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 2blj_1_M DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIWI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GNFGADAQGA 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 0.000 176.072 176.094 -0.036 0.000 1.182 1 V CA 0.000 62.301 62.300 0.003 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 L N 3.105 124.291 121.223 -0.061 0.000 2.379 2 L HA 0.756 5.096 4.340 -0.001 0.000 0.269 2 L C 0.865 177.687 176.870 -0.080 0.000 1.084 2 L CA 0.446 55.137 54.840 -0.249 0.000 0.802 2 L CB 1.868 43.418 42.059 -0.848 0.000 1.175 2 L HN 0.942 nan 8.230 nan 0.000 0.448 3 S N -0.143 115.498 115.700 -0.098 0.000 2.652 3 S HA 0.222 4.692 4.470 -0.001 0.000 0.270 3 S C 0.888 175.556 174.600 0.113 0.000 1.243 3 S CA -0.378 57.835 58.200 0.023 0.000 0.999 3 S CB 1.107 64.302 63.200 -0.008 0.000 0.973 3 S HN 0.611 nan 8.310 nan 0.000 0.544 4 E N 1.636 121.940 120.200 0.174 0.000 2.118 4 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 4 E C 1.975 178.671 176.600 0.160 0.000 0.992 4 E CA 1.904 58.439 56.400 0.225 0.000 0.804 4 E CB -1.134 28.648 29.700 0.136 0.000 0.741 4 E HN 0.857 nan 8.360 nan 0.000 0.458 5 G N 0.216 109.061 108.800 0.075 0.000 2.422 5 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.218 5 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.218 5 G C 1.402 176.312 174.900 0.017 0.000 1.146 5 G CA 0.856 45.979 45.100 0.038 0.000 0.769 5 G HN 0.377 nan 8.290 nan 0.000 0.547 6 E N -0.446 119.727 120.200 -0.045 0.000 2.072 6 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 6 E C 2.211 178.740 176.600 -0.119 0.000 0.985 6 E CA 0.614 56.929 56.400 -0.143 0.000 0.801 6 E CB -0.200 29.331 29.700 -0.282 0.000 0.750 6 E HN 0.702 nan 8.360 nan 0.000 0.452 7 W N 1.563 122.868 121.300 0.009 0.000 2.358 7 W HA -0.173 4.487 4.660 -0.000 0.000 0.303 7 W C 2.577 179.115 176.519 0.033 0.000 1.208 7 W CA 0.329 57.682 57.345 0.014 0.000 1.274 7 W CB 0.035 29.499 29.460 0.007 0.000 1.138 7 W HN 0.055 nan 8.180 nan 0.000 0.515 8 Q N 0.291 120.243 119.800 0.253 0.000 2.096 8 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 8 Q C 2.195 178.296 176.000 0.168 0.000 0.982 8 Q CA 1.435 57.341 55.803 0.170 0.000 0.850 8 Q CB -0.958 27.836 28.738 0.094 0.000 0.901 8 Q HN 0.461 nan 8.270 nan 0.000 0.422 9 L N -0.335 120.964 121.223 0.128 0.000 2.093 9 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 9 L C 2.435 179.422 176.870 0.195 0.000 1.085 9 L CA 0.651 55.574 54.840 0.138 0.000 0.755 9 L CB -0.482 41.609 42.059 0.054 0.000 0.904 9 L HN 0.024 nan 8.230 nan 0.000 0.435 10 V N -0.240 119.781 119.914 0.179 0.000 2.307 10 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 10 V C 2.340 178.601 176.094 0.278 0.000 1.045 10 V CA 1.202 63.634 62.300 0.220 0.000 1.024 10 V CB -0.317 31.620 31.823 0.189 0.000 0.651 10 V HN 0.290 nan 8.190 nan 0.000 0.449 11 L N -0.329 121.061 121.223 0.278 0.000 2.275 11 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 11 L C 2.351 179.382 176.870 0.269 0.000 1.119 11 L CA 1.861 56.859 54.840 0.265 0.000 0.790 11 L CB -1.794 40.387 42.059 0.204 0.000 0.919 11 L HN 0.501 nan 8.230 nan 0.000 0.443 12 H N -0.398 118.757 119.070 0.142 0.000 2.357 12 H HA -0.089 4.466 4.556 -0.001 0.000 0.301 12 H C 2.143 177.510 175.328 0.066 0.000 1.082 12 H CA 1.703 57.806 56.048 0.092 0.000 1.342 12 H CB 0.090 29.898 29.762 0.077 0.000 1.389 12 H HN 0.016 nan 8.280 nan 0.000 0.511 13 V N 0.159 120.097 119.914 0.040 0.000 2.591 13 V HA -0.111 4.009 4.120 -0.001 0.000 0.249 13 V C 2.086 178.099 176.094 -0.135 0.000 1.053 13 V CA 1.378 63.616 62.300 -0.102 0.000 1.068 13 V CB -0.539 31.352 31.823 0.112 0.000 0.689 13 V HN 0.674 nan 8.190 nan 0.000 0.462 14 W N 0.536 121.764 121.300 -0.120 0.000 2.402 14 W HA -0.137 4.522 4.660 -0.000 0.000 0.286 14 W C 2.215 178.630 176.519 -0.173 0.000 1.221 14 W CA 1.448 58.710 57.345 -0.138 0.000 1.257 14 W CB -0.186 29.245 29.460 -0.049 0.000 1.120 14 W HN 0.424 nan 8.180 nan 0.000 0.551 15 A N 0.750 123.540 122.820 -0.051 0.000 2.019 15 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 15 A C 1.959 179.389 177.584 -0.256 0.000 1.164 15 A CA 1.467 53.439 52.037 -0.108 0.000 0.644 15 A CB -0.491 18.494 19.000 -0.026 0.000 0.805 15 A HN 0.075 nan 8.150 nan 0.000 0.449 16 K N -0.298 119.872 120.400 -0.382 0.000 2.076 16 K HA 0.018 4.338 4.320 -0.001 0.000 0.204 16 K C 1.952 178.243 176.600 -0.515 0.000 1.051 16 K CA 1.150 57.178 56.287 -0.431 0.000 0.949 16 K CB -1.014 31.089 32.500 -0.661 0.000 0.726 16 K HN 0.341 nan 8.250 nan 0.000 0.443 17 V N 2.289 121.717 119.914 -0.811 0.000 2.332 17 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 17 V C 1.945 177.519 176.094 -0.866 0.000 1.055 17 V CA 1.752 63.312 62.300 -1.233 0.000 1.038 17 V CB -0.530 30.366 31.823 -1.545 0.000 0.651 17 V HN 0.388 nan 8.190 nan 0.000 0.450 18 E N 0.183 119.993 120.200 -0.651 0.000 2.472 18 E HA -0.097 4.253 4.350 -0.001 0.000 0.200 18 E C 2.139 178.618 176.600 -0.201 0.000 1.046 18 E CA 0.837 57.020 56.400 -0.362 0.000 0.871 18 E CB -0.215 29.348 29.700 -0.228 0.000 0.806 18 E HN 0.641 nan 8.360 nan 0.000 0.533 19 A N 1.396 124.105 122.820 -0.186 0.000 2.066 19 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 19 A C 0.942 178.507 177.584 -0.031 0.000 1.157 19 A CA 0.979 52.970 52.037 -0.078 0.000 0.670 19 A CB 0.314 19.286 19.000 -0.047 0.000 0.804 19 A HN 0.113 nan 8.150 nan 0.000 0.453 20 D N -1.626 118.761 120.400 -0.023 0.000 2.752 20 D HA 0.176 4.815 4.640 -0.001 0.000 0.242 20 D C 0.450 176.806 176.300 0.092 0.000 1.295 20 D CA 0.047 54.082 54.000 0.059 0.000 0.846 20 D CB 0.407 41.275 40.800 0.115 0.000 1.454 20 D HN -0.096 nan 8.370 nan 0.000 0.535 21 V N 2.817 122.719 119.914 -0.021 0.000 2.295 21 V HA -0.127 3.993 4.120 -0.001 0.000 0.246 21 V C 2.150 178.270 176.094 0.044 0.000 1.049 21 V CA 2.720 64.998 62.300 -0.038 0.000 1.024 21 V CB -0.342 31.455 31.823 -0.043 0.000 0.648 21 V HN 0.536 nan 8.190 nan 0.000 0.447 22 A N 0.065 122.909 122.820 0.041 0.000 1.883 22 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 22 A C 2.385 179.994 177.584 0.042 0.000 1.186 22 A CA 2.150 54.212 52.037 0.042 0.000 0.624 22 A CB -1.538 17.477 19.000 0.026 0.000 0.822 22 A HN 0.695 nan 8.150 nan 0.000 0.444 23 G N -1.436 107.384 108.800 0.034 0.000 2.418 23 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 23 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 23 G C 1.385 176.247 174.900 -0.063 0.000 1.158 23 G CA 1.305 46.389 45.100 -0.027 0.000 0.771 23 G HN 0.688 nan 8.290 nan 0.000 0.545 24 H N 0.220 119.252 119.070 -0.063 0.000 2.389 24 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 24 H C 2.813 178.114 175.328 -0.044 0.000 1.081 24 H CA 1.241 57.241 56.048 -0.080 0.000 1.345 24 H CB -0.390 29.288 29.762 -0.140 0.000 1.393 24 H HN 0.347 nan 8.280 nan 0.000 0.520 25 G N 0.240 109.113 108.800 0.122 0.000 2.446 25 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 25 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 25 G C 1.492 176.510 174.900 0.197 0.000 1.168 25 G CA 0.862 46.063 45.100 0.169 0.000 0.771 25 G HN 0.410 nan 8.290 nan 0.000 0.551 26 Q N 0.005 119.865 119.800 0.099 0.000 2.050 26 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 26 Q C 2.328 178.346 176.000 0.030 0.000 0.980 26 Q CA 1.435 57.278 55.803 0.066 0.000 0.840 26 Q CB -0.139 28.604 28.738 0.009 0.000 0.898 26 Q HN 0.353 nan 8.270 nan 0.000 0.424 27 D N 0.552 120.937 120.400 -0.026 0.000 2.123 27 D HA -0.140 4.499 4.640 -0.001 0.000 0.196 27 D C 1.833 178.087 176.300 -0.076 0.000 0.992 27 D CA 0.990 54.955 54.000 -0.059 0.000 0.833 27 D CB -0.175 40.564 40.800 -0.103 0.000 0.954 27 D HN 0.249 nan 8.370 nan 0.000 0.455 28 I N -0.587 119.921 120.570 -0.103 0.000 2.179 28 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 28 I C 2.133 178.011 176.117 -0.398 0.000 1.088 28 I CA 1.004 62.159 61.300 -0.242 0.000 1.357 28 I CB -0.223 37.598 38.000 -0.298 0.000 1.051 28 I HN 0.076 nan 8.210 nan 0.000 0.409 29 W N 0.660 121.810 121.300 -0.251 0.000 2.436 29 W HA -0.052 4.607 4.660 -0.000 0.000 0.284 29 W C 2.393 178.643 176.519 -0.449 0.000 1.225 29 W CA 0.618 57.658 57.345 -0.508 0.000 1.271 29 W CB -0.290 28.876 29.460 -0.490 0.000 1.114 29 W HN 0.016 nan 8.180 nan 0.000 0.559 30 I N 0.075 120.642 120.570 -0.006 0.000 2.252 30 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 30 I C 2.611 178.704 176.117 -0.039 0.000 1.102 30 I CA 1.145 62.465 61.300 0.034 0.000 1.385 30 I CB -0.459 37.552 38.000 0.018 0.000 1.064 30 I HN -0.108 nan 8.210 nan 0.000 0.414 31 R N 1.550 121.981 120.500 -0.115 0.000 2.073 31 R HA -0.201 4.139 4.340 -0.001 0.000 0.234 31 R C 2.163 178.365 176.300 -0.165 0.000 1.134 31 R CA 1.740 57.743 56.100 -0.162 0.000 0.952 31 R CB -0.944 29.242 30.300 -0.190 0.000 0.850 31 R HN 0.255 nan 8.270 nan 0.000 0.433 32 L N -0.285 120.803 121.223 -0.225 0.000 1.994 32 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 32 L C 1.910 178.764 176.870 -0.026 0.000 1.071 32 L CA 1.849 56.575 54.840 -0.191 0.000 0.745 32 L CB -0.773 41.029 42.059 -0.429 0.000 0.892 32 L HN 0.166 nan 8.230 nan 0.000 0.431 33 F N 0.049 120.022 119.950 0.038 0.000 2.269 33 F HA -0.120 4.406 4.527 -0.001 0.000 0.301 33 F C 2.303 178.085 175.800 -0.031 0.000 1.082 33 F CA 0.885 58.907 58.000 0.036 0.000 1.360 33 F CB -0.882 38.145 39.000 0.046 0.000 1.041 33 F HN 0.125 nan 8.300 nan 0.000 0.512 34 K N -0.466 119.994 120.400 0.101 0.000 2.137 34 K HA 0.089 4.409 4.320 -0.001 0.000 0.202 34 K C 2.171 178.702 176.600 -0.115 0.000 1.052 34 K CA 0.800 57.083 56.287 -0.008 0.000 0.961 34 K CB -0.696 31.782 32.500 -0.036 0.000 0.741 34 K HN 0.106 nan 8.250 nan 0.000 0.452 35 S N 0.177 115.757 115.700 -0.200 0.000 2.414 35 S HA -0.027 4.443 4.470 -0.001 0.000 0.227 35 S C 0.407 174.539 174.600 -0.781 0.000 1.022 35 S CA 0.617 58.544 58.200 -0.454 0.000 0.958 35 S CB -0.013 62.901 63.200 -0.477 0.000 0.797 35 S HN 0.306 nan 8.310 nan 0.000 0.493 36 H N -0.415 118.540 119.070 -0.192 0.000 2.429 36 H HA 0.247 4.803 4.556 -0.001 0.000 0.231 36 H C -2.426 172.868 175.328 -0.057 0.000 1.416 36 H CA -1.564 54.332 56.048 -0.252 0.000 1.443 36 H CB 0.827 30.258 29.762 -0.552 0.000 1.591 36 H HN 0.120 nan 8.280 nan 0.000 0.507 37 P HA -0.226 nan 4.420 nan 0.000 0.218 37 P C 1.790 179.153 177.300 0.105 0.000 1.146 37 P CA 1.279 64.427 63.100 0.081 0.000 0.820 37 P CB 0.405 32.121 31.700 0.026 0.000 0.778 38 E N -0.367 119.894 120.200 0.102 0.000 2.204 38 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 38 E C 1.507 178.199 176.600 0.154 0.000 0.989 38 E CA 2.048 58.529 56.400 0.135 0.000 0.824 38 E CB -1.653 28.151 29.700 0.175 0.000 0.756 38 E HN 0.316 nan 8.360 nan 0.000 0.477 39 T N -0.067 114.545 114.554 0.097 0.000 2.881 39 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 39 T C 1.965 176.988 174.700 0.539 0.000 1.068 39 T CA 1.000 63.218 62.100 0.197 0.000 1.131 39 T CB -0.373 68.644 68.868 0.248 0.000 0.871 39 T HN 0.116 nan 8.240 nan 0.000 0.479 40 L N 1.465 122.910 121.223 0.370 0.000 2.131 40 L HA 0.034 4.374 4.340 -0.001 0.000 0.210 40 L C 2.331 179.326 176.870 0.208 0.000 1.092 40 L CA 1.663 56.541 54.840 0.063 0.000 0.759 40 L CB -0.861 40.987 42.059 -0.352 0.000 0.903 40 L HN 0.138 nan 8.230 nan 0.000 0.435 41 E N -0.112 120.203 120.200 0.191 0.000 2.333 41 E HA -0.165 4.185 4.350 -0.001 0.000 0.198 41 E C 1.708 178.401 176.600 0.155 0.000 1.007 41 E CA 0.508 57.000 56.400 0.154 0.000 0.845 41 E CB -0.079 29.708 29.700 0.145 0.000 0.766 41 E HN 0.488 nan 8.360 nan 0.000 0.507 42 K N -0.174 120.346 120.400 0.200 0.000 2.418 42 K HA 0.035 4.354 4.320 -0.001 0.000 0.195 42 K C 0.307 176.760 176.600 -0.244 0.000 1.035 42 K CA 0.157 56.438 56.287 -0.009 0.000 1.003 42 K CB -0.075 32.408 32.500 -0.028 0.000 0.793 42 K HN 0.056 nan 8.250 nan 0.000 0.494 43 F N 2.071 122.059 119.950 0.064 0.000 2.291 43 F HA 0.195 4.721 4.527 -0.001 0.000 0.368 43 F C 0.867 176.597 175.800 -0.117 0.000 1.085 43 F CA -0.894 57.080 58.000 -0.043 0.000 1.165 43 F CB 0.895 39.944 39.000 0.081 0.000 1.429 43 F HN -0.133 nan 8.300 nan 0.000 0.503 44 D N 1.038 121.419 120.400 -0.032 0.000 2.309 44 D HA -0.157 4.482 4.640 -0.001 0.000 0.212 44 D C 2.171 178.405 176.300 -0.109 0.000 0.968 44 D CA 0.955 54.924 54.000 -0.051 0.000 0.882 44 D CB 0.066 40.824 40.800 -0.071 0.000 0.918 44 D HN 0.484 nan 8.370 nan 0.000 0.503 45 R N -0.707 119.632 120.500 -0.268 0.000 2.246 45 R HA 0.012 4.352 4.340 -0.001 0.000 0.199 45 R C 0.828 176.879 176.300 -0.416 0.000 0.984 45 R CA 0.544 56.353 56.100 -0.484 0.000 1.015 45 R CB 0.201 29.992 30.300 -0.848 0.000 0.930 45 R HN 0.039 nan 8.270 nan 0.000 0.475 46 F N -0.064 119.943 119.950 0.096 0.000 2.767 46 F HA 0.198 4.724 4.527 -0.001 0.000 0.323 46 F C 1.330 177.057 175.800 -0.122 0.000 1.091 46 F CA -0.422 57.550 58.000 -0.047 0.000 1.192 46 F CB 0.231 39.066 39.000 -0.274 0.000 1.056 46 F HN -0.086 nan 8.300 nan 0.000 0.571 47 K N 1.188 121.673 120.400 0.141 0.000 2.442 47 K HA -0.193 4.127 4.320 -0.001 0.000 0.199 47 K C 1.370 178.001 176.600 0.052 0.000 1.044 47 K CA 1.832 58.150 56.287 0.052 0.000 0.941 47 K CB -0.789 31.755 32.500 0.073 0.000 0.759 47 K HN 0.440 nan 8.250 nan 0.000 0.472 48 H N 0.726 119.787 119.070 -0.016 0.000 2.551 48 H HA 0.173 4.729 4.556 -0.001 0.000 0.266 48 H C 0.419 175.737 175.328 -0.017 0.000 0.964 48 H CA -0.364 55.675 56.048 -0.015 0.000 1.180 48 H CB -0.441 29.315 29.762 -0.010 0.000 1.408 48 H HN 0.081 nan 8.280 nan 0.000 0.563 49 L N 2.085 123.008 121.223 -0.499 0.000 2.462 49 L HA 0.085 4.424 4.340 -0.001 0.000 0.272 49 L C 1.083 177.843 176.870 -0.182 0.000 1.166 49 L CA 0.097 54.715 54.840 -0.370 0.000 0.880 49 L CB 0.922 42.767 42.059 -0.356 0.000 1.142 49 L HN 0.128 nan 8.230 nan 0.000 0.473 50 K N 0.889 121.220 120.400 -0.114 0.000 2.313 50 K HA 0.092 4.412 4.320 -0.001 0.000 0.197 50 K C 0.636 177.205 176.600 -0.051 0.000 1.061 50 K CA 0.466 56.715 56.287 -0.065 0.000 0.980 50 K CB 0.536 33.014 32.500 -0.035 0.000 0.888 50 K HN 0.787 nan 8.250 nan 0.000 0.502 51 T N -2.440 112.083 114.554 -0.051 0.000 2.907 51 T HA 0.216 4.566 4.350 -0.001 0.000 0.290 51 T C 0.791 175.472 174.700 -0.031 0.000 1.066 51 T CA -0.897 61.182 62.100 -0.034 0.000 1.012 51 T CB 2.286 71.138 68.868 -0.026 0.000 1.184 51 T HN 0.042 nan 8.240 nan 0.000 0.522 52 E N 0.209 120.398 120.200 -0.019 0.000 2.153 52 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 52 E C 2.203 178.792 176.600 -0.018 0.000 0.988 52 E CA 1.147 57.541 56.400 -0.011 0.000 0.811 52 E CB -0.455 29.239 29.700 -0.011 0.000 0.746 52 E HN 0.757 nan 8.360 nan 0.000 0.466 53 A N 1.222 124.030 122.820 -0.021 0.000 1.933 53 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 53 A C 1.883 179.452 177.584 -0.025 0.000 1.175 53 A CA 1.584 53.609 52.037 -0.020 0.000 0.628 53 A CB -0.415 18.574 19.000 -0.017 0.000 0.814 53 A HN 0.321 nan 8.150 nan 0.000 0.444 54 E N -0.654 119.525 120.200 -0.035 0.000 2.152 54 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 54 E C 2.049 178.613 176.600 -0.060 0.000 0.983 54 E CA 1.151 57.523 56.400 -0.046 0.000 0.818 54 E CB -0.271 29.389 29.700 -0.067 0.000 0.758 54 E HN 0.675 nan 8.360 nan 0.000 0.467 55 M N 0.705 120.269 119.600 -0.061 0.000 2.132 55 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 55 M C 2.365 178.635 176.300 -0.049 0.000 1.065 55 M CA 1.321 56.583 55.300 -0.063 0.000 1.122 55 M CB -0.142 32.451 32.600 -0.011 0.000 1.365 55 M HN -0.117 nan 8.290 nan 0.000 0.411 56 K N 0.248 120.630 120.400 -0.030 0.000 2.283 56 K HA -0.026 4.293 4.320 -0.001 0.000 0.202 56 K C 1.627 178.212 176.600 -0.024 0.000 1.048 56 K CA 1.057 57.328 56.287 -0.025 0.000 0.948 56 K CB 0.069 32.557 32.500 -0.021 0.000 0.742 56 K HN 0.294 nan 8.250 nan 0.000 0.458 57 A N 0.069 122.876 122.820 -0.023 0.000 2.195 57 A HA 0.055 4.375 4.320 -0.001 0.000 0.210 57 A C 0.824 178.404 177.584 -0.006 0.000 1.165 57 A CA 0.023 52.053 52.037 -0.012 0.000 0.806 57 A CB 0.155 19.151 19.000 -0.007 0.000 0.847 57 A HN 0.183 nan 8.150 nan 0.000 0.482 58 S N 0.171 115.860 115.700 -0.019 0.000 2.465 58 S HA 0.162 4.631 4.470 -0.001 0.000 0.280 58 S C 0.955 175.555 174.600 -0.000 0.000 1.232 58 S CA -0.072 58.127 58.200 -0.002 0.000 1.066 58 S CB 0.714 63.895 63.200 -0.032 0.000 0.929 58 S HN 0.457 nan 8.310 nan 0.000 0.494 59 E N 3.785 124.003 120.200 0.031 0.000 2.107 59 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 59 E C 1.157 177.788 176.600 0.053 0.000 0.982 59 E CA 1.578 57.998 56.400 0.033 0.000 0.809 59 E CB 0.000 29.724 29.700 0.040 0.000 0.756 59 E HN 0.749 nan 8.360 nan 0.000 0.459 60 D N -0.143 120.318 120.400 0.102 0.000 2.117 60 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 60 D C 1.908 178.294 176.300 0.142 0.000 0.987 60 D CA 0.742 54.854 54.000 0.186 0.000 0.829 60 D CB -0.207 40.780 40.800 0.312 0.000 0.961 60 D HN 0.197 nan 8.370 nan 0.000 0.460 61 L N 1.384 122.551 121.223 -0.093 0.000 2.083 61 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 61 L C 2.101 178.821 176.870 -0.251 0.000 1.083 61 L CA 1.708 56.223 54.840 -0.542 0.000 0.752 61 L CB -0.396 41.273 42.059 -0.650 0.000 0.899 61 L HN -0.140 nan 8.230 nan 0.000 0.433 62 K N -0.406 119.934 120.400 -0.100 0.000 2.026 62 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 62 K C 2.122 178.726 176.600 0.006 0.000 1.048 62 K CA 1.688 57.955 56.287 -0.034 0.000 0.929 62 K CB -0.057 32.438 32.500 -0.008 0.000 0.713 62 K HN 0.313 nan 8.250 nan 0.000 0.439 63 K N -0.671 119.751 120.400 0.038 0.000 2.063 63 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 63 K C 2.224 178.880 176.600 0.092 0.000 1.048 63 K CA 1.777 58.106 56.287 0.071 0.000 0.928 63 K CB -0.330 32.227 32.500 0.096 0.000 0.713 63 K HN 0.295 nan 8.250 nan 0.000 0.442 64 H N 0.221 119.287 119.070 -0.006 0.000 2.389 64 H HA -0.036 4.520 4.556 -0.001 0.000 0.299 64 H C 2.008 177.323 175.328 -0.022 0.000 1.081 64 H CA 1.749 57.789 56.048 -0.013 0.000 1.345 64 H CB -0.417 29.306 29.762 -0.066 0.000 1.393 64 H HN 0.258 nan 8.280 nan 0.000 0.520 65 G N -0.324 108.430 108.800 -0.077 0.000 2.422 65 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 65 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 65 G C 1.821 176.783 174.900 0.104 0.000 1.146 65 G CA 1.113 46.275 45.100 0.104 0.000 0.769 65 G HN 0.379 nan 8.290 nan 0.000 0.547 66 V N 0.960 120.906 119.914 0.054 0.000 2.343 66 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 66 V C 3.151 179.276 176.094 0.051 0.000 1.051 66 V CA 2.316 64.650 62.300 0.056 0.000 1.036 66 V CB -0.873 30.978 31.823 0.047 0.000 0.654 66 V HN 0.388 nan 8.190 nan 0.000 0.451 67 T N -0.037 114.525 114.554 0.014 0.000 2.746 67 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 67 T C 1.953 176.667 174.700 0.023 0.000 1.039 67 T CA 1.664 63.773 62.100 0.015 0.000 1.142 67 T CB -0.233 68.634 68.868 -0.002 0.000 0.866 67 T HN 0.277 nan 8.240 nan 0.000 0.444 68 V N 1.498 121.402 119.914 -0.017 0.000 2.295 68 V HA -0.088 4.031 4.120 -0.001 0.000 0.246 68 V C 2.489 178.667 176.094 0.139 0.000 1.049 68 V CA 1.468 63.825 62.300 0.096 0.000 1.024 68 V CB -0.624 31.345 31.823 0.243 0.000 0.648 68 V HN 0.440 nan 8.190 nan 0.000 0.447 69 L N -0.443 120.882 121.223 0.169 0.000 2.201 69 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 69 L C 2.553 179.578 176.870 0.258 0.000 1.105 69 L CA 1.563 56.549 54.840 0.243 0.000 0.775 69 L CB -0.884 41.299 42.059 0.206 0.000 0.913 69 L HN 0.380 nan 8.230 nan 0.000 0.440 70 T N -0.033 114.618 114.554 0.161 0.000 2.777 70 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 70 T C 2.051 176.811 174.700 0.100 0.000 1.040 70 T CA 1.232 63.416 62.100 0.141 0.000 1.141 70 T CB -0.101 68.824 68.868 0.096 0.000 0.868 70 T HN 0.429 nan 8.240 nan 0.000 0.444 71 A N 1.284 124.150 122.820 0.076 0.000 1.898 71 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 71 A C 2.226 179.791 177.584 -0.030 0.000 1.181 71 A CA 1.191 53.253 52.037 0.041 0.000 0.620 71 A CB -0.768 18.272 19.000 0.066 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 L N 0.102 121.288 121.223 -0.063 0.000 2.056 72 L HA 0.025 4.365 4.340 -0.001 0.000 0.207 72 L C 2.367 179.024 176.870 -0.355 0.000 1.078 72 L CA 2.223 56.911 54.840 -0.253 0.000 0.749 72 L CB -1.007 40.901 42.059 -0.252 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -1.057 107.629 108.800 -0.190 0.000 2.422 73 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.218 73 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.218 73 G C 1.597 176.379 174.900 -0.196 0.000 1.146 73 G CA 0.742 45.669 45.100 -0.288 0.000 0.769 73 G HN 0.620 nan 8.290 nan 0.000 0.547 74 A N 0.617 123.391 122.820 -0.077 0.000 1.933 74 A HA 0.083 4.403 4.320 -0.001 0.000 0.218 74 A C 2.380 179.918 177.584 -0.077 0.000 1.175 74 A CA 1.165 53.173 52.037 -0.048 0.000 0.628 74 A CB -0.286 18.712 19.000 -0.002 0.000 0.814 74 A HN 0.389 nan 8.150 nan 0.000 0.444 75 I N -0.426 120.077 120.570 -0.111 0.000 2.202 75 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 75 I C 2.300 178.367 176.117 -0.083 0.000 1.091 75 I CA 0.986 62.244 61.300 -0.070 0.000 1.368 75 I CB -0.315 37.607 38.000 -0.130 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.507 121.601 121.223 -0.215 0.000 2.083 76 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 76 L C 2.361 179.087 176.870 -0.240 0.000 1.083 76 L CA 1.444 56.173 54.840 -0.186 0.000 0.752 76 L CB -0.583 41.241 42.059 -0.392 0.000 0.899 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.236 120.034 120.400 -0.217 0.000 2.362 77 K HA -0.106 4.214 4.320 -0.001 0.000 0.200 77 K C 1.785 178.257 176.600 -0.214 0.000 1.046 77 K CA 0.564 56.745 56.287 -0.177 0.000 0.952 77 K CB 0.073 32.516 32.500 -0.095 0.000 0.753 77 K HN 0.106 nan 8.250 nan 0.000 0.466 78 K N 0.937 121.212 120.400 -0.207 0.000 2.432 78 K HA 0.006 4.325 4.320 -0.001 0.000 0.196 78 K C -0.026 176.369 176.600 -0.342 0.000 1.038 78 K CA 0.375 56.558 56.287 -0.173 0.000 0.986 78 K CB 0.150 32.624 32.500 -0.043 0.000 0.782 78 K HN 0.090 nan 8.250 nan 0.000 0.485 79 K N 0.018 119.954 120.400 -0.772 0.000 3.156 79 K HA -0.255 4.064 4.320 -0.001 0.000 0.266 79 K C 0.636 176.651 176.600 -0.975 0.000 0.966 79 K CA 0.314 55.598 56.287 -1.672 0.000 0.719 79 K CB -1.886 29.801 32.500 -1.355 0.000 1.333 79 K HN 0.512 nan 8.250 nan 0.000 0.468 80 G N -0.100 108.381 108.800 -0.533 0.000 2.234 80 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.235 80 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.235 80 G C -0.102 174.329 174.900 -0.781 0.000 0.997 80 G CA 0.187 45.013 45.100 -0.455 0.000 0.623 80 G HN 0.564 nan 8.290 nan 0.000 0.514 81 H N 1.342 120.192 119.070 -0.368 0.000 2.483 81 H HA 0.274 4.830 4.556 -0.000 0.000 0.224 81 H C 1.066 176.299 175.328 -0.159 0.000 1.690 81 H CA 0.545 56.444 56.048 -0.248 0.000 1.217 81 H CB -0.653 29.010 29.762 -0.165 0.000 1.619 81 H HN 0.832 nan 8.280 nan 0.000 0.528 82 H N -0.672 118.419 119.070 0.036 0.000 2.512 82 H HA 0.161 4.717 4.556 -0.001 0.000 0.276 82 H C 0.284 175.639 175.328 0.045 0.000 1.126 82 H CA -0.239 55.831 56.048 0.036 0.000 1.060 82 H CB 0.552 30.337 29.762 0.039 0.000 1.646 82 H HN 0.160 nan 8.280 nan 0.000 0.571 83 E N 2.463 122.787 120.200 0.207 0.000 2.048 83 E HA -0.213 4.137 4.350 -0.001 0.000 0.202 83 E C 2.493 179.166 176.600 0.122 0.000 1.021 83 E CA 1.969 58.466 56.400 0.161 0.000 0.825 83 E CB -0.329 29.426 29.700 0.090 0.000 0.756 83 E HN 0.593 nan 8.360 nan 0.000 0.454 84 A N 0.816 123.694 122.820 0.097 0.000 1.908 84 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 84 A C 1.993 179.623 177.584 0.078 0.000 1.181 84 A CA 1.883 53.964 52.037 0.074 0.000 0.627 84 A CB -0.517 18.516 19.000 0.056 0.000 0.818 84 A HN 0.151 nan 8.150 nan 0.000 0.445 85 E N -0.045 120.212 120.200 0.094 0.000 2.152 85 E HA -0.005 4.345 4.350 -0.001 0.000 0.192 85 E C 1.839 178.485 176.600 0.077 0.000 0.983 85 E CA 0.600 57.050 56.400 0.082 0.000 0.818 85 E CB -0.251 29.498 29.700 0.083 0.000 0.758 85 E HN 0.628 nan 8.360 nan 0.000 0.467 86 L N 0.373 121.642 121.223 0.077 0.000 2.240 86 L HA -0.052 4.287 4.340 -0.001 0.000 0.211 86 L C 2.012 178.915 176.870 0.055 0.000 1.106 86 L CA 0.774 55.641 54.840 0.044 0.000 0.793 86 L CB -0.249 41.810 42.059 0.000 0.000 0.927 86 L HN 0.102 nan 8.230 nan 0.000 0.446 87 K N 0.480 120.920 120.400 0.066 0.000 2.009 87 K HA -0.153 4.166 4.320 -0.001 0.000 0.210 87 K C -0.341 176.304 176.600 0.075 0.000 1.049 87 K CA 1.588 57.914 56.287 0.066 0.000 0.929 87 K CB -1.132 31.404 32.500 0.059 0.000 0.714 87 K HN 0.312 nan 8.250 nan 0.000 0.440 88 P HA -0.146 nan 4.420 nan 0.000 0.219 88 P C 1.539 178.917 177.300 0.130 0.000 1.150 88 P CA 0.992 64.146 63.100 0.089 0.000 0.814 88 P CB 0.088 31.838 31.700 0.084 0.000 0.787 89 L N 0.335 121.637 121.223 0.132 0.000 2.056 89 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 89 L C 2.614 179.599 176.870 0.192 0.000 1.078 89 L CA 1.970 56.905 54.840 0.159 0.000 0.749 89 L CB -1.419 40.688 42.059 0.081 0.000 0.901 89 L HN -0.098 nan 8.230 nan 0.000 0.433 90 A N -1.228 121.679 122.820 0.145 0.000 1.898 90 A HA -0.275 4.045 4.320 -0.001 0.000 0.216 90 A C 2.295 180.016 177.584 0.227 0.000 1.181 90 A CA 1.769 53.944 52.037 0.229 0.000 0.620 90 A CB -0.676 18.422 19.000 0.163 0.000 0.819 90 A HN 0.625 nan 8.150 nan 0.000 0.442 91 Q N 0.399 120.276 119.800 0.129 0.000 2.050 91 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 91 Q C 2.278 178.269 176.000 -0.015 0.000 0.980 91 Q CA 2.468 58.297 55.803 0.044 0.000 0.840 91 Q CB -0.230 28.524 28.738 0.027 0.000 0.898 91 Q HN 0.771 nan 8.270 nan 0.000 0.424 92 S N -0.664 115.060 115.700 0.041 0.000 2.368 92 S HA -0.188 4.282 4.470 -0.001 0.000 0.224 92 S C 1.545 175.982 174.600 -0.271 0.000 1.029 92 S CA 1.374 59.495 58.200 -0.131 0.000 0.988 92 S CB -0.607 62.594 63.200 0.002 0.000 0.838 92 S HN 0.541 nan 8.310 nan 0.000 0.462 93 H N 1.511 120.586 119.070 0.008 0.000 2.495 93 H HA 0.449 5.004 4.556 -0.001 0.000 0.287 93 H C 2.291 177.512 175.328 -0.179 0.000 1.033 93 H CA 0.946 57.063 56.048 0.115 0.000 1.307 93 H CB -0.370 29.592 29.762 0.334 0.000 1.401 93 H HN 0.599 nan 8.280 nan 0.000 0.555 94 A N -0.527 122.127 122.820 -0.277 0.000 1.911 94 A HA -0.026 4.293 4.320 -0.001 0.000 0.212 94 A C 2.188 179.285 177.584 -0.812 0.000 1.189 94 A CA 1.411 52.896 52.037 -0.920 0.000 0.639 94 A CB -0.322 18.198 19.000 -0.800 0.000 0.839 94 A HN 0.362 nan 8.150 nan 0.000 0.449 95 T N -0.812 113.474 114.554 -0.447 0.000 2.939 95 T HA 0.034 4.384 4.350 -0.001 0.000 0.254 95 T C 1.973 176.479 174.700 -0.323 0.000 1.041 95 T CA 1.359 63.255 62.100 -0.341 0.000 1.142 95 T CB 0.045 68.786 68.868 -0.213 0.000 0.874 95 T HN 0.456 nan 8.240 nan 0.000 0.452 96 K N -0.094 120.075 120.400 -0.384 0.000 2.121 96 K HA -0.007 4.312 4.320 -0.001 0.000 0.203 96 K C 2.183 178.578 176.600 -0.343 0.000 1.041 96 K CA 0.528 56.579 56.287 -0.395 0.000 0.969 96 K CB 0.088 32.268 32.500 -0.534 0.000 0.799 96 K HN 0.289 nan 8.250 nan 0.000 0.456 97 H N 1.004 119.929 119.070 -0.242 0.000 2.482 97 H HA 0.130 4.686 4.556 -0.001 0.000 0.286 97 H C -0.038 175.152 175.328 -0.230 0.000 1.017 97 H CA 0.610 56.506 56.048 -0.253 0.000 1.322 97 H CB 0.097 29.650 29.762 -0.348 0.000 1.426 97 H HN 0.131 nan 8.280 nan 0.000 0.546 98 K N 0.794 121.050 120.400 -0.240 0.000 3.619 98 K HA -0.119 4.201 4.320 -0.001 0.000 0.275 98 K C -0.951 175.582 176.600 -0.111 0.000 0.993 98 K CA 0.087 56.155 56.287 -0.365 0.000 0.787 98 K CB -1.161 31.193 32.500 -0.242 0.000 1.431 98 K HN 0.154 nan 8.250 nan 0.000 0.451 99 I N 2.286 122.861 120.570 0.009 0.000 2.307 99 I HA 0.211 4.380 4.170 -0.001 0.000 0.289 99 I C -1.373 174.928 176.117 0.307 0.000 1.021 99 I CA -2.694 58.716 61.300 0.184 0.000 1.224 99 I CB 0.304 38.532 38.000 0.380 0.000 1.376 99 I HN 0.090 nan 8.210 nan 0.000 0.470 100 P HA 0.148 nan 4.420 nan 0.000 0.272 100 P C 1.070 178.410 177.300 0.067 0.000 1.223 100 P CA -0.366 62.765 63.100 0.052 0.000 0.784 100 P CB 1.563 33.114 31.700 -0.248 0.000 0.923 101 I N 1.313 121.919 120.570 0.061 0.000 2.423 101 I HA -0.216 3.954 4.170 -0.001 0.000 0.254 101 I C 2.304 178.355 176.117 -0.109 0.000 1.151 101 I CA 1.602 62.872 61.300 -0.051 0.000 1.421 101 I CB -1.259 36.675 38.000 -0.109 0.000 1.079 101 I HN 0.581 nan 8.210 nan 0.000 0.431 102 K N 0.396 120.699 120.400 -0.162 0.000 2.103 102 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 102 K C 2.187 178.480 176.600 -0.511 0.000 1.048 102 K CA 1.517 57.602 56.287 -0.337 0.000 0.930 102 K CB -0.100 32.234 32.500 -0.275 0.000 0.716 102 K HN 0.144 nan 8.250 nan 0.000 0.444 103 Y N 0.869 120.948 120.300 -0.369 0.000 2.373 103 Y HA -0.067 4.482 4.550 -0.001 0.000 0.293 103 Y C 1.907 177.779 175.900 -0.046 0.000 1.129 103 Y CA 0.508 58.512 58.100 -0.160 0.000 1.226 103 Y CB -0.322 38.225 38.460 0.145 0.000 1.000 103 Y HN 0.032 nan 8.280 nan 0.000 0.549 104 L N -0.605 120.689 121.223 0.118 0.000 2.217 104 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 104 L C 2.040 178.939 176.870 0.047 0.000 1.107 104 L CA 1.059 55.967 54.840 0.113 0.000 0.783 104 L CB -0.339 41.754 42.059 0.057 0.000 0.919 104 L HN 0.193 nan 8.230 nan 0.000 0.442 105 E N -0.249 119.905 120.200 -0.076 0.000 2.072 105 E HA -0.150 4.200 4.350 -0.001 0.000 0.190 105 E C 2.131 178.755 176.600 0.041 0.000 0.982 105 E CA 0.923 57.285 56.400 -0.064 0.000 0.803 105 E CB -0.000 29.600 29.700 -0.166 0.000 0.755 105 E HN 0.300 nan 8.360 nan 0.000 0.453 106 F N 0.872 120.789 119.950 -0.055 0.000 2.134 106 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 106 F C 2.282 178.028 175.800 -0.089 0.000 1.097 106 F CA 0.596 58.493 58.000 -0.172 0.000 1.264 106 F CB -0.710 38.041 39.000 -0.416 0.000 1.001 106 F HN 0.023 nan 8.300 nan 0.000 0.479 107 I N -1.014 119.626 120.570 0.118 0.000 2.546 107 I HA -0.239 3.931 4.170 -0.001 0.000 0.255 107 I C 2.164 178.270 176.117 -0.018 0.000 1.163 107 I CA 0.816 62.092 61.300 -0.040 0.000 1.457 107 I CB -0.179 37.756 38.000 -0.108 0.000 1.092 107 I HN 0.001 nan 8.210 nan 0.000 0.434 108 S N 0.400 116.132 115.700 0.052 0.000 2.368 108 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 108 S C 1.834 176.481 174.600 0.078 0.000 1.029 108 S CA 1.584 59.822 58.200 0.064 0.000 0.988 108 S CB -0.238 63.013 63.200 0.086 0.000 0.838 108 S HN 0.564 nan 8.310 nan 0.000 0.462 109 E N 1.307 121.567 120.200 0.100 0.000 2.110 109 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 109 E C 2.061 178.719 176.600 0.096 0.000 0.988 109 E CA 1.011 57.482 56.400 0.118 0.000 0.804 109 E CB -0.233 29.563 29.700 0.159 0.000 0.745 109 E HN 0.468 nan 8.360 nan 0.000 0.458 110 A N 1.096 123.938 122.820 0.037 0.000 1.930 110 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 110 A C 2.158 179.742 177.584 -0.000 0.000 1.175 110 A CA 1.131 53.152 52.037 -0.026 0.000 0.627 110 A CB -0.520 18.392 19.000 -0.147 0.000 0.815 110 A HN 0.334 nan 8.150 nan 0.000 0.443 111 I N -0.399 120.167 120.570 -0.007 0.000 2.179 111 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 111 I C 2.283 178.426 176.117 0.044 0.000 1.088 111 I CA 1.338 62.648 61.300 0.016 0.000 1.357 111 I CB -0.290 37.735 38.000 0.042 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N -0.139 120.495 120.570 0.107 0.000 2.286 112 I HA -0.346 3.824 4.170 -0.001 0.000 0.248 112 I C 2.712 178.910 176.117 0.135 0.000 1.115 112 I CA 1.309 62.715 61.300 0.177 0.000 1.392 112 I CB -0.641 37.510 38.000 0.252 0.000 1.065 112 I HN 0.379 nan 8.210 nan 0.000 0.418 113 H N 0.822 119.917 119.070 0.042 0.000 2.357 113 H HA -0.112 4.443 4.556 -0.001 0.000 0.301 113 H C 2.286 177.620 175.328 0.009 0.000 1.082 113 H CA 1.872 57.939 56.048 0.032 0.000 1.342 113 H CB 0.053 29.816 29.762 0.001 0.000 1.389 113 H HN 0.118 nan 8.280 nan 0.000 0.511 114 V N 1.465 121.447 119.914 0.114 0.000 2.358 114 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 114 V C 3.031 179.056 176.094 -0.114 0.000 1.047 114 V CA 1.407 63.714 62.300 0.012 0.000 1.035 114 V CB -0.555 31.270 31.823 0.004 0.000 0.658 114 V HN 0.318 nan 8.190 nan 0.000 0.452 115 L N -0.643 120.463 121.223 -0.194 0.000 2.093 115 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 115 L C 2.613 179.225 176.870 -0.430 0.000 1.085 115 L CA 1.863 56.470 54.840 -0.390 0.000 0.755 115 L CB -0.920 40.570 42.059 -0.948 0.000 0.904 115 L HN 0.481 nan 8.230 nan 0.000 0.435 116 H N -0.050 118.785 119.070 -0.392 0.000 2.353 116 H HA -0.125 4.431 4.556 0.000 0.000 0.300 116 H C 2.258 177.512 175.328 -0.123 0.000 1.090 116 H CA 1.805 57.821 56.048 -0.054 0.000 1.327 116 H CB 0.444 30.235 29.762 0.048 0.000 1.383 116 H HN 0.244 nan 8.280 nan 0.000 0.508 117 S N 0.258 115.856 115.700 -0.171 0.000 2.371 117 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 117 S C 2.157 176.602 174.600 -0.258 0.000 1.029 117 S CA 0.846 58.919 58.200 -0.211 0.000 0.978 117 S CB 0.039 63.132 63.200 -0.178 0.000 0.833 117 S HN 0.472 nan 8.310 nan 0.000 0.466 118 R N -0.012 120.282 120.500 -0.342 0.000 2.210 118 R HA 0.140 4.480 4.340 -0.001 0.000 0.203 118 R C 0.138 175.992 176.300 -0.743 0.000 1.010 118 R CA 0.663 56.426 56.100 -0.560 0.000 1.008 118 R CB 0.146 30.005 30.300 -0.735 0.000 0.923 118 R HN 0.410 nan 8.270 nan 0.000 0.469 119 H N -0.167 118.829 119.070 -0.123 0.000 2.674 119 H HA 0.168 4.724 4.556 -0.001 0.000 0.235 119 H C -1.921 173.389 175.328 -0.031 0.000 1.330 119 H CA -1.695 54.307 56.048 -0.077 0.000 1.052 119 H CB 0.872 30.584 29.762 -0.082 0.000 1.954 119 H HN 0.061 nan 8.280 nan 0.000 0.566 120 P HA -0.155 nan 4.420 nan 0.000 0.216 120 P C 1.744 179.072 177.300 0.047 0.000 1.150 120 P CA 1.457 64.530 63.100 -0.046 0.000 0.843 120 P CB -0.030 31.585 31.700 -0.142 0.000 0.787 121 G N -0.456 108.377 108.800 0.055 0.000 2.471 121 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.219 121 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.219 121 G C 1.329 176.293 174.900 0.107 0.000 1.125 121 G CA 0.345 45.486 45.100 0.067 0.000 0.775 121 G HN 0.283 nan 8.290 nan 0.000 0.548 122 N N -0.770 118.018 118.700 0.147 0.000 2.235 122 N HA 0.175 4.914 4.740 -0.001 0.000 0.231 122 N C -1.010 174.675 175.510 0.292 0.000 1.177 122 N CA -0.275 52.876 53.050 0.169 0.000 0.874 122 N CB 0.828 39.336 38.487 0.035 0.000 1.097 122 N HN 0.197 nan 8.380 nan 0.000 0.518 123 F N 0.910 120.895 119.950 0.058 0.000 2.566 123 F HA 0.427 4.954 4.527 -0.001 0.000 0.352 123 F C 0.752 176.595 175.800 0.072 0.000 1.534 123 F CA -0.887 57.157 58.000 0.073 0.000 1.097 123 F CB 0.197 39.252 39.000 0.093 0.000 1.488 123 F HN -0.147 nan 8.300 nan 0.000 0.562 124 G N 0.492 109.290 108.800 -0.003 0.000 2.553 124 G HA2 0.395 4.355 3.960 -0.001 0.000 0.278 124 G HA3 0.395 4.355 3.960 -0.001 0.000 0.278 124 G C 1.075 175.897 174.900 -0.131 0.000 1.349 124 G CA -0.033 45.051 45.100 -0.026 0.000 1.037 124 G HN 0.524 nan 8.290 nan 0.000 0.508 125 A N -0.525 122.248 122.820 -0.079 0.000 1.892 125 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 125 A C 2.002 179.500 177.584 -0.144 0.000 1.188 125 A CA 2.348 54.324 52.037 -0.103 0.000 0.631 125 A CB -0.547 18.421 19.000 -0.053 0.000 0.822 125 A HN 0.550 nan 8.150 nan 0.000 0.447 126 D N -0.104 120.229 120.400 -0.112 0.000 2.117 126 D HA -0.037 4.603 4.640 -0.001 0.000 0.198 126 D C 2.231 178.441 176.300 -0.150 0.000 0.982 126 D CA 1.497 55.433 54.000 -0.107 0.000 0.828 126 D CB -0.438 40.322 40.800 -0.066 0.000 0.967 126 D HN 0.450 nan 8.370 nan 0.000 0.464 127 A N 0.782 123.489 122.820 -0.188 0.000 1.930 127 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 127 A C 2.146 179.455 177.584 -0.458 0.000 1.175 127 A CA 1.535 53.438 52.037 -0.223 0.000 0.627 127 A CB -0.630 18.287 19.000 -0.139 0.000 0.815 127 A HN 0.212 nan 8.150 nan 0.000 0.443 128 Q N -0.580 118.771 119.800 -0.748 0.000 2.119 128 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 128 Q C 2.014 177.836 176.000 -0.295 0.000 0.972 128 Q CA 1.470 56.788 55.803 -0.808 0.000 0.847 128 Q CB -0.475 27.871 28.738 -0.653 0.000 0.903 128 Q HN 0.588 nan 8.270 nan 0.000 0.433 129 G N 0.204 108.872 108.800 -0.221 0.000 2.418 129 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 129 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 129 G C 1.420 176.242 174.900 -0.131 0.000 1.158 129 G CA 0.813 45.831 45.100 -0.136 0.000 0.771 129 G HN 0.483 nan 8.290 nan 0.000 0.545 130 A N 0.227 122.959 122.820 -0.148 0.000 1.898 130 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 130 A C 2.305 179.806 177.584 -0.138 0.000 1.181 130 A CA 2.167 54.108 52.037 -0.160 0.000 0.620 130 A CB -0.339 18.579 19.000 -0.136 0.000 0.819 130 A HN 0.386 nan 8.150 nan 0.000 0.442 131 M N 0.487 120.057 119.600 -0.051 0.000 2.175 131 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 131 M C 1.659 177.975 176.300 0.026 0.000 1.063 131 M CA 2.103 57.435 55.300 0.053 0.000 1.119 131 M CB -0.777 31.991 32.600 0.281 0.000 1.377 131 M HN 0.501 nan 8.290 nan 0.000 0.415 132 N N 0.056 118.760 118.700 0.006 0.000 2.120 132 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 132 N C 1.712 177.207 175.510 -0.026 0.000 1.024 132 N CA 1.716 54.772 53.050 0.009 0.000 0.852 132 N CB -0.206 38.279 38.487 -0.003 0.000 1.003 132 N HN 0.482 nan 8.380 nan 0.000 0.424 133 K N -0.421 119.931 120.400 -0.079 0.000 2.057 133 K HA -0.020 4.300 4.320 -0.001 0.000 0.207 133 K C 1.835 178.361 176.600 -0.124 0.000 1.049 133 K CA 1.187 57.407 56.287 -0.112 0.000 0.931 133 K CB -0.249 32.148 32.500 -0.172 0.000 0.714 133 K HN 0.259 nan 8.250 nan 0.000 0.440 134 A N 0.980 123.697 122.820 -0.171 0.000 1.930 134 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 134 A C 2.032 179.635 177.584 0.033 0.000 1.175 134 A CA 1.130 53.081 52.037 -0.143 0.000 0.627 134 A CB -0.466 18.422 19.000 -0.187 0.000 0.815 134 A HN 0.301 nan 8.150 nan 0.000 0.443 135 L N -0.776 120.467 121.223 0.034 0.000 2.156 135 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 135 L C 2.479 179.437 176.870 0.147 0.000 1.095 135 L CA 1.069 55.971 54.840 0.105 0.000 0.770 135 L CB -0.473 41.631 42.059 0.075 0.000 0.914 135 L HN 0.467 nan 8.230 nan 0.000 0.439 136 E N 0.094 120.334 120.200 0.066 0.000 2.106 136 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 136 E C 2.111 178.734 176.600 0.039 0.000 0.984 136 E CA 0.885 57.306 56.400 0.035 0.000 0.806 136 E CB -0.084 29.616 29.700 0.001 0.000 0.750 136 E HN 0.274 nan 8.360 nan 0.000 0.458 137 L N 0.869 122.132 121.223 0.068 0.000 2.017 137 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 137 L C 2.207 179.162 176.870 0.142 0.000 1.073 137 L CA 1.525 56.428 54.840 0.104 0.000 0.745 137 L CB -0.568 41.582 42.059 0.150 0.000 0.894 137 L HN 0.057 nan 8.230 nan 0.000 0.432 138 F N 0.636 120.592 119.950 0.011 0.000 2.069 138 F HA -0.242 4.285 4.527 0.000 0.000 0.298 138 F C 2.548 178.279 175.800 -0.115 0.000 1.113 138 F CA 1.948 59.893 58.000 -0.092 0.000 1.214 138 F CB -0.425 38.511 39.000 -0.106 0.000 0.978 138 F HN 0.023 nan 8.300 nan 0.000 0.474 139 R N 0.329 120.681 120.500 -0.246 0.000 2.096 139 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 139 R C 2.400 178.516 176.300 -0.307 0.000 1.127 139 R CA 1.624 57.500 56.100 -0.374 0.000 0.968 139 R CB -0.534 29.680 30.300 -0.144 0.000 0.861 139 R HN 0.351 nan 8.270 nan 0.000 0.440 140 K N 0.883 121.182 120.400 -0.168 0.000 2.057 140 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 140 K C 1.219 177.737 176.600 -0.137 0.000 1.049 140 K CA 1.880 58.094 56.287 -0.122 0.000 0.931 140 K CB 0.066 32.534 32.500 -0.054 0.000 0.714 140 K HN 0.001 nan 8.250 nan 0.000 0.440 141 D N 0.753 121.074 120.400 -0.131 0.000 2.149 141 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 141 D C 1.916 178.093 176.300 -0.205 0.000 0.972 141 D CA 0.697 54.639 54.000 -0.097 0.000 0.835 141 D CB 0.019 40.842 40.800 0.040 0.000 0.966 141 D HN 0.194 nan 8.370 nan 0.000 0.476 142 I N 1.150 121.474 120.570 -0.411 0.000 2.315 142 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 142 I C 2.369 178.186 176.117 -0.500 0.000 1.117 142 I CA 0.621 61.610 61.300 -0.518 0.000 1.404 142 I CB -1.028 36.466 38.000 -0.843 0.000 1.071 142 I HN -0.115 nan 8.210 nan 0.000 0.419 143 A N 0.918 123.478 122.820 -0.433 0.000 1.902 143 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 143 A C 2.576 180.100 177.584 -0.099 0.000 1.181 143 A CA 1.915 53.773 52.037 -0.298 0.000 0.623 143 A CB -0.706 18.168 19.000 -0.209 0.000 0.818 143 A HN 0.411 nan 8.150 nan 0.000 0.443 144 A N -0.646 122.122 122.820 -0.086 0.000 1.933 144 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 144 A C 2.070 179.668 177.584 0.024 0.000 1.175 144 A CA 2.204 54.228 52.037 -0.022 0.000 0.628 144 A CB -0.343 18.643 19.000 -0.023 0.000 0.814 144 A HN 0.373 nan 8.150 nan 0.000 0.444 145 K N -1.235 119.178 120.400 0.022 0.000 2.057 145 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 145 K C 1.715 178.435 176.600 0.199 0.000 1.050 145 K CA 1.069 57.407 56.287 0.085 0.000 0.935 145 K CB -0.590 31.949 32.500 0.066 0.000 0.715 145 K HN 0.504 nan 8.250 nan 0.000 0.439 146 Y N 1.345 121.658 120.300 0.022 0.000 2.114 146 Y HA -0.257 4.292 4.550 -0.002 0.000 0.282 146 Y C 2.234 178.170 175.900 0.061 0.000 1.165 146 Y CA 1.403 59.554 58.100 0.084 0.000 1.148 146 Y CB -0.588 37.928 38.460 0.093 0.000 0.972 146 Y HN 0.088 nan 8.280 nan 0.000 0.504 147 K N 0.400 120.911 120.400 0.185 0.000 2.032 147 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 147 K C 1.907 178.547 176.600 0.066 0.000 1.048 147 K CA 2.000 58.337 56.287 0.084 0.000 0.927 147 K CB -0.184 32.342 32.500 0.044 0.000 0.712 147 K HN 0.364 nan 8.250 nan 0.000 0.441 148 E N 0.317 120.557 120.200 0.068 0.000 2.160 148 E HA -0.174 4.176 4.350 -0.001 0.000 0.195 148 E C 1.790 178.420 176.600 0.049 0.000 0.991 148 E CA 1.027 57.457 56.400 0.049 0.000 0.810 148 E CB -0.001 29.727 29.700 0.047 0.000 0.742 148 E HN 0.339 nan 8.360 nan 0.000 0.466 149 L N -0.790 120.474 121.223 0.068 0.000 2.558 149 L HA 0.131 4.471 4.340 -0.001 0.000 0.225 149 L C 1.323 178.215 176.870 0.035 0.000 1.128 149 L CA 0.386 55.254 54.840 0.046 0.000 0.868 149 L CB 0.199 42.287 42.059 0.049 0.000 1.006 149 L HN 0.296 nan 8.230 nan 0.000 0.454 150 G N -0.726 108.104 108.800 0.050 0.000 2.131 150 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.223 150 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.223 150 G C -0.249 174.697 174.900 0.078 0.000 0.990 150 G CA -0.344 44.781 45.100 0.042 0.000 0.671 150 G HN 0.234 nan 8.290 nan 0.000 0.521 151 Y N 0.768 121.013 120.300 -0.092 0.000 2.341 151 Y HA 0.599 5.150 4.550 0.003 0.000 0.338 151 Y C 1.178 177.031 175.900 -0.078 0.000 0.965 151 Y CA -0.299 57.710 58.100 -0.152 0.000 1.108 151 Y CB 1.598 39.846 38.460 -0.353 0.000 1.180 151 Y HN 0.140 nan 8.280 nan 0.000 0.458 152 Q N 4.513 123.996 119.800 -0.527 0.000 2.050 152 Q HA 0.192 4.532 4.340 -0.001 0.000 0.202 152 Q C 0.795 176.488 176.000 -0.511 0.000 0.980 152 Q CA 1.466 57.016 55.803 -0.422 0.000 0.840 152 Q CB -0.249 28.294 28.738 -0.326 0.000 0.898 152 Q HN 1.144 nan 8.270 nan 0.000 0.424 153 G N 0.000 108.120 108.800 -1.134 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 44.802 45.100 -0.497 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925