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 2d9q_1_A DATA FIRST_RESID 7 DATA SEQUENCE SSLPQSFLLK CLEQVRKIQG DGAALQEKLc ATYKLcHPEE LVLLGHSLGI DATA SEQUENCE PWAPLSScPS QALQLAGcLS QLHSGLFLYQ GLLQALEGIS PELGPTLDTL DATA SEQUENCE QLDVADFATT IWQQMEELGM APALQPTQGA MPAFASAFQR RAGGVLVASH DATA SEQUENCE LQSFLEVSYR VLRHLAQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.579 174.600 -0.035 0.000 1.055 7 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 7 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 8 S N 1.575 117.246 115.700 -0.048 0.000 2.493 8 S HA 0.062 4.532 4.470 0.000 0.000 0.243 8 S C 0.642 175.184 174.600 -0.098 0.000 0.991 8 S CA 0.635 58.796 58.200 -0.066 0.000 0.957 8 S CB -0.697 62.460 63.200 -0.070 0.000 0.756 8 S HN 0.534 nan 8.310 nan 0.000 0.521 9 L N 3.102 124.274 121.223 -0.085 0.000 2.255 9 L HA 0.385 4.725 4.340 0.000 0.000 0.289 9 L C -2.452 174.412 176.870 -0.009 0.000 1.046 9 L CA -2.476 52.302 54.840 -0.104 0.000 0.816 9 L CB 0.807 42.830 42.059 -0.060 0.000 1.197 9 L HN -0.060 nan 8.230 nan 0.000 0.427 10 P HA -0.078 nan 4.420 nan 0.000 0.261 10 P C 0.337 177.706 177.300 0.115 0.000 1.183 10 P CA 0.079 63.212 63.100 0.055 0.000 0.761 10 P CB 0.823 32.568 31.700 0.074 0.000 0.785 11 Q N 4.902 124.745 119.800 0.071 0.000 2.084 11 Q HA -0.321 4.019 4.340 0.000 0.000 0.215 11 Q C 2.052 178.110 176.000 0.096 0.000 1.020 11 Q CA 3.203 59.048 55.803 0.069 0.000 0.887 11 Q CB -1.197 27.564 28.738 0.037 0.000 0.975 11 Q HN 0.555 nan 8.270 nan 0.000 0.413 12 S N -0.683 115.073 115.700 0.094 0.000 2.359 12 S HA -0.259 4.211 4.470 0.000 0.000 0.223 12 S C 1.880 176.544 174.600 0.106 0.000 1.039 12 S CA 1.489 59.739 58.200 0.083 0.000 1.042 12 S CB -1.278 61.972 63.200 0.084 0.000 0.915 12 S HN 0.575 nan 8.310 nan 0.000 0.439 13 F N 2.151 122.115 119.950 0.024 0.000 2.147 13 F HA -0.085 4.442 4.527 0.000 0.000 0.301 13 F C 1.986 177.814 175.800 0.047 0.000 1.084 13 F CA 1.627 59.651 58.000 0.039 0.000 1.268 13 F CB -0.254 38.765 39.000 0.032 0.000 1.009 13 F HN 0.212 nan 8.300 nan 0.000 0.486 14 L N -0.476 120.815 121.223 0.113 0.000 2.095 14 L HA -0.149 4.191 4.340 0.000 0.000 0.204 14 L C 2.396 179.189 176.870 -0.128 0.000 1.080 14 L CA 0.984 55.806 54.840 -0.030 0.000 0.759 14 L CB -0.573 41.551 42.059 0.109 0.000 0.914 14 L HN 0.243 nan 8.230 nan 0.000 0.439 15 L N -0.291 120.893 121.223 -0.064 0.000 2.093 15 L HA -0.180 4.160 4.340 0.000 0.000 0.208 15 L C 2.416 179.232 176.870 -0.090 0.000 1.085 15 L CA 1.261 56.062 54.840 -0.066 0.000 0.755 15 L CB -0.336 41.707 42.059 -0.027 0.000 0.904 15 L HN 0.114 nan 8.230 nan 0.000 0.435 16 K N -1.266 119.069 120.400 -0.108 0.000 2.280 16 K HA -0.146 4.174 4.320 0.000 0.000 0.202 16 K C 2.053 178.564 176.600 -0.149 0.000 1.047 16 K CA 1.018 57.239 56.287 -0.109 0.000 0.942 16 K CB -0.284 32.161 32.500 -0.092 0.000 0.739 16 K HN 0.351 nan 8.250 nan 0.000 0.457 17 C N -0.034 119.139 119.300 -0.211 0.000 2.512 17 C HA 0.100 4.560 4.460 0.000 0.000 0.276 17 C C 2.121 177.039 174.990 -0.120 0.000 1.368 17 C CA 0.020 58.984 59.018 -0.089 0.000 1.755 17 C CB -0.376 27.293 27.740 -0.118 0.000 2.008 17 C HN 0.365 nan 8.230 nan 0.000 0.511 18 L N 0.586 121.732 121.223 -0.129 0.000 2.162 18 L HA 0.041 4.381 4.340 0.000 0.000 0.205 18 L C 2.348 179.190 176.870 -0.046 0.000 1.086 18 L CA 1.579 56.357 54.840 -0.103 0.000 0.778 18 L CB -0.845 41.123 42.059 -0.151 0.000 0.928 18 L HN 0.325 nan 8.230 nan 0.000 0.446 19 E N -0.710 119.445 120.200 -0.074 0.000 2.049 19 E HA -0.294 4.056 4.350 0.000 0.000 0.198 19 E C 2.100 178.624 176.600 -0.126 0.000 1.007 19 E CA 1.730 58.090 56.400 -0.067 0.000 0.809 19 E CB -0.003 29.659 29.700 -0.064 0.000 0.749 19 E HN 0.530 nan 8.360 nan 0.000 0.450 20 Q N -0.219 119.445 119.800 -0.228 0.000 2.135 20 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 20 Q C 2.338 178.070 176.000 -0.448 0.000 0.981 20 Q CA 1.368 56.958 55.803 -0.357 0.000 0.856 20 Q CB -0.008 28.413 28.738 -0.528 0.000 0.902 20 Q HN 0.229 nan 8.270 nan 0.000 0.425 21 V N 1.068 120.711 119.914 -0.452 0.000 2.223 21 V HA -0.297 3.823 4.120 0.000 0.000 0.244 21 V C 2.225 178.254 176.094 -0.108 0.000 1.045 21 V CA 1.979 64.125 62.300 -0.255 0.000 1.000 21 V CB -0.593 31.228 31.823 -0.002 0.000 0.635 21 V HN 0.311 nan 8.190 nan 0.000 0.445 22 R N 0.047 120.532 120.500 -0.025 0.000 2.153 22 R HA -0.297 4.044 4.340 0.000 0.000 0.252 22 R C 2.308 178.562 176.300 -0.076 0.000 1.158 22 R CA 2.179 58.250 56.100 -0.049 0.000 0.975 22 R CB -0.404 29.886 30.300 -0.017 0.000 0.871 22 R HN 0.429 nan 8.270 nan 0.000 0.450 23 K N 1.263 121.607 120.400 -0.092 0.000 1.984 23 K HA -0.055 4.265 4.320 0.000 0.000 0.209 23 K C 1.770 178.318 176.600 -0.086 0.000 1.046 23 K CA 1.488 57.724 56.287 -0.085 0.000 0.934 23 K CB -0.341 32.108 32.500 -0.086 0.000 0.717 23 K HN 0.086 nan 8.250 nan 0.000 0.438 24 I N 1.207 121.713 120.570 -0.107 0.000 2.315 24 I HA -0.356 3.814 4.170 0.000 0.000 0.251 24 I C 2.406 178.478 176.117 -0.075 0.000 1.125 24 I CA 1.451 62.700 61.300 -0.085 0.000 1.392 24 I CB -0.522 37.427 38.000 -0.085 0.000 1.065 24 I HN 0.393 nan 8.210 nan 0.000 0.424 25 Q N 0.781 120.534 119.800 -0.078 0.000 2.020 25 Q HA -0.160 4.181 4.340 0.000 0.000 0.202 25 Q C 2.438 178.393 176.000 -0.075 0.000 0.982 25 Q CA 1.783 57.539 55.803 -0.078 0.000 0.838 25 Q CB -0.555 28.126 28.738 -0.094 0.000 0.899 25 Q HN 0.645 nan 8.270 nan 0.000 0.423 26 G N 1.674 110.430 108.800 -0.072 0.000 2.631 26 G HA2 -0.365 3.595 3.960 0.000 0.000 0.219 26 G HA3 -0.365 3.595 3.960 0.000 0.000 0.219 26 G C 0.761 175.626 174.900 -0.058 0.000 1.214 26 G CA 1.556 46.619 45.100 -0.063 0.000 0.785 26 G HN 0.287 nan 8.290 nan 0.000 0.596 27 D N 0.478 120.843 120.400 -0.058 0.000 2.230 27 D HA -0.148 4.493 4.640 0.000 0.000 0.189 27 D C 2.588 178.853 176.300 -0.058 0.000 1.006 27 D CA 1.777 55.745 54.000 -0.054 0.000 0.853 27 D CB -1.106 39.661 40.800 -0.055 0.000 0.959 27 D HN 0.329 nan 8.370 nan 0.000 0.449 28 G N 0.608 109.367 108.800 -0.068 0.000 2.631 28 G HA2 -0.293 3.668 3.960 0.000 0.000 0.219 28 G HA3 -0.293 3.668 3.960 0.000 0.000 0.219 28 G C 1.725 176.586 174.900 -0.065 0.000 1.214 28 G CA 2.369 47.424 45.100 -0.075 0.000 0.785 28 G HN 0.471 nan 8.290 nan 0.000 0.596 29 A N 1.143 123.924 122.820 -0.065 0.000 1.903 29 A HA 0.064 4.384 4.320 0.000 0.000 0.219 29 A C 2.894 180.448 177.584 -0.051 0.000 1.191 29 A CA 3.043 55.044 52.037 -0.060 0.000 0.638 29 A CB -1.111 17.852 19.000 -0.062 0.000 0.823 29 A HN 1.178 nan 8.150 nan 0.000 0.451 30 A N -0.410 122.382 122.820 -0.047 0.000 1.869 30 A HA -0.161 4.159 4.320 0.000 0.000 0.218 30 A C 2.168 179.731 177.584 -0.034 0.000 1.203 30 A CA 2.088 54.102 52.037 -0.039 0.000 0.638 30 A CB -0.915 18.063 19.000 -0.037 0.000 0.831 30 A HN 0.979 nan 8.150 nan 0.000 0.450 31 L N 0.091 121.292 121.223 -0.036 0.000 2.021 31 L HA -0.281 4.059 4.340 0.000 0.000 0.215 31 L C 2.557 179.412 176.870 -0.025 0.000 1.074 31 L CA 2.683 57.505 54.840 -0.029 0.000 0.760 31 L CB -0.897 41.137 42.059 -0.042 0.000 0.889 31 L HN 0.595 nan 8.230 nan 0.000 0.433 32 Q N -0.921 118.857 119.800 -0.037 0.000 2.016 32 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 32 Q C 2.126 178.107 176.000 -0.032 0.000 0.978 32 Q CA 1.523 57.303 55.803 -0.037 0.000 0.833 32 Q CB -0.577 28.129 28.738 -0.054 0.000 0.895 32 Q HN 0.571 nan 8.270 nan 0.000 0.427 33 E N 1.710 121.887 120.200 -0.037 0.000 2.265 33 E HA -0.197 4.153 4.350 0.000 0.000 0.196 33 E C 1.000 177.587 176.600 -0.022 0.000 0.996 33 E CA 0.946 57.325 56.400 -0.035 0.000 0.832 33 E CB 0.132 29.809 29.700 -0.039 0.000 0.756 33 E HN 0.031 nan 8.360 nan 0.000 0.491 34 K N -0.011 120.382 120.400 -0.012 0.000 2.577 34 K HA 0.185 4.505 4.320 0.000 0.000 0.210 34 K C 1.249 177.869 176.600 0.033 0.000 1.048 34 K CA -0.022 56.263 56.287 -0.004 0.000 1.188 34 K CB 0.060 32.556 32.500 -0.006 0.000 0.910 34 K HN 0.118 nan 8.250 nan 0.000 0.483 35 L N -1.934 119.322 121.223 0.054 0.000 2.678 35 L HA 0.043 4.383 4.340 0.000 0.000 0.211 35 L C 1.843 178.795 176.870 0.136 0.000 1.043 35 L CA -0.069 54.864 54.840 0.155 0.000 0.881 35 L CB -0.370 41.745 42.059 0.093 0.000 1.361 35 L HN 0.273 nan 8.230 nan 0.000 0.484 36 c N 0.754 119.386 118.600 0.054 0.000 2.396 36 c HA -0.236 4.334 4.570 0.000 0.000 0.277 36 c C 2.821 176.916 174.090 0.008 0.000 1.231 36 c CA 1.625 57.968 56.329 0.023 0.000 1.775 36 c CB -0.465 42.032 42.510 -0.021 0.000 2.036 36 c HN 0.578 nan 8.230 nan 0.000 0.484 37 A N -2.094 120.717 122.820 -0.015 0.000 2.044 37 A HA 0.068 4.388 4.320 0.000 0.000 0.213 37 A C 2.072 179.596 177.584 -0.101 0.000 1.169 37 A CA 1.535 53.547 52.037 -0.043 0.000 0.724 37 A CB -0.592 18.381 19.000 -0.046 0.000 0.840 37 A HN 0.540 nan 8.150 nan 0.000 0.463 38 T N -1.250 113.209 114.554 -0.158 0.000 3.169 38 T HA 0.189 4.540 4.350 0.000 0.000 0.250 38 T C -0.081 174.124 174.700 -0.826 0.000 1.111 38 T CA 0.754 62.586 62.100 -0.447 0.000 1.010 38 T CB -0.337 68.224 68.868 -0.513 0.000 0.984 38 T HN 0.597 nan 8.240 nan 0.000 0.537 39 Y N -0.539 119.774 120.300 0.023 0.000 2.978 39 Y HA 0.192 4.742 4.550 0.000 0.000 0.304 39 Y C 0.393 176.327 175.900 0.057 0.000 0.957 39 Y CA -1.116 57.010 58.100 0.044 0.000 1.204 39 Y CB 0.469 38.958 38.460 0.048 0.000 1.428 39 Y HN -0.117 nan 8.280 nan 0.000 0.584 40 K N 0.688 121.167 120.400 0.131 0.000 3.035 40 K HA -0.184 4.136 4.320 0.000 0.000 0.262 40 K C -0.549 176.134 176.600 0.138 0.000 1.024 40 K CA 0.683 57.035 56.287 0.108 0.000 0.748 40 K CB -2.248 30.304 32.500 0.087 0.000 1.247 40 K HN 0.473 nan 8.250 nan 0.000 0.482 41 L N 0.671 121.982 121.223 0.147 0.000 2.475 41 L HA 0.134 4.474 4.340 0.000 0.000 0.253 41 L C 1.040 177.953 176.870 0.071 0.000 1.137 41 L CA -0.556 54.362 54.840 0.129 0.000 1.058 41 L CB 0.381 42.507 42.059 0.111 0.000 1.382 41 L HN 0.204 nan 8.230 nan 0.000 0.416 42 c N -0.709 117.924 118.600 0.055 0.000 2.906 42 c HA 0.167 4.737 4.570 0.000 0.000 0.274 42 c C 0.767 174.677 174.090 -0.300 0.000 1.257 42 c CA -0.208 56.037 56.329 -0.140 0.000 1.695 42 c CB -1.139 41.215 42.510 -0.259 0.000 1.958 42 c HN 0.626 nan 8.230 nan 0.000 0.619 43 H N 0.378 119.472 119.070 0.041 0.000 3.108 43 H HA 0.229 4.786 4.556 0.000 0.000 0.329 43 H C -2.108 173.249 175.328 0.049 0.000 0.978 43 H CA -0.944 55.125 56.048 0.035 0.000 1.413 43 H CB 1.479 31.262 29.762 0.036 0.000 1.670 43 H HN -0.071 nan 8.280 nan 0.000 0.512 44 P HA -0.027 nan 4.420 nan 0.000 0.245 44 P C 0.409 177.784 177.300 0.126 0.000 1.212 44 P CA 0.399 63.566 63.100 0.112 0.000 0.774 44 P CB 0.723 32.463 31.700 0.067 0.000 0.999 45 E N 1.577 121.854 120.200 0.129 0.000 2.012 45 E HA -0.189 4.161 4.350 0.000 0.000 0.197 45 E C 1.791 178.464 176.600 0.122 0.000 1.007 45 E CA 1.350 57.816 56.400 0.111 0.000 0.816 45 E CB -1.063 28.689 29.700 0.088 0.000 0.762 45 E HN 0.416 nan 8.360 nan 0.000 0.451 46 E N -0.105 120.171 120.200 0.127 0.000 2.448 46 E HA -0.174 4.177 4.350 0.000 0.000 0.203 46 E C 0.772 177.465 176.600 0.155 0.000 1.046 46 E CA 0.542 57.018 56.400 0.127 0.000 0.871 46 E CB -0.130 29.651 29.700 0.135 0.000 0.790 46 E HN 0.243 nan 8.360 nan 0.000 0.545 47 L N -0.300 121.023 121.223 0.166 0.000 3.014 47 L HA 0.069 4.409 4.340 0.000 0.000 0.263 47 L C 1.499 178.490 176.870 0.202 0.000 1.207 47 L CA -0.163 54.791 54.840 0.190 0.000 1.017 47 L CB 0.931 43.092 42.059 0.170 0.000 1.360 47 L HN -0.080 nan 8.230 nan 0.000 0.560 48 V N -0.231 119.799 119.914 0.194 0.000 2.358 48 V HA -0.244 3.877 4.120 0.000 0.000 0.246 48 V C 2.262 178.528 176.094 0.286 0.000 1.047 48 V CA 1.385 63.833 62.300 0.246 0.000 1.035 48 V CB -0.179 31.768 31.823 0.207 0.000 0.658 48 V HN 0.364 nan 8.190 nan 0.000 0.452 49 L N -0.207 121.133 121.223 0.194 0.000 2.005 49 L HA -0.093 4.247 4.340 0.000 0.000 0.207 49 L C 2.288 179.260 176.870 0.170 0.000 1.072 49 L CA 1.762 56.693 54.840 0.151 0.000 0.744 49 L CB -1.249 40.866 42.059 0.093 0.000 0.895 49 L HN 0.204 nan 8.230 nan 0.000 0.433 50 L N -0.209 121.116 121.223 0.170 0.000 2.051 50 L HA -0.195 4.145 4.340 0.000 0.000 0.214 50 L C 2.317 179.262 176.870 0.125 0.000 1.076 50 L CA 2.149 57.087 54.840 0.163 0.000 0.758 50 L CB -1.605 40.595 42.059 0.234 0.000 0.890 50 L HN 0.432 nan 8.230 nan 0.000 0.433 51 G N -0.911 107.994 108.800 0.174 0.000 2.672 51 G HA2 -0.371 3.589 3.960 0.000 0.000 0.218 51 G HA3 -0.371 3.589 3.960 0.000 0.000 0.218 51 G C 1.273 176.194 174.900 0.035 0.000 1.238 51 G CA 1.312 46.496 45.100 0.141 0.000 0.791 51 G HN 0.554 nan 8.290 nan 0.000 0.606 52 H N 0.867 119.963 119.070 0.043 0.000 2.352 52 H HA -0.066 4.490 4.556 0.000 0.000 0.299 52 H C 2.947 178.252 175.328 -0.038 0.000 1.097 52 H CA 1.789 57.837 56.048 0.001 0.000 1.311 52 H CB -0.361 29.421 29.762 0.033 0.000 1.377 52 H HN 0.505 nan 8.280 nan 0.000 0.504 53 S N 0.036 115.800 115.700 0.106 0.000 2.461 53 S HA -0.185 4.285 4.470 0.000 0.000 0.249 53 S C 1.669 176.241 174.600 -0.046 0.000 1.012 53 S CA 1.602 59.820 58.200 0.031 0.000 0.982 53 S CB -0.363 62.861 63.200 0.040 0.000 0.764 53 S HN 0.419 nan 8.310 nan 0.000 0.506 54 L N -0.308 120.851 121.223 -0.106 0.000 2.685 54 L HA 0.416 4.756 4.340 0.000 0.000 0.235 54 L C 1.265 177.990 176.870 -0.242 0.000 1.070 54 L CA 0.233 54.939 54.840 -0.222 0.000 0.888 54 L CB -0.203 41.632 42.059 -0.372 0.000 1.203 54 L HN 0.469 nan 8.230 nan 0.000 0.499 55 G N 2.228 110.892 108.800 -0.226 0.000 2.623 55 G HA2 -0.230 3.730 3.960 0.000 0.000 0.281 55 G HA3 -0.230 3.730 3.960 0.000 0.000 0.281 55 G C -0.309 174.360 174.900 -0.385 0.000 1.087 55 G CA -0.422 44.522 45.100 -0.260 0.000 1.244 55 G HN 0.189 nan 8.290 nan 0.000 0.544 56 I N 3.260 123.488 120.570 -0.569 0.000 2.281 56 I HA 0.195 4.365 4.170 0.000 0.000 0.293 56 I C -1.499 173.959 176.117 -1.099 0.000 1.085 56 I CA -2.093 58.701 61.300 -0.844 0.000 1.257 56 I CB 1.200 38.505 38.000 -1.159 0.000 1.430 56 I HN 0.125 nan 8.210 nan 0.000 0.489 57 P HA -0.060 nan 4.420 nan 0.000 0.264 57 P C -0.966 176.044 177.300 -0.484 0.000 1.236 57 P CA 0.168 62.990 63.100 -0.464 0.000 0.811 57 P CB -0.058 31.486 31.700 -0.260 0.000 0.840 58 W N 2.777 123.988 121.300 -0.148 0.000 2.313 58 W HA 0.498 5.158 4.660 0.001 0.000 0.328 58 W C 0.601 177.061 176.519 -0.099 0.000 1.197 58 W CA -1.109 56.153 57.345 -0.138 0.000 1.235 58 W CB 0.930 30.376 29.460 -0.023 0.000 1.158 58 W HN 0.345 nan 8.180 nan 0.000 0.578 59 A N 4.464 127.363 122.820 0.132 0.000 2.354 59 A HA 0.558 4.878 4.320 0.000 0.000 0.269 59 A C -1.991 175.802 177.584 0.348 0.000 1.109 59 A CA -1.224 50.893 52.037 0.134 0.000 0.800 59 A CB -0.182 18.804 19.000 -0.022 0.000 1.045 59 A HN 0.419 nan 8.150 nan 0.000 0.489 60 P HA 0.575 nan 4.420 nan 0.000 0.283 60 P C -1.154 176.281 177.300 0.225 0.000 1.271 60 P CA -0.442 62.797 63.100 0.231 0.000 0.841 60 P CB 1.579 33.374 31.700 0.159 0.000 1.122 61 L N 0.680 121.978 121.223 0.124 0.000 2.399 61 L HA 0.269 4.609 4.340 0.000 0.000 0.266 61 L C 0.088 176.969 176.870 0.019 0.000 1.516 61 L CA 0.486 55.355 54.840 0.047 0.000 0.715 61 L CB -0.025 41.962 42.059 -0.120 0.000 0.933 61 L HN 0.350 nan 8.230 nan 0.000 0.524 62 S N -1.452 114.274 115.700 0.044 0.000 2.749 62 S HA 0.259 4.729 4.470 0.000 0.000 0.246 62 S C 1.199 175.820 174.600 0.035 0.000 1.023 62 S CA 0.344 58.564 58.200 0.034 0.000 1.012 62 S CB 0.366 63.590 63.200 0.041 0.000 0.942 62 S HN 0.486 nan 8.310 nan 0.000 0.531 63 S N -0.129 115.595 115.700 0.040 0.000 2.558 63 S HA 0.068 4.539 4.470 0.000 0.000 0.217 63 S C 1.276 175.896 174.600 0.033 0.000 0.975 63 S CA 0.268 58.491 58.200 0.037 0.000 0.912 63 S CB -0.042 63.184 63.200 0.043 0.000 0.776 63 S HN 0.765 nan 8.310 nan 0.000 0.526 64 c N 0.682 119.300 118.600 0.031 0.000 2.341 64 c HA 0.236 4.806 4.570 0.000 0.000 0.372 64 c C -0.610 173.501 174.090 0.035 0.000 1.430 64 c CA -0.142 56.207 56.329 0.033 0.000 2.316 64 c CB -1.574 40.955 42.510 0.033 0.000 2.416 64 c HN 0.288 nan 8.230 nan 0.000 0.583 65 P HA -0.177 nan 4.420 nan 0.000 0.230 65 P C 0.818 178.141 177.300 0.038 0.000 1.150 65 P CA 2.249 65.364 63.100 0.024 0.000 0.933 65 P CB -0.062 31.645 31.700 0.011 0.000 0.785 66 S N -3.977 111.745 115.700 0.037 0.000 2.824 66 S HA 0.007 4.478 4.470 0.000 0.000 0.216 66 S C 0.849 175.471 174.600 0.036 0.000 0.755 66 S CA -0.415 57.814 58.200 0.049 0.000 1.122 66 S CB -0.805 62.419 63.200 0.040 0.000 1.416 66 S HN 0.167 nan 8.310 nan 0.000 0.522 67 Q N 1.301 121.120 119.800 0.031 0.000 2.449 67 Q HA 0.013 4.353 4.340 0.000 0.000 0.214 67 Q C 0.682 176.694 176.000 0.021 0.000 0.986 67 Q CA 1.424 57.241 55.803 0.024 0.000 0.893 67 Q CB 0.024 28.777 28.738 0.024 0.000 0.940 67 Q HN 0.684 nan 8.270 nan 0.000 0.477 68 A N -1.212 121.623 122.820 0.025 0.000 5.432 68 A HA 0.327 4.647 4.320 0.000 0.000 0.181 68 A C -1.460 176.138 177.584 0.024 0.000 0.940 68 A CA -0.424 51.626 52.037 0.021 0.000 0.828 68 A CB -0.121 18.887 19.000 0.013 0.000 2.058 68 A HN 0.155 nan 8.150 nan 0.000 1.020 69 L N -0.292 120.940 121.223 0.014 0.000 3.025 69 L HA 0.492 4.832 4.340 0.000 0.000 0.307 69 L C -0.530 176.339 176.870 -0.002 0.000 1.303 69 L CA -0.026 54.818 54.840 0.007 0.000 0.817 69 L CB 1.269 43.331 42.059 0.005 0.000 1.227 69 L HN 0.415 nan 8.230 nan 0.000 0.571 70 Q N 0.716 120.516 119.800 -0.001 0.000 2.341 70 Q HA 0.454 4.794 4.340 0.000 0.000 0.268 70 Q C 0.269 176.265 176.000 -0.006 0.000 1.013 70 Q CA -0.504 55.294 55.803 -0.008 0.000 0.798 70 Q CB 2.104 30.836 28.738 -0.011 0.000 1.253 70 Q HN 0.088 nan 8.270 nan 0.000 0.457 71 L N 1.397 122.611 121.223 -0.014 0.000 1.829 71 L HA 0.198 4.539 4.340 0.000 0.000 0.232 71 L C 0.665 177.526 176.870 -0.016 0.000 1.087 71 L CA 1.495 56.326 54.840 -0.014 0.000 0.988 71 L CB -1.661 40.378 42.059 -0.034 0.000 0.943 71 L HN 0.787 nan 8.230 nan 0.000 0.499 72 A N -0.817 121.981 122.820 -0.037 0.000 2.657 72 A HA 0.146 4.466 4.320 0.000 0.000 0.224 72 A C 1.593 179.161 177.584 -0.026 0.000 1.315 72 A CA 1.479 53.488 52.037 -0.046 0.000 1.165 72 A CB -1.163 17.795 19.000 -0.071 0.000 1.042 72 A HN 1.348 nan 8.150 nan 0.000 0.504 73 G N -0.908 107.877 108.800 -0.024 0.000 2.530 73 G HA2 -0.466 3.494 3.960 0.000 0.000 0.247 73 G HA3 -0.466 3.494 3.960 0.000 0.000 0.247 73 G C 1.888 176.802 174.900 0.023 0.000 1.067 73 G CA 1.876 46.974 45.100 -0.003 0.000 0.650 73 G HN 2.302 nan 8.290 nan 0.000 0.531 74 c N 0.700 119.314 118.600 0.024 0.000 2.631 74 c HA 0.412 4.982 4.570 0.000 0.000 0.283 74 c C 2.867 176.998 174.090 0.069 0.000 1.295 74 c CA 1.591 57.946 56.329 0.043 0.000 1.697 74 c CB -1.309 41.221 42.510 0.033 0.000 2.128 74 c HN 0.538 nan 8.230 nan 0.000 0.503 75 L N 1.366 122.627 121.223 0.063 0.000 2.089 75 L HA -0.176 4.164 4.340 0.000 0.000 0.213 75 L C 2.988 179.938 176.870 0.133 0.000 1.079 75 L CA 2.005 56.905 54.840 0.101 0.000 0.758 75 L CB -1.093 41.008 42.059 0.071 0.000 0.891 75 L HN 0.572 nan 8.230 nan 0.000 0.433 76 S N -0.694 115.055 115.700 0.083 0.000 2.359 76 S HA -0.314 4.156 4.470 0.000 0.000 0.222 76 S C 1.972 176.673 174.600 0.168 0.000 1.038 76 S CA 1.945 60.199 58.200 0.090 0.000 1.051 76 S CB -0.157 63.064 63.200 0.035 0.000 0.944 76 S HN 0.432 nan 8.310 nan 0.000 0.433 77 Q N -0.091 119.794 119.800 0.142 0.000 1.975 77 Q HA -0.163 4.177 4.340 0.000 0.000 0.205 77 Q C 2.031 178.177 176.000 0.245 0.000 0.990 77 Q CA 1.736 57.641 55.803 0.170 0.000 0.845 77 Q CB -0.454 28.359 28.738 0.126 0.000 0.913 77 Q HN 0.477 nan 8.270 nan 0.000 0.420 78 L N 1.184 122.535 121.223 0.213 0.000 2.158 78 L HA -0.398 3.942 4.340 0.000 0.000 0.249 78 L C 2.270 179.330 176.870 0.317 0.000 1.097 78 L CA 2.791 57.782 54.840 0.252 0.000 0.844 78 L CB -1.535 40.614 42.059 0.149 0.000 0.940 78 L HN 0.598 nan 8.230 nan 0.000 0.436 79 H N -0.543 118.617 119.070 0.149 0.000 2.211 79 H HA -0.293 4.263 4.556 0.000 0.000 0.256 79 H C 2.028 177.475 175.328 0.199 0.000 1.157 79 H CA 2.875 59.019 56.048 0.159 0.000 1.270 79 H CB -0.788 29.096 29.762 0.204 0.000 1.531 79 H HN 0.610 nan 8.280 nan 0.000 0.580 80 S N 0.075 116.130 115.700 0.591 0.000 2.359 80 S HA -0.144 4.326 4.470 0.000 0.000 0.224 80 S C 2.355 177.110 174.600 0.257 0.000 1.035 80 S CA 1.214 59.684 58.200 0.451 0.000 1.018 80 S CB -1.010 62.359 63.200 0.282 0.000 0.876 80 S HN 0.802 nan 8.310 nan 0.000 0.448 81 G N 3.425 112.355 108.800 0.216 0.000 2.672 81 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 81 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 81 G C 1.236 176.054 174.900 -0.136 0.000 1.238 81 G CA 1.243 46.360 45.100 0.028 0.000 0.791 81 G HN 0.322 nan 8.290 nan 0.000 0.606 82 L N -0.144 121.083 121.223 0.007 0.000 1.997 82 L HA -0.200 4.140 4.340 0.000 0.000 0.227 82 L C 2.623 179.467 176.870 -0.043 0.000 1.087 82 L CA 2.324 57.160 54.840 -0.006 0.000 0.797 82 L CB -1.687 40.350 42.059 -0.037 0.000 0.902 82 L HN 0.309 nan 8.230 nan 0.000 0.441 83 F N 0.073 119.906 119.950 -0.196 0.000 2.120 83 F HA -0.286 4.241 4.527 0.000 0.000 0.300 83 F C 2.379 178.117 175.800 -0.102 0.000 1.095 83 F CA 1.602 59.511 58.000 -0.151 0.000 1.249 83 F CB -0.282 38.664 39.000 -0.090 0.000 0.995 83 F HN 0.075 nan 8.300 nan 0.000 0.480 84 L N -0.083 121.080 121.223 -0.100 0.000 1.961 84 L HA -0.236 4.105 4.340 0.000 0.000 0.210 84 L C 2.126 178.825 176.870 -0.283 0.000 1.072 84 L CA 2.018 56.724 54.840 -0.224 0.000 0.749 84 L CB -1.732 40.187 42.059 -0.234 0.000 0.889 84 L HN 0.194 nan 8.230 nan 0.000 0.432 85 Y N 0.413 120.599 120.300 -0.190 0.000 2.139 85 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 85 Y C 2.955 178.736 175.900 -0.199 0.000 1.179 85 Y CA 2.063 60.063 58.100 -0.167 0.000 1.161 85 Y CB -0.861 37.489 38.460 -0.184 0.000 0.970 85 Y HN 0.471 nan 8.280 nan 0.000 0.511 86 Q N -0.591 119.143 119.800 -0.109 0.000 2.181 86 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 86 Q C 2.337 178.184 176.000 -0.256 0.000 0.980 86 Q CA 1.440 57.130 55.803 -0.187 0.000 0.862 86 Q CB -0.452 28.129 28.738 -0.262 0.000 0.905 86 Q HN 0.561 nan 8.270 nan 0.000 0.429 87 G N -0.188 108.404 108.800 -0.347 0.000 2.551 87 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 87 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 87 G C 1.270 176.062 174.900 -0.181 0.000 1.137 87 G CA 0.001 44.918 45.100 -0.306 0.000 0.798 87 G HN 0.231 nan 8.290 nan 0.000 0.536 88 L N -0.049 121.090 121.223 -0.140 0.000 2.044 88 L HA 0.107 4.447 4.340 0.000 0.000 0.205 88 L C 2.747 179.507 176.870 -0.182 0.000 1.075 88 L CA 0.498 55.273 54.840 -0.107 0.000 0.747 88 L CB -0.414 41.638 42.059 -0.012 0.000 0.903 88 L HN 0.129 nan 8.230 nan 0.000 0.435 89 L N -0.468 120.676 121.223 -0.133 0.000 2.131 89 L HA -0.228 4.113 4.340 0.000 0.000 0.210 89 L C 2.666 179.433 176.870 -0.171 0.000 1.092 89 L CA 1.075 55.821 54.840 -0.156 0.000 0.759 89 L CB -0.447 41.549 42.059 -0.104 0.000 0.903 89 L HN 0.346 nan 8.230 nan 0.000 0.435 90 Q N 0.297 120.005 119.800 -0.153 0.000 2.020 90 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 90 Q C 2.147 178.064 176.000 -0.139 0.000 0.982 90 Q CA 1.904 57.627 55.803 -0.133 0.000 0.838 90 Q CB -0.141 28.518 28.738 -0.131 0.000 0.899 90 Q HN 0.493 nan 8.270 nan 0.000 0.423 91 A N 0.036 122.764 122.820 -0.153 0.000 2.239 91 A HA -0.004 4.316 4.320 0.000 0.000 0.209 91 A C 1.701 179.131 177.584 -0.258 0.000 1.171 91 A CA 0.318 52.283 52.037 -0.119 0.000 0.768 91 A CB -0.343 18.651 19.000 -0.011 0.000 0.790 91 A HN 0.474 nan 8.150 nan 0.000 0.478 92 L N -0.810 120.190 121.223 -0.372 0.000 2.395 92 L HA -0.020 4.321 4.340 0.000 0.000 0.218 92 L C 0.175 176.901 176.870 -0.241 0.000 1.130 92 L CA 0.493 55.047 54.840 -0.476 0.000 0.826 92 L CB -0.322 41.489 42.059 -0.414 0.000 0.941 92 L HN 0.455 nan 8.230 nan 0.000 0.451 93 E N -0.154 119.952 120.200 -0.156 0.000 2.297 93 E HA -0.255 4.095 4.350 0.000 0.000 0.228 93 E C 1.098 177.650 176.600 -0.079 0.000 1.213 93 E CA 0.752 57.098 56.400 -0.090 0.000 0.712 93 E CB -2.191 27.476 29.700 -0.055 0.000 1.202 93 E HN 0.656 nan 8.360 nan 0.000 0.376 94 G N -0.317 108.430 108.800 -0.088 0.000 2.205 94 G HA2 -0.459 3.502 3.960 0.000 0.000 0.269 94 G HA3 -0.459 3.502 3.960 0.000 0.000 0.269 94 G C 1.089 175.953 174.900 -0.060 0.000 0.977 94 G CA 1.034 46.096 45.100 -0.064 0.000 0.652 94 G HN 0.560 nan 8.290 nan 0.000 0.539 95 I N -1.587 118.932 120.570 -0.085 0.000 4.853 95 I HA -0.372 3.799 4.170 0.000 0.000 0.040 95 I C 1.000 177.094 176.117 -0.040 0.000 0.633 95 I CA 2.711 63.961 61.300 -0.084 0.000 0.423 95 I CB -1.514 36.434 38.000 -0.086 0.000 0.450 95 I HN 1.619 nan 8.210 nan 0.000 0.152 96 S N -0.096 115.604 115.700 -0.000 0.000 2.537 96 S HA 0.571 5.042 4.470 0.000 0.000 0.270 96 S C -2.154 172.470 174.600 0.041 0.000 1.142 96 S CA -0.833 57.393 58.200 0.043 0.000 0.870 96 S CB 2.441 65.715 63.200 0.123 0.000 1.112 96 S HN 0.049 nan 8.310 nan 0.000 0.466 97 P HA -0.214 nan 4.420 nan 0.000 0.222 97 P C 0.980 178.295 177.300 0.024 0.000 1.155 97 P CA 1.872 64.987 63.100 0.024 0.000 0.890 97 P CB 0.029 31.743 31.700 0.024 0.000 0.790 98 E N -1.754 118.468 120.200 0.038 0.000 2.347 98 E HA -0.063 4.287 4.350 0.000 0.000 0.196 98 E C 1.791 178.404 176.600 0.022 0.000 1.008 98 E CA 0.535 56.948 56.400 0.021 0.000 0.852 98 E CB -0.227 29.478 29.700 0.009 0.000 0.783 98 E HN 0.305 nan 8.360 nan 0.000 0.505 99 L N -0.770 120.477 121.223 0.040 0.000 2.296 99 L HA 0.147 4.487 4.340 0.000 0.000 0.193 99 L C 2.341 179.212 176.870 0.002 0.000 1.123 99 L CA 0.615 55.472 54.840 0.028 0.000 0.805 99 L CB -0.966 41.122 42.059 0.049 0.000 1.004 99 L HN 0.206 nan 8.230 nan 0.000 0.478 100 G N 1.370 110.167 108.800 -0.005 0.000 3.336 100 G HA2 -0.366 3.594 3.960 0.000 0.000 0.378 100 G HA3 -0.366 3.594 3.960 0.000 0.000 0.378 100 G C -0.651 174.238 174.900 -0.020 0.000 2.092 100 G CA 1.740 46.830 45.100 -0.016 0.000 2.370 100 G HN 0.328 nan 8.290 nan 0.000 0.944 101 P HA -0.064 nan 4.420 nan 0.000 0.214 101 P C 1.969 179.257 177.300 -0.021 0.000 1.162 101 P CA 2.730 65.820 63.100 -0.017 0.000 0.874 101 P CB -0.729 30.963 31.700 -0.013 0.000 0.784 102 T N 0.958 115.500 114.554 -0.019 0.000 2.685 102 T HA -0.197 4.153 4.350 0.000 0.000 0.268 102 T C 1.901 176.582 174.700 -0.032 0.000 1.034 102 T CA 1.473 63.559 62.100 -0.024 0.000 1.149 102 T CB -1.088 67.768 68.868 -0.020 0.000 0.860 102 T HN 0.024 nan 8.240 nan 0.000 0.449 103 L N 0.951 122.154 121.223 -0.034 0.000 2.156 103 L HA 0.089 4.429 4.340 0.000 0.000 0.208 103 L C 1.895 178.736 176.870 -0.048 0.000 1.095 103 L CA 1.703 56.515 54.840 -0.048 0.000 0.770 103 L CB -0.432 41.592 42.059 -0.058 0.000 0.914 103 L HN 0.068 nan 8.230 nan 0.000 0.439 104 D N -1.761 118.615 120.400 -0.039 0.000 2.234 104 D HA -0.168 4.472 4.640 0.000 0.000 0.205 104 D C 2.200 178.481 176.300 -0.032 0.000 0.962 104 D CA 1.245 55.223 54.000 -0.036 0.000 0.855 104 D CB 0.199 40.981 40.800 -0.030 0.000 0.951 104 D HN 0.519 nan 8.370 nan 0.000 0.500 105 T N -0.857 113.679 114.554 -0.029 0.000 2.737 105 T HA -0.182 4.168 4.350 0.000 0.000 0.265 105 T C 2.015 176.697 174.700 -0.030 0.000 1.038 105 T CA 0.984 63.069 62.100 -0.027 0.000 1.144 105 T CB -0.522 68.331 68.868 -0.025 0.000 0.866 105 T HN 0.140 nan 8.240 nan 0.000 0.434 106 L N 1.029 122.230 121.223 -0.037 0.000 2.012 106 L HA -0.111 4.229 4.340 0.000 0.000 0.210 106 L C 2.955 179.803 176.870 -0.038 0.000 1.073 106 L CA 2.033 56.847 54.840 -0.042 0.000 0.748 106 L CB -0.717 41.309 42.059 -0.054 0.000 0.891 106 L HN 0.379 nan 8.230 nan 0.000 0.431 107 Q N -0.703 119.070 119.800 -0.044 0.000 2.112 107 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 107 Q C 2.322 178.304 176.000 -0.030 0.000 0.987 107 Q CA 2.194 57.969 55.803 -0.046 0.000 0.858 107 Q CB -0.368 28.338 28.738 -0.054 0.000 0.905 107 Q HN 0.558 nan 8.270 nan 0.000 0.420 108 L N 0.360 121.570 121.223 -0.022 0.000 2.056 108 L HA -0.192 4.148 4.340 0.000 0.000 0.207 108 L C 1.978 178.853 176.870 0.007 0.000 1.078 108 L CA 0.884 55.719 54.840 -0.008 0.000 0.749 108 L CB -0.245 41.809 42.059 -0.008 0.000 0.901 108 L HN 0.169 nan 8.230 nan 0.000 0.433 109 D N -0.559 119.841 120.400 0.001 0.000 2.097 109 D HA -0.138 4.502 4.640 0.000 0.000 0.197 109 D C 2.352 178.680 176.300 0.046 0.000 0.984 109 D CA 1.017 55.022 54.000 0.009 0.000 0.826 109 D CB -0.076 40.713 40.800 -0.018 0.000 0.973 109 D HN 0.013 nan 8.370 nan 0.000 0.460 110 V N 1.573 121.511 119.914 0.040 0.000 2.324 110 V HA -0.309 3.811 4.120 0.000 0.000 0.250 110 V C 2.534 178.693 176.094 0.108 0.000 1.060 110 V CA 1.975 64.330 62.300 0.092 0.000 1.042 110 V CB -0.762 31.085 31.823 0.040 0.000 0.650 110 V HN 0.203 nan 8.190 nan 0.000 0.450 111 A N -0.596 122.254 122.820 0.050 0.000 1.948 111 A HA -0.307 4.014 4.320 0.000 0.000 0.220 111 A C 1.952 179.586 177.584 0.084 0.000 1.177 111 A CA 2.388 54.452 52.037 0.044 0.000 0.636 111 A CB -0.562 18.449 19.000 0.018 0.000 0.815 111 A HN 0.584 nan 8.150 nan 0.000 0.449 112 D N -2.102 118.362 120.400 0.106 0.000 2.271 112 D HA 0.028 4.668 4.640 0.000 0.000 0.206 112 D C 1.439 177.865 176.300 0.210 0.000 0.967 112 D CA 0.422 54.498 54.000 0.125 0.000 0.867 112 D CB -0.231 40.624 40.800 0.091 0.000 0.960 112 D HN 0.373 nan 8.370 nan 0.000 0.509 113 F N 1.767 121.740 119.950 0.038 0.000 2.206 113 F HA 0.089 4.616 4.527 0.000 0.000 0.298 113 F C 2.071 177.916 175.800 0.075 0.000 1.090 113 F CA 0.697 58.726 58.000 0.048 0.000 1.323 113 F CB -0.589 38.440 39.000 0.048 0.000 1.028 113 F HN -0.086 nan 8.300 nan 0.000 0.492 114 A N -0.182 122.715 122.820 0.127 0.000 1.865 114 A HA -0.230 4.090 4.320 0.000 0.000 0.217 114 A C 2.181 179.803 177.584 0.064 0.000 1.191 114 A CA 2.738 54.745 52.037 -0.050 0.000 0.623 114 A CB -1.546 17.430 19.000 -0.039 0.000 0.826 114 A HN 0.453 nan 8.150 nan 0.000 0.444 115 T N -4.499 110.140 114.554 0.142 0.000 3.113 115 T HA 0.012 4.362 4.350 0.000 0.000 0.256 115 T C 1.454 176.319 174.700 0.276 0.000 1.131 115 T CA 1.436 63.678 62.100 0.236 0.000 1.074 115 T CB -0.422 68.555 68.868 0.182 0.000 0.944 115 T HN 0.240 nan 8.240 nan 0.000 0.516 116 T N 1.877 116.570 114.554 0.232 0.000 3.007 116 T HA 0.125 4.475 4.350 0.000 0.000 0.270 116 T C 1.454 176.349 174.700 0.326 0.000 1.107 116 T CA 0.467 62.715 62.100 0.247 0.000 1.118 116 T CB -0.214 68.786 68.868 0.220 0.000 0.889 116 T HN 0.285 nan 8.240 nan 0.000 0.506 117 I N -0.509 120.242 120.570 0.303 0.000 2.522 117 I HA 0.042 4.212 4.170 0.000 0.000 0.240 117 I C 2.164 178.515 176.117 0.391 0.000 1.078 117 I CA 0.447 61.964 61.300 0.362 0.000 1.422 117 I CB -1.321 36.803 38.000 0.207 0.000 1.188 117 I HN 0.446 nan 8.210 nan 0.000 0.442 118 W N 2.437 123.890 121.300 0.254 0.000 2.290 118 W HA -0.310 4.350 4.660 0.000 0.000 0.311 118 W C 2.324 178.898 176.519 0.092 0.000 1.238 118 W CA 1.905 59.354 57.345 0.173 0.000 1.255 118 W CB -0.059 29.523 29.460 0.204 0.000 1.145 118 W HN 0.343 nan 8.180 nan 0.000 0.506 119 Q N -0.276 119.697 119.800 0.288 0.000 1.965 119 Q HA -0.306 4.034 4.340 0.000 0.000 0.200 119 Q C 2.171 178.176 176.000 0.007 0.000 0.981 119 Q CA 1.817 57.688 55.803 0.112 0.000 0.834 119 Q CB -0.823 28.021 28.738 0.177 0.000 0.900 119 Q HN 0.076 nan 8.270 nan 0.000 0.426 120 Q N 0.612 120.465 119.800 0.087 0.000 2.250 120 Q HA -0.235 4.105 4.340 0.000 0.000 0.215 120 Q C 1.752 177.634 176.000 -0.197 0.000 1.002 120 Q CA 1.988 57.734 55.803 -0.095 0.000 0.910 120 Q CB -0.204 28.380 28.738 -0.258 0.000 0.939 120 Q HN 0.384 nan 8.270 nan 0.000 0.416 121 M N -0.952 118.543 119.600 -0.176 0.000 2.200 121 M HA -0.127 4.354 4.480 0.000 0.000 0.265 121 M C 1.849 177.944 176.300 -0.341 0.000 1.066 121 M CA 1.665 56.804 55.300 -0.269 0.000 1.127 121 M CB -0.178 32.233 32.600 -0.315 0.000 1.379 121 M HN 0.235 nan 8.290 nan 0.000 0.420 122 E N 0.441 120.408 120.200 -0.389 0.000 2.106 122 E HA -0.160 4.190 4.350 0.000 0.000 0.192 122 E C 1.297 177.780 176.600 -0.195 0.000 0.984 122 E CA 0.862 57.068 56.400 -0.323 0.000 0.806 122 E CB -0.079 29.446 29.700 -0.291 0.000 0.750 122 E HN 0.511 nan 8.360 nan 0.000 0.458 123 E N 0.066 120.173 120.200 -0.155 0.000 2.505 123 E HA -0.061 4.289 4.350 0.000 0.000 0.197 123 E C 0.384 176.905 176.600 -0.132 0.000 1.111 123 E CA 0.106 56.436 56.400 -0.117 0.000 0.887 123 E CB 0.343 29.989 29.700 -0.090 0.000 0.913 123 E HN 0.122 nan 8.360 nan 0.000 0.517 124 L N -1.386 119.742 121.223 -0.158 0.000 3.386 124 L HA 0.208 4.548 4.340 0.000 0.000 0.307 124 L C 1.256 178.041 176.870 -0.142 0.000 1.235 124 L CA 0.719 55.470 54.840 -0.147 0.000 1.056 124 L CB 0.515 42.472 42.059 -0.170 0.000 1.453 124 L HN 0.250 nan 8.230 nan 0.000 0.615 125 G N 1.394 110.100 108.800 -0.156 0.000 2.304 125 G HA2 -0.396 3.565 3.960 0.000 0.000 0.252 125 G HA3 -0.396 3.565 3.960 0.000 0.000 0.252 125 G C 1.104 175.900 174.900 -0.174 0.000 1.014 125 G CA 0.719 45.731 45.100 -0.147 0.000 0.619 125 G HN 0.351 nan 8.290 nan 0.000 0.525 126 M N 0.465 119.954 119.600 -0.186 0.000 2.700 126 M HA 0.528 5.008 4.480 0.000 0.000 0.249 126 M C 1.258 177.403 176.300 -0.260 0.000 1.082 126 M CA 1.242 56.432 55.300 -0.184 0.000 1.077 126 M CB -0.505 32.002 32.600 -0.155 0.000 1.477 126 M HN 0.933 nan 8.290 nan 0.000 0.529 127 A N 3.190 125.783 122.820 -0.379 0.000 2.396 127 A HA 0.498 4.819 4.320 0.000 0.000 0.279 127 A C -2.018 175.310 177.584 -0.427 0.000 1.165 127 A CA -1.295 50.364 52.037 -0.630 0.000 0.824 127 A CB -0.716 17.721 19.000 -0.938 0.000 1.100 127 A HN 0.219 nan 8.150 nan 0.000 0.516 128 P HA -0.128 nan 4.420 nan 0.000 0.270 128 P C 1.011 178.243 177.300 -0.112 0.000 1.167 128 P CA 1.135 64.159 63.100 -0.128 0.000 0.759 128 P CB 0.472 32.178 31.700 0.009 0.000 0.777 129 A N 3.975 126.771 122.820 -0.039 0.000 1.968 129 A HA -0.029 4.291 4.320 0.000 0.000 0.217 129 A C 0.866 178.506 177.584 0.094 0.000 1.169 129 A CA 1.058 53.093 52.037 -0.003 0.000 0.638 129 A CB -0.400 18.597 19.000 -0.005 0.000 0.812 129 A HN 0.464 nan 8.150 nan 0.000 0.446 130 L N 0.904 122.193 121.223 0.110 0.000 2.255 130 L HA 0.345 4.685 4.340 0.000 0.000 0.289 130 L C -0.017 176.964 176.870 0.185 0.000 1.046 130 L CA -0.264 54.646 54.840 0.117 0.000 0.816 130 L CB 0.268 42.358 42.059 0.052 0.000 1.197 130 L HN 0.430 nan 8.230 nan 0.000 0.427 131 Q N 6.652 126.533 119.800 0.136 0.000 2.344 131 Q HA 0.314 4.654 4.340 0.000 0.000 0.253 131 Q C -2.086 173.734 176.000 -0.301 0.000 1.050 131 Q CA -0.982 54.743 55.803 -0.131 0.000 0.912 131 Q CB 0.597 29.214 28.738 -0.201 0.000 1.258 131 Q HN 0.391 nan 8.270 nan 0.000 0.443 132 P HA -0.054 nan 4.420 nan 0.000 0.268 132 P C -0.327 176.755 177.300 -0.363 0.000 1.189 132 P CA 0.298 63.168 63.100 -0.384 0.000 0.771 132 P CB 0.527 31.887 31.700 -0.567 0.000 0.822 133 T N -3.104 111.373 114.554 -0.128 0.000 3.337 133 T HA 0.193 4.543 4.350 0.000 0.000 0.299 133 T C 0.390 175.190 174.700 0.165 0.000 0.998 133 T CA -0.439 61.707 62.100 0.075 0.000 0.948 133 T CB 0.017 68.917 68.868 0.053 0.000 1.170 133 T HN 0.296 nan 8.240 nan 0.000 0.508 134 Q N 1.109 120.996 119.800 0.145 0.000 2.414 134 Q HA 0.650 4.990 4.340 0.000 0.000 0.206 134 Q C 0.232 176.340 176.000 0.180 0.000 1.058 134 Q CA 0.969 56.849 55.803 0.128 0.000 1.025 134 Q CB 0.487 29.264 28.738 0.066 0.000 1.196 134 Q HN 0.758 nan 8.270 nan 0.000 0.586 135 G N -0.761 108.090 108.800 0.086 0.000 2.249 135 G HA2 0.425 4.385 3.960 0.000 0.000 0.252 135 G HA3 0.425 4.385 3.960 0.000 0.000 0.252 135 G C -1.683 173.220 174.900 0.005 0.000 1.697 135 G CA -0.329 44.795 45.100 0.040 0.000 0.916 135 G HN 0.659 nan 8.290 nan 0.000 0.725 136 A N 3.875 126.685 122.820 -0.017 0.000 2.690 136 A HA 0.664 4.984 4.320 0.000 0.000 0.342 136 A C 0.582 178.136 177.584 -0.049 0.000 1.410 136 A CA -0.437 51.581 52.037 -0.031 0.000 0.958 136 A CB 0.022 19.000 19.000 -0.036 0.000 1.153 136 A HN 0.629 nan 8.150 nan 0.000 0.497 137 M N 2.564 122.143 119.600 -0.035 0.000 2.200 137 M HA 0.279 4.760 4.480 0.000 0.000 0.355 137 M C -1.963 174.326 176.300 -0.018 0.000 1.283 137 M CA -2.290 52.997 55.300 -0.020 0.000 1.124 137 M CB -0.160 32.439 32.600 -0.003 0.000 1.625 137 M HN 0.327 nan 8.290 nan 0.000 0.463 138 P HA 0.167 nan 4.420 nan 0.000 0.272 138 P C 0.310 177.546 177.300 -0.106 0.000 1.248 138 P CA -0.168 62.833 63.100 -0.164 0.000 0.799 138 P CB 0.296 31.755 31.700 -0.401 0.000 0.997 139 A N 0.886 123.554 122.820 -0.252 0.000 1.830 139 A HA -0.077 4.243 4.320 0.000 0.000 0.214 139 A C 0.496 178.081 177.584 0.002 0.000 1.218 139 A CA 1.339 53.290 52.037 -0.142 0.000 0.628 139 A CB -1.726 17.169 19.000 -0.174 0.000 0.860 139 A HN 0.594 nan 8.150 nan 0.000 0.454 140 F N -2.089 117.833 119.950 -0.047 0.000 2.969 140 F HA -0.221 4.306 4.527 0.000 0.000 0.273 140 F C 1.449 177.231 175.800 -0.029 0.000 0.986 140 F CA 0.181 58.154 58.000 -0.045 0.000 0.926 140 F CB -1.986 36.975 39.000 -0.066 0.000 0.887 140 F HN 0.401 nan 8.300 nan 0.000 0.816 141 A N 0.061 122.929 122.820 0.080 0.000 1.841 141 A HA 0.043 4.363 4.320 0.000 0.000 0.214 141 A C 1.713 179.338 177.584 0.069 0.000 1.195 141 A CA 1.224 53.297 52.037 0.060 0.000 0.611 141 A CB -0.590 18.428 19.000 0.029 0.000 0.835 141 A HN 0.789 nan 8.150 nan 0.000 0.443 142 S N -1.146 114.601 115.700 0.078 0.000 2.589 142 S HA 0.444 4.914 4.470 0.000 0.000 0.265 142 S C 1.287 175.939 174.600 0.086 0.000 1.342 142 S CA 0.171 58.424 58.200 0.088 0.000 1.005 142 S CB 1.082 64.354 63.200 0.120 0.000 0.909 142 S HN 1.156 nan 8.310 nan 0.000 0.555 143 A N 1.934 124.801 122.820 0.078 0.000 1.865 143 A HA -0.024 4.296 4.320 0.000 0.000 0.217 143 A C 1.953 179.544 177.584 0.013 0.000 1.191 143 A CA 1.864 53.925 52.037 0.039 0.000 0.623 143 A CB -1.366 17.667 19.000 0.054 0.000 0.826 143 A HN 1.089 nan 8.150 nan 0.000 0.444 144 F N 0.761 120.684 119.950 -0.046 0.000 2.171 144 F HA -0.201 4.327 4.527 0.000 0.000 0.300 144 F C 2.454 178.249 175.800 -0.009 0.000 1.090 144 F CA 2.114 60.083 58.000 -0.052 0.000 1.293 144 F CB -0.297 38.692 39.000 -0.017 0.000 1.013 144 F HN 0.341 nan 8.300 nan 0.000 0.486 145 Q N 0.170 120.007 119.800 0.061 0.000 2.020 145 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 145 Q C 2.320 178.340 176.000 0.032 0.000 0.982 145 Q CA 2.018 57.840 55.803 0.033 0.000 0.838 145 Q CB -0.289 28.527 28.738 0.131 0.000 0.899 145 Q HN 0.465 nan 8.270 nan 0.000 0.423 146 R N 0.369 120.893 120.500 0.040 0.000 2.081 146 R HA -0.097 4.243 4.340 0.000 0.000 0.235 146 R C 2.298 178.472 176.300 -0.210 0.000 1.131 146 R CA 1.069 57.133 56.100 -0.060 0.000 0.960 146 R CB -0.263 29.989 30.300 -0.080 0.000 0.856 146 R HN 0.068 nan 8.270 nan 0.000 0.436 147 R N 0.698 121.001 120.500 -0.327 0.000 2.113 147 R HA -0.180 4.160 4.340 0.000 0.000 0.244 147 R C 2.270 178.337 176.300 -0.389 0.000 1.142 147 R CA 2.129 57.945 56.100 -0.474 0.000 0.953 147 R CB -0.499 29.380 30.300 -0.703 0.000 0.860 147 R HN 0.312 nan 8.270 nan 0.000 0.438 148 A N -0.627 121.883 122.820 -0.517 0.000 1.850 148 A HA 0.097 4.418 4.320 0.000 0.000 0.212 148 A C 2.390 179.903 177.584 -0.118 0.000 1.208 148 A CA 1.155 52.954 52.037 -0.397 0.000 0.609 148 A CB -1.376 17.204 19.000 -0.700 0.000 0.860 148 A HN 0.424 nan 8.150 nan 0.000 0.448 149 G N -0.258 108.538 108.800 -0.007 0.000 2.817 149 G HA2 -0.294 3.666 3.960 0.000 0.000 0.226 149 G HA3 -0.294 3.666 3.960 0.000 0.000 0.226 149 G C 1.513 176.432 174.900 0.032 0.000 1.115 149 G CA 1.835 47.073 45.100 0.230 0.000 0.750 149 G HN 0.868 nan 8.290 nan 0.000 0.637 150 G N -0.059 108.690 108.800 -0.085 0.000 2.404 150 G HA2 -0.045 3.916 3.960 0.000 0.000 0.214 150 G HA3 -0.045 3.916 3.960 0.000 0.000 0.214 150 G C 1.762 176.648 174.900 -0.024 0.000 1.189 150 G CA 1.361 46.407 45.100 -0.089 0.000 0.789 150 G HN 0.441 nan 8.290 nan 0.000 0.533 151 V N 0.631 120.530 119.914 -0.024 0.000 2.720 151 V HA -0.084 4.036 4.120 0.000 0.000 0.256 151 V C 2.683 178.811 176.094 0.058 0.000 1.082 151 V CA 0.972 63.275 62.300 0.005 0.000 1.101 151 V CB -0.433 31.393 31.823 0.005 0.000 0.693 151 V HN 0.197 nan 8.190 nan 0.000 0.479 152 L N -0.246 121.052 121.223 0.125 0.000 1.993 152 L HA -0.047 4.293 4.340 0.000 0.000 0.206 152 L C 2.446 179.506 176.870 0.317 0.000 1.074 152 L CA 1.699 56.694 54.840 0.259 0.000 0.746 152 L CB -0.627 41.647 42.059 0.359 0.000 0.896 152 L HN 0.106 nan 8.230 nan 0.000 0.435 153 V N -0.157 119.968 119.914 0.352 0.000 2.287 153 V HA -0.336 3.784 4.120 0.000 0.000 0.248 153 V C 2.725 178.875 176.094 0.095 0.000 1.053 153 V CA 1.656 64.183 62.300 0.379 0.000 1.027 153 V CB -1.288 30.696 31.823 0.269 0.000 0.646 153 V HN 0.562 nan 8.190 nan 0.000 0.447 154 A N -0.022 122.806 122.820 0.013 0.000 1.884 154 A HA -0.332 3.988 4.320 0.000 0.000 0.219 154 A C 2.607 180.136 177.584 -0.090 0.000 1.197 154 A CA 2.898 54.894 52.037 -0.069 0.000 0.637 154 A CB -1.038 17.930 19.000 -0.053 0.000 0.827 154 A HN 0.597 nan 8.150 nan 0.000 0.450 155 S N -1.432 114.240 115.700 -0.047 0.000 2.383 155 S HA -0.198 4.273 4.470 0.000 0.000 0.227 155 S C 1.960 176.440 174.600 -0.200 0.000 1.026 155 S CA 1.359 59.499 58.200 -0.099 0.000 0.981 155 S CB -0.720 62.441 63.200 -0.065 0.000 0.818 155 S HN 0.717 nan 8.310 nan 0.000 0.472 156 H N 0.558 119.441 119.070 -0.312 0.000 2.276 156 H HA -0.049 4.507 4.556 0.000 0.000 0.301 156 H C 2.292 177.482 175.328 -0.231 0.000 1.073 156 H CA 1.669 57.493 56.048 -0.374 0.000 1.311 156 H CB -0.666 28.626 29.762 -0.783 0.000 1.379 156 H HN 0.409 nan 8.280 nan 0.000 0.494 157 L N 1.618 122.596 121.223 -0.408 0.000 2.123 157 L HA -0.289 4.051 4.340 0.000 0.000 0.217 157 L C 2.419 179.174 176.870 -0.191 0.000 1.081 157 L CA 1.880 56.264 54.840 -0.760 0.000 0.772 157 L CB -0.648 40.840 42.059 -0.952 0.000 0.890 157 L HN 0.158 nan 8.230 nan 0.000 0.437 158 Q N -0.694 119.014 119.800 -0.154 0.000 2.167 158 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 158 Q C 2.315 178.292 176.000 -0.038 0.000 0.970 158 Q CA 1.804 57.553 55.803 -0.092 0.000 0.855 158 Q CB -0.230 28.443 28.738 -0.109 0.000 0.911 158 Q HN 0.833 nan 8.270 nan 0.000 0.438 159 S N -1.233 114.446 115.700 -0.035 0.000 2.371 159 S HA -0.065 4.406 4.470 0.000 0.000 0.219 159 S C 1.799 176.461 174.600 0.104 0.000 1.040 159 S CA 0.387 58.583 58.200 -0.006 0.000 0.958 159 S CB -1.029 62.127 63.200 -0.073 0.000 0.860 159 S HN 0.437 nan 8.310 nan 0.000 0.487 160 F N 2.351 122.318 119.950 0.029 0.000 2.244 160 F HA -0.175 4.353 4.527 0.000 0.000 0.301 160 F C 1.656 177.529 175.800 0.123 0.000 1.050 160 F CA 1.467 59.548 58.000 0.135 0.000 1.345 160 F CB -0.223 38.954 39.000 0.295 0.000 1.070 160 F HN 0.192 nan 8.300 nan 0.000 0.519 161 L N -0.097 121.275 121.223 0.248 0.000 2.221 161 L HA -0.077 4.263 4.340 0.000 0.000 0.202 161 L C 2.529 179.469 176.870 0.116 0.000 1.074 161 L CA 1.070 56.031 54.840 0.201 0.000 0.795 161 L CB -0.770 41.384 42.059 0.160 0.000 0.960 161 L HN 0.214 nan 8.230 nan 0.000 0.458 162 E N 0.033 120.265 120.200 0.054 0.000 2.204 162 E HA -0.174 4.176 4.350 0.000 0.000 0.195 162 E C 1.998 178.639 176.600 0.068 0.000 0.990 162 E CA 1.262 57.680 56.400 0.030 0.000 0.821 162 E CB -0.209 29.476 29.700 -0.025 0.000 0.750 162 E HN 0.257 nan 8.360 nan 0.000 0.477 163 V N 1.449 121.372 119.914 0.016 0.000 2.302 163 V HA -0.208 3.912 4.120 0.000 0.000 0.243 163 V C 2.397 178.489 176.094 -0.003 0.000 1.036 163 V CA 1.825 64.116 62.300 -0.016 0.000 1.020 163 V CB -0.168 31.601 31.823 -0.091 0.000 0.657 163 V HN 0.339 nan 8.190 nan 0.000 0.453 164 S N -0.678 114.992 115.700 -0.049 0.000 2.387 164 S HA -0.299 4.171 4.470 0.000 0.000 0.230 164 S C 1.811 176.484 174.600 0.121 0.000 1.035 164 S CA 2.047 60.261 58.200 0.022 0.000 1.014 164 S CB -0.622 62.629 63.200 0.085 0.000 0.836 164 S HN 0.599 nan 8.310 nan 0.000 0.466 165 Y N 3.072 123.387 120.300 0.025 0.000 2.030 165 Y HA -0.236 4.314 4.550 0.000 0.000 0.274 165 Y C 2.622 178.542 175.900 0.034 0.000 1.153 165 Y CA 1.716 59.834 58.100 0.029 0.000 1.115 165 Y CB -0.334 38.132 38.460 0.009 0.000 0.969 165 Y HN 0.036 nan 8.280 nan 0.000 0.488 166 R N -0.267 120.365 120.500 0.221 0.000 2.136 166 R HA -0.208 4.132 4.340 0.000 0.000 0.242 166 R C 2.144 178.487 176.300 0.071 0.000 1.131 166 R CA 1.884 58.058 56.100 0.123 0.000 0.937 166 R CB -1.563 28.784 30.300 0.079 0.000 0.863 166 R HN 0.323 nan 8.270 nan 0.000 0.435 167 V N 1.433 121.381 119.914 0.057 0.000 3.244 167 V HA -0.188 3.933 4.120 0.000 0.000 0.273 167 V C 2.029 178.148 176.094 0.041 0.000 1.180 167 V CA 1.365 63.700 62.300 0.058 0.000 1.182 167 V CB -0.498 31.346 31.823 0.036 0.000 0.796 167 V HN 0.257 nan 8.190 nan 0.000 0.543 168 L N -1.669 119.543 121.223 -0.019 0.000 2.694 168 L HA 0.217 4.557 4.340 0.000 0.000 0.228 168 L C 2.357 179.163 176.870 -0.107 0.000 1.048 168 L CA 0.285 55.090 54.840 -0.059 0.000 0.887 168 L CB -0.256 41.738 42.059 -0.108 0.000 1.265 168 L HN 0.061 nan 8.230 nan 0.000 0.492 169 R N -0.412 119.982 120.500 -0.176 0.000 2.115 169 R HA -0.193 4.147 4.340 0.000 0.000 0.230 169 R C 2.224 178.527 176.300 0.004 0.000 1.111 169 R CA 1.547 57.556 56.100 -0.151 0.000 0.976 169 R CB -0.047 30.169 30.300 -0.141 0.000 0.870 169 R HN 0.316 nan 8.270 nan 0.000 0.445 170 H N 0.028 119.067 119.070 -0.051 0.000 2.355 170 H HA 0.066 4.622 4.556 0.000 0.000 0.303 170 H C 1.768 177.090 175.328 -0.011 0.000 1.061 170 H CA 1.292 57.329 56.048 -0.017 0.000 1.368 170 H CB -0.142 29.618 29.762 -0.003 0.000 1.412 170 H HN 0.123 nan 8.280 nan 0.000 0.523 171 L N 0.071 121.270 121.223 -0.040 0.000 2.357 171 L HA -0.172 4.168 4.340 0.000 0.000 0.220 171 L C 1.527 178.354 176.870 -0.072 0.000 1.123 171 L CA 1.035 55.834 54.840 -0.069 0.000 0.782 171 L CB -0.284 41.781 42.059 0.011 0.000 0.910 171 L HN 0.420 nan 8.230 nan 0.000 0.442 172 A N -1.610 121.168 122.820 -0.069 0.000 2.337 172 A HA 0.077 4.397 4.320 0.000 0.000 0.227 172 A C 0.901 178.448 177.584 -0.062 0.000 1.259 172 A CA -0.001 52.008 52.037 -0.046 0.000 0.870 172 A CB 0.033 19.010 19.000 -0.040 0.000 0.927 172 A HN 0.385 nan 8.150 nan 0.000 0.497 173 Q N 0.809 120.537 119.800 -0.120 0.000 3.048 173 Q HA 0.334 4.674 4.340 0.000 0.000 0.337 173 Q C -2.601 173.298 176.000 -0.169 0.000 0.845 173 Q CA -1.351 54.378 55.803 -0.122 0.000 0.942 173 Q CB 0.778 29.459 28.738 -0.095 0.000 1.454 173 Q HN 0.412 nan 8.270 nan 0.000 0.392 174 P HA 0.000 nan 4.420 nan 0.000 0.216 174 P CA 0.000 63.042 63.100 -0.097 0.000 0.800 174 P CB 0.000 31.656 31.700 -0.074 0.000 0.726