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 3can_1_A DATA FIRST_RESID 7 DATA SEQUENCE GGGVTFCGGE PLLHPEFLID ILKRCGQQGI HRAVDTTLLA RKETVDEVXR DATA SEQUENCE NCELLLIDLK SXDSTVHQTF CDVPNELILK NIRRVAEADF PYYIRIPLIE DATA SEQUENCE GVNADEKNIK LSAEFLASLP RHPEIINLLP YHDXXXXXXX XXXXXXXXXX DATA SEQUENCE XKXQTPSEEV QQQCIQILTD YGLKATIGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 7 G C 0.000 174.881 174.900 -0.032 0.000 0.946 7 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 8 G N -0.364 108.400 108.800 -0.060 0.000 2.553 8 G HA2 0.449 4.407 3.960 -0.005 0.000 0.242 8 G HA3 0.449 4.407 3.960 -0.005 0.000 0.242 8 G C 0.839 175.723 174.900 -0.026 0.000 1.277 8 G CA 1.035 46.103 45.100 -0.053 0.000 0.910 8 G HN 2.403 nan 8.290 nan 0.000 0.576 9 G N -3.121 105.685 108.800 0.010 0.000 2.368 9 G HA2 0.557 4.514 3.960 -0.005 0.000 0.269 9 G HA3 0.557 4.514 3.960 -0.005 0.000 0.269 9 G C -0.995 173.922 174.900 0.029 0.000 1.291 9 G CA 0.734 45.871 45.100 0.062 0.000 0.903 9 G HN 2.148 nan 8.290 nan 0.000 0.483 10 V N 0.225 120.162 119.914 0.038 0.000 2.628 10 V HA 0.856 4.973 4.120 -0.005 0.000 0.306 10 V C -0.422 175.647 176.094 -0.042 0.000 1.045 10 V CA 0.086 62.352 62.300 -0.056 0.000 0.905 10 V CB 1.869 33.641 31.823 -0.086 0.000 0.997 10 V HN 1.105 nan 8.190 nan 0.000 0.436 11 T N 6.865 121.334 114.554 -0.142 0.000 2.848 11 T HA 0.589 4.936 4.350 -0.005 0.000 0.285 11 T C -1.042 173.518 174.700 -0.233 0.000 0.995 11 T CA -0.020 62.037 62.100 -0.072 0.000 0.970 11 T CB 1.099 69.960 68.868 -0.012 0.000 0.976 11 T HN 0.399 nan 8.240 nan 0.000 0.441 12 F N 2.619 122.587 119.950 0.030 0.000 2.420 12 F HA 0.592 5.117 4.527 -0.004 0.000 0.342 12 F C 0.903 176.729 175.800 0.044 0.000 1.113 12 F CA -0.682 57.339 58.000 0.034 0.000 1.059 12 F CB 0.972 39.990 39.000 0.029 0.000 1.128 12 F HN 0.710 nan 8.300 nan 0.000 0.475 13 C N 1.476 120.894 119.300 0.196 0.000 2.889 13 C HA 1.003 5.460 4.460 -0.005 0.000 0.307 13 C C 0.334 175.407 174.990 0.138 0.000 1.251 13 C CA -0.379 58.724 59.018 0.143 0.000 1.593 13 C CB 0.956 28.753 27.740 0.094 0.000 2.104 13 C HN 1.430 nan 8.230 nan 0.000 0.476 14 G N 1.243 110.114 108.800 0.118 0.000 2.741 14 G HA2 0.317 4.274 3.960 -0.005 0.000 0.222 14 G HA3 0.317 4.274 3.960 -0.005 0.000 0.222 14 G C 0.632 175.598 174.900 0.109 0.000 1.364 14 G CA -0.005 45.158 45.100 0.105 0.000 0.866 14 G HN 2.149 nan 8.290 nan 0.000 0.555 15 G N -1.046 107.813 108.800 0.097 0.000 2.430 15 G HA2 0.179 4.137 3.960 -0.005 0.000 0.216 15 G HA3 0.179 4.137 3.960 -0.005 0.000 0.216 15 G C 1.362 176.328 174.900 0.111 0.000 1.146 15 G CA 1.714 46.869 45.100 0.092 0.000 0.793 15 G HN 0.950 nan 8.290 nan 0.000 0.537 16 E N 1.383 121.659 120.200 0.126 0.000 2.051 16 E HA -0.047 4.300 4.350 -0.005 0.000 0.192 16 E C 0.109 176.850 176.600 0.235 0.000 0.991 16 E CA 1.200 57.701 56.400 0.168 0.000 0.799 16 E CB -0.779 29.008 29.700 0.145 0.000 0.748 16 E HN 0.308 nan 8.360 nan 0.000 0.449 17 P HA -0.136 nan 4.420 nan 0.000 0.218 17 P C 0.964 178.360 177.300 0.160 0.000 1.148 17 P CA 1.169 64.381 63.100 0.187 0.000 0.822 17 P CB -0.052 31.784 31.700 0.225 0.000 0.784 18 L N -1.741 119.556 121.223 0.123 0.000 2.376 18 L HA -0.051 4.286 4.340 -0.005 0.000 0.219 18 L C 1.958 178.874 176.870 0.077 0.000 1.133 18 L CA 0.708 55.591 54.840 0.073 0.000 0.816 18 L CB -0.703 41.388 42.059 0.053 0.000 0.933 18 L HN 0.006 nan 8.230 nan 0.000 0.449 19 L N -0.999 120.297 121.223 0.120 0.000 2.599 19 L HA -0.049 4.289 4.340 -0.005 0.000 0.230 19 L C 0.245 177.044 176.870 -0.118 0.000 1.141 19 L CA 0.305 55.147 54.840 0.003 0.000 0.877 19 L CB -0.321 41.717 42.059 -0.035 0.000 1.009 19 L HN 0.322 nan 8.230 nan 0.000 0.447 20 H N -1.275 117.816 119.070 0.035 0.000 2.386 20 H HA 0.170 4.724 4.556 -0.004 0.000 0.232 20 H C -1.659 173.712 175.328 0.072 0.000 1.416 20 H CA -1.775 54.311 56.048 0.064 0.000 1.285 20 H CB 0.084 29.910 29.762 0.107 0.000 1.625 20 H HN -0.049 nan 8.280 nan 0.000 0.521 21 P HA -0.190 nan 4.420 nan 0.000 0.216 21 P C 1.518 178.831 177.300 0.021 0.000 1.153 21 P CA 1.132 64.250 63.100 0.030 0.000 0.848 21 P CB 0.831 32.531 31.700 0.001 0.000 0.787 22 E N -0.420 119.813 120.200 0.056 0.000 2.077 22 E HA -0.181 4.167 4.350 -0.005 0.000 0.193 22 E C 1.899 178.540 176.600 0.068 0.000 0.989 22 E CA 0.910 57.338 56.400 0.047 0.000 0.800 22 E CB -1.161 28.574 29.700 0.059 0.000 0.746 22 E HN 0.085 nan 8.360 nan 0.000 0.452 23 F N 0.443 120.392 119.950 -0.003 0.000 2.095 23 F HA -0.161 4.364 4.527 -0.005 0.000 0.298 23 F C 1.963 177.716 175.800 -0.079 0.000 1.104 23 F CA 1.498 59.493 58.000 -0.009 0.000 1.232 23 F CB -0.640 38.385 39.000 0.041 0.000 0.987 23 F HN 0.222 nan 8.300 nan 0.000 0.475 24 L N 0.548 121.666 121.223 -0.175 0.000 2.013 24 L HA -0.239 4.098 4.340 -0.005 0.000 0.212 24 L C 2.217 178.839 176.870 -0.414 0.000 1.073 24 L CA 1.809 56.370 54.840 -0.465 0.000 0.753 24 L CB -1.043 40.795 42.059 -0.369 0.000 0.890 24 L HN 0.178 nan 8.230 nan 0.000 0.432 25 I N -0.203 120.222 120.570 -0.241 0.000 2.226 25 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 25 I C 2.326 178.337 176.117 -0.175 0.000 1.100 25 I CA 1.707 62.900 61.300 -0.178 0.000 1.374 25 I CB -1.463 36.472 38.000 -0.110 0.000 1.057 25 I HN 0.424 nan 8.210 nan 0.000 0.413 26 D N 1.012 121.295 120.400 -0.195 0.000 2.097 26 D HA -0.182 4.456 4.640 -0.005 0.000 0.195 26 D C 2.163 178.329 176.300 -0.224 0.000 0.989 26 D CA 1.151 55.044 54.000 -0.177 0.000 0.827 26 D CB 0.185 40.895 40.800 -0.149 0.000 0.966 26 D HN 0.077 nan 8.370 nan 0.000 0.456 27 I N 0.491 120.831 120.570 -0.382 0.000 2.252 27 I HA -0.186 3.981 4.170 -0.005 0.000 0.245 27 I C 2.466 178.517 176.117 -0.109 0.000 1.102 27 I CA 0.792 61.925 61.300 -0.277 0.000 1.385 27 I CB -1.127 36.660 38.000 -0.355 0.000 1.064 27 I HN 0.229 nan 8.210 nan 0.000 0.414 28 L N 0.413 121.556 121.223 -0.133 0.000 2.012 28 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 28 L C 2.602 179.446 176.870 -0.044 0.000 1.073 28 L CA 1.565 56.373 54.840 -0.052 0.000 0.748 28 L CB -0.592 41.410 42.059 -0.094 0.000 0.891 28 L HN 0.209 nan 8.230 nan 0.000 0.431 29 K N -0.219 120.141 120.400 -0.067 0.000 2.032 29 K HA -0.189 4.129 4.320 -0.005 0.000 0.209 29 K C 2.246 178.827 176.600 -0.031 0.000 1.048 29 K CA 1.442 57.702 56.287 -0.045 0.000 0.927 29 K CB -0.154 32.316 32.500 -0.050 0.000 0.712 29 K HN 0.248 nan 8.250 nan 0.000 0.441 30 R N 0.206 120.683 120.500 -0.039 0.000 2.081 30 R HA -0.120 4.217 4.340 -0.005 0.000 0.235 30 R C 2.526 178.822 176.300 -0.007 0.000 1.131 30 R CA 1.583 57.669 56.100 -0.023 0.000 0.960 30 R CB -0.563 29.720 30.300 -0.029 0.000 0.856 30 R HN 0.267 nan 8.270 nan 0.000 0.436 31 C N -0.423 118.877 119.300 -0.000 0.000 2.425 31 C HA -0.031 4.426 4.460 -0.005 0.000 0.277 31 C C 2.761 177.757 174.990 0.010 0.000 1.280 31 C CA 0.903 59.929 59.018 0.014 0.000 1.744 31 C CB -1.306 26.456 27.740 0.036 0.000 1.989 31 C HN 0.731 nan 8.230 nan 0.000 0.491 32 G N -0.254 108.548 108.800 0.002 0.000 2.418 32 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.217 32 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.217 32 G C 1.542 176.444 174.900 0.003 0.000 1.158 32 G CA 0.645 45.745 45.100 0.000 0.000 0.771 32 G HN 0.683 nan 8.290 nan 0.000 0.545 33 Q N -0.428 119.372 119.800 0.000 0.000 2.124 33 Q HA -0.073 4.264 4.340 -0.005 0.000 0.202 33 Q C 2.445 178.449 176.000 0.006 0.000 0.977 33 Q CA 1.038 56.843 55.803 0.002 0.000 0.850 33 Q CB -0.051 28.687 28.738 -0.001 0.000 0.901 33 Q HN 0.395 nan 8.270 nan 0.000 0.429 34 Q N -0.887 118.918 119.800 0.007 0.000 2.444 34 Q HA 0.054 4.391 4.340 -0.005 0.000 0.206 34 Q C 0.743 176.752 176.000 0.015 0.000 0.948 34 Q CA 0.771 56.580 55.803 0.010 0.000 0.946 34 Q CB 0.916 29.660 28.738 0.010 0.000 1.027 34 Q HN 0.569 nan 8.270 nan 0.000 0.513 35 G N 1.604 110.414 108.800 0.016 0.000 2.147 35 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.244 35 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.244 35 G C 0.129 175.051 174.900 0.036 0.000 1.005 35 G CA -0.013 45.101 45.100 0.023 0.000 0.713 35 G HN 0.342 nan 8.290 nan 0.000 0.515 36 I N 1.339 121.930 120.570 0.036 0.000 2.365 36 I HA 0.216 4.383 4.170 -0.005 0.000 0.291 36 I C 1.153 177.316 176.117 0.077 0.000 1.004 36 I CA -1.018 60.315 61.300 0.055 0.000 1.311 36 I CB 0.857 38.880 38.000 0.039 0.000 1.401 36 I HN 0.193 nan 8.210 nan 0.000 0.491 37 H N 7.872 126.946 119.070 0.007 0.000 2.848 37 H HA 0.249 4.803 4.556 -0.002 0.000 0.341 37 H C -0.743 174.595 175.328 0.017 0.000 1.060 37 H CA 0.352 56.405 56.048 0.008 0.000 1.444 37 H CB 0.600 30.361 29.762 -0.002 0.000 1.446 37 H HN 0.530 nan 8.280 nan 0.000 0.583 38 R N 2.884 123.192 120.500 -0.319 0.000 2.513 38 R HA 0.618 4.956 4.340 -0.005 0.000 0.301 38 R C -1.155 175.068 176.300 -0.128 0.000 0.968 38 R CA -0.812 55.230 56.100 -0.098 0.000 0.872 38 R CB 1.989 32.272 30.300 -0.029 0.000 1.177 38 R HN 0.633 nan 8.270 nan 0.000 0.444 39 A N 2.481 125.334 122.820 0.055 0.000 2.355 39 A HA 0.747 5.064 4.320 -0.005 0.000 0.317 39 A C -0.974 176.694 177.584 0.140 0.000 1.094 39 A CA -0.716 51.366 52.037 0.075 0.000 0.764 39 A CB 1.592 20.641 19.000 0.081 0.000 1.230 39 A HN 0.407 nan 8.150 nan 0.000 0.448 40 V N 2.209 122.201 119.914 0.129 0.000 2.577 40 V HA 0.285 4.402 4.120 -0.005 0.000 0.303 40 V C -0.909 175.259 176.094 0.124 0.000 1.042 40 V CA -0.722 61.672 62.300 0.156 0.000 0.872 40 V CB 1.901 33.779 31.823 0.093 0.000 0.998 40 V HN 0.961 nan 8.190 nan 0.000 0.423 41 D N 3.480 123.964 120.400 0.140 0.000 2.338 41 D HA 0.149 4.787 4.640 -0.005 0.000 0.255 41 D C 1.076 177.433 176.300 0.095 0.000 1.237 41 D CA 0.241 54.314 54.000 0.121 0.000 0.883 41 D CB 1.506 42.383 40.800 0.129 0.000 1.087 41 D HN 0.758 nan 8.370 nan 0.000 0.485 42 T N -0.345 114.256 114.554 0.078 0.000 3.174 42 T HA 0.060 4.407 4.350 -0.005 0.000 0.269 42 T C 1.515 176.246 174.700 0.051 0.000 1.017 42 T CA -0.237 61.890 62.100 0.046 0.000 0.899 42 T CB -0.029 68.847 68.868 0.013 0.000 1.077 42 T HN 0.212 nan 8.240 nan 0.000 0.552 43 T N 2.981 117.581 114.554 0.077 0.000 2.624 43 T HA -0.062 4.286 4.350 -0.005 0.000 0.268 43 T C 1.332 176.072 174.700 0.067 0.000 1.041 43 T CA 1.435 63.585 62.100 0.084 0.000 1.159 43 T CB -0.363 68.571 68.868 0.110 0.000 0.863 43 T HN 0.421 nan 8.240 nan 0.000 0.434 44 L N 0.477 121.739 121.223 0.066 0.000 2.653 44 L HA 0.348 4.686 4.340 -0.005 0.000 0.231 44 L C 0.311 177.201 176.870 0.033 0.000 1.153 44 L CA -0.286 54.587 54.840 0.056 0.000 0.933 44 L CB -0.156 41.943 42.059 0.067 0.000 1.175 44 L HN 0.203 nan 8.230 nan 0.000 0.473 45 L N 0.592 121.828 121.223 0.022 0.000 2.418 45 L HA 0.084 4.421 4.340 -0.005 0.000 0.274 45 L C 1.432 178.300 176.870 -0.004 0.000 1.135 45 L CA -0.138 54.705 54.840 0.005 0.000 0.870 45 L CB 1.491 43.544 42.059 -0.009 0.000 1.154 45 L HN 0.209 nan 8.230 nan 0.000 0.462 46 A N 5.171 127.988 122.820 -0.005 0.000 1.898 46 A HA 0.012 4.329 4.320 -0.005 0.000 0.214 46 A C 1.043 178.617 177.584 -0.016 0.000 1.183 46 A CA 0.667 52.699 52.037 -0.009 0.000 0.622 46 A CB 0.036 19.032 19.000 -0.008 0.000 0.824 46 A HN 0.677 nan 8.150 nan 0.000 0.444 47 R N 0.496 120.984 120.500 -0.020 0.000 2.221 47 R HA 0.257 4.594 4.340 -0.005 0.000 0.327 47 R C 1.168 177.449 176.300 -0.032 0.000 1.033 47 R CA 0.029 56.115 56.100 -0.024 0.000 0.887 47 R CB 1.100 31.386 30.300 -0.024 0.000 1.057 47 R HN 0.573 nan 8.270 nan 0.000 0.455 48 K N 3.187 123.568 120.400 -0.032 0.000 2.152 48 K HA -0.273 4.044 4.320 -0.005 0.000 0.206 48 K C 1.165 177.737 176.600 -0.047 0.000 1.048 48 K CA 2.027 58.290 56.287 -0.039 0.000 0.933 48 K CB 0.039 32.519 32.500 -0.033 0.000 0.721 48 K HN 0.735 nan 8.250 nan 0.000 0.447 49 E N 1.357 121.532 120.200 -0.040 0.000 2.153 49 E HA -0.144 4.203 4.350 -0.005 0.000 0.194 49 E C 1.353 177.921 176.600 -0.054 0.000 0.988 49 E CA 1.668 58.042 56.400 -0.044 0.000 0.811 49 E CB -0.321 29.359 29.700 -0.034 0.000 0.746 49 E HN 0.276 nan 8.360 nan 0.000 0.466 50 T N 0.582 115.105 114.554 -0.051 0.000 2.857 50 T HA -0.055 4.292 4.350 -0.005 0.000 0.266 50 T C 1.999 176.651 174.700 -0.079 0.000 1.048 50 T CA 1.111 63.175 62.100 -0.059 0.000 1.139 50 T CB -0.149 68.691 68.868 -0.046 0.000 0.874 50 T HN 0.048 nan 8.240 nan 0.000 0.455 51 V N 2.382 122.248 119.914 -0.080 0.000 2.332 51 V HA -0.200 3.917 4.120 -0.005 0.000 0.248 51 V C 2.365 178.368 176.094 -0.152 0.000 1.055 51 V CA 1.799 64.034 62.300 -0.108 0.000 1.038 51 V CB -0.630 31.137 31.823 -0.094 0.000 0.651 51 V HN 0.401 nan 8.190 nan 0.000 0.450 52 D N -0.355 119.970 120.400 -0.126 0.000 2.117 52 D HA -0.187 4.450 4.640 -0.005 0.000 0.197 52 D C 2.201 178.415 176.300 -0.143 0.000 0.987 52 D CA 1.491 55.409 54.000 -0.137 0.000 0.829 52 D CB -0.174 40.571 40.800 -0.090 0.000 0.961 52 D HN 0.566 nan 8.370 nan 0.000 0.460 53 E N 0.254 120.387 120.200 -0.111 0.000 2.106 53 E HA -0.072 4.275 4.350 -0.005 0.000 0.192 53 E C 0.768 177.294 176.600 -0.122 0.000 0.984 53 E CA 0.193 56.533 56.400 -0.099 0.000 0.806 53 E CB 0.326 29.981 29.700 -0.076 0.000 0.750 53 E HN -0.052 nan 8.360 nan 0.000 0.458 57 N N 0.779 119.455 118.700 -0.040 0.000 2.451 57 N HA 0.173 4.910 4.740 -0.005 0.000 0.271 57 N C -0.354 175.151 175.510 -0.010 0.000 1.410 57 N CA 0.362 53.396 53.050 -0.028 0.000 0.884 57 N CB 1.582 40.035 38.487 -0.056 0.000 1.332 57 N HN 0.255 nan 8.380 nan 0.000 0.498 58 C N -1.959 117.366 119.300 0.042 0.000 3.314 58 C HA 0.501 4.959 4.460 -0.005 0.000 0.344 58 C C 0.835 175.910 174.990 0.140 0.000 1.461 58 C CA -0.612 58.438 59.018 0.053 0.000 1.249 58 C CB 1.656 29.426 27.740 0.050 0.000 1.632 58 C HN 0.002 nan 8.230 nan 0.000 0.452 59 E N -0.246 119.926 120.200 -0.046 0.000 2.389 59 E HA 0.466 4.813 4.350 -0.005 0.000 0.199 59 E C -0.267 176.246 176.600 -0.145 0.000 0.978 59 E CA 0.406 56.708 56.400 -0.163 0.000 0.912 59 E CB 0.523 29.910 29.700 -0.522 0.000 0.907 59 E HN 0.583 nan 8.360 nan 0.000 0.494 60 L N 0.122 121.359 121.223 0.022 0.000 2.549 60 L HA 0.370 4.707 4.340 -0.005 0.000 0.259 60 L C -1.931 175.051 176.870 0.186 0.000 0.934 60 L CA -0.449 54.416 54.840 0.040 0.000 0.865 60 L CB 1.315 43.310 42.059 -0.107 0.000 1.352 60 L HN -0.138 nan 8.230 nan 0.000 0.410 61 L N 4.879 126.275 121.223 0.289 0.000 2.334 61 L HA 0.609 4.946 4.340 -0.005 0.000 0.275 61 L C -0.917 176.059 176.870 0.178 0.000 1.036 61 L CA -0.820 54.156 54.840 0.227 0.000 0.807 61 L CB 1.699 43.910 42.059 0.254 0.000 1.231 61 L HN 0.535 nan 8.230 nan 0.000 0.438 62 L N 4.145 125.458 121.223 0.150 0.000 2.356 62 L HA 0.613 4.950 4.340 -0.005 0.000 0.277 62 L C -0.715 176.266 176.870 0.185 0.000 0.996 62 L CA -0.339 54.605 54.840 0.173 0.000 0.822 62 L CB 2.071 44.209 42.059 0.131 0.000 1.256 62 L HN 0.453 nan 8.230 nan 0.000 0.413 63 I N 1.775 122.479 120.570 0.224 0.000 2.533 63 I HA 0.308 4.475 4.170 -0.005 0.000 0.290 63 I C -1.032 175.196 176.117 0.185 0.000 1.056 63 I CA -0.717 60.695 61.300 0.187 0.000 1.057 63 I CB 2.514 40.621 38.000 0.179 0.000 1.240 63 I HN 0.460 nan 8.210 nan 0.000 0.423 64 D N 5.395 125.889 120.400 0.155 0.000 2.304 64 D HA 0.358 4.995 4.640 -0.005 0.000 0.250 64 D C -0.587 175.805 176.300 0.154 0.000 1.107 64 D CA -0.057 54.029 54.000 0.143 0.000 0.885 64 D CB 2.003 42.877 40.800 0.123 0.000 1.192 64 D HN 0.151 nan 8.370 nan 0.000 0.436 65 L N 2.953 124.258 121.223 0.137 0.000 2.445 65 L HA 0.222 4.559 4.340 -0.005 0.000 0.252 65 L C 0.852 177.781 176.870 0.099 0.000 1.105 65 L CA -0.197 54.719 54.840 0.127 0.000 0.943 65 L CB 0.538 42.672 42.059 0.126 0.000 1.277 65 L HN 0.245 nan 8.230 nan 0.000 0.465 66 K N 0.460 120.936 120.400 0.127 0.000 2.296 66 K HA 0.214 4.532 4.320 -0.005 0.000 0.200 66 K C 0.560 177.170 176.600 0.016 0.000 1.048 66 K CA 0.492 56.798 56.287 0.031 0.000 0.966 66 K CB 0.279 32.737 32.500 -0.070 0.000 0.754 66 K HN 0.536 nan 8.250 nan 0.000 0.466 70 S N 1.690 117.388 115.700 -0.004 0.000 2.419 70 S HA -0.107 4.360 4.470 -0.005 0.000 0.233 70 S C 1.606 176.250 174.600 0.073 0.000 1.016 70 S CA 2.084 60.292 58.200 0.013 0.000 0.974 70 S CB 0.227 63.407 63.200 -0.034 0.000 0.786 70 S HN 0.608 nan 8.310 nan 0.000 0.492 71 T N 1.273 115.861 114.554 0.057 0.000 2.777 71 T HA -0.028 4.319 4.350 -0.005 0.000 0.266 71 T C 1.838 176.607 174.700 0.115 0.000 1.040 71 T CA 1.360 63.501 62.100 0.069 0.000 1.141 71 T CB -0.401 68.494 68.868 0.044 0.000 0.868 71 T HN 0.253 nan 8.240 nan 0.000 0.444 72 V N 0.963 120.948 119.914 0.120 0.000 2.287 72 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 72 V C 2.251 178.484 176.094 0.232 0.000 1.053 72 V CA 2.060 64.463 62.300 0.172 0.000 1.027 72 V CB -0.691 31.158 31.823 0.043 0.000 0.646 72 V HN 0.570 nan 8.190 nan 0.000 0.447 73 H N -0.265 118.851 119.070 0.077 0.000 2.353 73 H HA -0.229 4.324 4.556 -0.005 0.000 0.300 73 H C 2.349 177.737 175.328 0.100 0.000 1.090 73 H CA 2.182 58.274 56.048 0.074 0.000 1.327 73 H CB 0.112 29.884 29.762 0.017 0.000 1.383 73 H HN 0.409 nan 8.280 nan 0.000 0.508 74 Q N -0.301 119.631 119.800 0.220 0.000 2.119 74 Q HA -0.105 4.233 4.340 -0.005 0.000 0.201 74 Q C 2.203 178.247 176.000 0.073 0.000 0.972 74 Q CA 2.214 58.097 55.803 0.133 0.000 0.847 74 Q CB -0.450 28.341 28.738 0.089 0.000 0.903 74 Q HN 0.422 nan 8.270 nan 0.000 0.433 75 T N -0.345 114.262 114.554 0.089 0.000 2.746 75 T HA -0.070 4.277 4.350 -0.005 0.000 0.267 75 T C 0.911 175.508 174.700 -0.173 0.000 1.039 75 T CA 1.508 63.586 62.100 -0.036 0.000 1.142 75 T CB -0.259 68.603 68.868 -0.009 0.000 0.866 75 T HN 0.311 nan 8.240 nan 0.000 0.444 76 F N -0.399 119.510 119.950 -0.068 0.000 2.714 76 F HA 0.216 4.740 4.527 -0.004 0.000 0.294 76 F C 1.845 177.577 175.800 -0.113 0.000 1.120 76 F CA -0.169 57.776 58.000 -0.090 0.000 1.398 76 F CB 0.299 39.233 39.000 -0.111 0.000 1.120 76 F HN 0.179 nan 8.300 nan 0.000 0.589 77 C N -1.056 118.251 119.300 0.012 0.000 3.559 77 C HA 0.203 4.660 4.460 -0.005 0.000 0.314 77 C C 0.383 175.383 174.990 0.018 0.000 1.419 77 C CA -0.786 58.205 59.018 -0.045 0.000 1.775 77 C CB -0.299 27.290 27.740 -0.252 0.000 2.430 77 C HN 0.432 nan 8.230 nan 0.000 0.686 78 D N 0.516 120.932 120.400 0.026 0.000 3.012 78 D HA -0.153 4.485 4.640 -0.005 0.000 0.222 78 D C -0.259 176.078 176.300 0.062 0.000 1.167 78 D CA 1.376 55.394 54.000 0.031 0.000 0.854 78 D CB -1.012 39.797 40.800 0.015 0.000 1.107 78 D HN 0.477 nan 8.370 nan 0.000 0.421 79 V N -0.428 119.558 119.914 0.119 0.000 2.969 79 V HA 0.519 4.636 4.120 -0.005 0.000 0.304 79 V C -2.369 173.854 176.094 0.215 0.000 1.192 79 V CA -1.538 60.846 62.300 0.140 0.000 0.962 79 V CB 2.834 34.739 31.823 0.137 0.000 1.045 79 V HN -0.230 nan 8.190 nan 0.000 0.428 80 P HA 0.214 nan 4.420 nan 0.000 0.273 80 P C -0.289 176.905 177.300 -0.176 0.000 1.250 80 P CA 0.012 63.121 63.100 0.014 0.000 0.793 80 P CB 0.554 32.243 31.700 -0.018 0.000 1.011 81 N N -0.326 118.161 118.700 -0.354 0.000 2.336 81 N HA -0.064 4.674 4.740 -0.005 0.000 0.189 81 N C 0.972 176.293 175.510 -0.314 0.000 1.113 81 N CA 0.577 53.266 53.050 -0.602 0.000 0.858 81 N CB -0.656 37.426 38.487 -0.674 0.000 0.970 81 N HN 0.183 nan 8.380 nan 0.000 0.471 82 E N 0.610 120.694 120.200 -0.193 0.000 2.070 82 E HA -0.132 4.216 4.350 -0.005 0.000 0.197 82 E C 1.674 178.208 176.600 -0.111 0.000 1.004 82 E CA 0.959 57.278 56.400 -0.135 0.000 0.805 82 E CB -0.325 29.324 29.700 -0.086 0.000 0.744 82 E HN 0.324 nan 8.360 nan 0.000 0.451 83 L N 0.089 121.255 121.223 -0.094 0.000 2.093 83 L HA -0.100 4.238 4.340 -0.005 0.000 0.208 83 L C 1.786 178.619 176.870 -0.060 0.000 1.085 83 L CA 1.347 56.151 54.840 -0.060 0.000 0.755 83 L CB -0.308 41.728 42.059 -0.038 0.000 0.904 83 L HN 0.090 nan 8.230 nan 0.000 0.435 84 I N -0.566 119.945 120.570 -0.098 0.000 2.163 84 I HA -0.311 3.856 4.170 -0.005 0.000 0.243 84 I C 2.363 178.449 176.117 -0.053 0.000 1.085 84 I CA 1.552 62.810 61.300 -0.070 0.000 1.347 84 I CB -0.629 37.299 38.000 -0.119 0.000 1.044 84 I HN 0.201 nan 8.210 nan 0.000 0.408 85 L N -0.163 120.983 121.223 -0.128 0.000 2.056 85 L HA -0.220 4.117 4.340 -0.005 0.000 0.207 85 L C 2.529 179.436 176.870 0.061 0.000 1.078 85 L CA 1.336 56.102 54.840 -0.124 0.000 0.749 85 L CB -0.701 41.137 42.059 -0.368 0.000 0.901 85 L HN 0.241 nan 8.230 nan 0.000 0.433 86 K N 0.408 120.811 120.400 0.005 0.000 2.063 86 K HA -0.202 4.115 4.320 -0.005 0.000 0.208 86 K C 1.941 178.553 176.600 0.020 0.000 1.048 86 K CA 1.689 57.989 56.287 0.023 0.000 0.928 86 K CB 0.031 32.527 32.500 -0.007 0.000 0.713 86 K HN 0.236 nan 8.250 nan 0.000 0.442 87 N N 0.879 119.582 118.700 0.005 0.000 2.166 87 N HA -0.118 4.619 4.740 -0.005 0.000 0.186 87 N C 1.813 177.301 175.510 -0.036 0.000 1.019 87 N CA 1.245 54.286 53.050 -0.015 0.000 0.856 87 N CB -0.167 38.314 38.487 -0.010 0.000 0.993 87 N HN 0.264 nan 8.380 nan 0.000 0.426 88 I N 0.629 121.206 120.570 0.012 0.000 2.226 88 I HA -0.220 3.947 4.170 -0.005 0.000 0.245 88 I C 2.561 178.607 176.117 -0.118 0.000 1.100 88 I CA 0.865 62.135 61.300 -0.050 0.000 1.374 88 I CB -0.175 37.931 38.000 0.176 0.000 1.057 88 I HN 0.087 nan 8.210 nan 0.000 0.413 89 R N 1.035 121.552 120.500 0.030 0.000 2.081 89 R HA -0.197 4.141 4.340 -0.005 0.000 0.235 89 R C 2.513 178.779 176.300 -0.057 0.000 1.131 89 R CA 1.495 57.584 56.100 -0.017 0.000 0.960 89 R CB -0.187 30.154 30.300 0.068 0.000 0.856 89 R HN 0.206 nan 8.270 nan 0.000 0.436 90 R N -0.086 120.383 120.500 -0.050 0.000 2.081 90 R HA -0.113 4.224 4.340 -0.005 0.000 0.235 90 R C 2.224 178.476 176.300 -0.081 0.000 1.131 90 R CA 1.586 57.653 56.100 -0.056 0.000 0.960 90 R CB -0.378 29.891 30.300 -0.051 0.000 0.856 90 R HN 0.228 nan 8.270 nan 0.000 0.436 91 V N 0.640 120.472 119.914 -0.136 0.000 2.343 91 V HA -0.179 3.938 4.120 -0.005 0.000 0.247 91 V C 2.178 178.214 176.094 -0.096 0.000 1.051 91 V CA 2.090 64.309 62.300 -0.136 0.000 1.036 91 V CB -0.333 31.367 31.823 -0.204 0.000 0.654 91 V HN 0.511 nan 8.190 nan 0.000 0.451 92 A N -0.586 122.108 122.820 -0.210 0.000 1.908 92 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 92 A C 2.049 179.650 177.584 0.028 0.000 1.181 92 A CA 2.044 54.057 52.037 -0.039 0.000 0.627 92 A CB -0.630 18.334 19.000 -0.060 0.000 0.818 92 A HN 0.703 nan 8.150 nan 0.000 0.445 93 E N -0.484 119.712 120.200 -0.007 0.000 2.268 93 E HA 0.001 4.348 4.350 -0.005 0.000 0.195 93 E C 1.890 178.505 176.600 0.025 0.000 0.995 93 E CA 0.621 57.026 56.400 0.008 0.000 0.836 93 E CB -0.186 29.511 29.700 -0.005 0.000 0.763 93 E HN 0.618 nan 8.360 nan 0.000 0.491 94 A N 1.249 124.090 122.820 0.034 0.000 2.238 94 A HA -0.074 4.243 4.320 -0.005 0.000 0.208 94 A C 0.512 178.171 177.584 0.126 0.000 1.177 94 A CA 0.551 52.625 52.037 0.060 0.000 0.804 94 A CB 0.007 19.025 19.000 0.031 0.000 0.823 94 A HN 0.228 nan 8.150 nan 0.000 0.482 95 D N -2.720 117.757 120.400 0.129 0.000 2.689 95 D HA -0.211 4.426 4.640 -0.005 0.000 0.237 95 D C -0.544 175.874 176.300 0.196 0.000 1.148 95 D CA 0.754 54.836 54.000 0.136 0.000 0.656 95 D CB -1.801 39.049 40.800 0.083 0.000 1.050 95 D HN 0.395 nan 8.370 nan 0.000 0.426 96 F N 0.052 120.058 119.950 0.093 0.000 2.508 96 F HA 0.601 5.126 4.527 -0.004 0.000 0.325 96 F C -2.098 173.821 175.800 0.199 0.000 1.090 96 F CA -2.230 55.830 58.000 0.101 0.000 0.945 96 F CB 1.636 40.671 39.000 0.059 0.000 1.156 96 F HN -0.207 nan 8.300 nan 0.000 0.463 97 P HA 0.130 nan 4.420 nan 0.000 0.271 97 P C -1.836 175.603 177.300 0.233 0.000 1.220 97 P CA 0.498 63.557 63.100 -0.069 0.000 0.768 97 P CB 0.046 31.596 31.700 -0.251 0.000 0.848 98 Y N 1.013 121.400 120.300 0.144 0.000 2.571 98 Y HA 0.689 5.237 4.550 -0.003 0.000 0.341 98 Y C -1.572 174.538 175.900 0.350 0.000 1.076 98 Y CA -1.515 56.706 58.100 0.202 0.000 1.029 98 Y CB 0.944 39.528 38.460 0.205 0.000 1.308 98 Y HN 0.165 nan 8.280 nan 0.000 0.461 99 Y N 2.855 123.235 120.300 0.134 0.000 2.446 99 Y HA 0.576 5.123 4.550 -0.005 0.000 0.338 99 Y C -0.342 175.654 175.900 0.160 0.000 1.055 99 Y CA -2.413 55.717 58.100 0.050 0.000 1.101 99 Y CB 1.775 40.276 38.460 0.069 0.000 1.221 99 Y HN 0.512 nan 8.280 nan 0.000 0.460 100 I N 3.719 124.438 120.570 0.248 0.000 2.377 100 I HA 0.393 4.560 4.170 -0.005 0.000 0.293 100 I C -0.324 175.885 176.117 0.154 0.000 0.987 100 I CA -1.011 60.425 61.300 0.226 0.000 1.185 100 I CB 1.588 39.708 38.000 0.200 0.000 1.341 100 I HN 0.487 nan 8.210 nan 0.000 0.455 101 R N 6.267 126.861 120.500 0.156 0.000 2.445 101 R HA 0.671 5.009 4.340 -0.005 0.000 0.308 101 R C -0.700 175.656 176.300 0.093 0.000 0.961 101 R CA -0.315 55.855 56.100 0.116 0.000 0.862 101 R CB 1.860 32.237 30.300 0.127 0.000 1.144 101 R HN 0.475 nan 8.270 nan 0.000 0.447 102 I N 4.222 124.831 120.570 0.066 0.000 2.437 102 I HA 0.308 4.476 4.170 -0.005 0.000 0.279 102 I C -2.260 173.879 176.117 0.037 0.000 1.028 102 I CA -2.404 58.924 61.300 0.046 0.000 1.142 102 I CB 1.979 39.999 38.000 0.032 0.000 1.266 102 I HN 0.274 nan 8.210 nan 0.000 0.461 103 P HA 0.076 nan 4.420 nan 0.000 0.270 103 P C -0.701 176.605 177.300 0.010 0.000 1.242 103 P CA -0.209 62.917 63.100 0.043 0.000 0.768 103 P CB 0.567 32.298 31.700 0.051 0.000 0.820 104 L N 6.358 127.594 121.223 0.022 0.000 2.262 104 L HA 0.453 4.790 4.340 -0.005 0.000 0.288 104 L C -0.805 176.056 176.870 -0.016 0.000 1.035 104 L CA -0.112 54.722 54.840 -0.010 0.000 0.820 104 L CB 0.088 42.148 42.059 0.001 0.000 1.204 104 L HN 0.258 nan 8.230 nan 0.000 0.424 105 I N 4.018 124.535 120.570 -0.088 0.000 2.439 105 I HA 0.300 4.467 4.170 -0.005 0.000 0.283 105 I C -0.325 175.699 176.117 -0.155 0.000 1.023 105 I CA -0.861 60.345 61.300 -0.158 0.000 1.100 105 I CB 1.761 39.570 38.000 -0.319 0.000 1.238 105 I HN 0.471 nan 8.210 nan 0.000 0.445 106 E N 4.850 124.985 120.200 -0.107 0.000 2.415 106 E HA 0.359 4.706 4.350 -0.005 0.000 0.260 106 E C 1.051 177.588 176.600 -0.105 0.000 1.016 106 E CA 1.248 57.598 56.400 -0.083 0.000 0.924 106 E CB 0.477 30.149 29.700 -0.046 0.000 0.961 106 E HN 0.794 nan 8.360 nan 0.000 0.459 107 G N 2.354 111.099 108.800 -0.092 0.000 2.213 107 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.226 107 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.226 107 G C 0.629 175.459 174.900 -0.117 0.000 0.992 107 G CA 0.157 45.208 45.100 -0.082 0.000 0.632 107 G HN 0.498 nan 8.290 nan 0.000 0.511 108 V N 0.375 120.168 119.914 -0.201 0.000 3.029 108 V HA 0.254 4.371 4.120 -0.005 0.000 0.230 108 V C 1.376 177.320 176.094 -0.250 0.000 1.254 108 V CA 1.812 63.915 62.300 -0.329 0.000 1.276 108 V CB 0.537 31.973 31.823 -0.645 0.000 1.080 108 V HN 0.701 nan 8.190 nan 0.000 0.495 109 N N -0.123 118.458 118.700 -0.198 0.000 2.073 109 N HA 0.232 4.969 4.740 -0.005 0.000 0.227 109 N C 0.402 175.860 175.510 -0.087 0.000 1.367 109 N CA 0.576 53.544 53.050 -0.137 0.000 0.775 109 N CB 0.304 38.700 38.487 -0.152 0.000 1.234 109 N HN 0.256 nan 8.380 nan 0.000 0.512 110 A N 0.464 123.236 122.820 -0.079 0.000 2.345 110 A HA 0.110 4.427 4.320 -0.005 0.000 0.225 110 A C 0.259 177.822 177.584 -0.035 0.000 1.243 110 A CA -0.213 51.794 52.037 -0.050 0.000 0.875 110 A CB -0.430 18.542 19.000 -0.047 0.000 0.929 110 A HN 0.455 nan 8.150 nan 0.000 0.502 111 D N -0.024 120.354 120.400 -0.038 0.000 2.399 111 D HA -0.067 4.570 4.640 -0.005 0.000 0.241 111 D C 0.668 176.960 176.300 -0.014 0.000 1.133 111 D CA 0.004 53.990 54.000 -0.024 0.000 0.890 111 D CB 0.897 41.682 40.800 -0.025 0.000 1.201 111 D HN 0.426 nan 8.370 nan 0.000 0.432 112 E N 1.656 121.854 120.200 -0.002 0.000 2.097 112 E HA -0.297 4.050 4.350 -0.005 0.000 0.196 112 E C 1.802 178.407 176.600 0.010 0.000 1.000 112 E CA 1.295 57.702 56.400 0.011 0.000 0.804 112 E CB 0.083 29.794 29.700 0.018 0.000 0.740 112 E HN 0.564 nan 8.360 nan 0.000 0.454 113 K N 0.481 120.883 120.400 0.003 0.000 2.009 113 K HA -0.256 4.061 4.320 -0.005 0.000 0.210 113 K C 2.110 178.702 176.600 -0.014 0.000 1.049 113 K CA 1.888 58.175 56.287 -0.000 0.000 0.929 113 K CB -0.249 32.249 32.500 -0.003 0.000 0.714 113 K HN 0.038 nan 8.250 nan 0.000 0.440 114 N N 0.401 119.088 118.700 -0.022 0.000 2.120 114 N HA -0.140 4.597 4.740 -0.005 0.000 0.188 114 N C 1.640 177.130 175.510 -0.034 0.000 1.024 114 N CA 1.431 54.462 53.050 -0.032 0.000 0.852 114 N CB -0.017 38.447 38.487 -0.039 0.000 1.003 114 N HN 0.187 nan 8.380 nan 0.000 0.424 115 I N 0.755 121.310 120.570 -0.026 0.000 2.315 115 I HA -0.162 4.006 4.170 -0.005 0.000 0.248 115 I C 1.954 178.039 176.117 -0.054 0.000 1.117 115 I CA 1.141 62.425 61.300 -0.026 0.000 1.404 115 I CB -0.941 37.055 38.000 -0.006 0.000 1.071 115 I HN 0.254 nan 8.210 nan 0.000 0.419 116 K N 0.658 121.034 120.400 -0.040 0.000 2.057 116 K HA -0.103 4.214 4.320 -0.005 0.000 0.207 116 K C 2.204 178.690 176.600 -0.191 0.000 1.049 116 K CA 1.083 57.313 56.287 -0.095 0.000 0.931 116 K CB -0.187 32.336 32.500 0.038 0.000 0.714 116 K HN 0.248 nan 8.250 nan 0.000 0.440 117 L N 0.741 121.908 121.223 -0.093 0.000 2.083 117 L HA -0.199 4.138 4.340 -0.005 0.000 0.209 117 L C 2.406 179.240 176.870 -0.059 0.000 1.083 117 L CA 1.040 55.837 54.840 -0.073 0.000 0.752 117 L CB -0.394 41.637 42.059 -0.045 0.000 0.899 117 L HN 0.125 nan 8.230 nan 0.000 0.433 118 S N -0.001 115.667 115.700 -0.054 0.000 2.356 118 S HA -0.191 4.276 4.470 -0.005 0.000 0.223 118 S C 2.207 176.793 174.600 -0.023 0.000 1.032 118 S CA 1.283 59.488 58.200 0.008 0.000 1.005 118 S CB -0.336 62.865 63.200 0.002 0.000 0.867 118 S HN 0.510 nan 8.310 nan 0.000 0.449 119 A N 1.540 124.242 122.820 -0.197 0.000 1.902 119 A HA -0.152 4.166 4.320 -0.005 0.000 0.217 119 A C 2.009 179.321 177.584 -0.452 0.000 1.181 119 A CA 1.527 53.348 52.037 -0.361 0.000 0.623 119 A CB -0.578 18.069 19.000 -0.589 0.000 0.818 119 A HN 0.554 nan 8.150 nan 0.000 0.443 120 E N -1.419 118.474 120.200 -0.512 0.000 2.110 120 E HA -0.164 4.184 4.350 -0.005 0.000 0.193 120 E C 1.745 178.316 176.600 -0.048 0.000 0.988 120 E CA 1.268 57.499 56.400 -0.281 0.000 0.804 120 E CB -0.272 29.322 29.700 -0.177 0.000 0.745 120 E HN 0.710 nan 8.360 nan 0.000 0.458 121 F N 1.503 121.377 119.950 -0.126 0.000 2.075 121 F HA -0.171 4.353 4.527 -0.005 0.000 0.297 121 F C 1.869 177.653 175.800 -0.026 0.000 1.113 121 F CA 1.395 59.362 58.000 -0.056 0.000 1.218 121 F CB -0.292 38.679 39.000 -0.048 0.000 0.984 121 F HN -0.104 nan 8.300 nan 0.000 0.472 122 L N 0.126 121.219 121.223 -0.217 0.000 2.046 122 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 122 L C 2.806 179.526 176.870 -0.249 0.000 1.077 122 L CA 1.182 55.855 54.840 -0.279 0.000 0.747 122 L CB -1.279 40.725 42.059 -0.091 0.000 0.896 122 L HN 0.274 nan 8.230 nan 0.000 0.432 123 A N 0.071 122.748 122.820 -0.238 0.000 2.019 123 A HA -0.199 4.119 4.320 -0.005 0.000 0.219 123 A C 2.477 180.102 177.584 0.068 0.000 1.164 123 A CA 1.841 53.756 52.037 -0.203 0.000 0.644 123 A CB -0.589 18.382 19.000 -0.049 0.000 0.805 123 A HN 0.530 nan 8.150 nan 0.000 0.449 124 S N -0.686 115.005 115.700 -0.014 0.000 2.522 124 S HA 0.184 4.651 4.470 -0.005 0.000 0.227 124 S C 0.654 175.253 174.600 -0.001 0.000 0.986 124 S CA -0.163 58.044 58.200 0.012 0.000 0.929 124 S CB -0.652 62.542 63.200 -0.011 0.000 0.769 124 S HN 0.385 nan 8.310 nan 0.000 0.529 125 L N 2.273 123.479 121.223 -0.028 0.000 2.417 125 L HA 0.268 4.605 4.340 -0.005 0.000 0.268 125 L C -0.978 175.930 176.870 0.062 0.000 1.158 125 L CA -1.823 53.005 54.840 -0.020 0.000 0.819 125 L CB 0.274 42.294 42.059 -0.066 0.000 1.112 125 L HN 0.032 nan 8.230 nan 0.000 0.458 126 P HA -0.102 nan 4.420 nan 0.000 0.223 126 P C 0.130 177.422 177.300 -0.012 0.000 1.151 126 P CA 1.079 64.180 63.100 0.002 0.000 0.787 126 P CB 0.270 31.974 31.700 0.006 0.000 0.788 127 R N -0.209 120.328 120.500 0.062 0.000 2.513 127 R HA 0.294 4.631 4.340 -0.005 0.000 0.301 127 R C -0.360 176.089 176.300 0.249 0.000 0.968 127 R CA -0.580 55.575 56.100 0.091 0.000 0.872 127 R CB 1.056 31.457 30.300 0.170 0.000 1.177 127 R HN 0.120 nan 8.270 nan 0.000 0.444 128 H N 3.225 122.333 119.070 0.064 0.000 2.546 128 H HA 0.243 4.796 4.556 -0.005 0.000 0.365 128 H C -1.860 173.314 175.328 -0.257 0.000 1.220 128 H CA -2.081 53.964 56.048 -0.006 0.000 1.386 128 H CB 0.858 30.596 29.762 -0.040 0.000 1.510 128 H HN 0.427 nan 8.280 nan 0.000 0.591 129 P HA -0.067 nan 4.420 nan 0.000 0.269 129 P C 0.321 177.418 177.300 -0.338 0.000 1.209 129 P CA -0.097 62.516 63.100 -0.812 0.000 0.776 129 P CB 1.089 32.510 31.700 -0.464 0.000 0.876 130 E N 0.826 120.869 120.200 -0.260 0.000 2.085 130 E HA -0.115 4.233 4.350 -0.005 0.000 0.194 130 E C 0.884 177.367 176.600 -0.195 0.000 0.994 130 E CA 1.532 57.868 56.400 -0.107 0.000 0.801 130 E CB -0.132 29.631 29.700 0.104 0.000 0.743 130 E HN 0.398 nan 8.360 nan 0.000 0.453 131 I N -0.931 119.455 120.570 -0.307 0.000 2.908 131 I HA 0.231 4.398 4.170 -0.005 0.000 0.300 131 I C -1.649 174.320 176.117 -0.247 0.000 1.385 131 I CA -0.678 60.426 61.300 -0.326 0.000 1.004 131 I CB 1.815 39.513 38.000 -0.503 0.000 1.309 131 I HN -0.196 nan 8.210 nan 0.000 0.449 132 I N 6.082 126.561 120.570 -0.152 0.000 2.355 132 I HA 0.400 4.567 4.170 -0.005 0.000 0.288 132 I C -0.568 175.508 176.117 -0.068 0.000 0.999 132 I CA -0.597 60.659 61.300 -0.074 0.000 1.163 132 I CB 0.962 38.940 38.000 -0.037 0.000 1.316 132 I HN 0.384 nan 8.210 nan 0.000 0.454 133 N N 8.274 126.950 118.700 -0.040 0.000 2.439 133 N HA 0.354 5.092 4.740 -0.005 0.000 0.249 133 N C -0.715 174.804 175.510 0.014 0.000 1.003 133 N CA -0.362 52.677 53.050 -0.019 0.000 0.942 133 N CB 1.782 40.272 38.487 0.005 0.000 1.115 133 N HN 0.437 nan 8.380 nan 0.000 0.505 134 L N 3.356 124.584 121.223 0.009 0.000 2.278 134 L HA 0.352 4.689 4.340 -0.005 0.000 0.287 134 L C 0.139 177.030 176.870 0.034 0.000 1.072 134 L CA -0.390 54.463 54.840 0.021 0.000 0.819 134 L CB 0.481 42.548 42.059 0.013 0.000 1.176 134 L HN 0.278 nan 8.230 nan 0.000 0.435 135 L N 5.890 127.141 121.223 0.047 0.000 2.335 135 L HA 0.391 4.728 4.340 -0.005 0.000 0.268 135 L C -2.252 174.665 176.870 0.078 0.000 1.037 135 L CA -1.926 52.954 54.840 0.067 0.000 0.895 135 L CB 0.854 42.956 42.059 0.072 0.000 1.266 135 L HN 0.321 nan 8.230 nan 0.000 0.439 136 P HA -0.095 nan 4.420 nan 0.000 0.265 136 P C -0.749 176.567 177.300 0.027 0.000 1.193 136 P CA 0.027 63.148 63.100 0.035 0.000 0.765 136 P CB 0.243 31.953 31.700 0.016 0.000 0.823 137 Y N 4.207 124.422 120.300 -0.141 0.000 2.526 137 Y HA 0.095 4.643 4.550 -0.004 0.000 0.330 137 Y C 0.107 175.830 175.900 -0.295 0.000 1.156 137 Y CA 0.634 58.663 58.100 -0.118 0.000 1.419 137 Y CB 0.088 38.492 38.460 -0.094 0.000 1.250 137 Y HN 0.419 nan 8.280 nan 0.000 0.540 138 H N 6.239 124.962 119.070 -0.578 0.000 2.823 138 H HA 0.393 4.947 4.556 -0.004 0.000 0.332 138 H C -0.935 173.958 175.328 -0.725 0.000 0.980 138 H CA -0.605 55.155 56.048 -0.480 0.000 1.286 138 H CB 1.550 31.183 29.762 -0.216 0.000 1.541 138 H HN 0.793 nan 8.280 nan 0.000 0.521 161 T N 3.612 118.240 114.554 0.123 0.000 2.853 161 T HA 0.224 4.571 4.350 -0.005 0.000 0.298 161 T C -2.204 172.474 174.700 -0.036 0.000 0.978 161 T CA -0.602 61.478 62.100 -0.034 0.000 1.152 161 T CB -0.084 68.659 68.868 -0.208 0.000 0.914 161 T HN 0.231 nan 8.240 nan 0.000 0.539 162 P HA 0.135 nan 4.420 nan 0.000 0.271 162 P C 0.115 177.403 177.300 -0.019 0.000 1.216 162 P CA -0.500 62.584 63.100 -0.028 0.000 0.776 162 P CB 0.473 32.159 31.700 -0.024 0.000 0.881 163 S N 0.884 116.580 115.700 -0.007 0.000 2.569 163 S HA -0.048 4.419 4.470 -0.005 0.000 0.274 163 S C 1.357 175.961 174.600 0.008 0.000 1.353 163 S CA -0.173 58.029 58.200 0.003 0.000 1.023 163 S CB 0.398 63.601 63.200 0.004 0.000 0.876 163 S HN 0.621 nan 8.310 nan 0.000 0.540 164 E N 0.622 120.832 120.200 0.015 0.000 2.118 164 E HA -0.261 4.086 4.350 -0.005 0.000 0.195 164 E C 1.927 178.534 176.600 0.012 0.000 0.992 164 E CA 1.579 57.989 56.400 0.018 0.000 0.804 164 E CB -0.167 29.545 29.700 0.020 0.000 0.741 164 E HN 0.883 nan 8.360 nan 0.000 0.458 165 E N -0.305 119.900 120.200 0.009 0.000 2.051 165 E HA -0.175 4.173 4.350 -0.005 0.000 0.192 165 E C 2.097 178.701 176.600 0.006 0.000 0.991 165 E CA 1.392 57.796 56.400 0.007 0.000 0.799 165 E CB 0.137 29.840 29.700 0.006 0.000 0.748 165 E HN 0.167 nan 8.360 nan 0.000 0.449 166 V N 1.208 121.124 119.914 0.004 0.000 2.295 166 V HA -0.289 3.829 4.120 -0.005 0.000 0.246 166 V C 2.411 178.507 176.094 0.003 0.000 1.049 166 V CA 2.058 64.359 62.300 0.002 0.000 1.024 166 V CB -0.596 31.225 31.823 -0.004 0.000 0.648 166 V HN 0.334 nan 8.190 nan 0.000 0.447 167 Q N -0.669 119.134 119.800 0.005 0.000 2.077 167 Q HA -0.270 4.067 4.340 -0.005 0.000 0.206 167 Q C 2.433 178.438 176.000 0.009 0.000 0.989 167 Q CA 1.731 57.538 55.803 0.008 0.000 0.853 167 Q CB -0.235 28.511 28.738 0.014 0.000 0.907 167 Q HN 0.587 nan 8.270 nan 0.000 0.418 168 Q N 0.415 120.221 119.800 0.009 0.000 2.119 168 Q HA -0.144 4.194 4.340 -0.005 0.000 0.201 168 Q C 1.932 177.938 176.000 0.010 0.000 0.972 168 Q CA 1.236 57.044 55.803 0.009 0.000 0.847 168 Q CB -0.093 28.650 28.738 0.008 0.000 0.903 168 Q HN 0.509 nan 8.270 nan 0.000 0.433 169 Q N -0.458 119.348 119.800 0.010 0.000 2.124 169 Q HA -0.137 4.200 4.340 -0.005 0.000 0.202 169 Q C 2.333 178.344 176.000 0.019 0.000 0.977 169 Q CA 1.505 57.316 55.803 0.013 0.000 0.850 169 Q CB -0.132 28.613 28.738 0.011 0.000 0.901 169 Q HN 0.372 nan 8.270 nan 0.000 0.429 170 C N 0.197 119.506 119.300 0.015 0.000 2.446 170 C HA -0.100 4.357 4.460 -0.005 0.000 0.277 170 C C 2.470 177.472 174.990 0.021 0.000 1.275 170 C CA 0.114 59.143 59.018 0.017 0.000 1.727 170 C CB -0.759 26.985 27.740 0.008 0.000 2.010 170 C HN 0.503 nan 8.230 nan 0.000 0.486 171 I N 1.007 121.586 120.570 0.015 0.000 2.226 171 I HA -0.188 3.980 4.170 -0.005 0.000 0.245 171 I C 2.628 178.757 176.117 0.019 0.000 1.100 171 I CA 1.688 62.995 61.300 0.012 0.000 1.374 171 I CB -1.468 36.536 38.000 0.005 0.000 1.057 171 I HN 0.367 nan 8.210 nan 0.000 0.413 172 Q N 1.227 121.039 119.800 0.020 0.000 2.084 172 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 172 Q C 2.170 178.195 176.000 0.042 0.000 0.978 172 Q CA 1.670 57.486 55.803 0.022 0.000 0.844 172 Q CB -0.334 28.413 28.738 0.014 0.000 0.898 172 Q HN 0.501 nan 8.270 nan 0.000 0.426 173 I N -0.275 120.335 120.570 0.065 0.000 2.127 173 I HA -0.324 3.844 4.170 -0.005 0.000 0.241 173 I C 2.095 178.334 176.117 0.204 0.000 1.075 173 I CA 1.179 62.560 61.300 0.135 0.000 1.334 173 I CB -0.335 37.743 38.000 0.131 0.000 1.040 173 I HN 0.234 nan 8.210 nan 0.000 0.405 174 L N -0.107 121.186 121.223 0.117 0.000 2.046 174 L HA -0.215 4.123 4.340 -0.005 0.000 0.208 174 L C 2.629 179.554 176.870 0.092 0.000 1.077 174 L CA 1.614 56.511 54.840 0.095 0.000 0.747 174 L CB -0.964 41.111 42.059 0.025 0.000 0.896 174 L HN 0.268 nan 8.230 nan 0.000 0.432 175 T N -1.090 113.497 114.554 0.055 0.000 2.746 175 T HA -0.184 4.164 4.350 -0.005 0.000 0.267 175 T C 1.436 176.152 174.700 0.027 0.000 1.039 175 T CA 1.482 63.600 62.100 0.030 0.000 1.142 175 T CB -0.288 68.587 68.868 0.012 0.000 0.866 175 T HN 0.301 nan 8.240 nan 0.000 0.444 176 D N 0.317 120.728 120.400 0.019 0.000 2.221 176 D HA -0.060 4.577 4.640 -0.005 0.000 0.204 176 D C 1.150 177.367 176.300 -0.138 0.000 0.982 176 D CA 1.020 54.978 54.000 -0.070 0.000 0.857 176 D CB -0.254 40.474 40.800 -0.120 0.000 0.934 176 D HN 0.514 nan 8.370 nan 0.000 0.475 177 Y N -0.405 119.882 120.300 -0.022 0.000 2.471 177 Y HA 0.267 4.814 4.550 -0.005 0.000 0.286 177 Y C 1.692 177.567 175.900 -0.042 0.000 1.188 177 Y CA 0.263 58.345 58.100 -0.030 0.000 1.286 177 Y CB 0.506 38.941 38.460 -0.043 0.000 1.072 177 Y HN 0.011 nan 8.280 nan 0.000 0.517 178 G N 0.506 109.353 108.800 0.077 0.000 2.137 178 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.237 178 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.237 178 G C -0.225 174.698 174.900 0.037 0.000 1.002 178 G CA -0.056 45.084 45.100 0.066 0.000 0.702 178 G HN 0.256 nan 8.290 nan 0.000 0.515 179 L N -0.526 120.690 121.223 -0.012 0.000 2.352 179 L HA 0.601 4.938 4.340 -0.005 0.000 0.269 179 L C 0.594 177.449 176.870 -0.025 0.000 1.034 179 L CA -1.037 53.764 54.840 -0.066 0.000 0.806 179 L CB 1.375 43.363 42.059 -0.118 0.000 1.244 179 L HN -0.019 nan 8.230 nan 0.000 0.447 180 K N 1.814 122.191 120.400 -0.039 0.000 2.234 180 K HA 0.717 5.035 4.320 -0.005 0.000 0.277 180 K C -0.785 175.774 176.600 -0.067 0.000 1.038 180 K CA -0.306 55.953 56.287 -0.047 0.000 0.888 180 K CB 1.606 34.071 32.500 -0.057 0.000 1.091 180 K HN 0.648 nan 8.250 nan 0.000 0.467 181 A N 2.170 124.959 122.820 -0.052 0.000 2.498 181 A HA 0.746 5.064 4.320 -0.005 0.000 0.298 181 A C -0.862 176.694 177.584 -0.047 0.000 1.075 181 A CA -0.613 51.393 52.037 -0.051 0.000 0.714 181 A CB 2.259 21.243 19.000 -0.027 0.000 1.299 181 A HN 0.539 nan 8.150 nan 0.000 0.407 182 T N 0.657 115.182 114.554 -0.048 0.000 2.821 182 T HA 0.532 4.879 4.350 -0.005 0.000 0.306 182 T C -1.378 173.310 174.700 -0.021 0.000 1.313 182 T CA -0.451 61.627 62.100 -0.037 0.000 1.012 182 T CB 0.737 69.572 68.868 -0.054 0.000 1.298 182 T HN 0.510 nan 8.240 nan 0.000 0.502 183 I N 3.053 123.618 120.570 -0.008 0.000 2.365 183 I HA 0.587 4.754 4.170 -0.005 0.000 0.291 183 I C 1.274 177.396 176.117 0.009 0.000 1.004 183 I CA 0.485 61.790 61.300 0.008 0.000 1.311 183 I CB 0.118 38.129 38.000 0.018 0.000 1.401 183 I HN 1.096 nan 8.210 nan 0.000 0.491 184 G N 4.430 113.242 108.800 0.020 0.000 2.712 184 G HA2 0.028 3.985 3.960 -0.005 0.000 0.683 184 G HA3 0.028 3.985 3.960 -0.005 0.000 0.683 184 G C -0.037 174.872 174.900 0.014 0.000 1.320 184 G CA -0.527 44.586 45.100 0.022 0.000 0.847 184 G HN 0.988 nan 8.290 nan 0.000 0.553 185 G N 0.000 108.815 108.800 0.024 0.000 5.446 185 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 185 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 185 G CA 0.000 45.123 45.100 0.038 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925