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 2myb_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 YQG 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 0.000 176.075 176.094 -0.032 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.847 31.823 0.041 0.000 1.184 2 L N 3.751 124.923 121.223 -0.085 0.000 2.326 2 L HA 0.713 5.054 4.340 0.001 0.000 0.278 2 L C 1.235 178.023 176.870 -0.136 0.000 1.092 2 L CA 0.815 55.453 54.840 -0.338 0.000 0.810 2 L CB 1.668 43.074 42.059 -1.089 0.000 1.153 2 L HN 1.114 nan 8.230 nan 0.000 0.439 3 S N 1.136 116.768 115.700 -0.113 0.000 2.606 3 S HA 0.054 4.524 4.470 0.001 0.000 0.257 3 S C 1.010 175.668 174.600 0.097 0.000 1.327 3 S CA -0.134 58.072 58.200 0.011 0.000 0.984 3 S CB 0.580 63.774 63.200 -0.009 0.000 0.941 3 S HN 0.659 nan 8.310 nan 0.000 0.576 4 E N 0.921 121.215 120.200 0.157 0.000 2.107 4 E HA 0.067 4.417 4.350 0.001 0.000 0.191 4 E C 2.085 178.775 176.600 0.151 0.000 0.982 4 E CA 1.497 58.029 56.400 0.220 0.000 0.809 4 E CB -1.108 28.679 29.700 0.145 0.000 0.756 4 E HN 0.833 nan 8.360 nan 0.000 0.459 5 G N 0.184 109.025 108.800 0.069 0.000 2.422 5 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 5 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 5 G C 1.394 176.298 174.900 0.008 0.000 1.146 5 G CA 0.841 45.961 45.100 0.035 0.000 0.769 5 G HN 0.314 nan 8.290 nan 0.000 0.547 6 E N -0.617 119.549 120.200 -0.057 0.000 2.107 6 E HA -0.068 4.282 4.350 0.001 0.000 0.191 6 E C 2.144 178.654 176.600 -0.150 0.000 0.982 6 E CA 0.406 56.716 56.400 -0.151 0.000 0.809 6 E CB -0.156 29.376 29.700 -0.279 0.000 0.756 6 E HN 0.693 nan 8.360 nan 0.000 0.459 7 W N 1.476 122.791 121.300 0.024 0.000 2.363 7 W HA -0.166 4.498 4.660 0.007 0.000 0.296 7 W C 2.457 179.004 176.519 0.048 0.000 1.212 7 W CA 0.726 58.089 57.345 0.030 0.000 1.260 7 W CB 0.006 29.481 29.460 0.026 0.000 1.131 7 W HN 0.129 nan 8.180 nan 0.000 0.530 8 Q N 0.202 120.154 119.800 0.253 0.000 2.096 8 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 8 Q C 2.176 178.282 176.000 0.177 0.000 0.982 8 Q CA 1.720 57.635 55.803 0.187 0.000 0.850 8 Q CB -0.510 28.299 28.738 0.118 0.000 0.901 8 Q HN 0.362 nan 8.270 nan 0.000 0.422 9 L N -0.646 120.649 121.223 0.120 0.000 2.083 9 L HA -0.194 4.146 4.340 0.001 0.000 0.209 9 L C 2.241 179.229 176.870 0.196 0.000 1.083 9 L CA 0.693 55.606 54.840 0.121 0.000 0.752 9 L CB -0.337 41.746 42.059 0.040 0.000 0.899 9 L HN 0.135 nan 8.230 nan 0.000 0.433 10 V N -0.065 119.957 119.914 0.179 0.000 2.270 10 V HA -0.268 3.852 4.120 0.001 0.000 0.245 10 V C 2.260 178.520 176.094 0.277 0.000 1.043 10 V CA 1.626 64.058 62.300 0.221 0.000 1.014 10 V CB -0.289 31.640 31.823 0.176 0.000 0.645 10 V HN 0.341 nan 8.190 nan 0.000 0.447 11 L N -0.814 120.574 121.223 0.275 0.000 2.291 11 L HA -0.116 4.224 4.340 0.001 0.000 0.214 11 L C 2.483 179.487 176.870 0.224 0.000 1.120 11 L CA 1.262 56.253 54.840 0.253 0.000 0.799 11 L CB -0.644 41.539 42.059 0.207 0.000 0.925 11 L HN 0.461 nan 8.230 nan 0.000 0.446 12 H N 0.160 119.313 119.070 0.139 0.000 2.357 12 H HA -0.148 4.408 4.556 0.000 0.000 0.301 12 H C 2.114 177.477 175.328 0.058 0.000 1.082 12 H CA 2.001 58.103 56.048 0.090 0.000 1.342 12 H CB 0.139 29.948 29.762 0.078 0.000 1.389 12 H HN 0.178 nan 8.280 nan 0.000 0.511 13 V N -1.960 118.036 119.914 0.137 0.000 2.548 13 V HA -0.166 3.954 4.120 0.001 0.000 0.249 13 V C 2.296 178.303 176.094 -0.145 0.000 1.055 13 V CA 1.607 63.890 62.300 -0.029 0.000 1.065 13 V CB -0.963 30.930 31.823 0.117 0.000 0.681 13 V HN 0.574 nan 8.190 nan 0.000 0.462 14 W N 1.209 122.419 121.300 -0.150 0.000 2.374 14 W HA -0.106 4.553 4.660 -0.001 0.000 0.288 14 W C 2.513 178.902 176.519 -0.217 0.000 1.218 14 W CA 2.116 59.354 57.345 -0.179 0.000 1.245 14 W CB -0.140 29.268 29.460 -0.088 0.000 1.126 14 W HN 0.447 nan 8.180 nan 0.000 0.545 15 A N 1.007 123.766 122.820 -0.102 0.000 1.940 15 A HA -0.244 4.076 4.320 0.001 0.000 0.219 15 A C 1.988 179.389 177.584 -0.306 0.000 1.176 15 A CA 1.850 53.779 52.037 -0.179 0.000 0.631 15 A CB -0.633 18.275 19.000 -0.152 0.000 0.814 15 A HN 0.103 nan 8.150 nan 0.000 0.446 16 K N -0.206 119.956 120.400 -0.397 0.000 2.026 16 K HA -0.057 4.263 4.320 0.001 0.000 0.208 16 K C 1.947 178.246 176.600 -0.502 0.000 1.048 16 K CA 1.325 57.366 56.287 -0.410 0.000 0.929 16 K CB -1.316 30.839 32.500 -0.574 0.000 0.713 16 K HN 0.333 nan 8.250 nan 0.000 0.439 17 V N 2.238 121.646 119.914 -0.844 0.000 2.380 17 V HA -0.219 3.902 4.120 0.001 0.000 0.251 17 V C 1.971 177.532 176.094 -0.887 0.000 1.063 17 V CA 1.734 63.281 62.300 -1.256 0.000 1.055 17 V CB -0.520 30.276 31.823 -1.711 0.000 0.657 17 V HN 0.395 nan 8.190 nan 0.000 0.455 18 E N -0.212 119.584 120.200 -0.672 0.000 2.516 18 E HA -0.015 4.335 4.350 0.001 0.000 0.199 18 E C 2.122 178.589 176.600 -0.222 0.000 1.069 18 E CA 0.680 56.842 56.400 -0.397 0.000 0.876 18 E CB -0.120 29.422 29.700 -0.263 0.000 0.843 18 E HN 0.639 nan 8.360 nan 0.000 0.530 19 A N 1.265 123.963 122.820 -0.204 0.000 2.066 19 A HA -0.105 4.215 4.320 0.001 0.000 0.218 19 A C 0.971 178.527 177.584 -0.046 0.000 1.157 19 A CA 0.942 52.923 52.037 -0.093 0.000 0.670 19 A CB 0.368 19.336 19.000 -0.054 0.000 0.804 19 A HN 0.093 nan 8.150 nan 0.000 0.453 20 D N -1.500 118.878 120.400 -0.035 0.000 3.118 20 D HA 0.238 4.878 4.640 0.001 0.000 0.259 20 D C 0.673 177.022 176.300 0.082 0.000 1.292 20 D CA -0.171 53.857 54.000 0.046 0.000 0.784 20 D CB 0.120 40.980 40.800 0.101 0.000 1.413 20 D HN -0.115 nan 8.370 nan 0.000 0.583 21 V N 1.203 121.086 119.914 -0.052 0.000 2.332 21 V HA -0.197 3.923 4.120 0.001 0.000 0.248 21 V C 2.613 178.702 176.094 -0.007 0.000 1.055 21 V CA 2.279 64.526 62.300 -0.088 0.000 1.038 21 V CB -0.739 31.035 31.823 -0.082 0.000 0.651 21 V HN 0.530 nan 8.190 nan 0.000 0.450 22 A N 0.636 123.455 122.820 -0.002 0.000 1.898 22 A HA -0.045 4.275 4.320 0.001 0.000 0.216 22 A C 2.433 180.006 177.584 -0.017 0.000 1.181 22 A CA 1.861 53.894 52.037 -0.007 0.000 0.620 22 A CB -1.223 17.772 19.000 -0.008 0.000 0.819 22 A HN 0.524 nan 8.150 nan 0.000 0.442 23 G N -1.364 107.424 108.800 -0.020 0.000 2.422 23 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 23 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 23 G C 1.378 176.207 174.900 -0.118 0.000 1.146 23 G CA 1.279 46.329 45.100 -0.083 0.000 0.769 23 G HN 0.690 nan 8.290 nan 0.000 0.547 24 H N 0.026 119.027 119.070 -0.115 0.000 2.357 24 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 24 H C 2.835 178.097 175.328 -0.110 0.000 1.082 24 H CA 1.328 57.300 56.048 -0.126 0.000 1.342 24 H CB -0.253 29.401 29.762 -0.179 0.000 1.389 24 H HN 0.343 nan 8.280 nan 0.000 0.511 25 G N -0.095 108.717 108.800 0.020 0.000 2.422 25 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 25 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 25 G C 1.581 176.436 174.900 -0.075 0.000 1.146 25 G CA 0.798 45.883 45.100 -0.026 0.000 0.769 25 G HN 0.416 nan 8.290 nan 0.000 0.547 26 Q N 0.017 119.770 119.800 -0.078 0.000 2.046 26 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 26 Q C 2.043 177.970 176.000 -0.121 0.000 0.975 26 Q CA 1.556 57.294 55.803 -0.108 0.000 0.836 26 Q CB -0.092 28.593 28.738 -0.087 0.000 0.896 26 Q HN 0.315 nan 8.270 nan 0.000 0.428 27 D N 0.476 120.811 120.400 -0.108 0.000 2.123 27 D HA -0.168 4.472 4.640 0.001 0.000 0.196 27 D C 1.838 178.085 176.300 -0.089 0.000 0.992 27 D CA 1.160 55.101 54.000 -0.099 0.000 0.833 27 D CB -0.167 40.565 40.800 -0.114 0.000 0.954 27 D HN 0.341 nan 8.370 nan 0.000 0.455 28 I N 0.273 120.794 120.570 -0.082 0.000 2.202 28 I HA -0.216 3.954 4.170 0.001 0.000 0.242 28 I C 2.369 178.375 176.117 -0.185 0.000 1.091 28 I CA 0.706 61.963 61.300 -0.072 0.000 1.368 28 I CB -0.096 37.891 38.000 -0.023 0.000 1.058 28 I HN -0.013 nan 8.210 nan 0.000 0.410 29 L N 0.150 121.197 121.223 -0.294 0.000 2.083 29 L HA -0.207 4.134 4.340 0.001 0.000 0.209 29 L C 2.480 178.923 176.870 -0.712 0.000 1.083 29 L CA 1.402 55.852 54.840 -0.650 0.000 0.752 29 L CB -0.419 41.260 42.059 -0.633 0.000 0.899 29 L HN 0.265 nan 8.230 nan 0.000 0.433 30 I N -0.559 119.822 120.570 -0.315 0.000 2.286 30 I HA -0.249 3.922 4.170 0.001 0.000 0.245 30 I C 2.790 178.851 176.117 -0.092 0.000 1.104 30 I CA 0.660 61.883 61.300 -0.128 0.000 1.397 30 I CB -0.207 37.747 38.000 -0.077 0.000 1.072 30 I HN 0.218 nan 8.210 nan 0.000 0.417 31 R N 1.543 121.980 120.500 -0.105 0.000 2.073 31 R HA -0.198 4.143 4.340 0.001 0.000 0.234 31 R C 2.122 178.387 176.300 -0.058 0.000 1.134 31 R CA 1.733 57.795 56.100 -0.064 0.000 0.952 31 R CB -1.051 29.239 30.300 -0.018 0.000 0.850 31 R HN 0.246 nan 8.270 nan 0.000 0.433 32 L N -0.227 120.933 121.223 -0.106 0.000 1.989 32 L HA -0.086 4.254 4.340 0.001 0.000 0.211 32 L C 1.934 178.861 176.870 0.094 0.000 1.071 32 L CA 1.864 56.689 54.840 -0.025 0.000 0.749 32 L CB -0.762 41.196 42.059 -0.169 0.000 0.890 32 L HN 0.146 nan 8.230 nan 0.000 0.431 33 F N 0.028 119.969 119.950 -0.015 0.000 2.234 33 F HA -0.096 4.431 4.527 0.001 0.000 0.299 33 F C 2.405 178.161 175.800 -0.074 0.000 1.087 33 F CA 0.902 58.880 58.000 -0.037 0.000 1.340 33 F CB -0.969 37.986 39.000 -0.075 0.000 1.031 33 F HN 0.106 nan 8.300 nan 0.000 0.500 34 K N -0.263 120.196 120.400 0.099 0.000 2.076 34 K HA -0.024 4.297 4.320 0.001 0.000 0.204 34 K C 2.224 178.751 176.600 -0.121 0.000 1.051 34 K CA 1.230 57.507 56.287 -0.017 0.000 0.949 34 K CB -0.519 31.961 32.500 -0.033 0.000 0.726 34 K HN 0.128 nan 8.250 nan 0.000 0.443 35 S N 0.151 115.736 115.700 -0.192 0.000 2.383 35 S HA -0.079 4.391 4.470 0.001 0.000 0.227 35 S C 0.565 174.653 174.600 -0.854 0.000 1.026 35 S CA 0.917 58.838 58.200 -0.465 0.000 0.981 35 S CB -0.078 62.849 63.200 -0.455 0.000 0.818 35 S HN 0.313 nan 8.310 nan 0.000 0.472 36 H N -0.273 118.696 119.070 -0.167 0.000 2.569 36 H HA 0.260 4.815 4.556 -0.001 0.000 0.247 36 H C -2.371 172.913 175.328 -0.073 0.000 1.346 36 H CA -1.775 54.135 56.048 -0.230 0.000 1.502 36 H CB 1.013 30.496 29.762 -0.464 0.000 1.512 36 H HN 0.144 nan 8.280 nan 0.000 0.502 37 P HA -0.183 nan 4.420 nan 0.000 0.219 37 P C 1.745 179.065 177.300 0.033 0.000 1.146 37 P CA 1.061 64.167 63.100 0.010 0.000 0.808 37 P CB 0.432 32.120 31.700 -0.020 0.000 0.779 38 E N 0.137 120.363 120.200 0.044 0.000 2.204 38 E HA -0.181 4.170 4.350 0.001 0.000 0.195 38 E C 1.434 178.057 176.600 0.037 0.000 0.990 38 E CA 2.059 58.503 56.400 0.073 0.000 0.821 38 E CB -1.624 28.163 29.700 0.145 0.000 0.750 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N -0.178 114.359 114.554 -0.029 0.000 2.821 39 T HA -0.133 4.217 4.350 0.001 0.000 0.267 39 T C 1.998 176.891 174.700 0.321 0.000 1.046 39 T CA 1.047 63.176 62.100 0.048 0.000 1.139 39 T CB -0.435 68.550 68.868 0.194 0.000 0.871 39 T HN 0.132 nan 8.240 nan 0.000 0.454 40 L N 1.464 122.772 121.223 0.141 0.000 2.131 40 L HA 0.097 4.437 4.340 0.001 0.000 0.210 40 L C 2.392 179.295 176.870 0.055 0.000 1.092 40 L CA 1.717 56.445 54.840 -0.186 0.000 0.759 40 L CB -0.953 40.824 42.059 -0.470 0.000 0.903 40 L HN 0.179 nan 8.230 nan 0.000 0.435 41 E N -0.558 119.688 120.200 0.076 0.000 2.338 41 E HA -0.147 4.203 4.350 0.001 0.000 0.197 41 E C 1.852 178.503 176.600 0.085 0.000 1.007 41 E CA 0.598 57.045 56.400 0.078 0.000 0.849 41 E CB -0.046 29.701 29.700 0.078 0.000 0.774 41 E HN 0.255 nan 8.360 nan 0.000 0.506 42 K N -0.429 120.025 120.400 0.091 0.000 2.365 42 K HA -0.033 4.287 4.320 0.001 0.000 0.199 42 K C -0.252 176.188 176.600 -0.266 0.000 1.045 42 K CA 0.372 56.613 56.287 -0.077 0.000 0.962 42 K CB -0.070 32.348 32.500 -0.136 0.000 0.759 42 K HN 0.124 nan 8.250 nan 0.000 0.469 43 F N 1.369 121.340 119.950 0.036 0.000 2.308 43 F HA 0.160 4.686 4.527 -0.000 0.000 0.370 43 F C 1.157 176.898 175.800 -0.098 0.000 1.100 43 F CA -0.786 57.186 58.000 -0.046 0.000 1.108 43 F CB 1.119 40.153 39.000 0.058 0.000 1.293 43 F HN -0.169 nan 8.300 nan 0.000 0.478 44 D N 1.947 122.352 120.400 0.008 0.000 2.149 44 D HA -0.182 4.458 4.640 0.001 0.000 0.198 44 D C 2.263 178.542 176.300 -0.035 0.000 0.990 44 D CA 1.255 55.249 54.000 -0.008 0.000 0.839 44 D CB 0.017 40.800 40.800 -0.030 0.000 0.948 44 D HN 0.552 nan 8.370 nan 0.000 0.460 45 R N -0.276 120.114 120.500 -0.182 0.000 2.235 45 R HA -0.048 4.292 4.340 0.001 0.000 0.213 45 R C 1.057 177.196 176.300 -0.268 0.000 1.059 45 R CA 0.850 56.762 56.100 -0.314 0.000 0.997 45 R CB -0.313 29.642 30.300 -0.575 0.000 0.884 45 R HN 0.142 nan 8.270 nan 0.000 0.462 46 F N 0.907 120.907 119.950 0.083 0.000 2.706 46 F HA 0.393 4.920 4.527 0.001 0.000 0.308 46 F C 1.576 177.243 175.800 -0.221 0.000 1.095 46 F CA -0.855 57.072 58.000 -0.122 0.000 1.244 46 F CB 0.243 39.074 39.000 -0.281 0.000 1.063 46 F HN -0.179 nan 8.300 nan 0.000 0.582 47 K N 0.569 121.021 120.400 0.087 0.000 2.286 47 K HA -0.187 4.134 4.320 0.001 0.000 0.203 47 K C 1.766 178.375 176.600 0.014 0.000 1.045 47 K CA 1.470 57.773 56.287 0.027 0.000 0.935 47 K CB -0.469 32.066 32.500 0.060 0.000 0.737 47 K HN 0.494 nan 8.250 nan 0.000 0.460 48 H N -0.179 118.901 119.070 0.017 0.000 2.555 48 H HA 0.082 4.639 4.556 0.001 0.000 0.269 48 H C 0.377 175.710 175.328 0.008 0.000 0.988 48 H CA 0.037 56.092 56.048 0.012 0.000 1.178 48 H CB -0.396 29.376 29.762 0.018 0.000 1.373 48 H HN 0.035 nan 8.280 nan 0.000 0.588 49 L N 2.017 122.986 121.223 -0.423 0.000 2.281 49 L HA 0.157 4.497 4.340 0.001 0.000 0.285 49 L C 0.988 177.762 176.870 -0.160 0.000 1.074 49 L CA -0.331 54.311 54.840 -0.330 0.000 0.817 49 L CB 1.375 43.215 42.059 -0.365 0.000 1.168 49 L HN 0.022 nan 8.230 nan 0.000 0.434 50 K N 0.967 121.315 120.400 -0.087 0.000 2.306 50 K HA 0.153 4.473 4.320 0.001 0.000 0.200 50 K C 0.752 177.326 176.600 -0.044 0.000 1.083 50 K CA 0.534 56.791 56.287 -0.051 0.000 0.959 50 K CB 0.792 33.280 32.500 -0.020 0.000 0.994 50 K HN 0.730 nan 8.250 nan 0.000 0.492 51 T N -1.876 112.655 114.554 -0.039 0.000 2.940 51 T HA 0.252 4.602 4.350 0.001 0.000 0.288 51 T C 1.083 175.764 174.700 -0.032 0.000 1.045 51 T CA -0.724 61.358 62.100 -0.030 0.000 1.018 51 T CB 2.591 71.447 68.868 -0.020 0.000 1.151 51 T HN 0.099 nan 8.240 nan 0.000 0.529 52 E N 0.488 120.672 120.200 -0.026 0.000 2.077 52 E HA -0.138 4.212 4.350 0.001 0.000 0.193 52 E C 2.244 178.827 176.600 -0.027 0.000 0.989 52 E CA 1.332 57.718 56.400 -0.025 0.000 0.800 52 E CB -0.588 29.098 29.700 -0.024 0.000 0.746 52 E HN 0.773 nan 8.360 nan 0.000 0.452 53 A N 1.022 123.828 122.820 -0.023 0.000 1.908 53 A HA -0.252 4.069 4.320 0.001 0.000 0.218 53 A C 1.946 179.520 177.584 -0.018 0.000 1.181 53 A CA 1.828 53.853 52.037 -0.020 0.000 0.627 53 A CB -0.582 18.410 19.000 -0.014 0.000 0.818 53 A HN 0.372 nan 8.150 nan 0.000 0.445 54 E N -0.837 119.351 120.200 -0.019 0.000 2.110 54 E HA -0.161 4.189 4.350 0.001 0.000 0.193 54 E C 2.083 178.663 176.600 -0.033 0.000 0.988 54 E CA 1.347 57.738 56.400 -0.016 0.000 0.804 54 E CB -0.238 29.450 29.700 -0.020 0.000 0.745 54 E HN 0.667 nan 8.360 nan 0.000 0.458 55 M N 0.403 119.973 119.600 -0.049 0.000 2.099 55 M HA -0.159 4.322 4.480 0.001 0.000 0.262 55 M C 2.113 178.379 176.300 -0.056 0.000 1.067 55 M CA 1.414 56.675 55.300 -0.065 0.000 1.124 55 M CB -0.094 32.480 32.600 -0.042 0.000 1.353 55 M HN -0.087 nan 8.290 nan 0.000 0.410 56 K N 0.083 120.457 120.400 -0.043 0.000 2.211 56 K HA -0.102 4.218 4.320 0.001 0.000 0.204 56 K C 1.746 178.330 176.600 -0.027 0.000 1.047 56 K CA 1.322 57.585 56.287 -0.040 0.000 0.935 56 K CB -0.129 32.349 32.500 -0.036 0.000 0.728 56 K HN 0.310 nan 8.250 nan 0.000 0.452 57 A N 0.530 123.341 122.820 -0.015 0.000 2.195 57 A HA 0.029 4.349 4.320 0.001 0.000 0.210 57 A C 0.967 178.562 177.584 0.017 0.000 1.165 57 A CA -0.021 52.017 52.037 0.001 0.000 0.806 57 A CB 0.233 19.238 19.000 0.009 0.000 0.847 57 A HN 0.129 nan 8.150 nan 0.000 0.482 58 S N 0.205 115.915 115.700 0.016 0.000 2.465 58 S HA 0.166 4.636 4.470 0.001 0.000 0.280 58 S C 0.962 175.593 174.600 0.051 0.000 1.232 58 S CA -0.077 58.155 58.200 0.054 0.000 1.066 58 S CB 0.722 63.954 63.200 0.053 0.000 0.929 58 S HN 0.446 nan 8.310 nan 0.000 0.494 59 E N 3.829 124.071 120.200 0.070 0.000 2.150 59 E HA -0.100 4.251 4.350 0.001 0.000 0.193 59 E C 1.284 177.946 176.600 0.103 0.000 0.985 59 E CA 1.536 57.976 56.400 0.066 0.000 0.814 59 E CB -0.088 29.648 29.700 0.059 0.000 0.752 59 E HN 0.821 nan 8.360 nan 0.000 0.466 60 D N -1.036 119.460 120.400 0.160 0.000 2.149 60 D HA -0.120 4.521 4.640 0.001 0.000 0.201 60 D C 1.755 178.252 176.300 0.327 0.000 0.972 60 D CA 0.574 54.720 54.000 0.243 0.000 0.835 60 D CB -0.086 40.883 40.800 0.282 0.000 0.966 60 D HN 0.226 nan 8.370 nan 0.000 0.476 61 L N 1.273 122.614 121.223 0.196 0.000 2.012 61 L HA -0.113 4.228 4.340 0.001 0.000 0.210 61 L C 2.080 178.929 176.870 -0.035 0.000 1.073 61 L CA 1.898 56.639 54.840 -0.164 0.000 0.748 61 L CB -0.855 40.975 42.059 -0.383 0.000 0.891 61 L HN -0.041 nan 8.230 nan 0.000 0.431 62 K N -0.464 119.935 120.400 -0.002 0.000 2.103 62 K HA -0.279 4.041 4.320 0.001 0.000 0.207 62 K C 2.293 178.921 176.600 0.047 0.000 1.048 62 K CA 1.810 58.098 56.287 0.002 0.000 0.930 62 K CB -0.081 32.420 32.500 0.002 0.000 0.716 62 K HN 0.261 nan 8.250 nan 0.000 0.444 63 K N -0.277 120.181 120.400 0.098 0.000 2.063 63 K HA -0.225 4.096 4.320 0.001 0.000 0.208 63 K C 2.119 178.814 176.600 0.157 0.000 1.048 63 K CA 1.865 58.225 56.287 0.122 0.000 0.928 63 K CB -0.232 32.358 32.500 0.149 0.000 0.713 63 K HN 0.248 nan 8.250 nan 0.000 0.442 64 H N -0.785 118.366 119.070 0.135 0.000 2.428 64 H HA 0.075 4.631 4.556 0.000 0.000 0.296 64 H C 1.760 177.143 175.328 0.092 0.000 1.062 64 H CA 1.711 57.859 56.048 0.166 0.000 1.350 64 H CB -0.396 29.555 29.762 0.315 0.000 1.403 64 H HN 0.337 nan 8.280 nan 0.000 0.533 65 G N -0.136 108.678 108.800 0.023 0.000 2.476 65 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 65 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 65 G C 1.814 176.688 174.900 -0.043 0.000 1.164 65 G CA 1.324 46.395 45.100 -0.049 0.000 0.768 65 G HN 0.369 nan 8.290 nan 0.000 0.560 66 V N 0.894 120.799 119.914 -0.014 0.000 2.343 66 V HA -0.201 3.920 4.120 0.001 0.000 0.247 66 V C 3.145 179.234 176.094 -0.008 0.000 1.051 66 V CA 2.361 64.659 62.300 -0.003 0.000 1.036 66 V CB -1.030 30.802 31.823 0.014 0.000 0.654 66 V HN 0.398 nan 8.190 nan 0.000 0.451 67 T N 0.051 114.583 114.554 -0.036 0.000 2.684 67 T HA -0.194 4.156 4.350 0.001 0.000 0.267 67 T C 1.929 176.590 174.700 -0.065 0.000 1.036 67 T CA 1.839 63.910 62.100 -0.049 0.000 1.148 67 T CB -0.275 68.543 68.868 -0.084 0.000 0.863 67 T HN 0.289 nan 8.240 nan 0.000 0.436 68 V N 1.329 121.160 119.914 -0.138 0.000 2.307 68 V HA -0.069 4.051 4.120 0.001 0.000 0.245 68 V C 2.475 178.582 176.094 0.022 0.000 1.045 68 V CA 1.424 63.686 62.300 -0.062 0.000 1.024 68 V CB -0.586 31.194 31.823 -0.072 0.000 0.651 68 V HN 0.447 nan 8.190 nan 0.000 0.449 69 L N -0.416 120.841 121.223 0.057 0.000 2.201 69 L HA -0.127 4.214 4.340 0.001 0.000 0.212 69 L C 2.508 179.511 176.870 0.222 0.000 1.105 69 L CA 1.473 56.423 54.840 0.184 0.000 0.775 69 L CB -0.839 41.294 42.059 0.123 0.000 0.913 69 L HN 0.382 nan 8.230 nan 0.000 0.440 70 T N -0.155 114.465 114.554 0.110 0.000 2.857 70 T HA -0.056 4.294 4.350 0.001 0.000 0.266 70 T C 2.001 176.739 174.700 0.064 0.000 1.048 70 T CA 1.192 63.351 62.100 0.098 0.000 1.139 70 T CB 0.015 68.919 68.868 0.059 0.000 0.874 70 T HN 0.426 nan 8.240 nan 0.000 0.455 71 A N 1.004 123.847 122.820 0.038 0.000 1.929 71 A HA 0.102 4.423 4.320 0.001 0.000 0.216 71 A C 2.171 179.719 177.584 -0.059 0.000 1.176 71 A CA 0.871 52.916 52.037 0.013 0.000 0.628 71 A CB -0.634 18.389 19.000 0.039 0.000 0.816 71 A HN 0.385 nan 8.150 nan 0.000 0.444 72 L N 0.152 121.313 121.223 -0.103 0.000 2.027 72 L HA 0.017 4.357 4.340 0.001 0.000 0.206 72 L C 2.411 179.020 176.870 -0.435 0.000 1.074 72 L CA 2.241 56.890 54.840 -0.319 0.000 0.745 72 L CB -1.055 40.807 42.059 -0.328 0.000 0.898 72 L HN 0.300 nan 8.230 nan 0.000 0.433 73 G N -1.131 107.509 108.800 -0.267 0.000 2.422 73 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 73 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 73 G C 1.595 176.363 174.900 -0.220 0.000 1.146 73 G CA 0.760 45.645 45.100 -0.359 0.000 0.769 73 G HN 0.619 nan 8.290 nan 0.000 0.547 74 A N 0.381 123.142 122.820 -0.098 0.000 1.972 74 A HA 0.093 4.413 4.320 0.001 0.000 0.219 74 A C 2.356 179.887 177.584 -0.089 0.000 1.169 74 A CA 1.192 53.191 52.037 -0.063 0.000 0.635 74 A CB -0.249 18.741 19.000 -0.017 0.000 0.810 74 A HN 0.408 nan 8.150 nan 0.000 0.446 75 I N -0.740 119.747 120.570 -0.137 0.000 2.339 75 I HA -0.147 4.024 4.170 0.001 0.000 0.245 75 I C 2.256 178.293 176.117 -0.133 0.000 1.096 75 I CA 0.680 61.917 61.300 -0.105 0.000 1.408 75 I CB -0.276 37.633 38.000 -0.152 0.000 1.092 75 I HN 0.236 nan 8.210 nan 0.000 0.423 76 L N 0.659 121.721 121.223 -0.268 0.000 2.079 76 L HA -0.230 4.110 4.340 0.001 0.000 0.210 76 L C 2.126 178.860 176.870 -0.226 0.000 1.081 76 L CA 1.527 56.232 54.840 -0.225 0.000 0.752 76 L CB -0.550 41.233 42.059 -0.459 0.000 0.896 76 L HN 0.201 nan 8.230 nan 0.000 0.433 77 K N -0.365 119.908 120.400 -0.212 0.000 2.555 77 K HA -0.070 4.251 4.320 0.001 0.000 0.193 77 K C 1.509 177.994 176.600 -0.192 0.000 1.032 77 K CA 0.323 56.511 56.287 -0.166 0.000 1.004 77 K CB 0.190 32.632 32.500 -0.096 0.000 0.804 77 K HN 0.093 nan 8.250 nan 0.000 0.496 78 K N 0.604 120.881 120.400 -0.205 0.000 2.379 78 K HA 0.051 4.371 4.320 0.001 0.000 0.194 78 K C -0.122 176.280 176.600 -0.329 0.000 1.031 78 K CA 0.243 56.428 56.287 -0.170 0.000 1.037 78 K CB 0.280 32.751 32.500 -0.047 0.000 0.824 78 K HN 0.017 nan 8.250 nan 0.000 0.516 79 K N 0.377 120.343 120.400 -0.724 0.000 3.451 79 K HA -0.257 4.063 4.320 0.001 0.000 0.273 79 K C 0.709 176.728 176.600 -0.967 0.000 0.944 79 K CA 0.286 55.579 56.287 -1.657 0.000 0.734 79 K CB -1.903 29.758 32.500 -1.398 0.000 1.437 79 K HN 0.492 nan 8.250 nan 0.000 0.454 80 G N -0.221 108.253 108.800 -0.543 0.000 2.299 80 G HA2 -0.347 3.614 3.960 0.001 0.000 0.237 80 G HA3 -0.347 3.614 3.960 0.001 0.000 0.237 80 G C -0.008 174.394 174.900 -0.829 0.000 1.027 80 G CA 0.426 45.248 45.100 -0.463 0.000 0.619 80 G HN 0.611 nan 8.290 nan 0.000 0.513 81 H N 1.578 120.419 119.070 -0.381 0.000 2.768 81 H HA 0.410 4.967 4.556 0.002 0.000 0.228 81 H C 1.374 176.596 175.328 -0.176 0.000 1.812 81 H CA 0.582 56.465 56.048 -0.274 0.000 1.273 81 H CB -0.666 28.989 29.762 -0.179 0.000 1.631 81 H HN 0.790 nan 8.280 nan 0.000 0.526 82 H N -1.104 117.964 119.070 -0.004 0.000 2.487 82 H HA 0.184 4.740 4.556 -0.000 0.000 0.290 82 H C 0.385 175.728 175.328 0.024 0.000 1.081 82 H CA -0.143 55.910 56.048 0.007 0.000 1.116 82 H CB 0.478 30.245 29.762 0.009 0.000 1.560 82 H HN 0.288 nan 8.280 nan 0.000 0.548 83 E N 2.268 122.569 120.200 0.169 0.000 2.038 83 E HA -0.143 4.207 4.350 0.001 0.000 0.195 83 E C 2.465 179.129 176.600 0.107 0.000 1.000 83 E CA 1.831 58.315 56.400 0.141 0.000 0.803 83 E CB -0.154 29.588 29.700 0.071 0.000 0.750 83 E HN 0.611 nan 8.360 nan 0.000 0.448 84 A N 0.585 123.454 122.820 0.082 0.000 2.015 84 A HA -0.183 4.138 4.320 0.001 0.000 0.219 84 A C 1.825 179.449 177.584 0.066 0.000 1.163 84 A CA 1.568 53.642 52.037 0.061 0.000 0.646 84 A CB -0.337 18.691 19.000 0.045 0.000 0.806 84 A HN 0.111 nan 8.150 nan 0.000 0.448 85 E N -0.671 119.578 120.200 0.081 0.000 2.112 85 E HA 0.020 4.371 4.350 0.001 0.000 0.190 85 E C 1.843 178.486 176.600 0.070 0.000 0.979 85 E CA 0.721 57.163 56.400 0.071 0.000 0.814 85 E CB -0.241 29.500 29.700 0.068 0.000 0.762 85 E HN 0.552 nan 8.360 nan 0.000 0.460 86 L N 0.656 121.923 121.223 0.074 0.000 2.270 86 L HA 0.011 4.351 4.340 0.001 0.000 0.210 86 L C 2.123 179.015 176.870 0.037 0.000 1.104 86 L CA 1.089 55.950 54.840 0.034 0.000 0.804 86 L CB 0.023 42.065 42.059 -0.029 0.000 0.937 86 L HN -0.017 nan 8.230 nan 0.000 0.450 87 K N -0.106 120.326 120.400 0.053 0.000 2.155 87 K HA -0.075 4.245 4.320 0.001 0.000 0.203 87 K C -0.790 175.836 176.600 0.044 0.000 1.052 87 K CA 1.073 57.386 56.287 0.045 0.000 0.948 87 K CB -0.648 31.879 32.500 0.045 0.000 0.728 87 K HN 0.275 nan 8.250 nan 0.000 0.448 88 P HA -0.103 nan 4.420 nan 0.000 0.218 88 P C 1.287 178.645 177.300 0.097 0.000 1.152 88 P CA 0.634 63.770 63.100 0.061 0.000 0.826 88 P CB 0.083 31.822 31.700 0.065 0.000 0.790 89 L N -0.027 121.265 121.223 0.115 0.000 1.994 89 L HA -0.125 4.215 4.340 0.001 0.000 0.208 89 L C 2.354 179.336 176.870 0.186 0.000 1.071 89 L CA 2.099 57.043 54.840 0.173 0.000 0.745 89 L CB -1.559 40.555 42.059 0.092 0.000 0.892 89 L HN -0.117 nan 8.230 nan 0.000 0.431 90 A N -1.392 121.482 122.820 0.091 0.000 1.883 90 A HA -0.296 4.024 4.320 0.001 0.000 0.217 90 A C 2.195 179.807 177.584 0.047 0.000 1.186 90 A CA 1.954 54.073 52.037 0.136 0.000 0.624 90 A CB -0.665 18.401 19.000 0.111 0.000 0.822 90 A HN 0.608 nan 8.150 nan 0.000 0.444 91 Q N -0.054 119.743 119.800 -0.006 0.000 2.077 91 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 91 Q C 2.558 178.457 176.000 -0.168 0.000 0.989 91 Q CA 2.392 58.134 55.803 -0.102 0.000 0.853 91 Q CB -0.296 28.409 28.738 -0.055 0.000 0.907 91 Q HN 0.881 nan 8.270 nan 0.000 0.418 92 S N -0.467 115.193 115.700 -0.068 0.000 2.368 92 S HA -0.172 4.299 4.470 0.001 0.000 0.224 92 S C 1.557 175.951 174.600 -0.344 0.000 1.029 92 S CA 1.292 59.368 58.200 -0.207 0.000 0.988 92 S CB -0.416 62.753 63.200 -0.052 0.000 0.838 92 S HN 0.417 nan 8.310 nan 0.000 0.462 93 H N 1.564 120.584 119.070 -0.084 0.000 2.495 93 H HA 0.440 4.997 4.556 0.001 0.000 0.287 93 H C 2.354 177.560 175.328 -0.203 0.000 1.033 93 H CA 0.946 57.011 56.048 0.029 0.000 1.307 93 H CB -0.419 29.475 29.762 0.219 0.000 1.401 93 H HN 0.587 nan 8.280 nan 0.000 0.555 94 A N -0.075 122.471 122.820 -0.458 0.000 1.855 94 A HA -0.130 4.190 4.320 0.001 0.000 0.213 94 A C 2.434 179.356 177.584 -1.103 0.000 1.195 94 A CA 1.970 53.330 52.037 -1.128 0.000 0.610 94 A CB -0.773 17.244 19.000 -1.639 0.000 0.837 94 A HN 0.530 nan 8.150 nan 0.000 0.444 95 T N -4.062 109.987 114.554 -0.841 0.000 3.031 95 T HA 0.143 4.494 4.350 0.001 0.000 0.254 95 T C 1.862 176.345 174.700 -0.362 0.000 1.060 95 T CA 1.131 62.864 62.100 -0.612 0.000 1.135 95 T CB 0.076 68.709 68.868 -0.392 0.000 0.896 95 T HN 0.263 nan 8.240 nan 0.000 0.472 96 K N -0.165 119.965 120.400 -0.450 0.000 2.108 96 K HA 0.066 4.386 4.320 0.001 0.000 0.204 96 K C 2.242 178.577 176.600 -0.442 0.000 1.036 96 K CA 0.663 56.673 56.287 -0.463 0.000 0.965 96 K CB -0.057 32.060 32.500 -0.638 0.000 0.804 96 K HN 0.392 nan 8.250 nan 0.000 0.454 97 H N 1.304 120.244 119.070 -0.217 0.000 2.512 97 H HA 0.106 4.662 4.556 0.000 0.000 0.279 97 H C 0.008 175.252 175.328 -0.139 0.000 0.999 97 H CA 0.542 56.463 56.048 -0.212 0.000 1.283 97 H CB 0.305 29.868 29.762 -0.332 0.000 1.421 97 H HN 0.085 nan 8.280 nan 0.000 0.554 98 K N 0.362 120.703 120.400 -0.098 0.000 3.353 98 K HA -0.125 4.196 4.320 0.001 0.000 0.272 98 K C -0.793 175.818 176.600 0.018 0.000 1.071 98 K CA 0.202 56.457 56.287 -0.053 0.000 0.789 98 K CB -2.012 30.484 32.500 -0.006 0.000 1.325 98 K HN 0.192 nan 8.250 nan 0.000 0.464 99 I N 2.259 122.875 120.570 0.077 0.000 2.304 99 I HA 0.222 4.393 4.170 0.001 0.000 0.291 99 I C -1.457 174.718 176.117 0.097 0.000 1.018 99 I CA -2.860 58.522 61.300 0.137 0.000 1.260 99 I CB 0.485 38.679 38.000 0.323 0.000 1.390 99 I HN -0.007 nan 8.210 nan 0.000 0.475 100 P HA 0.151 nan 4.420 nan 0.000 0.272 100 P C 1.162 178.342 177.300 -0.199 0.000 1.223 100 P CA -0.368 62.625 63.100 -0.178 0.000 0.784 100 P CB 1.360 32.809 31.700 -0.419 0.000 0.923 101 I N 1.038 121.481 120.570 -0.211 0.000 2.423 101 I HA -0.222 3.949 4.170 0.001 0.000 0.254 101 I C 2.132 178.083 176.117 -0.277 0.000 1.151 101 I CA 1.698 62.800 61.300 -0.331 0.000 1.421 101 I CB -1.322 36.465 38.000 -0.356 0.000 1.079 101 I HN 0.464 nan 8.210 nan 0.000 0.431 102 K N 0.755 120.975 120.400 -0.300 0.000 2.147 102 K HA -0.196 4.124 4.320 0.001 0.000 0.205 102 K C 2.040 178.252 176.600 -0.646 0.000 1.049 102 K CA 1.427 57.462 56.287 -0.419 0.000 0.936 102 K CB -0.273 32.018 32.500 -0.349 0.000 0.722 102 K HN 0.140 nan 8.250 nan 0.000 0.446 103 Y N 0.502 120.492 120.300 -0.516 0.000 2.352 103 Y HA -0.020 4.529 4.550 -0.001 0.000 0.292 103 Y C 1.734 177.537 175.900 -0.163 0.000 1.136 103 Y CA 0.572 58.472 58.100 -0.334 0.000 1.227 103 Y CB -0.386 38.100 38.460 0.043 0.000 0.991 103 Y HN 0.011 nan 8.280 nan 0.000 0.545 104 L N -0.486 120.734 121.223 -0.005 0.000 2.240 104 L HA -0.121 4.219 4.340 0.001 0.000 0.211 104 L C 2.370 179.247 176.870 0.011 0.000 1.106 104 L CA 1.095 55.953 54.840 0.029 0.000 0.793 104 L CB -0.370 41.650 42.059 -0.065 0.000 0.927 104 L HN 0.160 nan 8.230 nan 0.000 0.446 105 E N 0.486 120.619 120.200 -0.112 0.000 2.072 105 E HA -0.205 4.145 4.350 0.001 0.000 0.191 105 E C 2.191 178.828 176.600 0.060 0.000 0.985 105 E CA 1.195 57.558 56.400 -0.062 0.000 0.801 105 E CB 0.044 29.656 29.700 -0.147 0.000 0.750 105 E HN 0.279 nan 8.360 nan 0.000 0.452 106 F N 1.203 121.137 119.950 -0.028 0.000 2.046 106 F HA -0.189 4.336 4.527 -0.003 0.000 0.297 106 F C 2.478 178.282 175.800 0.006 0.000 1.123 106 F CA 0.895 58.815 58.000 -0.133 0.000 1.199 106 F CB -1.054 37.729 39.000 -0.363 0.000 0.972 106 F HN 0.115 nan 8.300 nan 0.000 0.474 107 I N -0.708 120.009 120.570 0.245 0.000 2.454 107 I HA -0.269 3.901 4.170 0.001 0.000 0.254 107 I C 2.173 178.385 176.117 0.158 0.000 1.156 107 I CA 0.918 62.328 61.300 0.184 0.000 1.433 107 I CB -0.214 37.892 38.000 0.177 0.000 1.082 107 I HN 0.028 nan 8.210 nan 0.000 0.432 108 S N 0.720 116.515 115.700 0.158 0.000 2.382 108 S HA -0.149 4.321 4.470 0.001 0.000 0.228 108 S C 1.741 176.436 174.600 0.158 0.000 1.027 108 S CA 1.181 59.467 58.200 0.145 0.000 0.991 108 S CB -0.203 63.077 63.200 0.134 0.000 0.823 108 S HN 0.494 nan 8.310 nan 0.000 0.469 109 E N 1.691 121.994 120.200 0.173 0.000 2.208 109 E HA 0.071 4.421 4.350 0.001 0.000 0.193 109 E C 2.213 178.929 176.600 0.194 0.000 0.988 109 E CA 0.882 57.392 56.400 0.183 0.000 0.828 109 E CB -0.538 29.276 29.700 0.189 0.000 0.763 109 E HN 0.505 nan 8.360 nan 0.000 0.478 110 A N 1.397 124.322 122.820 0.175 0.000 1.898 110 A HA -0.098 4.222 4.320 0.001 0.000 0.216 110 A C 2.333 180.014 177.584 0.161 0.000 1.181 110 A CA 0.896 53.027 52.037 0.156 0.000 0.620 110 A CB -0.601 18.459 19.000 0.100 0.000 0.819 110 A HN 0.159 nan 8.150 nan 0.000 0.442 111 I N -0.407 120.249 120.570 0.143 0.000 2.226 111 I HA -0.260 3.911 4.170 0.001 0.000 0.245 111 I C 2.243 178.442 176.117 0.136 0.000 1.100 111 I CA 1.366 62.746 61.300 0.133 0.000 1.374 111 I CB -0.333 37.753 38.000 0.143 0.000 1.057 111 I HN 0.285 nan 8.210 nan 0.000 0.413 112 I N -0.107 120.578 120.570 0.192 0.000 2.315 112 I HA -0.302 3.868 4.170 0.001 0.000 0.248 112 I C 2.625 178.893 176.117 0.252 0.000 1.117 112 I CA 1.253 62.711 61.300 0.262 0.000 1.404 112 I CB -0.448 37.739 38.000 0.312 0.000 1.071 112 I HN 0.260 nan 8.210 nan 0.000 0.419 113 H N 0.503 119.665 119.070 0.152 0.000 2.321 113 H HA -0.128 4.428 4.556 -0.001 0.000 0.300 113 H C 2.155 177.544 175.328 0.102 0.000 1.087 113 H CA 1.927 58.060 56.048 0.142 0.000 1.319 113 H CB -0.094 29.724 29.762 0.093 0.000 1.379 113 H HN 0.024 nan 8.280 nan 0.000 0.501 114 V N 0.653 120.579 119.914 0.019 0.000 2.358 114 V HA -0.222 3.898 4.120 0.001 0.000 0.246 114 V C 2.680 178.702 176.094 -0.120 0.000 1.047 114 V CA 1.609 63.866 62.300 -0.072 0.000 1.035 114 V CB -0.596 31.223 31.823 -0.007 0.000 0.658 114 V HN 0.421 nan 8.190 nan 0.000 0.452 115 L N -0.415 120.729 121.223 -0.131 0.000 2.079 115 L HA -0.253 4.087 4.340 0.001 0.000 0.210 115 L C 2.575 179.234 176.870 -0.351 0.000 1.081 115 L CA 2.151 56.805 54.840 -0.311 0.000 0.752 115 L CB -0.789 40.738 42.059 -0.887 0.000 0.896 115 L HN 0.474 nan 8.230 nan 0.000 0.433 116 H N -0.422 118.501 119.070 -0.245 0.000 2.395 116 H HA -0.083 4.476 4.556 0.005 0.000 0.299 116 H C 2.404 177.683 175.328 -0.082 0.000 1.070 116 H CA 1.606 57.669 56.048 0.026 0.000 1.356 116 H CB 0.182 30.025 29.762 0.135 0.000 1.401 116 H HN 0.105 nan 8.280 nan 0.000 0.524 117 S N -0.121 115.384 115.700 -0.325 0.000 2.383 117 S HA -0.054 4.417 4.470 0.001 0.000 0.227 117 S C 1.909 176.302 174.600 -0.345 0.000 1.026 117 S CA 1.222 59.224 58.200 -0.329 0.000 0.981 117 S CB 0.029 63.057 63.200 -0.286 0.000 0.818 117 S HN 0.472 nan 8.310 nan 0.000 0.472 118 R N -0.177 120.074 120.500 -0.415 0.000 2.265 118 R HA 0.174 4.515 4.340 0.001 0.000 0.194 118 R C -0.001 175.817 176.300 -0.802 0.000 0.931 118 R CA 0.482 56.193 56.100 -0.648 0.000 1.032 118 R CB 0.286 30.081 30.300 -0.841 0.000 0.980 118 R HN 0.430 nan 8.270 nan 0.000 0.497 119 H N -0.898 118.081 119.070 -0.152 0.000 2.825 119 H HA 0.194 4.750 4.556 -0.000 0.000 0.226 119 H C -2.231 173.081 175.328 -0.026 0.000 1.414 119 H CA -1.723 54.278 56.048 -0.079 0.000 1.198 119 H CB 1.114 30.836 29.762 -0.067 0.000 2.013 119 H HN -0.041 nan 8.280 nan 0.000 0.530 120 P HA -0.197 nan 4.420 nan 0.000 0.214 120 P C 2.028 179.392 177.300 0.107 0.000 1.172 120 P CA 2.077 65.168 63.100 -0.015 0.000 0.925 120 P CB -0.078 31.579 31.700 -0.072 0.000 0.793 121 G N -1.124 107.729 108.800 0.087 0.000 2.448 121 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 121 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 121 G C 1.107 176.092 174.900 0.142 0.000 1.127 121 G CA 0.859 46.016 45.100 0.096 0.000 0.766 121 G HN 0.227 nan 8.290 nan 0.000 0.552 122 D N -1.257 119.264 120.400 0.201 0.000 2.369 122 D HA 0.153 4.793 4.640 0.001 0.000 0.211 122 D C -0.504 176.010 176.300 0.356 0.000 1.077 122 D CA -0.287 53.864 54.000 0.252 0.000 0.842 122 D CB 0.353 41.307 40.800 0.256 0.000 0.947 122 D HN 0.213 nan 8.370 nan 0.000 0.509 123 F N 0.776 120.792 119.950 0.111 0.000 2.564 123 F HA 0.412 4.941 4.527 0.003 0.000 0.329 123 F C 0.793 176.682 175.800 0.148 0.000 1.458 123 F CA -0.788 57.290 58.000 0.130 0.000 1.117 123 F CB 0.460 39.554 39.000 0.158 0.000 1.383 123 F HN -0.223 nan 8.300 nan 0.000 0.571 124 G N 0.550 109.387 108.800 0.062 0.000 2.516 124 G HA2 0.363 4.323 3.960 0.001 0.000 0.276 124 G HA3 0.363 4.323 3.960 0.001 0.000 0.276 124 G C 1.074 175.885 174.900 -0.148 0.000 1.390 124 G CA 0.023 45.126 45.100 0.006 0.000 1.050 124 G HN 0.515 nan 8.290 nan 0.000 0.519 125 A N -0.326 122.429 122.820 -0.109 0.000 1.933 125 A HA -0.071 4.249 4.320 0.001 0.000 0.218 125 A C 2.061 179.542 177.584 -0.172 0.000 1.175 125 A CA 2.297 54.246 52.037 -0.148 0.000 0.628 125 A CB -0.582 18.366 19.000 -0.088 0.000 0.814 125 A HN 0.707 nan 8.150 nan 0.000 0.444 126 D N 0.682 121.003 120.400 -0.132 0.000 2.097 126 D HA -0.090 4.551 4.640 0.001 0.000 0.195 126 D C 1.908 178.112 176.300 -0.160 0.000 0.989 126 D CA 1.686 55.613 54.000 -0.121 0.000 0.827 126 D CB -0.890 39.863 40.800 -0.078 0.000 0.966 126 D HN 0.364 nan 8.370 nan 0.000 0.456 127 A N 0.637 123.341 122.820 -0.194 0.000 1.877 127 A HA -0.252 4.068 4.320 0.001 0.000 0.216 127 A C 2.351 179.635 177.584 -0.499 0.000 1.186 127 A CA 2.105 54.004 52.037 -0.231 0.000 0.620 127 A CB -1.035 17.892 19.000 -0.121 0.000 0.822 127 A HN 0.397 nan 8.150 nan 0.000 0.443 128 Q N -0.642 118.632 119.800 -0.876 0.000 2.135 128 Q HA -0.133 4.207 4.340 0.001 0.000 0.204 128 Q C 2.004 177.829 176.000 -0.292 0.000 0.981 128 Q CA 1.649 56.956 55.803 -0.826 0.000 0.856 128 Q CB -0.506 27.834 28.738 -0.665 0.000 0.902 128 Q HN 0.598 nan 8.270 nan 0.000 0.425 129 G N 0.044 108.709 108.800 -0.225 0.000 2.408 129 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 129 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 129 G C 1.397 176.222 174.900 -0.124 0.000 1.150 129 G CA 0.758 45.776 45.100 -0.136 0.000 0.776 129 G HN 0.482 nan 8.290 nan 0.000 0.542 130 A N 0.091 122.827 122.820 -0.139 0.000 1.929 130 A HA 0.158 4.478 4.320 0.001 0.000 0.216 130 A C 2.253 179.765 177.584 -0.120 0.000 1.176 130 A CA 1.933 53.879 52.037 -0.152 0.000 0.628 130 A CB -0.278 18.637 19.000 -0.142 0.000 0.816 130 A HN 0.367 nan 8.150 nan 0.000 0.444 131 M N 0.541 120.127 119.600 -0.023 0.000 2.175 131 M HA -0.089 4.391 4.480 0.001 0.000 0.264 131 M C 1.661 177.991 176.300 0.050 0.000 1.063 131 M CA 2.005 57.356 55.300 0.086 0.000 1.119 131 M CB -0.797 32.004 32.600 0.335 0.000 1.377 131 M HN 0.480 nan 8.290 nan 0.000 0.415 132 N N 0.117 118.835 118.700 0.030 0.000 2.043 132 N HA -0.180 4.560 4.740 0.001 0.000 0.193 132 N C 1.533 177.037 175.510 -0.011 0.000 1.037 132 N CA 1.875 54.939 53.050 0.023 0.000 0.851 132 N CB -0.114 38.376 38.487 0.005 0.000 1.027 132 N HN 0.398 nan 8.380 nan 0.000 0.422 133 K N -0.278 120.085 120.400 -0.062 0.000 2.074 133 K HA -0.130 4.191 4.320 0.001 0.000 0.209 133 K C 1.984 178.528 176.600 -0.093 0.000 1.048 133 K CA 1.313 57.545 56.287 -0.092 0.000 0.926 133 K CB -0.286 32.118 32.500 -0.161 0.000 0.713 133 K HN 0.310 nan 8.250 nan 0.000 0.444 134 A N 1.347 124.089 122.820 -0.130 0.000 1.898 134 A HA -0.108 4.213 4.320 0.001 0.000 0.216 134 A C 2.115 179.730 177.584 0.051 0.000 1.181 134 A CA 1.123 53.109 52.037 -0.085 0.000 0.620 134 A CB -0.530 18.408 19.000 -0.103 0.000 0.819 134 A HN 0.155 nan 8.150 nan 0.000 0.442 135 L N -0.762 120.485 121.223 0.040 0.000 2.141 135 L HA -0.174 4.167 4.340 0.001 0.000 0.209 135 L C 2.573 179.533 176.870 0.151 0.000 1.094 135 L CA 1.370 56.269 54.840 0.099 0.000 0.763 135 L CB -0.578 41.530 42.059 0.081 0.000 0.908 135 L HN 0.489 nan 8.230 nan 0.000 0.437 136 E N 0.074 120.322 120.200 0.079 0.000 2.047 136 E HA -0.250 4.100 4.350 0.001 0.000 0.191 136 E C 2.113 178.751 176.600 0.063 0.000 0.987 136 E CA 1.018 57.449 56.400 0.051 0.000 0.799 136 E CB -0.138 29.573 29.700 0.017 0.000 0.752 136 E HN 0.237 nan 8.360 nan 0.000 0.449 137 L N 0.896 122.174 121.223 0.092 0.000 2.012 137 L HA -0.202 4.138 4.340 0.001 0.000 0.210 137 L C 2.161 179.137 176.870 0.176 0.000 1.073 137 L CA 1.649 56.573 54.840 0.140 0.000 0.748 137 L CB -0.662 41.521 42.059 0.207 0.000 0.891 137 L HN 0.101 nan 8.230 nan 0.000 0.431 138 F N 0.244 120.196 119.950 0.003 0.000 2.126 138 F HA -0.219 4.307 4.527 -0.002 0.000 0.299 138 F C 2.677 178.410 175.800 -0.112 0.000 1.096 138 F CA 1.993 59.928 58.000 -0.108 0.000 1.255 138 F CB -0.381 38.548 39.000 -0.119 0.000 0.997 138 F HN 0.055 nan 8.300 nan 0.000 0.479 139 R N 0.543 120.974 120.500 -0.114 0.000 2.115 139 R HA -0.136 4.204 4.340 0.001 0.000 0.226 139 R C 2.411 178.575 176.300 -0.227 0.000 1.100 139 R CA 1.408 57.349 56.100 -0.265 0.000 0.980 139 R CB -0.260 29.984 30.300 -0.094 0.000 0.875 139 R HN 0.370 nan 8.270 nan 0.000 0.445 140 K N 0.126 120.461 120.400 -0.109 0.000 2.155 140 K HA -0.108 4.212 4.320 0.001 0.000 0.203 140 K C 0.941 177.498 176.600 -0.072 0.000 1.052 140 K CA 1.719 57.961 56.287 -0.076 0.000 0.948 140 K CB 0.133 32.620 32.500 -0.021 0.000 0.728 140 K HN 0.001 nan 8.250 nan 0.000 0.448 141 D N 0.884 121.250 120.400 -0.057 0.000 2.194 141 D HA -0.070 4.570 4.640 0.001 0.000 0.204 141 D C 1.859 178.098 176.300 -0.102 0.000 0.964 141 D CA 0.577 54.564 54.000 -0.022 0.000 0.846 141 D CB 0.124 40.989 40.800 0.108 0.000 0.962 141 D HN 0.186 nan 8.370 nan 0.000 0.490 142 I N 1.076 121.495 120.570 -0.251 0.000 2.286 142 I HA -0.133 4.037 4.170 0.001 0.000 0.245 142 I C 2.343 178.318 176.117 -0.238 0.000 1.104 142 I CA 0.616 61.733 61.300 -0.304 0.000 1.397 142 I CB -1.064 36.580 38.000 -0.595 0.000 1.072 142 I HN -0.120 nan 8.210 nan 0.000 0.417 143 A N 0.749 123.402 122.820 -0.280 0.000 1.972 143 A HA -0.096 4.224 4.320 0.001 0.000 0.219 143 A C 2.542 180.105 177.584 -0.035 0.000 1.169 143 A CA 1.719 53.629 52.037 -0.211 0.000 0.635 143 A CB -0.620 18.267 19.000 -0.188 0.000 0.810 143 A HN 0.408 nan 8.150 nan 0.000 0.446 144 A N -0.399 122.405 122.820 -0.027 0.000 1.902 144 A HA -0.115 4.205 4.320 0.001 0.000 0.217 144 A C 2.043 179.661 177.584 0.058 0.000 1.181 144 A CA 2.076 54.123 52.037 0.017 0.000 0.623 144 A CB -0.299 18.708 19.000 0.010 0.000 0.818 144 A HN 0.350 nan 8.150 nan 0.000 0.443 145 K N -1.161 119.284 120.400 0.074 0.000 2.103 145 K HA 0.017 4.337 4.320 0.001 0.000 0.204 145 K C 1.636 178.342 176.600 0.176 0.000 1.052 145 K CA 0.969 57.318 56.287 0.103 0.000 0.945 145 K CB -0.701 31.851 32.500 0.087 0.000 0.722 145 K HN 0.533 nan 8.250 nan 0.000 0.443 146 Y N 1.497 121.787 120.300 -0.016 0.000 2.114 146 Y HA -0.253 4.299 4.550 0.003 0.000 0.282 146 Y C 2.316 178.262 175.900 0.077 0.000 1.165 146 Y CA 1.600 59.718 58.100 0.031 0.000 1.148 146 Y CB -0.416 38.049 38.460 0.008 0.000 0.972 146 Y HN 0.061 nan 8.280 nan 0.000 0.504 147 K N 0.404 120.926 120.400 0.204 0.000 2.009 147 K HA -0.276 4.044 4.320 0.001 0.000 0.210 147 K C 2.186 178.836 176.600 0.083 0.000 1.049 147 K CA 1.867 58.222 56.287 0.114 0.000 0.929 147 K CB -0.322 32.218 32.500 0.067 0.000 0.714 147 K HN 0.380 nan 8.250 nan 0.000 0.440 148 E N 0.436 120.682 120.200 0.076 0.000 2.086 148 E HA -0.248 4.103 4.350 0.001 0.000 0.205 148 E C 1.870 178.504 176.600 0.057 0.000 1.027 148 E CA 1.829 58.261 56.400 0.054 0.000 0.830 148 E CB -0.119 29.610 29.700 0.049 0.000 0.751 148 E HN 0.395 nan 8.360 nan 0.000 0.456 149 L N -1.153 120.125 121.223 0.093 0.000 2.492 149 L HA 0.125 4.465 4.340 0.001 0.000 0.223 149 L C 1.333 178.272 176.870 0.116 0.000 1.132 149 L CA 0.494 55.408 54.840 0.124 0.000 0.850 149 L CB 0.351 42.501 42.059 0.153 0.000 0.966 149 L HN 0.501 nan 8.230 nan 0.000 0.454 150 G N -1.234 107.605 108.800 0.065 0.000 2.141 150 G HA2 -0.291 3.669 3.960 0.001 0.000 0.195 150 G HA3 -0.291 3.669 3.960 0.001 0.000 0.195 150 G C 0.017 174.765 174.900 -0.254 0.000 1.012 150 G CA -0.293 44.750 45.100 -0.096 0.000 0.696 150 G HN 0.296 nan 8.290 nan 0.000 0.508 151 Y N -0.643 119.628 120.300 -0.048 0.000 2.527 151 Y HA 0.362 4.912 4.550 -0.000 0.000 0.247 151 Y C 1.420 177.370 175.900 0.084 0.000 1.138 151 Y CA -0.052 58.016 58.100 -0.053 0.000 1.228 151 Y CB 0.485 38.790 38.460 -0.257 0.000 1.252 151 Y HN 0.368 nan 8.280 nan 0.000 0.531 152 Q N 2.055 121.991 119.800 0.225 0.000 3.042 152 Q HA 0.292 4.633 4.340 0.001 0.000 0.358 152 Q C 0.637 176.727 176.000 0.151 0.000 1.064 152 Q CA 1.470 57.399 55.803 0.210 0.000 1.188 152 Q CB -0.540 28.256 28.738 0.097 0.000 0.967 152 Q HN 0.596 nan 8.270 nan 0.000 0.414 153 G N 0.000 108.893 108.800 0.155 0.000 5.446 153 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 153 G CA 0.000 45.129 45.100 0.048 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925