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 1duk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.344 62.300 0.074 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 L N 3.478 124.696 121.223 -0.008 0.000 2.436 2 L HA 0.724 5.062 4.340 -0.003 0.000 0.265 2 L C 1.108 177.951 176.870 -0.045 0.000 1.168 2 L CA 1.217 55.918 54.840 -0.231 0.000 0.815 2 L CB 1.463 42.963 42.059 -0.931 0.000 1.109 2 L HN 0.595 nan 8.230 nan 0.000 0.462 3 S N 0.115 115.765 115.700 -0.084 0.000 2.632 3 S HA 0.172 4.641 4.470 -0.003 0.000 0.267 3 S C 0.904 175.589 174.600 0.143 0.000 1.276 3 S CA -0.498 57.728 58.200 0.044 0.000 0.998 3 S CB 1.133 64.344 63.200 0.017 0.000 0.953 3 S HN 0.626 nan 8.310 nan 0.000 0.547 4 E N 1.931 122.254 120.200 0.206 0.000 2.070 4 E HA -0.105 4.243 4.350 -0.003 0.000 0.197 4 E C 2.048 178.763 176.600 0.192 0.000 1.004 4 E CA 2.064 58.614 56.400 0.251 0.000 0.805 4 E CB -1.156 28.631 29.700 0.146 0.000 0.744 4 E HN 0.871 nan 8.360 nan 0.000 0.451 5 G N 0.020 108.880 108.800 0.101 0.000 2.432 5 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 5 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 5 G C 1.285 176.213 174.900 0.047 0.000 1.135 5 G CA 0.872 46.013 45.100 0.067 0.000 0.767 5 G HN 0.399 nan 8.290 nan 0.000 0.550 6 E N -0.417 119.768 120.200 -0.025 0.000 2.150 6 E HA -0.119 4.230 4.350 -0.003 0.000 0.193 6 E C 2.145 178.696 176.600 -0.082 0.000 0.985 6 E CA 0.519 56.849 56.400 -0.117 0.000 0.814 6 E CB -0.187 29.343 29.700 -0.283 0.000 0.752 6 E HN 0.720 nan 8.360 nan 0.000 0.466 7 W N 1.928 123.261 121.300 0.055 0.000 2.355 7 W HA -0.172 4.491 4.660 0.004 0.000 0.309 7 W C 2.541 179.105 176.519 0.075 0.000 1.206 7 W CA 0.803 58.184 57.345 0.059 0.000 1.284 7 W CB -0.112 29.376 29.460 0.046 0.000 1.145 7 W HN 0.069 nan 8.180 nan 0.000 0.502 8 Q N 0.162 120.143 119.800 0.300 0.000 2.096 8 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 8 Q C 2.185 178.315 176.000 0.217 0.000 0.982 8 Q CA 1.664 57.598 55.803 0.218 0.000 0.850 8 Q CB -0.729 28.098 28.738 0.147 0.000 0.901 8 Q HN 0.420 nan 8.270 nan 0.000 0.422 9 L N -0.131 121.189 121.223 0.162 0.000 2.131 9 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 9 L C 2.350 179.371 176.870 0.253 0.000 1.092 9 L CA 0.637 55.581 54.840 0.173 0.000 0.759 9 L CB -0.386 41.733 42.059 0.099 0.000 0.903 9 L HN 0.080 nan 8.230 nan 0.000 0.435 10 V N -0.113 119.941 119.914 0.233 0.000 2.358 10 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 10 V C 2.234 178.511 176.094 0.306 0.000 1.047 10 V CA 1.503 63.963 62.300 0.267 0.000 1.035 10 V CB -0.173 31.806 31.823 0.259 0.000 0.658 10 V HN 0.351 nan 8.190 nan 0.000 0.452 11 L N -0.723 120.679 121.223 0.298 0.000 2.313 11 L HA -0.086 4.253 4.340 -0.003 0.000 0.214 11 L C 2.425 179.422 176.870 0.211 0.000 1.119 11 L CA 1.122 56.121 54.840 0.265 0.000 0.809 11 L CB -0.551 41.639 42.059 0.218 0.000 0.933 11 L HN 0.493 nan 8.230 nan 0.000 0.449 12 H N -0.120 119.032 119.070 0.136 0.000 2.428 12 H HA -0.108 4.446 4.556 -0.003 0.000 0.296 12 H C 1.900 177.252 175.328 0.039 0.000 1.062 12 H CA 1.736 57.833 56.048 0.081 0.000 1.350 12 H CB 0.214 30.023 29.762 0.079 0.000 1.403 12 H HN 0.129 nan 8.280 nan 0.000 0.533 13 V N -1.404 118.544 119.914 0.057 0.000 2.407 13 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 13 V C 2.468 178.402 176.094 -0.266 0.000 1.041 13 V CA 1.294 63.517 62.300 -0.128 0.000 1.040 13 V CB -1.174 30.595 31.823 -0.091 0.000 0.671 13 V HN 0.532 nan 8.190 nan 0.000 0.455 14 W N 1.744 122.940 121.300 -0.174 0.000 2.305 14 W HA -0.337 4.320 4.660 -0.005 0.000 0.308 14 W C 2.608 178.985 176.519 -0.236 0.000 1.226 14 W CA 3.151 60.387 57.345 -0.182 0.000 1.253 14 W CB -0.409 28.999 29.460 -0.086 0.000 1.146 14 W HN 0.380 nan 8.180 nan 0.000 0.507 15 A N 0.753 123.468 122.820 -0.177 0.000 1.958 15 A HA -0.277 4.042 4.320 -0.003 0.000 0.221 15 A C 2.028 179.389 177.584 -0.372 0.000 1.178 15 A CA 2.307 54.210 52.037 -0.223 0.000 0.642 15 A CB -0.733 18.155 19.000 -0.186 0.000 0.816 15 A HN 0.254 nan 8.150 nan 0.000 0.453 16 K N -0.450 119.638 120.400 -0.520 0.000 2.031 16 K HA -0.032 4.286 4.320 -0.003 0.000 0.205 16 K C 2.008 178.197 176.600 -0.684 0.000 1.049 16 K CA 1.284 57.218 56.287 -0.588 0.000 0.939 16 K CB -0.990 30.926 32.500 -0.975 0.000 0.717 16 K HN 0.377 nan 8.250 nan 0.000 0.438 17 V N 2.126 121.448 119.914 -0.987 0.000 2.282 17 V HA -0.250 3.868 4.120 -0.003 0.000 0.249 17 V C 2.233 177.723 176.094 -1.006 0.000 1.057 17 V CA 1.877 63.340 62.300 -1.396 0.000 1.032 17 V CB -0.553 30.272 31.823 -1.663 0.000 0.645 17 V HN 0.387 nan 8.190 nan 0.000 0.447 18 E N -0.255 119.518 120.200 -0.713 0.000 2.333 18 E HA -0.140 4.208 4.350 -0.003 0.000 0.198 18 E C 2.161 178.620 176.600 -0.237 0.000 1.007 18 E CA 0.915 57.094 56.400 -0.368 0.000 0.845 18 E CB -0.190 29.371 29.700 -0.231 0.000 0.766 18 E HN 0.639 nan 8.360 nan 0.000 0.507 19 A N 0.753 123.421 122.820 -0.254 0.000 2.168 19 A HA -0.096 4.223 4.320 -0.003 0.000 0.215 19 A C 0.731 178.265 177.584 -0.083 0.000 1.152 19 A CA 0.914 52.871 52.037 -0.135 0.000 0.716 19 A CB 0.348 19.290 19.000 -0.097 0.000 0.794 19 A HN 0.124 nan 8.150 nan 0.000 0.465 20 D N -1.658 118.676 120.400 -0.109 0.000 3.250 20 D HA 0.233 4.872 4.640 -0.003 0.000 0.252 20 D C 0.656 176.997 176.300 0.068 0.000 1.342 20 D CA -0.191 53.833 54.000 0.040 0.000 0.807 20 D CB 0.049 40.938 40.800 0.148 0.000 1.449 20 D HN -0.140 nan 8.370 nan 0.000 0.610 21 V N 1.213 121.085 119.914 -0.071 0.000 2.332 21 V HA -0.213 3.906 4.120 -0.003 0.000 0.248 21 V C 2.581 178.673 176.094 -0.003 0.000 1.055 21 V CA 2.360 64.609 62.300 -0.086 0.000 1.038 21 V CB -0.697 31.087 31.823 -0.065 0.000 0.651 21 V HN 0.556 nan 8.190 nan 0.000 0.450 22 A N 0.416 123.241 122.820 0.008 0.000 1.898 22 A HA -0.049 4.269 4.320 -0.003 0.000 0.216 22 A C 2.420 180.006 177.584 0.003 0.000 1.181 22 A CA 1.890 53.928 52.037 0.002 0.000 0.620 22 A CB -1.187 17.811 19.000 -0.003 0.000 0.819 22 A HN 0.526 nan 8.150 nan 0.000 0.442 23 G N -1.306 107.511 108.800 0.029 0.000 2.402 23 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.216 23 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.216 23 G C 1.387 176.246 174.900 -0.068 0.000 1.162 23 G CA 1.246 46.328 45.100 -0.029 0.000 0.777 23 G HN 0.664 nan 8.290 nan 0.000 0.539 24 H N 0.316 119.324 119.070 -0.104 0.000 2.353 24 H HA 0.035 4.589 4.556 -0.004 0.000 0.300 24 H C 2.830 178.095 175.328 -0.104 0.000 1.090 24 H CA 1.314 57.291 56.048 -0.117 0.000 1.327 24 H CB -0.482 29.179 29.762 -0.169 0.000 1.383 24 H HN 0.339 nan 8.280 nan 0.000 0.508 25 G N 0.323 109.146 108.800 0.038 0.000 2.491 25 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.218 25 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.218 25 G C 1.482 176.339 174.900 -0.071 0.000 1.180 25 G CA 1.088 46.171 45.100 -0.028 0.000 0.774 25 G HN 0.426 nan 8.290 nan 0.000 0.562 26 Q N 0.022 119.778 119.800 -0.073 0.000 2.084 26 Q HA -0.095 4.244 4.340 -0.003 0.000 0.202 26 Q C 2.336 178.279 176.000 -0.095 0.000 0.978 26 Q CA 1.425 57.172 55.803 -0.094 0.000 0.844 26 Q CB -0.137 28.552 28.738 -0.080 0.000 0.898 26 Q HN 0.373 nan 8.270 nan 0.000 0.426 27 D N 0.661 121.007 120.400 -0.090 0.000 2.144 27 D HA -0.135 4.503 4.640 -0.003 0.000 0.199 27 D C 1.764 178.027 176.300 -0.061 0.000 0.984 27 D CA 0.962 54.914 54.000 -0.080 0.000 0.834 27 D CB -0.169 40.566 40.800 -0.108 0.000 0.955 27 D HN 0.237 nan 8.370 nan 0.000 0.465 28 I N 0.187 120.721 120.570 -0.060 0.000 2.179 28 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 28 I C 2.311 178.349 176.117 -0.133 0.000 1.088 28 I CA 0.848 62.117 61.300 -0.052 0.000 1.357 28 I CB -0.144 37.844 38.000 -0.019 0.000 1.051 28 I HN -0.008 nan 8.210 nan 0.000 0.409 29 L N 0.133 121.234 121.223 -0.204 0.000 2.109 29 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 29 L C 2.458 179.050 176.870 -0.464 0.000 1.086 29 L CA 1.198 55.782 54.840 -0.428 0.000 0.760 29 L CB -0.292 41.510 42.059 -0.429 0.000 0.910 29 L HN 0.217 nan 8.230 nan 0.000 0.437 30 I N -0.336 120.111 120.570 -0.204 0.000 2.394 30 I HA -0.268 3.901 4.170 -0.003 0.000 0.251 30 I C 2.742 178.825 176.117 -0.057 0.000 1.136 30 I CA 0.878 62.134 61.300 -0.073 0.000 1.425 30 I CB -0.212 37.767 38.000 -0.036 0.000 1.079 30 I HN 0.268 nan 8.210 nan 0.000 0.425 31 R N 1.548 121.999 120.500 -0.083 0.000 2.075 31 R HA -0.178 4.161 4.340 -0.003 0.000 0.232 31 R C 2.243 178.503 176.300 -0.066 0.000 1.126 31 R CA 1.349 57.413 56.100 -0.060 0.000 0.963 31 R CB -0.625 29.662 30.300 -0.021 0.000 0.858 31 R HN 0.204 nan 8.270 nan 0.000 0.435 32 L N -0.062 121.098 121.223 -0.105 0.000 1.971 32 L HA -0.135 4.204 4.340 -0.003 0.000 0.215 32 L C 1.842 178.734 176.870 0.038 0.000 1.072 32 L CA 1.880 56.681 54.840 -0.065 0.000 0.758 32 L CB -0.692 41.237 42.059 -0.217 0.000 0.889 32 L HN 0.182 nan 8.230 nan 0.000 0.433 33 F N 0.145 120.106 119.950 0.019 0.000 2.250 33 F HA -0.175 4.351 4.527 -0.002 0.000 0.301 33 F C 2.494 178.281 175.800 -0.022 0.000 1.077 33 F CA 1.107 59.114 58.000 0.011 0.000 1.348 33 F CB -0.895 38.097 39.000 -0.014 0.000 1.040 33 F HN 0.180 nan 8.300 nan 0.000 0.509 34 K N -0.182 120.294 120.400 0.126 0.000 2.098 34 K HA -0.024 4.294 4.320 -0.003 0.000 0.203 34 K C 2.077 178.613 176.600 -0.107 0.000 1.051 34 K CA 1.297 57.586 56.287 0.004 0.000 0.957 34 K CB -0.104 32.379 32.500 -0.029 0.000 0.738 34 K HN 0.269 nan 8.250 nan 0.000 0.447 35 S N -0.148 115.438 115.700 -0.191 0.000 2.527 35 S HA -0.003 4.465 4.470 -0.003 0.000 0.222 35 S C 0.475 174.544 174.600 -0.884 0.000 0.985 35 S CA 0.213 58.126 58.200 -0.479 0.000 0.921 35 S CB -0.075 62.823 63.200 -0.503 0.000 0.772 35 S HN 0.236 nan 8.310 nan 0.000 0.529 36 H N 0.380 119.339 119.070 -0.186 0.000 2.803 36 H HA 0.224 4.777 4.556 -0.005 0.000 0.219 36 H C -2.592 172.714 175.328 -0.036 0.000 1.379 36 H CA -1.253 54.659 56.048 -0.228 0.000 1.415 36 H CB 0.648 30.072 29.762 -0.563 0.000 1.943 36 H HN 0.158 nan 8.280 nan 0.000 0.569 37 P HA -0.271 nan 4.420 nan 0.000 0.218 37 P C 1.663 179.043 177.300 0.132 0.000 1.150 37 P CA 1.493 64.658 63.100 0.107 0.000 0.841 37 P CB 0.374 32.105 31.700 0.052 0.000 0.784 38 E N 0.250 120.540 120.200 0.149 0.000 2.160 38 E HA -0.197 4.151 4.350 -0.003 0.000 0.195 38 E C 1.599 178.322 176.600 0.205 0.000 0.991 38 E CA 2.231 58.743 56.400 0.187 0.000 0.810 38 E CB -1.915 27.940 29.700 0.258 0.000 0.742 38 E HN 0.368 nan 8.360 nan 0.000 0.466 39 T N -0.295 114.343 114.554 0.140 0.000 2.929 39 T HA -0.117 4.231 4.350 -0.003 0.000 0.271 39 T C 1.977 176.931 174.700 0.424 0.000 1.085 39 T CA 1.019 63.196 62.100 0.129 0.000 1.125 39 T CB -0.386 68.492 68.868 0.017 0.000 0.874 39 T HN 0.111 nan 8.240 nan 0.000 0.494 40 L N 1.528 122.921 121.223 0.284 0.000 2.083 40 L HA -0.031 4.307 4.340 -0.003 0.000 0.209 40 L C 2.369 179.321 176.870 0.138 0.000 1.083 40 L CA 1.762 56.612 54.840 0.017 0.000 0.752 40 L CB -0.728 41.135 42.059 -0.326 0.000 0.899 40 L HN 0.097 nan 8.230 nan 0.000 0.433 41 E N 0.124 120.407 120.200 0.139 0.000 2.273 41 E HA -0.211 4.138 4.350 -0.003 0.000 0.198 41 E C 1.902 178.551 176.600 0.081 0.000 1.002 41 E CA 0.862 57.326 56.400 0.106 0.000 0.828 41 E CB -0.376 29.398 29.700 0.123 0.000 0.747 41 E HN 0.535 nan 8.360 nan 0.000 0.491 42 K N -0.126 120.327 120.400 0.089 0.000 2.504 42 K HA -0.003 4.316 4.320 -0.003 0.000 0.195 42 K C -0.002 176.361 176.600 -0.394 0.000 1.036 42 K CA 0.218 56.425 56.287 -0.132 0.000 0.984 42 K CB -0.003 32.396 32.500 -0.169 0.000 0.788 42 K HN 0.105 nan 8.250 nan 0.000 0.488 43 F N 1.074 120.995 119.950 -0.049 0.000 2.363 43 F HA 0.148 4.673 4.527 -0.004 0.000 0.366 43 F C 0.858 176.520 175.800 -0.229 0.000 1.083 43 F CA -0.859 57.027 58.000 -0.191 0.000 1.176 43 F CB 1.093 40.014 39.000 -0.133 0.000 1.432 43 F HN -0.176 nan 8.300 nan 0.000 0.482 44 D N 1.079 121.424 120.400 -0.092 0.000 2.158 44 D HA -0.224 4.415 4.640 -0.003 0.000 0.197 44 D C 2.314 178.530 176.300 -0.140 0.000 0.995 44 D CA 1.500 55.441 54.000 -0.098 0.000 0.846 44 D CB 0.121 40.853 40.800 -0.113 0.000 0.941 44 D HN 0.494 nan 8.370 nan 0.000 0.456 45 R N -0.691 119.657 120.500 -0.254 0.000 2.200 45 R HA 0.036 4.375 4.340 -0.003 0.000 0.208 45 R C 1.188 177.317 176.300 -0.286 0.000 1.033 45 R CA 1.032 56.914 56.100 -0.364 0.000 1.000 45 R CB -0.383 29.690 30.300 -0.379 0.000 0.906 45 R HN 0.102 nan 8.270 nan 0.000 0.462 46 F N 1.638 121.579 119.950 -0.015 0.000 2.717 46 F HA 0.308 4.833 4.527 -0.003 0.000 0.297 46 F C 1.630 177.411 175.800 -0.032 0.000 1.113 46 F CA -0.455 57.520 58.000 -0.041 0.000 1.319 46 F CB -0.139 38.755 39.000 -0.177 0.000 1.097 46 F HN 0.008 nan 8.300 nan 0.000 0.595 47 K N 1.083 121.533 120.400 0.082 0.000 2.228 47 K HA -0.276 4.042 4.320 -0.003 0.000 0.205 47 K C 1.594 178.268 176.600 0.122 0.000 1.045 47 K CA 2.176 58.492 56.287 0.048 0.000 0.931 47 K CB -1.122 31.397 32.500 0.032 0.000 0.727 47 K HN 0.424 nan 8.250 nan 0.000 0.458 48 H N 1.307 120.381 119.070 0.008 0.000 2.556 48 H HA 0.138 4.692 4.556 -0.003 0.000 0.268 48 H C 0.118 175.451 175.328 0.008 0.000 0.996 48 H CA -0.192 55.861 56.048 0.008 0.000 1.157 48 H CB -0.607 29.165 29.762 0.016 0.000 1.355 48 H HN 0.141 nan 8.280 nan 0.000 0.597 49 L N 1.949 123.231 121.223 0.097 0.000 2.334 49 L HA 0.160 4.498 4.340 -0.003 0.000 0.286 49 L C 1.123 177.960 176.870 -0.055 0.000 1.108 49 L CA -0.163 54.654 54.840 -0.038 0.000 0.875 49 L CB 0.788 42.883 42.059 0.060 0.000 1.246 49 L HN 0.073 nan 8.230 nan 0.000 0.439 50 K N 0.728 121.077 120.400 -0.085 0.000 2.366 50 K HA 0.017 4.335 4.320 -0.003 0.000 0.198 50 K C 0.664 177.241 176.600 -0.038 0.000 1.044 50 K CA 0.586 56.840 56.287 -0.054 0.000 0.973 50 K CB 0.224 32.690 32.500 -0.057 0.000 0.767 50 K HN 0.719 nan 8.250 nan 0.000 0.475 51 T N -3.960 110.570 114.554 -0.039 0.000 2.841 51 T HA 0.173 4.521 4.350 -0.003 0.000 0.296 51 T C 0.708 175.396 174.700 -0.021 0.000 1.166 51 T CA -0.986 61.098 62.100 -0.027 0.000 1.007 51 T CB 1.958 70.808 68.868 -0.031 0.000 1.253 51 T HN 0.032 nan 8.240 nan 0.000 0.511 52 E N 0.549 120.740 120.200 -0.016 0.000 2.038 52 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 52 E C 2.268 178.857 176.600 -0.019 0.000 1.000 52 E CA 1.642 58.035 56.400 -0.012 0.000 0.803 52 E CB -0.571 29.120 29.700 -0.015 0.000 0.750 52 E HN 0.748 nan 8.360 nan 0.000 0.448 53 A N 0.961 123.767 122.820 -0.023 0.000 1.877 53 A HA -0.243 4.075 4.320 -0.003 0.000 0.216 53 A C 2.014 179.582 177.584 -0.026 0.000 1.186 53 A CA 1.802 53.824 52.037 -0.025 0.000 0.620 53 A CB -0.652 18.333 19.000 -0.025 0.000 0.822 53 A HN 0.376 nan 8.150 nan 0.000 0.443 54 E N -0.818 119.363 120.200 -0.031 0.000 2.118 54 E HA -0.202 4.147 4.350 -0.003 0.000 0.195 54 E C 2.078 178.663 176.600 -0.025 0.000 0.992 54 E CA 1.548 57.926 56.400 -0.036 0.000 0.804 54 E CB -0.247 29.416 29.700 -0.063 0.000 0.741 54 E HN 0.705 nan 8.360 nan 0.000 0.458 55 M N 0.193 119.780 119.600 -0.022 0.000 2.132 55 M HA -0.147 4.331 4.480 -0.003 0.000 0.263 55 M C 2.220 178.496 176.300 -0.039 0.000 1.065 55 M CA 1.281 56.567 55.300 -0.024 0.000 1.122 55 M CB -0.100 32.499 32.600 -0.001 0.000 1.365 55 M HN -0.108 nan 8.290 nan 0.000 0.411 56 K N 0.425 120.806 120.400 -0.033 0.000 2.103 56 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 56 K C 1.984 178.565 176.600 -0.032 0.000 1.048 56 K CA 1.489 57.754 56.287 -0.037 0.000 0.930 56 K CB -0.155 32.323 32.500 -0.036 0.000 0.716 56 K HN 0.332 nan 8.250 nan 0.000 0.444 57 A N 0.616 123.423 122.820 -0.023 0.000 2.067 57 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 57 A C 1.132 178.716 177.584 -0.000 0.000 1.156 57 A CA 0.405 52.435 52.037 -0.012 0.000 0.683 57 A CB -0.101 18.894 19.000 -0.008 0.000 0.808 57 A HN 0.233 nan 8.150 nan 0.000 0.455 58 S N 0.112 115.812 115.700 -0.001 0.000 2.515 58 S HA 0.036 4.504 4.470 -0.003 0.000 0.285 58 S C 0.998 175.605 174.600 0.011 0.000 1.265 58 S CA -0.175 58.038 58.200 0.022 0.000 1.079 58 S CB 0.386 63.605 63.200 0.032 0.000 0.877 58 S HN 0.493 nan 8.310 nan 0.000 0.493 59 E N 3.164 123.390 120.200 0.043 0.000 2.072 59 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 59 E C 1.004 177.643 176.600 0.066 0.000 0.985 59 E CA 1.098 57.524 56.400 0.044 0.000 0.801 59 E CB -0.054 29.676 29.700 0.049 0.000 0.750 59 E HN 0.770 nan 8.360 nan 0.000 0.452 60 D N 0.685 121.153 120.400 0.113 0.000 2.092 60 D HA -0.175 4.463 4.640 -0.003 0.000 0.193 60 D C 1.925 178.328 176.300 0.172 0.000 0.994 60 D CA 0.545 54.672 54.000 0.211 0.000 0.828 60 D CB -0.279 40.717 40.800 0.326 0.000 0.963 60 D HN 0.117 nan 8.370 nan 0.000 0.450 61 L N 1.404 122.568 121.223 -0.100 0.000 2.042 61 L HA -0.172 4.167 4.340 -0.003 0.000 0.210 61 L C 2.140 178.903 176.870 -0.178 0.000 1.076 61 L CA 1.842 56.379 54.840 -0.505 0.000 0.749 61 L CB -0.980 40.773 42.059 -0.511 0.000 0.893 61 L HN 0.011 nan 8.230 nan 0.000 0.432 62 K N -0.424 119.923 120.400 -0.088 0.000 2.097 62 K HA -0.224 4.095 4.320 -0.003 0.000 0.206 62 K C 2.203 178.795 176.600 -0.013 0.000 1.049 62 K CA 1.588 57.843 56.287 -0.054 0.000 0.933 62 K CB -0.071 32.412 32.500 -0.029 0.000 0.717 62 K HN 0.189 nan 8.250 nan 0.000 0.442 63 K N -0.580 119.845 120.400 0.042 0.000 2.057 63 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 63 K C 2.218 178.883 176.600 0.109 0.000 1.050 63 K CA 1.730 58.066 56.287 0.082 0.000 0.935 63 K CB -0.243 32.326 32.500 0.114 0.000 0.715 63 K HN 0.304 nan 8.250 nan 0.000 0.439 64 H N -0.332 118.805 119.070 0.112 0.000 2.321 64 H HA -0.046 4.508 4.556 -0.003 0.000 0.300 64 H C 1.843 177.237 175.328 0.109 0.000 1.087 64 H CA 2.120 58.276 56.048 0.180 0.000 1.319 64 H CB -0.609 29.382 29.762 0.382 0.000 1.379 64 H HN 0.258 nan 8.280 nan 0.000 0.501 65 G N -0.118 108.545 108.800 -0.228 0.000 2.442 65 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.219 65 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.219 65 G C 1.834 176.660 174.900 -0.124 0.000 1.141 65 G CA 1.173 46.146 45.100 -0.212 0.000 0.763 65 G HN 0.406 nan 8.290 nan 0.000 0.554 66 V N 0.835 120.711 119.914 -0.063 0.000 2.515 66 V HA -0.155 3.964 4.120 -0.003 0.000 0.250 66 V C 3.093 179.182 176.094 -0.008 0.000 1.058 66 V CA 2.212 64.501 62.300 -0.018 0.000 1.064 66 V CB -0.716 31.111 31.823 0.005 0.000 0.675 66 V HN 0.376 nan 8.190 nan 0.000 0.461 67 T N 0.057 114.593 114.554 -0.029 0.000 2.777 67 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 67 T C 1.978 176.678 174.700 0.001 0.000 1.040 67 T CA 1.613 63.720 62.100 0.011 0.000 1.141 67 T CB -0.160 68.749 68.868 0.068 0.000 0.868 67 T HN 0.300 nan 8.240 nan 0.000 0.444 68 V N 1.578 121.442 119.914 -0.084 0.000 2.295 68 V HA -0.115 4.003 4.120 -0.003 0.000 0.246 68 V C 2.437 178.541 176.094 0.017 0.000 1.049 68 V CA 1.566 63.849 62.300 -0.027 0.000 1.024 68 V CB -0.678 31.096 31.823 -0.082 0.000 0.648 68 V HN 0.422 nan 8.190 nan 0.000 0.447 69 L N -0.626 120.625 121.223 0.046 0.000 2.291 69 L HA -0.103 4.236 4.340 -0.003 0.000 0.214 69 L C 2.542 179.521 176.870 0.181 0.000 1.120 69 L CA 1.268 56.210 54.840 0.170 0.000 0.799 69 L CB -0.719 41.456 42.059 0.193 0.000 0.925 69 L HN 0.328 nan 8.230 nan 0.000 0.446 70 T N -0.275 114.335 114.554 0.093 0.000 2.737 70 T HA -0.108 4.240 4.350 -0.003 0.000 0.265 70 T C 2.011 176.726 174.700 0.026 0.000 1.038 70 T CA 1.362 63.508 62.100 0.076 0.000 1.144 70 T CB -0.028 68.873 68.868 0.056 0.000 0.866 70 T HN 0.438 nan 8.240 nan 0.000 0.434 71 A N 1.323 124.152 122.820 0.014 0.000 1.841 71 A HA 0.013 4.331 4.320 -0.003 0.000 0.214 71 A C 2.210 179.738 177.584 -0.093 0.000 1.195 71 A CA 1.289 53.322 52.037 -0.007 0.000 0.611 71 A CB -1.018 18.009 19.000 0.045 0.000 0.835 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.398 121.535 121.223 -0.144 0.000 1.997 72 L HA -0.154 4.184 4.340 -0.003 0.000 0.216 72 L C 2.442 179.013 176.870 -0.498 0.000 1.074 72 L CA 2.608 57.242 54.840 -0.343 0.000 0.763 72 L CB -1.234 40.626 42.059 -0.330 0.000 0.890 72 L HN 0.346 nan 8.230 nan 0.000 0.434 73 G N -1.511 107.017 108.800 -0.453 0.000 2.442 73 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.219 73 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.219 73 G C 1.591 176.263 174.900 -0.380 0.000 1.141 73 G CA 0.934 45.635 45.100 -0.666 0.000 0.763 73 G HN 0.696 nan 8.290 nan 0.000 0.554 74 A N 0.632 123.333 122.820 -0.199 0.000 1.933 74 A HA 0.077 4.395 4.320 -0.003 0.000 0.218 74 A C 2.388 179.898 177.584 -0.123 0.000 1.175 74 A CA 1.158 53.122 52.037 -0.121 0.000 0.628 74 A CB -0.290 18.678 19.000 -0.052 0.000 0.814 74 A HN 0.383 nan 8.150 nan 0.000 0.444 75 I N -0.333 120.151 120.570 -0.142 0.000 2.252 75 I HA -0.239 3.929 4.170 -0.003 0.000 0.245 75 I C 2.264 178.339 176.117 -0.070 0.000 1.102 75 I CA 1.139 62.392 61.300 -0.077 0.000 1.385 75 I CB -0.344 37.573 38.000 -0.138 0.000 1.064 75 I HN 0.303 nan 8.210 nan 0.000 0.414 76 L N 0.428 121.529 121.223 -0.204 0.000 2.131 76 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 76 L C 2.094 178.860 176.870 -0.173 0.000 1.092 76 L CA 1.376 56.129 54.840 -0.145 0.000 0.759 76 L CB -0.594 41.291 42.059 -0.289 0.000 0.903 76 L HN 0.143 nan 8.230 nan 0.000 0.435 77 K N -0.192 120.089 120.400 -0.199 0.000 2.525 77 K HA -0.035 4.284 4.320 -0.003 0.000 0.192 77 K C 1.477 177.957 176.600 -0.200 0.000 1.029 77 K CA 0.241 56.428 56.287 -0.165 0.000 1.029 77 K CB 0.132 32.561 32.500 -0.117 0.000 0.814 77 K HN 0.065 nan 8.250 nan 0.000 0.503 78 K N 0.909 121.191 120.400 -0.197 0.000 2.426 78 K HA 0.036 4.354 4.320 -0.003 0.000 0.193 78 K C -0.119 176.280 176.600 -0.334 0.000 1.028 78 K CA 0.239 56.422 56.287 -0.173 0.000 1.047 78 K CB 0.212 32.701 32.500 -0.019 0.000 0.821 78 K HN 0.018 nan 8.250 nan 0.000 0.513 79 K N 0.244 120.203 120.400 -0.735 0.000 3.356 79 K HA -0.274 4.044 4.320 -0.003 0.000 0.270 79 K C 0.697 176.792 176.600 -0.843 0.000 0.901 79 K CA 0.437 55.718 56.287 -1.676 0.000 0.688 79 K CB -1.744 29.943 32.500 -1.355 0.000 1.460 79 K HN 0.517 nan 8.250 nan 0.000 0.458 80 G N -0.461 108.090 108.800 -0.414 0.000 2.234 80 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.235 80 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.235 80 G C -0.073 174.449 174.900 -0.630 0.000 0.997 80 G CA 0.174 45.103 45.100 -0.286 0.000 0.623 80 G HN 0.624 nan 8.290 nan 0.000 0.514 81 H N 1.308 120.161 119.070 -0.362 0.000 2.557 81 H HA 0.231 4.786 4.556 -0.003 0.000 0.236 81 H C 0.944 176.197 175.328 -0.126 0.000 1.676 81 H CA 0.477 56.377 56.048 -0.246 0.000 1.197 81 H CB -0.585 29.074 29.762 -0.171 0.000 1.604 81 H HN 0.825 nan 8.280 nan 0.000 0.509 82 H N -0.588 118.486 119.070 0.007 0.000 2.467 82 H HA 0.159 4.713 4.556 -0.004 0.000 0.275 82 H C 0.161 175.502 175.328 0.022 0.000 1.131 82 H CA -0.323 55.736 56.048 0.018 0.000 0.989 82 H CB 0.411 30.189 29.762 0.026 0.000 1.696 82 H HN 0.245 nan 8.280 nan 0.000 0.574 83 E N 2.110 122.436 120.200 0.210 0.000 2.023 83 E HA -0.191 4.158 4.350 -0.003 0.000 0.196 83 E C 2.500 179.164 176.600 0.107 0.000 1.003 83 E CA 1.615 58.105 56.400 0.151 0.000 0.809 83 E CB -0.239 29.504 29.700 0.071 0.000 0.755 83 E HN 0.561 nan 8.360 nan 0.000 0.449 84 A N 1.199 124.070 122.820 0.085 0.000 1.881 84 A HA -0.371 3.947 4.320 -0.003 0.000 0.219 84 A C 2.126 179.749 177.584 0.064 0.000 1.215 84 A CA 2.438 54.513 52.037 0.063 0.000 0.648 84 A CB -0.866 18.164 19.000 0.051 0.000 0.832 84 A HN 0.254 nan 8.150 nan 0.000 0.455 85 E N -0.804 119.440 120.200 0.073 0.000 2.107 85 E HA -0.048 4.301 4.350 -0.003 0.000 0.191 85 E C 1.954 178.589 176.600 0.058 0.000 0.982 85 E CA 0.977 57.413 56.400 0.061 0.000 0.809 85 E CB -0.264 29.470 29.700 0.058 0.000 0.756 85 E HN 0.596 nan 8.360 nan 0.000 0.459 86 L N 0.871 122.124 121.223 0.051 0.000 2.093 86 L HA -0.133 4.206 4.340 -0.003 0.000 0.208 86 L C 2.228 179.119 176.870 0.035 0.000 1.085 86 L CA 1.435 56.281 54.840 0.009 0.000 0.755 86 L CB -0.075 41.943 42.059 -0.069 0.000 0.904 86 L HN -0.008 nan 8.230 nan 0.000 0.435 87 K N -0.140 120.292 120.400 0.053 0.000 2.009 87 K HA -0.161 4.157 4.320 -0.003 0.000 0.210 87 K C -0.580 176.061 176.600 0.067 0.000 1.049 87 K CA 1.876 58.197 56.287 0.056 0.000 0.929 87 K CB -1.081 31.450 32.500 0.051 0.000 0.714 87 K HN 0.309 nan 8.250 nan 0.000 0.440 88 P HA -0.165 nan 4.420 nan 0.000 0.218 88 P C 1.618 178.992 177.300 0.123 0.000 1.149 88 P CA 0.988 64.135 63.100 0.078 0.000 0.817 88 P CB -0.046 31.695 31.700 0.069 0.000 0.785 89 L N -0.745 120.567 121.223 0.148 0.000 2.072 89 L HA -0.087 4.251 4.340 -0.003 0.000 0.205 89 L C 2.307 179.354 176.870 0.295 0.000 1.079 89 L CA 1.815 56.800 54.840 0.241 0.000 0.752 89 L CB -0.925 41.229 42.059 0.159 0.000 0.906 89 L HN -0.039 nan 8.230 nan 0.000 0.436 90 A N -0.689 122.240 122.820 0.180 0.000 1.930 90 A HA -0.213 4.106 4.320 -0.003 0.000 0.217 90 A C 2.058 179.759 177.584 0.195 0.000 1.175 90 A CA 1.088 53.278 52.037 0.256 0.000 0.627 90 A CB -0.311 18.796 19.000 0.178 0.000 0.815 90 A HN 0.538 nan 8.150 nan 0.000 0.443 91 Q N 0.419 120.279 119.800 0.099 0.000 2.030 91 Q HA -0.188 4.151 4.340 -0.003 0.000 0.204 91 Q C 2.521 178.464 176.000 -0.095 0.000 0.986 91 Q CA 2.147 57.947 55.803 -0.004 0.000 0.843 91 Q CB -0.673 28.058 28.738 -0.012 0.000 0.904 91 Q HN 0.825 nan 8.270 nan 0.000 0.420 92 S N 0.001 115.657 115.700 -0.073 0.000 2.387 92 S HA -0.140 4.328 4.470 -0.003 0.000 0.226 92 S C 1.680 176.027 174.600 -0.421 0.000 1.026 92 S CA 1.049 59.077 58.200 -0.287 0.000 0.972 92 S CB -0.471 62.584 63.200 -0.241 0.000 0.814 92 S HN 0.393 nan 8.310 nan 0.000 0.477 93 H N 1.784 120.818 119.070 -0.060 0.000 2.423 93 H HA 0.352 4.907 4.556 -0.002 0.000 0.297 93 H C 2.404 177.527 175.328 -0.342 0.000 1.075 93 H CA 1.257 57.323 56.048 0.030 0.000 1.342 93 H CB -0.413 29.511 29.762 0.269 0.000 1.395 93 H HN 0.590 nan 8.280 nan 0.000 0.530 94 A N -0.025 122.518 122.820 -0.461 0.000 1.843 94 A HA -0.150 4.168 4.320 -0.003 0.000 0.213 94 A C 2.515 179.573 177.584 -0.876 0.000 1.202 94 A CA 1.907 53.257 52.037 -1.145 0.000 0.607 94 A CB -1.033 17.483 19.000 -0.807 0.000 0.847 94 A HN 0.536 nan 8.150 nan 0.000 0.445 95 T N -2.280 111.976 114.554 -0.497 0.000 2.643 95 T HA -0.085 4.264 4.350 -0.003 0.000 0.256 95 T C 2.017 176.498 174.700 -0.366 0.000 1.061 95 T CA 1.551 63.429 62.100 -0.370 0.000 1.163 95 T CB -0.318 68.408 68.868 -0.237 0.000 0.865 95 T HN 0.189 nan 8.240 nan 0.000 0.407 96 K N 0.391 120.531 120.400 -0.433 0.000 1.965 96 K HA -0.096 4.222 4.320 -0.003 0.000 0.214 96 K C 2.495 178.842 176.600 -0.422 0.000 1.046 96 K CA 1.872 57.875 56.287 -0.474 0.000 0.944 96 K CB -0.668 31.393 32.500 -0.732 0.000 0.726 96 K HN 0.633 nan 8.250 nan 0.000 0.441 97 H N 0.769 119.667 119.070 -0.288 0.000 2.448 97 H HA 0.087 4.642 4.556 -0.003 0.000 0.292 97 H C 0.047 175.235 175.328 -0.234 0.000 1.035 97 H CA 0.474 56.361 56.048 -0.269 0.000 1.349 97 H CB 0.077 29.648 29.762 -0.317 0.000 1.425 97 H HN 0.190 nan 8.280 nan 0.000 0.539 98 K N 0.763 121.005 120.400 -0.262 0.000 3.898 98 K HA -0.114 4.205 4.320 -0.003 0.000 0.282 98 K C -0.948 175.611 176.600 -0.067 0.000 1.014 98 K CA 0.135 56.220 56.287 -0.338 0.000 0.848 98 K CB -1.362 31.014 32.500 -0.207 0.000 1.469 98 K HN 0.175 nan 8.250 nan 0.000 0.446 99 I N 1.879 122.466 120.570 0.028 0.000 2.330 99 I HA 0.265 4.433 4.170 -0.003 0.000 0.289 99 I C -1.777 174.526 176.117 0.310 0.000 1.001 99 I CA -2.725 58.711 61.300 0.225 0.000 1.193 99 I CB 0.659 38.904 38.000 0.409 0.000 1.345 99 I HN 0.037 nan 8.210 nan 0.000 0.461 100 P HA 0.212 nan 4.420 nan 0.000 0.272 100 P C 1.224 178.559 177.300 0.059 0.000 1.223 100 P CA -0.402 62.719 63.100 0.036 0.000 0.784 100 P CB 1.277 32.775 31.700 -0.338 0.000 0.923 101 I N 0.839 121.441 120.570 0.054 0.000 2.335 101 I HA -0.223 3.946 4.170 -0.003 0.000 0.251 101 I C 2.062 178.124 176.117 -0.092 0.000 1.129 101 I CA 1.761 63.035 61.300 -0.044 0.000 1.402 101 I CB -1.200 36.741 38.000 -0.097 0.000 1.069 101 I HN 0.445 nan 8.210 nan 0.000 0.424 102 K N 1.063 121.365 120.400 -0.164 0.000 2.032 102 K HA -0.194 4.124 4.320 -0.003 0.000 0.209 102 K C 2.224 178.536 176.600 -0.480 0.000 1.048 102 K CA 1.672 57.767 56.287 -0.322 0.000 0.927 102 K CB -0.753 31.562 32.500 -0.307 0.000 0.712 102 K HN 0.352 nan 8.250 nan 0.000 0.441 103 Y N 0.401 120.410 120.300 -0.485 0.000 2.193 103 Y HA -0.248 4.300 4.550 -0.004 0.000 0.285 103 Y C 1.885 177.722 175.900 -0.105 0.000 1.166 103 Y CA 0.752 58.673 58.100 -0.299 0.000 1.181 103 Y CB -0.061 38.419 38.460 0.032 0.000 0.976 103 Y HN 0.023 nan 8.280 nan 0.000 0.520 104 L N -0.508 120.783 121.223 0.114 0.000 2.156 104 L HA -0.154 4.185 4.340 -0.003 0.000 0.208 104 L C 1.969 178.898 176.870 0.098 0.000 1.095 104 L CA 1.086 56.004 54.840 0.130 0.000 0.770 104 L CB -0.538 41.568 42.059 0.078 0.000 0.914 104 L HN 0.261 nan 8.230 nan 0.000 0.439 105 E N 0.336 120.529 120.200 -0.012 0.000 2.072 105 E HA -0.161 4.187 4.350 -0.003 0.000 0.191 105 E C 2.161 178.853 176.600 0.153 0.000 0.985 105 E CA 1.195 57.616 56.400 0.034 0.000 0.801 105 E CB -0.117 29.574 29.700 -0.015 0.000 0.750 105 E HN 0.378 nan 8.360 nan 0.000 0.452 106 F N 0.527 120.479 119.950 0.004 0.000 2.046 106 F HA -0.241 4.282 4.527 -0.006 0.000 0.297 106 F C 2.539 178.350 175.800 0.018 0.000 1.123 106 F CA 0.408 58.348 58.000 -0.099 0.000 1.199 106 F CB -0.242 38.536 39.000 -0.370 0.000 0.972 106 F HN 0.046 nan 8.300 nan 0.000 0.474 107 I N -0.189 120.535 120.570 0.257 0.000 2.335 107 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 107 I C 2.349 178.563 176.117 0.162 0.000 1.129 107 I CA 1.216 62.621 61.300 0.175 0.000 1.402 107 I CB -0.189 37.904 38.000 0.156 0.000 1.069 107 I HN 0.033 nan 8.210 nan 0.000 0.424 108 S N 0.497 116.301 115.700 0.174 0.000 2.370 108 S HA -0.235 4.234 4.470 -0.003 0.000 0.226 108 S C 1.730 176.434 174.600 0.174 0.000 1.033 108 S CA 1.730 60.026 58.200 0.161 0.000 1.011 108 S CB -0.353 62.941 63.200 0.157 0.000 0.852 108 S HN 0.563 nan 8.310 nan 0.000 0.457 109 E N 1.433 121.748 120.200 0.193 0.000 2.051 109 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 109 E C 2.381 179.101 176.600 0.201 0.000 0.991 109 E CA 1.064 57.583 56.400 0.197 0.000 0.799 109 E CB -0.294 29.532 29.700 0.211 0.000 0.748 109 E HN 0.517 nan 8.360 nan 0.000 0.449 110 A N 1.116 124.041 122.820 0.175 0.000 1.933 110 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 110 A C 2.176 179.860 177.584 0.168 0.000 1.175 110 A CA 1.086 53.214 52.037 0.151 0.000 0.628 110 A CB -0.586 18.469 19.000 0.092 0.000 0.814 110 A HN 0.134 nan 8.150 nan 0.000 0.444 111 I N -0.063 120.599 120.570 0.153 0.000 2.113 111 I HA -0.262 3.907 4.170 -0.003 0.000 0.238 111 I C 2.330 178.542 176.117 0.159 0.000 1.070 111 I CA 1.299 62.683 61.300 0.140 0.000 1.332 111 I CB -0.293 37.793 38.000 0.144 0.000 1.044 111 I HN 0.288 nan 8.210 nan 0.000 0.402 112 I N 0.135 120.842 120.570 0.229 0.000 2.208 112 I HA -0.355 3.813 4.170 -0.003 0.000 0.245 112 I C 2.682 178.999 176.117 0.334 0.000 1.097 112 I CA 1.975 63.481 61.300 0.344 0.000 1.363 112 I CB -1.112 37.093 38.000 0.341 0.000 1.051 112 I HN 0.402 nan 8.210 nan 0.000 0.413 113 H N 1.012 120.200 119.070 0.196 0.000 2.319 113 H HA -0.136 4.417 4.556 -0.005 0.000 0.299 113 H C 2.171 177.585 175.328 0.144 0.000 1.092 113 H CA 2.076 58.232 56.048 0.179 0.000 1.302 113 H CB -0.121 29.708 29.762 0.112 0.000 1.373 113 H HN 0.018 nan 8.280 nan 0.000 0.497 114 V N 0.613 120.535 119.914 0.013 0.000 2.343 114 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 114 V C 2.620 178.636 176.094 -0.130 0.000 1.051 114 V CA 1.803 64.050 62.300 -0.087 0.000 1.036 114 V CB -0.528 31.290 31.823 -0.008 0.000 0.654 114 V HN 0.436 nan 8.190 nan 0.000 0.451 115 L N -0.428 120.742 121.223 -0.088 0.000 2.201 115 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 115 L C 2.505 179.295 176.870 -0.133 0.000 1.105 115 L CA 1.867 56.594 54.840 -0.189 0.000 0.775 115 L CB -0.727 40.908 42.059 -0.708 0.000 0.913 115 L HN 0.523 nan 8.230 nan 0.000 0.440 116 H N -0.508 118.544 119.070 -0.031 0.000 2.372 116 H HA -0.062 4.496 4.556 0.003 0.000 0.301 116 H C 2.328 177.631 175.328 -0.043 0.000 1.065 116 H CA 1.557 57.718 56.048 0.189 0.000 1.364 116 H CB 0.163 30.136 29.762 0.350 0.000 1.406 116 H HN 0.090 nan 8.280 nan 0.000 0.521 117 S N 0.441 115.946 115.700 -0.325 0.000 2.359 117 S HA -0.146 4.322 4.470 -0.003 0.000 0.224 117 S C 2.078 176.448 174.600 -0.383 0.000 1.035 117 S CA 1.614 59.575 58.200 -0.398 0.000 1.018 117 S CB -0.154 62.830 63.200 -0.360 0.000 0.876 117 S HN 0.478 nan 8.310 nan 0.000 0.448 118 R N 0.189 120.427 120.500 -0.438 0.000 2.093 118 R HA 0.080 4.418 4.340 -0.003 0.000 0.224 118 R C 0.619 176.397 176.300 -0.871 0.000 1.101 118 R CA 0.923 56.613 56.100 -0.683 0.000 0.979 118 R CB -0.053 29.726 30.300 -0.869 0.000 0.877 118 R HN 0.491 nan 8.270 nan 0.000 0.441 119 H N -0.689 118.302 119.070 -0.132 0.000 2.502 119 H HA 0.227 4.780 4.556 -0.004 0.000 0.268 119 H C -2.010 173.331 175.328 0.022 0.000 1.177 119 H CA -1.893 54.116 56.048 -0.065 0.000 0.961 119 H CB 0.553 30.263 29.762 -0.086 0.000 1.737 119 H HN 0.069 nan 8.280 nan 0.000 0.569 120 P HA -0.202 nan 4.420 nan 0.000 0.212 120 P C 2.084 179.461 177.300 0.129 0.000 1.174 120 P CA 1.907 65.023 63.100 0.028 0.000 0.934 120 P CB -0.274 31.369 31.700 -0.096 0.000 0.791 121 G N -1.049 107.804 108.800 0.088 0.000 2.549 121 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.222 121 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.222 121 G C 0.507 175.498 174.900 0.151 0.000 1.100 121 G CA 1.399 46.559 45.100 0.100 0.000 0.739 121 G HN 0.332 nan 8.290 nan 0.000 0.577 122 D N -1.939 118.592 120.400 0.217 0.000 2.433 122 D HA 0.174 4.812 4.640 -0.003 0.000 0.211 122 D C -0.026 176.505 176.300 0.386 0.000 1.114 122 D CA -0.329 53.837 54.000 0.276 0.000 0.837 122 D CB 0.388 41.349 40.800 0.268 0.000 0.984 122 D HN 0.170 nan 8.370 nan 0.000 0.505 123 F N 1.587 121.620 119.950 0.138 0.000 2.627 123 F HA 0.484 5.013 4.527 0.004 0.000 0.329 123 F C 0.868 176.755 175.800 0.146 0.000 1.378 123 F CA -1.107 56.983 58.000 0.149 0.000 1.134 123 F CB 0.088 39.201 39.000 0.188 0.000 1.229 123 F HN -0.178 nan 8.300 nan 0.000 0.537 124 G N 0.456 109.290 108.800 0.057 0.000 2.553 124 G HA2 0.383 4.341 3.960 -0.003 0.000 0.278 124 G HA3 0.383 4.341 3.960 -0.003 0.000 0.278 124 G C 1.097 175.896 174.900 -0.168 0.000 1.349 124 G CA 0.007 45.090 45.100 -0.030 0.000 1.037 124 G HN 0.491 nan 8.290 nan 0.000 0.508 125 A N 0.002 122.749 122.820 -0.122 0.000 1.869 125 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 125 A C 2.015 179.516 177.584 -0.139 0.000 1.203 125 A CA 2.454 54.409 52.037 -0.136 0.000 0.638 125 A CB -0.843 18.109 19.000 -0.080 0.000 0.831 125 A HN 0.724 nan 8.150 nan 0.000 0.450 126 D N 0.317 120.661 120.400 -0.094 0.000 2.117 126 D HA -0.093 4.545 4.640 -0.003 0.000 0.197 126 D C 2.077 178.326 176.300 -0.086 0.000 0.987 126 D CA 1.477 55.430 54.000 -0.078 0.000 0.829 126 D CB -0.482 40.289 40.800 -0.048 0.000 0.961 126 D HN 0.485 nan 8.370 nan 0.000 0.460 127 A N 0.884 123.657 122.820 -0.078 0.000 1.929 127 A HA -0.192 4.127 4.320 -0.003 0.000 0.216 127 A C 2.241 179.718 177.584 -0.178 0.000 1.176 127 A CA 1.225 53.251 52.037 -0.019 0.000 0.628 127 A CB -0.657 18.424 19.000 0.136 0.000 0.816 127 A HN 0.170 nan 8.150 nan 0.000 0.444 128 Q N -0.809 118.670 119.800 -0.534 0.000 2.230 128 Q HA -0.063 4.275 4.340 -0.003 0.000 0.202 128 Q C 2.013 177.838 176.000 -0.291 0.000 0.963 128 Q CA 1.049 56.359 55.803 -0.821 0.000 0.866 128 Q CB -0.314 27.969 28.738 -0.759 0.000 0.931 128 Q HN 0.656 nan 8.270 nan 0.000 0.452 129 G N 0.075 108.758 108.800 -0.195 0.000 2.402 129 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.216 129 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.216 129 G C 1.404 176.251 174.900 -0.088 0.000 1.162 129 G CA 0.699 45.729 45.100 -0.116 0.000 0.777 129 G HN 0.438 nan 8.290 nan 0.000 0.539 130 A N 0.455 123.224 122.820 -0.084 0.000 1.902 130 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 130 A C 2.320 179.866 177.584 -0.063 0.000 1.181 130 A CA 2.240 54.218 52.037 -0.097 0.000 0.623 130 A CB -0.350 18.597 19.000 -0.087 0.000 0.818 130 A HN 0.426 nan 8.150 nan 0.000 0.443 131 M N -0.005 119.629 119.600 0.056 0.000 2.200 131 M HA -0.051 4.428 4.480 -0.003 0.000 0.265 131 M C 1.582 177.941 176.300 0.098 0.000 1.066 131 M CA 2.023 57.413 55.300 0.149 0.000 1.127 131 M CB -0.667 32.174 32.600 0.402 0.000 1.379 131 M HN 0.472 nan 8.290 nan 0.000 0.420 132 N N -0.082 118.653 118.700 0.059 0.000 2.084 132 N HA -0.150 4.589 4.740 -0.003 0.000 0.190 132 N C 1.569 177.089 175.510 0.016 0.000 1.030 132 N CA 1.514 54.592 53.050 0.045 0.000 0.849 132 N CB -0.010 38.484 38.487 0.011 0.000 1.012 132 N HN 0.328 nan 8.380 nan 0.000 0.423 133 K N 0.012 120.392 120.400 -0.034 0.000 2.063 133 K HA -0.131 4.188 4.320 -0.003 0.000 0.208 133 K C 1.953 178.519 176.600 -0.057 0.000 1.048 133 K CA 1.245 57.494 56.287 -0.063 0.000 0.928 133 K CB -0.236 32.177 32.500 -0.145 0.000 0.713 133 K HN 0.241 nan 8.250 nan 0.000 0.442 134 A N 1.184 123.951 122.820 -0.089 0.000 1.972 134 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 134 A C 2.059 179.702 177.584 0.098 0.000 1.169 134 A CA 1.211 53.223 52.037 -0.042 0.000 0.635 134 A CB -0.474 18.483 19.000 -0.072 0.000 0.810 134 A HN 0.189 nan 8.150 nan 0.000 0.446 135 L N -1.264 120.013 121.223 0.089 0.000 2.313 135 L HA -0.072 4.266 4.340 -0.003 0.000 0.214 135 L C 2.450 179.435 176.870 0.191 0.000 1.119 135 L CA 1.183 56.109 54.840 0.143 0.000 0.809 135 L CB -0.279 41.850 42.059 0.117 0.000 0.933 135 L HN 0.493 nan 8.230 nan 0.000 0.449 136 E N 0.308 120.578 120.200 0.117 0.000 2.076 136 E HA -0.199 4.150 4.350 -0.003 0.000 0.190 136 E C 2.132 178.785 176.600 0.089 0.000 0.979 136 E CA 0.553 57.002 56.400 0.082 0.000 0.807 136 E CB 0.117 29.842 29.700 0.042 0.000 0.761 136 E HN 0.267 nan 8.360 nan 0.000 0.454 137 L N 0.641 121.936 121.223 0.120 0.000 1.989 137 L HA -0.171 4.168 4.340 -0.003 0.000 0.211 137 L C 2.120 179.118 176.870 0.213 0.000 1.071 137 L CA 1.827 56.766 54.840 0.164 0.000 0.749 137 L CB -0.732 41.451 42.059 0.207 0.000 0.890 137 L HN 0.236 nan 8.230 nan 0.000 0.431 138 F N 0.351 120.351 119.950 0.082 0.000 2.065 138 F HA -0.265 4.259 4.527 -0.005 0.000 0.298 138 F C 2.597 178.356 175.800 -0.068 0.000 1.112 138 F CA 1.955 59.935 58.000 -0.034 0.000 1.212 138 F CB -0.359 38.598 39.000 -0.071 0.000 0.975 138 F HN -0.023 nan 8.300 nan 0.000 0.476 139 R N 0.203 120.637 120.500 -0.110 0.000 2.152 139 R HA -0.144 4.195 4.340 -0.003 0.000 0.232 139 R C 2.329 178.481 176.300 -0.247 0.000 1.117 139 R CA 1.073 57.009 56.100 -0.273 0.000 0.981 139 R CB -0.250 30.020 30.300 -0.049 0.000 0.870 139 R HN 0.230 nan 8.270 nan 0.000 0.451 140 K N 0.818 121.145 120.400 -0.122 0.000 2.007 140 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 140 K C 1.472 178.002 176.600 -0.116 0.000 1.047 140 K CA 1.431 57.663 56.287 -0.091 0.000 0.937 140 K CB -0.241 32.245 32.500 -0.025 0.000 0.718 140 K HN 0.017 nan 8.250 nan 0.000 0.438 141 D N 0.988 121.338 120.400 -0.084 0.000 2.116 141 D HA -0.179 4.459 4.640 -0.003 0.000 0.193 141 D C 2.031 178.223 176.300 -0.179 0.000 0.998 141 D CA 0.955 54.919 54.000 -0.061 0.000 0.836 141 D CB -0.243 40.609 40.800 0.088 0.000 0.951 141 D HN 0.167 nan 8.370 nan 0.000 0.449 142 I N 0.674 121.017 120.570 -0.378 0.000 2.163 142 I HA -0.311 3.857 4.170 -0.003 0.000 0.243 142 I C 2.285 178.125 176.117 -0.461 0.000 1.085 142 I CA 1.297 62.304 61.300 -0.489 0.000 1.347 142 I CB -0.059 37.462 38.000 -0.798 0.000 1.044 142 I HN -0.050 nan 8.210 nan 0.000 0.408 143 A N 0.244 122.812 122.820 -0.420 0.000 1.940 143 A HA -0.219 4.100 4.320 -0.003 0.000 0.219 143 A C 2.451 179.983 177.584 -0.087 0.000 1.176 143 A CA 1.907 53.763 52.037 -0.301 0.000 0.631 143 A CB -0.943 17.930 19.000 -0.211 0.000 0.814 143 A HN 0.492 nan 8.150 nan 0.000 0.446 144 A N -0.800 121.978 122.820 -0.069 0.000 1.930 144 A HA -0.108 4.211 4.320 -0.003 0.000 0.217 144 A C 2.134 179.740 177.584 0.038 0.000 1.175 144 A CA 1.655 53.686 52.037 -0.009 0.000 0.627 144 A CB -0.335 18.656 19.000 -0.016 0.000 0.815 144 A HN 0.340 nan 8.150 nan 0.000 0.443 145 K N -1.084 119.334 120.400 0.030 0.000 2.148 145 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 145 K C 1.722 178.448 176.600 0.210 0.000 1.050 145 K CA 1.164 57.502 56.287 0.086 0.000 0.942 145 K CB -0.373 32.159 32.500 0.052 0.000 0.724 145 K HN 0.782 nan 8.250 nan 0.000 0.446 146 Y N 0.831 121.148 120.300 0.029 0.000 2.200 146 Y HA -0.211 4.338 4.550 -0.001 0.000 0.290 146 Y C 2.411 178.366 175.900 0.092 0.000 1.137 146 Y CA 0.819 58.980 58.100 0.101 0.000 1.163 146 Y CB 0.181 38.741 38.460 0.167 0.000 0.988 146 Y HN 0.062 nan 8.280 nan 0.000 0.518 147 K N 0.361 120.885 120.400 0.207 0.000 2.057 147 K HA -0.237 4.081 4.320 -0.003 0.000 0.206 147 K C 1.893 178.534 176.600 0.069 0.000 1.050 147 K CA 1.670 58.014 56.287 0.096 0.000 0.935 147 K CB -0.193 32.339 32.500 0.053 0.000 0.715 147 K HN 0.373 nan 8.250 nan 0.000 0.439 148 E N 1.155 121.399 120.200 0.072 0.000 2.265 148 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 148 E C 1.462 178.088 176.600 0.044 0.000 0.996 148 E CA 0.807 57.236 56.400 0.048 0.000 0.832 148 E CB 0.015 29.741 29.700 0.043 0.000 0.756 148 E HN 0.279 nan 8.360 nan 0.000 0.491 149 L N -0.240 121.020 121.223 0.062 0.000 2.567 149 L HA 0.250 4.588 4.340 -0.003 0.000 0.225 149 L C 1.227 178.117 176.870 0.034 0.000 1.119 149 L CA 0.348 55.210 54.840 0.037 0.000 0.871 149 L CB 0.199 42.273 42.059 0.024 0.000 1.036 149 L HN 0.420 nan 8.230 nan 0.000 0.459 150 G N -0.337 108.492 108.800 0.049 0.000 2.171 150 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.238 150 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.238 150 G C 0.122 175.060 174.900 0.063 0.000 1.039 150 G CA 0.610 45.732 45.100 0.037 0.000 0.759 150 G HN 0.430 nan 8.290 nan 0.000 0.501 151 Y N 0.387 120.645 120.300 -0.070 0.000 2.453 151 Y HA 0.465 5.013 4.550 -0.003 0.000 0.273 151 Y C 1.031 176.900 175.900 -0.052 0.000 1.130 151 Y CA 1.459 59.486 58.100 -0.123 0.000 1.271 151 Y CB 0.704 38.975 38.460 -0.314 0.000 1.253 151 Y HN 0.723 nan 8.280 nan 0.000 0.512 152 Q N 0.000 119.722 119.800 -0.130 0.000 2.315 152 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 152 Q CA 0.000 55.712 55.803 -0.151 0.000 1.022 152 Q CB 0.000 28.497 28.738 -0.402 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481