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 3opq_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 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 V N 4.402 124.313 119.914 -0.005 0.000 2.372 3 V HA 0.348 4.468 4.120 0.000 0.000 0.261 3 V C 0.856 176.967 176.094 0.028 0.000 1.055 3 V CA 0.054 62.358 62.300 0.008 0.000 0.930 3 V CB 0.428 32.245 31.823 -0.009 0.000 1.031 3 V HN 0.994 nan 8.190 nan 0.000 0.479 4 Q N 3.005 122.838 119.800 0.054 0.000 2.353 4 Q HA 0.250 4.590 4.340 0.000 0.000 0.240 4 Q C -0.139 175.905 176.000 0.073 0.000 0.868 4 Q CA 0.230 56.063 55.803 0.051 0.000 0.944 4 Q CB 1.678 30.441 28.738 0.043 0.000 1.104 4 Q HN 0.612 nan 8.270 nan 0.000 0.531 5 V N 0.804 120.787 119.914 0.115 0.000 2.448 5 V HA 0.553 4.673 4.120 0.000 0.000 0.295 5 V C 0.033 176.240 176.094 0.188 0.000 1.025 5 V CA -0.886 61.495 62.300 0.136 0.000 0.859 5 V CB 1.538 33.435 31.823 0.124 0.000 0.988 5 V HN 0.171 nan 8.190 nan 0.000 0.431 6 G N 3.355 112.269 108.800 0.191 0.000 2.319 6 G HA2 0.543 4.503 3.960 0.000 0.000 0.308 6 G HA3 0.543 4.503 3.960 0.000 0.000 0.308 6 G C -0.781 174.245 174.900 0.211 0.000 1.117 6 G CA -0.315 44.948 45.100 0.271 0.000 0.903 6 G HN 0.548 nan 8.290 nan 0.000 0.436 7 V N 4.915 124.946 119.914 0.196 0.000 2.328 7 V HA 0.489 4.609 4.120 0.000 0.000 0.278 7 V C 0.443 176.585 176.094 0.080 0.000 1.021 7 V CA -0.461 61.916 62.300 0.128 0.000 0.838 7 V CB 0.266 32.175 31.823 0.144 0.000 0.999 7 V HN 0.745 nan 8.190 nan 0.000 0.447 11 S N -0.645 115.059 115.700 0.006 0.000 2.615 11 S HA 0.492 4.962 4.470 0.000 0.000 0.269 11 S C 0.335 174.954 174.600 0.032 0.000 1.161 11 S CA -0.287 57.920 58.200 0.012 0.000 0.817 11 S CB 1.728 64.938 63.200 0.017 0.000 1.131 11 S HN 0.092 nan 8.310 nan 0.000 0.467 12 K N 1.041 121.454 120.400 0.022 0.000 2.211 12 K HA -0.089 4.231 4.320 0.000 0.000 0.204 12 K C 2.132 178.793 176.600 0.102 0.000 1.047 12 K CA 1.650 57.960 56.287 0.038 0.000 0.935 12 K CB -0.392 32.111 32.500 0.005 0.000 0.728 12 K HN 0.749 nan 8.250 nan 0.000 0.452 13 S N 1.111 116.857 115.700 0.077 0.000 2.481 13 S HA -0.100 4.370 4.470 0.000 0.000 0.231 13 S C 1.223 175.881 174.600 0.097 0.000 0.996 13 S CA 0.950 59.199 58.200 0.082 0.000 0.942 13 S CB -0.057 63.172 63.200 0.049 0.000 0.768 13 S HN 0.143 nan 8.310 nan 0.000 0.520 14 D N 0.451 120.913 120.400 0.104 0.000 2.371 14 D HA -0.023 4.617 4.640 0.000 0.000 0.221 14 D C 1.169 177.562 176.300 0.155 0.000 0.986 14 D CA 0.255 54.314 54.000 0.099 0.000 0.899 14 D CB -0.351 40.497 40.800 0.081 0.000 0.902 14 D HN 0.657 nan 8.370 nan 0.000 0.530 15 W N 1.948 123.244 121.300 -0.007 0.000 2.418 15 W HA -0.217 4.443 4.660 0.000 0.000 0.292 15 W C 1.997 178.513 176.519 -0.005 0.000 1.213 15 W CA 1.404 58.746 57.345 -0.005 0.000 1.283 15 W CB 0.194 29.654 29.460 -0.000 0.000 1.119 15 W HN 0.025 nan 8.180 nan 0.000 0.542 16 S N 0.436 116.113 115.700 -0.039 0.000 2.387 16 S HA -0.166 4.304 4.470 0.000 0.000 0.230 16 S C 1.011 175.491 174.600 -0.199 0.000 1.035 16 S CA 1.641 59.749 58.200 -0.154 0.000 1.014 16 S CB -1.107 62.067 63.200 -0.042 0.000 0.836 16 S HN 0.065 nan 8.310 nan 0.000 0.466 20 E N 1.018 120.989 120.200 -0.382 0.000 2.150 20 E HA -0.132 4.218 4.350 0.000 0.000 0.193 20 E C 1.788 178.262 176.600 -0.210 0.000 0.985 20 E CA 1.206 57.464 56.400 -0.237 0.000 0.814 20 E CB -0.270 29.323 29.700 -0.178 0.000 0.752 20 E HN 0.415 nan 8.360 nan 0.000 0.466 21 C N 0.655 119.821 119.300 -0.224 0.000 2.442 21 C HA -0.160 4.300 4.460 0.000 0.000 0.279 21 C C 3.017 177.840 174.990 -0.279 0.000 1.237 21 C CA 1.000 59.887 59.018 -0.219 0.000 1.722 21 C CB -1.117 26.516 27.740 -0.179 0.000 2.056 21 C HN 0.509 nan 8.230 nan 0.000 0.469 22 C N 0.940 120.058 119.300 -0.304 0.000 2.401 22 C HA -0.128 4.332 4.460 0.000 0.000 0.276 22 C C 2.243 177.045 174.990 -0.313 0.000 1.233 22 C CA 1.673 60.425 59.018 -0.443 0.000 1.753 22 C CB -1.518 26.142 27.740 -0.134 0.000 2.029 22 C HN 0.634 nan 8.230 nan 0.000 0.478 23 D N 0.520 120.810 120.400 -0.185 0.000 2.182 23 D HA -0.077 4.563 4.640 0.000 0.000 0.201 23 D C 1.873 178.119 176.300 -0.091 0.000 0.986 23 D CA 1.129 55.072 54.000 -0.096 0.000 0.847 23 D CB -0.327 40.419 40.800 -0.090 0.000 0.942 23 D HN 0.497 nan 8.370 nan 0.000 0.467 24 I N 0.146 120.628 120.570 -0.146 0.000 2.333 24 I HA -0.156 4.014 4.170 0.000 0.000 0.246 24 I C 2.293 178.311 176.117 -0.164 0.000 1.106 24 I CA 0.334 61.544 61.300 -0.150 0.000 1.411 24 I CB 0.027 37.895 38.000 -0.220 0.000 1.082 24 I HN -0.049 nan 8.210 nan 0.000 0.420 25 L N 0.334 121.423 121.223 -0.225 0.000 2.043 25 L HA -0.283 4.057 4.340 0.000 0.000 0.212 25 L C 2.146 179.003 176.870 -0.021 0.000 1.075 25 L CA 1.322 56.050 54.840 -0.186 0.000 0.752 25 L CB -0.812 41.005 42.059 -0.404 0.000 0.891 25 L HN 0.296 nan 8.230 nan 0.000 0.432 26 D N 0.172 120.583 120.400 0.019 0.000 2.104 26 D HA -0.177 4.463 4.640 0.000 0.000 0.194 26 D C 1.896 178.238 176.300 0.069 0.000 0.994 26 D CA 1.467 55.544 54.000 0.129 0.000 0.830 26 D CB -0.461 40.416 40.800 0.129 0.000 0.959 26 D HN 0.461 nan 8.370 nan 0.000 0.452 27 N N 0.151 118.872 118.700 0.034 0.000 2.166 27 N HA -0.081 4.659 4.740 0.000 0.000 0.186 27 N C 1.635 177.169 175.510 0.041 0.000 1.019 27 N CA 0.389 53.466 53.050 0.046 0.000 0.856 27 N CB -0.016 38.512 38.487 0.069 0.000 0.993 27 N HN 0.146 nan 8.380 nan 0.000 0.426 28 L N 0.002 121.229 121.223 0.006 0.000 2.599 28 L HA 0.153 4.493 4.340 0.000 0.000 0.230 28 L C 1.023 177.904 176.870 0.018 0.000 1.141 28 L CA -0.073 54.766 54.840 -0.002 0.000 0.877 28 L CB -0.272 41.749 42.059 -0.063 0.000 1.009 28 L HN 0.236 nan 8.230 nan 0.000 0.447 29 G N 1.442 110.266 108.800 0.041 0.000 2.198 29 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 29 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 29 G C 0.013 174.947 174.900 0.058 0.000 1.042 29 G CA -0.067 45.063 45.100 0.050 0.000 0.791 29 G HN 0.324 nan 8.290 nan 0.000 0.502 30 I N 1.053 121.673 120.570 0.083 0.000 2.336 30 I HA 0.512 4.682 4.170 0.000 0.000 0.292 30 I C 1.222 177.458 176.117 0.198 0.000 0.991 30 I CA -0.459 60.900 61.300 0.098 0.000 1.227 30 I CB 1.640 39.677 38.000 0.062 0.000 1.366 30 I HN 0.157 nan 8.210 nan 0.000 0.466 31 G N 5.754 114.632 108.800 0.130 0.000 2.403 31 G HA2 0.402 4.362 3.960 0.000 0.000 0.259 31 G HA3 0.402 4.362 3.960 0.000 0.000 0.259 31 G C -1.113 173.895 174.900 0.181 0.000 1.244 31 G CA 0.073 45.227 45.100 0.091 0.000 0.849 31 G HN 0.656 nan 8.290 nan 0.000 0.532 32 Y N -1.109 119.210 120.300 0.031 0.000 2.689 32 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 32 Y C -0.617 175.316 175.900 0.055 0.000 1.208 32 Y CA -1.641 56.486 58.100 0.045 0.000 1.055 32 Y CB 1.114 39.603 38.460 0.049 0.000 1.304 32 Y HN 0.718 nan 8.280 nan 0.000 0.455 33 E N 0.827 121.134 120.200 0.177 0.000 2.343 33 E HA 0.787 5.137 4.350 0.000 0.000 0.270 33 E C -1.442 175.316 176.600 0.263 0.000 0.895 33 E CA -1.125 55.337 56.400 0.104 0.000 0.767 33 E CB 2.478 32.233 29.700 0.092 0.000 1.248 33 E HN 0.953 nan 8.360 nan 0.000 0.440 34 C N 0.144 119.555 119.300 0.186 0.000 2.626 34 C HA 0.866 5.326 4.460 0.000 0.000 0.310 34 C C -0.584 174.422 174.990 0.027 0.000 1.191 34 C CA -0.794 58.317 59.018 0.154 0.000 1.517 34 C CB 0.527 28.404 27.740 0.229 0.000 2.102 34 C HN 1.049 nan 8.230 nan 0.000 0.479 35 E N 0.951 121.145 120.200 -0.010 0.000 2.335 35 E HA 0.533 4.883 4.350 0.000 0.000 0.280 35 E C -1.532 175.009 176.600 -0.099 0.000 0.918 35 E CA -0.479 55.880 56.400 -0.067 0.000 0.765 35 E CB 2.051 31.713 29.700 -0.063 0.000 1.218 35 E HN 0.646 nan 8.360 nan 0.000 0.425 36 V N 4.145 124.004 119.914 -0.091 0.000 2.439 36 V HA 0.236 4.356 4.120 0.000 0.000 0.271 36 V C -0.394 175.642 176.094 -0.096 0.000 1.040 36 V CA -0.164 62.090 62.300 -0.078 0.000 1.002 36 V CB 0.902 32.688 31.823 -0.062 0.000 1.000 36 V HN 0.458 nan 8.190 nan 0.000 0.477 37 V N 4.430 124.275 119.914 -0.116 0.000 2.419 37 V HA 0.329 4.449 4.120 0.000 0.000 0.287 37 V C 0.051 176.091 176.094 -0.090 0.000 1.017 37 V CA -0.318 61.908 62.300 -0.124 0.000 0.844 37 V CB 1.852 33.536 31.823 -0.232 0.000 1.011 37 V HN 0.813 nan 8.190 nan 0.000 0.429 38 S N 3.648 119.308 115.700 -0.066 0.000 2.422 38 S HA 0.563 5.033 4.470 0.000 0.000 0.298 38 S C 1.391 175.933 174.600 -0.096 0.000 1.118 38 S CA 0.151 58.309 58.200 -0.070 0.000 1.083 38 S CB 1.448 64.628 63.200 -0.034 0.000 0.971 38 S HN 1.001 nan 8.310 nan 0.000 0.478 39 A N 4.363 127.074 122.820 -0.181 0.000 1.917 39 A HA -0.147 4.173 4.320 0.000 0.000 0.219 39 A C 1.569 179.023 177.584 -0.215 0.000 1.182 39 A CA 2.087 53.977 52.037 -0.246 0.000 0.633 39 A CB -0.955 17.789 19.000 -0.426 0.000 0.819 39 A HN 1.017 nan 8.150 nan 0.000 0.448 40 H N -2.293 116.770 119.070 -0.011 0.000 2.516 40 H HA 0.194 4.750 4.556 0.000 0.000 0.284 40 H C 2.238 177.551 175.328 -0.026 0.000 0.999 40 H CA 0.621 56.658 56.048 -0.018 0.000 1.303 40 H CB 0.259 30.002 29.762 -0.033 0.000 1.452 40 H HN 0.364 nan 8.280 nan 0.000 0.530 41 R N 0.293 120.836 120.500 0.072 0.000 2.237 41 R HA 0.058 4.398 4.340 0.000 0.000 0.195 41 R C 0.427 176.728 176.300 0.002 0.000 0.956 41 R CA 1.278 57.397 56.100 0.031 0.000 1.029 41 R CB 0.632 30.947 30.300 0.023 0.000 0.972 41 R HN 0.185 nan 8.270 nan 0.000 0.493 42 T N -1.561 112.985 114.554 -0.013 0.000 3.532 42 T HA 0.253 4.603 4.350 0.000 0.000 0.241 42 T C -2.108 172.569 174.700 -0.038 0.000 1.238 42 T CA -1.496 60.591 62.100 -0.022 0.000 1.405 42 T CB 1.089 69.948 68.868 -0.016 0.000 0.971 42 T HN -0.132 nan 8.240 nan 0.000 0.640 43 P HA -0.069 nan 4.420 nan 0.000 0.216 43 P C 0.826 178.015 177.300 -0.184 0.000 1.150 43 P CA 1.124 64.139 63.100 -0.142 0.000 0.837 43 P CB 0.282 31.871 31.700 -0.186 0.000 0.786 44 D N -0.000 120.326 120.400 -0.123 0.000 2.117 44 D HA -0.085 4.555 4.640 0.000 0.000 0.198 44 D C 1.284 177.608 176.300 0.041 0.000 0.982 44 D CA 0.901 54.862 54.000 -0.066 0.000 0.828 44 D CB -0.468 40.311 40.800 -0.036 0.000 0.967 44 D HN 0.272 nan 8.370 nan 0.000 0.464 48 D N -0.247 120.312 120.400 0.265 0.000 2.144 48 D HA -0.214 4.426 4.640 0.000 0.000 0.200 48 D C 2.139 178.524 176.300 0.142 0.000 0.978 48 D CA 1.665 55.762 54.000 0.162 0.000 0.833 48 D CB -0.031 40.846 40.800 0.130 0.000 0.961 48 D HN 0.316 nan 8.370 nan 0.000 0.470 49 Y N 0.560 120.903 120.300 0.071 0.000 2.145 49 Y HA -0.108 4.442 4.550 0.000 0.000 0.286 49 Y C 2.145 178.068 175.900 0.038 0.000 1.145 49 Y CA 1.862 59.992 58.100 0.049 0.000 1.148 49 Y CB -0.497 37.994 38.460 0.051 0.000 0.981 49 Y HN 0.049 nan 8.280 nan 0.000 0.507 50 A N 0.117 123.084 122.820 0.245 0.000 1.873 50 A HA -0.187 4.133 4.320 0.000 0.000 0.215 50 A C 2.051 179.635 177.584 0.000 0.000 1.186 50 A CA 1.837 53.949 52.037 0.126 0.000 0.616 50 A CB -0.744 18.309 19.000 0.089 0.000 0.823 50 A HN 0.604 nan 8.150 nan 0.000 0.442 51 E N -0.654 119.542 120.200 -0.007 0.000 2.118 51 E HA -0.150 4.200 4.350 0.000 0.000 0.195 51 E C 1.948 178.519 176.600 -0.048 0.000 0.992 51 E CA 1.705 58.084 56.400 -0.035 0.000 0.804 51 E CB -0.210 29.482 29.700 -0.012 0.000 0.741 51 E HN 0.831 nan 8.360 nan 0.000 0.458 52 T N -2.387 112.124 114.554 -0.071 0.000 3.086 52 T HA 0.351 4.701 4.350 0.000 0.000 0.250 52 T C 1.776 176.388 174.700 -0.147 0.000 1.074 52 T CA 0.318 62.361 62.100 -0.095 0.000 0.988 52 T CB 0.479 69.294 68.868 -0.090 0.000 0.988 52 T HN 0.114 nan 8.240 nan 0.000 0.530 53 A N 2.606 125.315 122.820 -0.185 0.000 1.877 53 A HA -0.047 4.273 4.320 0.000 0.000 0.216 53 A C 2.352 179.869 177.584 -0.112 0.000 1.186 53 A CA 1.861 53.769 52.037 -0.215 0.000 0.620 53 A CB -0.702 18.188 19.000 -0.183 0.000 0.822 53 A HN 0.545 nan 8.150 nan 0.000 0.443 54 K N 0.389 120.747 120.400 -0.070 0.000 2.057 54 K HA -0.212 4.108 4.320 0.000 0.000 0.207 54 K C 1.981 178.557 176.600 -0.041 0.000 1.049 54 K CA 1.773 58.035 56.287 -0.042 0.000 0.931 54 K CB -0.238 32.244 32.500 -0.029 0.000 0.714 54 K HN 0.749 nan 8.250 nan 0.000 0.440 55 E N 0.010 120.182 120.200 -0.048 0.000 2.274 55 E HA -0.176 4.174 4.350 0.000 0.000 0.194 55 E C 1.631 178.204 176.600 -0.045 0.000 0.996 55 E CA 0.621 56.998 56.400 -0.040 0.000 0.840 55 E CB -0.086 29.593 29.700 -0.035 0.000 0.772 55 E HN 0.272 nan 8.360 nan 0.000 0.491 56 R N 0.216 120.677 120.500 -0.064 0.000 2.307 56 R HA 0.060 4.400 4.340 0.000 0.000 0.199 56 R C 1.007 177.278 176.300 -0.048 0.000 1.000 56 R CA 0.574 56.635 56.100 -0.065 0.000 1.023 56 R CB 0.239 30.478 30.300 -0.102 0.000 0.908 56 R HN 0.444 nan 8.270 nan 0.000 0.473 57 G N 0.757 109.534 108.800 -0.039 0.000 2.157 57 G HA2 -0.238 3.722 3.960 0.000 0.000 0.239 57 G HA3 -0.238 3.722 3.960 0.000 0.000 0.239 57 G C 0.109 175.000 174.900 -0.014 0.000 0.982 57 G CA -0.434 44.653 45.100 -0.022 0.000 0.650 57 G HN 0.133 nan 8.290 nan 0.000 0.527 58 L N -0.024 121.184 121.223 -0.025 0.000 2.439 58 L HA 0.366 4.706 4.340 0.000 0.000 0.269 58 L C 1.457 178.333 176.870 0.011 0.000 1.179 58 L CA -0.233 54.606 54.840 -0.002 0.000 0.828 58 L CB 0.757 42.808 42.059 -0.013 0.000 1.106 58 L HN -0.028 nan 8.230 nan 0.000 0.467 59 K N 1.628 122.045 120.400 0.030 0.000 2.399 59 K HA 0.299 4.619 4.320 0.000 0.000 0.196 59 K C -0.256 176.373 176.600 0.048 0.000 1.117 59 K CA 0.411 56.717 56.287 0.032 0.000 0.965 59 K CB 1.059 33.577 32.500 0.029 0.000 0.983 59 K HN 0.347 nan 8.250 nan 0.000 0.531 60 V N 2.025 121.977 119.914 0.063 0.000 2.888 60 V HA 0.465 4.585 4.120 0.000 0.000 0.309 60 V C -0.733 175.423 176.094 0.104 0.000 1.114 60 V CA -0.891 61.460 62.300 0.085 0.000 0.940 60 V CB 2.722 34.597 31.823 0.087 0.000 1.021 60 V HN -0.025 nan 8.190 nan 0.000 0.426 61 I N 4.338 124.978 120.570 0.118 0.000 2.406 61 I HA 0.528 4.698 4.170 0.000 0.000 0.290 61 I C -0.826 175.359 176.117 0.115 0.000 0.999 61 I CA -0.419 60.965 61.300 0.141 0.000 1.124 61 I CB 1.857 39.960 38.000 0.172 0.000 1.289 61 I HN 0.410 nan 8.210 nan 0.000 0.441 62 I N 5.820 126.448 120.570 0.096 0.000 2.355 62 I HA 0.585 4.755 4.170 0.000 0.000 0.288 62 I C -0.017 176.131 176.117 0.053 0.000 0.999 62 I CA -0.432 60.907 61.300 0.064 0.000 1.163 62 I CB 1.637 39.650 38.000 0.021 0.000 1.316 62 I HN 0.585 nan 8.210 nan 0.000 0.454 63 A N 4.840 127.691 122.820 0.051 0.000 2.330 63 A HA 0.837 5.157 4.320 0.000 0.000 0.313 63 A C -0.097 177.507 177.584 0.032 0.000 1.124 63 A CA -0.521 51.535 52.037 0.031 0.000 0.774 63 A CB 1.342 20.360 19.000 0.031 0.000 1.198 63 A HN 0.795 nan 8.150 nan 0.000 0.465 64 G N 0.392 109.206 108.800 0.023 0.000 2.416 64 G HA2 0.823 4.783 3.960 0.000 0.000 0.329 64 G HA3 0.823 4.783 3.960 0.000 0.000 0.329 64 G C -0.434 174.476 174.900 0.017 0.000 1.173 64 G CA 0.039 45.154 45.100 0.025 0.000 0.929 64 G HN 1.841 nan 8.290 nan 0.000 0.475 65 A N 0.277 123.108 122.820 0.019 0.000 2.608 65 A HA 0.933 5.253 4.320 0.000 0.000 0.292 65 A C -0.207 177.386 177.584 0.015 0.000 1.066 65 A CA -0.041 52.002 52.037 0.010 0.000 0.676 65 A CB 1.338 20.337 19.000 -0.003 0.000 1.277 65 A HN 1.815 nan 8.150 nan 0.000 0.413 66 G N -1.069 107.737 108.800 0.011 0.000 2.630 66 G HA2 0.822 4.782 3.960 0.000 0.000 0.296 66 G HA3 0.822 4.782 3.960 0.000 0.000 0.296 66 G C 0.649 175.553 174.900 0.006 0.000 1.285 66 G CA 0.290 45.397 45.100 0.012 0.000 0.958 66 G HN 2.474 nan 8.290 nan 0.000 0.479 67 G N -0.075 108.729 108.800 0.006 0.000 2.556 67 G HA2 0.212 4.172 3.960 0.000 0.000 0.283 67 G HA3 0.212 4.172 3.960 0.000 0.000 0.283 67 G C 0.917 175.818 174.900 0.002 0.000 1.177 67 G CA 0.632 45.731 45.100 -0.001 0.000 0.978 67 G HN 2.159 nan 8.290 nan 0.000 0.554 68 A N 0.743 123.545 122.820 -0.029 0.000 2.785 68 A HA 0.648 4.968 4.320 0.000 0.000 0.294 68 A C 0.910 178.404 177.584 -0.149 0.000 1.597 68 A CA 1.474 53.478 52.037 -0.054 0.000 1.283 68 A CB -0.912 18.004 19.000 -0.140 0.000 1.088 68 A HN 2.347 nan 8.150 nan 0.000 0.568 69 A N 2.561 125.397 122.820 0.026 0.000 2.527 69 A HA 0.445 4.765 4.320 0.000 0.000 0.313 69 A C 0.520 178.218 177.584 0.189 0.000 1.410 69 A CA -0.310 51.754 52.037 0.045 0.000 1.060 69 A CB -0.587 18.445 19.000 0.053 0.000 1.137 69 A HN 0.925 nan 8.150 nan 0.000 0.542 70 H N 2.068 121.156 119.070 0.030 0.000 2.648 70 H HA 0.031 4.587 4.556 0.000 0.000 0.265 70 H C 1.687 176.991 175.328 -0.039 0.000 0.961 70 H CA 0.088 56.141 56.048 0.009 0.000 1.185 70 H CB 0.439 30.233 29.762 0.055 0.000 1.449 70 H HN 0.633 nan 8.280 nan 0.000 0.523 71 L N 2.559 123.797 121.223 0.024 0.000 1.970 71 L HA -0.081 4.259 4.340 0.000 0.000 0.212 71 L C -0.876 176.017 176.870 0.038 0.000 1.071 71 L CA 1.841 56.679 54.840 -0.003 0.000 0.751 71 L CB -0.855 41.177 42.059 -0.045 0.000 0.889 71 L HN 0.074 nan 8.230 nan 0.000 0.432 72 P HA -0.059 nan 4.420 nan 0.000 0.215 72 P C 0.792 178.122 177.300 0.051 0.000 1.153 72 P CA 1.465 64.594 63.100 0.049 0.000 0.853 72 P CB -0.458 31.271 31.700 0.049 0.000 0.788 76 A N 0.519 123.356 122.820 0.029 0.000 1.972 76 A HA 0.026 4.346 4.320 0.000 0.000 0.219 76 A C 2.117 179.692 177.584 -0.015 0.000 1.169 76 A CA 2.555 54.600 52.037 0.014 0.000 0.635 76 A CB -0.510 18.501 19.000 0.019 0.000 0.810 76 A HN 1.002 nan 8.150 nan 0.000 0.446 77 A N -1.214 121.588 122.820 -0.030 0.000 2.067 77 A HA -0.043 4.277 4.320 0.000 0.000 0.219 77 A C 1.866 179.376 177.584 -0.123 0.000 1.158 77 A CA 1.476 53.476 52.037 -0.063 0.000 0.661 77 A CB -0.095 18.872 19.000 -0.054 0.000 0.801 77 A HN 0.268 nan 8.150 nan 0.000 0.452 78 K N -0.839 119.469 120.400 -0.154 0.000 2.374 78 K HA 0.142 4.462 4.320 0.000 0.000 0.202 78 K C -0.159 176.370 176.600 -0.119 0.000 1.040 78 K CA 0.355 56.508 56.287 -0.222 0.000 1.085 78 K CB 0.543 32.804 32.500 -0.397 0.000 0.873 78 K HN 0.350 nan 8.250 nan 0.000 0.539 79 T N -0.267 114.250 114.554 -0.062 0.000 2.916 79 T HA 0.155 4.505 4.350 0.000 0.000 0.305 79 T C 0.547 175.237 174.700 -0.018 0.000 1.119 79 T CA -0.403 61.678 62.100 -0.032 0.000 1.008 79 T CB 1.573 70.439 68.868 -0.005 0.000 1.129 79 T HN 0.144 nan 8.240 nan 0.000 0.480 80 T N 2.353 116.899 114.554 -0.014 0.000 3.107 80 T HA 0.344 4.694 4.350 0.000 0.000 0.249 80 T C 0.972 175.679 174.700 0.010 0.000 1.096 80 T CA -0.211 61.887 62.100 -0.003 0.000 1.012 80 T CB -0.502 68.362 68.868 -0.007 0.000 0.977 80 T HN 0.486 nan 8.240 nan 0.000 0.527 81 L N 2.501 123.733 121.223 0.016 0.000 2.483 81 L HA 0.263 4.603 4.340 0.000 0.000 0.276 81 L C -1.826 175.074 176.870 0.049 0.000 1.213 81 L CA -1.897 52.962 54.840 0.032 0.000 0.843 81 L CB -0.083 41.998 42.059 0.036 0.000 1.107 81 L HN 0.082 nan 8.230 nan 0.000 0.487 82 P HA 0.072 nan 4.420 nan 0.000 0.268 82 P C -0.870 176.493 177.300 0.105 0.000 1.204 82 P CA -0.017 63.140 63.100 0.095 0.000 0.768 82 P CB 0.812 32.593 31.700 0.135 0.000 0.842 83 V N 4.785 124.758 119.914 0.098 0.000 2.487 83 V HA 0.350 4.470 4.120 0.000 0.000 0.298 83 V C 0.252 176.413 176.094 0.112 0.000 1.028 83 V CA -0.658 61.702 62.300 0.099 0.000 0.860 83 V CB 1.691 33.559 31.823 0.075 0.000 0.991 83 V HN 0.343 nan 8.190 nan 0.000 0.427 84 L N 4.119 125.428 121.223 0.143 0.000 2.307 84 L HA 0.788 5.128 4.340 0.000 0.000 0.284 84 L C 0.620 177.588 176.870 0.163 0.000 1.023 84 L CA -0.425 54.542 54.840 0.211 0.000 0.810 84 L CB 1.731 43.932 42.059 0.238 0.000 1.231 84 L HN 0.754 nan 8.230 nan 0.000 0.423 85 G N 2.333 111.236 108.800 0.171 0.000 2.417 85 G HA2 0.546 4.506 3.960 0.000 0.000 0.320 85 G HA3 0.546 4.506 3.960 0.000 0.000 0.320 85 G C -0.812 174.182 174.900 0.158 0.000 1.204 85 G CA -0.316 44.853 45.100 0.116 0.000 0.923 85 G HN 0.299 nan 8.290 nan 0.000 0.466 86 V N 4.642 124.619 119.914 0.105 0.000 2.311 86 V HA 0.281 4.401 4.120 0.000 0.000 0.275 86 V C -2.119 174.006 176.094 0.052 0.000 1.022 86 V CA -1.719 60.632 62.300 0.085 0.000 0.830 86 V CB 1.651 33.499 31.823 0.040 0.000 1.012 86 V HN 0.569 nan 8.190 nan 0.000 0.452 87 P HA 0.181 nan 4.420 nan 0.000 0.276 87 P C -0.300 177.015 177.300 0.024 0.000 1.264 87 P CA 0.027 63.146 63.100 0.032 0.000 0.769 87 P CB 0.769 32.485 31.700 0.026 0.000 0.840 88 V N 4.798 124.724 119.914 0.020 0.000 2.583 88 V HA 0.111 4.231 4.120 0.000 0.000 0.287 88 V C 1.028 177.129 176.094 0.012 0.000 1.051 88 V CA -0.471 61.838 62.300 0.014 0.000 1.010 88 V CB 0.741 32.573 31.823 0.015 0.000 0.988 88 V HN 0.471 nan 8.190 nan 0.000 0.478 89 K N 3.909 124.314 120.400 0.008 0.000 2.351 89 K HA 0.080 4.400 4.320 0.000 0.000 0.287 89 K C 0.512 177.116 176.600 0.007 0.000 1.068 89 K CA -0.130 56.161 56.287 0.007 0.000 0.998 89 K CB 0.119 32.620 32.500 0.003 0.000 0.968 89 K HN 0.898 nan 8.250 nan 0.000 0.464 90 S N 2.431 118.136 115.700 0.008 0.000 2.549 90 S HA -0.020 4.450 4.470 0.000 0.000 0.279 90 S C 1.330 175.933 174.600 0.005 0.000 1.321 90 S CA -0.188 58.016 58.200 0.007 0.000 1.054 90 S CB 1.577 64.781 63.200 0.007 0.000 0.899 90 S HN 0.681 nan 8.310 nan 0.000 0.497 91 S N 2.295 117.998 115.700 0.005 0.000 2.399 91 S HA -0.185 4.285 4.470 0.000 0.000 0.231 91 S C 1.782 176.384 174.600 0.003 0.000 1.022 91 S CA 1.335 59.538 58.200 0.004 0.000 0.983 91 S CB -1.487 61.716 63.200 0.005 0.000 0.803 91 S HN 0.986 nan 8.310 nan 0.000 0.480 92 T N 0.531 115.087 114.554 0.003 0.000 2.781 92 T HA 0.249 4.599 4.350 0.000 0.000 0.252 92 T C 1.493 176.194 174.700 0.003 0.000 1.039 92 T CA 0.505 62.606 62.100 0.002 0.000 1.147 92 T CB -0.608 68.261 68.868 0.001 0.000 0.865 92 T HN 0.367 nan 8.240 nan 0.000 0.423 93 L N 1.407 122.632 121.223 0.004 0.000 2.872 93 L HA 0.368 4.708 4.340 0.000 0.000 0.245 93 L C -0.021 176.852 176.870 0.005 0.000 1.211 93 L CA -0.277 54.565 54.840 0.004 0.000 1.013 93 L CB -0.443 41.619 42.059 0.005 0.000 1.326 93 L HN 0.250 nan 8.230 nan 0.000 0.525 94 N N 1.076 119.779 118.700 0.005 0.000 2.693 94 N HA -0.232 4.508 4.740 0.000 0.000 0.249 94 N C 1.126 176.640 175.510 0.006 0.000 1.119 94 N CA 1.176 54.229 53.050 0.005 0.000 0.717 94 N CB -1.376 37.113 38.487 0.004 0.000 1.071 94 N HN 0.649 nan 8.380 nan 0.000 0.555 95 G N -1.136 107.668 108.800 0.008 0.000 2.176 95 G HA2 -0.387 3.573 3.960 0.000 0.000 0.253 95 G HA3 -0.387 3.573 3.960 0.000 0.000 0.253 95 G C 0.823 175.729 174.900 0.010 0.000 0.979 95 G CA 0.717 45.823 45.100 0.010 0.000 0.641 95 G HN 0.528 nan 8.290 nan 0.000 0.530 96 Q N 0.165 119.971 119.800 0.009 0.000 2.124 96 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 96 Q C 2.323 178.330 176.000 0.012 0.000 0.977 96 Q CA 1.774 57.581 55.803 0.008 0.000 0.850 96 Q CB -0.165 28.576 28.738 0.006 0.000 0.901 96 Q HN 0.767 nan 8.270 nan 0.000 0.429 97 D N 0.048 120.457 120.400 0.014 0.000 2.103 97 D HA -0.110 4.530 4.640 0.000 0.000 0.199 97 D C 1.772 178.089 176.300 0.029 0.000 0.978 97 D CA 1.409 55.422 54.000 0.021 0.000 0.829 97 D CB -0.580 40.231 40.800 0.019 0.000 0.981 97 D HN -0.020 nan 8.370 nan 0.000 0.464 98 S N 0.529 116.244 115.700 0.024 0.000 2.370 98 S HA -0.141 4.329 4.470 0.000 0.000 0.226 98 S C 1.843 176.460 174.600 0.028 0.000 1.033 98 S CA 1.015 59.232 58.200 0.028 0.000 1.011 98 S CB -0.513 62.700 63.200 0.021 0.000 0.852 98 S HN 0.249 nan 8.310 nan 0.000 0.457 99 L N 1.912 123.146 121.223 0.018 0.000 1.994 99 L HA 0.024 4.364 4.340 0.000 0.000 0.208 99 L C 2.013 178.887 176.870 0.008 0.000 1.071 99 L CA 1.638 56.483 54.840 0.009 0.000 0.745 99 L CB -0.754 41.306 42.059 0.002 0.000 0.892 99 L HN 0.281 nan 8.230 nan 0.000 0.431 100 L N -1.183 120.048 121.223 0.013 0.000 2.093 100 L HA -0.159 4.181 4.340 0.000 0.000 0.208 100 L C 2.432 179.318 176.870 0.026 0.000 1.085 100 L CA 1.219 56.067 54.840 0.013 0.000 0.755 100 L CB -0.764 41.303 42.059 0.014 0.000 0.904 100 L HN 0.227 nan 8.230 nan 0.000 0.435 101 S N 0.019 115.749 115.700 0.049 0.000 2.419 101 S HA -0.105 4.365 4.470 0.000 0.000 0.235 101 S C 1.882 176.529 174.600 0.077 0.000 1.019 101 S CA 1.259 59.512 58.200 0.088 0.000 0.982 101 S CB -0.130 63.149 63.200 0.131 0.000 0.789 101 S HN 0.322 nan 8.310 nan 0.000 0.490 102 I N -0.521 120.077 120.570 0.047 0.000 2.729 102 I HA 0.038 4.208 4.170 0.000 0.000 0.256 102 I C 2.211 178.328 176.117 -0.001 0.000 1.115 102 I CA 0.428 61.746 61.300 0.031 0.000 1.446 102 I CB -0.192 37.824 38.000 0.026 0.000 1.176 102 I HN 0.128 nan 8.210 nan 0.000 0.446 103 V N 0.600 120.504 119.914 -0.017 0.000 2.591 103 V HA -0.075 4.045 4.120 0.000 0.000 0.249 103 V C 1.435 177.507 176.094 -0.036 0.000 1.053 103 V CA 1.165 63.438 62.300 -0.045 0.000 1.068 103 V CB -0.187 31.599 31.823 -0.061 0.000 0.689 103 V HN 0.296 nan 8.190 nan 0.000 0.462 107 A N -0.049 122.763 122.820 -0.014 0.000 2.540 107 A HA 0.486 4.806 4.320 0.000 0.000 0.239 107 A C 1.222 178.799 177.584 -0.011 0.000 1.061 107 A CA 1.687 53.717 52.037 -0.013 0.000 0.758 107 A CB -0.674 18.319 19.000 -0.011 0.000 0.991 107 A HN 1.514 nan 8.150 nan 0.000 0.502 108 G N 0.903 109.697 108.800 -0.011 0.000 3.288 108 G HA2 -0.038 3.922 3.960 0.000 0.000 0.195 108 G HA3 -0.038 3.922 3.960 0.000 0.000 0.195 108 G C -0.156 174.738 174.900 -0.010 0.000 1.093 108 G CA 0.076 45.170 45.100 -0.010 0.000 0.852 108 G HN 0.824 nan 8.290 nan 0.000 0.453 109 I N 3.095 123.659 120.570 -0.011 0.000 2.493 109 I HA 0.395 4.565 4.170 0.000 0.000 0.279 109 I C -2.532 173.579 176.117 -0.009 0.000 1.045 109 I CA -1.934 59.360 61.300 -0.010 0.000 1.106 109 I CB 0.931 38.924 38.000 -0.011 0.000 1.216 109 I HN -0.009 nan 8.210 nan 0.000 0.459 110 P HA 0.485 nan 4.420 nan 0.000 0.281 110 P C -0.660 176.634 177.300 -0.010 0.000 1.249 110 P CA -0.473 62.619 63.100 -0.013 0.000 0.810 110 P CB 1.668 33.363 31.700 -0.009 0.000 1.008 111 V N 1.382 121.281 119.914 -0.025 0.000 2.483 111 V HA 0.542 4.662 4.120 0.000 0.000 0.297 111 V C 0.040 176.085 176.094 -0.083 0.000 1.027 111 V CA -1.005 61.280 62.300 -0.025 0.000 0.855 111 V CB 1.508 33.326 31.823 -0.009 0.000 0.995 111 V HN 0.752 nan 8.190 nan 0.000 0.424 112 A N 3.821 126.583 122.820 -0.097 0.000 2.396 112 A HA 0.613 4.933 4.320 0.000 0.000 0.279 112 A C 0.445 177.805 177.584 -0.373 0.000 1.165 112 A CA 0.095 51.964 52.037 -0.280 0.000 0.824 112 A CB -0.086 18.738 19.000 -0.294 0.000 1.100 112 A HN 0.762 nan 8.150 nan 0.000 0.516 113 T N 2.964 117.192 114.554 -0.544 0.000 2.859 113 T HA 0.653 5.003 4.350 0.000 0.000 0.281 113 T C -0.497 173.740 174.700 -0.772 0.000 1.005 113 T CA 0.090 61.941 62.100 -0.414 0.000 1.025 113 T CB 0.567 69.307 68.868 -0.212 0.000 0.977 113 T HN 0.393 nan 8.240 nan 0.000 0.458 114 F N 0.591 120.480 119.950 -0.102 0.000 2.631 114 F HA 0.716 5.243 4.527 0.000 0.000 0.350 114 F C 0.893 176.662 175.800 -0.052 0.000 1.080 114 F CA -1.511 56.437 58.000 -0.086 0.000 1.026 114 F CB 0.580 39.526 39.000 -0.089 0.000 1.347 114 F HN 0.607 nan 8.300 nan 0.000 0.501 115 A N 0.692 123.604 122.820 0.154 0.000 2.547 115 A HA 0.254 4.574 4.320 0.000 0.000 0.233 115 A C -0.053 177.567 177.584 0.059 0.000 1.067 115 A CA -0.280 51.801 52.037 0.074 0.000 0.763 115 A CB -0.474 18.567 19.000 0.067 0.000 1.007 115 A HN 0.590 nan 8.150 nan 0.000 0.506 116 I N 1.858 122.448 120.570 0.033 0.000 2.752 116 I HA 0.328 4.498 4.170 0.000 0.000 0.289 116 I C 1.274 177.403 176.117 0.020 0.000 1.197 116 I CA 1.711 63.026 61.300 0.024 0.000 1.432 116 I CB -0.621 37.388 38.000 0.015 0.000 1.359 116 I HN 1.176 nan 8.210 nan 0.000 0.571 120 G N 0.451 109.269 108.800 0.029 0.000 2.422 120 G HA2 0.190 4.150 3.960 0.000 0.000 0.218 120 G HA3 0.190 4.150 3.960 0.000 0.000 0.218 120 G C 1.617 176.488 174.900 -0.048 0.000 1.140 120 G CA 1.721 46.857 45.100 0.061 0.000 0.775 120 G HN 1.233 nan 8.290 nan 0.000 0.545 121 A N 1.033 123.816 122.820 -0.062 0.000 1.877 121 A HA -0.004 4.316 4.320 0.000 0.000 0.216 121 A C 2.309 179.798 177.584 -0.158 0.000 1.186 121 A CA 1.925 53.896 52.037 -0.110 0.000 0.620 121 A CB -0.333 18.606 19.000 -0.102 0.000 0.822 121 A HN 0.369 nan 8.150 nan 0.000 0.443 122 K N -0.455 119.868 120.400 -0.129 0.000 2.026 122 K HA -0.118 4.202 4.320 0.000 0.000 0.208 122 K C 1.755 178.240 176.600 -0.191 0.000 1.048 122 K CA 1.419 57.623 56.287 -0.138 0.000 0.929 122 K CB -0.270 32.189 32.500 -0.068 0.000 0.713 122 K HN 0.341 nan 8.250 nan 0.000 0.439 123 N N 0.909 119.503 118.700 -0.176 0.000 2.223 123 N HA -0.105 4.635 4.740 0.000 0.000 0.185 123 N C 1.624 176.782 175.510 -0.585 0.000 1.016 123 N CA 1.169 54.075 53.050 -0.240 0.000 0.863 123 N CB -0.254 38.198 38.487 -0.058 0.000 0.983 123 N HN 0.202 nan 8.380 nan 0.000 0.429 124 A N 0.841 123.211 122.820 -0.750 0.000 1.902 124 A HA 0.014 4.334 4.320 0.000 0.000 0.217 124 A C 2.355 179.705 177.584 -0.390 0.000 1.181 124 A CA 1.838 53.360 52.037 -0.858 0.000 0.623 124 A CB -0.808 17.891 19.000 -0.502 0.000 0.818 124 A HN 0.299 nan 8.150 nan 0.000 0.443 125 A N -0.112 122.530 122.820 -0.296 0.000 1.877 125 A HA -0.080 4.240 4.320 0.000 0.000 0.216 125 A C 2.172 179.620 177.584 -0.225 0.000 1.186 125 A CA 1.565 53.462 52.037 -0.233 0.000 0.620 125 A CB -0.702 18.148 19.000 -0.249 0.000 0.822 125 A HN 0.472 nan 8.150 nan 0.000 0.443 126 L N -2.262 118.802 121.223 -0.264 0.000 2.079 126 L HA -0.177 4.163 4.340 0.000 0.000 0.210 126 L C 2.488 179.280 176.870 -0.129 0.000 1.081 126 L CA 1.658 56.348 54.840 -0.250 0.000 0.752 126 L CB -0.480 41.427 42.059 -0.254 0.000 0.896 126 L HN 0.517 nan 8.230 nan 0.000 0.433 127 F N 0.451 120.254 119.950 -0.246 0.000 2.206 127 F HA -0.130 4.397 4.527 0.000 0.000 0.298 127 F C 2.425 178.176 175.800 -0.082 0.000 1.090 127 F CA 1.024 58.951 58.000 -0.123 0.000 1.323 127 F CB -0.114 38.820 39.000 -0.111 0.000 1.028 127 F HN -0.016 nan 8.300 nan 0.000 0.492 128 A N 0.332 123.155 122.820 0.005 0.000 1.933 128 A HA -0.087 4.233 4.320 0.000 0.000 0.218 128 A C 2.376 179.898 177.584 -0.103 0.000 1.175 128 A CA 1.610 53.633 52.037 -0.024 0.000 0.628 128 A CB -1.460 17.537 19.000 -0.005 0.000 0.814 128 A HN 0.457 nan 8.150 nan 0.000 0.444 129 A N 0.365 123.108 122.820 -0.129 0.000 1.933 129 A HA -0.090 4.231 4.320 0.000 0.000 0.218 129 A C 2.466 179.965 177.584 -0.141 0.000 1.175 129 A CA 2.247 54.211 52.037 -0.122 0.000 0.628 129 A CB -0.883 18.034 19.000 -0.139 0.000 0.814 129 A HN 0.990 nan 8.150 nan 0.000 0.444 130 S N -0.327 115.241 115.700 -0.221 0.000 2.453 130 S HA 0.002 4.472 4.470 0.000 0.000 0.231 130 S C 1.754 176.197 174.600 -0.260 0.000 1.005 130 S CA 1.093 59.148 58.200 -0.243 0.000 0.949 130 S CB -0.615 62.394 63.200 -0.319 0.000 0.774 130 S HN 0.478 nan 8.310 nan 0.000 0.510 131 I N 1.156 121.544 120.570 -0.303 0.000 2.286 131 I HA -0.052 4.119 4.170 0.000 0.000 0.245 131 I C 2.242 178.318 176.117 -0.067 0.000 1.104 131 I CA 1.046 62.237 61.300 -0.182 0.000 1.397 131 I CB -0.272 37.652 38.000 -0.126 0.000 1.072 131 I HN 0.260 nan 8.210 nan 0.000 0.417 132 L N 0.525 121.714 121.223 -0.057 0.000 2.240 132 L HA -0.151 4.190 4.340 0.000 0.000 0.211 132 L C 2.722 179.593 176.870 0.001 0.000 1.106 132 L CA 0.743 55.575 54.840 -0.013 0.000 0.793 132 L CB -0.637 41.413 42.059 -0.015 0.000 0.927 132 L HN 0.387 nan 8.230 nan 0.000 0.446 133 Q N -0.197 119.594 119.800 -0.015 0.000 2.197 133 Q HA -0.327 4.013 4.340 0.000 0.000 0.207 133 Q C 2.054 178.070 176.000 0.025 0.000 0.984 133 Q CA 1.964 57.764 55.803 -0.004 0.000 0.869 133 Q CB -0.740 27.988 28.738 -0.017 0.000 0.906 133 Q HN 0.577 nan 8.270 nan 0.000 0.426 134 H N -0.189 118.855 119.070 -0.042 0.000 2.456 134 H HA -0.058 4.498 4.556 0.000 0.000 0.296 134 H C 0.829 176.144 175.328 -0.022 0.000 1.079 134 H CA 1.636 57.666 56.048 -0.030 0.000 1.322 134 H CB 0.461 30.204 29.762 -0.032 0.000 1.388 134 H HN 0.339 nan 8.280 nan 0.000 0.538 135 T N -0.234 114.314 114.554 -0.010 0.000 3.069 135 T HA 0.044 4.394 4.350 0.000 0.000 0.252 135 T C -0.643 174.030 174.700 -0.044 0.000 1.053 135 T CA -0.040 62.042 62.100 -0.031 0.000 0.964 135 T CB 0.169 69.056 68.868 0.031 0.000 1.005 135 T HN 0.318 nan 8.240 nan 0.000 0.532 136 D N 0.457 120.830 120.400 -0.045 0.000 2.484 136 D HA 0.118 4.758 4.640 0.000 0.000 0.206 136 D C 0.732 177.014 176.300 -0.031 0.000 1.322 136 D CA -0.416 53.564 54.000 -0.032 0.000 0.913 136 D CB 0.748 41.539 40.800 -0.015 0.000 1.559 136 D HN -0.093 nan 8.370 nan 0.000 0.565 137 I N 2.715 123.265 120.570 -0.033 0.000 2.493 137 I HA -0.176 3.994 4.170 0.000 0.000 0.254 137 I C 1.623 177.732 176.117 -0.013 0.000 1.160 137 I CA 0.717 62.002 61.300 -0.026 0.000 1.445 137 I CB -0.565 37.420 38.000 -0.026 0.000 1.086 137 I HN 0.342 nan 8.210 nan 0.000 0.433 138 N N 1.038 119.733 118.700 -0.009 0.000 2.171 138 N HA -0.026 4.714 4.740 0.000 0.000 0.184 138 N C 1.931 177.442 175.510 0.000 0.000 1.021 138 N CA 0.960 54.009 53.050 -0.002 0.000 0.854 138 N CB -0.177 38.311 38.487 0.001 0.000 0.994 138 N HN 0.295 nan 8.380 nan 0.000 0.426 139 I N 0.676 121.244 120.570 -0.005 0.000 2.226 139 I HA -0.225 3.945 4.170 0.000 0.000 0.245 139 I C 2.194 178.305 176.117 -0.010 0.000 1.100 139 I CA 0.974 62.269 61.300 -0.009 0.000 1.374 139 I CB -0.283 37.709 38.000 -0.014 0.000 1.057 139 I HN 0.071 nan 8.210 nan 0.000 0.413 140 A N 0.584 123.398 122.820 -0.010 0.000 1.902 140 A HA -0.265 4.055 4.320 0.000 0.000 0.217 140 A C 2.405 179.992 177.584 0.005 0.000 1.181 140 A CA 1.871 53.904 52.037 -0.006 0.000 0.623 140 A CB -0.521 18.474 19.000 -0.009 0.000 0.818 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 K N -0.509 119.895 120.400 0.007 0.000 2.097 141 K HA -0.041 4.279 4.320 0.000 0.000 0.205 141 K C 2.149 178.766 176.600 0.029 0.000 1.050 141 K CA 1.059 57.355 56.287 0.016 0.000 0.938 141 K CB -0.267 32.240 32.500 0.012 0.000 0.718 141 K HN 0.389 nan 8.250 nan 0.000 0.442 142 A N 1.150 123.985 122.820 0.026 0.000 1.898 142 A HA -0.127 4.193 4.320 0.000 0.000 0.216 142 A C 1.983 179.607 177.584 0.067 0.000 1.181 142 A CA 0.993 53.055 52.037 0.043 0.000 0.620 142 A CB -0.490 18.527 19.000 0.029 0.000 0.819 142 A HN 0.341 nan 8.150 nan 0.000 0.442 143 L N -0.066 121.176 121.223 0.032 0.000 2.017 143 L HA -0.060 4.280 4.340 0.000 0.000 0.208 143 L C 2.705 179.634 176.870 0.100 0.000 1.073 143 L CA 2.182 57.043 54.840 0.036 0.000 0.745 143 L CB -0.929 41.116 42.059 -0.022 0.000 0.894 143 L HN 0.350 nan 8.230 nan 0.000 0.432 144 A N -0.721 122.137 122.820 0.065 0.000 1.892 144 A HA -0.302 4.018 4.320 0.000 0.000 0.218 144 A C 2.279 179.911 177.584 0.081 0.000 1.188 144 A CA 2.030 54.106 52.037 0.064 0.000 0.631 144 A CB -0.809 18.214 19.000 0.039 0.000 0.822 144 A HN 0.565 nan 8.150 nan 0.000 0.447 145 E N -0.924 119.324 120.200 0.081 0.000 2.072 145 E HA -0.158 4.192 4.350 0.000 0.000 0.191 145 E C 1.652 178.307 176.600 0.091 0.000 0.985 145 E CA 1.350 57.792 56.400 0.070 0.000 0.801 145 E CB -0.506 29.228 29.700 0.056 0.000 0.750 145 E HN 0.553 nan 8.360 nan 0.000 0.452 146 F N 1.093 121.038 119.950 -0.008 0.000 2.091 146 F HA -0.209 4.318 4.527 0.000 0.000 0.299 146 F C 2.170 177.968 175.800 -0.003 0.000 1.103 146 F CA 1.982 59.974 58.000 -0.013 0.000 1.228 146 F CB -0.080 38.909 39.000 -0.019 0.000 0.984 146 F HN -0.053 nan 8.300 nan 0.000 0.477 147 R N 0.018 120.664 120.500 0.245 0.000 2.066 147 R HA -0.086 4.254 4.340 0.000 0.000 0.232 147 R C 2.524 178.840 176.300 0.026 0.000 1.131 147 R CA 1.179 57.366 56.100 0.144 0.000 0.955 147 R CB -0.905 29.492 30.300 0.161 0.000 0.851 147 R HN 0.393 nan 8.270 nan 0.000 0.432 148 A N 1.377 124.213 122.820 0.027 0.000 1.908 148 A HA -0.239 4.081 4.320 0.000 0.000 0.218 148 A C 1.921 179.493 177.584 -0.021 0.000 1.181 148 A CA 1.645 53.687 52.037 0.009 0.000 0.627 148 A CB -0.402 18.607 19.000 0.016 0.000 0.818 148 A HN 0.343 nan 8.150 nan 0.000 0.445 149 E N -0.398 119.759 120.200 -0.071 0.000 2.051 149 E HA -0.267 4.083 4.350 0.000 0.000 0.192 149 E C 2.398 178.939 176.600 -0.098 0.000 0.991 149 E CA 1.525 57.861 56.400 -0.107 0.000 0.799 149 E CB -0.249 29.326 29.700 -0.208 0.000 0.748 149 E HN 0.935 nan 8.360 nan 0.000 0.449 150 Q N 0.405 120.093 119.800 -0.186 0.000 2.079 150 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 150 Q C 1.924 177.947 176.000 0.039 0.000 0.974 150 Q CA 1.791 57.528 55.803 -0.110 0.000 0.840 150 Q CB -0.388 28.224 28.738 -0.210 0.000 0.898 150 Q HN 0.047 nan 8.270 nan 0.000 0.430 151 T N 1.075 115.639 114.554 0.016 0.000 2.622 151 T HA -0.190 4.160 4.350 0.000 0.000 0.266 151 T C 1.784 176.506 174.700 0.037 0.000 1.047 151 T CA 1.686 63.804 62.100 0.030 0.000 1.159 151 T CB -0.292 68.590 68.868 0.023 0.000 0.863 151 T HN 0.351 nan 8.240 nan 0.000 0.422 152 R N -0.243 120.279 120.500 0.038 0.000 2.113 152 R HA -0.144 4.196 4.340 0.000 0.000 0.244 152 R C 2.185 178.534 176.300 0.081 0.000 1.142 152 R CA 1.672 57.799 56.100 0.045 0.000 0.953 152 R CB -0.556 29.767 30.300 0.038 0.000 0.860 152 R HN 0.342 nan 8.270 nan 0.000 0.438 153 F N 0.323 120.238 119.950 -0.059 0.000 2.126 153 F HA -0.211 4.317 4.527 0.000 0.000 0.299 153 F C 1.875 177.650 175.800 -0.041 0.000 1.096 153 F CA 1.488 59.455 58.000 -0.056 0.000 1.255 153 F CB -0.355 38.598 39.000 -0.078 0.000 0.997 153 F HN -0.168 nan 8.300 nan 0.000 0.479 154 V N 0.297 120.157 119.914 -0.090 0.000 2.379 154 V HA -0.258 3.862 4.120 0.000 0.000 0.245 154 V C 2.484 178.497 176.094 -0.134 0.000 1.044 154 V CA 1.637 63.833 62.300 -0.173 0.000 1.036 154 V CB -0.720 31.064 31.823 -0.065 0.000 0.664 154 V HN 0.323 nan 8.190 nan 0.000 0.453 155 L N -0.212 120.970 121.223 -0.068 0.000 2.083 155 L HA -0.175 4.165 4.340 0.000 0.000 0.209 155 L C 2.426 179.256 176.870 -0.066 0.000 1.083 155 L CA 1.630 56.438 54.840 -0.052 0.000 0.752 155 L CB -0.535 41.510 42.059 -0.023 0.000 0.899 155 L HN 0.365 nan 8.230 nan 0.000 0.433 156 E N -0.267 119.887 120.200 -0.076 0.000 2.358 156 E HA -0.020 4.330 4.350 0.000 0.000 0.195 156 E C 0.230 176.760 176.600 -0.118 0.000 1.010 156 E CA 0.252 56.609 56.400 -0.071 0.000 0.856 156 E CB 0.237 29.919 29.700 -0.031 0.000 0.795 156 E HN 0.420 nan 8.360 nan 0.000 0.504 157 N N 0.966 119.547 118.700 -0.197 0.000 2.757 157 N HA 0.091 4.831 4.740 0.000 0.000 0.296 157 N C -2.069 173.330 175.510 -0.184 0.000 1.874 157 N CA -0.593 52.319 53.050 -0.231 0.000 0.885 157 N CB 1.217 39.443 38.487 -0.435 0.000 1.242 157 N HN 0.130 nan 8.380 nan 0.000 0.488 158 P HA -0.047 nan 4.420 nan 0.000 0.220 158 P C 0.244 177.499 177.300 -0.075 0.000 1.152 158 P CA 0.830 63.877 63.100 -0.089 0.000 0.812 158 P CB 0.360 32.023 31.700 -0.062 0.000 0.792 159 D N 1.342 121.700 120.400 -0.070 0.000 2.343 159 D HA 0.070 4.710 4.640 0.000 0.000 0.255 159 D C -1.197 175.066 176.300 -0.060 0.000 1.187 159 D CA -1.754 52.214 54.000 -0.054 0.000 0.875 159 D CB 0.898 41.671 40.800 -0.045 0.000 1.136 159 D HN 0.088 nan 8.370 nan 0.000 0.469 160 P HA 0.059 nan 4.420 nan 0.000 0.245 160 P C 0.278 177.559 177.300 -0.033 0.000 1.203 160 P CA 0.141 63.214 63.100 -0.046 0.000 0.792 160 P CB 0.358 32.036 31.700 -0.036 0.000 0.997 161 R N 0.000 120.483 120.500 -0.028 0.000 2.786 161 R HA 0.000 4.340 4.340 0.000 0.000 0.208 161 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 161 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535