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 3f1t_1_D DATA FIRST_RESID 4 DATA SEQUENCE NPLLERARRF LSALRHCQVL GLTVEAADEK GLTLRLPYSQ AIIGNPESGV DATA SEQUENCE VHGGAITTLX DTTCGISTVC VLPDFEICPT LDLRIDYXHP AEPHKDVYGF DATA SEQUENCE AECYRVTPNV IFTRGFAYQD DPGQPIAHVV GAFXR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.523 175.510 0.021 0.000 1.280 4 N CA 0.000 53.063 53.050 0.021 0.000 0.885 4 N CB 0.000 38.498 38.487 0.018 0.000 1.341 5 P HA 0.195 nan 4.420 nan 0.000 0.218 5 P C 1.273 178.593 177.300 0.032 0.000 1.152 5 P CA 0.567 63.681 63.100 0.024 0.000 0.826 5 P CB 0.042 31.756 31.700 0.024 0.000 0.790 6 L N -1.130 120.113 121.223 0.034 0.000 2.046 6 L HA -0.147 4.193 4.340 0.000 0.000 0.208 6 L C 2.346 179.238 176.870 0.037 0.000 1.077 6 L CA 1.482 56.345 54.840 0.039 0.000 0.747 6 L CB -1.596 40.482 42.059 0.031 0.000 0.896 6 L HN -0.067 nan 8.230 nan 0.000 0.432 7 L N 0.114 121.355 121.223 0.030 0.000 2.012 7 L HA -0.230 4.110 4.340 0.000 0.000 0.210 7 L C 2.591 179.478 176.870 0.029 0.000 1.073 7 L CA 2.013 56.870 54.840 0.027 0.000 0.748 7 L CB -0.839 41.235 42.059 0.025 0.000 0.891 7 L HN 0.575 nan 8.230 nan 0.000 0.431 8 E N -1.460 118.755 120.200 0.026 0.000 2.274 8 E HA -0.228 4.122 4.350 0.000 0.000 0.194 8 E C 2.238 178.855 176.600 0.028 0.000 0.996 8 E CA 0.646 57.058 56.400 0.020 0.000 0.840 8 E CB -0.416 29.290 29.700 0.010 0.000 0.772 8 E HN 0.479 nan 8.360 nan 0.000 0.491 9 R N 0.785 121.314 120.500 0.050 0.000 2.075 9 R HA 0.021 4.361 4.340 0.000 0.000 0.226 9 R C 2.369 178.759 176.300 0.149 0.000 1.114 9 R CA 1.069 57.224 56.100 0.092 0.000 0.972 9 R CB -0.225 30.148 30.300 0.122 0.000 0.869 9 R HN 0.248 nan 8.270 nan 0.000 0.437 10 A N 1.073 123.955 122.820 0.103 0.000 1.908 10 A HA -0.194 4.126 4.320 0.000 0.000 0.218 10 A C 2.134 179.767 177.584 0.082 0.000 1.181 10 A CA 1.424 53.508 52.037 0.077 0.000 0.627 10 A CB -0.435 18.567 19.000 0.004 0.000 0.818 10 A HN 0.285 nan 8.150 nan 0.000 0.445 11 R N -1.098 119.437 120.500 0.057 0.000 2.148 11 R HA -0.016 4.324 4.340 0.000 0.000 0.227 11 R C 2.406 178.743 176.300 0.060 0.000 1.103 11 R CA 1.237 57.363 56.100 0.044 0.000 0.983 11 R CB -0.136 30.178 30.300 0.024 0.000 0.874 11 R HN 0.498 nan 8.270 nan 0.000 0.451 12 R N -1.149 119.394 120.500 0.072 0.000 2.090 12 R HA -0.008 4.332 4.340 0.000 0.000 0.219 12 R C 1.887 178.251 176.300 0.108 0.000 1.100 12 R CA 0.661 56.775 56.100 0.023 0.000 0.991 12 R CB -0.285 29.964 30.300 -0.085 0.000 0.893 12 R HN 0.110 nan 8.270 nan 0.000 0.443 13 F N 1.786 121.779 119.950 0.072 0.000 2.115 13 F HA -0.254 4.273 4.527 0.000 0.000 0.300 13 F C 1.976 177.819 175.800 0.072 0.000 1.092 13 F CA 1.469 59.574 58.000 0.174 0.000 1.245 13 F CB -0.269 38.830 39.000 0.165 0.000 0.995 13 F HN -0.036 nan 8.300 nan 0.000 0.481 14 L N -1.194 120.207 121.223 0.297 0.000 2.270 14 L HA 0.011 4.351 4.340 0.000 0.000 0.210 14 L C 2.305 179.241 176.870 0.109 0.000 1.104 14 L CA 1.309 56.239 54.840 0.150 0.000 0.804 14 L CB -0.701 41.382 42.059 0.040 0.000 0.937 14 L HN -0.054 nan 8.230 nan 0.000 0.450 15 S N -0.278 115.475 115.700 0.088 0.000 2.419 15 S HA -0.045 4.425 4.470 0.000 0.000 0.233 15 S C 1.904 176.536 174.600 0.053 0.000 1.016 15 S CA 0.988 59.217 58.200 0.049 0.000 0.974 15 S CB -0.282 62.931 63.200 0.020 0.000 0.786 15 S HN 0.615 nan 8.310 nan 0.000 0.492 16 A N 0.284 123.151 122.820 0.078 0.000 2.208 16 A HA 0.280 4.600 4.320 0.000 0.000 0.209 16 A C 0.316 177.953 177.584 0.087 0.000 1.161 16 A CA 0.251 52.327 52.037 0.065 0.000 0.782 16 A CB -0.030 19.003 19.000 0.054 0.000 0.816 16 A HN 0.280 nan 8.150 nan 0.000 0.477 17 L N 1.118 122.410 121.223 0.115 0.000 2.292 17 L HA 0.270 4.610 4.340 0.000 0.000 0.284 17 L C 1.828 178.752 176.870 0.090 0.000 1.065 17 L CA -0.183 54.725 54.840 0.112 0.000 0.806 17 L CB 0.997 43.131 42.059 0.125 0.000 1.175 17 L HN 0.495 nan 8.230 nan 0.000 0.431 18 R N 2.742 123.297 120.500 0.093 0.000 2.051 18 R HA -0.135 4.205 4.340 0.000 0.000 0.225 18 R C 1.631 178.004 176.300 0.123 0.000 1.155 18 R CA 1.049 57.198 56.100 0.082 0.000 0.945 18 R CB -0.840 29.496 30.300 0.060 0.000 0.840 18 R HN 0.649 nan 8.270 nan 0.000 0.432 19 H N 1.275 120.359 119.070 0.024 0.000 2.357 19 H HA -0.106 4.450 4.556 0.000 0.000 0.296 19 H C 2.008 177.345 175.328 0.014 0.000 1.108 19 H CA 1.817 57.877 56.048 0.020 0.000 1.273 19 H CB -0.573 29.205 29.762 0.026 0.000 1.367 19 H HN 0.353 nan 8.280 nan 0.000 0.498 20 C N 0.720 120.102 119.300 0.137 0.000 2.425 20 C HA -0.091 4.369 4.460 0.000 0.000 0.277 20 C C 2.777 177.796 174.990 0.049 0.000 1.280 20 C CA 0.802 59.843 59.018 0.039 0.000 1.744 20 C CB -0.524 27.222 27.740 0.010 0.000 1.989 20 C HN 0.599 nan 8.230 nan 0.000 0.491 21 Q N 0.439 120.277 119.800 0.063 0.000 2.172 21 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 21 Q C 2.410 178.434 176.000 0.040 0.000 0.964 21 Q CA 1.140 56.967 55.803 0.040 0.000 0.855 21 Q CB -0.624 28.134 28.738 0.035 0.000 0.918 21 Q HN 0.616 nan 8.270 nan 0.000 0.444 22 V N 0.749 120.704 119.914 0.067 0.000 2.427 22 V HA -0.199 3.921 4.120 0.000 0.000 0.248 22 V C 2.170 178.302 176.094 0.064 0.000 1.051 22 V CA 1.021 63.356 62.300 0.057 0.000 1.048 22 V CB -0.534 31.319 31.823 0.050 0.000 0.666 22 V HN 0.209 nan 8.190 nan 0.000 0.456 23 L N 0.881 122.164 121.223 0.100 0.000 2.275 23 L HA 0.140 4.480 4.340 0.000 0.000 0.215 23 L C 1.937 178.805 176.870 -0.003 0.000 1.119 23 L CA 1.721 56.592 54.840 0.052 0.000 0.790 23 L CB -1.633 40.443 42.059 0.027 0.000 0.919 23 L HN 0.619 nan 8.230 nan 0.000 0.443 24 G N -0.574 108.225 108.800 -0.003 0.000 2.198 24 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 24 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 24 G C 0.145 175.021 174.900 -0.041 0.000 1.042 24 G CA 0.054 45.140 45.100 -0.024 0.000 0.791 24 G HN 0.188 nan 8.290 nan 0.000 0.502 25 L N 1.433 122.632 121.223 -0.040 0.000 2.525 25 L HA 0.514 4.854 4.340 0.000 0.000 0.278 25 L C 1.337 178.181 176.870 -0.043 0.000 1.218 25 L CA 1.114 55.919 54.840 -0.059 0.000 0.878 25 L CB 0.595 42.616 42.059 -0.064 0.000 1.127 25 L HN 0.575 nan 8.230 nan 0.000 0.492 26 T N -0.268 114.258 114.554 -0.047 0.000 2.906 26 T HA 0.653 5.003 4.350 0.000 0.000 0.295 26 T C -0.522 174.169 174.700 -0.015 0.000 1.075 26 T CA -0.921 61.166 62.100 -0.022 0.000 1.005 26 T CB 1.427 70.290 68.868 -0.008 0.000 1.136 26 T HN 0.112 nan 8.240 nan 0.000 0.498 27 V N 3.171 123.084 119.914 -0.002 0.000 2.372 27 V HA 0.199 4.319 4.120 0.000 0.000 0.261 27 V C 1.348 177.464 176.094 0.037 0.000 1.055 27 V CA -0.220 62.084 62.300 0.006 0.000 0.930 27 V CB 0.463 32.287 31.823 0.001 0.000 1.031 27 V HN 0.928 nan 8.190 nan 0.000 0.479 28 E N 3.299 123.540 120.200 0.069 0.000 2.028 28 E HA 0.091 4.441 4.350 0.000 0.000 0.190 28 E C 0.723 177.370 176.600 0.077 0.000 0.984 28 E CA 1.226 57.689 56.400 0.104 0.000 0.800 28 E CB 0.428 30.241 29.700 0.190 0.000 0.758 28 E HN 0.804 nan 8.360 nan 0.000 0.448 29 A N -0.591 122.276 122.820 0.078 0.000 2.572 29 A HA 0.743 5.063 4.320 0.000 0.000 0.295 29 A C -1.492 176.129 177.584 0.063 0.000 1.072 29 A CA 0.040 52.120 52.037 0.071 0.000 0.691 29 A CB 2.077 21.130 19.000 0.088 0.000 1.291 29 A HN 0.063 nan 8.150 nan 0.000 0.404 30 A N 1.849 124.701 122.820 0.053 0.000 2.480 30 A HA 0.723 5.044 4.320 0.000 0.000 0.289 30 A C -1.191 176.420 177.584 0.045 0.000 1.044 30 A CA 0.034 52.094 52.037 0.040 0.000 0.761 30 A CB 1.037 20.047 19.000 0.017 0.000 1.289 30 A HN 1.310 nan 8.150 nan 0.000 0.401 31 D N 1.191 121.624 120.400 0.055 0.000 2.867 31 D HA 0.622 5.262 4.640 0.000 0.000 0.308 31 D C 1.038 177.367 176.300 0.048 0.000 1.202 31 D CA 0.246 54.277 54.000 0.051 0.000 1.035 31 D CB 0.113 40.948 40.800 0.058 0.000 1.427 31 D HN 0.442 nan 8.370 nan 0.000 0.570 32 E N -0.701 119.528 120.200 0.048 0.000 2.209 32 E HA -0.079 4.271 4.350 0.000 0.000 0.196 32 E C 2.047 178.685 176.600 0.064 0.000 0.993 32 E CA 2.599 59.027 56.400 0.047 0.000 0.819 32 E CB -1.406 28.320 29.700 0.043 0.000 0.745 32 E HN 0.656 nan 8.360 nan 0.000 0.477 33 K N -0.209 120.246 120.400 0.091 0.000 2.147 33 K HA 0.374 4.694 4.320 0.000 0.000 0.205 33 K C 1.592 178.296 176.600 0.173 0.000 1.049 33 K CA 1.735 58.108 56.287 0.143 0.000 0.936 33 K CB -0.558 32.042 32.500 0.166 0.000 0.722 33 K HN 1.567 nan 8.250 nan 0.000 0.446 34 G N -1.911 106.950 108.800 0.102 0.000 2.357 34 G HA2 0.365 4.325 3.960 0.000 0.000 0.289 34 G HA3 0.365 4.325 3.960 0.000 0.000 0.289 34 G C -2.069 172.787 174.900 -0.073 0.000 1.302 34 G CA -0.208 44.856 45.100 -0.060 0.000 0.936 34 G HN 0.926 nan 8.290 nan 0.000 0.513 35 L N 0.225 121.263 121.223 -0.309 0.000 2.410 35 L HA 0.844 5.184 4.340 0.000 0.000 0.270 35 L C -0.186 176.619 176.870 -0.108 0.000 0.983 35 L CA -0.239 54.503 54.840 -0.163 0.000 0.822 35 L CB 2.366 44.300 42.059 -0.209 0.000 1.285 35 L HN 0.744 nan 8.230 nan 0.000 0.409 36 T N 5.644 120.234 114.554 0.060 0.000 2.786 36 T HA 0.647 4.997 4.350 0.000 0.000 0.283 36 T C -0.755 173.981 174.700 0.060 0.000 0.992 36 T CA -0.325 61.850 62.100 0.125 0.000 0.954 36 T CB 1.123 70.132 68.868 0.235 0.000 0.934 36 T HN 0.295 nan 8.240 nan 0.000 0.440 37 L N 2.695 123.925 121.223 0.012 0.000 2.334 37 L HA 0.640 4.980 4.340 0.000 0.000 0.273 37 L C 0.166 177.007 176.870 -0.048 0.000 1.013 37 L CA -0.762 54.059 54.840 -0.032 0.000 0.816 37 L CB 1.755 43.754 42.059 -0.100 0.000 1.278 37 L HN 0.515 nan 8.230 nan 0.000 0.431 38 R N 2.084 122.530 120.500 -0.091 0.000 2.460 38 R HA 0.701 5.041 4.340 0.000 0.000 0.303 38 R C -1.556 174.592 176.300 -0.254 0.000 0.968 38 R CA -0.732 55.205 56.100 -0.271 0.000 0.889 38 R CB 1.267 31.454 30.300 -0.189 0.000 1.123 38 R HN 0.518 nan 8.270 nan 0.000 0.455 39 L N 6.789 127.809 121.223 -0.338 0.000 2.318 39 L HA 0.551 4.891 4.340 0.000 0.000 0.277 39 L C -2.456 174.297 176.870 -0.195 0.000 1.008 39 L CA -2.161 52.551 54.840 -0.213 0.000 0.846 39 L CB 1.575 43.534 42.059 -0.168 0.000 1.220 39 L HN 0.556 nan 8.230 nan 0.000 0.423 40 P HA 0.033 nan 4.420 nan 0.000 0.271 40 P C -0.061 177.177 177.300 -0.104 0.000 1.216 40 P CA 0.012 63.027 63.100 -0.142 0.000 0.771 40 P CB 0.306 31.908 31.700 -0.164 0.000 0.864 41 Y N 1.895 122.166 120.300 -0.049 0.000 2.256 41 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 41 Y C 2.146 178.047 175.900 0.001 0.000 1.155 41 Y CA 1.735 59.820 58.100 -0.024 0.000 1.203 41 Y CB -1.927 36.534 38.460 0.001 0.000 0.980 41 Y HN 0.324 nan 8.280 nan 0.000 0.530 42 S N -0.485 114.894 115.700 -0.535 0.000 2.399 42 S HA -0.200 4.270 4.470 0.000 0.000 0.231 42 S C 1.566 176.111 174.600 -0.092 0.000 1.022 42 S CA 1.168 59.183 58.200 -0.308 0.000 0.983 42 S CB -0.448 62.493 63.200 -0.431 0.000 0.803 42 S HN 0.573 nan 8.310 nan 0.000 0.480 43 Q N 0.432 120.179 119.800 -0.089 0.000 2.403 43 Q HA 0.403 4.743 4.340 0.000 0.000 0.203 43 Q C 1.756 177.767 176.000 0.019 0.000 0.932 43 Q CA 0.827 56.612 55.803 -0.031 0.000 0.945 43 Q CB 0.024 28.739 28.738 -0.039 0.000 1.045 43 Q HN 0.765 nan 8.270 nan 0.000 0.511 44 A N 0.013 122.855 122.820 0.037 0.000 2.229 44 A HA 0.219 4.539 4.320 0.000 0.000 0.211 44 A C 0.932 178.570 177.584 0.090 0.000 1.193 44 A CA -0.341 51.739 52.037 0.072 0.000 0.879 44 A CB 0.229 19.267 19.000 0.063 0.000 0.911 44 A HN 0.213 nan 8.150 nan 0.000 0.492 45 I N 1.410 122.029 120.570 0.081 0.000 2.741 45 I HA -0.002 4.168 4.170 0.000 0.000 0.288 45 I C -0.035 176.110 176.117 0.046 0.000 1.192 45 I CA 0.802 62.146 61.300 0.074 0.000 1.426 45 I CB 0.424 38.479 38.000 0.092 0.000 1.367 45 I HN 0.253 nan 8.210 nan 0.000 0.563 46 I N 6.294 126.885 120.570 0.036 0.000 2.378 46 I HA 0.571 4.741 4.170 0.000 0.000 0.291 46 I C 0.615 176.729 176.117 -0.005 0.000 0.992 46 I CA 0.280 61.574 61.300 -0.011 0.000 1.154 46 I CB 1.023 38.990 38.000 -0.055 0.000 1.315 46 I HN 0.858 nan 8.210 nan 0.000 0.448 47 G N 6.239 115.031 108.800 -0.013 0.000 2.568 47 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 47 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 47 G C -0.310 174.599 174.900 0.014 0.000 1.321 47 G CA -0.194 44.905 45.100 -0.003 0.000 0.893 47 G HN 0.875 nan 8.290 nan 0.000 0.569 48 N N 1.785 120.497 118.700 0.020 0.000 2.315 48 N HA 0.228 4.968 4.740 0.000 0.000 0.270 48 N C -0.668 174.875 175.510 0.056 0.000 1.329 48 N CA -0.384 52.686 53.050 0.033 0.000 0.860 48 N CB 0.966 39.472 38.487 0.032 0.000 1.095 48 N HN 0.174 nan 8.380 nan 0.000 0.487 49 P HA -0.035 nan 4.420 nan 0.000 0.223 49 P C 0.901 178.299 177.300 0.163 0.000 1.151 49 P CA 1.486 64.649 63.100 0.106 0.000 0.787 49 P CB 0.116 31.868 31.700 0.087 0.000 0.788 50 E N -0.287 119.988 120.200 0.125 0.000 2.112 50 E HA -0.076 4.274 4.350 0.000 0.000 0.190 50 E C 2.066 178.784 176.600 0.197 0.000 0.979 50 E CA 1.397 57.881 56.400 0.141 0.000 0.814 50 E CB -1.361 28.380 29.700 0.068 0.000 0.762 50 E HN 0.141 nan 8.360 nan 0.000 0.460 51 S N -0.990 114.783 115.700 0.121 0.000 2.335 51 S HA 0.290 4.760 4.470 0.000 0.000 0.216 51 S C 1.891 176.513 174.600 0.038 0.000 1.032 51 S CA 1.530 59.781 58.200 0.085 0.000 1.000 51 S CB -0.208 63.017 63.200 0.043 0.000 0.928 51 S HN 1.559 nan 8.310 nan 0.000 0.434 52 G N 0.693 109.506 108.800 0.021 0.000 2.164 52 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 52 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 52 G C -0.103 174.741 174.900 -0.094 0.000 1.031 52 G CA -0.082 44.999 45.100 -0.032 0.000 0.730 52 G HN 0.465 nan 8.290 nan 0.000 0.501 53 V N 0.851 120.742 119.914 -0.039 0.000 2.450 53 V HA 0.326 4.446 4.120 0.000 0.000 0.281 53 V C 1.452 177.550 176.094 0.008 0.000 1.019 53 V CA 0.177 62.459 62.300 -0.029 0.000 1.062 53 V CB 1.335 33.153 31.823 -0.008 0.000 0.979 53 V HN 0.787 nan 8.190 nan 0.000 0.477 54 V N 6.429 126.345 119.914 0.003 0.000 2.572 54 V HA 0.124 4.244 4.120 0.000 0.000 0.291 54 V C 0.526 176.664 176.094 0.074 0.000 1.039 54 V CA -0.222 62.104 62.300 0.043 0.000 1.055 54 V CB 0.668 32.508 31.823 0.028 0.000 0.969 54 V HN 0.958 nan 8.190 nan 0.000 0.482 55 H N 5.359 124.427 119.070 -0.003 0.000 2.646 55 H HA 0.230 4.786 4.556 0.000 0.000 0.325 55 H C 1.254 176.579 175.328 -0.006 0.000 1.075 55 H CA 0.179 56.222 56.048 -0.009 0.000 1.421 55 H CB 1.741 31.509 29.762 0.009 0.000 1.461 55 H HN 0.908 nan 8.280 nan 0.000 0.525 56 G N 3.511 112.042 108.800 -0.449 0.000 2.505 56 G HA2 -0.345 3.615 3.960 0.000 0.000 0.220 56 G HA3 -0.345 3.615 3.960 0.000 0.000 0.220 56 G C 1.641 176.281 174.900 -0.433 0.000 1.145 56 G CA 0.695 45.553 45.100 -0.403 0.000 0.761 56 G HN 0.755 nan 8.290 nan 0.000 0.571 57 G N 0.871 109.053 108.800 -1.029 0.000 2.422 57 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 57 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 57 G C 1.983 176.818 174.900 -0.108 0.000 1.146 57 G CA 1.444 46.291 45.100 -0.422 0.000 0.769 57 G HN 0.698 nan 8.290 nan 0.000 0.547 58 A N 0.409 123.198 122.820 -0.052 0.000 1.968 58 A HA 0.201 4.521 4.320 0.000 0.000 0.217 58 A C 2.326 179.882 177.584 -0.046 0.000 1.169 58 A CA 0.861 52.902 52.037 0.007 0.000 0.638 58 A CB -0.209 18.833 19.000 0.069 0.000 0.812 58 A HN 0.381 nan 8.150 nan 0.000 0.446 59 I N -0.669 119.880 120.570 -0.035 0.000 2.500 59 I HA -0.151 4.019 4.170 0.000 0.000 0.252 59 I C 2.391 178.494 176.117 -0.022 0.000 1.142 59 I CA 1.370 62.663 61.300 -0.012 0.000 1.451 59 I CB -0.433 37.615 38.000 0.079 0.000 1.093 59 I HN 0.205 nan 8.210 nan 0.000 0.430 60 T N 0.238 114.785 114.554 -0.013 0.000 2.746 60 T HA -0.156 4.194 4.350 0.000 0.000 0.267 60 T C 1.935 176.605 174.700 -0.049 0.000 1.039 60 T CA 2.054 64.144 62.100 -0.016 0.000 1.142 60 T CB -0.330 68.537 68.868 -0.003 0.000 0.866 60 T HN 0.351 nan 8.240 nan 0.000 0.444 61 T N 2.290 116.789 114.554 -0.091 0.000 2.674 61 T HA 0.006 4.356 4.350 0.000 0.000 0.265 61 T C 1.073 175.694 174.700 -0.132 0.000 1.039 61 T CA 0.361 62.369 62.100 -0.152 0.000 1.150 61 T CB -0.556 68.117 68.868 -0.324 0.000 0.864 61 T HN 0.171 nan 8.240 nan 0.000 0.427 65 T N -0.479 114.017 114.554 -0.097 0.000 2.777 65 T HA -0.052 4.298 4.350 0.000 0.000 0.266 65 T C 1.665 176.195 174.700 -0.282 0.000 1.040 65 T CA 2.147 64.136 62.100 -0.184 0.000 1.141 65 T CB -0.573 68.200 68.868 -0.158 0.000 0.868 65 T HN 0.188 nan 8.240 nan 0.000 0.444 66 T N 1.539 115.960 114.554 -0.222 0.000 2.684 66 T HA -0.153 4.197 4.350 0.000 0.000 0.267 66 T C 2.344 176.862 174.700 -0.304 0.000 1.036 66 T CA 1.296 63.245 62.100 -0.251 0.000 1.148 66 T CB -0.862 67.887 68.868 -0.198 0.000 0.863 66 T HN 0.423 nan 8.240 nan 0.000 0.436 67 C N 1.333 120.496 119.300 -0.228 0.000 2.413 67 C HA 0.012 4.472 4.460 0.000 0.000 0.277 67 C C 3.135 177.697 174.990 -0.714 0.000 1.228 67 C CA 0.573 59.451 59.018 -0.233 0.000 1.731 67 C CB -1.600 26.225 27.740 0.142 0.000 2.042 67 C HN 0.753 nan 8.230 nan 0.000 0.468 68 G N 0.347 108.595 108.800 -0.921 0.000 2.491 68 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 68 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 68 G C 1.407 175.789 174.900 -0.862 0.000 1.180 68 G CA 1.053 45.444 45.100 -1.182 0.000 0.774 68 G HN 0.573 nan 8.290 nan 0.000 0.562 69 I N 1.819 121.885 120.570 -0.841 0.000 2.928 69 I HA -0.095 4.075 4.170 0.000 0.000 0.266 69 I C 2.892 178.729 176.117 -0.466 0.000 1.234 69 I CA 1.024 61.769 61.300 -0.925 0.000 1.483 69 I CB -0.035 37.430 38.000 -0.891 0.000 1.097 69 I HN 0.332 nan 8.210 nan 0.000 0.455 70 S N 0.273 115.726 115.700 -0.411 0.000 2.469 70 S HA -0.167 4.303 4.470 0.000 0.000 0.238 70 S C 2.073 176.550 174.600 -0.206 0.000 0.998 70 S CA 1.354 59.385 58.200 -0.281 0.000 0.957 70 S CB -1.031 61.994 63.200 -0.291 0.000 0.764 70 S HN 0.588 nan 8.310 nan 0.000 0.514 71 T N 0.878 115.287 114.554 -0.240 0.000 2.897 71 T HA -0.106 4.244 4.350 0.000 0.000 0.271 71 T C 1.868 176.535 174.700 -0.055 0.000 1.084 71 T CA 1.177 63.195 62.100 -0.137 0.000 1.123 71 T CB -1.260 67.523 68.868 -0.141 0.000 0.865 71 T HN 0.728 nan 8.240 nan 0.000 0.496 72 V N -0.229 119.665 119.914 -0.033 0.000 2.720 72 V HA -0.095 4.025 4.120 0.000 0.000 0.256 72 V C 2.518 178.619 176.094 0.012 0.000 1.082 72 V CA 1.000 63.319 62.300 0.031 0.000 1.101 72 V CB -1.892 29.983 31.823 0.087 0.000 0.693 72 V HN 0.667 nan 8.190 nan 0.000 0.479 73 C N 0.602 119.891 119.300 -0.018 0.000 2.432 73 C HA 0.062 4.522 4.460 0.000 0.000 0.282 73 C C 2.398 177.391 174.990 0.005 0.000 1.388 73 C CA 1.105 60.120 59.018 -0.005 0.000 1.777 73 C CB -1.168 26.561 27.740 -0.017 0.000 1.882 73 C HN 0.747 nan 8.230 nan 0.000 0.520 74 V N -3.710 116.203 119.914 -0.001 0.000 3.502 74 V HA 0.405 4.525 4.120 0.000 0.000 0.288 74 V C 0.165 176.263 176.094 0.006 0.000 1.461 74 V CA 0.257 62.560 62.300 0.005 0.000 1.029 74 V CB -0.387 31.438 31.823 0.003 0.000 0.843 74 V HN 0.371 nan 8.190 nan 0.000 0.438 75 L N 2.851 124.077 121.223 0.005 0.000 2.280 75 L HA 0.470 4.810 4.340 0.000 0.000 0.287 75 L C -1.059 175.821 176.870 0.017 0.000 1.023 75 L CA -1.624 53.217 54.840 0.003 0.000 0.819 75 L CB 2.187 44.238 42.059 -0.014 0.000 1.212 75 L HN 0.033 nan 8.230 nan 0.000 0.420 76 P HA -0.097 nan 4.420 nan 0.000 0.215 76 P C -0.199 177.125 177.300 0.039 0.000 1.157 76 P CA 1.122 64.237 63.100 0.026 0.000 0.863 76 P CB 0.246 31.958 31.700 0.019 0.000 0.787 77 D N -0.425 119.994 120.400 0.033 0.000 2.277 77 D HA 0.141 4.781 4.640 0.000 0.000 0.250 77 D C -0.106 176.236 176.300 0.070 0.000 1.032 77 D CA -0.786 53.248 54.000 0.057 0.000 0.947 77 D CB 0.966 41.789 40.800 0.039 0.000 1.159 77 D HN -0.057 nan 8.370 nan 0.000 0.460 78 F N 1.969 121.906 119.950 -0.022 0.000 2.571 78 F HA 0.052 4.579 4.527 0.000 0.000 0.384 78 F C 0.361 176.118 175.800 -0.072 0.000 1.058 78 F CA 0.223 58.196 58.000 -0.044 0.000 1.200 78 F CB 0.089 39.052 39.000 -0.061 0.000 1.077 78 F HN 0.294 nan 8.300 nan 0.000 0.558 79 E N 5.806 125.488 120.200 -0.864 0.000 2.375 79 E HA 0.432 4.782 4.350 0.000 0.000 0.280 79 E C -1.657 174.429 176.600 -0.857 0.000 0.972 79 E CA -0.972 54.900 56.400 -0.880 0.000 0.782 79 E CB 1.320 30.799 29.700 -0.368 0.000 1.229 79 E HN 0.565 nan 8.360 nan 0.000 0.439 80 I N 1.822 121.922 120.570 -0.782 0.000 2.325 80 I HA 0.225 4.395 4.170 0.000 0.000 0.291 80 I C -0.565 175.454 176.117 -0.162 0.000 1.019 80 I CA -0.761 60.230 61.300 -0.514 0.000 1.302 80 I CB 0.908 38.620 38.000 -0.481 0.000 1.401 80 I HN 0.568 nan 8.210 nan 0.000 0.485 81 C N 8.098 127.404 119.300 0.010 0.000 2.239 81 C HA 0.368 4.828 4.460 0.000 0.000 0.323 81 C C -1.990 173.109 174.990 0.181 0.000 1.205 81 C CA -1.501 57.554 59.018 0.062 0.000 1.584 81 C CB -0.020 27.760 27.740 0.066 0.000 2.201 81 C HN 0.494 nan 8.230 nan 0.000 0.475 82 P HA 0.109 nan 4.420 nan 0.000 0.266 82 P C 0.126 177.537 177.300 0.184 0.000 1.195 82 P CA 0.341 63.525 63.100 0.139 0.000 0.768 82 P CB 0.349 32.079 31.700 0.049 0.000 0.838 83 T N 3.217 117.872 114.554 0.168 0.000 2.902 83 T HA 0.047 4.397 4.350 0.000 0.000 0.301 83 T C 1.425 175.997 174.700 -0.213 0.000 1.012 83 T CA 0.331 62.356 62.100 -0.125 0.000 1.151 83 T CB 0.040 68.876 68.868 -0.054 0.000 0.946 83 T HN 0.281 nan 8.240 nan 0.000 0.542 84 L N 1.799 122.792 121.223 -0.384 0.000 2.388 84 L HA 0.276 4.616 4.340 0.000 0.000 0.209 84 L C 0.622 177.351 176.870 -0.236 0.000 1.061 84 L CA 0.265 54.949 54.840 -0.260 0.000 0.834 84 L CB 0.223 42.119 42.059 -0.272 0.000 1.029 84 L HN 0.781 nan 8.230 nan 0.000 0.473 85 D N -1.435 118.772 120.400 -0.322 0.000 2.654 85 D HA 0.512 5.152 4.640 0.000 0.000 0.231 85 D C -1.226 174.930 176.300 -0.240 0.000 1.239 85 D CA -0.522 53.352 54.000 -0.211 0.000 0.790 85 D CB 2.122 42.843 40.800 -0.131 0.000 1.480 85 D HN -0.221 nan 8.370 nan 0.000 0.442 86 L N 0.310 121.457 121.223 -0.127 0.000 2.445 86 L HA 0.682 5.022 4.340 0.000 0.000 0.262 86 L C -1.389 175.470 176.870 -0.019 0.000 0.974 86 L CA -0.380 54.414 54.840 -0.076 0.000 0.822 86 L CB 2.080 44.107 42.059 -0.053 0.000 1.339 86 L HN 0.575 nan 8.230 nan 0.000 0.409 87 R N 5.823 126.329 120.500 0.010 0.000 2.575 87 R HA 0.684 5.024 4.340 0.000 0.000 0.293 87 R C -1.487 174.829 176.300 0.026 0.000 0.983 87 R CA -0.608 55.506 56.100 0.024 0.000 0.887 87 R CB 2.027 32.347 30.300 0.034 0.000 1.184 87 R HN 0.573 nan 8.270 nan 0.000 0.445 88 I N 1.989 122.569 120.570 0.017 0.000 2.498 88 I HA 0.339 4.509 4.170 0.000 0.000 0.290 88 I C -0.722 175.386 176.117 -0.015 0.000 1.032 88 I CA -0.694 60.590 61.300 -0.028 0.000 1.073 88 I CB 2.610 40.577 38.000 -0.055 0.000 1.251 88 I HN 0.356 nan 8.210 nan 0.000 0.426 89 D N 5.982 126.351 120.400 -0.052 0.000 2.542 89 D HA 0.301 4.941 4.640 0.000 0.000 0.252 89 D C -0.726 175.526 176.300 -0.079 0.000 1.222 89 D CA -0.322 53.685 54.000 0.012 0.000 0.895 89 D CB 2.054 42.892 40.800 0.062 0.000 1.207 89 D HN 0.257 nan 8.370 nan 0.000 0.558 93 P HA 0.220 nan 4.420 nan 0.000 0.269 93 P C 0.095 177.509 177.300 0.190 0.000 1.209 93 P CA -0.132 63.039 63.100 0.118 0.000 0.776 93 P CB 0.492 32.229 31.700 0.063 0.000 0.876 94 A N 2.999 125.886 122.820 0.112 0.000 2.498 94 A HA 0.081 4.401 4.320 0.000 0.000 0.239 94 A C 0.383 178.011 177.584 0.073 0.000 1.068 94 A CA -0.211 51.891 52.037 0.108 0.000 0.766 94 A CB -0.430 18.613 19.000 0.070 0.000 1.003 94 A HN 0.579 nan 8.150 nan 0.000 0.497 95 E N 2.430 122.672 120.200 0.071 0.000 2.354 95 E HA 0.315 4.665 4.350 0.000 0.000 0.269 95 E C -2.371 174.180 176.600 -0.082 0.000 1.036 95 E CA -1.508 54.895 56.400 0.004 0.000 0.876 95 E CB 0.102 29.814 29.700 0.021 0.000 1.009 95 E HN 0.460 nan 8.360 nan 0.000 0.416 96 P HA 0.047 nan 4.420 nan 0.000 0.274 96 P C -1.003 175.972 177.300 -0.543 0.000 1.231 96 P CA -0.014 62.807 63.100 -0.465 0.000 0.790 96 P CB 0.331 31.593 31.700 -0.731 0.000 0.951 97 H N -2.252 116.561 119.070 -0.429 0.000 3.109 97 H HA -0.147 4.409 4.556 0.000 0.000 0.245 97 H C -0.385 174.457 175.328 -0.810 0.000 1.187 97 H CA 0.695 56.124 56.048 -1.031 0.000 1.136 97 H CB -1.858 27.575 29.762 -0.548 0.000 1.243 97 H HN 0.399 nan 8.280 nan 0.000 0.328 98 K N 1.325 121.539 120.400 -0.310 0.000 2.427 98 K HA 0.252 4.572 4.320 0.000 0.000 0.252 98 K C -0.725 175.936 176.600 0.102 0.000 0.931 98 K CA -1.083 55.184 56.287 -0.033 0.000 0.793 98 K CB 2.007 34.520 32.500 0.022 0.000 1.211 98 K HN 0.015 nan 8.250 nan 0.000 0.426 99 D N 1.334 121.834 120.400 0.167 0.000 2.400 99 D HA 0.090 4.730 4.640 0.000 0.000 0.238 99 D C -0.291 175.907 176.300 -0.170 0.000 1.157 99 D CA 0.003 53.998 54.000 -0.007 0.000 0.889 99 D CB 0.981 41.700 40.800 -0.135 0.000 1.199 99 D HN 0.012 nan 8.370 nan 0.000 0.436 100 V N 2.136 121.855 119.914 -0.325 0.000 2.417 100 V HA 0.256 4.376 4.120 0.000 0.000 0.291 100 V C -0.699 175.023 176.094 -0.620 0.000 1.024 100 V CA -0.732 61.376 62.300 -0.321 0.000 0.861 100 V CB 0.691 32.419 31.823 -0.158 0.000 0.985 100 V HN 0.345 nan 8.190 nan 0.000 0.436 101 Y N 1.898 121.936 120.300 -0.438 0.000 2.360 101 Y HA 0.708 5.258 4.550 0.000 0.000 0.337 101 Y C 0.797 176.397 175.900 -0.499 0.000 1.039 101 Y CA -0.507 57.273 58.100 -0.534 0.000 1.109 101 Y CB 2.051 40.016 38.460 -0.826 0.000 1.201 101 Y HN 0.705 nan 8.280 nan 0.000 0.458 102 G N 3.170 111.871 108.800 -0.166 0.000 2.417 102 G HA2 0.479 4.439 3.960 0.000 0.000 0.320 102 G HA3 0.479 4.439 3.960 0.000 0.000 0.320 102 G C -1.906 172.951 174.900 -0.072 0.000 1.204 102 G CA -0.442 44.574 45.100 -0.139 0.000 0.923 102 G HN 0.514 nan 8.290 nan 0.000 0.466 103 F N 2.730 122.485 119.950 -0.324 0.000 2.492 103 F HA 0.809 5.336 4.527 0.000 0.000 0.327 103 F C 0.010 175.667 175.800 -0.239 0.000 1.079 103 F CA -0.547 57.270 58.000 -0.305 0.000 0.967 103 F CB 2.045 40.749 39.000 -0.494 0.000 1.169 103 F HN 0.725 nan 8.300 nan 0.000 0.472 104 A N 4.154 126.284 122.820 -1.150 0.000 2.609 104 A HA 0.665 4.985 4.320 0.000 0.000 0.291 104 A C -1.649 175.398 177.584 -0.894 0.000 1.096 104 A CA -0.644 50.909 52.037 -0.807 0.000 0.684 104 A CB 1.810 20.603 19.000 -0.345 0.000 1.282 104 A HN 0.813 nan 8.150 nan 0.000 0.412 105 E N 0.495 120.482 120.200 -0.355 0.000 2.343 105 E HA 0.432 4.782 4.350 0.000 0.000 0.286 105 E C -1.300 175.341 176.600 0.068 0.000 0.915 105 E CA -0.624 55.699 56.400 -0.128 0.000 0.784 105 E CB 1.347 31.081 29.700 0.058 0.000 1.251 105 E HN 0.812 nan 8.360 nan 0.000 0.407 106 C N 4.308 123.632 119.300 0.041 0.000 2.653 106 C HA 0.109 4.569 4.460 0.000 0.000 0.421 106 C C 0.910 175.990 174.990 0.149 0.000 1.334 106 C CA -0.149 58.908 59.018 0.066 0.000 1.885 106 C CB -1.371 26.374 27.740 0.008 0.000 2.645 106 C HN 0.815 nan 8.230 nan 0.000 0.601 107 Y N 0.084 120.447 120.300 0.105 0.000 2.423 107 Y HA 0.437 4.987 4.550 0.000 0.000 0.257 107 Y C 0.678 176.614 175.900 0.059 0.000 1.087 107 Y CA -0.469 57.678 58.100 0.079 0.000 1.258 107 Y CB 0.099 38.603 38.460 0.073 0.000 1.237 107 Y HN 0.577 nan 8.280 nan 0.000 0.517 108 R N 1.233 121.549 120.500 -0.307 0.000 2.564 108 R HA 0.665 5.005 4.340 0.000 0.000 0.284 108 R C -2.342 173.966 176.300 0.012 0.000 1.031 108 R CA -0.721 55.283 56.100 -0.160 0.000 0.904 108 R CB 2.436 32.517 30.300 -0.365 0.000 1.199 108 R HN 0.029 nan 8.270 nan 0.000 0.443 109 V N 2.831 122.771 119.914 0.043 0.000 2.487 109 V HA 0.514 4.634 4.120 0.000 0.000 0.298 109 V C -0.167 175.976 176.094 0.081 0.000 1.028 109 V CA -0.582 61.761 62.300 0.072 0.000 0.860 109 V CB 1.885 33.729 31.823 0.036 0.000 0.991 109 V HN 0.827 nan 8.190 nan 0.000 0.427 110 T N 4.863 119.480 114.554 0.106 0.000 2.916 110 T HA 0.471 4.821 4.350 0.000 0.000 0.292 110 T C -1.938 172.792 174.700 0.051 0.000 1.064 110 T CA -1.547 60.609 62.100 0.093 0.000 1.011 110 T CB 2.178 71.148 68.868 0.169 0.000 1.152 110 T HN 0.432 nan 8.240 nan 0.000 0.510 111 P HA -0.038 nan 4.420 nan 0.000 0.217 111 P C 0.745 178.050 177.300 0.010 0.000 1.151 111 P CA 1.320 64.432 63.100 0.020 0.000 0.849 111 P CB 0.244 31.954 31.700 0.017 0.000 0.787 112 N N -2.044 116.662 118.700 0.009 0.000 2.159 112 N HA 0.123 4.863 4.740 0.000 0.000 0.217 112 N C -0.670 174.817 175.510 -0.038 0.000 1.223 112 N CA 0.203 53.246 53.050 -0.012 0.000 0.896 112 N CB 1.785 40.264 38.487 -0.013 0.000 1.064 112 N HN -0.021 nan 8.380 nan 0.000 0.518 113 V N 2.007 121.899 119.914 -0.037 0.000 2.709 113 V HA 0.528 4.648 4.120 0.000 0.000 0.308 113 V C -0.340 175.688 176.094 -0.110 0.000 1.062 113 V CA -0.676 61.532 62.300 -0.152 0.000 0.901 113 V CB 2.683 34.340 31.823 -0.278 0.000 1.003 113 V HN -0.045 nan 8.190 nan 0.000 0.425 114 I N 4.256 124.733 120.570 -0.156 0.000 2.362 114 I HA 0.494 4.664 4.170 0.000 0.000 0.289 114 I C -1.105 174.921 176.117 -0.151 0.000 0.994 114 I CA -0.245 61.024 61.300 -0.051 0.000 1.158 114 I CB 1.490 39.496 38.000 0.010 0.000 1.315 114 I HN 0.416 nan 8.210 nan 0.000 0.451 115 F N 3.884 123.710 119.950 -0.206 0.000 2.415 115 F HA 0.511 5.038 4.527 0.000 0.000 0.348 115 F C 0.641 176.178 175.800 -0.438 0.000 1.119 115 F CA -0.454 57.326 58.000 -0.368 0.000 1.069 115 F CB 1.741 40.314 39.000 -0.711 0.000 1.124 115 F HN 0.279 nan 8.300 nan 0.000 0.472 116 T N 3.437 118.089 114.554 0.162 0.000 2.916 116 T HA 0.704 5.054 4.350 0.000 0.000 0.292 116 T C -1.253 173.753 174.700 0.510 0.000 1.055 116 T CA -0.706 61.577 62.100 0.304 0.000 1.009 116 T CB 1.466 70.454 68.868 0.200 0.000 1.118 116 T HN 0.744 nan 8.240 nan 0.000 0.497 117 R N 1.092 121.847 120.500 0.425 0.000 2.651 117 R HA 0.742 5.082 4.340 0.000 0.000 0.278 117 R C -0.519 175.910 176.300 0.216 0.000 1.010 117 R CA -0.376 55.899 56.100 0.291 0.000 0.896 117 R CB 1.746 32.150 30.300 0.173 0.000 1.211 117 R HN 0.892 nan 8.270 nan 0.000 0.456 118 G N 1.682 110.622 108.800 0.234 0.000 2.650 118 G HA2 0.612 4.572 3.960 0.000 0.000 0.310 118 G HA3 0.612 4.572 3.960 0.000 0.000 0.310 118 G C -1.710 173.434 174.900 0.407 0.000 1.270 118 G CA -0.514 44.741 45.100 0.258 0.000 0.810 118 G HN 0.556 nan 8.290 nan 0.000 0.493 119 F N -2.259 117.805 119.950 0.190 0.000 2.741 119 F HA 0.863 5.390 4.527 0.000 0.000 0.311 119 F C -0.374 175.498 175.800 0.120 0.000 1.149 119 F CA -1.290 56.752 58.000 0.070 0.000 0.930 119 F CB 1.289 40.280 39.000 -0.015 0.000 1.312 119 F HN 0.962 nan 8.300 nan 0.000 0.450 120 A N 1.503 124.401 122.820 0.130 0.000 2.340 120 A HA 0.904 5.224 4.320 0.000 0.000 0.331 120 A C -1.657 176.096 177.584 0.282 0.000 1.140 120 A CA -0.629 51.449 52.037 0.068 0.000 0.801 120 A CB 0.885 19.852 19.000 -0.055 0.000 1.234 120 A HN 1.454 nan 8.150 nan 0.000 0.469 121 Y N -1.547 118.842 120.300 0.149 0.000 2.725 121 Y HA 0.654 5.204 4.550 0.000 0.000 0.333 121 Y C 0.180 176.217 175.900 0.228 0.000 1.242 121 Y CA -0.857 57.364 58.100 0.202 0.000 1.059 121 Y CB 0.692 39.327 38.460 0.291 0.000 1.306 121 Y HN 0.564 nan 8.280 nan 0.000 0.454 122 Q N -0.017 119.987 119.800 0.341 0.000 2.418 122 Q HA 0.131 4.471 4.340 0.000 0.000 0.176 122 Q C 0.370 176.579 176.000 0.348 0.000 0.747 122 Q CA 0.245 56.210 55.803 0.270 0.000 0.776 122 Q CB 0.206 29.055 28.738 0.186 0.000 1.118 122 Q HN 0.773 nan 8.270 nan 0.000 0.570 123 D N 0.673 121.234 120.400 0.268 0.000 2.162 123 D HA -0.028 4.612 4.640 0.000 0.000 0.205 123 D C -0.187 176.232 176.300 0.197 0.000 0.964 123 D CA 1.054 55.173 54.000 0.199 0.000 0.847 123 D CB 0.181 41.055 40.800 0.125 0.000 0.988 123 D HN 0.058 nan 8.370 nan 0.000 0.480 124 D N -0.426 120.096 120.400 0.202 0.000 2.471 124 D HA 0.145 4.785 4.640 0.000 0.000 0.245 124 D C -1.954 174.354 176.300 0.014 0.000 1.116 124 D CA -2.202 51.847 54.000 0.082 0.000 0.853 124 D CB 2.236 43.061 40.800 0.042 0.000 1.123 124 D HN -0.150 nan 8.370 nan 0.000 0.540 125 P HA -0.004 nan 4.420 nan 0.000 0.225 125 P C 1.061 178.147 177.300 -0.356 0.000 1.148 125 P CA 0.527 63.220 63.100 -0.678 0.000 0.779 125 P CB 0.336 31.576 31.700 -0.767 0.000 0.780 126 G N -0.727 107.943 108.800 -0.217 0.000 3.042 126 G HA2 -0.052 3.908 3.960 0.000 0.000 0.212 126 G HA3 -0.052 3.908 3.960 0.000 0.000 0.212 126 G C 0.751 175.597 174.900 -0.090 0.000 1.166 126 G CA -0.026 44.964 45.100 -0.184 0.000 0.767 126 G HN 0.312 nan 8.290 nan 0.000 0.546 127 Q N 1.166 120.960 119.800 -0.010 0.000 2.788 127 Q HA 0.206 4.546 4.340 0.000 0.000 0.278 127 Q C -2.624 173.485 176.000 0.183 0.000 1.126 127 Q CA -1.848 54.013 55.803 0.098 0.000 1.017 127 Q CB 1.516 30.327 28.738 0.122 0.000 1.219 127 Q HN 0.149 nan 8.270 nan 0.000 0.503 128 P HA -0.019 nan 4.420 nan 0.000 0.271 128 P C 0.763 178.002 177.300 -0.102 0.000 1.216 128 P CA 0.120 63.234 63.100 0.023 0.000 0.771 128 P CB 0.580 32.097 31.700 -0.305 0.000 0.864 129 I N 0.131 120.601 120.570 -0.167 0.000 2.761 129 I HA 0.302 4.472 4.170 0.000 0.000 0.261 129 I C 0.414 176.318 176.117 -0.355 0.000 1.198 129 I CA 0.706 61.700 61.300 -0.511 0.000 1.482 129 I CB -0.062 37.797 38.000 -0.235 0.000 1.100 129 I HN 0.167 nan 8.210 nan 0.000 0.445 130 A N 0.408 123.032 122.820 -0.327 0.000 2.604 130 A HA 0.661 4.981 4.320 0.000 0.000 0.295 130 A C -1.327 176.049 177.584 -0.348 0.000 1.067 130 A CA -0.561 51.224 52.037 -0.420 0.000 0.683 130 A CB 0.997 19.543 19.000 -0.757 0.000 1.281 130 A HN 0.347 nan 8.150 nan 0.000 0.407 131 H N -0.118 118.902 119.070 -0.084 0.000 2.529 131 H HA 0.725 5.281 4.556 0.000 0.000 0.348 131 H C -1.176 174.147 175.328 -0.008 0.000 1.152 131 H CA -0.533 55.528 56.048 0.020 0.000 1.202 131 H CB 2.047 31.819 29.762 0.016 0.000 1.562 131 H HN 0.583 nan 8.280 nan 0.000 0.515 132 V N 3.210 123.236 119.914 0.186 0.000 2.808 132 V HA 0.461 4.581 4.120 0.000 0.000 0.308 132 V C -1.080 175.103 176.094 0.149 0.000 1.099 132 V CA -0.658 61.709 62.300 0.112 0.000 0.920 132 V CB 1.969 33.830 31.823 0.062 0.000 1.014 132 V HN 0.592 nan 8.190 nan 0.000 0.425 133 V N 3.401 123.393 119.914 0.131 0.000 2.789 133 V HA 1.116 5.236 4.120 0.000 0.000 0.311 133 V C -0.193 175.984 176.094 0.138 0.000 1.073 133 V CA 0.261 62.671 62.300 0.184 0.000 0.921 133 V CB 1.537 33.471 31.823 0.185 0.000 1.009 133 V HN 1.425 nan 8.190 nan 0.000 0.426 134 G N 1.844 110.743 108.800 0.164 0.000 2.696 134 G HA2 0.907 4.867 3.960 0.000 0.000 0.295 134 G HA3 0.907 4.867 3.960 0.000 0.000 0.295 134 G C -1.018 173.767 174.900 -0.192 0.000 1.398 134 G CA -0.357 44.699 45.100 -0.073 0.000 0.920 134 G HN 1.642 nan 8.290 nan 0.000 0.492 135 A N 0.138 122.627 122.820 -0.551 0.000 2.350 135 A HA 0.952 5.272 4.320 0.000 0.000 0.324 135 A C -1.349 175.670 177.584 -0.943 0.000 1.118 135 A CA -0.567 51.072 52.037 -0.663 0.000 0.783 135 A CB 1.045 19.634 19.000 -0.684 0.000 1.236 135 A HN 0.569 nan 8.150 nan 0.000 0.457 138 R N 0.000 120.486 120.500 -0.024 0.000 2.786 138 R HA 0.000 4.340 4.340 0.000 0.000 0.208 138 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 138 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 138 R HN 0.000 nan 8.270 nan 0.000 0.535