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 3oow_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 4.394 124.305 119.914 -0.006 0.000 2.372 3 V HA 0.317 4.437 4.120 0.000 0.000 0.261 3 V C 0.889 177.000 176.094 0.028 0.000 1.055 3 V CA 0.222 62.528 62.300 0.009 0.000 0.930 3 V CB 0.554 32.374 31.823 -0.005 0.000 1.031 3 V HN 1.001 nan 8.190 nan 0.000 0.479 4 Q N 3.119 122.951 119.800 0.053 0.000 2.353 4 Q HA 0.249 4.589 4.340 0.000 0.000 0.240 4 Q C -0.197 175.846 176.000 0.071 0.000 0.868 4 Q CA 0.239 56.071 55.803 0.048 0.000 0.944 4 Q CB 1.721 30.483 28.738 0.039 0.000 1.104 4 Q HN 0.608 nan 8.270 nan 0.000 0.531 5 V N 0.615 120.597 119.914 0.113 0.000 2.487 5 V HA 0.551 4.671 4.120 0.000 0.000 0.298 5 V C -0.004 176.203 176.094 0.189 0.000 1.028 5 V CA -0.878 61.503 62.300 0.134 0.000 0.860 5 V CB 1.590 33.483 31.823 0.117 0.000 0.991 5 V HN 0.163 nan 8.190 nan 0.000 0.427 6 G N 3.356 112.270 108.800 0.191 0.000 2.329 6 G HA2 0.539 4.500 3.960 0.000 0.000 0.309 6 G HA3 0.539 4.500 3.960 0.000 0.000 0.309 6 G C -0.764 174.260 174.900 0.207 0.000 1.110 6 G CA -0.312 44.950 45.100 0.271 0.000 0.923 6 G HN 0.543 nan 8.290 nan 0.000 0.430 7 V N 5.074 125.102 119.914 0.190 0.000 2.333 7 V HA 0.478 4.598 4.120 0.000 0.000 0.274 7 V C 0.517 176.656 176.094 0.075 0.000 1.028 7 V CA -0.443 61.930 62.300 0.120 0.000 0.851 7 V CB 0.227 32.125 31.823 0.125 0.000 1.000 7 V HN 0.731 nan 8.190 nan 0.000 0.456 11 S N -0.599 115.107 115.700 0.010 0.000 2.596 11 S HA 0.533 5.003 4.470 0.000 0.000 0.270 11 S C 0.373 174.995 174.600 0.037 0.000 1.155 11 S CA -0.310 57.899 58.200 0.016 0.000 0.827 11 S CB 2.030 65.243 63.200 0.021 0.000 1.130 11 S HN 0.068 nan 8.310 nan 0.000 0.467 12 K N 1.030 121.447 120.400 0.028 0.000 2.152 12 K HA -0.104 4.216 4.320 0.000 0.000 0.206 12 K C 2.147 178.812 176.600 0.109 0.000 1.048 12 K CA 1.719 58.035 56.287 0.047 0.000 0.933 12 K CB -0.405 32.102 32.500 0.013 0.000 0.721 12 K HN 0.771 nan 8.250 nan 0.000 0.447 13 S N 1.008 116.756 115.700 0.080 0.000 2.474 13 S HA -0.111 4.359 4.470 0.000 0.000 0.235 13 S C 1.129 175.785 174.600 0.094 0.000 0.997 13 S CA 1.081 59.331 58.200 0.083 0.000 0.949 13 S CB -0.066 63.164 63.200 0.049 0.000 0.766 13 S HN 0.161 nan 8.310 nan 0.000 0.517 14 D N 0.397 120.860 120.400 0.104 0.000 2.363 14 D HA -0.001 4.639 4.640 0.000 0.000 0.220 14 D C 1.168 177.557 176.300 0.149 0.000 0.994 14 D CA 0.182 54.239 54.000 0.095 0.000 0.890 14 D CB -0.399 40.449 40.800 0.080 0.000 0.906 14 D HN 0.645 nan 8.370 nan 0.000 0.530 15 W N 2.004 123.298 121.300 -0.009 0.000 2.402 15 W HA -0.221 4.439 4.660 0.000 0.000 0.286 15 W C 1.845 178.360 176.519 -0.007 0.000 1.221 15 W CA 1.443 58.783 57.345 -0.007 0.000 1.257 15 W CB 0.210 29.669 29.460 -0.001 0.000 1.120 15 W HN 0.031 nan 8.180 nan 0.000 0.551 16 S N 0.122 115.776 115.700 -0.076 0.000 2.419 16 S HA -0.113 4.357 4.470 0.000 0.000 0.233 16 S C 0.959 175.422 174.600 -0.230 0.000 1.016 16 S CA 1.352 59.437 58.200 -0.192 0.000 0.974 16 S CB -0.817 62.345 63.200 -0.062 0.000 0.786 16 S HN 0.022 nan 8.310 nan 0.000 0.492 20 E N 0.921 120.892 120.200 -0.381 0.000 2.152 20 E HA -0.113 4.237 4.350 0.000 0.000 0.192 20 E C 1.798 178.271 176.600 -0.211 0.000 0.983 20 E CA 1.140 57.398 56.400 -0.236 0.000 0.818 20 E CB -0.223 29.369 29.700 -0.180 0.000 0.758 20 E HN 0.391 nan 8.360 nan 0.000 0.467 21 C N 0.648 119.811 119.300 -0.228 0.000 2.432 21 C HA -0.141 4.319 4.460 0.000 0.000 0.277 21 C C 3.003 177.823 174.990 -0.283 0.000 1.249 21 C CA 0.877 59.760 59.018 -0.225 0.000 1.725 21 C CB -1.093 26.533 27.740 -0.190 0.000 2.028 21 C HN 0.483 nan 8.230 nan 0.000 0.477 22 C N 0.751 119.865 119.300 -0.309 0.000 2.425 22 C HA -0.078 4.382 4.460 0.000 0.000 0.277 22 C C 2.245 177.072 174.990 -0.273 0.000 1.280 22 C CA 1.472 60.224 59.018 -0.442 0.000 1.744 22 C CB -1.443 26.209 27.740 -0.145 0.000 1.989 22 C HN 0.626 nan 8.230 nan 0.000 0.491 23 D N 0.957 121.262 120.400 -0.159 0.000 2.123 23 D HA -0.105 4.535 4.640 0.000 0.000 0.196 23 D C 1.891 178.148 176.300 -0.071 0.000 0.992 23 D CA 1.224 55.178 54.000 -0.076 0.000 0.833 23 D CB -0.385 40.367 40.800 -0.079 0.000 0.954 23 D HN 0.462 nan 8.370 nan 0.000 0.455 24 I N 0.273 120.769 120.570 -0.124 0.000 2.252 24 I HA -0.210 3.960 4.170 0.000 0.000 0.245 24 I C 2.293 178.325 176.117 -0.141 0.000 1.102 24 I CA 0.556 61.777 61.300 -0.133 0.000 1.385 24 I CB -0.100 37.770 38.000 -0.217 0.000 1.064 24 I HN -0.007 nan 8.210 nan 0.000 0.414 25 L N 0.126 121.233 121.223 -0.193 0.000 2.083 25 L HA -0.237 4.103 4.340 0.000 0.000 0.209 25 L C 2.161 179.041 176.870 0.017 0.000 1.083 25 L CA 1.190 55.941 54.840 -0.148 0.000 0.752 25 L CB -0.721 41.140 42.059 -0.330 0.000 0.899 25 L HN 0.271 nan 8.230 nan 0.000 0.433 26 D N 0.284 120.722 120.400 0.065 0.000 2.097 26 D HA -0.174 4.466 4.640 0.000 0.000 0.195 26 D C 1.859 178.206 176.300 0.079 0.000 0.989 26 D CA 1.368 55.455 54.000 0.146 0.000 0.827 26 D CB -0.366 40.525 40.800 0.150 0.000 0.966 26 D HN 0.458 nan 8.370 nan 0.000 0.456 27 N N 0.113 118.843 118.700 0.050 0.000 2.223 27 N HA -0.071 4.669 4.740 0.000 0.000 0.185 27 N C 1.538 177.083 175.510 0.059 0.000 1.016 27 N CA 0.334 53.420 53.050 0.062 0.000 0.863 27 N CB 0.065 38.606 38.487 0.091 0.000 0.983 27 N HN 0.147 nan 8.380 nan 0.000 0.429 28 L N -0.268 120.969 121.223 0.024 0.000 2.592 28 L HA 0.218 4.558 4.340 0.000 0.000 0.227 28 L C 1.038 177.923 176.870 0.025 0.000 1.127 28 L CA -0.154 54.693 54.840 0.012 0.000 0.884 28 L CB -0.006 42.022 42.059 -0.052 0.000 1.065 28 L HN 0.166 nan 8.230 nan 0.000 0.457 29 G N 1.416 110.244 108.800 0.046 0.000 2.198 29 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 29 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 29 G C 0.036 174.970 174.900 0.056 0.000 1.042 29 G CA -0.075 45.055 45.100 0.050 0.000 0.791 29 G HN 0.319 nan 8.290 nan 0.000 0.502 30 I N 1.164 121.782 120.570 0.080 0.000 2.336 30 I HA 0.502 4.672 4.170 0.000 0.000 0.292 30 I C 1.249 177.478 176.117 0.186 0.000 0.991 30 I CA -0.443 60.913 61.300 0.094 0.000 1.227 30 I CB 1.591 39.627 38.000 0.060 0.000 1.366 30 I HN 0.151 nan 8.210 nan 0.000 0.466 31 G N 5.829 114.701 108.800 0.120 0.000 2.406 31 G HA2 0.371 4.331 3.960 0.000 0.000 0.251 31 G HA3 0.371 4.331 3.960 0.000 0.000 0.251 31 G C -1.075 173.927 174.900 0.171 0.000 1.271 31 G CA 0.087 45.235 45.100 0.080 0.000 0.859 31 G HN 0.660 nan 8.290 nan 0.000 0.540 32 Y N -1.090 119.227 120.300 0.029 0.000 2.670 32 Y HA 0.707 5.257 4.550 0.000 0.000 0.334 32 Y C -0.546 175.385 175.900 0.052 0.000 1.185 32 Y CA -1.646 56.480 58.100 0.043 0.000 1.053 32 Y CB 1.115 39.604 38.460 0.048 0.000 1.298 32 Y HN 0.708 nan 8.280 nan 0.000 0.459 33 E N 0.918 121.226 120.200 0.179 0.000 2.277 33 E HA 0.717 5.067 4.350 0.000 0.000 0.266 33 E C -1.352 175.412 176.600 0.273 0.000 0.901 33 E CA -1.169 55.299 56.400 0.114 0.000 0.782 33 E CB 2.470 32.228 29.700 0.096 0.000 1.228 33 E HN 1.016 nan 8.360 nan 0.000 0.424 34 C N 0.325 119.736 119.300 0.185 0.000 2.396 34 C HA 0.806 5.266 4.460 0.000 0.000 0.321 34 C C -0.508 174.495 174.990 0.021 0.000 1.233 34 C CA -0.634 58.478 59.018 0.158 0.000 1.440 34 C CB 0.259 28.134 27.740 0.225 0.000 2.110 34 C HN 1.021 nan 8.230 nan 0.000 0.473 35 E N 2.070 122.265 120.200 -0.008 0.000 2.331 35 E HA 0.617 4.967 4.350 0.000 0.000 0.275 35 E C -1.377 175.162 176.600 -0.101 0.000 0.895 35 E CA -0.592 55.766 56.400 -0.069 0.000 0.753 35 E CB 2.290 31.950 29.700 -0.065 0.000 1.216 35 E HN 0.694 nan 8.360 nan 0.000 0.434 36 V N 3.835 123.693 119.914 -0.093 0.000 2.455 36 V HA 0.282 4.402 4.120 0.000 0.000 0.273 36 V C -0.470 175.567 176.094 -0.094 0.000 1.045 36 V CA -0.320 61.933 62.300 -0.078 0.000 0.976 36 V CB 0.984 32.770 31.823 -0.061 0.000 0.993 36 V HN 0.454 nan 8.190 nan 0.000 0.475 37 V N 4.264 124.111 119.914 -0.111 0.000 2.462 37 V HA 0.307 4.427 4.120 0.000 0.000 0.288 37 V C 0.014 176.056 176.094 -0.086 0.000 1.020 37 V CA -0.298 61.931 62.300 -0.119 0.000 0.857 37 V CB 1.889 33.577 31.823 -0.225 0.000 1.013 37 V HN 0.826 nan 8.190 nan 0.000 0.431 38 S N 3.614 119.277 115.700 -0.061 0.000 2.430 38 S HA 0.558 5.028 4.470 0.000 0.000 0.289 38 S C 1.397 175.942 174.600 -0.091 0.000 1.143 38 S CA 0.173 58.334 58.200 -0.064 0.000 1.067 38 S CB 1.448 64.631 63.200 -0.028 0.000 0.964 38 S HN 0.999 nan 8.310 nan 0.000 0.485 39 A N 4.423 127.137 122.820 -0.178 0.000 1.917 39 A HA -0.132 4.188 4.320 0.000 0.000 0.219 39 A C 1.569 179.009 177.584 -0.241 0.000 1.182 39 A CA 2.039 53.928 52.037 -0.248 0.000 0.633 39 A CB -0.930 17.824 19.000 -0.409 0.000 0.819 39 A HN 1.016 nan 8.150 nan 0.000 0.448 40 H N -2.022 117.051 119.070 0.005 0.000 2.451 40 H HA 0.178 4.734 4.556 0.000 0.000 0.294 40 H C 2.230 177.549 175.328 -0.016 0.000 1.028 40 H CA 0.668 56.714 56.048 -0.004 0.000 1.349 40 H CB 0.187 29.939 29.762 -0.016 0.000 1.444 40 H HN 0.353 nan 8.280 nan 0.000 0.538 41 R N 0.488 121.038 120.500 0.082 0.000 2.223 41 R HA 0.044 4.384 4.340 0.000 0.000 0.198 41 R C 0.386 176.691 176.300 0.008 0.000 0.984 41 R CA 1.363 57.486 56.100 0.038 0.000 1.018 41 R CB 0.518 30.834 30.300 0.028 0.000 0.945 41 R HN 0.230 nan 8.270 nan 0.000 0.479 42 T N -2.011 112.539 114.554 -0.008 0.000 3.732 42 T HA 0.242 4.592 4.350 0.000 0.000 0.234 42 T C -2.161 172.522 174.700 -0.029 0.000 1.146 42 T CA -1.412 60.679 62.100 -0.016 0.000 1.454 42 T CB 1.175 70.037 68.868 -0.012 0.000 0.910 42 T HN -0.139 nan 8.240 nan 0.000 0.640 43 P HA -0.041 nan 4.420 nan 0.000 0.217 43 P C 0.792 177.995 177.300 -0.162 0.000 1.150 43 P CA 1.080 64.108 63.100 -0.119 0.000 0.832 43 P CB 0.286 31.889 31.700 -0.162 0.000 0.787 44 D N 0.117 120.447 120.400 -0.116 0.000 2.117 44 D HA -0.091 4.549 4.640 0.000 0.000 0.198 44 D C 1.274 177.600 176.300 0.044 0.000 0.982 44 D CA 0.895 54.858 54.000 -0.063 0.000 0.828 44 D CB -0.538 40.240 40.800 -0.037 0.000 0.967 44 D HN 0.266 nan 8.370 nan 0.000 0.464 48 D N -0.163 120.395 120.400 0.263 0.000 2.117 48 D HA -0.217 4.423 4.640 0.000 0.000 0.197 48 D C 2.162 178.542 176.300 0.135 0.000 0.987 48 D CA 1.789 55.885 54.000 0.160 0.000 0.829 48 D CB -0.136 40.742 40.800 0.129 0.000 0.961 48 D HN 0.305 nan 8.370 nan 0.000 0.460 49 Y N 0.638 120.980 120.300 0.069 0.000 2.128 49 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 49 Y C 2.167 178.088 175.900 0.035 0.000 1.154 49 Y CA 2.159 60.288 58.100 0.048 0.000 1.149 49 Y CB -0.526 37.964 38.460 0.050 0.000 0.976 49 Y HN 0.058 nan 8.280 nan 0.000 0.505 50 A N 0.005 122.955 122.820 0.217 0.000 1.873 50 A HA -0.176 4.144 4.320 0.000 0.000 0.215 50 A C 2.036 179.608 177.584 -0.020 0.000 1.186 50 A CA 1.767 53.865 52.037 0.101 0.000 0.616 50 A CB -0.735 18.312 19.000 0.077 0.000 0.823 50 A HN 0.609 nan 8.150 nan 0.000 0.442 51 E N -0.583 119.604 120.200 -0.021 0.000 2.118 51 E HA -0.153 4.197 4.350 0.000 0.000 0.195 51 E C 1.966 178.533 176.600 -0.055 0.000 0.992 51 E CA 1.718 58.092 56.400 -0.043 0.000 0.804 51 E CB -0.239 29.451 29.700 -0.018 0.000 0.741 51 E HN 0.823 nan 8.360 nan 0.000 0.458 52 T N -2.382 112.126 114.554 -0.077 0.000 3.086 52 T HA 0.352 4.702 4.350 0.000 0.000 0.250 52 T C 1.792 176.402 174.700 -0.151 0.000 1.074 52 T CA 0.320 62.361 62.100 -0.099 0.000 0.988 52 T CB 0.432 69.245 68.868 -0.093 0.000 0.988 52 T HN 0.122 nan 8.240 nan 0.000 0.530 53 A N 2.458 125.162 122.820 -0.193 0.000 1.883 53 A HA -0.062 4.258 4.320 0.000 0.000 0.217 53 A C 2.393 179.906 177.584 -0.118 0.000 1.186 53 A CA 1.806 53.709 52.037 -0.223 0.000 0.624 53 A CB -0.713 18.174 19.000 -0.187 0.000 0.822 53 A HN 0.525 nan 8.150 nan 0.000 0.444 54 K N 0.010 120.365 120.400 -0.075 0.000 2.026 54 K HA -0.213 4.107 4.320 0.000 0.000 0.208 54 K C 2.115 178.688 176.600 -0.045 0.000 1.048 54 K CA 1.706 57.966 56.287 -0.045 0.000 0.929 54 K CB -0.205 32.276 32.500 -0.032 0.000 0.713 54 K HN 0.779 nan 8.250 nan 0.000 0.439 55 E N 0.173 120.343 120.200 -0.051 0.000 2.268 55 E HA -0.202 4.148 4.350 0.000 0.000 0.195 55 E C 1.498 178.070 176.600 -0.047 0.000 0.995 55 E CA 0.874 57.248 56.400 -0.042 0.000 0.836 55 E CB -0.061 29.616 29.700 -0.039 0.000 0.763 55 E HN 0.229 nan 8.360 nan 0.000 0.491 56 R N -0.045 120.415 120.500 -0.067 0.000 2.313 56 R HA 0.088 4.428 4.340 0.000 0.000 0.199 56 R C 0.971 177.241 176.300 -0.049 0.000 0.958 56 R CA 0.519 56.579 56.100 -0.067 0.000 1.047 56 R CB 0.355 30.593 30.300 -0.104 0.000 0.955 56 R HN 0.446 nan 8.270 nan 0.000 0.481 57 G N 0.924 109.700 108.800 -0.040 0.000 2.157 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 57 G C 0.112 175.003 174.900 -0.016 0.000 0.979 57 G CA -0.384 44.702 45.100 -0.024 0.000 0.650 57 G HN 0.151 nan 8.290 nan 0.000 0.529 58 L N -0.116 121.092 121.223 -0.025 0.000 2.426 58 L HA 0.363 4.703 4.340 0.000 0.000 0.271 58 L C 1.422 178.296 176.870 0.008 0.000 1.169 58 L CA -0.254 54.584 54.840 -0.003 0.000 0.836 58 L CB 0.825 42.873 42.059 -0.018 0.000 1.112 58 L HN -0.042 nan 8.230 nan 0.000 0.465 59 K N 1.709 122.125 120.400 0.026 0.000 2.399 59 K HA 0.303 4.623 4.320 0.000 0.000 0.196 59 K C -0.331 176.297 176.600 0.046 0.000 1.103 59 K CA 0.375 56.680 56.287 0.030 0.000 0.986 59 K CB 1.065 33.580 32.500 0.026 0.000 0.952 59 K HN 0.343 nan 8.250 nan 0.000 0.541 60 V N 1.863 121.814 119.914 0.062 0.000 2.888 60 V HA 0.462 4.582 4.120 0.000 0.000 0.309 60 V C -0.767 175.388 176.094 0.102 0.000 1.114 60 V CA -0.882 61.468 62.300 0.083 0.000 0.940 60 V CB 2.791 34.663 31.823 0.081 0.000 1.021 60 V HN -0.045 nan 8.190 nan 0.000 0.426 61 I N 4.332 124.973 120.570 0.118 0.000 2.433 61 I HA 0.541 4.711 4.170 0.000 0.000 0.292 61 I C -0.889 175.297 176.117 0.115 0.000 1.001 61 I CA -0.484 60.901 61.300 0.143 0.000 1.119 61 I CB 1.997 40.102 38.000 0.176 0.000 1.289 61 I HN 0.423 nan 8.210 nan 0.000 0.438 62 I N 5.725 126.352 120.570 0.095 0.000 2.382 62 I HA 0.583 4.753 4.170 0.000 0.000 0.286 62 I C -0.123 176.024 176.117 0.050 0.000 1.002 62 I CA -0.405 60.931 61.300 0.060 0.000 1.135 62 I CB 1.692 39.698 38.000 0.010 0.000 1.288 62 I HN 0.583 nan 8.210 nan 0.000 0.448 63 A N 4.823 127.673 122.820 0.050 0.000 2.343 63 A HA 0.842 5.163 4.320 0.000 0.000 0.308 63 A C -0.182 177.422 177.584 0.033 0.000 1.092 63 A CA -0.522 51.534 52.037 0.031 0.000 0.751 63 A CB 1.383 20.402 19.000 0.032 0.000 1.203 63 A HN 0.783 nan 8.150 nan 0.000 0.452 64 G N 0.405 109.219 108.800 0.023 0.000 2.416 64 G HA2 0.843 4.803 3.960 0.000 0.000 0.329 64 G HA3 0.843 4.803 3.960 0.000 0.000 0.329 64 G C -0.447 174.463 174.900 0.017 0.000 1.173 64 G CA 0.009 45.123 45.100 0.024 0.000 0.929 64 G HN 1.891 nan 8.290 nan 0.000 0.475 65 A N 0.246 123.077 122.820 0.017 0.000 2.597 65 A HA 0.922 5.242 4.320 0.000 0.000 0.292 65 A C -0.200 177.391 177.584 0.013 0.000 1.057 65 A CA -0.025 52.018 52.037 0.009 0.000 0.674 65 A CB 1.263 20.262 19.000 -0.003 0.000 1.278 65 A HN 1.828 nan 8.150 nan 0.000 0.416 66 G N -1.069 107.736 108.800 0.008 0.000 2.714 66 G HA2 0.846 4.806 3.960 0.000 0.000 0.292 66 G HA3 0.846 4.806 3.960 0.000 0.000 0.292 66 G C 0.662 175.561 174.900 -0.000 0.000 1.308 66 G CA 0.281 45.386 45.100 0.007 0.000 0.964 66 G HN 2.499 nan 8.290 nan 0.000 0.484 67 G N -0.227 108.573 108.800 -0.001 0.000 2.531 67 G HA2 0.238 4.198 3.960 0.000 0.000 0.274 67 G HA3 0.238 4.198 3.960 0.000 0.000 0.274 67 G C 0.811 175.702 174.900 -0.015 0.000 1.159 67 G CA 0.560 45.654 45.100 -0.010 0.000 0.969 67 G HN 2.145 nan 8.290 nan 0.000 0.554 68 A N 0.670 123.458 122.820 -0.053 0.000 2.666 68 A HA 0.700 5.020 4.320 0.000 0.000 0.301 68 A C 0.777 178.240 177.584 -0.202 0.000 1.470 68 A CA 1.408 53.384 52.037 -0.101 0.000 1.159 68 A CB -0.702 18.187 19.000 -0.186 0.000 1.116 68 A HN 2.348 nan 8.150 nan 0.000 0.548 69 A N 2.676 125.489 122.820 -0.012 0.000 2.391 69 A HA 0.496 4.816 4.320 0.000 0.000 0.316 69 A C 0.431 178.117 177.584 0.170 0.000 1.381 69 A CA -0.378 51.674 52.037 0.025 0.000 0.998 69 A CB -0.430 18.596 19.000 0.043 0.000 1.147 69 A HN 0.943 nan 8.150 nan 0.000 0.545 70 H N 2.081 121.171 119.070 0.032 0.000 2.740 70 H HA 0.026 4.582 4.556 0.000 0.000 0.265 70 H C 1.692 177.001 175.328 -0.033 0.000 0.978 70 H CA 0.112 56.168 56.048 0.013 0.000 1.198 70 H CB 0.486 30.277 29.762 0.047 0.000 1.467 70 H HN 0.635 nan 8.280 nan 0.000 0.511 71 L N 2.550 123.796 121.223 0.038 0.000 1.989 71 L HA -0.073 4.267 4.340 0.000 0.000 0.211 71 L C -0.929 175.966 176.870 0.042 0.000 1.071 71 L CA 1.837 56.681 54.840 0.007 0.000 0.749 71 L CB -0.877 41.161 42.059 -0.035 0.000 0.890 71 L HN 0.069 nan 8.230 nan 0.000 0.431 72 P HA -0.058 nan 4.420 nan 0.000 0.215 72 P C 0.821 178.152 177.300 0.051 0.000 1.157 72 P CA 1.470 64.601 63.100 0.051 0.000 0.868 72 P CB -0.460 31.271 31.700 0.051 0.000 0.788 76 A N 0.590 123.427 122.820 0.028 0.000 1.978 76 A HA -0.008 4.312 4.320 0.000 0.000 0.220 76 A C 2.128 179.703 177.584 -0.016 0.000 1.170 76 A CA 2.646 54.692 52.037 0.014 0.000 0.636 76 A CB -0.523 18.489 19.000 0.020 0.000 0.810 76 A HN 1.020 nan 8.150 nan 0.000 0.448 77 A N -1.135 121.665 122.820 -0.034 0.000 2.015 77 A HA -0.051 4.269 4.320 0.000 0.000 0.219 77 A C 1.863 179.372 177.584 -0.126 0.000 1.163 77 A CA 1.484 53.480 52.037 -0.067 0.000 0.646 77 A CB -0.100 18.862 19.000 -0.063 0.000 0.806 77 A HN 0.290 nan 8.150 nan 0.000 0.448 78 K N -0.810 119.495 120.400 -0.159 0.000 2.374 78 K HA 0.140 4.460 4.320 0.000 0.000 0.202 78 K C -0.125 176.405 176.600 -0.118 0.000 1.040 78 K CA 0.343 56.499 56.287 -0.219 0.000 1.085 78 K CB 0.529 32.794 32.500 -0.392 0.000 0.873 78 K HN 0.351 nan 8.250 nan 0.000 0.539 79 T N -0.205 114.312 114.554 -0.062 0.000 2.916 79 T HA 0.156 4.506 4.350 0.000 0.000 0.305 79 T C 0.623 175.312 174.700 -0.018 0.000 1.119 79 T CA -0.410 61.670 62.100 -0.034 0.000 1.008 79 T CB 1.603 70.466 68.868 -0.008 0.000 1.129 79 T HN 0.152 nan 8.240 nan 0.000 0.480 80 T N 2.187 116.732 114.554 -0.014 0.000 3.129 80 T HA 0.335 4.685 4.350 0.000 0.000 0.251 80 T C 0.983 175.690 174.700 0.012 0.000 1.117 80 T CA -0.136 61.962 62.100 -0.003 0.000 1.034 80 T CB -0.484 68.381 68.868 -0.005 0.000 0.968 80 T HN 0.467 nan 8.240 nan 0.000 0.526 81 L N 2.542 123.775 121.223 0.016 0.000 2.461 81 L HA 0.291 4.631 4.340 0.000 0.000 0.272 81 L C -1.851 175.049 176.870 0.051 0.000 1.197 81 L CA -2.056 52.803 54.840 0.033 0.000 0.836 81 L CB -0.028 42.052 42.059 0.035 0.000 1.105 81 L HN 0.064 nan 8.230 nan 0.000 0.477 82 P HA 0.075 nan 4.420 nan 0.000 0.267 82 P C -0.872 176.493 177.300 0.109 0.000 1.205 82 P CA -0.033 63.126 63.100 0.097 0.000 0.765 82 P CB 0.852 32.630 31.700 0.131 0.000 0.828 83 V N 5.116 125.092 119.914 0.103 0.000 2.448 83 V HA 0.335 4.456 4.120 0.000 0.000 0.295 83 V C 0.364 176.531 176.094 0.122 0.000 1.025 83 V CA -0.662 61.700 62.300 0.104 0.000 0.859 83 V CB 1.575 33.445 31.823 0.079 0.000 0.988 83 V HN 0.364 nan 8.190 nan 0.000 0.431 84 L N 4.252 125.567 121.223 0.152 0.000 2.307 84 L HA 0.774 5.114 4.340 0.000 0.000 0.284 84 L C 0.646 177.620 176.870 0.174 0.000 1.023 84 L CA -0.365 54.611 54.840 0.227 0.000 0.810 84 L CB 1.717 43.921 42.059 0.242 0.000 1.231 84 L HN 0.752 nan 8.230 nan 0.000 0.423 85 G N 2.238 111.147 108.800 0.181 0.000 2.415 85 G HA2 0.563 4.523 3.960 0.000 0.000 0.327 85 G HA3 0.563 4.523 3.960 0.000 0.000 0.327 85 G C -0.958 174.041 174.900 0.165 0.000 1.182 85 G CA -0.323 44.851 45.100 0.124 0.000 0.924 85 G HN 0.297 nan 8.290 nan 0.000 0.470 86 V N 4.285 124.262 119.914 0.105 0.000 2.326 86 V HA 0.300 4.420 4.120 0.000 0.000 0.281 86 V C -2.184 173.941 176.094 0.052 0.000 1.015 86 V CA -1.653 60.699 62.300 0.086 0.000 0.823 86 V CB 1.882 33.729 31.823 0.041 0.000 1.009 86 V HN 0.594 nan 8.190 nan 0.000 0.436 87 P HA 0.171 nan 4.420 nan 0.000 0.276 87 P C -0.236 177.077 177.300 0.021 0.000 1.264 87 P CA 0.042 63.160 63.100 0.030 0.000 0.769 87 P CB 0.709 32.422 31.700 0.023 0.000 0.840 88 V N 4.758 124.682 119.914 0.017 0.000 2.614 88 V HA 0.073 4.193 4.120 0.000 0.000 0.291 88 V C 1.057 177.156 176.094 0.008 0.000 1.049 88 V CA -0.311 61.995 62.300 0.010 0.000 1.038 88 V CB 0.542 32.372 31.823 0.011 0.000 0.980 88 V HN 0.473 nan 8.190 nan 0.000 0.481 89 K N 3.864 124.266 120.400 0.004 0.000 2.363 89 K HA 0.162 4.482 4.320 0.000 0.000 0.289 89 K C 0.400 177.002 176.600 0.003 0.000 1.063 89 K CA -0.159 56.130 56.287 0.003 0.000 0.967 89 K CB 0.305 32.804 32.500 -0.000 0.000 0.987 89 K HN 0.896 nan 8.250 nan 0.000 0.473 90 S N 2.309 118.012 115.700 0.004 0.000 2.586 90 S HA 0.050 4.520 4.470 0.000 0.000 0.274 90 S C 1.247 175.848 174.600 0.002 0.000 1.281 90 S CA -0.362 57.840 58.200 0.003 0.000 1.035 90 S CB 1.694 64.896 63.200 0.003 0.000 0.962 90 S HN 0.682 nan 8.310 nan 0.000 0.512 91 S N 1.882 117.584 115.700 0.002 0.000 2.368 91 S HA -0.182 4.288 4.470 0.000 0.000 0.225 91 S C 1.923 176.523 174.600 0.001 0.000 1.030 91 S CA 1.433 59.634 58.200 0.002 0.000 0.999 91 S CB -1.662 61.540 63.200 0.002 0.000 0.844 91 S HN 0.998 nan 8.310 nan 0.000 0.459 92 T N 0.592 115.146 114.554 0.001 0.000 2.770 92 T HA 0.213 4.564 4.350 0.000 0.000 0.258 92 T C 1.556 176.257 174.700 0.001 0.000 1.039 92 T CA 0.679 62.779 62.100 0.000 0.000 1.143 92 T CB -0.607 68.260 68.868 -0.001 0.000 0.866 92 T HN 0.365 nan 8.240 nan 0.000 0.428 93 L N 1.132 122.356 121.223 0.001 0.000 2.769 93 L HA 0.361 4.701 4.340 0.000 0.000 0.240 93 L C 0.065 176.937 176.870 0.003 0.000 1.163 93 L CA -0.254 54.587 54.840 0.002 0.000 0.962 93 L CB -0.359 41.701 42.059 0.003 0.000 1.258 93 L HN 0.272 nan 8.230 nan 0.000 0.513 94 N N 1.205 119.907 118.700 0.002 0.000 2.725 94 N HA -0.219 4.521 4.740 0.000 0.000 0.249 94 N C 1.107 176.619 175.510 0.004 0.000 1.103 94 N CA 1.076 54.128 53.050 0.003 0.000 0.707 94 N CB -1.246 37.242 38.487 0.002 0.000 1.043 94 N HN 0.646 nan 8.380 nan 0.000 0.553 95 G N -0.886 107.917 108.800 0.005 0.000 2.159 95 G HA2 -0.385 3.575 3.960 0.000 0.000 0.256 95 G HA3 -0.385 3.575 3.960 0.000 0.000 0.256 95 G C 0.840 175.744 174.900 0.007 0.000 0.977 95 G CA 0.783 45.886 45.100 0.007 0.000 0.652 95 G HN 0.536 nan 8.290 nan 0.000 0.531 96 Q N 0.094 119.897 119.800 0.006 0.000 2.119 96 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 96 Q C 2.369 178.374 176.000 0.009 0.000 0.972 96 Q CA 1.749 57.555 55.803 0.005 0.000 0.847 96 Q CB -0.161 28.579 28.738 0.004 0.000 0.903 96 Q HN 0.764 nan 8.270 nan 0.000 0.433 97 D N 0.138 120.544 120.400 0.011 0.000 2.097 97 D HA -0.133 4.507 4.640 0.000 0.000 0.195 97 D C 1.781 178.095 176.300 0.023 0.000 0.989 97 D CA 1.602 55.612 54.000 0.017 0.000 0.827 97 D CB -0.619 40.189 40.800 0.013 0.000 0.966 97 D HN -0.010 nan 8.370 nan 0.000 0.456 98 S N 0.560 116.271 115.700 0.018 0.000 2.359 98 S HA -0.149 4.321 4.470 0.000 0.000 0.224 98 S C 1.876 176.490 174.600 0.024 0.000 1.035 98 S CA 1.098 59.312 58.200 0.022 0.000 1.018 98 S CB -0.583 62.627 63.200 0.017 0.000 0.876 98 S HN 0.282 nan 8.310 nan 0.000 0.448 99 L N 1.856 123.088 121.223 0.015 0.000 2.017 99 L HA 0.021 4.361 4.340 0.000 0.000 0.208 99 L C 2.014 178.887 176.870 0.005 0.000 1.073 99 L CA 1.642 56.486 54.840 0.006 0.000 0.745 99 L CB -0.698 41.360 42.059 -0.001 0.000 0.894 99 L HN 0.281 nan 8.230 nan 0.000 0.432 100 L N -1.197 120.033 121.223 0.011 0.000 2.141 100 L HA -0.137 4.203 4.340 0.000 0.000 0.209 100 L C 2.422 179.308 176.870 0.027 0.000 1.094 100 L CA 1.138 55.985 54.840 0.012 0.000 0.763 100 L CB -0.639 41.429 42.059 0.014 0.000 0.908 100 L HN 0.233 nan 8.230 nan 0.000 0.437 101 S N -0.116 115.614 115.700 0.050 0.000 2.419 101 S HA -0.053 4.417 4.470 0.000 0.000 0.233 101 S C 1.861 176.510 174.600 0.081 0.000 1.016 101 S CA 1.101 59.356 58.200 0.091 0.000 0.974 101 S CB -0.036 63.242 63.200 0.129 0.000 0.786 101 S HN 0.316 nan 8.310 nan 0.000 0.492 102 I N -0.606 119.993 120.570 0.048 0.000 2.729 102 I HA 0.056 4.226 4.170 0.000 0.000 0.256 102 I C 2.157 178.273 176.117 -0.001 0.000 1.115 102 I CA 0.402 61.721 61.300 0.031 0.000 1.446 102 I CB -0.207 37.808 38.000 0.025 0.000 1.176 102 I HN 0.111 nan 8.210 nan 0.000 0.446 103 V N 0.713 120.616 119.914 -0.018 0.000 2.667 103 V HA -0.077 4.043 4.120 0.000 0.000 0.252 103 V C 1.364 177.437 176.094 -0.035 0.000 1.065 103 V CA 1.217 63.490 62.300 -0.045 0.000 1.083 103 V CB -0.212 31.573 31.823 -0.064 0.000 0.692 103 V HN 0.299 nan 8.190 nan 0.000 0.468 107 A N 0.149 122.961 122.820 -0.012 0.000 2.520 107 A HA 0.506 4.826 4.320 0.000 0.000 0.245 107 A C 1.151 178.728 177.584 -0.010 0.000 1.072 107 A CA 1.571 53.601 52.037 -0.012 0.000 0.761 107 A CB -0.668 18.326 19.000 -0.010 0.000 1.004 107 A HN 1.285 nan 8.150 nan 0.000 0.499 108 G N 1.149 109.943 108.800 -0.010 0.000 3.288 108 G HA2 -0.037 3.923 3.960 0.000 0.000 0.195 108 G HA3 -0.037 3.923 3.960 0.000 0.000 0.195 108 G C -0.165 174.729 174.900 -0.009 0.000 1.093 108 G CA 0.044 45.138 45.100 -0.009 0.000 0.852 108 G HN 0.741 nan 8.290 nan 0.000 0.453 109 I N 3.266 123.830 120.570 -0.010 0.000 2.466 109 I HA 0.416 4.586 4.170 0.000 0.000 0.279 109 I C -2.451 173.661 176.117 -0.008 0.000 1.033 109 I CA -2.047 59.248 61.300 -0.009 0.000 1.123 109 I CB 0.948 38.941 38.000 -0.011 0.000 1.237 109 I HN 0.005 nan 8.210 nan 0.000 0.460 110 P HA 0.502 nan 4.420 nan 0.000 0.284 110 P C -0.701 176.595 177.300 -0.006 0.000 1.258 110 P CA -0.527 62.567 63.100 -0.010 0.000 0.824 110 P CB 1.872 33.568 31.700 -0.007 0.000 1.038 111 V N 1.406 121.307 119.914 -0.021 0.000 2.483 111 V HA 0.535 4.655 4.120 0.000 0.000 0.297 111 V C 0.045 176.094 176.094 -0.075 0.000 1.027 111 V CA -0.972 61.316 62.300 -0.019 0.000 0.855 111 V CB 1.517 33.337 31.823 -0.004 0.000 0.995 111 V HN 0.773 nan 8.190 nan 0.000 0.424 112 A N 3.911 126.680 122.820 -0.085 0.000 2.404 112 A HA 0.620 4.940 4.320 0.000 0.000 0.273 112 A C 0.432 177.794 177.584 -0.370 0.000 1.144 112 A CA 0.089 51.967 52.037 -0.265 0.000 0.806 112 A CB -0.056 18.791 19.000 -0.257 0.000 1.080 112 A HN 0.759 nan 8.150 nan 0.000 0.509 113 T N 2.978 117.200 114.554 -0.553 0.000 2.823 113 T HA 0.650 5.000 4.350 0.000 0.000 0.279 113 T C -0.546 173.665 174.700 -0.815 0.000 0.998 113 T CA 0.066 61.900 62.100 -0.443 0.000 0.994 113 T CB 0.569 69.303 68.868 -0.223 0.000 0.960 113 T HN 0.384 nan 8.240 nan 0.000 0.448 114 F N 0.715 120.603 119.950 -0.103 0.000 2.631 114 F HA 0.718 5.245 4.527 0.000 0.000 0.350 114 F C 0.898 176.664 175.800 -0.056 0.000 1.080 114 F CA -1.450 56.496 58.000 -0.091 0.000 1.026 114 F CB 0.600 39.544 39.000 -0.094 0.000 1.347 114 F HN 0.622 nan 8.300 nan 0.000 0.501 115 A N 0.711 123.617 122.820 0.142 0.000 2.507 115 A HA 0.260 4.580 4.320 0.000 0.000 0.235 115 A C -0.009 177.608 177.584 0.055 0.000 1.070 115 A CA -0.293 51.784 52.037 0.066 0.000 0.768 115 A CB -0.464 18.572 19.000 0.060 0.000 1.011 115 A HN 0.596 nan 8.150 nan 0.000 0.502 116 I N 1.775 122.362 120.570 0.029 0.000 2.752 116 I HA 0.317 4.487 4.170 0.000 0.000 0.289 116 I C 1.283 177.410 176.117 0.016 0.000 1.197 116 I CA 1.736 63.049 61.300 0.021 0.000 1.432 116 I CB -0.648 37.359 38.000 0.012 0.000 1.359 116 I HN 1.181 nan 8.210 nan 0.000 0.571 120 G N 0.477 109.293 108.800 0.026 0.000 2.422 120 G HA2 0.189 4.149 3.960 0.000 0.000 0.218 120 G HA3 0.189 4.149 3.960 0.000 0.000 0.218 120 G C 1.626 176.499 174.900 -0.046 0.000 1.140 120 G CA 1.751 46.888 45.100 0.061 0.000 0.775 120 G HN 1.220 nan 8.290 nan 0.000 0.545 121 A N 1.141 123.923 122.820 -0.063 0.000 1.858 121 A HA -0.034 4.286 4.320 0.000 0.000 0.216 121 A C 2.299 179.783 177.584 -0.166 0.000 1.190 121 A CA 2.004 53.973 52.037 -0.113 0.000 0.617 121 A CB -0.408 18.527 19.000 -0.108 0.000 0.827 121 A HN 0.361 nan 8.150 nan 0.000 0.443 122 K N -0.488 119.831 120.400 -0.134 0.000 2.032 122 K HA -0.149 4.171 4.320 0.000 0.000 0.209 122 K C 1.833 178.318 176.600 -0.192 0.000 1.048 122 K CA 1.510 57.711 56.287 -0.143 0.000 0.927 122 K CB -0.261 32.194 32.500 -0.074 0.000 0.712 122 K HN 0.369 nan 8.250 nan 0.000 0.441 123 N N 0.762 119.355 118.700 -0.179 0.000 2.244 123 N HA -0.103 4.637 4.740 0.000 0.000 0.183 123 N C 1.634 176.793 175.510 -0.586 0.000 1.016 123 N CA 1.203 54.111 53.050 -0.236 0.000 0.866 123 N CB -0.279 38.178 38.487 -0.050 0.000 0.980 123 N HN 0.197 nan 8.380 nan 0.000 0.430 124 A N 0.813 123.158 122.820 -0.792 0.000 1.933 124 A HA -0.020 4.300 4.320 0.000 0.000 0.218 124 A C 2.332 179.667 177.584 -0.415 0.000 1.175 124 A CA 1.908 53.392 52.037 -0.923 0.000 0.628 124 A CB -0.753 17.914 19.000 -0.556 0.000 0.814 124 A HN 0.312 nan 8.150 nan 0.000 0.444 125 A N -0.312 122.320 122.820 -0.312 0.000 1.898 125 A HA 0.004 4.324 4.320 0.000 0.000 0.216 125 A C 2.150 179.593 177.584 -0.234 0.000 1.181 125 A CA 1.421 53.313 52.037 -0.242 0.000 0.620 125 A CB -0.562 18.286 19.000 -0.253 0.000 0.819 125 A HN 0.468 nan 8.150 nan 0.000 0.442 126 L N -2.282 118.780 121.223 -0.269 0.000 2.093 126 L HA -0.126 4.214 4.340 0.000 0.000 0.208 126 L C 2.449 179.245 176.870 -0.124 0.000 1.085 126 L CA 1.420 56.107 54.840 -0.255 0.000 0.755 126 L CB -0.473 41.421 42.059 -0.276 0.000 0.904 126 L HN 0.497 nan 8.230 nan 0.000 0.435 127 F N 0.592 120.395 119.950 -0.246 0.000 2.186 127 F HA -0.165 4.362 4.527 0.000 0.000 0.299 127 F C 2.446 178.195 175.800 -0.085 0.000 1.090 127 F CA 1.034 58.960 58.000 -0.123 0.000 1.307 127 F CB -0.086 38.860 39.000 -0.091 0.000 1.019 127 F HN -0.003 nan 8.300 nan 0.000 0.489 128 A N 0.479 123.303 122.820 0.006 0.000 1.883 128 A HA -0.165 4.155 4.320 0.000 0.000 0.217 128 A C 2.414 179.934 177.584 -0.107 0.000 1.186 128 A CA 1.877 53.894 52.037 -0.033 0.000 0.624 128 A CB -1.570 17.414 19.000 -0.026 0.000 0.822 128 A HN 0.470 nan 8.150 nan 0.000 0.444 129 A N 0.339 123.083 122.820 -0.127 0.000 1.908 129 A HA -0.147 4.173 4.320 0.000 0.000 0.218 129 A C 2.509 180.007 177.584 -0.144 0.000 1.181 129 A CA 2.582 54.545 52.037 -0.123 0.000 0.627 129 A CB -1.038 17.877 19.000 -0.142 0.000 0.818 129 A HN 1.095 nan 8.150 nan 0.000 0.445 130 S N -0.366 115.202 115.700 -0.219 0.000 2.428 130 S HA -0.025 4.445 4.470 0.000 0.000 0.230 130 S C 1.804 176.238 174.600 -0.276 0.000 1.014 130 S CA 1.202 59.252 58.200 -0.251 0.000 0.957 130 S CB -0.627 62.379 63.200 -0.323 0.000 0.784 130 S HN 0.490 nan 8.310 nan 0.000 0.499 131 I N 0.971 121.348 120.570 -0.322 0.000 2.286 131 I HA -0.044 4.126 4.170 0.000 0.000 0.245 131 I C 2.194 178.265 176.117 -0.077 0.000 1.104 131 I CA 1.059 62.236 61.300 -0.204 0.000 1.397 131 I CB -0.234 37.679 38.000 -0.145 0.000 1.072 131 I HN 0.272 nan 8.210 nan 0.000 0.417 132 L N 0.516 121.699 121.223 -0.066 0.000 2.313 132 L HA -0.139 4.201 4.340 0.000 0.000 0.214 132 L C 2.681 179.545 176.870 -0.011 0.000 1.119 132 L CA 0.592 55.419 54.840 -0.023 0.000 0.809 132 L CB -0.555 41.491 42.059 -0.022 0.000 0.933 132 L HN 0.369 nan 8.230 nan 0.000 0.449 133 Q N -0.182 119.605 119.800 -0.022 0.000 2.197 133 Q HA -0.325 4.015 4.340 0.000 0.000 0.207 133 Q C 2.021 178.036 176.000 0.026 0.000 0.984 133 Q CA 1.970 57.769 55.803 -0.007 0.000 0.869 133 Q CB -0.751 27.977 28.738 -0.016 0.000 0.906 133 Q HN 0.593 nan 8.270 nan 0.000 0.426 134 H N 0.912 119.955 119.070 -0.045 0.000 2.489 134 H HA -0.067 4.489 4.556 0.000 0.000 0.293 134 H C 1.048 176.363 175.328 -0.023 0.000 1.066 134 H CA 1.698 57.727 56.048 -0.032 0.000 1.305 134 H CB 0.416 30.158 29.762 -0.034 0.000 1.386 134 H HN 0.626 nan 8.280 nan 0.000 0.551 135 T N -2.948 111.548 114.554 -0.097 0.000 3.054 135 T HA 0.119 4.469 4.350 0.000 0.000 0.255 135 T C -0.188 174.459 174.700 -0.087 0.000 1.035 135 T CA -0.210 61.816 62.100 -0.124 0.000 0.941 135 T CB 0.440 69.281 68.868 -0.045 0.000 1.026 135 T HN 0.161 nan 8.240 nan 0.000 0.533 136 D N 0.471 120.830 120.400 -0.067 0.000 2.764 136 D HA 0.308 4.948 4.640 0.000 0.000 0.227 136 D C 0.971 177.250 176.300 -0.035 0.000 1.347 136 D CA -0.708 53.265 54.000 -0.044 0.000 0.953 136 D CB 1.191 41.975 40.800 -0.026 0.000 1.476 136 D HN 0.214 nan 8.370 nan 0.000 0.585 137 I N 1.191 121.741 120.570 -0.033 0.000 2.493 137 I HA -0.048 4.122 4.170 0.000 0.000 0.254 137 I C 1.130 177.241 176.117 -0.010 0.000 1.160 137 I CA 0.649 61.937 61.300 -0.021 0.000 1.445 137 I CB -0.143 37.845 38.000 -0.020 0.000 1.086 137 I HN 0.168 nan 8.210 nan 0.000 0.433 138 N N 1.911 120.606 118.700 -0.009 0.000 2.171 138 N HA -0.017 4.723 4.740 0.000 0.000 0.184 138 N C 1.995 177.506 175.510 0.002 0.000 1.021 138 N CA 1.572 54.622 53.050 -0.001 0.000 0.854 138 N CB -0.209 38.278 38.487 0.000 0.000 0.994 138 N HN 0.454 nan 8.380 nan 0.000 0.426 139 I N 1.393 121.960 120.570 -0.004 0.000 2.226 139 I HA -0.211 3.959 4.170 0.000 0.000 0.245 139 I C 2.392 178.503 176.117 -0.009 0.000 1.100 139 I CA 0.860 62.155 61.300 -0.008 0.000 1.374 139 I CB -0.297 37.694 38.000 -0.015 0.000 1.057 139 I HN 0.036 nan 8.210 nan 0.000 0.413 140 A N 0.691 123.506 122.820 -0.008 0.000 1.883 140 A HA -0.289 4.031 4.320 0.000 0.000 0.217 140 A C 2.409 179.998 177.584 0.009 0.000 1.186 140 A CA 2.052 54.088 52.037 -0.002 0.000 0.624 140 A CB -0.581 18.419 19.000 -0.001 0.000 0.822 140 A HN 0.347 nan 8.150 nan 0.000 0.444 141 K N -0.534 119.872 120.400 0.011 0.000 2.057 141 K HA -0.065 4.255 4.320 0.000 0.000 0.206 141 K C 2.182 178.802 176.600 0.033 0.000 1.050 141 K CA 1.112 57.411 56.287 0.020 0.000 0.935 141 K CB -0.303 32.206 32.500 0.016 0.000 0.715 141 K HN 0.387 nan 8.250 nan 0.000 0.439 142 A N 1.218 124.056 122.820 0.030 0.000 1.933 142 A HA -0.154 4.166 4.320 0.000 0.000 0.218 142 A C 2.000 179.629 177.584 0.074 0.000 1.175 142 A CA 1.220 53.286 52.037 0.048 0.000 0.628 142 A CB -0.496 18.523 19.000 0.032 0.000 0.814 142 A HN 0.365 nan 8.150 nan 0.000 0.444 143 L N -0.349 120.897 121.223 0.038 0.000 2.044 143 L HA 0.059 4.399 4.340 0.000 0.000 0.205 143 L C 2.672 179.603 176.870 0.101 0.000 1.075 143 L CA 2.077 56.941 54.840 0.041 0.000 0.747 143 L CB -0.922 41.125 42.059 -0.019 0.000 0.903 143 L HN 0.323 nan 8.230 nan 0.000 0.435 144 A N -0.695 122.166 122.820 0.067 0.000 1.948 144 A HA -0.277 4.043 4.320 0.000 0.000 0.220 144 A C 2.261 179.896 177.584 0.085 0.000 1.177 144 A CA 1.969 54.047 52.037 0.068 0.000 0.636 144 A CB -0.706 18.320 19.000 0.043 0.000 0.815 144 A HN 0.558 nan 8.150 nan 0.000 0.449 145 E N -0.923 119.330 120.200 0.088 0.000 2.072 145 E HA -0.117 4.233 4.350 0.000 0.000 0.190 145 E C 1.620 178.278 176.600 0.098 0.000 0.982 145 E CA 1.105 57.551 56.400 0.076 0.000 0.803 145 E CB -0.532 29.205 29.700 0.062 0.000 0.755 145 E HN 0.522 nan 8.360 nan 0.000 0.453 146 F N 1.285 121.231 119.950 -0.007 0.000 2.091 146 F HA -0.230 4.297 4.527 0.000 0.000 0.299 146 F C 2.181 177.979 175.800 -0.004 0.000 1.103 146 F CA 2.109 60.102 58.000 -0.013 0.000 1.228 146 F CB -0.109 38.880 39.000 -0.019 0.000 0.984 146 F HN -0.039 nan 8.300 nan 0.000 0.477 147 R N -0.063 120.599 120.500 0.269 0.000 2.075 147 R HA -0.088 4.252 4.340 0.000 0.000 0.232 147 R C 2.494 178.820 176.300 0.044 0.000 1.126 147 R CA 1.182 57.382 56.100 0.166 0.000 0.963 147 R CB -0.905 29.492 30.300 0.160 0.000 0.858 147 R HN 0.390 nan 8.270 nan 0.000 0.435 148 A N 1.152 123.995 122.820 0.039 0.000 1.940 148 A HA -0.246 4.074 4.320 0.000 0.000 0.219 148 A C 2.056 179.633 177.584 -0.012 0.000 1.176 148 A CA 1.847 53.894 52.037 0.017 0.000 0.631 148 A CB -0.358 18.656 19.000 0.022 0.000 0.814 148 A HN 0.281 nan 8.150 nan 0.000 0.446 149 E N 0.532 120.695 120.200 -0.061 0.000 2.072 149 E HA -0.222 4.128 4.350 0.000 0.000 0.190 149 E C 2.240 178.779 176.600 -0.102 0.000 0.982 149 E CA 1.732 58.075 56.400 -0.096 0.000 0.803 149 E CB -0.518 29.080 29.700 -0.171 0.000 0.755 149 E HN 0.813 nan 8.360 nan 0.000 0.453 150 Q N -0.714 118.971 119.800 -0.192 0.000 2.167 150 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 150 Q C 1.746 177.767 176.000 0.035 0.000 0.970 150 Q CA 1.769 57.496 55.803 -0.126 0.000 0.855 150 Q CB -0.419 28.188 28.738 -0.218 0.000 0.911 150 Q HN 0.129 nan 8.270 nan 0.000 0.438 151 T N 0.963 115.529 114.554 0.021 0.000 2.737 151 T HA -0.121 4.229 4.350 0.000 0.000 0.265 151 T C 1.739 176.465 174.700 0.044 0.000 1.038 151 T CA 1.405 63.528 62.100 0.038 0.000 1.144 151 T CB -0.182 68.704 68.868 0.030 0.000 0.866 151 T HN 0.369 nan 8.240 nan 0.000 0.434 152 R N -0.049 120.477 120.500 0.043 0.000 2.091 152 R HA -0.090 4.250 4.340 0.000 0.000 0.238 152 R C 2.171 178.513 176.300 0.071 0.000 1.136 152 R CA 1.364 57.490 56.100 0.042 0.000 0.959 152 R CB -0.544 29.777 30.300 0.036 0.000 0.856 152 R HN 0.347 nan 8.270 nan 0.000 0.437 153 F N 0.531 120.447 119.950 -0.056 0.000 2.120 153 F HA -0.232 4.295 4.527 0.000 0.000 0.300 153 F C 1.795 177.572 175.800 -0.039 0.000 1.095 153 F CA 1.641 59.609 58.000 -0.053 0.000 1.249 153 F CB -0.196 38.759 39.000 -0.075 0.000 0.995 153 F HN -0.147 nan 8.300 nan 0.000 0.480 154 V N 0.241 120.142 119.914 -0.023 0.000 2.407 154 V HA -0.248 3.872 4.120 0.000 0.000 0.245 154 V C 2.427 178.455 176.094 -0.110 0.000 1.041 154 V CA 1.619 63.854 62.300 -0.108 0.000 1.040 154 V CB -0.713 31.108 31.823 -0.004 0.000 0.671 154 V HN 0.326 nan 8.190 nan 0.000 0.455 155 L N -0.096 121.092 121.223 -0.057 0.000 2.131 155 L HA -0.171 4.169 4.340 0.000 0.000 0.210 155 L C 2.430 179.256 176.870 -0.073 0.000 1.092 155 L CA 1.619 56.430 54.840 -0.049 0.000 0.759 155 L CB -0.581 41.465 42.059 -0.022 0.000 0.903 155 L HN 0.393 nan 8.230 nan 0.000 0.435 156 E N -0.233 119.909 120.200 -0.096 0.000 2.435 156 E HA -0.021 4.329 4.350 0.000 0.000 0.195 156 E C 0.186 176.693 176.600 -0.155 0.000 1.029 156 E CA 0.232 56.570 56.400 -0.104 0.000 0.865 156 E CB 0.192 29.843 29.700 -0.083 0.000 0.833 156 E HN 0.431 nan 8.360 nan 0.000 0.510 157 N N 0.979 119.544 118.700 -0.224 0.000 2.696 157 N HA 0.089 4.829 4.740 0.000 0.000 0.308 157 N C -2.021 173.382 175.510 -0.178 0.000 1.915 157 N CA -0.626 52.274 53.050 -0.249 0.000 0.906 157 N CB 1.137 39.351 38.487 -0.454 0.000 1.284 157 N HN 0.120 nan 8.380 nan 0.000 0.488 158 P HA -0.057 nan 4.420 nan 0.000 0.221 158 P C 0.095 177.354 177.300 -0.068 0.000 1.150 158 P CA 0.919 63.971 63.100 -0.081 0.000 0.800 158 P CB 0.440 32.105 31.700 -0.059 0.000 0.787 159 D N 1.136 121.494 120.400 -0.070 0.000 2.313 159 D HA 0.126 4.766 4.640 0.000 0.000 0.239 159 D C -1.144 175.123 176.300 -0.055 0.000 1.142 159 D CA -2.121 51.847 54.000 -0.053 0.000 0.847 159 D CB 1.017 41.789 40.800 -0.046 0.000 1.082 159 D HN 0.031 nan 8.370 nan 0.000 0.480 160 P HA 0.068 nan 4.420 nan 0.000 0.240 160 P C 0.630 177.914 177.300 -0.026 0.000 1.190 160 P CA -0.048 63.031 63.100 -0.035 0.000 0.781 160 P CB 0.612 32.297 31.700 -0.024 0.000 0.931 161 R N 0.000 120.485 120.500 -0.025 0.000 2.786 161 R HA 0.000 4.340 4.340 0.000 0.000 0.208 161 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 161 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535