 176.600 -0.044 0.000 0.989 146 E CA 1.147 57.452 56.400 -0.159 0.000 0.824 146 E CB -0.271 29.427 29.700 -0.003 0.000 0.756 146 E HN 0.686 nan 8.360 nan 0.000 0.477 147 N N 0.103 118.842 118.700 0.064 0.000 2.216 147 N HA -0.114 4.627 4.740 0.001 0.000 0.183 147 N C 1.673 177.236 175.510 0.089 0.000 1.017 147 N CA 0.448 53.556 53.050 0.096 0.000 0.861 147 N CB -0.104 38.481 38.487 0.164 0.000 0.986 147 N HN 0.065 nan 8.380 nan 0.000 0.428 148 F N 2.017 121.977 119.950 0.017 0.000 2.171 148 F HA -0.101 4.426 4.527 0.000 0.000 0.300 148 F C 1.902 177.634 175.800 -0.112 0.000 1.090 148 F CA 0.815 58.811 58.000 -0.008 0.000 1.293 148 F CB -0.524 38.531 39.000 0.090 0.000 1.013 148 F HN -0.237 nan 8.300 nan 0.000 0.486 149 V N 0.828 120.445 119.914 -0.495 0.000 2.380 149 V HA -0.328 3.792 4.120 0.001 0.000 0.251 149 V C 2.144 177.923 176.094 -0.525 0.000 1.063 149 V CA 2.283 64.221 62.300 -0.603 0.000 1.055 149 V CB -0.784 30.807 31.823 -0.387 0.000 0.657 149 V HN 0.322 nan 8.190 nan 0.000 0.455 150 D N 0.205 120.390 120.400 -0.358 0.000 2.218 150 D HA -0.132 4.508 4.640 0.001 0.000 0.204 150 D C 2.329 178.433 176.300 -0.327 0.000 0.976 150 D CA 1.925 55.733 54.000 -0.319 0.000 0.853 150 D CB -0.149 40.552 40.800 -0.164 0.000 0.939 150 D HN 0.669 nan 8.370 nan 0.000 0.481 151 T N -1.129 113.228 114.554 -0.329 0.000 3.055 151 T HA -0.058 4.293 4.350 0.001 0.000 0.265 151 T C 1.782 176.295 174.700 -0.311 0.000 1.111 151 T CA 0.567 62.511 62.100 -0.261 0.000 1.118 151 T CB -0.091 68.682 68.868 -0.159 0.000 0.909 151 T HN 0.214 nan 8.240 nan 0.000 0.501 152 I N -1.462 118.841 120.570 -0.445 0.000 4.327 152 I HA 0.399 4.570 4.170 0.001 0.000 0.331 152 I C 1.779 177.740 176.117 -0.260 0.000 1.348 152 I CA -0.850 60.260 61.300 -0.316 0.000 1.152 152 I CB 0.022 37.849 38.000 -0.289 0.000 1.151 152 I HN 0.082 nan 8.210 nan 0.000 0.410 153 K N 0.901 121.021 120.400 -0.466 0.000 2.113 153 K HA -0.196 4.125 4.320 0.001 0.000 0.208 153 K C 1.025 177.273 176.600 -0.586 0.000 1.047 153 K CA 2.051 57.927 56.287 -0.684 0.000 0.928 153 K CB -0.753 30.920 32.500 -1.379 0.000 0.716 153 K HN 0.284 nan 8.250 nan 0.000 0.446 154 D N 1.037 121.175 120.400 -0.437 0.000 2.354 154 D HA -0.089 4.552 4.640 0.001 0.000 0.216 154 D C 1.001 177.231 176.300 -0.116 0.000 0.970 154 D CA 0.629 54.580 54.000 -0.081 0.000 0.905 154 D CB -0.115 40.654 40.800 -0.051 0.000 0.903 154 D HN 0.344 nan 8.370 nan 0.000 0.508 155 N N -0.146 118.332 118.700 -0.370 0.000 2.412 155 N HA -0.077 4.664 4.740 0.001 0.000 0.184 155 N C 0.004 174.971 175.510 -0.905 0.000 1.101 155 N CA 0.314 52.971 53.050 -0.655 0.000 0.881 155 N CB 0.248 38.195 38.487 -0.899 0.000 0.969 155 N HN 0.338 nan 8.380 nan 0.000 0.459 156 Y N 0.641 120.962 120.300 0.035 0.000 2.669 156 Y HA 0.341 4.891 4.550 0.001 0.000 0.302 156 Y C 0.020 176.036 175.900 0.193 0.000 1.000 156 Y CA -0.692 57.453 58.100 0.076 0.000 1.222 156 Y CB 0.033 38.504 38.460 0.019 0.000 1.209 156 Y HN -0.329 nan 8.280 nan 0.000 0.571 157 K N 0.697 121.230 120.400 0.222 0.000 2.270 157 K HA 0.373 4.693 4.320 0.001 0.000 0.276 157 K C -0.251 176.356 176.600 0.012 0.000 1.023 157 K CA -0.512 55.844 56.287 0.116 0.000 0.955 157 K CB 1.487 34.016 32.500 0.048 0.000 0.975 157 K HN -0.046 nan 8.250 nan 0.000 0.471 158 V N 2.839 122.710 119.914 -0.072 0.000 2.461 158 V HA 0.026 4.146 4.120 0.001 0.000 0.275 158 V C 1.066 177.108 176.094 -0.086 0.000 1.047 158 V CA -0.004 62.246 62.300 -0.083 0.000 0.955 158 V CB 1.037 32.774 31.823 -0.143 0.000 0.988 158 V HN 1.002 nan 8.190 nan 0.000 0.471 159 T N -0.532 113.988 114.554 -0.056 0.000 3.215 159 T HA 0.283 4.634 4.350 0.001 0.000 0.271 159 T C -0.053 174.627 174.700 -0.034 0.000 1.012 159 T CA -0.374 61.698 62.100 -0.047 0.000 0.899 159 T CB -0.385 68.463 68.868 -0.032 0.000 1.089 159 T HN 0.767 nan 8.240 nan 0.000 0.552 160 D N -0.593 119.784 120.400 -0.039 0.000 2.553 160 D HA 0.547 5.187 4.640 0.001 0.000 0.249 160 D C 0.873 177.172 176.300 -0.002 0.000 1.062 160 D CA -0.928 53.063 54.000 -0.015 0.000 1.085 160 D CB 0.542 41.334 40.800 -0.013 0.000 1.350 160 D HN -0.026 nan 8.370 nan 0.000 0.575 161 G N -1.050 107.778 108.800 0.047 0.000 3.518 161 G HA2 0.109 4.069 3.960 0.001 0.000 0.273 161 G HA3 0.109 4.069 3.960 0.001 0.000 0.273 161 G C -0.515 174.508 174.900 0.206 0.000 1.199 161 G CA -0.588 44.588 45.100 0.126 0.000 0.899 161 G HN 0.430 nan 8.290 nan 0.000 0.533 162 N N 0.902 119.622 118.700 0.035 0.000 2.645 162 N HA 0.454 5.194 4.740 0.001 0.000 0.233 162 N C 0.707 175.933 175.510 -0.474 0.000 1.058 162 N CA -0.280 52.729 53.050 -0.067 0.000 0.942 162 N CB 1.540 39.996 38.487 -0.052 0.000 1.210 162 N HN 0.192 nan 8.380 nan 0.000 0.512 163 G N 0.331 108.518 108.800 -1.022 0.000 2.522 163 G HA2 0.171 4.132 3.960 0.001 0.000 0.304 163 G HA3 0.171 4.132 3.960 0.001 0.000 0.304 163 G C -0.720 173.348 174.900 -1.386 0.000 1.210 163 G CA -0.368 43.865 45.100 -1.445 0.000 0.960 163 G HN 0.432 nan 8.290 nan 0.000 0.497 164 Y N 0.475 120.324 120.300 -0.752 0.000 2.667 164 Y HA 0.219 4.769 4.550 0.000 0.000 0.340 164 Y C 0.120 176.004 175.900 -0.026 0.000 1.303 164 Y CA -1.543 56.311 58.100 -0.410 0.000 1.769 164 Y CB -0.700 37.412 38.460 -0.580 0.000 1.804 164 Y HN 0.349 nan 8.280 nan 0.000 0.451 165 W N 2.106 123.637 121.300 0.385 0.000 2.251 165 W HA 0.135 4.795 4.660 0.000 0.000 0.327 165 W C 0.839 177.613 176.519 0.425 0.000 1.361 165 W CA -0.481 57.100 57.345 0.393 0.000 1.234 165 W CB 0.111 29.722 29.460 0.251 0.000 1.212 165 W HN 0.566 nan 8.180 nan 0.000 0.557 166 N N 1.325 120.497 118.700 0.787 0.000 2.721 166 N HA -0.298 4.442 4.740 0.001 0.000 0.249 166 N C 0.719 176.434 175.510 0.341 0.000 1.072 166 N CA 0.439 53.844 53.050 0.592 0.000 0.710 166 N CB -0.975 37.746 38.487 0.390 0.000 0.993 166 N HN 0.695 nan 8.380 nan 0.000 0.547 167 W N 0.868 122.109 121.300 -0.098 0.000 2.317 167 W HA -0.076 4.584 4.660 0.000 0.000 0.318 167 W C 1.023 177.195 176.519 -0.578 0.000 1.227 167 W CA 1.683 58.742 57.345 -0.477 0.000 1.269 167 W CB 0.193 29.184 29.460 -0.781 0.000 1.155 167 W HN 0.030 nan 8.180 nan 0.000 0.484 168 K N -1.518 118.353 120.400 -0.882 0.000 2.246 168 K HA 0.465 4.785 4.320 0.001 0.000 0.239 168 K C 0.659 177.194 176.600 -0.108 0.000 1.089 168 K CA -0.097 55.779 56.287 -0.685 0.000 0.892 168 K CB -0.287 31.632 32.500 -0.968 0.000 1.334 168 K HN -0.040 nan 8.250 nan 0.000 0.507 169 G N -0.096 108.708 108.800 0.007 0.000 2.418 169 G HA2 -0.019 3.941 3.960 0.001 0.000 0.276 169 G HA3 -0.019 3.941 3.960 0.001 0.000 0.276 169 G C 0.775 175.890 174.900 0.358 0.000 1.442 169 G CA 0.693 45.887 45.100 0.157 0.000 1.066 169 G HN 0.539 nan 8.290 nan 0.000 0.553 170 T N -2.829 111.850 114.554 0.207 0.000 3.081 170 T HA 0.061 4.412 4.350 0.001 0.000 0.250 170 T C 0.842 175.589 174.700 0.078 0.000 1.100 170 T CA 0.259 62.450 62.100 0.152 0.000 1.038 170 T CB -0.239 68.670 68.868 0.068 0.000 0.962 170 T HN 0.445 nan 8.240 nan 0.000 0.516 171 N N 2.874 121.639 118.700 0.108 0.000 2.408 171 N HA 0.162 4.902 4.740 0.001 0.000 0.257 171 N C -1.445 174.100 175.510 0.059 0.000 1.064 171 N CA -2.065 51.009 53.050 0.041 0.000 0.952 171 N CB 1.463 39.977 38.487 0.045 0.000 1.093 171 N HN -0.018 nan 8.380 nan 0.000 0.490 172 P HA -0.208 nan 4.420 nan 0.000 0.217 172 P C 0.346 177.703 177.300 0.095 0.000 1.148 172 P CA 1.410 64.332 63.100 -0.297 0.000 0.828 172 P CB 0.273 31.416 31.700 -0.929 0.000 0.783 173 E N 0.299 120.525 120.200 0.042 0.000 2.118 173 E HA -0.190 4.160 4.350 0.001 0.000 0.195 173 E C 2.093 178.766 176.600 0.122 0.000 0.992 173 E CA 0.942 57.371 56.400 0.050 0.000 0.804 173 E CB -0.289 29.407 29.700 -0.007 0.000 0.741 173 E HN 0.477 nan 8.360 nan 0.000 0.458 174 E N -0.217 120.080 120.200 0.162 0.000 2.153 174 E HA -0.179 4.171 4.350 0.001 0.000 0.194 174 E C 1.705 178.414 176.600 0.182 0.000 0.988 174 E CA 0.862 57.341 56.400 0.132 0.000 0.811 174 E CB -0.065 29.676 29.700 0.069 0.000 0.746 174 E HN 0.355 nan 8.360 nan 0.000 0.466 175 W N 0.730 122.106 121.300 0.127 0.000 2.381 175 W HA -0.034 4.627 4.660 0.001 0.000 0.301 175 W C 2.047 178.707 176.519 0.234 0.000 1.205 175 W CA 0.508 58.014 57.345 0.269 0.000 1.285 175 W CB -0.401 29.302 29.460 0.405 0.000 1.133 175 W HN 0.021 nan 8.180 nan 0.000 0.521 176 I N -0.916 119.865 120.570 0.352 0.000 2.252 176 I HA -0.326 3.844 4.170 0.001 0.000 0.245 176 I C 2.406 178.622 176.117 0.165 0.000 1.102 176 I CA 1.923 63.328 61.300 0.176 0.000 1.385 176 I CB -0.796 37.230 38.000 0.043 0.000 1.064 176 I HN 0.028 nan 8.210 nan 0.000 0.414 177 H N 1.009 120.114 119.070 0.060 0.000 2.321 177 H HA -0.105 4.451 4.556 0.001 0.000 0.300 177 H C 2.227 177.651 175.328 0.161 0.000 1.087 177 H CA 1.912 58.051 56.048 0.151 0.000 1.319 177 H CB -0.470 29.358 29.762 0.110 0.000 1.379 177 H HN 0.230 nan 8.280 nan 0.000 0.501 178 G N -0.107 108.751 108.800 0.097 0.000 2.440 178 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 178 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 178 G C 1.881 176.898 174.900 0.194 0.000 1.154 178 G CA 0.935 45.989 45.100 -0.077 0.000 0.767 178 G HN 0.620 nan 8.290 nan 0.000 0.552 179 A N 1.038 124.097 122.820 0.397 0.000 1.930 179 A HA 0.341 4.662 4.320 0.001 0.000 0.217 179 A C 2.796 180.508 177.584 0.214 0.000 1.175 179 A CA 2.074 54.337 52.037 0.378 0.000 0.627 179 A CB -0.684 18.494 19.000 0.296 0.000 0.815 179 A HN 0.755 nan 8.150 nan 0.000 0.443 180 A N -0.494 122.427 122.820 0.168 0.000 1.930 180 A HA 0.029 4.350 4.320 0.001 0.000 0.217 180 A C 2.206 179.813 177.584 0.039 0.000 1.175 180 A CA 1.666 53.787 52.037 0.141 0.000 0.627 180 A CB -0.866 18.299 19.000 0.276 0.000 0.815 180 A HN 0.353 nan 8.150 nan 0.000 0.443 181 V N -0.272 119.612 119.914 -0.051 0.000 2.287 181 V HA -0.253 3.868 4.120 0.001 0.000 0.248 181 V C 2.583 178.683 176.094 0.011 0.000 1.053 181 V CA 2.161 64.413 62.300 -0.080 0.000 1.027 181 V CB -0.819 30.920 31.823 -0.140 0.000 0.646 181 V HN 0.387 nan 8.190 nan 0.000 0.447 182 V N 0.213 120.171 119.914 0.074 0.000 2.358 182 V HA -0.215 3.905 4.120 0.001 0.000 0.246 182 V C 2.676 178.825 176.094 0.092 0.000 1.047 182 V CA 1.886 64.246 62.300 0.100 0.000 1.035 182 V CB -1.169 30.754 31.823 0.167 0.000 0.658 182 V HN 0.552 nan 8.190 nan 0.000 0.452 183 A N -0.158 122.724 122.820 0.104 0.000 1.902 183 A HA -0.254 4.066 4.320 0.001 0.000 0.217 183 A C 2.346 179.981 177.584 0.084 0.000 1.181 183 A CA 2.120 54.219 52.037 0.102 0.000 0.623 183 A CB -0.484 18.584 19.000 0.114 0.000 0.818 183 A HN 0.508 nan 8.150 nan 0.000 0.443 184 K N -0.494 119.939 120.400 0.055 0.000 2.147 184 K HA -0.174 4.146 4.320 0.001 0.000 0.205 184 K C 2.157 178.795 176.600 0.063 0.000 1.049 184 K CA 1.446 57.752 56.287 0.030 0.000 0.936 184 K CB -0.170 32.309 32.500 -0.036 0.000 0.722 184 K HN 0.631 nan 8.250 nan 0.000 0.446 185 Q N 0.183 120.015 119.800 0.052 0.000 2.170 185 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 185 Q C 0.730 176.770 176.000 0.067 0.000 0.976 185 Q CA 1.369 57.203 55.803 0.052 0.000 0.858 185 Q CB 0.165 28.928 28.738 0.042 0.000 0.907 185 Q HN 0.347 nan 8.270 nan 0.000 0.433 186 D N -0.824 119.621 120.400 0.074 0.000 2.328 186 D HA -0.065 4.575 4.640 0.001 0.000 0.226 186 D C 0.983 177.312 176.300 0.048 0.000 1.066 186 D CA 0.069 54.102 54.000 0.056 0.000 0.861 186 D CB -0.002 40.831 40.800 0.055 0.000 0.912 186 D HN 0.262 nan 8.370 nan 0.000 0.521 187 Y N 2.609 122.873 120.300 -0.060 0.000 2.128 187 Y HA -0.306 4.244 4.550 0.001 0.000 0.284 187 Y C 2.353 178.174 175.900 -0.132 0.000 1.154 187 Y CA 2.075 60.109 58.100 -0.109 0.000 1.149 187 Y CB -0.326 38.079 38.460 -0.091 0.000 0.976 187 Y HN -0.005 nan 8.280 nan 0.000 0.505 188 S N -0.913 114.716 115.700 -0.118 0.000 2.469 188 S HA -0.071 4.399 4.470 0.001 0.000 0.238 188 S C 2.137 176.612 174.600 -0.209 0.000 0.998 188 S CA 0.761 58.831 58.200 -0.216 0.000 0.957 188 S CB -1.132 62.031 63.200 -0.060 0.000 0.764 188 S HN 0.546 nan 8.310 nan 0.000 0.514 189 G N 0.693 109.406 108.800 -0.145 0.000 2.679 189 G HA2 0.244 4.204 3.960 0.001 0.000 0.212 189 G HA3 0.244 4.204 3.960 0.001 0.000 0.212 189 G C 1.146 175.970 174.900 -0.128 0.000 1.137 189 G CA 0.553 45.596 45.100 -0.095 0.000 0.787 189 G HN 0.614 nan 8.290 nan 0.000 0.534 190 I N -0.872 119.537 120.570 -0.267 0.000 4.033 190 I HA 0.154 4.324 4.170 0.001 0.000 0.296 190 I C -0.258 175.624 176.117 -0.392 0.000 1.210 190 I CA 0.267 61.376 61.300 -0.317 0.000 1.341 190 I CB 1.132 38.833 38.000 -0.499 0.000 1.369 190 I HN -0.217 nan 8.210 nan 0.000 0.453 191 V N 4.576 124.091 119.914 -0.665 0.000 2.334 191 V HA 0.416 4.537 4.120 0.001 0.000 0.281 191 V C -0.658 175.092 176.094 -0.574 0.000 1.016 191 V CA -0.443 61.420 62.300 -0.729 0.000 0.832 191 V CB 0.641 31.723 31.823 -1.235 0.000 0.999 191 V HN 0.460 nan 8.190 nan 0.000 0.439 192 N N 1.807 120.253 118.700 -0.423 0.000 3.020 192 N HA 0.257 4.997 4.740 0.001 0.000 0.248 192 N C -0.322 174.991 175.510 -0.329 0.000 1.480 192 N CA -0.803 52.058 53.050 -0.315 0.000 0.874 192 N CB 1.648 39.978 38.487 -0.262 0.000 1.433 192 N HN 0.210 nan 8.380 nan 0.000 0.530 193 D N 0.359 120.600 120.400 -0.266 0.000 2.158 193 D HA -0.142 4.498 4.640 0.001 0.000 0.197 193 D C 1.111 177.144 176.300 -0.445 0.000 0.995 193 D CA 1.461 55.295 54.000 -0.276 0.000 0.846 193 D CB -0.225 40.457 40.800 -0.196 0.000 0.941 193 D HN 0.490 nan 8.370 nan 0.000 0.456 194 N N -0.055 118.300 118.700 -0.574 0.000 2.062 194 N HA -0.131 4.609 4.740 0.001 0.000 0.191 194 N C 2.021 176.806 175.510 -1.208 0.000 1.042 194 N CA 1.866 54.256 53.050 -1.100 0.000 0.845 194 N CB -0.043 37.768 38.487 -1.126 0.000 1.024 194 N HN 0.210 nan 8.380 nan 0.000 0.424 195 T N -0.298 113.844 114.554 -0.686 0.000 2.833 195 T HA -0.081 4.269 4.350 0.001 0.000 0.269 195 T C 1.604 175.952 174.700 -0.586 0.000 1.054 195 T CA 1.001 62.864 62.100 -0.394 0.000 1.135 195 T CB -0.183 68.525 68.868 -0.267 0.000 0.869 195 T HN 0.141 nan 8.240 nan 0.000 0.466 196 K N 1.002 121.026 120.400 -0.628 0.000 2.025 196 K HA -0.089 4.231 4.320 0.001 0.000 0.207 196 K C 2.301 178.660 176.600 -0.401 0.000 1.049 196 K CA 1.683 57.613 56.287 -0.596 0.000 0.933 196 K CB -0.356 31.876 32.500 -0.447 0.000 0.714 196 K HN 0.387 nan 8.250 nan 0.000 0.438 197 D N 0.122 120.285 120.400 -0.394 0.000 2.104 197 D HA -0.189 4.452 4.640 0.001 0.000 0.194 197 D C 1.613 177.818 176.300 -0.159 0.000 0.994 197 D CA 1.180 55.003 54.000 -0.296 0.000 0.830 197 D CB 0.045 40.619 40.800 -0.377 0.000 0.959 197 D HN 0.213 nan 8.370 nan 0.000 0.452 198 W N 0.028 121.256 121.300 -0.121 0.000 2.388 198 W HA -0.042 4.618 4.660 0.001 0.000 0.294 198 W C 2.160 178.696 176.519 0.028 0.000 1.212 198 W CA -0.012 57.328 57.345 -0.008 0.000 1.271 198 W CB -1.620 27.980 29.460 0.235 0.000 1.126 198 W HN 0.055 nan 8.180 nan 0.000 0.535 199 F N 0.867 120.748 119.950 -0.116 0.000 2.171 199 F HA -0.190 4.337 4.527 0.001 0.000 0.300 199 F C 2.083 177.773 175.800 -0.183 0.000 1.090 199 F CA 1.545 59.316 58.000 -0.381 0.000 1.293 199 F CB -0.651 37.790 39.000 -0.932 0.000 1.013 199 F HN -0.324 nan 8.300 nan 0.000 0.486 200 V N 0.594 120.364 119.914 -0.241 0.000 2.307 200 V HA -0.275 3.845 4.120 0.001 0.000 0.245 200 V C 2.239 178.205 176.094 -0.213 0.000 1.045 200 V CA 2.185 64.332 62.300 -0.253 0.000 1.024 200 V CB -0.662 31.077 31.823 -0.141 0.000 0.651 200 V HN 0.240 nan 8.190 nan 0.000 0.449 201 K N 0.423 120.707 120.400 -0.194 0.000 2.365 201 K HA 0.048 4.368 4.320 0.001 0.000 0.199 201 K C 2.123 178.707 176.600 -0.027 0.000 1.045 201 K CA 1.004 57.159 56.287 -0.220 0.000 0.962 201 K CB -0.275 31.811 32.500 -0.690 0.000 0.759 201 K HN 0.463 nan 8.250 nan 0.000 0.469 202 A N 1.546 124.382 122.820 0.026 0.000 2.067 202 A HA -0.067 4.253 4.320 0.001 0.000 0.219 202 A C 2.327 179.925 177.584 0.024 0.000 1.158 202 A CA 1.498 53.619 52.037 0.140 0.000 0.661 202 A CB -0.466 18.695 19.000 0.269 0.000 0.801 202 A HN 0.307 nan 8.150 nan 0.000 0.452 203 A N -0.179 122.586 122.820 -0.093 0.000 1.978 203 A HA -0.018 4.303 4.320 0.001 0.000 0.220 203 A C 2.130 179.707 177.584 -0.013 0.000 1.170 203 A CA 2.277 54.265 52.037 -0.082 0.000 0.636 203 A CB -0.746 18.181 19.000 -0.121 0.000 0.810 203 A HN 1.203 nan 8.150 nan 0.000 0.448 204 V N -4.683 115.239 119.914 0.014 0.000 3.635 204 V HA 0.361 4.481 4.120 0.001 0.000 0.266 204 V C 0.780 176.915 176.094 0.069 0.000 1.316 204 V CA 0.719 63.041 62.300 0.036 0.000 1.060 204 V CB 0.040 31.882 31.823 0.032 0.000 0.820 204 V HN 0.354 nan 8.190 nan 0.000 0.447 205 S N 1.991 117.765 115.700 0.123 0.000 2.640 205 S HA 0.312 4.782 4.470 0.001 0.000 0.320 205 S C 1.053 175.712 174.600 0.098 0.000 1.097 205 S CA -0.274 58.009 58.200 0.138 0.000 1.092 205 S CB 1.551 64.923 63.200 0.285 0.000 0.988 205 S HN 0.553 nan 8.310 nan 0.000 0.470 206 Q N 3.515 123.330 119.800 0.026 0.000 2.234 206 Q HA -0.170 4.170 4.340 0.001 0.000 0.206 206 Q C 1.215 177.177 176.000 -0.063 0.000 0.980 206 Q CA 1.359 57.158 55.803 -0.007 0.000 0.869 206 Q CB -0.419 28.304 28.738 -0.025 0.000 0.912 206 Q HN 0.787 nan 8.270 nan 0.000 0.436 207 E N 0.394 120.525 120.200 -0.116 0.000 2.085 207 E HA -0.166 4.185 4.350 0.001 0.000 0.194 207 E C 1.508 177.914 176.600 -0.323 0.000 0.994 207 E CA 1.196 57.438 56.400 -0.263 0.000 0.801 207 E CB -0.162 29.310 29.700 -0.380 0.000 0.743 207 E HN 0.553 nan 8.360 nan 0.000 0.453 208 Y N -0.079 120.171 120.300 -0.084 0.000 2.457 208 Y HA 0.031 4.582 4.550 0.001 0.000 0.292 208 Y C 2.238 178.159 175.900 0.035 0.000 1.125 208 Y CA 0.739 58.804 58.100 -0.059 0.000 1.254 208 Y CB -0.444 38.051 38.460 0.059 0.000 1.012 208 Y HN 0.076 nan 8.280 nan 0.000 0.555 209 A N 0.057 122.958 122.820 0.135 0.000 1.933 209 A HA -0.165 4.156 4.320 0.001 0.000 0.218 209 A C 1.859 179.194 177.584 -0.414 0.000 1.175 209 A CA 1.972 54.014 52.037 0.009 0.000 0.628 209 A CB -0.511 18.505 19.000 0.027 0.000 0.814 209 A HN 0.338 nan 8.150 nan 0.000 0.444 210 D N -0.378 119.846 120.400 -0.292 0.000 2.224 210 D HA -0.071 4.569 4.640 0.001 0.000 0.205 210 D C 1.823 177.910 176.300 -0.355 0.000 0.965 210 D CA 0.986 54.779 54.000 -0.345 0.000 0.852 210 D CB -0.162 40.497 40.800 -0.235 0.000 0.947 210 D HN 0.478 nan 8.370 nan 0.000 0.494 211 K N 0.824 121.037 120.400 -0.311 0.000 2.025 211 K HA -0.091 4.229 4.320 0.001 0.000 0.207 211 K C 2.348 178.893 176.600 -0.092 0.000 1.049 211 K CA 1.061 57.129 56.287 -0.364 0.000 0.933 211 K CB -0.210 31.858 32.500 -0.720 0.000 0.714 211 K HN 0.370 nan 8.250 nan 0.000 0.438 212 W N 1.358 122.723 121.300 0.109 0.000 2.436 212 W HA -0.069 4.592 4.660 0.001 0.000 0.284 212 W C 1.280 177.851 176.519 0.086 0.000 1.225 212 W CA 0.268 57.787 57.345 0.291 0.000 1.271 212 W CB -0.566 29.102 29.460 0.347 0.000 1.114 212 W HN -0.051 nan 8.180 nan 0.000 0.559 213 R N 1.166 121.175 120.500 -0.819 0.000 2.073 213 R HA -0.113 4.228 4.340 0.001 0.000 0.234 213 R C 2.802 178.895 176.300 -0.345 0.000 1.134 213 R CA 2.157 57.560 56.100 -1.161 0.000 0.952 213 R CB -0.828 28.517 30.300 -1.592 0.000 0.850 213 R HN 0.231 nan 8.270 nan 0.000 0.433 214 A N 1.042 123.746 122.820 -0.193 0.000 1.877 214 A HA -0.219 4.101 4.320 0.001 0.000 0.216 214 A C 2.040 179.677 177.584 0.089 0.000 1.186 214 A CA 1.624 53.650 52.037 -0.018 0.000 0.620 214 A CB -0.412 18.551 19.000 -0.063 0.000 0.822 214 A HN 0.256 nan 8.150 nan 0.000 0.443 215 E N 0.165 120.453 120.200 0.146 0.000 2.085 215 E HA -0.166 4.185 4.350 0.001 0.000 0.194 215 E C 1.797 178.530 176.600 0.221 0.000 0.994 215 E CA 2.023 58.568 56.400 0.242 0.000 0.801 215 E CB -0.405 29.567 29.700 0.454 0.000 0.743 215 E HN 0.596 nan 8.360 nan 0.000 0.453 216 V N -2.509 117.572 119.914 0.279 0.000 3.541 216 V HA 0.053 4.173 4.120 0.001 0.000 0.267 216 V C 1.828 178.094 176.094 0.287 0.000 1.213 216 V CA 1.237 63.709 62.300 0.287 0.000 1.149 216 V CB -0.373 31.707 31.823 0.428 0.000 0.822 216 V HN 0.093 nan 8.190 nan 0.000 0.462 217 T N 1.729 116.444 114.554 0.269 0.000 2.652 217 T HA -0.059 4.291 4.350 0.001 0.000 0.267 217 T C 0.065 174.779 174.700 0.024 0.000 1.039 217 T CA 2.511 64.732 62.100 0.202 0.000 1.153 217 T CB -1.242 67.769 68.868 0.239 0.000 0.863 217 T HN 0.493 nan 8.240 nan 0.000 0.428 218 P HA -0.105 nan 4.420 nan 0.000 0.214 218 P C 1.654 178.930 177.300 -0.040 0.000 1.163 218 P CA 1.044 64.145 63.100 0.002 0.000 0.889 218 P CB -0.100 31.628 31.700 0.048 0.000 0.790 219 M N -1.083 118.523 119.600 0.010 0.000 2.159 219 M HA -0.101 4.379 4.480 0.001 0.000 0.263 219 M C 1.732 178.039 176.300 0.012 0.000 1.063 219 M CA 1.969 57.279 55.300 0.016 0.000 1.110 219 M CB -1.605 31.013 32.600 0.030 0.000 1.374 219 M HN -0.185 nan 8.290 nan 0.000 0.411 220 T N -0.116 114.453 114.554 0.026 0.000 2.746 220 T HA -0.066 4.285 4.350 0.001 0.000 0.267 220 T C 1.734 176.302 174.700 -0.221 0.000 1.039 220 T CA 1.550 63.675 62.100 0.042 0.000 1.142 220 T CB -1.057 67.874 68.868 0.105 0.000 0.866 220 T HN 0.642 nan 8.240 nan 0.000 0.444 221 G N 1.401 109.866 108.800 -0.559 0.000 2.440 221 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 221 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 221 G C 1.488 176.228 174.900 -0.265 0.000 1.154 221 G CA 1.090 45.645 45.100 -0.907 0.000 0.767 221 G HN 0.472 nan 8.290 nan 0.000 0.552 222 K N 0.043 120.364 120.400 -0.132 0.000 2.057 222 K HA -0.069 4.251 4.320 0.001 0.000 0.207 222 K C 2.691 179.299 176.600 0.012 0.000 1.049 222 K CA 0.668 56.942 56.287 -0.021 0.000 0.931 222 K CB -0.114 32.391 32.500 0.009 0.000 0.714 222 K HN 0.044 nan 8.250 nan 0.000 0.440 223 R N 0.762 121.286 120.500 0.039 0.000 2.081 223 R HA -0.084 4.256 4.340 0.001 0.000 0.235 223 R C 2.415 178.754 176.300 0.065 0.000 1.131 223 R CA 1.067 57.237 56.100 0.117 0.000 0.960 223 R CB -0.723 29.730 30.300 0.255 0.000 0.856 223 R HN 0.313 nan 8.270 nan 0.000 0.436 224 L N 0.152 121.356 121.223 -0.033 0.000 2.046 224 L HA -0.147 4.194 4.340 0.001 0.000 0.208 224 L C 2.609 179.473 176.870 -0.009 0.000 1.077 224 L CA 1.279 56.057 54.840 -0.103 0.000 0.747 224 L CB -0.328 41.657 42.059 -0.122 0.000 0.896 224 L HN 0.167 nan 8.230 nan 0.000 0.432 225 M N -0.890 118.715 119.600 0.010 0.000 2.175 225 M HA -0.188 4.292 4.480 0.001 0.000 0.264 225 M C 1.747 177.995 176.300 -0.087 0.000 1.063 225 M CA 1.403 56.693 55.300 -0.017 0.000 1.119 225 M CB -0.409 32.197 32.600 0.011 0.000 1.377 225 M HN 0.162 nan 8.290 nan 0.000 0.415 226 D N 0.699 121.076 120.400 -0.038 0.000 2.117 226 D HA -0.081 4.559 4.640 0.001 0.000 0.197 226 D C 2.020 178.274 176.300 -0.077 0.000 0.987 226 D CA 1.591 55.575 54.000 -0.027 0.000 0.829 226 D CB -0.160 40.676 40.800 0.059 0.000 0.961 226 D HN 0.311 nan 8.370 nan 0.000 0.460 227 A N 0.720 123.514 122.820 -0.044 0.000 1.940 227 A HA -0.251 4.070 4.320 0.001 0.000 0.219 227 A C 2.128 179.644 177.584 -0.114 0.000 1.176 227 A CA 1.562 53.568 52.037 -0.051 0.000 0.631 227 A CB -0.575 18.391 19.000 -0.057 0.000 0.814 227 A HN 0.250 nan 8.150 nan 0.000 0.446 228 Q N -0.765 118.941 119.800 -0.158 0.000 2.016 228 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 228 Q C 2.405 178.251 176.000 -0.257 0.000 0.978 228 Q CA 1.555 57.232 55.803 -0.209 0.000 0.833 228 Q CB -0.187 28.407 28.738 -0.240 0.000 0.895 228 Q HN 0.627 nan 8.270 nan 0.000 0.427 229 R N -0.032 120.237 120.500 -0.385 0.000 2.081 229 R HA -0.116 4.225 4.340 0.001 0.000 0.235 229 R C 2.430 178.443 176.300 -0.477 0.000 1.131 229 R CA 1.353 57.062 56.100 -0.653 0.000 0.960 229 R CB -0.623 28.915 30.300 -1.269 0.000 0.856 229 R HN 0.173 nan 8.270 nan 0.000 0.436 230 V N 0.728 120.493 119.914 -0.249 0.000 2.358 230 V HA -0.202 3.919 4.120 0.001 0.000 0.246 230 V C 1.748 177.939 176.094 0.162 0.000 1.047 230 V CA 2.249 64.541 62.300 -0.013 0.000 1.035 230 V CB -0.257 31.494 31.823 -0.120 0.000 0.658 230 V HN 0.336 nan 8.190 nan 0.000 0.452 231 T N 0.709 115.290 114.554 0.045 0.000 2.788 231 T HA -0.085 4.265 4.350 0.001 0.000 0.268 231 T C 2.014 176.815 174.700 0.168 0.000 1.044 231 T CA 1.618 63.780 62.100 0.103 0.000 1.139 231 T CB -0.532 68.349 68.868 0.022 0.000 0.867 231 T HN 0.692 nan 8.240 nan 0.000 0.454 232 A N 1.354 124.210 122.820 0.060 0.000 1.902 232 A HA 0.114 4.435 4.320 0.001 0.000 0.217 232 A C 2.624 180.388 177.584 0.300 0.000 1.181 232 A CA 1.818 53.928 52.037 0.121 0.000 0.623 232 A CB -1.297 17.650 19.000 -0.087 0.000 0.818 232 A HN 0.511 nan 8.150 nan 0.000 0.443 233 G N -2.138 106.804 108.800 0.237 0.000 2.422 233 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 233 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 233 G C 1.525 176.615 174.900 0.317 0.000 1.140 233 G CA 1.173 46.605 45.100 0.553 0.000 0.775 233 G HN 0.543 nan 8.290 nan 0.000 0.545 234 Y N 1.118 121.420 120.300 0.003 0.000 2.200 234 Y HA -0.005 4.545 4.550 0.000 0.000 0.290 234 Y C 2.575 178.498 175.900 0.037 0.000 1.137 234 Y CA 1.181 59.095 58.100 -0.310 0.000 1.163 234 Y CB -0.087 38.358 38.460 -0.025 0.000 0.988 234 Y HN 0.168 nan 8.280 nan 0.000 0.518 235 I N -0.252 120.499 120.570 0.302 0.000 2.252 235 I HA -0.295 3.875 4.170 0.001 0.000 0.245 235 I C 2.388 178.753 176.117 0.414 0.000 1.102 235 I CA 1.606 63.088 61.300 0.304 0.000 1.385 235 I CB -0.412 37.795 38.000 0.344 0.000 1.064 235 I HN 0.225 nan 8.210 nan 0.000 0.414 236 Q N 1.265 121.320 119.800 0.425 0.000 2.084 236 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 236 Q C 2.077 178.251 176.000 0.291 0.000 0.978 236 Q CA 1.781 57.826 55.803 0.404 0.000 0.844 236 Q CB -0.390 28.630 28.738 0.471 0.000 0.898 236 Q HN 0.449 nan 8.270 nan 0.000 0.426 237 L N -0.681 120.649 121.223 0.178 0.000 2.017 237 L HA -0.075 4.265 4.340 0.001 0.000 0.208 237 L C 1.958 178.885 176.870 0.094 0.000 1.073 237 L CA 2.064 56.946 54.840 0.070 0.000 0.745 237 L CB -0.897 41.024 42.059 -0.231 0.000 0.894 237 L HN 0.520 nan 8.230 nan 0.000 0.432 238 W N -0.257 120.981 121.300 -0.104 0.000 2.335 238 W HA -0.285 4.375 4.660 0.000 0.000 0.311 238 W C 2.225 178.549 176.519 -0.325 0.000 1.213 238 W CA 2.115 59.238 57.345 -0.370 0.000 1.274 238 W CB -0.556 28.462 29.460 -0.736 0.000 1.148 238 W HN 0.194 nan 8.180 nan 0.000 0.498 239 F N 0.888 120.804 119.950 -0.057 0.000 2.186 239 F HA -0.200 4.328 4.527 0.001 0.000 0.299 239 F C 2.262 177.940 175.800 -0.203 0.000 1.090 239 F CA 2.030 59.907 58.000 -0.205 0.000 1.307 239 F CB -0.946 38.059 39.000 0.009 0.000 1.019 239 F HN -0.193 nan 8.300 nan 0.000 0.489 240 D N -0.845 119.589 120.400 0.055 0.000 2.178 240 D HA -0.107 4.533 4.640 0.001 0.000 0.202 240 D C 2.229 178.446 176.300 -0.138 0.000 0.974 240 D CA 1.531 55.526 54.000 -0.008 0.000 0.841 240 D CB -0.501 40.318 40.800 0.032 0.000 0.953 240 D HN 0.216 nan 8.370 nan 0.000 0.478 241 T N -0.584 113.792 114.554 -0.297 0.000 2.851 241 T HA -0.084 4.266 4.350 0.001 0.000 0.262 241 T C 1.243 175.484 174.700 -0.765 0.000 1.043 241 T CA 0.812 62.575 62.100 -0.562 0.000 1.140 241 T CB -0.092 68.308 68.868 -0.781 0.000 0.872 241 T HN 0.190 nan 8.240 nan 0.000 0.446 242 Y N 0.166 120.176 120.300 -0.483 0.000 2.445 242 Y HA 0.450 5.001 4.550 0.001 0.000 0.247 242 Y C 2.071 177.845 175.900 -0.209 0.000 1.129 242 Y CA -0.963 56.863 58.100 -0.458 0.000 1.251 242 Y CB 0.180 38.109 38.460 -0.885 0.000 1.176 242 Y HN 0.183 nan 8.280 nan 0.000 0.522 243 G N 0.325 109.091 108.800 -0.058 0.000 3.474 243 G HA2 0.126 4.086 3.960 0.001 0.000 0.269 243 G HA3 0.126 4.086 3.960 0.001 0.000 0.269 243 G C -0.783 174.193 174.900 0.126 0.000 1.339 243 G CA -0.146 45.061 45.100 0.179 0.000 1.258 243 G HN 0.249 nan 8.290 nan 0.000 0.560 244 D N 0.151 120.594 120.400 0.072 0.000 7.496 244 D HA -0.124 4.516 4.640 0.001 0.000 0.252 244 D C 0.416 176.725 176.300 0.014 0.000 2.088 244 D CA 1.550 55.574 54.000 0.039 0.000 1.915 244 D CB -0.308 40.524 40.800 0.052 0.000 0.793 244 D HN 0.942 nan 8.370 nan 0.000 0.499 245 R N 0.000 120.498 120.500 -0.003 0.000 2.786 245 R HA 0.000 4.340 4.340 0.001 0.000 0.208 245 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 245 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535