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 2myd_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 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.845 31.823 0.036 0.000 1.184 2 L N 3.957 125.123 121.223 -0.095 0.000 2.371 2 L HA 0.721 5.062 4.340 0.001 0.000 0.272 2 L C 1.254 178.051 176.870 -0.122 0.000 1.124 2 L CA 1.086 55.737 54.840 -0.315 0.000 0.816 2 L CB 1.606 43.054 42.059 -1.018 0.000 1.129 2 L HN 1.147 nan 8.230 nan 0.000 0.448 3 S N 0.953 116.591 115.700 -0.105 0.000 2.617 3 S HA 0.100 4.571 4.470 0.001 0.000 0.259 3 S C 0.976 175.636 174.600 0.099 0.000 1.301 3 S CA -0.221 57.988 58.200 0.014 0.000 0.984 3 S CB 0.700 63.897 63.200 -0.006 0.000 0.954 3 S HN 0.641 nan 8.310 nan 0.000 0.572 4 E N 1.069 121.363 120.200 0.155 0.000 2.150 4 E HA 0.054 4.405 4.350 0.001 0.000 0.193 4 E C 2.028 178.721 176.600 0.155 0.000 0.985 4 E CA 1.597 58.123 56.400 0.210 0.000 0.814 4 E CB -1.078 28.705 29.700 0.138 0.000 0.752 4 E HN 0.839 nan 8.360 nan 0.000 0.466 5 G N 0.107 108.954 108.800 0.078 0.000 2.408 5 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 5 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 5 G C 1.394 176.309 174.900 0.026 0.000 1.150 5 G CA 0.738 45.865 45.100 0.046 0.000 0.776 5 G HN 0.308 nan 8.290 nan 0.000 0.542 6 E N -0.515 119.667 120.200 -0.030 0.000 2.107 6 E HA -0.083 4.268 4.350 0.001 0.000 0.191 6 E C 2.131 178.671 176.600 -0.100 0.000 0.982 6 E CA 0.496 56.828 56.400 -0.114 0.000 0.809 6 E CB -0.165 29.393 29.700 -0.236 0.000 0.756 6 E HN 0.699 nan 8.360 nan 0.000 0.459 7 W N 1.445 122.763 121.300 0.030 0.000 2.374 7 W HA -0.143 4.521 4.660 0.008 0.000 0.288 7 W C 2.422 178.972 176.519 0.052 0.000 1.218 7 W CA 0.598 57.965 57.345 0.036 0.000 1.245 7 W CB 0.049 29.527 29.460 0.030 0.000 1.126 7 W HN 0.125 nan 8.180 nan 0.000 0.545 8 Q N 0.234 120.195 119.800 0.269 0.000 2.084 8 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 8 Q C 2.197 178.312 176.000 0.193 0.000 0.978 8 Q CA 1.568 57.491 55.803 0.200 0.000 0.844 8 Q CB -0.542 28.273 28.738 0.129 0.000 0.898 8 Q HN 0.372 nan 8.270 nan 0.000 0.426 9 L N -0.360 120.946 121.223 0.140 0.000 2.043 9 L HA -0.236 4.105 4.340 0.001 0.000 0.212 9 L C 2.324 179.328 176.870 0.223 0.000 1.075 9 L CA 0.917 55.845 54.840 0.146 0.000 0.752 9 L CB -0.524 41.575 42.059 0.067 0.000 0.891 9 L HN 0.126 nan 8.230 nan 0.000 0.432 10 V N -0.125 119.915 119.914 0.209 0.000 2.307 10 V HA -0.270 3.851 4.120 0.001 0.000 0.245 10 V C 2.266 178.533 176.094 0.289 0.000 1.045 10 V CA 1.693 64.141 62.300 0.247 0.000 1.024 10 V CB -0.305 31.649 31.823 0.219 0.000 0.651 10 V HN 0.346 nan 8.190 nan 0.000 0.449 11 L N -0.941 120.453 121.223 0.285 0.000 2.240 11 L HA -0.091 4.250 4.340 0.001 0.000 0.211 11 L C 2.485 179.484 176.870 0.216 0.000 1.106 11 L CA 1.144 56.134 54.840 0.251 0.000 0.793 11 L CB -0.622 41.558 42.059 0.201 0.000 0.927 11 L HN 0.447 nan 8.230 nan 0.000 0.446 12 H N 0.213 119.366 119.070 0.138 0.000 2.321 12 H HA -0.162 4.395 4.556 0.001 0.000 0.300 12 H C 2.126 177.487 175.328 0.055 0.000 1.087 12 H CA 2.181 58.282 56.048 0.088 0.000 1.319 12 H CB 0.054 29.864 29.762 0.080 0.000 1.379 12 H HN 0.166 nan 8.280 nan 0.000 0.501 13 V N -1.774 118.196 119.914 0.092 0.000 2.427 13 V HA -0.180 3.941 4.120 0.001 0.000 0.248 13 V C 2.324 178.319 176.094 -0.165 0.000 1.051 13 V CA 1.728 63.991 62.300 -0.063 0.000 1.048 13 V CB -1.048 30.839 31.823 0.107 0.000 0.666 13 V HN 0.591 nan 8.190 nan 0.000 0.456 14 W N 1.259 122.464 121.300 -0.158 0.000 2.350 14 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 14 W C 2.475 178.861 176.519 -0.222 0.000 1.215 14 W CA 2.305 59.538 57.345 -0.187 0.000 1.236 14 W CB -0.186 29.218 29.460 -0.092 0.000 1.130 14 W HN 0.462 nan 8.180 nan 0.000 0.541 15 A N 0.626 123.390 122.820 -0.093 0.000 2.019 15 A HA -0.204 4.117 4.320 0.001 0.000 0.219 15 A C 1.953 179.355 177.584 -0.303 0.000 1.164 15 A CA 1.482 53.421 52.037 -0.164 0.000 0.644 15 A CB -0.453 18.471 19.000 -0.127 0.000 0.805 15 A HN 0.102 nan 8.150 nan 0.000 0.449 16 K N -0.334 119.808 120.400 -0.431 0.000 2.076 16 K HA 0.034 4.355 4.320 0.001 0.000 0.204 16 K C 1.917 178.180 176.600 -0.561 0.000 1.051 16 K CA 1.108 57.112 56.287 -0.472 0.000 0.949 16 K CB -1.150 30.927 32.500 -0.705 0.000 0.726 16 K HN 0.311 nan 8.250 nan 0.000 0.443 17 V N 2.456 121.836 119.914 -0.889 0.000 2.380 17 V HA -0.236 3.885 4.120 0.001 0.000 0.251 17 V C 2.008 177.581 176.094 -0.868 0.000 1.063 17 V CA 1.825 63.355 62.300 -1.284 0.000 1.055 17 V CB -0.511 30.256 31.823 -1.761 0.000 0.657 17 V HN 0.395 nan 8.190 nan 0.000 0.455 18 E N -0.190 119.613 120.200 -0.661 0.000 2.478 18 E HA -0.051 4.300 4.350 0.001 0.000 0.198 18 E C 2.160 178.638 176.600 -0.204 0.000 1.046 18 E CA 0.758 56.935 56.400 -0.371 0.000 0.870 18 E CB -0.174 29.384 29.700 -0.237 0.000 0.818 18 E HN 0.641 nan 8.360 nan 0.000 0.527 19 A N 1.343 124.053 122.820 -0.184 0.000 2.067 19 A HA -0.121 4.200 4.320 0.001 0.000 0.219 19 A C 0.944 178.504 177.584 -0.040 0.000 1.158 19 A CA 1.016 53.002 52.037 -0.084 0.000 0.661 19 A CB 0.300 19.269 19.000 -0.052 0.000 0.801 19 A HN 0.099 nan 8.150 nan 0.000 0.452 20 D N -1.492 118.892 120.400 -0.026 0.000 2.752 20 D HA 0.280 4.921 4.640 0.001 0.000 0.242 20 D C 0.603 176.957 176.300 0.089 0.000 1.295 20 D CA -0.226 53.803 54.000 0.048 0.000 0.846 20 D CB 0.322 41.175 40.800 0.088 0.000 1.454 20 D HN -0.123 nan 8.370 nan 0.000 0.535 21 V N 1.556 121.454 119.914 -0.027 0.000 2.358 21 V HA -0.126 3.995 4.120 0.001 0.000 0.246 21 V C 2.595 178.692 176.094 0.006 0.000 1.047 21 V CA 2.114 64.378 62.300 -0.060 0.000 1.035 21 V CB -0.672 31.114 31.823 -0.062 0.000 0.658 21 V HN 0.548 nan 8.190 nan 0.000 0.452 22 A N 0.707 123.530 122.820 0.005 0.000 1.902 22 A HA -0.069 4.252 4.320 0.001 0.000 0.217 22 A C 2.416 179.990 177.584 -0.017 0.000 1.181 22 A CA 1.921 53.957 52.037 -0.002 0.000 0.623 22 A CB -1.202 17.796 19.000 -0.003 0.000 0.818 22 A HN 0.521 nan 8.150 nan 0.000 0.443 23 G N -1.444 107.341 108.800 -0.026 0.000 2.408 23 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 23 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 23 G C 1.378 176.191 174.900 -0.145 0.000 1.150 23 G CA 1.242 46.284 45.100 -0.097 0.000 0.776 23 G HN 0.691 nan 8.290 nan 0.000 0.542 24 H N 0.093 119.095 119.070 -0.112 0.000 2.357 24 H HA 0.050 4.606 4.556 0.001 0.000 0.301 24 H C 2.848 178.110 175.328 -0.110 0.000 1.082 24 H CA 1.393 57.365 56.048 -0.128 0.000 1.342 24 H CB -0.277 29.373 29.762 -0.186 0.000 1.389 24 H HN 0.341 nan 8.280 nan 0.000 0.511 25 G N 0.021 108.836 108.800 0.025 0.000 2.446 25 G HA2 -0.305 3.656 3.960 0.001 0.000 0.217 25 G HA3 -0.305 3.656 3.960 0.001 0.000 0.217 25 G C 1.570 176.428 174.900 -0.070 0.000 1.168 25 G CA 0.734 45.823 45.100 -0.018 0.000 0.771 25 G HN 0.379 nan 8.290 nan 0.000 0.551 26 Q N -0.112 119.641 119.800 -0.078 0.000 2.061 26 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 26 Q C 2.277 178.198 176.000 -0.131 0.000 0.984 26 Q CA 1.631 57.367 55.803 -0.112 0.000 0.846 26 Q CB -0.105 28.576 28.738 -0.094 0.000 0.902 26 Q HN 0.355 nan 8.270 nan 0.000 0.421 27 D N 0.196 120.526 120.400 -0.117 0.000 2.123 27 D HA -0.156 4.485 4.640 0.001 0.000 0.196 27 D C 1.839 178.080 176.300 -0.098 0.000 0.992 27 D CA 1.034 54.970 54.000 -0.108 0.000 0.833 27 D CB -0.196 40.531 40.800 -0.121 0.000 0.954 27 D HN 0.308 nan 8.370 nan 0.000 0.455 28 I N 0.370 120.887 120.570 -0.088 0.000 2.202 28 I HA -0.205 3.966 4.170 0.001 0.000 0.242 28 I C 2.435 178.439 176.117 -0.188 0.000 1.091 28 I CA 0.604 61.859 61.300 -0.075 0.000 1.368 28 I CB -0.149 37.839 38.000 -0.019 0.000 1.058 28 I HN -0.024 nan 8.210 nan 0.000 0.410 29 L N 0.399 121.444 121.223 -0.297 0.000 2.042 29 L HA -0.236 4.105 4.340 0.001 0.000 0.210 29 L C 2.544 178.947 176.870 -0.779 0.000 1.076 29 L CA 1.588 56.029 54.840 -0.665 0.000 0.749 29 L CB -0.473 41.185 42.059 -0.668 0.000 0.893 29 L HN 0.254 nan 8.230 nan 0.000 0.432 30 I N -0.552 119.789 120.570 -0.382 0.000 2.252 30 I HA -0.265 3.906 4.170 0.001 0.000 0.245 30 I C 2.799 178.831 176.117 -0.143 0.000 1.102 30 I CA 0.757 61.937 61.300 -0.200 0.000 1.385 30 I CB -0.210 37.720 38.000 -0.117 0.000 1.064 30 I HN 0.222 nan 8.210 nan 0.000 0.414 31 R N 1.479 121.894 120.500 -0.141 0.000 2.081 31 R HA -0.200 4.141 4.340 0.001 0.000 0.235 31 R C 2.121 178.368 176.300 -0.088 0.000 1.131 31 R CA 1.729 57.771 56.100 -0.096 0.000 0.960 31 R CB -0.963 29.306 30.300 -0.050 0.000 0.856 31 R HN 0.275 nan 8.270 nan 0.000 0.436 32 L N -0.390 120.761 121.223 -0.120 0.000 2.017 32 L HA -0.047 4.294 4.340 0.001 0.000 0.208 32 L C 1.864 178.779 176.870 0.074 0.000 1.073 32 L CA 1.787 56.613 54.840 -0.024 0.000 0.745 32 L CB -0.655 41.334 42.059 -0.116 0.000 0.894 32 L HN 0.126 nan 8.230 nan 0.000 0.432 33 F N 0.246 120.179 119.950 -0.028 0.000 2.234 33 F HA -0.090 4.437 4.527 0.001 0.000 0.299 33 F C 2.418 178.168 175.800 -0.082 0.000 1.087 33 F CA 1.001 58.972 58.000 -0.048 0.000 1.340 33 F CB -0.924 38.023 39.000 -0.088 0.000 1.031 33 F HN 0.144 nan 8.300 nan 0.000 0.500 34 K N -0.426 120.020 120.400 0.078 0.000 2.076 34 K HA -0.047 4.274 4.320 0.001 0.000 0.204 34 K C 2.208 178.726 176.600 -0.136 0.000 1.051 34 K CA 1.339 57.607 56.287 -0.032 0.000 0.949 34 K CB -0.221 32.248 32.500 -0.052 0.000 0.726 34 K HN 0.067 nan 8.250 nan 0.000 0.443 35 S N -0.034 115.536 115.700 -0.217 0.000 2.387 35 S HA -0.051 4.420 4.470 0.001 0.000 0.226 35 S C 0.466 174.573 174.600 -0.821 0.000 1.026 35 S CA 0.807 58.705 58.200 -0.504 0.000 0.972 35 S CB -0.033 62.828 63.200 -0.565 0.000 0.814 35 S HN 0.316 nan 8.310 nan 0.000 0.477 36 H N -0.167 118.784 119.070 -0.199 0.000 2.569 36 H HA 0.264 4.819 4.556 -0.000 0.000 0.247 36 H C -2.398 172.868 175.328 -0.104 0.000 1.346 36 H CA -1.728 54.153 56.048 -0.277 0.000 1.502 36 H CB 0.959 30.375 29.762 -0.576 0.000 1.512 36 H HN 0.150 nan 8.280 nan 0.000 0.502 37 P HA -0.200 nan 4.420 nan 0.000 0.218 37 P C 1.817 179.133 177.300 0.027 0.000 1.148 37 P CA 1.120 64.225 63.100 0.009 0.000 0.822 37 P CB 0.424 32.112 31.700 -0.020 0.000 0.784 38 E N 0.276 120.498 120.200 0.036 0.000 2.219 38 E HA -0.223 4.128 4.350 0.001 0.000 0.198 38 E C 1.442 178.074 176.600 0.053 0.000 0.998 38 E CA 2.273 58.716 56.400 0.071 0.000 0.818 38 E CB -1.672 28.105 29.700 0.130 0.000 0.741 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.403 114.138 114.554 -0.020 0.000 2.867 39 T HA -0.120 4.231 4.350 0.001 0.000 0.268 39 T C 1.984 176.855 174.700 0.284 0.000 1.057 39 T CA 1.049 63.175 62.100 0.042 0.000 1.136 39 T CB -0.360 68.588 68.868 0.134 0.000 0.874 39 T HN 0.145 nan 8.240 nan 0.000 0.466 40 L N 1.465 122.749 121.223 0.101 0.000 2.141 40 L HA 0.166 4.507 4.340 0.001 0.000 0.209 40 L C 2.383 179.272 176.870 0.032 0.000 1.094 40 L CA 1.697 56.409 54.840 -0.214 0.000 0.763 40 L CB -0.980 40.801 42.059 -0.464 0.000 0.908 40 L HN 0.161 nan 8.230 nan 0.000 0.437 41 E N -0.410 119.829 120.200 0.064 0.000 2.333 41 E HA -0.169 4.181 4.350 0.001 0.000 0.198 41 E C 1.820 178.474 176.600 0.089 0.000 1.007 41 E CA 0.689 57.134 56.400 0.075 0.000 0.845 41 E CB -0.075 29.671 29.700 0.077 0.000 0.766 41 E HN 0.265 nan 8.360 nan 0.000 0.507 42 K N -0.528 119.934 120.400 0.104 0.000 2.365 42 K HA -0.019 4.302 4.320 0.001 0.000 0.199 42 K C -0.244 176.231 176.600 -0.209 0.000 1.045 42 K CA 0.330 56.585 56.287 -0.055 0.000 0.962 42 K CB -0.023 32.400 32.500 -0.129 0.000 0.759 42 K HN 0.126 nan 8.250 nan 0.000 0.469 43 F N 1.442 121.397 119.950 0.008 0.000 2.308 43 F HA 0.142 4.669 4.527 0.000 0.000 0.370 43 F C 1.128 176.862 175.800 -0.109 0.000 1.100 43 F CA -0.706 57.248 58.000 -0.076 0.000 1.108 43 F CB 1.120 40.112 39.000 -0.014 0.000 1.293 43 F HN -0.161 nan 8.300 nan 0.000 0.478 44 D N 1.681 122.089 120.400 0.014 0.000 2.182 44 D HA -0.181 4.460 4.640 0.001 0.000 0.201 44 D C 2.286 178.579 176.300 -0.013 0.000 0.986 44 D CA 1.165 55.166 54.000 0.003 0.000 0.847 44 D CB 0.026 40.813 40.800 -0.022 0.000 0.942 44 D HN 0.525 nan 8.370 nan 0.000 0.467 45 R N -0.370 120.043 120.500 -0.145 0.000 2.307 45 R HA -0.030 4.311 4.340 0.001 0.000 0.199 45 R C 0.825 177.008 176.300 -0.195 0.000 1.000 45 R CA 0.726 56.675 56.100 -0.251 0.000 1.023 45 R CB -0.207 29.805 30.300 -0.479 0.000 0.908 45 R HN 0.110 nan 8.270 nan 0.000 0.473 46 F N 0.654 120.645 119.950 0.069 0.000 2.728 46 F HA 0.401 4.929 4.527 0.001 0.000 0.314 46 F C 1.638 177.292 175.800 -0.244 0.000 1.094 46 F CA -0.867 57.050 58.000 -0.138 0.000 1.217 46 F CB 0.242 39.059 39.000 -0.305 0.000 1.056 46 F HN -0.164 nan 8.300 nan 0.000 0.577 47 K N 0.519 120.971 120.400 0.086 0.000 2.211 47 K HA -0.187 4.134 4.320 0.001 0.000 0.204 47 K C 1.986 178.581 176.600 -0.008 0.000 1.047 47 K CA 1.532 57.832 56.287 0.021 0.000 0.935 47 K CB -0.368 32.169 32.500 0.062 0.000 0.728 47 K HN 0.459 nan 8.250 nan 0.000 0.452 48 H N 0.023 119.108 119.070 0.025 0.000 2.524 48 H HA 0.010 4.567 4.556 0.002 0.000 0.282 48 H C 0.456 175.790 175.328 0.011 0.000 1.016 48 H CA 0.190 56.248 56.048 0.017 0.000 1.270 48 H CB -0.592 29.183 29.762 0.023 0.000 1.394 48 H HN 0.042 nan 8.280 nan 0.000 0.568 49 L N 2.164 123.100 121.223 -0.479 0.000 2.369 49 L HA 0.094 4.435 4.340 0.001 0.000 0.279 49 L C 1.252 178.029 176.870 -0.154 0.000 1.108 49 L CA 0.010 54.653 54.840 -0.327 0.000 0.852 49 L CB 0.967 42.811 42.059 -0.358 0.000 1.169 49 L HN 0.106 nan 8.230 nan 0.000 0.452 50 K N 1.033 121.384 120.400 -0.082 0.000 2.365 50 K HA 0.115 4.436 4.320 0.001 0.000 0.195 50 K C 0.696 177.270 176.600 -0.042 0.000 1.079 50 K CA 0.422 56.679 56.287 -0.050 0.000 0.979 50 K CB 0.819 33.306 32.500 -0.021 0.000 0.929 50 K HN 0.769 nan 8.250 nan 0.000 0.523 51 T N -2.391 112.139 114.554 -0.040 0.000 2.926 51 T HA 0.217 4.567 4.350 0.001 0.000 0.289 51 T C 0.940 175.620 174.700 -0.034 0.000 1.054 51 T CA -0.801 61.280 62.100 -0.031 0.000 1.015 51 T CB 2.471 71.326 68.868 -0.022 0.000 1.167 51 T HN 0.048 nan 8.240 nan 0.000 0.526 52 E N 0.350 120.532 120.200 -0.030 0.000 2.077 52 E HA -0.084 4.266 4.350 0.001 0.000 0.193 52 E C 2.259 178.839 176.600 -0.033 0.000 0.989 52 E CA 1.240 57.621 56.400 -0.031 0.000 0.800 52 E CB -0.569 29.112 29.700 -0.032 0.000 0.746 52 E HN 0.765 nan 8.360 nan 0.000 0.452 53 A N 1.058 123.861 122.820 -0.028 0.000 1.908 53 A HA -0.250 4.071 4.320 0.001 0.000 0.218 53 A C 1.938 179.509 177.584 -0.022 0.000 1.181 53 A CA 1.801 53.824 52.037 -0.024 0.000 0.627 53 A CB -0.559 18.431 19.000 -0.018 0.000 0.818 53 A HN 0.357 nan 8.150 nan 0.000 0.445 54 E N -0.832 119.354 120.200 -0.023 0.000 2.110 54 E HA -0.160 4.191 4.350 0.001 0.000 0.193 54 E C 2.091 178.668 176.600 -0.038 0.000 0.988 54 E CA 1.347 57.735 56.400 -0.020 0.000 0.804 54 E CB -0.236 29.450 29.700 -0.024 0.000 0.745 54 E HN 0.676 nan 8.360 nan 0.000 0.458 55 M N 0.415 119.982 119.600 -0.056 0.000 2.099 55 M HA -0.159 4.322 4.480 0.001 0.000 0.262 55 M C 2.156 178.414 176.300 -0.070 0.000 1.067 55 M CA 1.425 56.679 55.300 -0.077 0.000 1.124 55 M CB -0.137 32.430 32.600 -0.055 0.000 1.353 55 M HN -0.097 nan 8.290 nan 0.000 0.410 56 K N 0.241 120.609 120.400 -0.054 0.000 2.211 56 K HA -0.127 4.194 4.320 0.001 0.000 0.204 56 K C 1.816 178.396 176.600 -0.034 0.000 1.047 56 K CA 1.417 57.675 56.287 -0.049 0.000 0.935 56 K CB -0.186 32.288 32.500 -0.044 0.000 0.728 56 K HN 0.324 nan 8.250 nan 0.000 0.452 57 A N 0.481 123.288 122.820 -0.021 0.000 2.123 57 A HA 0.012 4.332 4.320 0.001 0.000 0.214 57 A C 1.036 178.626 177.584 0.011 0.000 1.152 57 A CA 0.118 52.153 52.037 -0.003 0.000 0.728 57 A CB 0.149 19.152 19.000 0.005 0.000 0.814 57 A HN 0.147 nan 8.150 nan 0.000 0.464 58 S N 0.087 115.791 115.700 0.007 0.000 2.455 58 S HA 0.194 4.665 4.470 0.001 0.000 0.278 58 S C 0.917 175.543 174.600 0.044 0.000 1.216 58 S CA -0.126 58.099 58.200 0.041 0.000 1.055 58 S CB 0.760 63.981 63.200 0.036 0.000 0.939 58 S HN 0.434 nan 8.310 nan 0.000 0.494 59 E N 3.873 124.114 120.200 0.068 0.000 2.208 59 E HA -0.074 4.277 4.350 0.001 0.000 0.193 59 E C 1.273 177.936 176.600 0.106 0.000 0.988 59 E CA 1.432 57.871 56.400 0.066 0.000 0.828 59 E CB -0.088 29.647 29.700 0.058 0.000 0.763 59 E HN 0.828 nan 8.360 nan 0.000 0.478 60 D N -0.961 119.535 120.400 0.161 0.000 2.123 60 D HA -0.134 4.507 4.640 0.001 0.000 0.200 60 D C 1.793 178.288 176.300 0.325 0.000 0.976 60 D CA 0.756 54.902 54.000 0.243 0.000 0.831 60 D CB -0.127 40.846 40.800 0.288 0.000 0.974 60 D HN 0.222 nan 8.370 nan 0.000 0.469 61 L N 1.358 122.709 121.223 0.215 0.000 1.989 61 L HA -0.157 4.183 4.340 0.001 0.000 0.211 61 L C 2.130 178.992 176.870 -0.014 0.000 1.071 61 L CA 1.991 56.748 54.840 -0.140 0.000 0.749 61 L CB -0.970 40.833 42.059 -0.427 0.000 0.890 61 L HN -0.010 nan 8.230 nan 0.000 0.431 62 K N -0.554 119.847 120.400 0.003 0.000 2.074 62 K HA -0.267 4.054 4.320 0.001 0.000 0.209 62 K C 2.267 178.904 176.600 0.062 0.000 1.048 62 K CA 1.962 58.256 56.287 0.012 0.000 0.926 62 K CB -0.141 32.363 32.500 0.007 0.000 0.713 62 K HN 0.279 nan 8.250 nan 0.000 0.444 63 K N -0.840 119.628 120.400 0.112 0.000 2.063 63 K HA -0.216 4.105 4.320 0.001 0.000 0.208 63 K C 2.146 178.850 176.600 0.172 0.000 1.048 63 K CA 1.885 58.251 56.287 0.131 0.000 0.928 63 K CB -0.186 32.406 32.500 0.153 0.000 0.713 63 K HN 0.300 nan 8.250 nan 0.000 0.442 64 H N -0.664 118.496 119.070 0.150 0.000 2.502 64 H HA 0.061 4.617 4.556 0.001 0.000 0.283 64 H C 1.769 177.169 175.328 0.120 0.000 1.015 64 H CA 1.246 57.405 56.048 0.184 0.000 1.298 64 H CB -0.124 29.845 29.762 0.345 0.000 1.411 64 H HN 0.273 nan 8.280 nan 0.000 0.556 65 G N -0.042 108.805 108.800 0.079 0.000 2.476 65 G HA2 -0.270 3.691 3.960 0.001 0.000 0.218 65 G HA3 -0.270 3.691 3.960 0.001 0.000 0.218 65 G C 1.761 176.651 174.900 -0.016 0.000 1.164 65 G CA 1.321 46.417 45.100 -0.007 0.000 0.768 65 G HN 0.357 nan 8.290 nan 0.000 0.560 66 V N 0.800 120.716 119.914 0.003 0.000 2.343 66 V HA -0.196 3.925 4.120 0.001 0.000 0.247 66 V C 3.132 179.224 176.094 -0.004 0.000 1.051 66 V CA 2.342 64.646 62.300 0.007 0.000 1.036 66 V CB -0.976 30.860 31.823 0.021 0.000 0.654 66 V HN 0.397 nan 8.190 nan 0.000 0.451 67 T N 0.252 114.781 114.554 -0.042 0.000 2.652 67 T HA -0.201 4.150 4.350 0.001 0.000 0.267 67 T C 1.947 176.602 174.700 -0.075 0.000 1.039 67 T CA 1.971 64.027 62.100 -0.072 0.000 1.153 67 T CB -0.304 68.466 68.868 -0.164 0.000 0.863 67 T HN 0.299 nan 8.240 nan 0.000 0.428 68 V N 1.606 121.438 119.914 -0.137 0.000 2.295 68 V HA -0.126 3.995 4.120 0.001 0.000 0.246 68 V C 2.538 178.649 176.094 0.030 0.000 1.049 68 V CA 1.534 63.808 62.300 -0.042 0.000 1.024 68 V CB -0.743 31.068 31.823 -0.020 0.000 0.648 68 V HN 0.446 nan 8.190 nan 0.000 0.447 69 L N -0.340 120.922 121.223 0.064 0.000 2.141 69 L HA -0.148 4.193 4.340 0.001 0.000 0.209 69 L C 2.570 179.572 176.870 0.220 0.000 1.094 69 L CA 1.734 56.685 54.840 0.185 0.000 0.763 69 L CB -0.948 41.189 42.059 0.129 0.000 0.908 69 L HN 0.384 nan 8.230 nan 0.000 0.437 70 T N -0.149 114.473 114.554 0.112 0.000 2.857 70 T HA -0.063 4.287 4.350 0.001 0.000 0.266 70 T C 2.016 176.751 174.700 0.058 0.000 1.048 70 T CA 1.155 63.315 62.100 0.100 0.000 1.139 70 T CB -0.013 68.891 68.868 0.059 0.000 0.874 70 T HN 0.428 nan 8.240 nan 0.000 0.455 71 A N 1.271 124.109 122.820 0.030 0.000 1.873 71 A HA 0.039 4.360 4.320 0.001 0.000 0.215 71 A C 2.207 179.744 177.584 -0.078 0.000 1.186 71 A CA 1.122 53.158 52.037 -0.002 0.000 0.616 71 A CB -0.782 18.231 19.000 0.021 0.000 0.823 71 A HN 0.404 nan 8.150 nan 0.000 0.442 72 L N 0.221 121.372 121.223 -0.119 0.000 2.017 72 L HA -0.016 4.325 4.340 0.001 0.000 0.208 72 L C 2.412 179.011 176.870 -0.452 0.000 1.073 72 L CA 2.341 56.982 54.840 -0.332 0.000 0.745 72 L CB -1.078 40.788 42.059 -0.322 0.000 0.894 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -0.949 107.677 108.800 -0.291 0.000 2.469 73 G HA2 -0.318 3.643 3.960 0.001 0.000 0.219 73 G HA3 -0.318 3.643 3.960 0.001 0.000 0.219 73 G C 1.608 176.359 174.900 -0.248 0.000 1.150 73 G CA 0.903 45.783 45.100 -0.367 0.000 0.763 73 G HN 0.652 nan 8.290 nan 0.000 0.561 74 A N 0.361 123.112 122.820 -0.116 0.000 1.972 74 A HA 0.067 4.388 4.320 0.001 0.000 0.219 74 A C 2.390 179.909 177.584 -0.109 0.000 1.169 74 A CA 1.294 53.283 52.037 -0.080 0.000 0.635 74 A CB -0.277 18.705 19.000 -0.030 0.000 0.810 74 A HN 0.416 nan 8.150 nan 0.000 0.446 75 I N -0.612 119.864 120.570 -0.157 0.000 2.277 75 I HA -0.181 3.990 4.170 0.001 0.000 0.243 75 I C 2.291 178.322 176.117 -0.144 0.000 1.094 75 I CA 0.787 62.016 61.300 -0.119 0.000 1.393 75 I CB -0.279 37.613 38.000 -0.179 0.000 1.078 75 I HN 0.258 nan 8.210 nan 0.000 0.417 76 L N 0.566 121.621 121.223 -0.280 0.000 2.079 76 L HA -0.241 4.100 4.340 0.001 0.000 0.210 76 L C 2.229 178.943 176.870 -0.260 0.000 1.081 76 L CA 1.586 56.284 54.840 -0.238 0.000 0.752 76 L CB -0.566 41.209 42.059 -0.473 0.000 0.896 76 L HN 0.214 nan 8.230 nan 0.000 0.433 77 K N -0.440 119.816 120.400 -0.239 0.000 2.486 77 K HA -0.057 4.264 4.320 0.001 0.000 0.194 77 K C 1.646 178.114 176.600 -0.220 0.000 1.033 77 K CA 0.300 56.471 56.287 -0.194 0.000 1.004 77 K CB 0.195 32.626 32.500 -0.115 0.000 0.798 77 K HN 0.093 nan 8.250 nan 0.000 0.495 78 K N 0.899 121.171 120.400 -0.215 0.000 2.459 78 K HA 0.008 4.329 4.320 0.001 0.000 0.193 78 K C -0.151 176.265 176.600 -0.308 0.000 1.030 78 K CA 0.325 56.509 56.287 -0.171 0.000 1.026 78 K CB 0.141 32.610 32.500 -0.051 0.000 0.809 78 K HN 0.051 nan 8.250 nan 0.000 0.504 79 K N 0.268 120.233 120.400 -0.725 0.000 3.490 79 K HA -0.262 4.059 4.320 0.001 0.000 0.273 79 K C 0.704 176.764 176.600 -0.899 0.000 0.916 79 K CA 0.311 55.624 56.287 -1.623 0.000 0.718 79 K CB -1.907 29.747 32.500 -1.410 0.000 1.477 79 K HN 0.511 nan 8.250 nan 0.000 0.452 80 G N -0.282 108.216 108.800 -0.502 0.000 2.253 80 G HA2 -0.334 3.627 3.960 0.001 0.000 0.251 80 G HA3 -0.334 3.627 3.960 0.001 0.000 0.251 80 G C -0.097 174.299 174.900 -0.840 0.000 0.998 80 G CA 0.449 45.295 45.100 -0.424 0.000 0.621 80 G HN 0.625 nan 8.290 nan 0.000 0.524 81 H N 1.139 119.987 119.070 -0.369 0.000 2.640 81 H HA 0.438 4.995 4.556 0.002 0.000 0.220 81 H C 1.248 176.468 175.328 -0.180 0.000 1.852 81 H CA 0.395 56.283 56.048 -0.268 0.000 1.275 81 H CB -0.533 29.123 29.762 -0.176 0.000 1.675 81 H HN 0.768 nan 8.280 nan 0.000 0.523 82 H N -1.021 118.049 119.070 0.000 0.000 2.469 82 H HA 0.209 4.765 4.556 0.000 0.000 0.286 82 H C 0.297 175.642 175.328 0.027 0.000 1.106 82 H CA -0.157 55.897 56.048 0.010 0.000 1.055 82 H CB 0.471 30.239 29.762 0.010 0.000 1.618 82 H HN 0.279 nan 8.280 nan 0.000 0.559 83 E N 2.245 122.545 120.200 0.166 0.000 2.038 83 E HA -0.143 4.208 4.350 0.001 0.000 0.195 83 E C 2.482 179.146 176.600 0.108 0.000 1.000 83 E CA 1.884 58.367 56.400 0.138 0.000 0.803 83 E CB -0.155 29.588 29.700 0.071 0.000 0.750 83 E HN 0.599 nan 8.360 nan 0.000 0.448 84 A N 0.646 123.515 122.820 0.081 0.000 1.972 84 A HA -0.214 4.107 4.320 0.001 0.000 0.219 84 A C 1.856 179.478 177.584 0.065 0.000 1.169 84 A CA 1.749 53.822 52.037 0.061 0.000 0.635 84 A CB -0.390 18.637 19.000 0.044 0.000 0.810 84 A HN 0.122 nan 8.150 nan 0.000 0.446 85 E N -0.830 119.417 120.200 0.079 0.000 2.170 85 E HA 0.071 4.422 4.350 0.001 0.000 0.191 85 E C 1.841 178.483 176.600 0.070 0.000 0.981 85 E CA 0.531 56.971 56.400 0.067 0.000 0.830 85 E CB -0.176 29.559 29.700 0.059 0.000 0.775 85 E HN 0.590 nan 8.360 nan 0.000 0.470 86 L N 0.448 121.717 121.223 0.077 0.000 2.162 86 L HA -0.014 4.327 4.340 0.001 0.000 0.205 86 L C 2.160 179.059 176.870 0.049 0.000 1.086 86 L CA 1.067 55.937 54.840 0.049 0.000 0.778 86 L CB -0.001 42.064 42.059 0.010 0.000 0.928 86 L HN -0.026 nan 8.230 nan 0.000 0.446 87 K N 0.225 120.661 120.400 0.058 0.000 2.009 87 K HA -0.164 4.157 4.320 0.001 0.000 0.210 87 K C -0.692 175.937 176.600 0.048 0.000 1.049 87 K CA 2.016 58.332 56.287 0.049 0.000 0.929 87 K CB -0.974 31.554 32.500 0.046 0.000 0.714 87 K HN 0.216 nan 8.250 nan 0.000 0.440 88 P HA -0.153 nan 4.420 nan 0.000 0.218 88 P C 1.332 178.688 177.300 0.093 0.000 1.149 88 P CA 1.020 64.155 63.100 0.059 0.000 0.817 88 P CB 0.034 31.772 31.700 0.063 0.000 0.785 89 L N -0.903 120.387 121.223 0.112 0.000 2.027 89 L HA -0.133 4.208 4.340 0.001 0.000 0.206 89 L C 2.282 179.261 176.870 0.182 0.000 1.074 89 L CA 1.722 56.662 54.840 0.167 0.000 0.745 89 L CB -0.820 41.296 42.059 0.096 0.000 0.898 89 L HN -0.067 nan 8.230 nan 0.000 0.433 90 A N -0.715 122.165 122.820 0.101 0.000 1.902 90 A HA -0.283 4.038 4.320 0.001 0.000 0.217 90 A C 2.078 179.680 177.584 0.029 0.000 1.181 90 A CA 1.797 53.921 52.037 0.144 0.000 0.623 90 A CB -0.599 18.478 19.000 0.130 0.000 0.818 90 A HN 0.595 nan 8.150 nan 0.000 0.443 91 Q N 0.089 119.883 119.800 -0.010 0.000 2.045 91 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 91 Q C 2.561 178.459 176.000 -0.169 0.000 0.991 91 Q CA 2.447 58.188 55.803 -0.103 0.000 0.851 91 Q CB -0.345 28.361 28.738 -0.053 0.000 0.911 91 Q HN 0.873 nan 8.270 nan 0.000 0.418 92 S N -0.262 115.395 115.700 -0.071 0.000 2.368 92 S HA -0.177 4.294 4.470 0.001 0.000 0.224 92 S C 1.596 175.994 174.600 -0.338 0.000 1.029 92 S CA 1.336 59.402 58.200 -0.223 0.000 0.988 92 S CB -0.473 62.681 63.200 -0.078 0.000 0.838 92 S HN 0.409 nan 8.310 nan 0.000 0.462 93 H N 1.700 120.724 119.070 -0.077 0.000 2.462 93 H HA 0.411 4.968 4.556 0.002 0.000 0.292 93 H C 2.357 177.552 175.328 -0.222 0.000 1.049 93 H CA 1.021 57.092 56.048 0.038 0.000 1.334 93 H CB -0.440 29.460 29.762 0.229 0.000 1.404 93 H HN 0.590 nan 8.280 nan 0.000 0.544 94 A N -0.154 122.377 122.820 -0.481 0.000 1.874 94 A HA -0.112 4.209 4.320 0.001 0.000 0.214 94 A C 2.432 179.332 177.584 -1.141 0.000 1.189 94 A CA 1.839 53.195 52.037 -1.135 0.000 0.615 94 A CB -0.696 17.392 19.000 -1.521 0.000 0.830 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 T N -3.135 110.906 114.554 -0.854 0.000 3.033 95 T HA 0.076 4.427 4.350 0.001 0.000 0.248 95 T C 1.794 176.267 174.700 -0.379 0.000 1.040 95 T CA 1.444 63.145 62.100 -0.666 0.000 1.133 95 T CB 0.046 68.658 68.868 -0.426 0.000 0.895 95 T HN 0.294 nan 8.240 nan 0.000 0.465 96 K N 0.327 120.462 120.400 -0.442 0.000 2.172 96 K HA 0.119 4.440 4.320 0.001 0.000 0.203 96 K C 2.211 178.571 176.600 -0.401 0.000 1.040 96 K CA 0.855 56.884 56.287 -0.429 0.000 0.974 96 K CB -0.363 31.792 32.500 -0.574 0.000 0.857 96 K HN 0.356 nan 8.250 nan 0.000 0.464 97 H N 0.651 119.584 119.070 -0.227 0.000 2.502 97 H HA 0.176 4.732 4.556 0.001 0.000 0.283 97 H C 0.064 175.294 175.328 -0.163 0.000 1.015 97 H CA 0.840 56.749 56.048 -0.232 0.000 1.298 97 H CB 0.134 29.676 29.762 -0.367 0.000 1.411 97 H HN 0.054 nan 8.280 nan 0.000 0.556 98 K N 0.361 120.699 120.400 -0.104 0.000 3.372 98 K HA -0.109 4.212 4.320 0.001 0.000 0.272 98 K C -1.226 175.364 176.600 -0.017 0.000 1.037 98 K CA 0.085 56.332 56.287 -0.066 0.000 0.777 98 K CB -1.383 31.103 32.500 -0.022 0.000 1.347 98 K HN 0.147 nan 8.250 nan 0.000 0.460 99 I N 1.684 122.277 120.570 0.040 0.000 2.307 99 I HA 0.244 4.415 4.170 0.001 0.000 0.289 99 I C -1.817 174.328 176.117 0.047 0.000 1.021 99 I CA -2.970 58.375 61.300 0.075 0.000 1.224 99 I CB 0.422 38.603 38.000 0.302 0.000 1.376 99 I HN 0.003 nan 8.210 nan 0.000 0.470 100 P HA 0.096 nan 4.420 nan 0.000 0.268 100 P C 1.306 178.493 177.300 -0.187 0.000 1.208 100 P CA -0.248 62.721 63.100 -0.217 0.000 0.777 100 P CB 1.142 32.562 31.700 -0.467 0.000 0.875 101 I N 1.263 121.719 120.570 -0.189 0.000 2.454 101 I HA -0.205 3.966 4.170 0.001 0.000 0.254 101 I C 2.039 178.005 176.117 -0.251 0.000 1.156 101 I CA 1.683 62.795 61.300 -0.314 0.000 1.433 101 I CB -1.053 36.732 38.000 -0.359 0.000 1.082 101 I HN 0.463 nan 8.210 nan 0.000 0.432 102 K N 0.853 121.102 120.400 -0.252 0.000 2.103 102 K HA -0.210 4.111 4.320 0.001 0.000 0.207 102 K C 2.080 178.327 176.600 -0.589 0.000 1.048 102 K CA 1.523 57.588 56.287 -0.370 0.000 0.930 102 K CB -0.295 32.027 32.500 -0.297 0.000 0.716 102 K HN 0.121 nan 8.250 nan 0.000 0.444 103 Y N 0.647 120.649 120.300 -0.496 0.000 2.274 103 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 103 Y C 1.828 177.648 175.900 -0.135 0.000 1.145 103 Y CA 0.707 58.637 58.100 -0.282 0.000 1.203 103 Y CB -0.529 37.974 38.460 0.071 0.000 0.984 103 Y HN 0.017 nan 8.280 nan 0.000 0.533 104 L N -0.367 120.872 121.223 0.027 0.000 2.217 104 L HA -0.154 4.187 4.340 0.001 0.000 0.211 104 L C 2.401 179.281 176.870 0.016 0.000 1.107 104 L CA 1.343 56.209 54.840 0.044 0.000 0.783 104 L CB -0.449 41.570 42.059 -0.066 0.000 0.919 104 L HN 0.187 nan 8.230 nan 0.000 0.442 105 E N 0.513 120.645 120.200 -0.114 0.000 2.072 105 E HA -0.215 4.135 4.350 0.001 0.000 0.191 105 E C 2.193 178.809 176.600 0.027 0.000 0.985 105 E CA 1.268 57.617 56.400 -0.086 0.000 0.801 105 E CB 0.009 29.600 29.700 -0.182 0.000 0.750 105 E HN 0.302 nan 8.360 nan 0.000 0.452 106 F N 1.132 121.061 119.950 -0.036 0.000 2.095 106 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 106 F C 2.430 178.239 175.800 0.014 0.000 1.104 106 F CA 0.854 58.772 58.000 -0.137 0.000 1.232 106 F CB -0.896 37.858 39.000 -0.410 0.000 0.987 106 F HN 0.132 nan 8.300 nan 0.000 0.475 107 I N -0.865 119.849 120.570 0.240 0.000 2.439 107 I HA -0.255 3.916 4.170 0.001 0.000 0.251 107 I C 2.268 178.484 176.117 0.165 0.000 1.139 107 I CA 0.867 62.282 61.300 0.192 0.000 1.438 107 I CB -0.237 37.878 38.000 0.193 0.000 1.085 107 I HN 0.011 nan 8.210 nan 0.000 0.427 108 S N 0.852 116.649 115.700 0.162 0.000 2.365 108 S HA -0.211 4.260 4.470 0.001 0.000 0.225 108 S C 1.793 176.489 174.600 0.161 0.000 1.039 108 S CA 1.476 59.766 58.200 0.150 0.000 1.033 108 S CB -0.293 62.989 63.200 0.136 0.000 0.887 108 S HN 0.495 nan 8.310 nan 0.000 0.447 109 E N 1.248 121.554 120.200 0.177 0.000 2.150 109 E HA 0.016 4.367 4.350 0.001 0.000 0.193 109 E C 2.270 178.988 176.600 0.197 0.000 0.985 109 E CA 0.925 57.439 56.400 0.189 0.000 0.814 109 E CB -0.459 29.364 29.700 0.205 0.000 0.752 109 E HN 0.508 nan 8.360 nan 0.000 0.466 110 A N 1.103 124.029 122.820 0.177 0.000 1.930 110 A HA -0.099 4.222 4.320 0.001 0.000 0.217 110 A C 2.299 179.975 177.584 0.154 0.000 1.175 110 A CA 0.828 52.955 52.037 0.149 0.000 0.627 110 A CB -0.513 18.544 19.000 0.095 0.000 0.815 110 A HN 0.156 nan 8.150 nan 0.000 0.443 111 I N -0.515 120.140 120.570 0.142 0.000 2.252 111 I HA -0.235 3.936 4.170 0.001 0.000 0.245 111 I C 2.261 178.451 176.117 0.122 0.000 1.102 111 I CA 1.274 62.652 61.300 0.129 0.000 1.385 111 I CB -0.317 37.770 38.000 0.145 0.000 1.064 111 I HN 0.278 nan 8.210 nan 0.000 0.414 112 I N 0.025 120.701 120.570 0.177 0.000 2.315 112 I HA -0.317 3.854 4.170 0.001 0.000 0.248 112 I C 2.637 178.892 176.117 0.231 0.000 1.117 112 I CA 1.348 62.790 61.300 0.237 0.000 1.404 112 I CB -0.453 37.721 38.000 0.291 0.000 1.071 112 I HN 0.255 nan 8.210 nan 0.000 0.419 113 H N 0.332 119.489 119.070 0.144 0.000 2.352 113 H HA -0.143 4.413 4.556 -0.001 0.000 0.299 113 H C 2.120 177.507 175.328 0.099 0.000 1.097 113 H CA 1.938 58.065 56.048 0.132 0.000 1.311 113 H CB 0.019 29.831 29.762 0.085 0.000 1.377 113 H HN 0.049 nan 8.280 nan 0.000 0.504 114 V N 0.347 120.291 119.914 0.049 0.000 2.488 114 V HA -0.174 3.947 4.120 0.001 0.000 0.246 114 V C 2.552 178.592 176.094 -0.090 0.000 1.046 114 V CA 1.393 63.674 62.300 -0.032 0.000 1.053 114 V CB -0.433 31.399 31.823 0.015 0.000 0.679 114 V HN 0.410 nan 8.190 nan 0.000 0.458 115 L N -0.384 120.763 121.223 -0.127 0.000 2.083 115 L HA -0.214 4.127 4.340 0.001 0.000 0.209 115 L C 2.559 179.257 176.870 -0.288 0.000 1.083 115 L CA 2.019 56.667 54.840 -0.319 0.000 0.752 115 L CB -0.804 40.696 42.059 -0.932 0.000 0.899 115 L HN 0.457 nan 8.230 nan 0.000 0.433 116 H N -0.243 118.736 119.070 -0.152 0.000 2.389 116 H HA -0.089 4.470 4.556 0.006 0.000 0.299 116 H C 2.401 177.704 175.328 -0.041 0.000 1.081 116 H CA 1.610 57.737 56.048 0.132 0.000 1.345 116 H CB 0.224 30.102 29.762 0.193 0.000 1.393 116 H HN 0.120 nan 8.280 nan 0.000 0.520 117 S N -0.019 115.554 115.700 -0.210 0.000 2.368 117 S HA -0.068 4.403 4.470 0.001 0.000 0.224 117 S C 1.974 176.401 174.600 -0.289 0.000 1.029 117 S CA 1.231 59.279 58.200 -0.254 0.000 0.988 117 S CB -0.016 63.050 63.200 -0.224 0.000 0.838 117 S HN 0.470 nan 8.310 nan 0.000 0.462 118 R N -0.020 120.268 120.500 -0.353 0.000 2.246 118 R HA 0.132 4.473 4.340 0.001 0.000 0.199 118 R C 0.018 175.832 176.300 -0.809 0.000 0.984 118 R CA 0.647 56.395 56.100 -0.587 0.000 1.015 118 R CB 0.172 30.041 30.300 -0.718 0.000 0.930 118 R HN 0.442 nan 8.270 nan 0.000 0.475 119 H N -0.694 118.313 119.070 -0.104 0.000 2.825 119 H HA 0.163 4.719 4.556 0.001 0.000 0.226 119 H C -2.075 173.260 175.328 0.013 0.000 1.414 119 H CA -1.596 54.427 56.048 -0.042 0.000 1.198 119 H CB 1.089 30.830 29.762 -0.035 0.000 2.013 119 H HN 0.010 nan 8.280 nan 0.000 0.530 120 P HA -0.147 nan 4.420 nan 0.000 0.216 120 P C 1.859 179.209 177.300 0.083 0.000 1.153 120 P CA 1.582 64.657 63.100 -0.042 0.000 0.858 120 P CB -0.047 31.570 31.700 -0.138 0.000 0.789 121 G N -0.502 108.349 108.800 0.084 0.000 2.443 121 G HA2 -0.166 3.795 3.960 0.001 0.000 0.219 121 G HA3 -0.166 3.795 3.960 0.001 0.000 0.219 121 G C 1.137 176.123 174.900 0.144 0.000 1.131 121 G CA 0.604 45.761 45.100 0.095 0.000 0.775 121 G HN 0.235 nan 8.290 nan 0.000 0.547 122 D N -1.063 119.465 120.400 0.213 0.000 2.395 122 D HA 0.134 4.775 4.640 0.001 0.000 0.213 122 D C -0.508 176.001 176.300 0.348 0.000 1.110 122 D CA -0.244 53.915 54.000 0.264 0.000 0.835 122 D CB 0.525 41.488 40.800 0.271 0.000 0.965 122 D HN 0.231 nan 8.370 nan 0.000 0.505 123 F N 1.250 121.268 119.950 0.114 0.000 2.577 123 F HA 0.367 4.896 4.527 0.004 0.000 0.342 123 F C 0.768 176.658 175.800 0.151 0.000 1.479 123 F CA -0.801 57.280 58.000 0.134 0.000 1.110 123 F CB 0.487 39.583 39.000 0.159 0.000 1.306 123 F HN -0.242 nan 8.300 nan 0.000 0.554 124 G N 0.441 109.230 108.800 -0.018 0.000 2.570 124 G HA2 0.359 4.320 3.960 0.001 0.000 0.276 124 G HA3 0.359 4.320 3.960 0.001 0.000 0.276 124 G C 1.053 175.845 174.900 -0.181 0.000 1.346 124 G CA 0.016 45.091 45.100 -0.041 0.000 1.034 124 G HN 0.480 nan 8.290 nan 0.000 0.512 125 A N -0.505 122.242 122.820 -0.122 0.000 2.015 125 A HA -0.041 4.280 4.320 0.001 0.000 0.219 125 A C 2.003 179.486 177.584 -0.168 0.000 1.163 125 A CA 2.171 54.117 52.037 -0.152 0.000 0.646 125 A CB -0.433 18.514 19.000 -0.089 0.000 0.806 125 A HN 0.682 nan 8.150 nan 0.000 0.448 126 D N 0.459 120.779 120.400 -0.133 0.000 2.123 126 D HA 0.000 4.641 4.640 0.001 0.000 0.200 126 D C 1.894 178.109 176.300 -0.141 0.000 0.976 126 D CA 1.365 55.298 54.000 -0.112 0.000 0.831 126 D CB -0.808 39.950 40.800 -0.071 0.000 0.974 126 D HN 0.334 nan 8.370 nan 0.000 0.469 127 A N 0.835 123.545 122.820 -0.182 0.000 1.877 127 A HA -0.253 4.068 4.320 0.001 0.000 0.216 127 A C 2.341 179.670 177.584 -0.426 0.000 1.186 127 A CA 2.070 53.980 52.037 -0.211 0.000 0.620 127 A CB -1.035 17.874 19.000 -0.152 0.000 0.822 127 A HN 0.353 nan 8.150 nan 0.000 0.443 128 Q N -0.599 118.720 119.800 -0.802 0.000 2.112 128 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 128 Q C 2.034 177.906 176.000 -0.213 0.000 0.987 128 Q CA 1.931 57.323 55.803 -0.684 0.000 0.858 128 Q CB -0.577 27.826 28.738 -0.559 0.000 0.905 128 Q HN 0.589 nan 8.270 nan 0.000 0.420 129 G N 0.126 108.818 108.800 -0.180 0.000 2.418 129 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 129 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 129 G C 1.449 176.291 174.900 -0.096 0.000 1.158 129 G CA 0.904 45.940 45.100 -0.107 0.000 0.771 129 G HN 0.514 nan 8.290 nan 0.000 0.545 130 A N 0.264 123.020 122.820 -0.108 0.000 1.902 130 A HA 0.023 4.344 4.320 0.001 0.000 0.217 130 A C 2.317 179.842 177.584 -0.098 0.000 1.181 130 A CA 2.211 54.173 52.037 -0.126 0.000 0.623 130 A CB -0.342 18.597 19.000 -0.102 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 M N 0.245 119.855 119.600 0.016 0.000 2.229 131 M HA -0.063 4.418 4.480 0.001 0.000 0.264 131 M C 1.618 177.962 176.300 0.072 0.000 1.063 131 M CA 2.009 57.376 55.300 0.113 0.000 1.114 131 M CB -0.694 32.127 32.600 0.369 0.000 1.387 131 M HN 0.474 nan 8.290 nan 0.000 0.420 132 N N 0.000 118.732 118.700 0.053 0.000 2.120 132 N HA -0.144 4.597 4.740 0.001 0.000 0.188 132 N C 1.503 177.012 175.510 -0.002 0.000 1.024 132 N CA 1.609 54.682 53.050 0.040 0.000 0.852 132 N CB -0.033 38.467 38.487 0.023 0.000 1.003 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 K N -0.310 120.056 120.400 -0.056 0.000 2.057 133 K HA -0.023 4.298 4.320 0.001 0.000 0.207 133 K C 1.993 178.529 176.600 -0.107 0.000 1.049 133 K CA 1.175 57.406 56.287 -0.094 0.000 0.931 133 K CB -0.197 32.209 32.500 -0.157 0.000 0.714 133 K HN 0.254 nan 8.250 nan 0.000 0.440 134 A N 1.325 124.052 122.820 -0.155 0.000 1.898 134 A HA -0.120 4.201 4.320 0.001 0.000 0.216 134 A C 2.092 179.704 177.584 0.047 0.000 1.181 134 A CA 1.203 53.167 52.037 -0.121 0.000 0.620 134 A CB -0.580 18.331 19.000 -0.149 0.000 0.819 134 A HN 0.154 nan 8.150 nan 0.000 0.442 135 L N -0.749 120.502 121.223 0.046 0.000 2.093 135 L HA -0.180 4.161 4.340 0.001 0.000 0.208 135 L C 2.557 179.517 176.870 0.150 0.000 1.085 135 L CA 1.420 56.328 54.840 0.114 0.000 0.755 135 L CB -0.554 41.564 42.059 0.099 0.000 0.904 135 L HN 0.478 nan 8.230 nan 0.000 0.435 136 E N -0.011 120.234 120.200 0.075 0.000 2.106 136 E HA -0.252 4.099 4.350 0.001 0.000 0.192 136 E C 2.104 178.735 176.600 0.053 0.000 0.984 136 E CA 0.990 57.416 56.400 0.044 0.000 0.806 136 E CB -0.120 29.587 29.700 0.012 0.000 0.750 136 E HN 0.254 nan 8.360 nan 0.000 0.458 137 L N 0.683 121.957 121.223 0.085 0.000 2.046 137 L HA -0.159 4.182 4.340 0.001 0.000 0.208 137 L C 2.101 179.072 176.870 0.169 0.000 1.077 137 L CA 1.500 56.418 54.840 0.131 0.000 0.747 137 L CB -0.545 41.626 42.059 0.187 0.000 0.896 137 L HN 0.076 nan 8.230 nan 0.000 0.432 138 F N 0.333 120.285 119.950 0.002 0.000 2.161 138 F HA -0.207 4.320 4.527 -0.001 0.000 0.300 138 F C 2.677 178.407 175.800 -0.116 0.000 1.089 138 F CA 1.982 59.915 58.000 -0.112 0.000 1.282 138 F CB -0.369 38.561 39.000 -0.117 0.000 1.010 138 F HN 0.079 nan 8.300 nan 0.000 0.485 139 R N 0.527 120.919 120.500 -0.179 0.000 2.093 139 R HA -0.117 4.223 4.340 0.001 0.000 0.224 139 R C 2.448 178.588 176.300 -0.266 0.000 1.101 139 R CA 1.285 57.192 56.100 -0.323 0.000 0.979 139 R CB -0.267 29.951 30.300 -0.137 0.000 0.877 139 R HN 0.346 nan 8.270 nan 0.000 0.441 140 K N 0.222 120.540 120.400 -0.136 0.000 2.062 140 K HA -0.130 4.191 4.320 0.001 0.000 0.205 140 K C 0.980 177.528 176.600 -0.088 0.000 1.051 140 K CA 1.886 58.119 56.287 -0.090 0.000 0.941 140 K CB 0.058 32.541 32.500 -0.029 0.000 0.719 140 K HN 0.033 nan 8.250 nan 0.000 0.440 141 D N 0.944 121.302 120.400 -0.071 0.000 2.149 141 D HA -0.088 4.553 4.640 0.001 0.000 0.201 141 D C 1.904 178.138 176.300 -0.110 0.000 0.972 141 D CA 0.708 54.688 54.000 -0.033 0.000 0.835 141 D CB 0.051 40.910 40.800 0.098 0.000 0.966 141 D HN 0.198 nan 8.370 nan 0.000 0.476 142 I N 0.895 121.304 120.570 -0.270 0.000 2.315 142 I HA -0.163 4.008 4.170 0.001 0.000 0.248 142 I C 2.266 178.234 176.117 -0.249 0.000 1.117 142 I CA 0.678 61.794 61.300 -0.307 0.000 1.404 142 I CB -0.808 36.828 38.000 -0.606 0.000 1.071 142 I HN -0.094 nan 8.210 nan 0.000 0.419 143 A N 0.729 123.373 122.820 -0.294 0.000 1.968 143 A HA -0.028 4.293 4.320 0.001 0.000 0.217 143 A C 2.562 180.120 177.584 -0.045 0.000 1.169 143 A CA 1.515 53.408 52.037 -0.241 0.000 0.638 143 A CB -0.534 18.339 19.000 -0.211 0.000 0.812 143 A HN 0.397 nan 8.150 nan 0.000 0.446 144 A N -0.120 122.680 122.820 -0.033 0.000 1.902 144 A HA -0.120 4.201 4.320 0.001 0.000 0.217 144 A C 2.038 179.657 177.584 0.059 0.000 1.181 144 A CA 2.073 54.119 52.037 0.015 0.000 0.623 144 A CB -0.348 18.657 19.000 0.008 0.000 0.818 144 A HN 0.339 nan 8.150 nan 0.000 0.443 145 K N -0.784 119.661 120.400 0.074 0.000 2.026 145 K HA -0.103 4.218 4.320 0.001 0.000 0.208 145 K C 1.679 178.387 176.600 0.179 0.000 1.048 145 K CA 1.402 57.754 56.287 0.108 0.000 0.929 145 K CB -0.876 31.686 32.500 0.104 0.000 0.713 145 K HN 0.553 nan 8.250 nan 0.000 0.439 146 Y N 1.428 121.718 120.300 -0.016 0.000 2.081 146 Y HA -0.264 4.288 4.550 0.004 0.000 0.280 146 Y C 2.372 178.315 175.900 0.071 0.000 1.163 146 Y CA 1.648 59.766 58.100 0.029 0.000 1.135 146 Y CB -0.508 37.955 38.460 0.006 0.000 0.970 146 Y HN 0.099 nan 8.280 nan 0.000 0.498 147 K N 0.419 120.941 120.400 0.203 0.000 2.009 147 K HA -0.281 4.040 4.320 0.001 0.000 0.210 147 K C 2.195 178.844 176.600 0.082 0.000 1.049 147 K CA 1.856 58.212 56.287 0.115 0.000 0.929 147 K CB -0.311 32.230 32.500 0.069 0.000 0.714 147 K HN 0.421 nan 8.250 nan 0.000 0.440 148 E N 0.574 120.820 120.200 0.076 0.000 2.065 148 E HA -0.240 4.111 4.350 0.001 0.000 0.201 148 E C 1.905 178.541 176.600 0.060 0.000 1.016 148 E CA 1.728 58.161 56.400 0.055 0.000 0.818 148 E CB -0.141 29.589 29.700 0.050 0.000 0.749 148 E HN 0.386 nan 8.360 nan 0.000 0.453 149 L N -0.893 120.387 121.223 0.096 0.000 2.478 149 L HA 0.091 4.432 4.340 0.001 0.000 0.223 149 L C 1.468 178.414 176.870 0.126 0.000 1.140 149 L CA 0.547 55.468 54.840 0.135 0.000 0.842 149 L CB 0.146 42.306 42.059 0.168 0.000 0.953 149 L HN 0.527 nan 8.230 nan 0.000 0.452 150 G N -1.380 107.456 108.800 0.061 0.000 2.131 150 G HA2 -0.305 3.655 3.960 0.001 0.000 0.201 150 G HA3 -0.305 3.655 3.960 0.001 0.000 0.201 150 G C 0.148 174.899 174.900 -0.249 0.000 1.000 150 G CA -0.177 44.861 45.100 -0.104 0.000 0.680 150 G HN 0.341 nan 8.290 nan 0.000 0.514 151 Y N -0.635 119.633 120.300 -0.053 0.000 2.453 151 Y HA 0.351 4.901 4.550 0.001 0.000 0.247 151 Y C 1.449 177.393 175.900 0.074 0.000 1.124 151 Y CA 0.116 58.174 58.100 -0.071 0.000 1.243 151 Y CB 0.553 38.842 38.460 -0.286 0.000 1.213 151 Y HN 0.324 nan 8.280 nan 0.000 0.523 152 Q N 2.267 122.210 119.800 0.238 0.000 3.836 152 Q HA 0.140 4.481 4.340 0.001 0.000 0.390 152 Q C 0.666 176.776 176.000 0.182 0.000 1.040 152 Q CA 1.307 57.242 55.803 0.220 0.000 1.322 152 Q CB -0.912 27.884 28.738 0.097 0.000 1.002 152 Q HN 0.609 nan 8.270 nan 0.000 0.457 153 G N 0.000 108.945 108.800 0.242 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 45.157 45.100 0.095 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925