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 3oa4_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSNKLDHIGI AVTSIKDVLP FYVGSLKLKL LGMEDLPSQG VKIAFLEIGE DATA SEQUENCE SKIELLEPLS EESPIAKFIQ KRGEGIHHIA IGVKSIEERI QEVKENGVQM DATA SEQUENCE INDEPVPGAR GAQVAFLHPR SARGVLYEFC EKKEQAEN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.580 176.600 -0.033 0.000 0.988 5 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 5 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 6 S N -0.057 115.628 115.700 -0.026 0.000 2.691 6 S HA -0.251 4.208 4.470 -0.018 0.000 0.262 6 S C -0.231 174.351 174.600 -0.029 0.000 1.284 6 S CA 1.370 59.553 58.200 -0.029 0.000 1.372 6 S CB -2.586 60.592 63.200 -0.037 0.000 1.693 6 S HN 0.788 nan 8.310 nan 0.000 0.647 7 N N 2.677 121.360 118.700 -0.029 0.000 2.357 7 N HA 0.305 5.034 4.740 -0.018 0.000 0.257 7 N C -0.295 175.215 175.510 -0.002 0.000 1.250 7 N CA 0.713 53.752 53.050 -0.017 0.000 0.862 7 N CB 0.270 38.752 38.487 -0.009 0.000 1.066 7 N HN 0.527 nan 8.380 nan 0.000 0.468 8 K N 1.527 121.932 120.400 0.008 0.000 2.385 8 K HA 0.371 4.680 4.320 -0.018 0.000 0.248 8 K C -1.048 175.570 176.600 0.031 0.000 0.955 8 K CA -1.005 55.292 56.287 0.018 0.000 0.816 8 K CB 1.999 34.508 32.500 0.016 0.000 1.250 8 K HN 0.245 nan 8.250 nan 0.000 0.434 9 L N 3.220 124.464 121.223 0.035 0.000 2.363 9 L HA 0.039 4.368 4.340 -0.018 0.000 0.286 9 L C 0.996 177.894 176.870 0.046 0.000 1.106 9 L CA 0.450 55.315 54.840 0.042 0.000 0.859 9 L CB 0.012 42.100 42.059 0.048 0.000 1.223 9 L HN 0.697 nan 8.230 nan 0.000 0.446 10 D N 3.222 123.644 120.400 0.036 0.000 2.085 10 D HA -0.089 4.541 4.640 -0.018 0.000 0.199 10 D C 0.077 176.483 176.300 0.176 0.000 0.981 10 D CA 1.190 55.245 54.000 0.091 0.000 0.834 10 D CB 0.353 41.218 40.800 0.109 0.000 0.992 10 D HN 0.735 nan 8.370 nan 0.000 0.457 11 H N -2.272 116.845 119.070 0.078 0.000 2.932 11 H HA 0.419 4.963 4.556 -0.020 0.000 0.307 11 H C -1.241 174.106 175.328 0.031 0.000 1.391 11 H CA -0.854 55.233 56.048 0.065 0.000 1.130 11 H CB 0.632 30.451 29.762 0.095 0.000 1.836 11 H HN -0.133 nan 8.280 nan 0.000 0.522 12 I N 1.342 121.996 120.570 0.139 0.000 2.418 12 I HA 0.367 4.526 4.170 -0.018 0.000 0.287 12 I C 0.616 176.704 176.117 -0.047 0.000 1.008 12 I CA -0.746 60.546 61.300 -0.013 0.000 1.104 12 I CB 1.940 39.942 38.000 0.003 0.000 1.264 12 I HN 0.736 nan 8.210 nan 0.000 0.438 13 G N 7.244 115.825 108.800 -0.364 0.000 2.390 13 G HA2 0.671 4.620 3.960 -0.018 0.000 0.270 13 G HA3 0.671 4.620 3.960 -0.018 0.000 0.270 13 G C -0.562 174.207 174.900 -0.220 0.000 1.211 13 G CA -0.292 44.549 45.100 -0.433 0.000 0.842 13 G HN 0.524 nan 8.290 nan 0.000 0.519 14 I N 1.717 122.211 120.570 -0.128 0.000 2.478 14 I HA 0.373 4.532 4.170 -0.018 0.000 0.287 14 I C 0.391 176.479 176.117 -0.049 0.000 1.042 14 I CA -0.888 60.385 61.300 -0.045 0.000 1.067 14 I CB 2.069 40.060 38.000 -0.015 0.000 1.233 14 I HN 0.565 nan 8.210 nan 0.000 0.431 15 A N 6.970 129.796 122.820 0.010 0.000 2.362 15 A HA 0.672 4.982 4.320 -0.018 0.000 0.276 15 A C -0.243 177.382 177.584 0.067 0.000 1.153 15 A CA -0.285 51.762 52.037 0.017 0.000 0.813 15 A CB 0.480 19.570 19.000 0.150 0.000 1.081 15 A HN 0.620 nan 8.150 nan 0.000 0.507 16 V N 0.369 120.297 119.914 0.022 0.000 2.925 16 V HA 0.684 4.793 4.120 -0.018 0.000 0.311 16 V C 0.687 176.791 176.094 0.016 0.000 1.104 16 V CA 0.060 62.379 62.300 0.032 0.000 0.954 16 V CB 1.092 32.933 31.823 0.030 0.000 1.022 16 V HN 1.082 nan 8.190 nan 0.000 0.427 17 T N -1.156 113.411 114.554 0.020 0.000 3.023 17 T HA 0.151 4.491 4.350 -0.018 0.000 0.266 17 T C 0.806 175.507 174.700 0.002 0.000 1.093 17 T CA 1.003 63.108 62.100 0.009 0.000 1.129 17 T CB -0.099 68.774 68.868 0.009 0.000 0.899 17 T HN 1.499 nan 8.240 nan 0.000 0.491 18 S N -0.844 114.860 115.700 0.006 0.000 2.689 18 S HA 0.465 4.924 4.470 -0.018 0.000 0.274 18 S C 0.509 175.114 174.600 0.009 0.000 1.176 18 S CA -0.875 57.327 58.200 0.003 0.000 1.014 18 S CB 0.692 63.898 63.200 0.009 0.000 1.071 18 S HN 0.232 nan 8.310 nan 0.000 0.478 19 I N 4.240 124.804 120.570 -0.011 0.000 2.226 19 I HA -0.129 4.030 4.170 -0.018 0.000 0.245 19 I C 2.579 178.709 176.117 0.021 0.000 1.100 19 I CA 1.226 62.518 61.300 -0.014 0.000 1.374 19 I CB -0.125 37.841 38.000 -0.055 0.000 1.057 19 I HN 0.708 nan 8.210 nan 0.000 0.413 20 K N 0.683 121.092 120.400 0.015 0.000 2.103 20 K HA -0.242 4.067 4.320 -0.018 0.000 0.207 20 K C 1.489 178.116 176.600 0.045 0.000 1.048 20 K CA 1.888 58.190 56.287 0.026 0.000 0.930 20 K CB -0.007 32.502 32.500 0.015 0.000 0.716 20 K HN 0.228 nan 8.250 nan 0.000 0.444 21 D N -0.490 119.937 120.400 0.045 0.000 2.317 21 D HA -0.092 4.537 4.640 -0.018 0.000 0.211 21 D C 1.542 177.894 176.300 0.086 0.000 0.966 21 D CA 1.030 55.061 54.000 0.052 0.000 0.876 21 D CB 0.449 41.270 40.800 0.034 0.000 0.927 21 D HN 0.258 nan 8.370 nan 0.000 0.519 22 V N -2.407 117.585 119.914 0.130 0.000 3.621 22 V HA 0.094 4.203 4.120 -0.018 0.000 0.263 22 V C 1.954 178.250 176.094 0.337 0.000 1.272 22 V CA -0.000 62.445 62.300 0.242 0.000 1.080 22 V CB -0.121 31.904 31.823 0.337 0.000 0.816 22 V HN -0.078 nan 8.190 nan 0.000 0.451 23 L N 1.120 122.474 121.223 0.218 0.000 2.081 23 L HA 0.015 4.344 4.340 -0.018 0.000 0.212 23 L C 0.084 177.051 176.870 0.161 0.000 1.080 23 L CA 2.199 57.153 54.840 0.191 0.000 0.754 23 L CB -2.074 40.043 42.059 0.097 0.000 0.893 23 L HN 0.321 nan 8.230 nan 0.000 0.433 24 P HA -0.219 nan 4.420 nan 0.000 0.216 24 P C 1.833 179.191 177.300 0.097 0.000 1.150 24 P CA 1.315 64.472 63.100 0.094 0.000 0.837 24 P CB -0.113 31.637 31.700 0.084 0.000 0.786 25 F N -1.453 118.487 119.950 -0.017 0.000 2.098 25 F HA -0.184 4.332 4.527 -0.019 0.000 0.294 25 F C 2.115 177.823 175.800 -0.152 0.000 1.107 25 F CA 1.421 59.346 58.000 -0.125 0.000 1.234 25 F CB -0.700 38.158 39.000 -0.237 0.000 1.002 25 F HN -0.168 nan 8.300 nan 0.000 0.472 26 Y N -0.330 119.929 120.300 -0.068 0.000 2.163 26 Y HA -0.173 4.367 4.550 -0.017 0.000 0.288 26 Y C 2.389 178.192 175.900 -0.162 0.000 1.136 26 Y CA 1.729 59.730 58.100 -0.166 0.000 1.147 26 Y CB -0.621 37.853 38.460 0.023 0.000 0.987 26 Y HN -0.087 nan 8.280 nan 0.000 0.509 27 V N -1.287 118.668 119.914 0.068 0.000 2.500 27 V HA -0.077 4.032 4.120 -0.018 0.000 0.243 27 V C 2.353 178.427 176.094 -0.034 0.000 1.039 27 V CA 1.710 64.023 62.300 0.021 0.000 1.053 27 V CB -1.109 30.739 31.823 0.043 0.000 0.695 27 V HN 0.497 nan 8.190 nan 0.000 0.463 28 G N -0.533 108.241 108.800 -0.043 0.000 2.395 28 G HA2 -0.141 3.808 3.960 -0.018 0.000 0.214 28 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.214 28 G C 1.794 176.631 174.900 -0.104 0.000 1.177 28 G CA 1.164 46.234 45.100 -0.051 0.000 0.794 28 G HN 0.495 nan 8.290 nan 0.000 0.532 29 S N 0.045 115.621 115.700 -0.206 0.000 2.412 29 S HA 0.106 4.566 4.470 -0.018 0.000 0.223 29 S C 1.950 176.360 174.600 -0.318 0.000 1.048 29 S CA 0.137 58.181 58.200 -0.259 0.000 0.954 29 S CB -0.119 62.902 63.200 -0.298 0.000 0.840 29 S HN 0.096 nan 8.310 nan 0.000 0.503 30 L N 1.511 122.440 121.223 -0.490 0.000 2.395 30 L HA 0.251 4.580 4.340 -0.018 0.000 0.218 30 L C 0.530 177.306 176.870 -0.156 0.000 1.130 30 L CA 1.062 55.697 54.840 -0.342 0.000 0.826 30 L CB -0.950 40.861 42.059 -0.412 0.000 0.941 30 L HN 0.258 nan 8.230 nan 0.000 0.451 31 K N -0.179 120.146 120.400 -0.125 0.000 3.125 31 K HA -0.193 4.116 4.320 -0.018 0.000 0.268 31 K C -0.362 176.223 176.600 -0.024 0.000 1.078 31 K CA 0.187 56.440 56.287 -0.058 0.000 0.775 31 K CB -1.925 30.545 32.500 -0.049 0.000 1.253 31 K HN 0.246 nan 8.250 nan 0.000 0.486 32 L N 0.654 121.875 121.223 -0.004 0.000 2.375 32 L HA 0.274 4.603 4.340 -0.018 0.000 0.271 32 L C 0.756 177.644 176.870 0.030 0.000 1.107 32 L CA -0.620 54.238 54.840 0.029 0.000 0.806 32 L CB 0.910 43.012 42.059 0.072 0.000 1.146 32 L HN 0.074 nan 8.230 nan 0.000 0.447 33 K N 2.580 122.997 120.400 0.029 0.000 2.312 33 K HA 0.224 4.533 4.320 -0.018 0.000 0.287 33 K C -0.669 175.953 176.600 0.037 0.000 1.062 33 K CA -0.735 55.568 56.287 0.028 0.000 0.934 33 K CB 0.858 33.372 32.500 0.023 0.000 1.027 33 K HN 0.349 nan 8.250 nan 0.000 0.478 34 L N 6.643 127.888 121.223 0.036 0.000 2.385 34 L HA 0.093 4.422 4.340 -0.018 0.000 0.281 34 L C 0.451 177.353 176.870 0.054 0.000 1.106 34 L CA 0.440 55.306 54.840 0.042 0.000 0.856 34 L CB 0.396 42.475 42.059 0.034 0.000 1.186 34 L HN 0.859 nan 8.230 nan 0.000 0.453 35 L N 4.911 126.183 121.223 0.082 0.000 2.131 35 L HA 0.334 4.663 4.340 -0.018 0.000 0.206 35 L C 1.217 178.142 176.870 0.092 0.000 1.087 35 L CA 0.757 55.643 54.840 0.076 0.000 0.767 35 L CB -0.562 41.543 42.059 0.076 0.000 0.917 35 L HN 0.896 nan 8.230 nan 0.000 0.441 36 G N -1.428 107.468 108.800 0.159 0.000 2.343 36 G HA2 0.318 4.267 3.960 -0.018 0.000 0.289 36 G HA3 0.318 4.267 3.960 -0.018 0.000 0.289 36 G C -1.499 173.553 174.900 0.254 0.000 1.295 36 G CA -0.755 44.443 45.100 0.164 0.000 0.869 36 G HN -0.162 nan 8.290 nan 0.000 0.522 37 M N -0.037 119.685 119.600 0.203 0.000 2.664 37 M HA 0.638 5.108 4.480 -0.018 0.000 0.279 37 M C -0.949 175.463 176.300 0.186 0.000 1.275 37 M CA -0.779 54.587 55.300 0.109 0.000 0.829 37 M CB 3.027 35.627 32.600 0.000 0.000 1.727 37 M HN 0.872 nan 8.290 nan 0.000 0.459 38 E N -0.120 120.141 120.200 0.102 0.000 2.392 38 E HA 0.468 4.807 4.350 -0.018 0.000 0.279 38 E C -2.056 174.560 176.600 0.026 0.000 0.964 38 E CA -0.976 55.491 56.400 0.112 0.000 0.777 38 E CB 1.979 31.815 29.700 0.227 0.000 1.249 38 E HN 0.392 nan 8.360 nan 0.000 0.449 39 D N 1.921 122.337 120.400 0.027 0.000 2.177 39 D HA 0.324 4.953 4.640 -0.018 0.000 0.247 39 D C -0.648 175.663 176.300 0.018 0.000 1.063 39 D CA -0.317 53.687 54.000 0.007 0.000 0.867 39 D CB 1.803 42.605 40.800 0.004 0.000 1.168 39 D HN 0.372 nan 8.370 nan 0.000 0.445 40 L N 4.265 125.492 121.223 0.007 0.000 2.637 40 L HA 0.210 4.539 4.340 -0.018 0.000 0.241 40 L C -1.674 175.198 176.870 0.004 0.000 1.398 40 L CA -1.323 53.526 54.840 0.015 0.000 0.895 40 L CB 1.600 43.672 42.059 0.023 0.000 1.183 40 L HN 0.156 nan 8.230 nan 0.000 0.497 41 P HA -0.175 nan 4.420 nan 0.000 0.223 41 P C 1.390 178.690 177.300 -0.000 0.000 1.144 41 P CA 1.235 64.334 63.100 -0.001 0.000 0.783 41 P CB 0.184 31.884 31.700 0.001 0.000 0.771 42 S N -0.925 114.778 115.700 0.006 0.000 2.406 42 S HA -0.087 4.372 4.470 -0.018 0.000 0.228 42 S C 1.736 176.338 174.600 0.003 0.000 1.020 42 S CA 0.667 58.871 58.200 0.008 0.000 0.965 42 S CB -0.741 62.468 63.200 0.015 0.000 0.798 42 S HN 0.075 nan 8.310 nan 0.000 0.488 43 Q N 0.703 120.504 119.800 0.001 0.000 2.220 43 Q HA 0.290 4.620 4.340 -0.018 0.000 0.205 43 Q C 1.063 177.046 176.000 -0.028 0.000 0.865 43 Q CA 0.455 56.251 55.803 -0.012 0.000 0.960 43 Q CB 0.208 28.943 28.738 -0.004 0.000 1.097 43 Q HN 0.760 nan 8.270 nan 0.000 0.493 44 G N 1.402 110.189 108.800 -0.021 0.000 2.341 44 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.292 44 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.292 44 G C 0.240 175.117 174.900 -0.038 0.000 1.021 44 G CA 0.726 45.810 45.100 -0.026 0.000 0.905 44 G HN 0.311 nan 8.290 nan 0.000 0.508 45 V N -4.046 115.844 119.914 -0.040 0.000 2.876 45 V HA 0.861 4.970 4.120 -0.018 0.000 0.312 45 V C -0.096 175.965 176.094 -0.055 0.000 1.085 45 V CA -1.608 60.657 62.300 -0.058 0.000 0.945 45 V CB 2.154 33.930 31.823 -0.078 0.000 1.017 45 V HN 0.386 nan 8.190 nan 0.000 0.428 46 K N 2.824 123.181 120.400 -0.072 0.000 2.182 46 K HA 0.764 5.073 4.320 -0.018 0.000 0.262 46 K C -1.407 175.105 176.600 -0.147 0.000 0.957 46 K CA -0.775 55.462 56.287 -0.084 0.000 0.842 46 K CB 1.599 34.058 32.500 -0.068 0.000 1.099 46 K HN 0.836 nan 8.250 nan 0.000 0.438 47 I N 2.558 123.000 120.570 -0.213 0.000 2.545 47 I HA 0.423 4.582 4.170 -0.018 0.000 0.292 47 I C -0.653 175.109 176.117 -0.592 0.000 1.040 47 I CA -1.092 59.955 61.300 -0.422 0.000 1.068 47 I CB 2.104 39.786 38.000 -0.531 0.000 1.251 47 I HN 0.661 nan 8.210 nan 0.000 0.424 48 A N 5.831 128.285 122.820 -0.611 0.000 2.342 48 A HA 0.841 5.151 4.320 -0.018 0.000 0.323 48 A C -1.273 175.920 177.584 -0.653 0.000 1.125 48 A CA -0.343 51.382 52.037 -0.520 0.000 0.785 48 A CB 0.683 19.532 19.000 -0.252 0.000 1.221 48 A HN 0.530 nan 8.150 nan 0.000 0.463 49 F N 1.821 121.720 119.950 -0.084 0.000 2.411 49 F HA 0.568 5.085 4.527 -0.016 0.000 0.352 49 F C -0.143 175.614 175.800 -0.072 0.000 1.123 49 F CA -0.393 57.554 58.000 -0.088 0.000 1.044 49 F CB 1.561 40.518 39.000 -0.072 0.000 1.135 49 F HN 0.303 nan 8.300 nan 0.000 0.461 50 L N 2.647 123.909 121.223 0.065 0.000 2.322 50 L HA 0.435 4.764 4.340 -0.018 0.000 0.281 50 L C -0.122 176.786 176.870 0.062 0.000 1.014 50 L CA -0.761 54.101 54.840 0.037 0.000 0.815 50 L CB 1.929 43.970 42.059 -0.030 0.000 1.247 50 L HN 0.583 nan 8.230 nan 0.000 0.421 51 E N 3.457 123.691 120.200 0.058 0.000 2.289 51 E HA 0.382 4.721 4.350 -0.018 0.000 0.278 51 E C -1.073 175.557 176.600 0.050 0.000 1.032 51 E CA -0.271 56.160 56.400 0.051 0.000 0.854 51 E CB 1.266 30.988 29.700 0.037 0.000 1.046 51 E HN 0.500 nan 8.360 nan 0.000 0.409 52 I N 5.853 126.455 120.570 0.053 0.000 2.542 52 I HA 0.372 4.531 4.170 -0.018 0.000 0.278 52 I C 0.322 176.466 176.117 0.044 0.000 1.069 52 I CA 0.167 61.497 61.300 0.051 0.000 1.100 52 I CB 0.163 38.202 38.000 0.064 0.000 1.204 52 I HN 0.875 nan 8.210 nan 0.000 0.470 53 G N 6.635 115.455 108.800 0.034 0.000 2.591 53 G HA2 -0.324 3.625 3.960 -0.018 0.000 0.298 53 G HA3 -0.324 3.625 3.960 -0.018 0.000 0.298 53 G C 0.532 175.449 174.900 0.029 0.000 1.195 53 G CA 0.564 45.681 45.100 0.029 0.000 0.989 53 G HN 0.696 nan 8.290 nan 0.000 0.551 54 E N 0.915 121.133 120.200 0.030 0.000 2.489 54 E HA 0.262 4.601 4.350 -0.018 0.000 0.193 54 E C 1.083 177.707 176.600 0.041 0.000 1.057 54 E CA 0.912 57.329 56.400 0.029 0.000 0.866 54 E CB 0.260 29.974 29.700 0.023 0.000 0.916 54 E HN 0.343 nan 8.360 nan 0.000 0.500 55 S N 0.320 116.051 115.700 0.052 0.000 2.768 55 S HA 0.545 5.004 4.470 -0.018 0.000 0.300 55 S C -0.051 174.601 174.600 0.086 0.000 1.122 55 S CA -0.710 57.535 58.200 0.075 0.000 0.995 55 S CB 1.612 64.858 63.200 0.076 0.000 1.195 55 S HN -0.033 nan 8.310 nan 0.000 0.547 56 K N 0.358 120.833 120.400 0.125 0.000 2.435 56 K HA 0.562 4.871 4.320 -0.018 0.000 0.251 56 K C -1.329 175.348 176.600 0.127 0.000 0.954 56 K CA -0.508 55.855 56.287 0.126 0.000 0.820 56 K CB 1.855 34.448 32.500 0.156 0.000 1.292 56 K HN 0.415 nan 8.250 nan 0.000 0.436 57 I N 2.094 122.704 120.570 0.067 0.000 2.336 57 I HA 0.159 4.319 4.170 -0.018 0.000 0.292 57 I C -0.367 175.711 176.117 -0.065 0.000 0.991 57 I CA -0.333 60.968 61.300 0.002 0.000 1.227 57 I CB 1.324 39.296 38.000 -0.047 0.000 1.366 57 I HN 0.417 nan 8.210 nan 0.000 0.466 58 E N 7.415 127.563 120.200 -0.086 0.000 2.114 58 E HA 0.421 4.761 4.350 -0.018 0.000 0.266 58 E C -1.147 175.306 176.600 -0.245 0.000 0.896 58 E CA -0.592 55.685 56.400 -0.205 0.000 0.750 58 E CB 1.842 31.418 29.700 -0.207 0.000 1.121 58 E HN 0.450 nan 8.360 nan 0.000 0.413 59 L N 4.661 125.691 121.223 -0.322 0.000 2.281 59 L HA 0.350 4.679 4.340 -0.018 0.000 0.285 59 L C -0.447 176.279 176.870 -0.242 0.000 1.074 59 L CA -0.506 54.172 54.840 -0.269 0.000 0.817 59 L CB 0.233 42.118 42.059 -0.290 0.000 1.168 59 L HN 0.375 nan 8.230 nan 0.000 0.434 60 L N 4.105 125.220 121.223 -0.180 0.000 2.280 60 L HA 0.474 4.803 4.340 -0.018 0.000 0.287 60 L C -0.052 176.743 176.870 -0.126 0.000 1.023 60 L CA -0.231 54.507 54.840 -0.170 0.000 0.819 60 L CB 1.477 43.420 42.059 -0.194 0.000 1.212 60 L HN 0.597 nan 8.230 nan 0.000 0.420 61 E N 6.043 126.177 120.200 -0.111 0.000 2.158 61 E HA 0.418 4.757 4.350 -0.018 0.000 0.271 61 E C -2.497 174.065 176.600 -0.064 0.000 0.911 61 E CA -2.118 54.238 56.400 -0.072 0.000 0.767 61 E CB 1.995 31.656 29.700 -0.065 0.000 1.120 61 E HN 0.233 nan 8.360 nan 0.000 0.405 62 P HA 0.030 nan 4.420 nan 0.000 0.271 62 P C 0.289 177.571 177.300 -0.030 0.000 1.216 62 P CA 0.087 63.164 63.100 -0.039 0.000 0.776 62 P CB 1.104 32.791 31.700 -0.021 0.000 0.881 63 L N 1.018 122.224 121.223 -0.029 0.000 2.416 63 L HA 0.063 4.392 4.340 -0.018 0.000 0.216 63 L C 1.351 178.212 176.870 -0.015 0.000 1.098 63 L CA 0.801 55.628 54.840 -0.022 0.000 0.840 63 L CB -0.132 41.915 42.059 -0.021 0.000 0.981 63 L HN 0.538 nan 8.230 nan 0.000 0.462 64 S N -2.898 112.794 115.700 -0.014 0.000 2.625 64 S HA 0.281 4.741 4.470 -0.018 0.000 0.271 64 S C 0.316 174.912 174.600 -0.008 0.000 1.161 64 S CA -0.800 57.395 58.200 -0.010 0.000 0.820 64 S CB 1.419 64.614 63.200 -0.008 0.000 1.137 64 S HN -0.102 nan 8.310 nan 0.000 0.470 65 E N 0.855 121.052 120.200 -0.005 0.000 2.265 65 E HA -0.041 4.298 4.350 -0.018 0.000 0.196 65 E C 1.064 177.662 176.600 -0.002 0.000 0.996 65 E CA 0.942 57.340 56.400 -0.003 0.000 0.832 65 E CB -0.160 29.538 29.700 -0.003 0.000 0.756 65 E HN 0.650 nan 8.360 nan 0.000 0.491 66 E N 0.633 120.831 120.200 -0.004 0.000 2.481 66 E HA 0.013 4.352 4.350 -0.018 0.000 0.195 66 E C 0.567 177.163 176.600 -0.007 0.000 1.047 66 E CA -0.031 56.367 56.400 -0.004 0.000 0.867 66 E CB 0.055 29.753 29.700 -0.004 0.000 0.858 66 E HN -0.033 nan 8.360 nan 0.000 0.513 67 S N 2.287 117.980 115.700 -0.010 0.000 2.552 67 S HA -0.004 4.456 4.470 -0.018 0.000 0.289 67 S C -1.385 173.206 174.600 -0.014 0.000 1.304 67 S CA -1.170 57.018 58.200 -0.020 0.000 1.063 67 S CB 0.866 64.050 63.200 -0.027 0.000 0.848 67 S HN -0.088 nan 8.310 nan 0.000 0.499 68 P HA -0.126 nan 4.420 nan 0.000 0.218 68 P C 1.452 178.759 177.300 0.011 0.000 1.148 68 P CA 0.962 64.052 63.100 -0.016 0.000 0.822 68 P CB -0.069 31.594 31.700 -0.062 0.000 0.784 69 I N 0.140 120.678 120.570 -0.053 0.000 2.286 69 I HA -0.135 4.024 4.170 -0.018 0.000 0.245 69 I C 2.503 178.661 176.117 0.068 0.000 1.104 69 I CA 1.230 62.498 61.300 -0.053 0.000 1.397 69 I CB -1.884 36.026 38.000 -0.151 0.000 1.072 69 I HN -0.077 nan 8.210 nan 0.000 0.417 70 A N 1.153 123.991 122.820 0.030 0.000 1.908 70 A HA -0.244 4.065 4.320 -0.018 0.000 0.218 70 A C 2.359 179.976 177.584 0.054 0.000 1.181 70 A CA 1.839 53.898 52.037 0.036 0.000 0.627 70 A CB -0.540 18.467 19.000 0.011 0.000 0.818 70 A HN 0.359 nan 8.150 nan 0.000 0.445 71 K N -1.557 118.880 120.400 0.062 0.000 2.057 71 K HA -0.089 4.220 4.320 -0.018 0.000 0.207 71 K C 1.742 178.399 176.600 0.095 0.000 1.049 71 K CA 1.510 57.833 56.287 0.060 0.000 0.931 71 K CB -0.360 32.171 32.500 0.051 0.000 0.714 71 K HN 0.503 nan 8.250 nan 0.000 0.440 72 F N 1.716 121.669 119.950 0.004 0.000 2.095 72 F HA -0.183 4.334 4.527 -0.016 0.000 0.298 72 F C 1.802 177.614 175.800 0.020 0.000 1.104 72 F CA 1.422 59.441 58.000 0.032 0.000 1.232 72 F CB -0.092 38.972 39.000 0.105 0.000 0.987 72 F HN -0.100 nan 8.300 nan 0.000 0.475 73 I N 0.100 120.743 120.570 0.121 0.000 2.226 73 I HA -0.313 3.846 4.170 -0.018 0.000 0.245 73 I C 2.336 178.405 176.117 -0.081 0.000 1.100 73 I CA 1.393 62.694 61.300 0.001 0.000 1.374 73 I CB -0.672 37.372 38.000 0.074 0.000 1.057 73 I HN 0.269 nan 8.210 nan 0.000 0.413 74 Q N 0.489 120.262 119.800 -0.045 0.000 2.084 74 Q HA -0.260 4.069 4.340 -0.018 0.000 0.202 74 Q C 2.145 178.092 176.000 -0.090 0.000 0.978 74 Q CA 1.574 57.346 55.803 -0.053 0.000 0.844 74 Q CB -0.084 28.639 28.738 -0.025 0.000 0.898 74 Q HN 0.232 nan 8.270 nan 0.000 0.426 75 K N -0.232 120.092 120.400 -0.126 0.000 2.211 75 K HA 0.044 4.353 4.320 -0.018 0.000 0.201 75 K C 1.521 177.991 176.600 -0.217 0.000 1.052 75 K CA 0.804 57.006 56.287 -0.141 0.000 0.973 75 K CB 0.543 32.976 32.500 -0.111 0.000 0.766 75 K HN -0.042 nan 8.250 nan 0.000 0.466 76 R N -1.030 119.240 120.500 -0.382 0.000 2.419 76 R HA 0.311 4.640 4.340 -0.018 0.000 0.235 76 R C 0.260 176.348 176.300 -0.354 0.000 0.899 76 R CA 0.607 56.438 56.100 -0.450 0.000 1.048 76 R CB 0.692 30.511 30.300 -0.803 0.000 1.182 76 R HN 0.278 nan 8.270 nan 0.000 0.544 77 G N 2.037 110.660 108.800 -0.294 0.000 2.795 77 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.664 77 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.664 77 G C -0.874 173.973 174.900 -0.089 0.000 1.381 77 G CA -0.717 44.292 45.100 -0.152 0.000 0.853 77 G HN 0.203 nan 8.290 nan 0.000 0.545 78 E N -0.021 120.184 120.200 0.008 0.000 2.398 78 E HA 0.498 4.838 4.350 -0.018 0.000 0.263 78 E C 0.880 177.551 176.600 0.118 0.000 1.046 78 E CA 0.817 57.276 56.400 0.098 0.000 0.908 78 E CB 1.012 30.747 29.700 0.059 0.000 0.963 78 E HN 1.706 nan 8.360 nan 0.000 0.431 79 G N 1.093 110.015 108.800 0.202 0.000 2.352 79 G HA2 0.049 3.999 3.960 -0.018 0.000 0.283 79 G HA3 0.049 3.999 3.960 -0.018 0.000 0.283 79 G C -1.072 173.963 174.900 0.225 0.000 1.308 79 G CA -1.155 44.051 45.100 0.177 0.000 0.892 79 G HN 0.423 nan 8.290 nan 0.000 0.504 80 I N 1.445 122.116 120.570 0.170 0.000 2.556 80 I HA 0.150 4.309 4.170 -0.018 0.000 0.284 80 I C 1.539 177.727 176.117 0.118 0.000 1.114 80 I CA -0.304 61.061 61.300 0.108 0.000 1.418 80 I CB 1.086 39.121 38.000 0.058 0.000 1.394 80 I HN 0.727 nan 8.210 nan 0.000 0.552 81 H N 6.524 125.507 119.070 -0.145 0.000 2.422 81 H HA 0.154 4.699 4.556 -0.019 0.000 0.303 81 H C -0.086 175.160 175.328 -0.136 0.000 1.033 81 H CA 0.612 56.445 56.048 -0.358 0.000 1.335 81 H CB 0.771 30.260 29.762 -0.456 0.000 1.458 81 H HN 0.760 nan 8.280 nan 0.000 0.556 82 H N -1.616 117.405 119.070 -0.083 0.000 3.003 82 H HA 0.326 4.870 4.556 -0.019 0.000 0.327 82 H C -1.611 173.673 175.328 -0.072 0.000 1.353 82 H CA -0.851 55.134 56.048 -0.105 0.000 1.142 82 H CB 1.108 30.931 29.762 0.102 0.000 1.864 82 H HN 0.046 nan 8.280 nan 0.000 0.529 83 I N 1.485 122.033 120.570 -0.037 0.000 2.436 83 I HA 0.521 4.680 4.170 -0.018 0.000 0.289 83 I C -0.159 175.982 176.117 0.039 0.000 1.010 83 I CA -0.776 60.494 61.300 -0.050 0.000 1.098 83 I CB 1.789 39.761 38.000 -0.045 0.000 1.266 83 I HN 0.744 nan 8.210 nan 0.000 0.434 84 A N 7.750 130.482 122.820 -0.147 0.000 2.276 84 A HA 0.777 5.086 4.320 -0.018 0.000 0.316 84 A C -0.528 177.004 177.584 -0.086 0.000 1.229 84 A CA -0.439 51.460 52.037 -0.230 0.000 0.851 84 A CB 0.439 18.968 19.000 -0.784 0.000 1.165 84 A HN 0.677 nan 8.150 nan 0.000 0.513 85 I N 2.709 123.304 120.570 0.043 0.000 2.321 85 I HA 0.362 4.521 4.170 -0.018 0.000 0.291 85 I C 1.025 177.201 176.117 0.098 0.000 0.998 85 I CA -0.370 60.991 61.300 0.101 0.000 1.227 85 I CB 1.708 39.823 38.000 0.192 0.000 1.368 85 I HN 0.726 nan 8.210 nan 0.000 0.466 86 G N 6.155 114.984 108.800 0.049 0.000 2.364 86 G HA2 0.486 4.435 3.960 -0.018 0.000 0.267 86 G HA3 0.486 4.435 3.960 -0.018 0.000 0.267 86 G C -0.258 174.635 174.900 -0.012 0.000 1.233 86 G CA -0.236 44.881 45.100 0.028 0.000 0.885 86 G HN 0.527 nan 8.290 nan 0.000 0.490 87 V N 0.499 120.381 119.914 -0.053 0.000 3.001 87 V HA 0.586 4.695 4.120 -0.018 0.000 0.314 87 V C 0.818 176.850 176.094 -0.103 0.000 1.099 87 V CA -1.134 61.087 62.300 -0.132 0.000 0.989 87 V CB 2.131 33.764 31.823 -0.315 0.000 1.040 87 V HN 0.671 nan 8.190 nan 0.000 0.434 88 K N 0.855 121.190 120.400 -0.108 0.000 2.044 88 K HA 0.152 4.462 4.320 -0.018 0.000 0.204 88 K C 0.840 177.391 176.600 -0.082 0.000 1.049 88 K CA 1.478 57.718 56.287 -0.078 0.000 0.945 88 K CB 0.099 32.558 32.500 -0.068 0.000 0.724 88 K HN 0.701 nan 8.250 nan 0.000 0.440 89 S N 0.425 116.058 115.700 -0.111 0.000 2.664 89 S HA 0.253 4.712 4.470 -0.018 0.000 0.262 89 S C 0.453 174.973 174.600 -0.134 0.000 1.229 89 S CA -0.562 57.580 58.200 -0.097 0.000 1.151 89 S CB 0.496 63.650 63.200 -0.078 0.000 1.054 89 S HN 0.264 nan 8.310 nan 0.000 0.483 90 I N 3.821 124.325 120.570 -0.110 0.000 2.286 90 I HA -0.119 4.040 4.170 -0.018 0.000 0.248 90 I C 1.947 178.021 176.117 -0.072 0.000 1.115 90 I CA 1.445 62.675 61.300 -0.116 0.000 1.392 90 I CB 0.098 38.076 38.000 -0.036 0.000 1.065 90 I HN 0.657 nan 8.210 nan 0.000 0.418 91 E N 0.778 120.953 120.200 -0.042 0.000 2.085 91 E HA -0.242 4.097 4.350 -0.018 0.000 0.194 91 E C 1.924 178.507 176.600 -0.028 0.000 0.994 91 E CA 1.248 57.637 56.400 -0.018 0.000 0.801 91 E CB -0.487 29.206 29.700 -0.013 0.000 0.743 91 E HN 0.624 nan 8.360 nan 0.000 0.453 92 E N 0.660 120.826 120.200 -0.057 0.000 2.107 92 E HA -0.076 4.263 4.350 -0.018 0.000 0.191 92 E C 2.098 178.649 176.600 -0.082 0.000 0.982 92 E CA 0.400 56.765 56.400 -0.059 0.000 0.809 92 E CB -0.107 29.554 29.700 -0.066 0.000 0.756 92 E HN 0.113 nan 8.360 nan 0.000 0.459 93 R N 0.664 121.066 120.500 -0.163 0.000 2.092 93 R HA 0.028 4.358 4.340 -0.018 0.000 0.231 93 R C 2.485 178.758 176.300 -0.044 0.000 1.119 93 R CA 0.513 56.455 56.100 -0.262 0.000 0.970 93 R CB -0.691 29.164 30.300 -0.741 0.000 0.864 93 R HN 0.254 nan 8.270 nan 0.000 0.440 94 I N 0.817 121.413 120.570 0.043 0.000 2.179 94 I HA -0.304 3.855 4.170 -0.018 0.000 0.242 94 I C 2.629 178.809 176.117 0.104 0.000 1.088 94 I CA 1.295 62.699 61.300 0.174 0.000 1.357 94 I CB -0.264 37.823 38.000 0.145 0.000 1.051 94 I HN 0.090 nan 8.210 nan 0.000 0.409 95 Q N 1.190 121.019 119.800 0.049 0.000 2.096 95 Q HA -0.253 4.076 4.340 -0.018 0.000 0.204 95 Q C 1.942 177.962 176.000 0.033 0.000 0.982 95 Q CA 1.877 57.700 55.803 0.034 0.000 0.850 95 Q CB -0.072 28.674 28.738 0.013 0.000 0.901 95 Q HN 0.469 nan 8.270 nan 0.000 0.422 96 E N -0.960 119.256 120.200 0.025 0.000 2.047 96 E HA -0.144 4.195 4.350 -0.018 0.000 0.191 96 E C 1.993 178.622 176.600 0.050 0.000 0.987 96 E CA 1.513 57.927 56.400 0.023 0.000 0.799 96 E CB -0.134 29.565 29.700 -0.002 0.000 0.752 96 E HN 0.448 nan 8.360 nan 0.000 0.449 97 V N -0.283 119.688 119.914 0.096 0.000 2.427 97 V HA -0.221 3.889 4.120 -0.018 0.000 0.248 97 V C 1.882 178.020 176.094 0.073 0.000 1.051 97 V CA 1.571 63.936 62.300 0.109 0.000 1.048 97 V CB -0.452 31.485 31.823 0.189 0.000 0.666 97 V HN 0.078 nan 8.190 nan 0.000 0.456 98 K N 0.393 120.837 120.400 0.073 0.000 2.026 98 K HA -0.168 4.141 4.320 -0.018 0.000 0.208 98 K C 2.273 178.893 176.600 0.034 0.000 1.048 98 K CA 2.102 58.419 56.287 0.051 0.000 0.929 98 K CB -0.293 32.237 32.500 0.051 0.000 0.713 98 K HN 0.614 nan 8.250 nan 0.000 0.439 99 E N 0.492 120.711 120.200 0.031 0.000 2.209 99 E HA -0.186 4.153 4.350 -0.018 0.000 0.196 99 E C 1.376 177.987 176.600 0.019 0.000 0.993 99 E CA 0.910 57.323 56.400 0.021 0.000 0.819 99 E CB -0.041 29.669 29.700 0.016 0.000 0.745 99 E HN 0.181 nan 8.360 nan 0.000 0.477 100 N N -1.080 117.634 118.700 0.024 0.000 2.398 100 N HA 0.009 4.738 4.740 -0.018 0.000 0.188 100 N C 0.462 175.982 175.510 0.018 0.000 1.122 100 N CA 0.785 53.846 53.050 0.019 0.000 0.866 100 N CB 0.895 39.395 38.487 0.022 0.000 0.970 100 N HN 0.200 nan 8.380 nan 0.000 0.462 101 G N -1.233 107.579 108.800 0.019 0.000 2.163 101 G HA2 -0.222 3.727 3.960 -0.018 0.000 0.213 101 G HA3 -0.222 3.727 3.960 -0.018 0.000 0.213 101 G C -0.259 174.651 174.900 0.016 0.000 0.991 101 G CA 0.082 45.190 45.100 0.014 0.000 0.653 101 G HN 0.169 nan 8.290 nan 0.000 0.518 102 V N 1.585 121.514 119.914 0.026 0.000 2.555 102 V HA 0.379 4.488 4.120 -0.018 0.000 0.286 102 V C 0.900 177.014 176.094 0.033 0.000 1.044 102 V CA 0.192 62.510 62.300 0.029 0.000 1.026 102 V CB 1.666 33.508 31.823 0.033 0.000 0.981 102 V HN 0.521 nan 8.190 nan 0.000 0.480 103 Q N 4.682 124.500 119.800 0.031 0.000 2.267 103 Q HA 0.386 4.715 4.340 -0.018 0.000 0.255 103 Q C -0.778 175.282 176.000 0.101 0.000 0.923 103 Q CA -0.666 55.159 55.803 0.037 0.000 0.925 103 Q CB 0.954 29.666 28.738 -0.042 0.000 1.195 103 Q HN 0.583 nan 8.270 nan 0.000 0.417 104 M N 4.300 123.959 119.600 0.098 0.000 2.423 104 M HA 0.225 4.694 4.480 -0.018 0.000 0.335 104 M C 0.676 177.065 176.300 0.148 0.000 1.177 104 M CA -0.182 55.184 55.300 0.109 0.000 1.038 104 M CB 1.184 33.835 32.600 0.085 0.000 1.641 104 M HN 0.780 nan 8.290 nan 0.000 0.455 105 I N 1.518 122.170 120.570 0.137 0.000 2.277 105 I HA -0.184 3.975 4.170 -0.018 0.000 0.243 105 I C 0.214 176.393 176.117 0.102 0.000 1.094 105 I CA 1.098 62.462 61.300 0.108 0.000 1.393 105 I CB 0.063 38.083 38.000 0.034 0.000 1.078 105 I HN 0.696 nan 8.210 nan 0.000 0.417 106 N N 1.225 119.997 118.700 0.120 0.000 2.501 106 N HA 0.101 4.830 4.740 -0.018 0.000 0.245 106 N C -0.155 175.409 175.510 0.091 0.000 0.974 106 N CA -0.242 52.873 53.050 0.107 0.000 0.941 106 N CB 1.009 39.578 38.487 0.135 0.000 1.122 106 N HN 0.042 nan 8.380 nan 0.000 0.507 107 D N 1.013 121.458 120.400 0.076 0.000 2.269 107 D HA -0.068 4.561 4.640 -0.018 0.000 0.208 107 D C -0.014 176.325 176.300 0.064 0.000 0.963 107 D CA 1.220 55.261 54.000 0.068 0.000 0.864 107 D CB 0.427 41.260 40.800 0.055 0.000 0.936 107 D HN 0.605 nan 8.370 nan 0.000 0.505 108 E N 1.251 121.488 120.200 0.062 0.000 2.238 108 E HA 0.413 4.752 4.350 -0.018 0.000 0.267 108 E C -2.645 173.992 176.600 0.062 0.000 0.887 108 E CA -2.417 54.016 56.400 0.054 0.000 0.769 108 E CB 1.314 31.040 29.700 0.043 0.000 1.187 108 E HN -0.150 nan 8.360 nan 0.000 0.416 109 P HA -0.001 nan 4.420 nan 0.000 0.267 109 P C -0.344 176.989 177.300 0.056 0.000 1.200 109 P CA -0.132 63.003 63.100 0.057 0.000 0.772 109 P CB 0.538 32.264 31.700 0.043 0.000 0.855 110 V N -0.556 119.397 119.914 0.065 0.000 3.102 110 V HA 0.726 4.835 4.120 -0.018 0.000 0.312 110 V C -2.819 173.314 176.094 0.064 0.000 1.135 110 V CA -3.240 59.100 62.300 0.066 0.000 1.022 110 V CB 1.584 33.457 31.823 0.083 0.000 1.056 110 V HN 0.225 nan 8.190 nan 0.000 0.436 111 P HA 0.433 nan 4.420 nan 0.000 0.271 111 P C 0.095 177.441 177.300 0.076 0.000 1.220 111 P CA 0.752 63.885 63.100 0.056 0.000 0.768 111 P CB 0.812 32.539 31.700 0.044 0.000 0.848 112 G N 1.710 110.557 108.800 0.079 0.000 3.107 112 G HA2 0.635 4.584 3.960 -0.018 0.000 0.232 112 G HA3 0.635 4.584 3.960 -0.018 0.000 0.232 112 G C -0.900 174.059 174.900 0.099 0.000 1.339 112 G CA -0.721 44.442 45.100 0.106 0.000 1.033 112 G HN 0.547 nan 8.290 nan 0.000 0.567 113 A N -0.942 121.954 122.820 0.127 0.000 2.445 113 A HA 0.516 4.825 4.320 -0.018 0.000 0.242 113 A C 1.045 178.672 177.584 0.071 0.000 1.075 113 A CA 0.476 52.605 52.037 0.153 0.000 0.777 113 A CB -0.222 18.932 19.000 0.256 0.000 1.013 113 A HN 1.019 nan 8.150 nan 0.000 0.493 114 R N 0.583 121.099 120.500 0.028 0.000 3.770 114 R HA -0.216 4.113 4.340 -0.018 0.000 0.305 114 R C 1.068 177.341 176.300 -0.045 0.000 1.184 114 R CA 0.922 56.965 56.100 -0.096 0.000 0.823 114 R CB -2.411 27.739 30.300 -0.250 0.000 1.285 114 R HN 2.474 nan 8.270 nan 0.000 0.499 115 G N -1.110 107.689 108.800 -0.002 0.000 2.166 115 G HA2 -0.320 3.629 3.960 -0.018 0.000 0.260 115 G HA3 -0.320 3.629 3.960 -0.018 0.000 0.260 115 G C 0.355 175.260 174.900 0.009 0.000 0.986 115 G CA 0.512 45.614 45.100 0.004 0.000 0.683 115 G HN 0.928 nan 8.290 nan 0.000 0.527 116 A N -0.364 122.467 122.820 0.018 0.000 2.386 116 A HA 0.622 4.931 4.320 -0.018 0.000 0.248 116 A C 0.591 178.196 177.584 0.034 0.000 1.082 116 A CA 0.069 52.122 52.037 0.027 0.000 0.789 116 A CB 0.386 19.415 19.000 0.048 0.000 1.025 116 A HN 0.357 nan 8.150 nan 0.000 0.490 117 Q N 0.352 120.169 119.800 0.027 0.000 2.256 117 Q HA 0.472 4.802 4.340 -0.018 0.000 0.254 117 Q C -0.261 175.757 176.000 0.030 0.000 0.916 117 Q CA -0.270 55.551 55.803 0.030 0.000 0.932 117 Q CB 1.420 30.171 28.738 0.021 0.000 1.207 117 Q HN 0.831 nan 8.270 nan 0.000 0.426 118 V N -1.469 118.461 119.914 0.028 0.000 3.040 118 V HA 1.025 5.134 4.120 -0.018 0.000 0.312 118 V C -1.269 174.813 176.094 -0.019 0.000 1.115 118 V CA -1.004 61.282 62.300 -0.023 0.000 0.998 118 V CB 2.093 33.874 31.823 -0.070 0.000 1.042 118 V HN 0.781 nan 8.190 nan 0.000 0.433 119 A N 2.722 125.482 122.820 -0.101 0.000 2.488 119 A HA 0.845 5.154 4.320 -0.018 0.000 0.295 119 A C -1.448 176.011 177.584 -0.209 0.000 1.045 119 A CA -0.362 51.656 52.037 -0.031 0.000 0.703 119 A CB 1.234 20.283 19.000 0.082 0.000 1.271 119 A HN 0.874 nan 8.150 nan 0.000 0.400 120 F N 1.832 121.748 119.950 -0.057 0.000 2.408 120 F HA 0.567 5.085 4.527 -0.014 0.000 0.344 120 F C 0.186 175.920 175.800 -0.109 0.000 1.112 120 F CA -0.437 57.494 58.000 -0.114 0.000 1.096 120 F CB 1.451 40.373 39.000 -0.131 0.000 1.129 120 F HN 0.375 nan 8.300 nan 0.000 0.486 121 L N 3.249 124.472 121.223 -0.001 0.000 2.418 121 L HA 0.213 4.542 4.340 -0.018 0.000 0.265 121 L C 0.379 177.299 176.870 0.082 0.000 1.143 121 L CA -0.340 54.500 54.840 0.000 0.000 0.809 121 L CB 0.072 42.075 42.059 -0.093 0.000 1.124 121 L HN 0.473 nan 8.230 nan 0.000 0.456 122 H N 3.661 122.747 119.070 0.027 0.000 2.767 122 H HA 0.115 4.659 4.556 -0.019 0.000 0.316 122 H C -1.779 173.566 175.328 0.029 0.000 1.059 122 H CA -1.561 54.502 56.048 0.026 0.000 1.461 122 H CB 1.499 31.273 29.762 0.019 0.000 1.475 122 H HN 0.357 nan 8.280 nan 0.000 0.531 123 P HA -0.106 nan 4.420 nan 0.000 0.221 123 P C 1.333 178.750 177.300 0.194 0.000 1.145 123 P CA 0.848 64.000 63.100 0.087 0.000 0.795 123 P CB 0.361 32.047 31.700 -0.022 0.000 0.775 124 R N -0.901 119.841 120.500 0.403 0.000 2.237 124 R HA 0.087 4.416 4.340 -0.018 0.000 0.219 124 R C 1.752 178.110 176.300 0.096 0.000 1.080 124 R CA 0.819 57.030 56.100 0.186 0.000 0.995 124 R CB -1.162 29.172 30.300 0.056 0.000 0.875 124 R HN 0.210 nan 8.270 nan 0.000 0.462 125 S N -0.106 115.666 115.700 0.120 0.000 2.558 125 S HA 0.174 4.633 4.470 -0.018 0.000 0.217 125 S C 1.068 175.717 174.600 0.082 0.000 0.975 125 S CA 0.528 58.772 58.200 0.074 0.000 0.912 125 S CB 0.619 63.861 63.200 0.068 0.000 0.776 125 S HN 0.360 nan 8.310 nan 0.000 0.526 126 A N 0.953 123.841 122.820 0.113 0.000 2.585 126 A HA 0.433 4.742 4.320 -0.018 0.000 0.281 126 A C 0.163 177.820 177.584 0.121 0.000 0.945 126 A CA -0.492 51.631 52.037 0.143 0.000 1.031 126 A CB 0.202 19.358 19.000 0.259 0.000 1.221 126 A HN 0.102 nan 8.150 nan 0.000 0.496 127 R N -0.738 119.813 120.500 0.085 0.000 3.333 127 R HA -0.227 4.102 4.340 -0.018 0.000 0.256 127 R C 1.077 177.410 176.300 0.054 0.000 1.010 127 R CA 1.138 57.276 56.100 0.064 0.000 0.680 127 R CB -2.502 27.833 30.300 0.058 0.000 1.102 127 R HN 1.963 nan 8.270 nan 0.000 0.440 128 G N -2.123 106.709 108.800 0.052 0.000 2.176 128 G HA2 -0.336 3.614 3.960 -0.018 0.000 0.253 128 G HA3 -0.336 3.614 3.960 -0.018 0.000 0.253 128 G C 0.150 175.044 174.900 -0.010 0.000 0.979 128 G CA 0.103 45.220 45.100 0.027 0.000 0.641 128 G HN 0.320 nan 8.290 nan 0.000 0.530 129 V N 1.218 121.119 119.914 -0.023 0.000 2.481 129 V HA 0.634 4.743 4.120 -0.018 0.000 0.286 129 V C 0.495 176.459 176.094 -0.217 0.000 1.042 129 V CA -0.754 61.447 62.300 -0.164 0.000 0.928 129 V CB 1.715 33.384 31.823 -0.256 0.000 0.986 129 V HN 0.385 nan 8.190 nan 0.000 0.462 130 L N 6.570 127.625 121.223 -0.280 0.000 2.268 130 L HA 0.448 4.777 4.340 -0.018 0.000 0.289 130 L C -0.849 175.859 176.870 -0.270 0.000 1.064 130 L CA 0.247 54.967 54.840 -0.200 0.000 0.824 130 L CB -0.163 41.769 42.059 -0.211 0.000 1.202 130 L HN 0.505 nan 8.230 nan 0.000 0.433 131 Y N 3.242 123.540 120.300 -0.004 0.000 2.334 131 Y HA 0.492 5.031 4.550 -0.018 0.000 0.328 131 Y C 0.336 176.108 175.900 -0.214 0.000 1.130 131 Y CA -0.421 57.624 58.100 -0.092 0.000 1.163 131 Y CB 1.267 39.621 38.460 -0.176 0.000 1.207 131 Y HN 0.542 nan 8.280 nan 0.000 0.471 132 E N 2.837 122.937 120.200 -0.166 0.000 2.210 132 E HA 0.370 4.709 4.350 -0.018 0.000 0.266 132 E C -1.715 174.729 176.600 -0.259 0.000 0.883 132 E CA -0.679 55.387 56.400 -0.556 0.000 0.761 132 E CB 0.915 30.088 29.700 -0.878 0.000 1.156 132 E HN 0.384 nan 8.360 nan 0.000 0.412 133 F N 2.467 122.281 119.950 -0.226 0.000 2.384 133 F HA 0.355 4.879 4.527 -0.005 0.000 0.338 133 F C 0.313 176.024 175.800 -0.149 0.000 1.103 133 F CA -1.155 56.763 58.000 -0.137 0.000 1.157 133 F CB 1.312 40.257 39.000 -0.093 0.000 1.167 133 F HN 0.351 nan 8.300 nan 0.000 0.529 134 C N 4.203 123.574 119.300 0.119 0.000 2.432 134 C HA 0.450 4.899 4.460 -0.018 0.000 0.334 134 C C -0.692 174.320 174.990 0.036 0.000 1.155 134 C CA -0.500 58.552 59.018 0.057 0.000 1.335 134 C CB 0.143 27.928 27.740 0.074 0.000 1.964 134 C HN 0.924 nan 8.230 nan 0.000 0.444 135 E N 4.469 124.682 120.200 0.021 0.000 2.155 135 E HA 0.500 4.840 4.350 -0.018 0.000 0.264 135 E C -1.033 175.570 176.600 0.006 0.000 0.886 135 E CA -0.378 56.021 56.400 -0.002 0.000 0.752 135 E CB 0.858 30.547 29.700 -0.019 0.000 1.133 135 E HN 0.602 nan 8.360 nan 0.000 0.414 136 K N 2.942 123.343 120.400 0.002 0.000 2.207 136 K HA 0.306 4.615 4.320 -0.018 0.000 0.255 136 K C -0.778 175.815 176.600 -0.012 0.000 0.941 136 K CA -0.722 55.563 56.287 -0.003 0.000 0.825 136 K CB 1.427 33.926 32.500 -0.002 0.000 1.119 136 K HN 0.240 nan 8.250 nan 0.000 0.430 137 K N 2.199 122.590 120.400 -0.014 0.000 2.350 137 K HA 0.033 4.342 4.320 -0.018 0.000 0.279 137 K C -0.774 175.815 176.600 -0.019 0.000 1.027 137 K CA -0.104 56.174 56.287 -0.016 0.000 0.969 137 K CB 0.519 33.010 32.500 -0.016 0.000 0.954 137 K HN 0.508 nan 8.250 nan 0.000 0.474 138 E N 3.563 123.753 120.200 -0.018 0.000 2.265 138 E HA 0.033 4.372 4.350 -0.018 0.000 0.272 138 E C -0.821 175.767 176.600 -0.019 0.000 1.067 138 E CA 0.189 56.578 56.400 -0.018 0.000 0.900 138 E CB 0.565 30.256 29.700 -0.016 0.000 1.017 138 E HN 0.272 nan 8.360 nan 0.000 0.431 139 Q N 1.683 121.470 119.800 -0.022 0.000 2.294 139 Q HA 0.708 5.038 4.340 -0.018 0.000 0.264 139 Q C -1.215 174.771 176.000 -0.022 0.000 0.992 139 Q CA -0.796 54.993 55.803 -0.023 0.000 0.747 139 Q CB 2.159 30.881 28.738 -0.027 0.000 1.262 139 Q HN 0.632 nan 8.270 nan 0.000 0.452 140 A N 2.682 125.491 122.820 -0.018 0.000 2.610 140 A HA 0.850 5.159 4.320 -0.018 0.000 0.291 140 A C -1.177 176.399 177.584 -0.014 0.000 1.086 140 A CA -0.392 51.635 52.037 -0.016 0.000 0.677 140 A CB 2.035 21.026 19.000 -0.014 0.000 1.278 140 A HN 0.696 nan 8.150 nan 0.000 0.414 141 E N 1.069 121.262 120.200 -0.012 0.000 6.316 141 E HA -0.022 4.317 4.350 -0.018 0.000 0.551 141 E C -0.670 175.924 176.600 -0.010 0.000 1.205 141 E CA 0.774 57.168 56.400 -0.010 0.000 2.981 141 E CB -1.248 28.446 29.700 -0.009 0.000 0.802 141 E HN 2.074 nan 8.360 nan 0.000 0.262 142 N N 0.000 118.695 118.700 -0.008 0.000 1.763 142 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 142 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 142 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 142 N HN 0.000 nan 8.380 nan 0.000 0.667