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 3l0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH GLTGQAAVEA DATA SEQUENCE NAYIDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 K N 3.767 124.118 120.400 -0.081 0.000 2.351 2 K HA 0.270 4.589 4.320 -0.002 0.000 0.287 2 K C -0.613 175.948 176.600 -0.065 0.000 1.068 2 K CA 0.633 56.882 56.287 -0.062 0.000 0.998 2 K CB 0.299 32.768 32.500 -0.051 0.000 0.968 2 K HN 0.660 nan 8.250 nan 0.000 0.464 3 T N 1.173 115.694 114.554 -0.054 0.000 2.901 3 T HA 0.390 4.738 4.350 -0.002 0.000 0.293 3 T C -2.256 172.417 174.700 -0.044 0.000 1.084 3 T CA -1.969 60.103 62.100 -0.047 0.000 1.008 3 T CB 1.732 70.574 68.868 -0.044 0.000 1.170 3 T HN 0.185 nan 8.240 nan 0.000 0.509 4 P HA 0.086 nan 4.420 nan 0.000 0.219 4 P C 1.424 178.678 177.300 -0.078 0.000 1.146 4 P CA 0.829 63.892 63.100 -0.061 0.000 0.808 4 P CB -0.052 31.605 31.700 -0.073 0.000 0.779 5 I N -1.007 119.516 120.570 -0.078 0.000 2.333 5 I HA -0.153 4.015 4.170 -0.002 0.000 0.246 5 I C 2.335 178.420 176.117 -0.053 0.000 1.106 5 I CA 1.884 63.137 61.300 -0.078 0.000 1.411 5 I CB -1.262 36.701 38.000 -0.063 0.000 1.082 5 I HN 0.074 nan 8.210 nan 0.000 0.420 6 T N -1.775 112.753 114.554 -0.044 0.000 2.867 6 T HA -0.092 4.256 4.350 -0.002 0.000 0.268 6 T C 1.704 176.380 174.700 -0.039 0.000 1.057 6 T CA 0.848 62.924 62.100 -0.040 0.000 1.136 6 T CB -0.207 68.637 68.868 -0.040 0.000 0.874 6 T HN 0.210 nan 8.240 nan 0.000 0.466 7 E N 1.599 121.774 120.200 -0.041 0.000 2.106 7 E HA 0.033 4.381 4.350 -0.002 0.000 0.192 7 E C 2.636 179.214 176.600 -0.035 0.000 0.984 7 E CA 1.247 57.626 56.400 -0.035 0.000 0.806 7 E CB -0.632 29.047 29.700 -0.034 0.000 0.750 7 E HN 0.705 nan 8.360 nan 0.000 0.458 8 A N 1.318 124.112 122.820 -0.043 0.000 1.877 8 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 8 A C 2.331 179.895 177.584 -0.034 0.000 1.186 8 A CA 1.150 53.162 52.037 -0.041 0.000 0.620 8 A CB -0.676 18.291 19.000 -0.056 0.000 0.822 8 A HN 0.156 nan 8.150 nan 0.000 0.443 9 I N -0.275 120.273 120.570 -0.036 0.000 2.179 9 I HA -0.279 3.890 4.170 -0.002 0.000 0.242 9 I C 2.976 179.071 176.117 -0.036 0.000 1.088 9 I CA 1.058 62.337 61.300 -0.036 0.000 1.357 9 I CB -0.317 37.661 38.000 -0.036 0.000 1.051 9 I HN 0.363 nan 8.210 nan 0.000 0.409 10 A N 0.689 123.489 122.820 -0.034 0.000 1.933 10 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 10 A C 2.532 180.099 177.584 -0.027 0.000 1.175 10 A CA 1.889 53.908 52.037 -0.031 0.000 0.628 10 A CB -0.819 18.164 19.000 -0.028 0.000 0.814 10 A HN 0.443 nan 8.150 nan 0.000 0.444 11 A N -0.061 122.744 122.820 -0.025 0.000 1.858 11 A HA 0.138 4.456 4.320 -0.002 0.000 0.216 11 A C 2.542 180.114 177.584 -0.019 0.000 1.190 11 A CA 2.239 54.264 52.037 -0.019 0.000 0.617 11 A CB -1.136 17.854 19.000 -0.017 0.000 0.827 11 A HN 1.104 nan 8.150 nan 0.000 0.443 12 A N -0.378 122.430 122.820 -0.021 0.000 1.902 12 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 12 A C 1.884 179.446 177.584 -0.037 0.000 1.181 12 A CA 2.251 54.276 52.037 -0.020 0.000 0.623 12 A CB -0.629 18.360 19.000 -0.019 0.000 0.818 12 A HN 0.524 nan 8.150 nan 0.000 0.443 13 D N -1.229 119.144 120.400 -0.045 0.000 2.149 13 D HA -0.071 4.568 4.640 -0.002 0.000 0.201 13 D C 1.918 178.194 176.300 -0.040 0.000 0.972 13 D CA 1.664 55.631 54.000 -0.055 0.000 0.835 13 D CB -0.223 40.544 40.800 -0.055 0.000 0.966 13 D HN 0.321 nan 8.370 nan 0.000 0.476 14 T N 0.004 114.541 114.554 -0.030 0.000 2.759 14 T HA -0.154 4.194 4.350 -0.002 0.000 0.269 14 T C 1.588 176.277 174.700 -0.018 0.000 1.042 14 T CA 1.203 63.290 62.100 -0.022 0.000 1.140 14 T CB -0.141 68.717 68.868 -0.017 0.000 0.864 14 T HN 0.320 nan 8.240 nan 0.000 0.455 15 Q N -0.159 119.631 119.800 -0.016 0.000 2.360 15 Q HA 0.310 4.649 4.340 -0.002 0.000 0.202 15 Q C 1.485 177.479 176.000 -0.009 0.000 0.915 15 Q CA 0.172 55.970 55.803 -0.008 0.000 0.943 15 Q CB 0.383 29.120 28.738 -0.002 0.000 1.064 15 Q HN 0.530 nan 8.270 nan 0.000 0.511 16 G N 1.851 110.636 108.800 -0.025 0.000 2.283 16 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.280 16 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.280 16 G C -0.170 174.710 174.900 -0.034 0.000 1.029 16 G CA 0.326 45.404 45.100 -0.037 0.000 0.840 16 G HN 0.198 nan 8.290 nan 0.000 0.505 17 R N -1.496 118.987 120.500 -0.028 0.000 2.732 17 R HA 0.626 4.965 4.340 -0.002 0.000 0.278 17 R C 0.166 176.461 176.300 -0.008 0.000 0.976 17 R CA -0.955 55.164 56.100 0.031 0.000 0.963 17 R CB 0.978 31.310 30.300 0.054 0.000 1.150 17 R HN 0.091 nan 8.270 nan 0.000 0.478 18 F N 1.260 121.207 119.950 -0.006 0.000 2.539 18 F HA 0.055 4.581 4.527 -0.001 0.000 0.340 18 F C 1.047 176.842 175.800 -0.008 0.000 1.185 18 F CA -0.105 57.891 58.000 -0.006 0.000 1.333 18 F CB 0.391 39.388 39.000 -0.004 0.000 1.152 18 F HN 0.157 nan 8.300 nan 0.000 0.602 19 L N 2.105 123.430 121.223 0.169 0.000 2.514 19 L HA 0.088 4.427 4.340 -0.002 0.000 0.280 19 L C 0.479 177.410 176.870 0.102 0.000 1.223 19 L CA 0.057 54.954 54.840 0.095 0.000 0.864 19 L CB 0.188 42.288 42.059 0.068 0.000 1.118 19 L HN 0.752 nan 8.230 nan 0.000 0.494 20 S N 0.743 116.477 115.700 0.057 0.000 2.759 20 S HA 0.294 4.763 4.470 -0.002 0.000 0.310 20 S C 0.512 175.124 174.600 0.020 0.000 1.123 20 S CA -0.776 57.448 58.200 0.039 0.000 0.959 20 S CB 1.354 64.573 63.200 0.031 0.000 1.172 20 S HN 0.567 nan 8.310 nan 0.000 0.539 21 N N 0.378 119.085 118.700 0.012 0.000 2.364 21 N HA -0.042 4.696 4.740 -0.002 0.000 0.183 21 N C 1.461 176.969 175.510 -0.002 0.000 1.022 21 N CA 1.784 54.837 53.050 0.004 0.000 0.883 21 N CB -0.598 37.890 38.487 0.003 0.000 0.965 21 N HN 0.703 nan 8.380 nan 0.000 0.438 22 T N -0.062 114.491 114.554 -0.001 0.000 2.684 22 T HA -0.117 4.231 4.350 -0.002 0.000 0.267 22 T C 1.437 176.128 174.700 -0.015 0.000 1.036 22 T CA 1.448 63.544 62.100 -0.006 0.000 1.148 22 T CB -0.279 68.588 68.868 -0.002 0.000 0.863 22 T HN 0.310 nan 8.240 nan 0.000 0.436 23 E N 0.989 121.180 120.200 -0.014 0.000 2.107 23 E HA 0.111 4.460 4.350 -0.002 0.000 0.191 23 E C 2.186 178.760 176.600 -0.044 0.000 0.982 23 E CA 0.437 56.820 56.400 -0.028 0.000 0.809 23 E CB -0.467 29.221 29.700 -0.019 0.000 0.756 23 E HN 0.389 nan 8.360 nan 0.000 0.459 24 L N 0.541 121.746 121.223 -0.030 0.000 2.131 24 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 24 L C 2.344 179.181 176.870 -0.055 0.000 1.092 24 L CA 1.211 56.027 54.840 -0.040 0.000 0.759 24 L CB -0.442 41.611 42.059 -0.008 0.000 0.903 24 L HN 0.200 nan 8.230 nan 0.000 0.435 25 Q N -0.073 119.704 119.800 -0.038 0.000 2.084 25 Q HA -0.199 4.140 4.340 -0.002 0.000 0.202 25 Q C 2.483 178.447 176.000 -0.060 0.000 0.978 25 Q CA 1.691 57.473 55.803 -0.035 0.000 0.844 25 Q CB -0.248 28.478 28.738 -0.021 0.000 0.898 25 Q HN 0.564 nan 8.270 nan 0.000 0.426 26 A N 0.242 123.021 122.820 -0.069 0.000 1.877 26 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 26 A C 2.310 179.806 177.584 -0.146 0.000 1.186 26 A CA 1.517 53.504 52.037 -0.083 0.000 0.620 26 A CB -0.740 18.218 19.000 -0.070 0.000 0.822 26 A HN 0.227 nan 8.150 nan 0.000 0.443 27 V N 0.420 120.208 119.914 -0.210 0.000 2.427 27 V HA -0.239 3.880 4.120 -0.002 0.000 0.248 27 V C 2.284 178.059 176.094 -0.532 0.000 1.051 27 V CA 2.382 64.430 62.300 -0.420 0.000 1.048 27 V CB -0.851 30.706 31.823 -0.444 0.000 0.666 27 V HN 0.716 nan 8.190 nan 0.000 0.456 28 D N 0.573 120.814 120.400 -0.265 0.000 2.149 28 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 28 D C 2.187 178.465 176.300 -0.036 0.000 0.990 28 D CA 1.499 55.444 54.000 -0.091 0.000 0.839 28 D CB -0.352 40.451 40.800 0.006 0.000 0.948 28 D HN 0.357 nan 8.370 nan 0.000 0.460 29 G N -0.008 108.754 108.800 -0.064 0.000 2.418 29 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.217 29 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.217 29 G C 1.781 176.672 174.900 -0.015 0.000 1.158 29 G CA 0.940 46.025 45.100 -0.025 0.000 0.771 29 G HN 0.213 nan 8.290 nan 0.000 0.545 30 R N 0.545 120.998 120.500 -0.078 0.000 2.083 30 R HA -0.012 4.327 4.340 -0.002 0.000 0.237 30 R C 2.271 178.628 176.300 0.096 0.000 1.137 30 R CA 1.561 57.636 56.100 -0.042 0.000 0.951 30 R CB -1.151 29.069 30.300 -0.133 0.000 0.851 30 R HN 0.448 nan 8.270 nan 0.000 0.434 31 F N 0.522 120.476 119.950 0.007 0.000 2.171 31 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 31 F C 2.201 178.006 175.800 0.007 0.000 1.090 31 F CA 0.951 58.955 58.000 0.006 0.000 1.293 31 F CB -0.076 38.927 39.000 0.005 0.000 1.013 31 F HN 0.094 nan 8.300 nan 0.000 0.486 32 K N -0.024 120.491 120.400 0.191 0.000 2.062 32 K HA -0.146 4.172 4.320 -0.002 0.000 0.205 32 K C 2.018 178.667 176.600 0.082 0.000 1.051 32 K CA 0.787 57.140 56.287 0.110 0.000 0.941 32 K CB -0.152 32.393 32.500 0.076 0.000 0.719 32 K HN -0.076 nan 8.250 nan 0.000 0.440 33 R N 1.247 121.793 120.500 0.077 0.000 2.189 33 R HA 0.011 4.349 4.340 -0.002 0.000 0.223 33 R C 1.779 178.122 176.300 0.072 0.000 1.092 33 R CA 1.247 57.383 56.100 0.061 0.000 0.989 33 R CB -0.512 29.818 30.300 0.051 0.000 0.876 33 R HN 0.195 nan 8.270 nan 0.000 0.457 34 A N -0.258 122.619 122.820 0.096 0.000 2.024 34 A HA -0.104 4.214 4.320 -0.002 0.000 0.220 34 A C 2.151 179.771 177.584 0.059 0.000 1.164 34 A CA 1.594 53.684 52.037 0.089 0.000 0.643 34 A CB -0.575 18.498 19.000 0.122 0.000 0.806 34 A HN 0.167 nan 8.150 nan 0.000 0.451 35 V N -0.123 119.822 119.914 0.051 0.000 2.233 35 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 35 V C 3.069 179.181 176.094 0.029 0.000 1.050 35 V CA 2.218 64.537 62.300 0.033 0.000 1.010 35 V CB -1.385 30.454 31.823 0.027 0.000 0.637 35 V HN 0.622 nan 8.190 nan 0.000 0.444 36 A N -0.386 122.453 122.820 0.032 0.000 1.902 36 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 36 A C 2.456 180.059 177.584 0.033 0.000 1.181 36 A CA 2.310 54.364 52.037 0.027 0.000 0.623 36 A CB -0.713 18.303 19.000 0.026 0.000 0.818 36 A HN 0.534 nan 8.150 nan 0.000 0.443 37 S N -0.401 115.330 115.700 0.051 0.000 2.368 37 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 37 S C 1.982 176.609 174.600 0.044 0.000 1.029 37 S CA 1.543 59.783 58.200 0.066 0.000 0.988 37 S CB -0.280 62.972 63.200 0.087 0.000 0.838 37 S HN 0.477 nan 8.310 nan 0.000 0.462 38 M N 1.293 120.915 119.600 0.036 0.000 2.200 38 M HA 0.001 4.479 4.480 -0.002 0.000 0.265 38 M C 2.242 178.554 176.300 0.019 0.000 1.066 38 M CA 1.096 56.413 55.300 0.027 0.000 1.127 38 M CB -1.139 31.475 32.600 0.024 0.000 1.379 38 M HN 0.441 nan 8.290 nan 0.000 0.420 39 E N 0.558 120.767 120.200 0.015 0.000 2.058 39 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 39 E C 1.960 178.559 176.600 -0.002 0.000 0.997 39 E CA 1.516 57.920 56.400 0.007 0.000 0.801 39 E CB 0.113 29.816 29.700 0.005 0.000 0.746 39 E HN 0.408 nan 8.360 nan 0.000 0.450 40 A N 1.315 124.132 122.820 -0.006 0.000 1.877 40 A HA -0.106 4.212 4.320 -0.002 0.000 0.216 40 A C 2.433 180.010 177.584 -0.012 0.000 1.186 40 A CA 1.976 53.995 52.037 -0.030 0.000 0.620 40 A CB -0.853 18.130 19.000 -0.030 0.000 0.822 40 A HN 0.433 nan 8.150 nan 0.000 0.443 41 A N -0.354 122.472 122.820 0.010 0.000 1.902 41 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 41 A C 2.265 179.860 177.584 0.020 0.000 1.181 41 A CA 1.619 53.667 52.037 0.019 0.000 0.623 41 A CB -0.444 18.574 19.000 0.030 0.000 0.818 41 A HN 0.557 nan 8.150 nan 0.000 0.443 42 R N -0.697 119.813 120.500 0.017 0.000 2.075 42 R HA -0.009 4.329 4.340 -0.002 0.000 0.232 42 R C 2.533 178.843 176.300 0.017 0.000 1.126 42 R CA 1.111 57.222 56.100 0.019 0.000 0.963 42 R CB -0.434 29.876 30.300 0.016 0.000 0.858 42 R HN 0.507 nan 8.270 nan 0.000 0.435 43 A N 1.280 124.106 122.820 0.010 0.000 1.877 43 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 43 A C 2.169 179.766 177.584 0.022 0.000 1.186 43 A CA 1.196 53.240 52.037 0.012 0.000 0.620 43 A CB -0.591 18.408 19.000 -0.002 0.000 0.822 43 A HN 0.173 nan 8.150 nan 0.000 0.443 44 L N -0.724 120.509 121.223 0.016 0.000 2.083 44 L HA -0.159 4.180 4.340 -0.002 0.000 0.209 44 L C 2.781 179.673 176.870 0.037 0.000 1.083 44 L CA 1.705 56.566 54.840 0.035 0.000 0.752 44 L CB -0.842 41.236 42.059 0.031 0.000 0.899 44 L HN 0.361 nan 8.230 nan 0.000 0.433 45 T N -0.572 113.998 114.554 0.028 0.000 2.708 45 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 45 T C 1.696 176.414 174.700 0.030 0.000 1.037 45 T CA 1.351 63.468 62.100 0.028 0.000 1.146 45 T CB -0.234 68.652 68.868 0.030 0.000 0.865 45 T HN 0.299 nan 8.240 nan 0.000 0.435 46 N N 1.892 120.609 118.700 0.029 0.000 2.223 46 N HA -0.028 4.711 4.740 -0.002 0.000 0.185 46 N C 1.081 176.611 175.510 0.032 0.000 1.016 46 N CA 0.784 53.851 53.050 0.028 0.000 0.863 46 N CB -0.275 38.227 38.487 0.025 0.000 0.983 46 N HN 0.429 nan 8.380 nan 0.000 0.429 47 N N 0.421 119.145 118.700 0.040 0.000 2.279 47 N HA 0.197 4.936 4.740 -0.002 0.000 0.226 47 N C 0.911 176.454 175.510 0.055 0.000 1.126 47 N CA -0.057 53.022 53.050 0.048 0.000 0.846 47 N CB 0.685 39.205 38.487 0.056 0.000 1.050 47 N HN 0.131 nan 8.380 nan 0.000 0.502 48 A N 0.884 123.733 122.820 0.048 0.000 1.877 48 A HA -0.223 4.096 4.320 -0.002 0.000 0.216 48 A C 2.278 179.892 177.584 0.049 0.000 1.186 48 A CA 1.352 53.419 52.037 0.050 0.000 0.620 48 A CB -0.309 18.714 19.000 0.039 0.000 0.822 48 A HN 0.189 nan 8.150 nan 0.000 0.443 49 Q N 0.698 120.522 119.800 0.039 0.000 2.050 49 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 49 Q C 2.307 178.328 176.000 0.034 0.000 0.980 49 Q CA 2.639 58.460 55.803 0.031 0.000 0.840 49 Q CB -0.435 28.317 28.738 0.023 0.000 0.898 49 Q HN 0.760 nan 8.270 nan 0.000 0.424 50 S N -0.564 115.164 115.700 0.046 0.000 2.382 50 S HA -0.127 4.341 4.470 -0.002 0.000 0.228 50 S C 1.968 176.623 174.600 0.092 0.000 1.027 50 S CA 1.159 59.394 58.200 0.057 0.000 0.991 50 S CB -0.603 62.634 63.200 0.062 0.000 0.823 50 S HN 0.435 nan 8.310 nan 0.000 0.469 51 L N 0.640 121.930 121.223 0.113 0.000 2.046 51 L HA -0.014 4.325 4.340 -0.002 0.000 0.208 51 L C 2.630 179.572 176.870 0.120 0.000 1.077 51 L CA 1.309 56.256 54.840 0.177 0.000 0.747 51 L CB -0.593 41.559 42.059 0.154 0.000 0.896 51 L HN 0.309 nan 8.230 nan 0.000 0.432 52 I N -0.223 120.381 120.570 0.057 0.000 2.179 52 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 52 I C 2.136 178.215 176.117 -0.063 0.000 1.088 52 I CA 1.280 62.584 61.300 0.007 0.000 1.357 52 I CB -0.407 37.600 38.000 0.013 0.000 1.051 52 I HN 0.244 nan 8.210 nan 0.000 0.409 53 D N 0.986 121.358 120.400 -0.046 0.000 2.104 53 D HA -0.151 4.488 4.640 -0.002 0.000 0.194 53 D C 2.219 178.413 176.300 -0.176 0.000 0.994 53 D CA 1.707 55.660 54.000 -0.078 0.000 0.830 53 D CB -0.741 40.040 40.800 -0.032 0.000 0.959 53 D HN 0.395 nan 8.370 nan 0.000 0.452 54 G N 0.558 109.252 108.800 -0.178 0.000 2.422 54 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.218 54 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.218 54 G C 1.697 175.969 174.900 -1.045 0.000 1.146 54 G CA 1.222 46.054 45.100 -0.446 0.000 0.769 54 G HN 0.405 nan 8.290 nan 0.000 0.547 55 A N 1.184 123.557 122.820 -0.746 0.000 1.902 55 A HA 0.288 4.607 4.320 -0.002 0.000 0.217 55 A C 2.818 180.092 177.584 -0.516 0.000 1.181 55 A CA 2.165 53.823 52.037 -0.632 0.000 0.623 55 A CB -0.770 18.154 19.000 -0.126 0.000 0.818 55 A HN 0.756 nan 8.150 nan 0.000 0.443 56 A N -0.871 121.678 122.820 -0.452 0.000 1.902 56 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 56 A C 2.156 179.219 177.584 -0.869 0.000 1.181 56 A CA 2.167 53.825 52.037 -0.631 0.000 0.623 56 A CB -0.536 18.203 19.000 -0.435 0.000 0.818 56 A HN 0.530 nan 8.150 nan 0.000 0.443 57 Q N -0.168 119.316 119.800 -0.526 0.000 2.170 57 Q HA -0.004 4.335 4.340 -0.002 0.000 0.203 57 Q C 1.987 177.789 176.000 -0.331 0.000 0.976 57 Q CA 1.928 57.536 55.803 -0.325 0.000 0.858 57 Q CB -0.614 28.015 28.738 -0.182 0.000 0.907 57 Q HN 0.565 nan 8.270 nan 0.000 0.433 58 A N -0.612 121.945 122.820 -0.438 0.000 1.902 58 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 58 A C 2.224 179.673 177.584 -0.225 0.000 1.181 58 A CA 1.729 53.593 52.037 -0.289 0.000 0.623 58 A CB -0.850 17.966 19.000 -0.306 0.000 0.818 58 A HN 0.270 nan 8.150 nan 0.000 0.443 59 V N -1.157 118.567 119.914 -0.317 0.000 2.343 59 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 59 V C 2.421 178.443 176.094 -0.120 0.000 1.051 59 V CA 1.916 64.097 62.300 -0.199 0.000 1.036 59 V CB -1.216 30.404 31.823 -0.339 0.000 0.654 59 V HN 0.635 nan 8.190 nan 0.000 0.451 60 Y N 0.783 120.988 120.300 -0.158 0.000 2.242 60 Y HA -0.156 4.393 4.550 -0.002 0.000 0.291 60 Y C 2.645 178.461 175.900 -0.140 0.000 1.137 60 Y CA 0.867 58.861 58.100 -0.176 0.000 1.181 60 Y CB -1.037 37.316 38.460 -0.178 0.000 0.989 60 Y HN 0.336 nan 8.280 nan 0.000 0.527 61 Q N -0.144 119.649 119.800 -0.012 0.000 2.119 61 Q HA -0.191 4.147 4.340 -0.002 0.000 0.201 61 Q C 2.185 178.117 176.000 -0.113 0.000 0.972 61 Q CA 1.586 57.358 55.803 -0.051 0.000 0.847 61 Q CB -0.103 28.598 28.738 -0.061 0.000 0.903 61 Q HN 0.203 nan 8.270 nan 0.000 0.433 62 K N 0.302 120.583 120.400 -0.199 0.000 2.062 62 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 62 K C -0.187 176.085 176.600 -0.548 0.000 1.051 62 K CA 0.996 57.016 56.287 -0.445 0.000 0.941 62 K CB 0.235 32.338 32.500 -0.662 0.000 0.719 62 K HN 0.015 nan 8.250 nan 0.000 0.440 63 F N 0.477 120.407 119.950 -0.035 0.000 2.438 63 F HA 0.357 4.883 4.527 -0.002 0.000 0.315 63 F C -2.052 173.616 175.800 -0.221 0.000 1.258 63 F CA -2.598 55.352 58.000 -0.084 0.000 1.180 63 F CB 1.367 40.251 39.000 -0.193 0.000 1.412 63 F HN -0.014 nan 8.300 nan 0.000 0.544 64 P HA -0.245 nan 4.420 nan 0.000 0.217 64 P C 1.673 178.937 177.300 -0.060 0.000 1.148 64 P CA 1.532 64.625 63.100 -0.011 0.000 0.828 64 P CB -0.227 31.488 31.700 0.025 0.000 0.783 65 Y N -0.368 119.927 120.300 -0.008 0.000 2.315 65 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 65 Y C 1.943 177.720 175.900 -0.205 0.000 1.154 65 Y CA 1.576 59.619 58.100 -0.095 0.000 1.229 65 Y CB -2.435 35.984 38.460 -0.068 0.000 0.980 65 Y HN -0.020 nan 8.280 nan 0.000 0.540 66 T N -2.601 111.503 114.554 -0.750 0.000 3.007 66 T HA -0.146 4.203 4.350 -0.002 0.000 0.270 66 T C 1.557 176.026 174.700 -0.385 0.000 1.107 66 T CA 1.282 63.014 62.100 -0.613 0.000 1.118 66 T CB -0.966 67.435 68.868 -0.778 0.000 0.889 66 T HN 0.661 nan 8.240 nan 0.000 0.506 67 T N -0.866 113.482 114.554 -0.343 0.000 3.065 67 T HA 0.087 4.436 4.350 -0.002 0.000 0.252 67 T C 1.883 176.455 174.700 -0.214 0.000 1.099 67 T CA 0.859 62.751 62.100 -0.346 0.000 1.063 67 T CB -0.225 68.436 68.868 -0.345 0.000 0.948 67 T HN 0.583 nan 8.240 nan 0.000 0.506 68 T N -1.632 112.821 114.554 -0.168 0.000 2.964 68 T HA 0.418 4.766 4.350 -0.002 0.000 0.250 68 T C 0.594 175.235 174.700 -0.098 0.000 0.982 68 T CA -0.501 61.533 62.100 -0.110 0.000 0.959 68 T CB -0.310 68.512 68.868 -0.076 0.000 1.141 68 T HN 0.327 nan 8.240 nan 0.000 0.494 69 M N 2.930 122.427 119.600 -0.171 0.000 2.228 69 M HA 0.237 4.716 4.480 -0.002 0.000 0.351 69 M C -0.493 175.776 176.300 -0.050 0.000 1.233 69 M CA -0.393 54.782 55.300 -0.208 0.000 1.129 69 M CB 0.713 32.983 32.600 -0.550 0.000 1.604 69 M HN 0.065 nan 8.290 nan 0.000 0.457 70 Q N 3.335 123.162 119.800 0.045 0.000 2.313 70 Q HA 0.523 4.862 4.340 -0.002 0.000 0.266 70 Q C -0.113 176.077 176.000 0.316 0.000 0.989 70 Q CA 0.404 56.288 55.803 0.136 0.000 0.890 70 Q CB 0.948 29.737 28.738 0.085 0.000 1.200 70 Q HN 0.947 nan 8.270 nan 0.000 0.396 71 G N 0.244 109.227 108.800 0.304 0.000 2.329 71 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.308 71 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.308 71 G C 0.236 175.209 174.900 0.121 0.000 1.587 71 G CA -0.122 45.113 45.100 0.226 0.000 0.978 71 G HN 0.449 nan 8.290 nan 0.000 0.685 72 S N -0.146 115.580 115.700 0.043 0.000 2.481 72 S HA -0.112 4.357 4.470 -0.002 0.000 0.231 72 S C 1.893 176.483 174.600 -0.018 0.000 0.996 72 S CA 1.610 59.827 58.200 0.027 0.000 0.942 72 S CB 0.010 63.235 63.200 0.042 0.000 0.768 72 S HN 1.008 nan 8.310 nan 0.000 0.520 73 Q N -0.016 119.702 119.800 -0.137 0.000 2.472 73 Q HA 0.063 4.402 4.340 -0.002 0.000 0.208 73 Q C -0.477 175.387 176.000 -0.226 0.000 0.958 73 Q CA 0.407 56.108 55.803 -0.171 0.000 0.932 73 Q CB -0.551 28.052 28.738 -0.226 0.000 1.007 73 Q HN 0.644 nan 8.270 nan 0.000 0.508 74 Y N 0.075 120.420 120.300 0.074 0.000 2.534 74 Y HA 0.571 5.120 4.550 -0.002 0.000 0.329 74 Y C 0.690 176.509 175.900 -0.134 0.000 1.154 74 Y CA -1.140 56.916 58.100 -0.073 0.000 1.192 74 Y CB 1.230 39.666 38.460 -0.041 0.000 1.275 74 Y HN 0.005 nan 8.280 nan 0.000 0.491 75 A N 0.201 122.984 122.820 -0.063 0.000 2.929 75 A HA 0.244 4.563 4.320 -0.002 0.000 0.279 75 A C 0.666 178.119 177.584 -0.219 0.000 1.418 75 A CA 0.226 52.161 52.037 -0.170 0.000 1.035 75 A CB -1.272 17.571 19.000 -0.262 0.000 1.047 75 A HN 0.655 nan 8.150 nan 0.000 0.609 76 S N -0.928 114.716 115.700 -0.094 0.000 2.577 76 S HA 0.191 4.660 4.470 -0.002 0.000 0.219 76 S C 0.676 175.234 174.600 -0.069 0.000 0.962 76 S CA 0.381 58.523 58.200 -0.097 0.000 0.921 76 S CB -0.484 62.694 63.200 -0.038 0.000 0.789 76 S HN 0.737 nan 8.310 nan 0.000 0.497 77 T N -2.473 112.044 114.554 -0.062 0.000 2.887 77 T HA 0.590 4.939 4.350 -0.002 0.000 0.292 77 T C -2.786 171.880 174.700 -0.056 0.000 1.087 77 T CA -1.782 60.291 62.100 -0.045 0.000 1.009 77 T CB 1.398 70.256 68.868 -0.016 0.000 1.203 77 T HN -0.254 nan 8.240 nan 0.000 0.518 78 P HA 0.010 nan 4.420 nan 0.000 0.218 78 P C 1.206 178.487 177.300 -0.032 0.000 1.149 78 P CA 0.988 64.064 63.100 -0.041 0.000 0.817 78 P CB 0.143 31.826 31.700 -0.030 0.000 0.785 79 E N -0.647 119.539 120.200 -0.024 0.000 2.072 79 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 79 E C 2.313 178.901 176.600 -0.021 0.000 0.985 79 E CA 1.239 57.629 56.400 -0.018 0.000 0.801 79 E CB -0.879 28.816 29.700 -0.009 0.000 0.750 79 E HN 0.237 nan 8.360 nan 0.000 0.452 80 G N 1.482 110.268 108.800 -0.024 0.000 2.408 80 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 80 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 80 G C 1.432 176.312 174.900 -0.033 0.000 1.150 80 G CA 0.573 45.657 45.100 -0.025 0.000 0.776 80 G HN 0.099 nan 8.290 nan 0.000 0.542 81 K N 0.503 120.872 120.400 -0.051 0.000 2.057 81 K HA 0.056 4.375 4.320 -0.002 0.000 0.207 81 K C 2.911 179.511 176.600 0.001 0.000 1.049 81 K CA 1.015 57.285 56.287 -0.028 0.000 0.931 81 K CB -0.176 32.284 32.500 -0.067 0.000 0.714 81 K HN 0.268 nan 8.250 nan 0.000 0.440 82 A N 1.677 124.486 122.820 -0.019 0.000 1.930 82 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 82 A C 1.852 179.410 177.584 -0.043 0.000 1.175 82 A CA 1.256 53.277 52.037 -0.027 0.000 0.627 82 A CB -0.155 18.828 19.000 -0.027 0.000 0.815 82 A HN 0.057 nan 8.150 nan 0.000 0.443 83 K N -0.445 119.933 120.400 -0.036 0.000 2.057 83 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 83 K C 2.145 178.726 176.600 -0.033 0.000 1.049 83 K CA 1.371 57.630 56.287 -0.047 0.000 0.931 83 K CB -1.130 31.355 32.500 -0.025 0.000 0.714 83 K HN 0.584 nan 8.250 nan 0.000 0.440 84 C N 0.963 120.262 119.300 -0.001 0.000 2.446 84 C HA 0.015 4.473 4.460 -0.002 0.000 0.277 84 C C 2.840 177.820 174.990 -0.018 0.000 1.275 84 C CA 1.045 60.070 59.018 0.011 0.000 1.727 84 C CB -0.918 26.832 27.740 0.017 0.000 2.010 84 C HN 0.522 nan 8.230 nan 0.000 0.486 85 A N 0.653 123.457 122.820 -0.027 0.000 1.908 85 A HA -0.213 4.105 4.320 -0.002 0.000 0.218 85 A C 2.396 179.930 177.584 -0.084 0.000 1.181 85 A CA 1.871 53.880 52.037 -0.047 0.000 0.627 85 A CB -0.853 18.128 19.000 -0.031 0.000 0.818 85 A HN 0.748 nan 8.150 nan 0.000 0.445 86 R N -0.291 120.123 120.500 -0.143 0.000 2.094 86 R HA -0.213 4.126 4.340 -0.002 0.000 0.239 86 R C 1.494 177.495 176.300 -0.498 0.000 1.137 86 R CA 2.182 58.083 56.100 -0.332 0.000 0.943 86 R CB -0.510 29.566 30.300 -0.374 0.000 0.850 86 R HN 0.450 nan 8.270 nan 0.000 0.433 87 D N 0.393 120.630 120.400 -0.272 0.000 2.117 87 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 87 D C 1.958 178.407 176.300 0.247 0.000 0.987 87 D CA 1.325 55.312 54.000 -0.021 0.000 0.829 87 D CB -0.196 40.786 40.800 0.303 0.000 0.961 87 D HN 0.355 nan 8.370 nan 0.000 0.460 88 I N 0.756 121.432 120.570 0.177 0.000 2.226 88 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 88 I C 2.511 178.742 176.117 0.190 0.000 1.100 88 I CA 1.325 62.740 61.300 0.192 0.000 1.374 88 I CB -0.496 37.529 38.000 0.042 0.000 1.057 88 I HN 0.028 nan 8.210 nan 0.000 0.413 89 G N 0.128 108.980 108.800 0.087 0.000 2.422 89 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 89 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 89 G C 1.453 176.472 174.900 0.199 0.000 1.146 89 G CA 0.542 45.701 45.100 0.098 0.000 0.769 89 G HN 0.220 nan 8.290 nan 0.000 0.547 90 Y N -0.009 120.333 120.300 0.069 0.000 2.128 90 Y HA -0.094 4.455 4.550 -0.002 0.000 0.284 90 Y C 2.606 178.501 175.900 -0.008 0.000 1.154 90 Y CA 0.343 58.441 58.100 -0.003 0.000 1.149 90 Y CB -1.296 37.144 38.460 -0.034 0.000 0.976 90 Y HN 0.281 nan 8.280 nan 0.000 0.505 91 Y N -0.838 119.571 120.300 0.182 0.000 2.128 91 Y HA -0.246 4.302 4.550 -0.002 0.000 0.284 91 Y C 2.512 178.458 175.900 0.077 0.000 1.154 91 Y CA 1.520 59.693 58.100 0.121 0.000 1.149 91 Y CB -0.784 37.762 38.460 0.144 0.000 0.976 91 Y HN 0.097 nan 8.280 nan 0.000 0.505 92 L N 0.324 121.682 121.223 0.226 0.000 2.056 92 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 92 L C 2.461 179.334 176.870 0.005 0.000 1.078 92 L CA 1.623 56.538 54.840 0.125 0.000 0.749 92 L CB -0.644 41.482 42.059 0.111 0.000 0.901 92 L HN 0.066 nan 8.230 nan 0.000 0.433 93 R N -1.199 119.260 120.500 -0.068 0.000 2.091 93 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 93 R C 2.129 178.106 176.300 -0.540 0.000 1.136 93 R CA 1.909 57.814 56.100 -0.325 0.000 0.959 93 R CB -0.148 29.966 30.300 -0.309 0.000 0.856 93 R HN 0.302 nan 8.270 nan 0.000 0.437 94 M N -0.076 119.358 119.600 -0.276 0.000 2.159 94 M HA -0.129 4.350 4.480 -0.002 0.000 0.263 94 M C 2.258 178.523 176.300 -0.057 0.000 1.063 94 M CA 1.176 56.392 55.300 -0.140 0.000 1.110 94 M CB -0.629 31.960 32.600 -0.018 0.000 1.374 94 M HN 0.086 nan 8.290 nan 0.000 0.411 95 V N 0.733 120.641 119.914 -0.008 0.000 2.343 95 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 95 V C 2.701 178.771 176.094 -0.040 0.000 1.051 95 V CA 2.294 64.610 62.300 0.027 0.000 1.036 95 V CB -1.481 30.413 31.823 0.119 0.000 0.654 95 V HN 0.627 nan 8.190 nan 0.000 0.451 96 T N -2.146 112.374 114.554 -0.057 0.000 2.746 96 T HA -0.245 4.103 4.350 -0.002 0.000 0.267 96 T C 1.891 176.624 174.700 0.055 0.000 1.039 96 T CA 1.667 63.753 62.100 -0.023 0.000 1.142 96 T CB -0.545 68.306 68.868 -0.027 0.000 0.866 96 T HN 0.384 nan 8.240 nan 0.000 0.444 97 Y N 1.182 121.453 120.300 -0.048 0.000 2.181 97 Y HA 0.043 4.592 4.550 -0.002 0.000 0.288 97 Y C 3.224 179.028 175.900 -0.159 0.000 1.146 97 Y CA -0.733 57.330 58.100 -0.062 0.000 1.164 97 Y CB -1.460 36.996 38.460 -0.006 0.000 0.982 97 Y HN 0.360 nan 8.280 nan 0.000 0.515 98 C N -0.268 118.957 119.300 -0.124 0.000 2.425 98 C HA -0.159 4.300 4.460 -0.002 0.000 0.277 98 C C 2.900 177.550 174.990 -0.566 0.000 1.280 98 C CA 0.614 59.338 59.018 -0.489 0.000 1.744 98 C CB -1.488 25.700 27.740 -0.921 0.000 1.989 98 C HN 0.470 nan 8.230 nan 0.000 0.491 99 L N 0.174 121.175 121.223 -0.370 0.000 2.046 99 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 99 L C 2.594 179.437 176.870 -0.046 0.000 1.077 99 L CA 1.211 55.967 54.840 -0.140 0.000 0.747 99 L CB -0.636 41.415 42.059 -0.013 0.000 0.896 99 L HN 0.189 nan 8.230 nan 0.000 0.432 100 V N -0.129 119.773 119.914 -0.021 0.000 2.358 100 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 100 V C 2.526 178.616 176.094 -0.007 0.000 1.047 100 V CA 1.852 64.158 62.300 0.010 0.000 1.035 100 V CB -0.708 31.140 31.823 0.042 0.000 0.658 100 V HN 0.483 nan 8.190 nan 0.000 0.452 101 A N -0.808 121.986 122.820 -0.043 0.000 2.169 101 A HA 0.358 4.677 4.320 -0.002 0.000 0.212 101 A C 1.980 179.543 177.584 -0.036 0.000 1.153 101 A CA 1.049 53.059 52.037 -0.046 0.000 0.756 101 A CB -0.451 18.502 19.000 -0.078 0.000 0.813 101 A HN 1.242 nan 8.150 nan 0.000 0.471 102 G N -2.380 106.399 108.800 -0.036 0.000 2.160 102 G HA2 0.182 4.141 3.960 -0.002 0.000 0.251 102 G HA3 0.182 4.141 3.960 -0.002 0.000 0.251 102 G C 0.657 175.585 174.900 0.046 0.000 1.008 102 G CA 0.555 45.672 45.100 0.029 0.000 0.724 102 G HN 1.851 nan 8.290 nan 0.000 0.514 103 G N -2.554 106.221 108.800 -0.042 0.000 2.548 103 G HA2 0.687 4.646 3.960 -0.002 0.000 0.301 103 G HA3 0.687 4.646 3.960 -0.002 0.000 0.301 103 G C 0.642 175.469 174.900 -0.122 0.000 1.349 103 G CA 0.856 45.961 45.100 0.008 0.000 0.792 103 G HN 1.236 nan 8.290 nan 0.000 0.481 104 T N -2.055 112.445 114.554 -0.091 0.000 3.113 104 T HA 0.182 4.531 4.350 -0.002 0.000 0.256 104 T C 2.318 176.942 174.700 -0.125 0.000 1.131 104 T CA 1.654 63.641 62.100 -0.189 0.000 1.074 104 T CB -0.009 68.579 68.868 -0.467 0.000 0.944 104 T HN 1.139 nan 8.240 nan 0.000 0.516 105 G N 2.843 111.570 108.800 -0.123 0.000 2.513 105 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.219 105 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.219 105 G C -0.592 174.176 174.900 -0.220 0.000 1.160 105 G CA 0.856 45.872 45.100 -0.140 0.000 0.767 105 G HN 0.470 nan 8.290 nan 0.000 0.571 106 P HA -0.076 nan 4.420 nan 0.000 0.215 106 P C 2.090 179.271 177.300 -0.197 0.000 1.157 106 P CA 1.073 63.992 63.100 -0.302 0.000 0.863 106 P CB -0.149 31.543 31.700 -0.013 0.000 0.787 107 M N -0.552 119.023 119.600 -0.043 0.000 2.117 107 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 107 M C 1.269 177.583 176.300 0.023 0.000 1.065 107 M CA 1.939 57.262 55.300 0.038 0.000 1.114 107 M CB -0.506 32.172 32.600 0.130 0.000 1.361 107 M HN -0.185 nan 8.290 nan 0.000 0.408 108 D N 0.189 120.602 120.400 0.021 0.000 2.104 108 D HA -0.231 4.408 4.640 -0.002 0.000 0.194 108 D C 1.791 178.059 176.300 -0.054 0.000 0.994 108 D CA 1.750 55.765 54.000 0.026 0.000 0.830 108 D CB -0.343 40.474 40.800 0.028 0.000 0.959 108 D HN 0.599 nan 8.370 nan 0.000 0.452 109 E N -0.933 119.155 120.200 -0.186 0.000 2.076 109 E HA -0.138 4.211 4.350 -0.002 0.000 0.190 109 E C 1.487 178.043 176.600 -0.074 0.000 0.979 109 E CA 0.631 56.902 56.400 -0.215 0.000 0.807 109 E CB 0.072 29.505 29.700 -0.444 0.000 0.761 109 E HN 0.238 nan 8.360 nan 0.000 0.454 110 Y N -0.506 119.775 120.300 -0.032 0.000 2.510 110 Y HA 0.188 4.738 4.550 -0.002 0.000 0.273 110 Y C 1.713 177.553 175.900 -0.100 0.000 1.119 110 Y CA 0.232 58.294 58.100 -0.063 0.000 1.286 110 Y CB 0.194 38.622 38.460 -0.054 0.000 1.061 110 Y HN 0.127 nan 8.280 nan 0.000 0.542 111 L N -2.029 119.214 121.223 0.034 0.000 2.678 111 L HA 0.242 4.581 4.340 -0.002 0.000 0.211 111 L C 1.613 178.444 176.870 -0.065 0.000 1.043 111 L CA 0.480 55.273 54.840 -0.077 0.000 0.881 111 L CB -0.068 41.875 42.059 -0.192 0.000 1.361 111 L HN -0.107 nan 8.230 nan 0.000 0.484 112 I N 1.220 121.775 120.570 -0.025 0.000 2.406 112 I HA -0.001 4.168 4.170 -0.002 0.000 0.249 112 I C 1.245 177.358 176.117 -0.007 0.000 1.122 112 I CA 0.481 61.773 61.300 -0.012 0.000 1.431 112 I CB -0.192 37.816 38.000 0.014 0.000 1.087 112 I HN 0.233 nan 8.210 nan 0.000 0.424 113 A N 1.017 123.836 122.820 -0.002 0.000 2.491 113 A HA 0.385 4.704 4.320 -0.002 0.000 0.261 113 A C 1.350 178.937 177.584 0.006 0.000 1.101 113 A CA 0.654 52.692 52.037 0.002 0.000 0.772 113 A CB -0.528 18.474 19.000 0.002 0.000 1.043 113 A HN 0.718 nan 8.150 nan 0.000 0.501 114 G N 1.434 110.239 108.800 0.008 0.000 2.179 114 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 114 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 114 G C 0.850 175.760 174.900 0.018 0.000 0.977 114 G CA 0.713 45.823 45.100 0.016 0.000 0.641 114 G HN 1.438 nan 8.290 nan 0.000 0.533 115 L N 2.200 123.425 121.223 0.004 0.000 2.013 115 L HA -0.038 4.300 4.340 -0.002 0.000 0.212 115 L C 3.021 179.898 176.870 0.011 0.000 1.073 115 L CA 3.552 58.391 54.840 -0.001 0.000 0.753 115 L CB -0.807 41.244 42.059 -0.014 0.000 0.890 115 L HN 0.832 nan 8.230 nan 0.000 0.432 116 S N -1.330 114.373 115.700 0.006 0.000 2.368 116 S HA -0.198 4.270 4.470 -0.002 0.000 0.225 116 S C 1.793 176.400 174.600 0.012 0.000 1.030 116 S CA 1.121 59.324 58.200 0.004 0.000 0.999 116 S CB -0.684 62.514 63.200 -0.003 0.000 0.844 116 S HN 0.556 nan 8.310 nan 0.000 0.459 117 E N 1.411 121.621 120.200 0.017 0.000 2.058 117 E HA -0.019 4.330 4.350 -0.002 0.000 0.194 117 E C 1.913 178.544 176.600 0.050 0.000 0.997 117 E CA 1.187 57.599 56.400 0.019 0.000 0.801 117 E CB -0.529 29.182 29.700 0.018 0.000 0.746 117 E HN 0.463 nan 8.360 nan 0.000 0.450 118 I N 1.362 121.992 120.570 0.099 0.000 2.226 118 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 118 I C 1.653 177.910 176.117 0.235 0.000 1.100 118 I CA 1.196 62.630 61.300 0.223 0.000 1.374 118 I CB -0.583 37.530 38.000 0.188 0.000 1.057 118 I HN 0.094 nan 8.210 nan 0.000 0.413 119 N N -0.040 118.728 118.700 0.113 0.000 2.120 119 N HA -0.124 4.614 4.740 -0.002 0.000 0.188 119 N C 2.055 177.596 175.510 0.050 0.000 1.024 119 N CA 1.536 54.635 53.050 0.082 0.000 0.852 119 N CB -0.482 38.021 38.487 0.026 0.000 1.003 119 N HN 0.242 nan 8.380 nan 0.000 0.424 120 S N 0.084 115.794 115.700 0.018 0.000 2.356 120 S HA -0.075 4.394 4.470 -0.002 0.000 0.223 120 S C 2.008 176.581 174.600 -0.044 0.000 1.032 120 S CA 1.406 59.595 58.200 -0.017 0.000 1.005 120 S CB -0.432 62.753 63.200 -0.026 0.000 0.867 120 S HN 0.419 nan 8.310 nan 0.000 0.449 121 T N 1.111 115.619 114.554 -0.077 0.000 2.821 121 T HA 0.038 4.387 4.350 -0.002 0.000 0.267 121 T C 0.994 175.489 174.700 -0.341 0.000 1.046 121 T CA 1.014 62.965 62.100 -0.249 0.000 1.139 121 T CB -0.288 68.331 68.868 -0.415 0.000 0.871 121 T HN 0.346 nan 8.240 nan 0.000 0.454 122 F N 0.928 120.877 119.950 -0.002 0.000 2.693 122 F HA 0.274 4.799 4.527 -0.002 0.000 0.303 122 F C 0.811 176.604 175.800 -0.012 0.000 1.097 122 F CA -0.548 57.455 58.000 0.004 0.000 1.330 122 F CB -0.193 38.825 39.000 0.030 0.000 1.067 122 F HN 0.022 nan 8.300 nan 0.000 0.565 123 D N 1.271 121.716 120.400 0.075 0.000 2.746 123 D HA -0.206 4.433 4.640 -0.002 0.000 0.236 123 D C -0.671 175.612 176.300 -0.030 0.000 1.129 123 D CA 0.417 54.419 54.000 0.004 0.000 0.691 123 D CB -1.128 39.665 40.800 -0.012 0.000 1.077 123 D HN 0.191 nan 8.370 nan 0.000 0.432 124 L N 0.308 121.520 121.223 -0.020 0.000 2.289 124 L HA 0.443 4.781 4.340 -0.002 0.000 0.285 124 L C 0.751 177.337 176.870 -0.474 0.000 1.049 124 L CA -0.814 53.946 54.840 -0.134 0.000 0.804 124 L CB 1.813 44.018 42.059 0.243 0.000 1.195 124 L HN -0.099 nan 8.230 nan 0.000 0.428 125 S N 3.718 118.610 115.700 -1.347 0.000 2.489 125 S HA 0.202 4.671 4.470 -0.002 0.000 0.277 125 S C -1.614 172.653 174.600 -0.555 0.000 1.230 125 S CA -1.046 56.502 58.200 -1.088 0.000 1.053 125 S CB 1.456 63.626 63.200 -1.718 0.000 0.955 125 S HN 0.444 nan 8.310 nan 0.000 0.488 126 P HA -0.087 nan 4.420 nan 0.000 0.216 126 P C 1.154 178.456 177.300 0.002 0.000 1.150 126 P CA 1.023 64.126 63.100 0.005 0.000 0.843 126 P CB 0.094 31.788 31.700 -0.010 0.000 0.787 127 S N -1.996 113.625 115.700 -0.132 0.000 2.442 127 S HA -0.132 4.336 4.470 -0.002 0.000 0.236 127 S C 1.429 176.058 174.600 0.049 0.000 1.007 127 S CA 0.701 58.893 58.200 -0.013 0.000 0.965 127 S CB -0.833 62.362 63.200 -0.009 0.000 0.773 127 S HN 0.217 nan 8.310 nan 0.000 0.504 128 W N 1.065 122.185 121.300 -0.301 0.000 2.354 128 W HA -0.043 4.616 4.660 -0.001 0.000 0.315 128 W C 1.908 178.236 176.519 -0.319 0.000 1.206 128 W CA 0.329 57.429 57.345 -0.408 0.000 1.290 128 W CB -1.650 27.447 29.460 -0.605 0.000 1.152 128 W HN 0.405 nan 8.180 nan 0.000 0.489 129 Y N -0.122 120.236 120.300 0.097 0.000 2.263 129 Y HA -0.106 4.443 4.550 -0.001 0.000 0.292 129 Y C 2.468 178.297 175.900 -0.118 0.000 1.130 129 Y CA 1.087 59.116 58.100 -0.118 0.000 1.179 129 Y CB -1.234 37.064 38.460 -0.270 0.000 0.998 129 Y HN -0.162 nan 8.280 nan 0.000 0.532 130 I N -0.110 120.527 120.570 0.110 0.000 2.208 130 I HA -0.291 3.877 4.170 -0.002 0.000 0.245 130 I C 2.445 178.624 176.117 0.104 0.000 1.097 130 I CA 1.715 63.072 61.300 0.095 0.000 1.363 130 I CB -0.250 37.814 38.000 0.107 0.000 1.051 130 I HN 0.155 nan 8.210 nan 0.000 0.413 131 E N 1.337 121.631 120.200 0.156 0.000 2.051 131 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 131 E C 2.142 178.792 176.600 0.083 0.000 0.991 131 E CA 1.696 58.183 56.400 0.145 0.000 0.799 131 E CB -0.198 29.647 29.700 0.241 0.000 0.748 131 E HN 0.418 nan 8.360 nan 0.000 0.449 132 A N 0.492 123.328 122.820 0.026 0.000 1.865 132 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 132 A C 2.337 179.965 177.584 0.072 0.000 1.191 132 A CA 1.752 53.784 52.037 -0.008 0.000 0.623 132 A CB -0.941 18.010 19.000 -0.081 0.000 0.826 132 A HN 0.348 nan 8.150 nan 0.000 0.444 133 L N -0.829 120.421 121.223 0.046 0.000 2.046 133 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 133 L C 2.592 179.520 176.870 0.096 0.000 1.077 133 L CA 1.785 56.672 54.840 0.078 0.000 0.747 133 L CB -0.402 41.693 42.059 0.060 0.000 0.896 133 L HN 0.355 nan 8.230 nan 0.000 0.432 134 K N -1.001 119.452 120.400 0.087 0.000 2.097 134 K HA -0.227 4.092 4.320 -0.002 0.000 0.206 134 K C 2.113 178.745 176.600 0.054 0.000 1.049 134 K CA 1.549 57.874 56.287 0.063 0.000 0.933 134 K CB -0.271 32.266 32.500 0.062 0.000 0.717 134 K HN 0.217 nan 8.250 nan 0.000 0.442 135 Y N 1.641 121.928 120.300 -0.022 0.000 2.200 135 Y HA -0.189 4.359 4.550 -0.002 0.000 0.290 135 Y C 1.850 177.728 175.900 -0.038 0.000 1.137 135 Y CA 1.325 59.402 58.100 -0.038 0.000 1.163 135 Y CB -0.083 38.349 38.460 -0.046 0.000 0.988 135 Y HN -0.083 nan 8.280 nan 0.000 0.518 136 I N 0.488 121.146 120.570 0.146 0.000 2.163 136 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 136 I C 2.527 178.613 176.117 -0.052 0.000 1.085 136 I CA 1.959 63.311 61.300 0.088 0.000 1.347 136 I CB -0.500 37.606 38.000 0.178 0.000 1.044 136 I HN 0.142 nan 8.210 nan 0.000 0.408 137 K N 1.290 121.671 120.400 -0.032 0.000 2.063 137 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 137 K C 2.138 178.472 176.600 -0.444 0.000 1.048 137 K CA 1.657 57.865 56.287 -0.132 0.000 0.928 137 K CB -0.150 32.342 32.500 -0.014 0.000 0.713 137 K HN 0.330 nan 8.250 nan 0.000 0.442 138 A N 0.679 123.297 122.820 -0.336 0.000 2.014 138 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 138 A C 1.279 178.601 177.584 -0.436 0.000 1.163 138 A CA 1.335 53.164 52.037 -0.348 0.000 0.652 138 A CB -0.093 18.740 19.000 -0.279 0.000 0.808 138 A HN 0.390 nan 8.150 nan 0.000 0.449 139 N N -0.991 117.401 118.700 -0.513 0.000 2.197 139 N HA 0.036 4.775 4.740 -0.002 0.000 0.228 139 N C 0.657 176.042 175.510 -0.210 0.000 1.212 139 N CA 0.553 53.357 53.050 -0.410 0.000 0.883 139 N CB 0.132 38.217 38.487 -0.671 0.000 1.107 139 N HN 0.796 nan 8.380 nan 0.000 0.519 140 H N -0.477 118.542 119.070 -0.085 0.000 2.524 140 H HA 0.220 4.775 4.556 -0.002 0.000 0.282 140 H C 1.519 176.836 175.328 -0.017 0.000 1.016 140 H CA 0.904 56.935 56.048 -0.027 0.000 1.270 140 H CB -0.429 29.335 29.762 0.002 0.000 1.394 140 H HN 0.135 nan 8.280 nan 0.000 0.568 141 G N -0.032 108.900 108.800 0.220 0.000 2.184 141 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.264 141 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.264 141 G C 0.115 175.124 174.900 0.182 0.000 0.975 141 G CA 0.341 45.531 45.100 0.149 0.000 0.642 141 G HN 0.465 nan 8.290 nan 0.000 0.536 142 L N 1.007 122.427 121.223 0.329 0.000 2.453 142 L HA 0.679 5.017 4.340 -0.002 0.000 0.261 142 L C 1.203 178.144 176.870 0.119 0.000 1.179 142 L CA 0.264 55.165 54.840 0.101 0.000 0.813 142 L CB 1.179 43.140 42.059 -0.164 0.000 1.110 142 L HN 0.442 nan 8.230 nan 0.000 0.466 143 T N -1.826 112.760 114.554 0.054 0.000 2.804 143 T HA 0.749 5.098 4.350 -0.002 0.000 0.290 143 T C 0.249 174.966 174.700 0.028 0.000 1.099 143 T CA -0.192 61.937 62.100 0.048 0.000 1.011 143 T CB 1.471 70.361 68.868 0.036 0.000 1.291 143 T HN 1.045 nan 8.240 nan 0.000 0.523 144 G N 0.815 109.630 108.800 0.026 0.000 2.574 144 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.282 144 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.282 144 G C 0.691 175.600 174.900 0.014 0.000 1.257 144 G CA 0.694 45.804 45.100 0.017 0.000 0.956 144 G HN 0.828 nan 8.290 nan 0.000 0.560 145 Q N -0.167 119.639 119.800 0.010 0.000 2.297 145 Q HA 0.118 4.457 4.340 -0.002 0.000 0.204 145 Q C 3.060 179.063 176.000 0.004 0.000 0.962 145 Q CA 2.048 57.856 55.803 0.008 0.000 0.879 145 Q CB -0.665 28.079 28.738 0.010 0.000 0.947 145 Q HN 0.937 nan 8.270 nan 0.000 0.462 146 A N 1.135 123.954 122.820 -0.002 0.000 1.902 146 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 146 A C 2.328 179.880 177.584 -0.053 0.000 1.181 146 A CA 1.793 53.819 52.037 -0.019 0.000 0.623 146 A CB -0.590 18.395 19.000 -0.024 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.443 147 A N -0.510 122.288 122.820 -0.038 0.000 1.902 147 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 147 A C 2.223 179.814 177.584 0.012 0.000 1.181 147 A CA 1.802 53.824 52.037 -0.025 0.000 0.623 147 A CB -0.971 18.086 19.000 0.095 0.000 0.818 147 A HN 0.409 nan 8.150 nan 0.000 0.443 148 V N 0.281 120.202 119.914 0.013 0.000 2.332 148 V HA -0.241 3.877 4.120 -0.002 0.000 0.248 148 V C 2.597 178.681 176.094 -0.017 0.000 1.055 148 V CA 2.158 64.461 62.300 0.005 0.000 1.038 148 V CB -0.753 31.069 31.823 -0.002 0.000 0.651 148 V HN 0.516 nan 8.190 nan 0.000 0.450 149 E N 0.424 120.619 120.200 -0.008 0.000 2.023 149 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 149 E C 2.429 179.061 176.600 0.054 0.000 1.003 149 E CA 1.678 58.086 56.400 0.014 0.000 0.809 149 E CB -0.645 29.096 29.700 0.068 0.000 0.755 149 E HN 0.550 nan 8.360 nan 0.000 0.449 150 A N 2.045 124.886 122.820 0.035 0.000 1.892 150 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 150 A C 1.932 179.582 177.584 0.110 0.000 1.188 150 A CA 1.939 54.010 52.037 0.056 0.000 0.631 150 A CB -0.628 18.275 19.000 -0.162 0.000 0.822 150 A HN 0.177 nan 8.150 nan 0.000 0.447 151 N N 0.305 119.060 118.700 0.091 0.000 2.244 151 N HA -0.054 4.685 4.740 -0.002 0.000 0.183 151 N C 1.791 177.329 175.510 0.048 0.000 1.016 151 N CA 1.403 54.521 53.050 0.114 0.000 0.866 151 N CB -0.599 37.957 38.487 0.115 0.000 0.980 151 N HN 0.496 nan 8.380 nan 0.000 0.430 152 A N 0.247 123.032 122.820 -0.058 0.000 1.902 152 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 152 A C 1.734 179.211 177.584 -0.178 0.000 1.181 152 A CA 1.150 53.077 52.037 -0.185 0.000 0.623 152 A CB -0.829 17.932 19.000 -0.397 0.000 0.818 152 A HN 0.293 nan 8.150 nan 0.000 0.443 153 Y N -0.355 119.994 120.300 0.083 0.000 2.337 153 Y HA 0.028 4.577 4.550 -0.003 0.000 0.293 153 Y C 2.132 178.142 175.900 0.183 0.000 1.123 153 Y CA 0.723 58.890 58.100 0.111 0.000 1.201 153 Y CB -0.449 38.047 38.460 0.058 0.000 1.011 153 Y HN 0.208 nan 8.280 nan 0.000 0.545 154 I N -0.155 120.577 120.570 0.271 0.000 2.202 154 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 154 I C 1.750 177.986 176.117 0.199 0.000 1.091 154 I CA 1.464 62.904 61.300 0.232 0.000 1.368 154 I CB -0.275 37.843 38.000 0.198 0.000 1.058 154 I HN 0.126 nan 8.210 nan 0.000 0.410 155 D N -0.102 120.394 120.400 0.159 0.000 2.178 155 D HA -0.212 4.427 4.640 -0.002 0.000 0.202 155 D C 1.903 178.298 176.300 0.158 0.000 0.974 155 D CA 1.141 55.217 54.000 0.126 0.000 0.841 155 D CB -0.246 40.605 40.800 0.086 0.000 0.953 155 D HN 0.357 nan 8.370 nan 0.000 0.478 156 Y N 1.661 122.005 120.300 0.074 0.000 2.181 156 Y HA -0.201 4.347 4.550 -0.003 0.000 0.288 156 Y C 2.264 178.235 175.900 0.118 0.000 1.146 156 Y CA 1.731 59.884 58.100 0.088 0.000 1.164 156 Y CB -0.243 38.286 38.460 0.116 0.000 0.982 156 Y HN -0.049 nan 8.280 nan 0.000 0.515 157 A N 0.329 123.299 122.820 0.250 0.000 1.902 157 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 157 A C 2.259 179.910 177.584 0.111 0.000 1.181 157 A CA 1.956 54.108 52.037 0.193 0.000 0.623 157 A CB -1.147 18.058 19.000 0.341 0.000 0.818 157 A HN 0.564 nan 8.150 nan 0.000 0.443 158 I N 0.185 120.819 120.570 0.107 0.000 2.208 158 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 158 I C 2.155 178.289 176.117 0.027 0.000 1.097 158 I CA 1.232 62.574 61.300 0.070 0.000 1.363 158 I CB -0.458 37.586 38.000 0.073 0.000 1.051 158 I HN 0.328 nan 8.210 nan 0.000 0.413 159 N N 0.999 119.694 118.700 -0.008 0.000 2.166 159 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 159 N C 1.906 177.364 175.510 -0.087 0.000 1.019 159 N CA 1.533 54.554 53.050 -0.048 0.000 0.856 159 N CB -0.217 38.230 38.487 -0.067 0.000 0.993 159 N HN 0.365 nan 8.380 nan 0.000 0.426 160 A N 0.697 123.431 122.820 -0.143 0.000 1.972 160 A HA -0.023 4.296 4.320 -0.002 0.000 0.219 160 A C 2.195 179.758 177.584 -0.035 0.000 1.169 160 A CA 0.851 52.810 52.037 -0.130 0.000 0.635 160 A CB -0.433 18.468 19.000 -0.166 0.000 0.810 160 A HN 0.221 nan 8.150 nan 0.000 0.446 161 L N -0.328 120.900 121.223 0.009 0.000 2.558 161 L HA 0.079 4.418 4.340 -0.002 0.000 0.225 161 L C 0.713 177.593 176.870 0.017 0.000 1.128 161 L CA -0.138 54.722 54.840 0.033 0.000 0.868 161 L CB 0.100 42.203 42.059 0.073 0.000 1.006 161 L HN 0.206 nan 8.230 nan 0.000 0.454 162 S N 0.000 115.703 115.700 0.005 0.000 2.498 162 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 162 S CA 0.000 58.204 58.200 0.006 0.000 1.107 162 S CB 0.000 63.207 63.200 0.011 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517