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 2huc_1_A DATA FIRST_RESID 1 DATA SEQUENCE WSAGDKHKEG VNSHLWIVNR AIDIMSRNTT LVKQDRVAQL NEWRTELENG DATA SEQUENCE IYAADYENPY YDNSTFASHF YDPDNGKTYI PFAKQAKETG AKYFKLAGES DATA SEQUENCE YKNKDMKQAF FYLGLSLHYL GDVNQPMHAA NFTNLSYPQG FHSKYENFVD DATA SEQUENCE TIKDNYKVTD GNGYWNWKGT NPEEWIHGAA VVAKQDYSGI VNDNTKDWFV DATA SEQUENCE KAAVSQEYAD KWRAEVTPMT GKRLMDAQRV TAGYIQLWFD TYGD 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 0.000 176.477 176.519 -0.071 0.000 1.175 1 W CA 0.000 57.159 57.345 -0.311 0.000 1.226 1 W CB 0.000 29.054 29.460 -0.676 0.000 1.126 2 S N 0.793 116.620 115.700 0.211 0.000 2.593 2 S HA 0.729 5.199 4.470 0.000 0.000 0.269 2 S C 0.030 174.805 174.600 0.291 0.000 1.334 2 S CA 0.209 58.531 58.200 0.202 0.000 1.015 2 S CB 1.482 64.752 63.200 0.116 0.000 0.912 2 S HN 1.386 nan 8.310 nan 0.000 0.541 3 A N 0.938 123.921 122.820 0.272 0.000 3.455 3 A HA 0.625 4.945 4.320 0.000 0.000 0.225 3 A C 0.977 178.721 177.584 0.267 0.000 1.052 3 A CA -0.245 51.966 52.037 0.291 0.000 1.005 3 A CB -0.412 18.773 19.000 0.308 0.000 1.318 3 A HN 1.116 nan 8.150 nan 0.000 0.639 4 G N -0.276 108.664 108.800 0.233 0.000 2.422 4 G HA2 0.080 4.040 3.960 0.000 0.000 0.218 4 G HA3 0.080 4.040 3.960 0.000 0.000 0.218 4 G C 0.222 175.301 174.900 0.298 0.000 1.140 4 G CA 0.909 46.152 45.100 0.238 0.000 0.775 4 G HN 0.530 nan 8.290 nan 0.000 0.545 5 D N -1.412 119.120 120.400 0.220 0.000 2.619 5 D HA 0.261 4.901 4.640 0.000 0.000 0.241 5 D C 0.508 176.721 176.300 -0.145 0.000 1.087 5 D CA -0.603 53.412 54.000 0.025 0.000 0.851 5 D CB 2.505 43.304 40.800 -0.001 0.000 1.474 5 D HN -0.079 nan 8.370 nan 0.000 0.478 6 K N 0.224 120.222 120.400 -0.669 0.000 2.057 6 K HA -0.127 4.193 4.320 0.000 0.000 0.207 6 K C 0.802 176.970 176.600 -0.721 0.000 1.049 6 K CA 1.365 57.077 56.287 -0.958 0.000 0.931 6 K CB 0.216 31.925 32.500 -1.317 0.000 0.714 6 K HN 0.410 nan 8.250 nan 0.000 0.440 7 H N -0.611 118.385 119.070 -0.123 0.000 2.567 7 H HA 0.306 4.862 4.556 0.000 0.000 0.267 7 H C -0.760 174.554 175.328 -0.023 0.000 1.148 7 H CA -0.158 55.857 56.048 -0.056 0.000 1.031 7 H CB 0.524 30.246 29.762 -0.066 0.000 1.691 7 H HN 0.019 nan 8.280 nan 0.000 0.588 8 K N 0.603 121.036 120.400 0.053 0.000 2.422 8 K HA 0.266 4.587 4.320 0.000 0.000 0.251 8 K C 0.406 177.048 176.600 0.070 0.000 0.933 8 K CA -0.480 55.841 56.287 0.057 0.000 0.798 8 K CB 2.564 35.086 32.500 0.037 0.000 1.238 8 K HN 0.072 nan 8.250 nan 0.000 0.428 9 E N 1.087 121.337 120.200 0.083 0.000 2.299 9 E HA -0.069 4.281 4.350 0.000 0.000 0.193 9 E C 1.771 178.409 176.600 0.064 0.000 0.998 9 E CA 0.503 56.973 56.400 0.116 0.000 0.851 9 E CB 0.080 29.897 29.700 0.194 0.000 0.795 9 E HN 0.936 nan 8.360 nan 0.000 0.492 10 G N 1.942 110.765 108.800 0.038 0.000 2.732 10 G HA2 -0.328 3.632 3.960 0.000 0.000 0.222 10 G HA3 -0.328 3.632 3.960 0.000 0.000 0.222 10 G C 1.418 176.308 174.900 -0.017 0.000 1.203 10 G CA 1.894 46.995 45.100 0.003 0.000 0.780 10 G HN 0.320 nan 8.290 nan 0.000 0.621 11 V N -2.710 117.214 119.914 0.017 0.000 2.854 11 V HA 0.497 4.617 4.120 0.000 0.000 0.366 11 V C -0.202 175.929 176.094 0.062 0.000 1.322 11 V CA -0.533 61.780 62.300 0.022 0.000 1.243 11 V CB 0.438 32.288 31.823 0.045 0.000 1.337 11 V HN 0.253 nan 8.190 nan 0.000 0.585 12 N N 0.523 119.261 118.700 0.064 0.000 2.762 12 N HA 0.317 5.057 4.740 0.000 0.000 0.252 12 N C 0.755 176.319 175.510 0.089 0.000 1.269 12 N CA 0.233 53.355 53.050 0.120 0.000 0.799 12 N CB 1.808 40.386 38.487 0.151 0.000 1.173 12 N HN 0.231 nan 8.380 nan 0.000 0.516 13 S N 0.905 116.611 115.700 0.009 0.000 2.399 13 S HA -0.106 4.364 4.470 0.000 0.000 0.231 13 S C 1.483 176.017 174.600 -0.109 0.000 1.022 13 S CA 0.781 58.903 58.200 -0.130 0.000 0.983 13 S CB -0.193 62.850 63.200 -0.262 0.000 0.803 13 S HN 0.598 nan 8.310 nan 0.000 0.480 14 H N 0.404 119.472 119.070 -0.003 0.000 2.321 14 H HA -0.028 4.528 4.556 0.000 0.000 0.300 14 H C 2.226 177.558 175.328 0.006 0.000 1.087 14 H CA 1.464 57.487 56.048 -0.042 0.000 1.319 14 H CB -0.574 29.149 29.762 -0.066 0.000 1.379 14 H HN 0.264 nan 8.280 nan 0.000 0.501 15 L N 0.171 121.505 121.223 0.186 0.000 2.056 15 L HA -0.130 4.210 4.340 0.000 0.000 0.207 15 L C 2.457 179.384 176.870 0.095 0.000 1.078 15 L CA 1.469 56.385 54.840 0.127 0.000 0.749 15 L CB -0.826 41.310 42.059 0.128 0.000 0.901 15 L HN 0.259 nan 8.230 nan 0.000 0.433 16 W N 0.398 121.656 121.300 -0.070 0.000 2.335 16 W HA -0.246 4.414 4.660 0.000 0.000 0.311 16 W C 2.348 178.784 176.519 -0.138 0.000 1.213 16 W CA 2.487 59.767 57.345 -0.108 0.000 1.274 16 W CB -0.217 29.154 29.460 -0.150 0.000 1.148 16 W HN 0.167 nan 8.180 nan 0.000 0.498 17 I N -0.242 120.366 120.570 0.063 0.000 2.163 17 I HA -0.357 3.813 4.170 0.000 0.000 0.243 17 I C 2.165 178.159 176.117 -0.206 0.000 1.085 17 I CA 1.566 62.783 61.300 -0.137 0.000 1.347 17 I CB -1.050 36.865 38.000 -0.142 0.000 1.044 17 I HN -0.149 nan 8.210 nan 0.000 0.408 18 V N 0.969 120.822 119.914 -0.102 0.000 2.358 18 V HA -0.280 3.840 4.120 0.000 0.000 0.246 18 V C 1.953 177.977 176.094 -0.117 0.000 1.047 18 V CA 2.231 64.490 62.300 -0.068 0.000 1.035 18 V CB -0.935 30.889 31.823 0.002 0.000 0.658 18 V HN 0.476 nan 8.190 nan 0.000 0.452 19 N N -0.276 118.324 118.700 -0.167 0.000 2.166 19 N HA -0.151 4.589 4.740 0.000 0.000 0.186 19 N C 1.984 177.324 175.510 -0.284 0.000 1.019 19 N CA 0.809 53.743 53.050 -0.192 0.000 0.856 19 N CB -0.087 38.283 38.487 -0.195 0.000 0.993 19 N HN 0.319 nan 8.380 nan 0.000 0.426 20 R N 0.880 121.097 120.500 -0.472 0.000 2.115 20 R HA 0.057 4.397 4.340 0.000 0.000 0.226 20 R C 2.078 178.200 176.300 -0.297 0.000 1.100 20 R CA 0.742 56.538 56.100 -0.507 0.000 0.980 20 R CB -0.755 29.021 30.300 -0.873 0.000 0.875 20 R HN 0.233 nan 8.270 nan 0.000 0.445 21 A N 1.111 123.794 122.820 -0.230 0.000 1.930 21 A HA -0.065 4.255 4.320 0.000 0.000 0.217 21 A C 2.273 179.833 177.584 -0.039 0.000 1.175 21 A CA 0.961 52.924 52.037 -0.124 0.000 0.627 21 A CB -0.411 18.546 19.000 -0.071 0.000 0.815 21 A HN 0.168 nan 8.150 nan 0.000 0.443 22 I N -0.123 120.423 120.570 -0.041 0.000 2.315 22 I HA -0.211 3.959 4.170 0.000 0.000 0.248 22 I C 1.643 177.753 176.117 -0.013 0.000 1.117 22 I CA 1.277 62.580 61.300 0.005 0.000 1.404 22 I CB -0.390 37.605 38.000 -0.007 0.000 1.071 22 I HN 0.219 nan 8.210 nan 0.000 0.419 23 D N 0.971 121.330 120.400 -0.069 0.000 2.178 23 D HA -0.133 4.507 4.640 0.000 0.000 0.201 23 D C 2.223 178.506 176.300 -0.027 0.000 0.980 23 D CA 1.246 55.206 54.000 -0.067 0.000 0.842 23 D CB -0.131 40.597 40.800 -0.120 0.000 0.948 23 D HN 0.341 nan 8.370 nan 0.000 0.472 24 I N 0.218 120.775 120.570 -0.022 0.000 2.252 24 I HA -0.243 3.927 4.170 0.000 0.000 0.245 24 I C 2.385 178.601 176.117 0.165 0.000 1.102 24 I CA 0.802 62.122 61.300 0.033 0.000 1.385 24 I CB -0.157 37.823 38.000 -0.034 0.000 1.064 24 I HN -0.024 nan 8.210 nan 0.000 0.414 25 M N -0.228 119.488 119.600 0.194 0.000 2.117 25 M HA -0.187 4.293 4.480 0.000 0.000 0.262 25 M C 2.471 178.822 176.300 0.085 0.000 1.065 25 M CA 1.621 57.053 55.300 0.219 0.000 1.114 25 M CB -0.355 32.352 32.600 0.178 0.000 1.361 25 M HN 0.114 nan 8.290 nan 0.000 0.408 26 S N -0.066 115.660 115.700 0.043 0.000 2.383 26 S HA -0.049 4.421 4.470 0.000 0.000 0.227 26 S C 1.825 176.433 174.600 0.013 0.000 1.026 26 S CA 0.985 59.189 58.200 0.007 0.000 0.981 26 S CB -0.241 62.952 63.200 -0.011 0.000 0.818 26 S HN 0.420 nan 8.310 nan 0.000 0.472 27 R N 1.356 121.875 120.500 0.032 0.000 2.189 27 R HA 0.087 4.427 4.340 0.000 0.000 0.218 27 R C 0.715 177.046 176.300 0.052 0.000 1.074 27 R CA 0.268 56.388 56.100 0.033 0.000 0.991 27 R CB -0.229 30.090 30.300 0.032 0.000 0.883 27 R HN 0.269 nan 8.270 nan 0.000 0.457 28 N N 1.418 120.167 118.700 0.081 0.000 2.442 28 N HA -0.039 4.701 4.740 0.000 0.000 0.265 28 N C 0.196 175.702 175.510 -0.007 0.000 1.138 28 N CA 0.501 53.592 53.050 0.069 0.000 0.956 28 N CB 1.293 39.842 38.487 0.103 0.000 1.067 28 N HN 0.076 nan 8.380 nan 0.000 0.474 29 T N -0.949 113.601 114.554 -0.007 0.000 3.129 29 T HA 0.040 4.390 4.350 0.000 0.000 0.267 29 T C 1.368 176.046 174.700 -0.037 0.000 1.018 29 T CA 0.268 62.353 62.100 -0.026 0.000 0.903 29 T CB -0.091 68.770 68.868 -0.011 0.000 1.067 29 T HN 0.489 nan 8.240 nan 0.000 0.549 30 T N 0.381 114.906 114.554 -0.049 0.000 3.034 30 T HA 0.239 4.590 4.350 0.000 0.000 0.248 30 T C 1.394 176.035 174.700 -0.098 0.000 1.040 30 T CA 0.504 62.572 62.100 -0.053 0.000 1.107 30 T CB -0.213 68.642 68.868 -0.021 0.000 0.932 30 T HN 0.429 nan 8.240 nan 0.000 0.474 31 L N -1.024 120.090 121.223 -0.181 0.000 3.174 31 L HA 0.654 4.994 4.340 0.000 0.000 0.283 31 L C -0.337 176.363 176.870 -0.282 0.000 1.187 31 L CA -0.583 54.116 54.840 -0.235 0.000 1.018 31 L CB 0.463 42.334 42.059 -0.312 0.000 1.433 31 L HN -0.088 nan 8.230 nan 0.000 0.593 32 V N 2.512 122.253 119.914 -0.289 0.000 2.432 32 V HA 0.384 4.504 4.120 0.000 0.000 0.275 32 V C 0.187 176.185 176.094 -0.159 0.000 1.043 32 V CA -0.510 61.636 62.300 -0.256 0.000 0.925 32 V CB 1.113 32.789 31.823 -0.246 0.000 0.985 32 V HN 0.107 nan 8.190 nan 0.000 0.466 33 K N 4.714 125.024 120.400 -0.149 0.000 2.310 33 K HA 0.196 4.516 4.320 0.000 0.000 0.290 33 K C 1.011 177.531 176.600 -0.134 0.000 1.077 33 K CA -0.189 56.027 56.287 -0.118 0.000 0.922 33 K CB 1.171 33.608 32.500 -0.106 0.000 1.057 33 K HN 0.541 nan 8.250 nan 0.000 0.479 34 Q N 1.107 120.848 119.800 -0.098 0.000 2.364 34 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 34 Q C 1.069 177.014 176.000 -0.093 0.000 0.977 34 Q CA 1.106 56.856 55.803 -0.088 0.000 0.885 34 Q CB -0.047 28.654 28.738 -0.060 0.000 0.941 34 Q HN 0.567 nan 8.270 nan 0.000 0.464 35 D N 0.413 120.759 120.400 -0.090 0.000 2.310 35 D HA -0.101 4.539 4.640 0.000 0.000 0.212 35 D C 1.618 177.853 176.300 -0.109 0.000 0.965 35 D CA 0.621 54.582 54.000 -0.064 0.000 0.879 35 D CB 0.254 41.039 40.800 -0.025 0.000 0.921 35 D HN 0.145 nan 8.370 nan 0.000 0.510 36 R N -0.542 119.799 120.500 -0.265 0.000 2.073 36 R HA -0.023 4.317 4.340 0.000 0.000 0.229 36 R C 2.261 178.394 176.300 -0.278 0.000 1.120 36 R CA 0.923 56.659 56.100 -0.607 0.000 0.967 36 R CB -0.221 29.462 30.300 -1.028 0.000 0.862 36 R HN 0.144 nan 8.270 nan 0.000 0.436 37 V N 1.102 120.925 119.914 -0.151 0.000 2.515 37 V HA -0.186 3.935 4.120 0.000 0.000 0.250 37 V C 2.395 178.467 176.094 -0.037 0.000 1.058 37 V CA 1.821 64.092 62.300 -0.049 0.000 1.064 37 V CB -0.536 31.263 31.823 -0.041 0.000 0.675 37 V HN 0.382 nan 8.190 nan 0.000 0.461 38 A N -0.641 122.150 122.820 -0.048 0.000 1.933 38 A HA -0.274 4.046 4.320 0.000 0.000 0.218 38 A C 2.179 179.742 177.584 -0.034 0.000 1.175 38 A CA 1.831 53.842 52.037 -0.044 0.000 0.628 38 A CB -0.400 18.578 19.000 -0.035 0.000 0.814 38 A HN 0.622 nan 8.150 nan 0.000 0.444 39 Q N -0.496 119.331 119.800 0.045 0.000 2.119 39 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 39 Q C 2.045 177.991 176.000 -0.089 0.000 0.972 39 Q CA 1.246 57.129 55.803 0.133 0.000 0.847 39 Q CB -0.306 28.713 28.738 0.468 0.000 0.903 39 Q HN 0.667 nan 8.270 nan 0.000 0.433 40 L N 0.512 121.717 121.223 -0.030 0.000 2.083 40 L HA -0.221 4.119 4.340 0.000 0.000 0.209 40 L C 1.756 178.533 176.870 -0.155 0.000 1.083 40 L CA 1.289 56.053 54.840 -0.126 0.000 0.752 40 L CB -0.369 41.746 42.059 0.093 0.000 0.899 40 L HN 0.289 nan 8.230 nan 0.000 0.433 41 N N -0.653 117.976 118.700 -0.118 0.000 2.216 41 N HA -0.204 4.536 4.740 0.000 0.000 0.183 41 N C 1.796 177.178 175.510 -0.214 0.000 1.017 41 N CA 0.755 53.727 53.050 -0.131 0.000 0.861 41 N CB 0.053 38.478 38.487 -0.104 0.000 0.986 41 N HN 0.348 nan 8.380 nan 0.000 0.428 42 E N 0.190 120.209 120.200 -0.302 0.000 2.077 42 E HA -0.166 4.184 4.350 0.000 0.000 0.193 42 E C 0.126 176.276 176.600 -0.751 0.000 0.989 42 E CA 1.005 57.074 56.400 -0.551 0.000 0.800 42 E CB 0.019 29.328 29.700 -0.651 0.000 0.746 42 E HN 0.450 nan 8.360 nan 0.000 0.452 43 W N 0.807 121.949 121.300 -0.263 0.000 2.817 43 W HA 0.365 5.025 4.660 0.000 0.000 0.433 43 W C 1.580 178.004 176.519 -0.159 0.000 0.838 43 W CA -0.835 56.382 57.345 -0.215 0.000 2.356 43 W CB 0.316 29.590 29.460 -0.309 0.000 1.216 43 W HN 0.032 nan 8.180 nan 0.000 0.793 44 R N -0.056 120.423 120.500 -0.034 0.000 2.096 44 R HA -0.131 4.209 4.340 0.000 0.000 0.235 44 R C 1.685 178.025 176.300 0.068 0.000 1.127 44 R CA 2.076 58.177 56.100 0.002 0.000 0.968 44 R CB -0.284 29.986 30.300 -0.049 0.000 0.861 44 R HN 0.035 nan 8.270 nan 0.000 0.440 45 T N 0.779 115.356 114.554 0.039 0.000 2.720 45 T HA -0.133 4.217 4.350 0.000 0.000 0.268 45 T C 1.360 176.187 174.700 0.211 0.000 1.037 45 T CA 1.825 63.964 62.100 0.065 0.000 1.144 45 T CB -0.156 68.703 68.868 -0.015 0.000 0.864 45 T HN 0.367 nan 8.240 nan 0.000 0.444 46 E N 0.765 121.106 120.200 0.235 0.000 2.072 46 E HA 0.014 4.365 4.350 0.000 0.000 0.191 46 E C 1.995 178.764 176.600 0.282 0.000 0.985 46 E CA 0.353 56.928 56.400 0.291 0.000 0.801 46 E CB -0.525 29.376 29.700 0.334 0.000 0.750 46 E HN 0.255 nan 8.360 nan 0.000 0.452 47 L N 1.304 122.667 121.223 0.233 0.000 2.012 47 L HA -0.213 4.127 4.340 0.000 0.000 0.210 47 L C 1.785 178.716 176.870 0.101 0.000 1.073 47 L CA 1.910 56.842 54.840 0.154 0.000 0.748 47 L CB -0.237 41.904 42.059 0.137 0.000 0.891 47 L HN 0.101 nan 8.230 nan 0.000 0.431 48 E N -0.698 119.590 120.200 0.146 0.000 2.106 48 E HA -0.201 4.149 4.350 0.000 0.000 0.192 48 E C 1.965 178.621 176.600 0.093 0.000 0.984 48 E CA 1.321 57.799 56.400 0.131 0.000 0.806 48 E CB -0.283 29.561 29.700 0.240 0.000 0.750 48 E HN 0.662 nan 8.360 nan 0.000 0.458 49 N N 0.186 118.989 118.700 0.171 0.000 2.104 49 N HA -0.143 4.598 4.740 0.000 0.000 0.190 49 N C 2.026 177.641 175.510 0.175 0.000 1.024 49 N CA 0.798 53.968 53.050 0.200 0.000 0.853 49 N CB -0.147 38.529 38.487 0.315 0.000 1.008 49 N HN 0.135 nan 8.380 nan 0.000 0.424 50 G N 1.268 110.049 108.800 -0.032 0.000 2.402 50 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 50 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 50 G C 1.486 176.140 174.900 -0.410 0.000 1.162 50 G CA 0.349 45.060 45.100 -0.647 0.000 0.777 50 G HN 0.187 nan 8.290 nan 0.000 0.539 51 I N -0.807 119.668 120.570 -0.159 0.000 2.264 51 I HA -0.181 3.989 4.170 0.000 0.000 0.248 51 I C 2.439 178.565 176.117 0.016 0.000 1.111 51 I CA 1.214 62.489 61.300 -0.042 0.000 1.382 51 I CB -0.197 37.838 38.000 0.059 0.000 1.060 51 I HN 0.256 nan 8.210 nan 0.000 0.418 52 Y N 1.394 121.635 120.300 -0.097 0.000 2.243 52 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 52 Y C 2.537 178.391 175.900 -0.076 0.000 1.124 52 Y CA 1.067 59.128 58.100 -0.065 0.000 1.159 52 Y CB -0.296 38.094 38.460 -0.117 0.000 1.008 52 Y HN 0.072 nan 8.280 nan 0.000 0.527 53 A N 0.890 123.690 122.820 -0.033 0.000 1.986 53 A HA -0.226 4.094 4.320 0.000 0.000 0.220 53 A C 2.401 179.886 177.584 -0.165 0.000 1.171 53 A CA 1.956 53.974 52.037 -0.033 0.000 0.640 53 A CB -1.528 17.483 19.000 0.018 0.000 0.811 53 A HN 0.634 nan 8.150 nan 0.000 0.451 54 A N -0.351 122.189 122.820 -0.466 0.000 1.948 54 A HA -0.217 4.103 4.320 0.000 0.000 0.220 54 A C 1.576 179.170 177.584 0.017 0.000 1.177 54 A CA 2.045 53.800 52.037 -0.471 0.000 0.636 54 A CB -0.440 17.686 19.000 -1.457 0.000 0.815 54 A HN 0.445 nan 8.150 nan 0.000 0.449 55 D N -3.459 116.931 120.400 -0.016 0.000 2.349 55 D HA 0.147 4.787 4.640 0.000 0.000 0.214 55 D C 0.890 177.338 176.300 0.246 0.000 1.063 55 D CA 0.306 54.517 54.000 0.353 0.000 0.847 55 D CB 0.159 41.163 40.800 0.341 0.000 0.933 55 D HN 0.671 nan 8.370 nan 0.000 0.513 56 Y N 1.076 121.225 120.300 -0.251 0.000 2.483 56 Y HA 0.164 4.715 4.550 0.000 0.000 0.258 56 Y C 0.111 175.529 175.900 -0.803 0.000 1.083 56 Y CA 0.084 57.945 58.100 -0.398 0.000 1.283 56 Y CB 0.748 38.962 38.460 -0.410 0.000 1.178 56 Y HN -0.159 nan 8.280 nan 0.000 0.515 57 E N -0.273 119.401 120.200 -0.877 0.000 2.449 57 E HA 0.288 4.638 4.350 0.000 0.000 0.278 57 E C -1.525 174.748 176.600 -0.546 0.000 0.992 57 E CA -1.128 54.717 56.400 -0.925 0.000 0.807 57 E CB 1.152 30.706 29.700 -0.243 0.000 1.350 57 E HN 0.187 nan 8.360 nan 0.000 0.462 58 N N 0.994 119.522 118.700 -0.287 0.000 2.503 58 N HA 0.148 4.888 4.740 0.000 0.000 0.267 58 N C -1.633 173.629 175.510 -0.414 0.000 1.214 58 N CA -1.351 51.634 53.050 -0.109 0.000 0.959 58 N CB 0.978 39.468 38.487 0.005 0.000 1.142 58 N HN 0.428 nan 8.380 nan 0.000 0.455 59 P HA -0.037 nan 4.420 nan 0.000 0.245 59 P C 0.260 177.555 177.300 -0.009 0.000 1.206 59 P CA 0.766 63.757 63.100 -0.182 0.000 0.781 59 P CB 0.161 31.794 31.700 -0.111 0.000 0.994 60 Y N 0.723 121.176 120.300 0.256 0.000 2.151 60 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 60 Y C 2.384 178.578 175.900 0.489 0.000 1.166 60 Y CA 1.305 59.616 58.100 0.352 0.000 1.163 60 Y CB -2.197 36.372 38.460 0.182 0.000 0.974 60 Y HN 0.109 nan 8.280 nan 0.000 0.511 61 Y N -0.295 120.101 120.300 0.160 0.000 2.524 61 Y HA 0.292 4.842 4.550 0.000 0.000 0.266 61 Y C -0.385 175.313 175.900 -0.336 0.000 1.180 61 Y CA -1.557 56.409 58.100 -0.224 0.000 1.244 61 Y CB -1.353 36.747 38.460 -0.601 0.000 1.125 61 Y HN 0.140 nan 8.280 nan 0.000 0.524 62 D N 2.149 122.597 120.400 0.081 0.000 2.802 62 D HA -0.318 4.322 4.640 0.000 0.000 0.229 62 D C -0.442 175.679 176.300 -0.299 0.000 1.203 62 D CA 1.273 55.236 54.000 -0.062 0.000 0.712 62 D CB -1.643 39.159 40.800 0.003 0.000 0.973 62 D HN 0.814 nan 8.370 nan 0.000 0.407 63 N N -0.524 117.963 118.700 -0.355 0.000 2.727 63 N HA -0.272 4.468 4.740 0.000 0.000 0.249 63 N C -0.211 174.868 175.510 -0.718 0.000 1.048 63 N CA 0.586 53.373 53.050 -0.438 0.000 0.714 63 N CB -0.765 37.603 38.487 -0.198 0.000 0.959 63 N HN 0.411 nan 8.380 nan 0.000 0.544 64 S N -3.265 111.511 115.700 -1.540 0.000 3.476 64 S HA -0.249 4.221 4.470 0.000 0.000 0.309 64 S C 1.386 175.699 174.600 -0.478 0.000 1.222 64 S CA 1.483 58.979 58.200 -1.174 0.000 0.922 64 S CB -1.701 61.180 63.200 -0.531 0.000 1.023 64 S HN 0.849 nan 8.310 nan 0.000 0.591 65 T N -2.840 111.462 114.554 -0.420 0.000 2.990 65 T HA 0.361 4.711 4.350 0.000 0.000 0.250 65 T C 0.753 175.641 174.700 0.312 0.000 1.041 65 T CA 0.556 62.670 62.100 0.024 0.000 1.010 65 T CB -0.393 68.448 68.868 -0.045 0.000 1.003 65 T HN 0.531 nan 8.240 nan 0.000 0.499 66 F N 0.815 120.778 119.950 0.021 0.000 3.100 66 F HA -0.270 4.257 4.527 0.000 0.000 0.284 66 F C 1.750 177.821 175.800 0.452 0.000 0.875 66 F CA -0.022 58.023 58.000 0.076 0.000 1.039 66 F CB -2.103 36.900 39.000 0.004 0.000 1.111 66 F HN 0.398 nan 8.300 nan 0.000 0.575 67 A N 0.175 123.246 122.820 0.418 0.000 1.940 67 A HA -0.219 4.101 4.320 0.000 0.000 0.219 67 A C 2.235 180.152 177.584 0.557 0.000 1.176 67 A CA 2.118 54.358 52.037 0.338 0.000 0.631 67 A CB -0.820 18.170 19.000 -0.016 0.000 0.814 67 A HN 0.770 nan 8.150 nan 0.000 0.446 68 S N -0.986 115.076 115.700 0.604 0.000 2.603 68 S HA -0.095 4.375 4.470 0.000 0.000 0.229 68 S C 1.159 176.245 174.600 0.810 0.000 0.972 68 S CA 0.816 59.374 58.200 0.596 0.000 0.935 68 S CB -0.894 62.587 63.200 0.468 0.000 0.769 68 S HN 0.776 nan 8.310 nan 0.000 0.536 69 H N -0.477 119.056 119.070 0.772 0.000 2.539 69 H HA 0.328 4.884 4.556 0.000 0.000 0.269 69 H C -0.704 174.933 175.328 0.515 0.000 0.980 69 H CA -0.103 56.359 56.048 0.689 0.000 1.152 69 H CB 0.136 30.274 29.762 0.627 0.000 1.407 69 H HN 0.412 nan 8.280 nan 0.000 0.564 70 F N 0.425 120.736 119.950 0.602 0.000 2.579 70 F HA 0.361 4.888 4.527 0.000 0.000 0.324 70 F C -0.650 175.415 175.800 0.443 0.000 1.058 70 F CA -1.194 57.083 58.000 0.462 0.000 0.944 70 F CB 1.653 40.863 39.000 0.351 0.000 1.245 70 F HN -0.106 nan 8.300 nan 0.000 0.477 71 Y N 1.672 122.205 120.300 0.387 0.000 2.262 71 Y HA 0.217 4.767 4.550 0.000 0.000 0.317 71 Y C -1.765 174.248 175.900 0.188 0.000 1.230 71 Y CA -1.221 57.033 58.100 0.258 0.000 1.166 71 Y CB 0.815 39.411 38.460 0.226 0.000 1.254 71 Y HN 0.608 nan 8.280 nan 0.000 0.405 72 D N 8.806 128.969 120.400 -0.395 0.000 2.317 72 D HA 0.301 4.941 4.640 0.000 0.000 0.234 72 D C -1.874 174.024 176.300 -0.670 0.000 1.112 72 D CA -2.290 51.496 54.000 -0.355 0.000 0.840 72 D CB 2.239 42.925 40.800 -0.190 0.000 1.078 72 D HN 0.379 nan 8.370 nan 0.000 0.486 73 P HA -0.091 nan 4.420 nan 0.000 0.222 73 P C 0.462 177.742 177.300 -0.033 0.000 1.147 73 P CA 0.661 63.623 63.100 -0.231 0.000 0.790 73 P CB 0.692 32.281 31.700 -0.185 0.000 0.780 74 D N 0.259 120.603 120.400 -0.094 0.000 2.194 74 D HA -0.073 4.567 4.640 0.000 0.000 0.204 74 D C 1.374 177.648 176.300 -0.043 0.000 0.964 74 D CA 1.120 55.097 54.000 -0.038 0.000 0.846 74 D CB -0.245 40.525 40.800 -0.051 0.000 0.962 74 D HN 0.393 nan 8.370 nan 0.000 0.490 75 N N -1.121 117.524 118.700 -0.091 0.000 2.181 75 N HA 0.107 4.847 4.740 0.000 0.000 0.207 75 N C 1.298 176.766 175.510 -0.070 0.000 1.182 75 N CA 0.679 53.688 53.050 -0.068 0.000 0.893 75 N CB 0.271 38.715 38.487 -0.073 0.000 1.032 75 N HN 0.027 nan 8.380 nan 0.000 0.513 76 G N 0.193 108.896 108.800 -0.162 0.000 2.198 76 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 76 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 76 G C -0.461 174.431 174.900 -0.014 0.000 1.025 76 G CA 0.716 45.747 45.100 -0.116 0.000 0.769 76 G HN 0.540 nan 8.290 nan 0.000 0.507 77 K N -0.955 119.387 120.400 -0.096 0.000 2.350 77 K HA 0.732 5.052 4.320 0.000 0.000 0.241 77 K C 0.305 176.934 176.600 0.049 0.000 0.994 77 K CA -0.389 55.900 56.287 0.004 0.000 0.839 77 K CB 1.850 34.321 32.500 -0.048 0.000 1.244 77 K HN 0.106 nan 8.250 nan 0.000 0.443 78 T N -0.873 113.738 114.554 0.095 0.000 2.888 78 T HA 0.144 4.494 4.350 0.000 0.000 0.283 78 T C 0.794 175.516 174.700 0.036 0.000 1.013 78 T CA -0.295 61.903 62.100 0.164 0.000 0.938 78 T CB 0.178 69.172 68.868 0.210 0.000 1.298 78 T HN 0.615 nan 8.240 nan 0.000 0.580 79 Y N 0.152 120.356 120.300 -0.161 0.000 2.561 79 Y HA 0.502 5.052 4.550 0.000 0.000 0.291 79 Y C 0.291 176.075 175.900 -0.193 0.000 1.141 79 Y CA -0.133 57.825 58.100 -0.238 0.000 1.303 79 Y CB -0.397 37.804 38.460 -0.431 0.000 1.015 79 Y HN 0.251 nan 8.280 nan 0.000 0.547 80 I N 3.289 123.502 120.570 -0.596 0.000 2.362 80 I HA 0.343 4.513 4.170 0.000 0.000 0.289 80 I C -2.392 173.547 176.117 -0.295 0.000 0.994 80 I CA -2.479 58.527 61.300 -0.489 0.000 1.158 80 I CB 1.450 39.105 38.000 -0.576 0.000 1.315 80 I HN -0.134 nan 8.210 nan 0.000 0.451 81 P HA 0.023 nan 4.420 nan 0.000 0.262 81 P C -0.289 176.773 177.300 -0.397 0.000 1.182 81 P CA 0.379 63.164 63.100 -0.526 0.000 0.761 81 P CB 0.044 31.386 31.700 -0.597 0.000 0.795 82 F N -0.865 119.060 119.950 -0.042 0.000 2.748 82 F HA -0.280 4.247 4.527 0.000 0.000 0.370 82 F C 1.015 176.800 175.800 -0.025 0.000 0.620 82 F CA 0.750 58.733 58.000 -0.028 0.000 1.233 82 F CB -2.396 36.585 39.000 -0.031 0.000 1.708 82 F HN 0.350 nan 8.300 nan 0.000 0.298 83 A N 0.493 123.351 122.820 0.063 0.000 2.304 83 A HA 0.578 4.898 4.320 0.000 0.000 0.271 83 A C 0.720 178.349 177.584 0.074 0.000 1.091 83 A CA -0.607 51.459 52.037 0.047 0.000 0.812 83 A CB 0.565 19.546 19.000 -0.031 0.000 1.056 83 A HN 0.083 nan 8.150 nan 0.000 0.489 84 K N 0.943 121.395 120.400 0.087 0.000 2.382 84 K HA 0.211 4.531 4.320 0.000 0.000 0.275 84 K C 0.101 176.794 176.600 0.156 0.000 1.009 84 K CA 0.133 56.481 56.287 0.101 0.000 0.970 84 K CB 0.694 33.240 32.500 0.077 0.000 0.934 84 K HN 0.821 nan 8.250 nan 0.000 0.479 85 Q N 0.040 119.945 119.800 0.175 0.000 2.385 85 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 85 Q C 0.731 176.857 176.000 0.211 0.000 1.050 85 Q CA -0.599 55.370 55.803 0.277 0.000 0.903 85 Q CB 0.366 29.343 28.738 0.397 0.000 1.325 85 Q HN 0.429 nan 8.270 nan 0.000 0.485 86 A N -0.024 122.979 122.820 0.305 0.000 2.015 86 A HA -0.161 4.159 4.320 0.000 0.000 0.219 86 A C 1.899 179.476 177.584 -0.012 0.000 1.163 86 A CA 1.723 53.885 52.037 0.209 0.000 0.646 86 A CB -0.531 18.702 19.000 0.388 0.000 0.806 86 A HN 0.730 nan 8.150 nan 0.000 0.448 87 K N 0.386 120.658 120.400 -0.213 0.000 2.001 87 K HA -0.194 4.126 4.320 0.000 0.000 0.208 87 K C 2.102 178.610 176.600 -0.152 0.000 1.048 87 K CA 1.587 57.668 56.287 -0.343 0.000 0.932 87 K CB -0.245 31.785 32.500 -0.784 0.000 0.715 87 K HN 0.722 nan 8.250 nan 0.000 0.437 88 E N -0.489 119.647 120.200 -0.106 0.000 2.106 88 E HA -0.140 4.210 4.350 0.000 0.000 0.192 88 E C 1.583 178.101 176.600 -0.136 0.000 0.984 88 E CA 1.554 57.906 56.400 -0.080 0.000 0.806 88 E CB -0.302 29.376 29.700 -0.036 0.000 0.750 88 E HN 0.173 nan 8.360 nan 0.000 0.458 89 T N 0.783 115.225 114.554 -0.187 0.000 2.770 89 T HA -0.032 4.318 4.350 0.000 0.000 0.263 89 T C 1.927 176.422 174.700 -0.342 0.000 1.039 89 T CA 1.256 63.142 62.100 -0.356 0.000 1.142 89 T CB -0.530 68.027 68.868 -0.518 0.000 0.868 89 T HN 0.474 nan 8.240 nan 0.000 0.435 90 G N 1.189 109.865 108.800 -0.206 0.000 2.418 90 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 90 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 90 G C 1.818 176.825 174.900 0.178 0.000 1.158 90 G CA 0.907 46.067 45.100 0.100 0.000 0.771 90 G HN 0.571 nan 8.290 nan 0.000 0.545 91 A N 0.702 123.563 122.820 0.068 0.000 1.930 91 A HA 0.012 4.332 4.320 0.000 0.000 0.217 91 A C 2.194 179.821 177.584 0.071 0.000 1.175 91 A CA 2.083 54.172 52.037 0.087 0.000 0.627 91 A CB -0.424 18.581 19.000 0.008 0.000 0.815 91 A HN 0.417 nan 8.150 nan 0.000 0.443 92 K N -1.407 118.930 120.400 -0.105 0.000 2.044 92 K HA -0.223 4.097 4.320 0.000 0.000 0.210 92 K C 1.702 178.135 176.600 -0.278 0.000 1.049 92 K CA 2.052 58.178 56.287 -0.267 0.000 0.927 92 K CB -0.387 31.797 32.500 -0.526 0.000 0.713 92 K HN 0.492 nan 8.250 nan 0.000 0.443 93 Y N -0.493 119.812 120.300 0.009 0.000 2.439 93 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 93 Y C 1.943 177.872 175.900 0.048 0.000 1.130 93 Y CA 0.599 58.688 58.100 -0.019 0.000 1.254 93 Y CB -0.440 38.069 38.460 0.081 0.000 1.000 93 Y HN 0.134 nan 8.280 nan 0.000 0.554 94 F N 1.022 121.042 119.950 0.118 0.000 2.146 94 F HA -0.169 4.359 4.527 0.000 0.000 0.298 94 F C 1.968 177.836 175.800 0.114 0.000 1.096 94 F CA 1.660 59.731 58.000 0.118 0.000 1.275 94 F CB -0.092 38.988 39.000 0.133 0.000 1.008 94 F HN -0.144 nan 8.300 nan 0.000 0.480 95 K N 0.122 120.677 120.400 0.259 0.000 2.076 95 K HA -0.053 4.267 4.320 0.000 0.000 0.204 95 K C 2.080 178.599 176.600 -0.136 0.000 1.051 95 K CA 1.397 57.737 56.287 0.089 0.000 0.949 95 K CB -0.317 32.260 32.500 0.130 0.000 0.726 95 K HN 0.307 nan 8.250 nan 0.000 0.443 96 L N 0.761 121.892 121.223 -0.153 0.000 2.046 96 L HA -0.200 4.140 4.340 0.000 0.000 0.208 96 L C 2.598 179.381 176.870 -0.145 0.000 1.077 96 L CA 1.138 55.829 54.840 -0.248 0.000 0.747 96 L CB -0.593 41.111 42.059 -0.590 0.000 0.896 96 L HN 0.228 nan 8.230 nan 0.000 0.432 97 A N 0.292 123.071 122.820 -0.067 0.000 1.877 97 A HA -0.144 4.176 4.320 0.000 0.000 0.216 97 A C 2.403 179.954 177.584 -0.055 0.000 1.186 97 A CA 1.813 53.866 52.037 0.027 0.000 0.620 97 A CB -1.299 17.636 19.000 -0.108 0.000 0.822 97 A HN 0.440 nan 8.150 nan 0.000 0.443 98 G N -0.479 108.032 108.800 -0.482 0.000 2.418 98 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 98 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 98 G C 1.410 175.778 174.900 -0.887 0.000 1.158 98 G CA 1.002 45.144 45.100 -1.597 0.000 0.771 98 G HN 0.675 nan 8.290 nan 0.000 0.545 99 E N 0.531 120.429 120.200 -0.503 0.000 2.106 99 E HA -0.065 4.285 4.350 0.000 0.000 0.192 99 E C 2.849 179.380 176.600 -0.115 0.000 0.984 99 E CA 1.080 57.358 56.400 -0.203 0.000 0.806 99 E CB -0.090 29.541 29.700 -0.115 0.000 0.750 99 E HN 0.346 nan 8.360 nan 0.000 0.458 100 S N 0.293 115.946 115.700 -0.079 0.000 2.383 100 S HA -0.163 4.307 4.470 0.000 0.000 0.227 100 S C 1.704 176.280 174.600 -0.041 0.000 1.026 100 S CA 0.812 59.000 58.200 -0.020 0.000 0.981 100 S CB -0.304 62.931 63.200 0.059 0.000 0.818 100 S HN 0.342 nan 8.310 nan 0.000 0.472 101 Y N 2.399 122.579 120.300 -0.200 0.000 2.181 101 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 101 Y C 2.021 177.828 175.900 -0.153 0.000 1.146 101 Y CA 1.543 59.517 58.100 -0.209 0.000 1.164 101 Y CB -0.171 38.069 38.460 -0.366 0.000 0.982 101 Y HN 0.110 nan 8.280 nan 0.000 0.515 102 K N -0.307 120.038 120.400 -0.091 0.000 2.211 102 K HA -0.161 4.159 4.320 0.000 0.000 0.203 102 K C 1.711 178.242 176.600 -0.115 0.000 1.050 102 K CA 1.065 57.292 56.287 -0.100 0.000 0.945 102 K CB -0.236 32.259 32.500 -0.008 0.000 0.732 102 K HN 0.327 nan 8.250 nan 0.000 0.451 103 N N 0.917 119.558 118.700 -0.098 0.000 2.398 103 N HA -0.077 4.663 4.740 0.000 0.000 0.188 103 N C -0.462 174.990 175.510 -0.096 0.000 1.122 103 N CA 0.510 53.515 53.050 -0.076 0.000 0.866 103 N CB 0.284 38.742 38.487 -0.047 0.000 0.970 103 N HN -0.040 nan 8.380 nan 0.000 0.462 104 K N 0.631 120.938 120.400 -0.155 0.000 3.339 104 K HA -0.121 4.199 4.320 0.000 0.000 0.299 104 K C -1.140 175.377 176.600 -0.137 0.000 1.270 104 K CA 0.550 56.739 56.287 -0.162 0.000 0.875 104 K CB -1.978 30.459 32.500 -0.105 0.000 1.298 104 K HN 0.338 nan 8.250 nan 0.000 0.485 105 D N 1.375 121.699 120.400 -0.126 0.000 2.524 105 D HA 0.162 4.802 4.640 0.000 0.000 0.222 105 D C 1.555 177.744 176.300 -0.186 0.000 1.142 105 D CA -0.323 53.603 54.000 -0.123 0.000 0.973 105 D CB 0.589 41.352 40.800 -0.060 0.000 1.025 105 D HN -0.069 nan 8.370 nan 0.000 0.519 106 M N 0.616 120.009 119.600 -0.347 0.000 2.117 106 M HA -0.121 4.359 4.480 0.000 0.000 0.262 106 M C 1.751 177.765 176.300 -0.476 0.000 1.065 106 M CA 1.343 56.306 55.300 -0.563 0.000 1.114 106 M CB -0.544 31.255 32.600 -1.335 0.000 1.361 106 M HN 0.166 nan 8.290 nan 0.000 0.408 107 K N -0.096 120.039 120.400 -0.442 0.000 2.057 107 K HA -0.210 4.110 4.320 0.000 0.000 0.207 107 K C 2.159 178.741 176.600 -0.031 0.000 1.049 107 K CA 1.401 57.615 56.287 -0.122 0.000 0.931 107 K CB -0.197 32.276 32.500 -0.045 0.000 0.714 107 K HN 0.221 nan 8.250 nan 0.000 0.440 108 Q N 0.830 120.587 119.800 -0.073 0.000 2.079 108 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 108 Q C 1.902 177.923 176.000 0.036 0.000 0.974 108 Q CA 1.779 57.559 55.803 -0.040 0.000 0.840 108 Q CB -0.201 28.549 28.738 0.021 0.000 0.898 108 Q HN 0.310 nan 8.270 nan 0.000 0.430 109 A N -0.417 122.394 122.820 -0.016 0.000 1.865 109 A HA -0.165 4.155 4.320 0.000 0.000 0.217 109 A C 1.809 179.218 177.584 -0.293 0.000 1.191 109 A CA 1.649 53.624 52.037 -0.103 0.000 0.623 109 A CB -0.994 17.901 19.000 -0.175 0.000 0.826 109 A HN 0.497 nan 8.150 nan 0.000 0.444 110 F N -1.767 118.159 119.950 -0.040 0.000 2.456 110 F HA 0.050 4.577 4.527 0.000 0.000 0.298 110 F C 1.830 177.599 175.800 -0.052 0.000 1.104 110 F CA 0.640 58.588 58.000 -0.086 0.000 1.435 110 F CB -0.473 38.549 39.000 0.036 0.000 1.078 110 F HN 0.366 nan 8.300 nan 0.000 0.546 111 F N -0.405 119.521 119.950 -0.040 0.000 2.113 111 F HA -0.218 4.309 4.527 0.000 0.000 0.297 111 F C 2.088 177.770 175.800 -0.196 0.000 1.103 111 F CA 1.581 59.493 58.000 -0.146 0.000 1.248 111 F CB -0.870 37.964 39.000 -0.275 0.000 0.999 111 F HN -0.103 nan 8.300 nan 0.000 0.475 112 Y N 0.018 120.229 120.300 -0.148 0.000 2.274 112 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 112 Y C 2.247 177.979 175.900 -0.280 0.000 1.145 112 Y CA 1.242 59.200 58.100 -0.237 0.000 1.203 112 Y CB -1.084 37.392 38.460 0.026 0.000 0.984 112 Y HN 0.199 nan 8.280 nan 0.000 0.533 113 L N -0.167 120.924 121.223 -0.221 0.000 2.056 113 L HA -0.033 4.307 4.340 0.000 0.000 0.207 113 L C 2.423 179.163 176.870 -0.217 0.000 1.078 113 L CA 2.145 56.736 54.840 -0.414 0.000 0.749 113 L CB -1.238 40.322 42.059 -0.832 0.000 0.901 113 L HN 0.173 nan 8.230 nan 0.000 0.433 114 G N -0.401 108.277 108.800 -0.204 0.000 2.440 114 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 114 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 114 G C 1.641 176.418 174.900 -0.206 0.000 1.154 114 G CA 1.169 46.171 45.100 -0.165 0.000 0.767 114 G HN 0.434 nan 8.290 nan 0.000 0.552 115 L N 0.377 121.371 121.223 -0.380 0.000 2.017 115 L HA -0.096 4.244 4.340 0.000 0.000 0.208 115 L C 3.133 180.038 176.870 0.058 0.000 1.073 115 L CA 1.381 55.989 54.840 -0.386 0.000 0.745 115 L CB -0.439 41.153 42.059 -0.778 0.000 0.894 115 L HN 0.335 nan 8.230 nan 0.000 0.432 116 S N -0.057 115.750 115.700 0.178 0.000 2.370 116 S HA -0.155 4.315 4.470 0.000 0.000 0.226 116 S C 1.977 176.774 174.600 0.329 0.000 1.033 116 S CA 1.233 59.670 58.200 0.395 0.000 1.011 116 S CB -0.235 63.220 63.200 0.424 0.000 0.852 116 S HN 0.297 nan 8.310 nan 0.000 0.457 117 L N 0.257 121.602 121.223 0.203 0.000 2.131 117 L HA -0.113 4.227 4.340 0.000 0.000 0.210 117 L C 2.450 179.377 176.870 0.095 0.000 1.092 117 L CA 1.816 56.739 54.840 0.138 0.000 0.759 117 L CB -0.743 41.374 42.059 0.096 0.000 0.903 117 L HN 0.515 nan 8.230 nan 0.000 0.435 118 H N -0.756 118.269 119.070 -0.075 0.000 2.321 118 H HA -0.216 4.340 4.556 0.000 0.000 0.300 118 H C 2.200 177.397 175.328 -0.218 0.000 1.087 118 H CA 2.004 57.890 56.048 -0.270 0.000 1.319 118 H CB -0.048 29.359 29.762 -0.591 0.000 1.379 118 H HN 0.178 nan 8.280 nan 0.000 0.501 119 Y N -0.389 120.007 120.300 0.159 0.000 2.224 119 Y HA -0.169 4.382 4.550 0.000 0.000 0.289 119 Y C 2.451 178.398 175.900 0.077 0.000 1.146 119 Y CA 1.075 59.248 58.100 0.122 0.000 1.182 119 Y CB -0.457 38.073 38.460 0.117 0.000 0.983 119 Y HN 0.285 nan 8.280 nan 0.000 0.524 120 L N 0.023 121.336 121.223 0.149 0.000 2.046 120 L HA -0.058 4.282 4.340 0.000 0.000 0.208 120 L C 2.366 179.280 176.870 0.073 0.000 1.077 120 L CA 2.219 57.058 54.840 -0.001 0.000 0.747 120 L CB -1.202 40.660 42.059 -0.327 0.000 0.896 120 L HN 0.176 nan 8.230 nan 0.000 0.432 121 G N -1.152 107.713 108.800 0.108 0.000 2.418 121 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 121 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 121 G C 1.342 176.419 174.900 0.295 0.000 1.158 121 G CA 0.812 46.030 45.100 0.197 0.000 0.771 121 G HN 0.414 nan 8.290 nan 0.000 0.545 122 D N 0.321 120.833 120.400 0.187 0.000 2.123 122 D HA -0.132 4.508 4.640 0.000 0.000 0.196 122 D C 2.929 179.177 176.300 -0.088 0.000 0.992 122 D CA 1.611 55.550 54.000 -0.102 0.000 0.833 122 D CB -0.387 40.358 40.800 -0.092 0.000 0.954 122 D HN 0.320 nan 8.370 nan 0.000 0.455 123 V N -0.990 118.987 119.914 0.105 0.000 3.241 123 V HA -0.102 4.018 4.120 0.000 0.000 0.269 123 V C 1.198 177.378 176.094 0.143 0.000 1.151 123 V CA 1.325 63.721 62.300 0.160 0.000 1.158 123 V CB -0.892 31.066 31.823 0.225 0.000 0.764 123 V HN -0.033 nan 8.190 nan 0.000 0.508 124 N N -0.122 118.679 118.700 0.169 0.000 2.412 124 N HA 0.028 4.768 4.740 0.000 0.000 0.184 124 N C 0.918 176.572 175.510 0.240 0.000 1.101 124 N CA 0.173 53.369 53.050 0.244 0.000 0.881 124 N CB -0.005 38.671 38.487 0.315 0.000 0.969 124 N HN 0.447 nan 8.380 nan 0.000 0.459 125 Q N 0.917 120.650 119.800 -0.112 0.000 2.349 125 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 125 Q C -1.902 173.976 176.000 -0.204 0.000 0.980 125 Q CA -1.978 53.449 55.803 -0.627 0.000 0.924 125 Q CB 1.333 29.202 28.738 -1.448 0.000 1.209 125 Q HN 0.107 nan 8.270 nan 0.000 0.445 126 P HA -0.212 nan 4.420 nan 0.000 0.216 126 P C 1.117 178.495 177.300 0.130 0.000 1.154 126 P CA 1.839 64.971 63.100 0.054 0.000 0.865 126 P CB 0.113 31.842 31.700 0.049 0.000 0.789 127 M N -2.420 117.201 119.600 0.036 0.000 2.159 127 M HA -0.200 4.280 4.480 0.000 0.000 0.263 127 M C 2.156 178.589 176.300 0.221 0.000 1.063 127 M CA 1.621 57.027 55.300 0.175 0.000 1.110 127 M CB -0.919 31.664 32.600 -0.028 0.000 1.374 127 M HN 0.145 nan 8.290 nan 0.000 0.411 128 H N -0.766 118.272 119.070 -0.054 0.000 2.495 128 H HA 0.082 4.638 4.556 0.000 0.000 0.287 128 H C 1.879 177.265 175.328 0.097 0.000 1.033 128 H CA 1.235 57.179 56.048 -0.174 0.000 1.307 128 H CB 0.255 29.762 29.762 -0.425 0.000 1.401 128 H HN 0.394 nan 8.280 nan 0.000 0.555 129 A N 0.294 123.219 122.820 0.175 0.000 2.251 129 A HA 0.347 4.667 4.320 0.000 0.000 0.209 129 A C 1.900 179.499 177.584 0.025 0.000 1.187 129 A CA 0.747 52.862 52.037 0.130 0.000 0.823 129 A CB 0.150 19.210 19.000 0.101 0.000 0.846 129 A HN 0.332 nan 8.150 nan 0.000 0.486 130 A N -0.936 121.886 122.820 0.003 0.000 2.585 130 A HA 0.406 4.726 4.320 0.000 0.000 0.266 130 A C 0.438 178.005 177.584 -0.028 0.000 1.178 130 A CA 0.162 52.085 52.037 -0.190 0.000 0.966 130 A CB -0.561 17.972 19.000 -0.777 0.000 1.170 130 A HN 0.482 nan 8.150 nan 0.000 0.558 131 N N -1.155 117.662 118.700 0.195 0.000 2.740 131 N HA -0.211 4.529 4.740 0.000 0.000 0.248 131 N C -0.613 174.947 175.510 0.084 0.000 1.062 131 N CA 0.619 53.770 53.050 0.168 0.000 0.704 131 N CB -1.317 37.204 38.487 0.057 0.000 0.968 131 N HN 0.565 nan 8.380 nan 0.000 0.547 132 F N 1.858 121.876 119.950 0.113 0.000 2.334 132 F HA 0.360 4.887 4.527 0.000 0.000 0.367 132 F C 1.001 176.910 175.800 0.180 0.000 1.115 132 F CA -0.329 57.745 58.000 0.123 0.000 1.116 132 F CB 0.502 39.662 39.000 0.266 0.000 1.230 132 F HN 0.068 nan 8.300 nan 0.000 0.484 133 T N 1.107 115.390 114.554 -0.450 0.000 2.880 133 T HA 0.199 4.549 4.350 0.000 0.000 0.279 133 T C 1.036 175.425 174.700 -0.519 0.000 0.990 133 T CA -0.726 61.051 62.100 -0.538 0.000 0.938 133 T CB 1.047 69.370 68.868 -0.908 0.000 1.206 133 T HN 0.683 nan 8.240 nan 0.000 0.573 134 N N -0.717 117.697 118.700 -0.476 0.000 2.550 134 N HA 0.035 4.775 4.740 0.000 0.000 0.186 134 N C 1.271 176.642 175.510 -0.231 0.000 1.110 134 N CA 0.201 53.101 53.050 -0.250 0.000 0.912 134 N CB -0.166 38.200 38.487 -0.201 0.000 0.968 134 N HN 0.537 nan 8.380 nan 0.000 0.448 135 L N -0.333 120.704 121.223 -0.309 0.000 2.590 135 L HA 0.181 4.521 4.340 0.000 0.000 0.227 135 L C 0.562 177.282 176.870 -0.250 0.000 1.099 135 L CA -0.149 54.560 54.840 -0.217 0.000 0.872 135 L CB 0.351 42.303 42.059 -0.179 0.000 1.088 135 L HN -0.071 nan 8.230 nan 0.000 0.479 136 S N -0.547 114.877 115.700 -0.460 0.000 2.576 136 S HA 0.064 4.534 4.470 0.000 0.000 0.276 136 S C -0.443 173.973 174.600 -0.307 0.000 1.339 136 S CA -0.260 57.635 58.200 -0.509 0.000 1.039 136 S CB 0.377 62.924 63.200 -1.088 0.000 0.902 136 S HN 0.093 nan 8.310 nan 0.000 0.516 137 Y N 5.227 125.426 120.300 -0.168 0.000 2.496 137 Y HA 0.228 4.778 4.550 0.000 0.000 0.334 137 Y C -2.010 173.971 175.900 0.134 0.000 1.080 137 Y CA -1.753 56.337 58.100 -0.017 0.000 1.355 137 Y CB 0.455 38.912 38.460 -0.005 0.000 1.193 137 Y HN 0.355 nan 8.280 nan 0.000 0.523 138 P HA 0.076 nan 4.420 nan 0.000 0.287 138 P C -1.655 175.578 177.300 -0.110 0.000 1.281 138 P CA -0.603 62.220 63.100 -0.463 0.000 0.781 138 P CB 1.218 32.661 31.700 -0.428 0.000 0.903 139 Q N 2.015 121.770 119.800 -0.075 0.000 2.330 139 Q HA 0.374 4.714 4.340 0.000 0.000 0.279 139 Q C 1.077 177.139 176.000 0.104 0.000 1.024 139 Q CA 0.622 56.413 55.803 -0.019 0.000 0.900 139 Q CB -0.273 28.456 28.738 -0.015 0.000 1.221 139 Q HN 0.841 nan 8.270 nan 0.000 0.396 140 G N 1.681 110.531 108.800 0.084 0.000 2.232 140 G HA2 -0.336 3.624 3.960 0.000 0.000 0.226 140 G HA3 -0.336 3.624 3.960 0.000 0.000 0.226 140 G C 0.309 175.276 174.900 0.111 0.000 0.996 140 G CA 0.073 45.284 45.100 0.185 0.000 0.626 140 G HN 0.610 nan 8.290 nan 0.000 0.509 141 F N 1.439 121.124 119.950 -0.442 0.000 2.134 141 F HA 0.086 4.613 4.527 0.000 0.000 0.299 141 F C 2.157 177.799 175.800 -0.263 0.000 1.097 141 F CA 2.176 59.586 58.000 -0.983 0.000 1.264 141 F CB -0.665 37.716 39.000 -1.032 0.000 1.001 141 F HN 0.450 nan 8.300 nan 0.000 0.479 142 H N -0.532 118.474 119.070 -0.107 0.000 2.290 142 H HA -0.174 4.382 4.556 0.000 0.000 0.298 142 H C 2.558 177.854 175.328 -0.053 0.000 1.087 142 H CA 2.339 58.352 56.048 -0.058 0.000 1.291 142 H CB -0.138 29.648 29.762 0.041 0.000 1.369 142 H HN 0.327 nan 8.280 nan 0.000 0.492 143 S N 0.225 116.049 115.700 0.207 0.000 2.368 143 S HA -0.132 4.338 4.470 0.000 0.000 0.224 143 S C 1.950 176.642 174.600 0.153 0.000 1.029 143 S CA 1.066 59.368 58.200 0.170 0.000 0.988 143 S CB -0.127 63.143 63.200 0.116 0.000 0.838 143 S HN 0.420 nan 8.310 nan 0.000 0.462 144 K N 0.028 120.522 120.400 0.155 0.000 2.097 144 K HA -0.090 4.230 4.320 0.000 0.000 0.206 144 K C 2.056 178.857 176.600 0.336 0.000 1.049 144 K CA 1.448 57.907 56.287 0.287 0.000 0.933 144 K CB -0.434 32.329 32.500 0.439 0.000 0.717 144 K HN 0.561 nan 8.250 nan 0.000 0.442 145 Y N 2.643 122.904 120.300 -0.065 0.000 2.145 145 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 145 Y C 1.827 177.808 175.900 0.135 0.000 1.145 145 Y CA 1.546 59.641 58.100 -0.008 0.000 1.148 145 Y CB -0.103 38.002 38.460 -0.592 0.000 0.981 145 Y HN 0.071 nan 8.280 nan 0.000 0.507 146 E N -0.145 119.985 120.200 -0.117 0.000 2.204 146 E HA -0.189 4.161 4.350 0.000 0.000 0.194 146 E C 1.785 178.354 176.600 -0.052 0.000 0.989 146 E CA 1.199 57.515 56.400 -0.141 0.000 0.824 146 E CB -0.285 29.430 29.700 0.026 0.000 0.756 146 E HN 0.684 nan 8.360 nan 0.000 0.477 147 N N 0.120 118.853 118.700 0.055 0.000 2.216 147 N HA -0.114 4.626 4.740 0.000 0.000 0.183 147 N C 1.650 177.201 175.510 0.067 0.000 1.017 147 N CA 0.439 53.536 53.050 0.078 0.000 0.861 147 N CB -0.107 38.466 38.487 0.143 0.000 0.986 147 N HN 0.061 nan 8.380 nan 0.000 0.428 148 F N 1.920 121.860 119.950 -0.017 0.000 2.171 148 F HA -0.106 4.421 4.527 0.000 0.000 0.300 148 F C 1.915 177.626 175.800 -0.149 0.000 1.090 148 F CA 0.814 58.786 58.000 -0.047 0.000 1.293 148 F CB -0.510 38.509 39.000 0.032 0.000 1.013 148 F HN -0.233 nan 8.300 nan 0.000 0.486 149 V N 0.848 120.478 119.914 -0.474 0.000 2.324 149 V HA -0.344 3.776 4.120 0.000 0.000 0.250 149 V C 2.185 177.971 176.094 -0.513 0.000 1.060 149 V CA 2.335 64.288 62.300 -0.578 0.000 1.042 149 V CB -0.770 30.820 31.823 -0.388 0.000 0.650 149 V HN 0.327 nan 8.190 nan 0.000 0.450 150 D N 0.192 120.380 120.400 -0.353 0.000 2.182 150 D HA -0.143 4.497 4.640 0.000 0.000 0.201 150 D C 2.323 178.427 176.300 -0.326 0.000 0.986 150 D CA 1.978 55.791 54.000 -0.312 0.000 0.847 150 D CB -0.195 40.505 40.800 -0.168 0.000 0.942 150 D HN 0.670 nan 8.370 nan 0.000 0.467 151 T N -1.114 113.237 114.554 -0.339 0.000 3.035 151 T HA -0.050 4.300 4.350 0.000 0.000 0.268 151 T C 1.961 176.461 174.700 -0.332 0.000 1.109 151 T CA 0.573 62.504 62.100 -0.282 0.000 1.119 151 T CB -0.272 68.479 68.868 -0.195 0.000 0.900 151 T HN 0.412 nan 8.240 nan 0.000 0.503 152 I N -2.129 118.167 120.570 -0.457 0.000 4.439 152 I HA 0.388 4.558 4.170 0.000 0.000 0.331 152 I C 1.975 177.926 176.117 -0.276 0.000 1.345 152 I CA -0.593 60.508 61.300 -0.331 0.000 1.193 152 I CB 0.094 37.910 38.000 -0.307 0.000 1.221 152 I HN 0.038 nan 8.210 nan 0.000 0.429 153 K N 1.484 121.598 120.400 -0.477 0.000 2.113 153 K HA -0.249 4.071 4.320 0.000 0.000 0.208 153 K C 1.298 177.443 176.600 -0.757 0.000 1.047 153 K CA 2.425 58.276 56.287 -0.727 0.000 0.928 153 K CB -0.658 31.090 32.500 -1.254 0.000 0.716 153 K HN 0.241 nan 8.250 nan 0.000 0.446 154 D N 0.846 120.909 120.400 -0.561 0.000 2.384 154 D HA -0.067 4.573 4.640 0.000 0.000 0.222 154 D C 0.843 177.088 176.300 -0.092 0.000 0.976 154 D CA 0.548 54.463 54.000 -0.141 0.000 0.915 154 D CB -0.067 40.697 40.800 -0.059 0.000 0.896 154 D HN 0.277 nan 8.370 nan 0.000 0.523 155 N N -0.460 118.049 118.700 -0.319 0.000 2.336 155 N HA -0.048 4.692 4.740 0.000 0.000 0.189 155 N C -0.351 174.662 175.510 -0.828 0.000 1.113 155 N CA 0.275 52.988 53.050 -0.562 0.000 0.858 155 N CB 0.330 38.361 38.487 -0.759 0.000 0.970 155 N HN 0.334 nan 8.380 nan 0.000 0.471 156 Y N 0.687 121.004 120.300 0.028 0.000 2.634 156 Y HA 0.328 4.878 4.550 0.000 0.000 0.292 156 Y C 0.065 176.094 175.900 0.216 0.000 0.996 156 Y CA -0.679 57.467 58.100 0.077 0.000 1.165 156 Y CB 0.176 38.638 38.460 0.002 0.000 1.194 156 Y HN -0.327 nan 8.280 nan 0.000 0.585 157 K N 0.737 121.282 120.400 0.242 0.000 2.218 157 K HA 0.391 4.711 4.320 0.000 0.000 0.276 157 K C -0.257 176.353 176.600 0.017 0.000 1.022 157 K CA -0.600 55.759 56.287 0.120 0.000 0.946 157 K CB 1.759 34.282 32.500 0.038 0.000 1.000 157 K HN -0.047 nan 8.250 nan 0.000 0.468 158 V N 2.924 122.801 119.914 -0.061 0.000 2.455 158 V HA 0.007 4.127 4.120 0.000 0.000 0.273 158 V C 1.161 177.209 176.094 -0.077 0.000 1.045 158 V CA 0.068 62.324 62.300 -0.074 0.000 0.976 158 V CB 0.927 32.671 31.823 -0.133 0.000 0.993 158 V HN 0.978 nan 8.190 nan 0.000 0.475 159 T N -0.445 114.080 114.554 -0.048 0.000 3.214 159 T HA 0.270 4.620 4.350 0.000 0.000 0.264 159 T C -0.022 174.662 174.700 -0.027 0.000 1.012 159 T CA -0.364 61.712 62.100 -0.040 0.000 0.901 159 T CB -0.399 68.453 68.868 -0.027 0.000 1.070 159 T HN 0.771 nan 8.240 nan 0.000 0.561 160 D N -0.567 119.817 120.400 -0.028 0.000 2.553 160 D HA 0.547 5.187 4.640 0.000 0.000 0.249 160 D C 0.833 177.142 176.300 0.014 0.000 1.062 160 D CA -0.928 53.070 54.000 -0.002 0.000 1.085 160 D CB 0.514 41.315 40.800 0.002 0.000 1.350 160 D HN -0.024 nan 8.370 nan 0.000 0.575 161 G N -1.151 107.688 108.800 0.066 0.000 3.609 161 G HA2 0.103 4.063 3.960 0.000 0.000 0.280 161 G HA3 0.103 4.063 3.960 0.000 0.000 0.280 161 G C -0.472 174.574 174.900 0.242 0.000 1.155 161 G CA -0.593 44.599 45.100 0.153 0.000 0.876 161 G HN 0.439 nan 8.290 nan 0.000 0.535 162 N N 1.073 119.814 118.700 0.069 0.000 3.083 162 N HA 0.403 5.143 4.740 0.000 0.000 0.260 162 N C 0.893 176.168 175.510 -0.391 0.000 1.163 162 N CA -0.361 52.676 53.050 -0.021 0.000 1.060 162 N CB 1.268 39.752 38.487 -0.005 0.000 1.345 162 N HN 0.225 nan 8.380 nan 0.000 0.515 163 G N 0.115 108.396 108.800 -0.865 0.000 2.580 163 G HA2 0.089 4.049 3.960 0.000 0.000 0.278 163 G HA3 0.089 4.049 3.960 0.000 0.000 0.278 163 G C -0.603 173.526 174.900 -1.285 0.000 1.212 163 G CA -0.338 43.970 45.100 -1.320 0.000 0.939 163 G HN 0.391 nan 8.290 nan 0.000 0.513 164 Y N 0.384 120.227 120.300 -0.762 0.000 2.636 164 Y HA 0.219 4.769 4.550 0.000 0.000 0.334 164 Y C 0.156 176.028 175.900 -0.046 0.000 1.286 164 Y CA -1.737 56.112 58.100 -0.419 0.000 1.688 164 Y CB -0.729 37.405 38.460 -0.543 0.000 1.662 164 Y HN 0.349 nan 8.280 nan 0.000 0.465 165 W N 2.604 124.141 121.300 0.395 0.000 2.251 165 W HA 0.106 4.766 4.660 0.000 0.000 0.327 165 W C 0.834 177.603 176.519 0.418 0.000 1.361 165 W CA -0.558 57.021 57.345 0.391 0.000 1.234 165 W CB 0.311 29.922 29.460 0.252 0.000 1.212 165 W HN 0.461 nan 8.180 nan 0.000 0.557 166 N N 1.629 120.796 118.700 0.779 0.000 2.716 166 N HA -0.260 4.480 4.740 0.000 0.000 0.250 166 N C 0.682 176.386 175.510 0.323 0.000 1.033 166 N CA 1.213 54.615 53.050 0.586 0.000 0.727 166 N CB -1.427 37.291 38.487 0.386 0.000 0.950 166 N HN 0.735 nan 8.380 nan 0.000 0.541 167 W N 0.623 121.844 121.300 -0.131 0.000 2.338 167 W HA -0.059 4.601 4.660 0.000 0.000 0.304 167 W C 0.965 177.101 176.519 -0.639 0.000 1.212 167 W CA 1.730 58.759 57.345 -0.526 0.000 1.264 167 W CB 0.269 29.247 29.460 -0.804 0.000 1.142 167 W HN 0.024 nan 8.180 nan 0.000 0.512 168 K N -1.654 118.184 120.400 -0.937 0.000 2.208 168 K HA 0.473 4.793 4.320 0.000 0.000 0.241 168 K C 0.560 177.096 176.600 -0.106 0.000 1.087 168 K CA -0.142 55.717 56.287 -0.713 0.000 0.883 168 K CB -0.126 31.750 32.500 -1.040 0.000 1.360 168 K HN -0.079 nan 8.250 nan 0.000 0.496 169 G N -0.134 108.668 108.800 0.003 0.000 2.479 169 G HA2 0.000 3.960 3.960 0.000 0.000 0.275 169 G HA3 0.000 3.960 3.960 0.000 0.000 0.275 169 G C 0.786 175.893 174.900 0.344 0.000 1.421 169 G CA 0.599 45.789 45.100 0.150 0.000 1.059 169 G HN 0.538 nan 8.290 nan 0.000 0.535 170 T N -2.751 111.926 114.554 0.205 0.000 3.113 170 T HA 0.028 4.378 4.350 0.000 0.000 0.256 170 T C 0.848 175.610 174.700 0.103 0.000 1.131 170 T CA 0.344 62.540 62.100 0.161 0.000 1.074 170 T CB -0.259 68.653 68.868 0.073 0.000 0.944 170 T HN 0.424 nan 8.240 nan 0.000 0.516 171 N N 2.772 121.549 118.700 0.128 0.000 2.408 171 N HA 0.180 4.920 4.740 0.000 0.000 0.257 171 N C -1.440 174.121 175.510 0.085 0.000 1.064 171 N CA -2.099 50.990 53.050 0.064 0.000 0.952 171 N CB 1.515 40.038 38.487 0.059 0.000 1.093 171 N HN -0.019 nan 8.380 nan 0.000 0.490 172 P HA -0.188 nan 4.420 nan 0.000 0.218 172 P C 0.344 177.715 177.300 0.119 0.000 1.148 172 P CA 1.339 64.283 63.100 -0.260 0.000 0.822 172 P CB 0.284 31.426 31.700 -0.929 0.000 0.784 173 E N 0.019 120.254 120.200 0.058 0.000 2.160 173 E HA -0.175 4.175 4.350 0.000 0.000 0.195 173 E C 1.978 178.656 176.600 0.129 0.000 0.991 173 E CA 0.842 57.279 56.400 0.060 0.000 0.810 173 E CB -0.160 29.542 29.700 0.004 0.000 0.742 173 E HN 0.372 nan 8.360 nan 0.000 0.466 174 E N -0.168 120.131 120.200 0.166 0.000 2.150 174 E HA -0.171 4.179 4.350 0.000 0.000 0.193 174 E C 1.719 178.421 176.600 0.170 0.000 0.985 174 E CA 0.802 57.278 56.400 0.127 0.000 0.814 174 E CB -0.191 29.546 29.700 0.062 0.000 0.752 174 E HN 0.418 nan 8.360 nan 0.000 0.466 175 W N 0.979 122.355 121.300 0.127 0.000 2.409 175 W HA 0.054 4.714 4.660 0.000 0.000 0.299 175 W C 2.272 178.936 176.519 0.241 0.000 1.203 175 W CA 0.306 57.813 57.345 0.270 0.000 1.298 175 W CB -0.586 29.131 29.460 0.428 0.000 1.127 175 W HN -0.024 nan 8.180 nan 0.000 0.528 176 I N -0.814 119.971 120.570 0.359 0.000 2.252 176 I HA -0.324 3.846 4.170 0.000 0.000 0.245 176 I C 2.421 178.639 176.117 0.168 0.000 1.102 176 I CA 1.886 63.295 61.300 0.182 0.000 1.385 176 I CB -0.750 37.281 38.000 0.051 0.000 1.064 176 I HN 0.023 nan 8.210 nan 0.000 0.414 177 H N 1.026 120.135 119.070 0.064 0.000 2.321 177 H HA -0.113 4.443 4.556 0.000 0.000 0.300 177 H C 2.224 177.652 175.328 0.166 0.000 1.087 177 H CA 1.923 58.057 56.048 0.144 0.000 1.319 177 H CB -0.515 29.309 29.762 0.103 0.000 1.379 177 H HN 0.229 nan 8.280 nan 0.000 0.501 178 G N -0.118 108.727 108.800 0.075 0.000 2.442 178 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 178 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 178 G C 1.885 176.922 174.900 0.228 0.000 1.141 178 G CA 0.960 46.008 45.100 -0.086 0.000 0.763 178 G HN 0.630 nan 8.290 nan 0.000 0.554 179 A N 1.075 124.149 122.820 0.423 0.000 1.898 179 A HA 0.338 4.658 4.320 0.000 0.000 0.216 179 A C 2.808 180.530 177.584 0.230 0.000 1.181 179 A CA 2.086 54.362 52.037 0.399 0.000 0.620 179 A CB -0.723 18.468 19.000 0.318 0.000 0.819 179 A HN 0.762 nan 8.150 nan 0.000 0.442 180 A N -0.490 122.440 122.820 0.183 0.000 1.933 180 A HA 0.013 4.333 4.320 0.000 0.000 0.218 180 A C 2.216 179.834 177.584 0.057 0.000 1.175 180 A CA 1.712 53.846 52.037 0.162 0.000 0.628 180 A CB -0.898 18.291 19.000 0.316 0.000 0.814 180 A HN 0.357 nan 8.150 nan 0.000 0.444 181 V N -0.282 119.607 119.914 -0.040 0.000 2.255 181 V HA -0.258 3.862 4.120 0.000 0.000 0.247 181 V C 2.594 178.704 176.094 0.026 0.000 1.051 181 V CA 2.173 64.433 62.300 -0.067 0.000 1.018 181 V CB -0.819 30.924 31.823 -0.133 0.000 0.641 181 V HN 0.391 nan 8.190 nan 0.000 0.445 182 V N 0.238 120.207 119.914 0.092 0.000 2.343 182 V HA -0.237 3.883 4.120 0.000 0.000 0.247 182 V C 2.697 178.854 176.094 0.104 0.000 1.051 182 V CA 1.926 64.296 62.300 0.116 0.000 1.036 182 V CB -1.236 30.697 31.823 0.183 0.000 0.654 182 V HN 0.557 nan 8.190 nan 0.000 0.451 183 A N -0.135 122.754 122.820 0.116 0.000 1.908 183 A HA -0.287 4.034 4.320 0.000 0.000 0.218 183 A C 2.358 180.000 177.584 0.095 0.000 1.181 183 A CA 2.302 54.406 52.037 0.112 0.000 0.627 183 A CB -0.501 18.572 19.000 0.122 0.000 0.818 183 A HN 0.527 nan 8.150 nan 0.000 0.445 184 K N -0.444 119.995 120.400 0.065 0.000 2.097 184 K HA -0.168 4.152 4.320 0.000 0.000 0.205 184 K C 2.170 178.809 176.600 0.065 0.000 1.050 184 K CA 1.445 57.754 56.287 0.035 0.000 0.938 184 K CB -0.187 32.295 32.500 -0.030 0.000 0.718 184 K HN 0.653 nan 8.250 nan 0.000 0.442 185 Q N 0.173 120.007 119.800 0.056 0.000 2.170 185 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 185 Q C 0.861 176.905 176.000 0.073 0.000 0.976 185 Q CA 1.267 57.104 55.803 0.056 0.000 0.858 185 Q CB 0.086 28.852 28.738 0.047 0.000 0.907 185 Q HN 0.344 nan 8.270 nan 0.000 0.433 186 D N -0.699 119.751 120.400 0.084 0.000 2.340 186 D HA -0.064 4.576 4.640 0.000 0.000 0.220 186 D C 1.147 177.488 176.300 0.069 0.000 1.039 186 D CA 0.102 54.144 54.000 0.069 0.000 0.866 186 D CB -0.058 40.782 40.800 0.067 0.000 0.913 186 D HN 0.240 nan 8.370 nan 0.000 0.523 187 Y N 2.585 122.856 120.300 -0.048 0.000 2.102 187 Y HA -0.326 4.224 4.550 0.000 0.000 0.280 187 Y C 2.280 178.110 175.900 -0.116 0.000 1.178 187 Y CA 2.153 60.196 58.100 -0.096 0.000 1.146 187 Y CB -0.413 38.000 38.460 -0.078 0.000 0.968 187 Y HN -0.003 nan 8.280 nan 0.000 0.504 188 S N -0.948 114.726 115.700 -0.043 0.000 2.537 188 S HA -0.052 4.418 4.470 0.000 0.000 0.240 188 S C 1.991 176.489 174.600 -0.170 0.000 0.981 188 S CA 0.690 58.797 58.200 -0.155 0.000 0.948 188 S CB -0.946 62.237 63.200 -0.027 0.000 0.759 188 S HN 0.553 nan 8.310 nan 0.000 0.531 189 G N 0.507 109.227 108.800 -0.134 0.000 2.880 189 G HA2 0.252 4.212 3.960 0.000 0.000 0.209 189 G HA3 0.252 4.212 3.960 0.000 0.000 0.209 189 G C 1.086 175.910 174.900 -0.127 0.000 1.157 189 G CA 0.268 45.315 45.100 -0.088 0.000 0.779 189 G HN 0.514 nan 8.290 nan 0.000 0.539 190 I N -0.125 120.281 120.570 -0.273 0.000 3.673 190 I HA 0.194 4.364 4.170 0.000 0.000 0.281 190 I C 0.195 176.072 176.117 -0.399 0.000 1.182 190 I CA 0.594 61.684 61.300 -0.350 0.000 1.391 190 I CB 0.240 37.893 38.000 -0.578 0.000 1.383 190 I HN -0.203 nan 8.210 nan 0.000 0.456 191 V N 5.511 125.015 119.914 -0.683 0.000 2.334 191 V HA 0.423 4.543 4.120 0.000 0.000 0.281 191 V C -0.359 175.415 176.094 -0.534 0.000 1.016 191 V CA -0.434 61.434 62.300 -0.721 0.000 0.832 191 V CB 0.917 32.000 31.823 -1.233 0.000 0.999 191 V HN 0.518 nan 8.190 nan 0.000 0.439 192 N N 1.892 120.358 118.700 -0.390 0.000 3.020 192 N HA 0.247 4.987 4.740 0.000 0.000 0.248 192 N C -0.306 175.023 175.510 -0.301 0.000 1.480 192 N CA -0.769 52.111 53.050 -0.283 0.000 0.874 192 N CB 1.689 40.033 38.487 -0.239 0.000 1.433 192 N HN 0.192 nan 8.380 nan 0.000 0.530 193 D N 0.353 120.608 120.400 -0.241 0.000 2.182 193 D HA -0.125 4.515 4.640 0.000 0.000 0.201 193 D C 1.159 177.204 176.300 -0.426 0.000 0.986 193 D CA 1.383 55.232 54.000 -0.252 0.000 0.847 193 D CB -0.227 40.468 40.800 -0.173 0.000 0.942 193 D HN 0.495 nan 8.370 nan 0.000 0.467 194 N N -0.260 118.101 118.700 -0.566 0.000 2.080 194 N HA -0.127 4.613 4.740 0.000 0.000 0.189 194 N C 1.936 176.647 175.510 -1.330 0.000 1.036 194 N CA 1.789 54.169 53.050 -1.117 0.000 0.846 194 N CB 0.015 37.833 38.487 -1.116 0.000 1.015 194 N HN 0.213 nan 8.380 nan 0.000 0.423 195 T N -0.437 113.667 114.554 -0.750 0.000 2.833 195 T HA -0.064 4.287 4.350 0.000 0.000 0.269 195 T C 1.589 175.949 174.700 -0.568 0.000 1.054 195 T CA 0.942 62.785 62.100 -0.429 0.000 1.135 195 T CB -0.138 68.560 68.868 -0.282 0.000 0.869 195 T HN 0.135 nan 8.240 nan 0.000 0.466 196 K N 1.018 121.065 120.400 -0.589 0.000 2.001 196 K HA -0.079 4.241 4.320 0.000 0.000 0.208 196 K C 2.251 178.650 176.600 -0.334 0.000 1.048 196 K CA 1.623 57.609 56.287 -0.503 0.000 0.932 196 K CB -0.223 32.083 32.500 -0.324 0.000 0.715 196 K HN 0.333 nan 8.250 nan 0.000 0.437 197 D N 0.007 120.201 120.400 -0.345 0.000 2.117 197 D HA -0.168 4.472 4.640 0.000 0.000 0.197 197 D C 1.834 178.079 176.300 -0.093 0.000 0.987 197 D CA 0.959 54.818 54.000 -0.236 0.000 0.829 197 D CB -0.145 40.493 40.800 -0.269 0.000 0.961 197 D HN 0.299 nan 8.370 nan 0.000 0.460 198 W N 0.559 121.807 121.300 -0.087 0.000 2.388 198 W HA -0.038 4.622 4.660 0.000 0.000 0.294 198 W C 2.222 178.779 176.519 0.064 0.000 1.212 198 W CA -0.297 57.072 57.345 0.042 0.000 1.271 198 W CB -1.565 28.070 29.460 0.291 0.000 1.126 198 W HN -0.045 nan 8.180 nan 0.000 0.535 199 F N 1.120 121.035 119.950 -0.059 0.000 2.102 199 F HA -0.220 4.307 4.527 0.000 0.000 0.298 199 F C 2.145 177.849 175.800 -0.160 0.000 1.105 199 F CA 1.790 59.591 58.000 -0.332 0.000 1.239 199 F CB -0.765 37.743 39.000 -0.820 0.000 0.991 199 F HN -0.319 nan 8.300 nan 0.000 0.474 200 V N 0.733 120.510 119.914 -0.228 0.000 2.343 200 V HA -0.307 3.813 4.120 0.000 0.000 0.247 200 V C 2.313 178.273 176.094 -0.223 0.000 1.051 200 V CA 2.254 64.393 62.300 -0.269 0.000 1.036 200 V CB -0.748 30.969 31.823 -0.176 0.000 0.654 200 V HN 0.282 nan 8.190 nan 0.000 0.451 201 K N 0.383 120.676 120.400 -0.178 0.000 2.283 201 K HA -0.005 4.315 4.320 0.000 0.000 0.202 201 K C 2.170 178.751 176.600 -0.031 0.000 1.048 201 K CA 1.130 57.303 56.287 -0.191 0.000 0.948 201 K CB -0.319 31.846 32.500 -0.558 0.000 0.742 201 K HN 0.475 nan 8.250 nan 0.000 0.458 202 A N 1.553 124.391 122.820 0.029 0.000 2.125 202 A HA -0.070 4.250 4.320 0.000 0.000 0.219 202 A C 2.305 179.886 177.584 -0.005 0.000 1.156 202 A CA 1.470 53.576 52.037 0.115 0.000 0.671 202 A CB -0.479 18.662 19.000 0.235 0.000 0.794 202 A HN 0.311 nan 8.150 nan 0.000 0.459 203 A N -0.231 122.520 122.820 -0.115 0.000 1.940 203 A HA -0.018 4.302 4.320 0.000 0.000 0.219 203 A C 1.874 179.437 177.584 -0.035 0.000 1.176 203 A CA 2.198 54.171 52.037 -0.107 0.000 0.631 203 A CB -0.666 18.251 19.000 -0.139 0.000 0.814 203 A HN 1.283 nan 8.150 nan 0.000 0.446 204 V N -4.444 115.464 119.914 -0.010 0.000 3.330 204 V HA 0.507 4.627 4.120 0.000 0.000 0.309 204 V C 0.247 176.368 176.094 0.046 0.000 1.481 204 V CA 0.394 62.702 62.300 0.013 0.000 1.068 204 V CB -0.162 31.664 31.823 0.004 0.000 0.935 204 V HN 0.402 nan 8.190 nan 0.000 0.453 205 S N 0.266 116.015 115.700 0.083 0.000 2.733 205 S HA 0.436 4.906 4.470 0.000 0.000 0.294 205 S C 0.392 175.052 174.600 0.099 0.000 1.149 205 S CA -0.132 58.142 58.200 0.123 0.000 1.034 205 S CB 2.140 65.509 63.200 0.282 0.000 1.015 205 S HN 0.333 nan 8.310 nan 0.000 0.486 206 Q N 3.289 123.110 119.800 0.035 0.000 2.167 206 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 206 Q C 1.684 177.654 176.000 -0.051 0.000 0.970 206 Q CA 2.339 58.142 55.803 0.001 0.000 0.855 206 Q CB -0.170 28.557 28.738 -0.018 0.000 0.911 206 Q HN 0.899 nan 8.270 nan 0.000 0.438 207 E N -1.271 118.869 120.200 -0.100 0.000 2.085 207 E HA -0.226 4.124 4.350 0.000 0.000 0.194 207 E C 1.198 177.594 176.600 -0.339 0.000 0.994 207 E CA 1.229 57.477 56.400 -0.253 0.000 0.801 207 E CB -0.186 29.296 29.700 -0.364 0.000 0.743 207 E HN 0.542 nan 8.360 nan 0.000 0.453 208 Y N -0.049 120.211 120.300 -0.065 0.000 2.457 208 Y HA 0.058 4.608 4.550 0.000 0.000 0.292 208 Y C 2.220 178.175 175.900 0.091 0.000 1.125 208 Y CA 0.800 58.888 58.100 -0.020 0.000 1.254 208 Y CB -0.272 38.224 38.460 0.061 0.000 1.012 208 Y HN 0.178 nan 8.280 nan 0.000 0.555 209 A N 0.059 122.972 122.820 0.155 0.000 1.898 209 A HA -0.161 4.159 4.320 0.000 0.000 0.216 209 A C 1.864 179.240 177.584 -0.347 0.000 1.181 209 A CA 1.986 54.070 52.037 0.079 0.000 0.620 209 A CB -0.523 18.516 19.000 0.064 0.000 0.819 209 A HN 0.330 nan 8.150 nan 0.000 0.442 210 D N -0.671 119.569 120.400 -0.267 0.000 2.224 210 D HA -0.087 4.553 4.640 0.000 0.000 0.205 210 D C 1.830 177.918 176.300 -0.354 0.000 0.965 210 D CA 1.151 54.948 54.000 -0.339 0.000 0.852 210 D CB -0.140 40.524 40.800 -0.226 0.000 0.947 210 D HN 0.555 nan 8.370 nan 0.000 0.494 211 K N 1.039 121.264 120.400 -0.291 0.000 2.025 211 K HA -0.106 4.214 4.320 0.000 0.000 0.207 211 K C 2.355 178.917 176.600 -0.062 0.000 1.049 211 K CA 1.127 57.231 56.287 -0.305 0.000 0.933 211 K CB -0.146 32.030 32.500 -0.540 0.000 0.714 211 K HN 0.286 nan 8.250 nan 0.000 0.438 212 W N 0.805 122.184 121.300 0.131 0.000 2.436 212 W HA -0.103 4.557 4.660 0.000 0.000 0.284 212 W C 1.265 177.847 176.519 0.106 0.000 1.225 212 W CA 0.205 57.739 57.345 0.314 0.000 1.271 212 W CB -0.555 29.137 29.460 0.386 0.000 1.114 212 W HN -0.011 nan 8.180 nan 0.000 0.559 213 R N 1.132 121.141 120.500 -0.818 0.000 2.081 213 R HA -0.092 4.248 4.340 0.000 0.000 0.235 213 R C 2.796 178.859 176.300 -0.395 0.000 1.131 213 R CA 1.992 57.365 56.100 -1.213 0.000 0.960 213 R CB -0.808 28.453 30.300 -1.733 0.000 0.856 213 R HN 0.222 nan 8.270 nan 0.000 0.436 214 A N 1.168 123.863 122.820 -0.209 0.000 1.877 214 A HA -0.227 4.093 4.320 0.000 0.000 0.216 214 A C 2.045 179.683 177.584 0.089 0.000 1.186 214 A CA 1.673 53.697 52.037 -0.022 0.000 0.620 214 A CB -0.408 18.554 19.000 -0.064 0.000 0.822 214 A HN 0.267 nan 8.150 nan 0.000 0.443 215 E N 0.229 120.518 120.200 0.149 0.000 2.085 215 E HA -0.161 4.189 4.350 0.000 0.000 0.194 215 E C 1.733 178.472 176.600 0.231 0.000 0.994 215 E CA 1.992 58.545 56.400 0.255 0.000 0.801 215 E CB -0.417 29.579 29.700 0.493 0.000 0.743 215 E HN 0.607 nan 8.360 nan 0.000 0.453 216 V N -2.401 117.680 119.914 0.279 0.000 3.623 216 V HA 0.086 4.206 4.120 0.000 0.000 0.271 216 V C 1.766 178.036 176.094 0.293 0.000 1.248 216 V CA 1.183 63.656 62.300 0.287 0.000 1.156 216 V CB -0.314 31.762 31.823 0.422 0.000 0.870 216 V HN 0.096 nan 8.190 nan 0.000 0.453 217 T N 1.727 116.444 114.554 0.271 0.000 2.708 217 T HA -0.026 4.324 4.350 0.000 0.000 0.266 217 T C 0.003 174.729 174.700 0.044 0.000 1.037 217 T CA 2.370 64.597 62.100 0.213 0.000 1.146 217 T CB -1.079 67.937 68.868 0.247 0.000 0.865 217 T HN 0.507 nan 8.240 nan 0.000 0.435 218 P HA -0.050 nan 4.420 nan 0.000 0.215 218 P C 1.624 178.906 177.300 -0.031 0.000 1.157 218 P CA 0.916 64.025 63.100 0.015 0.000 0.868 218 P CB -0.085 31.647 31.700 0.054 0.000 0.788 219 M N -1.081 118.528 119.600 0.015 0.000 2.229 219 M HA -0.087 4.393 4.480 0.000 0.000 0.264 219 M C 1.683 177.992 176.300 0.013 0.000 1.063 219 M CA 1.899 57.209 55.300 0.016 0.000 1.114 219 M CB -1.549 31.067 32.600 0.026 0.000 1.387 219 M HN -0.195 nan 8.290 nan 0.000 0.420 220 T N -0.177 114.392 114.554 0.025 0.000 2.746 220 T HA -0.058 4.292 4.350 0.000 0.000 0.267 220 T C 1.716 176.269 174.700 -0.244 0.000 1.039 220 T CA 1.503 63.623 62.100 0.033 0.000 1.142 220 T CB -0.963 67.952 68.868 0.079 0.000 0.866 220 T HN 0.644 nan 8.240 nan 0.000 0.444 221 G N 1.409 109.884 108.800 -0.542 0.000 2.418 221 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 221 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 221 G C 1.484 176.225 174.900 -0.265 0.000 1.158 221 G CA 1.059 45.647 45.100 -0.853 0.000 0.771 221 G HN 0.467 nan 8.290 nan 0.000 0.545 222 K N 0.090 120.415 120.400 -0.125 0.000 2.026 222 K HA -0.096 4.224 4.320 0.000 0.000 0.208 222 K C 2.696 179.300 176.600 0.006 0.000 1.048 222 K CA 0.820 57.093 56.287 -0.023 0.000 0.929 222 K CB -0.126 32.381 32.500 0.011 0.000 0.713 222 K HN 0.043 nan 8.250 nan 0.000 0.439 223 R N 0.725 121.247 120.500 0.037 0.000 2.081 223 R HA -0.098 4.242 4.340 0.000 0.000 0.235 223 R C 2.409 178.740 176.300 0.053 0.000 1.131 223 R CA 1.127 57.299 56.100 0.120 0.000 0.960 223 R CB -0.686 29.781 30.300 0.278 0.000 0.856 223 R HN 0.330 nan 8.270 nan 0.000 0.436 224 L N 0.023 121.210 121.223 -0.061 0.000 2.056 224 L HA -0.119 4.221 4.340 0.000 0.000 0.207 224 L C 2.613 179.472 176.870 -0.019 0.000 1.078 224 L CA 1.205 55.968 54.840 -0.128 0.000 0.749 224 L CB -0.350 41.617 42.059 -0.153 0.000 0.901 224 L HN 0.150 nan 8.230 nan 0.000 0.433 225 M N -0.690 118.909 119.600 -0.003 0.000 2.132 225 M HA -0.178 4.302 4.480 0.000 0.000 0.263 225 M C 1.757 177.992 176.300 -0.107 0.000 1.065 225 M CA 1.431 56.715 55.300 -0.027 0.000 1.122 225 M CB -0.433 32.170 32.600 0.005 0.000 1.365 225 M HN 0.168 nan 8.290 nan 0.000 0.411 226 D N 0.792 121.153 120.400 -0.066 0.000 2.117 226 D HA -0.087 4.553 4.640 0.000 0.000 0.197 226 D C 2.016 178.235 176.300 -0.135 0.000 0.987 226 D CA 1.570 55.521 54.000 -0.083 0.000 0.829 226 D CB -0.238 40.580 40.800 0.030 0.000 0.961 226 D HN 0.317 nan 8.370 nan 0.000 0.460 227 A N 0.842 123.618 122.820 -0.073 0.000 1.908 227 A HA -0.267 4.053 4.320 0.000 0.000 0.218 227 A C 2.136 179.635 177.584 -0.141 0.000 1.181 227 A CA 1.650 53.644 52.037 -0.071 0.000 0.627 227 A CB -0.633 18.327 19.000 -0.065 0.000 0.818 227 A HN 0.251 nan 8.150 nan 0.000 0.445 228 Q N -0.758 118.933 119.800 -0.183 0.000 2.046 228 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 228 Q C 2.392 178.214 176.000 -0.297 0.000 0.975 228 Q CA 1.576 57.241 55.803 -0.229 0.000 0.836 228 Q CB -0.201 28.389 28.738 -0.247 0.000 0.896 228 Q HN 0.629 nan 8.270 nan 0.000 0.428 229 R N -0.031 120.196 120.500 -0.454 0.000 2.081 229 R HA -0.100 4.240 4.340 0.000 0.000 0.235 229 R C 2.328 178.238 176.300 -0.650 0.000 1.131 229 R CA 1.326 56.967 56.100 -0.765 0.000 0.960 229 R CB -0.385 29.076 30.300 -1.398 0.000 0.856 229 R HN 0.109 nan 8.270 nan 0.000 0.436 230 V N 0.568 120.224 119.914 -0.430 0.000 2.358 230 V HA -0.215 3.905 4.120 0.000 0.000 0.246 230 V C 2.159 178.320 176.094 0.112 0.000 1.047 230 V CA 2.134 64.374 62.300 -0.101 0.000 1.035 230 V CB -0.550 31.196 31.823 -0.129 0.000 0.658 230 V HN 0.383 nan 8.190 nan 0.000 0.452 231 T N 0.487 115.043 114.554 0.003 0.000 2.746 231 T HA -0.163 4.187 4.350 0.000 0.000 0.267 231 T C 2.074 176.857 174.700 0.138 0.000 1.039 231 T CA 1.599 63.741 62.100 0.070 0.000 1.142 231 T CB -0.427 68.440 68.868 -0.001 0.000 0.866 231 T HN 0.566 nan 8.240 nan 0.000 0.444 232 A N 1.451 124.288 122.820 0.027 0.000 1.877 232 A HA 0.082 4.402 4.320 0.000 0.000 0.216 232 A C 2.652 180.387 177.584 0.252 0.000 1.186 232 A CA 1.899 53.987 52.037 0.085 0.000 0.620 232 A CB -1.385 17.543 19.000 -0.122 0.000 0.822 232 A HN 0.514 nan 8.150 nan 0.000 0.443 233 G N -2.155 106.751 108.800 0.177 0.000 2.422 233 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 233 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 233 G C 1.537 176.596 174.900 0.265 0.000 1.146 233 G CA 1.222 46.619 45.100 0.495 0.000 0.769 233 G HN 0.554 nan 8.290 nan 0.000 0.547 234 Y N 1.154 121.413 120.300 -0.070 0.000 2.200 234 Y HA -0.026 4.524 4.550 0.000 0.000 0.290 234 Y C 2.598 178.511 175.900 0.022 0.000 1.137 234 Y CA 1.235 59.111 58.100 -0.374 0.000 1.163 234 Y CB -0.108 38.310 38.460 -0.070 0.000 0.988 234 Y HN 0.174 nan 8.280 nan 0.000 0.518 235 I N -0.223 120.526 120.570 0.300 0.000 2.226 235 I HA -0.311 3.859 4.170 0.000 0.000 0.245 235 I C 2.405 178.779 176.117 0.428 0.000 1.100 235 I CA 1.652 63.141 61.300 0.314 0.000 1.374 235 I CB -0.449 37.757 38.000 0.342 0.000 1.057 235 I HN 0.228 nan 8.210 nan 0.000 0.413 236 Q N 1.237 121.292 119.800 0.425 0.000 2.096 236 Q HA -0.241 4.100 4.340 0.000 0.000 0.204 236 Q C 2.086 178.269 176.000 0.306 0.000 0.982 236 Q CA 1.796 57.842 55.803 0.406 0.000 0.850 236 Q CB -0.427 28.599 28.738 0.479 0.000 0.901 236 Q HN 0.451 nan 8.270 nan 0.000 0.422 237 L N -0.663 120.676 121.223 0.192 0.000 2.046 237 L HA -0.089 4.251 4.340 0.000 0.000 0.208 237 L C 1.932 178.882 176.870 0.133 0.000 1.077 237 L CA 2.030 56.928 54.840 0.097 0.000 0.747 237 L CB -0.876 41.067 42.059 -0.194 0.000 0.896 237 L HN 0.514 nan 8.230 nan 0.000 0.432 238 W N -0.364 120.906 121.300 -0.050 0.000 2.355 238 W HA -0.254 4.406 4.660 0.000 0.000 0.309 238 W C 2.216 178.580 176.519 -0.258 0.000 1.206 238 W CA 2.037 59.214 57.345 -0.279 0.000 1.284 238 W CB -0.496 28.588 29.460 -0.628 0.000 1.145 238 W HN 0.185 nan 8.180 nan 0.000 0.502 239 F N 0.854 120.820 119.950 0.027 0.000 2.146 239 F HA -0.193 4.334 4.527 0.000 0.000 0.298 239 F C 2.266 177.977 175.800 -0.148 0.000 1.096 239 F CA 1.996 59.920 58.000 -0.127 0.000 1.275 239 F CB -0.997 38.039 39.000 0.061 0.000 1.008 239 F HN -0.221 nan 8.300 nan 0.000 0.480 240 D N -0.646 119.818 120.400 0.106 0.000 2.182 240 D HA -0.129 4.511 4.640 0.000 0.000 0.201 240 D C 2.241 178.479 176.300 -0.103 0.000 0.986 240 D CA 1.668 55.684 54.000 0.027 0.000 0.847 240 D CB -0.501 40.335 40.800 0.060 0.000 0.942 240 D HN 0.209 nan 8.370 nan 0.000 0.467 241 T N -0.735 113.668 114.554 -0.252 0.000 2.809 241 T HA -0.082 4.268 4.350 0.000 0.000 0.260 241 T C 1.398 175.677 174.700 -0.702 0.000 1.039 241 T CA 0.832 62.620 62.100 -0.521 0.000 1.141 241 T CB -0.166 68.246 68.868 -0.760 0.000 0.869 241 T HN 0.188 nan 8.240 nan 0.000 0.437 242 Y N 0.661 120.676 120.300 -0.475 0.000 2.458 242 Y HA 0.422 4.973 4.550 0.000 0.000 0.254 242 Y C 1.857 177.648 175.900 -0.181 0.000 1.120 242 Y CA -1.125 56.700 58.100 -0.458 0.000 1.282 242 Y CB -0.088 37.827 38.460 -0.909 0.000 1.109 242 Y HN 0.145 nan 8.280 nan 0.000 0.526 243 G N 1.867 110.652 108.800 -0.025 0.000 2.687 243 G HA2 0.031 3.991 3.960 0.000 0.000 0.288 243 G HA3 0.031 3.991 3.960 0.000 0.000 0.288 243 G C -0.226 174.793 174.900 0.199 0.000 0.713 243 G CA -0.057 45.209 45.100 0.276 0.000 2.023 243 G HN 0.234 nan 8.290 nan 0.000 0.529 244 D N 0.000 120.512 120.400 0.186 0.000 6.856 244 D HA 0.000 4.640 4.640 0.000 0.000 0.175 244 D CA 0.000 54.045 54.000 0.075 0.000 0.868 244 D CB 0.000 40.838 40.800 0.063 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683