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 3mn0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIEI RLFKSHPETL EKHDRFKHLK 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 0.000 176.059 176.094 -0.059 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.848 31.823 0.041 0.000 1.184 2 L N 3.274 124.435 121.223 -0.103 0.000 2.334 2 L HA 0.723 4.883 4.340 -0.300 0.000 0.275 2 L C 0.616 177.393 176.870 -0.155 0.000 1.036 2 L CA 0.442 55.073 54.840 -0.348 0.000 0.807 2 L CB 1.711 43.101 42.059 -1.114 0.000 1.231 2 L HN 0.777 nan 8.230 nan 0.000 0.438 3 S N 0.280 115.890 115.700 -0.150 0.000 2.600 3 S HA 0.110 4.400 4.470 -0.300 0.000 0.265 3 S C 1.139 175.760 174.600 0.036 0.000 1.325 3 S CA -0.281 57.900 58.200 -0.032 0.000 1.002 3 S CB 0.621 63.796 63.200 -0.041 0.000 0.921 3 S HN 0.656 nan 8.310 nan 0.000 0.554 4 E N 2.488 122.755 120.200 0.112 0.000 2.153 4 E HA -0.047 4.123 4.350 -0.300 0.000 0.194 4 E C 2.001 178.680 176.600 0.132 0.000 0.988 4 E CA 1.330 57.840 56.400 0.185 0.000 0.811 4 E CB -0.965 28.814 29.700 0.131 0.000 0.746 4 E HN 0.841 nan 8.360 nan 0.000 0.466 5 G N 0.933 109.766 108.800 0.055 0.000 2.418 5 G HA2 -0.283 3.498 3.960 -0.300 0.000 0.217 5 G HA3 -0.283 3.498 3.960 -0.300 0.000 0.217 5 G C 1.511 176.417 174.900 0.011 0.000 1.158 5 G CA 0.826 45.943 45.100 0.029 0.000 0.771 5 G HN 0.309 nan 8.290 nan 0.000 0.545 6 E N -0.383 119.782 120.200 -0.057 0.000 2.077 6 E HA -0.150 4.020 4.350 -0.300 0.000 0.193 6 E C 2.191 178.736 176.600 -0.092 0.000 0.989 6 E CA 0.944 57.261 56.400 -0.138 0.000 0.800 6 E CB -0.227 29.293 29.700 -0.300 0.000 0.746 6 E HN 0.726 nan 8.360 nan 0.000 0.452 7 W N 1.304 122.620 121.300 0.027 0.000 2.374 7 W HA -0.165 4.289 4.660 -0.343 0.000 0.288 7 W C 2.432 178.979 176.519 0.046 0.000 1.218 7 W CA 0.617 57.980 57.345 0.031 0.000 1.245 7 W CB 0.011 29.482 29.460 0.018 0.000 1.126 7 W HN 0.131 nan 8.180 nan 0.000 0.545 8 Q N 0.150 120.100 119.800 0.251 0.000 2.084 8 Q HA -0.192 3.968 4.340 -0.300 0.000 0.202 8 Q C 2.197 178.307 176.000 0.183 0.000 0.978 8 Q CA 1.432 57.344 55.803 0.182 0.000 0.844 8 Q CB -0.550 28.255 28.738 0.111 0.000 0.898 8 Q HN 0.395 nan 8.270 nan 0.000 0.426 9 L N -0.260 121.047 121.223 0.139 0.000 2.046 9 L HA -0.190 3.971 4.340 -0.300 0.000 0.208 9 L C 2.336 179.346 176.870 0.234 0.000 1.077 9 L CA 0.722 55.656 54.840 0.156 0.000 0.747 9 L CB -0.451 41.656 42.059 0.080 0.000 0.896 9 L HN 0.104 nan 8.230 nan 0.000 0.432 10 V N 0.253 120.298 119.914 0.218 0.000 2.287 10 V HA -0.303 3.637 4.120 -0.300 0.000 0.248 10 V C 2.313 178.581 176.094 0.291 0.000 1.053 10 V CA 1.805 64.263 62.300 0.263 0.000 1.027 10 V CB -0.381 31.610 31.823 0.280 0.000 0.646 10 V HN 0.368 nan 8.190 nan 0.000 0.447 11 L N -0.823 120.564 121.223 0.273 0.000 2.240 11 L HA -0.112 4.049 4.340 -0.300 0.000 0.211 11 L C 2.509 179.513 176.870 0.223 0.000 1.106 11 L CA 1.445 56.428 54.840 0.237 0.000 0.793 11 L CB -0.865 41.300 42.059 0.176 0.000 0.927 11 L HN 0.461 nan 8.230 nan 0.000 0.446 12 H N 0.760 119.907 119.070 0.130 0.000 2.352 12 H HA -0.174 4.201 4.556 -0.301 0.000 0.299 12 H C 2.126 177.484 175.328 0.050 0.000 1.097 12 H CA 2.283 58.379 56.048 0.080 0.000 1.311 12 H CB 0.016 29.823 29.762 0.075 0.000 1.377 12 H HN 0.168 nan 8.280 nan 0.000 0.504 13 V N -1.596 118.363 119.914 0.075 0.000 2.591 13 V HA -0.117 3.823 4.120 -0.300 0.000 0.249 13 V C 2.214 178.209 176.094 -0.166 0.000 1.053 13 V CA 1.491 63.735 62.300 -0.093 0.000 1.068 13 V CB -0.796 31.099 31.823 0.121 0.000 0.689 13 V HN 0.599 nan 8.190 nan 0.000 0.462 14 W N 0.921 122.131 121.300 -0.149 0.000 2.402 14 W HA -0.041 4.528 4.660 -0.151 0.000 0.286 14 W C 2.418 178.812 176.519 -0.208 0.000 1.221 14 W CA 1.758 59.002 57.345 -0.169 0.000 1.257 14 W CB -0.063 29.348 29.460 -0.081 0.000 1.120 14 W HN 0.468 nan 8.180 nan 0.000 0.551 15 A N 0.436 123.207 122.820 -0.082 0.000 2.067 15 A HA -0.174 3.966 4.320 -0.300 0.000 0.219 15 A C 1.945 179.350 177.584 -0.298 0.000 1.158 15 A CA 1.181 53.126 52.037 -0.153 0.000 0.661 15 A CB -0.446 18.500 19.000 -0.090 0.000 0.801 15 A HN 0.054 nan 8.150 nan 0.000 0.452 16 K N -0.275 119.864 120.400 -0.436 0.000 2.103 16 K HA 0.004 4.144 4.320 -0.300 0.000 0.204 16 K C 1.924 178.180 176.600 -0.574 0.000 1.052 16 K CA 1.088 57.077 56.287 -0.497 0.000 0.945 16 K CB -0.788 31.217 32.500 -0.825 0.000 0.722 16 K HN 0.343 nan 8.250 nan 0.000 0.443 17 V N 2.001 121.397 119.914 -0.864 0.000 2.343 17 V HA -0.208 3.732 4.120 -0.300 0.000 0.247 17 V C 1.957 177.507 176.094 -0.905 0.000 1.051 17 V CA 1.693 63.216 62.300 -1.295 0.000 1.036 17 V CB -0.427 30.346 31.823 -1.750 0.000 0.654 17 V HN 0.374 nan 8.190 nan 0.000 0.451 18 E N -0.077 119.750 120.200 -0.622 0.000 2.409 18 E HA -0.095 4.075 4.350 -0.300 0.000 0.198 18 E C 2.154 178.626 176.600 -0.213 0.000 1.024 18 E CA 0.778 56.977 56.400 -0.334 0.000 0.861 18 E CB -0.198 29.386 29.700 -0.194 0.000 0.788 18 E HN 0.627 nan 8.360 nan 0.000 0.521 19 A N 1.218 123.915 122.820 -0.205 0.000 2.067 19 A HA -0.135 4.006 4.320 -0.300 0.000 0.219 19 A C 1.030 178.582 177.584 -0.053 0.000 1.158 19 A CA 1.096 53.076 52.037 -0.095 0.000 0.661 19 A CB 0.305 19.275 19.000 -0.051 0.000 0.801 19 A HN 0.098 nan 8.150 nan 0.000 0.452 20 D N -1.449 118.915 120.400 -0.059 0.000 2.934 20 D HA 0.267 4.728 4.640 -0.300 0.000 0.249 20 D C 0.737 177.052 176.300 0.024 0.000 1.293 20 D CA -0.198 53.816 54.000 0.023 0.000 0.812 20 D CB 0.253 41.114 40.800 0.103 0.000 1.439 20 D HN -0.108 nan 8.370 nan 0.000 0.555 21 V N 1.474 121.339 119.914 -0.081 0.000 2.332 21 V HA -0.236 3.704 4.120 -0.300 0.000 0.248 21 V C 2.658 178.747 176.094 -0.009 0.000 1.055 21 V CA 2.317 64.558 62.300 -0.098 0.000 1.038 21 V CB -0.794 30.984 31.823 -0.075 0.000 0.651 21 V HN 0.542 nan 8.190 nan 0.000 0.450 22 A N 0.640 123.460 122.820 0.000 0.000 1.908 22 A HA -0.107 4.034 4.320 -0.300 0.000 0.218 22 A C 2.423 180.006 177.584 -0.002 0.000 1.181 22 A CA 2.096 54.133 52.037 0.000 0.000 0.627 22 A CB -1.238 17.761 19.000 -0.002 0.000 0.818 22 A HN 0.544 nan 8.150 nan 0.000 0.445 23 G N -1.724 107.080 108.800 0.006 0.000 2.403 23 G HA2 -0.177 3.603 3.960 -0.300 0.000 0.216 23 G HA3 -0.177 3.603 3.960 -0.300 0.000 0.216 23 G C 1.450 176.297 174.900 -0.089 0.000 1.154 23 G CA 0.896 45.965 45.100 -0.051 0.000 0.784 23 G HN 0.730 nan 8.290 nan 0.000 0.538 24 H N 0.601 119.601 119.070 -0.117 0.000 2.387 24 H HA -0.086 4.289 4.556 -0.301 0.000 0.299 24 H C 2.889 178.150 175.328 -0.112 0.000 1.090 24 H CA 1.081 57.048 56.048 -0.134 0.000 1.332 24 H CB -0.234 29.410 29.762 -0.198 0.000 1.386 24 H HN 0.404 nan 8.280 nan 0.000 0.516 25 G N 0.748 109.562 108.800 0.024 0.000 2.433 25 G HA2 -0.258 3.522 3.960 -0.300 0.000 0.216 25 G HA3 -0.258 3.522 3.960 -0.300 0.000 0.216 25 G C 1.610 176.470 174.900 -0.066 0.000 1.186 25 G CA 0.538 45.626 45.100 -0.021 0.000 0.779 25 G HN 0.412 nan 8.290 nan 0.000 0.543 26 Q N 0.126 119.883 119.800 -0.072 0.000 2.050 26 Q HA -0.110 4.050 4.340 -0.300 0.000 0.202 26 Q C 2.272 178.202 176.000 -0.117 0.000 0.980 26 Q CA 1.423 57.165 55.803 -0.101 0.000 0.840 26 Q CB -0.162 28.525 28.738 -0.086 0.000 0.898 26 Q HN 0.318 nan 8.270 nan 0.000 0.424 27 D N 0.536 120.871 120.400 -0.108 0.000 2.149 27 D HA -0.122 4.339 4.640 -0.300 0.000 0.198 27 D C 1.742 177.989 176.300 -0.089 0.000 0.990 27 D CA 0.974 54.913 54.000 -0.102 0.000 0.839 27 D CB -0.068 40.655 40.800 -0.129 0.000 0.948 27 D HN 0.248 nan 8.370 nan 0.000 0.460 28 I N 0.805 121.324 120.570 -0.085 0.000 2.333 28 I HA -0.152 3.838 4.170 -0.300 0.000 0.246 28 I C 2.232 178.242 176.117 -0.179 0.000 1.106 28 I CA 0.773 62.033 61.300 -0.068 0.000 1.411 28 I CB 0.040 38.033 38.000 -0.013 0.000 1.082 28 I HN -0.110 nan 8.210 nan 0.000 0.420 29 E N 0.821 120.850 120.200 -0.284 0.000 2.106 29 E HA -0.149 4.021 4.350 -0.300 0.000 0.192 29 E C 2.287 178.426 176.600 -0.768 0.000 0.984 29 E CA 1.258 57.258 56.400 -0.667 0.000 0.806 29 E CB -0.128 29.185 29.700 -0.645 0.000 0.750 29 E HN 0.527 nan 8.360 nan 0.000 0.458 30 I N 0.895 121.253 120.570 -0.353 0.000 2.252 30 I HA -0.240 3.750 4.170 -0.300 0.000 0.245 30 I C 2.639 178.674 176.117 -0.136 0.000 1.102 30 I CA 0.830 62.024 61.300 -0.177 0.000 1.385 30 I CB -0.198 37.749 38.000 -0.088 0.000 1.064 30 I HN -0.011 nan 8.210 nan 0.000 0.414 31 R N 1.625 122.044 120.500 -0.135 0.000 2.091 31 R HA -0.199 3.962 4.340 -0.300 0.000 0.238 31 R C 2.122 178.353 176.300 -0.115 0.000 1.136 31 R CA 1.746 57.779 56.100 -0.111 0.000 0.959 31 R CB -0.777 29.487 30.300 -0.060 0.000 0.856 31 R HN 0.346 nan 8.270 nan 0.000 0.437 32 L N -0.642 120.496 121.223 -0.142 0.000 2.072 32 L HA 0.079 4.239 4.340 -0.300 0.000 0.205 32 L C 1.587 178.486 176.870 0.049 0.000 1.079 32 L CA 1.561 56.373 54.840 -0.046 0.000 0.752 32 L CB -0.506 41.520 42.059 -0.054 0.000 0.906 32 L HN 0.092 nan 8.230 nan 0.000 0.436 33 F N 0.473 120.418 119.950 -0.009 0.000 2.408 33 F HA -0.077 4.278 4.527 -0.288 0.000 0.300 33 F C 2.460 178.227 175.800 -0.056 0.000 1.090 33 F CA 1.265 59.251 58.000 -0.022 0.000 1.427 33 F CB -0.875 38.102 39.000 -0.038 0.000 1.070 33 F HN 0.288 nan 8.300 nan 0.000 0.549 34 K N -0.344 120.098 120.400 0.070 0.000 2.244 34 K HA 0.004 4.144 4.320 -0.300 0.000 0.200 34 K C 1.889 178.402 176.600 -0.145 0.000 1.052 34 K CA 0.952 57.220 56.287 -0.031 0.000 0.980 34 K CB 0.102 32.573 32.500 -0.050 0.000 0.838 34 K HN 0.043 nan 8.250 nan 0.000 0.481 35 S N -0.075 115.479 115.700 -0.243 0.000 2.436 35 S HA -0.022 4.269 4.470 -0.300 0.000 0.228 35 S C -0.067 174.046 174.600 -0.811 0.000 1.014 35 S CA 0.604 58.491 58.200 -0.521 0.000 0.950 35 S CB -0.115 62.714 63.200 -0.618 0.000 0.784 35 S HN 0.404 nan 8.310 nan 0.000 0.504 36 H N 0.136 119.073 119.070 -0.221 0.000 2.607 36 H HA 0.302 4.677 4.556 -0.302 0.000 0.248 36 H C -2.388 172.857 175.328 -0.137 0.000 1.355 36 H CA -1.576 54.276 56.048 -0.328 0.000 1.524 36 H CB 1.124 30.478 29.762 -0.681 0.000 1.563 36 H HN 0.067 nan 8.280 nan 0.000 0.509 37 P HA -0.208 nan 4.420 nan 0.000 0.222 37 P C 1.553 178.876 177.300 0.039 0.000 1.147 37 P CA 0.961 64.072 63.100 0.019 0.000 0.790 37 P CB 0.418 32.114 31.700 -0.006 0.000 0.780 38 E N -0.786 119.436 120.200 0.037 0.000 2.209 38 E HA -0.169 4.001 4.350 -0.300 0.000 0.196 38 E C 1.205 177.852 176.600 0.078 0.000 0.993 38 E CA 1.461 57.904 56.400 0.071 0.000 0.819 38 E CB -1.697 28.072 29.700 0.115 0.000 0.745 38 E HN 0.176 nan 8.360 nan 0.000 0.477 39 T N 1.489 116.064 114.554 0.035 0.000 2.867 39 T HA -0.076 4.094 4.350 -0.300 0.000 0.268 39 T C 1.645 176.521 174.700 0.294 0.000 1.057 39 T CA 0.989 63.189 62.100 0.166 0.000 1.136 39 T CB -0.197 68.822 68.868 0.251 0.000 0.874 39 T HN 0.111 nan 8.240 nan 0.000 0.466 40 L N 1.158 122.421 121.223 0.066 0.000 2.376 40 L HA 0.189 4.349 4.340 -0.300 0.000 0.219 40 L C 2.092 178.894 176.870 -0.112 0.000 1.133 40 L CA 1.455 56.064 54.840 -0.384 0.000 0.816 40 L CB -0.426 41.252 42.059 -0.635 0.000 0.933 40 L HN 0.142 nan 8.230 nan 0.000 0.449 41 E N -0.759 119.454 120.200 0.021 0.000 2.150 41 E HA -0.184 3.986 4.350 -0.300 0.000 0.193 41 E C 1.827 178.459 176.600 0.053 0.000 0.985 41 E CA 0.826 57.250 56.400 0.039 0.000 0.814 41 E CB 0.156 29.899 29.700 0.072 0.000 0.752 41 E HN 0.277 nan 8.360 nan 0.000 0.466 42 K N 0.093 120.559 120.400 0.111 0.000 2.148 42 K HA -0.063 4.077 4.320 -0.300 0.000 0.204 42 K C 0.079 176.620 176.600 -0.099 0.000 1.050 42 K CA 0.844 57.144 56.287 0.022 0.000 0.942 42 K CB -0.326 32.207 32.500 0.055 0.000 0.724 42 K HN 0.304 nan 8.250 nan 0.000 0.446 43 H N 0.330 119.351 119.070 -0.082 0.000 2.652 43 H HA 0.115 4.488 4.556 -0.306 0.000 0.298 43 H C 0.496 175.680 175.328 -0.241 0.000 1.076 43 H CA -0.318 55.611 56.048 -0.197 0.000 1.360 43 H CB 1.100 30.817 29.762 -0.076 0.000 1.421 43 H HN 0.019 nan 8.280 nan 0.000 0.464 44 D N 2.721 123.008 120.400 -0.189 0.000 2.398 44 D HA -0.035 4.425 4.640 -0.300 0.000 0.210 44 D C 1.171 177.348 176.300 -0.204 0.000 1.094 44 D CA 0.059 53.968 54.000 -0.151 0.000 0.839 44 D CB 0.556 41.284 40.800 -0.120 0.000 0.963 44 D HN 0.688 nan 8.370 nan 0.000 0.506 45 R N -0.906 119.358 120.500 -0.393 0.000 2.280 45 R HA 0.106 4.267 4.340 -0.300 0.000 0.195 45 R C 0.995 177.244 176.300 -0.084 0.000 0.935 45 R CA 0.294 56.179 56.100 -0.359 0.000 1.033 45 R CB -0.306 29.709 30.300 -0.474 0.000 0.964 45 R HN -0.040 nan 8.270 nan 0.000 0.489 46 F N 2.111 122.090 119.950 0.047 0.000 2.746 46 F HA 0.236 4.582 4.527 -0.302 0.000 0.297 46 F C 0.856 176.682 175.800 0.042 0.000 1.113 46 F CA -0.461 57.574 58.000 0.059 0.000 1.367 46 F CB 0.253 39.205 39.000 -0.081 0.000 1.111 46 F HN -0.004 nan 8.300 nan 0.000 0.590 47 K N 0.432 120.933 120.400 0.169 0.000 2.551 47 K HA 0.011 4.151 4.320 -0.300 0.000 0.204 47 K C 0.778 177.463 176.600 0.142 0.000 1.033 47 K CA 0.478 56.810 56.287 0.075 0.000 1.187 47 K CB -0.851 31.651 32.500 0.003 0.000 0.900 47 K HN 0.282 nan 8.250 nan 0.000 0.499 48 H N 0.099 119.180 119.070 0.019 0.000 2.592 48 H HA 0.231 4.607 4.556 -0.301 0.000 0.279 48 H C -0.481 174.862 175.328 0.026 0.000 1.089 48 H CA -0.723 55.335 56.048 0.016 0.000 1.150 48 H CB -0.127 29.645 29.762 0.017 0.000 1.575 48 H HN 0.133 nan 8.280 nan 0.000 0.547 49 L N 1.891 122.983 121.223 -0.218 0.000 2.417 49 L HA 0.345 4.505 4.340 -0.300 0.000 0.258 49 L C 0.667 177.483 176.870 -0.090 0.000 1.088 49 L CA -0.214 54.498 54.840 -0.213 0.000 0.975 49 L CB 1.011 43.001 42.059 -0.115 0.000 1.341 49 L HN -0.001 nan 8.230 nan 0.000 0.431 50 K N 0.462 120.813 120.400 -0.082 0.000 2.410 50 K HA 0.192 4.333 4.320 -0.300 0.000 0.200 50 K C 0.356 176.934 176.600 -0.036 0.000 1.023 50 K CA 0.041 56.302 56.287 -0.044 0.000 1.149 50 K CB 0.668 33.148 32.500 -0.034 0.000 0.859 50 K HN 0.388 nan 8.250 nan 0.000 0.514 51 T N -1.022 113.507 114.554 -0.042 0.000 2.821 51 T HA 0.074 4.244 4.350 -0.300 0.000 0.306 51 T C 0.339 175.020 174.700 -0.031 0.000 1.313 51 T CA -0.578 61.503 62.100 -0.032 0.000 1.012 51 T CB 1.925 70.773 68.868 -0.034 0.000 1.298 51 T HN 0.119 nan 8.240 nan 0.000 0.502 52 E N 1.193 121.377 120.200 -0.027 0.000 2.058 52 E HA -0.077 4.093 4.350 -0.300 0.000 0.194 52 E C 2.046 178.624 176.600 -0.036 0.000 0.997 52 E CA 1.884 58.267 56.400 -0.029 0.000 0.801 52 E CB -0.256 29.426 29.700 -0.030 0.000 0.746 52 E HN 0.650 nan 8.360 nan 0.000 0.450 53 A N 0.517 123.315 122.820 -0.036 0.000 1.969 53 A HA -0.196 3.945 4.320 -0.300 0.000 0.218 53 A C 1.896 179.455 177.584 -0.043 0.000 1.169 53 A CA 1.482 53.497 52.037 -0.037 0.000 0.635 53 A CB -0.423 18.558 19.000 -0.032 0.000 0.810 53 A HN 0.298 nan 8.150 nan 0.000 0.445 54 E N -0.531 119.639 120.200 -0.051 0.000 2.051 54 E HA -0.179 3.991 4.350 -0.300 0.000 0.192 54 E C 2.109 178.667 176.600 -0.070 0.000 0.991 54 E CA 1.466 57.823 56.400 -0.071 0.000 0.799 54 E CB -0.268 29.373 29.700 -0.098 0.000 0.748 54 E HN 0.652 nan 8.360 nan 0.000 0.449 55 M N 0.529 120.094 119.600 -0.058 0.000 2.067 55 M HA -0.195 4.105 4.480 -0.300 0.000 0.260 55 M C 2.194 178.453 176.300 -0.069 0.000 1.069 55 M CA 1.580 56.845 55.300 -0.058 0.000 1.117 55 M CB -0.300 32.288 32.600 -0.021 0.000 1.334 55 M HN -0.090 nan 8.290 nan 0.000 0.407 56 K N 0.156 120.521 120.400 -0.058 0.000 2.280 56 K HA -0.057 4.083 4.320 -0.300 0.000 0.202 56 K C 1.739 178.312 176.600 -0.044 0.000 1.047 56 K CA 1.163 57.417 56.287 -0.055 0.000 0.942 56 K CB -0.121 32.349 32.500 -0.050 0.000 0.739 56 K HN 0.316 nan 8.250 nan 0.000 0.457 57 A N 0.482 123.279 122.820 -0.038 0.000 2.178 57 A HA 0.030 4.170 4.320 -0.300 0.000 0.211 57 A C 0.926 178.505 177.584 -0.009 0.000 1.157 57 A CA -0.006 52.017 52.037 -0.023 0.000 0.780 57 A CB 0.187 19.175 19.000 -0.021 0.000 0.828 57 A HN 0.142 nan 8.150 nan 0.000 0.476 58 S N 0.149 115.837 115.700 -0.019 0.000 2.430 58 S HA 0.145 4.435 4.470 -0.300 0.000 0.282 58 S C 0.742 175.352 174.600 0.016 0.000 1.186 58 S CA -0.179 58.027 58.200 0.010 0.000 1.060 58 S CB 0.528 63.721 63.200 -0.013 0.000 0.966 58 S HN 0.509 nan 8.310 nan 0.000 0.501 59 E N 3.080 123.311 120.200 0.052 0.000 2.208 59 E HA -0.098 4.073 4.350 -0.300 0.000 0.193 59 E C 1.188 177.843 176.600 0.091 0.000 0.988 59 E CA 0.699 57.132 56.400 0.054 0.000 0.828 59 E CB 0.090 29.822 29.700 0.054 0.000 0.763 59 E HN 0.770 nan 8.360 nan 0.000 0.478 60 D N 0.417 120.906 120.400 0.149 0.000 2.106 60 D HA -0.189 4.271 4.640 -0.300 0.000 0.191 60 D C 1.824 178.277 176.300 0.256 0.000 0.997 60 D CA 0.679 54.841 54.000 0.270 0.000 0.834 60 D CB -0.117 40.936 40.800 0.423 0.000 0.956 60 D HN 0.157 nan 8.370 nan 0.000 0.448 61 L N 0.794 121.977 121.223 -0.067 0.000 2.083 61 L HA -0.146 4.014 4.340 -0.300 0.000 0.209 61 L C 2.143 178.960 176.870 -0.089 0.000 1.083 61 L CA 1.633 56.175 54.840 -0.498 0.000 0.752 61 L CB -0.614 41.007 42.059 -0.731 0.000 0.899 61 L HN 0.055 nan 8.230 nan 0.000 0.433 62 K N 0.612 120.995 120.400 -0.029 0.000 2.057 62 K HA -0.197 3.943 4.320 -0.300 0.000 0.206 62 K C 2.225 178.855 176.600 0.051 0.000 1.050 62 K CA 1.645 57.932 56.287 0.001 0.000 0.935 62 K CB -0.030 32.469 32.500 -0.001 0.000 0.715 62 K HN 0.451 nan 8.250 nan 0.000 0.439 63 K N -0.533 119.925 120.400 0.098 0.000 2.057 63 K HA -0.261 3.879 4.320 -0.300 0.000 0.207 63 K C 2.108 178.804 176.600 0.160 0.000 1.049 63 K CA 1.893 58.252 56.287 0.120 0.000 0.931 63 K CB -0.686 31.896 32.500 0.137 0.000 0.714 63 K HN 0.268 nan 8.250 nan 0.000 0.440 64 H N 1.260 120.420 119.070 0.150 0.000 2.290 64 H HA -0.056 4.326 4.556 -0.290 0.000 0.298 64 H C 2.227 177.646 175.328 0.150 0.000 1.087 64 H CA 2.472 58.646 56.048 0.210 0.000 1.291 64 H CB -0.753 29.232 29.762 0.372 0.000 1.369 64 H HN 0.383 nan 8.280 nan 0.000 0.492 65 G N -0.070 108.710 108.800 -0.033 0.000 2.469 65 G HA2 -0.262 3.519 3.960 -0.300 0.000 0.219 65 G HA3 -0.262 3.519 3.960 -0.300 0.000 0.219 65 G C 1.908 176.769 174.900 -0.065 0.000 1.150 65 G CA 1.362 46.403 45.100 -0.098 0.000 0.763 65 G HN 0.410 nan 8.290 nan 0.000 0.561 66 V N 0.716 120.621 119.914 -0.015 0.000 2.295 66 V HA -0.180 3.760 4.120 -0.300 0.000 0.246 66 V C 3.150 179.251 176.094 0.012 0.000 1.049 66 V CA 2.358 64.662 62.300 0.007 0.000 1.024 66 V CB -0.929 30.908 31.823 0.023 0.000 0.648 66 V HN 0.394 nan 8.190 nan 0.000 0.447 67 T N 0.102 114.662 114.554 0.010 0.000 2.665 67 T HA -0.205 3.965 4.350 -0.300 0.000 0.268 67 T C 1.916 176.618 174.700 0.004 0.000 1.035 67 T CA 1.890 64.005 62.100 0.027 0.000 1.151 67 T CB -0.281 68.629 68.868 0.070 0.000 0.862 67 T HN 0.275 nan 8.240 nan 0.000 0.438 68 V N 1.118 120.985 119.914 -0.077 0.000 2.261 68 V HA -0.115 3.826 4.120 -0.300 0.000 0.246 68 V C 2.415 178.516 176.094 0.013 0.000 1.047 68 V CA 1.467 63.739 62.300 -0.047 0.000 1.015 68 V CB -0.639 31.111 31.823 -0.122 0.000 0.642 68 V HN 0.327 nan 8.190 nan 0.000 0.446 69 L N -0.133 121.117 121.223 0.046 0.000 2.201 69 L HA -0.120 4.040 4.340 -0.300 0.000 0.212 69 L C 2.515 179.496 176.870 0.185 0.000 1.105 69 L CA 1.975 56.917 54.840 0.169 0.000 0.775 69 L CB -1.323 40.831 42.059 0.157 0.000 0.913 69 L HN 0.326 nan 8.230 nan 0.000 0.440 70 T N -0.580 114.035 114.554 0.102 0.000 2.777 70 T HA -0.160 4.010 4.350 -0.300 0.000 0.266 70 T C 2.035 176.761 174.700 0.044 0.000 1.040 70 T CA 1.321 63.474 62.100 0.088 0.000 1.141 70 T CB -0.287 68.617 68.868 0.060 0.000 0.868 70 T HN 0.422 nan 8.240 nan 0.000 0.444 71 A N 1.344 124.176 122.820 0.020 0.000 1.898 71 A HA 0.015 4.155 4.320 -0.300 0.000 0.216 71 A C 2.226 179.751 177.584 -0.097 0.000 1.181 71 A CA 1.165 53.194 52.037 -0.013 0.000 0.620 71 A CB -0.818 18.190 19.000 0.014 0.000 0.819 71 A HN 0.391 nan 8.150 nan 0.000 0.442 72 L N 0.333 121.468 121.223 -0.146 0.000 2.042 72 L HA -0.056 4.105 4.340 -0.300 0.000 0.210 72 L C 2.360 178.961 176.870 -0.449 0.000 1.076 72 L CA 2.383 57.018 54.840 -0.343 0.000 0.749 72 L CB -1.215 40.645 42.059 -0.332 0.000 0.893 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.136 107.471 108.800 -0.322 0.000 2.421 73 G HA2 -0.244 3.536 3.960 -0.300 0.000 0.216 73 G HA3 -0.244 3.536 3.960 -0.300 0.000 0.216 73 G C 1.586 176.318 174.900 -0.280 0.000 1.171 73 G CA 0.798 45.627 45.100 -0.451 0.000 0.775 73 G HN 0.642 nan 8.290 nan 0.000 0.543 74 A N 0.285 123.025 122.820 -0.133 0.000 2.019 74 A HA 0.120 4.260 4.320 -0.300 0.000 0.219 74 A C 2.356 179.874 177.584 -0.109 0.000 1.164 74 A CA 1.101 53.085 52.037 -0.088 0.000 0.644 74 A CB -0.271 18.708 19.000 -0.035 0.000 0.805 74 A HN 0.381 nan 8.150 nan 0.000 0.449 75 I N -0.509 119.971 120.570 -0.149 0.000 2.286 75 I HA -0.198 3.792 4.170 -0.300 0.000 0.245 75 I C 2.288 178.335 176.117 -0.115 0.000 1.104 75 I CA 0.895 62.134 61.300 -0.101 0.000 1.397 75 I CB -0.177 37.729 38.000 -0.157 0.000 1.072 75 I HN 0.274 nan 8.210 nan 0.000 0.417 76 L N 0.260 121.335 121.223 -0.245 0.000 2.083 76 L HA -0.210 3.950 4.340 -0.300 0.000 0.209 76 L C 2.330 179.057 176.870 -0.239 0.000 1.083 76 L CA 1.418 56.136 54.840 -0.205 0.000 0.752 76 L CB -0.578 41.261 42.059 -0.366 0.000 0.899 76 L HN 0.170 nan 8.230 nan 0.000 0.433 77 K N 0.394 120.661 120.400 -0.221 0.000 2.362 77 K HA -0.138 4.002 4.320 -0.300 0.000 0.200 77 K C 1.719 178.177 176.600 -0.237 0.000 1.046 77 K CA 0.913 57.088 56.287 -0.187 0.000 0.952 77 K CB 0.004 32.436 32.500 -0.113 0.000 0.753 77 K HN 0.283 nan 8.250 nan 0.000 0.466 78 K N 0.794 121.058 120.400 -0.226 0.000 2.487 78 K HA 0.038 4.178 4.320 -0.300 0.000 0.192 78 K C -0.163 176.166 176.600 -0.452 0.000 1.027 78 K CA 0.221 56.368 56.287 -0.233 0.000 1.054 78 K CB 0.141 32.584 32.500 -0.096 0.000 0.824 78 K HN -0.012 nan 8.250 nan 0.000 0.510 79 K N -0.337 119.562 120.400 -0.835 0.000 3.096 79 K HA -0.249 3.891 4.320 -0.300 0.000 0.266 79 K C 0.591 176.543 176.600 -1.079 0.000 1.043 79 K CA 0.215 55.404 56.287 -1.832 0.000 0.758 79 K CB -2.066 29.560 32.500 -1.456 0.000 1.260 79 K HN 0.614 nan 8.250 nan 0.000 0.481 80 G N 0.070 108.523 108.800 -0.579 0.000 2.241 80 G HA2 -0.332 3.449 3.960 -0.300 0.000 0.244 80 G HA3 -0.332 3.449 3.960 -0.300 0.000 0.244 80 G C -0.089 174.437 174.900 -0.624 0.000 0.998 80 G CA 0.385 45.246 45.100 -0.399 0.000 0.621 80 G HN 0.558 nan 8.290 nan 0.000 0.519 81 H N 1.556 120.368 119.070 -0.431 0.000 2.726 81 H HA 0.387 4.762 4.556 -0.302 0.000 0.244 81 H C 1.156 176.373 175.328 -0.184 0.000 1.669 81 H CA 0.373 56.244 56.048 -0.294 0.000 1.293 81 H CB -0.741 28.915 29.762 -0.177 0.000 1.640 81 H HN 0.748 nan 8.280 nan 0.000 0.553 82 H N 0.993 120.082 119.070 0.031 0.000 2.581 82 H HA 0.192 4.572 4.556 -0.294 0.000 0.275 82 H C 0.473 175.815 175.328 0.023 0.000 1.126 82 H CA -0.263 55.805 56.048 0.033 0.000 1.097 82 H CB 0.540 30.312 29.762 0.017 0.000 1.626 82 H HN 0.434 nan 8.280 nan 0.000 0.565 83 E N 1.693 121.988 120.200 0.158 0.000 2.085 83 E HA -0.163 4.008 4.350 -0.300 0.000 0.194 83 E C 2.229 178.892 176.600 0.105 0.000 0.994 83 E CA 1.242 57.708 56.400 0.109 0.000 0.801 83 E CB 0.055 29.759 29.700 0.007 0.000 0.743 83 E HN 0.543 nan 8.360 nan 0.000 0.453 84 A N 1.296 124.187 122.820 0.118 0.000 1.969 84 A HA -0.138 4.002 4.320 -0.300 0.000 0.218 84 A C 1.957 179.589 177.584 0.080 0.000 1.169 84 A CA 1.099 53.190 52.037 0.090 0.000 0.635 84 A CB 0.039 19.091 19.000 0.086 0.000 0.810 84 A HN -0.002 nan 8.150 nan 0.000 0.445 85 E N -1.300 118.954 120.200 0.091 0.000 2.498 85 E HA 0.147 4.317 4.350 -0.300 0.000 0.203 85 E C 1.415 178.054 176.600 0.066 0.000 1.013 85 E CA -0.081 56.361 56.400 0.069 0.000 0.927 85 E CB 0.337 30.069 29.700 0.054 0.000 1.012 85 E HN 0.434 nan 8.360 nan 0.000 0.482 86 L N 1.077 122.340 121.223 0.066 0.000 2.109 86 L HA -0.023 4.138 4.340 -0.300 0.000 0.207 86 L C 2.070 178.964 176.870 0.040 0.000 1.086 86 L CA 1.494 56.353 54.840 0.032 0.000 0.760 86 L CB -0.106 41.939 42.059 -0.022 0.000 0.910 86 L HN -0.087 nan 8.230 nan 0.000 0.437 87 K N -0.283 120.149 120.400 0.053 0.000 2.020 87 K HA -0.172 3.968 4.320 -0.300 0.000 0.212 87 K C -0.257 176.387 176.600 0.073 0.000 1.050 87 K CA 2.094 58.416 56.287 0.058 0.000 0.929 87 K CB -1.263 31.269 32.500 0.054 0.000 0.714 87 K HN 0.311 nan 8.250 nan 0.000 0.443 88 P HA -0.146 nan 4.420 nan 0.000 0.218 88 P C 1.271 178.649 177.300 0.131 0.000 1.149 88 P CA 0.816 63.970 63.100 0.090 0.000 0.817 88 P CB 0.093 31.844 31.700 0.084 0.000 0.785 89 L N -0.216 121.087 121.223 0.132 0.000 2.027 89 L HA -0.040 4.120 4.340 -0.300 0.000 0.206 89 L C 2.269 179.277 176.870 0.229 0.000 1.074 89 L CA 1.945 56.888 54.840 0.172 0.000 0.745 89 L CB -1.460 40.653 42.059 0.089 0.000 0.898 89 L HN -0.121 nan 8.230 nan 0.000 0.433 90 A N -1.044 121.879 122.820 0.172 0.000 1.933 90 A HA -0.278 3.862 4.320 -0.300 0.000 0.218 90 A C 2.263 179.987 177.584 0.233 0.000 1.175 90 A CA 1.688 53.900 52.037 0.291 0.000 0.628 90 A CB -0.685 18.450 19.000 0.225 0.000 0.814 90 A HN 0.627 nan 8.150 nan 0.000 0.444 91 Q N -0.402 119.482 119.800 0.140 0.000 2.096 91 Q HA -0.156 4.004 4.340 -0.300 0.000 0.204 91 Q C 2.245 178.251 176.000 0.010 0.000 0.982 91 Q CA 2.248 58.091 55.803 0.066 0.000 0.850 91 Q CB -0.336 28.433 28.738 0.053 0.000 0.901 91 Q HN 0.522 nan 8.270 nan 0.000 0.422 92 S N -1.239 114.491 115.700 0.049 0.000 2.348 92 S HA -0.101 4.190 4.470 -0.300 0.000 0.219 92 S C 1.509 175.966 174.600 -0.238 0.000 1.033 92 S CA 1.073 59.192 58.200 -0.135 0.000 0.974 92 S CB -0.252 62.965 63.200 0.028 0.000 0.868 92 S HN 0.592 nan 8.310 nan 0.000 0.459 93 H N 0.509 119.595 119.070 0.027 0.000 2.495 93 H HA 0.314 4.699 4.556 -0.285 0.000 0.287 93 H C 1.954 177.178 175.328 -0.174 0.000 1.033 93 H CA 0.970 57.074 56.048 0.094 0.000 1.307 93 H CB -0.156 29.792 29.762 0.310 0.000 1.401 93 H HN 0.400 nan 8.280 nan 0.000 0.555 94 A N -0.191 122.504 122.820 -0.210 0.000 1.911 94 A HA -0.058 4.082 4.320 -0.300 0.000 0.212 94 A C 2.202 179.583 177.584 -0.339 0.000 1.189 94 A CA 1.537 53.243 52.037 -0.552 0.000 0.639 94 A CB -0.364 18.341 19.000 -0.491 0.000 0.839 94 A HN 0.500 nan 8.150 nan 0.000 0.449 95 T N -4.142 110.276 114.554 -0.226 0.000 3.001 95 T HA 0.311 4.481 4.350 -0.300 0.000 0.251 95 T C 1.439 176.002 174.700 -0.229 0.000 1.040 95 T CA 0.703 62.692 62.100 -0.184 0.000 0.985 95 T CB 0.337 69.155 68.868 -0.083 0.000 1.011 95 T HN 0.325 nan 8.240 nan 0.000 0.509 96 K N -0.027 120.180 120.400 -0.322 0.000 2.324 96 K HA 0.282 4.423 4.320 -0.300 0.000 0.222 96 K C 2.104 178.528 176.600 -0.294 0.000 1.107 96 K CA 0.174 56.248 56.287 -0.356 0.000 0.873 96 K CB 0.101 32.279 32.500 -0.537 0.000 1.270 96 K HN 0.150 nan 8.250 nan 0.000 0.456 97 H N 1.940 120.883 119.070 -0.212 0.000 2.462 97 H HA 0.106 4.481 4.556 -0.302 0.000 0.292 97 H C -0.196 175.013 175.328 -0.198 0.000 1.049 97 H CA 0.753 56.664 56.048 -0.228 0.000 1.334 97 H CB 0.087 29.637 29.762 -0.354 0.000 1.404 97 H HN 0.028 nan 8.280 nan 0.000 0.544 98 K N 0.489 120.794 120.400 -0.160 0.000 3.653 98 K HA -0.134 4.006 4.320 -0.300 0.000 0.275 98 K C -0.642 175.846 176.600 -0.187 0.000 0.962 98 K CA 0.276 56.416 56.287 -0.245 0.000 0.773 98 K CB -2.009 30.326 32.500 -0.275 0.000 1.463 98 K HN 0.310 nan 8.250 nan 0.000 0.450 99 I N 2.112 122.629 120.570 -0.089 0.000 2.307 99 I HA 0.217 4.207 4.170 -0.300 0.000 0.289 99 I C -1.613 174.497 176.117 -0.010 0.000 1.021 99 I CA -2.444 58.851 61.300 -0.008 0.000 1.224 99 I CB 0.801 38.978 38.000 0.294 0.000 1.376 99 I HN -0.027 nan 8.210 nan 0.000 0.470 100 P HA 0.213 nan 4.420 nan 0.000 0.274 100 P C 1.262 178.592 177.300 0.048 0.000 1.246 100 P CA -0.445 62.607 63.100 -0.080 0.000 0.795 100 P CB 1.303 32.858 31.700 -0.242 0.000 1.006 101 I N 0.862 121.473 120.570 0.069 0.000 2.315 101 I HA -0.260 3.730 4.170 -0.300 0.000 0.251 101 I C 2.074 178.153 176.117 -0.065 0.000 1.125 101 I CA 1.800 63.087 61.300 -0.022 0.000 1.392 101 I CB -1.419 36.542 38.000 -0.066 0.000 1.065 101 I HN 0.523 nan 8.210 nan 0.000 0.424 102 K N 0.260 120.600 120.400 -0.101 0.000 2.103 102 K HA -0.216 3.924 4.320 -0.300 0.000 0.207 102 K C 2.088 178.398 176.600 -0.483 0.000 1.048 102 K CA 1.459 57.576 56.287 -0.283 0.000 0.930 102 K CB -0.747 31.611 32.500 -0.236 0.000 0.716 102 K HN 0.209 nan 8.250 nan 0.000 0.444 103 Y N 1.342 121.423 120.300 -0.365 0.000 2.314 103 Y HA -0.028 4.338 4.550 -0.306 0.000 0.293 103 Y C 2.156 178.050 175.900 -0.009 0.000 1.129 103 Y CA 0.229 58.242 58.100 -0.146 0.000 1.201 103 Y CB -0.490 38.028 38.460 0.095 0.000 0.999 103 Y HN -0.085 nan 8.280 nan 0.000 0.541 104 L N -0.129 121.184 121.223 0.151 0.000 2.156 104 L HA -0.123 4.037 4.340 -0.300 0.000 0.208 104 L C 2.116 179.053 176.870 0.111 0.000 1.095 104 L CA 1.380 56.314 54.840 0.156 0.000 0.770 104 L CB -0.765 41.347 42.059 0.089 0.000 0.914 104 L HN 0.173 nan 8.230 nan 0.000 0.439 105 E N -0.854 119.338 120.200 -0.014 0.000 2.051 105 E HA -0.197 3.974 4.350 -0.300 0.000 0.192 105 E C 2.167 178.829 176.600 0.104 0.000 0.991 105 E CA 1.155 57.550 56.400 -0.009 0.000 0.799 105 E CB -0.204 29.416 29.700 -0.133 0.000 0.748 105 E HN 0.304 nan 8.360 nan 0.000 0.449 106 F N 0.752 120.697 119.950 -0.009 0.000 2.171 106 F HA -0.137 4.206 4.527 -0.307 0.000 0.300 106 F C 2.307 178.152 175.800 0.075 0.000 1.090 106 F CA 0.586 58.538 58.000 -0.081 0.000 1.293 106 F CB -0.701 38.115 39.000 -0.306 0.000 1.013 106 F HN 0.037 nan 8.300 nan 0.000 0.486 107 I N -0.954 119.786 120.570 0.283 0.000 2.500 107 I HA -0.227 3.764 4.170 -0.300 0.000 0.252 107 I C 2.237 178.470 176.117 0.193 0.000 1.142 107 I CA 0.838 62.273 61.300 0.225 0.000 1.451 107 I CB -0.225 37.907 38.000 0.220 0.000 1.093 107 I HN -0.041 nan 8.210 nan 0.000 0.430 108 S N 0.460 116.276 115.700 0.194 0.000 2.370 108 S HA -0.255 4.036 4.470 -0.300 0.000 0.226 108 S C 1.822 176.537 174.600 0.191 0.000 1.033 108 S CA 1.570 59.876 58.200 0.177 0.000 1.011 108 S CB -0.330 62.972 63.200 0.169 0.000 0.852 108 S HN 0.513 nan 8.310 nan 0.000 0.457 109 E N 0.829 121.155 120.200 0.210 0.000 2.077 109 E HA -0.135 4.035 4.350 -0.300 0.000 0.193 109 E C 2.302 179.031 176.600 0.215 0.000 0.989 109 E CA 0.989 57.520 56.400 0.218 0.000 0.800 109 E CB -0.206 29.646 29.700 0.254 0.000 0.746 109 E HN 0.511 nan 8.360 nan 0.000 0.452 110 A N 0.782 123.719 122.820 0.195 0.000 1.902 110 A HA -0.172 3.969 4.320 -0.300 0.000 0.217 110 A C 2.098 179.789 177.584 0.178 0.000 1.181 110 A CA 1.077 53.212 52.037 0.163 0.000 0.623 110 A CB -0.554 18.506 19.000 0.101 0.000 0.818 110 A HN 0.195 nan 8.150 nan 0.000 0.443 111 I N -0.070 120.599 120.570 0.164 0.000 2.127 111 I HA -0.300 3.690 4.170 -0.300 0.000 0.241 111 I C 2.311 178.519 176.117 0.151 0.000 1.075 111 I CA 1.552 62.945 61.300 0.155 0.000 1.334 111 I CB -0.350 37.760 38.000 0.183 0.000 1.040 111 I HN 0.316 nan 8.210 nan 0.000 0.405 112 I N -0.263 120.437 120.570 0.217 0.000 2.208 112 I HA -0.373 3.617 4.170 -0.300 0.000 0.245 112 I C 2.712 178.992 176.117 0.271 0.000 1.097 112 I CA 1.581 63.060 61.300 0.298 0.000 1.363 112 I CB -0.823 37.380 38.000 0.339 0.000 1.051 112 I HN 0.418 nan 8.210 nan 0.000 0.413 113 H N 1.104 120.266 119.070 0.154 0.000 2.319 113 H HA -0.144 4.228 4.556 -0.306 0.000 0.299 113 H C 2.290 177.671 175.328 0.088 0.000 1.092 113 H CA 2.142 58.265 56.048 0.126 0.000 1.302 113 H CB 0.109 29.917 29.762 0.076 0.000 1.373 113 H HN 0.134 nan 8.280 nan 0.000 0.497 114 V N 1.064 120.983 119.914 0.009 0.000 2.427 114 V HA -0.226 3.715 4.120 -0.300 0.000 0.248 114 V C 2.773 178.775 176.094 -0.155 0.000 1.051 114 V CA 1.091 63.328 62.300 -0.105 0.000 1.048 114 V CB -0.505 31.307 31.823 -0.018 0.000 0.666 114 V HN 0.220 nan 8.190 nan 0.000 0.456 115 L N -0.530 120.591 121.223 -0.171 0.000 2.093 115 L HA -0.136 4.024 4.340 -0.300 0.000 0.208 115 L C 2.427 179.103 176.870 -0.325 0.000 1.085 115 L CA 1.915 56.530 54.840 -0.376 0.000 0.755 115 L CB -1.254 40.212 42.059 -0.988 0.000 0.904 115 L HN 0.437 nan 8.230 nan 0.000 0.435 116 H N -1.131 117.843 119.070 -0.160 0.000 2.389 116 H HA -0.061 4.312 4.556 -0.305 0.000 0.299 116 H C 2.100 177.395 175.328 -0.056 0.000 1.081 116 H CA 1.453 57.586 56.048 0.141 0.000 1.345 116 H CB 0.558 30.472 29.762 0.254 0.000 1.393 116 H HN 0.263 nan 8.280 nan 0.000 0.520 117 S N 0.273 115.865 115.700 -0.179 0.000 2.368 117 S HA -0.050 4.240 4.470 -0.300 0.000 0.225 117 S C 2.134 176.554 174.600 -0.301 0.000 1.030 117 S CA 0.854 58.900 58.200 -0.256 0.000 0.999 117 S CB 0.062 63.061 63.200 -0.335 0.000 0.844 117 S HN 0.463 nan 8.310 nan 0.000 0.459 118 R N -0.218 120.056 120.500 -0.376 0.000 2.223 118 R HA 0.136 4.297 4.340 -0.300 0.000 0.198 118 R C 0.104 175.912 176.300 -0.820 0.000 0.984 118 R CA 0.624 56.365 56.100 -0.598 0.000 1.018 118 R CB 0.184 30.034 30.300 -0.750 0.000 0.945 118 R HN 0.438 nan 8.270 nan 0.000 0.479 119 H N -0.512 118.467 119.070 -0.151 0.000 2.779 119 H HA 0.193 4.568 4.556 -0.301 0.000 0.230 119 H C -1.992 173.306 175.328 -0.051 0.000 1.365 119 H CA -1.675 54.319 56.048 -0.090 0.000 1.086 119 H CB 1.046 30.760 29.762 -0.080 0.000 2.038 119 H HN 0.022 nan 8.280 nan 0.000 0.558 120 P HA -0.170 nan 4.420 nan 0.000 0.215 120 P C 1.986 179.307 177.300 0.035 0.000 1.163 120 P CA 1.698 64.703 63.100 -0.159 0.000 0.894 120 P CB -0.168 31.386 31.700 -0.243 0.000 0.791 121 G N -0.175 108.651 108.800 0.043 0.000 2.485 121 G HA2 -0.224 3.557 3.960 -0.300 0.000 0.221 121 G HA3 -0.224 3.557 3.960 -0.300 0.000 0.221 121 G C 1.000 175.980 174.900 0.134 0.000 1.115 121 G CA 1.026 46.172 45.100 0.076 0.000 0.751 121 G HN 0.273 nan 8.290 nan 0.000 0.567 122 D N -1.409 119.110 120.400 0.198 0.000 2.431 122 D HA 0.143 4.603 4.640 -0.300 0.000 0.213 122 D C -0.398 176.128 176.300 0.378 0.000 1.130 122 D CA -0.319 53.843 54.000 0.270 0.000 0.834 122 D CB 0.557 41.493 40.800 0.226 0.000 0.985 122 D HN 0.254 nan 8.370 nan 0.000 0.504 123 F N 1.437 121.453 119.950 0.110 0.000 2.619 123 F HA 0.380 4.721 4.527 -0.310 0.000 0.382 123 F C 0.769 176.661 175.800 0.153 0.000 1.466 123 F CA -0.824 57.256 58.000 0.134 0.000 1.137 123 F CB 0.464 39.554 39.000 0.150 0.000 1.205 123 F HN -0.221 nan 8.300 nan 0.000 0.525 124 G N 0.436 109.254 108.800 0.030 0.000 2.553 124 G HA2 0.361 4.142 3.960 -0.300 0.000 0.278 124 G HA3 0.361 4.142 3.960 -0.300 0.000 0.278 124 G C 1.151 175.973 174.900 -0.130 0.000 1.349 124 G CA 0.013 45.105 45.100 -0.012 0.000 1.037 124 G HN 0.462 nan 8.290 nan 0.000 0.508 125 A N -0.438 122.331 122.820 -0.086 0.000 1.892 125 A HA -0.140 4.000 4.320 -0.300 0.000 0.218 125 A C 2.008 179.515 177.584 -0.128 0.000 1.188 125 A CA 2.476 54.449 52.037 -0.107 0.000 0.631 125 A CB -0.602 18.361 19.000 -0.060 0.000 0.822 125 A HN 0.528 nan 8.150 nan 0.000 0.447 126 D N -0.167 120.176 120.400 -0.095 0.000 2.149 126 D HA 0.035 4.495 4.640 -0.300 0.000 0.201 126 D C 2.194 178.429 176.300 -0.109 0.000 0.972 126 D CA 1.407 55.355 54.000 -0.087 0.000 0.835 126 D CB -0.540 40.226 40.800 -0.057 0.000 0.966 126 D HN 0.449 nan 8.370 nan 0.000 0.476 127 A N 0.958 123.705 122.820 -0.123 0.000 1.898 127 A HA -0.227 3.914 4.320 -0.300 0.000 0.216 127 A C 2.140 179.532 177.584 -0.321 0.000 1.181 127 A CA 1.392 53.358 52.037 -0.118 0.000 0.620 127 A CB -0.629 18.366 19.000 -0.008 0.000 0.819 127 A HN 0.193 nan 8.150 nan 0.000 0.442 128 Q N -0.664 118.745 119.800 -0.652 0.000 2.061 128 Q HA -0.119 4.042 4.340 -0.300 0.000 0.204 128 Q C 2.212 178.071 176.000 -0.236 0.000 0.984 128 Q CA 1.335 56.705 55.803 -0.721 0.000 0.846 128 Q CB -0.502 27.886 28.738 -0.583 0.000 0.902 128 Q HN 0.671 nan 8.270 nan 0.000 0.421 129 G N 0.733 109.424 108.800 -0.182 0.000 2.418 129 G HA2 -0.225 3.555 3.960 -0.300 0.000 0.217 129 G HA3 -0.225 3.555 3.960 -0.300 0.000 0.217 129 G C 1.506 176.350 174.900 -0.093 0.000 1.158 129 G CA 0.857 45.894 45.100 -0.106 0.000 0.771 129 G HN 0.420 nan 8.290 nan 0.000 0.545 130 A N 0.280 123.040 122.820 -0.101 0.000 1.898 130 A HA 0.048 4.188 4.320 -0.300 0.000 0.216 130 A C 2.311 179.850 177.584 -0.076 0.000 1.181 130 A CA 2.171 54.136 52.037 -0.119 0.000 0.620 130 A CB -0.352 18.583 19.000 -0.109 0.000 0.819 130 A HN 0.400 nan 8.150 nan 0.000 0.442 131 M N 0.309 119.928 119.600 0.033 0.000 2.159 131 M HA -0.095 4.205 4.480 -0.300 0.000 0.263 131 M C 1.566 177.919 176.300 0.089 0.000 1.063 131 M CA 2.074 57.455 55.300 0.136 0.000 1.110 131 M CB -0.802 32.025 32.600 0.377 0.000 1.374 131 M HN 0.432 nan 8.290 nan 0.000 0.411 132 N N -0.086 118.651 118.700 0.061 0.000 2.223 132 N HA -0.134 4.427 4.740 -0.300 0.000 0.185 132 N C 1.423 176.941 175.510 0.013 0.000 1.016 132 N CA 1.336 54.417 53.050 0.052 0.000 0.863 132 N CB -0.011 38.495 38.487 0.032 0.000 0.983 132 N HN 0.431 nan 8.380 nan 0.000 0.429 133 K N -0.415 119.957 120.400 -0.047 0.000 2.103 133 K HA 0.027 4.168 4.320 -0.300 0.000 0.204 133 K C 1.915 178.471 176.600 -0.073 0.000 1.052 133 K CA 1.000 57.238 56.287 -0.081 0.000 0.945 133 K CB -0.077 32.328 32.500 -0.158 0.000 0.722 133 K HN 0.196 nan 8.250 nan 0.000 0.443 134 A N 1.424 124.184 122.820 -0.101 0.000 1.898 134 A HA -0.093 4.047 4.320 -0.300 0.000 0.216 134 A C 2.069 179.728 177.584 0.126 0.000 1.181 134 A CA 1.122 53.152 52.037 -0.011 0.000 0.620 134 A CB -0.494 18.508 19.000 0.004 0.000 0.819 134 A HN 0.139 nan 8.150 nan 0.000 0.442 135 L N -0.777 120.505 121.223 0.099 0.000 2.156 135 L HA -0.124 4.036 4.340 -0.300 0.000 0.208 135 L C 2.603 179.588 176.870 0.191 0.000 1.095 135 L CA 1.431 56.364 54.840 0.154 0.000 0.770 135 L CB -0.422 41.713 42.059 0.127 0.000 0.914 135 L HN 0.619 nan 8.230 nan 0.000 0.439 136 E N 0.792 121.058 120.200 0.110 0.000 2.072 136 E HA -0.266 3.904 4.350 -0.300 0.000 0.191 136 E C 2.256 178.899 176.600 0.072 0.000 0.985 136 E CA 1.098 57.541 56.400 0.072 0.000 0.801 136 E CB 0.015 29.736 29.700 0.035 0.000 0.750 136 E HN 0.281 nan 8.360 nan 0.000 0.452 137 L N 0.820 122.109 121.223 0.110 0.000 2.042 137 L HA -0.151 4.009 4.340 -0.300 0.000 0.210 137 L C 2.228 179.197 176.870 0.166 0.000 1.076 137 L CA 1.837 56.769 54.840 0.152 0.000 0.749 137 L CB -0.930 41.274 42.059 0.241 0.000 0.893 137 L HN 0.297 nan 8.230 nan 0.000 0.432 138 F N 0.258 120.223 119.950 0.026 0.000 2.095 138 F HA -0.225 4.244 4.527 -0.097 0.000 0.298 138 F C 2.661 178.379 175.800 -0.138 0.000 1.104 138 F CA 2.002 59.931 58.000 -0.118 0.000 1.232 138 F CB -0.382 38.545 39.000 -0.122 0.000 0.987 138 F HN 0.021 nan 8.300 nan 0.000 0.475 139 R N 0.405 120.752 120.500 -0.256 0.000 2.115 139 R HA -0.077 4.083 4.340 -0.300 0.000 0.226 139 R C 2.362 178.474 176.300 -0.314 0.000 1.100 139 R CA 1.084 56.938 56.100 -0.410 0.000 0.980 139 R CB -0.107 30.098 30.300 -0.158 0.000 0.875 139 R HN 0.240 nan 8.270 nan 0.000 0.445 140 K N 0.234 120.537 120.400 -0.162 0.000 2.026 140 K HA -0.149 3.991 4.320 -0.300 0.000 0.208 140 K C 1.433 177.945 176.600 -0.148 0.000 1.048 140 K CA 1.676 57.893 56.287 -0.116 0.000 0.929 140 K CB -0.092 32.384 32.500 -0.040 0.000 0.713 140 K HN 0.180 nan 8.250 nan 0.000 0.439 141 D N 0.830 121.150 120.400 -0.134 0.000 2.149 141 D HA -0.093 4.368 4.640 -0.300 0.000 0.201 141 D C 1.810 177.967 176.300 -0.237 0.000 0.972 141 D CA 0.612 54.548 54.000 -0.106 0.000 0.835 141 D CB -0.087 40.748 40.800 0.058 0.000 0.966 141 D HN 0.148 nan 8.370 nan 0.000 0.476 142 I N 0.554 120.850 120.570 -0.457 0.000 2.439 142 I HA -0.196 3.795 4.170 -0.300 0.000 0.251 142 I C 2.056 177.783 176.117 -0.649 0.000 1.139 142 I CA 0.574 61.517 61.300 -0.594 0.000 1.438 142 I CB 0.103 37.552 38.000 -0.917 0.000 1.085 142 I HN -0.110 nan 8.210 nan 0.000 0.427 143 A N 0.731 123.226 122.820 -0.542 0.000 1.940 143 A HA -0.220 3.920 4.320 -0.300 0.000 0.219 143 A C 2.450 179.956 177.584 -0.130 0.000 1.176 143 A CA 1.848 53.676 52.037 -0.348 0.000 0.631 143 A CB -0.852 18.019 19.000 -0.216 0.000 0.814 143 A HN 0.530 nan 8.150 nan 0.000 0.446 144 A N -0.524 122.228 122.820 -0.114 0.000 1.898 144 A HA -0.109 4.031 4.320 -0.300 0.000 0.216 144 A C 2.102 179.682 177.584 -0.006 0.000 1.181 144 A CA 1.666 53.677 52.037 -0.043 0.000 0.620 144 A CB -0.322 18.651 19.000 -0.045 0.000 0.819 144 A HN 0.345 nan 8.150 nan 0.000 0.442 145 K N -0.923 119.463 120.400 -0.024 0.000 2.097 145 K HA -0.114 4.027 4.320 -0.300 0.000 0.206 145 K C 1.845 178.535 176.600 0.151 0.000 1.049 145 K CA 1.135 57.444 56.287 0.037 0.000 0.933 145 K CB -0.624 31.886 32.500 0.016 0.000 0.717 145 K HN 0.573 nan 8.250 nan 0.000 0.442 146 Y N 1.931 122.212 120.300 -0.031 0.000 2.097 146 Y HA -0.195 4.179 4.550 -0.293 0.000 0.282 146 Y C 2.203 178.108 175.900 0.010 0.000 1.152 146 Y CA 1.064 59.160 58.100 -0.005 0.000 1.136 146 Y CB -0.500 37.951 38.460 -0.015 0.000 0.975 146 Y HN 0.067 nan 8.280 nan 0.000 0.498 147 K N 0.072 120.577 120.400 0.175 0.000 2.097 147 K HA -0.191 3.950 4.320 -0.300 0.000 0.206 147 K C 1.836 178.461 176.600 0.041 0.000 1.049 147 K CA 1.506 57.840 56.287 0.079 0.000 0.933 147 K CB -0.277 32.250 32.500 0.045 0.000 0.717 147 K HN 0.467 nan 8.250 nan 0.000 0.442 148 E N 0.793 121.020 120.200 0.045 0.000 2.209 148 E HA -0.152 4.018 4.350 -0.300 0.000 0.196 148 E C 1.559 178.170 176.600 0.019 0.000 0.993 148 E CA 0.831 57.245 56.400 0.023 0.000 0.819 148 E CB -0.096 29.619 29.700 0.024 0.000 0.745 148 E HN 0.298 nan 8.360 nan 0.000 0.477 149 L N -0.466 120.781 121.223 0.040 0.000 2.592 149 L HA 0.261 4.421 4.340 -0.300 0.000 0.227 149 L C 1.031 177.904 176.870 0.005 0.000 1.127 149 L CA 0.020 54.878 54.840 0.029 0.000 0.884 149 L CB -0.341 41.748 42.059 0.050 0.000 1.065 149 L HN 0.074 nan 8.230 nan 0.000 0.457 150 G N -0.999 107.785 108.800 -0.025 0.000 2.757 150 G HA2 -0.193 3.587 3.960 -0.300 0.000 0.638 150 G HA3 -0.193 3.587 3.960 -0.300 0.000 0.638 150 G C -0.796 174.067 174.900 -0.062 0.000 1.344 150 G CA -0.720 44.297 45.100 -0.139 0.000 0.855 150 G HN 0.091 nan 8.290 nan 0.000 0.537 151 Y N -2.229 118.040 120.300 -0.052 0.000 2.622 151 Y HA -0.042 4.328 4.550 -0.300 0.000 0.029 151 Y C 0.773 176.648 175.900 -0.041 0.000 1.826 151 Y CA 0.962 59.018 58.100 -0.074 0.000 1.335 151 Y CB -0.965 37.412 38.460 -0.139 0.000 1.988 151 Y HN 0.840 nan 8.280 nan 0.000 0.271 152 Q N 1.902 121.782 119.800 0.133 0.000 2.302 152 Q HA 0.487 4.647 4.340 -0.300 0.000 0.332 152 Q C 0.738 176.790 176.000 0.085 0.000 0.913 152 Q CA 0.434 56.291 55.803 0.091 0.000 1.098 152 Q CB 0.971 29.736 28.738 0.044 0.000 1.236 152 Q HN 0.707 nan 8.270 nan 0.000 0.436 153 G N 0.000 108.856 108.800 0.093 0.000 5.446 153 G HA2 0.000 3.780 3.960 -0.300 0.000 0.244 153 G HA3 0.000 3.780 3.960 -0.300 0.000 0.244 153 G CA 0.000 45.130 45.100 0.050 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925