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 1kz9_1_B DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVIFGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.341 176.300 0.069 0.000 2.045 12 D CA 0.000 54.020 54.000 0.033 0.000 0.868 12 D CB 0.000 40.809 40.800 0.014 0.000 0.688 13 L N 1.083 122.398 121.223 0.153 0.000 2.322 13 L HA 0.552 4.892 4.340 0.000 0.000 0.281 13 L C 0.182 177.183 176.870 0.219 0.000 1.014 13 L CA -0.729 54.206 54.840 0.158 0.000 0.815 13 L CB 1.502 43.642 42.059 0.135 0.000 1.247 13 L HN -0.249 nan 8.230 nan 0.000 0.421 14 K N 2.287 122.759 120.400 0.120 0.000 2.182 14 K HA 0.635 4.955 4.320 0.000 0.000 0.262 14 K C 0.095 176.745 176.600 0.084 0.000 0.957 14 K CA -0.514 55.837 56.287 0.107 0.000 0.842 14 K CB 2.089 34.624 32.500 0.059 0.000 1.099 14 K HN 0.755 nan 8.250 nan 0.000 0.438 15 G N 3.459 112.311 108.800 0.087 0.000 4.370 15 G HA2 0.187 4.147 3.960 0.000 0.000 0.295 15 G HA3 0.187 4.147 3.960 0.000 0.000 0.295 15 G C -1.612 173.320 174.900 0.053 0.000 1.312 15 G CA -0.849 44.285 45.100 0.057 0.000 0.845 15 G HN 0.250 nan 8.290 nan 0.000 0.531 16 P HA -0.065 nan 4.420 nan 0.000 0.223 16 P C 0.744 178.063 177.300 0.032 0.000 1.151 16 P CA 0.962 64.085 63.100 0.038 0.000 0.787 16 P CB 0.714 32.432 31.700 0.031 0.000 0.788 17 E N -0.661 119.556 120.200 0.029 0.000 2.463 17 E HA 0.173 4.523 4.350 0.000 0.000 0.193 17 E C 0.469 177.085 176.600 0.026 0.000 1.041 17 E CA -0.297 56.117 56.400 0.023 0.000 0.879 17 E CB 0.053 29.764 29.700 0.017 0.000 0.997 17 E HN 0.328 nan 8.360 nan 0.000 0.478 18 L N 1.266 122.510 121.223 0.035 0.000 2.371 18 L HA 0.323 4.663 4.340 0.000 0.000 0.272 18 L C 0.217 177.122 176.870 0.059 0.000 1.124 18 L CA -0.221 54.645 54.840 0.043 0.000 0.816 18 L CB 0.795 42.879 42.059 0.041 0.000 1.129 18 L HN -0.155 nan 8.230 nan 0.000 0.448 19 R N 3.593 124.141 120.500 0.080 0.000 2.337 19 R HA 0.536 4.876 4.340 0.000 0.000 0.319 19 R C -0.926 175.506 176.300 0.221 0.000 0.954 19 R CA -0.495 55.684 56.100 0.131 0.000 0.840 19 R CB 1.289 31.639 30.300 0.083 0.000 1.164 19 R HN 0.366 nan 8.270 nan 0.000 0.472 20 I N 3.715 124.391 120.570 0.177 0.000 2.498 20 I HA 0.376 4.546 4.170 0.000 0.000 0.301 20 I C -0.378 175.744 176.117 0.008 0.000 0.984 20 I CA -1.117 60.246 61.300 0.104 0.000 1.204 20 I CB 1.484 39.514 38.000 0.049 0.000 1.362 20 I HN 0.413 nan 8.210 nan 0.000 0.471 21 L N 6.668 127.749 121.223 -0.238 0.000 2.362 21 L HA 0.626 4.966 4.340 0.000 0.000 0.275 21 L C -1.030 175.691 176.870 -0.248 0.000 0.998 21 L CA -0.112 54.423 54.840 -0.507 0.000 0.820 21 L CB 1.405 42.715 42.059 -1.247 0.000 1.270 21 L HN 0.397 nan 8.230 nan 0.000 0.415 22 I N 5.841 126.319 120.570 -0.153 0.000 2.410 22 I HA 0.443 4.613 4.170 0.000 0.000 0.286 22 I C -1.037 175.050 176.117 -0.050 0.000 1.009 22 I CA -0.790 60.477 61.300 -0.055 0.000 1.111 22 I CB 1.931 39.953 38.000 0.035 0.000 1.262 22 I HN 0.288 nan 8.210 nan 0.000 0.443 23 V N 5.981 125.855 119.914 -0.066 0.000 2.409 23 V HA 0.427 4.548 4.120 0.000 0.000 0.291 23 V C -0.625 175.448 176.094 -0.036 0.000 1.020 23 V CA -0.610 61.632 62.300 -0.098 0.000 0.848 23 V CB 1.358 33.111 31.823 -0.117 0.000 0.990 23 V HN 0.838 nan 8.190 nan 0.000 0.430 24 H N 2.578 121.636 119.070 -0.019 0.000 2.865 24 H HA 0.915 5.471 4.556 0.000 0.000 0.372 24 H C -0.237 175.106 175.328 0.025 0.000 1.173 24 H CA -0.376 55.672 56.048 -0.000 0.000 1.147 24 H CB 1.599 31.373 29.762 0.021 0.000 1.805 24 H HN 0.753 nan 8.280 nan 0.000 0.553 25 A N 1.485 124.419 122.820 0.191 0.000 2.272 25 A HA 0.404 4.724 4.320 0.000 0.000 0.275 25 A C 0.868 178.644 177.584 0.321 0.000 1.096 25 A CA -0.739 51.405 52.037 0.178 0.000 0.822 25 A CB 0.505 19.615 19.000 0.184 0.000 1.088 25 A HN 0.895 nan 8.150 nan 0.000 0.495 26 R N -1.102 119.548 120.500 0.249 0.000 2.308 26 R HA 0.035 4.375 4.340 0.000 0.000 0.202 26 R C -0.460 175.969 176.300 0.215 0.000 0.898 26 R CA -0.261 55.980 56.100 0.235 0.000 1.046 26 R CB 0.233 30.633 30.300 0.167 0.000 1.026 26 R HN 0.766 nan 8.270 nan 0.000 0.512 27 W N 2.318 123.673 121.300 0.092 0.000 2.253 27 W HA 0.012 4.672 4.660 0.000 0.000 0.322 27 W C 0.187 176.749 176.519 0.070 0.000 1.342 27 W CA 0.778 58.169 57.345 0.077 0.000 1.218 27 W CB 0.189 29.700 29.460 0.084 0.000 1.205 27 W HN 0.219 nan 8.180 nan 0.000 0.551 28 N N 4.694 123.023 118.700 -0.618 0.000 2.753 28 N HA -0.251 4.490 4.740 0.000 0.000 0.252 28 N C 0.581 175.980 175.510 -0.185 0.000 1.071 28 N CA 0.248 52.966 53.050 -0.554 0.000 0.690 28 N CB -0.776 37.450 38.487 -0.434 0.000 0.906 28 N HN 0.665 nan 8.380 nan 0.000 0.552 29 L N 0.138 121.267 121.223 -0.157 0.000 2.362 29 L HA -0.191 4.150 4.340 0.000 0.000 0.219 29 L C 2.486 179.304 176.870 -0.087 0.000 1.134 29 L CA 1.323 56.112 54.840 -0.083 0.000 0.807 29 L CB -0.315 41.706 42.059 -0.063 0.000 0.927 29 L HN 0.582 nan 8.230 nan 0.000 0.447 30 Q N 0.300 120.034 119.800 -0.110 0.000 2.181 30 Q HA -0.226 4.114 4.340 0.000 0.000 0.205 30 Q C 2.138 178.101 176.000 -0.062 0.000 0.980 30 Q CA 1.872 57.625 55.803 -0.084 0.000 0.862 30 Q CB 0.068 28.751 28.738 -0.092 0.000 0.905 30 Q HN 0.539 nan 8.270 nan 0.000 0.429 31 A N 0.120 122.909 122.820 -0.052 0.000 1.956 31 A HA 0.023 4.343 4.320 0.000 0.000 0.212 31 A C 1.869 179.444 177.584 -0.015 0.000 1.188 31 A CA 0.210 52.234 52.037 -0.021 0.000 0.675 31 A CB -0.129 18.880 19.000 0.014 0.000 0.845 31 A HN 0.361 nan 8.150 nan 0.000 0.455 32 I N 0.754 121.314 120.570 -0.017 0.000 2.099 32 I HA -0.258 3.912 4.170 0.000 0.000 0.239 32 I C 2.338 178.395 176.117 -0.100 0.000 1.066 32 I CA 1.734 63.011 61.300 -0.038 0.000 1.324 32 I CB -1.632 36.333 38.000 -0.059 0.000 1.037 32 I HN 0.463 nan 8.210 nan 0.000 0.401 33 E N 0.519 120.650 120.200 -0.115 0.000 2.048 33 E HA -0.240 4.110 4.350 0.000 0.000 0.202 33 E C -0.255 176.293 176.600 -0.085 0.000 1.021 33 E CA 1.951 58.283 56.400 -0.114 0.000 0.825 33 E CB -1.252 28.397 29.700 -0.084 0.000 0.756 33 E HN 0.401 nan 8.360 nan 0.000 0.454 34 P HA -0.187 nan 4.420 nan 0.000 0.216 34 P C 1.324 178.573 177.300 -0.086 0.000 1.150 34 P CA 1.253 64.307 63.100 -0.076 0.000 0.843 34 P CB -0.029 31.625 31.700 -0.077 0.000 0.787 35 L N -1.483 119.699 121.223 -0.068 0.000 2.027 35 L HA -0.123 4.217 4.340 0.000 0.000 0.206 35 L C 2.392 179.264 176.870 0.003 0.000 1.074 35 L CA 1.265 56.076 54.840 -0.047 0.000 0.745 35 L CB -1.146 40.961 42.059 0.079 0.000 0.898 35 L HN -0.147 nan 8.230 nan 0.000 0.433 36 V N 0.145 120.051 119.914 -0.013 0.000 2.407 36 V HA -0.304 3.816 4.120 0.000 0.000 0.248 36 V C 2.557 178.645 176.094 -0.009 0.000 1.055 36 V CA 1.840 64.136 62.300 -0.008 0.000 1.049 36 V CB -0.540 31.214 31.823 -0.114 0.000 0.662 36 V HN 0.433 nan 8.190 nan 0.000 0.455 37 K N 0.210 120.587 120.400 -0.038 0.000 2.057 37 K HA -0.122 4.198 4.320 0.000 0.000 0.206 37 K C 2.161 178.741 176.600 -0.033 0.000 1.050 37 K CA 1.535 57.802 56.287 -0.033 0.000 0.935 37 K CB -0.516 31.957 32.500 -0.044 0.000 0.715 37 K HN 0.490 nan 8.250 nan 0.000 0.439 38 G N 0.308 109.073 108.800 -0.059 0.000 2.408 38 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 38 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 38 G C 1.540 176.412 174.900 -0.047 0.000 1.150 38 G CA 0.813 45.864 45.100 -0.080 0.000 0.776 38 G HN 0.420 nan 8.290 nan 0.000 0.542 39 A N 0.151 122.964 122.820 -0.012 0.000 1.902 39 A HA 0.096 4.416 4.320 0.000 0.000 0.217 39 A C 2.606 180.221 177.584 0.052 0.000 1.181 39 A CA 1.807 53.873 52.037 0.048 0.000 0.623 39 A CB -0.617 18.461 19.000 0.131 0.000 0.818 39 A HN 0.233 nan 8.150 nan 0.000 0.443 40 V N -0.033 119.905 119.914 0.040 0.000 2.244 40 V HA -0.264 3.856 4.120 0.000 0.000 0.244 40 V C 2.428 178.544 176.094 0.037 0.000 1.042 40 V CA 2.276 64.600 62.300 0.040 0.000 1.006 40 V CB -0.941 30.900 31.823 0.031 0.000 0.641 40 V HN 0.633 nan 8.190 nan 0.000 0.446 41 E N -0.012 120.199 120.200 0.018 0.000 2.049 41 E HA -0.254 4.096 4.350 0.000 0.000 0.198 41 E C 2.271 178.887 176.600 0.027 0.000 1.007 41 E CA 2.107 58.515 56.400 0.013 0.000 0.809 41 E CB -0.387 29.308 29.700 -0.007 0.000 0.749 41 E HN 0.588 nan 8.360 nan 0.000 0.450 42 T N 1.074 115.649 114.554 0.034 0.000 2.699 42 T HA -0.210 4.141 4.350 0.000 0.000 0.268 42 T C 1.890 176.688 174.700 0.163 0.000 1.036 42 T CA 1.447 63.589 62.100 0.071 0.000 1.147 42 T CB -0.162 68.753 68.868 0.079 0.000 0.862 42 T HN 0.159 nan 8.240 nan 0.000 0.446 43 M N 0.023 119.723 119.600 0.166 0.000 2.086 43 M HA -0.020 4.460 4.480 0.000 0.000 0.261 43 M C 2.252 178.643 176.300 0.152 0.000 1.067 43 M CA 1.650 57.072 55.300 0.203 0.000 1.116 43 M CB -0.539 32.125 32.600 0.107 0.000 1.348 43 M HN 0.246 nan 8.290 nan 0.000 0.407 44 I N -0.096 120.525 120.570 0.085 0.000 2.162 44 I HA -0.248 3.922 4.170 0.000 0.000 0.238 44 I C 2.114 178.249 176.117 0.030 0.000 1.076 44 I CA 1.477 62.810 61.300 0.054 0.000 1.353 44 I CB -0.506 37.516 38.000 0.037 0.000 1.063 44 I HN 0.297 nan 8.210 nan 0.000 0.408 45 E N 0.461 120.669 120.200 0.012 0.000 2.204 45 E HA -0.216 4.134 4.350 0.000 0.000 0.194 45 E C 1.929 178.495 176.600 -0.056 0.000 0.989 45 E CA 0.933 57.323 56.400 -0.016 0.000 0.824 45 E CB 0.075 29.764 29.700 -0.018 0.000 0.756 45 E HN 0.351 nan 8.360 nan 0.000 0.477 46 K N -0.594 119.749 120.400 -0.096 0.000 2.391 46 K HA 0.054 4.374 4.320 0.000 0.000 0.197 46 K C 0.778 177.088 176.600 -0.482 0.000 1.087 46 K CA 0.161 56.281 56.287 -0.278 0.000 1.012 46 K CB 0.706 33.003 32.500 -0.338 0.000 0.925 46 K HN 0.106 nan 8.250 nan 0.000 0.547 47 H N 0.377 119.454 119.070 0.012 0.000 2.916 47 H HA 0.113 4.669 4.556 0.000 0.000 0.262 47 H C -0.790 174.548 175.328 0.016 0.000 1.178 47 H CA -0.090 55.968 56.048 0.016 0.000 1.090 47 H CB 0.813 30.587 29.762 0.021 0.000 1.657 47 H HN 0.181 nan 8.280 nan 0.000 0.601 48 D N 0.914 121.357 120.400 0.073 0.000 2.708 48 D HA -0.141 4.499 4.640 0.000 0.000 0.236 48 D C 0.000 176.341 176.300 0.068 0.000 1.146 48 D CA 0.389 54.422 54.000 0.054 0.000 0.662 48 D CB -1.686 39.139 40.800 0.041 0.000 1.059 48 D HN 0.130 nan 8.370 nan 0.000 0.428 49 V N 0.410 120.374 119.914 0.083 0.000 2.465 49 V HA 0.099 4.219 4.120 0.000 0.000 0.279 49 V C 1.068 177.194 176.094 0.054 0.000 1.045 49 V CA -0.519 61.824 62.300 0.071 0.000 0.938 49 V CB 1.568 33.439 31.823 0.080 0.000 0.986 49 V HN -0.019 nan 8.190 nan 0.000 0.467 50 K N 4.269 124.697 120.400 0.046 0.000 2.339 50 K HA 0.226 4.546 4.320 0.000 0.000 0.286 50 K C 1.070 177.694 176.600 0.041 0.000 1.050 50 K CA -0.284 56.026 56.287 0.039 0.000 0.956 50 K CB 0.975 33.495 32.500 0.033 0.000 0.990 50 K HN 0.566 nan 8.250 nan 0.000 0.475 51 L N 3.098 124.343 121.223 0.036 0.000 2.051 51 L HA -0.261 4.079 4.340 0.000 0.000 0.214 51 L C 2.346 179.241 176.870 0.040 0.000 1.076 51 L CA 1.693 56.555 54.840 0.037 0.000 0.758 51 L CB -0.134 41.942 42.059 0.029 0.000 0.890 51 L HN 0.762 nan 8.230 nan 0.000 0.433 52 E N -1.119 119.102 120.200 0.036 0.000 2.516 52 E HA -0.175 4.175 4.350 0.000 0.000 0.199 52 E C 0.545 177.174 176.600 0.048 0.000 1.069 52 E CA 0.590 57.012 56.400 0.038 0.000 0.876 52 E CB -0.386 29.331 29.700 0.029 0.000 0.843 52 E HN 0.526 nan 8.360 nan 0.000 0.530 53 N N 0.704 119.436 118.700 0.054 0.000 2.251 53 N HA 0.251 4.991 4.740 0.000 0.000 0.217 53 N C -0.454 175.114 175.510 0.097 0.000 1.124 53 N CA 0.037 53.129 53.050 0.069 0.000 0.843 53 N CB 0.727 39.249 38.487 0.059 0.000 1.024 53 N HN 0.234 nan 8.380 nan 0.000 0.501 54 I N 0.850 121.472 120.570 0.086 0.000 2.411 54 I HA 0.193 4.364 4.170 0.000 0.000 0.284 54 I C -0.795 175.372 176.117 0.084 0.000 1.012 54 I CA -0.750 60.600 61.300 0.083 0.000 1.119 54 I CB 1.482 39.518 38.000 0.060 0.000 1.261 54 I HN -0.315 nan 8.210 nan 0.000 0.448 55 D N 7.564 128.020 120.400 0.094 0.000 2.232 55 D HA 0.497 5.137 4.640 0.000 0.000 0.242 55 D C -0.256 176.050 176.300 0.010 0.000 1.093 55 D CA 0.065 54.111 54.000 0.076 0.000 0.845 55 D CB 1.861 42.749 40.800 0.148 0.000 1.124 55 D HN 0.289 nan 8.370 nan 0.000 0.467 56 I N 2.457 123.046 120.570 0.032 0.000 2.382 56 I HA 0.242 4.412 4.170 0.000 0.000 0.285 56 I C 0.314 176.439 176.117 0.015 0.000 1.007 56 I CA -0.519 60.806 61.300 0.041 0.000 1.142 56 I CB 1.151 39.206 38.000 0.091 0.000 1.289 56 I HN 0.072 nan 8.210 nan 0.000 0.453 57 E N 4.137 124.309 120.200 -0.048 0.000 2.299 57 E HA 0.614 4.964 4.350 0.000 0.000 0.265 57 E C -0.872 175.568 176.600 -0.268 0.000 0.911 57 E CA -0.701 55.638 56.400 -0.102 0.000 0.789 57 E CB 2.692 32.344 29.700 -0.081 0.000 1.246 57 E HN 0.628 nan 8.360 nan 0.000 0.427 58 S N -0.183 115.348 115.700 -0.283 0.000 2.634 58 S HA 0.790 5.260 4.470 0.000 0.000 0.296 58 S C -0.537 173.947 174.600 -0.194 0.000 1.104 58 S CA -0.695 57.239 58.200 -0.442 0.000 0.920 58 S CB 1.559 64.480 63.200 -0.465 0.000 1.111 58 S HN 0.399 nan 8.310 nan 0.000 0.493 59 V N -2.314 117.513 119.914 -0.144 0.000 3.078 59 V HA 0.642 4.762 4.120 0.000 0.000 0.311 59 V C -2.594 173.514 176.094 0.023 0.000 1.138 59 V CA -2.305 59.972 62.300 -0.038 0.000 1.007 59 V CB 0.796 32.605 31.823 -0.025 0.000 1.045 59 V HN 0.619 nan 8.190 nan 0.000 0.432 60 P HA 0.078 nan 4.420 nan 0.000 0.212 60 P C 0.658 178.047 177.300 0.148 0.000 1.178 60 P CA 2.331 65.493 63.100 0.103 0.000 0.915 60 P CB -0.014 31.746 31.700 0.100 0.000 0.788 61 G N -2.979 105.907 108.800 0.143 0.000 3.015 61 G HA2 0.339 4.299 3.960 0.000 0.000 0.281 61 G HA3 0.339 4.299 3.960 0.000 0.000 0.281 61 G C 0.631 175.613 174.900 0.135 0.000 1.386 61 G CA -0.116 45.079 45.100 0.159 0.000 0.959 61 G HN -0.133 nan 8.290 nan 0.000 0.522 62 S N -0.705 115.069 115.700 0.122 0.000 2.399 62 S HA -0.103 4.367 4.470 0.000 0.000 0.231 62 S C 1.578 176.234 174.600 0.094 0.000 1.022 62 S CA 1.033 59.281 58.200 0.081 0.000 0.983 62 S CB -0.271 62.960 63.200 0.052 0.000 0.803 62 S HN 0.585 nan 8.310 nan 0.000 0.480 63 W N 2.497 123.785 121.300 -0.021 0.000 2.342 63 W HA -0.144 4.516 4.660 0.000 0.000 0.297 63 W C 0.849 177.363 176.519 -0.009 0.000 1.213 63 W CA 1.397 58.731 57.345 -0.019 0.000 1.251 63 W CB -0.149 29.305 29.460 -0.010 0.000 1.136 63 W HN 0.293 nan 8.180 nan 0.000 0.526 64 E N 0.544 120.794 120.200 0.084 0.000 2.502 64 E HA -0.098 4.252 4.350 0.000 0.000 0.194 64 E C 1.768 178.320 176.600 -0.080 0.000 1.062 64 E CA 0.161 56.555 56.400 -0.010 0.000 0.867 64 E CB -0.507 29.239 29.700 0.076 0.000 0.888 64 E HN 0.077 nan 8.360 nan 0.000 0.510 65 L N 0.908 122.078 121.223 -0.089 0.000 1.970 65 L HA -0.119 4.221 4.340 0.000 0.000 0.212 65 L C -0.796 176.000 176.870 -0.123 0.000 1.071 65 L CA 2.023 56.807 54.840 -0.092 0.000 0.751 65 L CB -1.326 40.685 42.059 -0.078 0.000 0.889 65 L HN 0.123 nan 8.230 nan 0.000 0.432 66 P HA -0.186 nan 4.420 nan 0.000 0.215 66 P C 1.559 178.774 177.300 -0.141 0.000 1.153 66 P CA 1.387 64.387 63.100 -0.166 0.000 0.853 66 P CB -0.051 31.511 31.700 -0.230 0.000 0.788 67 Q N -1.198 118.507 119.800 -0.159 0.000 2.172 67 Q HA -0.036 4.304 4.340 0.000 0.000 0.200 67 Q C 2.358 178.319 176.000 -0.066 0.000 0.964 67 Q CA 1.497 57.238 55.803 -0.103 0.000 0.855 67 Q CB -0.884 27.799 28.738 -0.092 0.000 0.918 67 Q HN 0.286 nan 8.270 nan 0.000 0.444 68 G N 1.356 110.114 108.800 -0.070 0.000 2.402 68 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 68 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 68 G C 1.466 176.332 174.900 -0.058 0.000 1.162 68 G CA 0.418 45.484 45.100 -0.056 0.000 0.777 68 G HN 0.192 nan 8.290 nan 0.000 0.539 69 I N -0.162 120.364 120.570 -0.072 0.000 2.202 69 I HA -0.122 4.048 4.170 0.000 0.000 0.242 69 I C 2.878 178.971 176.117 -0.040 0.000 1.091 69 I CA 0.920 62.178 61.300 -0.071 0.000 1.368 69 I CB -0.291 37.660 38.000 -0.082 0.000 1.058 69 I HN 0.093 nan 8.210 nan 0.000 0.410 70 R N 1.127 121.602 120.500 -0.042 0.000 2.080 70 R HA -0.224 4.116 4.340 0.000 0.000 0.236 70 R C 2.406 178.704 176.300 -0.004 0.000 1.137 70 R CA 1.949 58.034 56.100 -0.025 0.000 0.943 70 R CB -0.353 29.925 30.300 -0.037 0.000 0.846 70 R HN 0.379 nan 8.270 nan 0.000 0.431 71 A N 0.074 122.889 122.820 -0.008 0.000 1.883 71 A HA -0.173 4.147 4.320 0.000 0.000 0.217 71 A C 2.268 179.870 177.584 0.030 0.000 1.186 71 A CA 2.121 54.162 52.037 0.007 0.000 0.624 71 A CB -0.592 18.409 19.000 0.001 0.000 0.822 71 A HN 0.424 nan 8.150 nan 0.000 0.444 72 S N -0.094 115.627 115.700 0.035 0.000 2.355 72 S HA -0.103 4.367 4.470 0.000 0.000 0.222 72 S C 1.658 176.371 174.600 0.188 0.000 1.031 72 S CA 1.293 59.551 58.200 0.096 0.000 0.993 72 S CB -0.578 62.650 63.200 0.046 0.000 0.859 72 S HN 0.775 nan 8.310 nan 0.000 0.453 73 I N -0.773 119.886 120.570 0.149 0.000 3.620 73 I HA 0.284 4.454 4.170 0.000 0.000 0.305 73 I C 1.340 177.512 176.117 0.092 0.000 1.243 73 I CA 0.264 61.680 61.300 0.192 0.000 1.196 73 I CB -0.327 37.758 38.000 0.142 0.000 1.004 73 I HN 0.153 nan 8.210 nan 0.000 0.487 74 A N 1.394 124.253 122.820 0.065 0.000 2.055 74 A HA 0.241 4.561 4.320 0.000 0.000 0.205 74 A C 2.304 179.899 177.584 0.019 0.000 1.235 74 A CA -0.036 52.019 52.037 0.030 0.000 0.822 74 A CB 0.018 19.030 19.000 0.020 0.000 0.903 74 A HN 0.372 nan 8.150 nan 0.000 0.473 75 R N 0.134 120.653 120.500 0.032 0.000 2.080 75 R HA 0.147 4.487 4.340 0.000 0.000 0.222 75 R C 0.090 176.375 176.300 -0.024 0.000 1.107 75 R CA 0.980 57.087 56.100 0.012 0.000 0.980 75 R CB 0.018 30.335 30.300 0.029 0.000 0.879 75 R HN 0.428 nan 8.270 nan 0.000 0.439 76 N N -0.642 118.031 118.700 -0.045 0.000 2.815 76 N HA 0.276 5.016 4.740 0.000 0.000 0.315 76 N C -0.937 174.385 175.510 -0.313 0.000 1.320 76 N CA -0.348 52.570 53.050 -0.221 0.000 0.846 76 N CB 1.650 39.911 38.487 -0.377 0.000 1.344 76 N HN -0.196 nan 8.380 nan 0.000 0.593 77 T N 1.090 115.362 114.554 -0.470 0.000 2.786 77 T HA 0.521 4.871 4.350 0.000 0.000 0.283 77 T C -1.055 173.348 174.700 -0.495 0.000 0.992 77 T CA -0.295 61.603 62.100 -0.335 0.000 0.954 77 T CB 0.099 68.863 68.868 -0.172 0.000 0.934 77 T HN 0.229 nan 8.240 nan 0.000 0.440 78 Y N 0.554 120.851 120.300 -0.004 0.000 2.562 78 Y HA 0.405 4.955 4.550 0.000 0.000 0.343 78 Y C 1.173 177.070 175.900 -0.004 0.000 1.025 78 Y CA -1.253 56.846 58.100 -0.003 0.000 1.082 78 Y CB 1.360 39.818 38.460 -0.003 0.000 1.264 78 Y HN 0.543 nan 8.280 nan 0.000 0.478 79 D N 0.591 121.091 120.400 0.167 0.000 2.327 79 D HA 0.316 4.956 4.640 0.000 0.000 0.205 79 D C 0.016 176.359 176.300 0.071 0.000 0.989 79 D CA 0.734 54.785 54.000 0.086 0.000 0.873 79 D CB 0.706 41.542 40.800 0.060 0.000 0.955 79 D HN 0.482 nan 8.370 nan 0.000 0.515 80 A N 0.202 123.071 122.820 0.082 0.000 2.608 80 A HA 0.558 4.878 4.320 0.000 0.000 0.292 80 A C -1.371 176.211 177.584 -0.002 0.000 1.066 80 A CA -0.537 51.520 52.037 0.033 0.000 0.676 80 A CB 1.650 20.660 19.000 0.017 0.000 1.277 80 A HN -0.097 nan 8.150 nan 0.000 0.413 81 V N 1.062 120.953 119.914 -0.038 0.000 2.876 81 V HA 0.622 4.742 4.120 0.000 0.000 0.312 81 V C -0.801 175.247 176.094 -0.076 0.000 1.085 81 V CA -0.374 61.867 62.300 -0.098 0.000 0.945 81 V CB 1.985 33.740 31.823 -0.114 0.000 1.017 81 V HN 0.734 nan 8.190 nan 0.000 0.428 82 I N 2.286 122.804 120.570 -0.088 0.000 2.447 82 I HA 0.593 4.763 4.170 0.000 0.000 0.287 82 I C 0.442 176.492 176.117 -0.113 0.000 1.023 82 I CA -0.453 60.795 61.300 -0.086 0.000 1.083 82 I CB 2.030 40.018 38.000 -0.020 0.000 1.245 82 I HN 0.750 nan 8.210 nan 0.000 0.434 83 G N 7.467 116.166 108.800 -0.168 0.000 2.347 83 G HA2 0.716 4.677 3.960 0.000 0.000 0.314 83 G HA3 0.716 4.677 3.960 0.000 0.000 0.314 83 G C -0.675 174.072 174.900 -0.255 0.000 1.126 83 G CA -0.310 44.690 45.100 -0.165 0.000 0.929 83 G HN 0.488 nan 8.290 nan 0.000 0.441 84 I N 2.084 122.577 120.570 -0.130 0.000 2.406 84 I HA 0.716 4.886 4.170 0.000 0.000 0.290 84 I C 0.525 176.636 176.117 -0.009 0.000 0.999 84 I CA -0.560 60.672 61.300 -0.113 0.000 1.124 84 I CB 2.340 40.377 38.000 0.062 0.000 1.289 84 I HN 0.618 nan 8.210 nan 0.000 0.441 85 G N 4.401 113.174 108.800 -0.046 0.000 2.623 85 G HA2 0.654 4.614 3.960 0.000 0.000 0.290 85 G HA3 0.654 4.614 3.960 0.000 0.000 0.290 85 G C -1.970 172.973 174.900 0.070 0.000 1.437 85 G CA -0.432 44.697 45.100 0.049 0.000 0.798 85 G HN 0.290 nan 8.290 nan 0.000 0.488 86 V N 0.658 120.676 119.914 0.173 0.000 2.525 86 V HA 0.557 4.677 4.120 0.000 0.000 0.299 86 V C -0.494 175.758 176.094 0.264 0.000 1.034 86 V CA -0.510 61.922 62.300 0.220 0.000 0.863 86 V CB 1.444 33.432 31.823 0.276 0.000 0.999 86 V HN 0.622 nan 8.190 nan 0.000 0.423 87 L N 6.012 127.364 121.223 0.215 0.000 2.333 87 L HA 0.663 5.003 4.340 0.000 0.000 0.280 87 L C -0.758 176.330 176.870 0.362 0.000 1.004 87 L CA -0.361 54.613 54.840 0.223 0.000 0.820 87 L CB 1.985 44.141 42.059 0.161 0.000 1.247 87 L HN 0.472 nan 8.230 nan 0.000 0.416 88 I N 2.638 123.358 120.570 0.250 0.000 2.509 88 I HA 0.302 4.472 4.170 0.000 0.000 0.293 88 I C -0.112 175.922 176.117 -0.138 0.000 1.020 88 I CA -1.068 60.282 61.300 0.082 0.000 1.088 88 I CB 2.126 40.233 38.000 0.179 0.000 1.267 88 I HN 0.446 nan 8.210 nan 0.000 0.430 89 K N 4.007 123.991 120.400 -0.694 0.000 2.484 89 K HA 0.303 4.623 4.320 0.000 0.000 0.280 89 K C 0.071 176.549 176.600 -0.203 0.000 1.013 89 K CA 0.311 56.154 56.287 -0.741 0.000 1.029 89 K CB 0.608 32.599 32.500 -0.848 0.000 0.902 89 K HN 0.736 nan 8.250 nan 0.000 0.481 90 G N 1.356 110.128 108.800 -0.046 0.000 2.940 90 G HA2 0.170 4.131 3.960 0.000 0.000 0.164 90 G HA3 0.170 4.131 3.960 0.000 0.000 0.164 90 G C 0.059 174.964 174.900 0.009 0.000 1.326 90 G CA -0.312 44.795 45.100 0.011 0.000 1.020 90 G HN 0.584 nan 8.290 nan 0.000 0.586 91 S N -0.732 114.983 115.700 0.025 0.000 2.458 91 S HA 0.097 4.567 4.470 0.000 0.000 0.223 91 S C 1.518 176.140 174.600 0.037 0.000 1.019 91 S CA 1.056 59.268 58.200 0.021 0.000 0.937 91 S CB -0.126 63.084 63.200 0.016 0.000 0.788 91 S HN 0.935 nan 8.310 nan 0.000 0.511 92 T N -0.526 114.064 114.554 0.060 0.000 2.888 92 T HA 0.388 4.738 4.350 0.000 0.000 0.283 92 T C 0.862 175.637 174.700 0.125 0.000 1.013 92 T CA -0.673 61.478 62.100 0.086 0.000 0.938 92 T CB 0.365 69.284 68.868 0.086 0.000 1.298 92 T HN -0.140 nan 8.240 nan 0.000 0.580 93 M N 0.152 119.846 119.600 0.156 0.000 2.561 93 M HA 0.115 4.596 4.480 0.000 0.000 0.238 93 M C 1.632 178.043 176.300 0.185 0.000 1.131 93 M CA 0.515 55.905 55.300 0.149 0.000 1.046 93 M CB -1.908 30.832 32.600 0.234 0.000 1.532 93 M HN 0.896 nan 8.290 nan 0.000 0.497 94 H N 0.736 119.882 119.070 0.127 0.000 2.289 94 H HA -0.256 4.300 4.556 0.000 0.000 0.294 94 H C 1.754 177.130 175.328 0.079 0.000 1.095 94 H CA 2.659 58.768 56.048 0.103 0.000 1.256 94 H CB -0.318 29.470 29.762 0.044 0.000 1.359 94 H HN 0.315 nan 8.280 nan 0.000 0.487 95 F N 1.459 121.378 119.950 -0.051 0.000 2.043 95 F HA -0.237 4.290 4.527 0.000 0.000 0.297 95 F C 2.231 177.931 175.800 -0.165 0.000 1.121 95 F CA 2.210 60.137 58.000 -0.121 0.000 1.199 95 F CB -0.542 38.429 39.000 -0.049 0.000 0.968 95 F HN 0.237 nan 8.300 nan 0.000 0.478 96 E N -0.335 119.752 120.200 -0.190 0.000 2.065 96 E HA -0.265 4.086 4.350 0.000 0.000 0.201 96 E C 2.043 178.339 176.600 -0.507 0.000 1.016 96 E CA 2.467 58.612 56.400 -0.426 0.000 0.818 96 E CB -0.805 28.627 29.700 -0.448 0.000 0.749 96 E HN 0.595 nan 8.360 nan 0.000 0.453 97 Y N -0.041 120.174 120.300 -0.143 0.000 2.242 97 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 97 Y C 2.172 177.993 175.900 -0.131 0.000 1.137 97 Y CA 0.616 58.645 58.100 -0.118 0.000 1.181 97 Y CB -0.287 38.124 38.460 -0.081 0.000 0.989 97 Y HN 0.068 nan 8.280 nan 0.000 0.527 98 I N -1.233 119.259 120.570 -0.130 0.000 2.252 98 I HA -0.286 3.885 4.170 0.000 0.000 0.245 98 I C 2.256 178.322 176.117 -0.085 0.000 1.102 98 I CA 1.213 62.468 61.300 -0.074 0.000 1.385 98 I CB -0.514 37.321 38.000 -0.275 0.000 1.064 98 I HN 0.135 nan 8.210 nan 0.000 0.414 99 S N 0.334 115.861 115.700 -0.288 0.000 2.359 99 S HA -0.276 4.194 4.470 0.000 0.000 0.224 99 S C 1.904 176.428 174.600 -0.126 0.000 1.035 99 S CA 1.689 59.719 58.200 -0.283 0.000 1.018 99 S CB -0.305 62.539 63.200 -0.593 0.000 0.876 99 S HN 0.441 nan 8.310 nan 0.000 0.448 100 E N 0.836 120.964 120.200 -0.120 0.000 2.038 100 E HA -0.183 4.167 4.350 0.000 0.000 0.195 100 E C 2.209 178.819 176.600 0.016 0.000 1.000 100 E CA 1.115 57.491 56.400 -0.040 0.000 0.803 100 E CB -0.262 29.426 29.700 -0.020 0.000 0.750 100 E HN 0.472 nan 8.360 nan 0.000 0.448 101 A N 0.387 123.241 122.820 0.057 0.000 1.877 101 A HA -0.149 4.171 4.320 0.000 0.000 0.216 101 A C 2.418 179.990 177.584 -0.020 0.000 1.186 101 A CA 1.559 53.632 52.037 0.060 0.000 0.620 101 A CB -0.709 18.431 19.000 0.234 0.000 0.822 101 A HN 0.233 nan 8.150 nan 0.000 0.443 102 V N -0.488 119.412 119.914 -0.024 0.000 2.343 102 V HA -0.222 3.898 4.120 0.000 0.000 0.247 102 V C 2.570 178.664 176.094 -0.000 0.000 1.051 102 V CA 1.912 64.173 62.300 -0.066 0.000 1.036 102 V CB -0.757 31.050 31.823 -0.026 0.000 0.654 102 V HN 0.366 nan 8.190 nan 0.000 0.451 103 V N 0.018 119.957 119.914 0.042 0.000 2.295 103 V HA -0.303 3.817 4.120 0.000 0.000 0.246 103 V C 2.516 178.592 176.094 -0.029 0.000 1.049 103 V CA 2.489 64.804 62.300 0.025 0.000 1.024 103 V CB -0.894 30.911 31.823 -0.031 0.000 0.648 103 V HN 0.712 nan 8.190 nan 0.000 0.447 104 H N 0.497 119.513 119.070 -0.091 0.000 2.387 104 H HA -0.103 4.453 4.556 0.000 0.000 0.299 104 H C 2.223 177.493 175.328 -0.097 0.000 1.090 104 H CA 1.886 57.879 56.048 -0.092 0.000 1.332 104 H CB -0.323 29.398 29.762 -0.068 0.000 1.386 104 H HN 0.413 nan 8.280 nan 0.000 0.516 105 G N 1.379 110.204 108.800 0.041 0.000 2.433 105 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 105 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 105 G C 2.122 176.952 174.900 -0.116 0.000 1.186 105 G CA 0.777 45.845 45.100 -0.054 0.000 0.779 105 G HN 0.373 nan 8.290 nan 0.000 0.543 106 L N -0.433 120.736 121.223 -0.092 0.000 1.989 106 L HA -0.142 4.198 4.340 0.000 0.000 0.211 106 L C 2.857 179.663 176.870 -0.107 0.000 1.071 106 L CA 1.753 56.549 54.840 -0.073 0.000 0.749 106 L CB -0.404 41.662 42.059 0.011 0.000 0.890 106 L HN 0.302 nan 8.230 nan 0.000 0.431 107 M N -0.091 119.416 119.600 -0.154 0.000 2.202 107 M HA -0.230 4.250 4.480 0.000 0.000 0.262 107 M C 2.292 178.472 176.300 -0.200 0.000 1.063 107 M CA 1.728 56.915 55.300 -0.189 0.000 1.097 107 M CB -0.465 31.988 32.600 -0.246 0.000 1.382 107 M HN 0.044 nan 8.290 nan 0.000 0.413 108 R N -0.770 119.582 120.500 -0.246 0.000 2.057 108 R HA -0.080 4.260 4.340 0.000 0.000 0.229 108 R C 1.853 178.080 176.300 -0.122 0.000 1.136 108 R CA 1.824 57.800 56.100 -0.208 0.000 0.952 108 R CB -0.530 29.643 30.300 -0.212 0.000 0.848 108 R HN 0.337 nan 8.270 nan 0.000 0.430 109 V N 0.882 120.733 119.914 -0.105 0.000 2.380 109 V HA -0.217 3.903 4.120 0.000 0.000 0.251 109 V C 2.384 178.441 176.094 -0.063 0.000 1.063 109 V CA 2.114 64.369 62.300 -0.075 0.000 1.055 109 V CB -0.913 30.866 31.823 -0.074 0.000 0.657 109 V HN 0.702 nan 8.190 nan 0.000 0.455 110 G N -0.676 108.081 108.800 -0.072 0.000 2.394 110 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 110 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 110 G C 1.541 176.409 174.900 -0.053 0.000 1.165 110 G CA 0.614 45.680 45.100 -0.057 0.000 0.784 110 G HN 0.469 nan 8.290 nan 0.000 0.535 111 L N 0.297 121.478 121.223 -0.070 0.000 2.156 111 L HA 0.018 4.358 4.340 0.000 0.000 0.208 111 L C 2.355 179.196 176.870 -0.047 0.000 1.095 111 L CA 0.714 55.518 54.840 -0.060 0.000 0.770 111 L CB -0.254 41.759 42.059 -0.077 0.000 0.914 111 L HN 0.081 nan 8.230 nan 0.000 0.439 112 D N -0.252 120.118 120.400 -0.049 0.000 2.084 112 D HA -0.145 4.495 4.640 0.000 0.000 0.196 112 D C 2.406 178.691 176.300 -0.025 0.000 0.985 112 D CA 1.798 55.777 54.000 -0.036 0.000 0.826 112 D CB -0.060 40.718 40.800 -0.037 0.000 0.978 112 D HN 0.269 nan 8.370 nan 0.000 0.456 113 S N -1.125 114.561 115.700 -0.023 0.000 2.414 113 S HA 0.144 4.614 4.470 0.000 0.000 0.227 113 S C 1.884 176.479 174.600 -0.008 0.000 1.022 113 S CA 1.180 59.373 58.200 -0.012 0.000 0.958 113 S CB 0.220 63.417 63.200 -0.005 0.000 0.797 113 S HN 0.356 nan 8.310 nan 0.000 0.493 114 G N 0.150 108.942 108.800 -0.013 0.000 2.175 114 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 114 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 114 G C -0.015 174.883 174.900 -0.003 0.000 0.982 114 G CA -0.007 45.087 45.100 -0.010 0.000 0.641 114 G HN 0.757 nan 8.290 nan 0.000 0.527 115 V N 1.813 121.728 119.914 0.001 0.000 2.407 115 V HA 0.471 4.591 4.120 0.000 0.000 0.278 115 V C -1.629 174.464 176.094 -0.001 0.000 1.037 115 V CA -1.677 60.630 62.300 0.012 0.000 0.900 115 V CB 1.552 33.395 31.823 0.032 0.000 0.983 115 V HN 0.093 nan 8.190 nan 0.000 0.459 116 P HA 0.139 nan 4.420 nan 0.000 0.267 116 P C -0.818 176.473 177.300 -0.016 0.000 1.205 116 P CA 0.115 63.210 63.100 -0.008 0.000 0.765 116 P CB 0.529 32.229 31.700 -0.001 0.000 0.828 117 V N 5.691 125.590 119.914 -0.025 0.000 2.376 117 V HA 0.225 4.345 4.120 0.000 0.000 0.287 117 V C 0.152 176.230 176.094 -0.027 0.000 1.015 117 V CA -0.706 61.574 62.300 -0.034 0.000 0.834 117 V CB 1.146 32.944 31.823 -0.042 0.000 1.001 117 V HN 0.386 nan 8.190 nan 0.000 0.428 118 I N 4.614 125.160 120.570 -0.040 0.000 2.441 118 I HA 0.206 4.377 4.170 0.000 0.000 0.287 118 I C 0.061 176.103 176.117 -0.124 0.000 1.049 118 I CA -0.442 60.828 61.300 -0.051 0.000 1.381 118 I CB 0.533 38.510 38.000 -0.038 0.000 1.409 118 I HN 0.530 nan 8.210 nan 0.000 0.523 119 F N 5.891 125.661 119.950 -0.299 0.000 2.541 119 F HA 0.437 4.964 4.527 0.000 0.000 0.347 119 F C 1.066 176.395 175.800 -0.785 0.000 1.242 119 F CA -0.644 57.129 58.000 -0.378 0.000 1.123 119 F CB 0.210 39.081 39.000 -0.216 0.000 1.354 119 F HN 0.516 nan 8.300 nan 0.000 0.621 120 G N 6.550 114.591 108.800 -1.265 0.000 3.959 120 G HA2 0.292 4.252 3.960 0.000 0.000 0.298 120 G HA3 0.292 4.252 3.960 0.000 0.000 0.298 120 G C -0.894 173.216 174.900 -1.317 0.000 1.211 120 G CA -0.256 43.520 45.100 -2.206 0.000 1.001 120 G HN 0.492 nan 8.290 nan 0.000 0.561 121 L N 0.986 121.433 121.223 -1.293 0.000 2.272 121 L HA 0.583 4.923 4.340 0.000 0.000 0.289 121 L C -0.456 176.120 176.870 -0.490 0.000 1.032 121 L CA -0.753 53.593 54.840 -0.823 0.000 0.810 121 L CB 1.071 42.562 42.059 -0.946 0.000 1.205 121 L HN -0.021 nan 8.230 nan 0.000 0.422 122 L N 4.771 125.921 121.223 -0.122 0.000 2.275 122 L HA 0.499 4.839 4.340 0.000 0.000 0.288 122 L C 0.015 176.948 176.870 0.104 0.000 1.046 122 L CA -0.513 54.351 54.840 0.040 0.000 0.805 122 L CB 1.463 43.586 42.059 0.107 0.000 1.193 122 L HN 0.702 nan 8.230 nan 0.000 0.426 123 T N 0.685 115.340 114.554 0.168 0.000 3.060 123 T HA 0.537 4.887 4.350 0.000 0.000 0.367 123 T C -0.239 174.655 174.700 0.324 0.000 1.229 123 T CA -0.699 61.588 62.100 0.313 0.000 1.104 123 T CB 0.589 69.612 68.868 0.259 0.000 1.083 123 T HN 0.307 nan 8.240 nan 0.000 0.524 124 V N 1.414 121.467 119.914 0.231 0.000 3.177 124 V HA 0.601 4.721 4.120 0.000 0.000 0.319 124 V C 1.098 177.131 176.094 -0.102 0.000 1.125 124 V CA -1.261 61.087 62.300 0.080 0.000 1.029 124 V CB 1.262 33.130 31.823 0.074 0.000 1.119 124 V HN 0.658 nan 8.190 nan 0.000 0.452 125 L N 0.926 122.083 121.223 -0.109 0.000 2.375 125 L HA 0.298 4.638 4.340 0.000 0.000 0.215 125 L C 0.459 177.259 176.870 -0.116 0.000 1.108 125 L CA 0.761 55.490 54.840 -0.185 0.000 0.830 125 L CB -0.446 41.541 42.059 -0.121 0.000 0.959 125 L HN 1.049 nan 8.230 nan 0.000 0.457 126 N N -3.412 115.262 118.700 -0.044 0.000 3.046 126 N HA 0.047 4.787 4.740 0.000 0.000 0.243 126 N C 0.111 175.641 175.510 0.034 0.000 1.452 126 N CA -0.656 52.392 53.050 -0.004 0.000 0.882 126 N CB 0.787 39.265 38.487 -0.015 0.000 1.425 126 N HN -0.239 nan 8.380 nan 0.000 0.517 127 E N 0.102 120.330 120.200 0.047 0.000 2.085 127 E HA -0.205 4.145 4.350 0.000 0.000 0.194 127 E C 0.919 177.542 176.600 0.038 0.000 0.994 127 E CA 1.757 58.186 56.400 0.049 0.000 0.801 127 E CB -0.084 29.633 29.700 0.027 0.000 0.743 127 E HN 0.646 nan 8.360 nan 0.000 0.453 128 E N 0.359 120.574 120.200 0.024 0.000 2.070 128 E HA -0.220 4.130 4.350 0.000 0.000 0.197 128 E C 2.132 178.761 176.600 0.049 0.000 1.004 128 E CA 1.719 58.134 56.400 0.025 0.000 0.805 128 E CB -0.190 29.507 29.700 -0.005 0.000 0.744 128 E HN 0.439 nan 8.360 nan 0.000 0.451 129 Q N -0.558 119.263 119.800 0.034 0.000 2.170 129 Q HA -0.087 4.254 4.340 0.000 0.000 0.203 129 Q C 2.162 178.216 176.000 0.090 0.000 0.976 129 Q CA 1.221 57.058 55.803 0.057 0.000 0.858 129 Q CB -0.155 28.602 28.738 0.031 0.000 0.907 129 Q HN 0.297 nan 8.270 nan 0.000 0.433 130 A N 1.130 123.994 122.820 0.074 0.000 1.855 130 A HA -0.146 4.174 4.320 0.000 0.000 0.215 130 A C 2.099 179.714 177.584 0.051 0.000 1.191 130 A CA 1.060 53.139 52.037 0.069 0.000 0.613 130 A CB -0.693 18.360 19.000 0.089 0.000 0.829 130 A HN 0.266 nan 8.150 nan 0.000 0.442 131 L N -2.206 119.052 121.223 0.058 0.000 2.046 131 L HA -0.204 4.136 4.340 0.000 0.000 0.208 131 L C 2.595 179.504 176.870 0.065 0.000 1.077 131 L CA 1.762 56.628 54.840 0.043 0.000 0.747 131 L CB -0.712 41.372 42.059 0.042 0.000 0.896 131 L HN 0.554 nan 8.230 nan 0.000 0.432 132 Y N 1.179 121.467 120.300 -0.020 0.000 2.207 132 Y HA -0.224 4.326 4.550 0.000 0.000 0.287 132 Y C 2.397 178.289 175.900 -0.012 0.000 1.156 132 Y CA 1.512 59.608 58.100 -0.008 0.000 1.182 132 Y CB -0.100 38.362 38.460 0.004 0.000 0.979 132 Y HN 0.013 nan 8.280 nan 0.000 0.521 133 R N -0.604 119.893 120.500 -0.005 0.000 2.320 133 R HA 0.234 4.575 4.340 0.000 0.000 0.211 133 R C 1.445 177.638 176.300 -0.178 0.000 0.931 133 R CA 0.476 56.459 56.100 -0.196 0.000 1.071 133 R CB 0.060 30.106 30.300 -0.422 0.000 1.025 133 R HN 0.278 nan 8.270 nan 0.000 0.495 134 A N -0.203 122.542 122.820 -0.126 0.000 2.390 134 A HA 0.367 4.687 4.320 0.000 0.000 0.232 134 A C 1.329 178.819 177.584 -0.156 0.000 1.233 134 A CA 0.447 52.404 52.037 -0.134 0.000 0.907 134 A CB 0.370 19.325 19.000 -0.075 0.000 0.967 134 A HN 0.341 nan 8.150 nan 0.000 0.512 135 G N -1.457 107.236 108.800 -0.179 0.000 2.176 135 G HA2 -0.159 3.801 3.960 0.000 0.000 0.232 135 G HA3 -0.159 3.801 3.960 0.000 0.000 0.232 135 G C -0.081 174.737 174.900 -0.136 0.000 0.986 135 G CA 0.194 45.181 45.100 -0.187 0.000 0.643 135 G HN 0.304 nan 8.290 nan 0.000 0.522 136 L N 0.849 122.017 121.223 -0.092 0.000 2.456 136 L HA 0.528 4.868 4.340 0.000 0.000 0.257 136 L C 1.053 177.930 176.870 0.012 0.000 1.162 136 L CA -0.191 54.629 54.840 -0.034 0.000 0.808 136 L CB 0.259 42.313 42.059 -0.008 0.000 1.136 136 L HN 0.302 nan 8.230 nan 0.000 0.466 137 N N 1.850 120.577 118.700 0.045 0.000 2.714 137 N HA -0.218 4.522 4.740 0.000 0.000 0.252 137 N C 0.931 176.536 175.510 0.158 0.000 1.014 137 N CA 1.046 54.159 53.050 0.105 0.000 0.735 137 N CB -1.285 37.293 38.487 0.151 0.000 0.924 137 N HN 1.047 nan 8.380 nan 0.000 0.540 138 G N -2.536 106.295 108.800 0.052 0.000 2.148 138 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 138 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 138 G C 0.506 175.329 174.900 -0.128 0.000 0.981 138 G CA 0.742 45.867 45.100 0.042 0.000 0.670 138 G HN 0.938 nan 8.290 nan 0.000 0.528 139 G N -1.253 107.261 108.800 -0.477 0.000 2.488 139 G HA2 0.590 4.550 3.960 0.000 0.000 0.318 139 G HA3 0.590 4.550 3.960 0.000 0.000 0.318 139 G C -0.464 174.197 174.900 -0.398 0.000 1.188 139 G CA -0.176 44.293 45.100 -1.053 0.000 0.944 139 G HN 0.787 nan 8.290 nan 0.000 0.495 140 H N 0.303 119.153 119.070 -0.368 0.000 2.580 140 H HA 0.270 4.826 4.556 0.000 0.000 0.322 140 H C 0.240 175.491 175.328 -0.128 0.000 1.082 140 H CA -0.660 55.265 56.048 -0.205 0.000 1.383 140 H CB 0.927 30.573 29.762 -0.193 0.000 1.450 140 H HN 0.327 nan 8.280 nan 0.000 0.505 141 N N 3.411 121.720 118.700 -0.651 0.000 2.402 141 N HA -0.046 4.694 4.740 0.000 0.000 0.259 141 N C 0.070 175.100 175.510 -0.800 0.000 1.167 141 N CA 0.193 52.916 53.050 -0.546 0.000 0.949 141 N CB -0.016 38.239 38.487 -0.388 0.000 1.212 141 N HN 0.669 nan 8.380 nan 0.000 0.493 142 H N 1.758 120.350 119.070 -0.797 0.000 2.518 142 H HA 0.015 4.571 4.556 0.000 0.000 0.289 142 H C 1.790 176.220 175.328 -1.496 0.000 1.051 142 H CA 1.283 56.747 56.048 -0.974 0.000 1.280 142 H CB 0.026 29.311 29.762 -0.796 0.000 1.380 142 H HN 0.699 nan 8.280 nan 0.000 0.566 143 G N -0.018 108.165 108.800 -1.029 0.000 2.448 143 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 143 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 143 G C 1.462 176.148 174.900 -0.358 0.000 1.127 143 G CA 0.712 45.398 45.100 -0.690 0.000 0.766 143 G HN 0.484 nan 8.290 nan 0.000 0.552 144 N N 0.710 119.190 118.700 -0.366 0.000 2.084 144 N HA -0.104 4.636 4.740 0.000 0.000 0.190 144 N C 1.538 176.984 175.510 -0.107 0.000 1.030 144 N CA 1.050 53.994 53.050 -0.177 0.000 0.849 144 N CB -0.090 38.294 38.487 -0.172 0.000 1.012 144 N HN 0.149 nan 8.380 nan 0.000 0.423 145 D N 0.567 120.842 120.400 -0.208 0.000 2.104 145 D HA -0.163 4.478 4.640 0.000 0.000 0.194 145 D C 1.686 178.041 176.300 0.092 0.000 0.994 145 D CA 0.901 54.864 54.000 -0.063 0.000 0.830 145 D CB -0.325 40.409 40.800 -0.110 0.000 0.959 145 D HN 0.419 nan 8.370 nan 0.000 0.452 146 W N 1.448 122.761 121.300 0.022 0.000 2.374 146 W HA 0.014 4.674 4.660 0.000 0.000 0.288 146 W C 2.520 179.036 176.519 -0.005 0.000 1.218 146 W CA 0.793 58.148 57.345 0.016 0.000 1.245 146 W CB -1.503 27.964 29.460 0.013 0.000 1.126 146 W HN 0.017 nan 8.180 nan 0.000 0.545 147 G N 0.144 109.053 108.800 0.182 0.000 2.421 147 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 147 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 147 G C 1.763 176.654 174.900 -0.015 0.000 1.171 147 G CA 1.571 46.726 45.100 0.092 0.000 0.775 147 G HN 0.227 nan 8.290 nan 0.000 0.543 148 S N 1.261 116.953 115.700 -0.014 0.000 2.356 148 S HA -0.048 4.422 4.470 0.000 0.000 0.223 148 S C 2.833 177.358 174.600 -0.125 0.000 1.032 148 S CA 1.300 59.392 58.200 -0.181 0.000 1.005 148 S CB -0.575 62.666 63.200 0.067 0.000 0.867 148 S HN 0.608 nan 8.310 nan 0.000 0.449 149 A N 1.889 124.718 122.820 0.015 0.000 1.903 149 A HA -0.105 4.215 4.320 0.000 0.000 0.219 149 A C 2.388 179.975 177.584 0.005 0.000 1.191 149 A CA 2.114 54.175 52.037 0.040 0.000 0.638 149 A CB -1.313 17.760 19.000 0.122 0.000 0.823 149 A HN 0.554 nan 8.150 nan 0.000 0.451 150 A N -0.779 122.046 122.820 0.009 0.000 1.883 150 A HA -0.031 4.289 4.320 0.000 0.000 0.217 150 A C 2.269 179.828 177.584 -0.042 0.000 1.186 150 A CA 1.956 53.990 52.037 -0.005 0.000 0.624 150 A CB -1.079 17.929 19.000 0.013 0.000 0.822 150 A HN 0.466 nan 8.150 nan 0.000 0.444 151 V N 0.018 119.863 119.914 -0.114 0.000 2.287 151 V HA -0.300 3.820 4.120 0.000 0.000 0.248 151 V C 2.563 178.602 176.094 -0.092 0.000 1.053 151 V CA 2.429 64.643 62.300 -0.144 0.000 1.027 151 V CB -0.771 30.829 31.823 -0.372 0.000 0.646 151 V HN 0.776 nan 8.190 nan 0.000 0.447 152 E N -0.597 119.545 120.200 -0.098 0.000 2.077 152 E HA -0.246 4.104 4.350 0.000 0.000 0.193 152 E C 2.261 178.852 176.600 -0.015 0.000 0.989 152 E CA 1.441 57.818 56.400 -0.039 0.000 0.800 152 E CB -0.043 29.644 29.700 -0.021 0.000 0.746 152 E HN 0.367 nan 8.360 nan 0.000 0.452 153 M N -0.179 119.414 119.600 -0.012 0.000 2.254 153 M HA -0.006 4.475 4.480 0.000 0.000 0.265 153 M C 2.346 178.647 176.300 0.001 0.000 1.066 153 M CA 1.315 56.614 55.300 -0.002 0.000 1.123 153 M CB -1.268 31.333 32.600 0.002 0.000 1.388 153 M HN 0.223 nan 8.290 nan 0.000 0.425 154 G N 0.534 109.333 108.800 -0.001 0.000 2.421 154 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 154 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 154 G C 1.682 176.587 174.900 0.009 0.000 1.171 154 G CA 0.565 45.671 45.100 0.009 0.000 0.775 154 G HN 0.412 nan 8.290 nan 0.000 0.543 155 L N 0.019 121.245 121.223 0.005 0.000 2.046 155 L HA -0.049 4.292 4.340 0.000 0.000 0.208 155 L C 2.907 179.782 176.870 0.008 0.000 1.077 155 L CA 1.304 56.150 54.840 0.009 0.000 0.747 155 L CB -0.335 41.730 42.059 0.011 0.000 0.896 155 L HN 0.169 nan 8.230 nan 0.000 0.432 156 K N 0.255 120.659 120.400 0.006 0.000 2.283 156 K HA -0.062 4.258 4.320 0.000 0.000 0.202 156 K C 1.873 178.476 176.600 0.005 0.000 1.048 156 K CA 1.097 57.388 56.287 0.006 0.000 0.948 156 K CB -0.151 32.351 32.500 0.005 0.000 0.742 156 K HN 0.268 nan 8.250 nan 0.000 0.458 157 A N 1.107 123.931 122.820 0.005 0.000 2.238 157 A HA 0.092 4.412 4.320 0.000 0.000 0.208 157 A C 0.344 177.931 177.584 0.005 0.000 1.177 157 A CA -0.032 52.008 52.037 0.005 0.000 0.804 157 A CB -0.413 18.591 19.000 0.007 0.000 0.823 157 A HN 0.243 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.227 121.223 0.006 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.006 0.000 0.813 158 L CB 0.000 42.061 42.059 0.004 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502